============================================================================= 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 -22.518 11.424 3.620 -99.200 -91.000 PHE 11 1.000 -20.650 1.729 -1.056 -99.200 -91.000 PHE 14 1.000 -26.383 2.143 1.302 -99.200 -91.000 PHE 21 1.000 -23.427 -5.485 5.912 -99.200 -91.000 PHE 37 1.000 -20.816 1.503 -7.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uucA12 LYS 1 HA 0.01 -0.10 0.19 -0.75 4.32 3.67 1uucA12 LYS 1 HB2 0.01 -0.05 0.02 -0.04 1.87 1.81 1uucA12 LYS 1 HB3 0.01 0.03 0.04 -0.04 1.79 1.82 1uucA12 LYS 1 HG2 0.01 0.01 0.00 -0.04 1.46 1.44 1uucA12 LYS 1 HG3 0.01 -0.00 -0.29 -0.04 1.46 1.14 1uucA12 LYS 1 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1uucA12 LYS 1 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1uucA12 LYS 1 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1uucA12 LYS 1 HE3 0.01 0.00 -0.05 -0.04 2.99 2.92 1uucA12 ASN 2 H 0.01 0.09 0.10 -0.55 8.53 8.19 1uucA12 ASN 2 HA 0.02 -0.05 0.35 -0.75 4.76 4.33 1uucA12 ASN 2 HB2 0.02 0.32 0.09 -0.04 2.88 3.26 1uucA12 ASN 2 HB3 0.02 -0.09 0.18 -0.04 2.79 2.86 1uucA12 ASN 2 HD21 0.01 0.06 -0.01 -0.04 7.03 7.04 1uucA12 ASN 2 HD22 0.01 -0.07 0.06 -0.04 7.74 7.70 1uucA12 GLU 3 H 0.02 0.10 -0.11 -0.55 8.60 8.06 1uucA12 GLU 3 HA 0.02 0.19 0.36 -0.75 4.29 4.10 1uucA12 GLU 3 HB2 0.01 0.09 0.04 -0.04 2.09 2.20 1uucA12 GLU 3 HB3 0.02 -0.06 0.03 -0.04 1.99 1.95 1uucA12 GLU 3 HG2 0.02 -0.07 -0.10 -0.04 2.34 2.15 1uucA12 GLU 3 HG3 0.01 0.06 0.04 -0.04 2.34 2.42 1uucA12 ASP 4 H 0.03 0.07 -0.21 -0.55 8.40 7.73 1uucA12 ASP 4 HA 0.05 0.05 0.33 -0.75 4.63 4.30 1uucA12 ASP 4 HB2 0.04 -0.01 0.05 -0.04 2.71 2.75 1uucA12 ASP 4 HB3 0.04 0.05 -0.06 -0.04 2.70 2.69 1uucA12 GLN 5 H 0.04 0.31 -0.54 -0.55 8.47 7.73 1uucA12 GLN 5 HA 0.06 -0.01 0.33 -0.75 4.36 3.99 1uucA12 GLN 5 HB2 0.03 -0.04 0.12 -0.04 2.15 2.22 1uucA12 GLN 5 HB3 0.04 0.17 0.10 -0.04 2.02 2.28 1uucA12 GLN 5 HG2 0.06 -0.02 -0.12 -0.04 2.40 2.28 1uucA12 GLN 5 HG3 0.04 -0.04 0.04 -0.04 2.39 2.39 1uucA12 GLN 5 HE21 0.03 0.02 -0.02 -0.04 6.97 6.95 1uucA12 GLN 5 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 1uucA12 GLU 6 H 0.05 0.43 -0.21 -0.55 8.60 8.32 1uucA12 GLU 6 HA 0.07 0.04 0.43 -0.75 4.29 4.08 1uucA12 GLU 6 HB2 0.03 0.03 0.15 -0.04 2.09 2.26 1uucA12 GLU 6 HB3 0.03 0.06 0.12 -0.04 1.99 2.15 1uucA12 GLU 6 HG2 -0.00 -0.04 -0.10 -0.04 2.34 2.15 1uucA12 GLU 6 HG3 -0.01 0.00 0.07 -0.04 