============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 35 0.840 -3.292 14.901 -6.461 -99.200 -91.000 TYR 43 0.840 -8.672 -5.642 -0.074 -99.200 -91.000 TYR 53 0.840 -5.977 -13.669 -0.609 -99.200 -91.000 TYR 54 0.840 -4.284 -9.646 -10.146 -99.200 -91.000 TYR 64 0.840 -0.821 0.398 -10.920 -99.200 -91.000 HIS 66 0.900 -1.573 -5.279 -9.969 -99.200 -91.000 PHE 70 1.000 -2.514 -19.079 -4.179 -99.200 -91.000 TYR 85 0.840 6.154 -11.061 -9.250 -99.200 -91.000 PHE 98 1.000 -13.607 -4.314 -19.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cyuA12 MET 1 HA -0.48 -0.09 0.15 -0.75 4.52 3.34 1cyuA12 MET 1 HB2 -0.15 -0.00 0.11 -0.04 2.15 2.06 1cyuA12 MET 1 HB3 -0.26 -0.03 -0.02 -0.04 2.03 1.68 1cyuA12 MET 1 HG2 -0.36 -0.01 0.01 -0.04 2.63 2.22 1cyuA12 MET 1 HG3 -0.20 0.01 0.03 -0.04 2.56 2.35 1cyuA12 MET 1 HE3 -0.09 -0.00 -0.00 -0.04 2.10 1.97 1cyuA12 ILE 2 H -0.19 0.10 -0.12 -0.55 8.25 7.49 1cyuA12 ILE 2 HA -0.08 0.19 0.77 -0.75 4.18 4.31 1cyuA12 ILE 2 HB -0.05 0.06 -0.13 -0.04 1.89 1.73 1cyuA12 ILE 2 HG12 -0.03 -0.09 0.01 -0.04 1.49 1.34 1cyuA12 ILE 2 HG13 -0.02 0.07 -0.07 -0.04 1.21 1.14 1cyuA12 ILE 2 HG23 0.00 0.00 0.01 -0.04 0.93 0.91 1cyuA12 ILE 2 HD13 -0.06 0.02 -0.08 -0.04 0.88 0.73 1cyuA12 PRO 3 HA 0.09 -0.02 0.39 -0.51 4.44 4.39 1cyuA12 PRO 3 HB2 -0.02 -0.09 -0.03 -0.04 2.28 2.10 1cyuA12 PRO 3 HB3 0.06 -0.02 0.02 -0.04 2.02 2.03 1cyuA12 PRO 3 HG2 -0.07 0.03 0.05 -0.04 2.03 2.00 1cyuA12 PRO 3 HG3 -0.09 0.09 -0.03 -0.04 2.03 1.96 1cyuA12 PRO 3 HD2 -0.09 0.19 0.05 -0.04 3.68 3.78 1cyuA12 PRO 3 HD3 -0.17 0.13 -0.41 -0.04 3.65 3.16 1cyuA12 GLY 4 H 0.02 -0.01 0.10 -0.55 8.43 7.98 1cyuA12 GLY 4 HA2 -0.09 0.24 0.59 -0.51 4.01 4.25 1cyuA12 GLY 4 HA3 0.02 0.05 0.34 -0.51 4.01 3.91 1cyuA12 GLY 5 H -0.22 0.41 -0.49 -0.55 8.43 7.58 1cyuA12 GLY 5 HA2 -0.08 0.04 0.25 -0.51 4.01 3.71 1cyuA12 GLY 5 HA3 -0.09 0.03 0.38 -0.51 4.01 3.82 1cyuA12 LEU 6 H -0.02 -0.16 -0.47 -0.55 8.37 7.17 1cyuA12 LEU 6 HA -0.01 0.22 0.25 -0.75 4.35 4.05 1cyuA12 LEU 6 HB2 0.02 -0.19 0.06 -0.04 1.64 1.49 1cyuA12 LEU 6 HB3 0.02 0.07 0.05 -0.04 1.64 1.74 1cyuA12 LEU 6 HG -0.01 0.16 0.12 -0.04 1.64 1.87 1cyuA12 LEU 6 HD13 -0.01 0.01 0.06 -0.04 0.93 0.95 1cyuA12 LEU 6 HD23 -0.02 0.01 0.08 -0.04 0.89 0.91 1cyuA12 SER 7 H -0.01 0.07 0.06 -0.55 8.46 8.04 1cyuA12 SER 7 HA -0.01 0.02 0.39 -0.75 4.49 4.14 1cyuA12 SER 7 HB2 0.01 0.18 -0.29 -0.04 3.95 3.80 1cyuA12 SER 7 HB3 0.00 0.01 0.13 -0.04 3.93 4.04 1cyuA12 GLU 8 H -0.01 0.26 0.28 -0.55 8.60 8.59 1cyuA12 GLU 8 HA -0.03 0.09 0.74 -0.75 4.29 4.33 1cyuA12 GLU 8 HB2 -0.00 0.09 0.34 -0.04 2.09 2.48 1cyuA12 GLU 8 HB3 -0.01 -0.07 0.23 -0.04 1.99 2.09 1cyuA12 GLU 8 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.33 1cyuA12 GLU 8 HG3 -0.00 -0.06 -0.03 -0.04 2.34 2.20 1cyuA12 ALA 9 H -0.08 0.38 0.01 -0.55 8.40 8.18 1cyuA12 ALA 9 HA -0.30 0.14 0.61 -0.75 4.34 4.04 1cyuA12 ALA 9 HB3 -0.07 -0.01 -0.24 -0.04 1.41 1.05 1cyuA12 LYS 10 H -0.65 0.27 0.21 -0.55 8.42 7.69 1cyuA12 LYS 10 HA -0.04 0.23 0.81 -0.75 4.32 4.57 1cyuA12 LYS 10 HB2 -0.17 -0.04 0.11 -0.04 1.87 1.73 1cyuA12 LYS 10 HB3 0.27 0.00 -0.14 -0.04 1.79 1.89 1cyuA12 LYS 10 HG2 0.03 0.09 0.10 -0.04 1.46 1.63 1cyuA12 LYS 10 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1cyuA12 LYS 10 HD2 0.08 -0.01 0.00 -0.04 1.69 1.72 1cyuA12 LYS 10 HD3 0.20 -0.08 -0.02 -0.04 1.68 1.74 1cyuA12 LYS 10 HE2 0.08 0.11 0.00 -0.04 2.99 3.14 1cyuA12 LYS 10 HE3 0.04 0.00 0.03 -0.04 2.99 3.02 1cyuA12 PRO 11 HA 0.05 0.21 0.58 -0.51 4.44 4.76 1cyuA12 PRO 11 HB2 0.04 0.07 0.07 -0.04 2.28 2.42 1cyuA12 PRO 11 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1cyuA12 PRO 11 HG2 0.04 0.04 0.12 -0.04 2.03 2.19 1cyuA12 PRO 11 HG3 0.02 0.04 0.11 -0.04 2.03 2.16 1cyuA12 PRO 11 HD2 0.06 0.06 0.16 -0.04 3.68 3.92 1cyuA12 PRO 11 HD3 0.02 0.19 0.25 -0.04 3.65 4.06 1cyuA12 ALA 12 H 0.10 0.41 -0.30 -0.55 8.40 8.06 1cyuA12 ALA 12 HA 0.07 -0.24 -0.04 -0.75 4.34 3.37 1cyuA12 ALA 12 HB3 0.03 0.02 -0.12 -0.04 1.41 1.29 1cyuA12 THR 13 H 0.00 -0.06 -0.09 -0.55 8.28 7.58 1cyuA12 THR 13 HA 0.02 0.29 0.41 -0.75 4.39 4.35 1cyuA12 THR 13 HB -0.28 -0.39 0.06 -0.04 4.32 3.67 1cyuA12 THR 13 HG23 0.05 0.06 0.04 -0.04 1.22 1.34 1cyuA12 PRO 14 HA -0.03 0.18 0.40 -0.51 4.44 4.47 1cyuA12 PRO 14 HB2 -0.03 0.05 0.04 -0.04 2.28 2.30 1cyuA12 PRO 14 HB3 -0.02 0.10 0.10 -0.04 2.02 2.16 1cyuA12 PRO 14 HG2 -0.04 0.02 0.02 -0.04 2.03 2.00 1cyuA12 PRO 14 HG3 -0.01 0.10 0.07 -0.04 2.03 2.15 1cyuA12 PRO 14 HD2 -0.06 0.02 0.21 -0.04 3.68 3.81 1cyuA12 PRO 14 HD3 -0.01 0.27 0.22 -0.04 3.65 4.09 1cyuA12 GLU 15 H -0.14 -0.04 -0.52 -0.55 8.60 7.36 1cyuA12 GLU 15 HA -0.09 0.25 0.65 -0.75 4.29 4.35 1cyuA12 GLU 15 HB2 -0.12 0.09 -0.00 -0.04 2.09 2.02 1cyuA12 GLU 15 HB3 -0.25 -0.12 0.09 -0.04 1.99 1.67 1cyuA12 GLU 15 HG2 -0.20 -0.01 -0.13 -0.04 2.34 1.95 1cyuA12 GLU 15 HG3 -0.12 -0.01 -0.23 -0.04 2.34 1.94 1cyuA12 ILE 16 H -0.29 0.05 -0.05 -0.55 8.25 7.42 1cyuA12 ILE 16 HA -0.13 0.11 0.34 -0.75 4.18 3.75 1cyuA12 ILE 16 HB -0.15 -0.08 0.03 -0.04 1.89 1.65 1cyuA12 ILE 16 HG12 -0.75 -0.07 0.07 -0.04 1.49 0.70 1cyuA12 ILE 16 HG13 -0.65 0.05 -0.05 -0.04 1.21 0.52 1cyuA12 ILE 16 HG23 -0.03 0.02 -0.15 -0.04 0.93 0.74 1cyuA12 ILE 16 HD13 -0.21 0.03 -0.05 -0.04 0.88 0.61 1cyuA12 GLN 17 H -0.08 0.51 -0.29 -0.55 8.47 8.05 1cyuA12 GLN 17 HA -0.03 -0.09 0.45 -0.75 4.36 3.93 1cyuA12 GLN 17 HB2 -0.01 -0.04 0.10 -0.04 2.15 2.15 1cyuA12 GLN 17 HB3 -0.02 0.15 -0.00 -0.04 2.02 2.11 1cyuA12 GLN 17 HG2 -0.04 -0.00 -0.03 -0.04 2.40 2.29 1cyuA12 GLN 17 HG3 -0.03 0.05 -0.47 -0.04 2.39 1.91 1cyuA12 GLN 17 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 1cyuA12 GLN 17 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.61 1cyuA12 GLU 18 H -0.06 0.15 -0.90 -0.55 8.60 7.25 1cyuA12 GLU 18 HA -0.03 0.10 0.40 -0.75 4.29 4.01 1cyuA12 GLU 18 HB2 -0.04 0.20 0.14 -0.04 2.09 2.34 1cyuA12 GLU 18 HB3 -0.05 0.15 0.13 -0.04 1.99 2.18 1cyuA12 GLU 18 HG2 -0.03 -0.08 -0.05 -0.04 2.34 2.14 1cyuA12 GLU 18 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 1cyuA12 ILE 19 H -0.05 0.40 -0.35 -0.55 8.25 7.70 1cyuA12 ILE 19 HA -0.02 0.04 0.47 -0.75 4.18 3.91 1cyuA12 ILE 19 HB -0.05 0.02 0.13 -0.04 1.89 1.96 1cyuA12 ILE 19 HG12 -0.02 0.01 0.05 -0.04 1.49 1.50 1cyuA12 ILE 19 HG13 -0.01 -0.01 -0.00 -0.04 1.21 1.15 1cyuA12 ILE 19 HG23 -0.03 -0.04 -0.08 -0.04 0.93 0.74 1cyuA12 ILE 19 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.79 1cyuA12 VAL 20 H -0.03 0.31 -0.40 -0.55 8.24 7.57 1cyuA12 VAL 20 HA -0.01 -0.01 0.33 -0.75 4.13 3.68 1cyuA12 VAL 20 HB -0.02 0.07 0.02 -0.04 2.12 2.15 1cyuA12 VAL 20 HG13 -0.01 0.08 -0.14 -0.04 0.97 0.86 1cyuA12 VAL 20 HG23 -0.03 0.00 -0.30 -0.04 0.95 0.58 1cyuA12 ASP 21 H -0.02 0.23 -1.06 -0.55 8.40 7.01 1cyuA12 ASP 21 HA -0.01 0.16 0.57 -0.75 4.63 4.60 1cyuA12 ASP 21 HB2 -0.02 0.03 0.10 -0.04 2.71 2.79 1cyuA12 ASP 21 HB3 -0.01 -0.02 -0.06 -0.04 2.70 2.56 1cyuA12 LYS 22 H -0.01 0.17 -0.17 -0.55 8.42 7.85 1cyuA12 LYS 22 HA -0.01 0.24 0.94 -0.75 4.32 4.74 1cyuA12 LYS 22 HB2 -0.01 0.02 0.04 -0.04 1.87 1.88 1cyuA12 LYS 22 HB3 -0.01 0.06 0.05 -0.04 1.79 1.84 1cyuA12 LYS 22 HG2 -0.01 0.05 -0.42 -0.04 1.46 1.04 1cyuA12 LYS 22 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1cyuA12 LYS 22 HD2 -0.01 0.06 0.08 -0.04 1.69 1.78 1cyuA12 LYS 22 HD3 -0.01 -0.07 0.19 -0.04 1.68 1.75 1cyuA12 LYS 22 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1cyuA12 LYS 22 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1cyuA12 VAL 23 H -0.01 0.42 0.22 -0.55 8.24 8.32 1cyuA12 VAL 23 HA 0.00 0.13 0.63 -0.75 4.13 4.13 1cyuA12 VAL 23 HB 0.00 0.08 0.10 -0.04 2.12 2.26 1cyuA12 VAL 23 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1cyuA12 VAL 23 HG23 0.00 -0.02 0.02 -0.04 0.95 0.92 1cyuA12 LYS 24 H -0.00 0.11 -0.38 -0.55 8.42 7.60 1cyuA12 LYS 24 HA 0.00 0.14 0.80 -0.75 4.32 4.51 1cyuA12 LYS 24 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 1cyuA12 LYS 24 HB3 -0.00 -0.07 0.17 -0.04 1.79 1.84 1cyuA12 LYS 24 HG2 -0.00 -0.00 -0.03 -0.04 1.46 1.38 1cyuA12 