============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 4 0.900 -7.978 7.370 -7.365 -99.200 -91.000 TYR 24 0.840 3.628 6.753 2.275 -99.200 -91.000 TRP 28 1.040 6.042 -5.889 3.258 -99.200 -91.000 TRP6 28 1.020 6.217 -7.414 5.049 -99.200 -91.000 PHE 32 1.000 12.140 -16.963 -4.226 -99.200 -91.000 TYR 54 0.840 15.707 2.374 5.989 -99.200 -91.000 HIS 68 0.900 -6.413 -0.144 -7.856 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1idhA6 ILE 1 HA 0.01 -0.03 0.17 -0.75 4.18 3.56 1idhA6 ILE 1 HB 0.01 -0.01 0.04 -0.04 1.89 1.89 1idhA6 ILE 1 HG12 0.01 -0.04 -0.09 -0.04 1.49 1.33 1idhA6 ILE 1 HG13 0.00 0.08 -0.02 -0.04 1.21 1.24 1idhA6 ILE 1 HG23 0.01 0.00 0.03 -0.04 0.93 0.92 1idhA6 ILE 1 HD13 0.02 -0.05 -0.40 -0.04 0.88 0.41 1idhA6 VAL 2 H 0.01 0.23 0.12 -0.55 8.24 8.06 1idhA6 VAL 2 HA 0.02 0.08 0.76 -0.75 4.13 4.23 1idhA6 VAL 2 HB 0.02 0.02 0.04 -0.04 2.12 2.15 1idhA6 VAL 2 HG13 0.02 -0.02 0.08 -0.04 0.97 1.00 1idhA6 VAL 2 HG23 0.01 0.09 -0.22 -0.04 0.95 0.78 1idhA6 CYS 3 H 0.03 -0.01 0.10 -0.55 8.50 8.07 1idhA6 CYS 3 HA 0.10 0.28 0.75 -0.75 4.58 4.96 1idhA6 CYS 3 HB2 0.00 0.04 0.14 -0.04 2.97 3.11 1idhA6 CYS 3 HB3 0.07 -0.04 0.10 -0.04 2.97 3.07 1idhA6 HIS 4 H 0.09 0.15 0.22 -0.55 8.41 8.33 1idhA6 HIS 4 HA -0.01 0.18 0.98 -0.75 4.63 5.02 1idhA6 HIS 4 HB2 -0.02 0.03 0.06 -0.04 3.26 3.30 1idhA6 HIS 4 HB3 -0.01 0.08 0.01 -0.04 3.20 3.23 1idhA6 HIS 4 HD2 -0.02 0.06 0.34 -0.04 6.97 7.30 1idhA6 HIS 4 HE1 -0.11 0.10 -0.02 -0.04 7.75 7.67 1idhA6 THR 5 H 0.04 0.20 0.11 -0.55 8.28 8.08 1idhA6 THR 5 HA -0.06 -0.09 0.33 -0.75 4.39 3.82 1idhA6 THR 5 HB -0.02 -0.36 -0.44 -0.04 4.32 3.46 1idhA6 THR 5 HG23 0.00 0.10 -0.06 -0.04 1.22 1.22 1idhA6 THR 6 H -0.12 0.10 0.12 -0.55 8.28 7.83 1idhA6 THR 6 HA -0.09 0.17 0.23 -0.75 4.39 3.94 1idhA6 THR 6 HB -0.29 -0.04 -0.08 -0.04 4.32 3.87 1idhA6 THR 6 HG23 -0.21 0.04 -0.10 -0.04 1.22 0.91 1idhA6 ALA 7 H -0.06 -0.22 -0.02 -0.55 8.40 7.56 1idhA6 ALA 7 HA -0.04 0.14 0.30 -0.75 4.34 3.99 1idhA6 ALA 7 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.39 1idhA6 THR 8 H -0.03 -0.17 -0.90 -0.55 8.28 6.63 1idhA6 THR 8 HA -0.01 0.24 0.91 -0.75 4.39 4.77 1idhA6 THR 8 HB -0.01 -0.17 0.02 -0.04 4.32 4.12 1idhA6 THR 8 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 1idhA6 SER 9 H -0.00 -0.05 -0.13 -0.55 8.46 7.72 1idhA6 SER 9 HA 0.05 0.26 0.65 -0.75 4.49 4.70 1idhA6 SER 9 HB2 0.02 -0.11 -0.06 -0.04 3.95 3.76 1idhA6 SER 9 HB3 0.04 -0.00 -0.01 -0.04 3.93 3.92 1idhA6 PRO 10 HA 0.03 0.12 0.43 -0.51 4.44 4.51 1idhA6 PRO 10 HB2 0.01 0.03 0.17 -0.04 2.28 2.45 1idhA6 PRO 10 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 1idhA6 PRO 10 HG2 0.01 0.01 0.16 -0.04 2.03 2.16 1idhA6 PRO 10 