============================================================================= 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 -8.393 9.423 -9.355 -99.200 -91.000 PHE 14 1.000 -7.251 6.085 -13.391 -99.200 -91.000 TYR 26 0.840 -20.177 20.022 -19.683 -99.200 -91.000 HIS 35 0.900 -5.161 26.613 -10.440 -99.200 -91.000 PHE 41 1.000 -8.522 14.824 0.688 -99.200 -91.000 TYR 51 0.840 -18.175 8.128 -0.066 -99.200 -91.000 PHE 63 1.000 -16.295 18.656 -6.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2orcA5 MET 1 HA -0.02 -0.08 0.15 -0.75 4.52 3.81 2orcA5 MET 1 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.17 2orcA5 MET 1 HB3 -0.02 0.02 0.19 -0.04 2.03 2.17 2orcA5 MET 1 HG2 -0.02 -0.03 0.04 -0.04 2.63 2.58 2orcA5 MET 1 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.54 2orcA5 MET 1 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.04 2orcA5 GLU 2 H -0.02 0.02 0.03 -0.55 8.60 8.08 2orcA5 GLU 2 HA -0.04 -0.11 0.28 -0.75 4.29 3.66 2orcA5 GLU 2 HB2 -0.05 0.25 -0.48 -0.04 2.09 1.77 2orcA5 GLU 2 HB3 -0.07 -0.07 -0.06 -0.04 1.99 1.75 2orcA5 GLU 2 HG2 -0.09 0.02 -0.11 -0.04 2.34 2.12 2orcA5 GLU 2 HG3 -0.07 -0.05 -0.08 -0.04 2.34 2.10 2orcA5 GLN 3 H -0.04 0.30 -0.09 -0.55 8.47 8.10 2orcA5 GLN 3 HA -0.03 0.24 0.84 -0.75 4.36 4.66 2orcA5 GLN 3 HB2 -0.02 0.28 0.22 -0.04 2.15 2.59 2orcA5 GLN 3 HB3 -0.03 -0.07 0.20 -0.04 2.02 2.09 2orcA5 GLN 3 HG2 -0.00 0.03 -0.42 -0.04 2.40 1.97 2orcA5 GLN 3 HG3 0.03 -0.03 -0.07 -0.04 2.39 2.27 2orcA5 GLN 3 HE21 0.04 -0.02 -0.04 -0.04 6.97 6.90 2orcA5 GLN 3 HE22 0.06 -0.01 -0.03 -0.04 7.69 7.66 2orcA5 ARG 4 H -0.05 0.26 -0.17 -0.55 8.46 7.95 2orcA5 ARG 4 HA -0.07 0.32 0.64 -0.75 4.34 4.48 2orcA5 ARG 4 HB2 -0.01 -0.00 -0.07 -0.04 1.90 1.78 2orcA5 ARG 4 HB3 -0.03 -0.09 -0.03 -0.04 1.80 1.60 2orcA5 ARG 4 HG2 -0.07 0.01 -0.00 -0.04 1.67 1.57 2orcA5 ARG 4 HG3 -0.06 0.02 -0.02 -0.04 1.67 1.57 2orcA5 ARG 4 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.10 2orcA5 ARG 4 HD3 -0.04 -0.03 0.12 -0.04 3.22 3.23 2orcA5 ILE 5 H -0.24 0.44 0.39 -0.55 8.25 8.28 2orcA5 ILE 5 HA 0.00 0.07 0.63 -0.75 4.18 4.13 2orcA5 ILE 5 HB -0.73 0.06 0.14 -0.04 1.89 1.32 2orcA5 ILE 5 HG12 -0.03 -0.03 -0.16 -0.04 1.49 1.24 2orcA5 ILE 5 HG13 -0.22 0.31 0.02 -0.04 1.21 1.28 2orcA5 ILE 5 HG23 0.22 -0.04 -0.02 -0.04 0.93 1.05 2orcA5 ILE 5 HD13 0.08 -0.01 -0.00 -0.04 0.88 0.91 2orcA5 THR 6 H 0.11 0.08 0.12 -0.55 8.28 8.04 2orcA5 THR 6 HA 0.17 0.22 0.38 -0.75 4.39 4.40 2orcA5 THR 6 HB 0.09 -0.38 -0.03 -0.04 4.32 3.95 2orcA5 THR 6 HG23 -0.02 0.04 0.19 -0.04 1.22 1.39 2orcA5 LEU 7 H -0.12 0.17 0.16 -0.55 8.37 8.04 2orcA5 LEU 7 HA 0.08 0.23 0.58 -0.75 4.35 4.48 2orcA5 LEU 7 HB2 -0.18 0.07 -0.16 -0.04 1.64 1.33 2orcA5 LEU 7 HB3 -0.22 0.02 0.11 -0.04 1.64 1.51 2orcA5 LEU 7 HG -0.07 -0.05 -0.38 -0.04 1.64 1.09 