============================================================================= 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 0.308 -4.512 -5.247 -99.200 -91.000 HIS 14 0.900 -6.989 7.814 -9.456 -99.200 -91.000 TYR 16 0.840 -10.225 7.310 0.056 -99.200 -91.000 HIS 19 0.900 -13.320 10.539 2.807 -99.200 -91.000 TYR 38 0.840 -11.620 -4.812 5.737 -99.200 -91.000 TRP 42 1.040 -13.197 -2.269 0.087 -99.200 -91.000 TRP6 42 1.020 -12.673 0.031 0.145 -99.200 -91.000 PHE 56 1.000 -4.128 -0.197 -0.116 -99.200 -91.000 TYR 60 0.840 -9.389 4.518 -6.089 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cucA15 GLY 1 HA2 0.00 -0.00 0.15 -0.51 4.01 3.65 2cucA15 GLY 1 HA3 0.00 -0.00 0.19 -0.51 4.01 3.69 2cucA15 SER 2 H 0.01 0.16 0.10 -0.55 8.46 8.18 2cucA15 SER 2 HA 0.01 -0.01 0.33 -0.75 4.49 4.06 2cucA15 SER 2 HB2 0.01 0.22 -0.03 -0.04 3.95 4.11 2cucA15 SER 2 HB3 0.01 -0.02 0.21 -0.04 3.93 4.09 2cucA15 SER 3 H 0.00 0.11 -0.12 -0.55 8.46 7.90 2cucA15 SER 3 HA 0.00 0.21 0.84 -0.75 4.49 4.79 2cucA15 SER 3 HB2 0.00 0.00 -0.02 -0.04 3.95 3.89 2cucA15 SER 3 HB3 0.00 -0.04 -0.05 -0.04 3.93 3.80 2cucA15 GLY 4 H 0.00 0.20 -0.03 -0.55 8.43 8.06 2cucA15 GLY 4 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 2cucA15 GLY 4 HA3 0.00 0.20 0.87 -0.51 4.01 4.57 2cucA15 SER 5 H 0.01 0.21 -0.36 -0.55 8.46 7.76 2cucA15 SER 5 HA 0.01 0.09 0.62 -0.75 4.49 4.45 2cucA15 SER 5 HB2 0.01 -0.00 0.06 -0.04 3.95 3.98 2cucA15 SER 5 HB3 0.01 0.05 -0.02 -0.04 3.93 3.93 2cucA15 SER 6 H 0.01 0.23 0.24 -0.55 8.46 8.39 2cucA15 SER 6 HA 0.02 0.18 0.83 -0.75 4.49 4.76 2cucA15 SER 6 HB2 0.01 0.10 -0.01 -0.04 3.95 4.00 2cucA15 SER 6 HB3 0.01 -0.06 -0.00 -0.04 3.93 3.83 2cucA15 GLY 7 H 0.02 0.10 -0.06 -0.55 8.43 7.94 2cucA15 GLY 7 HA2 0.03 0.12 0.50 -0.51 4.01 4.16 2cucA15 GLY 7 HA3 0.04 0.03 0.34 -0.51 4.01 3.92 2cucA15 ASN 8 H 0.08 0.19 0.11 -0.55 8.53 8.36 2cucA15 ASN 8 HA 0.10 0.21 0.99 -0.75 4.76 5.31 2cucA15 ASN 8 HB2 0.40 -0.05 0.01 -0.04 2.88 3.20 2cucA15 ASN 8 HB3 0.22 0.07 0.02 -0.04 2.79 3.05 2cucA15 ASN 8 HD21 0.07 0.03 0.02 -0.04 7.03 7.11 2cucA15 ASN 8 HD22 0.09 0.00 -0.08 -0.04 7.74 7.71 2cucA15 MET 9 H -0.09 0.25 0.15 -0.55 8.47 8.24 2cucA15 MET 9 HA 0.08 0.24 1.03 -0.75 4.52 5.11 2cucA15 MET 9 HB2 -0.11 0.02 0.06 -0.04 2.15 2.08 2cucA15 MET 9 HB3 -0.08 -0.02 -0.04 -0.04 2.03 1.85 2cucA15 MET 9 HG2 0.01 -0.03 -0.30 -0.04 2.63 2.26 2cucA15 MET 9 HG3 -0.03 0.03 -0.10 -0.04 2.56 2.42 2cucA15 MET 9 HE3 0.02 -0.01 0.03 -0.04 2.10 2.10 2cucA15 PHE 10 H 0.14 0.43 0.28 -0.55 8.34 8.64 2cucA15 PHE 10 HA -0.02 0.23 0.85 -0.75 4.62 4.92 2cucA15 PHE 10 HB2 -0.01 -0.04 -0.05 -0.04 3.15 3.01 2cucA15 PHE 10 HB3 -0.03 0.03 -0.08 -0.04 3.06 2.93 2cucA15 PHE 10 HD2 0.03 -0.07 -0.58 -0.04 7.28 6.62 2cucA15 PHE 10 HE2 0.03 -0.00 -0.13 -0.04 7.38 7.25 2cucA15 PHE 10 HZ 0.03 0.01 -0.03 -0.04 7.32 7.30 2cucA15 VAL 11 H 0.00 0.23 0.24 -0.55 8.24 8.16 2cucA15 VAL 11 HA -0.02 0.34 0.97 -0.75 4.13 4.67 2cucA15 VAL 11 HB -0.04 0.07 0.08 -0.04 2.12 2.18 2cucA15 VAL 11 HG13 -0.04 0.01 0.16 -0.04 0.97 1.05 2cucA15 VAL 11 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.84 2cucA15 ALA 12 H -0.04 0.07 0.37 -0.55 8.40 8.26 2cucA15 ALA 12 HA -0.01 0.35 0.77 -0.75 4.34 4.69 2cucA15 ALA 12 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2cucA15 LEU 13 H -0.05 -0.18 0.28 -0.55 8.37 7.87 2cucA15 LEU 13 HA -0.12 -0.07 0.39 -0.75 4.35 3.79 2cucA15 LEU 13 HB2 -0.32 0.31 0.04 -0.04 1.64 1.63 2cucA15 LEU 13 HB3 -0.25 -0.01 0.18 -0.04 1.64 1.52 2cucA15 LEU 13 HG -0.09 -0.14 -0.03 -0.04 1.64 1.34 2cucA15 LEU 13 HD13 -0.07 -0.02 -0.53 -0.04 0.93 0.27 2cucA15 LEU 13 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.74 2cucA15 HIS 14 H 0.03 -0.00 -0.59 -0.55 8.41 7.31 2cucA15 HIS 14 HA 0.02 0.12 0.50 -0.75 4.63 4.52 2cucA15 HIS 14 HB2 0.11 0.10 -0.22 -0.04 3.26 3.21 2cucA15 HIS 14 HB3 0.17 -0.04 -0.11 -0.04 3.20 3.17 2cucA15 HIS 14 HD2 -0.66 0.03 -0.04 -0.04 6.97 6.25 2cucA15 HIS 14 HE1 -0.08 -0.06 0.06 -0.04 7.75 7.63 2cucA15 THR 15 H 0.21 0.24 0.06 -0.55 8.28 8.24 2cucA15 THR 15 HA 0.12 0.32 0.91 -0.75 4.39 4.99 2cucA15 THR 15 HB 0.08 0.02 0.20 -0.04 4.32 4.59 2cucA15 THR 15 HG23 0.04 0.01 -0.06 -0.04 1.22 1.18 2cucA15 TYR 16 H 0.20 0.60 0.15 -0.55 8.29 8.69 2cucA15 TYR 16 HA 0.03 0.18 0.93 -0.75 4.56 4.95 2cucA15 TYR 16 HB2 0.05 0.04 -0.06 -0.04 3.06 3.05 2cucA15 TYR 16 HB3 0.01 -0.17 0.23 -0.04 2.98 3.01 2cucA15 TYR 16 HD2 -0.03 0.02 -0.10 -0.04 7.15 6.99 2cucA15 TYR 16 HE2 -0.02 -0.07 -0.08 -0.04 6.85 6.63 2cucA15 SER 17 H -0.36 0.22 0.05 -0.55 8.46 7.83 2cucA15 SER 17 HA -0.15 0.08 0.62 -0.75 4.49 4.29 2cucA15 SER 17 HB2 -0.13 -0.00 0.15 -0.04 3.95 3.92 2cucA15 SER 17 HB3 -0.08 0.08 0.02 -0.04 3.93 3.90 2cucA15 ALA 18 H -0.13 0.16 0.10 -0.55 8.40 7.98 2cucA15 ALA 18 HA -0.12 -0.09 0.15 -0.75 4.34 3.52 2cucA15 ALA 18 HB3 0.01 0.03 -0.10 -0.04 1.41 1.30 2cucA15 HIS 19 H -0.13 -0.02 0.20 -0.55 8.41 7.91 2cucA15 HIS 19 HA -0.05 0.25 0.87 -0.75 4.63 4.94 2cucA15 HIS 19 HB2 0.01 -0.07 0.08 -0.04 3.26 3.23 2cucA15 HIS 19 HB3 -0.03 0.00 0.11 -0.04 3.20 3.25 2cucA15 HIS 19 HD2 0.05 -0.05 0.00 -0.04 6.97 6.93 2cucA15 HIS 19 HE1 -0.17 -0.08 0.02 -0.04 7.75 7.48 2cucA15 ARG 20 H 0.04 -0.06 0.15 -0.55 8.46 8.04 2cucA15 ARG 20 HA 0.02 