============================================================================= 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 -8.557 9.196 -5.188 -99.200 -91.000 TYR 24 0.840 6.817 6.610 1.819 -99.200 -91.000 TRP 28 1.040 7.720 -6.419 2.107 -99.200 -91.000 TRP6 28 1.020 7.625 -6.156 4.449 -99.200 -91.000 PHE 32 1.000 12.883 -14.940 -7.079 -99.200 -91.000 TYR 54 0.840 18.038 -4.512 1.874 -99.200 -91.000 HIS 68 0.900 -5.883 0.719 -6.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1idhA4 ILE 1 HA 0.03 -0.12 0.23 -0.75 4.18 3.57 1idhA4 ILE 1 HB 0.02 0.00 -0.00 -0.04 1.89 1.86 1idhA4 ILE 1 HG12 0.01 0.03 0.05 -0.04 1.49 1.55 1idhA4 ILE 1 HG13 0.01 0.00 0.02 -0.04 1.21 1.21 1idhA4 ILE 1 HG23 0.01 -0.03 -0.18 -0.04 0.93 0.70 1idhA4 ILE 1 HD13 0.02 -0.03 0.08 -0.04 0.88 0.90 1idhA4 VAL 2 H 0.05 0.26 0.06 -0.55 8.24 8.06 1idhA4 VAL 2 HA 0.05 -0.14 0.43 -0.75 4.13 3.72 1idhA4 VAL 2 HB 0.08 0.36 -0.11 -0.04 2.12 2.40 1idhA4 VAL 2 HG13 0.19 0.02 -0.19 -0.04 0.97 0.95 1idhA4 VAL 2 HG23 0.15 -0.11 0.09 -0.04 0.95 1.05 1idhA4 CYS 3 H 0.02 -0.14 0.26 -0.55 8.50 8.08 1idhA4 CYS 3 HA -0.35 0.18 1.12 -0.75 4.58 4.78 1idhA4 CYS 3 HB2 -0.14 0.08 0.02 -0.04 2.97 2.89 1idhA4 CYS 3 HB3 -0.07 -0.03 0.12 -0.04 2.97 2.95 1idhA4 HIS 4 H 0.07 -0.23 0.21 -0.55 8.41 7.91 1idhA4 HIS 4 HA -0.01 -0.28 0.55 -0.75 4.63 4.14 1idhA4 HIS 4 HB2 -0.02 0.15 0.16 -0.04 3.26 3.52 1idhA4 HIS 4 HB3 -0.01 -0.01 0.14 -0.04 3.20 3.29 1idhA4 HIS 4 HD2 -0.01 0.08 -0.04 -0.04 6.97 6.96 1idhA4 HIS 4 HE1 0.01 0.07 -0.18 -0.04 7.75 7.61 1idhA4 THR 5 H 0.08 0.22 0.28 -0.55 8.28 8.31 1idhA4 THR 5 HA -0.02 0.19 0.78 -0.75 4.39 4.59 1idhA4 THR 5 HB 0.01 -0.04 0.04 -0.04 4.32 4.29 1idhA4 THR 5 HG23 -0.00 0.04 0.07 -0.04 1.22 1.29 1idhA4 THR 6 H 0.03 0.10 -0.53 -0.55 8.28 7.33 1idhA4 THR 6 HA 0.03 0.28 0.30 -0.75 4.39 4.25 1idhA4 THR 6 HB -0.12 -0.05 -0.09 -0.04 4.32 4.02 1idhA4 THR 6 HG23 0.02 -0.03 -0.10 -0.04 1.22 1.08 1idhA4 ALA 7 H -0.06 -0.07 -0.63 -0.55 8.40 7.09 1idhA4 ALA 7 HA -0.05 -0.04 0.33 -0.75 4.34 3.83 1idhA4 ALA 7 HB3 -0.01 0.06 0.06 -0.04 1.41 1.48 1idhA4 THR 8 H -0.07 0.34 -0.08 -0.55 8.28 7.92 1idhA4 THR 8 HA 0.03 -0.01 0.34 -0.75 4.39 3.99 1idhA4 THR 8 HB 0.03 -0.07 0.06 -0.04 4.32 4.30 1idhA4 THR 8 HG23 0.01 -0.08 -0.34 -0.04 1.22 0.78 1idhA4 SER 9 H 0.01 0.75 -0.71 -0.55 8.46 7.96 1idhA4 SER 9 HA 0.05 -0.03 0.39 -0.75 4.49 4.14 1idhA4 SER 9 HB2 0.03 -0.07 0.01 -0.04 3.95 3.88 1idhA4 SER 9 HB3 0.05 -0.02 0.14 -0.04 3.93 4.06 1idhA4 PRO 10 HA 0.02 0.06 0.48 -0.51 4.44 4.49 1idhA4 PRO 10 HB2 0.01 -0.24 0.26 -0.04 2.28 2.27 1idhA4 PRO 10 HB3 0.01 0.00 0.11 -0.04 2.02 2.11 1idhA4 PRO 10 HG2 0.01 0.07 0.07 -0.04 2.03 2.15 1idhA4 PRO 10 