============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 6 0.900 43.102 85.470 6.196 -99.200 -91.000 PHE 20 1.000 30.254 71.233 6.823 -99.200 -91.000 PHE 30 1.000 42.222 75.535 23.776 -99.200 -91.000 TYR 58 0.840 47.482 75.317 24.859 -99.200 -91.000 PHE 60 1.000 43.868 72.327 27.685 -99.200 -91.000 HIS 67 0.900 42.982 71.274 21.872 -99.200 -91.000 TRP 68 1.040 48.770 69.936 15.887 -99.200 -91.000 TRP6 68 1.020 47.555 67.919 16.025 -99.200 -91.000 PHE 69 1.000 48.434 77.934 18.161 -99.200 -91.000 TYR 76 0.840 40.311 74.492 15.916 -99.200 -91.000 HIS 78 0.900 44.692 69.384 12.299 -99.200 -91.000 HIS 79 0.900 39.800 69.776 18.436 -99.200 -91.000 TYR 88 0.840 43.235 64.079 13.287 -99.200 -91.000 TRP 108 1.040 26.649 76.983 22.390 -99.200 -91.000 TRP6 108 1.020 28.635 78.265 22.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3facC1 MET 1 HA -0.01 -0.10 0.27 -0.75 4.52 3.92 3facC1 MET 1 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.07 3facC1 MET 1 HB3 0.01 0.03 0.02 -0.04 2.03 2.05 3facC1 MET 1 HG2 -0.01 -0.01 0.07 -0.04 2.63 2.64 3facC1 MET 1 HG3 -0.03 0.03 0.13 -0.04 2.56 2.64 3facC1 MET 1 HE3 0.12 0.02 -0.04 -0.04 2.10 2.16 3facC1 LYS 2 H -0.01 0.06 0.19 -0.55 8.42 8.10 3facC1 LYS 2 HA -0.03 0.26 0.90 -0.75 4.32 4.69 3facC1 LYS 2 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.94 3facC1 LYS 2 HB3 -0.01 -0.08 0.17 -0.04 1.79 1.83 3facC1 LYS 2 HG2 -0.02 0.03 -0.16 -0.04 1.46 1.27 3facC1 LYS 2 HG3 -0.03 0.04 0.14 -0.04 1.46 1.56 3facC1 LYS 2 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 3facC1 LYS 2 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 3facC1 LYS 2 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 3facC1 LYS 2 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 3facC1 GLY 3 H -0.04 0.56 0.46 -0.55 8.43 8.86 3facC1 GLY 3 HA2 -0.01 0.41 0.96 -0.51 4.01 4.86 3facC1 GLY 3 HA3 -0.04 -0.07 0.20 -0.51 4.01 3.59 3facC1 THR 4 H -0.01 0.69 0.36 -0.55 8.28 8.77 3facC1 THR 4 HA -0.02 0.17 0.78 -0.75 4.39 4.57 3facC1 THR 4 HB -0.01 0.01 0.16 -0.04 4.32 4.44 3facC1 THR 4 HG23 -0.02 -0.03 -0.13 -0.04 1.22 0.99 3facC1 CYS 5 H 0.02 0.21 0.22 -0.55 8.50 8.40 3facC1 CYS 5 HA 0.06 0.22 0.65 -0.75 4.58 4.75 3facC1 CYS 5 HB2 0.09 -0.09 0.23 -0.04 2.97 3.16 3facC1 CYS 5 HB3 0.07 0.10 0.11 -0.04 2.97 3.21 3facC1 HIS 6 H 0.15 0.10 0.18 -0.55 8.41 8.29 3facC1 HIS 6 HA 0.01 0.22 0.42 -0.75 4.63 4.53 3facC1 HIS 6 HB2 0.02 0.06 0.14 -0.04 3.26 3.44 3facC1 HIS 6 HB3 0.02 -0.09 0.14 -0.04 3.20 3.23 3facC1 HIS 6 HD2 0.01 -0.02 -0.08 -0.04 6.97 6.83 3facC1 HIS 6 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 3facC1 CYS 7 H 0.08 -0.09 -0.01 -0.55 8.50 7.93 3facC1 CYS 7 HA -0.06 0.19 0.42 -0.75 4.58 4.38 3facC1 CYS 7 HB2 0.01 0.09 0.03 -0.04 2.97 3.07 3facC1 CYS 7 HB3 0.05 0.09 0.10 -0.04 2.97 3.16 3facC1 GLY 8 H -0.01 -0.01 -0.47 -0.55 8.43 7.40 3facC1 GLY 8 HA2 -0.03 0.14 0.24 -0.51 4.01 3.85 3facC1 GLY 8 HA3 -0.04 0.22 0.57 -0.51 4.01 4.24 3facC1 ALA 9 H 0.00 -0.12 -0.29 -0.55 8.40 7.44 3facC1 ALA 9 HA -0.00 0.16 0.38 -0.75 4.34 4.13 3facC1 ALA 9 HB3 0.02 -0.02 0.05 -0.04 1.41 1.42 3facC1 VAL 10 H 0.01 -0.13 -0.06 -0.55 8.24 7.52 3facC1 VAL 10 HA -0.02 0.38 0.99 -0.75 4.13 4.73 3facC1 VAL 10 HB 0.03 -0.16 0.05 -0.04 2.12 2.00 3facC1 VAL 10 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 3facC1 VAL 10 HG23 0.03 0.00 -0.15 -0.04 0.95 0.79 3facC1 GLU 11 H -0.04 0.70 0.37 -0.55 8.60 9.09 3facC1 GLU 11 HA -0.04 0.37 1.07 -0.75 4.29 4.94 3facC1 GLU 11 HB2 -0.03 0.07 -0.12 -0.04 2.09 1.97 3facC1 GLU 11 HB3 -0.04 -0.13 0.10 -0.04 1.99 1.88 3facC1 GLU 11 HG2 -0.05 -0.00 -0.11 -0.04 2.34 2.14 3facC1 GLU 11 HG3 -0.03 0.12 0.14 -0.04 2.34 2.53 3facC1 ILE 12 H -0.07 0.67 0.35 -0.55 8.25 8.65 3facC1 ILE 12 HA -0.14 -0.02 1.21 -0.75 4.18 4.48 3facC1 ILE 12 HB -0.27 0.09 -0.03 -0.04 1.89 1.64 3facC1 ILE 12 HG12 -0.10 -0.06 -0.13 -0.04 1.49 1.15 3facC1 ILE 12 HG13 -0.11 0.10 -0.41 -0.04 1.21 0.74 3facC1 ILE 12 HG23 -0.23 -0.04 -0.31 -0.04 0.93 0.31 3facC1 ILE 