0.34 0.94 -0.75 4.34 4.88 2cucA15 ARG 20 HB2 -0.00 -0.08 0.11 -0.04 1.90 1.89 2cucA15 ARG 20 HB3 -0.03 -0.06 0.10 -0.04 1.80 1.77 2cucA15 ARG 20 HG2 -0.00 0.10 0.08 -0.04 1.67 1.81 2cucA15 ARG 20 HG3 0.03 0.01 -0.17 -0.04 1.67 1.49 2cucA15 ARG 20 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 2cucA15 ARG 20 HD3 -0.03 0.05 -0.00 -0.04 3.22 3.20 2cucA15 PRO 21 HA -0.00 0.15 0.39 -0.51 4.44 4.46 2cucA15 PRO 21 HB2 -0.01 0.05 0.10 -0.04 2.28 2.38 2cucA15 PRO 21 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2cucA15 PRO 21 HG2 -0.02 0.03 0.01 -0.04 2.03 2.00 2cucA15 PRO 21 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 2cucA15 PRO 21 HD2 -0.02 0.06 0.23 -0.04 3.68 3.91 2cucA15 PRO 21 HD3 -0.00 0.21 0.19 -0.04 3.65 4.01 2cucA15 GLU 22 H -0.03 -0.18 -0.74 -0.55 8.60 7.11 2cucA15 GLU 22 HA -0.05 0.30 0.94 -0.75 4.29 4.73 2cucA15 GLU 22 HB2 -0.14 -0.01 0.05 -0.04 2.09 1.95 2cucA15 GLU 22 HB3 -0.07 0.04 -0.06 -0.04 1.99 1.86 2cucA15 GLU 22 HG2 -0.09 -0.16 0.01 -0.04 2.34 2.07 2cucA15 GLU 22 HG3 -0.21 -0.01 -0.14 -0.04 2.34 1.94 2cucA15 GLU 23 H -0.03 -0.07 -0.04 -0.55 8.60 7.92 2cucA15 GLU 23 HA -0.03 0.08 0.59 -0.75 4.29 4.17 2cucA15 GLU 23 HB2 0.06 -0.10 0.20 -0.04 2.09 2.21 2cucA15 GLU 23 HB3 0.24 0.08 0.03 -0.04 1.99 2.30 2cucA15 GLU 23 HG2 -0.01 0.17 0.10 -0.04 2.34 2.56 2cucA15 GLU 23 HG3 -0.06 -0.06 0.08 -0.04 2.34 2.26 2cucA15 LEU 24 H 0.12 0.29 0.03 -0.55 8.37 8.26 2cucA15 LEU 24 HA 0.09 0.21 0.71 -0.75 4.35 4.61 2cucA15 LEU 24 HB2 0.20 -0.13 -0.23 -0.04 1.64 1.44 2cucA15 LEU 24 HB3 0.31 -0.01 -0.16 -0.04 1.64 1.74 2cucA15 LEU 24 HG 0.12 -0.01 -0.35 -0.04 1.64 1.35 2cucA15 LEU 24 HD13 0.27 -0.00 0.01 -0.04 0.93 1.17 2cucA15 LEU 24 HD23 0.08 -0.05 -0.18 -0.04 0.89 0.69 2cucA15 ASP 25 H 0.08 0.19 0.05 -0.55 8.40 8.17 2cucA15 ASP 25 HA 0.16 0.19 0.60 -0.75 4.63 4.83 2cucA15 ASP 25 HB2 0.04 -0.04 0.17 -0.04 2.71 2.84 2cucA15 ASP 25 HB3 0.02 0.11 0.12 -0.04 2.70 2.91 2cucA15 LEU 26 H 0.23 0.24 0.39 -0.55 8.37 8.69 2cucA15 LEU 26 HA 0.03 0.06 0.67 -0.75 4.35 4.36 2cucA15 LEU 26 HB2 0.19 -0.10 0.01 -0.04 1.64 1.70 2cucA15 LEU 26 HB3 0.06 -0.03 0.04 -0.04 1.64 1.66 2cucA15 LEU 26 HG 0.08 0.14 0.12 -0.04 1.64 1.93 2cucA15 LEU 26 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 2cucA15 LEU 26 HD23 -0.12 0.02 -0.19 -0.04 0.89 0.56 2cucA15 GLN 27 H 0.03 0.09 0.17 -0.55 8.47 8.22 2cucA15 GLN 27 HA 0.06 0.12 0.94 -0.75 4.36 4.73 2cucA15 GLN 27 HB2 0.03 0.08 -0.10 -0.04 2.15 2.12 2cucA15 GLN 27 HB3 0.02 -0.08 0.02 -0.04 2.02 1.93 2cucA15 GLN 27 HG2 0.01 -0.05 -0.42 -0.04 2.40 1.90 2cucA15 GLN 27 HG3 0.02 0.09 -0.44 -0.04 