============================================================================= 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 1.302 -11.978 -1.444 -99.200 -91.000 HIS 5 0.900 -4.738 -8.646 -5.648 -99.200 -91.000 PHE 8 1.000 -6.233 1.906 -2.316 -99.200 -91.000 HIS 22 0.900 8.976 18.993 -9.189 -99.200 -91.000 PHE 47 1.000 -5.982 4.592 -6.956 -99.200 -91.000 HIS 48 0.900 -8.489 -2.955 -9.053 -99.200 -91.000 TYR 50 0.840 -2.637 -5.487 -10.796 -99.200 -91.000 PHE 63 1.000 5.174 6.556 -0.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fmrA14 ALA 1 HA -0.14 -0.06 0.15 -0.75 4.34 3.54 2fmrA14 ALA 1 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.31 2fmrA14 SER 2 H -0.17 0.08 0.01 -0.55 8.46 7.84 2fmrA14 SER 2 HA -0.02 0.08 0.59 -0.75 4.49 4.39 2fmrA14 SER 2 HB2 0.15 0.12 -0.19 -0.04 3.95 3.99 2fmrA14 SER 2 HB3 0.11 -0.07 -0.15 -0.04 3.93 3.77 2fmrA14 ARG 3 H -0.02 0.08 0.14 -0.55 8.46 8.11 2fmrA14 ARG 3 HA -0.16 0.12 0.51 -0.75 4.34 4.06 2fmrA14 ARG 3 HB2 -0.13 0.02 0.14 -0.04 1.90 1.89 2fmrA14 ARG 3 HB3 -0.18 0.03 0.20 -0.04 1.80 1.81 2fmrA14 ARG 3 HG2 -0.35 -0.01 0.04 -0.04 1.67 1.31 2fmrA14 ARG 3 HG3 -0.92 -0.02 -0.09 -0.04 1.67 0.60 2fmrA14 ARG 3 HD2 -0.24 0.03 0.11 -0.04 3.22 3.09 2fmrA14 ARG 3 HD3 -0.16 0.01 0.03 -0.04 3.22 3.06 2fmrA14 PHE 4 H 0.12 0.13 0.07 -0.55 8.34 8.10 2fmrA14 PHE 4 HA 0.18 0.19 0.89 -0.75 4.62 5.14 2fmrA14 PHE 4 HB2 0.08 0.03 -0.12 -0.04 3.15 3.10 2fmrA14 PHE 4 HB3 0.09 -0.03 -0.06 -0.04 3.06 3.02 2fmrA14 PHE 4 HD2 0.08 -0.00 0.06 -0.04 7.28 7.38 2fmrA14 PHE 4 HE2 0.04 -0.01 0.03 -0.04 7.38 7.41 2fmrA14 PHE 4 HZ 0.03 -0.00 0.01 -0.04 7.32 7.32 2fmrA14 HIS 5 H 0.47 0.26 0.20 -0.55 8.41 8.79 2fmrA14 HIS 5 HA 0.14 0.06 0.66 -0.75 4.63 4.73 2fmrA14 HIS 5 HB2 0.03 0.16 0.25 -0.04 3.26 3.66 2fmrA14 HIS 5 HB3 0.29 0.02 -0.24 -0.04 3.20 3.24 2fmrA14 HIS 5 HD2 0.11 -0.02 -0.15 -0.04 6.97 6.87 2fmrA14 HIS 5 HE1 0.12 0.02 -0.05 -0.04 7.75 7.79 2fmrA14 GLU 6 H 0.01 0.39 0.33 -0.55 8.60 8.78 2fmrA14 GLU 6 HA -0.18 0.13 0.79 -0.75 4.29 4.28 2fmrA14 GLU 6 HB2 0.01 0.01 -0.22 -0.04 2.09 1.85 2fmrA14 GLU 6 HB3 0.09 -0.03 0.05 -0.04 1.99 2.06 2fmrA14 GLU 6 HG2 0.10 0.01 -0.08 -0.04 2.34 2.33 2fmrA14 GLU 6 HG3 0.16 0.02 -0.18 -0.04 2.34 2.29 2fmrA14 GLN 7 H -0.10 0.21 0.14 -0.55 8.47 8.18 2fmrA14 GLN 7 HA -0.34 0.52 1.17 -0.75 4.36 4.95 2fmrA14 GLN 7 HB2 -0.06 -0.01 0.14 -0.04 2.15 2.18 2fmrA14 GLN 7 HB3 -0.22 0.01 0.02 -0.04 2.02 1.78 2fmrA14 GLN 7 HG2 0.23 0.01 -0.10 -0.04 2.40 2.50 2fmrA14 GLN 7 HG3 0.05 0.03 -0.44 -0.04 2.39 1.99 2fmrA14 GLN 7 HE21 0.18 0.01 -0.05 -0.04 6.97 7.07 2fmrA14 GLN 7 HE22 0.10 0.02 -0.04 -0.04 7.69 7.73 2fmrA14 PHE 8 H -0.69 0.42 0.28 -0.55 8.34 7.79 2fmrA14 PHE 8 HA -0.05 0.15 0.93 -0.75 4.62 4.90 2fmrA14 PHE 8 HB2 -0.06 0.11 0.02 -0.04 3.15 3.18 2fmrA14 PHE 8 HB3 -0.06 -0.01 -0.10 -0.04 3.06 2.85 2fmrA14 PHE 8 HD2 -0.07 0.06 -0.35 -0.04 7.28 6.88 2fmrA14 PHE 8 HE2 -0.26 0.01 -0.07 -0.04 7.38 7.02 2fmrA14 PHE 8 HZ -0.28 -0.03 -0.02 -0.04 7.32 6.95 2fmrA14 ILE 9 H 0.10 0.12 0.19 -0.55 8.25 8.12 2fmrA14 ILE 9 HA 0.03 0.14 0.70 -0.75 4.18 4.29 2fmrA14 ILE 9 HB 0.04 0.09 0.09 -0.04 1.89 2.08 2fmrA14 ILE 9 HG12 0.05 -0.05 0.17 -0.04 1.49 1.62 2fmrA14 ILE 9 HG13 0.06 -0.01 0.11 -0.04 1.21 1.32 2fmrA14 ILE 9 HG23 0.01 0.01 0.10 -0.04 0.93 1.01 2fmrA14 ILE 9 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 2fmrA14 VAL 10 H 0.10 0.24 0.10 -0.55 8.24 8.13 2fmrA14 VAL 10 HA 0.08 0.17 0.91 -0.75 4.13 4.54 2fmrA14 VAL 10 HB 0.20 -0.04 -0.14 -0.04 2.12 2.10 2fmrA14 VAL 10 HG13 0.17 0.03 -0.09 -0.04 0.97 1.04 2fmrA14 VAL 10 HG23 -0.05 -0.00 -0.00 -0.04 0.95 0.85 2fmrA14 ARG 11 H 0.02 0.16 0.03 -0.55 8.46 8.13 2fmrA14 ARG 11 HA 0.03 0.13 0.37 -0.75 4.34 4.11 2fmrA14 ARG 11 HB2 0.00 0.13 0.10 -0.04 1.90 2.09 2fmrA14 ARG 11 HB3 0.01 -0.30 0.10 -0.04 1.80 1.56 2fmrA14 ARG 11 HG2 0.01 0.09 0.03 -0.04 1.67 1.76 2fmrA14 ARG 11 HG3 0.00 0.05 0.06 -0.04 1.67 1.74 2fmrA14 ARG 11 HD2 0.01 -0.11 0.13 -0.04 3.22 3.20 2fmrA14 ARG 11 HD3 0.02 0.05 0.14 -0.04 3.22 3.39 2fmrA14 GLU 12 H 0.02 0.05 0.17 -0.55 8.60 8.29 2fmrA14 GLU 12 HA 0.04 0.26 0.79 -0.75 4.29 4.63 2fmrA14 GLU 12 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 2fmrA14 GLU 12 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 2fmrA14 GLU 12 HG2 0.03 -0.00 0.08 -0.04 2.34 2.41 2fmrA14 GLU 12 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 2fmrA14 ASP 13 H 0.01 0.01 0.13 -0.55 8.40 8.01 2fmrA14 ASP 13 HA 0.01 0.14 0.46 -0.75 4.63 4.49 2fmrA14 ASP 13 HB2 0.01 -0.02 0.16 -0.04 2.71 2.81 2fmrA14 ASP 13 HB3 0.00 0.03 0.04 -0.04 2.70 2.73 2fmrA14 LEU 14 H 0.00 -0.01 -0.24 -0.55 8.37 7.58 2fmrA14 LEU 14 HA -0.01 0.19 0.66 -0.75 4.35 4.44 2fmrA14 LEU 14 HB2 -0.02 -0.12 0.05 -0.04 1.64 1.51 2fmrA14 LEU 14 HB3 -0.04 0.16 0.16 -0.04 1.64 1.89 2fmrA14 LEU 14 HG -0.01 -0.06 -0.11 -0.04 1.64 1.41 2fmrA14 LEU 14 HD13 -0.03 0.01 0.00 -0.04 0.93 0.87 2fmrA14 LEU 14 HD23 -0.02 0.02 0.03 -0.04 0.89 0.87 2fmrA14 MET 15 H 0.02 0.25 -1.01 -0.55 8.47 7.19 2fmrA14 MET 15 HA 0.03 0.12 0.31 -0.75 4.52 4.21 2fmrA14 MET 15 HB2 0.06 0.05 0.10 -0.04 2.15 2.33 2fmrA14 MET 15 HB3 0.07 -0.11 0.07 -0.04 2.03 2.02 2fmrA14 MET 15 HG2 0.24 -0.04 -0.05 -0.04 2.63 2.74 2fmrA14 MET 15 HG3 0.14 0.10 0.03 -0.04 2.56 2.79 2fmrA14 MET 15 HE3 0.06 -0.00 0.02 -0.04 2.10 2.14 2fmrA14 GLY 16 H 0.04 0.16 -0.15 -0.55 8.43 7.93 2fmrA14 GLY 16 HA2 0.04 0.23 0.69 -0.51 4.01 4.46 2fmrA14 GLY 16 HA3 0.07 -0.05 0.32 -0.51 4.01 3.84 2fmrA14 LEU 17 H 0.00 0.26 -0.21 -0.55 8.37 7.88 2fmrA14 LEU 17 HA 0.01 0.13 0.91 -0.75 4.35 4.65 2fmrA14 LEU 17 HB2 0.01 0.06 0.11 -0.04 1.64 1.78 2fmrA14 LEU 17 HB3 -0.00 0.01 0.04 -0.04 1.64 1.65 2fmrA14 LEU 17 HG 0.01 0.01 0.13 -0.04 1.64 1.75 2fmrA14 LEU 17 HD13 0.01 0.03 0.06 -0.04 0.93 0.98 2fmrA14 LEU 17 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.82 2fmrA14 ALA 18 H 0.01 0.22 0.18 -0.55 8.40 8.27 2fmrA14 ALA 18 HA 0.00 0.21 0.58 -0.75 4.34 4.38 2fmrA14 ALA 18 HB3 0.01 0.01 -0.13 -0.04 1.41 1.26 2fmrA14 ILE 19 H 0.00 0.21 0.04 -0.55 8.25 7.95 2fmrA14 ILE 19 HA 0.01 0.19 0.96 -0.75 4.18 4.58 2fmrA14 ILE 19 HB 0.00 0.00 0.20 -0.04 1.89 2.05 2fmrA14 ILE 19 HG12 0.00 -0.04 -0.13 -0.04 1.49 1.28 2fmrA14 ILE 19 HG13 0.00 0.02 -0.03 -0.04 1.21 1.16 2fmrA14 ILE 19 HG23 0.01 0.00 -0.04 -0.04 0.93 0.86 2fmrA14 ILE 19 HD13 0.00 0.08 -0.19 -0.04 0.88 0.73 2fmrA14 GLY 20 H 0.01 0.37 0.08 -0.55 8.43 8.35 2fmrA14 GLY 20 HA2 0.03 0.06 0.35 -0.51 4.01 3.93 2fmrA14 GLY 20 HA3 -0.02 0.04 0.31 -0.51 4.01 3.83 2fmrA14 THR 21 H 0.13 0.08 0.16 -0.55 8.28 8.09 2fmrA14 THR 21 HA 0.05 0.26 0.93 -0.75 4.39 4.88 2fmrA14 THR 21 HB 0.05 0.02 0.01 -0.04 4.32 4.36 2fmrA14 THR 21 HG23 0.14 0.01 0.01 -0.04 1.22 1.34 2fmrA14 HIS 22 H 0.19 -0.07 0.06 -0.55 8.41 8.05 2fmrA14 HIS 22 HA 0.00 0.26 0.81 -0.75 4.63 4.95 2fmrA14 HIS 22 HB2 -0.00 0.04 0.19 -0.04 3.26 3.45 2fmrA14 HIS 22 HB3 -0.00 0.04 -0.06 -0.04 3.20 3.13 2fmrA14 HIS 22 HD2 -0.01 0.03 0.06 -0.04 6.97 7.01 2fmrA14 HIS 22 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 2fmrA14 GLY 23 H -0.04 0.19 -0.22 -0.55 8.43 7.81 2fmrA14 GLY 23 HA2 -0.13 0.21 0.69 -0.51 4.01 4.27 2fmrA14 GLY 23 HA3 -0.16 0.02 0.23 -0.51 4.01 3.60 2fmrA14 ALA 24 H -0.07 0.30 0.14 -0.55 8.40 8.22 2fmrA14 ALA 24 HA -0.00 0.18 0.42 -0.75 4.34 4.18 2fmrA14 ALA 24 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.29 2fmrA14 ASN 25 H 0.03 0.21 0.09 -0.55 8.53 8.31 