============================================================================= 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 0.813 -10.927 -0.840 -99.200 -91.000 HIS 5 0.900 -3.207 -8.845 -7.371 -99.200 -91.000 PHE 8 1.000 -6.219 2.014 -2.500 -99.200 -91.000 HIS 22 0.900 6.385 20.924 -11.241 -99.200 -91.000 PHE 47 1.000 -6.046 4.684 -7.692 -99.200 -91.000 HIS 48 0.900 -8.766 -3.241 -7.965 -99.200 -91.000 TYR 50 0.840 -2.612 -5.734 -11.297 -99.200 -91.000 PHE 63 1.000 5.281 6.987 -0.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fmrA5 ALA 1 HA 0.02 -0.01 0.09 -0.75 4.34 3.68 2fmrA5 ALA 1 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 2fmrA5 SER 2 H -0.03 0.15 0.02 -0.55 8.46 8.05 2fmrA5 SER 2 HA -0.05 0.01 0.50 -0.75 4.49 4.20 2fmrA5 SER 2 HB2 -0.25 0.20 0.10 -0.04 3.95 3.96 2fmrA5 SER 2 HB3 0.02 -0.03 -0.06 -0.04 3.93 3.81 2fmrA5 ARG 3 H -0.04 0.13 0.26 -0.55 8.46 8.25 2fmrA5 ARG 3 HA 0.02 0.13 0.57 -0.75 4.34 4.30 2fmrA5 ARG 3 HB2 0.02 0.06 0.11 -0.04 1.90 2.06 2fmrA5 ARG 3 HB3 0.06 -0.05 0.13 -0.04 1.80 1.90 2fmrA5 ARG 3 HG2 0.19 -0.02 0.08 -0.04 1.67 1.89 2fmrA5 ARG 3 HG3 0.07 0.01 0.07 -0.04 1.67 1.78 2fmrA5 ARG 3 HD2 0.04 0.01 0.02 -0.04 3.22 3.26 2fmrA5 ARG 3 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.20 2fmrA5 PHE 4 H -0.05 0.39 0.21 -0.55 8.34 8.34 2fmrA5 PHE 4 HA -0.10 0.19 0.93 -0.75 4.62 4.88 2fmrA5 PHE 4 HB2 -0.08 -0.11 -0.12 -0.04 3.15 2.80 2fmrA5 PHE 4 HB3 -0.06 -0.04 -0.22 -0.04 3.06 2.71 2fmrA5 PHE 4 HD2 -0.03 0.02 -0.31 -0.04 7.28 6.93 2fmrA5 PHE 4 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 2fmrA5 PHE 4 HZ -0.00 0.01 -0.00 -0.04 7.32 7.29 2fmrA5 HIS 5 H -0.13 0.20 0.17 -0.55 8.41 8.10 2fmrA5 HIS 5 HA 0.12 0.33 0.94 -0.75 4.63 5.26 2fmrA5 HIS 5 HB2 -0.02 -0.03 -0.03 -0.04 3.26 3.14 2fmrA5 HIS 5 HB3 0.11 -0.06 0.07 -0.04 3.20 3.27 2fmrA5 HIS 5 HD2 -0.22 0.04 0.02 -0.04 6.97 6.76 2fmrA5 HIS 5 HE1 -0.15 0.09 -0.11 -0.04 7.75 7.54 2fmrA5 GLU 6 H 0.29 0.31 0.22 -0.55 8.60 8.87 2fmrA5 GLU 6 HA 0.14 0.13 0.78 -0.75 4.29 4.58 2fmrA5 GLU 6 HB2 0.17 -0.03 -0.19 -0.04 2.09 2.00 2fmrA5 GLU 6 HB3 0.29 -0.02 0.15 -0.04 1.99 2.37 2fmrA5 GLU 6 HG2 0.10 0.00 -0.04 -0.04 2.34 2.36 2fmrA5 GLU 6 HG3 0.16 0.03 -0.02 -0.04 2.34 2.47 2fmrA5 GLN 7 H 0.09 0.20 0.12 -0.55 8.47 8.34 2fmrA5 GLN 7 HA -0.31 0.51 1.24 -0.75 4.36 5.05 2fmrA5 GLN 7 HB2 -0.72 0.00 -0.04 -0.04 2.15 1.36 2fmrA5 GLN 7 HB3 -0.17 -0.06 -0.06 -0.04 2.02 