============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 27 1.040 63.049 164.731 135.064 -99.200 -91.000 TRP6 27 1.020 64.986 163.384 134.865 -99.200 -91.000 TYR 84 0.840 59.018 154.295 170.202 -99.200 -91.000 TYR 105 0.840 56.123 146.496 158.645 -99.200 -91.000 PHE 140 1.000 44.633 163.504 158.385 -99.200 -91.000 TYR 147 0.840 62.060 169.799 160.421 -99.200 -91.000 HIS 149 0.900 57.179 164.664 152.718 -99.200 -91.000 TYR 150 0.840 62.242 173.645 155.401 -99.200 -91.000 TRP 158 1.040 67.622 173.396 144.646 -99.200 -91.000 TRP6 158 1.020 66.420 174.835 143.212 -99.200 -91.000 HIS 167 0.900 55.370 174.152 135.707 -99.200 -91.000 PHE 168 1.000 56.318 168.471 144.587 -99.200 -91.000 PHE 184 1.000 64.781 172.889 149.433 -99.200 -91.000 TRP 211 1.040 42.008 167.407 152.630 -99.200 -91.000 TRP6 211 1.020 41.330 166.430 154.677 -99.200 -91.000 TYR 215 0.840 34.929 168.494 158.031 -99.200 -91.000 PHE 220 1.000 46.458 173.162 151.867 -99.200 -91.000 HIS 232 0.900 36.231 160.410 136.261 -99.200 -91.000 PHE 250 1.000 52.801 146.892 140.215 -99.200 -91.000 TYR 285 0.840 47.479 151.147 145.433 -99.200 -91.000 PHE 291 1.000 48.059 147.987 138.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bhsA1 SER 2 HA 0.01 -0.06 0.09 -0.75 4.49 3.77 2bhsA1 SER 2 HB2 0.01 -0.04 -0.07 -0.04 3.95 3.81 2bhsA1 SER 2 HB3 0.01 0.00 0.00 -0.04 3.93 3.90 2bhsA1 THR 3 H 0.01 0.69 0.09 -0.55 8.28 8.52 2bhsA1 THR 3 HA 0.01 0.10 0.28 -0.75 4.39 4.03 2bhsA1 THR 3 HB 0.01 -0.09 0.08 -0.04 4.32 4.28 2bhsA1 THR 3 HG23 0.01 0.10 0.13 -0.04 1.22 1.42 2bhsA1 LEU 4 H 0.02 0.23 0.10 -0.55 8.37 8.17 2bhsA1 LEU 4 HA 0.02 0.09 0.32 -0.75 4.35 4.02 2bhsA1 LEU 4 HB2 0.02 0.04 0.17 -0.04 1.64 1.83 2bhsA1 LEU 4 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 2bhsA1 LEU 4 HG 0.03 0.04 0.05 -0.04 1.64 1.72 2bhsA1 LEU 4 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 2bhsA1 LEU 4 HD23 0.03 -0.00 0.04 -0.04 0.89 0.92 2bhsA1 GLU 5 H 0.01 0.07 -0.36 -0.55 8.60 7.77 2bhsA1 GLU 5 HA -0.00 -0.02 0.29 -0.75 4.29 3.80 2bhsA1 GLU 5 HB2 0.00 -0.01 0.01 -0.04 2.09 2.05 2bhsA1 GLU 5 HB3 -0.00 0.05 -0.07 -0.04 1.99 1.92 2bhsA1 GLU 5 HG2 0.01 0.05 -0.01 -0.04 2.34 2.34 2bhsA1 GLU 5 HG3 0.00 -0.05 0.01 -0.04 2.34 2.27 2bhsA1 GLN 6 H 0.00 0.18 -0.13 -0.55 8.47 7.97 2bhsA1 GLN 6 HA -0.01 0.09 0.53 -0.75 4.36 4.22 2bhsA1 GLN 6 HB2 0.00 0.01 0.01 -0.04 2.15 2.12 2bhsA1 GLN 6 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2bhsA1 GLN 6 HG2 -0.00 -0.00 -0.02 -0.04 2.40 2.33 2bhsA1 GLN 6 HG3 0.00 -0.14 -0.04 -0.04 2.39 2.17 2bhsA1 GLN 6 HE21 0.00 0.00 -0.05 -0.04 6.97 6.89 2bhsA1 GLN 6 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.57 2bhsA1 THR 7 H 0.00 0.42 -0.31 -0.55 8.28 7.84 2bhsA1 THR 7 HA 0.01 0.18 0.74 -0.75 4.39 4.56 2bhsA1 THR 7 HB 0.01 -0.01 0.13 -0.04 4.32 4.41 2bhsA1 THR 7 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 2bhsA1 ILE 8 H -0.00 0.41 -0.21 -0.55 8.25 7.89 2bhsA1 ILE 8 HA 0.00 -0.08 0.72 -0.75 4.18 4.06 2bhsA1 ILE 8 HB -0.02 0.26 0.16 -0.04 1.89 2.25 2bhsA1 ILE 8 HG12 -0.01 -0.20 0.02 -0.04 1.49 1.26 2bhsA1 ILE 8 HG13 -0.00 0.12 -0.01 -0.04 1.21 1.27 2bhsA1 ILE 8 HG23 -0.02 -0.05 -0.21 -0.04 0.93 0.61 2bhsA1 ILE 8 HD13 -0.02 -0.00 0.01 -0.04 0.88 0.83 2bhsA1 GLY 9 H 0.00 -0.06 0.07 -0.55 8.43 7.91 2bhsA1 GLY 9 HA2 0.00 -0.14 0.28 -0.51 4.01 3.63 2bhsA1 GLY 9 HA3 -0.02 0.11 0.49 -0.51 4.01 4.08 2bhsA1 ASN 10 H -0.02 0.06 0.06 -0.55 8.53 8.09 2bhsA1 ASN 10 HA -0.01 0.00 0.26 -0.75 4.76 4.25 2bhsA1 ASN 10 HB2 -0.01 0.20 -0.09 -0.04 2.88 2.95 2bhsA1 ASN 10 HB3 -0.00 -0.01 0.15 -0.04 2.79 2.89 2bhsA1 ASN 10 HD21 -0.03 0.01 -0.00 -0.04 7.03 6.96 2bhsA1 ASN 10 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 2bhsA1 THR 11 H 0.02 -0.13 -0.27 -0.55 8.28 7.35 2bhsA1 THR 11 HA 0.03 0.21 0.33 -0.75 4.39 4.21 2bhsA1 THR 11 HB 0.04 0.18 -0.05 -0.04 4.32 4.45 2bhsA1 THR 11 HG23 0.03 -0.06 -0.17 -0.04 1.22 0.98 2bhsA1 PRO 12 HA 0.05 0.13 0.45 -0.51 4.44 4.57 2bhsA1 PRO 12 HB2 0.07 -0.07 -0.03 -0.04 2.28 2.21 2bhsA1 PRO 12 HB3 0.06 0.08 0.07 -0.04 2.02 2.19 2bhsA1 PRO 12 HG2 0.05 -0.01 0.08 -0.04 2.03 2.11 2bhsA1 PRO 12 HG3 0.04 0.13 0.08 -0.04 2.03 2.24 2bhsA1 PRO 12 HD2 0.05 0.03 0.23 -0.04 3.68 3.95 2bhsA1 PRO 12 HD3 0.04 0.22 0.22 -0.04 3.65 4.08 2bhsA1 LEU 13 H 0.09 0.25 0.15 -0.55 8.37 8.32 2bhsA1 LEU 13 HA 0.16 0.29 0.83 -0.75 4.35 4.88 2bhsA1 LEU 13 HB2 0.05 0.02 -0.07 -0.04 1.64 1.59 2bhsA1 LEU 13 HB3 0.03 0.05 0.10 -0.04 1.64 1.79 2bhsA1 LEU 13 HG 0.40 -0.06 -0.34 -0.04 1.64 1.60 2bhsA1 LEU 13 HD13 0.16 0.00 -0.40 -0.04 0.93 0.65 2bhsA1 LEU 13 HD23 -0.31 0.02 -0.18 -0.04 0.89 0.38 2bhsA1 VAL 14 H 0.23 0.54 0.23 -0.55 8.24 8.69 2bhsA1 VAL 14 HA 0.23 0.18 0.89 -0.75 4.13 4.68 2bhsA1 VAL 14 HB 0.08 -0.07 0.06 -0.04 2.12 2.15 2bhsA1 VAL 14 HG13 -0.00 0.02 -0.16 -0.04 0.97 0.79 2bhsA1 VAL 14 HG23 0.09 -0.01 -0.20 -0.04 0.95 0.79 2bhsA1 LYS 15 H -0.32 0.18 0.17 -0.55 8.42 7.89 2bhsA1 LYS 15 HA -0.89 0.07 0.51 -0.75 4.32 3.25 2bhsA1 LYS 15 HB2 -2.58 -0.00 0.09 -0.04 1.87 -0.67 2bhsA1 LYS 15 HB3 -0.70 -0.01 0.04 -0.04 1.79 1.08 2bhsA1 LYS 15 HG2 -0.61 0.27 -0.04 -0.04 1.46 1.04 2bhsA1 LYS 15 HG3 -1.49 -0.09 -0.03 -0.04 1.46 -0.19 2bhsA1 LYS 15 HD2 -0.37 -0.01 -0.01 -0.04 1.69 1.26 2bhsA1 LYS 15 HD3 -0.58 -0.03 -0.01 -0.04 1.68 1.01 2bhsA1 LYS 15 HE2 -0.23 -0.06 -0.07 -0.04 2.99 2.59 2bhsA1 LYS 15 HE3 -0.24 0.16 0.00 -0.04 2.99 2.87 2bhsA1 LEU 16 H -0.33 0.62 0.37 -0.55 8.37 8.49 2bhsA1 LEU 16 HA -0.12 0.02 0.74 -0.75 4.35 4.23 2bhsA1 LEU 16 HB2 -0.14 0.07 0.19 -0.04 1.64 1.71 2bhsA1 LEU 16 HB3 -0.09 -0.11 0.01 -0.04 1.64 1.41 2bhsA1 LEU 16 HG -0.08 0.09 0.01 -0.04 1.64 1.62 2bhsA1 LEU 16 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.71 2bhsA1 LEU 16 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.77 2bhsA1 GLN 17 H -0.09 0.06 0.22 -0.55 8.47 8.11 2bhsA1 GLN 17 HA -0.12 0.23 0.77 -0.75 4.36 4.50 2bhsA1 GLN 17 HB2 -0.06 -0.00 0.12 -0.04 2.15 2.17 2bhsA1 GLN 17 HB3 -0.06 0.01 0.08 -0.04 2.02 2.01 2bhsA1 GLN 17 HG2 -0.12 0.10 -0.12 -0.04 2.40 2.22 2bhsA1 GLN 17 HG3 -0.07 -0.01 0.01 -0.04 2.39 2.28 2bhsA1 GLN 17 HE21 -0.13 -0.01 -0.04 -0.04 6.97 6.74 2bhsA1 GLN 17 HE22 -0.15 0.01 -0.05 -0.04 7.69 7.45 2bhsA1 ARG 18 H -0.06 -0.18 0.09 -0.55 8.46 7.76 2bhsA1 ARG 18 HA -0.04 0.27 0.93 -0.75 4.34 4.75 2bhsA1 ARG 18 HB2 -0.03 -0.04 0.07 -0.04 1.90 1.87 2bhsA1 ARG 18 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.70 2bhsA1 ARG 18 HG2 -0.03 0.09 -0.18 -0.04 1.67 1.51 2bhsA1 ARG 18 HG3 -0.03 -0.03 -0.07 -0.04 1.67 1.50 2bhsA1 ARG 18 HD2 -0.02 -0.06 0.02 -0.04 3.22 3.13 2bhsA1 ARG 18 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.13 2bhsA1 MET 19 H -0.04 -0.13 0.07 -0.55 8.47 7.82 2bhsA1 MET 19 HA -0.03 0.12 0.39 -0.75 4.52 4.26 2bhsA1 MET 19 HB2 -0.03 -0.02 -0.04 -0.04 2.15 2.01 2bhsA1 MET 19 HB3 -0.02 -0.04 0.03 -0.04 2.03 1.96 2bhsA1 MET 19 HG2 -0.02 0.06 -0.06 -0.04 2.63 2.56 2bhsA1 MET 19 HG3 -0.02 -0.05 -0.01 -0.04 2.56 2.43 2bhsA1 MET 19 HE3 -0.00 -0.01 -0.34 -0.04 2.10 1.72 2bhsA1 GLY 20 H -0.02 0.03 0.10 -0.55 8.43 7.99 2bhsA1 GLY 20 HA2 -0.02 -0.03 0.31 -0.51 4.01 3.75 2bhsA1 GLY 20 HA3 -0.03 0.14 0.48 -0.51 4.01 4.09 2bhsA1 PRO 21 HA -0.01 0.05 -0.04 -0.51 4.44 3.93 2bhsA1 PRO 21 HB2 -0.01 0.02 -0.20 -0.04 2.28 2.04 2bhsA1 PRO 21 HB3 -0.01 0.04 -0.06 -0.04 2.02 1.95 2bhsA1 PRO 21 HG2 -0.02 0.09 -0.32 -0.04 2.03 1.74 2bhsA1 PRO 21 HG3 -0.02 -0.02 -0.02 -0.04 2.03 1.93 2bhsA1 PRO 21 HD2 -0.02 0.16 0.03 -0.04 3.68 3.81 2bhsA1 PRO 21 HD3 -0.02 0.02 0.16 -0.04 3.65 3.76 2bhsA1 ASP 22 H -0.02 0.14 -0.11 -0.55 8.40 7.86 2bhsA1 ASP 22 HA -0.01 -0.01 0.34 -0.75 4.63 4.19 2bhsA1 ASP 22 HB2 -0.02 0.03 0.02 -0.04 2.71 2.70 2bhsA1 ASP 22 HB3 -0.01 0.18 0.01 -0.04 2.70 2.84 2bhsA1 ASN 23 H -0.00 0.06 0.03 -0.55 8.53 8.07 2bhsA1 ASN 23 HA 0.00 0.14 0.49 -0.75 4.76 4.64 2bhsA1 ASN 23 HB2 0.00 -0.02 0.18 -0.04 2.88 3.00 2bhsA1 ASN 23 HB3 -0.00 0.11 -0.15 -0.04 2.79 2.70 2bhsA1 ASN 23 HD21 -0.01 0.35 -0.07 -0.04 7.03 7.26 2bhsA1 ASN 23 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.65 2bhsA1 GLY 24 H 0.00 0.08 0.02 -0.55 8.43 7.98 2bhsA1 GLY 24 HA2 0.02 -0.03 0.34 -0.51 4.01 3.82 2bhsA1 GLY 24 HA3 0.02 0.16 0.69 -0.51 4.01 4.37 2bhsA1 SER 25 H 0.01 -0.14 -0.26 -0.55 8.46 7.52 2bhsA1 SER 25 HA 0.05 0.26 0.49 -0.75 4.49 4.54 2bhsA1 SER 25 HB2 0.02 -0.05 0.06 -0.04 3.95 3.95 2bhsA1 SER 25 HB3 0.01 0.27 0.15 -0.04 3.93 4.32 2bhsA1 GLU 26 H 0.10 0.60 0.36 -0.55 8.60 9.12 2bhsA1 GLU 26 HA -0.04 0.12 0.84 -0.75 4.29 4.46 2bhsA1 GLU 26 HB2 0.38 -0.04 0.12 -0.04 2.09 2.51 2bhsA1 GLU 26 HB3 0.06 -0.06 0.03 -0.04 1.99 1.98 2bhsA1 GLU 26 HG2 0.06 0.00 -0.05 -0.04 2.34 2.31 2bhsA1 GLU 26 HG3 0.13 0.16 0.04 -0.04 2.34 2.63 2bhsA1 VAL 27 H -0.16 0.24 0.12 -0.55 8.24 7.89 2bhsA1 VAL 27 HA 0.11 0.27 0.90 -0.75 4.13 4.66 2bhsA1 VAL 27 HB -0.07 -0.01 0.11 -0.04 2.12 2.11 2bhsA1 VAL 27 HG13 0.00 -0.03 -0.25 -0.04 0.97 0.65 2bhsA1 VAL 27 HG23 -0.00 0.00 -0.26 -0.04 0.95 0.65 2bhsA1 TRP 28 H 0.38 0.78 0.28 -0.55 7.97 8.86 2bhsA1 TRP 28 HA 0.02 0.18 0.80 -0.75 4.62 4.87 2bhsA1 TRP 28 HB2 0.05 0.02 -0.04 -0.04 3.23 3.22 2bhsA1 TRP 28 HB3 0.03 -0.04 -0.25 -0.04 3.23 2.93 2bhsA1 TRP 28 HD1 0.03 0.09 -0.29 -0.04 7.22 7.02 2bhsA1 TRP 28 HE1 0.01 0.05 -0.10 -0.04 10.20 10.12 2bhsA1 TRP 28 HE3 0.02 -0.07 -0.53 -0.04 7.59 6.96 2bhsA1 TRP 28 HZ2 -0.00 0.04 -0.03 -0.04 7.44 7.40 2bhsA1 TRP 28 HZ3 0.01 0.08 0.06 -0.04 7.13 7.23 2bhsA1 TRP 28 HH2 -0.00 0.02 0.01 -0.04 7.19 7.18 2bhsA1 LEU 29 H 0.22 0.50 0.16 -0.55 8.37 8.71 2bhsA1 LEU 29 HA 0.11 0.21 0.84 -0.75 4.35 4.76 2bhsA1 LEU 29 HB2 0.07 0.02 0.10 -0.04 1.64 1.79 2bhsA1 LEU 29 HB3 0.06 -0.11 -0.12 -0.04 1.64 1.43 2bhsA1 LEU 29 HG 0.01 0.22 -0.06 -0.04 1.64 1.76 2bhsA1 LEU 29 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 2bhsA1 LEU 29 HD23 0.03 -0.01 -0.42 -0.04 0.89 0.44 2bhsA1 LYS 30 H 0.11 0.64 0.34 -0.55 8.42 8.95 2bhsA1 LYS 30 HA 0.11 0.35 0.82 -0.75 4.32 4.84 2bhsA1 LYS 30 HB2 0.14 0.08 0.01 -0.04 1.87 2.06 2bhsA1 LYS 30 HB3 0.12 -0.19 0.24 -0.04 1.79 1.92 2bhsA1 LYS 30 HG2 0.11 -0.07 -0.06 -0.04 1.46 1.40 2bhsA1 LYS 30 HG3 0.08 -0.07 -0.23 -0.04 1.46 1.20 2bhsA1 LYS 30 HD2 0.07 0.23 -0.17 -0.04 1.69 1.79 2bhsA1 LYS 30 HD3 0.08 0.01 -0.10 -0.04 1.68 1.62 2bhsA1 LYS 30 HE2 0.03 0.04 -0.05 -0.04 2.99 2.97 2bhsA1 LYS 30 HE3 0.05 -0.17 -0.10 -0.04 2.99 2.73 2bhsA1 LEU 31 H 0.08 0.75 0.13 -0.55 8.37 8.77 2bhsA1 LEU 31 HA 0.05 -0.03 0.41 -0.75 4.35 4.02 2bhsA1 LEU 31 HB2 0.06 0.18 0.17 -0.04 1.64 2.01 2bhsA1 LEU 31 HB3 0.05 -0.08 0.07 -0.04 1.64 1.63 2bhsA1 LEU 31 HG 0.05 -0.06 -0.09 -0.04 1.64 1.50 2bhsA1 LEU 31 HD13 0.06 0.03 -0.30 -0.04 0.93 0.67 2bhsA1 LEU 31 HD23 0.06 0.04 -0.08 -0.04 0.89 0.87 2bhsA1 GLU 32 H 0.05 0.68 0.38 -0.55 8.60 9.16 2bhsA1 GLU 32 HA 0.05 0.11 0.28 -0.75 4.29 3.98 2bhsA1 GLU 32 HB2 0.05 0.15 0.21 -0.04 2.09 2.46 2bhsA1 GLU 32 HB3 0.06 -0.17 0.06 -0.04 1.99 1.90 2bhsA1 GLU 32 HG2 0.07 