============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 9 0.900 -21.549 10.571 4.024 -99.200 -91.000 PHE 11 1.000 -19.957 0.960 -0.462 -99.200 -91.000 PHE 14 1.000 -25.052 3.278 1.145 -99.200 -91.000 PHE 21 1.000 -25.861 -4.079 5.809 -99.200 -91.000 PHE 37 1.000 -21.584 1.256 -6.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uucA16 LYS 1 HA -0.00 0.00 0.19 -0.75 4.32 3.75 1uucA16 LYS 1 HB2 -0.00 -0.12 0.10 -0.04 1.87 1.81 1uucA16 LYS 1 HB3 -0.00 0.00 -0.04 -0.04 1.79 1.71 1uucA16 LYS 1 HG2 -0.00 0.02 0.03 -0.04 1.46 1.46 1uucA16 LYS 1 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 1uucA16 LYS 1 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1uucA16 LYS 1 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 1uucA16 LYS 1 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1uucA16 LYS 1 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1uucA16 ASN 2 H -0.00 0.16 0.09 -0.55 8.53 8.23 1uucA16 ASN 2 HA -0.00 0.22 0.95 -0.75 4.76 5.17 1uucA16 ASN 2 HB2 -0.00 -0.04 0.16 -0.04 2.88 2.96 1uucA16 ASN 2 HB3 -0.00 -0.08 0.07 -0.04 2.79 2.74 1uucA16 ASN 2 HD21 -0.00 0.06 -0.03 -0.04 7.03 7.02 1uucA16 ASN 2 HD22 -0.00 -0.03 -0.00 -0.04 7.74 7.67 1uucA16 GLU 3 H -0.00 0.27 0.14 -0.55 8.60 8.46 1uucA16 GLU 3 HA -0.01 0.10 0.33 -0.75 4.29 3.95 1uucA16 GLU 3 HB2 -0.00 0.08 0.15 -0.04 2.09 2.28 1uucA16 GLU 3 HB3 -0.00 -0.02 0.07 -0.04 1.99 1.99 1uucA16 GLU 3 HG2 -0.00 -0.06 -0.06 -0.04 2.34 2.17 1uucA16 GLU 3 HG3 -0.01 0.04 0.07 -0.04 2.34 2.40 1uucA16 ASP 4 H -0.00 0.05 -0.53 -0.55 8.40 7.37 1uucA16 ASP 4 HA 0.00 0.01 0.37 -0.75 4.63 4.25 1uucA16 ASP 4 HB2 0.00 0.04 -0.00 -0.04 2.71 2.71 1uucA16 ASP 4 HB3 0.00 -0.01 -0.01 -0.04 2.70 2.65 1uucA16 GLN 5 H 0.00 0.75 -0.11 -0.55 8.47 8.57 1uucA16 GLN 5 HA 0.01 0.00 0.38 -0.75 4.36 3.99 1uucA16 GLN 5 HB2 0.00 -0.09 0.16 -0.04 2.15 2.18 1uucA16 GLN 5 HB3 0.00 0.10 0.05 -0.04 2.02 2.13 1uucA16 GLN 5 HG2 0.01 -0.04 -0.09 -0.04 2.40 2.25 1uucA16 GLN 5 HG3 0.00 -0.02 0.06 -0.04 2.39 2.40 1uucA16 GLN 5 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.96 1uucA16 GLN 5 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1uucA16 GLU 6 H 0.00 0.35 -0.28 -0.55 8.60 8.13 1uucA16 GLU 6 HA 0.02 0.04 0.41 -0.75 4.29 4.00 1uucA16 GLU 6 HB2 -0.01 0.17 0.16 -0.04 2.09 2.38 1uucA16 GLU 6 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.91 1uucA16 GLU 6 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 1uucA16 GLU 6 