============================================================================= 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 -9.486 9.063 -9.199 -99.200 -91.000 PHE 14 1.000 -7.908 6.046 -12.524 -99.200 -91.000 TYR 26 0.840 -18.209 23.741 -16.869 -99.200 -91.000 HIS 35 0.900 -1.726 25.295 -11.247 -99.200 -91.000 PHE 41 1.000 -8.842 15.115 1.246 -99.200 -91.000 TYR 51 0.840 -19.829 8.111 -1.380 -99.200 -91.000 PHE 63 1.000 -14.686 20.440 -6.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2orcA19 MET 1 HA -0.00 -0.06 0.20 -0.75 4.52 3.90 2orcA19 MET 1 HB2 -0.01 0.00 0.06 -0.04 2.15 2.16 2orcA19 MET 1 HB3 -0.02 -0.01 -0.09 -0.04 2.03 1.87 2orcA19 MET 1 HG2 -0.01 -0.04 0.06 -0.04 2.63 2.61 2orcA19 MET 1 HG3 -0.00 0.02 0.04 -0.04 2.56 2.57 2orcA19 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.06 2orcA19 GLU 2 H -0.02 0.27 0.11 -0.55 8.60 8.41 2orcA19 GLU 2 HA -0.04 0.12 0.89 -0.75 4.29 4.51 2orcA19 GLU 2 HB2 -0.04 -0.01 -0.10 -0.04 2.09 1.90 2orcA19 GLU 2 HB3 -0.03 -0.00 0.07 -0.04 1.99 1.98 2orcA19 GLU 2 HG2 -0.06 -0.00 -0.07 -0.04 2.34 2.17 2orcA19 GLU 2 HG3 -0.06 -0.07 -0.15 -0.04 2.34 2.02 2orcA19 GLN 3 H -0.05 0.44 0.06 -0.55 8.47 8.37 2orcA19 GLN 3 HA -0.04 0.17 0.88 -0.75 4.36 4.62 2orcA19 GLN 3 HB2 -0.07 0.34 0.24 -0.04 2.15 2.62 2orcA19 GLN 3 HB3 -0.09 -0.08 0.15 -0.04 2.02 1.96 2orcA19 GLN 3 HG2 -0.01 0.15 -0.44 -0.04 2.40 2.05 2orcA19 GLN 3 HG3 -0.00 0.01 -0.27 -0.04 2.39 2.09 2orcA19 GLN 3 HE21 0.03 0.04 -0.08 -0.04 6.97 6.91 2orcA19 GLN 3 HE22 0.06 -0.03 -0.05 -0.04 7.69 7.64 2orcA19 ARG 4 H -0.04 0.20 -0.12 -0.55 8.46 7.94 2orcA19 ARG 4 HA -0.05 0.14 0.62 -0.75 4.34 4.29 2orcA19 ARG 4 HB2 -0.03 -0.04 0.06 -0.04 1.90 1.84 2orcA19 ARG 4 HB3 0.00 -0.00 0.18 -0.04 1.80 1.94 2orcA19 ARG 4 HG2 0.05 -0.01 -0.08 -0.04 1.67 1.58 2orcA19 ARG 4 HG3 0.04 0.10 -0.25 -0.04 1.67 1.51 2orcA19 ARG 4 HD2 -0.01 0.03 -0.09 -0.04 3.22 3.11 2orcA19 ARG 4 HD3 -0.05 -0.05 -0.06 -0.04 3.22 3.02 2orcA19 ILE 5 H -0.22 0.49 0.35 -0.55 8.25 8.32 2orcA19 ILE 5 HA -0.04 0.06 0.62 -0.75 4.18 4.08 2orcA19 ILE 5 HB -0.74 0.07 0.09 -0.04 1.89 1.27 2orcA19 ILE 5 HG12 -0.14 -0.07 -0.24 -0.04 1.49 1.01 2orcA19 ILE 5 HG13 -0.41 0.31 0.09 -0.04 1.21 1.16 2orcA19 ILE 5 HG23 0.12 -0.05 0.02 -0.04 0.93 0.97 2orcA19 ILE 5 HD13 -0.35 -0.00 -0.01 -0.04 0.88 0.47 2orcA19 THR 6 H 0.03 0.04 0.12 -0.55 8.28 