============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 5 0.840 78.194 3.682 4.705 -99.200 -91.000 PHE 20 1.000 68.010 -6.630 0.617 -99.200 -91.000 PHE 24 1.000 65.153 0.315 -5.802 -99.200 -91.000 PHE 27 1.000 55.913 -0.322 -3.997 -99.200 -91.000 PHE 74 1.000 70.173 -3.619 -6.618 -99.200 -91.000 PHE 77 1.000 66.405 -1.023 -1.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spyA31 MET 1 HA 0.00 -0.03 0.12 -0.75 4.52 3.86 1spyA31 MET 1 HB2 0.00 -0.00 0.06 -0.04 2.15 2.16 1spyA31 MET 1 HB3 -0.00 -0.01 0.00 -0.04 2.03 1.98 1spyA31 MET 1 HG2 -0.00 -0.01 0.09 -0.04 2.63 2.67 1spyA31 MET 1 HG3 0.00 -0.01 0.08 -0.04 2.56 2.59 1spyA31 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1spyA31 ASP 2 H 0.01 0.22 0.11 -0.55 8.40 8.19 1spyA31 ASP 2 HA -0.01 0.13 0.78 -0.75 4.63 4.77 1spyA31 ASP 2 HB2 0.00 0.02 0.16 -0.04 2.71 2.85 1spyA31 ASP 2 HB3 -0.00 -0.05 -0.02 -0.04 2.70 2.59 1spyA31 ASP 3 H -0.02 0.25 0.10 -0.55 8.40 8.18 1spyA31 ASP 3 HA 0.02 0.03 0.58 -0.75 4.63 4.51 1spyA31 ASP 3 HB2 0.03 -0.19 0.04 -0.04 2.71 2.55 1spyA31 ASP 3 HB3 0.02 0.24 -0.27 -0.04 2.70 2.66 1spyA31 ILE 4 H -0.17 0.12 0.18 -0.55 8.25 7.84 1spyA31 ILE 4 HA -0.14 0.27 0.90 -0.75 4.18 4.45 1spyA31 ILE 4 HB -0.26 0.09 0.08 -0.04 1.89 1.76 1spyA31 ILE 4 HG12 -0.63 0.04 -0.01 -0.04 1.49 0.85 1spyA31 ILE 4 HG13 -1.34 -0.16 0.02 -0.04 1.21 -0.32 1spyA31 ILE 4 HG23 -0.15 0.02 -0.13 -0.04 0.93 0.63 1spyA31 ILE 4 HD13 -0.69 0.02 -0.18 -0.04 0.88 -0.01 1spyA31 TYR 5 H -0.12 -0.02 0.15 -0.55 8.29 7.75 1spyA31 TYR 5 HA -0.04 0.24 0.57 -0.75 4.56 4.58 1spyA31 TYR 5 HB2 -0.04 -0.02 0.13 -0.04 3.06 3.10 1spyA31 TYR 5 HB3 -0.06 0.04 0.07 -0.04 2.98 2.99 1spyA31 TYR 5 HD2 -0.04 0.02 0.04 -0.04 7.15 7.14 1spyA31 TYR 5 HE2 -0.02 0.07 -0.03 -0.04 6.85 6.82 1spyA31 LYS 6 H 0.07 0.06 -0.11 -0.55 8.42 7.88 1spyA31 LYS 6 HA 0.02 0.06 0.34 -0.75 4.32 3.99 1spyA31 LYS 6 HB2 0.01 -0.02 -0.03 -0.04 1.87 1.80 1spyA31 LYS 6 HB3 0.00 0.09 -0.10 -0.04 1.79 1.75 1spyA31 LYS 6 HG2 0.03 -0.05 0.05 -0.04 1.46 1.45 1spyA31 LYS 6 HG3 0.02 0.07 -0.00 -0.04 1.46 1.50 1spyA31 LYS 6 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 1spyA31 LYS 6 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 1spyA31 LYS 6 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 1spyA31 LYS 6 HE3 0.01 -0.06 0.05 -0.04 2.99 2.95 1spyA31 ALA 7 H -0.02 0.13 -0.70 -0.55 8.40 7.26 1spyA31 ALA 7 HA -0.01 0.06 0.41 -0.75 4.34 4.04 1spyA31 ALA 7 HB3 -0.03 0.03 0.00 -0.04 1.41 1.37 1spyA31 ALA 8 H 0.00 0.82 -0.48 -0.55 8.40 8.19 1spyA31 ALA 8 HA -0.02 0.13 0.56 -0.75 4.34 4.26 1spyA31 ALA 8 HB3 0.01 -0.02 0.14 -0.04 1.41 1.49 1spyA31 VAL 9 H -0.03 0.24 -0.02 -0.55 8.24 7.89 1spyA31 VAL 9 HA -0.07 0.10 0.54 -0.75 4.13 3.95 1spyA31 VAL 9 HB -0.03 0.05 0.12 -0.04 2.12 2.22 1spyA31 VAL 9 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.83 1spyA31 VAL 9 HG23 -0.13 0.01 -0.03 -0.04 0.95 0.75 1spyA31 GLU 10 H -0.01 0.22 -0.17 -0.55 8.60 8.09 1spyA31 GLU 10 HA 0.00 0.05 0.36 -0.75 4.29 3.94 1spyA31 GLU 10 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.11 1spyA31 GLU 10 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.01 1spyA31 GLU 10 HG2 -0.00 0.03 -0.20 -0.04 2.34 2.12 1spyA31 GLU 10 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 1spyA31 GLN 11 H -0.01 0.16 -0.61 -0.55 8.47 7.46 1spyA31 GLN 11 HA 0.00 0.01 0.37 -0.75 4.36 3.99 1spyA31 GLN 11 HB2 -0.00 0.16 0.11 -0.04 2.15 2.37 1spyA31 