============================================================================= 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 -7.085 7.087 -4.174 -99.200 -91.000 TYR 24 0.840 4.855 6.602 3.479 -99.200 -91.000 TRP 28 1.040 5.763 -7.870 4.678 -99.200 -91.000 TRP6 28 1.020 7.559 -6.534 5.423 -99.200 -91.000 PHE 32 1.000 7.735 -15.818 -5.529 -99.200 -91.000 TYR 54 0.840 17.479 -3.349 2.932 -99.200 -91.000 HIS 68 0.900 -8.114 -0.690 -8.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1idhA12 ILE 1 HA -0.02 -0.12 0.23 -0.75 4.18 3.52 1idhA12 ILE 1 HB -0.02 0.07 0.07 -0.04 1.89 1.97 1idhA12 ILE 1 HG12 -0.01 0.02 0.06 -0.04 1.49 1.52 1idhA12 ILE 1 HG13 -0.00 -0.03 0.02 -0.04 1.21 1.15 1idhA12 ILE 1 HG23 -0.01 -0.03 0.01 -0.04 0.93 0.86 1idhA12 ILE 1 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 1idhA12 VAL 2 H -0.06 0.15 0.12 -0.55 8.24 7.90 1idhA12 VAL 2 HA -0.09 0.18 0.99 -0.75 4.13 4.46 1idhA12 VAL 2 HB -0.08 -0.03 0.10 -0.04 2.12 2.07 1idhA12 VAL 2 HG13 -0.10 0.00 0.04 -0.04 0.97 0.87 1idhA12 VAL 2 HG23 -0.04 0.04 -0.12 -0.04 0.95 0.79 1idhA12 CYS 3 H -0.15 0.05 0.18 -0.55 8.50 8.03 1idhA12 CYS 3 HA -0.44 0.22 0.64 -0.75 4.58 4.25 1idhA12 CYS 3 HB2 -0.10 -0.01 0.08 -0.04 2.97 2.91 1idhA12 CYS 3 HB3 -0.07 -0.05 0.07 -0.04 2.97 2.88 1idhA12 HIS 4 H -0.01 0.25 0.15 -0.55 8.41 8.26 1idhA12 HIS 4 HA -0.01 -0.11 0.78 -0.75 4.63 4.54 1idhA12 HIS 4 HB2 -0.02 0.04 0.03 -0.04 3.26 3.27 1idhA12 HIS 4 HB3 -0.02 -0.01 0.14 -0.04 3.20 3.27 1idhA12 HIS 4 HD2 -0.01 -0.04 0.17 -0.04 6.97 7.04 1idhA12 HIS 4 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.67 1idhA12 THR 5 H 0.05 0.06 0.17 -0.55 8.28 8.02 1idhA12 THR 5 HA 0.04 0.10 0.35 -0.75 4.39 4.12 1idhA12 THR 5 HB 0.02 0.08 0.13 -0.04 4.32 4.51 1idhA12 THR 5 HG23 0.03 0.02 0.22 -0.04 1.22 1.45 1idhA12 THR 6 H 0.05 0.13 -0.02 -0.55 8.28 7.89 1idhA12 THR 6 HA 0.01 0.15 0.28 -0.75 4.39 4.07 1idhA12 THR 6 HB 0.03 0.23 -0.07 -0.04 4.32 4.47 1idhA12 THR 6 HG23 -0.02 -0.04 -0.02 -0.04 1.22 1.10 1idhA12 ALA 7 H 0.02 -0.08 -0.53 -0.55 8.40 7.26 1idhA12 ALA 7 HA 0.02 0.21 0.45 -0.75 4.34 4.26 1idhA12 ALA 7 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1idhA12 THR 8 H 0.01 0.05 -0.01 -0.55 8.28 7.78 1idhA12 THR 8 HA 0.01 0.26 0.74 -0.75 4.39 4.65 1idhA12 THR 8 HB 0.01 -0.00 0.19 -0.04 4.32 4.47 1idhA12 THR 8 HG23 0.01 0.06 -0.05 -0.04 1.22 1.20 1idhA12 SER 9 H 0.01 0.17 -0.18 -0.55 8.46 7.92 1idhA12 SER 9 HA 0.01 0.12 0.27 -0.75 4.49 4.13 1idhA12 SER 9 HB2 0.01 -0.07 -0.04 -0.04 3.95 3.81 1idhA12 SER 9 HB3 0.01 0.13 0.25 -0.04 3.93 4.28 1idhA12 PRO 10 HA -0.02 0.07 0.36 -0.51 4.44 4.34 1idhA12 PRO 10 HB2 0.00 0.05 0.08 -0.04 2.28 2.37 1idhA12 PRO 10 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 1idhA12 