============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 4 1.000 1.545 -11.656 -0.681 -99.200 -91.000 HIS 5 0.900 -5.013 -8.795 -5.057 -99.200 -91.000 PHE 8 1.000 -5.762 2.540 -2.370 -99.200 -91.000 HIS 22 0.900 0.293 16.042 1.939 -99.200 -91.000 PHE 47 1.000 -5.660 4.367 -7.705 -99.200 -91.000 HIS 48 0.900 -8.358 -3.896 -8.034 -99.200 -91.000 TYR 50 0.840 -3.014 -5.375 -10.381 -99.200 -91.000 PHE 63 1.000 5.449 6.158 -0.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fmrA3 ALA 1 HA -0.07 -0.06 0.17 -0.75 4.34 3.62 2fmrA3 ALA 1 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.39 2fmrA3 SER 2 H -0.04 0.07 0.02 -0.55 8.46 7.96 2fmrA3 SER 2 HA 0.08 0.17 0.69 -0.75 4.49 4.67 2fmrA3 SER 2 HB2 0.15 0.04 -0.09 -0.04 3.95 4.01 2fmrA3 SER 2 HB3 0.19 -0.00 -0.18 -0.04 3.93 3.89 2fmrA3 ARG 3 H 0.18 0.09 0.17 -0.55 8.46 8.35 2fmrA3 ARG 3 HA 0.05 0.23 0.86 -0.75 4.34 4.73 2fmrA3 ARG 3 HB2 0.26 -0.03 0.08 -0.04 1.90 2.18 2fmrA3 ARG 3 HB3 0.18 -0.01 0.04 -0.04 1.80 1.96 2fmrA3 ARG 3 HG2 0.06 0.12 -0.23 -0.04 1.67 1.57 2fmrA3 ARG 3 HG3 0.09 0.02 -0.08 -0.04 1.67 1.67 2fmrA3 ARG 3 HD2 0.04 0.00 0.01 -0.04 3.22 3.23 2fmrA3 ARG 3 HD3 0.05 0.01 -0.03 -0.04 3.22 3.22 2fmrA3 PHE 4 H 0.34 0.16 0.21 -0.55 8.34 8.50 2fmrA3 PHE 4 HA 0.17 0.20 0.98 -0.75 4.62 5.21 2fmrA3 PHE 4 HB2 0.08 -0.03 0.03 -0.04 3.15 3.19 2fmrA3 PHE 4 HB3 0.08 -0.03 -0.13 -0.04 3.06 2.94 2fmrA3 PHE 4 HD2 0.05 -0.04 -0.14 -0.04 7.28 7.11 2fmrA3 PHE 4 HE2 0.03 0.03 -0.01 -0.04 7.38 7.39 2fmrA3 PHE 4 HZ 0.03 0.03 0.00 -0.04 7.32 7.34 2fmrA3 HIS 5 H 0.24 0.25 0.18 -0.55 8.41 8.53 2fmrA3 HIS 5 HA 0.16 0.18 0.89 -0.75 4.63 5.11 2fmrA3 HIS 5 HB2 0.26 0.12 0.19 -0.04 3.26 3.80 2fmrA3 HIS 5 HB3 0.32 -0.06 -0.19 -0.04 3.20 3.23 2fmrA3 HIS 5 HD2 0.30 -0.02 -0.17 -0.04 6.97 7.04 2fmrA3 HIS 5 HE1 0.01 0.02 -0.05 -0.04 7.75 7.68 2fmrA3 GLU 6 H 0.09 0.36 0.32 -0.55 8.60 8.82 2fmrA3 GLU 6 HA -0.20 0.08 0.62 -0.75 4.29 4.03 2fmrA3 GLU 6 HB2 -0.00 0.03 -0.29 -0.04 2.09 1.79 2fmrA3 GLU 6 HB3 0.06 0.00 -0.06 -0.04 1.99 1.95 2fmrA3 GLU 6 HG2 0.06 0.08 -0.14 -0.04 2.34 2.29 2fmrA3 GLU 6 HG3 -0.04 -0.01 0.13 -0.04 2.34 2.38 2fmrA3 GLN 7 H -0.08 0.18 0.19 -0.55 8.47 8.22 2fmrA3 GLN 7 HA -0.26 0.59 1.20 -0.75 4.36 5.14 2fmrA3 GLN 7 HB2 -0.17 -0.02 -0.08 -0.04 2.15 1.84 2fmrA3 GLN 7 HB3 -0.76 -0.01 -0.04 -0.04 2.02 1.17 2fmrA3 GLN 7 HG2 -0.11 -0.08 0.04 -0.04 2.40 2.21 2fmrA3 GLN 7 HG3 -0.04 