============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 26 1.000 33.419 53.246 43.476 -99.200 -91.000 HIS 30 0.900 38.017 55.156 53.633 -99.200 -91.000 TYR 32 0.840 41.117 53.061 58.817 -99.200 -91.000 TYR 35 0.840 30.364 43.259 67.032 -99.200 -91.000 HIS 46 0.900 25.287 48.722 46.914 -99.200 -91.000 PHE 50 1.000 34.071 41.757 55.198 -99.200 -91.000 TYR 55 0.840 48.771 40.668 60.923 -99.200 -91.000 TRP 56 1.040 51.879 34.102 62.074 -99.200 -91.000 TRP6 56 1.020 53.673 32.576 62.005 -99.200 -91.000 PHE 57 1.000 51.635 31.248 55.476 -99.200 -91.000 PHE 66 1.000 33.357 43.285 62.356 -99.200 -91.000 TRP 70 1.040 30.203 39.415 61.514 -99.200 -91.000 TRP6 70 1.020 30.527 38.931 59.221 -99.200 -91.000 PHE 79 1.000 22.845 45.148 65.978 -99.200 -91.000 PHE 82 1.000 25.010 40.393 61.320 -99.200 -91.000 TYR 92 0.840 33.511 43.736 45.244 -99.200 -91.000 PHE 112 1.000 38.220 37.049 54.140 -99.200 -91.000 HIS 114 0.900 34.115 26.912 52.279 -99.200 -91.000 PHE 116 1.000 32.881 37.453 52.284 -99.200 -91.000 HIS 117 0.900 27.357 29.010 49.625 -99.200 -91.000 PHE 118 1.000 26.611 30.275 58.533 -99.200 -91.000 PHE 123 1.000 35.202 36.259 47.938 -99.200 -91.000 TYR 126 0.840 40.224 36.161 44.791 -99.200 -91.000 HIS 141 0.900 53.860 48.410 38.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rliA1 LYS 2 HA 0.09 0.04 0.29 -0.75 4.32 3.98 1rliA1 LYS 2 HB2 0.11 0.02 0.04 -0.04 1.87 1.99 1rliA1 LYS 2 HB3 0.23 -0.05 0.07 -0.04 1.79 2.00 1rliA1 LYS 2 HG2 0.08 0.00 0.09 -0.04 1.46 1.59 1rliA1 LYS 2 HG3 0.06 0.01 0.08 -0.04 1.46 1.57 1rliA1 LYS 2 HD2 0.11 -0.01 0.04 -0.04 1.69 1.79 1rliA1 LYS 2 HD3 0.05 -0.03 0.04 -0.04 1.68 1.70 1rliA1 LYS 2 HE2 0.06 0.02 0.03 -0.04 2.99 3.07 1rliA1 LYS 2 HE3 0.13 0.02 0.02 -0.04 2.99 3.11 1rliA1 ILE 3 H -0.01 0.28 0.20 -0.55 8.25 8.17 1rliA1 ILE 3 HA -0.12 0.21 1.12 -0.75 4.18 4.64 1rliA1 ILE 3 HB -0.19 0.04 0.04 -0.04 1.89 1.74 1rliA1 ILE 3 HG12 -0.00 0.09 0.02 -0.04 1.49 1.55 1rliA1 ILE 3 HG13 -0.13 -0.13 -0.23 -0.04 1.21 0.67 1rliA1 ILE 3 HG23 -0.15 -0.00 -0.16 -0.04 0.93 0.58 1rliA1 ILE 3 HD13 -0.22 -0.01 -0.11 -0.04 0.88 0.49 1rliA1 ALA 4 H -0.15 0.69 0.39 -0.55 8.40 8.79 1rliA1 ALA 4 HA -0.18 0.20 1.16 -0.75 4.34 4.76 1rliA1 ALA 4 HB3 -0.13 0.01 -0.05 -0.04 1.41 1.20 1rliA1 VAL 5 H -0.29 0.76 0.34 -0.55 8.24 8.50 1rliA1 VAL 5 HA -0.24 0.21 0.95 -0.75 4.13 4.30 1rliA1 VAL 5 HB -0.38 -0.08 0.15 -0.04 2.12 1.77 1rliA1 VAL 5 HG13 -0.15 -0.03 -0.21 -0.04 0.97 0.53 1rliA1 VAL 5 HG23 -0.30 0.01 -0.17 -0.04 0.95 0.45 1rliA1 ILE 6 H -0.30 0.86 0.30 -0.55 8.25 8.57 1rliA1 ILE 6 HA -0.26 0.15 0.86 -0.75 4.18 4.18 1rliA1 ILE 6 HB -0.46 -0.04 0.20 -0.04 1.89 1.55 1rliA1 ILE 6 HG12 -0.23 0.01 -0.11 -0.04 1.49 1.13 1rliA1 ILE 6 HG13 -0.34 -0.02 -0.26 -0.04 1.21 0.55 1rliA1 ILE 6 HG23 -0.22 -0.02 -0.10 -0.04 0.93 0.55 1rliA1 ILE 6 HD13 -0.44 0.01 -0.10 -0.04 0.88 0.31 1rliA1 ASN 7 H -0.26 0.89 0.31 -0.55 8.53 8.92 1rliA1 ASN 7 HA -0.06 0.23 0.99 -0.75 4.76 5.16 1rliA1 ASN 7 HB2 -0.33 0.05 -0.06 -0.04 2.88 2.51 1rliA1 ASN 7 HB3 -0.19 -0.01 0.07 -0.04 2.79 2.63 1rliA1 ASN 7 HD21 0.12 -0.16 -0.19 -0.04 7.03 6.75 1rliA1 ASN 7 HD22 0.01 0.09 -0.14 -0.04 7.74 7.66 1rliA1 GLY 8 H 0.02 0.84 0.44 -0.55 8.43 9.18 1rliA1 GLY 8 HA2 0.02 0.11 0.59 -0.51 4.01 4.22 1rliA1 GLY 8 HA3 0.03 -0.10 0.44 -0.51 4.01 3.88 1rliA1 GLY 9 H 0.06 0.02 -0.42 -0.55 8.43 7.54 1rliA1 GLY 9 HA2 0.07 0.16 0.84 -0.51 4.01 4.56 1rliA1 GLY 9 HA3 0.07 -0.11 0.36 -0.51 4.01 3.82 1rliA1 THR 10 H 0.09 0.08 0.14 -0.55 8.28 8.04 1rliA1 THR 10 HA 0.09 0.34 0.76 -0.75 4.39 4.82 1rliA1 THR 10 HB 0.05 0.04 -0.11 -0.04 4.32 4.25 1rliA1 THR 10 HG23 0.01 -0.03 -0.30 -0.04 1.22 0.86 1rliA1 ARG 11 H -0.23 0.26 0.08 -0.55 8.46 8.01 1rliA1 ARG 11 HA -0.46 -0.00 0.60 -0.75 4.34 3.73 1rliA1 ARG 11 HB2 -1.21 0.05 0.11 -0.04 1.90 0.81 1rliA1 ARG 11 HB3 -0.37 0.05 0.20 -0.04 1.80 1.63 1rliA1 ARG 11 HG2 -0.26 -0.02 -0.14 -0.04 1.67 1.20 1rliA1 ARG 11 HG3 -0.58 -0.03 0.01 -0.04 1.67 1.03 1rliA1 ARG 11 HD2 -0.40 0.04 0.00 -0.04 3.22 2.83 1rliA1 ARG 11 HD3 -0.22 0.02 -0.00 -0.04 3.22 2.97 1rliA1 SER 12 H -0.05 -0.08 0.25 -0.55 8.46 8.04 1rliA1 SER 12 HA -0.05 0.28 0.71 -0.75 4.49 4.67 1rliA1 SER 12 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 1rliA1 SER 12 HB3 -0.02 0.07 -0.34 -0.04 3.93 3.61 1rliA1 GLY 13 H -0.01 -0.02 0.18 -0.55 8.43 8.03 1rliA1 GLY 13 HA2 0.01 0.05 0.30 -0.51 4.01 3.85 1rliA1 GLY 13 HA3 -0.01 0.18 0.47 -0.51 4.01 4.14 1rliA1 GLY 14 H 0.02 -0.07 -0.11 -0.55 8.43 7.73 1rliA1 GLY 14 HA2 0.01 0.24 0.56 -0.51 4.01 4.31 1rliA1 GLY 14 HA3 0.02 0.03 0.27 -0.51 4.01 3.82 1rliA1 ASN 15 H 0.02 0.21 0.07 -0.55 8.53 8.28 1rliA1 ASN 15 HA 0.01 0.09 0.29 -0.75 4.76 4.40 1rliA1 ASN 15 HB2 0.01 0.05 -0.03 -0.04 2.88 2.86 1rliA1 ASN 15 HB3 0.01 0.08 -0.16 -0.04 2.79 2.68 1rliA1 ASN 15 HD21 -0.00 0.32 -0.34 -0.04 7.03 6.97 1rliA1 ASN 15 HD22 0.00 0.14 -0.35 -0.04 7.74 7.49 1rliA1 THR 16 H 0.03 0.09 -0.22 -0.55 8.28 7.63 1rliA1 THR 16 HA 0.02 0.14 0.32 -0.75 4.39 4.12 1rliA1 THR 16 HB 0.03 -0.05 -0.07 -0.04 4.32 4.19 1rliA1 THR 16 HG23 0.02 0.03 -0.34 -0.04 1.22 0.89 1rliA1 ASP 17 H 0.05 0.00 -0.33 -0.55 8.40 7.57 1rliA1 ASP 17 HA 0.08 0.12 0.34 -0.75 4.63 4.41 1rliA1 ASP 17 HB2 0.05 0.07 0.03 -0.04 2.71 2.82 1rliA1 ASP 17 HB3 0.09 0.10 -0.01 -0.04 2.70 2.84 1rliA1 VAL 18 H 0.03 0.44 -0.27 -0.55 8.24 7.89 1rliA1 VAL 18 HA 0.02 0.08 0.30 -0.75 4.13 3.77 1rliA1 VAL 18 HB 0.01 -0.00 0.03 -0.04 2.12 2.12 1rliA1 VAL 18 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 1rliA1 VAL 18 HG23 0.01 0.03 -0.13 -0.04 0.95 0.82 1rliA1 LEU 19 H 0.02 0.38 -0.26 -0.55 8.37 7.96 1rliA1 LEU 19 HA 0.01 0.07 0.28 -0.75 4.35 3.96 1rliA1 LEU 19 HB2 0.01 0.01 0.02 -0.04 1.64 1.63 1rliA1 LEU 19 HB3 0.01 0.04 -0.04 -0.04 1.64 1.62 1rliA1 LEU 19 HG 0.01 0.07 -0.15 -0.04 1.64 1.52 1rliA1 LEU 19 HD13 0.00 0.03 -0.21 -0.04 0.93 0.71 1rliA1 LEU 19 HD23 0.02 -0.03 -0.21 -0.04 0.89 0.63 1rliA1 ALA 20 H 0.02 0.44 -0.25 -0.55 8.40 8.07 1rliA1 ALA 20 HA -0.03 0.08 0.31 -0.75 4.34 3.94 1rliA1 ALA 20 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.36 1rliA1 GLU 21 H 0.04 0.53 -0.25 -0.55 8.60 8.37 1rliA1 GLU 21 HA 0.08 0.00 0.31 -0.75 4.29 3.93 1rliA1 GLU 21 HB2 0.06 -0.00 0.06 -0.04 2.09 2.17 1rliA1 GLU 21 HB3 0.04 0.10 0.06 -0.04 1.99 2.14 1rliA1 GLU 21 HG2 0.03 -0.04 -0.05 -0.04 2.34 2.24 1rliA1 GLU 21 HG3 0.04 0.02 -0.15 -0.04 2.34 2.22 1rliA1 LYS 22 H 0.01 0.38 -0.33 -0.55 8.42 7.93 1rliA1 LYS 22 HA 0.02 -0.02 0.35 -0.75 4.32 3.92 1rliA1 LYS 22 HB2 0.01 0.04 0.11 -0.04 1.87 1.98 1rliA1 LYS 22 HB3 -0.00 0.04 -0.18 -0.04 1.79 1.61 1rliA1 LYS 22 HG2 0.01 -0.03 0.01 -0.04 1.46 1.42 1rliA1 LYS 22 HG3 0.02 0.02 0.05 -0.04 1.46 1.50 1rliA1 LYS 22 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1rliA1 LYS 22 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.58 1rliA1 LYS 22 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 1rliA1 LYS 22 HE3 0.02 0.02 -0.03 -0.04 2.99 2.97 1rliA1 ALA 23 H -0.04 0.23 -0.48 -0.55 8.40 7.57 1rliA1 ALA 23 HA -0.08 0.37 0.54 -0.75 4.34 4.42 1rliA1 ALA 23 HB3 -0.15 -0.04 0.03 -0.04 1.41 1.21 1rliA1 VAL 24 H -0.05 0.27 -0.14 -0.55 8.24 7.76 1rliA1 VAL 24 HA -0.31 0.31 0.88 -0.75 4.13 4.26 1rliA1 VAL 24 HB -0.07 -0.14 0.05 -0.04 2.12 1.92 1rliA1 VAL 24 HG13 -0.28 0.02 -0.20 -0.04 0.97 0.46 1rliA1 VAL 24 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 1rliA1 GLN 25 H 0.07 0.33 -0.35 -0.55 8.47 7.97 1rliA1 GLN 25 HA 0.10 -0.12 0.43 -0.75 4.36 4.02 1rliA1 GLN 25 HB2 0.06 0.08 0.10 -0.04 2.15 2.35 1rliA1 GLN 25 HB3 0.08 0.14 0.09 -0.04 2.02 2.29 1rliA1 GLN 25 HG2 0.05 0.02 -0.22 -0.04 2.40 2.21 1rliA1 GLN 25 HG3 0.05 -0.10 0.02 -0.04 2.39 2.31 1rliA1 GLN 25 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.89 1rliA1 GLN 25 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 1rliA1 GLY 26 H 0.08 0.04 0.22 -0.55 8.43 8.21 1rliA1 GLY 26 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.80 1rliA1 GLY 26 HA3 -0.05 0.18 0.54 -0.51 4.01 4.17 1rliA1 PHE 27 H 0.28 0.51 -0.25 -0.55 8.34 8.33 1rliA1 PHE 27 HA -0.01 0.19 0.74 -0.75 4.62 4.79 1rliA1 PHE 27 HB2 -0.04 0.11 0.02 -0.04 3.15 3.19 1rliA1 PHE 27 HB3 -0.05 -0.03 -0.04 -0.04 3.06 2.90 1rliA1 PHE 27 HD2 -0.04 0.03 -0.29 -0.04 7.28 6.94 1rliA1 PHE 27 HE2 -0.04 0.03 -0.07 -0.04 7.38 7.26 1rliA1 PHE 27 HZ -0.05 0.02 -0.17 -0.04 7.32 7.08 1rliA1 ASP 28 H 0.11 -0.04 -0.01 -0.55 8.40 7.92 1rliA1 ASP 28 HA 0.09 -0.06 0.32 -0.75 4.63 4.22 1rliA1 ASP 28 HB2 0.03 -0.05 -0.22 -0.04 2.71 2.43 1rliA1 ASP 28 HB3 0.04 0.19 0.15 -0.04 2.70 3.04 1rliA1 ALA 29 H 0.08 -0.04 -0.12 -0.55 8.40 7.77 1rliA1 ALA 29 HA -0.02 0.28 0.58 -0.75 4.34 4.42 1rliA1 ALA 29 HB3 -0.19 -0.02 -0.12 -0.04 1.41 1.05 1rliA1 GLU 30 H -0.11 0.69 0.37 -0.55 8.60 9.01 1rliA1 GLU 30 HA 0.02 0.08 0.69 -0.75 4.29 4.33 1rliA1 GLU 30 HB2 -0.08 -0.05 0.13 -0.04 2.09 2.04 1rliA1 GLU 30 HB3 -0.03 -0.04 -0.02 -0.04 1.99 1.86 1rliA1 GLU 30 HG2 0.00 -0.00 -0.02 -0.04 2.34 2.28 1rliA1 GLU 30 HG3 -0.03 0.20 0.09 -0.04 2.34 2.55 1rliA1 HIS 31 H 0.17 0.20 0.14 -0.55 8.41 8.37 1rliA1 HIS 31 HA -0.21 0.16 0.95 -0.75 4.63 4.78 1rliA1 HIS 31 HB2 0.04 -0.01 0.14 -0.04 3.26 3.40 1rliA1 HIS 31 HB3 -0.32 -0.06 -0.05 -0.04 3.20 2.72 1rliA1 HIS 31 HD2 -0.05 -0.08 -0.11 -0.04 6.97 6.69 1rliA1 HIS 31 HE1 0.01 0.01 -0.08 -0.04 7.75 7.64 1rliA1 ILE 32 H -0.27 0.81 0.32 -0.55 8.25 8.55 1rliA1 ILE 32 HA -0.08 0.15 0.90 -0.75 4.18 4.40 1rliA1 ILE 32 HB -0.20 0.03 0.20 -0.04 1.89 1.87 1rliA1 ILE 32 HG12 -0.06 0.02 -0.15 -0.04 1.49 1.26 1rliA1 ILE 32 HG13 -0.11 -0.01 -0.33 -0.04 1.21 0.72 1rliA1 ILE 32 HG23 -0.14 -0.02 -0.20 -0.04 0.93 0.53 1rliA1 ILE 32 HD13 -0.09 0.01 -0.13 -0.04 0.88 0.63 1rliA1 TYR 33 H 0.09 0.23 0.05 -0.55 8.29 8.12 1rliA1 TYR 33 HA -0.02 0.17 0.88 -0.75 4.56 4.83 1rliA1 TYR 33 HB2 0.00 0.02 0.16 -0.04 3.06 3.20 1rliA1 TYR 33 HB3 0.00 0.03 0.00 -0.04 2.98 2.98 1rliA1 TYR 33 HD2 0.01 0.06 -0.23 -0.04 7.15 6.95 1rliA1 TYR 33 HE2 0.01 -0.01 -0.12 -0.04 6.85 6.69 1rliA1 LEU 34 H -0.04 0.45 0.08 -0.55 8.37 8.31 1rliA1 LEU 34 HA -0.03 0.08 0.18 -0.75 4.35 3.83 1rliA1 LEU 34 HB2 -0.01 -0.00 0.05 -0.04 1.64 1.63 1rliA1 LEU 34 HB3 -0.01 0.00 0.01 -0.04 1.64 1.60 1rliA1 LEU 34 HG -0.21 0.07 -0.13 -0.04 1.64 1.34 1rliA1 LEU 34 HD13 -0.13 -0.01 -0.15 -0.04 0.93 0.60 1rliA1 LEU 34 HD23 -0.59 0.00 -0.10 -0.04 0.89 0.17 1rliA1 ASP 58 HA 0.10 -0.03 0.17 -0.75 4.63 4.11 1rliA1 ASP 58 HB2 0.06 -0.03 0.11 -0.04 2.71 2.81 1rliA1 ASP 58 HB3 0.06 0.06 0.07 -0.04 2.70 2.85 1rliA1 TYR 59 H 0.25 0.25 0.13 -0.55 8.29 8.36 1rliA1 TYR 59 HA 0.17 0.08 0.42 -0.75 4.56 4.48 1rliA1 TYR 59 HB2 0.13 0.05 0.13 -0.04 3.06 3.32 1rliA1 TYR 59 HB3 0.09 -0.04 0.14 -0.04 2.98 3.13 1rliA1 TYR 59 HD2 0.21 -0.03 -0.07 -0.04 7.15 7.22 1rliA1 TYR 59 HE2 -0.19 0.07 -0.04 -0.04 6.85 6.65 1rliA1 ASP 60 H 0.23 0.13 -0.08 -0.55 8.40 8.12 1rliA1 ASP 60 HA 0.02 0.10 0.38 -0.75 4.63 4.38 1rliA1 ASP 60 HB2 0.16 -0.02 0.03 -0.04 2.71 2.84 1rliA1 ASP 60 HB3 0.27 0.07 -0.02 -0.04 2.70 2.98 1rliA1 SER 61 H 0.08 0.07 -0.39 -0.55 8.46 7.68 1rliA1 SER 61 HA 0.07 0.07 0.39 -0.75 4.49 4.27 1rliA1 SER 61 HB2 0.06 -0.04 0.05 -0.04 3.95 3.99 1rliA1 SER 61 HB3 0.06 0.16 0.09 -0.04 3.93 4.19 1rliA1 ILE 62 H 0.01 0.45 -0.20 -0.55 8.25 7.95 1rliA1 ILE 62 HA -0.01 0.02 0.38 -0.75 4.18 3.82 1rliA1 ILE 62 HB 0.00 0.12 0.18 -0.04 1.89 2.15 1rliA1 ILE 62 HG12 -0.04 -0.05 -0.06 -0.04 1.49 1.30 1rliA1 ILE 62 HG13 0.02 0.12 -0.02 -0.04 1.21 1.29 1rliA1 ILE 62 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 1rliA1 ILE 62 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.68 1rliA1 ILE 63 H -0.20 0.50 -0.11 -0.55 8.25 7.89 1rliA1 ILE 63 HA -0.07 0.03 0.34 -0.75 4.18 3.72 1rliA1 ILE 63 HB -0.52 0.08 0.12 -0.04 1.89 1.54 1rliA1 ILE 63 HG12 -0.96 0.16 0.03 -0.04 1.49 0.68 1rliA1 ILE 63 HG13 -0.90 -0.05 -0.04 -0.04 1.21 0.17 1rliA1 ILE 63 HG23 -0.75 0.00 -0.10 -0.04 0.93 0.03 1rliA1 ILE 63 HD13 -0.29 -0.00 -0.06 -0.04 0.88 0.49 1rliA1 GLU 64 H 0.03 0.41 -0.25 -0.55 8.60 8.25 1rliA1 GLU 64 HA 0.14 0.05 0.40 -0.75 4.29 4.12 1rliA1 GLU 64 HB2 0.09 0.10 0.13 -0.04 2.09 2.36 1rliA1 GLU 64 HB3 0.09 -0.02 -0.03 -0.04 1.99 1.99 1rliA1 GLU 64 HG2 0.30 -0.01 0.01 -0.04 2.34 2.60 1rliA1 GLU 64 HG3 0.30 0.15 0.05 -0.04 2.34 2.80 1rliA1 ARG 65 H 0.02 0.42 -0.18 -0.55 8.46 8.17 1rliA1 ARG 65 HA 0.02 0.05 0.41 -0.75 4.34 4.07 1rliA1 ARG 65 HB2 -0.00 0.06 0.11 -0.04 1.90 2.03 1rliA1 ARG 65 HB3 -0.01 -0.04 -0.04 -0.04 1.80 1.67 1rliA1 ARG 