============================================================================= 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 -10.060 8.512 -9.459 -99.200 -91.000 PHE 14 1.000 -8.807 5.133 -12.259 -99.200 -91.000 TYR 26 0.840 -18.782 23.023 -18.639 -99.200 -91.000 HIS 35 0.900 -2.912 25.841 -10.477 -99.200 -91.000 PHE 41 1.000 -8.174 14.158 1.442 -99.200 -91.000 TYR 51 0.840 -19.311 9.145 0.347 -99.200 -91.000 PHE 63 1.000 -15.046 18.754 -6.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2orcA10 MET 1 HA 0.27 -0.10 0.18 -0.75 4.52 4.11 2orcA10 MET 1 HB2 0.10 0.00 0.02 -0.04 2.15 2.24 2orcA10 MET 1 HB3 0.15 0.04 -0.09 -0.04 2.03 2.09 2orcA10 MET 1 HG2 0.41 0.01 0.01 -0.04 2.63 3.02 2orcA10 MET 1 HG3 0.22 -0.03 0.02 -0.04 2.56 2.72 2orcA10 MET 1 HE3 -0.21 0.01 0.01 -0.04 2.10 1.86 2orcA10 GLU 2 H 0.16 0.09 0.09 -0.55 8.60 8.40 2orcA10 GLU 2 HA 0.06 0.37 0.42 -0.75 4.29 4.39 2orcA10 GLU 2 HB2 0.08 -0.10 -0.46 -0.04 2.09 1.57 2orcA10 GLU 2 HB3 0.06 0.05 0.16 -0.04 1.99 2.22 2orcA10 GLU 2 HG2 0.04 -0.04 -0.03 -0.04 2.34 2.27 2orcA10 GLU 2 HG3 0.05 0.04 0.00 -0.04 2.34 2.39 2orcA10 GLN 3 H 0.10 -0.06 -0.45 -0.55 8.47 7.52 2orcA10 GLN 3 HA 0.05 0.20 0.74 -0.75 4.36 4.60 2orcA10 GLN 3 HB2 0.09 0.02 -0.09 -0.04 2.15 2.13 2orcA10 GLN 3 HB3 0.06 -0.12 0.11 -0.04 2.02 2.02 2orcA10 GLN 3 HG2 0.06 0.17 -0.74 -0.04 2.40 1.84 2orcA10 GLN 3 HG3 0.07 0.19 -0.15 -0.04 2.39 2.46 2orcA10 GLN 3 HE21 0.04 0.07 -0.03 -0.04 6.97 7.01 2orcA10 GLN 3 HE22 0.03 -0.06 -0.01 -0.04 7.69 7.61 2orcA10 ARG 4 H 0.07 0.20 0.01 -0.55 8.46 8.18 2orcA10 ARG 4 HA 0.07 0.29 0.74 -0.75 4.34 4.68 2orcA10 ARG 4 HB2 0.02 -0.01 -0.00 -0.04 1.90 1.87 2orcA10 ARG 4 HB3 0.07 0.00 0.21 -0.04 1.80 2.05 2orcA10 ARG 4 HG2 0.06 -0.01 -0.02 -0.04 1.67 1.66 2orcA10 ARG 4 HG3 0.09 -0.01 -0.15 -0.04 1.67 1.56 2orcA10 ARG 4 HD2 -0.06 0.01 -0.08 -0.04 3.22 3.05 2orcA10 ARG 4 HD3 -0.04 -0.01 -0.07 -0.04 3.22 3.06 2orcA10 ILE 5 H 0.07 0.36 0.01 -0.55 8.25 8.13 2orcA10 ILE 5 HA 0.16 0.10 0.69 -0.75 4.18 4.38 2orcA10 ILE 5 HB 0.22 0.04 0.03 -0.04 1.89 2.13 2orcA10 ILE 5 HG12 0.18 0.02 -0.22 -0.04 1.49 1.43 2orcA10 ILE 5 HG13 0.17 -0.02 -0.09 -0.04 1.21 1.23 2orcA10 ILE 5 HG23 0.36 -0.02 -0.01 -0.04 0.93 1.22 2orcA10 ILE 5 HD13 0.41 0.05 -0.03 -0.04 0.88 1.28 2orcA10 THR 6 H 0.13 0.05 0.17 -0.55 8.28 8.08 2orcA10 THR 6 HA -0.04 0.22 0.49 -0.75 4.39 4.31 2orcA10 THR 6 HB -0.16 0.13 0.13 -0.04 4.32 4.38 2orcA10 THR 6 HG23 0.03 0.06 0.10 -0.04 1.22 1.37 2orcA10 LEU 7 H -0.01 0.25 0.01 -0.55 8.37 8.06 2orcA10 LEU 7 HA 0.13 0.10 0.27 -0.75 4.35 4.09 2orcA10 LEU 7 HB2 0.04 0.01 -0.03 -0.04 1.64 1.61 2orcA10 LEU 7 HB3 0.13 0.02 -0.04 -0.04 1.64 1.71 2orcA10 LEU 7 HG 0.36 0.06 -0.09 -0.04 1.64 1.92 2orcA10 LEU 7 HD13 0.14 -0.00 -0.20 -0.04 0.93 0.82 2orcA10 LEU 7 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 