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.31 1uucA16 MET 7 H 0.01 0.33 -0.21 -0.55 8.47 8.05 1uucA16 MET 7 HA 0.01 0.01 0.39 -0.75 4.52 4.17 1uucA16 MET 7 HB2 0.01 0.23 0.14 -0.04 2.15 2.49 1uucA16 MET 7 HB3 0.01 -0.11 0.08 -0.04 2.03 1.97 1uucA16 MET 7 HG2 -0.00 0.00 0.05 -0.04 2.63 2.64 1uucA16 MET 7 HG3 0.00 0.09 0.08 -0.04 2.56 2.69 1uucA16 MET 7 HE3 0.01 0.05 0.07 -0.04 2.10 2.18 1uucA16 CYS 8 H 0.03 0.40 -0.49 -0.55 8.50 7.90 1uucA16 CYS 8 HA 0.10 0.01 0.51 -0.75 4.58 4.45 1uucA16 CYS 8 HB2 0.02 -0.08 0.07 -0.04 2.97 2.94 1uucA16 CYS 8 HB3 0.02 0.27 0.12 -0.04 2.97 3.34 1uucA16 HIS 9 H 0.10 0.40 -0.15 -0.55 8.41 8.22 1uucA16 HIS 9 HA -0.06 0.02 0.36 -0.75 4.63 4.20 1uucA16 HIS 9 HB2 -0.04 -0.02 0.15 -0.04 3.26 3.31 1uucA16 HIS 9 HB3 -0.05 0.24 0.23 -0.04 3.20 3.58 1uucA16 HIS 9 HD2 -0.04 0.01 -0.01 -0.04 6.97 6.89 1uucA16 HIS 9 HE1 -0.08 -0.00 -0.08 -0.04 7.75 7.54 1uucA16 GLU 10 H 0.10 0.27 -0.20 -0.55 8.60 8.23 1uucA16 GLU 10 HA -0.17 0.02 0.37 -0.75 4.29 3.75 1uucA16 GLU 10 HB2 -0.10 0.11 0.11 -0.04 2.09 2.18 1uucA16 GLU 10 HB3 -0.15 -0.01 0.01 -0.04 1.99 1.80 1uucA16 GLU 10 HG2 0.04 -0.00 0.04 -0.04 2.34 2.38 1uucA16 GLU 10 HG3 0.04 0.04 0.07 -0.04 2.34 2.45 1uucA16 PHE 11 H -0.01 0.25 -0.24 -0.55 8.34 7.79 1uucA16 PHE 11 HA -0.05 0.04 0.45 -0.75 4.62 4.31 1uucA16 PHE 11 HB2 -0.06 0.02 0.15 -0.04 3.15 3.22 1uucA16 PHE 11 HB3 -0.03 -0.01 -0.07 -0.04 3.06 2.90 1uucA16 PHE 11 HD2 0.09 0.00 -0.19 -0.04 7.28 7.15 1uucA16 PHE 11 HE2 -0.02 0.08 0.01 -0.04 7.38 7.41 1uucA16 PHE 11 HZ 0.16 0.02 -0.02 -0.04 7.32 7.44 1uucA16 GLN 12 H -0.14 0.55 -0.24 -0.55 8.47 8.09 1uucA16 GLN 12 HA -0.06 -0.02 0.40 -0.75 4.36 3.93 1uucA16 GLN 12 HB2 -0.10 -0.03 0.01 -0.04 2.15 1.99 1uucA16 GLN 12 HB3 -0.31 0.12 0.16 -0.04 2.02 1.96 1uucA16 GLN 12 HG2 -0.14 -0.00 -0.09 -0.04 2.40 2.13 1uucA16 GLN 12 HG3 -0.08 -0.03 0.04 -0.04 2.39 2.27 1uucA16 GLN 12 HE21 -0.05 -0.02 -0.03 -0.04 6.97 6.84 1uucA16 GLN 12 HE22 -0.07 -0.01 -0.03 -0.04 7.69 7.55 1uucA16 ALA 13 H -0.48 0.44 -0.19 -0.55 8.40 7.62 1uucA16 ALA 13 HA -0.16 0.04 0.52 -0.75 4.34 3.98 1uucA16 ALA 13 HB3 -0.37 0.01 0.11 -0.04 1.41 1.12 1uucA16 PHE 14 H -0.39 0.25 -0.35 -0.55 8.34 7.30 1uucA16 PHE 14 HA 0.14 0.05 0.54 -0.75 4.62 4.60 1uucA16 PHE 14 HB2 0.25 0.11 0.17 -0.04 3.15 3.63 1uucA16 PHE 14 HB3 0.26 -0.07 0.23 -0.04 3.06 3.44 1uucA16 PHE 14 HD2 -0.23 0.02 -0.09 -0.04 7.28 6.94 1uucA16 PHE 14 HE2 -0.19 -0.08 -0.09 -0.04 7.38 6.98 1uucA16 PHE 14 HZ -0.05 -0.09 -0.03 -0.04 7.32 7.11 1uucA16 MET 15 H 0.01 0.27 -0.79 -0.55 8.47 7.42 1uucA16 MET 15 HA -0.19 0.11 0.74 -0.75 4.52 4.42 1uucA16 MET 15 HB2 -0.06 0.38 0.15 -0.04 2.15 2.59 1uucA16 MET 15 HB3 -0.08 -0.15 -0.12 -0.04 2.03 1.64 1uucA16 MET 15 HG2 -0.12 -0.04 -0.61 -0.04 2.63 1.83 1uucA16 MET 15 HG3 -0.04 -0.00 -0.11 -0.04 2.56 2.36 1uucA16 MET 15 HE3 -0.07 -0.02 -0.28 -0.04 2.10 1.68 1uucA16 LYS 16 H -0.44 0.89 0.42 -0.55 8.42 8.73 1uucA16 LYS 16 HA -0.05 0.11 0.77 -0.75 4.32 4.40 1uucA16 LYS 16 HB2 0.13 0.13 -0.24 -0.04 1.87 1.85 1uucA16 LYS 16 HB3 -0.39 -0.02 0.02 -0.04 1.79 1.36 1uucA16 LYS 16 HG2 0.09 -0.05 -0.06 -0.04 1.46 1.41 1uucA16 LYS 16 HG3 0.13 0.02 0.09 -0.04 1.46 1.66 1uucA16 LYS 16 HD2 0.49 0.03 -0.03 -0.04 1.69 2.15 1uucA16 LYS 16 HD3 0.50 -0.02 -0.06 -0.04 1.68 2.07 1uucA16 LYS 16 HE2 0.12 -0.03 -0.00 -0.04 2.99 3.03 1uucA16 LYS 16 HE3 0.13 0.01 0.00 -0.04 2.99 3.09 1uucA16 ASN 17 H -0.01 0.20 0.14 -0.55 8.53 8.31 1uucA16 ASN 17 HA -0.01 0.03 0.34 -0.75 4.76 4.36 1uucA16 ASN 17 HB2 -0.01 0.16 -0.13 -0.04 2.88 2.85 1uucA16 ASN 17 HB3 0.00 0.01 0.19 -0.04 2.79 2.95 1uucA16 ASN 17 HD21 0.08 0.00 -0.04 -0.04 7.03 7.04 1uucA16 ASN 17 HD22 0.10 0.04 -0.12 -0.04 7.74 7.72 1uucA16 GLY 18 H -0.07 0.02 -0.57 -0.55 8.43 7.26 1uucA16 GLY 18 HA2 -0.06 -0.01 0.18 -0.51 4.01 3.61 1uucA16 GLY 18 HA3 -0.04 0.09 0.47 -0.51 4.01 4.02 1uucA16 LYS 19 H -0.18 0.59 -0.16 -0.55 8.42 8.12 1uucA16 LYS 19 HA -0.11 0.15 0.92 -0.75 4.32 4.53 1uucA16 LYS 19 HB2 -0.08 0.04 -0.11 -0.04 1.87 1.67 1uucA16 LYS 19 HB3 -0.29 -0.00 0.05 -0.04 1.79 1.50 1uucA16 LYS 19 HG2 -0.08 -0.02 0.03 -0.04 1.46 1.34 1uucA16 LYS 19 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.38 1uucA16 LYS 19 HD2 0.10 -0.02 -0.08 -0.04 1.69 1.65 1uucA16 LYS 19 HD3 0.03 0.01 -0.25 -0.04 1.68 1.43 1uucA16 LYS 19 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.98 1uucA16 LYS 19 HE3 0.12 -0.04 -0.03 -0.04 2.99 3.00 1uucA16 LEU 20 H -0.11 0.15 0.11 -0.55 8.37 7.98 1uucA16 LEU 20 HA -0.11 0.13 0.64 -0.75 4.35 4.26 1uucA16 LEU 20 HB2 -0.07 0.01 -0.03 -0.04 1.64 1.51 1uucA16 LEU 20 HB3 -0.08 -0.05 0.11 -0.04 1.64 1.59 1uucA16 LEU 20 HG 0.03 0.02 -0.66 -0.04 1.64 0.99 1uucA16 LEU 20 HD13 0.31 -0.04 -0.11 -0.04 0.93 1.05 1uucA16 LEU 20 HD23 -0.43 -0.04 -0.08 -0.04 0.89 0.31 1uucA16 PHE 21 H 0.06 0.52 0.11 -0.55 8.34 8.48 1uucA16 PHE 21 HA 0.10 0.01 0.59 -0.75 4.62 4.56 1uucA16 PHE 21 HB2 0.18 0.13 0.28 -0.04 3.15 3.70 1uucA16 