GLN 11 HB3 0.00 -0.04 -0.05 -0.04 2.02 1.90 1spyA31 GLN 11 HG2 -0.00 -0.06 0.05 -0.04 2.40 2.35 1spyA31 GLN 11 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.34 1spyA31 GLN 11 HE21 -0.01 0.50 0.12 -0.04 6.97 7.53 1spyA31 GLN 11 HE22 -0.02 -0.06 -0.00 -0.04 7.69 7.57 1spyA31 LEU 12 H 0.01 0.18 -0.37 -0.55 8.37 7.64 1spyA31 LEU 12 HA 0.03 -0.03 0.50 -0.75 4.35 4.10 1spyA31 LEU 12 HB2 0.03 0.11 0.16 -0.04 1.64 1.90 1spyA31 LEU 12 HB3 0.08 -0.12 0.00 -0.04 1.64 1.56 1spyA31 LEU 12 HG 0.01 0.23 0.15 -0.04 1.64 1.99 1spyA31 LEU 12 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.93 1spyA31 LEU 12 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.81 1spyA31 THR 13 H 0.02 0.07 0.23 -0.55 8.28 8.05 1spyA31 THR 13 HA 0.02 0.25 0.55 -0.75 4.39 4.46 1spyA31 THR 13 HB 0.02 -0.12 0.18 -0.04 4.32 4.36 1spyA31 THR 13 HG23 0.01 0.08 0.04 -0.04 1.22 1.31 1spyA31 GLU 14 H 0.03 0.23 0.19 -0.55 8.60 8.50 1spyA31 GLU 14 HA 0.06 0.09 0.40 -0.75 4.29 4.09 1spyA31 GLU 14 HB2 0.02 -0.01 0.19 -0.04 2.09 2.25 1spyA31 GLU 14 HB3 0.03 0.04 0.01 -0.04 1.99 2.03 1spyA31 GLU 14 HG2 0.04 0.01 0.07 -0.04 2.34 2.41 1spyA31 GLU 14 HG3 0.04 0.04 0.07 -0.04 2.34 2.44 1spyA31 GLU 15 H 0.02 0.04 -0.34 -0.55 8.60 7.78 1spyA31 GLU 15 HA 0.02 0.14 0.50 -0.75 4.29 4.20 1spyA31 GLU 15 HB2 0.01 -0.01 0.06 -0.04 2.09 2.12 1spyA31 GLU 15 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 1spyA31 GLU 15 HG2 0.01 0.02 0.09 -0.04 2.34 2.41 1spyA31 GLU 15 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1spyA31 GLN 16 H 0.02 0.09 -0.25 -0.55 8.47 7.79 1spyA31 GLN 16 HA -0.03 0.16 0.56 -0.75 4.36 4.30 1spyA31 GLN 16 HB2 0.03 -0.07 0.21 -0.04 2.15 2.27 1spyA31 GLN 16 HB3 0.00 0.07 0.02 -0.04 2.02 2.07 1spyA31 GLN 16 HG2 -0.03 0.08 0.03 -0.04 2.40 2.44 1spyA31 GLN 16 HG3 -0.00 -0.08 -0.03 -0.04 2.39 2.23 1spyA31 GLN 16 HE21 -0.00 0.02 0.02 -0.04 6.97 6.97 1spyA31 GLN 16 HE22 0.01 0.10 0.02 -0.04 7.69 7.78 1spyA31 LYS 17 H 0.08 0.59 -0.07 -0.55 8.42 8.47 1spyA31 LYS 17 HA 0.24 0.04 0.38 -0.75 4.32 4.22 1spyA31 LYS 17 HB2 0.12 0.23 0.03 -0.04 1.87 2.21 1spyA31 LYS 17 HB3 0.18 0.00 0.02 -0.04 1.79 1.96 1spyA31 LYS 17 HG2 0.50 -0.05 -0.05 -0.04 1.46 1.82 1spyA31 LYS 17 HG3 0.20 -0.05 0.05 -0.04 1.46 1.62 1spyA31 LYS 17 HD2 0.06 -0.05 -0.01 -0.04 1.69 1.65 1spyA31 LYS 17 HD3 0.07 0.11 -0.03 -0.04 1.68 1.79 1spyA31 LYS 17 HE2 0.08 0.14 -0.12 -0.04 2.99 3.05 1spyA31 LYS 17 HE3 0.15 -0.06 -0.05 -0.04 2.99 2.99 1spyA31 ASN 18 H 0.10 0.35 -0.26 -0.55 8.53 8.18 1spyA31 ASN 18 HA 0.10 -0.04 0.30 -0.75 4.76 4.37 1spyA31 ASN 18 HB2 0.04 0.13 0.03 -0.04 2.88 3.05 1spyA31 ASN 18 HB3 0.04 0.01 -0.04 -0.04 2.79 2.76 1spyA31 ASN 18 HD21 0.05 0.79 0.27 -0.04 7.03 8.09 1spyA31 ASN 18 HD22 0.03 -0.10 0.06 -0.04 7.74 7.69 1spyA31 GLU 19 H 0.04 0.25 -0.89 -0.55 8.60 7.46 1spyA31 GLU 19 HA 0.01 0.04 0.42 -0.75 4.29 4.00 1spyA31 GLU 19 HB2 -0.07 -0.01 0.11 -0.04 2.09 2.08 1spyA31 GLU 19 HB3 -0.18 0.30 0.19 -0.04 1.99 2.26 1spyA31 GLU 19 HG2 -0.23 -0.02 -0.26 -0.04 2.34 1.79 1spyA31 GLU 19 HG3 -0.09 -0.01 0.04 -0.04 2.34 2.23 1spyA31 PHE 20 H 0.14 0.41 0.02 -0.55 8.34 8.36 1spyA31 PHE 20 HA 0.20 0.09 0.43 -0.75 4.62 4.58 1spyA31 PHE 20 HB2 0.10 0.13 0.22 -0.04 3.15 3.55 1spyA31 PHE 20 HB3 0.13 -0.09 -0.06 -0.04 3.06 3.01 1spyA31 PHE 20 HD2 0.04 -0.02 0.00 -0.04 7.28 7.26 1spyA31 PHE 20 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.27 1spyA31 PHE 20 HZ -0.06 0.02 -0.05 -0.04 7.32 