7.92 2orcA19 THR 6 HA -0.12 0.27 0.51 -0.75 4.39 4.29 2orcA19 THR 6 HB -0.00 -0.38 0.07 -0.04 4.32 3.97 2orcA19 THR 6 HG23 -0.21 0.07 0.23 -0.04 1.22 1.27 2orcA19 LEU 7 H -0.16 0.19 0.20 -0.55 8.37 8.05 2orcA19 LEU 7 HA 0.06 0.22 0.61 -0.75 4.35 4.48 2orcA19 LEU 7 HB2 -0.11 0.03 -0.04 -0.04 1.64 1.48 2orcA19 LEU 7 HB3 -0.18 0.00 0.21 -0.04 1.64 1.63 2orcA19 LEU 7 HG -0.06 -0.04 -0.37 -0.04 1.64 1.13 2orcA19 LEU 7 HD13 0.07 -0.00 -0.05 -0.04 0.93 0.91 2orcA19 LEU 7 HD23 -0.25 -0.01 -0.03 -0.04 0.89 0.57 2orcA19 LYS 8 H -0.06 0.03 0.13 -0.55 8.42 7.96 2orcA19 LYS 8 HA -0.01 0.18 0.58 -0.75 4.32 4.32 2orcA19 LYS 8 HB2 -0.04 0.08 0.12 -0.04 1.87 2.00 2orcA19 LYS 8 HB3 -0.02 -0.08 0.18 -0.04 1.79 1.83 2orcA19 LYS 8 HG2 0.01 -0.00 -0.04 -0.04 1.46 1.39 2orcA19 LYS 8 HG3 0.01 0.08 -0.03 -0.04 1.46 1.48 2orcA19 LYS 8 HD2 0.01 -0.02 -0.50 -0.04 1.69 1.14 2orcA19 LYS 8 HD3 0.02 -0.01 -0.26 -0.04 1.68 1.39 2orcA19 LYS 8 HE2 0.02 0.02 -0.09 -0.04 2.99 2.90 2orcA19 LYS 8 HE3 0.02 0.04 -0.06 -0.04 2.99 2.95 2orcA19 ASP 9 H -0.00 0.09 0.07 -0.55 8.40 8.01 2orcA19 ASP 9 HA 0.05 0.13 0.31 -0.75 4.63 4.36 2orcA19 ASP 9 HB2 0.01 -0.05 0.20 -0.04 2.71 2.83 2orcA19 ASP 9 HB3 0.06 -0.02 0.03 -0.04 2.70 2.73 2orcA19 TYR 10 H 0.14 -0.04 -0.64 -0.55 8.29 7.20 2orcA19 TYR 10 HA 0.02 0.05 0.32 -0.75 4.56 4.20 2orcA19 TYR 10 HB2 -0.05 -0.04 -0.09 -0.04 3.06 2.84 2orcA19 TYR 10 HB3 -0.06 0.03 -0.14 -0.04 2.98 2.78 2orcA19 TYR 10 HD2 -0.10 0.00 0.01 -0.04 7.15 7.02 2orcA19 TYR 10 HE2 -0.90 0.02 -0.07 -0.04 6.85 5.86 2orcA19 ALA 11 H -0.00 0.26 -0.43 -0.55 8.40 7.68 2orcA19 ALA 11 HA -0.26 -0.09 0.29 -0.75 4.34 3.52 2orcA19 ALA 11 HB3 -0.05 0.04 0.05 -0.04 1.41 1.40 2orcA19 MET 12 H 0.05 0.35 -1.03 -0.55 8.47 7.29 2orcA19 MET 12 HA 0.03 -0.03 0.34 -0.75 4.52 4.11 2orcA19 MET 12 HB2 0.04 -0.06 0.02 -0.04 2.15 2.11 2orcA19 MET 12 HB3 0.08 0.17 0.16 -0.04 2.03 2.39 2orcA19 MET 12 HG2 0.04 -0.01 -0.08 -0.04 2.63 2.54 2orcA19 MET 12 HG3 0.03 -0.01 0.01 -0.04 2.56 2.55 2orcA19 MET 12 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.07 2orcA19 ARG 13 H 0.19 0.40 0.04 -0.55 8.46 8.54 2orcA19 ARG 13 HA 0.07 0.02 0.43 -0.75 4.34 4.11 2orcA19 ARG 13 HB2 0.34 0.02 0.18 -0.04 1.90 2.40 2orcA19 ARG 13 HB3 0.54 -0.01 -0.03 -0.04 1.80 2.25 2orcA19 ARG 13 HG2 0.18 -0.04 0.02 -0.04 1.67 1.79 2orcA19 ARG 13 HG3 0.05 0.01 0.08 -0.04 1.67 