2orcA5 LEU 7 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.79 2orcA5 LEU 7 HD23 -0.24 0.03 -0.00 -0.04 0.89 0.64 2orcA5 LYS 8 H -0.04 0.03 0.08 -0.55 8.42 7.94 2orcA5 LYS 8 HA 0.01 0.18 0.56 -0.75 4.32 4.32 2orcA5 LYS 8 HB2 -0.03 -0.05 0.20 -0.04 1.87 1.95 2orcA5 LYS 8 HB3 -0.00 0.07 -0.01 -0.04 1.79 1.81 2orcA5 LYS 8 HG2 -0.04 -0.03 -0.14 -0.04 1.46 1.21 2orcA5 LYS 8 HG3 -0.06 0.12 -0.00 -0.04 1.46 1.48 2orcA5 LYS 8 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.56 2orcA5 LYS 8 HD3 0.01 -0.01 -0.15 -0.04 1.68 1.48 2orcA5 LYS 8 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2orcA5 LYS 8 HE3 -0.05 0.07 -0.03 -0.04 2.99 2.94 2orcA5 ASP 9 H 0.04 0.12 0.05 -0.55 8.40 8.06 2orcA5 ASP 9 HA 0.06 0.11 0.30 -0.75 4.63 4.35 2orcA5 ASP 9 HB2 0.06 -0.01 0.17 -0.04 2.71 2.89 2orcA5 ASP 9 HB3 0.11 -0.01 0.01 -0.04 2.70 2.76 2orcA5 TYR 10 H 0.20 -0.03 -0.79 -0.55 8.29 7.13 2orcA5 TYR 10 HA 0.10 0.05 0.27 -0.75 4.56 4.23 2orcA5 TYR 10 HB2 0.05 0.01 -0.27 -0.04 3.06 2.81 2orcA5 TYR 10 HB3 0.03 0.01 -0.25 -0.04 2.98 2.72 2orcA5 TYR 10 HD2 0.09 0.00 -0.01 -0.04 7.15 7.19 2orcA5 TYR 10 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.78 2orcA5 ALA 11 H 0.05 0.30 -0.41 -0.55 8.40 7.80 2orcA5 ALA 11 HA -0.22 -0.11 0.16 -0.75 4.34 3.41 2orcA5 ALA 11 HB3 -0.03 0.03 0.05 -0.04 1.41 1.43 2orcA5 MET 12 H 0.04 0.36 -0.98 -0.55 8.47 7.34 2orcA5 MET 12 HA 0.01 0.00 0.45 -0.75 4.52 4.23 2orcA5 MET 12 HB2 0.04 -0.02 0.02 -0.04 2.15 2.14 2orcA5 MET 12 HB3 0.04 0.06 0.09 -0.04 2.03 2.19 2orcA5 MET 12 HG2 0.02 0.02 -0.01 -0.04 2.63 2.61 2orcA5 MET 12 HG3 0.02 -0.05 -0.03 -0.04 2.56 2.46 2orcA5 MET 12 HE3 0.02 -0.02 -0.07 -0.04 2.10 1.99 2orcA5 ARG 13 H 0.09 0.49 0.12 -0.55 8.46 8.60 2orcA5 ARG 13 HA 0.00 0.05 0.48 -0.75 4.34 4.13 2orcA5 ARG 13 HB2 0.16 0.03 0.16 -0.04 1.90 2.21 2orcA5 ARG 13 HB3 0.12 -0.01 0.02 -0.04 1.80 1.89 2orcA5 ARG 13 HG2 0.02 0.01 0.07 -0.04 1.67 1.74 2orcA5 ARG 13 HG3 0.05 -0.04 -0.00 -0.04 1.67 1.64 2orcA5 ARG 13 HD2 0.08 -0.05 -0.02 -0.04 3.22 3.20 2orcA5 ARG 13 HD3 0.09 0.01 0.00 -0.04 3.22 3.29 2orcA5 PHE 14 H 0.06 0.22 -0.58 -0.55 8.34 7.48 2orcA5 PHE 14 HA -0.04 0.18 0.89 -0.75 4.62 4.89 2orcA5 PHE 14 HB2 -0.38 0.11 -0.06 -0.04 3.15 2.78 2orcA5 PHE 14 HB3 -0.36 -0.12 0.04 -0.04 3.06 2.59 2orcA5 PHE 14 HD2 0.13 -0.04 -0.10 -0.04 7.28 7.23 2orcA5 PHE 14 HE2 0.10 -0.01 -0.02 -0.04 7.38 7.40 2orcA5 PHE 14 HZ 0.07 -0.00 -0.02 -0.04 7.32 7.33 2orcA5 GLY 15 H -0.03 0.04 0.08 -0.55 8.43 7.97 2orcA5 GLY 15 HA2 0.00 0.15 0.48 -0.51 4.01 4.13 2orcA5 GLY 15 HA3 0.03 0.07 0.63 -0.51 4.01 4.23 2orcA5 GLN 16 H -0.01 0.29 0.21 -0.55 8.47 8.42 2orcA5 GLN 16 HA -0.03 0.08 0.45 -0.75 4.36 4.10 2orcA5 GLN 16 HB2 0.00 0.03 0.20 -0.04 2.15 2.34 2orcA5 GLN 16 HB3 0.01 0.02 0.00 -0.04 2.02 2.02 2orcA5 GLN 16 HG2 