============================================================================= 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 -7.877 6.479 -3.851 -99.200 -91.000 TYR 24 0.840 4.910 7.072 2.253 -99.200 -91.000 TRP 28 1.040 4.495 -9.480 2.143 -99.200 -91.000 TRP6 28 1.020 5.422 -8.095 3.814 -99.200 -91.000 PHE 32 1.000 12.670 -13.981 -3.252 -99.200 -91.000 TYR 54 0.840 14.348 -6.316 3.247 -99.200 -91.000 HIS 68 0.900 -4.314 -2.735 -7.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1idhA16 ILE 1 HA 0.01 -0.26 0.15 -0.75 4.18 3.32 1idhA16 ILE 1 HB -0.00 0.04 0.05 -0.04 1.89 1.94 1idhA16 ILE 1 HG12 0.01 0.05 -0.02 -0.04 1.49 1.49 1idhA16 ILE 1 HG13 0.01 0.02 -0.04 -0.04 1.21 1.16 1idhA16 ILE 1 HG23 0.01 -0.06 -0.05 -0.04 0.93 0.78 1idhA16 ILE 1 HD13 0.01 -0.03 -0.21 -0.04 0.88 0.61 1idhA16 VAL 2 H -0.01 -0.00 0.20 -0.55 8.24 7.88 1idhA16 VAL 2 HA -0.03 0.15 0.38 -0.75 4.13 3.87 1idhA16 VAL 2 HB -0.07 0.27 -0.35 -0.04 2.12 1.93 1idhA16 VAL 2 HG13 -0.24 -0.03 -0.26 -0.04 0.97 0.40 1idhA16 VAL 2 HG23 -0.07 -0.03 -0.07 -0.04 0.95 0.73 1idhA16 CYS 3 H -0.06 0.23 -0.02 -0.55 8.50 8.10 1idhA16 CYS 3 HA 0.01 0.10 1.03 -0.75 4.58 4.97 1idhA16 CYS 3 HB2 -0.01 0.04 0.08 -0.04 2.97 3.04 1idhA16 CYS 3 HB3 -0.01 0.06 0.22 -0.04 2.97 3.20 1idhA16 HIS 4 H 0.05 0.16 0.00 -0.55 8.41 8.08 1idhA16 HIS 4 HA -0.00 0.08 0.28 -0.75 4.63 4.23 1idhA16 HIS 4 HB2 -0.01 -0.07 0.07 -0.04 3.26 3.21 1idhA16 HIS 4 HB3 -0.00 0.09 -0.03 -0.04 3.20 3.22 1idhA16 HIS 4 HD2 0.00 -0.19 0.01 -0.04 6.97 6.75 1idhA16 HIS 4 HE1 -0.00 0.04 0.00 -0.04 7.75 7.75 1idhA16 THR 5 H 0.07 0.17 0.04 -0.55 8.28 8.01 1idhA16 THR 5 HA 0.01 0.10 0.53 -0.75 4.39 4.28 1idhA16 THR 5 HB 0.01 0.03 0.09 -0.04 4.32 4.41 1idhA16 THR 5 HG23 0.00 -0.06 -0.00 -0.04 1.22 1.13 1idhA16 THR 6 H 0.02 0.46 0.24 -0.55 8.28 8.44 1idhA16 THR 6 HA -0.01 0.03 0.22 -0.75 4.39 3.87 1idhA16 THR 6 HB -0.01 -0.06 0.10 -0.04 4.32 4.31 1idhA16 THR 6 HG23 -0.01 -0.04 -0.21 -0.04 1.22 0.92 1idhA16 ALA 7 H 0.06 -0.09 -1.18 -0.55 8.40 6.64 1idhA16 ALA 7 HA -0.00 -0.02 0.17 -0.75 4.34 3.73 1idhA16 ALA 7 HB3 -0.02 0.01 -0.15 -0.04 1.41 1.20 1idhA16 THR 8 H -0.01 0.61 -0.27 -0.55 8.28 8.06 1idhA16 THR 8 HA -0.01 -0.12 0.30 -0.75 4.39 3.81 1idhA16 THR 8 HB -0.01 -0.05 -0.04 -0.04 4.32 4.18 1idhA16 THR 8 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.18 1idhA16 SER 9 H -0.00 -0.03 0.11 -0.55 8.46 7.99 1idhA16 SER 9 HA 0.00 -0.02 0.38 -0.75 4.49 4.10 1idhA16 SER 9 HB2 0.01 -0.04 0.12 -0.04 3.95 3.99 1idhA16 SER 9 HB3 0.00 -0.04 0.12 -0.04 3.93 3.97 1idhA16 PRO 10 HA 0.01 0.08 0.40 -0.51 4.44 4.41 1idhA16 PRO 10 HB2 0.01 0.14 0.02 -0.04 2.28 2.41 1idhA16 PRO 10 HB3 0.00 -0.01 0.13 -0.04 2.02 2.11 1idhA16 PRO 10 HG2 0.01 -0.01 0.12 -0.04 2.03 2.12 1idhA16 PRO 10 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 1idhA16 PRO 10 HD2 0.00 0.06 0.25 -0.04 3.68 3.95 1idhA16 PRO 10 HD3 0.00 0.10 0.19 -0.04 3.65 3.90 1idhA16 ILE 11 H 0.02 -0.03 -0.20 -0.55 8.25 7.49 1idhA16 ILE 11 HA 0.02 -0.04 0.24 -0.75 4.18 3.64 1idhA16 ILE 11 HB 0.04 -0.23 0.08 -0.04 1.89 1.74 1idhA16 ILE 11 HG12 0.13 0.27 -0.08 -0.04 1.49 1.77 1idhA16 ILE 11 HG13 0.15 -0.38 -0.06 -0.04 1.21 0.88 1idhA16 ILE 11 HG23 0.03 -0.02 -0.25 -0.04 0.93 0.64 1idhA16 ILE 11 HD13 0.10 0.01 -0.26 -0.04 0.88 0.69 1idhA16 SER 12 H 0.03 0.06 -0.05 -0.55 8.46 7.94 1idhA16 SER 12 HA 0.02 0.13 0.38 -0.75 4.49 4.26 1idhA16 SER 12 HB2 0.00 -0.02 -0.00 -0.04 3.95 3.88 1idhA16 SER 12 HB3 0.01 0.21 0.28 -0.04 3.93 4.39 1idhA16 ALA 13 H -0.00 0.14 0.04 -0.55 8.40 8.03 1idhA16 ALA 13 HA -0.02 0.13 0.47 -0.75 4.34 4.17 1idhA16 ALA 13 HB3 -0.01 0.01 0.15 -0.04 1.41 1.52 1idhA16 VAL 14 H -0.05 0.54 0.45 -0.55 8.24 8.62 1idhA16 VAL 14 HA -0.03 0.16 0.85 -0.75 4.13 4.36 1idhA16 VAL 14 HB -0.05 0.10 -0.10 -0.04 2.12 2.03 1idhA16 VAL 14 HG13 -0.03 0.06 -0.31 -0.04 0.97 0.65 1idhA16 VAL 14 HG23 -0.29 -0.05 -0.41 -0.04 0.95 0.17 1idhA16 THR 15 H -0.03 0.22 0.01 -0.55 8.28 7.93 1idhA16 THR 15 HA -0.04 -0.31 0.43 -0.75 4.39 3.72 1idhA16 THR 15 HB -0.04 0.16 0.49 -0.04 4.32 4.89 1idhA16 THR 15 HG23 -0.02 -0.02 -0.29 -0.04 1.22 0.85 1idhA16 CYS 16 H -0.02 -0.07 0.18 -0.55 8.50 8.04 1idhA16 CYS 16 HA -0.00 0.07 0.41 -0.75 4.58 4.30 1idhA16 CYS 16 HB2 0.00 0.04 0.15 -0.04 2.97 3.12 1idhA16 CYS 16 HB3 -0.00 -0.10 0.14 -0.04 2.97 2.96 1idhA16 PRO 17 HA 0.01 -0.01 0.38 -0.51 4.44 4.31 1idhA16 PRO 17 HB2 0.02 0.07 0.13 -0.04 2.28 2.46 1idhA16 PRO 17 HB3 0.01 -0.01 0.09 -0.04 2.02 2.08 1idhA16 PRO 17 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1idhA16 PRO 17 HG3 0.01 0.01 0.12 -0.04 2.03 2.13 1idhA16 PRO 17 HD2 0.02 0.03 0.20 -0.04 3.68 3.89 1idhA16 PRO 17 HD3 0.01 0.09 0.19 -0.04 3.65 3.90 1idhA16 PRO 18 HA 0.00 0.06 0.35 -0.51 4.44 4.34 1idhA16 PRO 18 HB2 0.00 -0.03 -0.01 -0.04 2.28 2.20 1idhA16 PRO 18 HB3 0.00 -0.04 0.16 -0.04 2.02 2.10 1idhA16 PRO 18 HG2 0.00 -0.03 0.07 -0.04 2.03 2.04 1idhA16 PRO 18 HG3 -0.00 0.07 0.10 -0.04 2.03 2.16 1idhA16 PRO 18 HD2 0.00 0.01 0.17 -0.04 3.68 3.82 1idhA16 PRO 18 HD3 0.00 0.19 0.09 -0.04 3.65 3.90 1idhA16 GLY 19 H 0.00 0.01 0.15 -0.55 8.43 8.05 1idhA16 GLY 19 HA2 0.01 -0.05 0.34 -0.51 4.01 3.80 1idhA16 GLY 19 HA3 0.01 0.02 0.46 -0.51 4.01 3.99 1idhA16 GLU 20 H 0.01 0.02 0.12 -0.55 8.60 8.21 1idhA16 GLU 20 HA 0.02 -0.01 0.28 -0.75 4.29 3.83 1idhA16 GLU 20 HB2 0.02 0.06 0.06 -0.04 2.09 2.19 1idhA16 GLU 20 HB3 0.02 -0.13 0.18 -0.04 1.99 2.02 1idhA16 GLU 20 HG2 0.01 0.03 0.05 -0.04 2.34 2.40 1idhA16 GLU 20 