PHE 21 HB3 0.08 -0.10 0.03 -0.04 3.06 3.03 1uucA16 PHE 21 HD2 0.08 0.02 -0.02 -0.04 7.28 7.32 1uucA16 PHE 21 HE2 0.04 -0.03 -0.08 -0.04 7.38 7.27 1uucA16 PHE 21 HZ 0.03 -0.05 -0.06 -0.04 7.32 7.20 1uucA16 CYS 22 H 0.26 0.13 0.08 -0.55 8.50 8.43 1uucA16 CYS 22 HA 0.58 0.19 0.84 -0.75 4.58 5.43 1uucA16 CYS 22 HB2 0.07 0.05 0.01 -0.04 2.97 3.06 1uucA16 CYS 22 HB3 0.13 -0.04 0.21 -0.04 2.97 3.23 1uucA16 PRO 23 HA 0.04 0.06 0.41 -0.51 4.44 4.44 1uucA16 PRO 23 HB2 -0.08 0.02 -0.10 -0.04 2.28 2.09 1uucA16 PRO 23 HB3 -0.06 0.02 0.02 -0.04 2.02 1.96 1uucA16 PRO 23 HG2 -0.13 -0.02 -0.10 -0.04 2.03 1.74 1uucA16 PRO 23 HG3 -0.18 0.06 -0.04 -0.04 2.03 1.83 1uucA16 PRO 23 HD2 0.36 0.32 0.01 -0.04 3.68 4.32 1uucA16 PRO 23 HD3 0.24 -0.03 -0.61 -0.04 3.65 3.21 1uucA16 GLN 24 H -0.03 0.13 0.09 -0.55 8.47 8.11 1uucA16 GLN 24 HA -0.10 0.13 0.73 -0.75 4.36 4.37 1uucA16 GLN 24 HB2 -0.07 -0.03 0.15 -0.04 2.15 2.16 1uucA16 GLN 24 HB3 -0.11 0.04 -0.05 -0.04 2.02 1.86 1uucA16 GLN 24 HG2 -0.01 0.04 -0.04 -0.04 2.40 2.35 1uucA16 GLN 24 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.30 1uucA16 GLN 24 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 1uucA16 GLN 24 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1uucA16 ASP 25 H -0.73 0.17 0.06 -0.55 8.40 7.36 1uucA16 ASP 25 HA -0.20 0.04 0.51 -0.75 4.63 4.23 1uucA16 ASP 25 HB2 -0.11 0.03 0.04 -0.04 2.71 2.62 1uucA16 ASP 25 HB3 -1.27 0.05 0.10 -0.04 2.70 1.54 1uucA16 LYS 26 H -0.13 0.13 0.17 -0.55 8.42 8.04 1uucA16 LYS 26 HA -0.12 0.07 0.32 -0.75 4.32 3.84 1uucA16 LYS 26 HB2 -0.06 -0.04 0.09 -0.04 1.87 1.81 1uucA16 LYS 26 HB3 -0.06 0.01 0.04 -0.04 1.79 1.74 1uucA16 LYS 26 HG2 -0.07 0.02 0.03 -0.04 1.46 1.40 1uucA16 LYS 26 HG3 -0.08 0.02 0.11 -0.04 1.46 1.47 1uucA16 LYS 26 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.62 1uucA16 LYS 26 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.61 1uucA16 LYS 26 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.92 1uucA16 LYS 26 HE3 -0.05 0.03 0.03 -0.04 2.99 2.95 1uucA16 LYS 27 H -0.09 -0.03 -0.27 -0.55 8.42 7.47 1uucA16 LYS 27 HA -0.03 0.14 0.54 -0.75 4.32 4.22 1uucA16 LYS 27 HB2 0.01 -0.08 0.05 -0.04 1.87 1.82 1uucA16 LYS 27 HB3 0.03 0.07 -0.07 -0.04 1.79 1.78 1uucA16 LYS 27 HG2 0.00 0.05 -0.00 -0.04 1.46 1.47 1uucA16 LYS 27 HG3 -0.02 -0.07 -0.05 -0.04 1.46 1.28 1uucA16 LYS 27 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 1uucA16 LYS 27 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 