2.34 2.36 1uucA12 MET 7 H 0.07 0.28 -0.18 -0.55 8.47 8.08 1uucA12 MET 7 HA 0.08 0.03 0.40 -0.75 4.52 4.27 1uucA12 MET 7 HB2 0.10 0.13 0.11 -0.04 2.15 2.45 1uucA12 MET 7 HB3 0.11 -0.06 0.06 -0.04 2.03 2.09 1uucA12 MET 7 HG2 0.05 0.05 0.04 -0.04 2.63 2.74 1uucA12 MET 7 HG3 0.06 -0.05 0.01 -0.04 2.56 2.54 1uucA12 MET 7 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1uucA12 CYS 8 H 0.12 0.41 -0.48 -0.55 8.50 8.00 1uucA12 CYS 8 HA 0.25 -0.04 0.43 -0.75 4.58 4.47 1uucA12 CYS 8 HB2 0.10 0.30 0.12 -0.04 2.97 3.46 1uucA12 CYS 8 HB3 0.11 -0.03 0.00 -0.04 2.97 3.01 1uucA12 HIS 9 H 0.20 0.47 -0.26 -0.55 8.41 8.28 1uucA12 HIS 9 HA 0.07 0.02 0.36 -0.75 4.63 4.32 1uucA12 HIS 9 HB2 0.04 -0.01 0.16 -0.04 3.26 3.41 1uucA12 HIS 9 HB3 0.05 0.23 0.21 -0.04 3.20 3.65 1uucA12 HIS 9 HD2 0.02 0.00 0.01 -0.04 6.97 6.96 1uucA12 HIS 9 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.63 1uucA12 GLU 10 H 0.28 0.26 -0.23 -0.55 8.60 8.36 1uucA12 GLU 10 HA 0.22 0.05 0.45 -0.75 4.29 4.25 1uucA12 GLU 10 HB2 0.09 0.10 0.11 -0.04 2.09 2.34 1uucA12 GLU 10 HB3 0.12 -0.01 0.02 -0.04 1.99 2.07 1uucA12 GLU 10 HG2 0.20 -0.00 0.03 -0.04 2.34 2.52 1uucA12 GLU 10 HG3 0.18 0.01 0.06 -0.04 2.34 2.55 1uucA12 PHE 11 H 0.28 0.25 -0.18 -0.55 8.34 8.13 1uucA12 PHE 11 HA 0.39 0.04 0.46 -0.75 4.62 4.76 1uucA12 PHE 11 HB2 0.12 0.03 0.10 -0.04 3.15 3.36 1uucA12 PHE 11 HB3 0.10 0.00 -0.09 -0.04 3.06 3.03 1uucA12 PHE 11 HD2 0.13 0.00 -0.11 -0.04 7.28 7.26 1uucA12 PHE 11 HE2 -0.16 -0.09 -0.01 -0.04 7.38 7.08 1uucA12 PHE 11 HZ -0.14 -0.03 -0.02 -0.04 7.32 7.09 1uucA12 GLN 12 H 0.16 0.54 -0.42 -0.55 8.47 8.20 1uucA12 GLN 12 HA 0.10 -0.03 0.41 -0.75 4.36 4.08 1uucA12 GLN 12 HB2 0.03 -0.01 0.03 -0.04 2.15 2.15 1uucA12 GLN 12 HB3 -0.11 0.20 0.15 -0.04 2.02 2.23 1uucA12 GLN 12 HG2 -0.03 0.01 -0.10 -0.04 2.40 2.23 1uucA12 GLN 12 HG3 0.01 -0.05 0.05 -0.04 2.39 2.36 1uucA12 GLN 12 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1uucA12 GLN 12 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1uucA12 ALA 13 H -0.01 0.35 -0.23 -0.55 8.40 7.97 1uucA12 ALA 13 HA -0.12 0.04 0.44 -0.75 4.34 3.94 1uucA12 ALA 13 HB3 -0.30 0.01 0.12 -0.04 1.41 1.20 1uucA12 PHE 14 H 0.29 0.25 -0.52 -0.55 8.34 7.80 1uucA12 PHE 14 HA 0.11 0.08 0.67 -0.75 4.62 4.73 1uucA12 PHE 14 HB2 0.38 0.07 0.16 -0.04 3.15 3.71 1uucA12 PHE 14 HB3 0.27 0.15 0.33 -0.04 3.06 3.76 1uucA12 PHE 14 HD2 0.17 0.03 0.10 -0.04 7.28 7.54 1uucA12 PHE 14 