============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 2 1.000 17.109 68.132 6.626 -99.200 -91.000 PHE 51 1.000 9.931 59.358 1.537 -99.200 -91.000 TYR 79 0.840 18.857 58.966 -4.615 -99.200 -91.000 TRP 101 1.040 19.006 87.971 -8.139 -99.200 -91.000 TRP6 101 1.020 20.364 86.151 -7.473 -99.200 -91.000 PHE 102 1.000 12.578 93.759 -4.656 -99.200 -91.000 TYR 121 0.840 27.409 80.660 -4.573 -99.200 -91.000 TYR 122 0.840 25.350 84.241 -7.173 -99.200 -91.000 PHE 233 1.000 6.397 87.345 2.258 -99.200 -91.000 HIS 261 0.900 1.524 68.933 -1.241 -99.200 -91.000 TYR 268 0.840 16.149 79.770 -7.542 -99.200 -91.000 PHE 269 1.000 21.851 80.300 -3.993 -99.200 -91.000 PHE 282 1.000 17.309 71.890 -1.265 -99.200 -91.000 TYR 283 0.840 24.377 71.275 -5.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ng1A1 MET 1 HA -0.18 -0.09 0.17 -0.75 4.52 3.66 1ng1A1 MET 1 HB2 -0.27 0.00 -0.02 -0.04 2.15 1.83 1ng1A1 MET 1 HB3 -0.57 0.01 -0.11 -0.04 2.03 1.31 1ng1A1 MET 1 HG2 -1.50 -0.02 -0.05 -0.04 2.63 1.01 1ng1A1 MET 1 HG3 -0.37 0.03 0.02 -0.04 2.56 2.19 1ng1A1 MET 1 HE3 -0.11 0.00 -0.11 -0.04 2.10 1.85 1ng1A1 PHE 2 H -0.10 0.22 0.12 -0.55 8.34 8.02 1ng1A1 PHE 2 HA 0.02 -0.09 0.24 -0.75 4.62 4.03 1ng1A1 PHE 2 HB2 0.02 0.27 0.13 -0.04 3.15 3.53 1ng1A1 PHE 2 HB3 0.02 0.08 -0.08 -0.04 3.06 3.03 1ng1A1 PHE 2 HD2 0.03 0.15 -0.18 -0.04 7.28 7.24 1ng1A1 PHE 2 HE2 0.06 -0.02 -0.04 -0.04 7.38 7.34 1ng1A1 PHE 2 HZ 0.11 -0.04 -0.02 -0.04 7.32 7.32 1ng1A1 GLN 3 H 0.08 0.07 0.01 -0.55 8.47 8.08 1ng1A1 GLN 3 HA 0.05 0.15 0.25 -0.75 4.36 4.06 1ng1A1 GLN 3 HB2 0.03 0.04 0.10 -0.04 2.15 2.28 1ng1A1 GLN 3 HB3 0.05 -0.12 0.12 -0.04 2.02 2.03 1ng1A1 GLN 3 HG2 0.02 0.05 0.00 -0.04 2.40 2.44 1ng1A1 GLN 3 HG3 0.02 0.01 -0.01 -0.04 2.39 2.36 1ng1A1 GLN 3 HE21 0.02 -0.01 -0.10 -0.04 6.97 6.84 1ng1A1 GLN 3 HE22 0.02 0.04 -0.06 -0.04 7.69 7.64 1ng1A1 GLN 4 H 0.06 0.07 -0.04 -0.55 8.47 8.02 1ng1A1 GLN 4 HA 0.03 0.02 0.43 -0.75 4.36 4.08 1ng1A1 GLN 4 HB2 0.03 -0.08 0.08 -0.04 2.15 2.14 1ng1A1 GLN 4 HB3 0.03 0.15 0.05 -0.04 2.02 2.21 1ng1A1 GLN 4 HG2 0.00 0.02 -0.19 -0.04 2.40 2.19 1ng1A1 GLN 4 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 1ng1A1 GLN 4 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 1ng1A1 GLN 4 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1ng1A1 LEU 5 H 0.07 0.36 -0.02 -0.55 8.37 8.24 1ng1A1 LEU 5 HA 0.00 -0.03 0.45 -0.75 4.35 4.02 1ng1A1 LEU 5 HB2 -0.02 0.03 0.22 -0.04 1.64 1.83 1ng1A1 LEU 5 HB3 0.10 0.16 0.19 -0.04 1.64 2.05 1ng1A1 LEU 5 HG 0.02 0.00 -0.19 -0.04 1.64 1.43 1ng1A1 LEU 5 HD13 -0.09 -0.03 -0.06 -0.04 0.93 0.71 1ng1A1 LEU 5 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.80 1ng1A1 SER 6 H 0.10 0.68 -0.01 -0.55 8.46 8.67 1ng1A1 SER 6 HA 0.07 0.11 0.47 -0.75 4.49 4.39 1ng1A1 SER 6 HB2 0.05 -0.06 0.11 -0.04 3.95 4.02 1ng1A1 SER 6 HB3 0.05 0.04 0.07 -0.04 3.93 4.05 1ng1A1 ALA 7 H 0.04 0.62 -0.04 -0.55 8.40 8.47 1ng1A1 ALA 7 HA 0.02 0.02 0.39 -0.75 4.34 4.02 1ng1A1 ALA 7 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 1ng1A1 ARG 8 H 0.02 0.58 -0.08 -0.55 8.46 8.43 1ng1A1 ARG 8 HA 0.01 -0.02 0.45 -0.75 4.34 4.03 1ng1A1 ARG 8 HB2 -0.01 0.10 0.18 -0.04 1.90 2.14 1ng1A1 ARG 8 HB3 -0.01 -0.07 0.03 -0.04 1.80 1.71 1ng1A1 ARG 8 HG2 0.00 -0.08 0.03 -0.04 1.67 1.58 1ng1A1 ARG 8 HG3 0.00 0.33 0.14 -0.04 1.67 2.11 1ng1A1 ARG 8 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.17 1ng1A1 ARG 8 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1ng1A1 LEU 9 H 0.02 0.78 -0.01 -0.55 8.37 8.61 1ng1A1 LEU 9 HA 0.01 -0.06 0.42 -0.75 4.35 3.97 1ng1A1 LEU 9 HB2 0.05 0.23 0.15 -0.04 1.64 2.03 1ng1A1 LEU 9 HB3 0.06 -0.06 -0.04 -0.04 1.64 1.57 1ng1A1 LEU 9 HG -0.01 0.10 0.06 -0.04 1.64 1.75 1ng1A1 LEU 9 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 1ng1A1 LEU 9 HD23 -0.04 -0.04 0.01 -0.04 0.89 0.78 1ng1A1 GLN 10 H 0.03 0.65 -0.15 -0.55 8.47 8.46 1ng1A1 GLN 10 HA 0.03 -0.00 0.45 -0.75 4.36 4.09 1ng1A1 GLN 10 HB2 0.03 0.10 0.14 -0.04 2.15 2.38 1ng1A1 GLN 10 HB3 0.02 -0.09 0.00 -0.04 2.02 1.91 1ng1A1 GLN 10 HG2 0.04 -0.02 -0.02 -0.04 2.40 2.36 1ng1A1 GLN 10 HG3 0.04 0.26 0.12 -0.04 2.39 2.77 1ng1A1 GLN 10 HE21 0.02 -0.06 -0.05 -0.04 6.97 6.84 1ng1A1 GLN 10 HE22 0.02 -0.08 -0.04 -0.04 7.69 7.55 1ng1A1 GLU 11 H 0.02 0.61 -0.10 -0.55 8.60 8.59 1ng1A1 GLU 11 HA 0.01 0.00 0.42 -0.75 4.29 3.97 1ng1A1 GLU 11 HB2 0.01 0.11 0.14 -0.04 2.09 2.31 1ng1A1 GLU 11 HB3 0.01 0.05 0.16 -0.04 1.99 2.16 1ng1A1 GLU 11 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1ng1A1 GLU 11 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 1ng1A1 ALA 12 H 0.01 0.69 -0.10 -0.55 8.40 8.46 1ng1A1 ALA 12 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 1ng1A1 ALA 12 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1ng1A1 ILE 13 H 0.03 0.58 -0.16 -0.55 8.25 8.15 1ng1A1 ILE 13 HA 0.03 -0.03 0.44 -0.75 4.18 3.86 1ng1A1 ILE 13 HB 0.03 0.15 0.15 -0.04 1.89 2.18 1ng1A1 ILE 13 HG12 0.05 -0.13 -0.06 -0.04 1.49 1.32 1ng1A1 ILE 13 HG13 0.05 0.16 0.09 -0.04 1.21 1.47 1ng1A1 ILE 13 HG23 0.03 -0.05 -0.09 -0.04 0.93 0.78 1ng1A1 ILE 13 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.80 1ng1A1 GLY 14 H 0.02 0.65 -0.17 -0.55 8.43 8.38 1ng1A1 GLY 14 HA2 0.01 -0.07 0.37 -0.51 4.01 3.81 1ng1A1 GLY 14 HA3 0.01 0.10 0.32 -0.51 4.01 3.93 1ng1A1 ARG 15 H 0.01 0.38 -0.54 -0.55 8.46 7.76 1ng1A1 ARG 15 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1ng1A1 ARG 15 HB2 0.01 0.20 0.10 -0.04 1.90 2.17 1ng1A1 ARG 15 HB3 0.01 -0.09 0.04 -0.04 1.80 1.71 1ng1A1 ARG 15 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 1ng1A1 ARG 15 HG3 0.01 0.24 0.07 -0.04 1.67 1.95 1ng1A1 ARG 15 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 1ng1A1 ARG 15 HD3 0.01 0.03 0.03 -0.04 3.22 3.24 1ng1A1 LEU 16 H 0.01 0.48 -0.38 -0.55 8.37 7.94 1ng1A1 LEU 16 HA 0.01 0.12 0.57 -0.75 4.35 4.30 1ng1A1 LEU 16 HB2 0.01 0.07 0.00 -0.04 1.64 1.69 1ng1A1 LEU 16 HB3 0.01 -0.13 0.01 -0.04 1.64 1.50 1ng1A1 LEU 16 HG 0.02 0.14 0.01 -0.04 1.64 1.76 1ng1A1 LEU 16 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 1ng1A1 LEU 16 HD23 0.01 0.01 -0.25 -0.04 0.89 0.62 1ng1A1 ARG 17 H 0.01 0.56 -0.42 -0.55 8.46 8.06 1ng1A1 ARG 17 HA 0.01 -0.02 0.86 -0.75 4.34 4.43 1ng1A1 ARG 17 HB2 0.01 -0.05 0.02 -0.04 1.90 1.84 1ng1A1 ARG 17 HB3 0.01 0.19 0.09 -0.04 1.80 2.05 1ng1A1 ARG 17 HG2 0.00 0.02 -0.04 -0.04 1.67 1.62 1ng1A1 ARG 17 HG3 0.00 -0.13 0.06 -0.04 1.67 1.57 1ng1A1 ARG 17 HD2 0.01 0.07 -0.02 -0.04 3.22 3.24 1ng1A1 ARG 17 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1ng1A1 GLY 18 H 0.00 0.06 0.17 -0.55 8.43 8.12 1ng1A1 GLY 18 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 1ng1A1 GLY 18 HA3 0.00 0.09 0.41 -0.51 4.01 4.00 1ng1A1 ARG 19 H 0.00 0.13 -0.18 -0.55 8.46 7.86 1ng1A1 ARG 19 HA 0.00 0.10 0.61 -0.75 4.34 4.30 1ng1A1 ARG 19 HB2 0.00 -0.07 0.15 -0.04 1.90 1.94 1ng1A1 ARG 19 HB3 0.00 0.12 -0.25 -0.04 1.80 1.63 1ng1A1 ARG 19 HG2 0.00 0.07 -0.36 -0.04 1.67 1.34 1ng1A1 ARG 19 HG3 0.00 0.08 -0.21 -0.04 1.67 1.50 1ng1A1 ARG 19 HD2 0.00 -0.10 0.00 -0.04 3.22 3.08 1ng1A1 ARG 19 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1ng1A1 GLY 20 H 0.00 -0.02 0.05 -0.55 8.43 7.92 1ng1A1 GLY 20 HA2 0.00 0.00 0.36 -0.51 4.01 3.86 1ng1A1 GLY 20 HA3 0.00 0.07 0.48 -0.51 4.01 4.06 1ng1A1 ARG 21 H 0.00 0.02 0.17 -0.55 8.46 8.10 1ng1A1 ARG 21 HA 0.00 0.16 0.44 -0.75 4.34 4.19 1ng1A1 ARG 21 HB2 0.00 -0.09 0.09 -0.04 1.90 1.86 1ng1A1 ARG 21 HB3 0.00 0.16 0.04 -0.04 1.80 1.96 1ng1A1 ARG 21 HG2 0.00 0.23 -0.20 -0.04 1.67 1.66 1ng1A1 ARG 21 HG3 0.00 -0.14 0.05 -0.04 1.67 1.54 1ng1A1 ARG 21 HD2 0.00 -0.09 0.03 -0.04 3.22 3.12 1ng1A1 ARG 21 HD3 0.00 0.08 0.06 -0.04 3.22 3.32 1ng1A1 ILE 22 H 0.00 0.16 0.21 -0.55 8.25 8.08 1ng1A1 ILE 22 HA 0.00 0.22 0.91 -0.75 4.18 4.55 1ng1A1 ILE 22 HB 0.01 -0.10 0.06 -0.04 1.89 1.82 1ng1A1 ILE 22 HG12 0.01 0.04 0.05 -0.04 1.49 1.55 1ng1A1 ILE 22 HG13 0.01 -0.02 0.09 -0.04 1.21 1.25 1ng1A1 ILE 22 HG23 0.01 0.05 -0.07 -0.04 0.93 0.87 1ng1A1 ILE 22 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 1ng1A1 THR 23 H 0.00 0.12 0.20 -0.55 8.28 8.05 1ng1A1 THR 23 HA 0.00 0.26 0.71 -0.75 4.39 4.61 1ng1A1 THR 23 HB 0.00 -0.04 0.19 -0.04 4.32 4.43 1ng1A1 THR 23 HG23 0.00 0.07 0.03 -0.04 1.22 1.28 1ng1A1 GLU 24 H 0.00 0.25 0.20 -0.55 8.60 8.50 1ng1A1 GLU 24 HA 0.01 0.12 0.47 -0.75 4.29 4.14 1ng1A1 GLU 24 HB2 0.01 0.04 0.11 -0.04 2.09 2.20 1ng1A1 GLU 24 HB3 0.01 0.07 0.14 -0.04 1.99 2.16 1ng1A1 GLU 24 HG2 0.00 -0.04 0.11 -0.04 2.34 2.38 1ng1A1 GLU 24 HG3 0.00 0.01 -0.14 -0.04 2.34 2.17 1ng1A1 GLU 25 H 0.00 0.09 -0.20 -0.55 8.60 7.95 1ng1A1 GLU 25 HA 0.00 0.11 0.45 -0.75 4.29 4.10 1ng1A1 GLU 25 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 1ng1A1 GLU 25 HB3 0.00 0.08 -0.01 -0.04 1.99 2.03 1ng1A1 GLU 25 HG2 0.00 0.00 0.02 -0.04 2.34 2.32 1ng1A1 GLU 25 HG3 0.00 0.00 0.02 -0.04 2.34 2.32 1ng1A1 ASP 26 H 0.01 0.08 -0.40 -0.55 8.40 7.54 1ng1A1 ASP 26 HA 0.01 0.10 0.41 -0.75 4.63 4.39 1ng1A1 ASP 26 HB2 0.01 0.26 0.21 -0.04 2.71 3.15 1ng1A1 ASP 26 HB3 0.01 0.10 -0.04 -0.04 2.70 2.73 1ng1A1 LEU 27 H 0.01 0.34 -0.14 -0.55 8.37 8.03 1ng1A1 LEU 27 HA 0.01 0.08 0.37 -0.75 4.35 4.06 1ng1A1 LEU 27 HB2 0.01 0.03 0.03 -0.04 1.64 1.67 1ng1A1 LEU 27 HB3 0.01 0.06 0.17 -0.04 1.64 1.84 1ng1A1 LEU 27 HG 0.02 -0.02 -0.23 -0.04 1.64 1.37 1ng1A1 LEU 27 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 1ng1A1 LEU 27 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1ng1A1 LYS 28 H 0.01 0.69 -0.10 -0.55 8.42 8.47 1ng1A1 LYS 28 HA 0.01 -0.00 0.37 -0.75 4.32 3.94 1ng1A1 LYS 28 HB2 0.01 0.06 0.18 -0.04 1.87 2.07 1ng1A1 LYS 28 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.70 1ng1A1 LYS 28 HG2 0.01 -0.02 0.03 -0.04 1.46 1.43 1ng1A1 LYS 28 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 1ng1A1 LYS 28 HD2 0.01 -0.04 -0.14 -0.04 1.69 1.47 1ng1A1 LYS 28 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.63 1ng1A1 LYS 28 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 1ng1A1 LYS 28 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1ng1A1 ALA 29 H 0.01 0.45 -0.36 -0.55 8.40 7.95 1ng1A1 ALA 29 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 1ng1A1 ALA 29 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 1ng1A1 THR 30 H 0.01 0.43 -0.17 -0.55 8.28 8.00 1ng1A1 THR 30 HA 0.01 0.06 0.49 -0.75 4.39 4.19 1ng1A1 THR 30 HB 0.02 0.08 0.16 -0.04 4.32 4.54 1ng1A1 THR 30 HG23 0.03 -0.04 -0.28 -0.04 1.22 0.89 1ng1A1 LEU 31 H 0.02 0.58 -0.11 -0.55 8.37 8.31 1ng1A1 LEU 31 HA 0.03 0.02 0.41 -0.75 4.35 4.06 1ng1A1 LEU 31 HB2 0.02 0.10 0.15 -0.04 1.64 1.87 1ng1A1 LEU 31 HB3 0.03 -0.06 0.00 -0.04 1.64 1.57 1ng1A1 LEU 31 HG 0.03 0.19 -0.02 -0.04 1.64 1.79 1ng1A1 LEU 31 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 1ng1A1 LEU 31 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 1ng1A1 ARG 32 H 0.01 0.60 -0.18 -0.55 8.46 8.33 1ng1A1 ARG 32 HA -0.00 -0.00 0.47 -0.75 4.34 4.05 1ng1A1 ARG 32 HB2 0.00 0.16 0.16 -0.04 1.90 2.18 1ng1A1 ARG 32 HB3 -0.00 -0.06 0.03 -0.04 1.80 1.72 1ng1A1 ARG 32 HG2 0.00 -0.08 0.02 -0.04 1.67 1.57 1ng1A1 ARG 32 HG3 0.00 0.32 0.06 -0.04 1.67 2.01 1ng1A1 ARG 32 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1ng1A1 ARG 32 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 1ng1A1 GLU 33 H 0.00 0.47 -0.20 -0.55 8.60 8.32 1ng1A1 GLU 33 HA -0.01 -0.00 0.43 -0.75 4.29 3.96 1ng1A1 GLU 33 HB2 0.00 0.16 0.22 -0.04 2.09 2.43 1ng1A1 GLU 33 HB3 -0.00 -0.02 -0.00 -0.04 1.99 1.92 1ng1A1 GLU 33 HG2 -0.00 -0.08 0.04 -0.04 2.34 2.26 1ng1A1 GLU 33 HG3 0.00 0.15 0.07 -0.04 2.34 2.51 1ng1A1 ILE 34 H -0.00 0.54 -0.19 -0.55 8.25 8.04 1ng1A1 ILE 34 HA -0.04 0.04 0.41 -0.75 4.18 3.84 1ng1A1 ILE 34 HB 0.02 0.12 0.18 -0.04 1.89 2.16 1ng1A1 ILE 34 HG12 0.03 -0.02 0.04 -0.04 1.49 1.50 1ng1A1 ILE 34 HG13 0.02 0.14 0.06 -0.04 1.21 1.39 1ng1A1 ILE 34 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 1ng1A1 ILE 34 HD13 0.08 -0.03 -0.10 -0.04 0.88 0.79 1ng1A1 ARG 35 H -0.03 0.54 -0.17 -0.55 8.46 8.26 1ng1A1 ARG 35 HA -0.09 -0.01 0.40 -0.75 4.34 3.88 1ng1A1 ARG 35 HB2 -0.02 0.06 0.14 -0.04 1.90 2.04 1ng1A1 ARG 35 HB3 -0.02 0.16 0.18 -0.04 1.80 2.08 1ng1A1 ARG 35 HG2 -0.04 -0.04 -0.18 -0.04 1.67 1.37 1ng1A1 ARG 35 HG3 -0.03 -0.04 -0.01 -0.04 1.67 1.56 1ng1A1 ARG 35 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.18 1ng1A1 ARG 35 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.08 1ng1A1 ARG 36 H -0.04 0.60 -0.17 -0.55 8.46 8.30 1ng1A1 ARG 36 HA -0.04 -0.03 0.43 -0.75 4.34 3.94 1ng1A1 ARG 36 HB2 -0.02 0.02 0.12 -0.04 1.90 1.97 1ng1A1 ARG 36 HB3 -0.03 0.17 0.15 -0.04 1.80 2.06 1ng1A1 ARG 36 HG2 -0.02 -0.00 -0.01 -0.04 1.67 1.59 1ng1A1 ARG 36 HG3 -0.02 -0.01 -0.18 -0.04 1.67 1.42 1ng1A1 ARG 36 HD2 -0.03 -0.06 0.10 -0.04 3.22 3.19 1ng1A1 ARG 36 HD3 -0.02 0.00 0.02 -0.04 3.22 3.18 1ng1A1 ALA 37 H -0.06 0.54 -0.29 -0.55 8.40 8.04 1ng1A1 ALA 37 HA -0.05 -0.02 0.39 -0.75 4.34 3.91 1ng1A1 ALA 37 HB3 -0.07 0.06 0.09 -0.04 1.41 1.46 1ng1A1 LEU 38 H -0.15 0.55 -0.12 -0.55 8.37 8.11 1ng1A1 LEU 38 HA -0.17 0.04 0.42 -0.75 4.35 3.89 1ng1A1 LEU 38 HB2 -0.18 0.12 0.15 -0.04 1.64 1.68 1ng1A1 LEU 38 HB3 -0.21 -0.10 -0.02 -0.04 1.64 1.27 1ng1A1 LEU 38 HG -0.41 0.22 0.04 -0.04 1.64 1.45 1ng1A1 LEU 38 HD13 -0.69 -0.02 -0.01 -0.04 0.93 0.16 1ng1A1 LEU 38 HD23 -0.59 -0.01 -0.06 -0.04 0.89 0.19 1ng1A1 MET 39 H -0.08 0.62 -0.06 -0.55 8.47 8.41 1ng1A1 MET 39 HA -0.06 0.01 0.42 -0.75 4.52 4.13 1ng1A1 MET 39 HB2 -0.05 0.11 0.13 -0.04 2.15 2.30 1ng1A1 MET 39 HB3 -0.04 -0.06 0.05 -0.04 2.03 1.93 1ng1A1 MET 39 HG2 -0.06 0.38 0.07 -0.04 2.63 2.98 1ng1A1 MET 39 HG3 -0.04 -0.06 -0.01 -0.04 2.56 2.42 1ng1A1 MET 39 HE3 -0.04 -0.02 0.01 -0.04 2.10 2.01 1ng1A1 ASP 40 H -0.06 0.58 -0.29 -0.55 8.40 8.08 1ng1A1 ASP 40 HA -0.03 0.02 0.50 -0.75 4.63 4.36 1ng1A1 ASP 40 HB2 -0.04 0.17 0.12 -0.04 2.71 2.92 1ng1A1 ASP 40 HB3 -0.03 -0.09 0.06 -0.04 2.70 2.60 1ng1A1 ALA 41 H -0.08 0.39 -0.39 -0.55 8.40 7.77 1ng1A1 ALA 41 HA -0.06 0.01 0.65 -0.75 4.34 4.19 1ng1A1 ALA 41 HB3 -0.11 0.04 0.07 -0.04 1.41 1.37 1ng1A1 ASP 42 H -0.06 0.39 -0.60 -0.55 8.40 7.58 1ng1A1 ASP 42 HA -0.05 0.14 0.27 -0.75 4.63 4.24 1ng1A1 ASP 42 HB2 -0.04 0.08 -0.19 -0.04 2.71 2.51 1ng1A1 ASP 42 HB3 -0.06 -0.02 0.24 -0.04 2.70 2.82 1ng1A1 VAL 43 H -0.08 0.47 -0.08 -0.55 8.24 7.99 1ng1A1 VAL 43 HA -0.07 0.09 0.66 -0.75 4.13 4.05 1ng1A1 VAL 43 HB -0.11 0.03 -0.09 -0.04 2.12 1.91 1ng1A1 VAL 43 HG13 -0.07 0.03 -0.22 -0.04 0.97 0.68 1ng1A1 VAL 43 HG23 -0.13 0.01 -0.17 -0.04 0.95 0.62 1ng1A1 ASN 44 H -0.05 0.15 0.12 -0.55 8.53 8.21 1ng1A1 ASN 44 HA -0.05 0.04 0.36 -0.75 4.76 4.36 1ng1A1 ASN 44 HB2 -0.02 0.10 0.17 -0.04 2.88 3.08 1ng1A1 ASN 44 HB3 -0.09 0.02 0.14 -0.04 2.79 2.82 1ng1A1 ASN 44 HD21 0.01 0.05 0.03 -0.04 7.03 7.07 1ng1A1 ASN 44 HD22 0.02 0.07 0.06 -0.04 7.74 7.85 1ng1A1 LEU 45 H -0.06 0.15 0.18 -0.55 8.37 8.10 1ng1A1 LEU 45 HA -0.06 0.16 0.39 -0.75 4.35 4.09 1ng1A1 LEU 45 HB2 -0.04 0.05 0.17 -0.04 1.64 1.78 1ng1A1 LEU 45 HB3 -0.05 -0.05 0.14 -0.04 1.64 1.64 1ng1A1 LEU 45 HG -0.03 -0.01 -0.13 -0.04 1.64 1.42 1ng1A1 LEU 45 HD13 -0.03 0.01 0.03 -0.04 0.93 0.91 1ng1A1 LEU 45 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 1ng1A1 GLU 46 H -0.15 0.12 -0.05 -0.55 8.60 7.97 1ng1A1 GLU 46 HA -0.08 0.08 0.41 -0.75 4.29 3.94 1ng1A1 GLU 46 HB2 -0.12 0.02 0.08 -0.04 2.09 2.04 1ng1A1 GLU 46 HB3 -0.60 -0.01 0.02 -0.04 1.99 1.36 1ng1A1 GLU 46 HG2 0.04 0.07 -0.04 -0.04 2.34 2.37 1ng1A1 GLU 46 HG3 -0.11 0.02 -0.17 -0.04 2.34 2.03 1ng1A1 VAL 47 H -0.25 0.03 -0.38 -0.55 8.24 7.10 1ng1A1 VAL 47 HA -0.06 0.09 0.39 -0.75 4.13 3.80 1ng1A1 VAL 47 HB -0.08 0.06 0.02 -0.04 2.12 2.09 1ng1A1 VAL 47 HG13 0.05 0.05 -0.13 -0.04 0.97 0.90 1ng1A1 VAL 47 HG23 -0.13 -0.01 0.07 -0.04 0.95 0.85 1ng1A1 ALA 48 H -0.06 0.58 -0.22 -0.55 8.40 8.15 1ng1A1 ALA 48 HA -0.04 0.02 0.37 -0.75 4.34 3.93 1ng1A1 ALA 48 HB3 -0.07 0.03 0.01 -0.04 1.41 1.33 1ng1A1 ARG 49 H -0.03 0.57 -0.08 -0.55 8.46 8.38 1ng1A1 ARG 49 HA 0.01 0.01 0.40 -0.75 4.34 4.00 1ng1A1 ARG 49 HB2 -0.01 0.05 0.13 -0.04 1.90 2.03 1ng1A1 ARG 49 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.74 1ng1A1 ARG 49 HG2 -0.03 0.45 0.07 -0.04 1.67 2.12 1ng1A1 ARG 49 HG3 -0.02 -0.07 -0.04 -0.04 1.67 1.50 1ng1A1 ARG 49 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1ng1A1 ARG 49 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.17 1ng1A1 ASP 50 H 0.01 0.63 -0.09 -0.55 8.40 8.40 1ng1A1 ASP 50 HA 0.02 -0.02 0.40 -0.75 4.63 4.28 1ng1A1 ASP 50 HB2 0.02 0.12 0.17 -0.04 2.71 2.98 1ng1A1 ASP 50 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.64 1ng1A1 PHE 51 H 0.17 0.61 -0.21 -0.55 8.34 8.36 1ng1A1 PHE 51 HA -0.01 0.00 0.37 -0.75 4.62 4.22 1ng1A1 PHE 51 HB2 -0.03 0.20 0.14 -0.04 3.15 3.42 1ng1A1 PHE 51 HB3 -0.02 0.05 0.19 -0.04 3.06 3.23 1ng1A1 PHE 51 HD2 -0.01 0.01 -0.30 -0.04 7.28 6.93 1ng1A1 PHE 51 HE2 -0.00 -0.01 -0.09 -0.04 7.38 7.24 1ng1A1 PHE 51 HZ 0.00 0.07 -0.03 -0.04 7.32 7.32 1ng1A1 VAL 52 H 0.22 0.55 -0.02 -0.55 8.24 8.43 1ng1A1 VAL 52 HA 0.22 -0.00 0.41 -0.75 4.13 4.00 1ng1A1 VAL 52 HB 0.06 0.09 0.11 -0.04 2.12 2.33 1ng1A1 VAL 52 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.91 1ng1A1 VAL 52 HG23 0.04 0.03 0.05 -0.04 0.95 1.02 1ng1A1 GLU 53 H 0.06 0.57 -0.25 -0.55 8.60 8.44 1ng1A1 GLU 53 HA 0.03 -0.04 0.40 -0.75 4.29 3.92 1ng1A1 GLU 53 HB2 0.02 0.17 0.14 -0.04 2.09 2.38 1ng1A1 GLU 53 HB3 0.02 0.10 0.14 -0.04 1.99 2.20 1ng1A1 GLU 53 HG2 0.01 -0.07 0.06 -0.04 2.34 2.30 1ng1A1 GLU 53 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.29 1ng1A1 ARG 54 H 0.00 0.66 -0.06 -0.55 8.46 8.51 1ng1A1 ARG 54 HA -0.01 -0.00 0.53 -0.75 4.34 4.11 1ng1A1 ARG 54 HB2 -0.05 -0.05 0.04 -0.04 1.90 1.79 1ng1A1 ARG 54 HB3 -0.03 -0.01 0.08 -0.04 1.80 1.79 1ng1A1 ARG 54 HG2 -0.08 0.29 0.15 -0.04 1.67 1.99 1ng1A1 ARG 54 HG3 -0.14 0.06 0.05 -0.04 1.67 1.59 1ng1A1 ARG 54 HD2 -0.09 -0.02 -0.04 -0.04 3.22 3.03 1ng1A1 ARG 54 HD3 -0.22 -0.04 0.01 -0.04 3.22 2.93 1ng1A1 VAL 55 H 0.00 0.49 -0.16 -0.55 8.24 8.02 1ng1A1 VAL 55 HA -0.02 0.04 0.33 -0.75 4.13 3.72 1ng1A1 VAL 55 HB 0.09 0.08 0.16 -0.04 2.12 2.41 1ng1A1 VAL 55 HG13 0.06 -0.02 -0.17 -0.04 0.97 0.80 1ng1A1 VAL 55 HG23 0.03 0.07 -0.08 -0.04 0.95 0.93 1ng1A1 ARG 56 H 0.03 0.61 -0.13 -0.55 8.46 8.42 1ng1A1 ARG 56 HA 0.02 -0.00 0.42 -0.75 4.34 4.02 1ng1A1 ARG 56 HB2 0.03 -0.01 0.09 -0.04 1.90 1.96 1ng1A1 ARG 56 HB3 0.02 0.17 0.20 -0.04 1.80 2.15 1ng1A1 ARG 56 HG2 0.01 0.01 -0.32 -0.04 1.67 1.33 1ng1A1 ARG 56 HG3 0.01 -0.08 -0.04 -0.04 1.67 1.53 1ng1A1 ARG 56 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.10 1ng1A1 ARG 56 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.17 1ng1A1 GLU 57 H 0.01 0.65 0.03 -0.55 8.60 8.74 1ng1A1 GLU 57 HA 0.01 -0.02 0.40 -0.75 4.29 3.93 1ng1A1 GLU 57 HB2 0.00 0.11 0.17 -0.04 2.09 2.33 1ng1A1 GLU 57 HB3 0.00 -0.03 0.00 -0.04 1.99 1.92 1ng1A1 GLU 57 HG2 0.01 0.12 0.10 -0.04 2.34 2.53 1ng1A1 GLU 57 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 1ng1A1 GLU 58 H -0.00 0.73 -0.22 -0.55 8.60 8.57 1ng1A1 GLU 58 HA -0.00 0.04 0.51 -0.75 4.29 4.09 1ng1A1 GLU 58 HB2 -0.02 0.03 0.12 -0.04 2.09 2.19 1ng1A1 GLU 58 HB3 -0.01 0.05 0.12 -0.04 1.99 2.11 1ng1A1 GLU 58 HG2 0.00 -0.03 -0.15 -0.04 2.34 2.12 1ng1A1 GLU 58 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 1ng1A1 ALA 59 H 0.01 0.55 -0.14 -0.55 8.40 8.26 1ng1A1 ALA 59 HA 0.01 0.04 0.37 -0.75 4.34 4.00 1ng1A1 ALA 59 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1ng1A1 LEU 60 H 0.01 0.65 -0.13 -0.55 8.37 8.35 1ng1A1 LEU 60 HA 0.01 -0.14 0.44 -0.75 4.35 3.90 1ng1A1 LEU 60 HB2 0.01 0.15 0.11 -0.04 1.64 1.86 1ng1A1 LEU 60 HB3 0.00 -0.04 0.03 -0.04 1.64 1.59 1ng1A1 LEU 60 HG 0.01 0.18 0.07 -0.04 1.64 1.86 1ng1A1 LEU 60 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1ng1A1 LEU 60 HD23 0.01 -0.05 0.01 -0.04 0.89 0.82 1ng1A1 GLY 61 H 0.00 0.40 -0.38 -0.55 8.43 7.91 1ng1A1 GLY 61 HA2 0.00 0.01 0.49 -0.51 4.01 4.00 1ng1A1 GLY 61 HA3 0.00 0.07 0.34 -0.51 4.01 3.91 1ng1A1 LYS 62 H 0.00 0.33 -0.56 -0.55 8.42 7.63 1ng1A1 LYS 62 HA 0.00 0.14 0.74 -0.75 4.32 4.45 1ng1A1 LYS 62 HB2 0.00 0.06 0.15 -0.04 1.87 2.04 1ng1A1 LYS 62 HB3 0.00 -0.09 0.18 -0.04 1.79 1.85 1ng1A1 LYS 62 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.38 1ng1A1 LYS 62 HG3 0.00 0.17 -0.06 -0.04 1.46 1.53 1ng1A1 LYS 62 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.59 1ng1A1 LYS 62 HD3 0.00 -0.05 0.00 -0.04 1.68 1.60 1ng1A1 LYS 62 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 1ng1A1 LYS 62 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.88 1ng1A1 GLN 63 H 0.00 0.36 -0.54 -0.55 8.47 7.74 1ng1A1 GLN 63 HA 0.00 0.05 0.33 -0.75 4.36 3.99 1ng1A1 GLN 63 HB2 0.00 0.13 -0.19 -0.04 2.15 2.06 1ng1A1 GLN 63 HB3 0.00 -0.12 0.17 -0.04 2.02 2.03 1ng1A1 GLN 63 HG2 0.00 -0.02 -0.03 -0.04 2.40 2.31 1ng1A1 GLN 63 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 1ng1A1 GLN 63 HE21 0.00 0.16 0.05 -0.04 6.97 7.14 1ng1A1 GLN 63 HE22 0.00 -0.06 0.01 -0.04 7.69 7.60 1ng1A1 VAL 64 H 0.01 0.42 -0.11 -0.55 8.24 8.00 1ng1A1 VAL 64 HA 0.01 0.07 0.37 -0.75 4.13 3.82 1ng1A1 VAL 64 HB 0.01 0.15 -0.02 -0.04 2.12 2.22 1ng1A1 VAL 64 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.74 1ng1A1 VAL 64 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 1ng1A1 LEU 65 H 0.01 0.09 -0.23 -0.55 8.37 7.68 1ng1A1 LEU 65 HA 0.01 0.16 0.50 -0.75 4.35 4.26 1ng1A1 LEU 65 HB2 0.00 -0.00 0.02 -0.04 1.64 1.62 1ng1A1 LEU 65 HB3 0.00 0.04 0.14 -0.04 1.64 1.78 1ng1A1 LEU 65 HG 0.01 -0.03 -0.00 -0.04 1.64 1.57 1ng1A1 LEU 65 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1ng1A1 LEU 65 HD23 0.01 0.01 -0.21 -0.04 0.89 0.66 1ng1A1 GLU 66 H 0.00 0.42 -0.44 -0.55 8.60 8.04 1ng1A1 GLU 66 HA 0.00 0.18 0.93 -0.75 4.29 4.64 1ng1A1 GLU 66 HB2 0.00 0.10 0.08 -0.04 2.09 2.23 1ng1A1 GLU 66 HB3 0.00 -0.03 0.08 -0.04 1.99 2.00 1ng1A1 GLU 66 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 1ng1A1 GLU 66 HG3 0.00 -0.09 -0.23 -0.04 2.34 1.99 1ng1A1 SER 67 H 0.00 0.18 -0.02 -0.55 8.46 8.08 1ng1A1 SER 67 HA 0.00 0.05 0.50 -0.75 4.49 4.29 1ng1A1 SER 67 HB2 0.00 0.16 0.06 -0.04 3.95 4.13 1ng1A1 SER 67 HB3 0.00 0.12 0.14 -0.04 3.93 4.15 1ng1A1 LEU 68 H 0.00 0.15 0.17 -0.55 8.37 8.15 1ng1A1 LEU 68 HA 0.00 0.16 0.61 -0.75 4.35 4.37 1ng1A1 LEU 68 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 1ng1A1 LEU 68 HB3 0.00 -0.01 0.15 -0.04 1.64 1.74 1ng1A1 LEU 68 HG 0.00 0.09 0.01 -0.04 1.64 1.69 1ng1A1 LEU 68 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.93 1ng1A1 LEU 68 HD23 0.00 0.00 0.03 -0.04 0.89 0.89 1ng1A1 THR 69 H 0.00 0.02 -0.33 -0.55 8.28 7.42 1ng1A1 THR 69 HA 0.00 0.18 0.69 -0.75 4.39 4.51 1ng1A1 THR 69 HB -0.00 -0.05 0.17 -0.04 4.32 4.40 1ng1A1 THR 69 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.02 1ng1A1 PRO 70 HA 0.01 0.02 0.47 -0.51 4.44 4.42 1ng1A1 PRO 70 HB2 0.01 -0.01 -0.00 -0.04 2.28 2.24 1ng1A1 PRO 70 HB3 0.01 0.24 0.18 -0.04 2.02 2.40 1ng1A1 PRO 70 HG2 0.01 0.29 0.10 -0.04 2.03 2.39 1ng1A1 PRO 70 HG3 0.01 0.08 0.07 -0.04 2.03 2.14 1ng1A1 PRO 70 HD2 0.00 0.15 -0.19 -0.04 3.68 3.61 1ng1A1 PRO 70 HD3 0.00 0.31 -0.37 -0.04 3.65 3.55 1ng1A1 ALA 71 H 0.01 0.24 -0.26 -0.55 8.40 7.84 1ng1A1 ALA 71 HA 0.02 0.10 0.40 -0.75 4.34 4.11 1ng1A1 ALA 71 HB3 0.01 0.02 -0.22 -0.04 1.41 1.18 1ng1A1 GLU 72 H 0.01 0.24 -0.31 -0.55 8.60 7.99 1ng1A1 GLU 72 HA 0.00 0.11 0.46 -0.75 4.29 4.11 1ng1A1 GLU 72 HB2 -0.00 0.18 0.13 -0.04 2.09 2.36 1ng1A1 GLU 72 HB3 -0.01 0.00 0.02 -0.04 1.99 1.97 1ng1A1 GLU 72 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.34 1ng1A1 GLU 72 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 1ng1A1 VAL 73 H 0.01 0.24 -0.17 -0.55 8.24 7.77 1ng1A1 VAL 73 HA 0.01 0.07 0.45 -0.75 4.13 3.90 1ng1A1 VAL 73 HB 0.01 0.12 0.21 -0.04 2.12 2.43 1ng1A1 VAL 73 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.87 1ng1A1 VAL 73 HG23 0.00 0.03 0.03 -0.04 0.95 0.97 1ng1A1 ILE 74 H 0.02 0.55 -0.06 -0.55 8.25 8.22 1ng1A1 ILE 74 HA 0.03 0.01 0.40 -0.75 4.18 3.87 1ng1A1 ILE 74 HB 0.03 0.11 0.14 -0.04 1.89 2.13 1ng1A1 ILE 74 HG12 0.02 0.13 0.07 -0.04 1.49 1.67 1ng1A1 ILE 74 HG13 0.02 -0.00 -0.01 -0.04 1.21 1.18 1ng1A1 ILE 74 HG23 0.05 -0.00 -0.15 -0.04 0.93 0.79 1ng1A1 ILE 74 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.81 1ng1A1 LEU 75 H 0.03 0.49 -0.29 -0.55 8.37 8.05 1ng1A1 LEU 75 HA 0.06 0.03 0.40 -0.75 4.35 4.09 1ng1A1 LEU 75 HB2 0.03 0.09 0.12 -0.04 1.64 1.84 1ng1A1 LEU 75 HB3 0.02 0.08 0.16 -0.04 1.64 1.85 1ng1A1 LEU 75 HG 0.03 -0.05 -0.21 -0.04 1.64 1.36 1ng1A1 LEU 75 HD13 0.06 0.01 0.02 -0.04 0.93 0.97 1ng1A1 LEU 75 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1ng1A1 ALA 76 H 0.02 0.49 -0.26 -0.55 8.40 8.10 1ng1A1 ALA 76 HA 0.04 0.02 0.43 -0.75 4.34 4.08 1ng1A1 ALA 76 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1ng1A1 THR 77 H 0.03 0.54 -0.06 -0.55 8.28 8.24 1ng1A1 THR 77 HA 0.01 0.03 0.47 -0.75 4.39 4.15 1ng1A1 THR 77 HB -0.01 -0.04 0.11 -0.04 4.32 4.34 1ng1A1 THR 77 HG23 0.01 0.07 -0.06 -0.04 1.22 1.21 1ng1A1 VAL 78 H 0.06 0.64 -0.23 -0.55 8.24 8.16 1ng1A1 VAL 78 HA -0.02 -0.01 0.50 -0.75 4.13 3.84 1ng1A1 VAL 78 HB 0.11 0.16 0.13 -0.04 2.12 2.47 1ng1A1 VAL 78 HG13 0.26 -0.02 -0.10 -0.04 0.97 1.06 1ng1A1 VAL 78 HG23 0.13 0.03 0.00 -0.04 0.95 1.07 1ng1A1 TYR 79 H 0.16 0.44 -0.30 -0.55 8.29 8.04 1ng1A1 TYR 79 HA 0.01 0.06 0.42 -0.75 4.56 4.29 1ng1A1 TYR 79 HB2 0.01 0.07 0.07 -0.04 3.06 3.16 1ng1A1 TYR 79 HB3 -0.01 0.19 0.20 -0.04 2.98 3.32 1ng1A1 TYR 79 HD2 -0.00 0.07 -0.20 -0.04 7.15 6.98 1ng1A1 TYR 79 HE2 -0.01 0.04 -0.03 -0.04 6.85 6.80 1ng1A1 GLU 80 H 0.06 0.44 -0.17 -0.55 8.60 8.39 1ng1A1 GLU 80 HA -0.19 0.03 0.45 -0.75 4.29 3.83 1ng1A1 GLU 80 HB2 -0.03 0.10 0.13 -0.04 2.09 2.25 1ng1A1 GLU 80 HB3 -0.05 -0.04 -0.01 -0.04 1.99 1.85 1ng1A1 GLU 80 HG2 0.17 0.17 0.05 -0.04 2.34 2.69 1ng1A1 GLU 80 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.32 1ng1A1 ALA 81 H -0.25 0.43 -0.30 -0.55 8.40 7.74 1ng1A1 ALA 81 HA -0.35 0.02 0.44 -0.75 4.34 3.69 1ng1A1 ALA 81 HB3 -1.00 0.02 0.11 -0.04 1.41 0.50 1ng1A1 LEU 82 H -0.31 0.53 -0.23 -0.55 8.37 7.82 1ng1A1 LEU 82 HA 0.13 -0.01 0.40 -0.75 4.35 4.12 1ng1A1 LEU 82 HB2 0.04 0.31 0.20 -0.04 1.64 2.15 1ng1A1 LEU 82 HB3 -0.11 0.05 0.08 -0.04 1.64 1.61 1ng1A1 LEU 82 HG 0.10 -0.05 -0.05 -0.04 1.64 1.59 1ng1A1 LEU 82 HD13 0.31 -0.02 -0.02 -0.04 0.93 1.16 1ng1A1 LEU 82 HD23 0.16 0.03 -0.03 -0.04 0.89 1.01 1ng1A1 LYS 83 H -0.33 0.61 -0.16 -0.55 8.42 7.98 1ng1A1 LYS 83 HA -0.16 0.02 0.29 -0.75 4.32 3.72 1ng1A1 LYS 83 HB2 -0.65 0.08 0.08 -0.04 1.87 1.34 1ng1A1 LYS 83 HB3 -0.28 0.10 0.14 -0.04 1.79 1.70 1ng1A1 LYS 83 HG2 -0.09 -0.07 -0.23 -0.04 1.46 1.04 1ng1A1 LYS 83 HG3 -0.12 -0.04 -0.06 -0.04 1.46 1.20 1ng1A1 LYS 83 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.53 1ng1A1 LYS 83 HD3 -0.07 0.02 -0.03 -0.04 1.68 1.55 1ng1A1 LYS 83 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 1ng1A1 LYS 83 HE3 0.01 0.07 -0.08 -0.04 2.99 2.95 1ng1A1 GLU 84 H -0.14 0.51 -0.29 -0.55 8.60 8.13 1ng1A1 GLU 84 HA -0.04 -0.01 0.41 -0.75 4.29 3.89 1ng1A1 GLU 84 HB2 -0.08 0.05 0.11 -0.04 2.09 2.13 1ng1A1 GLU 84 HB3 -0.10 0.12 0.14 -0.04 1.99 2.11 1ng1A1 GLU 84 HG2 -0.01 -0.01 -0.21 -0.04 2.34 2.07 1ng1A1 GLU 84 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1ng1A1 ALA 85 H -0.04 0.48 -0.11 -0.55 8.40 8.19 1ng1A1 ALA 85 HA 0.04 -0.04 0.40 -0.75 4.34 3.99 1ng1A1 ALA 85 HB3 0.11 0.04 0.14 -0.04 1.41 1.67 1ng1A1 LEU 86 H 0.04 0.40 -0.35 -0.55 8.37 7.92 1ng1A1 LEU 86 HA 0.17 0.13 0.57 -0.75 4.35 4.47 1ng1A1 LEU 86 HB2 0.06 0.05 0.05 -0.04 1.64 1.77 1ng1A1 LEU 86 HB3 0.23 -0.11 0.05 -0.04 1.64 1.77 1ng1A1 LEU 86 HG 0.12 0.09 -0.05 -0.04 1.64 1.76 1ng1A1 LEU 86 HD13 0.07 -0.02 -0.14 -0.04 0.93 0.79 1ng1A1 LEU 86 HD23 0.30 0.01 -0.18 -0.04 0.89 0.98 1ng1A1 GLY 87 H 0.04 0.35 -0.32 -0.55 8.43 7.96 1ng1A1 GLY 87 HA2 0.03 -0.00 0.22 -0.51 4.01 3.75 1ng1A1 GLY 87 HA3 0.09 0.18 0.95 -0.51 4.01 4.72 1ng1A1 GLY 88 H 0.01 0.60 0.12 -0.55 8.43 8.62 1ng1A1 GLY 88 HA2 -0.01 -0.05 0.23 -0.51 4.01 3.68 1ng1A1 GLY 88 HA3 0.01 0.02 0.41 -0.51 4.01 3.94 1ng1A1 GLU 89 H 0.03 0.20 0.26 -0.55 8.60 8.55 1ng1A1 GLU 89 HA 0.05 -0.02 0.70 -0.75 4.29 4.27 1ng1A1 GLU 89 HB2 0.03 0.02 0.15 -0.04 2.09 2.25 1ng1A1 GLU 89 HB3 0.05 0.13 0.03 -0.04 1.99 2.15 1ng1A1 GLU 89 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1ng1A1 GLU 89 HG3 0.03 -0.05 0.02 -0.04 2.34 2.29 1ng1A1 ALA 90 H 0.10 -0.01 0.19 -0.55 8.40 8.13 1ng1A1 ALA 90 HA 0.10 0.13 0.48 -0.75 4.34 4.30 1ng1A1 ALA 90 HB3 0.20 -0.02 0.14 -0.04 1.41 1.70 1ng1A1 ARG 91 H 0.06 0.33 0.30 -0.55 8.46 8.60 1ng1A1 ARG 91 HA 0.05 0.11 0.83 -0.75 4.34 4.58 1ng1A1 ARG 91 HB2 0.10 -0.03 0.05 -0.04 1.90 1.99 1ng1A1 ARG 91 HB3 0.17 -0.02 -0.01 -0.04 1.80 1.90 1ng1A1 ARG 91 HG2 0.06 -0.04 -0.01 -0.04 1.67 1.63 1ng1A1 ARG 91 HG3 0.06 0.19 -0.56 -0.04 1.67 1.32 1ng1A1 ARG 91 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 1ng1A1 ARG 91 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 1ng1A1 LEU 92 H -0.03 0.29 0.16 -0.55 8.37 8.25 1ng1A1 LEU 92 HA -0.41 0.13 0.78 -0.75 4.35 4.09 1ng1A1 LEU 92 HB2 -0.04 -0.06 -0.03 -0.04 1.64 1.47 1ng1A1 LEU 92 HB3 -0.06 0.12 -0.01 -0.04 1.64 1.64 1ng1A1 LEU 92 HG -0.18 -0.00 -0.25 -0.04 1.64 1.17 1ng1A1 LEU 92 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1ng1A1 LEU 92 HD23 -0.67 -0.00 0.17 -0.04 0.89 0.35 1ng1A1 PRO 93 HA -0.40 0.05 0.39 -0.51 4.44 3.97 1ng1A1 PRO 93 HB2 -0.08 0.03 -0.15 -0.04 2.28 2.04 1ng1A1 PRO 93 HB3 -0.61 0.03 -0.02 -0.04 2.02 1.38 1ng1A1 PRO 93 HG2 -0.51 0.02 -0.03 -0.04 2.03 1.46 1ng1A1 PRO 93 HG3 -1.33 -0.00 -0.02 -0.04 2.03 0.64 1ng1A1 PRO 93 HD2 -0.13 0.12 0.13 -0.04 3.68 3.75 1ng1A1 PRO 93 HD3 -1.08 0.11 0.17 -0.04 3.65 2.80 1ng1A1 VAL 94 H -0.06 0.14 0.14 -0.55 8.24 7.92 1ng1A1 VAL 94 HA 0.05 0.13 0.76 -0.75 4.13 4.31 1ng1A1 VAL 94 HB 0.02 -0.03 0.17 -0.04 2.12 2.24 1ng1A1 VAL 94 HG13 0.04 0.02 -0.04 -0.04 0.97 0.95 1ng1A1 VAL 94 HG23 0.00 0.00 0.04 -0.04 0.95 0.96 1ng1A1 LEU 95 H 0.12 0.17 0.06 -0.55 8.37 8.17 1ng1A1 LEU 95 HA 0.15 0.06 0.56 -0.75 4.35 4.38 1ng1A1 LEU 95 HB2 0.10 -0.01 0.05 -0.04 1.64 1.73 1ng1A1 LEU 95 HB3 0.02 0.16 -0.07 -0.04 1.64 1.71 1ng1A1 LEU 95 HG 0.10 -0.04 -0.11 -0.04 1.64 1.55 1ng1A1 LEU 95 HD13 0.31 -0.04 -0.24 -0.04 0.93 0.93 1ng1A1 LEU 95 HD23 -0.39 0.02 -0.10 -0.04 0.89 0.38 1ng1A1 LYS 96 H 0.06 0.15 0.02 -0.55 8.42 8.09 1ng1A1 LYS 96 HA 0.03 0.19 0.78 -0.75 4.32 4.56 1ng1A1 LYS 96 HB2 0.02 -0.23 0.22 -0.04 1.87 1.84 1ng1A1 LYS 96 HB3 0.03 0.05 0.01 -0.04 1.79 1.85 1ng1A1 LYS 96 HG2 0.07 -0.07 0.05 -0.04 1.46 1.46 1ng1A1 LYS 96 HG3 0.04 0.16 0.06 -0.04 1.46 1.67 1ng1A1 LYS 96 HD2 0.04 -0.03 0.00 -0.04 1.69 1.67 1ng1A1 LYS 96 HD3 0.06 0.02 0.05 -0.04 1.68 1.78 1ng1A1 LYS 96 HE2 0.02 -0.09 0.07 -0.04 2.99 2.95 1ng1A1 LYS 96 HE3 0.03 -0.02 0.05 -0.04 2.99 3.01 1ng1A1 ASP 97 H 0.01 0.09 0.14 -0.55 8.40 8.10 1ng1A1 ASP 97 HA -0.01 0.12 0.44 -0.75 4.63 4.43 1ng1A1 ASP 97 HB2 0.00 -0.06 0.17 -0.04 2.71 2.79 1ng1A1 ASP 97 HB3 -0.00 0.04 0.01 -0.04 2.70 2.71 1ng1A1 ARG 98 H 0.01 0.05 -0.04 -0.55 8.46 7.92 1ng1A1 ARG 98 HA -0.03 0.27 0.95 -0.75 4.34 4.77 1ng1A1 ARG 98 HB2 -0.00 0.00 -0.03 -0.04 1.90 1.83 1ng1A1 ARG 98 HB3 0.01 -0.05 0.11 -0.04 1.80 1.82 1ng1A1 ARG 98 HG2 -0.01 0.05 -0.05 -0.04 1.67 1.62 1ng1A1 ARG 98 HG3 0.00 -0.01 -0.05 -0.04 1.67 1.57 1ng1A1 ARG 98 HD2 0.02 -0.03 -0.15 -0.04 3.22 3.02 1ng1A1 ARG 98 HD3 0.02 -0.06 -0.70 -0.04 3.22 2.44 1ng1A1 ASN 99 H -0.07 0.45 0.11 -0.55 8.53 8.48 1ng1A1 ASN 99 HA 0.08 0.12 0.93 -0.75 4.76 5.14 1ng1A1 ASN 99 HB2 -0.38 0.01 0.19 -0.04 2.88 2.66 1ng1A1 ASN 99 HB3 -0.05 -0.07 -0.02 -0.04 2.79 2.61 1ng1A1 ASN 99 HD21 -0.05 0.47 -0.12 -0.04 7.03 7.29 1ng1A1 ASN 99 HD22 -0.15 0.44 -0.01 -0.04 7.74 7.98 1ng1A1 LEU 100 H 0.17 0.22 0.15 -0.55 8.37 8.36 1ng1A1 LEU 100 HA 0.03 0.22 1.05 -0.75 4.35 4.89 1ng1A1 LEU 100 HB2 0.06 0.02 -0.06 -0.04 1.64 1.63 1ng1A1 LEU 100 HB3 0.11 0.04 0.13 -0.04 1.64 1.87 1ng1A1 LEU 100 HG 0.14 -0.00 -0.01 -0.04 1.64 1.72 1ng1A1 LEU 100 HD13 0.10 0.05 -0.09 -0.04 0.93 0.95 1ng1A1 LEU 100 HD23 0.33 -0.00 -0.39 -0.04 0.89 0.79 1ng1A1 TRP 101 H 0.19 0.86 0.35 -0.55 7.97 8.82 1ng1A1 TRP 101 HA 0.08 0.22 1.15 -0.75 4.62 5.31 1ng1A1 TRP 101 HB2 0.05 -0.00 0.00 -0.04 3.23 3.24 1ng1A1 TRP 101 HB3 0.08 -0.02 -0.08 -0.04 3.23 3.18 1ng1A1 TRP 101 HD1 -0.00 -0.03 -0.80 -0.04 7.22 6.36 1ng1A1 TRP 101 HE1 -0.06 0.05 -0.16 -0.04 10.20 9.99 1ng1A1 TRP 101 HE3 0.04 -0.04 -0.17 -0.04 7.59 7.38 1ng1A1 TRP 101 HZ2 -0.16 0.04 -0.20 -0.04 7.44 7.08 1ng1A1 TRP 101 HZ3 0.16 -0.01 -0.13 -0.04 7.13 7.11 1ng1A1 TRP 101 HH2 -0.04 0.05 -0.12 -0.04 7.19 7.04 1ng1A1 PHE 102 H 0.35 0.54 0.33 -0.55 8.34 9.01 1ng1A1 PHE 102 HA 0.10 0.18 0.95 -0.75 4.62 5.10 1ng1A1 PHE 102 HB2 0.06 0.08 0.23 -0.04 3.15 3.49 1ng1A1 PHE 102 HB3 0.06 -0.06 -0.10 -0.04 3.06 2.92 1ng1A1 PHE 102 HD2 0.08 -0.03 -0.33 -0.04 7.28 6.96 1ng1A1 PHE 102 HE2 0.05 0.02 -0.15 -0.04 7.38 7.26 1ng1A1 PHE 102 HZ 0.04 0.07 -0.30 -0.04 7.32 7.08 1ng1A1 LEU 103 H 0.05 0.66 0.32 -0.55 8.37 8.85 1ng1A1 LEU 103 HA 0.08 0.24 0.94 -0.75 4.35 4.86 1ng1A1 LEU 103 HB2 0.03 0.00 0.16 -0.04 1.64 1.79 1ng1A1 LEU 103 HB3 0.02 -0.09 0.00 -0.04 1.64 1.54 1ng1A1 LEU 103 HG 0.13 0.05 -0.15 -0.04 1.64 1.63 1ng1A1 LEU 103 HD13 0.14 -0.01 -0.36 -0.04 0.93 0.66 1ng1A1 LEU 103 HD23 0.05 0.00 -0.18 -0.04 0.89 0.72 1ng1A1 VAL 104 H -0.03 0.78 0.26 -0.55 8.24 8.70 1ng1A1 VAL 104 HA -0.02 0.20 0.98 -0.75 4.13 4.54 1ng1A1 VAL 104 HB 0.03 -0.06 0.03 -0.04 2.12 2.07 1ng1A1 VAL 104 HG13 0.18 0.01 -0.29 -0.04 0.97 0.83 1ng1A1 VAL 104 HG23 -0.22 0.02 -0.28 -0.04 0.95 0.43 1ng1A1 GLY 105 H -0.09 0.26 0.15 -0.55 8.43 8.21 1ng1A1 GLY 105 HA2 -0.59 0.01 0.33 -0.51 4.01 3.25 1ng1A1 GLY 105 HA3 -0.20 0.21 0.72 -0.51 4.01 4.23 1ng1A1 LEU 106 H 0.00 0.14 0.13 -0.55 8.37 8.10 1ng1A1 LEU 106 HA 0.11 0.08 0.45 -0.75 4.35 4.23 1ng1A1 LEU 106 HB2 0.04 -0.03 0.04 -0.04 1.64 1.65 1ng1A1 LEU 106 HB3 0.05 0.13 0.08 -0.04 1.64 1.87 1ng1A1 LEU 106 HG 0.17 -0.07 0.04 -0.04 1.64 1.73 1ng1A1 LEU 106 HD13 0.06 0.05 0.04 -0.04 0.93 1.04 1ng1A1 LEU 106 HD23 0.13 -0.02 -0.26 -0.04 0.89 0.69 1ng1A1 GLN 107 H 0.04 0.49 -0.16 -0.55 8.47 8.30 1ng1A1 GLN 107 HA 0.02 0.01 0.37 -0.75 4.36 4.00 1ng1A1 GLN 107 HB2 0.02 0.02 -0.32 -0.04 2.15 1.83 1ng1A1 GLN 107 HB3 0.02 -0.01 -0.16 -0.04 2.02 1.83 1ng1A1 GLN 107 HG2 0.01 -0.02 -0.05 -0.04 2.40 2.30 1ng1A1 GLN 107 HG3 0.01 0.01 0.05 -0.04 2.39 2.43 1ng1A1 GLN 107 HE21 0.01 -0.03 0.08 -0.04 6.97 6.99 1ng1A1 GLN 107 HE22 0.01 0.25 0.17 -0.04 7.69 8.08 1ng1A1 GLY 108 H 0.01 0.08 0.13 -0.55 8.43 8.11 1ng1A1 GLY 108 HA2 0.01 0.01 0.32 -0.51 4.01 3.83 1ng1A1 GLY 108 HA3 0.01 0.20 0.46 -0.51 4.01 4.16 1ng1A1 SER 109 H 0.00 0.37 -0.46 -0.55 8.46 7.83 1ng1A1 SER 109 HA -0.00 0.08 0.41 -0.75 4.49 4.22 1ng1A1 SER 109 HB2 -0.03 -0.01 -0.10 -0.04 3.95 3.77 1ng1A1 SER 109 HB3 -0.01 0.02 -0.04 -0.04 3.93 3.86 1ng1A1 GLY 110 H -0.00 -0.09 -0.24 -0.55 8.43 7.55 1ng1A1 GLY 110 HA2 0.00 0.01 0.13 -0.51 4.01 3.64 1ng1A1 GLY 110 HA3 0.00 0.27 0.76 -0.51 4.01 4.53 1ng1A1 LYS 111 H -0.01 0.03 -0.04 -0.55 8.42 7.85 1ng1A1 LYS 111 HA -0.00 0.16 0.23 -0.75 4.32 3.95 1ng1A1 LYS 111 HB2 -0.01 -0.10 0.03 -0.04 1.87 1.75 1ng1A1 LYS 111 HB3 -0.01 0.13 -0.11 -0.04 1.79 1.76 1ng1A1 LYS 111 HG2 -0.03 0.05 -0.28 -0.04 1.46 1.16 1ng1A1 LYS 111 HG3 -0.02 -0.08 -0.16 -0.04 1.46 1.17 1ng1A1 LYS 111 HD2 -0.02 0.17 -0.35 -0.04 1.69 1.45 1ng1A1 LYS 111 HD3 -0.04 -0.05 -0.44 -0.04 1.68 1.10 1ng1A1 LYS 111 HE2 -0.00 0.03 -0.10 -0.04 2.99 2.88 1ng1A1 LYS 111 HE3 0.02 0.12 -0.27 -0.04 2.99 2.81 1ng1A1 THR 112 H -0.00 0.04 -0.09 -0.55 8.28 7.68 1ng1A1 THR 112 HA -0.00 0.14 0.36 -0.75 4.39 4.13 1ng1A1 THR 112 HB 0.00 -0.05 0.01 -0.04 4.32 4.24 1ng1A1 THR 112 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.01 1ng1A1 THR 113 H 0.00 -0.00 -0.32 -0.55 8.28 7.41 1ng1A1 THR 113 HA 0.00 0.12 0.37 -0.75 4.39 4.12 1ng1A1 THR 113 HB 0.00 0.04 -0.02 -0.04 4.32 4.30 1ng1A1 THR 113 HG23 0.01 0.03 -0.10 -0.04 1.22 1.11 1ng1A1 THR 114 H 0.00 0.46 -0.25 -0.55 8.28 7.95 1ng1A1 THR 114 HA -0.01 0.06 0.32 -0.75 4.39 4.00 1ng1A1 THR 114 HB 0.01 0.08 0.02 -0.04 4.32 4.39 1ng1A1 THR 114 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.97 1ng1A1 ALA 115 H 0.01 0.44 -0.26 -0.55 8.40 8.05 1ng1A1 ALA 115 HA 0.04 0.03 0.29 -0.75 4.34 3.94 1ng1A1 ALA 115 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 1ng1A1 ALA 116 H 0.00 0.35 -0.24 -0.55 8.40 7.97 1ng1A1 ALA 116 HA 0.00 0.06 0.35 -0.75 4.34 3.99 1ng1A1 ALA 116 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 1ng1A1 LYS 117 H -0.00 0.43 -0.23 -0.55 8.42 8.06 1ng1A1 LYS 117 HA 0.00 0.23 0.45 -0.75 4.32 4.25 1ng1A1 LYS 117 HB2 -0.03 -0.00 0.10 -0.04 1.87 1.90 1ng1A1 LYS 117 HB3 -0.05 -0.05 -0.15 -0.04 1.79 1.50 1ng1A1 LYS 117 HG2 0.00 0.11 -0.19 -0.04 1.46 1.33 1ng1A1 LYS 117 HG3 -0.00 0.05 -0.06 -0.04 1.46 1.40 1ng1A1 LYS 117 HD2 -0.00 -0.14 -0.30 -0.04 1.69 1.20 1ng1A1 LYS 117 HD3 -0.01 -0.01 -0.27 -0.04 1.68 1.35 1ng1A1 LYS 117 HE2 0.01 -0.01 -0.19 -0.04 2.99 2.76 1ng1A1 LYS 117 HE3 0.01 -0.07 -0.23 -0.04 2.99 2.66 1ng1A1 LEU 118 H -0.02 0.59 -0.24 -0.55 8.37 8.14 1ng1A1 LEU 118 HA -0.07 0.01 0.38 -0.75 4.35 3.92 1ng1A1 LEU 118 HB2 0.04 0.14 0.06 -0.04 1.64 1.84 1ng1A1 LEU 118 HB3 0.13 -0.03 -0.10 -0.04 1.64 1.60 1ng1A1 LEU 118 HG -0.17 0.01 -0.07 -0.04 1.64 1.36 1ng1A1 LEU 118 HD13 0.17 -0.03 -0.19 -0.04 0.93 0.84 1ng1A1 LEU 118 HD23 -0.54 -0.01 -0.11 -0.04 0.89 0.19 1ng1A1 ALA 119 H 0.02 0.38 -0.30 -0.55 8.40 7.96 1ng1A1 ALA 119 HA 0.02 -0.00 0.33 -0.75 4.34 3.94 1ng1A1 ALA 119 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 1ng1A1 LEU 120 H 0.02 0.58 -0.10 -0.55 8.37 8.33 1ng1A1 LEU 120 HA 0.01 0.09 0.40 -0.75 4.35 4.09 1ng1A1 LEU 120 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 1ng1A1 LEU 120 HB3 0.03 0.14 0.13 -0.04 1.64 1.89 1ng1A1 LEU 120 HG 0.01 -0.01 -0.19 -0.04 1.64 1.41 1ng1A1 LEU 120 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.94 1ng1A1 LEU 120 HD23 0.01 -0.00 -0.16 -0.04 0.89 0.70 1ng1A1 TYR 121 H 0.10 0.49 -0.24 -0.55 8.29 8.09 1ng1A1 TYR 121 HA -0.09 0.02 0.39 -0.75 4.56 4.12 1ng1A1 TYR 121 HB2 -0.15 0.05 0.06 -0.04 3.06 2.98 1ng1A1 TYR 121 HB3 -0.25 0.02 0.14 -0.04 2.98 2.85 1ng1A1 TYR 121 HD2 -0.82 0.03 -0.11 -0.04 7.15 6.21 1ng1A1 TYR 121 HE2 -0.22 -0.01 -0.05 -0.04 6.85 6.53 1ng1A1 TYR 122 H 0.19 0.61 -0.08 -0.55 8.29 8.46 1ng1A1 TYR 122 HA -0.10 0.06 0.47 -0.75 4.56 4.24 1ng1A1 TYR 122 HB2 -0.05 0.13 0.03 -0.04 3.06 3.13 1ng1A1 TYR 122 HB3 -0.06 -0.06 -0.06 -0.04 2.98 2.76 1ng1A1 TYR 122 HD2 0.04 0.13 -0.03 -0.04 7.15 7.25 1ng1A1 TYR 122 HE2 0.30 -0.03 -0.08 -0.04 6.85 7.00 1ng1A1 LYS 123 H 0.03 0.42 -0.37 -0.55 8.42 7.95 1ng1A1 LYS 123 HA 0.00 0.22 0.48 -0.75 4.32 4.27 1ng1A1 LYS 123 HB2 0.00 0.14 0.15 -0.04 1.87 2.12 1ng1A1 LYS 123 HB3 -0.01 0.11 0.18 -0.04 1.79 2.03 1ng1A1 LYS 123 HG2 -0.02 -0.08 -0.11 -0.04 1.46 1.21 1ng1A1 LYS 123 HG3 -0.01 0.00 0.13 -0.04 1.46 1.54 1ng1A1 LYS 123 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.65 1ng1A1 LYS 123 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 1ng1A1 LYS 123 HE2 -0.01 0.12 0.08 -0.04 2.99 3.14 1ng1A1 LYS 123 HE3 -0.01 -0.12 0.02 -0.04 2.99 2.84 1ng1A1 GLY 124 H -0.08 0.39 -0.34 -0.55 8.43 7.86 1ng1A1 GLY 124 HA2 -0.04 0.10 0.68 -0.51 4.01 4.23 1ng1A1 GLY 124 HA3 -0.08 0.00 0.35 -0.51 4.01 3.77 1ng1A1 LYS 125 H -0.05 0.54 -0.54 -0.55 8.42 7.81 1ng1A1 LYS 125 HA -0.06 0.15 0.90 -0.75 4.32 4.57 1ng1A1 LYS 125 HB2 -0.04 0.04 0.12 -0.04 1.87 1.96 1ng1A1 LYS 125 HB3 0.01 -0.06 0.18 -0.04 1.79 1.88 1ng1A1 LYS 125 HG2 -0.18 -0.01 -0.02 -0.04 1.46 1.20 1ng1A1 LYS 125 HG3 -0.42 0.15 -0.16 -0.04 1.46 1.00 1ng1A1 LYS 125 HD2 -0.82 -0.03 -0.07 -0.04 1.69 0.74 1ng1A1 LYS 125 HD3 -0.42 -0.04 -0.07 -0.04 1.68 1.11 1ng1A1 LYS 125 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 1ng1A1 LYS 125 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.88 1ng1A1 GLY 126 H -0.01 0.21 -0.16 -0.55 8.43 7.92 1ng1A1 GLY 126 HA2 -0.00 -0.01 0.28 -0.51 4.01 3.77 1ng1A1 GLY 126 HA3 0.01 0.08 0.60 -0.51 4.01 4.18 1ng1A1 ARG 127 H 0.01 0.30 0.04 -0.55 8.46 8.26 1ng1A1 ARG 127 HA -0.02 0.17 0.92 -0.75 4.34 4.66 1ng1A1 ARG 127 HB2 0.05 0.12 -0.22 -0.04 1.90 1.80 1ng1A1 ARG 127 HB3 -0.07 -0.11 -0.17 -0.04 1.80 1.41 1ng1A1 ARG 127 HG2 0.07 0.06 -0.40 -0.04 1.67 1.35 1ng1A1 ARG 127 HG3 -0.02 -0.08 -0.15 -0.04 1.67 1.38 1ng1A1 ARG 127 HD2 -0.10 -0.03 -0.15 -0.04 3.22 2.89 1ng1A1 ARG 127 HD3 -0.03 0.12 -0.05 -0.04 3.22 3.22 1ng1A1 ARG 128 H -0.05 0.08 0.09 -0.55 8.46 8.03 1ng1A1 ARG 128 HA -0.03 0.25 0.92 -0.75 4.34 4.74 1ng1A1 ARG 128 HB2 -0.03 -0.05 0.38 -0.04 1.90 2.16 1ng1A1 ARG 128 HB3 -0.03 0.07 0.21 -0.04 1.80 2.00 1ng1A1 ARG 128 HG2 -0.02 0.01 0.07 -0.04 1.67 1.70 1ng1A1 ARG 128 HG3 -0.02 -0.06 -0.20 -0.04 1.67 1.35 1ng1A1 ARG 128 HD2 -0.01 -0.11 0.03 -0.04 3.22 3.09 1ng1A1 ARG 128 HD3 -0.02 0.02 0.13 -0.04 3.22 3.31 1ng1A1 PRO 129 HA -0.10 0.20 0.76 -0.51 4.44 4.78 1ng1A1 PRO 129 HB2 -0.05 -0.06 -0.07 -0.04 2.28 2.06 1ng1A1 PRO 129 HB3 -0.10 -0.01 0.03 -0.04 2.02 1.89 1ng1A1 PRO 129 HG2 -0.01 0.11 0.05 -0.04 2.03 2.15 1ng1A1 PRO 129 HG3 -0.01 -0.01 -0.09 -0.04 2.03 1.88 1ng1A1 PRO 129 HD2 -0.02 0.13 0.20 -0.04 3.68 3.95 1ng1A1 PRO 129 HD3 -0.02 0.40 -0.16 -0.04 3.65 3.82 1ng1A1 LEU 130 H -0.08 0.61 0.36 -0.55 8.37 8.71 1ng1A1 LEU 130 HA -0.03 0.23 0.81 -0.75 4.35 4.61 1ng1A1 LEU 130 HB2 -0.03 0.09 -0.11 -0.04 1.64 1.54 1ng1A1 LEU 130 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.53 1ng1A1 LEU 130 HG -0.02 -0.09 -0.42 -0.04 1.64 1.07 1ng1A1 LEU 130 HD13 -0.02 0.03 -0.14 -0.04 0.93 0.77 1ng1A1 LEU 130 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.70 1ng1A1 LEU 131 H -0.02 0.81 0.25 -0.55 8.37 8.86 1ng1A1 LEU 131 HA -0.02 0.15 0.86 -0.75 4.35 4.58 1ng1A1 LEU 131 HB2 -0.01 0.13 0.10 -0.04 1.64 1.81 1ng1A1 LEU 131 HB3 -0.01 -0.12 -0.04 -0.04 1.64 1.43 1ng1A1 LEU 131 HG -0.02 0.02 -0.17 -0.04 1.64 1.43 1ng1A1 LEU 131 HD13 -0.01 0.03 -0.11 -0.04 0.93 0.79 1ng1A1 LEU 131 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.65 1ng1A1 VAL 132 H -0.02 0.62 0.31 -0.55 8.24 8.60 1ng1A1 VAL 132 HA -0.02 0.34 1.02 -0.75 4.13 4.72 1ng1A1 VAL 132 HB -0.02 -0.09 0.04 -0.04 2.12 2.00 1ng1A1 VAL 132 HG13 -0.02 -0.00 -0.25 -0.04 0.97 0.65 1ng1A1 VAL 132 HG23 -0.01 0.03 -0.30 -0.04 0.95 0.63 1ng1A1 ALA 133 H -0.02 0.43 0.08 -0.55 8.40 8.34 1ng1A1 ALA 133 HA -0.03 0.07 0.73 -0.75 4.34 4.36 1ng1A1 ALA 133 HB3 -0.01 -0.02 0.16 -0.04 1.41 1.50 1ng1A1 ALA 134 H -0.06 0.64 0.22 -0.55 8.40 8.65 1ng1A1 ALA 134 HA -0.04 0.16 0.67 -0.75 4.34 4.38 1ng1A1 ALA 134 HB3 -0.11 0.02 -0.03 -0.04 1.41 1.25 1ng1A1 ASP 135 H -0.02 0.14 -0.33 -0.55 8.40 7.64 1ng1A1 ASP 135 HA -0.02 0.06 0.67 -0.75 4.63 4.59 1ng1A1 ASP 135 HB2 -0.01 0.08 0.04 -0.04 2.71 2.77 1ng1A1 ASP 135 HB3 -0.01 0.09 0.19 -0.04 2.70 2.93 1ng1A1 THR 136 H -0.01 0.29 0.15 -0.55 8.28 8.16 1ng1A1 THR 136 HA -0.01 0.24 0.29 -0.75 4.39 4.16 1ng1A1 THR 136 HB -0.00 -0.25 0.28 -0.04 4.32 4.30 1ng1A1 THR 136 HG23 -0.01 0.13 -0.06 -0.04 1.22 1.24 1ng1A1 GLN 137 H -0.00 -0.12 -0.52 -0.55 8.47 7.29 1ng1A1 GLN 137 HA -0.00 0.26 0.95 -0.75 4.36 4.81 1ng1A1 GLN 137 HB2 0.00 -0.07 -0.01 -0.04 2.15 2.03 1ng1A1 GLN 137 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 1ng1A1 GLN 137 HG2 0.00 0.16 -0.17 -0.04 2.40 2.35 1ng1A1 GLN 137 HG3 0.00 -0.06 -0.18 -0.04 2.39 2.11 1ng1A1 GLN 137 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1ng1A1 GLN 137 HE22 0.00 -0.06 -0.04 -0.04 7.69 7.56 1ng1A1 ARG 138 H -0.00 -0.00 -0.07 -0.55 8.46 7.83 1ng1A1 ARG 138 HA -0.00 0.33 1.05 -0.75 4.34 4.96 1ng1A1 ARG 138 HB2 -0.00 -0.05 0.22 -0.04 1.90 2.03 1ng1A1 ARG 138 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 1ng1A1 ARG 138 HG2 0.00 0.17 -0.28 -0.04 1.67 1.52 1ng1A1 ARG 138 HG3 0.00 -0.07 -0.06 -0.04 1.67 1.50 1ng1A1 ARG 138 HD2 0.00 0.06 -0.01 -0.04 3.22 3.23 1ng1A1 ARG 138 HD3 0.00 -0.01 0.03 -0.04 3.22 3.21 1ng1A1 PRO 139 HA -0.00 0.14 0.45 -0.51 4.44 4.52 1ng1A1 PRO 139 HB2 -0.00 0.06 -0.01 -0.04 2.28 2.29 1ng1A1 PRO 139 HB3 -0.00 0.09 0.08 -0.04 2.02 2.14 1ng1A1 PRO 139 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 1ng1A1 PRO 139 HG3 -0.00 0.12 0.07 -0.04 2.03 2.17 1ng1A1 PRO 139 HD2 -0.00 0.13 0.29 -0.04 3.68 4.06 1ng1A1 PRO 139 HD3 -0.00 0.24 -0.06 -0.04 3.65 3.79 1ng1A1 ALA 140 H -0.00 0.15 -0.15 -0.55 8.40 7.86 1ng1A1 ALA 140 HA -0.00 0.12 0.41 -0.75 4.34 4.12 1ng1A1 ALA 140 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1ng1A1 ALA 141 H -0.00 0.15 -0.29 -0.55 8.40 7.71 1ng1A1 ALA 141 HA -0.00 0.04 0.42 -0.75 4.34 4.05 1ng1A1 ALA 141 HB3 -0.00 0.05 0.12 -0.04 1.41 1.54 1ng1A1 ARG 142 H -0.01 0.31 -0.15 -0.55 8.46 8.07 1ng1A1 ARG 142 HA -0.01 -0.03 0.42 -0.75 4.34 3.97 1ng1A1 ARG 142 HB2 -0.01 0.15 0.15 -0.04 1.90 2.15 1ng1A1 ARG 142 HB3 -0.01 -0.00 0.06 -0.04 1.80 1.81 1ng1A1 ARG 142 HG2 -0.01 -0.18 0.00 -0.04 1.67 1.44 1ng1A1 ARG 142 HG3 -0.01 0.09 0.10 -0.04 1.67 1.81 1ng1A1 ARG 142 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.15 1ng1A1 ARG 142 HD3 -0.01 0.06 -0.11 -0.04 3.22 3.13 1ng1A1 GLU 143 H -0.00 0.48 -0.14 -0.55 8.60 8.39 1ng1A1 GLU 143 HA -0.00 0.04 0.40 -0.75 4.29 3.98 1ng1A1 GLU 143 HB2 -0.00 0.04 0.12 -0.04 2.09 2.20 1ng1A1 GLU 143 HB3 -0.00 0.12 0.16 -0.04 1.99 2.23 1ng1A1 GLU 143 HG2 -0.00 -0.00 -0.00 -0.04 2.34 2.29 1ng1A1 GLU 143 HG3 -0.00 -0.01 -0.18 -0.04 2.34 2.11 1ng1A1 GLN 144 H -0.00 0.40 -0.29 -0.55 8.47 8.03 1ng1A1 GLN 144 HA -0.00 0.02 0.38 -0.75 4.36 4.00 1ng1A1 GLN 144 HB2 -0.00 0.15 0.16 -0.04 2.15 2.42 1ng1A1 GLN 144 HB3 -0.00 -0.07 0.03 -0.04 2.02 1.94 1ng1A1 GLN 144 HG2 0.00 -0.03 0.06 -0.04 2.40 2.38 1ng1A1 GLN 144 HG3 -0.00 0.37 0.20 -0.04 2.39 2.92 1ng1A1 GLN 144 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.87 1ng1A1 GLN 144 HE22 0.00 0.04 -0.00 -0.04 7.69 7.69 1ng1A1 LEU 145 H -0.00 0.34 -0.17 -0.55 8.37 7.99 1ng1A1 LEU 145 HA -0.00 0.02 0.43 -0.75 4.35 4.04 1ng1A1 LEU 145 HB2 -0.01 -0.07 0.09 -0.04 1.64 1.61 