============================================================================= 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 -21.522 11.430 6.038 -99.200 -91.000 PHE 11 1.000 -21.227 2.941 -0.289 -99.200 -91.000 PHE 14 1.000 -26.303 2.849 2.390 -99.200 -91.000 PHE 21 1.000 -25.089 -4.563 5.690 -99.200 -91.000 PHE 37 1.000 -16.635 -4.754 -10.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uucA19 LYS 1 HA -0.00 -0.00 0.23 -0.75 4.32 3.80 1uucA19 LYS 1 HB2 0.00 0.07 0.08 -0.04 1.87 1.98 1uucA19 LYS 1 HB3 0.00 -0.12 0.15 -0.04 1.79 1.79 1uucA19 LYS 1 HG2 0.00 -0.00 -0.25 -0.04 1.46 1.17 1uucA19 LYS 1 HG3 0.00 0.00 -0.02 -0.04 1.46 1.41 1uucA19 LYS 1 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 1uucA19 LYS 1 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1uucA19 LYS 1 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 1uucA19 LYS 1 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1uucA19 ASN 2 H 0.00 0.22 0.12 -0.55 8.53 8.32 1uucA19 ASN 2 HA 0.01 0.07 0.41 -0.75 4.76 4.50 1uucA19 ASN 2 HB2 0.00 0.01 0.10 -0.04 2.88 2.95 1uucA19 ASN 2 HB3 0.00 0.03 0.07 -0.04 2.79 2.85 1uucA19 ASN 2 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 1uucA19 ASN 2 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 1uucA19 GLU 3 H -0.00 0.20 -0.30 -0.55 8.60 7.95 1uucA19 GLU 3 HA -0.01 0.07 0.44 -0.75 4.29 4.04 1uucA19 GLU 3 HB2 -0.01 0.07 0.01 -0.04 2.09 2.12 1uucA19 GLU 3 HB3 -0.02 0.00 0.02 -0.04 1.99 1.96 1uucA19 GLU 3 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 1uucA19 GLU 3 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.29 1uucA19 ASP 4 H -0.01 0.41 -0.34 -0.55 8.40 7.92 1uucA19 ASP 4 HA -0.03 -0.03 0.35 -0.75 4.63 4.16 1uucA19 ASP 4 HB2 -0.00 0.21 0.08 -0.04 2.71 2.96 1uucA19 ASP 4 HB3 -0.01 -0.10 0.03 -0.04 2.70 2.58 1uucA19 GLN 5 H 0.01 0.37 -0.48 -0.55 8.47 7.82 1uucA19 GLN 5 HA 0.03 0.01 0.38 -0.75 4.36 4.02 1uucA19 GLN 5 HB2 0.02 0.20 0.14 -0.04 2.15 2.47 1uucA19 GLN 5 HB3 0.03 -0.01 0.02 -0.04 2.02 2.02 1uucA19 GLN 5 HG2 0.02 -0.03 0.01 -0.04 2.40 2.37 1uucA19 GLN 5 HG3 0.01 0.01 0.06 -0.04 2.39 2.42 1uucA19 GLN 5 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1uucA19 GLN 5 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 1uucA19 GLU 6 H 0.01 0.34 -0.18 -0.55 8.60 8.22 1uucA19 GLU 6 HA 0.03 0.03 0.42 -0.75 4.29 4.02 1uucA19 GLU 6 HB2 -0.01 0.14 0.19 -0.04 2.09 2.36 1uucA19 GLU 6 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 