============================================================================= 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 -8.649 8.723 -9.238 -99.200 -91.000 PHE 14 1.000 -7.013 5.864 -13.218 -99.200 -91.000 TYR 26 0.840 -17.322 21.111 -19.296 -99.200 -91.000 HIS 35 0.900 -4.873 27.512 -7.480 -99.200 -91.000 PHE 41 1.000 -9.530 14.136 1.583 -99.200 -91.000 TYR 51 0.840 -20.564 7.793 -4.160 -99.200 -91.000 PHE 63 1.000 -15.493 18.869 -7.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2orcA7 MET 1 HA -0.01 0.01 0.16 -0.75 4.52 3.92 2orcA7 MET 1 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.11 2orcA7 MET 1 HB3 -0.01 -0.09 -0.12 -0.04 2.03 1.77 2orcA7 MET 1 HG2 -0.01 -0.02 -0.12 -0.04 2.63 2.44 2orcA7 MET 1 HG3 -0.01 0.07 0.02 -0.04 2.56 2.60 2orcA7 MET 1 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.05 2orcA7 GLU 2 H -0.02 0.15 0.04 -0.55 8.60 8.23 2orcA7 GLU 2 HA -0.03 -0.00 0.35 -0.75 4.29 3.86 2orcA7 GLU 2 HB2 -0.03 -0.02 -0.08 -0.04 2.09 1.93 2orcA7 GLU 2 HB3 -0.03 0.24 -0.11 -0.04 1.99 2.05 2orcA7 GLU 2 HG2 -0.04 -0.10 -0.10 -0.04 2.34 2.07 2orcA7 GLU 2 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.24 2orcA7 GLN 3 H -0.04 0.23 -0.07 -0.55 8.47 8.03 2orcA7 GLN 3 HA -0.08 0.26 0.81 -0.75 4.36 4.60 2orcA7 GLN 3 HB2 -0.10 -0.07 0.05 -0.04 2.15 1.99 2orcA7 GLN 3 HB3 -0.22 -0.01 0.14 -0.04 2.02 1.90 2orcA7 GLN 3 HG2 -0.05 0.19 -0.55 -0.04 2.40 1.95 2orcA7 GLN 3 HG3 -0.05 -0.06 -0.19 -0.04 2.39 2.05 2orcA7 GLN 3 HE21 -0.03 0.09 -0.09 -0.04 6.97 6.90 2orcA7 GLN 3 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.56 2orcA7 ARG 4 H -0.05 0.27 -0.20 -0.55 8.46 7.93 2orcA7 ARG 4 HA -0.01 0.30 0.58 -0.75 4.34 4.46 2orcA7 ARG 4 HB2 -0.03 -0.02 0.04 -0.04 1.90 1.84 2orcA7 ARG 4 HB3 -0.01 -0.01 0.18 -0.04 1.80 1.92 2orcA7 ARG 4 HG2 0.04 -0.04 -0.08 -0.04 1.67 1.55 2orcA7 ARG 4 HG3 0.03 0.04 -0.22 -0.04 1.67 1.47 2orcA7 ARG 4 HD2 -0.04 -0.00 -0.09 -0.04 3.22 3.05 2orcA7 ARG 4 HD3 -0.05 0.00 -0.03 -0.04 3.22 3.10 2orcA7 ILE 5 H -0.19 0.55 0.14 -0.55 8.25 8.21 2orcA7 ILE 5 HA -0.04 0.04 0.69 -0.75 4.18 4.12 2orcA7 ILE 5 HB -0.75 0.07 0.12 -0.04 1.89 1.29 2orcA7 ILE 5 HG12 -0.20 0.00 -0.16 -0.04 1.49 1.09 2orcA7 ILE 5 HG13 -0.35 0.12 -0.20 -0.04 1.21 0.74 2orcA7 ILE 5 HG23 -0.05 -0.04 -0.02 -0.04 0.93 0.77 2orcA7 ILE 5 HD13 -0.68 -0.00 -0.02 -0.04 0.88 0.14 2orcA7 THR 6 H 0.04 0.09 0.16 -0.55 8.28 8.02 2orcA7 THR 6 HA -0.08 0.19 0.27 -0.75 4.39 4.03 2orcA7 THR 6 HB -0.19 -0.01 0.20 -0.04 4.32 4.29 2orcA7 THR 6 HG23 -0.01 0.06 0.17 -0.04 1.22 1.40 2orcA7 LEU 7 H -0.11 0.12 0.03 -0.55 8.37 7.86 2orcA7 LEU 7 HA 0.11 0.24 0.59 -0.75 4.35 4.53 2orcA7 LEU 7 HB2 0.04 0.12 -0.04 -0.04 1.64 1.72 2orcA7 LEU 7 HB3 -0.10 -0.05 0.07 -0.04 1.64 1.53 2orcA7 LEU 7 HG -0.01 -0.06 -0.45 -0.04 1.64 1.08 