============================================================================= 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 1.386 -11.216 -0.904 -99.200 -91.000 HIS 5 0.900 -4.724 -8.549 -5.347 -99.200 -91.000 PHE 8 1.000 -5.902 2.517 -2.198 -99.200 -91.000 HIS 22 0.900 4.896 22.977 -8.294 -99.200 -91.000 PHE 47 1.000 -5.507 4.689 -7.606 -99.200 -91.000 HIS 48 0.900 -8.423 -3.396 -8.182 -99.200 -91.000 TYR 50 0.840 -2.590 -5.170 -10.283 -99.200 -91.000 PHE 63 1.000 5.374 6.649 -0.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fmrA11 ALA 1 HA -0.01 -0.04 0.19 -0.75 4.34 3.73 2fmrA11 ALA 1 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.31 2fmrA11 SER 2 H -0.07 0.11 0.04 -0.55 8.46 7.99 2fmrA11 SER 2 HA 0.04 0.12 0.69 -0.75 4.49 4.58 2fmrA11 SER 2 HB2 0.12 -0.09 -0.05 -0.04 3.95 3.90 2fmrA11 SER 2 HB3 -0.04 0.01 -0.06 -0.04 3.93 3.80 2fmrA11 ARG 3 H 0.07 0.00 0.08 -0.55 8.46 8.06 2fmrA11 ARG 3 HA -0.08 0.22 0.87 -0.75 4.34 4.60 2fmrA11 ARG 3 HB2 -0.02 -0.05 0.13 -0.04 1.90 1.92 2fmrA11 ARG 3 HB3 -0.24 -0.01 0.02 -0.04 1.80 1.53 2fmrA11 ARG 3 HG2 -0.08 0.03 0.01 -0.04 1.67 1.58 2fmrA11 ARG 3 HG3 -0.03 0.06 -0.38 -0.04 1.67 1.28 2fmrA11 ARG 3 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.14 2fmrA11 ARG 3 HD3 -0.08 -0.03 0.00 -0.04 3.22 3.08 2fmrA11 PHE 4 H 0.19 0.13 0.25 -0.55 8.34 8.36 2fmrA11 PHE 4 HA 0.14 0.17 1.00 -0.75 4.62 5.18 2fmrA11 PHE 4 HB2 0.07 0.15 0.04 -0.04 3.15 3.37 2fmrA11 PHE 4 HB3 0.07 -0.07 -0.12 -0.04 3.06 2.89 2fmrA11 PHE 4 HD2 0.03 0.08 0.06 -0.04 7.28 7.41 2fmrA11 PHE 4 HE2 0.01 -0.01 0.05 -0.04 7.38 7.39 2fmrA11 PHE 4 HZ 0.01 -0.01 0.03 -0.04 7.32 7.31 2fmrA11 HIS 5 H 0.35 0.26 0.23 -0.55 8.41 8.70 2fmrA11 HIS 5 HA 0.24 0.22 0.90 -0.75 4.63 5.23 2fmrA11 HIS 5 HB2 0.44 0.10 0.13 -0.04 3.26 3.90 2fmrA11 HIS 5 HB3 0.42 -0.07 -0.21 -0.04 3.20 3.30 2fmrA11 HIS 5 HD2 0.28 -0.03 -0.21 -0.04 6.97 6.95 2fmrA11 HIS 5 HE1 0.10 0.02 -0.05 -0.04 7.75 7.78 2fmrA11 GLU 6 H 0.22 0.42 0.31 -0.55 8.60 9.00 2fmrA11 GLU 6 HA -0.07 0.10 0.73 -0.75 4.29 4.29 2fmrA11 GLU 6 HB2 -0.03 0.04 -0.18 -0.04 2.09 1.87 2fmrA11 GLU 6 HB3 0.03 -0.01 0.03 -0.04 1.99 2.00 2fmrA11 GLU 6 HG2 -0.10 -0.00 -0.11 -0.04 2.34 2.09 2fmrA11 GLU 6 HG3 0.04 0.06 -0.18 -0.04 2.34 2.21 2fmrA11 GLN 7 H 0.02 0.19 0.17 -0.55 8.47 8.31 2fmrA11 GLN 7 HA -0.06 0.50 1.20 -0.75 4.36 5.25 2fmrA11 GLN 7 HB2 -0.35 -0.01 -0.04 -0.04 2.15 1.70 2fmrA11 GLN 7 HB3 -0.46 -0.03 -0.05 -0.04 2.02 1.44 2fmrA11 GLN 7 HG2 