============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 5 0.840 59.888 -10.962 15.051 -99.200 -91.000 PHE 20 1.000 48.868 -3.744 23.494 -99.200 -91.000 PHE 24 1.000 52.603 -3.389 27.076 -99.200 -91.000 PHE 27 1.000 51.399 -7.264 31.708 -99.200 -91.000 PHE 74 1.000 54.827 1.008 25.845 -99.200 -91.000 PHE 77 1.000 54.485 -6.993 27.356 -99.200 -91.000 PHE 101 1.000 27.492 -27.528 11.740 -99.200 -91.000 PHE 104 1.000 24.133 -22.251 6.291 -99.200 -91.000 TYR 111 0.840 25.736 -27.564 8.140 -99.200 -91.000 TYR 150 0.840 32.448 -28.044 8.398 -99.200 -91.000 PHE 153 1.000 27.114 -24.356 3.910 -99.200 -91.000 PHE 156 1.000 23.950 -26.650 -1.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1la0A1 MET 1 HA -0.02 -0.05 0.14 -0.75 4.52 3.83 1la0A1 MET 1 HB2 -0.05 -0.04 0.02 -0.04 2.15 2.03 1la0A1 MET 1 HB3 -0.06 0.01 -0.23 -0.04 2.03 1.71 1la0A1 MET 1 HG2 -0.03 0.00 0.00 -0.04 2.63 2.57 1la0A1 MET 1 HG3 -0.05 0.01 -0.02 -0.04 2.56 2.46 1la0A1 MET 1 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.00 1la0A1 ASP 2 H -0.02 0.11 -0.00 -0.55 8.40 7.95 1la0A1 ASP 2 HA -0.01 0.02 0.41 -0.75 4.63 4.29 1la0A1 ASP 2 HB2 -0.00 0.00 0.08 -0.04 2.71 2.75 1la0A1 ASP 2 HB3 -0.00 0.00 0.11 -0.04 2.70 2.77 1la0A1 ASP 3 H -0.01 0.28 0.29 -0.55 8.40 8.40 1la0A1 ASP 3 HA -0.01 -0.05 0.43 -0.75 4.63 4.25 1la0A1 ASP 3 HB2 0.00 0.29 -0.07 -0.04 2.71 2.90 1la0A1 ASP 3 HB3 0.02 -0.23 0.03 -0.04 2.70 2.48 1la0A1 ILE 4 H -0.15 0.14 0.12 -0.55 8.25 7.80 1la0A1 ILE 4 HA -0.14 0.22 0.54 -0.75 4.18 4.05 1la0A1 ILE 4 HB -0.65 -0.03 0.08 -0.04 1.89 1.24 1la0A1 ILE 4 HG12 -0.14 0.04 -0.08 -0.04 1.49 1.27 1la0A1 ILE 4 HG13 -0.13 -0.03 -0.26 -0.04 1.21 0.74 1la0A1 ILE 4 HG23 -0.33 0.02 -0.04 -0.04 0.93 0.54 1la0A1 ILE 4 HD13 -0.16 0.02 0.01 -0.04 0.88 0.72 1la0A1 TYR 5 H -0.12 -0.02 0.04 -0.55 8.29 7.64 1la0A1 TYR 5 HA -0.00 0.24 0.68 -0.75 4.56 4.71 1la0A1 TYR 5 HB2 -0.00 -0.07 0.14 -0.04 3.06 3.09 1la0A1 TYR 5 HB3 -0.01 0.06 0.03 -0.04 2.98 3.02 1la0A1 TYR 5 HD2 -0.01 0.01 0.03 -0.04 7.15 7.15 1la0A1 TYR 5 HE2 -0.01 0.02 -0.00 -0.04 6.85 6.82 1la0A1 LYS 6 H 0.11 0.03 -0.02 -0.55 8.42 7.98 1la0A1 LYS 6 HA 0.07 0.09 0.42 -0.75 4.32 4.15 1la0A1 LYS 6 HB2 0.05 -0.03 0.05 -0.04 1.87 1.91 1la0A1 LYS 6 HB3 0.05 0.06 -0.00 -0.04 1.79 1.85 1la0A1 LYS 6 HG2 0.05 0.05 0.00 -0.04 1.46 1.53 1la0A1 LYS 6 HG3 0.07 0.02 -0.03 -0.04 1.46 1.47 1la0A1 LYS 6 HD2 0.15 -0.17 0.00 -0.04 1.69 1.63 1la0A1 LYS 6 HD3 0.09 0.01 0.05 -0.04 1.68 1.78 1la0A1 LYS 6 HE2 0.05 0.00 -0.04 -0.04 2.99 2.96 1la0A1 LYS 6 HE3 0.07 0.07 0.00 -0.04 2.99 3.09 1la0A1 ALA 7 H 0.02 0.04 -0.65 -0.55 8.40 7.26 1la0A1 ALA 7 HA 0.02 0.05 0.31 -0.75 4.34 3.96 1la0A1 ALA 7 HB3 -0.01 0.06 0.04 -0.04 1.41 1.47 1la0A1 ALA 8 H 0.02 0.20 -0.32 -0.55 8.40 7.76 1la0A1 ALA 8 HA 0.03 0.11 0.27 -0.75 4.34 4.00 1la0A1 ALA 8 HB3 0.04 0.03 -0.01 -0.04 1.41 1.42 1la0A1 VAL 9 H 0.05 0.19 -0.42 -0.55 8.24 7.52 1la0A1 VAL 9 HA 0.05 0.01 0.27 -0.75 4.13 3.71 1la0A1 VAL 9 HB 0.06 -0.00 0.12 -0.04 2.12 2.26 1la0A1 VAL 9 HG13 0.09 -0.02 -0.07 -0.04 0.97 0.93 1la0A1 VAL 9 HG23 0.06 0.07 -0.04 -0.04 0.95 1.00 1la0A1 GLU 10 H 0.05 0.58 -0.07 -0.55 8.60 8.61 1la0A1 GLU 10 HA 0.05 -0.05 0.37 -0.75 4.29 3.90 1la0A1 GLU 10 HB2 0.03 0.22 0.12 -0.04 2.09 2.43 1la0A1 GLU 10 HB3 0.03 -0.05 0.02 -0.04 1.99 1.95 1la0A1 GLU 10 HG2 0.04 -0.04 0.04 -0.04 2.34 2.34 1la0A1 GLU 10 HG3 0.04 -0.06 0.06 -0.04 2.34 2.34 1la0A1 GLN 11 H 0.04 0.29 -0.87 -0.55 8.47 7.38 1la0A1 GLN 11 HA 0.03 0.07 0.74 -0.75 4.36 4.45 1la0A1 GLN 11 HB2 0.03 -0.01 0.01 -0.04 2.15 2.14 1la0A1 GLN 11 HB3 0.03 -0.02 0.15 -0.04 2.02 2.14 1la0A1 GLN 11 HG2 0.03 -0.06 0.05 -0.04 2.40 2.38 1la0A1 GLN 11 HG3 0.02 -0.03 0.01 -0.04 2.39 2.36 1la0A1 GLN 11 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1la0A1 GLN 11 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1la0A1 LEU 12 H 0.06 0.23 -0.33 -0.55 8.37 7.78 1la0A1 LEU 12 HA 0.08 0.07 0.69 -0.75 4.35 4.43 1la0A1 LEU 12 HB2 0.08 0.02 0.12 -0.04 1.64 1.82 1la0A1 LEU 12 HB3 0.11 -0.10 -0.02 -0.04 1.64 1.58 1la0A1 LEU 12 HG 0.06 0.36 0.09 -0.04 1.64 2.11 1la0A1 LEU 12 HD13 0.12 -0.10 0.06 -0.04 0.93 0.97 1la0A1 LEU 12 HD23 0.04 -0.04 -0.04 -0.04 0.89 0.81 1la0A1 THR 13 H 0.09 0.12 0.19 -0.55 8.28 8.13 1la0A1 THR 13 HA 0.04 0.19 0.63 -0.75 4.39 4.50 1la0A1 THR 13 HB 0.05 -0.22 0.14 -0.04 4.32 4.25 1la0A1 THR 13 HG23 0.03 -0.02 0.11 -0.04 1.22 1.29 1la0A1 GLU 14 H 0.03 0.22 0.19 -0.55 8.60 8.50 1la0A1 GLU 14 HA 0.04 0.12 0.42 -0.75 4.29 4.12 1la0A1 GLU 14 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 1la0A1 GLU 14 HB3 0.02 0.08 0.14 -0.04 1.99 2.19 1la0A1 GLU 14 HG2 0.02 -0.00 0.15 -0.04 2.34 2.46 1la0A1 GLU 14 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.24 1la0A1 GLU 15 H 0.02 0.06 -0.21 -0.55 8.60 7.92 1la0A1 GLU 15 HA -0.01 0.14 0.48 -0.75 4.29 4.14 1la0A1 GLU 15 HB2 0.00 -0.06 0.11 -0.04 2.09 2.11 1la0A1 GLU 15 HB3 -0.02 0.08 -0.01 -0.04 1.99 2.00 1la0A1 GLU 15 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 1la0A1 GLU 15 HG3 0.00 -0.07 0.01 -0.04 2.34 2.24 1la0A1 GLN 16 H 0.03 0.08 -0.12 -0.55 8.47 7.91 1la0A1 GLN 16 HA -0.18 0.11 0.48 -0.75 4.36 4.02 1la0A1 GLN 16 HB2 0.17 0.06 0.09 -0.04 2.15 2.42 1la0A1 GLN 16 HB3 0.05 0.01 0.11 -0.04 2.02 2.15 1la0A1 GLN 16 HG2 0.11 -0.11 0.16 -0.04 2.40 2.51 1la0A1 GLN 16 HG3 0.24 0.11 -0.12 -0.04 2.39 2.58 1la0A1 GLN 16 HE21 0.10 -0.06 0.13 -0.04 6.97 7.10 1la0A1 GLN 16 HE22 0.12 0.19 0.10 -0.04 7.69 8.06 1la0A1 LYS 17 H 0.07 0.29 -0.41 -0.55 8.42 7.82 1la0A1 LYS 17 HA 0.22 0.04 0.41 -0.75 4.32 4.24 1la0A1 LYS 17 HB2 0.09 0.26 0.11 -0.04 1.87 2.30 1la0A1 LYS 17 HB3 0.06 0.06 0.04 -0.04 1.79 1.91 1la0A1 LYS 17 HG2 0.11 -0.01 -0.05 -0.04 1.46 1.46 1la0A1 LYS 17 HG3 0.23 -0.04 0.04 -0.04 1.46 1.64 1la0A1 LYS 17 HD2 0.11 0.06 -0.13 -0.04 1.69 1.69 1la0A1 LYS 17 HD3 0.07 -0.01 -0.08 -0.04 1.68 1.62 1la0A1 LYS 17 HE2 0.24 -0.04 -0.03 -0.04 2.99 3.13 1la0A1 LYS 17 HE3 0.11 0.07 -0.03 -0.04 2.99 3.10 1la0A1 ASN 18 H -0.01 0.39 -0.20 -0.55 8.53 8.16 1la0A1 ASN 18 HA -0.02 0.03 0.39 -0.75 4.76 4.41 1la0A1 ASN 18 HB2 -0.03 -0.02 0.09 -0.04 2.88 2.87 1la0A1 ASN 18 HB3 -0.02 0.04 0.14 -0.04 2.79 2.92 1la0A1 ASN 18 HD21 -0.02 -0.01 0.14 -0.04 7.03 7.10 1la0A1 ASN 18 HD22 -0.04 -0.07 0.21 -0.04 7.74 7.80 