============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 10 1.040 7.925 -8.563 -4.286 -99.200 -91.000 TRP6 10 1.020 7.842 -10.137 -6.032 -99.200 -91.000 PHE 24 1.000 2.422 14.083 1.771 -99.200 -91.000 TRP 35 1.040 -5.070 2.931 -2.099 -99.200 -91.000 TRP6 35 1.020 -3.065 1.928 -2.812 -99.200 -91.000 PHE 47 1.000 -13.572 6.888 3.505 -99.200 -91.000 PHE 54 1.000 -15.980 0.372 -4.339 -99.200 -91.000 TYR 60 0.840 -9.021 -5.284 -4.353 -99.200 -91.000 PHE 63 1.000 -5.579 -0.255 6.872 -99.200 -91.000 HIS 72 0.900 -8.663 -15.641 -1.423 -99.200 -91.000 TYR 81 0.840 -4.007 -3.740 -6.347 -99.200 -91.000 TYR 86 0.840 -7.364 12.949 -5.872 -99.200 -91.000 PHE 98 1.000 1.321 1.757 -3.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gyaA9 LYS 1 HA 0.00 -0.09 0.21 -0.75 4.32 3.69 1gyaA9 LYS 1 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 1gyaA9 LYS 1 HB3 0.00 -0.02 -0.07 -0.04 1.79 1.67 1gyaA9 LYS 1 HG2 0.00 -0.02 0.10 -0.04 1.46 1.50 1gyaA9 LYS 1 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 1gyaA9 LYS 1 HD2 -0.00 -0.04 -0.10 -0.04 1.69 1.51 1gyaA9 LYS 1 HD3 0.00 0.10 -0.02 -0.04 1.68 1.73 1gyaA9 LYS 1 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1gyaA9 LYS 1 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1gyaA9 GLU 2 H 0.00 0.09 0.11 -0.55 8.60 8.26 1gyaA9 GLU 2 HA -0.00 0.20 0.95 -0.75 4.29 4.68 1gyaA9 GLU 2 HB2 0.00 -0.01 0.01 -0.04 2.09 2.04 1gyaA9 GLU 2 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.92 1gyaA9 GLU 2 HG2 -0.00 0.07 0.02 -0.04 2.34 2.39 1gyaA9 GLU 2 HG3 -0.00 0.01 0.11 -0.04 2.34 2.42 1gyaA9 ILE 3 H -0.00 0.16 0.17 -0.55 8.25 8.02 1gyaA9 ILE 3 HA -0.00 0.18 0.87 -0.75 4.18 4.47 1gyaA9 ILE 3 HB -0.01 -0.01 0.03 -0.04 1.89 1.87 1gyaA9 ILE 3 HG12 -0.00 0.05 -0.19 -0.04 1.49 1.30 1gyaA9 ILE 3 HG13 -0.00 0.01 -0.08 -0.04 1.21 1.10 1gyaA9 ILE 3 HG23 -0.01 0.03 0.00 -0.04 0.93 0.91 1gyaA9 ILE 3 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.81 1gyaA9 THR 4 H -0.01 0.22 0.22 -0.55 8.28 8.17 1gyaA9 THR 4 HA -0.01 0.18 0.90 -0.75 4.39 4.71 1gyaA9 THR 4 HB -0.01 -0.08 0.04 -0.04 4.32 4.22 1gyaA9 THR 4 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.01 1gyaA9 ASN 5 H -0.02 0.15 0.09 -0.55 8.53 8.20 1gyaA9 ASN 5 HA -0.04 0.19 0.78 -0.75 4.76 4.95 1gyaA9 ASN 5 HB2 -0.03 -0.02 0.19 -0.04 2.88 2.98 1gyaA9 ASN 5 HB3 -0.03 0.04 0.13 -0.04 2.79 2.90 1gyaA9 ASN 5 HD21 -0.01 0.16 -0.19 -0.04 7.03 6.95 1gyaA9 ASN 5 HD22 -0.01 -0.02 -0.25 -0.04 7.74 7.42 1gyaA9 ALA 6 H -0.05 0.15 0.09 -0.55 8.40 8.05 1gyaA9 ALA 6 HA -0.15 0.37 1.02 -0.75 4.34 4.83 1gyaA9 ALA 6 HB3 -0.05 -0.01 -0.09 -0.04 1.41 1.22 1gyaA9 LEU 7 H -0.22 0.31 0.24 -0.55 8.37 8.16 1gyaA9 LEU 7 HA -0.11 0.13 0.99 -0.75 4.35 4.61 1gyaA9 LEU 7 HB2 -0.66 -0.08 0.14 -0.04 1.64 1.00 1gyaA9 LEU 7 HB3 -0.18 0.06 -0.02 -0.04 1.64 1.46 1gyaA9 LEU 7 HG -0.51 -0.03 -0.24 -0.04 1.64 0.82 1gyaA9 LEU 7 HD13 -1.22 0.03 -0.06 -0.04 0.93 -0.36 1gyaA9 LEU 7 HD23 -0.12 0.03 -0.05 -0.04 0.89 0.70 1gyaA9 GLU 8 H -0.02 0.19 0.08 -0.55 8.60 8.30 1gyaA9 GLU 8 HA -0.14 0.06 0.45 -0.75 4.29 3.92 1gyaA9 GLU 8 HB2 0.12 -0.01 0.18 -0.04 2.09 2.34 1gyaA9 GLU 8 HB3 0.27 0.02 0.02 -0.04 1.99 2.26 1gyaA9 GLU 8 HG2 0.07 -0.01 0.00 -0.04 2.34 2.35 1gyaA9 GLU 8 HG3 0.24 0.01 -0.00 -0.04 2.34 2.54 1gyaA9 THR 9 H -0.20 0.32 0.34 -0.55 8.28 8.19 1gyaA9 THR 9 HA 0.04 0.12 0.93 -0.75 4.39 4.73 1gyaA9 THR 9 HB -0.04 -0.05 -0.05 -0.04 4.32 4.14 1gyaA9 THR 9 HG23 0.16 0.02 0.02 -0.04 1.22 1.38 1gyaA9 TRP 10 H 0.16 0.20 0.20 -0.55 7.97 7.99 1gyaA9 TRP 10 HA 0.02 0.14 0.85 -0.75 4.62 4.88 1gyaA9 TRP 10 HB2 0.01 0.00 0.01 -0.04 3.23 3.22 1gyaA9 TRP 10 HB3 0.01 0.02 -0.06 -0.04 3.23 3.16 1gyaA9 TRP 10 HD1 0.02 0.10 -0.19 -0.04 7.22 7.10 1gyaA9 TRP 10 HE1 0.01 -0.02 -0.10 -0.04 10.20 10.05 1gyaA9 TRP 10 HE3 0.01 -0.02 -0.28 -0.04 7.59 7.26 1gyaA9 TRP 10 HZ2 0.01 -0.01 -0.05 -0.04 7.44 7.35 1gyaA9 TRP 10 HZ3 0.01 0.30 -0.10 -0.04 7.13 7.30 1gyaA9 TRP 10 HH2 0.01 0.00 -0.02 -0.04 7.19 7.15 1gyaA9 GLY 11 H 0.34 0.22 0.08 -0.55 8.43 8.52 1gyaA9 GLY 11 HA2 0.11 0.08 0.41 -0.51 4.01 4.10 1gyaA9 GLY 11 HA3 0.08 0.11 0.40 -0.51 4.01 4.09 1gyaA9 ALA 12 H 0.05 0.25 0.18 -0.55 8.40 8.34 1gyaA9 ALA 12 HA 0.06 0.04 0.82 -0.75 4.34 4.51 1gyaA9 ALA 12 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 1gyaA9 LEU 13 H 0.02 0.12 0.20 -0.55 8.37 8.17 1gyaA9 LEU 13 HA -0.03 0.14 0.49 -0.75 4.35 4.19 1gyaA9 LEU 13 HB2 0.00 0.07 0.17 -0.04 1.64 1.85 1gyaA9 LEU 13 HB3 -0.02 0.01 0.06 -0.04 1.64 1.64 1gyaA9 LEU 13 HG -0.00 -0.24 0.19 -0.04 1.64 1.55 1gyaA9 