2orcA10 LYS 8 H 0.02 -0.03 -0.47 -0.55 8.42 7.40 2orcA10 LYS 8 HA 0.06 0.16 0.43 -0.75 4.32 4.21 2orcA10 LYS 8 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.89 2orcA10 LYS 8 HB3 0.02 0.05 0.08 -0.04 1.79 1.89 2orcA10 LYS 8 HG2 0.01 -0.04 -0.09 -0.04 1.46 1.30 2orcA10 LYS 8 HG3 -0.01 0.11 -0.02 -0.04 1.46 1.50 2orcA10 LYS 8 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.58 2orcA10 LYS 8 HD3 0.04 -0.02 -0.09 -0.04 1.68 1.57 2orcA10 LYS 8 HE2 0.03 -0.00 -0.09 -0.04 2.99 2.88 2orcA10 LYS 8 HE3 -0.00 0.11 -0.09 -0.04 2.99 2.97 2orcA10 ASP 9 H 0.05 0.11 0.03 -0.55 8.40 8.04 2orcA10 ASP 9 HA 0.06 0.10 0.32 -0.75 4.63 4.36 2orcA10 ASP 9 HB2 0.11 -0.26 0.19 -0.04 2.71 2.71 2orcA10 ASP 9 HB3 0.10 0.12 0.05 -0.04 2.70 2.92 2orcA10 TYR 10 H 0.23 0.14 -0.26 -0.55 8.29 7.84 2orcA10 TYR 10 HA 0.19 0.03 0.32 -0.75 4.56 4.34 2orcA10 TYR 10 HB2 0.07 -0.12 -0.16 -0.04 3.06 2.81 2orcA10 TYR 10 HB3 0.06 0.02 -0.04 -0.04 2.98 2.98 2orcA10 TYR 10 HD2 0.05 -0.05 -0.12 -0.04 7.15 6.99 2orcA10 TYR 10 HE2 -0.24 -0.02 -0.09 -0.04 6.85 6.46 2orcA10 ALA 11 H 0.23 0.33 -0.35 -0.55 8.40 8.07 2orcA10 ALA 11 HA 0.10 -0.07 0.17 -0.75 4.34 3.78 2orcA10 ALA 11 HB3 0.11 0.02 0.11 -0.04 1.41 1.60 2orcA10 MET 12 H 0.06 0.48 -0.74 -0.55 8.47 7.73 2orcA10 MET 12 HA 0.01 -0.01 0.47 -0.75 4.52 4.24 2orcA10 MET 12 HB2 0.04 0.04 0.04 -0.04 2.15 2.22 2orcA10 MET 12 HB3 0.01 0.03 0.01 -0.04 2.03 2.05 2orcA10 MET 12 HG2 0.01 -0.02 -0.02 -0.04 2.63 2.55 2orcA10 MET 12 HG3 0.00 0.00 0.06 -0.04 2.56 2.58 2orcA10 MET 12 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.04 2orcA10 ARG 13 H -0.02 0.48 0.04 -0.55 8.46 8.41 2orcA10 ARG 13 HA -0.15 0.10 0.64 -0.75 4.34 4.18 2orcA10 ARG 13 HB2 -0.03 0.01 0.12 -0.04 1.90 1.96 2orcA10 ARG 13 HB3 -0.22 -0.01 -0.00 -0.04 1.80 1.52 2orcA10 ARG 13 HG2 -0.26 -0.00 0.09 -0.04 1.67 1.46 2orcA10 ARG 13 HG3 -0.11 0.00 0.04 -0.04 1.67 1.56 2orcA10 ARG 13 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 2orcA10 ARG 13 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 2orcA10 PHE 14 H -0.04 0.22 -0.23 -0.55 8.34 7.75 2orcA10 PHE 14 HA -0.14 0.20 0.90 -0.75 4.62 4.83 2orcA10 PHE 14 HB2 -0.60 0.05 -0.00 -0.04 3.15 2.56 2orcA10 PHE 14 HB3 -0.22 -0.07 -0.06 -0.04 3.06 2.67 2orcA10 PHE 14 HD2 -0.48 -0.00 -0.05 -0.04 7.28 6.70 2orcA10 PHE 14 HE2 -0.06 -0.02 -0.02 -0.04 7.38 7.23 2orcA10 PHE 14 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 2orcA10 GLY 15 H 0.05 0.05 0.10 -0.55 8.43 8.08 2orcA10 GLY 15 HA2 0.03 0.12 0.45 -0.51 4.01 4.10 2orcA10 GLY 15 HA3 0.05 0.12 0.76 -0.51 4.01 4.44 2orcA10 GLN 16 H 0.04 0.28 0.21 -0.55 8.47 8.46 2orcA10 GLN 16 HA 0.08 0.10 0.49 -0.75 4.36 4.27 2orcA10 GLN 16 HB2 0.05 0.06 0.20 -0.04 2.15 2.41 2orcA10 GLN 16 HB3 0.05 0.02 0.01 -0.04 2.02 2.05 2orcA10 GLN 16 HG2 0.07 0.06 0.07 -0.04 2.40 2.56 2orcA10 GLN 16 HG3 0.05 0.04 0.02 -0.04 2.39 2.47 2orcA10 GLN 16 HE21 0.05 0.01 -0.06 -0.04 6.97 6.94 2orcA10 GLN 16 HE22 0.07 -0.02 0.01 -0.04 7.69 7.70 2orcA10 THR 17 H 0.05 0.13 -0.20 -0.55 8.28 7.70 2orcA10 THR 17 HA 0.04 0.11 0.52 -0.75 4.39 4.31 2orcA10 THR 17 HB 0.04 -0.01 0.06 -0.04 4.32 4.37 2orcA10 THR 17 HG23 0.03 0.02 -0.09 -0.04 1.22 1.14 2orcA10 LYS 18 H 0.06 0.20 -0.55 -0.55 8.42 7.58 2orcA10 LYS 18 HA 0.04 0.15 0.51 -0.75 4.32 4.27 2orcA10 LYS 18 HB2 0.09 0.08 -0.04 -0.04 1.87 1.96 2orcA10 LYS 18 HB3 0.09 0.03 -0.12 -0.04 1.79 1.75 2orcA10 LYS 18 HG2 0.05 -0.08 -0.10 -0.04 1.46 1.29 2orcA10 LYS 18 HG3 0.09 0.21 -0.09 -0.04 1.46 1.63 2orcA10 LYS 18 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2orcA10 LYS 18 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.67 2orcA10 LYS 18 HE2 0.20 0.08 -0.03 -0.04 2.99 3.20 2orcA10 LYS 18 HE3 0.11 -0.01 -0.06 -0.04 2.99 3.00 2orcA10 THR 19 H 0.12 0.45 0.01 -0.55 8.28 8.31 2orcA10 THR 19 HA 0.11 0.11 0.35 -0.75 4.39 4.21 2orcA10 THR 19 HB 0.31 0.03 0.06 -0.04 4.32 4.68 2orcA10 THR 19 HG23 0.12 0.02 -0.10 -0.04 1.22 1.23 2orcA10 ALA 20 H 0.06 0.21 -0.47 -0.55 8.40 7.65 2orcA10 ALA 20 HA -0.01 0.05 0.41 -0.75 4.34 4.04 2orcA10 ALA 20 HB3 0.05 0.02 0.04 -0.04 1.41 1.47 2orcA10 LYS 21 H 0.01 0.20 -0.61 -0.55 8.42 7.48 2orcA10 LYS 21 HA -0.04 0.02 0.47 -0.75 4.32 4.01 2orcA10 LYS 21 HB2 0.01 0.19 0.32 -0.04 1.87 2.35 2orcA10 LYS 21 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.72 2orcA10 LYS 21 HG2 0.00 -0.04 0.07 -0.04 1.46 1.46 2orcA10 LYS 21 HG3 0.01 -0.05 0.05 -0.04 1.46 1.42 2orcA10 LYS 21 HD2 -0.03 0.01 0.14 -0.04 1.69 1.77 2orcA10 LYS 21 HD3 -0.02 -0.05 0.04 -0.04 1.68 1.60 2orcA10 LYS 21 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 2orcA10 LYS 21 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2orcA10 ASP 22 H -0.03 0.28 -0.35 -0.55 8.40 7.75 2orcA10 ASP 22 HA -0.06 0.10 0.54 -0.75 4.63 4.46 2orcA10 ASP 22 HB2 -0.07 -0.01 0.05 -0.04 2.71 2.65 2orcA10 ASP 22 HB3 -0.03 0.05 0.07 -0.04 2.70 2.75 2orcA10 LEU 23 H -0.10 0.21 -0.28 -0.55 8.37 7.66 2orcA10 LEU 23 HA -0.18 0.11 0.51 -0.75 4.35 4.03 2orcA10 LEU 23 HB2 -0.18 -0.01 0.06 -0.04 1.64 1.47 2orcA10 LEU 23 HB3 -0.38 -0.02 0.05 -0.04 1.64 1.25 2orcA10 LEU 23 HG -0.18 0.01 0.03 -0.04 1.64 1.47 2orcA10 LEU 23 HD13 -0.23 -0.05 -0.11 -0.04 0.93 0.49 2orcA10 LEU 23 HD23 -0.41 0.01 0.07 -0.04 0.89 0.53 2orcA10 GLY 24 H -0.10 0.15 -0.65 -0.55 8.43 7.29 2orcA10 GLY 24 HA2 -0.11 0.02 0.25 -0.51 4.01 3.66 2orcA10 GLY 24 HA3 -0.10 0.04 0.38 -0.51 4.01 3.82 2orcA10 VAL 25 H -0.11 0.41 -0.00 -0.55 8.24 7.99 2orcA10 VAL 25 HA -0.14 0.12 0.77 -0.75 4.13 4.13 2orcA10 VAL 25 HB 0.00 -0.02 -0.12 -0.04 2.12 1.93 2orcA10 VAL 25 HG13 0.08 -0.05 0.02 -0.04 0.97 0.98 2orcA10 VAL 25 HG23 -0.13 0.04 -0.57 -0.04 