============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 12 1.000 22.319 45.867 -17.377 -99.200 -91.000 PHE 15 1.000 27.861 46.107 -15.891 -99.200 -91.000 HIS 26 0.900 9.027 47.800 -34.941 -99.200 -91.000 PHE 27 1.000 9.839 40.233 -36.406 -99.200 -91.000 PHE 35 1.000 8.934 47.381 -30.079 -99.200 -91.000 HIS 36 0.900 12.645 37.752 -32.754 -99.200 -91.000 PHE 55 1.000 12.524 36.527 -7.948 -99.200 -91.000 HIS 70 0.900 21.596 33.537 -10.223 -99.200 -91.000 PHE 77 1.000 15.473 40.077 -10.909 -99.200 -91.000 PHE 85 1.000 14.115 47.150 -11.994 -99.200 -91.000 PHE 104 1.000 23.929 50.515 -15.241 -99.200 -91.000 TYR 114 0.840 20.781 41.509 -13.216 -99.200 -91.000 HIS 115 0.900 24.778 39.392 -21.435 -99.200 -91.000 TRP 119 1.040 30.689 38.627 -9.681 -99.200 -91.000 TRP6 119 1.020 30.429 37.168 -7.838 -99.200 -91.000 HIS 120 0.900 23.149 39.001 -10.880 -99.200 -91.000 HIS 121 0.900 21.973 44.091 -3.088 -99.200 -91.000 PHE 132 1.000 11.010 44.121 -9.583 -99.200 -91.000 HIS 147 0.900 33.561 38.866 -3.003 -99.200 -91.000 TYR 148 0.840 28.131 37.605 2.180 -99.200 -91.000 PHE 149 1.000 31.850 43.952 -3.043 -99.200 -91.000 HIS 159 0.900 19.929 61.748 -2.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdrA1 ARG 2 HA -0.05 -0.13 0.18 -0.75 4.34 3.59 2bdrA1 ARG 2 HB2 -0.05 -0.06 0.03 -0.04 1.90 1.78 2bdrA1 ARG 2 HB3 -0.07 -0.03 0.01 -0.04 1.80 1.67 2bdrA1 ARG 2 HG2 -0.10 0.02 -0.17 -0.04 1.67 1.38 2bdrA1 ARG 2 HG3 -0.07 0.10 -0.50 -0.04 1.67 1.16 2bdrA1 ARG 2 HD2 -0.06 -0.00 -0.06 -0.04 3.22 3.06 2bdrA1 ARG 2 HD3 -0.07 -0.09 -0.05 -0.04 3.22 2.98 2bdrA1 THR 3 H -0.04 0.05 0.10 -0.55 8.28 7.84 2bdrA1 THR 3 HA -0.06 0.11 0.81 -0.75 4.39 4.50 2bdrA1 THR 3 HB -0.03 -0.06 0.14 -0.04 4.32 4.33 2bdrA1 THR 3 HG23 -0.04 0.05 -0.06 -0.04 1.22 1.13 2bdrA1 LEU 4 H -0.08 0.71 0.30 -0.55 8.37 8.75 2bdrA1 LEU 4 HA -0.09 0.17 0.36 -0.75 4.35 4.04 2bdrA1 LEU 4 HB2 -0.10 -0.05 0.08 -0.04 1.64 1.53 2bdrA1 LEU 4 HB3 -0.12 -0.05 0.02 -0.04 1.64 1.45 2bdrA1 LEU 4 HG -0.10 0.04 -0.09 -0.04 1.64 1.46 2bdrA1 LEU 4 HD13 -0.10 -0.02 -0.21 -0.04 0.93 0.56 2bdrA1 LEU 4 HD23 -0.11 0.02 -0.20 -0.04 0.89 0.56 2bdrA1 ILE 6 HA -0.12 -0.05 0.10 -0.75 4.18 3.35 2bdrA1 ILE 6 HB -0.05 -0.03 0.11 -0.04 1.89 1.87 2bdrA1 ILE 6 HG12 -0.09 -0.02 -0.24 -0.04 1.49 1.10 2bdrA1 ILE 6 HG13 -0.09 0.12 -0.21 -0.04 1.21 1.00 2bdrA1 ILE 6 HG23 -0.05 -0.02 -0.32 -0.04 0.93 0.50 2bdrA1 ILE 6 HD13 -0.09 -0.02 -0.14 -0.04 0.88 0.59 2bdrA1 GLU 7 H -0.20 0.58 0.26 -0.55 8.60 8.69 2bdrA1 GLU 7 HA -0.03 0.18 0.84 -0.75 4.29 4.52 2bdrA1 GLU 7 HB2 -0.14 -0.05 0.06 -0.04 2.09 1.91 2bdrA1 GLU 7 HB3 0.01 -0.02 0.10 -0.04 1.99 2.04 2bdrA1 GLU 7 HG2 -0.10 -0.00 0.01 -0.04 2.34 2.20 2bdrA1 GLU 7 HG3 -0.27 0.09 0.18 -0.04 2.34 2.31 2bdrA1 PRO 8 HA 0.02 0.11 0.54 -0.51 4.44 4.60 2bdrA1 PRO 8 HB2 0.04 -0.04 0.03 -0.04 2.28 2.27 2bdrA1 PRO 8 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2bdrA1 PRO 8 HG2 0.02 -0.00 0.09 -0.04 2.03 2.10 2bdrA1 PRO 8 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 2bdrA1 PRO 8 HD2 0.04 0.04 0.23 -0.04 3.68 3.95 2bdrA1 PRO 8 HD3 0.01 0.25 0.29 -0.04 3.65 4.16 2bdrA1 LEU 9 H -0.01 0.48 0.27 -0.55 8.37 8.56 2bdrA1 LEU 9 HA 0.02 0.07 0.45 -0.75 4.35 4.14 2bdrA1 LEU 9 HB2 -0.18 -0.00 -0.19 -0.04 1.64 1.22 2bdrA1 LEU 9 HB3 -0.16 -0.09 0.09 -0.04 1.64 1.44 2bdrA1 LEU 9 HG -0.32 -0.04 -0.34 -0.04 1.64 0.90 2bdrA1 LEU 9 HD13 -0.95 0.01 -0.14 -0.04 0.93 -0.20 2bdrA1 LEU 9 HD23 -0.39 -0.01 -0.19 -0.04 0.89 0.27 2bdrA1 THR 10 H -0.06 0.27 0.18 -0.55 8.28 8.11 2bdrA1 THR 10 HA -0.04 0.19 0.66 -0.75 4.39 4.45 2bdrA1 THR 10 HB 0.02 -0.06 0.11 -0.04 4.32 4.36 2bdrA1 THR 10 HG23 0.03 0.09 -0.29 -0.04 1.22 1.01 2bdrA1 LYS 11 H -0.01 0.23 0.13 -0.55 8.42 8.22 2bdrA1 LYS 11 HA 0.03 0.09 0.41 -0.75 4.32 4.10 2bdrA1 LYS 11 HB2 0.02 -0.04 0.15 -0.04 1.87 1.96 2bdrA1 LYS 11 HB3 0.03 0.08 0.07 -0.04 1.79 1.93 2bdrA1 LYS 11 HG2 -0.00 -0.01 0.10 -0.04 1.46 1.51 2bdrA1 LYS 11 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.48 2bdrA1 LYS 11 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 2bdrA1 LYS 11 HD3 0.03 0.01 0.07 -0.04 1.68 1.75 2bdrA1 LYS 11 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 2bdrA1 LYS 11 HE3 0.00 0.08 0.03 -0.04 2.99 3.06 2bdrA1 GLU 12 H 0.03 0.08 -0.07 -0.55 8.60 8.10 2bdrA1 GLU 12 HA 0.04 0.13 0.43 -0.75 4.29 4.13 2bdrA1 GLU 12 HB2 0.04 0.06 0.03 -0.04 2.09 2.18 2bdrA1 GLU 12 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 2bdrA1 GLU 12 HG2 0.06 -0.05 -0.02 -0.04 2.34 2.29 2bdrA1 GLU 12 HG3 0.04 0.06 -0.02 -0.04 2.34 2.38 2bdrA1 ALA 13 H 0.09 0.02 -0.27 -0.55 8.40 7.70 2bdrA1 ALA 13 HA 0.15 0.13 0.52 -0.75 4.34 4.39 2bdrA1 ALA 13 HB3 0.28 0.01 0.06 -0.04 1.41 1.71 2bdrA1 PHE 14 H 0.12 0.39 -0.21 -0.55 8.34 8.09 2bdrA1 PHE 14 HA 0.07 0.14 0.60 -0.75 4.62 4.67 2bdrA1 PHE 14 HB2 -0.48 -0.06 -0.01 -0.04 3.15 2.56 2bdrA1 PHE 14 HB3 -0.18 0.06 -0.09 -0.04 3.06 2.82 2bdrA1 PHE 14 HD2 -0.67 0.04 -0.38 -0.04 7.28 6.22 2bdrA1 PHE 14 HE2 -0.13 0.03 -0.25 -0.04 7.38 6.99 2bdrA1 PHE 14 HZ -0.12 0.03 -0.24 -0.04 7.32 6.95 2bdrA1 ALA 15 H 0.03 0.25 -0.29 -0.55 8.40 7.84 2bdrA1 ALA 15 HA -0.04 0.19 0.42 -0.75 4.34 4.15 2bdrA1 ALA 15 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 2bdrA1 GLN 16 H -0.33 0.16 -0.30 -0.55 8.47 7.45 2bdrA1 GLN 16 HA -0.24 0.05 0.46 -0.75 4.36 3.88 2bdrA1 GLN 16 HB2 -0.33 -0.03 0.07 -0.04 2.15 1.83 2bdrA1 GLN 16 HB3 -1.02 0.06 0.01 -0.04 2.02 1.03 2bdrA1 GLN 16 HG2 -0.60 0.00 -0.06 -0.04 2.40 1.69 2bdrA1 GLN 16 HG3 -0.25 -0.03 0.12 -0.04 2.39 2.19 2bdrA1 GLN 16 HE21 -0.05 -0.01 0.03 -0.04 6.97 6.90 2bdrA1 GLN 16 HE22 -0.08 -0.03 0.04 -0.04 7.69 7.58 2bdrA1 PHE 17 H -0.64 0.56 -0.23 -0.55 8.34 7.48 2bdrA1 PHE 17 HA -0.20 0.14 0.86 -0.75 4.62 4.66 2bdrA1 PHE 17 HB2 -1.72 0.05 -0.01 -0.04 3.15 1.42 2bdrA1 PHE 17 HB3 -0.36 -0.03 0.00 -0.04 3.06 2.63 2bdrA1 PHE 17 HD2 -0.18 0.04 -0.14 -0.04 7.28 6.96 2bdrA1 PHE 17 HE2 0.20 0.03 -0.17 -0.04 7.38 7.40 2bdrA1 PHE 17 HZ 0.10 0.09 -0.06 -0.04 7.32 7.40 2bdrA1 GLY 18 H -0.56 0.46 0.06 -0.55 8.43 7.85 2bdrA1 GLY 18 HA2 -1.90 -0.05 0.35 -0.51 4.01 1.90 2bdrA1 GLY 18 HA3 -0.34 0.31 0.78 -0.51 4.01 4.26 2bdrA1 ASP 19 H 0.03 0.39 0.32 -0.55 8.40 8.59 2bdrA1 ASP 19 HA 0.10 0.20 1.00 -0.75 4.63 5.17 2bdrA1 ASP 19 HB2 0.06 -0.08 -0.02 -0.04 2.71 2.63 2bdrA1 ASP 19 HB3 0.07 0.17 0.15 -0.04 2.70 3.05 2bdrA1 VAL 20 H 0.03 0.20 0.15 -0.55 8.24 8.07 2bdrA1 VAL 20 HA -0.16 0.25 0.90 -0.75 4.13 4.37 2bdrA1 VAL 20 HB -0.05 -0.05 0.07 -0.04 2.12 2.05 2bdrA1 VAL 20 HG13 -0.14 0.01 -0.24 -0.04 0.97 0.56 2bdrA1 VAL 20 HG23 -0.19 -0.01 -0.35 -0.04 0.95 0.35 2bdrA1 ILE 21 H -0.07 0.60 -0.02 -0.55 8.25 8.21 2bdrA1 ILE 21 HA -0.03 0.15 0.64 -0.75 4.18 4.19 2bdrA1 ILE 21 HB -0.02 -0.13 0.07 -0.04 1.89 1.76 2bdrA1 ILE 21 HG12 -0.01 0.02 -0.36 -0.04 1.49 1.10 2bdrA1 ILE 21 HG13 -0.02 0.01 -0.47 -0.04 1.21 0.69 2bdrA1 ILE 21 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.73 2bdrA1 ILE 21 HD13 -0.01 -0.00 -0.29 -0.04 0.88 0.54 2bdrA1 GLU 22 H -0.06 0.45 0.20 -0.55 8.60 8.64 2bdrA1 GLU 22 HA -0.11 0.20 0.69 -0.75 4.29 4.31 2bdrA1 GLU 22 HB2 -0.10 -0.08 0.11 -0.04 2.09 1.98 2bdrA1 GLU 22 HB3 -0.08 -0.02 -0.28 -0.04 1.99 1.57 2bdrA1 GLU 22 HG2 -0.06 0.05 -0.16 -0.04 2.34 2.13 2bdrA1 GLU 22 HG3 -0.09 0.08 -0.43 -0.04 2.34 1.85 2bdrA1 THR 23 H -0.26 0.13 0.20 -0.55 8.28 7.80 2bdrA1 THR 23 HA -0.85 0.22 0.75 -0.75 4.39 3.76 2bdrA1 THR 23 HB -1.42 0.04 0.04 -0.04 4.32 2.94 2bdrA1 THR 23 HG23 -0.65 0.01 0.00 -0.04 1.22 0.54 2bdrA1 ASP 24 H -0.18 0.01 0.08 -0.55 8.40 7.75 2bdrA1 ASP 24 HA -0.07 0.03 0.43 -0.75 4.63 4.26 2bdrA1 ASP 24 HB2 -0.08 -0.03 0.12 -0.04 2.71 2.69 2bdrA1 ASP 24 HB3 -0.04 0.04 -0.03 -0.04 2.70 2.64 2bdrA1 GLY 25 H 0.01 0.13 0.21 -0.55 8.43 8.24 2bdrA1 GLY 25 HA2 0.04 -0.01 0.35 -0.51 4.01 3.88 2bdrA1 GLY 25 HA3 0.02 0.01 0.43 -0.51 4.01 3.96 2bdrA1 SER 26 H 0.05 0.44 -0.43 -0.55 8.46 7.97 2bdrA1 SER 26 HA 0.11 0.08 0.80 -0.75 4.49 4.72 2bdrA1 SER 26 HB2 0.11 0.04 0.10 -0.04 3.95 4.16 2bdrA1 SER 26 HB3 0.19 0.02 0.07 -0.04 3.93 4.17 2bdrA1 ASP 27 H 0.15 0.10 0.17 -0.55 8.40 8.27 2bdrA1 ASP 27 HA 0.18 0.07 0.54 -0.75 4.63 4.67 2bdrA1 ASP 27 HB2 0.13 0.02 0.10 -0.04 2.71 2.92 2bdrA1 ASP 27 HB3 0.10 0.01 0.07 -0.04 2.70 2.84 2bdrA1 HIS 28 H -0.00 0.25 0.26 -0.55 8.41 8.37 2bdrA1 HIS 28 HA -0.21 0.07 0.69 -0.75 4.63 4.43 2bdrA1 HIS 28 HB2 -0.82 0.20 -0.30 -0.04 3.26 2.30 2bdrA1 HIS 28 HB3 -0.90 0.02 -0.40 -0.04 3.20 1.88 2bdrA1 HIS 28 HD2 -0.38 0.21 -0.30 -0.04 6.97 6.45 2bdrA1 HIS 28 HE1 -0.04 -0.05 -0.06 -0.04 7.75 7.55 2bdrA1 PHE 29 H -0.66 0.65 0.24 -0.55 8.34 8.02 2bdrA1 PHE 29 HA -0.36 0.14 0.59 -0.75 4.62 4.23 2bdrA1 PHE 29 HB2 -0.13 -0.01 0.13 -0.04 3.15 3.09 2bdrA1 PHE 29 HB3 -0.16 0.02 -0.04 -0.04 3.06 2.84 2bdrA1 PHE 29 HD2 -0.09 0.02 -0.09 -0.04 7.28 7.07 2bdrA1 PHE 29 HE2 -0.25 -0.04 -0.05 -0.04 7.38 7.00 2bdrA1 PHE 29 HZ -0.42 -0.05 -0.03 -0.04 7.32 6.77 2bdrA1 ILE 31 HA 0.08 -0.10 0.23 -0.75 4.18 3.63 2bdrA1 ILE 31 HB 0.06 -0.15 0.07 -0.04 1.89 1.83 2bdrA1 ILE 31 HG12 -0.04 0.25 -0.12 -0.04 1.49 1.54 2bdrA1 ILE 31 HG13 0.01 -0.08 -0.33 -0.04 1.21 0.77 2bdrA1 ILE 31 HG23 0.17 0.03 -0.29 -0.04 0.93 0.80 2bdrA1 ILE 31 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 2bdrA1 ASN 32 H 0.03 0.12 0.11 -0.55 8.53 8.25 2bdrA1 ASN 32 HA 0.02 0.02 0.35 -0.75 4.76 4.40 2bdrA1 ASN 32 HB2 0.01 0.10 0.01 -0.04 2.88 2.96 2bdrA1 ASN 32 HB3 0.01 0.02 0.16 -0.04 2.79 2.93 2bdrA1 ASN 32 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 2bdrA1 ASN 32 HD22 0.01 0.03 -0.14 -0.04 7.74 7.60 2bdrA1 ASN 33 H 0.02 0.06 -0.08 -0.55 8.53 7.98 2bdrA1 ASN 33 HA 0.01 0.01 0.27 -0.75 4.76 4.29 2bdrA1 ASN 33 HB2 0.01 0.17 -0.10 -0.04 2.88 2.92 2bdrA1 ASN 33 HB3 0.01 0.02 0.19 -0.04 2.79 2.96 2bdrA1 ASN 33 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 2bdrA1 ASN 33 HD22 0.01 0.06 -0.12 -0.04 7.74 7.65 2bdrA1 GLY 34 H 0.02 0.23 -0.50 -0.55 8.43 7.64 2bdrA1 GLY 34 HA2 0.02 0.08 0.26 -0.51 4.01 3.85 2bdrA1 GLY 34 HA3 0.01 0.05 0.55 -0.51 4.01 4.11 2bdrA1 SER 35 H 0.01 0.41 -0.15 -0.55 8.46 8.18 2bdrA1 SER 35 HA 0.01 0.12 0.72 -0.75 4.49 4.59 2bdrA1 SER 35 HB2 0.01 0.08 0.10 -0.04 3.95 4.10 2bdrA1 SER 35 HB3 0.01 -0.09 0.09 -0.04 3.93 3.90 2bdrA1 THR 36 H 0.01 0.43 -0.10 -0.55 8.28 8.07 2bdrA1 THR 36 HA -0.00 0.21 0.76 -0.75 4.39 4.60 2bdrA1 THR 36 HB -0.00 0.00 -0.12 -0.04 4.32 4.16 2bdrA1 THR 36 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.18 2bdrA1 ARG 38 HA -0.15 -0.12 0.26 -0.75 4.34 3.57 2bdrA1 ARG 38 HB2 -0.24 -0.02 -0.06 -0.04 1.90 1.54 2bdrA1 ARG 38 HB3 -0.97 0.04 0.16 -0.04 1.80 0.99 2bdrA1 ARG 38 HG2 -0.41 -0.10 -0.25 -0.04 1.67 0.87 2bdrA1 ARG 38 HG3 -0.09 0.02 -0.23 -0.04 1.67 1.33 2bdrA1 ARG 38 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 2bdrA1 ARG 38 HD3 -0.02 -0.00 -0.06 -0.04 3.22 3.10 2bdrA1 PHE 39 H 0.11 0.11 0.05 -0.55 8.34 8.05 2bdrA1 PHE 39 HA 0.03 0.34 0.79 -0.75 4.62 5.02 2bdrA1 PHE 39 HB2 -0.03 -0.11 0.19 -0.04 3.15 3.16 2bdrA1 PHE 39 HB3 -0.01 0.08 0.10 -0.04 3.06 3.18 2bdrA1 PHE 39 HD2 -0.03 0.04 -0.07 -0.04 7.28 7.17 2bdrA1 PHE 39 HE2 -0.14 0.04 -0.03 -0.04 7.38 7.21 2bdrA1 PHE 39 HZ -0.28 -0.05 -0.06 -0.04 7.32 6.90 2bdrA1 HIS 40 H 0.02 0.33 0.04 -0.55 8.41 8.25 2bdrA1 HIS 40 HA 0.01 -0.05 0.39 -0.75 4.63 4.22 2bdrA1 HIS 40 HB2 -0.16 0.07 0.00 -0.04 3.26 3.13 2bdrA1 HIS 40 HB3 0.17 0.02 0.00 -0.04 3.20 3.35 2bdrA1 HIS 40 HD2 0.17 0.01 -0.16 -0.04 6.97 6.95 2bdrA1 HIS 40 HE1 0.12 -0.01 -0.02 -0.04 7.75 7.79 2bdrA1 LYS 41 H -0.36 0.09 0.12 -0.55 8.42 7.71 2bdrA1 LYS 41 HA -0.18 0.02 0.35 -0.75 4.32 3.75 2bdrA1 LYS 41 HB2 -0.76 -0.06 -0.09 -0.04 1.87 0.92 2bdrA1 LYS 41 HB3 -0.13 0.12 -0.07 -0.04 1.79 1.67 2bdrA1 LYS 41 HG2 -0.05 0.00 -0.11 -0.04 1.46 1.26 2bdrA1 LYS 41 HG3 -0.12 0.02 -0.04 -0.04 1.46 1.28 2bdrA1 LYS 41 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 2bdrA1 LYS 41 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 2bdrA1 LYS 41 HE2 -0.00 0.00 -0.09 -0.04 2.99 2.86 2bdrA1 LYS 41 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.87 2bdrA1 LEU 42 H -0.02 0.10 -0.10 -0.55 8.37 7.81 2bdrA1 LEU 42 HA 0.03 0.14 0.42 -0.75 4.35 4.19 2bdrA1 