============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 3 0.840 -15.456 6.531 44.004 -99.200 -91.000 HIS 11 0.900 -12.026 16.892 34.752 -99.200 -91.000 PHE 13 1.000 -18.998 18.587 31.651 -99.200 -91.000 PHE 16 1.000 -31.682 22.103 30.638 -99.200 -91.000 HIS 20 0.900 -38.306 26.946 19.918 -99.200 -91.000 TYR 23 0.840 -41.932 23.660 14.218 -99.200 -91.000 TRP 25 1.040 -33.964 16.761 20.197 -99.200 -91.000 TRP6 25 1.020 -35.207 16.117 22.096 -99.200 -91.000 TYR 27 0.840 -28.886 19.271 22.895 -99.200 -91.000 PHE 30 1.000 -30.322 23.340 35.731 -99.200 -91.000 PHE 33 1.000 -22.911 19.371 38.626 -99.200 -91.000 PHE 37 1.000 -19.695 8.866 42.530 -99.200 -91.000 PHE 39 1.000 -18.770 1.850 41.123 -99.200 -91.000 HIS 62 0.900 -32.058 34.166 23.776 -99.200 -91.000 HIS 68 0.900 -38.777 35.341 29.493 -99.200 -91.000 PHE 74 1.000 -40.617 28.307 31.545 -99.200 -91.000 TYR 80 0.840 -39.518 26.890 45.782 -99.200 -91.000 PHE 85 1.000 -31.304 11.765 42.264 -99.200 -91.000 TRP 126 1.040 -2.746 14.914 37.839 -99.200 -91.000 TRP6 126 1.020 -4.930 14.636 36.981 -99.200 -91.000 PHE 133 1.000 -20.294 5.343 38.193 -99.200 -91.000 PHE 144 1.000 -40.140 16.925 40.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y0gB1 ALA 23 HA -0.03 -0.07 0.20 -0.75 4.34 3.68 1y0gB1 ALA 23 HB3 -0.11 -0.01 0.04 -0.04 1.41 1.30 1y0gB1 ASP 24 H -0.14 0.12 0.12 -0.55 8.40 7.95 1y0gB1 ASP 24 HA 0.03 0.15 0.82 -0.75 4.63 4.88 1y0gB1 ASP 24 HB2 -0.08 -0.06 0.07 -0.04 2.71 2.60 1y0gB1 ASP 24 HB3 -0.05 0.01 -0.03 -0.04 2.70 2.60 1y0gB1 TYR 25 H -0.07 0.46 0.30 -0.55 8.29 8.43 1y0gB1 TYR 25 HA -0.17 0.26 1.01 -0.75 4.56 4.90 1y0gB1 TYR 25 HB2 -1.66 0.08 -0.01 -0.04 3.06 1.43 1y0gB1 TYR 25 HB3 -0.53 -0.14 -0.18 -0.04 2.98 2.09 1y0gB1 TYR 25 HD2 -0.07 0.06 -0.39 -0.04 7.15 6.71 1y0gB1 TYR 25 HE2 0.21 0.10 -0.17 -0.04 6.85 6.95 1y0gB1 LYS 26 H -0.00 0.63 0.30 -0.55 8.42 8.79 1y0gB1 LYS 26 HA -0.00 0.15 1.01 -0.75 4.32 4.73 1y0gB1 LYS 26 HB2 -0.02 -0.02 0.04 -0.04 1.87 1.83 1y0gB1 LYS 26 HB3 0.01 0.01 0.22 -0.04 1.79 1.99 1y0gB1 LYS 26 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.41 1y0gB1 LYS 26 HG3 0.01 0.13 -0.06 -0.04 1.46 1.50 1y0gB1 LYS 26 HD2 0.01 0.12 0.17 -0.04 1.69 1.96 1y0gB1 LYS 26 HD3 -0.00 -0.03 0.06 -0.04 1.68 1.66 1y0gB1 LYS 26 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 1y0gB1 LYS 26 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.96 1y0gB1 ILE 27 H 0.09 0.58 0.30 -0.55 8.25 8.68 1y0gB1 ILE 27 HA 0.21 0.12 0.49 -0.75 4.18 4.24 1y0gB1 ILE 27 HB 0.07 -0.05 0.09 -0.04 1.89 1.97 1y0gB1 ILE 27 HG12 0.43 -0.00 -0.22 -0.04 1.49 1.65 1y0gB1 ILE 27 HG13 0.28 0.05 -0.40 -0.04 1.21 1.10 1y0gB1 ILE 27 HG23 0.10 -0.01 -0.22 -0.04 0.93 0.76 1y0gB1 ILE 27 HD13 0.27 0.00 -0.26 -0.04 0.88 0.84 1y0gB1 ASP 28 H 0.12 0.68 0.34 -0.55 8.40 8.99 1y0gB1 ASP 28 HA 0.02 0.03 0.57 -0.75 4.63 4.50 1y0gB1 ASP 28 HB2 0.13 0.09 0.07 -0.04 2.71 2.95 1y0gB1 ASP 28 HB3 0.15 0.07 0.21 -0.04 2.70 3.08 1y0gB1 LYS 29 H -0.07 0.44 0.35 -0.55 8.42 8.59 1y0gB1 LYS 29 HA -0.25 0.15 0.59 -0.75 4.32 4.05 1y0gB1 LYS 29 HB2 -0.21 0.05 0.17 -0.04 1.87 1.84 1y0gB1 LYS 29 HB3 -0.11 -0.04 0.18 -0.04 1.79 1.78 1y0gB1 LYS 29 HG2 -0.13 -0.02 -0.10 -0.04 1.46 1.17 1y0gB1 LYS 29 HG3 -0.24 0.06 0.16 -0.04 1.46 1.40 1y0gB1 LYS 29 HD2 -0.15 0.06 0.10 -0.04 1.69 1.67 1y0gB1 LYS 29 HD3 -0.09 -0.06 0.03 -0.04 1.68 1.52 1y0gB1 LYS 29 HE2 -0.06 -0.05 -0.04 -0.04 2.99 2.81 1y0gB1 LYS 29 HE3 -0.08 -0.01 0.01 -0.04 2.99 2.87 1y0gB1 GLU 30 H -0.07 0.07 0.04 -0.55 8.60 8.09 1y0gB1 GLU 30 HA -0.08 0.13 0.44 -0.75 4.29 4.02 1y0gB1 GLU 30 HB2 -0.05 -0.06 0.04 -0.04 2.09 1.98 1y0gB1 GLU 30 HB3 -0.07 0.06 0.00 -0.04 1.99 1.94 1y0gB1 GLU 30 HG2 -0.05 0.04 0.04 -0.04 2.34 2.33 1y0gB1 GLU 30 HG3 -0.05 0.02 0.07 -0.04 2.34 2.33 1y0gB1 GLY 31 H -0.04 0.01 -0.25 -0.55 8.43 7.60 1y0gB1 GLY 31 HA2 -0.12 0.21 0.72 -0.51 4.01 4.32 1y0gB1 GLY 31 HA3 -0.01 -0.03 0.22 -0.51 4.01 3.68 1y0gB1 GLN 32 H -0.18 0.01 -0.73 -0.55 8.47 7.02 1y0gB1 GLN 32 HA -0.29 0.09 0.41 -0.75 4.36 3.81 1y0gB1 GLN 32 HB2 -0.20 0.07 -0.06 -0.04 2.15 1.91 1y0gB1 GLN 32 HB3 -0.25 0.03 0.12 -0.04 2.02 1.87 1y0gB1 GLN 32 HG2 -0.19 -0.05 0.11 -0.04 2.40 2.23 1y0gB1 GLN 32 HG3 -0.52 0.01 0.15 -0.04 2.39 2.00 1y0gB1 GLN 32 HE21 -0.25 -0.06 0.16 -0.04 6.97 6.78 1y0gB1 GLN 32 HE22 -0.16 -0.02 0.12 -0.04 7.69 7.59 1y0gB1 HIS 33 H -0.10 0.32 -0.14 -0.55 8.41 7.95 1y0gB1 HIS 33 HA 0.06 0.18 0.73 -0.75 4.63 4.86 1y0gB1 HIS 33 HB2 0.06 -0.08 0.15 -0.04 3.26 3.34 1y0gB1 HIS 33 HB3 0.11 -0.04 0.12 -0.04 3.20 3.35 1y0gB1 HIS 33 HD2 0.14 -0.01 -0.02 -0.04 6.97 7.04 1y0gB1 HIS 33 HE1 0.01 -0.06 -0.03 -0.04 7.75 7.62 1y0gB1 ALA 34 H -0.61 0.48 -0.45 -0.55 8.40 7.27 1y0gB1 ALA 34 HA 0.15 0.20 0.58 -0.75 4.34 4.51 1y0gB1 ALA 34 HB3 0.05 -0.00 -0.05 -0.04 1.41 1.37 1y0gB1 PHE 35 H 0.30 0.80 0.33 -0.55 8.34 9.21 1y0gB1 PHE 35 HA 0.27 0.14 0.74 -0.75 4.62 5.02 1y0gB1 PHE 35 HB2 0.06 -0.04 0.08 -0.04 3.15 3.21 1y0gB1 PHE 35 HB3 0.05 -0.01 -0.01 -0.04 3.06 3.05 1y0gB1 PHE 35 HD2 0.07 -0.04 -0.13 -0.04 7.28 7.14 1y0gB1 PHE 35 HE2 0.05 -0.04 -0.03 -0.04 7.38 7.32 1y0gB1 PHE 35 HZ 0.00 0.04 0.05 -0.04 7.32 7.37 1y0gB1 VAL 36 H 0.04 0.25 0.03 -0.55 8.24 8.01 1y0gB1 VAL 36 HA -0.09 0.17 0.94 -0.75 4.13 4.40 1y0gB1 VAL 36 HB -0.31 0.02 0.18 -0.04 2.12 1.96 1y0gB1 VAL 36 HG13 -0.07 0.00 -0.13 -0.04 0.97 0.73 1y0gB1 VAL 36 HG23 -0.99 -0.01 -0.17 -0.04 0.95 -0.26 1y0gB1 ASN 37 H 0.07 0.61 0.11 -0.55 8.53 8.76 1y0gB1 ASN 37 HA 0.02 0.16 0.99 -0.75 4.76 5.17 1y0gB1 ASN 37 HB2 0.02 0.07 0.12 -0.04 2.88 3.05 1y0gB1 ASN 37 HB3 -0.03 0.01 0.22 -0.04 2.79 2.95 1y0gB1 ASN 37 HD21 -0.12 -0.03 -0.06 -0.04 7.03 6.79 1y0gB1 ASN 37 HD22 -0.06 0.00 -0.04 -0.04 7.74 7.60 1y0gB1 PHE 38 H -0.26 0.54 0.43 -0.55 8.34 8.49 1y0gB1 PHE 38 HA -0.03 0.19 0.73 -0.75 4.62 4.75 1y0gB1 PHE 38 HB2 0.00 0.07 0.07 -0.04 3.15 3.25 1y0gB1 PHE 38 HB3 0.05 0.05 -0.26 -0.04 3.06 2.85 1y0gB1 PHE 38 HD2 0.02 0.05 -0.44 -0.04 7.28 6.87 1y0gB1 PHE 38 HE2 -0.46 0.02 -0.28 -0.04 7.38 6.62 1y0gB1 PHE 38 HZ -0.23 -0.04 -0.19 -0.04 7.32 6.82 1y0gB1 ARG 39 H 0.13 0.53 0.38 -0.55 8.46 8.95 1y0gB1 ARG 39 HA -0.09 0.45 0.84 -0.75 4.34 4.79 1y0gB1 ARG 39 HB2 -0.64 -0.05 -0.01 -0.04 1.90 1.16 1y0gB1 ARG 39 HB3 -0.81 0.02 -0.15 -0.04 1.80 0.83 1y0gB1 ARG 39 HG2 -0.37 -0.02 -0.04 -0.04 1.67 1.21 1y0gB1 ARG 39 HG3 -0.47 -0.03 -0.15 -0.04 1.67 0.97 1y0gB1 ARG 39 HD2 -1.51 -0.03 -0.10 -0.04 3.22 1.54 1y0gB1 ARG 39 HD3 -0.70 0.02 -0.10 -0.04 3.22 2.39 1y0gB1 ILE 40 H 0.21 0.52 0.36 -0.55 8.25 8.78 1y0gB1 ILE 40 HA 0.36 0.07 