0.03 0.09 -0.04 2.39 2.42 2fmrA3 GLN 7 HE21 0.26 -0.00 -0.09 -0.04 6.97 7.10 2fmrA3 GLN 7 HE22 0.21 -0.01 -0.12 -0.04 7.69 7.73 2fmrA3 PHE 8 H -0.26 0.32 0.31 -0.55 8.34 8.15 2fmrA3 PHE 8 HA -0.02 0.04 0.68 -0.75 4.62 4.57 2fmrA3 PHE 8 HB2 -0.03 0.04 0.09 -0.04 3.15 3.22 2fmrA3 PHE 8 HB3 -0.04 0.03 -0.21 -0.04 3.06 2.80 2fmrA3 PHE 8 HD2 -0.04 0.09 -0.17 -0.04 7.28 7.13 2fmrA3 PHE 8 HE2 -0.14 0.03 -0.00 -0.04 7.38 7.23 2fmrA3 PHE 8 HZ -0.37 0.01 0.06 -0.04 7.32 6.98 2fmrA3 ILE 9 H 0.09 0.10 0.16 -0.55 8.25 8.05 2fmrA3 ILE 9 HA -0.01 0.03 0.51 -0.75 4.18 3.95 2fmrA3 ILE 9 HB 0.04 -0.01 0.18 -0.04 1.89 2.06 2fmrA3 ILE 9 HG12 0.08 -0.06 0.08 -0.04 1.49 1.54 2fmrA3 ILE 9 HG13 0.08 0.01 -0.30 -0.04 1.21 0.96 2fmrA3 ILE 9 HG23 0.02 0.03 0.14 -0.04 0.93 1.09 2fmrA3 ILE 9 HD13 0.04 0.01 -0.01 -0.04 0.88 0.87 2fmrA3 VAL 10 H 0.06 0.24 0.15 -0.55 8.24 8.13 2fmrA3 VAL 10 HA 0.11 0.13 0.61 -0.75 4.13 4.22 2fmrA3 VAL 10 HB 0.09 0.09 -0.03 -0.04 2.12 2.23 2fmrA3 VAL 10 HG13 0.02 0.04 -0.20 -0.04 0.97 0.80 2fmrA3 VAL 10 HG23 0.21 -0.02 -0.11 -0.04 0.95 0.99 2fmrA3 ARG 11 H 0.05 0.22 0.03 -0.55 8.46 8.22 2fmrA3 ARG 11 HA 0.03 0.09 0.50 -0.75 4.34 4.20 2fmrA3 ARG 11 HB2 0.02 0.15 0.08 -0.04 1.90 2.10 2fmrA3 ARG 11 HB3 0.02 -0.24 -0.04 -0.04 1.80 1.50 2fmrA3 ARG 11 HG2 0.01 -0.02 0.05 -0.04 1.67 1.67 2fmrA3 ARG 11 HG3 0.02 0.04 -0.02 -0.04 1.67 1.68 2fmrA3 ARG 11 HD2 0.00 0.06 0.00 -0.04 3.22 3.24 2fmrA3 ARG 11 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2fmrA3 GLU 12 H 0.02 0.17 0.19 -0.55 8.60 8.43 2fmrA3 GLU 12 HA 0.03 0.15 0.44 -0.75 4.29 4.16 2fmrA3 GLU 12 HB2 0.02 -0.03 0.19 -0.04 2.09 2.22 2fmrA3 GLU 12 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 2fmrA3 GLU 12 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 2fmrA3 GLU 12 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 2fmrA3 ASP 13 H 0.02 0.06 -0.05 -0.55 8.40 7.88 2fmrA3 ASP 13 HA 0.01 0.15 0.45 -0.75 4.63 4.49 2fmrA3 ASP 13 HB2 0.01 -0.02 0.09 -0.04 2.71 2.74 2fmrA3 ASP 13 HB3 0.01 0.01 -0.04 -0.04 2.70 2.64 2fmrA3 LEU 14 H 0.02 -0.05 -0.62 -0.55 8.37 7.17 2fmrA3 LEU 14 HA 0.01 0.26 0.71 -0.75 4.35 4.57 2fmrA3 LEU 14 HB2 0.00 -0.14 -0.00 -0.04 1.64 1.46 2fmrA3 LEU 14 HB3 -0.00 0.09 0.14 -0.04 1.64 1.83 2fmrA3 LEU 14 HG -0.01 0.12 -0.09 -0.04 1.64 1.62 2fmrA3 LEU 14 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2fmrA3 LEU 14 HD23 -0.05 0.01 0.00 -0.04 