============================================================================= 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 8.293 -9.107 -4.706 -99.200 -91.000 TRP6 10 1.020 7.971 -10.396 -6.646 -99.200 -91.000 PHE 24 1.000 5.943 14.750 0.944 -99.200 -91.000 TRP 35 1.040 -4.856 2.924 -1.867 -99.200 -91.000 TRP6 35 1.020 -2.807 1.976 -2.531 -99.200 -91.000 PHE 47 1.000 -13.265 6.939 3.709 -99.200 -91.000 PHE 54 1.000 -15.850 1.106 -4.227 -99.200 -91.000 TYR 60 0.840 -9.024 -5.264 -4.283 -99.200 -91.000 PHE 63 1.000 -5.384 -0.691 6.787 -99.200 -91.000 HIS 72 0.900 -8.738 -16.199 -0.441 -99.200 -91.000 TYR 81 0.840 -3.957 -3.593 -6.100 -99.200 -91.000 TYR 86 0.840 -7.632 12.406 -5.649 -99.200 -91.000 PHE 98 1.000 1.407 1.931 -3.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gyaA16 LYS 1 HA 0.01 -0.07 0.17 -0.75 4.32 3.68 1gyaA16 LYS 1 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 1gyaA16 LYS 1 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 1gyaA16 LYS 1 HG2 0.01 0.20 -0.20 -0.04 1.46 1.43 1gyaA16 LYS 1 HG3 0.01 -0.06 0.06 -0.04 1.46 1.43 1gyaA16 LYS 1 HD2 0.00 -0.04 -0.15 -0.04 1.69 1.46 1gyaA16 LYS 1 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 1gyaA16 LYS 1 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1gyaA16 LYS 1 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1gyaA16 GLU 2 H 0.01 0.08 0.09 -0.55 8.60 8.24 1gyaA16 GLU 2 HA -0.00 0.17 0.88 -0.75 4.29 4.59 1gyaA16 GLU 2 HB2 0.00 0.02 0.01 -0.04 2.09 2.08 1gyaA16 GLU 2 HB3 0.01 -0.03 0.06 -0.04 1.99 1.98 1gyaA16 GLU 2 HG2 -0.02 -0.05 -0.12 -0.04 2.34 2.11 1gyaA16 GLU 2 HG3 -0.01 0.04 -0.19 -0.04 2.34 2.13 1gyaA16 ILE 3 H -0.01 0.22 0.15 -0.55 8.25 8.06 1gyaA16 ILE 3 HA -0.01 0.16 0.90 -0.75 4.18 4.48 1gyaA16 ILE 3 HB -0.01 -0.01 0.09 -0.04 1.89 1.93 1gyaA16 ILE 3 HG12 -0.00 -0.01 -0.06 -0.04 1.49 1.37 1gyaA16 ILE 3 HG13 -0.00 0.10 -0.29 -0.04 1.21 0.98 1gyaA16 ILE 3 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.82 1gyaA16 ILE 3 HD13 -0.00 0.02 -0.17 -0.04 0.88 0.69 1gyaA16 THR 4 H -0.02 0.29 0.16 -0.55 8.28 8.17 1gyaA16 THR 4 HA -0.02 0.15 0.64 -0.75 4.39 4.40 1gyaA16 THR 4 HB -0.04 -0.15 0.06 -0.04 4.32 4.15 1gyaA16 THR 4 HG23 -0.02 0.01 -0.25 -0.04 1.22 0.92 1gyaA16 ASN 5 H -0.04 0.16 0.06 -0.55 8.53 8.17 1gyaA16 ASN 5 HA -0.05 0.24 0.74 -0.75 4.76 4.94 1gyaA16 ASN 5 HB2 -0.05 0.01 0.25 -0.04 2.88 3.04 1gyaA16 ASN 5 HB3 -0.04 0.08 0.07 -0.04 2.79 2.86 1gyaA16 ASN 5 HD21 -0.04 -0.00 0.06 -0.04 7.03 7.01 1gyaA16 ASN 5 HD22 -0.03 0.01 -0.00 -0.04 7.74 7.68 1gyaA16 ALA 6 H -0.07 0.07 -0.15 -0.55 8.40 7.71 1gyaA16 ALA 6 HA -0.17 0.27 0.61 -0.75 4.34 4.30 1gyaA16 ALA 6 HB3 -0.07 -0.01 -0.19 -0.04 1.41 1.09 1gyaA16 LEU 7 H -0.28 0.25 0.10 -0.55 8.37 7.89 1gyaA16 LEU 7 HA -0.14 0.15 0.94 -0.75 4.35 4.54 1gyaA16 LEU 7 HB2 -0.44 -0.09 0.24 -0.04 1.64 1.31 1gyaA16 LEU 7 HB3 -0.14 0.04 0.03 -0.04 1.64 1.53 1gyaA16 LEU 7 HG -0.51 0.03 -0.07 -0.04 1.64 1.05 1gyaA16 LEU 7 HD13 -1.15 -0.00 0.05 -0.04 0.93 -0.22 1gyaA16 LEU 7 HD23 -0.15 -0.00 -0.01 -0.04 0.89 0.69 1gyaA16 GLU 8 H -0.06 0.21 0.02 -0.55 8.60 8.22 1gyaA16 GLU 8 HA -0.21 0.02 0.37 -0.75 4.29 3.71 1gyaA16 GLU 8 HB2 0.09 -0.01 0.13 -0.04 2.09 2.26 1gyaA16 GLU 8 HB3 0.06 0.02 -0.03 -0.04 1.99 2.01 1gyaA16 GLU 8 HG2 0.07 0.01 -0.02 -0.04 2.34 2.36 1gyaA16 GLU 8 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.23 1gyaA16 THR 9 H -0.31 0.33 0.36 -0.55 8.28 8.11 1gyaA16 THR 9 HA -0.02 0.11 0.98 -0.75 4.39 4.71 1gyaA16 THR 9 HB -0.01 0.04 0.10 -0.04 4.32 4.40 1gyaA16 THR 9 HG23 -0.00 -0.07 -0.07 -0.04 1.22 1.04 1gyaA16 TRP 10 H 0.13 0.21 0.19 -0.55 7.97 7.95 1gyaA16 TRP 10 HA 0.01 0.14 0.84 -0.75 4.62 4.86 1gyaA16 TRP 10 HB2 0.01 0.00 -0.00 -0.04 3.23 3.20 1gyaA16 TRP 10 HB3 0.00 0.01 -0.09 -0.04 3.23 3.11 1gyaA16 TRP 10 HD1 0.00 0.06 -0.19 -0.04 7.22 7.04 1gyaA16 TRP 10 HE1 -0.00 -0.00 -0.12 -0.04 10.20 10.03 1gyaA16 TRP 10 HE3 -0.00 -0.05 -0.28 -0.04 7.59 7.22 1gyaA16 TRP 10 HZ2 -0.00 -0.01 -0.06 -0.04 7.44 7.32 1gyaA16 TRP 10 HZ3 -0.00 0.29 -0.09 -0.04 7.13 7.28 1gyaA16 TRP 10 HH2 -0.00 0.00 -0.03 -0.04 7.19 7.12 1gyaA16 GLY 11 H 0.29 0.22 0.07 -0.55 8.43 8.46 1gyaA16 GLY 11 HA2 0.12 0.08 0.44 -0.51 4.01 4.14 1gyaA16 GLY 11 HA3 0.08 0.13 0.40 -0.51 4.01 4.11 1gyaA16 ALA 12 H 0.05 0.17 0.16 -0.55 8.40 8.24 1gyaA16 ALA 12 HA 0.05 0.15 0.95 -0.75 4.34 4.73 1gyaA16 ALA 12 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1gyaA16 LEU 13 H 0.01 0.14 0.18 -0.55 8.37 8.15 1gyaA16 LEU 13 HA -0.04 0.15 0.63 -0.75 4.35 4.35 1gyaA16 LEU 13 HB2 -0.01 0.06 0.19 -0.04 1.64 1.84 1gyaA16 LEU 13 HB3 -0.03 0.02 0.01 -0.04 1.64 1.60 1gyaA16 LEU 13 HG -0.01 -0.25 0.16 -0.04 1.64 1.50 1gyaA16 LEU 13 HD13 0.02 0.04 0.04 -0.04 0.93 0.99 1gyaA16 LEU 13 HD23 0.00 0.04 0.07 -0.04 0.89 0.96 1gyaA16 GLY 14 H -0.14 0.14 -0.40 -0.55 8.43 7.48 1gyaA16 GLY 14 HA2 -0.57 -0.04 0.16 -0.51 4.01 3.05 1gyaA16 GLY 14 HA3 -0.16 0.15 0.59 -0.51 4.01 4.08 1gyaA16 GLN 15 H -0.13 0.25 0.14 -0.55 8.47 8.18 1gyaA16 GLN 15 HA -0.02 0.14 0.97 -0.75 4.36 4.69 1gyaA16 GLN 15 HB2 -0.01 -0.03 -0.39 -0.04 2.15 1.67 1gyaA16 GLN 15 HB3 -0.01 0.41 0.15 -0.04 2.02 2.53 1gyaA16 GLN 15 HG2 0.02 0.02 -0.10 -0.04 2.40 2.30 1gyaA16 GLN 15 HG3 0.01 0.04 0.03 -0.04 2.39 2.42 1gyaA16 GLN 15 HE21 0.04 0.02 0.07 -0.04 6.97 7.06 1gyaA16 GLN 15 HE22 0.03 0.02 0.00 -0.04 7.69 7.70 1gyaA16 ASP 16 H 0.01 0.17 0.23 -0.55 8.40 8.25 1gyaA16 ASP 16 HA 0.00 0.31 0.87 -0.75 4.63 5.06 1gyaA16 ASP 16 HB2 0.02 -0.22 0.20 -0.04 2.71 2.67 1gyaA16 ASP 16 HB3 0.02 -0.01 0.21 -0.04 2.70 2.88 1gyaA16 ILE 17 H -0.00 0.62 0.40 -0.55 8.25 8.72 1gyaA16 ILE 17 HA 0.01 0.12 0.90 -0.75 4.18 4.46 1gyaA16 ILE 17 HB 0.03 0.03 -0.20 -0.04 1.89 1.71 1gyaA16 ILE 17 HG12 0.04 -0.03 -0.08 -0.04 1.49 1.38 1gyaA16 ILE 17 HG13 0.03 0.12 0.08 -0.04 1.21 1.39 1gyaA16 ILE 17 HG23 0.05 0.01 -0.07 -0.04 0.93 0.88 1gyaA16 ILE 17 HD13 0.05 -0.01 0.13 -0.04 0.88 1.01 1gyaA16 ASN 18 H -0.02 0.14 0.18 -0.55 8.53 8.29 1gyaA16 ASN 18 HA -0.16 0.25 1.06 -0.75 4.76 5.17 1gyaA16 ASN 18 HB2 -0.09 -0.02 0.03 -0.04 2.88 2.76 1gyaA16 ASN 18 HB3 -0.23 -0.03 0.11 -0.04 2.79 2.60 1gyaA16 ASN 18 HD21 -0.40 0.00 -0.09 -0.04 7.03 6.50 1gyaA16 ASN 18 HD22 -0.11 -0.02 -0.11 -0.04 7.74 7.46 1gyaA16 LEU 19 H -0.30 0.48 0.34 -0.55 8.37 8.34 1gyaA16 LEU 19 HA 0.05 0.12 0.82 -0.75 4.35 4.59 1gyaA16 LEU 19 HB2 -1.38 -0.12 0.09 -0.04 1.64 0.19 1gyaA16 LEU 19 HB3 -0.85 0.01 -0.06 -0.04 1.64 0.70 1gyaA16 LEU 19 HG -0.55 0.03 -0.47 -0.04 1.64 0.61 1gyaA16 LEU 19 HD13 -1.19 -0.01 -0.19 -0.04 0.93 -0.50 1gyaA16 LEU 19 HD23 0.15 0.17 -0.17 -0.04 0.89 1.00 1gyaA16 ASP 20 H 0.52 0.22 0.09 -0.55 8.40 8.68 1gyaA16 ASP 20 HA 0.12 0.11 0.96 -0.75 4.63 5.07 1gyaA16 ASP 20 HB2 0.16 0.01 0.05 -0.04 2.71 2.89 1gyaA16 ASP 20 HB3 0.09 0.10 -0.04 -0.04 2.70 2.81 1gyaA16 ILE 21 H 0.23 0.15 0.07 -0.55 8.25 8.15 1gyaA16 ILE 21 HA 0.41 0.08 0.64 -0.75 4.18 4.56 1gyaA16 ILE 21 HB 0.15 -0.00 0.07 -0.04 1.89 2.07 1gyaA16 ILE 21 HG12 0.07 0.03 -0.17 -0.04 1.49 1.37 1gyaA16 ILE 21 HG13 0.03 -0.06 -0.02 -0.04 1.21 1.12 1gyaA16 ILE 21 HG23 0.13 -0.05 -0.04 -0.04 0.93 0.93 1gyaA16 ILE 21 HD13 0.04 0.04 -0.08 -0.04 0.88 0.84 1gyaA16 PRO 22 HA -0.03 0.07 0.34 -0.51 4.44 4.31 1gyaA16 PRO 22 HB2 -0.03 -0.02 -0.01 -0.04 2.28 2.18 1gyaA16 PRO 22 HB3 -0.14 -0.01 0.16 -0.04 2.02 1.98 1gyaA16 PRO 22 HG2 -0.02 0.09 0.08 -0.04 2.03 2.15 1gyaA16 PRO 22 HG3 -0.06 0.06 0.11 -0.04 2.03 2.10 1gyaA16 PRO 22 HD2 0.06 0.11 0.13 -0.04 3.68 3.94 1gyaA16 PRO 22 HD3 0.12 0.18 0.22 -0.04 3.65 4.12 1gyaA16 SER 23 H -0.18 0.15 0.09 -0.55 8.46 7.97 1gyaA16 SER 23 HA -0.02 0.22 0.65 -0.75 4.49 4.59 1gyaA16 SER 23 HB2 -0.20 -0.02 0.14 -0.04 3.95 3.83 1gyaA16 SER 23 HB3 -0.10 0.01 0.23 -0.04 3.93 4.02 1gyaA16 PHE 24 H 0.03 0.12 -0.89 -0.55 8.34 7.04 1gyaA16 PHE 24 HA -0.00 0.16 0.74 -0.75 4.62 4.77 1gyaA16 PHE 24 HB2 -0.02 -0.04 0.08 -0.04 3.15 3.14 1gyaA16 PHE 24 HB3 -0.02 0.02 0.07 -0.04 3.06 3.09 1gyaA16 PHE 24 HD2 -0.01 0.10 0.09 -0.04 7.28 7.42 1gyaA16 PHE 24 HE2 -0.01 -0.00 0.01 -0.04 7.38 7.34 1gyaA16 PHE 24 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 1gyaA16 GLN 25 H 0.13 0.20 -0.07 -0.55 8.47 8.18 1gyaA16 GLN 25 HA 0.05 0.18 0.82 -0.75 4.36 4.66 1gyaA16 GLN 25 HB2 0.05 0.08 -0.06 -0.04 2.15 2.17 1gyaA16 GLN 25 HB3 0.06 0.07 -0.09 -0.04 2.02 2.02 1gyaA16 GLN 25 HG2 0.05 0.12 -0.05 -0.04 2.40 2.48 1gyaA16 GLN 25 HG3 0.07 -0.04 -0.26 -0.04 2.39 2.12 1gyaA16 GLN 25 HE21 0.04 -0.02 -0.04 -0.04 6.97 6.91 1gyaA16 GLN 25 HE22 0.04 0.02 -0.03 -0.04 7.69 7.68 1gyaA16 MET 26 H 0.02 0.14 0.06 -0.55 8.47 8.14 1gyaA16 MET 26 HA 0.00 -0.10 0.26 -0.75 4.52 3.93 1gyaA16 MET 26 HB2 -0.01 0.02 0.00 -0.04 2.15 2.13 1gyaA16 MET 26 HB3 -0.01 0.02 0.02 -0.04 2.03 2.02 1gyaA16 MET 26 HG2 0.00 0.11 0.06 -0.04 2.63 2.76 1gyaA16 MET 26 HG3 -0.00 -0.01 -0.25 -0.04 2.56 2.26 1gyaA16 MET 26 HE3 -0.09 0.03 0.00 -0.04 2.10 2.00 1gyaA16 SER 27 H 0.00 -0.09 0.03 -0.55 8.46 7.86 1gyaA16 SER 27 HA 0.01 0.14 0.54 -0.75 4.49 4.42 1gyaA16 SER 27 HB2 0.01 -0.01 -0.15 -0.04 3.95 3.77 1gyaA16 SER 27 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 1gyaA16 ASP 28 H 0.00 0.15 0.13 -0.55 8.40 8.13 1gyaA16 ASP 28 HA 0.00 0.18 0.51 -0.75 4.63 4.57 1gyaA16 ASP 28 HB2 -0.00 0.06 0.06 -0.04 2.71 2.79 1gyaA16 ASP 28 HB3 -0.00 0.07 0.12 -0.04 2.70 2.84 1gyaA16 ASP 29 H -0.00 