0.60 -0.75 4.18 4.45 1y0gB1 ILE 40 HB 0.15 0.02 -0.01 -0.04 1.89 2.01 1y0gB1 ILE 40 HG12 0.03 0.07 0.06 -0.04 1.49 1.60 1y0gB1 ILE 40 HG13 0.09 0.11 0.26 -0.04 1.21 1.63 1y0gB1 ILE 40 HG23 0.10 0.03 -0.08 -0.04 0.93 0.94 1y0gB1 ILE 40 HD13 0.04 0.02 -0.14 -0.04 0.88 0.75 1y0gB1 GLN 41 H -0.16 0.19 0.18 -0.55 8.47 8.14 1y0gB1 GLN 41 HA -0.33 0.25 0.77 -0.75 4.36 4.30 1y0gB1 GLN 41 HB2 -0.35 0.07 0.02 -0.04 2.15 1.86 1y0gB1 GLN 41 HB3 -0.40 -0.18 0.06 -0.04 2.02 1.45 1y0gB1 GLN 41 HG2 -1.86 0.01 -0.11 -0.04 2.40 0.40 1y0gB1 GLN 41 HG3 -1.38 0.01 0.05 -0.04 2.39 1.03 1y0gB1 GLN 41 HE21 -0.35 0.03 -0.05 -0.04 6.97 6.55 1y0gB1 GLN 41 HE22 -1.22 -0.03 -0.07 -0.04 7.69 6.33 1y0gB1 HIS 42 H -0.08 0.64 0.34 -0.55 8.41 8.76 1y0gB1 HIS 42 HA -0.11 0.24 0.90 -0.75 4.63 4.90 1y0gB1 HIS 42 HB2 -0.05 0.08 0.01 -0.04 3.26 3.26 1y0gB1 HIS 42 HB3 -0.05 -0.07 0.14 -0.04 3.20 3.17 1y0gB1 HIS 42 HD2 -0.08 0.05 0.04 -0.04 6.97 6.94 1y0gB1 HIS 42 HE1 -0.03 0.00 -0.05 -0.04 7.75 7.64 1y0gB1 LEU 43 H -0.35 0.36 0.06 -0.55 8.37 7.90 1y0gB1 LEU 43 HA -0.44 0.11 0.34 -0.75 4.35 3.61 1y0gB1 LEU 43 HB2 -0.86 0.13 0.07 -0.04 1.64 0.93 1y0gB1 LEU 43 HB3 -0.99 0.03 0.18 -0.04 1.64 0.82 1y0gB1 LEU 43 HG -1.43 -0.07 -0.25 -0.04 1.64 -0.16 1y0gB1 LEU 43 HD13 -0.28 0.01 -0.03 -0.04 0.93 0.59 1y0gB1 LEU 43 HD23 -0.35 0.03 0.04 -0.04 0.89 0.57 1y0gB1 GLY 44 H -0.28 0.01 -0.78 -0.55 8.43 6.84 1y0gB1 GLY 44 HA2 -0.23 -0.00 0.21 -0.51 4.01 3.47 1y0gB1 GLY 44 HA3 -0.18 0.09 0.43 -0.51 4.01 3.85 1y0gB1 TYR 45 H -0.18 0.45 -0.26 -0.55 8.29 7.75 1y0gB1 TYR 45 HA -0.09 0.19 0.86 -0.75 4.56 4.76 1y0gB1 TYR 45 HB2 -0.04 0.08 0.09 -0.04 3.06 3.15 1y0gB1 TYR 45 HB3 -0.03 -0.04 0.03 -0.04 2.98 2.90 1y0gB1 TYR 45 HD2 -0.06 0.03 -0.25 -0.04 7.15 6.83 1y0gB1 TYR 45 HE2 -0.06 -0.03 -0.01 -0.04 6.85 6.71 1y0gB1 SER 46 H -0.04 0.14 0.23 -0.55 8.46 8.24 1y0gB1 SER 46 HA -0.03 0.16 0.52 -0.75 4.49 4.38 1y0gB1 SER 46 HB2 0.12 0.01 0.16 -0.04 3.95 4.20 1y0gB1 SER 46 HB3 0.09 0.12 -0.07 -0.04 3.93 4.03 1y0gB1 TRP 47 H 0.25 0.20 0.14 -0.55 7.97 8.01 1y0gB1 TRP 47 HA -0.06 0.11 0.73 -0.75 4.62 4.64 1y0gB1 TRP 47 HB2 0.06 0.01 0.10 -0.04 3.23 3.36 1y0gB1 TRP 47 HB3 -0.40 0.04 -0.12 -0.04 3.23 2.71 1y0gB1 TRP 47 HD1 0.05 0.01 -0.04 -0.04 7.22 7.20 1y0gB1 TRP 47 HE1 0.01 0.03 -0.07 -0.04 10.20 10.13 1y0gB1 TRP 47 HE3 -0.18 -0.03 -0.25 -0.04 7.59 7.09 1y0gB1 TRP 47 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.36 1y0gB1 TRP 47 HZ3 -0.06 0.03 -0.16 -0.04 7.13 6.90 1y0gB1 TRP 47 HH2 -0.02 0.03 -0.03 -0.04 7.19 7.12 1y0gB1 LEU 48 H 0.16 0.70 0.24 -0.55 8.37 8.93 1y0gB1 LEU 48 HA 0.09 0.12 0.89 -0.75 4.35 4.69 1y0gB1 LEU 48 HB2 0.04 -0.06 -0.03 -0.04 1.64 1.54 1y0gB1 LEU 48 HB3 0.06 0.05 0.17 -0.04 1.64 1.87 1y0gB1 LEU 48 HG -0.04 0.01 0.05 -0.04 1.64 1.62 1y0gB1 LEU 48 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.73 1y0gB1 LEU 48 HD23 0.01 0.02 -0.20 -0.04 0.89 0.69 1y0gB1 TYR 49 H 0.21 0.16 0.19 -0.55 8.29 8.30 1y0gB1 TYR 49 HA -0.16 0.30 1.15 -0.75 4.56 5.09 1y0gB1 TYR 49 HB2 -0.10 -0.03 0.12 -0.04 3.06 3.01 1y0gB1 TYR 49 HB3 -0.19 0.05 0.08 -0.04 2.98 2.87 1y0gB1 TYR 49 HD2 -0.07 0.06 -0.03 -0.04 7.15 7.07 1y0gB1 TYR 49 HE2 -0.07 -0.01 -0.07 -0.04 6.85 6.66 1y0gB1 GLY 50 H -0.65 0.61 0.46 -0.55 8.43 8.31 1y0gB1 GLY 50 HA2 -0.37 0.21 0.87 -0.51 4.01 4.21 1y0gB1 GLY 50 HA3 -1.13 -0.04 0.25 -0.51 4.01 2.58 1y0gB1 THR 51 H -0.32 0.41 0.40 -0.55 8.28 8.22 1y0gB1 THR 51 HA -0.08 0.25 0.84 -0.75 4.39 4.65 1y0gB1 THR 51 HB -0.07 0.02 -0.23 -0.04 4.32 4.00 1y0gB1 THR 51 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 1y0gB1 PHE 52 H 0.23 0.48 0.16 -0.55 8.34 8.65 1y0gB1 PHE 52 HA 0.12 0.17 0.64 -0.75 4.62 4.80 1y0gB1 PHE 52 HB2 -0.01 0.04 0.15 -0.04 3.15 3.28 1y0gB1 PHE 52 HB3 0.07 -0.01 -0.06 -0.04 3.06 3.02 1y0gB1 PHE 52 HD2 0.10 0.06 -0.13 -0.04 7.28 7.27 1y0gB1 PHE 52 HE2 -0.10 0.07 -0.08 -0.04 7.38 7.22 1y0gB1 PHE 52 HZ -0.18 0.02 -0.10 -0.04 7.32 7.02 1y0gB1 LYS 53 H 0.14 0.55 0.02 -0.55 8.42 8.58 1y0gB1 LYS 53 HA 0.19 0.06 0.41 -0.75 4.32 4.23 1y0gB1 LYS 53 HB2 0.09 0.07 0.09 -0.04 1.87 2.08 1y0gB1 LYS 53 HB3 0.07 -0.01 0.07 -0.04 1.79 1.88 1y0gB1 LYS 53 HG2 0.08 -0.02 0.01 -0.04 1.46 1.49 1y0gB1 LYS 53 HG3 0.06 0.04 -0.01 -0.04 1.46 1.52 1y0gB1 LYS 53 HD2 0.04 0.03 -0.01 -0.04 1.69 1.70 1y0gB1 LYS 53 HD3 0.04 -0.00 0.01 -0.04 1.68 1.69 1y0gB1 LYS 53 HE2 0.04 0.02 -0.00 -0.04 2.99 3.00 1y0gB1 LYS 53 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 1y0gB1 ASP 54 H 0.24 0.11 -0.27 -0.55 8.40 7.93 1y0gB1 ASP 54 HA 0.07 0.22 1.03 -0.75 4.63 5.19 1y0gB1 ASP 54 HB2 0.08 0.02 -0.04 -0.04 2.71 2.72 1y0gB1 ASP 54 HB3 0.12 -0.04 0.22 -0.04 2.70 2.96 1y0gB1 PHE 55 H -0.09 0.37 0.18 -0.55 8.34 8.24 1y0gB1 PHE 55 HA 0.02 0.13 0.69 -0.75 4.62 4.71 1y0gB1 PHE 55 HB2 0.01 0.16 0.21 -0.04 3.15 3.49 1y0gB1 PHE 55 HB3 0.03 -0.02 -0.14 -0.04 3.06 2.89 1y0gB1 PHE 55 HD2 0.03 0.08 -0.23 -0.04 7.28 7.12 1y0gB1 PHE 55 HE2 -0.01 0.00 -0.19 -0.04 7.38 7.14 1y0gB1 PHE 55 HZ -0.05 -0.13 -0.55 -0.04 7.32 6.55 1y0gB1 ASP 56 H 0.19 0.52 0.40 -0.55 8.40 8.97 1y0gB1 ASP 56 HA -0.14 0.13 0.74 -0.75 4.63 4.60 1y0gB1 ASP 56 HB2 -0.03 0.02 -0.22 -0.04 2.71 2.43 1y0gB1 ASP 56 HB3 0.03 -0.01 0.02 -0.04 2.70 2.69 1y0gB1 GLY 57 H 0.04 0.22 0.30 -0.55 8.43 8.45 1y0gB1 GLY 57 HA2 0.10 0.11 0.53 -0.51 4.01 4.24 1y0gB1 GLY 57 HA3 0.16 0.14 0.81 -0.51 4.01 4.61 1y0gB1 THR 58 H 0.14 0.57 0.44 -0.55 8.28 8.88 1y0gB1 THR 58 HA 0.08 0.13 0.99 -0.75 4.39 4.84 1y0gB1 THR 58 HB 0.03 0.04 0.19 -0.04 4.32 4.54 1y0gB1 THR 58 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.10 1y0gB1 PHE 59 H -0.08 0.51 0.28 -0.55 8.34 8.49 1y0gB1 PHE 59 HA 0.07 -0.01 0.16 -0.75 4.62 4.09 1y0gB1 PHE 59 HB2 0.00 0.29 0.19 -0.04 3.15 3.58 1y0gB1 PHE 59 HB3 0.04 0.06 0.09 -0.04 3.06 3.21 1y0gB1 PHE 59 HD2 0.04 0.05 -0.51 -0.04 7.28 6.82 1y0gB1 PHE 59 HE2 -0.13 -0.02 -0.28 -0.04 7.38 6.92 1y0gB1 PHE 59 HZ -0.08 0.14 -0.07 -0.04 7.32 7.27 1y0gB1 THR 60 H 0.23 0.18 0.16 -0.55 8.28 8.30 1y0gB1 THR 60 HA 0.24 0.28 0.98 -0.75 4.39 5.13 1y0gB1 THR 60 HB 0.13 -0.07 0.17 -0.04 4.32 4.51 1y0gB1 THR 60 HG23 0.10 0.02 -0.26 -0.04 1.22 1.04 1y0gB1 PHE 61 H 0.51 0.87 0.23 -0.55 8.34 9.39 1y0gB1 PHE 61 HA 0.17 0.07 0.80 -0.75 4.62 4.90 1y0gB1 PHE 61 HB2 0.32 0.00 -0.20 -0.04 3.15 3.23 1y0gB1 PHE 61 HB3 0.30 0.04 0.02 -0.04 3.06 3.38 1y0gB1 PHE 61 HD2 0.16 0.03 -0.11 -0.04 7.28 7.31 1y0gB1 PHE 61 HE2 0.15 0.01 -0.14 -0.04 7.38 7.37 1y0gB1 PHE 61 HZ 0.13 0.01 -0.10 -0.04 7.32 7.32 1y0gB1 ASP 62 H -0.01 0.23 -0.10 -0.55 8.40 7.98 1y0gB1 ASP 62 HA -0.21 