============================================================================= 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 -9.780 9.093 -9.174 -99.200 -91.000 PHE 14 1.000 -9.032 5.037 -12.499 -99.200 -91.000 TYR 26 0.840 -17.163 22.106 -18.645 -99.200 -91.000 HIS 35 0.900 -1.780 26.658 -10.105 -99.200 -91.000 PHE 41 1.000 -8.151 15.040 0.493 -99.200 -91.000 TYR 51 0.840 -19.162 11.401 -0.230 -99.200 -91.000 PHE 63 1.000 -14.574 20.922 -6.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2orcA17 MET 1 HA -0.01 -0.05 0.14 -0.75 4.52 3.84 2orcA17 MET 1 HB2 0.00 0.02 -0.03 -0.04 2.15 2.10 2orcA17 MET 1 HB3 -0.00 -0.09 0.13 -0.04 2.03 2.03 2orcA17 MET 1 HG2 -0.00 -0.01 0.05 -0.04 2.63 2.62 2orcA17 MET 1 HG3 0.00 0.00 0.02 -0.04 2.56 2.54 2orcA17 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2orcA17 GLU 2 H -0.01 0.14 0.13 -0.55 8.60 8.31 2orcA17 GLU 2 HA -0.02 0.25 0.75 -0.75 4.29 4.51 2orcA17 GLU 2 HB2 -0.04 -0.06 -0.06 -0.04 2.09 1.89 2orcA17 GLU 2 HB3 -0.03 0.09 -0.22 -0.04 1.99 1.78 2orcA17 GLU 2 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.24 2orcA17 GLU 2 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.25 2orcA17 GLN 3 H -0.04 0.36 -0.01 -0.55 8.47 8.23 2orcA17 GLN 3 HA -0.03 0.20 0.87 -0.75 4.36 4.65 2orcA17 GLN 3 HB2 -0.07 0.28 0.30 -0.04 2.15 2.62 2orcA17 GLN 3 HB3 -0.11 -0.06 0.22 -0.04 2.02 2.03 2orcA17 GLN 3 HG2 0.00 0.07 -0.44 -0.04 2.40 1.98 2orcA17 GLN 3 HG3 0.00 0.01 -0.12 -0.04 2.39 2.24 2orcA17 GLN 3 HE21 0.06 0.04 -0.07 -0.04 6.97 6.95 2orcA17 GLN 3 HE22 0.12 -0.01 -0.02 -0.04 7.69 7.73 2orcA17 ARG 4 H -0.04 0.24 -0.23 -0.55 8.46 7.87 2orcA17 ARG 4 HA -0.04 0.11 0.47 -0.75 4.34 4.12 2orcA17 ARG 4 HB2 -0.04 -0.03 0.02 -0.04 1.90 1.82 2orcA17 ARG 4 HB3 -0.03 0.01 0.17 -0.04 1.80 1.90 2orcA17 ARG 4 HG2 -0.05 -0.00 -0.07 -0.04 1.67 1.50 2orcA17 ARG 4 HG3 0.01 0.02 -0.15 -0.04 1.67 1.51 2orcA17 ARG 4 HD2 -0.04 -0.02 -0.07 -0.04 3.22 3.04 2orcA17 ARG 4 HD3 -0.06 0.01 -0.06 -0.04 3.22 3.06 2orcA17 ILE 5 H -0.23 0.58 0.25 -0.55 8.25 8.30 2orcA17 ILE 5 HA -0.00 0.08 0.62 -0.75 4.18 4.12 2orcA17 ILE 5 HB -0.82 0.09 0.09 -0.04 1.89 1.21 2orcA17 ILE 5 HG12 -0.06 -0.01 -0.14 -0.04 1.49 1.25 2orcA17 ILE 5 HG13 -0.27 0.17 -0.15 -0.04 1.21 0.92 2orcA17 ILE 5 HG23 0.18 -0.07 0.04 -0.04 0.93 1.03 2orcA17 ILE 5 HD13 -0.25 0.00 0.01 -0.04 0.88 0.59 2orcA17 THR 6 H 0.12 0.05 0.11 -0.55 8.28 8.01 2orcA17 THR 6 HA 0.20 0.25 0.48 -0.75 4.39 4.57 2orcA17 THR 6 HB 0.12 -0.39 -0.01 -0.04 4.32 4.01 2orcA17 THR 6 HG23 0.02 0.06 0.20 -0.04 1.22 1.46 2orcA17 LEU 7 H -0.02 0.17 0.15 -0.55 8.37 8.13 2orcA17 LEU 7 HA 0.16 0.24 0.62 -0.75 4.35 4.62 2orcA17 LEU 7 HB2 0.05 0.08 -0.13 -0.04 1.64 1.60 2orcA17 LEU 7 HB3 -0.07 0.01 0.05 -0.04 1.64 1.59 2orcA17 LEU 7 HG 0.05 -0.03 -0.45 -0.04 1.64 1.17 2orcA17 LEU 7 HD13 0.14 0.00 -0.06 -0.04 0.93 0.96 2orcA17 LEU 7 HD23 0.06 0.02 -0.17 -0.04 0.89 0.77 2orcA17 LYS 8 H 0.03 0.02 0.07 -0.55 8.42 7.99 2orcA17 LYS 8 HA 0.04 0.19 0.55 -0.75 4.32 4.35 2orcA17 LYS 8 HB2 0.01 0.08 0.05 -0.04 1.87 1.97 2orcA17 LYS 8 HB3 0.02 -0.11 0.20 -0.04 1.79 1.86 2orcA17 LYS 8 HG2 0.02 0.00 -0.07 -0.04 1.46 1.37 2orcA17 LYS 8 HG3 0.01 0.08 -0.05 -0.04 1.46 1.46 2orcA17 LYS 8 HD2 0.03 -0.09 -0.08 -0.04 1.69 1.51 2orcA17 LYS 8 HD3 0.03 -0.05 -0.71 -0.04 1.68 0.91 2orcA17 LYS 8 HE2 -0.00 0.02 -0.08 -0.04 2.99 2.89 2orcA17 LYS 8 HE3 0.01 0.05 -0.05 -0.04 2.99 2.96 2orcA17 ASP 9 H 0.07 0.14 0.07 -0.55 8.40 8.13 2orcA17 ASP 9 HA 0.07 0.12 0.30 -0.75 4.63 4.37 2orcA17 ASP 9 HB2 0.11 -0.14 0.13 -0.04 2.71 2.77 2orcA17 ASP 9 HB3 0.10 0.10 -0.00 -0.04 2.70 2.86 2orcA17 TYR 10 H 0.22 -0.05 -0.73 -0.55 8.29 7.19 2orcA17 TYR 10 HA 0.12 0.07 0.30 -0.75 4.56 4.30 2orcA17 TYR 10 HB2 0.07 -0.04 -0.10 -0.04 3.06 2.94 2orcA17 TYR 10 HB3 0.05 0.01 -0.21 -0.04 2.98 2.78 2orcA17 TYR 10 HD2 0.09 -0.00 -0.01 -0.04 7.15 7.19 2orcA17 TYR 10 HE2 -0.29 0.02 -0.06 -0.04 6.85 6.47 2orcA17 ALA 11 H 0.08 0.27 -0.40 -0.55 8.40 7.81 2orcA17 ALA 11 HA -0.20 0.02 0.27 -0.75 4.34 3.68 2orcA17 ALA 11 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2orcA17 MET 12 H 0.05 0.43 -0.75 -0.55 8.47 7.65 2orcA17 MET 12 HA 0.01 0.02 0.61 -0.75 4.52 4.40 2orcA17 MET 12 HB2 0.03 -0.04 -0.08 -0.04 2.15 2.02 2orcA17 MET 12 HB3 0.04 0.11 0.03 -0.04 2.03 2.18 2orcA17 MET 12 HG2 0.01 -0.00 0.12 -0.04 2.63 2.71 2orcA17 MET 12 HG3 0.01 -0.04 -0.01 -0.04 2.56 2.47 2orcA17 MET 12 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 2orcA17 ARG 13 H 0.09 0.42 -0.05 -0.55 8.46 8.37 2orcA17 ARG 13 HA 0.02 0.11 0.68 -0.75 4.34 4.40 2orcA17 ARG 13 HB2 0.15 0.09 0.10 -0.04 1.90 2.20 2orcA17 ARG 13 HB3 0.27 -0.00 0.02 -0.04 1.80 2.05 2orcA17 ARG 13 HG2 0.03 0.02 0.12 -0.04 1.67 1.79 2orcA17 ARG 13 HG3 0.05 -0.02 0.03 -0.04 1.67 1.70 2orcA17 ARG 13 HD2 0.08 -0.02 -0.01 -0.04 3.22 3.22 2orcA17 ARG 13 HD3 0.17 -0.04 -0.03 -0.04 3.22 3.28 2orcA17 PHE 14 H 0.07 0.15 -0.16 -0.55 8.34 7.86 2orcA17 PHE 14 HA -0.04 0.21 0.87 -0.75 4.62 4.91 2orcA17 PHE 14 HB2 -0.38 0.12 -0.01 -0.04 3.15 2.84 2orcA17 PHE 14 HB3 -0.28 -0.07 -0.09 -0.04 3.06 2.57 2orcA17 PHE 14 HD2 0.11 -0.05 -0.08 -0.04 7.28 7.23 2orcA17 PHE 14 HE2 0.10 -0.01 -0.02 -0.04 7.38 7.41 2orcA17 PHE 14 HZ 0.08 0.01 -0.02 -0.04 7.32 7.36 2orcA17 GLY 15 H 0.00 0.12 -0.15 -0.55 8.43 7.86 2orcA17 GLY 15 HA2 -0.01 0.03 0.41 -0.51 4.01 3.92 2orcA17 GLY 15 HA3 -0.00 0.17 0.89 -0.51 4.01 4.56 2orcA17 GLN 16 H -0.02 0.21 0.23 -0.55 8.47 8.34 2orcA17 GLN 16 HA -0.03 0.07 0.49 -0.75 4.36 4.13 2orcA17 GLN 16 HB2 -0.02 0.04 0.21 -0.04 2.15 2.35 2orcA17 GLN 16 HB3 -0.02 0.00 0.02 -0.04 2.02 1.99 2orcA17 GLN 16 HG2 -0.01 0.02 0.04 -0.04 2.40 2.41 2orcA17 GLN 16 HG3 -0.01 