============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 3 1.000 30.674 4.152 -29.890 -99.200 -91.000 PHE 14 1.000 26.393 -14.041 -43.412 -99.200 -91.000 PHE 21 1.000 36.439 -15.026 -41.688 -99.200 -91.000 TRP 30 1.040 34.961 2.816 -47.219 -99.200 -91.000 TRP6 30 1.020 32.639 2.554 -46.793 -99.200 -91.000 HIS 31 0.900 32.552 1.155 -41.790 -99.200 -91.000 PHE 62 1.000 39.395 -11.122 -40.644 -99.200 -91.000 TRP 91 1.040 35.614 -16.761 -27.363 -99.200 -91.000 TRP6 91 1.020 35.021 -15.211 -29.104 -99.200 -91.000 TYR 106 0.840 16.496 -12.774 -28.443 -99.200 -91.000 TYR 107 0.840 10.274 -17.640 -28.344 -99.200 -91.000 HIS 118 0.900 19.856 -11.626 -19.528 -99.200 -91.000 PHE 119 1.000 20.531 -6.623 -19.597 -99.200 -91.000 TYR 133 0.840 19.990 -3.623 -29.790 -99.200 -91.000 TYR 184 0.840 27.254 4.735 -27.158 -99.200 -91.000 HIS 215 0.900 33.698 11.340 -37.255 -99.200 -91.000 TYR 221 0.840 23.179 18.285 -31.149 -99.200 -91.000 PHE 244 1.000 16.519 0.933 -40.226 -99.200 -91.000 TYR 288 0.840 22.909 11.320 -48.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3irdA1 SER 2 HA -0.01 -0.09 0.14 -0.75 4.49 3.78 3irdA1 SER 2 HB2 -0.01 -0.01 -0.16 -0.04 3.95 3.73 3irdA1 SER 2 HB3 -0.03 0.02 -0.35 -0.04 3.93 3.52 3irdA1 ILE 3 H 0.08 0.03 -0.01 -0.55 8.25 7.80 3irdA1 ILE 3 HA 0.10 0.14 0.42 -0.75 4.18 4.08 3irdA1 ILE 3 HB 0.21 -0.10 -0.06 -0.04 1.89 1.90 3irdA1 ILE 3 HG12 0.08 0.15 -0.01 -0.04 1.49 1.67 3irdA1 ILE 3 HG13 0.09 -0.01 -0.03 -0.04 1.21 1.23 3irdA1 ILE 3 HG23 0.18 0.00 -0.27 -0.04 0.93 0.79 3irdA1 ILE 3 HD13 0.11 -0.05 -0.22 -0.04 0.88 0.67 3irdA1 PHE 4 H 0.04 0.18 -0.16 -0.55 8.34 7.85 3irdA1 PHE 4 HA 0.05 0.17 0.23 -0.75 4.62 4.32 3irdA1 PHE 4 HB2 0.02 0.13 -0.07 -0.04 3.15 3.20 3irdA1 PHE 4 HB3 0.00 0.09 -0.25 -0.04 3.06 2.87 3irdA1 PHE 4 HD2 -0.02 0.09 -0.61 -0.04 7.28 6.70 3irdA1 PHE 4 HE2 -0.33 0.03 -0.48 -0.04 7.38 6.56 3irdA1 PHE 4 HZ -0.51 -0.09 -0.34 -0.04 7.32 6.35 3irdA1 LYS 5 H 0.19 0.24 0.08 -0.55 8.42 8.37 3irdA1 LYS 5 HA -0.09 0.21 0.72 -0.75 4.32 4.41 3irdA1 LYS 5 HB2 0.06 -0.03 0.02 -0.04 1.87 1.89 3irdA1 LYS 5 HB3 0.01 0.05 0.13 -0.04 1.79 1.94 3irdA1 LYS 5 HG2 -0.06 0.06 -0.18 -0.04 1.46 1.24 3irdA1 LYS 5 HG3 0.01 0.02 -0.12 -0.04 1.46 1.32 3irdA1 LYS 5 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.64 3irdA1 LYS 5 HD3 -0.06 -0.00 0.06 -0.04 1.68 1.63 3irdA1 LYS 5 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3irdA1 LYS 5 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.92 3irdA1 GLY 6 H 0.08 0.59 0.34 -0.55 8.43 8.90 3irdA1 GLY 6 HA2 0.11 -0.04 0.35 -0.51 4.01 3.92 3irdA1 GLY 6 HA3 0.18 0.14 0.72 -0.51 4.01 4.54 3irdA1 SER 7 H 0.22 0.26 0.20 -0.55 8.46 8.60 3irdA1 SER 7 HA 0.15 0.08 0.51 -0.75 4.49 4.48 3irdA1 SER 7 HB2 0.10 0.04 -0.34 -0.04 3.95 3.70 3irdA1 SER 7 HB3 0.13 0.07 0.17 -0.04 3.93 4.26 3irdA1 GLY 8 H 0.08 0.75 0.34 -0.55 8.43 9.05 3irdA1 GLY 8 HA2 -0.44 0.35 0.95 -0.51 4.01 4.36 3irdA1 GLY 8 HA3 -0.62 0.00 0.19 -0.51 4.01 3.08 3irdA1 VAL 9 H -0.27 0.62 0.22 -0.55 8.24 8.26 3irdA1 VAL 9 HA -0.12 -0.03 0.42 -0.75 4.13 3.65 3irdA1 VAL 9 HB -0.31 0.00 -0.08 -0.04 2.12 1.69 3irdA1 VAL 9 HG13 -0.64 0.05 0.03 -0.04 0.97 0.37 3irdA1 VAL 9 HG23 -0.18 -0.01 -0.42 -0.04 0.95 0.30 3irdA1 ALA 10 H -0.07 0.58 0.19 -0.55 8.40 8.56 3irdA1 ALA 10 HA -0.09 0.16 0.70 -0.75 4.34 4.36 3irdA1 ALA 10 HB3 -0.04 -0.06 -0.09 -0.04 1.41 1.18 3irdA1 ILE 11 H -0.08 0.55 0.08 -0.55 8.25 8.25 3irdA1 ILE 11 HA -0.02 -0.01 0.29 -0.75 4.18 3.68 3irdA1 ILE 11 HB -0.11 -0.01 0.01 -0.04 1.89 1.73 3irdA1 ILE 11 HG12 0.03 0.22 -0.00 -0.04 1.49 1.70 3irdA1 ILE 11 HG13 0.09 -0.06 0.01 -0.04 1.21 1.21 3irdA1 ILE 11 HG23 -0.02 0.07 0.00 -0.04 0.93 0.94 3irdA1 ILE 11 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.86 3irdA1 ILE 12 H -0.00 0.07 0.10 -0.55 8.25 7.87 3irdA1 ILE 12 HA -0.07 0.19 0.39 -0.75 4.18 3.93 3irdA1 ILE 12 HB -0.13 0.08 -0.04 -0.04 1.89 1.76 3irdA1 ILE 12 HG12 0.00 0.00 -0.01 -0.04 1.49 1.44 3irdA1 ILE 12 HG13 -0.05 -0.03 -0.17 -0.04 1.21 0.92 3irdA1 ILE 12 HG23 -0.04 0.00 -0.01 -0.04 0.93 0.85 3irdA1 ILE 12 HD13 -0.09 0.01 -0.22 -0.04 0.88 0.54 3irdA1 THR 13 H -0.27 0.19 0.08 -0.55 8.28 7.74 3irdA1 THR 13 HA -0.23 0.23 0.88 -0.75 4.39 4.52 3irdA1 THR 13 HB -0.73 0.02 0.04 -0.04 4.32 3.61 3irdA1 THR 13 HG23 -0.26 -0.00 -0.16 -0.04 1.22 0.75 3irdA1 PRO 14 HA -0.29 0.29 0.66 -0.51 4.44 4.60 3irdA1 PRO 14 HB2 -0.14 -0.04 0.03 -0.04 2.28 2.09 3irdA1 PRO 14 HB3 -0.13 0.06 0.05 -0.04 2.02 1.96 3irdA1 PRO 14 HG2 -0.18 0.04 0.13 -0.04 2.03 1.98 3irdA1 PRO 14 HG3 -0.10 0.05 -0.11 -0.04 2.03 1.84 3irdA1 PRO 14 HD2 -0.21 0.05 0.14 -0.04 3.68 3.62 3irdA1 PRO 14 HD3 -0.14 0.26 -0.12 -0.04 3.65 3.60 3irdA1 PHE 15 H -0.16 0.36 0.24 -0.55 8.34 8.21 3irdA1 PHE 15 HA -0.12 0.05 0.97 -0.75 4.62 4.77 3irdA1 PHE 15 HB2 -0.05 0.08 0.14 -0.04 3.15 3.26 3irdA1 PHE 15 HB3 -0.06 0.18 0.07 -0.04 3.06 3.21 3irdA1 PHE 15 HD2 -0.08 0.07 -0.06 -0.04 7.28 7.17 3irdA1 PHE 15 HE2 -0.05 -0.11 -0.09 -0.04 7.38 7.08 3irdA1 PHE 15 HZ -0.04 0.07 -0.10 -0.04 7.32 7.22 3irdA1 THR 16 H 0.05 0.17 -0.03 -0.55 8.28 7.92 3irdA1 THR 16 HA 0.01 0.18 0.72 -0.75 4.39 4.55 3irdA1 THR 16 HB 0.00 -0.02 0.11 -0.04 4.32 4.38 3irdA1 THR 16 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.03 3irdA1 ASN 17 H 0.00 0.14 0.08 -0.55 8.53 8.20 3irdA1 ASN 17 HA -0.01 0.18 0.45 -0.75 4.76 4.62 3irdA1 ASN 17 HB2 -0.01 0.05 0.13 -0.04 2.88 3.00 3irdA1 ASN 17 HB3 -0.00 0.00 0.10 -0.04 2.79 2.84 3irdA1 ASN 17 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 3irdA1 ASN 17 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 3irdA1 THR 18 H -0.01 -0.15 -0.42 -0.55 8.28 7.15 3irdA1 THR 18 HA -0.04 0.30 0.98 -0.75 4.39 4.88 3irdA1 THR 18 HB -0.01 0.02 0.08 -0.04 4.32 4.36 3irdA1 THR 18 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.03 3irdA1 GLY 19 H -0.01 -0.06 -0.12 -0.55 8.43 7.70 3irdA1 GLY 19 HA2 -0.05 0.16 0.52 -0.51 4.01 4.13 3irdA1 GLY 19 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 3irdA1 VAL 20 H -0.02 0.17 0.17 -0.55 8.24 8.00 3irdA1 VAL 20 HA 0.00 0.31 0.88 -0.75 4.13 4.57 3irdA1 VAL 20 HB -0.64 -0.05 0.10 -0.04 2.12 1.48 3irdA1 VAL 20 HG13 -0.98 0.02 -0.25 -0.04 0.97 -0.28 3irdA1 VAL 20 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 3irdA1 ASP 21 H -0.21 1.07 0.27 -0.55 8.40 8.97 3irdA1 ASP 21 HA -0.11 0.05 0.71 -0.75 4.63 4.54 3irdA1 ASP 21 HB2 -0.07 0.02 -0.29 -0.04 2.71 2.33 3irdA1 ASP 21 HB3 -0.13 0.08 0.07 -0.04 2.70 2.68 3irdA1 PHE 22 H -0.08 0.30 0.15 -0.55 8.34 8.15 3irdA1 PHE 22 HA -0.43 0.10 0.22 -0.75 4.62 3.76 3irdA1 PHE 22 HB2 -0.24 -0.02 0.14 -0.04 3.15 2.99 3irdA1 PHE 22 HB3 -0.80 0.07 0.01 -0.04 3.06 2.30 3irdA1 PHE 22 HD2 -0.96 0.02 0.04 -0.04 7.28 6.34 3irdA1 PHE 22 HE2 -0.11 0.02 -0.10 -0.04 7.38 7.15 3irdA1 PHE 22 HZ -0.05 -0.03 -0.08 -0.04 7.32 7.12 3irdA1 ASP 23 H 0.06 0.07 -0.06 -0.55 8.40 7.92 3irdA1 ASP 23 HA 0.15 0.12 0.42 -0.75 4.63 4.57 3irdA1 ASP 23 HB2 0.04 -0.05 0.08 -0.04 2.71 2.73 3irdA1 ASP 23 HB3 0.05 0.08 -0.03 -0.04 2.70 2.76 3irdA1 LYS 24 H -0.02 0.05 -0.28 -0.55 8.42 7.62 3irdA1 LYS 24 HA -0.01 0.09 0.43 -0.75 4.32 4.08 3irdA1 LYS 24 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.87 3irdA1 LYS 24 HB3 -0.07 0.07 0.11 -0.04 1.79 1.87 3irdA1 LYS 24 HG2 -0.07 0.06 -0.01 -0.04 1.46 1.40 3irdA1 LYS 24 HG3 -0.05 -0.05 -0.19 -0.04 1.46 1.13 3irdA1 LYS 24 HD2 -0.09 0.06 -0.03 -0.04 1.69 1.59 3irdA1 LYS 24 HD3 -0.05 -0.13 0.11 -0.04 1.68 1.56 3irdA1 LYS 24 HE2 -0.04 -0.18 0.04 -0.04 2.99 2.77 3irdA1 LYS 24 HE3 -0.06 0.33 0.09 -0.04 2.99 3.30 3irdA1 LEU 25 H -0.04 0.45 -0.15 -0.55 8.37 8.08 3irdA1 LEU 25 HA 0.05 0.02 0.37 -0.75 4.35 4.03 3irdA1 LEU 25 HB2 -0.11 0.02 0.10 -0.04 1.64 1.61 3irdA1 LEU 25 HB3 0.01 0.09 0.17 -0.04 1.64 1.88 3irdA1 LEU 25 HG 0.29 0.01 -0.14 -0.04 1.64 1.76 3irdA1 LEU 25 HD13 0.05 -0.01 0.04 -0.04 0.93 0.97 3irdA1 LEU 25 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.87 3irdA1 SER 26 H 0.29 0.58 -0.05 -0.55 8.46 8.73 3irdA1 SER 26 HA 0.23 0.01 0.38 -0.75 4.49 4.36 3irdA1 SER 26 HB2 0.50 -0.01 0.11 -0.04 3.95 4.51 3irdA1 SER 26 HB3 0.22 0.11 0.19 -0.04 3.93 4.41 3irdA1 GLU 27 H 0.10 0.53 -0.13 -0.55 8.60 8.55 3irdA1 GLU 27 HA 0.07 -0.01 0.48 -0.75 4.29 4.08 3irdA1 GLU 27 HB2 0.01 0.15 0.23 -0.04 2.09 2.44 3irdA1 GLU 27 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 3irdA1 GLU 27 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 3irdA1 GLU 27 HG3 0.03 -0.02 0.05 -0.04 2.34 2.37 3irdA1 LEU 28 H 0.08 0.57 -0.08 -0.55 8.37 8.40 3irdA1 LEU 28 HA 0.18 0.00 0.39 -0.75 4.35 4.17 3irdA1 LEU 28 HB2 0.13 0.15 0.21 -0.04 1.64 2.09 3irdA1 LEU 28 HB3 0.27 -0.08 0.01 -0.04 1.64 1.80 3irdA1 LEU 28 HG 0.01 0.13 0.01 -0.04 1.64 1.75 3irdA1 LEU 28 HD13 0.03 -0.04 -0.07 -0.04 0.93 0.81 3irdA1 LEU 28 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 3irdA1 ILE 29 H 0.16 0.66 -0.06 -0.55 8.25 8.47 3irdA1 ILE 29 HA 0.18 -0.04 0.37 -0.75 4.18 3.94 3irdA1 ILE 29 HB 0.11 0.14 0.17 -0.04 1.89 2.27 3irdA1 ILE 29 HG12 0.09 -0.06 0.01 -0.04 1.49 1.48 3irdA1 ILE 29 HG13 0.15 0.08 0.03 -0.04 1.21 1.43 3irdA1 ILE 29 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 3irdA1 ILE 29 HD13 0.16 -0.03 -0.11 -0.04 0.88 0.87 3irdA1 GLU 30 H 0.12 0.55 -0.11 -0.55 8.60 8.62 3irdA1 GLU 30 HA 0.06 0.04 0.34 -0.75 4.29 3.97 3irdA1 GLU 30 HB2 0.09 0.11 0.15 -0.04 2.09 2.40 3irdA1 GLU 30 HB3 0.07 -0.06 0.01 -0.04 1.99 1.97 3irdA1 GLU 30 HG2 0.06 0.16 0.06 -0.04 2.34 2.58 3irdA1 GLU 30 HG3 0.04 -0.06 0.01 -0.04 2.34 2.29 3irdA1 TRP 31 H 0.26 0.51 -0.15 -0.55 7.97 8.04 3irdA1 TRP 31 HA -0.05 -0.00 0.51 -0.75 4.62 4.32 3irdA1 TRP 31 HB2 -0.07 0.06 0.12 -0.04 3.23 3.29 3irdA1 TRP 31 HB3 -0.17 0.12 0.18 -0.04 3.23 3.31 3irdA1 TRP 31 HD1 -0.06 -0.02 0.04 -0.04 7.22 7.14 3irdA1 TRP 31 HE1 -0.05 -0.01 -0.00 -0.04 10.20 10.09 3irdA1 TRP 31 HE3 -0.51 0.02 0.01 -0.04 7.59 7.07 3irdA1 TRP 31 HZ2 -0.04 0.01 -0.01 -0.04 7.44 7.35 3irdA1 TRP 31 HZ3 -0.17 0.19 0.00 -0.04 7.13 7.11 3irdA1 TRP 31 HH2 -0.04 0.03 -0.12 -0.04 7.19 7.01 3irdA1 HIS 32 H 0.10 0.70 -0.05 -0.55 8.41 8.62 3irdA1 HIS 32 HA -0.39 -0.07 0.46 -0.75 4.63 3.88 3irdA1 HIS 32 HB2 -0.01 0.16 0.13 -0.04 3.26 3.50 3irdA1 HIS 32 HB3 -0.11 -0.06 -0.05 -0.04 3.20 2.93 3irdA1 HIS 32 HD2 0.14 0.05 -0.14 -0.04 6.97 6.98 3irdA1 HIS 32 HE1 -0.05 0.30 -0.11 -0.04 7.75 7.85 3irdA1 ILE 33 H 0.03 0.49 -0.19 -0.55 8.25 8.03 3irdA1 ILE 33 HA -0.05 0.12 0.35 -0.75 4.18 3.84 3irdA1 ILE 33 HB 0.00 0.05 0.14 -0.04 1.89 2.04 3irdA1 ILE 33 HG12 -0.02 0.01 -0.07 -0.04 1.49 1.37 3irdA1 ILE 33 HG13 0.01 0.01 -0.02 -0.04 1.21 1.17 3irdA1 ILE 33 HG23 -0.02 0.00 -0.10 -0.04 0.93 0.76 3irdA1 ILE 33 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.75 3irdA1 LYS 34 H -0.03 0.55 -0.06 -0.55 8.42 8.33 3irdA1 LYS 34 HA -0.05 0.01 0.43 -0.75 4.32 3.96 3irdA1 LYS 34 HB2 0.02 0.02 0.16 -0.04 1.87 2.03 3irdA1 LYS 34 HB3 -0.02 0.09 0.21 -0.04 1.79 2.03 3irdA1 LYS 34 HG2 -0.01 -0.02 -0.15 -0.04 1.46 1.23 3irdA1 LYS 34 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 3irdA1 LYS 34 HD2 0.06 -0.01 0.01 -0.04 1.69 1.70 3irdA1 LYS 34 HD3 0.13 0.01 0.01 -0.04 1.68 1.78 3irdA1 LYS 34 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 3irdA1 LYS 34 HE3 0.07 -0.03 -0.00 -0.04 2.99 2.98 3irdA1 SER 35 H -0.28 0.59 -0.21 -0.55 8.46 8.01 3irdA1 SER 35 HA -0.21 0.01 0.35 -0.75 4.49 