============================================================================= 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 0.959 12.282 1.263 -99.200 -91.000 HIS 6 0.900 4.912 15.327 -0.404 -99.200 -91.000 TYR 25 0.840 11.220 8.622 5.388 -99.200 -91.000 HIS 26 0.900 6.659 14.255 9.366 -99.200 -91.000 TRP 29 1.040 16.103 18.571 10.374 -99.200 -91.000 TRP6 29 1.020 15.495 17.123 8.683 -99.200 -91.000 PHE 32 1.000 18.405 28.508 4.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fraA4 ARG 1 HA -0.03 -0.09 0.17 -0.75 4.34 3.63 1fraA4 ARG 1 HB2 -0.01 0.04 -0.04 -0.04 1.90 1.85 1fraA4 ARG 1 HB3 -0.02 -0.00 -0.15 -0.04 1.80 1.59 1fraA4 ARG 1 HG2 -0.04 0.07 -0.12 -0.04 1.67 1.54 1fraA4 ARG 1 HG3 -0.03 -0.09 -0.13 -0.04 1.67 1.38 1fraA4 ARG 1 HD2 -0.01 -0.02 -0.36 -0.04 3.22 2.80 1fraA4 ARG 1 HD3 -0.01 0.04 -0.38 -0.04 3.22 2.83 1fraA4 ILE 2 H -0.07 0.06 0.16 -0.55 8.25 7.86 1fraA4 ILE 2 HA -0.09 0.26 0.89 -0.75 4.18 4.48 1fraA4 ILE 2 HB -0.14 -0.12 0.03 -0.04 1.89 1.62 1fraA4 ILE 2 HG12 -0.08 0.06 -0.10 -0.04 1.49 1.33 1fraA4 ILE 2 HG13 -0.07 0.04 -0.44 -0.04 1.21 0.70 1fraA4 ILE 2 HG23 -0.30 -0.03 -0.18 -0.04 0.93 0.38 1fraA4 ILE 2 HD13 -0.08 0.00 -0.10 -0.04 0.88 0.66 1fraA4 CYS 3 H -0.17 0.40 0.12 -0.55 8.50 8.29 1fraA4 CYS 3 HA -0.24 -0.11 0.73 -0.75 4.58 4.21 1fraA4 CYS 3 HB2 -0.08 0.08 -0.08 -0.04 2.97 2.85 1fraA4 CYS 3 HB3 -0.12 0.07 -0.15 -0.04 2.97 2.72 1fraA4 PHE 4 H -0.27 -0.00 0.18 -0.55 8.34 7.70 1fraA4 PHE 4 HA 0.04 0.16 0.63 -0.75 4.62 4.70 1fraA4 PHE 4 HB2 -0.22 0.21 0.26 -0.04 3.15 3.36 1fraA4 PHE 4 HB3 -0.64 -0.04 0.10 -0.04 3.06 2.45 1fraA4 PHE 4 HD2 0.19 0.08 -0.16 -0.04 7.28 7.35 1fraA4 PHE 4 HE2 0.01 0.05 -0.19 -0.04 7.38 7.21 1fraA4 PHE 4 HZ 0.01 0.03 -0.10 -0.04 7.32 7.22 1fraA4 ASN 5 H 0.24 0.44 0.23 -0.55 8.53 8.89 1fraA4 ASN 5 HA -0.08 0.32 0.75 -0.75 4.76 4.99 1fraA4 ASN 5 HB2 0.05 0.03 0.23 -0.04 2.88 3.14 1fraA4 ASN 5 HB3 0.02 0.01 -0.04 -0.04 2.79 2.73 1fraA4 ASN 5 HD21 0.07 0.02 0.04 -0.04 7.03 7.11 1fraA4 ASN 5 HD22 0.08 -0.03 -0.10 -0.04 7.74 7.65 1fraA4 HIS 6 H -0.78 0.05 -0.12 -0.55 8.41 7.01 1fraA4 HIS 6 HA 0.03 0.23 0.88 -0.75 4.63 5.02 1fraA4 HIS 6 HB2 -0.01 -0.09 0.11 -0.04 3.26 3.23 1fraA4 HIS 6 HB3 0.02 0.05 0.00 -0.04 3.20 3.23 1fraA4 HIS 6 HD2 0.11 0.05 0.09 -0.04 6.97 7.18 1fraA4 HIS 6 HE1 -0.46 0.04 0.05 -0.04 7.75 7.33 