============================================================================= 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 0.368 -4.608 -4.960 -99.200 -91.000 HIS 14 0.900 -7.179 7.961 -9.397 -99.200 -91.000 TYR 16 0.840 -10.287 7.222 0.053 -99.200 -91.000 HIS 19 0.900 -14.028 11.358 3.636 -99.200 -91.000 TYR 38 0.840 -11.404 -4.598 5.759 -99.200 -91.000 TRP 42 1.040 -13.208 -2.275 0.142 -99.200 -91.000 TRP6 42 1.020 -12.634 0.007 0.312 -99.200 -91.000 PHE 56 1.000 -4.143 -0.036 -0.255 -99.200 -91.000 TYR 60 0.840 -9.479 4.627 -5.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cucA13 GLY 1 HA2 0.01 -0.01 0.12 -0.51 4.01 3.61 2cucA13 GLY 1 HA3 0.01 -0.02 0.18 -0.51 4.01 3.67 2cucA13 SER 2 H 0.01 0.13 0.06 -0.55 8.46 8.12 2cucA13 SER 2 HA 0.01 0.05 0.55 -0.75 4.49 4.34 2cucA13 SER 2 HB2 0.01 -0.00 0.18 -0.04 3.95 4.10 2cucA13 SER 2 HB3 0.01 -0.04 0.02 -0.04 3.93 3.88 2cucA13 SER 3 H 0.01 0.29 0.28 -0.55 8.46 8.49 2cucA13 SER 3 HA 0.01 0.08 0.58 -0.75 4.49 4.41 2cucA13 SER 3 HB2 0.01 0.04 -0.08 -0.04 3.95 3.88 2cucA13 SER 3 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.87 2cucA13 GLY 4 H 0.01 0.28 0.01 -0.55 8.43 8.19 2cucA13 GLY 4 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 2cucA13 GLY 4 HA3 0.01 0.13 0.89 -0.51 4.01 4.52 2cucA13 SER 5 H 0.01 0.13 0.02 -0.55 8.46 8.07 2cucA13 SER 5 HA 0.01 0.09 0.37 -0.75 4.49 4.21 2cucA13 SER 5 HB2 0.01 -0.08 0.10 -0.04 3.95 3.95 2cucA13 SER 5 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 2cucA13 SER 6 H 0.02 -0.02 -0.15 -0.55 8.46 7.76 2cucA13 SER 6 HA 0.03 -0.03 0.29 -0.75 4.49 4.02 2cucA13 SER 6 HB2 0.02 -0.05 -0.04 -0.04 3.95 3.85 2cucA13 SER 6 HB3 0.03 0.04 -0.05 -0.04 3.93 3.90 2cucA13 GLY 7 H 0.05 0.04 0.06 -0.55 8.43 8.03 2cucA13 GLY 7 HA2 0.04 0.01 0.35 -0.51 4.01 3.89 2cucA13 GLY 7 HA3 0.02 0.15 0.46 -0.51 4.01 4.14 2cucA13 ASN 8 H 0.08 0.15 0.10 -0.55 8.53 8.31 2cucA13 ASN 8 HA 0.14 0.23 1.00 -0.75 4.76 5.37 2cucA13 ASN 8 HB2 0.39 0.01 0.05 -0.04 2.88 3.29 2cucA13 ASN 8 HB3 0.15 -0.03 0.04 -0.04 2.79 2.92 2cucA13 ASN 8 HD21 0.08 -0.13 0.07 -0.04 7.03 7.01 2cucA13 ASN 8 HD22 0.07 0.01 0.00 -0.04 7.74 7.78 2cucA13 MET 9 H -0.04 0.31 0.19 -0.55 8.47 8.38 2cucA13 MET 9 HA 0.11 0.20 1.00 -0.75 4.52 5.08 2cucA13 MET 9 HB2 -0.09 0.13 0.07 -0.04 2.15 2.22 2cucA13 MET 9 HB3 -0.05 -0.05 -0.05 -0.04 2.03 1.84 2cucA13 MET 9 HG2 0.03 -0.01 -0.38 -0.04 2.63 2.23 2cucA13 MET 9 HG3 -0.01 0.00 -0.11 -0.04 2.56 2.40 2cucA13 MET 9 HE3 0.04 -0.02 -0.04 -0.04 2.10 2.05 2cucA13 PHE 10 H 0.17 0.46 0.25 -0.55 8.34 8.67 2cucA13 PHE 10 HA -0.01 0.25 0.87 -0.75 