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 1idhA6 PRO 10 HD2 0.01 -0.10 0.16 -0.04 3.68 3.71 1idhA6 PRO 10 HD3 0.02 0.18 0.14 -0.04 3.65 3.94 1idhA6 ILE 11 H 0.00 0.19 0.12 -0.55 8.25 8.01 1idhA6 ILE 11 HA -0.01 0.53 0.56 -0.75 4.18 4.51 1idhA6 ILE 11 HB 0.01 -0.04 -0.03 -0.04 1.89 1.78 1idhA6 ILE 11 HG12 0.01 -0.04 0.05 -0.04 1.49 1.47 1idhA6 ILE 11 HG13 0.01 0.01 -0.05 -0.04 1.21 1.15 1idhA6 ILE 11 HG23 0.03 0.10 0.01 -0.04 0.93 1.02 1idhA6 ILE 11 HD13 0.02 0.01 -0.20 -0.04 0.88 0.67 1idhA6 SER 12 H -0.02 0.05 -0.25 -0.55 8.46 7.70 1idhA6 SER 12 HA -0.01 0.20 0.55 -0.75 4.49 4.48 1idhA6 SER 12 HB2 -0.03 -0.28 -0.20 -0.04 3.95 3.41 1idhA6 SER 12 HB3 -0.02 0.14 0.10 -0.04 3.93 4.11 1idhA6 ALA 13 H -0.03 -0.00 0.10 -0.55 8.40 7.92 1idhA6 ALA 13 HA -0.01 -0.03 0.44 -0.75 4.34 3.98 1idhA6 ALA 13 HB3 -0.01 0.09 0.00 -0.04 1.41 1.45 1idhA6 VAL 14 H -0.01 0.06 -0.07 -0.55 8.24 7.67 1idhA6 VAL 14 HA -0.02 0.30 0.93 -0.75 4.13 4.59 1idhA6 VAL 14 HB -0.02 0.04 0.07 -0.04 2.12 2.17 1idhA6 VAL 14 HG13 -0.07 -0.02 -0.05 -0.04 0.97 0.79 1idhA6 VAL 14 HG23 -0.04 -0.04 -0.41 -0.04 0.95 0.42 1idhA6 THR 15 H 0.00 -0.05 0.02 -0.55 8.28 7.70 1idhA6 THR 15 HA 0.01 -0.06 0.38 -0.75 4.39 3.97 1idhA6 THR 15 HB 0.00 0.01 0.09 -0.04 4.32 4.39 1idhA6 THR 15 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.06 1idhA6 CYS 16 H -0.00 0.20 0.11 -0.55 8.50 8.26 1idhA6 CYS 16 HA -0.01 0.13 0.47 -0.75 4.58 4.41 1idhA6 CYS 16 HB2 -0.01 -0.06 -0.42 -0.04 2.97 2.44 1idhA6 CYS 16 HB3 -0.02 -0.01 -0.09 -0.04 2.97 2.82 1idhA6 PRO 17 HA -0.01 -0.03 0.39 -0.51 4.44 4.28 1idhA6 PRO 17 HB2 -0.02 0.19 0.01 -0.04 2.28 2.42 1idhA6 PRO 17 HB3 -0.01 -0.06 0.13 -0.04 2.02 2.03 1idhA6 PRO 17 HG2 -0.02 0.10 0.08 -0.04 2.03 2.15 1idhA6 PRO 17 HG3 -0.01 -0.02 0.09 -0.04 2.03 2.05 1idhA6 PRO 17 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 1idhA6 PRO 17 HD3 -0.01 0.08 0.13 -0.04 3.65 3.80 1idhA6 PRO 18 HA -0.01 0.07 0.36 -0.51 4.44 4.35 1idhA6 PRO 18 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.22 1idhA6 PRO 18 HB3 -0.01 -0.03 0.14 -0.04 2.02 2.08 1idhA6 PRO 18 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.06 1idhA6 PRO 18 HG3 -0.01 0.06 0.12 -0.04 2.03 2.16 1idhA6 PRO 18 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1idhA6 PRO 18 HD3 -0.01 0.10 0.21 -0.04 3.65 3.91 1idhA6 GLY 19 H -0.01 0.05 0.10 -0.55 8.43 8.02 1idhA6 GLY 19 HA2 -0.01 -0.13 0.42 -0.51 4.01 3.78 1idhA6 GLY 19 HA3 -0.02 0.06 0.35 -0.51 4.01 3.90 1idhA6 GLU 20 H -0.02 0.01 0.11 -0.55 8.60 8.15 1idhA6 GLU 20 HA -0.04 -0.11 0.36 -0.75 4.29 3.75 1idhA6 GLU 20 HB2 -0.04 0.33 -0.10 -0.04 2.09 2.24 1idhA6 GLU 20 HB3 -0.05 -0.06 0.24 -0.04 1.99 2.07 1idhA6 GLU 20 HG2 -0.03 0.03 0.08 -0.04 2.34 2.37 