7.19 1spyA31 LYS 21 H 0.42 0.52 -0.15 -0.55 8.42 8.66 1spyA31 LYS 21 HA 0.48 -0.06 0.36 -0.75 4.32 4.35 1spyA31 LYS 21 HB2 0.20 0.05 0.03 -0.04 1.87 2.11 1spyA31 LYS 21 HB3 0.10 0.14 0.01 -0.04 1.79 2.00 1spyA31 LYS 21 HG2 -0.05 0.02 -0.03 -0.04 1.46 1.36 1spyA31 LYS 21 HG3 -0.16 -0.08 0.06 -0.04 1.46 1.23 1spyA31 LYS 21 HD2 -1.00 -0.02 -0.03 -0.04 1.69 0.60 1spyA31 LYS 21 HD3 -0.18 0.04 -0.03 -0.04 1.68 1.47 1spyA31 LYS 21 HE2 -0.34 -0.03 0.00 -0.04 2.99 2.58 1spyA31 LYS 21 HE3 -0.53 -0.01 -0.01 -0.04 2.99 2.40 1spyA31 ALA 22 H 0.18 0.46 -0.38 -0.55 8.40 8.11 1spyA31 ALA 22 HA 0.08 -0.02 0.36 -0.75 4.34 4.02 1spyA31 ALA 22 HB3 0.07 0.07 0.08 -0.04 1.41 1.59 1spyA31 ALA 23 H 0.30 0.38 -0.62 -0.55 8.40 7.91 1spyA31 ALA 23 HA 0.17 0.16 0.69 -0.75 4.34 4.61 1spyA31 ALA 23 HB3 0.31 0.04 0.06 -0.04 1.41 1.78 1spyA31 PHE 24 H 0.39 0.32 -0.19 -0.55 8.34 8.30 1spyA31 PHE 24 HA -0.10 0.14 0.73 -0.75 4.62 4.64 1spyA31 PHE 24 HB2 0.20 0.04 -0.09 -0.04 3.15 3.26 1spyA31 PHE 24 HB3 0.28 0.03 0.12 -0.04 3.06 3.44 1spyA31 PHE 24 HD2 -0.73 0.05 -0.19 -0.04 7.28 6.37 1spyA31 PHE 24 HE2 -0.09 0.08 -0.17 -0.04 7.38 7.16 1spyA31 PHE 24 HZ 0.03 0.05 0.02 -0.04 7.32 7.37 1spyA31 ASP 25 H 0.26 0.64 0.14 -0.55 8.40 8.89 1spyA31 ASP 25 HA -0.04 -0.02 0.31 -0.75 4.63 4.13 1spyA31 ASP 25 HB2 0.12 0.15 0.15 -0.04 2.71 3.09 1spyA31 ASP 25 HB3 0.01 0.07 -0.06 -0.04 2.70 2.68 1spyA31 ILE 26 H -0.05 0.10 -1.07 -0.55 8.25 6.68 1spyA31 ILE 26 HA -0.32 0.08 0.35 -0.75 4.18 3.54 1spyA31 ILE 26 HB -0.09 0.07 -0.20 -0.04 1.89 1.63 1spyA31 ILE 26 HG12 -0.09 -0.08 -0.06 -0.04 1.49 1.21 1spyA31 ILE 26 HG13 0.01 -0.05 -0.24 -0.04 1.21 0.88 1spyA31 ILE 26 HG23 -0.57 -0.01 0.05 -0.04 0.93 0.37 1spyA31 ILE 26 HD13 0.02 -0.00 0.07 -0.04 0.88 0.93 1spyA31 PHE 27 H -0.21 0.31 -0.76 -0.55 8.34 7.12 1spyA31 PHE 27 HA -0.12 0.14 0.59 -0.75 4.62 4.48 1spyA31 PHE 27 HB2 -0.25 0.05 -0.08 -0.04 3.15 2.83 1spyA31 PHE 27 HB3 -0.16 -0.14 0.14 -0.04 3.06 2.86 1spyA31 PHE 27 HD2 -0.09 -0.04 -0.12 -0.04 7.28 6.99 1spyA31 PHE 27 HE2 -0.03 0.00 -0.06 -0.04 7.38 7.25 1spyA31 PHE 27 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.21 1spyA31 VAL 28 H -0.14 0.36 -0.08 -0.55 8.24 7.83 1spyA31 VAL 28 HA -0.16 0.22 0.61 -0.75 4.13 4.05 1spyA31 VAL 28 HB -0.07 0.08 0.01 -0.04 2.12 2.11 1spyA31 VAL 28 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 1spyA31 VAL 28 HG23 -0.20 0.06 -0.14 -0.04 0.95 0.63 1spyA31 LEU 29 H -0.03 0.07 -0.46 -0.55 8.37 7.41 1spyA31 LEU 29 HA -0.02 0.15 0.41 -0.75 4.35 4.13 1spyA31 LEU 29 HB2 -0.01 0.05 0.11 -0.04 1.64 1.74 1spyA31 LEU 29 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.58 1spyA31 LEU 29 HG 0.03 0.03 -0.03 -0.04 1.64 1.63 1spyA31 LEU 29 HD13 0.05 -0.05 -0.16 -0.04 0.93 0.73 1spyA31 LEU 29 HD23 0.01 0.01 -0.25 -0.04 0.89 0.62 1spyA31 GLY 30 H -0.03 -0.02 -0.70 -0.55 8.43 7.13 1spyA31 GLY 30 HA2 -0.01 0.17 0.69 -0.51 4.01 4.36 1spyA31 GLY 30 HA3 -0.02 -0.18 0.27 -0.51 4.01 3.57 1spyA31 ALA 31 H -0.01 0.13 -0.10 -0.55 8.40 7.87 1spyA31 ALA 31 HA 0.01 0.18 0.46 -0.75 4.34 4.23 1spyA31 ALA 31 HB3 0.03 -0.03 -0.03 -0.04 1.41 1.34 1spyA31 GLU 32 H 0.02 0.03 0.10 -0.55 8.60 8.21 1spyA31 GLU 32 HA 0.01 0.25 0.72 -0.75 4.29 4.52 1spyA31 GLU 32 HB2 0.01 0.09 -0.25 -0.04 2.09 1.90 1spyA31 GLU 32 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 1spyA31 GLU 32 HG2 0.01 -0.04 0.11 -0.04 2.34 2.38 1spyA31 GLU 32 HG3 0.00 0.02 0.16 -0.04 2.34 2.48 1spyA31 