HG3 0.01 -0.01 0.10 -0.04 2.03 2.08 1idhA4 PRO 10 HD2 0.01 0.24 0.20 -0.04 3.68 4.09 1idhA4 PRO 10 HD3 0.02 0.04 0.13 -0.04 3.65 3.80 1idhA4 ILE 11 H 0.01 0.05 0.12 -0.55 8.25 7.88 1idhA4 ILE 11 HA 0.01 -0.05 0.35 -0.75 4.18 3.74 1idhA4 ILE 11 HB 0.01 0.47 0.37 -0.04 1.89 2.70 1idhA4 ILE 11 HG12 0.00 0.15 -0.54 -0.04 1.49 1.06 1idhA4 ILE 11 HG13 0.00 -0.03 -0.06 -0.04 1.21 1.08 1idhA4 ILE 11 HG23 0.01 -0.08 0.03 -0.04 0.93 0.84 1idhA4 ILE 11 HD13 0.01 -0.05 0.02 -0.04 0.88 0.82 1idhA4 SER 12 H 0.02 0.40 0.03 -0.55 8.46 8.36 1idhA4 SER 12 HA 0.01 0.14 0.39 -0.75 4.49 4.28 1idhA4 SER 12 HB2 0.01 -0.03 -0.08 -0.04 3.95 3.82 1idhA4 SER 12 HB3 0.01 -0.03 0.15 -0.04 3.93 4.01 1idhA4 ALA 13 H 0.01 0.28 0.09 -0.55 8.40 8.24 1idhA4 ALA 13 HA 0.11 -0.18 1.11 -0.75 4.34 4.62 1idhA4 ALA 13 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 1idhA4 VAL 14 H 0.06 -0.14 0.15 -0.55 8.24 7.76 1idhA4 VAL 14 HA 0.02 0.19 0.52 -0.75 4.13 4.11 1idhA4 VAL 14 HB 0.01 0.09 -0.02 -0.04 2.12 2.15 1idhA4 VAL 14 HG13 0.01 -0.10 -0.29 -0.04 0.97 0.55 1idhA4 VAL 14 HG23 0.00 0.01 -0.29 -0.04 0.95 0.63 1idhA4 THR 15 H 0.05 -0.22 0.08 -0.55 8.28 7.64 1idhA4 THR 15 HA 0.05 -0.29 0.48 -0.75 4.39 3.88 1idhA4 THR 15 HB 0.03 0.07 0.07 -0.04 4.32 4.45 1idhA4 THR 15 HG23 0.05 0.00 -0.28 -0.04 1.22 0.95 1idhA4 CYS 16 H 0.02 0.03 0.05 -0.55 8.50 8.05 1idhA4 CYS 16 HA 0.00 0.34 0.84 -0.75 4.58 5.01 1idhA4 CYS 16 HB2 -0.00 -0.14 0.08 -0.04 2.97 2.87 1idhA4 CYS 16 HB3 -0.00 -0.13 0.13 -0.04 2.97 2.92 1idhA4 PRO 17 HA 0.00 0.11 0.64 -0.51 4.44 4.68 1idhA4 PRO 17 HB2 0.01 0.03 0.17 -0.04 2.28 2.44 1idhA4 PRO 17 HB3 0.01 0.10 0.05 -0.04 2.02 2.14 1idhA4 PRO 17 HG2 0.00 0.04 -0.08 -0.04 2.03 1.96 1idhA4 PRO 17 HG3 0.01 0.03 -0.02 -0.04 2.03 2.01 1idhA4 PRO 17 HD2 0.00 0.16 -0.04 -0.04 3.68 3.75 1idhA4 PRO 17 HD3 0.01 0.02 -0.57 -0.04 3.65 3.06 1idhA4 PRO 18 HA -0.00 0.15 0.45 -0.51 4.44 4.53 1idhA4 PRO 18 HB2 -0.01 0.01 0.01 -0.04 2.28 2.24 1idhA4 PRO 18 HB3 -0.01 0.06 0.01 -0.04 2.02 2.04 1idhA4 PRO 18 HG2 -0.01 0.07 -0.42 -0.04 2.03 1.64 1idhA4 PRO 18 HG3 -0.01 0.08 -0.11 -0.04 2.03 1.95 1idhA4 PRO 18 HD2 -0.01 0.11 -0.67 -0.04 3.68 3.08 1idhA4 PRO 18 HD3 -0.00 0.12 -0.16 -0.04 3.65 3.56 1idhA4 GLY 19 H -0.01 0.13 0.05 -0.55 8.43 8.06 1idhA4 GLY 19 HA2 -0.01 0.05 0.40 -0.51 4.01 3.94 1idhA4 GLY 19 HA3 -0.01 0.02 0.40 -0.51 4.01 3.91 1idhA4 GLU 20 H -0.01 0.45 0.29 -0.55 8.60 8.79 1idhA4 GLU 20 HA -0.01 -0.10 0.37 -0.75 4.29 3.80 1idhA4 GLU 20 HB2 -0.01 -0.06 0.01 -0.04 2.09 1.99 1idhA4 GLU 20 HB3 -0.01 -0.01 -0.42 -0.04 1.99 1.51 1idhA4 GLU 20 HG2 -0.02 0.28 0.27 -0.04 2.34 2.82 1idhA4 GLU 20 HG3 -0.02 -0.14 -0.28 -0.04 2.34 1.85 1idhA4 ASN 21 H -0.01 0.03 0.03 -0.55 8.53 8.03 1idhA4 ASN 21 HA -0.04 0.21 0.74 -0.75 4.76 4.92 1idhA4 ASN 21 HB2 -0.01 0.09 -0.36 -0.04 2.88 2.55 1idhA4 ASN 21 HB3 -0.01 -0.11 -0.03 -0.04 2.79 2.59 1idhA4 ASN 21 HD21 -0.01 -0.05 -0.11 -0.04 7.03 6.82 1idhA4 ASN 21 HD22 -0.02 0.08 -0.10 -0.04 7.74 7.65 1idhA4 LEU 22 H -0.00 0.26 0.12 -0.55 8.37 8.21 1idhA4 LEU 22 HA 0.02 0.08 0.29 -0.75 4.35 3.99 1idhA4 LEU 22 HB2 0.04 0.22 0.23 -0.04 1.64 2.08 1idhA4 LEU 22 HB3 0.09 -0.22 0.06 -0.04 1.64 1.53 1idhA4 LEU 22 HG 0.04 0.05 -0.08 -0.04 1.64 1.60 1idhA4 LEU 22 HD13 0.02 0.05 -0.18 -0.04 0.93 0.78 1idhA4 LEU 22 HD23 0.00 0.03 -0.25 -0.04 0.89 0.64 1idhA4 CYS 23 H 0.01 0.15 0.20 -0.55 8.50 8.32 1idhA4 CYS 23 HA 0.02 0.09 0.53 -0.75 4.58 4.46 1idhA4 CYS 23 HB2 -0.02 -0.15 0.29 -0.04 2.97 3.05 1idhA4 CYS 23 HB3 -0.02 0.24 0.21 -0.04 2.97 3.36 1idhA4 TYR 24 H 0.16 0.66 0.41 -0.55 8.29 8.97 1idhA4 TYR 24 HA -0.04 0.03 0.10 -0.75 4.56 3.89 1idhA4 TYR 24 HB2 -0.04 0.01 -0.48 -0.04 3.06 2.50 1idhA4 TYR 24 HB3 -0.06 0.03 -0.28 -0.04 2.98 2.64 1idhA4 TYR 24 HD2 -0.05 -0.03 -0.16 -0.04 7.15 6.87 1idhA4 TYR 24 HE2 -0.06 0.04 -0.07 -0.04 6.85 6.72 1idhA4 ARG 25 H -0.27 0.15 0.11 -0.55 8.46 7.90 1idhA4 ARG 25 HA -0.07 0.09 1.05 -0.75 4.34 4.65 1idhA4 ARG 25 HB2 -0.06 0.04 0.03 -0.04 1.90 1.86 1idhA4 ARG 25 HB3 -0.06 0.14 0.00 -0.04 1.80 1.84 1idhA4 ARG 25 HG2 -0.07 0.08 0.03 -0.04 1.67 1.66 1idhA4 ARG 25 HG3 -0.17 -0.21 0.35 -0.04 1.67 1.60 1idhA4 ARG 25 HD2 -0.08 -0.01 0.01 -0.04 3.22 3.10 1idhA4 ARG 25 HD3 -0.11 0.02 0.02 -0.04 3.22 3.12 1idhA4 LYS 26 H -0.10 0.09 0.09 -0.55 8.42 7.95 1idhA4 LYS 26 HA -0.22 0.46 0.75 -0.75 4.32 4.55 1idhA4 LYS 26 HB2 -0.28 0.01 -0.13 -0.04 1.87 1.43 1idhA4 LYS 26 HB3 -0.23 -0.03 -0.15 -0.04 1.79 1.34 1idhA4 LYS 26 HG2 -0.07 -0.00 -0.01 -0.04 1.46 1.34 1idhA4 LYS 26 HG3 -0.09 -0.07 0.16 -0.04 1.46 1.41 1idhA4 LYS 26 HD2 -0.05 0.06 -0.02 -0.04 1.69 1.64 1idhA4 LYS 26 HD3 -0.15 0.02 -0.07 -0.04 1.68 1.44 1idhA4 LYS 26 HE2 -0.09 -0.06 -0.10 -0.04 2.99 2.70 1idhA4 LYS 26 HE3 -0.02 0.08 -0.08 -0.04 2.99 2.93 1idhA4 MET 27 H -0.14 0.41 0.03 -0.55 8.47 8.22 1idhA4 MET 27 HA 0.00 0.09 0.74 -0.75 4.52 4.59 1idhA4 MET 27 HB2 0.03 0.03 0.07 -0.04 2.15 2.24 1idhA4 MET 27 HB3 0.01 0.08 -0.03 -0.04 2.03 2.04 1idhA4 MET 27 HG2 -0.01 0.07 -0.06 -0.04 2.63 2.59 1idhA4 MET 27 HG3 -0.06 -0.11 -0.29 -0.04 2.56 2.07 1idhA4 MET 27 HE3 0.02 0.01 0.04 -0.04 2.10 2.14 1idhA4 TRP 28 H 0.16 0.07 -0.04 -0.55 7.97 7.62 1idhA4 TRP 28 HA -0.01 0.14 0.39 -0.75 4.62 4.39 1idhA4 TRP 28 HB2 -0.00 -0.02 0.10 -0.04 3.23 3.27 1idhA4 TRP 28 HB3 0.00 0.09 0.17 -0.04 3.23 3.45 1idhA4 TRP 28 HD1 -0.01 0.04 -0.01 -0.04 7.22 7.21 1idhA4 TRP 28 HE1 