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.33 1uucA12 PHE 14 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.26 1uucA12 MET 15 H 0.15 0.46 -0.44 -0.55 8.47 8.09 1uucA12 MET 15 HA 0.21 0.10 0.72 -0.75 4.52 4.81 1uucA12 MET 15 HB2 0.09 -0.01 0.12 -0.04 2.15 2.32 1uucA12 MET 15 HB3 0.07 0.03 0.08 -0.04 2.03 2.16 1uucA12 MET 15 HG2 0.04 -0.08 -0.62 -0.04 2.63 1.93 1uucA12 MET 15 HG3 0.03 -0.03 -0.21 -0.04 2.56 2.31 1uucA12 MET 15 HE3 0.04 0.03 -0.18 -0.04 2.10 1.94 1uucA12 LYS 16 H 0.36 0.91 0.45 -0.55 8.42 9.59 1uucA12 LYS 16 HA 0.09 0.15 0.86 -0.75 4.32 4.66 1uucA12 LYS 16 HB2 0.11 0.00 0.05 -0.04 1.87 1.99 1uucA12 LYS 16 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.73 1uucA12 LYS 16 HG2 -0.00 0.11 -0.12 -0.04 1.46 1.40 1uucA12 LYS 16 HG3 0.08 0.10 -0.64 -0.04 1.46 0.96 1uucA12 LYS 16 HD2 -0.53 -0.04 -0.03 -0.04 1.69 1.04 1uucA12 LYS 16 HD3 -0.17 -0.05 -0.02 -0.04 1.68 1.40 1uucA12 LYS 16 HE2 -0.06 0.13 -0.04 -0.04 2.99 2.97 1uucA12 LYS 16 HE3 -0.10 -0.03 -0.01 -0.04 2.99 2.81 1uucA12 ASN 17 H 0.06 0.20 0.14 -0.55 8.53 8.39 1uucA12 ASN 17 HA 0.05 0.03 0.33 -0.75 4.76 4.42 1uucA12 ASN 17 HB2 0.15 0.15 -0.10 -0.04 2.88 3.04 1uucA12 ASN 17 HB3 0.07 0.01 0.17 -0.04 2.79 3.00 1uucA12 ASN 17 HD21 0.02 0.02 0.03 -0.04 7.03 7.05 1uucA12 ASN 17 HD22 0.03 0.02 0.10 -0.04 7.74 7.85 1uucA12 GLY 18 H 0.06 0.01 -0.67 -0.55 8.43 7.29 1uucA12 GLY 18 HA2 0.02 -0.01 0.15 -0.51 4.01 3.66 1uucA12 GLY 18 HA3 0.02 0.09 0.47 -0.51 4.01 4.07 1uucA12 LYS 19 H 0.11 0.68 -0.12 -0.55 8.42 8.53 1uucA12 LYS 19 HA -0.11 0.14 0.92 -0.75 4.32 4.52 1uucA12 LYS 19 HB2 -0.05 0.05 -0.13 -0.04 1.87 1.70 1uucA12 LYS 19 HB3 -0.13 -0.01 0.05 -0.04 1.79 1.65 1uucA12 LYS 19 HG2 -0.36 -0.04 0.02 -0.04 1.46 1.04 1uucA12 LYS 19 HG3 -0.24 -0.01 -0.02 -0.04 1.46 1.15 1uucA12 LYS 19 HD2 -1.07 -0.02 -0.11 -0.04 1.69 0.45 1uucA12 LYS 19 HD3 -1.68 0.02 -0.36 -0.04 1.68 -0.38 1uucA12 LYS 19 HE2 -0.26 -0.01 -0.04 -0.04 2.99 2.64 1uucA12 LYS 19 HE3 -0.43 -0.04 -0.05 -0.04 2.99 2.42 1uucA12 LEU 20 H -0.19 0.15 0.10 -0.55 8.37 7.89 1uucA12 LEU 20 HA 0.03 0.12 0.55 -0.75 4.35 4.29 1uucA12 LEU 20 HB2 -0.12 0.01 -0.04 -0.04 1.64 1.45 1uucA12 LEU 20 HB3 -0.24 -0.04 0.14 -0.04 1.64 1.46 1uucA12 LEU 20 HG -0.43 -0.01 -0.56 -0.04 1.64 0.60 1uucA12 LEU 20 HD13 -0.01 -0.05 -0.15 -0.04 0.93 0.68 1uucA12 LEU 20 HD23 -0.77 -0.03 -0.07 -0.04 0.89 -0.02 1uucA12 PHE 21 H 0.36 0.66 0.16 -0.55 8.34 