0.00 0.01 0.09 -0.04 2.40 2.46 2orcA5 GLN 16 HG3 0.01 0.05 0.04 -0.04 2.39 2.44 2orcA5 GLN 16 HE21 0.02 0.02 0.05 -0.04 6.97 7.02 2orcA5 GLN 16 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 2orcA5 THR 17 H 0.00 0.08 -0.38 -0.55 8.28 7.44 2orcA5 THR 17 HA 0.02 0.10 0.50 -0.75 4.39 4.25 2orcA5 THR 17 HB 0.02 -0.00 0.06 -0.04 4.32 4.35 2orcA5 THR 17 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.15 2orcA5 LYS 18 H -0.01 0.21 -0.28 -0.55 8.42 7.79 2orcA5 LYS 18 HA -0.01 0.12 0.48 -0.75 4.32 4.15 2orcA5 LYS 18 HB2 -0.10 0.02 0.11 -0.04 1.87 1.86 2orcA5 LYS 18 HB3 -0.08 0.06 -0.01 -0.04 1.79 1.72 2orcA5 LYS 18 HG2 0.05 -0.18 -0.03 -0.04 1.46 1.27 2orcA5 LYS 18 HG3 0.24 0.12 -0.14 -0.04 1.46 1.65 2orcA5 LYS 18 HD2 0.04 -0.02 -0.15 -0.04 1.69 1.52 2orcA5 LYS 18 HD3 0.07 0.01 -0.07 -0.04 1.68 1.65 2orcA5 LYS 18 HE2 0.16 0.03 -0.03 -0.04 2.99 3.11 2orcA5 LYS 18 HE3 0.14 0.02 -0.04 -0.04 2.99 3.07 2orcA5 THR 19 H -0.16 0.41 0.04 -0.55 8.28 8.02 2orcA5 THR 19 HA -0.00 0.09 0.33 -0.75 4.39 4.06 2orcA5 THR 19 HB -0.34 -0.02 0.07 -0.04 4.32 3.99 2orcA5 THR 19 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.09 2orcA5 ALA 20 H -0.02 0.17 -0.67 -0.55 8.40 7.34 2orcA5 ALA 20 HA 0.04 -0.00 0.39 -0.75 4.34 4.02 2orcA5 ALA 20 HB3 0.02 -0.03 0.11 -0.04 1.41 1.47 2orcA5 LYS 21 H -0.01 0.40 -0.25 -0.55 8.42 8.01 2orcA5 LYS 21 HA -0.03 0.02 0.50 -0.75 4.32 4.05 2orcA5 LYS 21 HB2 -0.00 0.21 0.23 -0.04 1.87 2.27 2orcA5 LYS 21 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.72 2orcA5 LYS 21 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.38 2orcA5 LYS 21 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 2orcA5 LYS 21 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 2orcA5 LYS 21 HD3 -0.03 0.05 0.12 -0.04 1.68 1.77 2orcA5 LYS 21 HE2 -0.08 0.00 -0.03 -0.04 2.99 2.85 2orcA5 LYS 21 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2orcA5 ASP 22 H -0.00 0.28 -0.45 -0.55 8.40 7.67 2orcA5 ASP 22 HA -0.01 0.05 0.40 -0.75 4.63 4.32 2orcA5 ASP 22 HB2 0.03 0.02 0.15 -0.04 2.71 2.86 2orcA5 ASP 22 HB3 0.05 -0.04 -0.05 -0.04 2.70 2.61 2orcA5 LEU 23 H 0.01 0.24 -0.36 -0.55 8.37 7.71 2orcA5 LEU 23 HA -0.01 0.10 0.60 -0.75 4.35 4.29 2orcA5 LEU 23 HB2 -0.00 -0.00 0.19 -0.04 1.64 1.79 2orcA5 LEU 23 HB3 -0.09 -0.03 0.02 -0.04 1.64 1.50 2orcA5 LEU 23 HG 0.10 0.02 -0.01 -0.04 1.64 1.71 2orcA5 LEU 23 HD13 0.21 -0.03 -0.08 -0.04 0.93 0.99 2orcA5 LEU 23 HD23 0.32 -0.02 -0.09 -0.04 0.89 1.07 2orcA5 GLY 24 H -0.07 0.21 0.09 -0.55 8.43 8.11 2orcA5 GLY 24 HA2 -0.11 0.03 0.23 -0.51 4.01 3.66 2orcA5 GLY 24 HA3 -0.12 0.18 0.89 -0.51 4.01 4.45 2orcA5 VAL 25 H -0.10 0.24 0.26 -0.55 8.24 8.09 2orcA5 VAL 25 HA -0.24 0.14 0.83 -0.75 4.13 4.11 2orcA5 VAL 25 HB -0.04 -0.13 -0.01 -0.04 2.12 1.90 2orcA5 VAL 25 HG13 -0.16 0.05 -0.14 -0.04 0.97 0.67 2orcA5 VAL 25 HG23 -0.06 0.03 -0.04 -0.04 0.95 0.84 2orcA5 TYR 26 H -0.10 0.08 0.12 -0.55 8.29 7.83 2orcA5 TYR 26 HA -0.00 0.17 0.38 -0.75 4.56 4.35 2orcA5 TYR 26 HB2 -0.00 -0.06 0.15 -0.04 3.06 3.10 2orcA5 TYR 26 HB3 -0.00 -0.15 0.21 -0.04 2.98 3.00 2orcA5 TYR 26 HD2 -0.01 -0.01 0.06 -0.04 7.15 7.15 2orcA5 TYR 26 HE2 -0.01 0.04 0.01 -0.04 6.85 6.84 2orcA5 GLN 27 H 0.18 0.16 0.17 -0.55 8.47 8.43 2orcA5 GLN 27 HA 0.06 0.20 0.53 -0.75 4.36 4.41 2orcA5 GLN 27 HB2 0.07 -0.01 0.17 -0.04 2.15 2.33 2orcA5 GLN 27 HB3 0.04 0.03 -0.02 -0.04 2.02 2.03 2orcA5 GLN 27 HG2 0.05 0.09 -0.01 -0.04 2.40 2.49 2orcA5 GLN 27 HG3 0.04 0.02 0.01 -0.04 2.39 2.42 2orcA5 GLN 27 HE21 0.02 0.03 -0.01 -0.04 6.97 6.96 2orcA5 GLN 27 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2orcA5 SER 28 H 0.09 0.03 -0.10 -0.55 8.46 7.94 2orcA5 SER 28 HA 0.03 0.16 0.48 -0.75 4.49 4.40 2orcA5 SER 28 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 2orcA5 SER 28 HB3 0.05 -0.11 0.18 -0.04 3.93 4.00 2orcA5 ALA 29 H 0.09 0.10 -0.02 -0.55 8.40 8.02 2orcA5 ALA 29 HA 0.06 0.08 0.28 -0.75 4.34 4.00 2orcA5 ALA 29 HB3 0.07 0.02 0.04 -0.04 1.41 1.49 2orcA5 ILE 30 H 0.08 -0.02 -1.24 -0.55 8.25 6.52 2orcA5 ILE 30 HA 0.14 0.08 0.38 -0.75 4.18 4.03 2orcA5 ILE 30 HB 0.07 0.08 0.01 -0.04 1.89 2.01 2orcA5 ILE 30 HG12 0.07 -0.01 -0.05 -0.04 1.49 1.46 2orcA5 ILE 30 HG13 0.06 -0.00 0.04 -0.04 1.21 1.28 2orcA5 ILE 30 HG23 0.06 0.01 -0.07 -0.04 0.93 0.88 2orcA5 ILE 30 HD13 0.17 -0.02 -0.07 -0.04 0.88 0.93 2orcA5 ASN 31 H 0.05 0.52 0.09 -0.55 8.53 8.64 2orcA5 ASN 31 HA 0.06 -0.06 0.38 -0.75 4.76 4.38 2orcA5 ASN 31 HB2 0.03 0.21 0.31 -0.04 2.88 3.38 2orcA5 ASN 31 HB3 0.00 -0.00 0.01 -0.04 2.79 2.76 2orcA5 ASN 31 HD21 -0.03 0.00 0.09 -0.04 7.03 7.05 2orcA5 ASN 31 HD22 0.01 0.00 0.06 -0.04 7.74 7.77 2orcA5 LYS 32 H 0.06 0.26 -1.09 -0.55 8.42 7.10 2orcA5 LYS 32 HA 0.07 0.10 0.68 -0.75 4.32 4.42 2orcA5 LYS 32 HB2 0.06 0.15 0.07 -0.04 1.87 2.11 2orcA5 LYS 32 HB3 0.05 0.01 -0.02 -0.04 1.79 1.79 2orcA5 LYS 32 HG2 0.03 0.01 -0.06 -0.04 1.46 1.39 2orcA5 LYS 32 HG3 0.02 -0.02 -0.21 -0.04 1.46 1.21 2orcA5 LYS 32 HD2 0.03 0.08 -0.32 -0.04 1.69 1.44 2orcA5 LYS 32 HD3 0.04 -0.02 -0.16 -0.04 1.68 1.50 2orcA5 LYS 32 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 2orcA5 LYS 32 HE3 0.01 0.03 -0.09 -0.04 2.99 2.89 2orcA5 ALA 33 H 0.10 0.46 0.16 -0.55 8.40 8.58 2orcA5 ALA 33 HA 0.05 0.05 0.46 -0.75 4.34 4.14 2orcA5 ALA 33 HB3 0.24 0.01 0.15 -0.04 1.41 1.77 2orcA5 ILE 34 H 0.05 0.23 -0.66 -0.55 8.25 7.31 2orcA5 ILE 34 HA -0.09 0.15 0.80 -0.75 4.18 4.29 2orcA5 ILE 34 HB 0.04 -0.06 -0.02 -0.04 1.89 1.82 2orcA5 ILE 34 HG12 -0.03 0.04 -0.26 -0.04 1.49 1.19 2orcA5 ILE 34 HG13 0.06 0.22 -0.24 -0.04 1.21 1.21 2orcA5 ILE 34 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.66 