============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 24 0.840 -12.127 72.146 60.737 -99.200 -91.000 HIS 28 0.900 -6.622 74.964 49.470 -99.200 -91.000 PHE 35 1.000 2.354 83.468 41.770 -99.200 -91.000 TYR 52 0.840 10.687 85.294 38.033 -99.200 -91.000 PHE 81 1.000 -5.677 83.946 56.971 -99.200 -91.000 PHE 86 1.000 2.727 84.840 51.082 -99.200 -91.000 TYR 103 0.840 -5.728 92.831 55.233 -99.200 -91.000 TYR 109 0.840 -1.621 76.882 67.081 -99.200 -91.000 TYR 137 0.840 -8.547 62.469 40.914 -99.200 -91.000 HIS 138 0.900 1.220 59.086 42.617 -99.200 -91.000 PHE 141 1.000 2.550 56.945 45.904 -99.200 -91.000 TYR 158 0.840 -3.928 69.970 33.830 -99.200 -91.000 PHE 185 1.000 9.402 84.652 61.044 -99.200 -91.000 TYR 186 0.840 5.759 80.950 59.975 -99.200 -91.000 TYR 191 0.840 2.916 81.587 64.688 -99.200 -91.000 TYR 205 0.840 -8.963 66.564 57.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oriB1 MET 1 HA -0.14 -0.07 0.27 -0.75 4.52 3.83 2oriB1 MET 1 HB2 -0.15 -0.11 -0.09 -0.04 2.15 1.76 2oriB1 MET 1 HB3 -0.11 0.13 0.05 -0.04 2.03 2.05 2oriB1 MET 1 HG2 -0.08 0.10 0.03 -0.04 2.63 2.64 2oriB1 MET 1 HG3 -0.13 -0.09 -0.05 -0.04 2.56 2.25 2oriB1 MET 1 HE3 -0.19 0.09 -0.15 -0.04 2.10 1.81 2oriB1 ASN 2 H -0.26 0.15 0.15 -0.55 8.53 8.02 2oriB1 ASN 2 HA -1.19 0.07 0.90 -0.75 4.76 3.78 2oriB1 ASN 2 HB2 -0.28 -0.05 0.17 -0.04 2.88 2.68 2oriB1 ASN 2 HB3 -0.58 -0.00 -0.07 -0.04 2.79 2.10 2oriB1 ASN 2 HD21 -0.06 -0.00 -0.09 -0.04 7.03 6.83 2oriB1 ASN 2 HD22 -0.11 0.64 -0.18 -0.04 7.74 8.05 2oriB1 LEU 3 H -0.41 0.72 0.40 -0.55 8.37 8.53 2oriB1 LEU 3 HA -0.10 0.25 1.29 -0.75 4.35 5.04 2oriB1 LEU 3 HB2 -0.05 -0.01 0.07 -0.04 1.64 1.61 2oriB1 LEU 3 HB3 -0.04 -0.05 0.04 -0.04 1.64 1.56 2oriB1 LEU 3 HG -0.17 0.01 -0.51 -0.04 1.64 0.93 2oriB1 LEU 3 HD13 -0.11 -0.01 -0.13 -0.04 0.93 0.64 2oriB1 LEU 3 HD23 -0.05 -0.00 -0.08 -0.04 0.89 0.72 2oriB1 VAL 4 H -0.01 0.46 0.41 -0.55 8.24 8.55 2oriB1 VAL 4 HA 0.12 0.19 1.01 -0.75 4.13 4.69 2oriB1 VAL 4 HB -0.07 -0.05 0.11 -0.04 2.12 2.07 2oriB1 VAL 4 HG13 0.06 -0.02 -0.29 -0.04 0.97 0.68 2oriB1 VAL 4 HG23 0.13 0.01 -0.10 -0.04 0.95 0.95 2oriB1 LEU 5 H 0.09 0.57 0.26 -0.55 8.37 8.75 2oriB1 LEU 5 HA 0.04 0.26 0.99 -0.75 4.35 4.87 2oriB1 LEU 5 HB2 0.07 0.25 0.25 -0.04 1.64 2.17 2oriB1 LEU 5 HB3 0.07 -0.21 0.06 -0.04 1.64 1.52 2oriB1 LEU 5 HG 0.03 -0.04 0.03 -0.04 1.64 1.63 2oriB1 LEU 5 HD13 0.01 0.04 -0.08 -0.04 0.93 0.87 2oriB1 LEU 5 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 2oriB1 MET 6 H 0.04 0.79 0.40 -0.55 8.47 9.16 2oriB1 MET 6 HA 0.07 0.08 0.80 -0.75 4.52 4.72 2oriB1 MET 6 HB2 0.07 -0.04 0.05 -0.04 2.15 2.19 2oriB1 MET 6 HB3 0.08 0.09 -0.23 -0.04 2.03 1.93 2oriB1 MET 6 HG2 0.05 0.11 -0.31 -0.04 2.63 2.44 2oriB1 MET 6 HG3 0.06 -0.11 -0.25 -0.04 2.56 2.22 2oriB1 MET 6 HE3 0.08 -0.01 -0.14 -0.04 2.10 1.98 2oriB1 GLY 7 H 0.05 0.30 0.17 -0.55 8.43 8.41 2oriB1 GLY 7 HA2 0.04 0.04 0.34 -0.51 4.01 3.91 2oriB1 GLY 7 HA3 0.04 0.12 0.58 -0.51 4.01 4.25 2oriB1 LEU 8 H 0.03 0.16 0.16 -0.55 8.37 8.17 2oriB1 LEU 8 HA 0.03 0.14 0.49 -0.75 4.35 4.26 2oriB1 LEU 8 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 2oriB1 LEU 8 HB3 0.03 0.10 0.10 -0.04 1.64 1.83 2oriB1 LEU 8 HG 0.03 -0.07 0.06 -0.04 1.64 1.61 2oriB1 LEU 8 HD13 0.02 0.02 0.08 -0.04 0.93 1.01 2oriB1 LEU 8 HD23 0.02 0.02 -0.03 -0.04 0.89 0.87 2oriB1 PRO 9 HA 0.05 -0.05 0.44 -0.51 4.44 4.36 2oriB1 PRO 9 HB2 0.04 0.03 0.04 -0.04 2.28 2.34 2oriB1 PRO 9 HB3 0.04 0.05 0.04 -0.04 2.02 2.11 2oriB1 PRO 9 HG2 0.03 0.09 -0.22 -0.04 2.03 1.89 2oriB1 PRO 9 HG3 0.04 0.05 0.06 -0.04 2.03 2.15 2oriB1 PRO 9 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 2oriB1 PRO 9 HD3 0.03 0.13 0.22 -0.04 3.65 3.99 2oriB1 GLY 10 H 0.05 0.05 0.17 -0.55 8.43 8.15 2oriB1 GLY 10 HA2 0.05 -0.02 0.29 -0.51 4.01 3.82 2oriB1 GLY 10 HA3 0.05 0.18 0.51 -0.51 4.01 4.25 2oriB1 ALA 11 H 0.03 0.52 -0.19 -0.55 8.40 8.21 2oriB1 ALA 11 HA 0.01 0.10 0.28 -0.75 4.34 3.97 2oriB1 ALA 11 HB3 0.02 -0.01 0.02 -0.04 1.41 1.39 2oriB1 GLY 12 H 0.03 -0.14 -0.24 -0.55 8.43 7.54 2oriB1 GLY 12 HA2 0.03 -0.00 0.17 -0.51 4.01 3.69 2oriB1 GLY 12 HA3 0.01 0.36 0.87 -0.51 4.01 4.74 2oriB1 LYS 13 H 0.05 0.03 0.01 -0.55 8.42 7.95 2oriB1 LYS 13 HA 0.05 0.18 0.31 -0.75 4.32 4.10 2oriB1 LYS 13 HB2 0.08 -0.09 0.02 -0.04 1.87 1.85 2oriB1 LYS 13 HB3 0.10 0.08 -0.09 -0.04 1.79 1.84 2oriB1 LYS 13 HG2 0.05 0.12 -0.19 -0.04 1.46 1.40 2oriB1 LYS 13 HG3 0.05 -0.07 -0.11 -0.04 1.46 1.30 2oriB1 LYS 13 HD2 0.09 0.03 -0.20 -0.04 1.69 1.56 2oriB1 LYS 13 HD3 0.07 -0.04 -0.31 -0.04 1.68 1.36 2oriB1 LYS 13 HE2 0.08 -0.09 -0.08 -0.04 2.99 2.85 2oriB1 LYS 13 HE3 0.09 -0.03 -0.10 -0.04 2.99 2.90 2oriB1 GLY 14 H 0.07 0.05 -0.13 -0.55 8.43 7.88 2oriB1 GLY 14 HA2 0.25 0.13 0.41 -0.51 4.01 4.30 2oriB1 GLY 14 HA3 0.09 0.08 0.24 -0.51 4.01 3.90 2oriB1 THR 15 H 0.03 0.00 -0.29 -0.55 8.28 7.47 2oriB1 THR 15 HA -0.03 0.07 0.39 -0.75 4.39 4.07 2oriB1 THR 15 HB 0.00 0.09 0.11 -0.04 4.32 4.48 2oriB1 THR 15 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.09 2oriB1 GLN 16 H 0.01 0.57 -0.12 -0.55 8.47 8.38 2oriB1 GLN 16 HA -0.05 0.06 0.54 -0.75 4.36 4.16 2oriB1 GLN 16 HB2 0.03 0.05 0.06 -0.04 2.15 2.24 2oriB1 GLN 16 HB3 0.08 -0.00 -0.02 -0.04 2.02 2.04 2oriB1 GLN 16 HG2 0.02 0.08 0.03 -0.04 2.40 2.50 2oriB1 GLN 16 HG3 0.05 -0.01 -0.08 -0.04 2.39 2.31 2oriB1 GLN 16 HE21 0.07 0.17 0.09 -0.04 6.97 7.27 2oriB1 GLN 16 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 2oriB1 GLY 17 H -0.04 0.54 -0.17 -0.55 8.43 8.21 2oriB1 GLY 17 HA2 -0.22 0.04 0.33 -0.51 4.01 3.65 2oriB1 GLY 17 HA3 -0.53 0.05 0.29 -0.51 4.01 3.30 2oriB1 GLU 18 H -0.04 0.45 -0.29 -0.55 8.60 8.18 2oriB1 GLU 18 HA 0.03 0.04 0.41 -0.75 4.29 4.02 2oriB1 GLU 18 HB2 0.02 0.02 0.11 -0.04 2.09 2.19 2oriB1 GLU 18 HB3 -0.06 0.12 0.12 -0.04 1.99 2.12 2oriB1 GLU 18 HG2 -0.05 0.02 -0.16 -0.04 2.34 2.11 2oriB1 GLU 18 HG3 0.00 0.00 0.02 -0.04 2.34 2.33 2oriB1 ARG 19 H -0.19 0.28 -0.23 -0.55 8.46 7.76 2oriB1 ARG 19 HA -0.25 0.04 0.46 -0.75 4.34 3.85 2oriB1 ARG 19 HB2 -0.76 0.10 0.15 -0.04 1.90 1.35 2oriB1 ARG 19 HB3 -1.36 -0.02 0.02 -0.04 1.80 0.41 2oriB1 ARG 19 HG2 -0.29 -0.02 0.01 -0.04 1.67 1.33 2oriB1 ARG 19 HG3 -0.23 0.02 0.05 -0.04 1.67 1.47 2oriB1 ARG 19 HD2 -0.23 0.03 -0.00 -0.04 3.22 2.97 2oriB1 ARG 19 HD3 -0.37 -0.03 -0.02 -0.04 3.22 2.76 2oriB1 ILE 20 H -0.10 0.48 -0.16 -0.55 8.25 7.91 2oriB1 ILE 20 HA 0.37 0.03 0.36 -0.75 4.18 4.19 2oriB1 ILE 20 HB -0.02 0.06 0.12 -0.04 1.89 2.01 2oriB1 ILE 20 HG12 0.29 -0.02 -0.06 -0.04 1.49 1.66 2oriB1 ILE 20 HG13 0.18 0.18 0.01 -0.04 1.21 1.54 2oriB1 ILE 20 HG23 0.10 0.01 -0.26 -0.04 0.93 0.73 2oriB1 ILE 20 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.67 2oriB1 VAL 21 H -0.03 0.57 -0.07 -0.55 8.24 8.17 2oriB1 VAL 21 HA 0.07 0.01 0.34 -0.75 4.13 3.79 2oriB1 VAL 21 HB 0.05 0.04 0.01 -0.04 2.12 2.18 2oriB1 VAL 21 HG13 0.02 0.03 -0.04 -0.04 0.97 0.94 2oriB1 VAL 21 HG23 0.03 0.03 0.03 -0.04 0.95 0.99 2oriB1 GLU 22 H -0.03 0.29 -0.45 -0.55 8.60 7.87 2oriB1 GLU 22 HA -0.02 0.03 0.44 -0.75 4.29 3.99 2oriB1 GLU 22 HB2 -0.04 -0.03 0.10 -0.04 2.09 2.08 2oriB1 GLU 22 HB3 -0.07 0.11 0.16 -0.04 1.99 2.14 2oriB1 GLU 22 HG2 -0.05 0.04 -0.27 -0.04 2.34 2.01 2oriB1 GLU 22 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.25 2oriB1 ASP 23 H -0.04 0.38 -0.10 -0.55 8.40 8.09 2oriB1 ASP 23 HA -0.19 0.06 0.51 -0.75 4.63 4.26 2oriB1 ASP 23 HB2 -0.11 0.09 0.15 -0.04 2.71 2.80 2oriB1 ASP 23 HB3 -0.78 -0.02 -0.00 -0.04 2.70 1.85 2oriB1 TYR 24 H 0.04 0.46 -0.05 -0.55 8.29 8.19 2oriB1 TYR 24 HA 0.01 0.25 1.04 -0.75 4.56 5.10 2oriB1 TYR 24 HB2 0.01 -0.03 -0.05 -0.04 3.06 2.94 2oriB1 TYR 24 HB3 -0.01 0.06 0.04 -0.04 2.98 3.03 2oriB1 TYR 24 HD2 0.03 0.08 -0.03 -0.04 7.15 7.20 2oriB1 TYR 24 HE2 0.04 -0.04 -0.12 -0.04 6.85 6.69 2oriB1 GLY 25 H 0.04 0.41 -0.08 -0.55 8.43 8.25 2oriB1 GLY 25 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 2oriB1 GLY 25 HA3 0.03 0.04 0.31 -0.51 4.01 3.88 2oriB1 ILE 26 H 0.09 -0.02 -0.47 -0.55 8.25 7.30 2oriB1 ILE 26 HA 0.05 0.25 0.51 -0.75 4.18 4.24 2oriB1 ILE 26 HB 0.04 -0.04 -0.30 -0.04 1.89 1.54 2oriB1 ILE 26 HG12 0.08 -0.07 -0.20 -0.04 1.49 1.26 2oriB1 ILE 26 HG13 0.05 -0.13 -0.31 -0.04 1.21 0.78 2oriB1 ILE 26 HG23 -0.00 0.09 -0.21 -0.04 0.93 0.77 2oriB1 ILE 26 HD13 -0.04 0.01 -0.31 -0.04 0.88 0.50 2oriB1 PRO 27 HA 0.08 -0.00 0.43 -0.51 4.44 4.44 2oriB1 PRO 27 HB2 0.08 -0.07 -0.08 -0.04 2.28 2.17 2oriB1 PRO 27 HB3 0.05 -0.04 0.00 -0.04 2.02 1.99 2oriB1 PRO 27 HG2 0.07 0.03 -0.14 -0.04 2.03 1.94 2oriB1 PRO 27 HG3 0.05 0.04 0.08 -0.04 2.03 2.15 2oriB1 PRO 27 HD2 0.13 0.10 0.32 -0.04 3.68 4.19 2oriB1 PRO 27 HD3 0.07 0.27 0.28 -0.04 3.65 4.23 2oriB1 HIS 28 H 0.15 0.14 0.14 -0.55 8.41 8.30 2oriB1 HIS 28 HA 0.05 0.19 0.68 -0.75 4.63 4.81 2oriB1 HIS 28 HB2 0.03 0.09 0.06 -0.04 3.26 3.40 2oriB1 HIS 28 HB3 0.02 -0.05 0.16 -0.04 3.20 3.28 2oriB1 HIS 28 HD2 0.04 0.19 -0.18 -0.04 6.97 6.97 2oriB1 HIS 28 HE1 0.01 -0.03 0.01 -0.04 7.75 7.69 2oriB1 ILE 29 H 0.24 0.89 0.22 -0.55 8.25 9.04 2oriB1 ILE 29 HA -0.02 0.14 0.91 -0.75 4.18 4.46 2oriB1 ILE 29 HB 0.05 -0.02 0.09 -0.04 1.89 1.96 2oriB1 ILE 29 HG12 0.00 0.02 -0.30 -0.04 1.49 1.16 2oriB1 ILE 29 HG13 0.09 0.10 -0.44 -0.04 1.21 0.92 2oriB1 ILE 29 HG23 -0.10 -0.03 -0.17 -0.04 0.93 0.60 2oriB1 ILE 29 HD13 -0.06 0.01 -0.17 -0.04 0.88 0.62 2oriB1 SER 30 H -0.12 0.26 0.05 -0.55 8.46 8.11 2oriB1 SER 30 HA 0.03 0.38 1.03 -0.75 4.49 5.17 2oriB1 SER 30 HB2 -0.11 0.09 -0.00 -0.04 3.95 3.89 2oriB1 SER 30 HB3 -0.18 0.08 0.13 -0.04 3.93 3.92 2oriB1 THR 31 H 0.01 0.45 0.18 -0.55 8.28 8.37 2oriB1 THR 31 HA -0.29 0.11 0.35 -0.75 4.39 3.80 2oriB1 THR 31 HB -0.11 -0.01 -0.04 -0.04 4.32 4.11 2oriB1 THR 31 HG23 -0.23 0.02 -0.05 -0.04 1.22 0.93 2oriB1 GLY 32 H 0.06 0.16 -0.11 -0.55 8.43 8.00 2oriB1 GLY 32 HA2 0.27 0.09 0.42 -0.51 4.01 4.29 2oriB1 GLY 32 HA3 0.11 0.06 0.25 -0.51 4.01 3.93 2oriB1 ASP 33 H -0.01 0.07 -0.24 -0.55 8.40 7.67 2oriB1 ASP 33 HA 0.01 0.04 0.37 -0.75 4.63 4.31 2oriB1 ASP 33 HB2 -0.09 0.12 0.14 -0.04 2.71 2.84 2oriB1 ASP 33 HB3 -0.06 0.07 -0.04 -0.04 2.70 2.63 2oriB1 MET 34 H -0.12 0.52 -0.19 -0.55 8.47 8.13 2oriB1 MET 34 HA -0.08 0.05 0.41 -0.75 4.52 4.15 2oriB1 MET 34 HB2 -0.38 0.05 0.12 -0.04 2.15 1.90 2oriB1 MET 34 HB3 -0.24 -0.03 -0.02 -0.04 2.03 1.70 2oriB1 MET 34 HG2 -0.12 0.01 -0.00 -0.04 2.63 2.47 2oriB1 MET 34 HG3 -0.14 0.11 0.03 -0.04 2.56 2.52 2oriB1 MET 34 HE3 -0.16 0.03 -0.06 -0.04 2.10 1.87 2oriB1 PHE 35 H -0.10 0.60 -0.15 -0.55 8.34 8.13 2oriB1 PHE 35 HA 0.00 0.00 0.43 -0.75 4.62 4.30 2oriB1 PHE 35 HB2 0.02 0.11 0.18 -0.04 3.15 3.42 2oriB1 PHE 35 HB3 0.03 -0.06 -0.03 -0.04 3.06 2.96 2oriB1 PHE 35 HD2 0.02 -0.04 -0.09 -0.04 7.28 7.12 2oriB1 PHE 35 HE2 0.01 -0.03 -0.09 -0.04 7.38 7.23 2oriB1 PHE 35 HZ -0.01 -0.04 -0.06 -0.04 7.32 7.16 2oriB1 ARG 36 H 0.14 0.62 -0.07 -0.55 8.46 8.58 2oriB1 ARG 36 HA 0.10 0.00 0.44 -0.75 4.34 4.13 2oriB1 ARG 36 HB2 0.07 0.11 0.14 -0.04 1.90 2.18 2oriB1 ARG 36 HB3 0.08 -0.01 -0.00 -0.04 1.80 1.83 2oriB1 ARG 36 HG2 0.09 -0.04 0.00 -0.04 1.67 1.68 2oriB1 ARG 36 HG3 0.12 0.09 0.02 -0.04 1.67 1.86 2oriB1 ARG 36 HD2 0.12 0.01 -0.03 -0.04 3.22 3.27 2oriB1 ARG 36 HD3 0.09 -0.08 -0.05 -0.04 3.22 3.15 2oriB1 ALA 37 H 0.03 0.60 -0.15 -0.55 8.40 8.34 2oriB1 ALA 37 HA 0.02 0.05 0.42 -0.75 4.34 4.08 2oriB1 ALA 37 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 2oriB1 ALA 38 H 0.05 0.47 -0.28 -0.55 8.40 8.09 2oriB1 ALA 38 HA 0.03 0.03 0.40 -0.75 4.34 4.04 2oriB1 ALA 38 HB3 0.08 0.01 0.08 -0.04 1.41 1.53 2oriB1 MET 39 H 0.07 0.48 -0.18 -0.55 8.47 8.30 2oriB1 MET 39 HA 0.04 -0.03 0.47 -0.75 4.52 4.24 2oriB1 MET 39 HB2 0.05 0.09 0.17 -0.04 2.15 2.42 2oriB1 MET 39 HB3 0.03 -0.01 -0.00 -0.04 2.03 2.01 2oriB1 MET 39 HG2 0.04 0.06 0.03 -0.04 2.63 2.72 2oriB1 MET 39 HG3 0.09 0.16 0.08 -0.04 2.56 2.84 2oriB1 MET 39 HE3 0.03 0.00 -0.03 -0.04 2.10 2.07 2oriB1 LYS 40 H 0.03 0.66 -0.07 -0.55 8.42 8.49 2oriB1 LYS 40 HA 0.00 0.01 0.44 -0.75 4.32 4.02 2oriB1 LYS 40 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 2oriB1 LYS 40 HB3 0.01 0.09 0.20 -0.04 1.79 2.05 2oriB1 LYS 40 HG2 -0.01 0.02 -0.21 -0.04 1.46 1.23 2oriB1 LYS 40 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.40 2oriB1 LYS 40 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 2oriB1 LYS 40 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 2oriB1 LYS 40 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2oriB1 LYS 40 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 2oriB1 GLU 41 H 0.01 0.50 -0.17 -0.55 8.60 8.40 2oriB1 GLU 41 HA 0.00 0.08 0.47 -0.75 4.29 4.09 2oriB1 GLU 41 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 2oriB1 GLU 41 HB3 0.00 -0.05 0.09 -0.04 1.99 1.99 2oriB1 GLU 41 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 2oriB1 GLU 41 HG3 0.00 0.10 0.07 -0.04 2.34 2.47 2oriB1 GLU 42 H 0.01 0.19 -0.71 -0.55 8.60 7.56 2oriB1 GLU 42 HA 0.01 0.01 0.31 -0.75 4.29 3.87 2oriB1 GLU 42 HB2 0.00 0.18 -0.10 -0.04 2.09 2.14 2oriB1 GLU 42 HB3 0.01 -0.10 0.21 -0.04 1.99 2.06 2oriB1 GLU 42 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 2oriB1 GLU 42 HG3 0.00 0.18 -0.19 -0.04 2.34 2.29 2oriB1 THR 43 H 0.02 0.39 -0.00 -0.55 8.28 8.14 2oriB1 THR 43 HA 0.01 0.25 0.58 -0.75 4.39 4.48 2oriB1 THR 43 HB 0.02 -0.00 0.14 -0.04 4.32 4.44 2oriB1 THR 43 HG23 0.01 0.04 -0.04 -0.04 1.22 1.19 2oriB1 PRO 44 HA 0.02 0.11 0.43 -0.51 4.44 4.49 2oriB1 PRO 44 HB2 0.02 -0.01 0.09 -0.04 2.28 2.34 2oriB1 PRO 44 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 2oriB1 PRO 44 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 2oriB1 PRO 44 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 2oriB1 PRO 44 HD2 0.01 0.08 0.22 -0.04 3.68 3.96 2oriB1 PRO 44 HD3 0.01 0.24 0.23 -0.04 3.65 4.10 2oriB1 LEU 45 H 0.04 0.16 -0.19 -0.55 8.37 7.83 2oriB1 LEU 45 HA 0.07 0.06 0.36 -0.75 4.35 4.08 2oriB1 LEU 45 HB2 0.05 0.05 0.05 -0.04 1.64 1.76 2oriB1 LEU 45 HB3 0.06 -0.01 0.04 -0.04 1.64 1.68 2oriB1 LEU 45 HG 0.20 -0.00 -0.36 -0.04 1.64 1.44 2oriB1 LEU 45 HD13 0.21 -0.01 -0.03 -0.04 0.93 1.06 2oriB1 LEU 45 HD23 0.03 0.02 -0.07 -0.04 0.89 0.82 2oriB1 GLY 46 H 0.06 0.14 -0.36 -0.55 8.43 7.72 2oriB1 GLY 46 HA2 0.10 0.03 0.29 -0.51 4.01 3.92 2oriB1 GLY 46 HA3 0.06 0.18 -0.14 -0.51 4.01 3.59 2oriB1 LEU 47 H 0.03 0.54 -0.20 -0.55 8.37 8.20 2oriB1 LEU 47 HA 0.02 0.02 0.37 -0.75 4.35 4.01 2oriB1 LEU 47 HB2 0.02 0.06 0.02 -0.04 1.64 1.70 2oriB1 LEU 47 HB3 0.02 0.10 0.10 -0.04 1.64 1.81 2oriB1 LEU 47 HG 0.01 -0.02 -0.20 -0.04 1.64 1.39 2oriB1 LEU 47 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2oriB1 LEU 47 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2oriB1 GLU 48 H 0.04 0.45 -0.24 -0.55 8.60 8.31 2oriB1 GLU 48 HA 0.06 0.04 0.47 -0.75 4.29 4.11 2oriB1 GLU 48 HB2 0.06 0.09 0.17 -0.04 2.09 2.37 2oriB1 GLU 48 HB3 0.08 -0.08 -0.02 -0.04 1.99 1.92 2oriB1 GLU 48 HG2 0.04 0.08 0.03 -0.04 2.34 2.45 2oriB1 GLU 48 HG3 0.04 -0.05 -0.01 -0.04 2.34 2.28 2oriB1 ALA 49 H 0.04 0.63 -0.06 -0.55 8.40 8.47 2oriB1 ALA 49 HA -0.03 -0.01 0.49 -0.75 4.34 4.03 2oriB1 ALA 49 HB3 -0.21 -0.00 0.09 -0.04 1.41 1.25 2oriB1 LYS 50 H 0.02 0.70 -0.16 -0.55 8.42 8.42 2oriB1 LYS 50 HA 0.00 -0.08 0.28 -0.75 4.32 3.77 2oriB1 LYS 50 HB2 0.01 0.12 0.10 -0.04 1.87 2.06 2oriB1 LYS 50 HB3 -0.00 0.14 0.10 -0.04 1.79 1.98 2oriB1 LYS 50 HG2 -0.01 -0.04 -0.29 -0.04 1.46 1.07 2oriB1 LYS 50 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 2oriB1 LYS 50 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 2oriB1 LYS 50 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 2oriB1 LYS 50 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 2oriB1 LYS 50 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 2oriB1 SER 51 H -0.04 0.34 -0.23 -0.55 8.46 7.99 2oriB1 SER 51 HA -0.09 0.03 0.35 -0.75 4.49 4.03 2oriB1 SER 51 HB2 -0.23 -0.02 0.06 -0.04 3.95 3.72 2oriB1 SER 51 HB3 -0.13 0.05 0.10 -0.04 3.93 3.91 2oriB1 TYR 52 H 0.08 0.36 -0.26 -0.55 8.29 7.91 2oriB1 TYR 52 HA -0.04 0.07 0.55 -0.75 4.56 4.39 2oriB1 TYR 52 HB2 -0.13 0.03 0.01 -0.04 3.06 2.93 2oriB1 TYR 52 HB3 -0.07 0.05 -0.43 -0.04 2.98 2.49 2oriB1 TYR 52 HD2 -0.07 0.08 0.05 -0.04 7.15 7.17 2oriB1 TYR 52 HE2 -0.03 0.01 0.02 -0.04 6.85 6.82 2oriB1 ILE 53 H 0.04 0.51 0.03 -0.55 8.25 8.28 2oriB1 ILE 53 HA 0.01 0.09 0.35 -0.75 4.18 3.89 2oriB1 ILE 53 HB -0.01 0.07 0.03 -0.04 1.89 1.94 2oriB1 ILE 53 HG12 -0.07 -0.03 0.00 -0.04 1.49 1.35 2oriB1 ILE 53 HG13 -0.18 0.05 0.02 -0.04 1.21 1.07 2oriB1 ILE 53 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.74 2oriB1 ILE 53 HD13 -0.17 -0.02 -0.11 -0.04 0.88 0.53 2oriB1 ASP 54 H -0.00 0.70 -0.13 -0.55 8.40 8.42 2oriB1 ASP 54 HA 0.01 -0.03 0.31 -0.75 4.63 4.17 2oriB1 ASP 54 HB2 -0.02 0.12 0.02 -0.04 2.71 2.79 2oriB1 ASP 54 HB3 -0.01 -0.03 -0.04 -0.04 2.70 2.58 2oriB1 