============================================================================= 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 78.461 3.457 5.400 -99.200 -91.000 PHE 20 1.000 67.670 -6.924 -0.159 -99.200 -91.000 PHE 24 1.000 65.570 -0.064 -6.023 -99.200 -91.000 PHE 27 1.000 57.431 -0.795 -3.724 -99.200 -91.000 PHE 74 1.000 70.010 -3.804 -6.764 -99.200 -91.000 PHE 77 1.000 66.791 -1.547 -1.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spyA17 MET 1 HA -0.01 -0.11 0.19 -0.75 4.52 3.84 1spyA17 MET 1 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.16 1spyA17 MET 1 HB3 -0.02 0.02 0.12 -0.04 2.03 2.11 1spyA17 MET 1 HG2 -0.02 -0.04 0.01 -0.04 2.63 2.54 1spyA17 MET 1 HG3 -0.01 0.00 0.01 -0.04 2.56 2.52 1spyA17 MET 1 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 1spyA17 ASP 2 H -0.00 -0.06 0.14 -0.55 8.40 7.93 1spyA17 ASP 2 HA -0.01 0.25 0.89 -0.75 4.63 5.01 1spyA17 ASP 2 HB2 0.00 -0.03 0.06 -0.04 2.71 2.70 1spyA17 ASP 2 HB3 0.01 -0.04 -0.03 -0.04 2.70 2.60 1spyA17 ASP 3 H 0.00 -0.05 0.16 -0.55 8.40 7.97 1spyA17 ASP 3 HA 0.04 0.17 0.72 -0.75 4.63 4.82 1spyA17 ASP 3 HB2 0.03 0.01 0.16 -0.04 2.71 2.87 1spyA17 ASP 3 HB3 0.09 -0.21 0.07 -0.04 2.70 2.61 1spyA17 ILE 4 H -0.13 0.16 0.18 -0.55 8.25 7.91 1spyA17 ILE 4 HA -0.16 0.23 0.64 -0.75 4.18 4.14 1spyA17 ILE 4 HB -0.31 0.10 0.04 -0.04 1.89 1.67 1spyA17 ILE 4 HG12 -1.40 -0.21 0.12 -0.04 1.49 -0.04 1spyA17 ILE 4 HG13 -1.40 0.06 -0.28 -0.04 1.21 -0.46 1spyA17 ILE 4 HG23 -0.15 0.04 -0.09 -0.04 0.93 0.68 1spyA17 ILE 4 HD13 -0.39 0.03 -0.00 -0.04 0.88 0.47 1spyA17 TYR 5 H -0.11 -0.03 0.04 -0.55 8.29 7.65 1spyA17 TYR 5 HA -0.05 0.25 0.57 -0.75 4.56 4.57 1spyA17 TYR 5 HB2 -0.03 -0.14 0.19 -0.04 3.06 3.03 1spyA17 TYR 5 HB3 -0.04 0.08 0.06 -0.04 2.98 3.03 1spyA17 TYR 5 HD2 -0.03 -0.02 0.06 -0.04 7.15 7.11 1spyA17 TYR 5 HE2 -0.02 0.07 0.01 -0.04 6.85 6.87 1spyA17 LYS 6 H 0.16 0.10 0.04 -0.55 8.42 8.16 1spyA17 LYS 6 HA 0.03 0.08 0.35 -0.75 4.32 4.02 1spyA17 LYS 6 HB2 0.06 -0.06 0.14 -0.04 1.87 1.96 1spyA17 LYS 6 HB3 0.02 0.09 -0.05 -0.04 1.79 1.81 1spyA17 LYS 6 HG2 0.01 0.04 0.03 -0.04 1.46 1.51 1spyA17 LYS 6 HG3 0.02 -0.00 0.07 -0.04 1.46 1.51 1spyA17 LYS 6 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 1spyA17 LYS 6 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 1spyA17 LYS 6 HE2 0.04 -0.05 0.05 -0.04 2.99 2.98 1spyA17 LYS 6 HE3 0.03 0.00 0.04 -0.04 2.99 3.03 1spyA17 ALA 7 H -0.01 0.08 -0.63 -0.55 8.40 7.30 1spyA17 ALA 7 HA -0.02 0.02 0.37 -0.75 4.34 3.97 1spyA17 ALA 7 HB3 -0.03 0.06 -0.02 -0.04 1.41 1.37 1spyA17 ALA 8 H -0.03 0.59 -0.64 -0.55 8.40 7.77 1spyA17 ALA 8 HA -0.06 0.07 0.48 -0.75 4.34 4.08 1spyA17 ALA 8 HB3 -0.07 0.01 0.14 -0.04 1.41 1.45 1spyA17 VAL 9 H -0.04 0.32 -0.15 -0.55 8.24 7.82 1spyA17 VAL 9 HA -0.09 0.08 0.53 -0.75 4.13 3.90 1spyA17 VAL 9 HB -0.03 0.09 0.15 -0.04 2.12 2.29 1spyA17 VAL 9 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 1spyA17 VAL 9 HG23 -0.11 -0.01 -0.05 -0.04 0.95 0.74 1spyA17 GLU 10 H -0.02 0.28 -0.07 -0.55 8.60 8.24 1spyA17 GLU 10 HA -0.00 0.05 0.40 -0.75 4.29 3.98 1spyA17 GLU 10 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 1spyA17 GLU 10 HB3 -0.00 0.00 -0.00 -0.04 1.99 1.95 1spyA17 GLU 10 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1spyA17 GLU 10 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.36 1spyA17 GLN 11 H -0.02 0.30 -0.30 -0.55 8.47 7.90 1spyA17 GLN 11 HA -0.01 -0.03 0.30 -0.75 4.36 3.86 1spyA17 GLN 11 