0.09 -0.01 0.01 -0.04 2.40 2.45 2fmrA11 GLN 7 HG3 0.02 -0.00 0.22 -0.04 2.39 2.59 2fmrA11 GLN 7 HE21 0.06 0.01 -0.02 -0.04 6.97 6.98 2fmrA11 GLN 7 HE22 0.04 -0.00 0.03 -0.04 7.69 7.72 2fmrA11 PHE 8 H -0.09 0.47 0.27 -0.55 8.34 8.44 2fmrA11 PHE 8 HA -0.02 0.08 0.80 -0.75 4.62 4.72 2fmrA11 PHE 8 HB2 -0.02 0.07 0.03 -0.04 3.15 3.19 2fmrA11 PHE 8 HB3 -0.03 0.01 -0.17 -0.04 3.06 2.83 2fmrA11 PHE 8 HD2 -0.03 0.02 -0.15 -0.04 7.28 7.08 2fmrA11 PHE 8 HE2 -0.10 0.02 -0.12 -0.04 7.38 7.14 2fmrA11 PHE 8 HZ -0.36 -0.02 -0.07 -0.04 7.32 6.83 2fmrA11 ILE 9 H 0.05 0.12 0.16 -0.55 8.25 8.02 2fmrA11 ILE 9 HA -0.07 0.00 0.51 -0.75 4.18 3.87 2fmrA11 ILE 9 HB 0.01 0.07 0.04 -0.04 1.89 1.96 2fmrA11 ILE 9 HG12 0.04 -0.04 0.14 -0.04 1.49 1.59 2fmrA11 ILE 9 HG13 0.05 -0.02 0.02 -0.04 1.21 1.22 2fmrA11 ILE 9 HG23 0.01 0.07 0.15 -0.04 0.93 1.12 2fmrA11 ILE 9 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 2fmrA11 VAL 10 H -0.02 0.16 0.09 -0.55 8.24 7.92 2fmrA11 VAL 10 HA 0.05 0.15 0.92 -0.75 4.13 4.49 2fmrA11 VAL 10 HB 0.06 0.27 0.06 -0.04 2.12 2.47 2fmrA11 VAL 10 HG13 -0.13 0.04 -0.08 -0.04 0.97 0.76 2fmrA11 VAL 10 HG23 0.15 -0.04 -0.02 -0.04 0.95 1.00 2fmrA11 ARG 11 H 0.04 0.17 0.09 -0.55 8.46 8.21 2fmrA11 ARG 11 HA 0.02 0.07 0.39 -0.75 4.34 4.07 2fmrA11 ARG 11 HB2 0.03 0.11 0.13 -0.04 1.90 2.13 2fmrA11 ARG 11 HB3 0.02 -0.25 -0.05 -0.04 1.80 1.48 2fmrA11 ARG 11 HG2 0.02 -0.01 0.11 -0.04 1.67 1.75 2fmrA11 ARG 11 HG3 0.02 0.09 0.04 -0.04 1.67 1.77 2fmrA11 ARG 11 HD2 0.01 0.09 0.02 -0.04 3.22 3.30 2fmrA11 ARG 11 HD3 0.02 -0.22 0.01 -0.04 3.22 2.99 2fmrA11 GLU 12 H 0.02 0.14 0.13 -0.55 8.60 8.34 2fmrA11 GLU 12 HA 0.02 0.13 0.33 -0.75 4.29 4.02 2fmrA11 GLU 12 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 2fmrA11 GLU 12 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 2fmrA11 GLU 12 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 2fmrA11 GLU 12 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 2fmrA11 ASP 13 H 0.02 0.06 -0.11 -0.55 8.40 7.82 2fmrA11 ASP 13 HA 0.01 0.07 0.38 -0.75 4.63 4.34 2fmrA11 ASP 13 HB2 0.01 -0.02 0.10 -0.04 2.71 2.77 2fmrA11 ASP 13 HB3 0.01 0.04 -0.02 -0.04 2.70 2.70 2fmrA11 LEU 14 H 0.02 0.00 -0.41 -0.55 8.37 7.44 2fmrA11 LEU 14 HA 0.02 0.09 0.67 -0.75 4.35 4.37 2fmrA11 LEU 14 HB2 0.03 -0.06 0.15 -0.04 1.64 1.72 2fmrA11 LEU 14 HB3 0.03 0.10 0.14 -0.04 1.64 1.87 2fmrA11 LEU 14 HG 0.02 -0.15 -0.14 -0.04 1.64 1.33 2fmrA11 LEU 14 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 