============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 10 0.840 -7.987 8.912 -9.992 -99.200 -91.000 PHE 14 1.000 -6.763 5.600 -13.229 -99.200 -91.000 TYR 26 0.840 -16.828 22.785 -16.458 -99.200 -91.000 HIS 35 0.900 -4.121 27.905 -9.637 -99.200 -91.000 PHE 41 1.000 -7.850 14.358 -0.524 -99.200 -91.000 TYR 51 0.840 -19.423 6.537 -5.036 -99.200 -91.000 PHE 63 1.000 -14.995 18.833 -6.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2orcA4 MET 1 HA -0.00 -0.06 0.14 -0.75 4.52 3.84 2orcA4 MET 1 HB2 -0.00 0.01 0.06 -0.04 2.15 2.18 2orcA4 MET 1 HB3 -0.00 0.01 0.13 -0.04 2.03 2.12 2orcA4 MET 1 HG2 0.01 0.01 0.03 -0.04 2.63 2.64 2orcA4 MET 1 HG3 0.01 -0.05 -0.04 -0.04 2.56 2.44 2orcA4 MET 1 HE3 0.01 0.01 -0.00 -0.04 2.10 2.07 2orcA4 GLU 2 H -0.02 0.19 -0.05 -0.55 8.60 8.18 2orcA4 GLU 2 HA 0.00 -0.01 0.47 -0.75 4.29 4.00 2orcA4 GLU 2 HB2 -0.03 -0.08 0.02 -0.04 2.09 1.95 2orcA4 GLU 2 HB3 -0.01 0.07 0.06 -0.04 1.99 2.07 2orcA4 GLU 2 HG2 -0.02 0.19 -0.67 -0.04 2.34 1.80 2orcA4 GLU 2 HG3 -0.02 -0.01 -0.15 -0.04 2.34 2.12 2orcA4 GLN 3 H -0.02 0.13 -0.11 -0.55 8.47 7.92 2orcA4 GLN 3 HA -0.06 0.22 0.70 -0.75 4.36 4.47 2orcA4 GLN 3 HB2 -0.06 -0.01 -0.00 -0.04 2.15 2.03 2orcA4 GLN 3 HB3 -0.11 0.04 0.22 -0.04 2.02 2.14 2orcA4 GLN 3 HG2 -0.03 -0.08 -0.25 -0.04 2.40 2.00 2orcA4 GLN 3 HG3 -0.03 0.07 -0.04 -0.04 2.39 2.35 2orcA4 GLN 3 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.88 2orcA4 GLN 3 HE22 0.00 0.01 -0.01 -0.04 7.69 7.64 2orcA4 ARG 4 H -0.06 0.30 -0.44 -0.55 8.46 7.70 2orcA4 ARG 4 HA -0.02 0.29 -0.17 -0.75 4.34 3.69 2orcA4 ARG 4 HB2 -0.02 0.03 -0.04 -0.04 1.90 1.83 2orcA4 ARG 4 HB3 0.01 -0.05 -0.16 -0.04 1.80 1.56 2orcA4 ARG 4 HG2 -0.13 0.03 -0.04 -0.04 1.67 1.49 2orcA4 ARG 4 HG3 -0.07 -0.05 -0.12 -0.04 1.67 1.40 2orcA4 ARG 4 HD2 -0.11 -0.06 0.01 -0.04 3.22 3.03 2orcA4 ARG 4 HD3 -0.26 0.00 0.11 -0.04 3.22 3.04 2orcA4 ILE 5 H -0.17 0.57 0.37 -0.55 8.25 8.47 2orcA4 ILE 5 HA 0.00 0.12 0.59 -0.75 4.18 4.14 2orcA4 ILE 5 HB -0.76 0.09 0.11 -0.04 1.89 1.29 2orcA4 ILE 5 HG12 -0.23 -0.06 -0.16 -0.04 1.49 0.99 2orcA4 ILE 5 HG13 -0.47 0.31 0.23 -0.04 1.21 1.24 2orcA4 ILE 5 HG23 -0.03 -0.03 0.09 -0.04 0.93 0.92 2orcA4 ILE 5 HD13 -0.82 -0.01 0.04 -0.04 0.88 0.05 2orcA4 THR 6 H 0.11 0.03 0.13 -0.55 8.28 8.00 2orcA4 THR 6 HA -0.02 0.38 0.64 -0.75 4.39 4.63 2orcA4 THR 6 HB 0.07 -0.37 -0.02 -0.04 4.32 3.96 2orcA4 THR 6 HG23 -0.09 0.09 0.13 -0.04 1.22 1.30 2orcA4 LEU 7 H -0.04 0.14 0.10 -0.55 8.37 8.02 2orcA4 LEU 7 HA 0.13 0.25 0.56 -0.75 4.35 4.54 2orcA4 LEU 7 HB2 -0.03 -0.07 0.09 -0.04 1.64 1.59 2orcA4 LEU 7 HB3 0.07 0.02 -0.07 -0.04 1.64 1.62 2orcA4 LEU 7 HG 0.25 0.07 -0.12 -0.04 1.64 1.80 2orcA4 LEU 7 HD13 0.10 0.03 -0.42 -0.04 0.93 0.61 2orcA4 LEU 7 HD23 -0.20 0.01 -0.13 -0.04 0.89 0.54 2orcA4 LYS 