3.89 3irdA1 SER 35 HB2 -0.63 0.01 0.03 -0.04 3.95 3.33 3irdA1 SER 35 HB3 -0.47 -0.24 0.08 -0.04 3.93 3.25 3irdA1 LYS 36 H -0.17 0.42 -0.70 -0.55 8.42 7.42 3irdA1 LYS 36 HA -0.22 0.16 0.24 -0.75 4.32 3.75 3irdA1 LYS 36 HB2 -0.31 0.13 -0.17 -0.04 1.87 1.48 3irdA1 LYS 36 HB3 -0.81 -0.11 0.16 -0.04 1.79 0.98 3irdA1 LYS 36 HG2 -0.17 0.01 0.01 -0.04 1.46 1.27 3irdA1 LYS 36 HG3 -0.14 0.17 -0.11 -0.04 1.46 1.34 3irdA1 LYS 36 HD2 -0.08 -0.07 -0.02 -0.04 1.69 1.48 3irdA1 LYS 36 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 3irdA1 LYS 36 HE2 -0.07 0.09 -0.06 -0.04 2.99 2.92 3irdA1 LYS 36 HE3 -0.07 0.03 -0.09 -0.04 2.99 2.82 3irdA1 THR 37 H -0.16 0.29 -0.26 -0.55 8.28 7.60 3irdA1 THR 37 HA -0.06 -0.11 0.60 -0.75 4.39 4.07 3irdA1 THR 37 HB -0.04 0.09 -0.05 -0.04 4.32 4.27 3irdA1 THR 37 HG23 -0.20 -0.06 -0.07 -0.04 1.22 0.84 3irdA1 ASP 38 H -0.01 0.22 0.35 -0.55 8.40 8.40 3irdA1 ASP 38 HA -0.01 0.16 0.53 -0.75 4.63 4.55 3irdA1 ASP 38 HB2 0.14 -0.07 -0.05 -0.04 2.71 2.69 3irdA1 ASP 38 HB3 0.20 0.07 0.09 -0.04 2.70 3.01 3irdA1 ALA 39 H -0.25 0.21 0.10 -0.55 8.40 7.91 3irdA1 ALA 39 HA -0.23 0.26 0.49 -0.75 4.34 4.12 3irdA1 ALA 39 HB3 -0.86 -0.00 -0.26 -0.04 1.41 0.25 3irdA1 ILE 40 H -0.19 0.64 0.19 -0.55 8.25 8.34 3irdA1 ILE 40 HA -0.23 0.11 1.02 -0.75 4.18 4.33 3irdA1 ILE 40 HB -0.09 0.05 0.09 -0.04 1.89 1.90 3irdA1 ILE 40 HG12 -0.20 -0.03 -0.08 -0.04 1.49 1.13 3irdA1 ILE 40 HG13 -0.14 -0.02 -0.38 -0.04 1.21 0.63 3irdA1 ILE 40 HG23 -0.07 -0.02 -0.19 -0.04 0.93 0.61 3irdA1 ILE 40 HD13 -0.00 0.02 -0.05 -0.04 0.88 0.81 3irdA1 ILE 41 H -0.18 0.79 0.20 -0.55 8.25 8.51 3irdA1 ILE 41 HA -0.10 0.28 0.90 -0.75 4.18 4.51 3irdA1 ILE 41 HB -0.13 -0.03 -0.04 -0.04 1.89 1.66 3irdA1 ILE 41 HG12 -0.15 -0.09 -0.24 -0.04 1.49 0.98 3irdA1 ILE 41 HG13 -0.12 0.03 -0.23 -0.04 1.21 0.85 3irdA1 ILE 41 HG23 -0.07 -0.05 -0.28 -0.04 0.93 0.49 3irdA1 ILE 41 HD13 -0.33 0.01 -0.57 -0.04 0.88 -0.05 3irdA1 VAL 42 H -0.01 0.83 0.30 -0.55 8.24 8.81 3irdA1 VAL 42 HA -0.00 0.14 0.82 -0.75 4.13 4.34 3irdA1 VAL 42 HB 0.03 0.03 -0.08 -0.04 2.12 2.06 3irdA1 VAL 42 HG13 0.06 0.06 0.03 -0.04 0.97 1.08 3irdA1 VAL 42 HG23 0.09 0.03 -0.12 -0.04 0.95 0.90 3irdA1 CYS 43 H 0.02 0.25 0.10 -0.55 8.50 8.33 3irdA1 CYS 43 HA 0.04 0.07 0.30 -0.75 4.58 4.24 3irdA1 CYS 43 HB2 0.09 0.13 0.03 -0.04 2.97 3.19 3irdA1 CYS 43 HB3 0.08 -0.02 0.27 -0.04 2.97 3.26 3irdA1 GLY 44 H 0.00 0.12 -0.44 -0.55 8.43 7.56 3irdA1 GLY 44 HA2 0.05 0.20 0.62 -0.51 4.01 4.38 3irdA1 GLY 44 HA3 -0.01 0.00 0.19 -0.51 4.01 3.68 3irdA1 THR 45 H 0.08 0.19 0.04 -0.55 8.28 8.03 3irdA1 THR 45 HA 0.05 0.06 0.32 -0.75 4.39 4.07 3irdA1 THR 45 HB 0.11 0.00 -0.04 -0.04 4.32 4.35 3irdA1 THR 45 HG23 0.05 0.03 -0.04 -0.04 1.22 1.23 3irdA1 THR 46 H 0.02 0.05 -0.26 -0.55 8.28 7.54 3irdA1 THR 46 HA 0.00 0.09 0.40 -0.75 4.39 4.13 3irdA1 THR 46 HB -0.01 0.06 -0.22 -0.04 4.32 4.11 3irdA1 THR 46 HG23 -0.02 -0.00 -0.03 -0.04 1.22 1.13 3irdA1 GLY 47 H 0.00 0.07 -0.67 -0.55 8.43 7.29 3irdA1 GLY 47 HA2 -0.07 0.01 0.52 -0.51 4.01 3.96 3irdA1 GLY 47 HA3 -0.02 -0.05 0.23 -0.51 4.01 3.66 3irdA1 GLU 48 H 0.03 0.37 -0.68 -0.55 8.60 7.77 3irdA1 GLU 48 HA 0.07 0.04 0.27 -0.75 4.29 3.92 3irdA1 GLU 48 HB2 0.24 0.15 -0.23 -0.04 2.09 2.21 3irdA1 GLU 48 HB3 0.24 -0.08 0.16 -0.04 1.99 2.26 3irdA1 GLU 48 HG2 0.09 -0.01 0.04 -0.04 2.34 2.41 3irdA1 GLU 48 HG3 0.05 0.09 -0.04 -0.04 2.34 2.40 3irdA1 ALA 49 H 0.06 0.25 -0.33 -0.55 8.40 7.83 3irdA1 ALA 49 HA 0.09 0.09 0.24 -0.75 4.34 3.99 3irdA1 ALA 49 HB3 0.07 0.01 -0.03 -0.04 1.41 1.42 3irdA1 THR 50 H 0.04 0.00 -0.39 -0.55 8.28 7.38 3irdA1 THR 50 HA 0.03 0.06 0.26 -0.75 4.39 3.98 3irdA1 THR 50 HB 0.01 -0.00 -0.03 -0.04 4.32 4.26 3irdA1 THR 50 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.08 3irdA1 THR 51 H 0.03 0.31 -0.31 -0.55 8.28 7.77 3irdA1 THR 51 HA -0.04 0.18 0.77 -0.75 4.39 4.55 3irdA1 THR 51 HB -0.10 -0.01 0.11 -0.04 4.32 4.29 3irdA1 THR 51 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.97 3irdA1 MET 52 H 0.02 0.40 -0.32 -0.55 8.47 8.02 3irdA1 MET 52 HA -0.08 0.06 0.84 -0.75 4.52 4.59 3irdA1 MET 52 HB2 0.06 0.14 0.09 -0.04 2.15 2.39 3irdA1 MET 52 HB3 0.05 -0.14 -0.05 -0.04 2.03 1.85 3irdA1 MET 52 HG2 0.19 -0.06 -0.08 -0.04 2.63 2.63 3irdA1 MET 52 HG3 0.20 0.10 -0.17 -0.04 2.56 2.64 3irdA1 MET 52 HE3 0.11 -0.05 -0.26 -0.04 2.10 1.86 3irdA1 THR 53 H -0.04 0.09 0.12 -0.55 8.28 7.90 3irdA1 THR 53 HA -0.03 0.20 0.56 -0.75 4.39 4.37 3irdA1 THR 53 HB -0.03 -0.05 0.17 -0.04 4.32 4.36 3irdA1 THR 53 HG23 -0.04 0.06 0.08 -0.04 1.22 1.27 3irdA1 GLU 54 H -0.04 0.18 0.17 -0.55 8.60 8.37 3irdA1 GLU 54 HA -0.07 0.17 0.42 -0.75 4.29 4.05 3irdA1 GLU 54 HB2 -0.06 0.06 0.14 -0.04 2.09 2.19 3irdA1 GLU 54 HB3 -0.08 -0.04 0.12 -0.04 1.99 1.96 3irdA1 GLU 54 HG2 -0.20 -0.00 -0.18 -0.04 2.34 1.91 3irdA1 GLU 54 HG3 -0.16 0.03 0.05 -0.04 2.34 2.23 3irdA1 THR 55 H -0.06 0.08 -0.12 -0.55 8.28 7.64 3irdA1 THR 55 HA -0.11 0.12 0.42 -0.75 4.39 4.07 3irdA1 THR 55 HB -0.02 -0.04 0.05 -0.04 4.32 4.27 3irdA1 THR 55 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.13 3irdA1 GLU 56 H -0.01 0.02 -0.23 -0.55 8.60 7.84 3irdA1 GLU 56 HA 0.10 0.05 0.51 -0.75 4.29 4.19 3irdA1 GLU 56 HB2 0.02 0.12 0.08 -0.04 2.09 2.26 3irdA1 GLU 56 HB3 0.06 0.05 -0.03 -0.04 1.99 2.03 3irdA1 GLU 56 HG2 0.04 -0.00 0.05 -0.04 2.34 2.40 3irdA1 GLU 56 HG3 0.00 -0.10 0.08 -0.04 2.34 2.29 3irdA1 ARG 57 H -0.01 0.72 -0.16 -0.55 8.46 8.46 3irdA1 ARG 57 HA 0.06 0.01 0.43 -0.75 4.34 4.09 3irdA1 ARG 57 HB2 -0.06 0.07 0.13 -0.04 1.90 2.00 3irdA1 ARG 57 HB3 0.02 0.00 0.01 -0.04 1.80 1.80 3irdA1 ARG 57 HG2 0.05 -0.09 0.02 -0.04 1.67 1.61 3irdA1 ARG 57 HG3 0.01 0.20 -0.16 -0.04 1.67 1.68 3irdA1 ARG 57 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 3irdA1 ARG 57 HD3 0.04 0.15 -0.01 -0.04 3.22 3.36 3irdA1 LYS 58 H -0.18 0.63 -0.07 -0.55 8.42 8.25 3irdA1 LYS 58 HA -0.37 0.06 0.47 -0.75 4.32 3.71 3irdA1 LYS 58 HB2 -0.36 0.01 0.15 -0.04 1.87 1.63 3irdA1 LYS 58 HB3 -0.62 -0.00 -0.02 -0.04 1.79 1.10 3irdA1 LYS 58 HG2 -2.39 0.01 0.00 -0.04 1.46 -0.96 3irdA1 LYS 58 HG3 -0.71 0.10 0.05 -0.04 1.46 0.86 3irdA1 LYS 58 HD2 -0.52 -0.07 -0.06 -0.04 1.69 0.99 3irdA1 LYS 58 HD3 -0.99 0.02 -0.03 -0.04 1.68 0.64 3irdA1 LYS 58 HE2 -0.54 -0.02 -0.04 -0.04 2.99 2.35 3irdA1 LYS 58 HE3 -1.85 0.04 -0.03 -0.04 2.99 1.11 3irdA1 GLU 59 H 0.04 0.76 0.02 -0.55 8.60 8.88 3irdA1 GLU 59 HA 0.18 0.03 0.46 -0.75 4.29 4.20 3irdA1 GLU 59 HB2 0.18 0.09 0.20 -0.04 2.09 2.52 3irdA1 GLU 59 HB3 0.22 -0.06 0.02 -0.04 1.99 2.14 3irdA1 GLU 59 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 3irdA1 GLU 59 HG3 0.05 -0.01 0.05 -0.04 2.34 2.40 3irdA1 THR 60 H 0.20 0.43 -0.46 -0.55 8.28 7.90 3irdA1 THR 60 HA 0.38 0.00 0.25 -0.75 4.39 4.28 3irdA1 THR 60 HB 0.12 0.11 0.14 -0.04 4.32 4.65 3irdA1 THR 60 HG23 0.05 -0.02 -0.10 -0.04 1.22 1.11 3irdA1 ILE 61 H 0.25 0.58 0.00 -0.55 8.25 8.53 3irdA1 ILE 61 HA 0.19 -0.02 0.47 -0.75 4.18 4.05 3irdA1 ILE 61 HB 0.54 0.08 0.18 -0.04 1.89 2.65 3irdA1 ILE 61 HG12 0.17 -0.08 -0.05 -0.04 1.49 1.49 3irdA1 ILE 61 HG13 0.18 0.03 0.09 -0.04 1.21 1.47 3irdA1 ILE 61 HG23 0.23 -0.00 -0.13 -0.04 0.93 0.99 3irdA1 ILE 61 HD13 0.25 -0.01 -0.06 -0.04 0.88 1.02 3irdA1 LYS 62 H 0.43 0.59 -0.09 -0.55 8.42 8.80 3irdA1 LYS 62 HA 0.10 0.07 0.45 -0.75 4.32 4.19 3irdA1 LYS 62 HB2 0.39 0.01 0.09 -0.04 1.87 2.31 3irdA1 LYS 62 HB3 0.30 0.04 0.09 -0.04 1.79 2.18 3irdA1 LYS 62 HG2 0.12 -0.03 -0.11 -0.04 1.46 1.40 3irdA1 LYS 62 HG3 0.05 0.04 0.07 -0.04 1.46 1.57 3irdA1 LYS 62 HD2 0.19 0.01 -0.00 -0.04 1.69 1.85 3irdA1 LYS 62 HD3 0.20 -0.05 -0.03 -0.04 1.68 1.75 3irdA1 LYS 62 HE2 0.00 0.08 0.03 -0.04 2.99 3.06 3irdA1 LYS 62 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 3irdA1 PHE 63 H 0.37 0.53 -0.24 -0.55 8.34 8.46 3irdA1 PHE 63 HA 0.06 -0.00 0.48 -0.75 4.62 4.41 3irdA1 PHE 63 HB2 0.17 0.16 0.18 -0.04 3.15 3.62 3irdA1 PHE 63 HB3 0.26 0.11 0.13 -0.04 3.06 3.52 3irdA1 PHE 63 HD2 0.04 0.03 -0.10 -0.04 7.28 7.21 3irdA1 PHE 63 HE2 0.07 -0.03 -0.03 -0.04 7.38 7.34 3irdA1 PHE 63 HZ 0.13 -0.02 -0.06 -0.04 7.32 7.32 3irdA1 VAL 64 H 0.26 0.46 -0.22 -0.55 8.24 8.19 3irdA1 VAL 64 HA 0.09 0.01 0.43 -0.75 4.13 3.91 3irdA1 VAL 64 HB 0.10 0.07 0.13 -0.04 2.12 2.37 3irdA1 VAL 64 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 3irdA1 VAL 64 HG23 0.18 0.06 0.03 -0.04 0.95 1.18 3irdA1 ILE 65 H 0.06 0.56 -0.05 -0.55 8.25 8.27 3irdA1 ILE 65 HA -0.02 -0.02 0.37 -0.75 4.18 3.76 3irdA1 ILE 65 HB -0.01 0.03 0.15 -0.04 1.89 2.01 3irdA1 ILE 65 HG12 -0.03 -0.05 -0.04 -0.04 1.49 1.33 3irdA1 ILE 65 HG13 0.02 0.03 0.03 -0.04 1.21 1.24 3irdA1 ILE 65 HG23 -0.06 0.06 -0.16 -0.04 0.93 0.73 3irdA1 ILE 65 HD13 -0.08 -0.02 -0.23 -0.04 0.88 0.50 3irdA1 ASP 66 H -0.04 0.67 -0.06 -0.55 8.40 8.43 3irdA1 ASP 66 HA -0.06 0.04 0.45 -0.75 4.63 4.30 3irdA1 ASP 66 HB2 -0.12 0.01 0.09 -0.04 2.71 2.65 3irdA1 ASP 66 HB3 -0.09 -0.06 0.02 -0.04 2.70 2.53 3irdA1 LYS 67 H -0.25 0.63 -0.09 -0.55 8.42 8.16 3irdA1 LYS 67 HA -0.19 0.02 0.56 -0.75 4.32 3.95 3irdA1 LYS 67 HB2 -0.27 0.12 0.18 -0.04 1.87 1.87 3irdA1 LYS 67 HB3 -0.14 -0.04 -0.04 -0.04 1.79 1.53 3irdA1 LYS 67 HG2 -1.20 0.02 0.06 -0.04 1.46 0.31 3irdA1 LYS 67 HG3 -0.51 -0.11 0.02 -0.04 1.46 0.83 3irdA1 LYS 67 HD2 -0.13 0.00 0.04 -0.04 1.69 1.55 3irdA1 LYS 67 HD3 -0.24 0.06 0.04 -0.04 1.68 1.50 3irdA1 LYS 67 HE2 -0.05 -0.06 0.00 -0.04 2.99 2.84 3irdA1 LYS 67 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.88 3irdA1 VAL 68 H -0.07 0.60 -0.02 -0.55 8.24 8.20 3irdA1 VAL 68 HA -0.03 -0.01 0.36 -0.75 4.13 3.69 3irdA1 VAL 68 HB -0.04 0.16 0.14 -0.04 2.12 2.35 3irdA1 VAL 68 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.77 3irdA1 VAL 68 HG23 -0.02 -0.02 0.01 -0.04 0.95 0.88 3irdA1 ASN 69 H -0.06 0.39 -0.36 -0.55 8.53 7.96 3irdA1 ASN 69 HA -0.04 0.03 0.33 -0.75 4.76 4.33 3irdA1 ASN 69 HB2 -0.05 0.27 -0.02 -0.04 2.88 3.04 3irdA1 ASN 69 HB3 -0.04 0.03 -0.01 -0.04 2.79 2.73 3irdA1 ASN 69 HD21 -0.02 -0.08 0.04 -0.04 7.03 6.92 3irdA1 ASN 69 HD22 -0.03 0.00 0.05 -0.04 7.74 7.72 3irdA1 LYS 70 H -0.03 0.14 -0.16 -0.55 8.42 7.81 3irdA1 LYS 70 HA -0.02 0.01 0.23 -0.75 4.32 3.78 3irdA1 LYS 70 HB2 -0.02 0.19 -0.29 -0.04 1.87 1.71 3irdA1 LYS 70 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 3irdA1 LYS 70 HG2 -0.02 0.02 0.00 -0.04 1.46 1.42 3irdA1 LYS 70 HG3 -0.03 -0.03 -0.10 -0.04 1.46 1.26 3irdA1 LYS 70 HD2 -0.02 0.01 -0.09 -0.04 1.69 1.55 3irdA1 LYS 70 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 3irdA1 LYS 70 HE2 -0.03 0.05 -0.02 -0.04 2.99 2.95 3irdA1 LYS 70 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 3irdA1 ARG 71 H -0.02 0.44 -0.62 -0.55 8.46 7.71 3irdA1 ARG 71 HA -0.02 0.03 0.52 -0.75 4.34 4.11 3irdA1 ARG 71 HB2 -0.02 0.04 0.13 -0.04 1.90 2.00 3irdA1 ARG 71 HB3 -0.02 -0.07 0.01 -0.04 1.80 1.68 3irdA1 ARG 71 HG2 -0.02 -0.09 0.06 -0.04 1.67 1.58 3irdA1 ARG 71 HG3 -0.02 0.22 0.06 -0.04 1.67 1.89 3irdA1 ARG 71 HD2 -0.01 -0.09 0.02 -0.04 3.22 3.10 3irdA1 ARG 71 HD3 -0.01 -0.09 0.03 -0.04 3.22 3.11 3irdA1 ILE 72 H -0.03 0.12 -0.06 -0.55 8.25 7.73 3irdA1 ILE 72 HA -0.02 0.22 0.56 -0.75 4.18 4.18 3irdA1 ILE 72 HB -0.06 0.23 0.02 -0.04 1.89 2.04 3irdA1 ILE 72 HG12 -0.04 -0.08 -0.14 -0.04 1.49 1.19 3irdA1 ILE 72 HG13 -0.06 -0.04 -0.26 -0.04 1.21 0.80 3irdA1 ILE 72 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 3irdA1 ILE 72 HD13 -0.09 -0.02 -0.34 -0.04 0.88 0.40 3irdA1 PRO 