2fmrA11 LEU 14 HD23 0.01 0.02 -0.05 -0.04 0.89 0.84 2fmrA11 MET 15 H 0.04 0.21 -0.43 -0.55 8.47 7.74 2fmrA11 MET 15 HA 0.09 0.19 0.79 -0.75 4.52 4.84 2fmrA11 MET 15 HB2 0.05 0.14 -0.01 -0.04 2.15 2.28 2fmrA11 MET 15 HB3 0.04 -0.12 0.15 -0.04 2.03 2.06 2fmrA11 MET 15 HG2 0.13 -0.01 -0.11 -0.04 2.63 2.60 2fmrA11 MET 15 HG3 0.04 -0.02 -0.07 -0.04 2.56 2.47 2fmrA11 MET 15 HE3 0.05 -0.01 -0.13 -0.04 2.10 1.96 2fmrA11 GLY 16 H 0.05 0.09 0.10 -0.55 8.43 8.13 2fmrA11 GLY 16 HA2 0.05 0.02 0.30 -0.51 4.01 3.87 2fmrA11 GLY 16 HA3 0.08 0.09 0.39 -0.51 4.01 4.06 2fmrA11 LEU 17 H 0.03 0.10 0.16 -0.55 8.37 8.11 2fmrA11 LEU 17 HA 0.02 0.12 0.40 -0.75 4.35 4.13 2fmrA11 LEU 17 HB2 0.02 -0.03 0.23 -0.04 1.64 1.81 2fmrA11 LEU 17 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 2fmrA11 LEU 17 HG 0.01 0.02 0.09 -0.04 1.64 1.72 2fmrA11 LEU 17 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2fmrA11 LEU 17 HD23 0.02 0.01 0.12 -0.04 0.89 1.00 2fmrA11 ALA 18 H 0.02 0.03 -0.02 -0.55 8.40 7.87 2fmrA11 ALA 18 HA 0.01 -0.09 0.32 -0.75 4.34 3.82 2fmrA11 ALA 18 HB3 0.02 0.09 -0.08 -0.04 1.41 1.40 2fmrA11 ILE 19 H -0.00 0.05 0.03 -0.55 8.25 7.77 2fmrA11 ILE 19 HA -0.00 0.15 0.32 -0.75 4.18 3.89 2fmrA11 ILE 19 HB -0.02 -0.07 0.00 -0.04 1.89 1.76 2fmrA11 ILE 19 HG12 -0.00 -0.13 0.05 -0.04 1.49 1.36 2fmrA11 ILE 19 HG13 -0.01 0.04 0.01 -0.04 1.21 1.22 2fmrA11 ILE 19 HG23 -0.01 0.03 -0.07 -0.04 0.93 0.83 2fmrA11 ILE 19 HD13 -0.00 0.02 -0.03 -0.04 0.88 0.83 2fmrA11 GLY 20 H -0.02 -0.18 -0.29 -0.55 8.43 7.39 2fmrA11 GLY 20 HA2 -0.01 -0.00 0.23 -0.51 4.01 3.71 2fmrA11 GLY 20 HA3 -0.02 0.29 0.91 -0.51 4.01 4.68 2fmrA11 THR 21 H -0.06 -0.02 0.01 -0.55 8.28 7.66 2fmrA11 THR 21 HA -0.37 0.29 0.84 -0.75 4.39 4.39 2fmrA11 THR 21 HB -0.11 0.08 0.16 -0.04 4.32 4.41 2fmrA11 THR 21 HG23 -0.08 0.02 -0.25 -0.04 1.22 0.88 2fmrA11 HIS 22 H -0.05 0.06 -0.22 -0.55 8.41 7.65 2fmrA11 HIS 22 HA -0.00 0.01 0.31 -0.75 4.63 4.19 2fmrA11 HIS 22 HB2 -0.00 0.24 0.29 -0.04 3.26 3.75 2fmrA11 HIS 22 HB3 -0.00 -0.01 0.07 -0.04 3.20 3.22 2fmrA11 HIS 22 HD2 -0.00 0.03 -0.08 -0.04 6.97 6.87 2fmrA11 HIS 22 HE1 0.00 0.03 -0.05 -0.04 7.75 7.69 2fmrA11 GLY 23 H 0.07 0.16 0.05 -0.55 8.43 8.16 2fmrA11 GLY 23 HA2 0.04 0.19 0.68 -0.51 4.01 4.40 2fmrA11 GLY 23 HA3 0.03 -0.01 0.21 -0.51 4.01 3.73 2fmrA11 ALA 24 H 0.01 0.28 -0.03 -0.55 8.40 8.11 2fmrA11 ALA 24 HA 0.01 0.10 0.74 -0.75 4.34 4.45 2fmrA11 ALA 24 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2fmrA11 ASN 