============================================================================= 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 1.550 -10.815 -0.110 -99.200 -91.000 HIS 5 0.900 -3.976 -8.971 -5.400 -99.200 -91.000 PHE 8 1.000 -6.057 2.007 -2.207 -99.200 -91.000 HIS 22 0.900 3.095 20.022 -3.725 -99.200 -91.000 PHE 47 1.000 -5.737 4.425 -7.481 -99.200 -91.000 HIS 48 0.900 -8.569 -3.349 -8.499 -99.200 -91.000 TYR 50 0.840 -2.875 -5.609 -10.583 -99.200 -91.000 PHE 63 1.000 5.494 6.721 -0.479 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fmrA4 ALA 1 HA -0.10 -0.07 0.14 -0.75 4.34 3.56 2fmrA4 ALA 1 HB3 -0.05 -0.01 0.00 -0.04 1.41 1.31 2fmrA4 SER 2 H -0.09 0.14 0.10 -0.55 8.46 8.07 2fmrA4 SER 2 HA 0.03 0.20 0.75 -0.75 4.49 4.72 2fmrA4 SER 2 HB2 0.13 0.02 0.06 -0.04 3.95 4.13 2fmrA4 SER 2 HB3 -0.02 0.01 -0.21 -0.04 3.93 3.67 2fmrA4 ARG 3 H 0.09 0.46 0.35 -0.55 8.46 8.81 2fmrA4 ARG 3 HA -0.03 0.21 0.95 -0.75 4.34 4.72 2fmrA4 ARG 3 HB2 0.03 -0.01 0.12 -0.04 1.90 2.00 2fmrA4 ARG 3 HB3 -0.08 -0.04 -0.03 -0.04 1.80 1.61 2fmrA4 ARG 3 HG2 -0.04 -0.01 0.00 -0.04 1.67 1.58 2fmrA4 ARG 3 HG3 -0.08 -0.00 0.09 -0.04 1.67 1.64 2fmrA4 ARG 3 HD2 -0.03 0.00 -0.06 -0.04 3.22 3.10 2fmrA4 ARG 3 HD3 -0.01 -0.00 -0.78 -0.04 3.22 2.39 2fmrA4 PHE 4 H 0.22 0.45 0.31 -0.55 8.34 8.77 2fmrA4 PHE 4 HA 0.16 0.23 0.96 -0.75 4.62 5.22 2fmrA4 PHE 4 HB2 0.07 -0.13 -0.18 -0.04 3.15 2.87 2fmrA4 PHE 4 HB3 0.07 -0.03 -0.27 -0.04 3.06 2.79 2fmrA4 PHE 4 HD2 0.04 -0.01 0.01 -0.04 7.28 7.27 2fmrA4 PHE 4 HE2 0.01 0.04 0.03 -0.04 7.38 7.41 2fmrA4 PHE 4 HZ 0.01 0.03 0.02 -0.04 7.32 7.34 2fmrA4 HIS 5 H 0.40 0.27 0.17 -0.55 8.41 8.71 2fmrA4 HIS 5 HA 0.18 0.14 0.81 -0.75 4.63 5.00 2fmrA4 HIS 5 HB2 0.21 0.18 0.23 -0.04 3.26 3.85 2fmrA4 HIS 5 HB3 0.34 -0.10 -0.04 -0.04 3.20 3.36 2fmrA4 HIS 5 HD2 0.25 -0.02 -0.18 -0.04 6.97 6.97 2fmrA4 HIS 5 HE1 0.09 0.04 -0.05 -0.04 7.75 7.78 2fmrA4 GLU 6 H 0.17 0.37 0.28 -0.55 8.60 8.87 2fmrA4 GLU 6 HA -0.05 0.11 0.72 -0.75 4.29 4.32 2fmrA4 GLU 6 HB2 -0.01 0.00 -0.25 -0.04 2.09 1.79 2fmrA4 GLU 6 HB3 0.06 -0.01 -0.04 -0.04 1.99 1.96 2fmrA4 GLU 6 HG2 0.07 0.10 -0.15 -0.04 2.34 2.31 2fmrA4 GLU 6 HG3 -0.02 0.01 0.10 -0.04 2.34 2.38 2fmrA4 GLN 7 H 0.03 0.19 0.19 -0.55 8.47 8.33 2fmrA4 GLN 7 HA -0.10 0.50 1.17 -0.75 4.36 5.18 2fmrA4 GLN 7 HB2 -0.29 -0.01 -0.05 -0.04 2.15 1.75 2fmrA4 GLN 7 HB3 -0.24 -0.02 -0.06 -0.04 2.02 1.65 2fmrA4 GLN 7 