============================================================================= 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 0.211 -4.426 -5.023 -99.200 -91.000 HIS 14 0.900 -7.461 7.533 -9.336 -99.200 -91.000 TYR 16 0.840 -10.372 7.009 0.134 -99.200 -91.000 HIS 19 0.900 -13.685 11.676 4.078 -99.200 -91.000 TYR 38 0.840 -11.656 -4.461 5.497 -99.200 -91.000 TRP 42 1.040 -13.188 -2.057 -0.111 -99.200 -91.000 TRP6 42 1.020 -12.643 0.235 0.008 -99.200 -91.000 PHE 56 1.000 -4.062 -0.026 -0.098 -99.200 -91.000 TYR 60 0.840 -9.155 4.536 -6.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cucA14 GLY 1 HA2 0.00 -0.03 0.16 -0.51 4.01 3.63 2cucA14 GLY 1 HA3 0.01 -0.05 0.11 -0.51 4.01 3.56 2cucA14 SER 2 H 0.01 0.13 0.05 -0.55 8.46 8.10 2cucA14 SER 2 HA 0.01 -0.04 0.38 -0.75 4.49 4.08 2cucA14 SER 2 HB2 0.01 -0.01 0.10 -0.04 3.95 4.00 2cucA14 SER 2 HB3 0.01 0.09 -0.06 -0.04 3.93 3.93 2cucA14 SER 3 H 0.01 0.03 0.19 -0.55 8.46 8.15 2cucA14 SER 3 HA 0.01 0.06 0.52 -0.75 4.49 4.33 2cucA14 SER 3 HB2 0.02 -0.06 0.16 -0.04 3.95 4.03 2cucA14 SER 3 HB3 0.02 0.08 -0.00 -0.04 3.93 3.98 2cucA14 GLY 4 H 0.01 0.06 0.13 -0.55 8.43 8.08 2cucA14 GLY 4 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 2cucA14 GLY 4 HA3 0.01 0.01 0.32 -0.51 4.01 3.83 2cucA14 SER 5 H 0.01 0.05 0.12 -0.55 8.46 8.09 2cucA14 SER 5 HA 0.01 0.01 0.39 -0.75 4.49 4.15 2cucA14 SER 5 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 2cucA14 SER 5 HB3 0.01 -0.02 0.16 -0.04 3.93 4.04 2cucA14 SER 6 H 0.02 0.11 0.25 -0.55 8.46 8.29 2cucA14 SER 6 HA 0.03 0.16 0.90 -0.75 4.49 4.83 2cucA14 SER 6 HB2 0.02 0.23 -0.07 -0.04 3.95 4.09 2cucA14 SER 6 HB3 0.03 -0.05 0.01 -0.04 3.93 3.88 2cucA14 GLY 7 H 0.04 0.15 0.00 -0.55 8.43 8.08 2cucA14 GLY 7 HA2 0.04 0.02 0.39 -0.51 4.01 3.95 2cucA14 GLY 7 HA3 0.03 0.08 0.42 -0.51 4.01 4.02 2cucA14 ASN 8 H 0.08 0.20 0.12 -0.55 8.53 8.37 2cucA14 ASN 8 HA 0.08 0.20 1.03 -0.75 4.76 5.32 2cucA14 ASN 8 HB2 0.40 -0.00 0.01 -0.04 2.88 3.24 2cucA14 ASN 8 HB3 0.19 0.04 0.04 -0.04 2.79 3.01 2cucA14 ASN 8 HD21 0.07 0.07 0.05 -0.04 7.03 7.19 2cucA14 ASN 8 HD22 0.09 -0.04 -0.03 -0.04 7.74 7.72 2cucA14 MET 9 H -0.06 0.24 0.17 -0.55 8.47 8.28 2cucA14 MET 9 HA 0.08 0.19 0.98 -0.75 4.52 5.01 2cucA14 MET 9 HB2 -0.10 0.07 0.09 -0.04 2.15 2.16 2cucA14 MET 9 HB3 -0.06 -0.03 0.01 -0.04 2.03 1.91 2cucA14 MET 9 HG2 0.01 -0.04 -0.27 -0.04 2.63 2.29 2cucA14 MET 9 HG3 -0.02 0.04 -0.07 -0.04 2.56 2.46 2cucA14 MET 9 HE3 0.03 -0.01 0.11 -0.04 2.10 2.19 2cucA14 PHE 10 H 0.11 0.25 0.36 -0.55 8.34 8.50 2cucA14 PHE 10 HA -0.01 0.19 0.73 -0.75 4.62 4.77 2cucA14 PHE 10 