============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 38 1.000 9.222 -1.127 22.217 -99.200 -91.000 TYR 39 0.840 8.915 5.620 16.720 -99.200 -91.000 HIS 44 0.900 22.302 4.181 15.044 -99.200 -91.000 TYR 73 0.840 20.505 -3.255 41.726 -99.200 -91.000 TYR 83 0.840 29.458 -1.499 33.672 -99.200 -91.000 PHE 88 1.000 17.737 3.367 38.571 -99.200 -91.000 PHE 105 1.000 12.358 0.781 38.878 -99.200 -91.000 TYR 108 0.840 10.861 7.443 37.731 -99.200 -91.000 TYR 134 0.840 26.234 -0.924 20.106 -99.200 -91.000 PHE 145 1.000 6.104 -1.464 26.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ypyA1 ALA 4 HA 0.05 0.07 0.17 -0.75 4.34 3.87 1ypyA1 ALA 4 HB3 0.01 -0.03 0.11 -0.04 1.41 1.46 1ypyA1 ALA 5 H 0.00 0.17 0.13 -0.55 8.40 8.15 1ypyA1 ALA 5 HA -0.01 0.11 0.45 -0.75 4.34 4.14 1ypyA1 ALA 5 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1ypyA1 SER 6 H -0.03 0.12 -0.09 -0.55 8.46 7.91 1ypyA1 SER 6 HA -0.03 0.09 0.54 -0.75 4.49 4.34 1ypyA1 SER 6 HB2 -0.05 0.01 0.09 -0.04 3.95 3.95 1ypyA1 SER 6 HB3 -0.09 0.04 0.05 -0.04 3.93 3.90 1ypyA1 ILE 7 H -0.04 0.13 -0.28 -0.55 8.25 7.52 1ypyA1 ILE 7 HA -0.02 0.01 0.39 -0.75 4.18 3.81 1ypyA1 ILE 7 HB -0.00 0.36 0.11 -0.04 1.89 2.32 1ypyA1 ILE 7 HG12 -0.03 -0.07 -0.03 -0.04 1.49 1.32 1ypyA1 ILE 7 HG13 -0.06 -0.12 -0.01 -0.04 1.21 0.98 1ypyA1 ILE 7 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 1ypyA1 ILE 7 HD13 -0.00 0.06 -0.18 -0.04 0.88 0.71 1ypyA1 GLN 8 H -0.01 0.63 -0.06 -0.55 8.47 8.49 1ypyA1 GLN 8 HA 0.00 0.04 0.41 -0.75 4.36 4.06 1ypyA1 GLN 8 HB2 -0.00 0.11 0.11 -0.04 2.15 2.32 1ypyA1 GLN 8 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1ypyA1 GLN 8 HG2 -0.00 0.03 -0.00 -0.04 2.40 2.38 1ypyA1 GLN 8 HG3 -0.00 -0.05 -0.13 -0.04 2.39 2.17 1ypyA1 GLN 8 HE21 0.01 0.45 0.20 -0.04 6.97 7.59 1ypyA1 GLN 8 HE22 0.01 -0.12 0.11 -0.04 7.69 7.64 1ypyA1 THR 9 H -0.01 0.43 -0.20 -0.55 8.28 7.96 1ypyA1 THR 9 HA -0.00 0.02 0.42 -0.75 4.39 4.08 1ypyA1 THR 9 HB -0.01 0.09 0.18 -0.04 4.32 4.54 1ypyA1 THR 9 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.10 1ypyA1 THR 10 H -0.01 0.54 -0.15 -0.55 8.28 8.10 1ypyA1 THR 10 HA -0.00 0.02 0.44 -0.75 4.39 4.09 1ypyA1 THR 10 HB -0.00 0.11 0.14 -0.04 4.32 4.53 1ypyA1 THR 10 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.08 1ypyA1 VAL 11 H 0.00 0.72 -0.07 -0.55 8.24 8.34 1ypyA1 VAL 11 HA 0.00 -0.01 0.46 -0.75 4.13 3.82 1ypyA1 VAL 11 HB 0.01 -0.08 0.07 -0.04 2.12 2.09 1ypyA1 VAL 11 HG13 0.01 0.08 0.02 -0.04 0.97 1.05 1ypyA1 VAL 11 HG23 0.01 0.02 0.13 -0.04 0.95 1.07 1ypyA1 ASN 12 H 0.00 0.58 -0.19 -0.55 8.53 8.38 1ypyA1 ASN 12 HA 0.01 0.01 0.46 -0.75 4.76 4.48 1ypyA1 ASN 12 HB2 0.00 0.14 0.19 -0.04 2.88 3.17 1ypyA1 ASN 12 HB3 0.00 -0.08 0.03 -0.04 2.79 2.70 1ypyA1 ASN 12 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.91 1ypyA1 ASN 12 HD22 0.00 -0.05 -0.03 -0.04 7.74 7.62 1ypyA1 THR 13 H 0.00 0.53 -0.13 -0.55 8.28 8.13 1ypyA1 THR 13 HA 0.00 -0.01 0.42 -0.75 4.39 4.05 1ypyA1 THR 13 HB 0.00 0.15 0.18 -0.04 4.32 4.61 1ypyA1 THR 13 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 1ypyA1 LEU 14 H 0.00 0.63 -0.13 -0.55 8.37 8.32 1ypyA1 LEU 14 HA 0.00 0.01 0.38 -0.75 4.35 3.99 1ypyA1 LEU 14 HB2 -0.00 0.04 0.10 -0.04 1.64 1.73 1ypyA1 LEU 14 HB3 -0.01 0.12 0.18 -0.04 1.64 1.89 1ypyA1 LEU 14 HG -0.02 -0.04 -0.25 -0.04 1.64 1.29 1ypyA1 LEU 14 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1ypyA1 LEU 14 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.78 1ypyA1 SER 15 H -0.00 0.67 -0.17 -0.55 8.46 8.41 1ypyA1 SER 15 HA -0.02 -0.02 0.40 -0.75 4.49 4.09 1ypyA1 SER 15 HB2 -0.00 0.08 0.15 -0.04 3.95 4.13 1ypyA1 SER 15 HB3 0.00 0.12 0.17 -0.04 3.93 4.18 1ypyA1 GLU 16 H -0.00 0.61 -0.15 -0.55 8.60 8.52 1ypyA1 GLU 16 HA 0.00 -0.02 0.48 -0.75 4.29 4.00 1ypyA1 GLU 16 HB2 0.00 0.05 0.11 -0.04 2.09 2.21 1ypyA1 GLU 16 HB3 0.00 0.11 0.17 -0.04 1.99 2.23 1ypyA1 GLU 16 HG2 0.00 0.00 -0.01 -0.04 2.34 2.29 1ypyA1 GLU 16 HG3 0.00 -0.03 -0.15 -0.04 2.34 2.12 1ypyA1 ARG 17 H 0.00 0.67 -0.09 -0.55 8.46 8.50 1ypyA1 ARG 17 HA 0.00 0.00 0.43 -0.75 4.34 4.02 1ypyA1 ARG 17 HB2 0.01 0.11 0.15 -0.04 1.90 2.12 1ypyA1 ARG 17 HB3 0.01 -0.08 0.05 -0.04 1.80 1.74 1ypyA1 ARG 17 HG2 0.00 0.32 0.11 -0.04 1.67 2.06 1ypyA1 ARG 17 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.58 1ypyA1 ARG 17 HD2 0.00 -0.06 -0.06 -0.04 3.22 3.07 1ypyA1 ARG 17 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 1ypyA1 ILE 18 H -0.01 0.65 -0.13 -0.55 8.25 8.22 1ypyA1 ILE 18 HA -0.00 0.04 0.47 -0.75 4.18 3.94 1ypyA1 ILE 18 HB -0.03 0.10 0.13 -0.04 1.89 2.06 1ypyA1 ILE 18 HG12 -0.00 -0.05 0.05 -0.04 1.49 1.44 1ypyA1 ILE 18 HG13 -0.01 0.21 0.07 -0.04 1.21 1.44 1ypyA1 ILE 18 HG23 -0.04 -0.03 -0.14 -0.04 0.93 0.68 1ypyA1 ILE 18 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.70 1ypyA1 SER 19 H -0.01 0.55 -0.14 -0.55 8.46 8.32 1ypyA1 SER 19 HA -0.01 0.01 0.36 -0.75 4.49 4.10 1ypyA1 SER 19 HB2 -0.00 0.10 0.18 -0.04 3.95 4.19 1ypyA1 SER 19 HB3 0.00 -0.06 -0.03 -0.04 3.93 3.80 1ypyA1 SER 20 H 0.00 0.72 -0.05 -0.55 8.46 8.58 1ypyA1 SER 20 HA 0.00 0.01 0.39 -0.75 4.49 4.13 1ypyA1 SER 20 HB2 0.00 -0.06 0.03 -0.04 3.95 3.89 1ypyA1 SER 20 HB3 0.00 0.05 0.11 -0.04 3.93 4.04 1ypyA1 LYS 21 H 0.00 0.51 -0.34 -0.55 8.42 8.04 1ypyA1 LYS 21 HA 0.01 0.00 0.42 -0.75 4.32 3.99 1ypyA1 LYS 21 HB2 0.01 0.20 0.19 -0.04 1.87 2.22 1ypyA1 LYS 21 HB3 0.00 0.08 0.13 -0.04 1.79 1.96 1ypyA1 LYS 21 HG2 0.01 0.25 0.15 -0.04 1.46 1.83 1ypyA1 LYS 21 HG3 0.01 -0.12 -0.07 -0.04 1.46 1.24 1ypyA1 LYS 21 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1ypyA1 LYS 21 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1ypyA1 LYS 21 HE2 0.01 0.10 0.00 -0.04 2.99 3.06 1ypyA1 LYS 21 HE3 0.02 -0.04 -0.12 -0.04 2.99 2.81 1ypyA1 LEU 22 H -0.00 0.69 -0.14 -0.55 8.37 8.37 1ypyA1 LEU 22 HA -0.00 -0.02 0.38 -0.75 4.35 3.95 1ypyA1 LEU 22 HB2 -0.00 0.15 0.12 -0.04 1.64 1.87 1ypyA1 LEU 22 HB3 -0.00 -0.01 -0.07 -0.04 1.64 1.52 1ypyA1 LEU 22 HG -0.01 0.10 0.01 -0.04 1.64 1.70 1ypyA1 LEU 22 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.77 1ypyA1 LEU 22 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1ypyA1 GLU 23 H 0.00 0.55 -0.23 -0.55 8.60 8.38 1ypyA1 GLU 23 HA 0.00 0.07 0.51 -0.75 4.29 4.11 1ypyA1 GLU 23 HB2 0.00 -0.01 0.03 -0.04 2.09 2.06 1ypyA1 GLU 23 HB3 0.00 0.05 0.10 -0.04 1.99 2.11 1ypyA1 GLU 23 HG2 0.00 -0.02 -0.11 -0.04 2.34 2.18 1ypyA1 GLU 23 HG3 0.00 0.14 0.13 -0.04 2.34 2.57 1ypyA1 GLN 24 H 0.00 0.49 -0.14 -0.55 8.47 8.27 1ypyA1 GLN 24 HA 0.00 0.15 0.86 -0.75 4.36 4.62 1ypyA1 GLN 24 HB2 0.00 0.07 0.10 -0.04 2.15 2.28 1ypyA1 GLN 24 HB3 0.00 -0.07 0.09 -0.04 2.02 2.00 1ypyA1 GLN 24 HG2 0.00 -0.04 -0.01 -0.04 2.40 2.31 1ypyA1 GLN 24 HG3 0.00 0.03 0.01 -0.04 2.39 