============================================================================= 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 0.828 12.094 2.040 -99.200 -91.000 HIS 6 0.900 4.380 15.387 -0.373 -99.200 -91.000 TYR 25 0.840 11.268 8.486 5.146 -99.200 -91.000 HIS 26 0.900 6.942 14.181 9.024 -99.200 -91.000 TRP 29 1.040 16.456 18.341 10.048 -99.200 -91.000 TRP6 29 1.020 16.010 16.824 8.361 -99.200 -91.000 PHE 32 1.000 20.778 26.881 5.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fraA9 ARG 1 HA -0.03 -0.18 0.12 -0.75 4.34 3.50 1fraA9 ARG 1 HB2 -0.01 -0.06 -0.19 -0.04 1.90 1.60 1fraA9 ARG 1 HB3 -0.01 0.06 -0.43 -0.04 1.80 1.38 1fraA9 ARG 1 HG2 -0.00 -0.04 -0.09 -0.04 1.67 1.49 1fraA9 ARG 1 HG3 0.00 0.16 -0.28 -0.04 1.67 1.51 1fraA9 ARG 1 HD2 -0.01 -0.15 -0.33 -0.04 3.22 2.69 1fraA9 ARG 1 HD3 -0.01 -0.04 -0.07 -0.04 3.22 3.06 1fraA9 ILE 2 H -0.06 -0.04 0.12 -0.55 8.25 7.72 1fraA9 ILE 2 HA -0.09 0.32 0.76 -0.75 4.18 4.43 1fraA9 ILE 2 HB -0.14 -0.08 0.09 -0.04 1.89 1.72 1fraA9 ILE 2 HG12 -0.08 -0.01 -0.26 -0.04 1.49 1.10 1fraA9 ILE 2 HG13 -0.06 0.07 -0.14 -0.04 1.21 1.04 1fraA9 ILE 2 HG23 -0.32 -0.05 -0.24 -0.04 0.93 0.29 1fraA9 ILE 2 HD13 -0.08 0.00 -0.10 -0.04 0.88 0.67 1fraA9 CYS 3 H -0.16 0.42 0.20 -0.55 8.50 8.41 1fraA9 CYS 3 HA -0.23 -0.11 0.76 -0.75 4.58 4.25 1fraA9 CYS 3 HB2 -0.07 -0.07 -0.22 -0.04 2.97 2.58 1fraA9 CYS 3 HB3 -0.09 0.07 -0.04 -0.04 2.97 2.87 1fraA9 PHE 4 H -0.24 -0.04 0.13 -0.55 8.34 7.64 1fraA9 PHE 4 HA 0.04 0.18 0.59 -0.75 4.62 4.68 1fraA9 PHE 4 HB2 -0.23 -0.03 -0.05 -0.04 3.15 2.80 1fraA9 PHE 4 HB3 -0.51 0.02 -0.04 -0.04 3.06 2.50 1fraA9 PHE 4 HD2 0.17 -0.10 -0.01 -0.04 7.28 7.30 1fraA9 PHE 4 HE2 0.01 0.08 -0.12 -0.04 7.38 7.30 1fraA9 PHE 4 HZ 0.00 0.08 -0.07 -0.04 7.32 7.30 1fraA9 ASN 5 H 0.21 0.47 0.23 -0.55 8.53 8.89 1fraA9 ASN 5 HA -0.09 0.35 0.69 -0.75 4.76 4.96 1fraA9 ASN 5 HB2 0.04 0.03 0.24 -0.04 2.88 3.15 1fraA9 ASN 5 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.73 1fraA9 ASN 5 HD21 0.06 0.03 0.03 -0.04 7.03 7.11 1fraA9 ASN 5 HD22 0.07 -0.04 -0.17 -0.04 7.74 7.56 1fraA9 HIS 6 H -0.79 0.02 -0.13 -0.55 8.41 6.97 1fraA9 HIS 6 HA 0.02 0.24 0.88 -0.75 4.63 5.02 1fraA9 HIS 6 HB2 -0.01 -0.11 0.14 -0.04 3.26 3.24 1fraA9 HIS 6 HB3 0.01 0.08 0.05 -0.04 3.20 3.30 1fraA9 HIS 6 HD2 -0.08 0.09 -0.08 -0.04 6.97 6.85 1fraA9 HIS 6 HE1 0.73 0.05 