25 H 0.01 0.15 0.04 -0.55 8.53 8.18 2fmrA11 ASN 25 HA -0.01 0.21 0.66 -0.75 4.76 4.87 2fmrA11 ASN 25 HB2 0.01 0.27 0.11 -0.04 2.88 3.23 2fmrA11 ASN 25 HB3 0.02 -0.00 0.09 -0.04 2.79 2.85 2fmrA11 ASN 25 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.95 2fmrA11 ASN 25 HD22 0.03 0.02 0.00 -0.04 7.74 7.75 2fmrA11 ILE 26 H 0.03 0.05 0.06 -0.55 8.25 7.84 2fmrA11 ILE 26 HA 0.04 0.15 0.36 -0.75 4.18 3.97 2fmrA11 ILE 26 HB 0.06 -0.14 0.14 -0.04 1.89 1.91 2fmrA11 ILE 26 HG12 0.23 0.07 0.04 -0.04 1.49 1.78 2fmrA11 ILE 26 HG13 0.07 0.02 0.09 -0.04 1.21 1.36 2fmrA11 ILE 26 HG23 0.13 0.02 -0.11 -0.04 0.93 0.93 2fmrA11 ILE 26 HD13 0.08 -0.00 0.08 -0.04 0.88 0.99 2fmrA11 GLN 27 H 0.02 0.08 -0.11 -0.55 8.47 7.92 2fmrA11 GLN 27 HA 0.01 0.08 0.27 -0.75 4.36 3.97 2fmrA11 GLN 27 HB2 0.00 -0.01 0.06 -0.04 2.15 2.17 2fmrA11 GLN 27 HB3 -0.02 0.03 -0.06 -0.04 2.02 1.93 2fmrA11 GLN 27 HG2 -0.02 0.04 -0.20 -0.04 2.40 2.17 2fmrA11 GLN 27 HG3 -0.00 0.02 0.00 -0.04 2.39 2.37 2fmrA11 GLN 27 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 2fmrA11 GLN 27 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 2fmrA11 GLN 28 H -0.06 0.12 -0.72 -0.55 8.47 7.27 2fmrA11 GLN 28 HA -0.16 0.01 0.35 -0.75 4.36 3.81 2fmrA11 GLN 28 HB2 -0.18 0.27 0.15 -0.04 2.15 2.35 2fmrA11 GLN 28 HB3 -0.59 -0.04 0.03 -0.04 2.02 1.38 2fmrA11 GLN 28 HG2 -0.11 -0.06 0.08 -0.04 2.40 2.27 2fmrA11 GLN 28 HG3 -0.16 0.03 0.17 -0.04 2.39 2.39 2fmrA11 GLN 28 HE21 -0.20 -0.03 0.00 -0.04 6.97 6.70 2fmrA11 GLN 28 HE22 -0.28 0.02 0.02 -0.04 7.69 7.42 2fmrA11 ALA 29 H -0.02 0.48 -0.02 -0.55 8.40 8.29 2fmrA11 ALA 29 HA 0.11 -0.02 0.42 -0.75 4.34 4.09 2fmrA11 ALA 29 HB3 0.08 0.05 0.10 -0.04 1.41 1.59 2fmrA11 ARG 30 H 0.02 0.34 -0.46 -0.55 8.46 7.79 2fmrA11 ARG 30 HA 0.04 0.05 0.46 -0.75 4.34 4.14 2fmrA11 ARG 30 HB2 0.04 -0.08 -0.03 -0.04 1.90 1.79 2fmrA11 ARG 30 HB3 0.02 0.07 -0.01 -0.04 1.80 1.83 2fmrA11 ARG 30 HG2 0.03 0.07 0.06 -0.04 1.67 1.79 2fmrA11 ARG 30 HG3 0.05 -0.06 -0.01 -0.04 1.67 1.60 2fmrA11 ARG 30 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.15 2fmrA11 ARG 30 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.11 2fmrA11 LYS 31 H -0.02 0.41 -0.20 -0.55 8.42 8.05 2fmrA11 LYS 31 HA -0.00 0.01 0.49 -0.75 4.32 4.07 2fmrA11 LYS 31 HB2 -0.07 0.11 0.20 -0.04 1.87 2.08 2fmrA11 LYS 31 HB3 -0.05 -0.08 -0.03 -0.04 1.79 1.59 2fmrA11 LYS 31 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 2fmrA11 LYS 31 HG3 -0.02 -0.00 -0.03 -0.04 1.46 1.36 