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 2fmrA4 GLN 7 HG3 0.00 0.02 0.10 -0.04 2.39 2.48 2fmrA4 GLN 7 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.95 2fmrA4 GLN 7 HE22 0.06 0.01 -0.04 -0.04 7.69 7.68 2fmrA4 PHE 8 H -0.26 0.51 0.33 -0.55 8.34 8.37 2fmrA4 PHE 8 HA -0.03 0.05 0.56 -0.75 4.62 4.45 2fmrA4 PHE 8 HB2 -0.02 0.06 0.06 -0.04 3.15 3.21 2fmrA4 PHE 8 HB3 -0.04 0.11 -0.15 -0.04 3.06 2.94 2fmrA4 PHE 8 HD2 -0.03 0.03 -0.37 -0.04 7.28 6.87 2fmrA4 PHE 8 HE2 -0.12 0.03 -0.19 -0.04 7.38 7.05 2fmrA4 PHE 8 HZ -0.32 0.00 -0.13 -0.04 7.32 6.83 2fmrA4 ILE 9 H 0.10 0.15 0.18 -0.55 8.25 8.13 2fmrA4 ILE 9 HA -0.04 0.02 0.71 -0.75 4.18 4.12 2fmrA4 ILE 9 HB 0.03 0.06 0.06 -0.04 1.89 1.99 2fmrA4 ILE 9 HG12 0.06 -0.05 0.15 -0.04 1.49 1.61 2fmrA4 ILE 9 HG13 0.07 -0.02 -0.01 -0.04 1.21 1.21 2fmrA4 ILE 9 HG23 0.01 -0.01 0.14 -0.04 0.93 1.03 2fmrA4 ILE 9 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 2fmrA4 VAL 10 H 0.05 0.22 0.11 -0.55 8.24 8.08 2fmrA4 VAL 10 HA 0.12 0.12 0.83 -0.75 4.13 4.45 2fmrA4 VAL 10 HB 0.28 -0.03 0.01 -0.04 2.12 2.34 2fmrA4 VAL 10 HG13 0.11 -0.01 -0.17 -0.04 0.97 0.86 2fmrA4 VAL 10 HG23 0.06 0.05 -0.30 -0.04 0.95 0.72 2fmrA4 ARG 11 H 0.07 0.13 0.07 -0.55 8.46 8.18 2fmrA4 ARG 11 HA 0.04 0.17 0.47 -0.75 4.34 4.27 2fmrA4 ARG 11 HB2 0.04 0.11 0.14 -0.04 1.90 2.14 2fmrA4 ARG 11 HB3 0.03 -0.26 0.07 -0.04 1.80 1.60 2fmrA4 ARG 11 HG2 0.02 -0.13 0.16 -0.04 1.67 1.68 2fmrA4 ARG 11 HG3 0.03 0.11 0.07 -0.04 1.67 1.83 2fmrA4 ARG 11 HD2 0.02 0.06 0.04 -0.04 3.22 3.29 2fmrA4 ARG 11 HD3 0.02 0.06 0.03 -0.04 3.22 3.29 2fmrA4 GLU 12 H 0.03 0.14 0.18 -0.55 8.60 8.40 2fmrA4 GLU 12 HA 0.04 0.19 0.54 -0.75 4.29 4.31 2fmrA4 GLU 12 HB2 0.02 0.02 0.18 -0.04 2.09 2.26 2fmrA4 GLU 12 HB3 0.02 0.00 0.10 -0.04 1.99 2.06 2fmrA4 GLU 12 HG2 0.01 0.02 0.00 -0.04 2.34 2.34 2fmrA4 GLU 12 HG3 0.02 0.03 0.09 -0.04 2.34 2.44 2fmrA4 ASP 13 H 0.02 0.05 0.07 -0.55 8.40 8.00 2fmrA4 ASP 13 HA 0.02 0.18 0.46 -0.75 4.63 4.54 2fmrA4 ASP 13 HB2 0.01 -0.05 0.14 -0.04 2.71 2.78 2fmrA4 ASP 13 HB3 0.02 0.04 -0.03 -0.04 2.70 2.68 2fmrA4 LEU 14 H 0.03 -0.10 -0.34 -0.55 8.37 7.42 2fmrA4 LEU 14 HA 0.03 0.13 0.29 -0.75 4.35 4.04 2fmrA4 LEU 14 HB2 0.05 -0.23 0.02 -0.04 1.64 1.44 2fmrA4 LEU 14 HB3 0.05 0.15 -0.05 -0.04 1.64 1.74 2fmrA4 LEU 14 HG 0.03 -0.01 0.02 -0.04 1.64 1.65 2fmrA4 LEU 14 HD13 0.02 0.05 -0.00 -0.04 0.93 0.95 2fmrA4 LEU 14 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.78 