1fraA4 GLN 7 H 0.15 0.20 0.07 -0.55 8.47 8.34 1fraA4 GLN 7 HA 0.00 0.27 0.62 -0.75 4.36 4.50 1fraA4 GLN 7 HB2 0.04 0.14 0.01 -0.04 2.15 2.30 1fraA4 GLN 7 HB3 0.04 -0.09 -0.10 -0.04 2.02 1.83 1fraA4 GLN 7 HG2 -0.02 -0.08 -0.22 -0.04 2.40 2.04 1fraA4 GLN 7 HG3 -0.05 -0.02 0.08 -0.04 2.39 2.37 1fraA4 GLN 7 HE21 0.09 -0.02 -0.07 -0.04 6.97 6.93 1fraA4 GLN 7 HE22 0.05 -0.00 -0.07 -0.04 7.69 7.62 1fraA4 SER 8 H -0.03 0.23 0.22 -0.55 8.46 8.34 1fraA4 SER 8 HA -0.06 0.06 0.35 -0.75 4.49 4.09 1fraA4 SER 8 HB2 -0.06 -0.07 -0.22 -0.04 3.95 3.56 1fraA4 SER 8 HB3 -0.03 0.23 0.14 -0.04 3.93 4.22 1fraA4 SER 9 H -0.04 0.10 0.15 -0.55 8.46 8.12 1fraA4 SER 9 HA -0.05 0.12 0.74 -0.75 4.49 4.55 1fraA4 SER 9 HB2 -0.05 0.01 0.07 -0.04 3.95 3.94 1fraA4 SER 9 HB3 -0.04 -0.03 0.21 -0.04 3.93 4.03 1fraA4 GLN 10 H -0.06 0.31 0.14 -0.55 8.47 8.32 1fraA4 GLN 10 HA -0.05 0.12 0.56 -0.75 4.36 4.24 1fraA4 GLN 10 HB2 -0.02 0.00 0.02 -0.04 2.15 2.11 1fraA4 GLN 10 HB3 -0.01 0.11 -0.39 -0.04 2.02 1.69 1fraA4 GLN 10 HG2 0.05 0.02 -0.09 -0.04 2.40 2.34 1fraA4 GLN 10 HG3 -0.02 -0.03 -0.11 -0.04 2.39 2.19 1fraA4 GLN 10 HE21 -0.00 0.05 -0.11 -0.04 6.97 6.87 1fraA4 GLN 10 HE22 0.02 0.00 -0.07 -0.04 7.69 7.60 1fraA4 PRO 11 HA -0.11 -0.01 0.35 -0.51 4.44 4.16 1fraA4 PRO 11 HB2 -0.06 0.03 0.14 -0.04 2.28 2.34 1fraA4 PRO 11 HB3 -0.06 0.03 0.09 -0.04 2.02 2.05 1fraA4 PRO 11 HG2 -0.03 0.04 0.09 -0.04 2.03 2.08 1fraA4 PRO 11 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 1fraA4 PRO 11 HD2 -0.04 0.12 0.18 -0.04 3.68 3.90 1fraA4 PRO 11 HD3 -0.05 0.13 0.15 -0.04 3.65 3.84 1fraA4 GLN 12 H -0.25 0.06 0.33 -0.55 8.47 8.07 1fraA4 GLN 12 HA -1.54 -0.06 0.40 -0.75 4.36 2.41 1fraA4 GLN 12 HB2 -0.60 -0.02 0.05 -0.04 2.15 1.54 1fraA4 GLN 12 HB3 -0.41 0.04 0.19 -0.04 2.02 1.81 1fraA4 GLN 12 HG2 -0.14 -0.05 0.10 -0.04 2.40 2.27 1fraA4 GLN 12 HG3 0.02 -0.02 -0.14 -0.04 2.39 2.21 1fraA4 GLN 12 HE21 -0.11 -0.02 -0.07 -0.04 6.97 6.72 1fraA4 GLN 12 HE22 -0.13 0.00 -0.03 -0.04 7.69 7.48 1fraA4 THR 13 H -0.56 0.05 0.21 -0.55 8.28 7.43 1fraA4 THR 13 HA 0.06 0.19 0.89 -0.75 4.39 4.76 1fraA4 THR 13 HB 0.09 0.02 -0.03 -0.04 4.32 4.37 1fraA4 THR 13 HG23 0.00 0.04 -0.06 -0.04 1.22 1.16 1fraA4 THR 14 H 0.08 0.22 0.15 -0.55 8.28 8.18 1fraA4 THR 14 HA 0.04 0.13 0.97 -0.75 4.39 4.78 1fraA4 THR 14 HB -0.15 -0.02 -0.15 -0.04 4.32 3.96 1fraA4 THR 