2fmrA14 ASN 25 HA 0.02 0.20 0.59 -0.75 4.76 4.82 2fmrA14 ASN 25 HB2 0.07 0.23 -0.17 -0.04 2.88 2.98 2fmrA14 ASN 25 HB3 0.04 0.09 0.02 -0.04 2.79 2.90 2fmrA14 ASN 25 HD21 0.04 0.02 -0.06 -0.04 7.03 6.99 2fmrA14 ASN 25 HD22 0.08 0.03 0.07 -0.04 7.74 7.88 2fmrA14 ILE 26 H 0.08 0.11 0.03 -0.55 8.25 7.93 2fmrA14 ILE 26 HA 0.15 0.14 0.34 -0.75 4.18 4.06 2fmrA14 ILE 26 HB 0.10 0.06 -0.05 -0.04 1.89 1.96 2fmrA14 ILE 26 HG12 0.08 -0.05 0.06 -0.04 1.49 1.54 2fmrA14 ILE 26 HG13 0.05 -0.06 -0.09 -0.04 1.21 1.07 2fmrA14 ILE 26 HG23 0.22 0.02 0.01 -0.04 0.93 1.14 2fmrA14 ILE 26 HD13 0.05 0.03 -0.06 -0.04 0.88 0.86 2fmrA14 GLN 27 H 0.03 0.02 -0.46 -0.55 8.47 7.51 2fmrA14 GLN 27 HA 0.02 0.12 0.34 -0.75 4.36 4.09 2fmrA14 GLN 27 HB2 -0.00 -0.03 -0.04 -0.04 2.15 2.03 2fmrA14 GLN 27 HB3 -0.04 0.07 -0.08 -0.04 2.02 1.92 2fmrA14 GLN 27 HG2 -0.02 0.01 -0.07 -0.04 2.40 2.29 2fmrA14 GLN 27 HG3 -0.00 0.02 -0.04 -0.04 2.39 2.33 2fmrA14 GLN 27 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 2fmrA14 GLN 27 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.62 2fmrA14 GLN 28 H -0.06 0.22 -0.40 -0.55 8.47 7.69 2fmrA14 GLN 28 HA -0.22 0.04 0.38 -0.75 4.36 3.81 2fmrA14 GLN 28 HB2 -0.24 0.19 0.14 -0.04 2.15 2.19 2fmrA14 GLN 28 HB3 -1.05 -0.01 0.05 -0.04 2.02 0.97 2fmrA14 GLN 28 HG2 -0.16 0.03 0.18 -0.04 2.40 2.42 2fmrA14 GLN 28 HG3 -0.21 0.03 0.13 -0.04 2.39 2.29 2fmrA14 GLN 28 HE21 -0.38 0.04 0.03 -0.04 6.97 6.61 2fmrA14 GLN 28 HE22 -0.25 -0.02 0.01 -0.04 7.69 7.39 2fmrA14 ALA 29 H 0.07 0.34 -0.35 -0.55 8.40 7.91 2fmrA14 ALA 29 HA 0.27 0.03 0.44 -0.75 4.34 4.33 2fmrA14 ALA 29 HB3 0.18 0.04 0.04 -0.04 1.41 1.62 2fmrA14 ARG 30 H 0.05 0.22 -0.48 -0.55 8.46 7.70 2fmrA14 ARG 30 HA 0.07 0.06 0.50 -0.75 4.34 4.21 2fmrA14 ARG 30 HB2 0.04 0.01 0.14 -0.04 1.90 2.05 2fmrA14 ARG 30 HB3 0.03 -0.00 -0.07 -0.04 1.80 1.71 2fmrA14 ARG 30 HG2 0.05 0.02 -0.06 -0.04 1.67 1.64 2fmrA14 ARG 30 HG3 0.07 -0.05 -0.14 -0.04 1.67 1.52 2fmrA14 ARG 30 HD2 0.06 -0.03 -0.12 -0.04 3.22 3.08 2fmrA14 ARG 30 HD3 0.04 -0.03 -0.09 -0.04 3.22 3.10 2fmrA14 LYS 31 H -0.00 0.34 -0.19 -0.55 8.42 8.01 2fmrA14 LYS 31 HA 0.00 0.02 0.42 -0.75 4.32 4.01 2fmrA14 LYS 31 HB2 -0.08 0.09 0.15 -0.04 1.87 1.99 2fmrA14 LYS 31 HB3 -0.04 -0.06 -0.01 -0.04 1.79 1.63 2fmrA14 LYS 31 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.35 2fmrA14 LYS 31 HG3 -0.05 0.02 -0.13 -0.04 1.46 1.26 2fmrA14 LYS 31 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 2fmrA14 LYS 