2orcA5 ILE 34 HD13 0.04 -0.00 -0.16 -0.04 0.88 0.72 2orcA5 HIS 35 H 0.12 0.39 0.02 -0.55 8.41 8.39 2orcA5 HIS 35 HA -0.02 -0.01 0.41 -0.75 4.63 4.26 2orcA5 HIS 35 HB2 -0.00 -0.10 0.24 -0.04 3.26 3.36 2orcA5 HIS 35 HB3 -0.00 0.23 0.25 -0.04 3.20 3.64 2orcA5 HIS 35 HD2 -0.00 0.02 -0.15 -0.04 6.97 6.80 2orcA5 HIS 35 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.71 2orcA5 ALA 36 H 0.03 0.14 -0.81 -0.55 8.40 7.21 2orcA5 ALA 36 HA 0.01 0.02 0.33 -0.75 4.34 3.94 2orcA5 ALA 36 HB3 -0.01 0.05 0.01 -0.04 1.41 1.42 2orcA5 GLY 37 H -0.11 0.36 -0.68 -0.55 8.43 7.45 2orcA5 GLY 37 HA2 -0.11 -0.03 0.28 -0.51 4.01 3.63 2orcA5 GLY 37 HA3 -0.10 0.06 0.46 -0.51 4.01 3.92 2orcA5 ARG 38 H -0.11 0.09 -0.16 -0.55 8.46 7.72 2orcA5 ARG 38 HA -0.08 0.10 0.45 -0.75 4.34 4.06 2orcA5 ARG 38 HB2 -0.19 0.07 0.09 -0.04 1.90 1.82 2orcA5 ARG 38 HB3 -0.15 -0.03 -0.02 -0.04 1.80 1.56 2orcA5 ARG 38 HG2 -0.07 0.02 -0.30 -0.04 1.67 1.29 2orcA5 ARG 38 HG3 -0.09 0.10 -0.06 -0.04 1.67 1.58 2orcA5 ARG 38 HD2 -0.07 -0.05 -0.03 -0.04 3.22 3.03 2orcA5 ARG 38 HD3 -0.03 0.01 -0.07 -0.04 3.22 3.10 2orcA5 LYS 39 H -0.08 0.15 0.09 -0.55 8.42 8.03 2orcA5 LYS 39 HA -0.22 0.11 0.60 -0.75 4.32 4.06 2orcA5 LYS 39 HB2 0.01 -0.00 0.24 -0.04 1.87 2.08 2orcA5 LYS 39 HB3 0.11 -0.03 0.38 -0.04 1.79 2.21 2orcA5 LYS 39 HG2 0.44 -0.03 0.11 -0.04 1.46 1.94 2orcA5 LYS 39 HG3 0.10 -0.00 0.08 -0.04 1.46 1.60 2orcA5 LYS 39 HD2 0.08 0.15 0.21 -0.04 1.69 2.08 2orcA5 LYS 39 HD3 0.13 -0.06 0.08 -0.04 1.68 1.79 2orcA5 LYS 39 HE2 0.05 0.03 0.05 -0.04 2.99 3.08 2orcA5 LYS 39 HE3 0.04 -0.04 0.07 -0.04 2.99 3.02 2orcA5 ILE 40 H -0.46 0.38 -0.32 -0.55 8.25 7.29 2orcA5 ILE 40 HA -0.25 0.25 0.85 -0.75 4.18 4.27 2orcA5 ILE 40 HB -0.39 -0.12 -0.01 -0.04 1.89 1.33 2orcA5 ILE 40 HG12 -0.29 -0.03 -0.20 -0.04 1.49 0.93 2orcA5 ILE 40 HG13 -0.32 -0.07 -0.21 -0.04 1.21 0.58 2orcA5 ILE 40 HG23 -0.36 0.04 -0.05 -0.04 0.93 0.52 2orcA5 ILE 40 HD13 -0.65 0.07 -0.01 -0.04 0.88 0.25 2orcA5 PHE 41 H -0.02 0.65 0.32 -0.55 8.34 8.74 2orcA5 PHE 41 HA -0.01 -0.01 0.48 -0.75 4.62 4.32 2orcA5 PHE 41 HB2 0.01 -0.02 -0.13 -0.04 3.15 2.98 2orcA5 PHE 41 HB3 -0.01 -0.02 -0.10 -0.04 3.06 2.89 2orcA5 PHE 41 HD2 -0.01 -0.04 -0.20 -0.04 7.28 6.98 2orcA5 PHE 41 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.29 2orcA5 PHE 41 HZ -0.01 -0.05 -0.05 -0.04 7.32 7.16 2orcA5 LEU 42 H 0.11 0.43 -0.01 -0.55 8.37 8.34 2orcA5 LEU 42 HA 0.11 0.38 0.62 -0.75 4.35 4.71 2orcA5 LEU 42 HB2 -0.11 0.08 0.13 -0.04 1.64 1.70 2orcA5 LEU 42 HB3 0.02 -0.05 -0.11 -0.04 1.64 1.46 2orcA5 LEU 42 HG 0.08 0.30 -0.50 -0.04 1.64 1.48 2orcA5 LEU 42 HD13 0.08 0.01 -0.33 -0.04 0.93 0.64 2orcA5 LEU 42 HD23 0.16 -0.01 -0.12 -0.04 0.89 0.89 2orcA5 THR 43 H 0.17 0.47 0.14 -0.55 8.28 8.51 2orcA5 THR 43 HA -0.03 0.02 0.40 -0.75 4.39 4.02 2orcA5 