1uucA19 GLU 6 HG2 -0.00 0.03 0.12 -0.04 2.34 2.45 1uucA19 GLU 6 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1uucA19 MET 7 H -0.03 0.32 -0.14 -0.55 8.47 8.08 1uucA19 MET 7 HA -0.06 0.02 0.37 -0.75 4.52 4.10 1uucA19 MET 7 HB2 -0.11 0.12 0.11 -0.04 2.15 2.22 1uucA19 MET 7 HB3 -0.29 -0.08 0.03 -0.04 2.03 1.64 1uucA19 MET 7 HG2 -0.11 0.01 0.03 -0.04 2.63 2.52 1uucA19 MET 7 HG3 -0.06 0.04 0.04 -0.04 2.56 2.53 1uucA19 MET 7 HE3 -0.05 0.02 -0.03 -0.04 2.10 2.00 1uucA19 CYS 8 H 0.02 0.38 -0.49 -0.55 8.50 7.86 1uucA19 CYS 8 HA 0.13 -0.05 0.37 -0.75 4.58 4.28 1uucA19 CYS 8 HB2 0.07 0.21 0.13 -0.04 2.97 3.35 1uucA19 CYS 8 HB3 0.09 -0.01 -0.05 -0.04 2.97 2.96 1uucA19 HIS 9 H 0.17 0.48 -0.06 -0.55 8.41 8.45 1uucA19 HIS 9 HA 0.06 0.01 0.35 -0.75 4.63 4.30 1uucA19 HIS 9 HB2 0.03 -0.01 0.15 -0.04 3.26 3.39 1uucA19 HIS 9 HB3 0.04 0.20 0.22 -0.04 3.20 3.62 1uucA19 HIS 9 HD2 0.02 0.00 0.01 -0.04 6.97 6.96 1uucA19 HIS 9 HE1 0.03 -0.01 -0.06 -0.04 7.75 7.66 1uucA19 GLU 10 H 0.30 0.29 -0.22 -0.55 8.60 8.43 1uucA19 GLU 10 HA 0.28 0.03 0.50 -0.75 4.29 4.35 1uucA19 GLU 10 HB2 0.25 -0.01 0.11 -0.04 2.09 2.40 1uucA19 GLU 10 HB3 0.25 0.09 0.08 -0.04 1.99 2.38 1uucA19 GLU 10 HG2 0.60 -0.02 -0.02 -0.04 2.34 2.86 1uucA19 GLU 10 HG3 0.27 -0.01 0.09 -0.04 2.34 2.64 1uucA19 PHE 11 H 0.35 0.37 -0.25 -0.55 8.34 8.26 1uucA19 PHE 11 HA 0.33 0.00 0.47 -0.75 4.62 4.68 1uucA19 PHE 11 HB2 0.08 0.08 0.17 -0.04 3.15 3.43 1uucA19 PHE 11 HB3 0.08 -0.05 -0.01 -0.04 3.06 3.04 1uucA19 PHE 11 HD2 0.05 -0.03 -0.23 -0.04 7.28 7.03 1uucA19 PHE 11 HE2 -0.20 -0.12 -0.02 -0.04 7.38 7.00 1uucA19 PHE 11 HZ -0.14 0.02 0.01 -0.04 7.32 7.17 1uucA19 GLN 12 H 0.15 0.41 -0.69 -0.55 8.47 7.79 1uucA19 GLN 12 HA 0.07 0.04 0.52 -0.75 4.36 4.24 1uucA19 GLN 12 HB2 -0.11 0.22 0.20 -0.04 2.15 2.42 1uucA19 GLN 12 HB3 -0.04 -0.06 0.01 -0.04 2.02 1.89 1uucA19 GLN 12 HG2 0.03 -0.06 -0.06 -0.04 2.40 2.27 1uucA19 GLN 12 HG3 0.06 0.25 -0.19 -0.04 2.39 2.46 1uucA19 GLN 12 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1uucA19 GLN 12 HE22 0.03 0.00 -0.10 -0.04 7.69 7.58 1uucA19 ALA 13 H -0.01 0.25 0.02 -0.55 8.40 8.11 1uucA19 ALA 13 HA -0.11 0.08 0.47 -0.75 4.34 4.03 1uucA19 ALA 13 HB3 -0.21 0.00 0.13 -0.04 1.41 1.28 1uucA19 PHE 14 H 0.08 0.20 -0.20 -0.55 8.34 7.87 1uucA19 PHE 14 HA -0.18 -0.00 0.34 -0.75 4.62 4.02 1uucA19 PHE 14 HB2 -0.25 0.04 0.06 -0.04 3.15 2.96 1uucA19 PHE 14 HB3 -0.18 0.03 0.16 -0.04 3.06 3.03 1uucA19 PHE 