============================================================================= 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. PHE 4 1.000 0.770 11.848 1.798 -99.200 -91.000 HIS 6 0.900 4.450 15.303 -0.460 -99.200 -91.000 TYR 25 0.840 11.368 8.535 5.345 -99.200 -91.000 HIS 26 0.900 6.616 14.292 8.910 -99.200 -91.000 TRP 29 1.040 16.130 18.500 10.748 -99.200 -91.000 TRP6 29 1.020 15.866 17.038 8.978 -99.200 -91.000 PHE 32 1.000 21.444 26.953 6.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fraA11 ARG 1 HA -0.03 -0.09 0.14 -0.75 4.34 3.61 1fraA11 ARG 1 HB2 -0.01 0.03 -0.02 -0.04 1.90 1.86 1fraA11 ARG 1 HB3 -0.02 -0.05 -0.17 -0.04 1.80 1.52 1fraA11 ARG 1 HG2 -0.03 -0.07 -0.04 -0.04 1.67 1.49 1fraA11 ARG 1 HG3 -0.01 -0.06 -0.20 -0.04 1.67 1.36 1fraA11 ARG 1 HD2 -0.00 0.01 -0.17 -0.04 3.22 3.02 1fraA11 ARG 1 HD3 -0.00 -0.06 -0.25 -0.04 3.22 2.87 1fraA11 ILE 2 H -0.06 0.13 0.16 -0.55 8.25 7.94 1fraA11 ILE 2 HA -0.09 0.23 0.80 -0.75 4.18 4.37 1fraA11 ILE 2 HB -0.12 -0.12 0.00 -0.04 1.89 1.60 1fraA11 ILE 2 HG12 -0.08 0.04 -0.10 -0.04 1.49 1.31 1fraA11 ILE 2 HG13 -0.06 0.10 -0.61 -0.04 1.21 0.60 1fraA11 ILE 2 HG23 -0.30 -0.05 -0.18 -0.04 0.93 0.37 1fraA11 ILE 2 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 1fraA11 CYS 3 H -0.19 0.39 0.13 -0.55 8.50 8.28 1fraA11 CYS 3 HA -0.23 -0.15 0.69 -0.75 4.58 4.14 1fraA11 CYS 3 HB2 -0.09 0.09 -0.09 -0.04 2.97 2.85 1fraA11 CYS 3 HB3 -0.11 0.02 -0.08 -0.04 2.97 2.76 1fraA11 PHE 4 H -0.19 -0.09 0.14 -0.55 8.34 7.64 1fraA11 PHE 4 HA 0.07 0.23 0.61 -0.75 4.62 4.78 1fraA11 PHE 4 HB2 -0.19 -0.05 -0.18 -0.04 3.15 2.69 1fraA11 PHE 4 HB3 -0.35 0.07 -0.02 -0.04 3.06 2.72 1fraA11 PHE 4 HD2 0.19 -0.09 0.02 -0.04 7.28 7.36 1fraA11 PHE 4 HE2 0.00 0.08 -0.18 -0.04 7.38 7.24 1fraA11 PHE 4 HZ 0.00 0.09 -0.09 -0.04 7.32 7.28 1fraA11 ASN 5 H 0.22 0.38 0.11 -0.55 8.53 8.70 1fraA11 ASN 5 HA -0.11 0.25 0.60 -0.75 4.76 4.74 1fraA11 ASN 5 HB2 0.01 0.03 0.15 -0.04 2.88 3.04 1fraA11 ASN 5 HB3 -0.01 0.03 -0.17 -0.04 2.79 2.61 1fraA11 ASN 5 HD21 0.05 0.02 0.05 -0.04 7.03 7.10 1fraA11 ASN 5 HD22 0.06 -0.00 -0.07 -0.04 7.74 7.69 1fraA11 HIS 6 H -0.96 0.12 -0.11 -0.55 8.41 6.92 1fraA11 HIS 6 HA 0.02 0.15 0.86 -0.75 4.63 4.91 1fraA11 HIS 6 HB2 0.00 0.14 -0.08 -0.04 3.26 3.29 1fraA11 HIS 6 HB3 0.02 0.05 -0.05 -0.04 3.20 3.18 1fraA11 HIS 6 HD2 0.10 0.05 -0.03 -0.04 6.97 7.05 1fraA11 HIS 6 HE1 -0.24 -0.06 0.09 -0.04 