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1idhA16 ASN 21 H 0.03 0.03 0.08 -0.55 8.53 8.12 1idhA16 ASN 21 HA 0.06 0.11 -0.12 -0.75 4.76 4.06 1idhA16 ASN 21 HB2 0.04 -0.24 -0.20 -0.04 2.88 2.45 1idhA16 ASN 21 HB3 0.03 0.18 -0.64 -0.04 2.79 2.32 1idhA16 ASN 21 HD21 0.03 0.56 0.11 -0.04 7.03 7.68 1idhA16 ASN 21 HD22 0.03 -0.12 -0.01 -0.04 7.74 7.61 1idhA16 LEU 22 H 0.08 0.07 0.21 -0.55 8.37 8.19 1idhA16 LEU 22 HA 0.04 0.46 0.88 -0.75 4.35 4.98 1idhA16 LEU 22 HB2 0.05 -0.16 0.14 -0.04 1.64 1.63 1idhA16 LEU 22 HB3 0.05 0.02 -0.00 -0.04 1.64 1.67 1idhA16 LEU 22 HG 0.03 -0.14 0.04 -0.04 1.64 1.54 1idhA16 LEU 22 HD13 0.02 0.01 0.06 -0.04 0.93 0.98 1idhA16 LEU 22 HD23 0.02 0.09 -0.30 -0.04 0.89 0.66 1idhA16 CYS 23 H 0.03 0.24 0.16 -0.55 8.50 8.38 1idhA16 CYS 23 HA -0.11 -0.07 0.44 -0.75 4.58 4.09 1idhA16 CYS 23 HB2 0.03 -0.08 0.31 -0.04 2.97 3.19 1idhA16 CYS 23 HB3 -0.02 0.14 0.25 -0.04 2.97 3.30 1idhA16 TYR 24 H -0.06 -0.09 0.60 -0.55 8.29 8.19 1idhA16 TYR 24 HA 0.03 0.00 0.53 -0.75 4.56 4.36 1idhA16 TYR 24 HB2 0.02 -0.06 0.26 -0.04 3.06 3.24 1idhA16 TYR 24 HB3 0.02 -0.03 0.31 -0.04 2.98 3.25 1idhA16 TYR 24 HD2 0.02 0.05 0.14 -0.04 7.15 7.32 1idhA16 TYR 24 HE2 0.02 0.20 -0.49 -0.04 6.85 6.54 1idhA16 ARG 25 H 0.02 0.68 0.37 -0.55 8.46 8.98 1idhA16 ARG 25 HA -0.05 -0.10 0.14 -0.75 4.34 3.58 1idhA16 ARG 25 HB2 0.00 0.04 -0.00 -0.04 1.90 1.89 1idhA16 ARG 25 HB3 0.01 0.03 0.09 -0.04 1.80 1.89 1idhA16 ARG 25 HG2 0.04 0.00 -0.31 -0.04 1.67 1.36 1idhA16 ARG 25 HG3 0.03 0.08 -0.14 -0.04 1.67 1.59 1idhA16 ARG 25 HD2 0.04 0.04 0.05 -0.04 3.22 3.31 1idhA16 ARG 25 HD3 0.07 -0.28 -0.02 -0.04 3.22 2.95 1idhA16 LYS 26 H 0.01 0.07 0.09 -0.55 8.42 8.04 1idhA16 LYS 26 HA 0.08 0.17 0.71 -0.75 4.32 4.53 1idhA16 LYS 26 HB2 0.11 0.02 -0.10 -0.04 1.87 1.86 1idhA16 LYS 26 HB3 0.08 0.02 -0.11 -0.04 1.79 1.73 1idhA16 LYS 26 HG2 0.12 -0.10 0.14 -0.04 1.46 1.58 1idhA16 LYS 26 HG3 0.14 -0.04 0.03 -0.04 1.46 1.55 1idhA16 LYS 26 HD2 0.17 0.04 -0.20 -0.04 1.69 1.66 1idhA16 LYS 26 HD3 0.22 0.31 0.04 -0.04 1.68 2.20 1idhA16 LYS 26 HE2 0.25 0.03 -0.10 -0.04 2.99 3.14 1idhA16 LYS 26 HE3 0.20 -0.05 -0.03 -0.04 2.99 3.08 1idhA16 MET 27 H 0.13 0.17 0.10 -0.55 8.47 8.32 1idhA16 MET 27 HA 0.11 0.43 0.58 -0.75 4.52 4.89 1idhA16 MET 27 HB2 0.05 -0.01 -0.40 -0.04 2.15 1.75 1idhA16 MET 27 HB3 0.09 0.12 0.01 -0.04 2.03 2.22 1idhA16 MET 27 HG2 0.08 -0.28 0.16 -0.04 2.63 2.55 1idhA16 MET 27 HG3 0.02 0.25 0.23 -0.04 2.56 3.02 1idhA16 MET 27 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1idhA16 TRP 28 H 0.27 0.01 0.13 -0.55 7.97 7.83 1idhA16 TRP 28 HA 0.01 0.22 0.72 -0.75 4.62 4.82 1idhA16 TRP 28 HB2 -0.00 0.11 0.02 -0.04 3.23 3.31 1idhA16 TRP 28 HB3 0.01 -0.10 0.20 -0.04 3.23 3.29 1idhA16 TRP 28 