1ng1A1 LEU 145 HB3 -0.01 0.13 0.07 -0.04 1.64 1.79 1ng1A1 LEU 145 HG -0.01 0.05 -0.19 -0.04 1.64 1.45 1ng1A1 LEU 145 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 1ng1A1 LEU 145 HD23 -0.01 -0.03 -0.17 -0.04 0.89 0.64 1ng1A1 ARG 146 H -0.00 0.37 -0.25 -0.55 8.46 8.03 1ng1A1 ARG 146 HA -0.01 0.04 0.39 -0.75 4.34 4.01 1ng1A1 ARG 146 HB2 -0.00 0.02 0.14 -0.04 1.90 2.01 1ng1A1 ARG 146 HB3 -0.00 0.06 0.16 -0.04 1.80 1.97 1ng1A1 ARG 146 HG2 -0.00 0.00 -0.00 -0.04 1.67 1.63 1ng1A1 ARG 146 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 1ng1A1 ARG 146 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 1ng1A1 ARG 146 HD3 -0.00 -0.05 -0.00 -0.04 3.22 3.13 1ng1A1 LEU 147 H -0.00 0.54 -0.05 -0.55 8.37 8.31 1ng1A1 LEU 147 HA -0.00 0.04 0.41 -0.75 4.35 4.05 1ng1A1 LEU 147 HB2 -0.00 0.09 0.14 -0.04 1.64 1.83 1ng1A1 LEU 147 HB3 -0.00 -0.03 0.03 -0.04 1.64 1.60 1ng1A1 LEU 147 HG -0.00 0.13 0.08 -0.04 1.64 1.81 1ng1A1 LEU 147 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1ng1A1 LEU 147 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1ng1A1 LEU 148 H -0.00 0.40 -0.17 -0.55 8.37 8.05 1ng1A1 LEU 148 HA -0.00 -0.00 0.42 -0.75 4.35 4.02 1ng1A1 LEU 148 HB2 -0.00 0.06 0.18 -0.04 1.64 1.83 1ng1A1 LEU 148 HB3 -0.00 -0.00 -0.04 -0.04 1.64 1.55 1ng1A1 LEU 148 HG 0.00 0.05 0.02 -0.04 1.64 1.66 1ng1A1 LEU 148 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 1ng1A1 LEU 148 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1ng1A1 GLY 149 H -0.00 0.64 -0.18 -0.55 8.43 8.34 1ng1A1 GLY 149 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.85 1ng1A1 GLY 149 HA3 -0.01 0.12 0.30 -0.51 4.01 3.92 1ng1A1 GLU 150 H -0.00 0.34 -0.33 -0.55 8.60 8.06 1ng1A1 GLU 150 HA -0.00 0.03 0.42 -0.75 4.29 3.99 1ng1A1 GLU 150 HB2 -0.00 0.02 0.14 -0.04 2.09 2.21 1ng1A1 GLU 150 HB3 -0.00 0.12 0.18 -0.04 1.99 2.24 1ng1A1 GLU 150 HG2 -0.00 -0.00 -0.11 -0.04 2.34 2.19 1ng1A1 GLU 150 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 1ng1A1 LYS 151 H -0.00 0.39 -0.02 -0.55 8.42 8.23 1ng1A1 LYS 151 HA -0.00 0.01 0.40 -0.75 4.32 3.97 1ng1A1 LYS 151 HB2 0.00 0.10 0.17 -0.04 1.87 2.10 1ng1A1 LYS 151 HB3 0.00 -0.06 0.04 -0.04 1.79 1.73 1ng1A1 LYS 151 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 1ng1A1 LYS 151 HG3 -0.00 0.19 0.09 -0.04 1.46 1.70 1ng1A1 LYS 151 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 1ng1A1 LYS 151 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1ng1A1 LYS 151 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1ng1A1 LYS 151 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1ng1A1 VAL 152 H -0.00 0.42 -0.25 -0.55 8.24 7.86 1ng1A1 VAL 152 HA -0.00 0.11 0.69 -0.75 4.13 4.17 1ng1A1 VAL 152 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 1ng1A1 VAL 152 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 1ng1A1 VAL 152 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 1ng1A1 GLY 153 H -0.00 0.27 -0.42 -0.55 8.43 7.74 1ng1A1 GLY 153 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.79 1ng1A1 GLY 153 HA3 -0.01 0.00 0.42 -0.51 4.01 3.91 1ng1A1 VAL 154 H -0.01 0.63 0.06 -0.55 8.24 8.37 1ng1A1 VAL 154 HA -0.01 0.27 0.89 -0.75 4.13 4.52 1ng1A1 VAL 154 HB -0.01 -0.14 -0.03 -0.04 2.12 1.90 1ng1A1 VAL 154 HG13 -0.02 0.06 -0.25 -0.04 0.97 0.72 1ng1A1 VAL 154 HG23 -0.01 0.04 -0.27 -0.04 0.95 0.67 1ng1A1 PRO 155 HA -0.01 -0.01 0.41 -0.51 4.44 4.32 1ng1A1 PRO 155 HB2 -0.01 -0.03 -0.06 -0.04 2.28 2.14 1ng1A1 PRO 155 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1ng1A1 PRO 155 HG2 -0.02 0.04 0.20 -0.04 2.03 2.20 1ng1A1 PRO 155 HG3 -0.02 0.08 0.07 -0.04 2.03 2.13 1ng1A1 PRO 155 HD2 -0.02 0.26 0.29 -0.04 3.68 4.17 1ng1A1 PRO 155 HD3 -0.01 0.15 0.12 -0.04 3.65 3.87 1ng1A1 VAL 156 H -0.01 0.16 0.15 -0.55 8.24 7.99 1ng1A1 VAL 156 HA -0.01 0.32 1.02 -0.75 4.13 4.71 1ng1A1 VAL 156 HB -0.01 -0.04 0.13 -0.04 2.12 2.16 1ng1A1 VAL 156 HG13 -0.01 -0.06 -0.39 -0.04 0.97 0.47 1ng1A1 VAL 156 HG23 -0.01 0.07 -0.10 -0.04 0.95 0.87 1ng1A1 LEU 157 H -0.01 0.84 0.29 -0.55 8.37 8.94 1ng1A1 LEU 157 HA -0.01 0.11 0.78 -0.75 4.35 4.48 1ng1A1 LEU 157 HB2 -0.01 0.04 -0.01 -0.04 1.64 1.62 1ng1A1 LEU 157 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.66 1ng1A1 LEU 157 HG -0.00 0.02 -0.06 -0.04 1.64 1.55 1ng1A1 LEU 157 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.72 1ng1A1 LEU 157 HD23 -0.00 -0.03 -0.47 -0.04 0.89 0.35 1ng1A1 GLU 158 H -0.01 0.21 0.12 -0.55 8.60 8.38 1ng1A1 GLU 158 HA -0.01 0.06 0.86 -0.75 4.29 4.45 1ng1A1 GLU 158 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.13 1ng1A1 GLU 158 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.99 1ng1A1 GLU 158 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.18 1ng1A1 GLU 158 HG3 -0.01 0.06 -0.19 -0.04 2.34 2.17 1ng1A1 VAL 159 H -0.01 0.45 0.19 -0.55 8.24 8.31 1ng1A1 VAL 159 HA -0.01 0.06 0.44 -0.75 4.13 3.87 1ng1A1 VAL 159 HB -0.01 -0.01 -0.03 -0.04 2.12 2.03 1ng1A1 VAL 159 HG13 -0.02 0.03 -0.11 -0.04 0.97 0.83 1ng1A1 VAL 159 HG23 -0.01 0.06 -0.33 -0.04 0.95 0.62 1ng1A1 MET 160 H -0.00 0.08 0.10 -0.55 8.47 8.11 1ng1A1 MET 160 HA -0.00 0.13 0.60 -0.75 4.52 4.49 1ng1A1 MET 160 HB2 -0.00 -0.02 -0.01 -0.04 2.15 2.07 1ng1A1 MET 160 HB3 -0.00 0.02 0.06 -0.04 2.03 2.07 1ng1A1 MET 160 HG2 -0.00 0.07 -0.06 -0.04 2.63 2.60 1ng1A1 MET 160 HG3 -0.00 -0.03 0.04 -0.04 2.56 2.53 1ng1A1 MET 160 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.04 1ng1A1 ASP 161 H -0.00 0.11 0.10 -0.55 8.40 8.06 1ng1A1 ASP 161 HA -0.00 0.09 0.35 -0.75 4.63 4.31 1ng1A1 ASP 161 HB2 -0.00 -0.02 0.14 -0.04 2.71 2.78 1ng1A1 ASP 161 HB3 -0.00 0.06 0.01 -0.04 2.70 2.73 1ng1A1 GLY 162 H -0.00 0.50 0.38 -0.55 8.43 8.76 1ng1A1 GLY 162 HA2 0.00 -0.03 0.36 -0.51 4.01 3.83 1ng1A1 GLY 162 HA3 0.00 0.04 0.44 -0.51 4.01 3.98 1ng1A1 GLU 163 H 0.00 0.51 -0.26 -0.55 8.60 8.31 1ng1A1 GLU 163 HA 0.00 0.00 0.34 -0.75 4.29 3.88 1ng1A1 GLU 163 HB2 0.00 0.03 0.08 -0.04 2.09 2.16 1ng1A1 GLU 163 HB3 0.00 -0.04 0.00 -0.04 1.99 1.92 1ng1A1 GLU 163 HG2 0.01 0.06 -0.13 -0.04 2.34 2.24 1ng1A1 GLU 163 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1ng1A1 SER 164 H 0.01 0.07 0.21 -0.55 8.46 8.20 1ng1A1 SER 164 HA 0.01 0.24 0.59 -0.75 4.49 4.58 1ng1A1 SER 164 HB2 0.01 0.06 0.16 -0.04 3.95 4.14 1ng1A1 SER 164 HB3 0.01 0.13 0.18 -0.04 3.93 4.20 1ng1A1 PRO 165 HA 0.03 0.08 0.39 -0.51 4.44 4.43 1ng1A1 PRO 165 HB2 0.05 0.11 -0.02 -0.04 2.28 2.38 1ng1A1 PRO 165 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 1ng1A1 PRO 165 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 1ng1A1 PRO 165 HG3 0.03 0.09 0.02 -0.04 2.03 2.13 1ng1A1 PRO 165 HD2 0.02 0.08 0.26 -0.04 3.68 4.00 1ng1A1 PRO 165 HD3 0.02 0.20 0.20 -0.04 3.65 4.03 1ng1A1 GLU 166 H 0.02 0.07 -0.38 -0.55 8.60 7.77 1ng1A1 GLU 166 HA 0.02 0.19 0.46 -0.75 4.29 4.20 1ng1A1 GLU 166 HB2 0.01 -0.07 0.06 -0.04 2.09 2.05 1ng1A1 GLU 166 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 1ng1A1 GLU 166 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1ng1A1 GLU 166 HG3 0.02 0.09 -0.00 -0.04 2.34 2.40 1ng1A1 SER 167 H 0.01 0.11 -0.13 -0.55 8.46 7.91 1ng1A1 SER 167 HA 0.01 0.09 0.43 -0.75 4.49 4.26 1ng1A1 SER 167 HB2 0.01 -0.00 0.11 -0.04 3.95 4.03 1ng1A1 SER 167 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 1ng1A1 ILE 168 H 0.02 0.48 -0.24 -0.55 8.25 7.95 1ng1A1 ILE 168 HA 0.01 0.02 0.34 -0.75 4.18 3.79 1ng1A1 ILE 168 HB 0.02 0.09 0.05 -0.04 1.89 2.01 1ng1A1 ILE 168 HG12 0.00 -0.05 -0.09 -0.04 1.49 1.31 1ng1A1 ILE 168 HG13 0.01 -0.04 -0.17 -0.04 1.21 0.97 1ng1A1 ILE 168 HG23 0.01 0.00 -0.22 -0.04 0.93 0.69 1ng1A1 ILE 168 HD13 0.00 -0.01 -0.22 -0.04 0.88 0.62 1ng1A1 ARG 169 H 0.03 0.48 -0.25 -0.55 8.46 8.17 1ng1A1 ARG 169 HA 0.04 0.03 0.33 -0.75 4.34 3.99 1ng1A1 ARG 169 HB2 0.04 0.09 0.06 -0.04 1.90 2.06 1ng1A1 ARG 169 HB3 0.03 0.05 0.13 -0.04 1.80 1.97 1ng1A1 ARG 169 HG2 0.03 -0.09 -0.16 -0.04 1.67 1.40 1ng1A1 ARG 169 HG3 0.05 0.06 -0.02 -0.04 1.67 1.71 1ng1A1 ARG 169 HD2 0.02 0.07 -0.01 -0.04 3.22 3.26 1ng1A1 ARG 169 HD3 0.03 0.07 -0.06 -0.04 3.22 3.22 1ng1A1 ARG 170 H 0.02 0.49 -0.14 -0.55 8.46 8.27 1ng1A1 ARG 170 HA 0.01 0.06 0.43 -0.75 4.34 4.09 1ng1A1 ARG 170 HB2 0.01 -0.03 0.04 -0.04 1.90 1.88 1ng1A1 ARG 170 HB3 0.01 0.03 0.10 -0.04 1.80 1.91 1ng1A1 ARG 170 HG2 0.01 -0.06 0.07 -0.04 1.67 1.64 1ng1A1 ARG 170 HG3 0.01 0.22 0.17 -0.04 1.67 2.03 1ng1A1 ARG 170 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 1ng1A1 ARG 170 HD3 0.01 -0.02 -0.15 -0.04 3.22 3.02 1ng1A1 ARG 171 H 0.01 0.48 -0.26 -0.55 8.46 8.13 1ng1A1 ARG 171 HA 0.00 0.03 0.46 -0.75 4.34 4.08 1ng1A1 ARG 171 HB2 0.01 0.10 0.12 -0.04 1.90 2.08 1ng1A1 ARG 171 HB3 0.00 -0.05 -0.02 -0.04 1.80 1.69 1ng1A1 ARG 171 HG2 0.00 -0.05 0.00 -0.04 1.67 1.58 1ng1A1 ARG 171 HG3 0.01 0.21 0.05 -0.04 1.67 1.89 1ng1A1 ARG 171 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 1ng1A1 ARG 171 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.13 1ng1A1 VAL 172 H 0.01 0.56 -0.16 -0.55 8.24 8.11 1ng1A1 VAL 172 HA 0.00 0.02 0.47 -0.75 4.13 3.87 1ng1A1 VAL 172 HB 0.03 0.13 0.11 -0.04 2.12 2.34 1ng1A1 VAL 172 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.74 1ng1A1 VAL 172 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 1ng1A1 GLU 173 H 0.01 0.64 -0.05 -0.55 8.60 8.66 1ng1A1 GLU 173 HA 0.01 0.05 0.37 -0.75 4.29 3.97 1ng1A1 GLU 173 HB2 0.02 0.09 0.11 -0.04 2.09 2.27 1ng1A1 GLU 173 HB3 0.01 0.04 0.11 -0.04 1.99 2.11 1ng1A1 GLU 173 HG2 0.01 -0.01 0.05 -0.04 2.34 2.34 1ng1A1 GLU 173 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 1ng1A1 GLU 174 H 0.00 0.37 -0.42 -0.55 8.60 8.01 1ng1A1 GLU 174 HA 0.00 0.04 0.44 -0.75 4.29 4.02 1ng1A1 GLU 174 HB2 0.00 0.08 0.12 -0.04 2.09 2.25 1ng1A1 GLU 174 HB3 0.00 0.07 0.15 -0.04 1.99 2.17 1ng1A1 GLU 174 HG2 -0.00 -0.01 -0.23 -0.04 2.34 2.07 1ng1A1 GLU 174 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 1ng1A1 LYS 175 H -0.00 0.51 -0.07 -0.55 8.42 8.30 1ng1A1 LYS 175 HA -0.00 0.00 0.38 -0.75 4.32 3.94 1ng1A1 LYS 175 HB2 -0.00 0.09 0.15 -0.04 1.87 2.07 1ng1A1 LYS 175 HB3 -0.01 0.06 0.07 -0.04 1.79 1.87 1ng1A1 LYS 175 HG2 -0.01 0.02 -0.10 -0.04 1.46 1.33 1ng1A1 LYS 175 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.38 1ng1A1 LYS 175 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 1ng1A1 LYS 175 HD3 -0.01 0.02 -0.13 -0.04 1.68 1.52 1ng1A1 LYS 175 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1ng1A1 LYS 175 HE3 -0.01 -0.04 -0.20 -0.04 2.99 2.70 1ng1A1 ALA 176 H -0.01 0.66 -0.21 -0.55 8.40 8.30 1ng1A1 ALA 176 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 1ng1A1 ALA 176 HB3 -0.01 0.06 0.07 -0.04 1.41 1.48 1ng1A1 ARG 177 H -0.00 0.46 -0.24 -0.55 8.46 8.12 1ng1A1 ARG 177 HA -0.01 0.05 0.51 -0.75 4.34 4.14 1ng1A1 ARG 177 HB2 -0.00 0.01 0.14 -0.04 1.90 2.00 1ng1A1 ARG 177 HB3 -0.00 0.06 0.24 -0.04 1.80 2.05 1ng1A1 ARG 177 HG2 -0.00 0.00 -0.27 -0.04 1.67 1.36 1ng1A1 ARG 177 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.62 1ng1A1 ARG 177 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.09 1ng1A1 ARG 177 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 1ng1A1 LEU 178 H -0.00 0.70 0.00 -0.55 8.37 8.52 1ng1A1 LEU 178 HA -0.00 0.05 0.53 -0.75 4.35 4.17 1ng1A1 LEU 178 HB2 -0.00 0.04 0.06 -0.04 1.64 1.70 1ng1A1 LEU 178 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.60 1ng1A1 LEU 178 HG -0.00 0.24 0.11 -0.04 1.64 1.94 1ng1A1 LEU 178 HD13 -0.00 -0.04 -0.03 -0.04 0.93 0.82 1ng1A1 LEU 178 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 1ng1A1 