0.02 0.11 -0.02 -0.04 10.20 10.27 1idhA4 TRP 28 HE3 0.00 -0.00 -0.00 -0.04 7.59 7.55 1idhA4 TRP 28 HZ2 0.03 0.03 -0.01 -0.04 7.44 7.44 1idhA4 TRP 28 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.10 1idhA4 TRP 28 HH2 0.01 0.01 -0.02 -0.04 7.19 7.16 1idhA4 CYS 29 H 0.21 0.20 0.11 -0.55 8.50 8.48 1idhA4 CYS 29 HA 0.09 0.15 0.85 -0.75 4.58 4.91 1idhA4 CYS 29 HB2 0.02 -0.07 -0.00 -0.04 2.97 2.88 1idhA4 CYS 29 HB3 0.06 -0.15 0.15 -0.04 2.97 2.98 1idhA4 ASP 30 H 0.03 -0.07 0.04 -0.55 8.40 7.85 1idhA4 ASP 30 HA -0.02 0.22 0.74 -0.75 4.63 4.83 1idhA4 ASP 30 HB2 0.01 0.07 0.01 -0.04 2.71 2.76 1idhA4 ASP 30 HB3 0.02 0.29 0.08 -0.04 2.70 3.05 1idhA4 ALA 31 H 0.02 -0.22 0.02 -0.55 8.40 7.67 1idhA4 ALA 31 HA -0.04 0.25 0.60 -0.75 4.34 4.39 1idhA4 ALA 31 HB3 0.03 0.05 0.00 -0.04 1.41 1.46 1idhA4 PHE 32 H 0.16 0.15 0.09 -0.55 8.34 8.19 1idhA4 PHE 32 HA -0.02 0.25 0.64 -0.75 4.62 4.74 1idhA4 PHE 32 HB2 -0.02 0.00 0.06 -0.04 3.15 3.15 1idhA4 PHE 32 HB3 -0.01 -0.01 -0.01 -0.04 3.06 2.99 1idhA4 PHE 32 HD2 -0.01 -0.00 -0.01 -0.04 7.28 7.21 1idhA4 PHE 32 HE2 -0.01 0.01 0.02 -0.04 7.38 7.36 1idhA4 PHE 32 HZ -0.01 0.00 0.02 -0.04 7.32 7.29 1idhA4 CYS 33 H 0.03 -0.19 -0.54 -0.55 8.50 7.26 1idhA4 CYS 33 HA 0.03 -0.22 0.33 -0.75 4.58 3.97 1idhA4 CYS 33 HB2 -0.12 0.22 -0.11 -0.04 2.97 2.93 1idhA4 CYS 33 HB3 -0.00 0.04 0.09 -0.04 2.97 3.06 1idhA4 SER 34 H 0.07 -0.13 -0.04 -0.55 8.46 7.81 1idhA4 SER 34 HA 0.08 0.32 0.79 -0.75 4.49 4.92 1idhA4 SER 34 HB2 0.07 0.07 0.14 -0.04 3.95 4.20 1idhA4 SER 34 HB3 0.18 0.15 -0.13 -0.04 3.93 4.09 1idhA4 SER 35 H 0.04 0.11 -0.07 -0.55 8.46 8.00 1idhA4 SER 35 HA 0.03 0.04 0.31 -0.75 4.49 4.11 1idhA4 SER 35 HB2 0.03 -0.04 -0.30 -0.04 3.95 3.60 1idhA4 SER 35 HB3 0.02 0.13 0.24 -0.04 3.93 4.29 1idhA4 ARG 36 H 0.04 -0.22 -0.22 -0.55 8.46 7.52 1idhA4 ARG 36 HA 0.03 0.39 0.80 -0.75 4.34 4.80 1idhA4 ARG 36 HB2 0.03 0.18 -0.17 -0.04 1.90 1.90 1idhA4 ARG 36 HB3 0.03 -0.23 0.01 -0.04 1.80 1.57 1idhA4 ARG 36 HG2 0.02 0.07 0.15 -0.04 1.67 1.87 1idhA4 ARG 36 HG3 0.02 0.07 0.04 -0.04 1.67 1.76 1idhA4 ARG 36 HD2 0.02 -0.13 0.02 -0.04 3.22 3.09 1idhA4 ARG 36 HD3 0.01 -0.01 0.08 -0.04 3.22 3.26 1idhA4 GLY 37 H 0.04 0.10 -0.14 -0.55 8.43 7.88 1idhA4 GLY 37 HA2 0.03 0.25 0.69 -0.51 4.01 4.47 1idhA4 GLY 37 HA3 0.05 -0.05 0.24 -0.51 4.01 3.75 1idhA4 LYS 38 H 0.06 0.10 -0.00 -0.55 8.42 8.03 1idhA4 LYS 38 HA 0.04 -0.07 0.51 -0.75 4.32 4.05 1idhA4 LYS 38 HB2 0.03 0.04 0.16 -0.04 1.87 2.06 1idhA4 LYS 38 HB3 0.03 0.16 -0.18 -0.04 1.79 1.76 1idhA4 LYS 38 HG2 0.04 0.00 -0.19 -0.04 1.46 1.27 1idhA4 LYS 38 HG3 0.03 0.04 -0.04 -0.04 1.46 1.45 1idhA4 LYS 38 HD2 0.03 -0.23 -0.20 -0.04 1.69 1.25 1idhA4 LYS 38 HD3 0.02 0.04 -0.08 -0.04 1.68 1.61 1idhA4 LYS 38 HE2 0.02 0.09 -0.34 -0.04 2.99 2.73 1idhA4 LYS 38 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 1idhA4 VAL 39 H 0.09 0.03 0.02 -0.55 8.24 7.83 1idhA4 VAL 39 HA 0.10 0.14 0.60 -0.75 4.13 4.22 1idhA4 VAL 39 HB 0.16 -0.00 0.08 -0.04 2.12 2.32 1idhA4 VAL 39 HG13 0.21 0.04 -0.03 -0.04 0.97 1.15 1idhA4 VAL 39 HG23 0.24 -0.05 -0.13 -0.04 0.95 0.97 1idhA4 VAL 40 H 0.06 0.22 0.25 -0.55 8.24 8.22 1idhA4 VAL 40 HA 0.02 0.15 0.83 -0.75 4.13 4.37 1idhA4 VAL 40 HB 0.02 0.03 -0.01 -0.04 2.12 2.12 1idhA4 VAL 40 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 1idhA4 VAL 40 HG23 0.03 0.05 -0.39 -0.04 0.95 0.61 1idhA4 GLU 41 H -0.01 0.13 0.02 -0.55 8.60 8.19 1idhA4 GLU 41 HA -0.00 0.09 0.46 -0.75 4.29 4.08 1idhA4 GLU 41 HB2 -0.03 0.02 -0.18 -0.04 2.09 1.86 1idhA4 GLU 41 HB3 -0.02 -0.07 0.16 -0.04 1.99 2.01 1idhA4 GLU 41 HG2 0.01 0.12 0.39 -0.04 2.34 2.81 1idhA4 GLU 41 HG3 0.01 -0.08 0.04 -0.04 2.34 2.27 1idhA4 LEU 42 H -0.03 0.01 0.13 -0.55 8.37 7.93 1idhA4 LEU 42 HA -0.01 -0.01 0.39 -0.75 4.35 3.97 1idhA4 LEU 42 HB2 -0.04 0.13 0.10 -0.04 1.64 1.79 1idhA4 LEU 42 HB3 -0.03 0.22 0.26 -0.04 1.64 2.04 1idhA4 LEU 42 HG -0.05 -0.36 0.12 -0.04 1.64 1.31 1idhA4 LEU 42 HD13 -0.03 0.07 -0.20 -0.04 0.93 0.73 1idhA4 LEU 42 HD23 -0.05 0.07 -0.06 -0.04 0.89 0.82 1idhA4 GLY 43 H 0.03 0.47 0.08 -0.55 8.43 8.46 1idhA4 GLY 43 HA2 -0.01 -0.06 0.26 -0.51 4.01 3.70 1idhA4 GLY 43 HA3 -0.00 0.20 0.78 -0.51 4.01 4.49 1idhA4 CYS 44 H 0.03 -0.03 -0.02 -0.55 8.50 7.94 1idhA4 CYS 44 HA 0.02 -0.01 0.60 -0.75 4.58 4.44 1idhA4 CYS 44 HB2 -0.01 -0.01 -0.48 -0.04 2.97 2.42 1idhA4 CYS 44 HB3 -0.03 0.16 -0.10 -0.04 2.97 2.96 1idhA4 ALA 45 H -0.11 0.13 0.19 -0.55 8.40 8.06 1idhA4 ALA 45 HA -0.22 0.23 0.64 -0.75 4.34 4.24 1idhA4 ALA 45 HB3 -1.00 0.00 -0.07 -0.04 1.41 0.31 1idhA4 ALA 46 H -0.17 0.29 0.34 -0.55 8.40 8.31 1idhA4 ALA 46 HA -0.08 -0.00 0.41 -0.75 4.34 3.91 1idhA4 ALA 46 HB3 -0.08 0.03 0.11 -0.04 1.41 1.43 1idhA4 THR 47 H -0.19 0.05 -0.08 -0.55 8.28 7.51 1idhA4 THR 47 HA -0.06 0.12 0.40 -0.75 4.39 4.09 1idhA4 THR 47 HB -0.12 0.24 -0.15 -0.04 4.32 4.25 1idhA4 THR 47 HG23 -0.33 -0.05 -0.19 -0.04 1.22 0.62 1idhA4 CYS 48 H -0.01 0.17 -0.01 -0.55 8.50 8.11 1idhA4 CYS 48 HA 0.13 -0.04 0.53 -0.75 4.58 4.44 1idhA4 CYS 48 HB2 0.03 -0.09 0.05 -0.04 2.97 2.93 1idhA4 CYS 48 HB3 0.02 0.09 0.09 -0.04 2.97 3.13 1idhA4 PRO 49 HA 0.01 0.11 0.37 -0.51 4.44 4.42 1idhA4 PRO 49 HB2 0.00 0.08 0.19 -0.04 2.28 2.51 1idhA4 PRO 49 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1idhA4 PRO 49 HG2 -0.01 0.07 -0.03 -0.04 2.03 2.02 1idhA4 PRO 49 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 1idhA4 PRO 49 HD2 -0.00 -0.08 -0.04 -0.04 3.68 3.51 1idhA4 PRO 49 HD3 0.00 0.09 0.09 -0.04 3.65 3.80 1idhA4 SER 50 H 0.05 0.84 -0.08 -0.55 8.46 8.73 1idhA4 SER 50 HA 0.02 0.18 0.73 -0.75 4.49 4.66 1idhA4 SER 50 HB2 0.08 0.16 -0.13 -0.04 3.95 4.02 1idhA4 SER 50 HB3 0.17 -0.04 0.16 -0.04 3.93 4.19 1idhA4 LYS 51 H 0.04 0.07 0.10 -0.55 8.42 8.08 1idhA4 LYS 51 HA -0.04 -0.03 0.39 -0.75 4.32 3.88 1idhA4 LYS 51 HB2 -0.03 0.03 0.11 -0.04 1.87 1.94 1idhA4 LYS 51 HB3 -0.04 0.04 0.12 -0.04 1.79 1.87 1idhA4 LYS 51 HG2 0.00 -0.10 -0.30 -0.04 1.46 1.02 1idhA4 LYS 51 HG3 -0.01 0.34 -0.20 -0.04 1.46 1.56 1idhA4 LYS 51 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1idhA4 LYS 51 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1idhA4 LYS 51 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1idhA4 LYS 51 HE3 -0.00 0.03 -0.07 -0.04 2.99 2.91 1idhA4 LYS 52 H -0.04 -0.02 0.00 -0.55 8.42 7.80 1idhA4 LYS 52 HA -0.04 0.25 0.91 -0.75 4.32 4.69 1idhA4 LYS 52 HB2 -0.06 -0.03 0.06 -0.04 1.87 1.79 1idhA4 LYS 52 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.73 1idhA4 LYS 52 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.33 1idhA4 LYS 52 HG3 -0.02 0.13 -0.46 -0.04 1.46 1.07 1idhA4 LYS 52 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 1idhA4 LYS 52 HD3 -0.02 -0.08 -0.00 -0.04 1.68 1.54 1idhA4 LYS 52 HE2 -0.05 0.00 0.01 -0.04 2.99 2.91 1idhA4 LYS 52 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1idhA4 PRO 53 HA -0.45 0.18 0.61 -0.51 4.44 4.27 1idhA4 PRO 53 HB2 -0.31 0.04 -0.09 -0.04 2.28 1.88 1idhA4 PRO 53 HB3 -0.32 0.07 0.05 -0.04 2.02 1.77 1idhA4 PRO 53 HG2 -0.11 0.02 -0.00 -0.04 2.03 1.90 1idhA4 PRO 53 HG3 -0.11 0.08 0.03 -0.04 2.03 1.99 1idhA4 PRO 53 HD2 -0.10 0.02 0.18 -0.04 3.68 3.74 1idhA4 PRO 53 HD3 -0.07 0.09 0.22 -0.04 3.65 3.84 1idhA4 TYR 54 H -1.59 0.13 0.08 -0.55 8.29 6.36 1idhA4 TYR 54 HA 0.01 0.15 0.46 -0.75 4.56 4.42 1idhA4 TYR 54 HB2 0.05 0.01 0.24 -0.04 3.06 3.32 1idhA4 TYR 54 HB3 0.02 0.04 0.11 -0.04 2.98 3.11 1idhA4 TYR 54 HD2 0.04 0.04 0.06 -0.04 7.15 7.24 1idhA4 TYR 54 HE2 0.03 0.02 0.03 -0.04 6.85 6.88 1idhA4 GLU 55 H -0.03 0.57 0.13 -0.55 8.60 8.72 1idhA4 GLU 55 HA 0.01 0.20 0.77 -0.75 4.29 4.51 1idhA4 GLU 55 HB2 -0.16 -0.11 0.17 -0.04 2.09 1.95 1idhA4 GLU 55 HB3 -0.24 -0.03 0.13 -0.04 1.99 1.81 1idhA4 GLU 55 HG2 -0.08 0.02 -0.24 -0.04 2.34 2.00 1idhA4 GLU 55 HG3 -0.10 0.24 -0.22 -0.04 2.34 2.21 1idhA4 GLU 56 H -0.31 0.04 0.13 -0.55 8.60 7.91 1idhA4 GLU 56 HA -0.12 0.28 0.72 -0.75 4.29 4.42 1idhA4 GLU 56 HB2 -0.13 0.14 0.05 -0.04 2.09 2.11 1idhA4 GLU 56 HB3 -0.20 0.07 -0.30 -0.04 1.99 1.52 1idhA4 GLU 56 HG2 -0.34 -0.07 -0.20 -0.04 2.34 1.69 1idhA4 GLU 56 HG3 -0.36 -0.09 -0.47 -0.04 2.34 1.37 1idhA4 