============================================================================= 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 34.945 42.116 17.860 -99.200 -91.000 PHE 51 1.000 29.827 34.738 9.393 -99.200 -91.000 TYR 79 0.840 23.577 43.595 8.789 -99.200 -91.000 TRP 101 1.040 19.289 43.337 37.582 -99.200 -91.000 TRP6 101 1.020 19.915 44.856 35.875 -99.200 -91.000 PHE 102 1.000 22.810 37.047 43.458 -99.200 -91.000 TYR 121 0.840 23.236 52.225 30.640 -99.200 -91.000 TYR 122 0.840 20.597 49.748 34.044 -99.200 -91.000 PHE 233 1.000 30.668 31.601 37.387 -99.200 -91.000 HIS 261 0.900 27.185 26.383 18.756 -99.200 -91.000 TYR 268 0.840 20.676 40.744 29.527 -99.200 -91.000 PHE 269 1.000 24.009 46.723 30.361 -99.200 -91.000 PHE 282 1.000 27.094 42.412 21.651 -99.200 -91.000 TYR 283 0.840 22.968 49.512 21.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ng1A1 MET 1 HA -0.16 -0.01 0.23 -0.75 4.52 3.82 3ng1A1 MET 1 HB2 -0.95 -0.01 0.00 -0.04 2.15 1.15 3ng1A1 MET 1 HB3 -0.33 -0.05 -0.05 -0.04 2.03 1.55 3ng1A1 MET 1 HG2 -0.44 0.02 -0.01 -0.04 2.63 2.16 3ng1A1 MET 1 HG3 -1.52 -0.03 -0.19 -0.04 2.56 0.78 3ng1A1 MET 1 HE3 -0.17 -0.01 -0.10 -0.04 2.10 1.77 3ng1A1 PHE 2 H 0.15 0.58 0.26 -0.55 8.34 8.77 3ng1A1 PHE 2 HA 0.01 0.17 0.06 -0.75 4.62 4.10 3ng1A1 PHE 2 HB2 0.02 0.17 0.27 -0.04 3.15 3.57 3ng1A1 PHE 2 HB3 0.01 0.05 0.15 -0.04 3.06 3.24 3ng1A1 PHE 2 HD2 0.03 0.01 -0.32 -0.04 7.28 6.96 3ng1A1 PHE 2 HE2 0.06 -0.05 -0.09 -0.04 7.38 7.26 3ng1A1 PHE 2 HZ 0.10 -0.07 -0.05 -0.04 7.32 7.25 3ng1A1 GLN 3 H 0.08 0.06 0.03 -0.55 8.47 8.10 3ng1A1 GLN 3 HA 0.05 0.18 0.35 -0.75 4.36 4.18 3ng1A1 GLN 3 HB2 0.04 -0.10 0.14 -0.04 2.15 2.19 3ng1A1 GLN 3 HB3 0.03 -0.00 -0.05 -0.04 2.02 1.95 3ng1A1 GLN 3 HG2 0.01 -0.02 0.00 -0.04 2.40 2.35 3ng1A1 GLN 3 HG3 0.01 0.08 -0.00 -0.04 2.39 2.44 3ng1A1 GLN 3 HE21 -0.02 0.07 -0.00 -0.04 6.97 6.97 3ng1A1 GLN 3 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 3ng1A1 GLN 4 H 0.07 0.11 -0.01 -0.55 8.47 8.10 3ng1A1 GLN 4 HA 0.03 0.05 0.42 -0.75 4.36 4.11 3ng1A1 GLN 4 HB2 0.03 -0.06 0.09 -0.04 2.15 2.17 3ng1A1 GLN 4 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 3ng1A1 GLN 4 HG2 0.01 0.03 -0.17 -0.04 2.40 2.22 3ng1A1 GLN 4 HG3 0.01 -0.01 0.01 -0.04 2.39 2.37 3ng1A1 GLN 4 HE21 -0.00 0.05 -0.03 -0.04 6.97 6.95 3ng1A1 GLN 4 HE22 -0.00 0.00 -0.11 -0.04 7.69 7.54 3ng1A1 LEU 5 H 0.06 0.25 -0.06 -0.55 8.37 8.08 3ng1A1 LEU 5 HA -0.00 -0.02 0.36 -0.75 4.35 3.93 3ng1A1 LEU 5 HB2 -0.03 -0.01 0.17 -0.04 1.64 1.73 3ng1A1 LEU 5 HB3 0.09 0.14 0.19 -0.04 1.64 2.02 3ng1A1 LEU 5 HG 0.01 0.03 -0.26 -0.04 1.64 1.37 3ng1A1 LEU 5 HD13 -0.10 -0.03 -0.09 -0.04 0.93 0.67 3ng1A1 LEU 5 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.71 3ng1A1 SER 6 H 0.10 0.80 -0.05 -0.55 8.46 8.76 3ng1A1 SER 6 HA 0.07 0.06 0.45 -0.75 4.49 4.31 3ng1A1 SER 6 HB2 0.06 -0.04 0.24 -0.04 3.95 4.17 3ng1A1 SER 6 HB3 0.05 -0.00 0.09 -0.04 3.93 4.03 3ng1A1 ALA 7 H 0.04 0.60 -0.05 -0.55 8.40 8.44 3ng1A1 ALA 7 HA 0.02 0.01 0.39 -0.75 4.34 4.01 3ng1A1 ALA 7 HB3 0.02 0.00 0.13 -0.04 1.41 1.53 3ng1A1 ARG 8 H 0.02 0.61 -0.08 -0.55 8.46 8.45 3ng1A1 ARG 8 HA 0.01 -0.04 0.38 -0.75 4.34 3.94 3ng1A1 ARG 8 HB2 -0.00 0.11 0.15 -0.04 1.90 2.11 3ng1A1 ARG 8 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.70 3ng1A1 ARG 8 HG2 0.00 -0.08 0.04 -0.04 1.67 1.59 3ng1A1 ARG 8 HG3 0.00 0.30 0.04 -0.04 1.67 1.98 3ng1A1 ARG 8 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3ng1A1 ARG 8 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.13 3ng1A1 LEU 9 H 0.02 0.77 -0.05 -0.55 8.37 8.56 3ng1A1 LEU 9 HA 0.02 -0.06 0.39 -0.75 4.35 3.94 3ng1A1 LEU 9 HB2 0.05 0.25 0.15 -0.04 1.64 2.04 3ng1A1 LEU 9 HB3 0.06 -0.07 -0.03 -0.04 1.64 1.56 3ng1A1 LEU 9 HG -0.00 0.16 0.03 -0.04 1.64 1.78 3ng1A1 LEU 9 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.83 3ng1A1 LEU 9 HD23 -0.02 -0.04 -0.00 -0.04 0.89 0.79 3ng1A1 GLN 10 H 0.03 0.67 -0.10 -0.55 8.47 8.53 3ng1A1 GLN 10 HA 0.03 -0.01 0.44 -0.75 4.36 4.06 3ng1A1 GLN 10 HB2 0.03 0.13 0.13 -0.04 2.15 2.39 3ng1A1 GLN 10 HB3 0.02 -0.09 0.01 -0.04 2.02 1.92 3ng1A1 GLN 10 HG2 0.04 -0.04 -0.06 -0.04 2.40 2.29 3ng1A1 GLN 10 HG3 0.04 0.21 0.10 -0.04 2.39 2.70 3ng1A1 GLN 10 HE21 0.03 -0.07 -0.09 -0.04 6.97 6.80 3ng1A1 GLN 10 HE22 0.05 0.38 0.03 -0.04 7.69 8.11 3ng1A1 GLU 11 H 0.02 0.54 -0.18 -0.55 8.60 8.44 3ng1A1 GLU 11 HA 0.01 0.03 0.51 -0.75 4.29 4.09 3ng1A1 GLU 11 HB2 0.01 0.06 0.08 -0.04 2.09 2.21 3ng1A1 GLU 11 HB3 0.01 0.07 0.12 -0.04 1.99 2.15 3ng1A1 GLU 11 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 3ng1A1 GLU 11 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.26 3ng1A1 ALA 12 H 0.02 0.61 -0.09 -0.55 8.40 8.39 3ng1A1 ALA 12 HA 0.01 0.01 0.48 -0.75 4.34 4.09 3ng1A1 ALA 12 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 3ng1A1 ILE 13 H 0.03 0.56 -0.12 -0.55 8.25 8.17 3ng1A1 ILE 13 HA 0.03 -0.01 0.40 -0.75 4.18 3.84 3ng1A1 ILE 13 HB 0.03 0.11 0.09 -0.04 1.89 2.09 3ng1A1 ILE 13 HG12 0.05 -0.12 -0.05 -0.04 1.49 1.33 3ng1A1 ILE 13 HG13 0.05 0.53 0.12 -0.04 1.21 1.87 3ng1A1 ILE 13 HG23 0.03 -0.05 -0.09 -0.04 0.93 0.78 3ng1A1 ILE 13 HD13 0.07 -0.03 -0.11 -0.04 0.88 0.77 3ng1A1 GLY 14 H 0.02 0.49 -0.28 -0.55 8.43 8.11 3ng1A1 GLY 14 HA2 0.01 -0.04 0.39 -0.51 4.01 3.86 3ng1A1 GLY 14 HA3 0.01 0.12 0.31 -0.51 4.01 3.95 3ng1A1 ARG 15 H 0.01 0.36 -0.51 -0.55 8.46 7.76 3ng1A1 ARG 15 HA 0.01 0.05 0.38 -0.75 4.34 4.03 3ng1A1 ARG 15 HB2 0.01 0.16 0.06 -0.04 1.90 2.10 3ng1A1 ARG 15 HB3 0.01 -0.09 0.07 -0.04 1.80 1.74 3ng1A1 ARG 15 HG2 0.01 -0.07 0.05 -0.04 1.67 1.62 3ng1A1 ARG 15 HG3 0.01 0.35 0.15 -0.04 1.67 2.13 3ng1A1 ARG 15 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 3ng1A1 ARG 15 HD3 0.01 0.02 0.05 -0.04 3.22 3.26 3ng1A1 LEU 16 H 0.01 0.39 -0.57 -0.55 8.37 7.66 3ng1A1 LEU 16 HA 0.01 0.14 0.64 -0.75 4.35 4.38 3ng1A1 LEU 16 HB2 0.01 0.06 -0.01 -0.04 1.64 1.66 3ng1A1 LEU 16 HB3 0.01 -0.12 0.04 -0.04 1.64 1.52 3ng1A1 LEU 16 HG 0.01 0.12 -0.04 -0.04 1.64 1.69 3ng1A1 LEU 16 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.81 3ng1A1 LEU 16 HD23 0.01 0.02 -0.24 -0.04 0.89 0.64 3ng1A1 ARG 17 H 0.01 0.66 -0.30 -0.55 8.46 8.28 3ng1A1 ARG 17 HA 0.01 -0.01 0.91 -0.75 4.34 4.49 3ng1A1 ARG 17 HB2 0.01 -0.05 0.05 -0.04 1.90 1.87 3ng1A1 ARG 17 HB3 0.01 0.17 0.12 -0.04 1.80 2.06 3ng1A1 ARG 17 HG2 0.00 0.04 -0.08 -0.04 1.67 1.59 3ng1A1 ARG 17 HG3 0.00 -0.13 0.08 -0.04 1.67 1.58 3ng1A1 ARG 17 HD2 0.01 0.06 -0.01 -0.04 3.22 3.23 3ng1A1 ARG 17 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 3ng1A1 GLY 18 H 0.00 0.07 0.18 -0.55 8.43 8.14 3ng1A1 GLY 18 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 3ng1A1 GLY 18 HA3 0.00 0.08 0.39 -0.51 4.01 3.97 3ng1A1 ARG 19 H 0.00 0.15 -0.19 -0.55 8.46 7.87 3ng1A1 ARG 19 HA 0.00 0.10 0.64 -0.75 4.34 4.33 3ng1A1 ARG 19 HB2 0.00 -0.07 0.12 -0.04 1.90 1.91 3ng1A1 ARG 19 HB3 0.00 0.13 -0.30 -0.04 1.80 1.59 3ng1A1 ARG 19 HG2 0.00 0.05 -0.35 -0.04 1.67 1.34 3ng1A1 ARG 19 HG3 0.00 0.11 -0.20 -0.04 1.67 1.53 3ng1A1 ARG 19 HD2 0.00 -0.09 0.01 -0.04 3.22 3.10 3ng1A1 ARG 19 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.15 3ng1A1 GLY 20 H 0.00 -0.01 0.04 -0.55 8.43 7.92 3ng1A1 GLY 20 HA2 0.00 0.00 0.37 -0.51 4.01 3.87 3ng1A1 GLY 20 HA3 0.00 0.05 0.43 -0.51 4.01 3.99 3ng1A1 ARG 21 H 0.00 0.01 0.17 -0.55 8.46 8.09 3ng1A1 ARG 21 HA 0.00 0.16 0.45 -0.75 4.34 4.20 3ng1A1 ARG 21 HB2 0.00 -0.10 0.12 -0.04 1.90 1.88 3ng1A1 ARG 21 HB3 0.00 0.17 0.04 -0.04 1.80 1.97 3ng1A1 ARG 21 HG2 0.00 0.23 -0.21 -0.04 1.67 1.65 3ng1A1 ARG 21 HG3 0.00 -0.14 0.03 -0.04 1.67 1.53 3ng1A1 ARG 21 HD2 0.00 -0.09 0.02 -0.04 3.22 3.12 3ng1A1 ARG 21 HD3 0.00 0.09 0.05 -0.04 3.22 3.33 3ng1A1 ILE 22 H 0.00 0.16 0.24 -0.55 8.25 8.10 3ng1A1 ILE 22 HA 0.00 0.20 0.87 -0.75 4.18 4.49 3ng1A1 ILE 22 HB 0.01 -0.15 0.08 -0.04 1.89 1.78 3ng1A1 ILE 22 HG12 0.01 0.05 0.08 -0.04 1.49 1.58 3ng1A1 ILE 22 HG13 0.00 -0.01 0.06 -0.04 1.21 1.23 3ng1A1 ILE 22 HG23 0.01 0.05 -0.04 -0.04 0.93 0.91 3ng1A1 ILE 22 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 3ng1A1 THR 23 H 0.00 0.06 0.18 -0.55 8.28 7.98 3ng1A1 THR 23 HA 0.00 0.31 0.77 -0.75 4.39 4.72 3ng1A1 THR 23 HB 0.00 -0.09 0.23 -0.04 4.32 4.43 3ng1A1 THR 23 HG23 0.00 0.07 0.00 -0.04 1.22 1.26 3ng1A1 GLU 24 H 0.00 0.23 0.20 -0.55 8.60 8.49 3ng1A1 GLU 24 HA 0.01 0.15 0.48 -0.75 4.29 4.17 3ng1A1 GLU 24 HB2 0.00 0.07 0.16 -0.04 2.09 2.28 3ng1A1 GLU 24 HB3 0.00 -0.00 0.10 -0.04 1.99 2.05 3ng1A1 GLU 24 HG2 0.00 -0.01 -0.06 -0.04 2.34 2.23 3ng1A1 GLU 24 HG3 0.00 0.02 0.08 -0.04 2.34 2.40 3ng1A1 GLU 25 H 0.00 0.10 -0.05 -0.55 8.60 8.11 3ng1A1 GLU 25 HA 0.00 0.12 0.48 -0.75 4.29 4.14 3ng1A1 GLU 25 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 3ng1A1 GLU 25 HB3 0.00 0.08 -0.00 -0.04 1.99 2.03 3ng1A1 GLU 25 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 3ng1A1 GLU 25 HG3 0.00 0.07 0.02 -0.04 2.34 2.40 3ng1A1 ASP 26 H 0.01 -0.00 -0.36 -0.55 8.40 7.49 3ng1A1 ASP 26 HA 0.01 0.12 0.41 -0.75 4.63 4.41 3ng1A1 ASP 26 HB2 0.01 0.07 0.16 -0.04 2.71 2.91 3ng1A1 ASP 26 HB3 0.01 0.15 -0.02 -0.04 2.70 2.79 3ng1A1 LEU 27 H 0.01 0.37 -0.27 -0.55 8.37 7.94 3ng1A1 LEU 27 HA 0.01 0.08 0.38 -0.75 4.35 4.07 3ng1A1 LEU 27 HB2 0.01 0.05 0.04 -0.04 1.64 1.69 3ng1A1 LEU 27 HB3 0.01 0.10 0.18 -0.04 1.64 1.89 3ng1A1 LEU 27 HG 0.01 -0.02 -0.26 -0.04 1.64 1.33 3ng1A1 LEU 27 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 3ng1A1 LEU 27 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 3ng1A1 LYS 28 H 0.01 0.56 -0.08 -0.55 8.42 8.35 3ng1A1 LYS 28 HA 0.01 0.00 0.39 -0.75 4.32 3.97 3ng1A1 LYS 28 HB2 0.01 0.01 0.18 -0.04 1.87 2.03 3ng1A1 LYS 28 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.71 3ng1A1 LYS 28 HG2 0.01 -0.03 0.02 -0.04 1.46 1.43 3ng1A1 LYS 28 HG3 0.01 0.06 0.06 -0.04 1.46 1.55 3ng1A1 LYS 28 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.52 3ng1A1 LYS 28 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.62 3ng1A1 LYS 28 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3ng1A1 LYS 28 HE3 0.00 -0.06 -0.09 -0.04 2.99 2.80 3ng1A1 ALA 29 H 0.01 0.55 -0.27 -0.55 8.40 8.14 3ng1A1 ALA 29 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 3ng1A1 ALA 29 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 3ng1A1 THR 30 H 0.01 0.41 -0.26 -0.55 8.28 7.89 3ng1A1 THR 30 HA 0.01 0.04 0.44 -0.75 4.39 4.13 3ng1A1 THR 30 HB 0.02 0.12 0.15 -0.04 4.32 4.57 3ng1A1 THR 30 HG23 0.03 -0.04 -0.30 -0.04 1.22 0.87 3ng1A1 LEU 31 H 0.02 0.55 -0.08 -0.55 8.37 8.31 3ng1A1 LEU 31 HA 0.04 0.01 0.40 -0.75 4.35 4.05 3ng1A1 LEU 31 HB2 0.02 0.10 0.17 -0.04 1.64 1.88 3ng1A1 LEU 31 HB3 0.03 -0.06 0.00 -0.04 1.64 1.57 3ng1A1 LEU 31 HG 0.02 0.20 0.00 -0.04 1.64 1.82 3ng1A1 LEU 31 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 3ng1A1 LEU 31 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.85 3ng1A1 ARG 32 H 0.01 0.60 -0.22 -0.55 8.46 8.30 3ng1A1 ARG 32 HA 0.00 -0.02 0.45 -0.75 4.34 4.02 3ng1A1 ARG 32 HB2 0.00 0.24 0.18 -0.04 1.90 2.28 3ng1A1 ARG 32 HB3 -0.00 -0.06 -0.01 -0.04 1.80 1.69 3ng1A1 ARG 32 HG2 0.00 -0.07 0.03 -0.04 1.67 1.60 3ng1A1 ARG 32 HG3 0.01 0.09 0.04 -0.04 1.67 1.76 3ng1A1 ARG 32 HD2 0.00 0.02 0.00 -0.04 3.22 3.20 3ng1A1 ARG 32 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.12 3ng1A1 GLU 33 H 0.01 0.45 -0.19 -0.55 8.60 8.32 3ng1A1 GLU 33 HA -0.01 -0.01 0.42 -0.75 4.29 3.94 3ng1A1 GLU 33 HB2 0.01 0.18 0.21 -0.04 2.09 2.44 3ng1A1 GLU 33 HB3 0.00 -0.02 0.00 -0.04 1.99 1.93 3ng1A1 GLU 33 HG2 