LEU 42 HB2 0.01 -0.08 -0.01 -0.04 1.64 1.52 2bdrA1 LEU 42 HB3 0.01 0.02 0.06 -0.04 1.64 1.69 2bdrA1 LEU 42 HG 0.07 0.13 -0.17 -0.04 1.64 1.63 2bdrA1 LEU 42 HD13 0.01 -0.07 -0.02 -0.04 0.93 0.80 2bdrA1 LEU 42 HD23 0.08 0.02 0.02 -0.04 0.89 0.96 2bdrA1 ALA 43 H -0.01 0.13 -0.24 -0.55 8.40 7.73 2bdrA1 ALA 43 HA 0.05 0.15 0.44 -0.75 4.34 4.22 2bdrA1 ALA 43 HB3 0.03 0.01 -0.22 -0.04 1.41 1.19 2bdrA1 THR 44 H 0.05 0.26 0.04 -0.55 8.28 8.07 2bdrA1 THR 44 HA -0.00 0.14 0.84 -0.75 4.39 4.62 2bdrA1 THR 44 HB 0.00 -0.00 -0.01 -0.04 4.32 4.27 2bdrA1 THR 44 HG23 -0.00 0.03 -0.16 -0.04 1.22 1.04 2bdrA1 VAL 45 H 0.00 0.15 0.04 -0.55 8.24 7.88 2bdrA1 VAL 45 HA 0.03 0.07 0.52 -0.75 4.13 3.99 2bdrA1 VAL 45 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 2bdrA1 VAL 45 HG13 0.00 0.01 -0.28 -0.04 0.97 0.66 2bdrA1 VAL 45 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.80 2bdrA1 GLU 46 H 0.03 0.11 0.19 -0.55 8.60 8.39 2bdrA1 GLU 46 HA -0.00 0.21 0.94 -0.75 4.29 4.69 2bdrA1 GLU 46 HB2 -0.01 0.08 -0.01 -0.04 2.09 2.11 2bdrA1 GLU 46 HB3 -0.01 0.04 -0.07 -0.04 1.99 1.90 2bdrA1 GLU 46 HG2 0.05 -0.05 0.16 -0.04 2.34 2.46 2bdrA1 GLU 46 HG3 0.02 -0.01 -0.12 -0.04 2.34 2.19 2bdrA1 THR 47 H -0.00 0.26 0.11 -0.55 8.28 8.10 2bdrA1 THR 47 HA 0.00 0.29 0.97 -0.75 4.39 4.90 2bdrA1 THR 47 HB -0.00 -0.08 0.06 -0.04 4.32 4.26 2bdrA1 THR 47 HG23 -0.00 -0.00 -0.38 -0.04 1.22 0.79 2bdrA1 ALA 48 H -0.00 0.36 0.24 -0.55 8.40 8.46 2bdrA1 ALA 48 HA -0.00 0.08 0.45 -0.75 4.34 4.12 2bdrA1 ALA 48 HB3 -0.00 -0.02 0.13 -0.04 1.41 1.48 2bdrA1 GLU 49 H -0.00 0.11 0.00 -0.55 8.60 8.17 2bdrA1 GLU 49 HA -0.00 0.29 0.88 -0.75 4.29 4.70 2bdrA1 GLU 49 HB2 -0.00 -0.08 0.05 -0.04 2.09 2.02 2bdrA1 GLU 49 HB3 -0.00 -0.02 0.10 -0.04 1.99 2.02 2bdrA1 GLU 49 HG2 -0.00 -0.07 -0.36 -0.04 2.34 1.87 2bdrA1 GLU 49 HG3 -0.00 -0.02 -0.05 -0.04 2.34 2.22 2bdrA1 PRO 50 HA -0.00 0.15 0.44 -0.51 4.44 4.52 2bdrA1 PRO 50 HB2 -0.00 0.04 0.03 -0.04 2.28 2.31 2bdrA1 PRO 50 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 2bdrA1 PRO 50 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.04 2bdrA1 PRO 50 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2bdrA1 PRO 50 HD2 -0.00 0.07 0.25 -0.04 3.68 3.95 2bdrA1 PRO 50 HD3 -0.00 0.20 0.17 -0.04 3.65 3.97 2bdrA1 GLU 51 H -0.00 0.00 -0.31 -0.55 8.60 7.75 2bdrA1 GLU 51 HA -0.00 0.08 0.40 -0.75 4.29 4.02 2bdrA1 GLU 51 HB2 -0.00 -0.03 -0.04 -0.04 2.09 1.98 2bdrA1 GLU 51 HB3 -0.00 0.01 0.06 -0.04 1.99 2.01 2bdrA1 GLU 51 HG2 -0.00 0.01 0.02 -0.04 2.34 2.32 2bdrA1 GLU 51 HG3 -0.00 0.00 0.00 -0.04 2.34 2.30 2bdrA1 ASP 52 H -0.00 0.18 -0.39 -0.55 8.40 7.64 2bdrA1 ASP 52 HA -0.01 0.05 0.51 -0.75 4.63 4.42 2bdrA1 ASP 52 HB2 -0.01 0.12 0.04 -0.04 2.71 2.83 2bdrA1 ASP 52 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 2bdrA1 LYS 53 H -0.01 0.60 0.40 -0.55 8.42 8.86 2bdrA1 LYS 53 HA -0.01 0.20 0.97 -0.75 4.32 4.74 2bdrA1 LYS 53 HB2 -0.01 -0.05 0.10 -0.04 1.87 1.87 2bdrA1 LYS 53 HB3 -0.01 0.04 0.02 -0.04 1.79 1.80 2bdrA1 LYS 53 HG2 -0.00 0.12 -0.12 -0.04 1.46 1.42 2bdrA1 LYS 53 HG3 -0.00 -0.07 0.00 -0.04 1.46 1.34 2bdrA1 LYS 53 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.64 2bdrA1 LYS 53 HD3 -0.00 0.13 -0.01 -0.04 1.68 1.76 2bdrA1 LYS 53 HE2 -0.00 0.08 -0.00 -0.04 2.99 3.02 2bdrA1 LYS 53 HE3 -0.00 -0.07 0.00 -0.04 2.99 2.88 2bdrA1 ALA 54 H -0.01 0.17 0.16 -0.55 8.40 8.18 2bdrA1 ALA 54 HA -0.02 0.24 0.79 -0.75 4.34 4.60 2bdrA1 ALA 54 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 2bdrA1 ILE 55 H -0.03 0.73 0.33 -0.55 8.25 8.73 2bdrA1 ILE 55 HA -0.02 0.18 1.03 -0.75 4.18 4.62 2bdrA1 ILE 55 HB -0.01 0.02 -0.02 -0.04 1.89 1.84 2bdrA1 ILE 55 HG12 -0.02 0.11 -0.15 -0.04 1.49 1.38 2bdrA1 ILE 55 HG13 -0.03 -0.09 -0.18 -0.04 1.21 0.87 2bdrA1 ILE 55 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.66 2bdrA1 ILE 55 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.67 2bdrA1 ILE 56 H -0.02 0.18 0.19 -0.55 8.25 8.05 2bdrA1 ILE 56 HA -0.05 0.34 1.10 -0.75 4.18 4.81 2bdrA1 ILE 56 HB -0.02 -0.04 0.14 -0.04 1.89 1.93 2bdrA1 ILE 56 HG12 -0.03 0.05 -0.11 -0.04 1.49 1.36 2bdrA1 ILE 56 HG13 -0.02 -0.06 -0.18 -0.04 1.21 0.91 2bdrA1 ILE 56 HG23 -0.03 0.00 -0.08 -0.04 0.93 0.78 2bdrA1 ILE 56 HD13 -0.02 -0.00 -0.04 -0.04 0.88 0.78 2bdrA1 SER 57 H -0.07 0.75 0.42 -0.55 8.46 9.02 2bdrA1 SER 57 HA 0.03 0.15 0.84 -0.75 4.49 4.76 2bdrA1 SER 57 HB2 0.11 -0.01 -0.06 -0.04 3.95 3.94 2bdrA1 SER 57 HB3 0.16 -0.00 0.10 -0.04 3.93 4.14 2bdrA1 ILE 58 H 0.11 0.25 0.21 -0.55 8.25 8.27 2bdrA1 ILE 58 HA 0.05 0.32 1.11 -0.75 4.18 4.90 2bdrA1 ILE 58 HB 0.06 -0.04 0.10 -0.04 1.89 1.96 2bdrA1 ILE 58 HG12 0.01 0.05 -0.00 -0.04 1.49 1.50 2bdrA1 ILE 58 HG13 0.01 -0.04 -0.31 -0.04 1.21 0.82 2bdrA1 ILE 58 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.76 2bdrA1 ILE 58 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 2bdrA1 PHE 59 H 0.25 0.64 0.31 -0.55 8.34 8.98 2bdrA1 PHE 59 HA 0.05 0.17 0.91 -0.75 4.62 5.00 2bdrA1 PHE 59 HB2 0.17 -0.03 0.10 -0.04 3.15 3.35 2bdrA1 PHE 59 HB3 0.16 0.03 -0.09 -0.04 3.06 3.11 2bdrA1 PHE 59 HD2 0.10 -0.04 -0.41 -0.04 7.28 6.89 2bdrA1 PHE 59 HE2 0.06 0.00 -0.10 -0.04 7.38 7.30 2bdrA1 PHE 59 HZ -0.03 0.03 -0.09 -0.04 7.32 7.19 2bdrA1 ARG 60 H 0.11 0.25 0.09 -0.55 8.46 8.35 2bdrA1 ARG 60 HA 0.12 0.26 0.96 -0.75 4.34 4.93 2bdrA1 ARG 60 HB2 0.05 -0.03 -0.01 -0.04 1.90 1.87 2bdrA1 ARG 60 HB3 0.05 -0.01 0.19 -0.04 1.80 1.98 2bdrA1 ARG 60 HG2 0.04 -0.00 -0.12 -0.04 1.67 1.54 2bdrA1 ARG 60 HG3 0.04 0.04 -0.10 -0.04 1.67 1.60 2bdrA1 ARG 60 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.16 2bdrA1 ARG 60 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 2bdrA1 ALA 61 H 0.24 0.49 0.16 -0.55 8.40 8.74 2bdrA1 ALA 61 HA 0.10 0.17 0.99 -0.75 4.34 4.85 2bdrA1 ALA 61 HB3 0.23 0.02 -0.07 -0.04 1.41 1.55 2bdrA1 ASP 62 H 0.07 0.14 0.20 -0.55 8.40 8.26 2bdrA1 ASP 62 HA 0.06 0.25 0.95 -0.75 4.63 5.13 2bdrA1 ASP 62 HB2 0.04 -0.02 0.11 -0.04 2.71 2.80 2bdrA1 ASP 62 HB3 0.04 0.08 0.15 -0.04 2.70 2.93 2bdrA1 ALA 63 H 0.06 0.48 0.24 -0.55 8.40 8.62 2bdrA1 ALA 63 HA 0.08 -0.02 0.39 -0.75 