THR 43 HB -0.03 -0.04 0.21 -0.04 4.32 4.42 2orcA5 THR 43 HG23 -0.12 -0.01 -0.08 -0.04 1.22 0.97 2orcA5 ILE 44 H -0.09 0.52 0.07 -0.55 8.25 8.19 2orcA5 ILE 44 HA -0.00 0.28 0.63 -0.75 4.18 4.33 2orcA5 ILE 44 HB -0.13 0.03 0.26 -0.04 1.89 2.00 2orcA5 ILE 44 HG12 -0.05 0.00 -0.09 -0.04 1.49 1.31 2orcA5 ILE 44 HG13 -0.20 0.18 -0.05 -0.04 1.21 1.10 2orcA5 ILE 44 HG23 -0.03 0.09 -0.04 -0.04 0.93 0.91 2orcA5 ILE 44 HD13 -0.32 -0.02 0.02 -0.04 0.88 0.52 2orcA5 ASN 45 H 0.00 0.17 0.03 -0.55 8.53 8.19 2orcA5 ASN 45 HA -0.02 0.07 0.55 -0.75 4.76 4.61 2orcA5 ASN 45 HB2 0.00 -0.19 0.07 -0.04 2.88 2.72 2orcA5 ASN 45 HB3 -0.01 0.03 0.17 -0.04 2.79 2.94 2orcA5 ASN 45 HD21 0.01 0.08 -0.03 -0.04 7.03 7.05 2orcA5 ASN 45 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 2orcA5 ALA 46 H 0.00 0.17 0.16 -0.55 8.40 8.19 2orcA5 ALA 46 HA 0.02 0.19 0.47 -0.75 4.34 4.26 2orcA5 ALA 46 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2orcA5 ASP 47 H 0.01 -0.10 -0.66 -0.55 8.40 7.10 2orcA5 ASP 47 HA 0.01 0.22 0.64 -0.75 4.63 4.75 2orcA5 ASP 47 HB2 0.01 -0.09 0.06 -0.04 2.71 2.64 2orcA5 ASP 47 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 2orcA5 GLY 48 H 0.01 0.34 -0.40 -0.55 8.43 7.84 2orcA5 GLY 48 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 2orcA5 GLY 48 HA3 0.01 0.12 0.51 -0.51 4.01 4.15 2orcA5 SER 49 H 0.02 -0.15 -0.73 -0.55 8.46 7.05 2orcA5 SER 49 HA 0.03 0.09 0.28 -0.75 4.49 4.13 2orcA5 SER 49 HB2 0.03 -0.16 0.04 -0.04 3.95 3.82 2orcA5 SER 49 HB3 0.07 0.04 -0.06 -0.04 3.93 3.93 2orcA5 VAL 50 H 0.05 0.15 0.13 -0.55 8.24 8.02 2orcA5 VAL 50 HA 0.05 0.10 0.68 -0.75 4.13 4.21 2orcA5 VAL 50 HB 0.02 0.08 0.17 -0.04 2.12 2.35 2orcA5 VAL 50 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.75 2orcA5 VAL 50 HG23 0.02 0.03 -0.20 -0.04 0.95 0.76 2orcA5 TYR 51 H 0.16 0.23 -0.23 -0.55 8.29 7.90 2orcA5 TYR 51 HA 0.03 0.19 0.76 -0.75 4.56 4.78 2orcA5 TYR 51 HB2 -0.00 0.27 0.18 -0.04 3.06 3.47 2orcA5 TYR 51 HB3 0.01 -0.25 0.32 -0.04 2.98 3.03 2orcA5 TYR 51 HD2 0.01 -0.03 -0.06 -0.04 7.15 7.03 2orcA5 TYR 51 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.78 2orcA5 ALA 52 H 0.00 0.34 -0.02 -0.55 8.40 8.18 2orcA5 ALA 52 HA 0.12 0.38 0.77 -0.75 4.34 4.86 2orcA5 ALA 52 HB3 0.24 0.00 0.19 -0.04 1.41 1.80 2orcA5 GLU 53 H 0.16 0.39 0.30 -0.55 8.60 8.90 2orcA5 GLU 53 HA 0.08 0.31 0.89 -0.75 4.29 4.81 2orcA5 GLU 53 HB2 0.21 -0.06 -0.07 -0.04 2.09 2.13 2orcA5 GLU 53 HB3 0.20 -0.04 -0.02 -0.04 1.99 2.09 2orcA5 GLU 53 HG2 0.11 0.03 0.14 -0.04 2.34 2.58 2orcA5 GLU 53 HG3 0.09 -0.01 -0.08 -0.04 2.34 2.30 2orcA5 GLU 54 H 0.09 0.25 0.40 -0.55 8.60 8.79 2orcA5 GLU 54 HA 0.06 0.20 0.88 -0.75 4.29 4.68 2orcA5 GLU 54 HB2 -0.03 0.06 -0.25 -0.04 2.09 1.83 2orcA5 GLU 54 HB3 0.04 0.00 0.01 -0.04 1.99 2.00 2orcA5 GLU 54 HG2 -0.01 -0.13 -0.09 -0.04 2.34 2.06 2orcA5 GLU 54 HG3 -0.09 -0.02 -0.14 -0.04 2.34 2.05 2orcA5 VAL 55 H 0.11 0.36 0.09 -0.55 8.24 8.24 2orcA5 VAL 55 HA 0.07 0.21 0.69 -0.75 4.13 4.34 2orcA5 VAL 55 HB 0.19 -0.01 0.17 -0.04 2.12 2.43 2orcA5 VAL 55 HG13 0.04 -0.04 -0.10 -0.04 0.97 0.82 2orcA5 VAL 55 HG23 0.19 0.10 -0.39 -0.04 0.95 0.81 2orcA5 LYS 56 H 0.06 0.22 0.37 -0.55 8.42 8.52 2orcA5 LYS 56 HA 0.03 0.03 0.49 -0.75 4.32 4.11 2orcA5 LYS 56 HB2 0.03 0.00 0.12 -0.04 1.87 1.98 2orcA5 LYS 56 HB3 0.03 0.16 -0.29 -0.04 1.79 1.65 2orcA5 LYS 56 HG2 0.05 -0.13 -0.20 -0.04 1.46 1.13 2orcA5 LYS 56 HG3 0.07 0.26 -0.27 -0.04 1.46 1.48 2orcA5 LYS 56 HD2 0.04 -0.03 -0.14 -0.04 1.69 1.51 2orcA5 LYS 56 HD3 0.05 -0.06 -0.13 -0.04 1.68 1.50 2orcA5 LYS 56 HE2 0.07 -0.04 -0.05 -0.04 2.99 2.92 2orcA5 LYS 56 HE3 0.08 0.26 -0.06 -0.04 2.99 3.24 2orcA5 ASP 56 H 0.02 0.24 0.06 -0.55 8.40 8.18 2orcA5 ASP 56 HA 0.01 0.04 0.32 -0.75 4.63 4.26 2orcA5 ASP 56 HB2 0.01 -0.03 -0.16 -0.04 2.71 2.49 2orcA5 ASP 56 HB3 0.01 0.24 0.07 -0.04 2.70 2.99 2orcA5 GLY 56 H 0.02 0.02 -0.64 -0.55 8.43 7.29 2orcA5 GLY 56 HA2 0.01 -0.01 0.24 -0.51 4.01 3.74 2orcA5 GLY 56 HA3 0.01 0.23 0.79 -0.51 4.01 4.53 2orcA5 GLU 56 H 0.02 0.42 -0.43 -0.55 8.60 8.06 2orcA5 GLU 56 HA 0.02 0.03 0.42 -0.75 4.29 4.00 2orcA5 GLU 56 HB2 0.02 0.02 0.23 -0.04 2.09 2.32 2orcA5 GLU 56 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 2orcA5 GLU 56 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 2orcA5 GLU 56 HG3 0.01 0.12 0.06 -0.04 2.34 2.49 2orcA5 VAL 56 H 0.03 0.15 0.35 -0.55 8.24 8.22 2orcA5 VAL 56 HA 0.05 0.41 0.95 -0.75 4.13 4.78 2orcA5 VAL 56 HB 0.05 -0.03 0.15 -0.04 2.12 2.25 2orcA5 VAL 56 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 2orcA5 VAL 56 HG23 0.03 -0.01 0.10 -0.04 0.95 1.03 2orcA5 LYS 56 H 0.06 0.22 0.37 -0.55 8.42 8.52 2orcA5 LYS 56 HA 0.03 0.03 0.49 -0.75 4.32 4.11 2orcA5 LYS 56 HB2 0.03 0.00 0.12 -0.04 1.87 1.98 2orcA5 LYS 56 HB3 0.03 0.16 -0.29 -0.04 1.79 1.65 2orcA5 LYS 56 HG2 0.05 -0.13 -0.20 -0.04 1.46 1.13 2orcA5 LYS 56 HG3 0.07 0.26 -0.27 -0.04 1.46 1.48 2orcA5 LYS 56 HD2 0.04 -0.03 -0.14 -0.04 1.69 1.51 2orcA5 LYS 56 HD3 0.05 -0.06 -0.13 -0.04 1.68 1.50 2orcA5 LYS 56 HE2 0.07 -0.04 -0.05 -0.04 2.99 2.92 2orcA5 LYS 56 HE3 0.08 0.26 -0.06 -0.04 2.99 3.24 2orcA5 PRO 57 HA -0.00 0.19 0.56 -0.51 4.44 4.68 2orcA5 PRO 57 HB2 -0.04 -0.04 0.03 -0.04 2.28 2.19 2orcA5 PRO 57 HB3 -0.11 0.03 0.13 -0.04 2.02 2.03 2orcA5 PRO 57 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 2orcA5 PRO 57 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 2orcA5 PRO 57 HD2 0.01 0.13 0.15 -0.04 3.68 3.93 2orcA5 PRO 57 HD3 0.01 0.12 0.25 -0.04 3.65 3.99 2orcA5 PHE 58 H 0.06 0.25 0.31 -0.55 8.34 8.42 2orcA5 PHE 58 HA -0.03 0.03 0.63 -0.75 4.62 4.50 2orcA5 PHE 58 HB2 -0.02 0.15 -0.16 -0.04 3.15 3.08 2orcA5 PHE 58 HB3 -0.02 0.13 -0.17 -0.04 3.06 2.96 2orcA5 PHE 58 HD2 -0.01 0.02 -0.14 -0.04 7.28 7.10 2orcA5 PHE 58 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.24 2orcA5 PHE 58 HZ -0.01 -0.07 -0.06 -0.04 7.32 7.15 2orcA5 PRO 59 HA -0.95 0.13 0.34 -0.51 4.44 3.44 2orcA5 PRO 59 HB2 -0.52 0.04 0.14 -0.04 2.28 1.90 2orcA5 PRO 59 HB3 -1.85 -0.01 0.04 -0.04 2.02 0.16 2orcA5 PRO 59 HG2 -0.38 0.06 -0.14 -0.04 2.03 1.53 2orcA5 PRO 59 HG3 -0.60 -0.05 -0.11 -0.04 2.03 1.23 2orcA5 PRO 59 HD2 -0.30 0.16 0.02 -0.04 3.68 3.51 2orcA5 PRO 59 HD3 -0.41 0.08 0.29 -0.04 3.65 3.57 2orcA5 SER 60 H -0.13 -0.04 -0.15 -0.55 8.46 7.59 2orcA5 SER 60 HA -0.10 0.06 0.28 -0.75 4.49 3.97 2orcA5 SER 60 HB2 -0.08 0.02 -0.01 -0.04 3.95 3.84 2orcA5 SER 60 HB3 -0.04 0.06 -0.14 -0.04 3.93 3.77 2orcA5 ASN 61 H -0.04 0.04 0.06 -0.55 8.53 8.03 2orcA5 ASN 61 HA -0.02 -0.10 0.37 -0.75 4.76 4.26 2orcA5 ASN 61 HB2 -0.01 -0.08 -0.41 -0.04 2.88 2.34 2orcA5 ASN 61 HB3 0.00 0.22 0.26 -0.04 2.79 3.22 2orcA5 ASN 61 HD21 -0.00 0.01 -0.23 -0.04 7.03 6.77 2orcA5 ASN 61 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 2orcA5 LYS 62 H -0.03 0.01 -0.04 -0.55 8.42 7.81 2orcA5 LYS 62 HA -0.01 0.10 0.48 -0.75 4.32 4.13 2orcA5 LYS 62 HB2 -0.05 0.32 -0.34 -0.04 1.87 1.76 2orcA5 LYS 62 HB3 -0.05 -0.08 -0.06 -0.04 1.79 1.56 2orcA5 LYS 62 HG2 -0.02 0.06 0.06 -0.04 1.46 1.53 2orcA5 LYS 62 HG3 -0.02 0.00 0.05 -0.04 1.46 1.44 2orcA5 LYS 62 HD2 -0.05 0.00 0.01 -0.04 1.69 1.62 2orcA5 LYS 62 HD3 -0.02 -0.06 0.05 -0.04 1.68 1.60 2orcA5 LYS 62 HE2 -0.01 -0.07 0.02 -0.04 2.99 2.88 2orcA5 LYS 62 HE3 -0.04 0.06 0.01 -0.04 2.99 2.97 2orcA5 LYS 63 H -0.01 0.08 0.05 -0.55 8.42 7.99 2orcA5 LYS 63 HA -0.01 0.02 0.34 -0.75 4.32 3.91 2orcA5 LYS 63 HB2 -0.01 0.04 0.11 -0.04 1.87 1.97 2orcA5 LYS 63 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 2orcA5 LYS 63 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.35 2orcA5 LYS 63 HG3 -0.00 -0.02 -0.40 -0.04 1.46 0.99 2orcA5 LYS 63 HD2 -0.00 0.08 -0.03 -0.04 1.69 1.70 2orcA5 LYS 63 HD3 -0.00 0.05 -0.04 -0.04 1.68 1.65 2orcA5 LYS 63 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2orcA5 LYS 63 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2orcA5 THR 64 H -0.01 0.08 0.16 -0.55 8.28 7.96 2orcA5 THR 64 HA -0.01 0.14 0.60 -0.75 4.39 4.38 2orcA5 THR 64 HB -0.00 0.02 0.06 -0.04 4.32 4.36 2orcA5 THR 64 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 2orcA5 THR 65 H 0.00 0.18 0.15 -0.55 8.28 8.06 2orcA5 THR 65 HA 0.00 0.02 0.30 -0.75 4.39 3.96 2orcA5 THR 65 HB 0.00 -0.04 -0.03 -0.04 4.32 4.20 2orcA5 THR 65 HG23 -0.00 -0.02 -0.31 -0.04 1.22 0.85 2orcA5 ALA 66 H -0.00 0.10 -1.13 -0.55 8.40 6.82 2orcA5 ALA 66 HA 0.00 -0.01 -0.04 -0.75 4.34 3.53 2orcA5 ALA 66 HB3 0.00 -0.02 -0.25 -0.04 1.41 1.11