73 HA -0.02 0.05 0.47 -0.51 4.44 4.44 3irdA1 PRO 73 HB2 -0.04 -0.15 -0.08 -0.04 2.28 1.97 3irdA1 PRO 73 HB3 0.03 0.07 0.03 -0.04 2.02 2.11 3irdA1 PRO 73 HG2 0.11 0.05 0.16 -0.04 2.03 2.30 3irdA1 PRO 73 HG3 0.05 0.09 0.11 -0.04 2.03 2.23 3irdA1 PRO 73 HD2 -0.03 0.43 0.37 -0.04 3.68 4.41 3irdA1 PRO 73 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 3irdA1 VAL 74 H -0.03 0.20 0.24 -0.55 8.24 8.10 3irdA1 VAL 74 HA -0.08 0.22 0.96 -0.75 4.13 4.48 3irdA1 VAL 74 HB -0.03 -0.03 0.15 -0.04 2.12 2.17 3irdA1 VAL 74 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 3irdA1 VAL 74 HG23 -0.04 0.05 -0.14 -0.04 0.95 0.79 3irdA1 ILE 75 H -0.08 0.75 0.30 -0.55 8.25 8.68 3irdA1 ILE 75 HA -0.00 0.22 0.75 -0.75 4.18 4.39 3irdA1 ILE 75 HB -0.09 -0.04 -0.08 -0.04 1.89 1.64 3irdA1 ILE 75 HG12 0.04 0.00 -0.30 -0.04 1.49 1.19 3irdA1 ILE 75 HG13 -0.03 -0.03 -0.68 -0.04 1.21 0.43 3irdA1 ILE 75 HG23 0.00 -0.03 -0.47 -0.04 0.93 0.39 3irdA1 ILE 75 HD13 -0.01 0.00 -0.37 -0.04 0.88 0.47 3irdA1 ALA 76 H 0.03 0.51 0.23 -0.55 8.40 8.63 3irdA1 ALA 76 HA 0.05 0.22 1.01 -0.75 4.34 4.87 3irdA1 ALA 76 HB3 0.11 0.03 0.01 -0.04 1.41 1.52 3irdA1 GLY 77 H 0.07 0.53 0.06 -0.55 8.43 8.54 3irdA1 GLY 77 HA2 0.10 0.17 0.88 -0.51 4.01 4.64 3irdA1 GLY 77 HA3 0.09 0.02 0.33 -0.51 4.01 3.94 3irdA1 THR 78 H 0.13 0.37 0.26 -0.55 8.28 8.50 3irdA1 THR 78 HA 0.13 0.29 1.00 -0.75 4.39 5.07 3irdA1 THR 78 HB 0.14 -0.08 -0.08 -0.04 4.32 4.26 3irdA1 THR 78 HG23 0.17 0.03 -0.35 -0.04 1.22 1.02 3irdA1 GLY 79 H 0.16 0.08 0.25 -0.55 8.43 8.37 3irdA1 GLY 79 HA2 0.12 0.13 0.70 -0.51 4.01 4.45 3irdA1 GLY 79 HA3 0.18 -0.04 0.41 -0.51 4.01 4.04 3irdA1 SER 80 H 0.12 0.22 0.17 -0.55 8.46 8.41 3irdA1 SER 80 HA 0.29 0.15 0.36 -0.75 4.49 4.54 3irdA1 SER 80 HB2 0.16 0.02 0.15 -0.04 3.95 4.24 3irdA1 SER 80 HB3 0.11 0.16 -0.26 -0.04 3.93 3.89 3irdA1 ASN 81 H -0.22 0.19 0.14 -0.55 8.53 8.10 3irdA1 ASN 81 HA -0.46 0.17 0.72 -0.75 4.76 4.44 3irdA1 ASN 81 HB2 -0.55 -0.02 0.32 -0.04 2.88 2.59 3irdA1 ASN 81 HB3 -1.83 -0.02 0.22 -0.04 2.79 1.12 3irdA1 ASN 81 HD21 0.14 0.02 0.07 -0.04 7.03 7.22 3irdA1 ASN 81 HD22 -0.13 0.17 0.25 -0.04 7.74 7.99 3irdA1 ASN 82 H -0.07 0.06 -0.19 -0.55 8.53 7.78 3irdA1 ASN 82 HA -0.06 0.17 0.78 -0.75 4.76 4.89 3irdA1 ASN 82 HB2 -0.03 0.11 0.04 -0.04 2.88 2.96 3irdA1 ASN 82 HB3 -0.01 -0.01 0.14 -0.04 2.79 2.87 3irdA1 ASN 82 HD21 -0.00 0.05 -0.00 -0.04 7.03 7.03 3irdA1 ASN 82 HD22 -0.00 0.08 0.01 -0.04 7.74 7.79 3irdA1 THR 83 H 0.01 0.23 0.09 -0.55 8.28 8.06 3irdA1 THR 83 HA 0.12 0.12 0.29 -0.75 4.39 4.18 3irdA1 THR 83 HB 0.03 -0.03 0.11 -0.04 4.32 4.38 3irdA1 THR 83 HG23 -0.08 0.04 -0.07 -0.04 1.22 1.08 3irdA1 ALA 84 H 0.00 0.10 -0.06 -0.55 8.40 7.90 3irdA1 ALA 84 HA 0.00 0.13 0.46 -0.75 4.34 4.19 3irdA1 ALA 84 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 3irdA1 ALA 85 H 0.01 0.05 -0.37 -0.55 8.40 7.54 3irdA1 ALA 85 HA 0.02 0.07 0.38 -0.75 4.34 4.06 3irdA1 ALA 85 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 3irdA1 SER 86 H 0.04 0.41 -0.09 -0.55 8.46 8.27 3irdA1 SER 86 HA 0.07 0.24 0.58 -0.75 4.49 4.62 3irdA1 SER 86 HB2 -0.01 0.08 0.15 -0.04 3.95 4.13 3irdA1 SER 86 HB3 0.01 0.01 0.03 -0.04 3.93 3.93 3irdA1 ILE 87 H -0.01 0.57 -0.07 -0.55 8.25 8.19 3irdA1 ILE 87 HA 0.01 0.06 0.52 -0.75 4.18 4.01 3irdA1 ILE 87 HB 0.01 0.07 0.19 -0.04 1.89 2.12 3irdA1 ILE 87 HG12 -0.03 0.14 -0.06 -0.04 1.49 1.49 3irdA1 ILE 87 HG13 -0.05 -0.02 -0.01 -0.04 1.21 1.09 3irdA1 ILE 87 HG23 0.02 0.00 -0.06 -0.04 0.93 0.84 3irdA1 ILE 87 HD13 -0.02 -0.05 -0.14 -0.04 0.88 0.62 3irdA1 ALA 88 H 0.04 0.47 -0.07 -0.55 8.40 8.30 3irdA1 ALA 88 HA 0.07 0.03 0.17 -0.75 4.34 3.86 3irdA1 ALA 88 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 3irdA1 MET 89 H 0.08 0.48 -0.19 -0.55 8.47 8.30 3irdA1 MET 89 HA 0.20 -0.02 0.40 -0.75 4.52 4.34 3irdA1 MET 89 HB2 0.08 -0.00 0.13 -0.04 2.15 2.32 3irdA1 MET 89 HB3 0.12 0.22 0.18 -0.04 2.03 2.50 3irdA1 MET 89 HG2 0.12 0.04 0.02 -0.04 2.63 2.76 3irdA1 MET 89 HG3 0.24 -0.04 -0.05 -0.04 2.56 2.67 3irdA1 MET 89 HE3 -0.03 -0.00 -0.07 -0.04 2.10 1.96 3irdA1 SER 90 H 0.11 0.61 -0.05 -0.55 8.46 8.59 3irdA1 SER 90 HA 0.12 -0.04 0.50 -0.75 4.49 4.31 3irdA1 SER 90 HB2 0.06 0.14 0.14 -0.04 3.95 4.25 3irdA1 SER 90 HB3 0.06 -0.04 -0.07 -0.04 3.93 3.84 3irdA1 LYS 91 H 0.09 0.61 -0.05 -0.55 8.42 8.51 3irdA1 LYS 91 HA 0.03 0.03 0.43 -0.75 4.32 4.06 3irdA1 LYS 91 HB2 0.10 0.06 0.05 -0.04 1.87 2.04 3irdA1 LYS 91 HB3 0.05 -0.04 0.01 -0.04 1.79 1.77 3irdA1 LYS 91 HG2 0.03 0.18 -0.00 -0.04 1.46 1.63 3irdA1 LYS 91 HG3 0.05 0.15 0.02 -0.04 1.46 1.63 3irdA1 LYS 91 HD2 0.05 -0.08 -0.07 -0.04 1.69 1.55 3irdA1 LYS 91 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 3irdA1 LYS 91 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.92 3irdA1 LYS 91 HE3 0.03 -0.09 -0.01 -0.04 2.99 2.87 3irdA1 TRP 92 H 0.28 0.40 -0.32 -0.55 7.97 7.78 3irdA1 TRP 92 HA 0.02 0.01 0.40 -0.75 4.62 4.29 3irdA1 TRP 92 HB2 0.02 -0.02 0.09 -0.04 3.23 3.28 3irdA1 TRP 92 HB3 0.03 0.08 0.20 -0.04 3.23 3.49 3irdA1 TRP 92 HD1 0.02 -0.01 -0.01 -0.04 7.22 7.18 3irdA1 TRP 92 HE1 0.02 -0.01 -0.05 -0.04 10.20 10.12 3irdA1 TRP 92 HE3 0.04 0.14 -0.03 -0.04 7.59 7.69 3irdA1 TRP 92 HZ2 0.04 0.00 -0.05 -0.04 7.44 7.39 3irdA1 TRP 92 HZ3 0.05 -0.00 -0.04 -0.04 7.13 7.09 3irdA1 TRP 92 HH2 0.06 0.03 0.11 -0.04 7.19 7.35 3irdA1 ALA 93 H 0.24 0.64 0.01 -0.55 8.40 8.74 3irdA1 ALA 93 HA -0.95 -0.01 0.34 -0.75 4.34 2.96 3irdA1 ALA 93 HB3 0.09 -0.00 0.04 -0.04 1.41 1.49 3irdA1 GLU 94 H -0.07 0.55 -0.26 -0.55 8.60 8.27 3irdA1 GLU 94 HA -0.09 0.07 0.51 -0.75 4.29 4.02 3irdA1 GLU 94 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 3irdA1 GLU 94 HB3 -0.04 0.19 0.20 -0.04 1.99 2.29 3irdA1 GLU 94 HG2 -0.05 0.03 -0.24 -0.04 2.34 2.04 3irdA1 GLU 94 HG3 -0.04 0.04 -0.03 -0.04 2.34 2.27 3irdA1 SER 95 H -0.18 0.58 -0.10 -0.55 8.46 8.22 3irdA1 SER 95 HA -0.11 -0.00 0.24 -0.75 4.49 3.86 3irdA1 SER 95 HB2 -0.09 -0.10 0.11 -0.04 3.95 3.84 3irdA1 SER 95 HB3 -0.09 0.08 0.15 -0.04 3.93 4.03 3irdA1 ILE 96 H -0.45 0.27 -0.56 -0.55 8.25 6.96 3irdA1 ILE 96 HA -0.20 0.16 0.92 -0.75 4.18 4.30 3irdA1 ILE 96 HB -0.24 -0.05 0.16 -0.04 1.89 1.72 3irdA1 ILE 96 HG12 -1.73 0.06 -0.05 -0.04 1.49 -0.27 3irdA1 ILE 96 HG13 -0.65 0.23 -0.02 -0.04 1.21 0.72 3irdA1 ILE 96 HG23 -0.32 -0.02 -0.08 -0.04 0.93 0.47 3irdA1 ILE 96 HD13 -0.40 -0.04 -0.07 -0.04 0.88 0.32 3irdA1 GLY 97 H -0.17 0.60 -0.07 -0.55 8.43 8.24 3irdA1 GLY 97 HA2 -0.08 0.07 0.29 -0.51 4.01 3.77 3irdA1 GLY 97 HA3 -0.09 0.02 0.35 -0.51 4.01 3.78 3irdA1 VAL 98 H -0.15 0.41 0.07 -0.55 8.24 8.02 3irdA1 VAL 98 HA -0.05 0.02 0.58 -0.75 4.13 3.93 3irdA1 VAL 98 HB -0.08 -0.02 0.02 -0.04 2.12 2.01 3irdA1 VAL 98 HG13 -0.03 -0.01 -0.35 -0.04 0.97 0.53 3irdA1 VAL 98 HG23 -0.01 -0.09 0.06 -0.04 0.95 0.88 3irdA1 ASP 99 H -0.02 0.50 0.39 -0.55 8.40 8.73 3irdA1 ASP 99 HA -0.01 0.23 0.83 -0.75 4.63 4.93 3irdA1 ASP 99 HB2 0.01 -0.09 0.07 -0.04 2.71 2.66 3irdA1 ASP 99 HB3 0.02 0.04 0.13 -0.04 2.70 2.85 3irdA1 GLY 100 H 0.01 0.22 0.19 -0.55 8.43 8.31 3irdA1 GLY 100 HA2 0.04 0.31 0.49 -0.51 4.01 4.34 3irdA1 GLY 100 HA3 0.05 -0.06 0.21 -0.51 4.01 3.70 3irdA1 LEU 101 H 0.06 0.63 0.23 -0.55 8.37 8.74 3irdA1 LEU 101 HA 0.06 0.21 0.99 -0.75 4.35 4.86 3irdA1 LEU 101 HB2 0.08 -0.00 0.05 -0.04 1.64 1.72 3irdA1 LEU 101 HB3 0.09 -0.07 -0.05 -0.04 1.64 1.57 3irdA1 LEU 101 HG 0.04 0.02 -0.43 -0.04 1.64 1.23 3irdA1 LEU 101 HD13 0.05 0.02 -0.16 -0.04 0.93 0.80 3irdA1 LEU 101 HD23 0.06 0.01 -0.07 -0.04 0.89 0.85 3irdA1 LEU 102 H 0.08 0.89 0.23 -0.55 8.37 9.02 3irdA1 LEU 102 HA 0.10 0.26 0.94 -0.75 4.35 4.90 3irdA1 LEU 102 HB2 0.01 0.02 -0.19 -0.04 1.64 1.44 3irdA1 LEU 102 HB3 0.05 -0.04 -0.07 -0.04 1.64 1.54 3irdA1 LEU 102 HG 0.11 -0.06 -0.30 -0.04 1.64 1.35 3irdA1 LEU 102 HD13 -0.02 0.06 -0.17 -0.04 0.93 0.76 3irdA1 LEU 102 HD23 -0.21 -0.03 -0.14 -0.04 0.89 0.48 3irdA1 VAL 103 H 0.21 0.77 0.12 -0.55 8.24 8.79 3irdA1 VAL 103 HA 0.22 -0.05 0.85 -0.75 4.13 4.40 3irdA1 VAL 103 HB 0.38 0.01 -0.01 -0.04 2.12 2.46 3irdA1 VAL 103 HG13 0.20 0.02 -0.13 -0.04 0.97 1.02 3irdA1 VAL 103 HG23 0.15 0.03 -0.37 -0.04 0.95 0.73 3irdA1 ILE 104 H 0.28 0.08 0.13 -0.55 8.25 8.18 3irdA1 ILE 104 HA 0.26 0.10 0.67 -0.75 4.18 4.46 3irdA1 ILE 104 HB 0.28 -0.08 0.04 -0.04 1.89 2.09 3irdA1 ILE 104 HG12 0.11 0.30 -0.03 -0.04 1.49 1.82 3irdA1 ILE 104 HG13 -0.23 0.02 0.10 -0.04 1.21 1.06 3irdA1 ILE 104 HG23 0.28 0.02 -0.20 -0.04 0.93 0.99 3irdA1 ILE 104 HD13 -0.16 -0.04 -0.07 -0.04 0.88 0.57 3irdA1 THR 105 H 0.18 0.29 0.26 -0.55 8.28 8.47 3irdA1 THR 105 HA 0.23 0.06 0.50 -0.75 4.39 4.42 3irdA1 THR 105 HB 0.10 0.02 0.05 -0.04 4.32 4.44 3irdA1 THR 105 HG23 0.21 0.00 0.03 -0.04 1.22 1.42 3irdA1 PRO 106 HA -0.40 0.08 0.51 -0.51 4.44 4.12 3irdA1 PRO 106 HB2 -0.23 -0.08 -0.19 -0.04 2.28 1.74 3irdA1 PRO 106 HB3 -0.37 0.12 0.11 -0.04 2.02 1.84 3irdA1 PRO 106 HG2 -0.38 -0.01 -0.11 -0.04 2.03 1.49 3irdA1 PRO 106 HG3 -0.92 0.08 -0.00 -0.04 2.03 1.15 3irdA1 PRO 106 HD2 -0.17 0.00 0.10 -0.04 3.68 3.57 3irdA1 PRO 106 HD3 -0.68 0.18 0.10 -0.04 3.65 3.20 3irdA1 TYR 107 H -0.66 0.24 0.24 -0.55 8.29 7.56 3irdA1 TYR 107 HA -0.00 0.26 0.82 -0.75 4.56 4.88 3irdA1 TYR 107 HB2 0.04 0.10 0.02 -0.04 3.06 3.18 3irdA1 TYR 107 HB3 -0.01 0.01 -0.14 -0.04 2.98 2.81 3irdA1 TYR 107 HD2 0.05 0.16 -0.21 -0.04 7.15 7.11 3irdA1 TYR 107 HE2 0.05 0.05 -0.11 -0.04 6.85 6.80 3irdA1 TYR 108 H 0.18 0.54 0.14 -0.55 8.29 8.61 3irdA1 TYR 108 HA 0.05 0.08 0.39 -0.75 4.56 4.32 3irdA1 TYR 108 HB2 0.12 0.03 0.01 -0.04 3.06 3.17 3irdA1 TYR 108 HB3 0.16 0.11 -0.07 -0.04 2.98 3.13 3irdA1 TYR 108 HD2 0.03 -0.01 0.03 -0.04 7.15 7.16 3irdA1 TYR 108 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 3irdA1 ASN 109 H -0.33 0.35 0.24 -0.55 8.53 8.25 3irdA1 ASN 109 HA -0.50 0.08 0.61 -0.75 4.76 4.19 3irdA1 ASN 109 HB2 -0.25 0.01 0.08 -0.04 2.88 2.68 3irdA1 ASN 109 HB3 -0.41 -0.05 0.14 -0.04 2.79 2.43 3irdA1 ASN 109 HD21 -0.20 0.43 0.20 -0.04 7.03 7.42 3irdA1 ASN 109 HD22 -0.17 -0.09 0.06 -0.04 7.74 7.50 3irdA1 LYS 110 H -0.17 -0.05 -0.52 -0.55 8.42 7.13 3irdA1 LYS 110 HA -0.09 0.01 -0.07 -0.75 4.32 3.41 3irdA1 LYS 110 HB2 -0.06 0.22 -0.15 -0.04 1.87 1.83 3irdA1 LYS 110 HB3 -0.04 -0.09 0.05 -0.04 1.79 1.66 3irdA1 LYS 110 HG2 0.00 -0.06 -0.23 -0.04 1.46 1.12 3irdA1 LYS 110 HG3 -0.02 0.18 -0.59 -0.04 1.46 0.99 3irdA1 LYS 110 HD2 0.01 -0.05 -0.30 -0.04 1.69 1.31 3irdA1 LYS 110 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 3irdA1 LYS 110 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 3irdA1 LYS 110 HE3 -0.02 0.00 -0.09 -0.04 2.99 2.84 3irdA1 THR 111 H -0.05 0.33 0.15 -0.55 8.28 8.16 3irdA1 THR 111 HA -0.06 0.11 0.21 -0.75 4.39 3.90 3irdA1 THR 111 HB -0.10 0.34 0.23 -0.04 4.32 4.75 3irdA1 THR 111 HG23 -0.07 0.03 -0.31 -0.04 1.22 0.83 3irdA1 THR 112 H -0.02 0.07 0.15 -0.55 8.28 7.94 3irdA1 THR 112 HA -0.00 0.27 0.72 -0.75 4.39 4.62 3irdA1 THR 112 HB 0.00 -0.08 0.20 -0.04 4.32 4.41 3irdA1 THR 112 HG23 -0.01 0.06 0.04 -0.04 1.22 1.27 3irdA1 GLN 113 H 0.01 0.23 0.19 -0.55 8.47 8.36 3irdA1 GLN 113 HA 0.04 0.10 0.51 -0.75 4.36 4.26 3irdA1 GLN 113 HB2 0.02 0.02 0.14 -0.04 2.15 2.28 3irdA1 GLN 113 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 3irdA1 GLN 113 HG2 0.01 0.02 0.14 -0.04 2.40 2.54 3irdA1 GLN 113 HG3 0.01 0.03 0.09 -0.04 2.39 2.48 3irdA1 GLN 113 HE21 0.02 0.41 0.18 -0.04 6.97 7.54 3irdA1 GLN 113 HE22 0.01 -0.01 0.07 -0.04 7.69 7.73 3irdA1 LYS 114 H 0.02 0.07 -0.10 -0.55 8.42 7.85 3irdA1 LYS 114 HA 0.03 0.15 0.49 -0.75 4.32 4.23 3irdA1 LYS 114 HB2 0.01 0.04 0.11 -0.04 1.87 1.98 3irdA1 LYS 114 HB3 0.01 -0.06 0.08 -0.04 1.79 1.77 3irdA1 LYS 114 HG2 0.02 0.01 -0.14 -0.04 1.46 1.30 3irdA1 LYS 114 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 3irdA1 LYS 114 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 3irdA1 LYS 114 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 3irdA1 LYS 114 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 3irdA1 LYS 114 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 3irdA1 GLY 115 H 0.01 -0.03 -0.22 -0.55 8.43 7.65 3irdA1 GLY 115 HA2 0.02 0.09 0.43 -0.51 4.01 4.04 3irdA1 GLY 115 HA3 0.00 0.01 0.28 -0.51 4.01 3.79 3irdA1 LEU 116 H 0.05 0.46 -0.21 -0.55 8.37 8.13 3irdA1 LEU 116 HA 0.14 0.03 0.45 -0.75 4.35 4.21 3irdA1 LEU 116 HB2 0.11 0.12 0.18 -0.04 1.64 2.01 3irdA1 LEU 116 HB3 0.25 -0.00 -0.04 -0.04 1.64 1.81 3irdA1 LEU 116 HG 0.05 0.09 -0.12 -0.04 1.64 1.61 3irdA1 LEU 116 HD13 0.07 -0.04 -0.10 -0.04 0.93 0.82 3irdA1 LEU 116 HD23 0.16 0.00 -0.05 -0.04 0.89 0.96 3irdA1 VAL 117 H 0.10 0.45 -0.14 -0.55 8.24 8.11 3irdA1 VAL 117 HA 0.15 0.05 0.42 -0.75 4.13 4.00 3irdA1 VAL 117 HB 0.06 0.12 0.18 -0.04 2.12 2.43 3irdA1 VAL 117 HG13 0.05 0.01 -0.12 -0.04 0.97 0.86 3irdA1 VAL 117 HG23 0.05 0.03 0.06 -0.04 0.95 1.05 3irdA1 LYS 118 H 0.07 0.34 -0.12 -0.55 8.42 8.16 3irdA1 LYS 118 HA 0.04 0.06 0.38 -0.75 4.32 4.05 3irdA1 LYS 118 HB2 0.04 0.01 0.11 -0.04 1.87 1.98 3irdA1 LYS 118 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 3irdA1 LYS 118 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 3irdA1 LYS 118 HG3 0.03 0.13 0.08 -0.04 1.46 1.65 3irdA1 LYS 118 HD2 0.02 -0.07 -0.06 -0.04 1.69 1.54 3irdA1 LYS 118 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 3irdA1 LYS 118 HE2 0.02 0.00 -0.03 -0.04 2.99 2.93 3irdA1 LYS 118 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 3irdA1 HIS 119 H 0.12 0.83 -0.06 -0.55 8.41 8.75 3irdA1 HIS 119 HA -0.09 -0.04 0.49 -0.75 4.63 4.23 3irdA1 HIS 119 HB2 -0.13 -0.03 0.10 -0.04 3.26 3.16 3irdA1 HIS 119 HB3 -0.18 0.08 0.22 -0.04 3.20 3.28 3irdA1 HIS 119 HD2 -1.75 0.01 -0.11 -0.04 6.97 5.07 3irdA1 HIS 119 HE1 -0.17 -0.05 -0.18 -0.04 7.75 7.30 3irdA1 PHE 120 H 0.20 0.69 -0.04 -0.55 8.34 8.63 3irdA1 PHE 120 HA -0.15 0.01 0.32 -0.75 4.62 4.05 3irdA1 PHE 120 HB2 0.04 0.13 0.11 -0.04 3.15 3.40 3irdA1 PHE 120 HB3 0.02 0.00 -0.01 -0.04 3.06 3.03 3irdA1 PHE 120 HD2 0.08 0.08 -0.03 -0.04 7.28 7.37 3irdA1 PHE 120 HE2 0.12 -0.01 -0.09 -0.04 7.38 7.35 3irdA1 PHE 120 HZ 0.13 -0.04 -0.34 -0.04 7.32 7.03 3irdA1 LYS 121 H 0.10 0.56 -0.16 -0.55 8.42 8.36 3irdA1 LYS 121 HA 0.06 0.02 0.53 -0.75 4.32 4.17 3irdA1 LYS 121 HB2 0.04 0.06 0.12 -0.04 1.87 2.05 3irdA1 LYS 121 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 3irdA1 LYS 121 HG2 0.07 0.08 0.06 -0.04 1.46 1.63 3irdA1 LYS 121 HG3 0.04 -0.05 -0.02 -0.04 1.46 1.39 3irdA1 LYS 121 HD2 0.05 -0.02 0.03 -0.04 1.69 1.70 3irdA1 LYS 121 HD3 0.03 0.04 0.02 -0.04 1.68 1.73 3irdA1 LYS 121 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 3irdA1 LYS 121 HE3 0.03 -0.04 0.09 -0.04 2.99 3.02 3irdA1 ALA 122 H -0.04 0.47 -0.26 -0.55 8.40 8.02 3irdA1 ALA 122 HA -0.02 0.06 0.35 -0.75 4.34 3.98 3irdA1 ALA 122 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 3irdA1 VAL 123 H -0.17 0.42 -0.08 -0.55 8.24 7.86 3irdA1 VAL 123 HA -0.06 0.02 0.49 -0.75 4.13 3.83 3irdA1 VAL 123 HB -0.12 0.05 0.07 -0.04 2.12 2.09 3irdA1 VAL 123 HG13 0.01 0.00 -0.24 -0.04 0.97 0.70 3irdA1 VAL 123 HG23 -0.35 0.01 -0.05 -0.04 0.95 0.52 3irdA1 SER 124 H 0.03 0.59 -0.07 -0.55 8.46 8.46 3irdA1 SER 124 HA 0.04 0.03 0.34 -0.75 4.49 4.15 3irdA1 SER 124 HB2 0.07 0.06 0.12 -0.04 3.95 4.16 3irdA1 SER 124 HB3 0.04 0.00 0.13 -0.04 3.93 4.06 3irdA1 ASP 125 H 0.02 0.55 -0.05 -0.55 8.40 8.37 3irdA1 ASP 125 HA 0.01 -0.01 0.44 -0.75 4.63 4.32 3irdA1 ASP 125 HB2 0.00 0.10 0.12 -0.04 2.71 2.89 3irdA1 ASP 125 HB3 0.01 -0.06 0.02 -0.04 2.70 2.62 3irdA1 ALA 126 H 0.01 0.27 -0.74 -0.55 8.40 7.39 3irdA1 ALA 126 HA 0.01 -0.00 0.32 -0.75 4.34 3.91 3irdA1 ALA 126 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 3irdA1 VAL 127 H 0.02 0.58 -0.19 -0.55 8.24 8.10 3irdA1 VAL 127 HA 0.01 0.15 0.83 -0.75 4.13 4.37 3irdA1 VAL 127 HB 0.02 -0.14 0.06 -0.04 2.12 2.02 3irdA1 VAL 127 HG13 0.03 -0.00 -0.29 -0.04 0.97 0.67 3irdA1 VAL 127 HG23 0.03 0.01 -0.09 -0.04 0.95 0.87 3irdA1 SER 128 H 0.01 0.13 0.02 -0.55 8.46 8.07 3irdA1 SER 128 HA 0.01 0.18 0.65 -0.75 4.49 4.57 3irdA1 SER 128 HB2 0.00 -0.00 0.16 -0.04 3.95 4.07 3irdA1 SER 128 HB3 0.00 0.05 -0.08 -0.04 3.93 3.86 3irdA1 THR 129 H 0.02 0.17 -0.07 -0.55 8.28 7.84 3irdA1 THR 129 HA 0.01 0.27 0.75 -0.75 4.39 4.67 3irdA1 THR 129 HB 0.02 -0.12 -0.05 -0.04 4.32 4.13 3irdA1 THR 129 HG23 0.01 0.07 -0.33 -0.04 1.22 0.93 3irdA1 PRO 130 HA 0.03 0.22 0.54 -0.51 4.44 4.72 3irdA1 PRO 130 HB2 0.05 -0.10 0.09 -0.04 2.28 2.28 3irdA1 PRO 130 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 3irdA1 PRO 130 HG2 0.04 0.11 0.13 -0.04 2.03 2.26 3irdA1 PRO 130 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 3irdA1 PRO 130 HD2 0.02 0.26 0.21 -0.04 3.68 4.14 3irdA1 PRO 130 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 3irdA1 ILE 131 H 0.05 0.86 0.35 -0.55 8.25 8.96 3irdA1 ILE 131 HA 0.08 0.14 1.08 -0.75 4.18 4.72 3irdA1 ILE 131 HB 0.06 -0.03 -0.13 -0.04 1.89 1.74 3irdA1 ILE 131 HG12 0.08 -0.05 -0.16 -0.04 1.49 1.33 3irdA1 ILE 131 HG13 0.06 0.29 -0.28 -0.04 1.21 1.23 3irdA1 ILE 131 HG23 0.13 -0.05 -0.30 -0.04 0.93 0.67 3irdA1 ILE 131 HD13 0.09 -0.03 -0.16 -0.04 0.88 0.74 3irdA1 ILE 132 H 0.09 0.86 0.30 -0.55 8.25 8.95 3irdA1 ILE 132 HA 0.09 0.23 0.88 -0.75 4.18 4.62 3irdA1 ILE 132 HB 0.09 -0.08 0.06 -0.04 1.89 1.91 3irdA1 ILE 132 HG12 0.17 0.04 -0.25 -0.04 1.49 1.41 3irdA1 ILE 132 HG13 0.10 0.03 -0.29 -0.04 1.21 1.01 3irdA1 ILE 132 HG23 0.14 -0.02 -0.47 -0.04 0.93 0.53 3irdA1 ILE 132 HD13 0.02 -0.02 -0.27 -0.04 0.88 0.58 3irdA1 ILE 133 H 0.02 0.65 0.24 -0.55 8.25 8.61 3irdA1 ILE 133 HA 0.10 0.22 0.58 -0.75 4.18 4.32 3irdA1 ILE 133 HB -0.12 0.09 0.18 -0.04 1.89 2.00 3irdA1 ILE 133 HG12 -1.24 0.00 -0.03 -0.04 1.49 0.19 3irdA1 ILE 133 HG13 -0.25 0.02 -0.05 -0.04 1.21 0.89 3irdA1 ILE 133 HG23 -0.16 -0.04 -0.24 -0.04 0.93 0.44 3irdA1 ILE 133 HD13 -0.46 0.00 -0.07 -0.04 0.88 0.31 3irdA1 TYR 134 H 0.29 0.59 0.20 -0.55 8.29 8.82 3irdA1 TYR 134 HA 0.07 0.18 0.92 -0.75 4.56 4.99 3irdA1 TYR 134 HB2 0.10 0.04 -0.22 -0.04 3.06 2.94 3irdA1 TYR 134 HB3 0.14 -0.04 -0.17 -0.04 2.98 2.87 3irdA1 TYR 134 HD2 0.08 0.11 -0.07 -0.04 7.15 7.23 3irdA1 TYR 134 HE2 0.04 -0.02 -0.10 -0.04 6.85 6.72 3irdA1 ASN 135 H 0.22 0.77 0.30 -0.55 8.53 9.27 3irdA1 ASN 135 HA -0.03 0.11 0.94 -0.75 4.76 5.03 3irdA1 ASN 135 HB2 0.03 0.08 -0.02 -0.04 2.88 2.93 3irdA1 ASN 135 HB3 0.05 -0.08 0.21 -0.04 2.79 2.92 3irdA1 ASN 135 HD21 0.01 -0.01 0.03 -0.04 7.03 7.03 3irdA1 ASN 135 HD22 0.02 -0.08 0.01 -0.04 7.74 7.65 3irdA1 VAL 136 H -0.14 0.23 0.06 -0.55 8.24 7.84 3irdA1 VAL 136 HA -0.03 0.19 0.61 -0.75 4.13 4.14 3irdA1 VAL 136 HB -0.25 0.08 -0.26 -0.04 2.12 1.65 3irdA1 VAL 136 HG13 -0.52 -0.00 -0.02 -0.04 0.97 0.39 3irdA1 VAL 136 HG23 0.04 0.00 0.02 -0.04 0.95 0.97 3irdA1 PRO 137 HA -0.00 0.04 0.26 -0.51 4.44 4.23 3irdA1 PRO 137 HB2 0.00 0.11 -0.12 -0.04 2.28 2.23 3irdA1 PRO 137 HB3 0.00 0.02 -0.30 -0.04 2.02 1.70 3irdA1 PRO 137 HG2 -0.00 0.12 0.07 -0.04 2.03 2.18 3irdA1 PRO 137 HG3 0.00 0.01 0.03 -0.04 2.03 2.02 3irdA1 PRO 137 HD2 -0.01 0.19 -0.12 -0.04 3.68 3.71 3irdA1 PRO 137 HD3 -0.01 0.03 -0.11 -0.04 3.65 3.52 3irdA1 GLY 138 H -0.00 0.16 -0.28 -0.55 8.43 7.76 3irdA1 GLY 138 HA2 0.01 0.09 0.36 -0.51 4.01 3.96 3irdA1 GLY 138 HA3 0.01 0.06 0.25 -0.51 4.01 3.82 3irdA1 ARG 139 H -0.02 0.42 -0.20 -0.55 8.46 8.11 3irdA1 ARG 139 HA -0.00 0.24 0.95 -0.75 4.34 4.78 3irdA1 ARG 139 HB2 -0.06 0.04 0.11 -0.04 1.90 1.94 3irdA1 ARG 139 HB3 -0.06 -0.00 -0.01 -0.04 1.80 1.69 3irdA1 ARG 139 HG2 0.02 0.06 -0.03 -0.04 1.67 1.68 3irdA1 ARG 139 HG3 0.02 -0.07 -0.10 -0.04 1.67 1.49 3irdA1 ARG 139 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.16 3irdA1 ARG 139 HD3 0.00 0.01 -0.02 -0.04 3.22 3.18 3irdA1 THR 140 H -0.01 0.27 0.10 -0.55 8.28 8.09 3irdA1 THR 140 HA 0.12 0.12 0.53 -0.75 4.39 4.41 3irdA1 THR 140 HB 0.13 0.14 0.13 -0.04 4.32 4.68 3irdA1 THR 140 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 3irdA1 GLY 141 H 0.03 0.42 -0.13 -0.55 8.43 8.20 3irdA1 GLY 141 HA2 0.03 0.07 0.31 -0.51 4.01 3.90 3irdA1 GLY 141 HA3 0.05 0.09 0.65 -0.51 4.01 4.29 3irdA1 LEU 142 H 0.02 0.07 -0.20 -0.55 8.37 7.72 3irdA1 LEU 142 HA 0.01 0.19 0.86 -0.75 4.35 4.66 3irdA1 LEU 142 HB2 0.01 0.06 -0.29 -0.04 1.64 1.38 3irdA1 LEU 142 HB3 0.02 0.06 -0.07 -0.04 1.64 1.61 3irdA1 LEU 142 HG 0.03 -0.08 -0.37 -0.04 1.64 1.17 3irdA1 LEU 142 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 3irdA1 LEU 142 HD23 -0.02 -0.00 -0.15 -0.04 0.89 0.68 3irdA1 ASN 143 H 0.01 0.25 0.10 -0.55 8.53 8.36 3irdA1 ASN 143 HA 0.01 0.06 0.83 -0.75 4.76 4.90 3irdA1 ASN 143 HB2 0.01 0.01 -0.06 -0.04 2.88 2.80 3irdA1 ASN 143 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 3irdA1 ASN 143 HD21 0.00 -0.01 -0.11 -0.04 7.03 6.87 3irdA1 ASN 143 HD22 0.00 -0.01 -0.10 -0.04 7.74 7.59 3irdA1 ILE 144 H 0.02 0.13 0.09 -0.55 8.25 7.94 3irdA1 ILE 144 HA 0.03 0.07 0.78 -0.75 4.18 4.31 3irdA1 ILE 144 HB 0.08 0.02 0.01 -0.04 1.89 1.95 3irdA1 ILE 144 HG12 -0.01 0.08 -0.16 -0.04 1.49 1.36 3irdA1 ILE 144 HG13 0.04 -0.08 0.05 -0.04 1.21 1.17 3irdA1 ILE 144 HG23 0.00 0.00 -0.01 -0.04 0.93 0.88 3irdA1 ILE 144 HD13 -0.01 0.02 -0.13 -0.04 0.88 0.72 3irdA1 THR 145 H 0.01 0.06 0.14 -0.55 8.28 7.95 3irdA1 THR 145 HA 0.00 0.19 0.38 -0.75 4.39 4.21 3irdA1 THR 145 HB 0.00 0.06 0.14 -0.04 4.32 4.48 3irdA1 THR 145 HG23 0.01 0.04 0.03 -0.04 1.22 1.26 3irdA1 PRO 146 HA -0.01 0.14 0.54 -0.51 4.44 4.60 3irdA1 PRO 146 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 3irdA1 PRO 146 HB3 -0.01 0.13 -0.15 -0.04 2.02 1.95 3irdA1 PRO 146 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 3irdA1 PRO 146 HG3 -0.01 0.12 0.08 -0.04 2.03 2.18 3irdA1 PRO 146 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 3irdA1 PRO 146 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 3irdA1 GLY 147 H -0.00 0.11 -0.14 -0.55 8.43 7.85 3irdA1 GLY 147 HA2 -0.00 0.17 0.38 -0.51 4.01 4.04 3irdA1 GLY 147 HA3 -0.00 0.05 0.22 -0.51 4.01 3.77 3irdA1 THR 148 H 0.00 0.02 -0.30 -0.55 8.28 7.45 3irdA1 THR 148 HA 0.01 0.11 0.46 -0.75 4.39 4.22 3irdA1 THR 148 HB 0.01 0.01 0.08 -0.04 4.32 4.39 3irdA1 THR 148 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 3irdA1 LEU 149 H -0.02 0.35 -0.29 -0.55 8.37 7.87 3irdA1 LEU 149 HA -0.06 0.02 0.29 -0.75 4.35 3.85 3irdA1 LEU 149 HB2 -0.03 0.06 0.11 -0.04 1.64 1.74 3irdA1 LEU 149 HB3 -0.04 0.09 -0.09 -0.04 1.64 1.55 3irdA1 LEU 149 HG -0.04 -0.04 -0.15 -0.04 1.64 1.36 3irdA1 LEU 149 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 3irdA1 LEU 149 HD23 -0.11 0.00 -0.11 -0.04 0.89 0.63 3irdA1 LYS 150 H -0.02 0.56 -0.10 -0.55 8.42 8.30 3irdA1 LYS 150 HA -0.02 0.09 0.35 -0.75 4.32 3.99 3irdA1 LYS 150 HB2 -0.01 -0.00 0.01 -0.04 1.87 1.82 3irdA1 LYS 150 HB3 -0.01 0.02 0.10 -0.04 1.79 1.86 3irdA1 LYS 150 HG2 -0.01 -0.06 -0.07 -0.04 1.46 1.29 3irdA1 LYS 150 HG3 -0.01 -0.02 -0.26 -0.04 1.46 1.13 3irdA1 LYS 150 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 3irdA1 LYS 150 HD3 -0.01 0.02 -0.24 -0.04 1.68 1.40 3irdA1 LYS 150 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 3irdA1 LYS 150 HE3 -0.01 0.14 0.05 -0.04 2.99 3.13 3irdA1 GLU 151 H -0.00 0.38 -0.25 -0.55 8.60 8.17 3irdA1 GLU 151 HA 0.00 0.08 0.55 -0.75 4.29 4.16 3irdA1 GLU 151 HB2 0.01 -0.03 0.11 -0.04 2.09 2.13 3irdA1 GLU 151 HB3 0.01 0.06 0.15 -0.04 1.99 2.16 3irdA1 GLU 151 HG2 0.02 0.01 -0.15 -0.04 2.34 2.18 3irdA1 GLU 151 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 3irdA1 LEU 152 H -0.02 0.39 -0.19 -0.55 8.37 8.00 3irdA1 LEU 152 HA 0.01 0.01 0.43 -0.75 4.35 4.03 3irdA1 LEU 152 HB2 -0.07 0.05 0.11 -0.04 1.64 1.69 3irdA1 LEU 152 HB3 -0.06 -0.03 0.02 -0.04 1.64 1.53 3irdA1 LEU 152 HG 0.02 0.01 -0.02 -0.04 1.64 1.60 3irdA1 LEU 152 HD13 -0.04 -0.04 -0.16 -0.04 0.93 0.65 3irdA1 LEU 152 HD23 0.08 0.00 0.01 -0.04 0.89 0.94 3irdA1 CYS 153 H -0.02 0.45 -0.18 -0.55 8.50 8.20 3irdA1 CYS 153 HA -0.02 0.09 0.13 -0.75 4.58 4.03 3irdA1 CYS 153 HB2 -0.02 0.30 -0.03 -0.04 2.97 3.17 3irdA1 CYS 153 HB3 -0.03 -0.13 -0.06 -0.04 2.97 2.71 3irdA1 GLU 154 H -0.01 0.13 -0.62 -0.55 8.60 7.56 3irdA1 GLU 154 HA -0.00 0.08 0.52 -0.75 4.29 4.14 3irdA1 GLU 154 HB2 0.00 0.04 0.05 -0.04 2.09 2.14 3irdA1 GLU 154 HB3 0.00 -0.09 0.05 -0.04 1.99 1.92 3irdA1 ASP 155 H 0.00 0.45 -0.08 -0.55 8.40 8.22 3irdA1 ASP 155 HA 0.01 -0.08 0.47 -0.75 4.63 4.27 3irdA1 ASP 155 HB2 0.02 -0.04 0.17 -0.04 2.71 2.82 3irdA1 ASP 155 HB3 0.01 0.15 0.14 -0.04 2.70 2.96 3irdA1 LYS 156 H 0.01 0.02 0.17 -0.55 8.42 8.06 3irdA1 LYS 156 HA 0.01 0.19 0.32 -0.75 4.32 4.08 3irdA1 LYS 156 HB2 0.01 -0.03 0.15 -0.04 1.87 1.95 3irdA1 LYS 156 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 3irdA1 LYS 156 HG2 0.01 0.02 -0.12 -0.04 1.46 1.33 3irdA1 LYS 156 HG3 0.01 0.04 0.05 -0.04 1.46 1.51 3irdA1 ASN 157 H 0.02 -0.04 -0.13 -0.55 8.53 7.83 3irdA1 ASN 157 HA 0.02 0.19 0.54 -0.75 4.76 4.76 3irdA1 ASN 157 HB2 0.03 -0.11 -0.03 -0.04 2.88 2.74 3irdA1 ASN 157 HB3 0.03 0.16 -0.04 -0.04 2.79 2.91 3irdA1 ASN 157 HD21 0.02 0.50 -0.08 -0.04 7.03 7.42 3irdA1 ASN 157 HD22 0.03 -0.12 -0.04 -0.04 7.74 7.56 3irdA1 ILE 158 H 0.02 0.04 -0.27 -0.55 8.25 7.49 3irdA1 ILE 158 HA 0.02 0.03 0.64 -0.75 4.18 4.11 3irdA1 ILE 158 HB -0.00 0.19 0.07 -0.04 1.89 2.11 3irdA1 ILE 158 HG12 0.03 -0.05 -0.07 -0.04 1.49 1.37 3irdA1 ILE 158 HG13 0.04 -0.09 -0.05 -0.04 1.21 1.08 3irdA1 ILE 158 HG23 -0.06 -0.03 -0.16 -0.04 0.93 0.65 3irdA1 ILE 158 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.81 3irdA1 VAL 159 H 0.02 0.37 0.42 -0.55 8.24 8.50 3irdA1 VAL 159 HA -0.01 0.47 1.05 -0.75 4.13 4.89 3irdA1 VAL 159 HB 0.00 -0.06 0.10 -0.04 2.12 2.12 3irdA1 VAL 159 HG13 0.01 0.04 -0.18 -0.04 0.97 0.80 3irdA1 VAL 159 HG23 0.05 -0.03 -0.06 -0.04 0.95 0.87 3irdA1 ALA 160 H 0.01 0.22 0.25 -0.55 8.40 8.33 3irdA1 ALA 160 HA -0.03 0.28 0.82 -0.75 4.34 4.65 3irdA1 ALA 160 HB3 0.12 -0.01 -0.17 -0.04 1.41 1.31 3irdA1 VAL 161 H 0.01 0.71 0.32 -0.55 8.24 8.72 3irdA1 VAL 161 HA 0.06 0.28 0.88 -0.75 4.13 4.60 3irdA1 VAL 161 HB -0.02 0.04 -0.10 -0.04 2.12 2.00 3irdA1 VAL 161 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.87 3irdA1 VAL 161 HG23 0.04 -0.05 -0.25 -0.04 0.95 0.65 3irdA1 LYS 162 H 0.15 0.82 0.24 -0.55 8.42 9.08 3irdA1 LYS 162 HA 0.16 0.27 0.84 -0.75 4.32 4.84 3irdA1 LYS 162 HB2 0.05 0.05 -0.08 -0.04 1.87 1.85 3irdA1 LYS 162 HB3 0.11 -0.04 0.08 -0.04 1.79 1.89 3irdA1 LYS 162 HG2 0.10 -0.09 -0.37 -0.04 1.46 1.06 3irdA1 LYS 162 HG3 0.02 0.07 -0.23 -0.04 1.46 1.27 3irdA1 LYS 162 HD2 -0.29 0.03 -0.12 -0.04 1.69 1.27 3irdA1 LYS 162 HD3 -1.02 -0.06 -0.11 -0.04 1.68 0.45 3irdA1 LYS 162 HE2 -0.14 -0.05 -0.07 -0.04 2.99 2.68 3irdA1 LYS 162 HE3 -0.11 0.15 0.01 -0.04 2.99 2.99 3irdA1 GLU 163 H 0.10 0.74 0.15 -0.55 8.60 9.05 3irdA1 GLU 163 HA 0.09 0.11 0.57 -0.75 4.29 4.30 3irdA1 GLU 163 HB2 0.03 0.20 0.05 -0.04 2.09 2.34 3irdA1 GLU 163 HB3 0.02 -0.11 0.15 -0.04 1.99 2.02 3irdA1 GLU 163 HG2 0.02 0.07 -0.10 -0.04 2.34 2.29 3irdA1 GLU 163 HG3 0.00 0.06 -0.06 -0.04 2.34 2.31 3irdA1 ALA 164 H 0.12 0.82 0.38 -0.55 8.40 9.17 3irdA1 ALA 164 HA 0.04 0.06 0.90 -0.75 4.34 4.59 3irdA1 ALA 164 HB3 0.15 0.03 0.11 -0.04 1.41 1.66 3irdA1 SER 165 H 0.02 0.12 -0.08 -0.55 8.46 7.98 3irdA1 SER 165 HA 0.00 0.07 0.58 -0.75 4.49 4.39 3irdA1 SER 165 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 3irdA1 SER 165 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 3irdA1 GLY 166 H -0.01 0.07 -0.33 -0.55 8.43 7.61 3irdA1 GLY 166 HA2 -0.03 0.01 0.18 -0.51 4.01 3.66 3irdA1 GLY 166 HA3 -0.03 0.17 0.45 -0.51 4.01 4.09 3irdA1 ASN 167 H -0.01 0.00 -0.40 -0.55 8.53 7.58 3irdA1 ASN 167 HA -0.01 0.23 0.79 -0.75 4.76 5.02 3irdA1 ASN 167 HB2 -0.01 0.18 -0.10 -0.04 2.88 2.91 3irdA1 ASN 167 HB3 -0.01 -0.06 0.11 -0.04 2.79 2.79 3irdA1 ASN 167 HD21 -0.00 0.06 -0.01 -0.04 7.03 7.03 3irdA1 ASN 167 HD22 -0.00 0.07 -0.01 -0.04 7.74 7.75 3irdA1 ILE 168 H -0.02 0.32 0.08 -0.55 8.25 8.09 3irdA1 ILE 168 HA -0.02 0.06 0.23 -0.75 4.18 3.69 3irdA1 ILE 168 HB -0.02 0.04 0.04 -0.04 1.89 1.91 3irdA1 ILE 168 HG12 -0.03 0.06 -0.02 -0.04 1.49 1.46 3irdA1 ILE 168 HG13 -0.02 0.03 0.02 -0.04 1.21 1.19 3irdA1 ILE 168 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.84 3irdA1 ILE 168 HD13 -0.04 0.01 -0.13 -0.04 0.88 0.68 3irdA1 SER 169 H -0.01 0.05 -0.28 -0.55 8.46 7.67 3irdA1 SER 169 HA -0.01 0.16 0.40 -0.75 4.49 4.28 3irdA1 SER 169 HB2 -0.01 -0.07 0.04 -0.04 3.95 3.88 3irdA1 SER 169 HB3 -0.01 0.06 -0.06 -0.04 3.93 3.89 3irdA1 GLN 170 H -0.01 0.04 -0.21 -0.55 8.47 7.75 3irdA1 GLN 170 HA -0.01 0.08 0.55 -0.75 4.36 4.22 3irdA1 GLN 170 HB2 -0.00 -0.00 0.08 -0.04 2.15 2.18 3irdA1 GLN 170 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 3irdA1 GLN 170 HG2 -0.01 0.02 -0.19 -0.04 2.40 2.19 3irdA1 GLN 170 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.38 3irdA1 GLN 170 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 3irdA1 GLN 170 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 3irdA1 ILE 171 H -0.01 0.30 -0.20 -0.55 8.25 7.79 3irdA1 ILE 171 HA -0.02 0.02 0.41 -0.75 4.18 3.84 3irdA1 ILE 171 HB -0.02 0.03 0.10 -0.04 1.89 1.96 3irdA1 ILE 171 HG12 -0.02 0.03 -0.03 -0.04 1.49 1.43 3irdA1 ILE 171 HG13 -0.01 -0.00 -0.01 -0.04 1.21 1.14 3irdA1 ILE 171 HG23 -0.04 0.03 -0.14 -0.04 0.93 0.74 3irdA1 ILE 171 HD13 -0.01 -0.04 -0.14 -0.04 0.88 0.65 3irdA1 ALA 172 H -0.02 0.46 -0.06 -0.55 8.40 8.24 3irdA1 ALA 172 HA -0.02 0.12 0.56 -0.75 4.34 4.24 3irdA1 ALA 172 HB3 -0.01 0.03 0.14 -0.04 1.41 1.52 3irdA1 GLN 173 H -0.01 0.44 -0.16 -0.55 8.47 8.20 3irdA1 GLN 173 HA -0.01 0.04 0.44 -0.75 4.36 4.07 3irdA1 GLN 173 HB2 -0.01 0.08 0.24 -0.04 2.15 2.42 3irdA1 GLN 173 HB3 -0.01 -0.09 0.03 -0.04 2.02 1.91 3irdA1 GLN 173 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.38 3irdA1 GLN 173 HG3 -0.01 0.06 0.06 -0.04 2.39 2.46 3irdA1 GLN 173 HE21 -0.00 -0.06 -0.07 -0.04 6.97 6.80 3irdA1 GLN 173 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.64 3irdA1 ILE 174 H -0.02 0.47 -0.09 -0.55 8.25 8.06 3irdA1 ILE 174 HA -0.02 -0.05 0.44 -0.75 4.18 3.80 3irdA1 ILE 174 HB -0.02 0.16 0.13 -0.04 1.89 2.11 3irdA1 ILE 174 HG12 -0.02 -0.08 0.00 -0.04 1.49 1.35 3irdA1 ILE 174 HG13 -0.01 0.10 0.09 -0.04 1.21 1.35 3irdA1 ILE 174 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.68 3irdA1 ILE 174 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 3irdA1 LYS 175 H -0.03 0.43 -0.16 -0.55 8.42 8.11 3irdA1 LYS 175 HA -0.04 0.11 0.42 -0.75 4.32 4.06 3irdA1 LYS 175 HB2 -0.04 -0.03 0.12 -0.04 1.87 1.88 3irdA1 LYS 175 HB3 -0.03 0.01 0.23 -0.04 1.79 1.97 3irdA1 LYS 175 HG2 -0.03 0.42 0.17 -0.04 1.46 1.97 3irdA1 LYS 175 HG3 -0.03 -0.08 -0.09 -0.04 1.46 1.22 3irdA1 LYS 175 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.61 3irdA1 LYS 175 HD3 -0.04 -0.06 0.16 -0.04 1.68 1.70 3irdA1 LYS 175 HE2 -0.06 -0.13 -0.03 -0.04 2.99 2.73 3irdA1 LYS 175 HE3 -0.06 0.00 -0.08 -0.04 2.99 2.81 3irdA1 ALA 176 H -0.02 0.65 0.05 -0.55 8.40 8.53 3irdA1 ALA 176 HA -0.02 0.03 0.45 -0.75 4.34 4.05 3irdA1 ALA 176 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.42 3irdA1 LEU 177 H -0.02 0.35 -0.39 -0.55 8.37 7.77 3irdA1 LEU 177 HA -0.01 0.06 0.49 -0.75 4.35 4.13 3irdA1 LEU 177 HB2 -0.01 0.13 0.11 -0.04 1.64 1.82 3irdA1 LEU 177 HB3 -0.01 0.01 0.07 -0.04 1.64 1.66 3irdA1 LEU 177 HG -0.01 0.01 -0.08 -0.04 1.64 1.51 3irdA1 LEU 177 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 3irdA1 LEU 177 HD23 -0.01 -0.05 -0.20 -0.04 0.89 0.60 3irdA1 CYS 178 H -0.02 0.74 0.12 -0.55 8.50 8.79 3irdA1 CYS 178 HA -0.02 0.08 0.51 -0.75 4.58 4.40 3irdA1 CYS 178 HB2 -0.03 0.16 0.01 -0.04 2.97 3.07 3irdA1 CYS 178 HB3 -0.03 -0.03 -0.10 -0.04 2.97 2.77 3irdA1 GLY 179 H -0.02 0.44 -0.08 -0.55 8.43 8.22 3irdA1 GLY 179 HA2 -0.02 0.14 0.34 -0.51 4.01 3.96 3irdA1 GLY 179 HA3 -0.02 -0.06 0.24 -0.51 4.01 3.67 3irdA1 ASP 180 H -0.02 0.12 0.17 -0.55 8.40 8.11 3irdA1 ASP 180 HA -0.04 0.17 0.59 -0.75 4.63 4.60 3irdA1 ASP 180 HB2 -0.03 0.03 0.18 -0.04 2.71 2.86 3irdA1 ASP 180 HB3 -0.02 -0.02 0.08 -0.04 2.70 2.69 3irdA1 LYS 181 H -0.03 0.48 -0.36 -0.55 8.42 7.96 3irdA1 LYS 181 HA -0.02 0.16 0.80 -0.75 4.32 4.50 3irdA1 LYS 181 HB2 -0.02 0.04 0.01 -0.04 1.87 1.85 3irdA1 LYS 181 HB3 -0.02 0.13 0.10 -0.04 1.79 1.96 3irdA1 LYS 181 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.36 3irdA1 LYS 181 HG3 -0.01 -0.05 -0.03 -0.04 1.46 1.33 3irdA1 LYS 181 HD2 -0.01 0.06 -0.01 -0.04 1.69 1.70 3irdA1 LYS 181 HD3 -0.02 0.05 -0.19 -0.04 1.68 1.48 3irdA1 LYS 181 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3irdA1 LYS 181 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3irdA1 LEU 182 H -0.04 0.23 -0.32 -0.55 8.37 7.68 3irdA1 LEU 182 HA -0.05 0.30 0.48 -0.75 4.35 4.33 3irdA1 LEU 182 HB2 -0.04 0.06 -0.41 -0.04 1.64 1.21 3irdA1 LEU 182 HB3 -0.05 -0.07 -0.12 -0.04 1.64 1.36 3irdA1 LEU 182 HG -0.05 0.06 -0.37 -0.04 1.64 1.24 3irdA1 LEU 182 HD13 -0.04 0.01 -0.37 -0.04 0.93 0.50 3irdA1 LEU 182 HD23 -0.04 -0.05 -0.22 -0.04 0.89 0.53 3irdA1 ASP 183 H -0.08 0.82 0.32 -0.55 8.40 8.91 3irdA1 ASP 183 HA -0.18 0.13 0.52 -0.75 4.63 4.35 3irdA1 ASP 183 HB2 -0.24 -0.12 0.08 -0.04 2.71 2.38 3irdA1 ASP 183 HB3 -0.49 -0.05 -0.01 -0.04 2.70 2.11 3irdA1 ILE 184 H -0.24 0.26 0.21 -0.55 8.25 7.93 3irdA1 ILE 184 HA -0.13 0.21 1.14 -0.75 4.18 4.65 3irdA1 ILE 184 HB -0.12 0.02 0.08 -0.04 1.89 1.82 3irdA1 ILE 184 HG12 -0.06 -0.06 -0.11 -0.04 1.49 1.22 3irdA1 ILE 184 HG13 -0.09 0.21 -0.26 -0.04 1.21 1.03 3irdA1 ILE 184 HG23 -0.05 -0.05 -0.21 -0.04 0.93 0.58 3irdA1 ILE 184 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 3irdA1 TYR 185 H 0.02 0.95 0.34 -0.55 8.29 9.05 3irdA1 TYR 185 HA -0.06 0.20 0.84 -0.75 4.56 4.78 3irdA1 TYR 185 HB2 -0.01 -0.06 -0.02 -0.04 3.06 2.93 3irdA1 TYR 185 HB3 0.01 -0.07 -0.22 -0.04 2.98 2.66 3irdA1 TYR 185 HD2 -0.11 -0.08 -0.38 -0.04 7.15 6.53 3irdA1 TYR 185 HE2 -0.65 0.08 -0.27 -0.04 6.85 5.97 3irdA1 SER 186 H 0.07 0.68 0.33 -0.55 8.46 8.99 3irdA1 SER 186 HA 0.03 0.08 0.72 -0.75 4.49 4.57 3irdA1 SER 186 HB2 -0.02 0.07 0.10 -0.04 3.95 4.06 3irdA1 SER 186 HB3 0.02 0.07 0.15 -0.04 3.93 4.13 3irdA1 GLY 187 H 0.04 0.58 0.18 -0.55 8.43 8.70 3irdA1 GLY 187 HA2 0.03 0.23 0.71 -0.51 4.01 4.47 3irdA1 GLY 187 HA3 0.09 -0.02 0.04 -0.51 4.01 3.60 3irdA1 ASN 188 H -0.01 0.16 -0.15 -0.55 