HB2 0.00 0.02 -0.09 -0.04 3.15 3.03 2cucA14 PHE 10 HB3 -0.05 0.05 -0.08 -0.04 3.06 2.94 2cucA14 PHE 10 HD2 0.03 -0.08 -0.54 -0.04 7.28 6.65 2cucA14 PHE 10 HE2 0.04 0.00 -0.15 -0.04 7.38 7.23 2cucA14 PHE 10 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.27 2cucA14 VAL 11 H 0.06 0.22 0.24 -0.55 8.24 8.20 2cucA14 VAL 11 HA -0.01 0.31 1.03 -0.75 4.13 4.70 2cucA14 VAL 11 HB -0.02 0.07 0.01 -0.04 2.12 2.14 2cucA14 VAL 11 HG13 -0.03 0.02 0.06 -0.04 0.97 0.98 2cucA14 VAL 11 HG23 -0.03 0.03 -0.09 -0.04 0.95 0.81 2cucA14 ALA 12 H -0.03 0.04 0.27 -0.55 8.40 8.14 2cucA14 ALA 12 HA -0.02 0.27 0.73 -0.75 4.34 4.57 2cucA14 ALA 12 HB3 0.00 -0.03 0.05 -0.04 1.41 1.39 2cucA14 LEU 13 H -0.04 -0.26 0.27 -0.55 8.37 7.80 2cucA14 LEU 13 HA -0.14 -0.07 0.39 -0.75 4.35 3.78 2cucA14 LEU 13 HB2 -0.24 0.34 0.37 -0.04 1.64 2.07 2cucA14 LEU 13 HB3 -0.24 -0.03 0.20 -0.04 1.64 1.53 2cucA14 LEU 13 HG -0.06 -0.01 -0.91 -0.04 1.64 0.62 2cucA14 LEU 13 HD13 -0.07 0.04 -0.05 -0.04 0.93 0.80 2cucA14 LEU 13 HD23 -0.07 -0.06 0.00 -0.04 0.89 0.73 2cucA14 HIS 14 H 0.04 -0.01 -0.18 -0.55 8.41 7.72 2cucA14 HIS 14 HA 0.01 0.10 0.45 -0.75 4.63 4.44 2cucA14 HIS 14 HB2 0.13 0.04 -0.30 -0.04 3.26 3.09 2cucA14 HIS 14 HB3 0.24 -0.01 -0.14 -0.04 3.20 3.25 2cucA14 HIS 14 HD2 -0.80 0.05 -0.08 -0.04 6.97 6.10 2cucA14 HIS 14 HE1 -0.11 -0.06 0.05 -0.04 7.75 7.59 2cucA14 THR 15 H 0.22 0.24 0.07 -0.55 8.28 8.26 2cucA14 THR 15 HA 0.14 0.29 0.77 -0.75 4.39 4.83 2cucA14 THR 15 HB 0.09 0.02 0.21 -0.04 4.32 4.60 2cucA14 THR 15 HG23 0.06 0.02 -0.06 -0.04 1.22 1.21 2cucA14 TYR 16 H 0.24 0.37 0.14 -0.55 8.29 8.49 2cucA14 TYR 16 HA 0.07 0.17 0.92 -0.75 4.56 4.97 2cucA14 TYR 16 HB2 0.06 0.02 -0.07 -0.04 3.06 3.03 2cucA14 TYR 16 HB3 0.06 -0.10 0.22 -0.04 2.98 3.12 2cucA14 TYR 16 HD2 -0.01 -0.02 -0.22 -0.04 7.15 6.86 2cucA14 TYR 16 HE2 0.02 -0.09 -0.09 -0.04 6.85 6.64 2cucA14 SER 17 H -0.25 0.21 0.09 -0.55 8.46 7.96 2cucA14 SER 17 HA 0.06 0.07 0.64 -0.75 4.49 4.50 2cucA14 SER 17 HB2 0.06 0.09 -0.02 -0.04 3.95 4.03 2cucA14 SER 17 HB3 0.02 0.01 0.03 -0.04 3.93 3.94 2cucA14 ALA 18 H 0.15 0.13 0.09 -0.55 8.40 8.22 2cucA14 ALA 18 HA 0.33 -0.07 0.21 -0.75 4.34 4.06 2cucA14 ALA 18 HB3 0.14 0.03 -0.18 -0.04 1.41 1.36 2cucA14 HIS 19 H 0.23 -0.02 0.23 -0.55 8.41 8.31 2cucA14 HIS 19 HA -0.01 0.23 0.87 -0.75 4.63 4.97 2cucA14 HIS 19 HB2 -0.00 -0.06 0.13 -0.04 3.26 3.29 2cucA14 HIS 19 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.17 2cucA14 HIS 19 HD2 -0.03 -0.03 0.01 -0.04 6.97 6.88 2cucA14 HIS 19 HE1 -0.10 -0.06 -0.03 -0.04 7.75 7.52 2cucA14 ARG 20 H 0.12 -0.09 0.18 -0.55 8.46 8.12 2cucA14 