ASP 33 H 0.03 -0.04 0.01 -0.55 8.40 7.85 1spyA31 ASP 33 HA 0.03 0.22 0.69 -0.75 4.63 4.81 1spyA31 ASP 33 HB2 0.03 0.06 -0.30 -0.04 2.71 2.46 1spyA31 ASP 33 HB3 0.04 -0.04 0.13 -0.04 2.70 2.79 1spyA31 GLY 34 H 0.04 0.24 -0.00 -0.55 8.43 8.17 1spyA31 GLY 34 HA2 0.10 0.06 0.32 -0.51 4.01 3.98 1spyA31 GLY 34 HA3 0.12 0.04 0.40 -0.51 4.01 4.06 1spyA31 CYS 35 H 0.08 -0.01 -0.26 -0.55 8.50 7.76 1spyA31 CYS 35 HA 0.37 0.24 1.04 -0.75 4.58 5.48 1spyA31 CYS 35 HB2 0.07 -0.29 -0.02 -0.04 2.97 2.69 1spyA31 CYS 35 HB3 0.08 0.03 -0.03 -0.04 2.97 3.01 1spyA31 ILE 36 H 0.13 0.33 0.25 -0.55 8.25 8.41 1spyA31 ILE 36 HA -0.11 0.16 1.03 -0.75 4.18 4.51 1spyA31 ILE 36 HB -0.24 0.07 0.08 -0.04 1.89 1.76 1spyA31 ILE 36 HG12 0.10 -0.04 0.01 -0.04 1.49 1.51 1spyA31 ILE 36 HG13 -0.06 -0.10 -0.36 -0.04 1.21 0.65 1spyA31 ILE 36 HG23 -1.15 -0.01 -0.50 -0.04 0.93 -0.77 1spyA31 ILE 36 HD13 -0.42 0.02 -0.11 -0.04 0.88 0.33 1spyA31 SER 37 H -0.06 0.23 0.20 -0.55 8.46 8.28 1spyA31 SER 37 HA -0.02 0.34 0.69 -0.75 4.49 4.75 1spyA31 SER 37 HB2 -0.02 0.17 0.14 -0.04 3.95 4.20 1spyA31 SER 37 HB3 -0.03 0.04 0.21 -0.04 3.93 4.10 1spyA31 THR 38 H -0.01 0.60 0.09 -0.55 8.28 8.42 1spyA31 THR 38 HA -0.00 -0.01 0.25 -0.75 4.39 3.88 1spyA31 THR 38 HB -0.00 0.04 -0.05 -0.04 4.32 4.27 1spyA31 THR 38 HG23 0.01 -0.04 -0.17 -0.04 1.22 0.98 1spyA31 LYS 39 H -0.03 0.06 -0.74 -0.55 8.42 7.15 1spyA31 LYS 39 HA -0.03 0.10 0.48 -0.75 4.32 4.11 1spyA31 LYS 39 HB2 -0.04 0.02 -0.02 -0.04 1.87 1.79 1spyA31 LYS 39 HB3 -0.03 0.04 0.08 -0.04 1.79 1.83 1spyA31 LYS 39 HG2 -0.02 -0.11 -0.12 -0.04 1.46 1.18 1spyA31 LYS 39 HG3 -0.02 0.05 0.01 -0.04 1.46 1.46 1spyA31 LYS 39 HD2 -0.02 0.03 0.00 -0.04 1.69 1.66 1spyA31 LYS 39 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.59 1spyA31 LYS 39 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1spyA31 LYS 39 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 1spyA31 GLU 40 H -0.08 0.95 -0.04 -0.55 8.60 8.88 1spyA31 GLU 40 HA -0.18 0.17 0.75 -0.75 4.29 4.27 1spyA31 GLU 40 HB2 -0.28 0.04 0.09 -0.04 2.09 1.91 1spyA31 GLU 40 HB3 -0.11 -0.05 0.11 -0.04 1.99 1.90 1spyA31 GLU 40 HG2 -0.10 -0.29 0.16 -0.04 2.34 2.07 1spyA31 GLU 40 HG3 -0.14 0.04 0.06 -0.04 2.34 2.27 1spyA31 LEU 41 H -0.10 0.29 -0.12 -0.55 8.37 7.90 1spyA31 LEU 41 HA -0.14 0.04 0.26 -0.75 4.35 3.76 1spyA31 LEU 41 HB2 -0.03 0.02 0.04 -0.04 1.64 1.62 1spyA31 LEU 41 HB3 0.01 0.06 -0.12 -0.04 1.64 1.55 1spyA31 LEU 41 HG -0.11 -0.04 -0.06 -0.04 1.64 1.39 1spyA31 LEU 41 HD13 0.18 -0.00 -0.08 -0.04 0.93 0.98 1spyA31 LEU 41 HD23 0.03 0.02 -0.04 -0.04 0.89 0.85 1spyA31 GLY 42 H -0.07 0.14 -0.71 -0.55 8.43 7.24 1spyA31 GLY 42 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 1spyA31 GLY 42 HA3 -0.05 0.06 0.22 -0.51 4.01 3.73 1spyA31 LYS 43 H -0.16 0.21 -0.09 -0.55 8.42 7.83 1spyA31 LYS 43 HA -0.08 0.03 0.34 -0.75 4.32 3.86 1spyA31 LYS 43 HB2 -0.50 0.08 0.12 -0.04 1.87 1.52 1spyA31 LYS 43 HB3 -0.28 0.02 0.01 -0.04 1.79 1.50 1spyA31 LYS 43 HG2 -0.16 -0.06 0.11 -0.04 1.46 1.31 1spyA31 LYS 43 HG3 -0.23 0.00 0.06 -0.04 1.46 1.25 1spyA31 LYS 43 HD2 -0.07 0.03 0.04 -0.04 1.69 1.65 1spyA31 LYS 43 HD3 -0.07 -0.02 0.00 -0.04 1.68 1.55 1spyA31 LYS 43 HE2 -0.08 -0.01 0.02 -0.04 2.99 2.87 1spyA31 LYS 43 HE3 -0.04 0.03 0.00 -0.04 2.99 2.94 1spyA31 VAL 44 H -0.20 0.24 -0.35 -0.55 8.24 7.39 1spyA31 VAL 44 HA 0.10 0.05 0.40 -0.75 4.13 3.93 1spyA31 VAL 44 HB -0.09 0.00 0.18 -0.04 2.12 2.17 1spyA31 VAL 44 