HD1 0.01 -0.03 0.03 -0.04 7.22 7.19 1idhA16 TRP 28 HE1 -0.01 0.00 0.01 -0.04 10.20 10.16 1idhA16 TRP 28 HE3 0.01 0.06 -0.15 -0.04 7.59 7.47 1idhA16 TRP 28 HZ2 -0.04 0.00 -0.01 -0.04 7.44 7.36 1idhA16 TRP 28 HZ3 0.00 -0.02 -0.05 -0.04 7.13 7.02 1idhA16 TRP 28 HH2 -0.03 -0.01 -0.02 -0.04 7.19 7.09 1idhA16 CYS 29 H -0.56 0.16 0.06 -0.55 8.50 7.61 1idhA16 CYS 29 HA -0.12 -0.02 0.27 -0.75 4.58 3.96 1idhA16 CYS 29 HB2 0.07 0.08 -0.42 -0.04 2.97 2.65 1idhA16 CYS 29 HB3 0.03 0.02 -0.02 -0.04 2.97 2.96 1idhA16 ASP 30 H -0.02 0.68 0.11 -0.55 8.40 8.63 1idhA16 ASP 30 HA 0.00 0.13 0.31 -0.75 4.63 4.32 1idhA16 ASP 30 HB2 -0.13 0.08 0.12 -0.04 2.71 2.73 1idhA16 ASP 30 HB3 0.01 0.08 -0.09 -0.04 2.70 2.66 1idhA16 ALA 31 H 0.03 0.10 0.05 -0.55 8.40 8.03 1idhA16 ALA 31 HA 0.05 0.01 0.29 -0.75 4.34 3.93 1idhA16 ALA 31 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1idhA16 PHE 32 H 0.10 0.02 -0.43 -0.55 8.34 7.48 1idhA16 PHE 32 HA -0.03 0.14 0.55 -0.75 4.62 4.53 1idhA16 PHE 32 HB2 -0.07 0.32 -0.36 -0.04 3.15 3.00 1idhA16 PHE 32 HB3 -0.09 -0.10 -0.08 -0.04 3.06 2.76 1idhA16 PHE 32 HD2 -0.05 0.13 0.13 -0.04 7.28 7.44 1idhA16 PHE 32 HE2 -0.03 -0.02 0.04 -0.04 7.38 7.34 1idhA16 PHE 32 HZ -0.02 -0.02 0.03 -0.04 7.32 7.26 1idhA16 CYS 33 H -0.62 0.11 0.08 -0.55 8.50 7.52 1idhA16 CYS 33 HA -0.19 0.05 0.31 -0.75 4.58 4.00 1idhA16 CYS 33 HB2 0.01 -0.29 0.08 -0.04 2.97 2.72 1idhA16 CYS 33 HB3 0.02 0.05 0.09 -0.04 2.97 3.09 1idhA16 SER 34 H -0.03 0.01 0.16 -0.55 8.46 8.05 1idhA16 SER 34 HA -0.05 0.23 0.67 -0.75 4.49 4.59 1idhA16 SER 34 HB2 -0.04 0.01 0.07 -0.04 3.95 3.95 1idhA16 SER 34 HB3 -0.01 -0.09 0.10 -0.04 3.93 3.89 1idhA16 SER 35 H 0.01 -0.14 -0.03 -0.55 8.46 7.76 1idhA16 SER 35 HA 0.02 0.16 0.29 -0.75 4.49 4.21 1idhA16 SER 35 HB2 0.02 0.00 -0.17 -0.04 3.95 3.76 1idhA16 SER 35 HB3 0.01 0.21 0.15 -0.04 3.93 4.27 1idhA16 ARG 36 H 0.04 0.10 0.05 -0.55 8.46 8.10 1idhA16 ARG 36 HA 0.07 0.08 0.33 -0.75 4.34 4.06 1idhA16 ARG 36 HB2 0.09 -0.10 -0.12 -0.04 1.90 1.73 1idhA16 ARG 36 HB3 0.20 -0.01 0.08 -0.04 1.80 2.03 1idhA16 ARG 36 HG2 0.16 0.04 0.00 -0.04 1.67 1.83 1idhA16 ARG 36 HG3 0.10 0.06 0.01 -0.04 1.67 1.80 1idhA16 ARG 36 HD2 0.05 0.02 0.08 -0.04 3.22 3.33 1idhA16 ARG 36 HD3 0.05 -0.13 0.06 -0.04 3.22 3.16 1idhA16 GLY 37 H 0.18 0.06 0.10 -0.55 8.43 8.22 1idhA16 GLY 37 HA2 0.23 -0.10 0.34 -0.51 4.01 3.97 1idhA16 GLY 37 HA3 0.09 0.07 0.50 -0.51 4.01 4.15 1idhA16 LYS 38 H 0.03 0.01 0.40 -0.55 8.42 8.31 1idhA16 LYS 38 HA -0.02 -0.08 0.38 -0.75 4.32 3.84 1idhA16 LYS 38 HB2 -0.01 0.10 -0.29 -0.04 1.87 1.64 1idhA16 LYS 38 HB3 -0.05 0.04 0.20 -0.04 1.79 1.95 1idhA16 LYS 38 HG2 0.02 0.06 0.08 -0.04 1.46 1.58 1idhA16 LYS 38 HG3 -0.00 0.12 0.01 -0.04 1.46 1.55 1idhA16 LYS 38 HD2 -0.01 0.01 0.09 -0.04 1.69 1.74 1idhA16 LYS 38 HD3 0.01 -0.25 -0.03 -0.04 1.68 1.36 1idhA16 LYS 38 HE2 -0.00 0.12 -0.08 -0.04 2.99 2.99 1idhA16 LYS 38 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.87 1idhA16 VAL 39 H 0.01 0.05 -0.33 -0.55 8.24 7.42 1idhA16 VAL 39 HA -0.14 0.18 0.79 -0.75 4.13 4.20 1idhA16 VAL 39 HB 0.18 -0.25 -0.12 -0.04 2.12 1.89 1idhA16 VAL 39 HG13 0.08 0.02 -0.34 -0.04 0.97 0.69 1idhA16 VAL 39 HG23 -0.66 0.07 -0.14 -0.04 0.95 0.18 1idhA16 VAL 40 H -0.06 0.19 0.03 -0.55 8.24 7.84 1idhA16 VAL 40 HA -0.02 0.24 0.87 -0.75 4.13 4.47 1idhA16 VAL 40 HB -0.03 -0.06 -0.16 -0.04 2.12 1.82 1idhA16 VAL 40 HG13 -0.04 0.02 -0.05 -0.04 0.97 0.87 1idhA16 VAL 40 HG23 -0.02 0.07 -0.03 -0.04 0.95 0.92 1idhA16 GLU 41 H -0.03 0.15 -0.01 -0.55 8.60 8.17 1idhA16 GLU 41 HA -0.03 0.17 0.45 -0.75 4.29 4.12 1idhA16 GLU 41 HB2 -0.05 -0.10 0.14 -0.04 2.09 2.03 1idhA16 GLU 41 HB3 -0.02 0.22 -0.08 -0.04 1.99 2.08 1idhA16 GLU 41 HG2 -0.06 -0.09 -0.07 -0.04 2.34 2.07 1idhA16 GLU 41 HG3 0.00 0.07 -0.12 -0.04 2.34 2.24 1idhA16 LEU 42 H -0.12 0.11 -0.01 -0.55 8.37 7.79 1idhA16 LEU 42 HA -0.07 0.09 0.40 -0.75 4.35 4.02 1idhA16 LEU 42 HB2 -0.06 0.01 -0.06 -0.04 1.64 1.49 1idhA16 LEU 42 HB3 -0.03 0.13 0.04 -0.04 1.64 1.73 1idhA16 LEU 42 HG -0.09 -0.16 -0.06 -0.04 1.64 1.29 1idhA16 LEU 42 HD13 -0.08 0.03 -0.11 -0.04 0.93 0.72 1idhA16 LEU 42 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 1idhA16 GLY 43 H -0.28 0.19 0.06 -0.55 8.43 7.86 1idhA16 GLY 43 HA2 -1.56 0.10 0.29 -0.51 4.01 2.33 1idhA16 GLY 43 HA3 -1.40 -0.03 0.69 -0.51 4.01 2.76 1idhA16 CYS 44 H -0.23 -0.32 0.38 -0.55 8.50 7.79 1idhA16 CYS 44 HA 0.09 -0.03 -0.26 -0.75 4.58 3.61 1idhA16 CYS 44 HB2 -0.02 -0.12 -0.27 -0.04 2.97 2.53 1idhA16 CYS 44 HB3 0.01 0.28 0.28 -0.04 2.97 3.50 1idhA16 ALA 45 H 0.28 0.31 0.17 -0.55 8.40 8.61 1idhA16 ALA 45 HA 0.10 0.20 0.52 -0.75 4.34 4.41 1idhA16 ALA 45 HB3 -0.05 0.03 -0.04 -0.04 1.41 1.32 1idhA16 ALA 46 H 0.02 0.30 0.06 -0.55 8.40 8.24 1idhA16 ALA 46 HA 0.01 0.11 1.03 -0.75 4.34 4.74 1idhA16 ALA 46 HB3 0.02 0.01 0.12 -0.04 1.41 1.51 1idhA16 THR 47 H -0.04 0.03 -0.05 -0.55 8.28 7.68 1idhA16 THR 47 HA -0.02 0.15 0.43 -0.75 4.39 4.19 1idhA16 THR 47 HB -0.02 0.19 0.12 -0.04 4.32 4.57 1idhA16 THR 47 HG23 -0.06 -0.05 -0.17 -0.04 1.22 0.90 1idhA16 CYS 48 H -0.11 -0.07 0.07 -0.55 8.50 7.84 1idhA16 CYS 48 HA -0.15 -0.08 0.32 -0.75 4.58 3.92 1idhA16 CYS 48 HB2 -0.04 0.26 0.17 -0.04 2.97 3.32 1idhA16 CYS 48 HB3 -0.05 0.05 0.09 -0.04 2.97 3.02 1idhA16 PRO 49 HA -0.05 0.18 0.33 -0.51 4.44 4.40 1idhA16 PRO 49 HB2 -0.05 0.03 -0.04 -0.04 2.28 2.19 1idhA16 PRO 49 HB3 -0.04 0.05 0.00 -0.04 2.02 1.99 1idhA16 PRO 49 HG2 -0.10 0.02 -0.06 -0.04 2.03 1.85 1idhA16 PRO 49 HG3 -0.07 0.05 -0.02 -0.04 2.03 1.94 1idhA16 PRO 49 HD2 -0.19 -0.00 0.13 -0.04 3.68 3.57 1idhA16 PRO 49 HD3 -0.10 0.00 -0.08 -0.04 3.65 3.43 1idhA16 SER 50 H -0.10 -0.10 -0.51 -0.55 8.46 7.20 1idhA16 SER 50 HA -0.04 -0.05 0.32 -0.75 4.49 3.96 1idhA16 SER 50 HB2 -0.09 -0.09 0.02 -0.04 3.95 3.75 1idhA16 SER 50 HB3 -0.05 0.13 -0.08 -0.04 3.93 3.88 1idhA16 LYS 51 H -0.04 -0.05 0.14 -0.55 8.42 7.91 1idhA16 LYS 51 HA -0.04 0.16 0.37 -0.75 4.32 4.05 1idhA16 LYS 51 HB2 -0.04 -0.04 0.17 -0.04 1.87 1.92 1idhA16 LYS 51 HB3 -0.04 0.23 -0.09 -0.04 1.79 1.85 1idhA16 LYS 51 HG2 -0.04 -0.10 -0.10 -0.04 1.46 1.18 1idhA16 LYS 51 HG3 -0.04 -0.06 -0.03 -0.04 1.46 1.28 1idhA16 LYS 51 HD2 -0.03 -0.00 -0.06 -0.04 1.69 1.56 1idhA16 LYS 51 HD3 -0.03 0.30 -0.04 -0.04 1.68 1.87 1idhA16 LYS 51 HE2 -0.03 -0.06 -0.03 -0.04 2.99 2.83 1idhA16 LYS 51 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.88 1idhA16 LYS 52 H -0.05 -0.05 0.08 -0.55 8.42 7.84 1idhA16 LYS 52 HA -0.13 0.17 0.58 -0.75 4.32 4.18 1idhA16 LYS 52 HB2 -0.10 -0.05 -0.13 -0.04 1.87 1.55 1idhA16 LYS 52 HB3 -0.14 0.03 0.08 -0.04 1.79 1.72 1idhA16 LYS 52 HG2 -0.04 -0.07 0.02 -0.04 1.46 1.33 1idhA16 LYS 52 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1idhA16 LYS 52 HD2 0.04 0.01 0.02 -0.04 1.69 1.71 1idhA16 LYS 52 HD3 0.00 0.05 -0.00 -0.04 1.68 1.69 1idhA16 LYS 52 HE2 0.07 -0.03 0.01 -0.04 2.99 3.00 1idhA16 LYS 52 HE3 0.05 0.04 -0.00 -0.04 2.99 3.04 1idhA16 PRO 53 HA -0.22 0.12 0.33 -0.51 4.44 4.17 1idhA16 PRO 53 HB2 -0.58 0.06 0.07 -0.04 2.28 1.79 1idhA16 PRO 53 HB3 -0.29 0.05 0.11 -0.04 2.02 1.85 1idhA16 PRO 53 HG2 -2.02 -0.12 0.14 -0.04 2.03 -0.01 1idhA16 PRO 53 HG3 -0.48 0.07 0.11 -0.04 2.03 1.69 1idhA16 PRO 53 HD2 -0.39 0.02 0.21 -0.04 3.68 3.47 1idhA16 PRO 53 HD3 -0.26 0.19 0.19 -0.04 3.65 3.73 1idhA16 TYR 54 H -1.66 -0.00 -0.02 -0.55 8.29 6.06 1idhA16 TYR 54 HA -0.08 0.19 0.44 -0.75 4.56 4.35 1idhA16 TYR 54 HB2 -0.16 -0.03 0.10 -0.04 3.06 2.93 1idhA16 TYR 54 HB3 -0.18 0.14 0.09 -0.04 2.98 3.00 1idhA16 TYR 54 HD2 -0.12 -0.02 0.05 -0.04 7.15 7.02 1idhA16 TYR 54 HE2 -0.07 0.01 0.03 -0.04 6.85 6.78 1idhA16 GLU 55 H 0.27 -0.04 -0.01 -0.55 8.60 8.28 1idhA16 GLU 55 HA 0.10 -0.04 0.27 -0.75 4.29 3.87 1idhA16 GLU 55 HB2 0.04 -0.29 0.17 -0.04 2.09 1.97 1idhA16 GLU 55 HB3 0.02 -0.11 -0.05 -0.04 1.99 1.81 1idhA16 GLU 55 HG2 -0.07 0.03 -1.17 -0.04 2.34 1.08 1idhA16 GLU 55 HG3 -0.01 0.31 -0.31 -0.04 2.34 2.29 1idhA16 GLU 56 H 0.06 -0.05 0.18 -0.55 8.60 8.24 1idhA16 GLU 56 HA 0.04 0.18 0.44 -0.75 4.29 4.19 1idhA16 GLU 56 HB2 0.07 0.30 -0.19 -0.04 2.09 2.22 1idhA16 GLU 56 HB3 0.09 -0.30 0.01 -0.04 1.99 1.75 1idhA16 GLU 56 HG2 0.07 -0.11 -0.10 -0.04 2.34 2.16 1idhA16 GLU 56 HG3 0.06 0.03 -0.20 -0.04 2.34 2.18 1idhA16 VAL 57 H 0.09 -0.12 