LYS 55 H -0.00 0.30 -0.44 -0.55 8.42 7.72 2oriB1 LYS 55 HA 0.00 0.10 0.73 -0.75 4.32 4.39 2oriB1 LYS 55 HB2 -0.01 0.02 0.07 -0.04 1.87 1.92 2oriB1 LYS 55 HB3 -0.01 -0.06 0.12 -0.04 1.79 1.80 2oriB1 LYS 55 HG2 -0.03 -0.05 -0.02 -0.04 1.46 1.32 2oriB1 LYS 55 HG3 -0.05 0.12 0.03 -0.04 1.46 1.52 2oriB1 LYS 55 HD2 -0.08 0.01 0.07 -0.04 1.69 1.65 2oriB1 LYS 55 HD3 -0.04 -0.07 0.03 -0.04 1.68 1.55 2oriB1 LYS 55 HE2 -0.06 -0.05 0.01 -0.04 2.99 2.85 2oriB1 LYS 55 HE3 -0.12 0.12 0.07 -0.04 2.99 3.02 2oriB1 GLY 56 H 0.02 0.36 -0.24 -0.55 8.43 8.02 2oriB1 GLY 56 HA2 0.03 0.01 0.31 -0.51 4.01 3.86 2oriB1 GLY 56 HA3 0.03 0.08 0.61 -0.51 4.01 4.21 2oriB1 GLU 57 H 0.05 0.34 -0.09 -0.55 8.60 8.35 2oriB1 GLU 57 HA 0.05 0.08 0.57 -0.75 4.29 4.23 2oriB1 GLU 57 HB2 0.17 -0.02 0.04 -0.04 2.09 2.23 2oriB1 GLU 57 HB3 0.14 -0.02 0.07 -0.04 1.99 2.14 2oriB1 GLU 57 HG2 0.03 0.02 -0.15 -0.04 2.34 2.21 2oriB1 GLU 57 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 2oriB1 LEU 58 H 0.03 0.08 0.10 -0.55 8.37 8.03 2oriB1 LEU 58 HA -0.01 0.08 0.54 -0.75 4.35 4.21 2oriB1 LEU 58 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.55 2oriB1 LEU 58 HB3 -0.02 0.05 -0.02 -0.04 1.64 1.61 2oriB1 LEU 58 HG 0.01 0.02 0.01 -0.04 1.64 1.63 2oriB1 LEU 58 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.85 2oriB1 LEU 58 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 2oriB1 VAL 59 H -0.13 0.08 0.10 -0.55 8.24 7.75 2oriB1 VAL 59 HA -0.70 0.13 0.54 -0.75 4.13 3.35 2oriB1 VAL 59 HB -0.29 -0.06 0.08 -0.04 2.12 1.81 2oriB1 VAL 59 HG13 -0.32 0.03 -0.07 -0.04 0.97 0.57 2oriB1 VAL 59 HG23 -0.77 0.02 0.05 -0.04 0.95 0.21 2oriB1 PRO 60 HA -0.16 0.05 0.34 -0.51 4.44 4.16 2oriB1 PRO 60 HB2 -0.13 -0.11 0.02 -0.04 2.28 2.02 2oriB1 PRO 60 HB3 -0.10 0.02 0.10 -0.04 2.02 2.00 2oriB1 PRO 60 HG2 -0.25 0.08 0.07 -0.04 2.03 1.89 2oriB1 PRO 60 HG3 -0.40 0.11 0.09 -0.04 2.03 1.78 2oriB1 PRO 60 HD2 -0.57 0.07 0.14 -0.04 3.68 3.28 2oriB1 PRO 60 HD3 -1.97 0.23 0.24 -0.04 3.65 2.11 2oriB1 ASP 61 H -0.04 0.16 0.14 -0.55 8.40 8.11 2oriB1 ASP 61 HA 0.05 0.11 0.42 -0.75 4.63 4.45 2oriB1 ASP 61 HB2 -0.01 0.01 0.13 -0.04 2.71 2.80 2oriB1 ASP 61 HB3 0.02 0.04 -0.05 -0.04 2.70 2.67 2oriB1 GLU 62 H -0.00 0.12 -0.08 -0.55 8.60 8.09 2oriB1 GLU 62 HA 0.02 0.09 0.30 -0.75 4.29 3.95 2oriB1 GLU 62 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 2oriB1 GLU 62 HB3 0.00 -0.03 0.06 -0.04 1.99 1.98 2oriB1 GLU 62 HG2 0.01 0.02 -0.24 -0.04 2.34 2.09 2oriB1 GLU 62 HG3 0.01 0.03 0.00 -0.04 2.34 2.33 2oriB1 VAL 63 H 0.01 0.13 -0.21 -0.55 8.24 7.61 2oriB1 VAL 63 HA 0.03 0.11 0.40 -0.75 4.13 3.91 2oriB1 VAL 63 HB 0.03 0.01 0.04 -0.04 2.12 2.15 2oriB1 VAL 63 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 2oriB1 VAL 63 HG23 0.09 0.01 -0.06 -0.04 0.95 0.95 2oriB1 THR 64 H 0.08 0.33 -0.30 -0.55 8.28 7.84 2oriB1 THR 64 HA 0.15 0.03 0.34 -0.75 4.39 4.16 2oriB1 THR 64 HB 0.19 0.02 0.12 -0.04 4.32 4.62 2oriB1 THR 64 HG23 0.30 -0.02 -0.10 -0.04 1.22 1.36 2oriB1 ILE 65 H 0.10 0.81 0.02 -0.55 8.25 8.63 2oriB1 ILE 65 HA 0.05 0.00 0.40 -0.75 4.18 3.88 2oriB1 ILE 65 HB 0.06 0.10 0.09 -0.04 1.89 2.10 2oriB1 ILE 65 HG12 0.26 0.01 0.04 -0.04 1.49 1.76 2oriB1 ILE 65 HG13 0.25 -0.05 0.07 -0.04 1.21 1.43 2oriB1 ILE 65 HG23 0.06 0.01 -0.15 -0.04 0.93 0.80 2oriB1 ILE 65 HD13 0.05 -0.04 -0.16 -0.04 0.88 0.69 2oriB1 GLY 66 H 0.01 0.49 -0.28 -0.55 8.43 8.10 2oriB1 GLY 66 HA2 -0.02 0.02 0.34 -0.51 4.01 3.83 2oriB1 GLY 66 HA3 -0.01 0.07 0.30 -0.51 4.01 3.86 2oriB1 ILE 67 H -0.07 0.53 -0.11 -0.55 8.25 8.06 2oriB1 ILE 67 HA -0.08 0.06 0.45 -0.75 4.18 3.85 2oriB1 ILE 67 HB -0.16 -0.03 0.05 -0.04 1.89 1.71 2oriB1 ILE 67 HG12 -0.18 0.20 0.16 -0.04 1.49 1.63 2oriB1 ILE 67 HG13 -0.31 0.01 -0.22 -0.04 1.21 0.65 2oriB1 ILE 67 HG23 -0.03 0.07 0.02 -0.04 0.93 0.94 2oriB1 ILE 67 HD13 -0.58 -0.04 -0.06 -0.04 0.88 0.17 2oriB1 VAL 68 H -0.26 0.38 -0.31 -0.55 8.24 7.50 2oriB1 VAL 68 HA -0.30 0.02 0.42 -0.75 4.13 3.52 2oriB1 VAL 68 HB -0.58 0.11 0.15 -0.04 2.12 1.76 2oriB1 VAL 68 HG13 -0.36 0.00 -0.20 -0.04 0.97 0.37 2oriB1 VAL 68 HG23 -1.35 0.00 -0.03 -0.04 0.95 -0.46 2oriB1 LYS 69 H -0.12 0.61 -0.03 -0.55 8.42 8.33 2oriB1 LYS 69 HA 0.03 0.05 0.33 -0.75 4.32 3.97 2oriB1 LYS 69 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.82 2oriB1 LYS 69 HB3 -0.03 0.07 0.11 -0.04 1.79 1.90 2oriB1 LYS 69 HG2 0.04 0.03 -0.25 -0.04 1.46 1.24 2oriB1 LYS 69 HG3 -0.08 0.02 -0.01 -0.04 1.46 1.35 2oriB1 LYS 69 HD2 -0.05 -0.05 -0.05 -0.04 1.69 1.51 2oriB1 LYS 69 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.54 2oriB1 LYS 69 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.88 2oriB1 LYS 69 HE3 -0.14 0.03 -0.04 -0.04 2.99 2.80 2oriB1 GLU 70 H -0.05 0.38 -0.31 -0.55 8.60 8.08 2oriB1 GLU 70 HA 0.01 0.06 0.41 -0.75 4.29 4.02 2oriB1 GLU 70 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 2oriB1 GLU 70 HB3 -0.06 0.06 0.14 -0.04 1.99 2.09 2oriB1 GLU 70 HG2 -0.04 -0.06 -0.06 -0.04 2.34 2.15 2oriB1 GLU 70 HG3 -0.04 0.02 -0.36 -0.04 2.34 1.92 2oriB1 ARG 71 H -0.10 0.48 -0.12 -0.55 8.46 8.17 2oriB1 ARG 71 HA -0.08 -0.02 0.41 -0.75 4.34 3.90 2oriB1 ARG 71 HB2 -0.12 -0.01 0.12 -0.04 1.90 1.85 2oriB1 ARG 71 HB3 -0.15 0.07 0.15 -0.04 1.80 1.82 2oriB1 ARG 71 HG2 -0.11 -0.09 -0.09 -0.04 1.67 1.34 2oriB1 ARG 71 HG3 -0.10 0.07 -0.27 -0.04 1.67 1.32 2oriB1 ARG 71 HD2 -0.07 -0.00 0.07 -0.04 3.22 3.17 2oriB1 ARG 71 HD3 -0.08 -0.05 -0.01 -0.04 3.22 3.04 2oriB1 LEU 72 H -0.10 0.59 -0.21 -0.55 8.37 8.10 2oriB1 LEU 72 HA -0.20 0.05 0.41 -0.75 4.35 3.86 2oriB1 LEU 72 HB2 0.02 0.06 -0.00 -0.04 1.64 1.68 2oriB1 LEU 72 HB3 -0.21 0.05 0.01 -0.04 1.64 1.45 2oriB1 LEU 72 HG -0.25 -0.00 -0.02 -0.04 1.64 1.32 2oriB1 LEU 72 HD13 -0.24 -0.03 -0.12 -0.04 0.93 0.50 2oriB1 LEU 72 HD23 -0.80 0.00 -0.08 -0.04 0.89 -0.03 2oriB1 GLY 73 H -0.12 0.28 -0.59 -0.55 8.43 7.44 2oriB1 GLY 73 HA2 -0.78 0.13 0.54 -0.51 4.01 3.39 2oriB1 GLY 73 HA3 -0.21 -0.03 0.28 -0.51 4.01 3.54 2oriB1 LYS 74 H -0.13 0.31 -0.33 -0.55 8.42 7.71 2oriB1 LYS 74 HA -0.07 0.00 0.41 -0.75 4.32 3.91 2oriB1 LYS 74 HB2 -0.06 0.16 0.09 -0.04 1.87 2.02 2oriB1 LYS 74 HB3 -0.04 -0.19 0.07 -0.04 1.79 1.58 2oriB1 LYS 74 HG2 -0.05 -0.06 0.05 -0.04 1.46 1.37 2oriB1 LYS 74 HG3 -0.06 0.14 0.12 -0.04 1.46 1.61 2oriB1 LYS 74 HD2 -0.04 -0.06 0.02 -0.04 1.69 1.57 2oriB1 LYS 74 HD3 -0.05 0.08 0.07 -0.04 1.68 1.73 2oriB1 LYS 74 HE2 -0.03 -0.07 0.02 -0.04 2.99 2.87 2oriB1 LYS 74 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.92 2oriB1 ASP 75 H -0.04 0.09 0.18 -0.55 8.40 8.08 2oriB1 ASP 75 HA -0.04 0.20 0.40 -0.75 4.63 4.43 2oriB1 ASP 75 HB2 -0.02 -0.06 0.15 -0.04 2.71 2.74 2oriB1 ASP 75 HB3 -0.02 0.03 0.08 -0.04 2.70 2.75 2oriB1 ASP 76 H -0.02 0.02 -0.26 -0.55 8.40 7.60 2oriB1 ASP 76 HA 0.00 0.11 0.48 -0.75 4.63 4.46 2oriB1 ASP 76 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 2oriB1 ASP 76 HB3 -0.00 -0.07 0.09 -0.04 2.70 2.68 2oriB1 CYS 77 H -0.02 0.44 -0.56 -0.55 8.50 7.81 2oriB1 CYS 77 HA 0.10 0.33 0.83 -0.75 4.58 5.09 2oriB1 CYS 77 HB2 -0.06 0.28 -0.02 -0.04 2.97 3.13 2oriB1 CYS 77 HB3 0.10 -0.02 0.10 -0.04 2.97 3.11 2oriB1 GLU 78 H 0.00 0.33 -0.22 -0.55 8.60 8.16 2oriB1 GLU 78 HA 0.00 0.10 0.38 -0.75 4.29 4.02 2oriB1 GLU 78 HB2 -0.01 0.05 0.20 -0.04 2.09 2.29 2oriB1 GLU 78 HB3 0.00 -0.04 0.11 -0.04 1.99 2.02 2oriB1 GLU 78 HG2 0.00 0.01 -0.10 -0.04 2.34 2.21 2oriB1 GLU 78 HG3 -0.00 0.03 0.09 -0.04 2.34 2.41 2oriB1 ARG 79 H 0.02 0.11 -0.23 -0.55 8.46 7.81 2oriB1 ARG 79 HA 0.00 0.19 0.80 -0.75 4.34 4.57 2oriB1 ARG 79 HB2 0.01 0.05 0.00 -0.04 1.90 1.93 2oriB1 ARG 79 HB3 0.00 0.01 0.15 -0.04 1.80 1.92 2oriB1 ARG 79 HG2 0.01 -0.09 -0.06 -0.04 1.67 1.49 2oriB1 ARG 79 HG3 0.01 -0.03 -0.00 -0.04 1.67 1.61 2oriB1 ARG 79 HD2 0.00 -0.08 -0.03 -0.04 3.22 3.07 2oriB1 ARG 79 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2oriB1 GLY 80 H 0.05 0.31 -0.37 -0.55 8.43 7.87 2oriB1 GLY 80 HA2 -0.23 -0.06 0.13 -0.51 4.01 3.34 2oriB1 GLY 80 HA3 -0.13 0.40 0.87 -0.51 4.01 4.64 2oriB1 PHE 81 H -0.56 0.53 0.48 -0.55 8.34 8.24 2oriB1 PHE 81 HA 0.02 0.10 0.57 -0.75 4.62 4.55 2oriB1 PHE 81 HB2 0.02 -0.12 0.02 -0.04 3.15 3.03 2oriB1 PHE 81 HB3 0.00 0.19 -0.04 -0.04 3.06 3.16 2oriB1 PHE 81 HD2 0.01 0.07 -0.27 -0.04 7.28 7.05 2oriB1 PHE 81 HE2 0.03 0.04 -0.07 -0.04 7.38 7.34 2oriB1 PHE 81 HZ 0.03 0.09 -0.08 -0.04 7.32 7.31 2oriB1 LEU 82 H 0.22 0.65 0.16 -0.55 8.37 8.86 2oriB1 LEU 82 HA 0.11 