============================================================================= 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 77.192 4.078 4.530 -99.200 -91.000 PHE 20 1.000 67.548 -6.417 -0.012 -99.200 -91.000 PHE 24 1.000 65.338 0.471 -5.876 -99.200 -91.000 PHE 27 1.000 57.699 -0.898 -3.446 -99.200 -91.000 PHE 74 1.000 70.184 -3.776 -6.936 -99.200 -91.000 PHE 77 1.000 65.937 -1.397 -1.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spyA4 MET 1 HA 0.01 -0.12 0.19 -0.75 4.52 3.85 1spyA4 MET 1 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 1spyA4 MET 1 HB3 0.01 0.02 -0.02 -0.04 2.03 1.99 1spyA4 MET 1 HG2 0.00 -0.01 0.04 -0.04 2.63 2.62 1spyA4 MET 1 HG3 0.00 0.01 0.02 -0.04 2.56 2.56 1spyA4 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1spyA4 ASP 2 H 0.01 0.05 0.05 -0.55 8.40 7.96 1spyA4 ASP 2 HA 0.00 -0.05 0.38 -0.75 4.63 4.21 1spyA4 ASP 2 HB2 0.00 -0.04 -0.06 -0.04 2.71 2.57 1spyA4 ASP 2 HB3 0.01 0.19 -0.08 -0.04 2.70 2.77 1spyA4 ASP 3 H 0.01 0.07 0.06 -0.55 8.40 8.00 1spyA4 ASP 3 HA 0.06 0.21 0.79 -0.75 4.63 4.94 1spyA4 ASP 3 HB2 0.02 0.00 0.10 -0.04 2.71 2.79 1spyA4 ASP 3 HB3 0.03 -0.15 -0.03 -0.04 2.70 2.51 1spyA4 ILE 4 H 0.06 0.13 0.22 -0.55 8.25 8.12 1spyA4 ILE 4 HA -0.07 0.24 0.90 -0.75 4.18 4.50 1spyA4 ILE 4 HB -0.18 0.03 0.05 -0.04 1.89 1.75 1spyA4 ILE 4 HG12 -0.27 -0.03 0.14 -0.04 1.49 1.30 1spyA4 ILE 4 HG13 -0.83 0.01 -0.23 -0.04 1.21 0.11 1spyA4 ILE 4 HG23 -0.06 0.04 -0.29 -0.04 0.93 0.58 1spyA4 ILE 4 HD13 -0.34 0.03 -0.02 -0.04 0.88 0.51 1spyA4 TYR 5 H 0.13 0.08 0.18 -0.55 8.29 8.12 1spyA4 TYR 5 HA -0.05 0.13 0.42 -0.75 4.56 4.30 1spyA4 TYR 5 HB2 -0.05 0.00 0.09 -0.04 3.06 3.06 1spyA4 TYR 5 HB3 -0.07 0.03 0.06 -0.04 2.98 2.96 1spyA4 TYR 5 HD2 -0.05 -0.03 0.06 -0.04 7.15 7.10 1spyA4 TYR 5 HE2 -0.03 0.07 -0.01 -0.04 6.85 6.83 1spyA4 LYS 6 H 0.05 0.05 -0.58 -0.55 8.42 7.39 1spyA4 LYS 6 HA -0.00 0.06 0.31 -0.75 4.32 3.93 1spyA4 LYS 6 HB2 -0.01 0.04 -0.00 -0.04 1.87 1.86 1spyA4 LYS 6 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.71 1spyA4 LYS 6 HG2 -0.01 -0.08 -0.21 -0.04 1.46 1.12 1spyA4 LYS 6 HG3 -0.02 0.05 -0.33 -0.04 1.46 1.13 1spyA4 LYS 6 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 1spyA4 LYS 6 HD3 -0.00 0.09 -0.04 -0.04 1.68 1.69 1spyA4 LYS 6 HE2 -0.02 0.05 0.02 -0.04 2.99 3.00 1spyA4 LYS 6 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 1spyA4 ALA 7 H -0.03 0.37 -0.42 -0.55 8.40 7.77 1spyA4 ALA 7 HA -0.03 0.04 0.40 -0.75 4.34 4.00 1spyA4 ALA 7 HB3 -0.05 0.09 0.06 -0.04 1.41 1.47 1spyA4 ALA 8 H -0.03 0.28 -0.29 -0.55 8.40 7.81 1spyA4 ALA 8 HA -0.03 0.03 0.35 -0.75 4.34 3.94 1spyA4 ALA 8 HB3 -0.02 0.06 0.11 -0.04 1.41 1.51 1spyA4 VAL 9 H -0.04 0.29 -0.49 -0.55 8.24 7.45 1spyA4 VAL 9 HA -0.06 0.05 0.51 -0.75 4.13 3.88 1spyA4 VAL 9 HB -0.05 0.17 0.13 -0.04 2.12 2.34 1spyA4 VAL 9 HG13 -0.07 -0.01 -0.04 -0.04 0.97 0.81 1spyA4 VAL 9 HG23 -0.11 -0.02 -0.03 -0.04 0.95 0.75 1spyA4 GLU 10 H -0.03 0.26 -0.04 -0.55 8.60 8.24 1spyA4 GLU 10 HA -0.01 0.02 0.38 -0.75 4.29 3.93 1spyA4 GLU 10 HB2 -0.02 0.09 0.12 -0.04 2.09 2.24 1spyA4 GLU 10 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.98 1spyA4 GLU 10 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 1spyA4 GLU 10 HG3 -0.02 0.15 0.15 -0.04 2.34 2.58 1spyA4 GLN 11 H -0.02 0.28 -0.51 -0.55 8.47 7.67 1spyA4 GLN 11 HA -0.01 0.01 0.45 -0.75 4.36 4.06 1spyA4 GLN 11 HB2 -0.01 