PRO 10 HG2 0.01 -0.03 0.13 -0.04 2.03 2.09 1idhA12 PRO 10 HG3 0.01 0.11 0.09 -0.04 2.03 2.19 1idhA12 PRO 10 HD2 0.01 0.15 0.20 -0.04 3.68 4.00 1idhA12 PRO 10 HD3 0.01 0.17 0.14 -0.04 3.65 3.92 1idhA12 ILE 11 H 0.01 0.15 0.00 -0.55 8.25 7.86 1idhA12 ILE 11 HA 0.01 0.05 0.36 -0.75 4.18 3.85 1idhA12 ILE 11 HB 0.02 -0.04 0.19 -0.04 1.89 2.02 1idhA12 ILE 11 HG12 0.01 -0.14 -0.66 -0.04 1.49 0.66 1idhA12 ILE 11 HG13 0.01 0.00 -0.16 -0.04 1.21 1.02 1idhA12 ILE 11 HG23 0.01 0.04 -0.01 -0.04 0.93 0.92 1idhA12 ILE 11 HD13 0.01 0.02 -0.04 -0.04 0.88 0.83 1idhA12 SER 12 H 0.04 0.38 0.56 -0.55 8.46 8.89 1idhA12 SER 12 HA 0.08 -0.23 0.54 -0.75 4.49 4.12 1idhA12 SER 12 HB2 0.04 0.18 0.18 -0.04 3.95 4.32 1idhA12 SER 12 HB3 0.11 0.05 0.21 -0.04 3.93 4.25 1idhA12 ALA 13 H -0.00 0.23 0.21 -0.55 8.40 8.30 1idhA12 ALA 13 HA -0.01 0.05 0.33 -0.75 4.34 3.95 1idhA12 ALA 13 HB3 0.00 0.05 0.03 -0.04 1.41 1.45 1idhA12 VAL 14 H -0.01 -0.12 -0.56 -0.55 8.24 6.99 1idhA12 VAL 14 HA -0.01 0.11 0.25 -0.75 4.13 3.72 1idhA12 VAL 14 HB -0.02 0.12 -0.20 -0.04 2.12 1.97 1idhA12 VAL 14 HG13 0.01 0.00 -0.05 -0.04 0.97 0.89 1idhA12 VAL 14 HG23 -0.05 0.00 -0.41 -0.04 0.95 0.45 1idhA12 THR 15 H -0.06 -0.04 -0.31 -0.55 8.28 7.31 1idhA12 THR 15 HA -0.06 -0.16 0.41 -0.75 4.39 3.82 1idhA12 THR 15 HB -0.03 0.07 0.01 -0.04 4.32 4.33 1idhA12 THR 15 HG23 -0.04 -0.04 -0.04 -0.04 1.22 1.06 1idhA12 CYS 16 H -0.05 -0.10 0.11 -0.55 8.50 7.91 1idhA12 CYS 16 HA -0.04 0.16 0.66 -0.75 4.58 4.61 1idhA12 CYS 16 HB2 -0.05 -0.23 0.10 -0.04 2.97 2.75 1idhA12 CYS 16 HB3 -0.04 0.35 0.09 -0.04 2.97 3.32 1idhA12 PRO 17 HA -0.02 -0.02 0.34 -0.51 4.44 4.24 1idhA12 PRO 17 HB2 -0.02 0.07 -0.13 -0.04 2.28 2.15 1idhA12 PRO 17 HB3 -0.02 -0.08 0.10 -0.04 2.02 1.98 1idhA12 PRO 17 HG2 -0.03 0.19 0.09 -0.04 2.03 2.24 1idhA12 PRO 17 HG3 -0.03 -0.05 0.07 -0.04 2.03 1.98 1idhA12 PRO 17 HD2 -0.04 0.06 0.24 -0.04 3.68 3.90 1idhA12 PRO 17 HD3 -0.03 0.09 0.18 -0.04 3.65 3.85 1idhA12 PRO 18 HA -0.02 0.13 0.47 -0.51 4.44 4.51 1idhA12 PRO 18 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.27 1idhA12 PRO 18 HB3 -0.01 0.03 0.14 -0.04 2.02 2.13 1idhA12 PRO 18 HG2 -0.01 -0.13 0.16 -0.04 2.03 2.01 1idhA12 PRO 18 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 1idhA12 PRO 18 HD2 -0.02 0.04 0.23 -0.04 3.68 3.89 1idhA12 PRO 18 HD3 -0.02 0.14 0.18 -0.04 3.65 3.91 1idhA12 GLY 19 H -0.01 -0.03 -0.01 -0.55 8.43 7.83 1idhA12 GLY 19 HA2 -0.01 0.01 0.33 -0.51 4.01 3.84 1idhA12 GLY 19 HA3 -0.01 -0.14 0.37 -0.51 4.01 3.73 1idhA12 GLU 20 H -0.01 -0.03 0.07 -0.55 8.60 8.09 1idhA12 GLU 20 HA -0.01 0.04 0.27 -0.75 4.29 3.85 1idhA12 GLU 20 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.16 1idhA12 GLU 20 HB3 -0.01 0.11 0.13 -0.04 1.99 2.18 1idhA12 GLU 