14 HG23 -0.19 -0.02 -0.37 -0.04 1.22 0.60 1fraA4 LYS 15 H -0.05 0.56 0.21 -0.55 8.42 8.59 1fraA4 LYS 15 HA -0.00 0.13 0.96 -0.75 4.32 4.65 1fraA4 LYS 15 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 1fraA4 LYS 15 HB3 0.00 0.07 -0.05 -0.04 1.79 1.77 1fraA4 LYS 15 HG2 0.02 0.02 0.07 -0.04 1.46 1.52 1fraA4 LYS 15 HG3 0.03 -0.01 -0.10 -0.04 1.46 1.34 1fraA4 LYS 15 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1fraA4 LYS 15 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 1fraA4 LYS 15 HE2 0.02 0.03 0.01 -0.04 2.99 3.02 1fraA4 LYS 15 HE3 0.04 -0.01 0.03 -0.04 2.99 3.00 1fraA4 THR 16 H -0.01 0.12 0.14 -0.55 8.28 7.97 1fraA4 THR 16 HA -0.04 0.07 0.65 -0.75 4.39 4.32 1fraA4 THR 16 HB -0.02 -0.08 0.15 -0.04 4.32 4.32 1fraA4 THR 16 HG23 -0.01 0.05 -0.14 -0.04 1.22 1.08 1fraA4 CYS 17 H -0.03 0.37 0.13 -0.55 8.50 8.42 1fraA4 CYS 17 HA 0.00 -0.06 0.42 -0.75 4.58 4.19 1fraA4 CYS 17 HB2 -0.01 0.04 0.01 -0.04 2.97 2.97 1fraA4 CYS 17 HB3 0.00 0.39 -0.05 -0.04 2.97 3.28 1fraA4 SER 18 H 0.01 0.01 0.19 -0.55 8.46 8.13 1fraA4 SER 18 HA 0.00 0.13 0.62 -0.75 4.49 4.49 1fraA4 SER 18 HB2 0.01 0.07 0.04 -0.04 3.95 4.03 1fraA4 SER 18 HB3 0.01 -0.03 0.12 -0.04 3.93 4.00 1fraA4 PRO 19 HA 0.00 0.08 0.31 -0.51 4.44 4.32 1fraA4 PRO 19 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 1fraA4 PRO 19 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1fraA4 PRO 19 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1fraA4 PRO 19 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1fraA4 PRO 19 HD2 0.01 0.08 0.22 -0.04 3.68 3.94 1fraA4 PRO 19 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 1fraA4 GLY 20 H 0.00 0.13 0.04 -0.55 8.43 8.06 1fraA4 GLY 20 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 1fraA4 GLY 20 HA3 0.01 0.12 0.49 -0.51 4.01 4.11 1fraA4 GLU 21 H 0.01 0.65 -1.21 -0.55 8.60 7.51 1fraA4 GLU 21 HA 0.02 -0.02 0.56 -0.75 4.29 4.09 1fraA4 GLU 21 HB2 0.02 0.10 0.04 -0.04 2.09 2.21 1fraA4 GLU 21 HB3 0.02 -0.09 0.13 -0.04 1.99 2.01 1fraA4 GLU 21 HG2 0.05 -0.00 -0.30 -0.04 2.34 2.05 1fraA4 GLU 21 HG3 0.05 -0.12 -0.14 -0.04 2.34 2.09 1fraA4 SER 22 H 0.02 0.23 0.10 -0.55 8.46 8.26 1fraA4 SER 22 HA 0.01 0.25 0.75 -0.75 4.49 4.75 1fraA4 SER 22 HB2 0.01 0.01 0.10 -0.04 3.95 4.02 1fraA4 SER 22 HB3 0.01 0.00 -0.14 -0.04 3.93 3.76 1fraA4 SER 23 H 0.03 0.17 -0.20 -0.55 