============================================================================= 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 1.222 -11.650 -0.338 -99.200 -91.000 HIS 5 0.900 -4.589 -8.894 -5.955 -99.200 -91.000 PHE 8 1.000 -5.915 1.769 -1.562 -99.200 -91.000 HIS 22 0.900 4.829 21.534 -10.188 -99.200 -91.000 PHE 47 1.000 -5.437 4.400 -7.282 -99.200 -91.000 HIS 48 0.900 -8.018 -3.669 -8.587 -99.200 -91.000 TYR 50 0.840 -2.376 -5.366 -10.447 -99.200 -91.000 PHE 63 1.000 4.782 6.361 -0.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fmrA6 ALA 1 HA -0.15 -0.12 0.15 -0.75 4.34 3.46 2fmrA6 ALA 1 HB3 -0.07 0.00 0.05 -0.04 1.41 1.35 2fmrA6 SER 2 H -0.01 0.01 -0.01 -0.55 8.46 7.90 2fmrA6 SER 2 HA 0.04 0.07 0.26 -0.75 4.49 4.11 2fmrA6 SER 2 HB2 0.23 0.02 -0.14 -0.04 3.95 4.03 2fmrA6 SER 2 HB3 0.14 -0.05 -0.16 -0.04 3.93 3.82 2fmrA6 ARG 3 H 0.07 0.06 0.13 -0.55 8.46 8.17 2fmrA6 ARG 3 HA -0.06 0.22 0.72 -0.75 4.34 4.47 2fmrA6 ARG 3 HB2 -0.03 -0.00 0.12 -0.04 1.90 1.95 2fmrA6 ARG 3 HB3 -0.07 0.02 0.09 -0.04 1.80 1.81 2fmrA6 ARG 3 HG2 -0.28 0.01 0.14 -0.04 1.67 1.49 2fmrA6 ARG 3 HG3 -0.10 0.02 0.07 -0.04 1.67 1.62 2fmrA6 ARG 3 HD2 -0.06 -0.00 0.04 -0.04 3.22 3.16 2fmrA6 ARG 3 HD3 -0.30 -0.02 -0.01 -0.04 3.22 2.86 2fmrA6 PHE 4 H 0.20 0.13 0.06 -0.55 8.34 8.17 2fmrA6 PHE 4 HA 0.12 0.20 0.94 -0.75 4.62 5.12 2fmrA6 PHE 4 HB2 0.06 0.01 -0.04 -0.04 3.15 3.14 2fmrA6 PHE 4 HB3 0.05 -0.05 -0.09 -0.04 3.06 2.93 2fmrA6 PHE 4 HD2 0.03 0.07 0.02 -0.04 7.28 7.36 2fmrA6 PHE 4 HE2 0.02 0.01 0.02 -0.04 7.38 7.39 2fmrA6 PHE 4 HZ 0.01 0.00 0.02 -0.04 7.32 7.31 2fmrA6 HIS 5 H 0.36 0.26 0.08 -0.55 8.41 8.57 2fmrA6 HIS 5 HA 0.07 0.19 0.91 -0.75 4.63 5.04 2fmrA6 HIS 5 HB2 -0.14 0.24 0.22 -0.04 3.26 3.54 2fmrA6 HIS 5 HB3 0.18 -0.13 -0.14 -0.04 3.20 3.07 2fmrA6 HIS 5 HD2 0.05 -0.01 -0.18 -0.04 6.97 6.79 2fmrA6 HIS 5 HE1 0.06 0.02 -0.07 -0.04 7.75 7.72 2fmrA6 GLU 6 H -0.02 0.39 0.31 -0.55 8.60 8.74 2fmrA6 GLU 6 HA -0.20 0.14 0.79 -0.75 4.29 4.26 2fmrA6 GLU 6 HB2 -0.04 -0.01 -0.27 -0.04 2.09 1.73 2fmrA6 GLU 6 HB3 0.03 -0.00 -0.04 -0.04 1.99 1.93 2fmrA6 GLU 6 HG2 -0.10 0.01 -0.09 -0.04 2.34 2.11 2fmrA6 GLU 6 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.26 2fmrA6 GLN 7 H -0.09 0.20 0.15 -0.55 8.47 8.18 2fmrA6 GLN 7 HA -0.25 0.53 1.18 -0.75 4.36 5.07 2fmrA6 GLN 7 HB2 -0.26 -0.00 -0.05 -0.04 2.15 1.79 2fmrA6 GLN 7 HB3 -0.71 -0.02 -0.08 -0.04 2.02 1.17 2fmrA6 GLN 7 HG2 -0.14 -0.04 0.03 -0.04 2.40 2.21 2fmrA6 GLN 7 HG3 -0.06 0.02 0.21 -0.04 2.39 2.51 2fmrA6 GLN 7 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.94 2fmrA6 GLN 7 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 2fmrA6 PHE 8 H -0.10 0.56 0.36 -0.55 8.34 8.61 2fmrA6 PHE 8 HA -0.02 0.09 0.77 -0.75 4.62 4.71 2fmrA6 PHE 8 HB2 -0.02 -0.00 0.13 -0.04 3.15 3.22 2fmrA6 PHE 8 HB3 -0.05 -0.02 -0.19 -0.04 3.06 2.77 2fmrA6 PHE 8 HD2 -0.04 -0.00 -0.10 -0.04 7.28 7.10 2fmrA6 PHE 8 HE2 -0.08 0.07 -0.00 -0.04 7.38 7.33 2fmrA6 PHE 8 HZ -0.21 -0.01 0.04 -0.04 7.32 7.10 2fmrA6 ILE 9 H 0.11 0.09 0.19 -0.55 8.25 8.09 2fmrA6 ILE 9 HA -0.05 0.07 0.59 -0.75 4.18 4.04 2fmrA6 ILE 9 HB 0.03 -0.08 0.14 -0.04 1.89 1.94 2fmrA6 ILE 9 HG12 0.07 0.01 0.11 -0.04 1.49 1.63 2fmrA6 ILE 9 HG13 0.09 0.00 -0.15 -0.04 1.21 1.11 2fmrA6 ILE 9 HG23 0.02 0.04 0.11 -0.04 0.93 1.05 2fmrA6 ILE 9 HD13 0.04 -0.01 0.00 -0.04 0.88 0.87 2fmrA6 VAL 10 H 0.03 0.17 0.01 -0.55 8.24 7.90 2fmrA6 VAL 10 HA 0.08 0.15 0.57 -0.75 4.13 4.18 2fmrA6 VAL 10 HB 0.05 0.04 0.03 -0.04 2.12 2.20 2fmrA6 VAL 10 HG13 -0.06 -0.00 0.02 -0.04 0.97 0.89 2fmrA6 VAL 10 HG23 0.18 0.01 0.01 -0.04 0.95 1.10 2fmrA6 ARG 11 H 0.05 0.12 -0.01 -0.55 8.46 8.07 2fmrA6 ARG 11 HA 0.03 0.06 0.31 -0.75 4.34 3.98 2fmrA6 ARG 11 HB2 0.04 0.15 -0.40 -0.04 1.90 1.64 2fmrA6 ARG 11 HB3 0.03 -0.36 0.17 -0.04 1.80 1.60 2fmrA6 ARG 11 HG2 0.02 -0.03 0.07 -0.04 1.67 1.69 2fmrA6 ARG 11 HG3 0.02 0.04 0.10 -0.04 1.67 1.80 2fmrA6 ARG 11 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 2fmrA6 ARG 11 HD3 0.04 0.05 -0.03 -0.04 3.22 3.23 2fmrA6 GLU 12 H 0.02 0.02 0.20 -0.55 8.60 8.30 2fmrA6 GLU 12 HA 0.02 0.27 0.86 -0.75 4.29 4.69 2fmrA6 GLU 12 HB2 0.02 -0.01 0.04 -0.04 2.09 2.09 2fmrA6 GLU 12 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 2fmrA6 GLU 12 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2fmrA6 GLU 12 HG3 0.01 0.05 0.10 -0.04 2.34 2.46 2fmrA6 ASP 13 H 0.02 -0.06 0.16 -0.55 8.40 7.97 2fmrA6 ASP 13 HA 0.02 0.18 0.59 -0.75 4.63 4.66 2fmrA6 ASP 13 HB2 0.02 -0.01 0.15 -0.04 2.71 2.82 2fmrA6 ASP 13 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 2fmrA6 LEU 14 H 0.03 0.04 -0.08 -0.55 8.37 7.82 2fmrA6 LEU 14 HA 0.04 0.13 0.61 -0.75 4.35 4.37 2fmrA6 LEU 14 HB2 0.03 0.09 -0.03 -0.04 1.64 1.69 2fmrA6 LEU 14 HB3 0.04 -0.00 0.08 -0.04 1.64 1.72 2fmrA6 LEU 14 HG 0.03 -0.04 -0.22 -0.04 1.64 1.37 2fmrA6 LEU 14 HD13 0.02 0.00 -0.03 -0.04 0.93 0.89 2fmrA6 LEU 14 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 2fmrA6 MET 15 H 0.04 0.04 -1.06 -0.55 8.47 6.94 2fmrA6 MET 15 HA 0.08 0.27 0.43 -0.75 4.52 4.54 2fmrA6 MET 15 HB2 0.03 0.23 0.05 -0.04 2.15 2.42 2fmrA6 MET 15 HB3 0.03 -0.07 -0.00 -0.04 2.03 1.94 2fmrA6 MET 15 HG2 0.01 -0.05 -0.05 -0.04 2.63 2.50 2fmrA6 MET 15 HG3 0.02 -0.02 -0.34 -0.04 2.56 2.18 2fmrA6 MET 15 HE3 0.02 -0.02 -0.07 -0.04 2.10 1.99 2fmrA6 GLY 16 H 0.04 0.10 -0.18 -0.55 8.43 7.85 2fmrA6 GLY 16 HA2 0.08 0.01 0.19 -0.51 4.01 3.79 2fmrA6 GLY 16 HA3 0.04 0.10 0.43 -0.51 4.01 4.07 2fmrA6 LEU 17 H 0.04 0.19 -0.04 -0.55 8.37 8.01 2fmrA6 LEU 17 HA 0.02 0.19 0.88 -0.75 4.35 4.68 2fmrA6 LEU 17 HB2 0.02 -0.01 0.06 -0.04 1.64 1.67 2fmrA6 LEU 17 HB3 0.02 0.01 0.24 -0.04 1.64 1.86 2fmrA6 LEU 17 HG 0.01 -0.01 0.04 -0.04 1.64 1.64 2fmrA6 LEU 17 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.74 2fmrA6 LEU 17 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 2fmrA6 ALA 18 H 0.02 0.30 -0.06 -0.55 8.40 8.12 2fmrA6 ALA 18 HA 0.02 0.12 0.52 -0.75 4.34 4.25 2fmrA6 ALA 18 HB3 0.03 0.01 -0.12 -0.04 1.41 1.29 2fmrA6 ILE 19 H 0.01 0.24 -0.01 -0.55 8.25 7.94 2fmrA6 ILE 19 HA 0.01 0.15 0.90 -0.75 4.18 4.49 2fmrA6 ILE 19 HB 0.00 0.05 0.23 -0.04 1.89 2.14 2fmrA6 ILE 19 HG12 0.01 -0.07 -0.10 -0.04 1.49 1.28 2fmrA6 ILE 19 HG13 0.00 0.04 -0.02 -0.04 1.21 1.19 2fmrA6 ILE 19 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.89 2fmrA6 ILE 19 HD13 0.00 0.03 -0.24 -0.04 0.88 0.64 2fmrA6 GLY 20 H 0.01 0.16 -0.14 -0.55 8.43 7.92 2fmrA6 GLY 20 HA2 0.00 -0.10 0.32 -0.51 4.01 3.72 2fmrA6 GLY 20 HA3 -0.01 0.14 0.31 -0.51 4.01 3.94 2fmrA6 THR 21 H 0.02 -0.05 0.03 -0.55 8.28 7.73 2fmrA6 THR 21 HA 0.02 0.32 0.88 -0.75 4.39 4.86 2fmrA6 THR 21 HB 0.06 -0.21 0.09 -0.04 4.32 4.22 2fmrA6 THR 21 HG23 0.07 0.02 -0.03 -0.04 1.22 1.25 2fmrA6 HIS 22 H 0.06 -0.09 -0.02 -0.55 8.41 7.82 2fmrA6 HIS 22 HA 0.00 0.15 0.37 -0.75 4.63 4.40 2fmrA6 HIS 22 HB2 0.01 -0.01 -0.44 -0.04 3.26 2.78 2fmrA6 HIS 22 HB3 0.00 -0.05 0.08 -0.04 3.20 3.18 2fmrA6 HIS 22 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.89 2fmrA6 HIS 22 HE1 0.00 -0.01 0.04 -0.04 7.75 7.73 2fmrA6 GLY 23 H 0.13 0.06 0.13 -0.55 8.43 8.20 2fmrA6 GLY 23 HA2 0.05 0.26 0.85 -0.51 4.01 4.66 2fmrA6 GLY 23 HA3 0.04 0.07 0.30 -0.51 4.01 3.91 2fmrA6 ALA 24 H 0.05 -0.07 0.08 -0.55 8.40 7.91 2fmrA6 ALA 24 HA 0.04 -0.00 0.42 -0.75 4.34 4.03 2fmrA6 ALA 24 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 