0.21 1.01 -0.75 4.35 4.92 2oriB1 LEU 82 HB2 0.02 0.06 -0.17 -0.04 1.64 1.50 2oriB1 LEU 82 HB3 0.06 -0.01 0.10 -0.04 1.64 1.75 2oriB1 LEU 82 HG 0.02 -0.02 -0.29 -0.04 1.64 1.31 2oriB1 LEU 82 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.74 2oriB1 LEU 82 HD23 -0.28 -0.04 -0.05 -0.04 0.89 0.48 2oriB1 LEU 83 H 0.31 0.71 0.28 -0.55 8.37 9.12 2oriB1 LEU 83 HA 0.16 0.13 0.72 -0.75 4.35 4.60 2oriB1 LEU 83 HB2 0.25 0.07 0.34 -0.04 1.64 2.25 2oriB1 LEU 83 HB3 0.24 0.14 0.17 -0.04 1.64 2.14 2oriB1 LEU 83 HG 0.11 0.04 0.00 -0.04 1.64 1.74 2oriB1 LEU 83 HD13 0.20 0.00 -0.07 -0.04 0.93 1.03 2oriB1 LEU 83 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 2oriB1 ASP 84 H 0.15 0.47 0.37 -0.55 8.40 8.84 2oriB1 ASP 84 HA 0.14 0.14 0.92 -0.75 4.63 5.07 2oriB1 ASP 84 HB2 0.28 0.15 -0.25 -0.04 2.71 2.85 2oriB1 ASP 84 HB3 0.21 -0.00 -0.10 -0.04 2.70 2.77 2oriB1 GLY 85 H 0.12 0.61 0.21 -0.55 8.43 8.82 2oriB1 GLY 85 HA2 0.10 0.05 0.35 -0.51 4.01 4.00 2oriB1 GLY 85 HA3 0.12 -0.04 0.58 -0.51 4.01 4.16 2oriB1 PHE 86 H 0.21 0.31 -0.26 -0.55 8.34 8.04 2oriB1 PHE 86 HA 0.06 -0.10 0.36 -0.75 4.62 4.18 2oriB1 PHE 86 HB2 0.03 0.00 -0.15 -0.04 3.15 2.99 2oriB1 PHE 86 HB3 0.02 0.02 -0.06 -0.04 3.06 3.01 2oriB1 PHE 86 HD2 0.03 0.03 -0.24 -0.04 7.28 7.05 2oriB1 PHE 86 HE2 0.01 -0.00 -0.13 -0.04 7.38 7.22 2oriB1 PHE 86 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 2oriB1 PRO 87 HA -1.26 0.03 0.30 -0.51 4.44 2.99 2oriB1 PRO 87 HB2 -0.35 -0.01 -0.05 -0.04 2.28 1.83 2oriB1 PRO 87 HB3 -0.74 0.08 -0.30 -0.04 2.02 1.01 2oriB1 PRO 87 HG2 0.13 0.03 -0.07 -0.04 2.03 2.08 2oriB1 PRO 87 HG3 0.09 0.08 -0.01 -0.04 2.03 2.14 2oriB1 PRO 87 HD2 0.12 0.17 0.37 -0.04 3.68 4.29 2oriB1 PRO 87 HD3 0.02 0.14 0.01 -0.04 3.65 3.78 2oriB1 ARG 88 H -0.23 0.02 0.15 -0.55 8.46 7.85 2oriB1 ARG 88 HA -0.02 0.24 0.65 -0.75 4.34 4.46 2oriB1 ARG 88 HB2 0.02 0.01 0.16 -0.04 1.90 2.04 2oriB1 ARG 88 HB3 0.04 0.13 -0.17 -0.04 1.80 1.76 2oriB1 ARG 88 HG2 0.05 -0.01 0.02 -0.04 1.67 1.70 2oriB1 ARG 88 HG3 0.00 -0.05 -0.09 -0.04 1.67 1.50 2oriB1 ARG 88 HD2 0.06 -0.04 0.01 -0.04 3.22 3.21 2oriB1 ARG 88 HD3 0.04 -0.00 0.03 -0.04 3.22 3.25 2oriB1 THR 89 H -0.19 0.06 0.17 -0.55 8.28 7.78 2oriB1 THR 89 HA -0.09 0.34 0.75 -0.75 4.39 4.64 2oriB1 THR 89 HB -0.08 0.04 0.16 -0.04 4.32 4.39 2oriB1 THR 89 HG23 -0.04 0.04 -0.15 -0.04 1.22 1.02 2oriB1 VAL 90 H -0.14 0.27 0.13 -0.55 8.24 7.95 2oriB1 VAL 90 HA -0.48 0.14 0.40 -0.75 4.13 3.44 2oriB1 VAL 90 HB -0.15 -0.02 0.11 -0.04 2.12 2.01 2oriB1 VAL 90 HG13 -0.33 0.03 -0.11 -0.04 0.97 0.51 2oriB1 VAL 90 HG23 -0.13 0.04 -0.12 -0.04 0.95 0.70 2oriB1 ALA 91 H -0.15 0.12 -0.08 -0.55 8.40 7.73 2oriB1 ALA 91 HA -0.15 0.15 0.43 -0.75 4.34 4.02 2oriB1 ALA 91 HB3 -0.08 0.02 0.05 -0.04 1.41 1.37 2oriB1 GLN 92 H -0.18 0.05 -0.32 -0.55 8.47 7.47 2oriB1 GLN 92 HA -0.08 0.10 0.45 -0.75 4.36 4.07 2oriB1 GLN 92 HB2 -0.34 -0.08 0.19 -0.04 2.15 1.89 2oriB1 GLN 92 HB3 -0.81 0.06 0.05 -0.04 2.02 1.27 2oriB1 GLN 92 HG2 0.07 0.08 0.04 -0.04 2.40 2.55 2oriB1 GLN 92 HG3 -0.07 -0.06 0.03 -0.04 2.39 2.25 2oriB1 GLN 92 HE21 0.11 0.09 -0.02 -0.04 6.97 7.11 2oriB1 GLN 92 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.68 2oriB1 ALA 93 H -0.35 0.34 -0.21 -0.55 8.40 7.63 2oriB1 ALA 93 HA -0.14 0.06 0.41 -0.75 4.34 3.92 2oriB1 ALA 93 HB3 -0.70 0.04 0.07 -0.04 1.41 0.78 2oriB1 GLU 94 H -0.37 0.49 -0.07 -0.55 8.60 8.10 2oriB1 GLU 94 HA -0.00 0.09 0.45 -0.75 4.29 4.07 2oriB1 GLU 94 HB2 -0.11 0.02 0.11 -0.04 2.09 2.07 2oriB1 GLU 94 HB3 -0.02 0.01 0.04 -0.04 1.99 1.97 2oriB1 GLU 94 HG2 -0.06 0.02 0.01 -0.04 2.34 2.27 2oriB1 GLU 94 HG3 -0.53 0.21 0.09 -0.04 2.34 2.06 2oriB1 ALA 95 H -0.07 0.41 -0.24 -0.55 8.40 7.95 2oriB1 ALA 95 HA 0.01 0.04 0.46 -0.75 4.34 4.10 2oriB1 ALA 95 HB3 0.03 0.01 0.10 -0.04 1.41 1.52 2oriB1 LEU 96 H 0.04 0.50 -0.17 -0.55 8.37 8.19 2oriB1 LEU 96 HA 0.13 0.00 0.34 -0.75 4.35 4.08 2oriB1 LEU 96 HB2 0.24 -0.04 0.08 -0.04 1.64 1.87 2oriB1 LEU 96 HB3 0.13 0.12 0.12 -0.04 1.64 1.97 2oriB1 LEU 96 HG 0.18 0.02 -0.22 -0.04 1.64 1.59 2oriB1 LEU 96 HD13 0.19 -0.01 -0.04 -0.04 0.93 1.02 2oriB1 LEU 96 HD23 0.26 -0.00 -0.08 -0.04 0.89 1.03 2oriB1 GLU 97 H 0.10 0.40 -0.27 -0.55 8.60 8.28 2oriB1 GLU 97 HA 0.14 0.03 0.35 -0.75 4.29 4.05 2oriB1 GLU 97 HB2 0.11 0.18 0.18 -0.04 2.09 2.53 2oriB1 GLU 97 HB3 0.11 -0.01 -0.04 -0.04 1.99 2.01 2oriB1 GLU 97 HG2 0.25 -0.01 0.04 -0.04 2.34 2.57 2oriB1 GLU 97 HG3 0.29 0.11 0.05 -0.04 2.34 2.74 2oriB1 GLU 98 H 0.04 0.35 -0.22 -0.55 8.60 8.23 2oriB1 GLU 98 HA 0.01 0.03 0.41 -0.75 4.29 4.00 2oriB1 GLU 98 HB2 -0.00 0.13 0.16 -0.04 2.09 2.33 2oriB1 GLU 98 HB3 -0.02 -0.03 -0.00 -0.04 1.99 1.90 2oriB1 GLU 98 HG2 0.01 -0.02 0.03 -0.04 2.34 2.33 2oriB1 GLU 98 HG3 0.02 0.12 0.09 -0.04 2.34 2.54 2oriB1 ILE 99 H -0.01 0.45 -0.08 -0.55 8.25 8.06 2oriB1 ILE 99 HA -0.22 0.00 0.40 -0.75 4.18 3.61 2oriB1 ILE 99 HB 0.00 0.07 0.13 -0.04 1.89 2.05 2oriB1 ILE 99 HG12 -0.12 -0.02 0.01 -0.04 1.49 1.32 2oriB1 ILE 99 HG13 -0.04 0.05 0.05 -0.04 1.21 1.22 2oriB1 ILE 99 HG23 -0.15 0.00 -0.17 -0.04 0.93 0.57 2oriB1 ILE 99 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.70 2oriB1 LEU 100 H 0.04 0.68 -0.19 -0.55 8.37 8.35 2oriB1 LEU 100 HA 0.14 0.08 0.35 -0.75 4.35 4.16 2oriB1 LEU 100 HB2 0.11 0.03 -0.01 -0.04 1.64 1.73 2oriB1 LEU 100 HB3 0.15 0.05 -0.43 -0.04 1.64 1.37 2oriB1 LEU 100 HG 0.12 0.08 -0.03 -0.04 1.64 1.78 2oriB1 LEU 100 HD13 0.24 0.03 -0.07 -0.04 0.93 1.08 2oriB1 LEU 100 HD23 0.14 0.03 -0.11 -0.04 0.89 0.92 2oriB1 GLU 101 H 0.02 0.45 -0.22 -0.55 8.60 8.31 2oriB1 GLU 101 HA 0.04 0.03 0.44 -0.75 4.29 4.04 2oriB1 GLU 101 HB2 0.00 0.09 0.20 -0.04 2.09 2.35 2oriB1 GLU 101 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 2oriB1 GLU 101 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 2oriB1 GLU 101 HG3 0.05 0.40 0.06 -0.04 2.34 2.80 2oriB1 GLU 102 H -0.07 0.48 -0.15 -0.55 8.60 8.32 2oriB1 GLU 102 HA -0.02 0.01 0.39 -0.75 4.29 3.92 2oriB1 GLU 102 HB2 -0.10 -0.06 0.09 -0.04 2.09 1.97 2oriB1 GLU 102 HB3 -0.30 0.12 0.12 -0.04 1.99 1.89 2oriB1 GLU 102 HG2 -0.07 0.06 -0.20 -0.04 2.34 2.09 2oriB1 GLU 102 HG3 -0.04 -0.05 0.04 -0.04 2.34 2.26 2oriB1 TYR 103 H -0.02 0.39 -0.17 -0.55 8.29 7.95 2oriB1 TYR 103 HA 0.02 0.06 0.54 -0.75 4.56 4.42 2oriB1 TYR 103 HB2 0.03 -0.03 0.02 -0.04 3.06 3.04 2oriB1 TYR 103 HB3 0.03 0.06 0.01 -0.04 2.98 3.04 2oriB1 TYR 103 HD2 -0.02 -0.01 -0.13 -0.04 7.15 6.95 2oriB1 TYR 103 HE2 -0.04 -0.06 -0.08 -0.04 6.85 6.62 2oriB1 GLY 104 H 0.10 0.22 -0.62 -0.55 8.43 7.59 2oriB1 GLY 104 HA2 0.06 -0.02 0.31 -0.51 4.01 3.86 2oriB1 GLY 104 HA3 0.07 -0.00 0.45 -0.51 4.01 4.02 2oriB1 LYS 105 H 0.14 0.45 -0.09 -0.55 8.42 8.36 2oriB1 LYS 105 HA 0.07 0.22 0.73 -0.75 4.32 4.59 2oriB1 LYS 105 HB2 0.30 -0.13 -0.00 -0.04 1.87 2.00 2oriB1 LYS 105 HB3 0.31 -0.05 0.05 -0.04 1.79 2.06 2oriB1 LYS 105 HG2 0.10 0.09 -0.08 -0.04 1.46 1.53 2oriB1 LYS 105 HG3 0.13 0.13 -0.67 -0.04 1.46 1.02 2oriB1 LYS 105 HD2 0.13 -0.11 -0.10 -0.04 1.69 1.56 2oriB1 LYS 105 HD3 0.29 -0.01 -0.05 -0.04 1.68 1.87 2oriB1 LYS 105 HE2 0.02 0.02 -0.28 -0.04 2.99 2.71 2oriB1 LYS 105 HE3 0.05 0.13 0.05 -0.04 2.99 3.17 2oriB1 PRO 106 HA 0.06 -0.08 0.36 -0.51 4.44 4.27 2oriB1 PRO 106 HB2 -0.05 0.11 -0.03 -0.04 2.28 2.26 2oriB1 PRO 106 HB3 0.02 -0.05 0.02 -0.04 2.02 1.97 2oriB1 PRO 106 HG2 -0.04 0.07 -0.04 -0.04 2.03 1.98 2oriB1 PRO 106 HG3 -0.01 -0.00 -0.02 -0.04 2.03 1.96 2oriB1 PRO 106 HD2 0.02 0.23 -0.14 -0.04 3.68 3.75 2oriB1 PRO 106 HD3 0.04 0.06 -0.12 -0.04 3.65 3.58 2oriB1 ILE 107 H -0.04 -0.03 0.09 -0.55 8.25 7.72 2oriB1 ILE 107 HA -0.15 0.10 0.37 -0.75 4.18 3.74 2oriB1 ILE 107 HB -0.44 -0.06 -0.02 -0.04 1.89 1.33 2oriB1 ILE 107 HG12 0.10 -0.03 -0.02 -0.04 1.49 1.50 2oriB1 ILE 107 HG13 0.08 -0.09 -0.10 -0.04 1.21 1.05 2oriB1 ILE 107 HG23 -0.41 0.01 -0.38 -0.04 0.93 0.11 2oriB1 ILE 107 HD13 0.19 0.02 -0.21 -0.04 0.88 0.84 2oriB1 ASP 108 H -0.29 0.70 0.39 -0.55 8.40 8.66 2oriB1 ASP 108 HA -0.45 0.12 0.72 -0.75 4.63 4.27 2oriB1 ASP 108 HB2 -0.16 0.03 0.26 -0.04 2.71 2.80 2oriB1 ASP 108 HB3 -0.07 -0.02 0.05 -0.04 2.70 2.62 2oriB1 TYR 109 H -0.16 0.27 0.29 -0.55 8.29 8.13 2oriB1 TYR 109 HA -0.05 0.25 0.76 -0.75 4.56 4.76 2oriB1 TYR 109 HB2 -0.08 -0.09 -0.08 -0.04 3.06 2.77 2oriB1 TYR 109 HB3 -0.02 0.01 -0.02 -0.04 2.98 2.91 2oriB1 TYR 109 HD2 -0.02 -0.03 -0.13 -0.04 7.15 6.93 2oriB1 TYR 109 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 