0.20 0.75 -0.75 4.63 4.62 1y0gB1 ASP 62 HB2 -0.01 0.13 -0.13 -0.04 2.71 2.66 1y0gB1 ASP 62 HB3 -0.03 0.18 0.04 -0.04 2.70 2.84 1y0gB1 GLU 63 H -0.49 0.24 -0.02 -0.55 8.60 7.79 1y0gB1 GLU 63 HA -0.20 0.10 0.30 -0.75 4.29 3.74 1y0gB1 GLU 63 HB2 -0.35 0.02 0.04 -0.04 2.09 1.76 1y0gB1 GLU 63 HB3 -0.11 0.01 -0.02 -0.04 1.99 1.83 1y0gB1 GLU 63 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 1y0gB1 GLU 63 HG3 0.14 0.00 0.02 -0.04 2.34 2.46 1y0gB1 LYS 64 H -0.09 0.00 -0.29 -0.55 8.42 7.49 1y0gB1 LYS 64 HA -0.01 0.18 0.68 -0.75 4.32 4.42 1y0gB1 LYS 64 HB2 -0.03 -0.02 -0.02 -0.04 1.87 1.76 1y0gB1 LYS 64 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 1y0gB1 LYS 64 HG2 -0.04 -0.09 -0.03 -0.04 1.46 1.26 1y0gB1 LYS 64 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.42 1y0gB1 LYS 64 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.66 1y0gB1 LYS 64 HD3 -0.01 0.05 -0.15 -0.04 1.68 1.53 1y0gB1 LYS 64 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1y0gB1 LYS 64 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1y0gB1 ASN 65 H -0.04 0.01 -0.28 -0.55 8.53 7.68 1y0gB1 ASN 65 HA 0.00 0.23 0.91 -0.75 4.76 5.15 1y0gB1 ASN 65 HB2 -0.01 0.02 -0.06 -0.04 2.88 2.79 1y0gB1 ASN 65 HB3 -0.01 -0.01 0.16 -0.04 2.79 2.90 1y0gB1 ASN 65 HD21 0.01 0.04 -0.03 -0.04 7.03 7.00 1y0gB1 ASN 65 HD22 0.00 0.01 -0.00 -0.04 7.74 7.72 1y0gB1 PRO 66 HA 0.06 0.10 0.40 -0.51 4.44 4.49 1y0gB1 PRO 66 HB2 0.05 -0.06 -0.10 -0.04 2.28 2.13 1y0gB1 PRO 66 HB3 0.07 0.09 0.02 -0.04 2.02 2.16 1y0gB1 PRO 66 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 1y0gB1 PRO 66 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 1y0gB1 PRO 66 HD2 0.01 0.22 0.06 -0.04 3.68 3.93 1y0gB1 PRO 66 HD3 0.02 0.24 -0.36 -0.04 3.65 3.51 1y0gB1 ALA 67 H 0.02 0.09 -0.26 -0.55 8.40 7.71 1y0gB1 ALA 67 HA 0.03 0.33 0.60 -0.75 4.34 4.55 1y0gB1 ALA 67 HB3 0.02 -0.01 0.11 -0.04 1.41 1.48 1y0gB1 ALA 68 H 0.03 0.32 -0.41 -0.55 8.40 7.79 1y0gB1 ALA 68 HA 0.03 0.17 0.74 -0.75 4.34 4.53 1y0gB1 ALA 68 HB3 0.02 -0.00 0.03 -0.04 1.41 1.42 1y0gB1 ASP 69 H 0.06 0.22 -0.29 -0.55 8.40 7.83 1y0gB1 ASP 69 HA 0.12 0.05 0.34 -0.75 4.63 4.38 1y0gB1 ASP 69 HB2 0.07 0.07 0.06 -0.04 2.71 2.87 1y0gB1 ASP 69 HB3 0.10 0.04 0.05 -0.04 2.70 2.85 1y0gB1 LYS 70 H 0.14 0.30 0.37 -0.55 8.42 8.68 1y0gB1 LYS 70 HA 0.05 0.21 0.72 -0.75 4.32 4.54 1y0gB1 LYS 70 HB2 0.09 -0.18 0.01 -0.04 1.87 1.75 1y0gB1 LYS 70 HB3 0.05 -0.04 0.07 -0.04 1.79 1.82 1y0gB1 LYS 70 HG2 0.03 0.13 -0.15 -0.04 1.46 1.43 1y0gB1 LYS 70 HG3 0.06 0.17 -0.27 -0.04 1.46 1.38 1y0gB1 LYS 70 HD2 0.04 -0.10 -0.07 -0.04 1.69 1.53 1y0gB1 LYS 70 HD3 0.02 0.00 -0.05 -0.04 1.68 1.62 1y0gB1 LYS 70 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.86 1y0gB1 LYS 70 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1y0gB1 VAL 71 H 0.04 0.27 0.16 -0.55 8.24 8.16 1y0gB1 VAL 71 HA 0.18 0.19 0.64 -0.75 4.13 4.39 1y0gB1 VAL 71 HB 0.07 0.12 -0.12 -0.04 2.12 2.14 1y0gB1 VAL 71 HG13 0.18 -0.01 -0.13 -0.04 0.97 0.97 1y0gB1 VAL 71 HG23 0.15 0.01 -0.09 -0.04 0.95 0.98 1y0gB1 ASN 72 H 0.15 0.55 0.23 -0.55 8.53 8.91 1y0gB1 ASN 72 HA 0.05 0.31 1.02 -0.75 4.76 5.38 1y0gB1 ASN 72 HB2 0.04 -0.00 -0.10 -0.04 2.88 2.77 1y0gB1 ASN 72 HB3 0.06 -0.10 0.18 -0.04 2.79 2.89 1y0gB1 ASN 72 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 1y0gB1 ASN 72 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.66 1y0gB1 VAL 73 H 0.15 0.62 0.34 -0.55 8.24 8.80 1y0gB1 VAL 73 HA 0.14 0.20 1.20 -0.75 4.13 4.92 1y0gB1 VAL 73 HB 0.21 0.16 0.13 -0.04 2.12 2.58 1y0gB1 VAL 73 HG13 0.18 -0.02 -0.18 -0.04 0.97 0.91 1y0gB1 VAL 73 HG23 0.10 -0.01 -0.18 -0.04 0.95 0.83 1y0gB1 THR 74 H 0.13 0.44 0.29 -0.55 8.28 8.59 1y0gB1 THR 74 HA 0.05 0.26 1.07 -0.75 4.39 5.02 1y0gB1 THR 74 HB 0.06 -0.09 0.07 -0.04 4.32 4.33 1y0gB1 THR 74 HG23 0.04 0.02 -0.11 -0.04 1.22 1.13 1y0gB1 ILE 75 H 0.01 0.75 0.35 -0.55 8.25 8.81 1y0gB1 ILE 75 HA 0.11 0.22 1.10 -0.75 4.18 4.86 1y0gB1 ILE 75 HB -0.19 -0.07 0.07 -0.04 1.89 1.66 1y0gB1 ILE 75 HG12 -0.10 0.05 -0.15 -0.04 1.49 1.25 1y0gB1 ILE 75 HG13 -0.05 -0.09 -0.54 -0.04 1.21 0.49 1y0gB1 ILE 75 HG23 -0.28 0.01 -0.23 -0.04 0.93 0.38 1y0gB1 ILE 75 HD13 -0.32 -0.00 -0.18 -0.04 0.88 0.33 1y0gB1 ASN 76 H 0.11 0.65 0.26 -0.55 8.53 9.00 1y0gB1 ASN 76 HA 0.06 0.36 1.00 -0.75 4.76 5.42 1y0gB1 ASN 76 HB2 0.10 0.04 0.29 -0.04 2.88 3.26 1y0gB1 ASN 76 HB3 0.08 -0.07 0.18 -0.04 2.79 2.94 1y0gB1 ASN 76 HD21 0.04 -0.00 -0.05 -0.04 7.03 6.98 1y0gB1 ASN 76 HD22 0.05 -0.03 0.00 -0.04 7.74 7.72 1y0gB1 THR 77 H 0.04 0.42 0.06 -0.55 8.28 8.25 1y0gB1 THR 77 HA 0.19 0.03 0.33 -0.75 4.39 4.19 1y0gB1 THR 77 HB 0.17 -0.02 -0.03 -0.04 4.32 4.40 1y0gB1 THR 77 HG23 -0.11 0.00 -0.07 -0.04 1.22 1.01 1y0gB1 THR 78 H 0.11 0.18 -0.33 -0.55 8.28 7.69 1y0gB1 THR 78 HA 0.11 0.07 0.54 -0.75 4.39 4.36 1y0gB1 THR 78 HB 0.07 0.04 0.08 -0.04 4.32 4.47 1y0gB1 THR 78 HG23 0.07 0.01 -0.03 -0.04 1.22 1.22 1y0gB1 SER 79 H 0.18 0.49 -0.29 -0.55 8.46 8.30 1y0gB1 SER 79 HA 0.09 0.12 0.32 -0.75 4.49 4.27 1y0gB1 SER 79 HB2 0.12 -0.07 0.14 -0.04 3.95 4.10 1y0gB1 SER 79 HB3 0.12 0.01 0.11 -0.04 3.93 4.14 1y0gB1 VAL 80 H 0.15 0.29 -0.63 -0.55 8.24 7.50 1y0gB1 VAL 80 HA -0.39 0.16 0.64 -0.75 4.13 3.79 1y0gB1 VAL 80 HB -0.02 0.12 0.09 -0.04 2.12 2.27 1y0gB1 VAL 80 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.89 1y0gB1 VAL 80 HG23 -0.25 -0.03 -0.10 -0.04 0.95 0.53 1y0gB1 ASP 81 H -0.17 0.50 0.37 -0.55 8.40 8.55 1y0gB1 ASP 81 HA -0.02 0.01 0.80 -0.75 4.63 4.66 1y0gB1 ASP 81 HB2 -0.01 0.17 -0.18 -0.04 2.71 2.66 1y0gB1 ASP 81 HB3 -0.04 0.01 0.12 -0.04 2.70 2.75 1y0gB1 THR 82 H -0.01 0.08 0.13 -0.55 8.28 7.93 1y0gB1 THR 82 HA -0.10 0.34 1.04 -0.75 4.39 4.91 1y0gB1 THR 82 HB -0.03 0.15 0.17 -0.04 4.32 4.57 1y0gB1 THR 82 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 1y0gB1 ASN 83 H -0.01 0.02 -0.01 -0.55 8.53 7.98 1y0gB1 ASN 83 HA 0.00 0.00 0.32 -0.75 4.76 4.33 1y0gB1 ASN 83 HB2 -0.01 0.01 -0.12 -0.04 2.88 2.71 1y0gB1 ASN 83 HB3 0.01 0.21 0.14 -0.04 2.79 3.11 1y0gB1 ASN 83 HD21 -0.00 -0.01 0.06 -0.04 7.03 7.03 1y0gB1 ASN 83 HD22 0.00 0.04 0.07 -0.04 7.74 7.81 1y0gB1 HIS 84 H 0.06 0.05 -0.13 -0.55 8.41 7.85 1y0gB1 HIS 84 HA -0.00 0.12 0.49 -0.75 4.63 4.48 1y0gB1 HIS 84 HB2 -0.02 0.31 -0.19 -0.04 3.26 3.33 1y0gB1 HIS 84 HB3 -0.01 -0.11 0.03 -0.04 3.20 3.07 1y0gB1 HIS 84 HD2 -0.02 0.13 0.08 -0.04 6.97 7.12 1y0gB1 HIS 84 HE1 0.02 0.05 -0.00 -0.04 7.75 7.77 1y0gB1 ALA 85 H -0.20 0.25 0.10 -0.55 8.40 8.01 1y0gB1 ALA 85 HA -0.01 0.10 0.33 -0.75 4.34 4.01 1y0gB1 ALA 85 HB3 -0.07 0.04 0.11 -0.04 1.41 1.44 1y0gB1 