============================================================================= 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 2.203 -11.331 -0.628 -99.200 -91.000 HIS 5 0.900 -4.433 -8.755 -5.936 -99.200 -91.000 PHE 8 1.000 -5.775 1.785 -2.048 -99.200 -91.000 HIS 22 0.900 7.933 19.810 -8.518 -99.200 -91.000 PHE 47 1.000 -5.414 4.716 -7.416 -99.200 -91.000 HIS 48 0.900 -8.350 -3.024 -8.723 -99.200 -91.000 TYR 50 0.840 -2.934 -5.482 -10.452 -99.200 -91.000 PHE 63 1.000 4.505 6.092 -0.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fmrA12 ALA 1 HA 0.03 -0.05 0.12 -0.75 4.34 3.68 2fmrA12 ALA 1 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 2fmrA12 SER 2 H 0.03 0.21 -0.03 -0.55 8.46 8.13 2fmrA12 SER 2 HA 0.12 0.12 0.71 -0.75 4.49 4.69 2fmrA12 SER 2 HB2 0.07 -0.05 0.07 -0.04 3.95 3.99 2fmrA12 SER 2 HB3 0.12 0.03 -0.07 -0.04 3.93 3.98 2fmrA12 ARG 3 H 0.19 0.23 0.07 -0.55 8.46 8.40 2fmrA12 ARG 3 HA 0.10 0.20 0.87 -0.75 4.34 4.76 2fmrA12 ARG 3 HB2 0.10 -0.03 -0.05 -0.04 1.90 1.88 2fmrA12 ARG 3 HB3 0.11 0.02 0.15 -0.04 1.80 2.03 2fmrA12 ARG 3 HG2 0.00 -0.02 0.10 -0.04 1.67 1.71 2fmrA12 ARG 3 HG3 0.04 0.05 0.13 -0.04 1.67 1.85 2fmrA12 ARG 3 HD2 0.04 -0.01 -0.08 -0.04 3.22 3.13 2fmrA12 ARG 3 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.20 2fmrA12 PHE 4 H 0.28 0.24 -0.11 -0.55 8.34 8.20 2fmrA12 PHE 4 HA 0.08 0.14 0.68 -0.75 4.62 4.77 2fmrA12 PHE 4 HB2 0.07 0.01 -0.18 -0.04 3.15 3.00 2fmrA12 PHE 4 HB3 0.05 -0.10 -0.31 -0.04 3.06 2.66 2fmrA12 PHE 4 HD2 0.03 -0.04 -0.18 -0.04 7.28 7.04 2fmrA12 PHE 4 HE2 0.01 -0.03 0.01 -0.04 7.38 7.33 2fmrA12 PHE 4 HZ 0.01 -0.03 0.03 -0.04 7.32 7.29 2fmrA12 HIS 5 H 0.18 0.18 0.02 -0.55 8.41 8.24 2fmrA12 HIS 5 HA 0.07 0.11 1.03 -0.75 4.63 5.09 2fmrA12 HIS 5 HB2 -0.17 0.26 0.25 -0.04 3.26 3.56 2fmrA12 HIS 5 HB3 0.18 -0.07 0.02 -0.04 3.20 3.29 2fmrA12 HIS 5 HD2 0.01 -0.02 -0.18 -0.04 6.97 6.74 2fmrA12 HIS 5 HE1 0.03 0.01 -0.05 -0.04 7.75 7.70 2fmrA12 GLU 6 H 0.02 0.49 0.33 -0.55 8.60 8.88 2fmrA12 GLU 6 HA -0.15 0.10 0.73 -0.75 4.29 4.22 2fmrA12 GLU 6 HB2 0.01 0.01 -0.27 -0.04 2.09 1.81 2fmrA12 GLU 6 HB3 0.11 -0.01 0.00 -0.04 1.99 2.04 2fmrA12 GLU 6 HG2 0.15 0.06 -0.16 -0.04 2.34 2.35 2fmrA12 GLU 6 HG3 -0.01 0.01 0.10 -0.04 2.34 2.39 2fmrA12 GLN 7 H -0.04 0.19 0.20 -0.55 8.47 8.27 2fmrA12 GLN 7 HA -0.32 0.49 1.22 -0.75 4.36 4.99 2fmrA12 GLN 7 HB2 -0.46 -0.01 0.01 -0.04 2.15 1.64 2fmrA12 GLN 7 HB3 -0.18 -0.04 -0.03 -0.04 2.02 1.73 2fmrA12 GLN 7 