2fmrA11 LYS 31 HD2 -0.05 -0.01 -0.19 -0.04 1.69 1.39 2fmrA11 LYS 31 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.51 2fmrA11 LYS 31 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.88 2fmrA11 LYS 31 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.87 2fmrA11 VAL 32 H 0.01 0.26 -0.31 -0.55 8.24 7.65 2fmrA11 VAL 32 HA 0.03 0.01 0.35 -0.75 4.13 3.77 2fmrA11 VAL 32 HB 0.07 0.10 0.06 -0.04 2.12 2.31 2fmrA11 VAL 32 HG13 0.08 -0.03 -0.10 -0.04 0.97 0.88 2fmrA11 VAL 32 HG23 0.13 0.00 0.02 -0.04 0.95 1.06 2fmrA11 PRO 33 HA 0.03 0.13 0.51 -0.51 4.44 4.60 2fmrA11 PRO 33 HB2 0.03 -0.03 0.09 -0.04 2.28 2.32 2fmrA11 PRO 33 HB3 0.02 0.07 0.12 -0.04 2.02 2.20 2fmrA11 PRO 33 HG2 0.03 -0.05 0.17 -0.04 2.03 2.14 2fmrA11 PRO 33 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 2fmrA11 PRO 33 HD2 0.05 0.02 0.18 -0.04 3.68 3.89 2fmrA11 PRO 33 HD3 0.03 0.21 0.22 -0.04 3.65 4.06 2fmrA11 GLY 34 H 0.05 0.36 0.12 -0.55 8.43 8.41 2fmrA11 GLY 34 HA2 0.06 0.00 0.38 -0.51 4.01 3.94 2fmrA11 GLY 34 HA3 0.06 0.06 0.70 -0.51 4.01 4.32 2fmrA11 VAL 35 H 0.06 0.35 -0.08 -0.55 8.24 8.03 2fmrA11 VAL 35 HA 0.11 0.07 0.62 -0.75 4.13 4.17 2fmrA11 VAL 35 HB 0.06 0.17 0.22 -0.04 2.12 2.53 2fmrA11 VAL 35 HG13 0.07 0.04 -0.06 -0.04 0.97 0.98 2fmrA11 VAL 35 HG23 0.07 -0.02 -0.04 -0.04 0.95 0.92 2fmrA11 THR 36 H 0.12 0.09 0.56 -0.55 8.28 8.50 2fmrA11 THR 36 HA 0.07 0.01 0.36 -0.75 4.39 4.08 2fmrA11 THR 36 HB 0.08 -0.04 0.13 -0.04 4.32 4.45 2fmrA11 THR 36 HG23 0.16 0.01 -0.17 -0.04 1.22 1.18 2fmrA11 ALA 37 H 0.16 0.40 -0.26 -0.55 8.40 8.14 2fmrA11 ALA 37 HA 0.10 0.10 0.36 -0.75 4.34 4.14 2fmrA11 ALA 37 HB3 0.18 0.04 -0.01 -0.04 1.41 1.59 2fmrA11 ILE 38 H 0.08 0.24 0.19 -0.55 8.25 8.21 2fmrA11 ILE 38 HA -0.19 0.10 0.99 -0.75 4.18 4.32 2fmrA11 ILE 38 HB 0.04 0.04 -0.10 -0.04 1.89 1.83 2fmrA11 ILE 38 HG12 0.09 -0.04 -0.16 -0.04 1.49 1.33 2fmrA11 ILE 38 HG13 0.05 0.17 0.23 -0.04 1.21 1.61 2fmrA11 ILE 38 HG23 0.06 -0.00 -0.02 -0.04 0.93 0.93 2fmrA11 ILE 38 HD13 0.20 -0.01 -0.08 -0.04 0.88 0.94 2fmrA11 ASP 39 H -0.17 0.75 0.37 -0.55 8.40 8.81 2fmrA11 ASP 39 HA -0.02 0.12 0.79 -0.75 4.63 4.77 2fmrA11 ASP 39 HB2 0.21 0.01 -0.27 -0.04 2.71 2.62 2fmrA11 ASP 39 HB3 0.04 -0.04 -0.08 -0.04 2.70 2.58 2fmrA11 LEU 40 H -0.11 0.20 0.20 -0.55 8.37 8.11 2fmrA11 LEU 40 HA -0.47 0.15 1.08 -0.75 4.35 4.36 2fmrA11 LEU 40 HB2 -0.32 0.00 -0.02 -0.04 1.64 1.25 2fmrA11 LEU 40 HB3 -0.22 -0.03 0.01 -0.04 1.64 1.35 2fmrA11 LEU 40 HG -1.26 0.05 0.15 -0.04 1.64 