2.39 1ypyA1 GLN 24 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1ypyA1 GLN 24 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1ypyA1 GLU 25 H 0.00 0.49 -0.02 -0.55 8.60 8.52 1ypyA1 GLU 25 HA 0.00 0.19 0.98 -0.75 4.29 4.70 1ypyA1 GLU 25 HB2 0.01 0.15 0.08 -0.04 2.09 2.28 1ypyA1 GLU 25 HB3 0.00 -0.08 0.13 -0.04 1.99 2.01 1ypyA1 GLU 25 HG2 0.00 0.03 -0.05 -0.04 2.34 2.28 1ypyA1 GLU 25 HG3 0.01 -0.06 -0.35 -0.04 2.34 1.90 1ypyA1 ALA 26 H 0.00 0.30 -0.02 -0.55 8.40 8.14 1ypyA1 ALA 26 HA 0.00 0.10 0.79 -0.75 4.34 4.47 1ypyA1 ALA 26 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.36 1ypyA1 ASN 27 H 0.00 0.09 -0.13 -0.55 8.53 7.95 1ypyA1 ASN 27 HA 0.00 0.12 0.31 -0.75 4.76 4.44 1ypyA1 ASN 27 HB2 0.00 -0.01 -0.14 -0.04 2.88 2.69 1ypyA1 ASN 27 HB3 0.00 -0.02 0.19 -0.04 2.79 2.92 1ypyA1 ASN 27 HD21 0.00 0.03 -0.09 -0.04 7.03 6.92 1ypyA1 ASN 27 HD22 0.00 -0.06 -0.19 -0.04 7.74 7.45 1ypyA1 ALA 28 H 0.00 0.26 -0.15 -0.55 8.40 7.96 1ypyA1 ALA 28 HA 0.00 0.29 1.00 -0.75 4.34 4.87 1ypyA1 ALA 28 HB3 0.00 -0.04 -0.37 -0.04 1.41 0.96 1ypyA1 SER 29 H 0.00 0.50 0.14 -0.55 8.46 8.56 1ypyA1 SER 29 HA 0.00 0.09 0.47 -0.75 4.49 4.30 1ypyA1 SER 29 HB2 0.00 -0.06 0.13 -0.04 3.95 3.99 1ypyA1 SER 29 HB3 0.00 0.23 -0.22 -0.04 3.93 3.91 1ypyA1 ALA 30 H 0.01 0.17 0.16 -0.55 8.40 8.19 1ypyA1 ALA 30 HA 0.01 0.34 0.51 -0.75 4.34 4.45 1ypyA1 ALA 30 HB3 0.01 -0.00 0.13 -0.04 1.41 1.51 1ypyA1 GLN 31 H 0.01 -0.03 -0.37 -0.55 8.47 7.53 1ypyA1 GLN 31 HA 0.01 0.21 0.70 -0.75 4.36 4.52 1ypyA1 GLN 31 HB2 0.01 -0.02 -0.03 -0.04 2.15 2.06 1ypyA1 GLN 31 HB3 0.01 0.01 0.05 -0.04 2.02 2.04 1ypyA1 GLN 31 HG2 0.01 0.01 -0.02 -0.04 2.40 2.36 1ypyA1 GLN 31 HG3 0.01 0.06 -0.09 -0.04 2.39 2.32 1ypyA1 GLN 31 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.93 1ypyA1 GLN 31 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 1ypyA1 THR 32 H 0.01 0.20 -0.29 -0.55 8.28 7.64 1ypyA1 THR 32 HA 0.00 -0.01 0.39 -0.75 4.39 4.03 1ypyA1 THR 32 HB 0.01 0.12 0.06 -0.04 4.32 4.46 1ypyA1 THR 32 HG23 0.00 0.02 -0.24 -0.04 1.22 0.97 1ypyA1 LYS 33 H 0.00 0.07 0.13 -0.55 8.42 8.06 1ypyA1 LYS 33 HA 0.01 0.05 0.41 -0.75 4.32 4.02 1ypyA1 LYS 33 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 1ypyA1 LYS 33 HB3 0.00 0.08 -0.05 -0.04 1.79 1.79 1ypyA1 LYS 33 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 1ypyA1 LYS 33 HG3 0.00 0.00 0.08 -0.04 1.46 1.51 1ypyA1 LYS 33 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1ypyA1 LYS 33 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1ypyA1 LYS 33 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 1ypyA1 LYS 33 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 1ypyA1 CYS 34 H 0.01 0.12 0.15 -0.55 8.50 8.23 1ypyA1 CYS 34 HA 0.01 0.10 0.68 -0.75 4.58 4.61 1ypyA1 CYS 34 HB2 0.01 -0.01 -0.02 -0.04 2.97 2.92 1ypyA1 CYS 34 HB3 0.01 0.11 -0.02 -0.04 2.97 3.03 1ypyA1 ASP 35 H 0.01 0.12 0.25 -0.55 8.40 8.23 1ypyA1 ASP 35 HA 0.00 0.08 0.58 -0.75 4.63 4.55 1ypyA1 ASP 35 HB2 0.00 -0.02 0.15 -0.04 2.71 2.81 1ypyA1 ASP 35 HB3 0.00 0.22 0.30 -0.04 2.70 3.18 1ypyA1 ILE 36 H 0.01 0.17 0.19 -0.55 8.25 8.07 1ypyA1 ILE 36 HA -0.00 0.27 0.93 -0.75 4.18 4.62 1ypyA1 ILE 36 HB 0.01 -0.18 -0.24 -0.04 1.89 1.43 1ypyA1 ILE 36 HG12 -0.00 0.18 -0.11 -0.04 1.49 1.52 1ypyA1 ILE 36 HG13 0.00 -0.04 -0.23 -0.04 1.21 0.91 1ypyA1 ILE 36 HG23 -0.01 -0.02 -0.36 -0.04 0.93 0.50 1ypyA1 ILE 36 HD13 -0.00 -0.06 -0.12 -0.04 0.88 0.66 1ypyA1 GLU 37 H -0.01 0.83 0.23 -0.55 8.60 9.11 1ypyA1 GLU 37 HA -0.00 0.08 0.80 -0.75 4.29 4.41 1ypyA1 GLU 37 HB2 -0.01 0.06 0.05 -0.04 2.09 2.15 1ypyA1 GLU 37 HB3 -0.00 0.03 0.01 -0.04 1.99 1.98 1ypyA1 GLU 37 HG2 0.00 0.03 -0.28 -0.04 2.34 2.05 1ypyA1 GLU 37 HG3 0.00 0.00 -0.04 -0.04 2.34 2.26 1ypyA1 ILE 38 H -0.03 0.13 0.08 -0.55 8.25 7.89 1ypyA1 ILE 38 HA -0.11 0.14 0.72 -0.75 4.18 4.18 1ypyA1 ILE 38 HB -0.09 0.00 0.08 -0.04 1.89 1.85 1ypyA1 ILE 38 HG12 -0.04 -0.07 -0.08 -0.04 1.49 1.25 1ypyA1 ILE 38 HG13 -0.21 0.01 -0.11 -0.04 1.21 0.86 1ypyA1 ILE 38 HG23 -0.31 0.03 -0.26 -0.04 0.93 0.35 1ypyA1 ILE 38 HD13 -0.23 -0.00 -0.23 -0.04 0.88 0.38 1ypyA1 GLY 39 H -0.06 0.74 0.10 -0.55 8.43 8.66 1ypyA1 GLY 39 HA2 -0.00 0.11 0.61 -0.51 4.01 4.21 1ypyA1 GLY 39 HA3 -0.01 -0.07 0.23 -0.51 4.01 3.64 1ypyA1 ASN 40 H 0.01 0.06 0.07 -0.55 8.53 8.13 1ypyA1 ASN 40 HA 0.10 0.20 0.69 -0.75 4.76 4.99 1ypyA1 ASN 40 HB2 0.10 -0.06 0.05 -0.04 2.88 2.93 1ypyA1 ASN 40 HB3 0.31 0.04 -0.08 -0.04 2.79 3.02 1ypyA1 ASN 40 HD21 0.06 0.03 -0.05 -0.04 7.03 7.03 1ypyA1 ASN 40 HD22 0.11 -0.02 -0.03 -0.04 7.74 7.75 1ypyA1 PHE 41 H 0.18 0.26 0.03 -0.55 8.34 8.26 1ypyA1 PHE 41 HA -0.16 0.29 0.90 -0.75 4.62 4.90 1ypyA1 PHE 41 HB2 -0.17 -0.02 -0.13 -0.04 3.15 2.78 1ypyA1 PHE 41 HB3 -0.03 0.00 0.07 -0.04 3.06 3.05 1ypyA1 PHE 41 HD2 -0.05 0.12 -0.09 -0.04 7.28 7.22 1ypyA1 PHE 41 HE2 0.09 0.03 -0.13 -0.04 7.38 7.33 1ypyA1 PHE 41 HZ 0.13 -0.01 -0.21 -0.04 7.32 7.19 1ypyA1 TYR 42 H -0.18 0.55 0.22 -0.55 8.29 8.32 1ypyA1 TYR 42 HA -0.30 0.15 0.63 -0.75 4.56 4.29 1ypyA1 TYR 42 HB2 -0.09 0.03 0.08 -0.04 3.06 3.04 1ypyA1 TYR 42 HB3 -0.07 0.03 -0.24 -0.04 2.98 2.66 1ypyA1 TYR 42 HD2 -0.02 -0.01 -0.48 -0.04 7.15 6.60 1ypyA1 TYR 42 HE2 -0.01 -0.01 -0.15 -0.04 6.85 6.64 1ypyA1 ILE 43 H 0.08 0.24 0.10 -0.55 8.25 8.12 1ypyA1 ILE 43 HA 0.02 0.31 0.86 -0.75 4.18 4.62 1ypyA1 ILE 43 HB -0.03 -0.03 -0.08 -0.04 1.89 1.71 1ypyA1 ILE 43 HG12 -0.01 0.00 -0.28 -0.04 1.49 1.16 1ypyA1 ILE 43 HG13 -0.13 -0.08 -0.45 -0.04 1.21 0.51 1ypyA1 ILE 43 HG23 -0.02 -0.03 -0.71 -0.04 0.93 0.12 1ypyA1 ILE 43 HD13 -0.04 0.01 -0.25 -0.04 0.88 0.56 1ypyA1 ARG 44 H 0.07 0.65 0.24 -0.55 8.46 8.86 1ypyA1 ARG 44 HA 0.13 0.00 0.40 -0.75 4.34 4.12 1ypyA1 ARG 44 HB2 0.03 0.16 0.28 -0.04 1.90 2.33 1ypyA1 ARG 44 HB3 0.04 -0.03 0.03 -0.04 1.80 1.80 1ypyA1 ARG 44 HG2 0.18 -0.04 -0.02 -0.04 1.67 1.75 1ypyA1 ARG 44 HG3 0.06 0.09 -0.05 -0.04 1.67 1.73 1ypyA1 ARG 44 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 1ypyA1 ARG 44 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 1ypyA1 GLN 45 H -0.04 0.64 0.02 -0.55 8.47 8.55 1ypyA1 GLN 45 HA -0.16 0.15 0.83 -0.75 4.36 4.43 1ypyA1 GLN 45 HB2 -0.09 -0.01 0.10 -0.04 2.15 2.11 1ypyA1 GLN 45 HB3 -0.13 -0.01 0.36 -0.04 2.02 2.19 1ypyA1 GLN 45 HG2 -0.90 -0.02 -0.06 -0.04 2.40 1.38 1ypyA1 GLN 45 HG3 -0.28 0.01 0.03 -0.04 2.39 2.11 1ypyA1 GLN 45 HE21 0.04 0.00 0.01 -0.04 6.97 6.99 1ypyA1 GLN 45 HE22 0.05 -0.01 0.02 -0.04 7.69 7.70 1ypyA1 ASN 46 H -0.08 0.34 -0.21 -0.55 8.53 8.03 1ypyA1 ASN 46 HA -0.06 0.06 0.68 -0.75 4.76 4.68 1ypyA1 ASN 46 HB2 -0.02 0.10 0.02 -0.04 2.88 2.93 1ypyA1 ASN 46 HB3 -0.01 0.03 0.19 -0.04 2.79 2.96 1ypyA1 ASN 46 HD21 -0.06 0.43 0.11 -0.04 7.03 7.46 1ypyA1 ASN 46 HD22 -0.05 -0.07 0.07 -0.04 7.74 7.64 