============================================================================= 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 77.794 3.533 4.695 -99.200 -91.000 PHE 20 1.000 67.383 -6.480 -0.066 -99.200 -91.000 PHE 24 1.000 65.441 0.170 -6.771 -99.200 -91.000 PHE 27 1.000 56.023 -1.513 -3.708 -99.200 -91.000 PHE 74 1.000 70.185 -3.350 -6.592 -99.200 -91.000 PHE 77 1.000 66.179 -0.743 -0.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spyA35 MET 1 HA -0.03 -0.01 0.17 -0.75 4.52 3.90 1spyA35 MET 1 HB2 -0.03 0.01 0.03 -0.04 2.15 2.11 1spyA35 MET 1 HB3 -0.04 -0.11 0.10 -0.04 2.03 1.94 1spyA35 MET 1 HG2 -0.02 0.03 0.06 -0.04 2.63 2.66 1spyA35 MET 1 HG3 -0.02 0.01 0.04 -0.04 2.56 2.55 1spyA35 MET 1 HE3 -0.02 0.01 0.03 -0.04 2.10 2.08 1spyA35 ASP 2 H -0.05 0.11 0.06 -0.55 8.40 7.97 1spyA35 ASP 2 HA -0.06 0.25 0.77 -0.75 4.63 4.83 1spyA35 ASP 2 HB2 -0.06 -0.02 0.09 -0.04 2.71 2.67 1spyA35 ASP 2 HB3 -0.06 0.01 0.17 -0.04 2.70 2.78 1spyA35 ASP 3 H -0.09 0.17 -0.34 -0.55 8.40 7.60 1spyA35 ASP 3 HA -0.33 0.10 0.78 -0.75 4.63 4.43 1spyA35 ASP 3 HB2 -0.08 0.06 0.14 -0.04 2.71 2.80 1spyA35 ASP 3 HB3 -0.12 -0.07 0.04 -0.04 2.70 2.51 1spyA35 ILE 4 H -0.50 0.20 0.19 -0.55 8.25 7.60 1spyA35 ILE 4 HA -0.06 0.23 0.82 -0.75 4.18 4.41 1spyA35 ILE 4 HB -0.01 0.04 0.05 -0.04 1.89 1.93 1spyA35 ILE 4 HG12 -0.09 0.08 0.03 -0.04 1.49 1.46 1spyA35 ILE 4 HG13 -0.08 -0.12 -0.03 -0.04 1.21 0.94 1spyA35 ILE 4 HG23 -0.10 0.07 -0.18 -0.04 0.93 0.68 1spyA35 ILE 4 HD13 0.14 0.02 -0.13 -0.04 0.88 0.87 1spyA35 TYR 5 H -0.48 0.06 0.10 -0.55 8.29 7.43 1spyA35 TYR 5 HA -0.03 0.12 0.37 -0.75 4.56 4.26 1spyA35 TYR 5 HB2 -0.02 -0.01 0.04 -0.04 3.06 3.04 1spyA35 TYR 5 HB3 -0.03 0.03 0.08 -0.04 2.98 3.02 1spyA35 TYR 5 HD2 -0.02 0.01 -0.02 -0.04 7.15 7.07 1spyA35 TYR 5 HE2 -0.02 0.06 -0.00 -0.04 6.85 6.86 1spyA35 LYS 6 H 0.03 0.06 -0.59 -0.55 8.42 7.37 1spyA35 LYS 6 HA 0.04 0.05 0.32 -0.75 4.32 3.98 1spyA35 LYS 6 HB2 -0.00 -0.01 -0.02 -0.04 1.87 1.80 1spyA35 LYS 6 HB3 0.01 0.07 -0.03 -0.04 1.79 1.79 1spyA35 LYS 6 HG2 0.01 0.05 -0.02 -0.04 1.46 1.45 1spyA35 LYS 6 HG3 0.02 -0.00 0.02 -0.04 1.46 1.46 1spyA35 LYS 6 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.56 1spyA35 LYS 6 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 1spyA35 LYS 6 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1spyA35 LYS 6 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1spyA35 ALA 7 H 0.02 0.23 -0.17 -0.55 8.40 7.94 1spyA35 ALA 7 HA 0.01 0.03 0.40 -0.75 4.34 4.03 1spyA35 ALA 7 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 1spyA35 ALA 8 H 0.05 0.25 -0.42 -0.55 8.40 7.73 1spyA35 ALA 8 HA 0.01 0.03 0.33 -0.75 4.34 3.95 1spyA35 ALA 8 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1spyA35 VAL 9 H 0.01 0.36 -0.14 -0.55 8.24 7.92 1spyA35 VAL 9 HA -0.02 0.00 0.38 -0.75 4.13 3.73 1spyA35 VAL 9 HB 0.02 0.07 0.12 -0.04 2.12 2.28 1spyA35 VAL 9 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.94 1spyA35 VAL 9 HG23 -0.01 -0.02 0.05 -0.04 0.95 0.93 1spyA35 GLU 10 H 0.02 0.26 -0.17 -0.55 8.60 8.16 1spyA35 GLU 10 HA 0.02 0.00 0.38 -0.75 4.29 3.94 1spyA35 GLU 10 HB2 0.01 0.05 0.20 -0.04 2.09 2.31 1spyA35 GLU 10 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.93 1spyA35 GLU 10 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 1spyA35 GLU 10 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 1spyA35 GLN 11 H 0.01 0.72 -0.12 -0.55 8.47 8.53 1spyA35 GLN 11 HA 0.01 -0.06 0.34 -0.75 