============================================================================= 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 -9.753 8.865 -9.757 -99.200 -91.000 PHE 14 1.000 -8.142 9.089 -13.630 -99.200 -91.000 TYR 26 0.840 -17.844 23.247 -17.941 -99.200 -91.000 HIS 35 0.900 -3.344 27.125 -7.792 -99.200 -91.000 PHE 41 1.000 -8.354 13.155 1.138 -99.200 -91.000 TYR 51 0.840 -21.065 9.182 -3.324 -99.200 -91.000 PHE 63 1.000 -14.898 20.022 -5.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2orcA15 MET 1 HA -0.03 -0.05 0.09 -0.75 4.52 3.77 2orcA15 MET 1 HB2 -0.06 0.02 0.02 -0.04 2.15 2.09 2orcA15 MET 1 HB3 -0.04 -0.01 0.13 -0.04 2.03 2.07 2orcA15 MET 1 HG2 -0.03 -0.02 0.02 -0.04 2.63 2.56 2orcA15 MET 1 HG3 -0.06 0.00 0.01 -0.04 2.56 2.48 2orcA15 MET 1 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.02 2orcA15 GLU 2 H -0.03 0.08 0.00 -0.55 8.60 8.11 2orcA15 GLU 2 HA -0.02 0.13 0.72 -0.75 4.29 4.37 2orcA15 GLU 2 HB2 -0.04 0.13 -0.26 -0.04 2.09 1.89 2orcA15 GLU 2 HB3 -0.02 -0.08 0.08 -0.04 1.99 1.92 2orcA15 GLU 2 HG2 -0.02 0.05 0.10 -0.04 2.34 2.44 2orcA15 GLU 2 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.23 2orcA15 GLN 3 H -0.02 0.26 0.04 -0.55 8.47 8.21 2orcA15 GLN 3 HA 0.02 0.23 0.88 -0.75 4.36 4.73 2orcA15 GLN 3 HB2 -0.00 0.05 0.04 -0.04 2.15 2.19 2orcA15 GLN 3 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 2orcA15 GLN 3 HG2 0.01 0.16 -0.29 -0.04 2.40 2.25 2orcA15 GLN 3 HG3 0.01 -0.05 -0.09 -0.04 2.39 2.22 2orcA15 GLN 3 HE21 0.03 0.08 -0.01 -0.04 6.97 7.02 2orcA15 GLN 3 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 2orcA15 ARG 4 H 0.02 0.23 -0.18 -0.55 8.46 7.97 2orcA15 ARG 4 HA 0.03 0.32 0.25 -0.75 4.34 4.18 2orcA15 ARG 4 HB2 0.01 -0.00 -0.00 -0.04 1.90 1.86 2orcA15 ARG 4 HB3 0.07 -0.01 0.15 -0.04 1.80 1.97 2orcA15 ARG 4 HG2 0.16 -0.11 -0.24 -0.04 1.67 1.44 2orcA15 ARG 4 HG3 0.04 0.03 -0.23 -0.04 1.67 1.48 2orcA15 ARG 4 HD2 -0.16 -0.02 -0.06 -0.04 3.22 2.94 2orcA15 ARG 4 HD3 -0.01 0.04 -0.13 -0.04 3.22 3.07 2orcA15 ILE 5 H -0.04 0.65 0.35 -0.55 8.25 8.66 2orcA15 ILE 5 HA 0.11 0.02 0.62 -0.75 4.18 4.19 2orcA15 ILE 5 HB -0.17 0.07 0.16 -0.04 1.89 1.91 2orcA15 ILE 5 HG12 0.11 -0.04 -0.13 -0.04 1.49 1.39 2orcA15 ILE 5 HG13 0.00 0.34 0.03 -0.04 1.21 1.55 2orcA15 ILE 5 HG23 0.32 -0.04 -0.00 -0.04 0.93 1.18 2orcA15 ILE 5 HD13 0.24 -0.02 0.01 -0.04 0.88 1.08 2orcA15 THR 6 H 0.06 0.08 0.19 -0.55 8.28 8.06 2orcA15 THR 6 HA -0.28 0.42 0.17 -0.75 4.39 3.95 2orcA15 THR 6 HB -0.19 -0.06 0.22 -0.04 4.32 4.24 2orcA15 THR 6 HG23 -0.07 0.06 0.19 -0.04 1.22 1.36 2orcA15 LEU 7 H -0.12 0.09 0.04 -0.55 8.37 7.84 2orcA15 LEU 7 HA 0.04 0.24 0.59 -0.75 4.35 4.46 2orcA15 LEU 7 HB2 -0.07 0.12 -0.04 -0.04 1.64 1.62 2orcA15 LEU 7 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 2orcA15 LEU 7 HG 0.05 -0.05 -0.46 -0.04 1.64 1.13 2orcA15 