0.04 0.04 -0.04 2.39 2.42 2orcA17 GLN 16 HE21 -0.02 -0.01 0.24 -0.04 6.97 7.15 2orcA17 GLN 16 HE22 0.01 -0.04 0.06 -0.04 7.69 7.67 2orcA17 THR 17 H -0.03 0.12 -0.19 -0.55 8.28 7.63 2orcA17 THR 17 HA -0.04 0.09 0.54 -0.75 4.39 4.22 2orcA17 THR 17 HB -0.03 0.07 0.06 -0.04 4.32 4.37 2orcA17 THR 17 HG23 -0.04 0.01 0.00 -0.04 1.22 1.15 2orcA17 LYS 18 H -0.03 0.17 -0.56 -0.55 8.42 7.45 2orcA17 LYS 18 HA -0.02 0.14 0.48 -0.75 4.32 4.17 2orcA17 LYS 18 HB2 -0.01 0.13 -0.07 -0.04 1.87 1.87 2orcA17 LYS 18 HB3 0.03 0.03 -0.10 -0.04 1.79 1.72 2orcA17 LYS 18 HG2 0.02 -0.21 -0.01 -0.04 1.46 1.21 2orcA17 LYS 18 HG3 0.10 0.32 0.04 -0.04 1.46 1.88 2orcA17 LYS 18 HD2 0.06 0.05 -0.02 -0.04 1.69 1.73 2orcA17 LYS 18 HD3 0.03 0.01 -0.02 -0.04 1.68 1.67 2orcA17 LYS 18 HE2 0.00 0.05 -0.11 -0.04 2.99 2.89 2orcA17 LYS 18 HE3 -0.01 -0.23 -0.56 -0.04 2.99 2.15 2orcA17 THR 19 H -0.13 0.49 0.01 -0.55 8.28 8.11 2orcA17 THR 19 HA -0.14 0.08 0.29 -0.75 4.39 3.87 2orcA17 THR 19 HB -0.09 0.03 0.08 -0.04 4.32 4.31 2orcA17 THR 19 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.18 2orcA17 ALA 20 H -0.05 0.19 -0.63 -0.55 8.40 7.37 2orcA17 ALA 20 HA -0.02 0.02 0.47 -0.75 4.34 4.06 2orcA17 ALA 20 HB3 -0.04 -0.02 0.12 -0.04 1.41 1.43 2orcA17 LYS 21 H -0.04 0.40 -0.23 -0.55 8.42 8.00 2orcA17 LYS 21 HA -0.03 0.01 0.49 -0.75 4.32 4.04 2orcA17 LYS 21 HB2 -0.03 0.32 0.27 -0.04 1.87 2.38 2orcA17 LYS 21 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 2orcA17 LYS 21 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.38 2orcA17 LYS 21 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.41 2orcA17 LYS 21 HD2 -0.01 0.02 0.06 -0.04 1.69 1.72 2orcA17 LYS 21 HD3 -0.02 0.02 0.13 -0.04 1.68 1.77 2orcA17 LYS 21 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 2orcA17 LYS 21 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2orcA17 ASP 22 H -0.03 0.10 -0.91 -0.55 8.40 7.01 2orcA17 ASP 22 HA -0.01 0.12 0.60 -0.75 4.63 4.58 2orcA17 ASP 22 HB2 -0.03 0.07 0.13 -0.04 2.71 2.85 2orcA17 ASP 22 HB3 0.00 -0.04 -0.07 -0.04 2.70 2.55 2orcA17 LEU 23 H -0.02 0.24 -0.01 -0.55 8.37 8.02 2orcA17 LEU 23 HA -0.03 0.21 0.83 -0.75 4.35 4.60 2orcA17 LEU 23 HB2 -0.08 -0.00 -0.02 -0.04 1.64 1.49 2orcA17 LEU 23 HB3 -0.03 -0.02 -0.09 -0.04 1.64 1.46 2orcA17 LEU 23 HG -0.04 0.01 0.06 -0.04 1.64 1.62 2orcA17 LEU 23 HD13 -0.11 -0.03 -0.11 -0.04 0.93 0.65 2orcA17 LEU 23 HD23 0.01 -0.09 -0.00 -0.04 0.89 0.77 2orcA17 GLY 24 H -0.02 0.21 -0.03 -0.55 8.43 8.04 2orcA17 GLY 24 HA2 0.00 0.00 0.33 -0.51 4.01 3.84 2orcA17 GLY 24 HA3 -0.01 0.12 0.66 -0.51 4.01 4.28 2orcA17 VAL 25 H 0.01 0.47 0.26 -0.55 8.24 8.44 2orcA17 VAL 25 HA 0.09 0.14 0.79 -0.75 4.13 4.40 2orcA17 VAL 25 HB -0.01 -0.03 -0.04 -0.04 2.12 1.99 2orcA17 VAL 25 HG13 0.01 0.02 -0.15 -0.04 0.97 0.80 2orcA17 VAL 25 HG23 -0.14 0.09 -0.39 -0.04 0.95 0.47 2orcA17 