============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 9 0.840 -31.441 60.908 10.157 -99.200 -91.000 HIS 11 0.900 -23.838 59.217 18.131 -99.200 -91.000 PHE 12 1.000 -26.660 64.265 13.630 -99.200 -91.000 TRP 19 1.040 -6.580 58.471 -4.178 -99.200 -91.000 TRP6 19 1.020 -6.362 60.558 -5.296 -99.200 -91.000 HIS 20 0.900 -9.580 53.041 -4.838 -99.200 -91.000 TYR 25 0.840 -18.751 56.800 -14.130 -99.200 -91.000 HIS 27 0.900 -19.066 63.727 -7.703 -99.200 -91.000 TYR 33 0.840 -22.818 57.695 -0.304 -99.200 -91.000 TYR 34 0.840 -25.566 50.110 1.072 -99.200 -91.000 PHE 36 1.000 -18.452 56.994 4.072 -99.200 -91.000 PHE 37 1.000 -26.212 53.871 5.021 -99.200 -91.000 TYR 44 0.840 -25.183 54.892 20.171 -99.200 -91.000 TYR 69 0.840 -26.511 55.578 -2.905 -99.200 -91.000 PHE 70 1.000 -32.283 61.234 -0.855 -99.200 -91.000 PHE 75 1.000 -9.321 62.621 -0.517 -99.200 -91.000 TYR 95 0.840 -28.626 49.513 13.976 -99.200 -91.000 PHE 100 1.000 -27.706 64.689 7.546 -99.200 -91.000 PHE 113 1.000 -26.677 48.307 9.542 -99.200 -91.000 HIS 115 0.900 -26.013 45.120 13.477 -99.200 -91.000 PHE 117 1.000 -27.549 43.351 18.312 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o6tG1 ALA 4 HA -0.02 -0.05 0.13 -0.75 4.34 3.64 2o6tG1 ALA 4 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 2o6tG1 PRO 5 HA -0.07 0.09 0.10 -0.51 4.44 4.04 2o6tG1 PRO 5 HB2 -0.03 0.00 0.17 -0.04 2.28 2.39 2o6tG1 PRO 5 HB3 -0.03 0.00 0.00 -0.04 2.02 1.96 2o6tG1 PRO 5 HG2 -0.02 -0.02 0.02 -0.04 2.03 1.96 2o6tG1 PRO 5 HG3 -0.02 -0.00 0.04 -0.04 2.03 2.01 2o6tG1 PRO 5 HD2 -0.02 -0.01 0.07 -0.04 3.68 3.67 2o6tG1 PRO 5 HD3 -0.02 0.69 0.14 -0.04 3.65 4.41 2o6tG1 ARG 6 H -0.24 0.19 0.17 -0.55 8.46 8.03 2o6tG1 ARG 6 HA -0.24 -0.01 -0.13 -0.75 4.34 3.20 2o6tG1 ARG 6 HB2 -0.65 0.04 0.05 -0.04 1.90 1.31 2o6tG1 ARG 6 HB3 -1.52 -0.05 0.00 -0.04 1.80 0.19 2o6tG1 ARG 6 HG2 -0.51 0.06 0.05 -0.04 1.67 1.22 2o6tG1 ARG 6 HG3 -0.25 -0.06 0.06 -0.04 1.67 1.38 2o6tG1 ARG 6 HD2 -0.14 -0.09 -0.04 -0.04 3.22 2.91 2o6tG1 ARG 6 HD3 -0.46 0.07 -0.02 -0.04 3.22 2.77 2o6tG1 PRO 7 HA 0.11 0.10 0.15 -0.51 4.44 4.29 2o6tG1 PRO 7 HB2 0.29 -0.03 -0.06 -0.04 2.28 2.43 2o6tG1 PRO 7 HB3 0.38 0.07 0.01 -0.04 2.02 2.44 2o6tG1 PRO 7 HG2 0.23 -0.00 -0.01 -0.04 2.03 2.20 2o6tG1 PRO 7 HG3 0.16 0.07 -0.01 -0.04 2.03 2.20 2o6tG1 PRO 7 HD2 0.05 0.07 0.08 -0.04 3.68 3.85 2o6tG1 PRO 7 HD3 -0.06 0.10 0.09 -0.04 3.65 3.74 2o6tG1 LEU 8 H 0.21 0.16 0.19 -0.55 8.37 8.38 2o6tG1 LEU 8 HA 0.26 0.33 1.03 -0.75 4.35 5.22 2o6tG1 LEU 8 HB2 0.09 -0.02 0.06 -0.04 1.64 1.72 2o6tG1 LEU 8 HB3 0.08 -0.09 0.07 -0.04 1.64 1.66 2o6tG1 LEU 8 HG 0.06 0.14 -0.16 -0.04 1.64 1.64 2o6tG1 LEU 8 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2o6tG1 LEU 8 HD23 0.06 0.02 -0.06 -0.04 0.89 0.87 2o6tG1 ARG 9 H 0.07 0.39 0.23 -0.55 8.46 8.60 2o6tG1 ARG 9 HA -0.05 0.04 0.24 -0.75 4.34 3.82 2o6tG1 ARG 9 HB2 -0.89 0.14 0.11 -0.04 1.90 1.22 2o6tG1 ARG 9 HB3 -0.24 -0.06 0.15 -0.04 1.80 1.61 2o6tG1 ARG 9 HG2 -0.34 0.02 -0.23 -0.04 1.67 1.07 2o6tG1 ARG 9 HG3 -0.96 -0.02 -0.07 -0.04 1.67 0.58 2o6tG1 ARG 9 HD2 -0.31 -0.03 -0.11 -0.04 3.22 2.72 2o6tG1 ARG 9 HD3 -0.55 -0.03 -0.12 -0.04 3.22 2.48 2o6tG1 GLU 10 H 0.06 0.06 -0.24 -0.55 8.60 7.94 2o6tG1 GLU 10 HA 0.12 0.17 0.29 -0.75 4.29 4.12 2o6tG1 GLU 10 HB2 0.03 0.05 0.13 -0.04 2.09 2.26 2o6tG1 GLU 10 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 2o6tG1 GLU 10 HG2 0.03 0.08 -0.29 -0.04 2.34 2.12 2o6tG1 GLU 10 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 2o6tG1 GLN 11 H 0.18 0.41 -0.63 -0.55 8.47 7.88 2o6tG1 GLN 11 HA -0.09 0.13 0.74 -0.75 4.36 4.39 2o6tG1 GLN 11 HB2 -0.00 0.23 0.11 -0.04 2.15 2.45 2o6tG1 GLN 11 HB3 -0.38 -0.04 0.07 -0.04 2.02 1.63 2o6tG1 GLN 11 HG2 -0.08 0.02 0.04 -0.04 2.40 2.34 2o6tG1 GLN 11 HG3 -0.02 -0.03 -0.09 -0.04 2.39 2.21 2o6tG1 GLN 11 HE21 0.02 0.07 0.00 -0.04 6.97 7.02 2o6tG1 GLN 11 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2o6tG1 TYR 12 H 0.25 0.41 -0.13 -0.55 8.29 8.27 2o6tG1 TYR 12 HA -0.06 0.13 0.65 -0.75 4.56 4.53 2o6tG1 TYR 12 HB2 -0.02 0.13 0.05 -0.04 3.06 3.18 2o6tG1 TYR 12 HB3 -0.35 -0.16 0.04 -0.04 2.98 2.47 2o6tG1 TYR 12 HD2 0.11 0.04 -0.28 -0.04 7.15 6.98 2o6tG1 TYR 12 HE2 0.12 -0.03 -0.36 -0.04 6.85 6.54 2o6tG1 LEU 13 H -0.09 0.54 0.37 -0.55 8.37 8.64 2o6tG1 LEU 13 HA 0.03 0.22 1.01 -0.75 4.35 4.86 2o6tG1 LEU 13 HB2 -0.06 0.01 0.19 -0.04 1.64 1.75 2o6tG1 LEU 13 HB3 -0.00 0.03 0.12 -0.04 1.64 1.74 2o6tG1 LEU 13 HG -0.02 0.12 -0.09 -0.04 1.64 1.60 2o6tG1 LEU 13 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 2o6tG1 LEU 13 HD23 -0.06 -0.02 -0.30 -0.04 0.89 0.47 2o6tG1 HIS 14 H -0.26 0.18 0.38 -0.55 8.41 8.16 2o6tG1 HIS 14 HA -0.08 0.17 0.72 -0.75 4.63 4.69 2o6tG1 HIS 14 HB2 -0.15 0.12 -0.08 -0.04 3.26 3.11 2o6tG1 HIS 14 HB3 -0.25 -0.07 0.07 -0.04 3.20 2.90 2o6tG1 HIS 14 HD2 0.00 -0.07 -0.29 -0.04 6.97 6.56 2o6tG1 HIS 14 HE1 0.17 -0.02 0.02 -0.04 7.75 7.88 2o6tG1 PHE 15 H -0.59 0.24 0.16 -0.55 8.34 7.60 2o6tG1 PHE 15 HA -0.07 0.56 1.17 -0.75 4.62 5.53 2o6tG1 PHE 15 HB2 -0.15 -0.02 0.05 -0.04 3.15 2.98 2o6tG1 PHE 15 HB3 -0.09 -0.05 -0.08 -0.04 3.06 2.79 2o6tG1 PHE 15 HD2 -0.04 0.03 -0.28 -0.04 7.28 6.95 2o6tG1 PHE 15 HE2 -0.11 0.04 -0.18 -0.04 7.38 7.08 2o6tG1 PHE 15 HZ -0.01 0.39 0.00 -0.04 7.32 7.66 2o6tG1 GLN 16 H 0.10 0.55 0.29 -0.55 8.47 8.86 2o6tG1 GLN 16 HA 0.04 0.25 0.97 -0.75 4.36 4.86 2o6tG1 GLN 16 HB2 0.17 0.03 -0.09 -0.04 2.15 2.22 2o6tG1 GLN 16 HB3 0.10 -0.11 0.10 -0.04 2.02 2.08 2o6tG1 GLN 16 HG2 0.07 0.05 -0.30 -0.04 2.40 2.17 2o6tG1 GLN 16 HG3 0.08 0.07 0.06 -0.04 2.39 2.56 2o6tG1 GLN 16 HE21 0.10 -0.02 -0.04 -0.04 6.97 6.98 2o6tG1 GLN 16 HE22 0.08 0.03 -0.06 -0.04 7.69 7.69 2o6tG1 PRO 17 HA -0.01 0.21 0.81 -0.51 4.44 4.94 2o6tG1 PRO 17 HB2 0.00 -0.02 -0.01 -0.04 2.28 2.21 2o6tG1 PRO 17 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2o6tG1 PRO 17 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 2o6tG1 PRO 17 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 2o6tG1 PRO 17 HD2 0.04 0.12 0.26 -0.04 3.68 4.06 2o6tG1 PRO 17 HD3 0.02 0.19 0.04 -0.04 3.65 3.87 2o6tG1 ILE 18 H -0.10 0.40 0.18 -0.55 8.25 8.18 2o6tG1 ILE 18 HA -0.03 0.16 0.62 -0.75 4.18 4.18 2o6tG1 ILE 18 HB -0.40 -0.08 0.00 -0.04 1.89 1.37 2o6tG1 ILE 18 HG12 0.02 0.07 -0.07 -0.04 1.49 1.47 2o6tG1 ILE 18 HG13 -0.04 0.06 -0.56 -0.04 1.21 0.63 2o6tG1 ILE 18 HG23 -0.08 0.00 -0.26 -0.04 0.93 0.55 2o6tG1 ILE 18 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 2o6tG1 SER 19 H 0.00 0.14 0.04 -0.55 8.46 8.10 2o6tG1 SER 19 HA -0.01 0.06 0.68 -0.75 4.49 4.46 2o6tG1 SER 19 HB2 0.07 0.11 0.07 -0.04 3.95 4.15 2o6tG1 SER 19 HB3 0.03 -0.00 0.08 -0.04 3.93 4.00 2o6tG1 THR 20 H 0.04 0.20 0.22 -0.55 8.28 8.19 2o6tG1 THR 20 HA 0.16 0.07 0.70 -0.75 4.39 4.57 2o6tG1 THR 20 HB 0.30 -0.07 0.05 -0.04 4.32 4.56 2o6tG1 THR 20 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.15 2o6tG1 ARG 21 H 0.18 0.10 0.16 -0.55 8.46 8.35 2o6tG1 ARG 21 HA 0.12 0.30 0.92 -0.75 4.34 4.92 2o6tG1 ARG 21 HB2 0.06 -0.05 -0.00 -0.04 1.90 1.87 2o6tG1 ARG 21 HB3 0.05 -0.07 0.08 -0.04 1.80 1.82 2o6tG1 ARG 21 HG2 0.10 0.07 -0.09 -0.04 1.67 1.70 2o6tG1 ARG 21 HG3 0.12 0.10 -0.26 -0.04 1.67 1.59 2o6tG1 ARG 21 HD2 0.07 -0.04 -0.05 -0.04 3.22 3.16 2o6tG1 ARG 21 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.20 2o6tG1 TRP 22 H -0.12 0.20 0.14 -0.55 7.97 7.64 2o6tG1 TRP 22 HA -1.65 0.10 0.23 -0.75 4.62 2.55 2o6tG1 TRP 22 HB2 -0.51 0.06 0.11 -0.04 3.23 2.85 2o6tG1 TRP 22 HB3 -0.27 -0.04 0.16 -0.04 3.23 3.03 2o6tG1 TRP 22 HD1 -0.19 -0.05 -0.14 -0.04 7.22 6.80 2o6tG1 TRP 22 HE1 -0.19 0.01 -0.08 -0.04 10.20 9.90 2o6tG1 TRP 22 HE3 -0.13 -0.02 -0.01 -0.04 7.59 7.39 2o6tG1 TRP 22 HZ2 -0.06 0.01 -0.04 -0.04 7.44 7.31 2o6tG1 TRP 22 HZ3 0.13 0.02 -0.03 -0.04 7.13 7.21 2o6tG1 TRP 22 HH2 0.01 0.02 -0.03 -0.04 7.19 7.15 2o6tG1 HIS 23 H 0.13 0.05 -0.12 -0.55 8.41 7.93 2o6tG1 HIS 23 HA -0.36 0.27 0.57 -0.75 4.63 4.35 2o6tG1 HIS 23 HB2 0.14 -0.04 0.07 -0.04 3.26 3.40 2o6tG1 HIS 23 HB3 -0.01 -0.01 -0.01 -0.04 3.20 3.13 2o6tG1 HIS 23 HD2 -0.15 0.27 0.12 -0.04 6.97 7.17 2o6tG1 HIS 23 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 2o6tG1 ASP 24 H -0.09 0.47 -0.46 -0.55 8.40 7.77 2o6tG1 ASP 24 HA -0.09 0.01 0.57 -0.75 4.63 4.37 2o6tG1 ASP 24 HB2 0.07 0.13 0.11 -0.04 2.71 2.98 2o6tG1 ASP 24 HB3 0.05 -0.08 0.02 -0.04 2.70 2.64 2o6tG1 ASN 25 H -0.20 0.32 -0.17 -0.55 8.53 7.92 2o6tG1 ASN 25 HA -0.06 0.07 0.01 -0.75 4.76 4.03 2o6tG1 ASN 25 HB2 -0.41 0.14 0.10 -0.04 2.88 2.67 2o6tG1 ASN 25 HB3 -0.22 0.06 -0.17 -0.04 2.79 2.43 2o6tG1 ASN 25 HD21 0.07 0.36 0.11 -0.04 7.03 7.52 2o6tG1 ASN 25 HD22 -0.21 0.00 0.01 -0.04 7.74 7.50 2o6tG1 ASP 26 H -0.06 0.38 0.18 -0.55 8.40 8.35 2o6tG1 ASP 26 HA -0.07 0.32 0.97 -0.75 4.63 5.10 2o6tG1 ASP 26 HB2 -0.14 -0.08 0.22 -0.04 2.71 2.67 2o6tG1 ASP 26 HB3 -0.11 0.05 0.08 -0.04 2.70 2.68 2o6tG1 ILE 27 H -0.17 0.15 0.16 -0.55 8.25 7.84 2o6tG1 ILE 27 HA -0.09 0.11 0.24 -0.75 4.18 3.69 2o6tG1 ILE 27 HB -0.17 0.00 0.16 -0.04 1.89 1.84 2o6tG1 ILE 27 HG12 -0.07 0.03 -0.05 -0.04 1.49 1.35 2o6tG1 ILE 27 HG13 -0.05 0.03 0.09 -0.04 1.21 1.24 2o6tG1 ILE 27 HG23 -0.66 0.00 -0.01 -0.04 0.93 0.22 2o6tG1 ILE 27 HD13 -0.06 0.00 0.02 -0.04 0.88 0.81 2o6tG1 TYR 28 H -0.25 -0.03 -0.25 -0.55 8.29 7.21 2o6tG1 TYR 28 HA -0.03 0.16 0.59 -0.75 4.56 4.53 2o6tG1 TYR 28 HB2 -0.00 -0.07 -0.00 -0.04 3.06 2.95 2o6tG1 TYR 28 HB3 0.01 0.06 0.11 -0.04 2.98 3.12 2o6tG1 TYR 28 HD2 -0.01 0.05 -0.05 -0.04 7.15 7.09 2o6tG1 TYR 28 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.80 2o6tG1 GLY 29 H -0.05 0.78 -0.16 -0.55 8.43 8.45 2o6tG1 GLY 29 HA2 -0.15 0.04 0.24 -0.51 4.01 3.63 2o6tG1 GLY 29 HA3 -0.21 0.14 0.35 -0.51 4.01 3.78 2o6tG1 HIS 30 H 0.04 0.01 -0.15 -0.55 8.41 7.76 2o6tG1 HIS 30 HA 0.02 0.23 0.99 -0.75 4.63 5.11 2o6tG1 HIS 30 HB2 0.04 -0.09 -0.06 -0.04 3.26 3.10 2o6tG1 HIS 30 HB3 0.05 0.09 0.08 -0.04 3.20 3.38 2o6tG1 HIS 30 HD2 0.03 -0.02 -0.10 -0.04 6.97 6.83 2o6tG1 HIS 30 HE1 0.02 -0.01 -0.12 -0.04 7.75 7.60 2o6tG1 VAL 31 H 0.15 0.65 0.27 -0.55 8.24 8.77 2o6tG1 VAL 31 HA 0.02 0.20 0.23 -0.75 4.13 3.82 2o6tG1 VAL 31 HB 0.07 -0.04 0.02 -0.04 2.12 2.13 2o6tG1 VAL 31 HG13 -0.11 0.05 -0.14 -0.04 0.97 0.73 2o6tG1 VAL 31 HG23 0.09 -0.02 -0.21 -0.04 0.95 0.77 2o6tG1 ASN 32 H -0.05 0.58 0.36 -0.55 8.53 8.88 2o6tG1 ASN 32 HA -0.03 0.05 0.45 -0.75 4.76 4.48 2o6tG1 ASN 32 HB2 -0.10 0.14 0.17 -0.04 2.88 3.05 2o6tG1 ASN 32 HB3 -0.10 -0.08 0.11 -0.04 2.79 2.68 2o6tG1 ASN 32 HD21 -0.09 0.04 0.08 -0.04 7.03 7.03 2o6tG1 ASN 32 HD22 -0.09 0.03 0.10 -0.04 7.74 7.74 2o6tG1 ASN 33 H -0.14 0.17 0.17 -0.55 8.53 8.19 2o6tG1 ASN 33 HA -0.37 0.13 0.36 -0.75 4.76 4.13 2o6tG1 ASN 33 HB2 -0.56 0.05 0.01 -0.04 2.88 2.34 2o6tG1 ASN 33 HB3 -0.61 0.07 0.11 -0.04 2.79 2.32 2o6tG1 ASN 33 HD21 -0.02 0.03 -0.05 -0.04 7.03 6.94 2o6tG1 ASN 33 HD22 0.04 0.03 -0.28 -0.04 7.74 7.48 2o6tG1 VAL 34 H -0.05 0.08 -0.19 -0.55 8.24 7.53 2o6tG1 VAL 34 HA 0.15 0.12 0.36 -0.75 4.13 4.01 2o6tG1 VAL 34 HB -0.07 0.00 0.01 -0.04 2.12 2.02 2o6tG1 VAL 34 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.81 2o6tG1 VAL 34 HG23 -0.03 0.01 0.02 -0.04 0.95 0.91 2o6tG1 THR 35 H -0.08 0.29 -0.45 -0.55 8.28 7.49 2o6tG1 THR 35 HA -0.30 0.04 0.18 -0.75 4.39 3.55 2o6tG1 THR 35 HB -0.31 0.19 0.04 -0.04 4.32 4.20 2o6tG1 THR 35 HG23 -0.71 -0.02 -0.04 -0.04 1.22 0.41 2o6tG1 TYR 36 H 0.10 0.33 -0.36 -0.55 8.29 7.81 2o6tG1 TYR 36 HA -0.44 0.00 0.24 -0.75 4.56 3.60 2o6tG1 TYR 36 HB2 -0.39 0.20 -0.03 -0.04 3.06 2.80 2o6tG1 TYR 36 HB3 -0.64 -0.03 -0.12 -0.04 2.98 2.15 2o6tG1 TYR 36 HD2 -0.06 0.03 -0.06 -0.04 7.15 7.02 2o6tG1 TYR 36 HE2 0.02 0.12 -0.19 -0.04 6.85 6.75 2o6tG1 TYR 37 H -0.20 0.48 -0.36 -0.55 8.29 7.65 2o6tG1 TYR 37 HA -0.64 0.04 0.45 -0.75 4.56 3.65 2o6tG1 TYR 37 HB2 -0.18 0.20 0.11 -0.04 3.06 3.15 2o6tG1 TYR 37 HB3 -0.17 -0.03 -0.00 -0.04 2.98 2.73 2o6tG1 TYR 37 HD2 -0.04 0.01 0.01 -0.04 7.15 7.09 2o6tG1 TYR 37 HE2 0.10 0.00 -0.13 -0.04 6.85 6.78 2o6tG1 ALA 38 H -0.22 0.36 -0.20 -0.55 8.40 7.79 2o6tG1 ALA 38 HA -0.06 0.02 0.38 -0.75 4.34 3.93 2o6tG1 ALA 38 HB3 -0.20 0.05 0.07 -0.04 1.41 1.29 2o6tG1 PHE 39 H -0.40 0.36 -0.24 -0.55 8.34 7.50 2o6tG1 PHE 39 HA 0.03 0.04 0.44 -0.75 4.62 4.38 2o6tG1 PHE 39 HB2 -0.03 0.12 0.01 -0.04 3.15 3.21 2o6tG1 PHE 39 HB3 0.04 -0.02 -0.06 -0.04 3.06 2.99 2o6tG1 PHE 39 HD2 -0.17 -0.00 -0.14 -0.04 7.28 6.93 2o6tG1 PHE 39 HE2 -0.25 -0.00 -0.15 -0.04 7.38 6.94 2o6tG1 PHE 39 HZ -0.11 -0.07 -0.11 -0.04 7.32 6.98 2o6tG1 PHE 40 H 0.06 0.48 -0.21 -0.55 8.34 8.12 2o6tG1 PHE 40 HA 0.14 0.02 0.33 -0.75 4.62 4.35 2o6tG1 PHE 40 HB2 0.08 0.11 0.16 -0.04 3.15 3.46 2o6tG1 PHE 40 HB3 0.32 -0.05 -0.06 -0.04 3.06 3.23 2o6tG1 PHE 40 HD2 0.17 -0.03 -0.11 -0.04 7.28 7.27 2o6tG1 PHE 40 HE2 -0.06 0.08 -0.12 -0.04 7.38 7.23 2o6tG1 PHE 40 HZ -0.22 -0.05 -0.26 -0.04 7.32 6.75 2o6tG1 ASP 41 H 0.11 0.69 -0.08 -0.55 8.40 8.57 2o6tG1 ASP 41 HA -0.01 -0.02 0.22 -0.75 4.63 4.06 2o6tG1 ASP 41 HB2 -0.05 0.17 0.14 -0.04 2.71 2.94 2o6tG1 ASP 41 HB3 0.01 0.06 0.00 -0.04 2.70 2.74 2o6tG1 THR 42 H 0.13 0.47 -0.37 -0.55 8.28 7.96 2o6tG1 THR 42 HA 0.10 -0.02 0.43 -0.75 4.39 4.14 2o6tG1 THR 42 HB 0.18 0.09 0.12 -0.04 4.32 4.68 2o6tG1 THR 42 HG23 0.11 -0.02 -0.11 -0.04 1.22 1.16 2o6tG1 ALA 43 H 0.17 0.60 -0.15 -0.55 8.40 8.48 2o6tG1 ALA 43 HA 0.13 0.02 0.38 -0.75 4.34 4.12 2o6tG1 ALA 43 HB3 0.12 0.01 0.04 -0.04 1.41 1.54 2o6tG1 VAL 44 H 0.09 0.59 -0.11 -0.55 8.24 8.25 2o6tG1 VAL 44 HA -0.12 0.05 0.35 -0.75 4.13 3.66 2o6tG1 VAL 44 HB 0.04 0.08 0.07 -0.04 2.12 2.27 2o6tG1 VAL 44 HG13 -0.81 -0.02 -0.16 -0.04 0.97 -0.06 2o6tG1 VAL 44 HG23 -0.40 0.04 -0.04 -0.04 0.95 0.50 2o6tG1 ASN 45 H 0.10 0.57 -0.10 -0.55 8.53 8.55 2o6tG1 ASN 45 HA 0.13 -0.03 0.35 -0.75 4.76 4.46 2o6tG1 ASN 45 HB2 0.10 0.17 0.15 -0.04 2.88 3.26 2o6tG1 ASN 45 HB3 0.10 -0.05 0.01 -0.04 2.79 2.81 2o6tG1 ASN 45 HD21 0.20 -0.06 0.01 -0.04 7.03 7.14 2o6tG1 ASN 45 HD22 0.11 0.32 0.08 -0.04 7.74 8.21 2o6tG1 THR 46 H 0.10 0.59 -0.12 -0.55 8.28 8.30 2o6tG1 THR 46 HA 0.07 -0.02 0.51 -0.75 4.39 4.20 2o6tG1 THR 46 HB 0.13 0.13 0.12 -0.04 4.32 4.66 2o6tG1 THR 46 HG23 0.10 -0.02 -0.07 -0.04 1.22 1.19 2o6tG1 TYR 47 H 0.16 0.48 -0.30 -0.55 8.29 8.08 2o6tG1 TYR 47 HA -0.07 0.02 0.42 -0.75 4.56 4.18 2o6tG1 TYR 47 HB2 -0.16 0.04 0.06 -0.04 3.06 2.96 2o6tG1 TYR 47 HB3 -0.07 0.11 0.13 -0.04 2.98 3.10 2o6tG1 TYR 47 HD2 -0.50 -0.01 -0.16 -0.04 7.15 6.44 2o6tG1 TYR 47 HE2 -0.14 0.01 -0.24 -0.04 6.85 6.44 2o6tG1 LEU 48 H 0.17 0.73 0.03 -0.55 8.37 8.75 2o6tG1 LEU 48 HA 0.09 0.01 0.38 -0.75 4.35 4.07 2o6tG1 LEU 48 HB2 0.15 0.10 0.09 -0.04 1.64 1.94 2o6tG1 LEU 48 HB3 0.18 -0.11 -0.04 -0.04 1.64 1.63 2o6tG1 LEU 48 HG 0.21 0.20 -0.12 -0.04 1.64 1.89 2o6tG1 LEU 48 HD13 0.44 -0.03 -0.08 -0.04 0.93 1.23 2o6tG1 LEU 48 HD23 0.37 -0.02 -0.07 -0.04 0.89 1.13 2o6tG1 ILE 49 H 0.04 0.61 -0.26 -0.55 8.25 8.09 2o6tG1 ILE 49 HA 0.02 0.08 0.47 -0.75 4.18 3.99 2o6tG1 ILE 49 HB 0.03 0.08 0.17 -0.04 1.89 2.13 2o6tG1 ILE 49 HG12 0.05 -0.05 -0.05 -0.04 1.49 1.40 2o6tG1 ILE 49 HG13 0.06 0.18 0.05 -0.04 1.21 1.46 2o6tG1 ILE 49 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 2o6tG1 ILE 49 HD13 0.05 -0.04 -0.09 -0.04 0.88 0.76 2o6tG1 GLU 50 H -0.06 0.53 0.02 -0.55 8.60 8.55 2o6tG1 GLU 50 HA -0.04 0.03 0.26 -0.75 4.29 3.80 2o6tG1 GLU 50 HB2 -0.08 0.08 0.17 -0.04 2.09 2.21 2o6tG1 GLU 50 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.92 2o6tG1 GLU 50 HG2 0.01 -0.06 0.02 -0.04 2.34 2.26 2o6tG1 GLU 50 HG3 0.01 0.14 0.16 -0.04 2.34 2.61 2o6tG1 ARG 51 H -0.31 0.60 0.06 -0.55 8.46 8.25 2o6tG1 ARG 51 HA -0.19 0.19 0.87 -0.75 4.34 4.45 2o6tG1 ARG 51 HB2 -1.34 0.08 0.07 -0.04 1.90 0.67 2o6tG1 ARG 51 HB3 -0.46 -0.02 0.08 -0.04 1.80 1.36 2o6tG1 ARG 51 HG2 -0.32 -0.10 -0.15 -0.04 1.67 1.05 2o6tG1 ARG 51 HG3 -0.66 -0.01 0.00 -0.04 1.67 0.96 