0.06 -0.04 7.75 8.55 1fraA9 GLN 7 H 0.14 0.19 0.09 -0.55 8.47 8.35 1fraA9 GLN 7 HA -0.02 0.32 0.66 -0.75 4.36 4.57 1fraA9 GLN 7 HB2 0.03 -0.06 -0.24 -0.04 2.15 1.84 1fraA9 GLN 7 HB3 -0.01 -0.04 -0.08 -0.04 2.02 1.85 1fraA9 GLN 7 HG2 0.01 0.28 0.23 -0.04 2.40 2.87 1fraA9 GLN 7 HG3 0.02 -0.05 -0.02 -0.04 2.39 2.30 1fraA9 GLN 7 HE21 -0.01 0.02 -0.12 -0.04 6.97 6.82 1fraA9 GLN 7 HE22 -0.15 -0.22 -0.24 -0.04 7.69 7.05 1fraA9 SER 8 H -0.05 0.21 0.21 -0.55 8.46 8.28 1fraA9 SER 8 HA -0.06 0.05 0.43 -0.75 4.49 4.15 1fraA9 SER 8 HB2 -0.03 0.08 -0.31 -0.04 3.95 3.65 1fraA9 SER 8 HB3 -0.05 0.02 0.21 -0.04 3.93 4.07 1fraA9 SER 9 H -0.03 0.16 0.24 -0.55 8.46 8.28 1fraA9 SER 9 HA -0.02 0.09 0.77 -0.75 4.49 4.57 1fraA9 SER 9 HB2 -0.04 0.06 -0.09 -0.04 3.95 3.84 1fraA9 SER 9 HB3 -0.04 -0.03 0.13 -0.04 3.93 3.94 1fraA9 GLN 10 H -0.03 0.23 0.08 -0.55 8.47 8.21 1fraA9 GLN 10 HA -0.05 0.14 0.61 -0.75 4.36 4.31 1fraA9 GLN 10 HB2 -0.03 0.04 0.05 -0.04 2.15 2.16 1fraA9 GLN 10 HB3 -0.02 0.09 -0.15 -0.04 2.02 1.91 1fraA9 GLN 10 HG2 0.03 0.11 -0.03 -0.04 2.40 2.47 1fraA9 GLN 10 HG3 0.01 -0.10 0.01 -0.04 2.39 2.26 1fraA9 GLN 10 HE21 0.04 0.04 -0.02 -0.04 6.97 6.98 1fraA9 GLN 10 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 1fraA9 PRO 11 HA -0.11 -0.04 0.38 -0.51 4.44 4.16 1fraA9 PRO 11 HB2 -0.06 0.04 0.09 -0.04 2.28 2.30 1fraA9 PRO 11 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 1fraA9 PRO 11 HG2 -0.04 0.04 0.09 -0.04 2.03 2.08 1fraA9 PRO 11 HG3 -0.04 0.05 0.10 -0.04 2.03 2.09 1fraA9 PRO 11 HD2 -0.04 0.11 0.22 -0.04 3.68 3.93 1fraA9 PRO 11 HD3 -0.05 0.14 0.16 -0.04 3.65 3.86 1fraA9 GLN 12 H -0.21 0.03 0.21 -0.55 8.47 7.94 1fraA9 GLN 12 HA -1.42 -0.04 0.43 -0.75 4.36 2.58 1fraA9 GLN 12 HB2 -0.09 -0.02 0.12 -0.04 2.15 2.12 1fraA9 GLN 12 HB3 0.12 -0.01 -0.12 -0.04 2.02 1.97 1fraA9 GLN 12 HG2 -0.62 -0.06 0.02 -0.04 2.40 1.70 1fraA9 GLN 12 HG3 -0.38 0.08 0.11 -0.04 2.39 2.16 1fraA9 GLN 12 HE21 -0.17 0.03 0.04 -0.04 6.97 6.83 1fraA9 GLN 12 HE22 -0.12 0.02 0.01 -0.04 7.69 7.55 1fraA9 THR 13 H -0.49 0.06 0.21 -0.55 8.28 7.50 1fraA9 THR 13 HA 0.04 0.19 0.88 -0.75 4.39 4.75 1fraA9 THR 13 HB 0.13 0.02 -0.09 -0.04 4.32 4.34 1fraA9 THR 13 HG23 0.02 0.04 -0.01 -0.04 1.22 1.22 1fraA9 THR 14 H 0.05 0.24 0.15 -0.55 8.28 8.17 1fraA9 THR 14 HA -0.01 0.15 0.97 -0.75 4.39 4.74 1fraA9 THR 14 HB -0.14 -0.02 -0.14 -0.04 4.32 3.99 1fraA9 THR 14 HG23 -0.14 -0.02 -0.39 -0.04 1.22 0.64 1fraA9 LYS 15 H -0.07 0.43 0.20 -0.55 8.42 8.42 1fraA9 LYS 15 HA -0.01 0.19 0.97 -0.75 4.32 4.71 1fraA9 LYS 15 HB2 -0.00 0.08 0.12 -0.04 1.87 2.03 1fraA9 LYS 15 HB3 -0.00 -0.09 0.10 -0.04 1.79 1.76 1fraA9 LYS 15 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 1fraA9 LYS 15 HG3 0.02 0.06 -0.10 -0.04 1.46 1.39 1fraA9 LYS 15 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 1fraA9 LYS 15 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1fraA9 LYS 15 HE2 0.03 -0.03 0.06 -0.04 2.99 3.01 1fraA9 LYS 15 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 1fraA9 THR 16 H -0.02 0.23 0.11 -0.55 8.28 8.05 1fraA9 THR 16 HA -0.04 0.11 0.52 -0.75 4.39 4.22 1fraA9 THR 16 HB -0.03 -0.05 0.02 -0.04 4.32 4.22 1fraA9 THR 16 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 1fraA9 CYS 17 H -0.01 -0.17 -1.28 -0.55 8.50 6.49 1fraA9 CYS 17 HA 0.01 -0.03 0.24 -0.75 4.58 4.04 1fraA9 CYS 17 HB2 0.01 0.01 0.04 -0.04 2.97 2.99 1fraA9 CYS 17 HB3 0.01 0.23 0.05 -0.04 2.97 3.21 1fraA9 SER 18 H 0.01 0.01 0.18 -0.55 8.46 8.11 1fraA9 SER 18 HA 0.00 0.12 0.62 -0.75 4.49 4.48 1fraA9 SER 18 HB2 0.01 0.05 -0.14 -0.04 3.95 3.82 1fraA9 SER 18 HB3 0.01 0.01 0.07 -0.04 3.93 3.97 1fraA9 PRO 19 HA -0.00 0.08 0.47 -0.51 4.44 4.48 1fraA9 PRO 19 HB2 -0.00 0.02 0.08 -0.04 2.28 2.34 1fraA9 PRO 19 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 1fraA9 PRO 19 HG2 0.00 0.02 0.13 -0.04 2.03 2.13 1fraA9 PRO 19 HG3 0.00 0.02 0.10 -0.04 2.03 2.12 1fraA9 PRO 19 HD2 0.00 0.05 0.19 -0.04 3.68 3.89 1fraA9 PRO 19 HD3 0.00 0.16 0.22 -0.04 3.65 3.99 1fraA9 GLY 20 H -0.00 0.23 0.28 -0.55 8.43 8.39 1fraA9 GLY 20 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 1fraA9 GLY 20 HA3 0.00 0.07 0.63 -0.51 4.01 4.20 1fraA9 GLU 21 H 0.00 0.32 -0.03 -0.55 8.60 8.34 1fraA9 GLU 21 HA 0.01 -0.08 0.27 -0.75 4.29 3.74 1fraA9 GLU 21 HB2 0.01 -0.00 0.14 -0.04 2.09 2.19 1fraA9 GLU 21 HB3 0.00 0.17 0.05 -0.04 1.99 2.17 1fraA9 GLU 21 HG2 0.02 -0.31 0.14 -0.04 2.34 2.15 1fraA9 GLU 21 HG3 0.02 -0.07 0.05 -0.04 2.34 2.31 1fraA9 SER 22 H 0.01 0.02 0.19 -0.55 8.46 8.13 1fraA9 SER 22 HA 0.01 0.24 0.73 -0.75 4.49 4.71 1fraA9 SER 22 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 1fraA9 SER 22 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 1fraA9 SER 23 