LEU 7 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.86 2orcA15 LEU 7 HD23 0.16 0.05 -0.16 -0.04 0.89 0.90 2orcA15 LYS 8 H -0.03 -0.03 0.02 -0.55 8.42 7.82 2orcA15 LYS 8 HA -0.01 0.16 0.43 -0.75 4.32 4.15 2orcA15 LYS 8 HB2 -0.02 0.09 0.11 -0.04 1.87 2.01 2orcA15 LYS 8 HB3 -0.04 -0.15 0.17 -0.04 1.79 1.73 2orcA15 LYS 8 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.37 2orcA15 LYS 8 HG3 -0.02 0.08 -0.04 -0.04 1.46 1.44 2orcA15 LYS 8 HD2 -0.03 -0.03 -0.16 -0.04 1.69 1.42 2orcA15 LYS 8 HD3 -0.04 -0.03 -0.36 -0.04 1.68 1.20 2orcA15 LYS 8 HE2 -0.03 -0.00 -0.09 -0.04 2.99 2.83 2orcA15 LYS 8 HE3 -0.03 0.04 -0.07 -0.04 2.99 2.89 2orcA15 ASP 9 H -0.03 0.08 0.00 -0.55 8.40 7.91 2orcA15 ASP 9 HA -0.03 0.10 0.28 -0.75 4.63 4.23 2orcA15 ASP 9 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.79 2orcA15 ASP 9 HB3 0.05 -0.02 0.02 -0.04 2.70 2.71 2orcA15 TYR 10 H 0.15 0.04 -0.56 -0.55 8.29 7.37 2orcA15 TYR 10 HA 0.10 0.01 0.26 -0.75 4.56 4.17 2orcA15 TYR 10 HB2 0.07 0.15 -0.14 -0.04 3.06 3.10 2orcA15 TYR 10 HB3 0.06 -0.01 -0.10 -0.04 2.98 2.89 2orcA15 TYR 10 HD2 0.24 -0.03 -0.02 -0.04 7.15 7.30 2orcA15 TYR 10 HE2 0.08 -0.02 -0.03 -0.04 6.85 6.84 2orcA15 ALA 11 H 0.01 0.35 -0.34 -0.55 8.40 7.87 2orcA15 ALA 11 HA -1.44 0.02 0.47 -0.75 4.34 2.64 2orcA15 ALA 11 HB3 -0.12 0.05 0.12 -0.04 1.41 1.41 2orcA15 MET 12 H -0.24 0.50 -0.44 -0.55 8.47 7.75 2orcA15 MET 12 HA -0.20 -0.04 0.33 -0.75 4.52 3.86 2orcA15 MET 12 HB2 -0.11 0.08 0.10 -0.04 2.15 2.19 2orcA15 MET 12 HB3 -0.09 -0.03 -0.06 -0.04 2.03 1.80 2orcA15 MET 12 HG2 -0.09 -0.05 -0.08 -0.04 2.63 2.37 2orcA15 MET 12 HG3 -0.06 -0.07 -0.10 -0.04 2.56 2.28 2orcA15 MET 12 HE3 -0.06 -0.01 -0.03 -0.04 2.10 1.96 2orcA15 ARG 13 H -0.36 0.48 -0.29 -0.55 8.46 7.74 2orcA15 ARG 13 HA -0.08 0.01 0.44 -0.75 4.34 3.96 2orcA15 ARG 13 HB2 -0.04 -0.03 0.07 -0.04 1.90 1.86 2orcA15 ARG 13 HB3 -0.01 0.05 0.16 -0.04 1.80 1.96 2orcA15 ARG 13 HG2 0.10 -0.05 -0.03 -0.04 1.67 1.65 2orcA15 ARG 13 HG3 0.04 0.02 -0.02 -0.04 1.67 1.66 2orcA15 ARG 13 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2orcA15 ARG 13 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 2orcA15 PHE 14 H -1.10 0.22 -0.01 -0.55 8.34 6.90 2orcA15 PHE 14 HA -0.08 0.20 0.92 -0.75 4.62 4.90 2orcA15 PHE 14 HB2 -0.10 -0.05 0.01 -0.04 3.15 2.97 2orcA15 PHE 14 HB3 -0.13 -0.00 -0.02 -0.04 3.06 2.86 2orcA15 PHE 14 HD2 -0.27 -0.08 -0.04 -0.04 7.28 6.86 2orcA15 PHE 14 HE2 -1.49 -0.21 -0.10 -0.04 7.38 5.54 2orcA15 PHE 14 HZ -0.53 -0.03 -0.16 -0.04 7.32 6.56 2orcA15 GLY 15 H -1.42 0.20 0.24 -0.55 8.43 6.90 2orcA15 GLY 15 HA2 -0.15 0.09 0.38 -0.51 4.01 3.82 2orcA15 GLY 15 HA3 0.01 -0.01 0.50 -0.51 4.01 4.00 2orcA15 GLN 16 H -0.06 0.20 0.20 -0.55 8.47 8.26 2orcA15 GLN 16 HA -0.06 0.18 0.73 -0.75 4.36 4.44 2orcA15 GLN 16 HB2 -0.04 0.03 0.16 -0.04 2.15 2.26 2orcA15 GLN 16 