0.17 -0.02 -0.04 2.34 2.52 2bhsA1 GLU 32 HG3 0.08 -0.13 0.03 -0.04 2.34 2.27 2bhsA1 GLY 33 H 0.04 0.11 -0.48 -0.55 8.43 7.55 2bhsA1 GLY 33 HA2 0.04 0.09 0.17 -0.51 4.01 3.80 2bhsA1 GLY 33 HA3 0.03 -0.01 0.02 -0.51 4.01 3.54 2bhsA1 ASN 34 H 0.04 0.37 -0.47 -0.55 8.53 7.92 2bhsA1 ASN 34 HA 0.04 0.10 0.51 -0.75 4.76 4.65 2bhsA1 ASN 34 HB2 0.04 0.14 0.12 -0.04 2.88 3.13 2bhsA1 ASN 34 HB3 0.03 0.11 0.01 -0.04 2.79 2.89 2bhsA1 ASN 34 HD21 0.03 -0.03 0.03 -0.04 7.03 7.02 2bhsA1 ASN 34 HD22 0.03 0.09 0.04 -0.04 7.74 7.86 2bhsA1 ASN 35 H 0.04 0.20 -0.43 -0.55 8.53 7.80 2bhsA1 ASN 35 HA 0.02 0.29 0.50 -0.75 4.76 4.82 2bhsA1 ASN 35 HB2 0.03 0.05 0.12 -0.04 2.88 3.05 2bhsA1 ASN 35 HB3 0.02 -0.15 0.11 -0.04 2.79 2.72 2bhsA1 ASN 35 HD21 0.05 -0.12 0.06 -0.04 7.03 6.98 2bhsA1 ASN 35 HD22 0.04 0.18 -0.13 -0.04 7.74 7.79 2bhsA1 PRO 36 HA 0.04 0.17 0.31 -0.51 4.44 4.45 2bhsA1 PRO 36 HB2 0.03 -0.02 -0.04 -0.04 2.28 2.20 2bhsA1 PRO 36 HB3 0.03 0.08 0.07 -0.04 2.02 2.16 2bhsA1 PRO 36 HG2 -0.00 -0.08 0.02 -0.04 2.03 1.93 2bhsA1 PRO 36 HG3 0.01 0.21 -0.03 -0.04 2.03 2.18 2bhsA1 PRO 36 HD2 0.01 -0.08 0.18 -0.04 3.68 3.74 2bhsA1 PRO 36 HD3 0.01 0.47 -0.03 -0.04 3.65 4.06 2bhsA1 ALA 37 H 0.02 0.01 -0.20 -0.55 8.40 7.68 2bhsA1 ALA 37 HA 0.13 0.27 0.75 -0.75 4.34 4.73 2bhsA1 ALA 37 HB3 -0.01 -0.02 0.00 -0.04 1.41 1.34 2bhsA1 GLY 38 H 0.04 0.57 -0.41 -0.55 8.43 8.09 2bhsA1 GLY 38 HA2 0.05 0.39 0.31 -0.51 4.01 4.25 2bhsA1 GLY 38 HA3 0.05 0.01 0.19 -0.51 4.01 3.76 2bhsA1 SER 39 H 0.03 0.12 -0.06 -0.55 8.46 8.00 2bhsA1 SER 39 HA 0.05 0.27 0.63 -0.75 4.49 4.69 2bhsA1 SER 39 HB2 0.05 -0.08 0.19 -0.04 3.95 4.06 2bhsA1 SER 39 HB3 0.05 0.13 -0.10 -0.04 3.93 3.96 2bhsA1 VAL 40 H 0.05 0.50 0.29 -0.55 8.24 8.53 2bhsA1 VAL 40 HA 0.08 0.18 0.55 -0.75 4.13 4.18 2bhsA1 VAL 40 HB 0.06 0.08 0.20 -0.04 2.12 2.42 2bhsA1 VAL 40 HG13 0.06 -0.03 -0.06 -0.04 0.97 0.90 2bhsA1 VAL 40 HG23 0.14 0.01 0.06 -0.04 0.95 1.11 2bhsA1 LYS 41 H 0.04 0.07 -0.38 -0.55 8.42 7.60 2bhsA1 LYS 41 HA 0.05 0.04 0.40 -0.75 4.32 4.05 2bhsA1 LYS 41 HB2 0.01 0.11 -0.15 -0.04 1.87 1.80 2bhsA1 LYS 41 HB3 -0.00 0.05 -0.13 -0.04 1.79 1.66 2bhsA1 LYS 41 HG2 0.03 -0.03 -0.09 -0.04 1.46 1.33 2bhsA1 LYS 41 HG3 0.00 -0.10 -0.28 -0.04 1.46 1.05 2bhsA1 LYS 41 HD2 0.03 0.05 0.01 -0.04 1.69 1.74 2bhsA1 LYS 41 HD3 0.05 -0.02 -0.10 -0.04 1.68 1.56 2bhsA1 LYS 41 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.94 2bhsA1 LYS 41 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 2bhsA1 ASP 42 H 0.01 0.39 -0.28 -0.55 8.40 7.98 2bhsA1 ASP 42 HA -0.03 0.05 0.36 -0.75 4.63 4.25 2bhsA1 ASP 42 HB2 0.00 0.09 0.07 -0.04 2.71 2.83 2bhsA1 ASP 42 HB3 -0.02 0.11 0.05 -0.04 2.70 2.80 2bhsA1 ARG 43 H 0.01 0.31 -0.45 -0.55 8.46 7.77 2bhsA1 ARG 43 HA -0.06 0.16 0.38 -0.75 4.34 4.06 2bhsA1 ARG 43 HB2 -0.02 0.05 0.18 -0.04 1.90 2.07 2bhsA1 ARG 43 HB3 -0.24 0.02 -0.06 -0.04 1.80 1.48 2bhsA1 ARG 43 HG2 -0.03 0.07 -0.01 -0.04 1.67 1.65 2bhsA1 ARG 43 HG3 0.03 -0.02 0.08 -0.04 1.67 1.72 2bhsA1 ARG 43 HD2 0.17 -0.05 0.01 -0.04 3.22 3.31 2bhsA1 ARG 43 HD3 -0.05 0.05 -0.03 -0.04 3.22 3.15 2bhsA1 ALA 44 H -0.03 0.12 0.01 -0.55 8.40 7.95 2bhsA1 ALA 44 HA -0.09 0.18 0.55 -0.75 4.34 4.23 2bhsA1 ALA 44 HB3 0.01 -0.01 0.11 -0.04 1.41 1.47 2bhsA1 ALA 45 H -0.04 0.51 -0.19 -0.55 8.40 8.14 2bhsA1 ALA 45 HA -0.05 0.01 0.37 -0.75 4.34 3.92 2bhsA1 ALA 45 HB3 -0.05 0.01 -0.11 -0.04 1.41 1.21 2bhsA1 LEU 46 H -0.05 0.47 -0.23 -0.55 8.37 8.02 2bhsA1 LEU 46 HA -0.04 0.03 0.37 -0.75 4.35 3.96 2bhsA1 LEU 46 HB2 -0.04 0.17 0.21 -0.04 1.64 1.94 2bhsA1 LEU 46 HB3 -0.05 0.07 0.13 -0.04 1.64 1.75 2bhsA1 LEU 46 HG -0.02 -0.01 0.04 -0.04 1.64 1.61 2bhsA1 LEU 46 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 2bhsA1 LEU 46 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 2bhsA1 SER 47 H -0.05 0.46 -0.12 -0.55 8.46 8.20 2bhsA1 SER 47 HA -0.01 0.04 0.27 -0.75 4.49 4.04 2bhsA1 SER 47 HB2 -0.07 0.00 0.14 -0.04 3.95 3.99 2bhsA1 SER 47 HB3 -0.04 -0.03 0.20 -0.04 3.93 4.02 2bhsA1 MET 48 H -0.03 0.66 -0.17 -0.55 8.47 8.38 2bhsA1 MET 48 HA -0.01 -0.04 0.24 -0.75 4.52 3.95 2bhsA1 MET 48 HB2 -0.05 0.07 0.09 -0.04 2.15 2.22 2bhsA1 MET 48 HB3 -0.04 0.01 -0.04 -0.04 2.03 1.92 2bhsA1 MET 48 HG2 -0.01 -0.10 -0.07 -0.04 2.63 2.41 2bhsA1 MET 48 HG3 -0.02 0.11 -0.06 -0.04 2.56 2.56 2bhsA1 MET 48 HE3 -0.05 -0.03 -0.20 -0.04 2.10 1.78 2bhsA1 ILE 49 H -0.06 0.46 -0.28 -0.55 8.25 7.83 2bhsA1 ILE 49 HA -0.13 0.02 0.31 -0.75 4.18 3.63 2bhsA1 ILE 49 HB -0.07 0.11 0.09 -0.04 1.89 1.98 2bhsA1 ILE 49 HG12 -0.09 0.33 0.09 -0.04 1.49 1.77 2bhsA1 ILE 49 HG13 -0.13 -0.05 -0.10 -0.04 1.21 0.89 2bhsA1 ILE 49 HG23 -0.25 -0.00 -0.18 -0.04 0.93 0.46 2bhsA1 ILE 49 HD13 -0.19 -0.04 -0.12 -0.04 0.88 0.49 2bhsA1 VAL 50 H -0.02 0.63 -0.06 -0.55 8.24 8.24 2bhsA1 VAL 50 HA 0.01 0.04 0.27 -0.75 4.13 3.70 2bhsA1 VAL 50 HB 0.00 0.06 0.08 -0.04 2.12 2.23 2bhsA1 VAL 50 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 2bhsA1 VAL 50 HG23 0.01 0.00 0.00 -0.04 0.95 0.92 2bhsA1 GLU 51 H 0.01 0.57 -0.15 -0.55 8.60 8.48 2bhsA1 GLU 51 HA 0.02 0.05 0.46 -0.75 4.29 4.07 2bhsA1 GLU 51 HB2 0.04 0.31 0.13 -0.04 2.09 2.53 2bhsA1 GLU 51 HB3 0.00 -0.02 -0.03 -0.04 1.99 1.91 2bhsA1 GLU 51 HG2 0.04 -0.07 -0.04 -0.04 2.34 2.23 2bhsA1 GLU 51 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.30 2bhsA1 ALA 52 H -0.02 0.51 -0.15 -0.55 8.40 8.20 2bhsA1 ALA 52 HA -0.02 0.02 0.50 -0.75 4.34 4.09 2bhsA1 ALA 52 HB3 -0.05 0.03 0.07 -0.04 1.41 1.42 2bhsA1 GLU 53 H -0.00 0.47 -0.27 -0.55 8.60 8.25 2bhsA1 GLU 53 HA 0.04 0.09 0.44 -0.75 4.29 4.11 2bhsA1 GLU 53 HB2 0.03 0.16 0.17 -0.04 2.09 2.41 2bhsA1 GLU 53 HB3 0.05 -0.04 -0.01 -0.04 1.99 1.95 2bhsA1 GLU 53 HG2 0.16 0.07 -0.03 -0.04 2.34 2.49 2bhsA1 GLU 53 HG3 0.05 0.09 -0.03 -0.04 2.34 2.40 2bhsA1 LYS 54 H 0.01 0.33 -0.25 -0.55 8.42 7.97 2bhsA1 LYS 54 HA 0.02 0.03 0.43 -0.75 4.32 4.04 2bhsA1 LYS 54 HB2 0.02 -0.00 0.13 -0.04 1.87 1.97 2bhsA1 LYS 54 HB3 0.01 0.10 0.21 -0.04 1.79 2.07 2bhsA1 LYS 54 HG2 0.00 0.01 -0.11 -0.04 1.46 1.32 2bhsA1 LYS 54 HG3 0.01 -0.04 0.06 -0.04 1.46 1.46 2bhsA1 LYS 54 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 2bhsA1 LYS 54 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2bhsA1 LYS 54 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.89 2bhsA1 LYS 54 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 2bhsA1 ARG 55 H 0.00 0.30 -0.40 -0.55 8.46 7.81 2bhsA1 ARG 55 HA -0.00 0.12 0.65 -0.75 4.34 4.35 2bhsA1 ARG 55 HB2 -0.01 0.10 0.17 -0.04 1.90 2.13 2bhsA1 ARG 55 HB3 -0.01 -0.05 0.17 -0.04 1.80 1.87 2bhsA1 ARG 55 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.64 2bhsA1 ARG 55 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.59 2bhsA1 ARG 55 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 2bhsA1 ARG 55 HD3 -0.03 0.03 -0.05 -0.04 3.22 3.14 2bhsA1 GLY 56 H 0.01 0.39 -0.52 -0.55 8.43 7.76 2bhsA1 GLY 56 HA2 0.02 0.06 0.29 -0.51 4.01 3.87 2bhsA1 GLY 56 HA3 0.01 0.01 0.42 -0.51 4.01 3.94 2bhsA1 GLU 57 H 0.01 0.35 -0.32 -0.55 8.60 8.10 2bhsA1 GLU 57 HA 0.01 0.07 0.30 -0.75 4.29 3.92 2bhsA1 GLU 57 HB2 -0.00 -0.00 0.03 -0.04 2.09 2.08 2bhsA1 GLU 57 HB3 -0.00 -0.07 0.03 -0.04 1.99 1.91 2bhsA1 GLU 57 HG2 -0.00 -0.00 0.00 -0.04 2.34 2.29 2bhsA1 GLU 57 HG3 -0.00 0.10 -0.06 -0.04 2.34 2.34 2bhsA1 ILE 58 H 0.04 0.23 -0.24 -0.55 8.25 7.73 2bhsA1 ILE 58 HA 0.09 0.15 0.74 -0.75 4.18 4.40 2bhsA1 ILE 58 HB 0.23 0.02 -0.16 -0.04 1.89 1.94 2bhsA1 ILE 58 HG12 -0.00 -0.07 -0.35 -0.04 1.49 1.02 2bhsA1 ILE 58 HG13 0.08 0.03 -0.30 -0.04 1.21 0.99 2bhsA1 ILE 58 HG23 -0.01 -0.01 -0.29 -0.04 0.93 0.58 2bhsA1 ILE 58 HD13 -0.29 0.03 -0.14 -0.04 0.88 0.44 2bhsA1 LYS 59 H 0.15 0.20 0.13 -0.55 8.42 8.34 2bhsA1 LYS 59 HA 0.10 0.23 0.74 -0.75 4.32 4.63 2bhsA1 LYS 59 HB2 0.01 -0.07 0.05 -0.04 1.87 1.81 2bhsA1 LYS 59 HB3 -0.00 0.02 0.08 -0.04 1.79 1.85 2bhsA1 LYS 59 HG2 0.04 -0.04 -0.45 -0.04 1.46 0.98 2bhsA1 LYS 59 HG3 0.02 -0.02 -0.07 -0.04 1.46 1.35 2bhsA1 LYS 59 HD2 0.02 -0.05 0.04 -0.04 1.69 1.66 2bhsA1 LYS 59 HD3 0.05 0.24 0.10 -0.04 1.68 2.04 2bhsA1 LYS 59 HE2 0.02 0.03 0.02 -0.04 2.99 3.01 2bhsA1 LYS 59 HE3 0.03 0.06 -0.10 -0.04 2.99 2.93 2bhsA1 PRO 60 HA -1.21 0.09 0.26 -0.51 4.44 3.06 2bhsA1 PRO 60 HB2 -0.16 -0.10 0.11 -0.04 2.28 2.09 2bhsA1 PRO 60 HB3 -0.24 0.18 0.16 -0.04 2.02 2.08 2bhsA1 PRO 60 HG2 -0.08 -0.03 0.11 -0.04 2.03 1.99 2bhsA1 PRO 60 HG3 -0.14 0.16 0.14 -0.04 2.03 2.15 2bhsA1 PRO 60 HD2 -0.03 0.06 0.22 -0.04 3.68 3.89 2bhsA1 PRO 60 HD3 0.02 0.12 0.11 -0.04 3.65 3.86 2bhsA1 GLY 61 H -0.12 -0.04 -0.18 -0.55 8.43 7.54 2bhsA1 GLY 61 HA2 -0.10 0.10 0.43 -0.51 4.01 3.94 2bhsA1 GLY 61 HA3 -0.06 -0.11 0.36 -0.51 4.01 3.69 2bhsA1 ASP 62 H -0.01 0.57 -0.16 -0.55 8.40 8.24 2bhsA1 ASP 62 HA 0.05 0.00 0.10 -0.75 4.63 4.03 2bhsA1 ASP 62 HB2 0.27 -0.03 -0.03 -0.04 2.71 2.88 2bhsA1 ASP 62 HB3 0.11 0.01 0.10 -0.04 2.70 2.88 2bhsA1 VAL 63 H 0.07 0.11 0.18 -0.55 8.24 8.04 2bhsA1 VAL 63 HA 0.09 0.24 1.11 -0.75 4.13 4.82 2bhsA1 VAL 63 HB 0.04 0.04 0.14 -0.04 2.12 2.30 2bhsA1 VAL 63 HG13 0.03 -0.02 0.02 -0.04 0.97 0.97 2bhsA1 VAL 63 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.87 2bhsA1 LEU 64 H 0.06 0.56 0.26 -0.55 8.37 8.70 2bhsA1 LEU 64 HA -0.01 0.17 0.89 -0.75 4.35 4.65 2bhsA1 LEU 64 HB2 -0.02 -0.08 -0.04 -0.04 1.64 1.46 2bhsA1 LEU 64 HB3 -0.07 -0.03 0.01 -0.04 1.64 1.50 2bhsA1 LEU 64 HG -0.00 0.06 -0.25 -0.04 1.64 1.41 2bhsA1 LEU 64 HD13 -0.37 -0.01 -0.16 -0.04 0.93 0.35 2bhsA1 LEU 64 HD23 -0.23 0.03 -0.22 -0.04 0.89 0.44 2bhsA1 ILE 65 H -0.01 0.66 0.27 -0.55 8.25 8.63 2bhsA1 ILE 65 HA 0.01 0.35 1.04 -0.75 4.18 4.83 2bhsA1 ILE 65 HB 0.01 -0.07 -0.21 -0.04 1.89 1.58 2bhsA1 ILE 65 HG12 0.02 0.10 -0.33 -0.04 1.49 1.24 2bhsA1 ILE 65 HG13 0.01 -0.09 -0.60 -0.04 1.21 0.49 2bhsA1 ILE 65 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 2bhsA1 ILE 65 HD13 0.02 0.05 -0.47 -0.04 0.88 0.44 2bhsA1 GLU 66 H 0.02 0.61 0.35 -0.55 8.60 9.04 2bhsA1 GLU 66 HA 0.03 -0.04 0.53 -0.75 4.29 4.05 2bhsA1 GLU 66 HB2 -0.01 0.13 -0.09 -0.04 2.09 2.08 2bhsA1 GLU 66 HB3 0.00 0.03 -0.10 -0.04 1.99 1.88 2bhsA1 GLU 66 HG2 -0.02 -0.04 -0.12 -0.04 2.34 2.13 2bhsA1 GLU 66 HG3 0.02 0.10 -0.28 -0.04 2.34 2.14 2bhsA1 ALA 67 H 0.06 0.12 0.15 -0.55 8.40 8.18 2bhsA1 ALA 67 HA 0.05 0.23 1.00 -0.75 4.34 4.86 2bhsA1 ALA 67 HB3 0.08 0.03 -0.08 -0.04 1.41 1.40 2bhsA1 THR 68 H 0.04 0.68 0.29 -0.55 8.28 8.74 2bhsA1 THR 68 HA 0.07 0.03 0.42 -0.75 4.39 4.16 2bhsA1 THR 68 HB 0.04 0.27 -0.14 -0.04 4.32 4.45 2bhsA1 THR 68 HG23 0.01 0.00 -0.44 -0.04 1.22 0.75 2bhsA1 SER 69 H 0.03 0.02 0.14 -0.55 8.46 8.11 2bhsA1 SER 69 HA 0.02 0.25 0.61 -0.75 4.49 4.61 2bhsA1 SER 69 HB2 0.01 0.06 0.10 -0.04 3.95 4.07 2bhsA1 SER 69 HB3 0.02 0.04 -0.27 -0.04 3.93 3.68 2bhsA1 GLY 70 H 0.01 -0.11 0.05 -0.55 8.43 7.84 2bhsA1 GLY 70 HA2 -0.02 0.38 0.92 -0.51 4.01 4.78 2bhsA1 GLY 70 HA3 0.00 -0.01 0.43 -0.51 4.01 3.92 2bhsA1 ASN 71 H 0.01 0.20 0.16 -0.55 8.53 8.35 2bhsA1 ASN 71 HA 0.01 0.23 0.45 -0.75 4.76 4.70 