GLU 86 H -0.11 0.11 -0.07 -0.55 8.60 7.99 1y0gB1 GLU 86 HA 0.12 0.11 0.49 -0.75 4.29 4.26 1y0gB1 GLU 86 HB2 0.40 -0.04 0.07 -0.04 2.09 2.48 1y0gB1 GLU 86 HB3 0.27 0.08 -0.08 -0.04 1.99 2.22 1y0gB1 GLU 86 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 1y0gB1 GLU 86 HG3 0.11 0.07 0.02 -0.04 2.34 2.50 1y0gB1 ARG 87 H 0.68 0.10 -0.16 -0.55 8.46 8.53 1y0gB1 ARG 87 HA 0.12 0.10 0.49 -0.75 4.34 4.30 1y0gB1 ARG 87 HB2 -0.16 0.01 0.06 -0.04 1.90 1.78 1y0gB1 ARG 87 HB3 0.09 0.04 0.06 -0.04 1.80 1.94 1y0gB1 ARG 87 HG2 -0.02 -0.01 -0.31 -0.04 1.67 1.29 1y0gB1 ARG 87 HG3 -0.08 0.00 -0.02 -0.04 1.67 1.53 1y0gB1 ARG 87 HD2 -0.10 0.04 -0.07 -0.04 3.22 3.05 1y0gB1 ARG 87 HD3 -0.19 -0.01 -0.03 -0.04 3.22 2.96 1y0gB1 ASP 88 H 0.13 0.51 -0.16 -0.55 8.40 8.33 1y0gB1 ASP 88 HA 0.05 0.06 0.49 -0.75 4.63 4.47 1y0gB1 ASP 88 HB2 0.05 0.08 0.09 -0.04 2.71 2.89 1y0gB1 ASP 88 HB3 0.04 0.15 0.00 -0.04 2.70 2.85 1y0gB1 LYS 89 H 0.09 0.44 -0.12 -0.55 8.42 8.27 1y0gB1 LYS 89 HA 0.03 0.05 0.44 -0.75 4.32 4.09 1y0gB1 LYS 89 HB2 0.04 0.17 0.28 -0.04 1.87 2.32 1y0gB1 LYS 89 HB3 -0.05 0.03 0.03 -0.04 1.79 1.75 1y0gB1 LYS 89 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.41 1y0gB1 LYS 89 HG3 0.01 -0.00 0.09 -0.04 1.46 1.51 1y0gB1 LYS 89 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 1y0gB1 LYS 89 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1y0gB1 LYS 89 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1y0gB1 LYS 89 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.81 1y0gB1 HIS 90 H 0.20 0.30 -0.46 -0.55 8.41 7.91 1y0gB1 HIS 90 HA 0.13 -0.00 0.53 -0.75 4.63 4.53 1y0gB1 HIS 90 HB2 0.07 0.15 0.18 -0.04 3.26 3.62 1y0gB1 HIS 90 HB3 0.20 -0.01 -0.06 -0.04 3.20 3.29 1y0gB1 HIS 90 HD2 0.15 -0.03 0.02 -0.04 6.97 7.07 1y0gB1 HIS 90 HE1 0.06 -0.03 -0.03 -0.04 7.75 7.71 1y0gB1 LEU 91 H 0.11 0.30 -0.12 -0.55 8.37 8.12 1y0gB1 LEU 91 HA 0.02 0.06 0.58 -0.75 4.35 4.27 1y0gB1 LEU 91 HB2 0.03 0.07 0.14 -0.04 1.64 1.84 1y0gB1 LEU 91 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.59 1y0gB1 LEU 91 HG -0.10 0.22 0.00 -0.04 1.64 1.72 1y0gB1 LEU 91 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.72 1y0gB1 LEU 91 HD23 -0.55 -0.00 -0.04 -0.04 0.89 0.26 1y0gB1 ARG 92 H 0.10 0.39 -0.33 -0.55 8.46 8.08 1y0gB1 ARG 92 HA 0.12 0.06 0.65 -0.75 4.34 4.42 1y0gB1 ARG 92 HB2 0.06 0.14 0.13 -0.04 1.90 2.19 1y0gB1 ARG 92 HB3 0.07 -0.14 0.05 -0.04 1.80 1.74 1y0gB1 ARG 92 HG2 0.09 -0.03 0.07 -0.04 1.67 1.76 1y0gB1 ARG 92 HG3 0.08 0.12 0.05 -0.04 1.67 1.88 1y0gB1 ARG 92 HD2 0.05 -0.05 0.03 -0.04 3.22 3.20 1y0gB1 ARG 92 HD3 0.05 -0.08 0.06 -0.04 3.22 3.21 1y0gB1 SER 93 H 0.13 0.24 -0.27 -0.55 8.46 8.01 1y0gB1 SER 93 HA 0.05 0.06 0.42 -0.75 4.49 4.27 1y0gB1 SER 93 HB2 0.03 -0.09 0.20 -0.04 3.95 4.05 1y0gB1 SER 93 HB3 0.01 0.16 0.21 -0.04 3.93 4.27 1y0gB1 ALA 94 H 0.03 0.16 0.18 -0.55 8.40 8.22 1y0gB1 ALA 94 HA 0.06 0.12 0.44 -0.75 4.34 4.20 1y0gB1 ALA 94 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1y0gB1 ASP 95 H 0.02 -0.04 -0.50 -0.55 8.40 7.34 1y0gB1 ASP 95 HA -0.17 0.08 0.49 -0.75 4.63 4.28 1y0gB1 ASP 95 HB2 -0.04 0.06 -0.02 -0.04 2.71 2.67 1y0gB1 ASP 95 HB3 -0.51 0.01 0.03 -0.04 2.70 2.18 1y0gB1 PHE 96 H 0.12 0.36 -0.42 -0.55 8.34 7.85 1y0gB1 PHE 96 HA 0.05 0.16 0.75 -0.75 4.62 4.81 1y0gB1 PHE 96 HB2 0.07 0.05 0.20 -0.04 3.15 3.42 1y0gB1 PHE 96 HB3 0.05 -0.00 0.11 -0.04 3.06 3.18 1y0gB1 PHE 96 HD2 0.06 0.17 -0.08 -0.04 7.28 7.39 1y0gB1 PHE 96 HE2 0.04 -0.00 -0.11 -0.04 7.38 7.27 1y0gB1 PHE 96 HZ 0.01 -0.03 -0.12 -0.04 7.32 7.14 1y0gB1 LEU 97 H 0.27 0.60 0.23 -0.55 8.37 8.92 1y0gB1 LEU 97 HA 0.14 0.10 0.59 -0.75 4.35 4.41 1y0gB1 LEU 97 HB2 0.16 0.05 0.18 -0.04 1.64 1.98 1y0gB1 LEU 97 HB3 0.14 -0.08 0.03 -0.04 1.64 1.68 1y0gB1 LEU 97 HG 0.13 0.01 0.08 -0.04 1.64 1.82 1y0gB1 LEU 97 HD13 0.24 -0.03 -0.05 -0.04 0.93 1.05 1y0gB1 LEU 97 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 1y0gB1 ASN 98 H 0.15 0.37 -0.30 -0.55 8.53 8.20 1y0gB1 ASN 98 HA 0.09 -0.07 0.00 -0.75 4.76 4.03 1y0gB1 ASN 98 HB2 0.13 0.16 -0.26 -0.04 2.88 2.88 1y0gB1 ASN 98 HB3 0.26 0.14 0.12 -0.04 2.79 3.27 1y0gB1 ASN 98 HD21 0.04 -0.05 0.04 -0.04 7.03 7.01 1y0gB1 ASN 98 HD22 0.18 0.16 0.02 -0.04 7.74 8.06 1y0gB1 THR 99 H 0.10 0.39 0.01 -0.55 8.28 8.23 1y0gB1 THR 99 HA 0.10 0.45 0.18 -0.75 4.39 4.36 1y0gB1 THR 99 HB 0.08 -0.08 -0.01 -0.04 4.32 4.27 1y0gB1 THR 99 HG23 0.12 0.02 -0.17 -0.04 1.22 1.16 1y0gB1 ALA 100 H 0.03 0.09 -0.30 -0.55 8.40 7.66 1y0gB1 ALA 100 HA -0.00 0.07 0.38 -0.75 4.34 4.03 1y0gB1 ALA 100 HB3 -0.01 -0.01 -0.00 -0.04 1.41 1.35 1y0gB1 LYS 101 H -0.08 0.14 -0.29 -0.55 8.42 7.64 1y0gB1 LYS 101 HA -0.22 0.08 0.62 -0.75 4.32 4.05 1y0gB1 LYS 101 HB2 -0.20 -0.11 0.04 -0.04 1.87 1.57 1y0gB1 LYS 101 HB3 -0.47 0.14 0.09 -0.04 1.79 1.51 1y0gB1 LYS 101 HG2 -1.09 0.02 -0.11 -0.04 1.46 0.24 1y0gB1 LYS 101 HG3 -0.31 -0.04 0.04 -0.04 1.46 1.11 1y0gB1 LYS 101 HD2 -0.12 -0.06 0.00 -0.04 1.69 1.47 1y0gB1 LYS 101 HD3 -0.20 0.07 -0.03 -0.04 1.68 1.49 1y0gB1 LYS 101 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 1y0gB1 LYS 101 HE3 -0.09 -0.04 -0.00 -0.04 2.99 2.82 1y0gB1 TYR 102 H -0.05 0.59 -0.01 -0.55 8.29 8.26 1y0gB1 TYR 102 HA 0.02 0.16 0.90 -0.75 4.56 4.89 1y0gB1 TYR 102 HB2 0.03 0.13 0.20 -0.04 3.06 3.38 1y0gB1 TYR 102 HB3 0.02 -0.02 0.13 -0.04 2.98 3.07 1y0gB1 TYR 102 HD2 0.03 0.11 0.02 -0.04 7.15 7.26 1y0gB1 TYR 102 HE2 0.02 0.03 -0.07 -0.04 6.85 6.79 1y0gB1 PRO 103 HA 0.07 0.06 0.69 -0.51 4.44 4.75 1y0gB1 PRO 103 HB2 0.04 -0.09 0.09 -0.04 2.28 2.29 1y0gB1 PRO 103 HB3 0.03 0.10 0.11 -0.04 2.02 2.23 1y0gB1 PRO 103 HG2 0.05 -0.02 0.01 -0.04 2.03 2.02 1y0gB1 PRO 103 HG3 0.02 0.02 0.03 -0.04 2.03 2.06 1y0gB1 PRO 103 HD2 0.05 0.11 0.16 -0.04 3.68 3.96 1y0gB1 PRO 103 HD3 -0.00 0.25 -0.31 -0.04 3.65 3.55 1y0gB1 GLN 104 H 0.10 0.12 -0.35 -0.55 8.47 7.80 1y0gB1 GLN 104 HA 0.03 0.15 1.21 -0.75 4.36 4.99 1y0gB1 GLN 104 HB2 0.05 -0.06 -0.02 -0.04 2.15 2.09 1y0gB1 GLN 104 HB3 0.03 0.07 -0.09 -0.04 2.02 1.98 1y0gB1 GLN 104 HG2 0.04 0.01 -0.11 -0.04 2.40 2.30 1y0gB1 GLN 104 HG3 0.04 0.11 -0.38 -0.04 2.39 2.13 1y0gB1 GLN 104 HE21 0.03 -0.02 -0.07 -0.04 6.97 6.87 1y0gB1 GLN 104 HE22 0.03 -0.01 -0.09 -0.04 7.69 7.58 1y0gB1 ALA 105 H -0.04 0.51 0.41 -0.55 8.40 8.74 1y0gB1 ALA 105 HA -0.06 0.34 0.94 -0.75 4.34 4.80 1y0gB1 ALA 105 HB3 -0.19 -0.03 0.07 -0.04 1.41 1.22 1y0gB1 THR 106 H -0.02 0.57 0.38 -0.55 8.28 8.65 1y0gB1 THR 106 HA 0.03 0.19 0.86 -0.75 4.39 4.72 1y0gB1 THR 106 HB 0.02 0.02 -0.30 -0.04 4.32 4.02 1y0gB1 THR 106 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 