============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 14 0.900 -1.078 -18.925 0.894 -99.200 -91.000 PHE 37 1.000 1.088 15.812 3.642 -99.200 -91.000 TYR 46 0.840 6.121 13.055 1.554 -99.200 -91.000 PHE 58 1.000 11.594 -3.267 2.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugoA18 GLY 1 HA2 0.00 -0.06 0.21 -0.51 4.01 3.65 1ugoA18 GLY 1 HA3 0.00 -0.05 0.14 -0.51 4.01 3.60 1ugoA18 SER 2 H 0.00 0.24 0.17 -0.55 8.46 8.33 1ugoA18 SER 2 HA 0.00 0.06 0.38 -0.75 4.49 4.17 1ugoA18 SER 2 HB2 0.00 0.16 -0.43 -0.04 3.95 3.64 1ugoA18 SER 2 HB3 0.00 -0.06 -0.12 -0.04 3.93 3.71 1ugoA18 SER 3 H 0.00 0.34 0.22 -0.55 8.46 8.47 1ugoA18 SER 3 HA 0.00 0.09 0.42 -0.75 4.49 4.25 1ugoA18 SER 3 HB2 0.00 0.03 -0.41 -0.04 3.95 3.53 1ugoA18 SER 3 HB3 0.00 -0.02 -0.10 -0.04 3.93 3.77 1ugoA18 GLY 4 H 0.00 0.35 0.23 -0.55 8.43 8.47 1ugoA18 GLY 4 HA2 0.00 0.04 0.39 -0.51 4.01 3.93 1ugoA18 GLY 4 HA3 0.00 0.08 0.36 -0.51 4.01 3.94 1ugoA18 SER 5 H 0.00 0.01 0.12 -0.55 8.46 8.04 1ugoA18 SER 5 HA 0.00 0.22 0.88 -0.75 4.49 4.84 1ugoA18 SER 5 HB2 0.00 -0.05 -0.14 -0.04 3.95 3.71 1ugoA18 SER 5 HB3 0.00 -0.03 0.01 -0.04 3.93 3.87 1ugoA18 SER 6 H 0.00 0.01 0.12 -0.55 8.46 8.05 1ugoA18 SER 6 HA 0.00 -0.07 0.43 -0.75 4.49 4.10 1ugoA18 SER 6 HB2 0.00 -0.04 -0.37 -0.04 3.95 3.50 1ugoA18 SER 6 HB3 0.00 0.08 0.12 -0.04 3.93 4.09 1ugoA18 GLY 7 H 0.00 0.03 0.03 -0.55 8.43 7.94 1ugoA18 GLY 7 HA2 0.00 -0.07 0.35 -0.51 4.01 3.79 1ugoA18 GLY 7 HA3 0.00 0.29 0.77 -0.51 4.01 4.56 1ugoA18 MET 8 H 0.00 0.07 0.14 -0.55 8.47 8.14 1ugoA18 MET 8 HA 0.00 0.26 1.02 -0.75 4.52 5.05 1ugoA18 MET 8 HB2 0.00 -0.06 0.09 -0.04 2.15 2.14 1ugoA18 MET 8 HB3 0.00 0.04 0.03 -0.04 2.03 2.06 1ugoA18 MET 8 HG2 -0.00 0.01 0.01 -0.04 2.63 2.61 1ugoA18 MET 8 HG3 -0.00 0.08 0.07 -0.04 2.56 2.67 1ugoA18 MET 8 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.05 1ugoA18 ASP 9 H 0.00 0.17 0.24 -0.55 8.40 8.27 1ugoA18 ASP 9 HA 0.00 0.20 0.67 -0.75 4.63 4.74 1ugoA18 ASP 9 HB2 0.00 0.07 0.09 -0.04 2.71 2.84 1ugoA18 ASP 9 HB3 0.00 0.09 -0.05 -0.04 2.70 2.70 1ugoA18 MET 10 H 0.00 0.24 0.18 -0.55 8.47 8.35 1ugoA18 MET 10 HA 0.01 0.16 0.97 -0.75 4.52 4.91 1ugoA18 MET 10 HB2 0.00 0.00 0.04 -0.04 2.15 2.16 1ugoA18 MET 10 HB3 0.00 0.02 -0.06 -0.04 2.03 1.95 1ugoA18 MET 10 HG2 0.00 0.01 -0.01 -0.04 2.63 2.59 1ugoA18 MET 10 HG3 0.00 0.02 0.05 -0.04 2.56 2.59 1ugoA18 MET 10 HE3 0.00 0.03 -0.26 -0.04 2.10 1.84 1ugoA18 GLY 11 H 0.01 0.06 -0.01 -0.55 8.43 7.95 1ugoA18 GLY 11 HA2 0.01 -0.06 0.38 -0.51 4.01 3.82 1ugoA18 GLY 11 HA3 0.01 0.22 0.78 -0.51 4.01 4.52 1ugoA18 ASN 12 H 0.01 0.08 0.09 -0.55 8.53 8.17 1ugoA18 ASN 12 HA 0.02 -0.01 0.37 -0.75 4.76 4.39 1ugoA18 ASN 12 HB2 0.03 0.20 -0.20 -0.04 2.88 2.87 1ugoA18 ASN 12 HB3 0.05 -0.03 0.04 -0.04 2.79 2.80 1ugoA18 ASN 12 HD21 0.02 0.04 -0.13 -0.04 7.03 6.92 1ugoA18 ASN 12 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1ugoA18 GLN 13 H 0.01 0.12 0.01 -0.55 8.47 8.08 1ugoA18 GLN 13 HA 0.04 0.20 0.72 -0.75 4.36 4.56 1ugoA18 GLN 13 HB2 0.01 -0.02 0.02 -0.04 2.15 2.12 1ugoA18 GLN 13 HB3 0.01 -0.01 0.17 -0.04 2.02 2.15 1ugoA18 GLN 13 HG2 0.01 -0.00 -0.05 -0.04 2.40 2.33 1ugoA18 GLN 13 HG3 0.03 0.02 -0.04 -0.04 2.39 2.35 1ugoA18 GLN 13 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1ugoA18 GLN 13 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 1ugoA18 HIS 14 H 0.13 0.32 0.05 -0.55 8.41 8.37 1ugoA18 HIS 14 HA -0.00 0.13 0.32 -0.75 4.63 4.32 1ugoA18 HIS 14 HB2 -0.00 0.14 0.12 -0.04 3.26 3.48 1ugoA18 HIS 14 HB3 -0.00 -0.12 0.03 -0.04 3.20 3.06 1ugoA18 HIS 14 HD2 -0.00 0.04 0.01 -0.04 6.97 6.98 1ugoA18 HIS 14 HE1 -0.00 0.07 -0.04 -0.04 7.75 7.73 1ugoA18 PRO 15 HA -0.04 0.16 0.61 -0.51 4.44 4.66 1ugoA18 PRO 15 HB2 -0.08 0.06 0.03 -0.04 2.28 2.25 1ugoA18 PRO 15 HB3 -0.09 0.09 0.14 -0.04 2.02 2.12 1ugoA18 PRO 15 HG2 -0.29 0.06 0.08 -0.04 2.03 1.84 1ugoA18 PRO 15 HG3 -0.21 0.09 0.09 -0.04 2.03 1.96 1ugoA18 PRO 15 HD2 -1.64 0.07 0.23 -0.04 3.68 2.30 