LYS 24 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 1cyuA12 LYS 24 HD2 0.02 0.06 -0.15 -0.04 1.69 1.58 1cyuA12 LYS 24 HD3 0.01 -0.20 -0.74 -0.04 1.68 0.71 1cyuA12 LYS 24 HE2 0.00 -0.03 -0.19 -0.04 2.99 2.73 1cyuA12 LYS 24 HE3 -0.02 -0.03 -0.13 -0.04 2.99 2.78 1cyuA12 PRO 25 HA -0.00 0.20 0.30 -0.51 4.44 4.43 1cyuA12 PRO 25 HB2 -0.00 -0.03 0.01 -0.04 2.28 2.23 1cyuA12 PRO 25 HB3 -0.00 0.36 0.02 -0.04 2.02 2.36 1cyuA12 PRO 25 HG2 0.00 -0.05 -0.12 -0.04 2.03 1.82 1cyuA12 PRO 25 HG3 -0.00 0.23 -0.04 -0.04 2.03 2.17 1cyuA12 PRO 25 HD2 0.00 0.13 -0.39 -0.04 3.68 3.38 1cyuA12 PRO 25 HD3 -0.00 0.05 -1.27 -0.04 3.65 2.39 1cyuA12 GLN 26 H 0.00 -0.06 -0.73 -0.55 8.47 7.13 1cyuA12 GLN 26 HA 0.00 0.29 0.81 -0.75 4.36 4.71 1cyuA12 GLN 26 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 1cyuA12 GLN 26 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 1cyuA12 GLN 26 HG2 0.00 0.07 -0.08 -0.04 2.40 2.35 1cyuA12 GLN 26 HG3 0.00 -0.01 -0.29 -0.04 2.39 2.05 1cyuA12 GLN 26 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.90 1cyuA12 GLN 26 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 1cyuA12 LEU 27 H 0.01 0.03 -0.05 -0.55 8.37 7.81 1cyuA12 LEU 27 HA 0.01 -0.02 0.39 -0.75 4.35 3.98 1cyuA12 LEU 27 HB2 0.00 0.12 0.10 -0.04 1.64 1.82 1cyuA12 LEU 27 HB3 0.00 0.03 0.01 -0.04 1.64 1.65 1cyuA12 LEU 27 HG 0.01 0.09 0.03 -0.04 1.64 1.72 1cyuA12 LEU 27 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 1cyuA12 LEU 27 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1cyuA12 GLU 28 H 0.00 0.17 -0.68 -0.55 8.60 7.55 1cyuA12 GLU 28 HA 0.00 0.04 0.51 -0.75 4.29 4.09 1cyuA12 GLU 28 HB2 -0.00 0.25 -0.01 -0.04 2.09 2.29 1cyuA12 GLU 28 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.89 1cyuA12 GLU 28 HG2 0.00 0.07 0.15 -0.04 2.34 2.51 1cyuA12 GLU 28 HG3 -0.00 -0.09 -0.12 -0.04 2.34 2.09 1cyuA12 GLU 29 H 0.00 0.40 -0.42 -0.55 8.60 8.04 1cyuA12 GLU 29 HA -0.00 0.13 0.68 -0.75 4.29 4.34 1cyuA12 GLU 29 HB2 -0.00 -0.04 0.20 -0.04 2.09 2.21 1cyuA12 GLU 29 HB3 -0.00 0.06 -0.11 -0.04 1.99 1.89 1cyuA12 GLU 29 HG2 0.00 -0.05 -0.09 -0.04 2.34 2.16 1cyuA12 GLU 29 HG3 0.00 -0.07 -0.02 -0.04 2.34 2.21 1cyuA12 LYS 30 H 0.01 0.07 -0.13 -0.55 8.42 7.81 1cyuA12 LYS 30 HA 0.00 0.23 0.88 -0.75 4.32 4.68 1cyuA12 LYS 30 HB2 0.01 0.42 0.04 -0.04 1.87 2.29 1cyuA12 LYS 30 HB3 0.02 -0.20 0.19 -0.04 1.79 1.76 1cyuA12 LYS 30 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.30 1cyuA12 LYS 30 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 1cyuA12 LYS 30 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1cyuA12 LYS 30 HD3 0.01 -0.04 -0.15 -0.04 1.68 1.47 1cyuA12 LYS 30 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 1cyuA12 LYS 30 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1cyuA12 THR 31 H 0.02 0.20 0.14 -0.55 8.28 8.09 1cyuA12 THR 31 HA 0.02 0.02 0.37 -0.75 4.39 4.04 1cyuA12 THR 31 HB 0.03 0.17 0.34 -0.04 4.32 4.83 1cyuA12 THR 31 HG23 0.03 -0.05 -0.29 -0.04 1.22 0.87 1cyuA12 ASN 32 H 0.00 -0.08 -0.91 -0.55 8.53 7.00 1cyuA12 ASN 32 HA -0.02 0.03 0.12 -0.75 4.76 4.14 1cyuA12 ASN 32 HB2 -0.02 -0.04 0.05 -0.04 2.88 2.83 1cyuA12 ASN 32 HB3 -0.01 0.12 -0.26 -0.04 2.79 2.60 1cyuA12 ASN 32 HD21 -0.03 -0.03 0.05 -0.04 7.03 6.97 1cyuA12 ASN 32 HD22 -0.02 -0.07 0.00 -0.04 7.74 7.61 1cyuA12 GLU 33 H -0.01 -0.14 -0.64 -0.55 8.60 7.27 1cyuA12 GLU 33 HA -0.11 0.14 0.42 -0.75 4.29 3.99 1cyuA12 GLU 33 HB2 0.06 -0.06 0.00 -0.04 2.09 2.05 1cyuA12 GLU 33 HB3 0.03 -0.12 -0.15 -0.04 1.99 1.71 1cyuA12 GLU 33 HG2 0.43 -0.01 0.00 -0.04 2.34 2.73 1cyuA12 GLU 33 HG3 -0.03 0.01 0.11 -0.04 2.34 2.38 1cyuA12 THR 34 H -0.74 0.10 0.09 -0.55 8.28 7.19 1cyuA12 THR 34 HA -0.26 0.23 0.63 -0.75 4.39 4.23 1cyuA12 THR 34 HB -0.28 0.04 0.11 -0.04 4.32 4.15 1cyuA12 THR 34 HG23 -0.89 -0.03 0.04 -0.04 1.22 0.30 1cyuA12 TYR 35 H -0.26 0.14 -0.93 -0.55 8.29 6.69 1cyuA12 TYR 35 HA 0.01 0.23 0.64 -0.75 4.56 4.69 1cyuA12 TYR 35 HB2 0.01 -0.05 -0.12 -0.04 3.06 2.85 1cyuA12 TYR 35 HB3 0.01 0.04 0.06 -0.04 