2.39 2.02 2cucA15 GLN 27 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 2cucA15 GLN 27 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 2cucA15 LYS 28 H 0.06 0.14 -0.32 -0.55 8.42 7.75 2cucA15 LYS 28 HA -0.01 -0.28 0.27 -0.75 4.32 3.55 2cucA15 LYS 28 HB2 0.05 -0.06 -0.15 -0.04 1.87 1.67 2cucA15 LYS 28 HB3 0.02 0.06 0.04 -0.04 1.79 1.87 2cucA15 LYS 28 HG2 -0.08 -0.06 -0.39 -0.04 1.46 0.89 2cucA15 LYS 28 HG3 -0.00 0.05 -0.14 -0.04 1.46 1.34 2cucA15 LYS 28 HD2 -0.01 0.01 -0.11 -0.04 1.69 1.53 2cucA15 LYS 28 HD3 -0.04 -0.02 -0.40 -0.04 1.68 1.19 2cucA15 LYS 28 HE2 -0.07 0.06 -0.04 -0.04 2.99 2.90 2cucA15 LYS 28 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 2cucA15 GLY 29 H -0.03 -0.28 0.46 -0.55 8.43 8.04 2cucA15 GLY 29 HA2 -0.03 -0.01 0.39 -0.51 4.01 3.85 2cucA15 GLY 29 HA3 -0.02 0.23 0.84 -0.51 4.01 4.55 2cucA15 GLU 30 H -0.02 -0.14 0.39 -0.55 8.60 8.29 2cucA15 GLU 30 HA -0.01 0.26 0.99 -0.75 4.29 4.78 2cucA15 GLU 30 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.09 2cucA15 GLU 30 HB3 0.00 0.12 -0.02 -0.04 1.99 2.05 2cucA15 GLU 30 HG2 -0.01 0.06 0.27 -0.04 2.34 2.62 2cucA15 GLU 30 HG3 -0.04 -0.01 -0.14 -0.04 2.34 2.12 2cucA15 GLY 31 H -0.01 0.21 0.15 -0.55 8.43 8.23 2cucA15 GLY 31 HA2 -0.01 0.14 0.75 -0.51 4.01 4.39 2cucA15 GLY 31 HA3 -0.00 0.10 0.34 -0.51 4.01 3.93 2cucA15 ILE 32 H 0.01 0.76 0.40 -0.55 8.25 8.86 2cucA15 ILE 32 HA 0.01 -0.04 0.97 -0.75 4.18 4.36 2cucA15 ILE 32 HB -0.16 0.20 -0.00 -0.04 1.89 1.89 2cucA15 ILE 32 HG12 -0.12 -0.07 -0.15 -0.04 1.49 1.11 2cucA15 ILE 32 HG13 -0.09 -0.09 -0.38 -0.04 1.21 0.61 2cucA15 ILE 32 HG23 -0.08 -0.04 -0.39 -0.04 0.93 0.38 2cucA15 ILE 32 HD13 -0.42 0.00 -0.20 -0.04 0.88 0.23 2cucA15 ARG 33 H 0.08 0.40 0.05 -0.55 8.46 8.44 2cucA15 ARG 33 HA 0.15 0.33 1.01 -0.75 4.34 5.08 2cucA15 ARG 33 HB2 0.07 0.03 0.10 -0.04 1.90 2.06 2cucA15 ARG 33 HB3 0.08 -0.10 0.22 -0.04 1.80 1.96 2cucA15 ARG 33 HG2 0.08 0.03 -0.08 -0.04 1.67 1.66 2cucA15 ARG 33 HG3 0.09 0.20 0.13 -0.04 1.67 2.04 2cucA15 ARG 33 HD2 0.05 0.02 0.01 -0.04 3.22 3.25 2cucA15 ARG 33 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.18 2cucA15 VAL 34 H 0.18 0.24 -0.01 -0.55 8.24 8.10 2cucA15 VAL 34 HA 0.14 -0.01 0.46 -0.75 4.13 3.96 2cucA15 VAL 34 HB -0.11 -0.01 0.06 -0.04 2.12 2.02 2cucA15 VAL 34 HG13 -0.10 0.05 -0.23 -0.04 0.97 0.64 2cucA15 VAL 34 HG23 -0.21 -0.01 -0.18 -0.04 0.95 0.50 2cucA15 LEU 35 H 0.04 0.43 0.62 -0.55 8.37 8.91 2cucA15 LEU 35 HA 0.03 0.15 0.81 -0.75 4.35 4.59 2cucA15 LEU 35 HB2 0.02 -0.14 0.13 -0.04 1.64 1.60 2cucA15 LEU 35 HB3 0.03 -0.00 0.04 -0.04 1.64 1.66 2cucA15 LEU 35 HG 0.06 