1.77 2orcA19 ARG 13 HD2 0.08 0.01 -0.09 -0.04 3.22 3.18 2orcA19 ARG 13 HD3 0.10 -0.04 -0.01 -0.04 3.22 3.23 2orcA19 PHE 14 H 0.29 0.20 -0.58 -0.55 8.34 7.69 2orcA19 PHE 14 HA -0.03 0.17 0.82 -0.75 4.62 4.82 2orcA19 PHE 14 HB2 -0.31 -0.02 0.09 -0.04 3.15 2.87 2orcA19 PHE 14 HB3 -0.14 -0.06 0.07 -0.04 3.06 2.88 2orcA19 PHE 14 HD2 0.01 -0.04 -0.16 -0.04 7.28 7.04 2orcA19 PHE 14 HE2 0.16 -0.01 -0.07 -0.04 7.38 7.43 2orcA19 PHE 14 HZ 0.16 0.00 -0.06 -0.04 7.32 7.38 2orcA19 GLY 15 H 0.06 0.09 0.19 -0.55 8.43 8.23 2orcA19 GLY 15 HA2 0.01 0.20 0.51 -0.51 4.01 4.22 2orcA19 GLY 15 HA3 0.02 -0.00 0.37 -0.51 4.01 3.88 2orcA19 GLN 16 H -0.01 0.26 0.18 -0.55 8.47 8.36 2orcA19 GLN 16 HA -0.03 0.11 0.46 -0.75 4.36 4.15 2orcA19 GLN 16 HB2 -0.01 0.08 0.17 -0.04 2.15 2.35 2orcA19 GLN 16 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 2orcA19 GLN 16 HG2 -0.01 -0.02 0.08 -0.04 2.40 2.41 2orcA19 GLN 16 HG3 -0.01 0.05 0.01 -0.04 2.39 2.41 2orcA19 GLN 16 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.89 2orcA19 GLN 16 HE22 -0.01 0.03 0.01 -0.04 7.69 7.67 2orcA19 THR 17 H -0.00 0.14 -0.15 -0.55 8.28 7.72 2orcA19 THR 17 HA 0.00 0.09 0.48 -0.75 4.39 4.21 2orcA19 THR 17 HB 0.00 -0.00 0.08 -0.04 4.32 4.36 2orcA19 THR 17 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.07 2orcA19 LYS 18 H -0.02 0.18 -0.61 -0.55 8.42 7.41 2orcA19 LYS 18 HA 0.00 0.16 0.58 -0.75 4.32 4.30 2orcA19 LYS 18 HB2 -0.01 0.08 0.22 -0.04 1.87 2.12 2orcA19 LYS 18 HB3 0.03 0.07 -0.01 -0.04 1.79 1.84 2orcA19 LYS 18 HG2 0.02 -0.15 -0.14 -0.04 1.46 1.15 2orcA19 LYS 18 HG3 0.08 0.08 -0.14 -0.04 1.46 1.44 2orcA19 LYS 18 HD2 0.04 0.01 0.00 -0.04 1.69 1.71 2orcA19 LYS 18 HD3 0.04 0.00 -0.09 -0.04 1.68 1.59 2orcA19 LYS 18 HE2 0.07 0.02 -0.04 -0.04 2.99 3.00 2orcA19 LYS 18 HE3 0.14 0.02 -0.06 -0.04 2.99 3.05 2orcA19 THR 19 H -0.10 0.47 0.10 -0.55 8.28 8.20 2orcA19 THR 19 HA -0.15 0.10 0.40 -0.75 4.39 3.99 2orcA19 THR 19 HB -0.10 0.03 0.18 -0.04 4.32 4.39 2orcA19 THR 19 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.18 2orcA19 ALA 20 H -0.03 0.21 -0.47 -0.55 8.40 7.56 2orcA19 ALA 20 HA -0.02 0.07 0.40 -0.75 4.34 4.04 2orcA19 ALA 20 HB3 -0.00 0.07 -0.02 -0.04 1.41 1.41 2orcA19 LYS 21 H -0.01 0.26 -0.34 -0.55 8.42 7.77 2orcA19 LYS 21 HA -0.01 0.03 0.43 -0.75 4.32 4.02 2orcA19 LYS 21 HB2 -0.00 0.21 0.28 -0.04 1.87 2.32 2orcA19 LYS 21 