0.01 0.10 -0.55 8.40 7.96 1gyaA16 ASP 29 HA 0.00 0.34 0.85 -0.75 4.63 5.07 1gyaA16 ASP 29 HB2 -0.00 -0.03 0.05 -0.04 2.71 2.68 1gyaA16 ASP 29 HB3 0.00 -0.04 0.18 -0.04 2.70 2.81 1gyaA16 ILE 30 H -0.00 -0.05 -0.04 -0.55 8.25 7.62 1gyaA16 ILE 30 HA 0.01 -0.06 0.86 -0.75 4.18 4.23 1gyaA16 ILE 30 HB -0.00 -0.24 0.13 -0.04 1.89 1.74 1gyaA16 ILE 30 HG12 -0.01 0.10 -0.16 -0.04 1.49 1.38 1gyaA16 ILE 30 HG13 -0.00 0.10 -0.17 -0.04 1.21 1.09 1gyaA16 ILE 30 HG23 -0.00 0.10 -0.20 -0.04 0.93 0.79 1gyaA16 ILE 30 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 1gyaA16 ASP 31 H 0.03 0.02 0.25 -0.55 8.40 8.16 1gyaA16 ASP 31 HA -0.00 0.24 0.87 -0.75 4.63 4.98 1gyaA16 ASP 31 HB2 0.03 -0.09 -0.11 -0.04 2.71 2.50 1gyaA16 ASP 31 HB3 0.05 0.01 -0.12 -0.04 2.70 2.60 1gyaA16 ASP 32 H 0.08 0.31 0.22 -0.55 8.40 8.46 1gyaA16 ASP 32 HA 0.16 0.31 0.92 -0.75 4.63 5.26 1gyaA16 ASP 32 HB2 0.14 0.04 -0.00 -0.04 2.71 2.84 1gyaA16 ASP 32 HB3 0.38 -0.22 0.06 -0.04 2.70 2.88 1gyaA16 ILE 33 H 0.22 0.46 0.45 -0.55 8.25 8.83 1gyaA16 ILE 33 HA -0.00 0.08 0.88 -0.75 4.18 4.39 1gyaA16 ILE 33 HB 0.20 -0.07 0.00 -0.04 1.89 1.98 1gyaA16 ILE 33 HG12 0.00 0.00 -0.25 -0.04 1.49 1.20 1gyaA16 ILE 33 HG13 -0.07 0.03 -0.09 -0.04 1.21 1.03 1gyaA16 ILE 33 HG23 0.09 0.02 0.02 -0.04 0.93 1.02 1gyaA16 ILE 33 HD13 -0.02 0.07 -0.23 -0.04 0.88 0.66 1gyaA16 LYS 34 H -0.11 0.26 0.22 -0.55 8.42 8.23 1gyaA16 LYS 34 HA 0.10 0.14 0.73 -0.75 4.32 4.54 1gyaA16 LYS 34 HB2 0.26 0.01 -0.09 -0.04 1.87 2.01 1gyaA16 LYS 34 HB3 -0.01 0.04 0.17 -0.04 1.79 1.95 1gyaA16 LYS 34 HG2 0.02 -0.08 -0.06 -0.04 1.46 1.30 1gyaA16 LYS 34 HG3 0.04 0.03 0.15 -0.04 1.46 1.65 1gyaA16 LYS 34 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.69 1gyaA16 LYS 34 HD3 0.21 0.02 -0.02 -0.04 1.68 1.84 1gyaA16 LYS 34 HE2 0.14 0.01 -0.05 -0.04 2.99 3.05 1gyaA16 LYS 34 HE3 0.05 -0.06 -0.07 -0.04 2.99 2.87 1gyaA16 TRP 35 H 0.08 0.61 0.32 -0.55 7.97 8.44 1gyaA16 TRP 35 HA -0.13 0.18 0.78 -0.75 4.62 4.69 1gyaA16 TRP 35 HB2 -0.19 0.03 0.03 -0.04 3.23 3.06 1gyaA16 TRP 35 HB3 -0.31 -0.01 -0.05 -0.04 3.23 2.81 1gyaA16 TRP 35 HD1 -0.08 -0.08 -0.36 -0.04 7.22 6.65 1gyaA16 TRP 35 HE1 -0.13 0.18 -0.33 -0.04 10.20 9.88 1gyaA16 TRP 35 HE3 -0.29 -0.03 -0.18 -0.04 7.59 7.05 1gyaA16 TRP 35 HZ2 -0.48 0.11 -0.20 -0.04 7.44 6.84 1gyaA16 TRP 35 HZ3 -0.62 -0.07 -0.21 -0.04 7.13 6.19 1gyaA16 TRP 35 HH2 -2.79 -0.04 -0.21 -0.04 7.19 4.10 1gyaA16 GLU 36 H 0.04 0.53 0.27 -0.55 8.60 8.89 1gyaA16 GLU 36 HA -0.03 0.04 0.74 -0.75 4.29 4.28 1gyaA16 GLU 36 HB2 0.01 0.06 -0.00 -0.04 2.09 2.11 1gyaA16 GLU 36 HB3 0.03 0.00 -0.15 -0.04 1.99 1.83 1gyaA16 GLU 36 HG2 0.01 -0.14 -0.44 -0.04 2.34 1.72 1gyaA16 GLU 36 HG3 0.00 0.00 -0.15 -0.04 2.34 2.15 1gyaA16 LYS 37 H -0.00 0.27 -0.16 -0.55 8.42 7.97 1gyaA16 LYS 37 HA 0.27 0.25 0.81 -0.75 4.32 4.89 1gyaA16 LYS 37 HB2 -0.05 0.11 0.09 -0.04 1.87 1.98 1gyaA16 LYS 37 HB3 0.01 0.05 0.27 -0.04 1.79 2.09 1gyaA16 LYS 37 HG2 0.05 -0.25 0.02 -0.04 1.46 1.23 1gyaA16 LYS 37 HG3 0.12 0.09 0.03 -0.04 1.46 1.65 1gyaA16 LYS 37 HD2 0.05 -0.03 0.02 -0.04 1.69 1.69 1gyaA16 LYS 37 HD3 0.09 0.10 0.00 -0.04 1.68 1.82 1gyaA16 LYS 37 HE2 0.02 0.20 0.06 -0.04 2.99 3.22 1gyaA16 LYS 37 HE3 0.04 -0.18 0.03 -0.04 2.99 2.83 1gyaA16 THR 38 H 0.16 0.42 0.18 -0.55 8.28 8.49 1gyaA16 THR 38 HA 0.04 -0.02 0.06 -0.75 4.39 3.72 1gyaA16 THR 38 HB 0.03 0.03 -0.05 -0.04 4.32 4.29 1gyaA16 THR 38 HG23 0.10 0.00 -0.32 -0.04 1.22 0.97 1gyaA16 SER 39 H 0.02 0.16 -0.58 -0.55 8.46 7.51 1gyaA16 SER 39 HA -0.00 0.06 0.44 -0.75 4.49 4.23 1gyaA16 SER 39 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.97 1gyaA16 SER 39 HB3 0.02 -0.07 0.12 -0.04 3.93 3.96 1gyaA16 ASP 40 H 0.02 0.15 0.01 -0.55 8.40 8.04 1gyaA16 ASP 40 HA 0.02 0.26 0.86 -0.75 4.63 5.01 1gyaA16 ASP 40 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 1gyaA16 ASP 40 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 1gyaA16 LYS 41 H 0.02 0.21 -0.50 -0.55 8.42 7.60 1gyaA16 LYS 41 HA 0.03 -0.11 0.06 -0.75 4.32 3.54 1gyaA16 LYS 41 HB2 0.02 0.05 -0.26 -0.04 1.87 1.63 1gyaA16 LYS 41 HB3 0.02 0.13 0.06 -0.04 1.79 1.97 1gyaA16 LYS 41 HG2 0.02 -0.09 -0.06 -0.04 1.46 1.29 1gyaA16 LYS 41 HG3 0.02 0.00 -0.05 -0.04 1.46 1.39 1gyaA16 LYS 41 HD2 0.02 0.05 0.02 -0.04 1.69 1.73 1gyaA16 LYS 41 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.60 1gyaA16 LYS 41 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 1gyaA16 LYS 41 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1gyaA16 LYS 42 H 0.02 0.22 -0.13 -0.55 8.42 7.98 1gyaA16 LYS 42 HA 0.03 0.20 0.95 -0.75 4.32 4.74 1gyaA16 LYS 42 HB2 0.03 -0.08 -0.07 -0.04 1.87 1.71 1gyaA16 LYS 42 HB3 0.04 0.05 -0.02 -0.04 1.79 1.81 