2orcA7 LEU 7 HD13 0.12 0.00 -0.03 -0.04 0.93 0.98 2orcA7 LEU 7 HD23 -0.06 0.06 -0.18 -0.04 0.89 0.67 2orcA7 LYS 8 H -0.06 -0.01 0.02 -0.55 8.42 7.81 2orcA7 LYS 8 HA -0.00 0.17 0.47 -0.75 4.32 4.21 2orcA7 LYS 8 HB2 -0.06 0.07 0.11 -0.04 1.87 1.95 2orcA7 LYS 8 HB3 -0.04 -0.11 0.15 -0.04 1.79 1.75 2orcA7 LYS 8 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.38 2orcA7 LYS 8 HG3 -0.04 0.09 -0.04 -0.04 1.46 1.43 2orcA7 LYS 8 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 2orcA7 LYS 8 HD3 -0.00 -0.03 -0.25 -0.04 1.68 1.35 2orcA7 LYS 8 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 2orcA7 LYS 8 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.90 2orcA7 ASP 9 H -0.01 0.10 0.02 -0.55 8.40 7.96 2orcA7 ASP 9 HA 0.04 0.10 0.29 -0.75 4.63 4.31 2orcA7 ASP 9 HB2 0.01 -0.04 0.16 -0.04 2.71 2.80 2orcA7 ASP 9 HB3 0.05 0.02 0.00 -0.04 2.70 2.74 2orcA7 TYR 10 H 0.15 0.02 -0.58 -0.55 8.29 7.33 2orcA7 TYR 10 HA -0.01 0.02 0.25 -0.75 4.56 4.07 2orcA7 TYR 10 HB2 -0.03 0.01 -0.20 -0.04 3.06 2.79 2orcA7 TYR 10 HB3 -0.03 0.02 -0.14 -0.04 2.98 2.78 2orcA7 TYR 10 HD2 -0.08 0.04 0.03 -0.04 7.15 7.10 2orcA7 TYR 10 HE2 -0.75 0.01 -0.06 -0.04 6.85 6.01 2orcA7 ALA 11 H 0.03 0.31 -0.48 -0.55 8.40 7.71 2orcA7 ALA 11 HA -0.16 -0.10 0.33 -0.75 4.34 3.66 2orcA7 ALA 11 HB3 -0.03 0.08 0.07 -0.04 1.41 1.48 2orcA7 MET 12 H 0.06 0.51 -0.46 -0.55 8.47 8.03 2orcA7 MET 12 HA 0.04 -0.05 0.35 -0.75 4.52 4.11 2orcA7 MET 12 HB2 0.04 -0.05 0.03 -0.04 2.15 2.12 2orcA7 MET 12 HB3 0.06 0.11 0.08 -0.04 2.03 2.25 2orcA7 MET 12 HG2 0.04 -0.00 -0.06 -0.04 2.63 2.56 2orcA7 MET 12 HG3 0.03 -0.01 0.06 -0.04 2.56 2.60 2orcA7 MET 12 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 2orcA7 ARG 13 H 0.16 0.46 -0.17 -0.55 8.46 8.36 2orcA7 ARG 13 HA 0.12 0.06 0.53 -0.75 4.34 4.29 2orcA7 ARG 13 HB2 0.27 0.09 0.15 -0.04 1.90 2.36 2orcA7 ARG 13 HB3 0.27 -0.03 -0.00 -0.04 1.80 1.99 2orcA7 ARG 13 HG2 0.10 -0.00 0.00 -0.04 1.67 1.73 2orcA7 ARG 13 HG3 0.10 -0.03 -0.09 -0.04 1.67 1.61 2orcA7 ARG 13 HD2 0.10 -0.06 -0.13 -0.04 3.22 3.09 2orcA7 ARG 13 HD3 0.10 0.00 -0.04 -0.04 3.22 3.24 2orcA7 PHE 14 H 0.27 0.34 -0.17 -0.55 8.34 8.23 2orcA7 PHE 14 HA 0.03 0.14 0.76 -0.75 4.62 4.80 2orcA7 PHE 14 HB2 -0.13 0.12 0.07 -0.04 3.15 3.17 2orcA7 PHE 14 HB3 -0.13 -0.10 0.06 -0.04 3.06 2.85 2orcA7 PHE 14 HD2 0.06 -0.03 -0.21 -0.04 7.28 7.06 2orcA7 PHE 14 HE2 0.09 0.00 -0.05 -0.04 7.38 7.39 2orcA7 PHE 14 HZ 0.10 -0.01 -0.03 -0.04 7.32 7.33 2orcA7 GLY 15 H 0.09 0.13 0.21 -0.55 8.43 8.32 2orcA7 GLY 15 HA2 0.02 0.10 0.39 -0.51 4.01 4.01 2orcA7 GLY 15 HA3 0.01 0.06 0.57 -0.51 4.01 4.14 2orcA7 GLN 16 H 0.01 0.25 0.16 -0.55 8.47 8.34 2orcA7 GLN 16 HA -0.01 0.09 0.43 -0.75 4.36 4.12 2orcA7 GLN 16 HB2 0.01 0.02 0.19 -0.04 2.15 2.33 2orcA7 GLN 16 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 