2fmrA6 ASN 25 H 0.03 0.17 0.15 -0.55 8.53 8.33 2fmrA6 ASN 25 HA -0.00 0.15 0.52 -0.75 4.76 4.67 2fmrA6 ASN 25 HB2 0.04 -0.04 0.12 -0.04 2.88 2.97 2fmrA6 ASN 25 HB3 0.07 0.21 -0.01 -0.04 2.79 3.02 2fmrA6 ASN 25 HD21 0.04 -0.13 0.05 -0.04 7.03 6.95 2fmrA6 ASN 25 HD22 0.04 0.05 -0.00 -0.04 7.74 7.78 2fmrA6 ILE 26 H 0.04 0.01 -0.11 -0.55 8.25 7.64 2fmrA6 ILE 26 HA 0.05 0.14 0.33 -0.75 4.18 3.95 2fmrA6 ILE 26 HB 0.07 -0.02 0.02 -0.04 1.89 1.91 2fmrA6 ILE 26 HG12 0.18 0.12 0.01 -0.04 1.49 1.75 2fmrA6 ILE 26 HG13 0.08 -0.06 0.05 -0.04 1.21 1.24 2fmrA6 ILE 26 HG23 0.15 0.03 -0.04 -0.04 0.93 1.03 2fmrA6 ILE 26 HD13 0.07 -0.01 0.02 -0.04 0.88 0.92 2fmrA6 GLN 27 H 0.02 0.12 -0.28 -0.55 8.47 7.78 2fmrA6 GLN 27 HA 0.01 0.08 0.40 -0.75 4.36 4.09 2fmrA6 GLN 27 HB2 0.01 -0.02 0.12 -0.04 2.15 2.22 2fmrA6 GLN 27 HB3 -0.02 0.13 -0.00 -0.04 2.02 2.09 2fmrA6 GLN 27 HG2 -0.00 0.04 0.01 -0.04 2.40 2.41 2fmrA6 GLN 27 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.37 2fmrA6 GLN 27 HE21 0.01 0.03 -0.01 -0.04 6.97 6.95 2fmrA6 GLN 27 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 2fmrA6 GLN 28 H -0.07 0.16 -0.40 -0.55 8.47 7.61 2fmrA6 GLN 28 HA -0.21 0.04 0.36 -0.75 4.36 3.81 2fmrA6 GLN 28 HB2 -0.23 0.22 0.19 -0.04 2.15 2.30 2fmrA6 GLN 28 HB3 -0.66 0.00 0.01 -0.04 2.02 1.33 2fmrA6 GLN 28 HG2 -0.10 0.03 0.04 -0.04 2.40 2.33 2fmrA6 GLN 28 HG3 -0.09 -0.07 0.03 -0.04 2.39 2.23 2fmrA6 GLN 28 HE21 -0.10 0.01 -0.02 -0.04 6.97 6.81 2fmrA6 GLN 28 HE22 -0.09 -0.00 -0.01 -0.04 7.69 7.54 2fmrA6 ALA 29 H -0.09 0.43 -0.19 -0.55 8.40 8.00 2fmrA6 ALA 29 HA 0.03 0.05 0.42 -0.75 4.34 4.09 2fmrA6 ALA 29 HB3 0.17 0.04 0.12 -0.04 1.41 1.69 2fmrA6 ARG 30 H -0.01 0.24 -0.38 -0.55 8.46 7.76 2fmrA6 ARG 30 HA 0.05 0.02 0.44 -0.75 4.34 4.10 2fmrA6 ARG 30 HB2 0.04 0.05 0.12 -0.04 1.90 2.06 2fmrA6 ARG 30 HB3 0.02 0.06 0.04 -0.04 1.80 1.88 2fmrA6 ARG 30 HG2 0.04 0.04 -0.04 -0.04 1.67 1.67 2fmrA6 ARG 30 HG3 0.07 -0.06 -0.02 -0.04 1.67 1.62 2fmrA6 ARG 30 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 2fmrA6 ARG 30 HD3 0.05 -0.04 -0.04 -0.04 3.22 3.16 2fmrA6 LYS 31 H -0.05 0.57 -0.14 -0.55 8.42 8.24 2fmrA6 LYS 31 HA -0.01 -0.03 0.33 -0.75 4.32 3.85 2fmrA6 LYS 31 HB2 -0.10 0.11 0.18 -0.04 1.87 2.03 2fmrA6 LYS 31 HB3 -0.07 -0.05 -0.06 -0.04 1.79 1.57 2fmrA6 LYS 31 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 2fmrA6 LYS 31 HG3 -0.05 -0.04 -0.03 -0.04 1.46 1.30 2fmrA6 LYS 31 