============================================================================= 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. PHE 10 1.000 0.037 -4.446 -5.219 -99.200 -91.000 HIS 14 0.900 -6.995 7.798 -9.563 -99.200 -91.000 TYR 16 0.840 -10.268 6.997 -0.062 -99.200 -91.000 HIS 19 0.900 -14.313 10.895 3.205 -99.200 -91.000 TYR 38 0.840 -11.612 -4.840 5.654 -99.200 -91.000 TRP 42 1.040 -13.222 -2.333 0.117 -99.200 -91.000 TRP6 42 1.020 -12.686 -0.039 0.241 -99.200 -91.000 PHE 56 1.000 -4.119 -0.126 -0.057 -99.200 -91.000 TYR 60 0.840 -9.362 4.595 -5.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cucA12 GLY 1 HA2 -0.00 -0.11 0.15 -0.51 4.01 3.53 2cucA12 GLY 1 HA3 0.00 -0.00 0.04 -0.51 4.01 3.54 2cucA12 SER 2 H -0.00 0.06 0.05 -0.55 8.46 8.02 2cucA12 SER 2 HA -0.00 0.19 0.72 -0.75 4.49 4.65 2cucA12 SER 2 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 2cucA12 SER 2 HB3 -0.00 0.03 0.04 -0.04 3.93 3.97 2cucA12 SER 3 H -0.00 0.08 0.09 -0.55 8.46 8.07 2cucA12 SER 3 HA -0.01 0.19 0.93 -0.75 4.49 4.85 2cucA12 SER 3 HB2 -0.01 -0.00 -0.02 -0.04 3.95 3.88 2cucA12 SER 3 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.88 2cucA12 GLY 4 H -0.01 0.21 0.10 -0.55 8.43 8.18 2cucA12 GLY 4 HA2 -0.02 -0.06 0.09 -0.51 4.01 3.51 2cucA12 GLY 4 HA3 -0.01 0.26 0.75 -0.51 4.01 4.49 2cucA12 SER 5 H -0.02 0.13 -0.05 -0.55 8.46 7.97 2cucA12 SER 5 HA -0.02 0.05 0.59 -0.75 4.49 4.36 2cucA12 SER 5 HB2 -0.03 -0.00 0.12 -0.04 3.95 3.99 2cucA12 SER 5 HB3 -0.03 0.11 -0.09 -0.04 3.93 3.88 2cucA12 SER 6 H -0.00 0.20 0.03 -0.55 8.46 8.14 2cucA12 SER 6 HA 0.00 0.13 0.43 -0.75 4.49 4.29 2cucA12 SER 6 HB2 0.00 0.11 -0.05 -0.04 3.95 3.97 2cucA12 SER 6 HB3 0.01 -0.10 0.07 -0.04 3.93 3.87 2cucA12 GLY 7 H 0.02 -0.04 -0.12 -0.55 8.43 7.74 2cucA12 GLY 7 HA2 0.03 0.28 0.89 -0.51 4.01 4.70 2cucA12 GLY 7 HA3 0.04 -0.04 0.34 -0.51 4.01 3.83 2cucA12 ASN 8 H 0.06 0.16 0.09 -0.55 8.53 8.30 2cucA12 ASN 8 HA 0.12 0.21 0.95 -0.75 4.76 5.28 2cucA12 ASN 8 HB2 0.16 -0.08 0.13 -0.04 2.88 3.04 2cucA12 ASN 8 HB3 0.26 0.03 0.07 -0.04 2.79 3.10 2cucA12 ASN 8 HD21 0.08 -0.05 0.01 -0.04 7.03 7.02 2cucA12 ASN 8 HD22 0.06 -0.00 -0.02 -0.04 7.74 7.74 2cucA12 MET 9 H -0.03 0.26 0.14 -0.55 8.47 8.30 2cucA12 MET 9 HA 0.07 0.25 1.05 -0.75 4.52 5.14 2cucA12 MET 9 HB2 -0.11 0.01 0.06 -0.04 2.15 2.06 2cucA12 MET 9 HB3 -0.08 -0.03 -0.01 -0.04 2.03 1.86 2cucA12 MET 9 HG2 0.01 0.00 -0.34 -0.04 2.63 2.26 2cucA12 MET 9 HG3 -0.03 -0.02 -0.10 -0.04 2.56 2.38 2cucA12 MET 9 HE3 0.02 0.01 0.07 -0.04 2.10 2.16 2cucA12 PHE 10 H 0.10 0.29 0.29 -0.55 8.34 8.47 2cucA12 PHE 10 HA -0.02 0.17 0.72 -0.75 4.62 4.74 2cucA12 PHE 10 HB2 -0.01 -0.06 -0.11 -0.04 3.15 2.94 2cucA12 PHE 10 HB3 -0.06 0.05 -0.09 -0.04 3.06 2.93 2cucA12 PHE 10 HD2 0.03 -0.13 -0.56 -0.04 7.28 6.58 2cucA12 PHE 10 HE2 0.03 0.01 -0.12 -0.04 7.38 7.27 2cucA12 PHE 10 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 2cucA12 VAL 11 H 0.00 0.22 0.23 -0.55 8.24 8.14 2cucA12 VAL 11 HA -0.02 0.26 0.87 -0.75 4.13 4.49 2cucA12 VAL 11 HB -0.03 0.09 0.04 -0.04 2.12 2.18 2cucA12 VAL 11 HG13 -0.04 0.01 0.11 -0.04 0.97 1.01 2cucA12 VAL 11 HG23 -0.04 -0.00 -0.01 -0.04 0.95 0.85 2cucA12 ALA 12 H -0.03 -0.01 0.33 -0.55 8.40 8.14 2cucA12 ALA 12 HA -0.01 0.39 0.86 -0.75 4.34 4.83 2cucA12 ALA 12 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 2cucA12 LEU 13 H -0.05 -0.21 0.29 -0.55 8.37 7.86 2cucA12 LEU 13 HA -0.12 -0.08 0.40 -0.75 4.35 3.79 2cucA12 LEU 13 HB2 -0.30 0.31 0.08 -0.04 1.64 1.69 2cucA12 LEU 13 HB3 -0.24 0.01 0.18 -0.04 1.64 1.55 2cucA12 LEU 13 HG -0.08 -0.16 -0.01 -0.04 1.64 1.34 2cucA12 LEU 13 HD13 -0.06 0.02 -0.48 -0.04 0.93 0.37 2cucA12 LEU 13 HD23 -0.09 0.02 -0.03 -0.04 0.89 0.75 2cucA12 HIS 14 H 0.04 -0.01 -0.45 -0.55 8.41 7.44 2cucA12 HIS 14 HA 0.02 0.11 0.48 -0.75 4.63 4.48 2cucA12 HIS 14 HB2 0.06 0.11 -0.23 -0.04 3.26 3.16 2cucA12 HIS 14 HB3 0.14 -0.04 -0.12 -0.04 3.20 3.14 2cucA12 HIS 14 HD2 -0.51 0.06 -0.04 -0.04 6.97 6.44 2cucA12 HIS 14 HE1 -0.08 -0.06 0.06 -0.04 7.75 7.63 2cucA12 THR 15 H 0.22 0.25 0.06 -0.55 8.28 8.26 2cucA12 THR 15 HA 0.14 0.26 0.78 -0.75 4.39 4.82 2cucA12 THR 15 HB 0.09 0.03 0.20 -0.04 4.32 4.60 2cucA12 THR 15 HG23 0.06 0.02 -0.08 -0.04 1.22 1.19 2cucA12 TYR 16 H 0.24 0.33 0.05 -0.55 8.29 8.36 2cucA12 TYR 16 HA 0.09 0.18 0.89 -0.75 4.56 4.96 2cucA12 TYR 16 HB2 0.08 0.04 -0.06 -0.04 3.06 3.08 2cucA12 TYR 16 HB3 0.06 -0.15 0.23 -0.04 2.98 3.08 2cucA12 TYR 16 HD2 -0.00 0.01 -0.12 -0.04 7.15 7.00 2cucA12 TYR 16 HE2 0.00 -0.07 -0.08 -0.04 6.85 6.66 2cucA12 SER 17 H -0.23 0.22 0.06 -0.55 8.46 7.97 2cucA12 SER 17 HA -0.02 0.08 0.61 -0.75 4.49 4.40 2cucA12 SER 17 HB2 -0.03 -0.01 0.15 -0.04 3.95 4.02 2cucA12 SER 17 HB3 -0.04 0.08 0.02 -0.04 3.93 3.95 2cucA12 ALA 18 H 0.06 0.16 0.10 -0.55 8.40 8.18 2cucA12 ALA 18 HA 0.21 -0.09 0.16 -0.75 4.34 3.86 2cucA12 ALA 18 HB3 0.11 0.03 -0.15 -0.04 1.41 1.36 2cucA12 HIS 19 H 0.20 -0.04 0.20 -0.55 8.41 8.22 2cucA12 HIS 19 HA -0.04 0.25 0.87 -0.75 4.63 4.95 2cucA12 HIS 19 HB2 0.00 -0.08 0.14 -0.04 3.26 3.29 2cucA12 HIS 19 HB3 -0.01 -0.01 0.02 -0.04 3.20 3.15 2cucA12 HIS 19 HD2 -0.02 -0.03 0.02 -0.04 6.97 6.90 2cucA12 HIS 19 HE1 -0.13 -0.05 0.01 -0.04 7.75 7.55 2cucA12 ARG 20 H 0.11 -0.09 