12 HD13 -0.19 -0.00 -0.26 -0.04 0.88 0.39 3facC1 GLU 13 H -0.13 0.58 0.33 -0.55 8.60 8.83 3facC1 GLU 13 HA -0.06 0.36 0.99 -0.75 4.29 4.83 3facC1 GLU 13 HB2 -0.06 -0.07 -0.03 -0.04 2.09 1.90 3facC1 GLU 13 HB3 -0.07 -0.04 0.09 -0.04 1.99 1.93 3facC1 GLU 13 HG2 -0.05 0.06 -0.30 -0.04 2.34 2.02 3facC1 GLU 13 HG3 -0.04 0.08 -0.04 -0.04 2.34 2.30 3facC1 VAL 14 H -0.05 0.81 0.29 -0.55 8.24 8.74 3facC1 VAL 14 HA -0.06 0.40 1.00 -0.75 4.13 4.71 3facC1 VAL 14 HB -0.12 -0.10 -0.30 -0.04 2.12 1.56 3facC1 VAL 14 HG13 -0.04 0.00 -0.22 -0.04 0.97 0.67 3facC1 VAL 14 HG23 -0.03 -0.02 -0.27 -0.04 0.95 0.58 3facC1 GLU 15 H -0.02 0.43 0.12 -0.55 8.60 8.58 3facC1 GLU 15 HA -0.04 0.17 0.90 -0.75 4.29 4.57 3facC1 GLU 15 HB2 -0.02 -0.09 0.26 -0.04 2.09 2.20 3facC1 GLU 15 HB3 -0.03 0.02 0.09 -0.04 1.99 2.03 3facC1 GLU 15 HG2 -0.03 0.06 -0.16 -0.04 2.34 2.17 3facC1 GLU 15 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.24 3facC1 LEU 16 H -0.07 0.16 0.00 -0.55 8.37 7.92 3facC1 LEU 16 HA -0.02 0.09 0.41 -0.75 4.35 4.07 3facC1 LEU 16 HB2 -0.18 -0.07 0.03 -0.04 1.64 1.38 3facC1 LEU 16 HB3 -0.13 0.05 0.06 -0.04 1.64 1.59 3facC1 LEU 16 HG -0.09 0.05 -0.04 -0.04 1.64 1.53 3facC1 LEU 16 HD13 -0.37 0.02 -0.12 -0.04 0.93 0.41 3facC1 LEU 16 HD23 0.02 -0.01 -0.19 -0.04 0.89 0.67 3facC1 LEU 17 H -0.01 0.54 0.26 -0.55 8.37 8.61 3facC1 LEU 17 HA -0.02 0.13 0.55 -0.75 4.35 4.26 3facC1 LEU 17 HB2 0.01 -0.09 -0.02 -0.04 1.64 1.49 3facC1 LEU 17 HB3 -0.00 -0.09 0.10 -0.04 1.64 1.60 3facC1 LEU 17 HG -0.01 0.03 -0.22 -0.04 1.64 1.41 3facC1 LEU 17 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 3facC1 LEU 17 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3facC1 ASN 18 H -0.03 0.12 -0.01 -0.55 8.53 8.06 3facC1 ASN 18 HA -0.04 0.28 0.83 -0.75 4.76 5.07 3facC1 ASN 18 HB2 -0.01 -0.07 0.12 -0.04 2.88 2.88 3facC1 ASN 18 HB3 -0.01 0.01 0.16 -0.04 2.79 2.91 3facC1 ASN 18 HD21 -0.01 -0.00 -0.08 -0.04 7.03 6.90 3facC1 ASN 18 HD22 -0.02 0.07 0.02 -0.04 7.74 7.78 3facC1 GLY 19 H -0.13 0.23 -0.37 -0.55 8.43 7.61 3facC1 GLY 19 HA2 -0.43 0.10 0.25 -0.51 4.01 3.43 3facC1 GLY 19 HA3 -0.24 0.05 0.38 -0.51 4.01 3.70 3facC1 PHE 20 H -0.14 0.20 0.17 -0.55 8.34 8.00 3facC1 PHE 20 HA 0.01 0.12 0.76 -0.75 4.62 4.76 3facC1 PHE 20 HB2 -0.00 0.07 0.07 -0.04 3.15 3.25 3facC1 PHE 20 HB3 -0.00 0.05 0.16 -0.04 3.06 3.22 3facC1 PHE 20 HD2 0.00 0.02 -0.05 -0.04 7.28 7.20 3facC1 PHE 20 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.29 3facC1 PHE 20 HZ -0.00 0.07 -0.06 -0.04 7.32 7.29 3facC1 ALA 21 H 0.02 0.38 -0.10 -0.55 8.40 8.15 3facC1 ALA 21 HA 0.06 0.09 0.43 -0.75 4.34 4.16 3facC1 ALA 21 HB3 0.02 -0.01 0.12 -0.04 1.41 1.49 3facC1 ASP 22 H 0.04 0.07 -0.18 -0.55 8.40 7.79 3facC1 ASP 22 HA 0.04 0.26 0.74 -0.75 4.63 4.91 3facC1 ASP 22 HB2 0.04 -0.01 0.14 -0.04 2.71 2.84 3facC1 ASP 22 HB3 0.03 0.01 0.02 -0.04 2.70 2.71 3facC1 ALA 23 H 0.08 0.43 -0.62 -0.55 8.40 7.74 3facC1 ALA 23 HA 0.08 0.12 0.53 -0.75 4.34 4.32 3facC1 ALA 23 HB3 0.07 -0.02 0.05 -0.04 1.41 1.47 3facC1 ARG 24 H 0.02 0.44 0.37 -0.55 8.46 8.74 3facC1 ARG 24 HA -0.08 0.32 0.84 -0.75 4.34 4.66 3facC1 ARG 24 HB2 0.03 -0.12 -0.08 -0.04 1.90 1.68 3facC1 ARG 24 HB3 -0.00 -0.15 -0.15 -0.04 1.80 1.46 3facC1 ARG 24 HG2 0.02 0.06 -0.31 -0.04 1.67 1.39 3facC1 ARG 24 HG3 0.03 0.48 -0.33 -0.04 1.67 1.81 3facC1 ARG 24 HD2 0.04 -0.00 -0.08 -0.04 3.22 3.13 3facC1 ARG 24 HD3 0.05 -0.10 -0.09 -0.04 3.22 3.05 3facC1 ARG 25 H -0.18 0.22 -0.06 -0.55 8.46 7.88 3facC1 ARG 25 HA -0.21 0.15 0.82 -0.75 4.34 4.34 3facC1 ARG 25 HB2 -1.16 0.31 0.16 -0.04 1.90 1.17 3facC1 ARG 25 HB3 -1.31 -0.02 -0.00 -0.04 1.80 0.43 3facC1 ARG 25 HG2 -0.39 0.12 -0.11 -0.04 1.67 1.26 3facC1 ARG 25 HG3 -0.53 -0.01 -0.22 -0.04 1.67 0.87 3facC1 ARG 25 HD2 -1.47 -0.01 -0.06 -0.04 3.22 1.64 3facC1 ARG 25 HD3 -0.95 -0.03 -0.08 -0.04 3.22 2.12 3facC1 CYS 26 H -0.01 0.15 0.03 -0.55 8.50 8.13 3facC1 CYS 26 HA 0.13 -0.06 0.51 -0.75 4.58 4.40 3facC1 CYS 26 HB2 0.09 0.06 0.08 -0.04 2.97 3.16 3facC1 CYS 26 HB3 0.03 0.05 0.09 -0.04 