14 HD2 0.01 0.10 0.07 -0.04 7.28 7.42 1uucA19 PHE 14 HE2 0.08 -0.04 -0.02 -0.04 7.38 7.36 1uucA19 PHE 14 HZ 0.06 -0.04 -0.01 -0.04 7.32 7.29 1uucA19 MET 15 H 0.04 0.20 -1.06 -0.55 8.47 7.11 1uucA19 MET 15 HA 0.21 0.10 0.79 -0.75 4.52 4.87 1uucA19 MET 15 HB2 0.07 0.05 0.12 -0.04 2.15 2.35 1uucA19 MET 15 HB3 0.04 0.04 0.06 -0.04 2.03 2.13 1uucA19 MET 15 HG2 0.09 -0.07 -0.58 -0.04 2.63 2.02 1uucA19 MET 15 HG3 0.06 -0.07 -0.22 -0.04 2.56 2.29 1uucA19 MET 15 HE3 0.02 0.01 -0.19 -0.04 2.10 1.90 1uucA19 LYS 16 H 0.29 0.77 0.36 -0.55 8.42 9.28 1uucA19 LYS 16 HA 0.01 0.12 0.82 -0.75 4.32 4.51 1uucA19 LYS 16 HB2 -0.27 0.14 -0.22 -0.04 1.87 1.48 1uucA19 LYS 16 HB3 0.25 -0.04 0.04 -0.04 1.79 1.99 1uucA19 LYS 16 HG2 0.04 -0.05 -0.10 -0.04 1.46 1.31 1uucA19 LYS 16 HG3 -0.06 0.02 0.09 -0.04 1.46 1.47 1uucA19 LYS 16 HD2 -0.21 0.04 -0.03 -0.04 1.69 1.45 1uucA19 LYS 16 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.59 1uucA19 LYS 16 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1uucA19 LYS 16 HE3 -0.06 0.01 -0.00 -0.04 2.99 2.90 1uucA19 ASN 17 H 0.03 0.20 0.14 -0.55 8.53 8.35 1uucA19 ASN 17 HA 0.03 0.03 0.34 -0.75 4.76 4.41 1uucA19 ASN 17 HB2 0.08 0.20 0.00 -0.04 2.88 3.12 1uucA19 ASN 17 HB3 0.04 -0.00 0.21 -0.04 2.79 2.99 1uucA19 ASN 17 HD21 0.05 0.00 -0.05 -0.04 7.03 6.98 1uucA19 ASN 17 HD22 0.09 0.04 -0.12 -0.04 7.74 7.71 1uucA19 GLY 18 H 0.04 0.08 -0.35 -0.55 8.43 7.66 1uucA19 GLY 18 HA2 0.03 0.00 0.19 -0.51 4.01 3.72 1uucA19 GLY 18 HA3 0.02 0.08 0.42 -0.51 4.01 4.03 1uucA19 LYS 19 H 0.09 0.53 -0.60 -0.55 8.42 7.89 1uucA19 LYS 19 HA -0.00 0.12 0.82 -0.75 4.32 4.50 1uucA19 LYS 19 HB2 0.00 0.03 -0.01 -0.04 1.87 1.84 1uucA19 LYS 19 HB3 0.12 0.08 0.10 -0.04 1.79 2.05 1uucA19 LYS 19 HG2 -0.17 -0.03 -0.01 -0.04 1.46 1.21 1uucA19 LYS 19 HG3 -0.14 -0.03 0.01 -0.04 1.46 1.26 1uucA19 LYS 19 HD2 -0.85 -0.01 -0.17 -0.04 1.69 0.62 1uucA19 LYS 19 HD3 -0.75 -0.00 -0.15 -0.04 1.68 0.74 1uucA19 LYS 19 HE2 -0.27 -0.03 -0.03 -0.04 2.99 2.61 1uucA19 LYS 19 HE3 -0.14 0.02 -0.02 -0.04 2.99 2.81 1uucA19 LEU 20 H -0.03 0.16 0.12 -0.55 8.37 8.07 1uucA19 LEU 20 HA 0.13 0.17 0.74 -0.75 4.35 4.63 1uucA19 LEU 20 HB2 0.04 0.05 -0.07 -0.04 1.64 1.61 1uucA19 LEU 20 HB3 -0.01 -0.03 0.11 -0.04 1.64 1.66 1uucA19 LEU 20 HG -0.12 0.01 -0.68 -0.04 1.64 0.80 1uucA19 LEU 20 HD13 -0.15 -0.01 -0.14 -0.04 0.93 0.59 1uucA19 LEU 20 HD23 0.05 -0.04 -0.11 -0.04 0.89 0.75 1uucA19 PHE 21 H 0.40 0.42 -0.06 -0.55 8.34 8.55 