1.69 2fmrA5 GLN 7 HG2 0.00 -0.04 0.18 -0.04 2.40 2.50 2fmrA5 GLN 7 HG3 -0.06 0.02 -0.03 -0.04 2.39 2.27 2fmrA5 GLN 7 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.90 2fmrA5 GLN 7 HE22 0.02 0.02 -0.04 -0.04 7.69 7.65 2fmrA5 PHE 8 H -0.58 0.68 0.39 -0.55 8.34 8.28 2fmrA5 PHE 8 HA -0.04 0.12 0.75 -0.75 4.62 4.71 2fmrA5 PHE 8 HB2 -0.01 0.04 0.07 -0.04 3.15 3.22 2fmrA5 PHE 8 HB3 -0.02 0.05 -0.10 -0.04 3.06 2.95 2fmrA5 PHE 8 HD2 -0.00 -0.01 -0.39 -0.04 7.28 6.83 2fmrA5 PHE 8 HE2 -0.09 0.09 -0.15 -0.04 7.38 7.19 2fmrA5 PHE 8 HZ -0.16 0.00 -0.10 -0.04 7.32 7.02 2fmrA5 ILE 9 H 0.15 0.14 0.20 -0.55 8.25 8.19 2fmrA5 ILE 9 HA 0.02 0.18 0.91 -0.75 4.18 4.54 2fmrA5 ILE 9 HB 0.05 0.05 0.05 -0.04 1.89 2.00 2fmrA5 ILE 9 HG12 0.06 -0.01 0.13 -0.04 1.49 1.63 2fmrA5 ILE 9 HG13 0.10 -0.04 0.21 -0.04 1.21 1.44 2fmrA5 ILE 9 HG23 0.02 0.05 0.06 -0.04 0.93 1.02 2fmrA5 ILE 9 HD13 0.04 -0.00 -0.01 -0.04 0.88 0.87 2fmrA5 VAL 10 H 0.09 0.24 0.09 -0.55 8.24 8.11 2fmrA5 VAL 10 HA 0.14 0.14 0.90 -0.75 4.13 4.55 2fmrA5 VAL 10 HB 0.26 -0.06 -0.04 -0.04 2.12 2.24 2fmrA5 VAL 10 HG13 0.09 0.04 -0.20 -0.04 0.97 0.86 2fmrA5 VAL 10 HG23 0.13 0.01 -0.24 -0.04 0.95 0.82 2fmrA5 ARG 11 H 0.07 0.18 0.07 -0.55 8.46 8.23 2fmrA5 ARG 11 HA 0.04 0.09 0.43 -0.75 4.34 4.15 2fmrA5 ARG 11 HB2 0.04 0.11 0.13 -0.04 1.90 2.14 2fmrA5 ARG 11 HB3 0.03 -0.16 0.01 -0.04 1.80 1.64 2fmrA5 ARG 11 HG2 0.03 -0.10 0.11 -0.04 1.67 1.67 2fmrA5 ARG 11 HG3 0.03 0.09 0.04 -0.04 1.67 1.79 2fmrA5 ARG 11 HD2 0.02 0.07 0.02 -0.04 3.22 3.29 2fmrA5 ARG 11 HD3 0.02 -0.09 0.01 -0.04 3.22 3.11 2fmrA5 GLU 12 H 0.03 0.19 0.18 -0.55 8.60 8.46 2fmrA5 GLU 12 HA 0.04 0.12 0.34 -0.75 4.29 4.04 2fmrA5 GLU 12 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 2fmrA5 GLU 12 HB3 0.02 0.04 0.00 -0.04 1.99 2.02 2fmrA5 GLU 12 HG2 0.03 0.04 0.07 -0.04 2.34 2.43 2fmrA5 GLU 12 HG3 0.02 0.01 0.09 -0.04 2.34 2.43 2fmrA5 ASP 13 H 0.03 0.04 -0.33 -0.55 8.40 7.58 2fmrA5 ASP 13 HA 0.02 0.10 0.41 -0.75 4.63 4.40 2fmrA5 ASP 13 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 2fmrA5 ASP 13 HB3 0.02 -0.00 -0.01 -0.04 2.70 2.66 2fmrA5 LEU 14 H 0.04 0.24 -0.45 -0.55 8.37 7.66 2fmrA5 LEU 14 HA 0.03 0.11 0.83 -0.75 4.35 4.57 2fmrA5 LEU 14 HB2 0.03 -0.04 0.10 -0.04 1.64 1.69 2fmrA5 LEU 14 HB3 0.02 0.09 0.17 -0.04 1.64 1.87 2fmrA5 LEU 14 HG 0.02 -0.09 -0.47 -0.04 1.64 1.05 2fmrA5 LEU 14 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 2fmrA5 LEU 14 