0.89 0.81 2fmrA3 MET 15 H 0.03 0.18 -0.60 -0.55 8.47 7.53 2fmrA3 MET 15 HA 0.07 0.07 0.51 -0.75 4.52 4.41 2fmrA3 MET 15 HB2 0.05 0.07 0.21 -0.04 2.15 2.43 2fmrA3 MET 15 HB3 0.06 -0.07 0.08 -0.04 2.03 2.05 2fmrA3 MET 15 HG2 0.17 -0.03 -0.06 -0.04 2.63 2.66 2fmrA3 MET 15 HG3 0.10 0.01 -0.18 -0.04 2.56 2.44 2fmrA3 MET 15 HE3 0.11 -0.01 -0.10 -0.04 2.10 2.06 2fmrA3 GLY 16 H 0.04 0.21 -0.13 -0.55 8.43 8.00 2fmrA3 GLY 16 HA2 0.05 0.06 0.62 -0.51 4.01 4.23 2fmrA3 GLY 16 HA3 0.05 0.01 0.29 -0.51 4.01 3.85 2fmrA3 LEU 17 H 0.03 0.16 -0.22 -0.55 8.37 7.79 2fmrA3 LEU 17 HA 0.02 -0.03 0.42 -0.75 4.35 4.02 2fmrA3 LEU 17 HB2 0.02 0.07 -0.41 -0.04 1.64 1.28 2fmrA3 LEU 17 HB3 0.02 0.06 0.06 -0.04 1.64 1.74 2fmrA3 LEU 17 HG 0.02 -0.05 0.17 -0.04 1.64 1.74 2fmrA3 LEU 17 HD13 0.02 -0.02 0.05 -0.04 0.93 0.93 2fmrA3 LEU 17 HD23 0.01 0.00 -0.04 -0.04 0.89 0.83 2fmrA3 ALA 18 H 0.03 0.05 0.11 -0.55 8.40 8.03 2fmrA3 ALA 18 HA 0.04 0.04 0.44 -0.75 4.34 4.10 2fmrA3 ALA 18 HB3 0.04 -0.02 0.11 -0.04 1.41 1.49 2fmrA3 ILE 19 H 0.05 0.09 0.17 -0.55 8.25 8.01 2fmrA3 ILE 19 HA 0.02 0.23 0.81 -0.75 4.18 4.48 2fmrA3 ILE 19 HB 0.04 -0.19 0.20 -0.04 1.89 1.90 2fmrA3 ILE 19 HG12 0.01 -0.00 0.04 -0.04 1.49 1.49 2fmrA3 ILE 19 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.17 2fmrA3 ILE 19 HG23 0.02 -0.00 -0.02 -0.04 0.93 0.88 2fmrA3 ILE 19 HD13 0.01 0.05 -0.07 -0.04 0.88 0.83 2fmrA3 GLY 20 H 0.06 -0.06 0.08 -0.55 8.43 7.96 2fmrA3 GLY 20 HA2 0.02 0.26 0.77 -0.51 4.01 4.56 2fmrA3 GLY 20 HA3 0.03 -0.03 0.36 -0.51 4.01 3.86 2fmrA3 THR 21 H 0.04 0.11 0.17 -0.55 8.28 8.05 2fmrA3 THR 21 HA -0.00 0.19 0.58 -0.75 4.39 4.40 2fmrA3 THR 21 HB -0.06 0.03 -0.02 -0.04 4.32 4.23 2fmrA3 THR 21 HG23 -0.03 0.02 0.05 -0.04 1.22 1.22 2fmrA3 HIS 22 H 0.13 -0.11 -0.01 -0.55 8.41 7.87 2fmrA3 HIS 22 HA 0.01 0.14 0.52 -0.75 4.63 4.54 2fmrA3 HIS 22 HB2 0.01 -0.15 0.19 -0.04 3.26 3.27 2fmrA3 HIS 22 HB3 0.01 0.04 0.00 -0.04 3.20 3.21 2fmrA3 HIS 22 HD2 0.02 0.06 0.00 -0.04 6.97 7.00 2fmrA3 HIS 22 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 2fmrA3 GLY 23 H 0.03 0.35 0.27 -0.55 8.43 8.53 2fmrA3 GLY 23 HA2 0.05 -0.01 0.45 -0.51 4.01 3.99 2fmrA3 GLY 23 HA3 0.03 0.10 0.24 -0.51 4.01 3.87 2fmrA3 ALA 24 H 0.02 0.09 0.13 -0.55 8.40 8.10 2fmrA3 ALA 24 HA 0.00 -0.05 0.37 -0.75 4.34 3.91 2fmrA3 ALA 24 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 2fmrA3 ASN 25 H 0.03 0.01 0.08 -0.55 8.53 