7.75 7.50 1fraA11 GLN 7 H 0.03 0.10 0.09 -0.55 8.47 8.14 1fraA11 GLN 7 HA -0.02 0.17 0.50 -0.75 4.36 4.26 1fraA11 GLN 7 HB2 0.02 -0.03 0.20 -0.04 2.15 2.30 1fraA11 GLN 7 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 1fraA11 GLN 7 HG2 -0.03 -0.05 -0.08 -0.04 2.40 2.19 1fraA11 GLN 7 HG3 -0.04 0.00 0.22 -0.04 2.39 2.53 1fraA11 GLN 7 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.93 1fraA11 GLN 7 HE22 0.03 -0.00 0.03 -0.04 7.69 7.70 1fraA11 SER 8 H -0.03 0.16 0.29 -0.55 8.46 8.33 1fraA11 SER 8 HA -0.04 -0.02 0.38 -0.75 4.49 4.06 1fraA11 SER 8 HB2 -0.02 -0.08 -0.39 -0.04 3.95 3.42 1fraA11 SER 8 HB3 -0.01 0.13 0.10 -0.04 3.93 4.12 1fraA11 SER 9 H -0.02 0.11 0.12 -0.55 8.46 8.12 1fraA11 SER 9 HA -0.01 0.14 0.85 -0.75 4.49 4.71 1fraA11 SER 9 HB2 -0.03 0.01 0.04 -0.04 3.95 3.92 1fraA11 SER 9 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 1fraA11 GLN 10 H -0.01 0.29 0.13 -0.55 8.47 8.33 1fraA11 GLN 10 HA -0.04 0.12 0.55 -0.75 4.36 4.24 1fraA11 GLN 10 HB2 -0.02 -0.00 0.05 -0.04 2.15 2.13 1fraA11 GLN 10 HB3 -0.01 0.02 -0.50 -0.04 2.02 1.49 1fraA11 GLN 10 HG2 -0.05 0.07 -0.44 -0.04 2.40 1.93 1fraA11 GLN 10 HG3 0.01 0.01 -0.20 -0.04 2.39 2.17 1fraA11 GLN 10 HE21 0.19 0.45 -0.23 -0.04 6.97 7.34 1fraA11 GLN 10 HE22 0.06 0.11 -0.47 -0.04 7.69 7.35 1fraA11 PRO 11 HA -0.08 0.01 0.42 -0.51 4.44 4.27 1fraA11 PRO 11 HB2 -0.06 0.03 0.17 -0.04 2.28 2.38 1fraA11 PRO 11 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 1fraA11 PRO 11 HG2 -0.03 0.04 0.08 -0.04 2.03 2.08 1fraA11 PRO 11 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 1fraA11 PRO 11 HD2 -0.04 0.12 0.12 -0.04 3.68 3.84 1fraA11 PRO 11 HD3 -0.04 0.12 0.17 -0.04 3.65 3.86 1fraA11 GLN 12 H -0.19 0.20 0.46 -0.55 8.47 8.40 1fraA11 GLN 12 HA -1.32 -0.03 0.35 -0.75 4.36 2.61 1fraA11 GLN 12 HB2 -0.26 -0.05 0.05 -0.04 2.15 1.85 1fraA11 GLN 12 HB3 -0.28 0.04 0.20 -0.04 2.02 1.94 1fraA11 GLN 12 HG2 -0.09 -0.03 0.07 -0.04 2.40 2.30 1fraA11 GLN 12 HG3 0.07 -0.03 -0.12 -0.04 2.39 2.27 1fraA11 GLN 12 HE21 -0.43 -0.06 -0.01 -0.04 6.97 6.43 1fraA11 GLN 12 HE22 -0.18 0.02 0.00 -0.04 7.69 7.48 1fraA11 THR 13 H -1.05 0.06 0.20 -0.55 8.28 6.94 1fraA11 THR 13 HA 0.01 0.21 0.87 -0.75 4.39 4.72 1fraA11 THR 13 HB 0.06 0.03 0.00 -0.04 4.32 4.37 1fraA11 THR 13 HG23 -0.03 0.07 -0.10 -0.04 1.22 1.12 1fraA11 THR 14 H 0.03 0.24 0.14 -0.55 8.28 8.14 1fraA11 THR 14 HA -0.06 0.11 0.93 -0.75 4.39 