1uucA19 PHE 21 HA -0.07 0.04 0.64 -0.75 4.62 4.48 1uucA19 PHE 21 HB2 0.06 0.09 0.24 -0.04 3.15 3.51 1uucA19 PHE 21 HB3 -0.00 -0.08 -0.00 -0.04 3.06 2.93 1uucA19 PHE 21 HD2 -0.00 -0.01 0.01 -0.04 7.28 7.24 1uucA19 PHE 21 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 1uucA19 PHE 21 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.19 1uucA19 CYS 22 H -0.11 0.18 0.07 -0.55 8.50 8.09 1uucA19 CYS 22 HA -0.29 0.17 0.83 -0.75 4.58 4.54 1uucA19 CYS 22 HB2 -0.07 -0.00 0.21 -0.04 2.97 3.06 1uucA19 CYS 22 HB3 -0.02 -0.06 0.09 -0.04 2.97 2.94 1uucA19 PRO 23 HA -0.00 0.05 0.43 -0.51 4.44 4.41 1uucA19 PRO 23 HB2 -0.01 0.06 -0.09 -0.04 2.28 2.20 1uucA19 PRO 23 HB3 0.03 0.02 0.02 -0.04 2.02 2.06 1uucA19 PRO 23 HG2 -0.29 -0.02 -0.06 -0.04 2.03 1.62 1uucA19 PRO 23 HG3 -0.32 0.06 -0.01 -0.04 2.03 1.72 1uucA19 PRO 23 HD2 -0.50 0.08 0.23 -0.04 3.68 3.46 1uucA19 PRO 23 HD3 -0.19 0.21 -0.38 -0.04 3.65 3.25 1uucA19 GLN 24 H 0.01 0.10 0.11 -0.55 8.47 8.14 1uucA19 GLN 24 HA 0.02 0.04 0.40 -0.75 4.36 4.07 1uucA19 GLN 24 HB2 0.02 -0.03 0.17 -0.04 2.15 2.27 1uucA19 GLN 24 HB3 0.02 0.04 -0.02 -0.04 2.02 2.02 1uucA19 GLN 24 HG2 0.02 0.03 0.03 -0.04 2.40 2.45 1uucA19 GLN 24 HG3 0.01 -0.03 0.09 -0.04 2.39 2.43 1uucA19 GLN 24 HE21 0.02 -0.00 0.01 -0.04 6.97 6.95 1uucA19 GLN 24 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1uucA19 ASP 25 H 0.04 0.15 0.21 -0.55 8.40 8.25 1uucA19 ASP 25 HA 0.02 0.06 0.69 -0.75 4.63 4.65 1uucA19 ASP 25 HB2 0.06 0.05 0.06 -0.04 2.71 2.84 1uucA19 ASP 25 HB3 0.04 0.02 0.16 -0.04 2.70 2.88 1uucA19 LYS 26 H 0.02 0.15 0.14 -0.55 8.42 8.18 1uucA19 LYS 26 HA 0.02 0.06 0.33 -0.75 4.32 3.97 1uucA19 LYS 26 HB2 0.02 -0.05 0.09 -0.04 1.87 1.89 1uucA19 LYS 26 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 1uucA19 LYS 26 HG2 0.02 0.02 0.01 -0.04 1.46 1.46 1uucA19 LYS 26 HG3 0.02 0.03 0.08 -0.04 1.46 1.55 1uucA19 LYS 26 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1uucA19 LYS 26 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1uucA19 LYS 26 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1uucA19 LYS 26 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 1uucA19 LYS 27 H 0.01 -0.05 -0.24 -0.55 8.42 7.59 1uucA19 LYS 27 HA 0.00 0.10 0.47 -0.75 4.32 4.14 1uucA19 LYS 27 HB2 -0.01 -0.04 -0.05 -0.04 1.87 1.72 1uucA19 LYS 27 HB3 -0.01 0.06 0.04 -0.04 1.79 1.83 1uucA19 LYS 27 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 1uucA19 LYS 27 HG3 0.01 -0.07 0.04 -0.04 1.46 1.40 1uucA19 LYS 27 HD2 -0.00 0.04 0.00 -0.04 1.69 1.69 1uucA19 LYS 27 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.65 1uucA19 LYS 27 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1uucA19 LYS 27 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1uucA19 PRO 28 HA -0.00 0.07 0.48 -0.51 4.44 4.48 1uucA19 PRO 28 HB2 -0.02 0.04 -0.04 -0.04 2.28 2.22 1uucA19 PRO 28 HB3 -0.01 0.04 0.11 -0.04 2.02 2.11 1uucA19 PRO 28 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 1uucA19 PRO 28 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1uucA19 PRO 28 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 1uucA19 PRO 28 HD3 -0.00 0.21 0.24 -0.04 3.65 4.05 1uucA19 ILE 29 H -0.00 0.16 0.15 -0.55 8.25 8.01 1uucA19 ILE 29 HA -0.02 0.21 0.88 -0.75 4.18 4.49 1uucA19 ILE 29 HB 0.01 -0.21 -0.02 -0.04 1.89 1.63 1uucA19 ILE 29 HG12 0.06 -0.09 -0.02 -0.04 1.49 1.41 1uucA19 ILE 29 HG13 0.03 0.16 0.05 -0.04 1.21 1.40 1uucA19 ILE 29 HG23 -0.04 0.02 -0.04 -0.04 0.93 0.83 1uucA19 ILE 29 HD13 0.05 -0.01 -0.46 -0.04 0.88 0.41 1uucA19 GLN 30 H -0.02 0.12 0.12 -0.55 8.47 8.15 1uucA19 GLN 30 HA -0.02 0.13 0.72 -0.75 4.36 4.43 1uucA19 GLN 30 HB2 -0.02 -0.06 0.04 -0.04 2.15 2.07 1uucA19 GLN 30 HB3 -0.02 0.07 0.00 -0.04 2.02 2.04 1uucA19 GLN 30 HG2 -0.02 -0.12 -0.87 -0.04 2.40 1.34 1uucA19 GLN 30 HG3 -0.02 -0.01 -0.15 -0.04 2.39 2.17 1uucA19 GLN 30 HE21 -0.05 -0.07 0.04 -0.04 6.97 6.85 1uucA19 GLN 30 HE22 -0.03 -0.12 -0.12 -0.04 7.69 7.37 1uucA19 SER 31 H 0.00 0.39 0.32 -0.55 8.46 8.63 1uucA19 SER 31 HA 0.02 -0.03 0.70 -0.75 4.49 4.43 1uucA19 SER 31 HB2 0.06 -0.04 0.06 -0.04 3.95 3.99 1uucA19 SER 31 HB3 0.03 -0.37 0.17 -0.04 3.93 3.72 1uucA19 LEU 32 H 0.01 0.12 0.26 -0.55 8.37 8.22 1uucA19 LEU 32 HA 0.00 0.22 0.68 -0.75 4.35 4.50 1uucA19 LEU 32 HB2 0.01 -0.03 0.12 -0.04 1.64 1.69 1uucA19 LEU 32 HB3 0.00 0.05 0.12 -0.04 1.64 1.77 1uucA19 LEU 32 HG -0.00 0.07 -0.00 -0.04 1.64 1.66 1uucA19 LEU 32 HD13 -0.00 -0.06 0.13 -0.04 0.93 0.96 1uucA19 LEU 32 HD23 -0.00 0.00 0.08 -0.04 0.89 0.93 1uucA19 ASP 33 H 0.02 -0.01 -0.01 -0.55 8.40 7.85 1uucA19 ASP 33 HA 0.01 0.15 0.45 -0.75 4.63 4.49 1uucA19 ASP 33 HB2 0.03 -0.07 -0.01 -0.04 2.71 2.62 1uucA19 ASP 33 HB3 0.02 0.08 0.10 -0.04 2.70 2.85 1uucA19 GLY 34 H 0.01 0.06 -0.80 -0.55 8.43 7.15 1uucA19 GLY 34 HA2 0.00 0.05 0.17 -0.51 4.01 3.73 1uucA19 GLY 34 HA3 0.01 0.20 0.75 -0.51 4.01 4.46 1uucA19 ILE 35 H 0.02 -0.08 -0.09 -0.55 8.25 7.55 