31 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 2fmrA14 LYS 31 HE2 -0.06 -0.04 -0.10 -0.04 2.99 2.74 2fmrA14 LYS 31 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.83 2fmrA14 VAL 32 H 0.05 0.21 -0.38 -0.55 8.24 7.56 2fmrA14 VAL 32 HA 0.06 0.04 0.38 -0.75 4.13 3.85 2fmrA14 VAL 32 HB 0.12 0.03 0.00 -0.04 2.12 2.23 2fmrA14 VAL 32 HG13 0.10 -0.03 -0.11 -0.04 0.97 0.89 2fmrA14 VAL 32 HG23 0.24 -0.02 0.02 -0.04 0.95 1.15 2fmrA14 PRO 33 HA 0.04 0.15 0.51 -0.51 4.44 4.63 2fmrA14 PRO 33 HB2 0.03 -0.02 0.14 -0.04 2.28 2.39 2fmrA14 PRO 33 HB3 0.03 0.07 0.12 -0.04 2.02 2.19 2fmrA14 PRO 33 HG2 0.04 -0.03 0.17 -0.04 2.03 2.16 2fmrA14 PRO 33 HG3 0.03 0.04 0.12 -0.04 2.03 2.18 2fmrA14 PRO 33 HD2 0.06 0.02 0.15 -0.04 3.68 3.86 2fmrA14 PRO 33 HD3 0.04 0.21 0.23 -0.04 3.65 4.09 2fmrA14 GLY 34 H 0.05 0.45 0.17 -0.55 8.43 8.55 2fmrA14 GLY 34 HA2 0.06 0.01 0.39 -0.51 4.01 3.96 2fmrA14 GLY 34 HA3 0.06 -0.04 0.42 -0.51 4.01 3.95 2fmrA14 VAL 35 H 0.08 0.26 0.03 -0.55 8.24 8.06 2fmrA14 VAL 35 HA 0.11 -0.20 0.50 -0.75 4.13 3.78 2fmrA14 VAL 35 HB 0.09 0.17 0.06 -0.04 2.12 2.39 2fmrA14 VAL 35 HG13 0.12 -0.04 -0.11 -0.04 0.97 0.90 2fmrA14 VAL 35 HG23 0.10 -0.02 -0.02 -0.04 0.95 0.96 2fmrA14 THR 36 H 0.13 0.69 0.76 -0.55 8.28 9.31 2fmrA14 THR 36 HA 0.06 0.19 0.98 -0.75 4.39 4.87 2fmrA14 THR 36 HB 0.04 0.02 0.05 -0.04 4.32 4.39 2fmrA14 THR 36 HG23 0.06 0.00 -0.08 -0.04 1.22 1.17 2fmrA14 ALA 37 H 0.17 0.79 0.53 -0.55 8.40 9.35 2fmrA14 ALA 37 HA 0.10 0.12 0.49 -0.75 4.34 4.30 2fmrA14 ALA 37 HB3 0.13 0.02 0.01 -0.04 1.41 1.53 2fmrA14 ILE 38 H 0.13 0.30 0.22 -0.55 8.25 8.35 2fmrA14 ILE 38 HA 0.03 0.04 0.81 -0.75 4.18 4.30 2fmrA14 ILE 38 HB 0.09 0.02 -0.14 -0.04 1.89 1.83 2fmrA14 ILE 38 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.39 2fmrA14 ILE 38 HG13 0.03 0.26 0.36 -0.04 1.21 1.82 2fmrA14 ILE 38 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.86 2fmrA14 ILE 38 HD13 0.21 -0.02 -0.01 -0.04 0.88 1.01 2fmrA14 ASP 39 H -0.09 0.84 0.39 -0.55 8.40 8.99 2fmrA14 ASP 39 HA -0.04 0.14 0.75 -0.75 4.63 4.73 2fmrA14 ASP 39 HB2 0.08 -0.05 -0.17 -0.04 2.71 2.53 2fmrA14 ASP 39 HB3 -0.03 0.00 -0.04 -0.04 2.70 2.59 2fmrA14 LEU 40 H -0.10 0.23 0.22 -0.55 8.37 8.16 2fmrA14 LEU 40 HA -0.50 0.14 1.06 -0.75 4.35 4.30 2fmrA14 LEU 40 HB2 -0.34 0.00 -0.08 -0.04 1.64 1.18 2fmrA14 LEU 40 HB3 -0.16 -0.03 0.04 -0.04 1.64 1.45 2fmrA14 LEU 40 HG -0.80 0.07 0.17 -0.04 1.64 1.03 2fmrA14 LEU 40 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.76 