4.34 4.03 2bdrA1 ALA 63 HB3 0.05 0.07 -0.10 -0.04 1.41 1.39 2bdrA1 GLN 64 H 0.05 0.17 0.19 -0.55 8.47 8.33 2bdrA1 GLN 64 HA 0.04 0.09 0.75 -0.75 4.36 4.49 2bdrA1 GLN 64 HB2 0.04 0.02 0.07 -0.04 2.15 2.23 2bdrA1 GLN 64 HB3 0.05 0.01 0.08 -0.04 2.02 2.11 2bdrA1 GLN 64 HG2 0.08 -0.01 0.02 -0.04 2.40 2.45 2bdrA1 GLN 64 HG3 0.11 0.04 0.02 -0.04 2.39 2.51 2bdrA1 GLN 64 HE21 0.06 -0.08 -0.02 -0.04 6.97 6.88 2bdrA1 GLN 64 HE22 0.08 0.08 -0.03 -0.04 7.69 7.78 2bdrA1 ASP 65 H 0.03 0.08 0.05 -0.55 8.40 8.02 2bdrA1 ASP 65 HA 0.02 0.10 0.25 -0.75 4.63 4.24 2bdrA1 ASP 65 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 2bdrA1 ASP 65 HB3 0.01 0.05 0.05 -0.04 2.70 2.78 2bdrA1 PRO 67 HA -0.04 0.06 0.26 -0.51 4.44 4.20 2bdrA1 PRO 67 HB2 -0.03 0.01 -0.14 -0.04 2.28 2.07 2bdrA1 PRO 67 HB3 -0.04 -0.07 0.06 -0.04 2.02 1.93 2bdrA1 PRO 67 HG2 -0.01 -0.02 -0.01 -0.04 2.03 1.95 2bdrA1 PRO 67 HG3 -0.00 -0.05 -0.01 -0.04 2.03 1.93 2bdrA1 PRO 67 HD2 0.00 -0.07 0.07 -0.04 3.68 3.64 2bdrA1 PRO 67 HD3 0.00 -0.01 0.09 -0.04 3.65 3.69 2bdrA1 LEU 68 H -0.05 0.53 0.28 -0.55 8.37 8.58 2bdrA1 LEU 68 HA -0.01 0.16 0.94 -0.75 4.35 4.68 2bdrA1 LEU 68 HB2 -0.04 0.10 -0.00 -0.04 1.64 1.66 2bdrA1 LEU 68 HB3 -0.08 -0.05 0.12 -0.04 1.64 1.59 2bdrA1 LEU 68 HG -0.09 0.00 -0.51 -0.04 1.64 1.00 2bdrA1 LEU 68 HD13 0.02 -0.03 0.02 -0.04 0.93 0.90 2bdrA1 LEU 68 HD23 -0.23 -0.02 -0.09 -0.04 0.89 0.51 2bdrA1 THR 69 H 0.00 0.15 0.15 -0.55 8.28 8.03 2bdrA1 THR 69 HA -0.02 0.29 0.88 -0.75 4.39 4.79 2bdrA1 THR 69 HB 0.03 -0.10 0.17 -0.04 4.32 4.37 2bdrA1 THR 69 HG23 0.02 0.02 -0.18 -0.04 1.22 1.04 2bdrA1 VAL 70 H -0.03 0.72 0.17 -0.55 8.24 8.56 2bdrA1 VAL 70 HA 0.03 -0.09 0.48 -0.75 4.13 3.80 2bdrA1 VAL 70 HB -0.02 0.19 0.14 -0.04 2.12 2.39 2bdrA1 VAL 70 HG13 0.18 -0.03 -0.13 -0.04 0.97 0.94 2bdrA1 VAL 70 HG23 -0.14 -0.01 -0.12 -0.04 0.95 0.63 2bdrA1 ARG 71 H 0.16 0.12 0.18 -0.55 8.46 8.36 2bdrA1 ARG 71 HA 0.21 0.27 0.59 -0.75 4.34 4.65 2bdrA1 ARG 71 HB2 0.15 -0.02 0.12 -0.04 1.90 2.10 2bdrA1 ARG 71 HB3 0.18 -0.04 0.07 -0.04 1.80 1.96 2bdrA1 ARG 71 HG2 0.10 -0.00 -0.12 -0.04 1.67 1.60 2bdrA1 ARG 71 HG3 0.09 0.27 -0.18 -0.04 1.67 1.81 2bdrA1 ARG 71 HD2 0.10 -0.01 0.04 -0.04 3.22 3.31 2bdrA1 ARG 71 HD3 0.10 -0.07 0.00 -0.04 3.22 3.22 2bdrA1 LEU 73 HA 0.03 -0.05 0.15 -0.75 4.35 3.73 2bdrA1 LEU 73 HB2 -0.12 -0.03 -0.07 -0.04 1.64 1.38 2bdrA1 LEU 73 HB3 0.20 -0.03 -0.11 -0.04 1.64 1.66 2bdrA1 LEU 73 HG 0.22 0.01 -0.16 -0.04 1.64 1.67 2bdrA1 LEU 73 HD13 0.15 -0.00 -0.27 -0.04 0.93 0.77 2bdrA1 LEU 73 HD23 0.19 -0.02 -0.26 -0.04 0.89 0.76 2bdrA1 GLU 74 H 0.05 0.72 0.38 -0.55 8.60 9.20 2bdrA1 GLU 74 HA 0.16 0.33 1.15 -0.75 4.29 5.18 2bdrA1 GLU 74 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 2bdrA1 GLU 74 HB3 -0.03 -0.06 -0.04 -0.04 1.99 1.82 2bdrA1 GLU 74 HG2 0.05 0.18 0.04 -0.04 2.34 2.57 2bdrA1 GLU 74 HG3 -0.09 -0.02 -0.31 -0.04 2.34 1.88 2bdrA1 ARG 75 H -0.36 0.45 0.38 -0.55 8.46 8.38 2bdrA1 ARG 75 HA -0.87 0.31 0.68 -0.75 4.34 3.70 2bdrA1 ARG 75 HB2 -0.92 -0.02 -0.31 -0.04 1.90 0.61 2bdrA1 ARG 75 HB3 -1.94 0.07 -0.38 -0.04 1.80 -0.50 2bdrA1 ARG 75 HG2 -1.31 0.00 -0.06 -0.04 1.67 0.27 2bdrA1 ARG 75 HG3 -0.58 -0.16 -0.31 -0.04 1.67 0.58 2bdrA1 ARG 75 HD2 -0.70 -0.01 -0.10 -0.04 3.22 2.36 2bdrA1 ARG 75 HD3 -1.94 0.13 -0.13 -0.04 3.22 1.24 2bdrA1 HIS 76 H -0.23 0.28 0.04 -0.55 8.41 7.96 2bdrA1 HIS 76 HA -0.06 0.24 0.68 -0.75 4.63 4.73 2bdrA1 HIS 76 HB2 0.05 0.16 0.27 -0.04 3.26 3.70 2bdrA1 HIS 76 HB3 0.01 -0.11 0.14 -0.04 3.20 3.21 2bdrA1 HIS 76 HD2 0.13 -0.00 -0.11 -0.04 6.97 6.94 2bdrA1 HIS 76 HE1 0.08 -0.06 -0.03 -0.04 7.75 7.70 2bdrA1 PRO 77 HA -0.08 0.08 0.44 -0.51 4.44 4.38 2bdrA1 PRO 77 HB2 -0.04 0.03 0.02 -0.04 2.28 2.25 2bdrA1 PRO 77 HB3 -0.10 0.05 0.05 -0.04 2.02 1.97 2bdrA1 PRO 77 HG2 -0.01 0.25 0.11 -0.04 2.03 2.33 2bdrA1 PRO 77 HG3 -0.04 0.01 -0.03 -0.04 2.03 1.93 2bdrA1 PRO 77 HD2 0.02 -0.00 -0.10 -0.04 3.68 3.55 2bdrA1 PRO 77 HD3 -0.14 0.15 -0.21 -0.04 3.65 3.41 2bdrA1 LEU 78 H 0.02 0.08 -0.32 -0.55 8.37 7.60 2bdrA1 LEU 78 HA -0.00 0.24 0.92 -0.75 4.35 4.75 2bdrA1 LEU 78 HB2 -0.01 0.04 -0.06 -0.04 1.64 1.56 2bdrA1 LEU 78 HB3 -0.00 -0.13 0.12 -0.04 1.64 1.58 2bdrA1 LEU 78 HG -0.00 0.16 -0.07 -0.04 1.64 1.68 2bdrA1 LEU 78 HD13 -0.00 -0.05 -0.21 -0.04 0.93 0.63 2bdrA1 LEU 78 HD23 -0.00 0.02 -0.15 -0.04 0.89 0.71 2bdrA1 GLY 79 H 0.05 0.41 -0.09 -0.55 8.43 8.26 2bdrA1 GLY 79 HA2 0.03 0.19 0.49 -0.51 4.01 4.21 2bdrA1 GLY 79 HA3 0.01 -0.02 0.44 -0.51 4.01 3.93 2bdrA1 SER 80 H 0.06 0.32 0.32 -0.55 8.46 8.61 2bdrA1 SER 80 HA 0.18 0.29 0.65 -0.75 4.49 4.85 2bdrA1 SER 80 HB2 0.15 0.11 0.09 -0.04 3.95 4.25 2bdrA1 SER 80 HB3 0.12 -0.10 0.19 -0.04 3.93 4.10 2bdrA1 GLN 81 H 0.24 0.48 0.26 -0.55 8.47 8.90 2bdrA1 GLN 81 HA 0.05 0.22 0.85 -0.75 4.36 4.72 2bdrA1 GLN 81 HB2 0.30 0.05 -0.11 -0.04 2.15 2.35 2bdrA1 GLN 81 HB3 0.37 0.00 0.08 -0.04 2.02 2.43 2bdrA1 GLN 81 HG2 0.01 0.00 -0.32 -0.04 2.40 2.05 2bdrA1 GLN 81 HG3 -0.09 -0.03 -0.05 -0.04 2.39 2.18 2bdrA1 GLN 81 HE21 0.38 -0.01 -0.08 -0.04 6.97 7.23 2bdrA1 GLN 81 HE22 0.03 -0.03 -0.09 -0.04 7.69 7.56 2bdrA1 ALA 82 H -0.08 0.63 0.34 -0.55 8.40 8.75 2bdrA1 ALA 82 HA 0.01 0.30 1.30 -0.75 4.34 5.20 2bdrA1 ALA 82 HB3 -0.04 -0.03 0.03 -0.04 1.41 1.33 2bdrA1 PHE 83 H 0.09 0.72 0.41 -0.55 8.34 9.01 2bdrA1 PHE 83 HA -0.17 0.24 0.95 -0.75 4.62 4.89 2bdrA1 PHE 83 HB2 -0.12 -0.01 0.16 -0.04 3.15 3.14 2bdrA1 PHE 83 HB3 -0.34 -0.02 -0.05 -0.04 3.06 2.61 2bdrA1 PHE 83 HD2 -0.40 -0.01 -0.19 -0.04 7.28 6.64 2bdrA1 PHE 83 HE2 -0.09 0.00 -0.12 -0.04 7.38 7.14 2bdrA1 PHE 83 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.22 2bdrA1 ILE 84 H 0.01 0.61 0.28 -0.55 8.25 8.60 2bdrA1 ILE 84 HA 0.09 0.17 1.03 -0.75 4.18 4.72 2bdrA1 ILE 84 HB -0.02 -0.06 0.11 -0.04 1.89 1.89 2bdrA1 ILE 84 HG12 -0.01 0.00 -0.11 -0.04 1.49 1.32 2bdrA1 ILE 84 HG13 0.01 0.03 -0.27 -0.04 1.21 0.94 2bdrA1 ILE 84 HG23 -0.00 0.06 -0.11 -0.04 0.93 0.83 2bdrA1 ILE 84 HD13 -0.05 -0.00 -0.28 -0.04 0.88 0.50 2bdrA1 PRO 85 HA -0.32 0.08 0.59 -0.51 4.44 4.29 2bdrA1 PRO 85 HB2 -0.00 0.08 0.02 -0.04 2.28 2.34 2bdrA1 PRO 85 