1la0A1 GLU 19 H -0.15 0.19 -0.66 -0.55 8.60 7.43 1la0A1 GLU 19 HA -0.17 0.10 0.60 -0.75 4.29 4.06 1la0A1 GLU 19 HB2 -0.22 0.05 0.09 -0.04 2.09 1.96 1la0A1 GLU 19 HB3 -0.55 0.12 0.15 -0.04 1.99 1.67 1la0A1 GLU 19 HG2 -0.33 0.02 -0.01 -0.04 2.34 1.97 1la0A1 GLU 19 HG3 -0.27 -0.06 -0.02 -0.04 2.34 1.95 1la0A1 PHE 20 H -0.30 0.53 0.04 -0.55 8.34 8.05 1la0A1 PHE 20 HA -0.60 0.03 0.44 -0.75 4.62 3.74 1la0A1 PHE 20 HB2 -0.46 0.09 0.22 -0.04 3.15 2.96 1la0A1 PHE 20 HB3 -1.84 -0.05 0.01 -0.04 3.06 1.14 1la0A1 PHE 20 HD2 -0.20 -0.04 -0.12 -0.04 7.28 6.88 1la0A1 PHE 20 HE2 0.09 -0.02 -0.02 -0.04 7.38 7.39 1la0A1 PHE 20 HZ 0.06 0.06 0.01 -0.04 7.32 7.41 1la0A1 LYS 21 H -0.09 0.57 -0.17 -0.55 8.42 8.19 1la0A1 LYS 21 HA 0.14 0.00 0.33 -0.75 4.32 4.04 1la0A1 LYS 21 HB2 -0.01 0.10 0.08 -0.04 1.87 2.00 1la0A1 LYS 21 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.73 1la0A1 LYS 21 HG2 0.27 -0.06 0.03 -0.04 1.46 1.65 1la0A1 LYS 21 HG3 0.11 0.17 -0.00 -0.04 1.46 1.70 1la0A1 LYS 21 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 1la0A1 LYS 21 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 1la0A1 LYS 21 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1la0A1 LYS 21 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.95 1la0A1 ALA 22 H -0.10 0.26 -0.45 -0.55 8.40 7.57 1la0A1 ALA 22 HA -0.06 0.07 0.47 -0.75 4.34 4.06 1la0A1 ALA 22 HB3 -0.08 0.05 0.09 -0.04 1.41 1.42 1la0A1 ALA 23 H -0.15 0.49 -0.02 -0.55 8.40 8.18 1la0A1 ALA 23 HA -0.34 0.03 0.39 -0.75 4.34 3.67 1la0A1 ALA 23 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 1la0A1 PHE 24 H -0.04 0.76 -0.27 -0.55 8.34 8.23 1la0A1 PHE 24 HA -0.27 -0.02 0.41 -0.75 4.62 3.98 1la0A1 PHE 24 HB2 -0.10 0.17 0.08 -0.04 3.15 3.26 1la0A1 PHE 24 HB3 -0.16 -0.09 -0.06 -0.04 3.06 2.70 1la0A1 PHE 24 HD2 -0.70 -0.08 -0.18 -0.04 7.28 6.28 1la0A1 PHE 24 HE2 -0.45 0.06 -0.03 -0.04 7.38 6.92 1la0A1 PHE 24 HZ -0.44 -0.00 -0.10 -0.04 7.32 6.73 1la0A1 ASP 25 H -0.05 0.34 -0.41 -0.55 8.40 7.74 1la0A1 ASP 25 HA 0.02 0.01 0.38 -0.75 4.63 4.28 1la0A1 ASP 25 HB2 -0.05 0.16 0.28 -0.04 2.71 3.06 1la0A1 ASP 25 HB3 -0.03 -0.07 0.00 -0.04 2.70 2.57 1la0A1 ILE 26 H -0.32 0.29 -0.51 -0.55 8.25 7.16 1la0A1 ILE 26 HA -0.06 0.10 0.53 -0.75 4.18 3.99 1la0A1 ILE 26 HB -0.46 0.11 0.10 -0.04 1.89 1.60 1la0A1 ILE 26 HG12 -0.08 -0.05 -0.04 -0.04 1.49 1.28 1la0A1 ILE 26 HG13 -0.15 0.08 -0.05 -0.04 1.21 1.05 1la0A1 ILE 26 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1la0A1 ILE 26 HD13 -0.15 -0.03 -0.06 -0.04 0.88 0.59 1la0A1 PHE 27 H -0.54 0.34 -0.13 -0.55 8.34 7.46 1la0A1 PHE 27 HA 0.04 0.05 0.38 -0.75 4.62 4.33 1la0A1 PHE 27 HB2 -0.06 0.11 -0.02 -0.04 3.15 3.13 1la0A1 PHE 27 HB3 0.06 -0.12 -0.06 -0.04 3.06 2.90 1la0A1 PHE 27 HD2 -0.24 -0.06 -0.06 -0.04 7.28 6.88 1la0A1 PHE 27 HE2 0.18 -0.04 -0.19 -0.04 7.38 7.29 1la0A1 PHE 27 HZ 0.20 -0.01 -0.05 -0.04 7.32 7.42 1la0A1 VAL 28 H 0.07 0.24 -0.87 -0.55 8.24 7.13 1la0A1 VAL 28 HA 0.08 0.20 0.59 -0.75 4.13 4.24 1la0A1 VAL 28 HB 0.05 -0.24 0.01 -0.04 2.12 1.89 1la0A1 VAL 28 HG13 0.07 0.11 -0.37 -0.04 0.97 0.74 1la0A1 VAL 28 HG23 0.03 0.05 -0.10 -0.04 0.95 0.89 1la0A1 LEU 29 H 0.08 0.33 -0.63 -0.55 8.37 7.60 1la0A1 LEU 29 HA 0.03 0.09 0.65 -0.75 4.35 4.37 1la0A1 LEU 29 HB2 0.06 0.21 0.20 -0.04 1.64 2.07 1la0A1 LEU 29 HB3 0.03 -0.07 0.06 -0.04 1.64 1.62 1la0A1 LEU 29 HG 0.01 0.09 0.01 -0.04 1.64 1.72 1la0A1 LEU 29 HD13 0.02 -0.01 0.05 -0.04 0.93 0.94 1la0A1 LEU 29 HD23 0.01 -0.02 0.02 -0.04 0.89 0.87 1la0A1 GLY 30 H 0.02 0.27 0.12 -0.55 8.43 8.30 1la0A1 GLY 30 HA2 0.02 0.01 0.38 -0.51 4.01 3.91 1la0A1 GLY 30 HA3 0.02 0.14 0.82 -0.51 4.01 4.49 1la0A1 ALA 31 H 0.03 0.12 -0.60 -0.55 8.40 7.41 1la0A1 ALA 31 HA 0.02 0.01 0.28 -0.75 4.34 3.89 1la0A1 ALA 31 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 1la0A1 GLU 32 H 0.02 -0.10 0.09 -0.55 8.60 8.06 1la0A1 GLU 32 HA 0.01 0.31 0.86 -0.75 4.29 4.72 1la0A1 GLU 32 HB2 0.01 -0.19 0.19 -0.04 2.09 2.06 1la0A1 GLU 32 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 1la0A1 GLU 32 HG2 0.01 0.08 -0.04 -0.04 2.34 2.35 1la0A1 GLU 32 HG3 0.01 -0.03 -0.37 -0.04 2.34 1.91 1la0A1 ASP 33 H 0.02 0.00 0.14 -0.55 8.40 8.01 1la0A1 ASP 33 HA 0.02 0.16 0.48 -0.75 4.63 4.53 1la0A1 ASP 33 HB2 0.02 -0.02 0.12 -0.04 2.71 2.78 1la0A1 ASP 33 HB3 0.02 -0.07 0.01 -0.04 2.70 2.62 1la0A1 GLY 34 H 0.03 -0.21 -0.05 -0.55 8.43 7.66 1la0A1 GLY 34 HA2 0.04 0.13 0.21 -0.51 4.01 3.87 1la0A1 GLY 34 HA3 0.04 0.24 0.83 -0.51 4.01 4.61 1la0A1 CYS 35 H 0.04 -0.06 0.12 -0.55 8.50 8.05 1la0A1 CYS 35 HA 0.05 0.25 0.76 -0.75 4.58 4.89 1la0A1 CYS 35 HB2 0.04 0.15 0.18 -0.04 2.97 3.29 1la0A1 CYS 35 HB3 0.04 0.03 -0.16 -0.04 2.97 2.84 1la0A1 ILE 36 H 0.04 0.34 0.18 -0.55 8.25 8.26 1la0A1 ILE 36 HA 0.05 0.17 0.82 -0.75 4.18 4.46 1la0A1 ILE 36 HB 0.06 -0.04 -0.02 -0.04 1.89 1.85 1la0A1 ILE 36 HG12 0.18 0.04 -0.33 -0.04 1.49 1.34 1la0A1 ILE 36 HG13 0.11 0.37 -0.71 -0.04 1.21 0.94 1la0A1 ILE 36 HG23 0.02 -0.02 -0.30 -0.04 0.93 0.58 1la0A1 ILE 36 HD13 0.07 0.03 -0.33 -0.04 0.88 0.60 1la0A1 SER 37 H 0.02 0.08 0.13 -0.55 8.46 8.14 1la0A1 SER 37 HA -0.01 0.29 0.86 -0.75 4.49 4.88 1la0A1 SER 37 HB2 0.01 -0.12 0.26 -0.04 3.95 4.05 1la0A1 SER 37 HB3 -0.00 0.07 0.13 -0.04 3.93 4.08 1la0A1 THR 38 H -0.01 -0.10 0.21 -0.55 8.28 7.84 1la0A1 THR 38 HA -0.04 0.20 0.58 -0.75 4.39 4.37 1la0A1 THR 38 HB -0.03 0.14 0.09 -0.04 4.32 4.48 1la0A1 THR 38 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.07 1la0A1 LYS 39 H -0.01 0.14 0.25 -0.55 8.42 8.25 1la0A1 LYS 39 HA -0.01 0.13 0.50 -0.75 4.32 4.18 1la0A1 LYS 39 HB2 0.01 -0.05 0.20 -0.04 1.87 1.98 1la0A1 LYS 39 HB3 0.01 0.13 0.08 -0.04 1.79 1.97 1la0A1 LYS 39 HG2 -0.00 0.07 0.09 -0.04 1.46 1.58 1la0A1 LYS 39 HG3 -0.01 -0.10 0.12 -0.04 1.46 1.43 1la0A1 LYS 39 HD2 0.01 0.07 0.06 -0.04 1.69 1.78 1la0A1 LYS 39 HD3 0.00 0.05 0.05 -0.04 1.68 1.73 1la0A1 LYS 39 HE2 0.00 -0.19 0.13 -0.04 2.99 2.89 1la0A1 LYS 39 HE3 0.00 0.08 0.05 -0.04 2.99 3.08 1la0A1 GLU 40 H 0.01 -0.14 -0.08 -0.55 8.60 7.85 1la0A1 GLU 40 HA 0.06 0.20 0.50 -0.75 4.29 4.30 1la0A1 GLU 40 HB2 0.03 -0.40 0.18 -0.04 2.09 1.86 1la0A1 GLU 40 HB3 0.09 0.34 0.14 -0.04 1.99 2.52 1la0A1 GLU 40 HG2 0.06 0.10 0.15 -0.04 2.34 2.61 1la0A1 GLU 40 HG3 0.07 0.13 0.13 -0.04 2.34 2.63 1la0A1 LEU 41 H -0.03 0.01 -0.51 -0.55 