1ypyA1 HIS 47 H 0.01 0.67 0.17 -0.55 8.41 8.71 1ypyA1 HIS 47 HA -0.00 0.18 0.99 -0.75 4.63 5.05 1ypyA1 HIS 47 HB2 0.12 0.13 0.27 -0.04 3.26 3.74 1ypyA1 HIS 47 HB3 0.10 -0.02 0.20 -0.04 3.20 3.44 1ypyA1 HIS 47 HD2 0.07 0.02 -0.00 -0.04 6.97 7.01 1ypyA1 HIS 47 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.67 1ypyA1 GLY 48 H 0.02 0.15 -0.17 -0.55 8.43 7.88 1ypyA1 GLY 48 HA2 -0.07 0.04 0.15 -0.51 4.01 3.63 1ypyA1 GLY 48 HA3 -0.17 0.35 0.90 -0.51 4.01 4.58 1ypyA1 CYS 49 H -0.03 0.06 -0.11 -0.55 8.50 7.88 1ypyA1 CYS 49 HA -0.05 0.34 1.04 -0.75 4.58 5.15 1ypyA1 CYS 49 HB2 -0.04 -0.09 -0.08 -0.04 2.97 2.72 1ypyA1 CYS 49 HB3 -0.04 0.06 -0.17 -0.04 2.97 2.79 1ypyA1 ASN 50 H -0.03 0.79 0.18 -0.55 8.53 8.92 1ypyA1 ASN 50 HA -0.04 0.09 0.86 -0.75 4.76 4.92 1ypyA1 ASN 50 HB2 -0.01 0.02 -0.01 -0.04 2.88 2.84 1ypyA1 ASN 50 HB3 -0.01 0.01 -0.05 -0.04 2.79 2.70 1ypyA1 ASN 50 HD21 -0.02 0.01 -0.12 -0.04 7.03 6.86 1ypyA1 ASN 50 HD22 -0.02 0.01 -0.13 -0.04 7.74 7.56 1ypyA1 LEU 51 H -0.06 0.17 0.16 -0.55 8.37 8.09 1ypyA1 LEU 51 HA 0.03 0.39 1.08 -0.75 4.35 5.10 1ypyA1 LEU 51 HB2 -0.26 0.01 0.05 -0.04 1.64 1.40 1ypyA1 LEU 51 HB3 -0.48 0.02 -0.02 -0.04 1.64 1.12 1ypyA1 LEU 51 HG -0.23 0.01 -0.23 -0.04 1.64 1.14 1ypyA1 LEU 51 HD13 -1.01 0.00 -0.19 -0.04 0.93 -0.31 1ypyA1 LEU 51 HD23 -0.18 0.01 -0.28 -0.04 0.89 0.40 1ypyA1 THR 52 H 0.24 0.54 0.42 -0.55 8.28 8.93 1ypyA1 THR 52 HA 0.13 0.16 0.74 -0.75 4.39 4.66 1ypyA1 THR 52 HB 0.08 0.01 0.04 -0.04 4.32 4.41 1ypyA1 THR 52 HG23 0.05 0.00 -0.26 -0.04 1.22 0.97 1ypyA1 VAL 53 H 0.11 0.28 0.19 -0.55 8.24 8.27 1ypyA1 VAL 53 HA 0.15 0.22 1.01 -0.75 4.13 4.76 1ypyA1 VAL 53 HB 0.08 0.01 0.11 -0.04 2.12 2.28 1ypyA1 VAL 53 HG13 0.06 -0.00 -0.13 -0.04 0.97 0.85 1ypyA1 VAL 53 HG23 0.08 0.01 -0.15 -0.04 0.95 0.85 1ypyA1 LYS 54 H 0.09 0.63 0.19 -0.55 8.42 8.78 1ypyA1 LYS 54 HA 0.04 0.18 0.95 -0.75 4.32 4.75 1ypyA1 LYS 54 HB2 0.04 0.00 -0.14 -0.04 1.87 1.73 1ypyA1 LYS 54 HB3 0.03 -0.05 -0.01 -0.04 1.79 1.72 1ypyA1 LYS 54 HG2 0.02 0.07 -0.42 -0.04 1.46 1.09 1ypyA1 LYS 54 HG3 0.02 0.03 -0.03 -0.04 1.46 1.44 1ypyA1 LYS 54 HD2 0.02 -0.00 -0.10 -0.04 1.69 1.57 1ypyA1 LYS 54 HD3 0.01 -0.03 -0.12 -0.04 1.68 1.49 1ypyA1 LYS 54 HE2 0.01 0.02 -0.12 -0.04 2.99 2.86 1ypyA1 LYS 54 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 1ypyA1 ASN 55 H 0.03 0.20 0.13 -0.55 8.53 8.35 1ypyA1 ASN 55 HA 0.04 0.04 0.71 -0.75 4.76 4.79 1ypyA1 ASN 55 HB2 0.02 0.05 0.21 -0.04 2.88 3.12 1ypyA1 ASN 55 HB3 0.02 0.06 0.04 -0.04 2.79 2.87 1ypyA1 ASN 55 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 1ypyA1 ASN 55 HD22 0.02 0.07 0.04 -0.04 7.74 7.83 1ypyA1 MET 56 H 0.02 0.61 0.08 -0.55 8.47 8.64 1ypyA1 MET 56 HA 0.01 0.08 0.30 -0.75 4.52 4.16 1ypyA1 MET 56 HB2 0.01 0.04 -0.31 -0.04 2.15 1.84 1ypyA1 MET 56 HB3 -0.00 -0.02 -0.08 -0.04 2.03 1.89 1ypyA1 MET 56 HG2 -0.00 -0.01 -0.07 -0.04 2.63 2.51 1ypyA1 MET 56 HG3 0.00 -0.02 -0.10 -0.04 2.56 2.40 1ypyA1 MET 56 HE3 0.01 0.01 -0.06 -0.04 2.10 2.01 1ypyA1 CYS 57 H 0.01 0.20 -0.08 -0.55 8.50 8.08 1ypyA1 CYS 57 HA 0.01 0.27 0.55 -0.75 4.58 4.65 1ypyA1 CYS 57 HB2 0.01 0.16 -0.26 -0.04 2.97 2.84 1ypyA1 CYS 57 HB3 0.01 0.00 0.01 -0.04 2.97 2.95 1ypyA1 SER 58 H 0.00 0.38 0.29 -0.55 8.46 8.58 1ypyA1 SER 58 HA 0.00 0.14 0.57 -0.75 4.49 4.45 1ypyA1 SER 58 HB2 0.00 -0.05 0.12 -0.04 3.95 3.98 1ypyA1 SER 58 HB3 0.00 0.10 -0.27 -0.04 3.93 3.72 1ypyA1 ALA 59 H 0.00 0.20 0.16 -0.55 8.40 8.21 1ypyA1 ALA 59 HA 0.00 0.21 0.79 -0.75 4.34 4.58 1ypyA1 ALA 59 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1ypyA1 ASP 60 H -0.00 0.19 0.04 -0.55 8.40 8.07 1ypyA1 ASP 60 HA -0.00 0.18 0.91 -0.75 4.63 4.96 1ypyA1 ASP 60 HB2 -0.00 0.09 0.08 -0.04 2.71 2.84 1ypyA1 ASP 60 HB3 -0.00 0.03 0.19 -0.04 2.70 2.89 1ypyA1 ALA 61 H -0.00 0.31 0.20 -0.55 8.40 8.35 1ypyA1 ALA 61 HA -0.01 0.08 0.37 -0.75 4.34 4.03 1ypyA1 ALA 61 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1ypyA1 ASP 62 H -0.01 0.14 -0.07 -0.55 8.40 7.91 1ypyA1 ASP 62 HA -0.01 0.08 0.42 -0.75 4.63 4.36 1ypyA1 ASP 62 HB2 -0.01 -0.00 0.06 -0.04 2.71 2.72 1ypyA1 ASP 62 HB3 -0.01 0.07 0.01 -0.04 2.70 2.73 1ypyA1 ALA 63 H -0.00 0.08 -0.29 -0.55 8.40 7.65 1ypyA1 ALA 63 HA -0.00 0.10 0.50 -0.75 4.34 4.18 1ypyA1 ALA 63 HB3 -0.00 0.08 0.13 -0.04 1.41 1.58 1ypyA1 GLN 64 H -0.00 0.32 -0.21 -0.55 8.47 8.03 1ypyA1 GLN 64 HA -0.00 0.09 0.41 -0.75 4.36 4.10 1ypyA1 GLN 64 HB2 -0.01 0.08 0.21 -0.04 2.15 2.39 1ypyA1 GLN 64 HB3 -0.01 -0.07 0.01 -0.04 2.02 1.91 1ypyA1 GLN 64 HG2 -0.00 0.08 0.03 -0.04 2.40 2.46 1ypyA1 GLN 64 HG3 -0.00 0.16 0.03 -0.04 2.39 2.54 1ypyA1 GLN 64 HE21 0.00 0.05 -0.30 -0.04 6.97 6.68 1ypyA1 GLN 64 HE22 -0.00 -0.06 -0.48 -0.04 7.69 7.11 1ypyA1 LEU 65 H -0.01 0.53 -0.09 -0.55 8.37 8.26 1ypyA1 LEU 65 HA -0.01 0.00 0.40 -0.75 4.35 3.99 1ypyA1 LEU 65 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.57 1ypyA1 LEU 65 HB3 -0.02 0.11 0.08 -0.04 1.64 1.77 1ypyA1 LEU 65 HG -0.03 -0.01 -0.16 -0.04 1.64 1.39 1ypyA1 LEU 65 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 1ypyA1 LEU 65 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.69 1ypyA1 ASP 66 H -0.00 0.47 -0.26 -0.55 8.40 8.05 1ypyA1 ASP 66 HA 0.01 0.00 0.44 -0.75 4.63 4.33 1ypyA1 ASP 66 HB2 0.00 0.14 0.16 -0.04 2.71 2.97 1ypyA1 ASP 66 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 1ypyA1 ALA 67 H 0.00 0.49 -0.26 -0.55 8.40 8.09 1ypyA1 ALA 67 HA 0.01 0.03 0.40 -0.75 4.34 4.03 1ypyA1 ALA 67 HB3 0.00 0.03 -0.07 -0.04 1.41 1.33 1ypyA1 VAL 68 H 0.01 0.60 -0.05 -0.55 8.24 8.26 1ypyA1 VAL 68 HA 0.02 0.04 0.44 -0.75 4.13 3.86 1ypyA1 VAL 68 HB 0.02 0.04 0.15 -0.04 2.12 2.29 1ypyA1 VAL 68 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.77 1ypyA1 VAL 68 HG23 -0.02 0.06 0.02 -0.04 0.95 0.98 1ypyA1 LEU 69 H 0.04 0.63 -0.10 -0.55 8.37 8.40 1ypyA1 LEU 69 HA 0.20 0.00 0.37 -0.75 4.35 4.17 1ypyA1 LEU 69 HB2 0.03 0.19 0.19 -0.04 1.64 2.01 1ypyA1 LEU 69 HB3 0.07 -0.03 -0.08 -0.04 1.64 1.56 1ypyA1 LEU 69 HG -0.01 0.00 0.03 -0.04 1.64 1.62 1ypyA1 LEU 69 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 1ypyA1 LEU 69 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.85 1ypyA1 SER 70 H 0.04 0.62 -0.18 -0.55 8.46 8.40 1ypyA1 SER 70 HA 0.05 -0.03 0.42 -0.75 4.49 4.18 1ypyA1 SER 70 HB2 0.03 0.04 0.14 -0.04 3.95 4.12 1ypyA1 SER 70 HB3 0.03 0.12 0.16 -0.04 3.93 4.19 1ypyA1 ALA 71 H 0.04 0.57 -0.26 -0.55 8.40 8.20 1ypyA1 ALA 71 HA 0.03 -0.01 0.33 -0.75 4.34 3.93 1ypyA1 ALA 71 HB3 0.02 0.04 -0.03 -0.04 1.41 1.40 1ypyA1 ALA 72 H 0.07 0.57 -0.16 -0.55 8.40 8.34 1ypyA1 ALA 72 HA 0.02 0.00 0.41 -0.75 4.34 4.02 1ypyA1 ALA 72 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 1ypyA1 THR 73 H 0.10 0.65 -0.10 -0.55 8.28 8.38 1ypyA1 THR 73 HA 0.12 -0.06 0.39 -0.75 4.39 4.08 1ypyA1 THR 73 HB 0.08 0.16 0.20 -0.04 4.32 4.71 1ypyA1 THR 73 HG23 0.08 -0.02 -0.15 -0.04 1.22 1.08 1ypyA1 GLU 74 H 0.06 0.68 -0.07 -0.55 8.60 8.72 1ypyA1 GLU 74 HA 0.04 -0.01 0.38 -0.75 4.29 3.94 1ypyA1 GLU 74 HB2 0.03 0.17 0.15 -0.04 2.09 2.40 1ypyA1 GLU 74 HB3 0.02 -0.02 -0.08 -0.04 1.99 1.87 1ypyA1 GLU 74 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1ypyA1 GLU 74 HG3 0.03 -0.00 0.03 -0.04 2.34 2.36 1ypyA1 THR 75 H 0.04 0.54 -0.20 -0.55 8.28 8.12 1ypyA1 THR 75 HA 0.01 0.01 0.38 -0.75 4.39 4.04 1ypyA1 THR 75 HB 0.04 0.08 0.13 -0.04 4.32 4.52 1ypyA1 THR 75 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.08 1ypyA1 TYR 76 H 0.15 0.63 -0.09 -0.55 8.29 8.43 1ypyA1 TYR 76 HA -0.01 -0.01 0.40 -0.75 4.56 4.18 1ypyA1 TYR 76 HB2 -0.03 0.01 0.08 -0.04 3.06 3.08 1ypyA1 TYR 76 HB3 -0.01 0.08 0.17 -0.04 2.98 3.18 1ypyA1 TYR 76 HD2 -0.01 0.02 -0.05 -0.04 7.15 7.07 1ypyA1 TYR 76 HE2 -0.02 0.02 0.03 -0.04 6.85 6.83 1ypyA1 SER 77 H 0.10 0.64 -0.04 -0.55 8.46 8.62 1ypyA1 SER 77 HA -0.14 -0.03 0.38 -0.75 4.49 3.94 1ypyA1 SER 77 HB2 0.02 0.11 0.11 -0.04 3.95 4.15 1ypyA1 SER 77 HB3 0.00 -0.07 0.05 -0.04 3.93 3.88 1ypyA1 GLY 78 H -0.04 0.35 -0.51 -0.55 8.43 7.69 1ypyA1 GLY 78 HA2 -0.04 -0.00 0.46 -0.51 4.01 3.91 1ypyA1 GLY 78 HA3 -0.03 -0.03 0.30 -0.51 4.01 3.74 1ypyA1 LEU 79 H -0.17 0.50 -0.33 -0.55 8.37 7.83 1ypyA1 LEU 79 HA -0.06 -0.02 0.53 -0.75 4.35 4.04 1ypyA1 LEU 79 HB2 -0.27 0.11 0.06 -0.04 1.64 1.50 1ypyA1 LEU 79 HB3 -0.09 -0.20 0.08 -0.04 1.64 1.39 1ypyA1 LEU 79 HG -0.08 0.30 0.15 -0.04 1.64 1.97 1ypyA1 LEU 79 HD13 -0.00 -0.04 -0.07 -0.04 0.93 0.79 1ypyA1 LEU 79 HD23 -0.02 -0.04 -0.02 -0.04 0.89 0.77 1ypyA1 THR 80 H -0.04 0.01 0.20 -0.55 8.28 7.89 1ypyA1 THR 80 HA -0.05 0.26 0.59 -0.75 4.39 4.44 1ypyA1 THR 80 HB -0.01 0.02 0.18 -0.04 4.32 4.46 1ypyA1 THR 80 HG23 -0.02 0.04 0.09 -0.04 1.22 1.29 1ypyA1 PRO 81 HA -0.04 0.11 0.42 -0.51 4.44 4.42 1ypyA1 PRO 81 HB2 -0.01 -0.01 0.09 -0.04 2.28 2.31 1ypyA1 PRO 81 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1ypyA1 PRO 81 HG2 -0.02 0.06 0.10 -0.04 2.03 2.13 1ypyA1 PRO 81 HG3 -0.03 0.11 0.10 -0.04 2.03 2.16 1ypyA1 PRO 81 HD2 -0.02 0.06 0.24 -0.04 3.68 3.92 1ypyA1 PRO 81 HD3 -0.03 0.25 0.25 -0.04 3.65 4.08 1ypyA1 GLU 82 H 0.01 0.13 -0.18 -0.55 8.60 8.01 1ypyA1 GLU 82 HA 0.04 0.09 0.38 -0.75 4.29 4.05 1ypyA1 GLU 82 HB2 0.03 0.02 0.09 -0.04 2.09 2.20 1ypyA1 GLU 82 HB3 0.05 -0.05 0.06 -0.04 1.99 2.00 1ypyA1 GLU 82 HG2 0.19 0.03 -0.22 -0.04 2.34 2.30 1ypyA1 GLU 82 HG3 0.10 0.02 0.02 -0.04 2.34 2.45 1ypyA1 GLN 83 H 0.04 0.05 -0.23 -0.55 8.47 7.78 1ypyA1 GLN 83 HA 0.15 0.08 0.43 -0.75 4.36 4.26 1ypyA1 GLN 83 HB2 -0.01 0.06 0.15 -0.04 2.15 2.31 1ypyA1 GLN 83 HB3 0.02 0.05 0.01 -0.04 2.02 2.06 1ypyA1 GLN 83 HG2 -0.01 0.02 0.03 -0.04 2.40 2.40 1ypyA1 GLN 83 HG3 0.01 -0.08 0.07 -0.04 2.39 2.35 1ypyA1 GLN 83 HE21 -0.02 0.06 0.04 -0.04 6.97 7.01 1ypyA1 GLN 83 HE22 -0.03 -0.04 0.02 -0.04 7.69 7.60 1ypyA1 LYS 84 H -0.01 0.58 -0.16 -0.55 8.42 8.28 1ypyA1 LYS 84 HA 0.10 0.02 0.38 -0.75 4.32 4.08 1ypyA1 LYS 84 HB2 -0.04 0.08 0.11 -0.04 1.87 1.98 1ypyA1 LYS 84 HB3 0.05 -0.11 0.03 -0.04 1.79 1.72 1ypyA1 LYS 84 HG2 -0.78 -0.01 -0.01 -0.04 1.46 0.62 1ypyA1 LYS 84 HG3 -0.24 0.12 -0.19 -0.04 1.46 1.11 1ypyA1 LYS 84 HD2 -0.16 -0.09 -0.13 -0.04 1.69 1.26 1ypyA1 LYS 84 HD3 -0.28 -0.08 -0.04 -0.04 1.68 1.23 1ypyA1 LYS 84 HE2 -0.81 0.05 -0.08 -0.04 2.99 2.10 1ypyA1 LYS 84 HE3 -0.31 0.33 -0.10 -0.04 2.99 2.88 1ypyA1 ALA 85 H 0.06 0.45 -0.37 -0.55 8.40 7.99 1ypyA1 ALA 85 HA -0.01 -0.08 0.37 -0.75 4.34 3.87 1ypyA1 ALA 85 HB3 -0.09 0.05 0.12 -0.04 1.41 1.45 1ypyA1 TYR 86 H 0.24 0.42 -0.45 -0.55 8.29 7.95 1ypyA1 TYR 86 HA 0.03 0.08 0.58 -0.75 4.56 4.49 1ypyA1 TYR 86 HB2 0.04 0.19 0.10 -0.04 3.06 3.34 1ypyA1 TYR 86 HB3 0.04 -0.03 0.05 -0.04 2.98 2.99 1ypyA1 TYR 86 HD2 0.02 0.10 0.07 -0.04 7.15 7.29 1ypyA1 TYR 86 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 1ypyA1 VAL 87 H 0.17 0.52 -0.16 -0.55 8.24 8.22 1ypyA1 VAL 87 HA 0.18 0.04 0.44 -0.75 4.13 4.04 1ypyA1 VAL 87 HB 0.17 0.14 0.13 -0.04 2.12 2.52 1ypyA1 VAL 87 HG13 0.09 -0.03 -0.11 -0.04 0.97 0.88 1ypyA1 VAL 87 HG23 0.29 0.02 0.04 -0.04 0.95 1.26 1ypyA1 PRO 88 HA -0.03 -0.01 0.34 -0.51 4.44 4.24 1ypyA1 PRO 88 HB2 -0.01 0.06 0.04 -0.04 2.28 2.34 1ypyA1 PRO 88 HB3 -0.03 0.31 0.04 -0.04 2.02 2.30 1ypyA1 PRO 88 HG2 -0.02 -0.05 0.01 -0.04 2.03 1.93 1ypyA1 PRO 88 HG3 -0.08 -0.08 -0.32 -0.04 2.03 1.51 1ypyA1 PRO 88 HD2 0.02 0.36 -0.16 -0.04 3.68 3.86 1ypyA1 PRO 88 HD3 0.05 0.27 0.09 -0.04 3.65 4.03 1ypyA1 ALA 89 H 0.05 0.28 -0.35 -0.55 8.40 7.84 1ypyA1 ALA 89 HA 0.04 0.02 0.43 -0.75 4.34 4.07 1ypyA1 ALA 89 HB3 0.04 0.06 0.07 -0.04 1.41 1.54 1ypyA1 MET 90 H 0.13 0.33 -0.26 -0.55 8.47 8.13 1ypyA1 MET 90 HA 0.04 0.05 0.42 -0.75 4.52 4.28 1ypyA1 MET 90 HB2 0.17 0.14 0.18 -0.04 2.15 2.60 1ypyA1 MET 90 HB3 0.00 -0.03 0.07 -0.04 2.03 2.02 1ypyA1 MET 90 HG2 0.06 -0.03 -0.02 -0.04 2.63 2.60 1ypyA1 MET 90 HG3 0.12 0.21 0.10 -0.04 2.56 2.95 1ypyA1 MET 90 HE3 0.12 -0.02 -0.20 -0.04 2.10 1.96 1ypyA1 PHE 91 H 0.35 0.42 -0.12 -0.55 8.34 8.44 1ypyA1 PHE 91 HA -0.07 -0.01 0.40 -0.75 4.62 4.19 1ypyA1 PHE 91 HB2 -0.04 0.10 0.15 -0.04 3.15 3.31 1ypyA1 PHE 91 HB3 -0.05 0.07 -0.07 -0.04 3.06 2.96 1ypyA1 PHE 91 HD2 -0.06 0.11 -0.08 -0.04 7.28 7.20 1ypyA1 PHE 91 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 1ypyA1 PHE 91 HZ -0.33 -0.01 -0.07 -0.04 7.32 6.86 1ypyA1 THR 92 H 0.11 0.43 -0.08 -0.55 8.28 8.20 1ypyA1 THR 92 HA 0.04 -0.04 0.46 -0.75 4.39 4.10 1ypyA1 THR 92 HB 0.05 0.02 0.13 -0.04 4.32 4.48 1ypyA1 THR 92 HG23 0.03 0.03 0.05 -0.04 1.22 1.29 1ypyA1 ALA 93 H 0.03 0.48 -0.10 -0.55 8.40 8.26 1ypyA1 ALA 93 HA 0.01 0.06 0.44 -0.75 4.34 4.09 1ypyA1 ALA 93 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1ypyA1 ALA 94 H -0.04 0.50 -0.11 -0.55 8.40 8.20 1ypyA1 ALA 94 HA -0.03 0.15 0.84 -0.75 4.34 4.54 1ypyA1 ALA 94 HB3 -0.09 -0.02 -0.04 -0.04 1.41 1.22 1ypyA1 LEU 95 H -0.13 0.37 0.03 -0.55 8.37 8.10 1ypyA1 LEU 95 HA -0.12 0.22 0.95 -0.75 4.35 4.65 1ypyA1 LEU 95 HB2 -0.37 0.02 0.04 -0.04 1.64 1.30 1ypyA1 LEU 95 HB3 -0.74 -0.03 0.10 -0.04 1.64 0.92 1ypyA1 LEU 95 HG -0.35 -0.05 -0.20 -0.04 1.64 1.00 1ypyA1 LEU 95 HD13 -0.66 -0.02 -0.05 -0.04 0.93 0.15 1ypyA1 LEU 95 HD23 -0.19 0.05 -0.09 -0.04 0.89 0.62 1ypyA1 ASN 96 H -0.03 0.24 -0.14 -0.55 8.53 8.05 1ypyA1 ASN 96 HA 0.01 0.17 0.37 -0.75 4.76 4.56 1ypyA1 ASN 96 HB2 0.01 0.00 -0.09 -0.04 2.88 2.76 1ypyA1 ASN 96 HB3 0.02 0.15 0.01 -0.04 2.79 2.94 1ypyA1 ASN 96 HD21 0.03 -0.06 0.05 -0.04 7.03 7.00 1ypyA1 ASN 96 HD22 0.04 0.02 0.06 -0.04 7.74 7.82 1ypyA1 ILE 97 H 0.02 0.45 -0.21 -0.55 8.25 7.97 1ypyA1 ILE 97 HA 0.06 0.13 0.73 -0.75 4.18 4.34 1ypyA1 ILE 97 HB 0.20 -0.05 -0.10 -0.04 1.89 1.90 1ypyA1 ILE 97 HG12 0.08 0.01 -0.10 -0.04 1.49 1.45 1ypyA1 ILE 97 HG13 -0.08 0.25 -0.50 -0.04 1.21 0.83 1ypyA1 ILE 97 HG23 0.14 -0.02 -0.25 -0.04 0.93 0.76 1ypyA1 ILE 97 HD13 -0.23 -0.02 -0.07 -0.04 0.88 0.52 1ypyA1 GLN 98 H 0.04 0.21 0.02 -0.55 8.47 8.20 1ypyA1 GLN 98 HA 0.03 0.13 0.82 -0.75 4.36 4.58 1ypyA1 GLN 98 HB2 0.02 -0.01 0.13 -0.04 2.15 2.25 1ypyA1 GLN 98 HB3 0.01 0.01 -0.00 -0.04 2.02 1.99 1ypyA1 GLN 98 HG2 0.01 0.00 -0.05 -0.04 2.40 2.33 1ypyA1 GLN 98 HG3 0.02 0.03 -0.09 -0.04 2.39 2.31 1ypyA1 GLN 98 HE21 0.02 0.13 -0.38 -0.04 6.97 6.71 1ypyA1 GLN 98 HE22 0.02 0.01 -0.25 -0.04 7.69 7.43 1ypyA1 THR 99 H -0.02 0.28 0.12 -0.55 8.28 8.11 1ypyA1 THR 99 HA -0.06 0.16 0.73 -0.75 4.39 4.47 1ypyA1 THR 99 HB -0.15 0.05 -0.33 -0.04 4.32 3.85 1ypyA1 THR 99 HG23 -0.40 0.02 -0.22 -0.04 1.22 0.58 1ypyA1 SER 100 H -0.09 0.12 0.13 -0.55 8.46 8.07 1ypyA1 SER 100 HA -0.04 0.28 0.84 -0.75 4.49 4.81 1ypyA1 SER 100 HB2 -0.02 0.05 0.13 -0.04 3.95 4.07 1ypyA1 SER 100 HB3 -0.03 0.10 -0.07 -0.04 3.93 3.89 1ypyA1 VAL 101 H -0.01 0.24 0.14 -0.55 8.24 8.06 1ypyA1 VAL 101 HA 0.06 0.12 0.32 -0.75 4.13 3.88 1ypyA1 VAL 101 HB 0.08 0.06 0.00 -0.04 2.12 2.22 1ypyA1 VAL 101 HG13 0.04 0.07 -0.09 -0.04 0.97 0.94 1ypyA1 VAL 101 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 1ypyA1 ASN 102 H 0.00 0.06 -0.26 -0.55 8.53 7.78 1ypyA1 ASN 102 HA 0.05 0.20 0.53 -0.75 4.76 4.78 1ypyA1 ASN 102 HB2 -0.00 -0.02 0.01 -0.04 2.88 2.82 1ypyA1 ASN 102 HB3 0.01 0.05 0.08 -0.04 2.79 2.89 1ypyA1 ASN 102 HD21 0.00 0.05 0.00 -0.04 7.03 7.04 1ypyA1 ASN 102 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.68 1ypyA1 THR 103 H -0.05 0.34 -0.26 -0.55 8.28 7.75 1ypyA1 THR 103 HA -0.03 0.24 1.00 -0.75 4.39 4.84 1ypyA1 THR 103 HB -0.04 -0.01 0.15 -0.04 4.32 4.37 1ypyA1 THR 103 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.04 1ypyA1 VAL 104 H -0.16 0.33 -0.13 -0.55 8.24 7.73 1ypyA1 VAL 104 HA -0.53 0.04 0.29 -0.75 4.13 3.17 1ypyA1 VAL 104 HB -0.76 0.08 0.08 -0.04 2.12 1.48 1ypyA1 VAL 104 HG13 -1.01 0.01 -0.22 -0.04 0.97 -0.29 1ypyA1 VAL 104 HG23 -0.45 0.05 -0.10 -0.04 0.95 0.41 1ypyA1 VAL 105 H -0.14 0.18 -0.22 -0.55 8.24 7.51 1ypyA1 VAL 105 HA -0.01 0.09 0.36 -0.75 4.13 3.81 1ypyA1 VAL 105 HB 0.03 -0.01 0.06 -0.04 2.12 2.16 1ypyA1 VAL 105 HG13 0.07 0.01 -0.14 -0.04 0.97 0.87 1ypyA1 VAL 105 HG23 0.10 0.03 0.02 -0.04 0.95 1.06 1ypyA1 ARG 106 H -0.01 0.12 -0.16 -0.55 8.46 7.86 1ypyA1 ARG 106 HA 0.03 0.05 0.39 -0.75 4.34 4.06 1ypyA1 ARG 106 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 1ypyA1 ARG 106 HB3 -0.01 0.06 0.11 -0.04 1.80 1.92 1ypyA1 ARG 106 HG2 0.01 -0.02 -0.16 -0.04 1.67 1.46 1ypyA1 ARG 106 HG3 0.01 0.00 0.02 -0.04 1.67 1.66 1ypyA1 ARG 106 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 1ypyA1 ARG 106 HD3 0.00 0.01 0.01 -0.04 3.22 3.19 1ypyA1 ASP 107 H -0.03 0.63 -0.16 -0.55 8.40 8.29 1ypyA1 ASP 107 HA 0.05 0.03 0.42 -0.75 4.63 4.37 1ypyA1 ASP 107 HB2 -0.10 0.06 0.02 -0.04 2.71 2.64 1ypyA1 ASP 107 HB3 0.05 -0.02 -0.05 -0.04 2.70 2.64 1ypyA1 PHE 108 H 0.18 0.57 -0.19 -0.55 8.34 8.35 1ypyA1 PHE 108 HA 0.28 0.05 0.48 -0.75 4.62 4.67 1ypyA1 PHE 108 HB2 0.28 0.05 0.08 -0.04 3.15 3.52 1ypyA1 PHE 108 HB3 0.08 0.06 0.12 -0.04 3.06 3.28 1ypyA1 PHE 108 HD2 0.08 0.02 -0.06 -0.04 7.28 7.28 1ypyA1 PHE 108 HE2 -0.01 0.00 -0.08 -0.04 7.38 7.24 1ypyA1 PHE 108 HZ 0.01 0.05 -0.04 -0.04 7.32 7.30 1ypyA1 GLU 109 H 0.13 0.59 -0.07 -0.55 8.60 8.70 1ypyA1 GLU 109 HA -0.09 -0.01 0.38 -0.75 4.29 3.82 1ypyA1 GLU 109 HB2 0.03 0.12 0.15 -0.04 2.09 2.35 1ypyA1 GLU 109 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 1ypyA1 GLU 109 HG2 0.07 -0.06 0.02 -0.04 2.34 2.33 1ypyA1 GLU 109 HG3 0.11 0.40 0.12 -0.04 2.34 2.93 1ypyA1 ASN 110 H 0.03 0.52 -0.18 -0.55 8.53 8.36 1ypyA1 ASN 110 HA -0.02 0.00 0.41 -0.75 4.76 4.40 1ypyA1 ASN 110 HB2 0.05 0.09 0.11 -0.04 2.88 3.09 1ypyA1 ASN 110 HB3 0.02 -0.03 0.01 -0.04 2.79 2.75 1ypyA1 ASN 110 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.89 1ypyA1 ASN 110 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.66 1ypyA1 TYR 111 H 0.11 0.48 -0.22 -0.55 8.29 8.11 1ypyA1 TYR 111 HA -0.04 0.04 0.40 -0.75 4.56 4.21 1ypyA1 TYR 111 HB2 0.04 0.06 0.12 -0.04 3.06 3.24 1ypyA1 TYR 111 HB3 -0.10 0.08 0.19 -0.04 2.98 3.11 1ypyA1 TYR 111 HD2 -0.09 0.00 -0.07 -0.04 7.15 6.95 1ypyA1 TYR 111 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.79 1ypyA1 VAL 112 H -0.21 0.64 -0.12 -0.55 8.24 8.00 1ypyA1 VAL 112 HA -0.30 -0.01 0.40 -0.75 4.13 3.46 1ypyA1 VAL 112 HB -0.27 0.14 0.13 -0.04 2.12 2.08 1ypyA1 VAL 112 HG13 -0.15 -0.03 -0.10 -0.04 0.97 0.65 1ypyA1 VAL 112 HG23 -0.74 0.05 0.03 -0.04 0.95 0.25 1ypyA1 LYS 113 H -0.13 0.55 -0.19 -0.55 8.42 8.10 1ypyA1 LYS 113 HA -0.09 -0.00 0.43 -0.75 4.32 3.90 1ypyA1 LYS 113 HB2 -0.06 0.09 0.13 -0.04 1.87 1.98 1ypyA1 LYS 113 HB3 -0.05 -0.03 0.04 -0.04 1.79 1.70 1ypyA1 LYS 113 HG2 -0.04 -0.05 -0.01 -0.04 1.46 1.32 1ypyA1 LYS 113 HG3 -0.06 -0.08 -0.05 -0.04 1.46 1.23 1ypyA1 LYS 113 HD2 -0.08 -0.14 0.08 -0.04 1.69 1.51 1ypyA1 LYS 113 HD3 -0.06 0.56 0.02 -0.04 1.68 2.16 1ypyA1 LYS 113 HE2 -0.02 -0.05 -0.13 -0.04 2.99 2.75 1ypyA1 LYS 113 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.85 1ypyA1 GLN 114 H -0.14 0.53 -0.21 -0.55 8.47 8.11 1ypyA1 GLN 114 HA -0.08 0.10 0.64 -0.75 4.36 4.26 1ypyA1 GLN 114 HB2 -0.11 0.14 0.15 -0.04 2.15 2.30 1ypyA1 GLN 114 HB3 -0.09 -0.05 0.01 -0.04 2.02 1.85 1ypyA1 GLN 114 HG2 -0.03 -0.06 0.03 -0.04 2.40 2.30 1ypyA1 GLN 114 HG3 -0.05 -0.05 -0.02 -0.04 2.39 2.24 1ypyA1 GLN 114 HE21 0.03 -0.08 -0.12 -0.04 6.97 6.75 1ypyA1 GLN 114 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 1ypyA1 THR 115 H -0.32 0.42 -0.15 -0.55 8.28 7.69 1ypyA1 THR 115 HA -0.20 0.14 0.77 -0.75 4.39 4.35 1ypyA1 THR 115 HB -0.59 -0.02 0.07 -0.04 4.32 3.73 1ypyA1 THR 115 HG23 -0.21 -0.02 -0.08 -0.04 1.22 0.87 1ypyA1 CYS 116 H -0.20 0.67 0.11 -0.55 8.50 8.53 1ypyA1 CYS 116 HA -0.09 0.09 0.58 -0.75 4.58 4.40 1ypyA1 CYS 116 HB2 -0.11 0.20 0.07 -0.04 2.97 3.10 1ypyA1 CYS 116 HB3 -0.06 -0.08 0.17 -0.04 2.97 2.95 1ypyA1 ASN 117 H -0.10 0.31 -0.67 -0.55 8.53 7.52 1ypyA1 ASN 117 HA -0.05 -0.02 0.67 -0.75 4.76 4.62 1ypyA1 ASN 117 HB2 -0.06 0.40 0.22 -0.04 2.88 3.40 1ypyA1 ASN 117 HB3 -0.04 -0.07 0.16 -0.04 2.79 2.79 1ypyA1 ASN 117 HD21 -0.03 -0.08 -0.06 -0.04 7.03 6.81 1ypyA1 ASN 117 HD22 -0.03 -0.04 0.05 -0.04 7.74 7.67 1ypyA1 SER 118 H -0.05 0.25 -0.44 -0.55 8.46 7.67 1ypyA1 SER 118 HA -0.04 0.03 0.48 -0.75 4.49 4.21 1ypyA1 SER 118 HB2 -0.07 0.27 -0.09 -0.04 3.95 4.01 1ypyA1 SER 118 HB3 -0.05 -0.15 0.03 -0.04 3.93 3.73 1ypyA1 SER 119 H -0.03 0.28 0.10 -0.55 8.46 8.27 1ypyA1 SER 119 HA -0.02 -0.09 0.35 -0.75 4.49 3.98 1ypyA1 SER 119 HB2 -0.02 