0.15 0.08 -0.04 2.15 2.32 1spyA4 GLN 11 HB3 -0.01 -0.07 0.01 -0.04 2.02 1.92 1spyA4 GLN 11 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.28 1spyA4 GLN 11 HG3 -0.02 -0.02 -0.06 -0.04 2.39 2.26 1spyA4 GLN 11 HE21 -0.03 -0.06 -0.04 -0.04 6.97 6.80 1spyA4 GLN 11 HE22 -0.02 0.00 0.00 -0.04 7.69 7.64 1spyA4 LEU 12 H -0.00 0.21 -0.26 -0.55 8.37 7.77 1spyA4 LEU 12 HA 0.02 -0.01 0.54 -0.75 4.35 4.15 1spyA4 LEU 12 HB2 0.01 0.10 0.11 -0.04 1.64 1.82 1spyA4 LEU 12 HB3 0.06 -0.14 0.05 -0.04 1.64 1.57 1spyA4 LEU 12 HG -0.00 0.15 0.15 -0.04 1.64 1.90 1spyA4 LEU 12 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.84 1spyA4 LEU 12 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 1spyA4 THR 13 H 0.03 0.00 0.15 -0.55 8.28 7.91 1spyA4 THR 13 HA 0.02 0.33 0.75 -0.75 4.39 4.74 1spyA4 THR 13 HB 0.02 -0.15 0.23 -0.04 4.32 4.38 1spyA4 THR 13 HG23 0.01 0.07 -0.03 -0.04 1.22 1.24 1spyA4 GLU 14 H 0.03 0.22 0.18 -0.55 8.60 8.48 1spyA4 GLU 14 HA 0.06 0.13 0.49 -0.75 4.29 4.22 1spyA4 GLU 14 HB2 0.03 0.06 0.19 -0.04 2.09 2.34 1spyA4 GLU 14 HB3 0.03 0.01 0.10 -0.04 1.99 2.10 1spyA4 GLU 14 HG2 0.05 -0.03 0.02 -0.04 2.34 2.34 1spyA4 GLU 14 HG3 0.05 0.03 0.08 -0.04 2.34 2.46 1spyA4 GLU 15 H 0.03 0.13 -0.01 -0.55 8.60 8.20 1spyA4 GLU 15 HA 0.03 0.10 0.38 -0.75 4.29 4.04 1spyA4 GLU 15 HB2 0.02 0.02 0.11 -0.04 2.09 2.19 1spyA4 GLU 15 HB3 0.01 0.00 0.02 -0.04 1.99 1.99 1spyA4 GLU 15 HG2 0.00 0.00 0.09 -0.04 2.34 2.39 1spyA4 GLU 15 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 1spyA4 GLN 16 H 0.05 0.03 -0.62 -0.55 8.47 7.38 1spyA4 GLN 16 HA -0.00 0.15 0.49 -0.75 4.36 4.24 1spyA4 GLN 16 HB2 0.06 -0.12 0.13 -0.04 2.15 2.17 1spyA4 GLN 16 HB3 0.11 0.09 -0.00 -0.04 2.02 2.18 1spyA4 GLN 16 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 1spyA4 GLN 16 HG3 0.04 0.04 0.07 -0.04 2.39 2.49 1spyA4 GLN 16 HE21 -0.09 0.06 -0.01 -0.04 6.97 6.89 1spyA4 GLN 16 HE22 -0.03 -0.03 -0.05 -0.04 7.69 7.54 1spyA4 LYS 17 H 0.12 0.29 -0.21 -0.55 8.42 8.07 1spyA4 LYS 17 HA 0.35 0.11 0.62 -0.75 4.32 4.64 1spyA4 LYS 17 HB2 0.13 0.20 0.18 -0.04 1.87 2.34 1spyA4 LYS 17 HB3 0.25 -0.02 0.08 -0.04 1.79 2.06 1spyA4 LYS 17 HG2 0.19 -0.06 0.05 -0.04 1.46 1.60 1spyA4 LYS 17 HG3 0.01 0.05 -0.01 -0.04 1.46 1.48 1spyA4 LYS 17 HD2 0.29 -0.04 -0.03 -0.04 1.69 1.87 1spyA4 LYS 17 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1spyA4 LYS 17 HE2 0.05 0.12 -0.09 -0.04 2.99 3.03 1spyA4 LYS 17 HE3 0.09 -0.06 -0.04 -0.04 2.99 2.95 1spyA4 ASN 18 H 0.14 0.67 0.15 -0.55 8.53 8.95 1spyA4 ASN 18 HA 0.08 0.01 0.39 -0.75 4.76 4.49 1spyA4 ASN 18 HB2 0.04 -0.00 0.07 -0.04 2.88 2.95 1spyA4 ASN 18 HB3 0.07 0.02 0.13 -0.04 2.79 2.97 1spyA4 ASN 18 HD21 0.03 -0.01 -0.06 -0.04 7.03 6.94 1spyA4 ASN 18 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.68 1spyA4 GLU 19 H 0.09 0.17 -0.74 -0.55 8.60 7.58 1spyA4 GLU 19 HA 0.02 0.07 0.46 -0.75 4.29 4.09 1spyA4 GLU 19 HB2 -0.03 0.20 0.15 -0.04 2.09 2.37 1spyA4 GLU 19 HB3 -0.13 0.05 0.05 -0.04 1.99 1.92 1spyA4 GLU 19 HG2 -0.10 -0.02 -0.02 -0.04 2.34 2.15 1spyA4 GLU 19 HG3 -0.06 -0.03 0.02 -0.04 2.34 2.23 1spyA4 PHE 20 H 0.28 0.27 -0.28 -0.55 8.34 8.06 1spyA4 PHE 20 HA 0.28 0.13 0.46 -0.75 4.62 4.73 1spyA4 PHE 20 HB2 0.29 0.17 0.26 -0.04 3.15 3.83 1spyA4 PHE 20 HB3 0.56 -0.10 -0.02 -0.04 3.06 3.47 1spyA4 PHE 20 HD2 0.23 0.05 0.05 -0.04 7.28 7.58 1spyA4 PHE 20 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1spyA4 