ARG 20 HA 0.02 0.34 0.96 -0.75 4.34 4.90 2cucA14 ARG 20 HB2 0.00 -0.07 0.14 -0.04 1.90 1.93 2cucA14 ARG 20 HB3 -0.02 -0.06 0.11 -0.04 1.80 1.78 2cucA14 ARG 20 HG2 0.01 0.13 0.05 -0.04 1.67 1.82 2cucA14 ARG 20 HG3 0.02 -0.01 -0.08 -0.04 1.67 1.55 2cucA14 ARG 20 HD2 -0.06 -0.03 0.00 -0.04 3.22 3.10 2cucA14 ARG 20 HD3 -0.03 0.01 0.03 -0.04 3.22 3.19 2cucA14 PRO 21 HA 0.00 0.15 0.39 -0.51 4.44 4.47 2cucA14 PRO 21 HB2 -0.01 0.05 0.10 -0.04 2.28 2.39 2cucA14 PRO 21 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2cucA14 PRO 21 HG2 -0.02 0.03 0.01 -0.04 2.03 2.00 2cucA14 PRO 21 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 2cucA14 PRO 21 HD2 -0.01 0.06 0.23 -0.04 3.68 3.91 2cucA14 PRO 21 HD3 -0.00 0.21 0.20 -0.04 3.65 4.02 2cucA14 GLU 22 H -0.03 -0.17 -0.75 -0.55 8.60 7.10 2cucA14 GLU 22 HA -0.05 0.29 0.93 -0.75 4.29 4.70 2cucA14 GLU 22 HB2 -0.15 -0.01 0.05 -0.04 2.09 1.94 2cucA14 GLU 22 HB3 -0.07 0.03 -0.06 -0.04 1.99 1.86 2cucA14 GLU 22 HG2 -0.09 -0.14 0.00 -0.04 2.34 2.07 2cucA14 GLU 22 HG3 -0.22 0.00 -0.17 -0.04 2.34 1.91 2cucA14 GLU 23 H -0.02 -0.04 -0.04 -0.55 8.60 7.96 2cucA14 GLU 23 HA -0.06 0.12 0.62 -0.75 4.29 4.21 2cucA14 GLU 23 HB2 0.13 -0.11 0.20 -0.04 2.09 2.27 2cucA14 GLU 23 HB3 0.26 0.09 0.04 -0.04 1.99 2.34 2cucA14 GLU 23 HG2 -0.03 0.16 0.09 -0.04 2.34 2.52 2cucA14 GLU 23 HG3 -0.06 -0.07 0.07 -0.04 2.34 2.24 2cucA14 LEU 24 H 0.05 0.29 0.06 -0.55 8.37 8.22 2cucA14 LEU 24 HA 0.10 0.21 0.75 -0.75 4.35 4.65 2cucA14 LEU 24 HB2 0.14 -0.14 -0.24 -0.04 1.64 1.36 2cucA14 LEU 24 HB3 0.26 0.01 -0.21 -0.04 1.64 1.66 2cucA14 LEU 24 HG 0.11 -0.04 -0.46 -0.04 1.64 1.21 2cucA14 LEU 24 HD13 0.27 0.06 0.01 -0.04 0.93 1.24 2cucA14 LEU 24 HD23 0.10 -0.07 -0.22 -0.04 0.89 0.66 2cucA14 ASP 25 H 0.12 0.16 0.06 -0.55 8.40 8.18 2cucA14 ASP 25 HA 0.24 0.29 0.67 -0.75 4.63 5.08 2cucA14 ASP 25 HB2 0.08 -0.04 0.17 -0.04 2.71 2.88 2cucA14 ASP 25 HB3 0.10 0.08 0.07 -0.04 2.70 2.91 2cucA14 LEU 26 H 0.25 0.39 0.40 -0.55 8.37 8.86 2cucA14 LEU 26 HA 0.06 0.09 0.71 -0.75 4.35 4.45 2cucA14 LEU 26 HB2 0.21 -0.14 0.09 -0.04 1.64 1.77 2cucA14 LEU 26 HB3 0.08 -0.03 0.05 -0.04 1.64 1.70 2cucA14 LEU 26 HG 0.07 0.17 0.06 -0.04 1.64 1.91 2cucA14 LEU 26 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.82 2cucA14 LEU 26 HD23 -0.10 0.01 -0.22 -0.04 0.89 0.54 2cucA14 GLN 27 H 0.04 0.13 0.11 -0.55 8.47 8.20 2cucA14 GLN 27 HA 0.07 0.12 0.86 -0.75 4.36 4.65 2cucA14 GLN 27 HB2 0.03 -0.07 0.04 -0.04 2.15 2.11 2cucA14 GLN 27 HB3 0.03 0.09 -0.09 -0.04 2.02 2.02 2cucA14 GLN 27 HG2 0.06 0.13 -0.28 -0.04 2.40 2.26 2cucA14 GLN 27 HG3 0.05 -0.00 -0.31 -0.04 2.39 2.08 2cucA14 GLN 27 HE21 0.03 -0.00 -0.06 -0.04 6.97 6.90 2cucA14 GLN 27 HE22 0.03 0.02 -0.06 -0.04 7.69 7.63 2cucA14 LYS 28 H 0.06 0.17 -0.35 -0.55 8.42 7.74 2cucA14 LYS 28 HA -0.02 -0.37 0.39 -0.75 4.32 3.57 2cucA14 LYS 28 HB2 0.02 -0.05 -0.09 -0.04 1.87 1.70 2cucA14 LYS 28 HB3 -0.01 0.09 0.03 -0.04 1.79 1.86 2cucA14 LYS 28 HG2 -0.08 -0.01 -0.13 -0.04 1.46 1.19 2cucA14 LYS 28 HG3 -0.15 0.14 -0.47 -0.04 1.46 0.95 2cucA14 LYS 28 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.55 2cucA14 LYS 28 HD3 -0.04 0.02 -0.09 -0.04 1.68 1.53 2cucA14 LYS 28 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.87 2cucA14 LYS 28 HE3 -0.12 0.02 -0.03 -0.04 2.99 2.82 2cucA14 GLY 29 H -0.03 -0.36 0.39 -0.55 8.43 7.88 2cucA14 GLY 29 HA2 -0.03 -0.01 0.40 -0.51 4.01 3.86 2cucA14 GLY 29 HA3 -0.02 0.21 0.78 -0.51 4.01 4.47 2cucA14 GLU 30 H -0.02 -0.19 0.32 -0.55 8.60 8.17 2cucA14 GLU 30 HA -0.00 0.21 0.99 -0.75 4.29 4.74 2cucA14 GLU 30 HB2 0.01 -0.06 0.15 -0.04 2.09 2.14 2cucA14 GLU 30 HB3 0.01 0.22 -0.03 -0.04 1.99 2.15 2cucA14 GLU 30 HG2 -0.00 -0.10 0.15 -0.04 2.34 2.34 2cucA14 GLU 30 HG3 -0.02 0.08 -0.24 -0.04 2.34 2.12 2cucA14 GLY 31 H 0.00 0.15 0.19 -0.55 8.43 8.22 2cucA14 GLY 31 HA2 0.00 0.23 0.73 -0.51 4.01 4.46 2cucA14 GLY 31 HA3 0.01 0.05 0.38 -0.51 4.01 3.93 2cucA14 ILE 32 H 0.04 0.59 0.46 -0.55 8.25 8.80 2cucA14 ILE 32 HA 0.03 -0.01 0.80 -0.75 4.18 4.25 2cucA14 ILE 32 HB -0.09 0.06 -0.19 -0.04 1.89 1.62 2cucA14 ILE 32 HG12 -0.08 -0.07 -0.18 -0.04 1.49 1.11 2cucA14 ILE 32 HG13 -0.07 -0.03 -0.98 -0.04 1.21 0.09 2cucA14 ILE 32 HG23 -0.02 -0.02 -0.42 -0.04 0.93 0.44 2cucA14 ILE 32 HD13 -0.44 -0.00 -0.32 -0.04 0.88 0.07 2cucA14 ARG 33 H 0.09 0.67 0.17 -0.55 8.46 8.84 2cucA14 ARG 33 HA 0.16 0.35 1.03 -0.75 4.34 5.13 2cucA14 ARG 33 HB2 0.07 -0.02 0.10 -0.04 1.90 2.02 2cucA14 ARG 33 HB3 0.08 -0.08 0.23 -0.04 1.80 1.98 2cucA14 ARG 33 HG2 0.08 0.05 -0.04 -0.04 1.67 1.72 2cucA14 ARG 33 HG3 0.09 0.14 0.11 -0.04 1.67 1.97 2cucA14 ARG 33 HD2 0.05 -0.01 0.00 -0.04 3.22 3.22 2cucA14 ARG 33 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 2cucA14 VAL 34 H 0.18 0.26 -0.02 -0.55 8.24 8.11 2cucA14 VAL 34 HA 0.10 -0.04 0.42 -0.75 4.13 3.86 2cucA14 VAL 34 HB -0.09 -0.01 0.05 -0.04 2.12 2.03 2cucA14 VAL 34 HG13 -0.10 0.04 -0.24 -0.04 0.97 0.63 2cucA14 VAL 34 HG23 -0.42 -0.01 -0.18 -0.04 0.95 0.30 2cucA14 LEU 35 H 0.02 0.40 0.61 -0.55 8.37 8.85 2cucA14 LEU 35 HA 0.03 0.15 0.85 -0.75 4.35 4.62 2cucA14 LEU 35 HB2 0.01 -0.14 0.13 -0.04 1.64 1.60 2cucA14 LEU 35 HB3 0.02 0.00 0.05 -0.04 1.64 1.67 2cucA14 LEU 35 HG 0.05 0.06 0.21 -0.04 