============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 3 0.840 -34.685 7.945 0.657 -99.200 -91.000 HIS 12 0.900 -23.247 26.138 9.375 -99.200 -91.000 TYR 21 0.840 -17.649 36.778 -1.471 -99.200 -91.000 PHE 27 1.000 -17.264 23.291 -3.429 -99.200 -91.000 TYR 40 0.840 -26.327 8.915 10.504 -99.200 -91.000 TYR 48 0.840 -32.468 -3.108 9.942 -99.200 -91.000 PHE 92 1.000 -22.021 3.686 2.474 -99.200 -91.000 TYR 119 0.840 -14.263 13.179 -24.150 -99.200 -91.000 TYR 121 0.840 -12.551 13.037 -18.301 -99.200 -91.000 TYR 122 0.840 -9.630 6.236 -16.300 -99.200 -91.000 TYR 164 0.840 -28.938 3.492 -1.775 -99.200 -91.000 TYR 173 0.840 -35.052 18.895 -17.685 -99.200 -91.000 TYR 182 0.840 -32.795 4.786 -15.620 -99.200 -91.000 PHE 184 1.000 -39.390 0.467 -9.549 -99.200 -91.000 TYR 186 0.840 -33.784 3.067 -2.450 -99.200 -91.000 PHE 188 1.000 -30.308 8.838 0.255 -99.200 -91.000 TYR 201 0.840 -22.014 26.184 -15.269 -99.200 -91.000 PHE 214 1.000 -10.550 18.469 -6.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xttC1 PRO 2 HA -0.20 -0.14 0.23 -0.51 4.44 3.83 1xttC1 PRO 2 HB2 -0.25 -0.04 -0.15 -0.04 2.28 1.79 1xttC1 PRO 2 HB3 -0.25 -0.05 0.03 -0.04 2.02 1.71 1xttC1 PRO 2 HG2 -0.76 -0.10 -0.05 -0.04 2.03 1.07 1xttC1 PRO 2 HG3 -0.76 -0.03 -0.05 -0.04 2.03 1.15 1xttC1 PRO 2 HD2 -0.40 0.05 -0.43 -0.04 3.68 2.86 1xttC1 PRO 2 HD3 -0.29 -0.04 0.03 -0.04 3.65 3.31 1xttC1 LEU 3 H -0.23 0.12 0.11 -0.55 8.37 7.83 1xttC1 LEU 3 HA -0.04 0.27 0.98 -0.75 4.35 4.82 1xttC1 LEU 3 HB2 -0.08 0.01 -0.02 -0.04 1.64 1.51 1xttC1 LEU 3 HB3 -0.14 -0.04 0.11 -0.04 1.64 1.53 1xttC1 LEU 3 HG -0.08 -0.05 -0.38 -0.04 1.64 1.08 1xttC1 LEU 3 HD13 -0.01 0.05 -0.12 -0.04 0.93 0.81 1xttC1 LEU 3 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 1xttC1 TYR 4 H -0.04 0.85 0.26 -0.55 8.29 8.81 1xttC1 TYR 4 HA -0.22 0.14 0.91 -0.75 4.56 4.64 1xttC1 TYR 4 HB2 -1.57 -0.00 0.08 -0.04 3.06 1.53 1xttC1 TYR 4 HB3 -0.67 -0.03 -0.07 -0.04 2.98 2.18 1xttC1 TYR 4 HD2 -0.24 0.02 -0.27 -0.04 7.15 6.61 1xttC1 TYR 4 HE2 -0.04 0.03 -0.14 -0.04 6.85 6.66 1xttC1 VAL 5 H -0.07 0.20 0.01 -0.55 8.24 7.83 1xttC1 VAL 5 HA 0.03 0.26 0.76 -0.75 4.13 4.42 1xttC1 VAL 5 HB -0.02 -0.02 0.12 -0.04 2.12 2.16 1xttC1 VAL 5 HG13 0.02 -0.03 -0.29 -0.04 0.97 0.63 1xttC1 VAL 5 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.69 1xttC1 ILE 6 H 0.09 0.79 0.31 -0.55 8.25 8.89 1xttC1 ILE 6 HA 0.09 0.08 0.68 -0.75 4.18 4.28 1xttC1 ILE 6 HB 0.13 -0.00 0.21 -0.04 1.89 2.19 1xttC1 ILE 6 HG12 0.23 0.15 -0.01 -0.04 1.49 1.82 1xttC1 ILE 6 HG13 0.33 -0.02 -0.03 -0.04 1.21 1.45 1xttC1 ILE 6 HG23 0.13 -0.04 -0.03 -0.04 0.93 0.96 1xttC1 ILE 6 HD13 0.22 0.01 -0.25 -0.04 0.88 0.81 1xttC1 ASP 7 H 0.05 0.32 -0.04 -0.55 8.40 8.19 1xttC1 ASP 7 HA 0.04 0.20 0.97 -0.75 4.63 5.09 1xttC1 ASP 7 HB2 0.03 -0.06 0.17 -0.04 2.71 2.81 1xttC1 ASP 7 HB3 0.03 0.22 -0.01 -0.04 2.70 2.90 1xttC1 LYS 8 H 0.05 0.12 -0.16 -0.55 8.42 7.88 1xttC1 LYS 8 HA 0.04 0.22 0.61 -0.75 4.32 4.43 1xttC1 LYS 8 HB2 0.05 -0.17 0.03 -0.04 1.87 1.73 1xttC1 LYS 8 HB3 0.04 0.06 0.13 -0.04 1.79 1.98 1xttC1 LYS 8 HG2 0.07 -0.05 -0.02 -0.04 1.46 1.41 1xttC1 LYS 8 HG3 0.07 0.06 0.01 -0.04 1.46 1.56 1xttC1 LYS 8 HD2 0.04 0.03 -0.10 -0.04 1.69 1.62 1xttC1 LYS 8 HD3 0.06 0.06 -0.02 -0.04 1.68 1.74 1xttC1 LYS 8 HE2 0.06 0.01 0.01 -0.04 2.99 3.04 1xttC1 LYS 8 HE3 0.04 -0.02 0.05 -0.04 2.99 3.02 1xttC1 PRO 9 HA 0.04 0.10 0.39 -0.51 4.44 4.46 1xttC1 PRO 9 HB2 0.01 -0.02 0.11 -0.04 2.28 2.34 1xttC1 PRO 9 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 1xttC1 PRO 9 HG2 0.01 0.08 0.11 -0.04 2.03 2.18 1xttC1 PRO 9 HG3 0.02 0.09 0.12 -0.04 2.03 2.21 1xttC1 PRO 9 HD2 0.02 0.09 0.21 -0.04 3.68 3.97 1xttC1 PRO 9 HD3 0.02 0.21 0.26 -0.04 3.65 4.10 1xttC1 ILE 10 H 0.02 0.15 -0.15 -0.55 8.25 7.71 1xttC1 ILE 10 HA 0.03 0.11 0.44 -0.75 4.18 4.01 1xttC1 ILE 10 HB -0.02 0.03 0.08 -0.04 1.89 1.93 1xttC1 ILE 10 HG12 -0.03 0.05 -0.01 -0.04 1.49 1.46 1xttC1 ILE 10 HG13 0.02 -0.01 -0.06 -0.04 1.21 1.11 1xttC1 ILE 10 HG23 0.01 0.01 -0.08 -0.04 0.93 0.82 1xttC1 ILE 10 HD13 -0.09 0.00 0.04 -0.04 0.88 0.79 1xttC1 THR 11 H 0.04 0.14 -0.21 -0.55 8.28 7.71 1xttC1 THR 11 HA 0.04 0.07 0.49 -0.75 4.39 4.24 1xttC1 THR 11 HB 0.05 0.06 0.12 -0.04 4.32 4.50 1xttC1 THR 11 HG23 0.05 -0.01 0.01 -0.04 1.22 1.23 1xttC1 LEU 12 H 0.05 0.55 -0.17 -0.55 8.37 8.25 1xttC1 LEU 12 HA 0.03 0.05 0.44 -0.75 4.35 4.11 1xttC1 LEU 12 HB2 0.05 0.07 0.02 -0.04 1.64 1.75 1xttC1 LEU 12 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 1xttC1 LEU 12 HG 0.04 0.08 -0.27 -0.04 1.64 1.44 1xttC1 LEU 12 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.84 1xttC1 LEU 12 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.83 1xttC1 HIS 13 H 0.13 0.48 -0.20 -0.55 8.41 8.27 1xttC1 HIS 13 HA 0.00 0.02 0.43 -0.75 4.63 4.33 1xttC1 HIS 13 HB2 0.00 0.02 0.11 -0.04 3.26 3.36 1xttC1 HIS 13 HB3 -0.00 0.10 0.22 -0.04 3.20 3.47 1xttC1 HIS 13 HD2 -0.01 0.02 -0.17 -0.04 6.97 6.77 1xttC1 HIS 13 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 1xttC1 ILE 14 H 0.10 0.55 -0.12 -0.55 8.25 8.22 1xttC1 ILE 14 HA -0.04 0.01 0.44 -0.75 4.18 3.84 1xttC1 ILE 14 HB 0.01 0.08 0.19 -0.04 1.89 2.13 1xttC1 ILE 14 HG12 0.07 -0.05 0.04 -0.04 1.49 1.51 1xttC1 ILE 14 HG13 0.12 0.19 0.14 -0.04 1.21 1.62 1xttC1 ILE 14 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1xttC1 ILE 14 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 1xttC1 LEU 15 H -0.01 0.71 -0.10 -0.55 8.37 8.42 1xttC1 LEU 15 HA -0.05 -0.03 0.36 -0.75 4.35 3.88 1xttC1 LEU 15 HB2 0.00 0.05 0.11 -0.04 1.64 1.76 1xttC1 LEU 15 HB3 0.00 0.10 0.13 -0.04 1.64 1.83 1xttC1 LEU 15 HG 0.01 -0.00 -0.23 -0.04 1.64 1.37 1xttC1 LEU 15 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 1xttC1 LEU 15 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 1xttC1 THR 16 H -0.06 0.50 -0.43 -0.55 8.28 7.74 1xttC1 THR 16 HA -0.03 -0.02 0.41 -0.75 4.39 3.99 1xttC1 THR 16 HB -0.15 0.22 0.17 -0.04 4.32 4.52 1xttC1 THR 16 HG23 -0.04 -0.04 -0.06 -0.04 1.22 1.04 1xttC1 GLN 17 H -0.13 0.41 -0.20 -0.55 8.47 8.00 1xttC1 GLN 17 HA -0.04 -0.03 0.43 -0.75 4.36 3.96 1xttC1 GLN 17 HB2 -0.09 0.13 0.13 -0.04 2.15 2.28 1xttC1 GLN 17 HB3 -0.04 -0.08 0.03 -0.04 2.02 1.89 1xttC1 GLN 17 HG2 -0.25 0.25 0.18 -0.04 2.40 2.54 1xttC1 GLN 17 HG3 -0.11 -0.08 0.04 -0.04 2.39 2.20 1xttC1 GLN 17 HE21 -0.22 -0.07 -0.04 -0.04 6.97 6.60 1xttC1 GLN 17 HE22 -0.53 0.31 0.06 -0.04 7.69 7.49 1xttC1 LEU 18 H -0.07 0.36 -0.17 -0.55 8.37 7.95 1xttC1 LEU 18 HA 0.01 0.04 0.39 -0.75 4.35 4.03 1xttC1 LEU 18 HB2 -0.07 0.10 0.12 -0.04 1.64 1.75 1xttC1 LEU 18 HB3 -0.09 -0.08 -0.04 -0.04 1.64 1.39 1xttC1 LEU 18 HG -0.21 0.12 -0.06 -0.04 1.64 1.44 1xttC1 LEU 18 HD13 -0.23 -0.04 -0.10 -0.04 0.93 0.53 1xttC1 LEU 18 HD23 -1.01 -0.02 -0.02 -0.04 0.89 -0.21 1xttC1 ARG 19 H 0.01 0.49 -0.16 -0.55 8.46 8.25 1xttC1 ARG 19 HA 0.07 -0.01 0.48 -0.75 4.34 4.12 1xttC1 ARG 19 HB2 0.01 0.06 0.14 -0.04 1.90 2.07 1xttC1 ARG 19 HB3 0.01 -0.08 -0.03 -0.04 1.80 1.66 1xttC1 ARG 19 HG2 0.04 0.10 -0.02 -0.04 1.67 1.75 1xttC1 ARG 19 HG3 0.02 0.10 -0.03 -0.04 1.67 1.72 1xttC1 ARG 19 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.12 1xttC1 ARG 19 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 1xttC1 ASP 20 H 0.01 0.48 -0.14 -0.55 8.40 8.21 1xttC1 ASP 20 HA -0.05 -0.11 0.41 -0.75 4.63 4.13 1xttC1 ASP 20 HB2 0.01 0.18 0.18 -0.04 2.71 3.03 1xttC1 ASP 20 HB3 0.03 0.11 0.17 -0.04 2.70 2.98 1xttC1 LYS 21 H -0.21 0.07 0.24 -0.55 8.42 7.96 1xttC1 LYS 21 HA -0.10 0.20 0.40 -0.75 4.32 4.06 1xttC1 LYS 21 HB2 -0.20 -0.02 0.12 -0.04 1.87 1.72 1xttC1 LYS 21 HB3 -0.20 0.04 0.15 -0.04 1.79 1.74 1xttC1 LYS 21 HG2 -0.73 -0.06 0.08 -0.04 1.46 0.72 1xttC1 LYS 21 HG3 -1.14 0.03 -0.22 -0.04 1.46 0.08 1xttC1 LYS 21 HD2 -0.24 0.00 0.02 -0.04 1.69 1.44 1xttC1 LYS 21 HD3 -0.43 -0.02 -0.01 -0.04 1.68 1.18 1xttC1 LYS 21 HE2 -0.14 0.00 -0.05 -0.04 2.99 2.76 1xttC1 LYS 21 HE3 -0.14 0.02 0.00 -0.04 2.99 2.83 1xttC1 TYR 22 H -0.18 -0.02 -0.43 -0.55 8.29 7.11 1xttC1 TYR 22 HA 0.00 0.13 0.54 -0.75 4.56 4.48 1xttC1 TYR 22 HB2 0.01 0.00 -0.02 -0.04 3.06 3.01 1xttC1 TYR 22 HB3 0.01 -0.02 0.08 -0.04 2.98 3.01 1xttC1 TYR 22 HD2 0.00 0.04 -0.04 -0.04 7.15 7.11 1xttC1 TYR 22 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 1xttC1 THR 23 H 0.07 0.54 -0.32 -0.55 8.28 8.02 1xttC1 THR 23 HA 0.08 -0.09 0.56 -0.75 4.39 4.19 1xttC1 THR 23 HB 0.14 0.21 0.14 -0.04 4.32 4.77 1xttC1 THR 23 HG23 0.09 -0.02 -0.23 -0.04 1.22 1.03 1xttC1 ASP 24 H 0.06 0.02 0.18 -0.55 8.40 8.12 1xttC1 ASP 24 HA 0.03 0.22 0.42 -0.75 4.63 4.55 1xttC1 ASP 24 HB2 0.03 -0.14 0.21 -0.04 2.71 2.77 1xttC1 ASP 24 HB3 0.03 0.12 0.14 -0.04 2.70 2.96 1xttC1 GLN 25 H 0.01 0.11 0.17 -0.55 8.47 8.21 