2.98 3.05 1cyuA12 TYR 35 HD2 0.01 0.04 -0.12 -0.04 7.15 7.04 1cyuA12 TYR 35 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 1cyuA12 GLY 36 H 0.19 0.19 -0.04 -0.55 8.43 8.22 1cyuA12 GLY 36 HA2 0.06 0.23 0.84 -0.51 4.01 4.63 1cyuA12 GLY 36 HA3 0.06 0.07 0.33 -0.51 4.01 3.96 1cyuA12 LYS 37 H 0.09 0.25 -0.33 -0.55 8.42 7.88 1cyuA12 LYS 37 HA 0.06 0.30 0.74 -0.75 4.32 4.67 1cyuA12 LYS 37 HB2 0.15 -0.11 -0.12 -0.04 1.87 1.75 1cyuA12 LYS 37 HB3 0.10 -0.07 0.26 -0.04 1.79 2.04 1cyuA12 LYS 37 HG2 0.07 0.13 -0.10 -0.04 1.46 1.53 1cyuA12 LYS 37 HG3 0.07 0.18 -0.04 -0.04 1.46 1.63 1cyuA12 LYS 37 HD2 0.04 0.09 -0.20 -0.04 1.69 1.58 1cyuA12 LYS 37 HD3 0.18 -0.27 -0.54 -0.04 1.68 1.01 1cyuA12 LYS 37 HE2 -0.11 -0.00 -0.14 -0.04 2.99 2.69 1cyuA12 LYS 37 HE3 0.25 -0.11 -0.23 -0.04 2.99 2.86 1cyuA12 LEU 38 H 0.04 0.15 -0.27 -0.55 8.37 7.74 1cyuA12 LEU 38 HA 0.02 0.18 0.73 -0.75 4.35 4.53 1cyuA12 LEU 38 HB2 0.01 0.04 0.22 -0.04 1.64 1.87 1cyuA12 LEU 38 HB3 0.01 0.22 0.09 -0.04 1.64 1.92 1cyuA12 LEU 38 HG 0.00 0.09 -0.08 -0.04 1.64 1.60 1cyuA12 LEU 38 HD13 0.04 -0.09 -0.56 -0.04 0.93 0.28 1cyuA12 LEU 38 HD23 0.03 0.02 -0.02 -0.04 0.89 0.87 1cyuA12 GLU 39 H 0.01 0.34 -0.40 -0.55 8.60 8.01 1cyuA12 GLU 39 HA -0.01 0.11 0.32 -0.75 4.29 3.96 1cyuA12 GLU 39 HB2 0.01 -0.09 -0.71 -0.04 2.09 1.26 1cyuA12 GLU 39 HB3 0.00 -0.09 0.08 -0.04 1.99 1.93 1cyuA12 GLU 39 HG2 -0.01 -0.03 0.12 -0.04 2.34 2.38 1cyuA12 GLU 39 HG3 -0.00 0.25 0.24 -0.04 2.34 2.79 1cyuA12 ALA 40 H -0.01 0.08 0.14 -0.55 8.40 8.06 1cyuA12 ALA 40 HA -0.04 0.03 0.61 -0.75 4.34 4.19 1cyuA12 ALA 40 HB3 -0.02 0.05 -0.29 -0.04 1.41 1.10 1cyuA12 VAL 41 H -0.03 0.38 0.52 -0.55 8.24 8.55 1cyuA12 VAL 41 HA 0.03 0.18 0.82 -0.75 4.13 4.41 1cyuA12 VAL 41 HB -0.05 -0.06 -0.44 -0.04 2.12 1.53 1cyuA12 VAL 41 HG13 0.06 0.00 -0.20 -0.04 0.97 0.80 1cyuA12 VAL 41 HG23 0.11 -0.01 -0.04 -0.04 0.95 0.97 1cyuA12 GLN 42 H 0.03 0.34 0.34 -0.55 8.47 8.63 1cyuA12 GLN 42 HA 0.20 -0.08 0.49 -0.75 4.36 4.22 1cyuA12 GLN 42 HB2 0.05 0.06 0.36 -0.04 2.15 2.59 1cyuA12 GLN 42 HB3 0.04 -0.02 -0.52 -0.04 2.02 1.48 1cyuA12 GLN 42 HG2 -0.02 -0.15 -0.11 -0.04 2.40 2.07 1cyuA12 GLN 42 HG3 -0.00 0.01 -0.21 -0.04 2.39 2.14 1cyuA12 GLN 42 HE21 0.04 -0.25 -0.16 -0.04 6.97 6.56 1cyuA12 GLN 42 HE22 0.06 0.04 0.06 -0.04 7.69 7.80 1cyuA12 TYR 43 H 0.14 0.38 0.23 -0.55 8.29 8.48 1cyuA12 TYR 43 HA 0.06 0.32 1.00 -0.75 4.56 5.18 1cyuA12 TYR 43 HB2 0.04 0.06 -0.04 -0.04 3.06 3.08 1cyuA12 TYR 43 HB3 0.01 -0.09 -0.14 -0.04 2.98 2.72 1cyuA12 TYR 43 HD2 -0.01 -0.00 -0.03 -0.04 7.15 7.07 1cyuA12 TYR 43 HE2 -0.01 0.06 -0.06 -0.04 6.85 6.79 1cyuA12 LYS 44 H 0.13 0.50 0.35 -0.55 8.42 8.85 1cyuA12 LYS 44 HA -0.15 0.16 1.22 -0.75 4.32 4.80 1cyuA12 LYS 44 HB2 -0.01 0.39 0.18 -0.04 1.87 2.39 1cyuA12 LYS 44 HB3 0.05 -0.09 0.34 -0.04 1.79 2.06 1cyuA12 LYS 44 HG2 0.11 -0.17 0.05 -0.04 1.46 1.41 1cyuA12 LYS 44 HG3 0.16 -0.24 -0.39 -0.04 1.46 0.96 1cyuA12 LYS 44 HD2 0.06 -0.12 -0.08 -0.04 1.69 1.50 1cyuA12 LYS 44 HD3 0.03 0.04 0.27 -0.04 1.68 1.98 1cyuA12 LYS 44 HE2 -0.01 -0.22 0.21 -0.04 2.99 2.93 1cyuA12 LYS 44 HE3 0.00 0.12 -0.21 -0.04 2.99 2.86 1cyuA12 THR 45 H 0.00 0.49 0.35 -0.55 8.28 8.57 1cyuA12 THR 45 HA 0.26 0.23 1.08 -0.75 4.39 5.20 1cyuA12 THR 45 HB 0.11 -0.05 -0.04 -0.04 4.32 4.30 1cyuA12 THR 45 HG23 0.36 0.02 -0.01 -0.04 1.22 1.55 1cyuA12 GLN 46 H 0.03 0.56 0.12 -0.55 8.47 8.62 1cyuA12 GLN 46 HA 0.01 0.00 0.60 -0.75 4.36 4.21 1cyuA12 GLN 46 HB2 -0.03 0.03 0.01 -0.04 2.15 2.11 1cyuA12 GLN 46 HB3 0.02 0.11 -0.02 -0.04 2.02 2.10 1cyuA12 GLN 46 HG2 0.07 -0.01 -0.42 -0.04 2.40 2.01 1cyuA12 GLN 46 HG3 -0.07 0.02 -0.07 -0.04 2.39 2.23 1cyuA12 GLN 46 HE21 0.23 -0.00 -0.12 -0.04 6.97 7.03 1cyuA12 GLN 46 HE22 0.08 0.01 -0.08 -0.04 7.69 7.66 1cyuA12 VAL 47 H -0.01 0.14 0.12 -0.55 8.24 7.94 1cyuA12 VAL 47 HA -0.05 -0.05 0.46 -0.75 4.13 3.74 1cyuA12 VAL 47 HB -0.00 -0.17 0.21 -0.04 2.12 2.11 1cyuA12 VAL 47 HG13 0.02 0.03 0.08 -0.04 0.97 1.06 1cyuA12 VAL 47 HG23 -0.02 0.05 -0.06 -0.04 0.95 