1ugoA18 PRO 15 HD3 -0.44 0.18 0.21 -0.04 3.65 3.56 1ugoA18 SER 16 H 0.20 0.16 -0.10 -0.55 8.46 8.17 1ugoA18 SER 16 HA 0.07 0.16 0.57 -0.75 4.49 4.54 1ugoA18 SER 16 HB2 0.19 -0.02 0.04 -0.04 3.95 4.12 1ugoA18 SER 16 HB3 0.43 -0.06 0.02 -0.04 3.93 4.27 1ugoA18 ILE 17 H 0.14 0.09 -0.66 -0.55 8.25 7.27 1ugoA18 ILE 17 HA 0.04 0.23 0.89 -0.75 4.18 4.58 1ugoA18 ILE 17 HB 0.09 0.07 0.03 -0.04 1.89 2.03 1ugoA18 ILE 17 HG12 0.05 -0.13 -0.29 -0.04 1.49 1.08 1ugoA18 ILE 17 HG13 0.01 0.01 -0.05 -0.04 1.21 1.14 1ugoA18 ILE 17 HG23 0.02 0.01 -0.02 -0.04 0.93 0.89 1ugoA18 ILE 17 HD13 -0.02 0.03 0.02 -0.04 0.88 0.87 1ugoA18 SER 18 H 0.04 0.36 -0.00 -0.55 8.46 8.32 1ugoA18 SER 18 HA 0.02 0.06 0.43 -0.75 4.49 4.25 1ugoA18 SER 18 HB2 0.01 0.07 0.06 -0.04 3.95 4.06 1ugoA18 SER 18 HB3 0.01 0.02 0.13 -0.04 3.93 4.04 1ugoA18 ARG 19 H 0.02 0.26 -0.32 -0.55 8.46 7.87 1ugoA18 ARG 19 HA 0.01 0.09 0.36 -0.75 4.34 4.05 1ugoA18 ARG 19 HB2 0.01 0.17 0.15 -0.04 1.90 2.20 1ugoA18 ARG 19 HB3 0.02 -0.01 0.04 -0.04 1.80 1.81 1ugoA18 ARG 19 HG2 0.02 0.04 -0.03 -0.04 1.67 1.66 1ugoA18 ARG 19 HG3 0.01 -0.05 -0.23 -0.04 1.67 1.37 1ugoA18 ARG 19 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 1ugoA18 ARG 19 HD3 0.01 0.01 0.03 -0.04 3.22 3.22 1ugoA18 LEU 20 H 0.02 0.23 -0.27 -0.55 8.37 7.80 1ugoA18 LEU 20 HA 0.01 0.06 0.37 -0.75 4.35 4.04 1ugoA18 LEU 20 HB2 0.01 0.12 0.10 -0.04 1.64 1.83 1ugoA18 LEU 20 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 1ugoA18 LEU 20 HG 0.01 -0.01 0.04 -0.04 1.64 1.64 1ugoA18 LEU 20 HD13 0.02 0.07 0.04 -0.04 0.93 1.02 1ugoA18 LEU 20 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 1ugoA18 GLN 21 H 0.01 0.39 -0.41 -0.55 8.47 7.91 1ugoA18 GLN 21 HA 0.01 -0.03 0.34 -0.75 4.36 3.92 1ugoA18 GLN 21 HB2 0.01 0.25 0.15 -0.04 2.15 2.52 1ugoA18 GLN 21 HB3 0.01 -0.03 0.05 -0.04 2.02 2.00 1ugoA18 GLN 21 HG2 0.01 -0.07 0.06 -0.04 2.40 2.36 1ugoA18 GLN 21 HG3 0.01 0.22 0.08 -0.04 2.39 2.67 1ugoA18 GLN 21 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 1ugoA18 GLN 21 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 1ugoA18 GLU 22 H 0.01 0.56 -0.64 -0.55 8.60 7.98 1ugoA18 GLU 22 HA 0.00 0.09 0.75 -0.75 4.29 4.38 1ugoA18 GLU 22 HB2 0.01 0.14 0.19 -0.04 2.09 2.38 1ugoA18 GLU 22 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.92 1ugoA18 GLU 22 HG2 0.00 -0.02 0.07 -0.04 2.34 2.36 1ugoA18 GLU 22 HG3 0.00 -0.00 0.00 -0.04 2.34 2.30 1ugoA18 ILE 23 H 0.01 0.33 0.07 -0.55 8.25 8.10 1ugoA18 ILE 23 HA 0.00 0.10 0.66 -0.75 4.18 4.19 1ugoA18 ILE 23 HB 0.01 -0.02 0.19 -0.04 1.89 2.03 1ugoA18 ILE 23 HG12 0.02 0.02 0.04 -0.04 1.49 1.53 1ugoA18 ILE 23 HG13 0.01 -0.01 -0.09 -0.04 1.21 1.09 1ugoA18 ILE 23 HG23 0.01 0.01 -0.01 -0.04 0.93 0.90 1ugoA18 ILE 23 HD13 0.02 -0.01 -0.22 -0.04 0.88 0.63 1ugoA18 GLN 24 H 0.00 0.88 0.07 -0.55 8.47 8.87 1ugoA18 GLN 24 HA -0.00 0.06 0.45 -0.75 4.36 4.12 1ugoA18 GLN 24 HB2 0.00 0.06 0.08 -0.04 2.15 2.25 1ugoA18 GLN 24 HB3 -0.00 -0.01 -0.06 -0.04 2.02 1.92 1ugoA18 GLN 24 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.32 1ugoA18 GLN 24 HG3 0.00 -0.03 -0.11 -0.04 2.39 2.21 1ugoA18 GLN 24 HE21 -0.00 -0.03 0.02 -0.04 6.97 6.92 1ugoA18 GLN 24 HE22 -0.00 0.05 -0.04 -0.04 7.69 7.66 1ugoA18 ARG 25 H 0.00 0.36 -0.20 -0.55 8.46 8.08 1ugoA18 ARG 25 HA -0.00 0.03 0.32 -0.75 4.34 3.93 1ugoA18 ARG 25 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.93 1ugoA18 ARG 25 HB3 -0.00 0.06 0.15 -0.04 1.80 1.98 1ugoA18 ARG 25 HG2 0.00 -0.02 0.05 -0.04 1.67 1.66 1ugoA18 ARG 25 HG3 -0.00 0.04 -0.21 -0.04 1.67 1.45 1ugoA18 ARG 25 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.16 1ugoA18 ARG 25 HD3 0.00 -0.02 0.10 -0.04 3.22 3.26 1ugoA18 GLU 26 H -0.00 0.16 -0.95 -0.55 8.60 7.26 1ugoA18 GLU 26 HA -0.01 0.10 0.49 -0.75 4.29 4.11 1ugoA18 GLU 26 HB2 -0.00 0.22 0.21 -0.04 2.09 2.47 1ugoA18 GLU 26 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 1ugoA18 GLU 26 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.26 