============================================================================= 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 -10.128 9.721 -9.527 -99.200 -91.000 PHE 14 1.000 -9.449 6.892 -13.595 -99.200 -91.000 TYR 26 0.840 -20.196 23.235 -18.220 -99.200 -91.000 HIS 35 0.900 -3.494 26.119 -11.728 -99.200 -91.000 PHE 41 1.000 -7.636 14.688 0.798 -99.200 -91.000 TYR 51 0.840 -18.812 10.930 -0.679 -99.200 -91.000 PHE 63 1.000 -14.632 19.542 -5.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2orcA11 MET 1 HA -0.01 -0.01 0.18 -0.75 4.52 3.93 2orcA11 MET 1 HB2 -0.01 -0.07 0.01 -0.04 2.15 2.04 2orcA11 MET 1 HB3 -0.01 -0.02 -0.02 -0.04 2.03 1.94 2orcA11 MET 1 HG2 -0.01 0.00 0.01 -0.04 2.63 2.60 2orcA11 MET 1 HG3 -0.01 0.02 0.04 -0.04 2.56 2.58 2orcA11 MET 1 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 2orcA11 GLU 2 H -0.02 0.15 0.07 -0.55 8.60 8.26 2orcA11 GLU 2 HA -0.02 -0.03 0.34 -0.75 4.29 3.82 2orcA11 GLU 2 HB2 -0.03 0.06 0.07 -0.04 2.09 2.15 2orcA11 GLU 2 HB3 -0.03 -0.08 0.01 -0.04 1.99 1.85 2orcA11 GLU 2 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 2orcA11 GLU 2 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.29 2orcA11 GLN 3 H -0.04 0.02 -0.08 -0.55 8.47 7.83 2orcA11 GLN 3 HA -0.06 0.28 0.77 -0.75 4.36 4.60 2orcA11 GLN 3 HB2 -0.07 -0.02 -0.06 -0.04 2.15 1.95 2orcA11 GLN 3 HB3 -0.16 -0.04 0.26 -0.04 2.02 2.04 2orcA11 GLN 3 HG2 -0.04 0.14 -0.21 -0.04 2.40 2.25 2orcA11 GLN 3 HG3 -0.05 0.06 0.00 -0.04 2.39 2.36 2orcA11 GLN 3 HE21 -0.03 0.03 0.01 -0.04 6.97 6.95 2orcA11 GLN 3 HE22 -0.03 -0.03 -0.00 -0.04 7.69 7.59 2orcA11 ARG 4 H -0.04 0.25 -0.36 -0.55 8.46 7.75 2orcA11 ARG 4 HA 0.00 0.20 0.44 -0.75 4.34 4.23 2orcA11 ARG 4 HB2 -0.02 -0.09 -0.01 -0.04 1.90 1.73 2orcA11 ARG 4 HB3 -0.04 0.01 0.12 -0.04 1.80 1.85 2orcA11 ARG 4 HG2 -0.00 0.03 -0.09 -0.04 1.67 1.57 2orcA11 ARG 4 HG3 0.05 0.01 -0.17 -0.04 1.67 1.52 2orcA11 ARG 4 HD2 -0.01 -0.05 -0.06 -0.04 3.22 3.07 2orcA11 ARG 4 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.08 2orcA11 ILE 5 H -0.12 0.55 -0.01 -0.55 8.25 8.12 2orcA11 ILE 5 HA 0.01 0.07 0.55 -0.75 4.18 4.06 2orcA11 ILE 5 HB -0.17 0.01 -0.01 -0.04 1.89 1.69 2orcA11 ILE 5 HG12 0.00 0.06 -0.04 -0.04 1.49 1.47 2orcA11 ILE 5 HG13 0.07 -0.20 0.06 -0.04 1.21 1.10 2orcA11 ILE 5 HG23 -0.50 0.10 -0.03 -0.04 0.93 0.46 2orcA11 ILE 5 HD13 0.03 -0.00 0.03 -0.04 0.88 0.90 2orcA11 THR 6 H 0.11 0.02 0.13 -0.55 8.28 8.00 2orcA11 THR 6 HA 0.20 0.37 0.67 -0.75 4.39 4.88 2orcA11 THR 6 HB 0.01 0.09 0.28 -0.04 4.32 4.65 2orcA11 THR 6 HG23 0.21 0.05 0.10 -0.04 1.22 1.54 2orcA11 LEU 7 H -0.16 0.28 0.16 -0.55 8.37 8.10 2orcA11 LEU 7 HA 0.03 0.20 0.57 -0.75 4.35 4.39 2orcA11 LEU 7 HB2 -0.30 0.02 -0.06 -0.04 1.64 1.26 2orcA11 LEU 7 HB3 -0.29 0.02 0.14 -0.04 1.64 1.47 2orcA11 LEU 7 HG -0.10 -0.01 -0.40 -0.04 1.64 1.08 2orcA11 LEU 7 