1xttC1 GLN 25 HA -0.02 0.47 0.55 -0.75 4.36 4.61 1xttC1 GLN 25 HB2 0.01 -0.14 0.13 -0.04 2.15 2.10 1xttC1 GLN 25 HB3 -0.02 0.20 -0.04 -0.04 2.02 2.12 1xttC1 GLN 25 HG2 -0.00 -0.03 -0.29 -0.04 2.40 2.04 1xttC1 GLN 25 HG3 -0.09 0.09 -0.44 -0.04 2.39 1.91 1xttC1 GLN 25 HE21 -0.05 -0.04 0.01 -0.04 6.97 6.85 1xttC1 GLN 25 HE22 -0.09 0.24 0.04 -0.04 7.69 7.84 1xttC1 ILE 26 H 0.03 0.07 -0.03 -0.55 8.25 7.76 1xttC1 ILE 26 HA 0.02 0.12 0.42 -0.75 4.18 3.99 1xttC1 ILE 26 HB 0.02 -0.06 0.10 -0.04 1.89 1.91 1xttC1 ILE 26 HG12 0.03 0.05 0.06 -0.04 1.49 1.59 1xttC1 ILE 26 HG13 0.02 -0.04 0.09 -0.04 1.21 1.24 1xttC1 ILE 26 HG23 0.02 0.02 -0.14 -0.04 0.93 0.78 1xttC1 ILE 26 HD13 0.02 0.01 0.03 -0.04 0.88 0.90 1xttC1 ASN 27 H 0.04 0.08 -0.25 -0.55 8.53 7.85 1xttC1 ASN 27 HA 0.01 0.05 0.48 -0.75 4.76 4.55 1xttC1 ASN 27 HB2 0.05 0.02 0.03 -0.04 2.88 2.94 1xttC1 ASN 27 HB3 0.02 0.04 -0.00 -0.04 2.79 2.82 1xttC1 ASN 27 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 1xttC1 ASN 27 HD22 0.03 -0.03 0.05 -0.04 7.74 7.75 1xttC1 PHE 28 H 0.15 0.48 -0.32 -0.55 8.34 8.10 1xttC1 PHE 28 HA -0.04 0.04 0.40 -0.75 4.62 4.26 1xttC1 PHE 28 HB2 -0.04 0.24 0.01 -0.04 3.15 3.31 1xttC1 PHE 28 HB3 -0.09 0.11 0.14 -0.04 3.06 3.18 1xttC1 PHE 28 HD2 -0.09 0.09 -0.15 -0.04 7.28 7.09 1xttC1 PHE 28 HE2 -0.04 0.09 -0.02 -0.04 7.38 7.37 1xttC1 PHE 28 HZ -0.01 -0.14 -0.06 -0.04 7.32 7.06 1xttC1 ARG 29 H 0.09 0.73 0.01 -0.55 8.46 8.74 1xttC1 ARG 29 HA -0.04 -0.03 0.41 -0.75 4.34 3.93 1xttC1 ARG 29 HB2 -0.01 0.10 0.20 -0.04 1.90 2.15 1xttC1 ARG 29 HB3 -0.02 -0.09 0.04 -0.04 1.80 1.69 1xttC1 ARG 29 HG2 -0.24 -0.14 0.11 -0.04 1.67 1.35 1xttC1 ARG 29 HG3 -0.10 0.34 0.22 -0.04 1.67 2.09 1xttC1 ARG 29 HD2 -0.02 -0.11 0.01 -0.04 3.22 3.06 1xttC1 ARG 29 HD3 -0.31 0.12 0.01 -0.04 3.22 3.00 1xttC1 LYS 30 H -0.01 0.57 -0.13 -0.55 8.42 8.29 1xttC1 LYS 30 HA -0.02 0.01 0.39 -0.75 4.32 3.95 1xttC1 LYS 30 HB2 -0.00 0.06 0.13 -0.04 1.87 2.02 1xttC1 LYS 30 HB3 -0.01 0.05 0.15 -0.04 1.79 1.94 1xttC1 LYS 30 HG2 -0.02 -0.01 -0.20 -0.04 1.46 1.20 1xttC1 LYS 30 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1xttC1 LYS 30 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 1xttC1 LYS 30 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1xttC1 LYS 30 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 1xttC1 LYS 30 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1xttC1 ASN 31 H -0.09 0.59 -0.25 -0.55 8.53 8.24 1xttC1 ASN 31 HA -0.06 0.00 0.51 -0.75 4.76 4.46 1xttC1 ASN 31 HB2 -0.18 0.20 0.14 -0.04 2.88 3.00 1xttC1 ASN 31 HB3 -0.14 -0.06 0.00 -0.04 2.79 2.55 1xttC1 ASN 31 HD21 -0.02 -0.10 0.00 -0.04 7.03 6.87 1xttC1 ASN 31 HD22 -0.05 0.26 -0.01 -0.04 7.74 7.90 1xttC1 LEU 32 H -0.22 0.59 -0.19 -0.55 8.37 8.00 1xttC1 LEU 32 HA -0.17 0.00 0.45 -0.75 4.35 3.87 1xttC1 LEU 32 HB2 -0.41 0.11 0.07 -0.04 1.64 1.36 1xttC1 LEU 32 HB3 -0.13 0.09 0.07 -0.04 1.64 1.62 1xttC1 LEU 32 HG -0.03 -0.07 -0.31 -0.04 1.64 1.19 1xttC1 LEU 32 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.81 1xttC1 LEU 32 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.87 1xttC1 VAL 33 H -0.06 0.65 -0.18 -0.55 8.24 8.10 1xttC1 VAL 33 HA -0.02 0.14 0.47 -0.75 4.13 3.96 1xttC1 VAL 33 HB -0.03 0.15 0.16 -0.04 2.12 2.37 1xttC1 VAL 33 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 1xttC1 VAL 33 HG23 -0.00 0.08 0.06 -0.04 0.95 1.05 1xttC1 ARG 34 H -0.05 0.47 -0.19 -0.55 8.46 8.14 1xttC1 ARG 34 HA -0.03 0.02 0.39 -0.75 4.34 3.96 1xttC1 ARG 34 HB2 -0.04 0.17 0.20 -0.04 1.90 2.19 1xttC1 ARG 34 HB3 -0.02 -0.07 0.00 -0.04 1.80 1.67 1xttC1 ARG 34 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.60 1xttC1 ARG 34 HG3 -0.03 0.20 0.10 -0.04 1.67 1.91 1xttC1 ARG 34 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1xttC1 ARG 34 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 1xttC1 LEU 35 H -0.05 0.49 -0.27 -0.55 8.37 8.00 1xttC1 LEU 35 HA -0.01 -0.01 0.48 -0.75 4.35 4.06 1xttC1 LEU 35 HB2 -0.05 0.12 0.13 -0.04 1.64 1.80 1xttC1 LEU 35 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 1xttC1 LEU 35 HG -0.05 0.18 0.04 -0.04 1.64 1.77 1xttC1 LEU 35 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 1xttC1 LEU 35 HD23 0.01 -0.01 0.05 -0.04 0.89 0.89 1xttC1 GLY 36 H -0.03 0.48 -0.28 -0.55 8.43 8.05 1xttC1 GLY 36 HA2 -0.00 -0.00 0.43 -0.51 4.01 3.92 1xttC1 GLY 36 HA3 -0.01 0.11 0.38 -0.51 4.01 3.98 1xttC1 ARG 37 H -0.03 0.50 -0.16 -0.55 8.46 8.21 1xttC1 ARG 37 HA -0.09 0.17 0.33 -0.75 4.34 4.00 1xttC1 ARG 37 HB2 -0.05 0.11 0.17 -0.04 1.90 2.09 1xttC1 ARG 37 HB3 -0.07 -0.04 -0.02 -0.04 1.80 1.63 1xttC1 ARG 37 HG2 -0.06 0.04 0.06 -0.04 1.67 1.67 1xttC1 ARG 37 HG3 -0.04 0.08 0.08 -0.04 1.67 1.75 1xttC1 ARG 37 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.08 1xttC1 ARG 37 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.09 1xttC1 ILE 38 H -0.02 0.55 -0.10 -0.55 8.25 8.13 1xttC1 ILE 38 HA 0.02 0.02 0.41 -0.75 4.18 3.88 1xttC1 ILE 38 HB 0.02 0.06 0.17 -0.04 1.89 2.10 1xttC1 ILE 38 HG12 -0.04 -0.05 0.01 -0.04 1.49 1.37 1xttC1 ILE 38 HG13 -0.03 0.14 0.08 -0.04 1.21 1.36 1xttC1 ILE 38 HG23 0.08 -0.03 -0.12 -0.04 0.93 0.82 1xttC1 ILE 38 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.70 1xttC1 LEU 39 H 0.02 0.79 -0.13 -0.55 8.37 8.50 1xttC1 LEU 39 HA 0.08 -0.02 0.43 -0.75 4.35 4.08 1xttC1 LEU 39 HB2 0.01 0.10 0.08 -0.04 1.64 1.79 1xttC1 LEU 39 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.52 1xttC1 LEU 39 HG 0.06 0.05 0.06 -0.04 1.64 1.78 1xttC1 LEU 39 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.77 1xttC1 LEU 39 HD23 0.20 -0.02 -0.06 -0.04 0.89 0.96 1xttC1 GLY 40 H -0.05 0.49 -0.41 -0.55 8.43 7.91 1xttC1 GLY 40 HA2 -0.04 0.00 0.40 -0.51 4.01 3.86 1xttC1 GLY 40 HA3 -0.30 0.11 0.31 -0.51 4.01 3.62 1xttC1 TYR 41 H 0.02 0.53 -0.15 -0.55 8.29 8.15 1xttC1 TYR 41 HA -0.14 0.03 0.41 -0.75 4.56 4.11 1xttC1 TYR 41 HB2 -0.10 0.02 0.11 -0.04 3.06 3.05 1xttC1 TYR 41 HB3 -0.06 0.16 0.22 -0.04 2.98 3.27 1xttC1 TYR 41 HD2 -0.03 0.03 -0.03 -0.04 7.15 7.07 1xttC1 TYR 41 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.73 1xttC1 GLU 42 H 0.08 0.54 -0.12 -0.55 8.60 8.55 1xttC1 GLU 42 HA -0.11 0.00 0.36 -0.75 4.29 3.79 1xttC1 GLU 42 HB2 0.16 0.08 0.10 -0.04 2.09 2.38 1xttC1 GLU 42 HB3 0.34 -0.03 -0.04 -0.04 1.99 2.22 1xttC1 GLU 42 HG2 0.22 0.21 0.05 -0.04 2.34 2.78 1xttC1 GLU 42 HG3 0.21 -0.08 -0.03 -0.04 2.34 2.40 1xttC1 ILE 43 H -0.24 0.63 -0.21 -0.55 8.25 7.89 1xttC1 ILE 43 HA -0.54 0.01 0.36 -0.75 4.18 3.25 1xttC1 ILE 43 HB -0.19 0.12 0.14 -0.04 1.89 1.92 1xttC1 ILE 43 HG12 -1.51 -0.04 -0.05 -0.04 1.49 -0.16 1xttC1 ILE 43 HG13 -1.18 0.07 0.02 -0.04 1.21 0.08 1xttC1 ILE 43 HG23 -0.88 -0.02 -0.24 -0.04 0.93 -0.25 1xttC1 ILE 43 HD13 -0.40 -0.03 -0.15 -0.04 0.88 0.25 1xttC1 SER 44 H -0.09 0.65 -0.19 -0.55 8.46 8.28 1xttC1 SER 44 HA 0.03 -0.03 0.35 -0.75 4.49 4.08 1xttC1 SER 44 HB2 -0.16 0.16 0.16 -0.04 3.95 4.07 1xttC1 SER 44 HB3 -0.04 -0.10 0.03 -0.04 3.93 3.77 1xttC1 ASN 45 H -0.16 0.37 -0.43 -0.55 8.53 7.76 1xttC1 ASN 45 HA -0.07 0.04 0.47 -0.75 4.76 4.45 1xttC1 ASN 45 HB2 -0.11 0.13 0.08 -0.04 2.88 2.95 1xttC1 ASN 45 HB3 -0.05 -0.08 0.13 -0.04 2.79 2.75 1xttC1 ASN 45 HD21 -1.14 -0.10 -0.06 -0.04 7.03 5.70 1xttC1 ASN 45 HD22 -0.49 -0.04 -0.04 -0.04 7.74 7.13 1xttC1 THR 46 H 0.01 0.50 -0.56 -0.55 8.28 7.67 1xttC1 THR 46 HA 0.16 0.13 0.87 -0.75 4.39 4.80 1xttC1 THR 46 HB 0.25 -0.08 0.06 -0.04 4.32 4.51 1xttC1 THR 46 HG23 0.14 0.02 -0.11 -0.04 1.22 1.23 1xttC1 LEU 47 H 0.03 0.26 -0.09 -0.55 8.37 8.02 1xttC1 LEU 47 HA 0.03 0.01 0.43 -0.75 4.35 4.07 1xttC1 LEU 47 HB2 0.04 0.12 0.09 -0.04 1.64 1.85 1xttC1 LEU 47 HB3 0.01 -0.06 0.04 -0.04 1.64 1.58 1xttC1 LEU 47 HG -0.12 0.13 -0.04 -0.04 1.64 1.57 1xttC1 LEU 47 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 1xttC1 LEU 47 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.61 1xttC1 ASP 48 H 0.02 0.06 0.15 -0.55 8.40 8.08 1xttC1 ASP 48 HA -0.03 0.11 0.48 -0.75 4.63 4.43 1xttC1 ASP 48 HB2 -0.01 -0.06 0.11 -0.04 2.71 2.71 1xttC1 ASP 48 HB3 -0.04 -0.00 0.05 -0.04 2.70 2.66 1xttC1 TYR 49 H -0.30 0.27 0.25 -0.55 8.29 7.96 1xttC1 TYR 49 HA 0.00 0.03 0.80 -0.75 4.56 4.64 1xttC1 TYR 49 HB2 0.00 -0.11 -0.14 -0.04 3.06 2.77 1xttC1 TYR 49 HB3 0.00 0.15 -0.28 -0.04 2.98 2.81 1xttC1 TYR 49 HD2 0.01 0.15 -0.31 -0.04 7.15 6.96 1xttC1 TYR 49 HE2 0.02 0.01 -0.10 -0.04 6.85 6.74 1xttC1 GLU 50 H 0.17 0.56 0.34 -0.55 8.60 9.13 1xttC1 GLU 50 HA 0.01 0.20 1.03 -0.75 4.29 4.78 1xttC1 GLU 50 HB2 0.05 -0.03 0.01 -0.04 2.09 2.08 1xttC1 GLU 50 HB3 0.02 0.06 0.09 -0.04 1.99 2.12 1xttC1 GLU 50 HG2 -0.01 0.08 -0.15 -0.04 2.34 2.22 1xttC1 GLU 50 HG3 0.03 -0.08 -0.09 -0.04 2.34 2.16 1xttC1 ILE 51 H 0.06 0.16 0.21 -0.55 8.25 