HG2 0.04 -0.00 0.01 -0.04 2.40 2.40 2fmrA12 GLN 7 HG3 -0.03 -0.02 0.21 -0.04 2.39 2.51 2fmrA12 GLN 7 HE21 0.15 -0.01 -0.07 -0.04 6.97 6.99 2fmrA12 GLN 7 HE22 0.05 0.01 -0.07 -0.04 7.69 7.63 2fmrA12 PHE 8 H -0.57 0.52 0.39 -0.55 8.34 8.14 2fmrA12 PHE 8 HA -0.05 0.06 0.67 -0.75 4.62 4.54 2fmrA12 PHE 8 HB2 -0.04 0.04 0.11 -0.04 3.15 3.22 2fmrA12 PHE 8 HB3 -0.06 0.06 -0.11 -0.04 3.06 2.91 2fmrA12 PHE 8 HD2 -0.06 0.11 -0.32 -0.04 7.28 6.97 2fmrA12 PHE 8 HE2 -0.15 0.06 -0.01 -0.04 7.38 7.24 2fmrA12 PHE 8 HZ -0.16 -0.05 0.01 -0.04 7.32 7.07 2fmrA12 ILE 9 H 0.13 0.11 0.20 -0.55 8.25 8.14 2fmrA12 ILE 9 HA 0.03 0.05 0.57 -0.75 4.18 4.08 2fmrA12 ILE 9 HB 0.06 0.01 0.05 -0.04 1.89 1.96 2fmrA12 ILE 9 HG12 0.06 -0.01 0.13 -0.04 1.49 1.63 2fmrA12 ILE 9 HG13 0.09 -0.02 0.01 -0.04 1.21 1.26 2fmrA12 ILE 9 HG23 0.03 0.09 0.15 -0.04 0.93 1.15 2fmrA12 ILE 9 HD13 0.04 0.00 -0.04 -0.04 0.88 0.84 2fmrA12 VAL 10 H 0.09 0.18 0.09 -0.55 8.24 8.06 2fmrA12 VAL 10 HA 0.10 0.17 0.82 -0.75 4.13 4.47 2fmrA12 VAL 10 HB 0.17 -0.09 -0.04 -0.04 2.12 2.12 2fmrA12 VAL 10 HG13 -0.02 0.03 -0.23 -0.04 0.97 0.71 2fmrA12 VAL 10 HG23 -0.12 0.04 -0.22 -0.04 0.95 0.60 2fmrA12 ARG 11 H 0.04 0.21 0.07 -0.55 8.46 8.21 2fmrA12 ARG 11 HA 0.03 0.14 0.55 -0.75 4.34 4.31 2fmrA12 ARG 11 HB2 0.02 0.11 0.12 -0.04 1.90 2.11 2fmrA12 ARG 11 HB3 0.02 -0.16 0.04 -0.04 1.80 1.65 2fmrA12 ARG 11 HG2 0.02 -0.10 0.10 -0.04 1.67 1.64 2fmrA12 ARG 11 HG3 0.02 0.08 0.05 -0.04 1.67 1.78 2fmrA12 ARG 11 HD2 0.01 0.06 0.01 -0.04 3.22 3.26 2fmrA12 ARG 11 HD3 0.01 0.02 0.02 -0.04 3.22 3.22 2fmrA12 GLU 12 H 0.03 0.21 0.17 -0.55 8.60 8.46 2fmrA12 GLU 12 HA 0.04 0.08 0.32 -0.75 4.29 3.98 2fmrA12 GLU 12 HB2 0.02 -0.00 0.07 -0.04 2.09 2.13 2fmrA12 GLU 12 HB3 0.03 0.04 0.07 -0.04 1.99 2.08 2fmrA12 GLU 12 HG2 0.03 0.04 0.08 -0.04 2.34 2.45 2fmrA12 GLU 12 HG3 0.02 0.00 0.11 -0.04 2.34 2.44 2fmrA12 ASP 13 H 0.02 -0.02 -0.55 -0.55 8.40 7.30 2fmrA12 ASP 13 HA 0.02 0.09 0.43 -0.75 4.63 4.41 2fmrA12 ASP 13 HB2 0.01 -0.04 0.05 -0.04 2.71 2.69 2fmrA12 ASP 13 HB3 0.01 0.02 -0.00 -0.04 2.70 2.69 2fmrA12 LEU 14 H 0.02 0.15 -0.19 -0.55 8.37 7.80 2fmrA12 LEU 14 HA 0.01 0.25 0.83 -0.75 4.35 4.68 2fmrA12 LEU 14 HB2 -0.01 -0.11 0.10 -0.04 1.64 1.59 2fmrA12 LEU 14 HB3 -0.02 0.07 0.19 -0.04 1.64 1.83 2fmrA12 LEU 14 HG 0.00 0.02 -0.21 -0.04 1.64 1.42 2fmrA12 LEU 14 HD13 -0.00 -0.05 -0.04 -0.04 0.93 0.80 2fmrA12 LEU 14 HD23 -0.01 0.06 0.03 -0.04 0.89 0.93 2fmrA12 MET 15 H 0.04 0.17 -0.58 -0.55 8.47 7.55 2fmrA12 MET 15 HA 0.11 0.17 0.74 -0.75 4.52 4.78 2fmrA12 MET 15 HB2 0.07 0.07 -0.20 -0.04 2.15 2.04 2fmrA12 MET 15 HB3 0.07 -0.07 0.07 -0.04 2.03 2.06 2fmrA12 MET 15 HG2 0.22 0.00 -0.07 -0.04 2.63 2.74 2fmrA12 MET 15 HG3 0.14 0.03 -0.20 -0.04 2.56 2.49 2fmrA12 MET 15 HE3 0.06 -0.01 -0.05 -0.04 2.10 2.06 2fmrA12 GLY 16 H 0.06 0.21 0.06 -0.55 8.43 8.22 2fmrA12 GLY 16 HA2 0.07 0.16 0.69 -0.51 4.01 4.43 2fmrA12 GLY 16 HA3 0.06 0.01 0.32 -0.51 4.01 3.88 2fmrA12 LEU 17 H 0.04 0.18 -0.04 -0.55 8.37 8.00 2fmrA12 LEU 17 HA 0.02 0.14 0.87 -0.75 4.35 4.63 2fmrA12 LEU 17 HB2 0.02 -0.00 -0.07 -0.04 1.64 1.55 2fmrA12 LEU 17 HB3 0.02 0.16 0.17 -0.04 1.64 1.95 2fmrA12 LEU 17 HG 0.01 -0.06 -0.11 -0.04 1.64 1.45 2fmrA12 LEU 17 HD13 0.02 0.02 0.02 -0.04 0.93 0.94 2fmrA12 LEU 17 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2fmrA12 ALA 18 H 0.02 0.20 -0.00 -0.55 8.40 8.06 2fmrA12 ALA 18 HA 0.01 0.14 0.59 -0.75 4.34 4.32 2fmrA12 ALA 18 HB3 0.01 0.03 -0.10 -0.04 1.41 1.30 2fmrA12 ILE 19 H 0.00 0.20 0.01 -0.55 8.25 7.90 2fmrA12 ILE 19 HA 0.00 0.12 0.59 -0.75 4.18 4.14 2fmrA12 ILE 19 HB -0.00 0.00 0.22 -0.04 1.89 2.07 2fmrA12 ILE 19 HG12 0.00 -0.05 0.03 -0.04 1.49 1.44 2fmrA12 ILE 19 HG13 0.00 0.02 0.03 -0.04 1.21 1.23 2fmrA12 ILE 19 HG23 -0.00 0.01 0.00 -0.04 0.93 0.91 2fmrA12 ILE 19 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 2fmrA12 GLY 20 H -0.01 0.34 -0.02 -0.55 8.43 8.19 2fmrA12 GLY 20 HA2 -0.03 0.18 0.69 -0.51 4.01 4.34 2fmrA12 GLY 20 HA3 -0.04 -0.08 0.22 -0.51 4.01 3.60 2fmrA12 THR 21 H -0.11 0.08 0.04 -0.55 8.28 7.74 2fmrA12 THR 21 HA -0.05 0.22 0.88 -0.75 4.39 4.68 2fmrA12 THR 21 HB -0.44 0.05 0.05 -0.04 4.32 3.93 2fmrA12 THR 21 HG23 -0.09 0.00 -0.05 -0.04 1.22 1.04 2fmrA12 HIS 22 H -0.37 0.18 0.15 -0.55 8.41 7.82 2fmrA12 HIS 22 HA 0.00 0.12 0.53 -0.75 4.63 4.53 2fmrA12 HIS 22 HB2 -0.00 -0.01 0.03 -0.04 3.26 3.24 2fmrA12 HIS 22 HB3 -0.00 0.17 -0.03 -0.04 3.20 3.30 2fmrA12 HIS 22 HD2 -0.01 0.00 -0.13 -0.04 6.97 6.79 2fmrA12 HIS 22 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.69 2fmrA12 GLY 23 H 0.09 0.19 0.15 -0.55 8.43 8.31 2fmrA12 GLY 23 HA2 0.06 0.03 0.30 -0.51 4.01 3.90 2fmrA12 GLY 23 HA3 0.06 0.19 0.89 -0.51 4.01 4.64 2fmrA12 ALA 24 H 0.01 0.31 0.19 -0.55 8.40 8.36 2fmrA12 ALA 24 HA 0.01 0.15 0.35 -0.75 4.34 4.10 2fmrA12 ALA 24 HB3 0.04 0.02 -0.09 -0.04 1.41 1.34 2fmrA12 ASN 25 H 0.02 0.24 0.10 -0.55 8.53 8.35 2fmrA12 ASN 25 HA -0.02 0.16 0.59 -0.75 