2oriB1 VAL 110 H 0.16 0.76 0.29 -0.55 8.24 8.90 2oriB1 VAL 110 HA -0.06 0.15 1.00 -0.75 4.13 4.47 2oriB1 VAL 110 HB -0.14 -0.05 0.05 -0.04 2.12 1.95 2oriB1 VAL 110 HG13 -0.13 -0.03 -0.31 -0.04 0.97 0.45 2oriB1 VAL 110 HG23 -0.74 0.00 -0.17 -0.04 0.95 0.00 2oriB1 ILE 111 H 0.01 0.79 0.34 -0.55 8.25 8.83 2oriB1 ILE 111 HA 0.02 0.31 0.94 -0.75 4.18 4.70 2oriB1 ILE 111 HB 0.01 -0.03 0.22 -0.04 1.89 2.05 2oriB1 ILE 111 HG12 -0.01 0.05 -0.10 -0.04 1.49 1.39 2oriB1 ILE 111 HG13 0.02 -0.01 -0.20 -0.04 1.21 0.97 2oriB1 ILE 111 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.67 2oriB1 ILE 111 HD13 -0.03 -0.00 -0.06 -0.04 0.88 0.74 2oriB1 ASN 112 H 0.03 0.72 0.29 -0.55 8.53 9.02 2oriB1 ASN 112 HA 0.04 0.13 0.76 -0.75 4.76 4.94 2oriB1 ASN 112 HB2 0.05 0.01 -0.11 -0.04 2.88 2.79 2oriB1 ASN 112 HB3 0.04 0.01 0.06 -0.04 2.79 2.86 2oriB1 ASN 112 HD21 0.03 -0.04 -0.17 -0.04 7.03 6.80 2oriB1 ASN 112 HD22 0.03 0.00 -0.10 -0.04 7.74 7.63 2oriB1 ILE 113 H 0.03 0.70 0.28 -0.55 8.25 8.71 2oriB1 ILE 113 HA 0.01 0.21 0.72 -0.75 4.18 4.37 2oriB1 ILE 113 HB 0.03 -0.11 0.12 -0.04 1.89 1.89 2oriB1 ILE 113 HG12 0.02 0.06 -0.17 -0.04 1.49 1.36 2oriB1 ILE 113 HG13 0.03 0.08 -0.10 -0.04 1.21 1.17 2oriB1 ILE 113 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.68 2oriB1 ILE 113 HD13 0.03 -0.03 -0.23 -0.04 0.88 0.61 2oriB1 GLU 114 H 0.01 0.73 0.32 -0.55 8.60 9.11 2oriB1 GLU 114 HA 0.01 0.02 0.57 -0.75 4.29 4.14 2oriB1 GLU 114 HB2 0.00 0.02 0.06 -0.04 2.09 2.14 2oriB1 GLU 114 HB3 0.00 -0.03 -0.08 -0.04 1.99 1.84 2oriB1 GLU 114 HG2 0.02 -0.03 -0.11 -0.04 2.34 2.18 2oriB1 GLU 114 HG3 0.01 0.09 -0.07 -0.04 2.34 2.33 2oriB1 VAL 115 H 0.01 0.25 0.19 -0.55 8.24 8.14 2oriB1 VAL 115 HA -0.02 0.07 0.75 -0.75 4.13 4.19 2oriB1 VAL 115 HB -0.00 -0.04 -0.04 -0.04 2.12 2.00 2oriB1 VAL 115 HG13 -0.03 0.05 -0.22 -0.04 0.97 0.73 2oriB1 VAL 115 HG23 -0.02 0.02 -0.42 -0.04 0.95 0.50 2oriB1 ASP 116 H -0.01 0.17 0.08 -0.55 8.40 8.09 2oriB1 ASP 116 HA 0.00 0.03 0.40 -0.75 4.63 4.31 2oriB1 ASP 116 HB2 -0.01 0.09 0.13 -0.04 2.71 2.88 2oriB1 ASP 116 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 2oriB1 LYS 117 H 0.01 0.17 0.24 -0.55 8.42 8.29 2oriB1 LYS 117 HA 0.02 0.13 0.45 -0.75 4.32 4.16 2oriB1 LYS 117 HB2 0.01 0.05 0.20 -0.04 1.87 2.10 2oriB1 LYS 117 HB3 0.01 -0.02 0.15 -0.04 1.79 1.89 2oriB1 LYS 117 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.35 2oriB1 LYS 117 HG3 0.02 0.03 0.09 -0.04 1.46 1.56 2oriB1 LYS 117 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 2oriB1 LYS 117 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 2oriB1 LYS 117 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2oriB1 LYS 117 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2oriB1 ASP 118 H 0.01 0.07 -0.21 -0.55 8.40 7.72 2oriB1 ASP 118 HA 0.02 0.10 0.36 -0.75 4.63 4.35 2oriB1 ASP 118 HB2 0.01 -0.01 -0.00 -0.04 2.71 2.66 2oriB1 ASP 118 HB3 0.02 0.06 0.10 -0.04 2.70 2.84 2oriB1 VAL 119 H 0.01 0.42 -0.66 -0.55 8.24 7.47 2oriB1 VAL 119 HA 0.04 0.19 0.91 -0.75 4.13 4.51 2oriB1 VAL 119 HB -0.00 -0.05 -0.10 -0.04 2.12 1.93 2oriB1 VAL 119 HG13 -0.02 0.14 -0.14 -0.04 0.97 0.91 2oriB1 VAL 119 HG23 -0.01 -0.00 0.06 -0.04 0.95 0.96 2oriB1 LEU 120 H 0.03 0.45 0.01 -0.55 8.37 8.31 2oriB1 LEU 120 HA 0.05 0.11 0.49 -0.75 4.35 4.25 2oriB1 LEU 120 HB2 0.03 0.06 0.16 -0.04 1.64 1.85 2oriB1 LEU 120 HB3 0.04 0.16 0.05 -0.04 1.64 1.85 2oriB1 LEU 120 HG 0.02 0.06 -0.07 -0.04 1.64 1.61 2oriB1 LEU 120 HD13 0.02 0.03 -0.08 -0.04 0.93 0.86 2oriB1 LEU 120 HD23 0.02 0.00 -0.29 -0.04 0.89 0.58 2oriB1 MET 121 H 0.05 0.20 -0.11 -0.55 8.47 8.05 2oriB1 MET 121 HA 0.05 0.09 0.34 -0.75 4.52 4.24 2oriB1 MET 121 HB2 0.04 0.04 0.06 -0.04 2.15 2.25 2oriB1 MET 121 HB3 0.05 0.01 0.02 -0.04 2.03 2.07 2oriB1 MET 121 HG2 0.03 0.03 -0.04 -0.04 2.63 2.61 2oriB1 MET 121 HG3 0.04 -0.00 -0.25 -0.04 2.56 2.31 2oriB1 MET 121 HE3 0.02 0.04 0.01 -0.04 2.10 2.14 2oriB1 GLU 122 H 0.09 0.15 -0.39 -0.55 8.60 7.91 2oriB1 GLU 122 HA 0.11 0.06 0.40 -0.75 4.29 4.10 2oriB1 GLU 122 HB2 0.12 0.00 0.05 -0.04 2.09 2.22 2oriB1 GLU 122 HB3 0.18 0.15 0.05 -0.04 1.99 2.33 2oriB1 GLU 122 HG2 0.24 0.03 -0.04 -0.04 2.34 2.52 2oriB1 GLU 122 HG3 0.35 0.00 -0.33 -0.04 2.34 2.32 2oriB1 ARG 123 H 0.17 0.29 -0.20 -0.55 8.46 8.16 2oriB1 ARG 123 HA 0.43 0.00 0.45 -0.75 4.34 4.47 2oriB1 ARG 123 HB2 0.11 0.10 0.17 -0.04 1.90 2.23 2oriB1 ARG 123 HB3 0.15 -0.02 0.03 -0.04 1.80 1.92 2oriB1 ARG 123 HG2 0.07 -0.09 0.02 -0.04 1.67 1.63 2oriB1 ARG 123 HG3 0.04 0.13 0.04 -0.04 1.67 1.84 2oriB1 ARG 123 HD2 0.00 0.15 -0.02 -0.04 3.22 3.31 2oriB1 ARG 123 HD3 0.01 -0.06 0.00 -0.04 3.22 3.14 2oriB1 LEU 124 H 0.12 0.43 -0.26 -0.55 8.37 8.10 2oriB1 LEU 124 HA 0.08 0.07 0.62 -0.75 4.35 4.36 2oriB1 LEU 124 HB2 0.06 0.09 0.09 -0.04 1.64 1.84 2oriB1 LEU 124 HB3 0.04 -0.03 0.01 -0.04 1.64 1.62 2oriB1 LEU 124 HG 0.07 0.12 -0.07 -0.04 1.64 1.72 2oriB1 LEU 124 HD13 0.05 -0.03 -0.21 -0.04 0.93 0.70 2oriB1 LEU 124 HD23 0.06 -0.04 -0.09 -0.04 0.89 0.77 2oriB1 THR 125 H 0.07 0.51 0.07 -0.55 8.28 8.37 2oriB1 THR 125 HA 0.00 0.18 0.57 -0.75 4.39 4.39 2oriB1 THR 125 HB 0.00 -0.04 0.09 -0.04 4.32 4.32 2oriB1 THR 125 HG23 0.03 0.06 0.06 -0.04 1.22 1.33 2oriB1 GLY 126 H 0.02 0.37 -0.26 -0.55 8.43 8.01 2oriB1 GLY 126 HA2 -0.25 0.09 0.56 -0.51 4.01 3.91 2oriB1 GLY 126 HA3 -0.63 -0.05 0.33 -0.51 4.01 3.15 2oriB1 ARG 127 H -0.06 0.21 -0.69 -0.55 8.46 7.37 2oriB1 ARG 127 HA -0.06 0.15 0.67 -0.75 4.34 4.34 2oriB1 ARG 127 HB2 0.07 0.13 0.21 -0.04 1.90 2.26 2oriB1 ARG 127 HB3 -0.01 0.13 0.18 -0.04 1.80 2.06 2oriB1 ARG 127 HG2 -0.05 -0.11 -0.31 -0.04 1.67 1.17 2oriB1 ARG 127 HG3 0.01 0.10 0.08 -0.04 1.67 1.82 2oriB1 ARG 127 HD2 -0.00 -0.07 -0.06 -0.04 3.22 3.04 2oriB1 ARG 127 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.20 2oriB1 ARG 128 H 0.01 0.58 0.30 -0.55 8.46 8.79 2oriB1 ARG 128 HA -0.10 0.24 0.77 -0.75 4.34 4.51 2oriB1 ARG 128 HB2 0.03 -0.08 -0.04 -0.04 1.90 1.77 2oriB1 ARG 128 HB3 -0.02 -0.05 -0.08 -0.04 1.80 1.60 2oriB1 ARG 128 HG2 -0.09 0.08 -0.48 -0.04 1.67 1.14 2oriB1 ARG 128 HG3 -0.06 -0.06 -0.14 -0.04 1.67 1.37 2oriB1 ARG 128 HD2 -0.04 -0.08 -0.18 -0.04 3.22 2.88 2oriB1 ARG 128 HD3 -0.07 0.21 -0.01 -0.04 3.22 3.32 2oriB1 ILE 129 H -0.29 0.74 0.32 -0.55 8.25 8.47 2oriB1 ILE 129 HA -0.00 0.25 1.09 -0.75 4.18 4.77 2oriB1 ILE 129 HB -0.16 -0.05 -0.12 -0.04 1.89 1.52 2oriB1 ILE 129 HG12 -0.01 0.09 -0.34 -0.04 1.49 1.20 2oriB1 ILE 129 HG13 -0.03 0.14 -0.26 -0.04 1.21 1.03 2oriB1 ILE 129 HG23 -0.99 0.02 -0.12 -0.04 0.93 -0.20 2oriB1 ILE 129 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.72 2oriB1 CYS 130 H 0.08 0.66 0.14 -0.55 8.50 8.83 2oriB1 CYS 130 HA 0.15 0.19 0.47 -0.75 4.58 4.64 2oriB1 CYS 130 HB2 0.22 0.10 0.05 -0.04 2.97 3.30 2oriB1 CYS 130 HB3 0.11 -0.18 0.19 -0.04 2.97 3.05 2oriB1 SER 131 H 0.21 0.70 0.25 -0.55 8.46 9.07 2oriB1 SER 131 HA 0.26 0.10 0.41 -0.75 4.49 4.51 2oriB1 SER 131 HB2 -0.05 0.00 0.10 -0.04 3.95 3.97 2oriB1 SER 131 HB3 0.10 0.06 0.08 -0.04 3.93 4.13 2oriB1 VAL 132 H 0.10 -0.16 -0.36 -0.55 8.24 7.27 2oriB1 VAL 132 HA 0.04 0.31 0.85 -0.75 4.13 4.57 2oriB1 VAL 132 HB 0.05 -0.21 0.09 -0.04 2.12 2.02 2oriB1 VAL 132 HG13 0.03 0.04 -0.14 -0.04 0.97 0.86 2oriB1 VAL 132 HG23 0.03 0.02 -0.04 -0.04 0.95 0.92 2oriB1 CYS 133 H 0.07 -0.12 0.02 -0.55 8.50 7.93 2oriB1 CYS 133 HA 0.03 0.35 0.86 -0.75 4.58 5.07 2oriB1 CYS 133 HB2 0.03 0.11 0.09 -0.04 2.97 3.16 2oriB1 CYS 133 HB3 0.04 0.01 -0.02 -0.04 2.97 2.96 2oriB1 GLY 134 H 0.08 0.16 -0.08 -0.55 8.43 8.05 2oriB1 GLY 134 HA2 0.07 0.16 0.28 -0.51 4.01 4.01 2oriB1 GLY 134 HA3 0.03 0.11 0.38 -0.51 4.01 4.03 2oriB1 THR 135 H 0.02 -0.09 -0.28 -0.55 8.28 7.39 2oriB1 THR 135 HA -0.06 0.12 0.43 -0.75 4.39 4.12 2oriB1 THR 135 HB -0.04 0.06 0.02 -0.04 4.32 4.32 2oriB1 THR 135 HG23 -0.06 -0.04 -0.09 -0.04 1.22 0.99 2oriB1 THR 136 H -0.16 0.13 0.18 -0.55 8.28 7.88 2oriB1 THR 136 HA -0.06 0.25 1.22 -0.75 4.39 5.04 2oriB1 THR 136 HB -0.01 0.12 0.06 -0.04 4.32 4.44 2oriB1 THR 136 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.05 2oriB1 TYR 137 H 0.10 0.76 0.45 -0.55 8.29 9.04 2oriB1 TYR 137 HA 0.05 0.23 0.86 -0.75 4.56 4.95 2oriB1 TYR 137 HB2 -0.01 -0.04 0.00 -0.04 3.06 2.97 2oriB1 TYR 137 HB3 0.02 0.10 0.11 -0.04 2.98 3.17 2oriB1 TYR 137 HD2 0.01 0.17 -0.22 -0.04 7.15 7.06 2oriB1 TYR 137 HE2 0.01 -0.05 -0.10 -0.04 6.85 6.67 2oriB1 HIS 138 H 