8.13 1xttC1 ILE 51 HA 0.10 0.27 0.90 -0.75 4.18 4.70 1xttC1 ILE 51 HB 0.05 -0.04 0.20 -0.04 1.89 2.05 1xttC1 ILE 51 HG12 0.15 0.06 0.01 -0.04 1.49 1.67 1xttC1 ILE 51 HG13 0.12 -0.04 0.03 -0.04 1.21 1.27 1xttC1 ILE 51 HG23 0.04 0.02 0.01 -0.04 0.93 0.96 1xttC1 ILE 51 HD13 0.07 -0.00 0.02 -0.04 0.88 0.93 1xttC1 VAL 52 H 0.04 0.47 0.13 -0.55 8.24 8.33 1xttC1 VAL 52 HA 0.02 0.21 0.88 -0.75 4.13 4.48 1xttC1 VAL 52 HB 0.02 -0.00 0.07 -0.04 2.12 2.16 1xttC1 VAL 52 HG13 0.03 0.02 -0.28 -0.04 0.97 0.70 1xttC1 VAL 52 HG23 0.02 -0.00 -0.42 -0.04 0.95 0.50 1xttC1 GLU 53 H 0.01 0.21 0.15 -0.55 8.60 8.43 1xttC1 GLU 53 HA 0.01 0.28 0.92 -0.75 4.29 4.75 1xttC1 GLU 53 HB2 0.01 -0.00 -0.06 -0.04 2.09 2.00 1xttC1 GLU 53 HB3 0.01 -0.02 0.05 -0.04 1.99 2.00 1xttC1 GLU 53 HG2 0.01 -0.01 -0.21 -0.04 2.34 2.08 1xttC1 GLU 53 HG3 0.01 0.02 -0.07 -0.04 2.34 2.25 1xttC1 VAL 54 H 0.01 0.59 0.28 -0.55 8.24 8.57 1xttC1 VAL 54 HA 0.01 0.15 0.89 -0.75 4.13 4.42 1xttC1 VAL 54 HB 0.01 0.01 -0.20 -0.04 2.12 1.89 1xttC1 VAL 54 HG13 0.00 0.02 -0.13 -0.04 0.97 0.83 1xttC1 VAL 54 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 1xttC1 GLU 55 H 0.00 0.17 0.13 -0.55 8.60 8.36 1xttC1 GLU 55 HA 0.00 0.22 0.82 -0.75 4.29 4.58 1xttC1 GLU 55 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 1xttC1 GLU 55 HB3 0.00 0.07 -0.07 -0.04 1.99 1.95 1xttC1 GLU 55 HG2 0.00 -0.00 -0.15 -0.04 2.34 2.15 1xttC1 GLU 55 HG3 0.00 -0.05 -0.05 -0.04 2.34 2.20 1xttC1 THR 56 H 0.00 0.60 0.30 -0.55 8.28 8.63 1xttC1 THR 56 HA 0.00 0.21 0.71 -0.75 4.39 4.55 1xttC1 THR 56 HB 0.00 0.04 0.14 -0.04 4.32 4.46 1xttC1 THR 56 HG23 0.00 0.06 -0.05 -0.04 1.22 1.19 1xttC1 PRO 57 HA 0.00 0.12 0.45 -0.51 4.44 4.50 1xttC1 PRO 57 HB2 -0.00 0.02 0.02 -0.04 2.28 2.27 1xttC1 PRO 57 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 1xttC1 PRO 57 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 1xttC1 PRO 57 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 1xttC1 PRO 57 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 1xttC1 PRO 57 HD3 -0.00 0.18 0.24 -0.04 3.65 4.03 1xttC1 LEU 58 H 0.00 0.04 -0.48 -0.55 8.37 7.39 1xttC1 LEU 58 HA 0.00 0.16 0.52 -0.75 4.35 4.27 1xttC1 LEU 58 HB2 0.00 -0.04 0.02 -0.04 1.64 1.58 1xttC1 LEU 58 HB3 0.00 0.03 0.12 -0.04 1.64 1.75 1xttC1 LEU 58 HG 0.00 0.01 0.01 -0.04 1.64 1.62 1xttC1 LEU 58 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1xttC1 LEU 58 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 1xttC1 GLY 59 H 0.00 0.34 -0.60 -0.55 8.43 7.62 1xttC1 GLY 59 HA2 0.00 0.03 0.24 -0.51 4.01 3.77 1xttC1 GLY 59 HA3 0.00 0.06 0.37 -0.51 4.01 3.94 1xttC1 VAL 60 H 0.00 0.00 -0.28 -0.55 8.24 7.42 1xttC1 VAL 60 HA 0.00 0.24 1.02 -0.75 4.13 4.63 1xttC1 VAL 60 HB 0.00 0.07 0.06 -0.04 2.12 2.21 1xttC1 VAL 60 HG13 0.00 0.05 -0.15 -0.04 0.97 0.83 1xttC1 VAL 60 HG23 0.00 -0.04 -0.15 -0.04 0.95 0.73 1xttC1 LYS 61 H 0.00 0.17 0.18 -0.55 8.42 8.21 1xttC1 LYS 61 HA 0.00 0.29 0.91 -0.75 4.32 4.78 1xttC1 LYS 61 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 1xttC1 LYS 61 HB3 0.01 -0.00 -0.04 -0.04 1.79 1.71 1xttC1 LYS 61 HG2 0.00 0.01 -0.20 -0.04 1.46 1.23 1xttC1 LYS 61 HG3 0.00 -0.01 -0.13 -0.04 1.46 1.29 1xttC1 LYS 61 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.60 1xttC1 LYS 61 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.53 1xttC1 LYS 61 HE2 0.00 -0.00 -0.10 -0.04 2.99 2.85 1xttC1 LYS 61 HE3 0.00 0.02 -0.07 -0.04 2.99 2.90 1xttC1 THR 62 H 0.01 0.51 0.36 -0.55 8.28 8.61 1xttC1 THR 62 HA 0.01 0.10 0.68 -0.75 4.39 4.43 1xttC1 THR 62 HB 0.00 0.02 -0.22 -0.04 4.32 4.08 1xttC1 THR 62 HG23 0.00 0.06 -0.13 -0.04 1.22 1.11 1xttC1 LYS 63 H 0.01 0.09 0.18 -0.55 8.42 8.15 1xttC1 LYS 63 HA 0.01 0.21 0.67 -0.75 4.32 4.46 1xttC1 LYS 63 HB2 0.01 -0.04 0.15 -0.04 1.87 1.95 1xttC1 LYS 63 HB3 0.02 0.07 0.07 -0.04 1.79 1.91 1xttC1 LYS 63 HG2 0.01 -0.07 0.06 -0.04 1.46 1.43 1xttC1 LYS 63 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 1xttC1 LYS 63 HD2 0.02 0.04 0.02 -0.04 1.69 1.73 1xttC1 LYS 63 HD3 0.02 0.04 -0.04 -0.04 1.68 1.65 1xttC1 LYS 63 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1xttC1 LYS 63 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 1xttC1 GLY 64 H 0.02 0.59 0.40 -0.55 8.43 8.89 1xttC1 GLY 64 HA2 0.00 0.14 0.67 -0.51 4.01 4.32 1xttC1 GLY 64 HA3 0.01 0.02 0.26 -0.51 4.01 3.79 1xttC1 VAL 65 H -0.01 0.23 0.19 -0.55 8.24 8.10 1xttC1 VAL 65 HA 0.05 0.30 1.13 -0.75 4.13 4.86 1xttC1 VAL 65 HB -0.09 -0.02 0.04 -0.04 2.12 2.01 1xttC1 VAL 65 HG13 -0.17 -0.00 -0.20 -0.04 0.97 0.56 1xttC1 VAL 65 HG23 -0.10 -0.00 -0.18 -0.04 0.95 0.63 1xttC1 ASP 66 H 0.10 0.64 0.26 -0.55 8.40 8.85 1xttC1 ASP 66 HA 0.02 0.17 0.80 -0.75 4.63 4.86 1xttC1 ASP 66 HB2 0.03 0.04 -0.15 -0.04 2.71 2.59 1xttC1 ASP 66 HB3 0.05 -0.02 0.10 -0.04 2.70 2.78 1xttC1 ILE 67 H 0.03 0.25 0.01 -0.55 8.25 7.99 1xttC1 ILE 67 HA 0.12 0.19 0.80 -0.75 4.18 4.54 1xttC1 ILE 67 HB 0.03 -0.01 0.21 -0.04 1.89 2.08 1xttC1 ILE 67 HG12 0.07 0.10 -0.09 -0.04 1.49 1.53 1xttC1 ILE 67 HG13 -0.01 -0.13 -0.05 -0.04 1.21 0.97 1xttC1 ILE 67 HG23 0.06 0.05 -0.03 -0.04 0.93 0.96 1xttC1 ILE 67 HD13 -0.03 0.05 -0.03 -0.04 0.88 0.83 1xttC1 THR 68 H 0.05 0.36 0.03 -0.55 8.28 8.17 1xttC1 THR 68 HA 0.02 0.06 0.31 -0.75 4.39 4.02 1xttC1 THR 68 HB 0.01 0.02 0.02 -0.04 4.32 4.33 1xttC1 THR 68 HG23 0.02 0.03 0.02 -0.04 1.22 1.25 1xttC1 ASP 69 H 0.02 0.21 -0.25 -0.55 8.40 7.83 1xttC1 ASP 69 HA -0.02 0.08 0.39 -0.75 4.63 4.33 1xttC1 ASP 69 HB2 -0.01 0.07 0.07 -0.04 2.71 2.80 1xttC1 ASP 69 HB3 -0.05 0.06 0.07 -0.04 2.70 2.74 1xttC1 LEU 70 H 0.02 0.50 -0.59 -0.55 8.37 7.76 1xttC1 LEU 70 HA 0.05 0.06 0.38 -0.75 4.35 4.09 1xttC1 LEU 70 HB2 0.04 0.06 0.07 -0.04 1.64 1.77 1xttC1 LEU 70 HB3 0.08 -0.04 0.05 -0.04 1.64 1.68 1xttC1 LEU 70 HG 0.06 0.01 0.09 -0.04 1.64 1.76 1xttC1 LEU 70 HD13 0.03 -0.02 0.05 -0.04 0.93 0.95 1xttC1 LEU 70 HD23 0.20 0.01 0.04 -0.04 0.89 1.11 1xttC1 ASN 71 H 0.00 0.51 -0.28 -0.55 8.53 8.22 1xttC1 ASN 71 HA 0.00 0.12 0.63 -0.75 4.76 4.76 1xttC1 ASN 71 HB2 -0.00 0.12 0.07 -0.04 2.88 3.02 1xttC1 ASN 71 HB3 -0.00 -0.05 0.10 -0.04 2.79 2.80 1xttC1 ASN 71 HD21 0.01 -0.07 -0.02 -0.04 7.03 6.91 1xttC1 ASN 71 HD22 0.01 0.28 0.14 -0.04 7.74 8.13 1xttC1 ASN 72 H -0.04 0.41 -0.41 -0.55 8.53 7.94 1xttC1 ASN 72 HA -0.04 0.19 0.94 -0.75 4.76 5.10 1xttC1 ASN 72 HB2 -0.04 0.03 0.24 -0.04 2.88 3.07 1xttC1 ASN 72 HB3 -0.04 -0.06 0.00 -0.04 2.79 2.65 1xttC1 ASN 72 HD21 -0.01 -0.04 -0.13 -0.04 7.03 6.81 1xttC1 ASN 72 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.62 1xttC1 ILE 73 H -0.06 0.32 -0.14 -0.55 8.25 7.82 1xttC1 ILE 73 HA -0.15 0.30 1.16 -0.75 4.18 4.74 1xttC1 ILE 73 HB -0.15 -0.03 -0.01 -0.04 1.89 1.65 1xttC1 ILE 73 HG12 -0.16 0.03 -0.34 -0.04 1.49 0.97 1xttC1 ILE 73 HG13 -0.49 -0.04 -0.08 -0.04 1.21 0.55 1xttC1 ILE 73 HG23 -0.41 -0.01 -0.17 -0.04 0.93 0.31 1xttC1 ILE 73 HD13 -0.35 0.03 -0.09 -0.04 0.88 0.42 1xttC1 VAL 74 H -0.10 0.66 0.32 -0.55 8.24 8.57 1xttC1 VAL 74 HA -0.04 0.28 0.94 -0.75 4.13 4.55 1xttC1 VAL 74 HB -0.04 -0.07 0.03 -0.04 2.12 1.99 1xttC1 VAL 74 HG13 -0.03 -0.01 -0.29 -0.04 0.97 0.61 1xttC1 VAL 74 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.65 1xttC1 ILE 75 H -0.03 0.74 0.31 -0.55 8.25 8.72 1xttC1 ILE 75 HA -0.04 0.23 1.12 -0.75 4.18 4.73 1xttC1 ILE 75 HB 0.00 0.02 0.09 -0.04 1.89 1.96 1xttC1 ILE 75 HG12 -0.07 -0.00 -0.08 -0.04 1.49 1.30 1xttC1 ILE 75 HG13 -0.07 -0.02 -0.24 -0.04 1.21 0.84 1xttC1 ILE 75 HG23 0.01 -0.03 -0.20 -0.04 0.93 0.67 1xttC1 ILE 75 HD13 0.11 0.01 -0.17 -0.04 0.88 0.79 1xttC1 ILE 76 H -0.01 0.81 0.38 -0.55 8.25 8.88 1xttC1 ILE 76 HA -0.00 0.17 0.90 -0.75 4.18 4.49 1xttC1 ILE 76 HB -0.01 -0.05 0.14 -0.04 1.89 1.92 1xttC1 ILE 76 HG12 -0.02 0.00 -0.17 -0.04 1.49 1.27 1xttC1 ILE 76 HG13 -0.02 0.03 -0.29 -0.04 1.21 0.89 1xttC1 ILE 76 HG23 -0.01 -0.02 -0.28 -0.04 0.93 0.57 1xttC1 ILE 76 HD13 -0.03 0.00 -0.14 -0.04 0.88 0.68 1xttC1 ASN 77 H 0.01 0.85 0.35 -0.55 8.53 9.20 1xttC1 ASN 77 HA 0.02 0.07 0.69 -0.75 4.76 4.79 1xttC1 ASN 77 HB2 0.02 0.08 0.04 -0.04 2.88 2.98 1xttC1 ASN 77 HB3 0.02 0.02 0.26 -0.04 2.79 3.05 1xttC1 ASN 77 HD21 0.04 -0.07 -0.12 -0.04 7.03 6.84 1xttC1 ASN 77 HD22 0.03 0.08 -0.08 -0.04 7.74 7.73 1xttC1 ILE 78 H 0.02 0.48 0.27 -0.55 8.25 8.47 1xttC1 ILE 78 HA -0.02 0.29 0.96 -0.75 4.18 4.66 1xttC1 ILE 78 HB 0.02 -0.01 0.31 -0.04 1.89 2.17 1xttC1 ILE 78 HG12 -0.02 0.01 -0.10 -0.04 1.49 1.34 1xttC1 ILE 78 HG13 0.01 0.12 -0.06 -0.04 1.21 1.24 1xttC1 ILE 78 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.81 1xttC1 ILE 78 HD13 0.00 -0.03 -0.15 -0.04 0.88 0.67 1xttC1 LEU 79 H -0.02 0.58 0.34 -0.55 8.37 8.72 1xttC1 LEU 79 HA 0.05 -0.04 0.47 -0.75 4.35 4.08 1xttC1 LEU 79 HB2 0.02 -0.07 