8.46 7.91 1fraA4 SER 23 HA 0.02 0.16 0.52 -0.75 4.49 4.44 1fraA4 SER 23 HB2 0.03 0.07 -0.03 -0.04 3.95 3.98 1fraA4 SER 23 HB3 0.03 -0.10 -0.24 -0.04 3.93 3.59 1fraA4 CYS 24 H 0.03 0.51 0.27 -0.55 8.50 8.76 1fraA4 CYS 24 HA 0.03 0.17 0.90 -0.75 4.58 4.93 1fraA4 CYS 24 HB2 0.01 0.15 0.23 -0.04 2.97 3.31 1fraA4 CYS 24 HB3 -0.03 -0.05 0.02 -0.04 2.97 2.87 1fraA4 TYR 25 H -0.12 0.67 0.36 -0.55 8.29 8.65 1fraA4 TYR 25 HA 0.06 0.15 0.84 -0.75 4.56 4.86 1fraA4 TYR 25 HB2 0.04 0.01 -0.15 -0.04 3.06 2.92 1fraA4 TYR 25 HB3 0.03 -0.13 -0.35 -0.04 2.98 2.49 1fraA4 TYR 25 HD2 0.05 -0.09 -0.76 -0.04 7.15 6.31 1fraA4 TYR 25 HE2 0.07 0.01 -0.43 -0.04 6.85 6.45 1fraA4 HIS 26 H 0.23 0.46 0.15 -0.55 8.41 8.70 1fraA4 HIS 26 HA -0.04 0.19 1.07 -0.75 4.63 5.10 1fraA4 HIS 26 HB2 0.01 -0.02 0.15 -0.04 3.26 3.37 1fraA4 HIS 26 HB3 0.06 0.04 0.32 -0.04 3.20 3.58 1fraA4 HIS 26 HD2 0.02 0.27 -0.08 -0.04 6.97 7.14 1fraA4 HIS 26 HE1 0.01 -0.00 -0.08 -0.04 7.75 7.63 1fraA4 LYS 27 H 0.31 0.69 0.23 -0.55 8.42 9.10 1fraA4 LYS 27 HA 0.13 0.20 0.89 -0.75 4.32 4.78 1fraA4 LYS 27 HB2 0.44 0.00 -0.10 -0.04 1.87 2.18 1fraA4 LYS 27 HB3 0.49 -0.13 0.14 -0.04 1.79 2.25 1fraA4 LYS 27 HG2 0.20 -0.04 -0.18 -0.04 1.46 1.40 1fraA4 LYS 27 HG3 0.08 0.02 -0.15 -0.04 1.46 1.36 1fraA4 LYS 27 HD2 -0.06 0.09 -0.18 -0.04 1.69 1.50 1fraA4 LYS 27 HD3 0.15 -0.01 -0.12 -0.04 1.68 1.66 1fraA4 LYS 27 HE2 -0.14 0.02 -0.08 -0.04 2.99 2.75 1fraA4 LYS 27 HE3 -0.58 -0.05 -0.11 -0.04 2.99 2.21 1fraA4 GLN 28 H 0.04 0.70 0.36 -0.55 8.47 9.02 1fraA4 GLN 28 HA -0.02 0.28 1.11 -0.75 4.36 4.97 1fraA4 GLN 28 HB2 -0.35 -0.03 -0.08 -0.04 2.15 1.65 1fraA4 GLN 28 HB3 -0.18 0.02 0.13 -0.04 2.02 1.95 1fraA4 GLN 28 HG2 -0.00 -0.08 -0.22 -0.04 2.40 2.06 1fraA4 GLN 28 HG3 -0.07 0.09 -0.02 -0.04 2.39 2.34 1fraA4 GLN 28 HE21 0.03 0.01 -0.04 -0.04 6.97 6.92 1fraA4 GLN 28 HE22 0.09 -0.02 -0.05 -0.04 7.69 7.67 1fraA4 TRP 29 H -0.26 0.71 0.28 -0.55 7.97 8.15 1fraA4 TRP 29 HA -0.02 0.01 0.59 -0.75 4.62 4.45 1fraA4 TRP 29 HB2 -0.01 0.04 0.09 -0.04 3.23 3.32 1fraA4 TRP 29 HB3 -0.02 0.02 -0.26 -0.04 3.23 2.94 1fraA4 TRP 29 HD1 0.01 0.32 -0.24 -0.04 7.22 7.28 1fraA4 TRP 29 HE1 0.03 -0.05 -0.09 -0.04 10.20 10.05 1fraA4 TRP 29 HE3 -0.01 -0.09 -0.58 -0.04 7.59 6.86 1fraA4 TRP 29 HZ2 0.03 -0.01 -0.08 -0.04 7.44 7.34 1fraA4 TRP 29 HZ3 0.04 0.03 -0.20 -0.04 7.13 6.96 1fraA4 