HB3 0.00 0.02 -0.00 -0.04 1.79 1.76 2orcA19 LYS 21 HG2 0.01 -0.05 0.08 -0.04 1.46 1.46 2orcA19 LYS 21 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 2orcA19 LYS 21 HD2 0.00 0.03 0.15 -0.04 1.69 1.84 2orcA19 LYS 21 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 2orcA19 LYS 21 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2orcA19 LYS 21 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 2orcA19 ASP 22 H -0.02 0.25 -0.46 -0.55 8.40 7.62 2orcA19 ASP 22 HA -0.00 0.07 0.45 -0.75 4.63 4.40 2orcA19 ASP 22 HB2 0.01 -0.00 0.06 -0.04 2.71 2.73 2orcA19 ASP 22 HB3 -0.00 0.05 0.10 -0.04 2.70 2.82 2orcA19 LEU 23 H -0.03 0.23 -0.25 -0.55 8.37 7.77 2orcA19 LEU 23 HA -0.07 0.12 0.54 -0.75 4.35 4.19 2orcA19 LEU 23 HB2 -0.07 -0.04 0.05 -0.04 1.64 1.55 2orcA19 LEU 23 HB3 -0.17 -0.00 0.04 -0.04 1.64 1.48 2orcA19 LEU 23 HG 0.02 -0.04 -0.02 -0.04 1.64 1.56 2orcA19 LEU 23 HD13 0.13 -0.03 -0.05 -0.04 0.93 0.94 2orcA19 LEU 23 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 2orcA19 GLY 24 H -0.06 0.16 -0.51 -0.55 8.43 7.48 2orcA19 GLY 24 HA2 -0.05 -0.01 0.30 -0.51 4.01 3.75 2orcA19 GLY 24 HA3 -0.08 0.04 0.44 -0.51 4.01 3.90 2orcA19 VAL 25 H -0.11 0.41 0.04 -0.55 8.24 8.03 2orcA19 VAL 25 HA -0.59 0.21 0.83 -0.75 4.13 3.82 2orcA19 VAL 25 HB -0.16 -0.05 -0.14 -0.04 2.12 1.73 2orcA19 VAL 25 HG13 -0.39 -0.04 0.02 -0.04 0.97 0.53 2orcA19 VAL 25 HG23 -0.21 0.08 -0.37 -0.04 0.95 0.41 2orcA19 TYR 26 H -0.72 0.12 0.12 -0.55 8.29 7.26 2orcA19 TYR 26 HA -0.01 0.21 0.68 -0.75 4.56 4.69 2orcA19 TYR 26 HB2 0.00 -0.23 0.07 -0.04 3.06 2.86 2orcA19 TYR 26 HB3 -0.00 0.05 0.10 -0.04 2.98 3.08 2orcA19 TYR 26 HD2 -0.01 0.01 -0.12 -0.04 7.15 6.99 2orcA19 TYR 26 HE2 -0.02 0.06 -0.03 -0.04 6.85 6.82 2orcA19 GLN 27 H 0.11 0.23 0.13 -0.55 8.47 8.39 2orcA19 GLN 27 HA 0.03 0.10 0.29 -0.75 4.36 4.03 2orcA19 GLN 27 HB2 0.04 0.02 0.18 -0.04 2.15 2.35 2orcA19 GLN 27 HB3 0.03 0.04 -0.01 -0.04 2.02 2.04 2orcA19 GLN 27 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.35 2orcA19 GLN 27 HG3 0.02 0.03 -0.01 -0.04 2.39 2.39 2orcA19 GLN 27 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 2orcA19 GLN 27 HE22 0.00 0.05 0.00 -0.04 7.69 7.70 2orcA19 SER 28 H 0.09 0.09 -0.26 -0.55 8.46 7.83 2orcA19 SER 28 HA 0.04 0.07 0.35 -0.75 4.49 4.19 2orcA19 SER 28 HB2 0.10 -0.06 0.08 -0.04 3.95 4.03 2orcA19 SER 28 HB3 0.08 0.08 -0.05 -0.04 3.93 4.00 2orcA19 ALA 29 H 0.14 0.06 -0.17 -0.55 8.40 7.88 2orcA19 ALA 29 HA 0.08 0.03 0.30 -0.75 4.34 3.99 2orcA19 ALA 29 HB3 -0.03 0.07 0.09 -0.04 1.41 1.50 2orcA19 ILE 30 H 0.05 0.39 -0.77 -0.55 8.25 7.37 2orcA19 ILE 30 HA 0.09 0.03 0.37 -0.75 4.18 3.91 2orcA19 ILE 30 HB 0.02 0.12 0.21 -0.04 1.89 2.21 2orcA19 ILE 30 HG12 0.03 0.10 0.06 -0.04 1.49 1.64 2orcA19 ILE 30 HG13 0.02 -0.04 -0.06 -0.04 1.21 1.09 2orcA19 ILE 30 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.83 2orcA19 ILE 30 HD13 0.03 -0.04 -0.22 -0.04 0.88 0.62 2orcA19 ASN 31 H 0.03 0.47 0.13 -0.55 8.53 8.62 2orcA19 ASN 31 HA 0.01 -0.04 0.38 -0.75 4.76 4.36 2orcA19 ASN 31 HB2 0.00 0.06 0.22 -0.04 2.88 3.12 2orcA19 ASN 31 HB3 0.01 0.02 -0.01 -0.04 2.79 2.77 2orcA19 ASN 31 HD21 -0.11 0.02 0.02 -0.04 7.03 6.93 2orcA19 ASN 31 HD22 -0.35 0.02 0.03 -0.04 7.74 7.40 2orcA19 LYS 32 H 0.06 0.33 -0.96 -0.55 8.42 7.29 2orcA19 LYS 32 HA 0.06 0.14 0.76 -0.75 4.32 4.52 2orcA19 LYS 32 HB2 0.07 0.06 0.03 -0.04 1.87 1.99 2orcA19 LYS 32 HB3 0.06 0.02 -0.04 -0.04 1.79 1.79 2orcA19 LYS 32 HG2 0.05 0.01 -0.03 -0.04 1.46 1.45 2orcA19 LYS 32 HG3 0.05 0.02 -0.04 -0.04 1.46 1.45 2orcA19 LYS 32 HD2 0.05 -0.02 -0.17 -0.04 1.69 1.51 2orcA19 LYS 32 HD3 0.06 -0.02 -0.15 -0.04 1.68 1.52 2orcA19 LYS 32 HE2 0.04 -0.03 -0.08 -0.04 2.99 2.89 2orcA19 LYS 32 HE3 0.04 0.02 -0.06 -0.04 2.99 2.95 2orcA19 ALA 33 H 0.06 0.51 0.15 -0.55 8.40 8.57 2orcA19 ALA 33 HA -0.13 0.05 0.49 -0.75 4.34 4.00 2orcA19 ALA 33 HB3 -0.05 0.01 0.14 -0.04 1.41 1.47 2orcA19 ILE 34 H 0.02 0.06 -0.80 -0.55 8.25 6.98 2orcA19 ILE 34 HA -0.05 0.14 0.88 -0.75 4.18 4.39 2orcA19 ILE 34 HB 0.03 0.00 -0.04 -0.04 1.89 1.85 2orcA19 ILE 34 HG12 -0.05 0.04 -0.33 -0.04 1.49 1.10 2orcA19 ILE 34 HG13 -0.00 0.12 -0.40 -0.04 1.21 0.89 2orcA19 ILE 34 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 2orcA19 ILE 34 HD13 0.00 -0.02 -0.18 -0.04 0.88 0.64 2orcA19 HIS 35 H 0.12 0.23 -0.02 -0.55 8.41 8.19 2orcA19 HIS 35 HA -0.02 0.07 0.54 -0.75 4.63 4.47 2orcA19 HIS 35 HB2 -0.00 -0.15 0.30 -0.04 3.26 3.37 2orcA19 HIS 35 HB3 -0.00 0.10 0.15 -0.04 3.20 3.41 2orcA19 HIS 35 HD2 0.00 0.00 0.03 -0.04 6.97 6.96 2orcA19 HIS 35 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.71 2orcA19 ALA 36 H 0.03 0.03 -0.33 -0.55 8.40 7.57 2orcA19 ALA 36 HA -0.02 0.11 0.65 -0.75 4.34 4.32 2orcA19 ALA 36 HB3 0.00 -0.03 