1y0gB1 PHE 107 H 0.13 0.55 0.30 -0.55 8.34 8.76 1y0gB1 PHE 107 HA -0.03 0.43 0.82 -0.75 4.62 5.09 1y0gB1 PHE 107 HB2 -0.07 0.02 -0.11 -0.04 3.15 2.95 1y0gB1 PHE 107 HB3 -0.04 -0.08 0.05 -0.04 3.06 2.94 1y0gB1 PHE 107 HD2 -0.03 -0.03 -0.27 -0.04 7.28 6.90 1y0gB1 PHE 107 HE2 -0.03 0.05 -0.23 -0.04 7.38 7.13 1y0gB1 PHE 107 HZ -0.03 0.07 -0.32 -0.04 7.32 7.00 1y0gB1 THR 108 H -0.42 0.57 0.21 -0.55 8.28 8.09 1y0gB1 THR 108 HA -0.21 0.25 1.16 -0.75 4.39 4.84 1y0gB1 THR 108 HB -0.15 -0.04 0.17 -0.04 4.32 4.25 1y0gB1 THR 108 HG23 -0.08 0.07 0.01 -0.04 1.22 1.17 1y0gB1 SER 109 H -0.22 0.52 0.32 -0.55 8.46 8.53 1y0gB1 SER 109 HA -0.33 0.07 0.63 -0.75 4.49 4.11 1y0gB1 SER 109 HB2 -0.04 0.10 0.05 -0.04 3.95 4.02 1y0gB1 SER 109 HB3 -0.04 -0.04 0.05 -0.04 3.93 3.86 1y0gB1 THR 110 H -0.08 0.55 0.50 -0.55 8.28 8.71 1y0gB1 THR 110 HA -0.05 0.18 0.88 -0.75 4.39 4.64 1y0gB1 THR 110 HB -0.03 -0.01 0.06 -0.04 4.32 4.30 1y0gB1 THR 110 HG23 -0.07 0.00 -0.12 -0.04 1.22 0.99 1y0gB1 SER 111 H -0.02 0.35 0.38 -0.55 8.46 8.62 1y0gB1 SER 111 HA 0.00 0.19 0.81 -0.75 4.49 4.74 1y0gB1 SER 111 HB2 0.00 -0.05 -0.24 -0.04 3.95 3.63 1y0gB1 SER 111 HB3 0.01 -0.07 0.02 -0.04 3.93 3.85 1y0gB1 VAL 112 H 0.02 0.35 0.21 -0.55 8.24 8.27 1y0gB1 VAL 112 HA 0.02 0.23 0.84 -0.75 4.13 4.47 1y0gB1 VAL 112 HB 0.03 0.13 0.08 -0.04 2.12 2.32 1y0gB1 VAL 112 HG13 0.03 -0.05 -0.17 -0.04 0.97 0.74 1y0gB1 VAL 112 HG23 0.02 -0.04 -0.30 -0.04 0.95 0.59 1y0gB1 LYS 113 H 0.03 0.42 0.20 -0.55 8.42 8.51 1y0gB1 LYS 113 HA 0.03 0.09 0.67 -0.75 4.32 4.35 1y0gB1 LYS 113 HB2 0.02 0.03 0.10 -0.04 1.87 1.98 1y0gB1 LYS 113 HB3 0.02 0.02 -0.15 -0.04 1.79 1.64 1y0gB1 LYS 113 HG2 0.02 -0.00 0.08 -0.04 1.46 1.52 1y0gB1 LYS 113 HG3 0.02 0.07 -0.21 -0.04 1.46 1.30 1y0gB1 LYS 113 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 1y0gB1 LYS 113 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.58 1y0gB1 LYS 113 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 1y0gB1 LYS 113 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1y0gB1 LYS 114 H 0.03 0.11 0.12 -0.55 8.42 8.12 1y0gB1 LYS 114 HA 0.05 0.17 0.73 -0.75 4.32 4.51 1y0gB1 LYS 114 HB2 0.06 0.01 0.12 -0.04 1.87 2.01 1y0gB1 LYS 114 HB3 0.04 -0.05 0.19 -0.04 1.79 1.92 1y0gB1 LYS 114 HG2 0.04 -0.19 -0.18 -0.04 1.46 1.09 1y0gB1 LYS 114 HG3 0.05 0.20 0.07 -0.04 1.46 1.74 1y0gB1 LYS 114 HD2 0.04 -0.04 0.05 -0.04 1.69 1.70 1y0gB1 LYS 114 HD3 0.04 -0.05 0.04 -0.04 1.68 1.67 1y0gB1 LYS 114 HE2 0.08 -0.04 0.02 -0.04 2.99 3.01 1y0gB1 LYS 114 HE3 0.05 0.01 0.04 -0.04 2.99 3.05 1y0gB1 ASP 115 H 0.04 0.73 0.14 -0.55 8.40 8.76 1y0gB1 ASP 115 HA 0.02 0.12 0.73 -0.75 4.63 4.75 1y0gB1 ASP 115 HB2 0.02 0.04 -0.16 -0.04 2.71 2.58 1y0gB1 ASP 115 HB3 0.02 -0.04 0.08 -0.04 2.70 2.72 1y0gB1 GLY 116 H 0.02 0.17 -0.03 -0.55 8.43 8.05 1y0gB1 GLY 116 HA2 0.02 0.05 0.34 -0.51 4.01 3.92 1y0gB1 GLY 116 HA3 0.02 0.06 0.57 -0.51 4.01 4.15 1y0gB1 ASP 117 H 0.02 0.15 0.18 -0.55 8.40 8.20 1y0gB1 ASP 117 HA 0.04 0.16 0.66 -0.75 4.63 4.74 1y0gB1 ASP 117 HB2 0.02 -0.04 0.16 -0.04 2.71 2.81 1y0gB1 ASP 117 HB3 0.02 0.03 0.22 -0.04 2.70 2.93 1y0gB1 GLU 118 H 0.04 0.24 -0.67 -0.55 8.60 7.66 1y0gB1 GLU 118 HA 0.05 0.16 0.87 -0.75 4.29 4.62 1y0gB1 GLU 118 HB2 0.02 0.04 -0.01 -0.04 2.09 2.10 1y0gB1 GLU 118 HB3 0.02 0.08 0.13 -0.04 1.99 2.18 1y0gB1 GLU 118 HG2 0.02 0.06 -0.04 -0.04 2.34 2.34 1y0gB1 GLU 118 HG3 0.02 -0.14 -0.53 -0.04 2.34 1.65 1y0gB1 LEU 119 H 0.03 0.75 0.33 -0.55 8.37 8.93 1y0gB1 LEU 119 HA 0.04 0.18 0.98 -0.75 4.35 4.80 1y0gB1 LEU 119 HB2 -0.02 -0.06 0.01 -0.04 1.64 1.53 1y0gB1 LEU 119 HB3 -0.01 0.02 -0.15 -0.04 1.64 1.46 1y0gB1 LEU 119 HG 0.11 -0.02 -0.30 -0.04 1.64 1.39 1y0gB1 LEU 119 HD13 0.02 -0.00 -0.15 -0.04 0.93 0.75 1y0gB1 LEU 119 HD23 0.09 0.02 -0.14 -0.04 0.89 0.82 1y0gB1 ASP 120 H 0.02 0.66 0.24 -0.55 8.40 8.77 1y0gB1 ASP 120 HA 0.01 0.27 1.00 -0.75 4.63 5.15 1y0gB1 ASP 120 HB2 0.02 0.03 0.21 -0.04 2.71 2.93 1y0gB1 ASP 120 HB3 0.02 -0.01 0.03 -0.04 2.70 2.70 1y0gB1 ILE 121 H 0.01 0.67 0.26 -0.55 8.25 8.65 1y0gB1 ILE 121 HA 0.04 0.21 1.01 -0.75 4.18 4.69 1y0gB1 ILE 121 HB 0.06 -0.08 0.14 -0.04 1.89 1.97 1y0gB1 ILE 121 HG12 -0.02 0.03 -0.18 -0.04 1.49 1.27 1y0gB1 ILE 121 HG13 -0.03 0.02 -0.21 -0.04 1.21 0.95 1y0gB1 ILE 121 HG23 0.15 0.01 -0.18 -0.04 0.93 0.87 1y0gB1 ILE 121 HD13 -0.13 -0.01 -0.15 -0.04 0.88 0.54 1y0gB1 THR 122 H 0.04 0.67 0.37 -0.55 8.28 8.81 1y0gB1 THR 122 HA 0.10 0.18 0.87 -0.75 4.39 4.78 1y0gB1 THR 122 HB 0.02 -0.04 0.18 -0.04 4.32 4.43 1y0gB1 THR 122 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.10 1y0gB1 GLY 123 H 0.11 0.54 0.35 -0.55 8.43 8.88 1y0gB1 GLY 123 HA2 -0.18 0.01 0.62 -0.51 4.01 3.96 1y0gB1 GLY 123 HA3 -0.57 0.05 0.22 -0.51 4.01 3.19 1y0gB1 ASP 124 H -0.28 0.73 0.28 -0.55 8.40 8.58 1y0gB1 ASP 124 HA 0.01 0.10 0.58 -0.75 4.63 4.57 1y0gB1 ASP 124 HB2 -0.10 0.01 0.15 -0.04 2.71 2.74 1y0gB1 ASP 124 HB3 -0.02 0.02 -0.13 -0.04 2.70 2.53 1y0gB1 LEU 125 H 0.17 0.66 0.28 -0.55 8.37 8.93 1y0gB1 LEU 125 HA 0.15 0.29 1.04 -0.75 4.35 5.08 1y0gB1 LEU 125 HB2 0.21 -0.03 0.09 -0.04 1.64 1.86 1y0gB1 LEU 125 HB3 0.11 0.02 0.19 -0.04 1.64 1.92 1y0gB1 LEU 125 HG -0.03 -0.06 -0.08 -0.04 1.64 1.42 1y0gB1 LEU 125 HD13 -0.68 -0.01 -0.10 -0.04 0.93 0.10 1y0gB1 LEU 125 HD23 -0.14 0.05 -0.22 -0.04 0.89 0.54 1y0gB1 THR 126 H 0.03 0.65 0.30 -0.55 8.28 8.71 1y0gB1 THR 126 HA 0.08 0.28 0.75 -0.75 4.39 4.74 1y0gB1 THR 126 HB 0.01 -0.08 0.20 -0.04 4.32 4.41 1y0gB1 THR 126 HG23 -0.01 0.00 -0.19 -0.04 1.22 0.98 1y0gB1 LEU 127 H 0.13 0.79 0.18 -0.55 8.37 8.92 1y0gB1 LEU 127 HA -0.10 0.06 0.76 -0.75 4.35 4.32 1y0gB1 LEU 127 HB2 -0.40 -0.05 -0.19 -0.04 1.64 0.96 1y0gB1 LEU 127 HB3 -0.29 0.08 0.01 -0.04 1.64 1.40 1y0gB1 LEU 127 HG -0.27 -0.06 -0.03 -0.04 1.64 1.23 1y0gB1 LEU 127 HD13 -0.34 0.00 -0.11 -0.04 0.93 0.44 1y0gB1 LEU 127 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.74 1y0gB1 ASN 128 H -0.08 0.16 0.10 -0.55 8.53 8.17 1y0gB1 ASN 128 HA -0.16 0.09 0.37 -0.75 4.76 4.31 1y0gB1 ASN 128 HB2 0.04 -0.04 0.06 -0.04 2.88 2.90 1y0gB1 ASN 128 HB3 0.03 0.31 0.10 -0.04 2.79 3.18 1y0gB1 ASN 128 HD21 0.06 -0.03 0.06 -0.04 7.03 7.08 1y0gB1 ASN 128 HD22 0.05 0.39 0.11 -0.04 7.74 8.25 1y0gB1 GLY 129 H -0.63 0.04 -0.29 -0.55 8.43 7.00 1y0gB1 GLY 129 HA2 -0.55 -0.04 0.25 -0.51 4.01 3.16 1y0gB1 GLY 129 HA3 -0.70 0.11 0.37 -0.51 4.01 3.28 1y0gB1 VAL 130 H -0.07 0.59 -0.50 -0.55 8.24 7.72 1y0gB1 VAL 130 HA -0.04 0.14 1.11 -0.75 4.13 4.58 1y0gB1 VAL 130 HB -0.07 -0.04 0.03 -0.04 2.12 1.99 1y0gB1 VAL 130 HG13 -0.01 0.06 -0.09 -0.04 0.97 0.89 1y0gB1 VAL 