0.25 0.62 -0.13 -0.55 8.41 8.60 2oriB1 HIS 138 HA 0.05 0.36 0.77 -0.75 4.63 5.05 2oriB1 HIS 138 HB2 0.13 0.11 -0.18 -0.04 3.26 3.29 2oriB1 HIS 138 HB3 0.14 -0.25 0.04 -0.04 3.20 3.09 2oriB1 HIS 138 HD2 0.15 0.29 0.06 -0.04 6.97 7.43 2oriB1 HIS 138 HE1 -0.62 0.06 -0.00 -0.04 7.75 7.14 2oriB1 LEU 139 H -0.37 0.69 0.18 -0.55 8.37 8.32 2oriB1 LEU 139 HA -0.05 0.04 0.31 -0.75 4.35 3.89 2oriB1 LEU 139 HB2 -0.23 -0.05 0.12 -0.04 1.64 1.43 2oriB1 LEU 139 HB3 -0.10 0.02 0.05 -0.04 1.64 1.57 2oriB1 LEU 139 HG -0.17 0.19 0.06 -0.04 1.64 1.68 2oriB1 LEU 139 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.79 2oriB1 LEU 139 HD23 -0.07 -0.02 0.00 -0.04 0.89 0.76 2oriB1 VAL 140 H 0.30 -0.11 -0.43 -0.55 8.24 7.45 2oriB1 VAL 140 HA -0.03 0.31 1.06 -0.75 4.13 4.71 2oriB1 VAL 140 HB -0.66 -0.08 0.03 -0.04 2.12 1.37 2oriB1 VAL 140 HG13 -0.11 0.01 -0.10 -0.04 0.97 0.72 2oriB1 VAL 140 HG23 -0.12 0.00 -0.11 -0.04 0.95 0.68 2oriB1 PHE 141 H -0.07 -0.05 -0.01 -0.55 8.34 7.65 2oriB1 PHE 141 HA -0.01 0.17 0.56 -0.75 4.62 4.59 2oriB1 PHE 141 HB2 -0.24 -0.01 0.01 -0.04 3.15 2.86 2oriB1 PHE 141 HB3 -0.11 0.01 0.06 -0.04 3.06 2.97 2oriB1 PHE 141 HD2 -0.60 0.05 -0.06 -0.04 7.28 6.63 2oriB1 PHE 141 HE2 -0.16 0.00 -0.12 -0.04 7.38 7.07 2oriB1 PHE 141 HZ -0.06 -0.01 -0.06 -0.04 7.32 7.16 2oriB1 ASN 142 H 0.24 0.27 -0.18 -0.55 8.53 8.31 2oriB1 ASN 142 HA 0.13 0.16 0.52 -0.75 4.76 4.81 2oriB1 ASN 142 HB2 0.12 0.05 -0.22 -0.04 2.88 2.79 2oriB1 ASN 142 HB3 0.17 -0.14 0.07 -0.04 2.79 2.85 2oriB1 ASN 142 HD21 -0.05 -0.01 0.06 -0.04 7.03 6.99 2oriB1 ASN 142 HD22 0.00 -0.04 0.04 -0.04 7.74 7.70 2oriB1 PRO 143 HA 0.10 -0.03 0.45 -0.51 4.44 4.45 2oriB1 PRO 143 HB2 0.00 0.11 -0.00 -0.04 2.28 2.35 2oriB1 PRO 143 HB3 0.03 0.12 0.00 -0.04 2.02 2.12 2oriB1 PRO 143 HG2 0.04 0.01 -0.04 -0.04 2.03 2.00 2oriB1 PRO 143 HG3 0.04 0.08 -0.00 -0.04 2.03 2.10 2oriB1 PRO 143 HD2 0.09 0.06 -0.05 -0.04 3.68 3.74 2oriB1 PRO 143 HD3 0.10 0.12 -0.37 -0.04 3.65 3.46 2oriB1 PRO 144 HA -0.14 0.00 0.46 -0.51 4.44 4.26 2oriB1 PRO 144 HB2 -0.32 0.23 0.00 -0.04 2.28 2.15 2oriB1 PRO 144 HB3 -1.07 -0.10 0.05 -0.04 2.02 0.86 2oriB1 PRO 144 HG2 -0.16 0.05 -0.33 -0.04 2.03 1.54 2oriB1 PRO 144 HG3 -0.28 -0.13 -0.01 -0.04 2.03 1.57 2oriB1 PRO 144 HD2 -0.08 0.10 0.09 -0.04 3.68 3.75 2oriB1 PRO 144 HD3 -0.19 0.05 0.06 -0.04 3.65 3.53 2oriB1 LYS 145 H -0.05 0.02 0.09 -0.55 8.42 7.93 2oriB1 LYS 145 HA -0.01 0.10 0.39 -0.75 4.32 4.04 2oriB1 LYS 145 HB2 -0.02 -0.10 0.17 -0.04 1.87 1.88 2oriB1 LYS 145 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.77 2oriB1 LYS 145 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 2oriB1 LYS 145 HG3 0.01 0.04 0.04 -0.04 1.46 1.50 2oriB1 LYS 145 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2oriB1 LYS 145 HD3 0.03 -0.07 0.09 -0.04 1.68 1.68 2oriB1 LYS 145 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 2oriB1 LYS 145 HE3 0.05 -0.01 0.00 -0.04 2.99 2.99 2oriB1 THR 146 H -0.06 0.04 -0.07 -0.55 8.28 7.63 2oriB1 THR 146 HA -0.04 0.21 0.65 -0.75 4.39 4.46 2oriB1 THR 146 HB -0.05 -0.05 -0.00 -0.04 4.32 4.17 2oriB1 THR 146 HG23 -0.03 0.05 -0.11 -0.04 1.22 1.09 2oriB1 PRO 147 HA -0.08 -0.00 0.42 -0.51 4.44 4.26 2oriB1 PRO 147 HB2 -0.04 0.01 -0.01 -0.04 2.28 2.20 2oriB1 PRO 147 HB3 -0.04 0.07 0.09 -0.04 2.02 2.10 2oriB1 PRO 147 HG2 -0.03 0.00 0.09 -0.04 2.03 2.05 2oriB1 PRO 147 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 2oriB1 PRO 147 HD2 -0.03 0.04 0.23 -0.04 3.68 3.88 2oriB1 PRO 147 HD3 -0.03 0.28 0.19 -0.04 3.65 4.04 2oriB1 GLY 148 H -0.09 0.11 0.13 -0.55 8.43 8.04 2oriB1 GLY 148 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.77 2oriB1 GLY 148 HA3 -0.03 0.14 0.49 -0.51 4.01 4.10 2oriB1 ILE 149 H -0.11 0.48 -0.30 -0.55 8.25 7.76 2oriB1 ILE 149 HA -0.04 0.25 0.90 -0.75 4.18 4.54 2oriB1 ILE 149 HB -0.02 0.01 -0.11 -0.04 1.89 1.73 2oriB1 ILE 149 HG12 -0.06 0.05 -0.23 -0.04 1.49 1.21 2oriB1 ILE 149 HG13 -0.07 -0.09 -0.36 -0.04 1.21 0.66 2oriB1 ILE 149 HG23 -0.02 0.03 -0.33 -0.04 0.93 0.57 2oriB1 ILE 149 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 2oriB1 CYS 150 H -0.01 0.58 0.06 -0.55 8.50 8.58 2oriB1 CYS 150 HA -0.12 0.11 0.48 -0.75 4.58 4.28 2oriB1 CYS 150 HB2 0.11 0.08 0.02 -0.04 2.97 3.14 2oriB1 CYS 150 HB3 0.06 -0.23 0.12 -0.04 2.97 2.88 2oriB1 ASP 151 H 0.13 0.18 0.19 -0.55 8.40 8.35 2oriB1 ASP 151 HA 0.01 0.14 0.45 -0.75 4.63 4.48 2oriB1 ASP 151 HB2 0.17 -0.02 0.08 -0.04 2.71 2.90 2oriB1 ASP 151 HB3 0.07 0.09 0.02 -0.04 2.70 2.84 2oriB1 LYS 152 H 0.13 -0.05 -0.09 -0.55 8.42 7.85 2oriB1 LYS 152 HA 0.04 0.22 0.54 -0.75 4.32 4.37 2oriB1 LYS 152 HB2 0.07 -0.14 0.06 -0.04 1.87 1.82 2oriB1 LYS 152 HB3 0.04 0.11 0.00 -0.04 1.79 1.90 2oriB1 LYS 152 HG2 0.04 0.11 0.00 -0.04 1.46 1.57 2oriB1 LYS 152 HG3 0.09 -0.10 0.01 -0.04 1.46 1.41 2oriB1 LYS 152 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 2oriB1 LYS 152 HD3 0.06 -0.13 0.01 -0.04 1.68 1.58 2oriB1 LYS 152 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 2oriB1 LYS 152 HE3 0.01 0.08 -0.01 -0.04 2.99 3.03 2oriB1 ASP 153 H 0.05 -0.14 -0.15 -0.55 8.40 7.61 2oriB1 ASP 153 HA 0.02 0.34 0.88 -0.75 4.63 5.12 2oriB1 ASP 153 HB2 0.03 0.07 0.08 -0.04 2.71 2.85 2oriB1 ASP 153 HB3 0.03 0.13 -0.16 -0.04 2.70 2.66 2oriB1 GLY 154 H 0.02 0.31 -0.05 -0.55 8.43 8.17 2oriB1 GLY 154 HA2 0.00 0.13 0.31 -0.51 4.01 3.94 2oriB1 GLY 154 HA3 0.01 0.12 0.40 -0.51 4.01 4.03 2oriB1 GLY 155 H 0.03 -0.17 -0.42 -0.55 8.43 7.33 2oriB1 GLY 155 HA2 0.03 0.18 0.40 -0.51 4.01 4.11 2oriB1 GLY 155 HA3 0.05 -0.11 0.25 -0.51 4.01 3.68 2oriB1 GLU 156 H 0.04 0.12 0.18 -0.55 8.60 8.39 2oriB1 GLU 156 HA 0.03 0.29 0.66 -0.75 4.29 4.52 2oriB1 GLU 156 HB2 0.02 0.02 0.17 -0.04 2.09 2.25 2oriB1 GLU 156 HB3 0.04 -0.08 0.14 -0.04 1.99 2.05 2oriB1 GLU 156 HG2 0.06 0.15 -0.10 -0.04 2.34 2.41 2oriB1 GLU 156 HG3 0.03 0.08 0.15 -0.04 2.34 2.55 2oriB1 LEU 157 H 0.03 0.61 0.21 -0.55 8.37 8.67 2oriB1 LEU 157 HA 0.12 0.16 0.67 -0.75 4.35 4.54 2oriB1 LEU 157 HB2 -0.01 -0.02 -0.09 -0.04 1.64 1.48 2oriB1 LEU 157 HB3 0.00 -0.03 -0.16 -0.04 1.64 1.41 2oriB1 LEU 157 HG -0.06 0.04 -0.67 -0.04 1.64 0.91 2oriB1 LEU 157 HD13 -0.25 -0.00 -0.24 -0.04 0.93 0.40 2oriB1 LEU 157 HD23 0.08 -0.04 -0.47 -0.04 0.89 0.43 2oriB1 TYR 158 H -0.07 0.50 0.31 -0.55 8.29 8.48 2oriB1 TYR 158 HA 0.00 0.17 0.66 -0.75 4.56 4.64 2oriB1 TYR 158 HB2 0.01 -0.02 0.11 -0.04 3.06 3.11 2oriB1 TYR 158 HB3 0.01 0.06 -0.23 -0.04 2.98 2.78 2oriB1 TYR 158 HD2 0.02 0.14 -0.18 -0.04 7.15 7.09 2oriB1 TYR 158 HE2 0.02 -0.04 -0.36 -0.04 6.85 6.43 2oriB1 GLN 159 H 0.15 0.19 0.14 -0.55 8.47 8.40 2oriB1 GLN 159 HA -0.13 0.19 0.89 -0.75 4.36 4.55 2oriB1 GLN 159 HB2 0.04 -0.05 0.09 -0.04 2.15 2.20 2oriB1 GLN 159 HB3 -0.00 0.09 0.01 -0.04 2.02 2.08 2oriB1 GLN 159 HG2 -0.04 0.24 0.02 -0.04 2.40 2.58 2oriB1 GLN 159 HG3 -0.00 -0.13 -0.08 -0.04 2.39 2.14 2oriB1 GLN 159 HE21 0.00 -0.02 0.00 -0.04 6.97 6.92 2oriB1 GLN 159 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.62 2oriB1 ARG 160 H -0.11 0.18 0.09 -0.55 8.46 8.06 2oriB1 ARG 160 HA 0.16 0.07 0.39 -0.75 4.34 4.21 2oriB1 ARG 160 HB2 -0.05 0.07 0.09 -0.04 1.90 1.96 2oriB1 ARG 160 HB3 0.03 -0.09 -0.07 -0.04 1.80 1.62 2oriB1 ARG 160 HG2 0.09 -0.06 0.01 -0.04 1.67 1.67 2oriB1 ARG 160 HG3 0.07 0.07 -0.03 -0.04 1.67 1.73 2oriB1 ARG 160 HD2 0.05 0.02 -0.06 -0.04 3.22 3.19 2oriB1 ARG 160 HD3 -0.00 0.03 -0.06 -0.04 3.22 3.15 2oriB1 ALA 161 H 0.14 0.15 0.16 -0.55 8.40 8.30 2oriB1 ALA 161 HA 0.06 0.12 0.37 -0.75 4.34 4.15 2oriB1 ALA 161 HB3 0.06 0.02 0.10 -0.04 1.41 1.54 2oriB1 ASP 162 H 0.05 0.03 -0.26 -0.55 8.40 7.67 2oriB1 ASP 162 HA 0.03 0.21 0.59 -0.75 4.63 4.70 2oriB1 ASP 162 HB2 0.03 0.05 0.10 -0.04 2.71 2.85 2oriB1 ASP 162 HB3 0.04 0.07 -0.01 -0.04 2.70 2.76 2oriB1 ASP 163 H 0.03 0.56 -0.59 -0.55 8.40 7.86 2oriB1 ASP 163 HA 0.03 0.09 0.60 -0.75 4.63 4.59 2oriB1 ASP 163 HB2 0.01 0.18 0.06 -0.04 2.71 2.91 2oriB1 ASP 163 HB3 0.01 0.12 0.13 -0.04 2.70 2.92 2oriB1 ASN 164 H 0.02 0.15 -0.38 -0.55 8.53 7.78 2oriB1 ASN 164 HA 0.01 0.18 0.65 -0.75 4.76 4.84 2oriB1 ASN 164 HB2 0.01 -0.07 0.13 -0.04 2.88 2.92 2oriB1 ASN 164 HB3 0.02 0.14 0.10 -0.04 2.79 3.00 2oriB1 ASN 164 HD21 0.02 0.05 0.08 -0.04 7.03 7.14 2oriB1 ASN 164 HD22 0.02 0.33 0.17 -0.04 7.74 8.23 2oriB1 GLU 165 H 0.01 0.19 0.16 -0.55 8.60 8.41 2oriB1 GLU 165 HA 0.02 0.09 0.34 -0.75 4.29 3.98 2oriB1 GLU 165 HB2 0.01 0.07 0.15 -0.04 