4.76 4.73 2fmrA12 ASN 25 HB2 0.04 0.04 -0.00 -0.04 2.88 2.91 2fmrA12 ASN 25 HB3 0.11 0.08 -0.06 -0.04 2.79 2.88 2fmrA12 ASN 25 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.92 2fmrA12 ASN 25 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 2fmrA12 ILE 26 H 0.07 0.12 -0.01 -0.55 8.25 7.88 2fmrA12 ILE 26 HA 0.15 0.14 0.37 -0.75 4.18 4.08 2fmrA12 ILE 26 HB 0.13 -0.05 0.03 -0.04 1.89 1.95 2fmrA12 ILE 26 HG12 0.34 0.07 0.03 -0.04 1.49 1.89 2fmrA12 ILE 26 HG13 0.07 -0.06 0.06 -0.04 1.21 1.24 2fmrA12 ILE 26 HG23 0.25 0.02 -0.10 -0.04 0.93 1.06 2fmrA12 ILE 26 HD13 0.16 0.05 0.04 -0.04 0.88 1.09 2fmrA12 GLN 27 H 0.06 0.06 -0.35 -0.55 8.47 7.70 2fmrA12 GLN 27 HA 0.06 0.10 0.30 -0.75 4.36 4.07 2fmrA12 GLN 27 HB2 0.03 0.01 -0.03 -0.04 2.15 2.11 2fmrA12 GLN 27 HB3 0.02 0.06 -0.02 -0.04 2.02 2.05 2fmrA12 GLN 27 HG2 0.05 0.05 -0.01 -0.04 2.40 2.45 2fmrA12 GLN 27 HG3 0.05 -0.05 -0.05 -0.04 2.39 2.29 2fmrA12 GLN 27 HE21 0.04 0.01 -0.04 -0.04 6.97 6.94 2fmrA12 GLN 27 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 2fmrA12 GLN 28 H 0.01 0.19 -0.76 -0.55 8.47 7.36 2fmrA12 GLN 28 HA -0.08 0.08 0.54 -0.75 4.36 4.15 2fmrA12 GLN 28 HB2 -0.36 0.17 0.17 -0.04 2.15 2.10 2fmrA12 GLN 28 HB3 -0.57 -0.03 0.06 -0.04 2.02 1.44 2fmrA12 GLN 28 HG2 -0.09 0.06 0.15 -0.04 2.40 2.49 2fmrA12 GLN 28 HG3 -0.23 -0.03 0.11 -0.04 2.39 2.20 2fmrA12 GLN 28 HE21 -0.30 0.01 0.01 -0.04 6.97 6.65 2fmrA12 GLN 28 HE22 -0.13 -0.01 0.00 -0.04 7.69 7.50 2fmrA12 ALA 29 H 0.20 0.42 0.04 -0.55 8.40 8.52 2fmrA12 ALA 29 HA 0.46 0.02 0.43 -0.75 4.34 4.49 2fmrA12 ALA 29 HB3 0.24 0.06 0.13 -0.04 1.41 1.80 2fmrA12 ARG 30 H 0.13 0.30 -0.47 -0.55 8.46 7.86 2fmrA12 ARG 30 HA 0.11 0.08 0.49 -0.75 4.34 4.26 2fmrA12 ARG 30 HB2 0.10 -0.03 0.01 -0.04 1.90 1.93 2fmrA12 ARG 30 HB3 0.07 0.08 -0.01 -0.04 1.80 1.90 2fmrA12 ARG 30 HG2 0.06 0.08 -0.03 -0.04 1.67 1.74 2fmrA12 ARG 30 HG3 0.08 -0.05 0.00 -0.04 1.67 1.66 2fmrA12 ARG 30 HD2 0.06 -0.06 -0.02 -0.04 3.22 3.16 2fmrA12 ARG 30 HD3 0.06 -0.02 -0.04 -0.04 3.22 3.17 2fmrA12 LYS 31 H 0.07 0.17 -0.34 -0.55 8.42 7.76 2fmrA12 LYS 31 HA 0.04 0.01 0.42 -0.75 4.32 4.04 2fmrA12 LYS 31 HB2 0.01 0.10 0.29 -0.04 1.87 2.23 2fmrA12 LYS 31 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.71 2fmrA12 LYS 31 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 2fmrA12 LYS 31 HG3 0.02 -0.01 0.06 -0.04 1.46 1.48 2fmrA12 LYS 31 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.61 2fmrA12 LYS 31 