0.08 0.11 -0.04 3.95 4.08 1ypyA1 SER 119 HB3 -0.02 0.05 0.10 -0.04 3.93 4.02 1ypyA1 ALA 120 H -0.03 0.17 -0.36 -0.55 8.40 7.63 1ypyA1 ALA 120 HA -0.02 0.09 0.50 -0.75 4.34 4.15 1ypyA1 ALA 120 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1ypyA1 VAL 121 H -0.02 -0.17 -0.79 -0.55 8.24 6.71 1ypyA1 VAL 121 HA -0.02 0.20 0.94 -0.75 4.13 4.49 1ypyA1 VAL 121 HB -0.04 0.10 0.11 -0.04 2.12 2.26 1ypyA1 VAL 121 HG13 -0.02 -0.05 -0.22 -0.04 0.97 0.63 1ypyA1 VAL 121 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.79 1ypyA1 VAL 122 H -0.02 0.13 0.04 -0.55 8.24 7.84 1ypyA1 VAL 122 HA -0.01 0.08 0.33 -0.75 4.13 3.77 1ypyA1 VAL 122 HB -0.01 0.01 0.12 -0.04 2.12 2.19 1ypyA1 VAL 122 HG13 -0.02 -0.01 -0.01 -0.04 0.97 0.88 1ypyA1 VAL 122 HG23 -0.02 -0.00 -0.11 -0.04 0.95 0.78 1ypyA1 ASP 123 H -0.01 0.18 -0.27 -0.55 8.40 7.74 1ypyA1 ASP 123 HA -0.01 0.08 0.41 -0.75 4.63 4.36 1ypyA1 ASP 123 HB2 -0.01 0.33 0.11 -0.04 2.71 3.09 1ypyA1 ASP 123 HB3 -0.01 -0.03 0.06 -0.04 2.70 2.68 1ypyA1 ASN 124 H -0.01 0.21 -0.47 -0.55 8.53 7.71 1ypyA1 ASN 124 HA -0.01 -0.02 0.44 -0.75 4.76 4.42 1ypyA1 ASN 124 HB2 -0.01 0.07 0.07 -0.04 2.88 2.97 1ypyA1 ASN 124 HB3 -0.01 0.06 0.16 -0.04 2.79 2.96 1ypyA1 ASN 124 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.96 1ypyA1 ASN 124 HD22 -0.01 0.06 0.05 -0.04 7.74 7.80 1ypyA1 LYS 125 H -0.01 0.16 0.27 -0.55 8.42 8.29 1ypyA1 LYS 125 HA -0.01 0.17 0.53 -0.75 4.32 4.27 1ypyA1 LYS 125 HB2 -0.01 0.10 0.10 -0.04 1.87 2.02 1ypyA1 LYS 125 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.78 1ypyA1 LYS 125 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 1ypyA1 LYS 125 HG3 -0.00 -0.03 0.13 -0.04 1.46 1.51 1ypyA1 LYS 125 HD2 -0.00 0.06 0.07 -0.04 1.69 1.77 1ypyA1 LYS 125 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 1ypyA1 LYS 125 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 1ypyA1 LYS 125 HE3 -0.00 -0.01 0.05 -0.04 2.99 2.99 1ypyA1 LEU 126 H -0.01 -0.02 -0.32 -0.55 8.37 7.47 1ypyA1 LEU 126 HA -0.01 0.03 0.44 -0.75 4.35 4.06 1ypyA1 LEU 126 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.63 1ypyA1 LEU 126 HB3 -0.01 0.06 -0.06 -0.04 1.64 1.59 1ypyA1 LEU 126 HG -0.01 0.02 0.05 -0.04 1.64 1.67 1ypyA1 LEU 126 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.89 1ypyA1 LEU 126 HD23 -0.01 0.03 0.04 -0.04 0.89 0.91 1ypyA1 LYS 127 H -0.01 0.15 0.20 -0.55 8.42 8.22 1ypyA1 LYS 127 HA -0.01 0.14 0.52 -0.75 4.32 4.21 1ypyA1 LYS 127 HB2 -0.00 -0.06 0.13 -0.04 1.87 1.89 1ypyA1 LYS 127 HB3 -0.00 0.04 0.25 -0.04 1.79 2.04 1ypyA1 LYS 127 HG2 -0.00 -0.03 0.11 -0.04 1.46 1.50 1ypyA1 LYS 127 HG3 -0.00 0.02 0.12 -0.04 1.46 1.55 1ypyA1 LYS 127 HD2 -0.00 0.21 -0.02 -0.04 1.69 1.84 1ypyA1 LYS 127 HD3 -0.00 -0.06 -0.34 -0.04 1.68 1.24 1ypyA1 LYS 127 HE2 -0.00 0.13 0.04 -0.04 2.99 3.12 1ypyA1 LYS 127 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.93 1ypyA1 ILE 128 H -0.01 0.03 -0.64 -0.55 8.25 7.07 1ypyA1 ILE 128 HA -0.02 0.43 0.87 -0.75 4.18 4.70 1ypyA1 ILE 128 HB -0.01 -0.07 0.03 -0.04 1.89 1.81 1ypyA1 ILE 128 HG12 -0.01 0.08 -0.11 -0.04 1.49 1.41 1ypyA1 ILE 128 HG13 -0.01 -0.09 -0.68 -0.04 1.21 0.39 1ypyA1 ILE 128 HG23 -0.01 -0.00 -0.26 -0.04 0.93 0.62 1ypyA1 ILE 128 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 1ypyA1 GLN 129 H -0.05 0.53 0.15 -0.55 8.47 8.56 1ypyA1 GLN 129 HA -0.04 0.17 0.87 -0.75 4.36 4.60 1ypyA1 GLN 129 HB2 -0.09 -0.05 -0.06 -0.04 2.15 1.91 1ypyA1 GLN 129 HB3 -0.07 0.08 -0.07 -0.04 2.02 1.92 1ypyA1 GLN 129 HG2 -0.02 0.05 -0.13 -0.04 2.40 2.26 1ypyA1 GLN 129 HG3 -0.02 0.01 -0.19 -0.04 2.39 2.15 1ypyA1 GLN 129 HE21 0.01 -0.05 0.00 -0.04 6.97 6.89 1ypyA1 GLN 129 HE22 -0.01 0.07 -0.04 -0.04 7.69 7.67 1ypyA1 ASN 130 H -0.06 0.22 0.19 -0.55 8.53 8.34 1ypyA1 ASN 130 HA -0.08 0.16 0.90 -0.75 4.76 4.99 1ypyA1 ASN 130 HB2 -0.05 0.01 0.12 -0.04 2.88 2.93 1ypyA1 ASN 130 HB3 -0.06 0.07 0.00 -0.04 2.79 2.76 1ypyA1 ASN 130 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 1ypyA1 ASN 130 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 1ypyA1 VAL 131 H -0.13 0.80 0.30 -0.55 8.24 8.66 1ypyA1 VAL 131 HA -0.11 0.16 0.92 -0.75 4.13 4.34 1ypyA1 VAL 131 HB -0.30 -0.03 0.16 -0.04 2.12 1.91 1ypyA1 VAL 131 HG13 -0.02 0.00 -0.19 -0.04 0.97 0.71 1ypyA1 VAL 131 HG23 -0.76 -0.00 -0.21 -0.04 0.95 -0.06 1ypyA1 ILE 132 H -0.10 0.24 0.07 -0.55 8.25 7.91 1ypyA1 ILE 132 HA -0.34 0.33 1.09 -0.75 4.18 4.51 1ypyA1 ILE 132 HB -0.15 -0.01 0.07 -0.04 1.89 1.76 1ypyA1 ILE 132 HG12 -1.23 0.03 -0.17 -0.04 1.49 0.07 1ypyA1 ILE 132 HG13 -0.35 -0.10 -0.45 -0.04 1.21 0.27 1ypyA1 ILE 132 HG23 -0.18 -0.00 -0.25 -0.04 0.93 0.46 1ypyA1 ILE 132 HD13 -0.09 0.00 -0.10 -0.04 0.88 0.65 1ypyA1 ILE 133 H -0.07 0.63 0.32 -0.55 8.25 8.58 1ypyA1 ILE 133 HA 0.01 0.19 0.87 -0.75 4.18 4.50 1ypyA1 ILE 133 HB 0.03 -0.03 -0.08 -0.04 1.89 1.76 1ypyA1 ILE 133 HG12 0.15 -0.01 -0.30 -0.04 1.49 1.29 1ypyA1 ILE 133 HG13 0.18 0.03 -0.20 -0.04 1.21 1.17 1ypyA1 ILE 133 HG23 0.03 -0.02 -0.01 -0.04 0.93 0.90 1ypyA1 ILE 133 HD13 0.09 0.04 -0.23 -0.04 0.88 0.73 1ypyA1 ASP 134 H 0.01 0.20 0.16 -0.55 8.40 8.22 1ypyA1 ASP 134 HA 0.01 0.04 0.57 -0.75 4.63 4.50 1ypyA1 ASP 134 HB2 0.00 0.02 0.06 -0.04 2.71 2.75 1ypyA1 ASP 134 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 1ypyA1 GLU 135 H 0.00 0.18 0.05 -0.55 8.60 8.29 1ypyA1 GLU 135 HA -0.04 0.22 0.76 -0.75 4.29 4.47 1ypyA1 GLU 135 HB2 0.00 -0.01 -0.05 -0.04 2.09 1.99 1ypyA1 GLU 135 HB3 -0.03 0.07 0.08 -0.04 1.99 2.08 1ypyA1 GLU 135 HG2 -0.04 0.12 -0.11 -0.04 2.34 2.27 1ypyA1 GLU 135 HG3 -0.01 -0.19 -0.50 -0.04 2.34 1.59 1ypyA1 CYS 136 H -0.03 0.58 0.29 -0.55 8.50 8.79 1ypyA1 CYS 136 HA 0.05 0.19 0.61 -0.75 4.58 4.67 1ypyA1 CYS 136 HB2 0.01 0.03 -0.36 -0.04 2.97 2.61 1ypyA1 CYS 136 HB3 -0.01 -0.11 -0.12 -0.04 2.97 2.69 1ypyA1 TYR 137 H 0.13 0.22 0.08 -0.55 8.29 8.17 1ypyA1 TYR 137 HA 0.06 0.32 0.90 -0.75 4.56 5.09 1ypyA1 TYR 137 HB2 0.05 0.00 -0.13 -0.04 3.06 2.94 1ypyA1 TYR 137 HB3 0.02 0.02 -0.25 -0.04 2.98 2.74 1ypyA1 TYR 137 HD2 0.04 0.03 -0.06 -0.04 7.15 7.13 1ypyA1 TYR 137 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.73 1ypyA1 GLY 138 H -0.78 0.73 0.38 -0.55 8.43 8.21 1ypyA1 GLY 138 HA2 -0.45 0.06 0.56 -0.51 4.01 3.67 1ypyA1 GLY 138 HA3 -0.27 0.12 0.47 -0.51 4.01 3.82 1ypyA1 ALA 139 H -0.25 0.19 0.09 -0.55 8.40 7.88 1ypyA1 ALA 139 HA -0.15 0.15 0.55 -0.75 4.34 4.13 1ypyA1 ALA 139 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 1ypyA1 PRO 140 HA -0.06 0.10 0.35 -0.51 4.44 4.32 1ypyA1 PRO 140 HB2 -0.03 0.04 -0.02 -0.04 2.28 2.24 1ypyA1 PRO 140 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 1ypyA1 PRO 140 HG2 -0.02 -0.06 0.09 -0.04 2.03 2.00 1ypyA1 PRO 140 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1ypyA1 PRO 140 