0.00 -0.08 0.03 -0.04 2.34 2.25 3ng1A1 GLU 33 HG3 0.00 0.16 0.07 -0.04 2.34 2.53 3ng1A1 ILE 34 H 0.01 0.50 -0.21 -0.55 8.25 8.00 3ng1A1 ILE 34 HA -0.01 0.04 0.40 -0.75 4.18 3.85 3ng1A1 ILE 34 HB 0.04 0.15 0.20 -0.04 1.89 2.23 3ng1A1 ILE 34 HG12 0.05 -0.02 0.02 -0.04 1.49 1.50 3ng1A1 ILE 34 HG13 0.04 0.22 0.03 -0.04 1.21 1.45 3ng1A1 ILE 34 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.81 3ng1A1 ILE 34 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.81 3ng1A1 ARG 35 H -0.00 0.61 -0.09 -0.55 8.46 8.42 3ng1A1 ARG 35 HA -0.06 -0.01 0.38 -0.75 4.34 3.90 3ng1A1 ARG 35 HB2 -0.00 0.04 0.14 -0.04 1.90 2.04 3ng1A1 ARG 35 HB3 -0.01 0.14 0.22 -0.04 1.80 2.11 3ng1A1 ARG 35 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.58 3ng1A1 ARG 35 HG3 -0.03 -0.03 -0.24 -0.04 1.67 1.34 3ng1A1 ARG 35 HD2 -0.04 -0.06 0.00 -0.04 3.22 3.08 3ng1A1 ARG 35 HD3 -0.01 0.05 -0.03 -0.04 3.22 3.19 3ng1A1 ARG 36 H -0.02 0.76 -0.05 -0.55 8.46 8.60 3ng1A1 ARG 36 HA -0.03 -0.05 0.37 -0.75 4.34 3.88 3ng1A1 ARG 36 HB2 -0.02 0.05 0.12 -0.04 1.90 2.01 3ng1A1 ARG 36 HB3 -0.02 0.14 0.13 -0.04 1.80 2.01 3ng1A1 ARG 36 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.59 3ng1A1 ARG 36 HG3 -0.02 -0.06 -0.06 -0.04 1.67 1.49 3ng1A1 ARG 36 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 3ng1A1 ARG 36 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.15 3ng1A1 ALA 37 H -0.05 0.55 -0.42 -0.55 8.40 7.94 3ng1A1 ALA 37 HA -0.04 -0.03 0.41 -0.75 4.34 3.92 3ng1A1 ALA 37 HB3 -0.05 0.06 0.09 -0.04 1.41 1.46 3ng1A1 LEU 38 H -0.13 0.67 0.01 -0.55 8.37 8.36 3ng1A1 LEU 38 HA -0.19 0.00 0.39 -0.75 4.35 3.80 3ng1A1 LEU 38 HB2 -0.18 0.15 0.16 -0.04 1.64 1.73 3ng1A1 LEU 38 HB3 -0.24 -0.12 -0.02 -0.04 1.64 1.22 3ng1A1 LEU 38 HG -0.36 0.22 0.05 -0.04 1.64 1.51 3ng1A1 LEU 38 HD13 -0.71 -0.03 -0.03 -0.04 0.93 0.13 3ng1A1 LEU 38 HD23 -0.64 -0.02 -0.06 -0.04 0.89 0.14 3ng1A1 MET 39 H -0.08 0.65 -0.19 -0.55 8.47 8.30 3ng1A1 MET 39 HA -0.07 0.01 0.42 -0.75 4.52 4.13 3ng1A1 MET 39 HB2 -0.04 0.15 0.12 -0.04 2.15 2.34 3ng1A1 MET 39 HB3 -0.04 -0.07 0.02 -0.04 2.03 1.90 3ng1A1 MET 39 HG2 -0.06 0.26 0.00 -0.04 2.63 2.80 3ng1A1 MET 39 HG3 -0.04 -0.05 -0.08 -0.04 2.56 2.35 3ng1A1 MET 39 HE3 -0.07 0.01 -0.18 -0.04 2.10 1.81 3ng1A1 ASP 40 H -0.05 0.57 -0.18 -0.55 8.40 8.19 3ng1A1 ASP 40 HA -0.03 0.02 0.51 -0.75 4.63 4.38 3ng1A1 ASP 40 HB2 -0.04 0.15 0.16 -0.04 2.71 2.94 3ng1A1 ASP 40 HB3 -0.02 -0.09 0.08 -0.04 2.70 2.62 3ng1A1 ALA 41 H -0.08 0.40 -0.48 -0.55 8.40 7.70 3ng1A1 ALA 41 HA -0.05 0.03 0.66 -0.75 4.34 4.23 3ng1A1 ALA 41 HB3 -0.12 0.01 0.00 -0.04 1.41 1.27 3ng1A1 ASP 42 H -0.05 0.38 -0.60 -0.55 8.40 7.58 3ng1A1 ASP 42 HA -0.05 0.14 0.30 -0.75 4.63 4.27 3ng1A1 ASP 42 HB2 -0.03 0.07 -0.11 -0.04 2.71 2.59 3ng1A1 ASP 42 HB3 -0.05 -0.07 0.21 -0.04 2.70 2.75 3ng1A1 VAL 43 H -0.09 0.45 -0.10 -0.55 8.24 7.95 3ng1A1 VAL 43 HA -0.09 0.07 0.65 -0.75 4.13 4.01 3ng1A1 VAL 43 HB -0.13 0.12 -0.07 -0.04 2.12 2.00 3ng1A1 VAL 43 HG13 -0.12 0.02 -0.21 -0.04 0.97 0.62 3ng1A1 VAL 43 HG23 -0.17 -0.01 -0.15 -0.04 0.95 0.58 3ng1A1 ASN 44 H -0.06 0.16 0.13 -0.55 8.53 8.21 3ng1A1 ASN 44 HA -0.05 0.05 0.39 -0.75 4.76 4.40 3ng1A1 ASN 44 HB2 -0.02 0.10 0.17 -0.04 2.88 3.09 3ng1A1 ASN 44 HB3 -0.09 0.00 0.16 -0.04 2.79 2.82 3ng1A1 ASN 44 HD21 0.07 0.06 0.02 -0.04 7.03 7.13 3ng1A1 ASN 44 HD22 0.03 0.06 0.05 -0.04 7.74 7.84 3ng1A1 LEU 45 H -0.05 0.16 0.18 -0.55 8.37 8.11 3ng1A1 LEU 45 HA -0.06 0.15 0.36 -0.75 4.35 4.04 3ng1A1 LEU 45 HB2 -0.04 0.04 0.16 -0.04 1.64 1.77 3ng1A1 LEU 45 HB3 -0.04 -0.02 0.08 -0.04 1.64 1.62 3ng1A1 LEU 45 HG -0.03 -0.02 -0.07 -0.04 1.64 1.47 3ng1A1 LEU 45 HD13 -0.03 0.02 0.02 -0.04 0.93 0.89 3ng1A1 LEU 45 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.83 3ng1A1 GLU 46 H -0.15 0.12 -0.07 -0.55 8.60 7.95 3ng1A1 GLU 46 HA -0.09 0.09 0.44 -0.75 4.29 3.98 3ng1A1 GLU 46 HB2 -0.14 0.02 0.09 -0.04 2.09 2.02 3ng1A1 GLU 46 HB3 -0.73 -0.00 0.03 -0.04 1.99 1.25 3ng1A1 GLU 46 HG2 0.06 0.07 -0.01 -0.04 2.34 2.42 3ng1A1 GLU 46 HG3 -0.12 0.03 -0.13 -0.04 2.34 2.08 3ng1A1 VAL 47 H -0.27 0.04 -0.32 -0.55 8.24 7.13 3ng1A1 VAL 47 HA -0.08 0.08 0.37 -0.75 4.13 3.74 3ng1A1 VAL 47 HB -0.09 0.10 0.06 -0.04 2.12 2.15 3ng1A1 VAL 47 HG13 0.03 0.04 -0.13 -0.04 0.97 0.87 3ng1A1 VAL 47 HG23 -0.14 -0.01 0.08 -0.04 0.95 0.85 3ng1A1 ALA 48 H -0.08 0.60 -0.19 -0.55 8.40 8.18 3ng1A1 ALA 48 HA -0.06 0.02 0.35 -0.75 4.34 3.89 3ng1A1 ALA 48 HB3 -0.08 0.02 -0.05 -0.04 1.41 1.27 3ng1A1 ARG 49 H -0.03 0.48 -0.24 -0.55 8.46 8.12 3ng1A1 ARG 49 HA 0.01 0.02 0.44 -0.75 4.34 4.05 3ng1A1 ARG 49 HB2 -0.02 0.10 0.23 -0.04 1.90 2.17 3ng1A1 ARG 49 HB3 -0.00 -0.03 -0.03 -0.04 1.80 1.69 3ng1A1 ARG 49 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 3ng1A1 ARG 49 HG3 -0.02 0.07 0.03 -0.04 1.67 1.71 3ng1A1 ARG 49 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 3ng1A1 ARG 49 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.15 3ng1A1 ASP 50 H 0.00 0.65 0.02 -0.55 8.40 8.52 3ng1A1 ASP 50 HA 0.01 -0.02 0.38 -0.75 4.63 4.25 3ng1A1 ASP 50 HB2 0.02 0.10 0.15 -0.04 2.71 2.94 3ng1A1 ASP 50 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 3ng1A1 PHE 51 H 0.17 0.61 -0.28 -0.55 8.34 8.28 3ng1A1 PHE 51 HA -0.02 0.01 0.36 -0.75 4.62 4.21 3ng1A1 PHE 51 HB2 -0.04 0.24 0.13 -0.04 3.15 3.44 3ng1A1 PHE 51 HB3 -0.03 0.02 0.17 -0.04 3.06 3.18 3ng1A1 PHE 51 HD2 -0.02 0.01 -0.22 -0.04 7.28 7.01 3ng1A1 PHE 51 HE2 -0.02 -0.01 -0.13 -0.04 7.38 7.19 3ng1A1 PHE 51 HZ -0.01 0.06 -0.06 -0.04 7.32 7.26 3ng1A1 VAL 52 H 0.24 0.54 -0.01 -0.55 8.24 8.46 3ng1A1 VAL 52 HA 0.19 -0.02 0.38 -0.75 4.13 3.93 3ng1A1 VAL 52 HB 0.07 0.12 0.16 -0.04 2.12 2.43 3ng1A1 VAL 52 HG13 0.05 -0.03 -0.08 -0.04 0.97 0.87 3ng1A1 VAL 52 HG23 0.08 0.00 0.06 -0.04 0.95 1.05 3ng1A1 GLU 53 H 0.05 0.66 -0.27 -0.55 8.60 8.50 3ng1A1 GLU 53 HA 0.02 -0.04 0.38 -0.75 4.29 3.89 3ng1A1 GLU 53 HB2 0.02 0.11 0.08 -0.04 2.09 2.25 3ng1A1 GLU 53 HB3 0.01 0.08 0.13 -0.04 1.99 2.18 3ng1A1 GLU 53 HG2 0.01 -0.06 0.05 -0.04 2.34 2.29 3ng1A1 GLU 53 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.27 3ng1A1 ARG 54 H -0.02 0.72 0.01 -0.55 8.46 8.61 3ng1A1 ARG 54 HA -0.02 -0.03 0.53 -0.75 4.34 4.06 3ng1A1 ARG 54 HB2 -0.06 -0.06 0.07 -0.04 1.90 1.80 3ng1A1 ARG 54 HB3 -0.04 -0.01 0.11 -0.04 1.80 1.81 3ng1A1 ARG 54 HG2 -0.10 0.31 0.18 -0.04 1.67 2.02 3ng1A1 ARG 54 HG3 -0.17 0.05 0.03 -0.04 1.67 1.54 3ng1A1 ARG 54 HD2 -0.10 -0.02 -0.03 -0.04 3.22 3.04 3ng1A1 ARG 54 HD3 -0.23 -0.05 0.02 -0.04 3.22 2.92 3ng1A1 VAL 55 H -0.04 0.50 -0.20 -0.55 8.24 7.96 3ng1A1 VAL 55 HA -0.05 0.04 0.32 -0.75 4.13 3.68 3ng1A1 VAL 55 HB 0.04 0.10 0.13 -0.04 2.12 2.35 3ng1A1 VAL 55 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.77 3ng1A1 VAL 55 HG23 -0.09 0.08 -0.10 -0.04 0.95 0.79 3ng1A1 ARG 56 H 0.01 0.55 -0.14 -0.55 8.46 8.32 3ng1A1 ARG 56 HA 0.01 0.02 0.44 -0.75 4.34 4.07 3ng1A1 ARG 56 HB2 0.02 -0.01 0.08 -0.04 1.90 1.95 3ng1A1 ARG 56 HB3 0.01 0.17 0.19 -0.04 1.80 2.13 3ng1A1 ARG 56 HG2 0.01 -0.01 -0.38 -0.04 1.67 1.25 3ng1A1 ARG 56 HG3 0.01 -0.07 -0.03 -0.04 1.67 1.54 3ng1A1 ARG 56 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.10 3ng1A1 ARG 56 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 3ng1A1 GLU 57 H -0.00 0.58 0.03 -0.55 8.60 8.66 3ng1A1 GLU 57 HA -0.00 -0.00 0.44 -0.75 4.29 3.98 3ng1A1 GLU 57 HB2 -0.01 0.06 0.17 -0.04 2.09 2.26 3ng1A1 GLU 57 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 3ng1A1 GLU 57 HG2 0.00 0.19 0.13 -0.04 2.34 2.62 3ng1A1 GLU 57 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.29 3ng1A1 GLU 58 H -0.01 0.70 -0.08 -0.55 8.60 8.65 3ng1A1 GLU 58 HA -0.01 0.02 0.40 -0.75 4.29 3.95 3ng1A1 GLU 58 HB2 -0.02 0.00 0.13 -0.04 2.09 2.16 3ng1A1 GLU 58 HB3 -0.02 0.09 0.10 -0.04 1.99 2.11 3ng1A1 GLU 58 HG2 -0.01 -0.02 -0.14 -0.04 2.34 2.13 3ng1A1 GLU 58 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.28 3ng1A1 ALA 59 H -0.00 0.40 -0.40 -0.55 8.40 7.85 3ng1A1 ALA 59 HA 0.00 0.04 0.38 -0.75 4.34 4.01 3ng1A1 ALA 59 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3ng1A1 LEU 60 H 0.00 0.77 -0.02 -0.55 8.37 8.57 3ng1A1 LEU 60 HA 0.00 -0.14 0.45 -0.75 4.35 3.91 3ng1A1 LEU 60 HB2 0.00 0.14 0.19 -0.04 1.64 1.93 3ng1A1 LEU 60 HB3 0.00 -0.06 0.04 -0.04 1.64 1.58 3ng1A1 LEU 60 HG 0.00 0.20 0.10 -0.04 1.64 1.90 3ng1A1 LEU 60 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 3ng1A1 LEU 60 HD23 0.00 -0.04 0.02 -0.04 0.89 0.82 3ng1A1 GLY 61 H -0.00 0.67 -0.19 -0.55 8.43 8.36 3ng1A1 GLY 61 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.85 3ng1A1 GLY 61 HA3 -0.00 0.07 0.32 -0.51 4.01 3.88 3ng1A1 LYS 62 H -0.00 0.34 -0.83 -0.55 8.42 7.38 3ng1A1 LYS 62 HA -0.00 0.14 0.78 -0.75 4.32 4.48 3ng1A1 LYS 62 HB2 0.00 0.09 0.14 -0.04 1.87 2.06 3ng1A1 LYS 62 HB3 -0.00 -0.10 0.18 -0.04 1.79 1.83 3ng1A1 LYS 62 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 3ng1A1 LYS 62 HG3 -0.00 0.13 -0.09 -0.04 1.46 1.46 3ng1A1 LYS 62 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 3ng1A1 LYS 62 HD3 -0.00 -0.05 0.00 -0.04 1.68 1.59 3ng1A1 LYS 62 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 3ng1A1 LYS 62 HE3 0.00 -0.03 -0.12 -0.04 2.99 2.80 3ng1A1 GLN 63 H 0.00 0.47 -0.27 -0.55 8.47 8.12 3ng1A1 GLN 63 HA 0.00 0.04 0.37 -0.75 4.36 4.01 3ng1A1 GLN 63 HB2 -0.00 0.15 -0.19 -0.04 2.15 2.07 3ng1A1 GLN 63 HB3 0.00 -0.11 0.16 -0.04 2.02 2.03 3ng1A1 GLN 63 HG2 -0.00 -0.01 -0.04 -0.04 2.40 2.30 3ng1A1 GLN 63 HG3 0.00 -0.01 0.02 -0.04 2.39 2.37 3ng1A1 GLN 63 HE21 -0.00 0.19 0.01 -0.04 6.97 7.13 3ng1A1 GLN 63 HE22 -0.00 -0.07 -0.01 -0.04 7.69 7.58 3ng1A1 VAL 64 H 0.00 0.44 -0.10 -0.55 8.24 8.03 3ng1A1 VAL 64 HA 0.00 0.06 0.35 -0.75 4.13 3.79 3ng1A1 VAL 64 HB 0.00 0.15 0.01 -0.04 2.12 2.24 3ng1A1 VAL 64 HG13 0.00 -0.00 -0.23 -0.04 0.97 0.70 3ng1A1 VAL 64 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 3ng1A1 LEU 65 H 0.00 0.08 -0.30 -0.55 8.37 7.61 3ng1A1 LEU 65 HA 0.00 0.18 0.49 -0.75 4.35 4.27 3ng1A1 LEU 65 HB2 0.00 -0.00 0.02 -0.04 1.64 1.61 3ng1A1 LEU 65 HB3 0.00 0.03 0.11 -0.04 1.64 1.75 3ng1A1 LEU 65 HG 0.00 -0.04 -0.04 -0.04 1.64 1.53 3ng1A1 LEU 65 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 3ng1A1 LEU 65 HD23 0.00 -0.01 -0.28 -0.04 0.89 0.56 3ng1A1 GLU 66 H 0.00 0.46 -0.36 -0.55 8.60 8.16 3ng1A1 GLU 66 HA 0.00 0.17 0.88 -0.75 4.29 4.59 3ng1A1 GLU 66 HB2 0.00 0.09 0.04 -0.04 2.09 2.18 3ng1A1 GLU 66 HB3 0.00 -0.03 0.14 -0.04 1.99 2.06 3ng1A1 GLU 66 HG2 0.00 0.05 -0.14 -0.04 2.34 2.21 3ng1A1 GLU 66 HG3 0.00 -0.13 -0.18 -0.04 2.34 1.99 3ng1A1 SER 67 H 0.00 0.18 -0.15 -0.55 8.46 7.94 3ng1A1 SER 67 HA 0.00 0.06 0.57 -0.75 4.49 4.37 3ng1A1 SER 67 HB2 0.00 0.17 0.04 -0.04 3.95 4.13 3ng1A1 SER 67 HB3 0.00 0.14 0.12 -0.04 3.93 4.15 3ng1A1 LEU 68 H -0.00 0.14 0.18 -0.55 8.37 8.14 3ng1A1 LEU 68 HA 0.00 0.15 0.61 -0.75 4.35 4.35 3ng1A1 LEU 68 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.68 3ng1A1 LEU 68 HB3 -0.00 -0.01 0.12 -0.04 1.64 1.71 3ng1A1 LEU 68 HG -0.00 0.09 -0.05 -0.04 1.64 1.64 3ng1A1 LEU 68 HD13 -0.00 0.00 0.05 -0.04 0.93 0.93 3ng1A1 LEU 68 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.88 3ng1A1 THR 69 H -0.00 0.02 -0.18 -0.55 8.28 7.57 3ng1A1 THR 69 HA 0.00 0.20 0.80 -0.75 4.39 4.64 3ng1A1 THR 69 HB -0.00 -0.08 0.19 -0.04 4.32 4.39 3ng1A1 THR 69 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.12 3ng1A1 PRO 70 HA 0.00 0.03 0.43 -0.51 4.44 4.39 3ng1A1 PRO 70 HB2 0.01 0.10 0.04 -0.04 2.28 2.38 3ng1A1 PRO 70 HB3 0.01 0.08 0.11 -0.04 2.02 2.17 3ng1A1 