HD13 0.02 0.01 -0.07 -0.04 0.93 0.84 2orcA11 LEU 7 HD23 -0.39 -0.00 -0.03 -0.04 0.89 0.42 2orcA11 LYS 8 H -0.05 0.03 0.07 -0.55 8.42 7.92 2orcA11 LYS 8 HA -0.01 0.17 0.51 -0.75 4.32 4.24 2orcA11 LYS 8 HB2 -0.04 0.07 0.16 -0.04 1.87 2.01 2orcA11 LYS 8 HB3 0.01 -0.08 0.15 -0.04 1.79 1.82 2orcA11 LYS 8 HG2 -0.01 0.02 -0.06 -0.04 1.46 1.37 2orcA11 LYS 8 HG3 0.00 0.07 -0.04 -0.04 1.46 1.46 2orcA11 LYS 8 HD2 0.01 -0.02 -0.38 -0.04 1.69 1.26 2orcA11 LYS 8 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 2orcA11 LYS 8 HE2 -0.01 -0.00 -0.10 -0.04 2.99 2.84 2orcA11 LYS 8 HE3 0.00 0.06 -0.08 -0.04 2.99 2.93 2orcA11 ASP 9 H 0.04 0.13 0.05 -0.55 8.40 8.06 2orcA11 ASP 9 HA 0.06 0.10 0.31 -0.75 4.63 4.35 2orcA11 ASP 9 HB2 0.07 -0.00 0.17 -0.04 2.71 2.90 2orcA11 ASP 9 HB3 0.09 -0.04 0.03 -0.04 2.70 2.75 2orcA11 TYR 10 H 0.16 -0.01 -0.62 -0.55 8.29 7.28 2orcA11 TYR 10 HA -0.02 0.03 0.30 -0.75 4.56 4.11 2orcA11 TYR 10 HB2 -0.04 0.07 -0.01 -0.04 3.06 3.05 2orcA11 TYR 10 HB3 -0.05 -0.01 -0.09 -0.04 2.98 2.79 2orcA11 TYR 10 HD2 -0.13 -0.02 0.03 -0.04 7.15 6.98 2orcA11 TYR 10 HE2 -0.93 0.02 -0.06 -0.04 6.85 5.85 2orcA11 ALA 11 H -0.01 0.28 -0.31 -0.55 8.40 7.81 2orcA11 ALA 11 HA -0.24 -0.09 0.39 -0.75 4.34 3.65 2orcA11 ALA 11 HB3 -0.05 0.05 0.07 -0.04 1.41 1.44 2orcA11 MET 12 H 0.05 0.40 -0.74 -0.55 8.47 7.64 2orcA11 MET 12 HA 0.04 -0.05 0.29 -0.75 4.52 4.04 2orcA11 MET 12 HB2 0.05 -0.06 0.11 -0.04 2.15 2.22 2orcA11 MET 12 HB3 0.08 0.01 0.11 -0.04 2.03 2.19 2orcA11 MET 12 HG2 0.03 -0.04 -0.01 -0.04 2.63 2.57 2orcA11 MET 12 HG3 0.03 -0.07 -0.03 -0.04 2.56 2.45 2orcA11 MET 12 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.05 2orcA11 ARG 13 H 0.17 0.41 0.05 -0.55 8.46 8.54 2orcA11 ARG 13 HA 0.14 -0.02 0.38 -0.75 4.34 4.09 2orcA11 ARG 13 HB2 0.24 -0.04 0.15 -0.04 1.90 2.21 2orcA11 ARG 13 HB3 0.57 0.02 0.03 -0.04 1.80 2.38 2orcA11 ARG 13 HG2 0.23 0.02 0.07 -0.04 1.67 1.94 2orcA11 ARG 13 HG3 0.15 -0.04 0.06 -0.04 1.67 1.80 2orcA11 ARG 13 HD2 0.23 -0.03 0.00 -0.04 3.22 3.38 2orcA11 ARG 13 HD3 0.37 0.00 -0.02 -0.04 3.22 3.53 2orcA11 PHE 14 H 0.30 0.31 -0.51 -0.55 8.34 7.88 2orcA11 PHE 14 HA -0.00 0.13 0.81 -0.75 4.62 4.80 2orcA11 PHE 14 HB2 -0.25 0.03 0.09 -0.04 3.15 2.98 2orcA11 PHE 14 HB3 -0.12 -0.15 0.04 -0.04 3.06 2.79 2orcA11 PHE 14 HD2 0.06 -0.12 -0.34 -0.04 7.28 6.84 2orcA11 PHE 14 HE2 0.13 0.00 -0.06 -0.04 7.38 7.41 2orcA11 PHE 14 HZ 0.12 0.01 -0.02 -0.04 7.32 7.39 2orcA11 GLY 15 H 0.07 0.08 0.31 -0.55 8.43 8.34 2orcA11 GLY 15 HA2 0.02 0.19 0.38 -0.51 4.01 4.08 2orcA11 GLY 15 HA3 0.02 -0.00 0.59 -0.51 4.01 4.11 2orcA11 GLN 16 H -0.00 0.23 0.21 -0.55 8.47 8.37 2orcA11 GLN 16 HA -0.02 0.17 0.65 -0.75 4.36 4.41 2orcA11 GLN 16 HB2 -0.00 0.04 0.19 -0.04 2.15 2.34 2orcA11 GLN 16 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 2orcA11 GLN 16 HG2 -0.00 0.04 0.06 -0.04 