1uucA16 LYS 27 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.89 1uucA16 LYS 27 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 1uucA16 PRO 28 HA 0.00 0.05 0.43 -0.51 4.44 4.41 1uucA16 PRO 28 HB2 0.03 -0.03 -0.08 -0.04 2.28 2.16 1uucA16 PRO 28 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 1uucA16 PRO 28 HG2 0.02 -0.02 0.11 -0.04 2.03 2.10 1uucA16 PRO 28 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1uucA16 PRO 28 HD2 0.00 0.02 0.24 -0.04 3.68 3.90 1uucA16 PRO 28 HD3 -0.02 0.32 0.29 -0.04 3.65 4.20 1uucA16 ILE 29 H 0.22 0.15 0.08 -0.55 8.25 8.15 1uucA16 ILE 29 HA 0.12 0.23 0.90 -0.75 4.18 4.68 1uucA16 ILE 29 HB 0.51 -0.03 0.17 -0.04 1.89 2.50 1uucA16 ILE 29 HG12 0.23 0.14 -0.26 -0.04 1.49 1.56 1uucA16 ILE 29 HG13 0.18 -0.00 -0.03 -0.04 1.21 1.32 1uucA16 ILE 29 HG23 0.04 -0.09 -0.12 -0.04 0.93 0.72 1uucA16 ILE 29 HD13 0.07 -0.00 0.02 -0.04 0.88 0.92 1uucA16 GLN 30 H 0.06 0.25 0.08 -0.55 8.47 8.32 1uucA16 GLN 30 HA 0.06 0.08 0.78 -0.75 4.36 4.53 1uucA16 GLN 30 HB2 0.04 0.02 0.06 -0.04 2.15 2.22 1uucA16 GLN 30 HB3 0.03 -0.01 0.21 -0.04 2.02 2.22 1uucA16 GLN 30 HG2 0.03 0.04 -0.14 -0.04 2.40 2.29 1uucA16 GLN 30 HG3 0.03 0.03 -0.01 -0.04 2.39 2.40 1uucA16 GLN 30 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 1uucA16 GLN 30 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 1uucA16 SER 31 H 0.06 0.26 0.38 -0.55 8.46 8.61 1uucA16 SER 31 HA 0.02 0.12 0.55 -0.75 4.49 4.43 1uucA16 SER 31 HB2 0.01 -0.03 0.12 -0.04 3.95 4.02 1uucA16 SER 31 HB3 0.04 -0.13 0.10 -0.04 3.93 3.90 1uucA16 LEU 32 H 0.01 0.10 0.18 -0.55 8.37 8.11 1uucA16 LEU 32 HA 0.01 0.27 0.82 -0.75 4.35 4.70 1uucA16 LEU 32 HB2 0.01 0.06 0.12 -0.04 1.64 1.78 1uucA16 LEU 32 HB3 0.01 0.07 0.05 -0.04 1.64 1.73 1uucA16 LEU 32 HG 0.01 -0.11 0.06 -0.04 1.64 1.56 1uucA16 LEU 32 HD13 0.00 0.01 -0.06 -0.04 0.93 0.85 1uucA16 LEU 32 HD23 0.01 -0.00 0.04 -0.04 0.89 0.89 1uucA16 ASP 33 H 0.01 -0.02 -0.04 -0.55 8.40 7.81 1uucA16 ASP 33 HA 0.01 0.22 0.55 -0.75 4.63 4.65 1uucA16 ASP 33 HB2 0.01 -0.14 0.04 -0.04 2.71 2.58 1uucA16 ASP 33 HB3 0.01 0.10 0.11 -0.04 2.70 2.88 1uucA16 GLY 34 H 0.02 0.11 -0.77 -0.55 8.43 7.25 1uucA16 GLY 34 HA2 0.02 0.05 0.19 -0.51 4.01 3.76 1uucA16 GLY 34 HA3 0.02 0.17 0.55 -0.51 4.01 4.24 1uucA16 ILE 35 H 0.03 -0.12 -0.33 -0.55 8.25 7.28 1uucA16 ILE 35 HA 0.04 0.30 0.85 -0.75 4.18 4.62 1uucA16 ILE 35 HB 0.04 -0.21 -0.15 -0.04 1.89 1.53 1uucA16 ILE 35 HG12 0.03 0.13 -0.23 -0.04 1.49 1.38 