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.57 2fmrA6 LYS 31 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.57 2fmrA6 LYS 31 HE2 -0.01 0.03 0.04 -0.04 2.99 3.01 2fmrA6 LYS 31 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 2fmrA6 VAL 32 H -0.04 0.20 -0.52 -0.55 8.24 7.33 2fmrA6 VAL 32 HA 0.01 -0.00 0.33 -0.75 4.13 3.72 2fmrA6 VAL 32 HB 0.07 0.12 0.09 -0.04 2.12 2.37 2fmrA6 VAL 32 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.93 2fmrA6 VAL 32 HG23 0.09 -0.02 0.05 -0.04 0.95 1.03 2fmrA6 PRO 33 HA 0.03 0.12 0.53 -0.51 4.44 4.61 2fmrA6 PRO 33 HB2 0.02 -0.03 0.14 -0.04 2.28 2.37 2fmrA6 PRO 33 HB3 0.02 0.06 0.15 -0.04 2.02 2.20 2fmrA6 PRO 33 HG2 0.02 -0.04 0.18 -0.04 2.03 2.16 2fmrA6 PRO 33 HG3 0.02 0.02 0.13 -0.04 2.03 2.16 2fmrA6 PRO 33 HD2 0.03 0.01 0.19 -0.04 3.68 3.86 2fmrA6 PRO 33 HD3 0.01 0.22 0.23 -0.04 3.65 4.07 2fmrA6 GLY 34 H 0.05 0.36 0.23 -0.55 8.43 8.52 2fmrA6 GLY 34 HA2 0.05 -0.01 0.42 -0.51 4.01 3.96 2fmrA6 GLY 34 HA3 0.05 -0.01 0.43 -0.51 4.01 3.97 2fmrA6 VAL 35 H 0.07 0.30 0.10 -0.55 8.24 8.16 2fmrA6 VAL 35 HA 0.11 -0.11 0.67 -0.75 4.13 4.05 2fmrA6 VAL 35 HB 0.12 0.09 0.31 -0.04 2.12 2.60 2fmrA6 VAL 35 HG13 0.09 0.01 0.03 -0.04 0.97 1.06 2fmrA6 VAL 35 HG23 0.08 0.02 -0.02 -0.04 0.95 0.98 2fmrA6 THR 36 H 0.16 0.86 0.30 -0.55 8.28 9.06 2fmrA6 THR 36 HA 0.07 0.22 0.91 -0.75 4.39 4.84 2fmrA6 THR 36 HB 0.09 0.01 -0.08 -0.04 4.32 4.30 2fmrA6 THR 36 HG23 0.03 0.02 -0.00 -0.04 1.22 1.23 2fmrA6 ALA 37 H 0.23 0.19 0.34 -0.55 8.40 8.62 2fmrA6 ALA 37 HA 0.11 0.13 0.45 -0.75 4.34 4.27 2fmrA6 ALA 37 HB3 0.05 0.01 -0.11 -0.04 1.41 1.33 2fmrA6 ILE 38 H 0.15 0.25 0.22 -0.55 8.25 8.32 2fmrA6 ILE 38 HA 0.25 0.21 0.99 -0.75 4.18 4.88 2fmrA6 ILE 38 HB 0.17 0.02 -0.06 -0.04 1.89 1.97 2fmrA6 ILE 38 HG12 0.25 -0.06 -0.10 -0.04 1.49 1.54 2fmrA6 ILE 38 HG13 0.29 0.21 0.26 -0.04 1.21 1.92 2fmrA6 ILE 38 HG23 0.12 -0.01 -0.00 -0.04 0.93 1.00 2fmrA6 ILE 38 HD13 0.24 -0.01 -0.01 -0.04 0.88 1.06 2fmrA6 ASP 39 H 0.18 0.59 0.36 -0.55 8.40 8.97 2fmrA6 ASP 39 HA 0.03 0.09 0.62 -0.75 4.63 4.60 2fmrA6 ASP 39 HB2 0.13 0.07 -0.26 -0.04 2.71 2.61 2fmrA6 ASP 39 HB3 0.14 -0.03 -0.11 -0.04 2.70 2.67 2fmrA6 LEU 40 H -0.10 0.19 0.22 -0.55 8.37 8.14 2fmrA6 LEU 40 HA -0.33 0.19 1.06 -0.75 4.35 4.52 2fmrA6 LEU 40 HB2 -0.46 0.01 0.03 -0.04 1.64 1.17 2fmrA6 LEU 40 HB3 -0.19 -0.04 0.09 -0.04 1.64 1.46 2fmrA6 LEU 40 HG -0.20 0.02 -0.02 -0.04 1.64 1.40 2fmrA6 LEU 40 HD13 -0.63 0.01 0.21 -0.04 