PHE 20 HZ -0.06 0.02 -0.05 -0.04 7.32 7.19 1spyA4 LYS 21 H 0.31 0.51 -0.17 -0.55 8.42 8.52 1spyA4 LYS 21 HA -0.04 -0.03 0.46 -0.75 4.32 3.95 1spyA4 LYS 21 HB2 -0.50 0.10 0.11 -0.04 1.87 1.53 1spyA4 LYS 21 HB3 -0.09 0.12 0.08 -0.04 1.79 1.86 1spyA4 LYS 21 HG2 -0.20 -0.07 0.02 -0.04 1.46 1.17 1spyA4 LYS 21 HG3 -0.87 -0.03 0.05 -0.04 1.46 0.56 1spyA4 LYS 21 HD2 -0.22 0.01 -0.01 -0.04 1.69 1.43 1spyA4 LYS 21 HD3 -0.12 0.03 -0.06 -0.04 1.68 1.49 1spyA4 LYS 21 HE2 -0.13 -0.00 -0.01 -0.04 2.99 2.81 1spyA4 LYS 21 HE3 -0.31 -0.03 0.00 -0.04 2.99 2.61 1spyA4 ALA 22 H 0.09 0.38 -0.36 -0.55 8.40 7.97 1spyA4 ALA 22 HA 0.04 0.02 0.38 -0.75 4.34 4.03 1spyA4 ALA 22 HB3 0.04 0.06 0.08 -0.04 1.41 1.56 1spyA4 ALA 23 H 0.21 0.15 -0.97 -0.55 8.40 7.24 1spyA4 ALA 23 HA 0.19 0.18 0.81 -0.75 4.34 4.76 1spyA4 ALA 23 HB3 0.23 0.04 -0.01 -0.04 1.41 1.63 1spyA4 PHE 24 H 0.25 0.20 -0.00 -0.55 8.34 8.24 1spyA4 PHE 24 HA -0.43 0.15 0.66 -0.75 4.62 4.25 1spyA4 PHE 24 HB2 -1.06 0.05 -0.02 -0.04 3.15 2.08 1spyA4 PHE 24 HB3 -0.08 0.01 0.19 -0.04 3.06 3.14 1spyA4 PHE 24 HD2 -1.13 0.03 -0.16 -0.04 7.28 5.98 1spyA4 PHE 24 HE2 -0.04 0.14 -0.12 -0.04 7.38 7.32 1spyA4 PHE 24 HZ 0.01 0.23 0.10 -0.04 7.32 7.62 1spyA4 ASP 25 H 0.21 0.44 0.15 -0.55 8.40 8.64 1spyA4 ASP 25 HA -0.08 0.04 0.26 -0.75 4.63 4.10 1spyA4 ASP 25 HB2 0.07 0.24 0.19 -0.04 2.71 3.17 1spyA4 ASP 25 HB3 0.01 0.04 -0.10 -0.04 2.70 2.61 1spyA4 ILE 26 H 0.08 0.11 -0.93 -0.55 8.25 6.96 1spyA4 ILE 26 HA -0.10 0.06 0.29 -0.75 4.18 3.68 1spyA4 ILE 26 HB 0.21 0.12 -0.23 -0.04 1.89 1.95 1spyA4 ILE 26 HG12 -0.02 -0.05 -0.07 -0.04 1.49 1.30 1spyA4 ILE 26 HG13 0.06 -0.02 -0.25 -0.04 1.21 0.95 1spyA4 ILE 26 HG23 -0.35 -0.01 -0.01 -0.04 0.93 0.53 1spyA4 ILE 26 HD13 0.04 0.07 0.05 -0.04 0.88 1.00 1spyA4 PHE 27 H -0.00 0.49 -0.78 -0.55 8.34 7.50 1spyA4 PHE 27 HA -0.14 0.18 0.83 -0.75 4.62 4.74 1spyA4 PHE 27 HB2 -0.42 0.18 0.02 -0.04 3.15 2.89 1spyA4 PHE 27 HB3 -0.21 -0.17 0.15 -0.04 3.06 2.79 1spyA4 PHE 27 HD2 -0.12 -0.08 -0.17 -0.04 7.28 6.87 1spyA4 PHE 27 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 1spyA4 PHE 27 HZ -0.00 0.03 -0.13 -0.04 7.32 7.17 1spyA4 VAL 28 H -0.13 0.46 -0.30 -0.55 8.24 7.73 1spyA4 VAL 28 HA -0.11 0.29 0.64 -0.75 4.13 4.20 1spyA4 VAL 28 HB -0.08 0.12 0.01 -0.04 2.12 2.13 1spyA4 VAL 28 HG13 -0.02 -0.04 0.00 -0.04 0.97 0.87 1spyA4 VAL 28 HG23 -0.21 -0.06 -0.43 -0.04 0.95 0.21 1spyA4 LEU 29 H -0.10 0.09 -0.73 -0.55 8.37 7.09 1spyA4 LEU 29 HA -0.06 0.03 0.27 -0.75 4.35 3.83 1spyA4 LEU 29 HB2 -0.06 0.01 -0.02 -0.04 1.64 1.53 1spyA4 LEU 29 HB3 -0.10 0.05 0.04 -0.04 1.64 1.59 1spyA4 LEU 29 HG -0.05 -0.05 -0.05 -0.04 1.64 1.44 1spyA4 LEU 29 HD13 -0.03 0.03 -0.12 -0.04 0.93 0.77 1spyA4 LEU 29 HD23 -0.07 0.02 0.03 -0.04 0.89 0.82 1spyA4 GLY 30 H -0.04 0.08 -0.34 -0.55 8.43 7.58 1spyA4 GLY 30 HA2 -0.02 0.19 0.97 -0.51 4.01 4.64 1spyA4 GLY 30 HA3 -0.02 -0.05 0.26 -0.51 4.01 3.70 1spyA4 ALA 31 H -0.01 0.32 0.18 -0.55 8.40 8.35 1spyA4 ALA 31 HA 0.00 0.05 0.28 -0.75 4.34 3.92 1spyA4 ALA 31 HB3 -0.00 -0.06 -0.12 -0.04 1.41 1.19 1spyA4 GLU 32 H 0.02 0.10 0.09 -0.55 8.60 8.26 1spyA4 GLU 32 HA 0.01 0.21 0.71 -0.75 4.29 4.46 1spyA4 GLU 32 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 1spyA4 GLU 32 HB3 0.01 0.08 -0.18 -0.04 1.99 1.85 1spyA4 GLU 32 HG2 0.01 0.02 -0.11 -0.04 2.34 2.22 1spyA4 GLU 32 HG3 0.02 -0.04 -0.14 -0.04 2.34 