HG13 0.04 0.02 -0.18 -0.04 0.97 0.80 1spyA31 VAL 44 HG23 0.00 0.06 -0.00 -0.04 0.95 0.97 1spyA31 MET 45 H 0.05 0.81 -0.05 -0.55 8.47 8.73 1spyA31 MET 45 HA 0.21 -0.09 0.33 -0.75 4.52 4.21 1spyA31 MET 45 HB2 0.05 0.27 0.18 -0.04 2.15 2.61 1spyA31 MET 45 HB3 0.08 -0.05 -0.12 -0.04 2.03 1.90 1spyA31 MET 45 HG2 0.17 0.01 -0.05 -0.04 2.63 2.71 1spyA31 MET 45 HG3 0.09 -0.09 -0.13 -0.04 2.56 2.38 1spyA31 MET 45 HE3 0.13 -0.00 -0.13 -0.04 2.10 2.07 1spyA31 ARG 46 H 0.04 0.40 -0.21 -0.55 8.46 8.14 1spyA31 ARG 46 HA 0.06 0.44 0.52 -0.75 4.34 4.61 1spyA31 ARG 46 HB2 0.03 -0.06 0.12 -0.04 1.90 1.95 1spyA31 ARG 46 HB3 0.02 -0.08 0.10 -0.04 1.80 1.80 1spyA31 ARG 46 HG2 -0.01 -0.02 0.12 -0.04 1.67 1.73 1spyA31 ARG 46 HG3 0.03 0.27 -0.13 -0.04 1.67 1.79 1spyA31 ARG 46 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 1spyA31 ARG 46 HD3 -0.01 -0.12 -0.01 -0.04 3.22 3.04 1spyA31 MET 47 H 0.09 0.29 -0.61 -0.55 8.47 7.70 1spyA31 MET 47 HA 0.08 0.03 0.57 -0.75 4.52 4.45 1spyA31 MET 47 HB2 0.13 0.09 0.36 -0.04 2.15 2.69 1spyA31 MET 47 HB3 0.16 -0.06 0.03 -0.04 2.03 2.12 1spyA31 MET 47 HG2 0.10 0.03 -0.06 -0.04 2.63 2.66 1spyA31 MET 47 HG3 0.27 -0.11 -0.10 -0.04 2.56 2.58 1spyA31 MET 47 HE3 0.13 -0.01 -0.02 -0.04 2.10 2.16 1spyA31 LEU 48 H 0.16 0.46 0.03 -0.55 8.37 8.47 1spyA31 LEU 48 HA 0.09 0.08 0.53 -0.75 4.35 4.29 1spyA31 LEU 48 HB2 0.26 -0.04 0.08 -0.04 1.64 1.90 1spyA31 LEU 48 HB3 0.27 0.09 0.14 -0.04 1.64 2.11 1spyA31 LEU 48 HG 0.16 -0.08 -0.04 -0.04 1.64 1.64 1spyA31 LEU 48 HD13 0.16 0.02 -0.25 -0.04 0.93 0.82 1spyA31 LEU 48 HD23 -0.08 0.00 0.06 -0.04 0.89 0.83 1spyA31 GLY 49 H 0.10 0.26 -0.43 -0.55 8.43 7.81 1spyA31 GLY 49 HA2 0.05 0.03 0.23 -0.51 4.01 3.80 1spyA31 GLY 49 HA3 0.04 0.08 0.72 -0.51 4.01 4.35 1spyA31 GLN 50 H 0.11 0.03 -0.07 -0.55 8.47 7.98 1spyA31 GLN 50 HA 0.06 -0.04 0.28 -0.75 4.36 3.91 1spyA31 GLN 50 HB2 0.16 0.03 0.14 -0.04 2.15 2.44 1spyA31 GLN 50 HB3 0.10 -0.07 -0.03 -0.04 2.02 1.98 1spyA31 GLN 50 HG2 0.10 0.06 0.03 -0.04 2.40 2.55 1spyA31 GLN 50 HG3 0.12 -0.01 0.04 -0.04 2.39 2.50 1spyA31 GLN 50 HE21 0.05 0.13 -0.10 -0.04 6.97 7.01 1spyA31 GLN 50 HE22 0.04 -0.05 -0.20 -0.04 7.69 7.44 1spyA31 ASN 51 H 0.04 -0.02 -0.01 -0.55 8.53 8.01 1spyA31 ASN 51 HA 0.04 0.16 0.59 -0.75 4.76 4.79 1spyA31 ASN 51 HB2 0.02 -0.06 0.14 -0.04 2.88 2.94 1spyA31 ASN 51 HB3 0.03 0.23 -0.11 -0.04 2.79 2.90 1spyA31 ASN 51 HD21 0.02 -0.02 0.06 -0.04 7.03 7.05 1spyA31 ASN 51 HD22 0.02 -0.03 0.00 -0.04 7.74 7.69 1spyA31 PRO 52 HA 0.02 0.04 0.47 -0.51 4.44 4.46 1spyA31 PRO 52 HB2 0.02 0.06 -0.00 -0.04 2.28 2.32 1spyA31 PRO 52 HB3 0.03 -0.04 0.12 -0.04 2.02 2.09 1spyA31 PRO 52 HG2 0.04 0.03 -0.08 -0.04 2.03 1.98 1spyA31 PRO 52 HG3 0.05 0.05 -0.01 -0.04 2.03 2.08 1spyA31 PRO 52 HD2 0.05 0.21 -0.11 -0.04 3.68 3.78 1spyA31 PRO 52 HD3 0.06 0.03 -0.13 -0.04 3.65 3.57 1spyA31 THR 53 H 0.01 0.07 0.17 -0.55 8.28 7.99 1spyA31 THR 53 HA 0.01 0.25 0.61 -0.75 4.39 4.50 1spyA31 THR 53 HB 0.01 -0.02 0.18 -0.04 4.32 4.45 1spyA31 THR 53 HG23 0.00 -0.06 -0.03 -0.04 1.22 1.10 1spyA31 PRO 54 HA 0.00 0.11 0.46 -0.51 4.44 4.49 1spyA31 PRO 54 HB2 -0.01 0.05 0.00 -0.04 2.28 2.29 1spyA31 PRO 54 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 1spyA31 PRO 54 HG2 -0.00 -0.02 0.14 -0.04 2.03 2.11 1spyA31 PRO 54 HG3 -0.00 0.14 0.10 -0.04 2.03 2.22 1spyA31 PRO 54 HD2 0.00 0.08 0.27 -0.04 3.68 3.99 1spyA31 PRO 54 HD3 0.00 0.33 0.25 -0.04 3.65 4.19 1spyA31 GLU 55 H 0.00 0.21 -0.02 -0.55 8.60 8.25 1spyA31 GLU 55 HA -0.00 0.09 0.35 -0.75 4.29 3.97 1spyA31 GLU 55 HB2 0.00 -0.03 0.03 -0.04 2.09 2.06 1spyA31 GLU 55 HB3 0.00 0.06 0.03 -0.04 1.99 2.05 1spyA31 GLU 55 HG2 -0.00 0.04 0.05 -0.04 2.34 2.38 1spyA31 GLU 55 HG3 -0.00 -0.04 0.10 -0.04 2.34 2.36 1spyA31 GLU 56 H 0.00 0.05 -0.69 -0.55 8.60 7.41 1spyA31 GLU 56 HA 0.00 0.14 0.59 -0.75 4.29 4.27 1spyA31 GLU 56 HB2 0.01 -0.05 0.06 -0.04 2.09 2.06 1spyA31 GLU 56 HB3 0.01 0.04 -0.06 -0.04 1.99 1.94 1spyA31 GLU 56 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 1spyA31 GLU 56 HG3 0.00 0.01 -0.07 -0.04 2.34 2.24 1spyA31 LEU 57 H 0.01 0.31 -0.05 -0.55 8.37 8.09 1spyA31 LEU 57 HA 0.01 0.02 0.36 -0.75 4.35 3.98 1spyA31 LEU 57 HB2 0.01 0.04 0.26 -0.04 1.64 1.90 1spyA31 LEU 57 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 1spyA31 LEU 57 HG 0.02 -0.04 -0.01 -0.04 1.64 1.57 1spyA31 LEU 57 HD13 0.02 -0.03 -0.27 -0.04 0.93 0.60 1spyA31 LEU 57 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.80 1spyA31 GLN 58 H -0.00 0.52 -0.10 -0.55 8.47 8.35 1spyA31 GLN 58 HA -0.00 -0.01 0.28 -0.75 4.36 3.87 1spyA31 GLN 58 HB2 -0.00 0.16 0.08 -0.04 2.15 2.35 1spyA31 GLN 58 HB3 -0.00 0.03 -0.02 -0.04 2.02 1.99 1spyA31 GLN 58 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.36 1spyA31 GLN 58 HG3 -0.00 -0.01 -0.02 -0.04 2.39 2.31 1spyA31 GLN 58 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.83 1spyA31 GLN 58 HE22 -0.01 0.02 -0.09 -0.04 7.69 7.57 1spyA31 GLU 59 H -0.00 0.23 -0.31 -0.55 8.60 7.97 1spyA31 GLU 59 HA -0.00 0.02 0.31 -0.75 4.29 3.87 1spyA31 GLU 59 HB2 0.00 0.12 0.15 -0.04 2.09 2.32 1spyA31 GLU 59 HB3 0.00 0.00 -0.02 -0.04 1.99 1.93 1spyA31 GLU 59 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1spyA31 GLU 59 HG3 0.00 0.06 0.06 -0.04 2.34 2.42 1spyA31 MET 60 H -0.00 0.49 -0.09 -0.55 8.47 8.32 1spyA31 MET 60 HA -0.01 -0.01 0.35 -0.75 4.52 4.09 1spyA31 MET 60 HB2 -0.00 0.18 0.18 -0.04 2.15 2.47 1spyA31 MET 60 HB3 -0.01 -0.01 0.07 -0.04 2.03 2.05 1spyA31 MET 60 HG2 -0.04 -0.10 0.05 -0.04 2.63 2.51 1spyA31 MET 60 HG3 -0.01 0.02 0.03 -0.04 2.56 2.57 1spyA31 MET 60 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 1spyA31 ILE 61 H -0.00 0.83 -0.21 -0.55 8.25 8.31 1spyA31 ILE 61 HA -0.01 -0.13 0.41 -0.75 4.18 3.69 1spyA31 ILE 61 HB -0.00 0.32 0.18 -0.04 1.89 2.34 1spyA31 ILE 61 HG12 0.01 -0.14 -0.02 -0.04 1.49 1.30 1spyA31 ILE 61 HG13 0.01 0.10 -0.02 -0.04 1.21 1.26 1spyA31 ILE 61 HG23 0.00 -0.04 -0.13 -0.04 0.93 0.72 1spyA31 ILE 61 HD13 0.00 -0.03 -0.20 -0.04 0.88 0.61 1spyA31 ASP 62 H -0.01 0.63 -0.06 -0.55 8.40 8.42 1spyA31 ASP 62 HA -0.01 0.03 0.34 -0.75 4.63 4.25 1spyA31 ASP 62 HB2 -0.00 0.11 0.08 -0.04 2.71 2.86 1spyA31 ASP 62 HB3 -0.00 -0.04 0.08 -0.04 2.70 2.70 1spyA31 GLU 63 H -0.02 0.24 -0.84 -0.55 8.60 7.44 1spyA31 GLU 63 HA -0.01 0.15 0.79 -0.75 4.29 4.46 1spyA31 GLU 63 HB2 -0.01 -0.03 -0.05 -0.04 2.09 1.97 1spyA31 GLU 63 HB3 -0.01 0.09 0.12 -0.04 1.99 2.15 1spyA31 GLU 63 HG2 -0.04 -0.02 -0.19 -0.04 2.34 2.05 1spyA31 GLU 63 HG3 -0.01 -0.03 -0.12 -0.04 2.34 2.13 1spyA31 VAL 64 H -0.04 0.88 0.27 -0.55 8.24 8.79 1spyA31 VAL 64 HA -0.09 0.09 0.62 -0.75 4.13 4.00 1spyA31 VAL 64 HB -0.11 0.04 0.12 -0.04 2.12 2.12 1spyA31 VAL 64 HG13 -0.05 0.04 -0.01 -0.04 0.97 0.91 1spyA31 VAL 64 HG23 -0.20 -0.03 0.03 -0.04 0.95 0.71 1spyA31 ASP 65 H -0.03 0.40 0.10 -0.55 8.40 8.33 1spyA31 ASP 65 HA -0.01 -0.02 0.65 -0.75 4.63 4.49 1spyA31 ASP 65 HB2 -0.00 -0.04 0.21 -0.04 2.71 2.83 1spyA31 ASP 65 HB3 -0.00 0.07 0.24 -0.04 2.70 2.97 1spyA31 GLU 66 H -0.02 0.46 -0.27 -0.55 8.60 8.23 1spyA31 GLU 66 HA -0.01 0.18 0.39 -0.75 4.29 4.10 1spyA31 GLU 66 HB2 -0.01 0.15 0.01 -0.04 2.09 2.20 1spyA31 GLU 66 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 1spyA31 GLU 66 HG2 -0.00 -0.04 0.00 -0.04 2.34 2.26 1spyA31 GLU 66 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.36 1spyA31 ASP 67 H -0.00 0.04 -0.00 -0.55 8.40 7.88 1spyA31 ASP 67 HA 0.00 0.21 0.61 -0.75 4.63 4.70 1spyA31 ASP 67 HB2 0.00 0.05 0.03 -0.04 2.71 2.76 1spyA31 ASP 67 HB3 0.00 0.02 0.07 -0.04 2.70 2.75 1spyA31 GLY 68 H 0.00 -0.05 -0.09 -0.55 8.43 7.75 1spyA31 GLY 68 HA2 0.02 0.05 0.36 -0.51 4.01 3.93 1spyA31 GLY 68 HA3 0.02 0.11 0.42 -0.51 4.01 4.04 1spyA31 SER 69 H 0.00 0.22 -0.58 -0.55 8.46 7.55 1spyA31 SER 69 HA 0.00 0.08 0.21 -0.75 4.49 4.03 1spyA31 SER 69 HB2 0.00 0.18 -0.50 -0.04 3.95 3.59 1spyA31 SER 69 HB3 0.01 0.08 0.21 -0.04 3.93 4.19 1spyA31 GLY 70 H 0.01 -0.06 -0.29 -0.55 8.43 7.54 1spyA31 GLY 70 HA2 0.00 -0.05 0.23 -0.51 4.01 3.68 1spyA31 GLY 70 HA3 0.00 0.28 0.89 -0.51 4.01 4.66 1spyA31 THR 71 H 0.02 -0.02 -0.09 -0.55 8.28 7.63 1spyA31 THR 71 HA 0.02 0.17 0.89 -0.75 4.39 4.72 1spyA31 THR 71 HB 0.04 -0.05 -0.05 -0.04 4.32 4.22 1spyA31 THR 71 HG23 0.01 0.04 -0.36 -0.04 1.22 0.86 1spyA31 VAL 72 H 0.08 0.38 0.25 -0.55 8.24 8.39 1spyA31 VAL 72 HA 0.07 0.17 0.93 -0.75 4.13 4.54 1spyA31 VAL 72 HB 0.16 -0.10 0.07 -0.04 2.12 2.22 1spyA31 VAL 72 HG13 0.06 0.01 -0.11 -0.04 0.97 0.89 1spyA31 VAL 72 HG23 0.14 -0.00 -0.03 -0.04 0.95 1.02 1spyA31 ASP 73 H 0.07 0.03 0.31 -0.55 8.40 8.27 1spyA31 ASP 73 HA 0.21 0.40 0.95 -0.75 4.63 5.44 1spyA31 ASP 73 HB2 0.09 0.13 0.15 -0.04 2.71 3.03 1spyA31 ASP 73 HB3 0.09 0.14 -0.14 -0.04 2.70 2.75 1spyA31 PHE 74 H 0.03 0.40 0.20 -0.55 8.34 8.41 1spyA31 PHE 74 HA -0.36 0.05 0.29 -0.75 4.62 3.85 1spyA31 PHE 74 HB2 -0.16 0.08 0.18 -0.04 3.15 3.21 1spyA31 PHE 74 HB3 -0.09 0.04 -0.01 -0.04 3.06 2.96 1spyA31 PHE 74 HD2 -0.23 -0.00 -0.04 -0.04 7.28 6.97 1spyA31 PHE 74 HE2 0.06 0.01 -0.10 -0.04 7.38 7.32 1spyA31 PHE 74 HZ 0.08 0.02 -0.07 -0.04 7.32 7.30 1spyA31 ASP 75 H 0.03 -0.03 -0.72 -0.55 8.40 7.14 1spyA31 ASP 75 HA -0.07 0.13 0.46 -0.75 4.63 4.39 1spyA31 ASP 75 HB2 0.02 0.03 0.05 -0.04 2.71 2.78 1spyA31 ASP 75 HB3 -0.00 -0.08 0.08 -0.04 2.70 2.65 1spyA31 GLU 76 H -0.03 0.08 0.08 -0.55 8.60 8.19 1spyA31 GLU 76 HA -0.10 0.15 0.61 -0.75 4.29 4.21 1spyA31 GLU 76 HB2 0.02 -0.35 0.33 -0.04 2.09 2.06 1spyA31 GLU 76 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 1spyA31 GLU 76 HG2 -0.04 0.04 -0.04 -0.04 2.34 2.25 1spyA31 GLU 76 HG3 -0.00 -0.01 0.12 -0.04 2.34 2.40 1spyA31 PHE 77 H 0.06 0.34 0.08 -0.55 8.34 8.27 1spyA31 PHE 77 HA -0.10 0.01 0.24 -0.75 4.62 4.02 1spyA31 PHE 77 HB2 -0.05 -0.08 -0.11 -0.04 3.15 2.88 1spyA31 PHE 77 HB3 -0.45 0.02 -0.17 -0.04 3.06 2.42 1spyA31 PHE 77 HD2 -0.25 -0.05 -0.12 -0.04 7.28 6.82 1spyA31 PHE 77 HE2 0.12 0.05 -0.16 -0.04 7.38 7.35 1spyA31 PHE 77 HZ 0.15 0.09 -0.17 -0.04 7.32 7.36 1spyA31 LEU 78 H -0.36 0.23 -0.69 -0.55 8.37 6.99 1spyA31 LEU 78 HA -0.85 0.04 0.33 -0.75 4.35 3.12 1spyA31 LEU 78 HB2 -0.41 0.22 0.10 -0.04 1.64 1.52 1spyA31 LEU 78 HB3 -0.35 -0.04 -0.05 -0.04 1.64 1.16 1spyA31 LEU 78 HG -1.13 -0.09 0.04 -0.04 1.64 0.42 1spyA31 LEU 78 HD13 -0.67 -0.04 0.02 -0.04 0.93 0.21 1spyA31 LEU 78 HD23 -0.54 -0.01 0.02 -0.04 0.89 0.32 1spyA31 VAL 79 