2.09 2.28 2oriB1 GLU 165 HB3 0.01 -0.03 0.16 -0.04 1.99 2.09 2oriB1 GLU 165 HG2 0.01 0.01 -0.35 -0.04 2.34 1.97 2oriB1 GLU 165 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.30 2oriB1 GLU 166 H 0.01 0.11 -0.08 -0.55 8.60 8.09 2oriB1 GLU 166 HA 0.01 0.09 0.47 -0.75 4.29 4.11 2oriB1 GLU 166 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 2oriB1 GLU 166 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 2oriB1 GLU 166 HG2 0.01 0.06 -0.10 -0.04 2.34 2.26 2oriB1 GLU 166 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 2oriB1 THR 167 H 0.02 0.07 -0.20 -0.55 8.28 7.62 2oriB1 THR 167 HA 0.02 0.16 0.42 -0.75 4.39 4.23 2oriB1 THR 167 HB 0.02 0.04 0.04 -0.04 4.32 4.38 2oriB1 THR 167 HG23 0.02 -0.03 -0.20 -0.04 1.22 0.98 2oriB1 VAL 168 H 0.02 0.71 -0.11 -0.55 8.24 8.31 2oriB1 VAL 168 HA 0.03 0.04 0.38 -0.75 4.13 3.82 2oriB1 VAL 168 HB 0.03 0.05 0.00 -0.04 2.12 2.15 2oriB1 VAL 168 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.78 2oriB1 VAL 168 HG23 0.03 0.05 -0.19 -0.04 0.95 0.80 2oriB1 SER 169 H 0.02 0.51 -0.25 -0.55 8.46 8.19 2oriB1 SER 169 HA 0.02 -0.05 0.44 -0.75 4.49 4.15 2oriB1 SER 169 HB2 0.02 0.17 0.18 -0.04 3.95 4.28 2oriB1 SER 169 HB3 0.02 -0.08 0.07 -0.04 3.93 3.90 2oriB1 LYS 170 H 0.02 0.50 -0.13 -0.55 8.42 8.26 2oriB1 LYS 170 HA 0.02 -0.05 0.52 -0.75 4.32 4.05 2oriB1 LYS 170 HB2 0.01 -0.01 0.20 -0.04 1.87 2.03 2oriB1 LYS 170 HB3 0.02 0.18 0.27 -0.04 1.79 2.22 2oriB1 LYS 170 HG2 0.02 0.17 0.01 -0.04 1.46 1.61 2oriB1 LYS 170 HG3 0.02 0.00 -0.25 -0.04 1.46 1.19 2oriB1 LYS 170 HD2 0.02 -0.12 0.15 -0.04 1.69 1.70 2oriB1 LYS 170 HD3 0.01 -0.00 0.06 -0.04 1.68 1.70 2oriB1 LYS 170 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 2oriB1 LYS 170 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.90 2oriB1 ARG 171 H 0.02 0.67 -0.02 -0.55 8.46 8.59 2oriB1 ARG 171 HA 0.03 0.20 0.54 -0.75 4.34 4.35 2oriB1 ARG 171 HB2 0.03 0.09 0.20 -0.04 1.90 2.18 2oriB1 ARG 171 HB3 0.04 -0.15 0.08 -0.04 1.80 1.72 2oriB1 ARG 171 HG2 0.04 -0.05 0.09 -0.04 1.67 1.70 2oriB1 ARG 171 HG3 0.03 0.17 0.16 -0.04 1.67 1.99 2oriB1 ARG 171 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 2oriB1 ARG 171 HD3 0.03 0.04 -0.16 -0.04 3.22 3.09 2oriB1 LEU 172 H 0.03 0.59 -0.15 -0.55 8.37 8.28 2oriB1 LEU 172 HA 0.03 -0.04 0.55 -0.75 4.35 4.14 2oriB1 LEU 172 HB2 0.02 0.16 0.22 -0.04 1.64 1.99 2oriB1 LEU 172 HB3 0.02 -0.09 0.09 -0.04 1.64 1.61 2oriB1 LEU 172 HG 0.03 0.12 0.06 -0.04 1.64 1.81 2oriB1 LEU 172 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 2oriB1 LEU 172 HD23 0.03 -0.02 0.06 -0.04 0.89 0.92 2oriB1 GLU 173 H 0.02 0.57 -0.04 -0.55 8.60 8.61 2oriB1 GLU 173 HA 0.01 -0.04 0.40 -0.75 4.29 3.91 2oriB1 GLU 173 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 2oriB1 GLU 173 HB3 0.02 0.14 0.26 -0.04 1.99 2.37 2oriB1 GLU 173 HG2 0.01 -0.03 -0.22 -0.04 2.34 2.07 2oriB1 GLU 173 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 2oriB1 VAL 174 H 0.02 0.78 0.02 -0.55 8.24 8.51 2oriB1 VAL 174 HA 0.01 -0.02 0.45 -0.75 4.13 3.82 2oriB1 VAL 174 HB 0.02 0.21 0.24 -0.04 2.12 2.54 2oriB1 VAL 174 HG13 0.02 -0.06 -0.07 -0.04 0.97 0.82 2oriB1 VAL 174 HG23 0.02 -0.00 0.08 -0.04 0.95 1.01 2oriB1 ASN 175 H 0.02 0.63 -0.08 -0.55 8.53 8.55 2oriB1 ASN 175 HA 0.02 0.05 0.66 -0.75 4.76 4.73 2oriB1 ASN 175 HB2 0.03 0.16 0.23 -0.04 2.88 3.25 2oriB1 ASN 175 HB3 0.03 -0.10 0.11 -0.04 2.79 2.79 2oriB1 ASN 175 HD21 0.04 -0.06 0.04 -0.04 7.03 7.00 2oriB1 ASN 175 HD22 0.03 0.58 0.24 -0.04 7.74 8.55 2oriB1 MET 176 H 0.02 0.69 -0.04 -0.55 8.47 8.59 2oriB1 MET 176 HA 0.02 -0.05 0.51 -0.75 4.52 4.25 2oriB1 MET 176 HB2 0.02 0.14 0.22 -0.04 2.15 2.49 2oriB1 MET 176 HB3 0.01 0.11 0.18 -0.04 2.03 2.30 2oriB1 MET 176 HG2 0.01 -0.02 -0.03 -0.04 2.63 2.55 2oriB1 MET 176 HG3 0.01 -0.08 0.11 -0.04 2.56 2.56 2oriB1 MET 176 HE3 0.01 0.02 0.00 -0.04 2.10 2.09 2oriB1 LYS 177 H 0.01 0.47 -0.15 -0.55 8.42 8.19 2oriB1 LYS 177 HA 0.00 0.04 0.47 -0.75 4.32 4.08 2oriB1 LYS 177 HB2 0.00 -0.06 0.14 -0.04 1.87 1.91 2oriB1 LYS 177 HB3 0.01 0.01 0.14 -0.04 1.79 1.90 2oriB1 LYS 177 HG2 0.01 0.22 0.20 -0.04 1.46 1.84 2oriB1 LYS 177 HG3 0.00 -0.02 -0.04 -0.04 1.46 1.35 2oriB1 LYS 177 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 2oriB1 LYS 177 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 2oriB1 LYS 177 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 2oriB1 LYS 177 HE3 0.01 0.10 -0.02 -0.04 2.99 3.04 2oriB1 GLN 178 H 0.00 0.28 -0.42 -0.55 8.47 7.79 2oriB1 GLN 178 HA -0.01 0.04 0.74 -0.75 4.36 4.37 2oriB1 GLN 178 HB2 -0.00 0.12 0.22 -0.04 2.15 2.45 2oriB1 GLN 178 HB3 -0.02 0.03 0.29 -0.04 2.02 2.28 2oriB1 GLN 178 HG2 -0.00 0.25 0.12 -0.04 2.40 2.73 2oriB1 GLN 178 HG3 -0.01 -0.06 0.07 -0.04 2.39 2.35 2oriB1 GLN 178 HE21 -0.02 -0.04 0.00 -0.04 6.97 6.87 2oriB1 GLN 178 HE22 -0.01 0.09 -0.02 -0.04 7.69 7.72 2oriB1 THR 179 H 0.01 0.35 -0.22 -0.55 8.28 7.86 2oriB1 THR 179 HA 0.02 0.01 0.32 -0.75 4.39 3.99 2oriB1 THR 179 HB 0.02 0.20 0.26 -0.04 4.32 4.76 2oriB1 THR 179 HG23 0.03 -0.03 -0.18 -0.04 1.22 0.99 2oriB1 GLN 180 H 0.01 0.28 0.01 -0.55 8.47 8.23 2oriB1 GLN 180 HA 0.02 0.03 0.39 -0.75 4.36 4.04 2oriB1 GLN 180 HB2 0.01 0.02 0.12 -0.04 2.15 2.25 2oriB1 GLN 180 HB3 0.01 0.08 0.06 -0.04 2.02 2.12 2oriB1 GLN 180 HG2 0.01 0.04 -0.01 -0.04 2.40 2.39 2oriB1 GLN 180 HG3 0.01 -0.04 -0.11 -0.04 2.39 2.22 2oriB1 GLN 180 HE21 0.02 0.03 -0.03 -0.04 6.97 6.94 2oriB1 GLN 180 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 2oriB1 PRO 181 HA 0.01 0.07 0.42 -0.51 4.44 4.43 2oriB1 PRO 181 HB2 -0.03 0.01 0.03 -0.04 2.28 2.25 2oriB1 PRO 181 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 2oriB1 PRO 181 HG2 -0.01 0.15 0.10 -0.04 2.03 2.22 2oriB1 PRO 181 HG3 -0.01 0.02 0.05 -0.04 2.03 2.06 2oriB1 PRO 181 HD2 -0.00 0.17 -0.57 -0.04 3.68 3.24 2oriB1 PRO 181 HD3 0.00 0.05 0.03 -0.04 3.65 3.69 2oriB1 LEU 182 H -0.00 0.44 -0.35 -0.55 8.37 7.91 2oriB1 LEU 182 HA -0.08 -0.01 0.43 -0.75 4.35 3.94 2oriB1 LEU 182 HB2 -0.04 0.05 -0.11 -0.04 1.64 1.51 2oriB1 LEU 182 HB3 0.04 0.13 -0.00 -0.04 1.64 1.77 2oriB1 LEU 182 HG 0.20 0.02 -0.27 -0.04 1.64 1.55 2oriB1 LEU 182 HD13 -0.23 -0.04 -0.25 -0.04 0.93 0.36 2oriB1 LEU 182 HD23 0.04 -0.01 -0.41 -0.04 0.89 0.47 2oriB1 LEU 183 H 0.05 0.57 -0.04 -0.55 8.37 8.40 2oriB1 LEU 183 HA 0.14 0.02 0.37 -0.75 4.35 4.13 2oriB1 LEU 183 HB2 0.04 0.09 0.13 -0.04 1.64 1.87 2oriB1 LEU 183 HB3 0.05 -0.02 -0.01 -0.04 1.64 1.62 2oriB1 LEU 183 HG 0.06 0.20 0.01 -0.04 1.64 1.86 2oriB1 LEU 183 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 2oriB1 LEU 183 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.80 2oriB1 ASP 184 H 0.04 0.59 -0.19 -0.55 8.40 8.29 2oriB1 ASP 184 HA 0.01 0.04 0.36 -0.75 4.63 4.28 2oriB1 ASP 184 HB2 0.02 0.07 0.10 -0.04 2.71 2.87 2oriB1 ASP 184 HB3 0.00 -0.01 -0.00 -0.04 2.70 2.65 2oriB1 PHE 185 H 0.10 0.41 -0.25 -0.55 8.34 8.05 2oriB1 PHE 185 HA -0.13 0.04 0.42 -0.75 4.62 4.20 2oriB1 PHE 185 HB2 -0.18 0.03 0.16 -0.04 3.15 3.11 2oriB1 PHE 185 HB3 -0.37 0.09 0.16 -0.04 3.06 2.90 2oriB1 PHE 185 HD2 -0.69 0.01 -0.12 -0.04 7.28 6.44 2oriB1 PHE 185 HE2 -0.15 0.02 -0.09 -0.04 7.38 7.13 2oriB1 PHE 185 HZ -0.06 0.03 -0.11 -0.04 7.32 7.14 2oriB1 TYR 186 H 0.11 0.49 -0.18 -0.55 8.29 8.16 2oriB1 TYR 186 HA -0.33 0.10 0.53 -0.75 4.56 4.11 2oriB1 TYR 186 HB2 0.04 0.08 0.04 -0.04 3.06 3.18 2oriB1 TYR 186 HB3 -0.04 -0.04 -0.09 -0.04 2.98 2.77 2oriB1 TYR 186 HD2 0.01 0.02 -0.12 -0.04 7.15 7.02 2oriB1 TYR 186 HE2 0.26 0.01 -0.12 -0.04 6.85 6.95 2oriB1 SER 187 H 0.02 0.58 -0.16 -0.55 8.46 8.36 2oriB1 SER 187 HA -0.02 0.00 0.48 -0.75 4.49 4.20 2oriB1 SER 187 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 2oriB1 SER 187 HB3 -0.02 0.05 0.15 -0.04 3.93 4.07 2oriB1 GLU 188 H -0.13 0.50 -0.22 -0.55 8.60 8.21 2oriB1 GLU 188 HA -0.10 0.02 0.36 -0.75 4.29 3.83 2oriB1 GLU 188 HB2 -0.12 0.05 0.13 -0.04 2.09 2.10 2oriB1 GLU 188 HB3 -0.28 0.12 0.10 -0.04 1.99 1.90 2oriB1 GLU 188 HG2 -0.09 -0.02 0.06 -0.04 2.34 2.24 2oriB1 GLU 188 HG3 -0.11 -0.07 0.00 -0.04 2.34 2.12 2oriB1 LYS 189 H -0.33 0.17 -0.36 -0.55 8.42 7.34 2oriB1 LYS 189 HA -0.23 0.05 0.47 -0.75 4.32 3.86 2oriB1 LYS 189 HB2 -0.83 0.01 0.11 -0.04 1.87 1.12 2oriB1 LYS 189 HB3 -0.62 0.02 0.05 -0.04 1.79 1.19 2oriB1 LYS 189 HG2 -0.69 0.29 0.12 -0.04 1.46 1.13 2oriB1 LYS 189 HG3 -0.38 -0.08 -0.01 -0.04 1.46 0.95 2oriB1 LYS 189 HD2 -0.12 0.01 0.02 -0.04 