1uucA19 ILE 35 HA 0.03 0.27 0.88 -0.75 4.18 4.61 1uucA19 ILE 35 HB 0.09 -0.13 -0.02 -0.04 1.89 1.79 1uucA19 ILE 35 HG12 0.07 0.10 -0.17 -0.04 1.49 1.45 1uucA19 ILE 35 HG13 0.04 -0.04 -0.65 -0.04 1.21 0.53 1uucA19 ILE 35 HG23 0.20 0.02 -0.06 -0.04 0.93 1.05 1uucA19 ILE 35 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.77 1uucA19 MET 36 H -0.08 0.23 0.05 -0.55 8.47 8.12 1uucA19 MET 36 HA -0.08 0.12 0.83 -0.75 4.52 4.65 1uucA19 MET 36 HB2 -0.27 0.00 0.17 -0.04 2.15 2.01 1uucA19 MET 36 HB3 -0.18 0.05 0.21 -0.04 2.03 2.07 1uucA19 MET 36 HG2 -0.07 0.04 -0.08 -0.04 2.63 2.48 1uucA19 MET 36 HG3 -0.07 -0.02 -0.11 -0.04 2.56 2.32 1uucA19 MET 36 HE3 -0.12 -0.00 0.03 -0.04 2.10 1.96 1uucA19 PHE 37 H 0.09 0.10 -0.49 -0.55 8.34 7.48 1uucA19 PHE 37 HA 0.00 0.28 0.81 -0.75 4.62 4.97 1uucA19 PHE 37 HB2 0.01 -0.06 -0.13 -0.04 3.15 2.93 1uucA19 PHE 37 HB3 0.01 0.00 -0.02 -0.04 3.06 3.01 1uucA19 PHE 37 HD2 0.00 -0.06 -0.01 -0.04 7.28 7.17 1uucA19 PHE 37 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1uucA19 PHE 37 HZ -0.00 0.02 -0.01 -0.04 7.32 7.28 1uucA19 ILE 38 H 0.29 0.21 0.05 -0.55 8.25 8.25 1uucA19 ILE 38 HA 0.07 0.03 0.34 -0.75 4.18 3.87 1uucA19 ILE 38 HB 0.12 0.03 0.14 -0.04 1.89 2.13 1uucA19 ILE 38 HG12 0.10 0.08 0.07 -0.04 1.49 1.71 1uucA19 ILE 38 HG13 0.16 -0.01 0.12 -0.04 1.21 1.44 1uucA19 ILE 38 HG23 0.16 -0.05 -0.02 -0.04 0.93 0.98 1uucA19 ILE 38 HD13 0.09 0.03 0.02 -0.04 0.88 0.98 1uucA19 ASN 39 H 0.02 0.14 0.16 -0.55 8.53 8.30 1uucA19 ASN 39 HA 0.04 0.04 0.38 -0.75 4.76 4.47 1uucA19 ASN 39 HB2 0.00 0.25 -0.36 -0.04 2.88 2.73 1uucA19 ASN 39 HB3 -0.03 -0.02 0.10 -0.04 2.79 2.80 1uucA19 ASN 39 HD21 0.01 0.05 0.18 -0.04 7.03 7.22 1uucA19 ASN 39 HD22 0.02 -0.03 0.25 -0.04 7.74 7.94 1uucA19 LYS 40 H -0.06 0.11 -0.23 -0.55 8.42 7.68 1uucA19 LYS 40 HA -0.06 0.07 0.43 -0.75 4.32 4.00 1uucA19 LYS 40 HB2 -0.38 -0.05 0.09 -0.04 1.87 1.49 1uucA19 LYS 40 HB3 -0.79 0.13 -0.05 -0.04 1.79 1.04 1uucA19 LYS 40 HG2 -0.34 0.01 -0.02 -0.04 1.46 1.07 1uucA19 LYS 40 HG3 -0.28 -0.12 0.06 -0.04 1.46 1.09 1uucA19 LYS 40 HD2 -1.12 0.03 0.00 -0.04 1.69 0.55 1uucA19 LYS 40 HD3 -1.30 0.14 -0.02 -0.04 1.68 0.47 1uucA19 LYS 40 HE2 -0.27 -0.02 0.02 -0.04 2.99 2.68 1uucA19 LYS 40 HE3 -0.23 -0.05 0.00 -0.04 2.99 2.67 1uucA19 CYS 41 H 0.30 0.13 -0.11 -0.55 8.50 8.27 1uucA19 CYS 41 HA 0.20 0.07 0.24 -0.75 4.58 4.33 1uucA19 CYS 41 HB2 0.12 -0.01 0.01 -0.04 2.97 3.05 1uucA19 CYS 41 HB3 0.05 0.06 -0.00 -0.04 