8.11 2fmrA3 ASN 25 HA 0.06 0.39 0.63 -0.75 4.76 5.08 2fmrA3 ASN 25 HB2 0.03 -0.16 0.18 -0.04 2.88 2.89 2fmrA3 ASN 25 HB3 0.02 0.14 0.04 -0.04 2.79 2.94 2fmrA3 ASN 25 HD21 0.05 0.18 0.06 -0.04 7.03 7.28 2fmrA3 ASN 25 HD22 0.06 -0.02 -0.09 -0.04 7.74 7.65 2fmrA3 ILE 26 H 0.04 0.09 0.11 -0.55 8.25 7.93 2fmrA3 ILE 26 HA 0.05 0.18 0.38 -0.75 4.18 4.03 2fmrA3 ILE 26 HB 0.06 -0.06 0.05 -0.04 1.89 1.90 2fmrA3 ILE 26 HG12 0.17 0.08 0.01 -0.04 1.49 1.71 2fmrA3 ILE 26 HG13 0.05 -0.04 0.06 -0.04 1.21 1.24 2fmrA3 ILE 26 HG23 0.10 0.02 -0.06 -0.04 0.93 0.96 2fmrA3 ILE 26 HD13 0.08 0.01 0.04 -0.04 0.88 0.97 2fmrA3 GLN 27 H 0.01 -0.05 -0.31 -0.55 8.47 7.58 2fmrA3 GLN 27 HA 0.00 0.15 0.41 -0.75 4.36 4.17 2fmrA3 GLN 27 HB2 -0.02 -0.06 0.02 -0.04 2.15 2.05 2fmrA3 GLN 27 HB3 -0.02 0.09 -0.02 -0.04 2.02 2.03 2fmrA3 GLN 27 HG2 0.01 0.08 -0.02 -0.04 2.40 2.43 2fmrA3 GLN 27 HG3 0.01 -0.15 0.03 -0.04 2.39 2.24 2fmrA3 GLN 27 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 2fmrA3 GLN 27 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 2fmrA3 GLN 28 H -0.05 0.11 -0.31 -0.55 8.47 7.67 2fmrA3 GLN 28 HA -0.19 0.03 0.32 -0.75 4.36 3.77 2fmrA3 GLN 28 HB2 -0.16 0.21 0.17 -0.04 2.15 2.33 2fmrA3 GLN 28 HB3 -0.64 -0.02 0.00 -0.04 2.02 1.33 2fmrA3 GLN 28 HG2 -0.18 -0.08 0.08 -0.04 2.40 2.17 2fmrA3 GLN 28 HG3 -0.09 -0.13 0.19 -0.04 2.39 2.32 2fmrA3 GLN 28 HE21 0.02 -0.12 0.10 -0.04 6.97 6.93 2fmrA3 GLN 28 HE22 -0.01 0.31 0.25 -0.04 7.69 8.20 2fmrA3 ALA 29 H -0.02 0.37 -0.37 -0.55 8.40 7.84 2fmrA3 ALA 29 HA 0.18 0.02 0.33 -0.75 4.34 4.11 2fmrA3 ALA 29 HB3 0.11 0.07 0.04 -0.04 1.41 1.59 2fmrA3 ARG 30 H 0.01 0.26 -0.43 -0.55 8.46 7.75 2fmrA3 ARG 30 HA 0.04 0.02 0.43 -0.75 4.34 4.07 2fmrA3 ARG 30 HB2 0.02 0.12 0.23 -0.04 1.90 2.24 2fmrA3 ARG 30 HB3 0.02 -0.03 -0.06 -0.04 1.80 1.69 2fmrA3 ARG 30 HG2 0.04 -0.00 -0.02 -0.04 1.67 1.65 2fmrA3 ARG 30 HG3 0.06 -0.05 -0.03 -0.04 1.67 1.61 2fmrA3 ARG 30 HD2 0.05 -0.06 -0.03 -0.04 3.22 3.14 2fmrA3 ARG 30 HD3 0.04 0.03 -0.04 -0.04 3.22 3.22 2fmrA3 LYS 31 H -0.04 0.62 -0.03 -0.55 8.42 8.41 2fmrA3 LYS 31 HA -0.02 -0.04 0.31 -0.75 4.32 3.82 2fmrA3 LYS 31 HB2 -0.12 0.12 0.10 -0.04 1.87 1.93 2fmrA3 LYS 31 HB3 -0.06 -0.07 0.02 -0.04 1.79 1.63 2fmrA3 LYS 31 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.36 2fmrA3 LYS 31 HG3 -0.07 -0.11 -0.22 -0.04 1.46 1.02 2fmrA3 LYS 31 HD2 -0.03 0.02 -0.00 -0.04 1.69 1.63 2fmrA3 LYS 31 HD3 -0.03 -0.06 -0.04 -0.04 1.68 1.51 2fmrA3 LYS 31 HE2 -0.08 0.02 -0.04 -0.04 2.99 2.86 2fmrA3 LYS 31 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.88 2fmrA3 VAL 32 H -0.03 0.23 -0.76 -0.55 8.24 7.13 2fmrA3 VAL 32 HA 0.00 -0.01 0.35 -0.75 4.13 3.72 2fmrA3 VAL 32 HB 0.08 0.11 0.04 -0.04 2.12 2.31 2fmrA3 VAL 32 HG13 0.12 -0.02 -0.10 -0.04 0.97 0.93 2fmrA3 VAL 32 HG23 0.09 -0.03 -0.00 -0.04 0.95 0.96 2fmrA3 PRO 33 HA 0.02 0.12 0.56 -0.51 4.44 4.63 2fmrA3 PRO 33 HB2 0.01 -0.03 0.05 -0.04 2.28 2.28 2fmrA3 PRO 33 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 2fmrA3 PRO 33 HG2 0.02 -0.03 0.16 -0.04 2.03 2.13 2fmrA3 PRO 33 HG3 0.01 0.03 0.12 -0.04 2.03 2.14 2fmrA3 PRO 33 HD2 0.04 0.02 0.19 -0.04 3.68 3.89 2fmrA3 PRO 33 HD3 0.01 0.20 0.25 -0.04 3.65 4.06 2fmrA3 GLY 34 H 0.03 0.33 0.15 -0.55 8.43 8.39 2fmrA3 GLY 34 HA2 0.02 0.00 0.31 -0.51 4.01 3.84 2fmrA3 GLY 34 HA3 0.03 0.08 0.71 -0.51 4.01 4.32 2fmrA3 VAL 35 H 0.05 0.32 -0.13 -0.55 8.24 7.93 2fmrA3 VAL 35 HA 0.08 -0.18 0.34 -0.75 4.13 3.61 2fmrA3 VAL 35 HB 0.06 0.20 0.09 -0.04 2.12 2.42 2fmrA3 VAL 35 HG13 0.08 -0.03 -0.21 -0.04 0.97 0.76 2fmrA3 VAL 35 HG23 0.07 0.05 -0.02 -0.04 0.95 1.01 2fmrA3 THR 36 H 0.11 0.11 0.37 -0.55 8.28 8.32 2fmrA3 THR 36 HA 0.07 0.13 0.76 -0.75 4.39 4.60 2fmrA3 THR 36 HB 0.15 0.08 0.16 -0.04 4.32 4.67 2fmrA3 THR 36 HG23 0.07 -0.01 -0.01 -0.04 1.22 1.23 2fmrA3 ALA 37 H 0.15 0.31 0.29 -0.55 8.40 8.61 2fmrA3 ALA 37 HA 0.10 0.12 0.47 -0.75 4.34 4.29 2fmrA3 ALA 37 HB3 0.19 0.01 -0.08 -0.04 1.41 1.50 2fmrA3 ILE 38 H 0.10 0.25 0.21 -0.55 8.25 8.26 2fmrA3 ILE 38 HA -0.05 0.17 1.04 -0.75 4.18 4.59 2fmrA3 ILE 38 HB 0.08 0.02 -0.10 -0.04 1.89 1.85 2fmrA3 ILE 38 HG12 0.13 -0.02 -0.10 -0.04 1.49 1.46 2fmrA3 ILE 38 HG13 0.14 0.09 0.16 -0.04 1.21 1.55 2fmrA3 ILE 38 HG23 0.08 -0.00 -0.01 -0.04 0.93 0.95 2fmrA3 ILE 38 HD13 0.24 -0.00 -0.04 -0.04 0.88 1.04 2fmrA3 ASP 39 H -0.06 0.68 0.40 -0.55 8.40 8.87 2fmrA3 ASP 39 HA -0.01 0.09 0.61 -0.75 4.63 4.57 2fmrA3 ASP 39 HB2 0.25 0.06 -0.32 -0.04 2.71 2.66 2fmrA3 ASP 39 HB3 0.18 -0.04 -0.10 -0.04 2.70 2.69 2fmrA3 LEU 40 H -0.09 0.23 0.22 -0.55 8.37 8.18 2fmrA3 LEU 40 HA -0.32 0.12 1.01 -0.75 4.35 4.41 2fmrA3 LEU 40 HB2 -0.54 0.01 -0.06 -0.04 1.64 1.01 2fmrA3 LEU 40 HB3 -0.22 -0.03 0.04 -0.04 1.64 1.39 2fmrA3 LEU 40 HG -0.28 0.03 0.21 -0.04 1.64 1.55 2fmrA3 LEU 40 HD13 -1.06 0.00 0.08 -0.04 0.93 -0.09 2fmrA3 LEU 40 HD23 -0.16 -0.01 -0.08 -0.04 0.89 0.59 2fmrA3 ASP 41 H -0.10 0.46 0.22 -0.55 8.40 8.42 2fmrA3 ASP 41 HA -0.06 0.20 0.97 -0.75 4.63 4.99 2fmrA3 ASP 41 HB2 0.07 0.05 -0.05 -0.04 2.71 2.74 2fmrA3 ASP 41 HB3 -0.01 -0.22 -0.07 -0.04 2.70 2.36 2fmrA3 GLU 42 H -0.04 0.13 0.19 -0.55 8.60 8.34 2fmrA3 GLU 42 HA -0.03 0.25 0.83 -0.75 4.29 4.59 2fmrA3 GLU 42 HB2 -0.03 -0.04 0.13 -0.04 2.09 2.11 2fmrA3 GLU 42 HB3 -0.02 0.08 0.00 -0.04 1.99 2.01 2fmrA3 GLU 42 HG2 -0.03 0.06 -0.01 -0.04 2.34 2.31 2fmrA3 GLU 42 HG3 -0.05 -0.04 -0.20 -0.04 2.34 2.01 2fmrA3 ASP 43 H -0.02 -0.02 0.13 -0.55 8.40 7.94 2fmrA3 ASP 43 HA -0.01 0.14 0.39 -0.75 4.63 4.40 2fmrA3 ASP 43 HB2 -0.02 -0.03 0.17 -0.04 2.71 2.79 2fmrA3 ASP 43 HB3 -0.01 -0.02 0.07 -0.04 2.70 2.70 2fmrA3 THR 44 H 0.01 -0.04 -0.14 -0.55 8.28 7.56 2fmrA3 THR 44 HA 0.02 0.17 0.47 -0.75 4.39 4.30 2fmrA3 THR 44 HB 0.07 0.03 -0.26 -0.04 4.32 4.12 2fmrA3 THR 44 HG23 0.05 0.02 -0.04 -0.04 1.22 1.20 2fmrA3 CYS 45 H 0.00 -0.23 -0.76 -0.55 8.50 6.96 2fmrA3 CYS 45 HA -0.02 0.22 0.37 -0.75 4.58 4.40 2fmrA3 CYS 45 HB2 0.00 0.09 -0.56 -0.04 2.97 2.46 2fmrA3 CYS 45 HB3 0.01 -0.04 0.30 -0.04 2.97 3.19 2fmrA3 THR 46 H -0.02 0.24 0.14 -0.55 8.28 8.09 2fmrA3 THR 46 HA -0.04 0.11 0.43 -0.75 4.39 4.14 2fmrA3 THR 46 HB 0.00 0.18 -0.44 -0.04 4.32 4.02 2fmrA3 THR 46 HG23 0.05 -0.02 -0.31 -0.04 1.22 0.90 2fmrA3 PHE 47 H -0.25 0.16 0.12 -0.55 8.34 7.81 2fmrA3 PHE 47 HA -0.19 0.12 1.09 -0.75 4.62 4.89 2fmrA3 PHE 47 HB2 -1.13 0.34 0.19 -0.04 3.15 2.51 2fmrA3 PHE 47 HB3 -0.98 -0.02 0.06 -0.04 3.06 2.08 2fmrA3 PHE 47 HD2 -0.19 -0.00 -0.08 -0.04 7.28 6.97 2fmrA3 PHE 47 HE2 -0.03 -0.03 -0.05 -0.04 7.38 7.24 2fmrA3 PHE 47 HZ -0.00 -0.05 -0.04 -0.04 7.32 7.18 2fmrA3 HIS 48 H -0.08 0.60 0.35 -0.55 8.41 8.74 2fmrA3 HIS 48 HA -0.03 0.29 1.12 -0.75 4.63 5.25 2fmrA3 HIS 48 HB2 -0.06 -0.02 -0.12 -0.04 3.26 3.03 2fmrA3 HIS 48 HB3 -0.17 0.00 -0.15 -0.04 3.20 2.84 2fmrA3 HIS 48 HD2 0.38 0.02 -0.14 -0.04 6.97 7.19 2fmrA3 HIS 48 HE1 0.05 -0.03 -0.18 -0.04 7.75 7.54 2fmrA3 ILE 49 H -0.08 0.40 0.30 -0.55 8.25 8.32 2fmrA3 ILE 49 HA -0.24 0.19 1.05 -0.75 4.18 4.43 2fmrA3 ILE 49 HB 0.07 -0.08 0.14 -0.04 1.89 1.98 2fmrA3 ILE 49 HG12 0.16 0.06 -0.18 -0.04 1.49 1.50 2fmrA3 ILE 49 HG13 0.21 0.05 -0.11 -0.04 1.21 1.32 2fmrA3 ILE 49 HG23 0.06 0.01 -0.00 -0.04 0.93 0.95 2fmrA3 ILE 49 HD13 0.18 0.02 -0.18 -0.04 0.88 0.86 2fmrA3 TYR 50 H -0.15 0.62 0.23 -0.55 8.29 8.45 