4.36 3.90 1spyA35 GLN 11 HB2 0.01 0.21 0.16 -0.04 2.15 2.49 1spyA35 GLN 11 HB3 0.01 -0.07 -0.01 -0.04 2.02 1.90 1spyA35 GLN 11 HG2 0.01 -0.05 0.04 -0.04 2.40 2.35 1spyA35 GLN 11 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 1spyA35 GLN 11 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1spyA35 GLN 11 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 1spyA35 LEU 12 H 0.02 0.33 -0.55 -0.55 8.37 7.62 1spyA35 LEU 12 HA 0.04 -0.07 0.58 -0.75 4.35 4.15 1spyA35 LEU 12 HB2 0.03 0.19 0.20 -0.04 1.64 2.03 1spyA35 LEU 12 HB3 0.07 -0.15 0.03 -0.04 1.64 1.55 1spyA35 LEU 12 HG 0.00 0.31 0.08 -0.04 1.64 1.99 1spyA35 LEU 12 HD13 -0.07 -0.05 -0.07 -0.04 0.93 0.69 1spyA35 LEU 12 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.82 1spyA35 THR 13 H 0.04 0.05 0.26 -0.55 8.28 8.08 1spyA35 THR 13 HA 0.03 0.29 0.76 -0.75 4.39 4.73 1spyA35 THR 13 HB 0.02 -0.12 0.16 -0.04 4.32 4.34 1spyA35 THR 13 HG23 0.02 0.08 0.01 -0.04 1.22 1.29 1spyA35 GLU 14 H 0.03 0.26 0.18 -0.55 8.60 8.52 1spyA35 GLU 14 HA 0.06 0.07 0.35 -0.75 4.29 4.02 1spyA35 GLU 14 HB2 0.03 0.04 0.18 -0.04 2.09 2.29 1spyA35 GLU 14 HB3 0.02 0.04 -0.01 -0.04 1.99 2.00 1spyA35 GLU 14 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 1spyA35 GLU 14 HG3 0.03 -0.00 0.07 -0.04 2.34 2.40 1spyA35 GLU 15 H 0.03 -0.01 -0.59 -0.55 8.60 7.48 1spyA35 GLU 15 HA 0.02 0.14 0.48 -0.75 4.29 4.17 1spyA35 GLU 15 HB2 0.02 -0.02 0.08 -0.04 2.09 2.12 1spyA35 GLU 15 HB3 0.01 -0.00 0.06 -0.04 1.99 2.03 1spyA35 GLU 15 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1spyA35 GLU 15 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 1spyA35 GLN 16 H 0.03 0.10 0.00 -0.55 8.47 8.05 1spyA35 GLN 16 HA -0.02 0.16 0.60 -0.75 4.36 4.35 1spyA35 GLN 16 HB2 0.01 0.07 0.07 -0.04 2.15 2.27 1spyA35 GLN 16 HB3 0.02 -0.00 0.12 -0.04 2.02 2.12 1spyA35 GLN 16 HG2 0.06 0.07 0.30 -0.04 2.40 2.78 1spyA35 GLN 16 HG3 0.10 0.08 -0.10 -0.04 2.39 2.43 1spyA35 GLN 16 HE21 0.06 0.02 0.01 -0.04 6.97 7.02 1spyA35 GLN 16 HE22 0.04 0.09 0.02 -0.04 7.69 7.80 1spyA35 LYS 17 H 0.09 0.58 0.01 -0.55 8.42 8.55 1spyA35 LYS 17 HA 0.33 0.05 0.37 -0.75 4.32 4.32 1spyA35 LYS 17 HB2 0.13 0.31 -0.04 -0.04 1.87 2.23 1spyA35 LYS 17 HB3 0.20 -0.02 -0.12 -0.04 1.79 1.81 1spyA35 LYS 17 HG2 0.25 -0.05 0.03 -0.04 1.46 1.64 1spyA35 LYS 17 HG3 0.14 0.08 -0.08 -0.04 1.46 1.56 1spyA35 LYS 17 HD2 0.53 -0.07 -0.07 -0.04 1.69 2.04 1spyA35 LYS 17 HD3 0.25 0.02 -0.04 -0.04 1.68 1.87 1spyA35 LYS 17 HE2 0.13 0.10 -0.09 -0.04 2.99 3.09 1spyA35 LYS 17 HE3 0.12 -0.01 -0.24 -0.04 2.99 2.82 1spyA35 ASN 18 H 0.08 0.30 -0.52 -0.55 8.53 7.85 1spyA35 ASN 18 HA 0.08 -0.03 0.33 -0.75 4.76 4.39 1spyA35 ASN 18 HB2 0.03 0.21 0.08 -0.04 2.88 3.16 1spyA35 ASN 18 HB3 0.03 -0.03 -0.04 -0.04 2.79 2.72 1spyA35 ASN 18 HD21 0.01 -0.01 0.04 -0.04 7.03 7.04 1spyA35 ASN 18 HD22 0.01 -0.07 0.03 -0.04 7.74 7.67 1spyA35 GLU 19 H 0.01 0.34 -0.61 -0.55 8.60 7.79 1spyA35 GLU 19 HA -0.01 0.03 0.43 -0.75 4.29 3.98 1spyA35 GLU 19 HB2 -0.18 0.31 0.18 -0.04 2.09 2.35 1spyA35 GLU 19 HB3 -0.30 0.01 -0.02 -0.04 1.99 1.65 1spyA35 GLU 19 HG2 -0.08 -0.00 0.05 -0.04 2.34 2.27 1spyA35 GLU 19 HG3 -0.04 -0.04 0.01 -0.04 2.34 2.23 1spyA35 PHE 20 H 0.13 0.34 -0.16 -0.55 8.34 8.09 1spyA35 PHE 20 HA 0.22 0.09 0.42 -0.75 4.62 4.60 1spyA35 PHE 20 HB2 0.15 0.12 0.19 -0.04 3.15 3.56 1spyA35 PHE 20 HB3 0.14 -0.07 -0.07 -0.04 3.06 3.02 1spyA35 PHE 20 HD2 0.11 -0.03 -0.05 -0.04 7.28 7.27 1spyA35 PHE 20 HE2 -0.02 0.02 -0.09 -0.04 