0.11 -0.04 1.41 1.45 2orcA19 GLY 37 H -0.05 -0.04 -0.37 -0.55 8.43 7.44 2orcA19 GLY 37 HA2 -0.06 0.03 0.20 -0.51 4.01 3.67 2orcA19 GLY 37 HA3 -0.05 0.21 0.84 -0.51 4.01 4.50 2orcA19 ARG 38 H -0.09 0.05 -0.04 -0.55 8.46 7.83 2orcA19 ARG 38 HA -0.11 0.11 0.64 -0.75 4.34 4.22 2orcA19 ARG 38 HB2 -0.16 -0.13 -0.02 -0.04 1.90 1.55 2orcA19 ARG 38 HB3 -0.27 0.06 0.21 -0.04 1.80 1.77 2orcA19 ARG 38 HG2 -0.46 -0.04 0.07 -0.04 1.67 1.20 2orcA19 ARG 38 HG3 -0.41 -0.07 -0.03 -0.04 1.67 1.12 2orcA19 ARG 38 HD2 -0.12 -0.02 0.02 -0.04 3.22 3.06 2orcA19 ARG 38 HD3 -0.10 0.04 -0.14 -0.04 3.22 2.97 2orcA19 LYS 39 H -0.08 0.19 0.10 -0.55 8.42 8.07 2orcA19 LYS 39 HA -0.20 0.14 0.78 -0.75 4.32 4.29 2orcA19 LYS 39 HB2 0.03 -0.00 0.21 -0.04 1.87 2.07 2orcA19 LYS 39 HB3 0.22 0.07 0.33 -0.04 1.79 2.37 2orcA19 LYS 39 HG2 0.07 0.01 0.06 -0.04 1.46 1.56 2orcA19 LYS 39 HG3 0.10 -0.01 0.07 -0.04 1.46 1.59 2orcA19 LYS 39 HD2 -0.07 0.01 -0.70 -0.04 1.69 0.89 2orcA19 LYS 39 HD3 -0.02 0.10 -0.16 -0.04 1.68 1.56 2orcA19 LYS 39 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 2orcA19 LYS 39 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 2orcA19 ILE 40 H -0.36 0.26 -0.21 -0.55 8.25 7.38 2orcA19 ILE 40 HA -0.04 0.10 0.65 -0.75 4.18 4.14 2orcA19 ILE 40 HB -0.26 -0.06 -0.05 -0.04 1.89 1.48 2orcA19 ILE 40 HG12 -0.33 -0.06 -0.24 -0.04 1.49 0.81 2orcA19 ILE 40 HG13 -0.38 0.10 -0.10 -0.04 1.21 0.78 2orcA19 ILE 40 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 2orcA19 ILE 40 HD13 -1.26 0.02 -0.03 -0.04 0.88 -0.44 2orcA19 PHE 41 H 0.16 0.32 0.03 -0.55 8.34 8.29 2orcA19 PHE 41 HA -0.00 0.05 0.77 -0.75 4.62 4.69 2orcA19 PHE 41 HB2 0.01 0.17 0.16 -0.04 3.15 3.45 2orcA19 PHE 41 HB3 -0.01 -0.01 -0.05 -0.04 3.06 2.94 2orcA19 PHE 41 HD2 -0.01 0.03 -0.06 -0.04 7.28 7.20 2orcA19 PHE 41 HE2 -0.02 0.07 0.03 -0.04 7.38 7.42 2orcA19 PHE 41 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.22 2orcA19 LEU 42 H 0.04 0.48 0.10 -0.55 8.37 8.44 2orcA19 LEU 42 HA 0.10 0.37 0.65 -0.75 4.35 4.72 2orcA19 LEU 42 HB2 -0.04 0.11 0.09 -0.04 1.64 1.76 2orcA19 LEU 42 HB3 0.02 -0.03 -0.16 -0.04 1.64 1.43 2orcA19 LEU 42 HG 0.11 -0.01 -0.32 -0.04 1.64 1.38 2orcA19 LEU 42 HD13 0.05 0.02 -0.38 -0.04 0.93 0.57 2orcA19 LEU 42 HD23 0.16 0.01 -0.11 -0.04 0.89 0.91 2orcA19 THR 43 H 0.13 0.43 0.16 -0.55 8.28 8.44 2orcA19 THR 43 HA -0.04 0.06 0.62 -0.75 