2bhsA1 ASN 71 HB2 0.03 -0.02 0.14 -0.04 2.88 2.98 2bhsA1 ASN 71 HB3 0.02 -0.05 0.03 -0.04 2.79 2.76 2bhsA1 ASN 71 HD21 0.10 0.03 -0.01 -0.04 7.03 7.10 2bhsA1 ASN 71 HD22 0.06 -0.06 0.02 -0.04 7.74 7.72 2bhsA1 THR 72 H 0.00 0.04 -0.17 -0.55 8.28 7.60 2bhsA1 THR 72 HA -0.02 0.09 0.32 -0.75 4.39 4.03 2bhsA1 THR 72 HB -0.01 -0.08 0.01 -0.04 4.32 4.20 2bhsA1 THR 72 HG23 -0.05 0.04 -0.11 -0.04 1.22 1.06 2bhsA1 GLY 73 H 0.00 -0.04 -0.43 -0.55 8.43 7.42 2bhsA1 GLY 73 HA2 -0.00 0.12 0.19 -0.51 4.01 3.80 2bhsA1 GLY 73 HA3 0.01 0.12 0.04 -0.51 4.01 3.67 2bhsA1 ILE 74 H 0.01 0.29 -0.30 -0.55 8.25 7.70 2bhsA1 ILE 74 HA 0.06 0.13 0.32 -0.75 4.18 3.94 2bhsA1 ILE 74 HB 0.03 -0.05 0.09 -0.04 1.89 1.92 2bhsA1 ILE 74 HG12 0.09 0.03 -0.22 -0.04 1.49 1.35 2bhsA1 ILE 74 HG13 0.04 0.05 -0.07 -0.04 1.21 1.19 2bhsA1 ILE 74 HG23 0.16 0.04 -0.09 -0.04 0.93 1.00 2bhsA1 ILE 74 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 2bhsA1 ALA 75 H -0.03 0.53 -0.22 -0.55 8.40 8.13 2bhsA1 ALA 75 HA -0.11 0.03 0.25 -0.75 4.34 3.76 2bhsA1 ALA 75 HB3 -0.04 -0.03 -0.15 -0.04 1.41 1.15 2bhsA1 LEU 76 H -0.05 0.62 -0.14 -0.55 8.37 8.25 2bhsA1 LEU 76 HA -0.07 0.01 0.33 -0.75 4.35 3.87 2bhsA1 LEU 76 HB2 -0.03 0.07 0.01 -0.04 1.64 1.65 2bhsA1 LEU 76 HB3 -0.04 0.03 -0.11 -0.04 1.64 1.47 2bhsA1 LEU 76 HG -0.05 -0.03 0.01 -0.04 1.64 1.54 2bhsA1 LEU 76 HD13 -0.03 -0.03 -0.17 -0.04 0.93 0.65 2bhsA1 LEU 76 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.74 2bhsA1 ALA 77 H -0.08 0.43 -0.38 -0.55 8.40 7.82 2bhsA1 ALA 77 HA -0.01 0.03 0.29 -0.75 4.34 3.89 2bhsA1 ALA 77 HB3 0.04 0.01 0.09 -0.04 1.41 1.52 2bhsA1 MET 78 H -0.48 0.58 -0.09 -0.55 8.47 7.93 2bhsA1 MET 78 HA -0.81 0.08 0.49 -0.75 4.52 3.53 2bhsA1 MET 78 HB2 -1.20 0.04 0.12 -0.04 2.15 1.06 2bhsA1 MET 78 HB3 -0.37 0.05 0.17 -0.04 2.03 1.84 2bhsA1 MET 78 HG2 -0.24 0.04 -0.00 -0.04 2.63 2.38 2bhsA1 MET 78 HG3 -0.19 -0.06 -0.07 -0.04 2.56 2.20 2bhsA1 MET 78 HE3 -0.07 -0.03 -0.01 -0.04 2.10 1.94 2bhsA1 ILE 79 H -0.15 0.56 -0.07 -0.55 8.25 8.04 2bhsA1 ILE 79 HA -0.04 -0.00 0.35 -0.75 4.18 3.73 2bhsA1 ILE 79 HB -0.07 0.03 0.04 -0.04 1.89 1.84 2bhsA1 ILE 79 HG12 -0.09 0.10 0.03 -0.04 1.49 1.50 2bhsA1 ILE 79 HG13 -0.06 -0.13 -0.23 -0.04 1.21 0.75 2bhsA1 ILE 79 HG23 -0.03 0.02 -0.16 -0.04 0.93 0.72 2bhsA1 ILE 79 HD13 -0.04 0.00 -0.04 -0.04 0.88 0.76 2bhsA1 ALA 80 H -0.04 0.69 -0.21 -0.55 8.40 8.30 2bhsA1 ALA 80 HA 0.16 -0.06 0.42 -0.75 4.34 4.11 2bhsA1 ALA 80 HB3 0.05 0.04 -0.02 -0.04 1.41 1.43 2bhsA1 ALA 81 H 0.01 0.60 -0.05 -0.55 8.40 8.40 2bhsA1 ALA 81 HA 0.07 0.09 0.54 -0.75 4.34 4.28 2bhsA1 ALA 81 HB3 0.13 0.04 0.21 -0.04 1.41 1.75 2bhsA1 LEU 82 H 0.02 0.50 -0.16 -0.55 8.37 8.18 2bhsA1 LEU 82 HA 0.04 0.01 0.34 -0.75 4.35 3.98 2bhsA1 LEU 82 HB2 0.01 -0.02 0.08 -0.04 1.64 1.68 2bhsA1 LEU 82 HB3 0.02 0.09 0.20 -0.04 1.64 1.90 2bhsA1 LEU 82 HG 0.02 0.05 -0.18 -0.04 1.64 1.49 2bhsA1 LEU 82 HD13 0.02 -0.03 0.07 -0.04 0.93 0.96 2bhsA1 LEU 82 HD23 0.00 -0.07 -0.05 -0.04 0.89 0.73 2bhsA1 LYS 83 H 0.09 0.55 -0.01 -0.55 8.42 8.50 2bhsA1 LYS 83 HA 0.04 0.08 0.65 -0.75 4.32 4.35 2bhsA1 LYS 83 HB2 0.34 0.03 -0.04 -0.04 1.87 2.16 2bhsA1 LYS 83 HB3 0.22 -0.03 0.07 -0.04 1.79 2.01 2bhsA1 LYS 83 HG2 0.07 -0.03 -0.08 -0.04 1.46 1.38 2bhsA1 LYS 83 HG3 0.07 0.05 0.02 -0.04 1.46 1.56 2bhsA1 LYS 83 HD2 0.06 -0.05 -0.09 -0.04 1.69 1.58 2bhsA1 LYS 83 HD3 0.15 0.03 -0.06 -0.04 1.68 1.76 2bhsA1 LYS 83 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.89 2bhsA1 LYS 83 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 2bhsA1 GLY 84 H 0.05 0.28 -0.27 -0.55 8.43 7.94 2bhsA1 GLY 84 HA2 -0.03 0.07 0.25 -0.51 4.01 3.79 2bhsA1 GLY 84 HA3 -0.12 -0.02 0.33 -0.51 4.01 3.69 2bhsA1 TYR 85 H 0.16 0.34 0.21 -0.55 8.29 8.46 2bhsA1 TYR 85 HA 0.00 0.49 0.83 -0.75 4.56 5.12 2bhsA1 TYR 85 HB2 -0.00 -0.17 -0.02 -0.04 3.06 2.82 2bhsA1 TYR 85 HB3 0.00 -0.05 -0.07 -0.04 2.98 2.82 2bhsA1 TYR 85 HD2 -0.00 0.02 -0.26 -0.04 7.15 6.87 2bhsA1 TYR 85 HE2 -0.00 -0.08 -0.33 -0.04 6.85 6.39 2bhsA1 ARG 86 H 0.15 0.64 0.24 -0.55 8.46 8.93 2bhsA1 ARG 86 HA 0.06 0.16 0.85 -0.75 4.34 4.65 2bhsA1 ARG 86 HB2 0.06 -0.09 0.20 -0.04 1.90 2.03 2bhsA1 ARG 86 HB3 0.04 -0.03 0.04 -0.04 1.80 1.81 2bhsA1 ARG 86 HG2 0.03 0.05 -0.16 -0.04 1.67 1.54 2bhsA1 ARG 86 HG3 0.03 0.25 -0.03 -0.04 1.67 1.88 2bhsA1 ARG 86 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 2bhsA1 ARG 86 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 2bhsA1 MET 87 H 0.06 0.24 0.04 -0.55 8.47 8.27 2bhsA1 MET 87 HA 0.03 0.11 0.63 -0.75 4.52 4.54 2bhsA1 MET 87 HB2 0.04 0.08 -0.03 -0.04 2.15 2.20 2bhsA1 MET 87 HB3 0.04 -0.07 -0.03 -0.04 2.03 1.92 2bhsA1 MET 87 HG2 0.00 -0.08 -0.31 -0.04 2.63 2.21 2bhsA1 MET 87 HG3 0.01 -0.00 -0.29 -0.04 2.56 2.24 2bhsA1 MET 87 HE3 -0.01 0.00 -0.31 -0.04 2.10 1.74 2bhsA1 LYS 88 H 0.02 0.50 0.30 -0.55 8.42 8.69 2bhsA1 LYS 88 HA 0.03 0.29 0.91 -0.75 4.32 4.79 2bhsA1 LYS 88 HB2 0.02 0.05 0.21 -0.04 1.87 2.11 2bhsA1 LYS 88 HB3 0.02 -0.09 -0.00 -0.04 1.79 1.68 2bhsA1 LYS 88 HG2 0.03 0.05 -0.05 -0.04 1.46 1.44 2bhsA1 LYS 88 HG3 0.03 0.10 -0.21 -0.04 1.46 1.34 2bhsA1 LYS 88 HD2 0.02 0.05 -0.05 -0.04 1.69 1.67 2bhsA1 LYS 88 HD3 0.02 -0.08 -0.06 -0.04 1.68 1.52 2bhsA1 LYS 88 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.87 2bhsA1 LYS 88 HE3 0.02 0.05 -0.06 -0.04 2.99 2.96 2bhsA1 LEU 89 H 0.02 0.66 0.28 -0.55 8.37 8.79 2bhsA1 LEU 89 HA 0.02 0.25 1.06 -0.75 4.35 4.93 2bhsA1 LEU 89 HB2 0.02 0.02 0.02 -0.04 1.64 1.66 2bhsA1 LEU 89 HB3 0.02 0.03 -0.02 -0.04 1.64 1.63 2bhsA1 LEU 89 HG 0.02 -0.00 -0.39 -0.04 1.64 1.22 2bhsA1 LEU 89 HD13 0.02 0.01 -0.15 -0.04 0.93 0.77 2bhsA1 LEU 89 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 2bhsA1 LEU 90 H 0.03 0.44 0.45 -0.55 8.37 8.74 2bhsA1 LEU 90 HA 0.02 0.39 1.01 -0.75 4.35 5.02 2bhsA1 LEU 90 HB2 0.03 -0.17 0.03 -0.04 1.64 1.50 2bhsA1 LEU 90 HB3 0.02 0.06 0.03 -0.04 1.64 1.71 2bhsA1 LEU 90 HG 0.03 -0.04 -0.15 -0.04 1.64 1.44 2bhsA1 LEU 90 HD13 0.02 0.04 -0.12 -0.04 0.93 0.83 2bhsA1 LEU 90 HD23 0.02 -0.02 -0.35 -0.04 0.89 0.51 2bhsA1 MET 91 H 0.02 0.59 0.26 -0.55 8.47 8.80 2bhsA1 MET 91 HA 0.02 0.03 0.50 -0.75 4.52 4.32 2bhsA1 MET 91 HB2 0.02 -0.02 -0.02 -0.04 2.15 2.09 2bhsA1 MET 91 HB3 0.02 0.15 -0.35 -0.04 2.03 1.81 2bhsA1 MET 91 HG2 0.02 0.02 -0.18 -0.04 2.63 2.44 2bhsA1 MET 91 HG3 0.01 0.06 -0.31 -0.04 2.56 2.28 2bhsA1 MET 91 HE3 0.02 0.10 -0.24 -0.04 2.10 1.94 2bhsA1 PRO 92 HA 0.01 0.07 0.27 -0.51 4.44 4.28 2bhsA1 PRO 92 HB2 0.00 0.03 -0.16 -0.04 2.28 2.11 2bhsA1 PRO 92 HB3 0.00 0.05 -0.14 -0.04 2.02 1.89 2bhsA1 PRO 92 HG2 0.00 0.06 -0.05 -0.04 2.03 2.00 2bhsA1 PRO 92 HG3 0.01 -0.03 -0.39 -0.04 2.03 1.58 2bhsA1 PRO 92 HD2 0.01 0.11 0.09 -0.04 3.68 3.84 2bhsA1 PRO 92 HD3 0.02 0.12 0.08 -0.04 3.65 3.82 2bhsA1 ASP 93 H 0.00 0.31 0.05 -0.55 8.40 8.22 2bhsA1 ASP 93 HA 0.00 0.07 0.33 -0.75 4.63 4.29 2bhsA1 ASP 93 HB2 0.01 0.13 0.20 -0.04 2.71 3.00 2bhsA1 ASP 93 HB3 0.00 -0.15 0.30 -0.04 2.70 2.80 2bhsA1 ASN 94 H 0.00 0.59 0.01 -0.55 8.53 8.59 2bhsA1 ASN 94 HA -0.00 0.18 0.71 -0.75 4.76 4.90 2bhsA1 ASN 94 HB2 -0.01 0.03 0.12 -0.04 2.88 2.98 2bhsA1 ASN 94 HB3 -0.00 -0.04 -0.26 -0.04 2.79 2.45 2bhsA1 ASN 94 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.93 2bhsA1 ASN 94 HD22 -0.01 0.05 0.01 -0.04 7.74 7.75 2bhsA1 MET 95 H -0.00 0.19 0.05 -0.55 8.47 8.16 2bhsA1 MET 95 HA -0.01 0.15 0.87 -0.75 4.52 4.78 2bhsA1 MET 95 HB2 -0.00 0.03 0.01 -0.04 2.15 2.15 2bhsA1 MET 95 HB3 -0.01 -0.03 0.08 -0.04 2.03 2.03 2bhsA1 MET 95 HG2 -0.00 -0.06 -0.15 -0.04 2.63 2.37 2bhsA1 MET 95 HG3 0.00 0.05 -0.05 -0.04 2.56 2.52 2bhsA1 MET 95 HE3 -0.01 0.03 -0.07 -0.04 2.10 2.01 2bhsA1 SER 96 H -0.01 0.12 0.20 -0.55 8.46 8.22 2bhsA1 SER 96 HA -0.00 0.17 0.61 -0.75 4.49 4.51 2bhsA1 SER 96 HB2 -0.01 -0.04 0.14 -0.04 3.95 4.01 2bhsA1 SER 96 HB3 -0.01 0.16 0.17 -0.04 3.93 4.21 2bhsA1 GLN 97 H -0.00 0.24 0.19 -0.55 8.47 8.35 2bhsA1 GLN 97 HA -0.00 0.11 0.53 -0.75 4.36 4.25 2bhsA1 GLN 97 HB2 -0.00 0.06 0.02 -0.04 2.15 2.18 2bhsA1 GLN 97 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 2bhsA1 GLN 97 HG2 -0.00 0.03 0.13 -0.04 2.40 2.52 2bhsA1 GLN 97 HG3 -0.00 -0.08 0.10 -0.04 2.39 2.37 2bhsA1 GLN 97 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 2bhsA1 GLN 97 HE22 -0.00 -0.00 0.04 -0.04 7.69 7.68 2bhsA1 GLU 98 H -0.01 0.00 -0.37 -0.55 8.60 7.68 2bhsA1 GLU 98 HA -0.01 0.18 0.55 -0.75 4.29 4.26 2bhsA1 GLU 98 HB2 -0.01 0.07 0.05 -0.04 2.09 2.17 2bhsA1 GLU 98 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.93 2bhsA1 GLU 98 HG2 -0.03 0.01 -0.05 -0.04 2.34 2.24 2bhsA1 GLU 98 HG3 -0.03 0.01 -0.37 -0.04 2.34 1.91 2bhsA1 ARG 99 H -0.02 0.12 -0.07 -0.55 8.46 7.95 2bhsA1 ARG 99 HA -0.03 0.08 0.49 -0.75 4.34 4.13 2bhsA1 ARG 99 HB2 -0.02 0.03 0.17 -0.04 1.90 2.04 2bhsA1 ARG 99 HB3 -0.02 0.13 0.04 -0.04 1.80 1.91 2bhsA1 ARG 99 HG2 -0.06 0.00 0.09 -0.04 1.67 1.66 2bhsA1 ARG 99 HG3 -0.05 -0.06 0.08 -0.04 1.67 1.61 2bhsA1 ARG 99 HD2 -0.05 0.00 0.08 -0.04 3.22 3.22 2bhsA1 ARG 99 HD3 -0.02 -0.10 0.14 -0.04 3.22 3.20 2bhsA1 ARG 100 H -0.00 0.38 -0.14 -0.55 8.46 8.14 2bhsA1 ARG 100 HA 0.01 0.05 0.33 -0.75 4.34 3.97 2bhsA1 ARG 100 HB2 0.00 0.03 0.05 -0.04 1.90 1.95 2bhsA1 ARG 100 HB3 0.01 0.05 -0.04 -0.04 1.80 1.77 2bhsA1 ARG 100 HG2 0.01 0.00 -0.05 -0.04 1.67 1.59 2bhsA1 ARG 100 HG3 0.00 -0.05 -0.06 -0.04 1.67 1.52 2bhsA1 ARG 100 HD2 0.01 0.04 -0.06 -0.04 3.22 3.17 2bhsA1 ARG 100 HD3 0.00 -0.06 -0.07 -0.04 3.22 3.05 2bhsA1 ALA 101 H -0.00 0.22 -0.57 -0.55 8.40 7.50 2bhsA1 ALA 101 HA -0.00 0.06 0.32 -0.75 4.34 3.96 2bhsA1 ALA 101 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2bhsA1 ALA 102 H 0.00 0.30 -0.28 -0.55 8.40 7.88 2bhsA1 ALA 102 HA -0.01 0.08 0.47 -0.75 4.34 4.13 2bhsA1 ALA 102 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2bhsA1 MET 103 H 0.04 0.29 -0.27 -0.55 8.47 7.99 2bhsA1 MET 103 HA 0.16 0.04 0.43 -0.75 4.52 4.40 2bhsA1 MET 103 HB2 0.04 0.13 0.02 -0.04 2.15 2.30 2bhsA1 MET 103 HB3 0.05 0.01 -0.15 -0.04 2.03 1.91 2bhsA1 MET 103 HG2 0.05 -0.10 -0.48 -0.04 2.63 2.05 2bhsA1 MET 103 HG3 0.04 0.04 -0.12 -0.04 2.56 2.49 2bhsA1 MET 103 HE3 0.01 0.07 -0.13 -0.04 2.10 2.02 2bhsA1 ARG 104 H 0.03 0.46 -0.08 -0.55 8.46 8.32 2bhsA1 ARG 104 HA 0.04 0.21 0.34 -0.75 4.34 4.17 2bhsA1 ARG 104 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 2bhsA1 ARG 104 HB3 0.00 -0.00 -0.06 -0.04 1.80 1.70 2bhsA1 ARG 104 HG2 0.02 0.07 0.04 -0.04 1.67 1.76 2bhsA1 ARG 104 HG3 0.02 -0.04 0.01 -0.04 1.67 1.62 2bhsA1 ARG 104 HD2 0.00 -0.02 -0.08 -0.04 3.22 3.08 2bhsA1 ARG 104 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 2bhsA1 ALA 105 H -0.02 0.34 -0.45 -0.55 8.40 7.73 2bhsA1 ALA 105 HA -0.06 0.04 0.34 -0.75 4.34 3.91 2bhsA1 ALA 105 HB3 -0.19 0.03 0.08 -0.04 1.41 1.29 2bhsA1 TYR 106 H 0.07 0.23 -0.32 -0.55 8.29 7.73 2bhsA1 TYR 106 HA 0.01 0.12 0.57 -0.75 4.56 4.50 2bhsA1 TYR 106 HB2 0.01 0.03 -0.01 -0.04 3.06 3.05 2bhsA1 TYR 106 HB3 0.02 0.12 -0.09 -0.04 2.98 2.98 2bhsA1 TYR 106 