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 1ypyA1 PRO 140 HD3 -0.04 0.20 0.22 -0.04 3.65 3.99 1ypyA1 GLY 141 H -0.03 0.06 -0.24 -0.55 8.43 7.67 1ypyA1 GLY 141 HA2 -0.02 0.11 0.46 -0.51 4.01 4.05 1ypyA1 GLY 141 HA3 -0.02 -0.03 0.24 -0.51 4.01 3.70 1ypyA1 SER 142 H -0.05 0.20 -0.58 -0.55 8.46 7.49 1ypyA1 SER 142 HA -0.03 0.16 0.61 -0.75 4.49 4.48 1ypyA1 SER 142 HB2 -0.02 0.00 0.09 -0.04 3.95 3.99 1ypyA1 SER 142 HB3 -0.02 0.03 -0.12 -0.04 3.93 3.78 1ypyA1 PRO 143 HA -0.11 0.04 0.41 -0.51 4.44 4.27 1ypyA1 PRO 143 HB2 -0.05 -0.03 -0.23 -0.04 2.28 1.94 1ypyA1 PRO 143 HB3 -0.06 -0.01 -0.08 -0.04 2.02 1.83 1ypyA1 PRO 143 HG2 -0.03 -0.04 -0.09 -0.04 2.03 1.83 1ypyA1 PRO 143 HG3 -0.03 0.01 -0.07 -0.04 2.03 1.91 1ypyA1 PRO 143 HD2 -0.03 0.08 -0.12 -0.04 3.68 3.56 1ypyA1 PRO 143 HD3 -0.04 0.36 -0.18 -0.04 3.65 3.75 1ypyA1 THR 144 H -0.09 0.51 0.32 -0.55 8.28 8.48 1ypyA1 THR 144 HA -0.02 0.05 0.56 -0.75 4.39 4.23 1ypyA1 THR 144 HB -0.03 -0.11 0.08 -0.04 4.32 4.23 1ypyA1 THR 144 HG23 0.01 -0.02 -0.17 -0.04 1.22 1.00 1ypyA1 ASN 145 H -0.00 0.16 0.17 -0.55 8.53 8.32 1ypyA1 ASN 145 HA 0.01 0.23 0.84 -0.75 4.76 5.08 1ypyA1 ASN 145 HB2 0.01 -0.04 0.15 -0.04 2.88 2.95 1ypyA1 ASN 145 HB3 0.02 -0.02 -0.06 -0.04 2.79 2.69 1ypyA1 ASN 145 HD21 -0.01 -0.01 -0.14 -0.04 7.03 6.84 1ypyA1 ASN 145 HD22 0.00 0.04 -0.09 -0.04 7.74 7.66 1ypyA1 LEU 146 H 0.04 0.75 0.25 -0.55 8.37 8.86 1ypyA1 LEU 146 HA 0.07 0.14 0.91 -0.75 4.35 4.72 1ypyA1 LEU 146 HB2 0.10 -0.01 -0.04 -0.04 1.64 1.65 1ypyA1 LEU 146 HB3 0.18 -0.01 -0.13 -0.04 1.64 1.63 1ypyA1 LEU 146 HG 0.03 -0.00 -0.49 -0.04 1.64 1.14 1ypyA1 LEU 146 HD13 0.06 -0.01 -0.17 -0.04 0.93 0.77 1ypyA1 LEU 146 HD23 0.05 0.06 -0.17 -0.04 0.89 0.78 1ypyA1 GLU 147 H 0.08 0.22 0.08 -0.55 8.60 8.44 1ypyA1 GLU 147 HA 0.19 0.24 0.91 -0.75 4.29 4.87 1ypyA1 GLU 147 HB2 0.07 0.02 -0.18 -0.04 2.09 1.96 1ypyA1 GLU 147 HB3 0.05 -0.00 0.03 -0.04 1.99 2.02 1ypyA1 GLU 147 HG2 0.05 -0.04 -0.57 -0.04 2.34 1.74 1ypyA1 GLU 147 HG3 0.08 -0.02 -0.34 -0.04 2.34 2.02 1ypyA1 PHE 148 H 0.26 0.72 0.30 -0.55 8.34 9.06 1ypyA1 PHE 148 HA -0.12 0.11 0.67 -0.75 4.62 4.52 1ypyA1 PHE 148 HB2 -0.98 0.04 0.01 -0.04 3.15 2.19 1ypyA1 PHE 148 HB3 -0.39 -0.04 0.17 -0.04 3.06 2.76 1ypyA1 PHE 148 HD2 -0.38 -0.04 -0.36 -0.04 7.28 6.46 1ypyA1 PHE 148 HE2 -0.14 -0.06 -0.17 -0.04 7.38 6.97 1ypyA1 PHE 148 HZ -0.11 0.02 -0.07 -0.04 7.32 7.12 1ypyA1 ILE 149 H -0.35 0.21 0.07 -0.55 8.25 7.63 1ypyA1 ILE 149 HA 0.00 0.23 0.74 -0.75 4.18 4.40 1ypyA1 ILE 149 HB -0.15 -0.05 0.11 -0.04 1.89 1.76 1ypyA1 ILE 149 HG12 -0.02 0.03 -0.11 -0.04 1.49 1.35 1ypyA1 ILE 149 HG13 -0.06 0.01 -0.16 -0.04 1.21 0.97 1ypyA1 ILE 149 HG23 -0.04 0.00 -0.27 -0.04 0.93 0.59 1ypyA1 ILE 149 HD13 -0.04 -0.00 -0.00 -0.04 0.88 0.80 1ypyA1 ASN 150 H 0.09 0.55 0.18 -0.55 8.53 8.81 1ypyA1 ASN 150 HA 0.21 0.01 0.54 -0.75 4.76 4.77 1ypyA1 ASN 150 HB2 0.14 0.04 -0.03 -0.04 2.88 2.99 1ypyA1 ASN 150 HB3 0.07 0.01 0.09 -0.04 2.79 2.92 1ypyA1 ASN 150 HD21 0.02 0.54 0.14 -0.04 7.03 7.70 1ypyA1 ASN 150 HD22 0.03 -0.03 0.02 -0.04 7.74 7.72 1ypyA1 THR 151 H 0.04 0.14 0.12 -0.55 8.28 8.03 1ypyA1 THR 151 HA 0.00 0.36 0.44 -0.75 4.39 4.44 1ypyA1 THR 151 HB -0.00 0.03 0.07 -0.04 4.32 4.37 1ypyA1 THR 151 HG23 -0.03 0.06 -0.10 -0.04 1.22 1.11 1ypyA1 GLY 152 H 0.04 0.07 -0.16 -0.55 8.43 7.84 1ypyA1 GLY 152 HA2 0.02 0.22 0.37 -0.51 4.01 4.11 1ypyA1 GLY 152 HA3 0.01 0.19 0.76 -0.51 4.01 4.46 1ypyA1 SER 153 H 0.02 0.03 -0.22 -0.55 8.46 7.74 1ypyA1 SER 153 HA 0.00 0.34 0.96 -0.75 4.49 5.03 1ypyA1 SER 153 HB2 -0.00 0.03 0.14 -0.04 3.95 4.08 1ypyA1 SER 153 HB3 0.00 0.19 -0.10 -0.04 3.93 3.98 1ypyA1 SER 154 H -0.00 0.31 0.16 -0.55 8.46 8.38 1ypyA1 SER 154 HA 0.01 0.09 0.42 -0.75 4.49 4.26 1ypyA1 SER 154 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 1ypyA1 SER 154 HB3 -0.01 0.10 0.06 -0.04 3.93 4.04 1ypyA1 LYS 155 H -0.01 0.07 -0.08 -0.55 8.42 7.85 1ypyA1 LYS 155 HA -0.02 0.22 0.44 -0.75 4.32 4.20 1ypyA1 LYS 155 HB2 -0.02 0.03 0.11 -0.04 1.87 1.95 1ypyA1 LYS 155 HB3 -0.01 -0.15 0.07 -0.04 1.79 1.66 1ypyA1 LYS 155 HG2 -0.03 -0.06 -0.25 -0.04 1.46 1.08 1ypyA1 LYS 155 HG3 -0.04 0.41 0.07 -0.04 1.46 1.85 1ypyA1 LYS 155 HD2 -0.02 -0.14 -0.25 -0.04 1.69 1.24 1ypyA1 LYS 155 HD3 -0.03 0.03 -0.10 -0.04 1.68 1.54 1ypyA1 LYS 155 HE2 -0.03 0.14 0.08 -0.04 2.99 3.14 1ypyA1 LYS 155 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.89 1ypyA1 GLY 156 H -0.00 0.02 -0.22 -0.55 8.43 7.68 1ypyA1 GLY 156 HA2 -0.01 0.10 0.39 -0.51 4.01 3.97 1ypyA1 GLY 156 HA3 -0.01 0.03 0.24 -0.51 4.01 3.76 1ypyA1 ASN 157 H 0.02 0.50 -0.18 -0.55 8.53 8.32 1ypyA1 ASN 157 HA 0.01 0.04 0.49 -0.75 4.76 4.55 1ypyA1 ASN 157 HB2 0.07 0.15 0.08 -0.04 2.88 3.15 1ypyA1 ASN 157 HB3 0.23 0.01 -0.03 -0.04 2.79 2.96 1ypyA1 ASN 157 HD21 0.09 -0.10 -0.14 -0.04 7.03 6.84 1ypyA1 ASN 157 HD22 0.07 0.09 -0.18 -0.04 7.74 7.67 1ypyA1 CYS 158 H 0.01 0.39 -0.40 -0.55 8.50 7.95 1ypyA1 CYS 158 HA 0.04 0.04 0.43 -0.75 4.58 4.34 1ypyA1 CYS 158 HB2 -0.01 0.06 0.12 -0.04 2.97 3.10 1ypyA1 CYS 158 HB3 -0.02 0.22 0.22 -0.04 2.97 3.35 1ypyA1 ALA 159 H -0.01 0.32 -0.23 -0.55 8.40 7.93 1ypyA1 ALA 159 HA 0.03 0.06 0.44 -0.75 4.34 4.12 1ypyA1 ALA 159 HB3 0.00 0.04 0.09 -0.04 1.41 1.51 1ypyA1 ILE 160 H -0.05 0.35 -0.10 -0.55 8.25 7.89 1ypyA1 ILE 160 HA -0.15 0.04 0.43 -0.75 4.18 3.75 1ypyA1 ILE 160 HB -0.36 0.03 0.18 -0.04 1.89 1.69 1ypyA1 ILE 160 HG12 -0.12 0.20 0.09 -0.04 1.49 1.62 1ypyA1 ILE 160 HG13 -0.24 0.15 0.06 -0.04 1.21 1.15 1ypyA1 ILE 160 HG23 -1.14 0.02 -0.08 -0.04 0.93 -0.32 1ypyA1 ILE 160 HD13 -0.14 -0.03 0.00 -0.04 0.88 0.67 1ypyA1 LYS 161 H 0.02 0.77 -0.15 -0.55 8.42 8.51 1ypyA1 LYS 161 HA 0.17 -0.02 0.36 -0.75 4.32 4.08 1ypyA1 LYS 161 HB2 0.23 0.02 0.08 -0.04 1.87 2.16 1ypyA1 LYS 161 HB3 0.10 0.12 0.12 -0.04 1.79 2.09 1ypyA1 LYS 161 HG2 0.09 0.01 -0.18 -0.04 1.46 1.33 1ypyA1 LYS 161 HG3 0.14 -0.07 -0.02 -0.04 1.46 1.47 1ypyA1 LYS 161 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.65 1ypyA1 LYS 161 HD3 0.06 0.04 -0.02 -0.04 1.68 1.71 1ypyA1 LYS 161 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 1ypyA1 LYS 161 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 1ypyA1 ALA 162 H 0.08 0.49 -0.23 -0.55 8.40 8.20 1ypyA1 ALA 162 HA 0.08 0.05 0.39 -0.75 4.34 4.11 1ypyA1 ALA 162 HB3 0.25 0.05 0.09 -0.04 1.41 1.75 1ypyA1 LEU 163 H 0.07 0.52 -0.22 -0.55 8.37 8.20 1ypyA1 LEU 163 HA -0.09 0.00 0.42 -0.75 4.35 3.93 1ypyA1 LEU 163 HB2 -0.04 0.17 0.17 -0.04 1.64 1.90 1ypyA1 LEU 163 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.50 1ypyA1 LEU 163 HG 0.20 0.13 0.05 -0.04 1.64 1.97 1ypyA1 LEU 163 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.85 1ypyA1 LEU 163 HD23 -0.26 -0.02 -0.02 -0.04 0.89 0.55 1ypyA1 MET 164 