H 0.02 0.04 0.02 -0.55 8.46 7.99 1fraA9 SER 23 HA 0.03 0.20 0.57 -0.75 4.49 4.54 1fraA9 SER 23 HB2 0.03 0.12 -0.04 -0.04 3.95 4.02 1fraA9 SER 23 HB3 0.03 -0.15 -0.20 -0.04 3.93 3.57 1fraA9 CYS 24 H 0.06 0.55 0.34 -0.55 8.50 8.89 1fraA9 CYS 24 HA 0.11 0.08 0.95 -0.75 4.58 4.96 1fraA9 CYS 24 HB2 0.02 0.09 0.06 -0.04 2.97 3.10 1fraA9 CYS 24 HB3 -0.01 -0.09 0.05 -0.04 2.97 2.88 1fraA9 TYR 25 H -0.01 0.59 0.30 -0.55 8.29 8.61 1fraA9 TYR 25 HA 0.07 0.18 0.81 -0.75 4.56 4.87 1fraA9 TYR 25 HB2 0.05 -0.03 -0.12 -0.04 3.06 2.93 1fraA9 TYR 25 HB3 0.04 -0.10 -0.62 -0.04 2.98 2.26 1fraA9 TYR 25 HD2 0.06 -0.15 -0.57 -0.04 7.15 6.44 1fraA9 TYR 25 HE2 0.07 -0.04 -0.46 -0.04 6.85 6.38 1fraA9 HIS 26 H 0.24 0.29 0.08 -0.55 8.41 8.48 1fraA9 HIS 26 HA -0.13 0.19 1.09 -0.75 4.63 5.02 1fraA9 HIS 26 HB2 -0.00 0.05 0.17 -0.04 3.26 3.45 1fraA9 HIS 26 HB3 0.05 -0.10 0.35 -0.04 3.20 3.45 1fraA9 HIS 26 HD2 -0.03 0.21 0.07 -0.04 6.97 7.18 1fraA9 HIS 26 HE1 -0.00 -0.04 -0.06 -0.04 7.75 7.59 1fraA9 LYS 27 H 0.24 0.81 0.26 -0.55 8.42 9.17 1fraA9 LYS 27 HA 0.12 0.31 1.11 -0.75 4.32 5.11 1fraA9 LYS 27 HB2 0.42 0.00 -0.09 -0.04 1.87 2.17 1fraA9 LYS 27 HB3 0.50 -0.12 0.20 -0.04 1.79 2.33 1fraA9 LYS 27 HG2 0.34 -0.02 -0.18 -0.04 1.46 1.55 1fraA9 LYS 27 HG3 0.11 0.03 -0.12 -0.04 1.46 1.44 1fraA9 LYS 27 HD2 0.04 0.05 -0.14 -0.04 1.69 1.60 1fraA9 LYS 27 HD3 0.27 -0.05 -0.07 -0.04 1.68 1.79 1fraA9 LYS 27 HE2 -1.04 -0.03 -0.11 -0.04 2.99 1.76 1fraA9 LYS 27 HE3 -0.30 -0.01 -0.12 -0.04 2.99 2.52 1fraA9 GLN 28 H -0.08 0.70 0.33 -0.55 8.47 8.88 1fraA9 GLN 28 HA -0.05 0.24 1.16 -0.75 4.36 4.97 1fraA9 GLN 28 HB2 -0.38 0.00 0.02 -0.04 2.15 1.75 1fraA9 GLN 28 HB3 -0.18 0.01 0.18 -0.04 2.02 1.99 1fraA9 GLN 28 HG2 0.00 -0.06 -0.24 -0.04 2.40 2.06 1fraA9 GLN 28 HG3 -0.05 0.02 0.01 -0.04 2.39 2.32 1fraA9 GLN 28 HE21 -0.00 -0.04 -0.06 -0.04 6.97 6.83 1fraA9 GLN 28 HE22 0.02 0.00 -0.05 -0.04 7.69 7.63 1fraA9 TRP 29 H -0.18 0.73 0.38 -0.55 7.97 8.35 1fraA9 TRP 29 HA -0.02 0.03 0.60 -0.75 4.62 4.48 1fraA9 TRP 29 HB2 -0.00 0.04 0.14 -0.04 3.23 3.37 1fraA9 TRP 29 HB3 -0.01 0.04 -0.31 -0.04 3.23 2.91 1fraA9 TRP 29 HD1 0.02 0.32 -0.26 -0.04 7.22 7.26 1fraA9 TRP 29 HE1 0.04 -0.06 -0.13 -0.04 10.20 10.02 1fraA9 TRP 29 HE3 -0.01 -0.06 -0.56 -0.04 7.59 6.92 1fraA9 TRP 29 HZ2 0.04 -0.02 -0.06 -0.04 7.44 7.36 1fraA9 TRP 29 HZ3 0.04 0.05 -0.06 -0.04 7.13 7.12 1fraA9 TRP 29 HH2 0.04 0.01 -0.06 -0.04 7.19 7.14 1fraA9 SER 30 H 0.15 0.15 0.22 -0.55 8.46 8.44 1fraA9 SER 30 HA -0.12 -0.06 0.77 -0.75 4.49 4.32 1fraA9 SER 30 HB2 -0.00 -0.00 0.23 -0.04 3.95 4.14 1fraA9 SER 30 HB3 0.06 -0.03 0.17 -0.04 3.93 4.09 1fraA9 ASP 31 H -0.01 0.08 0.03 -0.55 8.40 7.96 1fraA9 ASP 31 HA 0.18 0.23 0.59 -0.75 4.63 4.88 1fraA9 ASP 31 HB2 0.30 0.17 -0.29 -0.04 2.71 2.85 1fraA9 ASP 31 HB3 0.19 -0.19 0.13 -0.04 2.70 2.80 1fraA9 PHE 32 H 0.44 0.20 0.13 -0.55 8.34 8.56 1fraA9 PHE 32 HA 0.02 0.25 0.78 -0.75 4.62 4.91 1fraA9 PHE 32 HB2 0.02 0.05 0.14 -0.04 3.15 3.32 1fraA9 PHE 32 HB3 0.03 -0.01 0.08 -0.04 3.06 3.13 1fraA9 PHE 32 HD2 0.03 -0.04 0.03 -0.04 7.28 7.26 1fraA9 PHE 32 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 1fraA9 PHE 32 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 1fraA9 ARG 33 H -0.20 -0.08 -0.20 -0.55 8.46 7.43 1fraA9 ARG 33 HA -0.61 0.26 0.80 -0.75 4.34 4.04 1fraA9 ARG 33 HB2 -0.29 -0.08 -0.03 -0.04 1.90 1.46 1fraA9 ARG 33 HB3 -0.28 0.04 -0.04 -0.04 1.80 1.48 1fraA9 ARG 33 HG2 -1.75 0.03 -0.18 -0.04 1.67 -0.27 1fraA9 ARG 33 HG3 -0.31 0.00 -0.05 -0.04 1.67 1.28 1fraA9 ARG 33 HD2 -0.22 0.02 -0.01 -0.04 3.22 2.97 1fraA9 ARG 33 HD3 -0.19 -0.00 0.00 -0.04 3.22 2.99 1fraA9 GLY 34 H -0.13 -0.08 -0.27 -0.55 8.43 7.40 1fraA9 GLY 34 HA2 -0.07 0.08 0.28 -0.51 4.01 3.80 1fraA9 GLY 34 HA3 -0.10 0.24 0.86 -0.51 4.01 4.50 1fraA9 THR 35 H -0.13 0.29 -0.08 -0.55 8.28 7.82 1fraA9 THR 35 HA -0.14 0.11 0.84 -0.75 4.39 4.44 1fraA9 THR 35 HB -0.09 0.01 0.08 -0.04 4.32 4.28 1fraA9 THR 35 HG23 -0.07 0.02 -0.08 -0.04 1.22 1.06 1fraA9 ILE 36 H -0.42 0.47 0.17 -0.55 8.25 7.92 1fraA9 ILE 36 HA -0.35 0.08 0.85 -0.75 4.18 4.00 1fraA9 ILE 36 HB -1.17 0.24 0.21 -0.04 1.89 1.13 1fraA9 ILE 36 HG12 -0.29 0.04 -0.00 -0.04 1.49 1.20 1fraA9 ILE 36 HG13 -0.29 -0.12 -0.18 -0.04 1.21 0.58 1fraA9 ILE 36 HG23 -1.82 -0.01 -0.13 -0.04 0.93 -1.06 1fraA9 ILE 36 HD13 -0.08 -0.00 -0.06 -0.04 0.88 0.70 1fraA9 ILE 37 H -0.24 0.09 0.18 -0.55 8.25 7.73 1fraA9 ILE 37 HA -0.13 0.32 1.11 -0.75 4.18 4.72 1fraA9 ILE 37 HB -0.05 -0.10 0.16 -0.04 1.89 1.86 1fraA9 ILE 37 HG12 0.17 0.04 -0.03 -0.04 1.49 1.63 1fraA9 ILE 37 HG13 -0.08 0.01 -0.40 -0.04 1.21 0.70 1fraA9 ILE 37 HG23 0.17 0.02 -0.18 -0.04 0.93 0.90 1fraA9 ILE 37 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.77 