VAL 57 H -0.24 -0.02 0.11 -0.55 8.24 7.54 1idhA4 VAL 57 HA -0.42 0.38 0.68 -0.75 4.13 4.01 1idhA4 VAL 57 HB -1.22 -0.02 -0.07 -0.04 2.12 0.77 1idhA4 VAL 57 HG13 -0.22 -0.02 -0.10 -0.04 0.97 0.58 1idhA4 VAL 57 HG23 -0.17 -0.01 0.04 -0.04 0.95 0.77 1idhA4 THR 58 H -0.53 0.13 0.18 -0.55 8.28 7.51 1idhA4 THR 58 HA -0.22 0.06 0.66 -0.75 4.39 4.14 1idhA4 THR 58 HB -0.13 0.05 0.01 -0.04 4.32 4.20 1idhA4 THR 58 HG23 -0.05 -0.00 -0.02 -0.04 1.22 1.10 1idhA4 CYS 59 H 0.02 0.20 0.14 -0.55 8.50 8.31 1idhA4 CYS 59 HA 0.24 -0.12 0.27 -0.75 4.58 4.21 1idhA4 CYS 59 HB2 0.06 0.03 -0.06 -0.04 2.97 2.96 1idhA4 CYS 59 HB3 0.13 -0.06 0.09 -0.04 2.97 3.09 1idhA4 CYS 60 H 0.07 -0.19 -0.28 -0.55 8.50 7.55 1idhA4 CYS 60 HA -0.00 0.35 0.89 -0.75 4.58 5.06 1idhA4 CYS 60 HB2 0.01 0.11 -0.32 -0.04 2.97 2.73 1idhA4 CYS 60 HB3 -0.01 -0.13 0.13 -0.04 2.97 2.92 1idhA4 SER 61 H -0.00 0.11 0.17 -0.55 8.46 8.19 1idhA4 SER 61 HA -0.00 -0.08 0.44 -0.75 4.49 4.09 1idhA4 SER 61 HB2 0.01 -0.22 0.17 -0.04 3.95 3.87 1idhA4 SER 61 HB3 0.01 0.22 -0.13 -0.04 3.93 3.99 1idhA4 THR 62 H 0.00 0.42 0.42 -0.55 8.28 8.58 1idhA4 THR 62 HA 0.01 -0.09 0.40 -0.75 4.39 3.95 1idhA4 THR 62 HB 0.01 -0.03 0.17 -0.04 4.32 4.42 1idhA4 THR 62 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 1idhA4 ASP 63 H 0.02 -0.01 0.20 -0.55 8.40 8.06 1idhA4 ASP 63 HA 0.03 -0.01 0.42 -0.75 4.63 4.31 1idhA4 ASP 63 HB2 0.01 -0.05 -0.42 -0.04 2.71 2.21 1idhA4 ASP 63 HB3 0.01 0.13 -0.06 -0.04 2.70 2.74 1idhA4 LYS 64 H 0.04 0.06 0.15 -0.55 8.42 8.12 1idhA4 LYS 64 HA -0.24 0.15 0.68 -0.75 4.32 4.16 1idhA4 LYS 64 HB2 0.09 0.03 0.27 -0.04 1.87 2.22 1idhA4 LYS 64 HB3 0.02 0.03 0.15 -0.04 1.79 1.94 1idhA4 LYS 64 HG2 0.38 0.01 0.04 -0.04 1.46 1.85 1idhA4 LYS 64 HG3 0.15 -0.09 0.15 -0.04 1.46 1.63 1idhA4 LYS 64 HD2 0.09 -0.03 0.07 -0.04 1.69 1.78 1idhA4 LYS 64 HD3 0.10 0.03 0.10 -0.04 1.68 1.86 1idhA4 LYS 64 HE2 0.20 0.02 0.02 -0.04 2.99 3.19 1idhA4 LYS 64 HE3 0.09 -0.02 0.02 -0.04 2.99 3.03 1idhA4 CYS 65 H -0.13 0.36 0.43 -0.55 8.50 8.61 1idhA4 CYS 65 HA -0.01 0.18 0.65 -0.75 4.58 4.65 1idhA4 CYS 65 HB2 -0.04 0.23 -0.04 -0.04 2.97 3.08 1idhA4 CYS 65 HB3 -0.05 -0.13 0.12 -0.04 2.97 2.87 1idhA4 ASN 66 H -0.26 0.02 -0.32 -0.55 8.53 7.43 1idhA4 ASN 66 HA -0.16 -0.01 0.39 -0.75 4.76 4.22 1idhA4 ASN 66 HB2 -0.22 -0.11 0.02 -0.04 2.88 2.52 1idhA4 ASN 66 HB3 -0.21 0.33 0.23 -0.04 2.79 3.09 1idhA4 ASN 66 HD21 -0.07 -0.02 -0.09 -0.04 7.03 6.81 1idhA4 ASN 66 HD22 -0.84 0.09 -0.34 -0.04 7.74 6.61 1idhA4 PRO 67 HA -0.08 -0.00 0.35 -0.51 4.44 4.19 1idhA4 PRO 67 HB2 -0.08 -0.26 0.14 -0.04 2.28 2.04 1idhA4 PRO 67 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 1idhA4 PRO 67 HG2 -0.05 -0.02 0.16 -0.04 2.03 2.08 1idhA4 PRO 67 HG3 -0.05 0.38 0.20 -0.04 2.03 2.52 1idhA4 PRO 67 HD2 -0.12 -0.22 0.18 -0.04 3.68 3.48 1idhA4 PRO 67 HD3 -0.09 0.14 0.22 -0.04 3.65 3.88 1idhA4 HIS 68 H 0.01 0.12 0.09 -0.55 8.41 8.09 1idhA4 HIS 68 HA 0.00 0.19 0.89 -0.75 4.63 4.96 1idhA4 HIS 68 HB2 -0.01 -0.02 0.11 -0.04 3.26 3.30 1idhA4 HIS 68 HB3 -0.00 0.04 0.07 -0.04 3.20 3.27 1idhA4 HIS 68 HD2 -0.02 0.02 -0.06 -0.04 6.97 6.86 1idhA4 HIS 68 HE1 0.02 -0.03 -0.07 -0.04 7.75 7.63 1idhA4 PRO 69 HA 0.05 0.05 0.26 -0.51 4.44 4.29 1idhA4 PRO 69 HB2 0.05 0.03 -0.06 -0.04 2.28 2.26 1idhA4 PRO 69 HB3 0.04 -0.03 0.06 -0.04 2.02 2.05 1idhA4 PRO 69 HG2 0.05 0.10 0.04 -0.04 2.03 2.19 1idhA4 PRO 69 HG3 0.04 0.01 -0.00 -0.04 2.03 2.03 1idhA4 PRO 69 HD2 0.13 0.22 0.18 -0.04 3.68 4.17 1idhA4 PRO 69 HD3 0.05 0.08 -0.07 -0.04 3.65 3.67 1idhA4 LYS 70 H 0.04 -0.02 0.12 -0.55 8.42 8.01 1idhA4 LYS 70 HA 0.03 0.30 0.92 -0.75 4.32 4.81 1idhA4 LYS 70 HB2 0.03 -0.06 -0.09 -0.04 1.87 1.71 1idhA4 LYS 70 HB3 0.03 0.10 0.00 -0.04 1.79 1.89 1idhA4 LYS 70 HG2 0.05 0.04 -0.04 -0.04 1.46 1.47 1idhA4 LYS 70 HG3 0.04 0.03 -0.46 -0.04 1.46 1.04 1idhA4 LYS 70 HD2 0.05 0.14 -0.03 -0.04 1.69 1.80 1idhA4 LYS 70 HD3 0.07 0.01 -0.04 -0.04 1.68 1.68 1idhA4 LYS 70 HE2 0.05 -0.35 0.04 -0.04 2.99 2.70 1idhA4 LYS 70 HE3 0.04 0.06 -0.05 -0.04 2.99 2.99 1idhA4 GLN 71 H 0.03 -0.11 0.14 -0.55 8.47 7.98 1idhA4 GLN 71 HA 0.02 0.06 0.35 -0.75 4.36 4.04 1idhA4 GLN 71 HB2 0.02 0.02 0.05 -0.04 2.15 2.19 1idhA4 GLN 71 HB3 0.03 0.14 0.21 -0.04 2.02 2.35 1idhA4 GLN 71 HG2 0.03 -0.21 0.05 -0.04 2.40 2.22 1idhA4 GLN 71 HG3 0.02 0.22 -0.29 -0.04 2.39 2.30 1idhA4 GLN 71 HE21 0.02 0.04 -0.03 -0.04 6.97 6.96 1idhA4 GLN 71 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60 1idhA4 ARG 72 H 0.02 -0.14 -0.81 -0.55 8.46 6.99 1idhA4 ARG 72 HA 0.02 -0.05 0.20 -0.75 4.34 3.76 1idhA4 ARG 72 HB2 0.01 0.10 -0.17 -0.04 1.90 1.79 1idhA4 ARG 72 HB3 0.01 -0.05 0.03 -0.04 1.80 1.74 1idhA4 ARG 72 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.55 1idhA4 ARG 72 HG3 0.01 -0.00 -0.13 -0.04 1.67 1.51 1idhA4 ARG 72 HD2 -0.00 -0.06 -0.01 -0.04 3.22 3.10 1idhA4 ARG 72 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1idhA4 PRO 73 HA 0.01 0.00 0.38 -0.51 4.44 4.33 1idhA4 PRO 73 HB2 0.01 -0.06 0.10 -0.04 2.28 2.28 1idhA4 PRO 73 HB3 0.01 -0.04 0.15 -0.04 2.02 2.09 1idhA4 PRO 73 HG2 0.01 0.07 0.05 -0.04 2.03 2.12 1idhA4 PRO 73 HG3 0.01 -0.05 0.07 -0.04 2.03 2.02 1idhA4 PRO 73 HD2 0.01 0.20 -0.14 -0.04 3.68 3.71 1idhA4 PRO 73 HD3 0.01 -0.01 0.12 -0.04 3.65 3.73 1idhA4 GLY 74 H 0.01 0.03 0.07 -0.55 8.43 8.00 1idhA4 GLY 74 HA2 0.01 -0.02 0.20 -0.51 4.01 3.69 1idhA4 GLY 74 HA3 0.01 0.10 0.20 -0.51 4.01 3.81