1idhA6 GLU 20 HG3 -0.03 -0.08 0.05 -0.04 2.34 2.24 1idhA6 ASN 21 H -0.04 -0.03 -0.15 -0.55 8.53 7.77 1idhA6 ASN 21 HA -0.09 0.18 0.67 -0.75 4.76 4.77 1idhA6 ASN 21 HB2 -0.03 -0.15 -0.06 -0.04 2.88 2.60 1idhA6 ASN 21 HB3 -0.04 0.39 -0.32 -0.04 2.79 2.78 1idhA6 ASN 21 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.97 1idhA6 ASN 21 HD22 -0.01 -0.04 -0.00 -0.04 7.74 7.64 1idhA6 LEU 22 H -0.09 0.06 -0.01 -0.55 8.37 7.79 1idhA6 LEU 22 HA -0.00 0.35 0.79 -0.75 4.35 4.74 1idhA6 LEU 22 HB2 -0.01 -0.10 -0.08 -0.04 1.64 1.42 1idhA6 LEU 22 HB3 0.02 0.02 0.08 -0.04 1.64 1.72 1idhA6 LEU 22 HG -0.03 -0.03 -0.29 -0.04 1.64 1.24 1idhA6 LEU 22 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 1idhA6 LEU 22 HD23 -0.00 0.06 -0.17 -0.04 0.89 0.73 1idhA6 CYS 23 H -0.01 0.20 -0.32 -0.55 8.50 7.82 1idhA6 CYS 23 HA 0.08 -0.01 0.32 -0.75 4.58 4.22 1idhA6 CYS 23 HB2 0.04 0.01 -0.25 -0.04 2.97 2.73 1idhA6 CYS 23 HB3 0.05 0.27 -0.34 -0.04 2.97 2.92 1idhA6 TYR 24 H 0.25 -0.11 -0.20 -0.55 8.29 7.69 1idhA6 TYR 24 HA 0.02 0.31 0.61 -0.75 4.56 4.74 1idhA6 TYR 24 HB2 0.02 -0.01 -0.50 -0.04 3.06 2.54 1idhA6 TYR 24 HB3 0.01 -0.17 -0.38 -0.04 2.98 2.40 1idhA6 TYR 24 HD2 0.01 -0.13 -0.38 -0.04 7.15 6.62 1idhA6 TYR 24 HE2 0.00 0.13 -0.24 -0.04 6.85 6.69 1idhA6 ARG 25 H 0.01 0.42 0.18 -0.55 8.46 8.51 1idhA6 ARG 25 HA -0.29 -0.21 0.34 -0.75 4.34 3.42 1idhA6 ARG 25 HB2 -0.07 0.24 0.22 -0.04 1.90 2.26 1idhA6 ARG 25 HB3 -0.00 0.14 -0.58 -0.04 1.80 1.32 1idhA6 ARG 25 HG2 -0.02 -0.07 -0.39 -0.04 1.67 1.14 1idhA6 ARG 25 HG3 -0.00 0.05 -0.26 -0.04 1.67 1.41 1idhA6 ARG 25 HD2 0.03 0.30 -0.07 -0.04 3.22 3.44 1idhA6 ARG 25 HD3 0.02 -0.13 -0.16 -0.04 3.22 2.91 1idhA6 LYS 26 H -0.10 -0.03 0.07 -0.55 8.42 7.81 1idhA6 LYS 26 HA 0.01 0.23 0.69 -0.75 4.32 4.49 1idhA6 LYS 26 HB2 -0.04 0.02 -0.82 -0.04 1.87 0.98 1idhA6 LYS 26 HB3 0.05 0.08 -0.09 -0.04 1.79 1.79 1idhA6 LYS 26 HG2 0.02 0.20 -0.04 -0.04 1.46 1.60 1idhA6 LYS 26 HG3 0.03 -0.14 -0.30 -0.04 1.46 1.01 1idhA6 LYS 26 HD2 0.07 -0.03 -0.11 -0.04 1.69 1.59 1idhA6 LYS 26 HD3 0.04 0.06 -0.11 -0.04 1.68 1.63 1idhA6 LYS 26 HE2 0.03 0.04 -0.08 -0.04 2.99 2.94 1idhA6 LYS 26 HE3 0.05 0.02 -0.08 -0.04 2.99 2.93 1idhA6 MET 27 H 0.03 0.21 0.11 -0.55 8.47 8.27 1idhA6 MET 27 HA 0.04 0.47 0.10 -0.75 4.52 4.38 1idhA6 MET 27 HB2 0.07 -0.01 0.16 -0.04 2.15 2.34 1idhA6 MET 27 HB3 0.04 0.11 0.40 -0.04 2.03 2.54 1idhA6 MET 27 HG2 0.07 -0.21 -0.71 -0.04 2.63 1.74 1idhA6 MET 27 HG3 0.07 -0.07 -0.09 -0.04 2.56 2.43 1idhA6 MET 27 HE3 0.02 -0.03 -0.16 -0.04 2.10 1.89 1idhA6 TRP 28 H 0.17 0.30 0.21 -0.55 7.97 8.11 1idhA6 TRP 28 HA -0.02 0.03 0.44 -0.75 4.62 4.31 1idhA6 TRP 28 HB2 -0.02 0.08 -0.38 -0.04 3.23 2.86 1idhA6 TRP 28 HB3 -0.02 -0.01 -0.01 -0.04 