============================================================================= 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 0.610 12.275 0.940 -99.200 -91.000 HIS 6 0.900 4.054 15.324 0.215 -99.200 -91.000 TYR 25 0.840 11.042 8.706 5.194 -99.200 -91.000 HIS 26 0.900 6.472 14.157 9.166 -99.200 -91.000 TRP 29 1.040 16.190 18.636 10.529 -99.200 -91.000 TRP6 29 1.020 15.715 17.186 8.785 -99.200 -91.000 PHE 32 1.000 20.546 25.172 7.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fraA12 ARG 1 HA -0.04 -0.09 0.09 -0.75 4.34 3.54 1fraA12 ARG 1 HB2 -0.04 -0.05 -0.17 -0.04 1.90 1.59 1fraA12 ARG 1 HB3 -0.03 -0.04 -0.12 -0.04 1.80 1.57 1fraA12 ARG 1 HG2 -0.01 0.00 -0.12 -0.04 1.67 1.50 1fraA12 ARG 1 HG3 -0.02 0.05 -0.26 -0.04 1.67 1.40 1fraA12 ARG 1 HD2 -0.01 0.03 -0.38 -0.04 3.22 2.82 1fraA12 ARG 1 HD3 -0.02 0.02 -0.39 -0.04 3.22 2.79 1fraA12 ILE 2 H -0.08 0.04 0.10 -0.55 8.25 7.77 1fraA12 ILE 2 HA -0.09 0.37 0.85 -0.75 4.18 4.56 1fraA12 ILE 2 HB -0.16 -0.15 0.02 -0.04 1.89 1.56 1fraA12 ILE 2 HG12 -0.09 0.01 -0.18 -0.04 1.49 1.20 1fraA12 ILE 2 HG13 -0.07 0.10 -0.53 -0.04 1.21 0.67 1fraA12 ILE 2 HG23 -0.32 -0.06 -0.17 -0.04 0.93 0.34 1fraA12 ILE 2 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.62 1fraA12 CYS 3 H -0.16 0.39 0.22 -0.55 8.50 8.41 1fraA12 CYS 3 HA -0.20 -0.08 0.77 -0.75 4.58 4.32 1fraA12 CYS 3 HB2 -0.08 -0.02 0.03 -0.04 2.97 2.86 1fraA12 CYS 3 HB3 -0.13 0.07 -0.06 -0.04 2.97 2.81 1fraA12 PHE 4 H -0.19 0.02 0.18 -0.55 8.34 7.79 1fraA12 PHE 4 HA 0.01 0.10 0.63 -0.75 4.62 4.61 1fraA12 PHE 4 HB2 -0.24 0.21 0.24 -0.04 3.15 3.32 1fraA12 PHE 4 HB3 -0.83 -0.08 0.08 -0.04 3.06 2.18 1fraA12 PHE 4 HD2 0.17 0.10 -0.15 -0.04 7.28 7.36 1fraA12 PHE 4 HE2 0.02 0.05 -0.14 -0.04 7.38 7.27 1fraA12 PHE 4 HZ 0.01 0.03 -0.08 -0.04 7.32 7.24 1fraA12 ASN 5 H 0.30 0.64 0.33 -0.55 8.53 9.25 1fraA12 ASN 5 HA -0.07 0.29 0.67 -0.75 4.76 4.89 1fraA12 ASN 5 HB2 0.06 -0.00 0.22 -0.04 2.88 3.12 1fraA12 ASN 5 HB3 0.02 -0.02 0.01 -0.04 2.79 2.76 1fraA12 ASN 5 HD21 0.07 0.00 -0.05 -0.04 7.03 7.01 1fraA12 ASN 5 HD22 0.08 0.01 -0.32 -0.04 7.74 7.46 1fraA12 HIS 6 H -0.61 0.03 -0.06 -0.55 8.41 7.22 1fraA12 HIS 6 HA 0.01 0.26 0.85 -0.75 4.63 5.00 1fraA12 HIS 6 HB2 -0.05 -0.13 0.10 -0.04 3.26 3.13 1fraA12 HIS 6 HB3 -0.02 0.13 0.01 -0.04 3.20 3.28 1fraA12 HIS 6 HD2 0.13 0.05 0.23 -0.04 6.97 7.33 1fraA12 HIS 6 HE1 -0.69 -0.02 0.02 -0.04 7.75 7.02 