0.18 -0.55 8.46 8.11 2cucA12 ARG 20 HA 0.01 0.34 0.95 -0.75 4.34 4.89 2cucA12 ARG 20 HB2 -0.00 -0.07 0.14 -0.04 1.90 1.93 2cucA12 ARG 20 HB3 -0.03 -0.06 0.11 -0.04 1.80 1.78 2cucA12 ARG 20 HG2 0.00 0.13 0.05 -0.04 1.67 1.81 2cucA12 ARG 20 HG3 0.02 -0.01 -0.08 -0.04 1.67 1.55 2cucA12 ARG 20 HD2 -0.04 0.02 0.03 -0.04 3.22 3.19 2cucA12 ARG 20 HD3 -0.03 0.04 0.00 -0.04 3.22 3.19 2cucA12 PRO 21 HA 0.00 0.15 0.38 -0.51 4.44 4.46 2cucA12 PRO 21 HB2 -0.01 0.05 0.10 -0.04 2.28 2.38 2cucA12 PRO 21 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 2cucA12 PRO 21 HG2 -0.02 0.03 0.01 -0.04 2.03 2.00 2cucA12 PRO 21 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 2cucA12 PRO 21 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 2cucA12 PRO 21 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 2cucA12 GLU 22 H -0.03 -0.17 -0.77 -0.55 8.60 7.09 2cucA12 GLU 22 HA -0.05 0.29 0.93 -0.75 4.29 4.72 2cucA12 GLU 22 HB2 -0.14 -0.01 0.05 -0.04 2.09 1.96 2cucA12 GLU 22 HB3 -0.07 0.03 -0.05 -0.04 1.99 1.86 2cucA12 GLU 22 HG2 -0.09 -0.12 0.00 -0.04 2.34 2.10 2cucA12 GLU 22 HG3 -0.18 -0.00 -0.18 -0.04 2.34 1.93 2cucA12 GLU 23 H -0.01 -0.04 -0.04 -0.55 8.60 7.97 2cucA12 GLU 23 HA -0.01 0.08 0.60 -0.75 4.29 4.20 2cucA12 GLU 23 HB2 0.14 -0.07 0.19 -0.04 2.09 2.32 2cucA12 GLU 23 HB3 0.31 0.08 0.05 -0.04 1.99 2.39 2cucA12 GLU 23 HG2 0.01 0.19 0.11 -0.04 2.34 2.60 2cucA12 GLU 23 HG3 -0.04 -0.07 0.09 -0.04 2.34 2.28 2cucA12 LEU 24 H 0.13 0.28 0.02 -0.55 8.37 8.25 2cucA12 LEU 24 HA 0.12 0.20 0.74 -0.75 4.35 4.66 2cucA12 LEU 24 HB2 0.17 -0.13 -0.18 -0.04 1.64 1.45 2cucA12 LEU 24 HB3 0.31 -0.00 -0.16 -0.04 1.64 1.75 2cucA12 LEU 24 HG 0.12 -0.03 -0.43 -0.04 1.64 1.25 2cucA12 LEU 24 HD13 0.29 0.05 -0.01 -0.04 0.93 1.21 2cucA12 LEU 24 HD23 0.11 -0.05 -0.21 -0.04 0.89 0.70 2cucA12 ASP 25 H 0.12 0.18 0.06 -0.55 8.40 8.22 2cucA12 ASP 25 HA 0.25 0.22 0.64 -0.75 4.63 4.99 2cucA12 ASP 25 HB2 0.08 0.09 0.05 -0.04 2.71 2.89 2cucA12 ASP 25 HB3 0.09 -0.11 0.18 -0.04 2.70 2.82 2cucA12 LEU 26 H 0.28 0.26 0.39 -0.55 8.37 8.75 2cucA12 LEU 26 HA 0.07 0.09 0.67 -0.75 4.35 4.42 2cucA12 LEU 26 HB2 0.22 -0.13 0.05 -0.04 1.64 1.73 2cucA12 LEU 26 HB3 0.08 -0.04 0.06 -0.04 1.64 1.70 2cucA12 LEU 26 HG 0.09 0.16 0.07 -0.04 1.64 1.92 2cucA12 LEU 26 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 2cucA12 LEU 26 HD23 -0.10 0.01 -0.18 -0.04 0.89 0.57 2cucA12 GLN 27 H 0.05 0.11 0.13 -0.55 8.47 8.21 2cucA12 GLN 27 HA 0.07 0.10 0.82 -0.75 4.36 4.60 2cucA12 GLN 27 HB2 0.03 -0.08 0.00 -0.04 2.15 2.07 2cucA12 GLN 27 HB3 0.03 0.09 -0.13 -0.04 2.02 1.98 2cucA12 GLN 27 HG2 0.05 