2.97 3.10 3facC1 ASP 27 H 0.18 0.08 0.20 -0.55 8.40 8.31 3facC1 ASP 27 HA 0.27 0.30 0.94 -0.75 4.63 5.38 3facC1 ASP 27 HB2 0.05 0.05 0.12 -0.04 2.71 2.89 3facC1 ASP 27 HB3 0.33 0.07 0.01 -0.04 2.70 3.08 3facC1 CYS 28 H 0.11 -0.05 -0.01 -0.55 8.50 8.00 3facC1 CYS 28 HA 0.07 0.17 0.43 -0.75 4.58 4.50 3facC1 CYS 28 HB2 0.13 0.04 0.13 -0.04 2.97 3.24 3facC1 CYS 28 HB3 0.11 0.07 0.14 -0.04 2.97 3.26 3facC1 SER 29 H 0.06 0.16 0.16 -0.55 8.46 8.29 3facC1 SER 29 HA 0.02 0.16 0.30 -0.75 4.49 4.21 3facC1 SER 29 HB2 -0.00 0.08 0.07 -0.04 3.95 4.06 3facC1 SER 29 HB3 0.02 0.03 0.15 -0.04 3.93 4.08 3facC1 PHE 30 H 0.17 -0.13 -0.65 -0.55 8.34 7.18 3facC1 PHE 30 HA -0.11 0.27 0.77 -0.75 4.62 4.79 3facC1 PHE 30 HB2 -0.25 0.02 -0.06 -0.04 3.15 2.83 3facC1 PHE 30 HB3 0.05 -0.13 0.02 -0.04 3.06 2.96 3facC1 PHE 30 HD2 -0.15 -0.02 -0.08 -0.04 7.28 6.99 3facC1 PHE 30 HE2 -0.72 0.03 -0.11 -0.04 7.38 6.54 3facC1 PHE 30 HZ -0.00 0.04 -0.12 -0.04 7.32 7.19 3facC1 CYS 31 H 0.04 -0.03 -0.05 -0.55 8.50 7.91 3facC1 CYS 31 HA -0.51 0.05 0.34 -0.75 4.58 3.71 3facC1 CYS 31 HB2 0.02 -0.08 -0.18 -0.04 2.97 2.68 3facC1 CYS 31 HB3 -0.09 0.12 -0.03 -0.04 2.97 2.93 3facC1 ARG 32 H 0.00 0.46 -0.39 -0.55 8.46 7.98 3facC1 ARG 32 HA 0.13 0.11 0.33 -0.75 4.34 4.16 3facC1 ARG 32 HB2 0.09 0.00 0.01 -0.04 1.90 1.96 3facC1 ARG 32 HB3 0.08 0.03 -0.09 -0.04 1.80 1.77 3facC1 ARG 32 HG2 -0.00 0.01 -0.28 -0.04 1.67 1.35 3facC1 ARG 32 HG3 -0.01 0.05 -0.48 -0.04 1.67 1.19 3facC1 ARG 32 HD2 -0.01 -0.03 -0.08 -0.04 3.22 3.06 3facC1 ARG 32 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 3facC1 ARG 33 H -0.14 0.22 -0.68 -0.55 8.46 7.30 3facC1 ARG 33 HA -0.08 0.07 0.45 -0.75 4.34 4.03 3facC1 ARG 33 HB2 -0.19 0.22 0.16 -0.04 1.90 2.05 3facC1 ARG 33 HB3 -0.13 -0.06 -0.00 -0.04 1.80 1.57 3facC1 ARG 33 HG2 -0.05 -0.04 0.01 -0.04 1.67 1.55 3facC1 ARG 33 HG3 -0.04 0.04 0.01 -0.04 1.67 1.63 3facC1 ARG 33 HD2 0.01 0.09 0.12 -0.04 3.22 3.40 3facC1 ARG 33 HD3 -0.03 -0.05 0.02 -0.04 3.22 3.12 3facC1 ARG 34 H -0.38 0.23 -0.10 -0.55 8.46 7.66 3facC1 ARG 34 HA -0.23 0.07 0.56 -0.75 4.34 3.99 3facC1 ARG 34 HB2 -0.47 0.06 0.16 -0.04 1.90 1.61 3facC1 ARG 34 HB3 -0.35 -0.10 0.02 -0.04 1.80 1.33 3facC1 ARG 34 HG2 -0.57 0.05 -0.04 -0.04 1.67 1.06 3facC1 ARG 34 HG3 -1.21 -0.05 -0.08 -0.04 1.67 0.28 3facC1 ARG 34 HD2 -0.83 -0.02 -0.03 -0.04 3.22 2.30 3facC1 ARG 34 HD3 -0.28 0.03 -0.03 -0.04 3.22 2.89 3facC1 GLY 35 H -0.14 0.65 -0.04 -0.55 8.43 8.35 3facC1 GLY 35 HA2 -0.03 0.03 0.28 -0.51 4.01 3.78 3facC1 GLY 35 HA3 -0.03 0.07 0.24 -0.51 4.01 3.78 3facC1 ALA 36 H -0.06 -0.03 -0.62 -0.55 8.40 7.14 3facC1 ALA 36 HA -0.01 0.11 0.51 -0.75 4.34 4.20 3facC1 ALA 36 HB3 0.20 -0.02 -0.00 -0.04 1.41 1.54 3facC1 ILE 37 H -0.01 0.06 0.18 -0.55 8.25 7.93 3facC1 ILE 37 HA -0.09 0.28 0.69 -0.75 4.18 4.30 3facC1 ILE 37 HB -0.06 -0.15 0.18 -0.04 1.89 1.82 3facC1 ILE 37 HG12 -0.16 0.11 -0.06 -0.04 1.49 1.34 3facC1 ILE 37 HG13 -0.10 -0.04 0.03 -0.04 1.21 1.05 3facC1 ILE 37 HG23 -0.06 0.02 -0.17 -0.04 0.93 0.67 3facC1 ILE 37 HD13 -0.10 -0.01 -0.01 -0.04 0.88 0.72 3facC1 ALA 38 H 0.02 0.66 0.34 -0.55 8.40 8.88 3facC1 ALA 38 HA 0.17 0.41 1.05 -0.75 4.34 5.22 3facC1 ALA 38 HB3 0.23 -0.04 -0.05 -0.04 1.41 1.50 3facC1 ALA 39 H 0.15 0.44 0.36 -0.55 8.40 8.81 3facC1 ALA 39 HA 0.12 0.15 0.81 -0.75 4.34 4.67 3facC1 ALA 39 HB3 0.20 0.04 0.00 -0.04 1.41 1.61 3facC1 THR 40 H 0.07 0.13 0.11 -0.55 8.28 8.04 3facC1 THR 40 HA 0.08 0.31 0.77 -0.75 4.39 4.79 3facC1 THR 40 HB 0.03 -0.09 0.09 -0.04 4.32 4.32 3facC1 THR 40 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 3facC1 ALA 41 H 0.08 0.38 0.27 -0.55 8.40 8.59 3facC1 ALA 41 HA 0.04 0.05 0.62 -0.75 4.34 4.29 3facC1 ALA 41 HB3 0.08 0.04 -0.22 -0.04 1.41 1.27 3facC1 ARG 42 H 0.03 0.23 0.13 -0.55 8.46 8.31 3facC1 ARG 42 HA 0.00 0.19 0.71 -0.75 4.34 4.49 3facC1 ARG 42 HB2 0.02 0.04 0.13 -0.04 1.90 2.05 3facC1 ARG 42 HB3 0.00 -0.02 0.11 -0.04 1.80 1.85 3facC1 ARG 42 HG2 -0.00 0.05 0.06 -0.04 1.67 1.73 3facC1 ARG 42 HG3 0.01 -0.05 0.06 -0.04 1.67 1.64 3facC1 ARG 42 HD2 -0.00 0.00 0.03 -0.04 3.22 3.21 3facC1 ARG 42 HD3 -0.00 0.01 0.02 -0.04 3.22 3.20 3facC1 LEU 43 H -0.07 0.54 0.25 -0.55 8.37 8.54 3facC1 LEU 43 HA -0.02 0.04 0.27 -0.75 4.35 3.89 3facC1 LEU 43 HB2 -0.06 -0.06 0.14 -0.04 1.64 1.62 3facC1 LEU 43 HB3 -0.07 0.04 -0.00 -0.04 1.64 1.57 3facC1 LEU 43 HG -0.19 0.15 -0.13 -0.04 1.64 1.43 3facC1 LEU 43 HD13 -0.12 0.11 0.11 -0.04 0.93 1.00 3facC1 LEU 43 HD23 -0.85 -0.01 -0.26 -0.04 0.89 -0.27 3facC1 SER 44 H 0.01 0.05 -0.19 -0.55 8.46 7.78 3facC1 SER 44 HA 0.03 0.11 0.39 -0.75 4.49 4.26 3facC1 SER 44 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 3facC1 SER 44 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 3facC1 ASP 45 H 0.06 0.59 -0.49 -0.55 8.40 8.01 3facC1 ASP 45 HA 0.01 0.21 0.89 -0.75 4.63 4.98 3facC1 ASP 45 HB2 0.03 -0.04 0.13 -0.04 2.71 2.79 3facC1 ASP 45 HB3 0.00 -0.06 0.27 -0.04 2.70 2.87 3facC1 LEU 46 H 0.09 0.50 -0.10 -0.55 8.37 8.31 3facC1 LEU 46 HA -0.09 0.36 1.06 -0.75 4.35 4.92 3facC1 LEU 46 HB2 -0.05 -0.07 -0.22 -0.04 1.64 1.26 3facC1 LEU 46 HB3 -0.05 0.01 -0.09 -0.04 1.64 1.47 3facC1 LEU 46 HG -0.36 0.02 -0.06 -0.04 1.64 1.19 3facC1 LEU 46 HD13 -0.38 -0.03 -0.22 -0.04 0.93 0.26 3facC1 LEU 46 HD23 -1.08 -0.00 -0.40 -0.04 0.89 -0.63 3facC1 ARG 47 H -0.21 0.36 0.20 -0.55 8.46 8.26 3facC1 ARG 47 HA -0.19 0.01 0.46 -0.75 4.34 3.87 3facC1 ARG 47 HB2 -0.09 0.02 -0.10 -0.04 1.90 1.69 3facC1 ARG 47 HB3 -0.06 0.15 0.05 -0.04 1.80 1.89 3facC1 ARG 47 HG2 -0.06 0.05 -0.57 -0.04 1.67 1.05 3facC1 ARG 47 HG3 -0.09 -0.03 -0.03 -0.04 1.67 1.48 3facC1 ARG 47 HD2 -0.04 0.01 -0.12 -0.04 3.22 3.03 3facC1 ARG 47 HD3 -0.04 0.01 -0.14 -0.04 3.22 3.01 3facC1 VAL 48 H -0.21 0.16 0.10 -0.55 8.24 7.75 3facC1 VAL 48 HA -0.21 0.07 0.68 -0.75 4.13 3.91 3facC1 VAL 48 HB -0.16 0.01 0.11 -0.04 2.12 2.03 3facC1 VAL 48 HG13 -0.11 -0.03 -0.19 -0.04 0.97 0.60 3facC1 VAL 48 HG23 -0.30 0.00 -0.06 -0.04 0.95 0.55 3facC1 VAL 49 H -0.11 0.54 0.54 -0.55 8.24 8.67 3facC1 VAL 49 HA -0.07 0.12 0.61 -0.75 4.13 4.04 3facC1 VAL 49 HB -0.06 0.02 -0.10 -0.04 2.12 1.94 3facC1 VAL 49 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 3facC1 VAL 49 HG23 -0.07 0.00 -0.12 -0.04 0.95 0.73 3facC1 ARG 50 H -0.07 0.47 0.30 -0.55 8.46 8.61 3facC1 ARG 50 HA -0.04 0.06 0.60 -0.75 4.34 4.21 3facC1 ARG 50 HB2 -0.03 0.15 -0.23 -0.04 1.90 1.74 3facC1 ARG 50 HB3 -0.03 0.01 -0.02 -0.04 1.80 1.71 3facC1 ARG 50 HG2 -0.02 0.05 0.01 -0.04 1.67 1.67 3facC1 ARG 50 HG3 -0.02 -0.05 0.16 -0.04 1.67 1.72 3facC1 ARG 50 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 3facC1 ARG 50 HD3 -0.02 0.05 -0.03 -0.04 3.22 3.18 3facC1 GLY 51 H -0.03 0.17 0.20 -0.55 8.43 8.22 3facC1 GLY 51 HA2 -0.01 0.03 0.38 -0.51 4.01 3.89 3facC1 GLY 51 HA3 -0.02 0.37 0.68 -0.51 4.01 4.53 3facC1 ALA 52 H -0.05 0.15 -0.23 -0.55 8.40 7.72 3facC1 ALA 52 HA -0.08 0.07 0.26 -0.75 4.34 3.83 3facC1 ALA 52 HB3 -0.08 0.04 0.00 -0.04 1.41 1.33 3facC1 GLU 53 H -0.02 0.01 -0.36 -0.55 8.60 7.69 3facC1 GLU 53 HA 0.00 0.14 0.40 -0.75 4.29 4.07 3facC1 GLU 53 HB2 0.01 0.06 0.08 -0.04 2.09 2.19 3facC1 GLU 53 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.98 3facC1 GLU 53 HG2 0.01 0.07 -0.34 -0.04 2.34 2.03 3facC1 GLU 53 HG3 0.00 0.04 -0.04 -0.04 2.34 2.29 3facC1 ASN 54 H 0.00 0.45 -0.38 -0.55 8.53 8.06 3facC1 ASN 54 HA 0.02 0.18 0.67 -0.75 4.76 4.87 3facC1 ASN 54 HB2 0.01 -0.02 0.05 -0.04 2.88 2.88 3facC1 ASN 54 HB3 0.02 0.02 0.05 -0.04 2.79 2.85 3facC1 ASN 54 HD21 0.03 0.00 0.00 -0.04 7.03 7.03 3facC1 ASN 54 HD22 0.02 0.06 -0.00 -0.04 7.74 7.78 3facC1 LEU 55 H 0.01 0.49 -0.52 -0.55 8.37 7.81 3facC1 LEU 55 HA 0.03 0.06 0.92 -0.75 4.35 4.60 3facC1 LEU 55 HB2 -0.02 0.24 0.12 -0.04 1.64 1.94 3facC1 LEU 55 HB3 0.11 -0.00 -0.12 -0.04 1.64 1.59 3facC1 LEU 55 HG 0.00 0.01 -0.27 -0.04 1.64 1.34 3facC1 LEU 55 HD13 -0.13 -0.02 -0.13 -0.04 0.93 0.61 3facC1 LEU 55 HD23 0.12 -0.02 -0.28 -0.04 0.89 0.67 3facC1 THR 56 H -0.23 0.58 0.30 -0.55 8.28 8.38 3facC1 THR 56 HA -0.07 0.15 0.77 -0.75 4.39 4.48 