4.61 1fraA11 THR 14 HB -0.19 0.00 -0.15 -0.04 4.32 3.94 1fraA11 THR 14 HG23 -0.42 0.00 -0.34 -0.04 1.22 0.42 1fraA11 LYS 15 H -0.10 0.62 0.21 -0.55 8.42 8.60 1fraA11 LYS 15 HA -0.02 0.14 0.92 -0.75 4.32 4.60 1fraA11 LYS 15 HB2 -0.00 -0.06 -0.07 -0.04 1.87 1.70 1fraA11 LYS 15 HB3 -0.02 -0.00 -0.02 -0.04 1.79 1.70 1fraA11 LYS 15 HG2 -0.00 0.06 0.05 -0.04 1.46 1.52 1fraA11 LYS 15 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 1fraA11 LYS 15 HD2 0.01 0.03 -0.08 -0.04 1.69 1.61 1fraA11 LYS 15 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 1fraA11 LYS 15 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1fraA11 LYS 15 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 1fraA11 THR 16 H -0.03 0.13 0.13 -0.55 8.28 7.96 1fraA11 THR 16 HA -0.05 0.07 0.67 -0.75 4.39 4.32 1fraA11 THR 16 HB -0.02 -0.10 0.17 -0.04 4.32 4.32 1fraA11 THR 16 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 1fraA11 CYS 17 H -0.03 0.14 0.02 -0.55 8.50 8.08 1fraA11 CYS 17 HA 0.00 -0.06 0.28 -0.75 4.58 4.05 1fraA11 CYS 17 HB2 -0.01 -0.06 -0.09 -0.04 2.97 2.77 1fraA11 CYS 17 HB3 0.00 0.23 -0.15 -0.04 2.97 3.01 1fraA11 SER 18 H 0.01 -0.01 0.14 -0.55 8.46 8.06 1fraA11 SER 18 HA 0.00 0.16 0.71 -0.75 4.49 4.61 1fraA11 SER 18 HB2 0.02 -0.06 0.15 -0.04 3.95 4.02 1fraA11 SER 18 HB3 0.01 0.07 0.04 -0.04 3.93 4.01 1fraA11 PRO 19 HA 0.00 0.06 0.33 -0.51 4.44 4.33 1fraA11 PRO 19 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 1fraA11 PRO 19 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 1fraA11 PRO 19 HG2 0.00 0.02 0.09 -0.04 2.03 2.11 1fraA11 PRO 19 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 1fraA11 PRO 19 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 1fraA11 PRO 19 HD3 0.00 0.19 0.21 -0.04 3.65 4.02 1fraA11 GLY 20 H 0.01 0.12 0.06 -0.55 8.43 8.08 1fraA11 GLY 20 HA2 0.01 -0.03 0.37 -0.51 4.01 3.84 1fraA11 GLY 20 HA3 0.01 0.10 0.53 -0.51 4.01 4.14 1fraA11 GLU 21 H 0.01 0.62 -0.87 -0.55 8.60 7.82 1fraA11 GLU 21 HA 0.02 -0.05 0.47 -0.75 4.29 3.98 1fraA11 GLU 21 HB2 0.02 0.07 0.05 -0.04 2.09 2.19 1fraA11 GLU 21 HB3 0.02 -0.16 0.09 -0.04 1.99 1.90 1fraA11 GLU 21 HG2 0.05 0.14 -0.11 -0.04 2.34 2.38 1fraA11 GLU 21 HG3 0.05 -0.17 -0.24 -0.04 2.34 1.95 1fraA11 SER 22 H 0.02 0.09 0.14 -0.55 8.46 8.16 1fraA11 SER 22 HA 0.01 0.19 0.61 -0.75 4.49 4.55 1fraA11 SER 22 HB2 0.01 0.00 -0.03 -0.04 3.95 3.89 1fraA11 SER 22 HB3 0.01 -0.02 0.16 -0.04 3.93 4.04 1fraA11 SER 23 H 0.04 0.11 0.07 -0.55 8.46 8.13 1fraA11 SER 23 HA 0.03 0.21 0.81 -0.75 4.49 4.79 1fraA11 SER 23 HB2 0.04 0.07 0.01 -0.04 3.95 4.03 1fraA11 SER 23 HB3 0.04 -0.09 -0.07 -0.04 3.93 3.77 1fraA11 CYS 24 H 0.04 0.47 0.34 -0.55 8.50 8.80 1fraA11 CYS 24 HA 0.03 0.15 0.87 -0.75 4.58 4.87 1fraA11 CYS 24 HB2 0.03 0.21 0.23 -0.04 2.97 3.40 1fraA11 CYS 24 HB3 -0.00 -0.10 0.03 -0.04 2.97 2.85 1fraA11 TYR 25 H -0.14 0.61 0.38 -0.55 8.29 8.58 1fraA11 TYR 25 HA 0.07 0.14 0.91 -0.75 4.56 4.93 1fraA11 TYR 25 HB2 0.05 0.03 -0.10 -0.04 3.06 3.00 1fraA11 TYR 25 HB3 0.04 -0.17 -0.26 -0.04 2.98 2.55 1fraA11 TYR 25 HD2 0.06 -0.15 -0.54 -0.04 7.15 6.48 1fraA11 TYR 25 HE2 0.07 0.04 -0.54 -0.04 6.85 6.38 1fraA11 HIS 26 H 0.24 0.58 0.21 -0.55 8.41 8.90 1fraA11 HIS 26 HA -0.02 0.14 1.10 -0.75 4.63 5.10 1fraA11 HIS 26 HB2 0.02 -0.03 0.15 -0.04 3.26 3.36 1fraA11 HIS 26 HB3 0.06 0.02 0.32 -0.04 3.20 3.56 1fraA11 HIS 26 HD2 0.02 0.01 -0.13 -0.04 6.97 6.81 1fraA11 HIS 26 HE1 0.00 -0.06 -0.10 -0.04 7.75 7.56 1fraA11 LYS 27 H 0.32 0.74 0.28 -0.55 8.42 9.21 1fraA11 LYS 27 HA 0.11 0.18 0.90 -0.75 4.32 4.75 1fraA11 LYS 27 HB2 0.44 0.12 0.11 -0.04 1.87 2.50 1fraA11 LYS 27 HB3 0.48 -0.20 0.22 -0.04 1.79 2.25 1fraA11 LYS 27 HG2 0.11 -0.04 -0.14 -0.04 1.46 1.34 1fraA11 LYS 27 HG3 0.09 -0.01 -0.12 -0.04 1.46 1.38 1fraA11 LYS 27 HD2 -0.05 0.10 -0.16 -0.04 1.69 1.54 1fraA11 LYS 27 HD3 0.18 -0.01 -0.08 -0.04 1.68 1.73 1fraA11 LYS 27 HE2 -0.29 -0.06 -0.10 -0.04 2.99 2.50 1fraA11 LYS 27 HE3 -0.31 -0.05 -0.10 -0.04 2.99 2.49 1fraA11 GLN 28 H -0.03 0.60 0.31 -0.55 8.47 8.80 1fraA11 GLN 28 HA 0.01 0.21 1.16 -0.75 4.36 5.00 1fraA11 GLN 28 HB2 -0.36 0.00 -0.05 -0.04 2.15 1.71 1fraA11 GLN 28 HB3 -0.16 0.04 0.16 -0.04 2.02 2.02 1fraA11 GLN 28 HG2 0.02 -0.05 -0.26 -0.04 2.40 2.06 1fraA11 GLN 28 HG3 -0.03 0.01 -0.00 -0.04 2.39 2.32 1fraA11 GLN 28 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.93 1fraA11 GLN 28 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.62 1fraA11 TRP 29 H -0.10 0.76 0.39 -0.55 7.97 8.47 1fraA11 TRP 29 HA -0.02 0.02 0.56 -0.75 4.62 4.43 1fraA11 TRP 29 HB2 -0.01 0.16 0.27 -0.04 3.23 3.61 1fraA11 TRP 29 HB3 -0.02 -0.02 -0.32 -0.04 3.23 2.83 1fraA11 TRP 29 HD1 0.01 0.32 -0.40 -0.04 7.22 7.11 1fraA11 TRP 29 HE1 0.03 -0.09 -0.17 -0.04 10.20 9.94 1fraA11 TRP 29 HE3 -0.01 -0.07 -0.49 -0.04 7.59 6.97 1fraA11 TRP 29 HZ2 0.03 -0.03 -0.08 -0.04 7.44 7.33 1fraA11 TRP 29 HZ3 0.04 0.02 -0.12 -0.04 7.13 7.03 1fraA11 TRP 29 HH2 0.04 0.01 -0.09 -0.04 7.19 7.10 1fraA11 SER 30 H 0.17 0.18 0.22 -0.55 8.46 8.48 1fraA11 SER 30 HA -0.19 0.20 0.93 -0.75 4.49 4.68 1fraA11 SER 30 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.87 1fraA11 SER 30 HB3 0.04 0.04 0.04 -0.04 3.93 4.01 1fraA11 ASP 31 H -0.06 0.35 0.12 -0.55 8.40 8.26 1fraA11 ASP 31 HA 0.18 0.22 0.69 -0.75 4.63 4.96 1fraA11 ASP 31 HB2 0.47 0.13 -0.27 -0.04 2.71 3.00 1fraA11 ASP 31 HB3 0.21 -0.16 0.18 -0.04 2.70 2.89 1fraA11 PHE 32 H 0.29 0.13 0.16 -0.55 8.34 8.37 1fraA11 PHE 32 HA 0.02 0.19 0.61 -0.75 4.62 4.69 1fraA11 PHE 32 HB2 0.03 0.05 0.09 -0.04 3.15 3.28 1fraA11 PHE 32 HB3 0.05 -0.03 0.18 -0.04 3.06 3.21 1fraA11 PHE 32 HD2 0.02 -0.03 0.01 -0.04 7.28 7.23 1fraA11 PHE 32 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1fraA11 PHE 32 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 1fraA11 ARG 33 H -0.17 0.03 0.06 -0.55 8.46 7.83 1fraA11 ARG 33 HA -1.07 0.12 0.45 -0.75 4.34 3.09 1fraA11 ARG 33 HB2 -0.17 -0.07 0.10 -0.04 1.90 1.72 1fraA11 ARG 33 HB3 -0.23 0.07 -0.17 -0.04 1.80 1.43 1fraA11 ARG 33 HG2 -0.28 0.03 0.06 -0.04 1.67 1.44 1fraA11 ARG 33 HG3 -0.41 -0.02 0.02 -0.04 1.67 1.22 1fraA11 ARG 33 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 1fraA11 ARG 33 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 1fraA11 GLY 34 H -0.18 -0.10 -0.46 -0.55 8.43 7.15 1fraA11 GLY 34 HA2 -0.11 0.10 0.16 -0.51 4.01 3.65 1fraA11 GLY 34 HA3 -0.14 0.22 0.81 -0.51 4.01 4.39 1fraA11 THR 35 H -0.11 0.16 0.10 -0.55 8.28 7.89 1fraA11 THR 35 HA -0.16 -0.01 0.43 -0.75 4.39 3.90 1fraA11 THR 35 HB -0.10 0.00 0.13 -0.04 4.32 4.32 1fraA11 THR 35 HG23 -0.08 0.02 -0.10 -0.04 1.22 1.02 1fraA11 ILE 36 H -0.44 0.51 0.41 -0.55 8.25 8.18 1fraA11 ILE 36 HA -0.36 0.09 0.88 -0.75 4.18 4.04 1fraA11 ILE 36 HB -1.24 0.20 0.26 -0.04 1.89 1.07 1fraA11 ILE 36 HG12 -0.31 0.00 -0.03 -0.04 1.49 1.11 1fraA11 ILE 36 HG13 -0.32 0.02 -0.32 -0.04 1.21 0.55 1fraA11 ILE 36 HG23 -1.85 -0.03 -0.16 -0.04 0.93 -1.14 1fraA11 ILE 36 HD13 -0.14 -0.05 -0.03 -0.04 0.88 0.62 1fraA11 ILE 37 H -0.23 0.14 0.15 -0.55 8.25 7.76 1fraA11 ILE 37 HA -0.07 0.37 1.14 -0.75 4.18 4.85 1fraA11 ILE 37 HB -0.02 -0.16 0.16 -0.04 1.89 1.82 1fraA11 ILE 37 HG12 0.19 0.06 -0.05 -0.04 1.49 1.65 1fraA11 ILE 37 HG13 -0.06 0.03 -0.36 -0.04 1.21 0.78 1fraA11 ILE 37 HG23 