2.14 1spyA4 ASP 33 H 0.03 0.00 0.03 -0.55 8.40 7.91 1spyA4 ASP 33 HA 0.03 0.18 0.50 -0.75 4.63 4.60 1spyA4 ASP 33 HB2 0.04 -0.09 -0.36 -0.04 2.71 2.25 1spyA4 ASP 33 HB3 0.05 -0.03 0.11 -0.04 2.70 2.80 1spyA4 GLY 34 H 0.03 0.17 0.02 -0.55 8.43 8.11 1spyA4 GLY 34 HA2 0.05 0.09 0.31 -0.51 4.01 3.95 1spyA4 GLY 34 HA3 0.09 0.03 0.36 -0.51 4.01 3.97 1spyA4 CYS 35 H 0.06 -0.09 -0.29 -0.55 8.50 7.63 1spyA4 CYS 35 HA 0.40 0.16 0.93 -0.75 4.58 5.32 1spyA4 CYS 35 HB2 0.14 0.11 -0.12 -0.04 2.97 3.06 1spyA4 CYS 35 HB3 0.14 0.05 -0.22 -0.04 2.97 2.89 1spyA4 ILE 36 H 0.07 0.36 0.21 -0.55 8.25 8.33 1spyA4 ILE 36 HA -0.13 0.35 0.88 -0.75 4.18 4.53 1spyA4 ILE 36 HB -0.21 0.05 0.04 -0.04 1.89 1.73 1spyA4 ILE 36 HG12 -0.07 0.01 -0.02 -0.04 1.49 1.37 1spyA4 ILE 36 HG13 -0.05 -0.10 -0.45 -0.04 1.21 0.57 1spyA4 ILE 36 HG23 -1.36 -0.02 -0.48 -0.04 0.93 -0.97 1spyA4 ILE 36 HD13 -0.39 0.00 -0.11 -0.04 0.88 0.34 1spyA4 SER 37 H -0.03 0.27 0.25 -0.55 8.46 8.41 1spyA4 SER 37 HA 0.01 0.30 0.83 -0.75 4.49 4.87 1spyA4 SER 37 HB2 0.00 0.12 0.23 -0.04 3.95 4.26 1spyA4 SER 37 HB3 0.02 -0.15 0.15 -0.04 3.93 3.91 1spyA4 THR 38 H 0.02 0.62 0.25 -0.55 8.28 8.63 1spyA4 THR 38 HA 0.04 0.01 0.32 -0.75 4.39 4.01 1spyA4 THR 38 HB 0.02 0.03 -0.02 -0.04 4.32 4.32 1spyA4 THR 38 HG23 0.03 0.02 -0.18 -0.04 1.22 1.04 1spyA4 LYS 39 H 0.02 0.12 -0.39 -0.55 8.42 7.61 1spyA4 LYS 39 HA 0.02 0.07 0.40 -0.75 4.32 4.05 1spyA4 LYS 39 HB2 0.02 0.01 0.01 -0.04 1.87 1.87 1spyA4 LYS 39 HB3 0.02 0.05 0.10 -0.04 1.79 1.91 1spyA4 LYS 39 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 1spyA4 LYS 39 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 1spyA4 LYS 39 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1spyA4 LYS 39 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1spyA4 LYS 39 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1spyA4 LYS 39 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 1spyA4 GLU 40 H 0.02 0.76 -0.39 -0.55 8.60 8.44 1spyA4 GLU 40 HA 0.07 0.14 0.77 -0.75 4.29 4.52 1spyA4 GLU 40 HB2 0.02 0.13 0.24 -0.04 2.09 2.44 1spyA4 GLU 40 HB3 0.26 0.02 0.09 -0.04 1.99 2.31 1spyA4 GLU 40 HG2 0.04 -0.12 -0.02 -0.04 2.34 2.20 1spyA4 GLU 40 HG3 0.07 0.03 0.13 -0.04 2.34 2.53 1spyA4 LEU 41 H -0.02 0.30 -0.00 -0.55 8.37 8.10 1spyA4 LEU 41 HA -0.11 0.04 0.28 -0.75 4.35 3.80 1spyA4 LEU 41 HB2 0.05 -0.02 0.12 -0.04 1.64 1.75 1spyA4 LEU 41 HB3 0.05 0.06 -0.05 -0.04 1.64 1.66 1spyA4 LEU 41 HG 0.30 -0.04 -0.04 -0.04 1.64 1.81 1spyA4 LEU 41 HD13 0.16 -0.01 -0.07 -0.04 0.93 0.97 1spyA4 LEU 41 HD23 0.28 0.02 -0.10 -0.04 0.89 1.05 1spyA4 GLY 42 H -0.00 0.16 -0.67 -0.55 8.43 7.38 1spyA4 GLY 42 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1spyA4 GLY 42 HA3 0.01 0.06 0.24 -0.51 4.01 3.81 1spyA4 LYS 43 H 0.00 0.28 -0.06 -0.55 8.42 8.10 1spyA4 LYS 43 HA 0.04 0.03 0.44 -0.75 4.32 4.09 1spyA4 LYS 43 HB2 0.15 0.10 0.14 -0.04 1.87 2.22 1spyA4 LYS 43 HB3 0.19 -0.00 0.07 -0.04 1.79 2.01 1spyA4 LYS 43 HG2 0.08 0.00 0.07 -0.04 1.46 1.57 1spyA4 LYS 43 HG3 0.06 -0.07 0.11 -0.04 1.46 1.52 1spyA4 LYS 43 HD2 0.16 0.01 0.14 -0.04 1.69 1.96 1spyA4 LYS 43 HD3 0.14 -0.00 0.06 -0.04 1.68 1.84 1spyA4 LYS 43 HE2 0.06 -0.03 0.05 -0.04 2.99 3.03 1spyA4 LYS 43 HE3 0.05 -0.02 0.05 -0.04 2.99 3.03 1spyA4 VAL 44 H -0.26 0.33 -0.37 -0.55 8.24 7.39 1spyA4 VAL 44 HA -0.27 0.07 0.46 -0.75 4.13 3.63 1spyA4 VAL 44 HB -0.33 -0.01 0.10 -0.04 2.12 