HB3 -0.10 0.01 0.13 -0.04 2.02 2.02 2bdrA1 PRO 85 HG2 0.32 0.00 -0.05 -0.04 2.03 2.26 2bdrA1 PRO 85 HG3 0.16 0.02 0.03 -0.04 2.03 2.20 2bdrA1 PRO 85 HD2 0.11 0.06 -0.11 -0.04 3.68 3.70 2bdrA1 PRO 85 HD3 0.25 0.17 0.16 -0.04 3.65 4.19 2bdrA1 LEU 86 H -0.27 0.41 0.42 -0.55 8.37 8.38 2bdrA1 LEU 86 HA -0.07 0.25 0.94 -0.75 4.35 4.72 2bdrA1 LEU 86 HB2 -0.13 0.01 -0.01 -0.04 1.64 1.47 2bdrA1 LEU 86 HB3 -0.07 -0.01 0.03 -0.04 1.64 1.55 2bdrA1 LEU 86 HG -0.06 0.01 -0.17 -0.04 1.64 1.38 2bdrA1 LEU 86 HD13 -0.03 -0.02 -0.21 -0.04 0.93 0.63 2bdrA1 LEU 86 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.82 2bdrA1 LEU 87 H -0.18 0.03 0.23 -0.55 8.37 7.91 2bdrA1 LEU 87 HA -0.06 0.28 0.92 -0.75 4.35 4.73 2bdrA1 LEU 87 HB2 -0.12 -0.05 0.17 -0.04 1.64 1.61 2bdrA1 LEU 87 HB3 -0.06 0.06 0.22 -0.04 1.64 1.82 2bdrA1 LEU 87 HG -0.14 -0.09 0.08 -0.04 1.64 1.45 2bdrA1 LEU 87 HD13 -0.08 0.01 0.07 -0.04 0.93 0.89 2bdrA1 LEU 87 HD23 -0.06 0.06 -0.14 -0.04 0.89 0.71 2bdrA1 GLY 88 H -0.06 0.10 -0.26 -0.55 8.43 7.66 2bdrA1 GLY 88 HA2 -0.02 0.27 0.29 -0.51 4.01 4.03 2bdrA1 GLY 88 HA3 -0.02 0.07 0.41 -0.51 4.01 3.96 2bdrA1 ASN 89 H -0.06 -0.14 -0.27 -0.55 8.53 7.51 2bdrA1 ASN 89 HA 0.02 0.24 0.71 -0.75 4.76 4.98 2bdrA1 ASN 89 HB2 -0.06 -0.13 0.08 -0.04 2.88 2.73 2bdrA1 ASN 89 HB3 0.03 0.10 0.06 -0.04 2.79 2.94 2bdrA1 ASN 89 HD21 -0.04 0.04 0.06 -0.04 7.03 7.05 2bdrA1 ASN 89 HD22 -0.09 -0.12 0.09 -0.04 7.74 7.58 2bdrA1 PRO 90 HA 0.12 -0.08 0.36 -0.51 4.44 4.33 2bdrA1 PRO 90 HB2 0.02 0.07 0.05 -0.04 2.28 2.38 2bdrA1 PRO 90 HB3 0.02 0.01 0.03 -0.04 2.02 2.03 2bdrA1 PRO 90 HG2 0.05 -0.05 0.04 -0.04 2.03 2.03 2bdrA1 PRO 90 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 2bdrA1 PRO 90 HD2 0.03 0.01 0.24 -0.04 3.68 3.93 2bdrA1 PRO 90 HD3 0.03 0.25 0.15 -0.04 3.65 4.04 2bdrA1 PHE 91 H -0.04 0.21 0.31 -0.55 8.34 8.27 2bdrA1 PHE 91 HA 0.07 0.05 0.57 -0.75 4.62 4.56 2bdrA1 PHE 91 HB2 0.19 0.18 0.16 -0.04 3.15 3.65 2bdrA1 PHE 91 HB3 0.26 -0.00 -0.17 -0.04 3.06 3.11 2bdrA1 PHE 91 HD2 0.04 0.16 -0.07 -0.04 7.28 7.37 2bdrA1 PHE 91 HE2 -0.06 0.11 -0.02 -0.04 7.38 7.38 2bdrA1 PHE 91 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 2bdrA1 LEU 92 H 0.20 0.64 0.27 -0.55 8.37 8.94 2bdrA1 LEU 92 HA -0.11 0.28 1.11 -0.75 4.35 4.87 2bdrA1 LEU 92 HB2 0.03 0.04 0.03 -0.04 1.64 1.71 2bdrA1 LEU 92 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 2bdrA1 LEU 92 HG 0.02 -0.11 -0.22 -0.04 1.64 1.29 2bdrA1 LEU 92 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 2bdrA1 LEU 92 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 2bdrA1 ILE 93 H -0.03 0.57 0.36 -0.55 8.25 8.60 2bdrA1 ILE 93 HA 0.09 0.14 0.86 -0.75 4.18 4.51 2bdrA1 ILE 93 HB 0.07 -0.08 0.03 -0.04 1.89 1.87 2bdrA1 ILE 93 HG12 0.03 0.03 -0.15 -0.04 1.49 1.36 2bdrA1 ILE 93 HG13 -0.33 -0.02 -0.85 -0.04 1.21 -0.03 2bdrA1 ILE 93 HG23 0.30 0.01 -0.23 -0.04 0.93 0.97 2bdrA1 ILE 93 HD13 -0.53 -0.02 -0.23 -0.04 0.88 0.06 2bdrA1 VAL 94 H 0.10 0.23 0.18 -0.55 8.24 8.20 2bdrA1 VAL 94 HA 0.01 0.44 1.20 -0.75 4.13 5.02 2bdrA1 VAL 94 HB 0.06 -0.09 0.14 -0.04 2.12 2.18 2bdrA1 VAL 94 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.83 2bdrA1 VAL 94 HG23 -0.08 -0.01 -0.16 -0.04 0.95 0.66 2bdrA1 VAL 95 H -0.05 0.61 0.35 -0.55 8.24 8.59 2bdrA1 VAL 95 HA 0.03 0.27 0.99 -0.75 4.13 4.66 2bdrA1 VAL 95 HB -0.23 0.09 0.07 -0.04 2.12 2.02 2bdrA1 VAL 95 HG13 0.29 -0.04 -0.26 -0.04 0.97 0.92 2bdrA1 VAL 95 HG23 -0.70 -0.02 -0.16 -0.04 0.95 0.03 2bdrA1 ALA 96 H 0.11 0.68 0.29 -0.55 8.40 8.93 2bdrA1 ALA 96 HA 0.14 0.22 0.62 -0.75 4.34 4.56 2bdrA1 ALA 96 HB3 0.10 -0.02 -0.09 -0.04 1.41 1.36 2bdrA1 PRO 97 HA 0.25 0.07 0.45 -0.51 4.44 4.71 2bdrA1 PRO 97 HB2 0.12 0.05 0.03 -0.04 2.28 2.43 2bdrA1 PRO 97 HB3 0.05 -0.01 0.13 -0.04 2.02 2.15 2bdrA1 PRO 97 HG2 0.13 0.00 0.08 -0.04 2.03 2.21 2bdrA1 PRO 97 HG3 0.23 0.03 0.05 -0.04 2.03 2.30 2bdrA1 PRO 97 HD2 0.16 0.01 0.15 -0.04 3.68 3.96 2bdrA1 PRO 97 HD3 0.34 0.33 0.15 -0.04 3.65 4.43 2bdrA1 VAL 98 H 0.11 0.08 0.16 -0.55 8.24 8.04 2bdrA1 VAL 98 HA 0.17 0.21 0.37 -0.75 4.13 4.12 2bdrA1 VAL 98 HB 0.04 -0.04 0.00 -0.04 2.12 2.09 2bdrA1 VAL 98 HG13 0.03 0.02 -0.15 -0.04 0.97 0.83 2bdrA1 VAL 98 HG23 0.04 -0.02 -0.03 -0.04 0.95 0.90 2bdrA1 GLY 99 H 0.26 0.28 0.11 -0.55 8.43 8.54 2bdrA1 GLY 99 HA2 0.12 -0.05 0.29 -0.51 4.01 3.86 2bdrA1 GLY 99 HA3 0.15 0.18 0.44 -0.51 4.01 4.26 2bdrA1 ASP 100 H 0.09 0.11 0.11 -0.55 8.40 8.16 2bdrA1 ASP 100 HA 0.17 0.03 0.36 -0.75 4.63 4.44 2bdrA1 ASP 100 HB2 0.05 -0.01 0.08 -0.04 2.71 2.79 2bdrA1 ASP 100 HB3 0.08 0.02 0.02 -0.04 2.70 2.77 2bdrA1 ALA 101 H -0.01 0.13 -0.35 -0.55 8.40 7.62 2bdrA1 ALA 101 HA -0.57 0.20 0.54 -0.75 4.34 3.77 2bdrA1 ALA 101 HB3 -0.36 -0.00 -0.11 -0.04 1.41 0.90 2bdrA1 PRO 102 HA -0.49 0.11 0.36 -0.51 4.44 3.91 2bdrA1 PRO 102 HB2 -0.22 0.05 -0.20 -0.04 2.28 1.87 2bdrA1 PRO 102 HB3 -1.07 0.04 -0.06 -0.04 2.02 0.88 2bdrA1 PRO 102 HG2 -1.07 -0.02 -0.05 -0.04 2.03 0.85 2bdrA1 PRO 102 HG3 -1.23 0.16 -0.07 -0.04 2.03 0.85 2bdrA1 PRO 102 HD2 -1.97 0.04 0.10 -0.04 3.68 1.80 2bdrA1 PRO 102 HD3 -3.66 0.17 -0.01 -0.04 3.65 0.12 2bdrA1 VAL 103 H -0.09 0.20 0.09 -0.55 8.24 7.89 2bdrA1 VAL 103 HA -0.05 0.09 0.66 -0.75 4.13 4.07 2bdrA1 VAL 103 HB -0.01 0.01 0.14 -0.04 2.12 2.22 2bdrA1 VAL 103 HG13 -0.03 -0.05 -0.08 -0.04 0.97 0.77 2bdrA1 VAL 103 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.91 2bdrA1 SER 104 H -0.05 0.17 0.13 -0.55 8.46 8.17 2bdrA1 SER 104 HA -0.41 0.15 0.33 -0.75 4.49 3.81 2bdrA1 SER 104 HB2 -0.42 0.01 0.16 -0.04 3.95 3.67 2bdrA1 SER 104 HB3 -0.17 -0.17 0.15 -0.04 3.93 3.70 2bdrA1 GLY 105 H -0.08 0.01 -0.17 -0.55 8.43 7.64 2bdrA1 GLY 105 HA2 -0.08 0.15 0.38 -0.51 4.01 3.96 2bdrA1 GLY 105 HA3 -0.05 -0.05 0.28 -0.51 4.01 3.68 2bdrA1 LEU 106 H -0.04 0.43 -0.53 -0.55 8.37 7.68 2bdrA1 LEU 106 HA 0.02 0.16 0.87 -0.75 4.35 4.65 2bdrA1 LEU 106 HB2 0.04 0.07 0.09 -0.04 1.64 1.80 2bdrA1 LEU 106 HB3 0.10 -0.03 0.17 -0.04 1.64 1.83 2bdrA1 LEU 106 HG 0.01 -0.12 -0.16 -0.04 1.64 1.32 2bdrA1 LEU 106 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 2bdrA1 LEU 106 HD23 0.03 