2.40 2.46 2orcA11 GLN 16 HG3 0.01 -0.03 0.09 -0.04 2.39 2.42 2orcA11 GLN 16 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.87 2orcA11 GLN 16 HE22 -0.02 0.05 -0.10 -0.04 7.69 7.58 2orcA11 THR 17 H 0.01 0.12 0.04 -0.55 8.28 7.89 2orcA11 THR 17 HA 0.01 0.15 0.59 -0.75 4.39 4.38 2orcA11 THR 17 HB 0.01 0.02 0.09 -0.04 4.32 4.40 2orcA11 THR 17 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 2orcA11 LYS 18 H 0.02 0.02 -0.43 -0.55 8.42 7.47 2orcA11 LYS 18 HA 0.05 0.19 0.60 -0.75 4.32 4.41 2orcA11 LYS 18 HB2 0.08 -0.06 -0.09 -0.04 1.87 1.76 2orcA11 LYS 18 HB3 0.24 0.08 -0.10 -0.04 1.79 1.97 2orcA11 LYS 18 HG2 0.17 0.05 -0.01 -0.04 1.46 1.63 2orcA11 LYS 18 HG3 0.05 -0.02 -0.07 -0.04 1.46 1.38 2orcA11 LYS 18 HD2 -0.06 0.01 -0.05 -0.04 1.69 1.55 2orcA11 LYS 18 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.51 2orcA11 LYS 18 HE2 -0.66 0.08 0.00 -0.04 2.99 2.37 2orcA11 LYS 18 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 2orcA11 THR 19 H -0.05 0.23 -0.14 -0.55 8.28 7.78 2orcA11 THR 19 HA -0.20 0.13 0.40 -0.75 4.39 3.96 2orcA11 THR 19 HB -0.10 0.02 0.16 -0.04 4.32 4.37 2orcA11 THR 19 HG23 -0.11 0.00 -0.01 -0.04 1.22 1.06 2orcA11 ALA 20 H -0.02 0.10 -0.54 -0.55 8.40 7.40 2orcA11 ALA 20 HA -0.01 0.09 0.50 -0.75 4.34 4.16 2orcA11 ALA 20 HB3 0.00 0.14 0.03 -0.04 1.41 1.54 2orcA11 LYS 21 H 0.00 0.23 -0.32 -0.55 8.42 7.78 2orcA11 LYS 21 HA -0.01 0.02 0.38 -0.75 4.32 3.96 2orcA11 LYS 21 HB2 0.02 0.34 0.28 -0.04 1.87 2.47 2orcA11 LYS 21 HB3 0.02 0.04 -0.01 -0.04 1.79 1.79 2orcA11 LYS 21 HG2 0.00 -0.06 0.07 -0.04 1.46 1.43 2orcA11 LYS 21 HG3 0.01 -0.02 0.05 -0.04 1.46 1.47 2orcA11 LYS 21 HD2 0.01 0.05 0.04 -0.04 1.69 1.74 2orcA11 LYS 21 HD3 -0.01 -0.03 0.06 -0.04 1.68 1.66 2orcA11 LYS 21 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 2orcA11 LYS 21 HE3 0.01 -0.00 0.00 -0.04 2.99 2.97 2orcA11 ASP 22 H 0.01 0.24 -0.50 -0.55 8.40 7.61 2orcA11 ASP 22 HA 0.02 0.10 0.48 -0.75 4.63 4.48 2orcA11 ASP 22 HB2 0.04 0.15 0.09 -0.04 2.71 2.95 2orcA11 ASP 22 HB3 0.04 0.02 -0.08 -0.04 2.70 2.64 2orcA11 LEU 23 H -0.01 0.15 -0.37 -0.55 8.37 7.59 2orcA11 LEU 23 HA -0.02 0.11 0.53 -0.75 4.35 4.22 2orcA11 LEU 23 HB2 -0.03 0.02 0.12 -0.04 1.64 1.71 2orcA11 LEU 23 HB3 -0.07 -0.06 0.01 -0.04 1.64 1.49 2orcA11 LEU 23 HG 0.03 -0.02 -0.06 -0.04 1.64 1.56 2orcA11 LEU 23 HD13 0.12 -0.06 -0.07 -0.04 0.93 0.89 2orcA11 LEU 23 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.79 2orcA11 GLY 24 H -0.04 0.21 -0.50 -0.55 8.43 7.55 2orcA11 GLY 24 HA2 -0.09 -0.02 0.26 -0.51 4.01 3.65 2orcA11 GLY 24 HA3 -0.09 0.04 0.40 -0.51 4.01 3.85 2orcA11 VAL 25 H -0.09 0.46 0.01 -0.55 8.24 8.07 2orcA11 VAL 25 HA -0.21 0.16 0.83 -0.75 4.13 4.17 2orcA11 VAL 25 HB -0.05 -0.04 -0.14 -0.04 2.12 1.85 2orcA11 VAL 25 HG13 -0.12 -0.03 -0.06 -0.04 0.97 0.72 2orcA11 VAL 25 HG23 -0.13 0.08 -0.50 -0.04 0.95 0.36 2orcA11 TYR 26 H -0.13 0.14 0.10 -0.55 8.29 7.85 2orcA11 TYR 26 HA -0.01 0.13 0.36 -0.75 4.56 4.29 2orcA11 TYR 26 HB2 -0.02 -0.04 0.16 -0.04 3.06 3.12 2orcA11 TYR 26 HB3 -0.01 -0.14 0.13 -0.04 2.98 2.92 2orcA11 TYR 26 HD2 -0.01 -0.02 0.07 -0.04 7.15 7.14 2orcA11 TYR 26 HE2 -0.01 0.04 0.01 -0.04 6.85 6.85 2orcA11 GLN 27 H 0.17 0.19 0.17 -0.55 8.47 8.45 2orcA11 GLN 27 HA 0.05 0.16 0.40 -0.75 4.36 4.22 2orcA11 GLN 27 HB2 0.06 -0.01 0.18 -0.04 2.15 2.34 2orcA11 GLN 27 HB3 0.03 0.03 -0.02 -0.04 2.02 2.03 2orcA11 GLN 27 HG2 0.02 0.00 0.01 -0.04 2.40 2.39 2orcA11 GLN 27 HG3 0.03 0.05 -0.00 -0.04 2.39 2.43 2orcA11 GLN 27 HE21 0.02 -0.07 0.06 -0.04 6.97 6.94 2orcA11 GLN 27 HE22 0.03 0.06 0.03 -0.04 7.69 7.77 2orcA11 SER 28 H 0.09 0.03 -0.26 -0.55 8.46 7.77 2orcA11 SER 28 HA 0.04 0.15 0.54 -0.75 4.49 4.47 2orcA11 SER 28 HB2 0.01 0.07 0.03 -0.04 3.95 4.02 2orcA11 SER 28 HB3 0.02 -0.06 0.10 -0.04 3.93 3.95 2orcA11 ALA 29 H 0.11 0.04 -0.11 -0.55 8.40 7.89 2orcA11 ALA 29 HA 0.05 0.07 0.28 -0.75 4.34 3.98 2orcA11 ALA 29 HB3 0.07 0.05 0.05 -0.04 1.41 1.53 2orcA11 ILE 30 H 0.06 0.11 -1.16 -0.55 8.25 6.72 2orcA11 ILE 30 HA 0.10 0.12 0.46 -0.75 4.18 4.10 2orcA11 ILE 30 HB 0.04 0.14 0.02 -0.04 1.89 2.05 2orcA11 ILE 30 HG12 0.02 -0.00 -0.17 -0.04 1.49 1.30 2orcA11 ILE 30 HG13 0.02 0.01 -0.08 -0.04 1.21 1.11 2orcA11 ILE 30 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 2orcA11 ILE 30 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.81 2orcA11 ASN 31 H 0.05 0.41 0.10 -0.55 8.53 8.55 2orcA11 ASN 31 HA 0.05 -0.02 0.37 -0.75 4.76 4.41 2orcA11 ASN 31 HB2 0.04 0.17 0.27 -0.04 2.88 3.31 2orcA11 ASN 31 HB3 0.05 0.02 0.04 -0.04 2.79 2.86 2orcA11 ASN 31 HD21 0.00 0.02 0.05 -0.04 7.03 7.07 2orcA11 ASN 31 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.71 2orcA11 LYS 32 H 0.07 0.34 -1.00 -0.55 8.42 7.28 2orcA11 LYS 32 HA 0.07 0.13 0.69 -0.75 4.32 4.45 2orcA11 LYS 32 HB2 0.05 0.22 -0.08 -0.04 1.87 2.03 2orcA11 LYS 32 HB3 0.05 0.04 -0.08 -0.04 1.79 1.75 2orcA11 LYS 32 HG2 0.02 0.00 -0.07 -0.04 1.46 1.38 2orcA11 LYS 32 HG3 0.03 0.01 0.01 -0.04 1.46 1.47 2orcA11 LYS 32 HD2 0.05 0.01 -0.11 -0.04 1.69 1.60 2orcA11 LYS 32 HD3 0.04 0.00 -0.16 -0.04 1.68 1.52 2orcA11 LYS 32 HE2 0.02 -0.05 -0.10 -0.04 2.99 2.82 2orcA11 LYS 32 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 2orcA11 ALA 33 H 0.09 0.40 -0.03 -0.55 8.40 8.32 2orcA11 ALA 33 HA 0.09 0.06 0.45 -0.75 4.34 4.18 2orcA11 ALA 33 HB3 0.31 0.10 0.15 -0.04 1.41 1.93 2orcA11 ILE 34 H 0.08 0.20 -0.65 -0.55 8.25 7.33 2orcA11 ILE 34 HA -0.03 0.09 0.84 -0.75 4.18 4.33 2orcA11 ILE 34 HB 0.05 -0.04 -0.03 -0.04 1.89 1.83 2orcA11 ILE 34 HG12 -0.00 -0.02 -0.24 -0.04 1.49 1.19 2orcA11 ILE 34 HG13 0.10 0.22 -0.17 -0.04 1.21 1.32 2orcA11 ILE 34 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.70 2orcA11 ILE 34 HD13 