0.08 0.20 -0.04 1.64 1.95 2cucA15 LEU 35 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.78 2cucA15 LEU 35 HD23 0.05 0.00 -0.06 -0.04 0.89 0.83 2cucA15 GLY 36 H -0.01 0.10 0.19 -0.55 8.43 8.17 2cucA15 GLY 36 HA2 -0.00 0.24 0.84 -0.51 4.01 4.59 2cucA15 GLY 36 HA3 -0.00 -0.00 0.30 -0.51 4.01 3.80 2cucA15 LYS 37 H -0.00 0.23 0.10 -0.55 8.42 8.20 2cucA15 LYS 37 HA -0.02 0.03 1.05 -0.75 4.32 4.63 2cucA15 LYS 37 HB2 -0.02 0.06 -0.08 -0.04 1.87 1.80 2cucA15 LYS 37 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 2cucA15 LYS 37 HG2 0.01 0.00 -0.41 -0.04 1.46 1.02 2cucA15 LYS 37 HG3 -0.00 0.02 -0.04 -0.04 1.46 1.40 2cucA15 LYS 37 HD2 -0.00 0.03 -0.07 -0.04 1.69 1.60 2cucA15 LYS 37 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 2cucA15 LYS 37 HE2 0.01 -0.03 -0.21 -0.04 2.99 2.72 2cucA15 LYS 37 HE3 0.00 0.02 -0.08 -0.04 2.99 2.89 2cucA15 TYR 38 H 0.10 0.05 0.08 -0.55 8.29 7.97 2cucA15 TYR 38 HA -0.04 0.06 0.38 -0.75 4.56 4.21 2cucA15 TYR 38 HB2 -0.05 -0.07 -0.18 -0.04 3.06 2.72 2cucA15 TYR 38 HB3 0.08 0.01 -0.09 -0.04 2.98 2.94 2cucA15 TYR 38 HD2 -0.08 -0.02 -0.13 -0.04 7.15 6.88 2cucA15 TYR 38 HE2 -0.18 0.01 -0.07 -0.04 6.85 6.56 2cucA15 GLN 39 H 0.20 0.67 0.21 -0.55 8.47 9.01 2cucA15 GLN 39 HA 0.01 0.11 0.34 -0.75 4.36 4.06 2cucA15 GLN 39 HB2 0.03 -0.07 0.13 -0.04 2.15 2.19 2cucA15 GLN 39 HB3 -0.11 0.26 -0.03 -0.04 2.02 2.10 2cucA15 GLN 39 HG2 0.30 -0.10 -0.30 -0.04 2.40 2.25 2cucA15 GLN 39 HG3 0.31 -0.00 -0.39 -0.04 2.39 2.27 2cucA15 GLN 39 HE21 -0.27 -0.01 -0.15 -0.04 6.97 6.50 2cucA15 GLN 39 HE22 -0.04 0.00 -0.07 -0.04 7.69 7.54 2cucA15 ASP 40 H 0.04 0.18 0.11 -0.55 8.40 8.18 2cucA15 ASP 40 HA 0.02 0.03 0.41 -0.75 4.63 4.34 2cucA15 ASP 40 HB2 0.04 0.00 0.21 -0.04 2.71 2.92 2cucA15 ASP 40 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 2cucA15 GLY 41 H -0.01 0.19 0.29 -0.55 8.43 8.35 2cucA15 GLY 41 HA2 -0.15 -0.04 0.42 -0.51 4.01 3.73 2cucA15 GLY 41 HA3 -0.14 0.24 0.91 -0.51 4.01 4.51 2cucA15 TRP 42 H 0.18 0.66 -0.08 -0.55 7.97 8.18 2cucA15 TRP 42 HA -0.09 0.22 1.00 -0.75 4.62 5.00 2cucA15 TRP 42 HB2 0.15 -0.04 -0.03 -0.04 3.23 3.27 2cucA15 TRP 42 HB3 -0.11 0.01 -0.09 -0.04 3.23 3.00 2cucA15 TRP 42 HD1 0.05 0.04 -0.23 -0.04 7.22 7.04 2cucA15 TRP 42 HE1 0.01 0.02 -0.10 -0.04 10.20 10.09 2cucA15 TRP 42 HE3 -0.22 -0.02 -0.52 -0.04 7.59 6.79 2cucA15 TRP 42 HZ2 -0.04 0.01 -0.04 -0.04 7.44 7.32 2cucA15 TRP 42 HZ3 -0.28 0.08 -0.02 -0.04 7.13 6.88 2cucA15 TRP 42 HH2 -0.16 -0.00 -0.01 -0.04 7.19 6.97 2cucA15 LEU 43 H -0.13 0.70 0.36 -0.55 8.37 8.76 2cucA15 LEU 43 HA -0.07 -0.12 1.01 -0.75 4.35 4.43 2cucA15 LEU 43 HB2 -0.36 0.02 -0.05 -0.04 1.64 1.21 2cucA15 LEU 43 HB3 -0.18 0.12 0.11 -0.04 1.64 1.65 2cucA15 LEU 43 HG -0.07 -0.15 -0.41 -0.04 1.64 0.98 2cucA15 LEU 43 HD13 -0.08 0.01 -0.09 -0.04 0.93 0.73 2cucA15 LEU 43 HD23 -0.04 0.07 -0.07 -0.04 0.89 0.82 2cucA15 LYS 44 H -0.17 0.63 0.26 -0.55 8.42 8.59 2cucA15 LYS 44 HA -0.37 0.37 1.10 -0.75 4.32 4.66 2cucA15 LYS 44 HB2 -0.08 -0.01 -0.12 -0.04 1.87 1.63 2cucA15 LYS 44 HB3 -0.05 -0.09 0.03 -0.04 1.79 1.64 2cucA15 LYS 44 HG2 -0.02 -0.15 -0.20 -0.04 1.46 1.05 2cucA15 LYS 44 HG3 -0.06 0.13 -0.07 -0.04 1.46 1.43 2cucA15 LYS 44 HD2 -0.01 0.01 -0.11 -0.04 1.69 1.54 2cucA15 LYS 44 HD3 -0.00 -0.05 -0.06 -0.04 1.68 1.53 2cucA15 LYS 44 HE2 -0.00 -0.01 -0.11 -0.04 2.99 2.83 2cucA15 LYS 44 HE3 -0.02 0.06 -0.13 -0.04 2.99 2.86 2cucA15 GLY 45 H -0.06 0.55 0.36 -0.55 8.43 8.73 2cucA15 GLY 45 HA2 0.12 0.08 0.93 -0.51 4.01 4.63 2cucA15 GLY 45 HA3 0.45 -0.02 0.06 -0.51 4.01 3.98 2cucA15 LEU 46 H 0.13 0.70 0.26 -0.55 8.37 8.91 2cucA15 LEU 46 HA 0.10 0.35 1.06 -0.75 4.35 5.11 2cucA15 LEU 46 HB2 0.06 -0.01 -0.08 -0.04 1.64 1.57 2cucA15 LEU 46 HB3 0.06 0.02 0.16 -0.04 1.64 1.84 2cucA15 LEU 46 HG 0.04 0.02 -0.17 -0.04 1.64 1.49 2cucA15 LEU 46 HD13 0.04 -0.01 -0.43 -0.04 0.93 0.49 2cucA15 LEU 46 HD23 0.04 0.01 -0.53 -0.04 0.89 0.37 2cucA15 SER 47 H 0.07 0.61 0.25 -0.55 8.46 8.85 2cucA15 SER 47 HA 0.01 0.01 0.49 -0.75 4.49 4.25 2cucA15 SER 47 HB2 0.02 0.13 0.12 -0.04 3.95 4.19 2cucA15 SER 47 HB3 0.03 -0.22 0.31 -0.04 3.93 4.01 2cucA15 LEU 48 H 0.02 0.47 0.67 -0.55 8.37 8.98 2cucA15 LEU 48 HA 0.02 0.07 0.39 -0.75 4.35 4.08 2cucA15 LEU 48 HB2 0.01 -0.02 0.14 -0.04 1.64 1.74 2cucA15 LEU 48 HB3 0.02 0.02 0.15 -0.04 1.64 1.78 2cucA15 LEU 48 HG 0.04 -0.05 0.11 -0.04 1.64 1.70 2cucA15 LEU 48 HD13 0.03 -0.04 -0.19 -0.04 0.93 0.69 2cucA15 LEU 48 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 2cucA15 LEU 49 H 0.01 -0.07 -0.50 -0.55 8.37 7.26 2cucA15 LEU 49 HA 0.01 0.20 0.65 -0.75 4.35 4.46 2cucA15 LEU 49 HB2 0.00 -0.09 0.13 -0.04 1.64 1.65 2cucA15 LEU 49 HB3 0.00 -0.16 0.14 -0.04 1.64 1.59 2cucA15 LEU 49 HG 0.01 0.09 -0.32 -0.04 1.64 1.38 2cucA15 LEU 49 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 2cucA15 LEU 49 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 2cucA15 THR 50 H 0.01 -0.05 0.05 -0.55 8.28 7.74 2cucA15 THR 50 HA 0.01 0.14 0.49 -0.75 4.39 4.28 2cucA15 THR 50 HB 0.02 0.04 -0.01 -0.04 4.32 4.32 2cucA15 THR 50 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 2cucA15 GLY 51 H 0.02 0.25 0.02 -0.55 8.43 8.18 2cucA15 GLY 51 HA2 0.02 0.10 0.18 -0.51 4.01 3.80 2cucA15 GLY 51 HA3 0.02 0.15 0.62 -0.51 4.01 4.29 