PRO 70 HG2 0.00 0.21 0.06 -0.04 2.03 2.26 3ng1A1 PRO 70 HG3 0.00 0.23 0.06 -0.04 2.03 2.28 3ng1A1 PRO 70 HD2 0.00 0.16 -0.06 -0.04 3.68 3.75 3ng1A1 PRO 70 HD3 0.00 0.01 -0.96 -0.04 3.65 2.67 3ng1A1 ALA 71 H 0.01 0.31 -0.17 -0.55 8.40 8.00 3ng1A1 ALA 71 HA 0.01 0.09 0.35 -0.75 4.34 4.04 3ng1A1 ALA 71 HB3 0.01 0.01 -0.21 -0.04 1.41 1.19 3ng1A1 GLU 72 H 0.00 0.16 -0.43 -0.55 8.60 7.79 3ng1A1 GLU 72 HA 0.00 0.08 0.40 -0.75 4.29 4.02 3ng1A1 GLU 72 HB2 -0.00 0.19 0.14 -0.04 2.09 2.38 3ng1A1 GLU 72 HB3 -0.01 0.01 -0.02 -0.04 1.99 1.93 3ng1A1 GLU 72 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.32 3ng1A1 GLU 72 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 3ng1A1 VAL 73 H 0.00 0.33 -0.10 -0.55 8.24 7.93 3ng1A1 VAL 73 HA 0.00 0.05 0.46 -0.75 4.13 3.89 3ng1A1 VAL 73 HB 0.01 0.11 0.22 -0.04 2.12 2.42 3ng1A1 VAL 73 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.85 3ng1A1 VAL 73 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 3ng1A1 ILE 74 H 0.01 0.65 -0.03 -0.55 8.25 8.33 3ng1A1 ILE 74 HA 0.02 0.00 0.40 -0.75 4.18 3.85 3ng1A1 ILE 74 HB 0.02 0.12 0.14 -0.04 1.89 2.13 3ng1A1 ILE 74 HG12 0.01 0.11 0.02 -0.04 1.49 1.59 3ng1A1 ILE 74 HG13 0.02 -0.01 -0.04 -0.04 1.21 1.14 3ng1A1 ILE 74 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 3ng1A1 ILE 74 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 3ng1A1 LEU 75 H 0.02 0.55 -0.25 -0.55 8.37 8.15 3ng1A1 LEU 75 HA 0.05 0.01 0.40 -0.75 4.35 4.06 3ng1A1 LEU 75 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 3ng1A1 LEU 75 HB3 0.01 0.11 0.15 -0.04 1.64 1.87 3ng1A1 LEU 75 HG 0.02 -0.04 -0.18 -0.04 1.64 1.39 3ng1A1 LEU 75 HD13 0.06 0.01 0.05 -0.04 0.93 1.00 3ng1A1 LEU 75 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 3ng1A1 ALA 76 H 0.02 0.42 -0.33 -0.55 8.40 7.96 3ng1A1 ALA 76 HA 0.03 0.02 0.45 -0.75 4.34 4.09 3ng1A1 ALA 76 HB3 -0.00 0.05 0.12 -0.04 1.41 1.54 3ng1A1 THR 77 H 0.02 0.50 -0.05 -0.55 8.28 8.20 3ng1A1 THR 77 HA 0.01 0.03 0.42 -0.75 4.39 4.09 3ng1A1 THR 77 HB -0.02 -0.04 0.09 -0.04 4.32 4.30 3ng1A1 THR 77 HG23 0.00 0.06 -0.10 -0.04 1.22 1.14 3ng1A1 VAL 78 H 0.04 0.63 -0.21 -0.55 8.24 8.15 3ng1A1 VAL 78 HA -0.07 -0.01 0.44 -0.75 4.13 3.73 3ng1A1 VAL 78 HB 0.09 0.16 0.13 -0.04 2.12 2.46 3ng1A1 VAL 78 HG13 0.21 -0.02 -0.15 -0.04 0.97 0.98 3ng1A1 VAL 78 HG23 0.10 0.03 -0.00 -0.04 0.95 1.04 3ng1A1 TYR 79 H 0.16 0.51 -0.23 -0.55 8.29 8.17 3ng1A1 TYR 79 HA 0.02 0.04 0.36 -0.75 4.56 4.22 3ng1A1 TYR 79 HB2 0.01 0.05 0.08 -0.04 3.06 3.16 3ng1A1 TYR 79 HB3 -0.01 0.17 0.20 -0.04 2.98 3.30 3ng1A1 TYR 79 HD2 -0.00 0.06 -0.18 -0.04 7.15 6.99 3ng1A1 TYR 79 HE2 -0.01 0.04 -0.03 -0.04 6.85 6.81 3ng1A1 GLU 80 H 0.07 0.44 -0.27 -0.55 8.60 8.30 3ng1A1 GLU 80 HA -0.19 0.02 0.43 -0.75 4.29 3.79 3ng1A1 GLU 80 HB2 -0.03 0.14 0.13 -0.04 2.09 2.29 3ng1A1 GLU 80 HB3 -0.05 -0.05 -0.03 -0.04 1.99 1.82 3ng1A1 GLU 80 HG2 0.21 0.15 0.05 -0.04 2.34 2.71 3ng1A1 GLU 80 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.32 3ng1A1 ALA 81 H -0.26 0.50 -0.17 -0.55 8.40 7.92 3ng1A1 ALA 81 HA -0.33 0.01 0.44 -0.75 4.34 3.70 3ng1A1 ALA 81 HB3 -1.06 0.02 0.11 -0.04 1.41 0.44 3ng1A1 LEU 82 H -0.26 0.53 -0.30 -0.55 8.37 7.80 3ng1A1 LEU 82 HA 0.24 -0.01 0.41 -0.75 4.35 4.23 3ng1A1 LEU 82 HB2 -0.03 0.19 0.19 -0.04 1.64 1.95 3ng1A1 LEU 82 HB3 -0.02 -0.04 -0.05 -0.04 1.64 1.50 3ng1A1 LEU 82 HG 0.48 -0.02 -0.02 -0.04 1.64 2.04 3ng1A1 LEU 82 HD13 0.13 0.00 -0.03 -0.04 0.93 1.00 3ng1A1 LEU 82 HD23 0.17 -0.02 -0.03 -0.04 0.89 0.97 3ng1A1 LYS 83 H -0.32 0.62 -0.07 -0.55 8.42 8.11 3ng1A1 LYS 83 HA -0.16 0.03 0.32 -0.75 4.32 3.76 3ng1A1 LYS 83 HB2 -0.64 0.06 0.09 -0.04 1.87 1.34 3ng1A1 LYS 83 HB3 -0.27 0.10 0.15 -0.04 1.79 1.73 3ng1A1 LYS 83 HG2 -0.08 -0.09 -0.17 -0.04 1.46 1.07 3ng1A1 LYS 83 HG3 -0.11 0.00 -0.03 -0.04 1.46 1.28 3ng1A1 LYS 83 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 3ng1A1 LYS 83 HD3 -0.06 0.01 -0.04 -0.04 1.68 1.56 3ng1A1 LYS 83 HE2 -0.00 -0.05 -0.12 -0.04 2.99 2.78 3ng1A1 LYS 83 HE3 0.01 0.12 -0.14 -0.04 2.99 2.94 3ng1A1 GLU 84 H -0.13 0.51 -0.32 -0.55 8.60 8.11 3ng1A1 GLU 84 HA -0.03 -0.00 0.40 -0.75 4.29 3.90 3ng1A1 GLU 84 HB2 -0.07 0.03 0.09 -0.04 2.09 2.10 3ng1A1 GLU 84 HB3 -0.08 0.13 0.15 -0.04 1.99 2.15 3ng1A1 GLU 84 HG2 -0.00 -0.00 -0.28 -0.04 2.34 2.01 3ng1A1 GLU 84 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.23 3ng1A1 ALA 85 H -0.00 0.50 -0.05 -0.55 8.40 8.30 3ng1A1 ALA 85 HA 0.05 -0.05 0.39 -0.75 4.34 3.98 3ng1A1 ALA 85 HB3 0.14 0.04 0.15 -0.04 1.41 1.70 3ng1A1 LEU 86 H 0.05 0.38 -0.48 -0.55 8.37 7.77 3ng1A1 LEU 86 HA 0.15 0.16 0.65 -0.75 4.35 4.56 3ng1A1 LEU 86 HB2 0.07 0.04 0.03 -0.04 1.64 1.74 3ng1A1 LEU 86 HB3 0.28 -0.11 0.07 -0.04 1.64 1.84 3ng1A1 LEU 86 HG 0.10 0.05 -0.07 -0.04 1.64 1.68 3ng1A1 LEU 86 HD13 0.05 -0.02 -0.15 -0.04 0.93 0.77 3ng1A1 LEU 86 HD23 0.26 0.01 -0.20 -0.04 0.89 0.92 3ng1A1 GLY 87 H 0.04 0.49 -0.24 -0.55 8.43 8.18 3ng1A1 GLY 87 HA2 0.03 -0.02 0.25 -0.51 4.01 3.76 3ng1A1 GLY 87 HA3 0.08 0.17 0.93 -0.51 4.01 4.68 3ng1A1 GLY 88 H 0.01 0.73 0.17 -0.55 8.43 8.79 3ng1A1 GLY 88 HA2 -0.02 -0.06 0.20 -0.51 4.01 3.63 3ng1A1 GLY 88 HA3 0.01 0.00 0.44 -0.51 4.01 3.95 3ng1A1 GLU 89 H 0.02 0.22 0.29 -0.55 8.60 8.58 3ng1A1 GLU 89 HA 0.04 -0.01 0.76 -0.75 4.29 4.32 3ng1A1 GLU 89 HB2 0.03 -0.06 0.08 -0.04 2.09 2.10 3ng1A1 GLU 89 HB3 0.03 -0.01 0.16 -0.04 1.99 2.13 3ng1A1 GLU 89 HG2 0.04 0.12 -0.27 -0.04 2.34 2.19 3ng1A1 GLU 89 HG3 0.04 -0.05 0.05 -0.04 2.34 2.35 3ng1A1 ALA 90 H 0.07 -0.01 0.18 -0.55 8.40 8.10 3ng1A1 ALA 90 HA 0.06 0.17 0.57 -0.75 4.34 4.40 3ng1A1 ALA 90 HB3 0.07 -0.02 0.16 -0.04 1.41 1.58 3ng1A1 ARG 91 H 0.04 0.35 0.27 -0.55 8.46 8.57 3ng1A1 ARG 91 HA 0.02 0.09 0.64 -0.75 4.34 4.34 3ng1A1 ARG 91 HB2 0.15 0.00 -0.08 -0.04 1.90 1.93 3ng1A1 ARG 91 HB3 0.06 0.03 0.05 -0.04 1.80 1.90 3ng1A1 ARG 91 HG2 0.06 -0.00 -0.22 -0.04 1.67 1.47 3ng1A1 ARG 91 HG3 0.10 -0.06 -0.05 -0.04 1.67 1.61 3ng1A1 ARG 91 HD2 0.04 -0.01 -0.10 -0.04 3.22 3.11 3ng1A1 ARG 91 HD3 0.03 0.07 -0.03 -0.04 3.22 3.26 3ng1A1 LEU 92 H -0.05 0.29 0.18 -0.55 8.37 8.24 3ng1A1 LEU 92 HA -0.48 0.12 0.76 -0.75 4.35 4.00 3ng1A1 LEU 92 HB2 -0.06 -0.02 -0.01 -0.04 1.64 1.50 3ng1A1 LEU 92 HB3 -0.09 0.07 0.04 -0.04 1.64 1.62 3ng1A1 LEU 92 HG -0.22 -0.05 -0.29 -0.04 1.64 1.05 3ng1A1 LEU 92 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 3ng1A1 LEU 92 HD23 -0.87 -0.00 0.11 -0.04 0.89 0.09 3ng1A1 PRO 93 HA -0.37 0.05 0.38 -0.51 4.44 3.98 3ng1A1 PRO 93 HB2 -0.16 0.02 -0.15 -0.04 2.28 1.95 3ng1A1 PRO 93 HB3 -0.67 0.04 -0.03 -0.04 2.02 1.32 3ng1A1 PRO 93 HG2 -1.18 0.01 -0.05 -0.04 2.03 0.78 3ng1A1 PRO 93 HG3 -1.25 0.01 -0.03 -0.04 2.03 0.73 3ng1A1 PRO 93 HD2 -0.14 0.11 0.11 -0.04 3.68 3.73 3ng1A1 PRO 93 HD3 -1.27 0.10 0.14 -0.04 3.65 2.58 3ng1A1 VAL 94 H -0.05 0.13 0.14 -0.55 8.24 7.92 3ng1A1 VAL 94 HA 0.06 0.11 0.69 -0.75 4.13 4.23 3ng1A1 VAL 94 HB 0.02 0.01 0.11 -0.04 2.12 2.22 3ng1A1 VAL 94 HG13 0.02 -0.01 0.13 -0.04 0.97 1.06 3ng1A1 VAL 94 HG23 0.04 0.00 -0.13 -0.04 0.95 0.83 3ng1A1 LEU 95 H 0.13 0.16 0.10 -0.55 8.37 8.21 3ng1A1 LEU 95 HA 0.18 0.06 0.56 -0.75 4.35 4.40 3ng1A1 LEU 95 HB2 0.11 -0.01 0.02 -0.04 1.64 1.72 3ng1A1 LEU 95 HB3 0.04 0.12 -0.02 -0.04 1.64 1.74 3ng1A1 LEU 95 HG 0.33 -0.02 -0.24 -0.04 1.64 1.67 3ng1A1 LEU 95 HD13 0.35 0.00 -0.04 -0.04 0.93 1.20 3ng1A1 LEU 95 HD23 -0.23 -0.01 -0.12 -0.04 0.89 0.49 3ng1A1 LYS 96 H 0.06 0.13 0.03 -0.55 8.42 8.09 3ng1A1 LYS 96 HA 0.03 0.17 0.74 -0.75 4.32 4.51 3ng1A1 LYS 96 HB2 0.03 0.10 0.04 -0.04 1.87 2.00 3ng1A1 LYS 96 HB3 0.03 -0.08 0.17 -0.04 1.79 1.86 3ng1A1 LYS 96 HG2 0.04 -0.00 -0.08 -0.04 1.46 1.38 3ng1A1 LYS 96 HG3 0.08 -0.01 -0.30 -0.04 1.46 1.19 3ng1A1 LYS 96 HD2 0.06 0.01 0.03 -0.04 1.69 1.75 3ng1A1 LYS 96 HD3 0.09 0.01 0.08 -0.04 1.68 1.82 3ng1A1 LYS 96 HE2 0.03 -0.09 0.09 -0.04 2.99 2.98 3ng1A1 LYS 96 HE3 0.03 -0.04 0.05 -0.04 2.99 2.99 3ng1A1 ASP 97 H 0.01 0.10 0.14 -0.55 8.40 8.10 3ng1A1 ASP 97 HA -0.01 0.12 0.45 -0.75 4.63 4.44 3ng1A1 ASP 97 HB2 0.00 -0.05 0.15 -0.04 2.71 2.77 3ng1A1 ASP 97 HB3 -0.00 0.04 0.02 -0.04 2.70 2.72 3ng1A1 ARG 98 H -0.00 0.06 -0.06 -0.55 8.46 7.91 3ng1A1 ARG 98 HA -0.04 0.30 0.95 -0.75 4.34 4.79 3ng1A1 ARG 98 HB2 -0.01 0.03 -0.03 -0.04 1.90 1.85 3ng1A1 ARG 98 HB3 -0.00 -0.09 0.11 -0.04 1.80 1.79 3ng1A1 ARG 98 HG2 -0.02 0.07 -0.14 -0.04 1.67 1.53 3ng1A1 ARG 98 HG3 -0.01 -0.01 -0.06 -0.04 1.67 1.55 3ng1A1 ARG 98 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 3ng1A1 ARG 98 HD3 0.01 -0.04 -0.52 -0.04 3.22 2.63 3ng1A1 ASN 99 H -0.11 0.72 0.24 -0.55 8.53 8.84 3ng1A1 ASN 99 HA 0.03 0.14 1.00 -0.75 4.76 5.17 3ng1A1 ASN 99 HB2 -0.44 -0.01 0.13 -0.04 2.88 2.52 3ng1A1 ASN 99 HB3 -0.16 -0.05 -0.02 -0.04 2.79 2.52 3ng1A1 ASN 99 HD21 -0.03 0.58 -0.10 -0.04 7.03 7.43 3ng1A1 ASN 99 HD22 -0.14 0.23 -0.17 -0.04 7.74 7.62 3ng1A1 LEU 100 H 0.13 0.21 0.19 -0.55 8.37 8.35 3ng1A1 LEU 100 HA -0.04 0.26 1.08 -0.75 4.35 4.90 3ng1A1 LEU 100 HB2 0.04 0.03 -0.10 -0.04 1.64 1.57 3ng1A1 LEU 100 HB3 0.09 0.02 0.12 -0.04 1.64 1.82 3ng1A1 LEU 100 HG 0.12 0.04 0.00 -0.04 1.64 1.76 3ng1A1 LEU 100 HD13 0.09 0.03 -0.09 -0.04 0.93 0.92 3ng1A1 LEU 100 HD23 0.30 -0.01 -0.36 -0.04 0.89 0.78 3ng1A1 TRP 101 H 0.14 0.80 0.37 -0.55 7.97 8.73 3ng1A1 TRP 101 HA 0.05 0.22 1.14 -0.75 4.62 5.28 3ng1A1 TRP 101 HB2 0.02 -0.02 -0.02 -0.04 3.23 3.18 3ng1A1 TRP 101 HB3 0.06 -0.01 -0.08 -0.04 3.23 3.15 3ng1A1 TRP 101 HD1 -0.02 0.10 -0.67 -0.04 7.22 6.59 3ng1A1 TRP 101 HE1 -0.06 0.06 -0.16 -0.04 10.20 10.00 3ng1A1 TRP 101 HE3 -0.03 -0.04 -0.18 -0.04 7.59 7.30 3ng1A1 TRP 101 HZ2 -0.13 0.05 -0.24 -0.04 7.44 7.08 3ng1A1 TRP 101 HZ3 0.01 0.00 -0.14 -0.04 7.13 6.96 3ng1A1 TRP 101 HH2 -0.17 0.06 -0.12 -0.04 7.19 6.92 3ng1A1 PHE 102 H 0.34 0.58 0.33 -0.55 8.34 9.04 3ng1A1 PHE 102 HA 0.10 0.19 0.94 -0.75 4.62 5.09 3ng1A1 PHE 102 HB2 0.07 0.09 0.25 -0.04 3.15 3.51 3ng1A1 PHE 102 HB3 0.06 -0.07 -0.09 -0.04 3.06 2.93 3ng1A1 PHE 102 HD2 0.08 -0.03 -0.31 -0.04 7.28 6.98 3ng1A1 PHE 102 HE2 0.05 0.02 -0.15 -0.04 7.38 7.26 3ng1A1 PHE 102 HZ 0.04 0.10 -0.41 -0.04 7.32 7.00 3ng1A1 LEU 103 H 0.07 0.74 0.31 -0.55 8.37 8.94 3ng1A1 LEU 103 HA 0.08 0.24 0.92 -0.75 4.35 4.84 3ng1A1 LEU 103 HB2 0.03 -0.03 0.12 -0.04 1.64 1.72 3ng1A1 LEU 103 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.56 3ng1A1 LEU 103 HG 0.15 0.03 -0.29 -0.04 1.64 1.49 3ng1A1 LEU 103 HD13 0.09 0.01 -0.27 -0.04 0.93 0.72 3ng1A1 LEU 103 HD23 0.05 0.01 -0.19 -0.04 0.89 0.72 3ng1A1 VAL 104 H -0.01 0.80 0.23 -0.55 8.24 8.71 3ng1A1 VAL 104 HA 0.01 0.19 0.97 -0.75 4.13 4.55 3ng1A1 VAL 104 HB 0.14 -0.05 0.01 -0.04 2.12 2.18 3ng1A1 VAL 104 HG13 0.20 0.01 -0.28 -0.04 0.97 0.85 3ng1A1 VAL 104 HG23 -0.15 0.02 -0.30 -0.04 0.95 0.48 3ng1A1 GLY 105 H -0.01 0.31 0.18 -0.55 8.43 8.36 3ng1A1 GLY 105 HA2 -0.61 0.03 0.31 -0.51 4.01 3.23 3ng1A1 GLY 105 HA3 -0.19 0.19 0.68 -0.51 4.01 4.18 3ng1A1 LEU 106 H -0.01 0.18 0.15 -0.55 8.37 8.14 3ng1A1 LEU 106 HA 0.12 0.11 0.63 -0.75 4.35 4.46 3ng1A1 LEU 106 HB2 0.04 -0.05 -0.00 -0.04 1.64 1.58 3ng1A1 LEU 106 HB3 0.06 0.15 0.02 -0.04 1.64 1.83 3ng1A1 LEU 106 HG 0.16 -0.07 0.01 -0.04 1.64 1.69 3ng1A1 LEU 106 HD13 0.06 0.04 0.01 -0.04 0.93 1.00 3ng1A1 LEU 106 HD23 0.15 0.00 -0.20 -0.04 0.89 0.79 3ng1A1 GLN 107 H 0.04 0.25 -0.23 -0.55 8.47 7.99 3ng1A1 GLN 107 HA 0.02 -0.02 0.41 -0.75 4.36 4.01 3ng1A1 GLN 107 HB2 0.02 0.15 -0.13 -0.04 2.15 2.15 3ng1A1 GLN 107 HB3 0.02 -0.13 -0.25 -0.04 2.02 1.62 3ng1A1 GLN 107 HG2 0.01 0.04 -0.43 -0.04 2.40 1.99 3ng1A1 GLN 107 HG3 