1fraA12 GLN 7 H 0.12 0.16 0.02 -0.55 8.47 8.23 1fraA12 GLN 7 HA -0.00 0.08 0.42 -0.75 4.36 4.11 1fraA12 GLN 7 HB2 0.03 0.17 0.17 -0.04 2.15 2.49 1fraA12 GLN 7 HB3 0.03 -0.09 -0.20 -0.04 2.02 1.72 1fraA12 GLN 7 HG2 -0.01 -0.13 -0.26 -0.04 2.40 1.97 1fraA12 GLN 7 HG3 -0.04 0.03 0.08 -0.04 2.39 2.42 1fraA12 GLN 7 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 1fraA12 GLN 7 HE22 -0.00 -0.05 -0.06 -0.04 7.69 7.54 1fraA12 SER 8 H -0.02 0.21 0.12 -0.55 8.46 8.22 1fraA12 SER 8 HA -0.04 0.06 0.41 -0.75 4.49 4.17 1fraA12 SER 8 HB2 -0.07 -0.01 0.02 -0.04 3.95 3.85 1fraA12 SER 8 HB3 -0.03 0.08 -0.05 -0.04 3.93 3.89 1fraA12 SER 9 H -0.02 0.24 0.29 -0.55 8.46 8.42 1fraA12 SER 9 HA -0.03 0.09 0.76 -0.75 4.49 4.55 1fraA12 SER 9 HB2 -0.03 0.03 -0.12 -0.04 3.95 3.78 1fraA12 SER 9 HB3 -0.02 -0.01 0.18 -0.04 3.93 4.04 1fraA12 GLN 10 H -0.04 0.20 0.02 -0.55 8.47 8.11 1fraA12 GLN 10 HA -0.03 0.16 0.67 -0.75 4.36 4.40 1fraA12 GLN 10 HB2 -0.00 0.05 0.06 -0.04 2.15 2.21 1fraA12 GLN 10 HB3 0.00 0.09 -0.12 -0.04 2.02 1.94 1fraA12 GLN 10 HG2 0.04 0.17 0.02 -0.04 2.40 2.59 1fraA12 GLN 10 HG3 0.03 -0.16 0.05 -0.04 2.39 2.27 1fraA12 GLN 10 HE21 0.08 0.12 0.04 -0.04 6.97 7.17 1fraA12 GLN 10 HE22 0.06 0.03 -0.03 -0.04 7.69 7.71 1fraA12 PRO 11 HA -0.10 -0.03 0.36 -0.51 4.44 4.15 1fraA12 PRO 11 HB2 -0.03 0.04 0.05 -0.04 2.28 2.30 1fraA12 PRO 11 HB3 -0.04 0.03 0.08 -0.04 2.02 2.05 1fraA12 PRO 11 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 1fraA12 PRO 11 HG3 -0.03 0.04 0.09 -0.04 2.03 2.10 1fraA12 PRO 11 HD2 -0.02 0.12 0.22 -0.04 3.68 3.96 1fraA12 PRO 11 HD3 -0.03 0.14 0.17 -0.04 3.65 3.88 1fraA12 GLN 12 H -0.24 0.04 0.19 -0.55 8.47 7.91 1fraA12 GLN 12 HA -1.01 -0.03 0.45 -0.75 4.36 3.01 1fraA12 GLN 12 HB2 -1.14 -0.02 0.07 -0.04 2.15 1.01 1fraA12 GLN 12 HB3 -0.51 0.00 0.17 -0.04 2.02 1.64 1fraA12 GLN 12 HG2 -0.11 -0.02 0.11 -0.04 2.40 2.34 1fraA12 GLN 12 HG3 0.04 -0.01 -0.23 -0.04 2.39 2.15 1fraA12 GLN 12 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 1fraA12 GLN 12 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 1fraA12 THR 13 H 0.19 0.08 0.21 -0.55 8.28 8.21 1fraA12 THR 13 HA 0.09 0.16 0.91 -0.75 4.39 4.80 1fraA12 THR 13 HB 0.11 0.04 -0.06 -0.04 4.32 4.37 1fraA12 THR 13 HG23 0.04 0.03 -0.03 -0.04 1.22 1.22 1fraA12 THR 14 H 0.10 0.19 0.16 -0.55 8.28 8.19 1fraA12 THR 14 HA 0.07 0.17 0.96 -0.75 4.39 4.84 1fraA12 THR 14 HB -0.14 -0.05 -0.04 -0.04 4.32 4.05 1fraA12 THR 14 HG23 0.17 0.01 -0.30 -0.04 1.22 1.05 1fraA12 LYS 15 H -0.07 0.27 0.18 -0.55 8.42 8.25 1fraA12 LYS 15 HA -0.01 0.16 0.85 -0.75 4.32 4.56 1fraA12 LYS 15 HB2 0.01 0.07 -0.10 -0.04 1.87 1.81 1fraA12 LYS 15 HB3 -0.01 -0.09 0.14 -0.04 1.79 1.79 1fraA12 LYS 15 HG2 0.01 -0.01 0.04 -0.04 1.46 1.45 1fraA12 LYS 15 HG3 0.02 0.09 0.03 -0.04 1.46 1.56 1fraA12 LYS 15 HD2 0.03 -0.01 0.03 -0.04 1.69 1.69 1fraA12 LYS 15 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1fraA12 LYS 15 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 1fraA12 LYS 15 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1fraA12 THR 16 H -0.02 0.19 0.09 -0.55 8.28 7.99 1fraA12 THR 16 HA -0.04 0.19 0.65 -0.75 4.39 4.44 1fraA12 THR 16 HB -0.02 -0.10 0.13 -0.04 4.32 4.28 1fraA12 THR 16 HG23 -0.01 -0.02 -0.00 -0.04 1.22 1.15 1fraA12 CYS 17 H -0.02 -0.04 -1.67 -0.55 8.50 6.22 1fraA12 CYS 17 HA 0.00 -0.12 0.29 -0.75 4.58 4.00 1fraA12 CYS 17 HB2 -0.01 0.28 -0.40 -0.04 2.97 2.80 1fraA12 CYS 17 HB3 0.00 0.08 -0.08 -0.04 2.97 2.93 1fraA12 SER 18 H 0.01 0.02 0.11 -0.55 8.46 8.05 1fraA12 SER 18 HA 0.01 0.15 0.63 -0.75 4.49 4.52 1fraA12 SER 18 HB2 0.02 -0.08 0.13 -0.04 3.95 3.98 1fraA12 SER 18 HB3 0.01 0.12 0.04 -0.04 3.93 4.06 1fraA12 PRO 19 HA 0.00 0.12 0.42 -0.51 4.44 4.47 1fraA12 PRO 19 HB2 0.00 0.01 -0.03 -0.04 2.28 2.23 1fraA12 PRO 19 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1fraA12 PRO 19 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 1fraA12 PRO 19 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 1fraA12 PRO 19 HD2 0.01 0.06 0.23 -0.04 3.68 3.93 1fraA12 PRO 19 HD3 0.00 0.18 0.22 -0.04 3.65 4.01 1fraA12 GLY 20 H 0.00 0.17 0.10 -0.55 8.43 8.15 1fraA12 GLY 20 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 1fraA12 GLY 20 HA3 0.01 0.13 0.62 -0.51 4.01 4.26 1fraA12 GLU 21 H 0.01 0.37 -0.92 -0.55 8.60 7.51 1fraA12 GLU 21 HA 0.02 -0.02 0.48 -0.75 4.29 4.01 1fraA12 GLU 21 HB2 0.02 0.10 0.02 -0.04 2.09 2.19 1fraA12 GLU 21 HB3 0.02 -0.00 -0.07 -0.04 1.99 1.90 1fraA12 GLU 21 HG2 0.05 0.03 -0.16 -0.04 2.34 2.21 1fraA12 GLU 21 HG3 0.04 -0.14 -0.09 -0.04 2.34 2.11 1fraA12 SER 22 H 0.02 0.06 0.12 -0.55 8.46 8.11 1fraA12 SER 22 HA 0.00 0.25 0.66 -0.75 4.49 4.65 1fraA12 SER 22 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 1fraA12 SER 22 HB3 0.01 0.06 -0.17 -0.04 3.93 3.78 1fraA12 SER 23 H 0.02 0.11 0.08 -0.55 8.46 