TYR 26 H 0.33 0.16 0.13 -0.55 8.29 8.36 2orcA17 TYR 26 HA -0.01 0.14 0.53 -0.75 4.56 4.47 2orcA17 TYR 26 HB2 0.00 -0.02 0.22 -0.04 3.06 3.22 2orcA17 TYR 26 HB3 0.00 -0.10 0.09 -0.04 2.98 2.92 2orcA17 TYR 26 HD2 -0.01 -0.07 -0.05 -0.04 7.15 6.97 2orcA17 TYR 26 HE2 -0.01 0.05 -0.04 -0.04 6.85 6.81 2orcA17 GLN 27 H -0.02 0.23 0.18 -0.55 8.47 8.31 2orcA17 GLN 27 HA 0.03 0.11 0.31 -0.75 4.36 4.05 2orcA17 GLN 27 HB2 0.00 -0.02 0.11 -0.04 2.15 2.21 2orcA17 GLN 27 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 2orcA17 GLN 27 HG2 -0.02 -0.04 -0.04 -0.04 2.40 2.27 2orcA17 GLN 27 HG3 -0.03 0.10 0.04 -0.04 2.39 2.46 2orcA17 GLN 27 HE21 -0.09 0.05 0.04 -0.04 6.97 6.93 2orcA17 GLN 27 HE22 -0.11 -0.07 0.12 -0.04 7.69 7.59 2orcA17 SER 28 H 0.13 -0.02 -0.74 -0.55 8.46 7.28 2orcA17 SER 28 HA 0.06 0.10 0.43 -0.75 4.49 4.34 2orcA17 SER 28 HB2 0.07 0.08 0.03 -0.04 3.95 4.09 2orcA17 SER 28 HB3 0.13 -0.03 0.07 -0.04 3.93 4.05 2orcA17 ALA 29 H 0.12 0.11 0.01 -0.55 8.40 8.09 2orcA17 ALA 29 HA 0.09 0.04 0.32 -0.75 4.34 4.04 2orcA17 ALA 29 HB3 0.10 0.03 0.09 -0.04 1.41 1.58 2orcA17 ILE 30 H 0.09 0.24 -1.01 -0.55 8.25 7.02 2orcA17 ILE 30 HA 0.14 0.06 0.37 -0.75 4.18 4.00 2orcA17 ILE 30 HB 0.05 0.17 0.15 -0.04 1.89 2.22 2orcA17 ILE 30 HG12 0.06 0.09 -0.15 -0.04 1.49 1.45 2orcA17 ILE 30 HG13 0.04 0.01 -0.13 -0.04 1.21 1.08 2orcA17 ILE 30 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.84 2orcA17 ILE 30 HD13 0.08 -0.04 -0.29 -0.04 0.88 0.59 2orcA17 ASN 31 H 0.06 0.50 0.12 -0.55 8.53 8.67 2orcA17 ASN 31 HA 0.05 -0.02 0.42 -0.75 4.76 4.45 2orcA17 ASN 31 HB2 0.05 0.14 0.26 -0.04 2.88 3.28 2orcA17 ASN 31 HB3 0.07 0.02 0.05 -0.04 2.79 2.88 2orcA17 ASN 31 HD21 0.01 0.00 0.10 -0.04 7.03 7.10 2orcA17 ASN 31 HD22 -0.08 0.02 0.05 -0.04 7.74 7.68 2orcA17 LYS 32 H 0.07 0.27 -0.96 -0.55 8.42 7.24 2orcA17 LYS 32 HA 0.04 0.14 0.74 -0.75 4.32 4.49 2orcA17 LYS 32 HB2 0.06 0.05 0.03 -0.04 1.87 1.97 2orcA17 LYS 32 HB3 0.02 0.02 -0.04 -0.04 1.79 1.75 2orcA17 LYS 32 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 2orcA17 LYS 32 HG3 0.04 -0.02 -0.17 -0.04 1.46 1.28 2orcA17 LYS 32 HD2 0.03 -0.06 -0.16 -0.04 1.69 1.47 2orcA17 LYS 32 HD3 0.03 -0.00 -0.09 -0.04 1.68 1.58 2orcA17 LYS 32 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2orcA17 LYS 32 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2orcA17 ALA 33 H 0.05 0.49 0.06 -0.55 8.40 8.45 2orcA17 ALA 33 HA -0.15 0.08 0.50 -0.75 4.34 4.02 2orcA17 ALA 33 HB3 -0.18 0.04 0.10 -0.04 1.41 1.33 2orcA17 ILE 34 H 0.03 0.18 -0.50 -0.55 8.25 7.41 2orcA17 ILE 34 HA -0.03 0.14 0.80 -0.75 4.18 4.34 2orcA17 ILE 34 HB 0.04 -0.00 0.06 -0.04 1.89 1.95 2orcA17 ILE 34 HG12 0.00 -0.11 -0.17 -0.04 1.49 1.17 2orcA17 ILE 34 HG13 0.04 0.14 -0.15 -0.04 1.21 1.20 2orcA17 ILE 34 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 2orcA17 ILE 