7.38 7.26 1spyA35 PHE 20 HZ -0.08 0.06 -0.06 -0.04 7.32 7.19 1spyA35 LYS 21 H 0.42 0.54 -0.10 -0.55 8.42 8.72 1spyA35 LYS 21 HA 0.41 -0.02 0.33 -0.75 4.32 4.28 1spyA35 LYS 21 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.82 1spyA35 LYS 21 HB3 0.11 0.14 0.13 -0.04 1.79 2.14 1spyA35 LYS 21 HG2 0.02 0.04 -0.27 -0.04 1.46 1.20 1spyA35 LYS 21 HG3 -0.13 -0.06 -0.01 -0.04 1.46 1.22 1spyA35 LYS 21 HD2 -0.10 -0.00 -0.02 -0.04 1.69 1.53 1spyA35 LYS 21 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.55 1spyA35 LYS 21 HE2 -0.21 -0.01 -0.01 -0.04 2.99 2.72 1spyA35 LYS 21 HE3 -0.44 -0.02 -0.01 -0.04 2.99 2.47 1spyA35 ALA 22 H 0.17 0.41 -0.33 -0.55 8.40 8.11 1spyA35 ALA 22 HA 0.12 0.01 0.42 -0.75 4.34 4.14 1spyA35 ALA 22 HB3 0.08 0.06 0.07 -0.04 1.41 1.59 1spyA35 ALA 23 H 0.20 0.47 -0.09 -0.55 8.40 8.43 1spyA35 ALA 23 HA 0.21 -0.01 0.29 -0.75 4.34 4.08 1spyA35 ALA 23 HB3 0.24 0.03 0.07 -0.04 1.41 1.71 1spyA35 PHE 24 H 0.43 0.25 -1.10 -0.55 8.34 7.37 1spyA35 PHE 24 HA 0.15 0.03 0.37 -0.75 4.62 4.41 1spyA35 PHE 24 HB2 0.39 0.19 0.00 -0.04 3.15 3.69 1spyA35 PHE 24 HB3 0.24 0.13 0.15 -0.04 3.06 3.54 1spyA35 PHE 24 HD2 0.22 0.04 -0.36 -0.04 7.28 7.14 1spyA35 PHE 24 HE2 0.10 -0.15 -0.60 -0.04 7.38 6.69 1spyA35 PHE 24 HZ 0.09 0.04 0.13 -0.04 7.32 7.54 1spyA35 ASP 25 H 0.38 0.46 0.07 -0.55 8.40 8.76 1spyA35 ASP 25 HA 0.25 -0.04 0.27 -0.75 4.63 4.35 1spyA35 ASP 25 HB2 0.12 0.10 0.09 -0.04 2.71 2.98 1spyA35 ASP 25 HB3 0.09 -0.03 0.03 -0.04 2.70 2.75 1spyA35 ILE 26 H 0.14 0.41 -0.60 -0.55 8.25 7.64 1spyA35 ILE 26 HA -0.12 -0.00 0.33 -0.75 4.18 3.63 1spyA35 ILE 26 HB 0.21 0.15 -0.07 -0.04 1.89 2.15 1spyA35 ILE 26 HG12 -0.01 -0.06 -0.04 -0.04 1.49 1.34 1spyA35 ILE 26 HG13 0.09 0.32 -0.06 -0.04 1.21 1.52 1spyA35 ILE 26 HG23 -0.22 -0.02 -0.03 -0.04 0.93 0.62 1spyA35 ILE 26 HD13 0.09 -0.02 -0.11 -0.04 0.88 0.80 1spyA35 PHE 27 H 0.09 0.57 -0.68 -0.55 8.34 7.77 1spyA35 PHE 27 HA -0.06 0.10 0.78 -0.75 4.62 4.68 1spyA35 PHE 27 HB2 -0.15 0.17 0.04 -0.04 3.15 3.17 1spyA35 PHE 27 HB3 -0.15 -0.16 0.11 -0.04 3.06 2.82 1spyA35 PHE 27 HD2 -0.04 0.02 -0.11 -0.04 7.28 7.11 1spyA35 PHE 27 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.25 1spyA35 PHE 27 HZ -0.01 -0.03 -0.04 -0.04 7.32 7.20 1spyA35 VAL 28 H -0.04 0.32 -0.13 -0.55 8.24 7.84 1spyA35 VAL 28 HA -0.09 0.14 0.69 -0.75 4.13 4.11 1spyA35 VAL 28 HB 0.07 -0.05 -0.14 -0.04 2.12 1.95 1spyA35 VAL 28 HG13 0.18 -0.00 -0.36 -0.04 0.97 0.75 1spyA35 VAL 28 HG23 0.07 -0.02 0.01 -0.04 0.95 0.97 1spyA35 LEU 29 H -0.03 0.04 -0.10 -0.55 8.37 7.73 1spyA35 LEU 29 HA -0.02 0.03 0.33 -0.75 4.35 3.94 1spyA35 LEU 29 HB2 -0.01 -0.01 -0.41 -0.04 1.64 1.17 1spyA35 LEU 29 HB3 -0.00 0.02 0.14 -0.04 1.64 1.76 1spyA35 LEU 29 HG -0.01 0.03 0.04 -0.04 1.64 1.67 1spyA35 LEU 29 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1spyA35 LEU 29 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 1spyA35 GLY 30 H 0.00 0.12 0.26 -0.55 8.43 8.26 1spyA35 GLY 30 HA2 0.01 0.09 0.74 -0.51 4.01 4.35 1spyA35 GLY 30 HA3 0.01 -0.04 0.31 -0.51 4.01 3.78 1spyA35 ALA 31 H 0.03 0.25 0.13 -0.55 8.40 8.26 1spyA35 ALA 31 HA 0.02 0.15 0.49 -0.75 4.34 4.25 1spyA35 ALA 31 HB3 0.05 0.01 -0.03 -0.04 1.41 1.40 1spyA35 GLU 32 H 0.04 0.16 0.11 -0.55 8.60 8.36 1spyA35 GLU 32 HA 0.02 0.09 0.37 -0.75 4.29 4.02 1spyA35 GLU 32 HB2 0.03 0.07 0.14 -0.04 2.09 2.29 1spyA35 GLU 32 HB3 0.04 -0.17 0.11 -0.04 1.99 1.93 1spyA35 GLU 32 HG2 0.03 -0.03 -0.09 -0.04 2.34 2.21 1spyA35 GLU 32 