65 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 1rliA1 ARG 65 HG3 0.02 0.17 0.06 -0.04 1.67 1.89 1rliA1 ARG 65 HD2 0.02 -0.06 -0.07 -0.04 3.22 3.07 1rliA1 ARG 65 HD3 0.00 -0.04 -0.10 -0.04 3.22 3.05 1rliA1 ILE 66 H 0.01 0.52 -0.14 -0.55 8.25 8.09 1rliA1 ILE 66 HA -0.02 0.04 0.39 -0.75 4.18 3.84 1rliA1 ILE 66 HB 0.02 0.00 -0.02 -0.04 1.89 1.86 1rliA1 ILE 66 HG12 0.06 0.05 0.15 -0.04 1.49 1.70 1rliA1 ILE 66 HG13 0.04 0.14 -0.12 -0.04 1.21 1.23 1rliA1 ILE 66 HG23 0.02 0.02 -0.05 -0.04 0.93 0.88 1rliA1 ILE 66 HD13 0.22 -0.04 -0.09 -0.04 0.88 0.94 1rliA1 LEU 67 H 0.03 0.46 -0.25 -0.55 8.37 8.06 1rliA1 LEU 67 HA -0.00 0.06 0.32 -0.75 4.35 3.97 1rliA1 LEU 67 HB2 0.07 0.09 0.11 -0.04 1.64 1.87 1rliA1 LEU 67 HB3 0.06 -0.06 0.01 -0.04 1.64 1.61 1rliA1 LEU 67 HG 0.06 0.12 0.05 -0.04 1.64 1.83 1rliA1 LEU 67 HD13 0.20 -0.05 -0.08 -0.04 0.93 0.95 1rliA1 LEU 67 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.82 1rliA1 GLN 68 H 0.02 0.26 -0.68 -0.55 8.47 7.53 1rliA1 GLN 68 HA 0.03 0.09 0.63 -0.75 4.36 4.35 1rliA1 GLN 68 HB2 0.02 0.12 0.03 -0.04 2.15 2.28 1rliA1 GLN 68 HB3 0.02 -0.09 0.10 -0.04 2.02 2.01 1rliA1 GLN 68 HG2 0.03 -0.06 -0.06 -0.04 2.40 2.27 1rliA1 GLN 68 HG3 0.04 0.28 0.01 -0.04 2.39 2.68 1rliA1 GLN 68 HE21 0.02 -0.08 -0.03 -0.04 6.97 6.85 1rliA1 GLN 68 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.64 1rliA1 CYS 69 H 0.00 0.44 -0.28 -0.55 8.50 8.12 1rliA1 CYS 69 HA 0.04 0.14 0.79 -0.75 4.58 4.80 1rliA1 CYS 69 HB2 -0.04 0.03 0.05 -0.04 2.97 2.97 1rliA1 CYS 69 HB3 -0.06 -0.02 -0.08 -0.04 2.97 2.77 1rliA1 HIS 70 H 0.14 0.38 0.32 -0.55 8.41 8.71 1rliA1 HIS 70 HA -0.02 0.22 0.81 -0.75 4.63 4.89 1rliA1 HIS 70 HB2 -0.00 0.03 0.18 -0.04 3.26 3.42 1rliA1 HIS 70 HB3 -0.00 -0.00 0.10 -0.04 3.20 3.25 1rliA1 HIS 70 HD2 0.02 0.06 0.13 -0.04 6.97 7.13 1rliA1 HIS 70 HE1 0.05 -0.03 -0.02 -0.04 7.75 7.70 1rliA1 ILE 71 H -0.26 0.29 0.16 -0.55 8.25 7.88 1rliA1 ILE 71 HA -0.11 0.30 1.09 -0.75 4.18 4.71 1rliA1 ILE 71 HB -0.30 -0.08 0.13 -0.04 1.89 1.60 1rliA1 ILE 71 HG12 -0.11 0.06 0.01 -0.04 1.49 1.41 1rliA1 ILE 71 HG13 -1.07 -0.05 -0.21 -0.04 1.21 -0.16 1rliA1 ILE 71 HG23 -0.03 -0.01 -0.21 -0.04 0.93 0.64 1rliA1 ILE 71 HD13 -0.10 -0.00 -0.04 -0.04 0.88 0.69 1rliA1 LEU 72 H -0.03 0.74 0.33 -0.55 8.37 8.87 1rliA1 LEU 72 HA -0.16 0.18 1.06 -0.75 4.35 4.67 1rliA1 LEU 72 HB2 0.04 -0.02 0.09 -0.04 1.64 1.71 1rliA1 LEU 72 HB3 -0.31 -0.10 -0.03 -0.04 1.64 1.16 1rliA1 LEU 72 HG -0.04 0.09 -0.30 -0.04 1.64 1.35 1rliA1 LEU 72 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.86 1rliA1 LEU 72 HD23 -0.09 0.06 -0.10 -0.04 0.89 0.73 1rliA1 ILE 73 H -0.22 0.69 0.36 -0.55 8.25 8.54 1rliA1 ILE 73 HA 0.07 0.21 0.96 -0.75 4.18 4.66 1rliA1 ILE 73 HB -0.16 -0.05 0.16 -0.04 1.89 1.79 1rliA1 ILE 73 HG12 -0.07 0.04 -0.19 -0.04 1.49 1.23 1rliA1 ILE 73 HG13 -0.14 0.03 -0.32 -0.04 1.21 0.74 1rliA1 ILE 73 HG23 -0.05 -0.03 -0.32 -0.04 0.93 0.49 1rliA1 ILE 73 HD13 -0.29 -0.00 -0.20 -0.04 0.88 0.34 1rliA1 PHE 74 H 0.27 0.81 0.34 -0.55 8.34 9.20 1rliA1 PHE 74 HA 0.02 0.15 0.85 -0.75 4.62 4.89 1rliA1 PHE 74 HB2 -0.14 0.06 0.28 -0.04 3.15 3.32 1rliA1 PHE 74 HB3 0.01 -0.08 0.06 -0.04 3.06 3.01 1rliA1 PHE 74 HD2 0.15 0.05 0.00 -0.04 7.28 7.44 1rliA1 PHE 74 HE2 0.38 0.03 -0.08 -0.04 7.38 7.67 1rliA1 PHE 74 HZ 0.72 0.06 -0.09 -0.04 7.32 7.97 1rliA1 ALA 75 H 0.00 0.74 0.34 -0.55 8.40 8.93 1rliA1 ALA 75 HA 0.04 0.36 1.09 -0.75 4.34 5.07 1rliA1 ALA 75 HB3 -0.02 -0.02 -0.04 -0.04 1.41 1.29 1rliA1 THR 76 H 0.04 0.76 0.43 -0.55 8.28 8.97 1rliA1 THR 76 HA -0.00 0.03 0.96 -0.75 4.39 4.62 1rliA1 THR 76 HB 0.11 0.02 -0.15 -0.04 4.32 4.25 1rliA1 THR 76 HG23 0.14 0.02 -0.08 -0.04 1.22 1.26 1rliA1 PRO 77 HA -0.06 0.13 0.75 -0.51 4.44 4.75 1rliA1 PRO 77 HB2 -0.14 0.12 0.02 -0.04 2.28 2.25 1rliA1 PRO 77 HB3 -0.03 -0.10 0.13 -0.04 2.02 1.98 1rliA1 PRO 77 HG2 -0.84 0.02 0.00 -0.04 2.03 1.17 1rliA1 PRO 77 HG3 -0.14 0.03 0.06 -0.04 2.03 1.94 1rliA1 PRO 77 HD2 -0.12 0.09 0.10 -0.04 3.68 3.71 1rliA1 PRO 77 HD3 -0.05 0.03 0.04 -0.04 3.65 3.63 1rliA1 ILE 78 H -0.06 0.54 0.28 -0.55 8.25 8.46 1rliA1 ILE 78 HA -0.08 0.40 0.81 -0.75 4.18 4.56 1rliA1 ILE 78 HB -0.06 -0.15 0.01 -0.04 1.89 1.65 1rliA1 ILE 78 HG12 0.03 0.13 -0.22 -0.04 1.49 1.38 1rliA1 ILE 78 HG13 -0.00 -0.07 -0.34 -0.04 1.21 0.76 1rliA1 ILE 78 HG23 -0.07 -0.00 -0.22 -0.04 0.93 0.60 1rliA1 ILE 78 HD13 0.03 -0.01 -0.26 -0.04 0.88 0.60 1rliA1 TYR 79 H -0.01 0.65 -0.01 -0.55 8.29 8.37 1rliA1 TYR 79 HA -0.14 0.11 0.92 -0.75 4.56 4.70 1rliA1 TYR 79 HB2 0.10 0.21 0.00 -0.04 3.06 3.33 1rliA1 TYR 79 HB3 0.24 0.01 -0.06 -0.04 2.98 3.14 1rliA1 TYR 79 HD2 0.01 0.04 -0.04 -0.04 7.15 7.13 1rliA1 TYR 79 HE2 0.02 -0.03 0.02 -0.04 6.85 6.82 1rliA1 TRP 80 H -0.56 0.15 0.07 -0.55 7.97 7.09 1rliA1 TRP 80 HA -0.25 0.03 0.32 -0.75 4.62 3.96 1rliA1 TRP 80 HB2 0.05 0.13 -0.20 -0.04 3.23 3.17 1rliA1 TRP 80 HB3 0.09 0.05 0.16 -0.04 3.23 3.50 1rliA1 TRP 80 HD1 -0.02 -0.03 -0.14 -0.04 7.22 6.99 1rliA1 TRP 80 HE1 -0.08 0.01 0.01 -0.04 10.20 10.09 1rliA1 TRP 80 HE3 0.16 0.03 0.02 -0.04 7.59 7.75 1rliA1 TRP 80 HZ2 -0.02 0.00 0.01 -0.04 7.44 7.39 1rliA1 TRP 80 HZ3 0.10 0.02 0.00 -0.04 7.13 7.21 1rliA1 TRP 80 HH2 0.02 0.01 0.01 -0.04 7.19 7.19 1rliA1 PHE 81 H -0.55 -0.01 -0.32 -0.55 8.34 6.91 1rliA1 PHE 81 HA 0.02 -0.04 0.16 -0.75 4.62 4.01 1rliA1 PHE 81 HB2 0.08 0.21 -0.04 -0.04 3.15 3.36 1rliA1 PHE 81 HB3 0.03 0.09 0.18 -0.04 3.06 3.32 1rliA1 PHE 81 HD2 0.08 0.12 -0.21 -0.04 7.28 7.23 1rliA1 PHE 81 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.33 1rliA1 PHE 81 HZ -0.07 -0.01 -0.02 -0.04 7.32 7.18 1rliA1 GLY 82 H 0.08 0.23 -0.52 -0.55 8.43 7.67 1rliA1 GLY 82 HA2 0.03 0.11 0.72 -0.51 4.01 4.35 1rliA1 GLY 82 HA3 0.06 0.08 0.26 -0.51 4.01 3.90 1rliA1 MET 83 H -0.06 0.12 0.10 -0.55 8.47 8.08 1rliA1 MET 83 HA -0.01 0.19 0.61 -0.75 4.52 4.55 1rliA1 MET 83 HB2 0.03 -0.12 0.16 -0.04 2.15 2.18 1rliA1 MET 83 HB3 -0.02 0.05 0.05 -0.04 2.03 2.07 1rliA1 MET 83 HG2 -0.15 -0.03 0.07 -0.04 2.63 2.48 1rliA1 MET 83 HG3 -0.05 0.10 -0.12 -0.04 2.56 2.45 1rliA1 MET 83 HE3 -0.74 0.02 -0.05 -0.04 2.10 1.29 1rliA1 SER 84 H -0.09 0.08 0.21 -0.55 8.46 8.11 1rliA1 SER 84 HA -0.20 0.13 0.55 -0.75 4.49 4.21 1rliA1 SER 84 HB2 -0.03 -0.01 0.25 -0.04 3.95 4.12 1rliA1 SER 84 HB3 -0.33 0.08 0.20 -0.04 3.93 3.84 1rliA1 GLY 85 H 0.29 0.18 0.20 -0.55 8.43 8.56 1rliA1 GLY 85 HA2 0.07 0.14 0.46 -0.51 4.01 4.17 1rliA1 GLY 85 HA3 0.11 0.10 0.35 -0.51 4.01 4.05 1rliA1 THR 86 H 0.11 0.10 -0.09 -0.55 8.28 7.86 1rliA1 THR 86 HA 0.08 0.11 0.44 -0.75 4.39 4.26 1rliA1 THR 86 HB 0.07 0.11 0.15 -0.04 4.32 4.61 1rliA1 THR 86 HG23 0.07 0.05 -0.06 -0.04 1.22 1.24 1rliA1 LEU 87 H 0.06 0.07 -0.17 -0.55 8.37 7.79 1rliA1 LEU 87 HA 0.15 0.11 0.46 -0.75 4.35 4.32 1rliA1 LEU 87 HB2 0.09 -0.04 0.13 -0.04 1.64 1.79 1rliA1 LEU 87 HB3 0.07 0.01 0.10 -0.04 1.64 1.77 1rliA1 LEU 87 HG 0.14 0.02 -0.16 -0.04 1.64 1.60 1rliA1 LEU 87 HD13 0.38 0.01 -0.01 -0.04 0.93 1.28 1rliA1 LEU 87 HD23 0.33 0.01 -0.07 -0.04 0.89 1.12 1rliA1 LYS 88 H 0.02 0.47 -0.25 -0.55 8.42 8.11 1rliA1 LYS 88 HA -0.11 0.03 0.40 -0.75 4.32 3.89 1rliA1 LYS 88 HB2 -0.04 0.01 0.04 -0.04 1.87 1.84 1rliA1 LYS 88 HB3 -0.00 0.07 0.17 -0.04 1.79 1.98 1rliA1 LYS 88 HG2 -0.05 -0.00 -0.04 -0.04 1.46 1.34 1rliA1 LYS 88 HG3 -0.06 0.01 -0.25 -0.04 1.46 1.12 1rliA1 LYS 88 HD2 -0.14 -0.05 0.04 -0.04 1.69 1.49 1rliA1 LYS 88 HD3 -0.13 -0.02 0.01 -0.04 1.68 1.50 1rliA1 LYS 88 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.85 1rliA1 LYS 88 HE3 -0.09 0.00 -0.05 -0.04 2.99 2.82 1rliA1 LEU 89 H 0.03 0.57 -0.13 -0.55 8.37 8.29 1rliA1 LEU 89 HA -0.04 0.02 0.36 -0.75 4.35 3.95 1rliA1 LEU 89 HB2 0.06 0.09 0.13 -0.04 1.64 1.88 1rliA1 LEU 89 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 1rliA1 LEU 89 HG 0.02 0.19 0.10 -0.04 1.64 1.91 1rliA1 LEU 89 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1rliA1 LEU 89 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1rliA1 PHE 90 H 0.18 0.33 -0.38 -0.55 8.34 7.92 1rliA1 PHE 90 HA 0.12 0.02 0.43 -0.75 4.62 4.43 1rliA1 PHE 90 HB2 0.12 -0.00 0.09 -0.04 3.15 3.32 1rliA1 PHE 90 HB3 0.05 0.08 0.18 -0.04 3.06 3.33 1rliA1 PHE 90 HD2 0.29 -0.02 -0.05 -0.04 7.28 7.46 1rliA1 PHE 90 HE2 0.32 0.02 -0.09 -0.04 7.38 7.59 1rliA1 PHE 90 HZ 0.28 0.05 -0.14 -0.04 7.32 7.48 1rliA1 ILE 91 H -0.14 0.61 0.03 -0.55 8.25 8.20 1rliA1 ILE 91 HA -1.97 0.07 0.47 -0.75 4.18 1.99 1rliA1 ILE 91 HB -0.43 0.05 0.12 -0.04 1.89 1.60 1rliA1 ILE 91 HG12 -1.24 0.03 -0.00 -0.04 1.49 0.24 1rliA1 ILE 91 HG13 -0.16 -0.02 0.04 -0.04 1.21 1.03 1rliA1 ILE 91 HG23 -0.80 -0.00 -0.12 -0.04 0.93 -0.03 1rliA1 ILE 91 HD13 -0.25 -0.02 -0.06 -0.04 0.88 0.51 1rliA1 ASP 92 H -0.23 0.57 -0.21 -0.55 8.40 7.98 1rliA1 ASP 92 HA -0.18 0.03 0.36 -0.75 4.63 4.09 1rliA1 ASP 92 HB2 -0.11 0.10 0.13 -0.04 2.71 2.78 1rliA1 ASP 92 HB3 -0.10 -0.06 -0.02 -0.04 2.70 2.48 1rliA1 ARG 93 H -0.18 0.41 -0.38 -0.55 8.46 7.76 1rliA1 ARG 93 HA -0.13 -0.01 0.41 -0.75 4.34 3.86 1rliA1 ARG 93 HB2 -0.27 0.14 0.17 -0.04 1.90 1.91 1rliA1 ARG 93 HB3 -0.31 0.15 0.09 -0.04 1.80 1.69 1rliA1 ARG 93 HG2 -0.80 -0.05 0.04 -0.04 1.67 0.81 1rliA1 ARG 93 HG3 -0.33 -0.04 0.12 -0.04 1.67 1.37 1rliA1 ARG 93 HD2 -0.40 0.02 0.02 -0.04 3.22 2.82 1rliA1 ARG 93 HD3 -1.34 0.01 0.02 -0.04 3.22 1.86 1rliA1 TRP 94 H -0.00 0.55 -0.54 -0.55 7.97 7.43 1rliA1 TRP 94 HA -0.11 -0.03 0.39 -0.75 4.62 4.13 1rliA1 TRP 94 HB2 0.03 0.21 0.10 -0.04 3.23 3.53 1rliA1 TRP 94 HB3 0.26 -0.04 0.02 -0.04 3.23 3.43 1rliA1 TRP 94 HD1 -0.22 -0.08 -0.07 -0.04 7.22 6.81 1rliA1 TRP 94 HE1 -0.81 -0.06 -0.12 -0.04 10.20 9.18 1rliA1 TRP 94 HE3 0.13 0.02 -0.03 -0.04 7.59 7.67 1rliA1 TRP 94 HZ2 0.63 -0.03 -0.08 -0.04 7.44 7.91 1rliA1 TRP 94 HZ3 0.12 0.04 -0.09 -0.04 7.13 7.16 1rliA1 TRP 94 HH2 0.32 0.01 -0.08 -0.04 7.19 7.40 1rliA1 SER 95 H 0.09 0.53 -0.34 -0.55 8.46 8.18 1rliA1 SER 95 HA 0.13 0.07 0.39 -0.75 4.49 4.31 1rliA1 SER 95 HB2 -0.00 0.09 0.11 -0.04 3.95 4.11 1rliA1 SER 95 HB3 0.02 -0.04 -0.02 -0.04 3.93 3.85 1rliA1 GLN 96 H 0.01 0.33 -0.21 -0.55 8.47 8.05 1rliA1 GLN 96 HA 0.01 0.07 0.47 -0.75 4.36 4.16 1rliA1 GLN 96 HB2 -0.07 0.19 0.18 -0.04 2.15 2.41 1rliA1 GLN 96 HB3 -0.02 -0.05 -0.01 -0.04 2.02 1.90 1rliA1 GLN 96 HG2 -0.05 -0.01 0.02 -0.04 2.40 2.32 1rliA1 GLN 96 HG3 -0.07 -0.03 0.03 -0.04 2.39 2.27 1rliA1 GLN 96 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.89 1rliA1 GLN 96 HE22 -0.02 -0.01 -0.08 -0.04 7.69 7.54 1rliA1 THR 97 H -0.01 0.36 -0.10 -0.55 8.28 7.98 1rliA1 THR 97 HA -0.06 -0.02 0.42 -0.75 4.39 3.98 1rliA1 THR 97 HB -0.73 0.11 0.12 -0.04 4.32 3.78 1rliA1 THR 97 HG23 -1.14 -0.01 0.02 -0.04 1.22 0.05 1rliA1 LEU 98 H 0.08 0.58 -0.24 -0.55 8.37 8.24 1rliA1 LEU 98 HA 0.22 -0.02 0.40 -0.75 4.35 4.20 1rliA1 LEU 98 HB2 0.16 0.12 0.09 -0.04 1.64 1.98 1rliA1 LEU 98 HB3 0.17 -0.04 0.07 -0.04 1.64 1.79 1rliA1 LEU 98 HG 0.39 0.09 0.02 -0.04 1.64 2.10 1rliA1 LEU 98 HD13 0.35 -0.02 -0.06 -0.04 0.93 1.16 1rliA1 LEU 98 HD23 0.24 -0.02 0.02 -0.04 0.89 1.09 1rliA1 ARG 99 H 0.06 0.32 -0.70 -0.55 8.46 7.59 1rliA1 ARG 99 HA 0.06 0.17 0.82 -0.75 4.34 4.64 1rliA1 ARG 99 HB2 0.04 0.08 0.06 -0.04 1.90 2.04 1rliA1 ARG 99 HB3 0.04 -0.09 0.15 -0.04 1.80 1.86 1rliA1 ARG 99 HG2 0.05 -0.00 -0.01 -0.04 1.67 1.67 1rliA1 ARG 99 HG3 0.07 0.01 -0.28 -0.04 1.67 1.43 1rliA1 ARG 99 HD2 0.04 0.03 -0.02 -0.04 3.22 3.23 1rliA1 ARG 99 HD3 0.03 -0.06 0.01 -0.04 3.22 3.16 1rliA1 ASP 100 H 0.07 0.40 -0.16 -0.55 8.40 8.17 1rliA1 ASP 100 HA 0.07 0.11 0.63 -0.75 4.63 4.67 1rliA1 ASP 100 HB2 0.10 0.12 0.07 -0.04 2.71 2.96 1rliA1 ASP 100 HB3 0.21 0.08 0.23 -0.04 2.70 3.18 1rliA1 PRO 101 HA 0.03 0.13 0.36 -0.51 4.44 4.44 1rliA1 PRO 101 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 1rliA1 PRO 101 HB3 0.01 0.05 0.10 -0.04 2.02 2.15 1rliA1 PRO 101 HG2 0.00 -0.03 0.05 -0.04 2.03 2.01 1rliA1 PRO 101 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 1rliA1 PRO 101 HD2 0.04 0.02 0.27 -0.04 3.68 3.96 1rliA1 PRO 101 HD3 0.03 0.31 0.28 -0.04 3.65 4.24 1rliA1 ARG 102 H -0.01 0.05 -0.38 -0.55 8.46 7.56 1rliA1 ARG 102 HA -0.16 0.12 0.54 -0.75 4.34 4.08 1rliA1 ARG 102 HB2 -0.29 -0.02 -0.01 -0.04 1.90 1.54 1rliA1 ARG 102 HB3 -0.43 0.01 0.07 -0.04 1.80 1.41 1rliA1 ARG 102 HG2 -0.10 0.03 -0.00 -0.04 1.67 1.55 1rliA1 ARG 102 HG3 -0.05 -0.05 -0.01 -0.04 1.67 1.52 1rliA1 ARG 102 HD2 -0.08 -0.00 -0.01 -0.04 3.22 3.09 1rliA1 ARG 102 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 1rliA1 PHE 103 H 0.09 0.43 -0.40 -0.55 8.34 7.91 1rliA1 PHE 103 HA 0.02 0.16 