2o6tG1 ARG 51 HD2 -0.11 0.05 -0.01 -0.04 3.22 3.10 2o6tG1 ARG 51 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.07 2o6tG1 GLY 52 H -0.18 0.17 -0.17 -0.55 8.43 7.70 2o6tG1 GLY 52 HA2 -0.07 0.20 0.62 -0.51 4.01 4.26 2o6tG1 GLY 52 HA3 -0.04 -0.07 0.31 -0.51 4.01 3.69 2o6tG1 GLY 53 H -0.05 0.30 -0.27 -0.55 8.43 7.87 2o6tG1 GLY 53 HA2 -0.01 0.07 0.29 -0.51 4.01 3.85 2o6tG1 GLY 53 HA3 -0.01 -0.00 0.51 -0.51 4.01 3.99 2o6tG1 LEU 54 H 0.02 0.39 -0.28 -0.55 8.37 7.95 2o6tG1 LEU 54 HA 0.05 -0.04 0.32 -0.75 4.35 3.92 2o6tG1 LEU 54 HB2 0.10 0.03 -0.08 -0.04 1.64 1.66 2o6tG1 LEU 54 HB3 0.07 -0.03 -0.30 -0.04 1.64 1.34 2o6tG1 LEU 54 HG 0.07 -0.07 -0.34 -0.04 1.64 1.27 2o6tG1 LEU 54 HD13 0.12 -0.04 0.00 -0.04 0.93 0.97 2o6tG1 LEU 54 HD23 0.14 -0.00 -0.07 -0.04 0.89 0.91 2o6tG1 ASP 55 H 0.04 0.13 0.15 -0.55 8.40 8.18 2o6tG1 ASP 55 HA 0.02 0.20 0.87 -0.75 4.63 4.97 2o6tG1 ASP 55 HB2 0.02 0.22 0.07 -0.04 2.71 2.98 2o6tG1 ASP 55 HB3 0.02 -0.06 0.24 -0.04 2.70 2.86 2o6tG1 ILE 56 H 0.03 0.28 0.01 -0.55 8.25 8.02 2o6tG1 ILE 56 HA 0.03 0.11 0.22 -0.75 4.18 3.79 2o6tG1 ILE 56 HB 0.03 0.05 0.06 -0.04 1.89 1.98 2o6tG1 ILE 56 HG12 0.03 0.03 0.03 -0.04 1.49 1.54 2o6tG1 ILE 56 HG13 0.03 -0.02 -0.07 -0.04 1.21 1.11 2o6tG1 ILE 56 HG23 0.05 0.01 -0.06 -0.04 0.93 0.89 2o6tG1 ILE 56 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 2o6tG1 GLN 57 H 0.02 -0.05 -0.39 -0.55 8.47 7.51 2o6tG1 GLN 57 HA 0.02 0.19 0.59 -0.75 4.36 4.41 2o6tG1 GLN 57 HB2 0.01 -0.03 0.04 -0.04 2.15 2.13 2o6tG1 GLN 57 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 2o6tG1 GLN 57 HG2 0.02 -0.13 -0.03 -0.04 2.40 2.22 2o6tG1 GLN 57 HG3 0.01 0.03 -0.00 -0.04 2.39 2.40 2o6tG1 GLN 57 HE21 0.02 0.02 -0.04 -0.04 6.97 6.92 2o6tG1 GLN 57 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.59 2o6tG1 GLY 58 H 0.02 -0.06 -0.05 -0.55 8.43 7.78 2o6tG1 GLY 58 HA2 0.01 0.25 0.78 -0.51 4.01 4.54 2o6tG1 GLY 58 HA3 0.01 -0.03 0.23 -0.51 4.01 3.71 2o6tG1 GLY 59 H 0.02 0.42 0.07 -0.55 8.43 8.39 2o6tG1 GLY 59 HA2 0.02 -0.03 0.56 -0.51 4.01 4.06 2o6tG1 GLY 59 HA3 0.03 0.06 0.40 -0.51 4.01 3.99 2o6tG1 GLU 60 H 0.02 0.11 0.23 -0.55 8.60 8.41 2o6tG1 GLU 60 HA 0.02 0.12 0.55 -0.75 4.29 4.23 2o6tG1 GLU 60 HB2 0.01 0.01 0.21 -0.04 2.09 2.28 2o6tG1 GLU 60 HB3 0.02 0.02 -0.01 -0.04 1.99 1.97 2o6tG1 GLU 60 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 2o6tG1 GLU 60 HG3 0.01 -0.07 0.13 -0.04 2.34 2.37 2o6tG1 VAL 61 H 0.04 0.11 -0.11 -0.55 8.24 7.73 2o6tG1 VAL 61 HA 0.06 0.33 1.05 -0.75 4.13 4.81 2o6tG1 VAL 61 HB 0.05 -0.10 0.07 -0.04 2.12 2.10 2o6tG1 VAL 61 HG13 0.15 0.04 -0.26 -0.04 0.97 0.86 2o6tG1 VAL 61 HG23 0.03 -0.01 -0.22 -0.04 0.95 0.71 2o6tG1 ILE 62 H 0.06 0.49 0.18 -0.55 8.25 8.44 2o6tG1 ILE 62 HA 0.09 0.15 0.88 -0.75 4.18 4.55 2o6tG1 ILE 62 HB -0.02 0.02 -0.04 -0.04 1.89 1.81 2o6tG1 ILE 62 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.31 2o6tG1 ILE 62 HG13 -0.04 -0.06 -0.28 -0.04 1.21 0.79 2o6tG1 ILE 62 HG23 0.03 0.01 -0.29 -0.04 0.93 0.63 2o6tG1 ILE 62 HD13 -0.01 0.03 -0.13 -0.04 0.88 0.73 2o6tG1 GLY 63 H -0.16 0.16 0.06 -0.55 8.43 7.95 2o6tG1 GLY 63 HA2 -0.87 0.14 0.56 -0.51 4.01 3.33 2o6tG1 GLY 63 HA3 -1.25 -0.01 0.21 -0.51 4.01 2.46 2o6tG1 LEU 64 H -0.29 0.52 0.22 -0.55 8.37 8.27 2o6tG1 LEU 64 HA -0.07 0.12 0.83 -0.75 4.35 4.47 2o6tG1 LEU 64 HB2 -0.05 0.06 0.13 -0.04 1.64 1.73 2o6tG1 LEU 64 HB3 -0.02 0.07 0.00 -0.04 1.64 1.65 2o6tG1 LEU 64 HG -0.08 -0.01 -0.13 -0.04 1.64 1.38 2o6tG1 LEU 64 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.85 2o6tG1 LEU 64 HD23 -0.04 0.02 -0.09 -0.04 0.89 0.75 2o6tG1 VAL 65 H 0.08 0.15 0.14 -0.55 8.24 8.06 2o6tG1 VAL 65 HA 0.38 0.30 0.80 -0.75 4.13 4.85 2o6tG1 VAL 65 HB 0.01 -0.01 0.15 -0.04 2.12 2.23 2o6tG1 VAL 65 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 2o6tG1 VAL 65 HG23 0.03 0.00 -0.02 -0.04 0.95 0.93 2o6tG1 VAL 66 H 0.16 0.44 0.30 -0.55 8.24 8.59 2o6tG1 VAL 66 HA 0.04 0.25 1.03 -0.75 4.13 4.70 2o6tG1 VAL 66 HB 0.04 -0.01 0.10 -0.04 2.12 2.21 2o6tG1 VAL 66 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 2o6tG1 VAL 66 HG23 0.07 0.00 -0.14 -0.04 0.95 0.83 2o6tG1 SER 67 H 0.14 0.25 0.27 -0.55 8.46 8.58 2o6tG1 SER 67 HA 0.04 0.11 0.27 -0.75 4.49 4.16 2o6tG1 SER 67 HB2 0.05 0.01 0.13 -0.04 3.95 4.11 2o6tG1 SER 67 HB3 0.05 0.23 0.08 -0.04 3.93 4.25 2o6tG1 SER 68 H 0.05 0.34 0.24 -0.55 8.46 8.54 2o6tG1 SER 68 HA 0.24 0.16 0.70 -0.75 4.49 4.84 2o6tG1 SER 68 HB2 0.35 0.06 0.21 -0.04 3.95 4.53 2o6tG1 SER 68 HB3 0.13 0.02 -0.04 -0.04 3.93 3.99 2o6tG1 SER 69 H 0.37 0.58 0.44 -0.55 8.46 9.31 2o6tG1 SER 69 HA 0.23 0.11 0.65 -0.75 4.49 4.72 2o6tG1 SER 69 HB2 0.09 0.01 0.13 -0.04 3.95 4.13 2o6tG1 SER 69 HB3 0.10 0.07 -0.27 -0.04 3.93 3.80 2o6tG1 CYS 70 H 0.08 0.29 0.19 -0.55 8.50 8.51 2o6tG1 CYS 70 HA -0.08 0.18 0.77 -0.75 4.58 4.70 2o6tG1 CYS 70 HB2 -0.31 0.07 -0.34 -0.04 2.97 2.35 2o6tG1 CYS 70 HB3 -0.41 -0.04 -0.10 -0.04 2.97 2.38 2o6tG1 ASP 71 H -0.38 0.75 0.40 -0.55 8.40 8.62 2o6tG1 ASP 71 HA -0.31 0.12 0.84 -0.75 4.63 4.52 2o6tG1 ASP 71 HB2 -0.31 0.07 0.22 -0.04 2.71 2.65 2o6tG1 ASP 71 HB3 -0.48 0.05 -0.03 -0.04 2.70 2.19 2o6tG1 TYR 72 H -0.26 0.25 0.18 -0.55 8.29 7.91 2o6tG1 TYR 72 HA -0.57 0.12 1.01 -0.75 4.56 4.37 2o6tG1 TYR 72 HB2 -0.25 0.02 0.10 -0.04 3.06 2.88 