2fmrA4 MET 15 H 0.06 0.07 -0.72 -0.55 8.47 7.33 2fmrA4 MET 15 HA 0.09 0.02 0.31 -0.75 4.52 4.19 2fmrA4 MET 15 HB2 0.08 0.18 0.23 -0.04 2.15 2.60 2fmrA4 MET 15 HB3 0.07 -0.04 0.04 -0.04 2.03 2.07 2fmrA4 MET 15 HG2 0.28 -0.02 0.02 -0.04 2.63 2.87 2fmrA4 MET 15 HG3 0.15 -0.01 -0.00 -0.04 2.56 2.66 2fmrA4 MET 15 HE3 0.07 -0.01 -0.02 -0.04 2.10 2.10 2fmrA4 GLY 16 H 0.04 0.31 -0.25 -0.55 8.43 7.99 2fmrA4 GLY 16 HA2 0.04 0.09 0.89 -0.51 4.01 4.52 2fmrA4 GLY 16 HA3 0.03 -0.09 0.28 -0.51 4.01 3.73 2fmrA4 LEU 17 H 0.03 0.24 0.09 -0.55 8.37 8.18 2fmrA4 LEU 17 HA -0.00 0.09 0.88 -0.75 4.35 4.56 2fmrA4 LEU 17 HB2 0.02 0.14 -0.11 -0.04 1.64 1.64 2fmrA4 LEU 17 HB3 0.01 -0.02 0.00 -0.04 1.64 1.59 2fmrA4 LEU 17 HG 0.00 0.12 0.09 -0.04 1.64 1.81 2fmrA4 LEU 17 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.77 2fmrA4 LEU 17 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2fmrA4 ALA 18 H -0.05 0.30 0.21 -0.55 8.40 8.32 2fmrA4 ALA 18 HA -0.03 0.20 0.44 -0.75 4.34 4.20 2fmrA4 ALA 18 HB3 -0.15 -0.02 -0.09 -0.04 1.41 1.11 2fmrA4 ILE 19 H -0.46 0.24 0.05 -0.55 8.25 7.53 2fmrA4 ILE 19 HA -0.15 0.18 0.98 -0.75 4.18 4.42 2fmrA4 ILE 19 HB -0.01 0.03 0.22 -0.04 1.89 2.10 2fmrA4 ILE 19 HG12 -0.02 -0.07 -0.13 -0.04 1.49 1.22 2fmrA4 ILE 19 HG13 0.00 0.05 -0.02 -0.04 1.21 1.21 2fmrA4 ILE 19 HG23 -0.02 0.02 0.00 -0.04 0.93 0.88 2fmrA4 ILE 19 HD13 -0.04 0.05 -0.19 -0.04 0.88 0.66 2fmrA4 GLY 20 H -0.20 0.08 0.04 -0.55 8.43 7.81 2fmrA4 GLY 20 HA2 -0.05 0.06 0.25 -0.51 4.01 3.77 2fmrA4 GLY 20 HA3 -0.03 0.27 0.88 -0.51 4.01 4.62 2fmrA4 THR 21 H -0.14 -0.04 0.01 -0.55 8.28 7.57 2fmrA4 THR 21 HA -0.04 -0.01 0.22 -0.75 4.39 3.80 2fmrA4 THR 21 HB 0.01 0.06 0.16 -0.04 4.32 4.51 2fmrA4 THR 21 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.16 2fmrA4 HIS 22 H -0.18 -0.10 -0.41 -0.55 8.41 7.17 2fmrA4 HIS 22 HA 0.00 0.20 0.26 -0.75 4.63 4.34 2fmrA4 HIS 22 HB2 0.01 -0.16 -0.02 -0.04 3.26 3.05 2fmrA4 HIS 22 HB3 -0.00 0.08 -0.14 -0.04 3.20 3.10 2fmrA4 HIS 22 HD2 0.00 0.18 -0.29 -0.04 6.97 6.82 2fmrA4 HIS 22 HE1 0.00 0.01 0.05 -0.04 7.75 7.77 2fmrA4 GLY 23 H 0.09 -0.03 -0.18 -0.55 8.43 7.76 2fmrA4 GLY 23 HA2 0.05 -0.05 0.29 -0.51 4.01 3.78 2fmrA4 GLY 23 HA3 0.04 0.15 0.29 -0.51 4.01 3.98 2fmrA4 ALA 24 H 0.05 0.12 -0.03 -0.55 8.40 7.99 2fmrA4 ALA 24 HA 0.00 0.13 0.64 -0.75 4.34 4.37 2fmrA4 ALA 24 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 2fmrA4 ASN 