HD2 0.01 0.08 0.06 -0.04 7.15 7.26 2bhsA1 TYR 106 HE2 0.01 -0.03 -0.00 -0.04 6.85 6.79 2bhsA1 GLY 107 H 0.06 0.44 -0.67 -0.55 8.43 7.71 2bhsA1 GLY 107 HA2 0.04 0.04 0.25 -0.51 4.01 3.83 2bhsA1 GLY 107 HA3 0.06 0.10 0.48 -0.51 4.01 4.13 2bhsA1 ALA 108 H 0.09 0.13 -0.25 -0.55 8.40 7.83 2bhsA1 ALA 108 HA 0.05 0.09 0.46 -0.75 4.34 4.18 2bhsA1 ALA 108 HB3 0.06 -0.03 -0.13 -0.04 1.41 1.27 2bhsA1 GLU 109 H 0.03 0.55 0.31 -0.55 8.60 8.94 2bhsA1 GLU 109 HA 0.02 0.06 0.71 -0.75 4.29 4.32 2bhsA1 GLU 109 HB2 0.02 0.09 0.15 -0.04 2.09 2.31 2bhsA1 GLU 109 HB3 0.02 -0.00 0.21 -0.04 1.99 2.18 2bhsA1 GLU 109 HG2 0.02 -0.03 -0.19 -0.04 2.34 2.10 2bhsA1 GLU 109 HG3 0.02 0.01 0.03 -0.04 2.34 2.35 2bhsA1 LEU 110 H 0.02 0.19 0.12 -0.55 8.37 8.16 2bhsA1 LEU 110 HA 0.02 0.21 0.87 -0.75 4.35 4.69 2bhsA1 LEU 110 HB2 0.02 0.02 0.12 -0.04 1.64 1.76 2bhsA1 LEU 110 HB3 0.02 -0.07 -0.08 -0.04 1.64 1.47 2bhsA1 LEU 110 HG 0.02 -0.02 -0.10 -0.04 1.64 1.50 2bhsA1 LEU 110 HD13 0.03 0.05 -0.37 -0.04 0.93 0.60 2bhsA1 LEU 110 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2bhsA1 ILE 111 H 0.02 0.64 0.23 -0.55 8.25 8.58 2bhsA1 ILE 111 HA 0.01 0.13 0.88 -0.75 4.18 4.45 2bhsA1 ILE 111 HB 0.02 -0.04 0.06 -0.04 1.89 1.89 2bhsA1 ILE 111 HG12 0.02 0.04 -0.07 -0.04 1.49 1.43 2bhsA1 ILE 111 HG13 0.02 -0.03 -0.28 -0.04 1.21 0.88 2bhsA1 ILE 111 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 2bhsA1 ILE 111 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 2bhsA1 LEU 112 H 0.01 0.20 0.09 -0.55 8.37 8.13 2bhsA1 LEU 112 HA 0.01 0.16 0.62 -0.75 4.35 4.39 2bhsA1 LEU 112 HB2 0.01 0.01 0.08 -0.04 1.64 1.70 2bhsA1 LEU 112 HB3 0.01 -0.00 0.05 -0.04 1.64 1.66 2bhsA1 LEU 112 HG 0.01 -0.03 0.00 -0.04 1.64 1.58 2bhsA1 LEU 112 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.70 2bhsA1 LEU 112 HD23 0.01 0.03 0.02 -0.04 0.89 0.91 2bhsA1 VAL 113 H 0.01 0.30 0.36 -0.55 8.24 8.36 2bhsA1 VAL 113 HA 0.01 0.16 0.68 -0.75 4.13 4.23 2bhsA1 VAL 113 HB 0.02 0.11 -0.21 -0.04 2.12 2.00 2bhsA1 VAL 113 HG13 0.01 -0.08 -0.23 -0.04 0.97 0.63 2bhsA1 VAL 113 HG23 0.02 0.02 -0.14 -0.04 0.95 0.80 2bhsA1 THR 114 H 0.01 0.15 0.15 -0.55 8.28 8.04 2bhsA1 THR 114 HA 0.01 0.26 0.82 -0.75 4.39 4.71 2bhsA1 THR 114 HB 0.00 -0.07 0.14 -0.04 4.32 4.35 2bhsA1 THR 114 HG23 0.01 0.07 0.02 -0.04 1.22 1.26 2bhsA1 LYS 115 H 0.00 0.30 0.20 -0.55 8.42 8.37 2bhsA1 LYS 115 HA -0.00 0.02 0.39 -0.75 4.32 3.97 2bhsA1 LYS 115 HB2 -0.00 0.01 0.11 -0.04 1.87 1.94 2bhsA1 LYS 115 HB3 -0.00 0.07 0.03 -0.04 1.79 1.84 2bhsA1 LYS 115 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.35 2bhsA1 LYS 115 HG3 -0.00 0.07 0.00 -0.04 1.46 1.49 2bhsA1 LYS 115 HD2 -0.00 0.00 0.04 -0.04 1.69 1.69 2bhsA1 LYS 115 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 2bhsA1 LYS 115 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.98 2bhsA1 LYS 115 HE3 -0.00 -0.03 0.05 -0.04 2.99 2.97 2bhsA1 GLU 116 H 0.00 -0.13 -0.72 -0.55 8.60 7.21 2bhsA1 GLU 116 HA -0.00 0.24 0.61 -0.75 4.29 4.38 2bhsA1 GLU 116 HB2 0.00 0.04 -0.10 -0.04 2.09 1.99 2bhsA1 GLU 116 HB3 0.00 0.08 0.02 -0.04 1.99 2.05 2bhsA1 GLU 116 HG2 0.00 0.09 -0.04 -0.04 2.34 2.36 2bhsA1 GLU 116 HG3 0.00 -0.18 -0.06 -0.04 2.34 2.06 2bhsA1 GLN 117 H 0.01 -0.01 0.06 -0.55 8.47 7.99 2bhsA1 GLN 117 HA 0.01 0.22 0.86 -0.75 4.36 4.70 2bhsA1 GLN 117 HB2 0.01 -0.07 0.14 -0.04 2.15 2.19 2bhsA1 GLN 117 HB3 0.01 0.08 0.13 -0.04 2.02 2.19 2bhsA1 GLN 117 HG2 0.01 -0.13 0.20 -0.04 2.40 2.44 2bhsA1 GLN 117 HG3 0.01 0.02 0.02 -0.04 2.39 2.40 2bhsA1 GLN 117 HE21 0.01 0.14 0.03 -0.04 6.97 7.11 2bhsA1 GLN 117 HE22 0.01 -0.33 0.13 -0.04 7.69 7.46 2bhsA1 GLY 118 H 0.00 0.35 -0.31 -0.55 8.43 7.93 2bhsA1 GLY 118 HA2 0.00 0.09 0.19 -0.51 4.01 3.78 2bhsA1 GLY 118 HA3 -0.00 0.08 0.16 -0.51 4.01 3.73 2bhsA1 MET 119 H -0.01 0.21 0.15 -0.55 8.47 8.27 2bhsA1 MET 119 HA 0.02 0.06 0.41 -0.75 4.52 4.26 2bhsA1 MET 119 HB2 -0.01 0.03 0.13 -0.04 2.15 2.26 2bhsA1 MET 119 HB3 0.02 0.03 0.01 -0.04 2.03 2.05 2bhsA1 MET 119 HG2 0.01 -0.01 0.03 -0.04 2.63 2.62 2bhsA1 MET 119 HG3 -0.01 0.01 0.08 -0.04 2.56 2.60 2bhsA1 MET 119 HE3 0.06 -0.01 -0.02 -0.04 2.10 2.09 2bhsA1 GLU 120 H 0.01 0.12 -0.05 -0.55 8.60 8.13 2bhsA1 GLU 120 HA 0.04 0.06 0.40 -0.75 4.29 4.03 2bhsA1 GLU 120 HB2 0.02 0.12 0.05 -0.04 2.09 2.24 2bhsA1 GLU 120 HB3 0.05 0.05 0.05 -0.04 1.99 2.10 2bhsA1 GLU 120 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 2bhsA1 GLU 120 HG3 0.01 -0.01 0.04 -0.04 2.34 2.33 2bhsA1 GLY 121 H 0.02 0.55 -0.24 -0.55 8.43 8.21 2bhsA1 GLY 121 HA2 0.02 0.04 0.43 -0.51 4.01 3.99 2bhsA1 GLY 121 HA3 0.02 0.04 0.20 -0.51 4.01 3.76 2bhsA1 ALA 122 H 0.03 0.36 -0.30 -0.55 8.40 7.94 2bhsA1 ALA 122 HA 0.03 0.04 0.33 -0.75 4.34 3.99 2bhsA1 ALA 122 HB3 0.04 0.02 -0.09 -0.04 1.41 1.34 2bhsA1 ARG 123 H 0.05 0.46 -0.13 -0.55 8.46 8.29 2bhsA1 ARG 123 HA 0.07 -0.06 0.48 -0.75 4.34 4.09 2bhsA1 ARG 123 HB2 0.06 0.09 0.16 -0.04 1.90 2.18 2bhsA1 ARG 123 HB3 0.06 0.08 -0.02 -0.04 1.80 1.87 2bhsA1 ARG 123 HG2 0.11 0.02 0.04 -0.04 1.67 1.80 2bhsA1 ARG 123 HG3 0.14 -0.10 0.12 -0.04 1.67 1.78 2bhsA1 ARG 123 HD2 0.17 -0.06 0.03 -0.04 3.22 3.32 2bhsA1 ARG 123 HD3 0.18 -0.00 0.03 -0.04 3.22 3.38 2bhsA1 ASP 124 H 0.04 0.39 -0.32 -0.55 8.40 7.96 2bhsA1 ASP 124 HA 0.03 0.04 0.46 -0.75 4.63 4.41 2bhsA1 ASP 124 HB2 0.03 0.12 0.22 -0.04 2.71 3.04 2bhsA1 ASP 124 HB3 0.02 -0.02 0.02 -0.04 2.70 2.68 2bhsA1 LEU 125 H 0.03 0.77 0.13 -0.55 8.37 8.74 2bhsA1 LEU 125 HA 0.02 0.03 0.45 -0.75 4.35 4.09 2bhsA1 LEU 125 HB2 0.02 0.03 0.13 -0.04 1.64 1.79 2bhsA1 LEU 125 HB3 0.02 0.02 -0.13 -0.04 1.64 1.51 2bhsA1 LEU 125 HG 0.02 -0.02 -0.01 -0.04 1.64 1.59 2bhsA1 LEU 125 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.83 2bhsA1 LEU 125 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 2bhsA1 ALA 126 H 0.03 0.64 -0.27 -0.55 8.40 8.26 2bhsA1 ALA 126 HA 0.02 0.03 0.29 -0.75 4.34 3.93 2bhsA1 ALA 126 HB3 0.04 -0.00 -0.02 -0.04 1.41 1.39 2bhsA1 LEU 127 H 0.03 0.42 -0.27 -0.55 8.37 8.01 2bhsA1 LEU 127 HA 0.02 -0.00 0.52 -0.75 4.35 4.13 2bhsA1 LEU 127 HB2 0.03 0.09 0.19 -0.04 1.64 1.90 2bhsA1 LEU 127 HB3 0.02 0.13 0.19 -0.04 1.64 1.95 2bhsA1 LEU 127 HG 0.02 0.01 -0.07 -0.04 1.64 1.56 2bhsA1 LEU 127 HD13 0.02 -0.02 0.05 -0.04 0.93 0.93 2bhsA1 LEU 127 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.85 2bhsA1 GLU 128 H 0.02 0.54 -0.08 -0.55 8.60 8.54 2bhsA1 GLU 128 HA 0.01 0.00 0.34 -0.75 4.29 3.89 2bhsA1 GLU 128 HB2 0.02 0.16 0.20 -0.04 2.09 2.42 2bhsA1 GLU 128 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 2bhsA1 GLU 128 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 2bhsA1 GLU 128 HG3 0.02 0.18 0.04 -0.04 2.34 2.53 2bhsA1 MET 129 H 0.02 0.47 -0.21 -0.55 8.47 8.20 2bhsA1 MET 129 HA 0.01 -0.00 0.31 -0.75 4.52 4.09 2bhsA1 MET 129 HB2 0.02 0.09 0.00 -0.04 2.15 2.22 2bhsA1 MET 129 HB3 0.02 0.01 -0.11 -0.04 2.03 1.90 2bhsA1 MET 129 HG2 0.01 -0.03 -0.03 -0.04 2.63 2.55 2bhsA1 MET 129 HG3 0.02 0.12 0.02 -0.04 2.56 2.68 2bhsA1 MET 129 HE3 0.02 -0.02 -0.13 -0.04 2.10 1.93 2bhsA1 ALA 130 H 0.02 0.36 -0.28 -0.55 8.40 7.94 2bhsA1 ALA 130 HA 0.01 0.22 0.43 -0.75 4.34 4.25 2bhsA1 ALA 130 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 2bhsA1 ASN 131 H 0.01 0.42 -0.16 -0.55 8.53 8.25 2bhsA1 ASN 131 HA 0.01 0.03 0.58 -0.75 4.76 4.62 2bhsA1 ASN 131 HB2 0.01 0.14 0.22 -0.04 2.88 3.21 2bhsA1 ASN 131 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 2bhsA1 ASN 131 HD21 0.01 -0.08 -0.06 -0.04 7.03 6.86 2bhsA1 ASN 131 HD22 0.01 -0.02 0.05 -0.04 7.74 7.74 2bhsA1 ARG 132 H 0.01 0.44 -0.01 -0.55 8.46 8.35 2bhsA1 ARG 132 HA 0.01 -0.03 0.25 -0.75 4.34 3.82 2bhsA1 ARG 132 HB2 0.01 0.08 0.15 -0.04 1.90 2.10 2bhsA1 ARG 132 HB3 0.01 -0.00 0.05 -0.04 1.80 1.82 2bhsA1 ARG 132 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 2bhsA1 ARG 132 HG3 0.01 0.01 0.11 -0.04 1.67 1.76 2bhsA1 ARG 132 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 2bhsA1 ARG 132 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 2bhsA1 GLY 133 H 0.01 0.23 -0.71 -0.55 8.43 7.41 2bhsA1 GLY 133 HA2 0.01 0.09 0.30 -0.51 4.01 3.90 2bhsA1 GLY 133 HA3 0.01 0.08 0.60 -0.51 4.01 4.19 2bhsA1 GLU 134 H 0.01 0.30 -0.11 -0.55 8.60 8.26 2bhsA1 GLU 134 HA 0.02 0.16 0.60 -0.75 4.29 4.31 2bhsA1 GLU 134 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 2bhsA1 GLU 134 HB3 0.01 0.01 -0.05 -0.04 1.99 1.93 2bhsA1 GLU 134 HG2 0.01 0.19 -0.04 -0.04 2.34 2.47 2bhsA1 GLU 134 HG3 0.02 -0.05 -0.07 -0.04 2.34 2.20 2bhsA1 GLY 135 H 0.02 0.19 -0.50 -0.55 8.43 7.60 2bhsA1 GLY 135 HA2 0.03 0.13 0.31 -0.51 4.01 3.96 2bhsA1 GLY 135 HA3 0.02 0.06 0.43 -0.51 4.01 4.01 2bhsA1 LYS 136 H 0.01 0.51 0.26 -0.55 8.42 8.65 2bhsA1 LYS 136 HA 0.00 0.13 0.75 -0.75 4.32 4.45 2bhsA1 LYS 136 HB2 0.00 0.09 0.08 -0.04 1.87 2.00 2bhsA1 LYS 136 HB3 -0.03 -0.10 0.07 -0.04 1.79 1.69 2bhsA1 LYS 136 HG2 -0.01 0.02 0.05 -0.04 1.46 1.49 2bhsA1 LYS 136 HG3 -0.02 0.02 -0.09 -0.04 1.46 1.34 2bhsA1 LYS 136 HD2 -0.04 -0.14 -0.27 -0.04 1.69 1.20 2bhsA1 LYS 136 HD3 -0.02 0.25 -0.20 -0.04 1.68 1.68 2bhsA1 LYS 136 HE2 -0.03 -0.06 -0.05 -0.04 2.99 2.82 2bhsA1 LYS 136 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2bhsA1 LEU 137 H 0.00 0.20 0.18 -0.55 8.37 8.21 2bhsA1 LEU 137 HA 0.00 0.19 0.66 -0.75 4.35 4.45 2bhsA1 LEU 137 HB2 0.01 0.10 0.05 -0.04 1.64 1.77 2bhsA1 LEU 137 HB3 0.01 0.04 0.08 -0.04 1.64 1.74 2bhsA1 LEU 137 HG 0.03 -0.23 -0.11 -0.04 1.64 1.29 2bhsA1 LEU 137 HD13 0.03 0.05 -0.18 -0.04 0.93 0.78 2bhsA1 LEU 137 HD23 0.03 0.01 -0.06 -0.04 0.89 0.84 2bhsA1 LEU 138 H -0.00 0.28 0.33 -0.55 8.37 8.43 2bhsA1 LEU 138 HA -0.03 0.25 0.58 -0.75 4.35 4.40 2bhsA1 LEU 138 HB2 -0.03 -0.12 0.12 -0.04 1.64 1.58 2bhsA1 LEU 138 HB3 -0.04 -0.06 -0.04 -0.04 1.64 1.46 2bhsA1 LEU 138 HG -0.04 0.12 -0.13 -0.04 1.64 1.54 2bhsA1 LEU 138 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2bhsA1 LEU 138 HD23 -0.07 0.02 -0.15 -0.04 0.89 0.65 2bhsA1 ASP 139 H 0.02 0.02 0.12 -0.55 8.40 8.01 2bhsA1 ASP 139 HA 0.07 -0.03 0.36 -0.75 4.63 4.28 2bhsA1 ASP 139 HB2 0.03 0.09 -0.30 -0.04 2.71 2.49 2bhsA1 ASP 139 HB3 0.02 0.21 -0.02 -0.04 2.70 2.87 2bhsA1 GLN 140 H -0.04 0.08 0.07 -0.55 8.47 8.04 2bhsA1 GLN 140 HA -0.08 0.18 0.17 -0.75 4.36 3.87 2bhsA1 GLN 140 HB2 -0.16 0.00 0.07 -0.04 2.15 2.02 2bhsA1 GLN 140 HB3 -0.15 -0.01 0.09 -0.04 2.02 1.92 2bhsA1 GLN 140 HG2 -1.01 0.01 -0.04 -0.04 2.40 1.32 2bhsA1 GLN 140 HG3 -0.60 -0.04 -0.17 -0.04 2.39 1.54 2bhsA1 GLN 140 HE21 -0.07 -0.08 0.05 -0.04 6.97 6.83 2bhsA1 GLN 140 HE22 -0.18 0.08 0.07 -0.04 7.69 7.63 2bhsA1 PHE 141 H 0.07 0.04 -0.24 -0.55 8.34 7.66 2bhsA1 PHE 141 HA 0.01 0.11 0.71 -0.75 4.62 4.70 2bhsA1 PHE 141 HB2 0.01 0.04 0.08 -0.04 3.15 3.24 2bhsA1 PHE 141 HB3 -0.07 0.03 0.17 -0.04 3.06 3.16 2bhsA1 PHE 141 HD2 0.07 0.04 0.10 -0.04 7.28 7.45 2bhsA1 PHE 141 HE2 0.28 0.04 -0.04 -0.04 7.38 7.62 2bhsA1 PHE 141 HZ 0.17 -0.03 -0.01 -0.04 7.32 7.40 2bhsA1 ASN 142 H 0.09 0.32 -0.12 -0.55 8.53 8.28 2bhsA1 ASN 142 HA 0.04 0.12 0.81 -0.75 