============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 6 0.900 35.511 82.306 21.636 -99.200 -91.000 TYR 14 0.840 25.146 80.360 13.075 -99.200 -91.000 PHE 30 1.000 29.750 75.406 12.420 -99.200 -91.000 PHE 54 1.000 22.170 72.892 6.871 -99.200 -91.000 TYR 55 0.840 25.396 76.890 8.081 -99.200 -91.000 PHE 80 1.000 22.221 80.817 18.617 -99.200 -91.000 PHE 82 1.000 18.325 81.097 15.230 -99.200 -91.000 PHE 86 1.000 11.887 81.297 4.382 -99.200 -91.000 TYR 88 0.840 9.388 79.970 -2.901 -99.200 -91.000 HIS 100 0.900 23.513 72.394 22.884 -99.200 -91.000 PHE 101 1.000 26.455 77.854 17.530 -99.200 -91.000 PHE 103 1.000 31.213 77.956 21.391 -99.200 -91.000 PHE 116 1.000 13.504 74.288 12.443 -99.200 -91.000 HIS 122 0.900 5.851 80.861 14.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8choA1 MET 1 HA -0.04 -0.07 0.21 -0.75 4.52 3.87 8choA1 MET 1 HB2 -0.05 0.02 0.05 -0.04 2.15 2.13 8choA1 MET 1 HB3 -0.06 -0.07 -0.00 -0.04 2.03 1.86 8choA1 MET 1 HG2 -0.03 -0.02 -0.08 -0.04 2.63 2.46 8choA1 MET 1 HG3 -0.02 0.01 0.01 -0.04 2.56 2.52 8choA1 MET 1 HE3 -0.02 -0.01 -0.06 -0.04 2.10 1.97 8choA1 ASN 2 H -0.03 0.11 0.05 -0.55 8.53 8.12 8choA1 ASN 2 HD21 0.15 0.50 -0.11 -0.04 7.03 7.54 8choA1 ASN 2 HD22 0.07 -0.10 -0.09 -0.04 7.74 7.58 8choA1 ASN 2 HA -0.03 0.16 0.81 -0.75 4.76 4.95 8choA1 ASN 2 HB2 -0.01 -0.04 0.17 -0.04 2.88 2.96 8choA1 ASN 2 HB3 -0.10 -0.08 -0.02 -0.04 2.79 2.55 8choA1 THR 3 H -0.02 0.30 0.19 -0.55 8.28 8.21 8choA1 THR 3 HA -0.03 0.23 0.70 -0.75 4.39 4.54 8choA1 THR 3 HB -0.02 -0.03 0.14 -0.04 4.32 4.38 8choA1 THR 3 HG23 -0.03 0.06 -0.11 -0.04 1.22 1.11 8choA1 PRO 4 HA -0.08 0.08 0.41 -0.51 4.44 4.35 8choA1 PRO 4 HB2 -0.02 0.01 0.09 -0.04 2.28 2.31 8choA1 PRO 4 HB3 -0.02 0.14 0.11 -0.04 2.02 2.20 8choA1 PRO 4 HG2 -0.01 0.09 0.12 -0.04 2.03 2.18 8choA1 PRO 4 HG3 -0.02 0.06 0.01 -0.04 2.03 2.04 8choA1 PRO 4 HD2 -0.02 0.11 0.24 -0.04 3.68 3.97 8choA1 PRO 4 HD3 -0.03 0.20 0.21 -0.04 3.65 4.00 8choA1 GLU 5 H -0.02 0.14 -0.22 -0.55 8.60 7.96 8choA1 GLU 5 HA -0.03 0.11 0.36 -0.75 4.29 3.99 8choA1 GLU 5 HB2 -0.01 0.05 0.08 -0.04 2.09 2.16 8choA1 GLU 5 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.99 8choA1 GLU 5 HG2 0.01 0.02 -0.29 -0.04 2.34 2.04 8choA1 GLU 5 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 8choA1 HIS 6 H 0.03 0.09 -0.30 -0.55 8.41 7.68 8choA1 HIS 6 HA -0.06 0.11 0.48 -0.75 4.63 4.41 8choA1 HIS 6 HB2 -0.07 0.05 0.14 -0.04 3.26 3.35 8choA1 HIS 6 HB3 -0.13 -0.05 0.24 -0.04 3.20 3.22 8choA1 HIS 6 HD2 -0.23 -0.10 -0.04 -0.04 6.97 6.55 8choA1 HIS 6 HE1 0.02 0.02 0.01 -0.04 7.75 7.77 8choA1 MET 7 H -0.20 0.47 -0.11 -0.55 8.47 8.08 8choA1 MET 7 HA -0.70 0.09 0.34 -0.75 4.52 3.49 8choA1 MET 7 HB2 -0.26 0.05 -0.00 -0.04 2.15 1.89 8choA1 MET 7 HB3 -0.44 -0.00 -0.14 -0.04 2.03 1.40 8choA1 MET 7 HG2 -1.52 0.02 -0.13 -0.04 2.63 0.96 8choA1 MET 7 HG3 -0.39 0.19 -0.12 -0.04 2.56 2.19 8choA1 MET 7 HE3 -0.10 -0.02 -0.32 -0.04 2.10 1.63 8choA1 THR 8 H -0.13 0.48 -0.33 -0.55 8.28 7.75 8choA1 THR 8 HA -0.09 0.02 0.48 -0.75 4.39 4.05 8choA1 THR 8 HB -0.06 0.07 0.10 -0.04 4.32 4.39 8choA1 THR 8 HG23 -0.05 -0.02 -0.02 -0.04 1.22 1.09 8choA1 ALA 9 H -0.10 0.40 -0.27 -0.55 8.40 7.89 8choA1 ALA 9 HA -0.05 0.01 0.43 -0.75 4.34 3.98 8choA1 ALA 9 HB3 -0.03 0.06 0.16 -0.04 1.41 1.56 8choA1 VAL 10 H -0.18 0.57 -0.15 -0.55 8.24 7.94 8choA1 VAL 10 HA -0.03 0.04 0.41 -0.75 4.13 3.80 8choA1 VAL 10 HB 0.07 0.08 0.10 -0.04 2.12 2.33 8choA1 VAL 10 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 8choA1 VAL 10 HG23 -0.21 0.06 0.04 -0.04 0.95 0.80 8choA1 VAL 11 H -0.07 0.40 -0.34 -0.55 8.24 7.68 8choA1 VAL 11 HA -0.22 0.04 0.41 -0.75 4.13 3.60 8choA1 VAL 11 HB -0.27 0.15 0.12 -0.04 2.12 2.07 8choA1 VAL 11 HG13 -1.11 -0.02 -0.15 -0.04 0.97 -0.35 8choA1 VAL 11 HG23 -0.37 0.05 -0.04 -0.04 0.95 0.55 8choA1 GLN 12 H -0.11 0.41 -0.32 -0.55 8.47 7.90 8choA1 GLN 12 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.86 8choA1 GLN 12 HE22 -0.04 -0.01 -0.00 -0.04 7.69 7.60 8choA1 GLN 12 HA -0.10 0.03 0.51 -0.75 4.36 4.04 8choA1 GLN 12 HB2 -0.05 0.16 0.16 -0.04 2.15 2.37 8choA1 GLN 12 HB3 -0.05 -0.05 0.05 -0.04 2.02 1.93 8choA1 GLN 12 HG2 -0.08 -0.07 0.02 -0.04 2.40 2.23 8choA1 GLN 12 HG3 -0.10 0.36 0.13 -0.04 2.39 2.74 8choA1 ARG 13 H -0.03 0.48 -0.11 -0.55 8.46 8.25 8choA1 ARG 13 HA -0.02 0.04 0.49 -0.75 4.34 4.10 8choA1 ARG 13 HB2 0.01 0.10 0.11 -0.04 1.90 2.07 8choA1 ARG 13 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.75 8choA1 ARG 13 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 