130 HG23 -0.24 0.04 -0.14 -0.04 0.95 0.58 1y0gB1 THR 131 H -0.01 0.16 0.18 -0.55 8.28 8.06 1y0gB1 THR 131 HA 0.13 0.43 0.99 -0.75 4.39 5.19 1y0gB1 THR 131 HB 0.00 -0.02 0.14 -0.04 4.32 4.40 1y0gB1 THR 131 HG23 0.02 -0.02 -0.27 -0.04 1.22 0.91 1y0gB1 LYS 132 H 0.27 0.63 0.34 -0.55 8.42 9.11 1y0gB1 LYS 132 HA -0.02 0.14 0.80 -0.75 4.32 4.48 1y0gB1 LYS 132 HB2 -0.49 0.00 -0.02 -0.04 1.87 1.33 1y0gB1 LYS 132 HB3 -0.11 0.05 0.02 -0.04 1.79 1.71 1y0gB1 LYS 132 HG2 -0.15 0.05 0.09 -0.04 1.46 1.41 1y0gB1 LYS 132 HG3 -0.38 0.02 -0.26 -0.04 1.46 0.80 1y0gB1 LYS 132 HD2 -0.49 -0.02 -0.01 -0.04 1.69 1.13 1y0gB1 LYS 132 HD3 -0.18 -0.03 0.04 -0.04 1.68 1.47 1y0gB1 LYS 132 HE2 -0.15 -0.09 0.05 -0.04 2.99 2.76 1y0gB1 LYS 132 HE3 -0.14 -0.03 0.05 -0.04 2.99 2.83 1y0gB1 PRO 133 HA 0.09 0.36 0.78 -0.51 4.44 5.16 1y0gB1 PRO 133 HB2 0.04 -0.01 0.02 -0.04 2.28 2.29 1y0gB1 PRO 133 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 1y0gB1 PRO 133 HG2 0.02 0.01 0.15 -0.04 2.03 2.17 1y0gB1 PRO 133 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1y0gB1 PRO 133 HD2 -0.01 0.11 0.27 -0.04 3.68 4.01 1y0gB1 PRO 133 HD3 0.01 0.12 0.13 -0.04 3.65 3.87 1y0gB1 VAL 134 H 0.19 0.66 0.47 -0.55 8.24 9.01 1y0gB1 VAL 134 HA 0.11 0.11 0.72 -0.75 4.13 4.32 1y0gB1 VAL 134 HB 0.08 0.04 0.17 -0.04 2.12 2.37 1y0gB1 VAL 134 HG13 0.22 0.03 -0.10 -0.04 0.97 1.08 1y0gB1 VAL 134 HG23 0.11 -0.01 -0.19 -0.04 0.95 0.82 1y0gB1 THR 135 H 0.06 0.15 0.19 -0.55 8.28 8.13 1y0gB1 THR 135 HA 0.11 0.41 1.26 -0.75 4.39 5.41 1y0gB1 THR 135 HB 0.04 0.05 -0.10 -0.04 4.32 4.26 1y0gB1 THR 135 HG23 0.05 -0.02 -0.15 -0.04 1.22 1.06 1y0gB1 LEU 136 H 0.05 0.69 0.36 -0.55 8.37 8.93 1y0gB1 LEU 136 HA -0.05 0.36 1.09 -0.75 4.35 5.01 1y0gB1 LEU 136 HB2 -0.06 -0.07 0.06 -0.04 1.64 1.52 1y0gB1 LEU 136 HB3 -0.11 -0.02 -0.02 -0.04 1.64 1.45 1y0gB1 LEU 136 HG -0.22 0.01 -0.30 -0.04 1.64 1.10 1y0gB1 LEU 136 HD13 -0.49 -0.02 -0.19 -0.04 0.93 0.19 1y0gB1 LEU 136 HD23 -0.21 0.01 -0.26 -0.04 0.89 0.39 1y0gB1 GLU 137 H -0.03 0.53 0.33 -0.55 8.60 8.89 1y0gB1 GLU 137 HA -0.01 0.24 1.03 -0.75 4.29 4.79 1y0gB1 GLU 137 HB2 -0.00 -0.00 0.05 -0.04 2.09 2.09 1y0gB1 GLU 137 HB3 -0.01 -0.06 0.23 -0.04 1.99 2.11 1y0gB1 GLU 137 HG2 -0.00 -0.01 -0.15 -0.04 2.34 2.14 1y0gB1 GLU 137 HG3 0.00 0.05 0.00 -0.04 2.34 2.35 1y0gB1 ALA 138 H -0.02 0.75 0.35 -0.55 8.40 8.93 1y0gB1 ALA 138 HA -0.02 0.35 1.25 -0.75 4.34 5.17 1y0gB1 ALA 138 HB3 -0.10 -0.03 -0.02 -0.04 1.41 1.22 1y0gB1 LYS 139 H 0.08 0.54 0.36 -0.55 8.42 8.84 1y0gB1 LYS 139 HA 0.09 0.09 0.86 -0.75 4.32 4.60 1y0gB1 LYS 139 HB2 0.02 -0.00 -0.21 -0.04 1.87 1.64 1y0gB1 LYS 139 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 1y0gB1 LYS 139 HG2 -0.00 0.16 -0.05 -0.04 1.46 1.53 1y0gB1 LYS 139 HG3 0.03 0.23 0.24 -0.04 1.46 1.92 1y0gB1 LYS 139 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 1y0gB1 LYS 139 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.55 1y0gB1 LYS 139 HE2 -0.00 0.04 0.04 -0.04 2.99 3.04 1y0gB1 LYS 139 HE3 0.01 0.11 0.07 -0.04 2.99 3.14 1y0gB1 LEU 140 H 0.06 0.18 0.14 -0.55 8.37 8.20 1y0gB1 LEU 140 HA -0.79 0.11 0.64 -0.75 4.35 3.56 1y0gB1 LEU 140 HB2 -0.09 -0.02 0.07 -0.04 1.64 1.56 1y0gB1 LEU 140 HB3 -0.06 0.03 0.12 -0.04 1.64 1.69 1y0gB1 LEU 140 HG -0.44 -0.01 -0.07 -0.04 1.64 1.08 1y0gB1 LEU 140 HD13 -0.67 -0.00 -0.08 -0.04 0.93 0.13 1y0gB1 LEU 140 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.68 1y0gB1 ILE 141 H -0.40 0.54 0.41 -0.55 8.25 8.25 1y0gB1 ILE 141 HA -0.09 0.13 0.73 -0.75 4.18 4.20 1y0gB1 ILE 141 HB -0.14 -0.02 0.02 -0.04 1.89 1.72 1y0gB1 ILE 141 HG12 -0.05 0.02 -0.05 -0.04 1.49 1.36 1y0gB1 ILE 141 HG13 -0.09 0.03 -0.02 -0.04 1.21 1.08 1y0gB1 ILE 141 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1y0gB1 ILE 141 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 1y0gB1 GLY 142 H -0.27 0.26 0.27 -0.55 8.43 8.14 1y0gB1 GLY 142 HA2 -0.08 0.08 0.46 -0.51 4.01 3.96 1y0gB1 GLY 142 HA3 -0.08 0.08 0.30 -0.51 4.01 3.81 1y0gB1 GLN 143 H -0.03 0.32 0.26 -0.55 8.47 8.47 1y0gB1 GLN 143 HA -0.00 0.24 0.86 -0.75 4.36 4.71 1y0gB1 GLN 143 HB2 0.13 0.09 0.20 -0.04 2.15 2.53 1y0gB1 GLN 143 HB3 0.02 -0.06 0.01 -0.04 2.02 1.95 1y0gB1 GLN 143 HG2 0.04 -0.07 0.03 -0.04 2.40 2.36 1y0gB1 GLN 143 HG3 0.07 0.02 -0.14 -0.04 2.39 2.30 1y0gB1 GLN 143 HE21 0.17 -0.02 -0.04 -0.04 6.97 7.04 1y0gB1 GLN 143 HE22 0.11 0.00 -0.03 -0.04 7.69 7.72 1y0gB1 GLY 144 H 0.07 0.56 0.40 -0.55 8.43 8.91 1y0gB1 GLY 144 HA2 0.03 0.01 0.37 -0.51 4.01 3.92 1y0gB1 GLY 144 HA3 0.00 0.14 0.71 -0.51 4.01 4.36 1y0gB1 ASP 145 H -0.02 0.11 0.18 -0.55 8.40 8.13 1y0gB1 ASP 145 HA -0.00 0.20 0.79 -0.75 4.63 4.87 1y0gB1 ASP 145 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.72 1y0gB1 ASP 145 HB3 -0.05 0.10 0.05 -0.04 2.70 2.76 1y0gB1 ASP 146 H -0.03 0.52 0.37 -0.55 8.40 8.72 1y0gB1 ASP 146 HA -0.20 0.22 0.60 -0.75 4.63 4.50 1y0gB1 ASP 146 HB2 0.06 0.24 0.27 -0.04 2.71 3.23 1y0gB1 ASP 146 HB3 0.05 -0.32 0.00 -0.04 2.70 2.39 1y0gB1 PRO 147 HA -0.41 0.14 0.51 -0.51 4.44 4.17 1y0gB1 PRO 147 HB2 -1.70 0.03 0.00 -0.04 2.28 0.57 1y0gB1 PRO 147 HB3 -0.54 0.05 0.13 -0.04 2.02 1.61 1y0gB1 PRO 147 HG2 -0.79 0.05 0.05 -0.04 2.03 1.30 1y0gB1 PRO 147 HG3 -0.48 0.08 0.03 -0.04 2.03 1.61 1y0gB1 PRO 147 HD2 -2.18 0.09 0.16 -0.04 3.68 1.71 1y0gB1 PRO 147 HD3 -0.60 0.21 0.21 -0.04 3.65 3.43 1y0gB1 TRP 148 H -0.34 -0.12 -0.65 -0.55 7.97 6.31 1y0gB1 TRP 148 HA 0.00 0.26 0.81 -0.75 4.62 4.94 1y0gB1 TRP 148 HB2 0.00 -0.04 -0.03 -0.04 3.23 3.13 1y0gB1 TRP 148 HB3 0.00 0.05 0.11 -0.04 3.23 3.35 1y0gB1 TRP 148 HD1 0.00 0.07 -0.09 -0.04 7.22 7.16 1y0gB1 TRP 148 HE1 0.01 0.03 -0.07 -0.04 10.20 10.12 1y0gB1 TRP 148 HE3 0.00 -0.04 -0.04 -0.04 7.59 7.47 1y0gB1 TRP 148 HZ2 0.00 0.03 -0.03 -0.04 7.44 7.40 1y0gB1 TRP 148 HZ3 -0.03 0.00 -0.03 -0.04 7.13 7.02 1y0gB1 TRP 148 HH2 -0.05 0.03 -0.02 -0.04 7.19 7.10 1y0gB1 GLY 149 H -0.02 0.35 -0.13 -0.55 8.43 8.09 1y0gB1 GLY 149 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 1y0gB1 GLY 149 HA3 0.06 0.15 0.51 -0.51 4.01 4.23 1y0gB1 GLY 150 H 0.09 -0.10 0.02 -0.55 8.43 7.89 1y0gB1 GLY 150 HA2 0.05 0.29 0.90 -0.51 4.01 4.74 1y0gB1 GLY 150 HA3 0.11 0.04 0.30 -0.51 4.01 3.95 1y0gB1 LYS 151 H 0.05 0.26 0.24 -0.55 8.42 8.41 1y0gB1 LYS 151 HA 0.06 0.26 0.96 -0.75 4.32 4.85 1y0gB1 LYS 151 HB2 0.02 -0.01 0.18 -0.04 1.87 2.02 1y0gB1 LYS 151 HB3 0.09 0.04 0.04 -0.04 1.79 1.91 1y0gB1 LYS 151 HG2 0.03 0.01 -0.02 -0.04 1.46 1.44 1y0gB1 LYS 151 HG3 0.03 0.02 -0.06 -0.04 1.46 1.41 1y0gB1 LYS 151 HD2 0.02 -0.08 -0.28 -0.04 1.69 1.30 1y0gB1 LYS 151 