HB2 -0.03 0.12 0.03 -0.04 2.15 2.24 1spyA17 GLN 11 HB3 -0.01 -0.07 0.00 -0.04 2.02 1.90 1spyA17 GLN 11 HG2 -0.02 -0.08 0.05 -0.04 2.40 2.32 1spyA17 GLN 11 HG3 -0.02 0.30 0.15 -0.04 2.39 2.77 1spyA17 GLN 11 HE21 -0.04 0.10 -0.10 -0.04 6.97 6.89 1spyA17 GLN 11 HE22 -0.04 -0.04 -0.03 -0.04 7.69 7.54 1spyA17 LEU 12 H -0.01 0.18 -0.89 -0.55 8.37 7.11 1spyA17 LEU 12 HA 0.02 -0.01 0.62 -0.75 4.35 4.22 1spyA17 LEU 12 HB2 -0.01 0.18 0.10 -0.04 1.64 1.87 1spyA17 LEU 12 HB3 0.04 -0.14 0.04 -0.04 1.64 1.54 1spyA17 LEU 12 HG -0.03 0.12 -0.02 -0.04 1.64 1.68 1spyA17 LEU 12 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.81 1spyA17 LEU 12 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.80 1spyA17 THR 13 H 0.03 0.03 0.20 -0.55 8.28 7.98 1spyA17 THR 13 HA 0.03 0.32 0.82 -0.75 4.39 4.80 1spyA17 THR 13 HB 0.02 -0.06 0.18 -0.04 4.32 4.42 1spyA17 THR 13 HG23 0.01 0.08 -0.04 -0.04 1.22 1.24 1spyA17 GLU 14 H 0.04 0.23 0.18 -0.55 8.60 8.51 1spyA17 GLU 14 HA 0.08 0.11 0.42 -0.75 4.29 4.15 1spyA17 GLU 14 HB2 0.04 0.06 0.17 -0.04 2.09 2.31 1spyA17 GLU 14 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 1spyA17 GLU 14 HG2 0.05 -0.02 0.02 -0.04 2.34 2.35 1spyA17 GLU 14 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 1spyA17 GLU 15 H 0.03 0.09 -0.11 -0.55 8.60 8.07 1spyA17 GLU 15 HA 0.03 0.12 0.41 -0.75 4.29 4.09 1spyA17 GLU 15 HB2 0.02 -0.05 0.13 -0.04 2.09 2.15 1spyA17 GLU 15 HB3 0.02 0.07 -0.05 -0.04 1.99 1.98 1spyA17 GLU 15 HG2 0.02 0.03 0.08 -0.04 2.34 2.43 1spyA17 GLU 15 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 1spyA17 GLN 16 H 0.04 0.05 -0.40 -0.55 8.47 7.62 1spyA17 GLN 16 HA 0.02 0.15 0.60 -0.75 4.36 4.37 1spyA17 GLN 16 HB2 0.02 0.06 0.09 -0.04 2.15 2.28 1spyA17 GLN 16 HB3 0.04 -0.13 0.19 -0.04 2.02 2.08 1spyA17 GLN 16 HG2 0.09 0.03 -0.08 -0.04 2.40 2.40 1spyA17 GLN 16 HG3 0.06 -0.03 -0.22 -0.04 2.39 2.16 1spyA17 GLN 16 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 1spyA17 GLN 16 HE22 0.03 0.05 -0.01 -0.04 7.69 7.71 1spyA17 LYS 17 H 0.10 0.58 -0.00 -0.55 8.42 8.55 1spyA17 LYS 17 HA 0.27 0.01 0.38 -0.75 4.32 4.23 1spyA17 LYS 17 HB2 0.16 0.08 0.15 -0.04 1.87 2.22 1spyA17 LYS 17 HB3 0.37 -0.06 0.00 -0.04 1.79 2.07 1spyA17 LYS 17 HG2 0.03 -0.05 0.01 -0.04 1.46 1.41 1spyA17 LYS 17 HG3 0.09 -0.04 -0.02 -0.04 1.46 1.46 1spyA17 LYS 17 HD2 0.04 0.17 -0.18 -0.04 1.69 1.67 1spyA17 LYS 17 HD3 0.10 -0.02 -0.39 -0.04 1.68 1.33 1spyA17 LYS 17 HE2 0.18 -0.05 -0.08 -0.04 2.99 3.00 1spyA17 LYS 17 HE3 0.24 -0.07 -0.05 -0.04 2.99 3.08 1spyA17 ASN 18 H 0.11 0.25 -0.75 -0.55 8.53 7.59 1spyA17 ASN 18 HA 0.13 0.00 0.34 -0.75 4.76 4.48 1spyA17 ASN 18 HB2 0.06 0.22 0.06 -0.04 2.88 3.18 1spyA17 ASN 18 HB3 0.05 0.00 -0.05 -0.04 2.79 2.76 1spyA17 ASN 18 HD21 0.04 -0.02 0.03 -0.04 7.03 7.03 1spyA17 ASN 18 HD22 0.03 -0.07 -0.05 -0.04 7.74 7.62 1spyA17 GLU 19 H 0.05 0.33 -0.22 -0.55 8.60 8.22 1spyA17 GLU 19 HA 0.04 0.05 0.37 -0.75 4.29 3.99 1spyA17 GLU 19 HB2 -0.05 0.01 0.13 -0.04 2.09 2.14 1spyA17 GLU 19 HB3 -0.14 0.12 0.17 -0.04 1.99 2.10 1spyA17 GLU 19 HG2 -0.09 -0.03 -0.19 -0.04 2.34 1.99 1spyA17 GLU 19 HG3 -0.09 0.01 -0.00 -0.04 2.34 2.22 1spyA17 PHE 20 H 0.14 0.25 -0.19 -0.55 8.34 7.99 1spyA17 PHE 20 HA 0.24 0.08 0.33 -0.75 4.62 4.52 1spyA17 PHE 20 HB2 0.11 0.06 0.15 -0.04 3.15 3.43 1spyA17 PHE 20 HB3 0.17 -0.04 -0.05 -0.04 3.06 3.09 1spyA17 PHE 20 HD2 0.15 -0.01 -0.03 -0.04 7.28 7.35 1spyA17 PHE 20 HE2 0.03 0.03 -0.05 -0.04 7.38 7.35 1spyA17 PHE 20 HZ -0.05 0.03 -0.06 -0.04 7.32 7.20 1spyA17 LYS 21 H 0.47 0.66 -0.18 -0.55 8.42 8.82 1spyA17 LYS 21 HA 0.50 -0.07 0.40 -0.75 4.32 4.39 1spyA17 LYS 21 HB2 0.29 0.08 0.12 -0.04 1.87 2.33 1spyA17 LYS 21 HB3 0.15 0.17 0.12 -0.04 1.79 2.19 1spyA17 LYS 21 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 1spyA17 LYS 21 HG3 -0.39 -0.06 0.05 -0.04 1.46 1.02 1spyA17 LYS 21 HD2 -0.10 -0.01 -0.02 -0.04 1.69 1.52 1spyA17 LYS 21 HD3 0.00 0.05 -0.03 -0.04 1.68 1.65 1spyA17 LYS 21 HE2 -0.17 -0.03 0.00 -0.04 2.99 2.75 1spyA17 LYS 21 HE3 -0.07 0.00 -0.01 -0.04 2.99 2.87 1spyA17 ALA 22 H 0.20 0.51 -0.36 -0.55 8.40 8.21 1spyA17 ALA 22 HA 0.11 0.01 0.48 -0.75 4.34 4.18 1spyA17 ALA 22 HB3 0.08 0.04 0.11 -0.04 1.41 1.60 1spyA17 ALA 23 H 0.29 0.37 -0.47 -0.55 8.40 8.04 1spyA17 ALA 23 HA 0.20 0.15 0.79 -0.75 4.34 4.73 1spyA17 ALA 23 HB3 0.25 0.01 0.05 -0.04 1.41 1.67 1spyA17 PHE 24 H 0.42 0.25 -0.10 -0.55 8.34 8.36 1spyA17 PHE 24 HA 0.03 0.16 0.74 -0.75 4.62 4.80 1spyA17 PHE 24 HB2 -0.03 0.01 -0.08 -0.04 3.15 3.01 1spyA17 PHE 24 HB3 0.33 0.05 0.08 -0.04 3.06 3.48 1spyA17 PHE 24 HD2 -0.50 0.05 -0.30 -0.04 7.28 6.49 1spyA17 PHE 24 HE2 0.01 0.04 -0.23 -0.04 7.38 7.16 1spyA17 PHE 24 HZ 0.08 0.04 0.23 -0.04 7.32 7.63 1spyA17 ASP 25 H 0.36 0.50 0.09 -0.55 8.40 8.79 1spyA17 ASP 25 HA 0.14 0.01 0.32 -0.75 4.63 4.35 1spyA17 ASP 25 HB2 0.17 0.41 0.24 -0.04 2.71 3.50 1spyA17 ASP 25 HB3 0.06 0.02 -0.06 -0.04 2.70 2.67 1spyA17 ILE 26 H 0.03 0.12 -0.83 -0.55 8.25 7.02 1spyA17 ILE 26 HA -0.24 0.07 0.34 -0.75 4.18 3.59 1spyA17 ILE 26 HB -0.20 0.09 -0.20 -0.04 1.89 1.54 1spyA17 ILE 26 HG12 -0.11 -0.05 -0.04 -0.04 1.49 1.24 1spyA17 ILE 26 HG13 -0.00 0.07 -0.12 -0.04 1.21 1.12 1spyA17 ILE 26 HG23 -0.84 -0.01 -0.00 -0.04 0.93 0.04 1spyA17 ILE 26 HD13 -0.02 0.04 0.05 -0.04 0.88 0.90 1spyA17 PHE 27 H -0.12 0.40 -0.79 -0.55 8.34 7.27 1spyA17 PHE 27 HA -0.12 0.18 0.80 -0.75 4.62 4.72 1spyA17 PHE 27 HB2 -0.35 0.10 -0.00 -0.04 3.15 2.86 1spyA17 PHE 27 HB3 -0.20 -0.13 0.16 -0.04 3.06 2.85 1spyA17 PHE 27 HD2 -0.12 0.01 -0.09 -0.04 7.28 7.04 1spyA17 PHE 27 HE2 -0.03 0.03 -0.05 -0.04 7.38 7.29 1spyA17 PHE 27 HZ -0.02 0.01 -0.09 -0.04 7.32 7.18 1spyA17 VAL 28 H -0.13 0.36 -0.26 -0.55 8.24 7.67 1spyA17 VAL 28 HA -0.11 0.38 0.46 -0.75 4.13 4.11 1spyA17 VAL 28 HB -0.03 0.06 -0.00 -0.04 2.12 2.10 1spyA17 VAL 28 HG13 0.04 0.04 -0.03 -0.04 0.97 0.98 1spyA17 VAL 28 HG23 -0.12 -0.01 -0.20 -0.04 0.95 0.58 1spyA17 LEU 29 H -0.05 0.05 -0.61 -0.55 8.37 7.22 1spyA17 LEU 29 HA -0.03 0.00 0.37 -0.75 4.35 3.94 1spyA17 LEU 29 HB2 -0.02 0.01 0.05 -0.04 1.64 1.63 1spyA17 LEU 29 HB3 -0.05 0.02 0.05 -0.04 1.64 1.61 1spyA17 LEU 29 HG -0.01 0.03 0.09 -0.04 1.64 1.71 1spyA17 LEU 29 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1spyA17 LEU 29 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 1spyA17 GLY 30 H -0.01 0.17 0.23 -0.55 8.43 8.28 1spyA17 GLY 30 HA2 -0.00 -0.05 0.39 -0.51 4.01 3.83 1spyA17 GLY 30 HA3 -0.00 0.14 0.72 -0.51 4.01 4.35 1spyA17 ALA 31 H 0.01 0.24 0.16 -0.55 8.40 8.25 1spyA17 ALA 31 HA 0.02 0.12 0.33 -0.75 4.34 4.05 1spyA17 ALA 31 HB3 0.03 0.01 -0.09 -0.04 1.41 1.31 1spyA17 GLU 32 H 0.03 0.16 0.05 -0.55 8.60 8.30 1spyA17 GLU 32 HA 0.02 0.10 0.35 -0.75 4.29 4.01 1spyA17 GLU 32 HB2 0.03 0.05 0.09 -0.04 2.09 2.22 1spyA17 GLU 32 HB3 0.04 -0.14 0.03 -0.04 1.99 1.88 1spyA17 GLU 32 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 1spyA17 GLU 32 HG3 0.02 0.04 -0.23 -0.04 2.34 2.13 1spyA17 ASP 33 H 0.04 -0.15 -0.27 -0.55 8.40 7.47 1spyA17 ASP 33 HA 0.02 0.13 0.31 -0.75 4.63 4.34 1spyA17 ASP 33 HB2 0.02 -0.08 -0.68 -0.04 2.71 1.92 1spyA17 ASP 33 HB3 0.02 -0.04 0.13 -0.04 2.70 2.77 1spyA17 GLY 34 H 0.06 -0.09 0.04 -0.55 8.43 7.89 1spyA17 GLY 34 HA2 0.10 0.10 0.26 -0.51 4.01 3.96 1spyA17 GLY 34 HA3 0.09 0.17 0.78 -0.51 4.01 4.54 1spyA17 CYS 35 H 0.08 0.03 0.14 -0.55 8.50 8.21 1spyA17 CYS 35 HA 0.43 0.21 0.92 -0.75 4.58 5.39 1spyA17 CYS 35 HB2 0.08 -0.06 -0.06 -0.04 2.97 2.88 1spyA17 CYS 35 HB3 0.14 0.08 -0.32 -0.04 2.97 2.83 1spyA17 ILE 36 H 0.02 0.43 0.26 -0.55 8.25 8.41 1spyA17 ILE 36 HA -0.11 0.40 1.00 -0.75 4.18 4.71 1spyA17 ILE 36 HB -0.21 0.03 0.16 -0.04 1.89 1.82 1spyA17 ILE 36 HG12 -0.22 0.04 0.05 -0.04 1.49 1.32 1spyA17 ILE 36 HG13 -0.11 -0.15 -0.27 -0.04 1.21 0.64 1spyA17 ILE 36 HG23 -1.07 -0.09 -0.41 -0.04 0.93 -0.69 1spyA17 ILE 36 HD13 -0.34 -0.01 -0.09 -0.04 0.88 0.40 1spyA17 SER 37 H -0.04 0.26 0.23 -0.55 8.46 8.36 1spyA17 SER 37 HA -0.01 0.26 0.76 -0.75 4.49 4.75 1spyA17 SER 37 HB2 -0.01 0.20 0.18 -0.04 3.95 4.28 1spyA17 SER 37 HB3 -0.02 -0.14 0.12 -0.04 3.93 3.85 1spyA17 THR 38 H -0.01 0.54 0.30 -0.55 8.28 8.56 1spyA17 THR 38 HA -0.01 0.01 0.34 -0.75 4.39 3.98 1spyA17 THR 38 HB -0.00 -0.01 0.01 -0.04 4.32 4.28 1spyA17 THR 38 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 1spyA17 LYS 39 H -0.02 0.15 -0.17 -0.55 8.42 7.82 1spyA17 LYS 39 HA -0.03 0.04 0.36 -0.75 4.32 3.94 1spyA17 LYS 39 HB2 -0.02 0.05 0.09 -0.04 1.87 1.96 1spyA17 LYS 39 HB3 -0.01 -0.00 0.11 -0.04 1.79 1.84 1spyA17 LYS 39 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 1spyA17 LYS 39 HG3 -0.02 -0.05 -0.15 -0.04 1.46 1.19 1spyA17 LYS 39 HD2 -0.00 0.02 -0.18 -0.04 1.69 1.50 1spyA17 LYS 39 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.60 1spyA17 LYS 39 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1spyA17 LYS 39 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1spyA17 GLU 40 H -0.06 0.52 -0.71 -0.55 8.60 7.80 1spyA17 GLU 40 HA -0.13 0.10 0.64 -0.75 4.29 4.14 1spyA17 GLU 40 HB2 -0.12 0.17 0.21 -0.04 2.09 2.31 1spyA17 GLU 40 HB3 -0.15 0.01 0.09 -0.04 1.99 1.89 1spyA17 GLU 40 HG2 -0.02 -0.15 -0.06 -0.04 2.34 2.07 1spyA17 GLU 40 HG3 0.00 -0.10 0.18 -0.04 2.34 2.38 1spyA17 LEU 41 H -0.12 0.35 0.04 -0.55 8.37 8.09 1spyA17 LEU 41 HA -0.22 0.02 0.29 -0.75 4.35 3.69 1spyA17 LEU 41 HB2 -0.05 0.06 0.18 -0.04 1.64 1.78 1spyA17 LEU 41 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.56 1spyA17 LEU 41 HG -0.04 -0.03 -0.02 -0.04 1.64 1.50 1spyA17 LEU 41 HD13 0.13 -0.01 -0.07 -0.04 0.93 0.93 1spyA17 LEU 41 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 1spyA17 GLY 42 H -0.08 0.21 -0.55 -0.55 8.43 7.47 1spyA17 GLY 42 HA2 -0.03 0.03 0.31 -0.51 4.01 3.81 1spyA17 GLY 42 HA3 -0.05 0.06 0.26 -0.51 4.01 3.76 1spyA17 LYS 43 H -0.15 0.25 -0.06 -0.55 8.42 7.91 1spyA17 LYS 43 HA -0.08 0.02 0.37 -0.75 4.32 3.88 1spyA17 LYS 43 HB2 -0.40 0.09 0.13 -0.04 1.87 1.65 1spyA17 LYS 43 HB3 -0.12 0.00 0.04 -0.04 1.79 1.67 1spyA17 LYS 43 HG2 -0.09 0.01 0.16 -0.04 1.46 1.49 1spyA17 LYS 43 HG3 -0.04 -0.00 0.08 -0.04 1.46 1.46 1spyA17 LYS 43 HD2 -0.02 0.03 0.04 -0.04 1.69 1.70 1spyA17 LYS 43 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.52 1spyA17 LYS 43 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1spyA17 LYS 43 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1spyA17 VAL 44 H -0.38 0.37 -0.31 -0.55 8.24 7.37 1spyA17 VAL 44 HA -0.17 0.06 0.41 -0.75 4.13 