0.93 0.47 2fmrA6 LEU 40 HD23 -0.16 -0.01 -0.03 -0.04 0.89 0.65 2fmrA6 ASP 41 H -0.13 0.48 0.25 -0.55 8.40 8.45 2fmrA6 ASP 41 HA -0.09 0.19 0.98 -0.75 4.63 4.95 2fmrA6 ASP 41 HB2 -0.03 0.08 -0.06 -0.04 2.71 2.66 2fmrA6 ASP 41 HB3 -0.05 -0.23 -0.06 -0.04 2.70 2.32 2fmrA6 GLU 42 H -0.05 0.11 0.19 -0.55 8.60 8.31 2fmrA6 GLU 42 HA -0.03 0.25 0.85 -0.75 4.29 4.61 2fmrA6 GLU 42 HB2 -0.03 -0.04 0.14 -0.04 2.09 2.11 2fmrA6 GLU 42 HB3 -0.02 0.07 -0.02 -0.04 1.99 1.98 2fmrA6 GLU 42 HG2 -0.04 0.07 -0.02 -0.04 2.34 2.31 2fmrA6 GLU 42 HG3 -0.04 -0.01 -0.11 -0.04 2.34 2.14 2fmrA6 ASP 43 H -0.03 -0.02 0.14 -0.55 8.40 7.95 2fmrA6 ASP 43 HA -0.01 0.14 0.40 -0.75 4.63 4.41 2fmrA6 ASP 43 HB2 -0.02 -0.05 0.17 -0.04 2.71 2.78 2fmrA6 ASP 43 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 2fmrA6 THR 44 H 0.00 -0.04 -0.16 -0.55 8.28 7.54 2fmrA6 THR 44 HA 0.03 0.17 0.46 -0.75 4.39 4.29 2fmrA6 THR 44 HB 0.06 -0.02 -0.04 -0.04 4.32 4.28 2fmrA6 THR 44 HG23 0.12 -0.01 -0.25 -0.04 1.22 1.04 2fmrA6 CYS 45 H 0.00 -0.23 -0.88 -0.55 8.50 6.85 2fmrA6 CYS 45 HA -0.02 0.17 0.34 -0.75 4.58 4.32 2fmrA6 CYS 45 HB2 0.01 0.10 -0.46 -0.04 2.97 2.57 2fmrA6 CYS 45 HB3 0.00 -0.07 0.14 -0.04 2.97 3.00 2fmrA6 THR 46 H -0.02 0.32 0.15 -0.55 8.28 8.18 2fmrA6 THR 46 HA -0.02 0.05 0.29 -0.75 4.39 3.95 2fmrA6 THR 46 HB 0.02 0.31 -0.44 -0.04 4.32 4.17 2fmrA6 THR 46 HG23 0.10 -0.03 -0.37 -0.04 1.22 0.88 2fmrA6 PHE 47 H -0.13 0.42 0.19 -0.55 8.34 8.27 2fmrA6 PHE 47 HA -0.08 0.10 1.11 -0.75 4.62 4.99 2fmrA6 PHE 47 HB2 -0.67 0.20 0.17 -0.04 3.15 2.80 2fmrA6 PHE 47 HB3 -0.74 -0.06 0.07 -0.04 3.06 2.29 2fmrA6 PHE 47 HD2 -0.14 0.03 -0.02 -0.04 7.28 7.12 2fmrA6 PHE 47 HE2 -0.01 0.05 0.03 -0.04 7.38 7.40 2fmrA6 PHE 47 HZ 0.00 -0.11 -0.01 -0.04 7.32 7.17 2fmrA6 HIS 48 H 0.10 0.47 0.37 -0.55 8.41 8.81 2fmrA6 HIS 48 HA -0.02 0.32 1.18 -0.75 4.63 5.36 2fmrA6 HIS 48 HB2 -0.03 0.06 0.03 -0.04 3.26 3.29 2fmrA6 HIS 48 HB3 -0.27 -0.01 -0.09 -0.04 3.20 2.79 2fmrA6 HIS 48 HD2 -0.05 -0.07 -0.52 -0.04 6.97 6.29 2fmrA6 HIS 48 HE1 0.10 0.01 -0.13 -0.04 7.75 7.69 2fmrA6 ILE 49 H -0.09 0.48 0.36 -0.55 8.25 8.45 2fmrA6 ILE 49 HA 0.05 0.18 1.10 -0.75 4.18 4.76 2fmrA6 ILE 49 HB 0.07 -0.07 0.13 -0.04 1.89 1.98 2fmrA6 ILE 49 HG12 0.22 0.06 -0.17 -0.04 1.49 1.55 2fmrA6 ILE 49 HG13 0.24 -0.01 -0.06 -0.04 1.21 1.33 2fmrA6 ILE 49 HG23 0.11 0.01 0.03 -0.04 0.93 1.04 2fmrA6 ILE 49 HD13 0.18 0.08 -0.21 -0.04 0.88 0.89 2fmrA6 TYR 50 H 0.16 0.53 