HB3 0.00 -0.00 -0.01 -0.04 2.02 1.98 2orcA15 GLN 16 HG2 -0.02 0.00 0.05 -0.04 2.40 2.39 2orcA15 GLN 16 HG3 -0.08 0.07 -0.11 -0.04 2.39 2.23 2orcA15 GLN 16 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 2orcA15 GLN 16 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 2orcA15 THR 17 H 0.03 0.13 0.06 -0.55 8.28 7.95 2orcA15 THR 17 HA 0.05 0.11 0.46 -0.75 4.39 4.26 2orcA15 THR 17 HB 0.03 0.00 0.12 -0.04 4.32 4.43 2orcA15 THR 17 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 2orcA15 LYS 18 H 0.16 0.06 -0.53 -0.55 8.42 7.55 2orcA15 LYS 18 HA 0.07 0.20 0.59 -0.75 4.32 4.42 2orcA15 LYS 18 HB2 0.46 0.07 -0.03 -0.04 1.87 2.34 2orcA15 LYS 18 HB3 -0.03 0.07 -0.02 -0.04 1.79 1.77 2orcA15 LYS 18 HG2 0.09 -0.09 -0.24 -0.04 1.46 1.17 2orcA15 LYS 18 HG3 0.21 0.02 -0.13 -0.04 1.46 1.53 2orcA15 LYS 18 HD2 -0.01 0.04 -0.07 -0.04 1.69 1.61 2orcA15 LYS 18 HD3 -0.00 0.03 -0.06 -0.04 1.68 1.61 2orcA15 LYS 18 HE2 0.05 -0.06 -0.07 -0.04 2.99 2.87 2orcA15 LYS 18 HE3 0.03 0.05 -0.05 -0.04 2.99 2.98 2orcA15 THR 19 H 0.30 0.12 -0.19 -0.55 8.28 7.96 2orcA15 THR 19 HA 0.35 0.11 0.41 -0.75 4.39 4.50 2orcA15 THR 19 HB 0.11 0.02 0.24 -0.04 4.32 4.65 2orcA15 THR 19 HG23 0.17 0.02 -0.03 -0.04 1.22 1.34 2orcA15 ALA 20 H 0.09 0.27 -0.37 -0.55 8.40 7.84 2orcA15 ALA 20 HA 0.03 0.06 0.55 -0.75 4.34 4.23 2orcA15 ALA 20 HB3 0.04 0.04 0.02 -0.04 1.41 1.47 2orcA15 LYS 21 H 0.05 0.11 -0.48 -0.55 8.42 7.55 2orcA15 LYS 21 HA -0.01 0.06 0.48 -0.75 4.32 4.10 2orcA15 LYS 21 HB2 0.03 0.07 0.26 -0.04 1.87 2.19 2orcA15 LYS 21 HB3 0.01 -0.01 0.02 -0.04 1.79 1.76 2orcA15 LYS 21 HG2 0.02 -0.04 0.03 -0.04 1.46 1.44 2orcA15 LYS 21 HG3 0.02 -0.06 0.04 -0.04 1.46 1.42 2orcA15 LYS 21 HD2 -0.00 0.05 0.07 -0.04 1.69 1.77 2orcA15 LYS 21 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 2orcA15 LYS 21 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2orcA15 LYS 21 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 2orcA15 ASP 22 H 0.04 0.18 -0.44 -0.55 8.40 7.64 2orcA15 ASP 22 HA 0.00 0.08 0.51 -0.75 4.63 4.47 2orcA15 ASP 22 HB2 0.08 0.02 0.15 -0.04 2.71 2.92 2orcA15 ASP 22 HB3 0.03 0.00 -0.04 -0.04 2.70 2.66 2orcA15 LEU 23 H 0.00 0.16 -0.18 -0.55 8.37 7.80 2orcA15 LEU 23 HA -0.06 0.14 0.47 -0.75 4.35 4.15 2orcA15 LEU 23 HB2 -0.05 -0.12 0.17 -0.04 1.64 1.59 2orcA15 LEU 23 HB3 -0.12 -0.00 -0.01 -0.04 1.64 1.46 2orcA15 LEU 23 HG -0.01 0.03 0.06 -0.04 1.64 1.69 2orcA15 LEU 23 HD13 -0.14 -0.01 -0.00 -0.04 0.93 0.73 2orcA15 LEU 23 HD23 -0.11 0.00 -0.19 -0.04 0.89 0.55 2orcA15 GLY 24 H -0.05 0.07 0.03 -0.55 8.43 7.94 2orcA15 GLY 24 HA2 -0.08 0.02 0.20 -0.51 4.01 3.64 2orcA15 GLY 24 HA3 -0.07 0.22 0.86 -0.51 4.01 4.50 2orcA15 VAL 25 H -0.09 0.35 0.29 -0.55 8.24 8.24 2orcA15 VAL 25 HA -0.33 0.13 0.81 -0.75 4.13 3.99 2orcA15 VAL 25 HB 0.04 -0.07 -0.03 -0.04 2.12 2.02 2orcA15 VAL 25 HG13 0.03 0.11 -0.17 -0.04 0.97 0.90 2orcA15 VAL 25 HG23 0.01 0.00 -0.01 -0.04 0.95 0.90 2orcA15 TYR 26 H -0.35 0.11 0.13 -0.55 8.29 7.63 2orcA15 TYR 26 HA 0.03 0.16 0.42 -0.75 4.56 4.41 2orcA15 TYR 26 HB2 0.02 -0.17 0.09 -0.04 3.06 2.96 2orcA15 TYR 26 HB3 0.02 -0.01 0.17 -0.04 2.98 3.11 2orcA15 TYR 26 HD2 0.02 -0.03 0.06 -0.04 7.15 7.16 2orcA15 TYR 26 HE2 0.02 0.05 0.01 -0.04 6.85 6.88 2orcA15 GLN 27 H 0.16 0.18 0.17 -0.55 8.47 8.43 2orcA15 GLN 27 HA 0.07 0.15 0.41 -0.75 4.36 4.23 2orcA15 GLN 27 HB2 0.07 -0.02 0.17 -0.04 2.15 2.34 2orcA15 GLN 27 HB3 0.05 0.04 -0.01 -0.04 2.02 2.06 2orcA15 GLN 27 HG2 0.04 -0.00 -0.03 -0.04 2.40 2.37 2orcA15 GLN 27 HG3 0.06 0.04 0.01 -0.04 2.39 2.46 2orcA15 GLN 27 HE21 0.03 -0.08 -0.07 -0.04 6.97 6.82 2orcA15 GLN 27 HE22 0.03 0.05 0.00 -0.04 7.69 7.73 2orcA15 SER 28 H 0.11 0.07 -0.15 -0.55 8.46 7.95 2orcA15 SER 28 HA 0.04 0.11 0.38 -0.75 4.49 4.27 2orcA15 SER 28 HB2 0.02 0.10 -0.02 -0.04 3.95 4.01 2orcA15 SER 28 HB3 0.02 0.04 0.08 -0.04 3.93 4.04 2orcA15 ALA 29 H 0.15 0.05 -0.20 -0.55 8.40 7.85 2orcA15 ALA 29 HA 0.07 0.07 0.28 -0.75 4.34 4.00 2orcA15 ALA 29 HB3 0.16 0.05 0.04 -0.04 1.41 1.61 2orcA15 ILE 30 H 0.10 0.13 -1.09 -0.55 8.25 6.84 2orcA15 ILE 30 HA 0.15 0.09 0.39 -0.75 4.18 4.06 2orcA15 ILE 30 HB 0.08 0.11 0.18 -0.04 1.89 2.22 2orcA15 ILE 30 HG12 0.08 0.03 -0.10 -0.04 1.49 1.45 2orcA15 ILE 30 HG13 0.06 -0.03 -0.06 -0.04 1.21 1.14 2orcA15 ILE 30 HG23 0.05 -0.04 -0.08 -0.04 0.93 0.83 2orcA15 ILE 30 HD13 0.08 -0.00 -0.08 -0.04 0.88 0.83 2orcA15 ASN 31 H 0.06 0.51 0.13 -0.55 8.53 8.68 2orcA15 ASN 31 HA 0.07 -0.01 0.38 -0.75 4.76 4.45 2orcA15 ASN 31 HB2 0.04 0.09 0.19 -0.04 2.88 3.17 2orcA15 ASN 31 HB3 0.04 0.02 0.02 -0.04 2.79 2.82 2orcA15 ASN 31 HD21 0.06 0.01 0.01 -0.04 7.03 7.07 2orcA15 ASN 31 HD22 0.07 0.01 0.04 -0.04 7.74 7.82 2orcA15 LYS 32 H 0.06 0.25 -1.06 -0.55 8.42 7.11 2orcA15 LYS 32 HA 0.00 0.07 0.67 -0.75 4.32 4.31 2orcA15 LYS 32 HB2 0.02 0.05 0.04 -0.04 1.87 1.94 2orcA15 LYS 32 HB3 -0.01 0.02 -0.05 -0.04 1.79 1.71 2orcA15 LYS 32 HG2 -0.03 -0.00 -0.06 -0.04 1.46 1.33 2orcA15 LYS 32 HG3 -0.01 -0.03 -0.20 -0.04 1.46 1.18 2orcA15 LYS 32 HD2 0.00 -0.09 -0.23 -0.04 1.69 1.33 2orcA15 LYS 32 HD3 0.03 -0.07 -0.62 -0.04 1.68 0.98 2orcA15 LYS 32 HE2 0.01 -0.05 -0.10 -0.04 2.99 2.81 2orcA15 LYS 32 HE3 -0.01 0.06 -0.08 -0.04 2.99 2.92 2orcA15 ALA 33 H 0.06 0.44 -0.03 -0.55 8.40 8.32 2orcA15 ALA 33 HA -0.10 0.14 0.44 -0.75 4.34 4.06 2orcA15 ALA 33 HB3 -0.11 -0.00 0.09 -0.04 1.41 1.35 2orcA15 ILE 34 H 0.09 0.11 -0.46 -0.55 8.25 7.44 2orcA15 ILE 34 HA 0.06 0.25 0.65 -0.75 4.18 4.39 2orcA15 ILE 34 HB 0.08 -0.07 0.01 -0.04 1.89 1.87 2orcA15 ILE 34 HG12 0.08 -0.07 -0.20 -0.04 1.49 1.27 2orcA15 ILE 34 HG13 0.13 0.20 -0.15 -0.04 1.21 1.36 2orcA15 ILE 34 HG23 0.02 -0.05 -0.15 -0.04 0.93 0.72 2orcA15 ILE 34 HD13 0.05 -0.05 -0.26 -0.04 0.88 