8choA1 ARG 13 HG3 -0.02 0.23 0.05 -0.04 1.67 1.89 8choA1 ARG 13 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.12 8choA1 ARG 13 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 8choA1 TYR 14 H 0.09 0.42 -0.32 -0.55 8.29 7.93 8choA1 TYR 14 HA -0.05 0.05 0.45 -0.75 4.56 4.26 8choA1 TYR 14 HB2 0.03 0.08 0.10 -0.04 3.06 3.23 8choA1 TYR 14 HB3 -0.07 0.10 0.16 -0.04 2.98 3.12 8choA1 TYR 14 HD2 -0.06 0.04 -0.08 -0.04 7.15 7.02 8choA1 TYR 14 HE2 0.10 -0.01 -0.13 -0.04 6.85 6.76 8choA1 VAL 15 H -0.02 0.52 -0.15 -0.55 8.24 8.04 8choA1 VAL 15 HA -0.21 0.02 0.33 -0.75 4.13 3.51 8choA1 VAL 15 HB -0.09 0.09 0.15 -0.04 2.12 2.22 8choA1 VAL 15 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.66 8choA1 VAL 15 HG23 -0.17 0.02 -0.03 -0.04 0.95 0.72 8choA1 ALA 16 H -0.06 0.42 -0.37 -0.55 8.40 7.84 8choA1 ALA 16 HA -0.04 0.07 0.44 -0.75 4.34 4.05 8choA1 ALA 16 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 8choA1 ALA 17 H -0.09 0.46 -0.31 -0.55 8.40 7.91 8choA1 ALA 17 HA -0.05 -0.02 0.46 -0.75 4.34 3.97 8choA1 ALA 17 HB3 -0.09 0.08 0.03 -0.04 1.41 1.39 8choA1 LEU 18 H -0.20 0.46 -0.30 -0.55 8.37 7.78 8choA1 LEU 18 HA -0.12 0.02 0.35 -0.75 4.35 3.85 8choA1 LEU 18 HB2 -0.28 0.17 0.15 -0.04 1.64 1.64 8choA1 LEU 18 HB3 -0.08 0.03 -0.04 -0.04 1.64 1.50 8choA1 LEU 18 HG -0.03 0.00 -0.06 -0.04 1.64 1.52 8choA1 LEU 18 HD13 -0.15 -0.01 -0.07 -0.04 0.93 0.66 8choA1 LEU 18 HD23 -0.32 -0.00 -0.11 -0.04 0.89 0.42 8choA1 ASN 19 H -0.06 0.35 -0.20 -0.55 8.53 8.07 8choA1 ASN 19 HD21 0.01 0.48 0.21 -0.04 7.03 7.69 8choA1 ASN 19 HD22 -0.02 -0.06 0.03 -0.04 7.74 7.65 8choA1 ASN 19 HA -0.00 0.17 0.43 -0.75 4.76 4.60 8choA1 ASN 19 HB2 -0.02 0.10 0.19 -0.04 2.88 3.10 8choA1 ASN 19 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.69 8choA1 ALA 20 H -0.04 0.26 -0.39 -0.55 8.40 7.68 8choA1 ALA 20 HA -0.01 0.17 0.86 -0.75 4.34 4.60 8choA1 ALA 20 HB3 -0.02 -0.03 0.10 -0.04 1.41 1.42 8choA1 GLY 21 H -0.03 0.35 -0.25 -0.55 8.43 7.95 8choA1 GLY 21 HA2 -0.02 0.05 0.29 -0.51 4.01 3.82 8choA1 GLY 21 HA3 -0.01 0.10 0.56 -0.51 4.01 4.15 8choA1 ASP 22 H -0.04 0.55 -0.05 -0.55 8.40 8.32 8choA1 ASP 22 HA -0.01 0.07 0.52 -0.75 4.63 4.45 8choA1 ASP 22 HB2 -0.02 0.11 -0.00 -0.04 2.71 2.76 8choA1 ASP 22 HB3 -0.03 0.01 0.22 -0.04 2.70 2.86 8choA1 LEU 23 H -0.01 0.42 0.15 -0.55 8.37 8.39 8choA1 LEU 23 HA -0.02 0.10 0.30 -0.75 4.35 3.98 8choA1 LEU 23 HB2 0.01 0.18 0.09 -0.04 1.64 1.87 8choA1 LEU 23 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 8choA1 LEU 23 HG 0.05 -0.07 -0.04 -0.04 1.64 1.54 8choA1 LEU 23 HD13 0.08 0.02 -0.13 -0.04 0.93 0.86 8choA1 LEU 23 HD23 0.03 0.04 -0.02 -0.04 0.89 0.89 8choA1 ASP 24 H 0.00 0.15 -0.07 -0.55 8.40 7.93 8choA1 ASP 24 HA 0.02 0.09 0.39 -0.75 4.63 4.37 8choA1 ASP 24 HB2 0.00 -0.01 0.04 -0.04 2.71 2.71 8choA1 ASP 24 HB3 0.01 0.06 -0.08 -0.04 2.70 2.64 8choA1 GLY 25 H -0.01 0.07 -0.40 -0.55 8.43 7.55 8choA1 GLY 25 HA2 0.01 0.07 0.38 -0.51 4.01 3.95 8choA1 GLY 25 HA3 -0.01 0.08 0.22 -0.51 4.01 3.78 8choA1 ILE 26 H -0.02 0.27 -0.38 -0.55 8.25 7.57 8choA1 ILE 26 HA 0.03 0.11 0.53 -0.75 4.18 4.09 8choA1 ILE 26 HB -0.13 0.09 0.10 -0.04 1.89 1.91 8choA1 ILE 26 HG12 -0.24 0.00 -0.08 -0.04 1.49 1.13 8choA1 ILE 26 HG13 -0.12 0.15 -0.09 -0.04 1.21 1.11 8choA1 ILE 26 HG23 -0.45 -0.01 -0.18 -0.04 0.93 0.25 8choA1 ILE 26 HD13 -0.26 -0.02 -0.26 -0.04 0.88 0.30 8choA1 VAL 27 H 0.03 0.50 -0.03 -0.55 8.24 8.19 8choA1 VAL 27 HA 0.19 0.03 0.27 -0.75 4.13 3.87 8choA1 VAL 27 HB 0.05 0.05 0.10 -0.04 2.12 2.27 8choA1 VAL 27 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 8choA1 VAL 27 HG23 0.06 0.04 -0.01 -0.04 0.95 0.99 8choA1 ALA 28 H 0.06 0.35 -0.40 -0.55 8.40 7.86 8choA1 ALA 28 HA 0.05 0.04 0.37 -0.75 4.34 4.05 8choA1 ALA 28 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 8choA1 LEU 29 H 0.07 0.34 -0.69 -0.55 8.37 7.54 8choA1 LEU 29 HA -0.06 0.07 0.55 -0.75 4.35 4.16 8choA1 LEU 29 HB2 -0.07 0.38 0.13 -0.04 1.64 2.04 8choA1 LEU 29 HB3 -0.45 -0.12 -0.01 -0.04 1.64 1.01 8choA1 LEU 29 HG -0.08 -0.08 0.05 -0.04 1.64 1.48 8choA1 LEU 29 HD13 -0.00 0.03 -0.06 -0.04 0.93 0.85 8choA1 LEU 29 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 8choA1 PHE 30 H 0.17 0.33 -0.31 -0.55 8.34 7.98 8choA1 PHE 30 HA -0.15 0.05 0.82 -0.75 4.62 4.59 8choA1 PHE 30 HB2 -0.04 0.11 0.02 -0.04 3.15 3.21 8choA1 PHE 30 HB3 -0.07 0.06 -0.04 -0.04 3.06 2.96 8choA1 PHE 30 HD2 -0.10 0.10 -0.11 -0.04 7.28 7.13 8choA1 PHE 30 HE2 -0.12 -0.01 -0.20 -0.04 7.38 7.01 8choA1 PHE 30 HZ -0.05 -0.04 -0.15 -0.04 7.32 7.04 8choA1 ALA 31 H 0.05 0.66 0.21 -0.55 8.40 8.78 8choA1 ALA 31 HA 0.03 0.10 0.47 -0.75 4.34 4.18 8choA1 ALA 31 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 8choA1 ASP 32 H 0.02 0.17 0.15 -0.55 8.40 8.20 8choA1 ASP 32 HA 0.03 0.12 0.25 -0.75 4.63 4.28 8choA1 ASP 32 HB2 0.01 -0.02 0.16 -0.04 2.71 2.82 8choA1 ASP 32 HB3 0.02 0.07 0.14 -0.04 2.70 2.89 8choA1 ASP 33 H 0.01 0.01 -0.50 -0.55 8.40 7.38 8choA1 ASP 33 HA -0.00 0.17 0.92 -0.75 4.63 4.96 8choA1 ASP 33 HB2 -0.00 0.05 0.16 -0.04 2.71 2.87 8choA1 ASP 33 HB3 0.00 -0.02 -0.02 -0.04 2.70 2.62 8choA1 ALA 34 H 0.02 0.42 -0.23 -0.55 8.40 8.06 8choA1 ALA 34 HA 0.01 0.27 0.59 -0.75 4.34 4.46 8choA1 ALA 34 HB3 0.14 -0.04 0.06 -0.04 1.41 1.54 8choA1 THR 35 H 0.00 0.48 0.30 -0.55 8.28 8.52 8choA1 THR 35 HA -0.08 0.31 1.05 -0.75 4.39 4.91 8choA1 THR 35 HB -0.05 0.01 -0.02 -0.04 4.32 4.21 8choA1 THR 35 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 8choA1 VAL 36 H -0.14 0.64 0.26 -0.55 8.24 8.46 8choA1 VAL 36 HA -0.05 0.19 0.94 -0.75 4.13 4.46 8choA1 VAL 36 HB -0.33 -0.01 0.08 -0.04 2.12 1.82 8choA1 VAL 36 HG13 -0.38 -0.02 -0.23 -0.04 0.97 0.30 8choA1 VAL 36 HG23 -0.20 -0.01 -0.25 -0.04 0.95 0.46 8choA1 GLU 37 H -0.03 0.66 0.16 -0.55 8.60 8.85 8choA1 GLU 37 HA -0.12 0.17 0.70 -0.75 4.29 4.28 8choA1 GLU 37 HB2 -0.03 0.00 -0.09 -0.04 2.09 1.93 8choA1 GLU 37 HB3 0.00 -0.06 0.23 -0.04 1.99 2.12 8choA1 GLU 37 HG2 -0.02 0.02 -0.29 -0.04 2.34 2.01 8choA1 GLU 37 HG3 -0.04 0.15 -0.23 -0.04 2.34 2.18 8choA1 ASP 38 H -0.19 0.32 -0.13 -0.55 8.40 7.84 8choA1 ASP 38 HA 0.12 0.04 0.81 -0.75 4.63 4.85 8choA1 ASP 38 HB2 -0.03 -0.08 -0.23 -0.04 2.71 2.33 8choA1 ASP 38 HB3 -0.07 0.05 0.08 -0.04 2.70 2.72 8choA1 PRO 39 HA 0.10 0.16 0.44 -0.51 4.44 4.63 8choA1 PRO 39 HB2 -0.39 0.07 0.20 -0.04 2.28 2.12 8choA1 PRO 39 HB3 -0.49 -0.01 0.10 -0.04 2.02 1.57 8choA1 PRO 39 HG2 -0.12 0.08 -0.12 -0.04 2.03 1.83 8choA1 PRO 39 HG3 -0.20 0.01 0.05 -0.04 2.03 1.85 8choA1 PRO 39 HD2 -0.01 0.05 0.33 -0.04 3.68 4.01 8choA1 PRO 39 HD3 0.06 0.10 0.13 -0.04 3.65 3.89 8choA1 VAL 40 H -0.05 0.40 0.29 -0.55 8.24 8.33 8choA1 VAL 40 HA -0.01 0.02 0.36 -0.75 4.13 3.75 8choA1 VAL 40 HB -0.04 -0.04 0.15 -0.04 2.12 2.14 8choA1 VAL 40 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.81 8choA1 VAL 40 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 8choA1 GLY 41 H -0.03 0.13 0.12 -0.55 8.43 8.12 8choA1 GLY 41 HA2 -0.03 -0.03 0.38 -0.51 4.01 3.82 8choA1 GLY 41 HA3 -0.05 0.14 0.67 -0.51 4.01 4.25 8choA1 SER 42 H -0.05 0.36 -0.49 -0.55 8.46 7.73 8choA1 SER 42 HA -0.03 0.05 0.46 -0.75 4.49 4.21 8choA1 SER 42 HB2 -0.03 -0.11 0.14 -0.04 3.95 3.91 8choA1 SER 42 HB3 -0.04 0.01 0.03 -0.04 3.93 3.89 8choA1 GLU 43 H -0.04 0.10 0.12 -0.55 8.60 8.24 8choA1 GLU 43 HA -0.04 0.18 0.70 -0.75 4.29 4.38 8choA1 GLU 43 HB2 -0.03 -0.05 0.13 -0.04 2.09 2.10 8choA1 GLU 43 HB3 -0.04 0.06 0.01 -0.04 1.99 1.99 8choA1 GLU 43 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 8choA1 GLU 43 HG3 -0.03 0.04 0.00 -0.04 2.34 2.32 8choA1 PRO 44 HA -0.12 0.23 0.73 -0.51 4.44 4.77 8choA1 PRO 44 HB2 -0.06 0.01 -0.11 -0.04 2.28 2.07 8choA1 PRO 44 HB3 -0.06 -0.02 -0.06 -0.04 2.02 1.85 8choA1 PRO 44 HG2 -0.04 -0.01 0.09 -0.04 2.03 2.03 8choA1 PRO 44 HG3 -0.03 0.02 0.04 -0.04 2.03 2.01 8choA1 PRO 44 HD2 -0.04 0.05 0.24 -0.04 3.68 3.89 8choA1 PRO 44 HD3 -0.04 0.23 0.17 -0.04 3.65 3.97 8choA1 ARG 45 H -0.20 0.50 0.38 -0.55 8.46 8.59 8choA1 ARG 45 HA -0.10 0.06 0.57 -0.75 4.34 4.12 8choA1 ARG 45 HB2 -0.20 -0.07 -0.11 -0.04 1.90 1.47 8choA1 ARG 45 HB3 -0.12 -0.02 -0.06 -0.04 1.80 1.56 8choA1 ARG 45 HG2 -0.40 0.12 0.20 -0.04 1.67 1.55 8choA1 ARG 45 HG3 -0.57 -0.05 0.01 -0.04 1.67 1.01 8choA1 ARG 45 HD2 -0.08 -0.01 0.01 -0.04 3.22 3.10 8choA1 ARG 45 HD3 -0.12 0.00 -0.00 -0.04 3.22 3.06 8choA1 SER 46 H -0.06 0.14 0.19 -0.55 8.46 8.18 8choA1 SER 46 HA -0.07 0.30 1.08 -0.75 4.49 5.05 8choA1 SER 46 HB2 -0.04 0.05 -0.12 -0.04 3.95 3.79 8choA1 SER 46 HB3 -0.04 -0.06 0.07 -0.04 3.93 3.87 8choA1 GLY 47 H -0.05 0.61 0.10 -0.55 8.43 8.55 8choA1 GLY 47 HA2 -0.02 0.30 0.47 -0.51 4.01 4.25 8choA1 GLY 47 HA3 -0.02 0.04 0.58 -0.51 4.01 4.10 8choA1 THR 48 H -0.01 0.29 0.22 -0.55 8.28 8.23 8choA1 THR 48 HA -0.02 0.11 0.28 -0.75 4.39 4.01 8choA1 THR 48 HB 0.00 -0.05 0.15 -0.04 4.32 4.39 8choA1 THR 48 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 8choA1 ALA 49 H -0.01 0.13 -0.03 -0.55 8.40 7.94 8choA1 ALA 49 HA 0.01 0.09 0.43 -0.75 4.34 4.11 8choA1 ALA 49 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 