============================================================================= 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 1.569 -10.853 -0.435 -99.200 -91.000 HIS 5 0.900 -4.438 -8.595 -5.273 -99.200 -91.000 PHE 8 1.000 -6.046 2.880 -2.466 -99.200 -91.000 HIS 22 0.900 8.481 20.479 -7.732 -99.200 -91.000 PHE 47 1.000 -6.018 4.266 -8.277 -99.200 -91.000 HIS 48 0.900 -8.310 -3.604 -8.351 -99.200 -91.000 TYR 50 0.840 -2.927 -5.149 -10.299 -99.200 -91.000 PHE 63 1.000 5.385 5.969 0.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fmrA8 ALA 1 HA 0.01 -0.02 0.18 -0.75 4.34 3.76 2fmrA8 ALA 1 HB3 -0.01 0.00 -0.03 -0.04 1.41 1.32 2fmrA8 SER 2 H -0.00 0.26 -0.07 -0.55 8.46 8.10 2fmrA8 SER 2 HA 0.11 0.13 0.68 -0.75 4.49 4.65 2fmrA8 SER 2 HB2 0.15 -0.02 0.08 -0.04 3.95 4.12 2fmrA8 SER 2 HB3 0.18 -0.01 -0.22 -0.04 3.93 3.83 2fmrA8 ARG 3 H 0.09 0.17 0.07 -0.55 8.46 8.24 2fmrA8 ARG 3 HA -0.01 0.14 0.56 -0.75 4.34 4.28 2fmrA8 ARG 3 HB2 0.02 -0.04 0.03 -0.04 1.90 1.87 2fmrA8 ARG 3 HB3 -0.11 -0.00 0.10 -0.04 1.80 1.75 2fmrA8 ARG 3 HG2 -0.01 0.02 -0.00 -0.04 1.67 1.63 2fmrA8 ARG 3 HG3 0.02 -0.02 -0.09 -0.04 1.67 1.53 2fmrA8 ARG 3 HD2 0.03 0.06 -0.03 -0.04 3.22 3.23 2fmrA8 ARG 3 HD3 0.07 -0.02 0.01 -0.04 3.22 3.23 2fmrA8 PHE 4 H 0.23 0.27 -0.03 -0.55 8.34 8.26 2fmrA8 PHE 4 HA 0.10 0.21 0.94 -0.75 4.62 5.12 2fmrA8 PHE 4 HB2 0.06 -0.12 -0.11 -0.04 3.15 2.95 2fmrA8 PHE 4 HB3 0.05 -0.03 -0.25 -0.04 3.06 2.79 2fmrA8 PHE 4 HD2 0.01 0.03 -0.07 -0.04 7.28 7.21 2fmrA8 PHE 4 HE2 0.00 0.04 0.00 -0.04 7.38 7.39 2fmrA8 PHE 4 HZ 0.01 0.04 0.01 -0.04 7.32 7.33 2fmrA8 HIS 5 H 0.11 0.27 0.18 -0.55 8.41 8.43 2fmrA8 HIS 5 HA 0.13 0.12 0.78 -0.75 4.63 4.91 2fmrA8 HIS 5 HB2 0.08 0.12 0.18 -0.04 3.26 3.61 2fmrA8 HIS 5 HB3 0.29 0.02 -0.14 -0.04 3.20 3.32 2fmrA8 HIS 5 HD2 0.20 -0.01 -0.24 -0.04 6.97 6.87 2fmrA8 HIS 5 HE1 0.04 0.01 -0.03 -0.04 7.75 7.72 2fmrA8 GLU 6 H 0.12 0.33 0.33 -0.55 8.60 8.83 2fmrA8 GLU 6 HA 0.00 0.16 0.93 -0.75 4.29 4.63 2fmrA8 GLU 6 HB2 0.05 -0.06 -0.16 -0.04 2.09 1.87 2fmrA8 GLU 6 HB3 0.12 0.03 -0.01 -0.04 1.99 2.09 2fmrA8 GLU 6 HG2 0.09 0.09 -0.04 -0.04 2.34 2.44 2fmrA8 GLU 6 HG3 0.03 -0.02 0.15 -0.04 2.34 2.46 2fmrA8 GLN 7 H 0.08 0.19 0.22 -0.55 8.47 8.41 2fmrA8 GLN 7 HA -0.07 0.51 1.12 -0.75 4.36 5.17 2fmrA8 GLN 7 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 2fmrA8 GLN 7 HB3 -0.20 -0.04 0.05 -0.04 2.02 1.79 2fmrA8 GLN 7 HG2 0.15 -0.02 -0.13 -0.04 2.40 2.36 2fmrA8 