LEU 13 HD13 0.03 0.04 0.08 -0.04 0.93 1.04 1gyaA9 LEU 13 HD23 -0.00 0.04 0.09 -0.04 0.89 0.97 1gyaA9 GLY 14 H -0.11 0.03 -0.22 -0.55 8.43 7.59 1gyaA9 GLY 14 HA2 -0.02 -0.05 0.28 -0.51 4.01 3.71 1gyaA9 GLY 14 HA3 0.03 0.14 0.52 -0.51 4.01 4.19 1gyaA9 GLN 15 H -0.05 0.04 0.14 -0.55 8.47 8.06 1gyaA9 GLN 15 HA 0.02 0.14 0.98 -0.75 4.36 4.75 1gyaA9 GLN 15 HB2 0.01 0.03 -0.19 -0.04 2.15 1.96 1gyaA9 GLN 15 HB3 0.01 0.70 0.06 -0.04 2.02 2.75 1gyaA9 GLN 15 HG2 0.01 -0.03 -0.25 -0.04 2.40 2.09 1gyaA9 GLN 15 HG3 0.01 0.01 0.01 -0.04 2.39 2.37 1gyaA9 GLN 15 HE21 0.04 -0.05 0.04 -0.04 6.97 6.95 1gyaA9 GLN 15 HE22 0.04 0.01 -0.05 -0.04 7.69 7.65 1gyaA9 ASP 16 H 0.01 0.18 0.21 -0.55 8.40 8.24 1gyaA9 ASP 16 HA -0.03 0.27 0.82 -0.75 4.63 4.94 1gyaA9 ASP 16 HB2 -0.01 -0.27 0.10 -0.04 2.71 2.49 1gyaA9 ASP 16 HB3 -0.00 0.00 0.14 -0.04 2.70 2.80 1gyaA9 ILE 17 H -0.06 0.58 0.26 -0.55 8.25 8.48 1gyaA9 ILE 17 HA -0.03 0.14 0.94 -0.75 4.18 4.48 1gyaA9 ILE 17 HB -0.02 -0.01 -0.13 -0.04 1.89 1.69 1gyaA9 ILE 17 HG12 -0.04 0.02 0.14 -0.04 1.49 1.57 1gyaA9 ILE 17 HG13 0.01 0.09 0.15 -0.04 1.21 1.43 1gyaA9 ILE 17 HG23 -0.09 0.01 -0.06 -0.04 0.93 0.76 1gyaA9 ILE 17 HD13 -0.04 -0.05 -0.14 -0.04 0.88 0.61 1gyaA9 ASN 18 H -0.05 0.18 0.18 -0.55 8.53 8.30 1gyaA9 ASN 18 HA -0.14 0.28 0.96 -0.75 4.76 5.10 1gyaA9 ASN 18 HB2 -0.09 -0.01 -0.19 -0.04 2.88 2.55 1gyaA9 ASN 18 HB3 -0.09 -0.02 -0.12 -0.04 2.79 2.53 1gyaA9 ASN 18 HD21 -0.07 0.00 -0.07 -0.04 7.03 6.86 1gyaA9 ASN 18 HD22 -0.05 0.03 -0.02 -0.04 7.74 7.66 1gyaA9 LEU 19 H -0.33 0.55 0.19 -0.55 8.37 8.23 1gyaA9 LEU 19 HA -0.10 0.13 0.87 -0.75 4.35 4.50 1gyaA9 LEU 19 HB2 -1.23 0.11 0.22 -0.04 1.64 0.70 1gyaA9 LEU 19 HB3 -1.35 0.01 0.03 -0.04 1.64 0.29 1gyaA9 LEU 19 HG -0.60 -0.06 -0.08 -0.04 1.64 0.86 1gyaA9 LEU 19 HD13 0.01 0.01 -0.05 -0.04 0.93 0.87 1gyaA9 LEU 19 HD23 -1.02 0.01 -0.11 -0.04 0.89 -0.27 1gyaA9 ASP 20 H 0.20 0.24 0.01 -0.55 8.40 8.30 1gyaA9 ASP 20 HA 0.13 0.03 0.48 -0.75 4.63 4.51 1gyaA9 ASP 20 HB2 0.12 0.01 0.06 -0.04 2.71 2.85 1gyaA9 ASP 20 HB3 0.08 0.13 -0.06 -0.04 2.70 2.81 1gyaA9 ILE 21 H 0.26 0.14 0.10 -0.55 8.25 8.21 1gyaA9 ILE 21 HA 0.47 0.03 0.54 -0.75 4.18 4.46 1gyaA9 ILE 21 HB 0.27 0.11 0.10 -0.04 1.89 2.32 1gyaA9 ILE 21 HG12 0.15 -0.08 0.04 -0.04 1.49 1.56 1gyaA9 ILE 21 HG13 0.04 -0.06 -0.01 -0.04 1.21 1.14 1gyaA9 ILE 21 HG23 0.10 -0.01 -0.01 -0.04 0.93 0.97 1gyaA9 ILE 21 HD13 0.06 0.06 -0.14 -0.04 0.88 0.82 1gyaA9 PRO 22 HA 0.07 0.07 0.34 -0.51 4.44 4.40 1gyaA9 PRO 22 HB2 0.12 -0.00 0.00 -0.04 2.28 2.36 1gyaA9 PRO 22 HB3 0.07 -0.03 0.15 -0.04 2.02 2.17 1gyaA9 PRO 22 HG2 0.05 0.05 0.06 -0.04 2.03 2.14 1gyaA9 PRO 22 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 1gyaA9 PRO 22 HD2 0.13 0.10 0.15 -0.04 3.68 4.02 1gyaA9 PRO 22 HD3 0.12 0.16 0.18 -0.04 3.65 4.07 1gyaA9 SER 23 H 0.08 0.13 0.09 -0.55 8.46 8.21 1gyaA9 SER 23 HA 0.08 0.21 0.45 -0.75 4.49 4.47 1gyaA9 SER 23 HB2 0.06 -0.03 0.14 -0.04 3.95 4.07 1gyaA9 SER 23 HB3 0.06 0.00 0.21 -0.04 3.93 4.16 1gyaA9 PHE 24 H 0.17 0.14 -0.87 -0.55 8.34 7.23 1gyaA9 PHE 24 HA 0.03 0.15 0.86 -0.75 4.62 4.90 1gyaA9 PHE 24 HB2 0.02 0.01 -0.03 -0.04 3.15 3.10 1gyaA9 PHE 24 HB3 0.03 -0.03 0.01 -0.04 3.06 3.02 1gyaA9 PHE 24 HD2 0.02 -0.04 -0.02 -0.04 7.28 7.21 1gyaA9 PHE 24 HE2 0.02 0.09 -0.11 -0.04 7.38 7.34 1gyaA9 PHE 24 HZ 0.03 -0.07 -0.09 -0.04 7.32 7.15 1gyaA9 GLN 25 H 0.28 0.21 0.09 -0.55 8.47 8.49 1gyaA9 GLN 25 HA -0.23 0.17 0.90 -0.75 4.36 4.45 1gyaA9 GLN 25 HB2 0.01 0.08 -0.25 -0.04 2.15 1.94 1gyaA9 GLN 25 HB3 0.04 -0.03 -0.03 -0.04 2.02 1.96 1gyaA9 GLN 25 HG2 -0.01 0.27 -0.04 -0.04 2.40 2.58 1gyaA9 GLN 25 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.35 1gyaA9 GLN 25 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 1gyaA9 GLN 25 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 1gyaA9 MET 26 H -0.15 0.18 0.14 -0.55 8.47 8.10 1gyaA9 MET 26 HA -0.00 0.07 0.63 -0.75 4.52 4.47 1gyaA9 MET 26 HB2 -0.01 -0.16 0.10 -0.04 2.15 2.04 1gyaA9 MET 26 HB3 -0.10 -0.01 0.06 -0.04 2.03 1.94 1gyaA9 MET 26 HG2 -0.04 0.06 0.11 -0.04 2.63 2.72 1gyaA9 MET 26 HG3 -0.01 0.09 -0.04 -0.04 2.56 2.57 1gyaA9 MET 26 HE3 0.02 0.04 -0.08 -0.04 2.10 2.03 1gyaA9 SER 27 H 0.03 -0.05 0.12 -0.55 8.46 8.02 1gyaA9 SER 27 HA 0.02 0.30 0.85 -0.75 4.49 4.91 1gyaA9 SER 27 HB2 0.03 0.02 0.16 -0.04 3.95 4.12 1gyaA9 SER 27 HB3 0.04 0.14 -0.02 -0.04 3.93 4.04 1gyaA9 ASP 28 H 0.03 0.16 0.13 -0.55 8.40 8.17 1gyaA9 ASP 28 HA 0.02 0.27 0.75 -0.75 4.63 4.92 1gyaA9 ASP 28 HB2 0.01 0.04 0.21 -0.04 2.71 2.93 1gyaA9 ASP 28 HB3 0.02 0.03 0.09 -0.04 