1.64 1.93 2cucA14 LEU 35 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 2cucA14 LEU 35 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 2cucA14 GLY 36 H -0.02 0.11 0.19 -0.55 8.43 8.16 2cucA14 GLY 36 HA2 -0.00 0.24 0.85 -0.51 4.01 4.59 2cucA14 GLY 36 HA3 -0.01 -0.00 0.31 -0.51 4.01 3.80 2cucA14 LYS 37 H -0.00 0.24 0.10 -0.55 8.42 8.20 2cucA14 LYS 37 HA -0.01 0.03 1.05 -0.75 4.32 4.63 2cucA14 LYS 37 HB2 -0.01 0.06 -0.07 -0.04 1.87 1.81 2cucA14 LYS 37 HB3 -0.00 0.02 0.13 -0.04 1.79 1.89 2cucA14 LYS 37 HG2 0.01 0.01 -0.30 -0.04 1.46 1.13 2cucA14 LYS 37 HG3 0.02 0.04 -0.07 -0.04 1.46 1.40 2cucA14 LYS 37 HD2 0.00 0.03 -0.06 -0.04 1.69 1.62 2cucA14 LYS 37 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 2cucA14 LYS 37 HE2 0.02 -0.06 -0.16 -0.04 2.99 2.74 2cucA14 LYS 37 HE3 0.01 0.00 -0.13 -0.04 2.99 2.84 2cucA14 TYR 38 H 0.10 0.03 0.08 -0.55 8.29 7.95 2cucA14 TYR 38 HA -0.04 0.06 0.37 -0.75 4.56 4.19 2cucA14 TYR 38 HB2 -0.05 -0.08 -0.19 -0.04 3.06 2.70 2cucA14 TYR 38 HB3 0.08 -0.01 -0.08 -0.04 2.98 2.94 2cucA14 TYR 38 HD2 -0.09 -0.02 -0.13 -0.04 7.15 6.87 2cucA14 TYR 38 HE2 -0.20 0.01 -0.08 -0.04 6.85 6.54 2cucA14 GLN 39 H 0.23 0.67 0.21 -0.55 8.47 9.04 2cucA14 GLN 39 HA 0.02 0.12 0.36 -0.75 4.36 4.11 2cucA14 GLN 39 HB2 0.03 -0.06 0.14 -0.04 2.15 2.21 2cucA14 GLN 39 HB3 -0.09 0.24 -0.13 -0.04 2.02 2.00 2cucA14 GLN 39 HG2 0.28 -0.05 -0.26 -0.04 2.40 2.33 2cucA14 GLN 39 HG3 0.34 -0.09 -0.41 -0.04 2.39 2.20 2cucA14 GLN 39 HE21 -0.07 0.02 -0.09 -0.04 6.97 6.79 2cucA14 GLN 39 HE22 0.03 0.00 -0.05 -0.04 7.69 7.63 2cucA14 ASP 40 H 0.05 0.18 0.11 -0.55 8.40 8.19 2cucA14 ASP 40 HA 0.04 0.02 0.40 -0.75 4.63 4.34 2cucA14 ASP 40 HB2 0.05 0.00 0.21 -0.04 2.71 2.92 2cucA14 ASP 40 HB3 0.03 0.04 0.07 -0.04 2.70 2.80 2cucA14 GLY 41 H 0.01 0.18 0.28 -0.55 8.43 8.35 2cucA14 GLY 41 HA2 -0.13 -0.05 0.43 -0.51 4.01 3.75 2cucA14 GLY 41 HA3 -0.13 0.24 0.91 -0.51 4.01 4.52 2cucA14 TRP 42 H 0.20 0.62 -0.12 -0.55 7.97 8.12 2cucA14 TRP 42 HA -0.08 0.21 1.01 -0.75 4.62 5.00 2cucA14 TRP 42 HB2 0.15 -0.04 -0.02 -0.04 3.23 3.27 2cucA14 TRP 42 HB3 -0.14 0.01 -0.10 -0.04 3.23 2.96 2cucA14 TRP 42 HD1 0.05 0.05 -0.22 -0.04 7.22 7.05 2cucA14 TRP 42 HE1 -0.00 0.02 -0.09 -0.04 10.20 10.08 2cucA14 TRP 42 HE3 -0.26 -0.02 -0.52 -0.04 7.59 6.75 2cucA14 TRP 42 HZ2 -0.05 0.01 -0.05 -0.04 7.44 7.31 2cucA14 TRP 42 HZ3 -0.35 0.09 -0.01 -0.04 7.13 6.81 2cucA14 TRP 42 HH2 -0.15 -0.00 -0.01 -0.04 7.19 6.98 2cucA14 LEU 43 H -0.08 0.78 0.37 -0.55 8.37 8.89 2cucA14 LEU 43 HA -0.05 -0.14 1.00 -0.75 4.35 4.40 2cucA14 LEU 43 HB2 -0.21 0.02 -0.05 -0.04 1.64 1.36 2cucA14 