2o6tG1 TYR 72 HB3 -0.34 0.03 -0.02 -0.04 2.98 2.62 2o6tG1 TYR 72 HD2 -0.67 0.04 -0.04 -0.04 7.15 6.43 2o6tG1 TYR 72 HE2 -0.69 0.02 -0.06 -0.04 6.85 6.07 2o6tG1 PHE 73 H -0.18 0.54 0.40 -0.55 8.34 8.54 2o6tG1 PHE 73 HA 0.00 0.12 0.76 -0.75 4.62 4.75 2o6tG1 PHE 73 HB2 -0.01 0.17 0.02 -0.04 3.15 3.29 2o6tG1 PHE 73 HB3 -0.00 -0.02 0.05 -0.04 3.06 3.05 2o6tG1 PHE 73 HD2 -0.02 0.10 -0.28 -0.04 7.28 7.03 2o6tG1 PHE 73 HE2 -0.03 -0.02 -0.14 -0.04 7.38 7.15 2o6tG1 PHE 73 HZ -0.03 0.00 -0.07 -0.04 7.32 7.18 2o6tG1 ALA 74 H 0.08 0.41 0.31 -0.55 8.40 8.65 2o6tG1 ALA 74 HA 0.02 0.10 0.62 -0.75 4.34 4.32 2o6tG1 ALA 74 HB3 0.06 0.03 -0.04 -0.04 1.41 1.42 2o6tG1 PRO 75 HA 0.05 0.03 0.23 -0.51 4.44 4.24 2o6tG1 PRO 75 HB2 -0.46 0.06 -0.01 -0.04 2.28 1.83 2o6tG1 PRO 75 HB3 -0.18 -0.01 0.03 -0.04 2.02 1.82 2o6tG1 PRO 75 HG2 -0.54 0.04 0.02 -0.04 2.03 1.50 2o6tG1 PRO 75 HG3 -0.38 0.04 0.04 -0.04 2.03 1.68 2o6tG1 PRO 75 HD2 -0.09 0.12 0.16 -0.04 3.68 3.83 2o6tG1 PRO 75 HD3 -0.08 0.14 0.19 -0.04 3.65 3.86 2o6tG1 VAL 76 H 0.15 0.11 0.20 -0.55 8.24 8.14 2o6tG1 VAL 76 HA 0.07 0.23 0.74 -0.75 4.13 4.42 2o6tG1 VAL 76 HB 0.05 -0.02 0.09 -0.04 2.12 2.20 2o6tG1 VAL 76 HG13 0.09 0.03 -0.16 -0.04 0.97 0.89 2o6tG1 VAL 76 HG23 0.05 -0.02 -0.15 -0.04 0.95 0.79 2o6tG1 ALA 77 H 0.08 0.26 0.15 -0.55 8.40 8.35 2o6tG1 ALA 77 HA 0.12 -0.08 0.67 -0.75 4.34 4.30 2o6tG1 ALA 77 HB3 0.12 0.09 0.04 -0.04 1.41 1.62 2o6tG1 PHE 78 H 0.17 0.09 0.06 -0.55 8.34 8.10 2o6tG1 PHE 78 HA 0.01 0.04 0.65 -0.75 4.62 4.57 2o6tG1 PHE 78 HB2 -0.01 0.02 0.02 -0.04 3.15 3.14 2o6tG1 PHE 78 HB3 -0.12 0.03 0.08 -0.04 3.06 3.01 2o6tG1 PHE 78 HD2 -0.01 -0.01 -0.44 -0.04 7.28 6.78 2o6tG1 PHE 78 HE2 0.27 0.06 -0.08 -0.04 7.38 7.59 2o6tG1 PHE 78 HZ 0.21 0.01 -0.04 -0.04 7.32 7.46 2o6tG1 PRO 79 HA -0.83 -0.01 0.31 -0.51 4.44 3.41 2o6tG1 PRO 79 HB2 -0.47 0.03 0.18 -0.04 2.28 1.98 2o6tG1 PRO 79 HB3 -1.56 -0.01 0.05 -0.04 2.02 0.47 2o6tG1 PRO 79 HG2 -0.24 0.02 -0.05 -0.04 2.03 1.72 2o6tG1 PRO 79 HG3 -0.29 0.02 0.04 -0.04 2.03 1.75 2o6tG1 PRO 79 HD2 -0.18 0.10 0.14 -0.04 3.68 3.70 2o6tG1 PRO 79 HD3 -0.28 0.10 0.17 -0.04 3.65 3.60 2o6tG1 GLN 80 H -0.08 0.91 0.46 -0.55 8.47 9.21 2o6tG1 GLN 80 HA -0.07 0.05 0.36 -0.75 4.36 3.95 2o6tG1 GLN 80 HB2 -0.00 -0.08 0.11 -0.04 2.15 2.14 2o6tG1 GLN 80 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 2o6tG1 GLN 80 HG2 -0.02 0.01 0.06 -0.04 2.40 2.41 2o6tG1 GLN 80 HG3 -0.02 0.08 0.04 -0.04 2.39 2.45 2o6tG1 GLN 80 HE21 0.03 0.04 0.05 -0.04 6.97 7.05 2o6tG1 GLN 80 HE22 0.01 0.02 0.04 -0.04 7.69 7.72 2o6tG1 ARG 81 H -0.03 0.15 0.24 -0.55 8.46 8.27 2o6tG1 ARG 81 HA -0.04 0.13 0.97 -0.75 4.34 4.64 2o6tG1 ARG 81 HB2 -0.03 -0.03 0.21 -0.04 1.90 2.00 2o6tG1 ARG 81 HB3 -0.03 0.04 0.09 -0.04 1.80 1.86 2o6tG1 ARG 81 HG2 -0.03 0.03 0.02 -0.04 1.67 1.65 2o6tG1 ARG 81 HG3 -0.04 0.01 0.06 -0.04 1.67 1.65 2o6tG1 ARG 81 HD2 -0.02 0.02 0.03 -0.04 3.22 3.20 2o6tG1 ARG 81 HD3 -0.02 -0.00 0.05 -0.04 3.22 3.20 2o6tG1 ILE 82 H -0.08 0.28 0.24 -0.55 8.25 8.14 2o6tG1 ILE 82 HA -0.02 0.23 1.21 -0.75 4.18 4.85 2o6tG1 ILE 82 HB -0.13 -0.04 0.05 -0.04 1.89 1.72 2o6tG1 ILE 82 HG12 -0.25 -0.03 -0.04 -0.04 1.49 1.12 2o6tG1 ILE 82 HG13 -0.24 0.15 0.14 -0.04 1.21 1.21 2o6tG1 ILE 82 HG23 -0.06 -0.01 -0.29 -0.04 0.93 0.52 2o6tG1 ILE 82 HD13 -0.89 -0.02 -0.16 -0.04 0.88 -0.23 2o6tG1 GLU 83 H 0.02 0.41 0.28 -0.55 8.60 8.77 2o6tG1 GLU 83 HA 0.03 0.14 0.75 -0.75 4.29 4.46 2o6tG1 GLU 83 HB2 0.03 -0.09 -0.36 -0.04 2.09 1.63 2o6tG1 GLU 83 HB3 0.16 0.01 -0.06 -0.04 1.99 2.05 2o6tG1 GLU 83 HG2 0.15 0.06 -0.26 -0.04 2.34 2.25 2o6tG1 GLU 83 HG3 0.04 0.00 -0.24 -0.04 2.34 2.10 2o6tG1 MET 84 H 0.08 0.82 0.31 -0.55 8.47 9.13 2o6tG1 MET 84 HA 0.13 0.26 1.17 -0.75 4.52 5.34 2o6tG1 MET 84 HB2 0.09 -0.04 0.10 -0.04 2.15 2.26 2o6tG1 MET 84 HB3 0.09 0.05 0.03 -0.04 2.03 2.17 2o6tG1 MET 84 HG2 -0.00 0.02 0.00 -0.04 2.63 2.61 2o6tG1 MET 84 HG3 0.12 0.05 -0.06 -0.04 2.56 2.64 2o6tG1 MET 84 HE3 0.30 0.06 -0.18 -0.04 2.10 2.24 2o6tG1 GLY 85 H 0.05 0.63 0.44 -0.55 8.43 9.01 2o6tG1 GLY 85 HA2 -0.53 0.39 1.10 -0.51 4.01 4.46 2o6tG1 GLY 85 HA3 -0.15 0.01 0.37 -0.51 4.01 3.73 2o6tG1 LEU 86 H -0.29 0.51 0.40 -0.55 8.37 8.43 2o6tG1 LEU 86 HA 0.02 0.28 1.08 -0.75 4.35 4.97 2o6tG1 LEU 86 HB2 -0.04 -0.04 -0.21 -0.04 1.64 1.31 2o6tG1 LEU 86 HB3 -0.06 -0.00 0.06 -0.04 1.64 1.59 2o6tG1 LEU 86 HG -0.15 0.01 -0.25 -0.04 1.64 1.21 2o6tG1 LEU 86 HD13 -0.06 0.02 -0.02 -0.04 0.93 0.83 2o6tG1 LEU 86 HD23 -0.22 -0.02 -0.18 -0.04 0.89 0.44 2o6tG1 ARG 87 H 0.09 0.78 0.48 -0.55 8.46 9.25 2o6tG1 ARG 87 HA -0.06 0.18 0.54 -0.75 4.34 4.24 2o6tG1 ARG 87 HB2 -0.09 0.16 0.22 -0.04 1.90 2.15 2o6tG1 ARG 87 HB3 -0.10 -0.02 0.19 -0.04 1.80 1.83 2o6tG1 ARG 87 HG2 -0.14 -0.04 -0.00 -0.04 1.67 1.44 2o6tG1 ARG 87 HG3 -0.08 -0.15 -0.17 -0.04 1.67 1.23 2o6tG1 ARG 87 HD2 -0.15 0.02 -0.00 -0.04 3.22 3.04 2o6tG1 ARG 87 HD3 -0.34 0.41 0.09 -0.04 3.22 3.34 2o6tG1 VAL 88 H -0.07 0.64 0.16 -0.55 8.24 8.43 2o6tG1 VAL 88 HA -0.09 0.12 1.16 -0.75 4.13 4.57 2o6tG1 VAL 88 HB -0.06 0.07 -0.09 -0.04 2.12 1.99 2o6tG1 VAL 88 HG13 -0.14 -0.00 -0.26 -0.04 0.97 0.53 2o6tG1 VAL 88 HG23 -0.04 -0.02 -0.10 -0.04 0.95 0.75 2o6tG1 ALA 89 H -0.12 0.58 0.29 -0.55 8.40 8.61 2o6tG1 ALA 89 HA -0.07 0.14 0.52 -0.75 4.34 4.18 2o6tG1 ALA 89 