0.09 -0.04 1.64 1.64 1xttC1 LEU 79 HB3 0.05 0.01 0.10 -0.04 1.64 1.76 1xttC1 LEU 79 HG 0.00 0.10 -0.04 -0.04 1.64 1.66 1xttC1 LEU 79 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 1xttC1 LEU 79 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.74 1xttC1 ARG 80 H 0.12 0.09 0.22 -0.55 8.46 8.34 1xttC1 ARG 80 HA 0.06 0.04 0.46 -0.75 4.34 4.15 1xttC1 ARG 80 HB2 0.07 0.07 0.03 -0.04 1.90 2.03 1xttC1 ARG 80 HB3 -0.02 0.07 0.11 -0.04 1.80 1.93 1xttC1 ARG 80 HG2 0.06 0.07 0.02 -0.04 1.67 1.79 1xttC1 ARG 80 HG3 0.12 -0.02 0.23 -0.04 1.67 1.96 1xttC1 ARG 80 HD2 0.07 0.03 0.02 -0.04 3.22 3.30 1xttC1 ARG 80 HD3 0.13 -0.14 0.02 -0.04 3.22 3.19 1xttC1 ALA 81 H 0.12 0.12 0.08 -0.55 8.40 8.18 1xttC1 ALA 81 HA 0.25 0.18 0.38 -0.75 4.34 4.40 1xttC1 ALA 81 HB3 0.11 -0.02 0.06 -0.04 1.41 1.51 1xttC1 ALA 82 H 0.10 0.53 -0.00 -0.55 8.40 8.48 1xttC1 ALA 82 HA 0.09 0.04 0.45 -0.75 4.34 4.16 1xttC1 ALA 82 HB3 0.06 0.00 0.06 -0.04 1.41 1.48 1xttC1 VAL 83 H 0.18 0.25 -0.45 -0.55 8.24 7.67 1xttC1 VAL 83 HA 0.10 0.02 0.24 -0.75 4.13 3.73 1xttC1 VAL 83 HB 0.46 0.12 0.09 -0.04 2.12 2.74 1xttC1 VAL 83 HG13 0.17 0.00 -0.17 -0.04 0.97 0.94 1xttC1 VAL 83 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.91 1xttC1 PRO 84 HA 0.07 0.08 0.46 -0.51 4.44 4.54 1xttC1 PRO 84 HB2 0.00 0.01 -0.04 -0.04 2.28 2.21 1xttC1 PRO 84 HB3 0.00 0.09 0.10 -0.04 2.02 2.17 1xttC1 PRO 84 HG2 -0.11 0.07 0.05 -0.04 2.03 2.00 1xttC1 PRO 84 HG3 0.06 0.05 0.03 -0.04 2.03 2.13 1xttC1 PRO 84 HD2 0.13 0.28 -0.02 -0.04 3.68 4.02 1xttC1 PRO 84 HD3 0.39 0.09 0.06 -0.04 3.65 4.15 1xttC1 LEU 85 H 0.06 0.21 -0.30 -0.55 8.37 7.79 1xttC1 LEU 85 HA 0.01 0.14 0.35 -0.75 4.35 4.10 1xttC1 LEU 85 HB2 0.03 -0.04 0.03 -0.04 1.64 1.62 1xttC1 LEU 85 HB3 0.05 0.11 0.10 -0.04 1.64 1.86 1xttC1 LEU 85 HG 0.03 0.03 -0.27 -0.04 1.64 1.39 1xttC1 LEU 85 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1xttC1 LEU 85 HD23 0.05 -0.01 -0.22 -0.04 0.89 0.67 1xttC1 VAL 86 H 0.05 0.66 -0.13 -0.55 8.24 8.27 1xttC1 VAL 86 HA 0.04 0.03 0.37 -0.75 4.13 3.81 1xttC1 VAL 86 HB 0.05 0.11 0.04 -0.04 2.12 2.28 1xttC1 VAL 86 HG13 0.03 0.00 -0.21 -0.04 0.97 0.76 1xttC1 VAL 86 HG23 0.04 -0.02 -0.08 -0.04 0.95 0.85 1xttC1 GLU 87 H 0.04 0.46 -0.19 -0.55 8.60 8.36 1xttC1 GLU 87 HA 0.02 0.03 0.35 -0.75 4.29 3.95 1xttC1 GLU 87 HB2 0.04 0.11 0.20 -0.04 2.09 2.39 1xttC1 GLU 87 HB3 0.02 -0.02 -0.04 -0.04 1.99 1.91 1xttC1 GLU 87 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 1xttC1 GLU 87 HG3 0.05 0.04 0.02 -0.04 2.34 2.41 1xttC1 GLY 88 H 0.01 0.41 -0.27 -0.55 8.43 8.03 1xttC1 GLY 88 HA2 -0.02 0.03 0.43 -0.51 4.01 3.94 1xttC1 GLY 88 HA3 -0.02 0.11 0.37 -0.51 4.01 3.96 1xttC1 LEU 89 H 0.01 0.49 -0.10 -0.55 8.37 8.22 1xttC1 LEU 89 HA -0.04 0.10 0.33 -0.75 4.35 3.99 1xttC1 LEU 89 HB2 0.05 0.04 0.13 -0.04 1.64 1.82 1xttC1 LEU 89 HB3 0.15 -0.02 -0.06 -0.04 1.64 1.68 1xttC1 LEU 89 HG 0.02 0.06 0.04 -0.04 1.64 1.72 1xttC1 LEU 89 HD13 0.03 -0.04 -0.17 -0.04 0.93 0.72 1xttC1 LEU 89 HD23 0.06 0.02 -0.06 -0.04 0.89 0.86 1xttC1 LEU 90 H 0.02 0.64 -0.30 -0.55 8.37 8.19 1xttC1 LEU 90 HA 0.08 0.10 0.30 -0.75 4.35 4.08 1xttC1 LEU 90 HB2 0.02 0.10 0.04 -0.04 1.64 1.76 1xttC1 LEU 90 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.57 1xttC1 LEU 90 HG 0.04 0.05 -0.05 -0.04 1.64 1.64 1xttC1 LEU 90 HD13 0.02 -0.04 -0.11 -0.04 0.93 0.76 1xttC1 LEU 90 HD23 0.05 0.01 -0.08 -0.04 0.89 0.82 1xttC1 LYS 91 H -0.04 0.36 -0.55 -0.55 8.42 7.63 1xttC1 LYS 91 HA -0.04 0.04 0.45 -0.75 4.32 4.01 1xttC1 LYS 91 HB2 -0.07 0.17 0.11 -0.04 1.87 2.04 1xttC1 LYS 91 HB3 -0.06 -0.09 0.03 -0.04 1.79 1.63 1xttC1 LYS 91 HG2 -0.03 0.31 0.13 -0.04 1.46 1.83 1xttC1 LYS 91 HG3 -0.03 -0.11 0.02 -0.04 1.46 1.29 1xttC1 LYS 91 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 1xttC1 LYS 91 HD3 -0.02 0.03 -0.07 -0.04 1.68 1.58 1xttC1 LYS 91 HE2 -0.01 0.06 -0.04 -0.04 2.99 2.96 1xttC1 LYS 91 HE3 -0.01 -0.07 -0.04 -0.04 2.99 2.83 1xttC1 ALA 92 H -0.22 0.30 -0.25 -0.55 8.40 7.69 1xttC1 ALA 92 HA -0.28 0.05 0.59 -0.75 4.34 3.95 1xttC1 ALA 92 HB3 -0.69 0.02 0.04 -0.04 1.41 0.74 1xttC1 PHE 93 H -0.15 0.27 -0.33 -0.55 8.34 7.58 1xttC1 PHE 93 HA -0.05 0.17 0.84 -0.75 4.62 4.83 1xttC1 PHE 93 HB2 -0.06 -0.01 0.12 -0.04 3.15 3.16 1xttC1 PHE 93 HB3 -0.06 -0.02 0.09 -0.04 3.06 3.03 1xttC1 PHE 93 HD2 -0.09 0.02 -0.05 -0.04 7.28 7.12 1xttC1 PHE 93 HE2 -0.18 -0.05 -0.06 -0.04 7.38 7.04 1xttC1 PHE 93 HZ -0.30 -0.00 -0.04 -0.04 7.32 6.94 1xttC1 PRO 94 HA 0.02 0.16 0.48 -0.51 4.44 4.60 1xttC1 PRO 94 HB2 0.01 -0.05 0.03 -0.04 2.28 2.22 1xttC1 PRO 94 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1xttC1 PRO 94 HG2 0.02 -0.03 -0.01 -0.04 2.03 1.97 1xttC1 PRO 94 HG3 -0.01 0.00 0.01 -0.04 2.03 1.99 1xttC1 PRO 94 HD2 0.01 0.16 -0.06 -0.04 3.68 3.74 1xttC1 PRO 94 HD3 -0.05 0.28 -0.37 -0.04 3.65 3.48 1xttC1 LYS 95 H 0.06 0.10 -0.42 -0.55 8.42 7.62 1xttC1 LYS 95 HA 0.02 0.14 0.76 -0.75 4.32 4.49 1xttC1 LYS 95 HB2 0.03 0.24 0.05 -0.04 1.87 2.16 1xttC1 LYS 95 HB3 0.01 -0.03 0.18 -0.04 1.79 1.91 1xttC1 LYS 95 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.37 1xttC1 LYS 95 HG3 0.02 -0.06 -0.12 -0.04 1.46 1.26 1xttC1 LYS 95 HD2 0.02 0.03 -0.16 -0.04 1.69 1.55 1xttC1 LYS 95 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1xttC1 LYS 95 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1xttC1 LYS 95 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1xttC1 ALA 96 H 0.06 0.46 -0.23 -0.55 8.40 8.14 1xttC1 ALA 96 HA -0.02 0.14 0.61 -0.75 4.34 4.31 1xttC1 ALA 96 HB3 0.02 -0.03 -0.02 -0.04 1.41 1.34 1xttC1 ARG 97 H -0.02 0.51 0.43 -0.55 8.46 8.83 1xttC1 ARG 97 HA -0.00 0.10 0.74 -0.75 4.34 4.42 1xttC1 ARG 97 HB2 -0.02 -0.00 0.17 -0.04 1.90 2.01 1xttC1 ARG 97 HB3 -0.01 -0.04 0.10 -0.04 1.80 1.81 1xttC1 ARG 97 HG2 -0.01 -0.08 0.07 -0.04 1.67 1.61 1xttC1 ARG 97 HG3 -0.00 0.07 0.02 -0.04 1.67 1.71 1xttC1 ARG 97 HD2 -0.01 0.01 0.07 -0.04 3.22 3.24 1xttC1 ARG 97 HD3 -0.02 0.14 0.16 -0.04 3.22 3.46 1xttC1 GLN 98 H 0.00 0.16 0.21 -0.55 8.47 8.29 1xttC1 GLN 98 HA -0.00 0.28 1.22 -0.75 4.36 5.10 1xttC1 GLN 98 HB2 0.01 0.05 -0.08 -0.04 2.15 2.10 1xttC1 GLN 98 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 1xttC1 GLN 98 HG2 0.02 0.06 -0.09 -0.04 2.40 2.35 1xttC1 GLN 98 HG3 0.01 0.05 0.08 -0.04 2.39 2.49 1xttC1 GLN 98 HE21 0.02 -0.05 -0.08 -0.04 6.97 6.82 1xttC1 GLN 98 HE22 0.02 0.07 -0.06 -0.04 7.69 7.67 1xttC1 GLY 99 H 0.00 0.72 0.50 -0.55 8.43 9.10 1xttC1 GLY 99 HA2 0.01 0.27 1.02 -0.51 4.01 4.80 1xttC1 GLY 99 HA3 -0.00 -0.05 0.44 -0.51 4.01 3.89 1xttC1 VAL 100 H 0.04 0.68 0.35 -0.55 8.24 8.75 1xttC1 VAL 100 HA 0.03 0.23 1.15 -0.75 4.13 4.78 1xttC1 VAL 100 HB 0.08 -0.05 -0.01 -0.04 2.12 2.10 1xttC1 VAL 100 HG13 0.03 -0.00 -0.18 -0.04 0.97 0.78 1xttC1 VAL 100 HG23 0.24 -0.00 0.01 -0.04 0.95 1.15 1xttC1 ILE 101 H -0.00 0.67 0.31 -0.55 8.25 8.67 1xttC1 ILE 101 HA -0.06 0.32 0.96 -0.75 4.18 4.65 1xttC1 ILE 101 HB -0.05 -0.07 0.03 -0.04 1.89 1.76 1xttC1 ILE 101 HG12 -0.06 0.05 -0.03 -0.04 1.49 1.41 1xttC1 ILE 101 HG13 -0.03 -0.09 -0.59 -0.04 1.21 0.46 1xttC1 ILE 101 HG23 -0.12 0.00 -0.17 -0.04 0.93 0.61 1xttC1 ILE 101 HD13 -0.04 0.00 -0.12 -0.04 0.88 0.68 1xttC1 GLY 102 H -0.22 0.72 0.31 -0.55 8.43 8.70 1xttC1 GLY 102 HA2 -0.37 0.10 0.90 -0.51 4.01 4.13 1xttC1 GLY 102 HA3 -1.15 -0.01 0.34 -0.51 4.01 2.69 1xttC1 ALA 103 H -0.22 0.56 0.29 -0.55 8.40 8.49 1xttC1 ALA 103 HA -0.24 0.34 1.10 -0.75 4.34 4.79 1xttC1 ALA 103 HB3 -0.06 -0.02 -0.08 -0.04 1.41 1.21 1xttC1 SER 104 H 0.08 0.58 0.26 -0.55 8.46 8.83 1xttC1 SER 104 HA 0.13 0.05 0.82 -0.75 4.49 4.73 1xttC1 SER 104 HB2 0.30 0.02 -0.14 -0.04 3.95 4.08 1xttC1 SER 104 HB3 0.28 0.01 0.07 -0.04 3.93 4.26 1xttC1 ARG 105 H 0.07 0.09 0.14 -0.55 8.46 8.21 1xttC1 ARG 105 HA 0.08 0.15 0.71 -0.75 4.34 4.53 1xttC1 ARG 105 HB2 0.03 -0.02 0.02 -0.04 1.90 1.89 1xttC1 ARG 105 HB3 0.04 0.13 -0.04 -0.04 1.80 1.88 1xttC1 ARG 105 HG2 0.03 -0.02 -0.08 -0.04 1.67 1.56 1xttC1 ARG 105 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 1xttC1 ARG 105 HD2 0.01 0.01 -0.04 -0.04 3.22 3.15 1xttC1 ARG 105 HD3 -0.02 -0.13 0.00 -0.04 3.22 3.04 1xttC1 VAL 106 H 0.07 0.71 0.33 -0.55 8.24 8.80 1xttC1 VAL 106 HA 0.06 0.03 0.55 -0.75 4.13 4.02 1xttC1 VAL 106 HB 0.04 -0.10 0.24 -0.04 2.12 2.26 1xttC1 VAL 106 HG13 0.02 0.05 -0.04 -0.04 0.97 0.96 1xttC1 VAL 106 HG23 0.05 0.01 -0.01 -0.04 0.95 0.96 1xttC1 GLU 107 H 0.05 0.09 0.20 -0.55 8.60 8.40 1xttC1 GLU 107 HA 0.07 0.04 0.40 -0.75 4.29 4.05 1xttC1 GLU 107 HB2 0.05 -0.02 0.08 -0.04 2.09 2.15 1xttC1 GLU 107 HB3 0.07 0.02 0.05 -0.04 1.99 2.09 1xttC1 GLU 107 HG2 0.09 -0.01 0.06 -0.04 2.34 2.44 1xttC1 GLU 107 HG3 0.07 0.05 0.14 -0.04 2.34 2.55 1xttC1 VAL 108 H 0.06 0.24 0.25 -0.55 8.24 