20 HG2 0.00 0.02 0.09 -0.04 2.34 2.41 1idhA12 GLU 20 HG3 0.00 -0.08 0.10 -0.04 2.34 2.32 1idhA12 ASN 21 H -0.01 0.01 0.01 -0.55 8.53 8.00 1idhA12 ASN 21 HA -0.03 -0.08 0.11 -0.75 4.76 4.00 1idhA12 ASN 21 HB2 -0.03 0.25 0.35 -0.04 2.88 3.41 1idhA12 ASN 21 HB3 -0.06 0.17 0.26 -0.04 2.79 3.12 1idhA12 ASN 21 HD21 -0.05 0.13 0.13 -0.04 7.03 7.20 1idhA12 ASN 21 HD22 -0.03 -0.08 0.03 -0.04 7.74 7.62 1idhA12 LEU 22 H -0.00 -0.06 -0.02 -0.55 8.37 7.74 1idhA12 LEU 22 HA -0.01 0.28 0.58 -0.75 4.35 4.44 1idhA12 LEU 22 HB2 0.02 -0.11 -0.04 -0.04 1.64 1.47 1idhA12 LEU 22 HB3 0.02 0.24 -0.10 -0.04 1.64 1.76 1idhA12 LEU 22 HG 0.01 -0.15 0.09 -0.04 1.64 1.56 1idhA12 LEU 22 HD13 0.00 -0.01 0.15 -0.04 0.93 1.03 1idhA12 LEU 22 HD23 -0.00 0.04 -0.20 -0.04 0.89 0.68 1idhA12 CYS 23 H 0.02 0.18 0.19 -0.55 8.50 8.34 1idhA12 CYS 23 HA 0.02 -0.05 0.46 -0.75 4.58 4.26 1idhA12 CYS 23 HB2 0.05 0.10 0.19 -0.04 2.97 3.26 1idhA12 CYS 23 HB3 0.09 0.14 0.08 -0.04 2.97 3.24 1idhA12 TYR 24 H 0.16 -0.34 0.24 -0.55 8.29 7.80 1idhA12 TYR 24 HA 0.02 0.34 0.59 -0.75 4.56 4.76 1idhA12 TYR 24 HB2 0.02 -0.28 -0.09 -0.04 3.06 2.67 1idhA12 TYR 24 HB3 0.03 -0.12 -0.08 -0.04 2.98 2.77 1idhA12 TYR 24 HD2 0.02 -0.07 -0.20 -0.04 7.15 6.86 1idhA12 TYR 24 HE2 0.02 -0.16 -0.12 -0.04 6.85 6.55 1idhA12 ARG 25 H -0.14 0.32 -0.12 -0.55 8.46 7.97 1idhA12 ARG 25 HA 0.04 -0.09 0.47 -0.75 4.34 4.01 1idhA12 ARG 25 HB2 0.01 0.39 -0.41 -0.04 1.90 1.85 1idhA12 ARG 25 HB3 -0.02 -0.19 0.16 -0.04 1.80 1.71 1idhA12 ARG 25 HG2 0.03 -0.06 0.11 -0.04 1.67 1.72 1idhA12 ARG 25 HG3 0.03 0.07 -0.01 -0.04 1.67 1.72 1idhA12 ARG 25 HD2 0.00 -0.10 0.03 -0.04 3.22 3.11 1idhA12 ARG 25 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 1idhA12 LYS 26 H 0.03 -0.04 -0.01 -0.55 8.42 7.84 1idhA12 LYS 26 HA -0.00 0.17 0.19 -0.75 4.32 3.92 1idhA12 LYS 26 HB2 -0.02 -0.01 -0.03 -0.04 1.87 1.76 1idhA12 LYS 26 HB3 0.05 0.03 0.09 -0.04 1.79 1.91 1idhA12 LYS 26 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 1idhA12 LYS 26 HG3 0.06 0.00 0.13 -0.04 1.46 1.61 1idhA12 LYS 26 HD2 0.12 -0.03 -0.11 -0.04 1.69 1.62 1idhA12 LYS 26 HD3 0.04 0.07 0.09 -0.04 1.68 1.84 1idhA12 LYS 26 HE2 0.24 -0.13 -0.04 -0.04 2.99 3.02 1idhA12 LYS 26 HE3 0.20 0.06 0.03 -0.04 2.99 3.23 1idhA12 MET 27 H 0.04 0.23 -0.42 -0.55 8.47 7.77 1idhA12 MET 27 HA 0.09 0.50 0.51 -0.75 4.52 4.87 1idhA12 MET 27 HB2 0.04 -0.09 -0.16 -0.04 2.15 1.90 1idhA12 MET 27 HB3 0.03 -0.01 0.07 -0.04 2.03 2.08 1idhA12 MET 27 HG2 0.04 -0.13 -0.21 -0.04 2.63 2.28 1idhA12 MET 27 HG3 0.06 0.38 -0.18 -0.04 2.56 2.77 1idhA12 MET 27 HE3 0.02 -0.04 -0.01 -0.04 2.10 2.02 1idhA12 TRP 28 H 0.28 0.37 -0.01 -0.55 7.97 8.07 1idhA12 TRP 28 HA -0.02 0.06 0.29 -0.75 4.62 4.19 1idhA12 TRP 28 HB2 -0.01 0.08 0.14 -0.04 3.23 