HG3 0.02 0.07 -0.20 -0.04 2.34 2.19 1spyA35 ASP 33 H 0.06 -0.12 -0.15 -0.55 8.40 7.64 1spyA35 ASP 33 HA 0.04 0.15 0.31 -0.75 4.63 4.36 1spyA35 ASP 33 HB2 0.02 0.13 -0.62 -0.04 2.71 2.20 1spyA35 ASP 33 HB3 0.02 -0.06 0.01 -0.04 2.70 2.63 1spyA35 GLY 34 H 0.10 -0.09 0.05 -0.55 8.43 7.94 1spyA35 GLY 34 HA2 0.24 0.11 0.22 -0.51 4.01 4.07 1spyA35 GLY 34 HA3 0.08 0.14 0.71 -0.51 4.01 4.43 1spyA35 CYS 35 H 0.17 0.05 0.14 -0.55 8.50 8.31 1spyA35 CYS 35 HA 0.37 0.28 1.03 -0.75 4.58 5.50 1spyA35 CYS 35 HB2 0.08 -0.03 0.00 -0.04 2.97 2.98 1spyA35 CYS 35 HB3 0.09 0.07 -0.16 -0.04 2.97 2.93 1spyA35 ILE 36 H -0.05 0.44 0.26 -0.55 8.25 8.36 1spyA35 ILE 36 HA -0.11 0.26 0.88 -0.75 4.18 4.45 1spyA35 ILE 36 HB -0.27 0.03 0.10 -0.04 1.89 1.71 1spyA35 ILE 36 HG12 -0.31 0.06 0.04 -0.04 1.49 1.23 1spyA35 ILE 36 HG13 -0.23 -0.16 -0.36 -0.04 1.21 0.43 1spyA35 ILE 36 HG23 -0.87 0.01 -0.21 -0.04 0.93 -0.18 1spyA35 ILE 36 HD13 -0.65 0.00 -0.11 -0.04 0.88 0.08 1spyA35 SER 37 H -0.08 0.21 0.12 -0.55 8.46 8.17 1spyA35 SER 37 HA -0.04 0.30 0.79 -0.75 4.49 4.78 1spyA35 SER 37 HB2 -0.03 0.11 0.13 -0.04 3.95 4.12 1spyA35 SER 37 HB3 -0.04 -0.24 0.16 -0.04 3.93 3.77 1spyA35 THR 38 H -0.04 0.60 0.27 -0.55 8.28 8.57 1spyA35 THR 38 HA -0.07 0.02 0.28 -0.75 4.39 3.87 1spyA35 THR 38 HB -0.03 0.00 -0.03 -0.04 4.32 4.22 1spyA35 THR 38 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 1spyA35 LYS 39 H -0.04 0.10 -0.33 -0.55 8.42 7.60 1spyA35 LYS 39 HA -0.04 0.08 0.47 -0.75 4.32 4.08 1spyA35 LYS 39 HB2 -0.03 0.00 0.03 -0.04 1.87 1.83 1spyA35 LYS 39 HB3 -0.03 0.05 0.06 -0.04 1.79 1.83 1spyA35 LYS 39 HG2 -0.02 0.03 0.01 -0.04 1.46 1.45 1spyA35 LYS 39 HG3 -0.03 -0.12 0.02 -0.04 1.46 1.29 1spyA35 LYS 39 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 1spyA35 LYS 39 HD3 -0.01 0.04 0.01 -0.04 1.68 1.67 1spyA35 LYS 39 HE2 -0.01 0.02 0.03 -0.04 2.99 2.98 1spyA35 LYS 39 HE3 -0.02 -0.07 0.06 -0.04 2.99 2.91 1spyA35 GLU 40 H -0.07 0.23 -0.24 -0.55 8.60 7.97 1spyA35 GLU 40 HA -0.08 0.09 0.56 -0.75 4.29 4.10 1spyA35 GLU 40 HB2 -0.08 -0.03 0.26 -0.04 2.09 2.20 1spyA35 GLU 40 HB3 -0.04 0.10 0.05 -0.04 1.99 2.06 1spyA35 GLU 40 HG2 -0.02 -0.07 -0.04 -0.04 2.34 2.17 1spyA35 GLU 40 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.33 1spyA35 LEU 41 H -0.16 0.55 -0.14 -0.55 8.37 8.07 1spyA35 LEU 41 HA -0.39 0.06 0.26 -0.75 4.35 3.53 1spyA35 LEU 41 HB2 -0.29 -0.06 -0.04 -0.04 1.64 1.20 1spyA35 LEU 41 HB3 -0.15 0.21 0.02 -0.04 1.64 1.68 1spyA35 LEU 41 HG -0.49 0.00 -0.02 -0.04 1.64 1.10 1spyA35 LEU 41 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1spyA35 LEU 41 HD23 -0.02 0.00 -0.34 -0.04 0.89 0.50 1spyA35 GLY 42 H -0.13 0.19 -0.88 -0.55 8.43 7.08 1spyA35 GLY 42 HA2 -0.07 0.03 0.29 -0.51 4.01 3.75 1spyA35 GLY 42 HA3 -0.08 0.08 0.24 -0.51 4.01 3.73 1spyA35 LYS 43 H -0.18 0.23 -0.00 -0.55 8.42 7.92 1spyA35 LYS 43 HA -0.17 0.01 0.35 -0.75 4.32 3.76 1spyA35 LYS 43 HB2 -0.48 0.12 0.11 -0.04 1.87 1.58 1spyA35 LYS 43 HB3 -0.43 0.01 0.06 -0.04 1.79 1.39 1spyA35 LYS 43 HG2 -0.10 0.01 0.07 -0.04 1.46 1.40 1spyA35 LYS 43 HG3 -0.12 -0.07 0.10 -0.04 1.46 1.33 1spyA35 LYS 43 HD2 -0.12 0.04 0.14 -0.04 1.69 1.70 1spyA35 LYS 43 HD3 -0.03 0.01 0.05 -0.04 1.68 1.67 1spyA35 LYS 43 HE2 -0.03 -0.00 0.03 -0.04 2.99 2.95 1spyA35 LYS 43 HE3 -0.05 0.02 0.07 -0.04 2.99 2.98 1spyA35 VAL 44 H -0.33 0.21 -0.84 -0.55 8.24 6.73 1spyA35 VAL 44 HA -0.30 0.07 0.40 -0.75 4.13 3.54 1spyA35 VAL 44 HB -0.35 0.08 0.13 -0.04 2.12 1.94 