8.24 1xttC1 VAL 108 HA 0.03 0.13 0.84 -0.75 4.13 4.38 1xttC1 VAL 108 HB 0.02 0.06 0.11 -0.04 2.12 2.26 1xttC1 VAL 108 HG13 0.03 0.03 -0.11 -0.04 0.97 0.88 1xttC1 VAL 108 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 1xttC1 ASP 109 H 0.02 0.13 0.11 -0.55 8.40 8.10 1xttC1 ASP 109 HA 0.02 0.14 0.76 -0.75 4.63 4.79 1xttC1 ASP 109 HB2 0.01 -0.07 0.13 -0.04 2.71 2.73 1xttC1 ASP 109 HB3 0.01 -0.00 0.02 -0.04 2.70 2.68 1xttC1 GLY 110 H 0.00 0.09 0.09 -0.55 8.43 8.06 1xttC1 GLY 110 HA2 0.00 -0.04 0.33 -0.51 4.01 3.80 1xttC1 GLY 110 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 1xttC1 LYS 111 H 0.00 0.07 0.15 -0.55 8.42 8.09 1xttC1 LYS 111 HA -0.00 0.11 0.67 -0.75 4.32 4.35 1xttC1 LYS 111 HB2 0.00 -0.03 0.15 -0.04 1.87 1.95 1xttC1 LYS 111 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 1xttC1 LYS 111 HG2 0.00 0.04 -0.10 -0.04 1.46 1.35 1xttC1 LYS 111 HG3 0.01 0.04 -0.88 -0.04 1.46 0.59 1xttC1 LYS 111 HD2 0.01 -0.08 -0.06 -0.04 1.69 1.52 1xttC1 LYS 111 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 1xttC1 LYS 111 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1xttC1 LYS 111 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 1xttC1 GLU 112 H -0.00 0.42 0.23 -0.55 8.60 8.70 1xttC1 GLU 112 HA -0.01 0.08 0.61 -0.75 4.29 4.21 1xttC1 GLU 112 HB2 -0.01 -0.02 -0.05 -0.04 2.09 1.97 1xttC1 GLU 112 HB3 -0.02 0.06 0.01 -0.04 1.99 1.99 1xttC1 GLU 112 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 1xttC1 GLU 112 HG3 -0.01 -0.03 -0.56 -0.04 2.34 1.70 1xttC1 VAL 113 H -0.03 0.12 0.07 -0.55 8.24 7.85 1xttC1 VAL 113 HA -0.02 0.05 0.33 -0.75 4.13 3.74 1xttC1 VAL 113 HB -0.07 -0.02 0.09 -0.04 2.12 2.07 1xttC1 VAL 113 HG13 -0.08 0.06 -0.14 -0.04 0.97 0.77 1xttC1 VAL 113 HG23 -0.02 -0.03 -0.02 -0.04 0.95 0.84 1xttC1 PRO 114 HA -0.03 0.02 0.45 -0.51 4.44 4.37 1xttC1 PRO 114 HB2 -0.01 -0.11 -0.05 -0.04 2.28 2.06 1xttC1 PRO 114 HB3 0.00 0.09 0.02 -0.04 2.02 2.10 1xttC1 PRO 114 HG2 0.02 -0.08 -0.21 -0.04 2.03 1.73 1xttC1 PRO 114 HG3 0.01 0.15 0.08 -0.04 2.03 2.23 1xttC1 PRO 114 HD2 -0.01 0.01 0.12 -0.04 3.68 3.75 1xttC1 PRO 114 HD3 -0.00 0.18 0.23 -0.04 3.65 4.02 1xttC1 LYS 115 H -0.03 0.10 0.24 -0.55 8.42 8.18 1xttC1 LYS 115 HA -0.37 0.16 0.79 -0.75 4.32 4.14 1xttC1 LYS 115 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1xttC1 LYS 115 HB3 0.10 0.01 0.06 -0.04 1.79 1.92 1xttC1 LYS 115 HG2 -0.21 0.01 -0.03 -0.04 1.46 1.19 1xttC1 LYS 115 HG3 -0.09 0.10 -0.05 -0.04 1.46 1.38 1xttC1 LYS 115 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.63 1xttC1 LYS 115 HD3 0.04 0.00 -0.00 -0.04 1.68 1.68 1xttC1 LYS 115 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.89 1xttC1 LYS 115 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1xttC1 ASP 116 H 0.03 0.19 0.22 -0.55 8.40 8.28 1xttC1 ASP 116 HA 0.10 0.05 0.49 -0.75 4.63 4.52 1xttC1 ASP 116 HB2 0.06 0.01 0.07 -0.04 2.71 2.80 1xttC1 ASP 116 HB3 0.09 0.16 -0.17 -0.04 2.70 2.74 1xttC1 MET 117 H 0.05 0.22 0.15 -0.55 8.47 8.35 1xttC1 MET 117 HA 0.03 0.20 0.74 -0.75 4.52 4.74 1xttC1 MET 117 HB2 0.04 -0.18 -0.09 -0.04 2.15 1.88 1xttC1 MET 117 HB3 0.04 0.15 0.04 -0.04 2.03 2.22 1xttC1 MET 117 HG2 0.03 0.12 0.02 -0.04 2.63 2.76 1xttC1 MET 117 HG3 0.03 -0.03 -0.69 -0.04 2.56 1.82 1xttC1 MET 117 HE3 0.03 0.06 -0.05 -0.04 2.10 2.10 1xttC1 ASP 118 H 0.04 0.22 0.17 -0.55 8.40 8.28 1xttC1 ASP 118 HA 0.05 0.13 0.63 -0.75 4.63 4.68 1xttC1 ASP 118 HB2 0.04 -0.03 0.18 -0.04 2.71 2.86 1xttC1 ASP 118 HB3 0.04 0.07 0.01 -0.04 2.70 2.79 1xttC1 VAL 119 H 0.06 0.28 0.17 -0.55 8.24 8.20 1xttC1 VAL 119 HA 0.09 0.12 0.89 -0.75 4.13 4.48 1xttC1 VAL 119 HB 0.05 0.07 0.03 -0.04 2.12 2.23 1xttC1 VAL 119 HG13 0.03 -0.01 -0.27 -0.04 0.97 0.68 1xttC1 VAL 119 HG23 0.04 0.02 -0.41 -0.04 0.95 0.56 1xttC1 TYR 120 H 0.21 0.71 0.25 -0.55 8.29 8.91 1xttC1 TYR 120 HA 0.05 0.13 0.75 -0.75 4.56 4.73 1xttC1 TYR 120 HB2 0.06 -0.01 0.01 -0.04 3.06 3.08 1xttC1 TYR 120 HB3 0.10 0.11 0.20 -0.04 2.98 3.34 1xttC1 TYR 120 HD2 0.09 -0.01 -0.05 -0.04 7.15 7.13 1xttC1 TYR 120 HE2 0.06 0.03 -0.07 -0.04 6.85 6.83 1xttC1 ILE 121 H 0.12 0.24 0.14 -0.55 8.25 8.20 1xttC1 ILE 121 HA -0.26 0.26 0.95 -0.75 4.18 4.38 1xttC1 ILE 121 HB -0.03 0.01 0.18 -0.04 1.89 2.01 1xttC1 ILE 121 HG12 0.00 0.02 -0.08 -0.04 1.49 1.39 1xttC1 ILE 121 HG13 -0.03 0.05 -0.05 -0.04 1.21 1.14 1xttC1 ILE 121 HG23 -0.14 -0.01 -0.11 -0.04 0.93 0.63 1xttC1 ILE 121 HD13 -0.08 -0.01 -0.18 -0.04 0.88 0.58 1xttC1 TYR 122 H -0.73 0.43 0.16 -0.55 8.29 7.60 1xttC1 TYR 122 HA -0.33 0.19 0.76 -0.75 4.56 4.42 1xttC1 TYR 122 HB2 -0.18 0.01 0.08 -0.04 3.06 2.92 1xttC1 TYR 122 HB3 -1.10 -0.02 -0.07 -0.04 2.98 1.74 1xttC1 TYR 122 HD2 -0.19 0.04 -0.25 -0.04 7.15 6.71 1xttC1 TYR 122 HE2 -0.05 0.03 -0.25 -0.04 6.85 6.54 1xttC1 TYR 123 H -0.32 0.28 0.10 -0.55 8.29 7.80 1xttC1 TYR 123 HA -0.04 0.17 0.55 -0.75 4.56 4.50 1xttC1 TYR 123 HB2 0.11 0.11 -0.19 -0.04 3.06 3.05 1xttC1 TYR 123 HB3 -0.14 -0.17 -0.01 -0.04 2.98 2.62 1xttC1 TYR 123 HD2 -0.01 -0.00 -0.15 -0.04 7.15 6.95 1xttC1 TYR 123 HE2 -0.00 0.02 -0.05 -0.04 6.85 6.77 1xttC1 LYS 124 H -0.80 0.29 0.10 -0.55 8.42 7.45 1xttC1 LYS 124 HA -0.17 0.29 0.81 -0.75 4.32 4.49 1xttC1 LYS 124 HB2 -0.15 0.02 -0.13 -0.04 1.87 1.57 1xttC1 LYS 124 HB3 -0.18 -0.00 0.03 -0.04 1.79 1.60 1xttC1 LYS 124 HG2 -0.11 -0.02 -0.23 -0.04 1.46 1.05 1xttC1 LYS 124 HG3 -0.09 0.03 0.01 -0.04 1.46 1.37 1xttC1 LYS 124 HD2 -0.06 0.02 -0.06 -0.04 1.69 1.55 1xttC1 LYS 124 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.51 1xttC1 LYS 124 HE2 -0.08 -0.03 -0.04 -0.04 2.99 2.80 1xttC1 LYS 124 HE3 -0.07 0.01 -0.05 -0.04 2.99 2.84 1xttC1 LYS 125 H -0.09 0.65 0.17 -0.55 8.42 8.60 1xttC1 LYS 125 HA -0.11 0.13 0.68 -0.75 4.32 4.26 1xttC1 LYS 125 HB2 -0.17 0.00 -0.12 -0.04 1.87 1.54 1xttC1 LYS 125 HB3 0.10 -0.06 0.19 -0.04 1.79 1.97 1xttC1 LYS 125 HG2 0.06 -0.02 0.01 -0.04 1.46 1.47 1xttC1 LYS 125 HG3 0.01 0.04 -0.11 -0.04 1.46 1.36 1xttC1 LYS 125 HD2 -0.06 0.03 0.13 -0.04 1.69 1.75 1xttC1 LYS 125 HD3 -0.07 -0.00 0.08 -0.04 1.68 1.65 1xttC1 LYS 125 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1xttC1 LYS 125 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.94 1xttC1 ILE 126 H -0.05 0.23 0.10 -0.55 8.25 7.98 1xttC1 ILE 126 HA -0.01 0.12 1.02 -0.75 4.18 4.55 1xttC1 ILE 126 HB -0.03 0.02 0.01 -0.04 1.89 1.84 1xttC1 ILE 126 HG12 -0.05 -0.12 -0.20 -0.04 1.49 1.08 1xttC1 ILE 126 HG13 -0.04 0.03 -0.12 -0.04 1.21 1.05 1xttC1 ILE 126 HG23 -0.02 0.07 -0.11 -0.04 0.93 0.82 1xttC1 ILE 126 HD13 -0.02 0.03 -0.27 -0.04 0.88 0.57 1xttC1 PRO 127 HA -0.01 0.04 0.41 -0.51 4.44 4.36 1xttC1 PRO 127 HB2 -0.01 0.10 -0.15 -0.04 2.28 2.17 1xttC1 PRO 127 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1xttC1 PRO 127 HG2 -0.01 -0.03 -0.29 -0.04 2.03 1.66 1xttC1 PRO 127 HG3 -0.00 0.15 0.02 -0.04 2.03 2.15 1xttC1 PRO 127 HD2 -0.02 0.07 -0.06 -0.04 3.68 3.64 1xttC1 PRO 127 HD3 -0.01 0.08 0.17 -0.04 3.65 3.84 1xttC1 ASP 128 H -0.01 0.08 0.12 -0.55 8.40 8.03 1xttC1 ASP 128 HA -0.02 0.06 0.43 -0.75 4.63 4.35 1xttC1 ASP 128 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.71 1xttC1 ASP 128 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 1xttC1 ILE 129 H -0.02 0.16 0.14 -0.55 8.25 7.99 1xttC1 ILE 129 HA -0.02 0.10 0.67 -0.75 4.18 4.16 1xttC1 ILE 129 HB -0.02 -0.00 0.09 -0.04 1.89 1.91 1xttC1 ILE 129 HG12 -0.03 -0.02 -0.16 -0.04 1.49 1.24 1xttC1 ILE 129 HG13 -0.02 0.17 -0.17 -0.04 1.21 1.14 1xttC1 ILE 129 HG23 -0.02 0.01 -0.29 -0.04 0.93 0.58 1xttC1 ILE 129 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 1xttC1 ARG 130 H -0.02 0.15 0.05 -0.55 8.46 8.09 1xttC1 ARG 130 HA -0.02 0.10 0.62 -0.75 4.34 4.28 1xttC1 ARG 130 HB2 -0.02 -0.10 0.16 -0.04 1.90 1.90 1xttC1 ARG 130 HB3 -0.02 0.10 0.01 -0.04 1.80 1.85 1xttC1 ARG 130 HG2 -0.01 0.01 -0.05 -0.04 1.67 1.58 1xttC1 ARG 130 HG3 -0.02 0.03 -0.08 -0.04 1.67 1.56 1xttC1 ARG 130 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 1xttC1 ARG 130 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 1xttC1 ALA 131 H -0.01 0.15 0.20 -0.55 8.40 8.18 1xttC1 ALA 131 HA -0.02 0.22 0.26 -0.75 4.34 4.05 1xttC1 ALA 131 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48 1xttC1 LYS 132 H -0.02 0.70 0.30 -0.55 8.42 8.85 1xttC1 LYS 132 HA -0.02 0.07 0.24 -0.75 4.32 3.85 1xttC1 LYS 132 HB2 -0.02 0.17 -0.10 -0.04 1.87 1.89 1xttC1 LYS 132 HB3 -0.02 -0.06 0.17 -0.04 1.79 1.84 1xttC1 LYS 132 HG2 -0.02 0.05 0.02 -0.04 1.46 1.46 1xttC1 LYS 132 HG3 -0.02 0.01 -0.15 -0.04 1.46 1.25 1xttC1 LYS 132 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.54 1xttC1 LYS 132 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 1xttC1 LYS 132 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1xttC1 