4.62 4.98 2cucA13 PHE 10 HB2 0.01 -0.03 -0.03 -0.04 3.15 3.06 2cucA13 PHE 10 HB3 -0.02 -0.01 -0.04 -0.04 3.06 2.95 2cucA13 PHE 10 HD2 0.04 -0.09 -0.50 -0.04 7.28 6.69 2cucA13 PHE 10 HE2 0.04 -0.01 -0.10 -0.04 7.38 7.28 2cucA13 PHE 10 HZ 0.04 0.01 -0.03 -0.04 7.32 7.30 2cucA13 VAL 11 H -0.01 0.24 0.22 -0.55 8.24 8.14 2cucA13 VAL 11 HA -0.01 0.21 0.84 -0.75 4.13 4.41 2cucA13 VAL 11 HB -0.03 0.10 0.01 -0.04 2.12 2.15 2cucA13 VAL 11 HG13 -0.04 -0.02 0.05 -0.04 0.97 0.92 2cucA13 VAL 11 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.83 2cucA13 ALA 12 H -0.03 0.03 0.32 -0.55 8.40 8.17 2cucA13 ALA 12 HA -0.03 0.31 0.74 -0.75 4.34 4.61 2cucA13 ALA 12 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.42 2cucA13 LEU 13 H -0.04 -0.21 0.26 -0.55 8.37 7.84 2cucA13 LEU 13 HA -0.12 -0.07 0.37 -0.75 4.35 3.78 2cucA13 LEU 13 HB2 -0.23 0.37 0.20 -0.04 1.64 1.94 2cucA13 LEU 13 HB3 -0.23 -0.02 0.18 -0.04 1.64 1.54 2cucA13 LEU 13 HG -0.08 -0.17 -0.10 -0.04 1.64 1.26 2cucA13 LEU 13 HD13 -0.05 0.06 -0.58 -0.04 0.93 0.32 2cucA13 LEU 13 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.73 2cucA13 HIS 14 H 0.04 0.00 -0.25 -0.55 8.41 7.66 2cucA13 HIS 14 HA 0.02 0.12 0.45 -0.75 4.63 4.46 2cucA13 HIS 14 HB2 0.07 0.08 -0.31 -0.04 3.26 3.07 2cucA13 HIS 14 HB3 0.16 -0.04 -0.13 -0.04 3.20 3.15 2cucA13 HIS 14 HD2 -0.50 0.08 -0.04 -0.04 6.97 6.46 2cucA13 HIS 14 HE1 -0.08 -0.06 0.06 -0.04 7.75 7.62 2cucA13 THR 15 H 0.23 0.24 0.06 -0.55 8.28 8.26 2cucA13 THR 15 HA 0.14 0.33 0.91 -0.75 4.39 5.01 2cucA13 THR 15 HB 0.09 0.02 0.21 -0.04 4.32 4.60 2cucA13 THR 15 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 2cucA13 TYR 16 H 0.23 0.47 0.16 -0.55 8.29 8.61 2cucA13 TYR 16 HA 0.07 0.18 0.94 -0.75 4.56 5.00 2cucA13 TYR 16 HB2 0.08 0.04 -0.05 -0.04 3.06 3.09 2cucA13 TYR 16 HB3 0.06 -0.14 0.24 -0.04 2.98 3.09 2cucA13 TYR 16 HD2 0.00 0.00 -0.13 -0.04 7.15 6.98 2cucA13 TYR 16 HE2 -0.00 -0.08 -0.08 -0.04 6.85 6.64 2cucA13 SER 17 H -0.26 0.22 0.07 -0.55 8.46 7.94 2cucA13 SER 17 HA 0.00 0.08 0.65 -0.75 4.49 4.46 2cucA13 SER 17 HB2 -0.02 -0.01 0.15 -0.04 3.95 4.04 2cucA13 SER 17 HB3 -0.02 0.08 0.01 -0.04 3.93 3.97 2cucA13 ALA 18 H 0.10 0.15 0.07 -0.55 8.40 8.17 2cucA13 ALA 18 HA 0.29 -0.09 0.17 -0.75 4.34 3.95 2cucA13 ALA 18 HB3 0.13 0.03 -0.19 -0.04 1.41 1.34 2cucA13 HIS 19 H 0.22 -0.04 0.21 -0.55 8.41 8.25 2cucA13 HIS 19 HA -0.03 0.25 0.87 -0.75 4.63 4.96 2cucA13 HIS 19 HB2 0.01 -0.08 0.14 -0.04 3.26 3.29 2cucA13 HIS 19 HB3 -0.01 -0.01 0.02 -0.04 3.20 3.16 2cucA13 HIS 19 HD2 -0.02 -0.03 0.02 -0.04 6.97 6.90 2cucA13 HIS 19 HE1 -0.12 -0.04 0.01 -0.04 7.75 