GLN 7 HG3 0.17 0.07 -0.61 -0.04 2.39 1.97 2fmrA8 GLN 7 HE21 0.03 0.04 0.01 -0.04 6.97 7.00 2fmrA8 GLN 7 HE22 0.05 -0.01 0.10 -0.04 7.69 7.78 2fmrA8 PHE 8 H -0.25 0.35 0.28 -0.55 8.34 8.16 2fmrA8 PHE 8 HA -0.02 -0.03 0.53 -0.75 4.62 4.35 2fmrA8 PHE 8 HB2 -0.03 0.01 0.12 -0.04 3.15 3.21 2fmrA8 PHE 8 HB3 -0.02 0.15 -0.07 -0.04 3.06 3.07 2fmrA8 PHE 8 HD2 -0.03 0.04 -0.25 -0.04 7.28 6.99 2fmrA8 PHE 8 HE2 -0.07 0.00 -0.05 -0.04 7.38 7.22 2fmrA8 PHE 8 HZ -0.12 -0.02 0.01 -0.04 7.32 7.16 2fmrA8 ILE 9 H 0.06 0.09 0.19 -0.55 8.25 8.04 2fmrA8 ILE 9 HA -0.06 0.02 0.43 -0.75 4.18 3.81 2fmrA8 ILE 9 HB 0.01 -0.05 0.10 -0.04 1.89 1.91 2fmrA8 ILE 9 HG12 0.06 -0.04 0.12 -0.04 1.49 1.59 2fmrA8 ILE 9 HG13 0.06 -0.00 -0.21 -0.04 1.21 1.02 2fmrA8 ILE 9 HG23 0.01 0.09 0.19 -0.04 0.93 1.18 2fmrA8 ILE 9 HD13 0.02 0.00 0.00 -0.04 0.88 0.87 2fmrA8 VAL 10 H -0.02 0.15 -0.02 -0.55 8.24 7.80 2fmrA8 VAL 10 HA -0.01 0.13 0.66 -0.75 4.13 4.16 2fmrA8 VAL 10 HB -0.18 0.13 -0.07 -0.04 2.12 1.96 2fmrA8 VAL 10 HG13 -0.47 0.06 -0.07 -0.04 0.97 0.45 2fmrA8 VAL 10 HG23 0.01 -0.04 -0.05 -0.04 0.95 0.83 2fmrA8 ARG 11 H 0.00 0.18 -0.01 -0.55 8.46 8.09 2fmrA8 ARG 11 HA 0.00 0.07 0.36 -0.75 4.34 4.02 2fmrA8 ARG 11 HB2 0.00 0.11 0.10 -0.04 1.90 2.08 2fmrA8 ARG 11 HB3 0.00 -0.20 -0.03 -0.04 1.80 1.53 2fmrA8 ARG 11 HG2 0.00 0.02 0.04 -0.04 1.67 1.69 2fmrA8 ARG 11 HG3 0.01 0.01 0.09 -0.04 1.67 1.73 2fmrA8 ARG 11 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2fmrA8 ARG 11 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 2fmrA8 GLU 12 H 0.01 0.16 0.17 -0.55 8.60 8.39 2fmrA8 GLU 12 HA 0.01 0.15 0.40 -0.75 4.29 4.10 2fmrA8 GLU 12 HB2 0.01 0.04 0.16 -0.04 2.09 2.25 2fmrA8 GLU 12 HB3 0.01 -0.01 0.07 -0.04 1.99 2.01 2fmrA8 GLU 12 HG2 0.01 0.01 0.09 -0.04 2.34 2.42 2fmrA8 GLU 12 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2fmrA8 ASP 13 H 0.00 0.05 -0.20 -0.55 8.40 7.70 2fmrA8 ASP 13 HA 0.00 0.12 0.40 -0.75 4.63 4.39 2fmrA8 ASP 13 HB2 0.00 -0.05 0.07 -0.04 2.71 2.69 2fmrA8 ASP 13 HB3 -0.00 0.06 -0.10 -0.04 2.70 2.62 2fmrA8 LEU 14 H -0.01 0.09 -0.62 -0.55 8.37 7.30 2fmrA8 LEU 14 HA -0.01 0.14 0.76 -0.75 4.35 4.49 2fmrA8 LEU 14 HB2 -0.01 -0.10 0.01 -0.04 1.64 1.50 2fmrA8 LEU 14 HB3 -0.02 0.12 0.12 -0.04 1.64 1.82 2fmrA8 LEU 14 HG -0.01 0.06 -0.22 -0.04 1.64 1.43 2fmrA8 LEU 14 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.77 2fmrA8 LEU 14 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.85 