============================================================================= 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 77.956 3.398 4.473 -99.200 -91.000 PHE 20 1.000 66.802 -6.230 0.266 -99.200 -91.000 PHE 24 1.000 65.406 -0.138 -6.119 -99.200 -91.000 PHE 27 1.000 56.980 -0.537 -4.517 -99.200 -91.000 PHE 74 1.000 70.034 -4.018 -6.275 -99.200 -91.000 PHE 77 1.000 66.751 -1.428 -0.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spyA5 MET 1 HA 0.00 -0.03 0.22 -0.75 4.52 3.96 1spyA5 MET 1 HB2 0.00 -0.03 0.07 -0.04 2.15 2.15 1spyA5 MET 1 HB3 0.00 -0.01 -0.07 -0.04 2.03 1.91 1spyA5 MET 1 HG2 0.00 -0.00 0.00 -0.04 2.63 2.59 1spyA5 MET 1 HG3 0.00 0.01 0.05 -0.04 2.56 2.58 1spyA5 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1spyA5 ASP 2 H 0.00 0.11 0.05 -0.55 8.40 8.02 1spyA5 ASP 2 HA 0.01 0.20 0.84 -0.75 4.63 4.92 1spyA5 ASP 2 HB2 -0.00 -0.09 0.17 -0.04 2.71 2.75 1spyA5 ASP 2 HB3 0.00 0.03 -0.02 -0.04 2.70 2.66 1spyA5 ASP 3 H 0.01 0.22 0.17 -0.55 8.40 8.24 1spyA5 ASP 3 HA 0.02 0.19 0.73 -0.75 4.63 4.82 1spyA5 ASP 3 HB2 0.04 0.06 -0.24 -0.04 2.71 2.53 1spyA5 ASP 3 HB3 0.07 -0.25 -0.02 -0.04 2.70 2.46 1spyA5 ILE 4 H -0.04 0.24 0.17 -0.55 8.25 8.08 1spyA5 ILE 4 HA -0.10 0.13 0.48 -0.75 4.18 3.94 1spyA5 ILE 4 HB -0.26 0.07 0.09 -0.04 1.89 1.75 1spyA5 ILE 4 HG12 -0.34 -0.15 0.20 -0.04 1.49 1.15 1spyA5 ILE 4 HG13 -1.19 0.08 -0.12 -0.04 1.21 -0.06 1spyA5 ILE 4 HG23 -0.10 0.03 0.07 -0.04 0.93 0.89 1spyA5 ILE 4 HD13 -0.39 0.04 0.03 -0.04 0.88 0.52 1spyA5 TYR 5 H -0.05 0.12 -0.02 -0.55 8.29 7.79 1spyA5 TYR 5 HA -0.04 0.12 0.43 -0.75 4.56 4.31 1spyA5 TYR 5 HB2 -0.04 -0.00 0.05 -0.04 3.06 3.03 1spyA5 TYR 5 HB3 -0.06 0.02 0.07 -0.04 2.98 2.98 1spyA5 TYR 5 HD2 -0.05 -0.02 0.07 -0.04 7.15 7.11 1spyA5 TYR 5 HE2 -0.04 0.07 0.03 -0.04 6.85 6.87 1spyA5 LYS 6 H 0.05 0.09 -0.68 -0.55 8.42 7.33 1spyA5 LYS 6 HA 0.03 0.03 0.32 -0.75 4.32 3.94 1spyA5 LYS 6 HB2 0.03 -0.09 0.11 -0.04 1.87 1.88 1spyA5 LYS 6 HB3 0.01 0.12 0.06 -0.04 1.79 1.93 1spyA5 LYS 6 HG2 0.01 0.03 0.01 -0.04 1.46 1.46 1spyA5 LYS 6 HG3 0.01 -0.02 0.09 -0.04 1.46 1.51 1spyA5 LYS 6 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 1spyA5 LYS 6 HD3 0.02 -0.02 0.02 -0.04 1.68 1.65 1spyA5 LYS 6 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1spyA5 LYS 6 HE3 0.02 0.01 0.00 -0.04 2.99 2.97 1spyA5 ALA 7 H -0.02 0.36 -0.41 -0.55 8.40 7.78 1spyA5 ALA 7 HA -0.01 0.07 0.48 -0.75 4.34 4.13 1spyA5 ALA 7 HB3 -0.03 0.06 0.06 -0.04 1.41 1.46 1spyA5 ALA 8 H -0.00 0.26 -0.25 -0.55 8.40 7.85 1spyA5 ALA 8 HA -0.02 0.05 0.37 -0.75 4.34 3.99 1spyA5 ALA 8 HB3 0.02 -0.02 0.13 -0.04 1.41 1.49 1spyA5 VAL 9 H -0.01 0.30 -0.12 -0.55 8.24 7.86 1spyA5 VAL 9 HA -0.04 0.00 0.39 -0.75 4.13 3.72 1spyA5 VAL 9 HB -0.01 0.09 0.08 -0.04 2.12 2.24 1spyA5 VAL 9 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.88 1spyA5 VAL 9 HG23 -0.09 -0.02 0.03 -0.04 0.95 0.83 1spyA5 GLU 10 H 0.00 0.20 -0.41 -0.55 8.60 7.84 1spyA5 GLU 10 HA 0.01 -0.00 0.37 -0.75 4.29 3.92 1spyA5 GLU 10 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 1spyA5 GLU 10 HB3 -0.00 0.14 0.16 -0.04 1.99 2.25 1spyA5 GLU 10 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.23 1spyA5 GLU 10 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 1spyA5 GLN 11 H -0.00 0.40 -0.42 -0.55 8.47 7.90 1spyA5 GLN 11 HA 0.00 -0.02 0.42 -0.75 4.36 4.01 1spyA5 GLN 11 HB2 -0.01 0.28 0.23 -0.04 2.15 2.62 