0.88 1cyuA12 VAL 48 H -0.02 0.11 0.11 -0.55 8.24 7.89 1cyuA12 VAL 48 HA -0.07 0.13 0.35 -0.75 4.13 3.78 1cyuA12 VAL 48 HB -0.30 0.26 -0.24 -0.04 2.12 1.80 1cyuA12 VAL 48 HG13 -0.24 -0.09 -0.35 -0.04 0.97 0.25 1cyuA12 VAL 48 HG23 -0.24 0.02 0.06 -0.04 0.95 0.74 1cyuA12 ALA 49 H 0.05 -0.24 0.11 -0.55 8.40 7.77 1cyuA12 ALA 49 HA 0.05 0.09 0.32 -0.75 4.34 4.04 1cyuA12 ALA 49 HB3 0.07 0.05 0.24 -0.04 1.41 1.73 1cyuA12 GLY 50 H 0.10 -0.13 0.15 -0.55 8.43 8.00 1cyuA12 GLY 50 HA2 0.07 0.22 0.37 -0.51 4.01 4.16 1cyuA12 GLY 50 HA3 0.14 -0.04 0.39 -0.51 4.01 3.99 1cyuA12 THR 51 H 0.16 -0.27 -0.00 -0.55 8.28 7.61 1cyuA12 THR 51 HA -0.07 -0.11 0.35 -0.75 4.39 3.80 1cyuA12 THR 51 HB 0.11 0.10 0.54 -0.04 4.32 5.03 1cyuA12 THR 51 HG23 0.17 0.03 -0.06 -0.04 1.22 1.32 1cyuA12 ASN 52 H -0.29 0.30 0.23 -0.55 8.53 8.22 1cyuA12 ASN 52 HA -0.48 -0.03 0.52 -0.75 4.76 4.02 1cyuA12 ASN 52 HB2 -0.39 0.27 0.24 -0.04 2.88 2.96 1cyuA12 ASN 52 HB3 -0.26 -0.05 -0.02 -0.04 2.79 2.42 1cyuA12 ASN 52 HD21 -2.19 -0.14 -0.13 -0.04 7.03 4.52 1cyuA12 ASN 52 HD22 -1.39 -0.01 -0.08 -0.04 7.74 6.22 1cyuA12 TYR 53 H -0.14 0.19 0.21 -0.55 8.29 8.00 1cyuA12 TYR 53 HA 0.09 0.20 0.88 -0.75 4.56 4.97 1cyuA12 TYR 53 HB2 0.10 -0.18 0.27 -0.04 3.06 3.21 1cyuA12 TYR 53 HB3 0.15 -0.05 0.07 -0.04 2.98 3.10 1cyuA12 TYR 53 HD2 0.12 -0.13 -0.20 -0.04 7.15 6.89 1cyuA12 TYR 53 HE2 0.10 -0.12 -0.07 -0.04 6.85 6.72 1cyuA12 TYR 54 H 0.29 0.63 0.19 -0.55 8.29 8.85 1cyuA12 TYR 54 HA 0.15 0.16 1.02 -0.75 4.56 5.14 1cyuA12 TYR 54 HB2 0.08 0.02 0.10 -0.04 3.06 3.22 1cyuA12 TYR 54 HB3 0.11 -0.04 0.25 -0.04 2.98 3.27 1cyuA12 TYR 54 HD2 0.30 0.04 -0.10 -0.04 7.15 7.35 1cyuA12 TYR 54 HE2 -0.16 0.00 -0.09 -0.04 6.85 6.57 1cyuA12 ILE 55 H 0.19 0.18 0.01 -0.55 8.25 8.07 1cyuA12 ILE 55 HA 0.15 0.16 0.93 -0.75 4.18 4.66 1cyuA12 ILE 55 HB 0.09 -0.07 0.01 -0.04 1.89 1.87 1cyuA12 ILE 55 HG12 0.06 0.00 -0.05 -0.04 1.49 1.46 1cyuA12 ILE 55 HG13 0.11 -0.03 -0.04 -0.04 1.21 1.21 1cyuA12 ILE 55 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1cyuA12 ILE 55 HD13 0.23 -0.01 -0.32 -0.04 0.88 0.74 1cyuA12 LYS 56 H -0.03 0.43 0.27 -0.55 8.42 8.54 1cyuA12 LYS 56 HA -1.06 -0.01 0.62 -0.75 4.32 3.12 1cyuA12 LYS 56 HB2 -0.15 0.05 0.06 -0.04 1.87 1.80 1cyuA12 LYS 56 HB3 -0.07 -0.09 0.13 -0.04 1.79 1.72 1cyuA12 LYS 56 HG2 0.11 0.02 -0.09 -0.04 1.46 1.46 1cyuA12 LYS 56 HG3 -0.28 0.04 0.07 -0.04 1.46 1.25 1cyuA12 LYS 56 HD2 0.38 0.02 -0.04 -0.04 1.69 2.01 1cyuA12 LYS 56 HD3 0.10 0.06 -0.01 -0.04 1.68 1.79 1cyuA12 LYS 56 HE2 0.32 -0.01 -0.08 -0.04 2.99 3.18 1cyuA12 LYS 56 HE3 0.18 0.05 -0.08 -0.04 2.99 3.10 1cyuA12 VAL 57 H -0.38 0.19 0.02 -0.55 8.24 7.51 1cyuA12 VAL 57 HA -0.11 -0.32 0.93 -0.75 4.13 3.87 1cyuA12 VAL 57 HB -0.08 -0.05 -0.07 -0.04 2.12 1.88 1cyuA12 VAL 57 HG13 -0.13 0.03 -0.28 -0.04 0.97 0.54 1cyuA12 VAL 57 HG23 -0.09 0.03 -0.28 -0.04 0.95 0.56 1cyuA12 ARG 58 H -0.06 0.06 0.25 -0.55 8.46 8.16 1cyuA12 ARG 58 HA 0.02 0.10 0.72 -0.75 4.34 4.43 1cyuA12 ARG 58 HB2 0.07 0.04 0.03 -0.04 1.90 2.00 1cyuA12 ARG 58 HB3 0.02 0.02 -0.58 -0.04 1.80 1.21 1cyuA12 ARG 58 HG2 0.03 0.04 -0.81 -0.04 1.67 0.89 1cyuA12 ARG 58 HG3 0.06 -0.08 -0.02 -0.04 1.67 1.59 1cyuA12 ARG 58 HD2 0.02 -0.17 -0.56 -0.04 3.22 2.47 1cyuA12 ARG 58 HD3 0.04 -0.25 -0.47 -0.04 3.22 2.49 1cyuA12 ALA 59 H 0.09 0.32 0.21 -0.55 8.40 8.48 1cyuA12 ALA 59 HA 0.02 0.30 0.93 -0.75 4.34 4.84 1cyuA12 ALA 59 HB3 0.04 -0.13 -0.22 -0.04 1.41 1.06 1cyuA12 GLY 60 H 0.08 0.08 0.20 -0.55 8.43 8.25 1cyuA12 GLY 60 HA2 0.10 -0.10 0.26 -0.51 4.01 3.77 1cyuA12 GLY 60 HA3 0.08 0.02 1.02 -0.51 4.01 4.63 1cyuA12 ASP 61 H 0.11 0.06 0.21 -0.55 8.40 8.24 1cyuA12 ASP 61 HA 0.06 0.24 0.82 -0.75 4.63 5.00 1cyuA12 ASP 61 HB2 0.17 -0.08 0.09 -0.04 2.71 2.84 1cyuA12 ASP 61 HB3 0.08 0.04 -0.01 -0.04 2.70 2.78 1cyuA12 ASN 62 H 0.07 -0.08 0.15 -0.55 8.53 8.13 1cyuA12 ASN 62 HA 0.04 0.27 0.82 -0.75 4.76 5.13 1cyuA12 ASN 62 HB2 0.04 0.03 0.05 -0.04 2.88 2.96 1cyuA12 ASN 62 HB3 0.04 0.04 0.04 -0.04 2.79 2.87 1cyuA12 ASN 