2.70 2.79 1gyaA9 ASP 29 H 0.03 -0.00 -0.68 -0.55 8.40 7.20 1gyaA9 ASP 29 HA 0.02 0.25 0.85 -0.75 4.63 5.00 1gyaA9 ASP 29 HB2 0.05 -0.14 0.16 -0.04 2.71 2.74 1gyaA9 ASP 29 HB3 0.04 0.00 0.04 -0.04 2.70 2.74 1gyaA9 ILE 30 H 0.03 -0.04 0.10 -0.55 8.25 7.79 1gyaA9 ILE 30 HA 0.04 -0.21 0.44 -0.75 4.18 3.70 1gyaA9 ILE 30 HB 0.00 -0.03 0.07 -0.04 1.89 1.89 1gyaA9 ILE 30 HG12 -0.03 0.09 -0.07 -0.04 1.49 1.44 1gyaA9 ILE 30 HG13 0.06 -0.03 -0.15 -0.04 1.21 1.04 1gyaA9 ILE 30 HG23 0.02 0.17 -0.15 -0.04 0.93 0.93 1gyaA9 ILE 30 HD13 0.07 -0.04 0.04 -0.04 0.88 0.91 1gyaA9 ASP 31 H 0.04 0.07 0.37 -0.55 8.40 8.33 1gyaA9 ASP 31 HA -0.01 0.25 0.93 -0.75 4.63 5.06 1gyaA9 ASP 31 HB2 0.01 -0.08 -0.05 -0.04 2.71 2.56 1gyaA9 ASP 31 HB3 0.01 -0.01 -0.09 -0.04 2.70 2.57 1gyaA9 ASP 32 H 0.06 0.34 0.27 -0.55 8.40 8.53 1gyaA9 ASP 32 HA 0.09 0.25 0.95 -0.75 4.63 5.17 1gyaA9 ASP 32 HB2 0.07 -0.05 0.15 -0.04 2.71 2.84 1gyaA9 ASP 32 HB3 0.12 -0.07 0.09 -0.04 2.70 2.80 1gyaA9 ILE 33 H 0.13 0.31 0.32 -0.55 8.25 8.47 1gyaA9 ILE 33 HA -0.03 0.06 0.98 -0.75 4.18 4.42 1gyaA9 ILE 33 HB 0.21 -0.04 0.07 -0.04 1.89 2.09 1gyaA9 ILE 33 HG12 0.09 0.02 -0.13 -0.04 1.49 1.42 1gyaA9 ILE 33 HG13 0.12 -0.04 -0.76 -0.04 1.21 0.49 1gyaA9 ILE 33 HG23 0.19 0.04 -0.12 -0.04 0.93 0.99 1gyaA9 ILE 33 HD13 0.22 0.05 -0.15 -0.04 0.88 0.96 1gyaA9 LYS 34 H -0.22 0.27 0.15 -0.55 8.42 8.07 1gyaA9 LYS 34 HA -0.04 0.21 1.10 -0.75 4.32 4.83 1gyaA9 LYS 34 HB2 -0.40 0.01 0.17 -0.04 1.87 1.61 1gyaA9 LYS 34 HB3 -0.31 -0.07 0.16 -0.04 1.79 1.53 1gyaA9 LYS 34 HG2 -0.10 0.04 0.16 -0.04 1.46 1.52 1gyaA9 LYS 34 HG3 -0.12 -0.06 0.04 -0.04 1.46 1.28 1gyaA9 LYS 34 HD2 -0.08 -0.00 -0.04 -0.04 1.69 1.53 1gyaA9 LYS 34 HD3 -0.17 0.01 -0.02 -0.04 1.68 1.46 1gyaA9 LYS 34 HE2 -0.07 -0.02 -0.12 -0.04 2.99 2.74 1gyaA9 LYS 34 HE3 -0.10 -0.01 -0.20 -0.04 2.99 2.64 1gyaA9 TRP 35 H 0.02 0.56 0.45 -0.55 7.97 8.45 1gyaA9 TRP 35 HA -0.11 0.20 0.79 -0.75 4.62 4.75 1gyaA9 TRP 35 HB2 -0.13 0.04 -0.02 -0.04 3.23 3.08 1gyaA9 TRP 35 HB3 -0.10 -0.03 -0.03 -0.04 3.23 3.02 1gyaA9 TRP 35 HD1 -0.10 -0.06 -0.43 -0.04 7.22 6.58 1gyaA9 TRP 35 HE1 -0.08 0.11 -0.39 -0.04 10.20 9.81 1gyaA9 TRP 35 HE3 -0.10 -0.00 -0.05 -0.04 7.59 7.40 1gyaA9 TRP 35 HZ2 -0.32 0.26 0.01 -0.04 7.44 7.34 1gyaA9 TRP 35 HZ3 -0.76 -0.10 -0.19 -0.04 7.13 6.04 1gyaA9 TRP 35 HH2 -2.59 -0.05 -0.26 -0.04 7.19 4.25 1gyaA9 GLU 36 H 0.11 0.51 0.38 -0.55 8.60 9.04 1gyaA9 GLU 36 HA -0.11 0.10 1.01 -0.75 4.29 4.54 1gyaA9 GLU 36 HB2 -0.06 0.03 -0.13 -0.04 2.09 1.89 1gyaA9 GLU 36 HB3 -0.04 -0.02 -0.09 -0.04 1.99 1.80 1gyaA9 GLU 36 HG2 -0.09 -0.24 -0.23 -0.04 2.34 1.74 1gyaA9 GLU 36 HG3 -0.11 0.01 -0.63 -0.04 2.34 1.56 1gyaA9 LYS 37 H -0.17 0.26 0.15 -0.55 8.42 8.09 1gyaA9 LYS 37 HA -0.44 0.35 1.20 -0.75 4.32 4.67 1gyaA9 LYS 37 HB2 -0.40 -0.01 0.16 -0.04 1.87 1.59 1gyaA9 LYS 37 HB3 -0.54 0.10 0.06 -0.04 1.79 1.37 1gyaA9 LYS 37 HG2 -0.22 0.18 0.21 -0.04 1.46 1.59 1gyaA9 LYS 37 HG3 -0.17 -0.22 0.16 -0.04 1.46 1.18 1gyaA9 LYS 37 HD2 -0.23 0.10 -0.05 -0.04 1.69 1.47 1gyaA9 LYS 37 HD3 -0.12 0.01 -0.05 -0.04 1.68 1.49 1gyaA9 LYS 37 HE2 -0.12 -0.09 0.03 -0.04 2.99 2.77 1gyaA9 LYS 37 HE3 -0.23 0.02 0.01 -0.04 2.99 2.75 1gyaA9 THR 38 H -0.09 0.27 -0.12 -0.55 8.28 7.79 1gyaA9 THR 38 HA -0.04 0.01 0.08 -0.75 4.39 3.69 1gyaA9 THR 38 HB -0.01 0.08 -0.12 -0.04 4.32 4.23 1gyaA9 THR 38 HG23 0.03 0.00 -0.17 -0.04 1.22 1.05 1gyaA9 SER 39 H -0.11 0.09 -0.38 -0.55 8.46 7.51 1gyaA9 SER 39 HA -0.04 0.07 0.51 -0.75 4.49 4.28 1gyaA9 SER 39 HB2 -0.06 -0.05 0.16 -0.04 3.95 3.95 1gyaA9 SER 39 HB3 -0.10 -0.04 0.17 -0.04 3.93 3.92 1gyaA9 ASP 40 H -0.10 0.18 0.06 -0.55 8.40 8.00 1gyaA9 ASP 40 HA -0.04 0.19 0.60 -0.75 4.63 4.63 1gyaA9 ASP 40 HB2 -0.07 -0.02 0.07 -0.04 2.71 2.64 1gyaA9 ASP 40 HB3 -0.05 0.02 0.05 -0.04 2.70 2.67 1gyaA9 LYS 41 H -0.07 0.27 -0.57 -0.55 8.42 7.49 1gyaA9 LYS 41 HA -0.06 -0.10 0.11 -0.75 4.32 3.53 1gyaA9 LYS 41 HB2 -0.03 0.07 -0.15 -0.04 1.87 1.72 1gyaA9 LYS 41 HB3 -0.03 0.20 0.06 -0.04 1.79 1.97 1gyaA9 LYS 41 HG2 -0.04 -0.08 -0.04 -0.04 1.46 1.26 1gyaA9 LYS 41 HG3 -0.03 -0.01 -0.02 -0.04 1.46 1.36 1gyaA9 LYS 41 HD2 -0.02 -0.02 0.07 -0.04 1.69 1.68 1gyaA9 LYS 41 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 1gyaA9 LYS 41 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1gyaA9 LYS 41 HE3 -0.02 0.10 -0.01 -0.04 2.99 3.02 1gyaA9 LYS 42 H -0.11 0.01 -0.11 -0.55 8.42 7.65 1gyaA9 LYS 42 HA -0.08 0.22 0.92 -0.75 4.32 4.62 1gyaA9 LYS 42 HB2 -0.09 0.03 -0.31 -0.04 1.87 1.46 1gyaA9 LYS 42 HB3 -0.15 -0.04 -0.04 -0.04 1.79 1.51 1gyaA9 LYS 42 HG2 -0.06 0.01 -0.12 -0.04 1.46 1.26 1gyaA9 LYS 42 HG3 -0.07 -0.00 -0.05 -0.04 1.46 1.30 1gyaA9 LYS 42 HD2 -0.03 0.12 -0.07 -0.04 1.69 1.67 1gyaA9 LYS 42 HD3 -0.03 -0.02 -0.08 -0.04 1.68 1.50 1gyaA9 LYS 42 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1gyaA9 LYS 42 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1gyaA9 LYS 43 H -0.12 0.23 0.08 -0.55 8.42 8.06 1gyaA9 LYS 43 HA -0.24 0.00 0.46 -0.75 4.32 3.79 1gyaA9 LYS 43 HB2 -0.28 0.02 0.13 -0.04 1.87 1.70 1gyaA9 LYS 43 HB3 -0.44 0.01 -0.01 -0.04 1.79 1.32 1gyaA9 LYS 43 HG2 -0.09 0.01 0.01 -0.04 1.46 1.35 1gyaA9 LYS 43 HG3 -0.09 -0.03 0.08 -0.04 1.46 1.39 1gyaA9 LYS 43 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 1gyaA9 LYS 43 HD3 0.03 0.00 0.00 -0.04 1.68 1.67 1gyaA9 LYS 43 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1gyaA9 LYS 43 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 1gyaA9 ILE 44 H -0.26 0.21 0.60 -0.55 8.25 8.25 1gyaA9 ILE 44 HA -0.42 0.08 0.63 -0.75 4.18 3.72 1gyaA9 ILE 44 HB -0.16 -0.00 -0.22 -0.04 1.89 1.47 1gyaA9 ILE 44 HG12 -1.19 0.02 -0.07 -0.04 1.49 0.20 1gyaA9 ILE 44 HG13 -0.46 0.04 -0.07 -0.04 1.21 0.68 1gyaA9 ILE 44 HG23 -0.25 -0.00 -0.27 -0.04 0.93 0.37 1gyaA9 ILE 44 HD13 -0.38 0.00 -0.60 -0.04 0.88 -0.14 1gyaA9 ALA 45 H -0.25 0.39 0.23 -0.55 8.40 8.23 1gyaA9 ALA 45 HA -0.11 0.11 0.58 -0.75 4.34 4.16 1gyaA9 ALA 45 HB3 -0.04 0.06 -0.21 -0.04 1.41 1.17 1gyaA9 GLN 46 H -0.01 0.58 0.33 -0.55 8.47 8.82 1gyaA9 GLN 46 HA -0.00 0.26 0.98 -0.75 4.36 4.84 1gyaA9 GLN 46 HB2 -0.08 0.03 -0.17 -0.04 2.15 1.90 1gyaA9 GLN 46 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.91 1gyaA9 GLN 46 HG2 0.07 -0.04 -0.35 -0.04 2.40 2.04 1gyaA9 GLN 46 HG3 -0.02 -0.01 -0.06 -0.04 2.39 2.26 1gyaA9 GLN 46 HE21 -0.05 -0.02 -0.06 -0.04 6.97 6.80 1gyaA9 GLN 46 HE22 0.01 0.02 -0.05 -0.04 7.69 7.62 1gyaA9 PHE 47 H 0.11 0.30 0.12 -0.55 8.34 8.32 1gyaA9 PHE 47 HA 0.03 0.11 0.92 -0.75 4.62 4.94 1gyaA9 PHE 47 HB2 0.02 0.03 0.22 -0.04 3.15 3.37 1gyaA9 PHE 47 HB3 0.01 0.08 0.16 -0.04 3.06 3.28 1gyaA9 PHE 47 HD2 0.03 -0.02 0.05 -0.04 7.28 7.30 1gyaA9 PHE 47 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 1gyaA9 PHE 47 HZ -0.00 -0.01 -0.05 -0.04 7.32 7.22 1gyaA9 ARG 48 H 0.21 0.29 0.07 -0.55 8.46 8.48 1gyaA9 ARG 48 HA 0.07 0.03 0.80 -0.75 4.34 4.49 1gyaA9 ARG 48 HB2 0.07 -0.01 -0.23 -0.04 1.90 1.69 1gyaA9 ARG 48 HB3 0.08 0.05 0.08 -0.04 1.80 1.97 1gyaA9 ARG 48 HG2 0.07 -0.01 -0.07 -0.04 1.67 1.61 1gyaA9 ARG 48 HG3 0.09 -0.01 -0.02 -0.04 1.67 1.68 1gyaA9 ARG 48 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.20 1gyaA9 ARG 48 HD3 0.06 0.06 0.00 -0.04 3.22 3.30 1gyaA9 LYS 49 H 0.01 0.12 0.01 -0.55 8.42 8.01 1gyaA9 LYS 49 HA -0.01 0.01 0.40 -0.75 4.32 3.96 1gyaA9 LYS 49 HB2 0.03 0.01 -0.28 -0.04 1.87 1.58 1gyaA9 LYS 49 HB3 0.02 0.11 0.25 -0.04 1.79 2.13 1gyaA9 LYS 49 HG2 0.01 0.06 0.00 -0.04 1.46 1.50 1gyaA9 LYS 49 HG3 0.00 -0.06 0.02 -0.04 1.46 1.38 1gyaA9 LYS 49 HD2 -0.01 -0.07 0.09 -0.04 1.69 1.67 1gyaA9 LYS 49 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 1gyaA9 LYS 49 HE2 0.01 0.02 0.00 -0.04 2.99 2.97 1gyaA9 LYS 49 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1gyaA9 GLU 50 H -0.03 0.17 0.08 -0.55 8.60 8.27 1gyaA9 GLU 50 HA -0.04 0.18 0.64 -0.75 4.29 4.31 1gyaA9 GLU 50 HB2 -0.03 0.03 0.14 -0.04 2.09 2.19 1gyaA9 GLU 50 HB3 -0.05 0.04 0.14 -0.04 1.99 2.09 1gyaA9 GLU 50 HG2 -0.12 -0.00 -0.09 -0.04 2.34 2.09 1gyaA9 GLU 50 HG3 -0.05 -0.02 0.05 -0.04 2.34 2.28 1gyaA9 LYS 51 H 0.01 0.19 -0.67 -0.55 8.42 7.39 1gyaA9 LYS 51 HA 0.01 0.23 0.85 -0.75 4.32 4.65 1gyaA9 LYS 51 HB2 0.01 -0.09 -0.02 -0.04 1.87 1.73 1gyaA9 LYS 51 HB3 0.02 0.07 -0.04 -0.04 1.79 1.80 1gyaA9 LYS 51 HG2 0.01 0.01 0.12 -0.04 1.46 1.56 1gyaA9 LYS 51 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 1gyaA9 LYS 51 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1gyaA9 LYS 51 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1gyaA9 LYS 51 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 1gyaA9 LYS 51 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1gyaA9 GLU 52 H 0.03 0.13 -0.10 -0.55 8.60 8.12 1gyaA9 GLU 52 HA 0.04 -0.02 0.36 -0.75 4.29 3.92 1gyaA9 GLU 52 HB2 0.03 0.02 0.22 -0.04 2.09 2.32 1gyaA9 GLU 52 HB3 0.03 0.06 -0.47 -0.04 1.99 1.58 1gyaA9 GLU 52 HG2 0.06 0.01 -0.38 -0.04 2.34 2.00 1gyaA9 GLU 52 HG3 0.04 -0.02 -0.06 -0.04 2.34 2.26 1gyaA9 THR 53 H 0.07 0.20 0.18 -0.55 8.28 8.17 1gyaA9 THR 53 HA 0.16 0.17 0.75 -0.75 4.39 4.71 1gyaA9 THR 53 HB 0.40 0.11 0.24 -0.04 4.32 5.03 1gyaA9 THR 53 HG23 0.17 -0.08 -0.19 -0.04 