1gyaA16 LYS 42 HG2 0.03 0.22 -0.24 -0.04 1.46 1.43 1gyaA16 LYS 42 HG3 0.04 -0.04 -0.07 -0.04 1.46 1.36 1gyaA16 LYS 42 HD2 0.04 -0.01 0.10 -0.04 1.69 1.79 1gyaA16 LYS 42 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 1gyaA16 LYS 42 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.96 1gyaA16 LYS 42 HE3 0.07 0.05 -0.08 -0.04 2.99 2.99 1gyaA16 LYS 43 H 0.02 0.23 0.07 -0.55 8.42 8.19 1gyaA16 LYS 43 HA -0.08 -0.11 0.32 -0.75 4.32 3.70 1gyaA16 LYS 43 HB2 -0.13 0.03 -0.08 -0.04 1.87 1.65 1gyaA16 LYS 43 HB3 -0.02 0.00 0.04 -0.04 1.79 1.78 1gyaA16 LYS 43 HG2 0.06 0.04 0.07 -0.04 1.46 1.59 1gyaA16 LYS 43 HG3 0.09 -0.02 0.10 -0.04 1.46 1.60 1gyaA16 LYS 43 HD2 0.16 0.02 -0.01 -0.04 1.69 1.82 1gyaA16 LYS 43 HD3 0.38 0.01 -0.06 -0.04 1.68 1.97 1gyaA16 LYS 43 HE2 0.19 0.01 -0.05 -0.04 2.99 3.10 1gyaA16 LYS 43 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.96 1gyaA16 ILE 44 H -0.22 0.24 0.40 -0.55 8.25 8.12 1gyaA16 ILE 44 HA -0.22 0.18 0.97 -0.75 4.18 4.36 1gyaA16 ILE 44 HB -0.67 0.00 0.05 -0.04 1.89 1.23 1gyaA16 ILE 44 HG12 -0.29 -0.13 -0.10 -0.04 1.49 0.92 1gyaA16 ILE 44 HG13 -0.33 0.11 0.00 -0.04 1.21 0.95 1gyaA16 ILE 44 HG23 -0.40 0.05 -0.03 -0.04 0.93 0.51 1gyaA16 ILE 44 HD13 -1.04 -0.03 -0.18 -0.04 0.88 -0.41 1gyaA16 ALA 45 H -0.31 0.16 0.27 -0.55 8.40 7.97 1gyaA16 ALA 45 HA -0.37 0.22 0.82 -0.75 4.34 4.25 1gyaA16 ALA 45 HB3 -0.07 0.04 -0.18 -0.04 1.41 1.16 1gyaA16 GLN 46 H -0.10 0.59 0.32 -0.55 8.47 8.74 1gyaA16 GLN 46 HA 0.15 0.07 0.53 -0.75 4.36 4.36 1gyaA16 GLN 46 HB2 0.00 -0.00 0.01 -0.04 2.15 2.12 1gyaA16 GLN 46 HB3 -0.05 -0.05 -0.13 -0.04 2.02 1.74 1gyaA16 GLN 46 HG2 0.13 -0.03 -0.26 -0.04 2.40 2.20 1gyaA16 GLN 46 HG3 0.13 0.09 0.12 -0.04 2.39 2.70 1gyaA16 GLN 46 HE21 0.13 -0.07 -0.11 -0.04 6.97 6.88 1gyaA16 GLN 46 HE22 0.10 0.03 -0.06 -0.04 7.69 7.73 1gyaA16 PHE 47 H 0.28 0.65 0.32 -0.55 8.34 9.04 1gyaA16 PHE 47 HA 0.08 0.04 0.98 -0.75 4.62 4.97 1gyaA16 PHE 47 HB2 0.08 -0.07 0.22 -0.04 3.15 3.33 1gyaA16 PHE 47 HB3 0.06 0.12 0.12 -0.04 3.06 3.32 1gyaA16 PHE 47 HD2 0.06 -0.02 -0.13 -0.04 7.28 7.15 1gyaA16 PHE 47 HE2 0.03 -0.01 -0.08 -0.04 7.38 7.29 1gyaA16 PHE 47 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1gyaA16 ARG 48 H 0.09 0.25 0.13 -0.55 8.46 8.37 1gyaA16 ARG 48 HA 0.10 0.07 1.02 -0.75 4.34 4.78 1gyaA16 ARG 48 HB2 0.06 0.02 -0.05 -0.04 1.90 1.89 1gyaA16 ARG 48 HB3 0.07 -0.02 0.04 -0.04 1.80 1.86 1gyaA16 ARG 48 HG2 0.03 0.05 -0.01 -0.04 1.67 1.70 1gyaA16 ARG 48 HG3 0.01 -0.02 -0.17 -0.04 1.67 1.45 1gyaA16 ARG 48 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1gyaA16 ARG 48 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1gyaA16 LYS 49 H 0.08 0.13 0.06 -0.55 8.42 8.13 1gyaA16 LYS 49 HA 0.05 0.01 0.39 -0.75 4.32 4.02 1gyaA16 LYS 49 HB2 0.02 0.09 -0.38 -0.04 1.87 1.56 1gyaA16 LYS 49 HB3 0.03 -0.11 0.15 -0.04 1.79 1.80 1gyaA16 LYS 49 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 1gyaA16 LYS 49 HG3 0.02 -0.01 0.09 -0.04 1.46 1.52 1gyaA16 LYS 49 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1gyaA16 LYS 49 HD3 0.01 0.04 -0.05 -0.04 1.68 1.63 1gyaA16 LYS 49 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1gyaA16 LYS 49 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1gyaA16 GLU 50 H 0.05 0.17 0.07 -0.55 8.60 8.34 1gyaA16 GLU 50 HA 0.08 0.18 0.67 -0.75 4.29 4.46 1gyaA16 GLU 50 HB2 0.05 0.04 0.17 -0.04 2.09 2.32 1gyaA16 GLU 50 HB3 0.07 0.02 0.05 -0.04 1.99 2.09 1gyaA16 GLU 50 HG2 0.03 0.02 -0.05 -0.04 2.34 2.30 1gyaA16 GLU 50 HG3 0.03 0.03 0.04 -0.04 2.34 2.41 1gyaA16 LYS 51 H 0.03 0.18 -0.67 -0.55 8.42 7.40 1gyaA16 LYS 51 HA 0.01 0.23 0.86 -0.75 4.32 4.66 1gyaA16 LYS 51 HB2 0.01 -0.09 -0.02 -0.04 1.87 1.73 1gyaA16 LYS 51 HB3 0.01 0.07 -0.04 -0.04 1.79 1.79 1gyaA16 LYS 51 HG2 0.00 0.02 0.13 -0.04 1.46 1.57 1gyaA16 LYS 51 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 1gyaA16 LYS 51 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 1gyaA16 LYS 51 HD3 -0.00 0.01 0.00 -0.04 1.68 1.66 1gyaA16 LYS 51 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1gyaA16 LYS 51 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1gyaA16 GLU 52 H 0.01 0.12 -0.14 -0.55 8.60 8.04 1gyaA16 GLU 52 HA -0.03 -0.03 0.47 -0.75 4.29 3.95 1gyaA16 GLU 52 HB2 -0.02 0.22 0.20 -0.04 2.09 2.45 1gyaA16 GLU 52 HB3 -0.01 -0.09 -0.31 -0.04 1.99 1.55 1gyaA16 GLU 52 HG2 -0.02 -0.03 -0.17 -0.04 2.34 2.08 1gyaA16 GLU 52 HG3 -0.05 0.06 -0.07 -0.04 2.34 2.24 1gyaA16 THR 53 H -0.08 0.12 0.15 -0.55 8.28 7.92 1gyaA16 THR 53 HA -0.07 0.20 1.02 -0.75 4.39 4.79 1gyaA16 THR 53 HB -0.73 0.04 0.21 -0.04 4.32 3.81 1gyaA16 THR 53 HG23 -0.07 -0.02 -0.08 -0.04 1.22 1.00 1gyaA16 PHE 54 H -0.09 0.48 