8.97 1uucA12 PHE 21 HA -0.02 0.05 0.76 -0.75 4.62 4.65 1uucA12 PHE 21 HB2 0.15 0.25 0.29 -0.04 3.15 3.80 1uucA12 PHE 21 HB3 0.08 -0.10 0.04 -0.04 3.06 3.04 1uucA12 PHE 21 HD2 0.04 0.11 0.10 -0.04 7.28 7.48 1uucA12 PHE 21 HE2 0.01 0.03 0.00 -0.04 7.38 7.38 1uucA12 PHE 21 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.21 1uucA12 CYS 22 H -0.02 0.18 0.03 -0.55 8.50 8.14 1uucA12 CYS 22 HA 0.16 0.19 0.88 -0.75 4.58 5.06 1uucA12 CYS 22 HB2 -0.10 0.00 0.17 -0.04 2.97 3.01 1uucA12 CYS 22 HB3 0.23 -0.06 0.09 -0.04 2.97 3.18 1uucA12 PRO 23 HA 0.05 0.16 0.62 -0.51 4.44 4.75 1uucA12 PRO 23 HB2 0.06 0.06 -0.06 -0.04 2.28 2.30 1uucA12 PRO 23 HB3 0.09 0.03 0.02 -0.04 2.02 2.13 1uucA12 PRO 23 HG2 0.10 0.04 0.04 -0.04 2.03 2.17 1uucA12 PRO 23 HG3 0.16 0.07 -0.01 -0.04 2.03 2.21 1uucA12 PRO 23 HD2 -0.02 0.06 0.07 -0.04 3.68 3.75 1uucA12 PRO 23 HD3 0.19 0.10 -0.66 -0.04 3.65 3.23 1uucA12 GLN 24 H -0.03 0.15 0.02 -0.55 8.47 8.06 1uucA12 GLN 24 HA 0.02 0.06 0.31 -0.75 4.36 3.99 1uucA12 GLN 24 HB2 -0.10 0.05 0.12 -0.04 2.15 2.17 1uucA12 GLN 24 HB3 -0.14 -0.09 0.07 -0.04 2.02 1.81 1uucA12 GLN 24 HG2 -0.01 -0.03 -0.18 -0.04 2.40 2.14 1uucA12 GLN 24 HG3 0.02 0.03 0.01 -0.04 2.39 2.41 1uucA12 GLN 24 HE21 0.12 0.02 -0.02 -0.04 6.97 7.04 1uucA12 GLN 24 HE22 0.08 0.01 -0.01 -0.04 7.69 7.72 1uucA12 ASP 25 H 0.06 0.01 -0.35 -0.55 8.40 7.57 1uucA12 ASP 25 HA 0.33 -0.06 0.17 -0.75 4.63 4.32 1uucA12 ASP 25 HB2 0.07 0.32 -0.04 -0.04 2.71 3.02 1uucA12 ASP 25 HB3 0.12 -0.11 0.18 -0.04 2.70 2.84 1uucA12 LYS 26 H 0.01 0.01 -0.23 -0.55 8.42 7.66 1uucA12 LYS 26 HA -0.04 0.21 0.82 -0.75 4.32 4.56 1uucA12 LYS 26 HB2 -0.04 -0.05 -0.08 -0.04 1.87 1.66 1uucA12 LYS 26 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.67 1uucA12 LYS 26 HG2 -0.01 0.05 -0.10 -0.04 1.46 1.36 1uucA12 LYS 26 HG3 0.00 0.19 -0.42 -0.04 1.46 1.19 1uucA12 LYS 26 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.55 1uucA12 LYS 26 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1uucA12 LYS 26 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1uucA12 LYS 26 HE3 0.02 0.07 -0.02 -0.04 2.99 3.02 1uucA12 LYS 27 H -0.12 0.12 0.08 -0.55 8.42 7.94 1uucA12 LYS 27 HA -0.17 0.04 0.35 -0.75 4.32 3.78 1uucA12 LYS 27 HB2 -0.30 0.15 0.28 -0.04 1.87 1.96 1uucA12 LYS 27 HB3 -0.18 -0.01 0.06 -0.04 1.79 1.61 1uucA12 LYS 27 HG2 -0.10 -0.11 -0.28 -0.04 1.46 0.93 1uucA12 LYS 27 HG3 -0.11 0.02 -0.31 -0.04 1.46 1.02 1uucA12 