TRP 29 HH2 0.04 0.02 -0.10 -0.04 7.19 7.11 1fraA4 SER 30 H 0.12 0.11 0.16 -0.55 8.46 8.31 1fraA4 SER 30 HA -0.11 0.11 0.37 -0.75 4.49 4.11 1fraA4 SER 30 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 1fraA4 SER 30 HB3 0.06 0.02 0.02 -0.04 3.93 3.99 1fraA4 ASP 31 H -0.06 0.28 0.26 -0.55 8.40 8.33 1fraA4 ASP 31 HA 0.13 0.12 0.43 -0.75 4.63 4.56 1fraA4 ASP 31 HB2 0.07 0.18 -0.42 -0.04 2.71 2.50 1fraA4 ASP 31 HB3 0.07 -0.13 0.05 -0.04 2.70 2.66 1fraA4 PHE 32 H 0.23 0.16 0.13 -0.55 8.34 8.31 1fraA4 PHE 32 HA 0.01 0.09 0.37 -0.75 4.62 4.34 1fraA4 PHE 32 HB2 0.03 0.05 0.14 -0.04 3.15 3.32 1fraA4 PHE 32 HB3 0.03 -0.05 0.20 -0.04 3.06 3.19 1fraA4 PHE 32 HD2 0.01 -0.02 -0.00 -0.04 7.28 7.22 1fraA4 PHE 32 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1fraA4 PHE 32 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 1fraA4 ARG 33 H -0.21 0.06 -0.05 -0.55 8.46 7.71 1fraA4 ARG 33 HA -0.96 0.07 0.36 -0.75 4.34 3.05 1fraA4 ARG 33 HB2 -0.22 -0.05 0.00 -0.04 1.90 1.59 1fraA4 ARG 33 HB3 -0.26 0.03 -0.16 -0.04 1.80 1.38 1fraA4 ARG 33 HG2 -0.39 0.04 0.04 -0.04 1.67 1.31 1fraA4 ARG 33 HG3 -0.37 -0.04 0.02 -0.04 1.67 1.24 1fraA4 ARG 33 HD2 0.04 0.00 -0.02 -0.04 3.22 3.20 1fraA4 ARG 33 HD3 -0.09 -0.01 -0.05 -0.04 3.22 3.02 1fraA4 GLY 34 H -0.18 -0.04 -0.64 -0.55 8.43 7.02 1fraA4 GLY 34 HA2 -0.10 0.11 0.31 -0.51 4.01 3.82 1fraA4 GLY 34 HA3 -0.14 0.17 0.88 -0.51 4.01 4.41 1fraA4 THR 35 H -0.11 0.19 0.07 -0.55 8.28 7.88 1fraA4 THR 35 HA -0.15 0.01 0.30 -0.75 4.39 3.79 1fraA4 THR 35 HB -0.09 0.01 0.16 -0.04 4.32 4.36 1fraA4 THR 35 HG23 -0.07 0.03 -0.11 -0.04 1.22 1.03 1fraA4 ILE 36 H -0.44 0.49 0.40 -0.55 8.25 8.15 1fraA4 ILE 36 HA -0.35 0.01 0.49 -0.75 4.18 3.58 1fraA4 ILE 36 HB -1.16 0.30 0.22 -0.04 1.89 1.21 1fraA4 ILE 36 HG12 -0.27 0.00 -0.03 -0.04 1.49 1.15 1fraA4 ILE 36 HG13 -0.28 -0.06 -0.13 -0.04 1.21 0.69 1fraA4 ILE 36 HG23 -1.71 -0.03 -0.18 -0.04 0.93 -1.03 1fraA4 ILE 36 HD13 -0.07 -0.02 -0.03 -0.04 0.88 0.71 1fraA4 ILE 37 H -0.25 0.09 0.14 -0.55 8.25 7.68 1fraA4 ILE 37 HA -0.12 0.33 1.10 -0.75 4.18 4.73 1fraA4 ILE 37 HB -0.03 -0.19 0.18 -0.04 1.89 1.81 1fraA4 ILE 37 HG12 0.22 -0.02 -0.08 -0.04 1.49 1.57 1fraA4 ILE 37 HG13 -0.08 0.10 -0.64 -0.04 1.21 0.55 1fraA4 ILE 37 HG23 0.20 0.03 -0.21 -0.04 0.93 0.91 1fraA4 ILE 37 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 