1uucA16 ILE 35 HG13 0.02 0.04 -0.53 -0.04 1.21 0.70 1uucA16 ILE 35 HG23 0.06 0.02 -0.10 -0.04 0.93 0.88 1uucA16 ILE 35 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.71 1uucA16 MET 36 H 0.08 0.25 0.14 -0.55 8.47 8.39 1uucA16 MET 36 HA 0.09 0.12 1.12 -0.75 4.52 5.10 1uucA16 MET 36 HB2 0.08 -0.01 0.24 -0.04 2.15 2.43 1uucA16 MET 36 HB3 0.09 0.04 0.08 -0.04 2.03 2.20 1uucA16 MET 36 HG2 0.05 0.03 -0.05 -0.04 2.63 2.62 1uucA16 MET 36 HG3 0.05 -0.01 -0.13 -0.04 2.56 2.42 1uucA16 MET 36 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 1uucA16 PHE 37 H 0.14 0.23 0.20 -0.55 8.34 8.36 1uucA16 PHE 37 HA 0.08 -0.01 0.45 -0.75 4.62 4.38 1uucA16 PHE 37 HB2 0.04 -0.24 0.09 -0.04 3.15 3.00 1uucA16 PHE 37 HB3 0.05 0.27 0.26 -0.04 3.06 3.60 1uucA16 PHE 37 HD2 0.07 0.02 -0.11 -0.04 7.28 7.22 1uucA16 PHE 37 HE2 0.09 0.09 -0.02 -0.04 7.38 7.50 1uucA16 PHE 37 HZ -0.09 0.08 -0.04 -0.04 7.32 7.23 1uucA16 ILE 38 H 0.35 0.94 0.19 -0.55 8.25 9.18 1uucA16 ILE 38 HA 0.32 0.11 0.33 -0.75 4.18 4.18 1uucA16 ILE 38 HB 0.12 -0.10 -0.01 -0.04 1.89 1.86 1uucA16 ILE 38 HG12 0.20 0.16 0.21 -0.04 1.49 2.02 1uucA16 ILE 38 HG13 0.12 0.02 0.08 -0.04 1.21 1.39 1uucA16 ILE 38 HG23 0.08 0.01 -0.03 -0.04 0.93 0.95 1uucA16 ILE 38 HD13 0.29 0.00 0.05 -0.04 0.88 1.18 1uucA16 ASN 39 H 0.07 -0.03 -1.06 -0.55 8.53 6.96 1uucA16 ASN 39 HA 0.01 0.10 0.29 -0.75 4.76 4.41 1uucA16 ASN 39 HB2 0.03 -0.01 -0.09 -0.04 2.88 2.77 1uucA16 ASN 39 HB3 0.01 -0.03 0.02 -0.04 2.79 2.75 1uucA16 ASN 39 HD21 0.00 0.11 -0.03 -0.04 7.03 7.08 1uucA16 ASN 39 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 1uucA16 LYS 40 H -0.05 0.22 -0.02 -0.55 8.42 8.01 1uucA16 LYS 40 HA 0.05 -0.04 0.30 -0.75 4.32 3.88 1uucA16 LYS 40 HB2 -0.13 0.11 0.07 -0.04 1.87 1.88 1uucA16 LYS 40 HB3 0.18 0.10 0.03 -0.04 1.79 2.06 1uucA16 LYS 40 HG2 -0.02 -0.06 0.07 -0.04 1.46 1.41 1uucA16 LYS 40 HG3 -0.12 -0.10 0.13 -0.04 1.46 1.32 1uucA16 LYS 40 HD2 -0.35 0.04 0.04 -0.04 1.69 1.38 1uucA16 LYS 40 HD3 -0.10 0.10 0.07 -0.04 1.68 1.71 1uucA16 LYS 40 HE2 -0.03 -0.10 -0.00 -0.04 2.99 2.82 1uucA16 LYS 40 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 1uucA16 CYS 41 H 0.08 0.24 -0.58 -0.55 8.50 7.69 1uucA16 CYS 41 HA -1.63 0.07 0.54 -0.75 4.58 2.80 1uucA16 CYS 41 HB2 0.14 -0.03 0.05 -0.04 2.97 3.10 1uucA16 CYS 41 HB3 -0.09 0.09 0.07 -0.04 2.97 2.99 1uucA16 ALA 42 H -0.07 0.61 0.20 -0.55 8.40 8.60 1uucA16 ALA 42 HA -0.09 0.07 0.51 -0.75 4.34 4.08 1uucA16 ALA 42 HB3 -0.02 -0.04 