LYS 27 HD2 -0.04 -0.00 -0.06 -0.04 1.69 1.55 1uucA12 LYS 27 HD3 -0.08 0.01 -0.03 -0.04 1.68 1.53 1uucA12 LYS 27 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.89 1uucA12 LYS 27 HE3 -0.09 0.03 0.03 -0.04 2.99 2.92 1uucA12 PRO 28 HA -0.66 -0.00 0.43 -0.51 4.44 3.70 1uucA12 PRO 28 HB2 -0.06 0.06 -0.02 -0.04 2.28 2.22 1uucA12 PRO 28 HB3 -0.06 0.01 0.04 -0.04 2.02 1.97 1uucA12 PRO 28 HG2 -0.09 0.03 0.12 -0.04 2.03 2.05 1uucA12 PRO 28 HG3 -0.06 0.04 0.07 -0.04 2.03 2.04 1uucA12 PRO 28 HD2 -0.13 0.07 0.20 -0.04 3.68 3.78 1uucA12 PRO 28 HD3 -0.13 0.07 0.11 -0.04 3.65 3.66 1uucA12 ILE 29 H -0.26 0.08 0.29 -0.55 8.25 7.81 1uucA12 ILE 29 HA -0.07 0.18 0.91 -0.75 4.18 4.45 1uucA12 ILE 29 HB -0.11 0.09 -0.07 -0.04 1.89 1.75 1uucA12 ILE 29 HG12 0.00 -0.06 0.06 -0.04 1.49 1.45 1uucA12 ILE 29 HG13 0.01 -0.01 -0.04 -0.04 1.21 1.12 1uucA12 ILE 29 HG23 0.13 -0.04 0.02 -0.04 0.93 1.01 1uucA12 ILE 29 HD13 0.09 -0.06 -0.61 -0.04 0.88 0.25 1uucA12 GLN 30 H 0.01 0.15 0.10 -0.55 8.47 8.18 1uucA12 GLN 30 HA 0.05 0.08 0.54 -0.75 4.36 4.27 1uucA12 GLN 30 HB2 0.02 -0.04 0.18 -0.04 2.15 2.27 1uucA12 GLN 30 HB3 0.02 0.09 0.05 -0.04 2.02 2.14 1uucA12 GLN 30 HG2 0.02 0.03 0.00 -0.04 2.40 2.41 1uucA12 GLN 30 HG3 0.01 -0.01 0.01 -0.04 2.39 2.35 1uucA12 GLN 30 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 1uucA12 GLN 30 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1uucA12 SER 31 H 0.07 0.18 -0.01 -0.55 8.46 8.16 1uucA12 SER 31 HA 0.07 0.16 0.49 -0.75 4.49 4.45 1uucA12 SER 31 HB2 0.05 -0.21 0.16 -0.04 3.95 3.91 1uucA12 SER 31 HB3 0.09 -0.02 -0.02 -0.04 3.93 3.94 1uucA12 LEU 32 H 0.04 -0.03 0.18 -0.55 8.37 8.02 1uucA12 LEU 32 HA 0.02 0.32 0.88 -0.75 4.35 4.82 1uucA12 LEU 32 HB2 0.02 -0.04 0.02 -0.04 1.64 1.61 1uucA12 LEU 32 HB3 0.02 0.07 0.08 -0.04 1.64 1.77 1uucA12 LEU 32 HG 0.02 0.17 -0.22 -0.04 1.64 1.57 1uucA12 LEU 32 HD13 0.04 -0.10 -0.06 -0.04 0.93 0.76 1uucA12 LEU 32 HD23 0.02 0.00 -0.03 -0.04 0.89 0.85 1uucA12 ASP 33 H 0.02 -0.11 0.13 -0.55 8.40 7.89 1uucA12 ASP 33 HA 0.01 0.20 0.47 -0.75 4.63 4.55 1uucA12 ASP 33 HB2 0.01 -0.17 0.06 -0.04 2.71 2.57 1uucA12 ASP 33 HB3 0.00 0.11 0.10 -0.04 2.70 2.87 1uucA12 GLY 34 H 0.02 -0.01 -0.74 -0.55 8.43 7.15 1uucA12 GLY 34 HA2 0.01 0.08 0.17 -0.51 4.01 3.76 1uucA12 GLY 34 HA3 0.01 0.22 0.72 -0.51 4.01 4.44 1uucA12 ILE 35 H 0.02 -0.19 -0.15 -0.55 8.25 7.38 1uucA12 ILE 35 HA 0.01 0.32 0.72 -0.75 4.18 4.48 1uucA12 ILE 