3.67 1spyA17 VAL 44 HB -0.31 0.00 0.10 -0.04 2.12 1.87 1spyA17 VAL 44 HG13 -0.10 -0.03 -0.11 -0.04 0.97 0.70 1spyA17 VAL 44 HG23 -0.85 0.04 -0.03 -0.04 0.95 0.07 1spyA17 MET 45 H -0.05 0.70 -0.18 -0.55 8.47 8.39 1spyA17 MET 45 HA 0.14 0.01 0.47 -0.75 4.52 4.39 1spyA17 MET 45 HB2 0.01 0.20 0.23 -0.04 2.15 2.54 1spyA17 MET 45 HB3 0.05 -0.07 -0.03 -0.04 2.03 1.94 1spyA17 MET 45 HG2 0.15 -0.07 -0.09 -0.04 2.63 2.58 1spyA17 MET 45 HG3 0.03 0.01 -0.25 -0.04 2.56 2.32 1spyA17 MET 45 HE3 0.08 0.01 -0.10 -0.04 2.10 2.05 1spyA17 ARG 46 H -0.00 0.56 0.07 -0.55 8.46 8.53 1spyA17 ARG 46 HA 0.03 0.08 0.65 -0.75 4.34 4.34 1spyA17 ARG 46 HB2 0.01 -0.05 0.19 -0.04 1.90 2.01 1spyA17 ARG 46 HB3 0.01 0.01 0.16 -0.04 1.80 1.94 1spyA17 ARG 46 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1spyA17 ARG 46 HG3 -0.02 0.21 0.07 -0.04 1.67 1.89 1spyA17 ARG 46 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.09 1spyA17 ARG 46 HD3 0.01 0.01 -0.14 -0.04 3.22 3.05 1spyA17 MET 47 H 0.03 0.15 -1.03 -0.55 8.47 7.07 1spyA17 MET 47 HA 0.04 0.05 0.51 -0.75 4.52 4.36 1spyA17 MET 47 HB2 0.03 0.11 0.17 -0.04 2.15 2.42 1spyA17 MET 47 HB3 0.08 -0.05 -0.03 -0.04 2.03 1.99 1spyA17 MET 47 HG2 0.08 -0.07 0.05 -0.04 2.63 2.64 1spyA17 MET 47 HG3 0.03 0.05 0.01 -0.04 2.56 2.61 1spyA17 MET 47 HE3 0.19 0.00 0.02 -0.04 2.10 2.27 1spyA17 LEU 48 H 0.08 0.28 -0.11 -0.55 8.37 8.08 1spyA17 LEU 48 HA 0.03 0.11 0.64 -0.75 4.35 4.38 1spyA17 LEU 48 HB2 0.14 0.09 0.11 -0.04 1.64 1.94 1spyA17 LEU 48 HB3 0.05 -0.03 -0.04 -0.04 1.64 1.58 1spyA17 LEU 48 HG 0.00 0.02 -0.02 -0.04 1.64 1.60 1spyA17 LEU 48 HD13 0.19 0.04 -0.06 -0.04 0.93 1.06 1spyA17 LEU 48 HD23 -0.15 -0.03 -0.05 -0.04 0.89 0.63 1spyA17 GLY 49 H 0.05 0.06 -0.14 -0.55 8.43 7.84 1spyA17 GLY 49 HA2 0.02 0.04 0.18 -0.51 4.01 3.75 1spyA17 GLY 49 HA3 0.02 0.14 0.82 -0.51 4.01 4.49 1spyA17 GLN 50 H 0.04 0.11 0.24 -0.55 8.47 8.31 1spyA17 GLN 50 HA 0.03 0.18 0.85 -0.75 4.36 4.67 1spyA17 GLN 50 HB2 0.06 0.23 -0.03 -0.04 2.15 2.37 1spyA17 GLN 50 HB3 0.04 -0.08 -0.22 -0.04 2.02 1.71 1spyA17 GLN 50 HG2 0.05 -0.02 -0.07 -0.04 2.40 2.33 1spyA17 GLN 50 HG3 0.03 -0.04 0.01 -0.04 2.39 2.35 1spyA17 GLN 50 HE21 0.08 -0.06 -0.26 -0.04 6.97 6.70 1spyA17 GLN 50 HE22 0.05 0.01 -0.22 -0.04 7.69 7.49 1spyA17 ASN 51 H 0.02 0.15 -0.01 -0.55 8.53 8.14 1spyA17 ASN 51 HA 0.01 0.19 0.77 -0.75 4.76 4.98 1spyA17 ASN 51 HB2 0.01 -0.01 0.09 -0.04 2.88 2.93 1spyA17 ASN 51 HB3 0.01 -0.02 0.11 -0.04 2.79 2.84 1spyA17 ASN 51 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1spyA17 ASN 51 HD22 0.01 -0.00 -0.16 -0.04 7.74 7.55 1spyA17 PRO 52 HA 0.01 0.06 0.49 -0.51 4.44 4.49 1spyA17 PRO 52 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 1spyA17 PRO 52 HB3 0.02 0.08 0.05 -0.04 2.02 2.12 1spyA17 PRO 52 HG2 0.01 0.00 0.01 -0.04 2.03 2.01 1spyA17 PRO 52 HG3 0.03 0.06 -0.04 -0.04 2.03 2.03 1spyA17 PRO 52 HD2 0.01 0.20 -0.24 -0.04 3.68 3.61 1spyA17 PRO 52 HD3 0.02 -0.01 -0.22 -0.04 3.65 3.41 1spyA17 THR 53 H 0.01 0.11 0.19 -0.55 8.28 8.04 1spyA17 THR 53 HA 0.00 0.17 0.44 -0.75 4.39 4.25 1spyA17 THR 53 HB 0.00 -0.25 -0.01 -0.04 4.32 4.03 1spyA17 THR 53 HG23 0.00 0.03 0.09 -0.04 1.22 1.30 1spyA17 PRO 54 HA -0.00 0.13 0.48 -0.51 4.44 4.54 1spyA17 PRO 54 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 1spyA17 PRO 54 HB3 -0.01 0.09 0.12 -0.04 2.02 2.19 1spyA17 PRO 54 HG2 -0.00 -0.02 0.15 -0.04 2.03 2.12 1spyA17 PRO 54 HG3 -0.00 0.12 0.11 -0.04 2.03 2.22 1spyA17 PRO 54 HD2 0.00 