1spyA35 VAL 44 HG13 -0.21 -0.02 -0.20 -0.04 0.97 0.49 1spyA35 VAL 44 HG23 -0.39 0.02 -0.07 -0.04 0.95 0.48 1spyA35 MET 45 H -0.07 0.63 0.03 -0.55 8.47 8.51 1spyA35 MET 45 HA 0.22 0.04 0.33 -0.75 4.52 4.35 1spyA35 MET 45 HB2 0.02 0.13 0.16 -0.04 2.15 2.42 1spyA35 MET 45 HB3 0.06 -0.05 -0.14 -0.04 2.03 1.86 1spyA35 MET 45 HG2 0.39 -0.01 -0.08 -0.04 2.63 2.88 1spyA35 MET 45 HG3 0.19 -0.06 -0.09 -0.04 2.56 2.56 1spyA35 MET 45 HE3 0.05 -0.02 -0.10 -0.04 2.10 1.99 1spyA35 ARG 46 H -0.04 0.48 -0.24 -0.55 8.46 8.10 1spyA35 ARG 46 HA 0.00 0.17 0.48 -0.75 4.34 4.25 1spyA35 ARG 46 HB2 -0.06 0.05 0.13 -0.04 1.90 1.98 1spyA35 ARG 46 HB3 -0.03 -0.03 0.05 -0.04 1.80 1.76 1spyA35 ARG 46 HG2 -0.02 0.07 -0.04 -0.04 1.67 1.65 1spyA35 ARG 46 HG3 -0.06 0.24 -0.13 -0.04 1.67 1.69 1spyA35 ARG 46 HD2 -0.04 -0.08 -0.10 -0.04 3.22 2.96 1spyA35 ARG 46 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1spyA35 MET 47 H -0.05 0.46 -0.14 -0.55 8.47 8.19 1spyA35 MET 47 HA 0.01 -0.02 0.37 -0.75 4.52 4.12 1spyA35 MET 47 HB2 -0.01 0.16 0.10 -0.04 2.15 2.36 1spyA35 MET 47 HB3 0.04 -0.06 0.08 -0.04 2.03 2.05 1spyA35 MET 47 HG2 -0.04 -0.11 0.09 -0.04 2.63 2.53 1spyA35 MET 47 HG3 -0.13 0.15 0.10 -0.04 2.56 2.64 1spyA35 MET 47 HE3 0.25 0.00 -0.01 -0.04 2.10 2.31 1spyA35 LEU 48 H 0.05 0.19 -1.11 -0.55 8.37 6.95 1spyA35 LEU 48 HA -0.00 0.07 0.68 -0.75 4.35 4.34 1spyA35 LEU 48 HB2 0.17 0.14 -0.02 -0.04 1.64 1.89 1spyA35 LEU 48 HB3 0.08 -0.09 0.07 -0.04 1.64 1.67 1spyA35 LEU 48 HG 0.11 -0.02 -0.23 -0.04 1.64 1.46 1spyA35 LEU 48 HD13 0.56 -0.03 -0.13 -0.04 0.93 1.29 1spyA35 LEU 48 HD23 -0.10 -0.02 -0.10 -0.04 0.89 0.63 1spyA35 GLY 49 H 0.02 0.58 -0.27 -0.55 8.43 8.21 1spyA35 GLY 49 HA2 0.01 -0.05 0.38 -0.51 4.01 3.84 1spyA35 GLY 49 HA3 0.01 0.04 0.63 -0.51 4.01 4.19 1spyA35 GLN 50 H 0.01 0.23 0.25 -0.55 8.47 8.41 1spyA35 GLN 50 HA 0.02 0.02 0.43 -0.75 4.36 4.08 1spyA35 GLN 50 HB2 0.05 0.33 -0.53 -0.04 2.15 1.96 1spyA35 GLN 50 HB3 0.03 -0.14 -0.19 -0.04 2.02 1.69 1spyA35 GLN 50 HG2 0.03 0.14 0.30 -0.04 2.40 2.83 1spyA35 GLN 50 HG3 0.06 0.01 -0.09 -0.04 2.39 2.32 1spyA35 GLN 50 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1spyA35 GLN 50 HE22 -0.00 0.02 0.04 -0.04 7.69 7.71 1spyA35 ASN 51 H 0.01 0.13 -0.01 -0.55 8.53 8.11 1spyA35 ASN 51 HA -0.00 0.13 0.68 -0.75 4.76 4.81 1spyA35 ASN 51 HB2 -0.00 0.00 0.19 -0.04 2.88 3.03 1spyA35 ASN 51 HB3 -0.00 0.06 -0.12 -0.04 2.79 2.69 1spyA35 ASN 51 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 1spyA35 ASN 51 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.66 1spyA35 PRO 52 HA -0.00 0.12 0.42 -0.51 4.44 4.48 1spyA35 PRO 52 HB2 -0.00 -0.08 0.14 -0.04 2.28 2.30 1spyA35 PRO 52 HB3 0.00 0.09 0.09 -0.04 2.02 2.17 1spyA35 PRO 52 HG2 0.00 0.00 -0.13 -0.04 2.03 1.86 1spyA35 PRO 52 HG3 0.02 0.08 -0.05 -0.04 2.03 2.04 1spyA35 PRO 52 HD2 0.00 0.16 -0.18 -0.04 3.68 3.62 1spyA35 PRO 52 HD3 0.01 0.05 -0.11 -0.04 3.65 3.56 1spyA35 THR 53 H -0.00 0.13 0.18 -0.55 8.28 8.04 1spyA35 THR 53 HA -0.01 0.32 0.88 -0.75 4.39 4.82 1spyA35 THR 53 HB -0.01 -0.24 0.04 -0.04 4.32 4.08 1spyA35 THR 53 HG23 -0.01 0.06 0.01 -0.04 1.22 1.25 1spyA35 PRO 54 HA -0.02 0.13 0.50 -0.51 4.44 4.54 1spyA35 PRO 54 HB2 -0.01 0.05 0.01 -0.04 2.28 2.28 1spyA35 PRO 54 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 1spyA35 PRO 54 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 1spyA35 PRO 54 HG3 -0.01 0.13 0.10 -0.04 2.03 2.20 1spyA35 PRO 54 HD2 -0.01 0.11 0.26 -0.04 3.68 