3.40 1idhA12 TRP 28 HB3 -0.02 -0.28 0.16 -0.04 3.23 3.05 1idhA12 TRP 28 HD1 -0.03 -0.09 -0.09 -0.04 7.22 6.98 1idhA12 TRP 28 HE1 -0.02 -0.04 -0.05 -0.04 10.20 10.04 1idhA12 TRP 28 HE3 -0.02 0.01 -0.01 -0.04 7.59 7.54 1idhA12 TRP 28 HZ2 -0.02 -0.04 -0.02 -0.04 7.44 7.33 1idhA12 TRP 28 HZ3 -0.01 0.06 -0.02 -0.04 7.13 7.12 1idhA12 TRP 28 HH2 -0.01 -0.03 -0.02 -0.04 7.19 7.09 1idhA12 CYS 29 H 0.20 -0.02 -0.04 -0.55 8.50 8.10 1idhA12 CYS 29 HA -0.04 -0.15 0.28 -0.75 4.58 3.91 1idhA12 CYS 29 HB2 -0.04 -0.02 -0.37 -0.04 2.97 2.50 1idhA12 CYS 29 HB3 -0.16 0.31 0.12 -0.04 2.97 3.20 1idhA12 ASP 30 H -0.18 0.12 -0.04 -0.55 8.40 7.75 1idhA12 ASP 30 HA -0.31 0.20 0.90 -0.75 4.63 4.66 1idhA12 ASP 30 HB2 -0.13 -0.07 -0.05 -0.04 2.71 2.42 1idhA12 ASP 30 HB3 -0.26 0.04 0.06 -0.04 2.70 2.49 1idhA12 ALA 31 H -0.25 0.20 0.01 -0.55 8.40 7.81 1idhA12 ALA 31 HA -0.10 0.02 0.36 -0.75 4.34 3.86 1idhA12 ALA 31 HB3 -0.14 0.03 -0.05 -0.04 1.41 1.22 1idhA12 PHE 32 H -0.85 0.31 0.44 -0.55 8.34 7.68 1idhA12 PHE 32 HA -0.04 0.09 0.93 -0.75 4.62 4.84 1idhA12 PHE 32 HB2 -0.02 0.14 0.04 -0.04 3.15 3.27 1idhA12 PHE 32 HB3 -0.03 -0.05 0.05 -0.04 3.06 2.99 1idhA12 PHE 32 HD2 -0.02 0.05 0.00 -0.04 7.28 7.27 1idhA12 PHE 32 HE2 -0.01 -0.00 0.03 -0.04 7.38 7.35 1idhA12 PHE 32 HZ -0.01 -0.02 0.03 -0.04 7.32 7.28 1idhA12 CYS 33 H 0.07 0.10 0.08 -0.55 8.50 8.20 1idhA12 CYS 33 HA -0.02 0.01 0.56 -0.75 4.58 4.37 1idhA12 CYS 33 HB2 0.01 0.07 0.09 -0.04 2.97 3.09 1idhA12 CYS 33 HB3 0.02 -0.03 0.12 -0.04 2.97 3.04 1idhA12 SER 34 H 0.03 0.01 0.07 -0.55 8.46 8.01 1idhA12 SER 34 HA 0.03 0.05 0.30 -0.75 4.49 4.12 1idhA12 SER 34 HB2 0.05 -0.07 -0.49 -0.04 3.95 3.41 1idhA12 SER 34 HB3 0.05 0.31 0.23 -0.04 3.93 4.48 1idhA12 SER 35 H 0.03 0.16 -0.00 -0.55 8.46 8.10 1idhA12 SER 35 HA 0.03 0.06 0.23 -0.75 4.49 4.05 1idhA12 SER 35 HB2 0.03 -0.00 0.17 -0.04 3.95 4.10 1idhA12 SER 35 HB3 0.03 -0.26 -0.14 -0.04 3.93 3.51 1idhA12 ARG 36 H 0.02 -0.19 -0.39 -0.55 8.46 7.35 1idhA12 ARG 36 HA 0.01 0.29 0.73 -0.75 4.34 4.62 1idhA12 ARG 36 HB2 -0.02 0.37 -0.04 -0.04 1.90 2.16 1idhA12 ARG 36 HB3 -0.03 -0.39 0.16 -0.04 1.80 1.49 1idhA12 ARG 36 HG2 -0.17 -0.29 0.08 -0.04 1.67 1.25 1idhA12 ARG 36 HG3 -0.09 -0.01 -0.19 -0.04 1.67 1.34 1idhA12 ARG 36 HD2 -0.19 0.02 0.06 -0.04 3.22 3.08 1idhA12 ARG 36 HD3 -0.66 0.38 0.22 -0.04 3.22 3.11 1idhA12 GLY 37 H -0.01 -0.09 0.13 -0.55 8.43 7.92 1idhA12 GLY 37 HA2 0.02 0.33 0.89 -0.51 4.01 4.74 1idhA12 GLY 37 HA3 0.02 -0.01 0.23 -0.51 4.01 3.75 1idhA12 LYS 38 H 0.02 -0.17 0.08 -0.55 8.42 7.79 1idhA12 LYS 38 HA 0.03 -0.01 0.28 -0.75 4.32 3.86 1idhA12 LYS 38 HB2 0.03 0.27 0.05 -0.04 1.87 2.17 1idhA12 LYS 38 HB3 0.03 0.08 0.10 -0.04 1.79 1.96 1idhA12 LYS 38 HG2 0.02 0.05 -0.02 -0.04 1.46 1.48 1idhA12 