8 H 0.01 0.02 0.06 -0.55 8.42 7.95 2orcA4 LYS 8 HA 0.02 0.19 0.58 -0.75 4.32 4.35 2orcA4 LYS 8 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 2orcA4 LYS 8 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 2orcA4 LYS 8 HG2 0.00 0.00 -0.01 -0.04 1.46 1.41 2orcA4 LYS 8 HG3 -0.02 0.04 -0.04 -0.04 1.46 1.40 2orcA4 LYS 8 HD2 -0.03 0.05 -0.05 -0.04 1.69 1.62 2orcA4 LYS 8 HD3 0.00 -0.01 -0.18 -0.04 1.68 1.45 2orcA4 LYS 8 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.90 2orcA4 LYS 8 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.84 2orcA4 ASP 9 H 0.03 0.11 0.05 -0.55 8.40 8.05 2orcA4 ASP 9 HA 0.06 0.12 0.31 -0.75 4.63 4.37 2orcA4 ASP 9 HB2 0.07 -0.09 0.17 -0.04 2.71 2.81 2orcA4 ASP 9 HB3 0.11 0.07 -0.01 -0.04 2.70 2.83 2orcA4 TYR 10 H 0.20 -0.05 -0.55 -0.55 8.29 7.33 2orcA4 TYR 10 HA 0.06 0.06 0.33 -0.75 4.56 4.27 2orcA4 TYR 10 HB2 0.02 -0.20 0.09 -0.04 3.06 2.92 2orcA4 TYR 10 HB3 0.00 0.10 -0.12 -0.04 2.98 2.92 2orcA4 TYR 10 HD2 -0.02 0.02 0.02 -0.04 7.15 7.14 2orcA4 TYR 10 HE2 -0.49 0.04 -0.05 -0.04 6.85 6.31 2orcA4 ALA 11 H 0.07 0.18 -0.57 -0.55 8.40 7.53 2orcA4 ALA 11 HA -0.17 -0.07 0.23 -0.75 4.34 3.57 2orcA4 ALA 11 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2orcA4 MET 12 H 0.05 0.41 -0.88 -0.55 8.47 7.50 2orcA4 MET 12 HA 0.02 -0.02 0.37 -0.75 4.52 4.13 2orcA4 MET 12 HB2 0.04 -0.08 0.04 -0.04 2.15 2.11 2orcA4 MET 12 HB3 0.07 0.14 0.18 -0.04 2.03 2.38 2orcA4 MET 12 HG2 0.03 -0.04 -0.03 -0.04 2.63 2.55 2orcA4 MET 12 HG3 0.03 0.04 -0.14 -0.04 2.56 2.44 2orcA4 MET 12 HE3 0.00 0.01 0.02 -0.04 2.10 2.10 2orcA4 ARG 13 H 0.14 0.33 0.08 -0.55 8.46 8.45 2orcA4 ARG 13 HA 0.06 0.01 0.39 -0.75 4.34 4.05 2orcA4 ARG 13 HB2 0.30 0.01 0.20 -0.04 1.90 2.36 2orcA4 ARG 13 HB3 0.40 -0.00 0.00 -0.04 1.80 2.15 2orcA4 ARG 13 HG2 0.16 -0.03 0.04 -0.04 1.67 1.80 2orcA4 ARG 13 HG3 0.09 0.02 0.08 -0.04 1.67 1.82 2orcA4 ARG 13 HD2 0.09 -0.03 -0.02 -0.04 3.22 3.22 2orcA4 ARG 13 HD3 0.13 -0.04 0.01 -0.04 3.22 3.28 2orcA4 PHE 14 H 0.12 0.25 -0.70 -0.55 8.34 7.47 2orcA4 PHE 14 HA -0.08 0.17 0.87 -0.75 4.62 4.83 2orcA4 PHE 14 HB2 -0.55 0.05 -0.01 -0.04 3.15 2.61 2orcA4 PHE 14 HB3 -0.27 -0.08 0.03 -0.04 3.06 2.70 2orcA4 PHE 14 HD2 -0.02 -0.07 -0.21 -0.04 7.28 6.93 2orcA4 PHE 14 HE2 0.12 -0.01 -0.04 -0.04 7.38 7.40 2orcA4 PHE 14 HZ 0.10 -0.01 -0.01 -0.04 7.32 7.36 2orcA4 GLY 15 H -0.01 0.01 0.18 -0.55 8.43 8.05 2orcA4 GLY 15 HA2 -0.01 0.15 0.51 -0.51 4.01 4.15 2orcA4 GLY 15 HA3 -0.00 -0.00 0.47 -0.51 4.01 3.96 2orcA4 GLN 16 H -0.01 0.27 0.18 -0.55 8.47 8.37 2orcA4 GLN 16 HA -0.01 0.10 0.47 -0.75 4.36 4.17 2orcA4 GLN 16 HB2 0.00 0.06 0.19 -0.04 2.15 2.36 2orcA4 GLN 16 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 2orcA4 GLN 16 HG2 0.00 0.04 0.03 -0.04 2.40 2.43 2orcA4 GLN 16 HG3 0.01 0.02 0.01 -0.04 2.39 2.39 2orcA4 GLN 16 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 2orcA4 GLN 16 HE22 0.04 -0.02 0.02 -0.04 7.69 7.69 2orcA4 THR 17 H -0.00 0.13 -0.17 -0.55 8.28 7.69 2orcA4 THR 17 HA 0.01 0.09 0.48 -0.75 4.39 4.21 2orcA4 THR 17 HB 0.00 0.05 -0.00 -0.04 4.32 4.33 2orcA4 THR 17 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 2orcA4 LYS 18 H -0.01 0.14 -0.55 -0.55 8.42 7.44 2orcA4 LYS 18 HA 0.00 0.13 0.50 -0.75 4.32 4.20 2orcA4 LYS 18 HB2 -0.00 0.06 0.14 -0.04 1.87 2.03 2orcA4 LYS 18 HB3 -0.00 0.05 -0.04 -0.04 1.79 1.75 2orcA4 LYS 18 HG2 0.03 -0.06 -0.10 -0.04 1.46 1.28 2orcA4 LYS 18 HG3 0.07 0.10 -0.15 -0.04 1.46 1.44 2orcA4 LYS 18 HD2 0.13 0.02 -0.04 -0.04 1.69 1.75 2orcA4 LYS 18 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 2orcA4 LYS 18 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 2orcA4 LYS 18 HE3 0.18 0.03 -0.03 -0.04 2.99 3.13 2orcA4 THR 19 H -0.09 0.51 0.08 -0.55 8.28 8.23 2orcA4 THR 19 HA -0.07 0.09 0.37 -0.75 4.39 4.02 2orcA4 THR 19 HB -0.04 0.05 0.16 -0.04 4.32 4.44 2orcA4 THR 19 HG23 0.09 -0.01 0.05 -0.04 1.22 1.32 2orcA4 ALA 20 H -0.02 0.14 -0.66 -0.55 8.40 7.32 2orcA4 ALA 20 HA -0.02 0.11 0.50 -0.75 4.34 4.18 2orcA4 ALA 20 HB3 0.01 0.07 0.02 -0.04 1.41 1.48 2orcA4 LYS 21 H -0.01 0.26 -0.35 -0.55 8.42 7.76 2orcA4 LYS 21 HA -0.01 0.04 0.50 -0.75 4.32 4.10 2orcA4 LYS 21 HB2 -0.00 0.19 0.32 -0.04 1.87 2.33 2orcA4 LYS 21 HB3 -0.00 -0.01 0.00 -0.04 1.79 1.74 2orcA4 LYS 21 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 2orcA4 LYS 21 HG3 0.01 -0.04 0.03 -0.04 1.46 1.41 2orcA4 LYS 21 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2orcA4 LYS 21 HD3 -0.00 0.03 0.10 -0.04 1.68 1.77 2orcA4 LYS 21 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2orcA4 LYS 21 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 2orcA4 ASP 22 H -0.02 0.30 -0.25 -0.55 8.40 7.88 2orcA4 ASP 22 HA -0.03 0.11 0.54 -0.75 4.63 4.50 2orcA4 ASP 22 HB2 -0.02 0.02 0.06 -0.04 2.71 2.74 2orcA4 ASP 22 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.60 2orcA4 LEU 23 H -0.04 0.18 -0.34 -0.55 8.37 7.63 2orcA4 LEU 23 HA -0.07 0.12 0.42 -0.75 4.35 4.07 2orcA4 LEU 23 HB2 -0.07 0.05 0.12 -0.04 1.64 1.71 2orcA4 LEU 23 HB3 -0.17 -0.06 0.01 -0.04 1.64 1.39 2orcA4 LEU 23 HG 0.00 0.05 -0.01 -0.04 1.64 1.63 2orcA4 LEU 23 HD13 0.05 -0.06 -0.09 -0.04 0.93 0.80 2orcA4 LEU 23 HD23 -0.05 0.00 -0.12 -0.04 0.89 0.68 2orcA4 GLY 24 H -0.05 0.13 -0.73 -0.55 8.43 7.23 2orcA4 GLY 24 HA2 -0.05 0.01 0.22 -0.51 4.01 3.69 2orcA4 GLY 24 HA3 -0.06 0.07 0.39 -0.51 4.01 3.89 2orcA4 VAL 25 H -0.10 0.35 -0.15 -0.55 8.24 7.79 2orcA4 VAL 25 HA -0.25 0.06 0.67 -0.75 4.13 3.86 2orcA4 VAL 25 HB -0.49 -0.12 -0.01 -0.04 2.12 1.45 2orcA4 VAL 25 HG13 -0.24 0.05 -0.20 -0.04 0.97 0.54 2orcA4 VAL 25 HG23 -0.21 