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 2fmrA5 MET 15 H 0.06 0.28 -0.44 -0.55 8.47 7.83 2fmrA5 MET 15 HA 0.18 0.09 0.38 -0.75 4.52 4.42 2fmrA5 MET 15 HB2 0.07 -0.01 0.06 -0.04 2.15 2.23 2fmrA5 MET 15 HB3 0.07 -0.03 -0.04 -0.04 2.03 2.00 2fmrA5 MET 15 HG2 0.17 0.01 -0.03 -0.04 2.63 2.74 2fmrA5 MET 15 HG3 0.10 -0.00 -0.07 -0.04 2.56 2.55 2fmrA5 MET 15 HE3 0.02 -0.01 0.01 -0.04 2.10 2.08 2fmrA5 GLY 16 H 0.07 0.01 -0.16 -0.55 8.43 7.80 2fmrA5 GLY 16 HA2 0.06 -0.02 0.17 -0.51 4.01 3.71 2fmrA5 GLY 16 HA3 0.12 0.20 0.75 -0.51 4.01 4.58 2fmrA5 LEU 17 H 0.03 0.09 0.08 -0.55 8.37 8.03 2fmrA5 LEU 17 HA 0.02 0.20 0.71 -0.75 4.35 4.53 2fmrA5 LEU 17 HB2 0.01 -0.06 0.18 -0.04 1.64 1.73 2fmrA5 LEU 17 HB3 0.01 0.06 -0.02 -0.04 1.64 1.64 2fmrA5 LEU 17 HG 0.03 -0.18 -0.03 -0.04 1.64 1.42 2fmrA5 LEU 17 HD13 0.02 0.04 0.06 -0.04 0.93 1.01 2fmrA5 LEU 17 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2fmrA5 ALA 18 H 0.01 0.12 0.05 -0.55 8.40 8.03 2fmrA5 ALA 18 HA -0.01 0.07 0.28 -0.75 4.34 3.93 2fmrA5 ALA 18 HB3 -0.01 -0.02 -0.17 -0.04 1.41 1.17 2fmrA5 ILE 19 H -0.01 0.69 0.32 -0.55 8.25 8.70 2fmrA5 ILE 19 HA -0.02 -0.01 0.33 -0.75 4.18 3.73 2fmrA5 ILE 19 HB -0.01 0.15 -0.01 -0.04 1.89 1.98 2fmrA5 ILE 19 HG12 -0.00 -0.18 -0.67 -0.04 1.49 0.61 2fmrA5 ILE 19 HG13 -0.00 -0.00 -0.15 -0.04 1.21 1.02 2fmrA5 ILE 19 HG23 -0.01 -0.01 0.04 -0.04 0.93 0.91 2fmrA5 ILE 19 HD13 -0.00 0.01 0.03 -0.04 0.88 0.88 2fmrA5 GLY 20 H -0.05 -0.00 -0.10 -0.55 8.43 7.73 2fmrA5 GLY 20 HA2 -0.12 -0.06 0.29 -0.51 4.01 3.61 2fmrA5 GLY 20 HA3 -0.07 0.19 0.69 -0.51 4.01 4.31 2fmrA5 THR 21 H -0.16 0.10 -0.03 -0.55 8.28 7.65 2fmrA5 THR 21 HA -0.13 0.14 0.54 -0.75 4.39 4.18 2fmrA5 THR 21 HB -0.04 -0.13 -0.06 -0.04 4.32 4.04 2fmrA5 THR 21 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.04 2fmrA5 HIS 22 H -0.12 0.23 0.00 -0.55 8.41 7.98 2fmrA5 HIS 22 HA -0.01 0.07 0.61 -0.75 4.63 4.55 2fmrA5 HIS 22 HB2 -0.01 0.03 0.20 -0.04 3.26 3.45 2fmrA5 HIS 22 HB3 -0.01 0.04 0.13 -0.04 3.20 3.32 2fmrA5 HIS 22 HD2 -0.00 0.01 -0.04 -0.04 6.97 6.89 2fmrA5 HIS 22 HE1 -0.00 0.03 -0.03 -0.04 7.75 7.70 2fmrA5 GLY 23 H 0.02 0.35 -0.08 -0.55 8.43 8.17 2fmrA5 GLY 23 HA2 -0.00 0.02 0.30 -0.51 4.01 3.82 2fmrA5 GLY 23 HA3 0.01 0.16 0.60 -0.51 4.01 4.27 2fmrA5 ALA 24 H -0.01 0.11 0.16 -0.55 8.40 8.12 2fmrA5 ALA 24 HA -0.01 0.26 0.89 -0.75 4.34 4.73 2fmrA5 ALA 24 HB3 0.00 -0.01 0.06 -0.04 1.41 1.43 2fmrA5 ASN 25 H 0.00 