3.23 3.15 1idhA6 TRP 28 HD1 -0.02 0.15 0.27 -0.04 7.22 7.58 1idhA6 TRP 28 HE1 -0.01 0.01 -0.01 -0.04 10.20 10.16 1idhA6 TRP 28 HE3 -0.02 -0.00 -0.01 -0.04 7.59 7.52 1idhA6 TRP 28 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 1idhA6 TRP 28 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.06 1idhA6 TRP 28 HH2 -0.00 -0.02 0.00 -0.04 7.19 7.13 1idhA6 CYS 29 H -0.51 0.15 0.03 -0.55 8.50 7.62 1idhA6 CYS 29 HA -0.07 0.13 0.51 -0.75 4.58 4.39 1idhA6 CYS 29 HB2 -0.05 0.22 0.00 -0.04 2.97 3.10 1idhA6 CYS 29 HB3 -0.15 -0.18 -0.01 -0.04 2.97 2.59 1idhA6 ASP 30 H -0.29 0.20 -0.03 -0.55 8.40 7.72 1idhA6 ASP 30 HA -0.44 0.10 0.41 -0.75 4.63 3.95 1idhA6 ASP 30 HB2 -0.25 0.03 -0.41 -0.04 2.71 2.04 1idhA6 ASP 30 HB3 -0.25 -0.15 0.10 -0.04 2.70 2.35 1idhA6 ALA 31 H -0.22 -0.01 0.00 -0.55 8.40 7.62 1idhA6 ALA 31 HA -0.07 0.20 0.59 -0.75 4.34 4.30 1idhA6 ALA 31 HB3 0.03 0.05 0.04 -0.04 1.41 1.49 1idhA6 PHE 32 H 0.02 0.16 0.10 -0.55 8.34 8.07 1idhA6 PHE 32 HA -0.04 0.28 0.72 -0.75 4.62 4.82 1idhA6 PHE 32 HB2 -0.03 0.05 0.16 -0.04 3.15 3.29 1idhA6 PHE 32 HB3 -0.04 0.02 0.06 -0.04 3.06 3.06 1idhA6 PHE 32 HD2 -0.03 -0.01 0.05 -0.04 7.28 7.25 1idhA6 PHE 32 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.31 1idhA6 PHE 32 HZ -0.03 0.02 -0.02 -0.04 7.32 7.25 1idhA6 CYS 33 H -0.27 -0.11 -0.50 -0.55 8.50 7.07 1idhA6 CYS 33 HA -0.36 0.09 0.53 -0.75 4.58 4.09 1idhA6 CYS 33 HB2 -0.18 -0.01 -0.10 -0.04 2.97 2.64 1idhA6 CYS 33 HB3 -0.33 0.05 -0.01 -0.04 2.97 2.64 1idhA6 SER 34 H -0.09 0.18 0.18 -0.55 8.46 8.18 1idhA6 SER 34 HA -0.02 0.13 0.37 -0.75 4.49 4.22 1idhA6 SER 34 HB2 -0.03 -0.04 0.12 -0.04 3.95 3.96 1idhA6 SER 34 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 1idhA6 SER 35 H -0.08 -0.03 -0.49 -0.55 8.46 7.32 1idhA6 SER 35 HA -0.03 0.19 0.53 -0.75 4.49 4.43 1idhA6 SER 35 HB2 -0.03 0.03 0.08 -0.04 3.95 3.99 1idhA6 SER 35 HB3 -0.04 -0.02 0.03 -0.04 3.93 3.86 1idhA6 ARG 36 H -0.03 0.43 -0.65 -0.55 8.46 7.66 1idhA6 ARG 36 HA -0.04 -0.02 0.39 -0.75 4.34 3.91 1idhA6 ARG 36 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.89 1idhA6 ARG 36 HB3 -0.03 0.07 0.04 -0.04 1.80 1.84 1idhA6 ARG 36 HG2 -0.02 0.04 0.07 -0.04 1.67 1.72 1idhA6 ARG 36 HG3 -0.01 -0.02 0.13 -0.04 1.67 1.72 1idhA6 ARG 36 HD2 -0.00 0.01 0.08 -0.04 3.22 3.26 1idhA6 ARG 36 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 1idhA6 GLY 37 H -0.00 0.54 0.51 -0.55 8.43 8.93 1idhA6 GLY 37 HA2 0.03 0.08 0.35 -0.51 4.01 3.96 1idhA6 GLY 37 HA3 0.01 -0.00 0.58 -0.51 4.01 4.09 1idhA6 LYS 38 H 0.01 -0.05 0.19 -0.55 8.42 8.01 1idhA6 LYS 38 HA 0.01 -0.12 0.44 -0.75 4.32 3.90 1idhA6 LYS 38 HB2 0.02 0.25 -0.20 -0.04 1.87 1.90 1idhA6 LYS 38 HB3 0.03 0.04 0.10 -0.04 1.79 1.92 1idhA6 