8.37 7.29 1la0A1 LEU 41 HA -0.19 0.12 0.43 -0.75 4.35 3.95 1la0A1 LEU 41 HB2 -0.08 -0.10 -0.12 -0.04 1.64 1.30 1la0A1 LEU 41 HB3 -0.11 0.11 -0.08 -0.04 1.64 1.51 1la0A1 LEU 41 HG -0.29 -0.02 0.02 -0.04 1.64 1.31 1la0A1 LEU 41 HD13 -0.25 0.01 -0.10 -0.04 0.93 0.55 1la0A1 LEU 41 HD23 -0.22 0.01 -0.08 -0.04 0.89 0.56 1la0A1 GLY 42 H -0.05 0.26 -0.41 -0.55 8.43 7.68 1la0A1 GLY 42 HA2 -0.06 0.02 0.31 -0.51 4.01 3.77 1la0A1 GLY 42 HA3 -0.03 0.10 0.26 -0.51 4.01 3.84 1la0A1 LYS 43 H -0.03 0.25 -0.52 -0.55 8.42 7.56 1la0A1 LYS 43 HA 0.04 0.07 0.42 -0.75 4.32 4.10 1la0A1 LYS 43 HB2 0.09 0.02 0.09 -0.04 1.87 2.04 1la0A1 LYS 43 HB3 0.16 0.07 -0.01 -0.04 1.79 1.97 1la0A1 LYS 43 HG2 0.21 -0.01 -0.01 -0.04 1.46 1.61 1la0A1 LYS 43 HG3 0.11 -0.01 0.02 -0.04 1.46 1.53 1la0A1 LYS 43 HD2 0.38 0.01 -0.09 -0.04 1.69 1.95 1la0A1 LYS 43 HD3 0.16 -0.01 -0.05 -0.04 1.68 1.75 1la0A1 LYS 43 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.00 1la0A1 LYS 43 HE3 0.12 -0.01 0.02 -0.04 2.99 3.08 1la0A1 VAL 44 H -0.26 0.24 -0.32 -0.55 8.24 7.35 1la0A1 VAL 44 HA -0.20 0.06 0.39 -0.75 4.13 3.63 1la0A1 VAL 44 HB -0.32 0.17 0.15 -0.04 2.12 2.08 1la0A1 VAL 44 HG13 -0.18 -0.01 -0.09 -0.04 0.97 0.65 1la0A1 VAL 44 HG23 -1.22 -0.01 0.04 -0.04 0.95 -0.28 1la0A1 MET 45 H -0.11 0.31 -0.23 -0.55 8.47 7.89 1la0A1 MET 45 HA -0.05 0.04 0.46 -0.75 4.52 4.22 1la0A1 MET 45 HB2 -0.05 0.13 0.16 -0.04 2.15 2.34 1la0A1 MET 45 HB3 -0.04 -0.01 -0.01 -0.04 2.03 1.93 1la0A1 MET 45 HG2 -0.13 -0.02 -0.05 -0.04 2.63 2.39 1la0A1 MET 45 HG3 -0.09 -0.06 -0.06 -0.04 2.56 2.32 1la0A1 MET 45 HE3 -0.13 0.01 -0.09 -0.04 2.10 1.85 1la0A1 ARG 46 H -0.02 0.37 -0.08 -0.55 8.46 8.18 1la0A1 ARG 46 HA 0.01 0.07 0.41 -0.75 4.34 4.07 1la0A1 ARG 46 HB2 0.01 0.11 0.20 -0.04 1.90 2.18 1la0A1 ARG 46 HB3 0.04 0.07 0.03 -0.04 1.80 1.90 1la0A1 ARG 46 HG2 0.03 -0.00 -0.04 -0.04 1.67 1.62 1la0A1 ARG 46 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 1la0A1 ARG 46 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 1la0A1 ARG 46 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 1la0A1 MET 47 H 0.04 0.23 -0.75 -0.55 8.47 7.45 1la0A1 MET 47 HA 0.07 -0.00 0.33 -0.75 4.52 4.16 1la0A1 MET 47 HB2 0.13 0.11 0.14 -0.04 2.15 2.49 1la0A1 MET 47 HB3 0.10 -0.00 0.07 -0.04 2.03 2.16 1la0A1 MET 47 HG2 0.10 -0.01 -0.04 -0.04 2.63 2.63 1la0A1 MET 47 HG3 0.13 -0.03 0.03 -0.04 2.56 2.65 1la0A1 MET 47 HE3 0.38 -0.01 -0.02 -0.04 2.10 2.41 1la0A1 LEU 48 H 0.04 0.25 -0.10 -0.55 8.37 8.02 1la0A1 LEU 48 HA 0.04 0.00 0.39 -0.75 4.35 4.02 1la0A1 LEU 48 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 1la0A1 LEU 48 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.56 1la0A1 LEU 48 HG 0.05 0.00 0.09 -0.04 1.64 1.74 1la0A1 LEU 48 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 1la0A1 LEU 48 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.89 1la0A1 GLY 49 H 0.01 0.18 -0.15 -0.55 8.43 7.93 1la0A1 GLY 49 HA2 0.01 0.08 0.20 -0.51 4.01 3.80 1la0A1 GLY 49 HA3 0.01 0.10 0.76 -0.51 4.01 4.37 1la0A1 GLN 50 H 0.00 0.27 0.12 -0.55 8.47 8.32 1la0A1 GLN 50 HA -0.00 0.10 0.67 -0.75 4.36 4.38 1la0A1 GLN 50 HB2 -0.01 -0.05 -0.06 -0.04 2.15 1.99 1la0A1 GLN 50 HB3 -0.00 0.09 -0.27 -0.04 2.02 1.80 1la0A1 GLN 50 HG2 -0.01 0.09 0.01 -0.04 2.40 2.45 1la0A1 GLN 50 HG3 -0.02 -0.09 -0.18 -0.04 2.39 2.07 1la0A1 GLN 50 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.90 1la0A1 GLN 50 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 1la0A1 ASN 51 H -0.01 0.14 -0.01 -0.55 8.53 8.12 1la0A1 ASN 51 HA -0.01 0.22 0.88 -0.75 4.76 5.10 1la0A1 ASN 51 HB2 -0.00 0.02 0.13 -0.04 2.88 2.98 1la0A1 ASN 51 HB3 0.00 0.02 -0.05 -0.04 2.79 2.72 1la0A1 ASN 51 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 1la0A1 ASN 51 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 1la0A1 PRO 52 HA -0.02 0.08 0.41 -0.51 4.44 4.41 1la0A1 PRO 52 HB2 -0.03 -0.00 0.04 -0.04 2.28 2.24 1la0A1 PRO 52 HB3 -0.03 0.04 0.04 -0.04 2.02 2.03 1la0A1 PRO 52 HG2 -0.04 -0.00 -0.09 -0.04 2.03 1.86 1la0A1 PRO 52 HG3 -0.04 0.05 -0.05 -0.04 2.03 1.95 1la0A1 PRO 52 HD2 -0.03 0.20 0.06 -0.04 3.68 3.87 1la0A1 PRO 52 HD3 -0.02 0.07 -0.46 -0.04 3.65 3.19 1la0A1 THR 53 H -0.02 0.07 0.17 -0.55 8.28 7.95 1la0A1 THR 53 HA -0.02 0.30 0.74 -0.75 4.39 4.66 1la0A1 THR 53 HB -0.01 -0.06 0.13 -0.04 4.32 4.33 1la0A1 THR 53 HG23 -0.01 0.05 0.01 -0.04 1.22 1.23 1la0A1 PRO 54 HA -0.03 0.15 0.34 -0.51 4.44 4.39 1la0A1 PRO 54 HB2 -0.02 -0.00 -0.01 -0.04 2.28 2.21 1la0A1 PRO 54 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 1la0A1 PRO 54 HG2 -0.01 0.05 0.04 -0.04 2.03 2.06 1la0A1 PRO 54 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 1la0A1 PRO 54 HD2 -0.01 0.10 0.24 -0.04 3.68 3.96 1la0A1 PRO 54 HD3 -0.01 0.26 0.22 -0.04 3.65 4.08 1la0A1 GLU 55 H -0.02 0.11 -0.40 -0.55 8.60 7.74 1la0A1 GLU 55 HA -0.02 0.14 0.58 -0.75 4.29 4.24 1la0A1 GLU 55 HB2 -0.02 0.07 0.05 -0.04 2.09 2.15 1la0A1 GLU 55 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 1la0A1 GLU 55 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 1la0A1 GLU 55 HG3 -0.02 0.02 -0.12 -0.04 2.34 2.18 1la0A1 GLU 56 H -0.03 0.20 -0.22 -0.55 8.60 8.01 1la0A1 GLU 56 HA -0.03 0.15 0.56 -0.75 4.29 4.21 1la0A1 GLU 56 HB2 -0.03 0.06 0.14 -0.04 2.09 2.22 1la0A1 GLU 56 HB3 -0.03 0.06 0.03 -0.04 1.99 2.01 1la0A1 GLU 56 HG2 -0.02 -0.07 -0.08 -0.04 2.34 2.13 1la0A1 GLU 56 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.32 1la0A1 LEU 57 H -0.04 0.16 -0.31 -0.55 8.37 7.63 1la0A1 LEU 57 HA -0.07 0.14 0.49 -0.75 4.35 4.15 1la0A1 LEU 57 HB2 -0.05 0.03 0.07 -0.04 1.64 1.64 1la0A1 LEU 57 HB3 -0.09 0.00 -0.01 -0.04 1.64 1.50 1la0A1 LEU 57 HG -0.06 0.00 -0.09 -0.04 1.64 1.46 1la0A1 LEU 57 HD13 -0.06 -0.02 -0.20 -0.04 0.93 0.60 1la0A1 LEU 57 HD23 -0.10 0.01 -0.10 -0.04 0.89 0.66 1la0A1 GLN 58 H -0.04 0.19 -0.29 -0.55 8.47 7.79 1la0A1 GLN 58 HA -0.04 0.10 0.39 -0.75 4.36 4.05 1la0A1 GLN 58 HB2 -0.03 0.07 0.16 -0.04 2.15 2.31 1la0A1 GLN 58 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 1la0A1 GLN 58 HG2 -0.02 0.03 -0.00 -0.04 2.40 2.36 1la0A1 GLN 58 HG3 -0.03 -0.03 -0.14 -0.04 2.39 2.16 1la0A1 GLN 58 HE21 -0.03 -0.11 0.07 -0.04 6.97 6.86 1la0A1 GLN 58 HE22 -0.02 0.14 0.03 -0.04 7.69 7.79 1la0A1 GLU 59 H -0.04 0.24 -0.24 -0.55 8.60 8.02 1la0A1 GLU 59 HA -0.04 