34 HD13 0.04 -0.04 -0.26 -0.04 0.88 0.57 2orcA17 HIS 35 H 0.12 0.24 -0.11 -0.55 8.41 8.12 2orcA17 HIS 35 HA -0.01 0.03 0.42 -0.75 4.63 4.32 2orcA17 HIS 35 HB2 -0.00 -0.06 0.29 -0.04 3.26 3.45 2orcA17 HIS 35 HB3 -0.01 0.08 0.25 -0.04 3.20 3.48 2orcA17 HIS 35 HD2 0.00 -0.02 0.02 -0.04 6.97 6.93 2orcA17 HIS 35 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.71 2orcA17 ALA 36 H 0.02 0.21 -0.37 -0.55 8.40 7.71 2orcA17 ALA 36 HA -0.11 0.02 0.33 -0.75 4.34 3.83 2orcA17 ALA 36 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 2orcA17 GLY 37 H 0.00 0.21 -0.79 -0.55 8.43 7.30 2orcA17 GLY 37 HA2 0.00 0.02 0.29 -0.51 4.01 3.82 2orcA17 GLY 37 HA3 -0.00 0.10 0.66 -0.51 4.01 4.26 2orcA17 ARG 38 H -0.06 0.02 -0.11 -0.55 8.46 7.75 2orcA17 ARG 38 HA -0.06 0.11 0.44 -0.75 4.34 4.07 2orcA17 ARG 38 HB2 -0.14 0.35 0.17 -0.04 1.90 2.23 2orcA17 ARG 38 HB3 -0.17 -0.15 0.12 -0.04 1.80 1.56 2orcA17 ARG 38 HG2 -0.09 0.05 -0.15 -0.04 1.67 1.44 2orcA17 ARG 38 HG3 -0.14 0.00 -0.00 -0.04 1.67 1.49 2orcA17 ARG 38 HD2 -0.14 -0.08 0.03 -0.04 3.22 2.99 2orcA17 ARG 38 HD3 -0.09 0.03 -0.02 -0.04 3.22 3.09 2orcA17 LYS 39 H -0.10 0.11 0.07 -0.55 8.42 7.96 2orcA17 LYS 39 HA -0.19 0.19 0.92 -0.75 4.32 4.48 2orcA17 LYS 39 HB2 0.03 0.01 0.18 -0.04 1.87 2.05 2orcA17 LYS 39 HB3 0.22 -0.03 0.30 -0.04 1.79 2.24 2orcA17 LYS 39 HG2 0.03 0.19 -0.08 -0.04 1.46 1.56 2orcA17 LYS 39 HG3 0.08 -0.01 0.01 -0.04 1.46 1.49 2orcA17 LYS 39 HD2 0.45 -0.03 0.04 -0.04 1.69 2.11 2orcA17 LYS 39 HD3 0.32 -0.01 0.06 -0.04 1.68 2.01 2orcA17 LYS 39 HE2 0.10 0.01 0.01 -0.04 2.99 3.07 2orcA17 LYS 39 HE3 0.15 -0.03 0.01 -0.04 2.99 3.07 2orcA17 ILE 40 H -0.46 0.13 0.03 -0.55 8.25 7.40 2orcA17 ILE 40 HA -0.17 0.22 1.03 -0.75 4.18 4.50 2orcA17 ILE 40 HB -0.19 -0.08 0.03 -0.04 1.89 1.60 2orcA17 ILE 40 HG12 -0.22 0.04 -0.07 -0.04 1.49 1.20 2orcA17 ILE 40 HG13 -0.26 -0.14 -0.12 -0.04 1.21 0.64 2orcA17 ILE 40 HG23 0.15 0.05 0.03 -0.04 0.93 1.11 2orcA17 ILE 40 HD13 -0.67 0.01 -0.02 -0.04 0.88 0.15 2orcA17 PHE 41 H 0.09 0.50 0.40 -0.55 8.34 8.78 2orcA17 PHE 41 HA 0.05 -0.04 0.60 -0.75 4.62 4.48 2orcA17 PHE 41 HB2 0.05 0.02 -0.08 -0.04 3.15 3.10 2orcA17 PHE 41 HB3 0.02 0.04 -0.06 -0.04 3.06 3.03 2orcA17 PHE 41 HD2 0.03 0.01 -0.14 -0.04 7.28 7.14 2orcA17 PHE 41 HE2 0.02 0.01 -0.07 -0.04 7.38 7.30 2orcA17 PHE 41 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.22 2orcA17 LEU 42 H 0.13 0.66 0.14 -0.55 8.37 8.76 2orcA17 LEU 42 HA 0.12 0.27 1.01 -0.75 4.35 5.00 2orcA17 LEU 42 HB2 0.01 0.07 0.07 -0.04 1.64 1.75 2orcA17 LEU 42 HB3 0.05 -0.03 -0.10 -0.04 1.64 1.52 2orcA17 LEU 42 HG 0.10 0.16 -0.34 -0.04 1.64 1.52 2orcA17 LEU 42 HD13 0.15 -0.02 -0.29 -0.04 0.93 0.73 2orcA17 LEU 42 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.81 2orcA17 THR 43 H 0.17 0.56 0.19 -0.55 8.28 8.65 2orcA17 THR 43 HA -0.04 0.13 0.61 -0.75 