4.76 4.98 2bhsA1 ASN 142 HB2 0.05 0.06 0.03 -0.04 2.88 2.97 2bhsA1 ASN 142 HB3 0.02 0.09 0.13 -0.04 2.79 2.99 2bhsA1 ASN 142 HD21 0.07 0.03 -0.04 -0.04 7.03 7.06 2bhsA1 ASN 142 HD22 0.09 0.01 -0.01 -0.04 7.74 7.78 2bhsA1 ASN 143 H 0.02 0.13 -0.05 -0.55 8.53 8.08 2bhsA1 ASN 143 HA 0.00 0.23 0.63 -0.75 4.76 4.87 2bhsA1 ASN 143 HB2 -0.00 0.37 0.14 -0.04 2.88 3.35 2bhsA1 ASN 143 HB3 -0.01 -0.21 0.15 -0.04 2.79 2.68 2bhsA1 ASN 143 HD21 -0.02 0.00 0.03 -0.04 7.03 7.00 2bhsA1 ASN 143 HD22 -0.02 0.48 0.12 -0.04 7.74 8.28 2bhsA1 PRO 144 HA 0.01 0.06 0.29 -0.51 4.44 4.30 2bhsA1 PRO 144 HB2 -0.06 0.02 -0.06 -0.04 2.28 2.14 2bhsA1 PRO 144 HB3 -0.04 0.06 0.07 -0.04 2.02 2.07 2bhsA1 PRO 144 HG2 -0.04 0.06 0.07 -0.04 2.03 2.08 2bhsA1 PRO 144 HG3 -0.03 0.10 0.08 -0.04 2.03 2.15 2bhsA1 PRO 144 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 2bhsA1 PRO 144 HD3 -0.01 0.51 0.39 -0.04 3.65 4.50 2bhsA1 ASP 145 H 0.01 0.13 -0.53 -0.55 8.40 7.46 2bhsA1 ASP 145 HA 0.14 0.11 0.36 -0.75 4.63 4.48 2bhsA1 ASP 145 HB2 0.02 -0.01 -0.12 -0.04 2.71 2.56 2bhsA1 ASP 145 HB3 0.07 0.00 -0.24 -0.04 2.70 2.49 2bhsA1 ASN 146 H 0.03 0.50 -0.17 -0.55 8.53 8.34 2bhsA1 ASN 146 HA 0.00 -0.04 0.63 -0.75 4.76 4.60 2bhsA1 ASN 146 HB2 -0.01 -0.03 0.14 -0.04 2.88 2.95 2bhsA1 ASN 146 HB3 0.03 0.31 0.17 -0.04 2.79 3.25 2bhsA1 ASN 146 HD21 0.00 -0.33 0.03 -0.04 7.03 6.69 2bhsA1 ASN 146 HD22 -0.05 0.55 0.15 -0.04 7.74 8.36 2bhsA1 PRO 147 HA 0.26 0.03 0.52 -0.51 4.44 4.74 2bhsA1 PRO 147 HB2 0.11 0.10 -0.10 -0.04 2.28 2.35 2bhsA1 PRO 147 HB3 0.13 -0.05 0.11 -0.04 2.02 2.18 2bhsA1 PRO 147 HG2 0.07 0.29 0.06 -0.04 2.03 2.42 2bhsA1 PRO 147 HG3 0.07 0.09 -0.02 -0.04 2.03 2.13 2bhsA1 PRO 147 HD2 0.06 0.22 -0.01 -0.04 3.68 3.91 2bhsA1 PRO 147 HD3 0.08 0.01 0.05 -0.04 3.65 3.75 2bhsA1 TYR 148 H 0.18 0.37 -0.44 -0.55 8.29 7.85 2bhsA1 TYR 148 HA 0.09 0.08 0.48 -0.75 4.56 4.45 2bhsA1 TYR 148 HB2 -0.00 0.14 0.05 -0.04 3.06 3.21 2bhsA1 TYR 148 HB3 -0.00 0.02 0.09 -0.04 2.98 3.04 2bhsA1 TYR 148 HD2 0.04 -0.01 -0.03 -0.04 7.15 7.11 2bhsA1 TYR 148 HE2 0.11 0.03 -0.05 -0.04 6.85 6.90 2bhsA1 ALA 149 H -0.03 0.46 -0.34 -0.55 8.40 7.94 2bhsA1 ALA 149 HA -0.23 0.11 0.45 -0.75 4.34 3.91 2bhsA1 ALA 149 HB3 -0.28 0.02 0.02 -0.04 1.41 1.12 2bhsA1 HIS 150 H -0.10 0.26 -0.29 -0.55 8.41 7.74 2bhsA1 HIS 150 HA -0.05 -0.12 0.61 -0.75 4.63 4.31 2bhsA1 HIS 150 HB2 0.05 0.13 0.12 -0.04 3.26 3.52 2bhsA1 HIS 150 HB3 0.00 0.01 0.04 -0.04 3.20 3.21 2bhsA1 HIS 150 HD2 0.05 0.09 -0.50 -0.04 6.97 6.56 2bhsA1 HIS 150 HE1 0.03 0.03 0.00 -0.04 7.75 7.77 2bhsA1 TYR 151 H 0.18 0.54 -0.01 -0.55 8.29 8.45 2bhsA1 TYR 151 HA 0.03 0.23 0.57 -0.75 4.56 4.63 2bhsA1 TYR 151 HB2 0.08 -0.01 0.16 -0.04 3.06 3.25 2bhsA1 TYR 151 HB3 0.02 0.01 0.17 -0.04 2.98 3.14 2bhsA1 TYR 151 HD2 0.11 0.00 -0.09 -0.04 7.15 7.13 2bhsA1 TYR 151 HE2 0.10 0.04 -0.13 -0.04 6.85 6.82 2bhsA1 THR 152 H -0.16 0.32 -0.36 -0.55 8.28 7.53 2bhsA1 THR 152 HA -0.34 0.13 0.47 -0.75 4.39 3.90 2bhsA1 THR 152 HB -0.39 0.04 0.15 -0.04 4.32 4.08 2bhsA1 THR 152 HG23 -0.23 -0.02 -0.11 -0.04 1.22 0.83 2bhsA1 THR 153 H -0.19 0.09 -0.21 -0.55 8.28 7.42 2bhsA1 THR 153 HA -0.18 0.27 0.97 -0.75 4.39 4.70 2bhsA1 THR 153 HB -0.10 -0.07 0.01 -0.04 4.32 4.12 2bhsA1 THR 153 HG23 -0.14 0.02 -0.14 -0.04 1.22 0.92 2bhsA1 THR 154 H -0.07 0.16 0.22 -0.55 8.28 8.05 2bhsA1 THR 154 HA -0.02 -0.00 0.30 -0.75 4.39 3.92 2bhsA1 THR 154 HB 0.09 0.13 0.17 -0.04 4.32 4.67 2bhsA1 THR 154 HG23 0.09 -0.02 -0.05 -0.04 1.22 1.20 2bhsA1 GLY 155 H -0.21 0.65 -0.07 -0.55 8.43 8.25 2bhsA1 GLY 155 HA2 -0.22 -0.04 0.39 -0.51 4.01 3.64 2bhsA1 GLY 155 HA3 -0.40 0.19 0.27 -0.51 4.01 3.56 2bhsA1 PRO 156 HA -0.62 0.05 0.46 -0.51 4.44 3.82 2bhsA1 PRO 156 HB2 -0.29 0.08 -0.07 -0.04 2.28 1.97 2bhsA1 PRO 156 HB3 -0.27 0.01 0.03 -0.04 2.02 1.75 2bhsA1 PRO 156 HG2 -0.45 0.27 -0.25 -0.04 2.03 1.55 2bhsA1 PRO 156 HG3 -1.00 0.05 -0.00 -0.04 2.03 1.04 2bhsA1 PRO 156 HD2 -0.50 -0.15 -0.62 -0.04 3.68 2.37 2bhsA1 PRO 156 HD3 -1.16 0.24 -0.05 -0.04 3.65 2.63 2bhsA1 GLU 157 H -0.20 0.43 -0.48 -0.55 8.60 7.81 2bhsA1 GLU 157 HA -0.06 0.07 0.43 -0.75 4.29 3.98 2bhsA1 GLU 157 HB2 -0.06 0.09 0.14 -0.04 2.09 2.22 2bhsA1 GLU 157 HB3 -0.03 -0.02 -0.06 -0.04 1.99 1.83 2bhsA1 GLU 157 HG2 -0.05 0.01 0.02 -0.04 2.34 2.28 2bhsA1 GLU 157 HG3 -0.09 0.21 0.02 -0.04 2.34 2.44 2bhsA1 ILE 158 H -0.06 0.55 0.01 -0.55 8.25 8.20 2bhsA1 ILE 158 HA -0.01 -0.01 0.35 -0.75 4.18 3.76 2bhsA1 ILE 158 HB -0.01 0.15 0.17 -0.04 1.89 2.16 2bhsA1 ILE 158 HG12 0.09 -0.07 -0.03 -0.04 1.49 1.43 2bhsA1 ILE 158 HG13 0.02 0.10 0.09 -0.04 1.21 1.38 2bhsA1 ILE 158 HG23 0.10 -0.02 -0.16 -0.04 0.93 0.81 2bhsA1 ILE 158 HD13 0.09 -0.04 -0.11 -0.04 0.88 0.78 2bhsA1 TRP 159 H 0.18 0.54 -0.28 -0.55 7.97 7.87 2bhsA1 TRP 159 HA -0.00 -0.02 0.40 -0.75 4.62 4.24 2bhsA1 TRP 159 HB2 0.26 0.05 0.01 -0.04 3.23 3.52 2bhsA1 TRP 159 HB3 0.08 0.09 0.09 -0.04 3.23 3.45 2bhsA1 TRP 159 HD1 0.12 0.02 -0.12 -0.04 7.22 7.19 2bhsA1 TRP 159 HE1 0.02 -0.01 -0.06 -0.04 10.20 10.11 2bhsA1 TRP 159 HE3 0.05 -0.05 -0.07 -0.04 7.59 7.48 2bhsA1 TRP 159 HZ2 -0.03 -0.05 0.02 -0.04 7.44 7.34 2bhsA1 TRP 159 HZ3 -0.01 0.16 -0.09 -0.04 7.13 7.15 2bhsA1 TRP 159 HH2 -0.03 0.02 0.03 -0.04 7.19 7.17 2bhsA1 GLN 160 H 0.09 0.56 -0.15 -0.55 8.47 8.43 2bhsA1 GLN 160 HA -0.11 0.02 0.50 -0.75 4.36 4.02 2bhsA1 GLN 160 HB2 0.04 0.06 0.15 -0.04 2.15 2.37 2bhsA1 GLN 160 HB3 -0.02 0.05 0.17 -0.04 2.02 2.18 2bhsA1 GLN 160 HG2 -0.03 -0.04 0.08 -0.04 2.40 2.37 2bhsA1 GLN 160 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.33 2bhsA1 GLN 160 HE21 -0.05 -0.01 -0.05 -0.04 6.97 6.81 2bhsA1 GLN 160 HE22 -0.05 -0.02 0.00 -0.04 7.69 7.58 2bhsA1 GLN 161 H -0.08 0.63 -0.15 -0.55 8.47 8.32 2bhsA1 GLN 161 HA -0.14 0.05 0.34 -0.75 4.36 3.86 2bhsA1 GLN 161 HB2 -0.11 0.03 0.05 -0.04 2.15 2.08 2bhsA1 GLN 161 HB3 -0.17 -0.07 0.02 -0.04 2.02 1.76 2bhsA1 GLN 161 HG2 -0.06 -0.04 0.00 -0.04 2.40 2.27 2bhsA1 GLN 161 HG3 -0.06 0.04 -0.01 -0.04 2.39 2.32 2bhsA1 GLN 161 HE21 0.02 0.47 -0.05 -0.04 6.97 7.37 2bhsA1 GLN 161 HE22 -0.00 -0.05 -0.05 -0.04 7.69 7.55 2bhsA1 THR 162 H -0.24 0.33 -0.35 -0.55 8.28 7.48 2bhsA1 THR 162 HA -0.46 0.21 0.85 -0.75 4.39 4.24 2bhsA1 THR 162 HB -0.31 -0.05 0.11 -0.04 4.32 4.02 2bhsA1 THR 162 HG23 -0.35 0.04 -0.09 -0.04 1.22 0.78 2bhsA1 GLY 163 H -0.29 0.39 -0.36 -0.55 8.43 7.62 2bhsA1 GLY 163 HA2 -0.31 0.07 0.34 -0.51 4.01 3.60 2bhsA1 GLY 163 HA3 -0.24 0.01 0.44 -0.51 4.01 3.70 2bhsA1 GLY 164 H -0.78 0.27 -0.21 -0.55 8.43 7.16 2bhsA1 GLY 164 HA2 -2.34 -0.02 0.29 -0.51 4.01 1.43 2bhsA1 GLY 164 HA3 -1.13 0.07 0.43 -0.51 4.01 2.87 2bhsA1 ARG 165 H -0.34 0.43 -0.43 -0.55 8.46 7.57 2bhsA1 ARG 165 HA -0.11 0.11 0.40 -0.75 4.34 3.99 2bhsA1 ARG 165 HB2 -0.14 0.02 0.04 -0.04 1.90 1.78 2bhsA1 ARG 165 HB3 -0.05 -0.07 0.07 -0.04 1.80 1.71 2bhsA1 ARG 165 HG2 -0.09 -0.05 -0.01 -0.04 1.67 1.47 2bhsA1 ARG 165 HG3 -0.18 0.16 -0.02 -0.04 1.67 1.59 2bhsA1 ARG 165 HD2 -0.03 -0.06 0.00 -0.04 3.22 3.09 2bhsA1 ARG 165 HD3 -0.08 -0.05 0.00 -0.04 3.22 3.05 2bhsA1 ILE 166 H -0.14 -0.06 -0.24 -0.55 8.25 7.25 2bhsA1 ILE 166 HA 0.05 0.04 0.47 -0.75 4.18 3.99 2bhsA1 ILE 166 HB 0.02 -0.05 0.01 -0.04 1.89 1.83 2bhsA1 ILE 166 HG12 0.17 -0.02 -0.26 -0.04 1.49 1.35 2bhsA1 ILE 166 HG13 0.17 0.05 0.07 -0.04 1.21 1.46 2bhsA1 ILE 166 HG23 0.22 -0.01 -0.18 -0.04 0.93 0.91 2bhsA1 ILE 166 HD13 0.23 -0.03 -0.19 -0.04 0.88 0.86 2bhsA1 THR 167 H 0.15 0.35 0.42 -0.55 8.28 8.65 2bhsA1 THR 167 HA 0.04 0.36 1.00 -0.75 4.39 5.04 2bhsA1 THR 167 HB -0.02 -0.02 0.11 -0.04 4.32 4.35 2bhsA1 THR 167 HG23 0.08 0.07 -0.00 -0.04 1.22 1.33 2bhsA1 HIS 168 H 0.25 0.34 0.28 -0.55 8.41 8.73 2bhsA1 HIS 168 HA 0.13 0.40 0.85 -0.75 4.63 5.25 2bhsA1 HIS 168 HB2 0.09 -0.11 -0.02 -0.04 3.26 3.18 2bhsA1 HIS 168 HB3 0.08 -0.01 -0.03 -0.04 3.20 3.19 2bhsA1 HIS 168 HD2 0.06 -0.05 -0.08 -0.04 6.97 6.85 2bhsA1 HIS 168 HE1 0.05 0.01 -0.11 -0.04 7.75 7.66 2bhsA1 PHE 169 H 0.27 0.51 0.30 -0.55 8.34 8.87 2bhsA1 PHE 169 HA 0.11 0.23 1.01 -0.75 4.62 5.22 2bhsA1 PHE 169 HB2 0.11 0.08 -0.11 -0.04 3.15 3.18 2bhsA1 PHE 169 HB3 0.09 0.02 0.07 -0.04 3.06 3.20 2bhsA1 PHE 169 HD2 0.08 0.03 -0.09 -0.04 7.28 7.26 2bhsA1 PHE 169 HE2 0.04 -0.09 -0.19 -0.04 7.38 7.11 2bhsA1 PHE 169 HZ 0.00 -0.14 -0.20 -0.04 7.32 6.94 2bhsA1 VAL 170 H -0.60 0.62 0.35 -0.55 8.24 8.05 2bhsA1 VAL 170 HA -0.19 0.45 1.05 -0.75 4.13 4.69 2bhsA1 VAL 170 HB -0.14 -0.03 0.10 -0.04 2.12 2.01 2bhsA1 VAL 170 HG13 -0.08 -0.03 -0.19 -0.04 0.97 0.63 2bhsA1 VAL 170 HG23 -0.01 0.00 -0.31 -0.04 0.95 0.59 2bhsA1 SER 171 H -0.19 0.61 0.31 -0.55 8.46 8.65 2bhsA1 SER 171 HA -0.20 0.04 0.92 -0.75 4.49 4.50 2bhsA1 SER 171 HB2 -0.22 0.07 -0.13 -0.04 3.95 3.62 2bhsA1 SER 171 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 2bhsA1 SER 172 H -0.05 0.11 0.14 -0.55 8.46 8.11 2bhsA1 SER 172 HA -0.01 0.20 0.75 -0.75 4.49 4.68 2bhsA1 SER 172 HB2 -0.01 -0.13 0.03 -0.04 3.95 3.80 2bhsA1 SER 172 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.90 2bhsA1 MET 173 H 0.03 0.64 0.34 -0.55 8.47 8.94 2bhsA1 MET 173 HA 0.07 -0.09 0.65 -0.75 4.52 4.40 2bhsA1 MET 173 HB2 0.08 0.14 0.20 -0.04 2.15 2.53 2bhsA1 MET 173 HB3 0.08 0.04 -0.02 -0.04 2.03 2.09 2bhsA1 MET 173 HG2 0.07 -0.11 -0.05 -0.04 2.63 2.50 2bhsA1 MET 173 HG3 0.06 0.02 0.05 -0.04 2.56 2.64 2bhsA1 MET 173 HE3 0.07 0.03 -0.13 -0.04 2.10 2.03 2bhsA1 GLY 174 H 0.11 -0.11 0.16 -0.55 8.43 8.04 2bhsA1 GLY 174 HA2 0.18 0.21 0.97 -0.51 4.01 4.86 2bhsA1 GLY 174 HA3 0.14 0.02 0.48 -0.51 4.01 4.14 2bhsA1 THR 175 H 0.12 0.08 0.21 -0.55 8.28 8.13 2bhsA1 THR 175 HA 0.39 0.24 0.69 -0.75 4.39 4.95 2bhsA1 THR 175 HB -0.11 0.24 0.11 -0.04 4.32 4.53 2bhsA1 THR 175 HG23 -0.30 -0.00 0.05 -0.04 1.22 0.94 2bhsA1 THR 176 H 0.11 -0.19 -0.20 -0.55 8.28 7.46 2bhsA1 THR 176 HA 0.07 -0.08 0.25 -0.75 4.39 3.88 2bhsA1 THR 176 HB 0.02 -0.04 0.10 -0.04 4.32 4.36 2bhsA1 THR 176 HG23 -0.32 0.05 -0.39 -0.04 1.22 0.52 2bhsA1 GLY 177 H 0.07 0.02 -0.33 -0.55 8.43 7.65 2bhsA1 GLY 177 HA2 0.13 0.22 0.25 -0.51 4.01 4.11 2bhsA1 GLY 177 HA3 0.15 0.05 0.14 -0.51 4.01 3.84 2bhsA1 THR 178 H -0.03 -0.04 -0.22 -0.55 8.28 7.44 2bhsA1 THR 178 HA -1.02 0.12 0.33 -0.75 4.39 3.06 2bhsA1 THR 178 HB -0.07 -0.06 0.06 -0.04 4.32 4.21 2bhsA1 THR 178 HG23 -0.06 0.04 -0.12 -0.04 1.22 1.03 2bhsA1 ILE 179 H 0.09 -0.03 -0.22 -0.55 8.25 7.54 2bhsA1 ILE 179 HA 0.36 0.12 0.30 -0.75 4.18 4.21 2bhsA1 ILE 179 HB 0.17 -0.07 -0.02 -0.04 1.89 1.93 2bhsA1 ILE 179 HG12 0.24 0.09 -0.21 -0.04 1.49 1.57 2bhsA1 ILE 179 HG13 0.41 0.02 -0.07 -0.04 1.21 1.52 2bhsA1 ILE 179 HG23 0.19 0.00 -0.07 -0.04 0.93 1.02 2bhsA1 ILE 179 HD13 0.15 0.01 -0.18 -0.04 0.88 0.82 2bhsA1 THR 180 H 0.16 0.51 -0.17 -0.55 8.28 8.23 2bhsA1 THR 180 HA 0.12 0.06 0.41 -0.75 4.39 4.24 2bhsA1 THR 180 HB 0.14 -0.05 0.09 -0.04 4.32 4.45 2bhsA1 THR 180 HG23 0.07 0.04 -0.11 -0.04 1.22 1.18 2bhsA1 GLY 181 H 0.14 0.51 -0.14 -0.55 8.43 8.39 2bhsA1 GLY 181 HA2 0.18 0.08 0.29 -0.51 4.01 4.05 2bhsA1 GLY 181 HA3 0.22 -0.02 