0.03 -0.03 -0.04 0.89 0.87 2bdrA1 VAL 107 H -0.06 0.35 -0.08 -0.55 8.24 7.90 2bdrA1 VAL 107 HA -0.02 0.15 0.61 -0.75 4.13 4.13 2bdrA1 VAL 107 HB -0.12 0.10 0.13 -0.04 2.12 2.18 2bdrA1 VAL 107 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.71 2bdrA1 VAL 107 HG23 -0.06 -0.00 -0.06 -0.04 0.95 0.79 2bdrA1 ARG 108 H -0.12 0.70 0.46 -0.55 8.46 8.94 2bdrA1 ARG 108 HA -0.18 0.16 0.94 -0.75 4.34 4.50 2bdrA1 ARG 108 HB2 -0.28 -0.09 -0.00 -0.04 1.90 1.49 2bdrA1 ARG 108 HB3 -0.48 -0.05 0.03 -0.04 1.80 1.26 2bdrA1 ARG 108 HG2 0.03 0.27 -0.31 -0.04 1.67 1.62 2bdrA1 ARG 108 HG3 0.27 -0.08 -0.05 -0.04 1.67 1.77 2bdrA1 ARG 108 HD2 -0.06 0.06 -0.04 -0.04 3.22 3.13 2bdrA1 ARG 108 HD3 0.10 -0.01 -0.07 -0.04 3.22 3.20 2bdrA1 ALA 109 H -0.36 0.22 0.24 -0.55 8.40 7.95 2bdrA1 ALA 109 HA -0.12 0.40 1.16 -0.75 4.34 5.04 2bdrA1 ALA 109 HB3 -0.13 0.00 0.01 -0.04 1.41 1.25 2bdrA1 PHE 110 H 0.06 0.69 0.41 -0.55 8.34 8.94 2bdrA1 PHE 110 HA -0.06 0.35 0.99 -0.75 4.62 5.15 2bdrA1 PHE 110 HB2 -0.12 -0.05 -0.03 -0.04 3.15 2.92 2bdrA1 PHE 110 HB3 -0.14 -0.07 -0.09 -0.04 3.06 2.71 2bdrA1 PHE 110 HD2 0.04 0.07 -0.29 -0.04 7.28 7.07 2bdrA1 PHE 110 HE2 -0.02 -0.01 -0.17 -0.04 7.38 7.13 2bdrA1 PHE 110 HZ 0.37 0.16 -0.15 -0.04 7.32 7.66 2bdrA1 ARG 111 H 0.05 0.54 0.21 -0.55 8.46 8.71 2bdrA1 ARG 111 HA -0.13 0.30 1.09 -0.75 4.34 4.84 2bdrA1 ARG 111 HB2 -0.04 0.02 -0.17 -0.04 1.90 1.66 2bdrA1 ARG 111 HB3 -0.03 -0.04 -0.01 -0.04 1.80 1.68 2bdrA1 ARG 111 HG2 -0.05 0.06 -0.29 -0.04 1.67 1.34 2bdrA1 ARG 111 HG3 -0.05 0.02 -0.08 -0.04 1.67 1.52 2bdrA1 ARG 111 HD2 -0.02 0.01 -0.11 -0.04 3.22 3.06 2bdrA1 ARG 111 HD3 -0.02 -0.03 -0.10 -0.04 3.22 3.03 2bdrA1 SER 112 H -0.42 0.64 0.31 -0.55 8.46 8.44 2bdrA1 SER 112 HA -0.21 0.06 0.66 -0.75 4.49 4.24 2bdrA1 SER 112 HB2 -0.61 0.09 0.04 -0.04 3.95 3.43 2bdrA1 SER 112 HB3 -0.80 -0.02 0.22 -0.04 3.93 3.28 2bdrA1 ASN 113 H -0.07 0.14 0.20 -0.55 8.53 8.25 2bdrA1 ASN 113 HA -0.02 0.23 0.62 -0.75 4.76 4.84 2bdrA1 ASN 113 HB2 -0.02 0.05 0.20 -0.04 2.88 3.07 2bdrA1 ASN 113 HB3 -0.03 0.07 0.13 -0.04 2.79 2.92 2bdrA1 ASN 113 HD21 -0.05 -0.00 -0.01 -0.04 7.03 6.93 2bdrA1 ASN 113 HD22 -0.03 0.07 0.05 -0.04 7.74 7.78 2bdrA1 GLY 114 H 0.03 0.04 -0.42 -0.55 8.43 7.53 2bdrA1 GLY 114 HA2 0.11 0.23 -0.32 -0.51 4.01 3.51 2bdrA1 GLY 114 HA3 0.03 0.41 0.44 -0.51 4.01 4.38 2bdrA1 ARG 115 H -0.01 0.02 -0.40 -0.55 8.46 7.53 2bdrA1 ARG 115 HA -0.01 0.24 0.80 -0.75 4.34 4.61 2bdrA1 ARG 115 HB2 -0.04 -0.04 0.01 -0.04 1.90 1.80 2bdrA1 ARG 115 HB3 -0.05 -0.05 0.18 -0.04 1.80 1.84 2bdrA1 ARG 115 HG2 -0.03 0.06 -0.07 -0.04 1.67 1.59 2bdrA1 ARG 115 HG3 -0.02 0.07 -0.22 -0.04 1.67 1.46 2bdrA1 ARG 115 HD2 -0.05 -0.05 0.02 -0.04 3.22 3.11 2bdrA1 ARG 115 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 2bdrA1 GLN 116 H 0.03 -0.02 -0.14 -0.55 8.47 7.79 2bdrA1 GLN 116 HA -0.04 0.41 1.13 -0.75 4.36 5.10 2bdrA1 GLN 116 HB2 -0.09 -0.17 0.10 -0.04 2.15 1.95 2bdrA1 GLN 116 HB3 -0.11 0.15 -0.05 -0.04 2.02 1.96 2bdrA1 GLN 116 HG2 -0.08 0.09 -0.12 -0.04 2.40 2.25 2bdrA1 GLN 116 HG3 -0.06 -0.20 -0.23 -0.04 2.39 1.86 2bdrA1 GLN 116 HE21 -0.08 0.47 0.03 -0.04 6.97 7.35 2bdrA1 GLN 116 HE22 -0.08 -0.03 -0.07 -0.04 7.69 7.47 2bdrA1 GLY 117 H -0.02 0.68 0.36 -0.55 8.43 8.90 2bdrA1 GLY 117 HA2 0.21 0.20 1.04 -0.51 4.01 4.94 2bdrA1 GLY 117 HA3 0.05 -0.00 0.50 -0.51 4.01 4.05 2bdrA1 VAL 118 H 0.04 0.66 0.42 -0.55 8.24 8.81 2bdrA1 VAL 118 HA -0.18 0.26 1.00 -0.75 4.13 4.45 2bdrA1 VAL 118 HB -0.46 0.06 -0.07 -0.04 2.12 1.61 2bdrA1 VAL 118 HG13 -0.64 -0.01 -0.28 -0.04 0.97 -0.01 2bdrA1 VAL 118 HG23 -0.26 -0.01 -0.03 -0.04 0.95 0.61 2bdrA1 ASN 119 H 0.00 0.63 0.24 -0.55 8.53 8.85 2bdrA1 ASN 119 HA -0.02 0.18 0.95 -0.75 4.76 5.12 2bdrA1 ASN 119 HB2 0.02 -0.03 -0.13 -0.04 2.88 2.70 2bdrA1 ASN 119 HB3 0.07 -0.09 0.13 -0.04 2.79 2.86 2bdrA1 ASN 119 HD21 0.13 0.12 -0.10 -0.04 7.03 7.14 2bdrA1 ASN 119 HD22 0.16 -0.09 -0.07 -0.04 7.74 7.70 2bdrA1 TYR 120 H 0.09 0.71 0.27 -0.55 8.29 8.82 2bdrA1 TYR 120 HA 0.13 0.20 0.69 -0.75 4.56 4.82 2bdrA1 TYR 120 HB2 0.16 -0.10 0.24 -0.04 3.06 3.33 2bdrA1 TYR 120 HB3 0.33 0.15 0.06 -0.04 2.98 3.48 2bdrA1 TYR 120 HD2 0.15 0.06 -0.03 -0.04 7.15 7.29 2bdrA1 TYR 120 HE2 -0.05 -0.04 -0.11 -0.04 6.85 6.60 2bdrA1 HIS 121 H 0.08 0.62 0.42 -0.55 8.41 8.99 2bdrA1 HIS 121 HA 0.09 -0.06 0.47 -0.75 4.63 4.38 2bdrA1 HIS 121 HB2 0.04 0.12 0.04 -0.04 3.26 3.42 2bdrA1 HIS 121 HB3 0.03 -0.00 0.04 -0.04 3.20 3.22 2bdrA1 HIS 121 HD2 0.06 -0.04 -0.08 -0.04 6.97 6.86 2bdrA1 HIS 121 HE1 -0.01 0.07 -0.05 -0.04 7.75 7.71 2bdrA1 ARG 122 H 0.11 0.01 0.09 -0.55 8.46 8.12 2bdrA1 ARG 122 HA 0.09 0.29 0.33 -0.75 4.34 4.29 2bdrA1 ARG 122 HB2 0.04 -0.09 -0.15 -0.04 1.90 1.66 2bdrA1 ARG 122 HB3 0.02 -0.05 0.03 -0.04 1.80 1.75 2bdrA1 ARG 122 HG2 -0.01 0.01 -0.28 -0.04 1.67 1.35 2bdrA1 ARG 122 HG3 0.01 -0.04 -0.34 -0.04 1.67 1.27 2bdrA1 ARG 122 HD2 0.01 -0.07 -0.45 -0.04 3.22 2.67 2bdrA1 ARG 122 HD3 -0.01 -0.06 -0.17 -0.04 3.22 2.95 2bdrA1 GLY 123 H -0.05 0.38 0.11 -0.55 8.43 8.32 2bdrA1 GLY 123 HA2 -0.26 -0.09 0.16 -0.51 4.01 3.30 2bdrA1 GLY 123 HA3 -0.11 0.07 0.47 -0.51 4.01 3.93 2bdrA1 VAL 124 H -0.02 0.52 -0.38 -0.55 8.24 7.81 2bdrA1 VAL 124 HA -0.02 -0.00 0.44 -0.75 4.13 3.80 2bdrA1 VAL 124 HB 0.17 0.02 0.13 -0.04 2.12 2.40 2bdrA1 VAL 124 HG13 0.22 0.04 -0.04 -0.04 0.97 1.15 2bdrA1 VAL 124 HG23 0.12 0.03 0.05 -0.04 0.95 1.11 2bdrA1 TRP 125 H 0.16 0.31 0.15 -0.55 7.97 8.04 2bdrA1 TRP 125 HA -0.46 0.23 0.56 -0.75 4.62 4.19 2bdrA1 TRP 125 HB2 -0.08 -0.04 0.07 -0.04 3.23 3.14 2bdrA1 TRP 125 HB3 -0.15 -0.01 -0.09 -0.04 3.23 2.94 2bdrA1 TRP 125 HD1 -0.04 0.29 -0.15 -0.04 7.22 7.27 2bdrA1 TRP 125 HE1 -0.07 0.31 -0.16 -0.04 10.20 10.24 2bdrA1 TRP 125 HE3 -0.20 0.01 -0.55 -0.04 7.59 6.81 2bdrA1 TRP 125 HZ2 -0.06 0.16 -0.20 -0.04 7.44 7.29 2bdrA1 TRP 125 HZ3 -0.10 0.07 -0.28 -0.04 7.13 6.77 2bdrA1 TRP 125 HH2 -0.02 -0.07 -0.20 -0.04 7.19 6.85 2bdrA1 HIS 126 H -0.35 0.72 0.46 -0.55 8.41 8.70 2bdrA1 HIS 126 HA -0.04 0.22 0.84 -0.75 4.63 4.89 2bdrA1 HIS 126 HB2 -0.57 0.00 0.05 -0.04 3.26 2.71 2bdrA1 HIS 126 HB3 -0.57 0.01 0.01 -0.04 