1ugoA18 GLU 26 HG3 -0.00 0.09 0.11 -0.04 2.34 2.49 1ugoA18 VAL 27 H -0.01 0.53 0.11 -0.55 8.24 8.33 1ugoA18 VAL 27 HA -0.02 0.02 0.35 -0.75 4.13 3.72 1ugoA18 VAL 27 HB -0.02 -0.04 0.10 -0.04 2.12 2.13 1ugoA18 VAL 27 HG13 -0.01 0.04 0.09 -0.04 0.97 1.05 1ugoA18 VAL 27 HG23 -0.01 0.03 0.03 -0.04 0.95 0.96 1ugoA18 LYS 28 H -0.01 0.46 -0.56 -0.55 8.42 7.76 1ugoA18 LYS 28 HA -0.01 0.07 0.60 -0.75 4.32 4.23 1ugoA18 LYS 28 HB2 -0.00 0.16 0.05 -0.04 1.87 2.04 1ugoA18 LYS 28 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.72 1ugoA18 LYS 28 HG2 -0.00 -0.02 -0.05 -0.04 1.46 1.35 1ugoA18 LYS 28 HG3 -0.00 -0.06 -0.06 -0.04 1.46 1.30 1ugoA18 LYS 28 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1ugoA18 LYS 28 HD3 -0.00 -0.01 0.09 -0.04 1.68 1.71 1ugoA18 LYS 28 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1ugoA18 LYS 28 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1ugoA18 ALA 29 H -0.01 0.48 -0.14 -0.55 8.40 8.19 1ugoA18 ALA 29 HA -0.01 0.02 0.48 -0.75 4.34 4.08 1ugoA18 ALA 29 HB3 -0.01 -0.00 0.22 -0.04 1.41 1.59 1ugoA18 ILE 30 H -0.02 0.15 -0.94 -0.55 8.25 6.89 1ugoA18 ILE 30 HA -0.02 0.17 0.85 -0.75 4.18 4.42 1ugoA18 ILE 30 HB -0.06 -0.11 0.13 -0.04 1.89 1.81 1ugoA18 ILE 30 HG12 -0.04 -0.08 -0.16 -0.04 1.49 1.18 1ugoA18 ILE 30 HG13 -0.03 0.13 0.03 -0.04 1.21 1.30 1ugoA18 ILE 30 HG23 -0.03 -0.01 -0.24 -0.04 0.93 0.61 1ugoA18 ILE 30 HD13 -0.06 -0.03 -0.01 -0.04 0.88 0.74 1ugoA18 GLU 31 H -0.01 0.45 -0.26 -0.55 8.60 8.23 1ugoA18 GLU 31 HA -0.02 0.02 0.57 -0.75 4.29 4.11 1ugoA18 GLU 31 HB2 -0.01 0.03 0.26 -0.04 2.09 2.33 1ugoA18 GLU 31 HB3 -0.00 0.25 0.28 -0.04 1.99 2.47 1ugoA18 GLU 31 HG2 0.00 -0.03 -0.28 -0.04 2.34 1.99 1ugoA18 GLU 31 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.32 1ugoA18 PRO 32 HA 0.01 0.09 0.45 -0.51 4.44 4.49 1ugoA18 PRO 32 HB2 0.01 0.05 0.02 -0.04 2.28 2.31 1ugoA18 PRO 32 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 1ugoA18 PRO 32 HG2 0.00 0.09 -0.07 -0.04 2.03 2.01 1ugoA18 PRO 32 HG3 0.00 0.04 0.03 -0.04 2.03 2.07 1ugoA18 PRO 32 HD2 -0.01 -0.01 -0.42 -0.04 3.68 3.20 1ugoA18 PRO 32 HD3 -0.00 0.36 0.20 -0.04 3.65 4.16 1ugoA18 GLN 33 H -0.00 0.17 -1.06 -0.55 8.47 7.04 1ugoA18 GLN 33 HA 0.03 0.21 0.57 -0.75 4.36 4.42 1ugoA18 GLN 33 HB2 -0.03 0.22 0.13 -0.04 2.15 2.42 1ugoA18 GLN 33 HB3 -0.04 -0.06 -0.07 -0.04 2.02 1.81 1ugoA18 GLN 33 HG2 0.01 0.04 -0.07 -0.04 2.40 2.34 1ugoA18 GLN 33 HG3 -0.01 0.08 -0.04 -0.04 2.39 2.38 1ugoA18 GLN 33 HE21 -0.05 0.02 0.06 -0.04 6.97 6.97 1ugoA18 GLN 33 HE22 -0.04 -0.06 -0.02 -0.04 7.69 7.53 1ugoA18 VAL 34 H -0.03 0.41 0.06 -0.55 8.24 8.14 1ugoA18 VAL 34 HA -0.01 0.02 0.35 -0.75 4.13 3.74 1ugoA18 VAL 34 HB -0.14 -0.07 0.04 -0.04 2.12 1.91 1ugoA18 VAL 34 HG13 -0.03 0.07 0.14 -0.04 0.97 1.11 1ugoA18 VAL 34 HG23 -0.00 0.00 -0.25 -0.04 0.95 0.66 1ugoA18 VAL 35 H 0.03 0.35 -0.23 -0.55 8.24 7.84 1ugoA18 VAL 35 HA 0.05 0.04 0.39 -0.75 4.13 3.86 1ugoA18 VAL 35 HB 0.03 -0.04 0.08 -0.04 2.12 2.14 1ugoA18 VAL 35 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 1ugoA18 VAL 35 HG23 0.02 -0.05 0.05 -0.04 0.95 0.93 1ugoA18 GLY 36 H 0.06 0.13 -0.59 -0.55 8.43 7.48 1ugoA18 GLY 36 HA2 0.04 0.14 0.68 -0.51 4.01 4.36 1ugoA18 GLY 36 HA3 0.04 -0.02 0.32 -0.51 4.01 3.84 1ugoA18 PHE 37 H 0.19 0.25 -0.78 -0.55 8.34 7.44 1ugoA18 PHE 37 HA 0.01 -0.01 0.60 -0.75 4.62 4.47 1ugoA18 PHE 37 HB2 -0.00 -0.04 0.02 -0.04 3.15 3.09 1ugoA18 PHE 37 HB3 0.01 0.28 0.06 -0.04 3.06 3.37 1ugoA18 PHE 37 HD2 0.04 0.09 -0.08 -0.04 7.28 7.30 1ugoA18 PHE 37 HE2 0.18 0.00 -0.06 -0.04 7.38 7.46 1ugoA18 PHE 37 HZ 0.18 -0.14 0.10 -0.04 7.32 7.42 1ugoA18 SER 38 H -0.28 0.05 0.05 -0.55 8.46 7.73 1ugoA18 SER 38 HA -0.50 0.37 0.80 -0.75 4.49 4.41 1ugoA18 SER 38 HB2 -0.10 -0.01 -0.07 -0.04 3.95 3.72 1ugoA18 SER 38 HB3 -0.14 -0.10 0.12 -0.04 3.93 3.77 1ugoA18 GLY 39 H -0.76 0.63 0.17 -0.55 8.43 7.93 1ugoA18 GLY 39 HA2 -0.13 0.04 0.47 -0.51 4.01 3.88 1ugoA18 GLY 39 HA3 -0.09 -0.18 0.47 -0.51 4.01 3.70 1ugoA18 LEU 40 H 0.17 0.02 0.11 -0.55 8.37 8.13 1ugoA18 LEU 40 HA 0.00 0.31 0.77 -0.75 4.35 4.67 1ugoA18 LEU 40 HB2 0.02 -0.09 -0.11 -0.04 1.64 1.41 1ugoA18 LEU 40 HB3 -0.03 0.01 0.02 -0.04 1.64 1.60 1ugoA18 LEU 40 HG -0.02 0.07 -0.33 -0.04 1.64 1.32 1ugoA18 LEU 40 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1ugoA18 LEU 40 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.85 1ugoA18 SER 41 H -0.08 0.17 0.09 -0.55 8.46 8.10 1ugoA18 SER 41 HA -0.62 0.13 0.74 -0.75 4.49 4.00 1ugoA18 SER 41 HB2 -0.22 0.02 0.04 -0.04 3.95 3.74 1ugoA18 SER 41 HB3 -0.09 0.10 0.12 -0.04 3.93 4.02 1ugoA18 ASP 42 H -2.38 0.14 0.11 -0.55 8.40 5.72 1ugoA18 ASP 42 HA -0.22 -0.07 0.30 -0.75 4.63 3.88 1ugoA18 ASP 42 HB2 -0.22 0.14 -0.34 -0.04 2.71 2.26 1ugoA18 ASP 42 HB3 -0.09 0.01 0.20 -0.04 2.70 2.77 1ugoA18 ASP 43 H 0.09 0.00 0.03 -0.55 8.40 7.97 1ugoA18 ASP 43 HA 0.03 0.07 0.22 -0.75 4.63 4.20 1ugoA18 ASP 43 HB2 -0.03 0.11 -0.66 -0.04 2.71 2.08 1ugoA18 ASP 43 HB3 0.02 -0.06 -0.08 -0.04 2.70 2.55 1ugoA18 LYS 44 H 0.05 0.22 0.09 -0.55 8.42 8.23 1ugoA18 LYS 44 HA 0.06 0.11 0.40 -0.75 4.32 4.13 1ugoA18 LYS 44 HB2 0.07 0.06 -0.03 -0.04 1.87 1.93 1ugoA18 LYS 44 HB3 0.17 0.00 0.18 -0.04 1.79 2.10 1ugoA18 LYS 44 HG2 0.09 0.05 -0.01 -0.04 1.46 1.55 1ugoA18 LYS 44 HG3 0.06 0.07 0.08 -0.04 1.46 1.63 1ugoA18 LYS 44 HD2 0.11 0.03 0.20 -0.04 1.69 1.99 1ugoA18 LYS 44 HD3 0.28 -0.25 0.21 -0.04 1.68 1.88 1ugoA18 LYS 44 HE2 0.14 -0.04 0.08 -0.04 2.99 3.12 1ugoA18 LYS 44 HE3 0.07 -0.03 0.06 -0.04 2.99 3.05 1ugoA18 ASN 45 H 0.21 0.11 0.41 -0.55 8.53 8.71 1ugoA18 ASN 45 HA 0.06 0.25 0.98 -0.75 4.76 5.29 1ugoA18 ASN 45 HB2 0.15 0.05 0.09 -0.04 2.88 3.14 1ugoA18 ASN 45 HB3 0.12 0.05 -0.02 -0.04 2.79 2.89 1ugoA18 ASN 45 HD21 0.09 0.06 0.01 -0.04 7.03 7.16 1ugoA18 ASN 45 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 1ugoA18 TYR 46 H 0.28 0.18 0.28 -0.55 8.29 8.48 1ugoA18 TYR 46 HA -0.49 0.08 0.38 -0.75 4.56 3.77 1ugoA18 TYR 46 HB2 0.20 0.24 0.27 -0.04 3.06 3.72 1ugoA18 TYR 46 HB3 0.05 -0.14 0.24 -0.04 2.98 3.09 1ugoA18 TYR 46 HD2 0.09 0.12 -0.21 -0.04 7.15 7.11 1ugoA18 TYR 46 HE2 0.02 0.10 -0.21 -0.04 6.85 6.72 1ugoA18 LYS 47 H 0.20 0.10 -0.53 -0.55 8.42 7.63 1ugoA18 LYS 47 HA 0.19 0.02 0.30 -0.75 4.32 4.07 1ugoA18 LYS 47 HB2 0.06 0.06 -0.13 -0.04 1.87 1.81 1ugoA18 LYS 47 HB3 0.04 0.06 -0.08 -0.04 1.79 1.77 1ugoA18 LYS 47 HG2 0.11 -0.23 -0.11 -0.04 1.46 1.19 1ugoA18 LYS 47 HG3 0.05 0.08 -0.13 -0.04 1.46 1.42 1ugoA18 LYS 47 HD2 0.06 0.05 -0.03 -0.04 1.69 1.73 1ugoA18 LYS 47 HD3 0.14 -0.07 -0.04 -0.04 1.68 1.68 1ugoA18 LYS 47 HE2 0.01 0.05 -0.15 -0.04 2.99 2.86 1ugoA18 LYS 47 HE3 0.02 0.02 -0.16 -0.04 2.99 2.84 1ugoA18 ARG 48 H -0.01 0.45 -0.20 -0.55 8.46 8.15 1ugoA18 ARG 48 HA -0.04 0.02 0.39 -0.75 4.34 3.95 1ugoA18 ARG 48 HB2 -0.02 -0.00 0.15 -0.04 1.90 1.98 1ugoA18 ARG 48 HB3 -0.07 -0.00 0.10 -0.04 1.80 1.79 1ugoA18 ARG 48 HG2 -0.05 0.01 -0.10 -0.04 1.67 1.49 1ugoA18 ARG 48 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.59 1ugoA18 ARG 48 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 1ugoA18 ARG 48 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 1ugoA18 LEU 49 H -0.20 0.27 -0.07 -0.55 8.37 7.82 1ugoA18 LEU 49 HA -0.19 0.01 0.34 -0.75 4.35 3.76 1ugoA18 LEU 49 HB2 -0.62 0.05 0.17 -0.04 1.64 1.19 1ugoA18 LEU 49 HB3 -0.41 0.00 0.01 -0.04 1.64 1.19 1ugoA18 LEU 49 HG -0.32 -0.03 -0.09 -0.04 1.64 1.15 1ugoA18 LEU 49 HD13 -0.87 0.01 -0.12 -0.04 0.93 -0.10 1ugoA18 LEU 49 HD23 -0.15 0.01 -0.04 -0.04 0.89 0.66 1ugoA18 GLU 50 H -0.43 0.77 -0.10 -0.55 8.60 8.29 1ugoA18 GLU 50 HA -0.24 -0.02 0.41 -0.75 4.29 3.69 1ugoA18 GLU 50 HB2 -0.50 -0.02 0.06 -0.04 2.09 1.59 1ugoA18 GLU 50 HB3 -0.08 0.09 0.10 -0.04 1.99 2.06 1ugoA18 GLU 50 HG2 -0.00 0.01 -0.19 -0.04 2.34 2.12 1ugoA18 GLU 50 HG3 -0.05 -0.07 0.03 -0.04 2.34 2.20 1ugoA18 ARG 51 H -0.08 0.76 0.01 -0.55 8.46 8.60 1ugoA18 ARG 51 HA -0.04 -0.07 0.33 -0.75 4.34 3.81 