0.95 0.24 2orcA10 TYR 26 H 0.01 0.11 0.13 -0.55 8.29 8.00 2orcA10 TYR 26 HA 0.02 0.15 0.43 -0.75 4.56 4.40 2orcA10 TYR 26 HB2 0.02 -0.04 0.18 -0.04 3.06 3.18 2orcA10 TYR 26 HB3 0.02 -0.10 0.12 -0.04 2.98 2.97 2orcA10 TYR 26 HD2 0.01 -0.03 0.07 -0.04 7.15 7.16 2orcA10 TYR 26 HE2 0.01 0.04 0.00 -0.04 6.85 6.86 2orcA10 GLN 27 H 0.19 0.21 0.16 -0.55 8.47 8.49 2orcA10 GLN 27 HA 0.09 0.13 0.36 -0.75 4.36 4.18 2orcA10 GLN 27 HB2 0.08 -0.00 0.11 -0.04 2.15 2.30 2orcA10 GLN 27 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 2orcA10 GLN 27 HG2 0.06 -0.01 -0.02 -0.04 2.40 2.38 2orcA10 GLN 27 HG3 0.07 0.06 0.01 -0.04 2.39 2.49 2orcA10 GLN 27 HE21 0.04 -0.04 0.00 -0.04 6.97 6.93 2orcA10 GLN 27 HE22 0.05 0.04 0.01 -0.04 7.69 7.76 2orcA10 SER 28 H 0.14 -0.01 -0.61 -0.55 8.46 7.43 2orcA10 SER 28 HA 0.04 0.14 0.45 -0.75 4.49 4.37 2orcA10 SER 28 HB2 0.01 0.04 0.04 -0.04 3.95 4.01 2orcA10 SER 28 HB3 0.07 -0.10 0.10 -0.04 3.93 3.96 2orcA10 ALA 29 H 0.13 0.10 -0.04 -0.55 8.40 8.04 2orcA10 ALA 29 HA 0.07 0.06 0.31 -0.75 4.34 4.03 2orcA10 ALA 29 HB3 0.15 0.04 0.05 -0.04 1.41 1.61 2orcA10 ILE 30 H 0.13 0.23 -0.70 -0.55 8.25 7.36 2orcA10 ILE 30 HA 0.20 0.07 0.42 -0.75 4.18 4.12 2orcA10 ILE 30 HB 0.12 0.06 0.02 -0.04 1.89 2.05 2orcA10 ILE 30 HG12 0.22 0.02 -0.09 -0.04 1.49 1.59 2orcA10 ILE 30 HG13 0.28 -0.07 -0.17 -0.04 1.21 1.22 2orcA10 ILE 30 HG23 0.14 -0.01 -0.13 -0.04 0.93 0.88 2orcA10 ILE 30 HD13 0.08 0.00 -0.17 -0.04 0.88 0.75 2orcA10 ASN 31 H 0.07 0.49 -0.06 -0.55 8.53 8.49 2orcA10 ASN 31 HA 0.06 -0.04 0.38 -0.75 4.76 4.40 2orcA10 ASN 31 HB2 0.03 0.31 0.36 -0.04 2.88 3.55 2orcA10 ASN 31 HB3 -0.00 -0.01 0.03 -0.04 2.79 2.77 2orcA10 ASN 31 HD21 0.04 0.16 0.09 -0.04 7.03 7.28 2orcA10 ASN 31 HD22 0.03 -0.04 0.03 -0.04 7.74 7.71 2orcA10 LYS 32 H 0.03 0.27 -1.00 -0.55 8.42 7.18 2orcA10 LYS 32 HA 0.05 0.14 0.73 -0.75 4.32 4.48 2orcA10 LYS 32 HB2 0.02 0.13 0.05 -0.04 1.87 2.02 2orcA10 LYS 32 HB3 -0.00 0.00 -0.03 -0.04 1.79 1.71 2orcA10 LYS 32 HG2 0.02 0.01 -0.01 -0.04 1.46 1.43 2orcA10 LYS 32 HG3 0.01 -0.01 -0.16 -0.04 1.46 1.26 2orcA10 LYS 32 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.52 2orcA10 LYS 32 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 2orcA10 LYS 32 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 2orcA10 LYS 32 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2orcA10 ALA 33 H -0.04 0.37 0.07 -0.55 8.40 8.25 2orcA10 ALA 33 HA -0.14 0.06 0.48 -0.75 4.34 3.99 2orcA10 ALA 33 HB3 -0.40 0.02 0.11 -0.04 1.41 1.11 2orcA10 ILE 34 H 0.00 0.22 -0.59 -0.55 8.25 7.33 2orcA10 ILE 34 HA -0.03 0.09 0.77 -0.75 4.18 4.25 2orcA10 ILE 34 HB 0.06 -0.00 -0.01 -0.04 1.89 1.89 2orcA10 ILE 34 HG12 0.02 -0.10 -0.23 -0.04 1.49 1.14 2orcA10 ILE 34 HG13 0.05 0.16 -0.20 -0.04 1.21 1.18 2orcA10 ILE 34 HG23 0.04 -0.01 -0.25 -0.04 0.93 0.67 