LYS 132 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 1xttC1 VAL 133 H -0.02 0.37 -0.45 -0.55 8.24 7.58 1xttC1 VAL 133 HA -0.02 0.21 1.07 -0.75 4.13 4.63 1xttC1 VAL 133 HB -0.02 -0.04 0.01 -0.04 2.12 2.03 1xttC1 VAL 133 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1xttC1 VAL 133 HG23 -0.01 0.05 -0.16 -0.04 0.95 0.78 1xttC1 ASP 134 H -0.02 0.47 0.22 -0.55 8.40 8.52 1xttC1 ASP 134 HA -0.04 0.25 0.58 -0.75 4.63 4.67 1xttC1 ASP 134 HB2 -0.03 -0.02 0.08 -0.04 2.71 2.70 1xttC1 ASP 134 HB3 -0.04 0.04 -0.20 -0.04 2.70 2.47 1xttC1 ASN 135 H -0.07 0.75 0.37 -0.55 8.53 9.04 1xttC1 ASN 135 HA -0.01 0.11 0.85 -0.75 4.76 4.95 1xttC1 ASN 135 HB2 -0.14 0.08 0.26 -0.04 2.88 3.05 1xttC1 ASN 135 HB3 -0.01 -0.03 -0.03 -0.04 2.79 2.68 1xttC1 ASN 135 HD21 -0.04 -0.09 0.04 -0.04 7.03 6.90 1xttC1 ASN 135 HD22 -0.07 0.29 0.18 -0.04 7.74 8.09 1xttC1 VAL 136 H -0.00 0.63 0.30 -0.55 8.24 8.62 1xttC1 VAL 136 HA -0.05 0.26 1.00 -0.75 4.13 4.58 1xttC1 VAL 136 HB -0.02 0.00 0.15 -0.04 2.12 2.21 1xttC1 VAL 136 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.68 1xttC1 VAL 136 HG23 -0.03 0.00 -0.14 -0.04 0.95 0.74 1xttC1 ILE 137 H -0.06 0.75 0.42 -0.55 8.25 8.81 1xttC1 ILE 137 HA 0.04 0.24 0.98 -0.75 4.18 4.70 1xttC1 ILE 137 HB -0.11 -0.05 0.14 -0.04 1.89 1.82 1xttC1 ILE 137 HG12 -0.30 0.02 -0.20 -0.04 1.49 0.97 1xttC1 ILE 137 HG13 -0.26 0.04 -0.31 -0.04 1.21 0.63 1xttC1 ILE 137 HG23 -0.05 -0.02 -0.25 -0.04 0.93 0.57 1xttC1 ILE 137 HD13 -0.64 0.00 -0.13 -0.04 0.88 0.07 1xttC1 ILE 138 H 0.04 0.82 0.34 -0.55 8.25 8.91 1xttC1 ILE 138 HA 0.00 0.11 0.92 -0.75 4.18 4.46 1xttC1 ILE 138 HB 0.02 -0.03 0.19 -0.04 1.89 2.04 1xttC1 ILE 138 HG12 -0.01 -0.01 -0.12 -0.04 1.49 1.30 1xttC1 ILE 138 HG13 -0.00 0.06 -0.16 -0.04 1.21 1.07 1xttC1 ILE 138 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 1xttC1 ILE 138 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 1xttC1 ALA 139 H 0.02 0.70 0.34 -0.55 8.40 8.91 1xttC1 ALA 139 HA 0.04 0.28 1.09 -0.75 4.34 5.00 1xttC1 ALA 139 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.38 1xttC1 ASP 140 H 0.05 0.80 0.21 -0.55 8.40 8.90 1xttC1 ASP 140 HA 0.05 0.04 0.59 -0.75 4.63 4.56 1xttC1 ASP 140 HB2 0.03 0.06 -0.24 -0.04 2.71 2.53 1xttC1 ASP 140 HB3 0.04 -0.00 0.00 -0.04 2.70 2.70 1xttC1 PRO 141 HA 0.06 -0.00 0.50 -0.51 4.44 4.48 1xttC1 PRO 141 HB2 0.10 -0.07 0.06 -0.04 2.28 2.33 1xttC1 PRO 141 HB3 0.09 0.08 0.09 -0.04 2.02 2.23 1xttC1 PRO 141 HG2 0.11 0.21 -0.12 -0.04 2.03 2.18 1xttC1 PRO 141 HG3 0.06 0.07 0.02 -0.04 2.03 2.15 1xttC1 PRO 141 HD2 0.07 0.01 0.05 -0.04 3.68 3.77 1xttC1 PRO 141 HD3 0.07 0.15 0.03 -0.04 3.65 3.86 1xttC1 MET 142 H 0.05 0.10 -0.18 -0.55 8.47 7.89 1xttC1 MET 142 HA 0.05 0.47 1.25 -0.75 4.52 5.53 1xttC1 MET 142 HB2 0.01 -0.08 0.10 -0.04 2.15 2.14 1xttC1 MET 142 HB3 0.02 -0.00 0.00 -0.04 2.03 2.00 1xttC1 MET 142 HG2 0.08 -0.12 -0.24 -0.04 2.63 2.31 1xttC1 MET 142 HG3 0.05 -0.02 0.03 -0.04 2.56 2.57 1xttC1 MET 142 HE3 0.06 0.00 0.03 -0.04 2.10 2.16 1xttC1 ILE 143 H 0.04 0.66 0.34 -0.55 8.25 8.74 1xttC1 ILE 143 HA 0.03 0.04 0.89 -0.75 4.18 4.38 1xttC1 ILE 143 HB 0.05 -0.01 0.21 -0.04 1.89 2.10 1xttC1 ILE 143 HG12 0.04 -0.04 -0.12 -0.04 1.49 1.33 1xttC1 ILE 143 HG13 0.05 0.06 -0.38 -0.04 1.21 0.90 1xttC1 ILE 143 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 1xttC1 ILE 143 HD13 0.06 0.03 -0.18 -0.04 0.88 0.75 1xttC1 ALA 144 H 0.03 0.04 0.05 -0.55 8.40 7.97 1xttC1 ALA 144 HA 0.05 0.18 0.82 -0.75 4.34 4.63 1xttC1 ALA 144 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.45 1xttC1 THR 145 H 0.06 0.10 0.13 -0.55 8.28 8.01 1xttC1 THR 145 HA 0.32 0.28 0.51 -0.75 4.39 4.74 1xttC1 THR 145 HB 0.17 0.27 -0.26 -0.04 4.32 4.46 1xttC1 THR 145 HG23 0.03 0.06 -0.20 -0.04 1.22 1.06 1xttC1 ALA 146 H 0.07 -0.13 -0.19 -0.55 8.40 7.60 1xttC1 ALA 146 HA 0.04 -0.05 0.22 -0.75 4.34 3.80 1xttC1 ALA 146 HB3 0.02 0.14 0.05 -0.04 1.41 1.57 1xttC1 SER 147 H 0.07 -0.03 -0.40 -0.55 8.46 7.55 1xttC1 SER 147 HA 0.05 0.22 0.34 -0.75 4.49 4.35 1xttC1 SER 147 HB2 0.05 -0.11 0.02 -0.04 3.95 3.86 1xttC1 SER 147 HB3 0.05 0.27 0.02 -0.04 3.93 4.22 1xttC1 THR 148 H 0.03 -0.03 -0.16 -0.55 8.28 7.58 1xttC1 THR 148 HA 0.02 0.13 0.32 -0.75 4.39 4.12 1xttC1 THR 148 HB 0.02 -0.05 0.04 -0.04 4.32 4.28 1xttC1 THR 148 HG23 0.00 0.03 -0.17 -0.04 1.22 1.05 1xttC1 MET 149 H 0.03 -0.04 -0.28 -0.55 8.47 7.63 1xttC1 MET 149 HA 0.01 0.08 0.33 -0.75 4.52 4.19 1xttC1 MET 149 HB2 0.03 -0.10 0.03 -0.04 2.15 2.07 1xttC1 MET 149 HB3 0.03 0.11 0.01 -0.04 2.03 2.15 1xttC1 MET 149 HG2 0.03 0.04 -0.09 -0.04 2.63 2.57 1xttC1 MET 149 HG3 0.01 0.05 -0.13 -0.04 2.56 2.45 1xttC1 MET 149 HE3 0.04 0.00 -0.15 -0.04 2.10 1.95 1xttC1 LEU 150 H 0.05 0.63 -0.17 -0.55 8.37 8.33 1xttC1 LEU 150 HA 0.09 0.06 0.37 -0.75 4.35 4.11 1xttC1 LEU 150 HB2 0.06 0.03 0.11 -0.04 1.64 1.80 1xttC1 LEU 150 HB3 0.09 -0.00 -0.02 -0.04 1.64 1.67 1xttC1 LEU 150 HG 0.06 0.04 0.00 -0.04 1.64 1.71 1xttC1 LEU 150 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1xttC1 LEU 150 HD23 0.19 0.02 -0.06 -0.04 0.89 0.99 1xttC1 LYS 151 H 0.03 0.40 -0.29 -0.55 8.42 8.01 1xttC1 LYS 151 HA 0.03 0.06 0.43 -0.75 4.32 4.08 1xttC1 LYS 151 HB2 0.03 0.03 0.13 -0.04 1.87 2.02 1xttC1 LYS 151 HB3 0.01 0.05 0.10 -0.04 1.79 1.91 1xttC1 LYS 151 HG2 0.00 -0.02 -0.14 -0.04 1.46 1.27 1xttC1 LYS 151 HG3 0.02 -0.00 0.08 -0.04 1.46 1.52 1xttC1 LYS 151 HD2 0.04 -0.03 0.06 -0.04 1.69 1.71 1xttC1 LYS 151 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 1xttC1 LYS 151 HE2 0.02 -0.04 0.01 -0.04 2.99 2.95 1xttC1 LYS 151 HE3 0.03 -0.00 0.04 -0.04 2.99 3.01 1xttC1 VAL 152 H -0.00 0.38 -0.23 -0.55 8.24 7.84 1xttC1 VAL 152 HA -0.02 0.06 0.49 -0.75 4.13 3.90 1xttC1 VAL 152 HB -0.02 0.08 0.10 -0.04 2.12 2.23 1xttC1 VAL 152 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 1xttC1 VAL 152 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.85 1xttC1 LEU 153 H -0.03 0.64 -0.07 -0.55 8.37 8.36 1xttC1 LEU 153 HA -0.13 -0.02 0.37 -0.75 4.35 3.82 1xttC1 LEU 153 HB2 -0.10 0.08 0.12 -0.04 1.64 1.69 1xttC1 LEU 153 HB3 -0.57 0.01 -0.07 -0.04 1.64 0.97 1xttC1 LEU 153 HG -0.09 0.04 -0.02 -0.04 1.64 1.52 1xttC1 LEU 153 HD13 -0.16 -0.01 -0.15 -0.04 0.93 0.57 1xttC1 LEU 153 HD23 -0.22 -0.01 -0.08 -0.04 0.89 0.54 1xttC1 GLU 154 H 0.01 0.50 -0.26 -0.55 8.60 8.31 1xttC1 GLU 154 HA 0.08 0.03 0.33 -0.75 4.29 3.97 1xttC1 GLU 154 HB2 0.07 0.06 0.12 -0.04 2.09 2.29 1xttC1 GLU 154 HB3 0.03 0.12 0.08 -0.04 1.99 2.18 1xttC1 GLU 154 HG2 0.03 -0.00 -0.20 -0.04 2.34 2.12 1xttC1 GLU 154 HG3 0.06 -0.01 0.03 -0.04 2.34 2.38 1xttC1 GLU 155 H -0.01 0.26 -0.41 -0.55 8.60 7.89 1xttC1 GLU 155 HA -0.01 0.09 0.57 -0.75 4.29 4.19 1xttC1 GLU 155 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 1xttC1 GLU 155 HB3 -0.02 0.10 0.11 -0.04 1.99 2.13 1xttC1 GLU 155 HG2 -0.02 0.01 -0.26 -0.04 2.34 2.03 1xttC1 GLU 155 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.27 1xttC1 VAL 156 H -0.04 0.44 0.03 -0.55 8.24 8.12 1xttC1 VAL 156 HA -0.03 0.02 0.36 -0.75 4.13 3.72 1xttC1 VAL 156 HB -0.08 0.01 0.09 -0.04 2.12 2.10 1xttC1 VAL 156 HG13 -0.05 -0.00 -0.18 -0.04 0.97 0.70 1xttC1 VAL 156 HG23 -0.04 0.03 -0.05 -0.04 0.95 0.86 1xttC1 VAL 157 H -0.07 0.75 -0.14 -0.55 8.24 8.23 1xttC1 VAL 157 HA -0.04 0.03 0.33 -0.75 4.13 3.69 1xttC1 VAL 157 HB 0.02 0.10 -0.00 -0.04 2.12 2.19 1xttC1 VAL 157 HG13 0.09 -0.01 -0.05 -0.04 0.97 0.96 1xttC1 VAL 157 HG23 -0.28 0.03 -0.02 -0.04 0.95 0.64 1xttC1 LYS 158 H -0.01 0.30 -0.47 -0.55 8.42 7.69 1xttC1 LYS 158 HA 0.01 0.03 0.42 -0.75 4.32 4.03 1xttC1 LYS 158 HB2 -0.00 0.20 0.12 -0.04 1.87 2.15 1xttC1 LYS 158 HB3 0.00 -0.08 0.06 -0.04 1.79 1.74 1xttC1 LYS 158 HG2 0.02 -0.07 0.05 -0.04 1.46 1.42 1xttC1 LYS 158 HG3 0.02 0.23 0.14 -0.04 1.46 1.81 1xttC1 LYS 158 HD2 0.00 -0.01 0.07 -0.04 1.69 1.71 1xttC1 LYS 158 HD3 0.00 -0.07 0.03 -0.04 1.68 1.61 1xttC1 LYS 158 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 1xttC1 LYS 158 HE3 0.02 0.14 -0.00 -0.04 2.99 3.11 1xttC1 ALA 159 H -0.02 0.41 -0.36 -0.55 8.40 7.89 1xttC1 ALA 159 HA -0.01 0.03 0.45 -0.75 4.34 4.06 1xttC1 ALA 159 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1xttC1 ASN 160 H -0.01 0.36 -0.58 -0.55 8.53 7.75 1xttC1 ASN 160 HA -0.01 0.09 0.29 -0.75 4.76 4.38 1xttC1 ASN 160 HB2 -0.01 0.05 -0.12 -0.04 2.88 2.76 1xttC1 ASN 160 HB3 -0.01 0.02 0.01 -0.04 2.79 2.76 1xttC1 ASN 160 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.95 1xttC1 ASN 160 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.66 1xttC1 PRO 161 HA -0.02 0.01 0.40 -0.51 4.44 4.32 1xttC1 PRO 161 HB2 -0.02 0.14 0.00 -0.04 2.28 2.36 1xttC1 PRO 161 HB3 -0.02 -0.06 -0.09 -0.04 2.02 1.80 1xttC1 PRO 161 HG2 -0.02 -0.00 -0.25 -0.04 2.03 1.71 