1spyA5 GLN 11 HB3 0.00 -0.10 -0.01 -0.04 2.02 1.87 1spyA5 GLN 11 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 1spyA5 GLN 11 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.36 1spyA5 GLN 11 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1spyA5 GLN 11 HE22 -0.03 -0.09 -0.18 -0.04 7.69 7.35 1spyA5 LEU 12 H 0.01 0.26 -0.24 -0.55 8.37 7.85 1spyA5 LEU 12 HA 0.03 -0.03 0.50 -0.75 4.35 4.10 1spyA5 LEU 12 HB2 0.03 0.16 0.12 -0.04 1.64 1.91 1spyA5 LEU 12 HB3 0.07 -0.13 0.04 -0.04 1.64 1.58 1spyA5 LEU 12 HG -0.00 0.14 0.07 -0.04 1.64 1.81 1spyA5 LEU 12 HD13 -0.05 -0.04 -0.03 -0.04 0.93 0.78 1spyA5 LEU 12 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.84 1spyA5 THR 13 H 0.04 0.04 0.22 -0.55 8.28 8.03 1spyA5 THR 13 HA 0.04 0.30 0.78 -0.75 4.39 4.75 1spyA5 THR 13 HB 0.03 -0.22 0.06 -0.04 4.32 4.15 1spyA5 THR 13 HG23 0.02 0.05 0.07 -0.04 1.22 1.32 1spyA5 GLU 14 H 0.04 0.26 0.18 -0.55 8.60 8.53 1spyA5 GLU 14 HA 0.07 0.09 0.35 -0.75 4.29 4.05 1spyA5 GLU 14 HB2 0.04 0.08 0.14 -0.04 2.09 2.30 1spyA5 GLU 14 HB3 0.03 -0.03 0.16 -0.04 1.99 2.10 1spyA5 GLU 14 HG2 0.03 0.01 -0.24 -0.04 2.34 2.10 1spyA5 GLU 14 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 1spyA5 GLU 15 H 0.04 0.08 -0.26 -0.55 8.60 7.91 1spyA5 GLU 15 HA 0.03 0.11 0.41 -0.75 4.29 4.09 1spyA5 GLU 15 HB2 0.02 0.06 0.06 -0.04 2.09 2.20 1spyA5 GLU 15 HB3 0.02 0.00 0.08 -0.04 1.99 2.06 1spyA5 GLU 15 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 1spyA5 GLU 15 HG3 0.03 -0.23 -0.03 -0.04 2.34 2.06 1spyA5 GLN 16 H 0.06 0.24 -0.37 -0.55 8.47 7.85 1spyA5 GLN 16 HA 0.04 0.14 0.63 -0.75 4.36 4.42 1spyA5 GLN 16 HB2 0.04 0.05 0.12 -0.04 2.15 2.32 1spyA5 GLN 16 HB3 0.06 -0.06 0.29 -0.04 2.02 2.26 1spyA5 GLN 16 HG2 0.07 -0.01 0.06 -0.04 2.40 2.47 1spyA5 GLN 16 HG3 0.12 0.06 -0.30 -0.04 2.39 2.23 1spyA5 GLN 16 HE21 0.16 -0.08 -0.34 -0.04 6.97 6.67 1spyA5 GLN 16 HE22 -0.08 0.04 0.01 -0.04 7.69 7.61 1spyA5 LYS 17 H 0.13 0.65 0.05 -0.55 8.42 8.68 1spyA5 LYS 17 HA 0.34 0.00 0.36 -0.75 4.32 4.27 1spyA5 LYS 17 HB2 0.19 0.08 0.06 -0.04 1.87 2.16 1spyA5 LYS 17 HB3 0.45 -0.03 0.01 -0.04 1.79 2.18 1spyA5 LYS 17 HG2 0.25 -0.02 0.00 -0.04 1.46 1.65 1spyA5 LYS 17 HG3 0.16 -0.06 -0.03 -0.04 1.46 1.49 1spyA5 LYS 17 HD2 0.09 0.16 -0.23 -0.04 1.69 1.67 1spyA5 LYS 17 HD3 0.12 -0.04 -0.43 -0.04 1.68 1.30 1spyA5 LYS 17 HE2 0.26 -0.05 -0.06 -0.04 2.99 3.10 1spyA5 LYS 17 HE3 0.17 -0.01 -0.05 -0.04 2.99 3.05 1spyA5 ASN 18 H 0.12 0.20 -0.90 -0.55 8.53 7.40 1spyA5 ASN 18 HA 0.08 0.00 0.40 -0.75 4.76 4.49 1spyA5 ASN 18 HB2 0.05 0.24 0.04 -0.04 2.88 3.18 1spyA5 ASN 18 HB3 0.04 -0.03 0.01 -0.04 2.79 2.77 1spyA5 ASN 18 HD21 0.02 -0.06 0.01 -0.04 7.03 6.96 1spyA5 ASN 18 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.65 1spyA5 GLU 19 H 0.09 0.41 -0.22 -0.55 8.60 8.34 1spyA5 GLU 19 HA 0.03 0.06 0.39 -0.75 4.29 4.02 1spyA5 GLU 19 HB2 -0.02 0.17 0.24 -0.04 2.09 2.44 1spyA5 GLU 19 HB3 -0.18 0.00 0.03 -0.04 1.99 1.80 1spyA5 GLU 19 HG2 -0.08 0.03 0.02 -0.04 2.34 2.26 1spyA5 GLU 19 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 1spyA5 PHE 20 H 0.20 0.22 -0.11 -0.55 8.34 8.10 1spyA5 PHE 20 HA 0.23 0.10 0.28 -0.75 4.62 4.47 1spyA5 PHE 20 HB2 0.24 0.03 0.10 -0.04 3.15 3.48 1spyA5 PHE 20 HB3 0.38 -0.03 -0.09 -0.04 3.06 3.28 1spyA5 PHE 20 HD2 0.19 0.00 -0.04 -0.04 7.28 7.39 1spyA5 PHE 20 HE2 0.14 0.05 -0.07 -0.04 7.38 7.46 1spyA5 PHE 20 HZ 0.03 0.02 -0.05 -0.04 7.32 7.27 1spyA5 LYS 21 H 0.44 0.43 -0.37 -0.55 8.42 8.37 1spyA5 LYS 21 HA 0.40 -0.06 0.37 -0.75 4.32 4.28 1spyA5 LYS 21 HB2 0.09 0.21 0.18 -0.04 1.87 2.32 1spyA5 LYS 21 HB3 0.09 0.11 0.18 -0.04 1.79 2.13 1spyA5 LYS 21 HG2 -0.06 0.02 -0.01 -0.04 1.46 1.38 1spyA5 LYS 21 HG3 0.03 -0.09 -0.02 -0.04 1.46 1.34 1spyA5 LYS 21 HD2 -0.39 -0.05 0.02 -0.04 1.69 1.23 1spyA5 LYS 21 HD3 -0.95 0.01 0.04 -0.04 1.68 0.73 1spyA5 LYS 21 HE2 -0.30 0.05 -0.04 -0.04 2.99 2.65 1spyA5 LYS 21 HE3 -0.20 0.00 -0.01 -0.04 2.99 2.74 1spyA5 ALA 22 H 0.13 0.51 -0.06 -0.55 8.40 8.44 1spyA5 ALA 22 HA 0.05 -0.04 0.34 -0.75 4.34 3.94 1spyA5 ALA 22 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 1spyA5 ALA 23 H 0.22 0.27 -0.97 -0.55 8.40 7.37 1spyA5 ALA 23 HA 0.14 0.12 0.75 -0.75 4.34 4.60 1spyA5 ALA 23 HB3 0.21 0.02 0.00 -0.04 1.41 1.60 1spyA5 PHE 24 H 0.33 0.50 0.10 -0.55 8.34 8.71 1spyA5 PHE 24 HA 0.04 0.15 0.75 -0.75 4.62 4.81 1spyA5 PHE 24 HB2 -0.12 -0.01 -0.09 -0.04 3.15 2.89 1spyA5 PHE 24 HB3 0.21 0.02 0.10 -0.04 3.06 3.36 1spyA5 PHE 24 HD2 -0.22 0.02 -0.15 -0.04 7.28 6.90 1spyA5 PHE 24 HE2 0.01 0.02 -0.13 -0.04 7.38 7.24 1spyA5 PHE 24 HZ 0.06 0.12 0.15 -0.04 7.32 7.62 1spyA5 ASP 25 H 0.22 0.71 0.21 -0.55 8.40 8.98 1spyA5 ASP 25 HA -0.20 -0.00 0.32 -0.75 4.63 4.00 1spyA5 ASP 25 HB2 0.10 0.15 0.10 -0.04 2.71 3.01 1spyA5 ASP 25 HB3 -0.03 0.04 -0.07 -0.04 2.70 2.60 1spyA5 ILE 26 H -0.13 0.14 -1.05 -0.55 8.25 6.66 1spyA5 ILE 26 HA -0.34 0.06 0.39 -0.75 4.18 3.54 1spyA5 ILE 26 HB -0.45 0.12 -0.18 -0.04 1.89 1.33 1spyA5 ILE 26 HG12 -0.17 -0.09 -0.05 -0.04 1.49 1.14 1spyA5 ILE 26 HG13 -0.09 0.07 -0.15 -0.04 1.21 1.01 1spyA5 ILE 26 HG23 -0.91 -0.02 0.06 -0.04 0.93 0.03 1spyA5 ILE 26 HD13 -0.07 -0.04 0.09 -0.04 0.88 0.82 1spyA5 PHE 27 H -0.26 0.27 -0.80 -0.55 8.34 6.99 1spyA5 PHE 27 HA -0.11 0.13 0.67 -0.75 4.62 4.56 1spyA5 PHE 27 HB2 -0.27 0.11 -0.04 -0.04 3.15 2.90 1spyA5 PHE 27 HB3 -0.14 -0.14 0.17 -0.04 3.06 2.90 1spyA5 PHE 27 HD2 -0.10 0.00 -0.06 -0.04 7.28 7.09 1spyA5 PHE 27 HE2 -0.03 0.02 -0.02 -0.04 7.38 7.31 1spyA5 PHE 27 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 1spyA5 VAL 28 H -0.16 0.31 -0.16 -0.55 8.24 7.67 1spyA5 VAL 28 HA -0.11 0.34 0.55 -0.75 4.13 4.15 1spyA5 VAL 28 HB -0.11 0.07 0.07 -0.04 2.12 2.11 1spyA5 VAL 28 HG13 -0.02 -0.00 0.13 -0.04 0.97 1.04 1spyA5 VAL 28 HG23 -0.31 -0.02 -0.26 -0.04 0.95 0.32 1spyA5 LEU 29 H -0.04 0.04 -0.62 -0.55 8.37 7.20 1spyA5 LEU 29 HA -0.03 -0.03 0.28 -0.75 4.35 3.82 1spyA5 LEU 29 HB2 -0.01 0.00 0.02 -0.04 1.64 1.61 1spyA5 LEU 29 HB3 -0.02 0.02 0.04 -0.04 1.64 1.64 1spyA5 LEU 29 HG -0.00 0.01 -0.13 -0.04 1.64 1.47 1spyA5 LEU 29 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1spyA5 LEU 29 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 1spyA5 GLY 30 H -0.02 0.03 0.26 -0.55 8.43 8.16 1spyA5 GLY 30 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.86 1spyA5 GLY 30 HA3 -0.01 -0.08 0.51 -0.51 4.01 3.92 1spyA5 ALA 31 H 0.00 0.01 0.13 -0.55 8.40 7.99 1spyA5 ALA 31 HA 0.01 -0.05 0.30 -0.75 4.34 3.84 1spyA5 ALA 31 HB3 0.01 0.00 -0.24 -0.04 1.41 1.14 1spyA5 GLU 32 H 0.02 0.09 0.03 -0.55 8.60 8.20 1spyA5 GLU 32 HA 0.02 0.03 0.31 -0.75 4.29 3.88 1spyA5 GLU 32 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 1spyA5 GLU 32 HB3 0.04 -0.03 0.09 -0.04 1.99 2.04 1spyA5 GLU 32 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 1spyA5 GLU 32 