0.07 -0.04 1.41 1.38 1uucA16 THR 43 H -0.06 0.81 -0.16 -0.55 8.28 8.32 1uucA16 THR 43 HA -0.04 0.16 0.79 -0.75 4.39 4.55 1uucA16 THR 43 HB -0.01 -0.03 -0.08 -0.04 4.32 4.16 1uucA16 THR 43 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.04 1uucA16 CYS 44 H -0.06 0.61 0.04 -0.55 8.50 8.53 1uucA16 CYS 44 HA -0.02 -0.05 0.40 -0.75 4.58 4.16 1uucA16 CYS 44 HB2 0.11 0.01 0.24 -0.04 2.97 3.28 1uucA16 CYS 44 HB3 -0.18 0.08 0.20 -0.04 2.97 3.03 1uucA16 LYS 45 H -0.18 0.41 -0.37 -0.55 8.42 7.71 1uucA16 LYS 45 HA -0.11 0.03 0.34 -0.75 4.32 3.82 1uucA16 LYS 45 HB2 -0.18 0.19 0.14 -0.04 1.87 1.98 1uucA16 LYS 45 HB3 -0.10 0.03 -0.01 -0.04 1.79 1.66 1uucA16 LYS 45 HG2 -0.07 -0.03 -0.08 -0.04 1.46 1.24 1uucA16 LYS 45 HG3 -0.09 -0.02 0.06 -0.04 1.46 1.37 1uucA16 LYS 45 HD2 -0.08 0.03 0.01 -0.04 1.69 1.60 1uucA16 LYS 45 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.55 1uucA16 LYS 45 HE2 -0.05 -0.00 0.02 -0.04 2.99 2.92 1uucA16 LYS 45 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1uucA16 MET 46 H -0.06 0.28 -0.45 -0.55 8.47 7.69 1uucA16 MET 46 HA -0.04 0.08 0.58 -0.75 4.52 4.40 1uucA16 MET 46 HB2 -0.03 0.09 0.14 -0.04 2.15 2.31 1uucA16 MET 46 HB3 -0.02 -0.04 0.04 -0.04 2.03 1.96 1uucA16 MET 46 HG2 -0.04 0.09 0.04 -0.04 2.63 2.67 1uucA16 MET 46 HG3 -0.03 -0.02 0.06 -0.04 2.56 2.53 1uucA16 MET 46 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.06 1uucA16 ILE 47 H -0.03 0.52 0.00 -0.55 8.25 8.19 1uucA16 ILE 47 HA -0.02 0.03 0.52 -0.75 4.18 3.96 1uucA16 ILE 47 HB -0.01 0.02 0.07 -0.04 1.89 1.93 1uucA16 ILE 47 HG12 -0.02 0.33 -0.02 -0.04 1.49 1.74 1uucA16 ILE 47 HG13 -0.01 -0.09 -0.11 -0.04 1.21 0.96 1uucA16 ILE 47 HG23 -0.01 -0.02 0.06 -0.04 0.93 0.93 1uucA16 ILE 47 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.70 1uucA16 LEU 48 H -0.04 0.56 -0.36 -0.55 8.37 7.98 1uucA16 LEU 48 HA -0.03 0.01 0.43 -0.75 4.35 4.00 1uucA16 LEU 48 HB2 -0.05 0.21 0.03 -0.04 1.64 1.79 1uucA16 LEU 48 HB3 -0.05 0.04 0.01 -0.04 1.64 1.60 1uucA16 LEU 48 HG -0.05 -0.01 -0.10 -0.04 1.64 1.43 1uucA16 LEU 48 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.81 1uucA16 LEU 48 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 1uucA16 GLU 49 H -0.03 0.34 -0.20 -0.55 8.60 8.16 1uucA16 GLU 49 HA -0.03 0.03 0.39 -0.75 4.29 3.93 1uucA16 GLU 49 HB2 -0.02 0.10 0.10 -0.04 2.09 2.22 1uucA16 GLU 49 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 1uucA16 GLU 49 HG2 -0.03 -0.03 0.06 -0.04 2.34 2.30 1uucA16 GLU 