8choA1 ALA 50 H -0.02 0.19 -0.24 -0.55 8.40 7.79 8choA1 ALA 50 HA -0.00 0.06 0.44 -0.75 4.34 4.08 8choA1 ALA 50 HB3 -0.04 0.05 0.02 -0.04 1.41 1.40 8choA1 ILE 51 H -0.05 0.49 -0.29 -0.55 8.25 7.85 8choA1 ILE 51 HA -0.05 0.01 0.33 -0.75 4.18 3.72 8choA1 ILE 51 HB -0.11 0.11 0.01 -0.04 1.89 1.86 8choA1 ILE 51 HG12 -0.27 -0.06 -0.19 -0.04 1.49 0.92 8choA1 ILE 51 HG13 -0.15 0.04 -0.26 -0.04 1.21 0.80 8choA1 ILE 51 HG23 -0.29 -0.01 -0.20 -0.04 0.93 0.39 8choA1 ILE 51 HD13 -0.34 0.01 -0.38 -0.04 0.88 0.12 8choA1 ARG 52 H 0.03 0.55 -0.19 -0.55 8.46 8.29 8choA1 ARG 52 HA 0.14 0.02 0.29 -0.75 4.34 4.04 8choA1 ARG 52 HB2 0.04 0.04 0.08 -0.04 1.90 2.02 8choA1 ARG 52 HB3 0.03 0.08 0.09 -0.04 1.80 1.97 8choA1 ARG 52 HG2 0.04 0.00 -0.23 -0.04 1.67 1.45 8choA1 ARG 52 HG3 0.05 -0.04 -0.02 -0.04 1.67 1.63 8choA1 ARG 52 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.14 8choA1 ARG 52 HD3 0.02 0.01 -0.06 -0.04 3.22 3.15 8choA1 GLU 53 H 0.04 0.42 -0.28 -0.55 8.60 8.24 8choA1 GLU 53 HA 0.02 0.04 0.45 -0.75 4.29 4.05 8choA1 GLU 53 HB2 0.03 0.11 0.12 -0.04 2.09 2.31 8choA1 GLU 53 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 8choA1 GLU 53 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 8choA1 GLU 53 HG3 0.02 0.32 0.14 -0.04 2.34 2.78 8choA1 PHE 54 H 0.12 0.48 -0.22 -0.55 8.34 8.16 8choA1 PHE 54 HA -0.10 0.04 0.41 -0.75 4.62 4.21 8choA1 PHE 54 HB2 -0.15 0.04 0.12 -0.04 3.15 3.11 8choA1 PHE 54 HB3 -0.27 0.12 0.19 -0.04 3.06 3.06 8choA1 PHE 54 HD2 -0.62 0.01 -0.03 -0.04 7.28 6.60 8choA1 PHE 54 HE2 -0.21 0.02 -0.06 -0.04 7.38 7.09 8choA1 PHE 54 HZ -0.03 -0.02 -0.07 -0.04 7.32 7.16 8choA1 TYR 55 H 0.07 0.54 -0.14 -0.55 8.29 8.20 8choA1 TYR 55 HA -0.24 0.01 0.31 -0.75 4.56 3.89 8choA1 TYR 55 HB2 0.03 0.10 0.06 -0.04 3.06 3.21 8choA1 TYR 55 HB3 -0.01 -0.02 -0.05 -0.04 2.98 2.86 8choA1 TYR 55 HD2 0.04 0.07 -0.09 -0.04 7.15 7.13 8choA1 TYR 55 HE2 0.12 -0.01 -0.12 -0.04 6.85 6.79 8choA1 ALA 56 H 0.03 0.36 -0.45 -0.55 8.40 7.80 8choA1 ALA 56 HA 0.01 0.02 0.40 -0.75 4.34 4.01 8choA1 ALA 56 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 8choA1 ASN 57 H -0.11 0.52 -0.27 -0.55 8.53 8.11 8choA1 ASN 57 HD21 -0.03 -0.08 -0.03 -0.04 7.03 6.85 8choA1 ASN 57 HD22 -0.04 0.23 0.03 -0.04 7.74 7.92 8choA1 ASN 57 HA -0.09 0.05 0.49 -0.75 4.76 4.45 8choA1 ASN 57 HB2 -0.17 0.19 0.22 -0.04 2.88 3.08 8choA1 ASN 57 HB3 -0.17 -0.05 -0.06 -0.04 2.79 2.47 8choA1 SER 58 H -0.31 0.46 -0.05 -0.55 8.46 8.01 8choA1 SER 58 HA -0.25 0.01 0.41 -0.75 4.49 3.91 8choA1 SER 58 HB2 -0.15 0.06 0.08 -0.04 3.95 3.90 8choA1 SER 58 HB3 -0.16 -0.04 0.01 -0.04 3.93 3.70 8choA1 LEU 59 H -0.08 0.42 -0.43 -0.55 8.37 7.74 8choA1 LEU 59 HA -0.05 0.21 0.50 -0.75 4.35 4.25 8choA1 LEU 59 HB2 -0.01 0.08 0.10 -0.04 1.64 1.76 8choA1 LEU 59 HB3 -0.02 -0.04 0.15 -0.04 1.64 1.69 8choA1 LEU 59 HG 0.03 -0.01 -0.02 -0.04 1.64 1.59 8choA1 LEU 59 HD13 0.00 -0.04 -0.13 -0.04 0.93 0.72 8choA1 LEU 59 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 8choA1 LYS 60 H -0.10 0.35 -0.77 -0.55 8.42 7.35 8choA1 LYS 60 HA -0.04 0.01 0.45 -0.75 4.32 3.99 8choA1 LYS 60 HB2 -0.09 0.25 0.17 -0.04 1.87 2.16 8choA1 LYS 60 HB3 -0.09 -0.06 0.05 -0.04 1.79 1.64 8choA1 LYS 60 HG2 -0.05 -0.07 0.01 -0.04 1.46 1.31 8choA1 LYS 60 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.36 8choA1 LYS 60 HD2 -0.02 -0.09 0.03 -0.04 1.69 1.57 8choA1 LYS 60 HD3 -0.03 0.06 0.06 -0.04 1.68 1.73 8choA1 LYS 60 HE2 -0.06 0.16 0.10 -0.04 2.99 3.14 8choA1 LYS 60 HE3 -0.05 -0.07 0.03 -0.04 2.99 2.86 8choA1 LEU 61 H -0.10 0.19 -0.03 -0.55 8.37 7.88 8choA1 LEU 61 HA 0.01 0.15 0.86 -0.75 4.35 4.61 8choA1 LEU 61 HB2 -0.16 0.00 0.04 -0.04 1.64 1.49 8choA1 LEU 61 HB3 0.05 0.06 0.08 -0.04 1.64 1.79 8choA1 LEU 61 HG -0.08 -0.06 -0.09 -0.04 1.64 1.38 8choA1 LEU 61 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.82 8choA1 LEU 61 HD23 0.13 0.02 0.04 -0.04 0.89 1.04 8choA1 PRO 62 HA 0.02 0.07 0.45 -0.51 4.44 4.47 8choA1 PRO 62 HB2 0.06 -0.07 0.11 -0.04 2.28 2.34 8choA1 PRO 62 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 8choA1 PRO 62 HG2 0.04 -0.04 0.11 -0.04 2.03 2.09 8choA1 PRO 62 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 8choA1 PRO 62 HD2 0.07 0.03 0.26 -0.04 3.68 3.99 8choA1 PRO 62 HD3 0.03 0.22 0.27 -0.04 3.65 4.13 8choA1 LEU 63 H 0.02 0.20 0.22 -0.55 8.37 8.27 8choA1 LEU 63 HA 0.12 0.29 0.91 -0.75 4.35 4.91 8choA1 LEU 63 HB2 0.03 0.02 -0.00 -0.04 1.64 1.65 8choA1 LEU 63 HB3 0.08 -0.10 -0.06 -0.04 1.64 1.52 8choA1 LEU 63 HG -0.01 0.15 0.01 -0.04 1.64 