1ugoA18 ARG 51 HB2 -0.05 0.16 0.31 -0.04 1.90 2.28 1ugoA18 ARG 51 HB3 -0.04 -0.04 -0.02 -0.04 1.80 1.66 1ugoA18 ARG 51 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.56 1ugoA18 ARG 51 HG3 -0.03 -0.06 0.06 -0.04 1.67 1.60 1ugoA18 ARG 51 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.15 1ugoA18 ARG 51 HD3 -0.02 -0.04 -0.16 -0.04 3.22 2.96 1ugoA18 ILE 52 H -0.08 0.75 -0.24 -0.55 8.25 8.13 1ugoA18 ILE 52 HA -0.04 -0.02 0.40 -0.75 4.18 3.77 1ugoA18 ILE 52 HB -0.08 0.17 0.21 -0.04 1.89 2.15 1ugoA18 ILE 52 HG12 -0.05 -0.06 -0.03 -0.04 1.49 1.32 1ugoA18 ILE 52 HG13 -0.06 0.06 0.02 -0.04 1.21 1.19 1ugoA18 ILE 52 HG23 -0.04 -0.03 -0.09 -0.04 0.93 0.74 1ugoA18 ILE 52 HD13 -0.08 -0.05 -0.28 -0.04 0.88 0.43 1ugoA18 LEU 53 H -0.08 0.53 0.11 -0.55 8.37 8.39 1ugoA18 LEU 53 HA -0.03 -0.04 0.45 -0.75 4.35 3.98 1ugoA18 LEU 53 HB2 -0.08 0.06 0.24 -0.04 1.64 1.82 1ugoA18 LEU 53 HB3 -0.04 -0.03 0.08 -0.04 1.64 1.61 1ugoA18 LEU 53 HG -0.09 0.12 0.13 -0.04 1.64 1.76 1ugoA18 LEU 53 HD13 -0.10 -0.03 -0.03 -0.04 0.93 0.73 1ugoA18 LEU 53 HD23 -0.04 -0.01 0.09 -0.04 0.89 0.89 1ugoA18 THR 54 H -0.04 1.00 0.04 -0.55 8.28 8.73 1ugoA18 THR 54 HA 0.04 -0.07 0.37 -0.75 4.39 3.97 1ugoA18 THR 54 HB -0.02 0.17 -0.05 -0.04 4.32 4.39 1ugoA18 THR 54 HG23 -0.03 0.04 -0.09 -0.04 1.22 1.09 1ugoA18 LYS 55 H -0.02 0.77 -0.27 -0.55 8.42 8.35 1ugoA18 LYS 55 HA -0.00 -0.05 0.47 -0.75 4.32 3.99 1ugoA18 LYS 55 HB2 -0.02 0.23 0.31 -0.04 1.87 2.35 1ugoA18 LYS 55 HB3 -0.01 -0.10 0.02 -0.04 1.79 1.66 1ugoA18 LYS 55 HG2 -0.06 -0.08 0.02 -0.04 1.46 1.31 1ugoA18 LYS 55 HG3 -0.08 -0.08 0.03 -0.04 1.46 1.29 1ugoA18 LYS 55 HD2 -0.05 -0.07 -0.03 -0.04 1.69 1.50 1ugoA18 LYS 55 HD3 -0.04 0.00 -0.20 -0.04 1.68 1.41 1ugoA18 LYS 55 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1ugoA18 LYS 55 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1ugoA18 GLN 56 H 0.01 0.90 0.16 -0.55 8.47 8.99 1ugoA18 GLN 56 HA 0.03 -0.02 0.43 -0.75 4.36 4.04 1ugoA18 GLN 56 HB2 0.00 0.05 0.23 -0.04 2.15 2.39 1ugoA18 GLN 56 HB3 0.01 -0.07 0.08 -0.04 2.02 1.99 1ugoA18 GLN 56 HG2 -0.01 0.24 -0.00 -0.04 2.40 2.59 1ugoA18 GLN 56 HG3 -0.01 -0.10 0.01 -0.04 2.39 2.26 1ugoA18 GLN 56 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.86 1ugoA18 GLN 56 HE22 0.00 0.05 -0.06 -0.04 7.69 7.63 1ugoA18 LEU 57 H 0.04 1.13 0.02 -0.55 8.37 9.01 1ugoA18 LEU 57 HA 0.02 -0.03 0.42 -0.75 4.35 4.01 1ugoA18 LEU 57 HB2 0.02 -0.04 0.03 -0.04 1.64 1.61 1ugoA18 LEU 57 HB3 0.06 0.12 0.14 -0.04 1.64 1.91 1ugoA18 LEU 57 HG 0.02 -0.01 -0.05 -0.04 1.64 1.57 1ugoA18 LEU 57 HD13 0.06 0.00 -0.16 -0.04 0.93 0.79 1ugoA18 LEU 57 HD23 0.00 -0.03 0.02 -0.04 0.89 0.84 1ugoA18 PHE 58 H 0.20 0.78 0.01 -0.55 8.34 8.78 1ugoA18 PHE 58 HA -0.00 -0.05 0.35 -0.75 4.62 4.16 1ugoA18 PHE 58 HB2 -0.01 0.28 0.24 -0.04 3.15 3.63 1ugoA18 PHE 58 HB3 -0.01 0.11 0.06 -0.04 3.06 3.19 1ugoA18 PHE 58 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.22 1ugoA18 PHE 58 HE2 -0.00 -0.02 -0.00 -0.04 7.38 7.32 1ugoA18 PHE 58 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 1ugoA18 GLU 59 H 0.12 0.37 -0.81 -0.55 8.60 7.73 1ugoA18 GLU 59 HA 0.08 0.00 0.56 -0.75 4.29 4.18 1ugoA18 GLU 59 HB2 0.05 0.25 0.23 -0.04 2.09 2.58 1ugoA18 GLU 59 HB3 0.03 -0.12 0.00 -0.04 1.99 1.87 1ugoA18 GLU 59 HG2 0.11 -0.02 -0.01 -0.04 2.34 2.37 1ugoA18 GLU 59 HG3 0.05 0.02 -0.01 -0.04 2.34 2.36 1ugoA18 ILE 60 H 0.02 0.58 0.09 -0.55 8.25 8.39 1ugoA18 ILE 60 HA -0.00 -0.04 0.45 -0.75 4.18 3.83 1ugoA18 ILE 60 HB -0.01 0.14 0.22 -0.04 1.89 2.20 1ugoA18 ILE 60 HG12 0.00 -0.11 0.01 -0.04 1.49 1.36 1ugoA18 ILE 60 HG13 0.01 0.35 0.11 -0.04 1.21 1.64 1ugoA18 ILE 60 HG23 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1ugoA18 ILE 60 HD13 0.00 -0.04 -0.20 -0.04 0.88 0.60 1ugoA18 ASP 61 H -0.07 0.35 -0.19 -0.55 8.40 7.94 1ugoA18 ASP 61 HA -0.06 0.02 0.36 -0.75 4.63 4.19 1ugoA18 ASP 61 HB2 -0.14 -0.03 0.04 -0.04 2.71 2.53 1ugoA18 ASP 61 HB3 -0.26 0.10 -0.04 -0.04 2.70 2.46 