2.97 3.04 1uucA19 ALA 42 H 0.08 0.07 -1.02 -0.55 8.40 6.99 1uucA19 ALA 42 HA 0.04 0.10 0.51 -0.75 4.34 4.24 1uucA19 ALA 42 HB3 0.06 -0.02 0.03 -0.04 1.41 1.43 1uucA19 THR 43 H 0.04 0.73 0.21 -0.55 8.28 8.72 1uucA19 THR 43 HA 0.03 0.18 0.94 -0.75 4.39 4.79 1uucA19 THR 43 HB 0.02 -0.02 0.00 -0.04 4.32 4.28 1uucA19 THR 43 HG23 0.02 -0.02 -0.00 -0.04 1.22 1.17 1uucA19 CYS 44 H 0.06 0.45 0.36 -0.55 8.50 8.82 1uucA19 CYS 44 HA 0.07 -0.03 0.34 -0.75 4.58 4.21 1uucA19 CYS 44 HB2 0.22 0.10 -0.18 -0.04 2.97 3.07 1uucA19 CYS 44 HB3 0.18 0.04 -0.07 -0.04 2.97 3.08 1uucA19 LYS 45 H 0.08 0.24 -0.62 -0.55 8.42 7.57 1uucA19 LYS 45 HA 0.06 0.04 0.28 -0.75 4.32 3.95 1uucA19 LYS 45 HB2 0.04 0.11 -0.09 -0.04 1.87 1.90 1uucA19 LYS 45 HB3 0.03 -0.01 -0.07 -0.04 1.79 1.70 1uucA19 LYS 45 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 1uucA19 LYS 45 HG3 0.06 -0.07 0.09 -0.04 1.46 1.50 1uucA19 LYS 45 HD2 0.01 0.09 0.09 -0.04 1.69 1.83 1uucA19 LYS 45 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.61 1uucA19 LYS 45 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.94 1uucA19 LYS 45 HE3 0.01 -0.08 0.06 -0.04 2.99 2.94 1uucA19 MET 46 H 0.04 0.31 -0.27 -0.55 8.47 8.00 1uucA19 MET 46 HA 0.02 0.08 0.54 -0.75 4.52 4.41 1uucA19 MET 46 HB2 0.03 0.08 0.14 -0.04 2.15 2.35 1uucA19 MET 46 HB3 0.02 -0.03 0.04 -0.04 2.03 2.01 1uucA19 MET 46 HG2 0.02 0.00 0.01 -0.04 2.63 2.62 1uucA19 MET 46 HG3 0.02 0.02 0.02 -0.04 2.56 2.58 1uucA19 MET 46 HE3 0.01 -0.01 0.01 -0.04 2.10 2.08 1uucA19 ILE 47 H 0.04 0.47 -0.07 -0.55 8.25 8.14 1uucA19 ILE 47 HA 0.03 0.02 0.42 -0.75 4.18 3.89 1uucA19 ILE 47 HB 0.05 0.01 0.06 -0.04 1.89 1.98 1uucA19 ILE 47 HG12 0.03 0.29 -0.15 -0.04 1.49 1.62 1uucA19 ILE 47 HG13 0.03 -0.07 -0.15 -0.04 1.21 0.97 1uucA19 ILE 47 HG23 0.04 -0.02 -0.01 -0.04 0.93 0.91 1uucA19 ILE 47 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 1uucA19 LEU 48 H 0.05 0.64 -0.43 -0.55 8.37 8.08 1uucA19 LEU 48 HA 0.05 -0.01 0.37 -0.75 4.35 4.00 1uucA19 LEU 48 HB2 0.07 0.13 0.02 -0.04 1.64 1.82 1uucA19 LEU 48 HB3 0.04 0.09 0.00 -0.04 1.64 1.73 1uucA19 LEU 48 HG 0.06 0.00 -0.11 -0.04 1.64 1.55 1uucA19 LEU 48 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 1uucA19 LEU 48 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 1uucA19 GLU 49 H 0.03 0.34 -0.27 -0.55 8.60 8.15 1uucA19 GLU 49 HA 0.02 0.01 0.37 -0.75 4.29 3.94 1uucA19 GLU 49 HB2 0.02 0.15 0.11 -0.04 2.09 2.32 1uucA19 GLU 49 