3facC1 THR 56 HB -1.53 -0.00 0.04 -0.04 4.32 2.79 3facC1 THR 56 HG23 -0.10 0.01 -0.12 -0.04 1.22 0.97 3facC1 LEU 57 H -0.01 0.18 0.18 -0.55 8.37 8.18 3facC1 LEU 57 HA -0.23 0.28 0.96 -0.75 4.35 4.61 3facC1 LEU 57 HB2 0.17 0.01 -0.02 -0.04 1.64 1.76 3facC1 LEU 57 HB3 0.04 -0.01 0.14 -0.04 1.64 1.76 3facC1 LEU 57 HG -0.13 -0.05 -0.35 -0.04 1.64 1.07 3facC1 LEU 57 HD13 -0.73 0.03 -0.06 -0.04 0.93 0.13 3facC1 LEU 57 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 3facC1 TYR 58 H -0.08 0.76 0.32 -0.55 8.29 8.74 3facC1 TYR 58 HA 0.01 0.18 1.02 -0.75 4.56 5.01 3facC1 TYR 58 HB2 0.28 0.03 -0.18 -0.04 3.06 3.15 3facC1 TYR 58 HB3 0.21 -0.04 0.06 -0.04 2.98 3.17 3facC1 TYR 58 HD2 -0.09 0.00 -0.03 -0.04 7.15 6.99 3facC1 TYR 58 HE2 -0.55 -0.03 -0.08 -0.04 6.85 6.15 3facC1 GLN 59 H -0.19 0.26 0.16 -0.55 8.47 8.16 3facC1 GLN 59 HA -0.38 0.18 0.96 -0.75 4.36 4.37 3facC1 GLN 59 HB2 -0.16 0.00 0.03 -0.04 2.15 1.98 3facC1 GLN 59 HB3 -0.22 -0.02 0.02 -0.04 2.02 1.75 3facC1 GLN 59 HG2 -0.30 0.27 0.01 -0.04 2.40 2.34 3facC1 GLN 59 HG3 -0.24 -0.14 -0.30 -0.04 2.39 1.68 3facC1 GLN 59 HE21 -0.11 0.02 -0.10 -0.04 6.97 6.75 3facC1 GLN 59 HE22 -0.20 0.08 -0.38 -0.04 7.69 7.15 3facC1 PHE 60 H -0.56 0.24 0.22 -0.55 8.34 7.68 3facC1 PHE 60 HA -0.20 0.18 0.47 -0.75 4.62 4.32 3facC1 PHE 60 HB2 -0.19 -0.04 0.12 -0.04 3.15 3.01 3facC1 PHE 60 HB3 -0.51 0.20 -0.22 -0.04 3.06 2.48 3facC1 PHE 60 HD2 -0.63 0.04 -0.30 -0.04 7.28 6.34 3facC1 PHE 60 HE2 -0.63 0.00 -0.10 -0.04 7.38 6.61 3facC1 PHE 60 HZ -0.06 -0.10 -0.07 -0.04 7.32 7.05 3facC1 GLY 61 H 0.15 0.21 0.13 -0.55 8.43 8.36 3facC1 GLY 61 HA2 0.06 0.10 0.37 -0.51 4.01 4.03 3facC1 GLY 61 HA3 0.02 -0.03 0.48 -0.51 4.01 3.98 3facC1 THR 62 H -0.12 0.09 0.30 -0.55 8.28 8.00 3facC1 THR 62 HA -0.06 0.15 0.47 -0.75 4.39 4.19 3facC1 THR 62 HB -0.07 0.09 0.12 -0.04 4.32 4.42 3facC1 THR 62 HG23 -0.04 0.00 0.09 -0.04 1.22 1.22 3facC1 ARG 63 H -0.23 0.49 -0.31 -0.55 8.46 7.85 3facC1 ARG 63 HA -0.25 -0.06 0.24 -0.75 4.34 3.52 3facC1 ARG 63 HB2 -0.09 0.19 -0.22 -0.04 1.90 1.74 3facC1 ARG 63 HB3 -0.11 0.00 0.09 -0.04 1.80 1.73 3facC1 ARG 63 HG2 -0.13 -0.11 -0.32 -0.04 1.67 1.07 3facC1 ARG 63 HG3 -0.09 0.13 -0.54 -0.04 1.67 1.14 3facC1 ARG 63 HD2 -0.04 -0.02 -0.12 -0.04 3.22 2.99 3facC1 ARG 63 HD3 -0.05 0.04 -0.13 -0.04 3.22 3.05 3facC1 THR 64 H -0.19 -0.16 -0.29 -0.55 8.28 7.09 3facC1 THR 64 HA -0.10 0.21 0.67 -0.75 4.39 4.41 3facC1 THR 64 HB -0.11 -0.18 0.07 -0.04 4.32 4.06 3facC1 THR 64 HG23 -0.07 0.03 -0.05 -0.04 1.22 1.09 3facC1 ALA 65 H -0.23 -0.15 0.07 -0.55 8.40 7.54 3facC1 ALA 65 HA -0.19 0.27 0.43 -0.75 4.34 4.10 3facC1 ALA 65 HB3 -0.25 -0.04 0.03 -0.04 1.41 1.11 3facC1 LYS 66 H -0.33 0.26 0.26 -0.55 8.42 8.07 3facC1 LYS 66 HA -0.55 0.20 0.91 -0.75 4.32 4.13 3facC1 LYS 66 HB2 -0.61 -0.09 0.15 -0.04 1.87 1.27 3facC1 LYS 66 HB3 -1.34 0.02 -0.05 -0.04 1.79 0.37 3facC1 LYS 66 HG2 -0.28 0.06 -0.21 -0.04 1.46 1.00 3facC1 LYS 66 HG3 -0.19 0.12 -0.19 -0.04 1.46 1.15 3facC1 LYS 66 HD2 0.17 -0.03 -0.03 -0.04 1.69 1.77 3facC1 LYS 66 HD3 0.06 -0.03 -0.07 -0.04 1.68 1.60 3facC1 LYS 66 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 3facC1 LYS 66 HE3 -0.01 0.07 -0.04 -0.04 2.99 2.98 3facC1 HIS 67 H -0.43 0.45 0.20 -0.55 8.41 8.09 3facC1 HIS 67 HA 0.04 0.10 1.04 -0.75 4.63 5.05 3facC1 HIS 67 HB2 0.12 0.18 0.21 -0.04 3.26 3.73 3facC1 HIS 67 HB3 0.34 0.02 -0.01 -0.04 3.20 3.51 3facC1 HIS 67 HD2 -0.30 0.11 -0.05 -0.04 6.97 6.69 3facC1 HIS 67 HE1 -0.01 -0.07 -0.15 -0.04 7.75 7.48 3facC1 TRP 68 H 0.43 0.45 0.38 -0.55 7.97 8.68 3facC1 TRP 68 HA 0.01 0.49 1.17 -0.75 4.62 5.54 3facC1 TRP 68 HB2 -0.27 0.04 0.10 -0.04 3.23 3.06 3facC1 TRP 68 HB3 -0.04 -0.07 -0.01 -0.04 3.23 3.07 3facC1 TRP 68 HD1 -0.06 0.09 -0.37 -0.04 7.22 6.85 3facC1 TRP 68 HE1 0.00 0.02 -0.14 -0.04 10.20 10.04 3facC1 TRP 68 HE3 -0.54 0.10 -0.27 -0.04 7.59 6.84 3facC1 TRP 68 HZ2 0.05 0.03 -0.09 -0.04 7.44 7.39 3facC1 TRP 68 HZ3 0.26 -0.05 -0.17 -0.04 7.13 7.13 3facC1 TRP 68 HH2 0.17 0.04 -0.07 -0.04 7.19 7.28 3facC1 