0.05 0.39 -0.75 4.29 3.93 1la0A1 GLU 59 HB2 -0.03 0.02 0.05 -0.04 2.09 2.09 1la0A1 GLU 59 HB3 -0.03 0.01 0.09 -0.04 1.99 2.03 1la0A1 GLU 59 HG2 -0.03 -0.01 0.06 -0.04 2.34 2.32 1la0A1 GLU 59 HG3 -0.04 -0.04 -0.10 -0.04 2.34 2.12 1la0A1 MET 60 H -0.06 0.17 -0.69 -0.55 8.47 7.35 1la0A1 MET 60 HA -0.07 0.09 0.52 -0.75 4.52 4.31 1la0A1 MET 60 HB2 -0.07 0.10 0.11 -0.04 2.15 2.26 1la0A1 MET 60 HB3 -0.09 0.09 0.08 -0.04 2.03 2.07 1la0A1 MET 60 HG2 -0.12 -0.03 -0.00 -0.04 2.63 2.44 1la0A1 MET 60 HG3 -0.08 -0.00 0.08 -0.04 2.56 2.52 1la0A1 MET 60 HE3 -0.14 -0.00 -0.04 -0.04 2.10 1.88 1la0A1 ILE 61 H -0.07 0.43 -0.21 -0.55 8.25 7.85 1la0A1 ILE 61 HA -0.11 0.05 0.53 -0.75 4.18 3.90 1la0A1 ILE 61 HB -0.06 0.17 0.16 -0.04 1.89 2.12 1la0A1 ILE 61 HG12 -0.10 -0.10 -0.05 -0.04 1.49 1.20 1la0A1 ILE 61 HG13 -0.10 0.14 0.02 -0.04 1.21 1.23 1la0A1 ILE 61 HG23 -0.05 -0.05 -0.19 -0.04 0.93 0.60 1la0A1 ILE 61 HD13 -0.06 -0.02 -0.13 -0.04 0.88 0.63 1la0A1 ASP 62 H -0.06 0.35 -0.12 -0.55 8.40 8.03 1la0A1 ASP 62 HA -0.04 -0.06 0.38 -0.75 4.63 4.16 1la0A1 ASP 62 HB2 -0.03 0.02 0.04 -0.04 2.71 2.69 1la0A1 ASP 62 HB3 -0.04 -0.03 0.09 -0.04 2.70 2.69 1la0A1 GLU 63 H -0.08 0.12 -0.57 -0.55 8.60 7.52 1la0A1 GLU 63 HA -0.08 0.09 0.50 -0.75 4.29 4.05 1la0A1 GLU 63 HB2 -0.09 0.05 0.10 -0.04 2.09 2.11 1la0A1 GLU 63 HB3 -0.13 -0.01 -0.03 -0.04 1.99 1.78 1la0A1 GLU 63 HG2 -0.05 -0.03 -0.04 -0.04 2.34 2.17 1la0A1 GLU 63 HG3 -0.05 -0.00 0.02 -0.04 2.34 2.26 1la0A1 VAL 64 H -0.12 0.13 -0.21 -0.55 8.24 7.48 1la0A1 VAL 64 HA -0.25 0.08 0.66 -0.75 4.13 3.86 1la0A1 VAL 64 HB -0.14 -0.04 0.20 -0.04 2.12 2.10 1la0A1 VAL 64 HG13 -0.15 -0.08 0.04 -0.04 0.97 0.74 1la0A1 VAL 64 HG23 -0.20 -0.01 0.00 -0.04 0.95 0.70 1la0A1 ASP 65 H -0.09 0.71 0.16 -0.55 8.40 8.63 1la0A1 ASP 65 HA -0.04 -0.14 0.46 -0.75 4.63 4.16 1la0A1 ASP 65 HB2 -0.05 0.06 0.16 -0.04 2.71 2.83 1la0A1 ASP 65 HB3 -0.04 0.07 0.10 -0.04 2.70 2.78 1la0A1 GLU 66 H -0.01 0.00 0.17 -0.55 8.60 8.22 1la0A1 GLU 66 HA -0.02 0.31 0.78 -0.75 4.29 4.61 1la0A1 GLU 66 HB2 0.00 -0.10 0.08 -0.04 2.09 2.03 1la0A1 GLU 66 HB3 0.00 0.02 0.18 -0.04 1.99 2.15 1la0A1 GLU 66 HG2 -0.01 0.03 -0.05 -0.04 2.34 2.27 1la0A1 GLU 66 HG3 -0.03 0.22 -0.62 -0.04 2.34 1.87 1la0A1 ASP 67 H -0.01 -0.08 -0.02 -0.55 8.40 7.74 1la0A1 ASP 67 HA 0.00 0.29 0.91 -0.75 4.63 5.08 1la0A1 ASP 67 HB2 0.01 -0.01 -0.04 -0.04 2.71 2.62 1la0A1 ASP 67 HB3 -0.00 -0.22 0.15 -0.04 2.70 2.59 1la0A1 GLY 68 H -0.01 -0.13 0.16 -0.55 8.43 7.90 1la0A1 GLY 68 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 1la0A1 GLY 68 HA3 -0.01 0.31 0.83 -0.51 4.01 4.63 1la0A1 SER 69 H -0.01 -0.13 0.17 -0.55 8.46 7.95 1la0A1 SER 69 HA -0.00 0.28 0.74 -0.75 4.49 4.75 1la0A1 SER 69 HB2 0.00 -0.10 0.09 -0.04 3.95 3.89 1la0A1 SER 69 HB3 0.00 0.04 -0.02 -0.04 3.93 3.92 1la0A1 GLY 70 H -0.01 -0.10 0.09 -0.55 8.43 7.86 1la0A1 GLY 70 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 1la0A1 GLY 70 HA3 -0.01 0.20 0.67 -0.51 4.01 4.36 1la0A1 THR 71 H -0.01 -0.04 0.10 -0.55 8.28 7.78 1la0A1 THR 71 HA -0.01 0.29 0.87 -0.75 4.39 4.79 1la0A1 THR 71 HB 0.01 -0.02 -0.03 -0.04 4.32 4.25 1la0A1 THR 71 HG23 0.00 0.02 -0.35 -0.04 1.22 0.86 1la0A1 VAL 72 H 0.00 0.72 0.35 -0.55 8.24 8.77 1la0A1 VAL 72 HA -0.02 0.06 0.68 -0.75 4.13 4.10 1la0A1 VAL 72 HB 0.04 -0.03 0.07 -0.04 2.12 2.15 1la0A1 VAL 72 HG13 -0.01 0.05 -0.14 -0.04 0.97 0.83 1la0A1 VAL 72 HG23 -0.09 0.05 -0.06 -0.04 0.95 0.80 1la0A1 ASP 73 H 0.03 0.08 0.16 -0.55 8.40 8.13 1la0A1 ASP 73 HA 0.07 0.30 0.88 -0.75 4.63 5.13 1la0A1 ASP 73 HB2 0.04 0.08 -0.04 -0.04 2.71 2.75 1la0A1 ASP 73 HB3 0.07 -0.24 0.09 -0.04 2.70 2.58 1la0A1 PHE 74 H 0.22 0.26 0.14 -0.55 8.34 8.40 1la0A1 PHE 74 HA -0.00 0.11 0.32 -0.75 4.62 4.30 1la0A1 PHE 74 HB2 0.07 0.08 0.13 -0.04 3.15 3.39 1la0A1 PHE 74 HB3 0.07 -0.02 0.04 -0.04 3.06 3.12 1la0A1 PHE 74 HD2 0.15 0.01 -0.19 -0.04 7.28 7.22 1la0A1 PHE 74 HE2 0.06 0.03 -0.05 -0.04 7.38 7.38 1la0A1 PHE 74 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 1la0A1 ASP 75 H 0.20 -0.06 -0.51 -0.55 8.40 7.49 1la0A1 ASP 75 HA 0.20 0.22 0.62 -0.75 4.63 4.92 1la0A1 ASP 75 HB2 0.15 0.01 0.03 -0.04 2.71 2.86 1la0A1 ASP 75 HB3 0.09 -0.08 0.07 -0.04 2.70 2.74 1la0A1 GLU 76 H 0.06 -0.00 0.02 -0.55 8.60 8.13 1la0A1 GLU 76 HA -0.01 0.17 0.31 -0.75 4.29 4.00 1la0A1 GLU 76 HB2 -0.00 -0.28 0.15 -0.04 2.09 1.91 1la0A1 GLU 76 HB3 -0.05 0.10 -0.11 -0.04 1.99 1.90 1la0A1 GLU 76 HG2 -0.02 0.22 0.11 -0.04 2.34 2.61 1la0A1 GLU 76 HG3 0.02 -0.03 0.08 -0.04 2.34 2.36 1la0A1 PHE 77 H 0.07 0.32 -0.65 -0.55 8.34 7.53 1la0A1 PHE 77 HA -0.20 0.04 0.40 -0.75 4.62 4.10 1la0A1 PHE 77 HB2 -0.36 0.07 -0.07 -0.04 3.15 2.75 1la0A1 PHE 77 HB3 -0.54 0.04 -0.01 -0.04 3.06 2.51 1la0A1 PHE 77 HD2 -0.32 -0.01 -0.37 -0.04 7.28 6.53 1la0A1 PHE 77 HE2 -0.12 0.01 -0.12 -0.04 7.38 7.10 1la0A1 PHE 77 HZ -0.50 0.02 -0.07 -0.04 7.32 6.72 1la0A1 LEU 78 H 0.09 0.28 -0.14 -0.55 8.37 8.05 1la0A1 LEU 78 HA 0.03 0.03 0.28 -0.75 4.35 3.94 1la0A1 LEU 78 HB2 0.02 0.11 0.11 -0.04 1.64 1.84 1la0A1 LEU 78 HB3 -0.08 0.02 -0.06 -0.04 1.64 1.48 1la0A1 LEU 78 HG 0.05 -0.03 0.10 -0.04 1.64 1.72 1la0A1 LEU 78 HD13 0.02 0.05 0.08 -0.04 0.93 1.05 1la0A1 LEU 78 HD23 -0.77 -0.01 -0.01 -0.04 0.89 0.06 1la0A1 VAL 79 H -0.00 0.21 -0.66 -0.55 8.24 7.24 1la0A1 VAL 79 HA 0.07 0.06 0.36 -0.75 4.13 3.87 1la0A1 VAL 79 HB -0.07 0.22 0.06 -0.04 2.12 2.30 1la0A1 VAL 79 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 1la0A1 VAL 79 HG23 0.04 0.05 -0.05 -0.04 0.95 0.94 1la0A1 MET 80 H -0.15 0.44 -0.22 -0.55 8.47 7.99 1la0A1 MET 80 HA -0.11 0.00 0.42 -0.75 4.52 4.08 1la0A1 MET 80 HB2 -0.42 0.28 0.18 -0.04 2.15 2.15 1la0A1 MET 80 HB3 -0.28 -0.04 -0.01 -0.04 2.03 1.66 1la0A1 MET 80 HG2 -0.19 -0.01 0.05 -0.04 2.63 2.44 1la0A1 MET 80 HG3 -0.24 0.07 0.09 -0.04 2.56 2.43 1la0A1 MET 80 HE3 -0.78 0.01 0.00 -0.04 2.10 1.30 1la0A1 MET 81 H -0.05 0.33 -0.50 -0.55 8.47 7.70 1la0A1 MET 81 HA 0.03 0.11 0.61 -0.75 4.52 4.52 1la0A1 MET 81 HB2 0.05 0.09 0.09 -0.04 2.15 2.33 1la0A1 MET 81 HB3 0.17 -0.02 0.16 -0.04 2.03 2.30 1la0A1 MET 81 HG2 0.05 0.03 -0.15 -0.04 2.63 2.51 1la0A1 MET 81 HG3 0.06 0.00 -0.11 -0.04 2.56 2.47 1la0A1 MET 81 HE3 0.23 -0.00 -0.04 -0.04 2.10 2.24 1la0A1 VAL 82 H 0.03 0.21 -0.58 -0.55 8.24 7.36 1la0A1 VAL 82 HA 0.05 0.18 0.85 -0.75 