1.69 1.56 2oriB1 LYS 189 HD3 -0.27 0.03 -0.03 -0.04 1.68 1.37 2oriB1 LYS 189 HE2 -0.20 -0.02 -0.02 -0.04 2.99 2.71 2oriB1 LYS 189 HE3 -0.71 -0.01 -0.02 -0.04 2.99 2.21 2oriB1 GLY 190 H -0.20 0.22 -0.47 -0.55 8.43 7.44 2oriB1 GLY 190 HA2 -0.04 0.06 0.34 -0.51 4.01 3.87 2oriB1 GLY 190 HA3 -0.03 0.14 0.65 -0.51 4.01 4.26 2oriB1 TYR 191 H -0.46 0.11 -0.18 -0.55 8.29 7.22 2oriB1 TYR 191 HA 0.16 0.34 1.06 -0.75 4.56 5.36 2oriB1 TYR 191 HB2 -0.30 -0.01 0.28 -0.04 3.06 2.99 2oriB1 TYR 191 HB3 -0.26 0.11 -0.01 -0.04 2.98 2.78 2oriB1 TYR 191 HD2 -0.13 -0.04 -0.18 -0.04 7.15 6.75 2oriB1 TYR 191 HE2 -0.10 -0.05 -0.10 -0.04 6.85 6.56 2oriB1 LEU 192 H 0.03 0.16 -0.23 -0.55 8.37 7.77 2oriB1 LEU 192 HA 0.09 0.09 0.63 -0.75 4.35 4.40 2oriB1 LEU 192 HB2 0.09 -0.10 -0.27 -0.04 1.64 1.31 2oriB1 LEU 192 HB3 0.04 0.02 -0.06 -0.04 1.64 1.61 2oriB1 LEU 192 HG 0.05 -0.01 -0.37 -0.04 1.64 1.27 2oriB1 LEU 192 HD13 0.09 0.01 -0.11 -0.04 0.93 0.88 2oriB1 LEU 192 HD23 0.06 0.01 -0.06 -0.04 0.89 0.86 2oriB1 VAL 193 H 0.07 0.72 0.34 -0.55 8.24 8.82 2oriB1 VAL 193 HA 0.02 0.17 0.87 -0.75 4.13 4.44 2oriB1 VAL 193 HB 0.01 -0.06 0.07 -0.04 2.12 2.10 2oriB1 VAL 193 HG13 -0.05 -0.00 -0.16 -0.04 0.97 0.72 2oriB1 VAL 193 HG23 0.00 0.05 -0.24 -0.04 0.95 0.72 2oriB1 ASN 194 H 0.01 0.19 0.08 -0.55 8.53 8.26 2oriB1 ASN 194 HA 0.02 0.14 0.88 -0.75 4.76 5.05 2oriB1 ASN 194 HB2 0.00 0.02 0.09 -0.04 2.88 2.95 2oriB1 ASN 194 HB3 0.01 -0.04 -0.02 -0.04 2.79 2.70 2oriB1 ASN 194 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 2oriB1 ASN 194 HD22 0.01 0.04 -0.02 -0.04 7.74 7.74 2oriB1 VAL 195 H 0.01 0.71 0.39 -0.55 8.24 8.79 2oriB1 VAL 195 HA -0.01 0.19 0.93 -0.75 4.13 4.48 2oriB1 VAL 195 HB 0.00 -0.06 -0.03 -0.04 2.12 1.99 2oriB1 VAL 195 HG13 -0.01 0.03 -0.14 -0.04 0.97 0.81 2oriB1 VAL 195 HG23 -0.02 0.04 -0.32 -0.04 0.95 0.60 2oriB1 ASN 196 H -0.01 0.20 0.10 -0.55 8.53 8.27 2oriB1 ASN 196 HA -0.01 0.06 0.58 -0.75 4.76 4.63 2oriB1 ASN 196 HB2 -0.01 0.03 0.10 -0.04 2.88 2.96 2oriB1 ASN 196 HB3 -0.01 0.03 0.16 -0.04 2.79 2.93 2oriB1 ASN 196 HD21 -0.02 0.05 -0.05 -0.04 7.03 6.97 2oriB1 ASN 196 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.69 2oriB1 GLY 197 H -0.01 0.74 0.36 -0.55 8.43 8.97 2oriB1 GLY 197 HA2 -0.01 0.13 0.63 -0.51 4.01 4.25 2oriB1 GLY 197 HA3 -0.01 0.03 0.23 -0.51 4.01 3.75 2oriB1 GLN 198 H -0.03 0.08 -0.20 -0.55 8.47 7.78 2oriB1 GLN 198 HA -0.09 0.17 0.65 -0.75 4.36 4.34 2oriB1 GLN 198 HB2 -0.04 -0.05 0.18 -0.04 2.15 2.21 2oriB1 GLN 198 HB3 -0.05 0.03 0.25 -0.04 2.02 2.21 2oriB1 GLN 198 HG2 -0.08 0.05 0.05 -0.04 2.40 2.38 2oriB1 GLN 198 HG3 -0.07 0.04 0.04 -0.04 2.39 2.35 2oriB1 GLN 198 HE21 -0.02 -0.03 0.03 -0.04 6.97 6.90 2oriB1 GLN 198 HE22 -0.04 0.08 0.02 -0.04 7.69 7.70 2oriB1 ARG 199 H -0.06 0.52 -0.38 -0.55 8.46 7.99 2oriB1 ARG 199 HA -0.05 0.12 0.56 -0.75 4.34 4.21 2oriB1 ARG 199 HB2 -0.02 0.07 -0.20 -0.04 1.90 1.71 2oriB1 ARG 199 HB3 -0.02 -0.12 0.07 -0.04 1.80 1.69 2oriB1 ARG 199 HG2 -0.03 0.04 -0.01 -0.04 1.67 1.63 2oriB1 ARG 199 HG3 -0.03 -0.10 -0.68 -0.04 1.67 0.82 2oriB1 ARG 199 HD2 -0.01 -0.03 -0.08 -0.04 3.22 3.06 2oriB1 ARG 199 HD3 -0.02 -0.01 -0.07 -0.04 3.22 3.08 2oriB1 ASP 200 H -0.02 0.13 0.12 -0.55 8.40 8.07 2oriB1 ASP 200 HA -0.03 0.14 0.43 -0.75 4.63 4.41 2oriB1 ASP 200 HB2 0.00 -0.07 0.13 -0.04 2.71 2.73 2oriB1 ASP 200 HB3 0.01 -0.03 0.10 -0.04 2.70 2.73 2oriB1 ILE 201 H -0.00 0.22 0.23 -0.55 8.25 8.15 2oriB1 ILE 201 HA 0.01 0.13 0.43 -0.75 4.18 4.00 2oriB1 ILE 201 HB 0.01 -0.01 0.16 -0.04 1.89 2.01 2oriB1 ILE 201 HG12 -0.01 0.00 0.08 -0.04 1.49 1.52 2oriB1 ILE 201 HG13 -0.01 0.01 0.16 -0.04 1.21 1.33 2oriB1 ILE 201 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.77 2oriB1 ILE 201 HD13 0.02 0.02 0.03 -0.04 0.88 0.91 2oriB1 GLN 202 H 0.03 0.10 -0.18 -0.55 8.47 7.87 2oriB1 GLN 202 HA 0.10 0.12 0.41 -0.75 4.36 4.23 2oriB1 GLN 202 HB2 0.05 0.07 0.01 -0.04 2.15 2.24 2oriB1 GLN 202 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 2oriB1 GLN 202 HG2 0.02 -0.13 0.03 -0.04 2.40 2.28 2oriB1 GLN 202 HG3 0.02 0.02 -0.10 -0.04 2.39 2.29 2oriB1 GLN 202 HE21 0.02 0.05 -0.00 -0.04 6.97 7.00 2oriB1 GLN 202 HE22 0.02 -0.05 0.00 -0.04 7.69 7.62 2oriB1 ASP 203 H 0.02 0.16 -0.35 -0.55 8.40 7.69 2oriB1 ASP 203 HA 0.01 0.11 0.52 -0.75 4.63 4.52 2oriB1 ASP 203 HB2 0.00 0.02 0.07 -0.04 2.71 2.76 2oriB1 ASP 203 HB3 -0.00 0.04 -0.02 -0.04 2.70 2.68 2oriB1 VAL 204 H 0.03 0.46 -0.19 -0.55 8.24 7.99 2oriB1 VAL 204 HA 0.01 0.10 0.41 -0.75 4.13 3.89 2oriB1 VAL 204 HB 0.04 0.09 0.15 -0.04 2.12 2.35 2oriB1 VAL 204 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 2oriB1 VAL 204 HG23 -0.01 0.11 -0.05 -0.04 0.95 0.97 2oriB1 TYR 205 H 0.15 0.56 -0.08 -0.55 8.29 8.37 2oriB1 TYR 205 HA -0.00 -0.00 0.29 -0.75 4.56 4.10 2oriB1 TYR 205 HB2 -0.00 0.02 0.10 -0.04 3.06 3.14 2oriB1 TYR 205 HB3 0.00 0.07 0.06 -0.04 2.98 3.07 2oriB1 TYR 205 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.07 2oriB1 TYR 205 HE2 0.04 0.03 -0.11 -0.04 6.85 6.77 2oriB1 ALA 206 H 0.02 0.40 -0.39 -0.55 8.40 7.90 2oriB1 ALA 206 HA -0.16 0.02 0.40 -0.75 4.34 3.85 2oriB1 ALA 206 HB3 -0.03 0.04 0.10 -0.04 1.41 1.49 2oriB1 ASP 207 H -0.06 0.44 -0.33 -0.55 8.40 7.91 2oriB1 ASP 207 HA -0.07 0.05 0.46 -0.75 4.63 4.32 2oriB1 ASP 207 HB2 -0.04 0.20 0.18 -0.04 2.71 3.02 2oriB1 ASP 207 HB3 -0.05 -0.04 -0.02 -0.04 2.70 2.55 2oriB1 VAL 208 H -0.10 0.38 -0.10 -0.55 8.24 7.87 2oriB1 VAL 208 HA -0.09 0.03 0.38 -0.75 4.13 3.70 2oriB1 VAL 208 HB -0.13 0.11 0.14 -0.04 2.12 2.20 2oriB1 VAL 208 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 2oriB1 VAL 208 HG23 0.04 0.02 -0.06 -0.04 0.95 0.90 2oriB1 LYS 209 H -0.40 0.65 -0.18 -0.55 8.42 7.93 2oriB1 LYS 209 HA -0.15 0.01 0.37 -0.75 4.32 3.79 2oriB1 LYS 209 HB2 -0.67 0.06 0.06 -0.04 1.87 1.27 2oriB1 LYS 209 HB3 -0.21 0.09 0.01 -0.04 1.79 1.64 2oriB1 LYS 209 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.39 2oriB1 LYS 209 HG3 0.12 -0.00 -0.00 -0.04 1.46 1.53 2oriB1 LYS 209 HD2 -0.11 -0.03 -0.05 -0.04 1.69 1.46 2oriB1 LYS 209 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.53 2oriB1 LYS 209 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 2oriB1 LYS 209 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 2oriB1 ASP 210 H -0.14 0.36 -0.35 -0.55 8.40 7.72 2oriB1 ASP 210 HA -0.07 0.02 0.39 -0.75 4.63 4.21 2oriB1 ASP 210 HB2 -0.09 0.16 0.17 -0.04 2.71 2.91 2oriB1 ASP 210 HB3 -0.07 -0.04 -0.00 -0.04 2.70 2.54 2oriB1 LEU 211 H -0.13 0.30 -0.45 -0.55 8.37 7.55 2oriB1 LEU 211 HA -0.16 0.10 0.61 -0.75 4.35 4.15 2oriB1 LEU 211 HB2 -0.15 -0.03 0.04 -0.04 1.64 1.45 2oriB1 LEU 211 HB3 -0.14 0.10 0.16 -0.04 1.64 1.72 2oriB1 LEU 211 HG -0.22 0.02 -0.31 -0.04 1.64 1.09 2oriB1 LEU 211 HD13 -0.49 0.00 -0.04 -0.04 0.93 0.36 2oriB1 LEU 211 HD23 -0.13 -0.02 -0.11 -0.04 0.89 0.59 2oriB1 LEU 212 H -0.18 0.54 0.10 -0.55 8.37 8.28 2oriB1 LEU 212 HA -0.24 0.05 0.29 -0.75 4.35 3.69 2oriB1 LEU 212 HB2 -0.34 0.04 0.09 -0.04 1.64 1.39 2oriB1 LEU 212 HB3 -1.10 0.03 -0.07 -0.04 1.64 0.45 2oriB1 LEU 212 HG -0.38 0.05 -0.04 -0.04 1.64 1.23 2oriB1 LEU 212 HD13 -0.15 0.02 -0.05 -0.04 0.93 0.70 2oriB1 LEU 212 HD23 -0.28 -0.02 -0.10 -0.04 0.89 0.45 2oriB1 GLY 213 H -0.09 0.56 -0.32 -0.55 8.43 8.04 2oriB1 GLY 213 HA2 0.08 0.01 0.34 -0.51 4.01 3.93 2oriB1 GLY 213 HA3 0.01 0.04 0.26 -0.51 4.01 3.81 2oriB1 GLY 214 H -0.09 0.48 -0.48 -0.55 8.43 7.80 2oriB1 GLY 214 HA2 -0.03 0.10 0.73 -0.51 4.01 4.30 2oriB1 GLY 214 HA3 -0.05 0.00 0.31 -0.51 4.01 3.76 2oriB1 LEU 215 H -0.08 0.53 -0.29 -0.55 8.37 7.99 2oriB1 LEU 215 HA -0.02 0.20 0.93 -0.75 4.35 4.71 2oriB1 LEU 215 HB2 -0.12 0.08 0.06 -0.04 1.64 1.61 2oriB1 LEU 215 HB3 -0.05 -0.03 0.16 -0.04 1.64 1.68 2oriB1 LEU 215 HG -0.09 0.09 -0.14 -0.04 1.64 1.46 2oriB1 LEU 215 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.73 2oriB1 LEU 215 HD23 0.09 0.02 -0.16 -0.04 0.89 0.79 2oriB1 LYS 216 H -0.01 0.12 -0.26 -0.55 8.42 7.72 2oriB1 LYS 216 HA 0.01 0.23 0.39 -0.75 4.32 4.19 2oriB1 LYS 216 HB2 0.03 -0.00 0.06 -0.04 1.87 1.92 2oriB1 LYS 216 HB3 0.05 -0.01 0.07 -0.04 1.79 1.85 2oriB1 LYS 216 HG2 0.17 0.06 -0.03 -0.04 1.46 1.61 2oriB1 LYS 216 HG3 0.09 0.04 0.00 -0.04 1.46 1.55 2oriB1 LYS 216 HD2 0.10 -0.01 0.02 -0.04 1.69 1.77 2oriB1 LYS 216 HD3 0.26 -0.02 -0.01 -0.04 1.68 1.88 2oriB1 LYS 216 HE2 0.05 -0.01 0.04 -0.04 2.99 3.04 2oriB1 LYS 216 HE3 0.05 -0.07 0.03 -0.04 2.99 2.96