0.35 -0.51 4.01 4.05 2bhsA1 VAL 182 H 0.05 0.41 -0.28 -0.55 8.24 7.87 2bhsA1 VAL 182 HA -0.04 0.09 0.38 -0.75 4.13 3.81 2bhsA1 VAL 182 HB -0.33 0.01 0.06 -0.04 2.12 1.82 2bhsA1 VAL 182 HG13 -0.96 0.00 -0.18 -0.04 0.97 -0.21 2bhsA1 VAL 182 HG23 -0.16 -0.01 -0.07 -0.04 0.95 0.67 2bhsA1 SER 183 H 0.04 0.60 -0.06 -0.55 8.46 8.50 2bhsA1 SER 183 HA 0.01 0.03 0.40 -0.75 4.49 4.17 2bhsA1 SER 183 HB2 0.11 -0.06 0.12 -0.04 3.95 4.08 2bhsA1 SER 183 HB3 0.07 -0.03 0.15 -0.04 3.93 4.07 2bhsA1 ARG 184 H 0.08 0.61 -0.11 -0.55 8.46 8.49 2bhsA1 ARG 184 HA 0.03 0.00 0.39 -0.75 4.34 4.01 2bhsA1 ARG 184 HB2 0.04 0.04 0.09 -0.04 1.90 2.04 2bhsA1 ARG 184 HB3 0.23 0.11 0.06 -0.04 1.80 2.16 2bhsA1 ARG 184 HG2 -0.11 0.03 -0.17 -0.04 1.67 1.37 2bhsA1 ARG 184 HG3 -0.07 -0.02 0.00 -0.04 1.67 1.55 2bhsA1 ARG 184 HD2 -0.23 -0.04 -0.07 -0.04 3.22 2.85 2bhsA1 ARG 184 HD3 -0.42 -0.01 -0.06 -0.04 3.22 2.69 2bhsA1 PHE 185 H 0.27 0.30 -0.37 -0.55 8.34 7.99 2bhsA1 PHE 185 HA 0.03 0.03 0.39 -0.75 4.62 4.32 2bhsA1 PHE 185 HB2 -0.16 0.05 0.19 -0.04 3.15 3.20 2bhsA1 PHE 185 HB3 -0.11 0.05 0.16 -0.04 3.06 3.11 2bhsA1 PHE 185 HD2 -0.37 0.04 -0.16 -0.04 7.28 6.75 2bhsA1 PHE 185 HE2 -0.31 -0.01 -0.10 -0.04 7.38 6.91 2bhsA1 PHE 185 HZ -0.27 -0.01 -0.05 -0.04 7.32 6.94 2bhsA1 MET 186 H 0.02 0.44 -0.11 -0.55 8.47 8.28 2bhsA1 MET 186 HA -0.36 0.01 0.35 -0.75 4.52 3.76 2bhsA1 MET 186 HB2 -0.03 0.05 0.13 -0.04 2.15 2.27 2bhsA1 MET 186 HB3 -0.04 0.02 -0.03 -0.04 2.03 1.93 2bhsA1 MET 186 HG2 0.04 0.11 -0.02 -0.04 2.63 2.72 2bhsA1 MET 186 HG3 -0.04 -0.11 -0.15 -0.04 2.56 2.21 2bhsA1 MET 186 HE3 0.15 -0.05 -0.11 -0.04 2.10 2.05 2bhsA1 ARG 187 H -0.08 0.60 -0.06 -0.55 8.46 8.36 2bhsA1 ARG 187 HA -0.10 0.04 0.44 -0.75 4.34 3.96 2bhsA1 ARG 187 HB2 -0.06 0.13 0.09 -0.04 1.90 2.01 2bhsA1 ARG 187 HB3 -0.07 -0.06 0.01 -0.04 1.80 1.64 2bhsA1 ARG 187 HG2 -0.03 0.10 0.04 -0.04 1.67 1.74 2bhsA1 ARG 187 HG3 -0.03 -0.10 -0.03 -0.04 1.67 1.47 2bhsA1 ARG 187 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.12 2bhsA1 ARG 187 HD3 -0.05 0.05 0.06 -0.04 3.22 3.24 2bhsA1 GLU 188 H -0.27 0.28 -0.45 -0.55 8.60 7.62 2bhsA1 GLU 188 HA -0.16 -0.00 0.47 -0.75 4.29 3.84 2bhsA1 GLU 188 HB2 -0.50 0.08 0.02 -0.04 2.09 1.66 2bhsA1 GLU 188 HB3 -0.20 -0.12 0.11 -0.04 1.99 1.74 2bhsA1 GLU 188 HG2 -0.06 -0.06 0.01 -0.04 2.34 2.19 2bhsA1 GLU 188 HG3 -0.12 0.16 0.16 -0.04 2.34 2.51 2bhsA1 GLN 189 H -0.45 0.42 -0.41 -0.55 8.47 7.48 2bhsA1 GLN 189 HA -0.38 -0.02 0.60 -0.75 4.36 3.81 2bhsA1 GLN 189 HB2 -0.53 0.24 -0.00 -0.04 2.15 1.82 2bhsA1 GLN 189 HB3 -0.70 -0.19 0.10 -0.04 2.02 1.20 2bhsA1 GLN 189 HG2 -1.03 0.14 0.10 -0.04 2.40 1.58 2bhsA1 GLN 189 HG3 -2.51 -0.09 -0.01 -0.04 2.39 -0.27 2bhsA1 GLN 189 HE21 -1.22 -0.10 -0.10 -0.04 6.97 5.50 2bhsA1 GLN 189 HE22 -1.34 0.57 0.04 -0.04 7.69 6.92 2bhsA1 SER 190 H -0.08 -0.00 0.15 -0.55 8.46 7.98 2bhsA1 SER 190 HA -0.05 0.11 0.42 -0.75 4.49 4.22 2bhsA1 SER 190 HB2 0.01 -0.02 0.03 -0.04 3.95 3.92 2bhsA1 SER 190 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.96 2bhsA1 LYS 191 H 0.11 -0.03 0.05 -0.55 8.42 8.00 2bhsA1 LYS 191 HA 0.04 0.04 0.47 -0.75 4.32 4.12 2bhsA1 LYS 191 HB2 0.08 0.05 0.12 -0.04 1.87 2.08 2bhsA1 LYS 191 HB3 0.10 -0.11 0.11 -0.04 1.79 1.85 2bhsA1 LYS 191 HG2 0.27 -0.04 0.06 -0.04 1.46 1.71 2bhsA1 LYS 191 HG3 0.38 -0.10 -0.03 -0.04 1.46 1.67 2bhsA1 LYS 191 HD2 0.29 0.05 -0.07 -0.04 1.69 1.92 2bhsA1 LYS 191 HD3 0.13 0.19 -0.13 -0.04 1.68 1.83 2bhsA1 LYS 191 HE2 0.06 -0.16 0.03 -0.04 2.99 2.88 2bhsA1 LYS 191 HE3 0.03 0.13 0.08 -0.04 2.99 3.19 2bhsA1 PRO 192 HA -0.01 0.19 0.43 -0.51 4.44 4.54 2bhsA1 PRO 192 HB2 -0.01 -0.05 -0.06 -0.04 2.28 2.12 2bhsA1 PRO 192 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 2bhsA1 PRO 192 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 2bhsA1 PRO 192 HG3 0.01 0.00 0.08 -0.04 2.03 2.08 2bhsA1 PRO 192 HD2 0.04 0.10 0.20 -0.04 3.68 3.97 2bhsA1 PRO 192 HD3 0.03 0.06 0.25 -0.04 3.65 3.95 2bhsA1 VAL 193 H -0.01 0.19 0.01 -0.55 8.24 7.89 2bhsA1 VAL 193 HA -0.01 0.26 0.76 -0.75 4.13 4.39 2bhsA1 VAL 193 HB 0.03 -0.07 -0.04 -0.04 2.12 2.00 2bhsA1 VAL 193 HG13 0.12 -0.03 -0.45 -0.04 0.97 0.57 2bhsA1 VAL 193 HG23 0.15 0.07 -0.36 -0.04 0.95 0.77 2bhsA1 THR 194 H -0.18 0.46 0.20 -0.55 8.28 8.21 2bhsA1 THR 194 HA 0.01 0.02 0.59 -0.75 4.39 4.25 2bhsA1 THR 194 HB -0.27 0.00 0.18 -0.04 4.32 4.19 2bhsA1 THR 194 HG23 0.12 -0.02 -0.11 -0.04 1.22 1.17 2bhsA1 ILE 195 H 0.08 0.14 0.28 -0.55 8.25 8.19 2bhsA1 ILE 195 HA 0.24 0.15 0.94 -0.75 4.18 4.75 2bhsA1 ILE 195 HB 0.11 -0.18 0.38 -0.04 1.89 2.15 2bhsA1 ILE 195 HG12 0.07 0.14 0.04 -0.04 1.49 1.70 2bhsA1 ILE 195 HG13 0.09 0.06 0.10 -0.04 1.21 1.41 2bhsA1 ILE 195 HG23 0.25 -0.02 -0.10 -0.04 0.93 1.02 2bhsA1 ILE 195 HD13 0.14 0.02 -0.27 -0.04 0.88 0.73 2bhsA1 VAL 196 H 0.13 0.82 0.36 -0.55 8.24 9.00 2bhsA1 VAL 196 HA 0.09 0.27 1.03 -0.75 4.13 4.77 2bhsA1 VAL 196 HB 0.04 -0.04 0.13 -0.04 2.12 2.22 2bhsA1 VAL 196 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 2bhsA1 VAL 196 HG23 0.14 0.01 -0.22 -0.04 0.95 0.83 2bhsA1 GLY 197 H 0.09 0.47 0.35 -0.55 8.43 8.80 2bhsA1 GLY 197 HA2 0.04 0.17 0.93 -0.51 4.01 4.64 2bhsA1 GLY 197 HA3 0.10 -0.03 0.38 -0.51 4.01 3.96 2bhsA1 LEU 198 H 0.02 0.34 0.40 -0.55 8.37 8.59 2bhsA1 LEU 198 HA 0.02 0.27 1.00 -0.75 4.35 4.89 2bhsA1 LEU 198 HB2 -0.01 -0.19 -0.09 -0.04 1.64 1.31 2bhsA1 LEU 198 HB3 -0.00 0.06 -0.08 -0.04 1.64 1.59 2bhsA1 LEU 198 HG -0.03 0.01 -0.45 -0.04 1.64 1.14 2bhsA1 LEU 198 HD13 -0.03 -0.02 -0.26 -0.04 0.93 0.58 2bhsA1 LEU 198 HD23 -0.00 0.07 -0.23 -0.04 0.89 0.68 2bhsA1 GLN 199 H 0.02 0.65 0.32 -0.55 8.47 8.91 2bhsA1 GLN 199 HA -0.01 0.08 0.78 -0.75 4.36 4.45 2bhsA1 GLN 199 HB2 -0.02 0.08 0.07 -0.04 2.15 2.24 2bhsA1 GLN 199 HB3 0.04 -0.01 -0.07 -0.04 2.02 1.93 2bhsA1 GLN 199 HG2 0.03 0.03 -0.06 -0.04 2.40 2.35 2bhsA1 GLN 199 HG3 0.01 0.14 -0.27 -0.04 2.39 2.22 2bhsA1 GLN 199 HE21 0.06 0.03 -0.08 -0.04 6.97 6.94 2bhsA1 GLN 199 HE22 0.04 -0.03 -0.18 -0.04 7.69 7.48 2bhsA1 PRO 200 HA -0.02 0.09 0.58 -0.51 4.44 4.58 2bhsA1 PRO 200 HB2 -0.05 0.29 -0.06 -0.04 2.28 2.42 2bhsA1 PRO 200 HB3 -0.04 -0.12 -0.06 -0.04 2.02 1.76 2bhsA1 PRO 200 HG2 -0.10 0.03 -0.07 -0.04 2.03 1.84 2bhsA1 PRO 200 HG3 -0.07 -0.04 -0.10 -0.04 2.03 1.78 2bhsA1 PRO 200 HD2 -0.08 0.16 -0.23 -0.04 3.68 3.48 2bhsA1 PRO 200 HD3 -0.05 0.08 0.02 -0.04 3.65 3.66 2bhsA1 GLU 201 H 0.02 0.45 0.20 -0.55 8.60 8.73 2bhsA1 GLU 201 HA 0.01 0.12 0.51 -0.75 4.29 4.18 2bhsA1 GLU 201 HB2 0.09 0.01 -0.07 -0.04 2.09 2.08 2bhsA1 GLU 201 HB3 0.09 -0.15 -0.02 -0.04 1.99 1.87 2bhsA1 GLU 201 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.33 2bhsA1 GLU 201 HG3 0.00 0.06 0.11 -0.04 2.34 2.47 2bhsA1 GLU 202 H 0.00 0.13 0.12 -0.55 8.60 8.31 2bhsA1 GLU 202 HA -0.02 0.14 0.28 -0.75 4.29 3.93 2bhsA1 GLU 202 HB2 -0.01 -0.08 0.15 -0.04 2.09 2.11 2bhsA1 GLU 202 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 2bhsA1 GLU 202 HG2 -0.00 -0.02 0.08 -0.04 2.34 2.36 2bhsA1 GLU 202 HG3 -0.00 0.02 0.06 -0.04 2.34 2.38 2bhsA1 GLY 203 H 0.02 -0.02 -0.12 -0.55 8.43 7.76 2bhsA1 GLY 203 HA2 -0.01 0.17 0.44 -0.51 4.01 4.10 2bhsA1 GLY 203 HA3 0.02 -0.03 0.28 -0.51 4.01 3.77 2bhsA1 SER 204 H 0.02 0.20 -0.47 -0.55 8.46 7.66 2bhsA1 SER 204 HA -0.02 0.00 0.15 -0.75 4.49 3.87 2bhsA1 SER 204 HB2 -0.01 0.17 0.08 -0.04 3.95 4.15 2bhsA1 SER 204 HB3 -0.05 -0.05 0.07 -0.04 3.93 3.85 2bhsA1 SER 205 H -0.06 0.10 0.15 -0.55 8.46 8.10 2bhsA1 SER 205 HA -0.05 0.18 0.81 -0.75 4.49 4.68 2bhsA1 SER 205 HB2 -0.04 0.15 -0.02 -0.04 3.95 4.00 2bhsA1 SER 205 HB3 -0.04 -0.04 0.19 -0.04 3.93 4.00 2bhsA1 ILE 206 H -0.05 0.34 0.01 -0.55 8.25 8.01 2bhsA1 ILE 206 HA -0.03 0.19 0.87 -0.75 4.18 4.45 2bhsA1 ILE 206 HB -0.04 0.07 0.08 -0.04 1.89 1.95 2bhsA1 ILE 206 HG12 -0.07 0.08 -0.14 -0.04 1.49 1.32 2bhsA1 ILE 206 HG13 -0.06 -0.08 -0.44 -0.04 1.21 0.59 2bhsA1 ILE 206 HG23 -0.04 -0.06 -0.19 -0.04 0.93 0.60 2bhsA1 ILE 206 HD13 -0.05 0.01 -0.21 -0.04 0.88 0.59 2bhsA1 PRO 207 HA 0.01 0.14 0.23 -0.51 4.44 4.31 2bhsA1 PRO 207 HB2 0.23 -0.14 0.11 -0.04 2.28 2.44 2bhsA1 PRO 207 HB3 0.05 0.08 0.10 -0.04 2.02 2.21 2bhsA1 PRO 207 HG2 0.19 0.04 0.11 -0.04 2.03 2.32 2bhsA1 PRO 207 HG3 0.05 0.14 0.09 -0.04 2.03 2.26 2bhsA1 PRO 207 HD2 0.05 -0.03 0.19 -0.04 3.68 3.85 2bhsA1 PRO 207 HD3 0.01 0.35 0.09 -0.04 3.65 4.06 2bhsA1 GLY 208 H 0.05 -0.04 -0.16 -0.55 8.43 7.73 2bhsA1 GLY 208 HA2 0.04 0.08 0.64 -0.51 4.01 4.26 2bhsA1 GLY 208 HA3 0.05 -0.13 0.33 -0.51 4.01 3.75 2bhsA1 ILE 209 H -0.02 0.61 0.06 -0.55 8.25 8.36 2bhsA1 ILE 209 HA 0.00 0.12 0.81 -0.75 4.18 4.36 2bhsA1 ILE 209 HB -0.02 0.26 0.13 -0.04 1.89 2.21 2bhsA1 ILE 209 HG12 -0.02 -0.21 0.01 -0.04 1.49 1.23 2bhsA1 ILE 209 HG13 -0.05 0.09 -0.08 -0.04 1.21 1.13 2bhsA1 ILE 209 HG23 0.02 -0.10 -0.49 -0.04 0.93 0.31 2bhsA1 ILE 209 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 2bhsA1 ARG 210 H -0.17 0.44 0.34 -0.55 8.46 8.53 2bhsA1 ARG 210 HA -0.24 0.10 0.73 -0.75 4.34 4.16 2bhsA1 ARG 210 HB2 -0.80 -0.03 -0.05 -0.04 1.90 0.97 2bhsA1 ARG 210 HB3 -0.73 0.14 -0.03 -0.04 1.80 1.14 2bhsA1 ARG 210 HG2 -0.25 0.03 0.12 -0.04 1.67 1.52 2bhsA1 ARG 210 HG3 -0.21 0.04 -0.43 -0.04 1.67 1.03 2bhsA1 ARG 210 HD2 -0.32 0.03 -0.01 -0.04 3.22 2.89 2bhsA1 ARG 210 HD3 -0.17 -0.06 -0.06 -0.04 3.22 2.89 2bhsA1 ARG 211 H -0.25 0.17 0.15 -0.55 8.46 7.98 2bhsA1 ARG 211 HA -0.11 0.06 0.71 -0.75 4.34 4.25 2bhsA1 ARG 211 HB2 -0.10 0.07 0.09 -0.04 1.90 1.92 2bhsA1 ARG 211 HB3 -0.13 -0.01 0.12 -0.04 1.80 1.74 2bhsA1 ARG 211 HG2 -0.02 -0.02 -0.19 -0.04 1.67 1.39 2bhsA1 ARG 211 HG3 -0.02 0.00 -0.01 -0.04 1.67 1.60 2bhsA1 ARG 211 HD2 -0.03 0.20 -0.23 -0.04 3.22 3.12 2bhsA1 ARG 211 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.07 2bhsA1 TRP 212 H 0.10 0.17 0.09 -0.55 7.97 7.78 2bhsA1 TRP 212 HA -0.05 0.17 0.72 -0.75 4.62 4.71 2bhsA1 TRP 212 HB2 -0.06 -0.04 0.08 -0.04 3.23 3.17 2bhsA1 TRP 212 HB3 -0.01 0.06 -0.14 -0.04 3.23 3.10 2bhsA1 TRP 212 HD1 -0.14 -0.04 -0.01 -0.04 7.22 6.99 2bhsA1 TRP 212 HE1 -0.02 0.24 0.00 -0.04 10.20 10.37 2bhsA1 TRP 212 HE3 -0.02 -0.00 -0.14 -0.04 7.59 7.39 2bhsA1 TRP 212 HZ2 0.16 -0.06 -0.04 -0.04 7.44 7.46 2bhsA1 TRP 212 HZ3 -0.13 -0.01 -0.04 -0.04 7.13 6.91 2bhsA1 TRP 212 HH2 -0.62 -0.10 -0.02 -0.04 7.19 6.41 2bhsA1 PRO 213 HA 0.13 0.10 0.61 -0.51 4.44 4.77 2bhsA1 PRO 213 HB2 0.34 -0.16 0.06 -0.04 2.28 2.48 2bhsA1 PRO 213 HB3 0.14 0.08 0.11 -0.04 2.02 2.30 2bhsA1 PRO 213 HG2 -0.13 0.03 0.09 -0.04 2.03 1.98 2bhsA1 PRO 213 HG3 -0.03 0.09 0.06 -0.04 2.03 2.11 2bhsA1 PRO 213 HD2 0.27 0.04 0.21 -0.04 3.68 4.16 2bhsA1 PRO 213 HD3 -0.04 0.41 0.23 -0.04 3.65 4.21 2bhsA1 THR 214 H 0.12 0.16 0.13 -0.55 8.28 8.13 2bhsA1 THR 214 HA 0.13 0.21 0.76 -0.75 4.39 4.74 2bhsA1 THR 214 HB 0.07 0.04 0.12 -0.04 4.32 4.50 2bhsA1 THR 214 HG23 0.10 0.02 0.04 -0.04 1.22 1.34 2bhsA1 GLU 215 H 0.15 -0.05 -0.50 -0.55 8.60 7.65 2bhsA1 GLU 215 HA 0.01 0.25 0.88 -0.75 4.29 4.67 2bhsA1 GLU 215 HB2 -0.09 0.05 0.00 -0.04 2.09 2.01 