2fmrA8 MET 15 H -0.01 0.30 -0.53 -0.55 8.47 7.67 2fmrA8 MET 15 HA -0.05 0.12 0.25 -0.75 4.52 4.10 2fmrA8 MET 15 HB2 0.00 0.30 0.16 -0.04 2.15 2.57 2fmrA8 MET 15 HB3 0.01 -0.13 -0.10 -0.04 2.03 1.77 2fmrA8 MET 15 HG2 0.03 0.09 -0.02 -0.04 2.63 2.68 2fmrA8 MET 15 HG3 0.03 -0.04 0.01 -0.04 2.56 2.52 2fmrA8 MET 15 HE3 0.20 0.01 -0.00 -0.04 2.10 2.26 2fmrA8 GLY 16 H -0.01 0.00 -0.30 -0.55 8.43 7.58 2fmrA8 GLY 16 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.66 2fmrA8 GLY 16 HA3 -0.03 0.25 0.80 -0.51 4.01 4.53 2fmrA8 LEU 17 H 0.00 0.07 -0.03 -0.55 8.37 7.87 2fmrA8 LEU 17 HA 0.01 0.14 0.77 -0.75 4.35 4.52 2fmrA8 LEU 17 HB2 0.02 0.01 -0.18 -0.04 1.64 1.45 2fmrA8 LEU 17 HB3 0.02 0.04 0.17 -0.04 1.64 1.83 2fmrA8 LEU 17 HG 0.02 -0.03 0.11 -0.04 1.64 1.69 2fmrA8 LEU 17 HD13 0.04 0.04 -0.11 -0.04 0.93 0.86 2fmrA8 LEU 17 HD23 0.02 0.01 0.03 -0.04 0.89 0.90 2fmrA8 ALA 18 H 0.00 0.08 -0.13 -0.55 8.40 7.81 2fmrA8 ALA 18 HA 0.00 0.26 0.86 -0.75 4.34 4.71 2fmrA8 ALA 18 HB3 0.00 0.02 0.05 -0.04 1.41 1.43 2fmrA8 ILE 19 H 0.00 0.02 -0.28 -0.55 8.25 7.44 2fmrA8 ILE 19 HA -0.01 -0.12 0.26 -0.75 4.18 3.56 2fmrA8 ILE 19 HB -0.00 0.20 0.02 -0.04 1.89 2.06 2fmrA8 ILE 19 HG12 -0.00 -0.03 -0.29 -0.04 1.49 1.12 2fmrA8 ILE 19 HG13 -0.01 0.05 -0.08 -0.04 1.21 1.12 2fmrA8 ILE 19 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.77 2fmrA8 ILE 19 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 2fmrA8 GLY 20 H 0.00 -0.06 -0.13 -0.55 8.43 7.69 2fmrA8 GLY 20 HA2 0.01 0.17 0.34 -0.51 4.01 4.02 2fmrA8 GLY 20 HA3 0.01 -0.04 0.30 -0.51 4.01 3.76 2fmrA8 THR 21 H 0.02 0.21 -0.06 -0.55 8.28 7.90 2fmrA8 THR 21 HA 0.07 0.19 0.87 -0.75 4.39 4.76 2fmrA8 THR 21 HB 0.03 0.05 0.18 -0.04 4.32 4.54 2fmrA8 THR 21 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 2fmrA8 HIS 22 H 0.07 0.16 -0.16 -0.55 8.41 7.93 2fmrA8 HIS 22 HA -0.01 -0.06 0.32 -0.75 4.63 4.13 2fmrA8 HIS 22 HB2 -0.01 0.06 -0.40 -0.04 3.26 2.87 2fmrA8 HIS 22 HB3 -0.01 0.03 0.17 -0.04 3.20 3.35 2fmrA8 HIS 22 HD2 -0.01 0.01 -0.02 -0.04 6.97 6.91 2fmrA8 HIS 22 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 2fmrA8 GLY 23 H -0.05 0.00 -0.06 -0.55 8.43 7.77 2fmrA8 GLY 23 HA2 -0.01 -0.07 0.36 -0.51 4.01 3.79 2fmrA8 GLY 23 HA3 0.01 0.26 0.61 -0.51 4.01 4.38 2fmrA8 ALA 24 H 0.00 0.12 0.13 -0.55 8.40 8.10 2fmrA8 ALA 24 HA 0.01 0.12 0.63 -0.75 4.34 4.34 2fmrA8 ALA 24 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2fmrA8 ASN 25 H 0.02 