0.20 0.15 -0.55 8.53 8.34 2fmrA5 ASN 25 HA -0.04 0.13 0.55 -0.75 4.76 4.65 2fmrA5 ASN 25 HB2 0.10 0.04 -0.42 -0.04 2.88 2.56 2fmrA5 ASN 25 HB3 0.04 0.05 0.06 -0.04 2.79 2.89 2fmrA5 ASN 25 HD21 0.01 0.01 0.09 -0.04 7.03 7.10 2fmrA5 ASN 25 HD22 -0.00 -0.02 0.08 -0.04 7.74 7.76 2fmrA5 ILE 26 H 0.02 0.06 -0.00 -0.55 8.25 7.78 2fmrA5 ILE 26 HA 0.06 0.16 0.31 -0.75 4.18 3.96 2fmrA5 ILE 26 HB 0.05 -0.15 0.09 -0.04 1.89 1.84 2fmrA5 ILE 26 HG12 0.12 0.13 0.03 -0.04 1.49 1.74 2fmrA5 ILE 26 HG13 0.02 -0.00 0.08 -0.04 1.21 1.27 2fmrA5 ILE 26 HG23 0.12 0.03 -0.10 -0.04 0.93 0.94 2fmrA5 ILE 26 HD13 0.06 -0.01 0.01 -0.04 0.88 0.90 2fmrA5 GLN 27 H 0.03 0.06 -0.19 -0.55 8.47 7.82 2fmrA5 GLN 27 HA 0.04 0.11 0.38 -0.75 4.36 4.14 2fmrA5 GLN 27 HB2 0.02 0.00 0.06 -0.04 2.15 2.20 2fmrA5 GLN 27 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 2fmrA5 GLN 27 HG2 0.01 0.02 -0.16 -0.04 2.40 2.23 2fmrA5 GLN 27 HG3 0.02 0.03 0.01 -0.04 2.39 2.41 2fmrA5 GLN 27 HE21 0.00 0.02 -0.09 -0.04 6.97 6.86 2fmrA5 GLN 27 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 2fmrA5 GLN 28 H -0.01 0.15 -0.37 -0.55 8.47 7.69 2fmrA5 GLN 28 HA -0.05 0.01 0.35 -0.75 4.36 3.91 2fmrA5 GLN 28 HB2 -0.13 0.07 0.19 -0.04 2.15 2.23 2fmrA5 GLN 28 HB3 -0.38 -0.01 0.00 -0.04 2.02 1.60 2fmrA5 GLN 28 HG2 -0.08 -0.01 0.13 -0.04 2.40 2.41 2fmrA5 GLN 28 HG3 -0.19 -0.00 0.01 -0.04 2.39 2.17 2fmrA5 GLN 28 HE21 -0.29 0.03 -0.02 -0.04 6.97 6.65 2fmrA5 GLN 28 HE22 -0.13 -0.01 -0.01 -0.04 7.69 7.49 2fmrA5 ALA 29 H 0.08 0.64 -0.35 -0.55 8.40 8.22 2fmrA5 ALA 29 HA 0.29 0.00 0.45 -0.75 4.34 4.33 2fmrA5 ALA 29 HB3 0.15 0.03 0.10 -0.04 1.41 1.66 2fmrA5 ARG 30 H 0.08 0.29 -0.36 -0.55 8.46 7.92 2fmrA5 ARG 30 HA 0.08 0.02 0.47 -0.75 4.34 4.16 2fmrA5 ARG 30 HB2 0.06 -0.02 0.08 -0.04 1.90 1.99 2fmrA5 ARG 30 HB3 0.05 0.08 0.12 -0.04 1.80 2.00 2fmrA5 ARG 30 HG2 0.04 -0.02 -0.09 -0.04 1.67 1.56 2fmrA5 ARG 30 HG3 0.05 0.03 0.02 -0.04 1.67 1.72 2fmrA5 ARG 30 HD2 0.04 -0.06 -0.04 -0.04 3.22 3.11 2fmrA5 ARG 30 HD3 0.06 -0.00 -0.04 -0.04 3.22 3.19 2fmrA5 LYS 31 H 0.05 0.46 -0.10 -0.55 8.42 8.27 2fmrA5 LYS 31 HA 0.03 -0.00 0.35 -0.75 4.32 3.94 2fmrA5 LYS 31 HB2 0.01 0.01 0.09 -0.04 1.87 1.94 2fmrA5 LYS 31 HB3 0.02 0.02 -0.05 -0.04 1.79 1.74 2fmrA5 LYS 31 HG2 0.02 0.00 0.05 -0.04 1.46 1.49 2fmrA5 LYS 31 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 2fmrA5 LYS 31 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 2fmrA5 LYS 31 