1.75 8choA1 LEU 63 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.75 8choA1 LEU 63 HD23 -0.03 0.02 -0.23 -0.04 0.89 0.61 8choA1 ALA 64 H 0.10 0.57 0.28 -0.55 8.40 8.81 8choA1 ALA 64 HA 0.04 0.17 0.88 -0.75 4.34 4.69 8choA1 ALA 64 HB3 0.05 -0.01 0.10 -0.04 1.41 1.50 8choA1 VAL 65 H 0.05 0.22 0.06 -0.55 8.24 8.02 8choA1 VAL 65 HA 0.14 0.42 1.25 -0.75 4.13 5.18 8choA1 VAL 65 HB 0.24 0.05 0.12 -0.04 2.12 2.50 8choA1 VAL 65 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.80 8choA1 VAL 65 HG23 0.10 -0.02 -0.14 -0.04 0.95 0.85 8choA1 GLU 66 H 0.17 0.48 0.31 -0.55 8.60 9.02 8choA1 GLU 66 HA 0.07 0.10 0.70 -0.75 4.29 4.41 8choA1 GLU 66 HB2 0.05 0.05 0.08 -0.04 2.09 2.23 8choA1 GLU 66 HB3 0.05 0.06 -0.18 -0.04 1.99 1.87 8choA1 GLU 66 HG2 0.07 0.00 -0.06 -0.04 2.34 2.30 8choA1 GLU 66 HG3 0.08 -0.04 -0.14 -0.04 2.34 2.20 8choA1 LEU 67 H 0.07 0.13 0.15 -0.55 8.37 8.17 8choA1 LEU 67 HA 0.23 0.15 0.80 -0.75 4.35 4.78 8choA1 LEU 67 HB2 0.03 -0.04 0.17 -0.04 1.64 1.77 8choA1 LEU 67 HB3 0.07 0.12 0.09 -0.04 1.64 1.87 8choA1 LEU 67 HG -0.02 -0.04 0.01 -0.04 1.64 1.55 8choA1 LEU 67 HD13 -0.08 -0.00 -0.02 -0.04 0.93 0.78 8choA1 LEU 67 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 8choA1 THR 68 H 0.16 0.53 0.28 -0.55 8.28 8.70 8choA1 THR 68 HA 0.06 0.22 0.96 -0.75 4.39 4.87 8choA1 THR 68 HB 0.04 -0.02 0.06 -0.04 4.32 4.36 8choA1 THR 68 HG23 0.05 0.02 -0.15 -0.04 1.22 1.10 8choA1 GLN 69 H 0.09 0.27 0.11 -0.55 8.47 8.39 8choA1 GLN 69 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 8choA1 GLN 69 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 8choA1 GLN 69 HA 0.04 0.10 0.42 -0.75 4.36 4.17 8choA1 GLN 69 HB2 0.07 -0.05 0.00 -0.04 2.15 2.13 8choA1 GLN 69 HB3 0.05 -0.04 0.16 -0.04 2.02 2.15 8choA1 GLN 69 HG2 0.03 0.02 0.18 -0.04 2.40 2.59 8choA1 GLN 69 HG3 0.04 0.06 -0.28 -0.04 2.39 2.17 8choA1 GLU 70 H 0.03 0.10 0.13 -0.55 8.60 8.32 8choA1 GLU 70 HA 0.02 0.04 0.45 -0.75 4.29 4.05 8choA1 GLU 70 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 8choA1 GLU 70 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 8choA1 GLU 70 HG2 0.03 -0.07 0.07 -0.04 2.34 2.32 8choA1 GLU 70 HG3 0.03 0.08 -0.25 -0.04 2.34 2.16 8choA1 VAL 71 H 0.01 0.08 0.22 -0.55 8.24 8.00 8choA1 VAL 71 HA 0.09 0.16 0.76 -0.75 4.13 4.39 8choA1 VAL 71 HB -0.02 -0.06 0.15 -0.04 2.12 2.15 8choA1 VAL 71 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.75 8choA1 VAL 71 HG23 -0.07 0.01 0.05 -0.04 0.95 0.90 8choA1 ARG 72 H 0.09 0.63 0.36 -0.55 8.46 8.99 8choA1 ARG 72 HA 0.04 0.10 0.82 -0.75 4.34 4.54 8choA1 ARG 72 HB2 0.07 0.06 0.26 -0.04 1.90 2.25 8choA1 ARG 72 HB3 0.05 -0.01 0.02 -0.04 1.80 1.82 8choA1 ARG 72 HG2 0.04 -0.01 -0.01 -0.04 1.67 1.65 8choA1 ARG 72 HG3 0.03 -0.00 -0.01 -0.04 1.67 1.65 8choA1 ARG 72 HD2 0.04 -0.01 -0.54 -0.04 3.22 2.68 8choA1 ARG 72 HD3 0.06 0.07 -0.02 -0.04 3.22 3.29 8choA1 ALA 73 H 0.02 0.23 0.14 -0.55 8.40 8.25 8choA1 ALA 73 HA 0.04 0.37 1.12 -0.75 4.34 5.12 8choA1 ALA 73 HB3 -0.03 -0.03 -0.01 -0.04 1.41 1.30 8choA1 VAL 74 H 0.04 0.76 0.24 -0.55 8.24 8.74 8choA1 VAL 74 HA 0.01 0.03 0.66 -0.75 4.13 4.08 8choA1 VAL 74 HB 0.02 0.08 -0.26 -0.04 2.12 1.92 8choA1 VAL 74 HG13 0.05 0.01 -0.13 -0.04 0.97 0.86 8choA1 VAL 74 HG23 0.02 0.00 0.02 -0.04 0.95 0.95 8choA1 ALA 75 H 0.01 0.14 0.14 -0.55 8.40 8.15 8choA1 ALA 75 HA 0.02 0.02 0.39 -0.75 4.34 4.02 8choA1 ALA 75 HB3 0.04 0.04 0.01 -0.04 1.41 1.45 8choA1 ASN 76 H 0.01 0.09 -0.03 -0.55 8.53 8.06 8choA1 ASN 76 HD21 0.04 -0.05 -0.08 -0.04 7.03 6.90 8choA1 ASN 76 HD22 0.05 0.12 -0.12 -0.04 7.74 7.75 8choA1 ASN 76 HA 0.06 -0.02 0.28 -0.75 4.76 4.32 8choA1 ASN 76 HB2 0.09 0.25 0.30 -0.04 2.88 3.48 8choA1 ASN 76 HB3 0.14 0.09 0.31 -0.04 2.79 3.29 8choA1 GLU 77 H 0.09 0.20 -0.36 -0.55 8.60 7.98 8choA1 GLU 77 HA 0.26 0.24 1.01 -0.75 4.29 5.05 8choA1 GLU 77 HB2 0.16 0.05 0.04 -0.04 2.09 2.29 8choA1 GLU 77 HB3 0.28 0.01 0.09 -0.04 1.99 2.34 8choA1 GLU 77 HG2 0.14 0.05 -0.01 -0.04 2.34 2.49 8choA1 GLU 77 HG3 0.13 0.19 -0.31 -0.04 2.34 2.31 8choA1 ALA 78 H 0.24 0.67 0.36 -0.55 8.40 9.13 8choA1 ALA 78 HA 0.14 0.39 0.99 -0.75 4.34 5.11 8choA1 ALA 78 HB3 0.21 -0.04 -0.05 -0.04 1.41 1.49 8choA1 ALA 79 H 0.14 0.63 0.40 -0.55 8.40 9.03 8choA1 ALA 79 HA 0.07 0.32 0.95 -0.75 4.34 4.93 8choA1 ALA 79 HB3 0.09 -0.01 0.11 -0.04 1.41 1.56 8choA1 PHE 80 H -0.29 0.55 0.33 -0.55 8.34 8.37 8choA1 PHE 80 HA 0.04 0.13 0.74 -0.75 4.62 4.77 8choA1 PHE 80 HB2 0.02 0.10 0.03 -0.04 3.15 3.26 8choA1 PHE 80 HB3 -0.05 0.00 -0.05 -0.04 3.06 2.92 8choA1 PHE 80 HD2 -0.18 0.01 -0.36 -0.04 7.28 6.71 8choA1 PHE 80 HE2 -1.31 0.01 -0.17 -0.04 7.38 5.87 8choA1 PHE 80 HZ -0.62 0.01 -0.12 -0.04 7.32 6.55 8choA1 ALA 81 H 0.21 0.20 0.20 -0.55 8.40 8.48 8choA1 ALA 81 HA 0.12 0.33 0.99 -0.75 4.34 5.02 8choA1 ALA 81 HB3 0.08 0.00 0.08 -0.04 1.41 1.53 8choA1 PHE 82 H -0.03 0.61 0.34 -0.55 8.34 8.71 8choA1 PHE 82 HA 0.09 0.05 0.75 -0.75 4.62 4.75 8choA1 PHE 82 HB2 0.13 0.09 0.00 -0.04 3.15 3.33 8choA1 PHE 82 HB3 0.26 -0.05 -0.22 -0.04 3.06 3.01 8choA1 PHE 82 HD2 0.08 0.02 -0.29 -0.04 7.28 7.05 8choA1 PHE 82 HE2 -0.06 -0.05 -0.20 -0.04 7.38 7.04 8choA1 PHE 82 HZ 0.13 -0.04 -0.17 -0.04 7.32 7.20 8choA1 ILE 83 H 0.20 0.42 0.37 -0.55 8.25 8.69 8choA1 ILE 83 HA -0.18 0.42 1.07 -0.75 4.18 4.75 8choA1 ILE 83 HB -0.01 0.02 0.02 -0.04 1.89 1.89 8choA1 ILE 83 HG12 0.07 0.03 0.14 -0.04 1.49 1.69 8choA1 ILE 83 HG13 0.06 -0.02 -0.04 -0.04 1.21 1.17 8choA1 ILE 83 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.73 8choA1 ILE 83 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.78 8choA1 VAL 84 H -0.05 0.66 0.38 -0.55 8.24 8.67 8choA1 VAL 84 HA 0.14 0.17 0.87 -0.75 4.13 4.56 8choA1 VAL 84 HB 0.07 -0.07 0.17 -0.04 2.12 2.24 8choA1 VAL 84 HG13 0.16 0.01 -0.12 -0.04 0.97 0.98 8choA1 VAL 84 HG23 0.21 -0.00 -0.15 -0.04 0.95 0.97 8choA1 SER 85 H 0.11 0.55 0.31 -0.55 8.46 8.88 8choA1 SER 85 HA -0.04 0.37 1.25 -0.75 4.49 5.32 8choA1 SER 85 HB2 0.03 -0.05 0.13 -0.04 3.95 4.02 8choA1 SER 85 HB3 -0.03 0.01 0.12 -0.04 3.93 3.99 8choA1 PHE 86 H -0.35 0.63 0.41 -0.55 8.34 8.48 8choA1 PHE 86 HA 0.03 0.16 0.62 -0.75 4.62 4.67 8choA1 PHE 86 HB2 0.03 0.06 0.10 -0.04 3.15 3.30 8choA1 PHE 86 HB3 0.02 0.12 -0.12 -0.04 3.06 3.03 8choA1 PHE 86 HD2 0.03 0.03 -0.40 -0.04 7.28 6.91 8choA1 PHE 86 HE2 -0.02 -0.02 -0.17 -0.04 7.38 7.13 8choA1 PHE 86 HZ -0.02 -0.03 -0.12 -0.04 7.32 7.11 8choA1 GLU 87 H 0.21 0.25 0.22 -0.55 8.60 8.74 8choA1 GLU 87 HA 0.01 0.35 1.04 -0.75 4.29 4.94 8choA1 GLU 87 HB2 0.03 0.00 -0.03 -0.04 2.09 2.05 8choA1 GLU 87 HB3 0.07 0.00 0.03 -0.04 1.99 2.05 8choA1 GLU 87 HG2 0.02 -0.07 -0.20 -0.04 2.34 2.05 8choA1 GLU 87 HG3 0.00 0.02 -0.27 -0.04 2.34 2.05 8choA1 TYR 88 H 0.12 0.55 0.17 -0.55 8.29 8.58 8choA1 TYR 88 HA 0.08 0.05 0.57 -0.75 4.56 4.50 8choA1 TYR 88 HB2 0.24 0.16 -0.18 -0.04 3.06 3.25 8choA1 TYR 88 HB3 0.17 0.02 -0.02 -0.04 2.98 3.11 8choA1 TYR 88 HD2 0.07 0.04 -0.02 -0.04 7.15 7.19 8choA1 TYR 88 HE2 0.03 0.01 -0.03 -0.04 6.85 6.81 8choA1 GLN 89 H -0.40 0.20 0.12 -0.55 8.47 7.84 8choA1 GLN 89 HE21 -0.10 0.00 0.01 -0.04 6.97 6.85 8choA1 GLN 89 HE22 -0.13 0.02 -0.00 -0.04 7.69 7.53 8choA1 GLN 89 HA -0.24 0.05 0.35 -0.75 4.36 3.75 8choA1 GLN 89 HB2 -0.22 0.20 0.01 -0.04 2.15 2.11 8choA1 GLN 89 HB3 -0.16 0.01 0.22 -0.04 2.02 2.05 8choA1 GLN 89 HG2 -1.54 -0.05 -0.13 -0.04 2.40 0.63 8choA1 GLN 89 HG3 -0.28 0.04 -0.04 -0.04 2.39 2.07 8choA1 GLY 90 H -0.07 0.03 -0.25 -0.55 8.43 7.60 8choA1 GLY 90 HA2 -0.03 -0.00 0.22 -0.51 4.01 3.70 8choA1 GLY 90 HA3 -0.03 0.12 0.41 -0.51 4.01 4.00 8choA1 ARG 91 H -0.00 0.30 -0.51 -0.55 8.46 7.70 8choA1 ARG 91 HA -0.01 0.11 0.91 -0.75 4.34 4.60 8choA1 ARG 91 HB2 0.02 0.07 -0.11 -0.04 1.90 1.84 8choA1 ARG 91 HB3 0.06 0.11 0.07 -0.04 1.80 2.01 8choA1 ARG 91 HG2 -0.01 -0.07 -0.06 -0.04 1.67 1.49 8choA1 ARG 91 HG3 0.01 -0.07 -0.20 -0.04 1.67 1.37 8choA1 ARG 91 HD2 0.03 -0.04 -0.24 -0.04 3.22 2.93 8choA1 ARG 91 HD3 0.00 -0.03 -0.17 -0.04 3.22 2.98 8choA1 LYS 92 H -0.03 0.13 0.18 -0.55 8.42 8.14 8choA1 LYS 92 HA -0.10 0.22 0.96 -0.75 4.32 4.64 8choA1 LYS 92 HB2 -0.06 -0.02 0.10 -0.04 1.87 1.85 8choA1 LYS 92 HB3 -0.07 0.07 0.02 -0.04 1.79 1.78 8choA1 LYS 92 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.40 8choA1 LYS 92 HG3 -0.02 -0.00 -0.09 -0.04 1.46 1.30 8choA1 LYS 92 HD2 -0.02 0.03 0.01 -0.04 1.69 1.68 8choA1 LYS 92 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 8choA1 LYS 92 HE2 -0.03 0.02 0.18 -0.04 2.99 3.11 8choA1 LYS 92 HE3 -0.02 0.02 0.08 -0.04 2.99 3.03 8choA1 THR 93 H -0.44 0.83 0.42 -0.55 8.28 8.54 8choA1 THR 93 HA -0.19 0.21 0.90 -0.75 4.39 4.56 8choA1 THR 93 HB -1.36 0.04 0.03 -0.04 4.32 2.99 8choA1 THR 93 HG23 -0.14 -0.02 -0.22 -0.04 1.22 0.81 8choA1 VAL 94 H -0.08 0.35 0.10 -0.55 8.24 8.06 8choA1 VAL 94 HA -0.07 0.31 1.03 -0.75 4.13 4.65 8choA1 VAL 94 HB 0.05 -0.00 0.20 -0.04 2.12 2.33 8choA1 VAL 94 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 8choA1 VAL 94 HG23 -0.05 -0.01 -0.12 -0.04 0.95 0.73 8choA1 VAL 95 H -0.01 0.72 0.35 -0.55 8.24 8.75 8choA1 VAL 95 HA -0.06 0.26 1.06 -0.75 4.13 4.63 8choA1 