0.54 2fmrA11 LEU 40 HD13 -0.42 0.01 -0.04 -0.04 0.93 0.44 2fmrA11 LEU 40 HD23 -0.25 -0.00 -0.19 -0.04 0.89 0.41 2fmrA11 ASP 41 H -0.24 0.79 0.35 -0.55 8.40 8.75 2fmrA11 ASP 41 HA -0.08 0.11 0.97 -0.75 4.63 4.87 2fmrA11 ASP 41 HB2 0.10 0.10 -0.10 -0.04 2.71 2.76 2fmrA11 ASP 41 HB3 0.01 -0.12 -0.13 -0.04 2.70 2.42 2fmrA11 GLU 42 H -0.06 0.19 0.15 -0.55 8.60 8.33 2fmrA11 GLU 42 HA -0.05 0.21 0.85 -0.75 4.29 4.55 2fmrA11 GLU 42 HB2 -0.04 0.00 0.09 -0.04 2.09 2.10 2fmrA11 GLU 42 HB3 -0.03 0.07 0.03 -0.04 1.99 2.02 2fmrA11 GLU 42 HG2 -0.07 0.06 -0.09 -0.04 2.34 2.20 2fmrA11 GLU 42 HG3 -0.09 -0.03 -0.15 -0.04 2.34 2.03 2fmrA11 ASP 43 H -0.03 0.02 0.12 -0.55 8.40 7.96 2fmrA11 ASP 43 HA -0.01 0.12 0.40 -0.75 4.63 4.38 2fmrA11 ASP 43 HB2 -0.02 -0.01 0.14 -0.04 2.71 2.78 2fmrA11 ASP 43 HB3 -0.02 0.00 0.01 -0.04 2.70 2.65 2fmrA11 THR 44 H -0.01 -0.05 -0.45 -0.55 8.28 7.23 2fmrA11 THR 44 HA 0.00 0.26 0.76 -0.75 4.39 4.66 2fmrA11 THR 44 HB 0.01 -0.00 -0.14 -0.04 4.32 4.15 2fmrA11 THR 44 HG23 0.04 -0.02 -0.23 -0.04 1.22 0.96 2fmrA11 CYS 45 H -0.01 0.14 -0.63 -0.55 8.50 7.45 2fmrA11 CYS 45 HA -0.03 0.09 0.48 -0.75 4.58 4.36 2fmrA11 CYS 45 HB2 -0.00 -0.02 -0.18 -0.04 2.97 2.73 2fmrA11 CYS 45 HB3 0.00 0.02 0.19 -0.04 2.97 3.14 2fmrA11 THR 46 H -0.05 0.93 0.31 -0.55 8.28 8.93 2fmrA11 THR 46 HA -0.06 0.05 0.54 -0.75 4.39 4.17 2fmrA11 THR 46 HB 0.19 -0.12 -0.23 -0.04 4.32 4.12 2fmrA11 THR 46 HG23 -0.10 -0.04 -0.15 -0.04 1.22 0.90 2fmrA11 PHE 47 H -0.20 0.27 0.05 -0.55 8.34 7.90 2fmrA11 PHE 47 HA -0.11 0.08 1.07 -0.75 4.62 4.91 2fmrA11 PHE 47 HB2 -0.86 0.15 0.14 -0.04 3.15 2.54 2fmrA11 PHE 47 HB3 -0.79 -0.00 0.06 -0.04 3.06 2.29 2fmrA11 PHE 47 HD2 -0.14 0.02 -0.05 -0.04 7.28 7.07 2fmrA11 PHE 47 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.31 2fmrA11 PHE 47 HZ -0.00 -0.05 -0.01 -0.04 7.32 7.22 2fmrA11 HIS 48 H 0.06 0.52 0.29 -0.55 8.41 8.75 2fmrA11 HIS 48 HA 0.10 0.24 1.05 -0.75 4.63 5.26 2fmrA11 HIS 48 HB2 -0.04 -0.01 -0.04 -0.04 3.26 3.13 2fmrA11 HIS 48 HB3 0.04 0.01 -0.13 -0.04 3.20 3.09 2fmrA11 HIS 48 HD2 -0.04 -0.05 -0.56 -0.04 6.97 6.28 2fmrA11 HIS 48 HE1 0.12 0.02 -0.13 -0.04 7.75 7.71 2fmrA11 ILE 49 H 0.08 0.41 0.29 -0.55 8.25 8.48 2fmrA11 ILE 49 HA -0.20 0.14 1.06 -0.75 4.18 4.42 2fmrA11 ILE 49 HB 0.09 -0.07 0.09 -0.04 1.89 1.96 2fmrA11 ILE 49 HG12 0.28 0.14 -0.07 -0.04 1.49 1.80 2fmrA11 ILE 49 HG13 0.18 0.01 -0.11 -0.04 1.21 1.25 2fmrA11 ILE 49 HG23 0.06 0.01 -0.04 -0.04 0.93 0.91 2fmrA11 ILE 49 HD13 0.25 