8.13 1fraA12 SER 23 HA 0.01 0.19 0.67 -0.75 4.49 4.60 1fraA12 SER 23 HB2 0.02 0.12 -0.08 -0.04 3.95 3.97 1fraA12 SER 23 HB3 0.04 -0.15 -0.12 -0.04 3.93 3.66 1fraA12 CYS 24 H 0.03 0.69 0.43 -0.55 8.50 9.10 1fraA12 CYS 24 HA 0.01 0.18 1.07 -0.75 4.58 5.09 1fraA12 CYS 24 HB2 -0.01 -0.00 0.16 -0.04 2.97 3.08 1fraA12 CYS 24 HB3 -0.07 -0.05 0.06 -0.04 2.97 2.87 1fraA12 TYR 25 H -0.14 0.79 0.44 -0.55 8.29 8.83 1fraA12 TYR 25 HA 0.06 0.27 1.11 -0.75 4.56 5.24 1fraA12 TYR 25 HB2 0.04 0.01 -0.06 -0.04 3.06 3.02 1fraA12 TYR 25 HB3 0.03 -0.18 -0.16 -0.04 2.98 2.63 1fraA12 TYR 25 HD2 0.06 -0.14 -0.51 -0.04 7.15 6.51 1fraA12 TYR 25 HE2 0.06 0.02 -0.56 -0.04 6.85 6.33 1fraA12 HIS 26 H 0.24 0.51 0.26 -0.55 8.41 8.88 1fraA12 HIS 26 HA -0.03 0.19 1.07 -0.75 4.63 5.11 1fraA12 HIS 26 HB2 -0.00 -0.01 0.07 -0.04 3.26 3.28 1fraA12 HIS 26 HB3 0.05 -0.01 0.30 -0.04 3.20 3.50 1fraA12 HIS 26 HD2 0.02 0.11 -0.15 -0.04 6.97 6.90 1fraA12 HIS 26 HE1 0.01 -0.08 -0.08 -0.04 7.75 7.55 1fraA12 LYS 27 H 0.40 0.77 0.33 -0.55 8.42 9.35 1fraA12 LYS 27 HA 0.13 0.10 0.77 -0.75 4.32 4.56 1fraA12 LYS 27 HB2 0.39 0.04 0.09 -0.04 1.87 2.34 1fraA12 LYS 27 HB3 0.47 -0.16 0.16 -0.04 1.79 2.22 1fraA12 LYS 27 HG2 0.24 -0.03 -0.13 -0.04 1.46 1.50 1fraA12 LYS 27 HG3 0.08 -0.01 -0.08 -0.04 1.46 1.41 1fraA12 LYS 27 HD2 -0.06 0.07 -0.16 -0.04 1.69 1.51 1fraA12 LYS 27 HD3 0.17 -0.01 -0.09 -0.04 1.68 1.70 1fraA12 LYS 27 HE2 -0.30 -0.04 -0.11 -0.04 2.99 2.50 1fraA12 LYS 27 HE3 -0.46 -0.06 -0.10 -0.04 2.99 2.32 1fraA12 GLN 28 H 0.11 0.54 0.35 -0.55 8.47 8.93 1fraA12 GLN 28 HA 0.02 0.26 1.01 -0.75 4.36 4.90 1fraA12 GLN 28 HB2 -0.44 0.03 -0.20 -0.04 2.15 1.50 1fraA12 GLN 28 HB3 -0.10 0.00 0.12 -0.04 2.02 2.00 1fraA12 GLN 28 HG2 -0.06 0.03 -0.01 -0.04 2.40 2.33 1fraA12 GLN 28 HG3 -0.04 -0.02 -0.06 -0.04 2.39 2.23 1fraA12 GLN 28 HE21 -0.00 0.00 -0.06 -0.04 6.97 6.87 1fraA12 GLN 28 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 1fraA12 TRP 29 H -0.15 0.80 0.32 -0.55 7.97 8.39 1fraA12 TRP 29 HA -0.05 0.02 0.59 -0.75 4.62 4.42 1fraA12 TRP 29 HB2 -0.05 0.03 0.14 -0.04 3.23 3.30 1fraA12 TRP 29 HB3 -0.05 0.03 -0.26 -0.04 3.23 2.91 1fraA12 TRP 29 HD1 -0.10 0.30 -0.22 -0.04 7.22 7.15 1fraA12 TRP 29 HE1 -0.12 -0.05 -0.12 -0.04 10.20 9.87 1fraA12 TRP 29 HE3 -0.03 -0.11 -0.44 -0.04 7.59 6.97 1fraA12 TRP 29 HZ2 -0.01 -0.01 -0.10 -0.04 7.44 7.28 1fraA12 TRP 29 HZ3 0.02 -0.00 -0.22 -0.04 7.13 6.88 