4.13 4.46 1la0A1 VAL 82 HB 0.09 0.10 0.20 -0.04 2.12 2.47 1la0A1 VAL 82 HG13 0.03 -0.03 -0.02 -0.04 0.97 0.91 1la0A1 VAL 82 HG23 0.04 -0.05 -0.31 -0.04 0.95 0.60 1la0A1 ARG 83 H 0.09 0.27 0.12 -0.55 8.46 8.38 1la0A1 ARG 83 HA 0.06 0.04 0.38 -0.75 4.34 4.06 1la0A1 ARG 83 HB2 0.13 -0.03 0.07 -0.04 1.90 2.03 1la0A1 ARG 83 HB3 0.31 -0.01 0.11 -0.04 1.80 2.17 1la0A1 ARG 83 HG2 0.04 0.09 0.17 -0.04 1.67 1.92 1la0A1 ARG 83 HG3 0.03 0.06 -0.11 -0.04 1.67 1.61 1la0A1 ARG 83 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.17 1la0A1 ARG 83 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.13 1la0A1 CYS 84 H 0.03 0.08 -0.50 -0.55 8.50 7.56 1la0A1 CYS 84 HA 0.02 0.05 0.66 -0.75 4.58 4.55 1la0A1 CYS 84 HB2 0.02 0.01 0.07 -0.04 2.97 3.03 1la0A1 CYS 84 HB3 0.02 0.05 -0.02 -0.04 2.97 2.98 1la0A1 MET 85 H 0.02 0.12 0.10 -0.55 8.47 8.16 1la0A1 MET 85 HA 0.02 0.08 0.29 -0.75 4.52 4.16 1la0A1 MET 85 HB2 0.01 0.04 0.05 -0.04 2.15 2.22 1la0A1 MET 85 HB3 0.02 -0.04 0.01 -0.04 2.03 1.97 1la0A1 MET 85 HG2 0.01 0.05 -0.01 -0.04 2.63 2.65 1la0A1 MET 85 HG3 0.01 0.05 0.07 -0.04 2.56 2.65 1la0A1 MET 85 HE3 0.00 0.00 0.00 -0.04 2.10 2.06 1la0A1 LYS 86 H 0.02 0.11 0.06 -0.55 8.42 8.07 1la0A1 LYS 86 HA 0.03 0.16 0.48 -0.75 4.32 4.24 1la0A1 LYS 86 HB2 0.03 -0.01 0.19 -0.04 1.87 2.03 1la0A1 LYS 86 HB3 0.03 0.05 0.12 -0.04 1.79 1.95 1la0A1 LYS 86 HG2 0.02 0.00 0.10 -0.04 1.46 1.54 1la0A1 LYS 86 HG3 0.02 0.00 0.00 -0.04 1.46 1.45 1la0A1 LYS 86 HD2 0.02 -0.02 0.05 -0.04 1.69 1.69 1la0A1 LYS 86 HD3 0.02 0.00 0.09 -0.04 1.68 1.75 1la0A1 LYS 86 HE2 0.03 0.02 0.05 -0.04 2.99 3.05 1la0A1 LYS 86 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 1la0A1 ASP 87 H 0.02 0.57 -0.60 -0.55 8.40 7.84 1la0A1 ASP 87 HA 0.01 -0.04 0.45 -0.75 4.63 4.30 1la0A1 ASP 87 HB2 0.01 -0.11 -0.20 -0.04 2.71 2.37 1la0A1 ASP 87 HB3 0.02 0.20 -0.24 -0.04 2.70 2.64 1la0A1 ASP 88 H 0.01 0.10 0.10 -0.55 8.40 8.06 1la0A1 ASP 88 HA 0.01 0.18 0.61 -0.75 4.63 4.67 1la0A1 ASP 88 HB2 0.01 0.00 0.09 -0.04 2.71 2.77 1la0A1 ASP 88 HB3 0.00 0.00 0.01 -0.04 2.70 2.67 1la0A1 SER 89 H 0.01 -0.13 0.08 -0.55 8.46 7.88 1la0A1 SER 89 HA 0.01 0.23 0.85 -0.75 4.49 4.83 1la0A1 SER 89 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1la0A1 SER 89 HB3 0.00 0.02 -0.02 -0.04 3.93 3.88 1la0A1 LYS 90 H 0.01 -0.18 0.01 -0.55 8.42 7.70 1la0A1 LYS 90 HA 0.01 0.06 0.35 -0.75 4.32 3.99 1la0A1 LYS 90 HB2 0.01 -0.06 0.13 -0.04 1.87 1.91 1la0A1 LYS 90 HB3 0.01 0.11 -0.03 -0.04 1.79 1.85 1la0A1 LYS 90 HG2 0.02 0.07 -0.01 -0.04 1.46 1.50 1la0A1 LYS 90 HG3 0.02 -0.09 0.06 -0.04 1.46 1.41 1la0A1 LYS 90 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1la0A1 LYS 90 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1la0A1 LYS 90 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1la0A1 LYS 90 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1la0A1 GLY 91 H 0.02 0.06 -0.06 -0.55 8.43 7.90 1la0A1 GLY 91 HA2 0.02 0.18 0.44 -0.51 4.01 4.14 1la0A1 GLY 91 HA3 0.02 -0.01 0.34 -0.51 4.01 3.85 1la0A1 LYS 92 H 0.03 0.23 0.19 -0.55 8.42 8.31 1la0A1 LYS 92 HA 0.03 0.16 0.48 -0.75 4.32 4.23 1la0A1 LYS 92 HB2 0.02 0.08 -0.50 -0.04 1.87 1.43 1la0A1 LYS 92 HB3 0.02 0.01 -0.04 -0.04 1.79 1.74 1la0A1 LYS 92 HG2 0.02 -0.13 0.20 -0.04 1.46 1.51 1la0A1 LYS 92 HG3 0.02 0.14 0.08 -0.04 1.46 1.65 1la0A1 LYS 92 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1la0A1 LYS 92 HD3 0.01 0.02 0.05 -0.04 1.68 1.73 1la0A1 LYS 92 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1la0A1 LYS 92 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 1la0A1 THR 93 H 0.02 0.26 0.13 -0.55 8.28 8.14 1la0A1 THR 93 HA 0.02 0.13 0.40 -0.75 4.39 4.19 1la0A1 THR 93 HB 0.01 0.10 0.12 -0.04 4.32 4.51 1la0A1 THR 93 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 1la0A1 GLU 94 H 0.03 0.23 0.38 -0.55 8.60 8.70 1la0A1 GLU 94 HA 0.07 0.09 0.46 -0.75 4.29 4.15 1la0A1 GLU 94 HB2 0.06 0.03 0.21 -0.04 2.09 2.35 1la0A1 GLU 94 HB3 0.12 0.02 0.06 -0.04 1.99 2.14 1la0A1 GLU 94 HG2 0.02 0.03 0.07 -0.04 2.34 2.42 1la0A1 GLU 94 HG3 0.02 -0.02 0.10 -0.04 2.34 2.40 1la0A1 GLU 95 H 0.06 0.67 -0.28 -0.55 8.60 8.50 1la0A1 GLU 95 HA 0.07 0.13 0.48 -0.75 4.29 4.22 1la0A1 GLU 95 HB2 0.04 -0.02 -0.06 -0.04 2.09 2.00 1la0A1 GLU 95 HB3 0.03 -0.03 -0.09 -0.04 1.99 1.86 1la0A1 GLU 95 HG2 0.05 -0.00 -0.05 -0.04 2.34 2.30 1la0A1 GLU 95 HG3 0.03 0.04 -0.05 -0.04 2.34 2.32 1la0A1 GLU 96 H 0.05 0.14 -0.68 -0.55 8.60 7.56 1la0A1 GLU 96 HA 0.05 0.13 0.44 -0.75 4.29 4.15 1la0A1 GLU 96 HB2 0.04 0.01 0.06 -0.04 2.09 2.15 1la0A1 GLU 96 HB3 0.04 0.08 -0.03 -0.04 1.99 2.03 1la0A1 GLU 96 HG2 0.03 0.08 0.01 -0.04 2.34 2.42 1la0A1 GLU 96 HG3 0.03 -0.15 0.01 -0.04 2.34 2.19 1la0A1 LEU 97 H 0.09 0.31 -0.27 -0.55 8.37 7.96 1la0A1 LEU 97 HA 0.10 0.12 0.51 -0.75 4.35 4.33 1la0A1 LEU 97 HB2 0.10 0.08 0.11 -0.04 1.64 1.89 1la0A1 LEU 97 HB3 0.11 -0.01 -0.03 -0.04 1.64 1.66 1la0A1 LEU 97 HG 0.02 -0.05 -0.04 -0.04 1.64 1.54 1la0A1 LEU 97 HD13 -0.05 0.03 -0.02 -0.04 0.93 0.84 1la0A1 LEU 97 HD23 -0.04 0.01 0.03 -0.04 0.89 0.85 1la0A1 SER 98 H 0.18 0.24 -0.37 -0.55 8.46 7.96 1la0A1 SER 98 HA 0.29 -0.00 0.34 -0.75 4.49 4.36 1la0A1 SER 98 HB2 -0.10 -0.04 0.07 -0.04 3.95 3.83 1la0A1 SER 98 HB3 0.06 0.12 0.14 -0.04 3.93 4.20 1la0A1 ASP 99 H 0.09 0.24 -0.76 -0.55 8.40 7.42 1la0A1 ASP 99 HA 0.04 0.03 0.36 -0.75 4.63 4.31 1la0A1 ASP 99 HB2 0.05 0.08 0.07 -0.04 2.71 2.86 1la0A1 ASP 99 HB3 0.06 0.06 -0.01 -0.04 2.70 2.77 1la0A1 LEU 100 H 0.09 0.48 -0.29 -0.55 8.37 8.10 1la0A1 LEU 100 HA 0.02 0.04 0.35 -0.75 4.35 4.01 1la0A1 LEU 100 HB2 0.08 0.23 0.12 -0.04 1.64 2.02 1la0A1 LEU 100 HB3 -0.95 -0.05 -0.05 -0.04 1.64 0.55 1la0A1 LEU 100 HG 0.23 0.01 0.03 -0.04 1.64 1.87 1la0A1 LEU 100 HD13 0.20 -0.00 0.00 -0.04 0.93 1.09 1la0A1 LEU 100 HD23 0.10 0.01 0.04 -0.04 0.89 1.00 1la0A1 PHE 101 H 0.09 0.33 -0.45 -0.55 8.34 7.76 1la0A1 PHE 101 HA -0.66 -0.04 0.32 -0.75 4.62 3.48 1la0A1 PHE 101 HB2 -0.06 0.05 0.17 -0.04 3.15 3.26 1la0A1 PHE 101 HB3 -0.15 0.07 0.07 -0.04 3.06 3.01 1la0A1 PHE 101 HD2 -0.40 0.01 0.11 -0.04 7.28 6.95 1la0A1 PHE 101 HE2 -0.05 -0.07 -0.03 -0.04 7.38 7.19 1la0A1 PHE 101 HZ 0.20 0.12 0.19 -0.04 7.32 7.78 1la0A1 ARG 102 H 0.05 0.32 -0.27 -0.55 8.46 8.01 1la0A1 ARG 102 HA -0.06 0.00 0.39 -0.75 4.34 3.92 1la0A1 ARG 102 HB2 0.02 0.10 