2orcA7 GLN 16 HG2 0.01 0.03 0.01 -0.04 2.40 2.42 2orcA7 GLN 16 HG3 0.02 0.03 0.03 -0.04 2.39 2.42 2orcA7 GLN 16 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 2orcA7 GLN 16 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 2orcA7 THR 17 H 0.00 0.11 -0.20 -0.55 8.28 7.64 2orcA7 THR 17 HA 0.00 0.11 0.48 -0.75 4.39 4.23 2orcA7 THR 17 HB 0.00 -0.02 0.07 -0.04 4.32 4.33 2orcA7 THR 17 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.02 2orcA7 LYS 18 H 0.00 0.15 -0.54 -0.55 8.42 7.47 2orcA7 LYS 18 HA 0.03 0.13 0.48 -0.75 4.32 4.20 2orcA7 LYS 18 HB2 0.05 0.02 0.01 -0.04 1.87 1.91 2orcA7 LYS 18 HB3 0.22 0.03 -0.06 -0.04 1.79 1.94 2orcA7 LYS 18 HG2 0.01 -0.03 -0.08 -0.04 1.46 1.32 2orcA7 LYS 18 HG3 -0.06 0.11 -0.13 -0.04 1.46 1.35 2orcA7 LYS 18 HD2 -0.19 0.05 -0.05 -0.04 1.69 1.45 2orcA7 LYS 18 HD3 0.36 -0.01 -0.09 -0.04 1.68 1.89 2orcA7 LYS 18 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.95 2orcA7 LYS 18 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 2orcA7 THR 19 H -0.06 0.53 0.09 -0.55 8.28 8.29 2orcA7 THR 19 HA -0.22 0.05 0.32 -0.75 4.39 3.79 2orcA7 THR 19 HB -0.09 0.06 0.16 -0.04 4.32 4.41 2orcA7 THR 19 HG23 -0.06 0.03 -0.11 -0.04 1.22 1.04 2orcA7 ALA 20 H -0.03 0.18 -0.72 -0.55 8.40 7.28 2orcA7 ALA 20 HA -0.04 0.12 0.44 -0.75 4.34 4.10 2orcA7 ALA 20 HB3 -0.01 -0.00 -0.00 -0.04 1.41 1.35 2orcA7 LYS 21 H -0.02 0.36 -0.24 -0.55 8.42 7.96 2orcA7 LYS 21 HA -0.05 0.01 0.51 -0.75 4.32 4.04 2orcA7 LYS 21 HB2 -0.00 0.10 0.24 -0.04 1.87 2.17 2orcA7 LYS 21 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.81 2orcA7 LYS 21 HG2 -0.02 -0.08 -0.04 -0.04 1.46 1.27 2orcA7 LYS 21 HG3 -0.01 0.01 0.06 -0.04 1.46 1.48 2orcA7 LYS 21 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 2orcA7 LYS 21 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 2orcA7 LYS 21 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2orcA7 LYS 21 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2orcA7 ASP 22 H -0.04 0.26 -0.64 -0.55 8.40 7.44 2orcA7 ASP 22 HA 0.00 0.08 0.58 -0.75 4.63 4.53 2orcA7 ASP 22 HB2 -0.06 0.17 0.18 -0.04 2.71 2.96 2orcA7 ASP 22 HB3 -0.00 -0.03 -0.00 -0.04 2.70 2.62 2orcA7 LEU 23 H -0.06 0.29 -0.05 -0.55 8.37 8.00 2orcA7 LEU 23 HA -0.08 0.23 0.85 -0.75 4.35 4.60 2orcA7 LEU 23 HB2 -0.14 -0.00 0.12 -0.04 1.64 1.57 2orcA7 LEU 23 HB3 -0.07 0.05 -0.00 -0.04 1.64 1.58 2orcA7 LEU 23 HG -0.07 0.03 0.12 -0.04 1.64 1.68 2orcA7 LEU 23 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.75 2orcA7 LEU 23 HD23 -0.01 -0.07 -0.04 -0.04 0.89 0.72 2orcA7 GLY 24 H -0.09 0.12 -0.34 -0.55 8.43 7.58 2orcA7 GLY 24 HA2 -0.15 -0.00 0.29 -0.51 4.01 3.64 2orcA7 GLY 24 HA3 -0.14 0.02 0.37 -0.51 4.01 3.74 2orcA7 VAL 25 H -0.13 0.31 -0.09 -0.55 8.24 7.78 2orcA7 VAL 25 HA -0.21 0.11 0.86 -0.75 