1fraA12 TRP 29 HH2 0.02 0.02 -0.15 -0.04 7.19 7.04 1fraA12 SER 30 H 0.11 0.14 0.17 -0.55 8.46 8.34 1fraA12 SER 30 HA -0.19 0.08 0.56 -0.75 4.49 4.18 1fraA12 SER 30 HB2 -0.03 -0.01 0.05 -0.04 3.95 3.92 1fraA12 SER 30 HB3 0.01 0.03 0.05 -0.04 3.93 3.97 1fraA12 ASP 31 H -0.19 0.19 0.15 -0.55 8.40 8.01 1fraA12 ASP 31 HA -0.20 0.17 0.53 -0.75 4.63 4.38 1fraA12 ASP 31 HB2 -0.42 0.11 -0.24 -0.04 2.71 2.12 1fraA12 ASP 31 HB3 -1.08 -0.19 0.12 -0.04 2.70 1.52 1fraA12 PHE 32 H -1.36 0.19 0.15 -0.55 8.34 6.76 1fraA12 PHE 32 HA 0.01 0.10 0.40 -0.75 4.62 4.38 1fraA12 PHE 32 HB2 0.01 0.06 -0.03 -0.04 3.15 3.15 1fraA12 PHE 32 HB3 0.02 0.03 0.12 -0.04 3.06 3.19 1fraA12 PHE 32 HD2 0.03 0.05 0.03 -0.04 7.28 7.35 1fraA12 PHE 32 HE2 0.05 0.04 0.02 -0.04 7.38 7.45 1fraA12 PHE 32 HZ 0.09 0.04 0.01 -0.04 7.32 7.42 1fraA12 ARG 33 H -0.06 -0.00 -0.23 -0.55 8.46 7.62 1fraA12 ARG 33 HA 0.11 0.12 0.51 -0.75 4.34 4.33 1fraA12 ARG 33 HB2 0.06 -0.07 0.05 -0.04 1.90 1.90 1fraA12 ARG 33 HB3 -0.01 0.05 -0.14 -0.04 1.80 1.67 1fraA12 ARG 33 HG2 0.08 0.04 0.03 -0.04 1.67 1.78 1fraA12 ARG 33 HG3 0.26 -0.04 -0.03 -0.04 1.67 1.81 1fraA12 ARG 33 HD2 0.06 0.02 -0.02 -0.04 3.22 3.24 1fraA12 ARG 33 HD3 0.17 -0.01 -0.02 -0.04 3.22 3.32 1fraA12 GLY 34 H -0.14 -0.04 -0.28 -0.55 8.43 7.42 1fraA12 GLY 34 HA2 -0.07 0.07 0.27 -0.51 4.01 3.77 1fraA12 GLY 34 HA3 -0.06 0.23 0.81 -0.51 4.01 4.48 1fraA12 THR 35 H -0.08 0.16 0.10 -0.55 8.28 7.90 1fraA12 THR 35 HA -0.16 -0.02 0.28 -0.75 4.39 3.74 1fraA12 THR 35 HB -0.08 0.01 0.17 -0.04 4.32 4.38 1fraA12 THR 35 HG23 -0.07 0.02 -0.12 -0.04 1.22 1.01 1fraA12 ILE 36 H -0.49 0.45 0.56 -0.55 8.25 8.22 1fraA12 ILE 36 HA -0.38 0.01 0.62 -0.75 4.18 3.67 1fraA12 ILE 36 HB -1.37 0.19 0.23 -0.04 1.89 0.90 1fraA12 ILE 36 HG12 -0.33 -0.00 -0.02 -0.04 1.49 1.09 1fraA12 ILE 36 HG13 -0.36 0.04 -0.07 -0.04 1.21 0.78 1fraA12 ILE 36 HG23 -1.89 -0.03 -0.22 -0.04 0.93 -1.25 1fraA12 ILE 36 HD13 -0.28 -0.04 -0.04 -0.04 0.88 0.48 1fraA12 ILE 37 H -0.26 0.13 0.21 -0.55 8.25 7.78 1fraA12 ILE 37 HA -0.10 0.33 1.06 -0.75 4.18 4.72 1fraA12 ILE 37 HB -0.02 -0.22 0.15 -0.04 1.89 1.75 1fraA12 ILE 37 HG12 0.21 0.07 -0.04 -0.04 1.49 1.70 1fraA12 ILE 37 HG13 -0.07 0.03 -0.45 -0.04 1.21 0.68 1fraA12 ILE 37 HG23 0.22 0.06 -0.22 -0.04 0.93 0.94 1fraA12 ILE 37 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.80 1fraA12 GLU 38 H 0.20 0.77 0.28 -0.55 8.60 9.31 1fraA12 