0.00 -0.29 -0.04 0.88 0.80 2fmrA11 TYR 50 H -0.12 0.55 0.32 -0.55 8.29 8.49 2fmrA11 TYR 50 HA 0.19 0.24 1.12 -0.75 4.56 5.36 2fmrA11 TYR 50 HB2 0.08 0.02 0.09 -0.04 3.06 3.21 2fmrA11 TYR 50 HB3 0.09 -0.05 -0.03 -0.04 2.98 2.96 2fmrA11 TYR 50 HD2 0.12 0.05 -0.34 -0.04 7.15 6.94 2fmrA11 TYR 50 HE2 0.08 0.00 -0.27 -0.04 6.85 6.62 2fmrA11 GLY 51 H 0.28 1.16 0.43 -0.55 8.43 9.75 2fmrA11 GLY 51 HA2 0.14 0.06 0.91 -0.51 4.01 4.61 2fmrA11 GLY 51 HA3 0.14 -0.01 0.10 -0.51 4.01 3.73 2fmrA11 GLU 52 H 0.11 0.54 0.29 -0.55 8.60 9.00 2fmrA11 GLU 52 HA 0.14 0.01 0.65 -0.75 4.29 4.34 2fmrA11 GLU 52 HB2 0.08 -0.00 0.22 -0.04 2.09 2.35 2fmrA11 GLU 52 HB3 0.08 0.02 0.09 -0.04 1.99 2.14 2fmrA11 GLU 52 HG2 0.06 0.03 0.10 -0.04 2.34 2.48 2fmrA11 GLU 52 HG3 0.08 -0.01 0.15 -0.04 2.34 2.52 2fmrA11 ASP 53 H 0.11 0.07 0.03 -0.55 8.40 8.05 2fmrA11 ASP 53 HA 0.12 0.20 0.79 -0.75 4.63 4.98 2fmrA11 ASP 53 HB2 0.05 0.08 0.22 -0.04 2.71 3.02 2fmrA11 ASP 53 HB3 0.03 -0.20 0.05 -0.04 2.70 2.54 2fmrA11 GLN 54 H 0.00 0.28 0.18 -0.55 8.47 8.39 2fmrA11 GLN 54 HA -0.40 0.13 0.33 -0.75 4.36 3.66 2fmrA11 GLN 54 HB2 -0.74 0.09 0.14 -0.04 2.15 1.59 2fmrA11 GLN 54 HB3 -0.23 -0.01 0.08 -0.04 2.02 1.82 2fmrA11 GLN 54 HG2 -0.28 -0.01 -0.10 -0.04 2.40 1.97 2fmrA11 GLN 54 HG3 -0.59 0.01 0.08 -0.04 2.39 1.85 2fmrA11 GLN 54 HE21 -0.25 -0.01 0.01 -0.04 6.97 6.68 2fmrA11 GLN 54 HE22 -0.16 0.03 0.01 -0.04 7.69 7.53 2fmrA11 ASP 55 H -0.06 0.08 -0.27 -0.55 8.40 7.61 2fmrA11 ASP 55 HA -0.08 0.14 0.50 -0.75 4.63 4.43 2fmrA11 ASP 55 HB2 -0.03 -0.02 0.08 -0.04 2.71 2.70 2fmrA11 ASP 55 HB3 -0.02 0.08 -0.08 -0.04 2.70 2.64 2fmrA11 ALA 56 H -0.01 0.13 -0.40 -0.55 8.40 7.57 2fmrA11 ALA 56 HA 0.02 0.12 0.39 -0.75 4.34 4.13 2fmrA11 ALA 56 HB3 0.05 0.06 -0.01 -0.04 1.41 1.46 2fmrA11 VAL 57 H -0.02 0.33 -0.33 -0.55 8.24 7.68 2fmrA11 VAL 57 HA 0.02 0.09 0.33 -0.75 4.13 3.82 2fmrA11 VAL 57 HB -0.07 0.13 -0.05 -0.04 2.12 2.09 2fmrA11 VAL 57 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.68 2fmrA11 VAL 57 HG23 0.10 0.00 -0.26 -0.04 0.95 0.75 2fmrA11 LYS 58 H -0.08 0.24 -0.37 -0.55 8.42 7.65 2fmrA11 LYS 58 HA -0.13 0.09 0.44 -0.75 4.32 3.97 2fmrA11 LYS 58 HB2 -0.10 0.05 0.17 -0.04 1.87 1.95 2fmrA11 LYS 58 HB3 -0.12 0.00 -0.00 -0.04 1.79 1.63 2fmrA11 LYS 58 HG2 -0.12 -0.01 0.01 -0.04 1.46 1.29 2fmrA11 LYS 58 HG3 -0.13 0.17 0.10 -0.04 1.46 1.55 2fmrA11 LYS 58 HD2 -0.14 -0.01 -0.09 -0.04 1.69 1.41 2fmrA11 LYS 58 HD3 -0.10 -0.05 0.01 -0.04 1.68 1.50 2fmrA11 LYS 58 