3.20 2.61 2bdrA1 HIS 126 HD2 -0.29 -0.10 -0.14 -0.04 6.97 6.40 2bdrA1 HIS 126 HE1 -0.19 -0.09 0.01 -0.04 7.75 7.43 2bdrA1 HIS 127 H 0.13 0.43 0.31 -0.55 8.41 8.74 2bdrA1 HIS 127 HA 0.03 0.13 0.79 -0.75 4.63 4.82 2bdrA1 HIS 127 HB2 0.03 -0.01 0.07 -0.04 3.26 3.31 2bdrA1 HIS 127 HB3 0.00 -0.08 0.09 -0.04 3.20 3.17 2bdrA1 HIS 127 HD2 0.03 0.02 0.04 -0.04 6.97 7.01 2bdrA1 HIS 127 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.65 2bdrA1 PRO 128 HA -0.03 -0.03 0.39 -0.51 4.44 4.26 2bdrA1 PRO 128 HB2 -0.11 0.05 0.03 -0.04 2.28 2.21 2bdrA1 PRO 128 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.00 2bdrA1 PRO 128 HG2 -0.23 0.02 0.06 -0.04 2.03 1.84 2bdrA1 PRO 128 HG3 -0.11 0.03 0.06 -0.04 2.03 1.96 2bdrA1 PRO 128 HD2 -1.55 0.09 0.20 -0.04 3.68 2.39 2bdrA1 PRO 128 HD3 -0.37 0.19 0.24 -0.04 3.65 3.67 2bdrA1 VAL 129 H -0.04 0.01 0.11 -0.55 8.24 7.77 2bdrA1 VAL 129 HA -0.25 0.06 0.32 -0.75 4.13 3.50 2bdrA1 VAL 129 HB -0.28 -0.01 0.07 -0.04 2.12 1.85 2bdrA1 VAL 129 HG13 0.13 -0.02 -0.06 -0.04 0.97 0.98 2bdrA1 VAL 129 HG23 -0.78 -0.01 -0.21 -0.04 0.95 -0.09 2bdrA1 LEU 130 H 0.02 0.25 0.13 -0.55 8.37 8.23 2bdrA1 LEU 130 HA 0.09 0.16 0.94 -0.75 4.35 4.79 2bdrA1 LEU 130 HB2 0.07 0.02 0.09 -0.04 1.64 1.78 2bdrA1 LEU 130 HB3 0.04 0.01 -0.00 -0.04 1.64 1.66 2bdrA1 LEU 130 HG 0.16 0.25 -0.21 -0.04 1.64 1.80 2bdrA1 LEU 130 HD13 -0.16 -0.03 -0.13 -0.04 0.93 0.57 2bdrA1 LEU 130 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 2bdrA1 THR 131 H 0.13 0.21 -0.02 -0.55 8.28 8.06 2bdrA1 THR 131 HA 0.31 0.05 0.57 -0.75 4.39 4.57 2bdrA1 THR 131 HB 0.17 -0.12 -0.07 -0.04 4.32 4.26 2bdrA1 THR 131 HG23 0.34 0.03 -0.25 -0.04 1.22 1.30 2bdrA1 ILE 132 H 0.16 0.07 0.20 -0.55 8.25 8.13 2bdrA1 ILE 132 HA 0.06 0.19 0.75 -0.75 4.18 4.43 2bdrA1 ILE 132 HB 0.09 0.14 0.08 -0.04 1.89 2.16 2bdrA1 ILE 132 HG12 0.04 0.03 -0.11 -0.04 1.49 1.41 2bdrA1 ILE 132 HG13 0.10 -0.10 -0.24 -0.04 1.21 0.94 2bdrA1 ILE 132 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.76 2bdrA1 ILE 132 HD13 0.04 -0.00 -0.31 -0.04 0.88 0.56 2bdrA1 GLU 133 H 0.08 -0.02 0.10 -0.55 8.60 8.20 2bdrA1 GLU 133 HA 0.03 0.11 0.50 -0.75 4.29 4.18 2bdrA1 GLU 133 HB2 0.02 0.02 0.00 -0.04 2.09 2.09 2bdrA1 GLU 133 HB3 0.02 -0.04 0.12 -0.04 1.99 2.05 2bdrA1 GLU 133 HG2 0.03 0.00 0.07 -0.04 2.34 2.40 2bdrA1 GLU 133 HG3 0.00 0.02 0.07 -0.04 2.34 2.39 2bdrA1 LYS 134 H 0.02 0.11 0.15 -0.55 8.42 8.15 2bdrA1 LYS 134 HA 0.03 0.09 0.36 -0.75 4.32 4.05 2bdrA1 LYS 134 HB2 0.02 0.01 0.04 -0.04 1.87 1.90 2bdrA1 LYS 134 HB3 0.02 0.03 0.13 -0.04 1.79 1.93 2bdrA1 LYS 134 HG2 0.02 -0.03 0.15 -0.04 1.46 1.55 2bdrA1 LYS 134 HG3 0.02 0.00 0.04 -0.04 1.46 1.47 2bdrA1 LYS 134 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2bdrA1 LYS 134 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 2bdrA1 LYS 134 HE2 0.01 0.01 -0.06 -0.04 2.99 2.92 2bdrA1 LYS 134 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2bdrA1 ARG 135 H 0.02 0.14 -0.17 -0.55 8.46 7.90 2bdrA1 ARG 135 HA 0.05 0.37 0.82 -0.75 4.34 4.82 2bdrA1 ARG 135 HB2 0.02 0.02 -0.18 -0.04 1.90 1.72 2bdrA1 ARG 135 HB3 0.01 -0.07 -0.03 -0.04 1.80 1.67 2bdrA1 ARG 135 HG2 0.01 -0.05 -0.25 -0.04 1.67 1.34 2bdrA1 ARG 135 HG3 0.04 0.12 -0.12 -0.04 1.67 1.66 2bdrA1 ARG 135 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.05 2bdrA1 ARG 135 HD3 0.02 -0.01 -0.12 -0.04 3.22 3.07 2bdrA1 ASP 136 H 0.06 0.63 0.25 -0.55 8.40 8.79 2bdrA1 ASP 136 HA -0.10 0.09 0.78 -0.75 4.63 4.64 2bdrA1 ASP 136 HB2 0.01 -0.00 -0.33 -0.04 2.71 2.34 2bdrA1 ASP 136 HB3 -0.07 0.01 -0.10 -0.04 2.70 2.50 2bdrA1 ASP 137 H -0.28 0.10 0.22 -0.55 8.40 7.90 2bdrA1 ASP 137 HA -0.02 0.40 1.15 -0.75 4.63 5.40 2bdrA1 ASP 137 HB2 -0.13 -0.09 0.11 -0.04 2.71 2.56 2bdrA1 ASP 137 HB3 -0.06 0.05 -0.03 -0.04 2.70 2.63 2bdrA1 PHE 138 H 0.17 0.64 0.38 -0.55 8.34 8.99 2bdrA1 PHE 138 HA -0.09 0.19 0.99 -0.75 4.62 4.96 2bdrA1 PHE 138 HB2 -0.01 -0.06 0.03 -0.04 3.15 3.07 2bdrA1 PHE 138 HB3 -0.10 0.04 -0.09 -0.04 3.06 2.86 2bdrA1 PHE 138 HD2 -0.15 0.03 -0.27 -0.04 7.28 6.85 2bdrA1 PHE 138 HE2 -0.91 0.04 -0.19 -0.04 7.38 6.27 2bdrA1 PHE 138 HZ -0.22 0.01 -0.19 -0.04 7.32 6.88 2bdrA1 LEU 139 H 0.01 0.74 0.33 -0.55 8.37 8.89 2bdrA1 LEU 139 HA -0.05 0.17 0.88 -0.75 4.35 4.59 2bdrA1 LEU 139 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.64 2bdrA1 LEU 139 HB3 -0.05 -0.04 0.15 -0.04 1.64 1.66 2bdrA1 LEU 139 HG -0.07 0.02 -0.12 -0.04 1.64 1.43 2bdrA1 LEU 139 HD13 -0.03 0.04 0.03 -0.04 0.93 0.93 2bdrA1 LEU 139 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.75 2bdrA1 VAL 140 H -0.19 0.77 0.35 -0.55 8.24 8.62 2bdrA1 VAL 140 HA -0.50 0.48 1.15 -0.75 4.13 4.51 2bdrA1 VAL 140 HB -0.58 -0.11 -0.06 -0.04 2.12 1.34 2bdrA1 VAL 140 HG13 -0.72 0.02 -0.20 -0.04 0.97 0.02 2bdrA1 VAL 140 HG23 -1.81 -0.00 -0.24 -0.04 0.95 -1.15 2bdrA1 VAL 141 H -0.25 0.46 0.27 -0.55 8.24 8.17 2bdrA1 VAL 141 HA -0.10 0.40 1.13 -0.75 4.13 4.80 2bdrA1 VAL 141 HB -0.07 -0.09 0.12 -0.04 2.12 2.04 2bdrA1 VAL 141 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 2bdrA1 VAL 141 HG23 -0.07 0.00 -0.22 -0.04 0.95 0.62 2bdrA1 ASP 142 H -0.07 0.48 0.25 -0.55 8.40 8.51 2bdrA1 ASP 142 HA -0.03 0.24 0.75 -0.75 4.63 4.83 2bdrA1 ASP 142 HB2 -0.09 -0.04 0.25 -0.04 2.71 2.79 2bdrA1 ASP 142 HB3 -0.07 -0.01 0.09 -0.04 2.70 2.66 2bdrA1 ARG 143 H -0.06 0.25 0.19 -0.55 8.46 8.30 2bdrA1 ARG 143 HA -0.03 0.22 0.85 -0.75 4.34 4.62 2bdrA1 ARG 143 HB2 -0.01 0.04 0.11 -0.04 1.90 2.00 2bdrA1 ARG 143 HB3 -0.04 -0.01 0.08 -0.04 1.80 1.79 2bdrA1 ARG 143 HG2 -0.02 0.03 -0.06 -0.04 1.67 1.58 2bdrA1 ARG 143 HG3 -0.01 -0.02 0.08 -0.04 1.67 1.69 2bdrA1 ARG 143 HD2 -0.03 -0.03 -0.28 -0.04 3.22 2.85 2bdrA1 ARG 143 HD3 -0.03 -0.05 -0.62 -0.04 3.22 2.49 2bdrA1 SER 144 H -0.02 0.77 0.38 -0.55 8.46 9.05 2bdrA1 SER 144 HA -0.03 0.15 0.91 -0.75 4.49 4.78 2bdrA1 SER 144 HB2 -0.02 -0.00 -0.06 -0.04 3.95 3.83 2bdrA1 SER 144 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.01 2bdrA1 GLY 145 H -0.02 0.37 0.18 -0.55 8.43 8.41 2bdrA1 GLY 145 HA2 -0.01 0.04 0.39 -0.51 4.01 3.93 2bdrA1 GLY 145 HA3 -0.01 0.03 0.39 -0.51 4.01 