2bhsA1 GLU 215 HB3 0.01 0.00 -0.02 -0.04 1.99 1.94 2bhsA1 GLU 215 HG2 0.16 -0.11 -0.02 -0.04 2.34 2.33 2bhsA1 GLU 215 HG3 -0.09 0.03 -0.06 -0.04 2.34 2.18 2bhsA1 TYR 216 H 0.33 0.08 0.04 -0.55 8.29 8.18 2bhsA1 TYR 216 HA 0.01 0.10 0.38 -0.75 4.56 4.30 2bhsA1 TYR 216 HB2 0.27 0.03 0.10 -0.04 3.06 3.42 2bhsA1 TYR 216 HB3 0.31 -0.03 0.07 -0.04 2.98 3.29 2bhsA1 TYR 216 HD2 0.08 -0.04 0.04 -0.04 7.15 7.19 2bhsA1 TYR 216 HE2 0.03 -0.01 0.00 -0.04 6.85 6.83 2bhsA1 LEU 217 H 0.04 0.07 -0.55 -0.55 8.37 7.39 2bhsA1 LEU 217 HA -0.68 -0.04 0.29 -0.75 4.35 3.17 2bhsA1 LEU 217 HB2 -0.02 0.06 -0.12 -0.04 1.64 1.52 2bhsA1 LEU 217 HB3 -0.02 0.06 -0.08 -0.04 1.64 1.55 2bhsA1 LEU 217 HG 0.07 0.00 -0.19 -0.04 1.64 1.49 2bhsA1 LEU 217 HD13 0.21 0.01 -0.08 -0.04 0.93 1.03 2bhsA1 LEU 217 HD23 -0.06 -0.03 -0.10 -0.04 0.89 0.66 2bhsA1 PRO 218 HA -0.21 0.02 0.56 -0.51 4.44 4.30 2bhsA1 PRO 218 HB2 -0.11 -0.10 0.15 -0.04 2.28 2.18 2bhsA1 PRO 218 HB3 0.05 0.04 0.30 -0.04 2.02 2.37 2bhsA1 PRO 218 HG2 -0.47 0.09 0.09 -0.04 2.03 1.70 2bhsA1 PRO 218 HG3 -0.73 -0.02 0.16 -0.04 2.03 1.40 2bhsA1 PRO 218 HD2 -0.99 0.04 0.18 -0.04 3.68 2.86 2bhsA1 PRO 218 HD3 -2.51 0.12 0.15 -0.04 3.65 1.37 2bhsA1 GLY 219 H -0.01 0.09 0.11 -0.55 8.43 8.07 2bhsA1 GLY 219 HA2 -0.02 0.14 0.32 -0.51 4.01 3.95 2bhsA1 GLY 219 HA3 -0.01 0.00 0.36 -0.51 4.01 3.85 2bhsA1 ILE 220 H 0.03 0.09 -0.55 -0.55 8.25 7.28 2bhsA1 ILE 220 HA 0.03 0.14 0.50 -0.75 4.18 4.09 2bhsA1 ILE 220 HB 0.06 0.05 -0.01 -0.04 1.89 1.96 2bhsA1 ILE 220 HG12 0.04 -0.03 -0.25 -0.04 1.49 1.21 2bhsA1 ILE 220 HG13 0.04 -0.05 -0.39 -0.04 1.21 0.77 2bhsA1 ILE 220 HG23 0.08 -0.05 -0.23 -0.04 0.93 0.69 2bhsA1 ILE 220 HD13 0.03 -0.03 -0.58 -0.04 0.88 0.25 2bhsA1 PHE 221 H 0.14 0.38 -0.22 -0.55 8.34 8.09 2bhsA1 PHE 221 HA -0.02 -0.07 0.25 -0.75 4.62 4.03 2bhsA1 PHE 221 HB2 -0.12 -0.03 0.06 -0.04 3.15 3.02 2bhsA1 PHE 221 HB3 -0.10 0.13 0.01 -0.04 3.06 3.06 2bhsA1 PHE 221 HD2 -0.04 0.01 -0.08 -0.04 7.28 7.13 2bhsA1 PHE 221 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.27 2bhsA1 PHE 221 HZ 0.05 0.02 -0.06 -0.04 7.32 7.28 2bhsA1 ASN 222 H -0.24 0.16 0.09 -0.55 8.53 7.98 2bhsA1 ASN 222 HA -0.26 0.18 0.71 -0.75 4.76 4.64 2bhsA1 ASN 222 HB2 -0.10 0.15 -0.00 -0.04 2.88 2.88 2bhsA1 ASN 222 HB3 -0.14 -0.05 0.15 -0.04 2.79 2.70 2bhsA1 ASN 222 HD21 -0.07 0.03 -0.06 -0.04 7.03 6.89 2bhsA1 ASN 222 HD22 -0.07 0.05 -0.04 -0.04 7.74 7.63 2bhsA1 ALA 223 H -0.42 0.26 -0.00 -0.55 8.40 7.69 2bhsA1 ALA 223 HA -0.74 0.03 0.34 -0.75 4.34 3.21 2bhsA1 ALA 223 HB3 -0.15 0.03 0.06 -0.04 1.41 1.31 2bhsA1 SER 224 H -0.17 0.05 -0.25 -0.55 8.46 7.55 2bhsA1 SER 224 HA -0.06 0.18 0.47 -0.75 4.49 4.32 2bhsA1 SER 224 HB2 -0.05 0.06 0.09 -0.04 3.95 4.01 2bhsA1 SER 224 HB3 -0.07 -0.04 0.04 -0.04 3.93 3.82 2bhsA1 LEU 225 H -0.16 0.43 -0.53 -0.55 8.37 7.57 2bhsA1 LEU 225 HA -0.02 0.22 0.75 -0.75 4.35 4.54 2bhsA1 LEU 225 HB2 -0.06 0.09 0.09 -0.04 1.64 1.72 2bhsA1 LEU 225 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 2bhsA1 LEU 225 HG -0.07 -0.09 -0.14 -0.04 1.64 1.30 2bhsA1 LEU 225 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2bhsA1 LEU 225 HD23 -0.03 0.04 -0.11 -0.04 0.89 0.75 2bhsA1 VAL 226 H -0.03 0.31 -0.12 -0.55 8.24 7.84 2bhsA1 VAL 226 HA 0.11 0.08 0.76 -0.75 4.13 4.32 2bhsA1 VAL 226 HB 0.13 0.10 0.14 -0.04 2.12 2.46 2bhsA1 VAL 226 HG13 0.16 -0.05 -0.13 -0.04 0.97 0.90 2bhsA1 VAL 226 HG23 0.28 -0.02 -0.12 -0.04 0.95 1.05 2bhsA1 ASP 227 H 0.08 0.22 0.26 -0.55 8.40 8.41 2bhsA1 ASP 227 HA 0.04 0.10 0.51 -0.75 4.63 4.52 2bhsA1 ASP 227 HB2 0.07 0.00 0.24 -0.04 2.71 2.99 2bhsA1 ASP 227 HB3 0.05 -0.01 0.08 -0.04 2.70 2.78 2bhsA1 GLU 228 H 0.09 0.26 0.03 -0.55 8.60 8.43 2bhsA1 GLU 228 HA 0.06 0.11 0.76 -0.75 4.29 4.47 2bhsA1 GLU 228 HB2 0.07 0.10 -0.36 -0.04 2.09 1.86 2bhsA1 GLU 228 HB3 0.08 -0.06 -0.06 -0.04 1.99 1.90 2bhsA1 GLU 228 HG2 0.05 -0.03 -0.29 -0.04 2.34 2.03 2bhsA1 GLU 228 HG3 0.05 0.02 0.03 -0.04 2.34 2.40 2bhsA1 VAL 229 H 0.06 0.23 0.16 -0.55 8.24 8.15 2bhsA1 VAL 229 HA 0.07 0.30 1.02 -0.75 4.13 4.76 2bhsA1 VAL 229 HB 0.08 0.00 0.07 -0.04 2.12 2.24 2bhsA1 VAL 229 HG13 0.07 -0.02 -0.21 -0.04 0.97 0.78 2bhsA1 VAL 229 HG23 0.14 -0.01 -0.16 -0.04 0.95 0.88 2bhsA1 LEU 230 H 0.04 0.46 0.31 -0.55 8.37 8.63 2bhsA1 LEU 230 HA 0.03 0.17 0.92 -0.75 4.35 4.72 2bhsA1 LEU 230 HB2 0.02 -0.05 -0.00 -0.04 1.64 1.57 2bhsA1 LEU 230 HB3 0.01 0.04 0.02 -0.04 1.64 1.68 2bhsA1 LEU 230 HG 0.03 0.01 -0.30 -0.04 1.64 1.34 2bhsA1 LEU 230 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.78 2bhsA1 LEU 230 HD23 0.03 0.05 -0.13 -0.04 0.89 0.80 2bhsA1 ASP 231 H 0.02 0.16 0.15 -0.55 8.40 8.18 2bhsA1 ASP 231 HA 0.01 0.34 0.81 -0.75 4.63 5.04 2bhsA1 ASP 231 HB2 0.01 0.01 0.05 -0.04 2.71 2.74 2bhsA1 ASP 231 HB3 0.02 -0.14 -0.07 -0.04 2.70 2.47 2bhsA1 ILE 232 H 0.01 0.36 0.18 -0.55 8.25 8.26 2bhsA1 ILE 232 HA 0.02 0.17 0.81 -0.75 4.18 4.42 2bhsA1 ILE 232 HB -0.01 -0.00 -0.08 -0.04 1.89 1.75 2bhsA1 ILE 232 HG12 -0.00 0.06 -0.48 -0.04 1.49 1.03 2bhsA1 ILE 232 HG13 -0.02 -0.06 -0.22 -0.04 1.21 0.88 2bhsA1 ILE 232 HG23 -0.03 -0.03 -0.21 -0.04 0.93 0.63 2bhsA1 ILE 232 HD13 -0.01 0.05 -0.10 -0.04 0.88 0.79 2bhsA1 HIS 233 H 0.10 0.25 0.10 -0.55 8.41 8.32 2bhsA1 HIS 233 HA -0.02 0.05 0.70 -0.75 4.63 4.60 2bhsA1 HIS 233 HB2 -0.02 0.15 0.13 -0.04 3.26 3.49 2bhsA1 HIS 233 HB3 -0.02 -0.07 0.13 -0.04 3.20 3.20 2bhsA1 HIS 233 HD2 -0.02 0.08 0.01 -0.04 6.97 7.00 2bhsA1 HIS 233 HE1 -0.02 0.10 0.02 -0.04 7.75 7.81 2bhsA1 GLN 234 H -0.24 0.18 0.19 -0.55 8.47 8.05 2bhsA1 GLN 234 HA -0.14 0.08 0.37 -0.75 4.36 3.91 2bhsA1 GLN 234 HB2 -0.13 -0.12 0.15 -0.04 2.15 2.01 2bhsA1 GLN 234 HB3 -0.32 0.00 0.18 -0.04 2.02 1.84 2bhsA1 GLN 234 HG2 -0.18 0.03 -0.19 -0.04 2.40 2.02 2bhsA1 GLN 234 HG3 -0.13 -0.00 0.04 -0.04 2.39 2.26 2bhsA1 GLN 234 HE21 -0.05 0.03 0.09 -0.04 6.97 7.00 2bhsA1 GLN 234 HE22 -0.07 -0.04 0.06 -0.04 7.69 7.59 2bhsA1 ARG 235 H -0.96 0.08 -0.18 -0.55 8.46 6.85 2bhsA1 ARG 235 HA -0.17 0.13 0.36 -0.75 4.34 3.90 2bhsA1 ARG 235 HB2 -0.31 -0.00 0.09 -0.04 1.90 1.64 2bhsA1 ARG 235 HB3 -0.00 0.03 -0.00 -0.04 1.80 1.79 2bhsA1 ARG 235 HG2 -0.01 0.07 0.01 -0.04 1.67 1.70 2bhsA1 ARG 235 HG3 -0.01 0.05 -0.04 -0.04 1.67 1.62 2bhsA1 ARG 235 HD2 -0.07 -0.07 0.09 -0.04 3.22 3.13 2bhsA1 ARG 235 HD3 -0.10 -0.04 0.03 -0.04 3.22 3.07 2bhsA1 ASP 236 H -0.06 0.07 -0.23 -0.55 8.40 7.63 2bhsA1 ASP 236 HA -0.02 0.12 0.51 -0.75 4.63 4.48 2bhsA1 ASP 236 HB2 0.01 0.03 0.06 -0.04 2.71 2.77 2bhsA1 ASP 236 HB3 -0.00 0.07 0.05 -0.04 2.70 2.77 2bhsA1 ALA 237 H -0.08 0.40 -0.27 -0.55 8.40 7.90 2bhsA1 ALA 237 HA -0.07 0.07 0.16 -0.75 4.34 3.75 2bhsA1 ALA 237 HB3 -0.08 0.07 0.05 -0.04 1.41 1.40 2bhsA1 GLU 238 H -0.12 0.50 -0.07 -0.55 8.60 8.37 2bhsA1 GLU 238 HA -0.19 -0.02 0.47 -0.75 4.29 3.80 2bhsA1 GLU 238 HB2 -0.12 0.06 0.18 -0.04 2.09 2.17 2bhsA1 GLU 238 HB3 -0.15 0.08 0.08 -0.04 1.99 1.95 2bhsA1 GLU 238 HG2 -0.15 -0.07 0.08 -0.04 2.34 2.15 2bhsA1 GLU 238 HG3 -0.13 0.05 0.10 -0.04 2.34 2.32 2bhsA1 ASN 239 H -0.08 0.53 -0.11 -0.55 8.53 8.32 2bhsA1 ASN 239 HA -0.07 0.07 0.48 -0.75 4.76 4.49 2bhsA1 ASN 239 HB2 -0.04 0.02 0.17 -0.04 2.88 2.99 2bhsA1 ASN 239 HB3 -0.03 0.01 -0.06 -0.04 2.79 2.67 2bhsA1 ASN 239 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 2bhsA1 ASN 239 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.61 2bhsA1 THR 240 H -0.06 0.57 -0.11 -0.55 8.28 8.13 2bhsA1 THR 240 HA -0.03 0.04 0.44 -0.75 4.39 4.09 2bhsA1 THR 240 HB -0.05 0.03 0.14 -0.04 4.32 4.39 2bhsA1 THR 240 HG23 -0.03 -0.04 -0.03 -0.04 1.22 1.08 2bhsA1 MET 241 H -0.10 0.43 -0.38 -0.55 8.47 7.87 2bhsA1 MET 241 HA -0.05 -0.01 0.42 -0.75 4.52 4.13 2bhsA1 MET 241 HB2 -0.17 -0.10 0.08 -0.04 2.15 1.91 2bhsA1 MET 241 HB3 -0.24 0.17 0.16 -0.04 2.03 2.09 2bhsA1 MET 241 HG2 -0.24 0.04 -0.32 -0.04 2.63 2.06 2bhsA1 MET 241 HG3 -0.12 0.02 -0.18 -0.04 2.56 2.24 2bhsA1 MET 241 HE3 -0.93 0.01 -0.08 -0.04 2.10 1.06 2bhsA1 ARG 242 H -0.13 0.51 -0.04 -0.55 8.46 8.25 2bhsA1 ARG 242 HA 0.13 -0.00 0.48 -0.75 4.34 4.19 2bhsA1 ARG 242 HB2 -0.05 0.13 0.28 -0.04 1.90 2.21 2bhsA1 ARG 242 HB3 0.02 -0.02 0.02 -0.04 1.80 1.79 2bhsA1 ARG 242 HG2 -0.02 -0.11 0.15 -0.04 1.67 1.66 2bhsA1 ARG 242 HG3 -0.28 0.12 0.18 -0.04 1.67 1.65 2bhsA1 ARG 242 HD2 -0.05 0.02 0.06 -0.04 3.22 3.21 2bhsA1 ARG 242 HD3 -0.01 -0.11 0.08 -0.04 3.22 3.14 2bhsA1 GLU 243 H -0.01 0.58 -0.19 -0.55 8.60 8.44 2bhsA1 GLU 243 HA 0.02 0.03 0.35 -0.75 4.29 3.93 2bhsA1 GLU 243 HB2 -0.01 0.16 0.11 -0.04 2.09 2.31 2bhsA1 GLU 243 HB3 -0.01 0.06 0.06 -0.04 1.99 2.06 2bhsA1 GLU 243 HG2 -0.00 -0.04 -0.03 -0.04 2.34 2.23 2bhsA1 GLU 243 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 2bhsA1 LEU 244 H 0.02 0.47 -0.25 -0.55 8.37 8.07 2bhsA1 LEU 244 HA 0.02 -0.04 0.36 -0.75 4.35 3.94 2bhsA1 LEU 244 HB2 0.04 0.15 0.24 -0.04 1.64 2.03 2bhsA1 LEU 244 HB3 0.05 0.04 0.02 -0.04 1.64 1.71 2bhsA1 LEU 244 HG -0.00 0.08 0.06 -0.04 1.64 1.74 2bhsA1 LEU 244 HD13 -0.02 -0.05 -0.15 -0.04 0.93 0.67 2bhsA1 LEU 244 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 2bhsA1 ALA 245 H 0.15 0.38 -0.18 -0.55 8.40 8.20 2bhsA1 ALA 245 HA 0.12 -0.03 0.15 -0.75 4.34 3.83 2bhsA1 ALA 245 HB3 0.23 0.02 0.07 -0.04 1.41 1.68 2bhsA1 VAL 246 H 0.07 0.37 -0.20 -0.55 8.24 7.92 2bhsA1 VAL 246 HA 0.02 0.05 0.27 -0.75 4.13 3.71 2bhsA1 VAL 246 HB 0.03 0.06 0.17 -0.04 2.12 2.33 2bhsA1 VAL 246 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 2bhsA1 VAL 246 HG23 0.05 0.01 0.02 -0.04 0.95 0.98 2bhsA1 ARG 247 H 0.02 0.58 0.04 -0.55 8.46 8.54 2bhsA1 ARG 247 HA -0.00 0.20 0.70 -0.75 4.34 4.48 2bhsA1 ARG 247 HB2 -0.00 0.01 0.01 -0.04 1.90 1.88 2bhsA1 ARG 247 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.75 2bhsA1 ARG 247 HG2 -0.00 0.04 -0.07 -0.04 1.67 1.59 2bhsA1 ARG 247 HG3 0.01 -0.00 0.01 -0.04 1.67 1.64 2bhsA1 ARG 247 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2bhsA1 ARG 247 HD3 -0.01 -0.06 -0.05 -0.04 3.22 3.07 2bhsA1 GLU 248 H 0.01 0.25 -0.05 -0.55 8.60 8.27 2bhsA1 GLU 248 HA -0.01 0.19 0.96 -0.75 4.29 4.68 2bhsA1 GLU 248 HB2 0.01 0.14 0.17 -0.04 2.09 2.37 2bhsA1 GLU 248 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 2bhsA1 GLU 248 HG2 -0.01 -0.03 -0.31 -0.04 2.34 1.95 2bhsA1 GLU 248 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 2bhsA1 GLY 249 H 0.02 0.26 -0.00 -0.55 8.43 8.16 2bhsA1 GLY 249 HA2 0.01 0.13 0.36 -0.51 4.01 4.00 2bhsA1 GLY 249 HA3 0.01 0.10 0.60 -0.51 4.01 4.21 2bhsA1 ILE 250 H 0.05 0.31 -0.24 -0.55 8.25 7.83 2bhsA1 ILE 250 HA 0.08 0.12 0.56 -0.75 4.18 4.19 2bhsA1 ILE 250 HB 0.04 -0.04 -0.03 -0.04 1.89 1.82 2bhsA1 ILE 250 HG12 0.02 0.13 -0.33 -0.04 1.49 1.27 2bhsA1 ILE 250 HG13 0.01 -0.02 -0.11 -0.04 1.21 1.06 2bhsA1 ILE 250 HG23 0.04 -0.04 -0.27 -0.04 0.93 0.62 2bhsA1 ILE 250 HD13 0.03 0.01 -0.14 -0.04 0.88 0.74 2bhsA1 PHE 251 H 0.18 0.27 0.08 -0.55 8.34 8.32 2bhsA1 PHE 251 HA 0.04 0.15 0.71 -0.75 4.62 4.77 2bhsA1 PHE 251 HB2 -0.04 0.13 -0.07 -0.04 3.15 3.13 2bhsA1 PHE 251 HB3 -0.02 0.03 