1.84 1spyA4 VAL 44 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 1spyA4 VAL 44 HG23 -2.05 0.03 -0.03 -0.04 0.95 -1.14 1spyA4 MET 45 H -0.00 0.47 -0.37 -0.55 8.47 8.02 1spyA4 MET 45 HA 0.11 0.03 0.54 -0.75 4.52 4.45 1spyA4 MET 45 HB2 0.03 0.24 0.25 -0.04 2.15 2.63 1spyA4 MET 45 HB3 0.04 -0.02 -0.08 -0.04 2.03 1.93 1spyA4 MET 45 HG2 0.09 -0.03 -0.13 -0.04 2.63 2.53 1spyA4 MET 45 HG3 0.03 -0.11 -0.16 -0.04 2.56 2.29 1spyA4 MET 45 HE3 -0.04 0.00 -0.16 -0.04 2.10 1.86 1spyA4 ARG 46 H 0.04 0.32 0.06 -0.55 8.46 8.33 1spyA4 ARG 46 HA 0.04 0.07 0.71 -0.75 4.34 4.41 1spyA4 ARG 46 HB2 0.03 -0.06 0.12 -0.04 1.90 1.95 1spyA4 ARG 46 HB3 0.03 0.04 0.20 -0.04 1.80 2.03 1spyA4 ARG 46 HG2 0.04 -0.07 0.10 -0.04 1.67 1.70 1spyA4 ARG 46 HG3 0.04 0.18 0.17 -0.04 1.67 2.03 1spyA4 ARG 46 HD2 0.06 0.04 -0.23 -0.04 3.22 3.04 1spyA4 ARG 46 HD3 0.04 -0.04 -0.08 -0.04 3.22 3.10 1spyA4 MET 47 H 0.06 0.20 -0.47 -0.55 8.47 7.71 1spyA4 MET 47 HA 0.07 0.04 0.43 -0.75 4.52 4.30 1spyA4 MET 47 HB2 0.09 0.08 0.11 -0.04 2.15 2.39 1spyA4 MET 47 HB3 0.12 -0.03 0.01 -0.04 2.03 2.08 1spyA4 MET 47 HG2 0.10 -0.02 0.09 -0.04 2.63 2.76 1spyA4 MET 47 HG3 0.14 -0.04 -0.03 -0.04 2.56 2.59 1spyA4 MET 47 HE3 0.29 -0.00 -0.00 -0.04 2.10 2.34 1spyA4 LEU 48 H 0.10 0.21 -0.29 -0.55 8.37 7.84 1spyA4 LEU 48 HA 0.03 0.10 0.58 -0.75 4.35 4.30 1spyA4 LEU 48 HB2 0.14 0.08 0.03 -0.04 1.64 1.85 1spyA4 LEU 48 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.55 1spyA4 LEU 48 HG 0.07 0.00 -0.15 -0.04 1.64 1.52 1spyA4 LEU 48 HD13 0.38 0.05 0.02 -0.04 0.93 1.34 1spyA4 LEU 48 HD23 -0.26 -0.02 -0.07 -0.04 0.89 0.50 1spyA4 GLY 49 H 0.06 0.03 -0.33 -0.55 8.43 7.64 1spyA4 GLY 49 HA2 0.03 0.03 0.21 -0.51 4.01 3.77 1spyA4 GLY 49 HA3 0.02 0.15 0.90 -0.51 4.01 4.58 1spyA4 GLN 50 H 0.05 0.18 0.36 -0.55 8.47 8.51 1spyA4 GLN 50 HA 0.03 0.14 0.80 -0.75 4.36 4.58 1spyA4 GLN 50 HB2 0.07 0.04 -0.03 -0.04 2.15 2.20 1spyA4 GLN 50 HB3 0.04 -0.12 -0.07 -0.04 2.02 1.83 1spyA4 GLN 50 HG2 0.03 -0.06 -0.09 -0.04 2.40 2.24 1spyA4 GLN 50 HG3 0.03 0.08 0.11 -0.04 2.39 2.57 1spyA4 GLN 50 HE21 0.04 0.02 -0.04 -0.04 6.97 6.95 1spyA4 GLN 50 HE22 0.06 -0.07 -0.08 -0.04 7.69 7.55 1spyA4 ASN 51 H 0.02 0.21 -0.00 -0.55 8.53 8.21 1spyA4 ASN 51 HA 0.02 0.16 0.83 -0.75 4.76 5.02 1spyA4 ASN 51 HB2 0.02 -0.02 0.07 -0.04 2.88 2.91 1spyA4 ASN 51 HB3 0.01 -0.02 0.15 -0.04 2.79 2.89 1spyA4 ASN 51 HD21 0.02 -0.02 -0.28 -0.04 7.03 6.70 1spyA4 ASN 51 HD22 0.02 0.01 -0.11 -0.04 7.74 7.62 1spyA4 PRO 52 HA 0.01 0.13 0.47 -0.51 4.44 4.54 1spyA4 PRO 52 HB2 0.00 -0.00 0.01 -0.04 2.28 2.25 1spyA4 PRO 52 HB3 -0.00 0.10 0.08 -0.04 2.02 2.16 1spyA4 PRO 52 HG2 0.01 -0.03 -0.08 -0.04 2.03 1.89 1spyA4 PRO 52 HG3 0.01 0.05 -0.05 -0.04 2.03 2.00 1spyA4 PRO 52 HD2 0.02 0.14 0.03 -0.04 3.68 3.82 1spyA4 PRO 52 HD3 0.02 0.11 -0.31 -0.04 3.65 3.44 1spyA4 THR 53 H 0.00 0.11 0.18 -0.55 8.28 8.02 1spyA4 THR 53 HA 0.01 0.27 0.76 -0.75 4.39 4.67 1spyA4 THR 53 HB 0.01 0.15 0.09 -0.04 4.32 4.52 1spyA4 THR 53 HG23 0.00 -0.00 0.10 -0.04 1.22 1.28 1spyA4 PRO 54 HA 0.01 0.11 0.47 -0.51 4.44 4.51 1spyA4 PRO 54 HB2 0.01 0.04 -0.00 -0.04 2.28 2.29 1spyA4 PRO 54 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 1spyA4 PRO 54 HG2 0.01 0.00 0.12 -0.04 2.03 2.12 1spyA4 PRO 54 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 1spyA4 PRO 54 HD2 0.01 0.09 0.27 -0.04 3.68 4.01 1spyA4 PRO 54 HD3 0.01 0.30 0.24 -0.04 3.65 4.16 1spyA4 GLU 55 H 0.00 0.20 -0.05 -0.55 8.60 8.21 1spyA4 GLU 55 HA 0.00 0.08 0.35 -0.75 4.29 3.97 1spyA4 GLU 55 HB2 0.00 -0.02 0.04 -0.04 2.09 2.08 1spyA4 GLU 55 HB3 0.00 0.06 0.03 -0.04 1.99 2.05 1spyA4 GLU 55 HG2 0.00 0.06 0.05 -0.04 2.34 2.41 1spyA4 GLU 55 HG3 0.00 -0.08 0.09 -0.04 2.34 2.32 1spyA4 GLU 56 H 0.00 0.09 -0.50 -0.55 8.60 7.64 1spyA4 GLU 56 HA 0.00 0.11 0.56 -0.75 4.29 4.21 1spyA4 GLU 56 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 1spyA4 GLU 56 HB3 -0.00 0.06 -0.06 -0.04 1.99 1.95 1spyA4 GLU 56 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1spyA4 GLU 56 HG3 0.00 -0.02 -0.04 -0.04 2.34 2.24 1spyA4 LEU 57 H 0.00 0.30 -0.11 -0.55 8.37 8.01 1spyA4 LEU 57 HA -0.00 0.02 0.32 -0.75 4.35 3.94 1spyA4 LEU 57 HB2 0.01 0.04 0.29 -0.04 1.64 1.93 1spyA4 LEU 57 HB3 0.01 -0.02 0.07 -0.04 1.64 1.65 1spyA4 LEU 57 HG 0.01 0.00 -0.04 -0.04 1.64 1.57 1spyA4 LEU 57 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1spyA4 LEU 57 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1spyA4 GLN 58 H 0.00 0.39 -0.15 -0.55 8.47 8.16 1spyA4 GLN 58 HA 0.00 -0.02 0.35 -0.75 4.36 3.94 1spyA4 GLN 58 HB2 0.00 0.09 0.08 -0.04 2.15 2.29 1spyA4 GLN 58 HB3 0.00 0.03 -0.05 -0.04 2.02 1.96 1spyA4 GLN 58 HG2 0.00 -0.07 -0.02 -0.04 2.40 2.28 1spyA4 GLN 58 HG3 0.00 0.05 0.01 -0.04 2.39 2.41 1spyA4 GLN 58 HE21 0.00 -0.06 -0.02 -0.04 6.97 6.86 1spyA4 GLN 58 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1spyA4 GLU 59 H -0.00 0.24 -0.26 -0.55 8.60 8.03 1spyA4 GLU 59 HA -0.00 0.01 0.32 -0.75 4.29 3.86 1spyA4 GLU 59 HB2 0.00 0.22 0.30 -0.04 2.09 2.58 1spyA4 GLU 59 HB3 -0.00 -0.00 0.06 -0.04 1.99 2.00 1spyA4 GLU 59 HG2 0.00 -0.01 0.02 -0.04 2.34 2.30 1spyA4 GLU 59 HG3 0.00 -0.03 0.07 -0.04 2.34 2.33 1spyA4 MET 60 H -0.01 0.92 -0.14 -0.55 8.47 8.70 1spyA4 MET 60 HA -0.02 0.03 0.42 -0.75 4.52 4.19 1spyA4 MET 60 HB2 -0.02 0.11 0.17 -0.04 2.15 2.37 1spyA4 MET 60 HB3 -0.05 -0.08 0.01 -0.04 2.03 1.87 1spyA4 MET 60 HG2 -0.01 -0.02 -0.01 -0.04 2.63 2.55 1spyA4 MET 60 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.55 1spyA4 MET 60 HE3 -0.03 0.01 -0.06 -0.04 2.10 1.99 1spyA4 ILE 61 H -0.02 0.72 0.07 -0.55 8.25 8.47 1spyA4 ILE 61 HA -0.03 -0.14 0.39 -0.75 4.18 3.65 1spyA4 ILE 61 HB -0.00 0.16 0.17 -0.04 1.89 2.18 1spyA4 ILE 61 HG12 0.01 -0.13 0.02 -0.04 1.49 1.35 1spyA4 ILE 61 HG13 -0.01 0.14 0.14 -0.04 1.21 1.44 1spyA4 ILE 61 HG23 0.00 -0.03 -0.08 -0.04 0.93 0.79 1spyA4 ILE 61 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.65 1spyA4 ASP 62 H -0.01 0.72 -0.47 -0.55 8.40 8.09 1spyA4 ASP 62 HA -0.01 -0.04 0.33 -0.75 4.63 4.16 1spyA4 ASP 62 HB2 -0.00 -0.05 0.02 -0.04 2.71 2.64 1spyA4 ASP 62 HB3 -0.01 0.23 0.08 -0.04 2.70 2.96 1spyA4 GLU 63 H -0.03 0.61 -0.42 -0.55 8.60 8.22 1spyA4 GLU 63 HA -0.02 0.16 0.87 -0.75 4.29 4.55 1spyA4 GLU 63 HB2 -0.04 0.03 0.23 -0.04 2.09 2.28 1spyA4 GLU 63 HB3 -0.01 -0.07 0.05 -0.04 1.99 1.92 1spyA4 GLU 63 HG2 -0.00 0.01 -0.14 -0.04 2.34 2.17 1spyA4 GLU 63 HG3 -0.01 0.38 0.01 -0.04 2.34 2.68 1spyA4 VAL 64 H -0.07 0.70 0.22 -0.55 8.24 8.54 1spyA4 VAL 64 HA -0.15 0.15 0.65 -0.75 4.13 4.02 1spyA4 VAL 64 HB -0.22 0.04 0.03 -0.04 2.12 1.93 1spyA4 VAL 64 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.70 1spyA4 VAL 64 HG23 -0.29 -0.02 -0.01 -0.04 0.95 0.59 1spyA4 ASP 65 H -0.05 0.30 0.11 -0.55 8.40 8.21 1spyA4 ASP 65 HA -0.02 0.06 0.53 -0.75 