0.12 -0.14 -0.04 2.40 2.39 2cucA12 GLN 27 HG3 0.05 0.00 -0.38 -0.04 2.39 2.02 2cucA12 GLN 27 HE21 0.04 0.01 -0.09 -0.04 6.97 6.89 2cucA12 GLN 27 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 2cucA12 LYS 28 H 0.07 0.14 -0.38 -0.55 8.42 7.70 2cucA12 LYS 28 HA -0.01 -0.32 0.31 -0.75 4.32 3.55 2cucA12 LYS 28 HB2 0.04 -0.05 -0.13 -0.04 1.87 1.69 2cucA12 LYS 28 HB3 0.01 0.07 0.03 -0.04 1.79 1.87 2cucA12 LYS 28 HG2 -0.11 -0.14 -0.33 -0.04 1.46 0.85 2cucA12 LYS 28 HG3 -0.03 0.08 -0.15 -0.04 1.46 1.31 2cucA12 LYS 28 HD2 -0.02 0.02 -0.11 -0.04 1.69 1.53 2cucA12 LYS 28 HD3 -0.04 -0.02 -0.37 -0.04 1.68 1.20 2cucA12 LYS 28 HE2 -0.05 0.03 -0.04 -0.04 2.99 2.89 2cucA12 LYS 28 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.87 2cucA12 GLY 29 H -0.03 -0.31 0.42 -0.55 8.43 7.97 2cucA12 GLY 29 HA2 -0.03 -0.03 0.39 -0.51 4.01 3.83 2cucA12 GLY 29 HA3 -0.02 0.23 0.84 -0.51 4.01 4.56 2cucA12 GLU 30 H -0.01 -0.17 0.35 -0.55 8.60 8.23 2cucA12 GLU 30 HA -0.00 0.22 1.00 -0.75 4.29 4.76 2cucA12 GLU 30 HB2 0.01 -0.03 0.12 -0.04 2.09 2.14 2cucA12 GLU 30 HB3 0.01 0.23 0.00 -0.04 1.99 2.19 2cucA12 GLU 30 HG2 -0.00 -0.12 0.17 -0.04 2.34 2.35 2cucA12 GLU 30 HG3 -0.01 0.05 -0.35 -0.04 2.34 1.99 2cucA12 GLY 31 H 0.00 0.19 0.16 -0.55 8.43 8.24 2cucA12 GLY 31 HA2 -0.00 0.11 0.65 -0.51 4.01 4.26 2cucA12 GLY 31 HA3 0.01 0.07 0.33 -0.51 4.01 3.90 2cucA12 ILE 32 H 0.03 0.53 0.37 -0.55 8.25 8.63 2cucA12 ILE 32 HA 0.03 0.01 0.96 -0.75 4.18 4.43 2cucA12 ILE 32 HB -0.09 0.18 -0.01 -0.04 1.89 1.92 2cucA12 ILE 32 HG12 -0.07 -0.08 -0.20 -0.04 1.49 1.09 2cucA12 ILE 32 HG13 -0.07 -0.02 -0.52 -0.04 1.21 0.56 2cucA12 ILE 32 HG23 -0.05 -0.02 -0.43 -0.04 0.93 0.39 2cucA12 ILE 32 HD13 -0.40 -0.00 -0.22 -0.04 0.88 0.21 2cucA12 ARG 33 H 0.10 0.50 0.08 -0.55 8.46 8.59 2cucA12 ARG 33 HA 0.15 0.35 0.98 -0.75 4.34 5.07 2cucA12 ARG 33 HB2 0.07 -0.02 0.10 -0.04 1.90 2.02 2cucA12 ARG 33 HB3 0.08 -0.08 0.24 -0.04 1.80 2.00 2cucA12 ARG 33 HG2 0.09 0.05 -0.02 -0.04 1.67 1.74 2cucA12 ARG 33 HG3 0.08 0.22 0.18 -0.04 1.67 2.11 2cucA12 ARG 33 HD2 0.05 -0.01 0.03 -0.04 3.22 3.25 2cucA12 ARG 33 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 2cucA12 VAL 34 H 0.22 0.21 -0.11 -0.55 8.24 8.01 2cucA12 VAL 34 HA 0.14 -0.03 0.42 -0.75 4.13 3.90 2cucA12 VAL 34 HB -0.02 -0.02 0.03 -0.04 2.12 2.07 2cucA12 VAL 34 HG13 -0.08 0.04 -0.27 -0.04 0.97 0.62 2cucA12 VAL 34 HG23 -0.31 -0.01 -0.18 -0.04 0.95 0.40 2cucA12 LEU 35 H 0.03 0.45 0.59 -0.55 8.37 8.90 2cucA12 LEU 35 HA 0.04 0.16 0.87 -0.75 4.35 4.66 2cucA12 LEU 35 HB2 0.01 -0.15 0.13 -0.04 1.64 1.59 2cucA12 LEU 35 HB3 0.02 0.00 0.04 -0.04 1.64 1.67 2cucA12 LEU 35 HG 0.06 0.04 0.20 -0.04 1.64 1.90 2cucA12 LEU 35 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.76 2cucA12 LEU 35 HD23 0.05 0.00 -0.04 -0.04 0.89 0.86 2cucA12 GLY 36 H -0.02 0.09 0.18 -0.55 8.43 8.13 2cucA12 GLY 36 HA2 0.00 0.25 0.85 -0.51 4.01 4.60 2cucA12 GLY 36 HA3 -0.00 -0.00 0.30 -0.51 4.01 3.80 2cucA12 LYS 37 H 0.00 0.24 0.10 -0.55 8.42 8.20 2cucA12 LYS 37 HA -0.01 0.03 1.06 -0.75 4.32 4.65 2cucA12 LYS 37 HB2 -0.01 0.06 -0.08 -0.04 1.87 1.80 2cucA12 LYS 37 HB3 0.00 0.03 0.13 -0.04 1.79 1.90 2cucA12 LYS 37 HG2 0.01 -0.01 -0.27 -0.04 1.46 1.15 2cucA12 LYS 37 HG3 0.00 0.01 -0.00 -0.04 1.46 1.44 2cucA12 LYS 37 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 2cucA12 LYS 37 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 2cucA12 LYS 37 HE2 0.01 -0.05 -0.14 -0.04 2.99 2.77 2cucA12 LYS 37 HE3 0.01 -0.01 -0.11 -0.04 2.99 2.84 2cucA12 TYR 38 H 0.11 0.04 0.10 -0.55 8.29 7.99 2cucA12 TYR 38 HA -0.04 0.05 0.37 -0.75 4.56 4.19 2cucA12 TYR 38 HB2 -0.04 -0.08 -0.18 -0.04 3.06 2.71 2cucA12 TYR 38 HB3 0.09 0.02 -0.08 -0.04 2.98 2.98 2cucA12 TYR 38 HD2 -0.08 -0.02 -0.12 -0.04 7.15 6.89 2cucA12 TYR 38 HE2 -0.21 0.01 -0.07 -0.04 6.85 6.53 2cucA12 GLN 39 H 0.20 0.78 0.25 -0.55 8.47 9.15 2cucA12 GLN 39 HA 0.01 0.11 0.34 -0.75 4.36 4.06 2cucA12 GLN 39 HB2 0.01 -0.08 0.15 -0.04 2.15 2.18 2cucA12 GLN 39 HB3 -0.14 0.27 -0.04 -0.04 2.02 2.06 2cucA12 GLN 39 HG2 0.27 -0.10 -0.29 -0.04 2.40 2.23 2cucA12 GLN 39 HG3 0.29 0.02 -0.40 -0.04 2.39 2.26 2cucA12 GLN 39 HE21 -0.35 -0.03 -0.16 -0.04 6.97 6.40 2cucA12 GLN 39 HE22 -0.09 0.01 -0.08 -0.04 7.69 7.49 2cucA12 ASP 40 H 0.04 0.18 0.11 -0.55 8.40 8.19 2cucA12 ASP 40 HA 0.03 0.03 0.43 -0.75 4.63 4.36 2cucA12 ASP 40 HB2 0.04 0.00 0.21 -0.04 2.71 2.92 2cucA12 ASP 40 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 2cucA12 GLY 41 H -0.00 0.20 0.30 -0.55 8.43 8.39 2cucA12 GLY 41 HA2 -0.15 -0.05 0.42 -0.51 4.01 3.73 2cucA12 GLY 41 HA3 -0.14 0.25 0.90 -0.51 4.01 4.50 2cucA12 TRP 42 H 0.18 0.64 -0.13 -0.55 7.97 8.12 2cucA12 TRP 42 HA -0.06 0.21 0.98 -0.75 4.62 5.00 2cucA12 TRP 42 HB2 0.18 -0.04 -0.04 -0.04 3.23 3.29 2cucA12 TRP 42 HB3 -0.04 0.01 -0.11 -0.04 3.23 3.05 2cucA12 TRP 42 HD1 0.05 0.04 -0.26 -0.04 7.22 7.02 2cucA12 TRP 42 HE1 0.01 0.02 -0.10 -0.04 10.20 10.09 2cucA12 TRP 42 HE3 -0.21 -0.01 -0.49 -0.04 7.59 6.84 2cucA12 TRP 42 HZ2 -0.05 0.01 -0.04 -0.04 7.44 7.32 2cucA12 TRP 42 HZ3 -0.28 0.09 -0.04 -0.04 7.13 6.86 2cucA12 TRP 42 HH2 -0.16 -0.01 -0.01 -0.04 7.19 6.97 2cucA12 LEU 43 H -0.06 0.76 0.35 -0.55 8.37 8.86 2cucA12 LEU 43 HA -0.04 -0.12 1.05 -0.75 4.35 4.48 2cucA12 LEU 43 HB2 -0.17 0.02 -0.06 -0.04 1.64 1.39 2cucA12 LEU 43 HB3 -0.13 0.12 0.12 -0.04 1.64 1.71 2cucA12 LEU 43 HG -0.03 -0.14 -0.32 -0.04 1.64 1.11 2cucA12 LEU 43 HD13 -0.10 0.01 -0.07 -0.04 0.93 0.73 2cucA12 LEU 43 HD23 -0.02 0.04 -0.09 -0.04 0.89 0.79 2cucA12 LYS 44 H -0.16 0.61 0.26 -0.55 8.42 8.57 2cucA12 LYS 44 HA -0.46 0.33 1.08 -0.75 4.32 4.51 2cucA12 LYS 44 HB2 -0.11 -0.01 -0.11 -0.04 1.87 1.60 2cucA12 LYS 44 HB3 -0.07 -0.09 0.05 -0.04 1.79 1.63 2cucA12 LYS 44 HG2 -0.04 -0.13 -0.20 -0.04 1.46 1.04 2cucA12 LYS 44 HG3 -0.10 0.14 -0.06 -0.04 1.46 1.40 2cucA12 LYS 44 HD2 -0.03 -0.00 -0.11 -0.04 1.69 1.50 2cucA12 LYS 44 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.52 2cucA12 LYS 44 HE2 -0.02 -0.00 -0.11 -0.04 2.99 2.82 2cucA12 LYS 44 HE3 -0.05 0.05 -0.16 -0.04 2.99 2.79 2cucA12 GLY 45 H -0.21 0.52 0.34 -0.55 8.43 8.54 2cucA12 GLY 45 HA2 0.11 0.06 0.87 -0.51 4.01 4.54 2cucA12 GLY 45 HA3 0.44 -0.00 0.05 -0.51 4.01 3.98 2cucA12 LEU 46 H 0.13 0.65 0.19 -0.55 8.37 8.79 2cucA12 LEU 46 HA 0.10 0.31 1.08 -0.75 4.35 5.09 2cucA12 LEU 46 HB2 0.06 -0.00 -0.06 -0.04 1.64 1.60 2cucA12 LEU 46 HB3 0.07 0.02 0.16 -0.04 1.64 1.84 2cucA12 LEU 46 HG 0.04 0.01 -0.14 -0.04 1.64 1.51 2cucA12 LEU 46 HD13 0.05 -0.00 -0.46 -0.04 0.93 0.47 2cucA12 LEU 46 HD23 0.05 0.06 -0.49 -0.04 0.89 0.47 2cucA12 SER 47 H 0.09 0.69 0.28 -0.55 8.46 8.99 2cucA12 SER 47 HA 0.04 0.06 0.57 -0.75 4.49 4.41 2cucA12 SER 47 HB2 0.06 0.15 0.17 -0.04 3.95 4.30 2cucA12 SER 47 HB3 0.05 -0.38 0.32 -0.04 3.93 3.87 2cucA12 LEU 48 H 0.03 0.54 0.49 -0.55 8.37 8.88 2cucA12 LEU 48 HA 0.03 0.13 0.44 -0.75 4.35 4.21 2cucA12 LEU 48 HB2 0.02 -0.05 0.02 -0.04 1.64 1.59 2cucA12 LEU 48 HB3 0.02 0.02 0.11 -0.04 1.64 1.76 2cucA12 LEU 48 HG 0.05 0.02 0.04 -0.04 1.64 1.71 2cucA12 LEU 48 HD13 0.03 -0.02 -0.21 -0.04 0.93 0.69 2cucA12 LEU 48 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 2cucA12 LEU 49 H 0.02 -0.02 -0.30 -0.55 8.37 7.53 2cucA12 LEU 49 HA 0.01 0.18 0.65 -0.75 4.35 4.45 2cucA12 LEU 49 HB2 0.01 -0.12 0.16 -0.04 1.64 1.65 2cucA12 LEU 49 HB3 0.02 -0.12 0.15 -0.04 1.64 1.64 2cucA12 LEU 49 HG 0.01 0.06 0.01 -0.04 1.64 1.68 2cucA12 LEU 49 HD13 0.01 -0.02 0.01 -0.04 0.93 0.90 2cucA12 LEU 49 HD23 0.02 -0.01 -0.19 -0.04 0.89 0.67 2cucA12 THR 50 H 0.03 -0.08 0.02 -0.55 8.28 7.70 2cucA12 THR 50 HA 0.02 0.21 0.68 -0.75 4.39 4.55 2cucA12 THR 50 HB 0.03 0.05 -0.03 -0.04 4.32 4.33 2cucA12 THR 50 HG23 0.03 0.02 -0.03 -0.04 1.22 1.20 2cucA12 GLY 51 H 0.03 -0.05 0.13 -0.55 8.43 8.00 2cucA12 GLY 51 HA2 0.03 0.17 0.26 -0.51 4.01 3.96 2cucA12 GLY 51 HA3 0.03 