0.03 0.00 -0.17 -0.04 0.88 0.70 2orcA11 HIS 35 H 0.14 0.31 -0.08 -0.55 8.41 8.23 2orcA11 HIS 35 HA -0.01 -0.00 0.36 -0.75 4.63 4.23 2orcA11 HIS 35 HB2 0.00 -0.07 0.27 -0.04 3.26 3.42 2orcA11 HIS 35 HB3 0.01 0.10 0.23 -0.04 3.20 3.50 2orcA11 HIS 35 HD2 0.00 -0.02 0.00 -0.04 6.97 6.91 2orcA11 HIS 35 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.71 2orcA11 ALA 36 H 0.03 0.14 -0.65 -0.55 8.40 7.38 2orcA11 ALA 36 HA -0.13 0.03 0.37 -0.75 4.34 3.85 2orcA11 ALA 36 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 2orcA11 GLY 37 H -0.01 0.13 -0.35 -0.55 8.43 7.65 2orcA11 GLY 37 HA2 -0.02 0.01 0.21 -0.51 4.01 3.70 2orcA11 GLY 37 HA3 -0.03 0.19 0.89 -0.51 4.01 4.56 2orcA11 ARG 38 H -0.08 0.14 0.15 -0.55 8.46 8.12 2orcA11 ARG 38 HA -0.12 0.08 0.56 -0.75 4.34 4.11 2orcA11 ARG 38 HB2 -0.15 0.28 0.37 -0.04 1.90 2.35 2orcA11 ARG 38 HB3 -0.34 -0.19 0.10 -0.04 1.80 1.33 2orcA11 ARG 38 HG2 -0.12 0.13 0.12 -0.04 1.67 1.75 2orcA11 ARG 38 HG3 -0.25 -0.08 -0.00 -0.04 1.67 1.30 2orcA11 ARG 38 HD2 -0.08 -0.02 -0.01 -0.04 3.22 3.06 2orcA11 ARG 38 HD3 -0.06 -0.05 -0.20 -0.04 3.22 2.88 2orcA11 LYS 39 H -0.15 0.21 0.13 -0.55 8.42 8.06 2orcA11 LYS 39 HA -0.28 0.10 0.62 -0.75 4.32 4.01 2orcA11 LYS 39 HB2 0.01 0.03 0.24 -0.04 1.87 2.11 2orcA11 LYS 39 HB3 -0.04 0.05 0.13 -0.04 1.79 1.89 2orcA11 LYS 39 HG2 -0.07 0.02 0.14 -0.04 1.46 1.52 2orcA11 LYS 39 HG3 -0.11 -0.13 0.07 -0.04 1.46 1.24 2orcA11 LYS 39 HD2 0.01 -0.11 0.04 -0.04 1.69 1.60 2orcA11 LYS 39 HD3 0.08 0.19 0.24 -0.04 1.68 2.14 2orcA11 LYS 39 HE2 0.03 -0.05 0.13 -0.04 2.99 3.06 2orcA11 LYS 39 HE3 0.03 -0.00 0.10 -0.04 2.99 3.08 2orcA11 ILE 40 H -0.53 0.40 -0.34 -0.55 8.25 7.23 2orcA11 ILE 40 HA -0.54 0.07 0.67 -0.75 4.18 3.62 2orcA11 ILE 40 HB -0.54 -0.07 -0.04 -0.04 1.89 1.20 2orcA11 ILE 40 HG12 -0.39 0.03 -0.19 -0.04 1.49 0.90 2orcA11 ILE 40 HG13 -0.44 -0.13 -0.33 -0.04 1.21 0.26 2orcA11 ILE 40 HG23 -0.42 0.02 -0.23 -0.04 0.93 0.25 2orcA11 ILE 40 HD13 -1.20 0.04 -0.06 -0.04 0.88 -0.39 2orcA11 PHE 41 H -0.17 0.22 -0.18 -0.55 8.34 7.66 2orcA11 PHE 41 HA -0.03 0.02 0.78 -0.75 4.62 4.63 2orcA11 PHE 41 HB2 -0.01 0.13 0.12 -0.04 3.15 3.35 2orcA11 PHE 41 HB3 -0.02 0.09 -0.15 -0.04 3.06 2.94 2orcA11 PHE 41 HD2 -0.02 -0.01 -0.07 -0.04 7.28 7.13 2orcA11 PHE 41 HE2 -0.02 -0.05 0.01 -0.04 7.38 7.27 2orcA11 PHE 41 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.19 2orcA11 LEU 42 H 0.06 0.26 -0.00 -0.55 8.37 8.14 2orcA11 LEU 42 HA 0.05 -0.03 0.69 -0.75 4.35 4.31 2orcA11 LEU 42 HB2 0.04 0.00 0.10 -0.04 1.64 1.74 2orcA11 LEU 42 HB3 0.06 0.09 0.05 -0.04 1.64 1.79 2orcA11 LEU 42 HG 0.06 -0.01 0.06 -0.04 1.64 1.71 2orcA11 LEU 42 HD13 -0.00 -0.01 -0.33 -0.04 0.93 0.54 2orcA11 LEU 42 HD23 0.21 -0.01 -0.05 -0.04 0.89 1.01 2orcA11 THR 43 H 0.20 0.15 -0.11 -0.55 8.28 7.97 2orcA11 THR 43 HA 0.02 0.20 0.60 -0.75 4.39 4.45 2orcA11 