LEU 43 HB3 -0.15 0.12 0.11 -0.04 1.64 1.68 2cucA14 LEU 43 HG -0.04 -0.17 -0.45 -0.04 1.64 0.94 2cucA14 LEU 43 HD13 -0.07 0.02 -0.07 -0.04 0.93 0.76 2cucA14 LEU 43 HD23 -0.02 0.07 -0.07 -0.04 0.89 0.84 2cucA14 LYS 44 H -0.17 0.55 0.23 -0.55 8.42 8.49 2cucA14 LYS 44 HA -0.46 0.37 1.10 -0.75 4.32 4.58 2cucA14 LYS 44 HB2 -0.09 -0.01 -0.10 -0.04 1.87 1.63 2cucA14 LYS 44 HB3 -0.06 -0.10 0.03 -0.04 1.79 1.62 2cucA14 LYS 44 HG2 -0.04 -0.15 -0.20 -0.04 1.46 1.02 2cucA14 LYS 44 HG3 -0.09 0.15 -0.06 -0.04 1.46 1.42 2cucA14 LYS 44 HD2 -0.01 -0.00 -0.11 -0.04 1.69 1.53 2cucA14 LYS 44 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.53 2cucA14 LYS 44 HE2 -0.01 -0.01 -0.11 -0.04 2.99 2.82 2cucA14 LYS 44 HE3 -0.03 0.06 -0.16 -0.04 2.99 2.81 2cucA14 GLY 45 H -0.23 0.52 0.34 -0.55 8.43 8.52 2cucA14 GLY 45 HA2 0.09 0.05 0.88 -0.51 4.01 4.52 2cucA14 GLY 45 HA3 0.41 -0.00 0.05 -0.51 4.01 3.95 2cucA14 LEU 46 H 0.13 0.67 0.21 -0.55 8.37 8.83 2cucA14 LEU 46 HA 0.10 0.36 1.08 -0.75 4.35 5.13 2cucA14 LEU 46 HB2 0.06 0.00 -0.06 -0.04 1.64 1.60 2cucA14 LEU 46 HB3 0.06 0.01 0.15 -0.04 1.64 1.83 2cucA14 LEU 46 HG 0.04 0.02 -0.15 -0.04 1.64 1.51 2cucA14 LEU 46 HD13 0.04 -0.03 -0.57 -0.04 0.93 0.34 2cucA14 LEU 46 HD23 0.05 0.05 -0.47 -0.04 0.89 0.48 2cucA14 SER 47 H 0.08 0.72 0.29 -0.55 8.46 9.01 2cucA14 SER 47 HA 0.03 0.14 0.67 -0.75 4.49 4.57 2cucA14 SER 47 HB2 0.05 0.14 0.18 -0.04 3.95 4.28 2cucA14 SER 47 HB3 0.04 -0.37 0.33 -0.04 3.93 3.89 2cucA14 LEU 48 H 0.03 0.37 0.20 -0.55 8.37 8.42 2cucA14 LEU 48 HA 0.03 0.14 0.37 -0.75 4.35 4.13 2cucA14 LEU 48 HB2 0.02 -0.07 -0.03 -0.04 1.64 1.52 2cucA14 LEU 48 HB3 0.02 0.05 0.07 -0.04 1.64 1.74 2cucA14 LEU 48 HG 0.04 -0.04 -0.06 -0.04 1.64 1.55 2cucA14 LEU 48 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 2cucA14 LEU 48 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 2cucA14 LEU 49 H 0.02 0.04 -0.29 -0.55 8.37 7.60 2cucA14 LEU 49 HA 0.01 0.18 0.62 -0.75 4.35 4.40 2cucA14 LEU 49 HB2 0.01 -0.10 0.17 -0.04 1.64 1.68 2cucA14 LEU 49 HB3 0.02 -0.12 0.18 -0.04 1.64 1.68 2cucA14 LEU 49 HG 0.01 0.06 -0.02 -0.04 1.64 1.65 2cucA14 LEU 49 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 2cucA14 LEU 49 HD23 0.02 -0.02 -0.20 -0.04 0.89 0.65 2cucA14 THR 50 H 0.02 -0.05 0.03 -0.55 8.28 7.74 2cucA14 THR 50 HA 0.02 0.18 0.62 -0.75 4.39 4.46 2cucA14 THR 50 HB 0.03 0.04 -0.03 -0.04 4.32 4.32 2cucA14 THR 50 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 2cucA14 GLY 51 H 0.03 0.01 0.08 -0.55 8.43 8.00 2cucA14 GLY 51 HA2 0.03 0.16 0.26 -0.51 4.01 3.95 2cucA14 GLY 51 HA3 0.03 0.17 0.73 -0.51 4.01 