0.20 0.03 -0.20 -0.04 0.93 0.93 1fraA11 ILE 37 HD13 0.00 -0.00 -0.12 -0.04 0.88 0.72 1fraA11 GLU 38 H 0.19 0.78 0.31 -0.55 8.60 9.34 1fraA11 GLU 38 HA 0.11 0.07 0.95 -0.75 4.29 4.66 1fraA11 GLU 38 HB2 0.48 0.00 0.12 -0.04 2.09 2.66 1fraA11 GLU 38 HB3 0.38 0.04 -0.03 -0.04 1.99 2.34 1fraA11 GLU 38 HG2 0.18 0.04 0.03 -0.04 2.34 2.55 1fraA11 GLU 38 HG3 0.15 -0.05 -0.10 -0.04 2.34 2.30 1fraA11 ARG 39 H 0.02 0.13 0.13 -0.55 8.46 8.18 1fraA11 ARG 39 HA -0.31 0.30 1.07 -0.75 4.34 4.64 1fraA11 ARG 39 HB2 -0.22 0.03 0.00 -0.04 1.90 1.67 1fraA11 ARG 39 HB3 -0.10 0.10 0.03 -0.04 1.80 1.79 1fraA11 ARG 39 HG2 -0.09 0.02 -0.21 -0.04 1.67 1.35 1fraA11 ARG 39 HG3 -0.18 -0.08 -0.18 -0.04 1.67 1.19 1fraA11 ARG 39 HD2 -0.73 -0.08 -0.15 -0.04 3.22 2.21 1fraA11 ARG 39 HD3 -0.46 -0.12 -0.30 -0.04 3.22 2.29 1fraA11 GLY 40 H -0.74 0.29 0.34 -0.55 8.43 7.78 1fraA11 GLY 40 HA2 -0.18 0.16 0.31 -0.51 4.01 3.80 1fraA11 GLY 40 HA3 -0.13 0.14 0.68 -0.51 4.01 4.19 1fraA11 CYS 41 H 0.05 0.17 0.10 -0.55 8.50 8.28 1fraA11 CYS 41 HA 0.12 0.17 1.06 -0.75 4.58 5.18 1fraA11 CYS 41 HB2 0.02 -0.00 0.04 -0.04 2.97 2.99 1fraA11 CYS 41 HB3 0.06 -0.04 0.04 -0.04 2.97 2.98 1fraA11 GLY 42 H 0.28 0.21 0.06 -0.55 8.43 8.44 1fraA11 GLY 42 HA2 0.06 -0.05 0.24 -0.51 4.01 3.75 1fraA11 GLY 42 HA3 0.06 0.21 0.82 -0.51 4.01 4.60 1fraA11 CYS 43 H 0.08 0.01 -0.05 -0.55 8.50 8.00 1fraA11 CYS 43 HA -0.19 0.03 0.17 -0.75 4.58 3.84 1fraA11 CYS 43 HB2 -0.02 -0.04 0.06 -0.04 2.97 2.93 1fraA11 CYS 43 HB3 -0.03 0.07 -0.05 -0.04 2.97 2.91 1fraA11 PRO 44 HA -0.15 0.04 0.51 -0.51 4.44 4.33 1fraA11 PRO 44 HB2 -0.17 0.10 -0.08 -0.04 2.28 2.09 1fraA11 PRO 44 HB3 -0.19 -0.00 0.06 -0.04 2.02 1.85 1fraA11 PRO 44 HG2 -0.41 -0.02 -0.09 -0.04 2.03 1.47 1fraA11 PRO 44 HG3 -0.65 0.03 -0.09 -0.04 2.03 1.28 1fraA11 PRO 44 HD2 -0.76 -0.01 -0.01 -0.04 3.68 2.86 1fraA11 PRO 44 HD3 -1.61 0.13 -0.30 -0.04 3.65 1.83 1fraA11 THR 45 H -0.09 0.05 0.13 -0.55 8.28 7.82 1fraA11 THR 45 HA -0.08 0.06 0.40 -0.75 4.39 4.02 1fraA11 THR 45 HB -0.07 -0.00 -0.05 -0.04 4.32 4.16 1fraA11 THR 45 HG23 -0.05 0.01 0.05 -0.04 1.22 1.19 1fraA11 VAL 46 H -0.09 0.14 0.14 -0.55 8.24 7.89 1fraA11 VAL 46 HA -0.16 0.15 0.67 -0.75 4.13 4.02 1fraA11 VAL 46 HB -0.24 -0.11 0.05 -0.04 2.12 1.79 1fraA11 VAL 46 HG13 -0.12 0.09 -0.39 -0.04 0.97 0.50 1fraA11 VAL 46 HG23 -0.10 0.02 -0.19 -0.04 0.95 0.64 1fraA11 LYS 47 H -0.24 0.14 0.09 -0.55 8.42 7.86 