8.53 7.98 3irdA1 ASN 188 HA -0.12 0.17 0.79 -0.75 4.76 4.85 3irdA1 ASN 188 HB2 -0.08 -0.02 0.03 -0.04 2.88 2.78 3irdA1 ASN 188 HB3 -0.17 -0.05 -0.01 -0.04 2.79 2.52 3irdA1 ASN 188 HD21 -0.04 0.18 -0.14 -0.04 7.03 6.99 3irdA1 ASN 188 HD22 -0.05 -0.11 -0.09 -0.04 7.74 7.45 3irdA1 ASP 189 H -0.08 0.22 0.09 -0.55 8.40 8.08 3irdA1 ASP 189 HA 0.00 0.14 0.37 -0.75 4.63 4.38 3irdA1 ASP 189 HB2 0.06 0.07 0.08 -0.04 2.71 2.88 3irdA1 ASP 189 HB3 0.03 0.11 -0.02 -0.04 2.70 2.79 3irdA1 ASP 190 H -0.10 0.10 -0.16 -0.55 8.40 7.69 3irdA1 ASP 190 HA -0.03 0.18 0.45 -0.75 4.63 4.48 3irdA1 ASP 190 HB2 -0.03 0.08 0.12 -0.04 2.71 2.83 3irdA1 ASP 190 HB3 -0.05 0.01 0.02 -0.04 2.70 2.64 3irdA1 GLN 191 H -0.05 0.22 -0.97 -0.55 8.47 7.13 3irdA1 GLN 191 HA -0.04 0.23 0.78 -0.75 4.36 4.58 3irdA1 GLN 191 HB2 -0.05 0.01 -0.01 -0.04 2.15 2.06 3irdA1 GLN 191 HB3 -0.04 -0.03 0.09 -0.04 2.02 1.99 3irdA1 GLN 191 HG2 -0.04 0.12 -0.16 -0.04 2.40 2.27 3irdA1 GLN 191 HG3 -0.06 -0.13 -0.50 -0.04 2.39 1.65 3irdA1 GLN 191 HE21 -0.05 -0.01 0.02 -0.04 6.97 6.90 3irdA1 GLN 191 HE22 -0.05 0.07 -0.07 -0.04 7.69 7.60 3irdA1 ILE 192 H -0.03 0.35 -0.13 -0.55 8.25 7.89 3irdA1 ILE 192 HA -0.04 0.04 0.43 -0.75 4.18 3.85 3irdA1 ILE 192 HB -0.02 0.03 0.09 -0.04 1.89 1.95 3irdA1 ILE 192 HG12 0.01 -0.03 -0.05 -0.04 1.49 1.38 3irdA1 ILE 192 HG13 -0.01 -0.02 0.14 -0.04 1.21 1.28 3irdA1 ILE 192 HG23 -0.03 0.02 -0.19 -0.04 0.93 0.69 3irdA1 ILE 192 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 3irdA1 ILE 193 H -0.06 0.12 -0.12 -0.55 8.25 7.64 3irdA1 ILE 193 HA -0.29 0.08 0.27 -0.75 4.18 3.49 3irdA1 ILE 193 HB -0.04 0.02 0.05 -0.04 1.89 1.88 3irdA1 ILE 193 HG12 -0.02 -0.09 0.01 -0.04 1.49 1.35 3irdA1 ILE 193 HG13 0.02 0.04 -0.01 -0.04 1.21 1.21 3irdA1 ILE 193 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.77 3irdA1 ILE 193 HD13 0.06 0.04 -0.20 -0.04 0.88 0.74 3irdA1 PRO 194 HA -0.09 0.09 0.34 -0.51 4.44 4.27 3irdA1 PRO 194 HB2 -0.05 -0.00 -0.02 -0.04 2.28 2.17 3irdA1 PRO 194 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 3irdA1 PRO 194 HG2 -0.06 0.14 0.01 -0.04 2.03 2.08 3irdA1 PRO 194 HG3 -0.04 0.06 0.03 -0.04 2.03 2.04 3irdA1 PRO 194 HD2 -0.06 -0.08 -0.33 -0.04 3.68 3.16 3irdA1 PRO 194 HD3 -0.05 0.14 0.02 -0.04 3.65 3.72 3irdA1 ILE 195 H -0.10 0.44 -0.31 -0.55 8.25 7.73 3irdA1 ILE 195 HA -0.08 0.04 0.55 -0.75 4.18 3.94 3irdA1 ILE 195 HB -0.06 0.19 0.19 -0.04 1.89 2.17 3irdA1 ILE 195 HG12 -0.04 -0.04 -0.03 -0.04 1.49 1.34 3irdA1 ILE 195 HG13 -0.05 -0.03 -0.04 -0.04 1.21 1.05 3irdA1 ILE 195 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 3irdA1 ILE 195 HD13 -0.02 -0.03 0.03 -0.04 0.88 0.82 3irdA1 LEU 196 H -0.20 0.62 0.10 -0.55 8.37 8.35 3irdA1 LEU 196 HA -0.14 0.12 0.44 -0.75 4.35 4.02 3irdA1 LEU 196 HB2 -0.68 0.03 0.03 -0.04 1.64 0.98 3irdA1 LEU 196 HB3 -0.25 0.07 -0.04 -0.04 1.64 1.38 3irdA1 LEU 196 HG -0.14 0.02 -0.07 -0.04 1.64 1.41 3irdA1 LEU 196 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.75 3irdA1 LEU 196 HD23 -0.05 -0.02 -0.21 -0.04 0.89 0.57 3irdA1 ALA 197 H -0.36 0.46 -0.32 -0.55 8.40 7.63 3irdA1 ALA 197 HA 0.00 0.07 0.37 -0.75 4.34 4.02 3irdA1 ALA 197 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.33 3irdA1 LEU 198 H -0.08 0.31 -0.20 -0.55 8.37 7.85 3irdA1 LEU 198 HA -0.02 0.11 0.75 -0.75 4.35 4.45 3irdA1 LEU 198 HB2 -0.05 0.02 0.13 -0.04 1.64 1.70 3irdA1 LEU 198 HB3 -0.03 -0.04 0.15 -0.04 1.64 1.68 3irdA1 LEU 198 HG -0.03 0.04 0.03 -0.04 1.64 1.64 3irdA1 LEU 198 HD13 -0.03 -0.05 0.00 -0.04 0.93 0.81 3irdA1 LEU 198 HD23 -0.02 -0.01 0.06 -0.04 0.89 0.88 3irdA1 GLY 199 H -0.04 0.46 -0.46 -0.55 8.43 7.84 3irdA1 GLY 199 HA2 -0.02 0.04 0.29 -0.51 4.01 3.81 3irdA1 GLY 199 HA3 -0.04 0.11 0.77 -0.51 4.01 4.35 3irdA1 GLY 200 H -0.08 0.34 0.05 -0.55 8.43 8.19 3irdA1 GLY 200 HA2 -0.15 0.00 0.58 -0.51 4.01 3.94 3irdA1 GLY 200 HA3 -0.11 -0.13 0.17 -0.51 4.01 3.43 3irdA1 ILE 201 H -0.29 0.52 0.37 -0.55 8.25 8.29 3irdA1 ILE 201 HA -0.10 0.27 1.02 -0.75 4.18 4.63 3irdA1 ILE 201 HB -0.17 -0.04 0.22 -0.04 1.89 1.87 3irdA1 ILE 201 HG12 -0.46 -0.07 0.06 -0.04 1.49 0.98 3irdA1 ILE 201 HG13 -0.78 -0.04 -0.10 -0.04 1.21 0.25 3irdA1 ILE 201 HG23 -0.13 0.05 -0.04 -0.04 0.93 0.77 3irdA1 ILE 201 HD13 -0.38 0.03 -0.01 -0.04 0.88 0.48 3irdA1 GLY 202 H -0.09 0.19 0.21 -0.55 8.43 8.19 3irdA1 GLY 202 HA2 0.07 -0.01 0.26 -0.51 4.01 3.82 3irdA1 GLY 202 HA3 0.17 0.26 0.73 -0.51 4.01 4.67 3irdA1 VAL 203 H 0.26 0.75 0.28 -0.55 8.24 8.97 3irdA1 VAL 203 HA 0.14 0.15 0.88 -0.75 4.13 4.55 3irdA1 VAL 203 HB 0.06 -0.00 -0.18 -0.04 2.12 1.95 3irdA1 VAL 203 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.90 3irdA1 VAL 203 HG23 0.04 -0.02 -0.39 -0.04 0.95 0.54 3irdA1 ILE 204 H 0.07 0.48 0.11 -0.55 8.25 8.36 3irdA1 ILE 204 HA -0.02 0.40 0.82 -0.75 4.18 4.63 3irdA1 ILE 204 HB -0.07 -0.05 0.05 -0.04 1.89 1.78 3irdA1 ILE 204 HG12 -0.10 0.06 -0.17 -0.04 1.49 1.25 3irdA1 ILE 204 HG13 -0.03 -0.02 -0.33 -0.04 1.21 0.79 3irdA1 ILE 204 HG23 -0.13 -0.01 -0.25 -0.04 0.93 0.49 3irdA1 ILE 204 HD13 -0.16 -0.01 -0.21 -0.04 0.88 0.46 3irdA1 SER 205 H -0.04 0.70 0.23 -0.55 8.46 8.80 3irdA1 SER 205 HA 0.04 0.08 0.19 -0.75 4.49 4.05 3irdA1 SER 205 HB2 0.03 0.09 -0.26 -0.04 3.95 3.78 3irdA1 SER 205 HB3 -0.00 0.13 -0.12 -0.04 3.93 3.90 3irdA1 VAL 206 H 0.12 0.12 0.17 -0.55 8.24 8.09 3irdA1 VAL 206 HA 0.04 0.28 0.82 -0.75 4.13 4.52 3irdA1 VAL 206 HB 0.26 -0.07 0.14 -0.04 2.12 2.41 3irdA1 VAL 206 HG13 -0.08 0.04 -0.08 -0.04 0.97 0.81 3irdA1 VAL 206 HG23 0.22 0.03 0.04 -0.04 0.95 1.20 3irdA1 LEU 207 H 0.10 0.02 0.05 -0.55 8.37 8.00 3irdA1 LEU 207 HA 0.05 0.16 0.33 -0.75 4.35 4.13 3irdA1 LEU 207 HB2 0.08 -0.01 0.07 -0.04 1.64 1.75 3irdA1 LEU 207 HB3 0.06 -0.05 0.02 -0.04 1.64 1.63 3irdA1 LEU 207 HG 0.02 0.02 -0.17 -0.04 1.64 1.47 3irdA1 LEU 207 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.82 3irdA1 LEU 207 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.76 3irdA1 ALA 208 H 0.05 -0.01 -0.51 -0.55 8.40 7.38 3irdA1 ALA 208 HA 0.06 0.07 0.09 -0.75 4.34 3.80 3irdA1 ALA 208 HB3 0.01 0.03 -0.11 -0.04 1.41 1.29 3irdA1 ASN 209 H 0.09 0.40 -0.56 -0.55 8.53 7.92 3irdA1 ASN 209 HA 0.35 0.06 0.37 -0.75 4.76 4.79 3irdA1 ASN 209 HB2 0.08 0.13 0.08 -0.04 2.88 3.13 3irdA1 ASN 209 HB3 0.13 -0.00 -0.02 -0.04 2.79 2.85 3irdA1 ASN 209 HD21 0.01 0.55 0.15 -0.04 7.03 7.70 3irdA1 ASN 209 HD22 0.03 0.16 0.22 -0.04 7.74 8.11 3irdA1 VAL 210 H 0.15 0.24 -0.40 -0.55 8.24 7.69 3irdA1 VAL 210 HA 0.33 0.28 0.98 -0.75 4.13 4.96 3irdA1 VAL 210 HB 0.12 0.06 -0.02 -0.04 2.12 2.23 3irdA1 VAL 210 HG13 0.07 -0.02 -0.18 -0.04 0.97 0.79 3irdA1 VAL 210 HG23 0.07 -0.02 -0.05 -0.04 0.95 0.91 3irdA1 ILE 211 H 0.12 0.27 0.01 -0.55 8.25 8.10 3irdA1 ILE 211 HA 0.15 0.29 0.73 -0.75 4.18 4.59 3irdA1 ILE 211 HB 0.16 -0.14 0.16 -0.04 1.89 2.03 3irdA1 ILE 211 HG12 0.06 0.05 -0.02 -0.04 1.49 1.54 3irdA1 ILE 211 HG13 0.07 -0.15 -0.01 -0.04 1.21 1.08 3irdA1 ILE 211 HG23 0.25 0.04 -0.14 -0.04 0.93 1.03 3irdA1 ILE 211 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 3irdA1 PRO 212 HA -0.01 -0.13 0.44 -0.51 4.44 4.23 3irdA1 PRO 212 HB2 -0.25 0.11 -0.07 -0.04 2.28 2.02 3irdA1 PRO 212 HB3 -0.06 0.06 0.08 -0.04 2.02 2.07 3irdA1 PRO 212 HG2 -0.73 -0.00 0.02 -0.04 2.03 1.27 3irdA1 PRO 212 HG3 -1.72 0.11 -0.06 -0.04 2.03 0.33 3irdA1 PRO 212 HD2 -0.10 0.22 -0.24 -0.04 3.68 3.51 3irdA1 PRO 212 HD3 -0.12 0.29 -0.26 -0.04 3.65 3.52 3irdA1 GLU 213 H -0.10 0.18 -0.20 -0.55 8.60 7.93 3irdA1 GLU 213 HA 0.01 0.25 0.44 -0.75 4.29 4.24 3irdA1 GLU 213 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 3irdA1 GLU 213 HB3 0.03 -0.01 -0.02 -0.04 1.99 1.95 3irdA1 GLU 213 HG2 -0.13 0.04 0.10 -0.04 2.34 2.31 3irdA1 GLU 213 HG3 -0.03 0.01 0.04 -0.04 2.34 2.31 3irdA1 ASP 214 H 0.07 0.26 -0.22 -0.55 8.40 7.95 3irdA1 ASP 214 HA 0.08 0.07 0.39 -0.75 4.63 4.41 3irdA1 ASP 214 HB2 0.12 0.12 0.12 -0.04 2.71 3.03 3irdA1 ASP 214 HB3 0.11 -0.04 -0.05 -0.04 2.70 2.68 3irdA1 VAL 215 H 0.06 0.38 -0.20 -0.55 8.24 7.93 3irdA1 VAL 215 HA 0.05 0.01 0.24 -0.75 4.13 3.67 3irdA1 VAL 215 HB 0.05 0.13 0.04 -0.04 2.12 2.30 3irdA1 VAL 215 HG13 0.05 -0.04 -0.14 -0.04 0.97 0.81 3irdA1 VAL 215 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.75 3irdA1 HIS 216 H 0.13 0.65 -0.06 -0.55 8.41 8.59 3irdA1 HIS 216 HA 0.03 -0.10 0.53 -0.75 4.63 4.34 3irdA1 HIS 216 HB2 -0.01 -0.02 0.11 -0.04 3.26 3.30 3irdA1 HIS 216 HB3 -0.01 0.14 0.12 -0.04 3.20 3.41 3irdA1 HIS 216 HD2 -0.00 -0.01 -0.08 -0.04 6.97 6.83 3irdA1 HIS 216 HE1 0.02 0.01 0.03 -0.04 7.75 7.77 3irdA1 ASN 217 H 0.07 0.65 -0.12 -0.55 8.53 8.58 3irdA1 ASN 217 HA -0.21 0.03 0.41 -0.75 4.76 4.24 3irdA1 ASN 217 HB2 0.04 0.08 0.14 -0.04 2.88 3.10 3irdA1 ASN 217 HB3 0.01 -0.08 0.00 -0.04 2.79 2.68 3irdA1 ASN 217 HD21 0.14 0.05 -0.01 -0.04 7.03 7.17 3irdA1 ASN 217 HD22 -0.00 -0.08 0.03 -0.04 7.74 7.64 3irdA1 MET 218 H 0.01 0.57 -0.22 -0.55 8.47 8.29 3irdA1 MET 218 HA 0.03 -0.02 0.41 -0.75 4.52 4.19 3irdA1 MET 218 HB2 0.04 0.09 0.11 -0.04 2.15 2.35 3irdA1 MET 218 HB3 0.03 0.04 0.11 -0.04 2.03 2.17 3irdA1 MET 218 HG2 0.04 -0.05 -0.18 -0.04 2.63 2.40 3irdA1 MET 218 HG3 0.05 0.14 0.07 -0.04 2.56 2.77 3irdA1 MET 218 HE3 0.03 0.02 -0.20 -0.04 2.10 1.91 3irdA1 CYS 219 H -0.01 0.43 -0.17 -0.55 8.50 8.20 3irdA1 CYS 219 HA 0.04 -0.01 0.45 -0.75 4.58 4.31 3irdA1 CYS 219 HB2 -0.02 0.13 0.17 -0.04 2.97 3.21 3irdA1 CYS 219 HB3 0.03 0.02 -0.01 -0.04 2.97 2.97 3irdA1 GLU 220 H -0.20 0.64 0.03 -0.55 8.60 8.53 3irdA1 GLU 220 HA -0.06 0.04 0.39 -0.75 4.29 3.91 3irdA1 GLU 220 HB2 -0.45 0.09 0.13 -0.04 2.09 1.81 3irdA1 GLU 220 HB3 -0.21 -0.03 0.14 -0.04 1.99 1.85 3irdA1 GLU 220 HG2 -0.04 -0.02 -0.05 -0.04 2.34 2.19 3irdA1 GLU 220 HG3 -0.04 -0.04 -0.07 -0.04 2.34 2.16 3irdA1 LEU 221 H -0.05 0.68 -0.05 -0.55 8.37 8.40 3irdA1 LEU 221 HA -0.03 -0.01 0.45 -0.75 4.35 4.01 3irdA1 LEU 221 HB2 0.02 0.10 0.09 -0.04 1.64 1.80 3irdA1 LEU 221 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 3irdA1 LEU 221 HG -0.02 0.07 0.06 -0.04 1.64 1.71 3irdA1 LEU 221 HD13 0.01 -0.04 -0.20 -0.04 0.93 0.65 3irdA1 LEU 221 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 3irdA1 TYR 222 H 0.11 0.60 -0.19 -0.55 8.29 8.26 3irdA1 TYR 222 HA -0.02 -0.10 0.20 -0.75 4.56 3.90 3irdA1 TYR 222 HB2 -0.01 0.00 0.07 -0.04 3.06 3.08 3irdA1 TYR 222 HB3 -0.02 0.06 0.07 -0.04 2.98 3.05 3irdA1 TYR 222 HD2 -0.02 0.04 -0.23 -0.04 7.15 6.91 3irdA1 TYR 222 HE2 -0.01 0.05 -0.11 -0.04 6.85 6.74 3irdA1 LEU 223 H 0.11 0.68 -0.04 -0.55 8.37 8.57 3irdA1 LEU 223 HA 0.09 0.05 0.35 -0.75 4.35 4.09 3irdA1 LEU 223 HB2 0.02 0.06 0.08 -0.04 1.64 1.76 3irdA1 LEU 223 HB3 0.02 -0.02 0.09 -0.04 1.64 1.70 3irdA1 LEU 223 HG 0.09 0.10 0.09 -0.04 1.64 1.88 3irdA1 LEU 223 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.81 3irdA1 LEU 223 HD23 0.09 -0.01 -0.00 -0.04 0.89 0.93 3irdA1 ASN 224 H -0.03 0.36 -0.44 -0.55 8.53 7.87 3irdA1 ASN 224 HA -0.03 0.18 0.78 -0.75 4.76 4.94 3irdA1 ASN 224 HB2 -0.03 0.10 0.13 -0.04 2.88 3.04 3irdA1 ASN 224 HB3 -0.03 -0.10 0.15 -0.04 2.79 2.77 3irdA1 ASN 224 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 3irdA1 ASN 224 HD22 -0.02 0.01 0.07 -0.04 7.74 7.77 3irdA1 GLY 225 H -0.16 0.53 -0.31 -0.55 8.43 7.95 3irdA1 GLY 225 HA2 -0.18 0.01 0.34 -0.51 4.01 3.67 3irdA1 GLY 225 HA3 -0.09 0.13 0.72 -0.51 4.01 4.25 3irdA1 LYS 226 H -0.11 0.46 -0.19 -0.55 8.42 8.03 3irdA1 LYS 226 HA -0.08 0.08 0.71 -0.75 