4.42 2cucA14 ARG 52 H 0.05 -0.08 0.17 -0.55 8.46 8.05 2cucA14 ARG 52 HA 0.04 0.26 0.87 -0.75 4.34 4.75 2cucA14 ARG 52 HB2 0.06 -0.09 0.06 -0.04 1.90 1.89 2cucA14 ARG 52 HB3 0.05 0.08 0.06 -0.04 1.80 1.94 2cucA14 ARG 52 HG2 0.04 -0.11 -0.16 -0.04 1.67 1.40 2cucA14 ARG 52 HG3 0.05 -0.00 -0.02 -0.04 1.67 1.66 2cucA14 ARG 52 HD2 0.03 0.03 -0.05 -0.04 3.22 3.20 2cucA14 ARG 52 HD3 0.03 0.11 -0.52 -0.04 3.22 2.80 2cucA14 THR 53 H 0.04 0.25 0.15 -0.55 8.28 8.17 2cucA14 THR 53 HA 0.07 0.29 1.11 -0.75 4.39 5.11 2cucA14 THR 53 HB 0.02 0.02 0.11 -0.04 4.32 4.43 2cucA14 THR 53 HG23 0.02 -0.00 -0.15 -0.04 1.22 1.04 2cucA14 GLY 54 H 0.07 0.39 0.24 -0.55 8.43 8.58 2cucA14 GLY 54 HA2 -0.05 0.23 0.53 -0.51 4.01 4.21 2cucA14 GLY 54 HA3 0.00 -0.03 -0.10 -0.51 4.01 3.37 2cucA14 ILE 55 H -0.16 0.50 0.32 -0.55 8.25 8.37 2cucA14 ILE 55 HA -0.41 0.30 1.00 -0.75 4.18 4.32 2cucA14 ILE 55 HB -0.43 -0.03 -0.08 -0.04 1.89 1.31 2cucA14 ILE 55 HG12 -0.34 0.20 -0.10 -0.04 1.49 1.21 2cucA14 ILE 55 HG13 -0.38 -0.07 0.09 -0.04 1.21 0.81 2cucA14 ILE 55 HG23 -0.71 0.01 -0.15 -0.04 0.93 0.04 2cucA14 ILE 55 HD13 -0.89 -0.00 -0.09 -0.04 0.88 -0.15 2cucA14 PHE 56 H -0.83 0.71 0.39 -0.55 8.34 8.05 2cucA14 PHE 56 HA -0.04 0.19 0.97 -0.75 4.62 4.98 2cucA14 PHE 56 HB2 -0.17 0.08 -0.01 -0.04 3.15 3.01 2cucA14 PHE 56 HB3 -0.13 -0.00 -0.09 -0.04 3.06 2.80 2cucA14 PHE 56 HD2 -0.06 -0.01 -0.35 -0.04 7.28 6.81 2cucA14 PHE 56 HE2 -0.10 0.01 -0.20 -0.04 7.38 7.04 2cucA14 PHE 56 HZ -0.09 -0.06 -0.37 -0.04 7.32 6.76 2cucA14 PRO 57 HA -0.87 0.33 0.71 -0.51 4.44 4.10 2cucA14 PRO 57 HB2 -0.39 -0.08 0.08 -0.04 2.28 1.85 2cucA14 PRO 57 HB3 -1.16 0.07 0.14 -0.04 2.02 1.03 2cucA14 PRO 57 HG2 -0.94 -0.00 0.14 -0.04 2.03 1.19 2cucA14 PRO 57 HG3 -1.19 0.07 0.09 -0.04 2.03 0.96 2cucA14 PRO 57 HD2 -0.35 0.10 0.22 -0.04 3.68 3.61 2cucA14 PRO 57 HD3 -0.52 0.16 0.21 -0.04 3.65 3.45 2cucA14 SER 58 H -0.22 0.70 0.31 -0.55 8.46 8.70 2cucA14 SER 58 HA 0.07 0.08 0.37 -0.75 4.49 4.25 2cucA14 SER 58 HB2 0.01 0.09 0.04 -0.04 3.95 4.05 2cucA14 SER 58 HB3 -0.03 -0.04 -0.03 -0.04 3.93 3.79 2cucA14 ASP 59 H -0.08 0.07 -0.24 -0.55 8.40 7.60 2cucA14 ASP 59 HA 0.03 0.09 0.33 -0.75 4.63 4.33 2cucA14 ASP 59 HB2 -0.03 -0.05 0.09 -0.04 2.71 2.68 2cucA14 ASP 59 HB3 0.10 0.00 -0.05 -0.04 2.70 2.71 2cucA14 TYR 60 H 0.21 0.33 -0.54 -0.55 8.29 7.74 2cucA14 TYR 60 HA 0.08 0.07 0.54 -0.75 4.56 4.50 2cucA14 TYR 60 HB2 -0.05 0.21 0.12 -0.04 3.06 3.30 2cucA14 TYR 60 HB3 0.00 -0.04 -0.02 -0.04 2.98 2.89 2cucA14 TYR 60 HD2 -0.00 -0.09 -0.16 -0.04 7.15 6.86 2cucA14 TYR 60 HE2 -0.08 -0.04 -0.10 -0.04 6.85 6.58 2cucA14 VAL 