4.39 4.34 2orcA17 THR 43 HB 0.04 0.00 -0.01 -0.04 4.32 4.31 2orcA17 THR 43 HG23 0.06 0.05 0.13 -0.04 1.22 1.42 2orcA17 ILE 44 H -0.12 0.59 0.24 -0.55 8.25 8.41 2orcA17 ILE 44 HA -0.01 0.23 0.78 -0.75 4.18 4.43 2orcA17 ILE 44 HB -0.12 -0.03 0.20 -0.04 1.89 1.90 2orcA17 ILE 44 HG12 -0.02 0.03 -0.05 -0.04 1.49 1.41 2orcA17 ILE 44 HG13 -0.09 -0.12 -0.26 -0.04 1.21 0.70 2orcA17 ILE 44 HG23 -0.03 -0.03 -0.08 -0.04 0.93 0.74 2orcA17 ILE 44 HD13 -0.68 0.08 0.14 -0.04 0.88 0.38 2orcA17 ASN 45 H -0.00 0.33 0.12 -0.55 8.53 8.43 2orcA17 ASN 45 HA -0.02 0.14 0.36 -0.75 4.76 4.49 2orcA17 ASN 45 HB2 0.00 -0.22 0.14 -0.04 2.88 2.76 2orcA17 ASN 45 HB3 -0.00 0.09 0.09 -0.04 2.79 2.93 2orcA17 ASN 45 HD21 0.00 -0.00 0.03 -0.04 7.03 7.02 2orcA17 ASN 45 HD22 0.00 0.05 0.01 -0.04 7.74 7.75 2orcA17 ALA 46 H -0.02 0.01 -0.81 -0.55 8.40 7.04 2orcA17 ALA 46 HA 0.01 0.03 0.23 -0.75 4.34 3.85 2orcA17 ALA 46 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 2orcA17 ASP 47 H 0.00 0.00 -0.78 -0.55 8.40 7.08 2orcA17 ASP 47 HA 0.02 0.18 0.49 -0.75 4.63 4.57 2orcA17 ASP 47 HB2 0.01 -0.11 0.02 -0.04 2.71 2.58 2orcA17 ASP 47 HB3 0.01 0.02 0.03 -0.04 2.70 2.73 2orcA17 GLY 48 H 0.00 -0.11 -0.34 -0.55 8.43 7.44 2orcA17 GLY 48 HA2 -0.00 0.04 0.18 -0.51 4.01 3.72 2orcA17 GLY 48 HA3 0.01 0.25 0.77 -0.51 4.01 4.53 2orcA17 SER 49 H 0.01 -0.04 -0.10 -0.55 8.46 7.78 2orcA17 SER 49 HA 0.02 0.14 0.39 -0.75 4.49 4.28 2orcA17 SER 49 HB2 0.02 0.09 0.08 -0.04 3.95 4.09 2orcA17 SER 49 HB3 0.01 -0.19 0.15 -0.04 3.93 3.86 2orcA17 VAL 50 H 0.03 0.22 0.16 -0.55 8.24 8.10 2orcA17 VAL 50 HA 0.04 0.09 0.80 -0.75 4.13 4.30 2orcA17 VAL 50 HB 0.01 0.07 0.03 -0.04 2.12 2.20 2orcA17 VAL 50 HG13 0.04 -0.02 -0.26 -0.04 0.97 0.69 2orcA17 VAL 50 HG23 0.02 0.03 -0.32 -0.04 0.95 0.64 2orcA17 TYR 51 H 0.14 0.32 -0.04 -0.55 8.29 8.16 2orcA17 TYR 51 HA 0.00 0.16 0.94 -0.75 4.56 4.91 2orcA17 TYR 51 HB2 -0.00 -0.02 -0.05 -0.04 3.06 2.95 2orcA17 TYR 51 HB3 -0.00 0.09 0.20 -0.04 2.98 3.23 2orcA17 TYR 51 HD2 0.01 -0.09 -0.15 -0.04 7.15 6.88 2orcA17 TYR 51 HE2 0.02 -0.04 -0.09 -0.04 6.85 6.70 2orcA17 ALA 52 H -0.32 0.14 0.12 -0.55 8.40 7.80 2orcA17 ALA 52 HA 0.05 0.22 0.92 -0.75 4.34 4.78 2orcA17 ALA 52 HB3 -0.06 -0.09 0.11 -0.04 1.41 1.34 2orcA17 GLU 53 H 0.14 0.55 0.43 -0.55 8.60 9.18 2orcA17 GLU 53 HA 0.07 0.03 0.51 -0.75 4.29 4.16 2orcA17 GLU 53 HB2 0.22 0.01 -0.03 -0.04 2.09 2.26 2orcA17 GLU 53 HB3 0.38 0.06 -0.48 -0.04 1.99 1.91 2orcA17 GLU 53 HG2 0.27 0.03 -0.08 -0.04 2.34 2.52 2orcA17 GLU 53 HG3 0.29 0.00 -0.28 -0.04 2.34 2.31 2orcA17 GLU 54 H 0.11 0.19 0.09 -0.55 8.60 8.45 2orcA17 GLU 54 HA 0.17 0.22 1.13 -0.75 4.29 5.06 2orcA17 GLU 54 HB2 0.04 0.06 0.06 -0.04 2.09 2.21 2orcA17 GLU 54 HB3 0.04 -0.19 0.16 -0.04 1.99 1.96 2orcA17 GLU 54 HG2 -0.04 0.18 -0.05 -0.04 2.34 2.38 2orcA17 GLU 54 HG3 -0.11 -0.04 -0.04 -0.04 