0.58 2orcA15 HIS 35 H 0.14 0.25 -0.22 -0.55 8.41 8.04 2orcA15 HIS 35 HA -0.00 0.00 0.42 -0.75 4.63 4.30 2orcA15 HIS 35 HB2 0.00 -0.08 0.19 -0.04 3.26 3.34 2orcA15 HIS 35 HB3 -0.00 0.14 0.31 -0.04 3.20 3.61 2orcA15 HIS 35 HD2 -0.00 -0.04 0.02 -0.04 6.97 6.91 2orcA15 HIS 35 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.63 2orcA15 ALA 36 H 0.17 0.27 -0.14 -0.55 8.40 8.15 2orcA15 ALA 36 HA 0.14 0.07 0.55 -0.75 4.34 4.34 2orcA15 ALA 36 HB3 0.05 0.05 0.16 -0.04 1.41 1.63 2orcA15 GLY 37 H 0.03 0.31 -1.26 -0.55 8.43 6.96 2orcA15 GLY 37 HA2 0.00 -0.02 0.36 -0.51 4.01 3.83 2orcA15 GLY 37 HA3 -0.01 0.11 0.29 -0.51 4.01 3.88 2orcA15 ARG 38 H -0.00 0.04 0.04 -0.55 8.46 7.99 2orcA15 ARG 38 HA -0.03 0.10 0.59 -0.75 4.34 4.26 2orcA15 ARG 38 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 2orcA15 ARG 38 HB3 -0.03 -0.12 0.21 -0.04 1.80 1.81 2orcA15 ARG 38 HG2 -0.02 -0.02 0.09 -0.04 1.67 1.68 2orcA15 ARG 38 HG3 -0.05 -0.03 0.08 -0.04 1.67 1.63 2orcA15 ARG 38 HD2 -0.02 -0.03 -0.52 -0.04 3.22 2.61 2orcA15 ARG 38 HD3 -0.08 0.16 0.12 -0.04 3.22 3.38 2orcA15 LYS 39 H -0.06 0.02 0.19 -0.55 8.42 8.02 2orcA15 LYS 39 HA -0.07 -0.06 0.47 -0.75 4.32 3.90 2orcA15 LYS 39 HB2 0.04 0.12 -0.49 -0.04 1.87 1.51 2orcA15 LYS 39 HB3 0.14 0.16 0.35 -0.04 1.79 2.40 2orcA15 LYS 39 HG2 0.16 -0.02 0.06 -0.04 1.46 1.62 2orcA15 LYS 39 HG3 0.06 -0.07 0.09 -0.04 1.46 1.49 2orcA15 LYS 39 HD2 0.06 0.08 0.00 -0.04 1.69 1.79 2orcA15 LYS 39 HD3 0.06 -0.04 0.01 -0.04 1.68 1.67 2orcA15 LYS 39 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 2orcA15 LYS 39 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.88 2orcA15 ILE 40 H -0.59 0.00 0.21 -0.55 8.25 7.33 2orcA15 ILE 40 HA -0.07 0.21 0.98 -0.75 4.18 4.54 2orcA15 ILE 40 HB -0.18 -0.46 0.07 -0.04 1.89 1.28 2orcA15 ILE 40 HG12 0.02 0.30 -0.45 -0.04 1.49 1.33 2orcA15 ILE 40 HG13 -0.10 -0.35 -0.65 -0.04 1.21 0.06 2orcA15 ILE 40 HG23 0.06 0.04 -0.01 -0.04 0.93 0.98 2orcA15 ILE 40 HD13 0.06 0.01 0.07 -0.04 0.88 0.97 2orcA15 PHE 41 H 0.06 0.47 0.20 -0.55 8.34 8.51 2orcA15 PHE 41 HA -0.01 0.04 0.29 -0.75 4.62 4.19 2orcA15 PHE 41 HB2 0.01 0.09 -0.06 -0.04 3.15 3.15 2orcA15 PHE 41 HB3 -0.00 -0.01 -0.10 -0.04 3.06 2.91 2orcA15 PHE 41 HD2 0.02 0.11 -0.13 -0.04 7.28 7.23 2orcA15 PHE 41 HE2 0.02 -0.00 -0.09 -0.04 7.38 7.27 2orcA15 PHE 41 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.24 2orcA15 LEU 42 H 0.06 0.19 -0.16 -0.55 8.37 7.92 2orcA15 LEU 42 HA 0.01 0.09 0.89 -0.75 4.35 4.59 2orcA15 LEU 42 HB2 -0.25 0.04 0.11 -0.04 1.64 1.51 2orcA15 LEU 42 HB3 -0.15 0.14 0.02 -0.04 1.64 1.60 2orcA15 LEU 42 HG -0.08 0.16 -0.25 -0.04 1.64 1.43 2orcA15 LEU 42 HD13 -0.09 -0.04 -0.51 -0.04 0.93 0.25 2orcA15 LEU 42 HD23 -0.15 -0.00 -0.11 -0.04 0.89 0.59 2orcA15 THR 43 H 0.08 0.20 0.09 -0.55 8.28 8.09 2orcA15 THR 43 HA -0.02 -0.01 0.48 -0.75 4.39 4.08 2orcA15 