1ugoA18 SER 62 H -0.08 0.22 -0.40 -0.55 8.46 7.65 1ugoA18 SER 62 HA -0.07 -0.03 0.35 -0.75 4.49 3.98 1ugoA18 SER 62 HB2 0.01 0.08 0.31 -0.04 3.95 4.31 1ugoA18 SER 62 HB3 0.01 -0.10 0.01 -0.04 3.93 3.81 1ugoA18 VAL 63 H -0.01 0.62 0.00 -0.55 8.24 8.31 1ugoA18 VAL 63 HA 0.01 -0.16 0.40 -0.75 4.13 3.63 1ugoA18 VAL 63 HB 0.00 0.15 0.20 -0.04 2.12 2.44 1ugoA18 VAL 63 HG13 0.03 -0.03 0.07 -0.04 0.97 1.00 1ugoA18 VAL 63 HG23 0.01 -0.02 0.06 -0.04 0.95 0.96 1ugoA18 ASP 64 H 0.01 -0.04 0.27 -0.55 8.40 8.10 1ugoA18 ASP 64 HA -0.00 0.16 0.44 -0.75 4.63 4.47 1ugoA18 ASP 64 HB2 0.01 0.09 0.20 -0.04 2.71 2.96 1ugoA18 ASP 64 HB3 0.03 -0.06 0.00 -0.04 2.70 2.64 1ugoA18 THR 65 H -0.00 -0.04 0.26 -0.55 8.28 7.95 1ugoA18 THR 65 HA -0.01 0.27 0.91 -0.75 4.39 4.80 1ugoA18 THR 65 HB -0.03 -0.20 0.08 -0.04 4.32 4.14 1ugoA18 THR 65 HG23 -0.02 0.09 -0.09 -0.04 1.22 1.17 1ugoA18 GLU 66 H -0.00 0.04 0.20 -0.55 8.60 8.29 1ugoA18 GLU 66 HA 0.00 0.06 0.33 -0.75 4.29 3.93 1ugoA18 GLU 66 HB2 0.02 0.13 -0.46 -0.04 2.09 1.73 1ugoA18 GLU 66 HB3 0.01 0.04 0.19 -0.04 1.99 2.18 1ugoA18 GLU 66 HG2 0.02 0.02 0.06 -0.04 2.34 2.40 1ugoA18 GLU 66 HG3 0.04 -0.03 -0.08 -0.04 2.34 2.23 1ugoA18 GLY 67 H -0.02 -0.05 -0.27 -0.55 8.43 7.55 1ugoA18 GLY 67 HA2 -0.02 -0.01 0.25 -0.51 4.01 3.72 1ugoA18 GLY 67 HA3 -0.01 0.13 0.41 -0.51 4.01 4.03 1ugoA18 LYS 68 H -0.04 0.08 -0.17 -0.55 8.42 7.74 1ugoA18 LYS 68 HA -0.04 0.22 0.90 -0.75 4.32 4.65 1ugoA18 LYS 68 HB2 -0.11 -0.03 0.14 -0.04 1.87 1.82 1ugoA18 LYS 68 HB3 -0.08 -0.02 0.04 -0.04 1.79 1.69 1ugoA18 LYS 68 HG2 -0.04 0.10 -0.20 -0.04 1.46 1.27 1ugoA18 LYS 68 HG3 -0.04 -0.07 -0.95 -0.04 1.46 0.36 1ugoA18 LYS 68 HD2 -0.07 0.06 -0.01 -0.04 1.69 1.63 1ugoA18 LYS 68 HD3 -0.21 -0.11 -0.01 -0.04 1.68 1.31 1ugoA18 LYS 68 HE2 -0.01 0.08 -0.01 -0.04 2.99 3.00 1ugoA18 LYS 68 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1ugoA18 GLY 69 H -0.03 0.31 0.05 -0.55 8.43 8.21 1ugoA18 GLY 69 HA2 -0.02 0.05 0.34 -0.51 4.01 3.86 1ugoA18 GLY 69 HA3 -0.02 0.15 0.33 -0.51 4.01 3.96 1ugoA18 ASP 70 H -0.04 0.14 -0.11 -0.55 8.40 7.84 1ugoA18 ASP 70 HA -0.03 0.07 0.29 -0.75 4.63 4.21 1ugoA18 ASP 70 HB2 -0.07 0.00 -0.05 -0.04 2.71 2.55 1ugoA18 ASP 70 HB3 -0.04 0.06 0.04 -0.04 2.70 2.72 1ugoA18 ILE 71 H -0.07 0.33 -0.64 -0.55 8.25 7.33 1ugoA18 ILE 71 HA -0.05 0.09 0.80 -0.75 4.18 4.26 1ugoA18 ILE 71 HB -0.10 0.07 0.25 -0.04 1.89 2.06 1ugoA18 ILE 71 HG12 -0.15 -0.02 -0.10 -0.04 1.49 1.19 1ugoA18 ILE 71 HG13 -0.22 -0.07 -0.07 -0.04 1.21 0.81 1ugoA18 ILE 71 HG23 -0.04 0.01 -0.04 -0.04 0.93 0.82 1ugoA18 ILE 71 HD13 -0.59 0.01 -0.03 -0.04 0.88 0.23 1ugoA18 GLN 72 H -0.04 0.67 0.19 -0.55 8.47 8.74 1ugoA18 GLN 72 HA -0.02 0.03 0.34 -0.75 4.36 3.96 1ugoA18 GLN 72 HB2 -0.03 -0.11 -0.20 -0.04 2.15 1.78 1ugoA18 GLN 72 HB3 -0.02 0.04 -0.07 -0.04 2.02 1.92 1ugoA18 GLN 72 HG2 -0.02 0.05 0.07 -0.04 2.40 2.46 1ugoA18 GLN 72 HG3 -0.02 -0.11 -0.02 -0.04 2.39 2.21 1ugoA18 GLN 72 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.89 1ugoA18 GLN 72 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.66 1ugoA18 GLN 73 H -0.02 0.99 -0.22 -0.55 8.47 8.67 1ugoA18 GLN 73 HA -0.01 -0.03 0.31 -0.75 4.36 3.87 1ugoA18 GLN 73 HB2 -0.02 0.15 -0.09 -0.04 2.15 2.15 1ugoA18 GLN 73 HB3 -0.01 0.03 -0.07 -0.04 2.02 1.93 1ugoA18 GLN 73 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.31 1ugoA18 GLN 73 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 1ugoA18 GLN 73 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 1ugoA18 GLN 73 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 1ugoA18 ALA 74 H -0.02 0.31 -0.14 -0.55 8.40 8.00 1ugoA18 ALA 74 HA -0.01 -0.04 0.35 -0.75 4.34 3.89 1ugoA18 ALA 74 HB3 -0.01 0.02 0.20 -0.04 1.41 1.58 1ugoA18 ARG 75 H -0.01 0.37 -0.11 -0.55 8.46 8.15 1ugoA18 ARG 75 HA -0.01 -0.02 0.35 -0.75 4.34 3.91 1ugoA18 ARG 75 HB2 -0.02 0.06 0.14 -0.04 1.90 2.04 1ugoA18 ARG 75 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.75 1ugoA18 ARG 75 