LYS 38 HG2 0.01 0.07 0.01 -0.04 1.46 1.50 1idhA6 LYS 38 HG3 0.01 -0.04 0.12 -0.04 1.46 1.51 1idhA6 LYS 38 HD2 -0.00 -0.17 0.05 -0.04 1.69 1.53 1idhA6 LYS 38 HD3 0.00 0.03 -0.24 -0.04 1.68 1.43 1idhA6 LYS 38 HE2 -0.01 0.07 -0.04 -0.04 2.99 2.97 1idhA6 LYS 38 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 1idhA6 VAL 39 H 0.07 0.87 0.37 -0.55 8.24 9.00 1idhA6 VAL 39 HA 0.05 -0.04 0.43 -0.75 4.13 3.82 1idhA6 VAL 39 HB 0.23 -0.11 0.06 -0.04 2.12 2.26 1idhA6 VAL 39 HG13 0.08 0.01 -0.04 -0.04 0.97 0.98 1idhA6 VAL 39 HG23 0.22 0.07 0.01 -0.04 0.95 1.21 1idhA6 VAL 40 H 0.01 0.06 0.30 -0.55 8.24 8.06 1idhA6 VAL 40 HA 0.01 -0.03 0.36 -0.75 4.13 3.71 1idhA6 VAL 40 HB -0.04 0.18 0.04 -0.04 2.12 2.26 1idhA6 VAL 40 HG13 -0.01 -0.01 0.15 -0.04 0.97 1.06 1idhA6 VAL 40 HG23 -0.03 -0.02 0.13 -0.04 0.95 1.00 1idhA6 GLU 41 H -0.02 0.04 0.15 -0.55 8.60 8.22 1idhA6 GLU 41 HA -0.06 0.13 0.70 -0.75 4.29 4.31 1idhA6 GLU 41 HB2 -0.03 0.08 0.09 -0.04 2.09 2.18 1idhA6 GLU 41 HB3 -0.06 -0.41 0.17 -0.04 1.99 1.65 1idhA6 GLU 41 HG2 0.01 0.19 -0.29 -0.04 2.34 2.21 1idhA6 GLU 41 HG3 0.01 0.07 -0.84 -0.04 2.34 1.53 1idhA6 LEU 42 H -0.18 -0.19 0.22 -0.55 8.37 7.68 1idhA6 LEU 42 HA -0.11 0.27 0.92 -0.75 4.35 4.68 1idhA6 LEU 42 HB2 -0.54 -0.06 0.02 -0.04 1.64 1.02 1idhA6 LEU 42 HB3 -0.80 -0.04 -0.02 -0.04 1.64 0.74 1idhA6 LEU 42 HG -0.16 0.07 -0.09 -0.04 1.64 1.42 1idhA6 LEU 42 HD13 -0.17 0.00 -0.04 -0.04 0.93 0.68 1idhA6 LEU 42 HD23 0.03 0.01 0.09 -0.04 0.89 0.97 1idhA6 GLY 43 H 0.17 0.18 0.06 -0.55 8.43 8.29 1idhA6 GLY 43 HA2 0.16 0.32 0.61 -0.51 4.01 4.59 1idhA6 GLY 43 HA3 0.09 -0.00 0.29 -0.51 4.01 3.87 1idhA6 CYS 44 H 0.25 0.11 0.03 -0.55 8.50 8.34 1idhA6 CYS 44 HA -0.03 -0.35 0.42 -0.75 4.58 3.87 1idhA6 CYS 44 HB2 -0.04 -0.02 0.01 -0.04 2.97 2.87 1idhA6 CYS 44 HB3 0.02 0.00 -0.29 -0.04 2.97 2.66 1idhA6 ALA 45 H -0.28 -0.27 0.06 -0.55 8.40 7.36 1idhA6 ALA 45 HA -0.58 0.36 0.68 -0.75 4.34 4.05 1idhA6 ALA 45 HB3 -1.00 -0.04 -0.11 -0.04 1.41 0.22 1idhA6 ALA 46 H -0.20 0.21 0.04 -0.55 8.40 7.90 1idhA6 ALA 46 HA -0.08 0.08 0.70 -0.75 4.34 4.28 1idhA6 ALA 46 HB3 -0.07 0.06 0.05 -0.04 1.41 1.42 1idhA6 THR 47 H -0.09 0.04 -0.16 -0.55 8.28 7.53 1idhA6 THR 47 HA -0.01 0.00 0.37 -0.75 4.39 4.00 1idhA6 THR 47 HB -0.01 -0.05 -0.26 -0.04 4.32 3.96 1idhA6 THR 47 HG23 0.03 0.00 -0.24 -0.04 1.22 0.98 1idhA6 CYS 48 H 0.02 0.15 0.06 -0.55 8.50 8.19 1idhA6 CYS 48 HA 0.07 -0.03 0.58 -0.75 4.58 4.44 1idhA6 CYS 48 HB2 0.03 -0.02 0.10 -0.04 2.97 3.04 1idhA6 CYS 48 HB3 0.03 0.08 0.16 -0.04 2.97 3.20 1idhA6 PRO 49 HA 0.05 -0.03 0.36 -0.51 4.44 4.32 1idhA6 PRO 49 HB2 0.06 0.07 0.18 -0.04 2.28 2.54 1idhA6 PRO 49 HB3 0.04 0.03 0.13 -0.04 2.02 2.18 1idhA6 PRO 49 HG2 0.03 0.06 0.03 -0.04 