LYS 38 HG3 0.02 -0.11 -0.07 -0.04 1.46 1.26 1idhA12 LYS 38 HD2 0.02 -0.16 -0.57 -0.04 1.69 0.94 1idhA12 LYS 38 HD3 0.02 0.18 -0.71 -0.04 1.68 1.13 1idhA12 LYS 38 HE2 0.02 0.01 -0.08 -0.04 2.99 2.89 1idhA12 LYS 38 HE3 0.02 0.01 -0.17 -0.04 2.99 2.81 1idhA12 VAL 39 H 0.05 -0.10 -0.05 -0.55 8.24 7.59 1idhA12 VAL 39 HA 0.07 0.18 0.57 -0.75 4.13 4.19 1idhA12 VAL 39 HB 0.15 -0.13 0.02 -0.04 2.12 2.12 1idhA12 VAL 39 HG13 0.11 0.01 -0.32 -0.04 0.97 0.73 1idhA12 VAL 39 HG23 0.18 -0.05 0.15 -0.04 0.95 1.19 1idhA12 VAL 40 H 0.05 0.09 0.21 -0.55 8.24 8.04 1idhA12 VAL 40 HA 0.04 0.09 0.59 -0.75 4.13 4.09 1idhA12 VAL 40 HB 0.03 0.20 0.28 -0.04 2.12 2.58 1idhA12 VAL 40 HG13 0.02 -0.00 0.13 -0.04 0.97 1.07 1idhA12 VAL 40 HG23 0.02 -0.02 0.05 -0.04 0.95 0.95 1idhA12 GLU 41 H 0.04 0.26 0.12 -0.55 8.60 8.47 1idhA12 GLU 41 HA 0.06 0.28 0.38 -0.75 4.29 4.25 1idhA12 GLU 41 HB2 0.04 -0.47 -0.08 -0.04 2.09 1.54 1idhA12 GLU 41 HB3 0.05 0.14 -0.84 -0.04 1.99 1.30 1idhA12 GLU 41 HG2 0.04 0.09 -0.22 -0.04 2.34 2.21 1idhA12 GLU 41 HG3 0.04 0.09 -0.22 -0.04 2.34 2.21 1idhA12 LEU 42 H 0.07 -0.17 -0.10 -0.55 8.37 7.62 1idhA12 LEU 42 HA 0.13 -0.09 0.17 -0.75 4.35 3.81 1idhA12 LEU 42 HB2 0.07 0.44 0.14 -0.04 1.64 2.25 1idhA12 LEU 42 HB3 0.09 -0.05 0.07 -0.04 1.64 1.71 1idhA12 LEU 42 HG 0.05 -0.13 -0.32 -0.04 1.64 1.20 1idhA12 LEU 42 HD13 0.03 0.03 -0.04 -0.04 0.93 0.90 1idhA12 LEU 42 HD23 0.09 0.01 0.04 -0.04 0.89 0.98 1idhA12 GLY 43 H 0.16 -0.47 0.23 -0.55 8.43 7.81 1idhA12 GLY 43 HA2 0.06 0.11 0.34 -0.51 4.01 4.01 1idhA12 GLY 43 HA3 0.16 0.12 0.39 -0.51 4.01 4.16 1idhA12 CYS 44 H 0.06 -0.55 0.22 -0.55 8.50 7.68 1idhA12 CYS 44 HA -0.07 0.07 0.31 -0.75 4.58 4.14 1idhA12 CYS 44 HB2 -0.09 0.05 -0.48 -0.04 2.97 2.42 1idhA12 CYS 44 HB3 -0.13 0.14 -0.05 -0.04 2.97 2.88 1idhA12 ALA 45 H -0.15 0.74 0.05 -0.55 8.40 8.50 1idhA12 ALA 45 HA -0.63 0.22 0.73 -0.75 4.34 3.91 1idhA12 ALA 45 HB3 0.03 -0.01 -0.06 -0.04 1.41 1.33 1idhA12 ALA 46 H -0.04 0.01 0.14 -0.55 8.40 7.96 1idhA12 ALA 46 HA -0.04 0.27 0.95 -0.75 4.34 4.77 1idhA12 ALA 46 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 1idhA12 THR 47 H 0.03 -0.05 0.07 -0.55 8.28 7.78 1idhA12 THR 47 HA 0.02 0.13 0.57 -0.75 4.39 4.35 1idhA12 THR 47 HB 0.01 0.19 -0.02 -0.04 4.32 4.47 1idhA12 THR 47 HG23 0.03 0.04 -0.03 -0.04 1.22 1.22 1idhA12 CYS 48 H 0.04 0.18 0.06 -0.55 8.50 8.23 1idhA12 CYS 48 HA 0.07 -0.04 0.47 -0.75 4.58 4.33 1idhA12 CYS 48 HB2 0.04 0.15 -0.25 -0.04 2.97 2.87 1idhA12 CYS 48 HB3 0.03 0.07 0.17 -0.04 2.97 3.19 1idhA12 PRO 49 HA 0.02 0.17 0.46 -0.51 4.44 4.59 1idhA12 PRO 49 HB2 0.03 0.08 0.11 -0.04 2.28 2.45 1idhA12 PRO 49 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1idhA12 PRO 49 HG2 0.05 0.07 -0.09 -0.04 2.03 2.02 1idhA12 