7.55 2cucA13 ARG 20 H 0.12 -0.09 0.18 -0.55 8.46 8.11 2cucA13 ARG 20 HA 0.02 0.34 0.95 -0.75 4.34 4.90 2cucA13 ARG 20 HB2 0.01 -0.07 0.14 -0.04 1.90 1.93 2cucA13 ARG 20 HB3 -0.02 -0.06 0.10 -0.04 1.80 1.79 2cucA13 ARG 20 HG2 0.00 0.10 0.07 -0.04 1.67 1.80 2cucA13 ARG 20 HG3 0.03 -0.00 -0.13 -0.04 1.67 1.53 2cucA13 ARG 20 HD2 -0.06 -0.04 0.00 -0.04 3.22 3.08 2cucA13 ARG 20 HD3 -0.04 0.02 0.02 -0.04 3.22 3.18 2cucA13 PRO 21 HA 0.01 0.15 0.38 -0.51 4.44 4.46 2cucA13 PRO 21 HB2 -0.00 0.05 0.10 -0.04 2.28 2.39 2cucA13 PRO 21 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2cucA13 PRO 21 HG2 -0.01 0.03 0.00 -0.04 2.03 2.01 2cucA13 PRO 21 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 2cucA13 PRO 21 HD2 -0.01 0.05 0.22 -0.04 3.68 3.91 2cucA13 PRO 21 HD3 -0.00 0.21 0.20 -0.04 3.65 4.02 2cucA13 GLU 22 H -0.02 -0.17 -0.77 -0.55 8.60 7.10 2cucA13 GLU 22 HA -0.03 0.29 0.93 -0.75 4.29 4.73 2cucA13 GLU 22 HB2 -0.11 -0.00 0.05 -0.04 2.09 1.99 2cucA13 GLU 22 HB3 -0.05 0.03 -0.06 -0.04 1.99 1.87 2cucA13 GLU 22 HG2 -0.08 -0.10 -0.00 -0.04 2.34 2.12 2cucA13 GLU 22 HG3 -0.18 0.01 -0.21 -0.04 2.34 1.92 2cucA13 GLU 23 H -0.00 -0.04 -0.04 -0.55 8.60 7.97 2cucA13 GLU 23 HA -0.03 0.12 0.59 -0.75 4.29 4.22 2cucA13 GLU 23 HB2 0.14 -0.06 0.19 -0.04 2.09 2.32 2cucA13 GLU 23 HB3 0.30 0.07 0.06 -0.04 1.99 2.37 2cucA13 GLU 23 HG2 0.01 0.17 0.11 -0.04 2.34 2.59 2cucA13 GLU 23 HG3 -0.05 -0.05 0.08 -0.04 2.34 2.28 2cucA13 LEU 24 H 0.11 0.31 0.05 -0.55 8.37 8.29 2cucA13 LEU 24 HA 0.12 0.22 0.77 -0.75 4.35 4.70 2cucA13 LEU 24 HB2 0.17 -0.16 -0.29 -0.04 1.64 1.33 2cucA13 LEU 24 HB3 0.31 -0.00 -0.18 -0.04 1.64 1.73 2cucA13 LEU 24 HG 0.13 -0.00 -0.31 -0.04 1.64 1.42 2cucA13 LEU 24 HD13 0.32 -0.01 -0.01 -0.04 0.93 1.19 2cucA13 LEU 24 HD23 0.11 -0.07 -0.23 -0.04 0.89 0.66 2cucA13 ASP 25 H 0.13 0.18 0.04 -0.55 8.40 8.20 2cucA13 ASP 25 HA 0.25 0.19 0.62 -0.75 4.63 4.94 2cucA13 ASP 25 HB2 0.08 -0.04 0.14 -0.04 2.71 2.85 2cucA13 ASP 25 HB3 0.09 0.08 0.12 -0.04 2.70 2.95 2cucA13 LEU 26 H 0.28 0.33 0.41 -0.55 8.37 8.85 2cucA13 LEU 26 HA 0.06 0.06 0.68 -0.75 4.35 4.39 2cucA13 LEU 26 HB2 0.24 -0.19 0.07 -0.04 1.64 1.71 2cucA13 LEU 26 HB3 0.10 0.01 0.01 -0.04 1.64 1.71 2cucA13 LEU 26 HG 0.07 0.16 0.10 -0.04 1.64 1.92 2cucA13 LEU 26 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.81 2cucA13 LEU 26 HD23 -0.11 0.01 -0.17 -0.04 0.89 0.58 2cucA13 GLN 27 H 0.04 0.11 0.16 -0.55 8.47 8.23 2cucA13 GLN 27 HA 0.07 0.14 0.95 -0.75 4.36 4.76 2cucA13 GLN 27 HB2 0.03 -0.09 0.05 -0.04 2.15 2.10 2cucA13 GLN 27 HB3 0.03 0.10 -0.12 -0.04 2.02 1.99 2cucA13 GLN 27 HG2 0.05 