25 H 0.03 0.07 0.05 -0.55 8.53 8.13 2fmrA4 ASN 25 HA 0.04 0.30 0.65 -0.75 4.76 5.00 2fmrA4 ASN 25 HB2 0.04 -0.13 0.26 -0.04 2.88 3.01 2fmrA4 ASN 25 HB3 0.01 0.11 0.09 -0.04 2.79 2.97 2fmrA4 ASN 25 HD21 0.04 0.21 0.37 -0.04 7.03 7.60 2fmrA4 ASN 25 HD22 0.04 -0.09 0.13 -0.04 7.74 7.78 2fmrA4 ILE 26 H 0.04 0.09 0.08 -0.55 8.25 7.91 2fmrA4 ILE 26 HA 0.04 0.15 0.46 -0.75 4.18 4.07 2fmrA4 ILE 26 HB 0.07 -0.03 0.05 -0.04 1.89 1.94 2fmrA4 ILE 26 HG12 0.19 0.05 -0.01 -0.04 1.49 1.69 2fmrA4 ILE 26 HG13 0.08 -0.03 0.07 -0.04 1.21 1.29 2fmrA4 ILE 26 HG23 0.11 0.01 -0.11 -0.04 0.93 0.90 2fmrA4 ILE 26 HD13 0.16 0.01 -0.01 -0.04 0.88 1.00 2fmrA4 GLN 27 H 0.02 0.06 -0.18 -0.55 8.47 7.82 2fmrA4 GLN 27 HA 0.01 0.10 0.31 -0.75 4.36 4.02 2fmrA4 GLN 27 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 2fmrA4 GLN 27 HB3 -0.03 0.06 -0.08 -0.04 2.02 1.93 2fmrA4 GLN 27 HG2 -0.02 0.03 -0.05 -0.04 2.40 2.32 2fmrA4 GLN 27 HG3 -0.00 0.00 0.06 -0.04 2.39 2.40 2fmrA4 GLN 27 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 2fmrA4 GLN 27 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 2fmrA4 GLN 28 H -0.06 0.11 -0.72 -0.55 8.47 7.25 2fmrA4 GLN 28 HA -0.19 0.08 0.42 -0.75 4.36 3.92 2fmrA4 GLN 28 HB2 -0.23 0.15 0.09 -0.04 2.15 2.12 2fmrA4 GLN 28 HB3 -0.79 -0.03 -0.01 -0.04 2.02 1.14 2fmrA4 GLN 28 HG2 -0.13 -0.12 0.00 -0.04 2.40 2.12 2fmrA4 GLN 28 HG3 -0.21 0.08 0.11 -0.04 2.39 2.32 2fmrA4 GLN 28 HE21 -0.11 -0.08 -0.18 -0.04 6.97 6.55 2fmrA4 GLN 28 HE22 -0.12 -0.00 -0.05 -0.04 7.69 7.47 2fmrA4 ALA 29 H -0.01 0.34 -0.13 -0.55 8.40 8.06 2fmrA4 ALA 29 HA 0.16 -0.00 0.40 -0.75 4.34 4.14 2fmrA4 ALA 29 HB3 0.09 0.02 0.12 -0.04 1.41 1.59 2fmrA4 ARG 30 H 0.02 0.40 -0.37 -0.55 8.46 7.95 2fmrA4 ARG 30 HA 0.05 -0.00 0.34 -0.75 4.34 3.97 2fmrA4 ARG 30 HB2 0.03 0.02 0.05 -0.04 1.90 1.96 2fmrA4 ARG 30 HB3 0.01 0.09 -0.05 -0.04 1.80 1.81 2fmrA4 ARG 30 HG2 0.03 0.03 -0.03 -0.04 1.67 1.66 2fmrA4 ARG 30 HG3 0.05 -0.03 0.00 -0.04 1.67 1.65 2fmrA4 ARG 30 HD2 0.05 -0.07 -0.02 -0.04 3.22 3.15 2fmrA4 ARG 30 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.15 2fmrA4 LYS 31 H -0.03 0.25 -0.46 -0.55 8.42 7.63 2fmrA4 LYS 31 HA -0.01 -0.02 0.38 -0.75 4.32 3.92 2fmrA4 LYS 31 HB2 -0.08 0.06 0.22 -0.04 1.87 2.03 2fmrA4 LYS 31 HB3 -0.08 -0.01 0.02 -0.04 1.79 1.67 2fmrA4 LYS 31 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 2fmrA4 LYS 31 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.41 