62 HD21 0.06 -0.07 0.16 -0.04 7.03 7.14 1cyuA12 ASN 62 HD22 0.05 0.11 0.14 -0.04 7.74 7.99 1cyuA12 LYS 63 H 0.08 0.00 -0.03 -0.55 8.42 7.92 1cyuA12 LYS 63 HA 0.09 -0.28 0.92 -0.75 4.32 4.29 1cyuA12 LYS 63 HB2 0.06 0.53 0.22 -0.04 1.87 2.64 1cyuA12 LYS 63 HB3 0.06 -0.10 0.18 -0.04 1.79 1.89 1cyuA12 LYS 63 HG2 0.04 0.00 0.08 -0.04 1.46 1.54 1cyuA12 LYS 63 HG3 0.05 -0.04 -0.15 -0.04 1.46 1.28 1cyuA12 LYS 63 HD2 0.05 -0.10 0.16 -0.04 1.69 1.75 1cyuA12 LYS 63 HD3 0.04 0.07 0.21 -0.04 1.68 1.96 1cyuA12 LYS 63 HE2 0.02 0.02 -0.13 -0.04 2.99 2.86 1cyuA12 LYS 63 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1cyuA12 TYR 64 H 0.16 -0.00 0.16 -0.55 8.29 8.06 1cyuA12 TYR 64 HA 0.03 -0.08 0.56 -0.75 4.56 4.32 1cyuA12 TYR 64 HB2 0.03 0.16 -0.12 -0.04 3.06 3.09 1cyuA12 TYR 64 HB3 0.04 -0.14 -0.34 -0.04 2.98 2.49 1cyuA12 TYR 64 HD2 0.04 -0.19 -0.31 -0.04 7.15 6.65 1cyuA12 TYR 64 HE2 0.09 -0.04 -0.10 -0.04 6.85 6.77 1cyuA12 LEU 65 H -0.37 0.31 0.03 -0.55 8.37 7.79 1cyuA12 LEU 65 HA -0.07 0.46 0.93 -0.75 4.35 4.91 1cyuA12 LEU 65 HB2 -0.13 -0.13 -0.03 -0.04 1.64 1.30 1cyuA12 LEU 65 HB3 -0.04 0.32 0.26 -0.04 1.64 2.14 1cyuA12 LEU 65 HG -0.01 0.09 -0.62 -0.04 1.64 1.06 1cyuA12 LEU 65 HD13 -0.05 -0.03 -0.31 -0.04 0.93 0.49 1cyuA12 LEU 65 HD23 0.00 -0.05 -0.03 -0.04 0.89 0.78 1cyuA12 HIS 66 H -0.00 0.38 0.28 -0.55 8.41 8.52 1cyuA12 HIS 66 HA -0.11 -0.12 0.80 -0.75 4.63 4.45 1cyuA12 HIS 66 HB2 -0.02 0.14 -0.43 -0.04 3.26 2.91 1cyuA12 HIS 66 HB3 0.01 -0.05 -0.14 -0.04 3.20 2.98 1cyuA12 HIS 66 HD2 0.18 0.00 -0.13 -0.04 6.97 6.98 1cyuA12 HIS 66 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 1cyuA12 LEU 67 H 0.10 0.46 0.17 -0.55 8.37 8.55 1cyuA12 LEU 67 HA 0.13 0.06 0.17 -0.75 4.35 3.95 1cyuA12 LEU 67 HB2 0.07 0.06 -0.12 -0.04 1.64 1.61 1cyuA12 LEU 67 HB3 0.06 0.07 -0.01 -0.04 1.64 1.72 1cyuA12 LEU 67 HG 0.11 -0.11 -0.36 -0.04 1.64 1.24 1cyuA12 LEU 67 HD13 0.14 0.03 0.01 -0.04 0.93 1.06 1cyuA12 LEU 67 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.83 1cyuA12 LYS 68 H 0.09 0.42 0.02 -0.55 8.42 8.40 1cyuA12 LYS 68 HA -0.02 0.15 1.22 -0.75 4.32 4.92 1cyuA12 LYS 68 HB2 -0.30 0.00 -0.13 -0.04 1.87 1.40 1cyuA12 LYS 68 HB3 -0.07 -0.35 0.21 -0.04 1.79 1.54 1cyuA12 LYS 68 HG2 -0.44 0.21 -0.01 -0.04 1.46 1.18 1cyuA12 LYS 68 HG3 -0.55 -0.01 -0.10 -0.04 1.46 0.76 1cyuA12 LYS 68 HD2 0.01 -0.05 -0.58 -0.04 1.69 1.03 1cyuA12 LYS 68 HD3 -0.18 -0.15 -0.16 -0.04 1.68 1.16 1cyuA12 LYS 68 HE2 -0.01 -0.32 -0.00 -0.04 2.99 2.62 1cyuA12 LYS 68 HE3 -0.21 0.01 -0.10 -0.04 2.99 2.65 1cyuA12 VAL 69 H 0.19 0.07 0.08 -0.55 8.24 8.03 1cyuA12 VAL 69 HA 0.19 0.15 0.87 -0.75 4.13 4.58 1cyuA12 VAL 69 HB 0.36 -0.01 0.08 -0.04 2.12 2.51 1cyuA12 VAL 69 HG13 0.16 0.01 -0.02 -0.04 0.97 1.08 1cyuA12 VAL 69 HG23 0.10 -0.03 -0.03 -0.04 0.95 0.94 1cyuA12 PHE 70 H 0.24 0.45 0.42 -0.55 8.34 8.91 1cyuA12 PHE 70 HA -0.19 0.22 0.91 -0.75 4.62 4.81 1cyuA12 PHE 70 HB2 -0.07 -0.04 -0.19 -0.04 3.15 2.82 1cyuA12 PHE 70 HB3 -0.01 0.10 0.01 -0.04 3.06 3.12 1cyuA12 PHE 70 HD2 -0.13 0.09 -0.27 -0.04 7.28 6.93 1cyuA12 PHE 70 HE2 -0.07 -0.11 -0.36 -0.04 7.38 6.80 1cyuA12 PHE 70 HZ -0.04 0.03 -0.32 -0.04 7.32 6.94 1cyuA12 LYS 71 H 0.22 0.49 -0.08 -0.55 8.42 8.49 1cyuA12 LYS 71 HA -0.09 0.02 0.69 -0.75 4.32 4.19 1cyuA12 LYS 71 HB2 0.28 0.12 0.13 -0.04 1.87 2.35 1cyuA12 LYS 71 HB3 0.05 0.04 0.13 -0.04 1.79 1.97 1cyuA12 LYS 71 HG2 0.16 -0.06 -0.08 -0.04 1.46 1.44 1cyuA12 LYS 71 HG3 0.16 0.01 0.00 -0.04 1.46 1.59 1cyuA12 LYS 71 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 1cyuA12 LYS 71 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.63 1cyuA12 LYS 71 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1cyuA12 LYS 71 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1cyuA12 SER 72 H -0.79 0.27 -0.16 -0.55 8.46 7.23 1cyuA12 SER 72 HA -1.08 -0.12 0.19 -0.75 4.49 2.72 1cyuA12 SER 72 HB2 -0.44 0.09 0.19 -0.04 3.95 3.75 1cyuA12 SER 72 HB3 -0.25 0.03 0.03 -0.04 3.93 3.70 1cyuA12 LEU 73 H -0.07 0.18 0.28 -0.55 8.37 8.22 