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 1uucA19 GLU 49 HG2 0.02 -0.03 0.06 -0.04 2.34 2.34 1uucA19 GLU 49 HG3 0.02 0.19 0.17 -0.04 2.34 2.68 1uucA19 LYS 50 H 0.02 0.28 -0.46 -0.55 8.42 7.71 1uucA19 LYS 50 HA 0.01 0.00 0.36 -0.75 4.32 3.94 1uucA19 LYS 50 HB2 0.02 -0.02 0.12 -0.04 1.87 1.95 1uucA19 LYS 50 HB3 0.02 0.18 0.10 -0.04 1.79 2.06 1uucA19 LYS 50 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.28 1uucA19 LYS 50 HG3 0.02 -0.02 0.05 -0.04 1.46 1.45 1uucA19 LYS 50 HD2 0.02 -0.02 0.01 -0.04 1.69 1.65 1uucA19 LYS 50 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1uucA19 LYS 50 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 1uucA19 LYS 50 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 1uucA19 GLU 51 H 0.02 0.38 -0.27 -0.55 8.60 8.19 1uucA19 GLU 51 HA 0.01 -0.02 0.37 -0.75 4.29 3.90 1uucA19 GLU 51 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 1uucA19 GLU 51 HB3 0.01 0.17 0.07 -0.04 1.99 2.20 1uucA19 GLU 51 HG2 0.00 -0.03 -0.09 -0.04 2.34 2.18 1uucA19 GLU 51 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 1uucA19 ALA 52 H 0.01 0.39 -0.40 -0.55 8.40 7.86 1uucA19 ALA 52 HA 0.01 -0.05 0.39 -0.75 4.34 3.93 1uucA19 ALA 52 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1uucA19 LYS 53 H 0.01 0.45 -0.31 -0.55 8.42 8.02 1uucA19 LYS 53 HA 0.01 0.02 0.36 -0.75 4.32 3.95 1uucA19 LYS 53 HB2 0.01 0.14 0.13 -0.04 1.87 2.11 1uucA19 LYS 53 HB3 0.01 -0.08 0.03 -0.04 1.79 1.71 1uucA19 LYS 53 HG2 0.01 -0.04 0.03 -0.04 1.46 1.41 1uucA19 LYS 53 HG3 0.01 0.08 0.12 -0.04 1.46 1.63 1uucA19 LYS 53 HD2 0.01 -0.00 0.06 -0.04 1.69 1.71 1uucA19 LYS 53 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1uucA19 LYS 53 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1uucA19 LYS 53 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1uucA19 SER 54 H 0.01 0.32 -0.32 -0.55 8.46 7.91 1uucA19 SER 54 HA 0.01 -0.03 0.38 -0.75 4.49 4.10 1uucA19 SER 54 HB2 0.01 -0.09 0.07 -0.04 3.95 3.90 1uucA19 SER 54 HB3 0.01 -0.07 0.11 -0.04 3.93 3.94 1uucA19 GLN 55 H 0.00 0.34 -0.50 -0.55 8.47 7.76 1uucA19 GLN 55 HA 0.00 0.15 0.62 -0.75 4.36 4.38 1uucA19 GLN 55 HB2 0.00 0.01 0.01 -0.04 2.15 2.12 1uucA19 GLN 55 HB3 0.00 -0.05 0.04 -0.04 2.02 1.97 1uucA19 GLN 55 HG2 0.00 0.05 -0.07 -0.04 2.40 2.34 1uucA19 GLN 55 HG3 0.00 -0.07 -0.61 -0.04 2.39 1.67 1uucA19 GLN 55 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 1uucA19 GLN 55 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62