GLU 179 H -0.01 0.43 -0.25 -0.55 8.60 8.22 1ng1A1 GLU 179 HA -0.01 0.15 0.89 -0.75 4.29 4.57 1ng1A1 GLU 179 HB2 -0.01 0.14 0.02 -0.04 2.09 2.20 1ng1A1 GLU 179 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.00 1ng1A1 GLU 179 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.22 1ng1A1 GLU 179 HG3 -0.01 -0.07 -0.17 -0.04 2.34 2.06 1ng1A1 ALA 180 H -0.01 0.19 -0.37 -0.55 8.40 7.67 1ng1A1 ALA 180 HA -0.01 0.08 0.33 -0.75 4.34 3.98 1ng1A1 ALA 180 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1ng1A1 ARG 181 H -0.02 0.40 0.10 -0.55 8.46 8.38 1ng1A1 ARG 181 HA -0.04 0.28 0.84 -0.75 4.34 4.67 1ng1A1 ARG 181 HB2 -0.03 -0.14 0.06 -0.04 1.90 1.74 1ng1A1 ARG 181 HB3 -0.05 0.01 -0.14 -0.04 1.80 1.58 1ng1A1 ARG 181 HG2 -0.02 -0.04 -0.26 -0.04 1.67 1.31 1ng1A1 ARG 181 HG3 -0.02 -0.12 -0.20 -0.04 1.67 1.28 1ng1A1 ARG 181 HD2 -0.03 0.14 -0.27 -0.04 3.22 3.02 1ng1A1 ARG 181 HD3 -0.03 0.13 -0.26 -0.04 3.22 3.02 1ng1A1 ASP 182 H -0.06 0.24 0.25 -0.55 8.40 8.28 1ng1A1 ASP 182 HA -0.06 0.18 1.00 -0.75 4.63 5.01 1ng1A1 ASP 182 HB2 -0.06 0.21 0.26 -0.04 2.71 3.08 1ng1A1 ASP 182 HB3 -0.04 0.00 0.07 -0.04 2.70 2.69 1ng1A1 LEU 183 H -0.13 0.31 -0.11 -0.55 8.37 7.89 1ng1A1 LEU 183 HA -0.34 0.28 0.90 -0.75 4.35 4.43 1ng1A1 LEU 183 HB2 -0.36 0.06 -0.20 -0.04 1.64 1.10 1ng1A1 LEU 183 HB3 -0.24 -0.06 -0.05 -0.04 1.64 1.25 1ng1A1 LEU 183 HG -0.52 -0.07 -0.36 -0.04 1.64 0.65 1ng1A1 LEU 183 HD13 -1.45 0.03 -0.12 -0.04 0.93 -0.66 1ng1A1 LEU 183 HD23 -0.59 0.00 -0.16 -0.04 0.89 0.10 1ng1A1 ILE 184 H -0.19 0.81 0.29 -0.55 8.25 8.61 1ng1A1 ILE 184 HA -0.08 0.22 0.92 -0.75 4.18 4.48 1ng1A1 ILE 184 HB -0.00 -0.08 0.21 -0.04 1.89 1.98 1ng1A1 ILE 184 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.31 1ng1A1 ILE 184 HG13 -0.07 -0.01 -0.20 -0.04 1.21 0.90 1ng1A1 ILE 184 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.72 1ng1A1 ILE 184 HD13 0.00 -0.00 -0.12 -0.04 0.88 0.72 1ng1A1 LEU 185 H -0.05 0.74 0.31 -0.55 8.37 8.82 1ng1A1 LEU 185 HA 0.07 0.16 0.92 -0.75 4.35 4.75 1ng1A1 LEU 185 HB2 -0.02 -0.05 0.14 -0.04 1.64 1.67 1ng1A1 LEU 185 HB3 0.04 -0.06 -0.06 -0.04 1.64 1.52 1ng1A1 LEU 185 HG -0.18 0.02 -0.39 -0.04 1.64 1.06 1ng1A1 LEU 185 HD13 -0.04 0.05 -0.17 -0.04 0.93 0.72 1ng1A1 LEU 185 HD23 -0.13 0.01 -0.22 -0.04 0.89 0.50 1ng1A1 VAL 186 H 0.13 0.83 0.28 -0.55 8.24 8.93 1ng1A1 VAL 186 HA -0.04 0.14 0.87 -0.75 4.13 4.34 1ng1A1 VAL 186 HB -0.26 -0.03 0.21 -0.04 2.12 2.01 1ng1A1 VAL 186 HG13 -0.32 -0.03 -0.21 -0.04 0.97 0.37 1ng1A1 VAL 186 HG23 0.09 0.04 -0.12 -0.04 0.95 0.92 1ng1A1 ASP 187 H -0.05 0.76 0.40 -0.55 8.40 8.97 1ng1A1 ASP 187 HA -0.03 0.09 0.66 -0.75 4.63 4.59 1ng1A1 ASP 187 HB2 -0.01 0.06 0.07 -0.04 2.71 2.78 1ng1A1 ASP 187 HB3 -0.03 -0.09 0.31 -0.04 2.70 2.85 1ng1A1 THR 188 H -0.08 0.48 0.27 -0.55 8.28 8.41 1ng1A1 THR 188 HA -0.12 0.03 0.50 -0.75 4.39 4.05 1ng1A1 THR 188 HB -0.06 -0.07 0.12 -0.04 4.32 4.27 1ng1A1 THR 188 HG23 -0.36 0.03 -0.02 -0.04 1.22 0.82 1ng1A1 ALA 189 H -0.03 0.12 0.09 -0.55 8.40 8.04 1ng1A1 ALA 189 HA -0.00 0.04 0.46 -0.75 4.34 4.09 1ng1A1 ALA 189 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 1ng1A1 GLY 190 H 0.02 0.19 0.19 -0.55 8.43 8.29 1ng1A1 GLY 190 HA2 0.07 0.06 0.59 -0.51 4.01 4.21 1ng1A1 GLY 190 HA3 0.06 0.23 0.29 -0.51 4.01 4.08 1ng1A1 ARG 191 H 0.05 0.21 0.18 -0.55 8.46 8.35 1ng1A1 ARG 191 HA 0.02 0.20 0.94 -0.75 4.34 4.75 1ng1A1 ARG 191 HB2 0.02 0.28 0.14 -0.04 1.90 2.30 1ng1A1 ARG 191 HB3 0.01 -0.04 0.20 -0.04 1.80 1.93 1ng1A1 ARG 191 HG2 0.02 -0.07 -0.08 -0.04 1.67 1.50 1ng1A1 ARG 191 HG3 0.01 0.04 0.01 -0.04 1.67 1.69 1ng1A1 ARG 191 HD2 0.01 0.03 0.04 -0.04 3.22 3.26 1ng1A1 ARG 191 HD3 0.01 0.12 -0.17 -0.04 3.22 3.14 1ng1A1 LEU 192 H 0.02 0.19 0.19 -0.55 8.37 8.22 1ng1A1 LEU 192 HA 0.02 0.09 0.45 -0.75 4.35 4.16 1ng1A1 LEU 192 HB2 0.01 -0.01 0.13 -0.04 1.64 1.73 1ng1A1 LEU 192 HB3 0.01 0.07 0.08 -0.04 1.64 1.76 1ng1A1 LEU 192 HG 0.01 -0.06 0.09 -0.04 1.64 1.64 1ng1A1 LEU 192 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 1ng1A1 LEU 192 HD23 0.01 0.01 0.00 -0.04 0.89 0.88 1ng1A1 GLN 193 H 0.02 0.06 -0.36 -0.55 8.47 7.65 1ng1A1 GLN 193 HA 0.03 0.19 0.73 -0.75 4.36 4.55 1ng1A1 GLN 193 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 1ng1A1 GLN 193 HB3 0.01 0.06 -0.15 -0.04 2.02 1.91 1ng1A1 GLN 193 HG2 0.01 -0.13 -0.14 -0.04 2.40 2.09 1ng1A1 GLN 193 HG3 0.00 0.12 -0.14 -0.04 2.39 2.33 1ng1A1 GLN 193 HE21 0.01 0.05 -0.02 -0.04 6.97 6.97 1ng1A1 GLN 193 HE22 0.01 -0.12 -0.01 -0.04 7.69 7.52 1ng1A1 ILE 194 H 0.01 0.16 0.10 -0.55 8.25 7.98 1ng1A1 ILE 194 HA -0.04 0.01 0.40 -0.75 4.18 3.80 1ng1A1 ILE 194 HB -0.04 0.02 0.12 -0.04 1.89 1.95 1ng1A1 ILE 194 HG12 -0.05 -0.01 0.01 -0.04 1.49 1.40 1ng1A1 ILE 194 HG13 0.01 -0.00 0.08 -0.04 1.21 1.25 1ng1A1 ILE 194 HG23 -0.15 -0.00 -0.22 -0.04 0.93 0.51 1ng1A1 ILE 194 HD13 -0.14 0.02 0.02 -0.04 0.88 0.75 1ng1A1 ASP 195 H -0.05 0.16 0.18 -0.55 8.40 8.15 1ng1A1 ASP 195 HA -0.02 0.20 0.87 -0.75 4.63 4.92 1ng1A1 ASP 195 HB2 -0.01 0.10 0.07 -0.04 2.71 2.83 1ng1A1 ASP 195 HB3 -0.01 -0.11 0.18 -0.04 2.70 2.72 1ng1A1 GLU 196 H -0.03 0.25 0.10 -0.55 8.60 8.37 1ng1A1 GLU 196 HA -0.05 0.09 0.35 -0.75 4.29 3.93 1ng1A1 GLU 196 HB2 -0.03 0.04 0.11 -0.04 2.09 2.17 1ng1A1 GLU 196 HB3 -0.02 0.01 0.18 -0.04 1.99 2.12 1ng1A1 GLU 196 HG2 -0.02 0.03 -0.05 -0.04 2.34 2.25 1ng1A1 GLU 196 HG3 -0.03 -0.04 -0.23 -0.04 2.34 2.01 1ng1A1 PRO 197 HA -0.01 0.13 0.44 -0.51 4.44 4.49 1ng1A1 PRO 197 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.24 1ng1A1 PRO 197 HB3 -0.01 0.10 0.08 -0.04 2.02 2.15 1ng1A1 PRO 197 HG2 -0.01 0.07 0.06 -0.04 2.03 2.12 1ng1A1 PRO 197 HG3 -0.01 0.11 0.07 -0.04 2.03 2.16 1ng1A1 PRO 197 HD2 -0.02 0.01 0.05 -0.04 3.68 3.68 1ng1A1 PRO 197 HD3 -0.02 0.14 0.17 -0.04 3.65 3.90 1ng1A1 LEU 198 H -0.01 0.07 -0.38 -0.55 8.37 7.50 1ng1A1 LEU 198 HA 0.00 0.05 0.42 -0.75 4.35 4.06 1ng1A1 LEU 198 HB2 -0.00 -0.04 0.07 -0.04 1.64 1.64 1ng1A1 LEU 198 HB3 -0.01 0.11 0.12 -0.04 1.64 1.82 1ng1A1 LEU 198 HG 0.02 0.05 -0.11 -0.04 1.64 1.56 1ng1A1 LEU 198 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 1ng1A1 LEU 198 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 1ng1A1 MET 199 H -0.04 0.64 -0.07 -0.55 8.47 8.45 1ng1A1 MET 199 HA -0.04 -0.01 0.46 -0.75 4.52 4.17 1ng1A1 MET 199 HB2 -0.14 -0.05 0.07 -0.04 2.15 1.99 1ng1A1 MET 199 HB3 -0.08 0.14 0.11 -0.04 2.03 2.16 1ng1A1 MET 199 HG2 -0.15 0.01 -0.04 -0.04 2.63 2.41 1ng1A1 MET 199 HG3 -0.08 0.04 -0.01 -0.04 2.56 2.46 1ng1A1 MET 199 HE3 -0.73 -0.03 -0.14 -0.04 2.10 1.15 1ng1A1 GLY 200 H -0.02 0.35 -0.35 -0.55 8.43 7.86 1ng1A1 GLY 200 HA2 -0.00 0.11 0.53 -0.51 4.01 4.13 1ng1A1 GLY 200 HA3 -0.00 0.05 0.32 -0.51 4.01 3.87 1ng1A1 GLU 201 H 0.01 0.34 -0.06 -0.55 8.60 8.34 1ng1A1 GLU 201 HA 0.02 0.06 0.51 -0.75 4.29 4.12 1ng1A1 GLU 201 HB2 0.01 0.10 0.20 -0.04 2.09 2.37 1ng1A1 GLU 201 HB3 0.02 -0.03 0.07 -0.04 1.99 2.00 1ng1A1 GLU 201 HG2 0.01 0.01 0.05 -0.04 2.34 2.36 1ng1A1 GLU 201 HG3 0.01 0.19 0.10 -0.04 2.34 2.59 1ng1A1 LEU 202 H 0.03 0.48 -0.09 -0.55 8.37 8.25 1ng1A1 LEU 202 HA 0.09 -0.02 0.40 -0.75 4.35 4.07 1ng1A1 LEU 202 HB2 0.07 0.00 0.13 -0.04 1.64 1.80 1ng1A1 LEU 202 HB3 0.06 0.13 0.12 -0.04 1.64 1.91 1ng1A1 LEU 202 HG 0.20 0.08 -0.19 -0.04 1.64 1.70 1ng1A1 LEU 202 HD13 0.13 -0.02 0.03 -0.04 0.93 1.03 1ng1A1 LEU 202 HD23 0.25 -0.01 -0.03 -0.04 0.89 1.06 1ng1A1 ALA 203 H 0.05 0.43 -0.26 -0.55 8.40 8.08 1ng1A1 ALA 203 HA 0.07 0.09 0.49 -0.75 4.34 4.24 1ng1A1 ALA 203 HB3 0.02 0.04 0.15 -0.04 1.41 1.58 1ng1A1 ARG 204 H 0.05 0.38 -0.23 -0.55 8.46 8.10 1ng1A1 ARG 204 HA 0.04 0.05 0.49 -0.75 4.34 4.16 1ng1A1 ARG 204 HB2 0.03 0.06 0.18 -0.04 1.90 2.12 1ng1A1 ARG 204 HB3 0.04 0.09 0.23 -0.04 1.80 2.11 1ng1A1 ARG 204 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 1ng1A1 ARG 204 HG3 0.04 -0.06 -0.10 -0.04 1.67 1.51 1ng1A1 ARG 204 HD2 0.02 0.03 0.12 -0.04 3.22 3.35 1ng1A1 ARG 204 HD3 0.02 0.01 0.05 -0.04 3.22 3.26 1ng1A1 LEU 205 H 0.10 0.57 -0.12 -0.55 8.37 8.37 1ng1A1 LEU 205 HA 0.12 -0.06 0.45 -0.75 4.35 4.11 1ng1A1 LEU 205 HB2 0.08 0.01 0.13 -0.04 1.64 1.82 1ng1A1 LEU 205 HB3 0.24 0.15 0.13 -0.04 1.64 2.12 1ng1A1 LEU 205 HG 0.31 0.02 -0.09 -0.04 1.64 1.84 1ng1A1 LEU 205 HD13 0.05 -0.02 0.05 -0.04 0.93 0.97 1ng1A1 LEU 205 HD23 -0.21 -0.01 -0.03 -0.04 0.89 0.59 1ng1A1 LYS 206 H 0.19 0.46 -0.20 -0.55 8.42 8.32 1ng1A1 LYS 206 HA -0.19 -0.01 0.42 -0.75 4.32 3.77 1ng1A1 LYS 206 HB2 0.04 -0.07 0.11 -0.04 1.87 1.92 1ng1A1 LYS 206 HB3 0.03 0.18 0.21 -0.04 1.79 2.17 1ng1A1 LYS 206 HG2 -0.13 -0.02 -0.19 -0.04 1.46 1.08 1ng1A1 LYS 206 HG3 -0.30 -0.06 -0.00 -0.04 1.46 1.06 1ng1A1 LYS 206 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 1ng1A1 LYS 206 HD3 -0.02 0.01 0.07 -0.04 1.68 1.71 1ng1A1 LYS 206 HE2 -0.08 -0.08 -0.05 -0.04 2.99 2.75 1ng1A1 LYS 206 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 1ng1A1 GLU 207 H 0.04 0.44 -0.14 -0.55 8.60 8.39 1ng1A1 GLU 207 HA -0.01 0.05 0.39 -0.75 4.29 3.97 1ng1A1 GLU 207 HB2 0.01 0.07 0.17 -0.04 2.09 2.30 1ng1A1 GLU 207 HB3 0.03 0.08 0.20 -0.04 1.99 2.25 1ng1A1 GLU 207 HG2 0.01 -0.08 0.01 -0.04 2.34 2.24 1ng1A1 GLU 207 HG3 0.01 -0.01 -0.15 -0.04 2.34 2.16 1ng1A1 VAL 208 H 0.05 0.38 -0.20 -0.55 8.24 7.92 1ng1A1 VAL 208 HA 0.03 0.07 0.51 -0.75 4.13 3.99 1ng1A1 VAL 208 HB 0.04 0.00 0.03 -0.04 2.12 2.15 1ng1A1 VAL 208 HG13 0.08 0.00 0.12 -0.04 0.97 1.13 1ng1A1 VAL 208 HG23 0.04 -0.04 -0.24 -0.04 0.95 0.66 1ng1A1 LEU 209 H 0.11 0.67 0.05 -0.55 8.37 8.66 1ng1A1 LEU 209 HA 0.08 0.01 0.47 -0.75 4.35 4.16 1ng1A1 LEU 209 HB2 0.31 0.11 0.05 -0.04 1.64 2.07 1ng1A1 LEU 209 HB3 0.24 -0.06 -0.07 -0.04 1.64 1.71 1ng1A1 LEU 209 HG 0.19 0.01 0.06 -0.04 1.64 1.85 1ng1A1 LEU 209 HD13 0.23 -0.04 -0.10 -0.04 0.93 0.98 1ng1A1 LEU 209 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.83 1ng1A1 GLY 210 H -0.03 0.59 -0.22 -0.55 8.43 8.22 1ng1A1 GLY 210 HA2 -0.08 0.08 0.31 -0.51 4.01 3.81 1ng1A1 GLY 210 HA3 -0.03 -0.04 0.30 -0.51 4.01 3.74 1ng1A1 PRO 211 HA -0.03 0.07 0.43 -0.51 4.44 4.41 1ng1A1 PRO 211 HB2 -0.26 0.12 -0.01 -0.04 2.28 2.09 1ng1A1 PRO 211 HB3 -0.61 -0.10 -0.08 -0.04 2.02 1.19 1ng1A1 PRO 211 HG2 -0.45 0.07 -0.04 -0.04 2.03 1.57 1ng1A1 PRO 211 HG3 -1.67 -0.09 -0.01 -0.04 2.03 0.22 1ng1A1 PRO 211 HD2 -0.30 0.21 0.19 -0.04 3.68 3.74 1ng1A1 PRO 211 HD3 -0.55 -0.00 0.02 -0.04 3.65 3.08 1ng1A1 ASP 212 H 0.15 0.62 0.45 -0.55 8.40 9.08 1ng1A1 ASP 212 HA 0.01 0.15 0.66 -0.75 4.63 4.70 1ng1A1 ASP 212 HB2 0.31 -0.09 0.12 -0.04 2.71 3.01 1ng1A1 ASP 212 HB3 0.11 0.01 0.11 -0.04 2.70 2.89 1ng1A1 GLU 213 H 0.03 0.26 0.21 -0.55 8.60 8.55 1ng1A1 GLU 213 HA -0.16 0.22 0.75 -0.75 4.29 4.34 1ng1A1 GLU 213 HB2 -1.16 -0.08 -0.02 -0.04 2.09 0.79 1ng1A1 GLU 213 HB3 -0.53 -0.06 -0.05 -0.04 1.99 1.31 1ng1A1 GLU 213 HG2 -0.39 -0.01 -0.50 -0.04 2.34 1.39 1ng1A1 GLU 213 HG3 -1.49 -0.02 -0.15 -0.04 2.34 0.64 1ng1A1 VAL 214 H -0.08 0.17 0.08 -0.55 8.24 7.85 1ng1A1 VAL 214 HA 0.09 0.11 0.87 -0.75 4.13 4.45 1ng1A1 VAL 214 HB -0.02 0.07 0.27 -0.04 2.12 2.40 1ng1A1 VAL 214 HG13 0.09 -0.04 -0.26 -0.04 0.97 0.72 1ng1A1 VAL 214 HG23 -0.10 0.03 -0.23 -0.04 0.95 0.60 1ng1A1 LEU 215 H 0.07 0.70 0.20 -0.55 8.37 8.80 1ng1A1 LEU 215 HA -0.04 0.23 0.80 -0.75 4.35 4.59 1ng1A1 LEU 215 HB2 0.07 -0.05 0.06 -0.04 1.64 1.69 1ng1A1 LEU 215 HB3 0.06 -0.01 -0.21 -0.04 1.64 1.44 1ng1A1 LEU 215 HG 0.03 0.05 -0.11 -0.04 1.64 1.57 1ng1A1 LEU 215 HD13 0.15 0.01 -0.16 -0.04 0.93 0.88 1ng1A1 LEU 215 HD23 -0.08 -0.03 -0.30 -0.04 0.89 0.43 1ng1A1 LEU 216 H -0.10 0.69 