0.19 0.18 -0.55 8.53 8.38 2fmrA8 ASN 25 HA 0.01 0.12 0.41 -0.75 4.76 4.55 2fmrA8 ASN 25 HB2 0.04 -0.01 0.10 -0.04 2.88 2.97 2fmrA8 ASN 25 HB3 0.07 0.24 -0.01 -0.04 2.79 3.05 2fmrA8 ASN 25 HD21 0.02 0.02 0.10 -0.04 7.03 7.13 2fmrA8 ASN 25 HD22 0.01 -0.03 0.07 -0.04 7.74 7.75 2fmrA8 ILE 26 H 0.05 0.10 -0.13 -0.55 8.25 7.71 2fmrA8 ILE 26 HA 0.12 0.13 0.33 -0.75 4.18 4.00 2fmrA8 ILE 26 HB 0.07 -0.05 -0.00 -0.04 1.89 1.87 2fmrA8 ILE 26 HG12 0.17 0.10 0.05 -0.04 1.49 1.76 2fmrA8 ILE 26 HG13 0.06 -0.07 0.09 -0.04 1.21 1.25 2fmrA8 ILE 26 HG23 0.15 0.02 -0.02 -0.04 0.93 1.04 2fmrA8 ILE 26 HD13 0.05 -0.05 0.13 -0.04 0.88 0.97 2fmrA8 GLN 27 H 0.04 0.11 -0.61 -0.55 8.47 7.46 2fmrA8 GLN 27 HA 0.04 0.14 0.56 -0.75 4.36 4.35 2fmrA8 GLN 27 HB2 0.01 0.12 0.12 -0.04 2.15 2.36 2fmrA8 GLN 27 HB3 0.01 0.04 0.01 -0.04 2.02 2.05 2fmrA8 GLN 27 HG2 0.03 -0.11 -0.01 -0.04 2.40 2.27 2fmrA8 GLN 27 HG3 0.01 -0.06 0.05 -0.04 2.39 2.35 2fmrA8 GLN 27 HE21 0.04 -0.05 -0.08 -0.04 6.97 6.83 2fmrA8 GLN 27 HE22 0.03 0.06 -0.05 -0.04 7.69 7.69 2fmrA8 GLN 28 H 0.01 0.44 0.02 -0.55 8.47 8.39 2fmrA8 GLN 28 HA -0.04 0.05 0.38 -0.75 4.36 4.00 2fmrA8 GLN 28 HB2 -0.06 0.01 0.16 -0.04 2.15 2.22 2fmrA8 GLN 28 HB3 -0.21 0.01 -0.01 -0.04 2.02 1.77 2fmrA8 GLN 28 HG2 -0.06 -0.02 -0.02 -0.04 2.40 2.25 2fmrA8 GLN 28 HG3 -0.04 0.14 -0.16 -0.04 2.39 2.29 2fmrA8 GLN 28 HE21 -0.04 0.08 -0.05 -0.04 6.97 6.92 2fmrA8 GLN 28 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.56 2fmrA8 ALA 29 H 0.07 0.74 -0.04 -0.55 8.40 8.61 2fmrA8 ALA 29 HA 0.21 0.02 0.37 -0.75 4.34 4.19 2fmrA8 ALA 29 HB3 0.17 0.03 0.02 -0.04 1.41 1.59 2fmrA8 ARG 30 H 0.08 0.21 -0.50 -0.55 8.46 7.70 2fmrA8 ARG 30 HA 0.08 -0.01 0.37 -0.75 4.34 4.02 2fmrA8 ARG 30 HB2 0.07 0.12 0.20 -0.04 1.90 2.25 2fmrA8 ARG 30 HB3 0.05 0.04 0.18 -0.04 1.80 2.03 2fmrA8 ARG 30 HG2 0.05 0.05 -0.13 -0.04 1.67 1.60 2fmrA8 ARG 30 HG3 0.06 -0.06 0.02 -0.04 1.67 1.65 2fmrA8 ARG 30 HD2 0.05 -0.01 0.02 -0.04 3.22 3.24 2fmrA8 ARG 30 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 2fmrA8 LYS 31 H 0.04 0.40 -0.35 -0.55 8.42 7.96 2fmrA8 LYS 31 HA 0.03 -0.01 0.40 -0.75 4.32 3.99 2fmrA8 LYS 31 HB2 0.01 0.14 0.17 -0.04 1.87 2.15 2fmrA8 LYS 31 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.69 2fmrA8 LYS 31 HG2 0.01 -0.01 0.08 -0.04 1.46 1.50 2fmrA8 LYS 31 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 2fmrA8 LYS 31 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2fmrA8 