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1spyA5 ASP 33 H 0.05 0.05 -0.16 -0.55 8.40 7.79 1spyA5 ASP 33 HA 0.03 0.17 0.51 -0.75 4.63 4.59 1spyA5 ASP 33 HB2 0.03 0.04 -0.55 -0.04 2.71 2.19 1spyA5 ASP 33 HB3 0.04 -0.08 -0.00 -0.04 2.70 2.62 1spyA5 GLY 34 H 0.04 0.29 0.11 -0.55 8.43 8.32 1spyA5 GLY 34 HA2 0.12 0.06 0.32 -0.51 4.01 4.00 1spyA5 GLY 34 HA3 0.17 -0.01 0.41 -0.51 4.01 4.07 1spyA5 CYS 35 H 0.07 0.20 -0.30 -0.55 8.50 7.93 1spyA5 CYS 35 HA 0.41 0.19 0.96 -0.75 4.58 5.38 1spyA5 CYS 35 HB2 0.11 0.02 -0.34 -0.04 2.97 2.72 1spyA5 CYS 35 HB3 0.13 0.01 -0.32 -0.04 2.97 2.75 1spyA5 ILE 36 H 0.17 0.63 0.28 -0.55 8.25 8.77 1spyA5 ILE 36 HA -0.06 0.33 0.92 -0.75 4.18 4.62 1spyA5 ILE 36 HB -0.10 -0.01 0.10 -0.04 1.89 1.83 1spyA5 ILE 36 HG12 0.23 0.09 0.07 -0.04 1.49 1.84 1spyA5 ILE 36 HG13 0.02 -0.05 -0.24 -0.04 1.21 0.90 1spyA5 ILE 36 HG23 -0.66 -0.02 -0.47 -0.04 0.93 -0.26 1spyA5 ILE 36 HD13 -0.11 -0.01 -0.19 -0.04 0.88 0.53 1spyA5 SER 37 H -0.02 0.21 0.19 -0.55 8.46 8.30 1spyA5 SER 37 HA 0.00 0.30 0.69 -0.75 4.49 4.73 1spyA5 SER 37 HB2 -0.01 0.12 0.15 -0.04 3.95 4.17 1spyA5 SER 37 HB3 -0.02 -0.11 0.10 -0.04 3.93 3.86 1spyA5 THR 38 H -0.00 0.53 0.30 -0.55 8.28 8.57 1spyA5 THR 38 HA 0.00 0.04 0.37 -0.75 4.39 4.05 1spyA5 THR 38 HB -0.00 -0.03 0.05 -0.04 4.32 4.30 1spyA5 THR 38 HG23 0.00 0.03 0.03 -0.04 1.22 1.24 1spyA5 LYS 39 H -0.02 0.12 -0.30 -0.55 8.42 7.66 1spyA5 LYS 39 HA -0.04 0.08 0.46 -0.75 4.32 4.07 1spyA5 LYS 39 HB2 -0.04 0.05 0.12 -0.04 1.87 1.96 1spyA5 LYS 39 HB3 -0.02 -0.00 0.09 -0.04 1.79 1.81 1spyA5 LYS 39 HG2 -0.03 -0.13 -0.04 -0.04 1.46 1.22 1spyA5 LYS 39 HG3 -0.05 0.07 -0.38 -0.04 1.46 1.06 1spyA5 LYS 39 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.65 1spyA5 LYS 39 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1spyA5 LYS 39 HE2 -0.01 -0.06 0.04 -0.04 2.99 2.92 1spyA5 LYS 39 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 1spyA5 GLU 40 H -0.07 0.47 -0.58 -0.55 8.60 7.87 1spyA5 GLU 40 HA -0.31 0.16 0.70 -0.75 4.29 4.08 1spyA5 GLU 40 HB2 -0.11 0.13 0.08 -0.04 2.09 2.14 1spyA5 GLU 40 HB3 -0.26 0.07 0.07 -0.04 1.99 1.83 1spyA5 GLU 40 HG2 -0.06 -0.19 -0.07 -0.04 2.34 1.97 1spyA5 GLU 40 HG3 -0.03 -0.09 0.16 -0.04 2.34 2.33 1spyA5 LEU 41 H -0.07 0.24 -0.10 -0.55 8.37 7.90 1spyA5 LEU 41 HA -0.08 0.10 0.33 -0.75 4.35 3.94 1spyA5 LEU 41 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 1spyA5 LEU 41 HB3 0.03 0.04 -0.07 -0.04 1.64 1.60 1spyA5 LEU 41 HG 0.09 -0.02 -0.04 -0.04 1.64 1.62 1spyA5 LEU 41 HD13 0.16 -0.01 -0.07 -0.04 0.93 0.96 1spyA5 LEU 41 HD23 0.23 0.02 -0.02 -0.04 0.89 1.07 1spyA5 GLY 42 H -0.07 0.16 -0.46 -0.55 8.43 7.52 1spyA5 GLY 42 HA2 -0.01 0.09 0.32 -0.51 4.01 3.90 1spyA5 GLY 42 HA3 -0.04 0.04 0.24 -0.51 4.01 3.75 1spyA5 LYS 43 H -0.12 0.19 -0.06 -0.55 8.42 7.87 1spyA5 LYS 43 HA -0.05 0.03 0.32 -0.75 4.32 3.87 1spyA5 LYS 43 HB2 -0.11 0.03 0.06 -0.04 1.87 1.80 1spyA5 LYS 43 HB3 -0.13 -0.02 0.14 -0.04 1.79 1.73 1spyA5 LYS 43 HG2 -0.39 0.00 0.03 -0.04 1.46 1.06 1spyA5 LYS 43 HG3 -0.60 0.08 -0.20 -0.04 1.46 0.70 1spyA5 LYS 43 HD2 -0.30 0.03 0.11 -0.04 1.69 1.48 1spyA5 LYS 43 HD3 -1.07 -0.00 0.05 -0.04 1.68 0.62 1spyA5 LYS 43 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 1spyA5 LYS 43 HE3 -0.12 0.02 -0.02 -0.04 2.99 2.84 1spyA5 VAL 44 H -0.18 0.19 -0.81 -0.55 8.24 6.89 1spyA5 VAL 44 HA 0.02 0.07 0.46 -0.75 4.13 3.92 1spyA5 VAL 44 HB -0.12 -0.02 0.13 -0.04 2.12 2.07 1spyA5 VAL 44 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 1spyA5 VAL 44 HG23 -0.27 0.01 0.00 -0.04 0.95 0.65 1spyA5 MET 45 H 0.03 0.61 -0.03 -0.55 8.47 8.53 1spyA5 MET 45 HA 0.22 -0.09 0.38 -0.75 4.52 4.27 1spyA5 MET 45 HB2 0.05 0.18 0.33 -0.04 2.15 2.67 1spyA5 MET 45 HB3 0.07 0.07 -0.01 -0.04 2.03 2.12 1spyA5 MET 45 HG2 0.20 -0.08 0.00 -0.04 2.63 2.71 1spyA5 MET 45 HG3 0.09 -0.08 -0.08 -0.04 2.56 2.46 1spyA5 MET 45 HE3 0.03 -0.02 -0.13 -0.04 2.10 1.95 1spyA5 ARG 46 H 0.04 0.31 -0.17 -0.55 8.46 8.09 1spyA5 ARG 46 HA 0.05 0.28 0.28 -0.75 4.34 4.19 1spyA5 ARG 46 HB2 0.03 -0.03 0.03 -0.04 1.90 1.89 1spyA5 ARG 46 HB3 0.02 -0.03 0.06 -0.04 1.80 1.81 1spyA5 ARG 46 HG2 0.02 0.25 0.05 -0.04 1.67 1.95 1spyA5 ARG 46 HG3 0.02 -0.05 -0.23 -0.04 1.67 1.38 1spyA5 ARG 46 HD2 -0.00 -0.04 -0.08 -0.04 3.22 3.05 1spyA5 ARG 46 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.15 1spyA5 MET 47 H 0.06 0.28 -0.45 -0.55 8.47 7.81 1spyA5 MET 47 HA 0.06 -0.03 0.33 -0.75 4.52 4.12 1spyA5 MET 47 HB2 0.09 0.10 0.28 -0.04 2.15 2.58 1spyA5 MET 47 HB3 0.12 -0.04 -0.01 -0.04 2.03 2.05 1spyA5 MET 47 HG2 0.09 -0.06 0.09 -0.04 2.63 2.71 1spyA5 MET 47 HG3 0.08 0.00 0.07 -0.04 2.56 2.67 1spyA5 MET 47 HE3 0.17 -0.01 0.06 -0.04 2.10 2.28 1spyA5 LEU 48 H 0.10 0.22 -0.91 -0.55 8.37 7.24 1spyA5 LEU 48 HA 0.00 0.14 0.82 -0.75 4.35 4.56 1spyA5 LEU 48 HB2 0.18 0.15 -0.01 -0.04 1.64 1.91 1spyA5 LEU 48 HB3 0.01 -0.11 -0.02 -0.04 1.64 1.49 1spyA5 LEU 48 HG -0.07 0.09 -0.07 -0.04 1.64 1.55 1spyA5 LEU 48 HD13 0.06 0.02 -0.15 -0.04 0.93 0.83 1spyA5 LEU 48 HD23 -0.71 -0.04 -0.04 -0.04 0.89 0.05 1spyA5 GLY 49 H 0.06 0.26 -0.21 -0.55 8.43 7.99 1spyA5 GLY 49 HA2 0.03 -0.00 0.31 -0.51 4.01 3.84 1spyA5 GLY 49 HA3 0.03 0.09 0.85 -0.51 4.01 4.47 1spyA5 GLN 50 H 0.06 0.09 -0.08 -0.55 8.47 7.99 1spyA5 GLN 50 HA 0.04 -0.07 0.32 -0.75 4.36 3.89 1spyA5 GLN 50 HB2 0.10 0.06 0.09 -0.04 2.15 2.36 1spyA5 GLN 50 HB3 0.05 -0.01 -0.04 -0.04 2.02 1.98 1spyA5 GLN 50 HG2 0.04 0.01 -0.03 -0.04 2.40 2.38 1spyA5 GLN 50 HG3 0.04 -0.01 0.04 -0.04 2.39 2.42 1spyA5 GLN 50 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.94 1spyA5 GLN 50 HE22 0.06 0.01 -0.03 -0.04 7.69 7.69 1spyA5 ASN 51 H 0.03 0.04 0.06 -0.55 8.53 8.11 1spyA5 ASN 51 HA 0.03 0.12 0.71 -0.75 4.76 4.87 1spyA5 ASN 51 HB2 0.02 -0.05 0.15 -0.04 2.88 2.96 1spyA5 ASN 51 HB3 0.03 0.11 -0.07 -0.04 2.79 2.82 1spyA5 ASN 51 HD21 0.02 -0.10 0.02 -0.04 7.03 6.92 1spyA5 ASN 51 HD22 0.03 0.69 0.08 -0.04 7.74 8.49 1spyA5 PRO 52 HA 0.01 0.10 0.41 -0.51 4.44 4.45 1spyA5 PRO 52 HB2 0.01 -0.09 0.16 -0.04 2.28 2.32 1spyA5 PRO 52 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 1spyA5 PRO 52 HG2 0.02 0.01 -0.11 -0.04 2.03 1.90 1spyA5 PRO 52 HG3 0.02 0.07 -0.04 -0.04 2.03 2.03 1spyA5 PRO 52 HD2 0.04 0.15 -0.08 -0.04 3.68 3.75 1spyA5 PRO 52 HD3 0.03 0.08 -0.29 -0.04 3.65 3.43 1spyA5 THR 53 H 0.01 0.09 0.15 -0.55 8.28 7.97 1spyA5 THR 53 HA 0.00 0.31 0.87 -0.75 4.39 4.82 1spyA5 THR 53 HB 0.00 -0.17 0.07 -0.04 4.32 4.17 1spyA5 THR 53 HG23 0.00 0.07 -0.01 -0.04 1.22 1.23 1spyA5 PRO 54 HA -0.00 0.11 0.49 -0.51 4.44 4.53 1spyA5 PRO 54 HB2 -0.00 0.05 0.00 -0.04 2.28 2.29 1spyA5 PRO 54 HB3 -0.01 0.08 0.10 -0.04 2.02 2.16 1spyA5 PRO 54 HG2 -0.00 -0.00 0.14 -0.04 2.03 2.13 1spyA5 PRO 54 HG3 -0.00 0.13 0.10 -0.04 2.03 2.22 1spyA5 PRO 54 HD2 0.00 0.12 0.25 -0.04 3.68 4.01 1spyA5 PRO 54 HD3 -0.00 0.27 0.21 -0.04 3.65 4.08 1spyA5 GLU 55 H -0.00 0.21 0.01 -0.55 8.60 8.27 1spyA5 GLU 55 HA -0.00 0.06 0.32 -0.75 4.29 3.92 1spyA5 GLU 55 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 1spyA5 GLU 55 HB3 0.00 -0.01 0.00 -0.04 1.99 1.95 1spyA5 GLU 55 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 1spyA5 GLU 55 HG3 -0.00 0.03 -0.09 -0.04 2.34 2.24 1spyA5 GLU 56 H 0.00 0.04 -0.58 -0.55 8.60 7.52 1spyA5 GLU 56 HA -0.00 0.12 0.46 -0.75 4.29 4.11 1spyA5 GLU 56 HB2 0.00 -0.08 0.05 -0.04 2.09 2.01 1spyA5 GLU 56 HB3 0.00 0.07 -0.07 -0.04 1.99 1.95 1spyA5 GLU 56 HG2 0.00 0.05 0.02 -0.04 2.34 2.36 1spyA5 GLU 56 HG3 0.00 -0.04 -0.05 -0.04 2.34 2.21 1spyA5 LEU 57 H -0.00 0.19 -0.17 -0.55 8.37 7.84 1spyA5 LEU 57 HA -0.00 0.07 0.39 -0.75 4.35 4.05 1spyA5 LEU 57 HB2 -0.00 0.04 0.36 -0.04 1.64 2.00 1spyA5 LEU 57 HB3 -0.00 -0.06 0.11 -0.04 1.64 1.64 1spyA5 LEU 57 HG 0.01 -0.01 0.00 -0.04 1.64 1.60 1spyA5 LEU 57 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 1spyA5 LEU 57 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 1spyA5 GLN 58 H -0.00 0.43 0.04 -0.55 8.47 8.40 1spyA5 GLN 58 HA -0.00 -0.06 0.37 -0.75 4.36 3.91 1spyA5 GLN 58 HB2 -0.00 0.11 0.06 -0.04 2.15 2.27 1spyA5 GLN 58 HB3 -0.00 0.04 -0.04 -0.04 2.02 1.98 1spyA5 GLN 58 HG2 -0.00 -0.07 0.04 -0.04 2.40 2.33 1spyA5 GLN 58 HG3 -0.00 0.02 0.00 -0.04 2.39 2.37 1spyA5 GLN 58 HE21 -0.00 -0.04 -0.00 -0.04 6.97 6.88 1spyA5 GLN 58 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.68 1spyA5 GLU 59 H -0.00 0.24 -0.80 -0.55 8.60 7.49 1spyA5 GLU 59 HA -0.00 0.01 0.36 -0.75 4.29 3.91 1spyA5 GLU 59 HB2 -0.00 0.16 0.16 -0.04 2.09 2.37 1spyA5 GLU 59 HB3 -0.00 0.18 0.09 -0.04 1.99 2.21 1spyA5 GLU 59 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 1spyA5 GLU 59 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.35 1spyA5 MET 60 H -0.01 0.68 -0.40 -0.55 8.47 8.19 1spyA5 MET 60 HA -0.02 0.18 0.86 -0.75 4.52 4.78 1spyA5 MET 60 HB2 -0.02 0.11 0.20 -0.04 2.15 2.40 1spyA5 MET 60 HB3 -0.04 -0.09 0.00 -0.04 2.03 1.86 1spyA5 MET 60 HG2 -0.01 0.00 -0.09 -0.04 2.63 2.49 1spyA5 MET 60 HG3 -0.01 0.24 -0.09 -0.04 2.56 2.66 1spyA5 MET 60 HE3 -0.01 -0.03 -0.11 -0.04 2.10 1.91 1spyA5 ILE 61 H -0.01 0.60 0.16 -0.55 8.25 8.45 1spyA5 ILE 61 HA -0.02 -0.02 0.43 -0.75 4.18 3.81 1spyA5 ILE 61 HB -0.01 0.06 0.11 -0.04 1.89 2.01 1spyA5 ILE 61 HG12 0.00 -0.04 -0.05 -0.04 1.49 1.36 1spyA5 ILE 61 HG13 -0.01 0.07 -0.01 -0.04 1.21 1.22 1spyA5 ILE 61 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1spyA5 ILE 61 HD13 -0.00 -0.01 -0.30 -0.04 0.88 0.53 1spyA5 ASP 62 H -0.01 0.48 -0.14 -0.55 8.40 8.19 1spyA5 ASP 62 HA -0.01 0.04 0.29 -0.75 4.63 4.20 1spyA5 ASP 62 HB2 -0.01 0.24 0.12 -0.04 2.71 3.02 1spyA5 ASP 62 HB3 -0.01 0.05 -0.08 -0.04 2.70 2.63 1spyA5 GLU 63 H -0.02 0.12 -1.02 -0.55 8.60 7.14 1spyA5 GLU 63 HA -0.01 0.18 0.82 -0.75 4.29 4.52 1spyA5 GLU 63 HB2 -0.02 0.09 0.05 -0.04 2.09 2.17 1spyA5 GLU 63 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 1spyA5 GLU 63 HG2 -0.01 0.04 -0.29 -0.04 2.34 2.05 1spyA5 GLU 63 HG3 -0.01 0.06 -0.24 -0.04 2.34 2.11 1spyA5 VAL 64 H -0.04 0.18 0.06 -0.55 8.24 7.89 1spyA5 VAL 64 HA -0.08 0.20 0.93 -0.75 4.13 4.42 1spyA5 VAL 64 HB -0.11 0.09 -0.02 -0.04 2.12 2.05 1spyA5 VAL 64 HG13 -0.06 -0.05 -0.09 -0.04 0.97 0.73 1spyA5 VAL 64 HG23 -0.22 -0.02 -0.00 -0.04 0.95 0.67 1spyA5 ASP 65 H -0.03 0.40 0.26 -0.55 8.40 8.49 1spyA5 