VAL 95 HB -0.16 -0.04 0.15 -0.04 2.12 2.03 8choA1 VAL 95 HG13 -0.63 0.00 -0.11 -0.04 0.97 0.19 8choA1 VAL 95 HG23 0.06 -0.00 -0.08 -0.04 0.95 0.88 8choA1 ALA 96 H -0.05 0.67 0.25 -0.55 8.40 8.73 8choA1 ALA 96 HA -0.20 0.33 1.18 -0.75 4.34 4.89 8choA1 ALA 96 HB3 0.07 -0.02 0.16 -0.04 1.41 1.57 8choA1 PRO 97 HA -0.01 0.22 0.89 -0.51 4.44 5.03 8choA1 PRO 97 HB2 -0.15 -0.04 -0.17 -0.04 2.28 1.89 8choA1 PRO 97 HB3 0.01 -0.01 -0.15 -0.04 2.02 1.83 8choA1 PRO 97 HG2 -0.62 0.00 -0.15 -0.04 2.03 1.22 8choA1 PRO 97 HG3 -0.73 -0.01 -0.19 -0.04 2.03 1.06 8choA1 PRO 97 HD2 -1.34 0.09 0.01 -0.04 3.68 2.40 8choA1 PRO 97 HD3 -0.53 0.28 -0.42 -0.04 3.65 2.93 8choA1 ILE 98 H 0.04 0.55 0.33 -0.55 8.25 8.61 8choA1 ILE 98 HA -0.01 0.27 0.93 -0.75 4.18 4.62 8choA1 ILE 98 HB 0.01 -0.03 0.20 -0.04 1.89 2.03 8choA1 ILE 98 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.43 8choA1 ILE 98 HG13 -0.00 0.07 -0.21 -0.04 1.21 1.03 8choA1 ILE 98 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.76 8choA1 ILE 98 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 8choA1 ASP 99 H -0.34 0.58 0.32 -0.55 8.40 8.41 8choA1 ASP 99 HA 0.00 0.26 1.20 -0.75 4.63 5.34 8choA1 ASP 99 HB2 -1.60 0.01 0.07 -0.04 2.71 1.15 8choA1 ASP 99 HB3 -0.40 -0.02 -0.04 -0.04 2.70 2.20 8choA1 HIS 100 H 0.09 0.38 0.33 -0.55 8.41 8.66 8choA1 HIS 100 HA -0.01 0.26 1.17 -0.75 4.63 5.28 8choA1 HIS 100 HB2 0.01 0.00 -0.09 -0.04 3.26 3.14 8choA1 HIS 100 HB3 0.05 -0.04 0.21 -0.04 3.20 3.38 8choA1 HIS 100 HD2 0.07 0.06 0.01 -0.04 6.97 7.06 8choA1 HIS 100 HE1 0.05 -0.03 -0.10 -0.04 7.75 7.63 8choA1 PHE 101 H 0.07 0.72 0.41 -0.55 8.34 8.98 8choA1 PHE 101 HA -0.27 0.31 1.09 -0.75 4.62 5.00 8choA1 PHE 101 HB2 0.05 -0.04 0.07 -0.04 3.15 3.19 8choA1 PHE 101 HB3 -0.62 -0.00 -0.10 -0.04 3.06 2.29 8choA1 PHE 101 HD2 -0.12 0.02 -0.25 -0.04 7.28 6.89 8choA1 PHE 101 HE2 -0.27 0.01 -0.16 -0.04 7.38 6.92 8choA1 PHE 101 HZ -1.41 0.01 -0.11 -0.04 7.32 5.77 8choA1 ARG 102 H -0.26 0.44 0.37 -0.55 8.46 8.46 8choA1 ARG 102 HA 0.06 0.33 1.06 -0.75 4.34 5.04 8choA1 ARG 102 HB2 -0.12 0.00 -0.02 -0.04 1.90 1.72 8choA1 ARG 102 HB3 -0.08 -0.14 0.18 -0.04 1.80 1.71 8choA1 ARG 102 HG2 0.05 0.15 0.10 -0.04 1.67 1.93 8choA1 ARG 102 HG3 0.06 0.04 0.10 -0.04 1.67 1.83 8choA1 ARG 102 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.10 8choA1 ARG 102 HD3 0.05 -0.00 -0.00 -0.04 3.22 3.22 8choA1 PHE 103 H 0.36 0.75 0.29 -0.55 8.34 9.19 8choA1 PHE 103 HA -0.05 0.14 0.92 -0.75 4.62 4.87 8choA1 PHE 103 HB2 0.03 -0.06 -0.01 -0.04 3.15 3.07 8choA1 PHE 103 HB3 0.03 0.02 -0.08 -0.04 3.06 2.99 8choA1 PHE 103 HD2 0.02 0.15 -0.44 -0.04 7.28 6.97 8choA1 PHE 103 HE2 -0.04 0.04 -0.19 -0.04 7.38 7.15 8choA1 PHE 103 HZ 0.10 0.06 -0.10 -0.04 7.32 7.33 8choA1 ASN 104 H 0.11 0.59 0.25 -0.55 8.53 8.93 8choA1 ASN 104 HD21 0.02 0.05 -0.06 -0.04 7.03 7.00 8choA1 ASN 104 HD22 0.01 0.05 -0.02 -0.04 7.74 7.74 8choA1 ASN 104 HA 0.06 0.24 0.82 -0.75 4.76 5.13 8choA1 ASN 104 HB2 0.03 -0.05 0.18 -0.04 2.88 2.99 8choA1 ASN 104 HB3 0.01 0.08 0.03 -0.04 2.79 2.87 8choA1 GLY 105 H 0.03 0.17 0.17 -0.55 8.43 8.26 8choA1 GLY 105 HA2 0.03 0.11 0.33 -0.51 4.01 3.97 8choA1 GLY 105 HA3 0.02 0.07 0.37 -0.51 4.01 3.95 8choA1 ALA 106 H 0.03 0.00 -0.13 -0.55 8.40 7.75 8choA1 ALA 106 HA -0.00 0.18 0.34 -0.75 4.34 4.10 8choA1 ALA 106 HB3 0.02 -0.00 0.05 -0.04 1.41 1.43 8choA1 GLY 107 H 0.08 0.27 -0.88 -0.55 8.43 7.35 8choA1 GLY 107 HA2 0.25 0.01 0.19 -0.51 4.01 3.95 8choA1 GLY 107 HA3 0.08 0.16 0.40 -0.51 4.01 4.14 8choA1 LYS 108 H 0.11 -0.12 -0.29 -0.55 8.42 7.56 8choA1 LYS 108 HA 0.03 0.36 0.79 -0.75 4.32 4.76 8choA1 LYS 108 HB2 0.00 -0.20 -0.16 -0.04 1.87 1.47 8choA1 LYS 108 HB3 -0.04 0.08 -0.28 -0.04 1.79 1.50 8choA1 LYS 108 HG2 0.05 0.02 -0.33 -0.04 1.46 1.15 8choA1 LYS 108 HG3 0.02 -0.09 -0.16 -0.04 1.46 1.18 8choA1 LYS 108 HD2 0.00 0.13 -0.35 -0.04 1.69 1.44 8choA1 LYS 108 HD3 0.03 0.08 -0.13 -0.04 1.68 1.62 8choA1 LYS 108 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.88 8choA1 LYS 108 HE3 0.02 -0.11 -0.08 -0.04 2.99 2.78 8choA1 VAL 109 H -0.36 0.71 0.30 -0.55 8.24 8.34 8choA1 VAL 109 HA -0.72 0.13 0.57 -0.75 4.13 3.36 8choA1 VAL 109 HB -1.21 -0.01 0.05 -0.04 2.12 0.91 8choA1 VAL 109 HG13 -0.92 -0.02 -0.17 -0.04 0.97 -0.19 8choA1 VAL 109 HG23 -1.25 0.04 -0.05 -0.04 0.95 -0.36 8choA1 VAL 110 H -0.23 0.63 0.49 -0.55 8.24 8.57 8choA1 VAL 110 HA -0.03 0.03 0.87 -0.75 4.13 4.25 8choA1 VAL 110 HB -0.02 0.02 -0.01 -0.04 2.12 2.06 8choA1 VAL 110 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.83 