49 HG3 -0.04 0.24 0.19 -0.04 2.34 2.69 1uucA16 LYS 50 H -0.02 0.26 -0.41 -0.55 8.42 7.69 1uucA16 LYS 50 HA -0.01 0.01 0.35 -0.75 4.32 3.91 1uucA16 LYS 50 HB2 -0.01 0.22 0.10 -0.04 1.87 2.14 1uucA16 LYS 50 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 1uucA16 LYS 50 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.42 1uucA16 LYS 50 HG3 -0.02 0.19 0.13 -0.04 1.46 1.73 1uucA16 LYS 50 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.66 1uucA16 LYS 50 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1uucA16 LYS 50 HE2 -0.01 -0.07 -0.03 -0.04 2.99 2.84 1uucA16 LYS 50 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1uucA16 GLU 51 H -0.02 0.38 -0.40 -0.55 8.60 8.01 1uucA16 GLU 51 HA -0.01 -0.01 0.40 -0.75 4.29 3.91 1uucA16 GLU 51 HB2 -0.03 0.21 0.12 -0.04 2.09 2.35 1uucA16 GLU 51 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.89 1uucA16 GLU 51 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.25 1uucA16 GLU 51 HG3 -0.02 0.16 0.12 -0.04 2.34 2.56 1uucA16 ALA 52 H -0.02 0.37 -0.25 -0.55 8.40 7.96 1uucA16 ALA 52 HA -0.02 -0.03 0.40 -0.75 4.34 3.94 1uucA16 ALA 52 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1uucA16 LYS 53 H -0.01 0.35 -0.37 -0.55 8.42 7.84 1uucA16 LYS 53 HA -0.01 0.01 0.38 -0.75 4.32 3.95 1uucA16 LYS 53 HB2 -0.01 -0.08 0.11 -0.04 1.87 1.85 1uucA16 LYS 53 HB3 -0.01 0.15 0.12 -0.04 1.79 2.01 1uucA16 LYS 53 HG2 -0.01 0.03 -0.11 -0.04 1.46 1.34 1uucA16 LYS 53 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1uucA16 LYS 53 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1uucA16 LYS 53 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 1uucA16 LYS 53 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1uucA16 LYS 53 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1uucA16 SER 54 H -0.01 0.29 -0.31 -0.55 8.46 7.88 1uucA16 SER 54 HA -0.01 -0.04 0.38 -0.75 4.49 4.07 1uucA16 SER 54 HB2 -0.01 -0.06 0.12 -0.04 3.95 3.96 1uucA16 SER 54 HB3 -0.01 0.13 0.07 -0.04 3.93 4.08 1uucA16 GLN 55 H -0.01 0.26 -0.55 -0.55 8.47 7.62 1uucA16 GLN 55 HA -0.01 0.08 0.44 -0.75 4.36 4.12 1uucA16 GLN 55 HB2 -0.01 0.17 0.12 -0.04 2.15 2.39 1uucA16 GLN 55 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.96 1uucA16 GLN 55 HG2 -0.01 -0.03 -0.06 -0.04 2.40 2.26 1uucA16 GLN 55 HG3 -0.01 0.05 -0.07 -0.04 2.39 2.32 1uucA16 GLN 55 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.85 1uucA16 GLN 55 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.58