0.08 0.26 -0.04 3.68 3.98 1spyA17 PRO 54 HD3 -0.00 0.27 0.23 -0.04 3.65 4.11 1spyA17 GLU 55 H 0.00 0.20 0.00 -0.55 8.60 8.26 1spyA17 GLU 55 HA 0.00 0.07 0.34 -0.75 4.29 3.95 1spyA17 GLU 55 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 1spyA17 GLU 55 HB3 0.00 -0.01 0.04 -0.04 1.99 1.97 1spyA17 GLU 55 HG2 0.00 0.02 -0.12 -0.04 2.34 2.20 1spyA17 GLU 55 HG3 0.00 0.01 0.03 -0.04 2.34 2.35 1spyA17 GLU 56 H 0.00 0.02 -0.74 -0.55 8.60 7.34 1spyA17 GLU 56 HA 0.00 0.13 0.49 -0.75 4.29 4.16 1spyA17 GLU 56 HB2 0.01 0.12 0.04 -0.04 2.09 2.22 1spyA17 GLU 56 HB3 0.01 0.07 -0.03 -0.04 1.99 1.99 1spyA17 GLU 56 HG2 0.00 -0.11 -0.13 -0.04 2.34 2.06 1spyA17 GLU 56 HG3 0.00 0.00 0.02 -0.04 2.34 2.32 1spyA17 LEU 57 H 0.00 0.35 -0.12 -0.55 8.37 8.06 1spyA17 LEU 57 HA 0.01 0.05 0.32 -0.75 4.35 3.98 1spyA17 LEU 57 HB2 0.00 0.15 0.25 -0.04 1.64 2.00 1spyA17 LEU 57 HB3 0.00 -0.06 0.07 -0.04 1.64 1.61 1spyA17 LEU 57 HG -0.00 -0.01 -0.03 -0.04 1.64 1.56 1spyA17 LEU 57 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1spyA17 LEU 57 HD23 0.01 0.03 -0.06 -0.04 0.89 0.82 1spyA17 GLN 58 H 0.00 0.37 -0.09 -0.55 8.47 8.20 1spyA17 GLN 58 HA 0.00 -0.07 0.32 -0.75 4.36 3.86 1spyA17 GLN 58 HB2 0.00 0.10 0.06 -0.04 2.15 2.27 1spyA17 GLN 58 HB3 0.00 0.08 -0.09 -0.04 2.02 1.96 1spyA17 GLN 58 HG2 -0.00 -0.08 0.04 -0.04 2.40 2.32 1spyA17 GLN 58 HG3 -0.00 0.03 0.01 -0.04 2.39 2.39 1spyA17 GLN 58 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.91 1spyA17 GLN 58 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1spyA17 GLU 59 H 0.00 0.23 -0.92 -0.55 8.60 7.37 1spyA17 GLU 59 HA 0.00 -0.02 0.40 -0.75 4.29 3.92 1spyA17 GLU 59 HB2 0.00 0.05 0.22 -0.04 2.09 2.33 1spyA17 GLU 59 HB3 0.01 0.06 0.07 -0.04 1.99 2.08 1spyA17 GLU 59 HG2 0.00 -0.04 0.12 -0.04 2.34 2.38 1spyA17 GLU 59 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 1spyA17 MET 60 H 0.01 0.90 -0.04 -0.55 8.47 8.79 1spyA17 MET 60 HA 0.00 0.12 0.69 -0.75 4.52 4.58 1spyA17 MET 60 HB2 0.01 0.11 0.19 -0.04 2.15 2.43 1spyA17 MET 60 HB3 0.01 -0.09 -0.01 -0.04 2.03 1.91 1spyA17 MET 60 HG2 0.01 0.01 -0.07 -0.04 2.63 2.54 1spyA17 MET 60 HG3 0.01 0.08 -0.06 -0.04 2.56 2.55 1spyA17 MET 60 HE3 0.02 0.00 -0.09 -0.04 2.10 1.99 1spyA17 ILE 61 H 0.01 0.48 0.00 -0.55 8.25 8.19 1spyA17 ILE 61 HA 0.01 -0.05 0.38 -0.75 4.18 3.76 1spyA17 ILE 61 HB 0.00 0.14 0.09 -0.04 1.89 2.08 1spyA17 ILE 61 HG12 0.02 -0.07 -0.05 -0.04 1.49 1.34 1spyA17 ILE 61 HG13 0.02 0.02 -0.06 -0.04 1.21 1.14 1spyA17 ILE 61 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1spyA17 ILE 61 HD13 0.01 0.00 -0.29 -0.04 0.88 0.55 1spyA17 ASP 62 H -0.00 0.43 -0.47 -0.55 8.40 7.82 1spyA17 ASP 62 HA -0.00 0.03 0.28 -0.75 4.63 4.18 1spyA17 ASP 62 HB2 -0.00 0.19 0.09 -0.04 2.71 2.95 1spyA17 ASP 62 HB3 -0.01 0.06 -0.07 -0.04 2.70 2.64 1spyA17 GLU 63 H -0.01 0.29 -0.46 -0.55 8.60 7.87 1spyA17 GLU 63 HA -0.03 0.14 0.67 -0.75 4.29 4.32 1spyA17 GLU 63 HB2 -0.03 0.00 0.04 -0.04 2.09 2.06 1spyA17 GLU 63 HB3 -0.03 0.11 0.13 -0.04 1.99 2.16 1spyA17 GLU 63 HG2 -0.08 0.00 -0.23 -0.04 2.34 1.99 1spyA17 GLU 63 HG3 -0.08 -0.05 -0.01 -0.04 2.34 2.17 1spyA17 VAL 64 H -0.02 0.32 -0.08 -0.55 8.24 7.91 1spyA17 VAL 64 HA -0.05 0.10 0.60 -0.75 4.13 4.03 1spyA17 VAL 64 HB -0.00 -0.09 0.12 -0.04 2.12 2.11 1spyA17 VAL 64 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 1spyA17 VAL 64 HG23 -0.03 -0.00 -0.12 -0.04 0.95 0.76 1spyA17 ASP 65 H -0.00 0.69 0.10 -0.55 8.40 8.63 1spyA17 ASP 65 HA 0.01 