H -0.23 0.29 -0.15 -0.55 8.24 7.60 1spyA31 VAL 79 HA -0.11 0.04 0.43 -0.75 4.13 3.74 1spyA31 VAL 79 HB -0.20 0.03 0.23 -0.04 2.12 2.14 1spyA31 VAL 79 HG13 -0.38 -0.03 -0.02 -0.04 0.97 0.50 1spyA31 VAL 79 HG23 -0.10 -0.02 0.08 -0.04 0.95 0.86 1spyA31 MET 80 H -0.17 0.64 -0.07 -0.55 8.47 8.32 1spyA31 MET 80 HA -0.09 -0.00 0.29 -0.75 4.52 3.96 1spyA31 MET 80 HB2 -0.04 0.06 -0.05 -0.04 2.15 2.08 1spyA31 MET 80 HB3 0.00 0.02 -0.11 -0.04 2.03 1.90 1spyA31 MET 80 HG2 -0.06 0.02 -0.01 -0.04 2.63 2.54 1spyA31 MET 80 HG3 -0.03 -0.07 -0.10 -0.04 2.56 2.33 1spyA31 MET 80 HE3 0.05 -0.02 -0.09 -0.04 2.10 2.00 1spyA31 MET 81 H -0.32 0.29 -0.84 -0.55 8.47 7.05 1spyA31 MET 81 HA -0.17 -0.02 0.50 -0.75 4.52 4.07 1spyA31 MET 81 HB2 -0.73 0.23 0.19 -0.04 2.15 1.80 1spyA31 MET 81 HB3 -0.52 0.02 -0.00 -0.04 2.03 1.48 1spyA31 MET 81 HG2 -0.48 -0.06 -0.06 -0.04 2.63 1.99 1spyA31 MET 81 HG3 -1.37 -0.03 -0.05 -0.04 2.56 1.07 1spyA31 MET 81 HE3 0.25 -0.00 -0.03 -0.04 2.10 2.28 1spyA31 VAL 82 H -0.20 0.43 0.07 -0.55 8.24 7.99 1spyA31 VAL 82 HA -0.04 0.04 0.24 -0.75 4.13 3.62 1spyA31 VAL 82 HB -0.01 -0.00 0.08 -0.04 2.12 2.15 1spyA31 VAL 82 HG13 -0.11 -0.02 0.05 -0.04 0.97 0.85 1spyA31 VAL 82 HG23 0.02 -0.02 0.03 -0.04 0.95 0.94 1spyA31 ARG 83 H -0.04 0.13 -1.05 -0.55 8.46 6.95 1spyA31 ARG 83 HA 0.05 -0.00 0.34 -0.75 4.34 3.97 1spyA31 ARG 83 HB2 -0.01 0.08 0.01 -0.04 1.90 1.94 1spyA31 ARG 83 HB3 -0.00 -0.03 0.06 -0.04 1.80 1.79 1spyA31 ARG 83 HG2 0.04 -0.05 -0.07 -0.04 1.67 1.55 1spyA31 ARG 83 HG3 0.10 0.01 -0.01 -0.04 1.67 1.73 1spyA31 ARG 83 HD2 0.08 -0.03 -0.07 -0.04 3.22 3.15 1spyA31 ARG 83 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.08 1spyA31 CYS 84 H -0.01 0.23 -0.04 -0.55 8.50 8.14 1spyA31 CYS 84 HA 0.01 -0.00 0.49 -0.75 4.58 4.32 1spyA31 CYS 84 HB2 0.01 -0.02 0.15 -0.04 2.97 3.07 1spyA31 CYS 84 HB3 0.01 0.07 0.29 -0.04 2.97 3.29 1spyA31 MET 85 H 0.02 0.05 0.10 -0.55 8.47 8.09 1spyA31 MET 85 HA 0.04 -0.08 0.26 -0.75 4.52 3.99 1spyA31 MET 85 HB2 0.01 0.32 -0.76 -0.04 2.15 1.68 1spyA31 MET 85 HB3 0.02 0.03 0.09 -0.04 2.03 2.13 1spyA31 MET 85 HG2 0.03 -0.10 -0.12 -0.04 2.63 2.41 1spyA31 MET 85 HG3 0.00 -0.00 -0.27 -0.04 2.56 2.25 1spyA31 MET 85 HE3 0.19 -0.03 -0.12 -0.04 2.10 2.10 1spyA31 LYS 86 H 0.02 -0.16 -0.49 -0.55 8.42 7.23 1spyA31 LYS 86 HA 0.02 -0.11 0.25 -0.75 4.32 3.72 1spyA31 LYS 86 HB2 0.02 -0.03 -0.72 -0.04 1.87 1.10 1spyA31 LYS 86 HB3 0.02 0.02 0.23 -0.04 1.79 2.02 1spyA31 LYS 86 HG2 0.02 -0.07 -0.02 -0.04 1.46 1.35 1spyA31 LYS 86 HG3 0.02 0.02 -0.07 -0.04 1.46 1.40 1spyA31 LYS 86 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1spyA31 LYS 86 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1spyA31 LYS 86 HE2 0.01 -0.01 -0.15 -0.04 2.99 2.80 1spyA31 LYS 86 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1spyA31 ASP 87 H 0.01 -0.04 -0.03 -0.55 8.40 7.80 1spyA31 ASP 87 HA 0.01 0.03 0.33 -0.75 4.63 4.24 1spyA31 ASP 87 HB2 0.01 -0.06 -0.25 -0.04 2.71 2.36 1spyA31 ASP 87 HB3 0.01 -0.07 0.09 -0.04 2.70 2.69 1spyA31 ASP 88 H 0.00 0.00 0.18 -0.55 8.40 8.04 1spyA31 ASP 88 HA 0.00 0.21 0.58 -0.75 4.63 4.67 1spyA31 ASP 88 HB2 -0.00 -0.10 0.15 -0.04 2.71 2.72 1spyA31 ASP 88 HB3 -0.00 0.00 0.03 -0.04 2.70 2.69 1spyA31 SER 89 H 0.01 -0.03 -0.15 -0.55 8.46 7.74 1spyA31 SER 89 HA 0.00 0.22 0.72 -0.75 4.49 4.67 1spyA31 SER 89 HB2 0.00 -0.05 0.04 -0.04 3.95 3.90 1spyA31 SER 89 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94