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 2fmrA5 LYS 31 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2fmrA5 LYS 31 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.88 2fmrA5 VAL 32 H 0.09 0.18 -0.56 -0.55 8.24 7.40 2fmrA5 VAL 32 HA 0.08 -0.00 0.32 -0.75 4.13 3.77 2fmrA5 VAL 32 HB 0.09 0.08 -0.02 -0.04 2.12 2.23 2fmrA5 VAL 32 HG13 0.07 -0.00 -0.05 -0.04 0.97 0.95 2fmrA5 VAL 32 HG23 0.22 -0.02 -0.00 -0.04 0.95 1.11 2fmrA5 PRO 33 HA 0.03 0.14 0.57 -0.51 4.44 4.67 2fmrA5 PRO 33 HB2 0.02 -0.02 0.02 -0.04 2.28 2.25 2fmrA5 PRO 33 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 2fmrA5 PRO 33 HG2 0.02 -0.04 0.14 -0.04 2.03 2.11 2fmrA5 PRO 33 HG3 0.02 0.04 0.10 -0.04 2.03 2.16 2fmrA5 PRO 33 HD2 0.05 0.02 0.21 -0.04 3.68 3.91 2fmrA5 PRO 33 HD3 0.05 0.18 0.21 -0.04 3.65 4.04 2fmrA5 GLY 34 H 0.02 0.31 0.17 -0.55 8.43 8.39 2fmrA5 GLY 34 HA2 0.01 0.03 0.33 -0.51 4.01 3.86 2fmrA5 GLY 34 HA3 0.01 0.06 0.84 -0.51 4.01 4.41 2fmrA5 VAL 35 H 0.04 0.31 -0.21 -0.55 8.24 7.83 2fmrA5 VAL 35 HA 0.07 -0.16 0.46 -0.75 4.13 3.74 2fmrA5 VAL 35 HB 0.06 0.20 0.05 -0.04 2.12 2.40 2fmrA5 VAL 35 HG13 0.10 -0.03 -0.07 -0.04 0.97 0.93 2fmrA5 VAL 35 HG23 0.07 0.06 -0.10 -0.04 0.95 0.94 2fmrA5 THR 36 H 0.10 0.47 0.69 -0.55 8.28 8.99 2fmrA5 THR 36 HA 0.06 0.13 0.77 -0.75 4.39 4.60 2fmrA5 THR 36 HB 0.16 0.00 -0.15 -0.04 4.32 4.30 2fmrA5 THR 36 HG23 0.08 -0.00 -0.12 -0.04 1.22 1.13 2fmrA5 ALA 37 H 0.16 0.67 0.46 -0.55 8.40 9.14 2fmrA5 ALA 37 HA 0.06 0.09 0.37 -0.75 4.34 4.11 2fmrA5 ALA 37 HB3 0.06 0.06 -0.03 -0.04 1.41 1.46 2fmrA5 ILE 38 H -0.03 0.24 0.19 -0.55 8.25 8.10 2fmrA5 ILE 38 HA 0.01 0.11 1.05 -0.75 4.18 4.59 2fmrA5 ILE 38 HB 0.08 0.03 -0.06 -0.04 1.89 1.89 2fmrA5 ILE 38 HG12 0.12 -0.05 -0.11 -0.04 1.49 1.41 2fmrA5 ILE 38 HG13 0.08 0.11 0.01 -0.04 1.21 1.37 2fmrA5 ILE 38 HG23 0.02 -0.00 0.06 -0.04 0.93 0.97 2fmrA5 ILE 38 HD13 0.25 0.00 -0.02 -0.04 0.88 1.07 2fmrA5 ASP 39 H -0.11 0.53 0.29 -0.55 8.40 8.56 2fmrA5 ASP 39 HA -0.19 0.13 0.86 -0.75 4.63 4.67 2fmrA5 ASP 39 HB2 -0.62 -0.04 -0.10 -0.04 2.71 1.91 2fmrA5 ASP 39 HB3 -0.28 0.03 -0.06 -0.04 2.70 2.35 2fmrA5 LEU 40 H -0.19 0.19 0.21 -0.55 8.37 8.03 2fmrA5 LEU 40 HA -0.39 0.16 1.07 -0.75 4.35 4.44 2fmrA5 LEU 40 HB2 -0.43 0.02 -0.02 -0.04 1.64 1.18 2fmrA5 LEU 40 HB3 -0.23 -0.02 0.04 -0.04 1.64 1.38 2fmrA5 LEU 40 HG -0.31 0.01 0.07 -0.04 1.64 1.38 2fmrA5 LEU 40 HD13 -1.29 0.06 0.17 -0.04 0.93 -0.17 2fmrA5 LEU 