0.09 -0.22 -0.04 2.40 2.28 2cucA13 GLN 27 HG3 0.05 0.01 -0.27 -0.04 2.39 2.14 2cucA13 GLN 27 HE21 0.04 -0.01 -0.11 -0.04 6.97 6.86 2cucA13 GLN 27 HE22 0.03 0.03 -0.07 -0.04 7.69 7.64 2cucA13 LYS 28 H 0.06 0.16 -0.27 -0.55 8.42 7.81 2cucA13 LYS 28 HA -0.00 -0.33 0.35 -0.75 4.32 3.58 2cucA13 LYS 28 HB2 0.04 -0.04 -0.13 -0.04 1.87 1.70 2cucA13 LYS 28 HB3 0.01 0.08 0.04 -0.04 1.79 1.87 2cucA13 LYS 28 HG2 -0.10 -0.12 -0.50 -0.04 1.46 0.70 2cucA13 LYS 28 HG3 -0.03 0.06 -0.15 -0.04 1.46 1.29 2cucA13 LYS 28 HD2 -0.03 0.02 -0.14 -0.04 1.69 1.50 2cucA13 LYS 28 HD3 -0.05 -0.03 -0.31 -0.04 1.68 1.24 2cucA13 LYS 28 HE2 -0.06 0.01 -0.06 -0.04 2.99 2.84 2cucA13 LYS 28 HE3 -0.11 0.07 -0.05 -0.04 2.99 2.86 2cucA13 GLY 29 H -0.02 -0.30 0.42 -0.55 8.43 7.98 2cucA13 GLY 29 HA2 -0.03 -0.01 0.38 -0.51 4.01 3.84 2cucA13 GLY 29 HA3 -0.01 0.23 0.84 -0.51 4.01 4.56 2cucA13 GLU 30 H -0.01 -0.15 0.35 -0.55 8.60 8.24 2cucA13 GLU 30 HA -0.00 0.25 1.00 -0.75 4.29 4.78 2cucA13 GLU 30 HB2 0.01 -0.07 0.09 -0.04 2.09 2.08 2cucA13 GLU 30 HB3 0.01 0.22 0.03 -0.04 1.99 2.21 2cucA13 GLU 30 HG2 -0.01 -0.08 0.22 -0.04 2.34 2.43 2cucA13 GLU 30 HG3 -0.02 0.00 -0.25 -0.04 2.34 2.03 2cucA13 GLY 31 H 0.00 0.23 0.11 -0.55 8.43 8.23 2cucA13 GLY 31 HA2 0.00 0.10 0.59 -0.51 4.01 4.19 2cucA13 GLY 31 HA3 0.01 0.10 0.33 -0.51 4.01 3.94 2cucA13 ILE 32 H 0.01 0.73 0.42 -0.55 8.25 8.86 2cucA13 ILE 32 HA 0.03 -0.07 0.83 -0.75 4.18 4.21 2cucA13 ILE 32 HB -0.12 0.22 0.03 -0.04 1.89 1.98 2cucA13 ILE 32 HG12 -0.08 -0.10 -0.13 -0.04 1.49 1.14 2cucA13 ILE 32 HG13 -0.08 0.02 -0.18 -0.04 1.21 0.93 2cucA13 ILE 32 HG23 -0.06 -0.01 -0.42 -0.04 0.93 0.41 2cucA13 ILE 32 HD13 -0.46 -0.00 -0.16 -0.04 0.88 0.22 2cucA13 ARG 33 H 0.10 0.41 0.01 -0.55 8.46 8.43 2cucA13 ARG 33 HA 0.17 0.31 0.97 -0.75 4.34 5.03 2cucA13 ARG 33 HB2 0.08 0.02 0.09 -0.04 1.90 2.05 2cucA13 ARG 33 HB3 0.08 -0.10 0.24 -0.04 1.80 1.98 2cucA13 ARG 33 HG2 0.09 0.03 -0.05 -0.04 1.67 1.69 2cucA13 ARG 33 HG3 0.10 0.25 0.14 -0.04 1.67 2.11 2cucA13 ARG 33 HD2 0.05 0.01 0.01 -0.04 3.22 3.25 2cucA13 ARG 33 HD3 0.05 -0.04 -0.01 -0.04 3.22 3.19 2cucA13 VAL 34 H 0.15 0.23 -0.06 -0.55 8.24 8.01 2cucA13 VAL 34 HA 0.07 -0.04 0.39 -0.75 4.13 3.79 2cucA13 VAL 34 HB -0.35 -0.01 0.02 -0.04 2.12 1.75 2cucA13 VAL 34 HG13 -0.17 0.04 -0.29 -0.04 0.97 0.51 2cucA13 VAL 34 HG23 -0.47 -0.01 -0.18 -0.04 0.95 0.25 2cucA13 LEU 35 H -0.00 0.52 0.62 -0.55 8.37 8.96 2cucA13 LEU 35 HA 0.02 0.16 0.90 -0.75 4.35 4.67 2cucA13 LEU 35 HB2 0.00 -0.14 0.14 -0.04 1.64 1.60 2cucA13 LEU 35 HB3 0.02 -0.01 0.05 -0.04 1.64 1.66 2cucA13 LEU 35 HG 0.05 0.06 0.19 -0.04 