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.83 2fmrA11 LYS 58 HE3 -0.10 0.00 -0.01 -0.04 2.99 2.84 2fmrA11 LYS 59 H -0.08 0.52 -0.06 -0.55 8.42 8.26 2fmrA11 LYS 59 HA -0.25 0.04 0.37 -0.75 4.32 3.73 2fmrA11 LYS 59 HB2 -0.05 0.15 0.16 -0.04 1.87 2.09 2fmrA11 LYS 59 HB3 0.03 0.06 -0.04 -0.04 1.79 1.80 2fmrA11 LYS 59 HG2 0.03 0.01 -0.01 -0.04 1.46 1.46 2fmrA11 LYS 59 HG3 -0.33 -0.01 0.06 -0.04 1.46 1.14 2fmrA11 LYS 59 HD2 -0.16 -0.02 0.00 -0.04 1.69 1.47 2fmrA11 LYS 59 HD3 -0.07 0.01 0.02 -0.04 1.68 1.60 2fmrA11 LYS 59 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 2fmrA11 LYS 59 HE3 -0.10 0.00 -0.01 -0.04 2.99 2.85 2fmrA11 ALA 60 H -0.02 0.27 -0.58 -0.55 8.40 7.53 2fmrA11 ALA 60 HA 0.21 0.06 0.47 -0.75 4.34 4.33 2fmrA11 ALA 60 HB3 0.06 0.08 0.09 -0.04 1.41 1.60 2fmrA11 ARG 61 H -0.10 0.45 -0.23 -0.55 8.46 8.03 2fmrA11 ARG 61 HA -0.27 0.02 0.41 -0.75 4.34 3.75 2fmrA11 ARG 61 HB2 -0.23 0.14 0.15 -0.04 1.90 1.92 2fmrA11 ARG 61 HB3 -0.28 0.08 0.11 -0.04 1.80 1.68 2fmrA11 ARG 61 HG2 -1.34 -0.05 0.05 -0.04 1.67 0.29 2fmrA11 ARG 61 HG3 -0.69 -0.02 -0.05 -0.04 1.67 0.86 2fmrA11 ARG 61 HD2 -0.41 0.02 -0.28 -0.04 3.22 2.50 2fmrA11 ARG 61 HD3 -0.64 -0.01 -0.08 -0.04 3.22 2.45 2fmrA11 SER 62 H -0.23 0.48 -0.30 -0.55 8.46 7.87 2fmrA11 SER 62 HA -0.22 0.04 0.43 -0.75 4.49 3.99 2fmrA11 SER 62 HB2 -0.25 -0.01 0.06 -0.04 3.95 3.71 2fmrA11 SER 62 HB3 -0.45 0.13 0.06 -0.04 3.93 3.63 2fmrA11 PHE 63 H -0.10 0.26 -0.53 -0.55 8.34 7.41 2fmrA11 PHE 63 HA -0.05 0.07 0.56 -0.75 4.62 4.45 2fmrA11 PHE 63 HB2 -0.04 0.13 0.18 -0.04 3.15 3.37 2fmrA11 PHE 63 HB3 -0.03 -0.04 0.04 -0.04 3.06 2.99 2fmrA11 PHE 63 HD2 -0.03 -0.01 -0.05 -0.04 7.28 7.15 2fmrA11 PHE 63 HE2 -0.02 -0.04 -0.05 -0.04 7.38 7.22 2fmrA11 PHE 63 HZ -0.02 -0.04 -0.03 -0.04 7.32 7.19 2fmrA11 LEU 64 H -0.01 0.29 -0.24 -0.55 8.37 7.86 2fmrA11 LEU 64 HA -0.03 0.00 0.50 -0.75 4.35 4.08 2fmrA11 LEU 64 HB2 -0.00 0.08 0.12 -0.04 1.64 1.80 2fmrA11 LEU 64 HB3 -0.14 -0.03 -0.03 -0.04 1.64 1.41 2fmrA11 LEU 64 HG 0.01 0.04 -0.06 -0.04 1.64 1.58 2fmrA11 LEU 64 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 2fmrA11 LEU 64 HD23 -0.27 -0.04 -0.07 -0.04 0.89 0.47 2fmrA11 GLU 65 H -0.10 0.42 -0.22 -0.55 8.60 8.16 2fmrA11 GLU 65 HA 0.05 0.04 0.18 -0.75 4.29 3.81 2fmrA11 GLU 65 HB2 -0.12 0.11 0.07 -0.04 2.09 2.11 2fmrA11 GLU 65 HB3 -0.06 -0.07 0.05 -0.04 1.99 1.87 2fmrA11 GLU 65 HG2 -0.37 0.03 0.03 -0.04 2.34 1.99 2fmrA11 GLU 65 HG3 -0.28 -0.05 -0.05 -0.04 2.34 1.92