2.34 2.11 2orcA17 VAL 55 H 0.15 0.44 0.26 -0.55 8.24 8.53 2orcA17 VAL 55 HA 0.08 0.11 0.86 -0.75 4.13 4.42 2orcA17 VAL 55 HB 0.17 0.02 0.14 -0.04 2.12 2.41 2orcA17 VAL 55 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.86 2orcA17 VAL 55 HG23 0.15 0.02 -0.34 -0.04 0.95 0.74 2orcA17 LYS 56 H 0.06 0.13 0.12 -0.55 8.42 8.17 2orcA17 LYS 56 HA 0.04 0.26 0.92 -0.75 4.32 4.79 2orcA17 LYS 56 HB2 0.03 -0.08 0.02 -0.04 1.87 1.79 2orcA17 LYS 56 HB3 0.04 0.08 -0.04 -0.04 1.79 1.82 2orcA17 LYS 56 HG2 0.03 -0.04 -0.41 -0.04 1.46 0.99 2orcA17 LYS 56 HG3 0.01 -0.01 -0.13 -0.04 1.46 1.30 2orcA17 LYS 56 HD2 0.02 0.01 -0.10 -0.04 1.69 1.58 2orcA17 LYS 56 HD3 0.03 0.14 -0.35 -0.04 1.68 1.46 2orcA17 LYS 56 HE2 0.02 -0.01 -0.19 -0.04 2.99 2.77 2orcA17 LYS 56 HE3 0.01 -0.00 -0.18 -0.04 2.99 2.79 2orcA17 ASP 56 H 0.01 0.15 0.10 -0.55 8.40 8.12 2orcA17 ASP 56 HA 0.01 -0.00 0.33 -0.75 4.63 4.22 2orcA17 ASP 56 HB2 0.01 0.00 0.18 -0.04 2.71 2.86 2orcA17 ASP 56 HB3 0.01 0.01 0.21 -0.04 2.70 2.89 2orcA17 GLY 56 H 0.01 0.10 0.21 -0.55 8.43 8.21 2orcA17 GLY 56 HA2 0.01 -0.04 0.39 -0.51 4.01 3.86 2orcA17 GLY 56 HA3 0.01 0.12 0.69 -0.51 4.01 4.32 2orcA17 GLU 56 H 0.02 0.37 0.12 -0.55 8.60 8.57 2orcA17 GLU 56 HA 0.02 0.05 0.52 -0.75 4.29 4.13 2orcA17 GLU 56 HB2 0.02 -0.03 -0.57 -0.04 2.09 1.46 2orcA17 GLU 56 HB3 0.02 0.05 -0.13 -0.04 1.99 1.88 2orcA17 GLU 56 HG2 0.02 -0.12 0.20 -0.04 2.34 2.40 2orcA17 GLU 56 HG3 0.02 0.11 0.20 -0.04 2.34 2.63 2orcA17 VAL 56 H 0.04 0.13 0.19 -0.55 8.24 8.05 2orcA17 VAL 56 HA 0.06 0.16 0.81 -0.75 4.13 4.41 2orcA17 VAL 56 HB 0.09 0.09 0.15 -0.04 2.12 2.41 2orcA17 VAL 56 HG13 0.04 -0.04 0.03 -0.04 0.97 0.96 2orcA17 VAL 56 HG23 0.06 -0.02 0.14 -0.04 0.95 1.09 2orcA17 LYS 56 H 0.06 0.13 0.12 -0.55 8.42 8.17 2orcA17 LYS 56 HA 0.04 0.26 0.92 -0.75 4.32 4.79 2orcA17 LYS 56 HB2 0.03 -0.08 0.02 -0.04 1.87 1.79 2orcA17 LYS 56 HB3 0.04 0.08 -0.04 -0.04 1.79 1.82 2orcA17 LYS 56 HG2 0.03 -0.04 -0.41 -0.04 1.46 0.99 2orcA17 LYS 56 HG3 0.01 -0.01 -0.13 -0.04 1.46 1.30 2orcA17 LYS 56 HD2 0.02 0.01 -0.10 -0.04 1.69 1.58 2orcA17 LYS 56 HD3 0.03 0.14 -0.35 -0.04 1.68 1.46 2orcA17 LYS 56 HE2 0.02 -0.01 -0.19 -0.04 2.99 2.77 2orcA17 LYS 56 HE3 0.01 -0.00 -0.18 -0.04 2.99 2.79 2orcA17 PRO 57 HA -0.01 0.08 0.36 -0.51 4.44 4.37 2orcA17 PRO 57 HB2 -0.09 -0.05 0.05 -0.04 2.28 2.15 2orcA17 PRO 57 HB3 -0.22 0.20 0.13 -0.04 2.02 2.10 2orcA17 PRO 57 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 2orcA17 PRO 57 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2orcA17 PRO 57 HD2 0.02 0.11 0.19 -0.04 3.68 3.95 2orcA17 PRO 57 HD3 0.03 0.24 0.29 -0.04 3.65 4.17 2orcA17 PHE 58 H 0.12 0.21 0.05 -0.55 8.34 8.17 2orcA17 PHE 58 HA -0.04 0.18 0.89 -0.75 4.62 4.89 2orcA17 PHE 58 HB2 -0.02 0.10 -0.11 -0.04 3.15 3.07 2orcA17 PHE 58 HB3 -0.03 -0.00 -0.10 -0.04 3.06 2.89 