0.29 -0.55 8.34 8.47 1gyaA16 PHE 54 HA -0.09 0.11 0.96 -0.75 4.62 4.85 1gyaA16 PHE 54 HB2 -0.04 0.03 -0.06 -0.04 3.15 3.03 1gyaA16 PHE 54 HB3 -0.04 0.01 0.23 -0.04 3.06 3.23 1gyaA16 PHE 54 HD2 -0.01 -0.02 -0.43 -0.04 7.28 6.78 1gyaA16 PHE 54 HE2 0.02 0.02 -0.09 -0.04 7.38 7.29 1gyaA16 PHE 54 HZ 0.03 0.06 -0.05 -0.04 7.32 7.32 1gyaA16 LYS 55 H 0.05 0.22 0.07 -0.55 8.42 8.20 1gyaA16 LYS 55 HA 0.20 0.23 0.58 -0.75 4.32 4.58 1gyaA16 LYS 55 HB2 0.04 -0.00 0.21 -0.04 1.87 2.07 1gyaA16 LYS 55 HB3 -0.06 0.10 -0.14 -0.04 1.79 1.65 1gyaA16 LYS 55 HG2 -0.19 -0.02 -0.15 -0.04 1.46 1.06 1gyaA16 LYS 55 HG3 -0.04 0.02 -0.08 -0.04 1.46 1.32 1gyaA16 LYS 55 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1gyaA16 LYS 55 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 1gyaA16 LYS 55 HE2 0.13 -0.00 -0.02 -0.04 2.99 3.06 1gyaA16 LYS 55 HE3 0.24 0.00 -0.06 -0.04 2.99 3.13 1gyaA16 GLU 56 H 0.11 0.19 0.09 -0.55 8.60 8.45 1gyaA16 GLU 56 HA -0.01 0.15 0.45 -0.75 4.29 4.13 1gyaA16 GLU 56 HB2 -0.13 0.01 0.15 -0.04 2.09 2.08 1gyaA16 GLU 56 HB3 -0.06 0.03 0.23 -0.04 1.99 2.15 1gyaA16 GLU 56 HG2 -0.12 -0.02 0.06 -0.04 2.34 2.22 1gyaA16 GLU 56 HG3 -0.10 0.03 0.07 -0.04 2.34 2.30 1gyaA16 LYS 57 H 0.08 0.22 -0.69 -0.55 8.42 7.47 1gyaA16 LYS 57 HA 0.01 0.05 0.53 -0.75 4.32 4.15 1gyaA16 LYS 57 HB2 0.06 0.11 -0.38 -0.04 1.87 1.62 1gyaA16 LYS 57 HB3 0.10 0.03 -0.06 -0.04 1.79 1.81 1gyaA16 LYS 57 HG2 -0.00 -0.12 -0.02 -0.04 1.46 1.28 1gyaA16 LYS 57 HG3 -0.00 -0.03 0.15 -0.04 1.46 1.54 1gyaA16 LYS 57 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1gyaA16 LYS 57 HD3 0.02 0.07 0.03 -0.04 1.68 1.76 1gyaA16 LYS 57 HE2 0.10 0.01 -0.05 -0.04 2.99 3.01 1gyaA16 LYS 57 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 1gyaA16 ASP 58 H -0.01 0.20 0.12 -0.55 8.40 8.15 1gyaA16 ASP 58 HA -0.02 0.14 0.34 -0.75 4.63 4.33 1gyaA16 ASP 58 HB2 -0.03 0.00 0.04 -0.04 2.71 2.68 1gyaA16 ASP 58 HB3 -0.03 0.02 0.02 -0.04 2.70 2.67 1gyaA16 THR 59 H -0.05 0.04 -0.29 -0.55 8.28 7.42 1gyaA16 THR 59 HA -0.16 -0.14 0.31 -0.75 4.39 3.65 1gyaA16 THR 59 HB -0.23 0.03 -0.03 -0.04 4.32 4.05 1gyaA16 THR 59 HG23 -0.42 0.09 0.10 -0.04 1.22 0.96 1gyaA16 TYR 60 H -0.01 0.14 -0.84 -0.55 8.29 7.03 1gyaA16 TYR 60 HA -0.15 0.21 0.48 -0.75 4.56 4.34 1gyaA16 TYR 60 HB2 -0.06 0.03 0.09 -0.04 3.06 3.08 1gyaA16 TYR 60 HB3 -0.18 -0.07 -0.03 -0.04 2.98 2.67 1gyaA16 TYR 60 HD2 -0.15 -0.02 -0.01 -0.04 7.15 6.93 1gyaA16 TYR 60 HE2 0.06 -0.03 -0.03 -0.04 6.85 6.81 1gyaA16 LYS 61 H -0.01 0.61 0.28 -0.55 8.42 8.75 1gyaA16 LYS 61 HA 0.02 0.15 0.99 -0.75 4.32 4.72 1gyaA16 LYS 61 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.85 1gyaA16 LYS 61 HB3 -0.02 0.12 0.17 -0.04 1.79 2.01 1gyaA16 LYS 61 HG2 -0.17 -0.03 -0.33 -0.04 1.46 0.88 1gyaA16 LYS 61 HG3 -0.14 0.03 0.05 -0.04 1.46 1.36 1gyaA16 LYS 61 HD2 -0.14 -0.06 0.00 -0.04 1.69 1.45 1gyaA16 LYS 61 HD3 -0.24 -0.06 -0.04 -0.04 1.68 1.29 1gyaA16 LYS 61 HE2 -0.81 -0.09 -0.02 -0.04 2.99 2.03 1gyaA16 LYS 61 HE3 -0.51 0.24 0.05 -0.04 2.99 2.73 1gyaA16 LEU 62 H 0.07 0.10 0.18 -0.55 8.37 8.17 1gyaA16 LEU 62 HA 0.12 0.33 0.84 -0.75 4.35 4.88 1gyaA16 LEU 62 HB2 0.26 -0.03 0.02 -0.04 1.64 1.85 1gyaA16 LEU 62 HB3 0.19 0.05 0.07 -0.04 1.64 1.92 1gyaA16 LEU 62 HG 0.34 0.07 -0.16 -0.04 1.64 1.85 1gyaA16 LEU 62 HD13 0.09 0.01 -0.32 -0.04 0.93 0.67 1gyaA16 LEU 62 HD23 0.34 -0.02 -0.24 -0.04 0.89 0.94 1gyaA16 PHE 63 H 0.29 0.32 0.19 -0.55 8.34 8.59 1gyaA16 PHE 63 HA 0.01 0.20 0.59 -0.75 4.62 4.67 1gyaA16 PHE 63 HB2 0.00 -0.14 -0.02 -0.04 3.15 2.95 1gyaA16 PHE 63 HB3 -0.00 -0.15 0.12 -0.04 3.06 2.99 1gyaA16 PHE 63 HD2 -0.04 -0.04 -0.54 -0.04 7.28 6.62 1gyaA16 PHE 63 HE2 -0.06 0.01 -0.19 -0.04 7.38 7.10 1gyaA16 PHE 63 HZ -0.04 -0.02 -0.15 -0.04 7.32 7.07 1gyaA16 LYS 64 H 0.14 0.20 0.13 -0.55 8.42 8.34 1gyaA16 LYS 64 HA -0.01 0.15 0.45 -0.75 4.32 4.16 1gyaA16 LYS 64 HB2 0.05 0.02 0.04 -0.04 1.87 1.93 1gyaA16 LYS 64 HB3 0.01 0.08 0.05 -0.04 1.79 1.88 1gyaA16 LYS 64 HG2 0.04 -0.03 0.10 -0.04 1.46 1.53 1gyaA16 LYS 64 HG3 0.01 0.06 0.03 -0.04 1.46 1.52 1gyaA16 LYS 64 HD2 -0.04 0.06 -0.03 -0.04 1.69 1.64 1gyaA16 LYS 64 HD3 -0.02 -0.11 -0.11 -0.04 1.68 1.39 1gyaA16 LYS 64 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.95 1gyaA16 LYS 64 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 1gyaA16 ASN 65 H 0.13 0.03 -0.16 -0.55 8.53 7.98 1gyaA16 ASN 65 HA 0.05 0.23 0.52 -0.75 4.76 4.81 1gyaA16 ASN 65 HB2 0.04 0.10 0.13 -0.04 2.88 3.11 1gyaA16 ASN 65 HB3 0.05 0.02 0.03 -0.04 2.79 2.85 1gyaA16 ASN 65 HD21 0.04 0.00 -0.01 -0.04 7.03 7.03 1gyaA16 ASN 65 HD22 0.05 0.00 -0.01 -0.04 7.74 7.74 1gyaA16 GLY 66 H 0.11 0.29 -0.83 -0.55 8.43 7.45 1gyaA16 GLY 66 