2fmrA3 TYR 50 HA 0.18 0.22 1.05 -0.75 4.56 5.26 2fmrA3 TYR 50 HB2 0.08 -0.02 0.19 -0.04 3.06 3.26 2fmrA3 TYR 50 HB3 0.08 -0.01 0.01 -0.04 2.98 3.01 2fmrA3 TYR 50 HD2 0.10 0.02 -0.25 -0.04 7.15 6.98 2fmrA3 TYR 50 HE2 0.11 0.00 -0.24 -0.04 6.85 6.68 2fmrA3 GLY 51 H 0.22 0.47 0.25 -0.55 8.43 8.83 2fmrA3 GLY 51 HA2 0.12 0.01 1.01 -0.51 4.01 4.65 2fmrA3 GLY 51 HA3 0.12 -0.02 0.28 -0.51 4.01 3.88 2fmrA3 GLU 52 H 0.08 0.44 0.16 -0.55 8.60 8.73 2fmrA3 GLU 52 HA 0.12 0.03 0.83 -0.75 4.29 4.52 2fmrA3 GLU 52 HB2 0.05 0.01 0.25 -0.04 2.09 2.35 2fmrA3 GLU 52 HB3 0.07 0.06 0.11 -0.04 1.99 2.19 2fmrA3 GLU 52 HG2 0.04 0.27 0.17 -0.04 2.34 2.78 2fmrA3 GLU 52 HG3 0.02 -0.07 0.01 -0.04 2.34 2.25 2fmrA3 ASP 53 H 0.04 0.14 -0.62 -0.55 8.40 7.42 2fmrA3 ASP 53 HA -0.32 0.12 0.47 -0.75 4.63 4.14 2fmrA3 ASP 53 HB2 -0.04 0.06 -0.28 -0.04 2.71 2.41 2fmrA3 ASP 53 HB3 -0.08 -0.25 0.03 -0.04 2.70 2.36 2fmrA3 GLN 54 H -0.56 0.29 0.12 -0.55 8.47 7.78 2fmrA3 GLN 54 HA 0.07 0.09 0.35 -0.75 4.36 4.12 2fmrA3 GLN 54 HB2 0.05 0.07 0.08 -0.04 2.15 2.31 2fmrA3 GLN 54 HB3 -0.08 0.06 0.13 -0.04 2.02 2.09 2fmrA3 GLN 54 HG2 -0.16 -0.21 0.05 -0.04 2.40 2.04 2fmrA3 GLN 54 HG3 -0.05 0.07 -0.08 -0.04 2.39 2.29 2fmrA3 GLN 54 HE21 0.07 0.02 0.02 -0.04 6.97 7.04 2fmrA3 GLN 54 HE22 0.04 0.04 0.02 -0.04 7.69 7.76 2fmrA3 ASP 55 H -0.10 0.03 -0.46 -0.55 8.40 7.32 2fmrA3 ASP 55 HA -0.03 0.15 0.50 -0.75 4.63 4.50 2fmrA3 ASP 55 HB2 -0.06 -0.04 0.05 -0.04 2.71 2.63 2fmrA3 ASP 55 HB3 -0.03 0.09 -0.09 -0.04 2.70 2.64 2fmrA3 ALA 56 H -0.02 0.11 -0.22 -0.55 8.40 7.72 2fmrA3 ALA 56 HA 0.03 0.20 0.49 -0.75 4.34 4.31 2fmrA3 ALA 56 HB3 0.03 -0.00 -0.07 -0.04 1.41 1.33 2fmrA3 VAL 57 H 0.04 0.57 -0.04 -0.55 8.24 8.26 2fmrA3 VAL 57 HA 0.07 0.08 0.34 -0.75 4.13 3.86 2fmrA3 VAL 57 HB 0.12 -0.05 -0.04 -0.04 2.12 2.12 2fmrA3 VAL 57 HG13 0.10 0.01 -0.10 -0.04 0.97 0.94 2fmrA3 VAL 57 HG23 0.11 -0.01 -0.20 -0.04 0.95 0.80 2fmrA3 LYS 58 H 0.01 0.33 -0.28 -0.55 8.42 7.93 2fmrA3 LYS 58 HA -0.05 0.05 0.35 -0.75 4.32 3.91 2fmrA3 LYS 58 HB2 -0.03 0.16 0.18 -0.04 1.87 2.14 2fmrA3 LYS 58 HB3 -0.07 -0.02 -0.05 -0.04 1.79 1.62 2fmrA3 LYS 58 HG2 0.00 -0.08 0.04 -0.04 1.46 1.39 2fmrA3 LYS 58 HG3 -0.01 0.00 0.05 -0.04 1.46 1.46 2fmrA3 LYS 58 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.58 2fmrA3 LYS 58 HD3 -0.07 -0.02 0.01 -0.04 1.68 1.57 2fmrA3 LYS 58 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2fmrA3 