2fmrA14 LEU 40 HD23 -0.08 0.02 -0.23 -0.04 0.89 0.56 2fmrA14 ASP 41 H -0.16 0.84 0.36 -0.55 8.40 8.89 2fmrA14 ASP 41 HA 0.02 0.12 0.99 -0.75 4.63 5.00 2fmrA14 ASP 41 HB2 0.18 0.04 -0.17 -0.04 2.71 2.71 2fmrA14 ASP 41 HB3 0.05 -0.11 0.01 -0.04 2.70 2.60 2fmrA14 GLU 42 H -0.00 0.21 0.17 -0.55 8.60 8.43 2fmrA14 GLU 42 HA 0.01 0.21 0.87 -0.75 4.29 4.62 2fmrA14 GLU 42 HB2 -0.00 0.01 0.10 -0.04 2.09 2.15 2fmrA14 GLU 42 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 2fmrA14 GLU 42 HG2 0.00 -0.00 -0.15 -0.04 2.34 2.14 2fmrA14 GLU 42 HG3 0.00 0.03 -0.03 -0.04 2.34 2.30 2fmrA14 ASP 43 H 0.01 0.01 0.08 -0.55 8.40 7.96 2fmrA14 ASP 43 HA 0.01 0.11 0.38 -0.75 4.63 4.37 2fmrA14 ASP 43 HB2 0.01 -0.03 0.14 -0.04 2.71 2.79 2fmrA14 ASP 43 HB3 0.02 0.01 -0.02 -0.04 2.70 2.67 2fmrA14 THR 44 H 0.02 -0.03 -0.47 -0.55 8.28 7.25 2fmrA14 THR 44 HA 0.02 0.24 0.70 -0.75 4.39 4.59 2fmrA14 THR 44 HB 0.02 0.03 -0.16 -0.04 4.32 4.17 2fmrA14 THR 44 HG23 0.03 -0.03 -0.20 -0.04 1.22 0.98 2fmrA14 CYS 45 H 0.02 0.13 -0.41 -0.55 8.50 7.69 2fmrA14 CYS 45 HA 0.03 0.09 0.50 -0.75 4.58 4.45 2fmrA14 CYS 45 HB2 0.02 -0.02 -0.37 -0.04 2.97 2.56 2fmrA14 CYS 45 HB3 0.04 0.00 0.24 -0.04 2.97 3.21 2fmrA14 THR 46 H -0.01 1.00 0.36 -0.55 8.28 9.08 2fmrA14 THR 46 HA -0.07 0.16 0.76 -0.75 4.39 4.48 2fmrA14 THR 46 HB -0.13 -0.13 -0.15 -0.04 4.32 3.87 2fmrA14 THR 46 HG23 -0.32 0.02 -0.17 -0.04 1.22 0.71 2fmrA14 PHE 47 H -0.40 0.40 0.23 -0.55 8.34 8.01 2fmrA14 PHE 47 HA -0.32 0.07 1.09 -0.75 4.62 4.71 2fmrA14 PHE 47 HB2 -0.93 0.18 0.14 -0.04 3.15 2.50 2fmrA14 PHE 47 HB3 -1.46 -0.04 0.03 -0.04 3.06 1.54 2fmrA14 PHE 47 HD2 -0.07 -0.02 -0.09 -0.04 7.28 7.06 2fmrA14 PHE 47 HE2 0.05 -0.03 -0.03 -0.04 7.38 7.33 2fmrA14 PHE 47 HZ 0.05 -0.04 -0.03 -0.04 7.32 7.26 2fmrA14 HIS 48 H -0.35 0.52 0.26 -0.55 8.41 8.31 2fmrA14 HIS 48 HA -0.24 0.32 1.13 -0.75 4.63 5.08 2fmrA14 HIS 48 HB2 -0.27 -0.09 -0.05 -0.04 3.26 2.82 2fmrA14 HIS 48 HB3 -0.44 0.03 -0.09 -0.04 3.20 2.66 2fmrA14 HIS 48 HD2 -0.16 -0.05 -0.47 -0.04 6.97 6.24 2fmrA14 HIS 48 HE1 -0.00 0.02 -0.14 -0.04 7.75 7.58 2fmrA14 ILE 49 H -0.14 0.45 0.35 -0.55 8.25 8.35 2fmrA14 ILE 49 HA -0.05 0.15 1.09 -0.75 4.18 4.61 2fmrA14 ILE 49 HB 0.06 -0.10 0.17 -0.04 1.89 1.98 2fmrA14 ILE 49 HG12 0.05 0.08 -0.16 -0.04 1.49 1.43 2fmrA14 ILE 49 HG13 0.27 0.02 -0.04 -0.04 1.21 1.41 2fmrA14 ILE 49 HG23 0.11 0.00 -0.01 -0.04 0.93 0.99 2fmrA14 ILE 49 HD13 0.23 0.03 -0.19 -0.04 0.88 0.91 2fmrA14 