ASP 65 HA -0.02 0.12 0.83 -0.75 4.63 4.81 1spyA5 ASP 65 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 1spyA5 ASP 65 HB3 -0.01 0.08 0.16 -0.04 2.70 2.89 1spyA5 GLU 66 H -0.02 0.28 -0.61 -0.55 8.60 7.71 1spyA5 GLU 66 HA -0.00 0.10 0.41 -0.75 4.29 4.04 1spyA5 GLU 66 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 1spyA5 GLU 66 HB3 -0.01 0.12 -0.16 -0.04 1.99 1.89 1spyA5 GLU 66 HG2 -0.01 -0.03 -0.19 -0.04 2.34 2.07 1spyA5 GLU 66 HG3 -0.00 -0.01 -0.39 -0.04 2.34 1.90 1spyA5 ASP 67 H -0.00 -0.07 -0.60 -0.55 8.40 7.18 1spyA5 ASP 67 HA 0.00 0.27 0.87 -0.75 4.63 5.02 1spyA5 ASP 67 HB2 -0.00 -0.03 0.02 -0.04 2.71 2.66 1spyA5 ASP 67 HB3 0.00 0.03 -0.01 -0.04 2.70 2.68 1spyA5 GLY 68 H 0.00 -0.02 -0.04 -0.55 8.43 7.83 1spyA5 GLY 68 HA2 0.02 0.15 0.53 -0.51 4.01 4.20 1spyA5 GLY 68 HA3 0.02 0.20 0.46 -0.51 4.01 4.18 1spyA5 SER 69 H 0.01 0.09 -0.77 -0.55 8.46 7.24 1spyA5 SER 69 HA 0.00 0.06 0.19 -0.75 4.49 3.99 1spyA5 SER 69 HB2 0.01 0.02 -0.76 -0.04 3.95 3.18 1spyA5 SER 69 HB3 0.01 -0.00 0.17 -0.04 3.93 4.07 1spyA5 GLY 70 H 0.01 0.09 -0.31 -0.55 8.43 7.67 1spyA5 GLY 70 HA2 0.00 -0.03 0.24 -0.51 4.01 3.71 1spyA5 GLY 70 HA3 0.00 0.17 0.73 -0.51 4.01 4.40 1spyA5 THR 71 H 0.02 0.00 -0.20 -0.55 8.28 7.55 1spyA5 THR 71 HA 0.03 0.21 0.94 -0.75 4.39 4.82 1spyA5 THR 71 HB 0.04 0.01 -0.21 -0.04 4.32 4.12 1spyA5 THR 71 HG23 0.01 0.09 -0.43 -0.04 1.22 0.85 1spyA5 VAL 72 H 0.08 0.55 0.20 -0.55 8.24 8.53 1spyA5 VAL 72 HA 0.07 0.10 0.92 -0.75 4.13 4.46 1spyA5 VAL 72 HB 0.14 -0.05 -0.02 -0.04 2.12 2.15 1spyA5 VAL 72 HG13 0.04 -0.00 -0.19 -0.04 0.97 0.77 1spyA5 VAL 72 HG23 0.12 0.01 -0.02 -0.04 0.95 1.02 1spyA5 ASP 73 H 0.08 -0.01 0.26 -0.55 8.40 8.18 1spyA5 ASP 73 HA 0.42 0.46 1.07 -0.75 4.63 5.83 1spyA5 ASP 73 HB2 0.13 0.05 0.21 -0.04 2.71 3.06 1spyA5 ASP 73 HB3 0.13 0.14 -0.03 -0.04 2.70 2.90 1spyA5 PHE 74 H 0.08 0.42 0.23 -0.55 8.34 8.52 1spyA5 PHE 74 HA -0.53 0.07 0.34 -0.75 4.62 3.75 1spyA5 PHE 74 HB2 -0.20 0.09 0.18 -0.04 3.15 3.18 1spyA5 PHE 74 HB3 -0.10 0.03 0.01 -0.04 3.06 2.96 1spyA5 PHE 74 HD2 -0.31 0.01 -0.04 -0.04 7.28 6.89 1spyA5 PHE 74 HE2 0.07 -0.01 -0.08 -0.04 7.38 7.32 1spyA5 PHE 74 HZ 0.11 0.13 0.10 -0.04 7.32 7.61 1spyA5 ASP 75 H 0.02 -0.03 -0.57 -0.55 8.40 7.28 1spyA5 ASP 75 HA -0.06 0.18 0.57 -0.75 4.63 4.56 1spyA5 ASP 75 HB2 0.04 -0.00 0.05 -0.04 2.71 2.76 1spyA5 ASP 75 HB3 -0.00 0.00 -0.01 -0.04 2.70 2.65 1spyA5 GLU 76 H -0.03 -0.04 -0.01 -0.55 8.60 7.98 1spyA5 GLU 76 HA -0.11 0.16 0.51 -0.75 4.29 4.09 1spyA5 GLU 76 HB2 0.02 -0.24 0.27 -0.04 2.09 2.10 1spyA5 GLU 76 HB3 -0.03 0.09 0.02 -0.04 1.99 2.03 1spyA5 GLU 76 HG2 -0.01 -0.11 0.08 -0.04 2.34 2.26 1spyA5 GLU 76 HG3 0.01 0.06 0.15 -0.04 2.34 2.51 1spyA5 PHE 77 H 0.02 0.52 0.04 -0.55 8.34 8.36 1spyA5 PHE 77 HA -0.15 0.02 0.25 -0.75 4.62 3.98 1spyA5 PHE 77 HB2 -0.15 -0.01 -0.09 -0.04 3.15 2.86 1spyA5 PHE 77 HB3 -0.51 0.02 -0.02 -0.04 3.06 2.51 1spyA5 PHE 77 HD2 -0.45 -0.04 -0.09 -0.04 7.28 6.66 1spyA5 PHE 77 HE2 -0.60 0.02 -0.12 -0.04 7.38 6.63 1spyA5 PHE 77 HZ -0.38 0.09 -0.14 -0.04 7.32 6.85 1spyA5 LEU 78 H -0.41 0.24 -0.47 -0.55 8.37 7.18 1spyA5 LEU 78 HA -0.85 0.00 0.32 -0.75 4.35 3.07 1spyA5 LEU 78 HB2 -0.36 0.17 0.05 -0.04 1.64 1.46 1spyA5 LEU 78 HB3 -0.29 -0.03 -0.06 -0.04 1.64 1.22 1spyA5 LEU 78 HG -0.50 0.04 0.06 -0.04 1.64 1.20 1spyA5 LEU 78 HD13 -0.43 -0.02 0.00 -0.04 0.93 0.44 1spyA5 LEU 78 HD23 -1.08 0.02 0.01 -0.04 