HB3 -0.07 -0.01 0.00 -0.04 1.41 1.30 2o6tG1 ARG 90 H -0.12 0.25 0.16 -0.55 8.46 8.20 2o6tG1 ARG 90 HA -0.05 0.16 0.72 -0.75 4.34 4.41 2o6tG1 ARG 90 HB2 -0.04 0.02 -0.05 -0.04 1.90 1.78 2o6tG1 ARG 90 HB3 -0.05 0.15 -0.23 -0.04 1.80 1.64 2o6tG1 LEU 91 H -0.04 0.25 0.14 -0.55 8.37 8.17 2o6tG1 LEU 91 HA -0.06 0.13 1.11 -0.75 4.35 4.79 2o6tG1 LEU 91 HB2 -0.04 -0.04 0.01 -0.04 1.64 1.52 2o6tG1 LEU 91 HB3 -0.03 0.07 0.06 -0.04 1.64 1.69 2o6tG1 LEU 91 HG -0.03 0.05 -0.03 -0.04 1.64 1.58 2o6tG1 LEU 91 HD13 -0.05 0.04 0.11 -0.04 0.93 0.99 2o6tG1 LEU 91 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 2o6tG1 GLY 92 H -0.01 0.79 0.29 -0.55 8.43 8.95 2o6tG1 GLY 92 HA2 -0.01 0.16 0.71 -0.51 4.01 4.36 2o6tG1 GLY 92 HA3 0.01 -0.16 0.45 -0.51 4.01 3.79 2o6tG1 ASN 93 H 0.01 0.09 0.20 -0.55 8.53 8.28 2o6tG1 ASN 93 HA -0.00 0.23 0.82 -0.75 4.76 5.05 2o6tG1 ASN 93 HB2 0.00 0.01 0.12 -0.04 2.88 2.97 2o6tG1 ASN 93 HB3 0.01 0.00 0.02 -0.04 2.79 2.78 2o6tG1 ASN 93 HD21 -0.00 0.01 0.03 -0.04 7.03 7.02 2o6tG1 ASN 93 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 2o6tG1 SER 94 H 0.04 -0.12 0.11 -0.55 8.46 7.95 2o6tG1 SER 94 HA 0.08 0.14 0.39 -0.75 4.49 4.35 2o6tG1 SER 94 HB2 0.10 0.05 0.24 -0.04 3.95 4.31 2o6tG1 SER 94 HB3 0.05 0.15 -0.05 -0.04 3.93 4.05 2o6tG1 SER 95 H 0.06 -0.12 0.14 -0.55 8.46 7.99 2o6tG1 SER 95 HA 0.15 0.34 1.19 -0.75 4.49 5.42 2o6tG1 SER 95 HB2 0.03 0.13 0.14 -0.04 3.95 4.21 2o6tG1 SER 95 HB3 0.05 -0.01 0.04 -0.04 3.93 3.96 2o6tG1 VAL 96 H 0.03 0.55 0.38 -0.55 8.24 8.65 2o6tG1 VAL 96 HA -0.11 0.18 0.72 -0.75 4.13 4.16 2o6tG1 VAL 96 HB -0.05 0.07 0.10 -0.04 2.12 2.20 2o6tG1 VAL 96 HG13 0.12 -0.03 -0.06 -0.04 0.97 0.96 2o6tG1 VAL 96 HG23 -0.63 0.01 -0.19 -0.04 0.95 0.10 2o6tG1 GLN 97 H -0.22 0.57 0.32 -0.55 8.47 8.59 2o6tG1 GLN 97 HA -0.28 0.26 1.24 -0.75 4.36 4.83 2o6tG1 GLN 97 HB2 -0.09 -0.02 -0.00 -0.04 2.15 2.00 2o6tG1 GLN 97 HB3 -0.12 -0.06 0.17 -0.04 2.02 1.97 2o6tG1 GLN 97 HG2 -0.10 -0.05 -0.34 -0.04 2.40 1.87 2o6tG1 GLN 97 HG3 -0.08 0.09 -0.03 -0.04 2.39 2.33 2o6tG1 GLN 97 HE21 -0.02 0.02 -0.09 -0.04 6.97 6.84 2o6tG1 GLN 97 HE22 -0.05 -0.05 -0.10 -0.04 7.69 7.45 2o6tG1 TYR 98 H -0.36 0.75 0.46 -0.55 8.29 8.59 2o6tG1 TYR 98 HA -0.19 0.18 0.98 -0.75 4.56 4.79 2o6tG1 TYR 98 HB2 -0.63 -0.11 0.13 -0.04 3.06 2.41 2o6tG1 TYR 98 HB3 -0.30 0.09 0.05 -0.04 2.98 2.78 2o6tG1 TYR 98 HD2 -0.86 0.09 -0.06 -0.04 7.15 6.28 2o6tG1 TYR 98 HE2 -0.44 -0.01 -0.11 -0.04 6.85 6.25 2o6tG1 GLU 99 H -0.00 0.90 0.45 -0.55 8.60 9.40 2o6tG1 GLU 99 HA -0.06 0.21 1.10 -0.75 4.29 4.79 2o6tG1 GLU 99 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 2o6tG1 GLU 99 HB3 0.05 0.07 0.11 -0.04 1.99 2.17 2o6tG1 GLU 99 HG2 -0.04 0.01 -0.44 -0.04 2.34 1.82 2o6tG1 GLU 99 HG3 -0.05 -0.03 -0.14 -0.04 2.34 2.09 2o6tG1 LEU 100 H -0.24 0.62 0.36 -0.55 8.37 8.56 2o6tG1 LEU 100 HA -0.11 0.41 1.14 -0.75 4.35 5.03 2o6tG1 LEU 100 HB2 -1.12 -0.11 -0.02 -0.04 1.64 0.35 2o6tG1 LEU 100 HB3 -0.27 0.02 0.07 -0.04 1.64 1.42 2o6tG1 LEU 100 HG -0.13 0.11 -0.24 -0.04 1.64 1.35 2o6tG1 LEU 100 HD13 -0.22 -0.03 -0.21 -0.04 0.93 0.43 2o6tG1 LEU 100 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2o6tG1 ALA 101 H -0.33 0.52 0.40 -0.55 8.40 8.45 2o6tG1 ALA 101 HA -0.16 0.12 0.73 -0.75 4.34 4.27 2o6tG1 ALA 101 HB3 -0.52 0.02 0.07 -0.04 1.41 0.94 2o6tG1 LEU 102 H -0.17 0.61 0.36 -0.55 8.37 8.62 2o6tG1 LEU 102 HA -0.02 0.22 0.97 -0.75 4.35 4.77 2o6tG1 LEU 102 HB2 0.24 -0.01 -0.01 -0.04 1.64 1.81 2o6tG1 LEU 102 HB3 0.13 -0.10 0.11 -0.04 1.64 1.75 2o6tG1 LEU 102 HG -0.00 0.05 0.03 -0.04 1.64 1.68 2o6tG1 LEU 102 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 2o6tG1 LEU 102 HD23 0.05 -0.01 -0.35 -0.04 0.89 0.54 2o6tG1 PHE 103 H 0.12 0.59 0.35 -0.55 8.34 8.85 2o6tG1 PHE 103 HA 0.05 0.11 0.92 -0.75 4.62 4.95 2o6tG1 PHE 103 HB2 0.00 -0.04 -0.04 -0.04 3.15 3.03 2o6tG1 PHE 103 HB3 -0.01 0.23 -0.08 -0.04 3.06 3.16 2o6tG1 PHE 103 HD2 0.06 0.09 -0.36 -0.04 7.28 7.03 2o6tG1 PHE 103 HE2 -0.06 0.04 -0.19 -0.04 7.38 7.13 2o6tG1 PHE 103 HZ 0.07 0.02 -0.44 -0.04 7.32 6.93 2o6tG1 LEU 104 H 0.13 0.18 0.10 -0.55 8.37 8.24 2o6tG1 LEU 104 HA 0.04 0.10 0.77 -0.75 4.35 4.50 2o6tG1 LEU 104 HB2 0.07 -0.03 0.15 -0.04 1.64 1.79 2o6tG1 LEU 104 HB3 0.03 0.11 -0.02 -0.04 1.64 1.73 2o6tG1 LEU 104 HG 0.05 -0.05 0.03 -0.04 1.64 1.63 2o6tG1 LEU 104 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 2o6tG1 LEU 104 HD23 0.02 0.01 0.06 -0.04 0.89 0.93 2o6tG1 GLU 105 H 0.00 0.71 0.32 -0.55 8.60 9.09 2o6tG1 GLU 105 HA -0.02 -0.03 0.19 -0.75 4.29 3.67 2o6tG1 GLU 105 HB2 -0.02 0.00 -0.13 -0.04 2.09 1.90 2o6tG1 GLU 105 HB3 -0.02 -0.02 0.09 -0.04 1.99 2.00 2o6tG1 GLU 105 HG2 -0.04 0.03 -0.12 -0.04 2.34 2.16 2o6tG1 GLU 105 HG3 -0.04 -0.00 -0.06 -0.04 2.34 2.20 2o6tG1 GLY 106 H -0.09 0.10 0.10 -0.55 8.43 8.00 2o6tG1 GLY 106 HA2 -0.11 -0.00 0.30 -0.51 4.01 3.69 2o6tG1 GLY 106 HA3 -0.05 0.05 0.39 -0.51 4.01 3.89 2o6tG1 GLN 107 H -0.02 0.56 -0.21 -0.55 8.47 8.26 2o6tG1 GLN 107 HA -0.02 0.14 0.86 -0.75 4.36 4.59 2o6tG1 GLN 107 HB2 0.08 0.03 0.03 -0.04 2.15 2.24 2o6tG1 GLN 107 HB3 0.05 -0.13 0.09 -0.04 2.02 2.00 2o6tG1 ARG 108 H 0.04 0.06 0.18 -0.55 8.46 8.19 2o6tG1 ARG 108 HA -0.10 0.11 0.27 -0.75 4.34 3.87 2o6tG1 ARG 108 HB2 -0.04 0.04 0.00 -0.04 1.90 1.86 