0.01 -0.02 -0.10 -0.04 2.39 2.24 3ng1A1 GLN 107 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 3ng1A1 GLN 107 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 3ng1A1 GLY 108 H 0.01 0.02 0.18 -0.55 8.43 8.09 3ng1A1 GLY 108 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 3ng1A1 GLY 108 HA3 0.01 0.28 0.72 -0.51 4.01 4.51 3ng1A1 SER 109 H 0.00 0.37 -0.13 -0.55 8.46 8.16 3ng1A1 SER 109 HA -0.00 0.13 0.49 -0.75 4.49 4.36 3ng1A1 SER 109 HB2 -0.03 0.03 -0.00 -0.04 3.95 3.90 3ng1A1 SER 109 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 3ng1A1 GLY 110 H -0.00 -0.08 -0.26 -0.55 8.43 7.54 3ng1A1 GLY 110 HA2 0.00 0.03 0.16 -0.51 4.01 3.69 3ng1A1 GLY 110 HA3 0.00 0.27 0.65 -0.51 4.01 4.41 3ng1A1 LYS 111 H -0.01 0.02 -0.17 -0.55 8.42 7.71 3ng1A1 LYS 111 HA -0.01 0.15 0.18 -0.75 4.32 3.89 3ng1A1 LYS 111 HB2 -0.02 0.06 -0.13 -0.04 1.87 1.74 3ng1A1 LYS 111 HB3 -0.01 -0.13 -0.04 -0.04 1.79 1.57 3ng1A1 LYS 111 HG2 -0.01 0.00 -0.38 -0.04 1.46 1.04 3ng1A1 LYS 111 HG3 -0.02 0.03 -0.31 -0.04 1.46 1.12 3ng1A1 LYS 111 HD2 -0.01 0.34 -0.25 -0.04 1.69 1.73 3ng1A1 LYS 111 HD3 -0.04 -0.10 -0.64 -0.04 1.68 0.86 3ng1A1 LYS 111 HE2 0.03 0.13 -0.29 -0.04 2.99 2.83 3ng1A1 LYS 111 HE3 0.01 -0.16 -0.32 -0.04 2.99 2.48 3ng1A1 THR 112 H -0.00 0.01 -0.12 -0.55 8.28 7.61 3ng1A1 THR 112 HA -0.00 0.14 0.33 -0.75 4.39 4.10 3ng1A1 THR 112 HB 0.00 -0.09 0.03 -0.04 4.32 4.23 3ng1A1 THR 112 HG23 -0.00 0.03 -0.23 -0.04 1.22 0.98 3ng1A1 THR 113 H 0.00 0.00 -0.27 -0.55 8.28 7.46 3ng1A1 THR 113 HA 0.00 0.10 0.35 -0.75 4.39 4.09 3ng1A1 THR 113 HB 0.01 0.10 -0.08 -0.04 4.32 4.31 3ng1A1 THR 113 HG23 0.01 0.01 -0.02 -0.04 1.22 1.17 3ng1A1 THR 114 H 0.00 0.53 -0.23 -0.55 8.28 8.03 3ng1A1 THR 114 HA -0.01 0.03 0.27 -0.75 4.39 3.93 3ng1A1 THR 114 HB -0.00 0.11 0.01 -0.04 4.32 4.39 3ng1A1 THR 114 HG23 -0.02 -0.01 -0.25 -0.04 1.22 0.91 3ng1A1 ALA 115 H 0.01 0.42 -0.35 -0.55 8.40 7.93 3ng1A1 ALA 115 HA 0.03 0.01 0.26 -0.75 4.34 3.88 3ng1A1 ALA 115 HB3 0.01 0.05 0.03 -0.04 1.41 1.47 3ng1A1 ALA 116 H 0.00 0.29 -0.24 -0.55 8.40 7.91 3ng1A1 ALA 116 HA 0.01 0.06 0.34 -0.75 4.34 3.99 3ng1A1 ALA 116 HB3 0.01 0.03 0.03 -0.04 1.41 1.43 3ng1A1 LYS 117 H 0.01 0.57 -0.03 -0.55 8.42 8.41 3ng1A1 LYS 117 HA 0.03 0.12 0.44 -0.75 4.32 4.15 3ng1A1 LYS 117 HB2 -0.00 -0.04 0.06 -0.04 1.87 1.84 3ng1A1 LYS 117 HB3 0.01 -0.01 -0.10 -0.04 1.79 1.65 3ng1A1 LYS 117 HG2 0.02 0.30 0.09 -0.04 1.46 1.83 3ng1A1 LYS 117 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 3ng1A1 LYS 117 HD2 0.01 -0.10 -0.20 -0.04 1.69 1.36 3ng1A1 LYS 117 HD3 0.02 -0.01 -0.31 -0.04 1.68 1.35 3ng1A1 LYS 117 HE2 0.01 -0.02 -0.17 -0.04 2.99 2.77 3ng1A1 LYS 117 HE3 0.01 -0.17 -0.17 -0.04 2.99 2.62 3ng1A1 LEU 118 H -0.01 0.71 -0.28 -0.55 8.37 8.24 3ng1A1 LEU 118 HA -0.06 -0.00 0.34 -0.75 4.35 3.88 3ng1A1 LEU 118 HB2 -0.05 0.17 0.02 -0.04 1.64 1.74 3ng1A1 LEU 118 HB3 0.04 0.10 -0.02 -0.04 1.64 1.71 3ng1A1 LEU 118 HG 0.20 -0.00 -0.15 -0.04 1.64 1.65 3ng1A1 LEU 118 HD13 -0.76 -0.01 -0.10 -0.04 0.93 0.01 3ng1A1 LEU 118 HD23 0.13 -0.03 -0.18 -0.04 0.89 0.77 3ng1A1 ALA 119 H 0.03 0.43 -0.27 -0.55 8.40 8.05 3ng1A1 ALA 119 HA 0.04 -0.04 0.33 -0.75 4.34 3.92 3ng1A1 ALA 119 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 3ng1A1 LEU 120 H 0.04 0.55 -0.12 -0.55 8.37 8.29 3ng1A1 LEU 120 HA 0.02 0.10 0.42 -0.75 4.35 4.14 3ng1A1 LEU 120 HB2 0.03 -0.01 0.11 -0.04 1.64 1.73 3ng1A1 LEU 120 HB3 0.05 0.13 0.19 -0.04 1.64 1.96 3ng1A1 LEU 120 HG 0.03 -0.03 -0.19 -0.04 1.64 1.42 3ng1A1 LEU 120 HD13 0.01 0.01 0.08 -0.04 0.93 0.99 3ng1A1 LEU 120 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 3ng1A1 TYR 121 H 0.15 0.58 -0.16 -0.55 8.29 8.31 3ng1A1 TYR 121 HA -0.04 0.01 0.40 -0.75 4.56 4.18 3ng1A1 TYR 121 HB2 -0.05 0.05 0.10 -0.04 3.06 3.12 3ng1A1 TYR 121 HB3 -0.11 0.06 0.16 -0.04 2.98 3.05 3ng1A1 TYR 121 HD2 -0.58 0.03 -0.06 -0.04 7.15 6.51 3ng1A1 TYR 121 HE2 -0.26 -0.02 -0.04 -0.04 6.85 6.50 3ng1A1 TYR 122 H 0.27 0.56 -0.07 -0.55 8.29 8.51 3ng1A1 TYR 122 HA -0.12 0.05 0.41 -0.75 4.56 4.14 3ng1A1 TYR 122 HB2 -0.03 0.11 0.04 -0.04 3.06 3.15 3ng1A1 TYR 122 HB3 -0.05 -0.05 -0.07 -0.04 2.98 2.76 3ng1A1 TYR 122 HD2 0.09 0.15 -0.03 -0.04 7.15 7.32 3ng1A1 TYR 122 HE2 0.31 -0.03 -0.08 -0.04 6.85 7.01 3ng1A1 LYS 123 H 0.05 0.46 -0.37 -0.55 8.42 8.00 3ng1A1 LYS 123 HA 0.00 0.21 0.55 -0.75 4.32 4.32 3ng1A1 LYS 123 HB2 0.01 0.06 0.15 -0.04 1.87 2.05 3ng1A1 LYS 123 HB3 0.00 0.12 0.24 -0.04 1.79 2.11 3ng1A1 LYS 123 HG2 -0.01 -0.08 -0.11 -0.04 1.46 1.21 3ng1A1 LYS 123 HG3 -0.01 0.01 0.14 -0.04 1.46 1.56 3ng1A1 LYS 123 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.67 3ng1A1 LYS 123 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 3ng1A1 LYS 123 HE2 -0.01 -0.12 0.03 -0.04 2.99 2.85 3ng1A1 LYS 123 HE3 -0.01 -0.03 0.09 -0.04 2.99 3.00 3ng1A1 GLY 124 H -0.08 0.55 -0.16 -0.55 8.43 8.20 3ng1A1 GLY 124 HA2 -0.06 0.00 0.45 -0.51 4.01 3.90 3ng1A1 GLY 124 HA3 -0.10 0.01 0.36 -0.51 4.01 3.77 3ng1A1 LYS 125 H -0.12 0.27 -0.91 -0.55 8.42 7.12 3ng1A1 LYS 125 HA -0.11 0.11 0.84 -0.75 4.32 4.40 3ng1A1 LYS 125 HB2 -0.10 0.06 0.10 -0.04 1.87 1.89 3ng1A1 LYS 125 HB3 -0.07 -0.08 0.15 -0.04 1.79 1.75 3ng1A1 LYS 125 HG2 -0.60 0.16 -0.15 -0.04 1.46 0.83 3ng1A1 LYS 125 HG3 -0.80 -0.10 -0.09 -0.04 1.46 0.43 3ng1A1 LYS 125 HD2 -0.18 -0.07 -0.01 -0.04 1.69 1.38 3ng1A1 LYS 125 HD3 -0.14 0.01 0.04 -0.04 1.68 1.55 3ng1A1 LYS 125 HE2 -0.21 0.09 -0.08 -0.04 2.99 2.74 3ng1A1 LYS 125 HE3 -0.55 -0.00 -0.05 -0.04 2.99 2.35 3ng1A1 GLY 126 H -0.03 0.42 -0.16 -0.55 8.43 8.11 3ng1A1 GLY 126 HA2 -0.01 0.00 0.32 -0.51 4.01 3.81 3ng1A1 GLY 126 HA3 -0.01 0.05 0.64 -0.51 4.01 4.18 3ng1A1 ARG 127 H 0.01 0.37 0.21 -0.55 8.46 8.49 3ng1A1 ARG 127 HA -0.01 0.16 0.89 -0.75 4.34 4.62 3ng1A1 ARG 127 HB2 0.03 -0.01 -0.27 -0.04 1.90 1.61 3ng1A1 ARG 127 HB3 -0.06 -0.14 -0.07 -0.04 1.80 1.49 3ng1A1 ARG 127 HG2 0.14 0.13 -0.20 -0.04 1.67 1.70 3ng1A1 ARG 127 HG3 0.06 -0.10 -0.13 -0.04 1.67 1.46 3ng1A1 ARG 127 HD2 0.02 0.20 -0.47 -0.04 3.22 2.93 3ng1A1 ARG 127 HD3 0.07 -0.02 -0.17 -0.04 3.22 3.06 3ng1A1 ARG 128 H -0.05 0.05 0.10 -0.55 8.46 8.01 3ng1A1 ARG 128 HA -0.03 0.25 0.91 -0.75 4.34 4.72 3ng1A1 ARG 128 HB2 -0.03 -0.12 0.44 -0.04 1.90 2.14 3ng1A1 ARG 128 HB3 -0.03 0.08 0.21 -0.04 1.80 2.02 3ng1A1 ARG 128 HG2 -0.02 0.02 0.04 -0.04 1.67 1.67 3ng1A1 ARG 128 HG3 -0.02 -0.07 -0.17 -0.04 1.67 1.37 3ng1A1 ARG 128 HD2 -0.01 -0.11 0.05 -0.04 3.22 3.11 3ng1A1 ARG 128 HD3 -0.02 0.03 0.16 -0.04 3.22 3.35 3ng1A1 PRO 129 HA -0.11 0.27 0.74 -0.51 4.44 4.82 3ng1A1 PRO 129 HB2 -0.07 -0.05 -0.06 -0.04 2.28 2.06 3ng1A1 PRO 129 HB3 -0.11 -0.06 0.01 -0.04 2.02 1.82 3ng1A1 PRO 129 HG2 -0.02 0.01 -0.00 -0.04 2.03 1.99 3ng1A1 PRO 129 HG3 0.00 0.18 0.04 -0.04 2.03 2.21 3ng1A1 PRO 129 HD2 -0.02 0.17 0.19 -0.04 3.68 3.97 3ng1A1 PRO 129 HD3 -0.02 0.17 -0.47 -0.04 3.65 3.29 3ng1A1 LEU 130 H -0.09 0.55 0.38 -0.55 8.37 8.66 3ng1A1 LEU 130 HA -0.03 0.22 0.81 -0.75 4.35 4.59 3ng1A1 LEU 130 HB2 -0.04 0.09 -0.10 -0.04 1.64 1.56 3ng1A1 LEU 130 HB3 -0.05 -0.03 0.06 -0.04 1.64 1.59 3ng1A1 LEU 130 HG -0.03 -0.08 -0.45 -0.04 1.64 1.04 3ng1A1 LEU 130 HD13 -0.02 0.03 -0.15 -0.04 0.93 0.74 3ng1A1 LEU 130 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 3ng1A1 LEU 131 H -0.02 0.73 0.21 -0.55 8.37 8.75 3ng1A1 LEU 131 HA -0.02 0.18 0.85 -0.75 4.35 4.60 3ng1A1 LEU 131 HB2 -0.01 0.18 0.12 -0.04 1.64 1.89 3ng1A1 LEU 131 HB3 -0.01 -0.13 -0.06 -0.04 1.64 1.40 3ng1A1 LEU 131 HG -0.02 0.01 -0.15 -0.04 1.64 1.44 3ng1A1 LEU 131 HD13 -0.00 0.02 -0.12 -0.04 0.93 0.78 3ng1A1 LEU 131 HD23 -0.00 0.03 -0.22 -0.04 0.89 0.65 3ng1A1 VAL 132 H -0.02 0.70 0.38 -0.55 8.24 8.75 3ng1A1 VAL 132 HA -0.02 0.30 0.98 -0.75 4.13 4.65 3ng1A1 VAL 132 HB -0.02 -0.07 0.04 -0.04 2.12 2.02 3ng1A1 VAL 132 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.64 3ng1A1 VAL 132 HG23 -0.01 0.03 -0.27 -0.04 0.95 0.66 3ng1A1 ALA 133 H -0.02 0.62 0.16 -0.55 8.40 8.62 3ng1A1 ALA 133 HA -0.03 0.08 0.78 -0.75 4.34 4.42 3ng1A1 ALA 133 HB3 -0.01 -0.02 0.16 -0.04 1.41 1.49 3ng1A1 ALA 134 H -0.06 0.57 0.13 -0.55 8.40 8.49 3ng1A1 ALA 134 HA -0.04 0.14 0.49 -0.75 4.34 4.17 3ng1A1 ALA 134 HB3 -0.12 0.02 -0.04 -0.04 1.41 1.23 3ng1A1 ASP 135 H -0.03 0.13 -0.36 -0.55 8.40 7.59 3ng1A1 ASP 135 HA -0.02 0.01 0.65 -0.75 4.63 4.51 3ng1A1 ASP 135 HB2 -0.01 0.07 0.03 -0.04 2.71 2.75 3ng1A1 ASP 135 HB3 -0.01 0.09 0.14 -0.04 2.70 2.88 3ng1A1 THR 136 H -0.01 0.19 0.21 -0.55 8.28 8.12 3ng1A1 THR 136 HA -0.01 0.31 0.46 -0.75 4.39 4.40 3ng1A1 THR 136 HB -0.01 -0.36 0.29 -0.04 4.32 4.20 3ng1A1 THR 136 HG23 -0.01 0.16 -0.04 -0.04 1.22 1.29 3ng1A1 GLN 137 H -0.01 -0.07 -0.14 -0.55 8.47 7.70 3ng1A1 GLN 137 HA -0.00 0.26 0.93 -0.75 4.36 4.80 3ng1A1 GLN 137 HB2 -0.00 -0.09 0.10 -0.04 2.15 2.12 3ng1A1 GLN 137 HB3 -0.00 0.05 0.01 -0.04 2.02 2.04 3ng1A1 GLN 137 HG2 -0.00 0.09 -0.01 -0.04 2.40 2.44 3ng1A1 GLN 137 HG3 -0.00 -0.08 -0.10 -0.04 2.39 2.17 3ng1A1 GLN 137 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.90 3ng1A1 GLN 137 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 3ng1A1 ARG 138 H -0.00 -0.02 -0.04 -0.55 8.46 7.84 3ng1A1 ARG 138 HA -0.00 0.36 1.02 -0.75 4.34 4.97 3ng1A1 ARG 138 HB2 -0.00 -0.05 0.22 -0.04 1.90 2.02 3ng1A1 ARG 138 HB3 -0.00 -0.09 0.11 -0.04 1.80 1.77 3ng1A1 ARG 138 HG2 0.00 0.13 -0.04 -0.04 1.67 1.72 3ng1A1 ARG 138 HG3 -0.00 -0.08 -0.05 -0.04 1.67 1.50 3ng1A1 ARG 138 HD2 0.00 -0.02 0.09 -0.04 3.22 3.25 3ng1A1 ARG 138 HD3 0.00 -0.01 0.06 -0.04 3.22 3.23 3ng1A1 PRO 139 HA -0.00 0.16 0.43 -0.51 4.44 4.51 3ng1A1 PRO 139 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.25 3ng1A1 PRO 139 HB3 -0.00 0.09 0.07 -0.04 2.02 2.14 3ng1A1 PRO 139 HG2 -0.00 0.07 0.07 -0.04 2.03 2.13 3ng1A1 PRO 139 HG3 -0.00 0.10 -0.00 -0.04 2.03 2.08 3ng1A1 PRO 139 HD2 -0.00 0.04 0.24 -0.04 3.68 3.92 3ng1A1 PRO 139 HD3 -0.00 0.52 0.32 -0.04 3.65 4.45 3ng1A1 ALA 140 H -0.00 0.10 -0.24 -0.55 8.40 7.71 3ng1A1 ALA 140 HA -0.00 0.15 0.43 -0.75 4.34 4.17 3ng1A1 ALA 140 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 3ng1A1 ALA 141 H -0.00 0.09 -0.16 -0.55 8.40 7.78 3ng1A1 ALA 141 HA -0.00 0.03 0.38 -0.75 4.34 4.00 3ng1A1 ALA 141 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 3ng1A1 ARG 142 H -0.01 0.34 -0.19 -0.55 8.46 8.04 3ng1A1 ARG 142 HA -0.01 -0.02 0.38 -0.75 4.34 3.93 3ng1A1 ARG 142 HB2 -0.01 0.11 0.07 -0.04 1.90 2.04 3ng1A1 ARG 142 HB3 -0.01 0.01 0.07 -0.04 1.80 1.84 3ng1A1 ARG 142 HG2 -0.01 -0.18 0.05 -0.04 1.67 1.48 3ng1A1 ARG 142 HG3 -0.01 0.13 0.10 -0.04 1.67 1.85 3ng1A1 ARG 142 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.16 3ng1A1 ARG 142 HD3 -0.01 0.27 -0.04 -0.04 3.22 3.40 3ng1A1 GLU 143 H -0.00 0.38 -0.37 -0.55 8.60 8.07 3ng1A1 GLU 143 HA -0.00 0.05 0.47 -0.75 4.29 4.05 3ng1A1 GLU 143 HB2 -0.00 0.05 0.13 -0.04 2.09 2.22 3ng1A1 GLU 143 HB3 -0.00 0.10 0.18 -0.04 1.99 2.22 3ng1A1 GLU 143 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 3ng1A1 GLU 143 HG3 -0.00 -0.03 -0.20 -0.04 2.34 2.07 3ng1A1 GLN 144 H -0.00 0.47 -0.10 -0.55 8.47 8.29 3ng1A1 GLN 144 HA -0.00 0.04 0.40 -0.75 4.36 4.05 3ng1A1 GLN 144 HB2 -0.00 0.03 0.13 -0.04 2.15 2.27 3ng1A1 GLN 144 HB3 -0.00 0.06 0.14 -0.04 2.02 2.18 3ng1A1 GLN 144 HG2 0.00 0.01 -0.09 -0.04 2.40 2.28 3ng1A1 GLN 144 HG3 0.00 0.02 0.02 -0.04 2.39 2.38 3ng1A1 GLN 144 HE21 0.00 -0.15 -0.04 -0.04 6.97 6.74 3ng1A1 GLN 144 HE22 0.00 0.08 -0.07 -0.04 7.69 7.67 3ng1A1 LEU 145 H -0.00 0.38 -0.17 -0.55 8.37 8.03 3ng1A1 LEU 145 HA -0.00 0.03 0.39 -0.75 