0.21 -0.04 3.06 3.23 2bhsA1 PHE 251 HD2 -0.12 0.07 0.03 -0.04 7.28 7.23 2bhsA1 PHE 251 HE2 -0.85 0.02 -0.09 -0.04 7.38 6.42 2bhsA1 PHE 251 HZ -0.29 0.07 -0.26 -0.04 7.32 6.80 2bhsA1 CYS 252 H -0.01 0.34 0.14 -0.55 8.50 8.43 2bhsA1 CYS 252 HA -0.19 0.13 0.83 -0.75 4.58 4.60 2bhsA1 CYS 252 HB2 -0.08 -0.23 0.14 -0.04 2.97 2.75 2bhsA1 CYS 252 HB3 -0.03 0.06 -0.18 -0.04 2.97 2.78 2bhsA1 GLY 253 H -0.20 0.08 -0.00 -0.55 8.43 7.76 2bhsA1 GLY 253 HA2 -1.06 0.26 0.48 -0.51 4.01 3.18 2bhsA1 GLY 253 HA3 -0.89 -0.05 0.27 -0.51 4.01 2.83 2bhsA1 VAL 254 H -0.70 0.18 0.15 -0.55 8.24 7.32 2bhsA1 VAL 254 HA -0.24 0.24 0.25 -0.75 4.13 3.63 2bhsA1 VAL 254 HB -0.08 -0.10 0.10 -0.04 2.12 2.01 2bhsA1 VAL 254 HG13 -0.12 0.04 -0.08 -0.04 0.97 0.77 2bhsA1 VAL 254 HG23 -0.15 0.05 0.09 -0.04 0.95 0.89 2bhsA1 SER 255 H -0.09 0.05 -0.07 -0.55 8.46 7.80 2bhsA1 SER 255 HA -0.05 0.15 0.38 -0.75 4.49 4.21 2bhsA1 SER 255 HB2 -0.01 0.10 -0.01 -0.04 3.95 3.99 2bhsA1 SER 255 HB3 0.00 -0.08 0.06 -0.04 3.93 3.87 2bhsA1 SER 256 H -0.10 0.02 -0.38 -0.55 8.46 7.45 2bhsA1 SER 256 HA -0.04 0.18 0.51 -0.75 4.49 4.39 2bhsA1 SER 256 HB2 -0.09 0.26 0.03 -0.04 3.95 4.10 2bhsA1 SER 256 HB3 -0.04 0.13 0.07 -0.04 3.93 4.05 2bhsA1 GLY 257 H -0.12 0.41 -0.14 -0.55 8.43 8.05 2bhsA1 GLY 257 HA2 -0.06 0.08 0.32 -0.51 4.01 3.83 2bhsA1 GLY 257 HA3 -0.10 0.26 0.31 -0.51 4.01 3.97 2bhsA1 GLY 258 H -0.07 0.43 -0.27 -0.55 8.43 7.97 2bhsA1 GLY 258 HA2 -0.04 -0.00 0.34 -0.51 4.01 3.80 2bhsA1 GLY 258 HA3 -0.05 0.02 0.25 -0.51 4.01 3.72 2bhsA1 ALA 259 H -0.05 0.43 -0.10 -0.55 8.40 8.13 2bhsA1 ALA 259 HA -0.05 -0.01 0.24 -0.75 4.34 3.77 2bhsA1 ALA 259 HB3 -0.05 -0.02 0.11 -0.04 1.41 1.41 2bhsA1 VAL 260 H -0.04 0.54 -0.25 -0.55 8.24 7.94 2bhsA1 VAL 260 HA -0.02 0.07 0.45 -0.75 4.13 3.88 2bhsA1 VAL 260 HB -0.03 0.07 0.06 -0.04 2.12 2.18 2bhsA1 VAL 260 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.76 2bhsA1 VAL 260 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.82 2bhsA1 ALA 261 H -0.03 0.60 -0.11 -0.55 8.40 8.30 2bhsA1 ALA 261 HA -0.02 0.03 0.46 -0.75 4.34 4.05 2bhsA1 ALA 261 HB3 -0.02 0.03 0.05 -0.04 1.41 1.42 2bhsA1 GLY 262 H -0.03 0.63 -0.17 -0.55 8.43 8.33 2bhsA1 GLY 262 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 2bhsA1 GLY 262 HA3 -0.02 0.04 0.17 -0.51 4.01 3.68 2bhsA1 ALA 263 H -0.03 0.47 -0.31 -0.55 8.40 7.99 2bhsA1 ALA 263 HA -0.02 0.02 0.29 -0.75 4.34 3.87 2bhsA1 ALA 263 HB3 -0.01 0.02 0.01 -0.04 1.41 1.38 2bhsA1 LEU 264 H -0.02 0.54 -0.35 -0.55 8.37 7.99 2bhsA1 LEU 264 HA -0.02 0.05 0.42 -0.75 4.35 4.04 2bhsA1 LEU 264 HB2 -0.02 0.15 0.19 -0.04 1.64 1.92 2bhsA1 LEU 264 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 2bhsA1 LEU 264 HG -0.02 -0.06 0.00 -0.04 1.64 1.51 2bhsA1 LEU 264 HD13 -0.03 0.02 -0.15 -0.04 0.93 0.74 2bhsA1 LEU 264 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 2bhsA1 ARG 265 H -0.02 0.54 -0.04 -0.55 8.46 8.39 2bhsA1 ARG 265 HA -0.02 0.01 0.45 -0.75 4.34 4.02 2bhsA1 ARG 265 HB2 -0.01 0.10 0.15 -0.04 1.90 2.09 2bhsA1 ARG 265 HB3 -0.01 -0.01 -0.05 -0.04 1.80 1.69 2bhsA1 ARG 265 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.63 2bhsA1 ARG 265 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 2bhsA1 ARG 265 HD2 -0.00 -0.08 -0.02 -0.04 3.22 3.07 2bhsA1 ARG 265 HD3 -0.01 0.12 -0.14 -0.04 3.22 3.16 2bhsA1 VAL 266 H -0.04 0.43 -0.41 -0.55 8.24 7.68 2bhsA1 VAL 266 HA -0.07 0.03 0.38 -0.75 4.13 3.72 2bhsA1 VAL 266 HB -0.08 0.10 0.05 -0.04 2.12 2.15 2bhsA1 VAL 266 HG13 -0.36 -0.01 -0.18 -0.04 0.97 0.38 2bhsA1 VAL 266 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.81 2bhsA1 ALA 267 H -0.05 0.35 -0.25 -0.55 8.40 7.91 2bhsA1 ALA 267 HA -0.06 0.10 0.44 -0.75 4.34 4.07 2bhsA1 ALA 267 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.38 2bhsA1 LYS 268 H -0.03 0.60 -0.07 -0.55 8.42 8.37 2bhsA1 LYS 268 HA -0.01 0.01 0.38 -0.75 4.32 3.94 2bhsA1 LYS 268 HB2 -0.02 0.07 0.12 -0.04 1.87 2.00 2bhsA1 LYS 268 HB3 -0.01 -0.03 -0.04 -0.04 1.79 1.67 2bhsA1 LYS 268 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.41 2bhsA1 LYS 268 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.41 2bhsA1 LYS 268 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 2bhsA1 LYS 268 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 2bhsA1 LYS 268 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.87 2bhsA1 LYS 268 HE3 -0.01 -0.06 -0.16 -0.04 2.99 2.71 2bhsA1 ALA 269 H -0.03 0.29 -0.47 -0.55 8.40 7.64 2bhsA1 ALA 269 HA -0.01 0.09 0.57 -0.75 4.34 4.23 2bhsA1 ALA 269 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 2bhsA1 ASN 270 H -0.03 0.36 -0.51 -0.55 8.53 7.80 2bhsA1 ASN 270 HA 0.02 0.14 0.84 -0.75 4.76 5.01 2bhsA1 ASN 270 HB2 -0.12 0.05 0.09 -0.04 2.88 2.86 2bhsA1 ASN 270 HB3 0.05 -0.11 -0.02 -0.04 2.79 2.67 2bhsA1 ASN 270 HD21 -0.03 -0.09 -0.15 -0.04 7.03 6.72 2bhsA1 ASN 270 HD22 -0.15 0.46 -0.11 -0.04 7.74 7.90 2bhsA1 PRO 271 HA 0.01 0.12 0.49 -0.51 4.44 4.56 2bhsA1 PRO 271 HB2 0.03 -0.12 0.14 -0.04 2.28 2.29 2bhsA1 PRO 271 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 2bhsA1 PRO 271 HG2 0.02 -0.01 0.08 -0.04 2.03 2.07 2bhsA1 PRO 271 HG3 0.01 0.05 0.08 -0.04 2.03 2.14 2bhsA1 PRO 271 HD2 0.02 0.09 0.15 -0.04 3.68 3.90 2bhsA1 PRO 271 HD3 0.01 0.20 -0.15 -0.04 3.65 3.67 2bhsA1 ASP 272 H 0.04 0.07 -0.10 -0.55 8.40 7.87 2bhsA1 ASP 272 HA 0.04 0.26 0.62 -0.75 4.63 4.80 2bhsA1 ASP 272 HB2 0.04 -0.04 0.09 -0.04 2.71 2.75 2bhsA1 ASP 272 HB3 0.05 0.03 0.16 -0.04 2.70 2.90 2bhsA1 ALA 273 H 0.06 0.38 -0.54 -0.55 8.40 7.75 2bhsA1 ALA 273 HA 0.16 0.05 0.38 -0.75 4.34 4.17 2bhsA1 ALA 273 HB3 0.07 -0.01 -0.02 -0.04 1.41 1.41 2bhsA1 VAL 274 H 0.18 0.13 0.14 -0.55 8.24 8.15 2bhsA1 VAL 274 HA 0.22 0.21 0.74 -0.75 4.13 4.55 2bhsA1 VAL 274 HB 0.10 -0.03 0.25 -0.04 2.12 2.40 2bhsA1 VAL 274 HG13 0.09 -0.03 -0.15 -0.04 0.97 0.84 2bhsA1 VAL 274 HG23 0.10 0.03 -0.08 -0.04 0.95 0.96 2bhsA1 VAL 275 H 0.18 0.61 0.11 -0.55 8.24 8.58 2bhsA1 VAL 275 HA 0.22 0.14 0.78 -0.75 4.13 4.50 2bhsA1 VAL 275 HB 0.09 -0.07 0.10 -0.04 2.12 2.20 2bhsA1 VAL 275 HG13 0.06 -0.02 -0.21 -0.04 0.97 0.76 2bhsA1 VAL 275 HG23 0.00 0.04 -0.11 -0.04 0.95 0.85 2bhsA1 VAL 276 H 0.21 0.62 0.34 -0.55 8.24 8.86 2bhsA1 VAL 276 HA 0.24 0.21 0.97 -0.75 4.13 4.79 2bhsA1 VAL 276 HB 0.34 0.03 0.21 -0.04 2.12 2.66 2bhsA1 VAL 276 HG13 0.27 -0.04 -0.22 -0.04 0.97 0.94 2bhsA1 VAL 276 HG23 0.12 0.01 -0.15 -0.04 0.95 0.90 2bhsA1 ALA 277 H 0.11 0.79 0.31 -0.55 8.40 9.07 2bhsA1 ALA 277 HA -0.14 0.28 1.08 -0.75 4.34 4.80 2bhsA1 ALA 277 HB3 -0.02 -0.02 -0.10 -0.04 1.41 1.23 2bhsA1 ILE 278 H -0.13 0.37 0.30 -0.55 8.25 8.24 2bhsA1 ILE 278 HA 0.06 0.16 0.82 -0.75 4.18 4.47 2bhsA1 ILE 278 HB -0.04 -0.11 0.23 -0.04 1.89 1.93 2bhsA1 ILE 278 HG12 -0.05 0.14 -0.04 -0.04 1.49 1.50 2bhsA1 ILE 278 HG13 0.15 -0.09 -0.02 -0.04 1.21 1.21 2bhsA1 ILE 278 HG23 0.04 -0.04 -0.16 -0.04 0.93 0.73 2bhsA1 ILE 278 HD13 0.27 0.02 -0.06 -0.04 0.88 1.07 2bhsA1 ILE 279 H 0.04 0.72 0.29 -0.55 8.25 8.75 2bhsA1 ILE 279 HA -0.00 0.00 0.81 -0.75 4.18 4.23 2bhsA1 ILE 279 HB 0.03 0.03 0.08 -0.04 1.89 1.99 2bhsA1 ILE 279 HG12 0.04 0.03 -0.21 -0.04 1.49 1.30 2bhsA1 ILE 279 HG13 0.03 0.08 -0.19 -0.04 1.21 1.09 2bhsA1 ILE 279 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.74 2bhsA1 ILE 279 HD13 -0.00 0.02 -0.18 -0.04 0.88 0.67 2bhsA1 CYS 280 H -0.00 0.05 0.11 -0.55 8.50 8.11 2bhsA1 CYS 280 HA 0.03 0.11 0.12 -0.75 4.58 4.09 2bhsA1 CYS 280 HB2 0.03 -0.09 0.08 -0.04 2.97 2.95 2bhsA1 CYS 280 HB3 0.04 -0.05 0.03 -0.04 2.97 2.95 2bhsA1 ASP 281 H 0.01 0.02 0.09 -0.55 8.40 7.98 2bhsA1 ASP 281 HA 0.04 0.24 0.58 -0.75 4.63 4.74 2bhsA1 ASP 281 HB2 0.09 0.24 0.34 -0.04 2.71 3.34 2bhsA1 ASP 281 HB3 0.08 -0.05 0.09 -0.04 2.70 2.77 2bhsA1 ARG 282 H 0.03 0.41 0.30 -0.55 8.46 8.65 2bhsA1 ARG 282 HA -0.09 0.35 1.02 -0.75 4.34 4.86 2bhsA1 ARG 282 HB2 0.03 0.04 0.19 -0.04 1.90 2.11 2bhsA1 ARG 282 HB3 -0.02 -0.10 0.13 -0.04 1.80 1.78 2bhsA1 ARG 282 HG2 0.05 0.11 0.11 -0.04 1.67 1.90 2bhsA1 ARG 282 HG3 0.03 -0.15 -0.00 -0.04 1.67 1.50 2bhsA1 ARG 282 HD2 0.05 0.08 0.07 -0.04 3.22 3.38 2bhsA1 ARG 282 HD3 0.08 -0.03 0.04 -0.04 3.22 3.27 2bhsA1 GLY 283 H -0.80 0.56 -0.13 -0.55 8.43 7.52 2bhsA1 GLY 283 HA2 -0.25 -0.01 0.01 -0.51 4.01 3.24 2bhsA1 GLY 283 HA3 -1.60 0.15 0.05 -0.51 4.01 2.10 2bhsA1 ASP 284 H -0.08 0.13 -0.41 -0.55 8.40 7.50 2bhsA1 ASP 284 HA 0.26 0.10 0.13 -0.75 4.63 4.37 2bhsA1 ASP 284 HB2 0.07 -0.02 0.06 -0.04 2.71 2.79 2bhsA1 ASP 284 HB3 0.09 0.07 -0.04 -0.04 2.70 2.78 2bhsA1 ARG 285 H 0.06 0.16 -0.18 -0.55 8.46 7.95 2bhsA1 ARG 285 HA -0.01 0.15 0.45 -0.75 4.34 4.18 2bhsA1 ARG 285 HB2 -0.14 -0.02 0.00 -0.04 1.90 1.70 2bhsA1 ARG 285 HB3 -0.14 -0.02 0.09 -0.04 1.80 1.68 2bhsA1 ARG 285 HG2 -0.01 0.07 -0.01 -0.04 1.67 1.67 2bhsA1 ARG 285 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.62 2bhsA1 ARG 285 HD2 -0.03 -0.03 -0.00 -0.04 3.22 3.11 2bhsA1 ARG 285 HD3 0.01 0.10 -0.00 -0.04 3.22 3.29 2bhsA1 TYR 286 H 0.25 0.50 -0.47 -0.55 8.29 8.02 2bhsA1 TYR 286 HA 0.05 0.11 0.82 -0.75 4.56 4.78 2bhsA1 TYR 286 HB2 0.18 0.27 0.05 -0.04 3.06 3.53 2bhsA1 TYR 286 HB3 0.14 -0.06 0.06 -0.04 2.98 3.08 2bhsA1 TYR 286 HD2 -0.02 0.10 -0.02 -0.04 7.15 7.16 2bhsA1 TYR 286 HE2 -0.03 0.05 0.00 -0.04 6.85 6.83 2bhsA1 LEU 287 H 0.17 0.47 -0.11 -0.55 8.37 8.35 2bhsA1 LEU 287 HA 0.28 0.00 0.18 -0.75 4.35 4.06 2bhsA1 LEU 287 HB2 0.10 0.12 0.16 -0.04 1.64 1.99 2bhsA1 LEU 287 HB3 0.08 0.03 -0.01 -0.04 1.64 1.71 2bhsA1 LEU 287 HG 0.23 0.02 -0.01 -0.04 1.64 1.84 2bhsA1 LEU 287 HD13 0.05 0.02 0.00 -0.04 0.93 0.96 2bhsA1 LEU 287 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 2bhsA1 SER 288 H 0.07 0.12 -0.23 -0.55 8.46 7.88 2bhsA1 SER 288 HA 0.05 0.16 0.38 -0.75 4.49 4.33 2bhsA1 SER 288 HB2 0.02 0.03 0.09 -0.04 3.95 4.06 2bhsA1 SER 288 HB3 0.03 0.03 0.06 -0.04 3.93 4.01 2bhsA1 THR 289 H 0.08 0.24 -0.32 -0.55 8.28 7.74 2bhsA1 THR 289 HA 0.03 0.12 0.65 -0.75 4.39 4.44 2bhsA1 THR 289 HB 0.04 0.00 0.18 -0.04 4.32 4.50 2bhsA1 THR 289 HG23 0.01 -0.02 0.06 -0.04 1.22 1.23 2bhsA1 GLY 290 H 0.11 0.39 -0.34 -0.55 8.43 8.04 2bhsA1 GLY 290 HA2 0.09 0.14 0.30 -0.51 4.01 4.03 2bhsA1 GLY 290 HA3 0.05 0.10 0.26 -0.51 4.01 3.91 2bhsA1 VAL 291 H 0.09 0.07 -0.40 -0.55 8.24 7.45 2bhsA1 VAL 291 HA -0.04 0.10 0.19 -0.75 4.13 3.63 2bhsA1 VAL 291 HB -0.11 -0.04 -0.02 -0.04 2.12 1.91 2bhsA1 VAL 291 HG13 -0.17 -0.01 0.10 -0.04 0.97 0.84 2bhsA1 VAL 291 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.91 2bhsA1 PHE 292 H 0.26 0.08 -0.54 -0.55 8.34 7.59 2bhsA1 PHE 292 HA 0.04 0.09 0.83 -0.75 4.62 4.82 2bhsA1 PHE 292 HB2 0.09 0.00 0.07 -0.04 3.15 3.27 2bhsA1 PHE 292 HB3 0.07 0.05 -0.01 -0.04 3.06 3.12 2bhsA1 PHE 292 HD2 0.11 0.00 -0.09 -0.04 7.28 7.27 2bhsA1 PHE 292 HE2 0.07 -0.01 -0.07 -0.04 7.38 7.33 2bhsA1 PHE 292 HZ -0.13 0.15 0.01 -0.04 7.32 7.32 2bhsA1 GLY 293 H 0.07 0.11 -0.02 -0.55 8.43 8.04 2bhsA1 GLY 293 HA2 0.06 0.04 0.19 -0.51 4.01 3.78 2bhsA1 GLY 293 HA3 0.06 0.24 0.38 -0.51 4.01 4.17