GLU 38 HA 0.13 0.18 0.97 -0.75 4.29 4.82 1fraA12 GLU 38 HB2 0.48 -0.06 -0.02 -0.04 2.09 2.45 1fraA12 GLU 38 HB3 0.39 0.01 -0.05 -0.04 1.99 2.30 1fraA12 GLU 38 HG2 0.19 0.08 0.06 -0.04 2.34 2.62 1fraA12 GLU 38 HG3 0.20 -0.03 -0.12 -0.04 2.34 2.34 1fraA12 ARG 39 H 0.05 0.32 0.19 -0.55 8.46 8.46 1fraA12 ARG 39 HA -0.44 0.21 1.00 -0.75 4.34 4.36 1fraA12 ARG 39 HB2 -0.30 0.06 0.07 -0.04 1.90 1.70 1fraA12 ARG 39 HB3 -0.16 0.00 -0.11 -0.04 1.80 1.50 1fraA12 ARG 39 HG2 -0.10 -0.04 -0.18 -0.04 1.67 1.31 1fraA12 ARG 39 HG3 -0.19 0.03 -0.11 -0.04 1.67 1.35 1fraA12 ARG 39 HD2 -0.94 -0.37 -0.23 -0.04 3.22 1.65 1fraA12 ARG 39 HD3 -0.52 0.15 -0.16 -0.04 3.22 2.64 1fraA12 GLY 40 H -0.95 0.34 0.38 -0.55 8.43 7.66 1fraA12 GLY 40 HA2 -0.17 0.21 0.34 -0.51 4.01 3.88 1fraA12 GLY 40 HA3 -0.03 0.12 0.68 -0.51 4.01 4.27 1fraA12 CYS 41 H 0.10 0.18 0.15 -0.55 8.50 8.38 1fraA12 CYS 41 HA 0.11 0.15 1.01 -0.75 4.58 5.10 1fraA12 CYS 41 HB2 0.02 -0.03 0.13 -0.04 2.97 3.05 1fraA12 CYS 41 HB3 0.06 -0.04 0.21 -0.04 2.97 3.16 1fraA12 GLY 42 H 0.25 0.10 -0.02 -0.55 8.43 8.21 1fraA12 GLY 42 HA2 0.05 -0.03 0.23 -0.51 4.01 3.75 1fraA12 GLY 42 HA3 0.05 0.23 0.81 -0.51 4.01 4.59 1fraA12 CYS 43 H 0.07 0.02 -0.04 -0.55 8.50 8.00 1fraA12 CYS 43 HA -0.09 0.01 0.19 -0.75 4.58 3.94 1fraA12 CYS 43 HB2 -0.01 -0.02 0.06 -0.04 2.97 2.96 1fraA12 CYS 43 HB3 -0.02 0.07 -0.05 -0.04 2.97 2.93 1fraA12 PRO 44 HA -0.15 0.05 0.47 -0.51 4.44 4.29 1fraA12 PRO 44 HB2 -0.19 0.09 -0.11 -0.04 2.28 2.04 1fraA12 PRO 44 HB3 -0.21 0.01 0.06 -0.04 2.02 1.84 1fraA12 PRO 44 HG2 -0.47 -0.03 -0.09 -0.04 2.03 1.40 1fraA12 PRO 44 HG3 -0.80 0.04 -0.10 -0.04 2.03 1.13 1fraA12 PRO 44 HD2 -0.63 -0.03 0.01 -0.04 3.68 2.98 1fraA12 PRO 44 HD3 -1.37 0.12 -0.27 -0.04 3.65 2.09 1fraA12 THR 45 H -0.09 0.07 0.14 -0.55 8.28 7.84 1fraA12 THR 45 HA -0.08 0.06 0.46 -0.75 4.39 4.07 1fraA12 THR 45 HB -0.07 0.01 -0.04 -0.04 4.32 4.18 1fraA12 THR 45 HG23 -0.05 0.01 0.04 -0.04 1.22 1.18 1fraA12 VAL 46 H -0.09 0.12 0.14 -0.55 8.24 7.86 1fraA12 VAL 46 HA -0.16 0.18 0.77 -0.75 4.13 4.16 1fraA12 VAL 46 HB -0.22 -0.11 0.11 -0.04 2.12 1.85 1fraA12 VAL 46 HG13 -0.14 0.05 -0.33 -0.04 0.97 0.51 1fraA12 VAL 46 HG23 -0.09 0.00 -0.14 -0.04 0.95 0.68 1fraA12 LYS 47 H -0.22 0.12 0.12 -0.55 8.42 7.89 1fraA12 LYS 47 HA -0.09 0.23 0.85 -0.75 4.32 4.55 1fraA12 LYS 47 HB2 -0.19 -0.06 0.04 -0.04 1.87 1.63 1fraA12 LYS 47 HB3 -0.10 0.09 -0.01 -0.04 