2orcA10 ILE 34 HD13 0.10 0.01 -0.22 -0.04 0.88 0.73 2orcA10 HIS 35 H 0.12 0.29 -0.07 -0.55 8.41 8.20 2orcA10 HIS 35 HA -0.01 -0.01 0.33 -0.75 4.63 4.19 2orcA10 HIS 35 HB2 -0.00 -0.01 0.28 -0.04 3.26 3.49 2orcA10 HIS 35 HB3 -0.01 0.03 0.23 -0.04 3.20 3.40 2orcA10 HIS 35 HD2 -0.01 -0.01 -0.08 -0.04 6.97 6.83 2orcA10 HIS 35 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.70 2orcA10 ALA 36 H 0.02 0.09 -0.64 -0.55 8.40 7.33 2orcA10 ALA 36 HA -0.11 0.10 0.54 -0.75 4.34 4.12 2orcA10 ALA 36 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.34 2orcA10 GLY 37 H -0.06 0.00 -0.45 -0.55 8.43 7.37 2orcA10 GLY 37 HA2 -0.09 -0.02 0.33 -0.51 4.01 3.72 2orcA10 GLY 37 HA3 -0.08 0.10 0.43 -0.51 4.01 3.95 2orcA10 ARG 38 H -0.09 0.13 -0.09 -0.55 8.46 7.86 2orcA10 ARG 38 HA -0.04 0.18 0.54 -0.75 4.34 4.26 2orcA10 ARG 38 HB2 -0.04 0.01 0.14 -0.04 1.90 1.97 2orcA10 ARG 38 HB3 -0.06 -0.04 0.01 -0.04 1.80 1.67 2orcA10 ARG 38 HG2 -0.05 0.10 0.14 -0.04 1.67 1.82 2orcA10 ARG 38 HG3 -0.07 -0.05 0.03 -0.04 1.67 1.54 2orcA10 ARG 38 HD2 -0.12 -0.06 0.03 -0.04 3.22 3.04 2orcA10 ARG 38 HD3 -0.11 0.07 -0.62 -0.04 3.22 2.51 2orcA10 LYS 39 H -0.09 0.23 -0.83 -0.55 8.42 7.18 2orcA10 LYS 39 HA -0.11 -0.04 0.36 -0.75 4.32 3.78 2orcA10 LYS 39 HB2 0.02 0.00 -0.61 -0.04 1.87 1.24 2orcA10 LYS 39 HB3 0.08 0.10 0.40 -0.04 1.79 2.33 2orcA10 LYS 39 HG2 0.34 -0.03 -0.01 -0.04 1.46 1.72 2orcA10 LYS 39 HG3 0.11 -0.02 0.02 -0.04 1.46 1.53 2orcA10 LYS 39 HD2 0.06 0.08 -0.02 -0.04 1.69 1.76 2orcA10 LYS 39 HD3 0.11 -0.04 -0.04 -0.04 1.68 1.66 2orcA10 LYS 39 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 2orcA10 LYS 39 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 2orcA10 ILE 40 H -0.66 0.16 0.16 -0.55 8.25 7.37 2orcA10 ILE 40 HA -0.09 0.14 0.77 -0.75 4.18 4.24 2orcA10 ILE 40 HB -0.24 -0.16 -0.05 -0.04 1.89 1.41 2orcA10 ILE 40 HG12 -0.15 0.24 -0.49 -0.04 1.49 1.05 2orcA10 ILE 40 HG13 -0.20 -0.22 -0.65 -0.04 1.21 0.10 2orcA10 ILE 40 HG23 -0.06 0.01 -0.07 -0.04 0.93 0.78 2orcA10 ILE 40 HD13 -0.24 -0.02 -0.02 -0.04 0.88 0.56 2orcA10 PHE 41 H 0.08 0.38 0.05 -0.55 8.34 8.30 2orcA10 PHE 41 HA 0.02 0.03 0.56 -0.75 4.62 4.48 2orcA10 PHE 41 HB2 -0.01 0.16 -0.03 -0.04 3.15 3.23 2orcA10 PHE 41 HB3 -0.01 -0.05 -0.04 -0.04 3.06 2.93 2orcA10 PHE 41 HD2 0.00 0.05 -0.20 -0.04 7.28 7.09 2orcA10 PHE 41 HE2 0.00 -0.02 -0.09 -0.04 7.38 7.24 2orcA10 PHE 41 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.24 2orcA10 LEU 42 H 0.14 0.24 -0.06 -0.55 8.37 8.15 2orcA10 LEU 42 HA 0.06 0.41 0.63 -0.75 4.35 4.70 2orcA10 LEU 42 HB2 -0.15 0.19 0.07 -0.04 1.64 1.71 2orcA10 LEU 42 HB3 -0.16 -0.06 -0.22 -0.04 1.64 1.15 2orcA10 LEU 42 HG 0.05 0.30 -0.48 -0.04 1.64 1.47 2orcA10 LEU 42 HD13 0.00 -0.07 -0.30 -0.04 0.93 0.52 2orcA10 LEU 42 HD23 -0.09 -0.00 -0.20 -0.04 0.89 0.56 2orcA10 THR 43 H 0.11 0.43 