1.64 1.89 2cucA13 LEU 35 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 2cucA13 LEU 35 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2cucA13 GLY 36 H -0.02 0.15 0.21 -0.55 8.43 8.22 2cucA13 GLY 36 HA2 -0.01 0.24 0.85 -0.51 4.01 4.57 2cucA13 GLY 36 HA3 -0.01 0.00 0.31 -0.51 4.01 3.80 2cucA13 LYS 37 H -0.01 0.23 0.10 -0.55 8.42 8.18 2cucA13 LYS 37 HA -0.02 0.04 1.05 -0.75 4.32 4.64 2cucA13 LYS 37 HB2 -0.01 0.04 -0.06 -0.04 1.87 1.79 2cucA13 LYS 37 HB3 -0.01 0.03 0.10 -0.04 1.79 1.87 2cucA13 LYS 37 HG2 0.02 0.03 -0.13 -0.04 1.46 1.34 2cucA13 LYS 37 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.40 2cucA13 LYS 37 HD2 0.01 -0.00 -0.08 -0.04 1.69 1.57 2cucA13 LYS 37 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 2cucA13 LYS 37 HE2 0.02 -0.07 -0.21 -0.04 2.99 2.69 2cucA13 LYS 37 HE3 0.01 0.00 -0.08 -0.04 2.99 2.88 2cucA13 TYR 38 H 0.11 0.04 0.08 -0.55 8.29 7.97 2cucA13 TYR 38 HA -0.04 0.06 0.37 -0.75 4.56 4.19 2cucA13 TYR 38 HB2 -0.04 -0.08 -0.20 -0.04 3.06 2.70 2cucA13 TYR 38 HB3 0.09 -0.00 -0.10 -0.04 2.98 2.93 2cucA13 TYR 38 HD2 -0.09 -0.02 -0.16 -0.04 7.15 6.84 2cucA13 TYR 38 HE2 -0.18 0.01 -0.08 -0.04 6.85 6.56 2cucA13 GLN 39 H 0.23 0.69 0.20 -0.55 8.47 9.04 2cucA13 GLN 39 HA 0.04 0.11 0.33 -0.75 4.36 4.10 2cucA13 GLN 39 HB2 0.07 -0.06 0.14 -0.04 2.15 2.26 2cucA13 GLN 39 HB3 -0.00 0.26 -0.13 -0.04 2.02 2.10 2cucA13 GLN 39 HG2 0.40 -0.06 -0.27 -0.04 2.40 2.42 2cucA13 GLN 39 HG3 0.35 -0.06 -0.47 -0.04 2.39 2.17 2cucA13 GLN 39 HE21 0.13 -0.02 -0.02 -0.04 6.97 7.02 2cucA13 GLN 39 HE22 0.11 -0.00 -0.02 -0.04 7.69 7.73 2cucA13 ASP 40 H 0.07 0.18 0.11 -0.55 8.40 8.21 2cucA13 ASP 40 HA 0.04 0.03 0.41 -0.75 4.63 4.35 2cucA13 ASP 40 HB2 0.05 0.00 0.21 -0.04 2.71 2.93 2cucA13 ASP 40 HB3 0.04 0.04 0.07 -0.04 2.70 2.81 2cucA13 GLY 41 H 0.01 0.19 0.28 -0.55 8.43 8.36 2cucA13 GLY 41 HA2 -0.12 -0.04 0.42 -0.51 4.01 3.76 2cucA13 GLY 41 HA3 -0.12 0.24 0.90 -0.51 4.01 4.51 2cucA13 TRP 42 H 0.19 0.60 -0.17 -0.55 7.97 8.04 2cucA13 TRP 42 HA -0.09 0.20 0.99 -0.75 4.62 4.97 2cucA13 TRP 42 HB2 0.09 -0.04 -0.04 -0.04 3.23 3.21 2cucA13 TRP 42 HB3 -0.17 0.00 -0.10 -0.04 3.23 2.91 2cucA13 TRP 42 HD1 0.03 0.04 -0.22 -0.04 7.22 7.03 2cucA13 TRP 42 HE1 -0.02 0.02 -0.09 -0.04 10.20 10.07 2cucA13 TRP 42 HE3 -0.27 -0.02 -0.49 -0.04 7.59 6.77 2cucA13 TRP 42 HZ2 -0.08 0.01 -0.04 -0.04 7.44 7.29 2cucA13 TRP 42 HZ3 -0.31 0.12 -0.03 -0.04 7.13 6.87 2cucA13 TRP 42 HH2 -0.20 -0.01 -0.01 -0.04 7.19 6.94 2cucA13 LEU 43 H -0.09 0.73 0.35 -0.55 8.37 8.81 2cucA13 LEU 43 HA -0.05 -0.13 1.00 -0.75 4.35 4.42 2cucA13 LEU 43 HB2 -0.27 0.02 -0.07 -0.04 1.64 1.28 2cucA13 LEU 43 HB3 -0.16 0.12 0.10 -0.04 1.64 1.66 2cucA13 LEU 43 HG -0.04 -0.15 -0.43 -0.04 1.64 0.99 2cucA13 LEU 43 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.76 2cucA13 LEU 43 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 2cucA13 LYS 44 H -0.16 0.53 0.21 -0.55 8.42 8.44 2cucA13 LYS 44 HA -0.40 0.36 1.10 -0.75 4.32 4.63 2cucA13 LYS 44 HB2 -0.04 -0.00 -0.10 -0.04 1.87 1.68 2cucA13 LYS 44 HB3 -0.05 -0.10 0.03 -0.04 1.79 1.63 2cucA13 LYS 44 HG2 -0.03 -0.13 -0.25 -0.04 1.46 1.01 2cucA13 LYS 44 HG3 -0.06 0.15 -0.09 -0.04 1.46 1.43 2cucA13 LYS 44 HD2 0.02 0.00 -0.11 -0.04 1.69 1.56 2cucA13 LYS 44 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.52 2cucA13 LYS 44 HE2 0.00 -0.01 -0.12 -0.04 2.99 2.83 2cucA13 LYS 44 HE3 -0.00 0.06 -0.15 -0.04 2.99 2.85 2cucA13 GLY 45 H -0.17 0.52 0.34 -0.55 8.43 8.58 2cucA13 GLY 45 HA2 0.08 0.07 0.93 -0.51 4.01 4.58 2cucA13 GLY 45 HA3 0.37 -0.01 0.04 -0.51 4.01 3.90 2cucA13 LEU 46 H 0.12 0.76 0.22 -0.55 8.37 8.92 2cucA13 LEU 46 HA 0.10 0.29 1.03 -0.75 4.35 5.01 2cucA13 LEU 46 HB2 0.06 -0.01 -0.05 -0.04 1.64 1.59 2cucA13 LEU 46 HB3 0.06 0.03 0.16 -0.04 1.64 1.86 2cucA13 LEU 46 HG 0.04 0.01 -0.13 -0.04 1.64 1.52 2cucA13 LEU 46 HD13 0.05 0.01 -0.40 -0.04 0.93 0.55 2cucA13 LEU 46 HD23 0.05 0.02 -0.44 -0.04 0.89 0.49 2cucA13 SER 47 H 0.10 0.59 0.24 -0.55 8.46 8.84 2cucA13 SER 47 HA 0.04 -0.00 0.45 -0.75 4.49 4.22 2cucA13 SER 47 HB2 0.05 0.14 0.14 -0.04 3.95 4.25 2cucA13 SER 47 HB3 0.05 -0.26 0.31 -0.04 3.93 3.99 2cucA13 LEU 48 H 0.03 0.61 0.54 -0.55 8.37 9.00 2cucA13 LEU 48 HA 0.03 0.11 0.47 -0.75 4.35 4.20 2cucA13 LEU 48 HB2 0.02 0.01 0.18 -0.04 1.64 1.82 2cucA13 LEU 48 HB3 0.03 -0.03 0.16 -0.04 1.64 1.76 2cucA13 LEU 48 HG 0.05 -0.04 0.16 -0.04 1.64 1.78 2cucA13 LEU 48 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 2cucA13 LEU 48 HD23 0.04 0.00 0.01 -0.04 0.89 0.91 2cucA13 LEU 49 H 0.02 -0.11 -0.41 -0.55 8.37 7.33 2cucA13 LEU 49 HA 0.02 0.22 0.67 -0.75 4.35 4.49 2cucA13 LEU 49 HB2 0.01 -0.10 0.12 -0.04 1.64 1.63 2cucA13 LEU 49 HB3 0.02 -0.15 0.11 -0.04 1.64 1.58 2cucA13 LEU 49 HG 0.01 0.07 -0.01 -0.04 1.64 1.67 2cucA13 LEU 49 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2cucA13 LEU 49 HD23 0.02 -0.02 -0.20 -0.04 0.89 0.65 2cucA13 THR 50 H 0.03 -0.08 0.00 -0.55 8.28 7.68 2cucA13 THR 50 HA 0.02 0.19 0.62 -0.75 4.39 4.47 2cucA13 THR 50 HB 0.03 0.05 -0.03 -0.04 4.32 4.33 2cucA13 THR 50 HG23 0.03 0.02 -0.03 -0.04 1.22 1.20 2cucA13 GLY 51 H 0.04 0.01 0.10 -0.55 8.43 8.03 2cucA13 GLY 51 HA2 0.03 0.16 0.24 -0.51 4.01 3.93 2cucA13 GLY 51 HA3 0.03 0.20 