PHE 69 H -0.01 0.47 0.28 -0.55 8.34 8.52 3facC1 PHE 69 HA 0.23 0.02 0.62 -0.75 4.62 4.74 3facC1 PHE 69 HB2 0.17 0.09 -0.40 -0.04 3.15 2.97 3facC1 PHE 69 HB3 0.27 0.06 -0.23 -0.04 3.06 3.11 3facC1 PHE 69 HD2 0.16 0.07 -0.50 -0.04 7.28 6.97 3facC1 PHE 69 HE2 0.05 -0.00 -0.17 -0.04 7.38 7.22 3facC1 PHE 69 HZ 0.01 0.01 -0.12 -0.04 7.32 7.18 3facC1 CYS 70 H 0.29 0.58 0.15 -0.55 8.50 8.97 3facC1 CYS 70 HA 0.13 0.23 0.59 -0.75 4.58 4.77 3facC1 CYS 70 HB2 0.13 0.10 0.21 -0.04 2.97 3.36 3facC1 CYS 70 HB3 0.17 -0.19 0.24 -0.04 2.97 3.14 3facC1 ARG 71 H 0.10 0.68 0.40 -0.55 8.46 9.09 3facC1 ARG 71 HA 0.29 0.14 0.47 -0.75 4.34 4.48 3facC1 ARG 71 HB2 0.10 0.02 0.12 -0.04 1.90 2.09 3facC1 ARG 71 HB3 0.05 0.02 0.04 -0.04 1.80 1.87 3facC1 ARG 71 HG2 0.06 0.12 0.18 -0.04 1.67 2.00 3facC1 ARG 71 HG3 0.06 -0.03 -0.17 -0.04 1.67 1.49 3facC1 ARG 71 HD2 0.03 0.07 -0.11 -0.04 3.22 3.16 3facC1 ARG 71 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 3facC1 THR 72 H 0.11 -0.14 -0.30 -0.55 8.28 7.40 3facC1 THR 72 HA 0.07 0.31 0.89 -0.75 4.39 4.92 3facC1 THR 72 HB 0.06 -0.22 0.15 -0.04 4.32 4.27 3facC1 THR 72 HG23 0.04 0.04 -0.06 -0.04 1.22 1.20 3facC1 CYS 73 H 0.10 -0.09 0.12 -0.55 8.50 8.08 3facC1 CYS 73 HA 0.08 0.30 0.70 -0.75 4.58 4.91 3facC1 CYS 73 HB2 0.14 0.13 0.18 -0.04 2.97 3.37 3facC1 CYS 73 HB3 0.12 0.08 0.13 -0.04 2.97 3.27 3facC1 GLY 74 H 0.15 0.11 -0.27 -0.55 8.43 7.88 3facC1 GLY 74 HA2 0.14 0.21 0.23 -0.51 4.01 4.08 3facC1 GLY 74 HA3 0.02 0.14 0.38 -0.51 4.01 4.04 3facC1 ILE 75 H 0.13 -0.18 -0.36 -0.55 8.25 7.29 3facC1 ILE 75 HA 0.10 0.19 0.49 -0.75 4.18 4.21 3facC1 ILE 75 HB 0.11 -0.23 0.17 -0.04 1.89 1.90 3facC1 ILE 75 HG12 0.10 -0.05 -0.01 -0.04 1.49 1.49 3facC1 ILE 75 HG13 0.12 -0.24 0.15 -0.04 1.21 1.20 3facC1 ILE 75 HG23 0.07 0.07 -0.15 -0.04 0.93 0.87 3facC1 ILE 75 HD13 0.03 0.07 -0.01 -0.04 0.88 0.93 3facC1 TYR 76 H 0.23 0.21 0.23 -0.55 8.29 8.42 3facC1 TYR 76 HA 0.28 0.13 0.70 -0.75 4.56 4.92 3facC1 TYR 76 HB2 0.11 0.05 0.10 -0.04 3.06 3.28 3facC1 TYR 76 HB3 0.05 0.01 0.21 -0.04 2.98 3.20 3facC1 TYR 76 HD2 0.16 0.14 -0.02 -0.04 7.15 7.38 3facC1 TYR 76 HE2 0.27 -0.03 -0.40 -0.04 6.85 6.65 3facC1 THR 77 H 0.23 0.23 0.19 -0.55 8.28 8.37 3facC1 THR 77 HA -0.12 0.18 0.78 -0.75 4.39 4.48 3facC1 THR 77 HB 0.12 0.01 -0.14 -0.04 4.32 4.27 3facC1 THR 77 HG23 0.09 0.02 -0.15 -0.04 1.22 1.14 3facC1 HIS 78 H 0.21 0.25 0.21 -0.55 8.41 8.53 3facC1 HIS 78 HA 0.15 0.30 0.72 -0.75 4.63 5.04 3facC1 HIS 78 HB2 0.05 0.02 0.06 -0.04 3.26 3.35 3facC1 HIS 78 HB3 -0.05 0.03 -0.22 -0.04 3.20 2.91 3facC1 HIS 78 HD2 -0.49 0.03 -0.24 -0.04 6.97 6.23 3facC1 HIS 78 HE1 -0.41 -0.02 -0.16 -0.04 7.75 7.12 3facC1 HIS 79 H 0.41 0.39 0.39 -0.55 8.41 9.06 3facC1 HIS 79 HA 0.34 0.17 0.73 -0.75 4.63 5.11 3facC1 HIS 79 HB2 -0.06 0.17 0.11 -0.04 3.26 3.45 3facC1 HIS 79 HB3 0.51 -0.02 -0.10 -0.04 3.20 3.55 3facC1 HIS 79 HD2 0.07 0.05 -0.42 -0.04 6.97 6.62 3facC1 HIS 79 HE1 0.27 0.01 -0.14 -0.04 7.75 7.85 3facC1 GLN 80 H -0.02 0.67 0.37 -0.55 8.47 8.94 3facC1 GLN 80 HA 0.07 0.23 0.96 -0.75 4.36 4.87 3facC1 GLN 80 HB2 0.25 -0.00 0.12 -0.04 2.15 2.48 3facC1 GLN 80 HB3 -0.08 -0.28 0.30 -0.04 2.02 1.93 3facC1 GLN 80 HG2 -0.08 0.17 -0.11 -0.04 2.40 2.34 3facC1 GLN 80 HG3 -0.16 0.05 0.02 -0.04 2.39 2.25 3facC1 GLN 80 HE21 -0.05 0.00 0.07 -0.04 6.97 6.96 3facC1 GLN 80 HE22 -0.07 -0.00 0.02 -0.04 7.69 7.60 3facC1 ARG 81 H -0.08 0.43 0.16 -0.55 8.46 8.42 3facC1 ARG 81 HA 0.09 -0.04 0.31 -0.75 4.34 3.94 3facC1 ARG 81 HB2 -0.02 0.20 0.01 -0.04 1.90 2.06 3facC1 ARG 81 HB3 0.04 -0.18 -0.05 -0.04 1.80 1.57 3facC1 ARG 81 HG2 0.08 -0.05 -0.12 -0.04 1.67 1.54 3facC1 ARG 81 HG3 -0.08 0.09 -0.27 -0.04 1.67 1.38 3facC1 ARG 81 HD2 0.01 0.01 -0.12 -0.04 3.22 3.09 3facC1 ARG 81 HD3 0.06 -0.05 -0.10 -0.04 3.22 3.08 3facC1 ARG 82 H 0.03 0.05 0.14 -0.55 8.46 8.14 3facC1 ARG 82 HA -0.06 0.22 0.48 -0.75 4.34 4.21 3facC1 ARG 82 HB2 -0.08 -0.04 0.12 -0.04 1.90 1.86 3facC1 ARG 82 HB3 -0.00 -0.06 0.16 -0.04 1.80 1.85 3facC1 ARG 82 HG2 -0.03 0.09 -0.29 -0.04 1.67 1.39 3facC1 ARG 82 HG3 -0.07 -0.03 0.02 -0.04 1.67 1.55 3facC1 ARG 82 HD2 -0.07 -0.07 0.05 -0.04 3.22 3.09 3facC1 ARG 82 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.16 3facC1 SER 83 H 0.02 0.01 0.04 -0.55 8.46 7.98 3facC1 SER 83 HA 0.00 0.10 0.33 -0.75 4.49 4.16 3facC1 SER 83 HB2 0.02 0.07 0.10 -0.04 3.95 4.10 3facC1 SER 83 HB3 0.03 -0.03 0.11 -0.04 3.93 4.00 3facC1 ASN 84 H -0.02 0.02 -1.43 -0.55 8.53 6.56 3facC1 ASN 84 HA -0.02 0.17 0.41 -0.75 4.76 4.56 3facC1 ASN 84 HB2 -0.00 0.20 -0.25 -0.04 2.88 2.78 3facC1 ASN 84 HB3 -0.01 -0.09 -0.03 -0.04 2.79 2.61 3facC1 ASN 84 HD21 -0.02 0.02 -0.03 -0.04 7.03 6.96 3facC1 ASN 84 HD22 -0.02 0.13 0.08 -0.04 7.74 7.89 3facC1 PRO 85 HA -0.07 0.21 0.47 -0.51 4.44 4.53 3facC1 PRO 85 HB2 -0.04 -0.01 0.06 -0.04 2.28 2.25 3facC1 PRO 85 HB3 -0.05 0.06 0.16 -0.04 2.02 2.16 3facC1 PRO 85 HG2 -0.04 0.02 0.06 -0.04 2.03 2.03 3facC1 PRO 85 HG3 -0.05 0.09 0.05 -0.04 2.03 2.08 3facC1 PRO 85 HD2 -0.03 0.08 0.11 -0.04 3.68 3.80 3facC1 PRO 85 HD3 -0.03 0.24 0.02 -0.04 3.65 3.84 3facC1 GLU 86 H -0.06 0.03 -0.91 -0.55 8.60 7.11 3facC1 GLU 86 HA -0.10 0.22 0.92 -0.75 4.29 4.57 3facC1 GLU 86 HB2 -0.04 0.00 -0.02 -0.04 2.09 1.99 3facC1 GLU 86 HB3 -0.05 -0.05 0.15 -0.04 1.99 2.01 3facC1 GLU 86 HG2 -0.04 -0.05 -0.24 -0.04 2.34 1.97 3facC1 GLU 86 HG3 -0.03 0.01 -0.04 -0.04 2.34 2.25 3facC1 GLU 87 H -0.10 0.49 0.10 -0.55 8.60 8.54 3facC1 GLU 87 HA -0.07 0.18 1.12 -0.75 4.29 4.76 3facC1 GLU 87 HB2 -0.03 -0.01 0.05 -0.04 2.09 2.07 3facC1 GLU 87 HB3 0.00 0.04 0.07 -0.04 1.99 2.07 3facC1 GLU 87 HG2 -0.01 0.03 -0.12 -0.04 2.34 2.20 3facC1 GLU 87 HG3 -0.03 -0.10 -0.28 -0.04 2.34 1.89 3facC1 TYR 88 H 0.10 0.70 0.37 -0.55 8.29 8.91 3facC1 TYR 88 HA 0.01 0.23 1.04 -0.75 4.56 5.08 3facC1 TYR 88 HB2 0.04 0.05 -0.05 -0.04 3.06 3.06 3facC1 TYR 88 HB3 0.11 -0.02 -0.11 -0.04 2.98 2.92 3facC1 TYR 88 HD2 0.17 0.05 -0.33 -0.04 7.15 7.00 3facC1 TYR 88 HE2 0.23 0.13 -0.07 -0.04 6.85 7.09 3facC1 GLY 89 H -0.00 0.64 0.40 -0.55 8.43 8.93 3facC1 GLY 89 HA2 0.10 0.24 0.92 -0.51 4.01 4.76 3facC1 GLY 89 HA3 -0.17 -0.05 0.29 -0.51 4.01 3.57 3facC1 VAL 90 H 0.17 0.58 0.24 -0.55 8.24 8.68 3facC1 VAL 90 HA 0.12 0.25 1.15 -0.75 4.13 4.89 3facC1 VAL 90 HB 0.09 -0.03 -0.08 -0.04 2.12 2.06 3facC1 VAL 90 HG13 0.00 0.04 -0.21 -0.04 0.97 0.76 3facC1 VAL 90 HG23 0.05 0.01 -0.31 -0.04 0.95 0.66 3facC1 ASN 91 H -0.15 0.66 0.21 -0.55 8.53 8.70 3facC1 ASN 91 HA 0.07 0.16 0.55 -0.75 4.76 4.79 3facC1 ASN 91 HB2 -0.71 0.06 0.00 -0.04 2.88 2.19 3facC1 ASN 91 HB3 -0.18 -0.02 0.29 -0.04 2.79 2.84 3facC1 ASN 91 HD21 0.13 -0.04 0.05 -0.04 7.03 7.13 3facC1 ASN 91 HD22 0.06 0.16 0.07 -0.04 7.74 8.00 3facC1 VAL 92 H 0.05 0.63 0.33 -0.55 8.24 8.70 3facC1 VAL 92 HA 0.08 0.02 0.27 -0.75 4.13 3.76 3facC1 VAL 92 HB -0.30 0.01 0.02 -0.04 2.12 1.81 3facC1 VAL 92 HG13 0.12 0.04 -0.05 -0.04 0.97 1.05 3facC1 VAL 92 HG23 -0.11 0.06 -0.01 -0.04 0.95 0.85 3facC1 ALA 93 H -0.02 0.02 -0.43 -0.55 8.40 7.42 3facC1 ALA 93 HA -0.04 0.27 0.56 -0.75 4.34 4.37 3facC1 ALA 93 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.44 3facC1 ILE 94 H -0.01 0.58 -0.21 -0.55 8.25 8.06 3facC1 ILE 94 HA 0.01 0.21 0.86 -0.75 4.18 4.51 3facC1 ILE 94 HB -0.01 -0.03 0.17 -0.04 1.89 1.98 3facC1 ILE 94 HG12 -0.04 0.49 0.15 -0.04 1.49 2.05 3facC1 ILE 94 HG13 -0.02 -0.01 -0.35 -0.04 1.21 0.80 3facC1 ILE 94 HG23 -0.02 -0.05 -0.01 -0.04 0.93 0.82 3facC1 ILE 94 HD13 -0.05 -0.06 -0.09 -0.04 0.88 0.63 3facC1 LEU 95 H 0.01 0.31 -0.23 -0.55 8.37 7.91 3facC1 LEU 95 HA 0.02 0.21 0.77 -0.75 4.35 4.60 3facC1 LEU 95 HB2 0.09 0.10 0.12 -0.04 1.64 1.91 3facC1 LEU 95 HB3 0.09 0.03 -0.01 -0.04 1.64 1.71 3facC1 LEU 95 HG 0.07 -0.03 -0.05 -0.04 1.64 1.59 3facC1 LEU 95 HD13 0.25 -0.02 -0.08 -0.04 0.93 1.04 3facC1 LEU 95 HD23 0.02 -0.01 -0.24 -0.04 0.89 0.61 3facC1 GLU 96 H 0.01 0.49 0.25 -0.55 8.60 8.80 3facC1 GLU 96 HA 0.01 -0.04 0.31 -0.75 4.29 3.82 3facC1 GLU 96 HB2 0.00 0.02 0.10 -0.04 2.09 2.18 3facC1 GLU 96 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 