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 2fmrA12 LYS 31 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2fmrA12 LYS 31 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2fmrA12 VAL 32 H 0.11 0.22 -0.43 -0.55 8.24 7.60 2fmrA12 VAL 32 HA 0.08 0.01 0.35 -0.75 4.13 3.82 2fmrA12 VAL 32 HB 0.13 0.12 0.06 -0.04 2.12 2.38 2fmrA12 VAL 32 HG13 0.08 -0.03 -0.12 -0.04 0.97 0.86 2fmrA12 VAL 32 HG23 0.30 0.01 -0.00 -0.04 0.95 1.23 2fmrA12 PRO 33 HA 0.04 0.15 0.50 -0.51 4.44 4.62 2fmrA12 PRO 33 HB2 0.02 -0.03 0.13 -0.04 2.28 2.36 2fmrA12 PRO 33 HB3 0.03 0.07 0.12 -0.04 2.02 2.20 2fmrA12 PRO 33 HG2 0.03 -0.05 0.17 -0.04 2.03 2.14 2fmrA12 PRO 33 HG3 0.03 0.03 0.12 -0.04 2.03 2.17 2fmrA12 PRO 33 HD2 0.05 0.01 0.17 -0.04 3.68 3.87 2fmrA12 PRO 33 HD3 0.04 0.20 0.22 -0.04 3.65 4.08 2fmrA12 GLY 34 H 0.05 0.42 0.13 -0.55 8.43 8.48 2fmrA12 GLY 34 HA2 0.03 0.01 0.36 -0.51 4.01 3.90 2fmrA12 GLY 34 HA3 0.03 -0.02 0.48 -0.51 4.01 3.99 2fmrA12 VAL 35 H 0.07 0.30 -0.01 -0.55 8.24 8.05 2fmrA12 VAL 35 HA 0.10 -0.11 0.39 -0.75 4.13 3.75 2fmrA12 VAL 35 HB 0.09 0.18 0.16 -0.04 2.12 2.51 2fmrA12 VAL 35 HG13 0.13 -0.01 -0.22 -0.04 0.97 0.83 2fmrA12 VAL 35 HG23 0.09 0.05 0.01 -0.04 0.95 1.07 2fmrA12 THR 36 H 0.12 0.27 0.65 -0.55 8.28 8.77 2fmrA12 THR 36 HA 0.06 0.01 0.45 -0.75 4.39 4.16 2fmrA12 THR 36 HB 0.05 -0.04 0.04 -0.04 4.32 4.32 2fmrA12 THR 36 HG23 0.09 0.04 0.01 -0.04 1.22 1.32 2fmrA12 ALA 37 H 0.18 0.40 0.18 -0.55 8.40 8.60 2fmrA12 ALA 37 HA 0.09 0.14 0.50 -0.75 4.34 4.31 2fmrA12 ALA 37 HB3 0.03 -0.01 -0.12 -0.04 1.41 1.27 2fmrA12 ILE 38 H 0.11 0.22 0.16 -0.55 8.25 8.19 2fmrA12 ILE 38 HA 0.19 0.16 1.08 -0.75 4.18 4.85 2fmrA12 ILE 38 HB 0.13 0.01 -0.05 -0.04 1.89 1.94 2fmrA12 ILE 38 HG12 0.05 -0.06 -0.18 -0.04 1.49 1.26 2fmrA12 ILE 38 HG13 0.11 0.23 0.19 -0.04 1.21 1.69 2fmrA12 ILE 38 HG23 0.08 -0.01 0.00 -0.04 0.93 0.96 2fmrA12 ILE 38 HD13 0.26 -0.02 -0.07 -0.04 0.88 1.01 2fmrA12 ASP 39 H 0.10 0.68 0.34 -0.55 8.40 8.98 2fmrA12 ASP 39 HA 0.01 0.12 0.82 -0.75 4.63 4.82 2fmrA12 ASP 39 HB2 0.16 0.03 -0.24 -0.04 2.71 2.63 2fmrA12 ASP 39 HB3 0.22 -0.03 -0.06 -0.04 2.70 2.79 2fmrA12 LEU 40 H -0.09 0.20 0.20 -0.55 8.37 8.14 2fmrA12 LEU 40 HA -0.30 0.17 1.05 -0.75 4.35 4.52 2fmrA12 LEU 40 HB2 -0.32 0.00 -0.02 -0.04 1.64 1.27 2fmrA12 LEU 40 HB3 -0.16 -0.02 -0.02 -0.04 1.64 1.39 2fmrA12 LEU 40 HG -0.78 0.10 0.24 -0.04 1.64 1.16 2fmrA12 LEU 40 HD13 -0.37 0.00 -0.02 -0.04 0.93 0.50 2fmrA12 LEU 40 HD23 -0.12 -0.00 -0.12 -0.04 0.89 0.61 2fmrA12 ASP 41 H -0.09 0.55 0.25 -0.55 8.40 8.55 2fmrA12 ASP 41 HA -0.03 0.20 0.97 -0.75 4.63 5.02 2fmrA12 ASP 41 HB2 0.14 0.10 -0.01 -0.04 2.71 2.91 2fmrA12 ASP 41 HB3 0.05 -0.25 -0.00 -0.04 2.70 2.46 2fmrA12 GLU 42 H -0.02 0.29 0.07 -0.55 8.60 8.39 2fmrA12 GLU 42 HA -0.01 0.16 0.78 -0.75 4.29 4.47 2fmrA12 GLU 42 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 2fmrA12 GLU 42 HB3 -0.01 0.05 0.18 -0.04 1.99 2.17 2fmrA12 GLU 42 HG2 -0.02 0.04 -0.08 -0.04 2.34 2.23 2fmrA12 GLU 42 HG3 -0.04 -0.07 -0.17 -0.04 2.34 2.02 2fmrA12 ASP 43 H 0.00 -0.07 -0.51 -0.55 8.40 7.28 2fmrA12 ASP 43 HA 0.00 0.27 0.90 -0.75 4.63 5.05 2fmrA12 ASP 43 HB2 -0.00 0.00 -0.05 -0.04 2.71 2.61 2fmrA12 ASP 43 HB3 0.00 -0.03 0.00 -0.04 2.70 2.63 2fmrA12 THR 44 H 0.02 -0.06 -0.05 -0.55 8.28 7.64 2fmrA12 THR 44 HA 0.02 0.26 0.79 -0.75 4.39 4.70 2fmrA12 THR 44 HB 0.02 0.02 -0.13 -0.04 4.32 4.19 2fmrA12 THR 44 HG23 0.05 -0.02 -0.16 -0.04 1.22 1.06 2fmrA12 CYS 45 H 0.02 -0.01 -0.15 -0.55 8.50 7.80 2fmrA12 CYS 45 HA 0.02 0.07 0.46 -0.75 4.58 4.38 2fmrA12 CYS 45 HB2 0.02 -0.01 -0.35 -0.04 2.97 2.59 2fmrA12 CYS 45 HB3 0.03 -0.00 0.19 -0.04 2.97 3.15 2fmrA12 THR 46 H 0.00 0.35 0.27 -0.55 8.28 8.35 2fmrA12 THR 46 HA -0.04 0.11 0.52 -0.75 4.39 4.23 2fmrA12 THR 46 HB 0.03 -0.10 -0.19 -0.04 4.32 4.02 2fmrA12 THR 46 HG23 -0.27 0.01 -0.13 -0.04 1.22 0.79 2fmrA12 PHE 47 H -0.30 0.46 0.25 -0.55 8.34 8.19 2fmrA12 PHE 47 HA -0.20 0.09 1.08 -0.75 4.62 4.83 2fmrA12 PHE 47 HB2 -0.64 0.14 0.12 -0.04 3.15 2.74 2fmrA12 PHE 47 HB3 -1.06 -0.00 0.06 -0.04 3.06 2.02 2fmrA12 PHE 47 HD2 -0.13 -0.03 -0.10 -0.04 7.28 6.98 2fmrA12 PHE 47 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 2fmrA12 PHE 47 HZ 0.02 -0.02 0.02 -0.04 7.32 7.30 2fmrA12 HIS 48 H -0.17 0.50 0.36 -0.55 8.41 8.55 2fmrA12 HIS 48 HA -0.21 0.22 1.10 -0.75 4.63 4.99 2fmrA12 HIS 48 HB2 -0.12 0.07 0.07 -0.04 3.26 3.24 2fmrA12 HIS 48 HB3 -0.46 0.00 -0.08 -0.04 3.20 2.63 2fmrA12 HIS 48 HD2 -0.12 -0.03 -0.36 -0.04 6.97 6.42 2fmrA12 HIS 48 HE1 0.02 0.02 -0.12 -0.04 7.75 7.62 2fmrA12 ILE 49 H -0.16 0.48 0.31 -0.55 8.25 8.33 2fmrA12 ILE 49 HA -0.00 0.15 1.02 -0.75 4.18 4.60 2fmrA12 ILE 49 HB 0.07 -0.04 0.18 -0.04 1.89 2.06 2fmrA12 ILE 49 HG12 0.08 0.05 -0.17 -0.04 1.49 1.41 2fmrA12 ILE 49 HG13 0.21 0.01 -0.09 -0.04 1.21 1.30 2fmrA12 ILE 49 HG23 0.11 -0.00 -0.05 -0.04 0.93 0.94 2fmrA12 ILE 49 HD13 0.22 0.01 -0.21 -0.04 0.88 0.86 2fmrA12 TYR 50 H 0.15 0.53 0.24 -0.55 8.29 8.66 2fmrA12 TYR 50 HA 0.17 0.11 1.01 -0.75 4.56 5.10 2fmrA12 TYR 50 HB2 0.05 0.08 0.30 -0.04 3.06 3.45 2fmrA12 TYR 50 HB3 0.05 0.02 0.05 -0.04 2.98 3.05 2fmrA12 TYR 50 HD2 -0.02 0.12 -0.16 -0.04 7.15 7.05 2fmrA12 TYR 50 HE2 -0.13 -0.02 -0.16 -0.04 6.85 6.51 2fmrA12 GLY 51 H 0.20 0.35 0.14 -0.55 8.43 8.58 2fmrA12 GLY 51 HA2 0.13 0.04 0.94 -0.51 4.01 4.61 2fmrA12 GLY 51 HA3 0.12 0.02 0.23 -0.51 4.01 3.87 2fmrA12 GLU 52 H 0.07 0.06 0.15 -0.55 8.60 8.34 2fmrA12 GLU 52 HA 0.18 0.06 0.95 -0.75 4.29 4.72 2fmrA12 GLU 52 HB2 0.05 -0.02 0.06 -0.04 2.09 2.13 2fmrA12 GLU 52 HB3 0.07 0.18 0.08 -0.04 1.99 2.28 2fmrA12 GLU 52 HG2 0.04 0.07 0.24 -0.04 2.34 2.65 2fmrA12 GLU 52 HG3 -0.01 -0.07 0.01 -0.04 2.34 2.23 2fmrA12 ASP 53 H -0.02 -0.02 0.17 -0.55 8.40 7.98 2fmrA12 ASP 53 HA -0.39 0.25 0.87 -0.75 4.63 4.60 2fmrA12 ASP 53 HB2 -0.07 0.11 0.12 -0.04 2.71 2.83 2fmrA12 ASP 53 HB3 -0.09 -0.25 0.02 -0.04 2.70 2.34 2fmrA12 GLN 54 H -0.44 0.22 0.16 -0.55 8.47 7.86 2fmrA12 GLN 54 HA -0.02 0.17 0.38 -0.75 4.36 4.14 2fmrA12 GLN 54 HB2 -0.09 -0.06 0.14 -0.04 2.15 2.10 2fmrA12 GLN 54 HB3 0.02 0.07 0.04 -0.04 2.02 2.12 2fmrA12 GLN 54 HG2 0.13 0.08 0.05 -0.04 2.40 2.61 2fmrA12 GLN 54 HG3 -1.01 0.01 0.08 -0.04 2.39 1.44 2fmrA12 GLN 54 HE21 -0.62 0.08 0.08 -0.04 6.97 6.46 2fmrA12 GLN 54 HE22 -0.17 0.03 0.07 -0.04 7.69 7.58 2fmrA12 ASP 55 H -0.09 0.14 0.01 -0.55 8.40 7.91 2fmrA12 ASP 55 HA -0.04 0.09 0.37 -0.75 4.63 4.30 2fmrA12 ASP 55 HB2 -0.05 -0.02 0.13 -0.04 2.71 2.73 2fmrA12 ASP 55 HB3 -0.03 0.09 -0.08 -0.04 2.70 2.64 2fmrA12 ALA 56 H -0.05 -0.01 -0.53 -0.55 8.40 7.26 2fmrA12 ALA 56 HA 0.00 0.11 0.28 -0.75 4.34 3.98 2fmrA12 ALA 56 HB3 0.00 0.04 0.01 -0.04 1.41 1.43 2fmrA12 VAL 57 H -0.00 0.35 -0.37 -0.55 8.24 7.67 2fmrA12 VAL 57 HA 0.04 0.04 0.44 -0.75 4.13 3.90 2fmrA12 VAL 57 HB 0.05 0.08 0.07 -0.04 2.12 2.27 2fmrA12 VAL 57 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.83 2fmrA12 VAL 57 HG23 0.12 -0.02 -0.06 -0.04 0.95 0.95 2fmrA12 LYS 58 H -0.03 0.53 -0.04 -0.55 8.42 8.34 2fmrA12 LYS 58 HA -0.09 0.03 0.29 -0.75 4.32 3.80 2fmrA12 LYS 58 HB2 -0.07 0.04 0.17 -0.04 1.87 1.97 2fmrA12 LYS 58 HB3 -0.09 0.00 -0.02 -0.04 1.79 1.65 2fmrA12 LYS 58 HG2 -0.03 -0.00 0.01 -0.04 1.46 1.40 2fmrA12 LYS 58 HG3 -0.03 -0.07 -0.15 -0.04 1.46 1.17 2fmrA12 LYS 58 HD2 -0.06 0.02 -0.03 -0.04 1.69 1.57 2fmrA12 LYS 58 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.57 2fmrA12 LYS 58 HE2 -0.03 -0.06 -0.08 -0.04 