35 HB 0.02 -0.23 -0.00 -0.04 1.89 1.64 1uucA12 ILE 35 HG12 -0.01 0.20 -0.20 -0.04 1.49 1.45 1uucA12 ILE 35 HG13 0.00 -0.07 -0.29 -0.04 1.21 0.82 1uucA12 ILE 35 HG23 -0.01 -0.05 0.09 -0.04 0.93 0.93 1uucA12 ILE 35 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.72 1uucA12 MET 36 H 0.05 0.12 0.17 -0.55 8.47 8.25 1uucA12 MET 36 HA 0.07 0.24 0.87 -0.75 4.52 4.93 1uucA12 MET 36 HB2 0.07 -0.04 0.09 -0.04 2.15 2.23 1uucA12 MET 36 HB3 0.08 0.07 0.13 -0.04 2.03 2.26 1uucA12 MET 36 HG2 0.04 0.07 -0.06 -0.04 2.63 2.64 1uucA12 MET 36 HG3 0.03 -0.03 -0.15 -0.04 2.56 2.37 1uucA12 MET 36 HE3 0.03 0.01 -0.00 -0.04 2.10 2.09 1uucA12 PHE 37 H 0.10 -0.21 -0.08 -0.55 8.34 7.60 1uucA12 PHE 37 HA 0.03 0.21 0.43 -0.75 4.62 4.53 1uucA12 PHE 37 HB2 0.01 0.19 0.52 -0.04 3.15 3.82 1uucA12 PHE 37 HB3 0.02 -0.10 -0.25 -0.04 3.06 2.69 1uucA12 PHE 37 HD2 0.02 -0.03 -0.02 -0.04 7.28 7.20 1uucA12 PHE 37 HE2 -0.06 -0.04 -0.13 -0.04 7.38 7.10 1uucA12 PHE 37 HZ -0.17 -0.01 -0.07 -0.04 7.32 7.03 1uucA12 ILE 38 H -0.13 0.23 0.10 -0.55 8.25 7.89 1uucA12 ILE 38 HA -0.58 0.13 0.35 -0.75 4.18 3.32 1uucA12 ILE 38 HB -0.10 -0.07 0.07 -0.04 1.89 1.74 1uucA12 ILE 38 HG12 -0.23 0.11 0.08 -0.04 1.49 1.41 1uucA12 ILE 38 HG13 -0.12 -0.06 0.12 -0.04 1.21 1.10 1uucA12 ILE 38 HG23 -0.15 0.02 -0.01 -0.04 0.93 0.76 1uucA12 ILE 38 HD13 -0.06 0.03 0.03 -0.04 0.88 0.85 1uucA12 ASN 39 H -0.03 -0.17 -0.71 -0.55 8.53 7.08 1uucA12 ASN 39 HA -0.03 0.09 0.28 -0.75 4.76 4.35 1uucA12 ASN 39 HB2 0.03 -0.12 0.05 -0.04 2.88 2.79 1uucA12 ASN 39 HB3 0.06 0.07 0.06 -0.04 2.79 2.94 1uucA12 ASN 39 HD21 0.03 0.14 0.02 -0.04 7.03 7.17 1uucA12 ASN 39 HD22 0.05 0.01 0.05 -0.04 7.74 7.80 1uucA12 LYS 40 H 0.12 0.40 -0.07 -0.55 8.42 8.32 1uucA12 LYS 40 HA 0.15 -0.02 0.33 -0.75 4.32 4.03 1uucA12 LYS 40 HB2 0.46 0.04 0.06 -0.04 1.87 2.39 1uucA12 LYS 40 HB3 0.49 0.06 -0.05 -0.04 1.79 2.25 1uucA12 LYS 40 HG2 0.18 -0.04 0.01 -0.04 1.46 1.56 1uucA12 LYS 40 HG3 0.24 -0.05 0.06 -0.04 1.46 1.66 1uucA12 LYS 40 HD2 0.14 -0.01 -0.02 -0.04 1.69 1.76 1uucA12 LYS 40 HD3 0.34 0.05 0.01 -0.04 1.68 2.04 1uucA12 LYS 40 HE2 0.19 -0.05 -0.11 -0.04 2.99 2.99 1uucA12 LYS 40 HE3 0.07 0.01 0.05 -0.04 2.99 3.07 1uucA12 CYS 41 H 0.06 0.17 -0.22 -0.55 8.50 7.96 1uucA12 CYS 41 HA -0.81 0.05 0.43 -0.75 4.58 3.49 1uucA12 CYS 41 HB2 -0.44 -0.03 0.08 -0.04 2.97 2.55 1uucA12 CYS 41 HB3 -0.29 0.03 0.17 -0.04 2.97 2.84 1uucA12 ALA 42 H -0.14 0.88 0.12 -0.55 