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.66 1y0gB1 LYS 151 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1y0gB1 LYS 151 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.86 1y0gB1 ARG 152 H 0.11 0.69 0.35 -0.55 8.46 9.05 1y0gB1 ARG 152 HA 0.27 0.28 1.15 -0.75 4.34 5.29 1y0gB1 ARG 152 HB2 0.08 -0.00 -0.05 -0.04 1.90 1.88 1y0gB1 ARG 152 HB3 0.11 -0.00 0.02 -0.04 1.80 1.89 1y0gB1 ARG 152 HG2 0.16 0.10 -0.03 -0.04 1.67 1.86 1y0gB1 ARG 152 HG3 0.13 -0.15 -0.45 -0.04 1.67 1.16 1y0gB1 ARG 152 HD2 0.11 0.01 -0.13 -0.04 3.22 3.17 1y0gB1 ARG 152 HD3 0.12 0.01 -0.12 -0.04 3.22 3.19 1y0gB1 ALA 153 H 0.16 0.47 0.28 -0.55 8.40 8.76 1y0gB1 ALA 153 HA -0.07 0.22 0.99 -0.75 4.34 4.72 1y0gB1 ALA 153 HB3 -0.17 0.00 -0.04 -0.04 1.41 1.16 1y0gB1 GLY 154 H -0.28 0.64 0.41 -0.55 8.43 8.66 1y0gB1 GLY 154 HA2 0.00 0.30 1.26 -0.51 4.01 5.07 1y0gB1 GLY 154 HA3 -0.09 0.00 0.43 -0.51 4.01 3.84 1y0gB1 PHE 155 H 0.07 0.65 0.41 -0.55 8.34 8.93 1y0gB1 PHE 155 HA -0.13 0.18 1.05 -0.75 4.62 4.96 1y0gB1 PHE 155 HB2 -0.27 -0.05 -0.08 -0.04 3.15 2.71 1y0gB1 PHE 155 HB3 -0.20 0.03 -0.04 -0.04 3.06 2.81 1y0gB1 PHE 155 HD2 -0.36 -0.00 -0.39 -0.04 7.28 6.48 1y0gB1 PHE 155 HE2 -0.54 0.00 -0.22 -0.04 7.38 6.59 1y0gB1 PHE 155 HZ -2.69 -0.01 -0.17 -0.04 7.32 4.41 1y0gB1 GLU 156 H 0.06 0.52 0.40 -0.55 8.60 9.03 1y0gB1 GLU 156 HA 0.03 0.25 1.05 -0.75 4.29 4.86 1y0gB1 GLU 156 HB2 -0.00 0.06 0.15 -0.04 2.09 2.25 1y0gB1 GLU 156 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.95 1y0gB1 GLU 156 HG2 -0.00 0.08 0.15 -0.04 2.34 2.53 1y0gB1 GLU 156 HG3 -0.00 -0.01 -0.08 -0.04 2.34 2.21 1y0gB1 ALA 157 H -0.01 0.78 0.40 -0.55 8.40 9.02 1y0gB1 ALA 157 HA -0.03 0.33 0.85 -0.75 4.34 4.73 1y0gB1 ALA 157 HB3 -0.08 -0.03 -0.14 -0.04 1.41 1.11 1y0gB1 GLU 158 H -0.04 0.40 0.36 -0.55 8.60 8.77 1y0gB1 GLU 158 HA -0.05 0.44 1.11 -0.75 4.29 5.04 1y0gB1 GLU 158 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.12 1y0gB1 GLU 158 HB3 -0.03 -0.02 0.10 -0.04 1.99 2.00 1y0gB1 GLU 158 HG2 -0.04 0.08 0.08 -0.04 2.34 2.42 1y0gB1 GLU 158 HG3 -0.03 -0.04 -0.26 -0.04 2.34 1.96 1y0gB1 GLY 159 H -0.04 0.42 0.42 -0.55 8.43 8.68 1y0gB1 GLY 159 HA2 -0.02 0.09 0.59 -0.51 4.01 4.16 1y0gB1 GLY 159 HA3 -0.06 0.11 0.37 -0.51 4.01 3.92 1y0gB1 LYS 160 H -0.00 0.29 0.27 -0.55 8.42 8.42 1y0gB1 LYS 160 HA 0.01 0.38 1.02 -0.75 4.32 4.97 1y0gB1 LYS 160 HB2 0.03 -0.03 0.05 -0.04 1.87 1.88 1y0gB1 LYS 160 HB3 0.04 -0.03 -0.03 -0.04 1.79 1.73 1y0gB1 LYS 160 HG2 0.04 0.03 -0.07 -0.04 1.46 1.41 1y0gB1 LYS 160 HG3 0.01 -0.03 -0.42 -0.04 1.46 0.98 1y0gB1 LYS 160 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.58 1y0gB1 LYS 160 HD3 0.04 -0.01 -0.08 -0.04 1.68 1.59 1y0gB1 LYS 160 HE2 0.04 0.00 -0.06 -0.04 2.99 2.94 1y0gB1 LYS 160 HE3 0.07 -0.00 -0.07 -0.04 2.99 2.94 1y0gB1 ILE 161 H 0.02 0.44 0.26 -0.55 8.25 8.42 1y0gB1 ILE 161 HA 0.08 0.19 0.88 -0.75 4.18 4.58 1y0gB1 ILE 161 HB -0.06 -0.04 0.08 -0.04 1.89 1.82 1y0gB1 ILE 161 HG12 -0.14 0.08 -0.07 -0.04 1.49 1.32 1y0gB1 ILE 161 HG13 -0.09 -0.06 -0.47 -0.04 1.21 0.54 1y0gB1 ILE 161 HG23 -0.10 0.01 -0.27 -0.04 0.93 0.53 1y0gB1 ILE 161 HD13 -0.27 0.00 -0.15 -0.04 0.88 0.42 1y0gB1 LYS 162 H 0.16 0.22 0.07 -0.55 8.42 8.32 1y0gB1 LYS 162 HA 0.07 0.14 0.77 -0.75 4.32 4.54 1y0gB1 LYS 162 HB2 0.08 0.05 0.18 -0.04 1.87 2.14 1y0gB1 LYS 162 HB3 0.06 -0.16 0.09 -0.04 1.79 1.74 1y0gB1 LYS 162 HG2 0.04 0.03 -0.00 -0.04 1.46 1.50 1y0gB1 LYS 162 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 1y0gB1 LYS 162 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 1y0gB1 LYS 162 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1y0gB1 LYS 162 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1y0gB1 LYS 162 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1y0gB1 LEU 163 H 0.07 0.54 0.35 -0.55 8.37 8.78 1y0gB1 LEU 163 HA 0.12 0.04 0.33 -0.75 4.35 4.09 1y0gB1 LEU 163 HB2 0.07 0.02 0.19 -0.04 1.64 1.88 1y0gB1 LEU 163 HB3 0.10 0.14 0.02 -0.04 1.64 1.86 1y0gB1 LEU 163 HG 0.06 -0.01 -0.06 -0.04 1.64 1.59 1y0gB1 LEU 163 HD13 0.10 0.02 -0.03 -0.04 0.93 0.98 1y0gB1 LEU 163 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 1y0gB1 LYS 164 H 0.05 0.10 -0.11 -0.55 8.42 7.91 1y0gB1 LYS 164 HA 0.02 0.15 0.27 -0.75 4.32 4.01 1y0gB1 LYS 164 HB2 0.02 -0.06 0.07 -0.04 1.87 1.86 1y0gB1 LYS 164 HB3 -0.01 0.02 -0.14 -0.04 1.79 1.62 1y0gB1 LYS 164 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 1y0gB1 LYS 164 HG3 -0.00 0.01 0.00 -0.04 1.46 1.42 1y0gB1 LYS 164 HD2 0.02 0.24 0.01 -0.04 1.69 1.92 1y0gB1 LYS 164 HD3 0.02 -0.06 0.05 -0.04 1.68 1.65 1y0gB1 LYS 164 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.90 1y0gB1 LYS 164 HE3 -0.00 0.11 0.04 -0.04 2.99 3.10 1y0gB1 ASP 165 H 0.03 0.15 -0.33 -0.55 8.40 7.70 1y0gB1 ASP 165 HA -0.15 0.03 0.43 -0.75 4.63 4.19 1y0gB1 ASP 165 HB2 -0.05 0.19 0.09 -0.04 2.71 2.90 1y0gB1 ASP 165 HB3 -0.47 0.02 0.01 -0.04 2.70 2.22 1y0gB1 PHE 166 H 0.15 0.34 -0.44 -0.55 8.34 7.84 1y0gB1 PHE 166 HA -0.03 0.20 0.88 -0.75 4.62 4.91 1y0gB1 PHE 166 HB2 -0.02 -0.01 0.03 -0.04 3.15 3.11 1y0gB1 PHE 166 HB3 -0.04 0.12 0.12 -0.04 3.06 3.22 1y0gB1 PHE 166 HD2 -0.03 0.18 0.01 -0.04 7.28 7.40 1y0gB1 PHE 166 HE2 -0.01 0.06 0.07 -0.04 7.38 7.46 1y0gB1 PHE 166 HZ 0.01 0.06 -0.05 -0.04 7.32 7.30 1y0gB1 ASN 167 H -0.01 0.33 -0.44 -0.55 8.53 7.87 1y0gB1 ASN 167 HA 0.00 0.00 0.24 -0.75 4.76 4.25 1y0gB1 ASN 167 HB2 0.01 0.26 -0.18 -0.04 2.88 2.93 1y0gB1 ASN 167 HB3 0.02 -0.08 0.24 -0.04 2.79 2.93 1y0gB1 ASN 167 HD21 -0.03 -0.06 -0.04 -0.04 7.03 6.85 1y0gB1 ASN 167 HD22 -0.03 0.11 -0.09 -0.04 7.74 7.70 1y0gB1 ILE 168 H 0.07 0.39 -0.31 -0.55 8.25 7.85 1y0gB1 ILE 168 HA 0.03 0.19 0.71 -0.75 4.18 4.36 1y0gB1 ILE 168 HB 0.11 -0.05 0.07 -0.04 1.89 1.97 1y0gB1 ILE 168 HG12 0.11 0.29 -0.09 -0.04 1.49 1.76 1y0gB1 ILE 168 HG13 0.11 0.13 -0.24 -0.04 1.21 1.18 1y0gB1 ILE 168 HG23 0.18 -0.00 -0.03 -0.04 0.93 1.03 1y0gB1 ILE 168 HD13 0.10 -0.07 -0.12 -0.04 0.88 0.76 1y0gB1 LYS 169 H -0.03 0.27 -0.05 -0.55 8.42 8.05 1y0gB1 LYS 169 HA -0.01 0.08 0.54 -0.75 4.32 4.18 1y0gB1 LYS 169 HB2 -0.05 -0.01 -0.04 -0.04 1.87 1.73 1y0gB1 LYS 169 HB3 -0.03 -0.06 -0.04 -0.04 1.79 1.62 1y0gB1 LYS 169 HG2 -0.02 0.15 -0.03 -0.04 1.46 1.51 1y0gB1 LYS 169 HG3 -0.02 -0.03 -0.02 -0.04 1.46 1.35 1y0gB1 LYS 169 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 1y0gB1 LYS 169 HD3 -0.01 -0.03 -0.31 -0.04 1.68 1.30 1y0gB1 LYS 169 HE2 -0.01 0.08 -0.05 -0.04 2.99 2.97 1y0gB1 LYS 169 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1y0gB1 THR 170 H -0.16 0.18 -0.01 -0.55 8.28 7.73 1y0gB1 THR 170 HA -0.10 -0.07 0.46 -0.75 4.39 3.92 1y0gB1 THR 170 HB -0.64 0.09 0.11 -0.04 4.32 3.83 1y0gB1 THR 170 HG23 -0.10 -0.02 -0.17 -0.04 1.22 0.89 1y0gB1 ASP 171 H -0.02 0.03 0.26 -0.55 8.40 8.12 1y0gB1 ASP 171 HA 0.02 0.13 0.52 -0.75 4.63 4.55 1y0gB1 ASP 171 HB2 -0.01 0.11 0.15 -0.04 2.71 2.92 1y0gB1 ASP 171 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.71 1y0gB1 LEU 172 H 0.03 0.21 0.16 -0.55 8.37 8.22 1y0gB1 LEU 172 HA 0.02 0.20 0.87 -0.75 4.35 4.68 1y0gB1 LEU 172 HB2 0.03 0.16 0.14 -0.04 1.64 1.93 1y0gB1 LEU 172 HB3 0.01 -0.09 0.19 -0.04 1.64 1.70 1y0gB1 LEU 172 HG 0.18 0.14 -0.23 -0.04 1.64 1.69 1y0gB1 LEU 172 HD13 0.08 0.02 -0.02 -0.04 0.93 0.96 1y0gB1 LEU 172 HD23 0.19 0.00 -0.10 -0.04 0.89 0.93 1y0gB1 GLY 173 H -0.02 0.06 -0.11 -0.55 8.43 7.82 1y0gB1 GLY 173 HA2 -0.06 0.09 0.31 -0.51 4.01 3.84 1y0gB1 GLY 173 HA3 -0.10 0.19 0.89 -0.51 4.01 4.48 1y0gB1 PRO 174 HA -0.03 0.10 0.44 -0.51 4.44 4.44 1y0gB1 PRO 174 HB2 -0.04 0.07 -0.03 -0.04 2.28 2.24 1y0gB1 PRO 174 HB3 -0.03 0.05 0.11 -0.04 2.02 2.11 1y0gB1 PRO 174 HG2 -0.07 -0.00 0.07 -0.04 2.03 1.99 1y0gB1 PRO 174 HG3 -0.05 0.10 0.07 -0.04 2.03 2.11 1y0gB1 PRO 174 HD2 -0.08 0.13 0.21 -0.04 3.68 3.90 1y0gB1 PRO 174 HD3 -0.05 0.16 0.14 -0.04 3.65 3.86 1y0gB1 ALA 175 H -0.09 0.12 -0.27 -0.55 8.40 7.61 1y0gB1 ALA 175 HA -0.07 0.16 0.56 -0.75 4.34 4.24 1y0gB1 ALA 175 HB3 -0.15 0.00 0.03 -0.04 1.41 1.25 1y0gB1 SER 176 H -0.06 0.39 -0.65 -0.55 8.46 7.60 1y0gB1 SER 176 HA -0.03 0.20 1.01 -0.75 4.49 4.92 1y0gB1 SER 176 HB2 -0.04 -0.03 -0.11 -0.04 3.95 3.73 1y0gB1 SER 176 HB3 -0.01 0.06 0.14 -0.04 3.93 4.08 1y0gB1 GLN 177 H 0.00 0.18 -0.11 -0.55 8.47 7.99 1y0gB1 GLN 177 HA 0.02 0.12 0.61 -0.75 4.36 4.36 1y0gB1 GLN 177 HB2 0.02 0.02 0.08 -0.04 2.15 2.22 1y0gB1 GLN 177 HB3 0.02 -0.06 0.08 -0.04 2.02 2.02 1y0gB1 GLN 177 HG2 -0.01 0.11 0.02 -0.04 2.40 2.49 1y0gB1 GLN 177 HG3 0.00 -0.00 0.04 -0.04 2.39 2.39 1y0gB1 GLN 177 HE21 -0.00 -0.11 -0.07 -0.04 6.97 6.75 1y0gB1 GLN 177 HE22 -0.01 0.37 -0.13 -0.04 7.69 7.87 1y0gB1 GLU 178 H 0.04 0.12 0.04 -0.55 8.60 8.25 1y0gB1 GLU 178 HA 0.05 0.22 1.10 -0.75 4.29 4.91 1y0gB1 GLU 178 HB2 0.06 0.00 -0.05 -0.04 2.09 2.06 1y0gB1 GLU 178 HB3 0.05 -0.05 -0.09 -0.04 1.99 1.86 1y0gB1 GLU 178 HG2 0.04 -0.10 -0.07 -0.04 2.34 2.17 1y0gB1 GLU 178 HG3 0.06 0.03 -0.02 -0.04 2.34 2.37 1y0gB1 VAL 179 H 0.04 0.53 0.34 -0.55 8.24 8.59 1y0gB1 VAL 179 HA 0.10 0.22 1.09 -0.75 4.13 4.79 1y0gB1 VAL 179 HB -0.01 0.02 -0.02 -0.04 2.12 2.06 1y0gB1 VAL 179 HG13 -0.07 0.02 0.02 -0.04 0.97 0.90 1y0gB1 VAL 179 HG23 -0.00 0.05 -0.14 -0.04 0.95 0.82 1y0gB1 ASP 180 H 0.12 0.59 0.36 -0.55 8.40 8.92 1y0gB1 ASP 180 HA 0.01 0.13 0.78 -0.75 4.63 4.80 1y0gB1 ASP 180 HB2 -0.09 -0.06 0.21 -0.04 2.71 2.73 1y0gB1 ASP 180 HB3 -0.10 0.03 -0.01 -0.04 2.70 2.58 1y0gB1 LEU 181 H -0.01 0.70 0.39 -0.55 8.37 8.89 1y0gB1 LEU 181 HA 0.06 0.25 0.95 -0.75 4.35 4.86 1y0gB1 LEU 181 HB2 -0.06 -0.11 0.02 -0.04 1.64 1.45 1y0gB1 LEU 181 HB3 -0.06 0.02 -0.13 -0.04 1.64 1.43 1y0gB1 LEU 181 HG -0.04 0.04 -0.33 -0.04 1.64 1.26 1y0gB1 LEU 181 HD13 -0.15 -0.02 -0.26 -0.04 0.93 0.46 1y0gB1 LEU 181 HD23 -0.02 0.02 -0.23 -0.04 0.89 0.61 1y0gB1 ILE 182 H 0.04 0.62 -0.04 -0.55 8.25 8.31 1y0gB1 ILE 182 HA -0.03 0.19 0.88 -0.75 4.18 4.47 1y0gB1 ILE 182 HB 0.01 -0.08 -0.02 -0.04 1.89 1.76 1y0gB1 ILE 182 HG12 -0.06 0.03 -0.13 -0.04 1.49 1.29 1y0gB1 ILE 182 HG13 -0.05 -0.08 -0.54 -0.04 1.21 0.50 1y0gB1 ILE 182 HG23 -0.03 0.00 -0.09 -0.04 0.93 0.77 1y0gB1 ILE 182 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 1y0gB1 ILE 183 H -0.03 0.71 0.27 -0.55 8.25 8.65 1y0gB1 ILE 183 HA 0.02 0.34 1.19 -0.75 4.18 4.97 1y0gB1 ILE 183 HB -0.07 -0.05 -0.06 -0.04 1.89 1.67 1y0gB1 ILE 183 HG12 -0.10 0.02 -0.13 -0.04 1.49 1.24 1y0gB1 ILE 183 HG13 -0.07 -0.07 -0.50 -0.04 1.21 0.53 1y0gB1 ILE 183 HG23 -0.06 0.00 -0.22 -0.04 0.93 0.61 1y0gB1 ILE 183 HD13 -0.19 -0.01 -0.24 -0.04 0.88 0.40 1y0gB1 SER 184 H 0.11 0.52 0.26 -0.55 8.46 8.80 1y0gB1 SER 184 HA 0.07 0.30 0.92 -0.75 4.49 5.03 1y0gB1 SER 184 HB2 0.07 0.04 -0.12 -0.04 3.95 3.90 1y0gB1 SER 184 HB3 0.24 -0.06 0.06 -0.04 3.93 4.13 1y0gB1 VAL 185 H 0.09 0.51 0.27 -0.55 8.24 8.57 1y0gB1 VAL 185 HA 0.18 0.16 0.97 -0.75 4.13 4.68 1y0gB1 VAL 185 HB 0.20 0.02 -0.08 -0.04 2.12 2.23 1y0gB1 VAL 185 HG13 0.19 -0.02 -0.22 -0.04 0.97 0.89 1y0gB1 VAL 185 HG23 -0.06 -0.01 -0.12 -0.04 0.95 0.72 1y0gB1 GLU 186 H 0.17 0.56 0.38 -0.55 8.60 9.17 1y0gB1 GLU 186 HA 0.14 0.10 0.97 -0.75 4.29 4.74 1y0gB1 GLU 186 HB2 0.15 -0.01 0.04 -0.04 2.09 2.23 1y0gB1 GLU 186 HB3 0.18 0.01 0.23 -0.04 1.99 2.37 1y0gB1 GLU 186 HG2 0.12 0.03 -0.13 -0.04 2.34 2.31 1y0gB1 GLU 186 HG3 0.07 -0.04 -0.07 -0.04 2.34 2.26 1y0gB1 GLY 187 H 0.27 0.79 0.31 -0.55 8.43 9.26 1y0gB1 GLY 187 HA2 0.23 0.18 0.91 -0.51 4.01 4.82 1y0gB1 GLY 187 HA3 0.22 0.02 0.21 -0.51 4.01 3.96 1y0gB1 VAL 188 H 0.13 0.70 0.30 -0.55 8.24 8.81 1y0gB1 VAL 188 HA 0.17 0.20 1.01 -0.75 4.13 4.76 1y0gB1 VAL 188 HB 0.06 -0.02 0.21 -0.04 2.12 2.33 1y0gB1 VAL 188 HG13 0.07 0.04 -0.00 -0.04 0.97 1.03 1y0gB1 VAL 188 HG23 0.11 -0.01 -0.06 -0.04 0.95 0.95 1y0gB1 GLN 189 H 0.09 0.77 0.35 -0.55 8.47 9.13 1y0gB1 GLN 189 HA -0.70 0.11 0.59 -0.75 4.36 3.61 1y0gB1 GLN 189 HB2 -0.13 0.01 0.10 -0.04 2.15 2.09 1y0gB1 GLN 189 HB3 -0.11 -0.11 0.20 -0.04 2.02 1.96 1y0gB1 GLN 189 HG2 -0.29 0.19 0.08 -0.04 2.40 2.34 1y0gB1 GLN 189 HG3 -0.77 -0.01 0.01 -0.04 2.39 1.58 1y0gB1 GLN 189 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.85 1y0gB1 GLN 189 HE22 -0.10 0.12 0.03 -0.04 7.69 7.70 1y0gB1 GLN 190 H -0.29 0.80 0.43 -0.55 8.47 8.86 1y0gB1 GLN 190 HA -0.07 0.13 0.76 -0.75 4.36 4.43 1y0gB1 GLN 190 HB2 -0.11 0.02 -0.02 -0.04 2.15 2.00 1y0gB1 GLN 190 HB3 -0.06 -0.17 0.13 -0.04 2.02 1.88 1y0gB1 GLN 190 HG2 -0.09 0.04 -0.12 -0.04 2.40 2.20 1y0gB1 GLN 190 HG3 -0.05 -0.03 -0.15 -0.04 2.39 2.12 1y0gB1 GLN 190 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 1y0gB1 GLN 190 HE22 -0.04 0.22 -0.24 -0.04 7.69 7.59 1y0gB1 LYS 191 H -0.05 0.12 0.06 -0.55 8.42 8.00 1y0gB1 LYS 191 HA -0.03 0.04 0.20 -0.75 4.32 3.77 1y0gB1 LYS 191 HB2 -0.06 0.22 -0.02 -0.04 1.87 1.96 1y0gB1 LYS 191 HB3 -0.04 0.01 0.08 -0.04 1.79 1.81 1y0gB1 LYS 191 HG2 -0.03 0.01 -0.00 -0.04 1.46 1.39 1y0gB1 LYS 191 HG3 -0.05 -0.07 -0.21 -0.04 1.46 1.08 1y0gB1 LYS 191 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 1y0gB1 LYS 191 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.62 1y0gB1 LYS 191 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1y0gB1 LYS 191 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92