1cyuA12 LEU 73 HA -0.04 -0.12 0.63 -0.75 4.35 4.07 1cyuA12 LEU 73 HB2 -0.03 0.13 -0.02 -0.04 1.64 1.68 1cyuA12 LEU 73 HB3 0.00 0.05 0.20 -0.04 1.64 1.85 1cyuA12 LEU 73 HG 0.00 -0.18 0.01 -0.04 1.64 1.43 1cyuA12 LEU 73 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 1cyuA12 LEU 73 HD23 0.03 -0.02 0.09 -0.04 0.89 0.95 1cyuA12 PRO 74 HA 0.05 0.02 0.59 -0.51 4.44 4.59 1cyuA12 PRO 74 HB2 0.03 0.03 0.31 -0.04 2.28 2.61 1cyuA12 PRO 74 HB3 0.07 0.04 0.23 -0.04 2.02 2.32 1cyuA12 PRO 74 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1cyuA12 PRO 74 HG3 0.04 0.08 0.08 -0.04 2.03 2.18 1cyuA12 PRO 74 HD2 -0.02 -0.10 0.07 -0.04 3.68 3.58 1cyuA12 PRO 74 HD3 -0.04 0.06 0.06 -0.04 3.65 3.69 1cyuA12 GLY 75 H 0.01 0.48 -0.59 -0.55 8.43 7.78 1cyuA12 GLY 75 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1cyuA12 GLY 75 HA3 0.01 0.17 0.60 -0.51 4.01 4.28 1cyuA12 GLN 76 H 0.00 0.00 -0.85 -0.55 8.47 7.08 1cyuA12 GLN 76 HA -0.00 0.21 0.73 -0.75 4.36 4.54 1cyuA12 GLN 76 HB2 -0.00 0.03 -0.05 -0.04 2.15 2.08 1cyuA12 GLN 76 HB3 -0.01 -0.06 -0.06 -0.04 2.02 1.86 1cyuA12 GLN 76 HG2 -0.01 -0.02 -0.34 -0.04 2.40 1.99 1cyuA12 GLN 76 HG3 -0.01 0.07 -0.10 -0.04 2.39 2.32 1cyuA12 GLN 76 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.89 1cyuA12 GLN 76 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 1cyuA12 ASN 77 H -0.01 -0.15 -0.13 -0.55 8.53 7.69 1cyuA12 ASN 77 HA -0.04 0.11 0.42 -0.75 4.76 4.50 1cyuA12 ASN 77 HB2 -0.01 -0.06 -0.13 -0.04 2.88 2.64 1cyuA12 ASN 77 HB3 -0.01 0.30 -0.04 -0.04 2.79 2.99 1cyuA12 ASN 77 HD21 -0.01 -0.06 -0.00 -0.04 7.03 6.91 1cyuA12 ASN 77 HD22 -0.01 0.06 0.09 -0.04 7.74 7.84 1cyuA12 GLU 78 H -0.06 0.21 -0.10 -0.55 8.60 8.11 1cyuA12 GLU 78 HA -0.03 0.15 0.82 -0.75 4.29 4.47 1cyuA12 GLU 78 HB2 -0.03 -0.10 -0.07 -0.04 2.09 1.85 1cyuA12 GLU 78 HB3 -0.03 0.00 0.15 -0.04 1.99 2.07 1cyuA12 GLU 78 HG2 -0.02 0.07 0.06 -0.04 2.34 2.42 1cyuA12 GLU 78 HG3 -0.02 0.01 -0.23 -0.04 2.34 2.06 1cyuA12 ASP 79 H -0.04 0.09 -0.06 -0.55 8.40 7.84 1cyuA12 ASP 79 HA -0.05 -0.09 0.41 -0.75 4.63 4.14 1cyuA12 ASP 79 HB2 -0.04 -0.06 -0.47 -0.04 2.71 2.10 1cyuA12 ASP 79 HB3 -0.05 0.16 0.19 -0.04 2.70 2.96 1cyuA12 LEU 80 H -0.06 0.01 0.11 -0.55 8.37 7.89 1cyuA12 LEU 80 HA -0.25 0.01 0.60 -0.75 4.35 3.95 1cyuA12 LEU 80 HB2 -0.08 0.23 0.42 -0.04 1.64 2.17 1cyuA12 LEU 80 HB3 -0.06 -0.02 0.17 -0.04 1.64 1.70 1cyuA12 LEU 80 HG -0.04 0.06 -0.13 -0.04 1.64 1.49 1cyuA12 LEU 80 HD13 0.03 0.02 0.04 -0.04 0.93 0.97 1cyuA12 LEU 80 HD23 -0.02 -0.01 0.06 -0.04 0.89 0.87 1cyuA12 VAL 81 H -0.08 0.45 0.43 -0.55 8.24 8.49 1cyuA12 VAL 81 HA -0.00 0.05 0.44 -0.75 4.13 3.86 1cyuA12 VAL 81 HB -0.27 -0.10 -0.40 -0.04 2.12 1.31 1cyuA12 VAL 81 HG13 0.29 -0.05 -0.12 -0.04 0.97 1.04 1cyuA12 VAL 81 HG23 -0.02 0.01 0.15 -0.04 0.95 1.05 1cyuA12 LEU 82 H 0.09 0.21 0.07 -0.55 8.37 8.19 1cyuA12 LEU 82 HA 0.16 0.29 1.07 -0.75 4.35 5.12 1cyuA12 LEU 82 HB2 0.08 -0.06 0.10 -0.04 1.64 1.72 1cyuA12 LEU 82 HB3 0.18 0.20 0.35 -0.04 1.64 2.32 1cyuA12 LEU 82 HG 0.14 0.28 0.31 -0.04 1.64 2.33 1cyuA12 LEU 82 HD13 0.09 -0.14 -0.15 -0.04 0.93 0.69 1cyuA12 LEU 82 HD23 0.09 -0.01 0.02 -0.04 0.89 0.95 1cyuA12 THR 83 H 0.15 0.15 0.02 -0.55 8.28 8.06 1cyuA12 THR 83 HA 0.25 0.07 0.38 -0.75 4.39 4.33 1cyuA12 THR 83 HB -0.06 0.01 -0.03 -0.04 4.32 4.21 1cyuA12 THR 83 HG23 0.05 0.01 0.08 -0.04 1.22 1.31 1cyuA12 GLY 84 H 0.10 0.07 -0.66 -0.55 8.43 7.38 1cyuA12 GLY 84 HA2 -0.34 0.24 0.82 -0.51 4.01 4.22 1cyuA12 GLY 84 HA3 -0.07 -0.11 0.14 -0.51 4.01 3.46 1cyuA12 TYR 85 H -0.39 0.18 -0.03 -0.55 8.29 7.50 1cyuA12 TYR 85 HA 0.06 0.02 0.62 -0.75 4.56 4.50 1cyuA12 TYR 85 HB2 0.03 -0.05 0.03 -0.04 3.06 3.03 1cyuA12 TYR 85 HB3 0.03 0.17 0.25 -0.04 2.98 3.39 1cyuA12 TYR 85 HD2 0.02 0.22 -0.31 -0.04 7.15 7.04 1cyuA12 TYR 85 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.74 1cyuA12 GLN 86 H 0.11 0.34 0.40 -0.55 8.47 8.77 1cyuA12 GLN 86 HA 0.11 0.09 0.72 -0.75 4.36 4.53 1cyuA12 GLN 86 HB2 0.11 -0.06 -0.03 -0.04 2.15 2.12 1cyuA12 GLN 