8.40 8.70 1uucA12 ALA 42 HA -0.12 0.04 0.40 -0.75 4.34 3.91 1uucA12 ALA 42 HB3 -0.08 -0.05 0.01 -0.04 1.41 1.26 1uucA12 THR 43 H -0.04 0.74 -0.30 -0.55 8.28 8.13 1uucA12 THR 43 HA -0.03 0.15 0.87 -0.75 4.39 4.62 1uucA12 THR 43 HB 0.01 -0.05 -0.05 -0.04 4.32 4.19 1uucA12 THR 43 HG23 -0.00 -0.04 -0.08 -0.04 1.22 1.06 1uucA12 CYS 44 H -0.01 1.00 0.25 -0.55 8.50 9.19 1uucA12 CYS 44 HA 0.02 -0.05 0.42 -0.75 4.58 4.22 1uucA12 CYS 44 HB2 -0.06 0.13 0.15 -0.04 2.97 3.14 1uucA12 CYS 44 HB3 0.06 -0.05 0.02 -0.04 2.97 2.97 1uucA12 LYS 45 H -0.12 0.47 -0.41 -0.55 8.42 7.80 1uucA12 LYS 45 HA -0.11 -0.01 0.38 -0.75 4.32 3.83 1uucA12 LYS 45 HB2 -0.17 0.22 0.14 -0.04 1.87 2.03 1uucA12 LYS 45 HB3 -0.10 0.01 0.03 -0.04 1.79 1.69 1uucA12 LYS 45 HG2 -0.09 0.00 -0.07 -0.04 1.46 1.26 1uucA12 LYS 45 HG3 -0.15 -0.11 0.12 -0.04 1.46 1.28 1uucA12 LYS 45 HD2 -0.15 0.02 0.03 -0.04 1.69 1.54 1uucA12 LYS 45 HD3 -0.10 0.01 0.00 -0.04 1.68 1.55 1uucA12 LYS 45 HE2 -0.15 -0.03 0.05 -0.04 2.99 2.82 1uucA12 LYS 45 HE3 -0.12 -0.01 0.02 -0.04 2.99 2.84 1uucA12 MET 46 H -0.05 0.30 -0.21 -0.55 8.47 7.96 1uucA12 MET 46 HA -0.03 0.07 0.51 -0.75 4.52 4.32 1uucA12 MET 46 HB2 -0.02 0.09 0.09 -0.04 2.15 2.27 1uucA12 MET 46 HB3 -0.02 -0.02 0.08 -0.04 2.03 2.02 1uucA12 MET 46 HG2 -0.03 0.00 0.02 -0.04 2.63 2.58 1uucA12 MET 46 HG3 -0.04 0.03 0.07 -0.04 2.56 2.58 1uucA12 MET 46 HE3 -0.02 0.01 0.08 -0.04 2.10 2.13 1uucA12 ILE 47 H -0.01 0.26 -0.34 -0.55 8.25 7.61 1uucA12 ILE 47 HA 0.01 0.05 0.53 -0.75 4.18 4.01 1uucA12 ILE 47 HB 0.02 0.03 0.16 -0.04 1.89 2.07 1uucA12 ILE 47 HG12 0.01 -0.03 -0.06 -0.04 1.49 1.38 1uucA12 ILE 47 HG13 0.01 0.31 -0.02 -0.04 1.21 1.46 1uucA12 ILE 47 HG23 0.03 -0.01 -0.03 -0.04 0.93 0.88 1uucA12 ILE 47 HD13 0.04 -0.05 -0.21 -0.04 0.88 0.62 1uucA12 LEU 48 H -0.01 0.90 -0.00 -0.55 8.37 8.71 1uucA12 LEU 48 HA 0.02 0.03 0.47 -0.75 4.35 4.11 1uucA12 LEU 48 HB2 -0.02 0.09 0.06 -0.04 1.64 1.74 1uucA12 LEU 48 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.52 1uucA12 LEU 48 HG 0.01 0.16 -0.05 -0.04 1.64 1.72 1uucA12 LEU 48 HD13 0.04 -0.02 -0.20 -0.04 0.93 0.70 1uucA12 LEU 48 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.79 1uucA12 GLU 49 H -0.02 0.36 -0.26 -0.55 8.60 8.14 1uucA12 GLU 49 HA -0.01 0.06 0.46 -0.75 4.29 4.05 1uucA12 GLU 49 HB2 -0.02 0.06 0.12 -0.04 2.09 2.21 1uucA12 GLU 49 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 1uucA12 GLU 49 HG2 -0.02 0.06 