4.63 4.45 1spyA4 ASP 65 HB2 -0.02 -0.10 0.18 -0.04 2.71 2.73 1spyA4 ASP 65 HB3 -0.01 0.18 0.16 -0.04 2.70 3.00 1spyA4 GLU 66 H -0.03 0.25 -1.17 -0.55 8.60 7.10 1spyA4 GLU 66 HA -0.01 0.06 0.39 -0.75 4.29 3.97 1spyA4 GLU 66 HB2 -0.02 0.12 -0.15 -0.04 2.09 2.00 1spyA4 GLU 66 HB3 -0.02 0.04 0.04 -0.04 1.99 2.01 1spyA4 GLU 66 HG2 -0.01 0.01 0.09 -0.04 2.34 2.40 1spyA4 GLU 66 HG3 -0.01 -0.05 0.16 -0.04 2.34 2.40 1spyA4 ASP 67 H -0.01 0.21 -0.75 -0.55 8.40 7.31 1spyA4 ASP 67 HA -0.00 0.11 0.42 -0.75 4.63 4.41 1spyA4 ASP 67 HB2 -0.01 0.06 -0.63 -0.04 2.71 2.09 1spyA4 ASP 67 HB3 -0.01 -0.07 -0.03 -0.04 2.70 2.55 1spyA4 GLY 68 H 0.00 0.15 0.02 -0.55 8.43 8.05 1spyA4 GLY 68 HA2 0.01 0.22 0.77 -0.51 4.01 4.50 1spyA4 GLY 68 HA3 0.01 -0.06 0.39 -0.51 4.01 3.84 1spyA4 SER 69 H 0.01 0.04 0.11 -0.55 8.46 8.08 1spyA4 SER 69 HA 0.01 0.11 0.43 -0.75 4.49 4.28 1spyA4 SER 69 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 1spyA4 SER 69 HB3 0.01 0.15 0.18 -0.04 3.93 4.22 1spyA4 GLY 70 H 0.01 0.22 0.16 -0.55 8.43 8.27 1spyA4 GLY 70 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 1spyA4 GLY 70 HA3 0.01 0.09 0.45 -0.51 4.01 4.05 1spyA4 THR 71 H 0.02 0.00 -0.16 -0.55 8.28 7.60 1spyA4 THR 71 HA 0.04 0.20 0.95 -0.75 4.39 4.83 1spyA4 THR 71 HB 0.05 -0.01 -0.10 -0.04 4.32 4.22 1spyA4 THR 71 HG23 0.02 0.07 -0.22 -0.04 1.22 1.04 1spyA4 VAL 72 H 0.11 0.34 0.17 -0.55 8.24 8.31 1spyA4 VAL 72 HA 0.09 0.14 0.83 -0.75 4.13 4.43 1spyA4 VAL 72 HB 0.23 -0.04 -0.01 -0.04 2.12 2.27 1spyA4 VAL 72 HG13 0.07 0.01 -0.15 -0.04 0.97 0.86 1spyA4 VAL 72 HG23 0.24 -0.00 -0.04 -0.04 0.95 1.11 1spyA4 ASP 73 H 0.07 0.01 0.22 -0.55 8.40 8.16 1spyA4 ASP 73 HA 0.27 0.39 0.90 -0.75 4.63 5.43 1spyA4 ASP 73 HB2 0.06 0.06 0.09 -0.04 2.71 2.87 1spyA4 ASP 73 HB3 0.02 -0.23 0.12 -0.04 2.70 2.57 1spyA4 PHE 74 H 0.02 0.34 0.18 -0.55 8.34 8.32 1spyA4 PHE 74 HA -0.74 0.08 0.34 -0.75 4.62 3.55 1spyA4 PHE 74 HB2 -0.21 0.09 0.16 -0.04 3.15 3.15 1spyA4 PHE 74 HB3 -0.11 0.02 0.05 -0.04 3.06 2.97 1spyA4 PHE 74 HD2 -0.16 -0.00 -0.01 -0.04 7.28 7.07 1spyA4 PHE 74 HE2 0.11 -0.01 -0.08 -0.04 7.38 7.36 1spyA4 PHE 74 HZ 0.10 0.07 0.02 -0.04 7.32 7.47 1spyA4 ASP 75 H -0.07 -0.06 -0.63 -0.55 8.40 7.10 1spyA4 ASP 75 HA -0.26 0.20 0.57 -0.75 4.63 4.38 1spyA4 ASP 75 HB2 -0.06 -0.09 0.08 -0.04 2.71 2.60 1spyA4 ASP 75 HB3 -0.08 0.08 -0.01 -0.04 2.70 2.64 1spyA4 GLU 76 H -0.07 -0.01 0.00 -0.55 8.60 7.97 1spyA4 GLU 76 HA -0.13 0.13 0.44 -0.75 4.29 3.98 1spyA4 GLU 76 HB2 0.00 -0.22 0.20 -0.04 2.09 2.04 1spyA4 GLU 76 HB3 -0.05 0.07 -0.02 -0.04 1.99 1.94 1spyA4 GLU 76 HG2 -0.08 0.09 -0.03 -0.04 2.34 2.28 1spyA4 GLU 76 HG3 -0.04 -0.10 0.08 -0.04 2.34 2.25 1spyA4 PHE 77 H 0.02 0.46 -0.04 -0.55 8.34 8.23 1spyA4 PHE 77 HA -0.07 0.02 0.25 -0.75 4.62 4.07 1spyA4 PHE 77 HB2 0.11 -0.06 -0.08 -0.04 3.15 3.08 1spyA4 PHE 77 HB3 -0.50 0.06 -0.02 -0.04 3.06 2.56 1spyA4 PHE 77 HD2 -0.07 -0.05 -0.12 -0.04 7.28 7.00 1spyA4 PHE 77 HE2 0.14 0.03 -0.13 -0.04 7.38 7.38 1spyA4 PHE 77 HZ 0.24 0.12 -0.13 -0.04 7.32 7.51 1spyA4 LEU 78 H -0.33 0.20 -0.49 -0.55 8.37 7.21 1spyA4 LEU 78 HA -1.06 0.07 0.34 -0.75 4.35 2.95 1spyA4 LEU 78 HB2 -0.57 -0.00 0.08 -0.04 1.64 1.10 1spyA4 LEU 78 HB3 -0.52 0.20 0.10 -0.04 1.64 1.39 1spyA4 LEU 78 HG -0.29 0.01 -0.30 -0.04 1.64 1.02 1spyA4 LEU 78 HD13 -0.30 -0.01 -0.08 -0.04 0.93 0.49 1spyA4 LEU 78 HD23 -0.33 0.00 -0.01 -0.04 0.89 0.51 1spyA4 