LYS 31 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 2fmrA8 LYS 31 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2fmrA8 LYS 31 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2fmrA8 VAL 32 H 0.06 0.22 -0.52 -0.55 8.24 7.45 2fmrA8 VAL 32 HA 0.06 -0.00 0.34 -0.75 4.13 3.77 2fmrA8 VAL 32 HB 0.10 0.15 0.08 -0.04 2.12 2.41 2fmrA8 VAL 32 HG13 0.09 -0.03 -0.16 -0.04 0.97 0.83 2fmrA8 VAL 32 HG23 0.18 0.01 0.06 -0.04 0.95 1.16 2fmrA8 PRO 33 HA 0.04 0.17 0.49 -0.51 4.44 4.63 2fmrA8 PRO 33 HB2 0.03 -0.03 0.17 -0.04 2.28 2.41 2fmrA8 PRO 33 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 2fmrA8 PRO 33 HG2 0.03 -0.04 0.15 -0.04 2.03 2.13 2fmrA8 PRO 33 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 2fmrA8 PRO 33 HD2 0.06 0.02 0.13 -0.04 3.68 3.85 2fmrA8 PRO 33 HD3 0.04 0.18 0.20 -0.04 3.65 4.03 2fmrA8 GLY 34 H 0.05 0.52 0.10 -0.55 8.43 8.55 2fmrA8 GLY 34 HA2 0.05 0.03 0.35 -0.51 4.01 3.93 2fmrA8 GLY 34 HA3 0.05 -0.05 0.30 -0.51 4.01 3.80 2fmrA8 VAL 35 H 0.07 0.28 -0.03 -0.55 8.24 8.02 2fmrA8 VAL 35 HA 0.10 -0.08 0.37 -0.75 4.13 3.77 2fmrA8 VAL 35 HB 0.08 0.23 0.10 -0.04 2.12 2.49 2fmrA8 VAL 35 HG13 0.10 -0.04 -0.27 -0.04 0.97 0.72 2fmrA8 VAL 35 HG23 0.09 -0.03 -0.12 -0.04 0.95 0.85 2fmrA8 THR 36 H 0.12 0.60 0.72 -0.55 8.28 9.18 2fmrA8 THR 36 HA 0.06 0.07 0.58 -0.75 4.39 4.36 2fmrA8 THR 36 HB 0.05 -0.07 0.02 -0.04 4.32 4.28 2fmrA8 THR 36 HG23 0.06 -0.01 0.05 -0.04 1.22 1.28 2fmrA8 ALA 37 H 0.16 0.38 0.18 -0.55 8.40 8.57 2fmrA8 ALA 37 HA 0.09 0.12 0.54 -0.75 4.34 4.33 2fmrA8 ALA 37 HB3 0.12 -0.01 -0.11 -0.04 1.41 1.37 2fmrA8 ILE 38 H 0.08 0.23 0.15 -0.55 8.25 8.17 2fmrA8 ILE 38 HA 0.02 0.14 1.10 -0.75 4.18 4.67 2fmrA8 ILE 38 HB 0.09 -0.00 -0.03 -0.04 1.89 1.90 2fmrA8 ILE 38 HG12 0.17 -0.05 -0.06 -0.04 1.49 1.51 2fmrA8 ILE 38 HG13 0.07 0.14 0.15 -0.04 1.21 1.53 2fmrA8 ILE 38 HG23 0.07 0.01 0.09 -0.04 0.93 1.06 2fmrA8 ILE 38 HD13 0.19 -0.00 -0.02 -0.04 0.88 1.01 2fmrA8 ASP 39 H -0.14 0.62 0.34 -0.55 8.40 8.66 2fmrA8 ASP 39 HA -0.19 0.10 0.58 -0.75 4.63 4.37 2fmrA8 ASP 39 HB2 0.08 -0.03 -0.34 -0.04 2.71 2.38 2fmrA8 ASP 39 HB3 -0.00 0.05 0.10 -0.04 2.70 2.81 2fmrA8 LEU 40 H -0.18 0.22 0.21 -0.55 8.37 8.07 2fmrA8 LEU 40 HA -0.25 -0.13 0.78 -0.75 4.35 4.00 2fmrA8 LEU 40 HB2 -0.33 0.28 0.40 -0.04 1.64 1.94 2fmrA8 LEU 40 HB3 -1.38 0.05 -0.17 -0.04 1.64 0.10 2fmrA8 LEU 40 HG -0.08 -0.00 -0.22 -0.04 1.64 1.29 2fmrA8 LEU 40 HD13 0.06 0.01 -0.06 -0.04 0.93 0.91 