4.13 4.13 2orcA7 VAL 25 HB -0.07 -0.03 0.08 -0.04 2.12 2.05 2orcA7 VAL 25 HG13 -0.07 -0.00 -0.15 -0.04 0.97 0.70 2orcA7 VAL 25 HG23 -0.23 0.02 -0.22 -0.04 0.95 0.48 2orcA7 TYR 26 H -0.25 0.16 0.11 -0.55 8.29 7.75 2orcA7 TYR 26 HA -0.01 0.09 0.29 -0.75 4.56 4.18 2orcA7 TYR 26 HB2 -0.01 -0.07 0.11 -0.04 3.06 3.05 2orcA7 TYR 26 HB3 -0.00 -0.13 0.14 -0.04 2.98 2.94 2orcA7 TYR 26 HD2 -0.01 -0.03 0.07 -0.04 7.15 7.14 2orcA7 TYR 26 HE2 -0.01 0.03 0.02 -0.04 6.85 6.85 2orcA7 GLN 27 H 0.16 0.15 0.17 -0.55 8.47 8.40 2orcA7 GLN 27 HA 0.06 0.19 0.47 -0.75 4.36 4.32 2orcA7 GLN 27 HB2 0.06 -0.03 0.16 -0.04 2.15 2.30 2orcA7 GLN 27 HB3 0.04 0.02 0.01 -0.04 2.02 2.05 2orcA7 GLN 27 HG2 0.03 -0.02 -0.03 -0.04 2.40 2.34 2orcA7 GLN 27 HG3 0.04 0.10 0.00 -0.04 2.39 2.49 2orcA7 GLN 27 HE21 0.03 -0.01 0.01 -0.04 6.97 6.97 2orcA7 GLN 27 HE22 0.04 0.04 0.01 -0.04 7.69 7.74 2orcA7 SER 28 H 0.10 0.05 -0.17 -0.55 8.46 7.88 2orcA7 SER 28 HA 0.03 0.12 0.42 -0.75 4.49 4.32 2orcA7 SER 28 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 2orcA7 SER 28 HB3 0.03 -0.08 0.11 -0.04 3.93 3.95 2orcA7 ALA 29 H 0.12 0.08 -0.13 -0.55 8.40 7.92 2orcA7 ALA 29 HA 0.11 0.05 0.25 -0.75 4.34 3.99 2orcA7 ALA 29 HB3 0.12 0.03 -0.01 -0.04 1.41 1.50 2orcA7 ILE 30 H 0.10 0.08 -1.26 -0.55 8.25 6.62 2orcA7 ILE 30 HA 0.18 0.09 0.34 -0.75 4.18 4.03 2orcA7 ILE 30 HB 0.07 0.13 0.08 -0.04 1.89 2.13 2orcA7 ILE 30 HG12 0.07 0.09 -0.09 -0.04 1.49 1.51 2orcA7 ILE 30 HG13 0.03 -0.01 -0.02 -0.04 1.21 1.18 2orcA7 ILE 30 HG23 0.05 -0.04 -0.06 -0.04 0.93 0.83 2orcA7 ILE 30 HD13 0.09 -0.02 -0.08 -0.04 0.88 0.83 2orcA7 ASN 31 H 0.06 0.48 0.13 -0.55 8.53 8.65 2orcA7 ASN 31 HA 0.06 -0.02 0.38 -0.75 4.76 4.43 2orcA7 ASN 31 HB2 0.03 0.09 0.13 -0.04 2.88 3.09 2orcA7 ASN 31 HB3 0.06 -0.03 0.13 -0.04 2.79 2.91 2orcA7 ASN 31 HD21 0.04 0.15 0.11 -0.04 7.03 7.28 2orcA7 ASN 31 HD22 0.03 -0.07 0.05 -0.04 7.74 7.71 2orcA7 LYS 32 H 0.08 0.31 -1.10 -0.55 8.42 7.15 2orcA7 LYS 32 HA 0.03 0.06 0.66 -0.75 4.32 4.32 2orcA7 LYS 32 HB2 0.08 0.05 -0.03 -0.04 1.87 1.92 2orcA7 LYS 32 HB3 0.06 0.04 -0.08 -0.04 1.79 1.78 2orcA7 LYS 32 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 2orcA7 LYS 32 HG3 0.01 -0.03 -0.17 -0.04 1.46 1.22 2orcA7 LYS 32 HD2 0.01 -0.03 -0.15 -0.04 1.69 1.47 2orcA7 LYS 32 HD3 0.04 -0.08 -0.43 -0.04 1.68 1.18 2orcA7 LYS 32 HE2 0.03 0.04 -0.07 -0.04 2.99 2.95 2orcA7 LYS 32 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 2orcA7 ALA 33 H 0.09 0.52 0.02 -0.55 8.40 8.48 2orcA7 ALA 33 HA -0.12 0.10 0.54 -0.75 4.34 4.10 2orcA7 ALA 33 HB3 -0.31 0.01 0.11 -0.04 1.41 1.18 2orcA7 ILE 34 H 0.01 0.15 -0.37 -0.55 8.25 7.49 2orcA7 ILE 34 HA -0.10 0.22 0.63 -0.75 4.18 4.17 2orcA7 ILE 34 HB 0.02 -0.06 -0.00 -0.04 1.89 1.82 2orcA7 ILE 34 HG12 -0.06 -0.08 -0.22 -0.04 1.49 1.10 2orcA7 ILE 