PRO 49 HG3 0.05 0.06 0.02 -0.04 2.03 2.12 1idhA12 PRO 49 HD2 0.08 0.09 0.09 -0.04 3.68 3.89 1idhA12 PRO 49 HD3 0.06 -0.03 0.14 -0.04 3.65 3.78 1idhA12 SER 50 H 0.03 -0.10 -0.88 -0.55 8.46 6.96 1idhA12 SER 50 HA 0.01 0.01 0.37 -0.75 4.49 4.12 1idhA12 SER 50 HB2 0.01 -0.13 0.09 -0.04 3.95 3.87 1idhA12 SER 50 HB3 0.01 0.06 0.05 -0.04 3.93 4.01 1idhA12 LYS 51 H -0.01 0.03 0.15 -0.55 8.42 8.04 1idhA12 LYS 51 HA -0.02 0.03 0.29 -0.75 4.32 3.87 1idhA12 LYS 51 HB2 -0.01 -0.06 0.21 -0.04 1.87 1.97 1idhA12 LYS 51 HB3 -0.01 0.21 0.28 -0.04 1.79 2.24 1idhA12 LYS 51 HG2 0.00 0.19 -0.57 -0.04 1.46 1.04 1idhA12 LYS 51 HG3 -0.00 -0.06 -0.07 -0.04 1.46 1.29 1idhA12 LYS 51 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.56 1idhA12 LYS 51 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 1idhA12 LYS 51 HE2 0.01 0.02 -0.17 -0.04 2.99 2.81 1idhA12 LYS 51 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 1idhA12 LYS 52 H -0.05 0.13 0.17 -0.55 8.42 8.11 1idhA12 LYS 52 HA -0.11 0.19 0.66 -0.75 4.32 4.29 1idhA12 LYS 52 HB2 -0.19 0.00 -0.05 -0.04 1.87 1.59 1idhA12 LYS 52 HB3 -0.06 0.07 0.06 -0.04 1.79 1.82 1idhA12 LYS 52 HG2 -0.00 0.06 -0.32 -0.04 1.46 1.16 1idhA12 LYS 52 HG3 -0.02 -0.16 -0.06 -0.04 1.46 1.18 1idhA12 LYS 52 HD2 0.07 0.04 -0.06 -0.04 1.69 1.70 1idhA12 LYS 52 HD3 0.12 0.02 -0.05 -0.04 1.68 1.74 1idhA12 LYS 52 HE2 0.04 0.02 -0.08 -0.04 2.99 2.93 1idhA12 LYS 52 HE3 0.07 -0.00 -0.05 -0.04 2.99 2.97 1idhA12 PRO 53 HA -0.21 0.08 0.39 -0.51 4.44 4.20 1idhA12 PRO 53 HB2 -0.85 -0.05 0.16 -0.04 2.28 1.50 1idhA12 PRO 53 HB3 -0.25 0.05 0.09 -0.04 2.02 1.87 1idhA12 PRO 53 HG2 -0.44 0.05 0.11 -0.04 2.03 1.70 1idhA12 PRO 53 HG3 -0.23 0.06 0.09 -0.04 2.03 1.91 1idhA12 PRO 53 HD2 -0.68 0.11 0.19 -0.04 3.68 3.26 1idhA12 PRO 53 HD3 -0.24 0.16 0.21 -0.04 3.65 3.75 1idhA12 TYR 54 H -1.61 0.10 0.01 -0.55 8.29 6.24 1idhA12 TYR 54 HA -0.07 0.05 0.46 -0.75 4.56 4.26 1idhA12 TYR 54 HB2 0.00 0.06 0.09 -0.04 3.06 3.17 1idhA12 TYR 54 HB3 -0.04 0.03 0.07 -0.04 2.98 3.00 1idhA12 TYR 54 HD2 -0.01 0.03 0.05 -0.04 7.15 7.18 1idhA12 TYR 54 HE2 -0.00 0.01 0.04 -0.04 6.85 6.85 1idhA12 GLU 55 H -0.02 0.20 0.20 -0.55 8.60 8.44 1idhA12 GLU 55 HA 0.02 0.16 0.80 -0.75 4.29 4.52 1idhA12 GLU 55 HB2 -0.04 0.07 0.26 -0.04 2.09 2.34 1idhA12 GLU 55 HB3 -0.03 -0.18 0.19 -0.04 1.99 1.93 1idhA12 GLU 55 HG2 -0.07 0.41 -0.11 -0.04 2.34 2.53 1idhA12 GLU 55 HG3 -0.04 -0.07 0.05 -0.04 2.34 2.24 1idhA12 GLU 56 H -0.02 0.11 0.18 -0.55 8.60 8.32 1idhA12 GLU 56 HA 0.01 0.08 0.46 -0.75 4.29 4.08 1idhA12 GLU 56 HB2 0.10 0.09 -0.45 -0.04 2.09 1.79 1idhA12 GLU 56 HB3 0.24 -0.04 0.12 -0.04 1.99 2.27 1idhA12 GLU 56 HG2 0.15 -0.11 -0.62 -0.04 2.34 1.72 1idhA12 GLU 56 HG3 0.00 -0.02 0.00 -0.04 2.34 2.28 1idhA12 VAL 57 H -0.10 