2fmrA4 LYS 31 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.55 2fmrA4 LYS 31 HD3 -0.11 0.00 0.01 -0.04 1.68 1.54 2fmrA4 LYS 31 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.90 2fmrA4 LYS 31 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.86 2fmrA4 VAL 32 H 0.02 0.29 -0.29 -0.55 8.24 7.71 2fmrA4 VAL 32 HA 0.05 -0.02 0.35 -0.75 4.13 3.76 2fmrA4 VAL 32 HB 0.09 0.17 0.14 -0.04 2.12 2.48 2fmrA4 VAL 32 HG13 0.08 -0.02 -0.08 -0.04 0.97 0.91 2fmrA4 VAL 32 HG23 0.21 -0.01 -0.02 -0.04 0.95 1.09 2fmrA4 PRO 33 HA 0.03 0.14 0.54 -0.51 4.44 4.64 2fmrA4 PRO 33 HB2 0.03 -0.03 0.08 -0.04 2.28 2.32 2fmrA4 PRO 33 HB3 0.02 0.07 0.14 -0.04 2.02 2.21 2fmrA4 PRO 33 HG2 0.03 -0.05 0.17 -0.04 2.03 2.14 2fmrA4 PRO 33 HG3 0.03 0.03 0.12 -0.04 2.03 2.17 2fmrA4 PRO 33 HD2 0.05 0.01 0.20 -0.04 3.68 3.90 2fmrA4 PRO 33 HD3 0.03 0.20 0.23 -0.04 3.65 4.07 2fmrA4 GLY 34 H 0.05 0.38 0.17 -0.55 8.43 8.48 2fmrA4 GLY 34 HA2 0.06 0.02 0.31 -0.51 4.01 3.88 2fmrA4 GLY 34 HA3 0.06 0.02 0.62 -0.51 4.01 4.20 2fmrA4 VAL 35 H 0.07 0.36 -0.03 -0.55 8.24 8.08 2fmrA4 VAL 35 HA 0.11 -0.09 0.53 -0.75 4.13 3.92 2fmrA4 VAL 35 HB 0.07 0.21 0.13 -0.04 2.12 2.48 2fmrA4 VAL 35 HG13 0.09 -0.04 -0.21 -0.04 0.97 0.77 2fmrA4 VAL 35 HG23 0.08 -0.01 -0.08 -0.04 0.95 0.90 2fmrA4 THR 36 H 0.13 0.61 0.68 -0.55 8.28 9.16 2fmrA4 THR 36 HA 0.07 0.11 0.67 -0.75 4.39 4.49 2fmrA4 THR 36 HB 0.07 0.05 -0.04 -0.04 4.32 4.36 2fmrA4 THR 36 HG23 0.06 0.02 0.02 -0.04 1.22 1.28 2fmrA4 ALA 37 H 0.18 0.46 0.28 -0.55 8.40 8.77 2fmrA4 ALA 37 HA 0.11 0.08 0.43 -0.75 4.34 4.20 2fmrA4 ALA 37 HB3 0.18 0.05 -0.07 -0.04 1.41 1.53 2fmrA4 ILE 38 H 0.09 0.24 0.19 -0.55 8.25 8.23 2fmrA4 ILE 38 HA -0.02 0.18 1.05 -0.75 4.18 4.64 2fmrA4 ILE 38 HB 0.08 -0.02 -0.06 -0.04 1.89 1.86 2fmrA4 ILE 38 HG12 0.20 0.02 -0.05 -0.04 1.49 1.62 2fmrA4 ILE 38 HG13 0.15 0.14 0.18 -0.04 1.21 1.63 2fmrA4 ILE 38 HG23 0.09 -0.01 -0.02 -0.04 0.93 0.96 2fmrA4 ILE 38 HD13 0.18 -0.01 -0.05 -0.04 0.88 0.95 2fmrA4 ASP 39 H 0.00 0.59 0.36 -0.55 8.40 8.81 2fmrA4 ASP 39 HA -0.02 0.09 0.59 -0.75 4.63 4.53 2fmrA4 ASP 39 HB2 0.05 0.07 -0.34 -0.04 2.71 2.45 2fmrA4 ASP 39 HB3 -0.03 -0.03 -0.10 -0.04 2.70 2.51 2fmrA4 LEU 40 H -0.14 0.18 0.22 -0.55 8.37 8.09 2fmrA4 LEU 40 HA -0.54 0.22 1.08 -0.75 4.35 4.35 2fmrA4 LEU 40 HB2 -0.54 0.00 -0.01 -0.04 1.64 1.06 2fmrA4 LEU 40 HB3 -0.24 -0.03 0.05 -0.04 1.64 1.38 2fmrA4 LEU 40 HG -0.31 0.03 0.09 -0.04 1.64 1.41 2fmrA4 LEU 40 HD13 -1.21 0.02 0.04 -0.04 0.93 -0.26 2fmrA4 LEU 40 HD23 -0.17 0.00 -0.03 -0.04 0.89 0.64 2fmrA4 ASP 41 H -0.22 0.57 0.36 -0.55 8.40 8.56 2fmrA4 ASP 41 HA -0.09 0.17 0.99 -0.75 4.63 4.95 2fmrA4 ASP 41 HB2 0.05 0.21 0.08 -0.04 2.71 3.00 2fmrA4 ASP 41 HB3 -0.00 -0.25 -0.06 -0.04 2.70 2.34 2fmrA4 GLU 42 H -0.05 0.13 0.21 -0.55 8.60 8.34 2fmrA4 GLU 42 HA -0.04 0.27 0.89 -0.75 4.29 4.66 2fmrA4 GLU 42 HB2 -0.03 -0.06 0.17 -0.04 2.09 2.13 2fmrA4 GLU 42 HB3 -0.03 0.08 0.03 -0.04 1.99 2.03 2fmrA4 GLU 42 HG2 -0.04 0.07 -0.04 -0.04 2.34 2.28 2fmrA4 GLU 42 HG3 -0.06 -0.07 -0.20 -0.04 2.34 1.97 2fmrA4 ASP 43 H -0.03 0.06 0.18 -0.55 8.40 8.06 2fmrA4 ASP 43 HA -0.01 0.15 0.41 -0.75 4.63 4.42 2fmrA4 ASP 43 HB2 -0.01 0.08 0.02 -0.04 2.71 2.77 2fmrA4 ASP 43 HB3 -0.01 0.03 0.13 -0.04 2.70 2.81 2fmrA4 THR 44 H -0.01 -0.14 -0.30 -0.55 8.28 7.28 2fmrA4 THR 44 HA 0.02 0.24 0.65 -0.75 4.39 4.55 2fmrA4 THR 44 HB 0.07 -0.08 -0.16 -0.04 4.32 4.11 2fmrA4 THR 44 HG23 0.07 0.02 -0.11 -0.04 1.22 1.17 2fmrA4 CYS 45 H -0.01 -0.24 -0.73 -0.55 8.50 6.98 2fmrA4 CYS 45 HA -0.04 0.27 0.37 -0.75 4.58 4.43 2fmrA4 CYS 45 HB2 -0.00 0.04 -0.41 -0.04 2.97 2.56 2fmrA4 CYS 45 HB3 0.00 0.02 0.26 -0.04 2.97 3.21 2fmrA4 THR 46 H -0.03 0.09 0.08 -0.55 8.28 7.88 2fmrA4 THR 46 HA -0.07 0.13 0.60 -0.75 4.39 4.30 2fmrA4 THR 46 HB 0.18 -0.10 -0.25 -0.04 4.32 4.11 2fmrA4 THR 46 HG23 -0.28 0.01 -0.23 -0.04 1.22 0.68 2fmrA4 PHE 47 H -0.28 0.48 0.17 -0.55 8.34 8.16 2fmrA4 PHE 47 HA -0.16 0.13 1.10 -0.75 4.62 4.93 2fmrA4 PHE 47 HB2 -0.88 0.16 0.16 -0.04 3.15 2.55 2fmrA4 PHE 47 HB3 -1.19 -0.04 0.05 -0.04 3.06 1.84 2fmrA4 PHE 47 HD2 -0.18 0.01 -0.04 -0.04 7.28 7.03 2fmrA4 PHE 47 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 2fmrA4 PHE 47 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.18 2fmrA4 HIS 48 H 0.10 0.45 0.27 -0.55 8.41 8.68 2fmrA4 HIS 48 HA -0.02 0.26 1.07 -0.75 4.63 5.20 2fmrA4 HIS 48 HB2 -0.21 -0.01 -0.00 -0.04 3.26 3.00 2fmrA4 HIS 48 HB3 -0.24 0.02 -0.09 -0.04 3.20 2.85 2fmrA4 HIS 48 HD2 -0.11 0.06 -0.47 -0.04 6.97 6.40 2fmrA4 HIS 48 HE1 0.06 0.02 -0.15 -0.04 7.75 7.64 2fmrA4 ILE 49 H 0.01 0.39 0.29 -0.55 8.25 8.39 2fmrA4 ILE 49 HA -0.08 0.17 1.05 -0.75 4.18 4.57 2fmrA4 ILE 49 HB 0.11 -0.11 0.10 -0.04 1.89 1.95 2fmrA4 ILE 49 HG12 0.21 0.11 -0.14 -0.04 1.49 1.63 2fmrA4 ILE 49 HG13 0.19 0.01 -0.13 -0.04 1.21 1.24 2fmrA4 ILE 49 HG23 0.09 0.00 -0.09 -0.04 0.93 0.89 2fmrA4 ILE 49 HD13 0.15 0.03 -0.32 -0.04 0.88 0.70 2fmrA4 TYR 50 H 0.00 0.63 0.34 -0.55 8.29 8.71 2fmrA4 TYR 50 HA 0.15 0.12 1.03 -0.75 4.56 5.11 2fmrA4 TYR 50 HB2 0.06 0.08 0.25 -0.04 3.06 3.41 2fmrA4 TYR 50 HB3 0.04 -0.00 -0.01 -0.04 2.98 2.97 2fmrA4 TYR 50 HD2 0.03 0.02 -0.18 -0.04 7.15 6.97 2fmrA4 TYR 50 HE2 0.00 -0.01 -0.19 -0.04 6.85 6.61 2fmrA4 GLY 51 H 0.27 0.49 0.30 -0.55 8.43 8.95 2fmrA4 GLY 51 HA2 0.14 0.17 0.93 -0.51 4.01 4.74 2fmrA4 GLY 51 HA3 0.15 -0.03 0.25 -0.51 4.01 3.87 2fmrA4 GLU 52 H 0.12 0.36 0.14 -0.55 8.60 8.68 2fmrA4 GLU 52 HA 0.16 -0.06 0.96 -0.75 4.29 4.59 2fmrA4 GLU 52 HB2 0.08 0.01 0.25 -0.04 2.09 2.39 2fmrA4 GLU 52 HB3 0.07 0.06 0.05 -0.04 1.99 2.12 2fmrA4 GLU 52 HG2 0.07 0.15 0.04 -0.04 2.34 2.56 2fmrA4 GLU 52 HG3 0.08 -0.05 0.09 -0.04 2.34 2.42 2fmrA4 ASP 53 H 0.18 0.17 -0.08 -0.55 8.40 8.11 2fmrA4 ASP 53 HA 0.18 0.16 0.64 -0.75 4.63 4.85 2fmrA4 ASP 53 HB2 0.07 0.06 -0.07 -0.04 2.71 2.73 2fmrA4 ASP 53 HB3 0.04 -0.29 0.12 -0.04 2.70 2.52 2fmrA4 GLN 54 H -0.10 0.31 0.11 -0.55 8.47 8.24 2fmrA4 GLN 54 HA -0.48 0.08 0.35 -0.75 4.36 3.56 2fmrA4 GLN 54 HB2 -1.69 0.06 0.12 -0.04 2.15 0.60 2fmrA4 GLN 54 HB3 -0.39 0.03 0.08 -0.04 2.02 1.70 2fmrA4 GLN 54 HG2 -0.33 -0.05 0.05 -0.04 2.40 2.03 2fmrA4 GLN 54 HG3 -0.61 0.06 0.04 -0.04 2.39 1.84 2fmrA4 GLN 54 HE21 -0.16 -0.03 -0.08 -0.04 6.97 6.65 2fmrA4 GLN 54 HE22 -0.11 0.04 -0.04 -0.04 7.69 7.53 2fmrA4 ASP 55 H -0.08 0.06 -0.40 -0.55 8.40 7.42 2fmrA4 ASP 55 HA -0.08 0.15 0.53 -0.75 4.63 4.47 2fmrA4 ASP 55 HB2 -0.02 -0.02 0.04 -0.04 2.71 2.67 2fmrA4 ASP 55 HB3 -0.03 0.09 -0.01 -0.04 2.70 2.71 2fmrA4 ALA 56 H -0.01 0.09 -0.23 -0.55 8.40 7.71 2fmrA4 ALA 56 HA 0.02 0.17 0.50 -0.75 4.34 4.28 2fmrA4 ALA 56 HB3 0.05 0.04 0.02 -0.04 1.41 1.47 2fmrA4 VAL 57 H -0.02 0.47 -0.13 -0.55 8.24 8.01 2fmrA4 VAL 57 HA 0.04 0.13 0.45 -0.75 4.13 4.00 2fmrA4 VAL 57 HB -0.04 0.01 -0.04 -0.04 2.12 2.01 2fmrA4 VAL 57 HG13 0.05 -0.00 -0.22 -0.04 0.97 0.76 2fmrA4 VAL 57 HG23 0.11 -0.03 -0.21 -0.04 0.95 0.78 2fmrA4 LYS 58 H -0.09 0.43 -0.13 -0.55 8.42 8.08 2fmrA4 LYS 58 HA -0.12 0.04 0.34 -0.75 4.32 3.82 2fmrA4 LYS 58 HB2 -0.12 -0.02 0.05 -0.04 1.87 1.73 2fmrA4 LYS 58 HB3 -0.13 0.07 0.16 -0.04 1.79 1.85 2fmrA4 LYS 58 HG2 -0.11 -0.05 0.11 -0.04 1.46 1.37 2fmrA4 LYS 58 HG3 -0.09 -0.12 0.04 -0.04 1.46 1.25 2fmrA4 LYS 58 HD2 -0.09 0.10 -0.07 -0.04 1.69 1.59 2fmrA4 LYS 58 HD3 -0.12 -0.04 -0.44 -0.04 1.68 1.04 2fmrA4 LYS 58 HE2 -0.08 0.00 -0.04 -0.04 2.99 2.82 2fmrA4 LYS 58 HE3 -0.09 -0.02 -0.04 -0.04 2.99 2.80 2fmrA4 LYS 59 H -0.06 0.20 -0.66 -0.55 8.42 7.34 2fmrA4 LYS 59 HA -0.20 0.06 0.45 -0.75 4.32 3.87 2fmrA4 LYS 59 HB2 -0.02 0.18 0.12 -0.04 1.87 2.11 2fmrA4 LYS 59 HB3 0.03 0.02 -0.08 -0.04 1.79 1.72 2fmrA4 LYS 59 HG2 -0.12 -0.06 0.01 -0.04 1.46 1.26 2fmrA4 LYS 59 HG3 -0.04 0.06 0.04 -0.04 1.46 1.48 2fmrA4 LYS 59 HD2 -0.10 -0.02 -0.01 -0.04 1.69 1.53 2fmrA4 LYS 59 HD3 -0.07 -0.02 0.00 -0.04 1.68 1.54 2fmrA4 LYS 59 HE2 0.07 0.04 -0.00 -0.04 2.99 3.05 2fmrA4 LYS 59 HE3 0.14 -0.00 -0.02 -0.04 2.99 3.06 2fmrA4 ALA 60 H 0.00 0.27 -0.33 -0.55 8.40 7.80 2fmrA4 ALA 60 HA 0.25 0.04 0.44 -0.75 4.34 4.32 2fmrA4 ALA 60 HB3 0.08 0.05 0.11 -0.04 1.41 1.61 2fmrA4 ARG 61 H -0.08 0.42 -0.41 -0.55 8.46 7.84 2fmrA4 ARG 61 HA -0.13 0.03 0.36 -0.75 4.34 3.85 2fmrA4 ARG 61 HB2 -0.17 0.05 0.03 -0.04 1.90 1.77 2fmrA4 ARG 61 HB3 -0.23 0.11 0.03 -0.04 1.80 1.67 2fmrA4 ARG 61 HG2 -0.72 -0.04 -0.04 -0.04 1.67 0.82 2fmrA4 ARG 61 HG3 -0.65 -0.02 -0.09 -0.04 1.67 0.88 2fmrA4 ARG 61 HD2 -0.30 0.03 -0.06 -0.04 3.22 2.85 2fmrA4 ARG 61 HD3 -0.45 -0.00 -0.12 -0.04 3.22 2.61 2fmrA4 SER 62 H -0.22 0.37 -0.21 -0.55 8.46 7.84 2fmrA4 SER 62 HA -0.20 0.01 0.33 -0.75 4.49 3.88 2fmrA4 SER 62 HB2 -0.26 -0.02 0.11 -0.04 3.95 3.74 2fmrA4 SER 62 HB3 -0.49 0.19 0.15 -0.04 3.93 3.74 2fmrA4 PHE 63 H -0.22 0.27 -0.44 -0.55 8.34 7.40 2fmrA4 PHE 63 HA -0.03 0.04 0.46 -0.75 4.62 4.34 2fmrA4 PHE 63 HB2 -0.03 0.10 0.14 -0.04 3.15 3.32 2fmrA4 PHE 63 HB3 -0.02 0.00 0.06 -0.04 3.06 3.07 2fmrA4 PHE 63 HD2 -0.02 -0.01 -0.06 -0.04 7.28 7.15 2fmrA4 PHE 63 HE2 -0.02 -0.03 -0.08 -0.04 7.38 7.22 2fmrA4 PHE 63 HZ -0.02 -0.03 -0.04 -0.04 7.32 7.19 2fmrA4 LEU 64 H 0.05 0.42 -0.11 -0.55 8.37 8.19 2fmrA4 LEU 64 HA -0.02 -0.05 0.39 -0.75 4.35 3.91 2fmrA4 LEU 64 HB2 0.00 0.03 0.13 -0.04 1.64 1.76 2fmrA4 LEU 64 HB3 -0.20 -0.07 -0.04 -0.04 1.64 1.29 2fmrA4 LEU 64 HG 0.04 0.11 0.09 -0.04 1.64 1.84 2fmrA4 LEU 64 HD13 0.04 -0.04 -0.20 -0.04 0.93 0.68 2fmrA4 LEU 64 HD23 -0.14 -0.04 -0.09 -0.04 0.89 0.58 2fmrA4 GLU 65 H -0.08 0.87 -0.14 -0.55 8.60 8.70 2fmrA4 GLU 65 HA 0.00 0.02 0.24 -0.75 4.29 3.80 2fmrA4 GLU 65 HB2 -0.15 0.10 0.01 -0.04 2.09 2.02 2fmrA4 GLU 65 HB3 -0.10 -0.08 0.01 -0.04 1.99 1.79 2fmrA4 GLU 65 HG2 -0.34 -0.02 -0.09 -0.04 2.34 1.85 2fmrA4 GLU 65 HG3 -0.39 -0.08 -0.11 -0.04 2.34 1.73