0.03 0.76 -0.75 4.63 4.67 1spyA17 ASP 65 HB2 0.01 0.24 0.18 -0.04 2.71 3.10 1spyA17 ASP 65 HB3 0.01 -0.21 0.28 -0.04 2.70 2.74 1spyA17 GLU 66 H -0.01 0.34 -0.70 -0.55 8.60 7.68 1spyA17 GLU 66 HA -0.01 0.17 0.40 -0.75 4.29 4.10 1spyA17 GLU 66 HB2 -0.02 0.11 -0.03 -0.04 2.09 2.11 1spyA17 GLU 66 HB3 -0.01 -0.04 -0.07 -0.04 1.99 1.83 1spyA17 GLU 66 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.29 1spyA17 GLU 66 HG3 -0.01 0.17 0.13 -0.04 2.34 2.59 1spyA17 ASP 67 H -0.00 -0.04 -0.25 -0.55 8.40 7.56 1spyA17 ASP 67 HA 0.00 0.18 0.51 -0.75 4.63 4.57 1spyA17 ASP 67 HB2 -0.00 0.08 -0.35 -0.04 2.71 2.39 1spyA17 ASP 67 HB3 -0.00 -0.03 -0.06 -0.04 2.70 2.57 1spyA17 GLY 68 H 0.00 -0.05 -0.12 -0.55 8.43 7.73 1spyA17 GLY 68 HA2 0.01 0.20 0.69 -0.51 4.01 4.40 1spyA17 GLY 68 HA3 0.02 -0.03 0.39 -0.51 4.01 3.87 1spyA17 SER 69 H 0.02 -0.05 0.13 -0.55 8.46 8.01 1spyA17 SER 69 HA 0.01 0.13 0.26 -0.75 4.49 4.14 1spyA17 SER 69 HB2 0.02 -0.06 -0.70 -0.04 3.95 3.16 1spyA17 SER 69 HB3 0.02 -0.05 0.11 -0.04 3.93 3.97 1spyA17 GLY 70 H 0.01 0.17 0.15 -0.55 8.43 8.21 1spyA17 GLY 70 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 1spyA17 GLY 70 HA3 0.01 0.08 0.40 -0.51 4.01 3.98 1spyA17 THR 71 H 0.02 -0.06 -0.42 -0.55 8.28 7.28 1spyA17 THR 71 HA 0.02 0.14 0.88 -0.75 4.39 4.67 1spyA17 THR 71 HB 0.04 -0.04 -0.12 -0.04 4.32 4.15 1spyA17 THR 71 HG23 0.01 0.11 -0.10 -0.04 1.22 1.20 1spyA17 VAL 72 H 0.06 0.42 0.18 -0.55 8.24 8.35 1spyA17 VAL 72 HA 0.11 0.12 0.87 -0.75 4.13 4.47 1spyA17 VAL 72 HB 0.24 -0.02 -0.03 -0.04 2.12 2.26 1spyA17 VAL 72 HG13 0.08 0.00 -0.19 -0.04 0.97 0.83 1spyA17 VAL 72 HG23 0.09 0.01 -0.02 -0.04 0.95 0.99 1spyA17 ASP 73 H 0.15 0.01 0.18 -0.55 8.40 8.19 1spyA17 ASP 73 HA 0.44 0.38 0.93 -0.75 4.63 5.63 1spyA17 ASP 73 HB2 0.13 0.06 -0.05 -0.04 2.71 2.80 1spyA17 ASP 73 HB3 0.10 -0.18 0.10 -0.04 2.70 2.68 1spyA17 PHE 74 H 0.07 0.29 0.16 -0.55 8.34 8.31 1spyA17 PHE 74 HA -0.32 0.10 0.38 -0.75 4.62 4.02 1spyA17 PHE 74 HB2 -0.19 0.05 0.18 -0.04 3.15 3.14 1spyA17 PHE 74 HB3 -0.11 0.05 -0.03 -0.04 3.06 2.93 1spyA17 PHE 74 HD2 -0.48 -0.01 -0.05 -0.04 7.28 6.70 1spyA17 PHE 74 HE2 0.00 0.01 -0.11 -0.04 7.38 7.24 1spyA17 PHE 74 HZ 0.10 0.14 0.03 -0.04 7.32 7.54 1spyA17 ASP 75 H 0.08 0.04 -0.21 -0.55 8.40 7.76 1spyA17 ASP 75 HA -0.03 0.15 0.40 -0.75 4.63 4.39 1spyA17 ASP 75 HB2 0.04 -0.01 0.09 -0.04 2.71 2.79 1spyA17 ASP 75 HB3 0.02 -0.00 -0.00 -0.04 2.70 2.68 1spyA17 GLU 76 H 0.04 -0.07 -0.17 -0.55 8.60 7.86 1spyA17 GLU 76 HA -0.01 0.15 0.46 -0.75 4.29 4.14 1spyA17 GLU 76 HB2 0.10 -0.32 0.23 -0.04 2.09 2.05 1spyA17 GLU 76 HB3 0.05 0.08 0.00 -0.04 1.99 2.09 1spyA17 GLU 76 HG2 0.01 0.15 0.03 -0.04 2.34 2.49 1spyA17 GLU 76 HG3 0.02 -0.09 0.00 -0.04 2.34 2.24 1spyA17 PHE 77 H 0.18 0.44 -0.02 -0.55 8.34 8.39 1spyA17 PHE 77 HA -0.01 0.01 0.26 -0.75 4.62 4.12 1spyA17 PHE 77 HB2 0.22 -0.04 -0.06 -0.04 3.15 3.23 1spyA17 PHE 77 HB3 -0.23 0.03 0.07 -0.04 3.06 2.88 1spyA17 PHE 77 HD2 -0.22 -0.05 -0.09 -0.04 7.28 6.87 1spyA17 PHE 77 HE2 -0.04 0.02 -0.15 -0.04 7.38 7.17 1spyA17 PHE 77 HZ 0.09 0.09 -0.14 -0.04 7.32 7.32 1spyA17 LEU 78 H -0.34 0.33 -0.27 -0.55 8.37 7.55 1spyA17 LEU 78 HA -0.92 0.00 0.29 -0.75 4.35 2.97 1spyA17 LEU 78 HB2 -0.32 0.23 0.12 -0.04 1.64 1.63 1spyA17 LEU 78 HB3 -0.31 -0.02 -0.07 -0.04 1.64 1.19 1spyA17 LEU 78 HG -0.90 -0.09 0.08 -0.04 1.64 0.69 1spyA17 LEU 78 HD13 -0.48 -0.04 -0.00 -0.04 0.93 0.37 1spyA17 LEU 78 HD23 -0.51 -0.00 -0.00 -0.04 0.89 0.33 