1fraA9 GLU 38 H 0.07 0.77 0.34 -0.55 8.60 9.24 1fraA9 GLU 38 HA 0.06 0.16 0.89 -0.75 4.29 4.64 1fraA9 GLU 38 HB2 0.42 0.02 0.16 -0.04 2.09 2.65 1fraA9 GLU 38 HB3 0.37 0.02 -0.02 -0.04 1.99 2.32 1fraA9 GLU 38 HG2 0.14 -0.06 0.01 -0.04 2.34 2.39 1fraA9 GLU 38 HG3 0.29 -0.02 0.01 -0.04 2.34 2.58 1fraA9 ARG 39 H 0.00 0.28 0.25 -0.55 8.46 8.44 1fraA9 ARG 39 HA -0.51 0.17 0.78 -0.75 4.34 4.03 1fraA9 ARG 39 HB2 -0.23 0.09 0.03 -0.04 1.90 1.75 1fraA9 ARG 39 HB3 -0.14 0.08 -0.00 -0.04 1.80 1.69 1fraA9 ARG 39 HG2 -0.11 0.04 -0.47 -0.04 1.67 1.10 1fraA9 ARG 39 HG3 -0.18 0.07 -0.09 -0.04 1.67 1.43 1fraA9 ARG 39 HD2 -0.69 -0.22 -0.31 -0.04 3.22 1.96 1fraA9 ARG 39 HD3 -0.51 -0.11 -0.37 -0.04 3.22 2.20 1fraA9 GLY 40 H -0.64 0.30 0.35 -0.55 8.43 7.90 1fraA9 GLY 40 HA2 -0.10 0.09 0.19 -0.51 4.01 3.67 1fraA9 GLY 40 HA3 0.00 0.13 0.82 -0.51 4.01 4.45 1fraA9 CYS 41 H 0.11 0.11 0.18 -0.55 8.50 8.35 1fraA9 CYS 41 HA 0.15 0.09 0.84 -0.75 4.58 4.90 1fraA9 CYS 41 HB2 0.04 0.09 0.08 -0.04 2.97 3.14 1fraA9 CYS 41 HB3 0.06 -0.06 0.20 -0.04 2.97 3.12 1fraA9 GLY 42 H 0.15 0.34 0.07 -0.55 8.43 8.45 1fraA9 GLY 42 HA2 0.02 -0.07 0.31 -0.51 4.01 3.76 1fraA9 GLY 42 HA3 -0.00 0.15 0.61 -0.51 4.01 4.26 1fraA9 CYS 43 H -0.02 0.07 -0.05 -0.55 8.50 7.95 1fraA9 CYS 43 HA -0.21 0.15 0.42 -0.75 4.58 4.18 1fraA9 CYS 43 HB2 -0.01 -0.07 0.09 -0.04 2.97 2.94 1fraA9 CYS 43 HB3 -0.01 0.07 -0.10 -0.04 2.97 2.89 1fraA9 PRO 44 HA -0.12 0.06 0.45 -0.51 4.44 4.32 1fraA9 PRO 44 HB2 -0.12 0.10 -0.14 -0.04 2.28 2.07 1fraA9 PRO 44 HB3 -0.16 0.00 -0.01 -0.04 2.02 1.82 1fraA9 PRO 44 HG2 -0.19 -0.01 -0.10 -0.04 2.03 1.69 1fraA9 PRO 44 HG3 -0.39 0.06 -0.07 -0.04 2.03 1.59 1fraA9 PRO 44 HD2 -0.40 0.01 0.06 -0.04 3.68 3.31 1fraA9 PRO 44 HD3 -1.11 0.51 0.16 -0.04 3.65 3.17 1fraA9 THR 45 H -0.07 0.08 0.11 -0.55 8.28 7.84 1fraA9 THR 45 HA -0.05 0.09 0.56 -0.75 4.39 4.23 1fraA9 THR 45 HB -0.05 0.04 -0.05 -0.04 4.32 4.21 1fraA9 THR 45 HG23 -0.03 0.01 0.01 -0.04 1.22 1.16 1fraA9 VAL 46 H -0.05 0.13 0.15 -0.55 8.24 7.92 1fraA9 VAL 46 HA -0.12 0.17 0.79 -0.75 4.13 4.21 1fraA9 VAL 46 HB -0.14 -0.07 0.07 -0.04 2.12 1.94 1fraA9 VAL 46 HG13 -0.07 0.05 -0.29 -0.04 0.97 0.62 1fraA9 VAL 46 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.76 1fraA9 LYS 47 H -0.14 0.09 0.12 -0.55 8.42 7.94 1fraA9 LYS 47 HA -0.06 0.21 0.80 -0.75 4.32 4.52 1fraA9 