LYS 58 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2fmrA3 LYS 59 H -0.03 0.30 -0.42 -0.55 8.42 7.72 2fmrA3 LYS 59 HA -0.21 0.00 0.34 -0.75 4.32 3.70 2fmrA3 LYS 59 HB2 0.02 0.19 0.19 -0.04 1.87 2.23 2fmrA3 LYS 59 HB3 0.13 0.04 -0.07 -0.04 1.79 1.85 2fmrA3 LYS 59 HG2 -0.12 -0.06 0.05 -0.04 1.46 1.30 2fmrA3 LYS 59 HG3 -0.03 0.02 0.07 -0.04 1.46 1.48 2fmrA3 LYS 59 HD2 0.08 0.03 0.00 -0.04 1.69 1.77 2fmrA3 LYS 59 HD3 0.25 -0.00 -0.02 -0.04 1.68 1.87 2fmrA3 LYS 59 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 2fmrA3 LYS 59 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 2fmrA3 ALA 60 H 0.04 0.35 -0.45 -0.55 8.40 7.79 2fmrA3 ALA 60 HA 0.25 0.03 0.40 -0.75 4.34 4.27 2fmrA3 ALA 60 HB3 0.09 0.04 0.04 -0.04 1.41 1.55 2fmrA3 ARG 61 H -0.07 0.36 -0.40 -0.55 8.46 7.80 2fmrA3 ARG 61 HA -0.23 0.07 0.38 -0.75 4.34 3.81 2fmrA3 ARG 61 HB2 -0.16 0.04 0.14 -0.04 1.90 1.88 2fmrA3 ARG 61 HB3 -0.29 0.01 -0.02 -0.04 1.80 1.45 2fmrA3 ARG 61 HG2 -1.19 0.04 -0.01 -0.04 1.67 0.47 2fmrA3 ARG 61 HG3 -0.31 -0.06 -0.08 -0.04 1.67 1.18 2fmrA3 ARG 61 HD2 -0.71 0.03 -0.15 -0.04 3.22 2.35 2fmrA3 ARG 61 HD3 -0.83 -0.02 -0.08 -0.04 3.22 2.25 2fmrA3 SER 62 H -0.27 0.43 -0.11 -0.55 8.46 7.97 2fmrA3 SER 62 HA -0.25 0.01 0.28 -0.75 4.49 3.78 2fmrA3 SER 62 HB2 -0.33 -0.01 0.08 -0.04 3.95 3.66 2fmrA3 SER 62 HB3 -0.76 0.11 0.03 -0.04 3.93 3.27 2fmrA3 PHE 63 H -0.26 0.31 -0.53 -0.55 8.34 7.30 2fmrA3 PHE 63 HA -0.02 0.05 0.57 -0.75 4.62 4.47 2fmrA3 PHE 63 HB2 -0.02 0.10 0.06 -0.04 3.15 3.25 2fmrA3 PHE 63 HB3 -0.01 -0.05 0.05 -0.04 3.06 3.00 2fmrA3 PHE 63 HD2 -0.01 -0.01 -0.11 -0.04 7.28 7.11 2fmrA3 PHE 63 HE2 -0.01 -0.04 -0.08 -0.04 7.38 7.20 2fmrA3 PHE 63 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.18 2fmrA3 LEU 64 H -0.00 0.36 -0.27 -0.55 8.37 7.91 2fmrA3 LEU 64 HA -0.01 -0.04 0.54 -0.75 4.35 4.09 2fmrA3 LEU 64 HB2 0.03 0.06 0.20 -0.04 1.64 1.88 2fmrA3 LEU 64 HB3 -0.09 -0.08 0.16 -0.04 1.64 1.59 2fmrA3 LEU 64 HG 0.07 0.06 -0.03 -0.04 1.64 1.70 2fmrA3 LEU 64 HD13 0.08 -0.04 -0.13 -0.04 0.93 0.80 2fmrA3 LEU 64 HD23 -0.07 -0.02 -0.19 -0.04 0.89 0.57 2fmrA3 GLU 65 H -0.01 0.36 -0.76 -0.55 8.60 7.64 2fmrA3 GLU 65 HA -0.08 0.19 0.54 -0.75 4.29 4.19 2fmrA3 GLU 65 HB2 -0.03 0.05 -0.00 -0.04 2.09 2.07 2fmrA3 GLU 65 HB3 -0.06 -0.10 0.03 -0.04 1.99 1.82 2fmrA3 GLU 65 HG2 -0.18 0.20 -0.26 -0.04 2.34 2.05 2fmrA3 GLU 65 HG3 -0.11 0.16 0.02 -0.04 2.34 2.37