3facC1 GLU 96 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 3facC1 GLU 96 HG3 0.01 0.02 -0.15 -0.04 2.34 2.17 3facC1 GLY 97 H 0.01 0.08 0.14 -0.55 8.43 8.12 3facC1 GLY 97 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 3facC1 GLY 97 HA3 0.01 0.03 0.40 -0.51 4.01 3.95 3facC1 VAL 98 H 0.00 0.34 -0.18 -0.55 8.24 7.85 3facC1 VAL 98 HA -0.02 0.12 0.99 -0.75 4.13 4.47 3facC1 VAL 98 HB -0.01 0.19 0.17 -0.04 2.12 2.42 3facC1 VAL 98 HG13 -0.22 -0.06 -0.17 -0.04 0.97 0.48 3facC1 VAL 98 HG23 0.12 0.04 -0.34 -0.04 0.95 0.73 3facC1 ASN 99 H -0.04 0.18 0.04 -0.55 8.53 8.16 3facC1 ASN 99 HA -0.05 0.22 0.73 -0.75 4.76 4.91 3facC1 ASN 99 HB2 -0.02 0.05 0.05 -0.04 2.88 2.92 3facC1 ASN 99 HB3 -0.04 -0.03 0.14 -0.04 2.79 2.82 3facC1 ASN 99 HD21 -0.02 0.02 0.02 -0.04 7.03 7.00 3facC1 ASN 99 HD22 -0.02 0.04 0.01 -0.04 7.74 7.73 3facC1 PRO 100 HA -0.16 0.10 0.38 -0.51 4.44 4.25 3facC1 PRO 100 HB2 -0.08 0.07 0.01 -0.04 2.28 2.24 3facC1 PRO 100 HB3 -0.09 -0.00 0.07 -0.04 2.02 1.96 3facC1 PRO 100 HG2 -0.05 -0.01 0.08 -0.04 2.03 2.02 3facC1 PRO 100 HG3 -0.04 0.06 0.10 -0.04 2.03 2.10 3facC1 PRO 100 HD2 -0.04 0.06 0.29 -0.04 3.68 3.95 3facC1 PRO 100 HD3 -0.06 0.29 0.25 -0.04 3.65 4.09 3facC1 ARG 101 H -0.05 0.10 -0.25 -0.55 8.46 7.71 3facC1 ARG 101 HA -0.04 0.09 0.35 -0.75 4.34 3.99 3facC1 ARG 101 HB2 -0.03 0.01 0.07 -0.04 1.90 1.92 3facC1 ARG 101 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.71 3facC1 ARG 101 HG2 -0.02 0.04 -0.24 -0.04 1.67 1.41 3facC1 ARG 101 HG3 -0.01 0.00 0.01 -0.04 1.67 1.63 3facC1 ARG 101 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 3facC1 ARG 101 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 3facC1 ASP 102 H -0.06 0.26 -0.36 -0.55 8.40 7.69 3facC1 ASP 102 HA -0.03 0.06 0.42 -0.75 4.63 4.34 3facC1 ASP 102 HB2 -0.06 0.19 0.09 -0.04 2.71 2.88 3facC1 ASP 102 HB3 -0.03 0.00 0.03 -0.04 2.70 2.67 3facC1 LEU 103 H -0.10 0.35 -0.34 -0.55 8.37 7.74 3facC1 LEU 103 HA -0.05 -0.00 0.43 -0.75 4.35 3.97 3facC1 LEU 103 HB2 -0.11 0.18 0.10 -0.04 1.64 1.77 3facC1 LEU 103 HB3 -0.08 0.03 0.04 -0.04 1.64 1.59 3facC1 LEU 103 HG -0.29 -0.03 0.01 -0.04 1.64 1.28 3facC1 LEU 103 HD13 -0.27 -0.02 -0.01 -0.04 0.93 0.59 3facC1 LEU 103 HD23 -0.41 -0.01 -0.02 -0.04 0.89 0.41 3facC1 GLY 104 H -0.04 0.19 -0.38 -0.55 8.43 7.66 3facC1 GLY 104 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.76 3facC1 GLY 104 HA3 -0.01 0.11 0.44 -0.51 4.01 4.04 3facC1 GLU 105 H 0.01 0.05 0.10 -0.55 8.60 8.21 3facC1 GLU 105 HA 0.00 -0.01 0.39 -0.75 4.29 3.92 3facC1 GLU 105 HB2 0.03 -0.05 0.13 -0.04 2.09 2.16 3facC1 GLU 105 HB3 0.03 -0.03 0.17 -0.04 1.99 2.12 3facC1 GLU 105 HG2 0.07 -0.07 -0.03 -0.04 2.34 2.27 3facC1 GLU 105 HG3 0.06 0.04 -0.31 -0.04 2.34 2.10 3facC1 VAL 106 H -0.07 0.07 0.23 -0.55 8.24 7.92 3facC1 VAL 106 HA -0.03 0.18 0.81 -0.75 4.13 4.34 3facC1 VAL 106 HB -0.10 0.20 0.01 -0.04 2.12 2.19 3facC1 VAL 106 HG13 -0.06 0.06 -0.09 -0.04 0.97 0.84 3facC1 VAL 106 HG23 -0.24 -0.02 -0.09 -0.04 0.95 0.56 3facC1 PRO 107 HA 0.15 0.06 0.43 -0.51 4.44 4.56 3facC1 PRO 107 HB2 0.09 0.02 0.18 -0.04 2.28 2.52 3facC1 PRO 107 HB3 0.07 0.01 0.13 -0.04 2.02 2.19 3facC1 PRO 107 HG2 -0.01 -0.03 -0.03 -0.04 2.03 1.92 3facC1 PRO 107 HG3 0.02 0.01 0.05 -0.04 2.03 2.08 3facC1 PRO 107 HD2 -0.03 0.31 0.26 -0.04 3.68 4.18 3facC1 PRO 107 HD3 0.01 0.13 0.21 -0.04 3.65 3.96 3facC1 TRP 108 H 0.29 0.15 0.20 -0.55 7.97 8.07 3facC1 TRP 108 HA 0.02 0.26 0.90 -0.75 4.62 5.04 3facC1 TRP 108 HB2 0.01 -0.06 0.02 -0.04 3.23 3.16 3facC1 TRP 108 HB3 0.01 -0.02 0.12 -0.04 3.23 3.30 3facC1 TRP 108 HD1 0.01 -0.10 -0.14 -0.04 7.22 6.95 3facC1 TRP 108 HE1 0.00 -0.01 -0.05 -0.04 10.20 10.10 3facC1 TRP 108 HE3 -0.00 -0.04 -0.22 -0.04 7.59 7.29 3facC1 TRP 108 HZ2 -0.01 -0.02 -0.03 -0.04 7.44 7.34 3facC1 TRP 108 HZ3 -0.02 -0.01 -0.06 -0.04 7.13 6.99 3facC1 TRP 108 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 3facC1 THR 109 H 0.29 0.28 0.11 -0.55 8.28 8.41 3facC1 THR 109 HA 0.12 0.31 0.74 -0.75 4.39 4.80