H -0.01 0.50 -0.22 -0.55 8.47 8.19 1ypyA1 MET 164 HA 0.04 -0.00 0.41 -0.75 4.52 4.21 1ypyA1 MET 164 HB2 0.02 0.03 0.04 -0.04 2.15 2.20 1ypyA1 MET 164 HB3 0.13 0.12 0.08 -0.04 2.03 2.32 1ypyA1 MET 164 HG2 0.38 -0.02 -0.14 -0.04 2.63 2.81 1ypyA1 MET 164 HG3 0.22 -0.02 -0.19 -0.04 2.56 2.53 1ypyA1 MET 164 HE3 0.18 -0.02 -0.29 -0.04 2.10 1.93 1ypyA1 GLN 165 H 0.03 0.60 -0.19 -0.55 8.47 8.37 1ypyA1 GLN 165 HA 0.03 -0.02 0.47 -0.75 4.36 4.09 1ypyA1 GLN 165 HB2 -0.01 0.13 0.18 -0.04 2.15 2.41 1ypyA1 GLN 165 HB3 -0.02 0.01 0.01 -0.04 2.02 1.97 1ypyA1 GLN 165 HG2 0.03 -0.08 0.05 -0.04 2.40 2.36 1ypyA1 GLN 165 HG3 0.06 0.04 0.01 -0.04 2.39 2.46 1ypyA1 GLN 165 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.95 1ypyA1 GLN 165 HE22 0.03 -0.03 0.01 -0.04 7.69 7.66 1ypyA1 LEU 166 H -0.07 0.51 -0.17 -0.55 8.37 8.09 1ypyA1 LEU 166 HA -0.11 0.05 0.44 -0.75 4.35 3.97 1ypyA1 LEU 166 HB2 -0.16 0.12 0.14 -0.04 1.64 1.70 1ypyA1 LEU 166 HB3 -0.17 -0.07 -0.03 -0.04 1.64 1.32 1ypyA1 LEU 166 HG -0.30 0.18 0.00 -0.04 1.64 1.48 1ypyA1 LEU 166 HD13 -0.57 -0.03 -0.09 -0.04 0.93 0.20 1ypyA1 LEU 166 HD23 -0.71 -0.01 -0.17 -0.04 0.89 -0.04 1ypyA1 THR 167 H -0.03 0.59 -0.14 -0.55 8.28 8.15 1ypyA1 THR 167 HA 0.00 0.00 0.38 -0.75 4.39 4.02 1ypyA1 THR 167 HB 0.03 0.06 0.14 -0.04 4.32 4.50 1ypyA1 THR 167 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.06 1ypyA1 THR 168 H 0.03 0.63 -0.10 -0.55 8.28 8.30 1ypyA1 THR 168 HA 0.04 -0.02 0.48 -0.75 4.39 4.14 1ypyA1 THR 168 HB 0.03 0.20 0.16 -0.04 4.32 4.67 1ypyA1 THR 168 HG23 0.07 -0.01 -0.03 -0.04 1.22 1.22 1ypyA1 LYS 169 H 0.01 0.44 -0.29 -0.55 8.42 8.02 1ypyA1 LYS 169 HA 0.02 0.01 0.39 -0.75 4.32 3.98 1ypyA1 LYS 169 HB2 -0.01 0.10 0.15 -0.04 1.87 2.07 1ypyA1 LYS 169 HB3 -0.01 0.10 0.19 -0.04 1.79 2.03 1ypyA1 LYS 169 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 1ypyA1 LYS 169 HG3 0.02 -0.04 -0.13 -0.04 1.46 1.27 1ypyA1 LYS 169 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1ypyA1 LYS 169 HD3 0.01 -0.05 0.06 -0.04 1.68 1.66 1ypyA1 LYS 169 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 1ypyA1 LYS 169 HE3 -0.00 0.06 -0.39 -0.04 2.99 2.61 1ypyA1 ALA 170 H 0.02 0.49 -0.22 -0.55 8.40 8.15 1ypyA1 ALA 170 HA 0.05 -0.00 0.37 -0.75 4.34 4.00 1ypyA1 ALA 170 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 1ypyA1 THR 171 H 0.05 0.37 -0.23 -0.55 8.28 7.93 1ypyA1 THR 171 HA 0.08 0.08 0.39 -0.75 4.39 4.18 1ypyA1 THR 171 HB 0.17 0.16 0.15 -0.04 4.32 4.76 1ypyA1 THR 171 HG23 0.05 0.06 0.09 -0.04 1.22 1.38 1ypyA1 THR 172 H 0.06 0.43 -0.17 -0.55 8.28 8.04 1ypyA1 THR 172 HA 0.03 0.03 0.43 -0.75 4.39 4.12 1ypyA1 THR 172 HB 0.02 -0.03 0.00 -0.04 4.32 4.27 1ypyA1 THR 172 HG23 0.05 0.03 -0.20 -0.04 1.22 1.07 1ypyA1 GLN 173 H 0.03 0.45 -0.24 -0.55 8.47 8.16 1ypyA1 GLN 173 HA 0.02 0.06 0.50 -0.75 4.36 4.19 1ypyA1 GLN 173 HB2 0.06 0.10 0.12 -0.04 2.15 2.39 1ypyA1 GLN 173 HB3 0.08 -0.08 0.04 -0.04 2.02 2.02 1ypyA1 GLN 173 HG2 0.03 -0.04 -0.00 -0.04 2.40 2.35 1ypyA1 GLN 173 HG3 0.03 0.06 -0.02 -0.04 2.39 2.42 1ypyA1 GLN 173 HE21 0.04 0.26 -0.28 -0.04 6.97 6.95 1ypyA1 GLN 173 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.60 1ypyA1 ILE 174 H 0.01 0.31 -0.27 -0.55 8.25 7.75 1ypyA1 ILE 174 HA 0.02 0.14 0.86 -0.75 4.18 4.45 1ypyA1 ILE 174 HB -0.04 -0.12 0.13 -0.04 1.89 1.82 1ypyA1 ILE 174 HG12 0.02 0.21 0.14 -0.04 1.49 1.82 1ypyA1 ILE 174 HG13 0.03 0.06 -0.21 -0.04 1.21 1.05 1ypyA1 ILE 174 HG23 -0.07 -0.01 -0.03 -0.04 0.93 0.78 1ypyA1 ILE 174 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 1ypyA1 ALA 175 H -0.12 0.15 -0.38 -0.55 8.40 7.51 1ypyA1 ALA 175 HA -0.56 -0.02 0.40 -0.75 4.34 3.41 1ypyA1 ALA 175 HB3 -0.66 0.05 0.08 -0.04 1.41 0.84 1ypyA1 PRO 176 HA -0.08 0.02 0.48 -0.51 4.44 4.35 1ypyA1 PRO 176 HB2 -0.05 0.03 -0.07 -0.04 2.28 2.15 1ypyA1 PRO 176 HB3 -0.05 -0.01 0.10 -0.04 2.02 2.03 1ypyA1 PRO 176 HG2 -0.13 0.01 0.06 -0.04 2.03 1.93 1ypyA1 PRO 176 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.03 1ypyA1 PRO 176 HD2 -1.03 0.06 0.20 -0.04 3.68 2.86 1ypyA1 PRO 176 HD3 -0.19 0.11 0.16 -0.04 3.65 3.69 1ypyA1 LYS 177 H -0.04 0.08 0.18 -0.55 8.42 8.09 1ypyA1 LYS 177 HA -0.04 0.14 0.65 -0.75 4.32 4.32 1ypyA1 LYS 177 HB2 -0.02 -0.03 0.22 -0.04 1.87 2.00 1ypyA1 LYS 177 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.73 1ypyA1 LYS 177 HG2 -0.02 0.05 -0.01 -0.04 1.46 1.43 1ypyA1 LYS 177 HG3 -0.03 0.07 0.04 -0.04 1.46 1.50 1ypyA1 LYS 177 HD2 -0.01 -0.10 0.08 -0.04 1.69 1.62 1ypyA1 LYS 177 HD3 -0.01 0.16 0.03 -0.04 1.68 1.81 1ypyA1 LYS 177 HE2 -0.00 0.05 0.02 -0.04 2.99 3.01 1ypyA1 LYS 177 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 1ypyA1 GLN 178 H -0.01 0.37 0.20 -0.55 8.47 8.48 1ypyA1 GLN 178 HA -0.01 0.11 0.35 -0.75 4.36 4.05 1ypyA1 GLN 178 HB2 -0.00 -0.12 -0.31 -0.04 2.15 1.67 1ypyA1 GLN 178 HB3 -0.01 0.16 -0.22 -0.04 2.02 1.90 1ypyA1 GLN 178 HG2 -0.01 -0.00 -0.26 -0.04 2.40 2.09 1ypyA1 GLN 178 HG3 -0.02 0.13 -0.43 -0.04 2.39 2.03 1ypyA1 GLN 178 HE21 0.03 -0.06 -0.06 -0.04 6.97 6.83 1ypyA1 GLN 178 HE22 0.01 0.17 -0.05 -0.04 7.69 7.77 1ypyA1 VAL 179 H 0.00 0.68 0.12 -0.55 8.24 8.49 1ypyA1 VAL 179 HA 0.01 0.13 0.79 -0.75 4.13 4.31 1ypyA1 VAL 179 HB 0.00 0.03 0.08 -0.04 2.12 2.20 1ypyA1 VAL 179 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 1ypyA1 VAL 179 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 1ypyA1 ALA 180 H 0.01 0.20 0.09 -0.55 8.40 8.15 1ypyA1 ALA 180 HA 0.00 0.05 0.32 -0.75 4.34 3.96 1ypyA1 ALA 180 HB3 0.00 0.05 0.05 -0.04 1.41 1.48 1ypyA1 GLY 181 H -0.00 0.06 -0.39 -0.55 8.43 7.55 1ypyA1 GLY 181 HA2 -0.00 0.01 0.20 -0.51 4.01 3.70 1ypyA1 GLY 181 HA3 -0.00 0.12 0.42 -0.51 4.01 4.04 1ypyA1 THR 182 H -0.00 0.47 -0.45 -0.55 8.28 7.75 1ypyA1 THR 182 HA -0.00 0.11 0.84 -0.75 4.39 4.59 1ypyA1 THR 182 HB 0.00 0.05 0.09 -0.04 4.32 4.43 1ypyA1 THR 182 HG23 0.00 0.04 -0.01 -0.04 1.22 1.21 1ypyA1 GLY 183 H -0.00 0.11 0.16 -0.55 8.43 8.15 1ypyA1 GLY 183 HA2 -0.00 0.20 0.46 -0.51 4.01 4.15 1ypyA1 GLY 183 HA3 -0.00 0.01 0.34 -0.51 4.01 3.84 1ypyA1 VAL 184 H -0.01 0.40 0.09 -0.55 8.24 8.17 1ypyA1 VAL 184 HA -0.00 0.21 1.00 -0.75 4.13 4.59 1ypyA1 VAL 184 HB -0.00 -0.02 -0.06 -0.04 2.12 2.00 1ypyA1 VAL 184 HG13 0.00 0.04 -0.21 -0.04 0.97 0.76 1ypyA1 VAL 184 HG23 -0.01 0.03 -0.41 -0.04 0.95 0.53 1ypyA1 GLN 185 H -0.00 0.14 0.03 -0.55 8.47 8.09 1ypyA1 GLN 185 HA -0.00 0.06 0.14 -0.75 4.36 3.81 1ypyA1 GLN 185 HB2 -0.00 0.04 0.05 -0.04 2.15 2.20 1ypyA1 GLN 185 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1ypyA1 GLN 185 HG2 -0.00 -0.07 -0.09 -0.04 2.40 2.19 1ypyA1 GLN 185 HG3 -0.00 0.07 -0.10 -0.04 2.39 2.33 1ypyA1 GLN 185 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 1ypyA1 GLN 185 HE22 0.00 0.03 -0.03 -0.04 7.69 7.66