4.32 4.28 3irdA1 LYS 226 HB2 -0.04 0.07 0.17 -0.04 1.87 2.02 3irdA1 LYS 226 HB3 -0.03 -0.16 0.14 -0.04 1.79 1.69 3irdA1 LYS 226 HG2 -0.04 0.01 -0.08 -0.04 1.46 1.31 3irdA1 LYS 226 HG3 -0.04 0.14 -0.10 -0.04 1.46 1.42 3irdA1 VAL 227 H -0.17 0.48 -0.12 -0.55 8.24 7.89 3irdA1 VAL 227 HA -0.22 0.08 0.09 -0.75 4.13 3.33 3irdA1 VAL 227 HB -0.13 -0.03 0.04 -0.04 2.12 1.96 3irdA1 VAL 227 HG13 -0.89 0.06 -0.03 -0.04 0.97 0.06 3irdA1 VAL 227 HG23 -0.09 0.03 0.01 -0.04 0.95 0.86 3irdA1 ASN 228 H -0.04 0.15 -0.14 -0.55 8.53 7.95 3irdA1 ASN 228 HA 0.02 0.10 0.49 -0.75 4.76 4.61 3irdA1 ASN 228 HB2 -0.01 0.02 0.06 -0.04 2.88 2.90 3irdA1 ASN 228 HB3 0.01 0.03 -0.01 -0.04 2.79 2.78 3irdA1 ASN 228 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 3irdA1 ASN 228 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 3irdA1 GLU 229 H -0.01 0.15 -0.21 -0.55 8.60 7.98 3irdA1 GLU 229 HA 0.01 0.06 0.39 -0.75 4.29 4.01 3irdA1 GLU 229 HB2 -0.00 0.13 0.09 -0.04 2.09 2.26 3irdA1 GLU 229 HB3 0.01 0.03 0.04 -0.04 1.99 2.02 3irdA1 GLU 229 HG2 -0.00 0.06 0.02 -0.04 2.34 2.37 3irdA1 GLU 229 HG3 0.00 -0.00 -0.00 -0.04 2.34 2.30 3irdA1 ALA 230 H 0.03 0.41 -0.31 -0.55 8.40 7.98 3irdA1 ALA 230 HA 0.05 0.03 0.38 -0.75 4.34 4.05 3irdA1 ALA 230 HB3 0.14 0.03 0.04 -0.04 1.41 1.59 3irdA1 LEU 231 H 0.08 0.54 -0.11 -0.55 8.37 8.32 3irdA1 LEU 231 HA 0.06 -0.06 0.37 -0.75 4.35 3.97 3irdA1 LEU 231 HB2 0.08 0.05 0.13 -0.04 1.64 1.86 3irdA1 LEU 231 HB3 0.05 0.10 0.21 -0.04 1.64 1.96 3irdA1 LEU 231 HG 0.04 -0.00 -0.18 -0.04 1.64 1.45 3irdA1 LEU 231 HD13 0.03 -0.03 0.05 -0.04 0.93 0.94 3irdA1 LEU 231 HD23 0.03 0.00 -0.02 -0.04 0.89 0.87 3irdA1 LYS 232 H 0.04 0.49 -0.34 -0.55 8.42 8.05 3irdA1 LYS 232 HA 0.04 -0.02 0.30 -0.75 4.32 3.88 3irdA1 LYS 232 HB2 0.03 0.00 0.09 -0.04 1.87 1.95 3irdA1 LYS 232 HB3 0.03 0.17 0.13 -0.04 1.79 2.08 3irdA1 LYS 232 HG2 0.04 -0.01 -0.24 -0.04 1.46 1.21 3irdA1 LYS 232 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 3irdA1 LYS 232 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 3irdA1 LYS 232 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 3irdA1 LYS 232 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3irdA1 LYS 232 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 3irdA1 ILE 233 H 0.05 0.40 -0.14 -0.55 8.25 8.01 3irdA1 ILE 233 HA 0.09 0.04 0.52 -0.75 4.18 4.08 3irdA1 ILE 233 HB 0.06 0.10 0.14 -0.04 1.89 2.14 3irdA1 ILE 233 HG12 0.06 -0.02 0.03 -0.04 1.49 1.52 3irdA1 ILE 233 HG13 0.05 0.17 0.09 -0.04 1.21 1.47 3irdA1 ILE 233 HG23 0.09 0.01 -0.06 -0.04 0.93 0.93 3irdA1 ILE 233 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.81 3irdA1 GLN 234 H 0.05 0.47 -0.18 -0.55 8.47 8.26 3irdA1 GLN 234 HA 0.03 -0.03 0.32 -0.75 4.36 3.93 3irdA1 GLN 234 HB2 0.02 -0.05 0.08 -0.04 2.15 2.16 3irdA1 GLN 234 HB3 0.03 0.20 0.21 -0.04 2.02 2.42 3irdA1 GLN 234 HG2 0.00 -0.02 -0.03 -0.04 2.40 2.31 3irdA1 GLN 234 HG3 0.01 0.02 -0.23 -0.04 2.39 2.15 3irdA1 GLN 234 HE21 -0.01 0.26 0.10 -0.04 6.97 7.28 3irdA1 GLN 234 HE22 -0.00 0.00 0.03 -0.04 7.69 7.68 3irdA1 LEU 235 H 0.04 0.60 -0.03 -0.55 8.37 8.43 3irdA1 LEU 235 HA 0.03 -0.01 0.34 -0.75 4.35 3.95 3irdA1 LEU 235 HB2 0.04 0.07 0.10 -0.04 1.64 1.80 3irdA1 LEU 235 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 3irdA1 LEU 235 HG 0.03 0.17 0.07 -0.04 1.64 1.87 3irdA1 LEU 235 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 3irdA1 LEU 235 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 3irdA1 ASP 236 H 0.07 0.68 -0.05 -0.55 8.40 8.56 3irdA1 ASP 236 HA 0.10 0.01 0.46 -0.75 4.63 4.45 3irdA1 ASP 236 HB2 0.16 0.09 0.17 -0.04 2.71 3.09 3irdA1 ASP 236 HB3 0.21 -0.02 0.05 -0.04 2.70 2.89 3irdA1 SER 237 H 0.07 0.50 -0.30 -0.55 8.46 8.18 3irdA1 SER 237 HA -0.30 0.11 0.60 -0.75 4.49 4.13 3irdA1 SER 237 HB2 -0.29 -0.15 0.09 -0.04 3.95 3.56 3irdA1 SER 237 HB3 -0.10 0.04 0.04 -0.04 3.93 3.87 3irdA1 LEU 238 H 0.01 0.45 -0.36 -0.55 8.37 7.92 3irdA1 LEU 238 HA -0.01 -0.04 0.33 -0.75 4.35 3.88 3irdA1 LEU 238 HB2 0.01 0.18 0.19 -0.04 1.64 1.98 3irdA1 LEU 238 HB3 0.01 0.04 0.12 -0.04 1.64 1.77 3irdA1 LEU 238 HG 0.00 -0.10 -0.00 -0.04 1.64 1.49 3irdA1 LEU 238 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 3irdA1 LEU 238 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85 3irdA1 ALA 239 H 0.01 0.28 -0.12 -0.55 8.40 8.02 3irdA1 ALA 239 HA 0.01 0.04 0.35 -0.75 4.34 3.99 3irdA1 ALA 239 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 3irdA1 LEU 240 H -0.06 0.18 -0.21 -0.55 8.37 7.74 3irdA1 LEU 240 HA -0.02 0.04 0.49 -0.75 4.35 4.10 3irdA1 LEU 240 HB2 -0.16 0.12 0.03 -0.04 1.64 1.58 3irdA1 LEU 240 HB3 -0.30 0.10 0.08 -0.04 1.64 1.48 3irdA1 LEU 240 HG -0.09 -0.08 -0.41 -0.04 1.64 1.02 3irdA1 LEU 240 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.74 3irdA1 LEU 240 HD23 -0.22 0.02 -0.07 -0.04 0.89 0.57 3irdA1 THR 241 H -0.06 0.68 -0.15 -0.55 8.28 8.21 3irdA1 THR 241 HA 0.06 -0.05 0.30 -0.75 4.39 3.95 3irdA1 THR 241 HB 0.01 0.14 0.12 -0.04 4.32 4.55 3irdA1 THR 241 HG23 0.08 -0.06 -0.19 -0.04 1.22 1.00 3irdA1 ASN 242 H 0.04 0.71 -0.04 -0.55 8.53 8.69 3irdA1 ASN 242 HA 0.13 -0.02 0.51 -0.75 4.76 4.63 3irdA1 ASN 242 HB2 0.03 0.12 0.10 -0.04 2.88 3.10 3irdA1 ASN 242 HB3 0.05 -0.03 -0.01 -0.04 2.79 2.75 3irdA1 ASN 242 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.93 3irdA1 ASN 242 HD22 0.02 0.01 -0.04 -0.04 7.74 7.68 3irdA1 ALA 243 H 0.04 0.54 -0.23 -0.55 8.40 8.20 3irdA1 ALA 243 HA 0.03 -0.02 0.44 -0.75 4.34 4.04 3irdA1 ALA 243 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 3irdA1 LEU 244 H 0.04 0.45 -0.33 -0.55 8.37 7.99 3irdA1 LEU 244 HA -0.12 -0.00 0.39 -0.75 4.35 3.86 3irdA1 LEU 244 HB2 0.04 0.20 0.08 -0.04 1.64 1.91 3irdA1 LEU 244 HB3 -0.26 -0.15 0.05 -0.04 1.64 1.24 3irdA1 LEU 244 HG -0.02 0.23 -0.06 -0.04 1.64 1.76 3irdA1 LEU 244 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 3irdA1 LEU 244 HD23 -0.06 -0.02 -0.16 -0.04 0.89 0.61 3irdA1 PHE 245 H 0.16 0.48 -0.57 -0.55 8.34 7.85 3irdA1 PHE 245 HA 0.00 0.19 0.88 -0.75 4.62 4.93 3irdA1 PHE 245 HB2 0.00 0.05 0.11 -0.04 3.15 3.27 3irdA1 PHE 245 HB3 0.01 -0.04 0.16 -0.04 3.06 3.14 3irdA1 PHE 245 HD2 0.01 0.19 -0.00 -0.04 7.28 7.43 3irdA1 PHE 245 HE2 0.01 -0.07 0.02 -0.04 7.38 7.30 3irdA1 PHE 245 HZ 0.01 -0.10 0.05 -0.04 7.32 7.24 3irdA1 ILE 246 H 0.02 0.38 -0.18 -0.55 8.25 7.92 3irdA1 ILE 246 HA 0.05 0.04 0.38 -0.75 4.18 3.89 3irdA1 ILE 246 HB 0.02 0.07 0.19 -0.04 1.89 2.12 3irdA1 ILE 246 HG12 0.02 -0.05 0.09 -0.04 1.49 1.50 3irdA1 ILE 246 HG13 0.03 0.01 0.06 -0.04 1.21 1.27 3irdA1 ILE 246 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.85 3irdA1 ILE 246 HD13 0.01 -0.03 0.03 -0.04 0.88 0.85 3irdA1 GLU 247 H -0.03 0.19 -0.24 -0.55 8.60 7.97 3irdA1 GLU 247 HA 0.01 0.15 0.58 -0.75 4.29 4.27 3irdA1 GLU 247 HB2 -0.03 -0.04 -0.05 -0.04 2.09 1.93 3irdA1 GLU 247 HB3 -0.01 0.03 0.06 -0.04 1.99 2.02 3irdA1 GLU 247 HG2 0.00 0.08 0.10 -0.04 2.34 2.48 3irdA1 GLU 247 HG3 -0.00 -0.03 -0.32 -0.04 2.34 1.95 3irdA1 THR 248 H 0.01 0.12 0.08 -0.55 8.28 7.94 3irdA1 THR 248 HA 0.03 0.02 0.40 -0.75 4.39 4.09 3irdA1 THR 248 HB -0.01 -0.05 0.09 -0.04 4.32 4.31 3irdA1 THR 248 HG23 0.02 0.08 -0.05 -0.04 1.22 1.23 3irdA1 ASN 249 H -0.01 0.10 0.26 -0.55 8.53 8.34 3irdA1 ASN 249 HA -0.18 -0.04 0.64 -0.75 4.76 4.43 3irdA1 ASN 249 HB2 -0.61 0.13 0.22 -0.04 2.88 2.59 3irdA1 ASN 249 HB3 0.05 -0.03 0.17 -0.04 2.79 2.94 3irdA1 ASN 249 HD21 0.03 -0.05 -0.08 -0.04 7.03 6.88 3irdA1 ASN 249 HD22 0.09 -0.02 -0.16 -0.04 7.74 7.61 3irdA1 PRO 250 HA -0.12 -0.04 0.40 -0.51 4.44 4.17 3irdA1 PRO 250 HB2 -0.05 -0.03 0.20 -0.04 2.28 2.36 3irdA1 PRO 250 HB3 -0.04 0.02 0.20 -0.04 2.02 2.15 3irdA1 PRO 250 HG2 -0.01 -0.00 -0.02 -0.04 2.03 1.96 3irdA1 PRO 250 HG3 -0.01 0.17 0.11 -0.04 2.03 2.27 3irdA1 PRO 250 HD2 0.00 0.10 0.33 -0.04 3.68 4.07 3irdA1 PRO 250 HD3 0.00 0.14 0.10 -0.04 3.65 3.86 3irdA1 ILE 251 H -0.05 0.58 0.21 -0.55 8.25 8.43 3irdA1 ILE 251 HA -0.03 0.02 0.48 -0.75 4.18 3.89 3irdA1 ILE 251 HB -0.04 0.21 0.03 -0.04 1.89 2.04 3irdA1 ILE 251 HG12 -0.01 0.02 0.06 -0.04 1.49 1.51 3irdA1 ILE 251 HG13 -0.02 -0.02 0.06 -0.04 1.21 1.19 3irdA1 ILE 251 HG23 -0.03 -0.03 -0.16 -0.04 0.93 0.67 3irdA1 ILE 251 HD13 -0.01 -0.02 0.07 -0.04 0.88 0.88 3irdA1 PRO 252 HA -0.06 0.07 0.45 -0.51 4.44 4.39 3irdA1 PRO 252 HB2 -0.17 0.08 0.08 -0.04 2.28 2.23 3irdA1 PRO 252 HB3 -0.08 0.08 0.05 -0.04 2.02 2.03 3irdA1 PRO 252 HG2 -0.14 0.10 -0.18 -0.04 2.03 1.76 3irdA1 PRO 252 HG3 -0.07 -0.09 -0.07 -0.04 2.03 1.76 3irdA1 PRO 252 HD2 -0.21 0.05 0.01 -0.04 3.68 3.48 3irdA1 PRO 252 HD3 -0.10 0.21 -0.25 -0.04 3.65 3.47 3irdA1 VAL 253 H -0.14 0.13 -0.17 -0.55 8.24 7.50 3irdA1 VAL 253 HA -0.06 0.09 0.43 -0.75 4.13 3.83 3irdA1 VAL 253 HB -0.12 -0.02 0.08 -0.04 2.12 2.01 3irdA1 VAL 253 HG13 -0.07 0.00 0.03 -0.04 0.97 0.89 3irdA1 VAL 253 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.92 3irdA1 LYS 254 H -0.06 0.54 -0.12 -0.55 8.42 8.23 3irdA1 LYS 254 HA -0.04 0.05 0.49 -0.75 4.32 4.07 3irdA1 LYS 254 HB2 -0.05 0.07 0.09 -0.04 1.87 1.94 3irdA1 LYS 254 HB3 -0.03 0.02 0.01 -0.04 1.79 1.75 3irdA1 LYS 254 HG2 -0.03 0.06 -0.18 -0.04 1.46 1.26 3irdA1 LYS 254 HG3 -0.06 -0.05 -0.06 -0.04 1.46 1.25 3irdA1 LYS 254 HD2 -0.02 -0.06 -0.13 -0.04 1.69 1.43 3irdA1 LYS 254 HD3 -0.01 0.05 -0.43 -0.04 1.68 1.25 3irdA1 LYS 254 HE2 -0.15 0.02 -0.14 -0.04 2.99 2.68 3irdA1 LYS 254 HE3 -0.13 -0.10 -0.07 -0.04 2.99 2.65 3irdA1 THR 255 H -0.04 0.43 -0.21 -0.55 8.28 7.91 3irdA1 THR 255 HA -0.02 0.01 0.42 -0.75 4.39 4.04 3irdA1 THR 255 HB -0.03 0.13 0.16 -0.04 4.32 4.54 3irdA1 THR 255 HG23 -0.02 -0.03 -0.03 -0.04 1.22 1.10 3irdA1 ALA 256 H -0.03 0.44 -0.29 -0.55 8.40 7.97 3irdA1 ALA 256 HA -0.01 0.01 0.32 -0.75 4.34 3.90 3irdA1 ALA 256 HB3 -0.01 0.02 0.03 -0.04 1.41 1.40 3irdA1 MET 257 H -0.02 0.57 -0.09 -0.55 8.47 8.38 3irdA1 MET 257 HA -0.04 0.10 0.39 -0.75 4.52 4.21 3irdA1 MET 257 HB2 -0.04 0.06 0.11 -0.04 2.15 2.24 3irdA1 MET 257 HB3 -0.06 -0.04 -0.02 -0.04 2.03 1.87 3irdA1 MET 257 HG2 0.01 0.06 -0.01 -0.04 2.63 2.64 3irdA1 MET 257 HG3 -0.00 0.24 0.10 -0.04 2.56 2.85 3irdA1 MET 257 HE3 0.02 0.05 -0.01 -0.04 2.10 2.11 3irdA1 ASN 258 H -0.04 0.49 -0.38 -0.55 8.53 8.06 3irdA1 ASN 258 HA -0.05 -0.21 0.51 -0.75 4.76 4.26 3irdA1 ASN 258 HB2 -0.03 0.19 0.14 -0.04 2.88 3.14 3irdA1 ASN 258 HB3 -0.03 -0.02 0.00 -0.04 2.79 2.71 3irdA1 ASN 258 HD21 -0.03 0.16 -0.01 -0.04 7.03 7.11 3irdA1 ASN 258 HD22 -0.02 0.00 -0.04 -0.04 7.74 7.64 3irdA1 LEU 259 H -0.02 0.49 -0.03 -0.55 8.37 8.26 3irdA1 LEU 259 HA -0.02 0.01 0.63 -0.75 4.35 4.22 3irdA1 LEU 259 HB2 -0.01 0.12 0.10 -0.04 1.64 1.81 3irdA1 LEU 259 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.59 3irdA1 LEU 259 HG -0.02 0.20 0.10 -0.04 1.64 1.88 3irdA1 LEU 259 HD13 -0.01 -0.04 -0.07 -0.04 0.93 0.77 3irdA1 LEU 259 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.83 3irdA1 MET 260 H -0.03 0.36 -0.44 -0.55 8.47 7.81 3irdA1 MET 260 HA -0.03 0.16 0.78 -0.75 4.52 4.68 3irdA1 MET 260 HB2 -0.06 -0.01 0.12 -0.04 2.15 2.16 3irdA1 MET 260 HB3 -0.05 0.00 0.23 -0.04 2.03 2.17 3irdA1 MET 260 HG2 0.01 0.39 0.06 -0.04 2.63 3.05 3irdA1 MET 260 HG3 -0.00 -0.07 -0.13 -0.04 2.56 2.31 3irdA1 MET 260 HE3 0.06 0.02 0.09 -0.04 2.10 2.24 3irdA1 ASN 261 H -0.05 0.29 -0.51 -0.55 8.53 7.72 3irdA1 ASN 261 HA -0.05 0.01 0.31 -0.75 4.76 4.27 3irdA1 ASN 261 HB2 -0.04 -0.01 -0.22 -0.04 2.88 2.56 3irdA1 ASN 