2.03 2.11 1idhA6 PRO 49 HG3 0.03 0.07 0.09 -0.04 2.03 2.17 1idhA6 PRO 49 HD2 0.03 -0.20 0.20 -0.04 3.68 3.67 1idhA6 PRO 49 HD3 0.03 0.15 0.16 -0.04 3.65 3.95 1idhA6 SER 50 H 0.07 0.10 0.47 -0.55 8.46 8.54 1idhA6 SER 50 HA 0.15 0.14 0.82 -0.75 4.49 4.85 1idhA6 SER 50 HB2 0.13 -0.03 -0.14 -0.04 3.95 3.87 1idhA6 SER 50 HB3 0.11 0.02 0.20 -0.04 3.93 4.22 1idhA6 LYS 51 H 0.05 -0.05 0.11 -0.55 8.42 7.98 1idhA6 LYS 51 HA 0.02 0.10 0.40 -0.75 4.32 4.09 1idhA6 LYS 51 HB2 0.01 -0.05 0.02 -0.04 1.87 1.82 1idhA6 LYS 51 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 1idhA6 LYS 51 HG2 0.02 0.05 0.04 -0.04 1.46 1.54 1idhA6 LYS 51 HG3 0.03 -0.09 0.10 -0.04 1.46 1.46 1idhA6 LYS 51 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 1idhA6 LYS 51 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 1idhA6 LYS 51 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 1idhA6 LYS 51 HE3 0.03 -0.05 0.04 -0.04 2.99 2.97 1idhA6 LYS 52 H 0.01 -0.08 -0.63 -0.55 8.42 7.17 1idhA6 LYS 52 HA -0.12 0.04 0.24 -0.75 4.32 3.73 1idhA6 LYS 52 HB2 -0.51 -0.01 -0.11 -0.04 1.87 1.20 1idhA6 LYS 52 HB3 -0.25 -0.00 0.09 -0.04 1.79 1.58 1idhA6 LYS 52 HG2 0.10 0.01 -0.04 -0.04 1.46 1.49 1idhA6 LYS 52 HG3 0.03 -0.11 -0.08 -0.04 1.46 1.25 1idhA6 LYS 52 HD2 0.12 -0.17 -0.39 -0.04 1.69 1.21 1idhA6 LYS 52 HD3 0.35 0.07 -0.11 -0.04 1.68 1.95 1idhA6 LYS 52 HE2 0.21 0.09 0.02 -0.04 2.99 3.26 1idhA6 LYS 52 HE3 0.25 -0.06 -0.03 -0.04 2.99 3.11 1idhA6 PRO 53 HA -0.15 0.06 0.37 -0.51 4.44 4.22 1idhA6 PRO 53 HB2 -0.42 -0.00 0.06 -0.04 2.28 1.87 1idhA6 PRO 53 HB3 -0.12 0.03 0.09 -0.04 2.02 1.97 1idhA6 PRO 53 HG2 -0.20 0.03 0.08 -0.04 2.03 1.89 1idhA6 PRO 53 HG3 -0.14 0.05 0.10 -0.04 2.03 1.99 1idhA6 PRO 53 HD2 -0.65 0.08 0.15 -0.04 3.68 3.22 1idhA6 PRO 53 HD3 -0.21 0.11 0.17 -0.04 3.65 3.67 1idhA6 TYR 54 H -1.52 0.02 -0.34 -0.55 8.29 5.90 1idhA6 TYR 54 HA 0.08 0.03 0.42 -0.75 4.56 4.33 1idhA6 TYR 54 HB2 0.05 0.06 0.20 -0.04 3.06 3.33 1idhA6 TYR 54 HB3 0.05 -0.02 0.08 -0.04 2.98 3.04 1idhA6 TYR 54 HD2 0.04 0.06 -0.02 -0.04 7.15 7.18 1idhA6 TYR 54 HE2 0.03 -0.00 -0.01 -0.04 6.85 6.82 1idhA6 GLU 55 H 0.08 0.61 0.21 -0.55 8.60 8.96 1idhA6 GLU 55 HA 0.09 0.35 0.56 -0.75 4.29 4.54 1idhA6 GLU 55 HB2 0.11 -0.06 0.17 -0.04 2.09 2.26 1idhA6 GLU 55 HB3 0.07 -0.18 0.19 -0.04 1.99 2.03 1idhA6 GLU 55 HG2 -0.00 0.24 -0.07 -0.04 2.34 2.47 1idhA6 GLU 55 HG3 -0.01 0.15 0.04 -0.04 2.34 2.48 1idhA6 GLU 56 H 0.13 0.11 0.12 -0.55 8.60 8.42 1idhA6 GLU 56 HA 0.18 0.07 0.37 -0.75 4.29 4.16 1idhA6 GLU 56 HB2 0.27 -0.09 -0.24 -0.04 2.09 1.99 1idhA6 GLU 56 HB3 0.03 0.20 0.29 -0.04 1.99 2.47 1idhA6 GLU 56 HG2 -0.12 -0.10 0.25 -0.04 2.34 2.34 1idhA6 GLU 56 HG3 -0.19 0.14 0.18 -0.04 2.34 2.44 1idhA6 VAL 57 