1xttC1 PRO 161 HG3 -0.03 -0.02 -0.13 -0.04 2.03 1.80 1xttC1 PRO 161 HD2 -0.02 0.07 0.03 -0.04 3.68 3.73 1xttC1 PRO 161 HD3 -0.02 0.13 -0.20 -0.04 3.65 3.51 1xttC1 LYS 162 H -0.02 0.36 0.06 -0.55 8.42 8.26 1xttC1 LYS 162 HA -0.02 0.02 0.35 -0.75 4.32 3.92 1xttC1 LYS 162 HB2 -0.02 -0.04 -0.61 -0.04 1.87 1.15 1xttC1 LYS 162 HB3 -0.03 0.07 -0.29 -0.04 1.79 1.50 1xttC1 LYS 162 HG2 -0.03 -0.05 -0.24 -0.04 1.46 1.11 1xttC1 LYS 162 HG3 -0.02 -0.01 -0.00 -0.04 1.46 1.38 1xttC1 LYS 162 HD2 -0.02 0.11 0.00 -0.04 1.69 1.74 1xttC1 LYS 162 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.54 1xttC1 LYS 162 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1xttC1 LYS 162 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.94 1xttC1 ARG 163 H -0.03 0.29 -0.03 -0.55 8.46 8.14 1xttC1 ARG 163 HA -0.03 0.16 0.57 -0.75 4.34 4.30 1xttC1 ARG 163 HB2 -0.10 0.09 -0.35 -0.04 1.90 1.50 1xttC1 ARG 163 HB3 -0.09 -0.09 -0.09 -0.04 1.80 1.49 1xttC1 ARG 163 HG2 -0.70 -0.03 -0.18 -0.04 1.67 0.73 1xttC1 ARG 163 HG3 -0.18 0.10 0.08 -0.04 1.67 1.62 1xttC1 ARG 163 HD2 -0.45 -0.06 -0.13 -0.04 3.22 2.55 1xttC1 ARG 163 HD3 -2.14 0.02 -0.07 -0.04 3.22 0.99 1xttC1 ILE 164 H -0.04 0.29 0.13 -0.55 8.25 8.08 1xttC1 ILE 164 HA 0.00 0.26 1.13 -0.75 4.18 4.82 1xttC1 ILE 164 HB -0.00 -0.02 0.07 -0.04 1.89 1.89 1xttC1 ILE 164 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.31 1xttC1 ILE 164 HG13 -0.02 0.00 -0.40 -0.04 1.21 0.75 1xttC1 ILE 164 HG23 -0.02 -0.02 -0.23 -0.04 0.93 0.61 1xttC1 ILE 164 HD13 -0.08 -0.00 -0.16 -0.04 0.88 0.59 1xttC1 TYR 165 H 0.15 0.92 0.42 -0.55 8.29 9.24 1xttC1 TYR 165 HA 0.15 0.32 1.06 -0.75 4.56 5.33 1xttC1 TYR 165 HB2 -0.11 -0.05 0.10 -0.04 3.06 2.96 1xttC1 TYR 165 HB3 -0.06 -0.00 -0.04 -0.04 2.98 2.83 1xttC1 TYR 165 HD2 -0.10 0.03 -0.16 -0.04 7.15 6.87 1xttC1 TYR 165 HE2 -0.20 -0.00 -0.13 -0.04 6.85 6.48 1xttC1 ILE 166 H 0.26 0.75 0.37 -0.55 8.25 9.08 1xttC1 ILE 166 HA 0.09 0.18 0.99 -0.75 4.18 4.69 1xttC1 ILE 166 HB 0.13 -0.01 0.07 -0.04 1.89 2.03 1xttC1 ILE 166 HG12 0.04 -0.00 -0.06 -0.04 1.49 1.42 1xttC1 ILE 166 HG13 0.06 0.02 -0.40 -0.04 1.21 0.85 1xttC1 ILE 166 HG23 0.08 -0.02 -0.18 -0.04 0.93 0.77 1xttC1 ILE 166 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.71 1xttC1 VAL 167 H 0.08 0.74 0.29 -0.55 8.24 8.80 1xttC1 VAL 167 HA 0.18 0.28 1.13 -0.75 4.13 4.96 1xttC1 VAL 167 HB 0.05 -0.10 0.03 -0.04 2.12 2.06 1xttC1 VAL 167 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.78 1xttC1 VAL 167 HG23 -0.01 0.01 -0.26 -0.04 0.95 0.65 1xttC1 SER 168 H 0.13 0.76 0.29 -0.55 8.46 9.10 1xttC1 SER 168 HA 0.07 0.14 0.69 -0.75 4.49 4.63 1xttC1 SER 168 HB2 0.06 -0.02 -0.11 -0.04 3.95 3.85 1xttC1 SER 168 HB3 0.07 -0.01 -0.22 -0.04 3.93 3.72 1xttC1 ILE 169 H 0.06 0.58 0.41 -0.55 8.25 8.75 1xttC1 ILE 169 HA 0.05 0.13 0.86 -0.75 4.18 4.47 1xttC1 ILE 169 HB 0.04 0.02 0.23 -0.04 1.89 2.15 1xttC1 ILE 169 HG12 0.03 -0.10 0.07 -0.04 1.49 1.45 1xttC1 ILE 169 HG13 -0.03 0.02 0.02 -0.04 1.21 1.18 1xttC1 ILE 169 HG23 -0.00 0.00 -0.05 -0.04 0.93 0.84 1xttC1 ILE 169 HD13 0.01 0.04 -0.17 -0.04 0.88 0.72 1xttC1 ILE 170 H 0.05 0.54 0.41 -0.55 8.25 8.71 1xttC1 ILE 170 HA 0.05 0.32 1.09 -0.75 4.18 4.89 1xttC1 ILE 170 HB 0.05 -0.10 0.10 -0.04 1.89 1.90 1xttC1 ILE 170 HG12 0.04 0.09 -0.13 -0.04 1.49 1.45 1xttC1 ILE 170 HG13 0.04 -0.08 -0.31 -0.04 1.21 0.82 1xttC1 ILE 170 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1xttC1 ILE 170 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.70 1xttC1 SER 171 H 0.04 0.64 0.39 -0.55 8.46 8.99 1xttC1 SER 171 HA 0.05 0.12 1.02 -0.75 4.49 4.93 1xttC1 SER 171 HB2 0.04 0.04 -0.03 -0.04 3.95 3.96 1xttC1 SER 171 HB3 0.04 -0.00 0.01 -0.04 3.93 3.94 1xttC1 SER 172 H 0.06 0.42 0.32 -0.55 8.46 8.71 1xttC1 SER 172 HA 0.05 0.32 0.80 -0.75 4.49 4.91 1xttC1 SER 172 HB2 0.09 0.02 0.03 -0.04 3.95 4.05 1xttC1 SER 172 HB3 0.07 -0.02 0.13 -0.04 3.93 4.06 1xttC1 GLU 173 H 0.06 0.54 0.20 -0.55 8.60 8.85 1xttC1 GLU 173 HA 0.03 0.07 0.35 -0.75 4.29 3.98 1xttC1 GLU 173 HB2 0.06 0.07 0.17 -0.04 2.09 2.35 1xttC1 GLU 173 HB3 0.04 0.02 0.01 -0.04 1.99 2.01 1xttC1 GLU 173 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 1xttC1 GLU 173 HG3 0.03 0.08 -0.21 -0.04 2.34 2.20 1xttC1 TYR 174 H 0.17 0.11 -0.17 -0.55 8.29 7.86 1xttC1 TYR 174 HA 0.00 0.10 0.35 -0.75 4.56 4.26 1xttC1 TYR 174 HB2 0.01 0.03 0.08 -0.04 3.06 3.14 1xttC1 TYR 174 HB3 0.01 -0.03 0.05 -0.04 2.98 2.97 1xttC1 TYR 174 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.07 1xttC1 TYR 174 HE2 0.01 0.11 0.07 -0.04 6.85 6.99 1xttC1 GLY 175 H 0.13 0.05 -0.27 -0.55 8.43 7.79 1xttC1 GLY 175 HA2 -0.05 0.08 0.11 -0.51 4.01 3.63 1xttC1 GLY 175 HA3 0.04 -0.04 0.06 -0.51 4.01 3.56 1xttC1 VAL 176 H 0.00 0.62 -0.20 -0.55 8.24 8.12 1xttC1 VAL 176 HA -0.00 0.01 0.32 -0.75 4.13 3.70 1xttC1 VAL 176 HB -0.01 0.10 0.04 -0.04 2.12 2.21 1xttC1 VAL 176 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.74 1xttC1 VAL 176 HG23 0.02 0.02 -0.13 -0.04 0.95 0.81 1xttC1 ASN 177 H -0.07 0.49 -0.26 -0.55 8.53 8.14 1xttC1 ASN 177 HA -0.07 0.03 0.39 -0.75 4.76 4.35 1xttC1 ASN 177 HB2 -0.06 -0.00 0.08 -0.04 2.88 2.85 1xttC1 ASN 177 HB3 -0.15 0.11 0.15 -0.04 2.79 2.86 1xttC1 ASN 177 HD21 -0.05 -0.00 -0.03 -0.04 7.03 6.91 1xttC1 ASN 177 HD22 -0.05 -0.01 -0.00 -0.04 7.74 7.64 1xttC1 LYS 178 H -0.25 0.56 -0.13 -0.55 8.42 8.04 1xttC1 LYS 178 HA -0.17 0.02 0.36 -0.75 4.32 3.78 1xttC1 LYS 178 HB2 -0.55 0.08 0.10 -0.04 1.87 1.45 1xttC1 LYS 178 HB3 -0.17 -0.00 0.05 -0.04 1.79 1.62 1xttC1 LYS 178 HG2 -0.07 -0.05 -0.08 -0.04 1.46 1.22 1xttC1 LYS 178 HG3 -0.14 -0.03 0.06 -0.04 1.46 1.31 1xttC1 LYS 178 HD2 -0.29 0.01 0.04 -0.04 1.69 1.41 1xttC1 LYS 178 HD3 -0.03 0.13 0.05 -0.04 1.68 1.80 1xttC1 LYS 178 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.88 1xttC1 LYS 178 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.92 1xttC1 ILE 179 H -0.05 0.44 -0.29 -0.55 8.25 7.80 1xttC1 ILE 179 HA 0.10 0.05 0.48 -0.75 4.18 4.05 1xttC1 ILE 179 HB 0.02 0.08 0.09 -0.04 1.89 2.04 1xttC1 ILE 179 HG12 0.07 -0.05 -0.07 -0.04 1.49 1.39 1xttC1 ILE 179 HG13 0.01 0.08 -0.01 -0.04 1.21 1.26 1xttC1 ILE 179 HG23 0.09 0.01 -0.22 -0.04 0.93 0.77 1xttC1 ILE 179 HD13 0.04 -0.05 -0.12 -0.04 0.88 0.70 1xttC1 LEU 180 H -0.02 0.55 -0.01 -0.55 8.37 8.34 1xttC1 LEU 180 HA -0.00 0.23 0.19 -0.75 4.35 4.00 1xttC1 LEU 180 HB2 -0.06 0.02 0.04 -0.04 1.64 1.61 1xttC1 LEU 180 HB3 -0.08 0.00 -0.04 -0.04 1.64 1.48 1xttC1 LEU 180 HG -0.02 -0.04 0.00 -0.04 1.64 1.54 1xttC1 LEU 180 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.67 1xttC1 LEU 180 HD23 -0.02 0.04 -0.09 -0.04 0.89 0.78 1xttC1 SER 181 H -0.07 0.52 -0.24 -0.55 8.46 8.13 1xttC1 SER 181 HA -0.09 0.02 0.39 -0.75 4.49 4.06 1xttC1 SER 181 HB2 -0.08 -0.08 0.03 -0.04 3.95 3.77 1xttC1 SER 181 HB3 -0.08 -0.03 0.09 -0.04 3.93 3.87 1xttC1 LYS 182 H -0.10 0.21 -0.47 -0.55 8.42 7.51 1xttC1 LYS 182 HA -0.22 0.07 0.64 -0.75 4.32 4.05 1xttC1 LYS 182 HB2 -0.19 -0.03 0.07 -0.04 1.87 1.68 1xttC1 LYS 182 HB3 -0.25 0.11 0.13 -0.04 1.79 1.74 1xttC1 LYS 182 HG2 -1.39 0.00 -0.16 -0.04 1.46 -0.13 1xttC1 LYS 182 HG3 -0.40 -0.04 0.05 -0.04 1.46 1.03 1xttC1 LYS 182 HD2 -0.14 -0.03 -0.00 -0.04 1.69 1.48 1xttC1 LYS 182 HD3 -0.11 -0.01 -0.02 -0.04 1.68 1.50 1xttC1 LYS 182 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.87 1xttC1 LYS 182 HE3 -0.17 0.01 -0.04 -0.04 2.99 2.74 1xttC1 TYR 183 H 0.01 0.60 -0.07 -0.55 8.29 8.28 1xttC1 TYR 183 HA 0.04 0.15 0.83 -0.75 4.56 4.83 1xttC1 TYR 183 HB2 0.01 0.03 0.15 -0.04 3.06 3.21 1xttC1 TYR 183 HB3 0.05 -0.08 0.09 -0.04 2.98 2.99 1xttC1 TYR 183 HD2 0.03 0.04 -0.01 -0.04 7.15 7.17 1xttC1 TYR 183 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.73 1xttC1 PRO 184 HA -0.19 0.10 0.48 -0.51 4.44 4.31 1xttC1 PRO 184 HB2 -0.92 -0.04 -0.03 -0.04 2.28 1.24 1xttC1 PRO 184 HB3 -0.36 -0.04 0.10 -0.04 2.02 1.68 1xttC1 PRO 184 HG2 -0.19 -0.05 -0.00 -0.04 2.03 1.75 1xttC1 PRO 184 HG3 -0.16 0.20 0.00 -0.04 2.03 2.03 1xttC1 PRO 184 HD2 -0.01 0.02 0.04 -0.04 3.68 3.68 1xttC1 PRO 184 HD3 -0.08 0.20 -0.80 -0.04 3.65 2.93 1xttC1 PHE 185 H 0.07 0.02 -0.44 -0.55 8.34 7.45 1xttC1 PHE 185 HA -0.06 0.23 0.82 -0.75 4.62 4.86 1xttC1 PHE 185 HB2 0.04 -0.02 -0.01 -0.04 3.15 3.13 1xttC1 PHE 185 HB3 0.03 0.01 0.12 -0.04 3.06 3.19 1xttC1 PHE 185 HD2 0.02 0.02 -0.02 -0.04 7.28 7.26 1xttC1 PHE 185 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 1xttC1 PHE 185 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 1xttC1 ILE 186 H 0.07 0.36 -0.19 -0.55 8.25 7.94 1xttC1 ILE 186 HA 0.12 0.07 0.58 -0.75 4.18 4.21 1xttC1 ILE 186 HB 0.07 0.13 0.04 -0.04 1.89 2.09 1xttC1 ILE 186 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.40 1xttC1 ILE 186 