0.05 -0.22 -0.04 0.95 0.53 2orcA4 TYR 26 H -0.68 0.10 0.11 -0.55 8.29 7.27 2orcA4 TYR 26 HA 0.00 0.14 0.41 -0.75 4.56 4.35 2orcA4 TYR 26 HB2 0.01 -0.13 0.14 -0.04 3.06 3.04 2orcA4 TYR 26 HB3 0.00 0.12 0.12 -0.04 2.98 3.18 2orcA4 TYR 26 HD2 0.01 -0.09 -0.10 -0.04 7.15 6.93 2orcA4 TYR 26 HE2 0.01 0.05 -0.03 -0.04 6.85 6.84 2orcA4 GLN 27 H 0.17 0.17 0.15 -0.55 8.47 8.42 2orcA4 GLN 27 HA 0.07 0.15 0.40 -0.75 4.36 4.23 2orcA4 GLN 27 HB2 0.09 -0.02 0.09 -0.04 2.15 2.27 2orcA4 GLN 27 HB3 0.06 0.02 0.02 -0.04 2.02 2.08 2orcA4 GLN 27 HG2 0.04 0.01 -0.08 -0.04 2.40 2.32 2orcA4 GLN 27 HG3 0.05 0.07 0.03 -0.04 2.39 2.50 2orcA4 GLN 27 HE21 0.03 -0.04 -0.11 -0.04 6.97 6.80 2orcA4 GLN 27 HE22 0.03 0.04 -0.00 -0.04 7.69 7.72 2orcA4 SER 28 H 0.33 0.09 -0.20 -0.55 8.46 8.14 2orcA4 SER 28 HA 0.13 0.06 0.31 -0.75 4.49 4.25 2orcA4 SER 28 HB2 0.09 -0.05 0.07 -0.04 3.95 4.02 2orcA4 SER 28 HB3 0.28 0.09 -0.07 -0.04 3.93 4.19 2orcA4 ALA 29 H 0.34 0.18 -0.39 -0.55 8.40 7.98 2orcA4 ALA 29 HA 0.15 0.05 0.33 -0.75 4.34 4.11 2orcA4 ALA 29 HB3 -0.22 0.05 0.00 -0.04 1.41 1.20 2orcA4 ILE 30 H 0.09 0.31 -0.36 -0.55 8.25 7.74 2orcA4 ILE 30 HA 0.18 0.05 0.40 -0.75 4.18 4.05 2orcA4 ILE 30 HB 0.08 0.18 0.15 -0.04 1.89 2.26 2orcA4 ILE 30 HG12 0.09 0.01 -0.09 -0.04 1.49 1.46 2orcA4 ILE 30 HG13 0.20 -0.00 -0.10 -0.04 1.21 1.27 2orcA4 ILE 30 HG23 0.06 -0.02 -0.22 -0.04 0.93 0.71 2orcA4 ILE 30 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 2orcA4 ASN 31 H 0.10 0.55 -0.15 -0.55 8.53 8.49 2orcA4 ASN 31 HA 0.07 -0.02 0.42 -0.75 4.76 4.47 2orcA4 ASN 31 HB2 0.09 0.01 0.07 -0.04 2.88 3.01 2orcA4 ASN 31 HB3 0.10 0.10 0.04 -0.04 2.79 2.99 2orcA4 ASN 31 HD21 0.06 -0.03 -0.03 -0.04 7.03 6.99 2orcA4 ASN 31 HD22 0.06 0.02 0.00 -0.04 7.74 7.77 2orcA4 LYS 32 H 0.09 0.36 -0.44 -0.55 8.42 7.88 2orcA4 LYS 32 HA 0.05 0.14 0.71 -0.75 4.32 4.46 2orcA4 LYS 32 HB2 0.08 0.10 0.12 -0.04 1.87 2.13 2orcA4 LYS 32 HB3 0.04 0.02 -0.02 -0.04 1.79 1.79 2orcA4 LYS 32 HG2 0.03 0.01 -0.02 -0.04 1.46 1.44 2orcA4 LYS 32 HG3 0.04 -0.01 -0.11 -0.04 1.46 1.34 2orcA4 LYS 32 HD2 0.10 0.10 -0.07 -0.04 1.69 1.78 2orcA4 LYS 32 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.64 2orcA4 LYS 32 HE2 0.05 -0.02 -0.11 -0.04 2.99 2.88 2orcA4 LYS 32 HE3 0.07 -0.06 -0.06 -0.04 2.99 2.90 2orcA4 ALA 33 H 0.06 0.40 -0.03 -0.55 8.40 8.27 2orcA4 ALA 33 HA -0.10 0.07 0.40 -0.75 4.34 3.96 2orcA4 ALA 33 HB3 -0.20 0.03 0.09 -0.04 1.41 1.28 2orcA4 ILE 34 H 0.01 0.16 -0.68 -0.55 8.25 7.18 2orcA4 ILE 34 HA -0.09 0.14 0.83 -0.75 4.18 4.30 2orcA4 ILE 34 HB 0.00 0.13 0.15 -0.04 1.89 2.13 2orcA4 ILE 34 HG12 -0.11 -0.01 -0.09 -0.04 1.49 1.24 2orcA4 ILE 34 HG13 -0.04 0.13 -0.11 -0.04 1.21 1.15 2orcA4 ILE 34 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.69 2orcA4 ILE 34 HD13 -0.01 -0.09 -0.07 -0.04 0.88 0.67 2orcA4 HIS 35 H 0.10 0.32 0.02 -0.55 8.41 8.32 2orcA4 HIS 35 HA -0.01 -0.01 0.41 -0.75 4.63 4.26 2orcA4 HIS 35 HB2 0.00 -0.01 0.32 -0.04 3.26 3.53 2orcA4 HIS 35 HB3 -0.00 0.05 0.17 -0.04 3.20 3.37 2orcA4 HIS 35 HD2 0.01 -0.03 0.04 -0.04 6.97 6.95 2orcA4 HIS 35 HE1 -0.00 -0.00 0.05 -0.04 7.75 7.75 2orcA4 ALA 36 H 0.05 0.08 -0.98 -0.55 8.40 7.00 2orcA4 ALA 36 HA -0.00 0.08 0.48 -0.75 4.34 4.14 2orcA4 ALA 36 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.41 2orcA4 GLY 37 H 0.05 0.25 -0.75 -0.55 8.43 7.43 2orcA4 GLY 37 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.81 2orcA4 GLY 37 HA3 0.00 -0.03 0.35 -0.51 4.01 3.82 2orcA4 ARG 38 H -0.05 0.06 -0.37 -0.55 8.46 7.55 2orcA4 ARG 38 HA -0.06 0.15 0.64 -0.75 4.34 4.32 2orcA4 ARG 38 HB2 -0.12 0.23 0.05 -0.04 1.90 2.02 2orcA4 ARG 38 HB3 -0.17 -0.18 0.14 -0.04 1.80 1.55 2orcA4 ARG 38 HG2 -0.06 0.13 -0.05 -0.04 1.67 1.65 2orcA4 ARG 38 HG3 -0.07 -0.01 -0.04 -0.04 1.67 1.51 2orcA4 ARG 38 HD2 -0.14 -0.10 0.08 -0.04 3.22 3.02 2orcA4 ARG 38 HD3 -0.06 0.01 0.04 -0.04 3.22 3.17 2orcA4 LYS 39 H -0.12 0.17 0.13 -0.55 8.42 8.05 2orcA4 LYS 39 HA -0.19 0.15 0.88 -0.75 4.32 4.40 2orcA4 LYS 39 HB2 -0.01 0.10 0.15 -0.04 1.87 2.07 2orcA4 LYS 39 HB3 0.10 -0.05 0.18 -0.04 1.79 1.98 2orcA4 LYS 39 HG2 0.13 -0.04 0.02 -0.04 1.46 1.53 2orcA4 LYS 39 HG3 0.00 0.19 -0.12 -0.04 1.46 1.48 2orcA4 LYS 39 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2orcA4 LYS 39 HD3 0.06 -0.06 -0.04 -0.04 1.68 1.60 2orcA4 LYS 39 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.93 2orcA4 LYS 39 HE3 0.01 0.11 -0.07 -0.04 2.99 3.00 2orcA4 ILE 40 H -0.52 0.13 0.06 -0.55 8.25 7.38 2orcA4 ILE 40 HA -0.23 0.26 1.01 -0.75 4.18 4.47 2orcA4 ILE 40 HB -0.43 -0.10 -0.00 -0.04 1.89 1.32 2orcA4 ILE 40 HG12 -0.45 -0.05 -0.05 -0.04 1.49 0.89 2orcA4 ILE 40 HG13 -0.35 -0.13 -0.16 -0.04 1.21 0.53 2orcA4 ILE 40 HG23 -0.54 0.07 -0.06 -0.04 0.93 0.36 2orcA4 ILE 40 HD13 -0.78 0.01 -0.02 -0.04 0.88 0.05 2orcA4 PHE 41 H 0.03 0.44 0.29 -0.55 8.34 8.54 2orcA4 PHE 41 HA 0.00 0.22 0.65 -0.75 4.62 4.74 2orcA4 PHE 41 HB2 0.00 -0.04 -0.14 -0.04 3.15 2.94 2orcA4 PHE 41 HB3 -0.02 -0.05 -0.10 -0.04 3.06 2.85 2orcA4 PHE 41 HD2 -0.02 0.01 -0.35 -0.04 7.28 6.88 2orcA4 PHE 41 HE2 -0.02 -0.07 -0.12 -0.04 7.38 7.13 2orcA4 PHE 41 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.18 2orcA4 LEU 42 H 0.14 0.34 0.07 -0.55 8.37 8.38 2orcA4 LEU 42 HA 0.12 0.19 1.03 -0.75 4.35 4.94 2orcA4 LEU 42 HB2 -0.04 -0.13 0.10 -0.04 1.64 1.53 2orcA4 LEU 42 HB3 0.04 0.19 -0.01 -0.04 1.64 1.83 2orcA4 LEU 42 HG 0.15 0.22 -0.86 -0.04 1.64 1.12 2orcA4 LEU 42 HD13 0.08 0.01 -0.44 -0.04 0.93 0.54 2orcA4 LEU 42 HD23 0.14 -0.00 -0.19 -0.04 0.89 0.80 2orcA4 THR 43 H 0.11 0.20 -0.06 -0.55 8.28 7.98 2orcA4 THR 43 HA -0.01 -0.03 -0.05 -0.75 4.39 3.55 2orcA4 THR 43 HB 0.17 0.04 0.11 -0.04 4.32 4.60 2orcA4 THR 43 HG23 0.11 -0.00 -0.10 -0.04 1.22 1.18 2orcA4 ILE 44 H -0.10 0.59 0.19 -0.55 8.25 8.37 2orcA4 ILE 44 HA -0.18 0.28 0.72 -0.75 4.18 4.25 2orcA4 ILE 44 HB -0.16 -0.09 0.29 -0.04 1.89 1.90 2orcA4 ILE 44 HG12 -0.16 -0.02 -0.02 -0.04 1.49 1.25 2orcA4 ILE 44 HG13 -0.22 0.25 0.12 -0.04 1.21 1.32 2orcA4 ILE 44 HG23 -0.11 0.09 -0.00 -0.04 0.93 0.86 2orcA4 ILE 44 HD13 -0.63 -0.03 0.08 -0.04 0.88 0.26 2orcA4 ASN 45 H -0.00 0.33 -0.49 -0.55 8.53 7.82 2orcA4 ASN 45 HA -0.01 0.14 0.74 -0.75 4.76 4.88 2orcA4 ASN 45 HB2 0.04 -0.04 0.12 -0.04 2.88 2.96 2orcA4 ASN 45 HB3 0.03 -0.10 -0.12 -0.04 2.79 2.56 2orcA4 ASN 45 HD21 0.06 0.13 -0.00 -0.04 7.03 7.17 2orcA4 ASN 45 HD22 0.13 0.05 -0.02 -0.04 7.74 7.86 2orcA4 ALA 46 H 0.09 0.17 0.07 -0.55 8.40 8.17 2orcA4 ALA 46 HA 0.08 0.04 0.30 -0.75 4.34 4.00 2orcA4 ALA 46 HB3 0.19 0.03 -0.16 -0.04 1.41 1.43 2orcA4 ASP 47 H 0.02 -0.11 -0.80 -0.55 8.40 6.97 2orcA4 ASP 47 HA 0.01 -0.03 0.26 -0.75 4.63 4.11 2orcA4 ASP 47 HB2 0.02 -0.10 -0.29 -0.04 2.71 2.29 2orcA4 ASP 47 HB3 0.01 0.32 0.45 -0.04 2.70 3.43 2orcA4 GLY 48 H -0.02 0.07 0.02 -0.55 8.43 7.95 2orcA4 GLY 48 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 2orcA4 GLY 48 HA3 -0.01 0.04 0.50 -0.51 4.01 4.03 2orcA4 SER 49 H -0.07 0.13 -1.08 -0.55 8.46 6.89 2orcA4 SER 49 HA -0.17 -0.00 0.26 -0.75 4.49 3.83 2orcA4 SER 49 HB2 -0.08 0.14 -0.12 -0.04 3.95 3.86 2orcA4 SER 49 HB3 -0.54 -0.11 -0.31 -0.04 3.93 2.93 2orcA4 VAL 50 H -0.40 0.16 0.09 -0.55 8.24 7.54 2orcA4 VAL 50 HA -0.29 0.10 0.79 -0.75 4.13 3.98 2orcA4 VAL 50 HB -0.14 0.01 0.07 -0.04 2.12 2.02 2orcA4 VAL 50 HG13 -0.05 -0.02 -0.32 -0.04 0.97 0.54 2orcA4 VAL 50 HG23 -0.09 0.04 -0.19 -0.04 0.95 0.67 2orcA4 TYR 51 H -0.12 0.26 -0.15 -0.55 8.29 7.72 2orcA4 TYR 51 HA -0.01 0.25 0.86 -0.75 4.56 4.90 2orcA4 TYR 51 HB2 0.00 -0.06 0.05 -0.04 3.06 3.01 2orcA4 TYR 51 HB3 0.00 0.01 0.03 -0.04 2.98 2.99 2orcA4 TYR 51 HD2 -0.01 0.05 -0.04 -0.04 7.15 7.11 2orcA4 TYR 51 HE2 -0.01 -0.05 -0.13 -0.04 6.85 6.62 2orcA4 ALA 52 H 0.14 0.28 0.15 -0.55 8.40 8.42 2orcA4 ALA 52 HA 0.16 0.12 1.07 -0.75 4.34 4.93 2orcA4 ALA 52 HB3 0.11 -0.02 -0.02 -0.04 1.41 1.44 2orcA4 GLU 53 H 0.20 0.38 0.27 -0.55 8.60 8.91 2orcA4 GLU 53 HA 0.17 0.01 0.92 -0.75 4.29 4.64 2orcA4 GLU 53 HB2 0.12 -0.13 0.04 -0.04 2.09 2.08 2orcA4 GLU 53 HB3 0.09 0.13 0.14 -0.04 1.99 2.30 2orcA4 GLU 53 HG2 0.05 -0.05 -0.11 -0.04 2.34 2.19 2orcA4 GLU 53 HG3 0.09 0.35 -0.40 -0.04 2.34 2.34 2orcA4 GLU 54 H 0.13 -0.01 0.21 -0.55 8.60 8.39 2orcA4 GLU 54 HA -0.11 0.10 0.69 -0.75 4.29 4.22 2orcA4 GLU 54 HB2 0.08 -0.15 0.19 -0.04 2.09 2.16 2orcA4 GLU 54 HB3 -0.01 0.09 0.04 -0.04 1.99 2.07 2orcA4 GLU 54 HG2 -0.17 0.05 0.07 -0.04 2.34 2.25 2orcA4 