3.91 2bdrA1 SER 146 H -0.01 0.06 0.12 -0.55 8.46 8.09 2bdrA1 SER 146 HA -0.00 0.17 0.66 -0.75 4.49 4.56 2bdrA1 SER 146 HB2 -0.00 -0.05 0.14 -0.04 3.95 4.00 2bdrA1 SER 146 HB3 -0.00 0.01 0.08 -0.04 3.93 3.97 2bdrA1 GLY 147 H -0.00 0.06 0.14 -0.55 8.43 8.09 2bdrA1 GLY 147 HA2 0.00 -0.01 0.33 -0.51 4.01 3.83 2bdrA1 GLY 147 HA3 -0.00 0.17 0.60 -0.51 4.01 4.26 2bdrA1 ASN 148 H 0.00 0.13 0.12 -0.55 8.53 8.24 2bdrA1 ASN 148 HA 0.01 0.12 0.72 -0.75 4.76 4.85 2bdrA1 ASN 148 HB2 0.01 0.02 0.08 -0.04 2.88 2.95 2bdrA1 ASN 148 HB3 0.01 -0.01 0.18 -0.04 2.79 2.93 2bdrA1 ASN 148 HD21 0.01 0.04 -0.11 -0.04 7.03 6.93 2bdrA1 ASN 148 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 2bdrA1 ASN 149 H 0.01 0.23 0.10 -0.55 8.53 8.32 2bdrA1 ASN 149 HA 0.02 0.13 0.99 -0.75 4.76 5.14 2bdrA1 ASN 149 HB2 -0.02 0.05 -0.23 -0.04 2.88 2.65 2bdrA1 ASN 149 HB3 -0.04 0.07 0.07 -0.04 2.79 2.84 2bdrA1 ASN 149 HD21 -0.16 0.00 -0.01 -0.04 7.03 6.82 2bdrA1 ASN 149 HD22 -0.16 0.11 0.02 -0.04 7.74 7.66 2bdrA1 CYS 150 H 0.04 0.07 -0.18 -0.55 8.50 7.89 2bdrA1 CYS 150 HA 0.13 0.45 0.64 -0.75 4.58 5.05 2bdrA1 CYS 150 HB2 0.22 0.18 0.09 -0.04 2.97 3.42 2bdrA1 CYS 150 HB3 0.09 -0.13 0.00 -0.04 2.97 2.89 2bdrA1 ASP 151 H -0.11 0.54 0.28 -0.55 8.40 8.56 2bdrA1 ASP 151 HA 0.05 0.11 0.93 -0.75 4.63 4.96 2bdrA1 ASP 151 HB2 -0.26 -0.00 0.09 -0.04 2.71 2.49 2bdrA1 ASP 151 HB3 0.16 0.10 -0.00 -0.04 2.70 2.92 2bdrA1 GLU 152 H 0.13 0.16 0.21 -0.55 8.60 8.56 2bdrA1 GLU 152 HA 0.11 0.34 1.08 -0.75 4.29 5.07 2bdrA1 GLU 152 HB2 0.14 -0.09 0.11 -0.04 2.09 2.22 2bdrA1 GLU 152 HB3 -0.04 0.07 -0.05 -0.04 1.99 1.93 2bdrA1 GLU 152 HG2 0.00 0.09 -0.08 -0.04 2.34 2.30 2bdrA1 GLU 152 HG3 0.06 -0.06 -0.29 -0.04 2.34 2.01 2bdrA1 HIS 153 H -0.02 0.90 0.33 -0.55 8.41 9.08 2bdrA1 HIS 153 HA -0.08 0.05 1.00 -0.75 4.63 4.86 2bdrA1 HIS 153 HB2 -0.39 -0.04 -0.09 -0.04 3.26 2.70 2bdrA1 HIS 153 HB3 -0.80 0.09 0.10 -0.04 3.20 2.54 2bdrA1 HIS 153 HD2 -0.19 -0.02 0.03 -0.04 6.97 6.75 2bdrA1 HIS 153 HE1 -0.19 -0.10 -0.18 -0.04 7.75 7.23 2bdrA1 TYR 154 H -0.31 0.09 0.14 -0.55 8.29 7.66 2bdrA1 TYR 154 HA -0.21 0.37 1.11 -0.75 4.56 5.07 2bdrA1 TYR 154 HB2 -0.18 -0.12 0.14 -0.04 3.06 2.85 2bdrA1 TYR 154 HB3 -0.09 0.10 0.04 -0.04 2.98 3.00 2bdrA1 TYR 154 HD2 -0.08 0.02 -0.06 -0.04 7.15 6.99 2bdrA1 TYR 154 HE2 -0.02 -0.03 -0.09 -0.04 6.85 6.67 2bdrA1 PHE 155 H -0.04 0.52 0.18 -0.55 8.34 8.44 2bdrA1 PHE 155 HA 0.10 -0.04 0.46 -0.75 4.62 4.39 2bdrA1 PHE 155 HB2 0.02 0.11 0.03 -0.04 3.15 3.27 2bdrA1 PHE 155 HB3 0.02 -0.14 0.09 -0.04 3.06 2.99 2bdrA1 PHE 155 HD2 0.01 -0.07 -0.12 -0.04 7.28 7.05 2bdrA1 PHE 155 HE2 -0.15 0.03 -0.24 -0.04 7.38 6.98 2bdrA1 PHE 155 HZ -0.18 -0.08 -0.27 -0.04 7.32 6.75 2bdrA1 THR 156 H 0.20 0.03 0.17 -0.55 8.28 8.13 2bdrA1 THR 156 HA 0.06 0.14 0.53 -0.75 4.39 4.37 2bdrA1 THR 156 HB 0.04 -0.08 0.16 -0.04 4.32 4.40 2bdrA1 THR 156 HG23 0.05 0.03 0.06 -0.04 1.22 1.32 2bdrA1 GLU 157 H 0.03 0.09 0.14 -0.55 8.60 8.32 2bdrA1 GLU 157 HA 0.04 0.19 0.33 -0.75 4.29 4.10 2bdrA1 GLU 157 HB2 0.01 -0.10 0.14 -0.04 2.09 2.10 2bdrA1 GLU 157 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 2bdrA1 GLU 157 HG2 0.03 0.09 0.04 -0.04 2.34 2.46 2bdrA1 GLU 157 HG3 0.02 -0.04 0.09 -0.04 2.34 2.36 2bdrA1 GLU 158 H 0.01 -0.02 -0.16 -0.55 8.60 7.89 2bdrA1 GLU 158 HA -0.01 0.15 0.42 -0.75 4.29 4.10 2bdrA1 GLU 158 HB2 0.00 -0.08 0.02 -0.04 2.09 1.99 2bdrA1 GLU 158 HB3 -0.01 0.05 0.03 -0.04 1.99 2.01 2bdrA1 GLU 158 HG2 -0.01 0.06 -0.00 -0.04 2.34 2.35 2bdrA1 GLU 158 HG3 0.00 -0.07 0.02 -0.04 2.34 2.24 2bdrA1 GLN 159 H 0.02 0.18 -0.63 -0.55 8.47 7.49 2bdrA1 GLN 159 HA -0.12 0.17 0.61 -0.75 4.36 4.27 2bdrA1 GLN 159 HB2 0.12 -0.02 0.13 -0.04 2.15 2.34 2bdrA1 GLN 159 HB3 -0.14 0.00 0.12 -0.04 2.02 1.96 2bdrA1 GLN 159 HG2 -0.01 0.03 -0.06 -0.04 2.40 2.32 2bdrA1 GLN 159 HG3 0.03 -0.12 -0.11 -0.04 2.39 2.14 2bdrA1 GLN 159 HE21 0.07 0.02 0.01 -0.04 6.97 7.04 2bdrA1 GLN 159 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 2bdrA1 LEU 161 HA -0.12 0.22 0.19 -0.75 4.35 3.88 2bdrA1 LEU 161 HB2 -0.11 -0.16 0.06 -0.04 1.64 1.38 2bdrA1 LEU 161 HB3 -0.12 -0.04 0.01 -0.04 1.64 1.45 2bdrA1 LEU 161 HG -0.18 -0.07 0.01 -0.04 1.64 1.36 2bdrA1 LEU 161 HD13 -0.21 0.02 -0.16 -0.04 0.93 0.54 2bdrA1 LEU 161 HD23 -0.52 -0.01 0.58 -0.04 0.89 0.90 2bdrA1 ILE 162 H -0.07 0.55 0.29 -0.55 8.25 8.47 2bdrA1 ILE 162 HA -0.05 0.26 1.06 -0.75 4.18 4.70 2bdrA1 ILE 162 HB -0.05 -0.09 0.03 -0.04 1.89 1.74 2bdrA1 ILE 162 HG12 -0.03 -0.09 -0.12 -0.04 1.49 1.21 2bdrA1 ILE 162 HG13 -0.03 0.06 -0.18 -0.04 1.21 1.03 2bdrA1 ILE 162 HG23 -0.04 -0.03 -0.24 -0.04 0.93 0.58 2bdrA1 ILE 162 HD13 -0.04 -0.04 -0.27 -0.04 0.88 0.49 2bdrA1 LEU 163 H -0.07 0.83 0.28 -0.55 8.37 8.87 2bdrA1 LEU 163 HA -0.09 0.13 0.85 -0.75 4.35 4.48 2bdrA1 LEU 163 HB2 -0.11 0.03 -0.05 -0.04 1.64 1.48 2bdrA1 LEU 163 HB3 -0.09 -0.05 0.21 -0.04 1.64 1.67 2bdrA1 LEU 163 HG -0.09 -0.02 -0.20 -0.04 1.64 1.30 2bdrA1 LEU 163 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.71 2bdrA1 LEU 163 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.65 2bdrA1 ASN 164 H -0.11 0.28 -0.04 -0.55 8.53 8.11 2bdrA1 ASN 164 HA -0.12 0.18 0.95 -0.75 4.76 5.01 2bdrA1 ASN 164 HB2 -0.06 -0.03 -0.15 -0.04 2.88 2.59 2bdrA1 ASN 164 HB3 -0.11 0.02 0.12 -0.04 2.79 2.78 2bdrA1 ASN 164 HD21 0.14 -0.04 -0.03 -0.04 7.03 7.07 2bdrA1 ASN 164 HD22 0.05 -0.02 -0.02 -0.04 7.74 7.71 2bdrA1 PRO 165 HA -0.23 0.08 0.46 -0.51 4.44 4.24 2bdrA1 PRO 165 HB2 -0.06 -0.03 -0.07 -0.04 2.28 2.08 2bdrA1 PRO 165 HB3 -0.08 0.03 -0.02 -0.04 2.02 1.91 2bdrA1 PRO 165 HG2 -0.07 0.01 -0.00 -0.04 2.03 1.93 2bdrA1 PRO 165 HG3 -0.05 0.07 -0.04 -0.04 2.03 1.96 2bdrA1 PRO 165 HD2 -0.10 0.16 0.08 -0.04 3.68 3.78 2bdrA1 PRO 165 HD3 -0.10 0.08 -0.29 -0.04 3.65 3.30 2bdrA1 HIS 166 H -0.06 0.16 0.06 -0.55 8.41 8.02 2bdrA1 HIS 166 HA -0.00 0.25 0.69 -0.75 4.63 4.81 2bdrA1 HIS 166 HB2 -0.01 -0.00 0.07 -0.04 3.26 3.28 2bdrA1 HIS 166 HB3 -0.01 -0.03 0.05 -0.04 3.20 3.17 2bdrA1 HIS 166 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.88 2bdrA1 HIS 166 HE1 -0.01 -0.05 -0.08 -0.04 7.75 7.57