0.78 -0.75 4.62 4.83 1rliA1 PHE 103 HB2 -0.06 0.11 0.18 -0.04 3.15 3.35 1rliA1 PHE 103 HB3 0.03 -0.07 0.16 -0.04 3.06 3.13 1rliA1 PHE 103 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.19 1rliA1 PHE 103 HE2 0.00 -0.03 -0.07 -0.04 7.38 7.24 1rliA1 PHE 103 HZ -0.02 0.00 -0.01 -0.04 7.32 7.25 1rliA1 PRO 104 HA 0.09 0.13 0.36 -0.51 4.44 4.51 1rliA1 PRO 104 HB2 0.03 -0.01 0.01 -0.04 2.28 2.27 1rliA1 PRO 104 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 1rliA1 PRO 104 HG2 0.04 -0.03 -0.02 -0.04 2.03 1.97 1rliA1 PRO 104 HG3 0.01 0.04 0.02 -0.04 2.03 2.05 1rliA1 PRO 104 HD2 0.01 0.15 -0.15 -0.04 3.68 3.65 1rliA1 PRO 104 HD3 -0.01 0.45 -0.28 -0.04 3.65 3.77 1rliA1 ASP 105 H 0.12 0.11 -0.42 -0.55 8.40 7.67 1rliA1 ASP 105 HA 0.05 0.23 0.94 -0.75 4.63 5.10 1rliA1 ASP 105 HB2 0.06 0.05 -0.00 -0.04 2.71 2.78 1rliA1 ASP 105 HB3 0.02 -0.02 0.13 -0.04 2.70 2.79 1rliA1 PHE 106 H 0.25 0.54 -0.20 -0.55 8.34 8.38 1rliA1 PHE 106 HA -0.04 0.04 0.31 -0.75 4.62 4.17 1rliA1 PHE 106 HB2 0.01 0.09 0.13 -0.04 3.15 3.34 1rliA1 PHE 106 HB3 -0.02 0.02 0.07 -0.04 3.06 3.09 1rliA1 PHE 106 HD2 -0.16 0.01 -0.09 -0.04 7.28 7.00 1rliA1 PHE 106 HE2 -0.40 0.01 -0.04 -0.04 7.38 6.91 1rliA1 PHE 106 HZ -1.67 -0.03 -0.04 -0.04 7.32 5.55 1rliA1 LYS 107 H 0.06 0.17 -0.11 -0.55 8.42 7.99 1rliA1 LYS 107 HA -0.36 0.08 0.37 -0.75 4.32 3.65 1rliA1 LYS 107 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 1rliA1 LYS 107 HB3 -0.05 -0.03 0.07 -0.04 1.79 1.74 1rliA1 LYS 107 HG2 -0.14 0.08 -0.08 -0.04 1.46 1.27 1rliA1 LYS 107 HG3 -0.13 -0.00 0.08 -0.04 1.46 1.37 1rliA1 LYS 107 HD2 -0.04 -0.04 0.03 -0.04 1.69 1.60 1rliA1 LYS 107 HD3 -0.10 -0.03 0.00 -0.04 1.68 1.51 1rliA1 LYS 107 HE2 -0.29 0.06 0.02 -0.04 2.99 2.74 1rliA1 LYS 107 HE3 -0.38 0.02 0.03 -0.04 2.99 2.62 1rliA1 GLN 108 H -0.06 0.05 -0.20 -0.55 8.47 7.71 1rliA1 GLN 108 HA -0.08 0.08 0.42 -0.75 4.36 4.02 1rliA1 GLN 108 HB2 -0.04 -0.04 0.10 -0.04 2.15 2.13 1rliA1 GLN 108 HB3 -0.03 0.04 0.12 -0.04 2.02 2.12 1rliA1 GLN 108 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.27 1rliA1 GLN 108 HG3 -0.03 0.05 -0.25 -0.04 2.39 2.12 1rliA1 GLN 108 HE21 -0.04 0.01 0.00 -0.04 6.97 6.90 1rliA1 GLN 108 HE22 -0.04 0.02 -0.06 -0.04 7.69 7.58 1rliA1 GLN 109 H -0.08 0.63 -0.09 -0.55 8.47 8.38 1rliA1 GLN 109 HA -0.06 0.00 0.41 -0.75 4.36 3.96 1rliA1 GLN 109 HB2 -0.09 0.04 0.10 -0.04 2.15 2.17 1rliA1 GLN 109 HB3 -0.05 0.06 -0.00 -0.04 2.02 1.99 1rliA1 GLN 109 HG2 0.00 -0.02 0.01 -0.04 2.40 2.34 1rliA1 GLN 109 HG3 0.00 0.08 0.03 -0.04 2.39 2.46 1rliA1 GLN 109 HE21 0.08 -0.05 -0.06 -0.04 6.97 6.90 1rliA1 GLN 109 HE22 0.04 0.05 -0.03 -0.04 7.69 7.70 1rliA1 MET 110 H -0.34 0.52 -0.11 -0.55 8.47 7.99 1rliA1 MET 110 HA -0.21 0.05 0.46 -0.75 4.52 4.06 1rliA1 MET 110 HB2 -0.50 0.13 0.17 -0.04 2.15 1.90 1rliA1 MET 110 HB3 -0.37 -0.08 -0.00 -0.04 2.03 1.53 1rliA1 MET 110 HG2 -0.97 0.12 0.06 -0.04 2.63 1.80 1rliA1 MET 110 HG3 -1.58 -0.12 -0.04 -0.04 2.56 0.79 1rliA1 MET 110 HE3 -0.64 -0.03 -0.07 -0.04 2.10 1.33 1rliA1 SER 111 H -0.16 0.46 -0.11 -0.55 8.46 8.10 1rliA1 SER 111 HA -0.08 -0.01 0.03 -0.75 4.49 3.67 1rliA1 SER 111 HB2 -0.08 -0.07 0.15 -0.04 3.95 3.91 1rliA1 SER 111 HB3 -0.11 0.12 0.21 -0.04 3.93 4.10 1rliA1 VAL 112 H -0.07 0.29 -0.44 -0.55 8.24 7.47 1rliA1 VAL 112 HA -0.03 0.12 0.80 -0.75 4.13 4.27 1rliA1 VAL 112 HB -0.02 -0.09 0.19 -0.04 2.12 2.16 1rliA1 VAL 112 HG13 -0.03 -0.02 0.00 -0.04 0.97 0.88 1rliA1 VAL 112 HG23 -0.03 0.03 0.01 -0.04 0.95 0.92 1rliA1 LYS 113 H -0.05 0.57 -0.22 -0.55 8.42 8.16 1rliA1 LYS 113 HA 0.02 0.17 0.89 -0.75 4.32 4.66 1rliA1 LYS 113 HB2 -0.05 -0.01 0.07 -0.04 1.87 1.83 1rliA1 LYS 113 HB3 -0.03 -0.04 -0.00 -0.04 1.79 1.67 1rliA1 LYS 113 HG2 -0.00 0.01 0.05 -0.04 1.46 1.47 1rliA1 LYS 113 HG3 -0.06 0.13 0.11 -0.04 1.46 1.60 1rliA1 LYS 113 HD2 -0.07 -0.18 -0.03 -0.04 1.69 1.36 1rliA1 LYS 113 HD3 -0.03 0.08 -0.05 -0.04 1.68 1.63 1rliA1 LYS 113 HE2 -0.09 -0.09 -0.25 -0.04 2.99 2.52 1rliA1 LYS 113 HE3 -0.05 -0.12 -0.14 -0.04 2.99 2.64 1rliA1 GLN 114 H -0.01 0.63 0.45 -0.55 8.47 8.99 1rliA1 GLN 114 HA -0.10 0.16 1.00 -0.75 4.36 4.66 1rliA1 GLN 114 HB2 0.01 -0.03 0.25 -0.04 2.15 2.33 1rliA1 GLN 114 HB3 -0.14 -0.04 0.07 -0.04 2.02 1.87 1rliA1 GLN 114 HG2 -0.01 0.00 0.03 -0.04 2.40 2.37 1rliA1 GLN 114 HG3 0.06 0.08 0.03 -0.04 2.39 2.52 1rliA1 GLN 114 HE21 0.06 -0.03 0.00 -0.04 6.97 6.97 1rliA1 GLN 114 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1rliA1 ALA 115 H -0.27 0.75 0.39 -0.55 8.40 8.73 1rliA1 ALA 115 HA -0.12 0.32 1.15 -0.75 4.34 4.94 1rliA1 ALA 115 HB3 -0.92 -0.02 -0.02 -0.04 1.41 0.41 1rliA1 TYR 116 H 0.15 0.57 0.49 -0.55 8.29 8.96 1rliA1 TYR 116 HA 0.24 0.28 0.95 -0.75 4.56 5.28 1rliA1 TYR 116 HB2 -0.02 -0.08 0.01 -0.04 3.06 2.94 1rliA1 TYR 116 HB3 0.03 -0.02 -0.05 -0.04 2.98 2.91 1rliA1 TYR 116 HD2 -0.05 -0.01 -0.22 -0.04 7.15 6.83 1rliA1 TYR 116 HE2 -0.07 0.08 -0.18 -0.04 6.85 6.64 1rliA1 VAL 117 H 0.40 0.50 0.42 -0.55 8.24 9.01 1rliA1 VAL 117 HA 0.07 0.30 1.16 -0.75 4.13 4.91 1rliA1 VAL 117 HB 0.28 -0.04 0.10 -0.04 2.12 2.42 1rliA1 VAL 117 HG13 -0.15 -0.02 -0.20 -0.04 0.97 0.57 1rliA1 VAL 117 HG23 -0.59 0.00 -0.15 -0.04 0.95 0.17 1rliA1 ILE 118 H 0.05 0.76 0.35 -0.55 8.25 8.86 1rliA1 ILE 118 HA 0.08 0.22 0.93 -0.75 4.18 4.66 1rliA1 ILE 118 HB 0.02 -0.07 0.06 -0.04 1.89 1.87 1rliA1 ILE 118 HG12 0.03 0.06 -0.09 -0.04 1.49 1.45 1rliA1 ILE 118 HG13 0.03 -0.01 -0.44 -0.04 1.21 0.75 1rliA1 ILE 118 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.66 1rliA1 ILE 118 HD13 -0.04 0.01 -0.20 -0.04 0.88 0.60 1rliA1 ALA 119 H 0.08 0.71 0.32 -0.55 8.40 8.97 1rliA1 ALA 119 HA 0.04 0.37 1.07 -0.75 4.34 5.06 1rliA1 ALA 119 HB3 0.09 -0.00 -0.09 -0.04 1.41 1.37 1rliA1 VAL 120 H 0.01 0.39 0.30 -0.55 8.24 8.39 1rliA1 VAL 120 HA 0.02 0.34 1.15 -0.75 4.13 4.89 1rliA1 VAL 120 HB 0.01 -0.13 -0.05 -0.04 2.12 1.91 1rliA1 VAL 120 HG13 0.00 -0.00 -0.38 -0.04 0.97 0.55 1rliA1 VAL 120 HG23 0.02 0.01 -0.35 -0.04 0.95 0.59 1rliA1 GLY 121 H -0.00 0.58 0.40 -0.55 8.43 8.86 1rliA1 GLY 121 HA2 -0.02 0.17 0.79 -0.51 4.01 4.44 1rliA1 GLY 121 HA3 -0.05 0.02 0.37 -0.51 4.01 3.85 1rliA1 GLY 122 H -0.07 0.20 0.21 -0.55 8.43 8.23 1rliA1 GLY 122 HA2 -0.03 0.02 0.66 -0.51 4.01 4.16 1rliA1 GLY 122 HA3 -0.05 0.07 0.30 -0.51 4.01 3.83 1rliA1 ASP 123 H -0.08 0.10 -0.21 -0.55 8.40 7.66 1rliA1 ASP 123 HA -0.02 0.26 0.99 -0.75 4.63 5.11 1rliA1 ASP 123 HB2 -0.15 0.00 -0.04 -0.04 2.71 2.48 1rliA1 ASP 123 HB3 -0.16 -0.03 0.13 -0.04 2.70 2.60 1rliA1 ASN 124 H 0.01 0.23 -0.10 -0.55 8.53 8.12 1rliA1 ASN 124 HA 0.03 0.04 0.26 -0.75 4.76 4.34 1rliA1 ASN 124 HB2 0.03 0.07 0.01 -0.04 2.88 2.95 1rliA1 ASN 124 HB3 0.06 0.08 0.06 -0.04 2.79 2.95 1rliA1 ASN 124 HD21 0.02 0.06 0.02 -0.04 7.03 7.10 1rliA1 ASN 124 HD22 0.03 0.06 0.03 -0.04 7.74 7.82 1rliA1 PRO 125 HA 0.07 0.10 0.23 -0.51 4.44 4.33 1rliA1 PRO 125 HB2 0.04 0.11 -0.15 -0.04 2.28 2.24 1rliA1 PRO 125 HB3 0.01 -0.07 -0.08 -0.04 2.02 1.84 1rliA1 PRO 125 HG2 0.03 -0.03 -0.24 -0.04 2.03 1.75 1rliA1 PRO 125 HG3 0.01 0.27 0.06 -0.04 2.03 2.34 1rliA1 PRO 125 HD2 0.02 0.07 -0.03 -0.04 3.68 3.69 1rliA1 PRO 125 HD3 0.00 -0.04 -0.42 -0.04 3.65 3.15 1rliA1 LYS 126 H 0.04 0.09 -0.32 -0.55 8.42 7.68 1rliA1 LYS 126 HA 0.08 0.11 0.30 -0.75 4.32 4.05 1rliA1 LYS 126 HB2 0.04 -0.04 -0.01 -0.04 1.87 1.82 1rliA1 LYS 126 HB3 0.06 0.09 0.03 -0.04 1.79 1.92 1rliA1 LYS 126 HG2 0.06 0.15 -0.03 -0.04 1.46 1.60 1rliA1 LYS 126 HG3 0.04 -0.15 -0.14 -0.04 1.46 1.17 1rliA1 LYS 126 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1rliA1 LYS 126 HD3 0.04 0.06 0.02 -0.04 1.68 1.75 1rliA1 LYS 126 HE2 0.03 0.33 0.13 -0.04 2.99 3.44 1rliA1 LYS 126 HE3 0.02 -0.13 0.03 -0.04 2.99 2.86 1rliA1 ILE 127 H 0.05 0.17 -0.37 -0.55 8.25 7.55 1rliA1 ILE 127 HA 0.04 0.24 0.89 -0.75 4.18 4.60 1rliA1 ILE 127 HB 0.04 0.02 0.14 -0.04 1.89 2.05 1rliA1 ILE 127 HG12 0.03 -0.15 -0.18 -0.04 1.49 1.15 1rliA1 ILE 127 HG13 0.03 0.01 -0.02 -0.04 1.21 1.18 1rliA1 ILE 127 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 1rliA1 ILE 127 HD13 0.03 0.04 -0.05 -0.04 0.88 0.85 1rliA1 LYS 128 H 0.08 0.63 0.23 -0.55 8.42 8.80 1rliA1 LYS 128 HA 0.03 0.11 0.49 -0.75 4.32 4.20 1rliA1 LYS 128 HB2 0.24 0.13 -0.01 -0.04 1.87 2.19 1rliA1 LYS 128 HB3 0.27 -0.04 0.10 -0.04 1.79 2.08 1rliA1 LYS 128 HG2 -0.00 0.00 0.01 -0.04 1.46 1.43 1rliA1 LYS 128 HG3 0.07 -0.03 0.08 -0.04 1.46 1.54 1rliA1 LYS 128 HD2 0.23 0.15 -0.11 -0.04 1.69 1.91 1rliA1 LYS 128 HD3 0.16 -0.03 -0.02 -0.04 1.68 1.75 1rliA1 LYS 128 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1rliA1 LYS 128 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.93 1rliA1 GLY 129 H 0.09 0.38 -0.42 -0.55 8.43 7.93 1rliA1 GLY 129 HA2 0.13 0.12 0.65 -0.51 4.01 4.39 1rliA1 GLY 129 HA3 0.08 0.04 0.25 -0.51 4.01 3.87 1rliA1 LEU 130 H 0.04 0.39 -0.39 -0.55 8.37 7.86 1rliA1 LEU 130 HA -0.02 0.02 0.36 -0.75 4.35 3.96 1rliA1 LEU 130 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 1rliA1 LEU 130 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 1rliA1 LEU 130 HG 0.04 0.09 0.05 -0.04 1.64 1.78 1rliA1 LEU 130 HD13 0.03 -0.01 0.08 -0.04 0.93 0.99 1rliA1 LEU 130 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1rliA1 PRO 131 HA -0.01 0.06 0.45 -0.51 4.44 4.44 1rliA1 PRO 131 HB2 0.02 0.10 0.05 -0.04 2.28 2.41 1rliA1 PRO 131 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 1rliA1 PRO 131 HG2 -0.02 0.07 0.06 -0.04 2.03 2.09 1rliA1 PRO 131 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 1rliA1 PRO 131 HD2 0.03 0.29 -0.12 -0.04 3.68 3.84 1rliA1 PRO 131 HD3 0.01 0.11 0.04 -0.04 3.65 3.77 1rliA1 LEU 132 H 0.03 0.24 -0.37 -0.55 8.37 7.72 1rliA1 LEU 132 HA -0.08 0.02 0.42 -0.75 4.35 3.95 1rliA1 LEU 132 HB2 0.03 0.15 0.01 -0.04 1.64 1.79 1rliA1 LEU 132 HB3 0.07 0.21 0.04 -0.04 1.64 1.91 1rliA1 LEU 132 HG 0.24 0.02 -0.37 -0.04 1.64 1.49 1rliA1 LEU 132 HD13 -0.26 -0.05 -0.01 -0.04 0.93 0.58 1rliA1 LEU 132 HD23 0.13 -0.01 -0.30 -0.04 0.89 0.67 1rliA1 ILE 133 H 0.01 0.41 -0.18 -0.55 8.25 7.94 1rliA1 ILE 133 HA 0.18 0.01 0.40 -0.75 4.18 4.02 1rliA1 ILE 133 HB -0.15 0.13 0.12 -0.04 1.89 1.95 1rliA1 ILE 133 HG12 -0.06 0.14 -0.06 -0.04 1.49 1.47 1rliA1 ILE 133 HG13 -0.49 -0.01 -0.09 -0.04 1.21 0.58 1rliA1 ILE 133 HG23 -0.48 -0.00 -0.13 -0.04 0.93 0.28 1rliA1 ILE 133 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.68 1rliA1 GLN 134 H -0.03 0.50 -0.21 -0.55 8.47 8.18 1rliA1 GLN 134 HA -0.09 0.04 0.43 -0.75 4.36 3.98 1rliA1 GLN 134 HB2 -0.04 0.13 0.18 -0.04 2.15 2.37 1rliA1 GLN 134 HB3 -0.11 -0.04 0.02 -0.04 2.02 1.86 1rliA1 GLN 134 HG2 -0.06 -0.02 0.01 -0.04 2.40 2.30 1rliA1 GLN 134 HG3 -0.04 0.12 0.03 -0.04 2.39 2.47 1rliA1 GLN 134 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 1rliA1 GLN 134 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 1rliA1 GLN 135 H -0.09 0.50 -0.16 -0.55 8.47 8.18 1rliA1 GLN 135 HA -0.03 0.03 0.45 -0.75 4.36 4.05 1rliA1 GLN 135 HB2 -0.29 0.11 0.18 -0.04 2.15 2.11 1rliA1 GLN 135 HB3 -0.28 -0.06 0.02 -0.04 2.02 1.66 1rliA1 GLN 135 HG2 -0.07 -0.03 0.03 -0.04 2.40 2.28 1rliA1 GLN 135 HG3 -0.07 0.24 0.05 -0.04 2.39 2.57 1rliA1 GLN 135 HE21 -0.08 -0.02 -0.01 -0.04 6.97 6.82 1rliA1 GLN 135 HE22 -0.07 0.00 -0.02 -0.04 7.69 7.57 1rliA1 PHE 136 H -0.15 0.54 -0.16 -0.55 8.34 8.02 1rliA1 PHE 136 HA -0.70 -0.02 0.37 -0.75 4.62 3.52 1rliA1 PHE 136 HB2 -0.27 0.13 0.16 -0.04 3.15 3.12 1rliA1 PHE 136 HB3 -0.85 0.01 -0.07 -0.04 3.06 2.11 1rliA1 PHE 136 HD2 -0.58 0.03 -0.07 -0.04 7.28 6.61 1rliA1 PHE 136 HE2 -0.22 -0.03 -0.09 -0.04 7.38 6.99 1rliA1 PHE 136 HZ -0.04 -0.09 -0.08 -0.04 7.32 7.07 1rliA1 GLU 137 H -0.03 0.54 -0.23 -0.55 8.60 8.33 1rliA1 GLU 137 HA 0.17 0.02 0.39 -0.75 4.29 4.12 1rliA1 GLU 137 HB2 0.25 0.07 0.13 -0.04 2.09 2.49 1rliA1 GLU 137 HB3 -0.15 0.12 0.14 -0.04 1.99 2.06 1rliA1 GLU 137 HG2 0.39 0.00 0.07 -0.04 2.34 2.76 1rliA1 GLU 137 HG3 0.11 -0.03 0.01 -0.04 2.34 2.39 1rliA1 HIS 138 H -0.15 0.46 -0.22 -0.55 8.41 7.96 1rliA1 HIS 138 HA 0.09 0.03 0.44 -0.75 4.63 4.43 1rliA1 HIS 138 HB2 -0.08 0.10 0.18 -0.04 3.26 3.42 1rliA1 HIS 138 HB3 -0.01 -0.05 0.01 -0.04 3.20 3.11 1rliA1 HIS 138 HD2 -0.05 -0.06 -0.07 -0.04 6.97 6.75 1rliA1 HIS 138 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.64 1rliA1 ILE 139 H -0.15 0.60 -0.06 -0.55 8.25 8.08 1rliA1 ILE 139 HA -0.01 -0.00 0.40 -0.75 4.18 3.82 1rliA1 ILE 139 HB -0.59 0.09 0.19 -0.04 1.89 1.54 1rliA1 ILE 139 HG12 -0.24 -0.04 -0.00 -0.04 1.49 1.17 1rliA1 ILE 139 HG13 -0.26 0.15 0.04 -0.04 1.21 1.11 