0.39 -0.55 8.37 8.81 1ng1A1 LEU 216 HA -0.22 0.14 0.69 -0.75 4.35 4.21 1ng1A1 LEU 216 HB2 -0.17 -0.01 0.04 -0.04 1.64 1.46 1ng1A1 LEU 216 HB3 -0.13 0.07 0.22 -0.04 1.64 1.75 1ng1A1 LEU 216 HG -0.17 -0.03 -0.32 -0.04 1.64 1.08 1ng1A1 LEU 216 HD13 -0.60 0.02 -0.11 -0.04 0.93 0.19 1ng1A1 LEU 216 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 1ng1A1 VAL 217 H -0.15 0.78 0.36 -0.55 8.24 8.68 1ng1A1 VAL 217 HA -0.05 0.15 0.76 -0.75 4.13 4.24 1ng1A1 VAL 217 HB -0.06 -0.09 -0.07 -0.04 2.12 1.87 1ng1A1 VAL 217 HG13 -0.01 -0.03 -0.49 -0.04 0.97 0.39 1ng1A1 VAL 217 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.76 1ng1A1 LEU 218 H -0.04 0.89 0.44 -0.55 8.37 9.11 1ng1A1 LEU 218 HA -0.04 0.11 1.02 -0.75 4.35 4.68 1ng1A1 LEU 218 HB2 -0.05 -0.02 0.02 -0.04 1.64 1.54 1ng1A1 LEU 218 HB3 -0.04 -0.03 -0.13 -0.04 1.64 1.40 1ng1A1 LEU 218 HG -0.09 0.03 -0.51 -0.04 1.64 1.03 1ng1A1 LEU 218 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.65 1ng1A1 LEU 218 HD23 -0.07 0.07 -0.13 -0.04 0.89 0.72 1ng1A1 ASP 219 H -0.01 0.17 0.14 -0.55 8.40 8.15 1ng1A1 ASP 219 HA 0.01 0.12 0.61 -0.75 4.63 4.61 1ng1A1 ASP 219 HB2 0.00 0.10 0.14 -0.04 2.71 2.91 1ng1A1 ASP 219 HB3 0.00 -0.02 0.21 -0.04 2.70 2.85 1ng1A1 ALA 220 H 0.03 0.57 0.30 -0.55 8.40 8.74 1ng1A1 ALA 220 HA 0.01 0.02 0.27 -0.75 4.34 3.89 1ng1A1 ALA 220 HB3 0.08 0.01 0.01 -0.04 1.41 1.47 1ng1A1 MET 221 H 0.03 0.13 -0.38 -0.55 8.47 7.71 1ng1A1 MET 221 HA 0.03 0.02 0.41 -0.75 4.52 4.22 1ng1A1 MET 221 HB2 0.02 0.01 -0.03 -0.04 2.15 2.11 1ng1A1 MET 221 HB3 0.02 0.05 0.07 -0.04 2.03 2.14 1ng1A1 MET 221 HG2 0.05 0.02 -0.03 -0.04 2.63 2.62 1ng1A1 MET 221 HG3 0.03 -0.04 0.01 -0.04 2.56 2.52 1ng1A1 MET 221 HE3 0.02 -0.02 0.01 -0.04 2.10 2.07 1ng1A1 THR 222 H 0.01 0.56 -0.26 -0.55 8.28 8.03 1ng1A1 THR 222 HA 0.00 0.12 0.52 -0.75 4.39 4.29 1ng1A1 THR 222 HB 0.00 -0.08 0.12 -0.04 4.32 4.32 1ng1A1 THR 222 HG23 0.01 -0.01 0.02 -0.04 1.22 1.19 1ng1A1 GLY 223 H -0.01 0.36 -0.52 -0.55 8.43 7.72 1ng1A1 GLY 223 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.82 1ng1A1 GLY 223 HA3 -0.02 0.10 0.50 -0.51 4.01 4.08 1ng1A1 GLN 224 H -0.03 0.29 0.18 -0.55 8.47 8.37 1ng1A1 GLN 224 HA -0.02 0.07 0.42 -0.75 4.36 4.07 1ng1A1 GLN 224 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 1ng1A1 GLN 224 HB3 -0.03 0.17 0.07 -0.04 2.02 2.19 1ng1A1 GLN 224 HG2 -0.02 -0.02 0.10 -0.04 2.40 2.42 1ng1A1 GLN 224 HG3 -0.01 -0.01 -0.16 -0.04 2.39 2.18 1ng1A1 GLN 224 HE21 -0.03 0.01 -0.30 -0.04 6.97 6.61 1ng1A1 GLN 224 HE22 -0.03 -0.00 -0.11 -0.04 7.69 7.50 1ng1A1 GLU 225 H -0.01 0.21 -0.32 -0.55 8.60 7.93 1ng1A1 GLU 225 HA 0.00 0.06 0.41 -0.75 4.29 4.01 1ng1A1 GLU 225 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.15 1ng1A1 GLU 225 HB3 -0.00 0.30 0.10 -0.04 1.99 2.35 1ng1A1 GLU 225 HG2 0.01 -0.06 -0.08 -0.04 2.34 2.17 1ng1A1 GLU 225 HG3 0.00 -0.02 0.07 -0.04 2.34 2.36 1ng1A1 ALA 226 H -0.01 0.41 -0.54 -0.55 8.40 7.72 1ng1A1 ALA 226 HA 0.00 0.02 0.32 -0.75 4.34 3.93 1ng1A1 ALA 226 HB3 -0.01 0.00 -0.06 -0.04 1.41 1.30 1ng1A1 LEU 227 H -0.01 0.36 -0.53 -0.55 8.37 7.64 1ng1A1 LEU 227 HA -0.01 0.07 0.47 -0.75 4.35 4.12 1ng1A1 LEU 227 HB2 0.00 0.11 -0.01 -0.04 1.64 1.70 1ng1A1 LEU 227 HB3 -0.01 -0.00 0.06 -0.04 1.64 1.64 1ng1A1 LEU 227 HG -0.02 -0.04 0.02 -0.04 1.64 1.56 1ng1A1 LEU 227 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 1ng1A1 LEU 227 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71 1ng1A1 SER 228 H 0.01 0.54 -0.32 -0.55 8.46 8.14 1ng1A1 SER 228 HA 0.02 0.07 0.37 -0.75 4.49 4.20 1ng1A1 SER 228 HB2 0.02 -0.04 0.08 -0.04 3.95 3.96 1ng1A1 SER 228 HB3 0.01 0.02 0.16 -0.04 3.93 4.08 1ng1A1 VAL 229 H 0.06 0.25 -0.23 -0.55 8.24 7.77 1ng1A1 VAL 229 HA 0.08 0.10 0.57 -0.75 4.13 4.13 1ng1A1 VAL 229 HB 0.38 -0.07 0.08 -0.04 2.12 2.46 1ng1A1 VAL 229 HG13 0.10 0.00 0.02 -0.04 0.97 1.06 1ng1A1 VAL 229 HG23 0.12 0.05 -0.08 -0.04 0.95 0.99 1ng1A1 ALA 230 H 0.06 0.38 -0.36 -0.55 8.40 7.93 1ng1A1 ALA 230 HA 0.09 -0.02 0.32 -0.75 4.34 3.98 1ng1A1 ALA 230 HB3 -0.00 0.05 0.05 -0.04 1.41 1.47 1ng1A1 ARG 231 H 0.03 0.24 -0.18 -0.55 8.46 8.00 1ng1A1 ARG 231 HA 0.01 0.14 0.42 -0.75 4.34 4.16 1ng1A1 ARG 231 HB2 0.00 0.09 0.12 -0.04 1.90 2.07 1ng1A1 ARG 231 HB3 0.01 -0.04 0.08 -0.04 1.80 1.81 1ng1A1 ARG 231 HG2 -0.01 -0.04 -0.10 -0.04 1.67 1.48 1ng1A1 ARG 231 HG3 -0.01 0.08 0.04 -0.04 1.67 1.74 1ng1A1 ARG 231 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 1ng1A1 ARG 231 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1ng1A1 ALA 232 H 0.03 0.16 -0.18 -0.55 8.40 7.87 1ng1A1 ALA 232 HA -0.04 0.06 0.39 -0.75 4.34 3.99 1ng1A1 ALA 232 HB3 -0.10 0.02 0.09 -0.04 1.41 1.38 1ng1A1 PHE 233 H 0.21 0.47 -0.13 -0.55 8.34 8.33 1ng1A1 PHE 233 HA 0.01 0.01 0.43 -0.75 4.62 4.32 1ng1A1 PHE 233 HB2 -0.01 0.15 0.09 -0.04 3.15 3.33 1ng1A1 PHE 233 HB3 0.01 -0.01 -0.09 -0.04 3.06 2.93 1ng1A1 PHE 233 HD2 0.01 0.17 -0.08 -0.04 7.28 7.34 1ng1A1 PHE 233 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.29 1ng1A1 PHE 233 HZ 0.01 -0.03 -0.17 -0.04 7.32 7.09 1ng1A1 ASP 234 H 0.11 0.56 -0.09 -0.55 8.40 8.43 1ng1A1 ASP 234 HA 0.05 -0.31 0.58 -0.75 4.63 4.20 1ng1A1 ASP 234 HB2 0.03 0.04 0.17 -0.04 2.71 2.91 1ng1A1 ASP 234 HB3 0.02 0.11 0.12 -0.04 2.70 2.91 1ng1A1 GLU 235 H 0.01 0.39 -0.18 -0.55 8.60 8.28 1ng1A1 GLU 235 HA -0.00 0.10 0.48 -0.75 4.29 4.11 1ng1A1 GLU 235 HB2 -0.01 0.07 0.17 -0.04 2.09 2.27 1ng1A1 GLU 235 HB3 -0.02 -0.03 -0.05 -0.04 1.99 1.85 1ng1A1 GLU 235 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1ng1A1 GLU 235 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1ng1A1 LYS 236 H -0.02 0.38 -0.02 -0.55 8.42 8.21 1ng1A1 LYS 236 HA -0.01 0.08 0.49 -0.75 4.32 4.12 1ng1A1 LYS 236 HB2 -0.07 0.03 0.14 -0.04 1.87 1.93 1ng1A1 LYS 236 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.71 1ng1A1 LYS 236 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 1ng1A1 LYS 236 HG3 -0.09 -0.10 0.01 -0.04 1.46 1.24 1ng1A1 LYS 236 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.55 1ng1A1 LYS 236 HD3 -0.03 0.07 -0.00 -0.04 1.68 1.68 1ng1A1 LYS 236 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1ng1A1 LYS 236 HE3 -0.05 -0.06 -0.03 -0.04 2.99 2.82 1ng1A1 VAL 237 H 0.04 0.44 -0.11 -0.55 8.24 8.07 1ng1A1 VAL 237 HA 0.04 0.18 0.98 -0.75 4.13 4.58 1ng1A1 VAL 237 HB 0.16 -0.02 0.04 -0.04 2.12 2.25 1ng1A1 VAL 237 HG13 0.13 0.00 -0.17 -0.04 0.97 0.89 1ng1A1 VAL 237 HG23 0.13 -0.05 -0.14 -0.04 0.95 0.86 1ng1A1 GLY 238 H 0.07 0.19 0.14 -0.55 8.43 8.28 1ng1A1 GLY 238 HA2 0.01 0.16 0.45 -0.51 4.01 4.12 1ng1A1 GLY 238 HA3 -0.00 0.23 0.90 -0.51 4.01 4.62 1ng1A1 VAL 239 H 0.02 0.03 0.14 -0.55 8.24 7.88 1ng1A1 VAL 239 HA -0.01 0.10 0.61 -0.75 4.13 4.08 1ng1A1 VAL 239 HB -0.02 0.02 0.11 -0.04 2.12 2.19 1ng1A1 VAL 239 HG13 -0.09 0.01 -0.08 -0.04 0.97 0.78 1ng1A1 VAL 239 HG23 0.03 -0.04 -0.15 -0.04 0.95 0.74 1ng1A1 THR 240 H -0.06 0.36 0.41 -0.55 8.28 8.44 1ng1A1 THR 240 HA -0.06 0.24 0.89 -0.75 4.39 4.71 1ng1A1 THR 240 HB -0.01 0.05 0.11 -0.04 4.32 4.42 1ng1A1 THR 240 HG23 -0.05 0.09 -0.03 -0.04 1.22 1.18 1ng1A1 GLY 241 H -0.13 0.28 0.27 -0.55 8.43 8.31 1ng1A1 GLY 241 HA2 -0.52 0.28 0.61 -0.51 4.01 3.87 1ng1A1 GLY 241 HA3 -0.77 -0.01 0.30 -0.51 4.01 3.02 1ng1A1 LEU 242 H -0.44 0.54 0.41 -0.55 8.37 8.33 1ng1A1 LEU 242 HA -0.13 0.20 1.12 -0.75 4.35 4.78 1ng1A1 LEU 242 HB2 -0.23 -0.04 -0.05 -0.04 1.64 1.28 1ng1A1 LEU 242 HB3 -0.15 -0.03 0.05 -0.04 1.64 1.47 1ng1A1 LEU 242 HG -0.21 0.09 -0.41 -0.04 1.64 1.07 1ng1A1 LEU 242 HD13 -0.15 -0.02 -0.18 -0.04 0.93 0.54 1ng1A1 LEU 242 HD23 -0.12 0.01 -0.13 -0.04 0.89 0.61 1ng1A1 VAL 243 H -0.07 0.62 0.28 -0.55 8.24 8.52 1ng1A1 VAL 243 HA 0.04 0.27 0.91 -0.75 4.13 4.59 1ng1A1 VAL 243 HB 0.01 -0.07 -0.02 -0.04 2.12 2.01 1ng1A1 VAL 243 HG13 0.05 -0.02 -0.31 -0.04 0.97 0.66 1ng1A1 VAL 243 HG23 0.15 -0.00 -0.27 -0.04 0.95 0.79 1ng1A1 LEU 244 H -0.02 0.55 0.27 -0.55 8.37 8.62 1ng1A1 LEU 244 HA -0.02 0.24 1.03 -0.75 4.35 4.85 1ng1A1 LEU 244 HB2 -0.05 0.10 0.23 -0.04 1.64 1.87 1ng1A1 LEU 244 HB3 0.05 -0.06 0.09 -0.04 1.64 1.69 1ng1A1 LEU 244 HG -0.06 0.00 -0.06 -0.04 1.64 1.48 1ng1A1 LEU 244 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.81 1ng1A1 LEU 244 HD23 -0.15 0.02 -0.20 -0.04 0.89 0.52 1ng1A1 THR 245 H 0.01 0.69 0.38 -0.55 8.28 8.81 1ng1A1 THR 245 HA 0.04 0.08 1.00 -0.75 4.39 4.75 1ng1A1 THR 245 HB 0.02 -0.09 0.14 -0.04 4.32 4.34 1ng1A1 THR 245 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 1ng1A1 LYS 246 H 0.03 0.19 0.15 -0.55 8.42 8.24 1ng1A1 LYS 246 HA 0.03 0.03 0.28 -0.75 4.32 3.91 1ng1A1 LYS 246 HB2 0.04 -0.05 0.13 -0.04 1.87 1.95 1ng1A1 LYS 246 HB3 0.03 0.04 0.12 -0.04 1.79 1.94 1ng1A1 LYS 246 HG2 0.02 0.02 -0.10 -0.04 1.46 1.37 1ng1A1 LYS 246 HG3 0.02 -0.01 -0.41 -0.04 1.46 1.02 1ng1A1 LYS 246 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1ng1A1 LYS 246 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1ng1A1 LYS 246 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.84 1ng1A1 LYS 246 HE3 0.01 0.04 -0.17 -0.04 2.99 2.83 1ng1A1 LEU 247 H 0.06 0.56 -0.14 -0.55 8.37 8.30 1ng1A1 LEU 247 HA 0.16 -0.00 0.43 -0.75 4.35 4.17 1ng1A1 LEU 247 HB2 0.06 0.21 0.05 -0.04 1.64 1.92 1ng1A1 LEU 247 HB3 0.03 0.04 0.01 -0.04 1.64 1.67 1ng1A1 LEU 247 HG 0.13 0.09 -0.09 -0.04 1.64 1.73 1ng1A1 LEU 247 HD13 0.21 0.01 -0.03 -0.04 0.93 1.09 1ng1A1 LEU 247 HD23 0.33 -0.03 -0.01 -0.04 0.89 1.14 1ng1A1 ASP 248 H 0.03 0.02 -0.34 -0.55 8.40 7.57 1ng1A1 ASP 248 HA -0.01 0.18 0.49 -0.75 4.63 4.54 1ng1A1 ASP 248 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 1ng1A1 ASP 248 HB3 0.01 0.23 0.09 -0.04 2.70 2.99 1ng1A1 GLY 249 H 0.05 0.31 -0.48 -0.55 8.43 7.76 1ng1A1 GLY 249 HA2 0.03 0.22 0.78 -0.51 4.01 4.53 1ng1A1 GLY 249 HA3 0.04 -0.04 0.28 -0.51 4.01 3.78 1ng1A1 ASP 250 H 0.10 0.33 -0.39 -0.55 8.40 7.89 1ng1A1 ASP 250 HA 0.09 0.10 0.90 -0.75 4.63 4.96 1ng1A1 ASP 250 HB2 0.13 0.03 -0.06 -0.04 2.71 2.77 1ng1A1 ASP 250 HB3 0.31 0.15 0.20 -0.04 2.70 3.32 1ng1A1 ALA 251 H 0.08 0.22 0.18 -0.55 8.40 8.34 1ng1A1 ALA 251 HA 0.17 0.07 0.79 -0.75 4.34 4.62 1ng1A1 ALA 251 HB3 0.06 0.00 0.07 -0.04 1.41 1.50 1ng1A1 ARG 252 H 0.04 -0.04 0.04 -0.55 8.46 7.95 1ng1A1 ARG 252 HA -0.03 0.20 0.76 -0.75 4.34 4.51 1ng1A1 ARG 252 HB2 -0.06 -0.17 0.25 -0.04 1.90 1.88 1ng1A1 ARG 252 HB3 -0.09 0.28 0.16 -0.04 1.80 2.11 1ng1A1 ARG 252 HG2 -0.02 0.16 0.07 -0.04 1.67 1.83 1ng1A1 ARG 252 HG3 -0.00 -0.13 0.04 -0.04 1.67 1.54 1ng1A1 ARG 252 HD2 -0.04 0.04 -0.13 -0.04 3.22 3.06 1ng1A1 ARG 252 HD3 -0.02 0.06 0.04 -0.04 3.22 3.26 1ng1A1 GLY 253 H -0.21 -0.00 0.10 -0.55 8.43 7.76 1ng1A1 GLY 253 HA2 -1.17 -0.02 0.28 -0.51 4.01 2.59 1ng1A1 GLY 253 HA3 -1.55 0.33 0.65 -0.51 4.01 2.93 1ng1A1 GLY 254 H -0.19 0.17 -0.03 -0.55 8.43 7.82 1ng1A1 GLY 254 HA2 -0.14 0.04 0.09 -0.51 4.01 3.50 1ng1A1 GLY 254 HA3 -0.10 0.22 0.20 -0.51 4.01 3.82 1ng1A1 ALA 255 H -0.09 0.09 -0.18 -0.55 8.40 7.67 1ng1A1 ALA 255 HA -0.04 0.05 0.32 -0.75 4.34 3.91 1ng1A1 ALA 255 HB3 -0.03 0.05 -0.04 -0.04 1.41 1.36 1ng1A1 ALA 256 H -0.09 0.06 -0.27 -0.55 8.40 7.57 1ng1A1 ALA 256 HA -0.01 0.06 0.42 -0.75 4.34 4.06 1ng1A1 ALA 256 HB3 0.18 0.04 0.05 -0.04 1.41 1.63 1ng1A1 LEU 257 H -0.09 0.44 -0.17 -0.55 8.37 8.00 1ng1A1 LEU 257 HA 0.06 0.18 0.39 -0.75 4.35 4.23 1ng1A1 LEU 257 HB2 -0.07 -0.01 0.01 -0.04 1.64 1.53 1ng1A1 LEU 257 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.56 1ng1A1 LEU 257 HG -0.15 0.13 -0.03 -0.04 1.64 1.55 1ng1A1 LEU 257 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.69 