1.22 1.08 1gyaA9 PHE 54 H 0.20 0.50 0.25 -0.55 8.34 8.74 1gyaA9 PHE 54 HA -0.01 0.10 1.01 -0.75 4.62 4.98 1gyaA9 PHE 54 HB2 0.00 0.01 -0.06 -0.04 3.15 3.06 1gyaA9 PHE 54 HB3 -0.02 -0.05 0.20 -0.04 3.06 3.15 1gyaA9 PHE 54 HD2 -0.03 -0.02 -0.31 -0.04 7.28 6.88 1gyaA9 PHE 54 HE2 -0.00 0.03 -0.05 -0.04 7.38 7.32 1gyaA9 PHE 54 HZ 0.01 0.00 -0.03 -0.04 7.32 7.25 1gyaA9 LYS 55 H -0.15 0.17 0.12 -0.55 8.42 8.01 1gyaA9 LYS 55 HA 0.07 0.21 0.53 -0.75 4.32 4.38 1gyaA9 LYS 55 HB2 -0.15 -0.02 0.23 -0.04 1.87 1.88 1gyaA9 LYS 55 HB3 -0.27 0.14 0.12 -0.04 1.79 1.73 1gyaA9 LYS 55 HG2 -0.12 0.02 -0.11 -0.04 1.46 1.20 1gyaA9 LYS 55 HG3 -0.03 -0.10 -0.48 -0.04 1.46 0.81 1gyaA9 LYS 55 HD2 -0.05 0.02 -0.32 -0.04 1.69 1.30 1gyaA9 LYS 55 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 1gyaA9 LYS 55 HE2 0.10 -0.04 -0.21 -0.04 2.99 2.80 1gyaA9 LYS 55 HE3 0.01 0.03 -0.11 -0.04 2.99 2.88 1gyaA9 GLU 56 H -0.28 0.17 0.13 -0.55 8.60 8.07 1gyaA9 GLU 56 HA -0.10 0.16 0.45 -0.75 4.29 4.05 1gyaA9 GLU 56 HB2 -0.34 -0.05 0.18 -0.04 2.09 1.84 1gyaA9 GLU 56 HB3 -0.19 0.04 0.17 -0.04 1.99 1.96 1gyaA9 GLU 56 HG2 -0.13 0.00 0.05 -0.04 2.34 2.22 1gyaA9 GLU 56 HG3 -0.13 0.02 0.08 -0.04 2.34 2.27 1gyaA9 LYS 57 H -0.03 0.23 -0.62 -0.55 8.42 7.45 1gyaA9 LYS 57 HA -0.04 0.06 0.37 -0.75 4.32 3.96 1gyaA9 LYS 57 HB2 -0.00 0.12 -0.36 -0.04 1.87 1.59 1gyaA9 LYS 57 HB3 0.04 -0.02 -0.10 -0.04 1.79 1.67 1gyaA9 LYS 57 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.44 1gyaA9 LYS 57 HG3 -0.03 -0.16 0.19 -0.04 1.46 1.42 1gyaA9 LYS 57 HD2 -0.03 0.19 0.13 -0.04 1.69 1.94 1gyaA9 LYS 57 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.66 1gyaA9 LYS 57 HE2 -0.04 -0.09 0.08 -0.04 2.99 2.90 1gyaA9 LYS 57 HE3 -0.03 0.06 0.09 -0.04 2.99 3.06 1gyaA9 ASP 58 H -0.05 0.18 0.13 -0.55 8.40 8.12 1gyaA9 ASP 58 HA -0.08 0.23 0.76 -0.75 4.63 4.78 1gyaA9 ASP 58 HB2 -0.06 -0.00 0.02 -0.04 2.71 2.63 1gyaA9 ASP 58 HB3 -0.07 0.04 0.11 -0.04 2.70 2.74 1gyaA9 THR 59 H -0.06 0.04 -0.07 -0.55 8.28 7.64 1gyaA9 THR 59 HA -0.17 -0.01 0.57 -0.75 4.39 4.03 1gyaA9 THR 59 HB -0.08 -0.00 -0.05 -0.04 4.32 4.15 1gyaA9 THR 59 HG23 -0.36 0.09 0.03 -0.04 1.22 0.93 1gyaA9 TYR 60 H -0.01 0.04 -0.87 -0.55 8.29 6.90 1gyaA9 TYR 60 HA -0.11 0.03 0.13 -0.75 4.56 3.86 1gyaA9 TYR 60 HB2 0.01 0.02 0.06 -0.04 3.06 3.11 1gyaA9 TYR 60 HB3 -0.06 0.02 -0.05 -0.04 2.98 2.85 1gyaA9 TYR 60 HD2 0.01 -0.05 -0.08 -0.04 7.15 6.99 1gyaA9 TYR 60 HE2 0.23 -0.04 -0.05 -0.04 6.85 6.94 1gyaA9 LYS 61 H -0.11 0.53 -0.14 -0.55 8.42 8.15 1gyaA9 LYS 61 HA -0.15 0.21 0.62 -0.75 4.32 4.24 1gyaA9 LYS 61 HB2 -0.16 0.28 0.27 -0.04 1.87 2.22 1gyaA9 LYS 61 HB3 -0.36 -0.18 0.06 -0.04 1.79 1.28 1gyaA9 LYS 61 HG2 -0.39 -0.01 0.16 -0.04 1.46 1.19 1gyaA9 LYS 61 HG3 -0.19 0.05 0.08 -0.04 1.46 1.36 1gyaA9 LYS 61 HD2 -0.15 -0.05 0.04 -0.04 1.69 1.49 1gyaA9 LYS 61 HD3 -0.30 -0.03 0.02 -0.04 1.68 1.33 1gyaA9 LYS 61 HE2 -0.32 0.07 0.06 -0.04 2.99 2.76 1gyaA9 LYS 61 HE3 -0.15 -0.02 0.01 -0.04 2.99 2.79 1gyaA9 LEU 62 H -0.34 0.18 0.22 -0.55 8.37 7.89 1gyaA9 LEU 62 HA -0.17 0.31 0.95 -0.75 4.35 4.68 1gyaA9 LEU 62 HB2 -0.33 -0.03 0.07 -0.04 1.64 1.30 1gyaA9 LEU 62 HB3 -0.18 -0.00 -0.11 -0.04 1.64 1.30 1gyaA9 LEU 62 HG 0.02 0.04 -0.15 -0.04 1.64 1.52 1gyaA9 LEU 62 HD13 -0.09 0.04 -0.29 -0.04 0.93 0.55 1gyaA9 LEU 62 HD23 -0.22 -0.07 -0.12 -0.04 0.89 0.43 1gyaA9 PHE 63 H 0.12 0.61 0.19 -0.55 8.34 8.71 1gyaA9 PHE 63 HA 0.02 0.22 0.85 -0.75 4.62 4.96 1gyaA9 PHE 63 HB2 0.01 -0.10 -0.01 -0.04 3.15 3.01 1gyaA9 PHE 63 HB3 0.02 -0.11 0.05 -0.04 3.06 2.98 1gyaA9 PHE 63 HD2 -0.05 -0.01 -0.31 -0.04 7.28 6.87 1gyaA9 PHE 63 HE2 -0.06 -0.01 -0.14 -0.04 7.38 7.12 1gyaA9 PHE 63 HZ -0.05 0.02 -0.10 -0.04 7.32 7.15 1gyaA9 LYS 64 H 0.21 0.21 0.12 -0.55 8.42 8.41 1gyaA9 LYS 64 HA 0.14 0.16 0.48 -0.75 4.32 4.35 1gyaA9 LYS 64 HB2 0.08 0.08 0.06 -0.04 1.87 2.05 1gyaA9 LYS 64 HB3 0.11 0.05 0.07 -0.04 1.79 1.98 1gyaA9 LYS 64 HG2 0.14 -0.15 0.07 -0.04 1.46 1.48 1gyaA9 LYS 64 HG3 0.08 0.06 -0.06 -0.04 1.46 1.51 1gyaA9 LYS 64 HD2 0.08 0.04 0.00 -0.04 1.69 1.78 1gyaA9 LYS 64 HD3 0.11 0.01 0.04 -0.04 1.68 1.80 1gyaA9 LYS 64 HE2 0.20 -0.06 0.05 -0.04 2.99 3.13 1gyaA9 LYS 64 HE3 0.10 0.02 -0.00 -0.04 2.99 3.07 1gyaA9 ASN 65 H 0.17 -0.01 -0.36 -0.55 8.53 7.78 1gyaA9 ASN 65 HA 0.04 0.25 0.82 -0.75 4.76 5.12 1gyaA9 ASN 65 HB2 0.02 0.09 0.13 -0.04 2.88 3.09 1gyaA9 ASN 65 HB3 0.04 0.02 0.01 -0.04 2.79 2.82 1gyaA9 ASN 65 HD21 -0.05 0.00 -0.02 -0.04 7.03 6.91 1gyaA9 ASN 65 HD22 -0.05 0.00 -0.02 -0.04 7.74 7.63 1gyaA9 GLY 66 H 0.14 0.29 -0.57 -0.55 8.43 7.75 1gyaA9 GLY 