VAL 79 H -0.28 0.34 -0.30 -0.55 8.24 7.45 1spyA4 VAL 79 HA -0.12 0.00 0.37 -0.75 4.13 3.63 1spyA4 VAL 79 HB -0.18 0.08 0.20 -0.04 2.12 2.18 1spyA4 VAL 79 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.77 1spyA4 VAL 79 HG23 -0.10 -0.02 0.01 -0.04 0.95 0.79 1spyA4 MET 80 H -0.23 0.73 -0.19 -0.55 8.47 8.23 1spyA4 MET 80 HA -0.11 -0.03 0.27 -0.75 4.52 3.90 1spyA4 MET 80 HB2 -0.20 0.20 0.08 -0.04 2.15 2.20 1spyA4 MET 80 HB3 -0.11 -0.02 -0.06 -0.04 2.03 1.79 1spyA4 MET 80 HG2 -0.12 -0.04 -0.04 -0.04 2.63 2.38 1spyA4 MET 80 HG3 -0.07 -0.06 -0.14 -0.04 2.56 2.24 1spyA4 MET 80 HE3 0.02 -0.02 -0.07 -0.04 2.10 1.98 1spyA4 MET 81 H -0.38 0.36 -0.79 -0.55 8.47 7.11 1spyA4 MET 81 HA -0.18 0.08 0.48 -0.75 4.52 4.14 1spyA4 MET 81 HB2 -0.70 0.20 0.21 -0.04 2.15 1.83 1spyA4 MET 81 HB3 -0.29 -0.03 0.01 -0.04 2.03 1.68 1spyA4 MET 81 HG2 -0.25 -0.00 -0.04 -0.04 2.63 2.30 1spyA4 MET 81 HG3 -0.16 -0.01 -0.03 -0.04 2.56 2.33 1spyA4 MET 81 HE3 0.15 -0.00 -0.11 -0.04 2.10 2.09 1spyA4 VAL 82 H -0.17 0.45 0.10 -0.55 8.24 8.07 1spyA4 VAL 82 HA -0.03 0.01 0.36 -0.75 4.13 3.71 1spyA4 VAL 82 HB -0.03 -0.05 0.12 -0.04 2.12 2.13 1spyA4 VAL 82 HG13 -0.08 0.05 0.05 -0.04 0.97 0.95 1spyA4 VAL 82 HG23 -0.01 -0.04 0.07 -0.04 0.95 0.93 1spyA4 ARG 83 H -0.05 0.25 -0.98 -0.55 8.46 7.13 1spyA4 ARG 83 HA 0.00 0.07 0.65 -0.75 4.34 4.31 1spyA4 ARG 83 HB2 0.07 0.03 -0.04 -0.04 1.90 1.92 1spyA4 ARG 83 HB3 0.01 0.07 -0.08 -0.04 1.80 1.77 1spyA4 ARG 83 HG2 0.11 -0.05 -0.01 -0.04 1.67 1.68 1spyA4 ARG 83 HG3 0.03 0.01 0.10 -0.04 1.67 1.78 1spyA4 ARG 83 HD2 0.02 0.04 -0.04 -0.04 3.22 3.20 1spyA4 ARG 83 HD3 0.21 -0.04 -0.07 -0.04 3.22 3.28 1spyA4 CYS 84 H -0.04 0.71 -0.14 -0.55 8.50 8.47 1spyA4 CYS 84 HA -0.01 0.13 0.77 -0.75 4.58 4.72 1spyA4 CYS 84 HB2 -0.05 0.06 0.18 -0.04 2.97 3.12 1spyA4 CYS 84 HB3 -0.01 -0.09 0.11 -0.04 2.97 2.94 1spyA4 MET 85 H -0.01 0.15 -0.24 -0.55 8.47 7.82 1spyA4 MET 85 HA 0.01 0.07 0.37 -0.75 4.52 4.22 1spyA4 MET 85 HB2 -0.00 -0.05 0.12 -0.04 2.15 2.17 1spyA4 MET 85 HB3 0.01 -0.02 0.02 -0.04 2.03 2.00 1spyA4 MET 85 HG2 -0.00 0.21 -0.14 -0.04 2.63 2.66 1spyA4 MET 85 HG3 0.01 -0.05 -0.03 -0.04 2.56 2.44 1spyA4 MET 85 HE3 0.14 -0.01 -0.14 -0.04 2.10 2.05 1spyA4 LYS 86 H -0.00 0.04 -0.11 -0.55 8.42 7.80 1spyA4 LYS 86 HA 0.00 0.28 0.80 -0.75 4.32 4.65 1spyA4 LYS 86 HB2 0.00 0.08 -0.05 -0.04 1.87 1.87 1spyA4 LYS 86 HB3 -0.00 -0.08 0.17 -0.04 1.79 1.84 1spyA4 LYS 86 HG2 -0.00 -0.14 0.04 -0.04 1.46 1.31 1spyA4 LYS 86 HG3 -0.00 0.05 -0.15 -0.04 1.46 1.32 1spyA4 LYS 86 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1spyA4 LYS 86 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1spyA4 LYS 86 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1spyA4 LYS 86 HE3 0.00 0.08 -0.00 -0.04 2.99 3.03 1spyA4 ASP 87 H -0.00 0.08 0.08 -0.55 8.40 8.01 1spyA4 ASP 87 HA -0.01 -0.03 0.32 -0.75 4.63 4.15 1spyA4 ASP 87 HB2 -0.00 -0.00 -0.67 -0.04 2.71 1.99 1spyA4 ASP 87 HB3 -0.00 0.05 0.23 -0.04 2.70 2.94 1spyA4 ASP 88 H -0.00 0.05 -0.25 -0.55 8.40 7.65 1spyA4 ASP 88 HA -0.00 0.24 0.80 -0.75 4.63 4.92 1spyA4 ASP 88 HB2 0.00 0.04 -0.18 -0.04 2.71 2.53 1spyA4 ASP 88 HB3 -0.00 -0.03 0.13 -0.04 2.70 2.76 1spyA4 SER 89 H -0.00 0.17 -0.36 -0.55 8.46 7.72 1spyA4 SER 89 HA -0.00 0.17 0.36 -0.75 4.49 4.26 1spyA4 SER 89 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 1spyA4 SER 89 HB3 -0.00 0.15 -0.29 -0.04 3.93 3.74