H 0.05 0.14 -0.23 -0.55 8.24 7.65 1idhA6 VAL 57 HA -0.16 -0.13 0.07 -0.75 4.13 3.16 1idhA6 VAL 57 HB 0.01 -0.07 -0.24 -0.04 2.12 1.78 1idhA6 VAL 57 HG13 -0.86 -0.04 0.02 -0.04 0.97 0.05 1idhA6 VAL 57 HG23 0.07 0.06 -0.43 -0.04 0.95 0.61 1idhA6 THR 58 H -0.00 0.07 -0.02 -0.55 8.28 7.77 1idhA6 THR 58 HA 0.12 0.16 0.60 -0.75 4.39 4.51 1idhA6 THR 58 HB 0.05 0.06 -0.21 -0.04 4.32 4.18 1idhA6 THR 58 HG23 0.04 0.07 -0.02 -0.04 1.22 1.27 1idhA6 CYS 59 H 0.11 0.13 0.13 -0.55 8.50 8.32 1idhA6 CYS 59 HA 0.13 -0.11 0.21 -0.75 4.58 4.05 1idhA6 CYS 59 HB2 0.04 0.03 0.01 -0.04 2.97 3.01 1idhA6 CYS 59 HB3 0.05 -0.10 0.07 -0.04 2.97 2.95 1idhA6 CYS 60 H 0.11 0.17 -0.28 -0.55 8.50 7.96 1idhA6 CYS 60 HA 0.05 0.11 0.82 -0.75 4.58 4.81 1idhA6 CYS 60 HB2 0.08 -0.17 0.16 -0.04 2.97 3.00 1idhA6 CYS 60 HB3 0.07 0.06 0.30 -0.04 2.97 3.35 1idhA6 SER 61 H 0.04 -0.02 -0.12 -0.55 8.46 7.82 1idhA6 SER 61 HA 0.04 -0.01 0.32 -0.75 4.49 4.08 1idhA6 SER 61 HB2 0.02 0.06 -0.07 -0.04 3.95 3.92 1idhA6 SER 61 HB3 0.02 -0.12 0.07 -0.04 3.93 3.85 1idhA6 THR 62 H 0.03 0.12 -0.11 -0.55 8.28 7.77 1idhA6 THR 62 HA 0.02 0.06 0.35 -0.75 4.39 4.07 1idhA6 THR 62 HB 0.03 -0.00 -0.38 -0.04 4.32 3.92 1idhA6 THR 62 HG23 0.01 -0.08 -0.11 -0.04 1.22 1.00 1idhA6 ASP 63 H 0.04 0.09 0.02 -0.55 8.40 8.00 1idhA6 ASP 63 HA 0.03 0.26 0.50 -0.75 4.63 4.67 1idhA6 ASP 63 HB2 -0.00 0.27 0.08 -0.04 2.71 3.01 1idhA6 ASP 63 HB3 -0.02 -0.05 -0.10 -0.04 2.70 2.49 1idhA6 LYS 64 H 0.03 0.12 0.04 -0.55 8.42 8.05 1idhA6 LYS 64 HA 0.23 0.12 0.95 -0.75 4.32 4.87 1idhA6 LYS 64 HB2 -0.01 0.02 0.20 -0.04 1.87 2.04 1idhA6 LYS 64 HB3 -0.06 0.08 0.10 -0.04 1.79 1.87 1idhA6 LYS 64 HG2 -0.34 0.12 -0.37 -0.04 1.46 0.83 1idhA6 LYS 64 HG3 -0.10 -0.04 -0.14 -0.04 1.46 1.13 1idhA6 LYS 64 HD2 -0.12 -0.02 -0.04 -0.04 1.69 1.47 1idhA6 LYS 64 HD3 -0.14 0.04 -0.00 -0.04 1.68 1.53 1idhA6 LYS 64 HE2 -0.79 0.02 -0.03 -0.04 2.99 2.16 1idhA6 LYS 64 HE3 -0.23 -0.02 -0.03 -0.04 2.99 2.67 1idhA6 CYS 65 H 0.14 0.01 0.03 -0.55 8.50 8.13 1idhA6 CYS 65 HA 0.07 0.22 0.78 -0.75 4.58 4.90 1idhA6 CYS 65 HB2 0.06 -0.21 -0.11 -0.04 2.97 2.67 1idhA6 CYS 65 HB3 0.05 0.17 0.13 -0.04 2.97 3.28 1idhA6 ASN 66 H -0.00 -0.19 0.10 -0.55 8.53 7.89 1idhA6 ASN 66 HA -0.05 0.07 0.37 -0.75 4.76 4.40 1idhA6 ASN 66 HB2 -0.21 0.12 0.03 -0.04 2.88 2.78 1idhA6 ASN 66 HB3 -0.19 -0.17 0.14 -0.04 2.79 2.53 1idhA6 ASN 66 HD21 -0.19 0.10 -0.13 -0.04 7.03 6.77 1idhA6 ASN 66 HD22 -0.32 -0.02 -0.07 -0.04 7.74 7.29 1idhA6 PRO 67 HA -0.01 -0.06 0.29 -0.51 4.44 4.16 1idhA6 PRO 67 HB2 -0.03 0.17 -0.09 -0.04 2.28 2.29 1idhA6 PRO 67 HB3 -0.02 -0.21 0.09 -0.04 2.02 1.85 1idhA6 PRO 67 HG2 -0.04 0.03 -0.08 -0.04 2.03 1.90 1idhA6 PRO 67 HG3 -0.04 0.11 -0.13 -0.04 2.03 1.92 