34 HG13 0.01 0.22 -0.16 -0.04 1.21 1.24 2orcA7 ILE 34 HG23 -0.03 -0.03 -0.16 -0.04 0.93 0.67 2orcA7 ILE 34 HD13 0.02 -0.04 -0.27 -0.04 0.88 0.55 2orcA7 HIS 35 H 0.10 0.23 -0.19 -0.55 8.41 8.01 2orcA7 HIS 35 HA -0.02 0.04 0.46 -0.75 4.63 4.35 2orcA7 HIS 35 HB2 -0.01 -0.07 0.23 -0.04 3.26 3.37 2orcA7 HIS 35 HB3 -0.01 0.05 0.29 -0.04 3.20 3.48 2orcA7 HIS 35 HD2 -0.00 -0.04 0.02 -0.04 6.97 6.90 2orcA7 HIS 35 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2orcA7 ALA 36 H 0.12 0.24 -0.03 -0.55 8.40 8.19 2orcA7 ALA 36 HA 0.10 0.09 0.60 -0.75 4.34 4.37 2orcA7 ALA 36 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 2orcA7 GLY 37 H -0.02 -0.05 -1.00 -0.55 8.43 6.81 2orcA7 GLY 37 HA2 -0.06 0.13 0.84 -0.51 4.01 4.41 2orcA7 GLY 37 HA3 -0.12 0.01 0.30 -0.51 4.01 3.69 2orcA7 ARG 38 H -0.05 0.10 -0.30 -0.55 8.46 7.66 2orcA7 ARG 38 HA -0.11 0.06 0.33 -0.75 4.34 3.87 2orcA7 ARG 38 HB2 -0.05 0.04 0.05 -0.04 1.90 1.89 2orcA7 ARG 38 HB3 -0.05 -0.10 0.11 -0.04 1.80 1.72 2orcA7 ARG 38 HG2 -0.06 -0.03 0.05 -0.04 1.67 1.59 2orcA7 ARG 38 HG3 -0.08 -0.10 0.11 -0.04 1.67 1.55 2orcA7 ARG 38 HD2 -0.08 -0.05 -0.29 -0.04 3.22 2.76 2orcA7 ARG 38 HD3 -0.08 0.06 -0.02 -0.04 3.22 3.14 2orcA7 LYS 39 H -0.10 0.04 0.15 -0.55 8.42 7.95 2orcA7 LYS 39 HA -0.03 -0.03 0.41 -0.75 4.32 3.91 2orcA7 LYS 39 HB2 -0.00 0.09 -0.67 -0.04 1.87 1.24 2orcA7 LYS 39 HB3 0.10 -0.04 0.12 -0.04 1.79 1.92 2orcA7 LYS 39 HG2 0.05 -0.10 0.17 -0.04 1.46 1.54 2orcA7 LYS 39 HG3 0.14 -0.02 0.14 -0.04 1.46 1.68 2orcA7 LYS 39 HD2 0.02 -0.04 0.15 -0.04 1.69 1.78 2orcA7 LYS 39 HD3 -0.00 -0.05 -0.06 -0.04 1.68 1.53 2orcA7 LYS 39 HE2 0.05 0.01 0.07 -0.04 2.99 3.08 2orcA7 LYS 39 HE3 0.03 -0.01 0.06 -0.04 2.99 3.03 2orcA7 ILE 40 H -0.61 -0.02 0.11 -0.55 8.25 7.18 2orcA7 ILE 40 HA -0.23 0.33 0.98 -0.75 4.18 4.51 2orcA7 ILE 40 HB -0.31 -0.44 0.08 -0.04 1.89 1.17 2orcA7 ILE 40 HG12 -0.24 0.54 -0.25 -0.04 1.49 1.50 2orcA7 ILE 40 HG13 -0.26 -0.35 -0.27 -0.04 1.21 0.28 2orcA7 ILE 40 HG23 -0.21 0.04 -0.02 -0.04 0.93 0.70 2orcA7 ILE 40 HD13 -0.17 -0.04 0.03 -0.04 0.88 0.66 2orcA7 PHE 41 H -0.00 0.58 0.19 -0.55 8.34 8.55 2orcA7 PHE 41 HA 0.02 -0.06 0.50 -0.75 4.62 4.33 2orcA7 PHE 41 HB2 0.01 0.05 -0.12 -0.04 3.15 3.05 2orcA7 PHE 41 HB3 0.00 0.00 -0.14 -0.04 3.06 2.88 2orcA7 PHE 41 HD2 -0.01 0.01 -0.23 -0.04 7.28 7.02 2orcA7 PHE 41 HE2 -0.01 -0.03 -0.07 -0.04 7.38 7.23 2orcA7 PHE 41 HZ -0.01 -0.05 0.01 -0.04 7.32 7.23 2orcA7 LEU 42 H 0.13 0.42 -0.07 -0.55 8.37 8.31 2orcA7 LEU 42 HA 0.16 0.21 1.05 -0.75 4.35 5.02 2orcA7 LEU 42 HB2 0.16 0.27 0.15 -0.04 1.64 2.18 2orcA7 LEU 42 HB3 0.16 -0.03 0.01 -0.04 1.64 1.73 2orcA7 LEU 42 HG 0.18 0.02 -0.12 -0.04 1.64 1.68 2orcA7 LEU 42 HD13 0.13 0.03 -0.40 -0.04 0.93 0.66 2orcA7 LEU 42 HD23 0.17 0.01 -0.17 -0.04 0.89 0.86 2orcA7 THR 43 H 0.17 0.25 