0.79 -0.51 4.01 4.52 2cucA13 ARG 52 H 0.05 -0.10 0.15 -0.55 8.46 8.01 2cucA13 ARG 52 HA 0.04 0.25 0.88 -0.75 4.34 4.76 2cucA13 ARG 52 HB2 0.06 -0.10 0.04 -0.04 1.90 1.86 2cucA13 ARG 52 HB3 0.05 0.09 0.05 -0.04 1.80 1.95 2cucA13 ARG 52 HG2 0.04 -0.12 -0.22 -0.04 1.67 1.33 2cucA13 ARG 52 HG3 0.04 -0.00 -0.04 -0.04 1.67 1.63 2cucA13 ARG 52 HD2 0.03 0.13 -0.30 -0.04 3.22 3.03 2cucA13 ARG 52 HD3 0.03 0.03 -0.13 -0.04 3.22 3.10 2cucA13 THR 53 H 0.04 0.24 0.16 -0.55 8.28 8.18 2cucA13 THR 53 HA 0.08 0.27 1.13 -0.75 4.39 5.12 2cucA13 THR 53 HB 0.03 0.02 0.11 -0.04 4.32 4.43 2cucA13 THR 53 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.03 2cucA13 GLY 54 H 0.09 0.39 0.27 -0.55 8.43 8.63 2cucA13 GLY 54 HA2 -0.02 0.25 0.56 -0.51 4.01 4.29 2cucA13 GLY 54 HA3 0.04 -0.00 -0.15 -0.51 4.01 3.39 2cucA13 ILE 55 H -0.11 0.46 0.29 -0.55 8.25 8.34 2cucA13 ILE 55 HA -0.34 0.29 1.02 -0.75 4.18 4.39 2cucA13 ILE 55 HB -0.38 -0.03 -0.09 -0.04 1.89 1.35 2cucA13 ILE 55 HG12 -0.31 0.21 -0.09 -0.04 1.49 1.26 2cucA13 ILE 55 HG13 -0.34 -0.08 0.10 -0.04 1.21 0.85 2cucA13 ILE 55 HG23 -0.55 -0.01 -0.18 -0.04 0.93 0.15 2cucA13 ILE 55 HD13 -0.92 -0.00 -0.09 -0.04 0.88 -0.17 2cucA13 PHE 56 H -0.78 0.69 0.39 -0.55 8.34 8.09 2cucA13 PHE 56 HA -0.02 0.19 0.98 -0.75 4.62 5.01 2cucA13 PHE 56 HB2 -0.17 0.08 -0.01 -0.04 3.15 3.02 2cucA13 PHE 56 HB3 -0.10 0.00 -0.08 -0.04 3.06 2.84 2cucA13 PHE 56 HD2 -0.04 -0.00 -0.36 -0.04 7.28 6.84 2cucA13 PHE 56 HE2 -0.06 -0.02 -0.19 -0.04 7.38 7.06 2cucA13 PHE 56 HZ -0.08 -0.05 -0.35 -0.04 7.32 6.80 2cucA13 PRO 57 HA -0.90 0.31 0.70 -0.51 4.44 4.04 2cucA13 PRO 57 HB2 -0.34 -0.08 0.09 -0.04 2.28 1.92 2cucA13 PRO 57 HB3 -1.12 0.07 0.15 -0.04 2.02 1.08 2cucA13 PRO 57 HG2 -0.88 -0.00 0.16 -0.04 2.03 1.27 2cucA13 PRO 57 HG3 -1.18 0.08 0.10 -0.04 2.03 0.99 2cucA13 PRO 57 HD2 -0.41 0.10 0.23 -0.04 3.68 3.56 2cucA13 PRO 57 HD3 -0.57 0.16 0.22 -0.04 3.65 3.41 2cucA13 SER 58 H -0.22 0.73 0.31 -0.55 8.46 8.74 2cucA13 SER 58 HA 0.10 0.04 0.29 -0.75 4.49 4.17 2cucA13 SER 58 HB2 0.03 0.05 0.00 -0.04 3.95 3.99 2cucA13 SER 58 HB3 -0.03 -0.05 -0.04 -0.04 3.93 3.77 2cucA13 ASP 59 H -0.07 0.04 -0.28 -0.55 8.40 7.54 2cucA13 ASP 59 HA 0.02 0.11 0.38 -0.75 4.63 4.39 2cucA13 ASP 59 HB2 0.01 -0.08 0.06 -0.04 2.71 2.65 2cucA13 ASP 59 HB3 0.03 0.05 -0.03 -0.04 2.70 2.70 2cucA13 TYR 60 H 0.22 0.29 -0.39 -0.55 8.29 7.85 2cucA13 TYR 60 HA 0.05 0.06 0.50 -0.75 4.56 4.42 2cucA13 TYR 60 HB2 -0.07 0.18 0.13 -0.04 3.06 3.27 2cucA13 TYR 60 HB3 -0.02 -0.05 -0.00 -0.04 2.98 2.86 2cucA13 TYR 60 HD2 -0.04 -0.08 -0.09 -0.04 7.15 6.90 2cucA13 TYR 60 HE2 -0.07 -0.04 -0.07 -0.04 6.85 6.64 2cucA13 VAL 61 H 0.12 0.15 -0.26 -0.55 8.24 7.70 2cucA13 VAL 61 HA 0.06 0.45 0.96 -0.75 4.13 4.84 2cucA13 VAL 61 HB 0.23 -0.15 0.02 -0.04 2.12 2.17 2cucA13 VAL 61 HG13 -0.31 0.02 -0.25 -0.04 0.97 0.39 2cucA13 VAL 61 HG23 0.20 0.01 -0.10 -0.04 0.95 1.02 2cucA13 ILE 62 H 0.19 0.12 0.18 -0.55 8.25 8.20 2cucA13 ILE 62 HA 0.17 0.16 0.62 -0.75 4.18 4.38 2cucA13 ILE 62 HB 0.03 0.12 -0.33 -0.04 1.89 1.66 2cucA13 ILE 62 HG12 -0.01 0.05 -0.10 -0.04 1.49 1.39 2cucA13 ILE 62 HG13 0.04 0.04 0.09 -0.04 1.21 1.34 2cucA13 ILE 62 HG23 -0.05 -0.04 -0.14 -0.04 0.93 0.66 2cucA13 ILE 62 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 2cucA13 PRO 63 HA -1.60 0.13 0.54 -0.51 4.44 3.00 2cucA13 PRO 63 HB2 -0.05 0.04 0.07 -0.04 2.28 2.30 2cucA13 PRO 63 HB3 0.29 -0.00 0.10 -0.04 2.02 2.36 2cucA13 PRO 63 HG2 0.02 0.02 0.15 -0.04 2.03 2.18 2cucA13 PRO 63 HG3 0.15 0.01 0.08 -0.04 2.03 2.23 2cucA13 PRO 63 HD2 0.08 0.12 0.19 -0.04 3.68 4.04 2cucA13 PRO 63 HD3 0.33 0.12 0.11 -0.04 3.65 4.17 2cucA13 VAL 64 H -0.62 0.39 0.41 -0.55 8.24 7.87 2cucA13 VAL 64 HA -0.14 -0.01 0.55 -0.75 4.13 3.77 2cucA13 VAL 64 HB -0.11 0.07 -0.00 -0.04 2.12 2.04 2cucA13 VAL 64 HG13 -0.15 0.01 0.03 -0.04 0.97 0.82 2cucA13 VAL 64 HG23 -0.19 0.00 0.01 -0.04 0.95 0.73 2cucA13 SER 65 H -0.08 0.05 0.20 -0.55 8.46 8.09 2cucA13 SER 65 HA -0.06 0.08 0.60 -0.75 4.49 4.36 2cucA13 SER 65 HB2 -0.04 0.02 0.11 -0.04 3.95 4.00 2cucA13 SER 65 HB3 -0.04 -0.03 0.13 -0.04 3.93 3.95 2cucA13 GLY 66 H -0.03 0.04 0.18 -0.55 8.43 8.07 2cucA13 GLY 66 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.81 2cucA13 GLY 66 HA3 -0.02 0.04 0.43 -0.51 4.01 3.94 2cucA13 PRO 67 HA -0.02 0.09 0.39 -0.51 4.44 4.39 2cucA13 PRO 67 HB2 -0.01 -0.02 -0.07 -0.04 2.28 2.14 2cucA13 PRO 67 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2cucA13 PRO 67 HG2 -0.02 0.01 -0.00 -0.04 2.03 1.98 2cucA13 PRO 67 HG3 -0.01 0.03 0.05 -0.04 2.03 2.05 2cucA13 PRO 67 HD2 -0.02 0.10 0.22 -0.04 3.68 3.95 2cucA13 PRO 67 HD3 -0.01 0.10 0.18 -0.04 3.65 3.87 2cucA13 SER 68 H -0.02 0.14 0.05 -0.55 8.46 8.09 2cucA13 SER 68 HA -0.03 0.21 0.88 -0.75 4.49 4.79 2cucA13 SER 68 HB2 -0.04 0.07 -0.08 -0.04 3.95 3.86 2cucA13 SER 68 HB3 -0.02 -0.04 0.08 -0.04 3.93 3.92 2cucA13 SER 69 H -0.02 0.22 0.01 -0.55 8.46 8.12 2cucA13 SER 69 HA -0.01 -0.04 0.32 -0.75 4.49 4.01 2cucA13 SER 69 HB2 -0.02 0.04 0.11 -0.04 3.95 4.04 2cucA13 SER 69 HB3 -0.02 0.02 0.14 -0.04 3.93 4.03 2cucA13 GLY 70 H -0.01 0.09 0.18 -0.55 8.43 8.15 2cucA13 GLY 70 HA2 -0.01 0.21 0.68 -0.51 4.01 4.38 2cucA13 GLY 70 HA3 -0.00 0.08 0.17 -0.51 4.01 3.74