1fraA4 GLU 38 H 0.17 0.69 0.33 -0.55 8.60 9.24 1fraA4 GLU 38 HA 0.12 0.20 0.93 -0.75 4.29 4.78 1fraA4 GLU 38 HB2 0.57 -0.04 0.09 -0.04 2.09 2.67 1fraA4 GLU 38 HB3 0.41 0.01 -0.04 -0.04 1.99 2.34 1fraA4 GLU 38 HG2 0.24 -0.06 -0.03 -0.04 2.34 2.45 1fraA4 GLU 38 HG3 0.31 -0.02 -0.02 -0.04 2.34 2.58 1fraA4 ARG 39 H 0.06 0.31 0.26 -0.55 8.46 8.54 1fraA4 ARG 39 HA -0.43 0.17 0.87 -0.75 4.34 4.20 1fraA4 ARG 39 HB2 -0.25 0.12 0.08 -0.04 1.90 1.80 1fraA4 ARG 39 HB3 -0.10 -0.08 -0.10 -0.04 1.80 1.48 1fraA4 ARG 39 HG2 -0.08 0.01 -0.34 -0.04 1.67 1.22 1fraA4 ARG 39 HG3 -0.19 0.06 -0.06 -0.04 1.67 1.45 1fraA4 ARG 39 HD2 -0.91 -0.33 -0.22 -0.04 3.22 1.71 1fraA4 ARG 39 HD3 -0.41 0.13 -0.12 -0.04 3.22 2.78 1fraA4 GLY 40 H -0.85 0.27 0.37 -0.55 8.43 7.68 1fraA4 GLY 40 HA2 -0.16 0.16 0.31 -0.51 4.01 3.81 1fraA4 GLY 40 HA3 -0.05 0.14 0.71 -0.51 4.01 4.30 1fraA4 CYS 41 H 0.09 0.17 0.14 -0.55 8.50 8.36 1fraA4 CYS 41 HA 0.12 0.13 0.98 -0.75 4.58 5.06 1fraA4 CYS 41 HB2 0.02 -0.00 -0.02 -0.04 2.97 2.92 1fraA4 CYS 41 HB3 0.06 -0.01 0.07 -0.04 2.97 3.05 1fraA4 GLY 42 H 0.15 0.42 0.13 -0.55 8.43 8.58 1fraA4 GLY 42 HA2 0.05 -0.04 0.26 -0.51 4.01 3.76 1fraA4 GLY 42 HA3 0.05 0.17 0.67 -0.51 4.01 4.38 1fraA4 CYS 43 H 0.07 0.01 -0.10 -0.55 8.50 7.94 1fraA4 CYS 43 HA -0.11 0.01 0.13 -0.75 4.58 3.85 1fraA4 CYS 43 HB2 0.02 -0.09 0.04 -0.04 2.97 2.90 1fraA4 CYS 43 HB3 -0.03 0.04 0.02 -0.04 2.97 2.96 1fraA4 PRO 44 HA -0.14 0.05 0.50 -0.51 4.44 4.35 1fraA4 PRO 44 HB2 -0.19 0.11 -0.03 -0.04 2.28 2.13 1fraA4 PRO 44 HB3 -0.18 -0.00 0.09 -0.04 2.02 1.88 1fraA4 PRO 44 HG2 -0.58 -0.02 -0.11 -0.04 2.03 1.28 1fraA4 PRO 44 HG3 -0.64 0.05 -0.09 -0.04 2.03 1.30 1fraA4 PRO 44 HD2 -0.84 -0.03 -0.05 -0.04 3.68 2.71 1fraA4 PRO 44 HD3 -1.11 0.14 -0.37 -0.04 3.65 2.27 1fraA4 THR 45 H -0.10 0.05 0.12 -0.55 8.28 7.80 1fraA4 THR 45 HA -0.08 0.09 0.45 -0.75 4.39 4.09 1fraA4 THR 45 HB -0.06 0.00 0.09 -0.04 4.32 4.31 1fraA4 THR 45 HG23 -0.07 -0.01 -0.03 -0.04 1.22 1.08 1fraA4 VAL 46 H -0.08 0.14 0.12 -0.55 8.24 7.87 1fraA4 VAL 46 HA -0.15 0.16 0.65 -0.75 4.13 4.03 1fraA4 VAL 46 HB -0.19 -0.11 0.08 -0.04 2.12 1.86 1fraA4 VAL 46 HG13 -0.11 0.08 -0.41 -0.04 0.97 0.49 1fraA4 VAL 46 HG23 -0.08 0.01 -0.18 -0.04 0.95 0.66 1fraA4 LYS 47 H -0.20 0.14 0.12 -0.55 8.42 7.93 1fraA4 LYS 47 HA -0.09 0.24 0.92 -0.75 4.32 4.64 1fraA4 LYS 47 HB2 -0.20 -0.06 0.04 -0.04 1.87 1.61 1fraA4 LYS 47 HB3 -0.12 0.09 -0.08 -0.04 1.79 1.64 1fraA4 LYS 47 HG2 -0.08 0.03 0.04 -0.04 1.46 1.42 1fraA4 LYS 47 HG3 -0.10 0.03 -0.17 -0.04 1.46 1.17 1fraA4 LYS 47 HD2 -0.10 0.01 -0.03 -0.04 1.69 1.52 1fraA4 LYS 47 HD3 -0.07 -0.00 -0.03 -0.04 1.68 1.53 1fraA4 LYS 47 HE2 -0.16 -0.04 -0.11 -0.04 2.99 2.64 1fraA4 LYS 47 HE3 -0.16 -0.01 -0.05 -0.04 2.99 2.73 1fraA4 PRO 48 HA -0.04 0.03 0.41 -0.51 4.44 4.32 1fraA4 PRO 48 HB2 -0.03 0.03 0.10 -0.04 2.28 2.34 1fraA4 PRO 48 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 1fraA4 PRO 48 HG2 -0.03 0.03 0.12 -0.04 2.03 2.11 1fraA4 PRO 48 HG3 -0.03 0.05 0.11 -0.04 2.03 2.11 1fraA4 PRO 48 HD2 -0.06 0.09 0.22 -0.04 3.68 3.89 1fraA4 PRO 48 HD3 -0.05 0.18 0.20 -0.04 3.65 3.94 1fraA4 GLY 49 H -0.04 0.20 0.19 -0.55 8.43 8.24 1fraA4 GLY 49 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.83 1fraA4 GLY 49 HA3 -0.03 0.17 0.79 -0.51 4.01 4.43 1fraA4 ILE 50 H -0.11 0.37 -0.03 -0.55 8.25 7.94 1fraA4 ILE 50 HA 0.03 0.05 0.53 -0.75 4.18 4.03 1fraA4 ILE 50 HB -0.20 -0.02 0.08 -0.04 1.89 1.71 1fraA4 ILE 50 HG12 -0.51 0.02 -0.04 -0.04 1.49 0.92 1fraA4 ILE 50 HG13 -0.28 0.06 -0.00 -0.04 1.21 0.95 1fraA4 ILE 50 HG23 -0.28 0.03 -0.14 -0.04 0.93 0.49 1fraA4 ILE 50 HD13 -0.88 -0.01 -0.03 -0.04 0.88 -0.07 1fraA4 LYS 51 H 0.12 0.41 0.34 -0.55 8.42 8.73 1fraA4 LYS 51 HA 0.02 0.09 0.81 -0.75 4.32 4.48 1fraA4 LYS 51 HB2 0.04 0.11 0.33 -0.04 1.87 2.31 1fraA4 LYS 51 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 1fraA4 LYS 51 HG2 0.03 -0.03 0.03 -0.04 1.46 1.45 1fraA4 LYS 51 HG3 0.04 0.09 -0.08 -0.04 1.46 1.46 1fraA4 LYS 51 HD2 0.08 0.05 0.15 -0.04 1.69 1.93 1fraA4 LYS 51 HD3 0.04 -0.05 0.05 -0.04 1.68 1.68 1fraA4 LYS 51 HE2 0.04 -0.07 0.05 -0.04 2.99 2.97 1fraA4 LYS 51 HE3 0.03 -0.02 0.04 -0.04 2.99 2.99 1fraA4 LEU 52 H 0.01 0.22 0.15 -0.55 8.37 8.21 1fraA4 LEU 52 HA 0.05 0.34 1.00 -0.75 4.35 4.99 1fraA4 LEU 52 HB2 0.01 -0.01 -0.16 -0.04 1.64 1.43 1fraA4 LEU 52 HB3 0.00 -0.01 0.09 -0.04 1.64 1.68 1fraA4 LEU 52 HG 0.06 -0.07 -0.41 -0.04 1.64 1.18 1fraA4 LEU 52 HD13 0.17 -0.02 -0.32 -0.04 0.93 0.72 1fraA4 LEU 52 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.63 1fraA4 SER 53 H 0.08 0.51 0.25 -0.55 8.46 8.75 1fraA4 SER 53 HA 0.05 0.14 0.99 -0.75 4.49 4.92 1fraA4 SER 53 HB2 0.05 0.01 0.04 -0.04 3.95 4.01 1fraA4 