LYS 47 HB2 -0.12 -0.06 0.07 -0.04 1.87 1.72 1fraA9 LYS 47 HB3 -0.07 0.10 -0.07 -0.04 1.79 1.71 1fraA9 LYS 47 HG2 -0.05 0.04 0.04 -0.04 1.46 1.45 1fraA9 LYS 47 HG3 -0.07 -0.02 -0.12 -0.04 1.46 1.21 1fraA9 LYS 47 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 1fraA9 LYS 47 HD3 -0.08 -0.03 -0.02 -0.04 1.68 1.51 1fraA9 LYS 47 HE2 -0.04 0.05 0.02 -0.04 2.99 2.97 1fraA9 LYS 47 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 1fraA9 PRO 48 HA -0.02 0.04 0.40 -0.51 4.44 4.34 1fraA9 PRO 48 HB2 -0.02 0.03 0.13 -0.04 2.28 2.37 1fraA9 PRO 48 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 1fraA9 PRO 48 HG2 -0.02 0.03 0.13 -0.04 2.03 2.12 1fraA9 PRO 48 HG3 -0.02 0.05 0.11 -0.04 2.03 2.13 1fraA9 PRO 48 HD2 -0.04 0.08 0.21 -0.04 3.68 3.89 1fraA9 PRO 48 HD3 -0.03 0.18 0.22 -0.04 3.65 3.97 1fraA9 GLY 49 H -0.02 0.21 0.19 -0.55 8.43 8.27 1fraA9 GLY 49 HA2 0.00 -0.03 0.36 -0.51 4.01 3.84 1fraA9 GLY 49 HA3 -0.02 0.14 0.72 -0.51 4.01 4.34 1fraA9 ILE 50 H -0.07 0.33 0.05 -0.55 8.25 8.00 1fraA9 ILE 50 HA 0.06 0.07 0.62 -0.75 4.18 4.18 1fraA9 ILE 50 HB -0.15 -0.03 0.09 -0.04 1.89 1.75 1fraA9 ILE 50 HG12 -0.43 0.03 -0.02 -0.04 1.49 1.02 1fraA9 ILE 50 HG13 -0.23 -0.00 0.02 -0.04 1.21 0.96 1fraA9 ILE 50 HG23 -0.19 0.03 -0.14 -0.04 0.93 0.59 1fraA9 ILE 50 HD13 -0.75 -0.00 -0.02 -0.04 0.88 0.06 1fraA9 LYS 51 H 0.12 0.54 0.38 -0.55 8.42 8.91 1fraA9 LYS 51 HA 0.02 0.07 0.77 -0.75 4.32 4.43 1fraA9 LYS 51 HB2 0.03 0.19 0.35 -0.04 1.87 2.40 1fraA9 LYS 51 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 1fraA9 LYS 51 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 1fraA9 LYS 51 HG3 0.02 -0.00 0.03 -0.04 1.46 1.46 1fraA9 LYS 51 HD2 0.04 0.04 -0.26 -0.04 1.69 1.47 1fraA9 LYS 51 HD3 0.06 -0.01 0.13 -0.04 1.68 1.82 1fraA9 LYS 51 HE2 0.04 -0.05 0.05 -0.04 2.99 2.98 1fraA9 LYS 51 HE3 0.03 -0.05 0.01 -0.04 2.99 2.94 1fraA9 LEU 52 H 0.02 0.20 0.16 -0.55 8.37 8.21 1fraA9 LEU 52 HA 0.06 0.36 1.04 -0.75 4.35 5.06 1fraA9 LEU 52 HB2 0.02 -0.00 -0.05 -0.04 1.64 1.57 1fraA9 LEU 52 HB3 0.02 -0.03 0.19 -0.04 1.64 1.78 1fraA9 LEU 52 HG 0.07 -0.09 -0.26 -0.04 1.64 1.32 1fraA9 LEU 52 HD13 0.15 -0.00 -0.17 -0.04 0.93 0.86 1fraA9 LEU 52 HD23 0.00 0.05 -0.04 -0.04 0.89 0.86 1fraA9 SER 53 H 0.06 0.72 0.28 -0.55 8.46 8.98 1fraA9 SER 53 HA 0.07 0.11 0.87 -0.75 4.49 4.79 1fraA9 SER 53 HB2 0.16 0.03 0.21 -0.04 3.95 4.31 1fraA9 SER 53 HB3 0.09 -0.00 0.08 -0.04 3.93 4.05 1fraA9 CYS 54 H 0.07 0.21 0.19 -0.55 8.50 8.42 1fraA9 CYS 54 HA 0.12 0.23 0.94 -0.75 4.58 5.12 1fraA9 CYS 54 HB2 0.06 -0.02 0.11 -0.04 2.97 3.07 1fraA9 CYS 54 HB3 0.06 -0.01 0.05 -0.04 2.97 3.04 1fraA9 CYS 55 H 0.07 0.46 0.29 -0.55 8.50 8.77 1fraA9 CYS 55 HA 0.04 0.07 0.61 -0.75 4.58 4.55 1fraA9 CYS 55 HB2 0.03 -0.08 -0.09 -0.04 2.97 2.79 1fraA9 CYS 55 HB3 0.04 0.04 0.07 -0.04 2.97 3.07 1fraA9 GLU 56 H 0.02 0.17 0.10 -0.55 8.60 8.35 1fraA9 GLU 56 HA 0.02 0.20 0.77 -0.75 4.29 4.53 1fraA9 GLU 56 HB2 0.01 -0.04 0.19 -0.04 2.09 2.21 1fraA9 GLU 56 HB3 0.01 0.12 0.25 -0.04 1.99 2.34 1fraA9 GLU 56 HG2 0.02 -0.03 -0.06 -0.04 2.34 2.23 1fraA9 GLU 56 HG3 0.02 -0.04 0.08 -0.04 2.34 2.35 1fraA9 SER 57 H 0.02 0.18 -0.74 -0.55 8.46 7.37 1fraA9 SER 57 HA 0.00 0.18 0.80 -0.75 4.49 4.72 1fraA9 SER 57 HB2 0.01 -0.02 -0.12 -0.04 3.95 3.79 1fraA9 SER 57 HB3 0.02 0.02 -0.11 -0.04 3.93 3.81 1fraA9 GLU 58 H -0.01 0.08 0.09 -0.55 8.60 8.22 1fraA9 GLU 58 HA -0.04 0.06 0.47 -0.75 4.29 4.03 1fraA9 GLU 58 HB2 -0.05 -0.07 0.09 -0.04 2.09 2.02 1fraA9 GLU 58 HB3 -0.03 0.07 0.13 -0.04 1.99 2.12 1fraA9 GLU 58 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.36 1fraA9 GLU 58 HG3 -0.02 0.01 -0.10 -0.04 2.34 2.19 1fraA9 VAL 59 H -0.14 0.13 0.10 -0.55 8.24 7.79 1fraA9 VAL 59 HA -0.35 -0.20 0.26 -0.75 4.13 3.09 1fraA9 VAL 59 HB 0.12 -0.00 0.01 -0.04 2.12 2.20 1fraA9 VAL 59 HG13 -0.55 -0.02 -0.09 -0.04 0.97 0.26 1fraA9 VAL 59 HG23 -0.02 0.05 -0.31 -0.04 0.95 0.63 1fraA9 CYS 60 H -0.01 0.02 0.04 -0.55 8.50 8.00 1fraA9 CYS 60 HA 0.08 0.17 0.62 -0.75 4.58 4.70 1fraA9 CYS 60 HB2 0.04 -0.00 0.02 -0.04 2.97 2.99 1fraA9 CYS 60 HB3 0.02 0.18 -0.53 -0.04 2.97 2.60 1fraA9 ASN 61 H 0.30 -0.11 0.09 -0.55 8.53 8.26 1fraA9 ASN 61 HA -0.15 0.28 0.71 -0.75 4.76 4.84 1fraA9 ASN 61 HB2 -0.16 -0.01 0.10 -0.04 2.88 2.77 1fraA9 ASN 61 HB3 -0.10 0.23 -0.08 -0.04 2.79 2.80 1fraA9 ASN 61 HD21 -0.14 0.35 0.15 -0.04 7.03 7.35 1fraA9 ASN 61 HD22 -0.12 -0.29 0.12 -0.04 7.74 7.41 1fraA9 ASN 62 H 0.14 -0.12 -0.00 -0.55 8.53 8.00 1fraA9 ASN 62 HA -0.52 0.06 0.13 -0.75 4.76 3.68 1fraA9 ASN 62 HB2 -1.37 -0.02 0.03 -0.04 2.88 1.48 1fraA9 ASN 62 HB3 -0.25 0.02 0.01 -0.04 2.79 2.53 1fraA9 ASN 62 HD21 -0.21 0.02 -0.00 -0.04 7.03 6.80 1fraA9 ASN 62 HD22 -0.42 -0.04 0.02 -0.04 7.74 7.26