2.99 2.78 2fmrA12 LYS 58 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.89 2fmrA12 LYS 59 H -0.10 0.49 -0.10 -0.55 8.42 8.16 2fmrA12 LYS 59 HA -0.34 0.00 0.31 -0.75 4.32 3.55 2fmrA12 LYS 59 HB2 -0.05 0.11 0.07 -0.04 1.87 1.95 2fmrA12 LYS 59 HB3 -0.03 0.01 -0.06 -0.04 1.79 1.67 2fmrA12 LYS 59 HG2 -0.05 0.01 0.05 -0.04 1.46 1.43 2fmrA12 LYS 59 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.43 2fmrA12 LYS 59 HD2 -0.06 0.01 0.03 -0.04 1.69 1.63 2fmrA12 LYS 59 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.53 2fmrA12 LYS 59 HE2 0.07 0.01 -0.02 -0.04 2.99 3.02 2fmrA12 LYS 59 HE3 0.11 0.00 -0.02 -0.04 2.99 3.05 2fmrA12 ALA 60 H -0.14 0.30 -0.42 -0.55 8.40 7.60 2fmrA12 ALA 60 HA -0.05 -0.03 0.43 -0.75 4.34 3.94 2fmrA12 ALA 60 HB3 0.05 0.08 0.15 -0.04 1.41 1.65 2fmrA12 ARG 61 H -0.11 0.71 0.01 -0.55 8.46 8.52 2fmrA12 ARG 61 HA -0.00 0.00 0.30 -0.75 4.34 3.89 2fmrA12 ARG 61 HB2 0.00 -0.04 0.02 -0.04 1.90 1.84 2fmrA12 ARG 61 HB3 -0.19 0.08 0.01 -0.04 1.80 1.67 2fmrA12 ARG 61 HG2 -0.86 0.07 -0.09 -0.04 1.67 0.75 2fmrA12 ARG 61 HG3 -0.91 -0.04 -0.09 -0.04 1.67 0.58 2fmrA12 ARG 61 HD2 -0.31 0.07 -0.43 -0.04 3.22 2.51 2fmrA12 ARG 61 HD3 -0.51 -0.05 -0.16 -0.04 3.22 2.46 2fmrA12 SER 62 H -0.39 0.53 -0.52 -0.55 8.46 7.53 2fmrA12 SER 62 HA -0.23 -0.06 0.28 -0.75 4.49 3.73 2fmrA12 SER 62 HB2 -0.49 0.09 0.16 -0.04 3.95 3.67 2fmrA12 SER 62 HB3 -0.48 -0.02 -0.04 -0.04 3.93 3.35 2fmrA12 PHE 63 H -0.76 0.48 -0.24 -0.55 8.34 7.27 2fmrA12 PHE 63 HA -0.04 0.03 0.53 -0.75 4.62 4.39 2fmrA12 PHE 63 HB2 -0.01 0.06 0.05 -0.04 3.15 3.21 2fmrA12 PHE 63 HB3 -0.01 -0.13 0.11 -0.04 3.06 2.99 2fmrA12 PHE 63 HD2 -0.00 -0.06 -0.04 -0.04 7.28 7.15 2fmrA12 PHE 63 HE2 0.00 -0.04 -0.17 -0.04 7.38 7.13 2fmrA12 PHE 63 HZ 0.00 -0.08 -0.11 -0.04 7.32 7.10 2fmrA12 LEU 64 H -0.01 0.31 -0.22 -0.55 8.37 7.90 2fmrA12 LEU 64 HA -0.05 0.10 0.66 -0.75 4.35 4.31 2fmrA12 LEU 64 HB2 0.09 0.02 0.11 -0.04 1.64 1.81 2fmrA12 LEU 64 HB3 -0.22 -0.02 0.17 -0.04 1.64 1.53 2fmrA12 LEU 64 HG -0.08 -0.05 -0.14 -0.04 1.64 1.34 2fmrA12 LEU 64 HD13 0.16 0.07 -0.15 -0.04 0.93 0.97 2fmrA12 LEU 64 HD23 -0.18 -0.01 -0.01 -0.04 0.89 0.64 2fmrA12 GLU 65 H -0.06 0.27 -0.77 -0.55 8.60 7.49 2fmrA12 GLU 65 HA -0.26 0.18 0.65 -0.75 4.29 4.11 2fmrA12 GLU 65 HB2 -0.11 0.22 0.03 -0.04 2.09 2.19 2fmrA12 GLU 65 HB3 -0.13 -0.11 0.04 -0.04 1.99 1.75 2fmrA12 GLU 65 HG2 -0.39 0.13 -0.25 -0.04 2.34 1.79 2fmrA12 GLU 65 HG3 -0.22 -0.05 -0.12 -0.04 2.34 1.91