0.20 -0.04 1.90 2.18 1la0A1 ARG 102 HB3 -0.01 0.02 0.03 -0.04 1.80 1.80 1la0A1 ARG 102 HG2 -0.10 -0.05 0.02 -0.04 1.67 1.50 1la0A1 ARG 102 HG3 -0.03 0.04 0.09 -0.04 1.67 1.72 1la0A1 ARG 102 HD2 -0.02 0.01 0.04 -0.04 3.22 3.20 1la0A1 ARG 102 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 1la0A1 MET 103 H 0.09 0.20 -0.04 -0.55 8.47 8.17 1la0A1 MET 103 HA 0.06 0.03 0.35 -0.75 4.52 4.21 1la0A1 MET 103 HB2 0.13 -0.03 0.13 -0.04 2.15 2.34 1la0A1 MET 103 HB3 0.29 0.03 -0.03 -0.04 2.03 2.29 1la0A1 MET 103 HG2 0.05 -0.01 0.06 -0.04 2.63 2.69 1la0A1 MET 103 HG3 0.08 -0.02 0.01 -0.04 2.56 2.59 1la0A1 MET 103 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.06 1la0A1 PHE 104 H 0.28 0.29 -0.61 -0.55 8.34 7.75 1la0A1 PHE 104 HA -0.09 -0.03 0.48 -0.75 4.62 4.22 1la0A1 PHE 104 HB2 -0.35 0.09 0.13 -0.04 3.15 2.98 1la0A1 PHE 104 HB3 -0.41 -0.15 -0.12 -0.04 3.06 2.34 1la0A1 PHE 104 HD2 -0.15 -0.06 -0.14 -0.04 7.28 6.90 1la0A1 PHE 104 HE2 -0.19 -0.01 -0.07 -0.04 7.38 7.07 1la0A1 PHE 104 HZ 0.18 0.01 -0.05 -0.04 7.32 7.42 1la0A1 ASP 105 H 0.08 0.74 0.13 -0.55 8.40 8.80 1la0A1 ASP 105 HA 0.03 0.13 0.68 -0.75 4.63 4.72 1la0A1 ASP 105 HB2 0.13 0.05 0.15 -0.04 2.71 3.00 1la0A1 ASP 105 HB3 -0.05 0.08 0.07 -0.04 2.70 2.76 1la0A1 LYS 106 H 0.01 -0.18 0.21 -0.55 8.42 7.91 1la0A1 LYS 106 HA -0.01 0.35 0.90 -0.75 4.32 4.80 1la0A1 LYS 106 HB2 -0.01 -0.13 0.12 -0.04 1.87 1.81 1la0A1 LYS 106 HB3 -0.01 0.00 -0.02 -0.04 1.79 1.72 1la0A1 LYS 106 HG2 -0.02 0.22 -0.18 -0.04 1.46 1.43 1la0A1 LYS 106 HG3 -0.02 -0.05 0.00 -0.04 1.46 1.35 1la0A1 LYS 106 HD2 -0.01 -0.06 0.03 -0.04 1.69 1.61 1la0A1 LYS 106 HD3 -0.01 0.11 0.09 -0.04 1.68 1.82 1la0A1 LYS 106 HE2 -0.02 0.06 0.01 -0.04 2.99 3.00 1la0A1 LYS 106 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 1la0A1 ASN 107 H 0.00 -0.09 0.14 -0.55 8.53 8.03 1la0A1 ASN 107 HA -0.02 0.31 0.82 -0.75 4.76 5.12 1la0A1 ASN 107 HB2 -0.00 0.07 0.13 -0.04 2.88 3.04 1la0A1 ASN 107 HB3 -0.01 0.06 -0.06 -0.04 2.79 2.74 1la0A1 ASN 107 HD21 0.00 0.08 -0.02 -0.04 7.03 7.04 1la0A1 ASN 107 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.62 1la0A1 ALA 108 H -0.02 0.11 -0.23 -0.55 8.40 7.71 1la0A1 ALA 108 HA -0.05 -0.00 0.25 -0.75 4.34 3.79 1la0A1 ALA 108 HB3 -0.05 0.08 -0.11 -0.04 1.41 1.30 1la0A1 ASP 109 H 0.04 -0.05 -0.12 -0.55 8.40 7.72 1la0A1 ASP 109 HA 0.04 0.30 0.66 -0.75 4.63 4.87 1la0A1 ASP 109 HB2 0.04 0.06 0.05 -0.04 2.71 2.82 1la0A1 ASP 109 HB3 0.03 0.07 -0.08 -0.04 2.70 2.67 1la0A1 GLY 110 H 0.13 0.01 -0.28 -0.55 8.43 7.74 1la0A1 GLY 110 HA2 0.24 0.04 0.31 -0.51 4.01 4.09 1la0A1 GLY 110 HA3 0.17 0.23 0.79 -0.51 4.01 4.70 1la0A1 TYR 111 H 0.21 0.06 -0.26 -0.55 8.29 7.75 1la0A1 TYR 111 HA 0.33 0.11 0.39 -0.75 4.56 4.63 1la0A1 TYR 111 HB2 -0.01 0.21 -0.75 -0.04 3.06 2.46 1la0A1 TYR 111 HB3 -0.02 -0.24 -0.28 -0.04 2.98 2.39 1la0A1 TYR 111 HD2 -0.43 0.07 -0.04 -0.04 7.15 6.71 1la0A1 TYR 111 HE2 -1.14 0.02 -0.07 -0.04 6.85 5.62 1la0A1 ILE 112 H 0.21 0.12 0.14 -0.55 8.25 8.17 1la0A1 ILE 112 HA 0.05 0.13 0.68 -0.75 4.18 4.29 1la0A1 ILE 112 HB 0.11 -0.06 -0.09 -0.04 1.89 1.82 1la0A1 ILE 112 HG12 0.01 0.50 -0.11 -0.04 1.49 1.85 1la0A1 ILE 112 HG13 0.26 -0.22 -0.89 -0.04 1.21 0.32 1la0A1 ILE 112 HG23 -0.03 0.04 -0.14 -0.04 0.93 0.75 1la0A1 ILE 112 HD13 -0.20 -0.01 -0.09 -0.04 0.88 0.54 1la0A1 ASP 113 H 0.01 0.03 0.20 -0.55 8.40 8.09 1la0A1 ASP 113 HA 0.01 0.40 0.94 -0.75 4.63 5.23 1la0A1 ASP 113 HB2 0.01 0.02 0.23 -0.04 2.71 2.93 1la0A1 ASP 113 HB3 0.02 0.10 -0.08 -0.04 2.70 2.70 1la0A1 LEU 114 H -0.00 0.29 0.20 -0.55 8.37 8.31 1la0A1 LEU 114 HA -0.01 0.12 0.41 -0.75 4.35 4.12 1la0A1 LEU 114 HB2 -0.00 -0.02 0.13 -0.04 1.64 1.71 1la0A1 LEU 114 HB3 -0.00 0.05 0.06 -0.04 1.64 1.71 1la0A1 LEU 114 HG -0.00 -0.00 0.14 -0.04 1.64 1.73 1la0A1 LEU 114 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 1la0A1 LEU 114 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 1la0A1 GLU 115 H -0.00 -0.00 -0.17 -0.55 8.60 7.88 1la0A1 GLU 115 HA -0.01 0.23 0.67 -0.75 4.29 4.42 1la0A1 GLU 115 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 1la0A1 GLU 115 HB3 -0.00 -0.01 -0.00 -0.04 1.99 1.93 1la0A1 GLU 115 HG2 -0.01 0.04 0.07 -0.04 2.34 2.40 1la0A1 GLU 115 HG3 -0.00 0.03 0.00 -0.04 2.34 2.33 1la0A1 GLU 116 H -0.01 -0.09 -0.09 -0.55 8.60 7.86 1la0A1 GLU 116 HA -0.02 0.20 0.55 -0.75 4.29 4.26 1la0A1 GLU 116 HB2 0.00 -0.13 0.20 -0.04 2.09 2.12 1la0A1 GLU 116 HB3 -0.01 -0.00 0.18 -0.04 1.99 2.12 1la0A1 GLU 116 HG2 -0.02 0.39 0.14 -0.04 2.34 2.81 1la0A1 GLU 116 HG3 -0.01 0.03 0.09 -0.04 2.34 2.41 1la0A1 LEU 117 H -0.03 0.40 -0.06 -0.55 8.37 8.14 1la0A1 LEU 117 HA -0.11 0.06 0.37 -0.75 4.35 3.92 1la0A1 LEU 117 HB2 -0.03 0.05 0.06 -0.04 1.64 1.68 1la0A1 LEU 117 HB3 -0.03 0.06 -0.00 -0.04 1.64 1.63 1la0A1 LEU 117 HG -0.04 -0.02 -0.07 -0.04 1.64 1.47 1la0A1 LEU 117 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.80 1la0A1 LEU 117 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1la0A1 LYS 118 H -0.03 0.14 -0.75 -0.55 8.42 7.22 1la0A1 LYS 118 HA -0.03 0.02 0.31 -0.75 4.32 3.87 1la0A1 LYS 118 HB2 -0.02 0.04 0.07 -0.04 1.87 1.92 1la0A1 LYS 118 HB3 -0.02 0.10 -0.01 -0.04 1.79 1.81 1la0A1 LYS 118 HG2 -0.01 0.00 0.02 -0.04 1.46 1.42 1la0A1 LYS 118 HG3 -0.02 0.00 0.04 -0.04 1.46 1.44 1la0A1 LYS 118 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 1la0A1 LYS 118 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1la0A1 LYS 118 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1la0A1 LYS 118 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.86 1la0A1 ILE 119 H -0.06 0.43 -0.38 -0.55 8.25 7.68 1la0A1 ILE 119 HA -0.04 0.07 0.53 -0.75 4.18 3.98 1la0A1 ILE 119 HB -0.08 0.17 0.18 -0.04 1.89 2.12 1la0A1 ILE 119 HG12 -0.03 -0.02 0.02 -0.04 1.49 1.42 1la0A1 ILE 119 HG13 -0.04 -0.04 0.08 -0.04 1.21 1.17 1la0A1 ILE 119 HG23 -0.04 0.00 -0.03 -0.04 0.93 0.82 1la0A1 ILE 119 HD13 -0.03 0.00 0.05 -0.04 0.88 0.86 1la0A1 MET 120 H -0.16 0.22 -0.04 -0.55 8.47 7.94 1la0A1 MET 120 HA -0.22 0.08 0.38 -0.75 4.52 4.00 1la0A1 MET 120 HB2 -0.57 0.05 0.12 -0.04 2.15 1.71 1la0A1 MET 120 HB3 -0.27 0.05 0.09 -0.04 2.03 1.86 1la0A1 MET 120 HG2 -0.27 0.00 -0.01 -0.04 2.63 2.31 1la0A1 MET 120 HG3 -1.36 0.01 -0.01 -0.04 2.56 1.16 1la0A1 MET 120 HE3 0.09 0.00 -0.13 -0.04 2.10 2.03 1la0A1 