0.17 -0.55 8.28 8.44 2orcA10 THR 43 HA 0.04 0.44 0.80 -0.75 4.39 4.91 2orcA10 THR 43 HB 0.18 -0.05 0.28 -0.04 4.32 4.68 2orcA10 THR 43 HG23 0.07 -0.02 -0.12 -0.04 1.22 1.11 2orcA10 ILE 44 H 0.01 0.48 0.15 -0.55 8.25 8.34 2orcA10 ILE 44 HA -0.04 0.29 0.47 -0.75 4.18 4.15 2orcA10 ILE 44 HB 0.03 -0.22 0.24 -0.04 1.89 1.91 2orcA10 ILE 44 HG12 -0.17 0.00 -0.10 -0.04 1.49 1.17 2orcA10 ILE 44 HG13 -0.10 -0.11 0.02 -0.04 1.21 0.98 2orcA10 ILE 44 HG23 -0.01 0.09 0.03 -0.04 0.93 1.00 2orcA10 ILE 44 HD13 -0.35 0.12 -0.04 -0.04 0.88 0.57 2orcA10 ASN 45 H 0.03 0.36 -0.02 -0.55 8.53 8.36 2orcA10 ASN 45 HA 0.04 0.11 0.27 -0.75 4.76 4.42 2orcA10 ASN 45 HB2 0.01 -0.08 0.09 -0.04 2.88 2.87 2orcA10 ASN 45 HB3 0.05 0.09 0.10 -0.04 2.79 2.99 2orcA10 ASN 45 HD21 -0.05 0.05 0.00 -0.04 7.03 7.00 2orcA10 ASN 45 HD22 -0.11 0.00 -0.05 -0.04 7.74 7.55 2orcA10 ALA 46 H 0.02 0.16 0.18 -0.55 8.40 8.21 2orcA10 ALA 46 HA 0.02 0.15 0.44 -0.75 4.34 4.20 2orcA10 ALA 46 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2orcA10 ASP 47 H -0.00 -0.08 -0.89 -0.55 8.40 6.88 2orcA10 ASP 47 HA -0.01 0.13 0.42 -0.75 4.63 4.42 2orcA10 ASP 47 HB2 -0.03 -0.08 -0.04 -0.04 2.71 2.51 2orcA10 ASP 47 HB3 -0.03 0.06 0.09 -0.04 2.70 2.78 2orcA10 GLY 48 H -0.00 0.39 -0.69 -0.55 8.43 7.59 2orcA10 GLY 48 HA2 -0.01 0.02 0.25 -0.51 4.01 3.77 2orcA10 GLY 48 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 2orcA10 SER 49 H -0.04 -0.13 -0.77 -0.55 8.46 6.97 2orcA10 SER 49 HA -0.07 0.18 0.47 -0.75 4.49 4.31 2orcA10 SER 49 HB2 -0.09 -0.10 -0.06 -0.04 3.95 3.66 2orcA10 SER 49 HB3 -0.12 -0.04 0.06 -0.04 3.93 3.79 2orcA10 VAL 50 H -0.12 0.19 0.01 -0.55 8.24 7.77 2orcA10 VAL 50 HA -0.12 0.13 0.61 -0.75 4.13 4.00 2orcA10 VAL 50 HB -0.13 0.04 0.08 -0.04 2.12 2.06 2orcA10 VAL 50 HG13 -0.19 -0.01 -0.17 -0.04 0.97 0.55 2orcA10 VAL 50 HG23 -0.19 0.10 -0.37 -0.04 0.95 0.45 2orcA10 TYR 51 H 0.07 0.41 -0.15 -0.55 8.29 8.08 2orcA10 TYR 51 HA -0.04 0.13 0.52 -0.75 4.56 4.42 2orcA10 TYR 51 HB2 -0.03 0.26 0.29 -0.04 3.06 3.54 2orcA10 TYR 51 HB3 -0.01 -0.23 0.37 -0.04 2.98 3.07 2orcA10 TYR 51 HD2 -0.01 0.05 -0.02 -0.04 7.15 7.12 2orcA10 TYR 51 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 2orcA10 ALA 52 H 0.05 0.48 0.17 -0.55 8.40 8.56 2orcA10 ALA 52 HA 0.09 0.10 0.59 -0.75 4.34 4.36 2orcA10 ALA 52 HB3 -0.00 0.01 0.24 -0.04 1.41 1.61 2orcA10 GLU 53 H 0.12 0.44 0.39 -0.55 8.60 9.00 2orcA10 GLU 53 HA 0.10 0.46 1.01 -0.75 4.29 5.10 2orcA10 GLU 53 HB2 -0.01 -0.04 0.19 -0.04 2.09 2.19 2orcA10 GLU 53 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.00 2orcA10 GLU 53 HG2 -0.01 0.03 -0.06 -0.04 2.34 2.26 2orcA10 GLU 53 HG3 0.02 -0.05 -0.29 -0.04 2.34 1.98 2orcA10 GLU 54 H 0.11 0.46 0.23 -0.55 8.60 8.86 2orcA10 GLU 54 HA 0.07 -0.01 0.62 -0.75 4.29 4.22 2orcA10 GLU 54 HB2 0.06 0.04 -0.01 -0.04 2.09 2.14 2orcA10 