1rliA1 ILE 139 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.59 1rliA1 ILE 139 HD13 -0.54 -0.04 -0.10 -0.04 0.88 0.16 1rliA1 PHE 140 H -0.34 0.74 -0.05 -0.55 8.34 8.14 1rliA1 PHE 140 HA 0.09 -0.00 0.37 -0.75 4.62 4.33 1rliA1 PHE 140 HB2 -0.04 0.04 0.09 -0.04 3.15 3.20 1rliA1 PHE 140 HB3 0.02 0.12 -0.11 -0.04 3.06 3.05 1rliA1 PHE 140 HD2 -0.57 -0.01 -0.15 -0.04 7.28 6.51 1rliA1 PHE 140 HE2 -0.80 -0.05 -0.14 -0.04 7.38 6.35 1rliA1 PHE 140 HZ -0.82 -0.06 -0.07 -0.04 7.32 6.33 1rliA1 HIS 141 H 0.30 0.58 -0.13 -0.55 8.41 8.61 1rliA1 HIS 141 HA 0.14 0.08 0.38 -0.75 4.63 4.46 1rliA1 HIS 141 HB2 0.16 0.06 0.15 -0.04 3.26 3.59 1rliA1 HIS 141 HB3 0.19 0.03 0.14 -0.04 3.20 3.52 1rliA1 HIS 141 HD2 0.12 -0.01 -0.13 -0.04 6.97 6.91 1rliA1 HIS 141 HE1 0.05 -0.03 0.00 -0.04 7.75 7.73 1rliA1 PHE 142 H 0.34 0.54 -0.24 -0.55 8.34 8.42 1rliA1 PHE 142 HA 0.03 -0.02 0.43 -0.75 4.62 4.30 1rliA1 PHE 142 HB2 0.07 -0.03 0.13 -0.04 3.15 3.29 1rliA1 PHE 142 HB3 0.08 0.17 0.17 -0.04 3.06 3.44 1rliA1 PHE 142 HD2 0.07 0.02 -0.09 -0.04 7.28 7.23 1rliA1 PHE 142 HE2 0.06 -0.03 -0.03 -0.04 7.38 7.33 1rliA1 PHE 142 HZ 0.04 -0.03 -0.01 -0.04 7.32 7.28 1rliA1 MET 143 H 0.22 0.36 -0.26 -0.55 8.47 8.24 1rliA1 MET 143 HA -0.09 0.04 0.59 -0.75 4.52 4.31 1rliA1 MET 143 HB2 0.17 0.06 0.09 -0.04 2.15 2.43 1rliA1 MET 143 HB3 -0.04 -0.03 0.06 -0.04 2.03 1.98 1rliA1 MET 143 HG2 0.45 0.11 0.01 -0.04 2.63 3.16 1rliA1 MET 143 HG3 0.33 -0.07 -0.04 -0.04 2.56 2.74 1rliA1 MET 143 HE3 -0.54 -0.02 -0.04 -0.04 2.10 1.46 1rliA1 GLY 144 H -0.06 0.29 -0.42 -0.55 8.43 7.69 1rliA1 GLY 144 HA2 -0.13 -0.01 0.31 -0.51 4.01 3.66 1rliA1 GLY 144 HA3 -0.11 0.01 0.55 -0.51 4.01 3.96 1rliA1 MET 145 H 0.06 0.29 -0.16 -0.55 8.47 8.11 1rliA1 MET 145 HA -0.03 0.36 0.61 -0.75 4.52 4.71 1rliA1 MET 145 HB2 0.07 -0.20 -0.03 -0.04 2.15 1.95 1rliA1 MET 145 HB3 -0.09 0.08 -0.06 -0.04 2.03 1.92 1rliA1 MET 145 HG2 -0.06 0.39 -0.33 -0.04 2.63 2.59 1rliA1 MET 145 HG3 0.02 -0.08 -0.28 -0.04 2.56 2.18 1rliA1 MET 145 HE3 0.63 -0.03 -0.07 -0.04 2.10 2.60 1rliA1 SER 146 H -0.03 0.44 0.26 -0.55 8.46 8.59 1rliA1 SER 146 HA 0.06 0.02 0.55 -0.75 4.49 4.37 1rliA1 SER 146 HB2 0.00 0.07 0.12 -0.04 3.95 4.09 1rliA1 SER 146 HB3 -0.04 0.04 0.23 -0.04 3.93 4.12 1rliA1 PHE 147 H 0.21 0.17 0.13 -0.55 8.34 8.31 1rliA1 PHE 147 HA -0.22 0.13 0.68 -0.75 4.62 4.46 1rliA1 PHE 147 HB2 0.25 0.05 0.07 -0.04 3.15 3.48 1rliA1 PHE 147 HB3 0.11 -0.02 0.21 -0.04 3.06 3.32 1rliA1 PHE 147 HD2 0.05 0.13 -0.03 -0.04 7.28 7.38 1rliA1 PHE 147 HE2 0.11 0.04 -0.07 -0.04 7.38 7.41 1rliA1 PHE 147 HZ 0.07 -0.09 -0.09 -0.04 7.32 7.16 1rliA1 LYS 148 H -0.27 0.57 0.29 -0.55 8.42 8.45 1rliA1 LYS 148 HA -0.15 0.06 0.43 -0.75 4.32 3.90 1rliA1 LYS 148 HB2 -1.39 0.06 0.02 -0.04 1.87 0.52 1rliA1 LYS 148 HB3 -0.25 0.01 0.05 -0.04 1.79 1.55 1rliA1 LYS 148 HG2 -0.24 0.07 -0.02 -0.04 1.46 1.24 1rliA1 LYS 148 HG3 -0.19 0.00 0.01 -0.04 1.46 1.24 1rliA1 LYS 148 HD2 -0.07 -0.03 -0.13 -0.04 1.69 1.42 1rliA1 LYS 148 HD3 -0.04 0.00 -0.04 -0.04 1.68 1.56 1rliA1 LYS 148 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1rliA1 LYS 148 HE3 -0.01 0.03 0.05 -0.04 2.99 3.01 1rliA1 GLY 149 H -0.17 0.24 0.07 -0.55 8.43 8.01 1rliA1 GLY 149 HA2 -0.23 0.02 0.38 -0.51 4.01 3.67 1rliA1 GLY 149 HA3 0.07 0.17 0.47 -0.51 4.01 4.20 1rliA1 TYR 150 H -0.42 0.31 0.24 -0.55 8.29 7.87 1rliA1 TYR 150 HA 0.14 0.24 0.83 -0.75 4.56 5.01 1rliA1 TYR 150 HB2 0.14 -0.03 0.05 -0.04 3.06 3.18 1rliA1 TYR 150 HB3 0.21 0.03 -0.11 -0.04 2.98 3.08 1rliA1 TYR 150 HD2 -0.25 -0.02 -0.31 -0.04 7.15 6.53 1rliA1 TYR 150 HE2 -0.08 0.01 -0.06 -0.04 6.85 6.68 1rliA1 VAL 151 H 0.21 0.59 0.33 -0.55 8.24 8.82 1rliA1 VAL 151 HA 0.06 0.17 0.84 -0.75 4.13 4.43 1rliA1 VAL 151 HB 0.05 -0.08 0.07 -0.04 2.12 2.12 1rliA1 VAL 151 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 1rliA1 VAL 151 HG23 -0.01 0.03 -0.31 -0.04 0.95 0.61 1rliA1 LEU 152 H 0.14 0.24 0.11 -0.55 8.37 8.31 1rliA1 LEU 152 HA 0.10 0.30 0.91 -0.75 4.35 4.91 1rliA1 LEU 152 HB2 0.13 -0.02 0.08 -0.04 1.64 1.79 1rliA1 LEU 152 HB3 0.09 -0.08 -0.26 -0.04 1.64 1.34 1rliA1 LEU 152 HG 0.22 -0.04 -0.26 -0.04 1.64 1.52 1rliA1 LEU 152 HD13 0.10 0.04 -0.12 -0.04 0.93 0.91 1rliA1 LEU 152 HD23 0.08 0.02 -0.11 -0.04 0.89 0.85 1rliA1 GLY 153 H 0.04 0.68 0.35 -0.55 8.43 8.95 1rliA1 GLY 153 HA2 0.02 0.15 0.95 -0.51 4.01 4.62 1rliA1 GLY 153 HA3 0.02 0.03 0.23 -0.51 4.01 3.78 1rliA1 GLU 154 H -0.00 0.18 0.19 -0.55 8.60 8.42 1rliA1 GLU 154 HA 0.00 0.28 0.97 -0.75 4.29 4.79 1rliA1 GLU 154 HB2 -0.01 0.02 0.13 -0.04 2.09 2.18 1rliA1 GLU 154 HB3 -0.00 0.02 0.03 -0.04 1.99 1.99 1rliA1 GLU 154 HG2 0.01 -0.07 -0.06 -0.04 2.34 2.18 1rliA1 GLU 154 HG3 0.01 -0.03 -0.05 -0.04 2.34 2.23 1rliA1 GLY 155 H -0.01 0.69 0.08 -0.55 8.43 8.65 1rliA1 GLY 155 HA2 -0.01 0.03 0.39 -0.51 4.01 3.91 1rliA1 GLY 155 HA3 -0.01 -0.05 0.13 -0.51 4.01 3.57 1rliA1 ASN 156 H -0.01 0.11 0.13 -0.55 8.53 8.21 1rliA1 ASN 156 HA -0.02 0.12 0.83 -0.75 4.76 4.93 1rliA1 ASN 156 HB2 -0.02 0.02 0.12 -0.04 2.88 2.96 1rliA1 ASN 156 HB3 -0.02 -0.01 0.16 -0.04 2.79 2.88 1rliA1 ASN 156 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.99 1rliA1 ASN 156 HD22 -0.02 -0.00 -0.03 -0.04 7.74 7.65 1rliA1 ARG 157 H -0.01 0.03 0.17 -0.55 8.46 8.10 1rliA1 ARG 157 HA -0.00 0.27 0.92 -0.75 4.34 4.77 1rliA1 ARG 157 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.90 1rliA1 ARG 157 HB3 -0.00 0.12 0.12 -0.04 1.80 1.99 1rliA1 ARG 157 HG2 -0.01 -0.12 -0.18 -0.04 1.67 1.32 1rliA1 ARG 157 HG3 -0.01 0.05 -0.00 -0.04 1.67 1.67 1rliA1 ARG 157 HD2 -0.01 0.02 0.04 -0.04 3.22 3.24 1rliA1 ARG 157 HD3 -0.01 0.12 0.09 -0.04 3.22 3.38 1rliA1 PRO 158 HA 0.00 -0.17 0.45 -0.51 4.44 4.22 1rliA1 PRO 158 HB2 0.00 0.09 0.09 -0.04 2.28 2.42 1rliA1 PRO 158 HB3 0.00 0.09 0.11 -0.04 2.02 2.18 1rliA1 PRO 158 HG2 0.00 0.12 0.10 -0.04 2.03 2.21 1rliA1 PRO 158 HG3 0.01 -0.03 0.10 -0.04 2.03 2.07 1rliA1 PRO 158 HD2 -0.00 0.16 0.21 -0.04 3.68 4.01 1rliA1 PRO 158 HD3 0.00 0.17 0.24 -0.04 3.65 4.02 1rliA1 GLY 159 H 0.00 0.04 0.16 -0.55 8.43 8.08 1rliA1 GLY 159 HA2 -0.00 0.05 0.38 -0.51 4.01 3.92 1rliA1 GLY 159 HA3 -0.00 0.25 0.55 -0.51 4.01 4.30 1rliA1 ASP 160 H -0.01 0.60 -0.33 -0.55 8.40 8.12 1rliA1 ASP 160 HA -0.02 0.13 0.39 -0.75 4.63 