61 H 0.12 0.19 -0.16 -0.55 8.24 7.84 2cucA14 VAL 61 HA 0.08 0.33 1.00 -0.75 4.13 4.78 2cucA14 VAL 61 HB 0.25 -0.11 -0.04 -0.04 2.12 2.17 2cucA14 VAL 61 HG13 -0.32 -0.04 -0.22 -0.04 0.97 0.35 2cucA14 VAL 61 HG23 0.08 -0.00 0.01 -0.04 0.95 1.00 2cucA14 ILE 62 H 0.11 0.09 0.15 -0.55 8.25 8.05 2cucA14 ILE 62 HA 0.14 0.26 0.88 -0.75 4.18 4.71 2cucA14 ILE 62 HB 0.02 0.05 -0.05 -0.04 1.89 1.87 2cucA14 ILE 62 HG12 -0.00 0.06 -0.11 -0.04 1.49 1.39 2cucA14 ILE 62 HG13 0.04 0.04 0.03 -0.04 1.21 1.28 2cucA14 ILE 62 HG23 -0.04 -0.04 -0.12 -0.04 0.93 0.69 2cucA14 ILE 62 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.77 2cucA14 PRO 63 HA -1.14 0.12 0.51 -0.51 4.44 3.43 2cucA14 PRO 63 HB2 -0.05 0.03 0.07 -0.04 2.28 2.28 2cucA14 PRO 63 HB3 0.20 0.01 0.10 -0.04 2.02 2.30 2cucA14 PRO 63 HG2 0.02 -0.00 0.15 -0.04 2.03 2.15 2cucA14 PRO 63 HG3 0.12 0.02 0.09 -0.04 2.03 2.22 2cucA14 PRO 63 HD2 0.07 0.07 0.20 -0.04 3.68 3.98 2cucA14 PRO 63 HD3 0.26 0.22 0.20 -0.04 3.65 4.29 2cucA14 VAL 64 H -0.55 0.30 0.33 -0.55 8.24 7.77 2cucA14 VAL 64 HA -0.13 0.02 0.52 -0.75 4.13 3.78 2cucA14 VAL 64 HB -0.11 0.05 0.05 -0.04 2.12 2.07 2cucA14 VAL 64 HG13 -0.14 -0.01 -0.02 -0.04 0.97 0.76 2cucA14 VAL 64 HG23 -0.20 0.01 -0.03 -0.04 0.95 0.69 2cucA14 SER 65 H -0.08 0.06 0.17 -0.55 8.46 8.06 2cucA14 SER 65 HA -0.06 0.08 0.53 -0.75 4.49 4.29 2cucA14 SER 65 HB2 -0.04 0.01 0.10 -0.04 3.95 3.98 2cucA14 SER 65 HB3 -0.04 0.06 0.01 -0.04 3.93 3.92 2cucA14 GLY 66 H -0.03 0.04 0.07 -0.55 8.43 7.96 2cucA14 GLY 66 HA2 -0.03 0.13 0.37 -0.51 4.01 3.97 2cucA14 GLY 66 HA3 -0.02 0.02 0.37 -0.51 4.01 3.87 2cucA14 PRO 67 HA -0.02 0.11 0.41 -0.51 4.44 4.44 2cucA14 PRO 67 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 2cucA14 PRO 67 HB3 -0.01 0.03 0.10 -0.04 2.02 2.09 2cucA14 PRO 67 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 2cucA14 PRO 67 HG3 -0.01 0.06 0.07 -0.04 2.03 2.10 2cucA14 PRO 67 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 2cucA14 PRO 67 HD3 -0.01 0.15 0.17 -0.04 3.65 3.91 2cucA14 SER 68 H -0.01 0.13 -0.26 -0.55 8.46 7.77 2cucA14 SER 68 HA -0.01 0.14 0.73 -0.75 4.49 4.59 2cucA14 SER 68 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.86 2cucA14 SER 68 HB3 -0.01 0.06 -0.05 -0.04 3.93 3.89 2cucA14 SER 69 H -0.01 0.17 0.03 -0.55 8.46 8.10 2cucA14 SER 69 HA -0.01 -0.01 0.39 -0.75 4.49 4.10 2cucA14 SER 69 HB2 -0.01 0.02 0.04 -0.04 3.95 3.95 2cucA14 SER 69 HB3 -0.01 0.03 0.09 -0.04 3.93 4.00 2cucA14 GLY 70 H -0.01 0.12 0.13 -0.55 8.43 8.12 2cucA14 GLY 70 HA2 -0.00 0.03 0.22 -0.51 4.01 3.74 2cucA14 GLY 70 HA3 -0.00 0.09 0.23 -0.51 4.01 3.82