GLU 54 HG3 -0.44 0.02 0.04 -0.04 2.34 1.92 2orcA4 VAL 55 H -0.05 0.18 0.24 -0.55 8.24 8.06 2orcA4 VAL 55 HA 0.04 0.06 0.91 -0.75 4.13 4.38 2orcA4 VAL 55 HB 0.09 0.05 0.25 -0.04 2.12 2.47 2orcA4 VAL 55 HG13 0.08 -0.03 -0.02 -0.04 0.97 0.96 2orcA4 VAL 55 HG23 0.21 -0.05 -0.22 -0.04 0.95 0.85 2orcA4 LYS 56 H 0.05 0.28 0.26 -0.55 8.42 8.46 2orcA4 LYS 56 HA 0.04 0.27 0.91 -0.75 4.32 4.78 2orcA4 LYS 56 HB2 0.08 -0.16 0.15 -0.04 1.87 1.90 2orcA4 LYS 56 HB3 0.07 0.03 0.16 -0.04 1.79 2.01 2orcA4 LYS 56 HG2 0.03 0.09 -0.67 -0.04 1.46 0.87 2orcA4 LYS 56 HG3 0.03 0.02 -0.14 -0.04 1.46 1.33 2orcA4 LYS 56 HD2 0.04 -0.02 0.02 -0.04 1.69 1.68 2orcA4 LYS 56 HD3 0.02 0.04 -0.08 -0.04 1.68 1.63 2orcA4 LYS 56 HE2 0.02 0.02 -0.07 -0.04 2.99 2.93 2orcA4 LYS 56 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 2orcA4 ASP 56 H 0.00 0.16 0.09 -0.55 8.40 8.10 2orcA4 ASP 56 HA 0.01 -0.01 0.34 -0.75 4.63 4.21 2orcA4 ASP 56 HB2 0.00 0.01 0.17 -0.04 2.71 2.84 2orcA4 ASP 56 HB3 0.00 0.03 0.16 -0.04 2.70 2.85 2orcA4 GLY 56 H 0.01 0.06 0.29 -0.55 8.43 8.25 2orcA4 GLY 56 HA2 0.01 -0.05 0.40 -0.51 4.01 3.86 2orcA4 GLY 56 HA3 0.01 0.01 0.43 -0.51 4.01 3.95 2orcA4 GLU 56 H 0.01 0.21 -0.10 -0.55 8.60 8.17 2orcA4 GLU 56 HA 0.01 0.06 0.43 -0.75 4.29 4.04 2orcA4 GLU 56 HB2 0.01 0.34 -0.44 -0.04 2.09 1.96 2orcA4 GLU 56 HB3 0.01 -0.16 -0.21 -0.04 1.99 1.59 2orcA4 GLU 56 HG2 0.01 0.00 -0.21 -0.04 2.34 2.10 2orcA4 GLU 56 HG3 0.01 0.03 0.00 -0.04 2.34 2.35 2orcA4 VAL 56 H 0.02 0.14 0.11 -0.55 8.24 7.96 2orcA4 VAL 56 HA 0.03 0.23 0.80 -0.75 4.13 4.44 2orcA4 VAL 56 HB 0.04 0.15 0.13 -0.04 2.12 2.40 2orcA4 VAL 56 HG13 0.02 -0.03 0.04 -0.04 0.97 0.96 2orcA4 VAL 56 HG23 0.02 -0.01 0.02 -0.04 0.95 0.93 2orcA4 LYS 56 H 0.05 0.28 0.26 -0.55 8.42 8.46 2orcA4 LYS 56 HA 0.04 0.27 0.91 -0.75 4.32 4.78 2orcA4 LYS 56 HB2 0.08 -0.16 0.15 -0.04 1.87 1.90 2orcA4 LYS 56 HB3 0.07 0.03 0.16 -0.04 1.79 2.01 2orcA4 LYS 56 HG2 0.03 0.09 -0.67 -0.04 1.46 0.87 2orcA4 LYS 56 HG3 0.03 0.02 -0.14 -0.04 1.46 1.33 2orcA4 LYS 56 HD2 0.04 -0.02 0.02 -0.04 1.69 1.68 2orcA4 LYS 56 HD3 0.02 0.04 -0.08 -0.04 1.68 1.63 2orcA4 LYS 56 HE2 0.02 0.02 -0.07 -0.04 2.99 2.93 2orcA4 LYS 56 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 2orcA4 PRO 57 HA 0.06 0.22 0.62 -0.51 4.44 4.82 2orcA4 PRO 57 HB2 0.01 0.05 0.08 -0.04 2.28 2.37 2orcA4 PRO 57 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2orcA4 PRO 57 HG2 0.01 -0.04 0.10 -0.04 2.03 2.07 2orcA4 PRO 57 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2orcA4 PRO 57 HD2 0.05 0.04 0.16 -0.04 3.68 3.89 2orcA4 PRO 57 HD3 0.04 0.17 0.29 -0.04 3.65 4.11 2orcA4 PHE 58 H 0.20 -0.19 -0.65 -0.55 8.34 7.14 2orcA4 PHE 58 HA -0.00 -0.35 0.40 -0.75 4.62 3.91 2orcA4 PHE 58 HB2 -0.00 -0.07 0.05 -0.04 3.15 3.08 2orcA4 PHE 58 HB3 