0.08 -0.04 2.34 2.41 1uucA12 GLU 49 HG3 -0.03 0.28 0.17 -0.04 2.34 2.71 1uucA12 LYS 50 H -0.00 0.31 -0.38 -0.55 8.42 7.79 1uucA12 LYS 50 HA 0.00 0.02 0.39 -0.75 4.32 3.97 1uucA12 LYS 50 HB2 0.00 0.08 0.16 -0.04 1.87 2.07 1uucA12 LYS 50 HB3 0.01 0.15 0.11 -0.04 1.79 2.01 1uucA12 LYS 50 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.28 1uucA12 LYS 50 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 1uucA12 LYS 50 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1uucA12 LYS 50 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1uucA12 LYS 50 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1uucA12 LYS 50 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1uucA12 GLU 51 H 0.01 0.32 -0.42 -0.55 8.60 7.96 1uucA12 GLU 51 HA 0.01 -0.01 0.36 -0.75 4.29 3.89 1uucA12 GLU 51 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 1uucA12 GLU 51 HB3 0.01 0.17 0.07 -0.04 1.99 2.20 1uucA12 GLU 51 HG2 0.01 -0.02 -0.13 -0.04 2.34 2.16 1uucA12 GLU 51 HG3 0.01 -0.04 0.04 -0.04 2.34 2.32 1uucA12 ALA 52 H 0.00 0.34 -0.37 -0.55 8.40 7.83 1uucA12 ALA 52 HA 0.00 -0.03 0.38 -0.75 4.34 3.94 1uucA12 ALA 52 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1uucA12 LYS 53 H 0.00 0.37 -0.38 -0.55 8.42 7.86 1uucA12 LYS 53 HA 0.00 0.02 0.37 -0.75 4.32 3.95 1uucA12 LYS 53 HB2 0.00 -0.08 0.14 -0.04 1.87 1.89 1uucA12 LYS 53 HB3 0.00 0.14 0.13 -0.04 1.79 2.02 1uucA12 LYS 53 HG2 0.00 0.01 -0.13 -0.04 1.46 1.30 1uucA12 LYS 53 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 1uucA12 LYS 53 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 1uucA12 LYS 53 HD3 0.00 -0.03 0.02 -0.04 1.68 1.62 1uucA12 LYS 53 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 1uucA12 LYS 53 HE3 0.00 0.10 -0.06 -0.04 2.99 3.00 1uucA12 SER 54 H 0.01 0.32 -0.30 -0.55 8.46 7.95 1uucA12 SER 54 HA 0.00 -0.04 0.37 -0.75 4.49 4.07 1uucA12 SER 54 HB2 0.01 0.11 0.06 -0.04 3.95 4.09 1uucA12 SER 54 HB3 0.01 -0.10 0.06 -0.04 3.93 3.86 1uucA12 GLN 55 H 0.00 0.30 -0.52 -0.55 8.47 7.72 1uucA12 GLN 55 HA 0.00 0.11 0.53 -0.75 4.36 4.25 1uucA12 GLN 55 HB2 0.00 0.12 0.11 -0.04 2.15 2.34 1uucA12 GLN 55 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 1uucA12 GLN 55 HG2 0.00 -0.01 -0.08 -0.04 2.40 2.27 1uucA12 GLN 55 HG3 0.00 0.02 -0.11 -0.04 2.39 2.26 1uucA12 GLN 55 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1uucA12 GLN 55 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60