0.41 -0.55 8.29 8.84 2fmrA6 TYR 50 HA 0.17 0.20 1.05 -0.75 4.56 5.22 2fmrA6 TYR 50 HB2 0.09 -0.05 0.24 -0.04 3.06 3.30 2fmrA6 TYR 50 HB3 0.07 -0.04 0.06 -0.04 2.98 3.03 2fmrA6 TYR 50 HD2 0.07 0.03 -0.25 -0.04 7.15 6.95 2fmrA6 TYR 50 HE2 0.00 0.01 -0.19 -0.04 6.85 6.63 2fmrA6 GLY 51 H 0.25 0.41 0.19 -0.55 8.43 8.73 2fmrA6 GLY 51 HA2 0.14 0.07 0.58 -0.51 4.01 4.29 2fmrA6 GLY 51 HA3 0.13 0.06 0.26 -0.51 4.01 3.96 2fmrA6 GLU 52 H 0.11 0.54 0.18 -0.55 8.60 8.87 2fmrA6 GLU 52 HA 0.14 -0.08 0.63 -0.75 4.29 4.23 2fmrA6 GLU 52 HB2 0.08 0.07 0.08 -0.04 2.09 2.27 2fmrA6 GLU 52 HB3 0.08 0.00 0.16 -0.04 1.99 2.19 2fmrA6 GLU 52 HG2 0.08 -0.13 0.02 -0.04 2.34 2.27 2fmrA6 GLU 52 HG3 0.07 0.22 0.11 -0.04 2.34 2.70 2fmrA6 ASP 53 H 0.10 0.14 -0.22 -0.55 8.40 7.88 2fmrA6 ASP 53 HA 0.09 0.21 0.94 -0.75 4.63 5.12 2fmrA6 ASP 53 HB2 0.05 0.08 0.12 -0.04 2.71 2.92 2fmrA6 ASP 53 HB3 0.02 -0.21 0.02 -0.04 2.70 2.49 2fmrA6 GLN 54 H -0.13 0.28 0.08 -0.55 8.47 8.16 2fmrA6 GLN 54 HA -0.16 0.14 0.28 -0.75 4.36 3.86 2fmrA6 GLN 54 HB2 -1.40 0.09 0.10 -0.04 2.15 0.89 2fmrA6 GLN 54 HB3 -0.45 -0.05 0.11 -0.04 2.02 1.59 2fmrA6 GLN 54 HG2 -0.25 -0.03 -0.25 -0.04 2.40 1.83 2fmrA6 GLN 54 HG3 -0.43 0.05 -0.04 -0.04 2.39 1.94 2fmrA6 GLN 54 HE21 -0.26 0.03 -0.03 -0.04 6.97 6.67 2fmrA6 GLN 54 HE22 -0.18 0.02 -0.02 -0.04 7.69 7.46 2fmrA6 ASP 55 H -0.12 0.12 -0.15 -0.55 8.40 7.70 2fmrA6 ASP 55 HA -0.09 0.09 0.32 -0.75 4.63 4.21 2fmrA6 ASP 55 HB2 -0.03 -0.02 0.01 -0.04 2.71 2.62 2fmrA6 ASP 55 HB3 -0.04 0.08 -0.01 -0.04 2.70 2.68 2fmrA6 ALA 56 H -0.01 0.07 -0.48 -0.55 8.40 7.43 2fmrA6 ALA 56 HA 0.02 0.11 0.42 -0.75 4.34 4.13 2fmrA6 ALA 56 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 2fmrA6 VAL 57 H 0.01 0.55 -0.12 -0.55 8.24 8.13 2fmrA6 VAL 57 HA 0.06 0.03 0.36 -0.75 4.13 3.82 2fmrA6 VAL 57 HB -0.00 0.08 -0.01 -0.04 2.12 2.15 2fmrA6 VAL 57 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.83 2fmrA6 VAL 57 HG23 0.10 -0.01 -0.21 -0.04 0.95 0.79 2fmrA6 LYS 58 H -0.05 0.63 -0.24 -0.55 8.42 8.21 2fmrA6 LYS 58 HA -0.11 0.02 0.33 -0.75 4.32 3.80 2fmrA6 LYS 58 HB2 -0.09 0.15 0.05 -0.04 1.87 1.94 2fmrA6 LYS 58 HB3 -0.12 -0.03 -0.02 -0.04 1.79 1.58 2fmrA6 LYS 58 HG2 -0.11 -0.04 -0.06 -0.04 1.46 1.20 2fmrA6 LYS 58 HG3 -0.12 -0.05 -0.22 -0.04 1.46 1.04 2fmrA6 LYS 58 HD2 -0.11 -0.02 -0.07 -0.04 1.69 1.44 2fmrA6 LYS 58 HD3 -0.13 0.01 -0.04 -0.04 1.68 1.48 2fmrA6 LYS 58 HE2 -0.12 0.01 -0.09 -0.04 2.99 2.74 2fmrA6 