86 HB3 0.08 0.08 0.02 -0.04 2.02 2.16 1cyuA12 GLN 86 HG2 -0.06 0.19 -0.02 -0.04 2.40 2.48 1cyuA12 GLN 86 HG3 0.04 -0.00 -0.03 -0.04 2.39 2.35 1cyuA12 GLN 86 HE21 0.08 -0.05 0.06 -0.04 6.97 7.02 1cyuA12 GLN 86 HE22 0.03 0.11 0.13 -0.04 7.69 7.92 1cyuA12 VAL 87 H 0.08 0.13 0.13 -0.55 8.24 8.02 1cyuA12 VAL 87 HA 0.04 0.16 0.75 -0.75 4.13 4.32 1cyuA12 VAL 87 HB 0.05 0.04 0.09 -0.04 2.12 2.27 1cyuA12 VAL 87 HG13 0.05 0.05 0.09 -0.04 0.97 1.13 1cyuA12 VAL 87 HG23 0.03 0.03 0.08 -0.04 0.95 1.06 1cyuA12 ASP 88 H 0.05 0.15 0.10 -0.55 8.40 8.15 1cyuA12 ASP 88 HA 0.10 0.45 0.76 -0.75 4.63 5.19 1cyuA12 ASP 88 HB2 0.07 -0.36 0.25 -0.04 2.71 2.64 1cyuA12 ASP 88 HB3 0.04 0.15 -0.35 -0.04 2.70 2.49 1cyuA12 LYS 89 H 0.07 0.03 0.24 -0.55 8.42 8.21 1cyuA12 LYS 89 HA 0.04 0.05 0.33 -0.75 4.32 3.99 1cyuA12 LYS 89 HB2 0.04 -0.03 -0.33 -0.04 1.87 1.52 1cyuA12 LYS 89 HB3 0.04 0.06 0.42 -0.04 1.79 2.27 1cyuA12 LYS 89 HG2 0.03 0.05 0.08 -0.04 1.46 1.57 1cyuA12 LYS 89 HG3 0.03 -0.03 0.05 -0.04 1.46 1.46 1cyuA12 LYS 89 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 1cyuA12 LYS 89 HD3 0.03 0.03 0.03 -0.04 1.68 1.72 1cyuA12 LYS 89 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1cyuA12 LYS 89 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 1cyuA12 ASN 90 H 0.08 -0.07 0.24 -0.55 8.53 8.23 1cyuA12 ASN 90 HA 0.06 0.08 0.35 -0.75 4.76 4.49 1cyuA12 ASN 90 HB2 0.02 -0.00 0.25 -0.04 2.88 3.10 1cyuA12 ASN 90 HB3 0.04 0.08 0.16 -0.04 2.79 3.03 1cyuA12 ASN 90 HD21 0.03 0.00 -0.19 -0.04 7.03 6.83 1cyuA12 ASN 90 HD22 0.03 -0.07 -0.24 -0.04 7.74 7.42 1cyuA12 LYS 91 H 0.08 -0.14 -0.74 -0.55 8.42 7.07 1cyuA12 LYS 91 HA 0.04 0.25 0.88 -0.75 4.32 4.73 1cyuA12 LYS 91 HB2 0.06 -0.07 -0.02 -0.04 1.87 1.81 1cyuA12 LYS 91 HB3 0.04 -0.01 0.04 -0.04 1.79 1.82 1cyuA12 LYS 91 HG2 0.04 0.11 -0.05 -0.04 1.46 1.52 1cyuA12 LYS 91 HG3 0.06 -0.22 -0.32 -0.04 1.46 0.93 1cyuA12 LYS 91 HD2 0.04 0.10 0.22 -0.04 1.69 2.01 1cyuA12 LYS 91 HD3 0.05 -0.11 0.05 -0.04 1.68 1.63 1cyuA12 LYS 91 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 1cyuA12 LYS 91 HE3 0.03 -0.02 0.06 -0.04 2.99 3.02 1cyuA12 ASP 92 H 0.14 0.05 -0.05 -0.55 8.40 7.99 1cyuA12 ASP 92 HA 0.11 0.15 0.42 -0.75 4.63 4.55 1cyuA12 ASP 92 HB2 0.15 -0.09 0.00 -0.04 2.71 2.74 1cyuA12 ASP 92 HB3 0.36 0.27 -0.04 -0.04 2.70 3.26 1cyuA12 ASP 93 H 0.06 -0.05 -1.06 -0.55 8.40 6.80 1cyuA12 ASP 93 HA -0.60 0.03 0.28 -0.75 4.63 3.58 1cyuA12 ASP 93 HB2 -0.02 -0.14 -0.11 -0.04 2.71 2.40 1cyuA12 ASP 93 HB3 -0.05 0.08 -0.02 -0.04 2.70 2.66 1cyuA12 GLU 94 H -0.47 0.19 0.21 -0.55 8.60 7.98 1cyuA12 GLU 94 HA -0.08 0.16 0.73 -0.75 4.29 4.34 1cyuA12 GLU 94 HB2 -0.03 0.05 0.02 -0.04 2.09 2.08 1cyuA12 GLU 94 HB3 -0.04 0.10 -0.04 -0.04 1.99 1.96 1cyuA12 GLU 94 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.24 1cyuA12 GLU 94 HG3 -0.03 0.06 -0.18 -0.04 2.34 2.15 1cyuA12 LEU 95 H -0.04 0.10 0.11 -0.55 8.37 7.99 1cyuA12 LEU 95 HA -0.05 0.07 0.56 -0.75 4.35 4.17 1cyuA12 LEU 95 HB2 -0.01 -0.02 0.13 -0.04 1.64 1.70 1cyuA12 LEU 95 HB3 0.02 0.08 -0.02 -0.04 1.64 1.67 1cyuA12 LEU 95 HG -0.03 0.00 0.04 -0.04 1.64 1.61 1cyuA12 LEU 95 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.81 1cyuA12 LEU 95 HD23 0.00 -0.00 0.00 -0.04 0.89 0.86 1cyuA12 THR 96 H -0.02 0.13 0.19 -0.55 8.28 8.02 1cyuA12 THR 96 HA 0.02 0.18 0.88 -0.75 4.39 4.72 1cyuA12 THR 96 HB 0.01 -0.15 0.12 -0.04 4.32 4.26 1cyuA12 THR 96 HG23 -0.01 0.04 -0.18 -0.04 1.22 1.03 1cyuA12 GLY 97 H 0.02 -0.05 0.11 -0.55 8.43 7.97 1cyuA12 GLY 97 HA2 -0.05 -0.03 0.35 -0.51 4.01 3.76 1cyuA12 GLY 97 HA3 -0.07 0.28 0.88 -0.51 4.01 4.58 1cyuA12 PHE 98 H 0.04 -0.02 0.07 -0.55 8.34 7.87 1cyuA12 PHE 98 HA -0.02 0.15 0.17 -0.75 4.62 4.17 1cyuA12 PHE 98 HB2 -0.03 0.03 -0.73 -0.04 3.15 2.38 1cyuA12 PHE 98 HB3 -0.03 -0.04 -0.07 -0.04 3.06 2.87 1cyuA12 PHE 98 HD2 -0.02 -0.02 -0.07 -0.04 7.28 7.13 1cyuA12 PHE 98 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 1cyuA12 PHE 98 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.25