GLU 54 HB3 0.03 -0.06 -0.02 -0.04 1.99 1.91 2orcA10 GLU 54 HG2 -0.05 0.22 0.23 -0.04 2.34 2.70 2orcA10 GLU 54 HG3 -0.14 -0.07 -0.02 -0.04 2.34 2.07 2orcA10 VAL 55 H 0.04 0.51 0.21 -0.55 8.24 8.46 2orcA10 VAL 55 HA 0.05 0.06 0.73 -0.75 4.13 4.22 2orcA10 VAL 55 HB 0.15 0.05 0.09 -0.04 2.12 2.38 2orcA10 VAL 55 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 2orcA10 VAL 55 HG23 0.21 0.06 -0.43 -0.04 0.95 0.75 2orcA10 LYS 56 H 0.06 0.22 0.24 -0.55 8.42 8.39 2orcA10 LYS 56 HA 0.05 0.17 0.68 -0.75 4.32 4.46 2orcA10 LYS 56 HB2 0.07 -0.06 -0.08 -0.04 1.87 1.76 2orcA10 LYS 56 HB3 0.06 -0.06 0.09 -0.04 1.79 1.85 2orcA10 LYS 56 HG2 0.03 0.35 -0.57 -0.04 1.46 1.23 2orcA10 LYS 56 HG3 0.03 -0.10 -0.56 -0.04 1.46 0.79 2orcA10 LYS 56 HD2 0.01 -0.01 -0.13 -0.04 1.69 1.51 2orcA10 LYS 56 HD3 0.03 -0.08 -0.07 -0.04 1.68 1.51 2orcA10 LYS 56 HE2 0.02 0.10 -0.13 -0.04 2.99 2.94 2orcA10 LYS 56 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 2orcA10 ASP 56 H 0.00 0.16 0.11 -0.55 8.40 8.13 2orcA10 ASP 56 HA 0.00 0.01 0.33 -0.75 4.63 4.22 2orcA10 ASP 56 HB2 0.00 -0.01 0.22 -0.04 2.71 2.89 2orcA10 ASP 56 HB3 0.00 0.03 0.12 -0.04 2.70 2.80 2orcA10 GLY 56 H 0.00 0.15 0.28 -0.55 8.43 8.31 2orcA10 GLY 56 HA2 0.00 -0.05 0.39 -0.51 4.01 3.84 2orcA10 GLY 56 HA3 0.00 0.13 0.69 -0.51 4.01 4.32 2orcA10 GLU 56 H 0.01 0.44 0.14 -0.55 8.60 8.64 2orcA10 GLU 56 HA 0.00 0.00 0.46 -0.75 4.29 4.01 2orcA10 GLU 56 HB2 0.01 -0.01 -0.68 -0.04 2.09 1.37 2orcA10 GLU 56 HB3 0.01 0.12 -0.06 -0.04 1.99 2.02 2orcA10 GLU 56 HG2 0.00 -0.15 0.19 -0.04 2.34 2.35 2orcA10 GLU 56 HG3 0.00 0.12 0.25 -0.04 2.34 2.68 2orcA10 VAL 56 H 0.01 0.07 0.16 -0.55 8.24 7.92 2orcA10 VAL 56 HA 0.03 0.10 0.47 -0.75 4.13 3.97 2orcA10 VAL 56 HB 0.03 0.04 0.18 -0.04 2.12 2.34 2orcA10 VAL 56 HG13 0.01 -0.04 0.04 -0.04 0.97 0.94 2orcA10 VAL 56 HG23 0.00 -0.03 -0.03 -0.04 0.95 0.85 2orcA10 LYS 56 H 0.06 0.22 0.24 -0.55 8.42 8.39 2orcA10 LYS 56 HA 0.05 0.17 0.68 -0.75 4.32 4.46 2orcA10 LYS 56 HB2 0.07 -0.06 -0.08 -0.04 1.87 1.76 2orcA10 LYS 56 HB3 0.06 -0.06 0.09 -0.04 1.79 1.85 2orcA10 LYS 56 HG2 0.03 0.35 -0.57 -0.04 1.46 1.23 2orcA10 LYS 56 HG3 0.03 -0.10 -0.56 -0.04 1.46 0.79 2orcA10 LYS 56 HD2 0.01 -0.01 -0.13 -0.04 1.69 1.51 2orcA10 LYS 56 HD3 0.03 -0.08 -0.07 -0.04 1.68 1.51 2orcA10 LYS 56 HE2 0.02 0.10 -0.13 -0.04 2.99 2.94 2orcA10 LYS 56 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 2orcA10 PRO 57 HA 0.11 0.22 0.65 -0.51 4.44 4.91 2orcA10 PRO 57 HB2 0.05 0.23 0.12 -0.04 2.28 2.64 2orcA10 PRO 57 HB3 0.06 0.05 0.12 -0.04 2.02 2.21 2orcA10 PRO 57 HG2 0.05 -0.18 0.24 -0.04 2.03 2.09 2orcA10 PRO 57 HG3 0.05 0.11 0.09 -0.04 2.03 2.24 2orcA10 PRO 57 HD2 0.09 -0.11 0.18 -0.04 3.68 3.80 2orcA10 PRO 57 HD3 0.06 0.21 0.26 -0.04 3.65 4.14 2orcA10 PHE 58 H 0.16 -0.05 -0.36 -0.55 8.34 7.54 2orcA10 PHE 