4.01 1spyA35 PRO 54 HD3 -0.01 0.27 0.21 -0.04 3.65 4.07 1spyA35 GLU 55 H -0.01 0.21 -0.03 -0.55 8.60 8.22 1spyA35 GLU 55 HA -0.01 0.10 0.45 -0.75 4.29 4.08 1spyA35 GLU 55 HB2 -0.01 0.01 0.11 -0.04 2.09 2.17 1spyA35 GLU 55 HB3 -0.00 0.06 -0.04 -0.04 1.99 1.96 1spyA35 GLU 55 HG2 -0.00 -0.02 0.11 -0.04 2.34 2.38 1spyA35 GLU 55 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 1spyA35 GLU 56 H -0.01 0.04 -0.50 -0.55 8.60 7.59 1spyA35 GLU 56 HA -0.00 0.15 0.48 -0.75 4.29 4.16 1spyA35 GLU 56 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 1spyA35 GLU 56 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.01 1spyA35 GLU 56 HG2 -0.00 0.03 -0.04 -0.04 2.34 2.29 1spyA35 GLU 56 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.25 1spyA35 LEU 57 H -0.01 0.24 -0.18 -0.55 8.37 7.87 1spyA35 LEU 57 HA -0.01 0.12 0.44 -0.75 4.35 4.14 1spyA35 LEU 57 HB2 -0.01 0.04 0.20 -0.04 1.64 1.82 1spyA35 LEU 57 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.55 1spyA35 LEU 57 HG -0.01 0.01 0.04 -0.04 1.64 1.65 1spyA35 LEU 57 HD13 -0.02 0.03 -0.09 -0.04 0.93 0.81 1spyA35 LEU 57 HD23 0.01 0.00 -0.06 -0.04 0.89 0.81 1spyA35 GLN 58 H -0.01 0.45 -0.01 -0.55 8.47 8.35 1spyA35 GLN 58 HA -0.01 -0.02 0.33 -0.75 4.36 3.91 1spyA35 GLN 58 HB2 -0.01 0.03 0.12 -0.04 2.15 2.25 1spyA35 GLN 58 HB3 -0.01 0.05 0.11 -0.04 2.02 2.14 1spyA35 GLN 58 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.34 1spyA35 GLN 58 HG3 -0.00 0.04 -0.28 -0.04 2.39 2.10 1spyA35 GLN 58 HE21 -0.00 -0.06 0.10 -0.04 6.97 6.96 1spyA35 GLN 58 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1spyA35 GLU 59 H -0.00 0.30 -0.42 -0.55 8.60 7.92 1spyA35 GLU 59 HA 0.00 0.01 0.35 -0.75 4.29 3.90 1spyA35 GLU 59 HB2 -0.00 0.33 0.18 -0.04 2.09 2.55 1spyA35 GLU 59 HB3 0.00 0.04 -0.04 -0.04 1.99 1.95 1spyA35 GLU 59 HG2 0.00 -0.05 0.06 -0.04 2.34 2.30 1spyA35 GLU 59 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 1spyA35 MET 60 H -0.00 0.31 -0.57 -0.55 8.47 7.66 1spyA35 MET 60 HA 0.01 0.11 0.69 -0.75 4.52 4.57 1spyA35 MET 60 HB2 -0.01 0.11 0.24 -0.04 2.15 2.45 1spyA35 MET 60 HB3 -0.02 -0.09 0.03 -0.04 2.03 1.90 1spyA35 MET 60 HG2 0.00 -0.03 -0.04 -0.04 2.63 2.52 1spyA35 MET 60 HG3 -0.00 0.24 0.06 -0.04 2.56 2.82 1spyA35 MET 60 HE3 -0.02 0.02 -0.08 -0.04 2.10 1.98 1spyA35 ILE 61 H -0.00 0.91 0.14 -0.55 8.25 8.75 1spyA35 ILE 61 HA -0.00 -0.06 0.38 -0.75 4.18 3.74 1spyA35 ILE 61 HB -0.00 0.12 0.09 -0.04 1.89 2.05 1spyA35 ILE 61 HG12 -0.01 -0.09 -0.08 -0.04 1.49 1.28 1spyA35 ILE 61 HG13 -0.01 0.18 -0.04 -0.04 1.21 1.30 1spyA35 ILE 61 HG23 -0.00 -0.03 -0.10 -0.04 0.93 0.76 1spyA35 ILE 61 HD13 -0.02 -0.06 -0.30 -0.04 0.88 0.46 1spyA35 ASP 62 H 0.00 0.43 -0.47 -0.55 8.40 7.82 1spyA35 ASP 62 HA 0.01 0.00 0.34 -0.75 4.63 4.23 1spyA35 ASP 62 HB2 0.01 0.17 0.03 -0.04 2.71 2.88 1spyA35 ASP 62 HB3 0.01 0.01 -0.05 -0.04 2.70 2.62 1spyA35 GLU 63 H 0.01 0.25 -0.26 -0.55 8.60 8.05 1spyA35 GLU 63 HA 0.02 0.17 0.66 -0.75 4.29 4.38 1spyA35 GLU 63 HB2 0.03 0.07 0.09 -0.04 2.09 2.23 1spyA35 GLU 63 HB3 0.04 -0.02 0.05 -0.04 1.99 2.01 1spyA35 GLU 63 HG2 0.02 0.03 -0.17 -0.04 2.34 2.18 1spyA35 GLU 63 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 1spyA35 VAL 64 H 0.01 0.32 -0.15 -0.55 8.24 7.88 1spyA35 VAL 64 HA 0.02 0.09 0.58 -0.75 4.13 4.07 1spyA35 VAL 64 HB -0.01 0.01 0.07 -0.04 2.12 2.15 1spyA35 VAL 64 HG13 -0.03 -0.04 -0.13 -0.04 0.97 0.74 1spyA35 VAL 64 HG23 -0.04 0.04 -0.03 -0.04 0.95 0.89 1spyA35 ASP 65 H 0.01 0.67 -0.10 -0.55 8.40 8.44 1spyA35 ASP 65 HA 0.02 -0.06 0.42 -0.75 4.63 4.26 1spyA35 ASP 65 HB2 0.01 -0.43 0.24 -0.04 2.71 2.49 1spyA35 ASP 65 HB3 0.01 0.07 0.18 -0.04 2.70 2.91 1spyA35 GLU 66 H 0.02 0.89 0.12 -0.55 8.60 9.09 1spyA35 GLU 66 HA 0.02 0.11 0.28 -0.75 4.29 3.95 1spyA35 GLU 66 HB2 0.03 0.08 0.20 -0.04 2.09 2.37 1spyA35 GLU 66 HB3 0.03 -0.05 0.03 -0.04 1.99 1.95 1spyA35 GLU 66 HG2 0.02 0.02 0.06 -0.04 2.34 2.41 1spyA35 GLU 66 HG3 0.03 0.07 0.06 -0.04 2.34 2.46 1spyA35 ASP 67 H 0.03 0.01 -0.20 -0.55 8.40 7.69 1spyA35 ASP 67 HA 0.02 0.27 0.75 -0.75 4.63 4.92 1spyA35 ASP 67 HB2 0.02 0.02 0.16 -0.04 2.71 2.87 1spyA35 ASP 67 HB3 0.02 0.08 -0.10 -0.04 2.70 2.66 1spyA35 GLY 68 H 0.02 0.21 -0.22 -0.55 8.43 7.89 1spyA35 GLY 68 HA2 0.03 0.19 0.90 -0.51 4.01 4.62 1spyA35 GLY 68 HA3 0.03 0.18 0.46 -0.51 4.01 4.17 1spyA35 SER 69 H 0.01 0.15 0.14 -0.55 8.46 8.22 1spyA35 SER 69 HA 0.01 0.08 0.33 -0.75 4.49 4.15 1spyA35 SER 69 HB2 0.01 -0.04 -0.56 -0.04 3.95 3.31 1spyA35 SER 69 HB3 0.01 0.15 0.29 -0.04 3.93 4.34 1spyA35 GLY 70 H 0.01 -0.02 -0.07 -0.55 8.43 7.80 1spyA35 GLY 70 HA2 -0.00 -0.04 0.28 -0.51 4.01 3.74 1spyA35 GLY 70 HA3 -0.00 0.29 0.89 -0.51 4.01 4.69 1spyA35 THR 71 H 0.01 0.01 -0.18 -0.55 8.28 7.57 1spyA35 THR 71 HA -0.02 0.10 0.91 -0.75 4.39 4.62 1spyA35 THR 71 HB 0.01 0.14 -0.05 -0.04 4.32 4.38 1spyA35 THR 71 HG23 0.00 0.06 -0.39 -0.04 1.22 0.85 1spyA35 VAL 72 H -0.02 0.30 0.15 -0.55 8.24 8.12 1spyA35 VAL 72 HA 0.06 0.11 0.85 -0.75 4.13 4.39 1spyA35 VAL 72 HB 0.10 -0.06 0.01 -0.04 2.12 2.12 1spyA35 VAL 72 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 1spyA35 VAL 72 HG23 -0.09 0.01 -0.04 -0.04 0.95 0.78 1spyA35 ASP 73 H 0.12 0.02 0.23 -0.55 8.40 8.24 1spyA35 ASP 73 HA 0.41 0.45 0.98 -0.75 4.63 5.71 1spyA35 ASP 73 HB2 0.10 -0.14 0.13 -0.04 2.71 2.76 1spyA35 ASP 73 HB3 0.11 0.08 0.15 -0.04 2.70 3.00 1spyA35 PHE 74 H 0.01 0.37 0.19 -0.55 8.34 8.36 1spyA35 PHE 74 HA 0.02 0.09 0.31 -0.75 4.62 4.28 1spyA35 PHE 74 HB2 -0.74 0.10 0.14 -0.04 3.15 2.61 1spyA35 PHE 74 HB3 -0.21 0.00 0.03 -0.04 3.06 2.85 1spyA35 PHE 74 HD2 -0.27 0.02 -0.11 -0.04 7.28 6.87 1spyA35 PHE 74 HE2 0.06 0.01 -0.19 -0.04 7.38 7.22 1spyA35 PHE 74 HZ 0.07 0.02 -0.06 -0.04 7.32 7.31 1spyA35 ASP 75 H 0.11 -0.06 -0.66 -0.55 8.40 7.24 1spyA35 ASP 75 HA 0.00 0.19 0.57 -0.75 4.63 4.65 1spyA35 ASP 75 HB2 0.07 -0.08 0.05 -0.04 2.71 2.71 1spyA35 ASP 75 HB3 0.04 0.05 -0.06 -0.04 2.70 2.69 1spyA35 GLU 76 H 0.07 0.00 -0.03 -0.55 8.60 8.09 1spyA35 GLU 76 HA -0.02 0.15 0.50 -0.75 4.29 4.17 1spyA35 GLU 76 HB2 0.09 -0.16 0.26 -0.04 2.09 2.23 1spyA35 GLU 76 HB3 0.03 0.09 0.01 -0.04 1.99 2.08 1spyA35 GLU 76 HG2 0.05 -0.08 0.10 -0.04 2.34 2.37 1spyA35 GLU 76 HG3 0.05 -0.01 0.13 -0.04 2.34 2.47 1spyA35 PHE 77 H 0.19 0.42 -0.02 -0.55 8.34 8.38 1spyA35 PHE 77 HA -0.11 0.02 0.23 -0.75 4.62 4.00 1spyA35 PHE 77 HB2 0.05 -0.03 -0.07 -0.04 3.15 3.06 1spyA35 PHE 77 HB3 -0.08 0.02 -0.07 -0.04 3.06 2.89 1spyA35 PHE 77 HD2 -0.04 -0.04 -0.12 -0.04 7.28 7.04 1spyA35 PHE 77 HE2 -0.01 0.04 -0.16 -0.04 7.38 7.21 1spyA35 PHE 77 HZ -0.01 0.08 -0.22 -0.04 7.32 7.14 1spyA35 LEU 78 H -0.25 0.20 -0.54 -0.55 8.37 7.24 1spyA35 LEU 78 HA -0.70 0.04 0.27 -0.75 4.35 3.21 1spyA35 LEU 78 HB2 -0.31 0.12 0.06 -0.04 1.64 1.47 1spyA35 LEU 78 HB3 -0.26 -0.01 -0.06 -0.04 1.64 1.27 1spyA35 LEU 78 HG -0.54 0.03 0.05 -0.04 1.64 1.13 1spyA35 LEU 78 HD13 -0.37 -0.01 -0.02 -0.04 0.93 0.49 1spyA35 LEU 78 HD23 -1.02 0.01 -0.04 -0.04 0.89 -0.20 