0.06 0.10 -0.55 8.24 7.75 1idhA12 VAL 57 HA -0.42 -0.11 -0.01 -0.75 4.13 2.84 1idhA12 VAL 57 HB -0.10 0.08 -0.55 -0.04 2.12 1.51 1idhA12 VAL 57 HG13 -0.40 -0.04 -0.28 -0.04 0.97 0.21 1idhA12 VAL 57 HG23 -0.08 -0.01 0.11 -0.04 0.95 0.92 1idhA12 THR 58 H -0.13 -0.03 -0.00 -0.55 8.28 7.57 1idhA12 THR 58 HA -0.05 -0.04 0.28 -0.75 4.39 3.83 1idhA12 THR 58 HB -0.00 -0.02 0.09 -0.04 4.32 4.34 1idhA12 THR 58 HG23 -0.03 -0.02 0.07 -0.04 1.22 1.20 1idhA12 CYS 59 H 0.08 -0.08 0.14 -0.55 8.50 8.10 1idhA12 CYS 59 HA 0.32 0.13 0.34 -0.75 4.58 4.62 1idhA12 CYS 59 HB2 0.09 0.00 0.25 -0.04 2.97 3.27 1idhA12 CYS 59 HB3 0.11 -0.08 0.35 -0.04 2.97 3.31 1idhA12 CYS 60 H 0.09 0.10 -0.05 -0.55 8.50 8.10 1idhA12 CYS 60 HA 0.06 0.08 0.35 -0.75 4.58 4.31 1idhA12 CYS 60 HB2 0.12 0.13 -0.94 -0.04 2.97 2.24 1idhA12 CYS 60 HB3 0.08 -0.33 -0.18 -0.04 2.97 2.50 1idhA12 SER 61 H 0.04 0.16 0.03 -0.55 8.46 8.14 1idhA12 SER 61 HA 0.02 0.08 0.76 -0.75 4.49 4.60 1idhA12 SER 61 HB2 0.02 0.07 0.07 -0.04 3.95 4.06 1idhA12 SER 61 HB3 0.03 -0.04 0.10 -0.04 3.93 3.97 1idhA12 THR 62 H 0.02 0.28 0.26 -0.55 8.28 8.30 1idhA12 THR 62 HA 0.02 0.09 0.28 -0.75 4.39 4.03 1idhA12 THR 62 HB 0.02 0.25 0.52 -0.04 4.32 5.08 1idhA12 THR 62 HG23 0.03 -0.04 -0.45 -0.04 1.22 0.72 1idhA12 ASP 63 H 0.03 0.20 0.05 -0.55 8.40 8.13 1idhA12 ASP 63 HA 0.03 0.14 0.48 -0.75 4.63 4.53 1idhA12 ASP 63 HB2 0.05 0.06 0.14 -0.04 2.71 2.91 1idhA12 ASP 63 HB3 0.05 0.06 0.13 -0.04 2.70 2.90 1idhA12 LYS 64 H 0.03 0.79 -0.32 -0.55 8.42 8.36 1idhA12 LYS 64 HA 0.05 0.02 0.25 -0.75 4.32 3.89 1idhA12 LYS 64 HB2 0.06 0.19 -0.06 -0.04 1.87 2.02 1idhA12 LYS 64 HB3 -0.03 -0.22 0.21 -0.04 1.79 1.71 1idhA12 LYS 64 HG2 -0.06 0.03 -0.30 -0.04 1.46 1.09 1idhA12 LYS 64 HG3 -0.15 -0.17 -1.00 -0.04 1.46 0.10 1idhA12 LYS 64 HD2 -0.01 -0.19 0.12 -0.04 1.69 1.56 1idhA12 LYS 64 HD3 -0.00 0.27 0.17 -0.04 1.68 2.07 1idhA12 LYS 64 HE2 -0.02 0.10 -0.01 -0.04 2.99 3.01 1idhA12 LYS 64 HE3 -0.05 0.01 -0.40 -0.04 2.99 2.50 1idhA12 CYS 65 H 0.07 -0.03 -0.67 -0.55 8.50 7.31 1idhA12 CYS 65 HA 0.05 -0.01 0.18 -0.75 4.58 4.04 1idhA12 CYS 65 HB2 0.05 -0.06 0.15 -0.04 2.97 3.07 1idhA12 CYS 65 HB3 0.04 0.02 -0.01 -0.04 2.97 2.98 1idhA12 ASN 66 H 0.04 0.17 0.44 -0.55 8.53 8.64 1idhA12 ASN 66 HA -0.27 -0.07 0.40 -0.75 4.76 4.07 1idhA12 ASN 66 HB2 -0.07 0.15 -0.27 -0.04 2.88 2.65 1idhA12 ASN 66 HB3 -0.16 0.05 0.24 -0.04 2.79 2.88 1idhA12 ASN 66 HD21 -0.41 -0.06 0.01 -0.04 7.03 6.52 1idhA12 ASN 66 HD22 -0.25 0.03 0.05 -0.04 7.74 7.53 1idhA12 PRO 67 HA 0.09 0.16 0.53 -0.51 4.44 4.72 1idhA12 PRO 67 HB2 0.05 0.03 0.16 -0.04 2.28 2.48 1idhA12 PRO 67 HB3 0.04 0.01 -0.01 -0.04 2.02 2.01 1idhA12 PRO 67 HG2 0.02 0.11 -0.08 -0.04 2.03 2.04 1idhA12 PRO 67 HG3 0.02 -0.03 -0.03 -0.04 2.03 