0.20 0.84 -0.51 4.01 4.57 2cucA12 ARG 52 H 0.05 -0.11 0.19 -0.55 8.46 8.03 2cucA12 ARG 52 HA 0.04 0.25 0.84 -0.75 4.34 4.72 2cucA12 ARG 52 HB2 0.06 -0.08 0.03 -0.04 1.90 1.87 2cucA12 ARG 52 HB3 0.05 0.09 0.07 -0.04 1.80 1.96 2cucA12 ARG 52 HG2 0.04 -0.15 -0.13 -0.04 1.67 1.39 2cucA12 ARG 52 HG3 0.04 0.01 -0.01 -0.04 1.67 1.68 2cucA12 ARG 52 HD2 0.03 0.04 -0.04 -0.04 3.22 3.21 2cucA12 ARG 52 HD3 0.03 0.09 -0.34 -0.04 3.22 2.96 2cucA12 THR 53 H 0.04 0.25 0.17 -0.55 8.28 8.19 2cucA12 THR 53 HA 0.08 0.27 1.14 -0.75 4.39 5.13 2cucA12 THR 53 HB 0.02 0.02 0.11 -0.04 4.32 4.42 2cucA12 THR 53 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.02 2cucA12 GLY 54 H 0.07 0.39 0.28 -0.55 8.43 8.63 2cucA12 GLY 54 HA2 -0.05 0.25 0.59 -0.51 4.01 4.29 2cucA12 GLY 54 HA3 0.02 -0.02 0.00 -0.51 4.01 3.50 2cucA12 ILE 55 H -0.13 0.40 0.25 -0.55 8.25 8.22 2cucA12 ILE 55 HA -0.39 0.29 0.98 -0.75 4.18 4.30 2cucA12 ILE 55 HB -0.34 -0.01 -0.08 -0.04 1.89 1.42 2cucA12 ILE 55 HG12 -0.31 0.12 -0.09 -0.04 1.49 1.16 2cucA12 ILE 55 HG13 -0.29 -0.07 0.11 -0.04 1.21 0.92 2cucA12 ILE 55 HG23 -0.69 0.01 -0.14 -0.04 0.93 0.07 2cucA12 ILE 55 HD13 -0.77 0.00 -0.08 -0.04 0.88 -0.00 2cucA12 PHE 56 H -0.80 0.66 0.39 -0.55 8.34 8.04 2cucA12 PHE 56 HA -0.01 0.18 0.98 -0.75 4.62 5.02 2cucA12 PHE 56 HB2 -0.16 0.08 0.00 -0.04 3.15 3.03 2cucA12 PHE 56 HB3 -0.10 0.01 -0.07 -0.04 3.06 2.86 2cucA12 PHE 56 HD2 -0.05 -0.00 -0.32 -0.04 7.28 6.87 2cucA12 PHE 56 HE2 -0.08 -0.01 -0.19 -0.04 7.38 7.06 2cucA12 PHE 56 HZ -0.07 -0.06 -0.36 -0.04 7.32 6.78 2cucA12 PRO 57 HA -0.89 0.37 0.73 -0.51 4.44 4.13 2cucA12 PRO 57 HB2 -0.34 -0.09 0.07 -0.04 2.28 1.88 2cucA12 PRO 57 HB3 -1.15 0.08 0.16 -0.04 2.02 1.07 2cucA12 PRO 57 HG2 -0.84 -0.01 0.13 -0.04 2.03 1.27 2cucA12 PRO 57 HG3 -1.15 0.08 0.09 -0.04 2.03 1.01 2cucA12 PRO 57 HD2 -0.42 0.10 0.24 -0.04 3.68 3.56 2cucA12 PRO 57 HD3 -0.51 0.16 0.21 -0.04 3.65 3.48 2cucA12 SER 58 H -0.24 0.61 0.23 -0.55 8.46 8.51 2cucA12 SER 58 HA 0.05 0.10 0.38 -0.75 4.49 4.26 2cucA12 SER 58 HB2 -0.04 -0.04 -0.00 -0.04 3.95 3.82 2cucA12 SER 58 HB3 -0.06 -0.05 0.09 -0.04 3.93 3.87 2cucA12 ASP 59 H -0.08 0.06 -0.22 -0.55 8.40 7.61 2cucA12 ASP 59 HA 0.01 0.11 0.34 -0.75 4.63 4.34 2cucA12 ASP 59 HB2 0.05 -0.04 0.00 -0.04 2.71 2.69 2cucA12 ASP 59 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 2cucA12 TYR 60 H 0.20 0.27 -0.58 -0.55 8.29 7.63 2cucA12 TYR 60 HA 0.06 0.11 0.57 -0.75 4.56 4.53 2cucA12 TYR 60 HB2 -0.08 0.19 0.11 -0.04 3.06 3.24 2cucA12 TYR 60 HB3 -0.03 -0.05 0.01 -0.04 2.98 2.87 2cucA12 TYR 60 HD2 -0.03 -0.09 -0.12 -0.04 7.15 6.86 2cucA12 TYR 60 