LEU 121 H -0.08 0.32 -0.41 -0.55 8.37 7.66 1la0A1 LEU 121 HA -0.01 0.05 0.47 -0.75 4.35 4.10 1la0A1 LEU 121 HB2 -0.03 0.08 0.06 -0.04 1.64 1.72 1la0A1 LEU 121 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.53 1la0A1 LEU 121 HG -0.03 -0.02 -0.08 -0.04 1.64 1.47 1la0A1 LEU 121 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 1la0A1 LEU 121 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.78 1la0A1 GLN 122 H -0.03 0.27 -0.20 -0.55 8.47 7.95 1la0A1 GLN 122 HA -0.01 0.05 0.40 -0.75 4.36 4.04 1la0A1 GLN 122 HB2 -0.03 0.09 0.26 -0.04 2.15 2.44 1la0A1 GLN 122 HB3 -0.01 -0.04 -0.00 -0.04 2.02 1.92 1la0A1 GLN 122 HG2 -0.01 0.00 0.09 -0.04 2.40 2.44 1la0A1 GLN 122 HG3 -0.01 -0.07 0.05 -0.04 2.39 2.31 1la0A1 GLN 122 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 1la0A1 GLN 122 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.64 1la0A1 ALA 123 H -0.03 0.29 -0.40 -0.55 8.40 7.72 1la0A1 ALA 123 HA 0.00 -0.01 0.36 -0.75 4.34 3.94 1la0A1 ALA 123 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1la0A1 THR 124 H 0.00 0.22 -0.42 -0.55 8.28 7.53 1la0A1 THR 124 HA 0.03 -0.03 0.58 -0.75 4.39 4.21 1la0A1 THR 124 HB 0.03 -0.18 0.04 -0.04 4.32 4.16 1la0A1 THR 124 HG23 0.05 0.01 0.02 -0.04 1.22 1.25 1la0A1 GLY 125 H 0.02 0.08 0.17 -0.55 8.43 8.16 1la0A1 GLY 125 HA2 0.01 0.13 0.37 -0.51 4.01 4.01 1la0A1 GLY 125 HA3 0.01 -0.07 0.31 -0.51 4.01 3.76 1la0A1 GLU 126 H 0.02 -0.08 -0.38 -0.55 8.60 7.61 1la0A1 GLU 126 HA 0.01 -0.06 0.32 -0.75 4.29 3.81 1la0A1 GLU 126 HB2 0.02 0.03 -0.05 -0.04 2.09 2.05 1la0A1 GLU 126 HB3 0.01 0.03 -0.07 -0.04 1.99 1.92 1la0A1 GLU 126 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 1la0A1 GLU 126 HG3 0.01 -0.07 0.02 -0.04 2.34 2.27 1la0A1 THR 127 H 0.01 0.02 0.15 -0.55 8.28 7.90 1la0A1 THR 127 HA 0.01 0.12 0.49 -0.75 4.39 4.25 1la0A1 THR 127 HB 0.01 -0.07 0.16 -0.04 4.32 4.38 1la0A1 THR 127 HG23 0.00 0.01 -0.07 -0.04 1.22 1.13 1la0A1 ILE 128 H 0.01 0.24 0.21 -0.55 8.25 8.15 1la0A1 ILE 128 HA 0.01 0.07 0.83 -0.75 4.18 4.34 1la0A1 ILE 128 HB 0.01 -0.07 -0.02 -0.04 1.89 1.77 1la0A1 ILE 128 HG12 0.00 0.28 -0.02 -0.04 1.49 1.70 1la0A1 ILE 128 HG13 0.00 -0.09 0.16 -0.04 1.21 1.24 1la0A1 ILE 128 HG23 0.01 0.05 -0.24 -0.04 0.93 0.71 1la0A1 ILE 128 HD13 -0.00 -0.03 -0.13 -0.04 0.88 0.67 1la0A1 THR 129 H 0.01 0.06 0.13 -0.55 8.28 7.93 1la0A1 THR 129 HA 0.00 0.32 0.85 -0.75 4.39 4.80 1la0A1 THR 129 HB 0.01 -0.12 0.20 -0.04 4.32 4.37 1la0A1 THR 129 HG23 0.01 0.09 -0.21 -0.04 1.22 1.06 1la0A1 GLU 130 H 0.00 0.22 0.19 -0.55 8.60 8.47 1la0A1 GLU 130 HA 0.00 0.18 0.58 -0.75 4.29 4.29 1la0A1 GLU 130 HB2 0.00 -0.01 0.17 -0.04 2.09 2.22 1la0A1 GLU 130 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 1la0A1 GLU 130 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1la0A1 GLU 130 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 1la0A1 ASP 131 H 0.01 0.10 -0.01 -0.55 8.40 7.95 1la0A1 ASP 131 HA 0.01 0.13 0.46 -0.75 4.63 4.48 1la0A1 ASP 131 HB2 0.01 0.00 0.11 -0.04 2.71 2.79 1la0A1 ASP 131 HB3 0.01 0.04 -0.02 -0.04 2.70 2.69 1la0A1 ASP 132 H 0.01 0.03 -0.48 -0.55 8.40 7.42 1la0A1 ASP 132 HA 0.03 0.15 0.45 -0.75 4.63 4.51 1la0A1 ASP 132 HB2 0.02 -0.06 0.10 -0.04 2.71 2.72 1la0A1 ASP 132 HB3 0.03 0.11 0.01 -0.04 2.70 2.81 1la0A1 ILE 133 H 0.01 0.18 -0.37 -0.55 8.25 7.53 1la0A1 ILE 133 HA 0.02 0.11 0.48 -0.75 4.18 4.04 1la0A1 ILE 133 HB 0.00 0.08 0.18 -0.04 1.89 2.12 1la0A1 ILE 133 HG12 -0.00 0.00 -0.06 -0.04 1.49 1.38 1la0A1 ILE 133 HG13 0.01 0.02 0.04 -0.04 1.21 1.23 1la0A1 ILE 133 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.82 1la0A1 ILE 133 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.84 1la0A1 GLU 134 H 0.01 0.40 -0.04 -0.55 8.60 8.42 1la0A1 GLU 134 HA 0.00 0.03 0.36 -0.75 4.29 3.94 1la0A1 GLU 134 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 1la0A1 GLU 134 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 1la0A1 GLU 134 HG2 0.00 -0.03 0.09 -0.04 2.34 2.36 1la0A1 GLU 134 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 1la0A1 GLU 135 H 0.02 0.18 -0.67 -0.55 8.60 7.58 1la0A1 GLU 135 HA 0.03 0.06 0.49 -0.75 4.29 4.11 1la0A1 GLU 135 HB2 0.04 0.10 0.12 -0.04 2.09 2.30 1la0A1 GLU 135 HB3 0.05 -0.01 -0.02 -0.04 1.99 1.97 1la0A1 GLU 135 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1la0A1 GLU 135 HG3 0.02 0.11 0.04 -0.04 2.34 2.48 1la0A1 LEU 136 H 0.04 0.27 -0.41 -0.55 8.37 7.72 1la0A1 LEU 136 HA 0.13 0.04 0.36 -0.75 4.35 4.14 1la0A1 LEU 136 HB2 0.03 0.20 0.27 -0.04 1.64 2.09 1la0A1 LEU 136 HB3 -0.00 -0.06 -0.05 -0.04 1.64 1.49 1la0A1 LEU 136 HG 0.07 -0.03 -0.01 -0.04 1.64 1.63 1la0A1 LEU 136 HD13 0.28 -0.01 -0.02 -0.04 0.93 1.13 1la0A1 LEU 136 HD23 0.12 -0.03 0.00 -0.04 0.89 0.94 1la0A1 MET 137 H -0.01 0.34 -0.21 -0.55 8.47 8.04 1la0A1 MET 137 HA -0.09 0.00 0.25 -0.75 4.52 3.93 1la0A1 MET 137 HB2 -0.02 0.11 -0.03 -0.04 2.15 2.17 1la0A1 MET 137 HB3 -0.03 -0.02 -0.07 -0.04 2.03 1.87 1la0A1 MET 137 HG2 -0.03 -0.03 -0.11 -0.04 2.63 2.43 1la0A1 MET 137 HG3 -0.02 -0.02 -0.11 -0.04 2.56 2.37 1la0A1 MET 137 HE3 -0.02 0.02 -0.40 -0.04 2.10 1.66 1la0A1 LYS 138 H -0.00 0.13 -0.67 -0.55 8.42 7.32 1la0A1 LYS 138 HA -0.01 0.03 0.35 -0.75 4.32 3.94 1la0A1 LYS 138 HB2 0.02 0.07 0.26 -0.04 1.87 2.18 1la0A1 LYS 138 HB3 0.02 -0.03 0.13 -0.04 1.79 1.87 1la0A1 LYS 138 HG2 0.01 -0.01 0.03 -0.04 1.46 1.44 1la0A1 LYS 138 HG3 0.00 0.08 0.06 -0.04 1.46 1.57 1la0A1 LYS 138 HD2 0.02 -0.05 0.02 -0.04 1.69 1.64 1la0A1 LYS 138 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1la0A1 LYS 138 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1la0A1 LYS 138 HE3 0.01 0.02 -0.18 -0.04 2.99 2.79 1la0A1 ASP 139 H 0.04 0.27 0.06 -0.55 8.40 8.22 1la0A1 ASP 139 HA 0.03 0.15 0.55 -0.75 4.63 4.60 1la0A1 ASP 139 HB2 0.09 0.00 0.04 -0.04 2.71 2.80 1la0A1 ASP 139 HB3 0.06 -0.04 0.08 -0.04 2.70 2.76 1la0A1 GLY 140 H -0.03 0.23 -0.21 -0.55 8.43 7.88 1la0A1 GLY 140 HA2 -0.53 -0.02 0.35 -0.51 4.01 3.30 1la0A1 GLY 140 HA3 -0.75 0.13 0.29 -0.51 4.01 3.17 1la0A1 ASP 141 H -0.11 0.31 -0.69 -0.55 8.40 7.36 1la0A1 ASP 141 HA -0.12 -0.08 0.76 -0.75 4.63 4.43 1la0A1 ASP 141 HB2 -0.08 -0.02 0.08 -0.04 2.71 2.64 1la0A1 ASP 141 HB3 -0.05 0.22 0.12 -0.04 2.70 2.95 1la0A1 LYS 142 H -0.07 -0.05 0.22 -0.55 8.42 7.97 1la0A1 LYS 142 HA -0.03 0.31 0.80 -0.75 