2orcA17 PHE 58 HD2 -0.02 -0.01 -0.06 -0.04 7.28 7.14 2orcA17 PHE 58 HE2 -0.02 -0.03 -0.08 -0.04 7.38 7.21 2orcA17 PHE 58 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 2orcA17 PRO 59 HA -0.25 0.09 0.35 -0.51 4.44 4.12 2orcA17 PRO 59 HB2 -0.25 0.07 0.20 -0.04 2.28 2.27 2orcA17 PRO 59 HB3 -0.69 -0.04 0.09 -0.04 2.02 1.34 2orcA17 PRO 59 HG2 -0.29 0.16 -0.02 -0.04 2.03 1.84 2orcA17 PRO 59 HG3 -0.54 -0.05 -0.01 -0.04 2.03 1.38 2orcA17 PRO 59 HD2 -0.33 0.12 0.01 -0.04 3.68 3.44 2orcA17 PRO 59 HD3 -0.72 0.08 0.24 -0.04 3.65 3.21 2orcA17 SER 60 H -0.11 -0.07 -0.32 -0.55 8.46 7.42 2orcA17 SER 60 HA -0.09 0.06 0.34 -0.75 4.49 4.05 2orcA17 SER 60 HB2 -0.12 -0.13 -0.16 -0.04 3.95 3.50 2orcA17 SER 60 HB3 -0.06 0.09 -0.09 -0.04 3.93 3.82 2orcA17 ASN 61 H -0.04 0.18 0.21 -0.55 8.53 8.34 2orcA17 ASN 61 HA -0.01 0.15 0.61 -0.75 4.76 4.76 2orcA17 ASN 61 HB2 -0.03 0.04 -0.11 -0.04 2.88 2.74 2orcA17 ASN 61 HB3 -0.02 -0.17 0.09 -0.04 2.79 2.66 2orcA17 ASN 61 HD21 -0.01 -0.12 0.05 -0.04 7.03 6.90 2orcA17 ASN 61 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.72 2orcA17 LYS 62 H -0.01 0.14 0.04 -0.55 8.42 8.05 2orcA17 LYS 62 HA -0.01 0.21 0.68 -0.75 4.32 4.45 2orcA17 LYS 62 HB2 -0.00 -0.04 -0.19 -0.04 1.87 1.61 2orcA17 LYS 62 HB3 0.00 -0.02 0.23 -0.04 1.79 1.95 2orcA17 LYS 62 HG2 -0.00 0.08 0.16 -0.04 1.46 1.66 2orcA17 LYS 62 HG3 0.00 0.00 -0.01 -0.04 1.46 1.41 2orcA17 LYS 62 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2orcA17 LYS 62 HD3 0.00 -0.04 0.10 -0.04 1.68 1.70 2orcA17 LYS 62 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 2orcA17 LYS 62 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 2orcA17 LYS 63 H -0.01 0.17 -0.04 -0.55 8.42 7.98 2orcA17 LYS 63 HA -0.00 0.14 0.84 -0.75 4.32 4.55 2orcA17 LYS 63 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 2orcA17 LYS 63 HB3 -0.01 0.02 0.17 -0.04 1.79 1.93 2orcA17 LYS 63 HG2 -0.01 0.01 -0.23 -0.04 1.46 1.19 2orcA17 LYS 63 HG3 -0.01 0.01 0.00 -0.04 1.46 1.43 2orcA17 LYS 63 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2orcA17 LYS 63 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2orcA17 LYS 63 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2orcA17 LYS 63 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 2orcA17 THR 64 H -0.00 0.20 0.05 -0.55 8.28 7.97 2orcA17 THR 64 HA -0.00 0.04 0.28 -0.75 4.39 3.96 2orcA17 THR 64 HB -0.00 -0.03 0.13 -0.04 4.32 4.38 2orcA17 THR 64 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 2orcA17 THR 65 H -0.00 0.06 0.08 -0.55 8.28 7.87 2orcA17 THR 65 HA -0.00 0.12 0.39 -0.75 4.39 4.14 2orcA17 THR 65 HB -0.00 0.29 -0.14 -0.04 4.32 4.43 2orcA17 THR 65 HG23 0.00 -0.04 -0.11 -0.04 1.22 1.03 2orcA17 ALA 66 H -0.00 0.18 0.07 -0.55 8.40 8.09 2orcA17 ALA 66 HA -0.00 0.04 0.22 -0.75 4.34 3.84 2orcA17 ALA 66 HB3 -0.00 0.01 -0.18 -0.04 1.41 1.20