1.79 1.73 1fraA12 LYS 47 HG2 -0.11 -0.03 -0.32 -0.04 1.46 0.96 1fraA12 LYS 47 HG3 -0.12 -0.01 -0.05 -0.04 1.46 1.24 1fraA12 LYS 47 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.56 1fraA12 LYS 47 HD3 -0.07 0.05 0.04 -0.04 1.68 1.66 1fraA12 LYS 47 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.80 1fraA12 LYS 47 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1fraA12 PRO 48 HA -0.05 0.03 0.39 -0.51 4.44 4.29 1fraA12 PRO 48 HB2 -0.04 0.03 0.13 -0.04 2.28 2.36 1fraA12 PRO 48 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 1fraA12 PRO 48 HG2 -0.04 0.03 0.12 -0.04 2.03 2.10 1fraA12 PRO 48 HG3 -0.04 0.05 0.11 -0.04 2.03 2.11 1fraA12 PRO 48 HD2 -0.06 0.08 0.21 -0.04 3.68 3.87 1fraA12 PRO 48 HD3 -0.06 0.19 0.22 -0.04 3.65 3.96 1fraA12 GLY 49 H -0.06 0.20 0.21 -0.55 8.43 8.24 1fraA12 GLY 49 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.81 1fraA12 GLY 49 HA3 -0.05 0.15 0.74 -0.51 4.01 4.34 1fraA12 ILE 50 H -0.14 0.42 0.08 -0.55 8.25 8.07 1fraA12 ILE 50 HA -0.02 0.07 0.61 -0.75 4.18 4.08 1fraA12 ILE 50 HB -0.23 -0.03 0.10 -0.04 1.89 1.69 1fraA12 ILE 50 HG12 -0.63 0.02 -0.04 -0.04 1.49 0.81 1fraA12 ILE 50 HG13 -0.34 0.05 0.02 -0.04 1.21 0.90 1fraA12 ILE 50 HG23 -0.29 0.03 -0.12 -0.04 0.93 0.51 1fraA12 ILE 50 HD13 -0.99 -0.00 -0.02 -0.04 0.88 -0.17 1fraA12 LYS 51 H 0.08 0.40 0.36 -0.55 8.42 8.70 1fraA12 LYS 51 HA -0.00 0.08 0.80 -0.75 4.32 4.45 1fraA12 LYS 51 HB2 0.01 0.01 0.26 -0.04 1.87 2.10 1fraA12 LYS 51 HB3 0.01 -0.01 0.08 -0.04 1.79 1.82 1fraA12 LYS 51 HG2 0.06 0.05 0.28 -0.04 1.46 1.81 1fraA12 LYS 51 HG3 0.02 -0.06 0.09 -0.04 1.46 1.48 1fraA12 LYS 51 HD2 0.00 0.01 -0.39 -0.04 1.69 1.27 1fraA12 LYS 51 HD3 0.02 0.03 0.04 -0.04 1.68 1.72 1fraA12 LYS 51 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1fraA12 LYS 51 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1fraA12 LEU 52 H -0.00 0.20 0.20 -0.55 8.37 8.22 1fraA12 LEU 52 HA 0.04 0.20 0.92 -0.75 4.35 4.76 1fraA12 LEU 52 HB2 -0.01 0.02 -0.09 -0.04 1.64 1.53 1fraA12 LEU 52 HB3 -0.01 -0.00 0.09 -0.04 1.64 1.67 1fraA12 LEU 52 HG 0.03 -0.06 -0.43 -0.04 1.64 1.14 1fraA12 LEU 52 HD13 0.09 0.01 -0.20 -0.04 0.93 0.79 1fraA12 LEU 52 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.72 1fraA12 SER 53 H 0.08 0.39 0.18 -0.55 8.46 8.56 1fraA12 SER 53 HA 0.05 0.14 0.96 -0.75 4.49 4.89 1fraA12 SER 53 HB2 0.05 0.12 0.15 -0.04 3.95 4.22 1fraA12 SER 53 HB3 