8choA1 VAL 110 HG23 -0.04 0.02 -0.14 -0.04 0.95 0.75 8choA1 SER 111 H -0.18 0.29 0.27 -0.55 8.46 8.29 8choA1 SER 111 HA -0.00 0.28 0.71 -0.75 4.49 4.73 8choA1 SER 111 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 8choA1 SER 111 HB3 -0.02 0.03 -0.15 -0.04 3.93 3.75 8choA1 MET 112 H 0.03 0.59 0.34 -0.55 8.47 8.88 8choA1 MET 112 HA 0.14 0.29 0.96 -0.75 4.52 5.15 8choA1 MET 112 HB2 0.12 -0.01 -0.14 -0.04 2.15 2.08 8choA1 MET 112 HB3 0.17 -0.06 0.11 -0.04 2.03 2.21 8choA1 MET 112 HG2 0.54 0.01 -0.07 -0.04 2.63 3.07 8choA1 MET 112 HG3 0.38 0.01 -0.13 -0.04 2.56 2.79 8choA1 MET 112 HE3 0.48 0.01 -0.17 -0.04 2.10 2.38 8choA1 ARG 113 H 0.18 0.45 0.30 -0.55 8.46 8.83 8choA1 ARG 113 HA 0.09 0.27 0.90 -0.75 4.34 4.85 8choA1 ARG 113 HB2 0.19 -0.01 0.16 -0.04 1.90 2.20 8choA1 ARG 113 HB3 0.09 -0.00 0.07 -0.04 1.80 1.92 8choA1 ARG 113 HG2 0.06 0.06 -0.07 -0.04 1.67 1.68 8choA1 ARG 113 HG3 0.10 -0.03 -0.39 -0.04 1.67 1.31 8choA1 ARG 113 HD2 0.11 0.00 -0.09 -0.04 3.22 3.20 8choA1 ARG 113 HD3 0.17 -0.01 -0.04 -0.04 3.22 3.30 8choA1 ALA 114 H 0.13 0.67 0.29 -0.55 8.40 8.94 8choA1 ALA 114 HA 0.19 0.17 1.02 -0.75 4.34 4.97 8choA1 ALA 114 HB3 0.33 -0.01 0.06 -0.04 1.41 1.75 8choA1 LEU 115 H 0.15 0.66 0.30 -0.55 8.37 8.94 8choA1 LEU 115 HA 0.03 0.04 0.94 -0.75 4.35 4.61 8choA1 LEU 115 HB2 0.05 0.06 0.10 -0.04 1.64 1.81 8choA1 LEU 115 HB3 0.05 -0.00 0.22 -0.04 1.64 1.86 8choA1 LEU 115 HG -0.00 -0.02 0.03 -0.04 1.64 1.61 8choA1 LEU 115 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 8choA1 LEU 115 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 8choA1 PHE 116 H -0.16 0.34 0.27 -0.55 8.34 8.23 8choA1 PHE 116 HA -0.02 0.06 0.36 -0.75 4.62 4.26 8choA1 PHE 116 HB2 -0.04 0.07 0.05 -0.04 3.15 3.19 8choA1 PHE 116 HB3 -0.05 0.08 0.05 -0.04 3.06 3.10 8choA1 PHE 116 HD2 0.00 -0.00 -0.40 -0.04 7.28 6.84 8choA1 PHE 116 HE2 0.05 -0.01 -0.13 -0.04 7.38 7.24 8choA1 PHE 116 HZ 0.05 0.04 -0.11 -0.04 7.32 7.25 8choA1 GLY 117 H 0.06 0.16 0.13 -0.55 8.43 8.22 8choA1 GLY 117 HA2 -0.22 0.30 0.86 -0.51 4.01 4.45 8choA1 GLY 117 HA3 -0.07 0.01 0.38 -0.51 4.01 3.81 8choA1 GLU 118 H -0.05 0.20 0.17 -0.55 8.60 8.38 8choA1 GLU 118 HA 0.01 0.14 0.34 -0.75 4.29 4.02 8choA1 GLU 118 HB2 -0.02 -0.03 0.16 -0.04 2.09 2.16 8choA1 GLU 118 HB3 -0.02 0.08 0.06 -0.04 1.99 2.08 8choA1 GLU 118 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 8choA1 GLU 118 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.31 8choA1 LYS 119 H -0.02 0.00 -0.25 -0.55 8.42 7.60 8choA1 LYS 119 HA -0.05 0.18 0.51 -0.75 4.32 4.21 8choA1 LYS 119 HB2 -0.00 -0.04 0.03 -0.04 1.87 1.82 8choA1 LYS 119 HB3 0.01 0.06 0.12 -0.04 1.79 1.94 8choA1 LYS 119 HG2 -0.01 -0.10 0.04 -0.04 1.46 1.34 8choA1 LYS 119 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 8choA1 LYS 119 HD2 0.00 0.06 0.05 -0.04 1.69 1.76 8choA1 LYS 119 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.58 8choA1 LYS 119 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 8choA1 LYS 119 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 8choA1 ASN 120 H -0.02 0.37 -0.47 -0.55 8.53 7.86 8choA1 ASN 120 HD21 0.05 -0.05 -0.06 -0.04 7.03 6.92 8choA1 ASN 120 HD22 0.10 0.12 -0.03 -0.04 7.74 7.89 8choA1 ASN 120 HA -0.12 0.23 0.82 -0.75 4.76 4.94 8choA1 ASN 120 HB2 0.18 -0.01 0.11 -0.04 2.88 3.12 8choA1 ASN 120 HB3 0.07 0.17 0.24 -0.04 2.79 3.22 8choA1 ILE 121 H -0.22 0.34 -0.32 -0.55 8.25 7.50 8choA1 ILE 121 HA -0.10 0.12 0.87 -0.75 4.18 4.32 8choA1 ILE 121 HB -0.03 0.09 0.20 -0.04 1.89 2.11 8choA1 ILE 121 HG12 0.13 0.00 -0.09 -0.04 1.49 1.50 8choA1 ILE 121 HG13 0.16 -0.02 -0.30 -0.04 1.21 1.02 8choA1 ILE 121 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 8choA1 ILE 121 HD13 0.17 -0.03 -0.12 -0.04 0.88 0.86 8choA1 HIS 122 H -0.05 0.64 0.20 -0.55 8.41 8.66 8choA1 HIS 122 HA -0.01 0.20 0.97 -0.75 4.63 5.03 8choA1 HIS 122 HB2 -0.04 -0.03 0.25 -0.04 3.26 3.41 8choA1 HIS 122 HB3 -0.02 -0.02 0.06 -0.04 3.20 3.17 8choA1 HIS 122 HD2 -0.01 -0.03 -0.03 -0.04 6.97 6.87 8choA1 HIS 122 HE1 -0.02 -0.02 0.03 -0.04 7.75 7.70 8choA1 ALA 123 H 0.01 0.25 0.07 -0.55 8.40 8.17 8choA1 ALA 123 HA -0.04 0.28 1.08 -0.75 4.34 4.91 8choA1 ALA 123 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.33 8choA1 GLY 124 H -0.02 0.24 0.18 -0.55 8.43 8.29 8choA1 GLY 124 HA2 0.00 0.13 0.54 -0.51 4.01 4.17 8choA1 GLY 124 HA3 -0.00 -0.05 0.42 -0.51 4.01 3.87 8choA1 ALA 125 H 0.00 0.10 0.07 -0.55 8.40 8.02 8choA1 ALA 125 HA 0.01 0.19 0.47 -0.75 4.34 4.26 8choA1 ALA 125 HB3 0.01 0.01 0.08 -0.04 1.41 1.47