40 HD23 -0.20 -0.00 -0.04 -0.04 0.89 0.61 2fmrA5 ASP 41 H -0.21 0.54 0.34 -0.55 8.40 8.53 2fmrA5 ASP 41 HA -0.12 0.19 0.97 -0.75 4.63 4.92 2fmrA5 ASP 41 HB2 -0.01 0.09 -0.03 -0.04 2.71 2.73 2fmrA5 ASP 41 HB3 -0.02 -0.23 0.04 -0.04 2.70 2.45 2fmrA5 GLU 42 H -0.07 0.25 0.08 -0.55 8.60 8.30 2fmrA5 GLU 42 HA -0.05 0.18 0.89 -0.75 4.29 4.56 2fmrA5 GLU 42 HB2 -0.05 0.03 0.17 -0.04 2.09 2.20 2fmrA5 GLU 42 HB3 -0.04 0.04 0.17 -0.04 1.99 2.12 2fmrA5 GLU 42 HG2 -0.06 0.05 -0.08 -0.04 2.34 2.21 2fmrA5 GLU 42 HG3 -0.09 -0.13 -0.45 -0.04 2.34 1.63 2fmrA5 ASP 43 H -0.03 -0.05 -0.23 -0.55 8.40 7.54 2fmrA5 ASP 43 HA -0.02 0.28 0.93 -0.75 4.63 5.07 2fmrA5 ASP 43 HB2 -0.03 -0.09 0.03 -0.04 2.71 2.58 2fmrA5 ASP 43 HB3 -0.01 0.07 -0.06 -0.04 2.70 2.66 2fmrA5 THR 44 H -0.01 -0.03 0.00 -0.55 8.28 7.70 2fmrA5 THR 44 HA 0.00 0.26 0.77 -0.75 4.39 4.67 2fmrA5 THR 44 HB 0.00 0.05 -0.12 -0.04 4.32 4.21 2fmrA5 THR 44 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 2fmrA5 CYS 45 H -0.01 0.00 -0.14 -0.55 8.50 7.80 2fmrA5 CYS 45 HA -0.01 0.10 0.42 -0.75 4.58 4.33 2fmrA5 CYS 45 HB2 0.01 0.05 -0.33 -0.04 2.97 2.65 2fmrA5 CYS 45 HB3 0.02 0.04 0.22 -0.04 2.97 3.20 2fmrA5 THR 46 H -0.03 0.24 0.19 -0.55 8.28 8.12 2fmrA5 THR 46 HA -0.06 0.25 0.92 -0.75 4.39 4.75 2fmrA5 THR 46 HB 0.23 -0.10 -0.10 -0.04 4.32 4.30 2fmrA5 THR 46 HG23 -0.33 0.03 -0.18 -0.04 1.22 0.70 2fmrA5 PHE 47 H -0.33 0.87 0.40 -0.55 8.34 8.73 2fmrA5 PHE 47 HA -0.17 0.10 1.10 -0.75 4.62 4.90 2fmrA5 PHE 47 HB2 -0.68 0.01 0.06 -0.04 3.15 2.50 2fmrA5 PHE 47 HB3 -1.43 -0.02 0.04 -0.04 3.06 1.61 2fmrA5 PHE 47 HD2 -0.09 -0.02 -0.06 -0.04 7.28 7.08 2fmrA5 PHE 47 HE2 0.01 0.11 0.04 -0.04 7.38 7.50 2fmrA5 PHE 47 HZ 0.02 -0.03 0.03 -0.04 7.32 7.30 2fmrA5 HIS 48 H 0.04 0.41 0.34 -0.55 8.41 8.66 2fmrA5 HIS 48 HA 0.06 0.39 1.17 -0.75 4.63 5.50 2fmrA5 HIS 48 HB2 0.00 0.03 -0.03 -0.04 3.26 3.22 2fmrA5 HIS 48 HB3 0.18 -0.00 -0.05 -0.04 3.20 3.29 2fmrA5 HIS 48 HD2 -0.14 0.02 -0.44 -0.04 6.97 6.36 2fmrA5 HIS 48 HE1 -0.03 0.02 -0.12 -0.04 7.75 7.58 2fmrA5 ILE 49 H 0.31 0.24 0.33 -0.55 8.25 8.59 2fmrA5 ILE 49 HA 0.23 0.16 1.07 -0.75 4.18 4.89 2fmrA5 ILE 49 HB 0.24 -0.10 0.08 -0.04 1.89 2.07 2fmrA5 ILE 49 HG12 0.38 0.19 -0.05 -0.04 1.49 1.97 2fmrA5 ILE 49 HG13 0.29 -0.01 -0.08 -0.04 1.21 1.37 2fmrA5 ILE 49 HG23 0.18 0.01 -0.04 -0.04 0.93 1.04 2fmrA5 ILE 49 HD13 0.30 0.04 -0.31 -0.04 0.88 0.87 2fmrA5 TYR 50 H 0.28 0.66 0.33 -0.55 8.29 9.00 2fmrA5 