1ng1A1 LEU 257 HD23 0.11 0.01 -0.12 -0.04 0.89 0.85 1ng1A1 SER 258 H -0.03 0.31 -0.28 -0.55 8.46 7.91 1ng1A1 SER 258 HA 0.02 0.12 0.83 -0.75 4.49 4.71 1ng1A1 SER 258 HB2 -0.01 0.08 0.12 -0.04 3.95 4.09 1ng1A1 SER 258 HB3 0.01 -0.12 0.17 -0.04 3.93 3.95 1ng1A1 ALA 259 H -0.02 0.42 -0.12 -0.55 8.40 8.13 1ng1A1 ALA 259 HA -0.04 -0.09 0.36 -0.75 4.34 3.82 1ng1A1 ALA 259 HB3 -0.10 0.06 0.06 -0.04 1.41 1.39 1ng1A1 ARG 260 H -0.01 0.30 -0.25 -0.55 8.46 7.95 1ng1A1 ARG 260 HA -0.04 0.08 0.30 -0.75 4.34 3.92 1ng1A1 ARG 260 HB2 0.00 0.12 -0.01 -0.04 1.90 1.97 1ng1A1 ARG 260 HB3 0.04 0.00 0.06 -0.04 1.80 1.86 1ng1A1 ARG 260 HG2 0.01 -0.06 -0.27 -0.04 1.67 1.31 1ng1A1 ARG 260 HG3 -0.01 -0.01 -0.08 -0.04 1.67 1.52 1ng1A1 ARG 260 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.07 1ng1A1 ARG 260 HD3 0.03 0.16 -0.02 -0.04 3.22 3.35 1ng1A1 HIS 261 H 0.11 0.14 -0.17 -0.55 8.41 7.95 1ng1A1 HIS 261 HA -0.01 0.09 0.39 -0.75 4.63 4.34 1ng1A1 HIS 261 HB2 -0.00 0.01 0.09 -0.04 3.26 3.32 1ng1A1 HIS 261 HB3 -0.01 -0.01 0.18 -0.04 3.20 3.32 1ng1A1 HIS 261 HD2 -0.01 -0.02 -0.15 -0.04 6.97 6.75 1ng1A1 HIS 261 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.67 1ng1A1 VAL 262 H 0.10 0.45 0.02 -0.55 8.24 8.26 1ng1A1 VAL 262 HA -0.06 0.02 0.40 -0.75 4.13 3.74 1ng1A1 VAL 262 HB 0.02 0.03 0.06 -0.04 2.12 2.19 1ng1A1 VAL 262 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.76 1ng1A1 VAL 262 HG23 0.12 -0.02 0.05 -0.04 0.95 1.06 1ng1A1 THR 263 H -0.04 0.57 -0.00 -0.55 8.28 8.26 1ng1A1 THR 263 HA -0.04 0.13 0.82 -0.75 4.39 4.54 1ng1A1 THR 263 HB -0.06 -0.05 0.01 -0.04 4.32 4.19 1ng1A1 THR 263 HG23 -0.04 -0.02 0.01 -0.04 1.22 1.12 1ng1A1 GLY 264 H -0.06 0.40 0.01 -0.55 8.43 8.23 1ng1A1 GLY 264 HA2 -0.06 0.11 0.34 -0.51 4.01 3.89 1ng1A1 GLY 264 HA3 -0.07 0.03 0.44 -0.51 4.01 3.91 1ng1A1 LYS 265 H -0.09 -0.02 -0.40 -0.55 8.42 7.36 1ng1A1 LYS 265 HA -0.12 0.28 0.80 -0.75 4.32 4.53 1ng1A1 LYS 265 HB2 -0.14 -0.15 -0.19 -0.04 1.87 1.35 1ng1A1 LYS 265 HB3 -0.18 0.04 -0.23 -0.04 1.79 1.38 1ng1A1 LYS 265 HG2 -0.07 0.13 -0.35 -0.04 1.46 1.13 1ng1A1 LYS 265 HG3 -0.08 -0.14 -0.18 -0.04 1.46 1.01 1ng1A1 LYS 265 HD2 -0.09 0.07 -0.18 -0.04 1.69 1.44 1ng1A1 LYS 265 HD3 -0.08 0.13 -0.23 -0.04 1.68 1.46 1ng1A1 LYS 265 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 1ng1A1 LYS 265 HE3 -0.04 -0.21 -0.00 -0.04 2.99 2.70 1ng1A1 PRO 266 HA -0.17 0.11 0.51 -0.51 4.44 4.38 1ng1A1 PRO 266 HB2 -0.23 0.06 -0.07 -0.04 2.28 1.99 1ng1A1 PRO 266 HB3 -0.11 0.08 0.07 -0.04 2.02 2.02 1ng1A1 PRO 266 HG2 -0.71 -0.06 0.12 -0.04 2.03 1.34 1ng1A1 PRO 266 HG3 -0.15 0.06 0.08 -0.04 2.03 1.99 1ng1A1 PRO 266 HD2 -0.26 0.18 0.18 -0.04 3.68 3.74 1ng1A1 PRO 266 HD3 -0.14 0.20 0.19 -0.04 3.65 3.86 1ng1A1 ILE 267 H -0.25 0.27 0.16 -0.55 8.25 7.89 1ng1A1 ILE 267 HA -0.35 0.01 0.82 -0.75 4.18 3.91 1ng1A1 ILE 267 HB -1.14 0.07 0.16 -0.04 1.89 0.94 1ng1A1 ILE 267 HG12 -0.37 -0.06 -0.11 -0.04 1.49 0.92 1ng1A1 ILE 267 HG13 -0.39 0.08 0.00 -0.04 1.21 0.86 1ng1A1 ILE 267 HG23 -0.60 -0.05 -0.13 -0.04 0.93 0.11 1ng1A1 ILE 267 HD13 -0.65 -0.01 0.03 -0.04 0.88 0.22 1ng1A1 TYR 268 H -0.21 0.41 0.33 -0.55 8.29 8.26 1ng1A1 TYR 268 HA -0.30 0.35 0.75 -0.75 4.56 4.61 1ng1A1 TYR 268 HB2 -0.06 -0.02 0.17 -0.04 3.06 3.10 1ng1A1 TYR 268 HB3 -0.60 -0.01 0.04 -0.04 2.98 2.36 1ng1A1 TYR 268 HD2 -0.18 0.12 -0.18 -0.04 7.15 6.86 1ng1A1 TYR 268 HE2 -0.18 -0.03 -0.25 -0.04 6.85 6.35 1ng1A1 PHE 269 H 0.13 0.24 0.28 -0.55 8.34 8.45 1ng1A1 PHE 269 HA 0.02 0.21 1.07 -0.75 4.62 5.17 1ng1A1 PHE 269 HB2 0.01 -0.10 -0.06 -0.04 3.15 2.96 1ng1A1 PHE 269 HB3 -0.05 0.02 -0.04 -0.04 3.06 2.95 1ng1A1 PHE 269 HD2 -0.09 -0.04 -0.24 -0.04 7.28 6.86 1ng1A1 PHE 269 HE2 -0.32 0.02 -0.10 -0.04 7.38 6.93 1ng1A1 PHE 269 HZ 0.27 0.05 -0.07 -0.04 7.32 7.53 1ng1A1 ALA 270 H 0.20 0.73 0.31 -0.55 8.40 9.09 1ng1A1 ALA 270 HA 0.13 0.16 1.01 -0.75 4.34 4.89 1ng1A1 ALA 270 HB3 0.24 0.01 -0.04 -0.04 1.41 1.58 1ng1A1 GLY 271 H 0.07 0.75 0.37 -0.55 8.43 9.08 1ng1A1 GLY 271 HA2 0.04 0.39 0.95 -0.51 4.01 4.88 1ng1A1 GLY 271 HA3 0.04 -0.15 0.45 -0.51 4.01 3.84 1ng1A1 VAL 272 H 0.03 0.72 0.16 -0.55 8.24 8.60 1ng1A1 VAL 272 HA 0.02 -0.00 0.95 -0.75 4.13 4.35 1ng1A1 VAL 272 HB 0.01 0.01 0.09 -0.04 2.12 2.19 1ng1A1 VAL 272 HG13 0.02 0.02 -0.29 -0.04 0.97 0.68 1ng1A1 VAL 272 HG23 0.03 0.04 -0.27 -0.04 0.95 0.71 1ng1A1 SER 273 H 0.02 0.34 0.13 -0.55 8.46 8.41 1ng1A1 SER 273 HA 0.02 0.05 0.41 -0.75 4.49 4.21 1ng1A1 SER 273 HB2 0.01 0.02 0.19 -0.04 3.95 4.13 1ng1A1 SER 273 HB3 0.01 0.17 -0.37 -0.04 3.93 3.71 1ng1A1 GLU 274 H 0.01 0.18 0.15 -0.55 8.60 8.39 1ng1A1 GLU 274 HA 0.01 0.09 0.52 -0.75 4.29 4.15 1ng1A1 GLU 274 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1ng1A1 GLU 274 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 1ng1A1 GLU 274 HG2 0.01 -0.03 0.10 -0.04 2.34 2.38 1ng1A1 GLU 274 HG3 0.01 0.04 -0.06 -0.04 2.34 2.28 1ng1A1 LYS 275 H 0.01 -0.04 -0.20 -0.55 8.42 7.63 1ng1A1 LYS 275 HA 0.01 0.21 0.53 -0.75 4.32 4.31 1ng1A1 LYS 275 HB2 0.01 -0.05 0.03 -0.04 1.87 1.82 1ng1A1 LYS 275 HB3 0.01 0.06 0.04 -0.04 1.79 1.86 1ng1A1 LYS 275 HG2 0.01 0.09 0.01 -0.04 1.46 1.52 1ng1A1 LYS 275 HG3 0.01 -0.13 -0.01 -0.04 1.46 1.29 1ng1A1 LYS 275 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 1ng1A1 LYS 275 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1ng1A1 LYS 275 HE2 0.01 0.03 -0.00 -0.04 2.99 2.98 1ng1A1 LYS 275 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 1ng1A1 PRO 276 HA 0.01 0.08 0.29 -0.51 4.44 4.31 1ng1A1 PRO 276 HB2 0.01 0.08 -0.06 -0.04 2.28 2.27 1ng1A1 PRO 276 HB3 0.01 0.07 -0.01 -0.04 2.02 2.05 1ng1A1 PRO 276 HG2 0.00 0.10 0.01 -0.04 2.03 2.11 1ng1A1 PRO 276 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 1ng1A1 PRO 276 HD2 0.01 0.10 0.16 -0.04 3.68 3.90 1ng1A1 PRO 276 HD3 0.01 0.13 0.22 -0.04 3.65 3.97 1ng1A1 GLU 277 H 0.01 -0.04 -0.62 -0.55 8.60 7.41 1ng1A1 GLU 277 HA 0.03 0.25 0.62 -0.75 4.29 4.43 1ng1A1 GLU 277 HB2 0.02 -0.08 -0.06 -0.04 2.09 1.93 1ng1A1 GLU 277 HB3 0.03 0.05 0.06 -0.04 1.99 2.09 1ng1A1 GLU 277 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 1ng1A1 GLU 277 HG3 0.02 0.11 -0.09 -0.04 2.34 2.33 1ng1A1 GLY 278 H 0.02 0.62 -0.30 -0.55 8.43 8.22 1ng1A1 GLY 278 HA2 0.02 0.10 0.27 -0.51 4.01 3.89 1ng1A1 GLY 278 HA3 0.02 -0.11 0.30 -0.51 4.01 3.71 1ng1A1 LEU 279 H 0.04 0.75 -0.08 -0.55 8.37 8.53 1ng1A1 LEU 279 HA 0.02 0.17 1.01 -0.75 4.35 4.80 1ng1A1 LEU 279 HB2 -0.04 -0.06 -0.28 -0.04 1.64 1.22 1ng1A1 LEU 279 HB3 -0.04 0.10 -0.08 -0.04 1.64 1.58 1ng1A1 LEU 279 HG -0.07 0.01 -0.14 -0.04 1.64 1.40 1ng1A1 LEU 279 HD13 -0.11 -0.03 -0.18 -0.04 0.93 0.57 1ng1A1 LEU 279 HD23 -0.65 0.01 -0.28 -0.04 0.89 -0.08 1ng1A1 GLU 280 H 0.08 0.48 0.29 -0.55 8.60 8.90 1ng1A1 GLU 280 HA 0.09 0.24 0.84 -0.75 4.29 4.71 1ng1A1 GLU 280 HB2 0.06 -0.10 -0.01 -0.04 2.09 2.00 1ng1A1 GLU 280 HB3 0.08 0.11 0.02 -0.04 1.99 2.16 1ng1A1 GLU 280 HG2 0.08 0.18 -0.07 -0.04 2.34 2.49 1ng1A1 GLU 280 HG3 0.05 -0.15 -0.45 -0.04 2.34 1.75 1ng1A1 PRO 281 HA -0.29 0.15 0.68 -0.51 4.44 4.47 1ng1A1 PRO 281 HB2 -0.65 0.07 -0.04 -0.04 2.28 1.61 1ng1A1 PRO 281 HB3 -0.26 0.04 0.11 -0.04 2.02 1.88 1ng1A1 PRO 281 HG2 -0.05 -0.01 0.06 -0.04 2.03 1.99 1ng1A1 PRO 281 HG3 0.15 0.07 0.06 -0.04 2.03 2.27 1ng1A1 PRO 281 HD2 0.13 0.08 0.24 -0.04 3.68 4.08 1ng1A1 PRO 281 HD3 0.11 0.16 0.13 -0.04 3.65 4.01 1ng1A1 PHE 282 H -0.16 0.70 0.23 -0.55 8.34 8.56 1ng1A1 PHE 282 HA -0.13 -0.05 0.42 -0.75 4.62 4.10 1ng1A1 PHE 282 HB2 -0.11 -0.14 -0.38 -0.04 3.15 2.48 1ng1A1 PHE 282 HB3 -0.14 0.32 0.09 -0.04 3.06 3.28 1ng1A1 PHE 282 HD2 -0.02 0.01 -0.13 -0.04 7.28 7.10 1ng1A1 PHE 282 HE2 0.05 0.15 -0.00 -0.04 7.38 7.53 1ng1A1 PHE 282 HZ 0.08 -0.01 -0.04 -0.04 7.32 7.31 1ng1A1 TYR 283 H -0.39 0.14 0.10 -0.55 8.29 7.59 1ng1A1 TYR 283 HA -0.09 0.26 0.94 -0.75 4.56 4.91 1ng1A1 TYR 283 HB2 -0.13 -0.01 0.17 -0.04 3.06 3.05 1ng1A1 TYR 283 HB3 -0.08 -0.20 0.07 -0.04 2.98 2.73 1ng1A1 TYR 283 HD2 -0.03 -0.03 0.00 -0.04 7.15 7.05 1ng1A1 TYR 283 HE2 0.02 0.00 -0.05 -0.04 6.85 6.79 1ng1A1 PRO 284 HA -0.15 0.05 0.29 -0.51 4.44 4.13 1ng1A1 PRO 284 HB2 0.02 0.24 -0.04 -0.04 2.28 2.46 1ng1A1 PRO 284 HB3 0.05 -0.01 -0.26 -0.04 2.02 1.76 1ng1A1 PRO 284 HG2 0.10 0.16 -0.76 -0.04 2.03 1.48 1ng1A1 PRO 284 HG3 0.23 0.21 -0.25 -0.04 2.03 2.18 1ng1A1 PRO 284 HD2 0.10 -0.00 0.08 -0.04 3.68 3.81 1ng1A1 PRO 284 HD3 0.07 0.37 -0.11 -0.04 3.65 3.94 1ng1A1 GLU 285 H 0.03 0.20 -0.10 -0.55 8.60 8.19 1ng1A1 GLU 285 HA -0.01 0.08 0.40 -0.75 4.29 4.01 1ng1A1 GLU 285 HB2 0.05 -0.03 0.03 -0.04 2.09 2.11 1ng1A1 GLU 285 HB3 0.16 0.02 0.00 -0.04 1.99 2.13 1ng1A1 GLU 285 HG2 0.05 0.00 0.02 -0.04 2.34 2.37 1ng1A1 GLU 285 HG3 0.04 0.13 0.11 -0.04 2.34 2.58 1ng1A1 ARG 286 H 0.02 0.10 -0.27 -0.55 8.46 7.76 1ng1A1 ARG 286 HA 0.02 0.07 0.44 -0.75 4.34 4.11 1ng1A1 ARG 286 HB2 -0.07 -0.03 0.08 -0.04 1.90 1.84 1ng1A1 ARG 286 HB3 0.03 0.08 0.11 -0.04 1.80 1.97 1ng1A1 ARG 286 HG2 -0.01 0.01 -0.09 -0.04 1.67 1.53 1ng1A1 ARG 286 HG3 -0.05 -0.00 0.01 -0.04 1.67 1.58 1ng1A1 ARG 286 HD2 -0.10 0.00 -0.01 -0.04 3.22 3.07 1ng1A1 ARG 286 HD3 0.08 0.01 -0.03 -0.04 3.22 3.24 1ng1A1 LEU 287 H -0.07 0.66 -0.05 -0.55 8.37 8.36 1ng1A1 LEU 287 HA -0.05 0.03 0.37 -0.75 4.35 3.95 1ng1A1 LEU 287 HB2 -0.24 -0.02 0.05 -0.04 1.64 1.39 1ng1A1 LEU 287 HB3 -0.14 0.11 0.05 -0.04 1.64 1.62 1ng1A1 LEU 287 HG 0.09 0.01 -0.22 -0.04 1.64 1.49 1ng1A1 LEU 287 HD13 -0.16 -0.02 -0.02 -0.04 0.93 0.70 1ng1A1 LEU 287 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.81 1ng1A1 ALA 288 H -0.01 0.60 -0.17 -0.55 8.40 8.27 1ng1A1 ALA 288 HA 0.05 0.00 0.36 -0.75 4.34 4.00 1ng1A1 ALA 288 HB3 -0.19 0.03 0.03 -0.04 1.41 1.24 1ng1A1 GLY 289 H 0.18 0.48 -0.24 -0.55 8.43 8.30 1ng1A1 GLY 289 HA2 0.20 -0.01 0.34 -0.51 4.01 4.03 1ng1A1 GLY 289 HA3 0.12 0.06 0.29 -0.51 4.01 3.97 1ng1A1 ARG 290 H 0.04 0.46 -0.20 -0.55 8.46 8.22 1ng1A1 ARG 290 HA 0.02 0.08 0.42 -0.75 4.34 4.11 1ng1A1 ARG 290 HB2 -0.01 0.06 0.14 -0.04 1.90 2.05 1ng1A1 ARG 290 HB3 -0.02 0.01 -0.00 -0.04 1.80 1.75 1ng1A1 ARG 290 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.59 1ng1A1 ARG 290 HG3 -0.00 0.40 0.04 -0.04 1.67 2.07 1ng1A1 ARG 290 HD2 -0.04 -0.08 -0.14 -0.04 3.22 2.91 1ng1A1 ARG 290 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.12 1ng1A1 ILE 291 H 0.06 0.61 -0.06 -0.55 8.25 8.31 1ng1A1 ILE 291 HA 0.07 0.12 0.39 -0.75 4.18 4.01 1ng1A1 ILE 291 HB 0.12 0.09 0.11 -0.04 1.89 2.16 1ng1A1 ILE 291 HG12 0.26 0.06 -0.00 -0.04 1.49 1.77 1ng1A1 ILE 291 HG13 0.09 0.10 0.06 -0.04 1.21 1.42 1ng1A1 ILE 291 HG23 0.13 -0.03 -0.15 -0.04 0.93 0.84 1ng1A1 ILE 291 HD13 0.29 -0.06 -0.13 -0.04 0.88 0.94 1ng1A1 LEU 292 H 0.09 0.36 -0.45 -0.55 8.37 7.83 1ng1A1 LEU 292 HA 0.07 0.08 0.54 -0.75 4.35 4.28 1ng1A1 LEU 292 HB2 0.11 0.06 0.01 -0.04 1.64 1.78 1ng1A1 LEU 292 HB3 0.08 -0.08 0.07 -0.04 1.64 1.68 1ng1A1 LEU 292 HG 0.14 0.11 -0.05 -0.04 1.64 1.81 1ng1A1 LEU 292 HD13 0.21 -0.02 -0.14 -0.04 0.93 0.94 1ng1A1 LEU 292 HD23 0.12 -0.01 -0.13 -0.04 0.89 0.82 1ng1A1 GLY 293 H 0.04 0.55 -0.61 -0.55 8.43 7.86 1ng1A1 GLY 293 HA2 0.02 0.05 0.29 -0.51 4.01 3.87 1ng1A1 GLY 293 HA3 0.02 -0.04 0.40 -0.51 4.01 3.88 1ng1A1 MET 294 H 0.03 0.74 -0.02 -0.55 8.47 8.67 1ng1A1 MET 294 HA -0.01 0.17 0.56 -0.75 4.52 4.49 1ng1A1 MET 294 HB2 0.02 0.06 0.06 -0.04 2.15 2.25 1ng1A1 MET 294 HB3 -0.03 -0.08 0.01 -0.04 2.03 1.89 1ng1A1 MET 294 HG2 -0.02 -0.00 -0.12 -0.04 2.63 2.45 1ng1A1 MET 294 HG3 0.02 0.08 -0.23 -0.04 2.56 2.39 1ng1A1 MET 294 HE3 -0.04 -0.00 -0.10 -0.04 2.10 1.92