2o6tG1 ARG 108 HB3 0.00 0.00 0.15 -0.04 1.80 1.92 2o6tG1 ARG 108 HG2 0.01 0.03 -0.02 -0.04 1.67 1.65 2o6tG1 ARG 108 HG3 0.05 0.04 -0.26 -0.04 1.67 1.45 2o6tG1 ARG 108 HD2 0.02 -0.12 0.04 -0.04 3.22 3.11 2o6tG1 ARG 108 HD3 -0.04 0.01 0.03 -0.04 3.22 3.17 2o6tG1 GLU 109 H 0.11 -0.02 0.12 -0.55 8.60 8.26 2o6tG1 GLU 109 HA 0.20 0.28 0.91 -0.75 4.29 4.92 2o6tG1 GLU 109 HB2 0.06 -0.09 0.08 -0.04 2.09 2.09 2o6tG1 GLU 109 HB3 0.07 0.01 -0.02 -0.04 1.99 2.01 2o6tG1 GLU 109 HG2 -0.01 0.06 -0.05 -0.04 2.34 2.31 2o6tG1 GLU 109 HG3 0.04 0.16 0.04 -0.04 2.34 2.54 2o6tG1 ALA 110 H 0.12 0.36 0.17 -0.55 8.40 8.49 2o6tG1 ALA 110 HA -0.39 0.10 0.26 -0.75 4.34 3.55 2o6tG1 ALA 110 HB3 -0.14 0.00 0.00 -0.04 1.41 1.23 2o6tG1 CYS 111 H -0.12 0.72 0.44 -0.55 8.50 8.99 2o6tG1 CYS 111 HA 0.13 0.11 0.58 -0.75 4.58 4.64 2o6tG1 CYS 111 HB2 0.09 -0.05 0.03 -0.04 2.97 3.00 2o6tG1 CYS 111 HB3 0.15 0.10 0.06 -0.04 2.97 3.23 2o6tG1 ALA 112 H -0.01 0.27 0.23 -0.55 8.40 8.34 2o6tG1 ALA 112 HA -0.51 0.12 0.54 -0.75 4.34 3.75 2o6tG1 ALA 112 HB3 -0.25 0.02 0.07 -0.04 1.41 1.22 2o6tG1 ALA 113 H -0.37 0.64 0.39 -0.55 8.40 8.52 2o6tG1 ALA 113 HA -0.04 0.18 1.04 -0.75 4.34 4.77 2o6tG1 ALA 113 HB3 0.16 0.02 0.00 -0.04 1.41 1.55 2o6tG1 GLY 114 H -0.22 0.60 0.36 -0.55 8.43 8.63 2o6tG1 GLY 114 HA2 0.00 0.04 0.52 -0.51 4.01 4.06 2o6tG1 GLY 114 HA3 0.11 0.20 0.62 -0.51 4.01 4.43 2o6tG1 ARG 115 H 0.14 0.53 0.42 -0.55 8.46 9.00 2o6tG1 ARG 115 HA -0.03 0.35 0.96 -0.75 4.34 4.86 2o6tG1 ARG 115 HB2 0.08 -0.10 0.04 -0.04 1.90 1.89 2o6tG1 ARG 115 HB3 0.04 0.03 -0.02 -0.04 1.80 1.81 2o6tG1 ARG 115 HG2 0.00 0.07 -0.08 -0.04 1.67 1.63 2o6tG1 ARG 115 HG3 0.01 -0.05 -0.43 -0.04 1.67 1.15 2o6tG1 ARG 115 HD2 0.03 -0.00 -0.09 -0.04 3.22 3.11 2o6tG1 ARG 115 HD3 0.02 0.04 -0.10 -0.04 3.22 3.14 2o6tG1 PHE 116 H -0.01 0.48 0.39 -0.55 8.34 8.65 2o6tG1 PHE 116 HA 0.09 0.10 0.10 -0.75 4.62 4.14 2o6tG1 PHE 116 HB2 0.13 0.15 0.44 -0.04 3.15 3.82 2o6tG1 PHE 116 HB3 0.21 0.06 0.31 -0.04 3.06 3.60 2o6tG1 PHE 116 HD2 0.09 0.05 -0.16 -0.04 7.28 7.22 2o6tG1 PHE 116 HE2 -0.39 0.02 -0.25 -0.04 7.38 6.72 2o6tG1 PHE 116 HZ -0.44 -0.00 -0.11 -0.04 7.32 6.72 2o6tG1 VAL 117 H 0.33 0.55 0.37 -0.55 8.24 8.93 2o6tG1 VAL 117 HA -0.09 0.37 1.30 -0.75 4.13 4.95 2o6tG1 VAL 117 HB 0.10 -0.12 0.11 -0.04 2.12 2.17 2o6tG1 VAL 117 HG13 0.01 0.03 -0.14 -0.04 0.97 0.82 2o6tG1 VAL 117 HG23 0.02 -0.00 -0.14 -0.04 0.95 0.78 2o6tG1 HIS 118 H 0.01 0.55 0.41 -0.55 8.41 8.84 2o6tG1 HIS 118 HA 0.07 0.31 0.90 -0.75 4.63 5.15 2o6tG1 HIS 118 HB2 0.07 0.02 0.14 -0.04 3.26 3.44 2o6tG1 HIS 118 HB3 -0.42 -0.01 -0.12 -0.04 3.20 2.60 2o6tG1 HIS 118 HD2 0.26 0.04 -0.53 -0.04 6.97 6.70 2o6tG1 HIS 118 HE1 0.11 -0.01 -0.10 -0.04 7.75 7.71 2o6tG1 VAL 119 H -0.03 0.81 0.32 -0.55 8.24 8.78 2o6tG1 VAL 119 HA 0.06 0.20 0.76 -0.75 4.13 4.40 2o6tG1 VAL 119 HB 0.00 0.01 0.10 -0.04 2.12 2.19 2o6tG1 VAL 119 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.78 2o6tG1 VAL 119 HG23 0.04 -0.03 -0.15 -0.04 0.95 0.77 2o6tG1 PHE 120 H 0.28 0.68 0.22 -0.55 8.34 8.97 2o6tG1 PHE 120 HA -0.03 0.18 0.50 -0.75 4.62 4.51 2o6tG1 PHE 120 HB2 0.01 0.08 0.09 -0.04 3.15 3.30 2o6tG1 PHE 120 HB3 0.00 0.01 -0.14 -0.04 3.06 2.89 2o6tG1 PHE 120 HD2 0.02 0.11 -0.25 -0.04 7.28 7.11 2o6tG1 PHE 120 HE2 0.09 -0.01 -0.16 -0.04 7.38 7.26 2o6tG1 PHE 120 HZ 0.28 0.01 -0.12 -0.04 7.32 7.45 2o6tG1 VAL 121 H 0.03 0.52 0.35 -0.55 8.24 8.59 2o6tG1 VAL 121 HA 0.06 0.17 0.85 -0.75 4.13 4.46 2o6tG1 VAL 121 HB 0.02 -0.08 -0.54 -0.04 2.12 1.49 2o6tG1 VAL 121 HG13 0.01 0.04 -0.35 -0.04 0.97 0.63 2o6tG1 VAL 121 HG23 -0.00 0.01 -0.23 -0.04 0.95 0.69 2o6tG1 GLU 122 H 0.03 0.67 0.20 -0.55 8.60 8.95 2o6tG1 GLU 122 HA 0.03 0.22 0.85 -0.75 4.29 4.64 2o6tG1 GLU 122 HB2 0.02 0.09 0.15 -0.04 2.09 2.31 2o6tG1 GLU 122 HB3 0.02 -0.17 0.21 -0.04 1.99 2.01 2o6tG1 GLU 122 HG2 0.02 -0.08 0.06 -0.04 2.34 2.29 2o6tG1 GLU 122 HG3 0.02 0.07 0.11 -0.04 2.34 2.50 2o6tG1 ARG 123 H 0.02 0.82 0.32 -0.55 8.46 9.07 2o6tG1 ARG 123 HA 0.01 0.04 0.15 -0.75 4.34 3.79 2o6tG1 ARG 123 HB2 0.02 0.04 -0.12 -0.04 1.90 1.80 2o6tG1 ARG 123 HB3 0.02 -0.05 0.10 -0.04 1.80 1.82 2o6tG1 ARG 123 HG2 0.01 -0.01 -0.27 -0.04 1.67 1.36 2o6tG1 ARG 123 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.54 2o6tG1 ARG 123 HD2 0.01 0.23 -0.09 -0.04 3.22 3.34 2o6tG1 ARG 123 HD3 0.01 -0.06 -0.11 -0.04 3.22 3.02 2o6tG1 ARG 124 H 0.01 0.06 -0.12 -0.55 8.46 7.86 2o6tG1 ARG 124 HA 0.01 0.16 0.51 -0.75 4.34 4.26 2o6tG1 SER 125 H 0.01 0.04 -0.17 -0.55 8.46 7.79 2o6tG1 SER 125 HA 0.01 0.22 0.58 -0.75 4.49 4.54 2o6tG1 SER 125 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 2o6tG1 SER 125 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 2o6tG1 SER 126 H 0.01 0.53 -0.14 -0.55 8.46 8.31 2o6tG1 SER 126 HA 0.01 0.06 0.20 -0.75 4.49 4.00 2o6tG1 SER 126 HB2 0.00 0.14 -0.19 -0.04 3.95 3.86 2o6tG1 SER 126 HB3 0.00 -0.05 0.21 -0.04 3.93 4.05 2o6tG1 ARG 127 H 0.01 -0.07 -0.31 -0.55 8.46 7.55 2o6tG1 ARG 127 HA 0.01 0.22 0.66 -0.75 4.34 4.48 2o6tG1 ARG 127 HB2 0.01 -0.14 0.07 -0.04 1.90 1.80 2o6tG1 ARG 127 HB3 0.01 0.12 -0.04 -0.04 1.80 1.86 2o6tG1 ARG 127 HG2 0.01 0.05 -0.01 -0.04 1.67 1.68 2o6tG1 ARG 127 HG3 0.01 0.09 -0.11 -0.04 1.67 1.62 2o6tG1 ARG 127 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2o6tG1 