TYR 50 H 0.08 0.73 0.35 -0.55 8.29 8.90 2fmrA14 TYR 50 HA 0.14 0.24 1.07 -0.75 4.56 5.25 2fmrA14 TYR 50 HB2 0.05 -0.03 0.02 -0.04 3.06 3.07 2fmrA14 TYR 50 HB3 0.05 0.00 0.01 -0.04 2.98 3.00 2fmrA14 TYR 50 HD2 0.04 0.02 -0.22 -0.04 7.15 6.96 2fmrA14 TYR 50 HE2 -0.06 0.01 -0.17 -0.04 6.85 6.59 2fmrA14 GLY 51 H 0.24 0.48 0.14 -0.55 8.43 8.74 2fmrA14 GLY 51 HA2 0.14 -0.00 1.07 -0.51 4.01 4.71 2fmrA14 GLY 51 HA3 0.14 0.02 0.19 -0.51 4.01 3.85 2fmrA14 GLU 52 H 0.11 0.47 0.17 -0.55 8.60 8.80 2fmrA14 GLU 52 HA 0.10 -0.10 0.60 -0.75 4.29 4.13 2fmrA14 GLU 52 HB2 0.06 0.16 0.19 -0.04 2.09 2.46 2fmrA14 GLU 52 HB3 0.06 0.02 0.02 -0.04 1.99 2.05 2fmrA14 GLU 52 HG2 0.01 -0.21 0.20 -0.04 2.34 2.30 2fmrA14 GLU 52 HG3 0.02 0.10 0.09 -0.04 2.34 2.51 2fmrA14 ASP 53 H 0.13 0.11 -0.31 -0.55 8.40 7.79 2fmrA14 ASP 53 HA 0.20 0.24 0.94 -0.75 4.63 5.25 2fmrA14 ASP 53 HB2 0.08 -0.03 0.13 -0.04 2.71 2.85 2fmrA14 ASP 53 HB3 0.07 -0.09 0.06 -0.04 2.70 2.70 2fmrA14 GLN 54 H 0.12 0.30 0.09 -0.55 8.47 8.44 2fmrA14 GLN 54 HA -0.03 0.10 0.28 -0.75 4.36 3.96 2fmrA14 GLN 54 HB2 -0.50 0.07 0.12 -0.04 2.15 1.79 2fmrA14 GLN 54 HB3 -0.17 0.03 -0.01 -0.04 2.02 1.82 2fmrA14 GLN 54 HG2 -0.16 -0.04 0.06 -0.04 2.40 2.22 2fmrA14 GLN 54 HG3 -0.44 0.06 0.04 -0.04 2.39 2.00 2fmrA14 GLN 54 HE21 -0.20 0.03 0.02 -0.04 6.97 6.77 2fmrA14 GLN 54 HE22 -0.16 0.02 0.00 -0.04 7.69 7.51 2fmrA14 ASP 55 H 0.02 0.06 -0.40 -0.55 8.40 7.53 2fmrA14 ASP 55 HA -0.02 0.12 0.40 -0.75 4.63 4.37 2fmrA14 ASP 55 HB2 0.01 -0.00 0.07 -0.04 2.71 2.75 2fmrA14 ASP 55 HB3 0.02 0.05 -0.03 -0.04 2.70 2.71 2fmrA14 ALA 56 H 0.04 0.14 -0.23 -0.55 8.40 7.80 2fmrA14 ALA 56 HA 0.04 0.10 0.36 -0.75 4.34 4.10 2fmrA14 ALA 56 HB3 0.07 0.03 -0.08 -0.04 1.41 1.39 2fmrA14 VAL 57 H 0.05 0.36 -0.37 -0.55 8.24 7.73 2fmrA14 VAL 57 HA 0.07 0.03 0.29 -0.75 4.13 3.77 2fmrA14 VAL 57 HB 0.01 0.18 0.01 -0.04 2.12 2.28 2fmrA14 VAL 57 HG13 0.06 -0.02 -0.15 -0.04 0.97 0.82 2fmrA14 VAL 57 HG23 0.11 -0.01 -0.24 -0.04 0.95 0.77 2fmrA14 LYS 58 H -0.02 0.36 -0.39 -0.55 8.42 7.82 2fmrA14 LYS 58 HA -0.07 0.05 0.40 -0.75 4.32 3.95 2fmrA14 LYS 58 HB2 -0.06 0.14 0.21 -0.04 1.87 2.12 2fmrA14 LYS 58 HB3 -0.09 -0.01 0.00 -0.04 1.79 1.66 2fmrA14 LYS 58 HG2 -0.07 -0.03 0.01 -0.04 1.46 1.34 2fmrA14 LYS 58 HG3 -0.06 0.13 0.08 -0.04 1.46 1.57 2fmrA14 LYS 58 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.63 2fmrA14 LYS 58 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 2fmrA14 LYS 58 HE2 -0.08 -0.01 -0.05 -0.04 2.99 2.81 2fmrA14 LYS 58 HE3 -0.08 0.11 -0.21 -0.04 2.99 2.76 2fmrA14 LYS 59 H -0.07 0.41 0.00 -0.55 8.42 8.21 2fmrA14 LYS 59 HA -0.29 0.02 0.32 -0.75 4.32 3.62 2fmrA14 LYS 59 HB2 -0.01 0.05 0.10 -0.04 1.87 1.96 2fmrA14 LYS 59 HB3 -0.10 0.01 -0.02 -0.04 1.79 1.65 2fmrA14 LYS 59 HG2 -0.07 -0.01 0.08 -0.04 1.46 1.42 2fmrA14 LYS 59 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 2fmrA14 LYS 59 HD2 -0.11 0.02 0.01 -0.04 1.69 1.57 2fmrA14 LYS 59 HD3 -0.15 -0.02 0.00 -0.04 1.68 1.48 2fmrA14 LYS 59 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2fmrA14 LYS 59 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2fmrA14 ALA 60 H -0.01 0.43 -0.52 -0.55 8.40 7.75 2fmrA14 ALA 60 HA 0.29 0.01 0.37 -0.75 4.34 4.26 2fmrA14 ALA 60 HB3 0.12 0.02 0.08 -0.04 1.41 1.59 2fmrA14 ARG 61 H -0.02 0.59 -0.07 -0.55 8.46 8.40 2fmrA14 ARG 61 HA 0.01 -0.09 0.38 -0.75 4.34 3.89 2fmrA14 ARG 61 HB2 0.00 0.08 0.16 -0.04 1.90 2.11 2fmrA14 ARG 61 HB3 -0.16 0.11 0.13 -0.04 1.80 1.84 2fmrA14 ARG 61 HG2 -0.62 -0.18 0.07 -0.04 1.67 0.89 2fmrA14 ARG 61 HG3 -0.45 -0.02 -0.01 -0.04 1.67 1.15 2fmrA14 ARG 61 HD2 -0.29 0.06 -0.15 -0.04 3.22 2.80 2fmrA14 ARG 61 HD3 -0.57 -0.00 -0.11 -0.04 3.22 2.49 2fmrA14 SER 62 H -0.25 0.52 -0.30 -0.55 8.46 7.89 2fmrA14 SER 62 HA -0.22 -0.01 0.25 -0.75 4.49 3.76 2fmrA14 SER 62 HB2 -0.37 0.04 0.07 -0.04 3.95 3.65 2fmrA14 SER 62 HB3 -0.59 0.05 -0.06 -0.04 3.93 3.29 2fmrA14 PHE 63 H -0.38 0.38 -0.38 -0.55 8.34 7.40 2fmrA14 PHE 63 HA -0.04 -0.00 0.42 -0.75 4.62 4.25 2fmrA14 PHE 63 HB2 -0.00 0.16 0.10 -0.04 3.15 3.37 2fmrA14 PHE 63 HB3 -0.01 -0.11 0.09 -0.04 3.06 2.99 2fmrA14 PHE 63 HD2 -0.01 -0.04 -0.09 -0.04 7.28 7.11 2fmrA14 PHE 63 HE2 -0.01 -0.05 -0.12 -0.04 7.38 7.16 2fmrA14 PHE 63 HZ -0.01 -0.06 -0.05 -0.04 7.32 7.16 2fmrA14 LEU 64 H 0.03 0.28 -0.29 -0.55 8.37 7.85 2fmrA14 LEU 64 HA 0.00 0.03 0.71 -0.75 4.35 4.33 2fmrA14 LEU 64 HB2 0.03 -0.06 0.18 -0.04 1.64 1.74 2fmrA14 LEU 64 HB3 -0.17 -0.01 0.01 -0.04 1.64 1.43 2fmrA14 LEU 64 HG 0.12 -0.15 -0.44 -0.04 1.64 1.13 2fmrA14 LEU 64 HD13 0.19 -0.05 -0.12 -0.04 0.93 0.91 2fmrA14 LEU 64 HD23 0.35 -0.02 -0.07 -0.04 0.89 1.11 2fmrA14 GLU 65 H -0.24 0.09 0.13 -0.55 8.60 8.04 2fmrA14 GLU 65 HA -0.66 -0.07 0.16 -0.75 4.29 2.96 2fmrA14 GLU 65 HB2 -0.17 0.31 -0.23 -0.04 2.09 1.97 2fmrA14 GLU 65 HB3 -0.23 -0.11 0.06 -0.04 1.99 1.66 2fmrA14 GLU 65 HG2 -0.34 -0.14 -0.21 -0.04 2.34 1.61 2fmrA14 GLU 65 HG3 -0.20 0.23 -0.18 -0.04 2.34 2.14