HG13 0.10 -0.05 -0.02 -0.04 1.21 1.20 1xttC1 ILE 186 HG23 0.07 -0.03 -0.37 -0.04 0.93 0.56 1xttC1 ILE 186 HD13 -0.15 -0.02 -0.08 -0.04 0.88 0.58 1xttC1 TYR 187 H 0.19 0.65 0.38 -0.55 8.29 8.96 1xttC1 TYR 187 HA 0.11 0.29 0.78 -0.75 4.56 4.99 1xttC1 TYR 187 HB2 -0.61 -0.06 0.23 -0.04 3.06 2.59 1xttC1 TYR 187 HB3 0.16 -0.05 -0.01 -0.04 2.98 3.03 1xttC1 TYR 187 HD2 -0.12 -0.00 0.00 -0.04 7.15 6.99 1xttC1 TYR 187 HE2 0.07 0.01 0.00 -0.04 6.85 6.89 1xttC1 LEU 188 H 0.13 0.84 0.26 -0.55 8.37 9.05 1xttC1 LEU 188 HA 0.23 0.07 0.90 -0.75 4.35 4.79 1xttC1 LEU 188 HB2 0.08 0.06 -0.05 -0.04 1.64 1.68 1xttC1 LEU 188 HB3 0.06 -0.05 0.13 -0.04 1.64 1.74 1xttC1 LEU 188 HG 0.10 -0.03 -0.09 -0.04 1.64 1.57 1xttC1 LEU 188 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.80 1xttC1 LEU 188 HD23 0.08 0.00 -0.41 -0.04 0.89 0.53 1xttC1 PHE 189 H 0.42 0.89 0.46 -0.55 8.34 9.56 1xttC1 PHE 189 HA 0.18 0.28 1.03 -0.75 4.62 5.35 1xttC1 PHE 189 HB2 0.11 0.04 0.22 -0.04 3.15 3.48 1xttC1 PHE 189 HB3 0.09 -0.05 0.03 -0.04 3.06 3.10 1xttC1 PHE 189 HD2 0.15 0.01 -0.17 -0.04 7.28 7.22 1xttC1 PHE 189 HE2 0.00 -0.00 -0.22 -0.04 7.38 7.12 1xttC1 PHE 189 HZ -0.50 0.08 -0.17 -0.04 7.32 6.70 1xttC1 THR 190 H 0.13 0.66 0.40 -0.55 8.28 8.92 1xttC1 THR 190 HA 0.12 0.41 0.59 -0.75 4.39 4.76 1xttC1 THR 190 HB 0.09 0.03 -0.46 -0.04 4.32 3.93 1xttC1 THR 190 HG23 0.04 -0.01 -0.40 -0.04 1.22 0.82 1xttC1 VAL 191 H 0.07 0.48 0.26 -0.55 8.24 8.50 1xttC1 VAL 191 HA 0.07 0.16 0.84 -0.75 4.13 4.45 1xttC1 VAL 191 HB 0.04 0.12 0.23 -0.04 2.12 2.47 1xttC1 VAL 191 HG13 0.04 0.04 -0.04 -0.04 0.97 0.96 1xttC1 VAL 191 HG23 0.06 0.00 0.10 -0.04 0.95 1.07 1xttC1 ALA 192 H 0.04 0.38 0.30 -0.55 8.40 8.58 1xttC1 ALA 192 HA 0.03 0.16 0.65 -0.75 4.34 4.43 1xttC1 ALA 192 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 1xttC1 ILE 193 H 0.02 0.25 0.06 -0.55 8.25 8.04 1xttC1 ILE 193 HA 0.03 0.35 0.98 -0.75 4.18 4.78 1xttC1 ILE 193 HB 0.01 -0.01 0.10 -0.04 1.89 1.96 1xttC1 ILE 193 HG12 0.02 0.03 -0.22 -0.04 1.49 1.28 1xttC1 ILE 193 HG13 0.02 -0.08 -0.35 -0.04 1.21 0.76 1xttC1 ILE 193 HG23 0.02 0.00 -0.31 -0.04 0.93 0.60 1xttC1 ILE 193 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.71 1xttC1 ASP 194 H 0.04 0.39 0.18 -0.55 8.40 8.46 1xttC1 ASP 194 HA 0.03 0.19 0.76 -0.75 4.63 4.85 1xttC1 ASP 194 HB2 0.04 -0.08 0.00 -0.04 2.71 2.63 1xttC1 ASP 194 HB3 0.03 0.30 -0.00 -0.04 2.70 2.99 1xttC1 PRO 195 HA 0.03 0.02 0.55 -0.51 4.44 4.52 1xttC1 PRO 195 HB2 0.02 0.02 0.05 -0.04 2.28 2.32 1xttC1 PRO 195 HB3 0.02 0.05 0.16 -0.04 2.02 2.20 1xttC1 PRO 195 HG2 0.02 0.04 0.16 -0.04 2.03 2.21 1xttC1 PRO 195 HG3 0.02 0.04 0.12 -0.04 2.03 2.17 1xttC1 PRO 195 HD2 0.02 0.14 0.40 -0.04 3.68 4.21 1xttC1 PRO 195 HD3 0.02 0.18 0.31 -0.04 3.65 4.12 1xttC1 GLU 196 H 0.03 0.36 0.06 -0.55 8.60 8.50 1xttC1 GLU 196 HA 0.03 0.13 0.79 -0.75 4.29 4.49 1xttC1 GLU 196 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 1xttC1 GLU 196 HB3 0.01 0.11 -0.14 -0.04 1.99 1.94 1xttC1 GLU 196 HG2 0.02 -0.05 -0.09 -0.04 2.34 2.18 1xttC1 GLU 196 HG3 0.02 -0.04 -0.18 -0.04 2.34 2.10 1xttC1 LEU 197 H -0.00 0.28 0.21 -0.55 8.37 8.31 1xttC1 LEU 197 HA 0.04 0.28 0.88 -0.75 4.35 4.80 1xttC1 LEU 197 HB2 -0.03 0.06 -0.00 -0.04 1.64 1.63 1xttC1 LEU 197 HB3 0.02 -0.08 -0.12 -0.04 1.64 1.42 1xttC1 LEU 197 HG 0.02 -0.07 -0.23 -0.04 1.64 1.32 1xttC1 LEU 197 HD13 -0.01 0.06 -0.27 -0.04 0.93 0.66 1xttC1 LEU 197 HD23 0.04 0.03 -0.30 -0.04 0.89 0.62 1xttC1 ASN 198 H 0.08 0.42 0.18 -0.55 8.53 8.66 1xttC1 ASN 198 HA 0.02 0.22 0.67 -0.75 4.76 4.91 1xttC1 ASN 198 HB2 0.01 -0.03 0.17 -0.04 2.88 2.99 1xttC1 ASN 198 HB3 0.03 0.12 0.03 -0.04 2.79 2.93 1xttC1 ASN 198 HD21 -0.06 0.02 -0.03 -0.04 7.03 6.91 1xttC1 ASN 198 HD22 -0.02 0.12 -0.02 -0.04 7.74 7.78 1xttC1 ASN 199 H 0.01 0.19 0.11 -0.55 8.53 8.30 1xttC1 ASN 199 HA 0.01 0.15 0.30 -0.75 4.76 4.46 1xttC1 ASN 199 HB2 0.00 0.03 0.09 -0.04 2.88 2.96 1xttC1 ASN 199 HB3 0.01 0.02 -0.09 -0.04 2.79 2.69 1xttC1 ASN 199 HD21 -0.00 0.11 -0.30 -0.04 7.03 6.79 1xttC1 ASN 199 HD22 -0.00 0.09 -0.07 -0.04 7.74 7.73 1xttC1 LYS 200 H 0.07 -0.05 -0.37 -0.55 8.42 7.51 1xttC1 LYS 200 HA 0.07 0.45 0.81 -0.75 4.32 4.90 1xttC1 LYS 200 HB2 0.10 -0.11 0.03 -0.04 1.87 1.85 1xttC1 LYS 200 HB3 0.18 0.02 0.18 -0.04 1.79 2.12 1xttC1 LYS 200 HG2 0.04 0.28 0.09 -0.04 1.46 1.83 1xttC1 LYS 200 HG3 0.02 -0.15 -0.14 -0.04 1.46 1.15 1xttC1 LYS 200 HD2 -0.08 -0.04 0.00 -0.04 1.69 1.53 1xttC1 LYS 200 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 1xttC1 LYS 200 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1xttC1 LYS 200 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 1xttC1 GLY 201 H 0.08 0.41 -0.33 -0.55 8.43 8.04 1xttC1 GLY 201 HA2 0.03 0.11 0.23 -0.51 4.01 3.86 1xttC1 GLY 201 HA3 0.03 0.11 0.49 -0.51 4.01 4.13 1xttC1 TYR 202 H 0.28 -0.04 -0.21 -0.55 8.29 7.77 1xttC1 TYR 202 HA 0.02 0.13 0.70 -0.75 4.56 4.66 1xttC1 TYR 202 HB2 0.01 -0.09 0.00 -0.04 3.06 2.93 1xttC1 TYR 202 HB3 0.01 0.14 -0.07 -0.04 2.98 3.02 1xttC1 TYR 202 HD2 0.01 -0.03 -0.22 -0.04 7.15 6.87 1xttC1 TYR 202 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 1xttC1 ILE 203 H 0.05 0.09 0.13 -0.55 8.25 7.98 1xttC1 ILE 203 HA 0.06 0.22 0.58 -0.75 4.18 4.28 1xttC1 ILE 203 HB 0.06 -0.10 0.07 -0.04 1.89 1.88 1xttC1 ILE 203 HG12 0.04 0.06 -0.05 -0.04 1.49 1.50 1xttC1 ILE 203 HG13 0.01 -0.08 -0.00 -0.04 1.21 1.10 1xttC1 ILE 203 HG23 0.05 0.01 -0.21 -0.04 0.93 0.74 1xttC1 ILE 203 HD13 0.04 -0.02 -0.27 -0.04 0.88 0.59 1xttC1 LEU 204 H 0.05 0.82 0.29 -0.55 8.37 8.98 1xttC1 LEU 204 HA 0.04 0.20 0.63 -0.75 4.35 4.47 1xttC1 LEU 204 HB2 0.03 -0.02 -0.09 -0.04 1.64 1.51 1xttC1 LEU 204 HB3 0.02 0.05 -0.08 -0.04 1.64 1.59 1xttC1 LEU 204 HG 0.05 -0.02 -0.36 -0.04 1.64 1.26 1xttC1 LEU 204 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.68 1xttC1 LEU 204 HD23 0.02 0.03 -0.12 -0.04 0.89 0.79 1xttC1 PRO 205 HA 0.02 0.04 0.35 -0.51 4.44 4.34 1xttC1 PRO 205 HB2 0.01 0.13 -0.02 -0.04 2.28 2.36 1xttC1 PRO 205 HB3 0.01 0.01 0.08 -0.04 2.02 2.09 1xttC1 PRO 205 HG2 0.02 0.04 0.05 -0.04 2.03 2.11 1xttC1 PRO 205 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 1xttC1 PRO 205 HD2 0.02 0.08 0.51 -0.04 3.68 4.26 1xttC1 PRO 205 HD3 0.02 0.09 0.13 -0.04 3.65 3.85 1xttC1 GLY 206 H 0.04 0.07 -0.29 -0.55 8.43 7.70 1xttC1 GLY 206 HA2 0.05 -0.03 0.16 -0.51 4.01 3.68 1xttC1 GLY 206 HA3 0.07 0.08 0.22 -0.51 4.01 3.86 1xttC1 LEU 207 H 0.08 -0.11 0.23 -0.55 8.37 8.03 1xttC1 LEU 207 HA 0.06 0.29 0.60 -0.75 4.35 4.53 1xttC1 LEU 207 HB2 0.20 0.24 0.03 -0.04 1.64 2.07 1xttC1 LEU 207 HB3 0.11 0.06 -0.23 -0.04 1.64 1.54 1xttC1 LEU 207 HG 0.11 -0.16 -0.16 -0.04 1.64 1.39 1xttC1 LEU 207 HD13 0.17 0.02 -0.37 -0.04 0.93 0.70 1xttC1 LEU 207 HD23 0.18 0.01 -0.16 -0.04 0.89 0.88 1xttC1 GLY 208 H 0.11 -0.06 0.20 -0.55 8.43 8.13 1xttC1 GLY 208 HA2 0.15 0.01 0.31 -0.51 4.01 3.97 1xttC1 GLY 208 HA3 0.04 0.25 0.70 -0.51 4.01 4.49 1xttC1 ASP 209 H 0.11 0.21 0.15 -0.55 8.40 8.33 1xttC1 ASP 209 HA 0.10 0.07 0.69 -0.75 4.63 4.73 1xttC1 ASP 209 HB2 0.28 0.09 0.15 -0.04 2.71 3.19 1xttC1 ASP 209 HB3 0.08 0.03 0.24 -0.04 2.70 3.01 1xttC1 ALA 210 H 0.04 0.18 0.17 -0.55 8.40 8.24 1xttC1 ALA 210 HA -0.03 0.21 0.26 -0.75 4.34 4.03 1xttC1 ALA 210 HB3 0.13 0.02 0.08 -0.04 1.41 1.59 1xttC1 GLY 211 H 0.05 0.03 -0.15 -0.55 8.43 7.81 1xttC1 GLY 211 HA2 0.18 0.12 0.38 -0.51 4.01 4.18 1xttC1 GLY 211 HA3 0.12 0.02 0.28 -0.51 4.01 3.92 1xttC1 ASP 212 H 0.01 0.03 -0.14 -0.55 8.40 7.76 1xttC1 ASP 212 HA 0.02 0.28 0.43 -0.75 4.63 4.61 1xttC1 ASP 212 HB2 -0.03 0.04 0.13 -0.04 2.71 2.82 1xttC1 ASP 212 HB3 -0.03 0.00 0.05 -0.04 2.70 2.68 1xttC1 ARG 213 H -0.24 0.44 -0.18 -0.55 8.46 7.93 1xttC1 ARG 213 HA -0.38 0.06 0.37 -0.75 4.34 3.64 1xttC1 ARG 213 HB2 -1.19 -0.02 0.06 -0.04 1.90 0.71 1xttC1 ARG 213 HB3 -2.13 0.07 -0.01 -0.04 1.80 -0.31 1xttC1 ARG 213 HG2 -0.26 -0.01 -0.11 -0.04 1.67 1.24 1xttC1 ARG 213 HG3 -0.36 0.16 -0.08 -0.04 1.67 1.34 1xttC1 ARG 213 HD2 -0.22 -0.15 -0.00 -0.04 3.22 2.80 1xttC1 ARG 213 HD3 -0.14 0.01 0.07 -0.04 3.22 3.12 1xttC1 ALA 214 H -0.34 0.30 -0.31 -0.55 8.40 7.50 1xttC1 ALA 214 HA -0.16 0.14 0.79 -0.75 4.34 4.35 1xttC1 ALA 214 HB3 -0.46 -0.02 0.09 -0.04 1.41 0.99 1xttC1 PHE 215 H -0.08 0.46 0.08 -0.55 8.34 8.24 1xttC1 PHE 215 HA 0.01 0.19 1.04 -0.75 4.62 5.11 1xttC1 PHE 215 HB2 0.00 0.06 0.02 -0.04 3.15 3.19 1xttC1 PHE 215 HB3 0.01 -0.05 0.12 -0.04 3.06 3.10 1xttC1 PHE 215 HD2 0.02 0.01 0.00 -0.04 7.28 7.28 1xttC1 PHE 215 HE2 0.04 0.07 0.01 -0.04 7.38 7.47 1xttC1 PHE 215 HZ 0.04 -0.08 -0.01 -0.04 7.32 7.23 1xttC1 GLY 216 H -0.01 0.49 0.04 -0.55 8.43 8.41 1xttC1 GLY 216 HA2 -0.00 0.12 0.24 -0.51 4.01 3.85 1xttC1 GLY 216 HA3 0.04 0.14 0.45 -0.51 4.01 4.12