261 HB3 -0.06 0.19 -0.05 -0.04 2.79 2.83 3irdA1 ASN 261 HD21 -0.03 -0.06 0.03 -0.04 7.03 6.93 3irdA1 ASN 261 HD22 -0.04 0.03 0.06 -0.04 7.74 7.75 3irdA1 MET 262 H -0.09 0.48 -0.04 -0.55 8.47 8.27 3irdA1 MET 262 HA -0.15 0.20 0.55 -0.75 4.52 4.36 3irdA1 MET 262 HB2 -0.13 -0.12 -0.12 -0.04 2.15 1.73 3irdA1 MET 262 HB3 -0.20 -0.03 0.03 -0.04 2.03 1.78 3irdA1 MET 262 HG2 -0.32 0.04 -0.06 -0.04 2.63 2.25 3irdA1 MET 262 HG3 -0.17 0.12 -0.10 -0.04 2.56 2.37 3irdA1 MET 262 HE3 -0.21 0.01 0.07 -0.04 2.10 1.93 3irdA1 LYS 263 H -0.07 0.05 -0.12 -0.55 8.42 7.72 3irdA1 LYS 263 HA -0.05 -0.08 0.31 -0.75 4.32 3.75 3irdA1 LYS 263 HB2 -0.06 0.18 -0.41 -0.04 1.87 1.54 3irdA1 LYS 263 HB3 -0.04 -0.06 0.13 -0.04 1.79 1.78 3irdA1 LYS 263 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.32 3irdA1 LYS 263 HG3 -0.05 0.03 -0.12 -0.04 1.46 1.28 3irdA1 LYS 263 HD2 -0.04 0.10 -0.08 -0.04 1.69 1.63 3irdA1 LYS 263 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.52 3irdA1 LYS 263 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 3irdA1 LYS 263 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3irdA1 VAL 264 H -0.06 0.06 -0.05 -0.55 8.24 7.65 3irdA1 VAL 264 HA -0.07 0.18 0.65 -0.75 4.13 4.13 3irdA1 VAL 264 HB -0.09 -0.03 0.03 -0.04 2.12 1.98 3irdA1 VAL 264 HG13 -0.08 0.01 -0.29 -0.04 0.97 0.57 3irdA1 VAL 264 HG23 -0.06 -0.00 -0.11 -0.04 0.95 0.73 3irdA1 GLY 265 H -0.03 -0.07 -0.13 -0.55 8.43 7.65 3irdA1 GLY 265 HA2 -0.01 -0.05 0.26 -0.51 4.01 3.70 3irdA1 GLY 265 HA3 0.00 0.36 0.43 -0.51 4.01 4.29 3irdA1 ASP 266 H 0.05 0.16 0.11 -0.55 8.40 8.17 3irdA1 ASP 266 HA 0.02 0.05 0.57 -0.75 4.63 4.51 3irdA1 ASP 266 HB2 0.03 0.03 0.02 -0.04 2.71 2.75 3irdA1 ASP 266 HB3 0.02 0.09 0.06 -0.04 2.70 2.82 3irdA1 LEU 267 H 0.03 0.02 0.05 -0.55 8.37 7.93 3irdA1 LEU 267 HA 0.15 0.13 0.54 -0.75 4.35 4.42 3irdA1 LEU 267 HB2 0.02 -0.06 -0.23 -0.04 1.64 1.33 3irdA1 LEU 267 HB3 0.04 0.05 -0.12 -0.04 1.64 1.57 3irdA1 LEU 267 HG 0.02 0.01 -0.10 -0.04 1.64 1.52 3irdA1 LEU 267 HD13 -0.00 -0.00 -0.15 -0.04 0.93 0.74 3irdA1 LEU 267 HD23 0.01 0.04 -0.18 -0.04 0.89 0.72 3irdA1 ARG 268 H 0.12 0.12 0.10 -0.55 8.46 8.24 3irdA1 ARG 268 HA -0.05 0.15 0.89 -0.75 4.34 4.56 3irdA1 ARG 268 HB2 -0.11 -0.06 0.08 -0.04 1.90 1.78 3irdA1 ARG 268 HB3 -0.15 0.11 0.05 -0.04 1.80 1.76 3irdA1 ARG 268 HG2 -0.28 0.01 -0.04 -0.04 1.67 1.32 3irdA1 ARG 268 HG3 -0.47 0.01 -0.14 -0.04 1.67 1.03 3irdA1 ARG 268 HD2 -0.78 -0.02 -0.08 -0.04 3.22 2.30 3irdA1 ARG 268 HD3 -0.39 0.06 0.03 -0.04 3.22 2.87 3irdA1 LEU 269 H -0.05 0.09 0.14 -0.55 8.37 8.01 3irdA1 LEU 269 HA -0.02 0.20 0.37 -0.75 4.35 4.15 3irdA1 LEU 269 HB2 -0.04 -0.02 0.12 -0.04 1.64 1.66 3irdA1 LEU 269 HB3 -0.03 0.00 -0.01 -0.04 1.64 1.57 3irdA1 LEU 269 HG -0.03 0.00 0.05 -0.04 1.64 1.63 3irdA1 LEU 269 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.86 3irdA1 LEU 269 HD23 -0.02 0.07 -0.09 -0.04 0.89 0.81 3irdA1 PRO 270 HA -0.02 0.03 0.29 -0.51 4.44 4.22 3irdA1 PRO 270 HB2 -0.02 0.00 0.07 -0.04 2.28 2.29 3irdA1 PRO 270 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 3irdA1 PRO 270 HG2 -0.02 0.01 -0.04 -0.04 2.03 1.94 3irdA1 PRO 270 HG3 -0.03 0.01 0.06 -0.04 2.03 2.03 3irdA1 PRO 270 HD2 -0.02 0.06 -0.01 -0.04 3.68 3.67 3irdA1 PRO 270 HD3 -0.03 0.13 0.45 -0.04 3.65 4.17 3irdA1 LEU 271 H -0.01 0.38 0.17 -0.55 8.37 8.37 3irdA1 LEU 271 HA -0.01 0.06 0.66 -0.75 4.35 4.30 3irdA1 LEU 271 HB2 0.02 0.06 -0.03 -0.04 1.64 1.65 3irdA1 LEU 271 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 3irdA1 LEU 271 HG 0.01 0.04 0.03 -0.04 1.64 1.68 3irdA1 LEU 271 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 3irdA1 LEU 271 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 3irdA1 CYS 272 H -0.01 0.27 0.14 -0.55 8.50 8.36 3irdA1 CYS 272 HA -0.00 0.09 0.40 -0.75 4.58 4.32 3irdA1 CYS 272 HB2 -0.01 -0.09 0.09 -0.04 2.97 2.92 3irdA1 CYS 272 HB3 -0.01 0.10 -0.30 -0.04 2.97 2.72 3irdA1 GLU 273 H -0.01 0.10 0.09 -0.55 8.60 8.24 3irdA1 GLU 273 HA -0.01 0.01 0.40 -0.75 4.29 3.93 3irdA1 GLU 273 HB2 -0.01 0.11 0.06 -0.04 2.09 2.21 3irdA1 GLU 273 HB3 -0.01 0.00 0.12 -0.04 1.99 2.07 3irdA1 GLU 273 HG2 -0.01 -0.00 0.10 -0.04 2.34 2.39 3irdA1 GLU 273 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.32 3irdA1 MET 274 H -0.01 0.06 0.15 -0.55 8.47 8.12 3irdA1 MET 274 HA -0.01 0.07 0.46 -0.75 4.52 4.29 3irdA1 MET 274 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.11 3irdA1 MET 274 HB3 -0.01 0.00 0.01 -0.04 2.03 1.99 3irdA1 MET 274 HG2 -0.02 0.01 -0.06 -0.04 2.63 2.51 3irdA1 MET 274 HG3 -0.02 0.01 0.02 -0.04 2.56 2.53 3irdA1 MET 274 HE3 -0.02 -0.01 -0.23 -0.04 2.10 1.80 3irdA1 ASN 275 H -0.01 0.09 0.14 -0.55 8.53 8.21 3irdA1 ASN 275 HA -0.00 0.28 0.91 -0.75 4.76 5.19 3irdA1 ASN 275 HB2 -0.00 -0.03 0.19 -0.04 2.88 3.00 3irdA1 ASN 275 HB3 -0.00 0.12 0.12 -0.04 2.79 2.99 3irdA1 ASN 275 HD21 0.00 0.04 0.03 -0.04 7.03 7.06 3irdA1 ASN 275 HD22 -0.00 0.08 0.05 -0.04 7.74 7.84 3irdA1 GLU 276 H -0.00 0.18 0.14 -0.55 8.60 8.37 3irdA1 GLU 276 HA -0.00 0.12 0.28 -0.75 4.29 3.94 3irdA1 GLU 276 HB2 -0.00 0.07 0.12 -0.04 2.09 2.24 3irdA1 GLU 276 HB3 -0.00 -0.03 0.16 -0.04 1.99 2.08 3irdA1 GLU 276 HG2 -0.00 0.05 0.00 -0.04 2.34 2.35 3irdA1 GLU 276 HG3 -0.00 0.01 -0.11 -0.04 2.34 2.20 3irdA1 ASN 277 H 0.00 0.11 -0.01 -0.55 8.53 8.09 3irdA1 ASN 277 HA 0.00 0.10 0.37 -0.75 4.76 4.48 3irdA1 ASN 277 HB2 0.00 0.07 0.06 -0.04 2.88 2.98 3irdA1 ASN 277 HB3 0.00 0.02 0.11 -0.04 2.79 2.88 3irdA1 ASN 277 HD21 0.00 0.03 -0.03 -0.04 7.03 7.00 3irdA1 ASN 277 HD22 0.01 0.04 -0.06 -0.04 7.74 7.68 3irdA1 ASN 278 H 0.00 0.05 -0.38 -0.55 8.53 7.66 3irdA1 ASN 278 HA 0.00 0.08 0.31 -0.75 4.76 4.39 3irdA1 ASN 278 HB2 -0.00 0.02 0.04 -0.04 2.88 2.90 3irdA1 ASN 278 HB3 -0.00 0.04 -0.03 -0.04 2.79 2.75 3irdA1 ASN 278 HD21 0.00 0.06 0.02 -0.04 7.03 7.07 3irdA1 ASN 278 HD22 -0.00 -0.06 0.00 -0.04 7.74 7.64 3irdA1 LEU 279 H -0.00 0.57 -0.09 -0.55 8.37 8.30 3irdA1 LEU 279 HA -0.01 -0.01 0.45 -0.75 4.35 4.03 3irdA1 LEU 279 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.60 3irdA1 LEU 279 HB3 -0.00 0.09 0.12 -0.04 1.64 1.80 3irdA1 LEU 279 HG -0.00 0.00 -0.19 -0.04 1.64 1.41 3irdA1 LEU 279 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 3irdA1 LEU 279 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.80 3irdA1 GLU 280 H 0.00 0.57 -0.16 -0.55 8.60 8.46 3irdA1 GLU 280 HA 0.00 -0.00 0.41 -0.75 4.29 3.94 3irdA1 GLU 280 HB2 0.00 0.13 0.15 -0.04 2.09 2.34 3irdA1 GLU 280 HB3 0.00 -0.03 -0.03 -0.04 1.99 1.90 3irdA1 GLU 280 HG2 0.00 0.03 0.00 -0.04 2.34 2.34 3irdA1 GLU 280 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.29 3irdA1 ILE 281 H 0.00 0.44 -0.11 -0.55 8.25 8.04 3irdA1 ILE 281 HA 0.01 0.02 0.52 -0.75 4.18 3.98 3irdA1 ILE 281 HB 0.01 0.08 0.20 -0.04 1.89 2.14 3irdA1 ILE 281 HG12 0.01 -0.02 0.03 -0.04 1.49 1.47 3irdA1 ILE 281 HG13 0.01 0.07 0.05 -0.04 1.21 1.29 3irdA1 ILE 281 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.83 3irdA1 ILE 281 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.78 3irdA1 LEU 282 H 0.00 0.57 -0.10 -0.55 8.37 8.29 3irdA1 LEU 282 HA 0.00 -0.01 0.43 -0.75 4.35 4.03 3irdA1 LEU 282 HB2 -0.01 0.02 0.09 -0.04 1.64 1.70 3irdA1 LEU 282 HB3 -0.01 0.12 0.20 -0.04 1.64 1.91 3irdA1 LEU 282 HG -0.01 -0.00 -0.24 -0.04 1.64 1.35 3irdA1 LEU 282 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.74 3irdA1 LEU 282 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.77 3irdA1 LYS 283 H 0.00 0.61 -0.02 -0.55 8.42 8.45 3irdA1 LYS 283 HA 0.01 0.00 0.35 -0.75 4.32 3.93 3irdA1 LYS 283 HB2 0.01 0.08 0.16 -0.04 1.87 2.07 3irdA1 LYS 283 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 3irdA1 LYS 283 HG2 0.00 -0.01 0.03 -0.04 1.46 1.43 3irdA1 LYS 283 HG3 -0.00 0.13 0.05 -0.04 1.46 1.60 3irdA1 LYS 283 HD2 0.00 -0.03 -0.09 -0.04 1.69 1.53 3irdA1 LYS 283 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 3irdA1 LYS 283 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 3irdA1 LYS 283 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87 3irdA1 LYS 284 H 0.01 0.57 -0.14 -0.55 8.42 8.31 3irdA1 LYS 284 HA 0.02 -0.01 0.43 -0.75 4.32 4.01 3irdA1 LYS 284 HB2 0.01 0.00 0.14 -0.04 1.87 1.98 3irdA1 LYS 284 HB3 0.02 0.15 0.18 -0.04 1.79 2.09 3irdA1 LYS 284 HG2 0.02 -0.02 -0.19 -0.04 1.46 1.24 3irdA1 LYS 284 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 3irdA1 LYS 284 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 3irdA1 LYS 284 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 3irdA1 LYS 284 HE2 0.02 0.09 0.07 -0.04 2.99 3.13 3irdA1 LYS 284 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 3irdA1 GLU 285 H 0.02 0.50 -0.27 -0.55 8.60 8.31 3irdA1 GLU 285 HA 0.05 0.02 0.44 -0.75 4.29 4.05 3irdA1 GLU 285 HB2 0.02 0.13 0.15 -0.04 2.09 2.34 3irdA1 GLU 285 HB3 0.02 -0.14 -0.05 -0.04 1.99 1.77 3irdA1 GLU 285 HG2 0.02 0.19 0.02 -0.04 2.34 2.53 3irdA1 GLU 285 HG3 0.02 0.05 -0.16 -0.04 2.34 2.21 3irdA1 LEU 286 H 0.03 0.69 0.03 -0.55 8.37 8.57 3irdA1 LEU 286 HA 0.08 0.02 0.47 -0.75 4.35 4.17 3irdA1 LEU 286 HB2 0.03 0.07 0.09 -0.04 1.64 1.78 3irdA1 LEU 286 HB3 0.04 -0.02 -0.15 -0.04 1.64 1.47 3irdA1 LEU 286 HG 0.02 0.06 -0.05 -0.04 1.64 1.63 3irdA1 LEU 286 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.72 3irdA1 LEU 286 HD23 0.03 0.00 -0.09 -0.04 0.89 0.79 3irdA1 LYS 287 H 0.04 0.74 -0.07 -0.55 8.42 8.58 3irdA1 LYS 287 HA 0.04 0.07 0.46 -0.75 4.32 4.14 3irdA1 LYS 287 HB2 0.03 0.04 0.14 -0.04 1.87 2.04 3irdA1 LYS 287 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 3irdA1 LYS 287 HG2 0.02 -0.04 0.03 -0.04 1.46 1.42 3irdA1 LYS 287 HG3 0.02 0.12 0.07 -0.04 1.46 1.63 3irdA1 LYS 287 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 3irdA1 LYS 287 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3irdA1 LYS 287 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 3irdA1 LYS 287 HE3 0.01 -0.05 -0.13 -0.04 2.99 2.78 3irdA1 ALA 288 H 0.05 0.64 -0.01 -0.55 8.40 8.54 3irdA1 ALA 288 HA 0.04 0.01 0.41 -0.75 4.34 4.05 3irdA1 ALA 288 HB3 0.06 -0.02 0.11 -0.04 1.41 1.52 3irdA1 TYR 289 H 0.18 0.46 -0.33 -0.55 8.29 8.05 3irdA1 TYR 289 HA 0.02 0.11 0.77 -0.75 4.56 4.71 3irdA1 TYR 289 HB2 0.03 0.03 0.13 -0.04 3.06 3.20 3irdA1 TYR 289 HB3 0.03 -0.01 0.09 -0.04 2.98 3.05 3irdA1 TYR 289 HD2 0.03 0.05 0.01 -0.04 7.15 7.20 3irdA1 TYR 289 HE2 0.04 -0.04 -0.18 -0.04 6.85 6.63 3irdA1 ASN 290 H 0.04 0.55 -0.43 -0.55 8.53 8.15 3irdA1 ASN 290 HA 0.01 0.07 0.34 -0.75 4.76 4.43 3irdA1 ASN 290 HB2 -0.09 0.16 -0.14 -0.04 2.88 2.77 3irdA1 ASN 290 HB3 -0.02 -0.07 0.21 -0.04 2.79 2.87 3irdA1 ASN 290 HD21 -0.02 -0.07 0.02 -0.04 7.03 6.92 3irdA1 ASN 290 HD22 -0.01 0.05 0.07 -0.04 7.74 7.81 3irdA1 LEU 291 H 0.08 0.58 -0.07 -0.55 8.37 8.42 3irdA1 LEU 291 HA 0.07 0.20 0.81 -0.75 4.35 4.67 3irdA1 LEU 291 HB2 0.09 -0.07 -0.02 -0.04 1.64 1.60 3irdA1 LEU 291 HB3 0.08 -0.04 0.02 -0.04 1.64 1.65 3irdA1 LEU 291 HG 0.26 0.18 -0.25 -0.04 1.64 1.79 3irdA1 LEU 291 HD13 0.15 -0.05 -0.08 -0.04 0.93 0.91 3irdA1 LEU 291 HD23 0.17 0.03 -0.04 -0.04 0.89 1.00 3irdA1 MET 292 H 0.04 0.23 -0.22 -0.55 8.47 7.97 3irdA1 MET 292 HA 0.01 0.21 0.10 -0.75 4.52 4.08 3irdA1 MET 292 HB2 0.00 0.05 0.06 -0.04 2.15 2.22 3irdA1 MET 292 HB3 0.01 0.15 -0.16 -0.04 2.03 1.99 3irdA1 MET 292 HG2 0.02 -0.12 -0.29 -0.04 2.63 2.21 3irdA1 MET 292 HG3 0.01 -0.02 -0.04 -0.04 2.56 2.48 3irdA1 MET 292 HE3 0.00 0.02 0.02 -0.04 2.10 2.09