4.38 1rliA1 ASP 160 HB2 -0.01 -0.01 0.18 -0.04 2.71 2.83 1rliA1 ASP 160 HB3 -0.02 0.03 0.08 -0.04 2.70 2.75 1rliA1 ILE 161 H -0.01 -0.02 -0.32 -0.55 8.25 7.35 1rliA1 ILE 161 HA -0.03 0.30 0.44 -0.75 4.18 4.14 1rliA1 ILE 161 HB -0.01 -0.12 -0.01 -0.04 1.89 1.71 1rliA1 ILE 161 HG12 -0.00 0.06 -0.09 -0.04 1.49 1.42 1rliA1 ILE 161 HG13 -0.02 0.05 -0.02 -0.04 1.21 1.18 1rliA1 ILE 161 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.77 1rliA1 ILE 161 HD13 -0.01 0.03 -0.09 -0.04 0.88 0.77 1rliA1 LEU 162 H -0.03 0.40 -0.35 -0.55 8.37 7.84 1rliA1 LEU 162 HA -0.05 0.09 0.35 -0.75 4.35 3.99 1rliA1 LEU 162 HB2 -0.02 0.14 0.07 -0.04 1.64 1.80 1rliA1 LEU 162 HB3 -0.01 0.02 0.06 -0.04 1.64 1.67 1rliA1 LEU 162 HG 0.00 0.03 0.02 -0.04 1.64 1.65 1rliA1 LEU 162 HD13 0.01 0.01 -0.05 -0.04 0.93 0.85 1rliA1 LEU 162 HD23 -0.01 -0.03 -0.00 -0.04 0.89 0.82 1rliA1 ARG 163 H -0.09 0.43 -0.41 -0.55 8.46 7.84 1rliA1 ARG 163 HA -0.27 0.15 0.67 -0.75 4.34 4.13 1rliA1 ARG 163 HB2 -0.08 0.06 0.06 -0.04 1.90 1.91 1rliA1 ARG 163 HB3 -0.07 -0.04 0.14 -0.04 1.80 1.78 1rliA1 ARG 163 HG2 -0.04 0.02 0.07 -0.04 1.67 1.68 1rliA1 ARG 163 HG3 -0.03 -0.05 0.06 -0.04 1.67 1.61 1rliA1 ARG 163 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1rliA1 ARG 163 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 1rliA1 ASP 164 H -0.15 0.46 -0.23 -0.55 8.40 7.93 1rliA1 ASP 164 HA -0.10 0.08 0.69 -0.75 4.63 4.56 1rliA1 ASP 164 HB2 -0.05 0.13 0.25 -0.04 2.71 2.99 1rliA1 ASP 164 HB3 -0.05 0.12 0.34 -0.04 2.70 3.07 1rliA1 HIS 165 H -0.24 0.42 0.04 -0.55 8.41 8.09 1rliA1 HIS 165 HA 0.00 0.11 0.34 -0.75 4.63 4.32 1rliA1 HIS 165 HB2 0.00 -0.02 0.10 -0.04 3.26 3.31 1rliA1 HIS 165 HB3 0.00 0.03 0.04 -0.04 3.20 3.23 1rliA1 HIS 165 HD2 0.00 -0.02 0.09 -0.04 6.97 7.00 1rliA1 HIS 165 HE1 0.00 0.02 0.04 -0.04 7.75 7.77 1rliA1 GLN 166 H 0.05 0.08 -0.12 -0.55 8.47 7.94 1rliA1 GLN 166 HA 0.04 0.13 0.44 -0.75 4.36 4.22 1rliA1 GLN 166 HB2 0.03 0.03 0.12 -0.04 2.15 2.29 1rliA1 GLN 166 HB3 0.02 -0.08 0.12 -0.04 2.02 2.04 1rliA1 GLN 166 HG2 0.01 0.02 -0.18 -0.04 2.40 2.22 1rliA1 GLN 166 HG3 0.01 0.04 0.05 -0.04 2.39 2.46 1rliA1 GLN 166 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1rliA1 GLN 166 HE22 0.01 0.04 0.01 -0.04 7.69 7.70 1rliA1 ALA 167 H 0.01 0.06 -0.19 -0.55 8.40 7.73 1rliA1 ALA 167 HA 0.01 0.10 0.37 -0.75 4.34 4.06 1rliA1 ALA 167 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1rliA1 LEU 168 H 0.01 0.45 -0.13 -0.55 8.37 8.16 1rliA1 LEU 168 HA 0.01 0.02 0.36 -0.75 4.35 3.98 1rliA1 LEU 168 HB2 0.06 0.05 0.09 -0.04 1.64 1.80 1rliA1 LEU 168 HB3 0.04 0.01 -0.03 -0.04 1.64 1.61 1rliA1 LEU 168 HG -0.03 0.16 -0.03 -0.04 1.64 1.70 1rliA1 LEU 168 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 1rliA1 LEU 168 HD23 0.00 -0.04 -0.13 -0.04 0.89 0.68 1rliA1 SER 169 H 0.03 0.48 -0.19 -0.55 8.46 8.24 1rliA1 SER 169 HA 0.02 0.05 0.44 -0.75 4.49 4.25 1rliA1 SER 169 HB2 0.03 -0.01 0.12 -0.04 3.95 4.04 1rliA1 SER 169 HB3 0.02 0.08 0.20 -0.04 3.93 4.19 1rliA1 ALA 170 H 0.00 0.50 -0.06 -0.55 8.40 8.29 1rliA1 ALA 170 HA -0.02 0.06 0.35 -0.75 4.34 3.97 1rliA1 ALA 170 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 1rliA1 ALA 171 H -0.01 0.53 -0.24 -0.55 8.40 8.14 1rliA1 ALA 171 HA -0.05 0.02 0.39 -0.75 4.34 3.95 1rliA1 ALA 171 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.37 1rliA1 SER 172 H -0.01 0.42 -0.25 -0.55 8.46 8.08 1rliA1 SER 172 HA -0.00 0.21 0.31 -0.75 4.49 4.26 1rliA1 SER 172 HB2 0.01 0.05 0.18 -0.04 3.95 4.15 1rliA1 SER 172 HB3 0.01 0.09 0.17 -0.04 3.93 4.15 1rliA1 ARG 173 H -0.02 0.38 -0.28 -0.55 8.46 7.98 1rliA1 ARG 173 HA 0.00 0.12 0.72 -0.75 4.34 4.42 1rliA1 ARG 173 HB2 -0.02 0.03 0.03 -0.04 1.90 1.91 1rliA1 ARG 173 HB3 -0.01 0.01 0.12 -0.04 1.80 1.89 1rliA1 ARG 173 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.56 1rliA1 ARG 173 HG3 -0.00 -0.08 -0.02 -0.04 1.67 1.52 1rliA1 ARG 173 HD2 0.00 -0.08 -0.01 -0.04 3.22 3.09 1rliA1 ARG 173 HD3 0.01 0.07 0.04 -0.04 3.22 3.29 1rliA1 LEU 174 H -0.07 0.32 -0.36 -0.55 8.37 7.70 1rliA1 LEU 174 HA -0.08 -0.00 0.31 -0.75 4.35 3.82 1rliA1 LEU 174 HB2 -0.12 0.04 0.17 -0.04 1.64 1.69 1rliA1 LEU 174 HB3 -0.26 0.02 0.05 -0.04 1.64 1.41 1rliA1 LEU 174 HG -0.52 0.02 -0.23 -0.04 1.64 0.87 1rliA1 LEU 174 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.74 1rliA1 LEU 174 HD23 -0.11 -0.04 -0.17 -0.04 0.89 0.52 1rliA1 LEU 175 H -0.20 0.20 -0.21 -0.55 8.37 7.62 1rliA1 LEU 175 HA -0.24 0.18 0.77 -0.75 4.35 4.30 1rliA1 LEU 175 HB2 -0.49 0.10 -0.01 -0.04 1.64 1.19 1rliA1 LEU 175 HB3 -0.38 -0.05 0.08 -0.04 1.64 1.24 1rliA1 LEU 175 HG -0.57 -0.04 -0.14 -0.04 1.64 0.86 1rliA1 LEU 175 HD13 -0.94 0.03 -0.12 -0.04 0.93 -0.14 1rliA1 LEU 175 HD23 -0.89 0.01 -0.20 -0.04 0.89 -0.24 1rliA1 LYS 176 H -0.01 0.33 -0.29 -0.55 8.42 7.90 1rliA1 LYS 176 HA 0.11 0.03 0.65 -0.75 4.32 4.35 1rliA1 LYS 176 HB2 0.02 0.09 0.15 -0.04 1.87 2.10 1rliA1 LYS 176 HB3 0.04 -0.11 0.10 -0.04 1.79 1.77 1rliA1 LYS 176 HG2 0.04 0.05 0.14 -0.04 1.46 1.65 1rliA1 LYS 176 HG3 0.05 -0.03 0.05 -0.04 1.46 1.48 1rliA1 LYS 176 HD2 0.11 -0.08 -0.01 -0.04 1.69 1.66 1rliA1 LYS 176 HD3 0.26 -0.04 -0.22 -0.04 1.68 1.65 1rliA1 LYS 176 HE2 0.07 -0.10 -0.00 -0.04 2.99 2.91 1rliA1 LYS 176 HE3 0.18 -0.00 -0.03 -0.04 2.99 3.09 1rliA1 ARG 177 H 0.05 0.07 0.18 -0.55 8.46 8.21 1rliA1 ARG 177 HA 0.03 0.25 0.89 -0.75 4.34 4.75 1rliA1 ARG 177 HB2 0.04 -0.04 0.07 -0.04 1.90 1.94 1rliA1 ARG 177 HB3 0.03 -0.05 0.17 -0.04 1.80 1.91 1rliA1 ARG 177 HG2 0.05 0.05 -0.09 -0.04 1.67 1.64 1rliA1 ARG 177 HG3 0.07 0.11 -0.37 -0.04 1.67 1.44 1rliA1 ARG 177 HD2 0.08 0.04 -0.04 -0.04 3.22 3.26 1rliA1 ARG 177 HD3 0.07 -0.03 -0.01 -0.04 3.22 3.20 1rliA1 SER 178 H 0.02 0.14 0.04 -0.55 8.46 8.11 1rliA1 SER 178 HA 0.01 0.16 0.75 -0.75 4.49 4.65 1rliA1 SER 178 HB2 0.00 -0.07 0.08 -0.04 3.95 3.92 1rliA1 SER 178 HB3 0.01 0.03 -0.05 -0.04 3.93 3.87 1rliA1 ASP 179 H 0.00 0.08 0.03 -0.55 8.40 7.96 1rliA1 ASP 179 HA 0.01 0.30 1.04 -0.75 4.63 5.21 1rliA1 ASP 179 HB2 0.00 -0.07 0.15 -0.04 2.71 2.75 1rliA1 ASP 179 HB3 0.00 -0.00 0.02 -0.04 2.70 2.67 1rliA1 ALA 180 H 0.00 0.23 0.05 -0.55 8.40 8.14 1rliA1 ALA 180 HA -0.00 0.21 0.44 -0.75 4.34 4.24 1rliA1 ALA 180 HB3 -0.00 0.04 -0.06 -0.04 1.41 1.35