HA2 0.17 0.04 0.23 -0.51 4.01 3.94 1gyaA16 GLY 66 HA3 0.11 0.09 0.34 -0.51 4.01 4.04 1gyaA16 THR 67 H 0.12 -0.14 -0.34 -0.55 8.28 7.37 1gyaA16 THR 67 HA 0.05 0.26 0.84 -0.75 4.39 4.78 1gyaA16 THR 67 HB -0.32 -0.18 -0.02 -0.04 4.32 3.75 1gyaA16 THR 67 HG23 -0.78 -0.01 -0.11 -0.04 1.22 0.29 1gyaA16 LEU 68 H -0.48 0.57 0.36 -0.55 8.37 8.27 1gyaA16 LEU 68 HA -0.29 0.40 0.94 -0.75 4.35 4.66 1gyaA16 LEU 68 HB2 -2.72 -0.00 -0.19 -0.04 1.64 -1.32 1gyaA16 LEU 68 HB3 -1.94 -0.09 -0.04 -0.04 1.64 -0.48 1gyaA16 LEU 68 HG -0.53 0.17 -0.11 -0.04 1.64 1.12 1gyaA16 LEU 68 HD13 -0.88 -0.02 -0.19 -0.04 0.93 -0.21 1gyaA16 LEU 68 HD23 -0.55 -0.01 -0.37 -0.04 0.89 -0.08 1gyaA16 LYS 69 H -0.10 0.64 0.27 -0.55 8.42 8.67 1gyaA16 LYS 69 HA -0.11 0.18 1.01 -0.75 4.32 4.65 1gyaA16 LYS 69 HB2 0.36 -0.04 -0.26 -0.04 1.87 1.90 1gyaA16 LYS 69 HB3 0.27 0.01 -0.01 -0.04 1.79 2.02 1gyaA16 LYS 69 HG2 0.03 0.02 -0.15 -0.04 1.46 1.32 1gyaA16 LYS 69 HG3 0.10 -0.03 -0.15 -0.04 1.46 1.35 1gyaA16 LYS 69 HD2 0.13 0.01 -0.14 -0.04 1.69 1.65 1gyaA16 LYS 69 HD3 0.05 -0.03 -0.28 -0.04 1.68 1.38 1gyaA16 LYS 69 HE2 0.06 -0.03 -0.11 -0.04 2.99 2.86 1gyaA16 LYS 69 HE3 0.08 0.01 -0.14 -0.04 2.99 2.89 1gyaA16 ILE 70 H -0.04 0.60 0.26 -0.55 8.25 8.52 1gyaA16 ILE 70 HA -0.14 0.35 0.96 -0.75 4.18 4.60 1gyaA16 ILE 70 HB 0.02 -0.09 0.11 -0.04 1.89 1.90 1gyaA16 ILE 70 HG12 0.24 0.03 -0.12 -0.04 1.49 1.59 1gyaA16 ILE 70 HG13 -0.10 -0.17 -0.52 -0.04 1.21 0.37 1gyaA16 ILE 70 HG23 -0.31 0.09 0.03 -0.04 0.93 0.70 1gyaA16 ILE 70 HD13 0.20 -0.01 -0.18 -0.04 0.88 0.85 1gyaA16 LYS 71 H -0.14 0.23 0.17 -0.55 8.42 8.13 1gyaA16 LYS 71 HA 0.00 -0.03 0.55 -0.75 4.32 4.09 1gyaA16 LYS 71 HB2 -0.05 -0.04 0.02 -0.04 1.87 1.75 1gyaA16 LYS 71 HB3 0.00 0.01 -0.07 -0.04 1.79 1.69 1gyaA16 LYS 71 HG2 0.00 -0.01 -0.15 -0.04 1.46 1.26 1gyaA16 LYS 71 HG3 -0.03 0.14 -0.24 -0.04 1.46 1.30 1gyaA16 LYS 71 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.54 1gyaA16 LYS 71 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 1gyaA16 LYS 71 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 1gyaA16 LYS 71 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1gyaA16 HIS 72 H 0.05 0.06 0.03 -0.55 8.41 8.02 1gyaA16 HIS 72 HA -0.01 -0.07 0.03 -0.75 4.63 3.82 1gyaA16 HIS 72 HB2 -0.02 -0.01 -0.14 -0.04 3.26 3.04 1gyaA16 HIS 72 HB3 -0.04 0.19 -0.26 -0.04 3.20 3.04 1gyaA16 HIS 72 HD2 -0.01 0.05 -0.04 -0.04 6.97 6.93 1gyaA16 HIS 72 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 1gyaA16 LEU 73 H -0.14 0.10 -0.07 -0.55 8.37 7.72 1gyaA16 LEU 73 HA -0.08 0.09 1.00 -0.75 4.35 4.61 1gyaA16 LEU 73 HB2 -0.00 0.10 -0.19 -0.04 1.64 1.51 1gyaA16 LEU 73 HB3 -0.02 0.09 -0.24 -0.04 1.64 1.43 1gyaA16 LEU 73 HG 0.02 0.06 -0.11 -0.04 1.64 1.57 1gyaA16 LEU 73 HD13 -0.00 -0.01 -0.70 -0.04 0.93 0.18 1gyaA16 LEU 73 HD23 0.09 0.06 -0.36 -0.04 0.89 0.63 1gyaA16 LYS 74 H -0.07 0.17 0.19 -0.55 8.42 8.16 1gyaA16 LYS 74 HA -0.03 0.28 0.86 -0.75 4.32 4.68 1gyaA16 LYS 74 HB2 -0.02 -0.03 0.21 -0.04 1.87 2.00 1gyaA16 LYS 74 HB3 -0.04 0.06 0.17 -0.04 1.79 1.94 1gyaA16 LYS 74 HG2 -0.19 -0.11 -0.06 -0.04 1.46 1.05 1gyaA16 LYS 74 HG3 -0.04 0.04 0.08 -0.04 1.46 1.49 1gyaA16 LYS 74 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 1gyaA16 LYS 74 HD3 -0.08 0.06 -0.06 -0.04 1.68 1.57 1gyaA16 LYS 74 HE2 0.04 0.02 0.00 -0.04 2.99 3.00 1gyaA16 LYS 74 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1gyaA16 THR 75 H -0.00 0.17 0.13 -0.55 8.28 8.04 1gyaA16 THR 75 HA 0.01 0.14 0.36 -0.75 4.39 4.14 1gyaA16 THR 75 HB 0.01 -0.04 0.09 -0.04 4.32 4.34 1gyaA16 THR 75 HG23 0.01 0.03 -0.04 -0.04 1.22 1.19 1gyaA16 ASP 76 H 0.01 -0.11 -0.58 -0.55 8.40 7.17 1gyaA16 ASP 76 HA 0.02 0.21 0.49 -0.75 4.63 4.60 1gyaA16 ASP 76 HB2 0.02 -0.01 0.02 -0.04 2.71 2.70 1gyaA16 ASP 76 HB3 0.03 -0.09 0.03 -0.04 2.70 2.63 1gyaA16 ASP 77 H 0.02 -0.12 -0.08 -0.55 8.40 7.66 1gyaA16 ASP 77 HA 0.09 0.16 0.60 -0.75 4.63 4.73 1gyaA16 ASP 77 HB2 -0.00 -0.34 0.20 -0.04 2.71 2.54 1gyaA16 ASP 77 HB3 0.04 0.09 0.04 -0.04 2.70 2.82 1gyaA16 GLN 78 H 0.02 0.15 -0.68 -0.55 8.47 7.41 1gyaA16 GLN 78 HA -0.01 -0.00 0.24 -0.75 4.36 3.84 1gyaA16 GLN 78 HB2 -0.01 -0.01 -0.37 -0.04 2.15 1.71 1gyaA16 GLN 78 HB3 -0.01 0.00 -0.08 -0.04 2.02 1.89 1gyaA16 GLN 78 HG2 -0.11 0.37 -0.65 -0.04 2.40 1.97 1gyaA16 GLN 78 HG3 -0.07 -0.29 -0.60 -0.04 2.39 1.39 1gyaA16 GLN 78 HE21 -0.00 -0.11 -0.06 -0.04 6.97 6.76 1gyaA16 GLN 78 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.64 1gyaA16 ASP 79 H -0.21 0.16 0.22 -0.55 8.40 8.02 1gyaA16 ASP 79 HA -0.15 0.20 0.91 -0.75 4.63 4.83 1gyaA16 ASP 79 HB2 -0.18 -0.01 -0.09 -0.04 2.71 2.38 1gyaA16 ASP 79 HB3 -0.08 -0.11 0.07 -0.04 2.70 2.53 1gyaA16 