0.20 -0.55 8.24 7.86 1idhA16 VAL 57 HA 0.11 0.41 0.45 -0.75 4.13 4.34 1idhA16 VAL 57 HB 0.22 -0.14 0.08 -0.04 2.12 2.24 1idhA16 VAL 57 HG13 0.25 0.03 -0.04 -0.04 0.97 1.17 1idhA16 VAL 57 HG23 0.05 -0.01 0.01 -0.04 0.95 0.96 1idhA16 THR 58 H 0.10 0.06 0.12 -0.55 8.28 8.02 1idhA16 THR 58 HA 0.03 0.16 0.64 -0.75 4.39 4.46 1idhA16 THR 58 HB 0.03 0.15 -0.08 -0.04 4.32 4.37 1idhA16 THR 58 HG23 0.04 0.02 -0.11 -0.04 1.22 1.13 1idhA16 CYS 59 H 0.12 -0.05 0.08 -0.55 8.50 8.10 1idhA16 CYS 59 HA 0.16 -0.18 0.47 -0.75 4.58 4.28 1idhA16 CYS 59 HB2 0.02 0.25 -0.37 -0.04 2.97 2.82 1idhA16 CYS 59 HB3 0.04 0.02 -0.02 -0.04 2.97 2.97 1idhA16 CYS 60 H 0.14 -0.06 -0.05 -0.55 8.50 7.99 1idhA16 CYS 60 HA 0.06 0.29 0.55 -0.75 4.58 4.72 1idhA16 CYS 60 HB2 0.07 0.25 -0.25 -0.04 2.97 3.00 1idhA16 CYS 60 HB3 0.07 -0.30 -0.23 -0.04 2.97 2.46 1idhA16 SER 61 H 0.07 -0.17 -0.01 -0.55 8.46 7.80 1idhA16 SER 61 HA 0.04 -0.19 0.37 -0.75 4.49 3.96 1idhA16 SER 61 HB2 0.03 0.20 0.14 -0.04 3.95 4.27 1idhA16 SER 61 HB3 0.03 -0.08 0.04 -0.04 3.93 3.88 1idhA16 THR 62 H 0.03 -0.00 -0.04 -0.55 8.28 7.73 1idhA16 THR 62 HA 0.02 -0.07 0.34 -0.75 4.39 3.92 1idhA16 THR 62 HB 0.01 0.06 0.02 -0.04 4.32 4.38 1idhA16 THR 62 HG23 0.02 0.00 -0.09 -0.04 1.22 1.11 1idhA16 ASP 63 H 0.03 -0.25 0.14 -0.55 8.40 7.77 1idhA16 ASP 63 HA 0.03 0.16 0.36 -0.75 4.63 4.42 1idhA16 ASP 63 HB2 0.03 0.37 -0.62 -0.04 2.71 2.45 1idhA16 ASP 63 HB3 0.04 -0.21 -0.13 -0.04 2.70 2.36 1idhA16 LYS 64 H 0.04 -0.18 0.23 -0.55 8.42 7.95 1idhA16 LYS 64 HA 0.09 0.16 0.48 -0.75 4.32 4.29 1idhA16 LYS 64 HB2 0.07 -0.02 0.11 -0.04 1.87 1.98 1idhA16 LYS 64 HB3 0.00 -0.20 0.04 -0.04 1.79 1.58 1idhA16 LYS 64 HG2 0.04 -0.05 -0.62 -0.04 1.46 0.79 1idhA16 LYS 64 HG3 0.11 0.17 -0.04 -0.04 1.46 1.66 1idhA16 LYS 64 HD2 -0.00 -0.06 -0.10 -0.04 1.69 1.48 1idhA16 LYS 64 HD3 0.03 0.06 -0.10 -0.04 1.68 1.62 1idhA16 LYS 64 HE2 0.21 -0.03 -0.01 -0.04 2.99 3.11 1idhA16 LYS 64 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 1idhA16 CYS 65 H 0.07 -0.12 -0.55 -0.55 8.50 7.35 1idhA16 CYS 65 HA 0.05 0.12 0.25 -0.75 4.58 4.26 1idhA16 CYS 65 HB2 0.04 0.03 -0.11 -0.04 2.97 2.89 1idhA16 CYS 65 HB3 0.05 0.07 0.02 -0.04 2.97 3.07 1idhA16 ASN 66 H 0.06 -0.16 -0.22 -0.55 8.53 7.67 1idhA16 ASN 66 HA -0.21 -0.13 0.37 -0.75 4.76 4.04 1idhA16 ASN 66 HB2 -0.22 0.15 -0.08 -0.04 2.88 2.69 1idhA16 ASN 66 HB3 -0.12 0.17 0.53 -0.04 2.79 3.33 1idhA16 ASN 66 HD21 -0.24 -0.01 0.01 -0.04 7.03 6.75 1idhA16 ASN 66 HD22 -0.18 -0.01 0.07 -0.04 7.74 7.58 1idhA16 PRO 67 HA 0.04 0.12 0.32 -0.51 4.44 4.42 1idhA16 PRO 67 HB2 -0.02 0.00 -0.02 -0.04 2.28 2.20 1idhA16 PRO 67 HB3 -0.04 0.09 0.11 -0.04 2.02 2.14 1idhA16 PRO 67 HG2 -0.02 -0.01 -0.09 -0.04 2.03 1.86 1idhA16 PRO 67 HG3 -0.01 -0.02 0.01 -0.04 2.03 1.96 1idhA16 PRO 67 HD2 -0.05 0.14 0.06 -0.04 3.68 3.79 1idhA16 PRO 67 HD3 -0.01 -0.06 0.16 -0.04 3.65 3.71 1idhA16 HIS 68 H -0.17 0.17 0.10 -0.55 8.41 7.97 1idhA16 HIS 68 HA -0.03 0.04 0.28 -0.75 4.63 4.16 1idhA16 HIS 68 HB2 -0.02 0.01 0.03 -0.04 3.26 3.24 1idhA16 HIS 68 HB3 -0.04 0.27 0.14 -0.04 3.20 3.53 1idhA16 HIS 68 HD2 -0.03 0.24 -0.30 -0.04 6.97 6.82 1idhA16 HIS 68 HE1 0.00 -0.03 -0.07 -0.04 7.75 7.61 1idhA16 PRO 69 HA -0.02 -0.13 0.36 -0.51 4.44 4.14 1idhA16 PRO 69 HB2 0.03 0.06 -0.09 -0.04 2.28 2.25 1idhA16 PRO 69 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 1idhA16 PRO 69 HG2 0.02 0.08 0.03 -0.04 2.03 2.11 1idhA16 PRO 69 HG3 0.01 0.02 0.02 -0.04 2.03 2.03 1idhA16 PRO 69 HD2 0.10 0.18 0.13 -0.04 3.68 4.05 1idhA16 PRO 69 HD3 0.05 0.13 0.11 -0.04 3.65 3.89 1idhA16 LYS 70 H -0.01 -0.17 0.29 -0.55 8.42 7.98 1idhA16 LYS 70 HA -0.00 0.27 0.76 -0.75 4.32 4.59 1idhA16 LYS 70 HB2 -0.03 0.09 0.07 -0.04 1.87 1.95 1idhA16 LYS 70 HB3 0.02 -0.40 0.29 -0.04 1.79 1.66 1idhA16 LYS 70 HG2 0.04 0.22 -0.66 -0.04 1.46 1.02 1idhA16 LYS 70 HG3 0.03 -0.01 -0.65 -0.04 1.46 0.78 1idhA16 LYS 70 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 1idhA16 LYS 70 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.55 1idhA16 LYS 70 HE2 0.03 -0.05 0.08 -0.04 2.99 3.00 1idhA16 LYS 70 HE3 0.00 0.05 0.07 -0.04 2.99 3.06 1idhA16 GLN 71 H 0.02 0.04 0.15 -0.55 8.47 8.13 1idhA16 GLN 71 HA 0.02 0.12 0.47 -0.75 4.36 4.22 1idhA16 GLN 71 HB2 0.04 0.15 0.18 -0.04 2.15 2.47 1idhA16 GLN 71 HB3 0.02 -0.02 0.17 -0.04 2.02 2.14 1idhA16 GLN 71 HG2 0.03 -0.05 0.04 -0.04 2.40 2.37 1idhA16 GLN 71 HG3 0.02 0.05 -0.00 -0.04 2.39 2.41 1idhA16 GLN 71 HE21 0.01 0.03 -0.09 -0.04 6.97 6.88 1idhA16 GLN 71 HE22 0.01 0.00 -0.03 -0.04 7.69 7.64 1idhA16 ARG 72 H 0.03 0.67 -0.45 -0.55 8.46 8.15 1idhA16 ARG 72 HA 0.02 0.11 0.62 -0.75 4.34 4.33 1idhA16 ARG 72 HB2 0.02 -0.05 -0.01 -0.04 1.90 1.82 1idhA16 ARG 72 HB3 0.04 0.05 -0.22 -0.04 1.80 1.63 1idhA16 ARG 72 HG2 0.03 0.08 -0.13 -0.04 1.67 1.61 1idhA16 ARG 72 HG3 0.02 -0.08 -0.18 -0.04 1.67 1.39 1idhA16 ARG 72 HD2 0.04 -0.06 -0.04 -0.04 3.22 3.12 1idhA16 ARG 72 HD3 0.08 0.03 -0.04 -0.04 3.22 3.24 1idhA16 PRO 73 HA 0.01 0.05 0.54 -0.51 4.44 4.53 1idhA16 PRO 73 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1idhA16 PRO 73 HB3 0.01 0.03 0.07 -0.04 2.02 2.10 1idhA16 PRO 73 HG2 0.02 0.00 0.13 -0.04 2.03 2.14 1idhA16 PRO 73 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1idhA16 PRO 73 HD2 0.02 -0.00 0.12 -0.04 3.68 3.78 1idhA16 PRO 73 HD3 0.03 0.18 0.21 -0.04 3.65 4.03 1idhA16 GLY 74 H 0.01 0.22 0.09 -0.55 8.43 8.20 1idhA16 GLY 74 HA2 0.01 0.07 0.19 -0.51 4.01 3.77 1idhA16 GLY 74 HA3 0.01 0.10 0.11 -0.51 4.01 3.72