1.96 1idhA12 PRO 67 HD2 -0.04 0.09 0.05 -0.04 3.68 3.74 1idhA12 PRO 67 HD3 -0.00 -0.05 0.01 -0.04 3.65 3.58 1idhA12 HIS 68 H -0.20 -0.01 -0.55 -0.55 8.41 7.11 1idhA12 HIS 68 HA -0.04 0.00 0.24 -0.75 4.63 4.08 1idhA12 HIS 68 HB2 -0.01 0.25 -0.16 -0.04 3.26 3.30 1idhA12 HIS 68 HB3 -0.01 -0.01 -0.05 -0.04 3.20 3.09 1idhA12 HIS 68 HD2 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1idhA12 HIS 68 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.69 1idhA12 PRO 69 HA 0.03 0.12 0.30 -0.51 4.44 4.38 1idhA12 PRO 69 HB2 0.03 0.03 0.14 -0.04 2.28 2.44 1idhA12 PRO 69 HB3 0.02 0.06 0.00 -0.04 2.02 2.07 1idhA12 PRO 69 HG2 0.05 0.02 -0.03 -0.04 2.03 2.03 1idhA12 PRO 69 HG3 0.03 0.01 -0.02 -0.04 2.03 2.02 1idhA12 PRO 69 HD2 0.15 0.11 0.05 -0.04 3.68 3.94 1idhA12 PRO 69 HD3 0.02 0.07 0.05 -0.04 3.65 3.75 1idhA12 LYS 70 H 0.05 0.77 0.02 -0.55 8.42 8.70 1idhA12 LYS 70 HA 0.03 0.09 0.32 -0.75 4.32 4.01 1idhA12 LYS 70 HB2 0.03 0.08 -0.33 -0.04 1.87 1.60 1idhA12 LYS 70 HB3 0.02 -0.03 0.05 -0.04 1.79 1.80 1idhA12 LYS 70 HG2 0.03 0.16 -0.02 -0.04 1.46 1.58 1idhA12 LYS 70 HG3 0.03 -0.28 0.04 -0.04 1.46 1.21 1idhA12 LYS 70 HD2 0.03 0.16 0.07 -0.04 1.69 1.91 1idhA12 LYS 70 HD3 0.02 -0.09 0.04 -0.04 1.68 1.61 1idhA12 LYS 70 HE2 0.02 0.21 -0.15 -0.04 2.99 3.03 1idhA12 LYS 70 HE3 0.02 0.06 0.02 -0.04 2.99 3.05 1idhA12 GLN 71 H 0.02 0.18 0.31 -0.55 8.47 8.44 1idhA12 GLN 71 HA 0.01 -0.02 0.36 -0.75 4.36 3.96 1idhA12 GLN 71 HB2 0.02 0.07 -0.07 -0.04 2.15 2.13 1idhA12 GLN 71 HB3 0.01 0.04 -0.24 -0.04 2.02 1.79 1idhA12 GLN 71 HG2 0.00 -0.03 -0.04 -0.04 2.40 2.29 1idhA12 GLN 71 HG3 -0.01 0.01 -0.12 -0.04 2.39 2.23 1idhA12 GLN 71 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.87 1idhA12 GLN 71 HE22 -0.00 -0.01 -0.13 -0.04 7.69 7.51 1idhA12 ARG 72 H -0.01 0.29 0.40 -0.55 8.46 8.59 1idhA12 ARG 72 HA -0.01 -0.04 0.38 -0.75 4.34 3.92 1idhA12 ARG 72 HB2 -0.03 0.12 0.22 -0.04 1.90 2.17 1idhA12 ARG 72 HB3 -0.02 0.05 0.06 -0.04 1.80 1.84 1idhA12 ARG 72 HG2 -0.06 -0.02 0.05 -0.04 1.67 1.59 1idhA12 ARG 72 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.62 1idhA12 ARG 72 HD2 -0.06 -0.04 0.02 -0.04 3.22 3.09 1idhA12 ARG 72 HD3 -0.03 -0.05 0.04 -0.04 3.22 3.14 1idhA12 PRO 73 HA 0.02 -0.05 0.30 -0.51 4.44 4.20 1idhA12 PRO 73 HB2 0.01 -0.01 0.03 -0.04 2.28 2.26 1idhA12 PRO 73 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 1idhA12 PRO 73 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 1idhA12 PRO 73 HG3 0.01 0.08 0.12 -0.04 2.03 2.19 1idhA12 PRO 73 HD2 -0.00 0.03 0.14 -0.04 3.68 3.80 1idhA12 PRO 73 HD3 0.00 0.17 0.16 -0.04 3.65 3.94 1idhA12 GLY 74 H 0.02 0.20 -0.05 -0.55 8.43 8.04 1idhA12 GLY 74 HA2 0.01 0.07 0.11 -0.51 4.01 3.68 1idhA12 GLY 74 HA3 0.01 0.15 0.32 -0.51 4.01 3.99