TYR 50 HA 0.11 0.25 1.05 -0.75 4.56 5.22 2fmrA5 TYR 50 HB2 0.09 0.05 0.08 -0.04 3.06 3.25 2fmrA5 TYR 50 HB3 0.08 -0.01 0.03 -0.04 2.98 3.04 2fmrA5 TYR 50 HD2 0.20 0.01 -0.54 -0.04 7.15 6.77 2fmrA5 TYR 50 HE2 0.05 -0.01 -0.14 -0.04 6.85 6.71 2fmrA5 GLY 51 H 0.01 0.67 0.25 -0.55 8.43 8.81 2fmrA5 GLY 51 HA2 0.07 0.08 0.98 -0.51 4.01 4.62 2fmrA5 GLY 51 HA3 0.07 -0.03 0.27 -0.51 4.01 3.82 2fmrA5 GLU 52 H 0.01 0.40 0.16 -0.55 8.60 8.62 2fmrA5 GLU 52 HA -0.03 0.08 0.87 -0.75 4.29 4.45 2fmrA5 GLU 52 HB2 -0.05 0.02 0.27 -0.04 2.09 2.29 2fmrA5 GLU 52 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.01 2fmrA5 GLU 52 HG2 0.00 0.06 -0.04 -0.04 2.34 2.31 2fmrA5 GLU 52 HG3 -0.01 0.15 0.10 -0.04 2.34 2.54 2fmrA5 ASP 53 H -0.03 0.12 -0.09 -0.55 8.40 7.85 2fmrA5 ASP 53 HA -0.22 0.18 0.68 -0.75 4.63 4.51 2fmrA5 ASP 53 HB2 -0.04 0.09 -0.10 -0.04 2.71 2.61 2fmrA5 ASP 53 HB3 -0.04 -0.35 0.12 -0.04 2.70 2.38 2fmrA5 GLN 54 H -0.28 0.28 0.10 -0.55 8.47 8.03 2fmrA5 GLN 54 HA 0.12 0.10 0.31 -0.75 4.36 4.13 2fmrA5 GLN 54 HB2 -0.10 0.04 0.12 -0.04 2.15 2.16 2fmrA5 GLN 54 HB3 -0.03 0.03 0.01 -0.04 2.02 1.99 2fmrA5 GLN 54 HG2 0.07 0.02 -0.02 -0.04 2.40 2.43 2fmrA5 GLN 54 HG3 0.23 0.02 0.05 -0.04 2.39 2.64 2fmrA5 GLN 54 HE21 0.06 0.01 -0.01 -0.04 6.97 6.99 2fmrA5 GLN 54 HE22 0.08 0.02 -0.00 -0.04 7.69 7.74 2fmrA5 ASP 55 H -0.05 0.01 -0.40 -0.55 8.40 7.41 2fmrA5 ASP 55 HA -0.02 0.15 0.45 -0.75 4.63 4.46 2fmrA5 ASP 55 HB2 -0.03 -0.04 0.09 -0.04 2.71 2.69 2fmrA5 ASP 55 HB3 -0.02 0.09 0.01 -0.04 2.70 2.74 2fmrA5 ALA 56 H -0.02 0.05 -0.07 -0.55 8.40 7.82 2fmrA5 ALA 56 HA 0.00 0.13 0.43 -0.75 4.34 4.15 2fmrA5 ALA 56 HB3 0.02 0.04 -0.00 -0.04 1.41 1.42 2fmrA5 VAL 57 H 0.03 0.68 -0.05 -0.55 8.24 8.35 2fmrA5 VAL 57 HA 0.08 0.02 0.22 -0.75 4.13 3.69 2fmrA5 VAL 57 HB 0.12 0.06 -0.11 -0.04 2.12 2.15 2fmrA5 VAL 57 HG13 0.14 0.01 -0.27 -0.04 0.97 0.81 2fmrA5 VAL 57 HG23 0.11 -0.06 -0.23 -0.04 0.95 0.72 2fmrA5 LYS 58 H 0.01 0.21 -0.85 -0.55 8.42 7.23 2fmrA5 LYS 58 HA -0.03 0.05 0.51 -0.75 4.32 4.09 2fmrA5 LYS 58 HB2 -0.03 0.20 0.20 -0.04 1.87 2.20 2fmrA5 LYS 58 HB3 -0.06 -0.05 -0.01 -0.04 1.79 1.63 2fmrA5 LYS 58 HG2 0.02 -0.05 0.00 -0.04 1.46 1.39 2fmrA5 LYS 58 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 2fmrA5 LYS 58 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.61 2fmrA5 LYS 58 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2fmrA5 LYS 58 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2fmrA5 