0.01 -0.05 -0.24 -0.04 3.06 2.73 2orcA4 PHE 58 HD2 -0.01 -0.02 -0.15 -0.04 7.28 7.06 2orcA4 PHE 58 HE2 -0.03 -0.01 -0.13 -0.04 7.38 7.18 2orcA4 PHE 58 HZ -0.03 -0.06 -0.17 -0.04 7.32 7.01 2orcA4 PRO 59 HA -0.36 -0.13 0.35 -0.51 4.44 3.79 2orcA4 PRO 59 HB2 -0.23 0.10 0.08 -0.04 2.28 2.20 2orcA4 PRO 59 HB3 -0.43 -0.08 0.05 -0.04 2.02 1.52 2orcA4 PRO 59 HG2 -0.29 0.17 0.11 -0.04 2.03 1.98 2orcA4 PRO 59 HG3 -0.63 -0.07 0.02 -0.04 2.03 1.31 2orcA4 PRO 59 HD2 -0.22 0.11 0.24 -0.04 3.68 3.76 2orcA4 PRO 59 HD3 -0.45 0.08 0.40 -0.04 3.65 3.64 2orcA4 SER 60 H 0.06 -0.08 -0.01 -0.55 8.46 7.88 2orcA4 SER 60 HA 0.00 0.03 0.22 -0.75 4.49 3.99 2orcA4 SER 60 HB2 0.03 0.06 0.01 -0.04 3.95 4.01 2orcA4 SER 60 HB3 0.02 0.01 0.11 -0.04 3.93 4.02 2orcA4 ASN 61 H -0.01 0.00 0.16 -0.55 8.53 8.14 2orcA4 ASN 61 HA -0.02 0.22 0.58 -0.75 4.76 4.79 2orcA4 ASN 61 HB2 -0.01 -0.14 0.19 -0.04 2.88 2.88 2orcA4 ASN 61 HB3 -0.02 0.13 0.13 -0.04 2.79 2.99 2orcA4 ASN 61 HD21 -0.01 0.10 0.09 -0.04 7.03 7.17 2orcA4 ASN 61 HD22 -0.00 0.00 0.05 -0.04 7.74 7.75 2orcA4 LYS 62 H -0.01 0.16 0.06 -0.55 8.42 8.08 2orcA4 LYS 62 HA 0.00 0.10 0.59 -0.75 4.32 4.26 2orcA4 LYS 62 HB2 0.00 0.13 -0.35 -0.04 1.87 1.61 2orcA4 LYS 62 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 2orcA4 LYS 62 HG2 0.01 -0.03 0.09 -0.04 1.46 1.49 2orcA4 LYS 62 HG3 0.01 0.02 0.06 -0.04 1.46 1.50 2orcA4 LYS 62 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 2orcA4 LYS 62 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2orcA4 LYS 62 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2orcA4 LYS 62 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2orcA4 LYS 63 H -0.00 0.10 0.09 -0.55 8.42 8.06 2orcA4 LYS 63 HA 0.00 0.19 0.78 -0.75 4.32 4.54 2orcA4 LYS 63 HB2 -0.00 0.05 0.11 -0.04 1.87 1.99 2orcA4 LYS 63 HB3 -0.00 -0.06 0.07 -0.04 1.79 1.76 2orcA4 LYS 63 HG2 -0.00 -0.06 0.07 -0.04 1.46 1.42 2orcA4 LYS 63 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.42 2orcA4 LYS 63 HD2 -0.00 0.16 -0.05 -0.04 1.69 1.76 2orcA4 LYS 63 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 2orcA4 LYS 63 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 2orcA4 LYS 63 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2orcA4 THR 64 H 0.00 -0.09 -0.02 -0.55 8.28 7.63 2orcA4 THR 64 HA 0.00 0.03 0.26 -0.75 4.39 3.94 2orcA4 THR 64 HB 0.00 -0.08 0.09 -0.04 4.32 4.29 2orcA4 THR 64 HG23 0.00 0.04 -0.21 -0.04 1.22 1.01 2orcA4 THR 65 H 0.00 0.01 0.05 -0.55 8.28 7.80 2orcA4 THR 65 HA 0.00 0.14 0.44 -0.75 4.39 4.22 2orcA4 THR 65 HB -0.00 0.21 -0.12 -0.04 4.32 4.37 2orcA4 THR 65 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 2orcA4 ALA 66 H 0.00 0.16 0.05 -0.55 8.40 8.06 2orcA4 ALA 66 HA 0.00 0.05 0.21 -0.75 4.34 3.85 2orcA4 ALA 66 HB3 0.00 0.01 -0.12 -0.04 1.41 1.26