2cucA15 ARG 52 H 0.03 -0.02 0.12 -0.55 8.46 8.04 2cucA15 ARG 52 HA 0.03 0.27 0.93 -0.75 4.34 4.81 2cucA15 ARG 52 HB2 0.04 -0.12 0.02 -0.04 1.90 1.81 2cucA15 ARG 52 HB3 0.03 0.09 0.03 -0.04 1.80 1.91 2cucA15 ARG 52 HG2 0.02 0.16 -0.28 -0.04 1.67 1.53 2cucA15 ARG 52 HG3 0.02 -0.08 -0.27 -0.04 1.67 1.30 2cucA15 ARG 52 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 2cucA15 ARG 52 HD3 0.03 -0.09 -0.01 -0.04 3.22 3.10 2cucA15 THR 53 H 0.03 0.24 0.15 -0.55 8.28 8.15 2cucA15 THR 53 HA 0.08 0.30 1.14 -0.75 4.39 5.15 2cucA15 THR 53 HB 0.02 0.02 0.09 -0.04 4.32 4.41 2cucA15 THR 53 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.04 2cucA15 GLY 54 H 0.10 0.42 0.30 -0.55 8.43 8.70 2cucA15 GLY 54 HA2 -0.04 0.26 0.58 -0.51 4.01 4.30 2cucA15 GLY 54 HA3 0.03 -0.04 -0.09 -0.51 4.01 3.40 2cucA15 ILE 55 H -0.12 0.38 0.27 -0.55 8.25 8.23 2cucA15 ILE 55 HA -0.35 0.36 1.05 -0.75 4.18 4.49 2cucA15 ILE 55 HB -0.33 -0.02 -0.06 -0.04 1.89 1.44 2cucA15 ILE 55 HG12 -0.32 0.11 -0.09 -0.04 1.49 1.15 2cucA15 ILE 55 HG13 -0.32 -0.07 0.11 -0.04 1.21 0.89 2cucA15 ILE 55 HG23 -0.66 0.01 -0.15 -0.04 0.93 0.09 2cucA15 ILE 55 HD13 -0.81 0.00 -0.08 -0.04 0.88 -0.05 2cucA15 PHE 56 H -0.78 0.64 0.39 -0.55 8.34 8.04 2cucA15 PHE 56 HA 0.04 0.19 0.98 -0.75 4.62 5.08 2cucA15 PHE 56 HB2 -0.13 0.09 -0.02 -0.04 3.15 3.05 2cucA15 PHE 56 HB3 -0.07 0.02 -0.07 -0.04 3.06 2.90 2cucA15 PHE 56 HD2 -0.04 0.01 -0.33 -0.04 7.28 6.88 2cucA15 PHE 56 HE2 -0.07 -0.01 -0.17 -0.04 7.38 7.09 2cucA15 PHE 56 HZ -0.07 -0.04 -0.38 -0.04 7.32 6.79 2cucA15 PRO 57 HA -0.90 0.36 0.72 -0.51 4.44 4.12 2cucA15 PRO 57 HB2 -0.34 -0.09 0.09 -0.04 2.28 1.90 2cucA15 PRO 57 HB3 -1.15 0.08 0.15 -0.04 2.02 1.06 2cucA15 PRO 57 HG2 -0.83 -0.01 0.16 -0.04 2.03 1.30 2cucA15 PRO 57 HG3 -1.15 0.08 0.10 -0.04 2.03 1.02 2cucA15 PRO 57 HD2 -0.33 0.10 0.23 -0.04 3.68 3.64 2cucA15 PRO 57 HD3 -0.43 0.16 0.22 -0.04 3.65 3.56 2cucA15 SER 58 H -0.24 0.64 0.26 -0.55 8.46 8.58 2cucA15 SER 58 HA 0.06 0.07 0.34 -0.75 4.49 4.21 2cucA15 SER 58 HB2 -0.00 0.09 0.04 -0.04 3.95 4.04 2cucA15 SER 58 HB3 -0.05 -0.05 -0.02 -0.04 3.93 3.78 2cucA15 ASP 59 H -0.08 0.04 -0.32 -0.55 8.40 7.50 2cucA15 ASP 59 HA 0.02 0.11 0.36 -0.75 4.63 4.36 2cucA15 ASP 59 HB2 0.07 -0.04 0.01 -0.04 2.71 2.71 2cucA15 ASP 59 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 2cucA15 TYR 60 H 0.23 0.38 -0.41 -0.55 8.29 7.93 2cucA15 TYR 60 HA 0.06 0.09 0.55 -0.75 4.56 4.50 2cucA15 TYR 60 HB2 -0.05 0.16 0.12 -0.04 3.06 3.26 2cucA15 TYR 60 HB3 -0.00 -0.04 0.03 -0.04 2.98 2.93 2cucA15 TYR 60 HD2 -0.01 -0.09 -0.10 -0.04 7.15 6.91 2cucA15 TYR 60 HE2 -0.06 -0.03 -0.07 -0.04 6.85 6.65 2cucA15 VAL 61 H 0.13 0.19 -0.28 -0.55 8.24 7.74 2cucA15 VAL 61 HA 0.08 0.45 0.98 -0.75 4.13 4.88 2cucA15 VAL 61 HB 0.24 -0.06 -0.14 -0.04 2.12 2.12 2cucA15 VAL 61 HG13 -0.28 -0.02 -0.29 -0.04 0.97 0.33 2cucA15 VAL 61 HG23 0.18 0.02 -0.03 -0.04 0.95 1.09 2cucA15 ILE 62 H 0.12 0.15 0.17 -0.55 8.25 8.14 2cucA15 ILE 62 HA 0.14 0.27 0.94 -0.75 4.18 4.77 2cucA15 ILE 62 HB 0.01 0.04 -0.09 -0.04 1.89 1.82 2cucA15 ILE 62 HG12 -0.00 0.08 -0.09 -0.04 1.49 1.43 2cucA15 ILE 62 HG13 0.03 0.04 0.03 -0.04 1.21 1.27 2cucA15 ILE 62 HG23 -0.04 -0.04 -0.09 -0.04 0.93 0.72 2cucA15 ILE 62 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 2cucA15 PRO 63 HA -1.03 0.08 0.53 -0.51 4.44 3.51 2cucA15 PRO 63 HB2 -0.02 0.07 0.10 -0.04 2.28 2.38 2cucA15 PRO 63 HB3 0.28 -0.00 0.11 -0.04 2.02 2.37 2cucA15 PRO 63 HG2 0.03 0.01 0.16 -0.04 2.03 2.18 2cucA15 PRO 63 HG3 0.12 0.01 0.10 -0.04 2.03 2.22 2cucA15 PRO 63 HD2 0.07 0.08 0.21 -0.04 3.68 4.00 2cucA15 PRO 63 HD3 0.25 0.20 0.19 -0.04 3.65 4.24 2cucA15 VAL 64 H -0.60 0.32 0.38 -0.55 8.24 7.79 2cucA15 VAL 64 HA -0.14 0.05 0.47 -0.75 4.13 3.76 2cucA15 VAL 64 HB -0.12 -0.01 0.05 -0.04 2.12 2.00 2cucA15 VAL 64 HG13 -0.16 0.02 0.03 -0.04 0.97 0.82 2cucA15 VAL 64 HG23 -0.23 -0.02 -0.02 -0.04 0.95 0.63 2cucA15 SER 65 H -0.08 0.11 0.15 -0.55 8.46 8.09 2cucA15 SER 65 HA -0.06 0.17 0.87 -0.75 4.49 4.72 2cucA15 SER 65 HB2 -0.04 0.04 0.04 -0.04 3.95 3.95 2cucA15 SER 65 HB3 -0.04 -0.04 0.18 -0.04 3.93 3.98 2cucA15 GLY 66 H -0.04 0.28 0.16 -0.55 8.43 8.28 2cucA15 GLY 66 HA2 -0.03 0.14 0.72 -0.51 4.01 4.33 2cucA15 GLY 66 HA3 -0.04 0.02 0.21 -0.51 4.01 3.69 2cucA15 PRO 67 HA -0.01 -0.00 0.45 -0.51 4.44 4.37 2cucA15 PRO 67 HB2 -0.01 0.13 -0.10 -0.04 2.28 2.27 2cucA15 PRO 67 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.02 2cucA15 PRO 67 HG2 -0.01 0.17 -0.08 -0.04 2.03 2.06 2cucA15 PRO 67 HG3 -0.01 -0.02 0.02 -0.04 2.03 1.98 2cucA15 PRO 67 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 2cucA15 PRO 67 HD3 -0.02 0.10 0.12 -0.04 3.65 3.82 2cucA15 SER 68 H -0.00 0.06 0.18 -0.55 8.46 8.15 2cucA15 SER 68 HA 0.00 0.17 0.54 -0.75 4.49 4.45 2cucA15 SER 68 HB2 0.00 -0.07 0.19 -0.04 3.95 4.03 2cucA15 SER 68 HB3 0.01 0.00 -0.00 -0.04 3.93 3.90 2cucA15 SER 69 H -0.00 0.05 0.06 -0.55 8.46 8.02 2cucA15 SER 69 HA 0.00 0.21 0.88 -0.75 4.49 4.83 2cucA15 SER 69 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 2cucA15 SER 69 HB3 0.00 0.03 -0.09 -0.04 3.93 3.82 2cucA15 GLY 70 H 0.00 0.14 0.02 -0.55 8.43 8.04 2cucA15 GLY 70 HA2 -0.00 0.06 0.18 -0.51 4.01 3.74 2cucA15 GLY 70 HA3 -0.00 0.07 0.17 -0.51 4.01 3.74