ARG 127 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 2o6tG1 PRO 128 HA 0.05 0.16 0.41 -0.51 4.44 4.55 2o6tG1 PRO 128 HB2 0.03 -0.02 -0.04 -0.04 2.28 2.21 2o6tG1 PRO 128 HB3 0.04 -0.00 0.00 -0.04 2.02 2.02 2o6tG1 PRO 128 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 2o6tG1 PRO 128 HG3 0.02 0.06 0.04 -0.04 2.03 2.10 2o6tG1 PRO 128 HD2 0.02 0.05 0.21 -0.04 3.68 3.92 2o6tG1 PRO 128 HD3 0.02 0.29 0.27 -0.04 3.65 4.18 2o6tG1 VAL 129 H 0.07 0.70 0.39 -0.55 8.24 8.85 2o6tG1 VAL 129 HA 0.03 0.06 0.69 -0.75 4.13 4.16 2o6tG1 VAL 129 HB 0.04 0.01 -0.20 -0.04 2.12 1.92 2o6tG1 VAL 129 HG13 0.06 0.09 -0.31 -0.04 0.97 0.77 2o6tG1 VAL 129 HG23 0.02 -0.02 0.03 -0.04 0.95 0.93 2o6tG1 ALA 130 H 0.01 0.04 0.10 -0.55 8.40 8.01 2o6tG1 ALA 130 HA 0.00 0.27 0.64 -0.75 4.34 4.50 2o6tG1 ALA 130 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.41 2o6tG1 ILE 131 H -0.03 0.34 0.18 -0.55 8.25 8.19 2o6tG1 ILE 131 HA -0.25 0.06 0.46 -0.75 4.18 3.70 2o6tG1 ILE 131 HB -0.13 -0.01 0.01 -0.04 1.89 1.71 2o6tG1 ILE 131 HG12 -0.14 -0.01 -0.20 -0.04 1.49 1.09 2o6tG1 ILE 131 HG13 -0.01 0.03 -0.19 -0.04 1.21 1.00 2o6tG1 ILE 131 HG23 -0.56 0.00 -0.17 -0.04 0.93 0.16 2o6tG1 ILE 131 HD13 -0.01 0.03 -0.27 -0.04 0.88 0.59 2o6tG1 PRO 132 HA -0.06 0.05 0.37 -0.51 4.44 4.30 2o6tG1 PRO 132 HB2 -0.09 -0.15 0.00 -0.04 2.28 2.00 2o6tG1 PRO 132 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 2o6tG1 PRO 132 HG2 -0.07 0.03 0.03 -0.04 2.03 1.97 2o6tG1 PRO 132 HG3 -0.04 0.07 0.06 -0.04 2.03 2.08 2o6tG1 PRO 132 HD2 -0.44 0.02 0.13 -0.04 3.68 3.34 2o6tG1 PRO 132 HD3 -0.13 0.34 0.20 -0.04 3.65 4.01 2o6tG1 GLN 133 H -0.04 0.16 0.17 -0.55 8.47 8.21 2o6tG1 GLN 133 HA -0.04 0.12 0.32 -0.75 4.36 4.00 2o6tG1 GLN 133 HB2 -0.03 0.03 0.16 -0.04 2.15 2.28 2o6tG1 GLN 133 HB3 -0.02 -0.03 0.11 -0.04 2.02 2.03 2o6tG1 GLN 133 HG2 -0.02 0.02 0.00 -0.04 2.40 2.37 2o6tG1 GLN 133 HG3 -0.02 0.02 -0.13 -0.04 2.39 2.22 2o6tG1 GLN 133 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 2o6tG1 GLN 133 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.62 2o6tG1 GLU 134 H -0.04 0.07 -0.13 -0.55 8.60 7.96 2o6tG1 GLU 134 HA -0.03 0.07 0.40 -0.75 4.29 3.98 2o6tG1 GLU 134 HB2 -0.03 -0.12 0.09 -0.04 2.09 1.99 2o6tG1 GLU 134 HB3 -0.03 0.42 0.01 -0.04 1.99 2.35 2o6tG1 LEU 135 H -0.08 0.13 -0.24 -0.55 8.37 7.63 2o6tG1 LEU 135 HA -0.02 0.10 0.58 -0.75 4.35 4.26 2o6tG1 LEU 135 HB2 -0.26 0.09 0.04 -0.04 1.64 1.47 2o6tG1 LEU 135 HB3 -0.13 -0.04 -0.02 -0.04 1.64 1.40 2o6tG1 LEU 135 HG -0.09 -0.04 -0.01 -0.04 1.64 1.46 2o6tG1 LEU 135 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2o6tG1 LEU 135 HD23 0.02 0.04 -0.09 -0.04 0.89 0.82 2o6tG1 ARG 136 H -0.09 0.53 -0.16 -0.55 8.46 8.18 2o6tG1 ARG 136 HA -0.04 -0.02 0.31 -0.75 4.34 3.83 2o6tG1 ARG 136 HB2 -0.05 0.10 0.06 -0.04 1.90 1.97 2o6tG1 ARG 136 HB3 -0.03 -0.02 -0.08 -0.04 1.80 1.62 2o6tG1 ARG 136 HG2 -0.07 -0.05 -0.04 -0.04 1.67 1.47 2o6tG1 ARG 136 HG3 -0.10 0.08 -0.19 -0.04 1.67 1.41 2o6tG1 ARG 136 HD2 -0.04 -0.02 -0.06 -0.04 3.22 3.05 2o6tG1 ARG 136 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.07 2o6tG1 ASP 137 H -0.02 0.56 -0.22 -0.55 8.40 8.16 2o6tG1 ASP 137 HA 0.00 0.01 0.50 -0.75 4.63 4.39 2o6tG1 ASP 137 HB2 -0.01 0.09 0.16 -0.04 2.71 2.90 2o6tG1 ASP 137 HB3 -0.00 -0.00 0.02 -0.04 2.70 2.67 2o6tG1 ALA 138 H 0.02 0.40 -0.22 -0.55 8.40 8.05 2o6tG1 ALA 138 HA 0.07 0.10 0.62 -0.75 4.34 4.36 2o6tG1 ALA 138 HB3 -0.03 0.04 -0.09 -0.04 1.41 1.30 2o6tG1 LEU 139 H 0.09 0.72 0.00 -0.55 8.37 8.63 2o6tG1 LEU 139 HA 0.13 0.03 0.55 -0.75 4.35 4.31 2o6tG1 LEU 139 HB2 0.02 0.06 0.02 -0.04 1.64 1.71 2o6tG1 LEU 139 HB3 0.03 -0.08 -0.02 -0.04 1.64 1.53 2o6tG1 LEU 139 HG 0.11 0.39 0.00 -0.04 1.64 2.10 2o6tG1 LEU 139 HD13 0.07 -0.04 -0.19 -0.04 0.93 0.73 2o6tG1 LEU 139 HD23 0.29 -0.02 -0.11 -0.04 0.89 1.01 2o6tG1 ALA 140 H 0.03 0.44 -0.37 -0.55 8.40 7.97 2o6tG1 ALA 140 HA 0.00 -0.04 0.27 -0.75 4.34 3.82 2o6tG1 ALA 140 HB3 0.01 0.06 0.07 -0.04 1.41 1.51 2o6tG1 ALA 141 H 0.07 0.24 -0.38 -0.55 8.40 7.78 2o6tG1 ALA 141 HA 0.04 0.08 0.69 -0.75 4.34 4.39 2o6tG1 ALA 141 HB3 0.12 0.04 0.11 -0.04 1.41 1.64 2o6tG1 LEU 142 H -0.01 0.69 -0.34 -0.55 8.37 8.17 2o6tG1 LEU 142 HA -0.07 0.18 0.78 -0.75 4.35 4.49 2o6tG1 LEU 142 HB2 -0.09 0.09 0.02 -0.04 1.64 1.61 2o6tG1 LEU 142 HB3 -0.13 -0.24 0.07 -0.04 1.64 1.30 2o6tG1 LEU 142 HG -0.44 0.12 -0.12 -0.04 1.64 1.16 2o6tG1 LEU 142 HD13 -0.52 -0.05 -0.15 -0.04 0.93 0.17 2o6tG1 LEU 142 HD23 -0.39 0.04 -0.16 -0.04 0.89 0.34 2o6tG1 GLN 143 H -0.02 0.26 -0.19 -0.55 8.47 7.98 2o6tG1 GLN 143 HA -0.05 0.19 0.88 -0.75 4.36 4.63 2o6tG1 GLN 143 HB2 -0.02 0.23 0.16 -0.04 2.15 2.48 2o6tG1 GLN 143 HB3 -0.03 -0.16 0.04 -0.04 2.02 1.84 2o6tG1 GLN 143 HG2 -0.04 -0.01 -0.09 -0.04 2.40 2.22 2o6tG1 GLN 143 HG3 -0.02 0.16 -0.13 -0.04 2.39 2.36 2o6tG1 GLN 143 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.82 2o6tG1 GLN 143 HE22 -0.04 -0.03 -0.15 -0.04 7.69 7.43 2o6tG1 SER 144 H -0.04 -0.00 0.11 -0.55 8.46 7.99 2o6tG1 SER 144 HA -0.05 0.18 -0.51 -0.75 4.49 3.36 2o6tG1 SER 144 HB2 -0.05 0.01 0.21 -0.04 3.95 4.07 2o6tG1 SER 144 HB3 -0.06 -0.04 0.18 -0.04 3.93 3.97 2o6tG1 SER 145 H -0.02 0.18 0.13 -0.55 8.46 8.20 2o6tG1 SER 145 HA -0.03 -0.28 -0.10 -0.75 4.49 3.32