THR 43 HB 0.32 -0.01 0.09 -0.04 4.32 4.67 2orcA11 THR 43 HG23 -0.02 -0.03 -0.12 -0.04 1.22 1.01 2orcA11 ILE 44 H -0.08 0.61 0.11 -0.55 8.25 8.34 2orcA11 ILE 44 HA 0.01 0.17 0.40 -0.75 4.18 4.00 2orcA11 ILE 44 HB -0.15 -0.08 0.20 -0.04 1.89 1.82 2orcA11 ILE 44 HG12 -0.10 0.02 -0.04 -0.04 1.49 1.33 2orcA11 ILE 44 HG13 -0.24 0.03 -0.13 -0.04 1.21 0.83 2orcA11 ILE 44 HG23 -0.03 -0.01 0.08 -0.04 0.93 0.94 2orcA11 ILE 44 HD13 -0.92 -0.02 0.03 -0.04 0.88 -0.07 2orcA11 ASN 45 H -0.00 0.19 -0.81 -0.55 8.53 7.36 2orcA11 ASN 45 HA -0.02 0.16 0.57 -0.75 4.76 4.73 2orcA11 ASN 45 HB2 -0.03 -0.03 0.16 -0.04 2.88 2.95 2orcA11 ASN 45 HB3 -0.03 -0.10 0.03 -0.04 2.79 2.65 2orcA11 ASN 45 HD21 -0.10 0.08 -0.04 -0.04 7.03 6.92 2orcA11 ASN 45 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.65 2orcA11 ALA 46 H -0.03 0.14 0.06 -0.55 8.40 8.03 2orcA11 ALA 46 HA -0.02 0.03 0.29 -0.75 4.34 3.90 2orcA11 ALA 46 HB3 -0.01 0.01 -0.17 -0.04 1.41 1.20 2orcA11 ASP 47 H -0.00 -0.12 -0.79 -0.55 8.40 6.93 2orcA11 ASP 47 HA 0.01 -0.02 0.26 -0.75 4.63 4.12 2orcA11 ASP 47 HB2 0.00 -0.12 -0.31 -0.04 2.71 2.24 2orcA11 ASP 47 HB3 0.01 0.31 0.47 -0.04 2.70 3.44 2orcA11 GLY 48 H 0.01 0.07 0.09 -0.55 8.43 8.05 2orcA11 GLY 48 HA2 0.03 0.01 0.40 -0.51 4.01 3.94 2orcA11 GLY 48 HA3 0.04 -0.00 0.46 -0.51 4.01 3.99 2orcA11 SER 49 H 0.02 0.13 -1.06 -0.55 8.46 7.01 2orcA11 SER 49 HA 0.04 0.02 0.22 -0.75 4.49 4.02 2orcA11 SER 49 HB2 0.03 -0.06 0.03 -0.04 3.95 3.92 2orcA11 SER 49 HB3 0.02 0.17 -0.15 -0.04 3.93 3.93 2orcA11 VAL 50 H 0.07 0.14 0.05 -0.55 8.24 7.95 2orcA11 VAL 50 HA 0.07 0.08 0.68 -0.75 4.13 4.20 2orcA11 VAL 50 HB 0.06 -0.02 0.03 -0.04 2.12 2.14 2orcA11 VAL 50 HG13 0.07 -0.01 -0.23 -0.04 0.97 0.76 2orcA11 VAL 50 HG23 0.07 0.08 -0.12 -0.04 0.95 0.94 2orcA11 TYR 51 H 0.14 0.20 -0.05 -0.55 8.29 8.03 2orcA11 TYR 51 HA 0.03 0.20 0.87 -0.75 4.56 4.91 2orcA11 TYR 51 HB2 0.01 0.00 -0.15 -0.04 3.06 2.89 2orcA11 TYR 51 HB3 0.01 -0.04 0.14 -0.04 2.98 3.06 2orcA11 TYR 51 HD2 0.02 -0.00 -0.01 -0.04 7.15 7.12 2orcA11 TYR 51 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.80 2orcA11 ALA 52 H -1.20 0.22 0.18 -0.55 8.40 7.06 2orcA11 ALA 52 HA -0.07 0.07 0.80 -0.75 4.34 4.40 2orcA11 ALA 52 HB3 0.02 -0.02 -0.04 -0.04 1.41 1.33 2orcA11 GLU 53 H -0.02 0.31 -0.02 -0.55 8.60 8.32 2orcA11 GLU 53 HA -0.02 0.37 0.80 -0.75 4.29 4.69 2orcA11 GLU 53 HB2 0.19 -0.01 -0.30 -0.04 2.09 1.92 2orcA11 GLU 53 HB3 0.19 0.02 0.10 -0.04 1.99 2.26 2orcA11 GLU 53 HG2 0.12 0.12 -0.07 -0.04 2.34 2.47 2orcA11 GLU 53 HG3 0.13 0.00 0.01 -0.04 2.34 2.43 2orcA11 GLU 54 H -0.00 0.48 0.26 -0.55 8.60 8.80 2orcA11 GLU 54 HA -0.05 0.09 0.86 -0.75 4.29 4.45 2orcA11 GLU 54 HB2 -0.18 0.12 -0.09 -0.04 2.09 1.91 2orcA11 GLU 54 HB3 -0.19 -0.05 -0.00 -0.04 1.99 1.71 2orcA11 GLU 54 HG2 -0.03 0.08 -0.04 -0.04 2.34 2.31 2orcA11 GLU 54 HG3 0.01 -0.27 -0.02 -0.04 2.34 2.01 2orcA11 VAL 55 H 0.10 0.44 0.18 -0.55 8.24 8.41 2orcA11 VAL 55 HA 0.08 0.11 0.79 -0.75 4.13 4.36 2orcA11 VAL 55 HB 0.24 0.01 0.16 -0.04 2.12 2.49 2orcA11 VAL 55 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 2orcA11 VAL 55 HG23 0.25 0.06 -0.33 -0.04 0.95 0.89 2orcA11 LYS 56 H 0.04 0.23 0.24 -0.55 8.42 8.38 2orcA11 LYS 56 HA 0.04 0.17 0.80 -0.75 4.32 4.57 2orcA11 LYS 56 HB2 0.03 -0.08 0.00 -0.04 1.87 1.78 2orcA11 LYS 56 HB3 0.03 0.04 0.11 -0.04 1.79 1.94 2orcA11 LYS 56 HG2 0.03 0.34 -0.49 -0.04 1.46 1.29 2orcA11 LYS 56 HG3 0.02 -0.04 -0.36 -0.04 1.46 1.04 2orcA11 LYS 56 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.56 2orcA11 LYS 56 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2orcA11 LYS 56 HE2 0.02 -0.00 0.05 -0.04 2.99 3.02 2orcA11 LYS 56 HE3 0.02 0.05 0.03 -0.04 2.99 3.05 2orcA11 ASP 56 H 0.02 0.14 0.13 -0.55 8.40 8.13 2orcA11 ASP 56 HA 0.02 -0.00 0.34 -0.75 4.63 4.23 2orcA11 ASP 56 HB2 0.01 -0.01 0.22 -0.04 2.71 2.89 2orcA11 ASP 56 HB3 0.01 0.04 0.10 -0.04 2.70 2.80 2orcA11 GLY 56 H 0.02 0.11 0.21 -0.55 8.43 8.21 2orcA11 GLY 56 HA2 0.01 -0.05 0.39 -0.51 4.01 3.86 2orcA11 GLY 56 HA3 0.01 0.16 0.80 -0.51 4.01 4.48 2orcA11 GLU 56 H 0.02 0.46 0.08 -0.55 8.60 8.62 2orcA11 GLU 56 HA 0.02 0.01 0.47 -0.75 4.29 4.05 2orcA11 GLU 56 HB2 0.02 -0.04 -0.66 -0.04 2.09 1.37 2orcA11 GLU 56 HB3 0.02 0.10 -0.06 -0.04 1.99 2.01 2orcA11 GLU 56 HG2 0.02 -0.12 0.24 -0.04 2.34 2.45 2orcA11 GLU 56 HG3 0.02 0.10 0.20 -0.04 2.34 2.61 2orcA11 VAL 56 H 0.04 0.10 0.20 -0.55 8.24 8.02 2orcA11 VAL 56 HA 0.05 0.06 0.77 -0.75 4.13 4.26 2orcA11 VAL 56 HB 0.07 0.13 0.18 -0.04 2.12 2.47 2orcA11 VAL 56 HG13 0.06 -0.05 0.03 -0.04 0.97 0.98 2orcA11 VAL 56 HG23 0.05 -0.02 0.06 -0.04 0.95 1.00 2orcA11 LYS 56 H 0.04 0.23 0.24 -0.55 8.42 8.38 2orcA11 LYS 56 HA 0.04 0.17 0.80 -0.75 4.32 4.57 2orcA11 LYS 56 HB2 0.03 -0.08 0.00 -0.04 1.87 1.78 2orcA11 LYS 56 HB3 0.03 0.04 0.11 -0.04 1.79 1.94 2orcA11 LYS 56 HG2 0.03 0.34 -0.49 -0.04 1.46 1.29 2orcA11 LYS 56 HG3 0.02 -0.04 -0.36 -0.04 1.46 1.04 2orcA11 LYS 56 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.56 2orcA11 LYS 56 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2orcA11 LYS 56 HE2 0.02 -0.00 0.05 -0.04 2.99 3.02 2orcA11 LYS 56 HE3 0.02 0.05 0.03 -0.04 2.99 3.05 2orcA11 PRO 57 HA -0.05 0.33 0.60 -0.51 4.44 4.81 2orcA11 PRO 57 HB2 -0.01 -0.06 0.04 -0.04 2.28 2.20 2orcA11 PRO 57 HB3 -0.02 0.08 0.13 -0.04 2.02 2.18 2orcA11 PRO 57 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2orcA11 PRO 57 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 2orcA11 PRO 57 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 2orcA11 PRO 57 HD3 0.03 0.18 0.28 -0.04 3.65 4.09 2orcA11 PHE 58 H -0.03 0.26 0.00 -0.55 8.34 8.02 2orcA11 PHE 58 HA -0.06 -0.25 0.49 -0.75 4.62 4.04 2orcA11 PHE 58 HB2 -0.08 0.28 -0.21 -0.04 3.15 3.10 2orcA11 PHE 58 HB3 -0.11 -0.07 -0.23 -0.04 3.06 2.61 2orcA11 PHE 58 HD2 -0.06 0.02 -0.11 -0.04 7.28 7.09 2orcA11 PHE 58 HE2 -0.04 0.01 -0.07 -0.04 7.38 7.24 2orcA11 PHE 58 HZ -0.03 -0.00 -0.08 -0.04 7.32 7.17 2orcA11 PRO 59 HA -0.71 0.06 0.28 -0.51 4.44 3.56 2orcA11 PRO 59 HB2 -0.31 0.02 -0.02 -0.04 2.28 1.93 2orcA11 PRO 59 HB3 -0.75 0.03 -0.00 -0.04 2.02 1.26 2orcA11 PRO 59 HG2 -0.26 0.13 0.06 -0.04 2.03 1.92 2orcA11 PRO 59 HG3 -0.46 0.02 -0.03 -0.04 2.03 1.52 2orcA11 PRO 59 HD2 -0.21 0.08 0.14 -0.04 3.68 3.64 2orcA11 PRO 59 HD3 -0.29 0.19 0.36 -0.04 3.65 3.86 2orcA11 SER 60 H -0.05 0.22 -0.19 -0.55 8.46 7.89 2orcA11 SER 60 HA -0.05 0.05 0.36 -0.75 4.49 4.09 2orcA11 SER 60 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 2orcA11 SER 60 HB3 0.00 -0.09 -0.09 -0.04 3.93 3.72 2orcA11 ASN 61 H -0.07 0.38 0.19 -0.55 8.53 8.48 2orcA11 ASN 61 HA -0.03 -0.01 0.29 -0.75 4.76 4.26 2orcA11 ASN 61 HB2 -0.03 -0.04 0.17 -0.04 2.88 2.94 2orcA11 ASN 61 HB3 -0.02 0.22 0.33 -0.04 2.79 3.28 2orcA11 ASN 61 HD21 -0.06 0.02 -0.13 -0.04 7.03 6.82 2orcA11 ASN 61 HD22 -0.12 -0.05 -0.23 -0.04 7.74 7.30 2orcA11 LYS 62 H -0.05 0.01 0.10 -0.55 8.42 7.93 2orcA11 LYS 62 HA -0.04 0.06 0.43 -0.75 4.32 4.02 2orcA11 LYS 62 HB2 -0.07 0.21 -0.27 -0.04 1.87 1.70 2orcA11 LYS 62 HB3 -0.10 0.04 0.09 -0.04 1.79 1.78 2orcA11 LYS 62 HG2 -0.09 0.05 0.14 -0.04 1.46 1.52 2orcA11 LYS 62 HG3 -0.04 0.01 0.13 -0.04 1.46 1.52 2orcA11 LYS 62 HD2 -0.07 -0.05 0.06 -0.04 1.69 1.58 2orcA11 LYS 62 HD3 -0.04 -0.06 0.07 -0.04 1.68 1.62 2orcA11 LYS 62 HE2 -0.02 0.01 0.14 -0.04 2.99 3.09 2orcA11 LYS 62 HE3 -0.03 0.08 0.09 -0.04 2.99 3.09 2orcA11 LYS 63 H -0.03 0.03 0.11 -0.55 8.42 7.97 2orcA11 LYS 63 HA -0.04 0.14 0.44 -0.75 4.32 4.11 2orcA11 LYS 63 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.87 2orcA11 LYS 63 HB3 -0.02 -0.15 0.19 -0.04 1.79 1.77 2orcA11 LYS 63 HG2 -0.03 -0.02 0.07 -0.04 1.46 1.44 2orcA11 LYS 63 HG3 -0.02 0.04 0.07 -0.04 1.46 1.51 2orcA11 LYS 63 HD2 -0.01 0.06 0.04 -0.04 1.69 1.74 2orcA11 LYS 63 HD3 -0.01 -0.07 0.09 -0.04 1.68 1.65 2orcA11 LYS 63 HE2 -0.02 0.03 0.06 -0.04 2.99 3.03 2orcA11 LYS 63 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 2orcA11 THR 64 H -0.02 0.07 0.19 -0.55 8.28 7.96 2orcA11 THR 64 HA -0.03 0.21 0.56 -0.75 4.39 4.38 2orcA11 THR 64 HB -0.02 -0.11 0.16 -0.04 4.32 4.31 2orcA11 THR 64 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 2orcA11 THR 65 H -0.01 -0.09 0.05 -0.55 8.28 7.68 2orcA11 THR 65 HA -0.01 0.20 0.50 -0.75 4.39 4.33 2orcA11 THR 65 HB -0.01 0.15 -0.13 -0.04 4.32 4.28 2orcA11 THR 65 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 2orcA11 ALA 66 H -0.01 -0.09 -0.05 -0.55 8.40 7.71 2orcA11 ALA 66 HA -0.00 0.27 0.61 -0.75 4.34 4.46 2orcA11 ALA 66 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43