0.12 -0.55 8.28 8.26 2orcA7 THR 43 HA 0.00 0.12 0.75 -0.75 4.39 4.51 2orcA7 THR 43 HB 0.03 -0.03 0.17 -0.04 4.32 4.46 2orcA7 THR 43 HG23 -0.06 0.02 -0.09 -0.04 1.22 1.05 2orcA7 ILE 44 H -0.05 0.44 0.14 -0.55 8.25 8.23 2orcA7 ILE 44 HA 0.08 0.30 0.45 -0.75 4.18 4.26 2orcA7 ILE 44 HB -0.09 -0.05 0.07 -0.04 1.89 1.77 2orcA7 ILE 44 HG12 0.05 0.02 -0.04 -0.04 1.49 1.48 2orcA7 ILE 44 HG13 -0.07 0.01 -0.03 -0.04 1.21 1.07 2orcA7 ILE 44 HG23 0.02 0.02 -0.04 -0.04 0.93 0.89 2orcA7 ILE 44 HD13 -0.64 -0.01 0.06 -0.04 0.88 0.24 2orcA7 ASN 45 H 0.03 0.09 0.01 -0.55 8.53 8.11 2orcA7 ASN 45 HA 0.02 -0.10 0.38 -0.75 4.76 4.31 2orcA7 ASN 45 HB2 0.01 0.01 0.18 -0.04 2.88 3.03 2orcA7 ASN 45 HB3 -0.01 -0.04 -0.53 -0.04 2.79 2.17 2orcA7 ASN 45 HD21 -0.01 0.04 0.15 -0.04 7.03 7.17 2orcA7 ASN 45 HD22 -0.01 0.08 0.10 -0.04 7.74 7.86 2orcA7 ALA 46 H 0.02 0.19 0.20 -0.55 8.40 8.27 2orcA7 ALA 46 HA 0.03 0.05 0.36 -0.75 4.34 4.02 2orcA7 ALA 46 HB3 0.08 0.04 -0.20 -0.04 1.41 1.28 2orcA7 ASP 47 H 0.03 -0.20 -0.46 -0.55 8.40 7.23 2orcA7 ASP 47 HA 0.02 0.02 0.22 -0.75 4.63 4.13 2orcA7 ASP 47 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 2orcA7 ASP 47 HB3 0.03 0.14 0.39 -0.04 2.70 3.22 2orcA7 GLY 48 H 0.03 -0.22 -0.07 -0.55 8.43 7.64 2orcA7 GLY 48 HA2 0.04 -0.12 0.33 -0.51 4.01 3.75 2orcA7 GLY 48 HA3 0.03 0.14 0.46 -0.51 4.01 4.13 2orcA7 SER 49 H 0.06 0.19 -0.61 -0.55 8.46 7.55 2orcA7 SER 49 HA -0.02 0.05 0.38 -0.75 4.49 4.15 2orcA7 SER 49 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.86 2orcA7 SER 49 HB3 0.09 0.05 -0.10 -0.04 3.93 3.93 2orcA7 VAL 50 H -0.04 0.23 0.21 -0.55 8.24 8.09 2orcA7 VAL 50 HA 0.07 -0.04 0.41 -0.75 4.13 3.82 2orcA7 VAL 50 HB -0.03 0.09 0.16 -0.04 2.12 2.31 2orcA7 VAL 50 HG13 0.05 0.00 -0.25 -0.04 0.97 0.73 2orcA7 VAL 50 HG23 0.05 0.00 -0.01 -0.04 0.95 0.95 2orcA7 TYR 51 H 0.22 0.35 0.04 -0.55 8.29 8.35 2orcA7 TYR 51 HA 0.03 0.13 0.67 -0.75 4.56 4.63 2orcA7 TYR 51 HB2 0.02 0.32 0.29 -0.04 3.06 3.65 2orcA7 TYR 51 HB3 0.04 -0.10 0.02 -0.04 2.98 2.91 2orcA7 TYR 51 HD2 0.02 0.15 -0.03 -0.04 7.15 7.25 2orcA7 TYR 51 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.75 2orcA7 ALA 52 H 0.14 0.15 0.08 -0.55 8.40 8.23 2orcA7 ALA 52 HA 0.21 0.18 0.99 -0.75 4.34 4.96 2orcA7 ALA 52 HB3 0.25 -0.01 0.12 -0.04 1.41 1.73 2orcA7 GLU 53 H 0.19 0.36 0.19 -0.55 8.60 8.79 2orcA7 GLU 53 HA 0.15 0.13 0.75 -0.75 4.29 4.56 2orcA7 GLU 53 HB2 0.14 -0.02 0.07 -0.04 2.09 2.24 2orcA7 GLU 53 HB3 0.12 0.00 -0.06 -0.04 1.99 2.01 2orcA7 GLU 53 HG2 0.05 -0.03 -0.04 -0.04 2.34 2.28 2orcA7 GLU 53 HG3 0.09 0.03 0.01 -0.04 2.34 2.42 2orcA7 GLU 54 H 0.11 0.34 0.40 -0.55 8.60 8.91 2orcA7 GLU 54 HA 0.11 0.18 1.00 -0.75 4.29 4.82 2orcA7 GLU 54 HB2 0.05 0.22 0.09 -0.04 2.09 2.41 2orcA7 GLU 54 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 