4.35 4.01 3ng1A1 LEU 145 HB2 -0.01 -0.06 0.07 -0.04 1.64 1.60 3ng1A1 LEU 145 HB3 -0.01 0.13 0.04 -0.04 1.64 1.75 3ng1A1 LEU 145 HG -0.01 0.05 -0.19 -0.04 1.64 1.45 3ng1A1 LEU 145 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 3ng1A1 LEU 145 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.66 3ng1A1 ARG 146 H -0.00 0.44 -0.15 -0.55 8.46 8.20 3ng1A1 ARG 146 HA -0.01 0.04 0.38 -0.75 4.34 4.00 3ng1A1 ARG 146 HB2 -0.00 0.07 0.14 -0.04 1.90 2.07 3ng1A1 ARG 146 HB3 -0.00 0.12 0.20 -0.04 1.80 2.08 3ng1A1 ARG 146 HG2 -0.00 -0.02 -0.10 -0.04 1.67 1.51 3ng1A1 ARG 146 HG3 -0.00 0.03 0.06 -0.04 1.67 1.71 3ng1A1 ARG 146 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 3ng1A1 ARG 146 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 3ng1A1 LEU 147 H -0.00 0.58 -0.23 -0.55 8.37 8.17 3ng1A1 LEU 147 HA -0.00 0.03 0.44 -0.75 4.35 4.06 3ng1A1 LEU 147 HB2 0.00 0.14 0.16 -0.04 1.64 1.90 3ng1A1 LEU 147 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 3ng1A1 LEU 147 HG -0.00 0.04 0.05 -0.04 1.64 1.68 3ng1A1 LEU 147 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 3ng1A1 LEU 147 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 3ng1A1 LEU 148 H -0.00 0.34 -0.20 -0.55 8.37 7.96 3ng1A1 LEU 148 HA 0.00 0.01 0.45 -0.75 4.35 4.06 3ng1A1 LEU 148 HB2 0.00 0.07 0.20 -0.04 1.64 1.87 3ng1A1 LEU 148 HB3 0.00 -0.04 -0.00 -0.04 1.64 1.56 3ng1A1 LEU 148 HG 0.00 0.19 0.02 -0.04 1.64 1.81 3ng1A1 LEU 148 HD13 0.00 -0.06 -0.20 -0.04 0.93 0.64 3ng1A1 LEU 148 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 3ng1A1 GLY 149 H -0.00 0.71 -0.10 -0.55 8.43 8.49 3ng1A1 GLY 149 HA2 -0.00 0.00 0.36 -0.51 4.01 3.86 3ng1A1 GLY 149 HA3 -0.00 0.13 0.30 -0.51 4.01 3.92 3ng1A1 GLU 150 H -0.00 0.38 -0.13 -0.55 8.60 8.30 3ng1A1 GLU 150 HA -0.00 0.05 0.46 -0.75 4.29 4.04 3ng1A1 GLU 150 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.05 3ng1A1 GLU 150 HB3 -0.00 -0.02 0.09 -0.04 1.99 2.02 3ng1A1 GLU 150 HG2 -0.00 0.15 0.20 -0.04 2.34 2.64 3ng1A1 GLU 150 HG3 -0.00 0.07 0.04 -0.04 2.34 2.41 3ng1A1 LYS 151 H 0.00 0.33 -0.28 -0.55 8.42 7.91 3ng1A1 LYS 151 HA 0.00 -0.00 0.42 -0.75 4.32 3.98 3ng1A1 LYS 151 HB2 0.00 0.18 0.23 -0.04 1.87 2.24 3ng1A1 LYS 151 HB3 0.00 0.03 0.03 -0.04 1.79 1.81 3ng1A1 LYS 151 HG2 0.00 -0.01 0.08 -0.04 1.46 1.49 3ng1A1 LYS 151 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 3ng1A1 LYS 151 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 3ng1A1 LYS 151 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 3ng1A1 LYS 151 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 3ng1A1 LYS 151 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3ng1A1 VAL 152 H 0.00 0.38 -0.28 -0.55 8.24 7.80 3ng1A1 VAL 152 HA 0.01 0.13 0.84 -0.75 4.13 4.35 3ng1A1 VAL 152 HB 0.01 -0.02 0.10 -0.04 2.12 2.16 3ng1A1 VAL 152 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 3ng1A1 VAL 152 HG23 0.00 0.05 -0.08 -0.04 0.95 0.88 3ng1A1 GLY 153 H 0.00 0.15 -0.36 -0.55 8.43 7.68 3ng1A1 GLY 153 HA2 -0.00 -0.05 0.31 -0.51 4.01 3.76 3ng1A1 GLY 153 HA3 -0.00 0.01 0.39 -0.51 4.01 3.90 3ng1A1 VAL 154 H -0.00 0.65 0.06 -0.55 8.24 8.39 3ng1A1 VAL 154 HA -0.01 0.26 0.84 -0.75 4.13 4.47 3ng1A1 VAL 154 HB -0.00 -0.13 -0.04 -0.04 2.12 1.90 3ng1A1 VAL 154 HG13 -0.02 0.07 -0.21 -0.04 0.97 0.76 3ng1A1 VAL 154 HG23 -0.00 0.03 -0.31 -0.04 0.95 0.63 3ng1A1 PRO 155 HA -0.01 -0.01 0.41 -0.51 4.44 4.32 3ng1A1 PRO 155 HB2 -0.01 -0.03 -0.06 -0.04 2.28 2.14 3ng1A1 PRO 155 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 3ng1A1 PRO 155 HG2 -0.02 0.07 0.17 -0.04 2.03 2.21 3ng1A1 PRO 155 HG3 -0.02 0.08 0.06 -0.04 2.03 2.11 3ng1A1 PRO 155 HD2 -0.02 0.27 0.27 -0.04 3.68 4.16 3ng1A1 PRO 155 HD3 -0.01 0.14 0.11 -0.04 3.65 3.85 3ng1A1 VAL 156 H -0.01 0.16 0.13 -0.55 8.24 7.97 3ng1A1 VAL 156 HA -0.01 0.40 1.00 -0.75 4.13 4.76 3ng1A1 VAL 156 HB -0.01 -0.04 0.14 -0.04 2.12 2.17 3ng1A1 VAL 156 HG13 -0.01 -0.05 -0.36 -0.04 0.97 0.51 3ng1A1 VAL 156 HG23 -0.01 0.06 -0.18 -0.04 0.95 0.79 3ng1A1 LEU 157 H -0.01 0.65 0.25 -0.55 8.37 8.71 3ng1A1 LEU 157 HA -0.01 0.09 0.71 -0.75 4.35 4.39 3ng1A1 LEU 157 HB2 -0.01 0.04 -0.00 -0.04 1.64 1.63 3ng1A1 LEU 157 HB3 -0.01 -0.03 0.08 -0.04 1.64 1.64 3ng1A1 LEU 157 HG -0.01 0.01 -0.05 -0.04 1.64 1.55 3ng1A1 LEU 157 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.71 3ng1A1 LEU 157 HD23 -0.01 -0.02 -0.43 -0.04 0.89 0.39 3ng1A1 GLU 158 H -0.01 0.20 0.15 -0.55 8.60 8.39 3ng1A1 GLU 158 HA -0.01 0.08 0.97 -0.75 4.29 4.57 3ng1A1 GLU 158 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.13 3ng1A1 GLU 158 HB3 -0.01 0.09 0.01 -0.04 1.99 2.04 3ng1A1 GLU 158 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 3ng1A1 GLU 158 HG3 -0.01 0.03 -0.26 -0.04 2.34 2.06 3ng1A1 VAL 159 H -0.01 0.41 0.17 -0.55 8.24 8.26 3ng1A1 VAL 159 HA -0.01 0.04 0.43 -0.75 4.13 3.84 3ng1A1 VAL 159 HB -0.01 -0.01 -0.02 -0.04 2.12 2.04 3ng1A1 VAL 159 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 3ng1A1 VAL 159 HG23 -0.02 0.10 -0.32 -0.04 0.95 0.68 3ng1A1 MET 160 H -0.00 0.05 0.11 -0.55 8.47 8.08 3ng1A1 MET 160 HA -0.00 0.14 0.61 -0.75 4.52 4.51 3ng1A1 MET 160 HB2 -0.00 -0.05 0.03 -0.04 2.15 2.08 3ng1A1 MET 160 HB3 -0.00 0.03 0.06 -0.04 2.03 2.08 3ng1A1 MET 160 HG2 -0.00 0.03 -0.01 -0.04 2.63 2.61 3ng1A1 MET 160 HG3 -0.00 0.03 -0.04 -0.04 2.56 2.51 3ng1A1 MET 160 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.04 3ng1A1 ASP 161 H -0.00 0.11 0.11 -0.55 8.40 8.07 3ng1A1 ASP 161 HA -0.00 0.24 0.52 -0.75 4.63 4.64 3ng1A1 ASP 161 HB2 -0.00 -0.04 0.16 -0.04 2.71 2.78 3ng1A1 ASP 161 HB3 -0.00 0.03 0.05 -0.04 2.70 2.74 3ng1A1 GLY 162 H -0.00 0.31 0.30 -0.55 8.43 8.49 3ng1A1 GLY 162 HA2 -0.00 -0.05 0.31 -0.51 4.01 3.76 3ng1A1 GLY 162 HA3 -0.00 0.06 0.43 -0.51 4.01 3.98 3ng1A1 GLU 163 H -0.00 0.39 -0.24 -0.55 8.60 8.20 3ng1A1 GLU 163 HA 0.00 0.02 0.38 -0.75 4.29 3.93 3ng1A1 GLU 163 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.06 3ng1A1 GLU 163 HB3 -0.00 -0.00 0.05 -0.04 1.99 1.99 3ng1A1 GLU 163 HG2 0.00 0.08 -0.20 -0.04 2.34 2.18 3ng1A1 GLU 163 HG3 0.00 -0.07 0.03 -0.04 2.34 2.26 3ng1A1 SER 164 H 0.00 0.08 0.19 -0.55 8.46 8.19 3ng1A1 SER 164 HA 0.01 0.22 0.55 -0.75 4.49 4.51 3ng1A1 SER 164 HB2 0.01 0.06 0.15 -0.04 3.95 4.13 3ng1A1 SER 164 HB3 0.01 0.12 0.16 -0.04 3.93 4.18 3ng1A1 PRO 165 HA 0.02 0.09 0.42 -0.51 4.44 4.47 3ng1A1 PRO 165 HB2 0.05 0.12 -0.02 -0.04 2.28 2.39 3ng1A1 PRO 165 HB3 0.04 0.05 0.09 -0.04 2.02 2.16 3ng1A1 PRO 165 HG2 0.02 0.02 0.09 -0.04 2.03 2.13 3ng1A1 PRO 165 HG3 0.03 0.10 0.02 -0.04 2.03 2.13 3ng1A1 PRO 165 HD2 0.01 0.08 0.25 -0.04 3.68 3.99 3ng1A1 PRO 165 HD3 0.02 0.20 0.20 -0.04 3.65 4.03 3ng1A1 GLU 166 H 0.02 0.13 -0.18 -0.55 8.60 8.02 3ng1A1 GLU 166 HA 0.02 0.17 0.35 -0.75 4.29 4.08 3ng1A1 GLU 166 HB2 0.01 -0.07 0.03 -0.04 2.09 2.02 3ng1A1 GLU 166 HB3 0.01 0.08 0.01 -0.04 1.99 2.05 3ng1A1 GLU 166 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 3ng1A1 GLU 166 HG3 0.02 0.08 0.03 -0.04 2.34 2.43 3ng1A1 SER 167 H 0.01 0.06 -0.30 -0.55 8.46 7.69 3ng1A1 SER 167 HA 0.01 0.09 0.45 -0.75 4.49 4.29 3ng1A1 SER 167 HB2 0.01 0.00 0.09 -0.04 3.95 4.00 3ng1A1 SER 167 HB3 0.01 0.04 0.13 -0.04 3.93 4.07 3ng1A1 ILE 168 H 0.01 0.52 -0.19 -0.55 8.25 8.05 3ng1A1 ILE 168 HA 0.01 -0.02 0.34 -0.75 4.18 3.75 3ng1A1 ILE 168 HB 0.02 0.08 0.15 -0.04 1.89 2.10 3ng1A1 ILE 168 HG12 -0.00 -0.08 -0.07 -0.04 1.49 1.30 3ng1A1 ILE 168 HG13 0.00 0.08 -0.18 -0.04 1.21 1.07 3ng1A1 ILE 168 HG23 0.00 -0.00 -0.21 -0.04 0.93 0.68 3ng1A1 ILE 168 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 3ng1A1 ARG 169 H 0.03 0.85 -0.08 -0.55 8.46 8.71 3ng1A1 ARG 169 HA 0.04 0.01 0.33 -0.75 4.34 3.97 3ng1A1 ARG 169 HB2 0.04 0.04 0.01 -0.04 1.90 1.95 3ng1A1 ARG 169 HB3 0.03 0.06 0.09 -0.04 1.80 1.93 3ng1A1 ARG 169 HG2 0.03 -0.09 -0.08 -0.04 1.67 1.48 3ng1A1 ARG 169 HG3 0.04 0.06 -0.01 -0.04 1.67 1.71 3ng1A1 ARG 169 HD2 0.02 0.05 0.00 -0.04 3.22 3.25 3ng1A1 ARG 169 HD3 0.03 0.10 -0.02 -0.04 3.22 3.29 3ng1A1 ARG 170 H 0.01 0.38 -0.31 -0.55 8.46 8.00 3ng1A1 ARG 170 HA 0.01 0.05 0.39 -0.75 4.34 4.03 3ng1A1 ARG 170 HB2 0.01 0.07 0.20 -0.04 1.90 2.14 3ng1A1 ARG 170 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.70 3ng1A1 ARG 170 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 3ng1A1 ARG 170 HG3 0.01 0.20 0.09 -0.04 1.67 1.93 3ng1A1 ARG 170 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3ng1A1 ARG 170 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3ng1A1 ARG 171 H 0.01 0.56 -0.05 -0.55 8.46 8.42 3ng1A1 ARG 171 HA 0.00 0.03 0.47 -0.75 4.34 4.09 3ng1A1 ARG 171 HB2 0.00 0.06 0.07 -0.04 1.90 1.99 3ng1A1 ARG 171 HB3 -0.00 -0.04 -0.01 -0.04 1.80 1.72 3ng1A1 ARG 171 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 3ng1A1 ARG 171 HG3 0.00 0.10 0.08 -0.04 1.67 1.81 3ng1A1 ARG 171 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.09 3ng1A1 ARG 171 HD3 0.00 -0.02 -0.09 -0.04 3.22 3.07 3ng1A1 VAL 172 H 0.01 0.61 -0.17 -0.55 8.24 8.14 3ng1A1 VAL 172 HA -0.00 -0.00 0.40 -0.75 4.13 3.77 3ng1A1 VAL 172 HB 0.02 0.13 0.10 -0.04 2.12 2.33 3ng1A1 VAL 172 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 3ng1A1 VAL 172 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.82 3ng1A1 GLU 173 H 0.01 0.75 -0.03 -0.55 8.60 8.79 3ng1A1 GLU 173 HA 0.00 0.03 0.38 -0.75 4.29 3.95 3ng1A1 GLU 173 HB2 0.01 0.12 0.13 -0.04 2.09 2.31 3ng1A1 GLU 173 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 3ng1A1 GLU 173 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 3ng1A1 GLU 173 HG3 0.01 0.02 -0.00 -0.04 2.34 2.32 3ng1A1 GLU 174 H 0.00 0.46 -0.31 -0.55 8.60 8.21 3ng1A1 GLU 174 HA -0.00 0.02 0.43 -0.75 4.29 3.98 3ng1A1 GLU 174 HB2 0.00 0.12 0.15 -0.04 2.09 2.32 3ng1A1 GLU 174 HB3 -0.00 0.05 0.16 -0.04 1.99 2.15 3ng1A1 GLU 174 HG2 -0.00 -0.03 -0.16 -0.04 2.34 2.11 3ng1A1 GLU 174 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 3ng1A1 LYS 175 H -0.00 0.57 -0.09 -0.55 8.42 8.34 3ng1A1 LYS 175 HA -0.01 -0.01 0.36 -0.75 4.32 3.91 3ng1A1 LYS 175 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 3ng1A1 LYS 175 HB3 -0.01 0.08 0.11 -0.04 1.79 1.94 3ng1A1 LYS 175 HG2 -0.01 0.04 -0.24 -0.04 1.46 1.20 3ng1A1 LYS 175 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 3ng1A1 LYS 175 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 3ng1A1 LYS 175 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.52 3ng1A1 LYS 175 HE2 -0.01 -0.07 -0.18 -0.04 2.99 2.70 3ng1A1 LYS 175 HE3 -0.01 0.06 -0.11 -0.04 2.99 2.88 3ng1A1 ALA 176 H -0.01 0.57 -0.19 -0.55 8.40 8.22 3ng1A1 ALA 176 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 3ng1A1 ALA 176 HB3 -0.02 0.07 0.07 -0.04 1.41 1.49 3ng1A1 ARG 177 H -0.01 0.49 -0.22 -0.55 8.46 8.17 3ng1A1 ARG 177 HA -0.01 0.03 0.45 -0.75 4.34 4.06 3ng1A1 ARG 177 HB2 -0.00 0.07 0.15 -0.04 1.90 2.07 3ng1A1 ARG 177 HB3 -0.00 0.08 0.23 -0.04 1.80 2.06 3ng1A1 ARG 177 HG2 -0.00 -0.01 -0.19 -0.04 1.67 1.43 3ng1A1 ARG 177 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.62 3ng1A1 ARG 177 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 3ng1A1 ARG 177 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 3ng1A1 LEU 178 H -0.01 0.66 0.05 -0.55 8.37 8.53 3ng1A1 LEU 178 HA -0.01 0.03 0.46 -0.75 4.35 4.08 3ng1A1 LEU 178 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 3ng1A1 LEU 178 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.59 3ng1A1 LEU 178 HG -0.00 0.17 0.08 -0.04 1.64 1.84 3ng1A1 LEU 178 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.83 