ILE 80 H -0.19 0.14 0.17 -0.55 8.25 7.82 1gyaA16 ILE 80 HA -0.26 0.03 0.93 -0.75 4.18 4.12 1gyaA16 ILE 80 HB -0.06 -0.09 0.06 -0.04 1.89 1.76 1gyaA16 ILE 80 HG12 -0.10 0.04 0.01 -0.04 1.49 1.40 1gyaA16 ILE 80 HG13 -0.12 -0.02 0.02 -0.04 1.21 1.05 1gyaA16 ILE 80 HG23 -0.02 0.04 0.11 -0.04 0.93 1.02 1gyaA16 ILE 80 HD13 -0.05 0.02 0.00 -0.04 0.88 0.81 1gyaA16 TYR 81 H 0.06 0.49 0.12 -0.55 8.29 8.41 1gyaA16 TYR 81 HA 0.09 0.15 1.01 -0.75 4.56 5.07 1gyaA16 TYR 81 HB2 0.35 -0.08 -0.12 -0.04 3.06 3.18 1gyaA16 TYR 81 HB3 0.42 0.02 -0.02 -0.04 2.98 3.36 1gyaA16 TYR 81 HD2 0.01 -0.01 -0.13 -0.04 7.15 6.98 1gyaA16 TYR 81 HE2 -0.07 0.01 -0.12 -0.04 6.85 6.64 1gyaA16 LYS 82 H 0.25 0.43 0.27 -0.55 8.42 8.81 1gyaA16 LYS 82 HA 0.18 0.10 0.66 -0.75 4.32 4.50 1gyaA16 LYS 82 HB2 0.07 0.07 -0.01 -0.04 1.87 1.95 1gyaA16 LYS 82 HB3 0.02 -0.06 0.02 -0.04 1.79 1.74 1gyaA16 LYS 82 HG2 -0.08 0.12 -0.24 -0.04 1.46 1.22 1gyaA16 LYS 82 HG3 -0.01 -0.04 -0.15 -0.04 1.46 1.22 1gyaA16 LYS 82 HD2 -0.05 -0.03 -0.21 -0.04 1.69 1.36 1gyaA16 LYS 82 HD3 -0.03 0.01 -0.13 -0.04 1.68 1.48 1gyaA16 LYS 82 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 1gyaA16 LYS 82 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.81 1gyaA16 VAL 83 H -0.27 0.74 0.33 -0.55 8.24 8.49 1gyaA16 VAL 83 HA -1.08 0.21 1.00 -0.75 4.13 3.50 1gyaA16 VAL 83 HB -3.96 -0.06 0.01 -0.04 2.12 -1.94 1gyaA16 VAL 83 HG13 -0.14 0.03 0.06 -0.04 0.97 0.87 1gyaA16 VAL 83 HG23 -1.06 0.05 -0.06 -0.04 0.95 -0.15 1gyaA16 SER 84 H -0.46 0.44 0.23 -0.55 8.46 8.12 1gyaA16 SER 84 HA -0.37 0.23 1.04 -0.75 4.49 4.64 1gyaA16 SER 84 HB2 -0.45 -0.01 -0.02 -0.04 3.95 3.43 1gyaA16 SER 84 HB3 -0.17 0.00 -0.03 -0.04 3.93 3.69 1gyaA16 ILE 85 H -0.45 0.56 0.24 -0.55 8.25 8.05 1gyaA16 ILE 85 HA -0.36 0.05 1.03 -0.75 4.18 4.13 1gyaA16 ILE 85 HB -0.14 0.01 0.14 -0.04 1.89 1.86 1gyaA16 ILE 85 HG12 -0.14 0.04 -0.02 -0.04 1.49 1.32 1gyaA16 ILE 85 HG13 -0.36 -0.07 -0.43 -0.04 1.21 0.31 1gyaA16 ILE 85 HG23 -0.03 -0.00 0.18 -0.04 0.93 1.04 1gyaA16 ILE 85 HD13 -0.22 0.05 -0.13 -0.04 0.88 0.54 1gyaA16 TYR 86 H -0.00 0.30 0.03 -0.55 8.29 8.07 1gyaA16 TYR 86 HA -0.02 0.08 0.78 -0.75 4.56 4.66 1gyaA16 TYR 86 HB2 0.00 0.04 -0.11 -0.04 3.06 2.96 1gyaA16 TYR 86 HB3 -0.01 -0.03 -0.49 -0.04 2.98 2.41 1gyaA16 TYR 86 HD2 -0.01 -0.05 -0.35 -0.04 7.15 6.70 1gyaA16 TYR 86 HE2 -0.02 0.03 -0.14 -0.04 6.85 6.67 1gyaA16 ASP 87 H 0.12 0.37 0.27 -0.55 8.40 8.62 1gyaA16 ASP 87 HA 0.04 0.01 0.94 -0.75 4.63 4.87 1gyaA16 ASP 87 HB2 0.02 0.01 0.28 -0.04 2.71 2.98 1gyaA16 ASP 87 HB3 0.02 0.10 0.14 -0.04 2.70 2.92 1gyaA16 THR 88 H 0.03 0.40 0.31 -0.55 8.28 8.47 1gyaA16 THR 88 HA 0.03 0.09 0.53 -0.75 4.39 4.28 1gyaA16 THR 88 HB 0.02 0.04 0.13 -0.04 4.32 4.47 1gyaA16 THR 88 HG23 0.01 0.03 0.15 -0.04 1.22 1.37 1gyaA16 LYS 89 H 0.02 -0.01 -0.34 -0.55 8.42 7.53 1gyaA16 LYS 89 HA -0.00 0.23 0.45 -0.75 4.32 4.24 1gyaA16 LYS 89 HB2 0.01 -0.08 0.04 -0.04 1.87 1.80 1gyaA16 LYS 89 HB3 -0.00 0.08 0.09 -0.04 1.79 1.92 1gyaA16 LYS 89 HG2 0.00 0.07 -0.00 -0.04 1.46 1.49 1gyaA16 LYS 89 HG3 0.01 -0.06 -0.09 -0.04 1.46 1.28 1gyaA16 LYS 89 HD2 0.00 -0.05 0.02 -0.04 1.69 1.63 1gyaA16 LYS 89 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1gyaA16 LYS 89 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1gyaA16 LYS 89 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.98 1gyaA16 GLY 90 H 0.01 0.32 -0.54 -0.55 8.43 7.68 1gyaA16 GLY 90 HA2 -0.15 0.04 0.22 -0.51 4.01 3.61 1gyaA16 GLY 90 HA3 -0.11 0.17 0.59 -0.51 4.01 4.14 1gyaA16 LYS 91 H 0.04 -0.08 -0.25 -0.55 8.42 7.57 1gyaA16 LYS 91 HA 0.04 0.20 0.63 -0.75 4.32 4.44 1gyaA16 LYS 91 HB2 0.03 -0.14 0.03 -0.04 1.87 1.75 1gyaA16 LYS 91 HB3 0.04 0.05 -0.14 -0.04 1.79 1.70 1gyaA16 LYS 91 HG2 0.01 0.08 -0.14 -0.04 1.46 1.36 1gyaA16 LYS 91 HG3 0.01 -0.00 -0.06 -0.04 1.46 1.37 1gyaA16 LYS 91 HD2 0.01 0.03 -0.08 -0.04 1.69 1.62 1gyaA16 LYS 91 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1gyaA16 LYS 91 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1gyaA16 LYS 91 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1gyaA16 ASN 92 H 0.16 0.24 0.10 -0.55 8.53 8.49 1gyaA16 ASN 92 HA 0.21 0.00 0.41 -0.75 4.76 4.63 1gyaA16 ASN 92 HB2 0.04 0.03 -0.04 -0.04 2.88 2.87 1gyaA16 ASN 92 HB3 0.31 0.04 0.05 -0.04 2.79 3.14 1gyaA16 ASN 92 HD21 0.01 -0.00 -0.11 -0.04 7.03 6.89 1gyaA16 ASN 92 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 1gyaA16 VAL 93 H -0.00 0.25 0.38 -0.55 8.24 8.32 1gyaA16 VAL 93 HA -0.02 0.14 0.68 -0.75 4.13 4.18 1gyaA16 VAL 93 HB -0.04 -0.01 0.11 -0.04 2.12 2.13 1gyaA16 VAL 93 HG13 0.02 0.01 0.09 -0.04 0.97 1.05 1gyaA16 VAL 93 HG23 -0.04 0.06 -0.03 -0.04 0.95 0.90 1gyaA16 LEU 