HE2 -0.04 -0.03 -0.09 -0.04 6.85 6.64 2cucA12 VAL 61 H 0.10 0.20 -0.21 -0.55 8.24 7.77 2cucA12 VAL 61 HA 0.07 0.40 1.00 -0.75 4.13 4.84 2cucA12 VAL 61 HB 0.22 -0.08 -0.12 -0.04 2.12 2.10 2cucA12 VAL 61 HG13 -0.38 -0.04 -0.28 -0.04 0.97 0.23 2cucA12 VAL 61 HG23 0.07 0.04 -0.00 -0.04 0.95 1.02 2cucA12 ILE 62 H 0.11 0.12 0.14 -0.55 8.25 8.07 2cucA12 ILE 62 HA 0.15 0.27 0.90 -0.75 4.18 4.75 2cucA12 ILE 62 HB 0.02 0.04 -0.08 -0.04 1.89 1.83 2cucA12 ILE 62 HG12 -0.00 0.09 -0.11 -0.04 1.49 1.42 2cucA12 ILE 62 HG13 0.03 0.04 0.02 -0.04 1.21 1.26 2cucA12 ILE 62 HG23 -0.04 -0.04 -0.09 -0.04 0.93 0.71 2cucA12 ILE 62 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2cucA12 PRO 63 HA -1.12 0.08 0.54 -0.51 4.44 3.43 2cucA12 PRO 63 HB2 -0.02 0.08 0.11 -0.04 2.28 2.40 2cucA12 PRO 63 HB3 0.28 0.00 0.12 -0.04 2.02 2.39 2cucA12 PRO 63 HG2 0.03 0.02 0.16 -0.04 2.03 2.19 2cucA12 PRO 63 HG3 0.13 0.02 0.10 -0.04 2.03 2.24 2cucA12 PRO 63 HD2 0.08 0.07 0.21 -0.04 3.68 4.00 2cucA12 PRO 63 HD3 0.27 0.21 0.21 -0.04 3.65 4.29 2cucA12 VAL 64 H -0.59 0.23 0.33 -0.55 8.24 7.67 2cucA12 VAL 64 HA -0.14 0.08 0.43 -0.75 4.13 3.75 2cucA12 VAL 64 HB -0.12 -0.03 0.06 -0.04 2.12 1.99 2cucA12 VAL 64 HG13 -0.15 -0.01 -0.00 -0.04 0.97 0.77 2cucA12 VAL 64 HG23 -0.23 -0.03 -0.03 -0.04 0.95 0.62 2cucA12 SER 65 H -0.08 0.19 0.12 -0.55 8.46 8.14 2cucA12 SER 65 HA -0.06 0.02 0.61 -0.75 4.49 4.31 2cucA12 SER 65 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.90 2cucA12 SER 65 HB3 -0.05 0.17 -0.23 -0.04 3.93 3.78 2cucA12 GLY 66 H -0.04 0.08 0.09 -0.55 8.43 8.02 2cucA12 GLY 66 HA2 -0.02 0.06 0.39 -0.51 4.01 3.93 2cucA12 GLY 66 HA3 -0.03 0.22 0.62 -0.51 4.01 4.32 2cucA12 PRO 67 HA -0.02 -0.10 0.36 -0.51 4.44 4.17 2cucA12 PRO 67 HB2 -0.01 0.07 -0.05 -0.04 2.28 2.24 2cucA12 PRO 67 HB3 -0.01 0.05 -0.40 -0.04 2.02 1.61 2cucA12 PRO 67 HG2 -0.01 0.07 0.12 -0.04 2.03 2.16 2cucA12 PRO 67 HG3 -0.01 0.09 0.05 -0.04 2.03 2.12 2cucA12 PRO 67 HD2 -0.02 0.14 0.18 -0.04 3.68 3.95 2cucA12 PRO 67 HD3 -0.02 0.12 0.18 -0.04 3.65 3.89 2cucA12 SER 68 H -0.03 0.05 0.22 -0.55 8.46 8.16 2cucA12 SER 68 HA -0.02 0.26 0.78 -0.75 4.49 4.76 2cucA12 SER 68 HB2 -0.04 -0.10 0.12 -0.04 3.95 3.90 2cucA12 SER 68 HB3 -0.03 0.04 -0.06 -0.04 3.93 3.84 2cucA12 SER 69 H -0.02 -0.01 0.11 -0.55 8.46 8.00 2cucA12 SER 69 HA -0.02 -0.01 0.30 -0.75 4.49 4.00 2cucA12 SER 69 HB2 -0.01 -0.08 -0.26 -0.04 3.95 3.55 2cucA12 SER 69 HB3 -0.01 0.21 0.15 -0.04 3.93 4.23 2cucA12 GLY 70 H -0.02 -0.04 -0.23 -0.55 8.43 7.59 2cucA12 GLY 70 HA2 -0.02 0.09 0.14 -0.51 4.01 3.71 2cucA12 GLY 70 HA3 -0.02 0.20 0.19 -0.51 4.01 3.87