2fmrA8 LEU 40 HD23 -0.16 -0.03 -0.09 -0.04 0.89 0.56 2fmrA8 ASP 41 H -0.01 0.78 0.36 -0.55 8.40 8.99 2fmrA8 ASP 41 HA 0.02 0.21 0.97 -0.75 4.63 5.07 2fmrA8 ASP 41 HB2 0.26 0.06 -0.05 -0.04 2.71 2.93 2fmrA8 ASP 41 HB3 0.09 -0.23 -0.03 -0.04 2.70 2.48 2fmrA8 GLU 42 H 0.00 0.25 0.06 -0.55 8.60 8.37 2fmrA8 GLU 42 HA 0.01 0.17 0.76 -0.75 4.29 4.48 2fmrA8 GLU 42 HB2 -0.00 0.02 0.20 -0.04 2.09 2.27 2fmrA8 GLU 42 HB3 0.00 0.05 0.17 -0.04 1.99 2.17 2fmrA8 GLU 42 HG2 -0.00 0.03 -0.13 -0.04 2.34 2.19 2fmrA8 GLU 42 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.24 2fmrA8 ASP 43 H 0.02 0.10 -0.47 -0.55 8.40 7.50 2fmrA8 ASP 43 HA 0.01 0.25 0.78 -0.75 4.63 4.91 2fmrA8 ASP 43 HB2 0.01 -0.02 -0.24 -0.04 2.71 2.42 2fmrA8 ASP 43 HB3 0.02 -0.09 0.04 -0.04 2.70 2.63 2fmrA8 THR 44 H 0.03 0.10 0.00 -0.55 8.28 7.86 2fmrA8 THR 44 HA 0.02 0.26 0.81 -0.75 4.39 4.72 2fmrA8 THR 44 HB 0.02 0.02 -0.01 -0.04 4.32 4.31 2fmrA8 THR 44 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.11 2fmrA8 CYS 45 H 0.02 -0.00 -0.38 -0.55 8.50 7.59 2fmrA8 CYS 45 HA 0.02 0.09 0.40 -0.75 4.58 4.35 2fmrA8 CYS 45 HB2 0.02 0.01 -0.05 -0.04 2.97 2.90 2fmrA8 CYS 45 HB3 0.01 0.12 -0.00 -0.04 2.97 3.06 2fmrA8 THR 46 H 0.01 0.28 0.21 -0.55 8.28 8.23 2fmrA8 THR 46 HA -0.07 0.12 0.61 -0.75 4.39 4.30 2fmrA8 THR 46 HB -0.05 -0.08 -0.15 -0.04 4.32 4.01 2fmrA8 THR 46 HG23 -0.21 -0.01 -0.06 -0.04 1.22 0.91 2fmrA8 PHE 47 H -0.28 0.24 0.05 -0.55 8.34 7.79 2fmrA8 PHE 47 HA -0.23 0.03 1.11 -0.75 4.62 4.78 2fmrA8 PHE 47 HB2 -0.75 0.16 0.11 -0.04 3.15 2.64 2fmrA8 PHE 47 HB3 -1.01 0.01 0.05 -0.04 3.06 2.06 2fmrA8 PHE 47 HD2 -0.17 -0.06 -0.09 -0.04 7.28 6.91 2fmrA8 PHE 47 HE2 -0.02 -0.05 -0.03 -0.04 7.38 7.23 2fmrA8 PHE 47 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.19 2fmrA8 HIS 48 H -0.35 0.48 0.37 -0.55 8.41 8.36 2fmrA8 HIS 48 HA -0.13 0.31 1.07 -0.75 4.63 5.12 2fmrA8 HIS 48 HB2 -0.25 -0.04 -0.16 -0.04 3.26 2.76 2fmrA8 HIS 48 HB3 -0.52 0.04 -0.12 -0.04 3.20 2.55 2fmrA8 HIS 48 HD2 -0.09 -0.11 -0.51 -0.04 6.97 6.22 2fmrA8 HIS 48 HE1 0.06 0.01 -0.15 -0.04 7.75 7.62 2fmrA8 ILE 49 H -0.13 0.41 0.31 -0.55 8.25 8.29 2fmrA8 ILE 49 HA -0.17 0.17 1.05 -0.75 4.18 4.48 2fmrA8 ILE 49 HB 0.07 -0.14 0.16 -0.04 1.89 1.95 2fmrA8 ILE 49 HG12 0.18 0.07 -0.22 -0.04 1.49 1.48 2fmrA8 ILE 49 HG13 0.25 0.01 -0.14 -0.04 1.21 1.29 2fmrA8 ILE 49 HG23 0.08 0.00 -0.06 -0.04 0.93 0.92 2fmrA8 ILE 49 HD13 0.21 0.02 -0.17 -0.04 0.88 0.91 2fmrA8 