1fraA11 LYS 47 HA -0.10 0.24 0.85 -0.75 4.32 4.55 1fraA11 LYS 47 HB2 -0.22 -0.00 0.02 -0.04 1.87 1.63 1fraA11 LYS 47 HB3 -0.11 -0.04 0.05 -0.04 1.79 1.65 1fraA11 LYS 47 HG2 -0.10 0.07 -0.09 -0.04 1.46 1.31 1fraA11 LYS 47 HG3 -0.16 -0.02 -0.14 -0.04 1.46 1.10 1fraA11 LYS 47 HD2 -0.14 -0.00 -0.04 -0.04 1.69 1.47 1fraA11 LYS 47 HD3 -0.08 -0.00 -0.01 -0.04 1.68 1.54 1fraA11 LYS 47 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 1fraA11 LYS 47 HE3 -0.06 0.02 -0.05 -0.04 2.99 2.85 1fraA11 PRO 48 HA -0.05 0.13 0.42 -0.51 4.44 4.43 1fraA11 PRO 48 HB2 -0.03 0.03 0.00 -0.04 2.28 2.24 1fraA11 PRO 48 HB3 -0.03 0.05 0.13 -0.04 2.02 2.13 1fraA11 PRO 48 HG2 -0.04 0.03 0.11 -0.04 2.03 2.09 1fraA11 PRO 48 HG3 -0.04 0.07 0.11 -0.04 2.03 2.14 1fraA11 PRO 48 HD2 -0.06 0.07 0.24 -0.04 3.68 3.89 1fraA11 PRO 48 HD3 -0.06 0.21 0.23 -0.04 3.65 4.00 1fraA11 GLY 49 H -0.07 0.06 -0.28 -0.55 8.43 7.59 1fraA11 GLY 49 HA2 -0.02 0.08 0.37 -0.51 4.01 3.93 1fraA11 GLY 49 HA3 -0.05 -0.03 0.30 -0.51 4.01 3.72 1fraA11 ILE 50 H -0.10 0.35 -1.12 -0.55 8.25 6.84 1fraA11 ILE 50 HA -0.02 0.12 0.89 -0.75 4.18 4.41 1fraA11 ILE 50 HB -0.25 0.07 0.03 -0.04 1.89 1.69 1fraA11 ILE 50 HG12 -0.74 0.13 -0.26 -0.04 1.49 0.58 1fraA11 ILE 50 HG13 -0.35 -0.15 -0.44 -0.04 1.21 0.23 1fraA11 ILE 50 HG23 -0.40 -0.00 -0.16 -0.04 0.93 0.33 1fraA11 ILE 50 HD13 -1.03 -0.01 -0.07 -0.04 0.88 -0.27 1fraA11 LYS 51 H 0.10 0.40 0.22 -0.55 8.42 8.59 1fraA11 LYS 51 HA 0.00 0.14 0.84 -0.75 4.32 4.55 1fraA11 LYS 51 HB2 0.02 0.04 0.35 -0.04 1.87 2.25 1fraA11 LYS 51 HB3 0.02 -0.02 0.08 -0.04 1.79 1.82 1fraA11 LYS 51 HG2 0.03 0.04 -0.11 -0.04 1.46 1.38 1fraA11 LYS 51 HG3 0.07 0.04 0.13 -0.04 1.46 1.67 1fraA11 LYS 51 HD2 0.03 -0.02 0.03 -0.04 1.69 1.70 1fraA11 LYS 51 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1fraA11 LYS 51 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1fraA11 LYS 51 HE3 0.05 -0.02 0.02 -0.04 2.99 2.99 1fraA11 LEU 52 H -0.01 0.27 0.11 -0.55 8.37 8.19 1fraA11 LEU 52 HA 0.04 0.21 0.86 -0.75 4.35 4.71 1fraA11 LEU 52 HB2 -0.02 0.01 -0.08 -0.04 1.64 1.51 1fraA11 LEU 52 HB3 -0.01 -0.00 0.13 -0.04 1.64 1.71 1fraA11 LEU 52 HG 0.03 -0.08 -0.29 -0.04 1.64 1.26 1fraA11 LEU 52 HD13 0.11 0.00 -0.27 -0.04 0.93 0.73 1fraA11 LEU 52 HD23 -0.04 0.04 -0.13 -0.04 0.89 0.72 1fraA11 SER 53 H 0.05 0.70 0.30 -0.55 8.46 8.97 1fraA11 SER 53 HA 0.05 0.12 0.89 -0.75 4.49 4.80 1fraA11 SER 53 HB2 0.10 -0.01 0.11 -0.04 3.95 4.11 1fraA11 SER 53 HB3 0.06 -0.01 0.05 -0.04 3.93 3.99 1fraA11 CYS 54 H 0.06 0.21 0.16 -0.55 8.50 8.39 1fraA11 CYS 54 HA 0.12 0.16 1.02 -0.75 4.58 5.13 1fraA11 CYS 54 HB2 0.05 -0.00 0.13 -0.04 2.97 3.10 1fraA11 CYS 54 HB3 0.07 0.00 -0.02 -0.04 2.97 2.98 1fraA11 CYS 55 H 0.08 0.56 0.27 -0.55 8.50 8.86 1fraA11 CYS 55 HA 0.04 0.13 0.83 -0.75 4.58 4.83 1fraA11 CYS 55 HB2 0.04 -0.11 -0.05 -0.04 2.97 2.81 1fraA11 CYS 55 HB3 0.04 0.06 0.03 -0.04 2.97 3.07 1fraA11 GLU 56 H 0.03 0.20 0.11 -0.55 8.60 8.39 1fraA11 GLU 56 HA 0.03 0.05 0.88 -0.75 4.29 4.49 1fraA11 GLU 56 HB2 0.02 -0.00 0.20 -0.04 2.09 2.26 1fraA11 GLU 56 HB3 0.02 0.13 0.26 -0.04 1.99 2.36 1fraA11 GLU 56 HG2 0.03 -0.03 -0.11 -0.04 2.34 2.19 1fraA11 GLU 56 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1fraA11 SER 57 H 0.02 0.10 -0.64 -0.55 8.46 7.40 1fraA11 SER 57 HA 0.01 0.23 0.85 -0.75 4.49 4.82 1fraA11 SER 57 HB2 0.02 -0.02 -0.05 -0.04 3.95 3.86 1fraA11 SER 57 HB3 0.01 -0.02 0.13 -0.04 3.93 4.02 1fraA11 GLU 58 H 0.00 0.11 0.12 -0.55 8.60 8.29 1fraA11 GLU 58 HA -0.03 0.02 0.74 -0.75 4.29 4.26 1fraA11 GLU 58 HB2 -0.03 -0.01 0.03 -0.04 2.09 2.04 1fraA11 GLU 58 HB3 -0.01 0.04 0.09 -0.04 1.99 2.06 1fraA11 GLU 58 HG2 0.01 -0.06 0.18 -0.04 2.34 2.42 1fraA11 GLU 58 HG3 0.00 0.04 -0.08 -0.04 2.34 2.26 1fraA11 VAL 59 H -0.11 0.19 0.07 -0.55 8.24 7.85 1fraA11 VAL 59 HA -0.24 -0.18 0.28 -0.75 4.13 3.23 1fraA11 VAL 59 HB 0.24 0.02 -0.00 -0.04 2.12 2.34 1fraA11 VAL 59 HG13 -0.50 -0.01 -0.10 -0.04 0.97 0.32 1fraA11 VAL 59 HG23 0.01 0.06 -0.33 -0.04 0.95 0.65 1fraA11 CYS 60 H 0.08 -0.04 0.10 -0.55 8.50 8.09 1fraA11 CYS 60 HA 0.11 0.21 0.67 -0.75 4.58 4.81 1fraA11 CYS 60 HB2 0.06 0.03 0.07 -0.04 2.97 3.08 1fraA11 CYS 60 HB3 0.05 0.07 -0.48 -0.04 2.97 2.56 1fraA11 ASN 61 H 0.38 -0.13 0.14 -0.55 8.53 8.37 1fraA11 ASN 61 HA -0.13 0.32 0.80 -0.75 4.76 5.00 1fraA11 ASN 61 HB2 -0.13 0.03 0.16 -0.04 2.88 2.91 1fraA11 ASN 61 HB3 -0.03 0.09 -0.22 -0.04 2.79 2.59 1fraA11 ASN 61 HD21 -0.18 0.08 0.12 -0.04 7.03 7.01 1fraA11 ASN 61 HD22 -0.11 -0.13 -0.03 -0.04 7.74 7.43 1fraA11 ASN 62 H 0.04 -0.08 -0.09 -0.55 8.53 7.85 1fraA11 ASN 62 HA -0.65 0.06 0.17 -0.75 4.76 3.59 1fraA11 ASN 62 HB2 -1.49 0.03 0.04 -0.04 2.88 1.42 1fraA11 ASN 62 HB3 -0.77 -0.04 0.01 -0.04 2.79 1.94 1fraA11 ASN 62 HD21 -0.35 -0.00 0.02 -0.04 7.03 6.66 1fraA11 ASN 62 HD22 -0.19 0.02 -0.01 -0.04 7.74 7.51