4.32 4.65 1la0A1 LYS 142 HB2 -0.05 -0.12 0.13 -0.04 1.87 1.79 1la0A1 LYS 142 HB3 -0.03 0.01 -0.02 -0.04 1.79 1.71 1la0A1 LYS 142 HG2 -0.03 -0.02 0.00 -0.04 1.46 1.37 1la0A1 LYS 142 HG3 -0.02 0.06 0.04 -0.04 1.46 1.50 1la0A1 LYS 142 HD2 -0.01 0.08 -0.12 -0.04 1.69 1.60 1la0A1 LYS 142 HD3 -0.05 -0.08 -0.73 -0.04 1.68 0.78 1la0A1 LYS 142 HE2 -0.07 0.12 0.01 -0.04 2.99 3.01 1la0A1 LYS 142 HE3 -0.06 -0.11 0.04 -0.04 2.99 2.82 1la0A1 ASN 143 H -0.04 -0.11 0.17 -0.55 8.53 8.01 1la0A1 ASN 143 HA -0.01 0.25 0.70 -0.75 4.76 4.94 1la0A1 ASN 143 HB2 -0.02 -0.11 0.11 -0.04 2.88 2.82 1la0A1 ASN 143 HB3 -0.01 0.07 0.06 -0.04 2.79 2.87 1la0A1 ASN 143 HD21 -0.01 0.06 0.01 -0.04 7.03 7.05 1la0A1 ASN 143 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 1la0A1 ASN 144 H -0.03 -0.04 -0.11 -0.55 8.53 7.80 1la0A1 ASN 144 HA -0.02 0.05 0.26 -0.75 4.76 4.29 1la0A1 ASN 144 HB2 -0.01 0.06 -0.39 -0.04 2.88 2.49 1la0A1 ASN 144 HB3 -0.01 0.17 0.06 -0.04 2.79 2.96 1la0A1 ASN 144 HD21 -0.00 0.02 0.03 -0.04 7.03 7.04 1la0A1 ASN 144 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.67 1la0A1 ASP 145 H -0.01 -0.01 -0.28 -0.55 8.40 7.54 1la0A1 ASP 145 HA 0.00 0.20 0.45 -0.75 4.63 4.52 1la0A1 ASP 145 HB2 0.01 0.04 0.09 -0.04 2.71 2.81 1la0A1 ASP 145 HB3 0.00 0.04 -0.00 -0.04 2.70 2.70 1la0A1 GLY 146 H -0.01 0.04 -0.44 -0.55 8.43 7.48 1la0A1 GLY 146 HA2 -0.00 0.03 0.27 -0.51 4.01 3.80 1la0A1 GLY 146 HA3 0.01 0.22 0.84 -0.51 4.01 4.56 1la0A1 ARG 147 H 0.01 0.08 -0.15 -0.55 8.46 7.85 1la0A1 ARG 147 HA 0.01 0.24 0.96 -0.75 4.34 4.79 1la0A1 ARG 147 HB2 0.07 -0.16 0.10 -0.04 1.90 1.87 1la0A1 ARG 147 HB3 0.03 -0.04 -0.21 -0.04 1.80 1.54 1la0A1 ARG 147 HG2 0.03 -0.00 -0.15 -0.04 1.67 1.51 1la0A1 ARG 147 HG3 0.04 0.01 -0.27 -0.04 1.67 1.40 1la0A1 ARG 147 HD2 0.08 0.04 0.03 -0.04 3.22 3.33 1la0A1 ARG 147 HD3 0.10 -0.32 -0.17 -0.04 3.22 2.80 1la0A1 ILE 148 H 0.06 0.13 0.28 -0.55 8.25 8.17 1la0A1 ILE 148 HA -0.09 0.15 0.86 -0.75 4.18 4.35 1la0A1 ILE 148 HB 0.01 -0.08 0.03 -0.04 1.89 1.82 1la0A1 ILE 148 HG12 -0.06 -0.05 -0.39 -0.04 1.49 0.96 1la0A1 ILE 148 HG13 -0.14 0.06 -0.22 -0.04 1.21 0.88 1la0A1 ILE 148 HG23 -0.37 0.03 0.04 -0.04 0.93 0.59 1la0A1 ILE 148 HD13 -0.16 0.10 -0.26 -0.04 0.88 0.52 1la0A1 ASP 149 H -0.34 0.20 0.23 -0.55 8.40 7.94 1la0A1 ASP 149 HA 0.04 0.33 0.46 -0.75 4.63 4.71 1la0A1 ASP 149 HB2 0.08 0.01 0.14 -0.04 2.71 2.90 1la0A1 ASP 149 HB3 0.05 0.18 -0.20 -0.04 2.70 2.68 1la0A1 TYR 150 H 0.06 0.32 0.19 -0.55 8.29 8.31 1la0A1 TYR 150 HA -0.27 0.08 0.36 -0.75 4.56 3.98 1la0A1 TYR 150 HB2 0.10 0.07 0.19 -0.04 3.06 3.39 1la0A1 TYR 150 HB3 0.10 -0.01 0.12 -0.04 2.98 3.14 1la0A1 TYR 150 HD2 0.11 -0.01 -0.02 -0.04 7.15 7.19 1la0A1 TYR 150 HE2 0.11 0.01 -0.11 -0.04 6.85 6.82 1la0A1 ASP 151 H 0.01 0.08 -0.23 -0.55 8.40 7.70 1la0A1 ASP 151 HA -0.15 0.10 0.38 -0.75 4.63 4.20 1la0A1 ASP 151 HB2 -0.02 -0.09 0.06 -0.04 2.71 2.62 1la0A1 ASP 151 HB3 -0.05 0.07 -0.03 -0.04 2.70 2.65 1la0A1 GLU 152 H -0.22 0.18 -0.32 -0.55 8.60 7.69 1la0A1 GLU 152 HA -0.11 0.15 0.64 -0.75 4.29 4.21 1la0A1 GLU 152 HB2 -0.27 -0.16 0.34 -0.04 2.09 1.96 1la0A1 GLU 152 HB3 -0.18 0.34 0.17 -0.04 1.99 2.28 1la0A1 GLU 152 HG2 -0.09 0.09 0.12 -0.04 2.34 2.41 1la0A1 GLU 152 HG3 -0.10 -0.05 0.01 -0.04 2.34 2.16 1la0A1 PHE 153 H -0.34 0.45 0.13 -0.55 8.34 8.02 1la0A1 PHE 153 HA -0.06 0.04 0.33 -0.75 4.62 4.19 1la0A1 PHE 153 HB2 -0.75 -0.05 0.02 -0.04 3.15 2.33 1la0A1 PHE 153 HB3 -0.40 0.04 -0.02 -0.04 3.06 2.64 1la0A1 PHE 153 HD2 0.10 -0.00 -0.09 -0.04 7.28 7.24 1la0A1 PHE 153 HE2 0.14 0.03 -0.07 -0.04 7.38 7.44 1la0A1 PHE 153 HZ 0.01 0.04 -0.05 -0.04 7.32 7.28 1la0A1 LEU 154 H -0.27 0.27 -0.74 -0.55 8.37 7.08 1la0A1 LEU 154 HA -0.33 0.01 0.32 -0.75 4.35 3.59 1la0A1 LEU 154 HB2 -0.26 0.18 0.06 -0.04 1.64 1.58 1la0A1 LEU 154 HB3 -0.21 -0.01 -0.03 -0.04 1.64 1.36 1la0A1 LEU 154 HG -0.89 0.10 0.02 -0.04 1.64 0.83 1la0A1 LEU 154 HD13 -0.30 -0.03 -0.03 -0.04 0.93 0.52 1la0A1 LEU 154 HD23 -0.26 -0.02 0.01 -0.04 0.89 0.58 1la0A1 GLU 155 H -0.13 0.32 -0.09 -0.55 8.60 8.15 1la0A1 GLU 155 HA -0.10 0.09 0.52 -0.75 4.29 4.05 1la0A1 GLU 155 HB2 -0.03 0.11 0.16 -0.04 2.09 2.29 1la0A1 GLU 155 HB3 -0.03 0.00 0.03 -0.04 1.99 1.96 1la0A1 GLU 155 HG2 -0.06 -0.00 0.03 -0.04 2.34 2.26 1la0A1 GLU 155 HG3 -0.08 -0.03 0.03 -0.04 2.34 2.21 1la0A1 PHE 156 H 0.02 0.36 -0.16 -0.55 8.34 8.01 1la0A1 PHE 156 HA -0.09 0.04 0.36 -0.75 4.62 4.18 1la0A1 PHE 156 HB2 -0.05 0.12 0.06 -0.04 3.15 3.24 1la0A1 PHE 156 HB3 -0.16 0.03 0.01 -0.04 3.06 2.90 1la0A1 PHE 156 HD2 0.19 0.03 -0.05 -0.04 7.28 7.41 1la0A1 PHE 156 HE2 0.10 -0.01 -0.08 -0.04 7.38 7.35 1la0A1 PHE 156 HZ 0.06 -0.01 -0.00 -0.04 7.32 7.33 1la0A1 MET 157 H -0.33 0.37 -0.72 -0.55 8.47 7.25 1la0A1 MET 157 HA -0.30 0.07 0.72 -0.75 4.52 4.25 1la0A1 MET 157 HB2 -0.66 0.28 0.11 -0.04 2.15 1.83 1la0A1 MET 157 HB3 -0.30 -0.05 0.15 -0.04 2.03 1.78 1la0A1 MET 157 HG2 -1.13 -0.03 -0.10 -0.04 2.63 1.33 1la0A1 MET 157 HG3 -0.92 -0.04 -0.00 -0.04 2.56 1.56 1la0A1 MET 157 HE3 0.07 0.02 0.00 -0.04 2.10 2.16 1la0A1 LYS 158 H -0.18 0.52 -0.42 -0.55 8.42 7.79 1la0A1 LYS 158 HA -0.10 0.09 0.53 -0.75 4.32 4.08 1la0A1 LYS 158 HB2 -0.10 0.15 0.22 -0.04 1.87 2.10 1la0A1 LYS 158 HB3 -0.09 -0.02 0.08 -0.04 1.79 1.72 1la0A1 LYS 158 HG2 -0.06 -0.02 0.15 -0.04 1.46 1.49 1la0A1 LYS 158 HG3 -0.08 -0.01 0.08 -0.04 1.46 1.41 1la0A1 LYS 158 HD2 -0.06 0.02 0.05 -0.04 1.69 1.66 1la0A1 LYS 158 HD3 -0.05 -0.03 0.04 -0.04 1.68 1.60 1la0A1 LYS 158 HE2 -0.06 -0.03 0.01 -0.04 2.99 2.87 1la0A1 LYS 158 HE3 -0.08 0.02 0.07 -0.04 2.99 2.97 1la0A1 GLY 159 H -0.14 0.07 -0.72 -0.55 8.43 7.09 1la0A1 GLY 159 HA2 -0.08 0.04 0.18 -0.51 4.01 3.64 1la0A1 GLY 159 HA3 -0.07 0.19 0.76 -0.51 4.01 4.38 1la0A1 VAL 160 H -0.20 0.04 -0.11 -0.55 8.24 7.43 1la0A1 VAL 160 HA -0.15 0.06 0.33 -0.75 4.13 3.61 1la0A1 VAL 160 HB -0.53 0.03 0.21 -0.04 2.12 1.78 1la0A1 VAL 160 HG13 -0.37 -0.02 -0.07 -0.04 0.97 0.47 1la0A1 VAL 160 HG23 -0.28 -0.02 -0.01 -0.04 0.95 0.61 1la0A1 GLU 161 H -0.20 0.10 -0.11 -0.55 8.60 7.85 1la0A1 GLU 161 HA -0.07 0.17 0.41 -0.75 4.29 4.05 1la0A1 GLU 161 HB2 -0.06 -0.00 0.05 -0.04 2.09 2.04 1la0A1 GLU 161 HB3 -0.02 0.02 0.03 -0.04 1.99 1.97 1la0A1 GLU 161 HG2 -0.23 -0.06 -0.15 -0.04 2.34 1.87 1la0A1 GLU 161 HG3 -0.05 0.01 -0.02 -0.04 2.34 2.23