LYS 58 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2fmrA5 LYS 59 H -0.05 0.40 -0.01 -0.55 8.42 8.21 2fmrA5 LYS 59 HA -0.28 0.02 0.44 -0.75 4.32 3.75 2fmrA5 LYS 59 HB2 -0.03 0.05 0.26 -0.04 1.87 2.11 2fmrA5 LYS 59 HB3 -0.06 -0.01 0.00 -0.04 1.79 1.69 2fmrA5 LYS 59 HG2 -0.12 -0.03 0.05 -0.04 1.46 1.31 2fmrA5 LYS 59 HG3 -0.05 0.10 0.05 -0.04 1.46 1.52 2fmrA5 LYS 59 HD2 0.02 -0.00 0.01 -0.04 1.69 1.67 2fmrA5 LYS 59 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 2fmrA5 LYS 59 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2fmrA5 LYS 59 HE3 0.06 0.01 0.01 -0.04 2.99 3.03 2fmrA5 ALA 60 H -0.01 0.76 -0.08 -0.55 8.40 8.51 2fmrA5 ALA 60 HA 0.12 0.05 0.46 -0.75 4.34 4.22 2fmrA5 ALA 60 HB3 0.09 0.05 0.01 -0.04 1.41 1.51 2fmrA5 ARG 61 H -0.02 0.39 -0.29 -0.55 8.46 8.00 2fmrA5 ARG 61 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 2fmrA5 ARG 61 HB2 0.02 0.08 0.12 -0.04 1.90 2.08 2fmrA5 ARG 61 HB3 -0.11 0.09 0.08 -0.04 1.80 1.82 2fmrA5 ARG 61 HG2 -0.50 -0.11 0.01 -0.04 1.67 1.03 2fmrA5 ARG 61 HG3 -0.27 -0.01 -0.03 -0.04 1.67 1.32 2fmrA5 ARG 61 HD2 -0.12 0.01 -0.05 -0.04 3.22 3.02 2fmrA5 ARG 61 HD3 -0.25 0.03 -0.11 -0.04 3.22 2.85 2fmrA5 SER 62 H -0.20 0.43 -0.46 -0.55 8.46 7.69 2fmrA5 SER 62 HA -0.20 -0.04 0.31 -0.75 4.49 3.82 2fmrA5 SER 62 HB2 -0.41 0.14 0.26 -0.04 3.95 3.91 2fmrA5 SER 62 HB3 -0.63 -0.03 -0.03 -0.04 3.93 3.20 2fmrA5 PHE 63 H -0.38 0.39 -0.21 -0.55 8.34 7.59 2fmrA5 PHE 63 HA -0.03 0.02 0.39 -0.75 4.62 4.24 2fmrA5 PHE 63 HB2 -0.01 0.11 0.06 -0.04 3.15 3.27 2fmrA5 PHE 63 HB3 -0.01 -0.13 0.02 -0.04 3.06 2.90 2fmrA5 PHE 63 HD2 -0.01 0.01 -0.10 -0.04 7.28 7.14 2fmrA5 PHE 63 HE2 -0.00 -0.03 -0.07 -0.04 7.38 7.24 2fmrA5 PHE 63 HZ -0.00 -0.04 -0.03 -0.04 7.32 7.20 2fmrA5 LEU 64 H 0.04 0.32 -0.33 -0.55 8.37 7.85 2fmrA5 LEU 64 HA -0.01 -0.13 0.29 -0.75 4.35 3.74 2fmrA5 LEU 64 HB2 -0.01 -0.04 0.20 -0.04 1.64 1.74 2fmrA5 LEU 64 HB3 0.00 0.01 -0.04 -0.04 1.64 1.58 2fmrA5 LEU 64 HG 0.08 0.07 -0.04 -0.04 1.64 1.71 2fmrA5 LEU 64 HD13 0.17 -0.04 -0.21 -0.04 0.93 0.80 2fmrA5 LEU 64 HD23 -0.07 -0.04 -0.09 -0.04 0.89 0.65 2fmrA5 GLU 65 H -0.23 0.32 0.01 -0.55 8.60 8.15 2fmrA5 GLU 65 HA -0.36 -0.00 0.15 -0.75 4.29 3.32 2fmrA5 GLU 65 HB2 -0.07 0.27 -0.52 -0.04 2.09 1.74 2fmrA5 GLU 65 HB3 -0.08 -0.11 0.09 -0.04 1.99 1.84 2fmrA5 GLU 65 HG2 -0.17 -0.11 -0.00 -0.04 2.34 2.01 2fmrA5 GLU 65 HG3 -0.11 0.43 -0.08 -0.04 2.34 2.54