66 HA2 0.19 0.03 0.25 -0.51 4.01 3.97 1gyaA9 GLY 66 HA3 0.12 0.10 0.30 -0.51 4.01 4.01 1gyaA9 THR 67 H 0.23 -0.12 -0.46 -0.55 8.28 7.38 1gyaA9 THR 67 HA 0.19 0.41 0.69 -0.75 4.39 4.93 1gyaA9 THR 67 HB -0.04 -0.13 -0.08 -0.04 4.32 4.02 1gyaA9 THR 67 HG23 -0.13 -0.03 -0.27 -0.04 1.22 0.74 1gyaA9 LEU 68 H -0.29 0.27 0.15 -0.55 8.37 7.95 1gyaA9 LEU 68 HA -0.27 0.23 0.60 -0.75 4.35 4.16 1gyaA9 LEU 68 HB2 -2.14 0.06 -0.11 -0.04 1.64 -0.59 1gyaA9 LEU 68 HB3 -2.10 -0.10 0.10 -0.04 1.64 -0.51 1gyaA9 LEU 68 HG -0.41 0.02 -0.32 -0.04 1.64 0.89 1gyaA9 LEU 68 HD13 -0.37 -0.00 -0.26 -0.04 0.93 0.26 1gyaA9 LEU 68 HD23 -0.57 -0.04 -0.15 -0.04 0.89 0.10 1gyaA9 LYS 69 H -0.11 0.26 -0.13 -0.55 8.42 7.88 1gyaA9 LYS 69 HA -0.04 0.17 0.64 -0.75 4.32 4.34 1gyaA9 LYS 69 HB2 0.48 -0.04 -0.11 -0.04 1.87 2.16 1gyaA9 LYS 69 HB3 0.10 -0.04 0.05 -0.04 1.79 1.86 1gyaA9 LYS 69 HG2 -0.01 0.05 -0.16 -0.04 1.46 1.29 1gyaA9 LYS 69 HG3 0.03 0.06 -0.28 -0.04 1.46 1.22 1gyaA9 LYS 69 HD2 0.34 -0.02 -0.09 -0.04 1.69 1.88 1gyaA9 LYS 69 HD3 0.05 -0.02 -0.06 -0.04 1.68 1.62 1gyaA9 LYS 69 HE2 0.03 0.03 -0.19 -0.04 2.99 2.81 1gyaA9 LYS 69 HE3 0.07 -0.00 -0.10 -0.04 2.99 2.92 1gyaA9 ILE 70 H -0.14 0.69 0.36 -0.55 8.25 8.62 1gyaA9 ILE 70 HA -0.20 0.10 0.41 -0.75 4.18 3.74 1gyaA9 ILE 70 HB -0.56 0.32 0.18 -0.04 1.89 1.79 1gyaA9 ILE 70 HG12 -0.14 -0.09 0.17 -0.04 1.49 1.39 1gyaA9 ILE 70 HG13 -0.03 0.09 -0.00 -0.04 1.21 1.23 1gyaA9 ILE 70 HG23 0.10 -0.03 -0.20 -0.04 0.93 0.76 1gyaA9 ILE 70 HD13 -0.44 -0.03 -0.07 -0.04 0.88 0.31 1gyaA9 LYS 71 H -0.20 0.15 0.31 -0.55 8.42 8.13 1gyaA9 LYS 71 HA -0.05 -0.09 0.36 -0.75 4.32 3.79 1gyaA9 LYS 71 HB2 -0.08 0.09 -0.13 -0.04 1.87 1.71 1gyaA9 LYS 71 HB3 -0.07 -0.02 -0.03 -0.04 1.79 1.63 1gyaA9 LYS 71 HG2 -0.01 -0.13 0.04 -0.04 1.46 1.32 1gyaA9 LYS 71 HG3 -0.03 0.02 -0.06 -0.04 1.46 1.35 1gyaA9 LYS 71 HD2 -0.04 0.01 -0.10 -0.04 1.69 1.52 1gyaA9 LYS 71 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 1gyaA9 LYS 71 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.87 1gyaA9 LYS 71 HE3 -0.05 -0.01 -0.07 -0.04 2.99 2.81 1gyaA9 HIS 72 H 0.03 0.01 -0.01 -0.55 8.41 7.90 1gyaA9 HIS 72 HA -0.04 -0.13 0.19 -0.75 4.63 3.89 1gyaA9 HIS 72 HB2 -0.06 -0.06 -0.25 -0.04 3.26 2.86 1gyaA9 HIS 72 HB3 -0.08 0.25 0.09 -0.04 3.20 3.42 1gyaA9 HIS 72 HD2 -0.03 0.06 -0.03 -0.04 6.97 6.93 1gyaA9 HIS 72 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 1gyaA9 LEU 73 H -0.13 -0.14 0.09 -0.55 8.37 7.64 1gyaA9 LEU 73 HA -0.14 0.14 0.92 -0.75 4.35 4.52 1gyaA9 LEU 73 HB2 -0.05 0.16 -0.17 -0.04 1.64 1.54 1gyaA9 LEU 73 HB3 -0.04 0.28 0.18 -0.04 1.64 2.02 1gyaA9 LEU 73 HG -0.02 -0.02 -0.62 -0.04 1.64 0.94 1gyaA9 LEU 73 HD13 0.02 0.14 -0.02 -0.04 0.93 1.02 1gyaA9 LEU 73 HD23 0.01 0.01 -0.14 -0.04 0.89 0.74 1gyaA9 LYS 74 H -0.20 0.17 0.08 -0.55 8.42 7.92 1gyaA9 LYS 74 HA -0.04 0.23 0.69 -0.75 4.32 4.45 1gyaA9 LYS 74 HB2 -0.04 -0.04 0.22 -0.04 1.87 1.97 1gyaA9 LYS 74 HB3 -0.06 0.06 0.18 -0.04 1.79 1.93 1gyaA9 LYS 74 HG2 -0.21 -0.02 0.06 -0.04 1.46 1.25 1gyaA9 LYS 74 HG3 -0.09 0.11 0.03 -0.04 1.46 1.47 1gyaA9 LYS 74 HD2 -0.24 -0.26 -0.01 -0.04 1.69 1.15 1gyaA9 LYS 74 HD3 -0.53 0.11 -0.04 -0.04 1.68 1.18 1gyaA9 LYS 74 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.95 1gyaA9 LYS 74 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.91 1gyaA9 THR 75 H -0.01 0.18 0.11 -0.55 8.28 8.02 1gyaA9 THR 75 HA 0.01 0.14 0.41 -0.75 4.39 4.20 1gyaA9 THR 75 HB 0.00 -0.04 0.09 -0.04 4.32 4.33 1gyaA9 THR 75 HG23 0.01 0.03 -0.04 -0.04 1.22 1.19 1gyaA9 ASP 76 H -0.02 -0.11 -0.53 -0.55 8.40 7.19 1gyaA9 ASP 76 HA 0.00 0.23 0.53 -0.75 4.63 4.64 1gyaA9 ASP 76 HB2 -0.02 -0.10 0.03 -0.04 2.71 2.58 1gyaA9 ASP 76 HB3 0.00 0.08 -0.02 -0.04 2.70 2.72 1gyaA9 ASP 77 H -0.05 -0.15 -0.17 -0.55 8.40 7.48 1gyaA9 ASP 77 HA 0.04 0.24 0.85 -0.75 4.63 5.00 1gyaA9 ASP 77 HB2 -0.17 -0.51 0.18 -0.04 2.71 2.17 1gyaA9 ASP 77 HB3 -0.06 0.24 0.43 -0.04 2.70 3.27 1gyaA9 GLN 78 H 0.02 0.11 -0.69 -0.55 8.47 7.37 1gyaA9 GLN 78 HA 0.10 0.11 0.80 -0.75 4.36 4.62 1gyaA9 GLN 78 HB2 0.02 -0.02 -0.38 -0.04 2.15 1.73 1gyaA9 GLN 78 HB3 0.02 0.01 -0.04 -0.04 2.02 1.96 1gyaA9 GLN 78 HG2 0.02 0.11 -0.63 -0.04 2.40 1.86 1gyaA9 GLN 78 HG3 -0.01 -0.26 -0.41 -0.04 2.39 1.67 1gyaA9 GLN 78 HE21 0.01 -0.11 -0.03 -0.04 6.97 6.80 1gyaA9 GLN 78 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.59 1gyaA9 ASP 79 H 0.28 0.18 0.07 -0.55 8.40 8.38 1gyaA9 ASP 79 HA 0.00 0.18 0.77 -0.75 4.63 4.83 1gyaA9 ASP 79 HB2 -0.01 0.05 -0.31 -0.04 2.71 2.40 1gyaA9 ASP 79 HB3 -0.53 0.04 -0.06 -0.04 2.70 2.11 