1spyA17 VAL 79 H -0.16 0.30 -0.43 -0.55 8.24 7.40 1spyA17 VAL 79 HA -0.04 -0.02 0.36 -0.75 4.13 3.69 1spyA17 VAL 79 HB -0.03 0.18 0.16 -0.04 2.12 2.38 1spyA17 VAL 79 HG13 0.11 -0.04 -0.02 -0.04 0.97 0.99 1spyA17 VAL 79 HG23 -0.02 -0.05 0.06 -0.04 0.95 0.89 1spyA17 MET 80 H -0.11 0.53 -0.17 -0.55 8.47 8.17 1spyA17 MET 80 HA -0.01 -0.00 0.34 -0.75 4.52 4.09 1spyA17 MET 80 HB2 0.03 0.19 0.19 -0.04 2.15 2.52 1spyA17 MET 80 HB3 0.06 -0.03 -0.07 -0.04 2.03 1.94 1spyA17 MET 80 HG2 0.02 0.00 -0.06 -0.04 2.63 2.56 1spyA17 MET 80 HG3 0.08 -0.09 -0.13 -0.04 2.56 2.37 1spyA17 MET 80 HE3 0.05 -0.03 -0.12 -0.04 2.10 1.95 1spyA17 MET 81 H -0.35 0.46 -0.34 -0.55 8.47 7.69 1spyA17 MET 81 HA -0.12 0.06 0.44 -0.75 4.52 4.15 1spyA17 MET 81 HB2 -0.73 0.08 0.12 -0.04 2.15 1.58 1spyA17 MET 81 HB3 -0.33 0.00 -0.01 -0.04 2.03 1.66 1spyA17 MET 81 HG2 -0.32 -0.02 -0.08 -0.04 2.63 2.17 1spyA17 MET 81 HG3 -0.66 -0.03 -0.06 -0.04 2.56 1.77 1spyA17 MET 81 HE3 0.34 0.01 -0.06 -0.04 2.10 2.34 1spyA17 VAL 82 H -0.19 0.53 0.06 -0.55 8.24 8.09 1spyA17 VAL 82 HA -0.07 0.01 0.41 -0.75 4.13 3.72 1spyA17 VAL 82 HB -0.08 -0.00 0.12 -0.04 2.12 2.11 1spyA17 VAL 82 HG13 -0.14 0.05 0.01 -0.04 0.97 0.86 1spyA17 VAL 82 HG23 -0.05 0.02 -0.00 -0.04 0.95 0.87 1spyA17 ARG 83 H -0.05 0.28 -0.71 -0.55 8.46 7.42 1spyA17 ARG 83 HA -0.01 0.03 0.48 -0.75 4.34 4.08 1spyA17 ARG 83 HB2 0.09 -0.02 0.05 -0.04 1.90 1.98 1spyA17 ARG 83 HB3 0.01 0.09 0.07 -0.04 1.80 1.94 1spyA17 ARG 83 HG2 0.06 -0.10 -0.02 -0.04 1.67 1.56 1spyA17 ARG 83 HG3 0.03 0.04 -0.08 -0.04 1.67 1.63 1spyA17 ARG 83 HD2 0.04 0.07 0.14 -0.04 3.22 3.43 1spyA17 ARG 83 HD3 0.15 -0.06 0.03 -0.04 3.22 3.31 1spyA17 CYS 84 H -0.03 0.34 -0.42 -0.55 8.50 7.85 1spyA17 CYS 84 HA -0.00 0.17 0.83 -0.75 4.58 4.82 1spyA17 CYS 84 HB2 -0.00 0.10 0.09 -0.04 2.97 3.12 1spyA17 CYS 84 HB3 0.01 -0.10 0.10 -0.04 2.97 2.93 1spyA17 MET 85 H -0.03 0.09 -0.24 -0.55 8.47 7.75 1spyA17 MET 85 HA -0.00 0.03 0.47 -0.75 4.52 4.26 1spyA17 MET 85 HB2 -0.03 0.06 0.14 -0.04 2.15 2.28 1spyA17 MET 85 HB3 -0.02 -0.09 0.03 -0.04 2.03 1.91 1spyA17 MET 85 HG2 0.01 -0.08 0.00 -0.04 2.63 2.52 1spyA17 MET 85 HG3 0.00 0.08 -0.09 -0.04 2.56 2.51 1spyA17 MET 85 HE3 0.09 -0.01 -0.07 -0.04 2.10 2.06 1spyA17 LYS 86 H -0.01 0.03 0.04 -0.55 8.42 7.92 1spyA17 LYS 86 HA -0.01 -0.10 0.38 -0.75 4.32 3.84 1spyA17 LYS 86 HB2 -0.02 -0.04 -0.58 -0.04 1.87 1.18 1spyA17 LYS 86 HB3 -0.02 0.23 0.12 -0.04 1.79 2.08 1spyA17 LYS 86 HG2 -0.02 -0.10 0.01 -0.04 1.46 1.31 1spyA17 LYS 86 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 1spyA17 LYS 86 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 1spyA17 LYS 86 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.57 1spyA17 LYS 86 HE2 -0.04 0.13 -0.02 -0.04 2.99 3.02 1spyA17 LYS 86 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.87 1spyA17 ASP 87 H -0.01 0.08 0.08 -0.55 8.40 8.01 1spyA17 ASP 87 HA -0.00 0.07 0.27 -0.75 4.63 4.21 1spyA17 ASP 87 HB2 -0.01 -0.06 0.11 -0.04 2.71 2.72 1spyA17 ASP 87 HB3 -0.00 0.01 -0.00 -0.04 2.70 2.66 1spyA17 ASP 88 H -0.01 -0.06 -0.62 -0.55 8.40 7.16 1spyA17 ASP 88 HA -0.01 -0.00 0.44 -0.75 4.63 4.31 1spyA17 ASP 88 HB2 -0.01 -0.08 0.05 -0.04 2.71 2.62 1spyA17 ASP 88 HB3 -0.02 0.06 0.15 -0.04 2.70 2.85 1spyA17 SER 89 H -0.00 0.27 0.16 -0.55 8.46 8.33 1spyA17 SER 89 HA -0.01 0.30 0.39 -0.75 4.49 4.42 1spyA17 SER 89 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.00 1spyA17 SER 89 HB3 0.00 -0.08 0.08 -0.04 3.93 3.89