2orcA7 GLU 54 HG2 -0.11 0.03 0.18 -0.04 2.34 2.40 2orcA7 GLU 54 HG3 -0.15 -0.02 -0.19 -0.04 2.34 1.94 2orcA7 VAL 55 H 0.11 0.62 0.15 -0.55 8.24 8.57 2orcA7 VAL 55 HA 0.06 0.07 0.66 -0.75 4.13 4.16 2orcA7 VAL 55 HB 0.20 -0.02 0.09 -0.04 2.12 2.35 2orcA7 VAL 55 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 2orcA7 VAL 55 HG23 0.08 0.05 -0.39 -0.04 0.95 0.65 2orcA7 LYS 56 H 0.06 0.36 0.34 -0.55 8.42 8.63 2orcA7 LYS 56 HA 0.06 0.02 0.48 -0.75 4.32 4.12 2orcA7 LYS 56 HB2 0.06 -0.04 0.13 -0.04 1.87 1.98 2orcA7 LYS 56 HB3 0.04 0.20 -0.28 -0.04 1.79 1.72 2orcA7 LYS 56 HG2 0.04 -0.03 -0.25 -0.04 1.46 1.18 2orcA7 LYS 56 HG3 0.07 0.05 -0.15 -0.04 1.46 1.39 2orcA7 LYS 56 HD2 0.06 -0.03 -0.05 -0.04 1.69 1.64 2orcA7 LYS 56 HD3 0.09 0.03 -0.05 -0.04 1.68 1.72 2orcA7 LYS 56 HE2 0.04 0.01 -0.07 -0.04 2.99 2.94 2orcA7 LYS 56 HE3 0.04 -0.00 -0.09 -0.04 2.99 2.89 2orcA7 ASP 56 H 0.03 0.23 0.08 -0.55 8.40 8.19 2orcA7 ASP 56 HA 0.01 -0.03 0.25 -0.75 4.63 4.12 2orcA7 ASP 56 HB2 0.01 0.00 0.15 -0.04 2.71 2.83 2orcA7 ASP 56 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 2orcA7 GLY 56 H 0.01 -0.06 -0.03 -0.55 8.43 7.81 2orcA7 GLY 56 HA2 0.01 -0.06 0.36 -0.51 4.01 3.81 2orcA7 GLY 56 HA3 0.01 0.15 0.67 -0.51 4.01 4.33 2orcA7 GLU 56 H 0.02 0.41 0.06 -0.55 8.60 8.54 2orcA7 GLU 56 HA 0.01 -0.02 0.48 -0.75 4.29 4.02 2orcA7 GLU 56 HB2 0.01 0.07 -0.64 -0.04 2.09 1.50 2orcA7 GLU 56 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.90 2orcA7 GLU 56 HG2 0.02 -0.07 0.18 -0.04 2.34 2.42 2orcA7 GLU 56 HG3 0.01 0.02 0.12 -0.04 2.34 2.45 2orcA7 VAL 56 H 0.02 0.10 0.16 -0.55 8.24 7.97 2orcA7 VAL 56 HA 0.04 0.11 0.73 -0.75 4.13 4.25 2orcA7 VAL 56 HB 0.04 0.20 0.27 -0.04 2.12 2.58 2orcA7 VAL 56 HG13 0.02 -0.05 -0.04 -0.04 0.97 0.86 2orcA7 VAL 56 HG23 0.02 -0.02 0.01 -0.04 0.95 0.92 2orcA7 LYS 56 H 0.06 0.36 0.34 -0.55 8.42 8.63 2orcA7 LYS 56 HA 0.06 0.02 0.48 -0.75 4.32 4.12 2orcA7 LYS 56 HB2 0.06 -0.04 0.13 -0.04 1.87 1.98 2orcA7 LYS 56 HB3 0.04 0.20 -0.28 -0.04 1.79 1.72 2orcA7 LYS 56 HG2 0.04 -0.03 -0.25 -0.04 1.46 1.18 2orcA7 LYS 56 HG3 0.07 0.05 -0.15 -0.04 1.46 1.39 2orcA7 LYS 56 HD2 0.06 -0.03 -0.05 -0.04 1.69 1.64 2orcA7 LYS 56 HD3 0.09 0.03 -0.05 -0.04 1.68 1.72 2orcA7 LYS 56 HE2 0.04 0.01 -0.07 -0.04 2.99 2.94 2orcA7 LYS 56 HE3 0.04 -0.00 -0.09 -0.04 2.99 2.89 2orcA7 PRO 57 HA 0.13 0.19 0.55 -0.51 4.44 4.80 2orcA7 PRO 57 HB2 0.07 -0.05 0.04 -0.04 2.28 2.30 2orcA7 PRO 57 HB3 0.08 0.06 0.11 -0.04 2.02 2.23 2orcA7 PRO 57 HG2 0.05 -0.01 0.08 -0.04 2.03 2.11 2orcA7 PRO 57 HG3 0.07 0.05 0.07 -0.04 2.03 2.18 2orcA7 PRO 57 HD2 0.07 0.09 0.17 -0.04 3.68 3.97 2orcA7 PRO 57 HD3 0.06 0.15 0.26 -0.04 3.65 4.07 2orcA7 PHE 58 H 0.12 0.16 0.00 -0.55 8.34 8.07 2orcA7 PHE 58 HA 0.02 -0.26 0.55 -0.75 4.62 4.17 2orcA7 PHE 58 HB2 0.03 0.25 0.04 -0.04 3.15 3.42 2orcA7 PHE 58 HB3 0.03 0.15 -0.18 -0.04 3.06 3.02 2orcA7 PHE 58 HD2 0.02 -0.03 -0.01 -0.04 7.28 7.21 2orcA7 PHE 58 HE2 0.01 -0.05 -0.07 -0.04 7.38 7.24 2orcA7 PHE 58 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.18 2orcA7 PRO 59 HA -0.08 0.05 0.37 -0.51 4.44 4.26 2orcA7 PRO 59 HB2 -0.12 0.07 0.10 -0.04 2.28 2.29 2orcA7 PRO 59 HB3 -0.17 -0.01 0.09 -0.04 2.02 1.88 2orcA7 PRO 59 HG2 -0.22 0.06 0.11 -0.04 2.03 1.95 2orcA7 PRO 59 HG3 -0.45 -0.02 0.06 -0.04 2.03 1.58 2orcA7 PRO 59 HD2 -0.24 0.07 0.20 -0.04 3.68 3.66 2orcA7 PRO 59 HD3 -0.53 0.17 0.41 -0.04 3.65 3.67 2orcA7 SER 60 H 0.10 0.19 -0.17 -0.55 8.46 8.04 2orcA7 SER 60 HA 0.02 0.05 0.35 -0.75 4.49 4.16 2orcA7 SER 60 HB2 0.05 -0.01 0.06 -0.04 3.95 4.01 2orcA7 SER 60 HB3 0.09 0.06 -0.17 -0.04 3.93 3.87 2orcA7 ASN 61 H 0.02 0.17 0.07 -0.55 8.53 8.24 2orcA7 ASN 61 HA 0.01 0.04 0.55 -0.75 4.76 4.61 2orcA7 ASN 61 HB2 -0.01 0.18 -0.45 -0.04 2.88 2.56 2orcA7 ASN 61 HB3 -0.00 -0.02 0.07 -0.04 2.79 2.79 2orcA7 ASN 61 HD21 -0.00 0.15 0.00 -0.04 7.03 7.13 2orcA7 ASN 61 HD22 0.00 -0.06 0.01 -0.04 7.74 7.65 2orcA7 LYS 62 H 0.01 0.15 -0.04 -0.55 8.42 8.00 2orcA7 LYS 62 HA 0.01 0.03 0.37 -0.75 4.32 3.98 2orcA7 LYS 62 HB2 0.02 0.00 -0.67 -0.04 1.87 1.18 2orcA7 LYS 62 HB3 0.02 0.04 0.09 -0.04 1.79 1.89 2orcA7 LYS 62 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 2orcA7 LYS 62 HG3 0.01 -0.02 0.15 -0.04 1.46 1.56 2orcA7 LYS 62 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 2orcA7 LYS 62 HD3 0.02 0.06 0.04 -0.04 1.68 1.75 2orcA7 LYS 62 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 2orcA7 LYS 62 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 2orcA7 LYS 63 H 0.01 0.10 0.08 -0.55 8.42 8.06 2orcA7 LYS 63 HA 0.01 0.06 0.36 -0.75 4.32 4.00 2orcA7 LYS 63 HB2 0.01 -0.06 0.18 -0.04 1.87 1.96 2orcA7 LYS 63 HB3 0.01 -0.01 0.06 -0.04 1.79 1.80 2orcA7 LYS 63 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 2orcA7 LYS 63 HG3 0.01 0.04 0.08 -0.04 1.46 1.55 2orcA7 LYS 63 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 2orcA7 LYS 63 HD3 0.01 -0.06 0.09 -0.04 1.68 1.67 2orcA7 LYS 63 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 2orcA7 LYS 63 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 2orcA7 THR 64 H 0.01 -0.03 -0.07 -0.55 8.28 7.64 2orcA7 THR 64 HA 0.01 -0.05 0.34 -0.75 4.39 3.93 2orcA7 THR 64 HB 0.01 0.43 -0.07 -0.04 4.32 4.65 2orcA7 THR 64 HG23 0.01 -0.02 0.03 -0.04 1.22 1.20 2orcA7 THR 65 H 0.01 0.11 0.12 -0.55 8.28 7.97 2orcA7 THR 65 HA 0.01 -0.00 0.31 -0.75 4.39 3.95 2orcA7 THR 65 HB 0.01 -0.05 -0.03 -0.04 4.32 4.21 2orcA7 THR 65 HG23 0.01 0.03 -0.23 -0.04 1.22 0.99 2orcA7 ALA 66 H 0.01 -0.15 -0.91 -0.55 8.40 6.80 2orcA7 ALA 66 HA 0.01 0.06 0.15 -0.75 4.34 3.80 2orcA7 ALA 66 HB3 0.01 0.12 -0.09 -0.04 1.41 1.40