THR 43 HB 0.05 -0.06 0.24 -0.04 4.32 4.51 2orcA15 THR 43 HG23 -0.14 0.09 0.09 -0.04 1.22 1.21 2orcA15 ILE 44 H -0.06 0.34 0.16 -0.55 8.25 8.14 2orcA15 ILE 44 HA -0.05 0.19 0.11 -0.75 4.18 3.69 2orcA15 ILE 44 HB -0.10 -0.05 0.08 -0.04 1.89 1.77 2orcA15 ILE 44 HG12 -0.18 0.03 -0.53 -0.04 1.49 0.77 2orcA15 ILE 44 HG13 -0.21 0.22 -0.43 -0.04 1.21 0.75 2orcA15 ILE 44 HG23 -0.03 0.01 0.08 -0.04 0.93 0.95 2orcA15 ILE 44 HD13 -0.98 -0.00 -0.03 -0.04 0.88 -0.17 2orcA15 ASN 45 H -0.01 0.23 0.11 -0.55 8.53 8.32 2orcA15 ASN 45 HA 0.00 0.10 0.36 -0.75 4.76 4.47 2orcA15 ASN 45 HB2 -0.01 0.17 0.09 -0.04 2.88 3.09 2orcA15 ASN 45 HB3 0.01 -0.04 0.17 -0.04 2.79 2.89 2orcA15 ASN 45 HD21 0.12 0.04 -0.02 -0.04 7.03 7.13 2orcA15 ASN 45 HD22 0.05 0.01 0.03 -0.04 7.74 7.79 2orcA15 ALA 46 H -0.01 0.18 0.16 -0.55 8.40 8.18 2orcA15 ALA 46 HA -0.02 0.10 0.42 -0.75 4.34 4.09 2orcA15 ALA 46 HB3 -0.01 0.02 0.13 -0.04 1.41 1.50 2orcA15 ASP 47 H -0.03 0.06 -0.92 -0.55 8.40 6.97 2orcA15 ASP 47 HA -0.05 0.19 0.70 -0.75 4.63 4.72 2orcA15 ASP 47 HB2 -0.02 -0.12 -0.17 -0.04 2.71 2.36 2orcA15 ASP 47 HB3 -0.04 -0.05 0.10 -0.04 2.70 2.67 2orcA15 GLY 48 H -0.05 0.07 -0.27 -0.55 8.43 7.63 2orcA15 GLY 48 HA2 -0.14 0.06 0.25 -0.51 4.01 3.67 2orcA15 GLY 48 HA3 -0.07 -0.07 -0.56 -0.51 4.01 2.81 2orcA15 SER 49 H -0.04 0.34 -0.10 -0.55 8.46 8.12 2orcA15 SER 49 HA -0.01 -0.00 0.36 -0.75 4.49 4.08 2orcA15 SER 49 HB2 -0.04 0.13 -0.68 -0.04 3.95 3.33 2orcA15 SER 49 HB3 0.04 0.02 0.18 -0.04 3.93 4.13 2orcA15 VAL 50 H 0.11 0.25 0.28 -0.55 8.24 8.33 2orcA15 VAL 50 HA -0.01 -0.00 0.45 -0.75 4.13 3.82 2orcA15 VAL 50 HB 0.03 -0.05 -0.05 -0.04 2.12 2.01 2orcA15 VAL 50 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.72 2orcA15 VAL 50 HG23 0.00 -0.04 -0.07 -0.04 0.95 0.80 2orcA15 TYR 51 H 0.12 0.52 0.07 -0.55 8.29 8.45 2orcA15 TYR 51 HA -0.05 0.16 0.86 -0.75 4.56 4.77 2orcA15 TYR 51 HB2 -0.05 0.30 0.31 -0.04 3.06 3.59 2orcA15 TYR 51 HB3 -0.04 -0.14 0.05 -0.04 2.98 2.81 2orcA15 TYR 51 HD2 -0.03 -0.04 -0.16 -0.04 7.15 6.88 2orcA15 TYR 51 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.76 2orcA15 ALA 52 H -0.20 0.19 0.08 -0.55 8.40 7.92 2orcA15 ALA 52 HA -0.09 0.17 1.06 -0.75 4.34 4.74 2orcA15 ALA 52 HB3 -0.29 -0.04 -0.03 -0.04 1.41 1.01 2orcA15 GLU 53 H 0.03 0.60 0.30 -0.55 8.60 8.99 2orcA15 GLU 53 HA 0.05 0.13 1.17 -0.75 4.29 4.89 2orcA15 GLU 53 HB2 0.10 -0.04 0.06 -0.04 2.09 2.17 2orcA15 GLU 53 HB3 0.07 0.04 -0.06 -0.04 1.99 2.00 2orcA15 GLU 53 HG2 -0.01 0.10 -0.39 -0.04 2.34 2.01 2orcA15 GLU 53 HG3 0.07 -0.10 -0.36 -0.04 2.34 1.91 2orcA15 GLU 54 H 0.17 0.42 0.38 -0.55 8.60 9.03 2orcA15 GLU 54 HA 0.17 -0.00 0.88 -0.75 4.29 4.58 2orcA15 GLU 54 HB2 0.15 0.18 0.16 -0.04 2.09 2.53 2orcA15 GLU 54 HB3 0.35 -0.03 0.13 -0.04 1.99 2.40 2orcA15 GLU 54 HG2 0.20 0.06 0.17 -0.04 2.34 2.72 2orcA15 GLU 54 HG3 0.11 -0.18 0.00 -0.04 2.34 2.24 2orcA15 VAL 55 H 0.18 0.57 0.37 -0.55 8.24 8.82 2orcA15 VAL 55 HA 0.09 0.07 0.82 -0.75 4.13 4.36 2orcA15 VAL 55 HB 0.25 -0.00 0.02 -0.04 2.12 2.34 2orcA15 VAL 55 HG13 0.05 -0.05 -0.07 -0.04 0.97 0.86 2orcA15 VAL 55 HG23 0.17 0.02 -0.35 -0.04 0.95 0.75 2orcA15 LYS 56 H 0.08 0.27 0.21 -0.55 8.42 8.43 2orcA15 LYS 56 HA 0.04 0.20 0.84 -0.75 4.32 4.64 2orcA15 LYS 56 HB2 0.06 -0.05 -0.08 -0.04 1.87 1.76 2orcA15 LYS 56 HB3 0.04 0.06 0.02 -0.04 1.79 1.87 2orcA15 LYS 56 HG2 0.03 0.29 -0.77 -0.04 1.46 0.97 2orcA15 LYS 56 HG3 0.03 -0.03 -0.37 -0.04 1.46 1.04 2orcA15 LYS 56 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 2orcA15 LYS 56 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 2orcA15 LYS 56 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2orcA15 LYS 56 HE3 0.00 -0.01 -0.12 -0.04 2.99 2.82 2orcA15 ASP 56 H 0.04 0.16 0.01 -0.55 8.40 8.06 2orcA15 ASP 56 HA 0.02 0.01 0.36 -0.75 4.63 4.26 2orcA15 ASP 56 HB2 0.02 -0.01 0.01 -0.04 2.71 2.69 2orcA15 ASP 56 HB3 0.02 0.16 -0.16 -0.04 2.70 2.68 2orcA15 GLY 56 H 0.02 0.06 -0.06 -0.55 8.43 7.91 2orcA15 GLY 56 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 2orcA15 GLY 56 HA3 0.01 0.16 0.57 -0.51 4.01 4.25 2orcA15 GLU 56 H 0.03 0.08 -1.01 -0.55 8.60 7.15 2orcA15 GLU 56 HA 0.02 0.21 0.85 -0.75 4.29 4.61 2orcA15 GLU 56 HB2 0.02 0.34 0.04 -0.04 2.09 2.45 2orcA15 GLU 56 HB3 0.02 -0.06 0.15 -0.04 1.99 2.07 2orcA15 GLU 56 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 2orcA15 GLU 56 HG3 0.01 0.02 -0.08 -0.04 2.34 2.25 2orcA15 VAL 56 H 0.03 0.28 -0.10 -0.55 8.24 7.90 2orcA15 VAL 56 HA 0.07 0.34 0.94 -0.75 4.13 4.72 2orcA15 VAL 56 HB 0.05 -0.18 0.03 -0.04 2.12 1.98 2orcA15 VAL 56 HG13 0.03 -0.02 -0.00 -0.04 0.97 0.93 2orcA15 VAL 56 HG23 0.05 0.07 -0.15 -0.04 0.95 0.88 2orcA15 LYS 56 H 0.08 0.27 0.21 -0.55 8.42 8.43 2orcA15 LYS 56 HA 0.04 0.20 0.84 -0.75 4.32 4.64 2orcA15 LYS 56 HB2 0.06 -0.05 -0.08 -0.04 1.87 1.76 2orcA15 LYS 56 HB3 0.04 0.06 0.02 -0.04 1.79 1.87 2orcA15 LYS 56 HG2 0.03 0.29 -0.77 -0.04 1.46 0.97 2orcA15 LYS 56 HG3 0.03 -0.03 -0.37 -0.04 1.46 1.04 2orcA15 LYS 56 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 2orcA15 LYS 56 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 2orcA15 LYS 56 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2orcA15 LYS 56 HE3 0.00 -0.01 -0.12 -0.04 2.99 2.82 2orcA15 PRO 57 HA 0.01 0.18 0.75 -0.51 4.44 4.87 2orcA15 PRO 57 HB2 -0.03 0.04 0.23 -0.04 2.28 2.48 2orcA15 PRO 57 HB3 -0.05 0.04 0.14 -0.04 2.02 2.09 2orcA15 PRO 57 HG2 0.00 0.08 0.12 -0.04 2.03 2.20 2orcA15 PRO 57 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 2orcA15 PRO 57 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 2orcA15 PRO 57 HD3 0.03 0.15 0.27 -0.04 3.65 4.06 2orcA15 PHE 58 H 0.08 0.43 0.41 -0.55 8.34 8.71 2orcA15 PHE 58 HA -0.03 -0.03 1.04 -0.75 4.62 4.84 2orcA15 PHE 58 HB2 -0.01 0.02 -0.04 -0.04 3.15 3.08 2orcA15 PHE 58 HB3 -0.00 0.01 -0.06 -0.04 3.06 2.96 2orcA15 PHE 58 HD2 -0.00 -0.05 -0.01 -0.04 7.28 7.17 2orcA15 PHE 58 HE2 -0.00 0.01 -0.09 -0.04 7.38 7.26 2orcA15 PHE 58 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.17 2orcA15 PRO 59 HA 0.36 0.05 0.38 -0.51 4.44 4.71 2orcA15 PRO 59 HB2 0.05 0.10 0.11 -0.04 2.28 2.49 2orcA15 PRO 59 HB3 0.32 -0.01 0.03 -0.04 2.02 2.32 2orcA15 PRO 59 HG2 -0.11 0.09 -0.15 -0.04 2.03 1.82 2orcA15 PRO 59 HG3 -0.15 -0.02 -0.06 -0.04 2.03 1.76 2orcA15 PRO 59 HD2 -0.28 0.13 0.02 -0.04 3.68 3.51 2orcA15 PRO 59 HD3 -0.71 0.11 0.29 -0.04 3.65 3.29 2orcA15 SER 60 H -0.04 0.12 -0.30 -0.55 8.46 7.70 2orcA15 SER 60 HA -0.11 0.08 0.39 -0.75 4.49 4.10 2orcA15 SER 60 HB2 -0.19 -0.07 0.02 -0.04 3.95 3.66 2orcA15 SER 60 HB3 -0.07 0.18 0.02 -0.04 3.93 4.02 2orcA15 ASN 61 H 0.03 -0.08 -0.46 -0.55 8.53 7.48 2orcA15 ASN 61 HA 0.02 -0.05 0.30 -0.75 4.76 4.28 2orcA15 ASN 61 HB2 -0.01 0.13 -0.52 -0.04 2.88 2.43 2orcA15 ASN 61 HB3 -0.01 0.05 0.15 -0.04 2.79 2.94 2orcA15 ASN 61 HD21 -0.00 0.09 -0.00 -0.04 7.03 7.08 2orcA15 ASN 61 HD22 0.01 -0.05 0.02 -0.04 7.74 7.68 2orcA15 LYS 62 H 0.01 0.05 0.06 -0.55 8.42 7.99 2orcA15 LYS 62 HA -0.00 0.21 0.69 -0.75 4.32 4.47 2orcA15 LYS 62 HB2 0.01 0.04 -0.26 -0.04 1.87 1.61 2orcA15 LYS 62 HB3 0.01 -0.07 0.12 -0.04 1.79 1.81 2orcA15 LYS 62 HG2 0.00 -0.07 0.10 -0.04 1.46 1.46 2orcA15 LYS 62 HG3 0.00 0.11 0.16 -0.04 1.46 1.70 2orcA15 LYS 62 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 2orcA15 LYS 62 HD3 0.01 -0.05 0.05 -0.04 1.68 1.64 2orcA15 LYS 62 HE2 -0.00 0.05 0.09 -0.04 2.99 3.09 2orcA15 LYS 62 HE3 -0.01 0.01 0.07 -0.04 2.99 3.03 2orcA15 LYS 63 H -0.00 0.14 0.02 -0.55 8.42 8.02 2orcA15 LYS 63 HA 0.00 0.06 0.39 -0.75 4.32 4.02 2orcA15 LYS 63 HB2 -0.00 0.11 0.11 -0.04 1.87 2.05 2orcA15 LYS 63 HB3 0.00 -0.28 0.18 -0.04 1.79 1.65 2orcA15 LYS 63 HG2 0.00 0.00 0.07 -0.04 1.46 1.50 2orcA15 LYS 63 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 2orcA15 LYS 63 HD2 0.00 0.08 0.04 -0.04 1.69 1.77 2orcA15 LYS 63 HD3 0.00 -0.04 0.05 -0.04 1.68 1.65 2orcA15 LYS 63 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 2orcA15 LYS 63 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 2orcA15 THR 64 H 0.00 -0.13 0.17 -0.55 8.28 7.78 2orcA15 THR 64 HA 0.00 0.20 0.62 -0.75 4.39 4.46 2orcA15 THR 64 HB 0.00 -0.08 -0.01 -0.04 4.32 4.20 2orcA15 THR 64 HG23 0.00 0.00 0.02 -0.04 1.22 1.20 2orcA15 THR 65 H 0.00 -0.01 0.12 -0.55 8.28 7.84 2orcA15 THR 65 HA 0.00 0.27 0.85 -0.75 4.39 4.75 2orcA15 THR 65 HB 0.00 0.03 -0.12 -0.04 4.32 4.20 2orcA15 THR 65 HG23 0.00 -0.00 0.02 -0.04 1.22 1.19 2orcA15 ALA 66 H 0.00 0.13 -0.17 -0.55 8.40 7.82 2orcA15 ALA 66 HA 0.00 0.21 0.54 -0.75 4.34 4.34 2orcA15 ALA 66 HB3 0.00 0.02 0.06 -0.04 1.41 1.45