HG2 -0.02 -0.07 -0.12 -0.04 1.67 1.42 1ugoA18 ARG 75 HG3 -0.01 -0.13 0.10 -0.04 1.67 1.58 1ugoA18 ARG 75 HD2 -0.02 -0.23 -0.02 -0.04 3.22 2.92 1ugoA18 ARG 75 HD3 -0.02 0.35 0.08 -0.04 3.22 3.60 1ugoA18 LYS 76 H -0.01 0.47 -0.00 -0.55 8.42 8.32 1ugoA18 LYS 76 HA -0.01 -0.06 0.38 -0.75 4.32 3.88 1ugoA18 LYS 76 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.89 1ugoA18 LYS 76 HB3 -0.01 0.16 0.20 -0.04 1.79 2.11 1ugoA18 LYS 76 HG2 -0.01 0.03 -0.16 -0.04 1.46 1.29 1ugoA18 LYS 76 HG3 -0.01 -0.08 -0.10 -0.04 1.46 1.24 1ugoA18 LYS 76 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1ugoA18 LYS 76 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1ugoA18 LYS 76 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.90 1ugoA18 LYS 76 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1ugoA18 ARG 77 H -0.01 0.72 -0.04 -0.55 8.46 8.57 1ugoA18 ARG 77 HA -0.00 -0.05 0.35 -0.75 4.34 3.88 1ugoA18 ARG 77 HB2 -0.01 0.15 0.15 -0.04 1.90 2.16 1ugoA18 ARG 77 HB3 -0.00 -0.08 -0.01 -0.04 1.80 1.67 1ugoA18 ARG 77 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 1ugoA18 ARG 77 HG3 -0.01 -0.06 -0.13 -0.04 1.67 1.44 1ugoA18 ARG 77 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.16 1ugoA18 ARG 77 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1ugoA18 ALA 78 H -0.01 1.01 0.04 -0.55 8.40 8.90 1ugoA18 ALA 78 HA -0.00 -0.05 0.44 -0.75 4.34 3.98 1ugoA18 ALA 78 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.40 1ugoA18 ALA 79 H -0.01 1.02 0.11 -0.55 8.40 8.98 1ugoA18 ALA 79 HA -0.00 -0.05 0.46 -0.75 4.34 3.99 1ugoA18 ALA 79 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1ugoA18 GLN 80 H -0.00 1.00 0.10 -0.55 8.47 9.02 1ugoA18 GLN 80 HA -0.00 -0.04 0.30 -0.75 4.36 3.87 1ugoA18 GLN 80 HB2 -0.00 0.11 0.08 -0.04 2.15 2.30 1ugoA18 GLN 80 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.97 1ugoA18 GLN 80 HG2 -0.00 -0.06 0.02 -0.04 2.40 2.32 1ugoA18 GLN 80 HG3 -0.00 0.19 0.06 -0.04 2.39 2.59 1ugoA18 GLN 80 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1ugoA18 GLN 80 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.59 1ugoA18 GLU 81 H -0.00 0.31 -0.84 -0.55 8.60 7.53 1ugoA18 GLU 81 HA -0.00 0.06 0.64 -0.75 4.29 4.23 1ugoA18 GLU 81 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.12 1ugoA18 GLU 81 HB3 -0.00 0.18 0.30 -0.04 1.99 2.43 1ugoA18 GLU 81 HG2 -0.00 -0.03 -0.09 -0.04 2.34 2.17 1ugoA18 GLU 81 HG3 -0.00 -0.07 -0.14 -0.04 2.34 2.08 1ugoA18 THR 82 H -0.00 0.81 0.29 -0.55 8.28 8.83 1ugoA18 THR 82 HA -0.01 0.01 0.55 -0.75 4.39 4.19 1ugoA18 THR 82 HB 0.00 0.06 0.21 -0.04 4.32 4.55 1ugoA18 THR 82 HG23 -0.00 -0.03 -0.01 -0.04 1.22 1.14 1ugoA18 GLU 83 H 0.00 1.18 0.09 -0.55 8.60 9.33 1ugoA18 GLU 83 HA 0.00 -0.01 0.40 -0.75 4.29 3.92 1ugoA18 GLU 83 HB2 0.00 0.07 -0.09 -0.04 2.09 2.04 1ugoA18 GLU 83 HB3 0.01 -0.04 0.02 -0.04 1.99 1.93 1ugoA18 GLU 83 HG2 0.00 0.08 0.05 -0.04 2.34 2.44 1ugoA18 GLU 83 HG3 0.00 -0.04 -0.08 -0.04 2.34 2.19 1ugoA18 ARG 84 H -0.00 0.22 -0.90 -0.55 8.46 7.23 1ugoA18 ARG 84 HA 0.01 0.04 0.49 -0.75 4.34 4.13 1ugoA18 ARG 84 HB2 0.00 0.21 0.35 -0.04 1.90 2.42 1ugoA18 ARG 84 HB3 0.00 -0.07 0.04 -0.04 1.80 1.73 1ugoA18 ARG 84 HG2 0.01 -0.10 0.08 -0.04 1.67 1.62 1ugoA18 ARG 84 HG3 0.00 0.06 0.11 -0.04 1.67 1.80 1ugoA18 ARG 84 HD2 0.00 0.03 0.05 -0.04 3.22 3.26 1ugoA18 ARG 84 HD3 0.00 -0.05 0.03 -0.04 3.22 3.15 1ugoA18 LEU 85 H -0.01 0.43 0.01 -0.55 8.37 8.26 1ugoA18 LEU 85 HA -0.00 0.06 0.50 -0.75 4.35 4.15 1ugoA18 LEU 85 HB2 -0.02 0.09 0.24 -0.04 1.64 1.90 1ugoA18 LEU 85 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.56 1ugoA18 LEU 85 HG -0.00 -0.00 0.06 -0.04 1.64 1.65 1ugoA18 LEU 85 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 1ugoA18 LEU 85 HD23 -0.01 -0.01 0.10 -0.04 0.89 0.93 1ugoA18 LEU 86 H -0.02 0.60 0.00 -0.55 8.37 8.41 1ugoA18 LEU 86 HA -0.06 -0.03 0.32 -0.75 4.35 3.82 1ugoA18 LEU 86 HB2 -0.01 0.21 0.15 -0.04 1.64 1.94 1ugoA18 LEU 86 HB3 0.00 0.05 -0.05 -0.04 1.64 1.61 1ugoA18 LEU 86 HG -0.05 -0.04 0.07 -0.04 1.64 1.57 1ugoA18 LEU 86 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 1ugoA18 LEU 86 HD23 -0.04 -0.02 0.06 -0.04 0.89 0.86 1ugoA18 LYS 87 H 0.01 0.28 -0.84 -0.55 8.42 7.32 1ugoA18 LYS 87 HA 0.04 0.00 0.45 -0.75 4.32 4.05 1ugoA18 LYS 87 HB2 0.02 0.27 0.19 -0.04 1.87 2.31 1ugoA18 LYS 87 HB3 0.03 -0.08 0.05 -0.04 1.79 1.74 1ugoA18 LYS 87 HG2 0.02 0.03 0.08 -0.04 1.46 1.54 1ugoA18 LYS 87 HG3 0.01 0.02 0.12 -0.04 1.46 1.57 1ugoA18 LYS 87 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 1ugoA18 LYS 87 HD3 0.03 -0.05 0.01 -0.04 1.68 1.62 1ugoA18 LYS 87 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1ugoA18 LYS 87 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 1ugoA18 GLU 88 H 0.02 0.37 0.08 -0.55 8.60 8.53 1ugoA18 GLU 88 HA 0.05 -0.04 0.38 -0.75 4.29 3.93 1ugoA18 GLU 88 HB2 0.02 0.04 0.07 -0.04 2.09 2.18 1ugoA18 GLU 88 HB3 0.04 0.01 0.06 -0.04 1.99 2.05 1ugoA18 GLU 88 HG2 0.02 0.00 0.15 -0.04 2.34 2.47 1ugoA18 GLU 88 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 1ugoA18 LEU 89 H 0.02 0.47 -0.59 -0.55 8.37 7.72 1ugoA18 LEU 89 HA 0.05 0.04 0.31 -0.75 4.35 3.99 1ugoA18 LEU 89 HB2 -0.13 -0.04 -0.02 -0.04 1.64 1.41 1ugoA18 LEU 89 HB3 -0.08 0.19 0.12 -0.04 1.64 1.83 1ugoA18 LEU 89 HG -0.98 -0.05 -0.08 -0.04 1.64 0.49 1ugoA18 LEU 89 HD13 -0.47 -0.02 0.01 -0.04 0.93 0.41 1ugoA18 LEU 89 HD23 -0.51 -0.03 -0.12 -0.04 0.89 0.19 1ugoA18 GLU 90 H 0.14 0.41 -0.09 -0.55 8.60 8.52 1ugoA18 GLU 90 HA 0.34 -0.11 0.36 -0.75 4.29 4.14 1ugoA18 GLU 90 HB2 0.10 0.18 0.22 -0.04 2.09 2.55 1ugoA18 GLU 90 HB3 0.09 0.07 -0.02 -0.04 1.99 2.09 1ugoA18 GLU 90 HG2 0.25 -0.13 0.05 -0.04 2.34 2.47 1ugoA18 GLU 90 HG3 0.15 0.05 0.08 -0.04 2.34 2.58 1ugoA18 GLN 91 H 0.10 0.29 -0.13 -0.55 8.47 8.18 1ugoA18 GLN 91 HA 0.06 0.25 0.22 -0.75 4.36 4.13 1ugoA18 GLN 91 HB2 0.06 -0.02 0.11 -0.04 2.15 2.27 1ugoA18 GLN 91 HB3 0.05 0.03 -0.05 -0.04 2.02 2.01 1ugoA18 GLN 91 HG2 0.04 0.05 -0.20 -0.04 2.40 2.24 1ugoA18 GLN 91 HG3 0.04 -0.04 -0.05 -0.04 2.39 2.29 1ugoA18 GLN 91 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 1ugoA18 GLN 91 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1ugoA18 ASN 92 H 0.11 0.62 0.04 -0.55 8.53 8.75 1ugoA18 ASN 92 HA 0.06 -0.06 0.28 -0.75 4.76 4.28 1ugoA18 ASN 92 HB2 0.24 0.04 0.13 -0.04 2.88 3.25 1ugoA18 ASN 92 HB3 0.25 -0.05 -0.05 -0.04 2.79 2.90 1ugoA18 ASN 92 HD21 0.09 -0.01 -0.28 -0.04 7.03 6.79 1ugoA18 ASN 92 HD22 0.06 -0.21 -0.01 -0.04 7.74 7.53 1ugoA18 ALA 93 H 0.30 0.43 -0.66 -0.55 8.40 7.93 1ugoA18 ALA 93 HA 0.01 -0.26 0.11 -0.75 4.34 3.44 1ugoA18 ALA 93 HB3 0.33 0.00 -0.09 -0.04 1.41 1.61 1ugoA18 SER 94 H 0.05 0.28 0.02 -0.55 8.46 8.27 1ugoA18 SER 94 HA -0.02 0.12 0.46 -0.75 4.49 4.29 1ugoA18 SER 94 HB2 -0.04 0.39 -0.11 -0.04 3.95 4.15 1ugoA18 SER 94 HB3 -0.02 -0.22 0.06 -0.04 3.93 3.71 1ugoA18 GLY 95 H 0.01 -0.05 0.16 -0.55 8.43 8.00 1ugoA18 GLY 95 HA2 -0.00 -0.01 0.39 -0.51 4.01 3.89 1ugoA18 GLY 95 HA3 0.00 -0.03 0.35 -0.51 4.01 3.83 1ugoA18 PRO 96 HA 0.01 0.18 0.47 -0.51 4.44 4.59 1ugoA18 PRO 96 HB2 0.01 -0.17 -0.08 -0.04 2.28 1.99 1ugoA18 PRO 96 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1ugoA18 PRO 96 HG2 0.01 0.06 -0.11 -0.04 2.03 1.95 1ugoA18 PRO 96 HG3 0.00 0.03 0.02 -0.04 2.03 2.04 1ugoA18 PRO 96 HD2 0.00 0.08 0.12 -0.04 3.68 3.85 1ugoA18 PRO 96 HD3 0.00 0.12 0.19 -0.04 3.65 3.92 1ugoA18 SER 97 H 0.02 0.00 0.09 -0.55 8.46 8.02 1ugoA18 SER 97 HA 0.03 0.22 0.61 -0.75 4.49 4.60 1ugoA18 SER 97 HB2 0.02 0.05 0.09 -0.04 3.95 4.07 1ugoA18 SER 97 HB3 0.02 -0.16 0.15 -0.04 3.93 3.89 1ugoA18 SER 98 H 0.01 -0.12 0.07 -0.55 8.46 7.87 1ugoA18 SER 98 HA 0.01 0.28 0.81 -0.75 4.49 4.84 1ugoA18 SER 98 HB2 0.01 -0.06 -0.06 -0.04 3.95 3.81 1ugoA18 SER 98 HB3 0.01 0.02 -0.03 -0.04 3.93 3.90 1ugoA18 GLY 99 H 0.01 0.06 0.08 -0.55 8.43 8.03 1ugoA18 GLY 99 HA2 0.00 0.19 0.32 -0.51 4.01 4.01 1ugoA18 GLY 99 HA3 0.00 0.12 0.18 -0.51 4.01 3.80