0.09 0.00 0.03 -0.04 3.93 4.01 1fraA12 CYS 54 H 0.05 0.20 0.16 -0.55 8.50 8.37 1fraA12 CYS 54 HA 0.10 0.34 1.19 -0.75 4.58 5.46 1fraA12 CYS 54 HB2 0.05 -0.01 0.13 -0.04 2.97 3.09 1fraA12 CYS 54 HB3 0.06 0.02 -0.01 -0.04 2.97 3.00 1fraA12 CYS 55 H 0.05 0.61 0.41 -0.55 8.50 9.02 1fraA12 CYS 55 HA 0.03 0.17 0.94 -0.75 4.58 4.96 1fraA12 CYS 55 HB2 0.02 -0.06 -0.04 -0.04 2.97 2.84 1fraA12 CYS 55 HB3 0.02 0.02 0.07 -0.04 2.97 3.05 1fraA12 GLU 56 H 0.01 0.17 0.11 -0.55 8.60 8.35 1fraA12 GLU 56 HA 0.01 0.19 0.94 -0.75 4.29 4.68 1fraA12 GLU 56 HB2 0.01 -0.03 0.24 -0.04 2.09 2.26 1fraA12 GLU 56 HB3 0.01 0.10 0.25 -0.04 1.99 2.30 1fraA12 GLU 56 HG2 0.02 -0.01 -0.18 -0.04 2.34 2.12 1fraA12 GLU 56 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1fraA12 SER 57 H -0.00 0.23 -0.37 -0.55 8.46 7.77 1fraA12 SER 57 HA -0.01 0.19 0.72 -0.75 4.49 4.63 1fraA12 SER 57 HB2 -0.00 -0.04 -0.10 -0.04 3.95 3.76 1fraA12 SER 57 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 1fraA12 GLU 58 H -0.02 0.10 0.11 -0.55 8.60 8.23 1fraA12 GLU 58 HA -0.07 -0.00 0.58 -0.75 4.29 4.04 1fraA12 GLU 58 HB2 -0.04 0.04 -0.01 -0.04 2.09 2.04 1fraA12 GLU 58 HB3 -0.07 -0.04 0.07 -0.04 1.99 1.90 1fraA12 GLU 58 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.30 1fraA12 GLU 58 HG3 -0.03 -0.01 0.11 -0.04 2.34 2.36 1fraA12 VAL 59 H -0.18 0.06 0.01 -0.55 8.24 7.59 1fraA12 VAL 59 HA -0.30 -0.15 0.26 -0.75 4.13 3.19 1fraA12 VAL 59 HB 0.01 0.01 0.05 -0.04 2.12 2.15 1fraA12 VAL 59 HG13 -0.79 -0.01 -0.08 -0.04 0.97 0.05 1fraA12 VAL 59 HG23 -0.05 0.04 -0.26 -0.04 0.95 0.64 1fraA12 CYS 60 H -0.06 0.13 -0.09 -0.55 8.50 7.93 1fraA12 CYS 60 HA 0.02 0.21 0.80 -0.75 4.58 4.85 1fraA12 CYS 60 HB2 0.01 -0.02 0.06 -0.04 2.97 2.98 1fraA12 CYS 60 HB3 -0.01 0.11 -0.18 -0.04 2.97 2.85 1fraA12 ASN 61 H 0.04 0.01 -0.29 -0.55 8.53 7.74 1fraA12 ASN 61 HA -0.20 0.18 0.74 -0.75 4.76 4.73 1fraA12 ASN 61 HB2 -0.23 0.09 0.08 -0.04 2.88 2.77 1fraA12 ASN 61 HB3 -0.10 0.08 -0.31 -0.04 2.79 2.42 1fraA12 ASN 61 HD21 -0.35 -0.13 0.27 -0.04 7.03 6.78 1fraA12 ASN 61 HD22 -0.17 -0.02 0.11 -0.04 7.74 7.62 1fraA12 ASN 62 H -0.30 0.16 -0.12 -0.55 8.53 7.73 1fraA12 ASN 62 HA -0.14 0.16 0.47 -0.75 4.76 4.51 1fraA12 ASN 62 HB2 -0.09 0.04 0.01 -0.04 2.88 2.79 1fraA12 ASN 62 HB3 -0.05 0.02 -0.08 -0.04 2.79 2.65 1fraA12 ASN 62 HD21 0.01 0.02 -0.03 -0.04 7.03 7.00 1fraA12 ASN 62 HD22 -0.04 0.02 -0.02 -0.04 7.74 7.66