LYS 58 HE3 -0.14 -0.04 -0.09 -0.04 2.99 2.67 2fmrA6 LYS 59 H -0.03 0.30 -0.47 -0.55 8.42 7.66 2fmrA6 LYS 59 HA -0.18 0.03 0.39 -0.75 4.32 3.81 2fmrA6 LYS 59 HB2 0.07 0.24 0.17 -0.04 1.87 2.30 2fmrA6 LYS 59 HB3 0.20 -0.03 -0.02 -0.04 1.79 1.90 2fmrA6 LYS 59 HG2 -0.06 -0.05 0.00 -0.04 1.46 1.31 2fmrA6 LYS 59 HG3 0.00 0.09 0.04 -0.04 1.46 1.55 2fmrA6 LYS 59 HD2 0.14 0.02 -0.01 -0.04 1.69 1.80 2fmrA6 LYS 59 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.65 2fmrA6 LYS 59 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 2fmrA6 LYS 59 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 2fmrA6 ALA 60 H 0.06 0.34 -0.26 -0.55 8.40 7.99 2fmrA6 ALA 60 HA 0.33 0.01 0.44 -0.75 4.34 4.36 2fmrA6 ALA 60 HB3 0.11 0.09 0.11 -0.04 1.41 1.68 2fmrA6 ARG 61 H -0.01 0.42 -0.11 -0.55 8.46 8.21 2fmrA6 ARG 61 HA 0.14 0.04 0.29 -0.75 4.34 4.06 2fmrA6 ARG 61 HB2 -0.87 0.02 -0.02 -0.04 1.90 0.99 2fmrA6 ARG 61 HB3 -0.21 -0.03 0.04 -0.04 1.80 1.55 2fmrA6 ARG 61 HG2 -0.17 0.04 0.08 -0.04 1.67 1.57 2fmrA6 ARG 61 HG3 -0.26 0.09 -0.20 -0.04 1.67 1.26 2fmrA6 ARG 61 HD2 -0.40 -0.05 -0.07 -0.04 3.22 2.66 2fmrA6 ARG 61 HD3 -0.23 -0.06 -0.02 -0.04 3.22 2.87 2fmrA6 SER 62 H -0.20 0.22 -0.91 -0.55 8.46 7.02 2fmrA6 SER 62 HA -0.24 -0.00 0.32 -0.75 4.49 3.81 2fmrA6 SER 62 HB2 -0.35 0.09 0.15 -0.04 3.95 3.81 2fmrA6 SER 62 HB3 -0.90 0.08 0.04 -0.04 3.93 3.10 2fmrA6 PHE 63 H -0.16 0.54 -0.18 -0.55 8.34 7.99 2fmrA6 PHE 63 HA -0.02 0.06 0.65 -0.75 4.62 4.55 2fmrA6 PHE 63 HB2 -0.02 0.09 0.10 -0.04 3.15 3.28 2fmrA6 PHE 63 HB3 -0.01 -0.12 0.08 -0.04 3.06 2.96 2fmrA6 PHE 63 HD2 -0.01 -0.03 0.01 -0.04 7.28 7.20 2fmrA6 PHE 63 HE2 -0.01 -0.05 -0.12 -0.04 7.38 7.16 2fmrA6 PHE 63 HZ -0.01 -0.04 -0.06 -0.04 7.32 7.17 2fmrA6 LEU 64 H 0.06 0.41 -0.19 -0.55 8.37 8.11 2fmrA6 LEU 64 HA -0.06 -0.01 0.53 -0.75 4.35 4.06 2fmrA6 LEU 64 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 2fmrA6 LEU 64 HB3 -0.63 -0.01 0.10 -0.04 1.64 1.06 2fmrA6 LEU 64 HG 0.04 0.07 -0.07 -0.04 1.64 1.63 2fmrA6 LEU 64 HD13 -0.04 -0.03 -0.18 -0.04 0.93 0.64 2fmrA6 LEU 64 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.58 2fmrA6 GLU 65 H 0.02 0.36 -0.70 -0.55 8.60 7.73 2fmrA6 GLU 65 HA 0.05 0.17 0.24 -0.75 4.29 3.99 2fmrA6 GLU 65 HB2 0.01 -0.05 0.02 -0.04 2.09 2.03 2fmrA6 GLU 65 HB3 0.00 -0.06 0.02 -0.04 1.99 1.91 2fmrA6 GLU 65 HG2 -0.04 0.09 -0.30 -0.04 2.34 2.05 2fmrA6 GLU 65 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27