1idhA6 PRO 67 HD2 -0.09 -0.02 0.06 -0.04 3.68 3.58 1idhA6 PRO 67 HD3 -0.04 0.25 0.20 -0.04 3.65 4.03 1idhA6 HIS 68 H 0.07 -0.04 0.01 -0.55 8.41 7.91 1idhA6 HIS 68 HA -0.01 0.13 0.36 -0.75 4.63 4.36 1idhA6 HIS 68 HB2 0.01 0.19 -0.49 -0.04 3.26 2.94 1idhA6 HIS 68 HB3 0.01 -0.11 0.11 -0.04 3.20 3.17 1idhA6 HIS 68 HD2 0.00 0.03 0.04 -0.04 6.97 6.99 1idhA6 HIS 68 HE1 0.05 -0.08 -0.01 -0.04 7.75 7.66 1idhA6 PRO 69 HA 0.03 -0.07 0.32 -0.51 4.44 4.20 1idhA6 PRO 69 HB2 0.02 0.03 0.05 -0.04 2.28 2.34 1idhA6 PRO 69 HB3 0.02 0.29 0.15 -0.04 2.02 2.44 1idhA6 PRO 69 HG2 0.02 0.09 0.12 -0.04 2.03 2.22 1idhA6 PRO 69 HG3 0.02 -0.08 0.13 -0.04 2.03 2.07 1idhA6 PRO 69 HD2 0.08 0.26 0.13 -0.04 3.68 4.12 1idhA6 PRO 69 HD3 0.05 -0.06 0.15 -0.04 3.65 3.75 1idhA6 LYS 70 H 0.00 -0.13 0.26 -0.55 8.42 8.00 1idhA6 LYS 70 HA -0.06 0.23 0.50 -0.75 4.32 4.24 1idhA6 LYS 70 HB2 -0.03 0.03 0.07 -0.04 1.87 1.90 1idhA6 LYS 70 HB3 -0.02 0.13 0.17 -0.04 1.79 2.02 1idhA6 LYS 70 HG2 -0.00 0.11 0.05 -0.04 1.46 1.58 1idhA6 LYS 70 HG3 -0.00 -0.39 0.23 -0.04 1.46 1.25 1idhA6 LYS 70 HD2 -0.01 0.01 -0.14 -0.04 1.69 1.50 1idhA6 LYS 70 HD3 -0.01 -0.17 -0.14 -0.04 1.68 1.31 1idhA6 LYS 70 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.93 1idhA6 LYS 70 HE3 -0.01 0.11 -0.09 -0.04 2.99 2.96 1idhA6 GLN 71 H -0.00 -0.11 0.04 -0.55 8.47 7.85 1idhA6 GLN 71 HA -0.00 -0.02 0.27 -0.75 4.36 3.85 1idhA6 GLN 71 HB2 0.00 -0.05 0.04 -0.04 2.15 2.10 1idhA6 GLN 71 HB3 -0.00 0.14 -0.16 -0.04 2.02 1.95 1idhA6 GLN 71 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.36 1idhA6 GLN 71 HG3 0.00 -0.04 0.01 -0.04 2.39 2.33 1idhA6 GLN 71 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 1idhA6 GLN 71 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 1idhA6 ARG 72 H -0.01 -0.11 -0.41 -0.55 8.46 7.38 1idhA6 ARG 72 HA -0.02 0.17 0.66 -0.75 4.34 4.40 1idhA6 ARG 72 HB2 -0.02 -0.09 0.04 -0.04 1.90 1.79 1idhA6 ARG 72 HB3 -0.01 0.02 0.00 -0.04 1.80 1.77 1idhA6 ARG 72 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.59 1idhA6 ARG 72 HG3 -0.02 0.03 0.10 -0.04 1.67 1.74 1idhA6 ARG 72 HD2 -0.03 -0.07 0.02 -0.04 3.22 3.10 1idhA6 ARG 72 HD3 -0.03 -0.05 0.02 -0.04 3.22 3.12 1idhA6 PRO 73 HA -0.01 0.07 0.40 -0.51 4.44 4.39 1idhA6 PRO 73 HB2 -0.00 -0.11 0.13 -0.04 2.28 2.26 1idhA6 PRO 73 HB3 -0.00 0.05 0.11 -0.04 2.02 2.13 1idhA6 PRO 73 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.96 1idhA6 PRO 73 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1idhA6 PRO 73 HD2 -0.01 0.08 0.20 -0.04 3.68 3.90 1idhA6 PRO 73 HD3 -0.01 0.29 0.29 -0.04 3.65 4.17 1idhA6 GLY 74 H -0.00 0.10 0.05 -0.55 8.43 8.03 1idhA6 GLY 74 HA2 -0.00 0.02 0.19 -0.51 4.01 3.71 1idhA6 GLY 74 HA3 -0.00 0.10 0.18 -0.51 4.01 3.77