3ng1A1 LEU 178 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 3ng1A1 GLU 179 H -0.01 0.45 -0.30 -0.55 8.60 8.19 3ng1A1 GLU 179 HA -0.01 0.13 0.84 -0.75 4.29 4.49 3ng1A1 GLU 179 HB2 -0.01 0.14 0.02 -0.04 2.09 2.20 3ng1A1 GLU 179 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 3ng1A1 GLU 179 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 3ng1A1 GLU 179 HG3 -0.01 -0.05 -0.11 -0.04 2.34 2.12 3ng1A1 ALA 180 H -0.01 0.22 -0.31 -0.55 8.40 7.74 3ng1A1 ALA 180 HA -0.02 0.06 0.36 -0.75 4.34 3.98 3ng1A1 ALA 180 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 3ng1A1 ARG 181 H -0.03 0.43 0.15 -0.55 8.46 8.46 3ng1A1 ARG 181 HA -0.04 0.24 0.85 -0.75 4.34 4.64 3ng1A1 ARG 181 HB2 -0.04 -0.15 0.07 -0.04 1.90 1.73 3ng1A1 ARG 181 HB3 -0.05 0.07 -0.09 -0.04 1.80 1.69 3ng1A1 ARG 181 HG2 -0.02 -0.03 -0.25 -0.04 1.67 1.32 3ng1A1 ARG 181 HG3 -0.03 -0.13 -0.17 -0.04 1.67 1.30 3ng1A1 ARG 181 HD2 -0.03 0.10 -0.28 -0.04 3.22 2.97 3ng1A1 ARG 181 HD3 -0.03 0.11 -0.20 -0.04 3.22 3.05 3ng1A1 ASP 182 H -0.06 0.13 0.23 -0.55 8.40 8.15 3ng1A1 ASP 182 HA -0.06 0.19 0.90 -0.75 4.63 4.90 3ng1A1 ASP 182 HB2 -0.07 0.06 0.12 -0.04 2.71 2.78 3ng1A1 ASP 182 HB3 -0.04 0.06 0.13 -0.04 2.70 2.80 3ng1A1 LEU 183 H -0.14 0.28 -0.12 -0.55 8.37 7.84 3ng1A1 LEU 183 HA -0.36 0.24 0.95 -0.75 4.35 4.42 3ng1A1 LEU 183 HB2 -0.37 0.04 -0.16 -0.04 1.64 1.10 3ng1A1 LEU 183 HB3 -0.26 -0.06 -0.01 -0.04 1.64 1.26 3ng1A1 LEU 183 HG -0.59 -0.06 -0.35 -0.04 1.64 0.60 3ng1A1 LEU 183 HD13 -1.57 0.02 -0.14 -0.04 0.93 -0.81 3ng1A1 LEU 183 HD23 -0.76 0.01 -0.15 -0.04 0.89 -0.05 3ng1A1 ILE 184 H -0.25 0.90 0.32 -0.55 8.25 8.67 3ng1A1 ILE 184 HA -0.10 0.21 0.99 -0.75 4.18 4.52 3ng1A1 ILE 184 HB -0.04 -0.05 0.24 -0.04 1.89 2.00 3ng1A1 ILE 184 HG12 -0.04 0.00 -0.11 -0.04 1.49 1.30 3ng1A1 ILE 184 HG13 -0.08 0.00 -0.32 -0.04 1.21 0.77 3ng1A1 ILE 184 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.69 3ng1A1 ILE 184 HD13 -0.02 -0.00 -0.13 -0.04 0.88 0.69 3ng1A1 LEU 185 H -0.07 0.77 0.28 -0.55 8.37 8.80 3ng1A1 LEU 185 HA 0.05 0.15 0.95 -0.75 4.35 4.74 3ng1A1 LEU 185 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.65 3ng1A1 LEU 185 HB3 0.03 -0.05 -0.08 -0.04 1.64 1.50 3ng1A1 LEU 185 HG -0.19 -0.00 -0.37 -0.04 1.64 1.03 3ng1A1 LEU 185 HD13 -0.04 0.03 -0.19 -0.04 0.93 0.69 3ng1A1 LEU 185 HD23 -0.16 0.01 -0.23 -0.04 0.89 0.47 3ng1A1 VAL 186 H 0.13 0.84 0.32 -0.55 8.24 8.97 3ng1A1 VAL 186 HA -0.03 0.19 1.03 -0.75 4.13 4.56 3ng1A1 VAL 186 HB -0.18 -0.03 0.20 -0.04 2.12 2.07 3ng1A1 VAL 186 HG13 -0.27 -0.03 -0.22 -0.04 0.97 0.41 3ng1A1 VAL 186 HG23 0.09 0.04 -0.14 -0.04 0.95 0.89 3ng1A1 ASP 187 H -0.04 0.67 0.36 -0.55 8.40 8.85 3ng1A1 ASP 187 HA -0.02 0.11 0.68 -0.75 4.63 4.65 3ng1A1 ASP 187 HB2 -0.01 0.06 0.10 -0.04 2.71 2.81 3ng1A1 ASP 187 HB3 -0.03 -0.10 0.28 -0.04 2.70 2.82 3ng1A1 THR 188 H -0.07 0.52 0.28 -0.55 8.28 8.46 3ng1A1 THR 188 HA -0.12 0.02 0.48 -0.75 4.39 4.02 3ng1A1 THR 188 HB -0.06 -0.07 0.10 -0.04 4.32 4.26 3ng1A1 THR 188 HG23 -0.38 0.03 -0.04 -0.04 1.22 0.79 3ng1A1 ALA 189 H -0.03 0.12 0.07 -0.55 8.40 8.01 3ng1A1 ALA 189 HA -0.00 -0.01 0.42 -0.75 4.34 4.00 3ng1A1 ALA 189 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 3ng1A1 GLY 190 H 0.02 0.14 0.23 -0.55 8.43 8.27 3ng1A1 GLY 190 HA2 0.08 0.25 0.93 -0.51 4.01 4.75 3ng1A1 GLY 190 HA3 0.04 0.03 0.23 -0.51 4.01 3.81 3ng1A1 ARG 191 H 0.06 0.33 0.26 -0.55 8.46 8.57 3ng1A1 ARG 191 HA 0.02 0.19 0.94 -0.75 4.34 4.74 3ng1A1 ARG 191 HB2 0.02 0.25 0.15 -0.04 1.90 2.27 3ng1A1 ARG 191 HB3 0.01 -0.01 0.18 -0.04 1.80 1.94 3ng1A1 ARG 191 HG2 0.02 -0.06 -0.26 -0.04 1.67 1.33 3ng1A1 ARG 191 HG3 0.00 0.02 -0.01 -0.04 1.67 1.65 3ng1A1 ARG 191 HD2 0.01 0.01 0.06 -0.04 3.22 3.26 3ng1A1 ARG 191 HD3 0.01 0.37 -0.19 -0.04 3.22 3.37 3ng1A1 LEU 192 H 0.02 0.19 0.20 -0.55 8.37 8.23 3ng1A1 LEU 192 HA 0.03 0.12 0.42 -0.75 4.35 4.17 3ng1A1 LEU 192 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 3ng1A1 LEU 192 HB3 0.01 0.06 0.11 -0.04 1.64 1.78 3ng1A1 LEU 192 HG 0.01 -0.06 0.12 -0.04 1.64 1.67 3ng1A1 LEU 192 HD13 0.01 0.02 0.04 -0.04 0.93 0.95 3ng1A1 LEU 192 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 3ng1A1 GLN 193 H 0.02 0.05 -0.45 -0.55 8.47 7.54 3ng1A1 GLN 193 HA 0.03 0.19 0.79 -0.75 4.36 4.61 3ng1A1 GLN 193 HB2 0.00 -0.07 -0.10 -0.04 2.15 1.95 3ng1A1 GLN 193 HB3 0.00 0.08 -0.05 -0.04 2.02 2.01 3ng1A1 GLN 193 HG2 0.01 0.03 -0.04 -0.04 2.40 2.36 3ng1A1 GLN 193 HG3 0.01 0.20 -0.06 -0.04 2.39 2.50 3ng1A1 GLN 193 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.87 3ng1A1 GLN 193 HE22 0.01 0.06 -0.05 -0.04 7.69 7.66 3ng1A1 ILE 194 H 0.00 0.18 0.10 -0.55 8.25 7.99 3ng1A1 ILE 194 HA -0.07 0.04 0.49 -0.75 4.18 3.89 3ng1A1 ILE 194 HB -0.05 0.02 0.17 -0.04 1.89 1.99 3ng1A1 ILE 194 HG12 -0.21 0.02 -0.01 -0.04 1.49 1.25 3ng1A1 ILE 194 HG13 0.05 -0.05 0.03 -0.04 1.21 1.20 3ng1A1 ILE 194 HG23 -0.19 0.00 -0.21 -0.04 0.93 0.49 3ng1A1 ILE 194 HD13 0.01 0.00 0.06 -0.04 0.88 0.91 3ng1A1 ASP 195 H -0.06 0.17 0.21 -0.55 8.40 8.17 3ng1A1 ASP 195 HA -0.04 0.22 0.95 -0.75 4.63 5.01 3ng1A1 ASP 195 HB2 -0.02 0.05 0.07 -0.04 2.71 2.77 3ng1A1 ASP 195 HB3 -0.02 0.07 -0.03 -0.04 2.70 2.68 3ng1A1 GLU 196 H -0.04 0.22 0.11 -0.55 8.60 8.35 3ng1A1 GLU 196 HA -0.06 0.06 0.30 -0.75 4.29 3.83 3ng1A1 GLU 196 HB2 -0.03 0.04 0.13 -0.04 2.09 2.18 3ng1A1 GLU 196 HB3 -0.03 0.02 0.09 -0.04 1.99 2.04 3ng1A1 GLU 196 HG2 -0.03 -0.01 -0.16 -0.04 2.34 2.10 3ng1A1 GLU 196 HG3 -0.03 0.03 0.02 -0.04 2.34 2.32 3ng1A1 PRO 197 HA -0.02 0.12 0.44 -0.51 4.44 4.48 3ng1A1 PRO 197 HB2 -0.01 -0.08 0.10 -0.04 2.28 2.25 3ng1A1 PRO 197 HB3 -0.01 0.09 0.07 -0.04 2.02 2.13 3ng1A1 PRO 197 HG2 -0.01 0.05 0.04 -0.04 2.03 2.07 3ng1A1 PRO 197 HG3 -0.01 0.11 0.05 -0.04 2.03 2.13 3ng1A1 PRO 197 HD2 -0.02 -0.04 -0.27 -0.04 3.68 3.30 3ng1A1 PRO 197 HD3 -0.02 0.12 0.08 -0.04 3.65 3.79 3ng1A1 LEU 198 H -0.02 0.15 -0.03 -0.55 8.37 7.92 3ng1A1 LEU 198 HA -0.01 0.03 0.41 -0.75 4.35 4.02 3ng1A1 LEU 198 HB2 -0.02 0.06 0.16 -0.04 1.64 1.79 3ng1A1 LEU 198 HB3 -0.01 0.05 -0.03 -0.04 1.64 1.60 3ng1A1 LEU 198 HG -0.01 -0.00 0.06 -0.04 1.64 1.65 3ng1A1 LEU 198 HD13 0.00 0.00 -0.07 -0.04 0.93 0.83 3ng1A1 LEU 198 HD23 -0.00 -0.00 0.04 -0.04 0.89 0.88 3ng1A1 MET 199 H -0.06 0.43 -0.23 -0.55 8.47 8.06 3ng1A1 MET 199 HA -0.07 -0.00 0.34 -0.75 4.52 4.04 3ng1A1 MET 199 HB2 -0.12 -0.01 -0.03 -0.04 2.15 1.95 3ng1A1 MET 199 HB3 -0.08 0.14 -0.02 -0.04 2.03 2.03 3ng1A1 MET 199 HG2 -0.16 0.04 -0.10 -0.04 2.63 2.37 3ng1A1 MET 199 HG3 -0.11 0.05 -0.04 -0.04 2.56 2.41 3ng1A1 MET 199 HE3 -0.31 -0.03 -0.10 -0.04 2.10 1.63 3ng1A1 GLY 200 H -0.02 0.51 -0.24 -0.55 8.43 8.13 3ng1A1 GLY 200 HA2 -0.01 0.09 0.48 -0.51 4.01 4.06 3ng1A1 GLY 200 HA3 -0.01 0.06 0.36 -0.51 4.01 3.91 3ng1A1 GLU 201 H -0.00 0.38 0.02 -0.55 8.60 8.45 3ng1A1 GLU 201 HA 0.02 0.05 0.54 -0.75 4.29 4.15 3ng1A1 GLU 201 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 3ng1A1 GLU 201 HB3 0.01 -0.03 0.11 -0.04 1.99 2.04 3ng1A1 GLU 201 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 3ng1A1 GLU 201 HG3 -0.00 0.16 0.02 -0.04 2.34 2.48 3ng1A1 LEU 202 H 0.02 0.71 -0.10 -0.55 8.37 8.45 3ng1A1 LEU 202 HA 0.06 -0.05 0.43 -0.75 4.35 4.04 3ng1A1 LEU 202 HB2 0.04 -0.06 0.07 -0.04 1.64 1.65 3ng1A1 LEU 202 HB3 0.04 0.22 0.18 -0.04 1.64 2.03 3ng1A1 LEU 202 HG 0.18 0.09 -0.20 -0.04 1.64 1.67 3ng1A1 LEU 202 HD13 0.11 -0.03 0.01 -0.04 0.93 0.99 3ng1A1 LEU 202 HD23 0.18 -0.02 -0.05 -0.04 0.89 0.96 3ng1A1 ALA 203 H 0.04 0.53 -0.16 -0.55 8.40 8.26 3ng1A1 ALA 203 HA 0.07 0.08 0.46 -0.75 4.34 4.19 3ng1A1 ALA 203 HB3 0.02 0.07 0.18 -0.04 1.41 1.63 3ng1A1 ARG 204 H 0.05 0.30 -0.37 -0.55 8.46 7.88 3ng1A1 ARG 204 HA 0.04 0.07 0.54 -0.75 4.34 4.24 3ng1A1 ARG 204 HB2 0.03 0.06 0.16 -0.04 1.90 2.10 3ng1A1 ARG 204 HB3 0.04 0.10 0.23 -0.04 1.80 2.12 3ng1A1 ARG 204 HG2 0.02 -0.06 0.03 -0.04 1.67 1.62 3ng1A1 ARG 204 HG3 0.04 -0.06 -0.07 -0.04 1.67 1.53 3ng1A1 ARG 204 HD2 0.02 0.05 0.07 -0.04 3.22 3.32 3ng1A1 ARG 204 HD3 0.02 0.00 0.04 -0.04 3.22 3.24 3ng1A1 LEU 205 H 0.09 0.61 0.00 -0.55 8.37 8.53 3ng1A1 LEU 205 HA 0.11 -0.07 0.45 -0.75 4.35 4.09 3ng1A1 LEU 205 HB2 0.06 0.04 0.17 -0.04 1.64 1.87 3ng1A1 LEU 205 HB3 0.20 0.12 0.14 -0.04 1.64 2.06 3ng1A1 LEU 205 HG 0.15 0.03 -0.06 -0.04 1.64 1.71 3ng1A1 LEU 205 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 3ng1A1 LEU 205 HD23 -0.24 -0.02 -0.03 -0.04 0.89 0.56 3ng1A1 LYS 206 H 0.24 0.56 -0.18 -0.55 8.42 8.49 3ng1A1 LYS 206 HA -0.16 -0.01 0.38 -0.75 4.32 3.78 3ng1A1 LYS 206 HB2 0.02 -0.08 0.08 -0.04 1.87 1.85 3ng1A1 LYS 206 HB3 0.07 0.13 0.20 -0.04 1.79 2.15 3ng1A1 LYS 206 HG2 -0.04 0.04 -0.13 -0.04 1.46 1.29 3ng1A1 LYS 206 HG3 -0.17 -0.07 -0.08 -0.04 1.46 1.10 3ng1A1 LYS 206 HD2 -0.19 -0.10 -0.05 -0.04 1.69 1.31 3ng1A1 LYS 206 HD3 -0.02 0.04 0.02 -0.04 1.68 1.68 3ng1A1 LYS 206 HE2 -0.04 0.00 0.05 -0.04 2.99 2.96 3ng1A1 LYS 206 HE3 -0.08 -0.05 -0.03 -0.04 2.99 2.78 3ng1A1 GLU 207 H 0.06 0.47 -0.15 -0.55 8.60 8.43 3ng1A1 GLU 207 HA 0.00 0.03 0.38 -0.75 4.29 3.96 3ng1A1 GLU 207 HB2 0.02 0.09 0.20 -0.04 2.09 2.36 3ng1A1 GLU 207 HB3 0.03 0.05 0.28 -0.04 1.99 2.31 3ng1A1 GLU 207 HG2 0.02 -0.09 0.01 -0.04 2.34 2.24 3ng1A1 GLU 207 HG3 0.02 -0.00 -0.22 -0.04 2.34 2.10 3ng1A1 VAL 208 H 0.06 0.68 -0.08 -0.55 8.24 8.34 3ng1A1 VAL 208 HA 0.03 0.03 0.47 -0.75 4.13 3.91 3ng1A1 VAL 208 HB 0.07 0.01 0.08 -0.04 2.12 2.24 3ng1A1 VAL 208 HG13 0.04 -0.06 -0.30 -0.04 0.97 0.61 3ng1A1 VAL 208 HG23 0.04 0.01 0.02 -0.04 0.95 0.97 3ng1A1 LEU 209 H 0.12 0.72 -0.02 -0.55 8.37 8.64 3ng1A1 LEU 209 HA 0.07 0.08 0.65 -0.75 4.35 4.39 3ng1A1 LEU 209 HB2 0.32 0.04 -0.01 -0.04 1.64 1.95 3ng1A1 LEU 209 HB3 0.20 -0.07 -0.01 -0.04 1.64 1.72 3ng1A1 LEU 209 HG 0.23 0.11 0.05 -0.04 1.64 2.00 3ng1A1 LEU 209 HD13 0.17 -0.04 -0.11 -0.04 0.93 0.91 3ng1A1 LEU 209 HD23 0.08 -0.05 -0.20 -0.04 0.89 0.68 3ng1A1 GLY 210 H -0.02 0.77 -0.06 -0.55 8.43 8.58 3ng1A1 GLY 210 HA2 -0.07 0.05 0.31 -0.51 4.01 3.79 3ng1A1 GLY 210 HA3 -0.02 -0.05 0.31 -0.51 4.01 3.74 3ng1A1 PRO 211 HA -0.03 0.06 0.40 -0.51 4.44 4.35 3ng1A1 PRO 211 HB2 -0.31 0.13 -0.04 -0.04 2.28 2.02 3ng1A1 PRO 211 HB3 -0.61 -0.09 -0.09 -0.04 2.02 1.18 3ng1A1 PRO 211 HG2 -0.53 0.07 -0.02 -0.04 2.03 1.52 3ng1A1 PRO 211 HG3 -2.10 -0.09 -0.01 -0.04 2.03 -0.22 3ng1A1 PRO 211 HD2 -0.31 0.22 0.21 -0.04 3.68 3.75 3ng1A1 PRO 211 HD3 -0.51 0.01 -0.05 -0.04 3.65 3.06 3ng1A1 ASP 212 H 0.16 0.59 0.47 -0.55 8.40 9.06 3ng1A1 ASP 212 HA 0.02 0.13 0.62 -0.75 4.63 4.64 3ng1A1 ASP 212 HB2 0.37 -0.09 0.16 -0.04 2.71 3.11 3ng1A1 ASP 212 HB3 0.14 -0.00 0.12 -0.04 2.70 2.91 3ng1A1 GLU 213 H 0.09 0.25 0.20 -0.55 8.60 8.59 3ng1A1 GLU 213 HA -0.15 0.24 0.78 -0.75 4.29 4.40 3ng1A1 GLU 213 HB2 -1.16 -0.09 -0.03 -0.04 2.09 0.77 3ng1A1 GLU 213 HB3 -0.51 -0.05 -0.05 -0.04 1.99 1.34 3ng1A1 GLU 213 HG2 -0.38 -0.01 -0.52 -0.04 2.34 1.39 3ng1A1 GLU 213 HG3 -1.54 -0.03 -0.15 -0.04 2.34 0.58 3ng1A1 VAL 214 H -0.08 0.18 0.10 -0.55 8.24 7.90 3ng1A1 VAL 214 HA 0.10 0.11 0.90 -0.75 4.13 4.48 3ng1A1 VAL 214 HB -0.01 0.05 0.30 -0.04 2.12 2.41 3ng1A1 VAL 214 HG13 0.10 -0.04 -0.25 -0.04 0.97 0.73 3ng1A1 VAL 214 HG23 -0.10 0.03 -0.21 -0.04 0.95 0.63 3ng1A1 LEU 215 H 0.08 0.87 0.27 -0.55 8.37 9.05 3ng1A1 LEU 215 HA -0.02 0.25 0.90 -0.75 4.35 4.73 3ng1A1 LEU 215 HB2 0.07 -0.04 0.10 -0.04 1.64 1.73 3ng1A1 LEU 215 HB3 0.06 -0.00 -0.19 -0.04 1.64 1.47 3ng1A1 LEU 215 HG 0.00 0.01 -0.15 -0.04 1.64 1.47 3ng1A1 LEU 215 HD13 0.10 0.01 -0.17 -0.04 0.93 0.82 3ng1A1 LEU 215 HD23 -0.00 -0.01 -0.33 -0.04 0.89 0.51 3ng1A1 LEU 216 H -0.09 0.61 0.34 -0.55 8.37 8.68 3ng1A1 LEU 216 HA -0.21 0.21 0.74 -0.75 4.35 4.34 3ng1A1 LEU 216 HB2 -0.19 -0.02 0.01 -0.04 1.64 1.41 3ng1A1 LEU 216 HB3 -0.14 0.06 0.20 -0.04 1.64 1.72 3ng1A1 LEU 216 HG -0.19 -0.04 -0.32 -0.04 1.64 1.04 3ng1A1 LEU 216 HD13 -0.67 0.02 -0.12 -0.04 0.93 0.12 3ng1A1 LEU 216 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.65 3ng1A1 VAL 217 H -0.14 0.71 0.36 -0.55 8.24 8.62 3ng1A1 VAL 217 HA -0.05 0.20 0.79 -0.75 4.13 4.31 3ng1A1 VAL 217 HB -0.06 -0.14 -0.00 -0.04 2.12 1.88 3ng1A1 VAL 217 HG13 -0.02 -0.00 -0.46 -0.04 0.97 0.45 3ng1A1 VAL 217 HG23 -0.02 0.04 -0.13 -0.04 0.95 0.80 3ng1A1 LEU 218 H -0.05 0.87 0.46 -0.55 8.37 9.11 3ng1A1 LEU 218 HA -0.05 0.11 1.00 -0.75 4.35 4.66 3ng1A1 LEU 218 HB2 -0.06 0.02 -0.01 -0.04 1.64 1.54 3ng1A1 LEU 218 HB3 -0.04 -0.05 -0.13 -0.04 1.64 1.38 3ng1A1 LEU 218 HG -0.08 0.02 -0.16 -0.04 1.64 1.38 3ng1A1 LEU 218 HD13 -0.11 -0.02 -0.33 -0.04 0.93 0.42 3ng1A1 LEU 218 HD23 -0.05 -0.01 -0.28 -0.04 0.89 0.50 3ng1A1 ASP 219 H -0.02 0.17 0.16 -0.55 8.40 8.16 3ng1A1 ASP 219 HA 0.00 0.19 0.80 -0.75 4.63 4.87 3ng1A1 ASP 219 HB2 0.00 0.07 0.17 -0.04 2.71 2.91 3ng1A1 ASP 219 HB3 0.00 -0.04 0.27 -0.04 2.70 2.88 3ng1A1 ALA 220 H 0.02 0.48 0.22 -0.55 8.40 8.57 3ng1A1 ALA 220 HA 0.01 -0.00 0.25 -0.75 4.34 3.85 3ng1A1 ALA 220 HB3 0.07 0.02 -0.08 -0.04 1.41 1.39 3ng1A1 MET 221 H 0.03 0.12 -0.49 -0.55 8.47 7.58 3ng1A1 MET 221 HA 0.04 0.02 0.46 -0.75 4.52 4.29 3ng1A1 MET 221 HB2 0.02 -0.01 0.02 -0.04 2.15 2.14 3ng1A1 MET 221 HB3 0.02 0.03 0.03 -0.04 2.03 2.08 3ng1A1 MET 221 HG2 0.04 0.06 -0.06 -0.04 2.63 2.64 3ng1A1 MET 221 HG3 0.03 -0.04 0.04 -0.04 2.56 2.55 3ng1A1 MET 221 HE3 0.02 -0.02 0.01 -0.04 2.10 2.06 3ng1A1 THR 222 H 0.01 0.62 -0.09 -0.55 8.28 8.28 3ng1A1 THR 222 HA 0.01 0.10 0.46 -0.75 4.39 4.21 3ng1A1 THR 222 HB 0.00 -0.08 0.15 -0.04 4.32 4.35 3ng1A1 THR 222 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 3ng1A1 GLY 223 H 0.01 0.29 -0.82 -0.55 8.43 7.36 3ng1A1 GLY 223 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.80 3ng1A1 GLY 223 HA3 -0.01 0.06 0.42 -0.51 4.01 3.97 3ng1A1 GLN 224 H -0.02 0.24 0.21 -0.55 8.47 8.34 3ng1A1 GLN 224 HA -0.02 0.05 0.31 -0.75 4.36 3.95 3ng1A1 GLN 224 HB2 -0.03 0.17 0.20 -0.04 2.15 2.45 3ng1A1 GLN 224 HB3 -0.02 0.00 0.01 -0.04 2.02 1.97 3ng1A1 GLN 224 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.32 3ng1A1 GLN 224 HG3 -0.03 0.04 0.04 -0.04 2.39 2.40 3ng1A1 GLN 224 HE21 -0.03 0.00 -0.24 -0.04 6.97 6.66 3ng1A1 GLN 224 HE22 -0.03 0.10 -0.11 -0.04 7.69 7.61 3ng1A1 GLU 225 H -0.01 0.18 -0.12 -0.55 8.60 8.10 3ng1A1 GLU 225 HA 0.00 0.04 0.38 -0.75 4.29 3.95 3ng1A1 GLU 225 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.16 3ng1A1 GLU 225 HB3 -0.00 0.29 0.14 -0.04 1.99 2.37 3ng1A1 GLU 225 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 3ng1A1 GLU 225 HG3 0.01 -0.03 -0.35 -0.04 2.34 1.93 3ng1A1 ALA 226 H -0.01 0.43 -0.57 -0.55 8.40 7.71 3ng1A1 ALA 226 HA -0.00 -0.03 0.30 -0.75 4.34 3.85 3ng1A1 ALA 226 HB3 -0.01 -0.01 -0.09 -0.04 1.41 1.26 3ng1A1 LEU 227 H -0.01 0.46 -0.49 -0.55 8.37 7.79 3ng1A1 LEU 227 HA -0.02 0.02 0.40 -0.75 4.35 3.99 3ng1A1 LEU 227 HB2 -0.00 0.12 0.02 -0.04 1.64 1.74 3ng1A1 LEU 227 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.59 3ng1A1 LEU 227 HG -0.02 0.02 0.03 -0.04 1.64 1.63 3ng1A1 LEU 227 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 3ng1A1 LEU 227 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.72 3ng1A1 SER 228 H 0.01 0.71 -0.18 -0.55 8.46 8.45 3ng1A1 SER 228 HA 0.01 0.04 0.36 -0.75 4.49 4.15 3ng1A1 SER 228 HB2 0.02 -0.05 0.02 -0.04 3.95 3.90 3ng1A1 SER 228 HB3 0.01 -0.01 0.17 -0.04 3.93 4.05 3ng1A1 VAL 229 H 0.05 0.24 -0.13 -0.55 8.24 7.85 3ng1A1 VAL 229 HA 0.10 0.02 0.38 -0.75 4.13 3.89 3ng1A1 VAL 229 HB 0.36 -0.08 0.06 -0.04 2.12 2.42 3ng1A1 VAL 229 HG13 0.09 0.02 0.06 -0.04 0.97 1.10 3ng1A1 VAL 229 HG23 0.06 0.04 -0.14 -0.04 0.95 0.87 3ng1A1 ALA 230 H 0.05 0.30 -0.40 -0.55 8.40 7.80 3ng1A1 ALA 230 HA 0.06 -0.06 0.30 -0.75 4.34 3.88 3ng1A1 ALA 230 HB3 -0.01 0.06 0.07 -0.04 1.41 1.48 3ng1A1 ARG 231 H 0.04 0.32 -0.12 -0.55 8.46 8.14 3ng1A1 ARG 231 HA 0.02 0.09 0.41 -0.75 4.34 4.10 3ng1A1 ARG 231 HB2 0.00 0.08 0.12 -0.04 1.90 2.07 3ng1A1 ARG 231 HB3 0.01 0.01 0.08 -0.04 1.80 1.87 3ng1A1 ARG 231 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 3ng1A1 ARG 231 HG3 -0.01 0.06 0.04 -0.04 1.67 1.72 3ng1A1 ARG 231 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 3ng1A1 ARG 231 HD3 -0.00 -0.04 -0.12 -0.04 3.22 3.02 3ng1A1 ALA 232 H 0.06 0.29 -0.18 -0.55 8.40 8.02 3ng1A1 ALA 232 HA -0.02 0.06 0.43 -0.75 4.34 4.05 3ng1A1 ALA 232 HB3 -0.07 0.01 0.11 -0.04 1.41 1.42 3ng1A1 PHE 233 H 0.28 0.41 -0.05 -0.55 8.34 8.44 3ng1A1 PHE 233 HA 0.01 -0.00 0.36 -0.75 4.62 4.23 3ng1A1 PHE 233 HB2 -0.00 0.16 0.07 -0.04 3.15 3.34 3ng1A1 PHE 233 HB3 0.01 -0.01 -0.10 -0.04 3.06 2.92 3ng1A1 PHE 233 HD2 0.01 0.15 -0.11 -0.04 7.28 7.30 3ng1A1 PHE 233 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.28 3ng1A1 PHE 233 HZ 0.01 -0.00 -0.22 -0.04 7.32 7.07 3ng1A1 ASP 234 H 0.13 0.61 -0.10 -0.55 8.40 8.50 3ng1A1 ASP 234 HA 0.06 -0.25 0.60 -0.75 4.63 4.29 3ng1A1 ASP 234 HB2 0.03 0.03 0.12 -0.04 2.71 2.85 3ng1A1 ASP 234 HB3 0.02 0.09 0.09 -0.04 2.70 2.87 3ng1A1 GLU 235 H 0.02 0.55 -0.11 -0.55 8.60 8.52 3ng1A1 GLU 235 HA 0.00 0.08 0.49 -0.75 4.29 4.11 3ng1A1 GLU 235 HB2 -0.00 0.21 0.23 -0.04 2.09 2.49 3ng1A1 GLU 235 HB3 -0.01 -0.06 -0.02 -0.04 1.99 1.86 3ng1A1 GLU 235 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.34 3ng1A1 GLU 235 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.34 3ng1A1 LYS 236 H -0.00 0.35 -0.14 -0.55 8.42 8.08 3ng1A1 LYS 236 HA -0.01 0.16 0.77 -0.75 4.32 4.49 3ng1A1 LYS 236 HB2 -0.05 -0.07 0.02 -0.04 1.87 1.73 3ng1A1 LYS 236 HB3 -0.07 -0.00 0.06 -0.04 1.79 1.74 3ng1A1 LYS 236 HG2 -0.06 -0.18 -0.14 -0.04 1.46 1.04 3ng1A1 LYS 236 HG3 -0.01 0.08 -0.19 -0.04 1.46 1.30 3ng1A1 LYS 236 HD2 -0.01 0.09 0.09 -0.04 1.69 1.82 3ng1A1 LYS 236 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.56 3ng1A1 LYS 236 HE2 -0.03 -0.06 -0.10 -0.04 2.99 2.76 3ng1A1 LYS 236 HE3 -0.02 0.04 -0.49 -0.04 2.99 2.48 3ng1A1 VAL 237 H 0.05 0.46 0.01 -0.55 8.24 8.20 3ng1A1 VAL 237 HA 0.05 0.19 1.02 -0.75 4.13 4.63 3ng1A1 VAL 237 HB 0.15 0.01 0.03 -0.04 2.12 2.27 3ng1A1 VAL 237 HG13 0.15 -0.00 -0.17 -0.04 0.97 0.91 3ng1A1 VAL 237 HG23 0.09 -0.05 -0.13 -0.04 0.95 0.82 3ng1A1 GLY 238 H 0.07 0.16 0.21 -0.55 8.43 8.32 3ng1A1 GLY 238 HA2 0.01 0.11 0.44 -0.51 4.01 4.07 3ng1A1 GLY 238 HA3 0.00 0.23 0.89 -0.51 4.01 4.62 3ng1A1 VAL 239 H 0.02 0.06 0.16 -0.55 8.24 7.93 3ng1A1 VAL 239 HA -0.00 0.11 0.69 -0.75 4.13 4.18 3ng1A1 VAL 239 HB -0.02 0.03 0.08 -0.04 2.12 2.17 3ng1A1 VAL 239 HG13 -0.08 0.01 -0.01 -0.04 0.97 0.85 3ng1A1 VAL 239 HG23 0.03 -0.04 -0.18 -0.04 0.95 0.73 3ng1A1 THR 240 H -0.05 0.49 0.44 -0.55 8.28 8.61 3ng1A1 THR 240 HA -0.05 0.26 0.97 -0.75 4.39 4.81 3ng1A1 THR 240 HB -0.01 0.06 0.15 -0.04 4.32 4.48 3ng1A1 THR 240 HG23 -0.05 0.08 -0.03 -0.04 1.22 1.18 3ng1A1 GLY 241 H -0.12 0.29 0.32 -0.55 8.43 8.38 3ng1A1 GLY 241 HA2 -0.51 0.24 0.59 -0.51 4.01 3.82 3ng1A1 GLY 241 HA3 -0.87 0.00 0.33 -0.51 4.01 2.95 3ng1A1 LEU 242 H -0.44 0.79 0.46 -0.55 8.37 8.63 3ng1A1 LEU 242 HA -0.14 0.21 1.10 -0.75 4.35 4.78 3ng1A1 LEU 242 HB2 -0.23 0.01 -0.09 -0.04 1.64 1.28 3ng1A1 LEU 242 HB3 -0.15 -0.08 -0.00 -0.04 1.64 1.36 3ng1A1 LEU 242 HG -0.19 0.04 -0.41 -0.04 1.64 1.04 3ng1A1 LEU 242 HD13 -0.14 -0.00 -0.16 -0.04 0.93 0.59 3ng1A1 LEU 242 HD23 -0.12 0.01 -0.09 -0.04 0.89 0.65 3ng1A1 VAL 243 H -0.08 0.52 0.24 -0.55 8.24 8.38 3ng1A1 VAL 243 HA 0.02 0.28 0.85 -0.75 4.13 4.53 3ng1A1 VAL 243 HB 0.00 -0.06 -0.04 -0.04 2.12 1.99 3ng1A1 VAL 243 HG13 0.04 -0.01 -0.34 -0.04 0.97 0.62 3ng1A1 VAL 243 HG23 0.14 -0.01 -0.29 -0.04 0.95 0.75 3ng1A1 LEU 244 H -0.06 0.46 0.21 -0.55 8.37 8.44 3ng1A1 LEU 244 HA -0.03 0.19 0.97 -0.75 4.35 4.73 3ng1A1 LEU 244 HB2 -0.06 0.07 0.20 -0.04 1.64 1.81 3ng1A1 LEU 244 HB3 0.01 -0.06 0.00 -0.04 1.64 1.55 3ng1A1 LEU 244 HG -0.20 0.09 -0.07 -0.04 1.64 1.42 3ng1A1 LEU 244 HD13 -0.05 0.00 -0.15 -0.04 0.93 0.69 3ng1A1 LEU 244 HD23 -0.08 -0.01 -0.21 -0.04 0.89 0.55 3ng1A1 THR 245 H 0.00 0.88 0.53 -0.55 8.28 9.13 3ng1A1 THR 245 HA 0.03 0.07 0.97 -0.75 4.39 4.70 3ng1A1 THR 245 HB 0.01 -0.05 0.10 -0.04 4.32 4.34 3ng1A1 THR 245 HG23 0.01 0.02 -0.11 -0.04 1.22 1.09 3ng1A1 LYS 246 H 0.03 0.21 0.20 -0.55 8.42 8.30 3ng1A1 LYS 246 HA 0.02 0.05 0.30 -0.75 4.32 3.95 3ng1A1 LYS 246 HB2 0.03 0.02 0.14 -0.04 1.87 2.01 3ng1A1 LYS 246 HB3 0.03 0.01 0.14 -0.04 1.79 1.93 3ng1A1 LYS 246 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 3ng1A1 LYS 246 HG3 0.02 0.02 -0.26 -0.04 1.46 1.19 3ng1A1 LYS 246 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 3ng1A1 LYS 246 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 3ng1A1 LYS 246 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 3ng1A1 LYS 246 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 3ng1A1 LEU 247 H 0.04 0.58 0.06 -0.55 8.37 8.51 3ng1A1 LEU 247 HA 0.11 0.01 0.45 -0.75 4.35 4.17 3ng1A1 LEU 247 HB2 0.05 0.20 0.04 -0.04 1.64 1.90 3ng1A1 LEU 247 HB3 -0.01 0.09 -0.06 -0.04 1.64 1.62 3ng1A1 LEU 247 HG 0.10 -0.02 -0.15 -0.04 1.64 1.53 3ng1A1 LEU 247 HD13 0.23 0.02 -0.06 -0.04 0.93 1.08 3ng1A1 LEU 247 HD23 0.29 -0.02 -0.04 -0.04 0.89 1.08 3ng1A1 ASP 248 H 0.01 0.09 -0.09 -0.55 8.40 7.86 3ng1A1 ASP 248 HA -0.06 0.24 0.46 -0.75 4.63 4.51 3ng1A1 ASP 248 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 3ng1A1 ASP 248 HB3 -0.01 0.25 0.10 -0.04 2.70 3.00 3ng1A1 GLY 249 H 0.02 0.06 -0.70 -0.55 8.43 7.26 3ng1A1 GLY 249 HA2 0.02 0.21 0.70 -0.51 4.01 4.43 3ng1A1 GLY 249 HA3 0.02 -0.05 0.23 -0.51 4.01 3.70 3ng1A1 ASP 250 H 0.05 0.31 -0.39 -0.55 8.40 7.82 3ng1A1 ASP 250 HA 0.09 0.06 0.77 -0.75 4.63 4.79 3ng1A1 ASP 250 HB2 0.14 0.05 -0.02 -0.04 2.71 2.85 3ng1A1 ASP 250 HB3 0.29 0.18 0.16 -0.04 2.70 3.29 3ng1A1 ALA 251 H 0.09 0.17 0.24 -0.55 8.40 8.36 3ng1A1 ALA 251 HA 0.13 0.03 0.86 -0.75 4.34 4.61 3ng1A1 ALA 251 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 3ng1A1 ARG 252 H 0.09 -0.01 0.11 -0.55 8.46 8.09 3ng1A1 ARG 252 HA -0.00 0.17 0.70 -0.75 4.34 4.45 3ng1A1 ARG 252 HB2 -0.02 -0.18 0.30 -0.04 1.90 1.96 3ng1A1 ARG 252 HB3 -0.07 0.25 0.18 -0.04 1.80 2.12 3ng1A1 ARG 252 HG2 -0.01 0.19 0.12 -0.04 1.67 1.92 3ng1A1 ARG 252 HG3 0.01 -0.10 0.08 -0.04 1.67 1.63 3ng1A1 ARG 252 HD2 -0.00 -0.05 0.08 -0.04 3.22 3.21 3ng1A1 ARG 252 HD3 -0.03 0.01 -0.13 -0.04 3.22 3.03 3ng1A1 GLY 253 H -0.10 -0.00 0.18 -0.55 8.43 7.96 3ng1A1 GLY 253 HA2 -0.74 -0.01 0.26 -0.51 4.01 3.01 3ng1A1 GLY 253 HA3 -1.30 0.37 0.84 -0.51 4.01 3.41 3ng1A1 GLY 254 H -0.15 0.09 0.13 -0.55 8.43 7.95 3ng1A1 GLY 254 HA2 -0.14 0.06 0.17 -0.51 4.01 3.59 3ng1A1 GLY 254 HA3 -0.09 0.22 0.29 -0.51 4.01 3.92 3ng1A1 ALA 255 H -0.07 0.05 -0.22 -0.55 8.40 7.62 3ng1A1 ALA 255 HA -0.04 0.09 0.36 -0.75 4.34 4.00 3ng1A1 ALA 255 HB3 -0.03 0.06 -0.07 -0.04 1.41 1.33 3ng1A1 ALA 256 H -0.07 0.07 -0.17 -0.55 8.40 7.68 3ng1A1 ALA 256 HA -0.07 0.07 0.42 -0.75 4.34 4.00 3ng1A1 ALA 256 HB3 0.12 0.03 0.04 -0.04 1.41 1.56 3ng1A1 LEU 257 H -0.12 0.41 -0.22 -0.55 8.37 7.89 3ng1A1 LEU 257 HA 0.02 0.19 0.40 -0.75 4.35 4.21 3ng1A1 LEU 257 HB2 -0.12 0.01 0.02 -0.04 1.64 1.51 3ng1A1 LEU 257 HB3 -0.05 -0.06 -0.04 -0.04 1.64 1.46 3ng1A1 LEU 257 HG -0.19 0.01 -0.05 -0.04 1.64 1.37 3ng1A1 LEU 257 HD13 -0.19 -0.01 -0.13 -0.04 0.93 0.56 3ng1A1 LEU 257 HD23 0.05 0.01 -0.09 -0.04 0.89 0.83 3ng1A1 SER 258 H -0.05 0.31 -0.21 -0.55 8.46 7.97 3ng1A1 SER 258 HA 0.01 0.10 0.82 -0.75 4.49 4.67 3ng1A1 SER 258 HB2 -0.02 0.06 0.13 -0.04 3.95 4.08 3ng1A1 SER 258 HB3 0.01 -0.13 0.17 -0.04 3.93 3.94 3ng1A1 ALA 259 H -0.04 0.52 -0.08 -0.55 8.40 8.25 3ng1A1 ALA 259 HA -0.04 -0.09 0.35 -0.75 4.34 3.81 3ng1A1 ALA 259 HB3 -0.10 0.06 0.06 -0.04 1.41 1.39 3ng1A1 ARG 260 H -0.02 0.31 -0.25 -0.55 8.46 7.95 3ng1A1 ARG 260 HA -0.04 0.08 0.27 -0.75 4.34 3.90 3ng1A1 ARG 260 HB2 0.00 0.11 -0.02 -0.04 1.90 1.95 3ng1A1 ARG 260 HB3 0.03 0.02 0.07 -0.04 1.80 1.88 3ng1A1 ARG 260 HG2 0.02 -0.06 -0.25 -0.04 1.67 1.33 3ng1A1 ARG 260 HG3 -0.01 -0.01 -0.10 -0.04 1.67 1.50 3ng1A1 ARG 260 HD2 0.01 -0.03 -0.07 -0.04 3.22 3.10 3ng1A1 ARG 260 HD3 0.03 0.18 -0.05 -0.04 3.22 3.34 3ng1A1 HIS 261 H 0.11 0.16 -0.13 -0.55 8.41 8.00 3ng1A1 HIS 261 HA -0.01 0.09 0.37 -0.75 4.63 4.32 3ng1A1 HIS 261 HB2 -0.00 0.01 0.09 -0.04 3.26 3.32 3ng1A1 HIS 261 HB3 -0.01 -0.01 0.17 -0.04 3.20 3.31 3ng1A1 HIS 261 HD2 -0.01 -0.01 -0.19 -0.04 6.97 6.71 3ng1A1 HIS 261 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 3ng1A1 VAL 262 H 0.08 0.59 -0.03 -0.55 8.24 8.33 3ng1A1 VAL 262 HA -0.05 0.02 0.46 -0.75 4.13 3.81 3ng1A1 VAL 262 HB 0.01 0.03 0.05 -0.04 2.12 2.17 3ng1A1 VAL 262 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 3ng1A1 VAL 262 HG23 0.10 -0.01 0.03 -0.04 0.95 1.03 3ng1A1 THR 263 H -0.04 0.71 0.07 -0.55 8.28 8.47 3ng1A1 THR 263 HA -0.05 0.16 0.88 -0.75 4.39 4.63 3ng1A1 THR 263 HB -0.05 -0.06 0.04 -0.04 4.32 4.20 3ng1A1 THR 263 HG23 -0.04 -0.00 -0.01 -0.04 1.22 1.13 3ng1A1 GLY 264 H -0.06 0.47 0.01 -0.55 8.43 8.30 3ng1A1 GLY 264 HA2 -0.06 0.12 0.35 -0.51 4.01 3.91 3ng1A1 GLY 264 HA3 -0.06 0.01 0.36 -0.51 4.01 3.80 3ng1A1 LYS 265 H -0.09 -0.05 -0.58 -0.55 8.42 7.15 3ng1A1 LYS 265 HA -0.11 0.29 0.78 -0.75 4.32 4.53 3ng1A1 LYS 265 HB2 -0.13 -0.15 -0.20 -0.04 1.87 1.34 3ng1A1 LYS 265 HB3 -0.17 0.01 -0.25 -0.04 1.79 1.34 3ng1A1 LYS 265 HG2 -0.07 0.23 -0.27 -0.04 1.46 1.31 3ng1A1 LYS 265 HG3 -0.08 -0.16 -0.17 -0.04 1.46 1.01 3ng1A1 LYS 265 HD2 -0.08 0.04 -0.29 -0.04 1.69 1.32 3ng1A1 LYS 265 HD3 -0.08 0.12 -0.16 -0.04 1.68 1.52 3ng1A1 LYS 265 HE2 -0.05 0.09 -0.09 -0.04 2.99 2.90 3ng1A1 LYS 265 HE3 -0.04 -0.18 -0.03 -0.04 2.99 2.70 3ng1A1 PRO 266 HA -0.15 0.10 0.50 -0.51 4.44 4.37 3ng1A1 PRO 266 HB2 -0.22 0.06 -0.08 -0.04 2.28 1.99 3ng1A1 PRO 266 HB3 -0.10 0.08 0.06 -0.04 2.02 2.03 3ng1A1 PRO 266 HG2 -0.70 -0.05 0.18 -0.04 2.03 1.41 3ng1A1 PRO 266 HG3 -0.13 0.07 0.09 -0.04 2.03 2.02 3ng1A1 PRO 266 HD2 -0.24 0.14 0.14 -0.04 3.68 3.68 3ng1A1 PRO 266 HD3 -0.13 0.22 0.19 -0.04 3.65 3.89 3ng1A1 ILE 267 H -0.19 0.26 0.15 -0.55 8.25 7.92 3ng1A1 ILE 267 HA -0.31 -0.03 0.73 -0.75 4.18 3.82 3ng1A1 ILE 267 HB -0.78 0.09 0.19 -0.04 1.89 1.35 3ng1A1 ILE 267 HG12 -0.34 -0.10 -0.08 -0.04 1.49 0.93 3ng1A1 ILE 267 HG13 -0.31 0.08 0.00 -0.04 1.21 0.94 3ng1A1 ILE 267 HG23 -0.69 -0.05 -0.16 -0.04 0.93 -0.01 3ng1A1 ILE 267 HD13 -0.57 0.00 0.04 -0.04 0.88 0.31 3ng1A1 TYR 268 H -0.19 0.38 0.33 -0.55 8.29 8.27 3ng1A1 TYR 268 HA -0.21 0.33 0.69 -0.75 4.56 4.61 3ng1A1 TYR 268 HB2 0.07 -0.02 0.17 -0.04 3.06 3.23 3ng1A1 TYR 268 HB3 -0.24 -0.03 0.02 -0.04 2.98 2.69 3ng1A1 TYR 268 HD2 -0.13 0.14 -0.13 -0.04 7.15 7.00 3ng1A1 TYR 268 HE2 -0.16 -0.04 -0.26 -0.04 6.85 6.35 3ng1A1 PHE 269 H 0.21 0.22 0.24 -0.55 8.34 8.45 3ng1A1 PHE 269 HA -0.01 0.25 0.98 -0.75 4.62 5.09 3ng1A1 PHE 269 HB2 0.01 -0.10 -0.07 -0.04 3.15 2.95 3ng1A1 PHE 269 HB3 -0.04 -0.00 -0.09 -0.04 3.06 2.89 3ng1A1 PHE 269 HD2 -0.10 -0.05 -0.30 -0.04 7.28 6.78 3ng1A1 PHE 269 HE2 -0.47 0.02 -0.12 -0.04 7.38 6.77 3ng1A1 PHE 269 HZ 0.32 0.04 -0.09 -0.04 7.32 7.55 3ng1A1 ALA 270 H 0.18 0.70 0.27 -0.55 8.40 9.00 3ng1A1 ALA 270 HA 0.10 0.15 0.92 -0.75 4.34 4.75 3ng1A1 ALA 270 HB3 0.25 0.02 -0.10 -0.04 1.41 1.54 3ng1A1 GLY 271 H 0.06 0.76 0.39 -0.55 8.43 9.09 3ng1A1 GLY 271 HA2 0.05 0.40 0.96 -0.51 4.01 4.90 3ng1A1 GLY 271 HA3 0.04 -0.19 0.53 -0.51 4.01 3.88 3ng1A1 VAL 272 H 0.04 0.48 0.06 -0.55 8.24 8.27 3ng1A1 VAL 272 HA 0.02 0.03 0.80 -0.75 4.13 4.23 3ng1A1 VAL 272 HB 0.02 0.03 0.06 -0.04 2.12 2.19 3ng1A1 VAL 272 HG13 0.05 0.04 -0.19 -0.04 0.97 0.83 3ng1A1 VAL 272 HG23 0.04 0.02 -0.20 -0.04 0.95 0.76 3ng1A1 SER 273 H 0.03 0.41 0.12 -0.55 8.46 8.48 3ng1A1 SER 273 HA 0.01 0.04 0.40 -0.75 4.49 4.18 3ng1A1 SER 273 HB2 0.01 0.02 0.18 -0.04 3.95 4.12 3ng1A1 SER 273 HB3 0.02 0.18 -0.42 -0.04 3.93 3.67 3ng1A1 GLU 274 H 0.01 0.17 0.14 -0.55 8.60 8.37 3ng1A1 GLU 274 HA 0.01 0.08 0.44 -0.75 4.29 4.07 3ng1A1 GLU 274 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 3ng1A1 GLU 274 HB3 0.01 0.04 0.04 -0.04 1.99 2.05 3ng1A1 GLU 274 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 3ng1A1 GLU 274 HG3 0.01 0.04 0.02 -0.04 2.34 2.36 3ng1A1 LYS 275 H 0.02 -0.04 -0.29 -0.55 8.42 7.56 3ng1A1 LYS 275 HA 0.01 0.17 0.43 -0.75 4.32 4.17 3ng1A1 LYS 275 HB2 0.02 -0.03 -0.03 -0.04 1.87 1.78 3ng1A1 LYS 275 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 3ng1A1 LYS 275 HG2 0.01 0.05 0.00 -0.04 1.46 1.49 3ng1A1 LYS 275 HG3 0.01 -0.08 0.01 -0.04 1.46 1.37 3ng1A1 LYS 275 HD2 0.01 0.04 -0.01 -0.04 1.69 1.70 3ng1A1 LYS 275 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 3ng1A1 LYS 275 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3ng1A1 LYS 275 HE3 0.02 -0.06 -0.07 -0.04 2.99 2.85 3ng1A1 PRO 276 HA 0.02 0.08 0.37 -0.51 4.44 4.40 3ng1A1 PRO 276 HB2 0.02 0.11 -0.03 -0.04 2.28 2.34 3ng1A1 PRO 276 HB3 0.02 0.04 0.08 -0.04 2.02 2.11 3ng1A1 PRO 276 HG2 0.02 0.04 0.05 -0.04 2.03 2.09 3ng1A1 PRO 276 HG3 0.01 0.10 0.06 -0.04 2.03 2.17 3ng1A1 PRO 276 HD2 0.01 0.04 0.21 -0.04 3.68 3.91 3ng1A1 PRO 276 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 3ng1A1 GLU 277 H 0.03 0.01 -0.51 -0.55 8.60 7.58 3ng1A1 GLU 277 HA 0.06 0.26 0.70 -0.75 4.29 4.56 3ng1A1 GLU 277 HB2 0.04 -0.05 -0.06 -0.04 2.09 1.98 3ng1A1 GLU 277 HB3 0.06 0.07 0.11 -0.04 1.99 2.19 3ng1A1 GLU 277 HG2 0.03 0.05 -0.02 -0.04 2.34 2.35 3ng1A1 GLU 277 HG3 0.03 0.08 -0.15 -0.04 2.34 2.26 3ng1A1 GLY 278 H 0.03 0.72 -0.44 -0.55 8.43 8.20 3ng1A1 GLY 278 HA2 0.04 0.04 0.32 -0.51 4.01 3.90 3ng1A1 GLY 278 HA3 0.03 0.13 0.34 -0.51 4.01 3.99 3ng1A1 LEU 279 H 0.06 0.66 -0.60 -0.55 8.37 7.94 3ng1A1 LEU 279 HA 0.05 0.15 0.88 -0.75 4.35 4.67 3ng1A1 LEU 279 HB2 0.01 -0.05 -0.27 -0.04 1.64 1.28 3ng1A1 LEU 279 HB3 0.01 0.10 -0.09 -0.04 1.64 1.61 3ng1A1 LEU 279 HG -0.03 0.05 -0.30 -0.04 1.64 1.32 3ng1A1 LEU 279 HD13 0.01 -0.03 -0.23 -0.04 0.93 0.64 3ng1A1 LEU 279 HD23 -0.23 0.00 -0.28 -0.04 0.89 0.34 3ng1A1 GLU 280 H 0.09 0.53 0.30 -0.55 8.60 8.98 3ng1A1 GLU 280 HA -0.00 0.23 0.82 -0.75 4.29 4.59 3ng1A1 GLU 280 HB2 0.10 0.11 0.09 -0.04 2.09 2.34 3ng1A1 GLU 280 HB3 0.11 0.07 -0.04 -0.04 1.99 2.08 3ng1A1 GLU 280 HG2 0.07 -0.14 -0.13 -0.04 2.34 2.11 3ng1A1 GLU 280 HG3 0.08 -0.01 -0.08 -0.04 2.34 2.29 3ng1A1 PRO 281 HA -0.62 0.23 0.64 -0.51 4.44 4.18 3ng1A1 PRO 281 HB2 -0.85 -0.04 -0.04 -0.04 2.28 1.31 3ng1A1 PRO 281 HB3 -0.50 0.10 0.08 -0.04 2.02 1.66 3ng1A1 PRO 281 HG2 0.04 0.04 0.05 -0.04 2.03 2.12 3ng1A1 PRO 281 HG3 -0.26 0.06 0.05 -0.04 2.03 1.84 3ng1A1 PRO 281 HD2 0.07 0.08 0.20 -0.04 3.68 3.98 3ng1A1 PRO 281 HD3 -0.11 0.16 0.21 -0.04 3.65 3.88 3ng1A1 PHE 282 H -0.21 0.67 0.21 -0.55 8.34 8.45 3ng1A1 PHE 282 HA -0.16 -0.02 0.51 -0.75 4.62 4.19 3ng1A1 PHE 282 HB2 -0.10 -0.12 -0.37 -0.04 3.15 2.52 3ng1A1 PHE 282 HB3 -0.14 0.36 0.06 -0.04 3.06 3.30 3ng1A1 PHE 282 HD2 -0.02 0.02 -0.11 -0.04 7.28 7.13 3ng1A1 PHE 282 HE2 0.05 0.13 -0.02 -0.04 7.38 7.50 3ng1A1 PHE 282 HZ 0.07 -0.02 -0.06 -0.04 7.32 7.28 3ng1A1 TYR 283 H -0.37 0.16 0.07 -0.55 8.29 7.60 3ng1A1 TYR 283 HA -0.14 0.26 0.93 -0.75 4.56 4.86 3ng1A1 TYR 283 HB2 -0.15 -0.05 0.16 -0.04 3.06 2.98 3ng1A1 TYR 283 HB3 -0.09 -0.13 0.05 -0.04 2.98 2.77 3ng1A1 TYR 283 HD2 -0.05 -0.04 -0.03 -0.04 7.15 6.99 3ng1A1 TYR 283 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.75 3ng1A1 PRO 284 HA -0.21 0.05 0.34 -0.51 4.44 4.11 3ng1A1 PRO 284 HB2 -0.00 0.26 -0.09 -0.04 2.28 2.41 3ng1A1 PRO 284 HB3 0.05 -0.00 -0.26 -0.04 2.02 1.76 3ng1A1 PRO 284 HG2 0.08 0.15 -0.67 -0.04 2.03 1.55 3ng1A1 PRO 284 HG3 0.20 0.20 -0.18 -0.04 2.03 2.21 3ng1A1 PRO 284 HD2 0.03 -0.02 0.09 -0.04 3.68 3.74 3ng1A1 PRO 284 HD3 -0.02 0.43 -0.02 -0.04 3.65 4.00 3ng1A1 GLU 285 H 0.01 0.19 -0.09 -0.55 8.60 8.16 3ng1A1 GLU 285 HA -0.01 0.09 0.41 -0.75 4.29 4.03 3ng1A1 GLU 285 HB2 0.05 -0.05 0.09 -0.04 2.09 2.14 3ng1A1 GLU 285 HB3 0.12 0.02 -0.03 -0.04 1.99 2.06 3ng1A1 GLU 285 HG2 0.12 -0.01 0.02 -0.04 2.34 2.43 3ng1A1 GLU 285 HG3 0.03 0.19 0.07 -0.04 2.34 2.59 3ng1A1 ARG 286 H 0.02 0.08 -0.24 -0.55 8.46 7.76 3ng1A1 ARG 286 HA 0.01 0.06 0.36 -0.75 4.34 4.02 3ng1A1 ARG 286 HB2 -0.11 -0.02 0.06 -0.04 1.90 1.80 3ng1A1 ARG 286 HB3 0.01 0.09 0.08 -0.04 1.80 1.93 3ng1A1 ARG 286 HG2 -0.04 0.03 -0.08 -0.04 1.67 1.54 3ng1A1 ARG 286 HG3 -0.03 -0.01 -0.09 -0.04 1.67 1.51 3ng1A1 ARG 286 HD2 -0.07 0.00 -0.01 -0.04 3.22 3.10 3ng1A1 ARG 286 HD3 -0.17 -0.02 -0.01 -0.04 3.22 2.98 3ng1A1 LEU 287 H -0.07 0.55 -0.17 -0.55 8.37 8.13 3ng1A1 LEU 287 HA -0.01 0.05 0.42 -0.75 4.35 4.05 3ng1A1 LEU 287 HB2 -0.18 -0.02 0.04 -0.04 1.64 1.44 3ng1A1 LEU 287 HB3 -0.14 0.10 0.06 -0.04 1.64 1.63 3ng1A1 LEU 287 HG 0.18 0.01 -0.23 -0.04 1.64 1.56 3ng1A1 LEU 287 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 3ng1A1 LEU 287 HD23 0.25 -0.02 -0.10 -0.04 0.89 0.99 3ng1A1 ALA 288 H -0.01 0.59 -0.18 -0.55 8.40 8.26 3ng1A1 ALA 288 HA 0.05 -0.00 0.36 -0.75 4.34 3.99 3ng1A1 ALA 288 HB3 -0.19 0.04 0.05 -0.04 1.41 1.27 3ng1A1 GLY 289 H 0.17 0.52 -0.19 -0.55 8.43 8.38 3ng1A1 GLY 289 HA2 0.22 0.01 0.36 -0.51 4.01 4.08 3ng1A1 GLY 289 HA3 0.13 0.05 0.26 -0.51 4.01 3.94 3ng1A1 ARG 290 H 0.06 0.44 -0.21 -0.55 8.46 8.19 3ng1A1 ARG 290 HA 0.03 0.12 0.38 -0.75 4.34 4.11 3ng1A1 ARG 290 HB2 0.01 0.05 0.13 -0.04 1.90 2.05 3ng1A1 ARG 290 HB3 -0.00 -0.01 -0.02 -0.04 1.80 1.73 3ng1A1 ARG 290 HG2 0.00 0.00 -0.02 -0.04 1.67 1.61 3ng1A1 ARG 290 HG3 0.00 0.29 0.06 -0.04 1.67 1.99 3ng1A1 ARG 290 HD2 -0.02 -0.05 -0.09 -0.04 3.22 3.02 3ng1A1 ARG 290 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.12 3ng1A1 ILE 291 H 0.09 0.51 -0.21 -0.55 8.25 8.09 3ng1A1 ILE 291 HA 0.10 0.08 0.44 -0.75 4.18 4.04 3ng1A1 ILE 291 HB 0.13 0.13 0.14 -0.04 1.89 2.25 3ng1A1 ILE 291 HG12 0.34 -0.01 0.03 -0.04 1.49 1.81 3ng1A1 ILE 291 HG13 0.18 0.06 0.05 -0.04 1.21 1.46 3ng1A1 ILE 291 HG23 0.12 -0.04 -0.16 -0.04 0.93 0.81 3ng1A1 ILE 291 HD13 0.28 -0.04 -0.11 -0.04 0.88 0.97 3ng1A1 LEU 292 H 0.10 0.36 -0.32 -0.55 8.37 7.97 3ng1A1 LEU 292 HA 0.07 0.07 0.52 -0.75 4.35 4.26 3ng1A1 LEU 292 HB2 0.13 0.05 0.09 -0.04 1.64 1.86 3ng1A1 LEU 292 HB3 0.09 -0.07 0.14 -0.04 1.64 1.76 3ng1A1 LEU 292 HG 0.14 0.12 -0.02 -0.04 1.64 1.84 3ng1A1 LEU 292 HD13 0.18 -0.03 -0.11 -0.04 0.93 0.92 3ng1A1 LEU 292 HD23 0.11 -0.00 -0.14 -0.04 0.89 0.82 3ng1A1 GLY 293 H 0.05 0.38 -1.00 -0.55 8.43 7.31 3ng1A1 GLY 293 HA2 0.02 0.08 0.26 -0.51 4.01 3.87 3ng1A1 GLY 293 HA3 0.03 -0.08 0.27 -0.51 4.01 3.72 3ng1A1 MET 294 H 0.04 0.70 -0.31 -0.55 8.47 8.35 3ng1A1 MET 294 HA -0.00 0.14 0.44 -0.75 4.52 4.35 3ng1A1 MET 294 HB2 0.01 -0.05 -0.01 -0.04 2.15 2.06 3ng1A1 MET 294 HB3 -0.03 -0.06 0.01 -0.04 2.03 1.90 3ng1A1 MET 294 HG2 -0.01 -0.01 -0.08 -0.04 2.63 2.49 3ng1A1 MET 294 HG3 0.04 0.16 -0.16 -0.04 2.56 2.56 3ng1A1 MET 294 HE3 -0.06 -0.00 -0.07 -0.04 2.10 1.93