1spyA35 VAL 79 H -0.20 0.34 -0.26 -0.55 8.24 7.57 1spyA35 VAL 79 HA -0.24 -0.00 0.41 -0.75 4.13 3.54 1spyA35 VAL 79 HB -0.21 0.12 0.22 -0.04 2.12 2.21 1spyA35 VAL 79 HG13 -0.72 -0.03 -0.05 -0.04 0.97 0.13 1spyA35 VAL 79 HG23 -0.06 0.09 0.11 -0.04 0.95 1.05 1spyA35 MET 80 H -0.21 0.57 -0.13 -0.55 8.47 8.16 1spyA35 MET 80 HA -0.21 0.01 0.32 -0.75 4.52 3.89 1spyA35 MET 80 HB2 -0.04 0.10 0.05 -0.04 2.15 2.22 1spyA35 MET 80 HB3 -0.04 -0.03 -0.05 -0.04 2.03 1.87 1spyA35 MET 80 HG2 -0.13 -0.00 -0.06 -0.04 2.63 2.39 1spyA35 MET 80 HG3 -0.04 -0.01 -0.15 -0.04 2.56 2.32 1spyA35 MET 80 HE3 0.03 -0.03 -0.15 -0.04 2.10 1.91 1spyA35 MET 81 H -0.39 0.47 -0.51 -0.55 8.47 7.49 1spyA35 MET 81 HA -0.25 0.04 0.45 -0.75 4.52 4.01 1spyA35 MET 81 HB2 -0.79 0.17 0.13 -0.04 2.15 1.61 1spyA35 MET 81 HB3 -0.50 -0.01 -0.06 -0.04 2.03 1.42 1spyA35 MET 81 HG2 -0.90 -0.05 -0.11 -0.04 2.63 1.52 1spyA35 MET 81 HG3 -1.26 -0.03 -0.10 -0.04 2.56 1.13 1spyA35 MET 81 HE3 0.16 0.01 -0.08 -0.04 2.10 2.15 1spyA35 VAL 82 H -0.25 0.55 0.00 -0.55 8.24 7.99 1spyA35 VAL 82 HA -0.09 0.05 0.41 -0.75 4.13 3.75 1spyA35 VAL 82 HB -0.04 -0.05 0.10 -0.04 2.12 2.09 1spyA35 VAL 82 HG13 -0.13 0.02 -0.03 -0.04 0.97 0.78 1spyA35 VAL 82 HG23 -0.13 -0.01 0.08 -0.04 0.95 0.84 1spyA35 ARG 83 H -0.16 0.25 -0.75 -0.55 8.46 7.25 1spyA35 ARG 83 HA -0.01 0.10 0.64 -0.75 4.34 4.32 1spyA35 ARG 83 HB2 -0.22 0.06 0.02 -0.04 1.90 1.73 1spyA35 ARG 83 HB3 -0.12 0.07 -0.01 -0.04 1.80 1.70 1spyA35 ARG 83 HG2 0.00 0.00 0.10 -0.04 1.67 1.74 1spyA35 ARG 83 HG3 0.07 -0.01 0.07 -0.04 1.67 1.75 1spyA35 ARG 83 HD2 -0.22 -0.03 -0.03 -0.04 3.22 2.90 1spyA35 ARG 83 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1spyA35 CYS 84 H -0.08 0.42 -0.47 -0.55 8.50 7.82 1spyA35 CYS 84 HA -0.02 0.17 0.81 -0.75 4.58 4.78 1spyA35 CYS 84 HB2 -0.07 0.17 0.14 -0.04 2.97 3.18 1spyA35 CYS 84 HB3 -0.02 -0.08 0.17 -0.04 2.97 3.00 1spyA35 MET 85 H -0.02 0.20 -0.41 -0.55 8.47 7.69 1spyA35 MET 85 HA -0.01 0.12 0.60 -0.75 4.52 4.48 1spyA35 MET 85 HB2 -0.01 0.03 0.16 -0.04 2.15 2.30 1spyA35 MET 85 HB3 -0.00 -0.04 0.13 -0.04 2.03 2.07 1spyA35 MET 85 HG2 -0.03 0.08 -0.14 -0.04 2.63 2.50 1spyA35 MET 85 HG3 -0.04 0.06 0.07 -0.04 2.56 2.61 1spyA35 MET 85 HE3 -0.03 0.07 -0.22 -0.04 2.10 1.88 1spyA35 LYS 86 H -0.00 0.40 -0.45 -0.55 8.42 7.81 1spyA35 LYS 86 HA 0.00 -0.01 0.39 -0.75 4.32 3.95 1spyA35 LYS 86 HB2 0.00 0.12 -0.65 -0.04 1.87 1.29 1spyA35 LYS 86 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.71 1spyA35 LYS 86 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.30 1spyA35 LYS 86 HG3 0.00 0.05 0.06 -0.04 1.46 1.53 1spyA35 LYS 86 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 1spyA35 LYS 86 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.58 1spyA35 LYS 86 HE2 0.01 0.04 -0.05 -0.04 2.99 2.94 1spyA35 LYS 86 HE3 0.00 0.01 -0.12 -0.04 2.99 2.84 1spyA35 ASP 87 H 0.00 0.06 -0.04 -0.55 8.40 7.88 1spyA35 ASP 87 HA 0.00 0.18 0.71 -0.75 4.63 4.77 1spyA35 ASP 87 HB2 0.00 -0.05 -0.09 -0.04 2.71 2.53 1spyA35 ASP 87 HB3 0.00 0.03 0.01 -0.04 2.70 2.70 1spyA35 ASP 88 H 0.00 0.14 -0.01 -0.55 8.40 7.99 1spyA35 ASP 88 HA 0.00 0.15 0.67 -0.75 4.63 4.70 1spyA35 ASP 88 HB2 0.00 0.07 -0.28 -0.04 2.71 2.46 1spyA35 ASP 88 HB3 0.00 -0.01 0.13 -0.04 2.70 2.78 1spyA35 SER 89 H 0.00 0.31 -0.04 -0.55 8.46 8.18 1spyA35 SER 89 HA 0.00 0.15 0.30 -0.75 4.49 4.18 1spyA35 SER 89 HB2 0.00 0.08 -0.54 -0.04 3.95 3.45 1spyA35 SER 89 HB3 0.00 -0.00 -0.07 -0.04 3.93 3.82