TYR 50 H -0.03 0.58 0.28 -0.55 8.29 8.58 2fmrA8 TYR 50 HA 0.15 0.25 1.13 -0.75 4.56 5.33 2fmrA8 TYR 50 HB2 0.04 -0.03 0.26 -0.04 3.06 3.29 2fmrA8 TYR 50 HB3 0.04 0.05 0.06 -0.04 2.98 3.08 2fmrA8 TYR 50 HD2 -0.00 0.07 -0.14 -0.04 7.15 7.04 2fmrA8 TYR 50 HE2 -0.13 -0.01 -0.18 -0.04 6.85 6.49 2fmrA8 GLY 51 H 0.22 0.53 0.28 -0.55 8.43 8.91 2fmrA8 GLY 51 HA2 0.13 0.22 1.06 -0.51 4.01 4.91 2fmrA8 GLY 51 HA3 0.12 -0.10 0.10 -0.51 4.01 3.62 2fmrA8 GLU 52 H 0.10 0.42 0.15 -0.55 8.60 8.72 2fmrA8 GLU 52 HA 0.17 0.03 0.98 -0.75 4.29 4.72 2fmrA8 GLU 52 HB2 0.09 -0.04 0.28 -0.04 2.09 2.37 2fmrA8 GLU 52 HB3 0.09 0.23 0.13 -0.04 1.99 2.40 2fmrA8 GLU 52 HG2 0.07 0.18 0.16 -0.04 2.34 2.70 2fmrA8 GLU 52 HG3 0.07 -0.09 0.13 -0.04 2.34 2.40 2fmrA8 ASP 53 H 0.13 0.18 -0.37 -0.55 8.40 7.79 2fmrA8 ASP 53 HA -0.02 0.13 0.50 -0.75 4.63 4.49 2fmrA8 ASP 53 HB2 0.02 0.09 -0.30 -0.04 2.71 2.48 2fmrA8 ASP 53 HB3 -0.04 -0.33 0.07 -0.04 2.70 2.35 2fmrA8 GLN 54 H -0.66 0.30 0.11 -0.55 8.47 7.68 2fmrA8 GLN 54 HA -0.58 0.09 0.34 -0.75 4.36 3.45 2fmrA8 GLN 54 HB2 -0.54 0.08 0.06 -0.04 2.15 1.70 2fmrA8 GLN 54 HB3 -2.09 0.06 0.11 -0.04 2.02 0.06 2fmrA8 GLN 54 HG2 -0.42 -0.04 0.09 -0.04 2.40 1.99 2fmrA8 GLN 54 HG3 -0.28 0.04 -0.18 -0.04 2.39 1.94 2fmrA8 GLN 54 HE21 -0.28 -0.02 0.02 -0.04 6.97 6.65 2fmrA8 GLN 54 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 2fmrA8 ASP 55 H -0.20 0.04 -0.41 -0.55 8.40 7.29 2fmrA8 ASP 55 HA -0.12 0.16 0.48 -0.75 4.63 4.41 2fmrA8 ASP 55 HB2 -0.09 -0.05 0.06 -0.04 2.71 2.59 2fmrA8 ASP 55 HB3 -0.06 0.09 -0.10 -0.04 2.70 2.60 2fmrA8 ALA 56 H -0.07 0.10 -0.26 -0.55 8.40 7.63 2fmrA8 ALA 56 HA -0.01 0.18 0.54 -0.75 4.34 4.30 2fmrA8 ALA 56 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 2fmrA8 VAL 57 H -0.03 0.76 0.03 -0.55 8.24 8.45 2fmrA8 VAL 57 HA 0.04 0.07 0.27 -0.75 4.13 3.75 2fmrA8 VAL 57 HB -0.01 0.04 -0.13 -0.04 2.12 1.99 2fmrA8 VAL 57 HG13 0.09 0.02 -0.20 -0.04 0.97 0.84 2fmrA8 VAL 57 HG23 0.11 -0.00 -0.26 -0.04 0.95 0.76 2fmrA8 LYS 58 H -0.08 0.24 -0.59 -0.55 8.42 7.43 2fmrA8 LYS 58 HA -0.09 0.08 0.46 -0.75 4.32 4.02 2fmrA8 LYS 58 HB2 -0.11 0.18 0.14 -0.04 1.87 2.03 2fmrA8 LYS 58 HB3 -0.11 -0.02 -0.05 -0.04 1.79 1.58 2fmrA8 LYS 58 HG2 -0.09 -0.04 0.00 -0.04 1.46 1.30 2fmrA8 LYS 58 HG3 -0.09 -0.02 0.02 -0.04 1.46 1.32 2fmrA8 LYS 58 HD2 -0.09 -0.03 0.06 -0.04 1.69 1.58 2fmrA8 LYS 58 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.55 2fmrA8 LYS 58 HE2 -0.06 -0.00 -0.00 -0.04 2.99 2.88 2fmrA8 LYS 58 HE3 -0.07 -0.00 -0.00 -0.04 2.99 2.87 2fmrA8 LYS 59 H -0.10 0.20 -0.44 -0.55 8.42 7.53 2fmrA8 LYS 59 HA -0.34 0.05 0.45 -0.75 4.32 3.72 2fmrA8 LYS 59 HB2 -0.07 0.11 0.26 -0.04 1.87 2.13 2fmrA8 LYS 59 HB3 -0.08 -0.00 -0.04 -0.04 1.79 1.63 2fmrA8 LYS 59 HG2 -0.15 -0.03 0.03 -0.04 1.46 1.27 2fmrA8 LYS 59 HG3 -0.15 -0.04 0.03 -0.04 1.46 1.26 2fmrA8 LYS 59 HD2 -0.05 0.18 0.02 -0.04 1.69 1.80 2fmrA8 LYS 59 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2fmrA8 LYS 59 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2fmrA8 LYS 59 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.88 2fmrA8 ALA 60 H -0.05 0.46 -0.29 -0.55 8.40 7.97 2fmrA8 ALA 60 HA 0.14 0.06 0.40 -0.75 4.34 4.18 2fmrA8 ALA 60 HB3 0.08 0.05 -0.02 -0.04 1.41 1.48 2fmrA8 ARG 61 H -0.09 0.27 -0.44 -0.55 8.46 7.66 2fmrA8 ARG 61 HA -0.13 0.10 0.34 -0.75 4.34 3.89 2fmrA8 ARG 61 HB2 -0.08 0.06 0.06 -0.04 1.90 1.90 2fmrA8 ARG 61 HB3 -0.17 0.09 0.04 -0.04 1.80 1.72 2fmrA8 ARG 61 HG2 -0.69 0.04 -0.09 -0.04 1.67 0.89 2fmrA8 ARG 61 HG3 -0.29 -0.02 -0.09 -0.04 1.67 1.22 2fmrA8 ARG 61 HD2 -0.22 0.03 -0.21 -0.04 3.22 2.77 2fmrA8 ARG 61 HD3 -0.38 -0.01 -0.19 -0.04 3.22 2.61 2fmrA8 SER 62 H -0.26 0.42 -0.24 -0.55 8.46 7.83 2fmrA8 SER 62 HA -0.20 0.01 0.30 -0.75 4.49 3.84 2fmrA8 SER 62 HB2 -0.42 0.11 0.16 -0.04 3.95 3.76 2fmrA8 SER 62 HB3 -0.51 0.01 -0.07 -0.04 3.93 3.31 2fmrA8 PHE 63 H -0.25 0.25 -0.68 -0.55 8.34 7.11 2fmrA8 PHE 63 HA -0.03 0.08 0.61 -0.75 4.62 4.52 2fmrA8 PHE 63 HB2 -0.00 0.13 0.06 -0.04 3.15 3.29 2fmrA8 PHE 63 HB3 -0.00 -0.11 0.04 -0.04 3.06 2.95 2fmrA8 PHE 63 HD2 -0.01 -0.02 -0.10 -0.04 7.28 7.11 2fmrA8 PHE 63 HE2 -0.01 -0.03 -0.08 -0.04 7.38 7.22 2fmrA8 PHE 63 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.19 2fmrA8 LEU 64 H 0.00 0.29 -0.32 -0.55 8.37 7.79 2fmrA8 LEU 64 HA 0.05 0.00 0.66 -0.75 4.35 4.31 2fmrA8 LEU 64 HB2 0.06 0.05 0.13 -0.04 1.64 1.84 2fmrA8 LEU 64 HB3 0.22 -0.02 0.17 -0.04 1.64 1.97 2fmrA8 LEU 64 HG 0.14 -0.03 -0.21 -0.04 1.64 1.50 2fmrA8 LEU 64 HD13 0.21 0.00 -0.13 -0.04 0.93 0.97 2fmrA8 LEU 64 HD23 0.10 -0.04 -0.21 -0.04 0.89 0.70 2fmrA8 GLU 65 H -0.04 0.15 -0.88 -0.55 8.60 7.28 2fmrA8 GLU 65 HA -0.20 0.19 0.61 -0.75 4.29 4.15 2fmrA8 GLU 65 HB2 -0.09 0.19 -0.01 -0.04 2.09 2.14 2fmrA8 GLU 65 HB3 -0.10 -0.08 0.02 -0.04 1.99 1.79 2fmrA8 GLU 65 HG2 -0.35 0.03 -0.20 -0.04 2.34 1.78 2fmrA8 GLU 65 HG3 -0.21 0.06 -0.19 -0.04 2.34 1.96