SER 53 HB3 0.07 0.02 0.13 -0.04 3.93 4.11 1fraA4 CYS 54 H 0.06 0.17 0.19 -0.55 8.50 8.37 1fraA4 CYS 54 HA 0.10 0.24 1.04 -0.75 4.58 5.21 1fraA4 CYS 54 HB2 0.06 -0.04 0.11 -0.04 2.97 3.06 1fraA4 CYS 54 HB3 0.06 -0.04 -0.04 -0.04 2.97 2.91 1fraA4 CYS 55 H 0.06 0.41 0.28 -0.55 8.50 8.70 1fraA4 CYS 55 HA 0.03 0.15 0.90 -0.75 4.58 4.90 1fraA4 CYS 55 HB2 0.02 -0.06 0.04 -0.04 2.97 2.93 1fraA4 CYS 55 HB3 0.03 0.04 0.08 -0.04 2.97 3.08 1fraA4 GLU 56 H 0.02 0.20 0.14 -0.55 8.60 8.41 1fraA4 GLU 56 HA 0.01 0.13 0.62 -0.75 4.29 4.31 1fraA4 GLU 56 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 1fraA4 GLU 56 HB3 0.01 0.08 0.25 -0.04 1.99 2.29 1fraA4 GLU 56 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 1fraA4 GLU 56 HG3 0.02 -0.03 0.10 -0.04 2.34 2.38 1fraA4 SER 57 H 0.01 0.06 -1.18 -0.55 8.46 6.80 1fraA4 SER 57 HA -0.00 0.15 0.87 -0.75 4.49 4.75 1fraA4 SER 57 HB2 0.01 -0.06 -0.07 -0.04 3.95 3.79 1fraA4 SER 57 HB3 0.01 0.03 -0.06 -0.04 3.93 3.87 1fraA4 GLU 58 H -0.02 0.09 0.11 -0.55 8.60 8.24 1fraA4 GLU 58 HA -0.06 0.08 0.49 -0.75 4.29 4.05 1fraA4 GLU 58 HB2 -0.07 -0.01 0.05 -0.04 2.09 2.01 1fraA4 GLU 58 HB3 -0.04 0.02 0.15 -0.04 1.99 2.07 1fraA4 GLU 58 HG2 -0.02 0.00 0.11 -0.04 2.34 2.39 1fraA4 GLU 58 HG3 -0.02 0.04 -0.04 -0.04 2.34 2.29 1fraA4 VAL 59 H -0.16 0.21 0.03 -0.55 8.24 7.77 1fraA4 VAL 59 HA -0.31 -0.17 0.30 -0.75 4.13 3.20 1fraA4 VAL 59 HB 0.09 0.01 0.03 -0.04 2.12 2.21 1fraA4 VAL 59 HG13 -0.56 -0.01 -0.09 -0.04 0.97 0.26 1fraA4 VAL 59 HG23 -0.03 0.05 -0.31 -0.04 0.95 0.62 1fraA4 CYS 60 H -0.03 0.05 0.02 -0.55 8.50 7.99 1fraA4 CYS 60 HA 0.04 0.20 0.73 -0.75 4.58 4.80 1fraA4 CYS 60 HB2 0.02 -0.03 0.08 -0.04 2.97 3.01 1fraA4 CYS 60 HB3 0.01 0.25 -0.28 -0.04 2.97 2.91 1fraA4 ASN 61 H 0.14 0.04 -0.09 -0.55 8.53 8.06 1fraA4 ASN 61 HA -0.18 0.18 0.74 -0.75 4.76 4.73 1fraA4 ASN 61 HB2 -0.13 0.07 0.09 -0.04 2.88 2.87 1fraA4 ASN 61 HB3 -0.04 0.07 -0.31 -0.04 2.79 2.47 1fraA4 ASN 61 HD21 -0.30 -0.12 0.29 -0.04 7.03 6.85 1fraA4 ASN 61 HD22 -0.16 0.02 0.11 -0.04 7.74 7.67 1fraA4 ASN 62 H -0.30 0.22 -0.11 -0.55 8.53 7.80 1fraA4 ASN 62 HA -0.27 0.17 0.46 -0.75 4.76 4.37 1fraA4 ASN 62 HB2 -0.17 0.03 0.02 -0.04 2.88 2.72 1fraA4 ASN 62 HB3 -0.18 0.04 0.02 -0.04 2.79 2.62 1fraA4 ASN 62 HD21 -0.10 0.02 -0.09 -0.04 7.03 6.82 1fraA4 ASN 62 HD22 -0.17 0.02 -0.04 -0.04 7.74 7.50