0.89 -0.19 1spyA5 VAL 79 H -0.25 0.31 -0.31 -0.55 8.24 7.44 1spyA5 VAL 79 HA -0.11 -0.04 0.33 -0.75 4.13 3.56 1spyA5 VAL 79 HB -0.26 0.15 0.13 -0.04 2.12 2.10 1spyA5 VAL 79 HG13 -0.75 -0.03 0.03 -0.04 0.97 0.18 1spyA5 VAL 79 HG23 -0.15 -0.03 0.13 -0.04 0.95 0.86 1spyA5 MET 80 H -0.27 0.45 -0.46 -0.55 8.47 7.64 1spyA5 MET 80 HA -0.14 0.05 0.43 -0.75 4.52 4.11 1spyA5 MET 80 HB2 -0.16 0.14 0.13 -0.04 2.15 2.22 1spyA5 MET 80 HB3 -0.10 -0.02 -0.08 -0.04 2.03 1.79 1spyA5 MET 80 HG2 -0.09 0.03 -0.07 -0.04 2.63 2.47 1spyA5 MET 80 HG3 -0.08 -0.05 -0.13 -0.04 2.56 2.26 1spyA5 MET 80 HE3 0.02 -0.03 -0.12 -0.04 2.10 1.93 1spyA5 MET 81 H -0.49 0.49 -0.03 -0.55 8.47 7.89 1spyA5 MET 81 HA -0.20 0.05 0.39 -0.75 4.52 4.01 1spyA5 MET 81 HB2 -0.85 0.09 0.19 -0.04 2.15 1.53 1spyA5 MET 81 HB3 -0.35 -0.03 0.08 -0.04 2.03 1.69 1spyA5 MET 81 HG2 -0.99 -0.02 -0.04 -0.04 2.63 1.54 1spyA5 MET 81 HG3 -0.09 -0.00 -0.02 -0.04 2.56 2.40 1spyA5 MET 81 HE3 0.28 0.01 -0.04 -0.04 2.10 2.30 1spyA5 VAL 82 H -0.21 0.44 0.05 -0.55 8.24 7.98 1spyA5 VAL 82 HA -0.04 0.00 0.31 -0.75 4.13 3.64 1spyA5 VAL 82 HB -0.02 -0.01 0.06 -0.04 2.12 2.11 1spyA5 VAL 82 HG13 -0.09 -0.03 -0.01 -0.04 0.97 0.80 1spyA5 VAL 82 HG23 -0.00 -0.02 -0.09 -0.04 0.95 0.80 1spyA5 ARG 83 H -0.06 0.13 -1.15 -0.55 8.46 6.82 1spyA5 ARG 83 HA 0.04 0.04 0.66 -0.75 4.34 4.33 1spyA5 ARG 83 HB2 0.10 0.07 0.13 -0.04 1.90 2.16 1spyA5 ARG 83 HB3 -0.03 0.07 0.13 -0.04 1.80 1.93 1spyA5 ARG 83 HG2 0.02 -0.02 0.04 -0.04 1.67 1.68 1spyA5 ARG 83 HG3 0.09 -0.05 0.16 -0.04 1.67 1.83 1spyA5 ARG 83 HD2 0.29 -0.07 0.03 -0.04 3.22 3.44 1spyA5 ARG 83 HD3 -0.01 0.05 0.01 -0.04 3.22 3.23 1spyA5 CYS 84 H -0.04 0.70 -0.09 -0.55 8.50 8.53 1spyA5 CYS 84 HA -0.01 0.10 0.86 -0.75 4.58 4.77 1spyA5 CYS 84 HB2 -0.05 0.31 0.24 -0.04 2.97 3.44 1spyA5 CYS 84 HB3 -0.01 -0.10 0.01 -0.04 2.97 2.83 1spyA5 MET 85 H -0.01 0.29 -0.02 -0.55 8.47 8.17 1spyA5 MET 85 HA 0.01 0.19 0.78 -0.75 4.52 4.74 1spyA5 MET 85 HB2 0.01 -0.09 0.08 -0.04 2.15 2.11 1spyA5 MET 85 HB3 0.02 0.04 -0.11 -0.04 2.03 1.94 1spyA5 MET 85 HG2 -0.01 0.06 -0.14 -0.04 2.63 2.50 1spyA5 MET 85 HG3 -0.01 0.02 -0.07 -0.04 2.56 2.45 1spyA5 MET 85 HE3 0.02 -0.02 -0.24 -0.04 2.10 1.81 1spyA5 LYS 86 H 0.01 0.15 0.02 -0.55 8.42 8.05 1spyA5 LYS 86 HA 0.00 0.02 0.35 -0.75 4.32 3.94 1spyA5 LYS 86 HB2 -0.00 -0.08 -0.57 -0.04 1.87 1.17 1spyA5 LYS 86 HB3 -0.01 0.09 0.27 -0.04 1.79 2.10 1spyA5 LYS 86 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 1spyA5 LYS 86 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 1spyA5 LYS 86 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1spyA5 LYS 86 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.61 1spyA5 LYS 86 HE2 -0.01 0.05 -0.37 -0.04 2.99 2.62 1spyA5 LYS 86 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1spyA5 ASP 87 H -0.00 0.93 0.19 -0.55 8.40 8.97 1spyA5 ASP 87 HA -0.01 0.03 0.36 -0.75 4.63 4.25 1spyA5 ASP 87 HB2 -0.00 0.19 0.17 -0.04 2.71 3.02 1spyA5 ASP 87 HB3 -0.00 -0.13 0.05 -0.04 2.70 2.58 1spyA5 ASP 88 H 0.00 0.17 -0.28 -0.55 8.40 7.74 1spyA5 ASP 88 HA 0.00 0.03 0.17 -0.75 4.63 4.08 1spyA5 ASP 88 HB2 0.00 -0.09 -0.56 -0.04 2.71 2.02 1spyA5 ASP 88 HB3 -0.00 0.26 0.08 -0.04 2.70 3.00 1spyA5 SER 89 H -0.00 -0.04 -0.49 -0.55 8.46 7.38 1spyA5 SER 89 HA -0.00 0.24 0.65 -0.75 4.49 4.63 1spyA5 SER 89 HB2 -0.00 0.16 -0.29 -0.04 3.95 3.78 1spyA5 SER 89 HB3 -0.00 -0.03 -0.04 -0.04 3.93 3.81