58 HA 0.01 -0.20 0.29 -0.75 4.62 3.97 2orcA10 PHE 58 HB2 0.01 -0.10 -0.16 -0.04 3.15 2.86 2orcA10 PHE 58 HB3 0.01 0.42 -0.36 -0.04 3.06 3.09 2orcA10 PHE 58 HD2 -0.00 -0.04 -0.07 -0.04 7.28 7.13 2orcA10 PHE 58 HE2 -0.00 -0.06 -0.14 -0.04 7.38 7.13 2orcA10 PHE 58 HZ 0.00 -0.08 -0.11 -0.04 7.32 7.10 2orcA10 PRO 59 HA 0.27 0.06 0.34 -0.51 4.44 4.60 2orcA10 PRO 59 HB2 0.02 -0.17 -0.08 -0.04 2.28 2.02 2orcA10 PRO 59 HB3 0.08 0.06 0.07 -0.04 2.02 2.18 2orcA10 PRO 59 HG2 -0.06 0.13 0.08 -0.04 2.03 2.14 2orcA10 PRO 59 HG3 -0.05 0.03 0.01 -0.04 2.03 1.97 2orcA10 PRO 59 HD2 -0.13 0.05 0.20 -0.04 3.68 3.76 2orcA10 PRO 59 HD3 -0.34 0.21 0.38 -0.04 3.65 3.85 2orcA10 SER 60 H 0.10 0.21 0.12 -0.55 8.46 8.35 2orcA10 SER 60 HA 0.06 0.02 0.52 -0.75 4.49 4.34 2orcA10 SER 60 HB2 0.04 0.01 0.24 -0.04 3.95 4.21 2orcA10 SER 60 HB3 0.04 0.11 0.14 -0.04 3.93 4.17 2orcA10 ASN 61 H 0.03 0.35 0.36 -0.55 8.53 8.73 2orcA10 ASN 61 HA 0.00 0.06 0.29 -0.75 4.76 4.37 2orcA10 ASN 61 HB2 0.02 -0.08 -0.60 -0.04 2.88 2.18 2orcA10 ASN 61 HB3 0.01 0.03 0.17 -0.04 2.79 2.96 2orcA10 ASN 61 HD21 0.00 -0.01 0.03 -0.04 7.03 7.02 2orcA10 ASN 61 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 2orcA10 LYS 62 H 0.00 0.21 -0.44 -0.55 8.42 7.64 2orcA10 LYS 62 HA -0.01 0.06 0.18 -0.75 4.32 3.79 2orcA10 LYS 62 HB2 -0.03 0.04 -0.13 -0.04 1.87 1.71 2orcA10 LYS 62 HB3 -0.01 0.13 -0.13 -0.04 1.79 1.74 2orcA10 LYS 62 HG2 -0.02 -0.11 0.08 -0.04 1.46 1.37 2orcA10 LYS 62 HG3 -0.02 0.01 0.04 -0.04 1.46 1.46 2orcA10 LYS 62 HD2 -0.04 0.03 0.04 -0.04 1.69 1.67 2orcA10 LYS 62 HD3 -0.05 0.08 0.05 -0.04 1.68 1.72 2orcA10 LYS 62 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 2orcA10 LYS 62 HE3 -0.04 -0.03 0.02 -0.04 2.99 2.89 2orcA10 LYS 63 H 0.02 -0.04 -0.51 -0.55 8.42 7.34 2orcA10 LYS 63 HA 0.02 0.06 0.21 -0.75 4.32 3.86 2orcA10 LYS 63 HB2 0.04 -0.12 0.09 -0.04 1.87 1.84 2orcA10 LYS 63 HB3 0.03 0.03 0.09 -0.04 1.79 1.89 2orcA10 LYS 63 HG2 0.02 0.09 0.07 -0.04 1.46 1.60 2orcA10 LYS 63 HG3 0.04 -0.08 0.10 -0.04 1.46 1.47 2orcA10 LYS 63 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 2orcA10 LYS 63 HD3 0.03 0.03 0.04 -0.04 1.68 1.74 2orcA10 LYS 63 HE2 0.04 -0.03 0.08 -0.04 2.99 3.05 2orcA10 LYS 63 HE3 0.06 -0.11 0.08 -0.04 2.99 2.97 2orcA10 THR 64 H 0.01 0.08 0.18 -0.55 8.28 8.00 2orcA10 THR 64 HA 0.01 0.03 0.55 -0.75 4.39 4.23 2orcA10 THR 64 HB -0.00 0.03 0.07 -0.04 4.32 4.38 2orcA10 THR 64 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 2orcA10 THR 65 H 0.00 0.18 0.24 -0.55 8.28 8.15 2orcA10 THR 65 HA 0.00 0.05 0.49 -0.75 4.39 4.17 2orcA10 THR 65 HB 0.00 0.18 -0.29 -0.04 4.32 4.17 2orcA10 THR 65 HG23 -0.00 0.06 -0.12 -0.04 1.22 1.11 2orcA10 ALA 66 H -0.01 0.00 0.14 -0.55 8.40 7.99 2orcA10 ALA 66 HA -0.01 0.06 0.22 -0.75 4.34 3.85 2orcA10 ALA 66 HB3 -0.01 0.05 -0.20 -0.04 1.41 1.21