1gyaA9 ILE 80 H -0.10 0.11 0.18 -0.55 8.25 7.89 1gyaA9 ILE 80 HA 0.20 0.11 1.03 -0.75 4.18 4.77 1gyaA9 ILE 80 HB -0.03 -0.20 0.07 -0.04 1.89 1.70 1gyaA9 ILE 80 HG12 0.01 0.10 -0.03 -0.04 1.49 1.53 1gyaA9 ILE 80 HG13 -0.02 -0.04 0.07 -0.04 1.21 1.18 1gyaA9 ILE 80 HG23 0.06 0.05 0.20 -0.04 0.93 1.20 1gyaA9 ILE 80 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 1gyaA9 TYR 81 H 0.31 0.55 0.16 -0.55 8.29 8.75 1gyaA9 TYR 81 HA 0.09 0.13 1.06 -0.75 4.56 5.09 1gyaA9 TYR 81 HB2 0.29 -0.08 -0.08 -0.04 3.06 3.15 1gyaA9 TYR 81 HB3 0.37 0.07 0.08 -0.04 2.98 3.46 1gyaA9 TYR 81 HD2 0.01 -0.07 -0.20 -0.04 7.15 6.85 1gyaA9 TYR 81 HE2 -0.03 0.02 -0.06 -0.04 6.85 6.74 1gyaA9 LYS 82 H 0.25 0.44 0.34 -0.55 8.42 8.90 1gyaA9 LYS 82 HA 0.20 0.06 0.60 -0.75 4.32 4.43 1gyaA9 LYS 82 HB2 0.07 0.05 0.23 -0.04 1.87 2.17 1gyaA9 LYS 82 HB3 0.02 -0.12 -0.00 -0.04 1.79 1.65 1gyaA9 LYS 82 HG2 -0.06 -0.11 -0.21 -0.04 1.46 1.05 1gyaA9 LYS 82 HG3 -0.07 0.24 0.10 -0.04 1.46 1.69 1gyaA9 LYS 82 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 1gyaA9 LYS 82 HD3 0.01 0.03 -0.11 -0.04 1.68 1.57 1gyaA9 LYS 82 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1gyaA9 LYS 82 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1gyaA9 VAL 83 H -0.22 0.51 0.23 -0.55 8.24 8.22 1gyaA9 VAL 83 HA -1.11 0.25 1.03 -0.75 4.13 3.54 1gyaA9 VAL 83 HB -3.51 -0.00 -0.06 -0.04 2.12 -1.49 1gyaA9 VAL 83 HG13 0.02 -0.02 -0.01 -0.04 0.97 0.92 1gyaA9 VAL 83 HG23 -0.89 0.07 -0.06 -0.04 0.95 0.04 1gyaA9 SER 84 H -0.47 0.39 0.10 -0.55 8.46 7.94 1gyaA9 SER 84 HA -0.10 0.29 1.04 -0.75 4.49 4.97 1gyaA9 SER 84 HB2 0.17 0.02 0.04 -0.04 3.95 4.13 1gyaA9 SER 84 HB3 -0.04 0.00 -0.06 -0.04 3.93 3.79 1gyaA9 ILE 85 H -0.06 0.50 0.17 -0.55 8.25 8.31 1gyaA9 ILE 85 HA -0.22 0.01 1.03 -0.75 4.18 4.25 1gyaA9 ILE 85 HB -0.06 -0.03 0.13 -0.04 1.89 1.89 1gyaA9 ILE 85 HG12 -0.23 -0.05 -0.16 -0.04 1.49 1.01 1gyaA9 ILE 85 HG13 -0.10 0.05 -0.02 -0.04 1.21 1.11 1gyaA9 ILE 85 HG23 -0.01 -0.01 0.16 -0.04 0.93 1.04 1gyaA9 ILE 85 HD13 -0.18 0.07 -0.04 -0.04 0.88 0.68 1gyaA9 TYR 86 H -0.06 0.29 0.20 -0.55 8.29 8.17 1gyaA9 TYR 86 HA 0.01 -0.04 0.87 -0.75 4.56 4.65 1gyaA9 TYR 86 HB2 0.01 -0.04 0.08 -0.04 3.06 3.07 1gyaA9 TYR 86 HB3 0.01 0.07 0.08 -0.04 2.98 3.10 1gyaA9 TYR 86 HD2 -0.00 -0.03 -0.35 -0.04 7.15 6.73 1gyaA9 TYR 86 HE2 -0.02 0.01 -0.12 -0.04 6.85 6.69 1gyaA9 ASP 87 H 0.13 0.37 0.29 -0.55 8.40 8.64 1gyaA9 ASP 87 HA 0.07 -0.02 1.02 -0.75 4.63 4.94 1gyaA9 ASP 87 HB2 0.05 -0.03 0.15 -0.04 2.71 2.84 1gyaA9 ASP 87 HB3 0.07 0.10 0.09 -0.04 2.70 2.92 1gyaA9 THR 88 H 0.04 0.23 0.14 -0.55 8.28 8.14 1gyaA9 THR 88 HA 0.03 0.11 0.38 -0.75 4.39 4.16 1gyaA9 THR 88 HB 0.01 0.05 0.10 -0.04 4.32 4.45 1gyaA9 THR 88 HG23 0.02 0.02 0.07 -0.04 1.22 1.29 1gyaA9 LYS 89 H 0.02 -0.00 -0.24 -0.55 8.42 7.64 1gyaA9 LYS 89 HA 0.01 0.20 0.41 -0.75 4.32 4.19 1gyaA9 LYS 89 HB2 0.00 -0.08 0.02 -0.04 1.87 1.77 1gyaA9 LYS 89 HB3 -0.00 0.08 0.11 -0.04 1.79 1.94 1gyaA9 LYS 89 HG2 0.01 0.08 0.00 -0.04 1.46 1.50 1gyaA9 LYS 89 HG3 0.01 -0.07 -0.04 -0.04 1.46 1.32 1gyaA9 LYS 89 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 1gyaA9 LYS 89 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1gyaA9 LYS 89 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1gyaA9 LYS 89 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1gyaA9 GLY 90 H 0.03 0.29 -0.71 -0.55 8.43 7.50 1gyaA9 GLY 90 HA2 0.05 0.04 0.25 -0.51 4.01 3.84 1gyaA9 GLY 90 HA3 -0.00 0.13 0.53 -0.51 4.01 4.16 1gyaA9 LYS 91 H -0.02 -0.10 -0.30 -0.55 8.42 7.44 1gyaA9 LYS 91 HA -0.16 0.23 0.70 -0.75 4.32 4.33 1gyaA9 LYS 91 HB2 -0.02 -0.16 -0.03 -0.04 1.87 1.63 1gyaA9 LYS 91 HB3 -0.05 0.09 -0.12 -0.04 1.79 1.67 1gyaA9 LYS 91 HG2 -0.05 0.13 -0.17 -0.04 1.46 1.33 1gyaA9 LYS 91 HG3 -0.02 -0.05 -0.15 -0.04 1.46 1.20 1gyaA9 LYS 91 HD2 -0.02 0.05 -0.05 -0.04 1.69 1.63 1gyaA9 LYS 91 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 1gyaA9 LYS 91 HE2 -0.02 -0.02 -0.09 -0.04 2.99 2.81 1gyaA9 LYS 91 HE3 -0.05 0.00 -0.04 -0.04 2.99 2.87 1gyaA9 ASN 92 H -0.24 0.22 0.06 -0.55 8.53 8.03 1gyaA9 ASN 92 HA -0.30 0.09 0.75 -0.75 4.76 4.55 1gyaA9 ASN 92 HB2 -0.12 0.02 0.15 -0.04 2.88 2.89 1gyaA9 ASN 92 HB3 -0.05 0.05 -0.02 -0.04 2.79 2.72 1gyaA9 ASN 92 HD21 -0.18 0.03 -0.02 -0.04 7.03 6.82 1gyaA9 ASN 92 HD22 -0.11 0.01 -0.00 -0.04 7.74 7.59 1gyaA9 VAL 93 H 0.14 0.28 0.17 -0.55 8.24 8.27 1gyaA9 VAL 93 HA 0.08 0.10 0.41 -0.75 4.13 3.96 1gyaA9 VAL 93 HB 0.19 -0.01 0.08 -0.04 2.12 2.34 1gyaA9 VAL 93 HG13 0.09 -0.05 0.02 -0.04 0.97 0.99 1gyaA9 VAL 93 HG23 0.12 0.13 -0.03 -0.04 0.95 1.12 1gyaA9 LEU 94 H 0.16 0.14 -0.08 -0.55 8.37 8.04 1gyaA9 LEU 94 HA 0.14 0.10 0.52 -0.75 4.35 4.35 1gyaA9 LEU 94 HB2 0.42 0.13 -0.00 -0.04 1.64 2.14 1gyaA9 LEU 94 HB3 0.08 -0.02 -0.11 -0.04 1.64 1.55 1gyaA9 LEU 94 HG 0.07 0.03 -0.22 -0.04 1.64 1.48 1gyaA9 LEU 94 HD13 0.29 0.00 -0.01 -0.04 0.93 1.17 1gyaA9 LEU 94 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 1gyaA9 GLU 95 H 0.07 0.25 0.18 -0.55 8.60 8.55 1gyaA9 GLU 95 HA -0.01 0.35 0.99 -0.75 4.29 4.86 1gyaA9 GLU 95 HB2 0.02 0.01 -0.04 -0.04 2.09 2.04 1gyaA9 GLU 95 HB3 0.02 0.01 0.07 -0.04 1.99 2.06 1gyaA9 GLU 95 HG2 0.09 0.03 -0.38 -0.04 2.34 2.03 1gyaA9 GLU 95 HG3 0.05 -0.10 -0.39 -0.04 2.34 1.86 1gyaA9 LYS 96 H -0.04 0.48 0.36 -0.55 8.42 8.67 1gyaA9 LYS 96 HA -0.03 0.18 0.86 -0.75 4.32 4.58 1gyaA9 LYS 96 HB2 0.09 -0.01 -0.05 -0.04 1.87 1.86 1gyaA9 LYS 96 HB3 -0.05 0.03 -0.02 -0.04 1.79 1.71 1gyaA9 LYS 96 HG2 -0.00 0.26 0.08 -0.04 1.46 1.75 1gyaA9 LYS 96 HG3 0.04 -0.05 -0.10 -0.04 1.46 1.32 1gyaA9 LYS 96 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.61 1gyaA9 LYS 96 HD3 -0.16 0.01 0.00 -0.04 1.68 1.49 1gyaA9 LYS 96 HE2 -0.23 0.01 0.06 -0.04 2.99 2.78 1gyaA9 LYS 96 HE3 -0.08 0.06 0.18 -0.04 2.99 3.12 1gyaA9 ILE 97 H -0.11 0.32 0.31 -0.55 8.25 8.21 1gyaA9 ILE 97 HA 0.14 0.12 1.21 -0.75 4.18 4.89 1gyaA9 ILE 97 HB -0.03 -0.03 0.11 -0.04 1.89 1.91 1gyaA9 ILE 97 HG12 -0.00 -0.01 -0.15 -0.04 1.49 1.29 1gyaA9 ILE 97 HG13 -0.03 0.02 0.07 -0.04 1.21 1.23 1gyaA9 ILE 97 HG23 0.04 0.02 0.09 -0.04 0.93 1.04 1gyaA9 ILE 97 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.78 1gyaA9 PHE 98 H 0.31 0.67 0.50 -0.55 8.34 9.26 1gyaA9 PHE 98 HA 0.06 0.12 1.03 -0.75 4.62 5.08 1gyaA9 PHE 98 HB2 0.33 -0.08 -0.14 -0.04 3.15 3.22 1gyaA9 PHE 98 HB3 0.16 -0.02 0.06 -0.04 3.06 3.21 1gyaA9 PHE 98 HD2 0.06 -0.05 -0.25 -0.04 7.28 7.00 1gyaA9 PHE 98 HE2 -0.01 0.05 -0.27 -0.04 7.38 7.11 1gyaA9 PHE 98 HZ 0.16 0.02 -0.31 -0.04 7.32 7.16 1gyaA9 ASP 99 H 0.18 0.33 0.19 -0.55 8.40 8.54 1gyaA9 ASP 99 HA 0.19 -0.09 0.72 -0.75 4.63 4.70 1gyaA9 ASP 99 HB2 -0.07 0.01 0.12 -0.04 2.71 2.72 1gyaA9 ASP 99 HB3 0.01 0.03 0.13 -0.04 2.70 2.83 1gyaA9 LEU 100 H 0.28 0.18 0.28 -0.55 8.37 8.57 1gyaA9 LEU 100 HA -0.08 0.04 0.53 -0.75 4.35 4.09 1gyaA9 LEU 100 HB2 0.40 0.27 0.29 -0.04 1.64 2.56 1gyaA9 LEU 100 HB3 0.09 -0.10 0.01 -0.04 1.64 1.61 1gyaA9 LEU 100 HG -0.07 0.03 -0.03 -0.04 1.64 1.52 1gyaA9 LEU 100 HD13 -0.50 -0.02 -0.08 -0.04 0.93 0.29 1gyaA9 LEU 100 HD23 0.07 0.04 0.02 -0.04 0.89 0.98 1gyaA9 LYS 101 H -0.15 0.16 0.19 -0.55 8.42 8.07 1gyaA9 LYS 101 HA -0.16 0.12 0.70 -0.75 4.32 4.23 1gyaA9 LYS 101 HB2 -1.26 -0.04 0.10 -0.04 1.87 0.62 1gyaA9 LYS 101 HB3 -0.83 -0.02 0.08 -0.04 1.79 0.98 1gyaA9 LYS 101 HG2 -0.42 0.22 -0.37 -0.04 1.46 0.85 1gyaA9 LYS 101 HG3 -0.98 0.06 -0.08 -0.04 1.46 0.42 1gyaA9 LYS 101 HD2 -0.84 -0.07 -0.04 -0.04 1.69 0.70 1gyaA9 LYS 101 HD3 -0.59 -0.03 0.01 -0.04 1.68 1.03 1gyaA9 LYS 101 HE2 -0.22 0.00 -0.05 -0.04 2.99 2.68 1gyaA9 LYS 101 HE3 -0.13 -0.06 -0.02 -0.04 2.99 2.74 1gyaA9 ILE 102 H 0.03 0.21 0.13 -0.55 8.25 8.06 1gyaA9 ILE 102 HA 0.16 0.24 0.75 -0.75 4.18 4.57 1gyaA9 ILE 102 HB 0.08 0.02 -0.02 -0.04 1.89 1.94 1gyaA9 ILE 102 HG12 0.03 0.05 -0.37 -0.04 1.49 1.16 1gyaA9 ILE 102 HG13 0.02 -0.19 -0.49 -0.04 1.21 0.51 1gyaA9 ILE 102 HG23 0.06 -0.02 -0.06 -0.04 0.93 0.87 1gyaA9 ILE 102 HD13 0.02 0.15 -0.61 -0.04 0.88 0.40 1gyaA9 GLN 103 H 0.17 0.29 0.28 -0.55 8.47 8.67 1gyaA9 GLN 103 HA 0.18 0.17 0.95 -0.75 4.36 4.91 1gyaA9 GLN 103 HB2 0.16 0.02 -0.16 -0.04 2.15 2.13 1gyaA9 GLN 103 HB3 0.19 0.22 0.08 -0.04 2.02 2.47 1gyaA9 GLN 103 HG2 -0.16 0.01 -0.10 -0.04 2.40 2.12 1gyaA9 GLN 103 HG3 -0.08 -0.06 -0.28 -0.04 2.39 1.92 1gyaA9 GLN 103 HE21 -0.17 -0.08 -0.05 -0.04 6.97 6.63 1gyaA9 GLN 103 HE22 -0.28 0.05 -0.04 -0.04 7.69 7.38 1gyaA9 GLU 104 H -0.00 0.19 0.01 -0.55 8.60 8.25 1gyaA9 GLU 104 HA -0.00 0.01 0.55 -0.75 4.29 4.09 1gyaA9 GLU 104 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1gyaA9 GLU 104 HB3 0.02 0.07 0.15 -0.04 1.99 2.20 1gyaA9 GLU 104 HG2 0.06 -0.11 -0.70 -0.04 2.34 1.56 1gyaA9 GLU 104 HG3 0.04 0.05 -0.07 -0.04 2.34 2.32 1gyaA9 ARG 105 H -0.04 0.14 0.04 -0.55 8.46 8.05 1gyaA9 ARG 105 HA -0.03 0.18 0.51 -0.75 4.34 4.24 1gyaA9 ARG 105 HB2 -0.06 0.03 0.06 -0.04 1.90 1.88 1gyaA9 ARG 105 HB3 -0.05 -0.00 0.10 -0.04 1.80 1.80 1gyaA9 ARG 105 HG2 -0.04 0.01 0.03 -0.04 1.67 1.63 1gyaA9 ARG 105 HG3 -0.03 0.01 0.04 -0.04 1.67 1.66 1gyaA9 ARG 105 HD2 -0.04 0.00 0.03 -0.04 3.22 3.18 1gyaA9 ARG 105 HD3 -0.03 0.01 0.02 -0.04 3.22 3.18