94 H -0.09 0.14 0.12 -0.55 8.37 7.99 1gyaA16 LEU 94 HA -0.01 0.06 0.42 -0.75 4.35 4.06 1gyaA16 LEU 94 HB2 0.06 0.11 0.14 -0.04 1.64 1.92 1gyaA16 LEU 94 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.56 1gyaA16 LEU 94 HG -0.01 0.03 -0.24 -0.04 1.64 1.37 1gyaA16 LEU 94 HD13 0.18 -0.03 0.08 -0.04 0.93 1.12 1gyaA16 LEU 94 HD23 0.04 0.13 0.01 -0.04 0.89 1.03 1gyaA16 GLU 95 H -0.03 0.24 0.22 -0.55 8.60 8.48 1gyaA16 GLU 95 HA -0.15 0.34 1.00 -0.75 4.29 4.72 1gyaA16 GLU 95 HB2 -0.08 -0.02 0.05 -0.04 2.09 2.00 1gyaA16 GLU 95 HB3 -0.09 -0.01 -0.06 -0.04 1.99 1.78 1gyaA16 GLU 95 HG2 -0.03 -0.00 0.04 -0.04 2.34 2.31 1gyaA16 GLU 95 HG3 -0.03 0.01 -0.08 -0.04 2.34 2.20 1gyaA16 LYS 96 H -0.11 0.43 0.28 -0.55 8.42 8.47 1gyaA16 LYS 96 HA -0.07 0.04 0.53 -0.75 4.32 4.08 1gyaA16 LYS 96 HB2 -0.03 0.17 0.01 -0.04 1.87 1.98 1gyaA16 LYS 96 HB3 0.09 -0.04 0.01 -0.04 1.79 1.80 1gyaA16 LYS 96 HG2 -0.38 0.02 -0.00 -0.04 1.46 1.06 1gyaA16 LYS 96 HG3 -0.27 0.01 0.16 -0.04 1.46 1.31 1gyaA16 LYS 96 HD2 -0.08 -0.02 0.12 -0.04 1.69 1.66 1gyaA16 LYS 96 HD3 -0.16 -0.01 0.06 -0.04 1.68 1.52 1gyaA16 LYS 96 HE2 -0.12 -0.04 0.05 -0.04 2.99 2.85 1gyaA16 LYS 96 HE3 -0.16 0.13 0.13 -0.04 2.99 3.05 1gyaA16 ILE 97 H -0.12 0.28 0.25 -0.55 8.25 8.11 1gyaA16 ILE 97 HA 0.11 0.06 0.84 -0.75 4.18 4.44 1gyaA16 ILE 97 HB -0.07 0.01 -0.08 -0.04 1.89 1.71 1gyaA16 ILE 97 HG12 -0.01 -0.00 -0.05 -0.04 1.49 1.39 1gyaA16 ILE 97 HG13 -0.04 0.01 0.01 -0.04 1.21 1.15 1gyaA16 ILE 97 HG23 0.02 0.04 0.09 -0.04 0.93 1.04 1gyaA16 ILE 97 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 1gyaA16 PHE 98 H 0.24 0.69 0.50 -0.55 8.34 9.22 1gyaA16 PHE 98 HA 0.05 0.00 0.89 -0.75 4.62 4.82 1gyaA16 PHE 98 HB2 0.44 -0.08 -0.17 -0.04 3.15 3.30 1gyaA16 PHE 98 HB3 0.30 -0.02 0.06 -0.04 3.06 3.35 1gyaA16 PHE 98 HD2 0.09 -0.05 -0.15 -0.04 7.28 7.13 1gyaA16 PHE 98 HE2 -0.02 -0.07 -0.06 -0.04 7.38 7.19 1gyaA16 PHE 98 HZ 0.12 0.09 -0.37 -0.04 7.32 7.12 1gyaA16 ASP 99 H 0.18 0.30 0.12 -0.55 8.40 8.44 1gyaA16 ASP 99 HA -0.11 -0.04 0.87 -0.75 4.63 4.60 1gyaA16 ASP 99 HB2 -0.09 -0.12 -0.39 -0.04 2.71 2.08 1gyaA16 ASP 99 HB3 -0.19 0.02 -0.05 -0.04 2.70 2.45 1gyaA16 LEU 100 H -0.32 0.42 0.28 -0.55 8.37 8.20 1gyaA16 LEU 100 HA -0.12 0.05 0.69 -0.75 4.35 4.21 1gyaA16 LEU 100 HB2 -0.35 0.12 0.23 -0.04 1.64 1.60 1gyaA16 LEU 100 HB3 -0.19 -0.28 0.12 -0.04 1.64 1.25 1gyaA16 LEU 100 HG 0.10 0.04 -0.05 -0.04 1.64 1.69 1gyaA16 LEU 100 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1gyaA16 LEU 100 HD23 0.15 -0.01 -0.09 -0.04 0.89 0.89 1gyaA16 LYS 101 H -0.23 0.25 0.18 -0.55 8.42 8.07 1gyaA16 LYS 101 HA -0.20 0.17 0.80 -0.75 4.32 4.33 1gyaA16 LYS 101 HB2 -1.25 0.17 0.15 -0.04 1.87 0.90 1gyaA16 LYS 101 HB3 -0.70 -0.04 0.10 -0.04 1.79 1.10 1gyaA16 LYS 101 HG2 -0.39 0.08 -0.28 -0.04 1.46 0.83 1gyaA16 LYS 101 HG3 -0.76 0.07 -0.16 -0.04 1.46 0.57 1gyaA16 LYS 101 HD2 -0.88 -0.04 -0.07 -0.04 1.69 0.66 1gyaA16 LYS 101 HD3 -0.49 0.00 -0.01 -0.04 1.68 1.14 1gyaA16 LYS 101 HE2 -0.18 0.04 -0.07 -0.04 2.99 2.74 1gyaA16 LYS 101 HE3 -0.22 -0.04 -0.09 -0.04 2.99 2.60 1gyaA16 ILE 102 H 0.03 0.22 0.16 -0.55 8.25 8.11 1gyaA16 ILE 102 HA 0.17 0.26 0.73 -0.75 4.18 4.58 1gyaA16 ILE 102 HB 0.07 -0.00 -0.02 -0.04 1.89 1.90 1gyaA16 ILE 102 HG12 0.01 -0.00 -0.61 -0.04 1.49 0.85 1gyaA16 ILE 102 HG13 0.02 -0.11 -0.33 -0.04 1.21 0.74 1gyaA16 ILE 102 HG23 0.06 -0.01 -0.07 -0.04 0.93 0.86 1gyaA16 ILE 102 HD13 0.02 0.03 -0.42 -0.04 0.88 0.47 1gyaA16 GLN 103 H 0.16 0.41 0.31 -0.55 8.47 8.80 1gyaA16 GLN 103 HA 0.14 0.18 0.96 -0.75 4.36 4.89 1gyaA16 GLN 103 HB2 -0.07 0.05 -0.12 -0.04 2.15 1.97 1gyaA16 GLN 103 HB3 0.18 0.10 0.02 -0.04 2.02 2.28 1gyaA16 GLN 103 HG2 -0.07 -0.19 -0.33 -0.04 2.40 1.77 1gyaA16 GLN 103 HG3 -0.26 0.01 -0.02 -0.04 2.39 2.07 1gyaA16 GLN 103 HE21 -0.58 -0.01 -0.06 -0.04 6.97 6.29 1gyaA16 GLN 103 HE22 -0.25 0.02 -0.06 -0.04 7.69 7.36 1gyaA16 GLU 104 H -0.03 0.21 0.05 -0.55 8.60 8.28 1gyaA16 GLU 104 HA -0.01 0.15 0.72 -0.75 4.29 4.40 1gyaA16 GLU 104 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 1gyaA16 GLU 104 HB3 -0.00 0.02 0.20 -0.04 1.99 2.17 1gyaA16 GLU 104 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.29 1gyaA16 GLU 104 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1gyaA16 ARG 105 H -0.06 0.19 -0.12 -0.55 8.46 7.91 1gyaA16 ARG 105 HA -0.05 0.23 0.48 -0.75 4.34 4.25 1gyaA16 ARG 105 HB2 -0.14 -0.02 -0.00 -0.04 1.90 1.69 1gyaA16 ARG 105 HB3 -0.09 0.04 0.06 -0.04 1.80 1.77 1gyaA16 ARG 105 HG2 -0.06 0.06 0.00 -0.04 1.67 1.63 1gyaA16 ARG 105 HG3 -0.07 -0.00 -0.59 -0.04 1.67 0.97 1gyaA16 ARG 105 HD2 -0.10 0.00 -0.06 -0.04 3.22 3.02 1gyaA16 ARG 105 HD3 -0.18 -0.02 -0.05 -0.04 3.22 2.93