4.39 4.28 2orcA19 THR 43 HB -0.09 -0.02 -0.01 -0.04 4.32 4.17 2orcA19 THR 43 HG23 0.05 0.05 0.01 -0.04 1.22 1.28 2orcA19 ILE 44 H -0.11 0.57 0.16 -0.55 8.25 8.32 2orcA19 ILE 44 HA 0.02 0.29 0.77 -0.75 4.18 4.50 2orcA19 ILE 44 HB -0.18 0.02 0.25 -0.04 1.89 1.94 2orcA19 ILE 44 HG12 -0.07 0.10 -0.04 -0.04 1.49 1.44 2orcA19 ILE 44 HG13 -0.11 -0.22 -0.42 -0.04 1.21 0.42 2orcA19 ILE 44 HG23 -0.03 0.08 -0.09 -0.04 0.93 0.85 2orcA19 ILE 44 HD13 -0.75 0.00 0.04 -0.04 0.88 0.13 2orcA19 ASN 45 H 0.02 0.15 0.09 -0.55 8.53 8.24 2orcA19 ASN 45 HA -0.03 0.26 0.71 -0.75 4.76 4.95 2orcA19 ASN 45 HB2 -0.01 -0.00 0.20 -0.04 2.88 3.02 2orcA19 ASN 45 HB3 -0.04 0.08 0.06 -0.04 2.79 2.85 2orcA19 ASN 45 HD21 0.03 0.08 0.01 -0.04 7.03 7.12 2orcA19 ASN 45 HD22 0.09 0.02 0.00 -0.04 7.74 7.81 2orcA19 ALA 46 H -0.00 0.30 0.19 -0.55 8.40 8.34 2orcA19 ALA 46 HA 0.02 0.13 0.39 -0.75 4.34 4.13 2orcA19 ALA 46 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2orcA19 ASP 47 H 0.02 -0.08 -0.77 -0.55 8.40 7.01 2orcA19 ASP 47 HA 0.03 0.19 0.58 -0.75 4.63 4.68 2orcA19 ASP 47 HB2 0.03 -0.03 0.04 -0.04 2.71 2.70 2orcA19 ASP 47 HB3 0.04 -0.11 -0.00 -0.04 2.70 2.59 2orcA19 GLY 48 H 0.03 0.46 -0.33 -0.55 8.43 8.05 2orcA19 GLY 48 HA2 0.05 0.05 0.27 -0.51 4.01 3.86 2orcA19 GLY 48 HA3 0.04 0.11 0.49 -0.51 4.01 4.14 2orcA19 SER 49 H 0.05 -0.15 -0.63 -0.55 8.46 7.19 2orcA19 SER 49 HA 0.05 0.10 0.30 -0.75 4.49 4.18 2orcA19 SER 49 HB2 0.09 -0.01 0.03 -0.04 3.95 4.02 2orcA19 SER 49 HB3 0.17 -0.09 -0.01 -0.04 3.93 3.96 2orcA19 VAL 50 H 0.03 0.16 0.08 -0.55 8.24 7.96 2orcA19 VAL 50 HA 0.08 0.14 0.67 -0.75 4.13 4.27 2orcA19 VAL 50 HB 0.02 0.03 0.12 -0.04 2.12 2.24 2orcA19 VAL 50 HG13 0.07 -0.01 -0.21 -0.04 0.97 0.78 2orcA19 VAL 50 HG23 0.05 0.09 -0.28 -0.04 0.95 0.77 2orcA19 TYR 51 H 0.28 0.40 -0.10 -0.55 8.29 8.32 2orcA19 TYR 51 HA 0.01 0.14 0.61 -0.75 4.56 4.58 2orcA19 TYR 51 HB2 0.00 0.03 0.31 -0.04 3.06 3.35 2orcA19 TYR 51 HB3 0.02 0.03 0.16 -0.04 2.98 3.15 2orcA19 TYR 51 HD2 0.00 0.01 -0.08 -0.04 7.15 7.04 2orcA19 TYR 51 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.73 2orcA19 ALA 52 H 0.02 0.36 0.03 -0.55 8.40 8.26 2orcA19 ALA 52 HA 0.13 -0.02 0.39 -0.75 4.34 4.08 2orcA19 ALA 52 HB3 0.11 0.03 0.05 -0.04 1.41 1.55 2orcA19 GLU 53 H 0.16 0.51 0.31 -0.55 8.60 9.03 2orcA19 GLU 53 HA 0.13 0.37 1.01 -0.75 4.29 5.05 2orcA19 GLU 53 HB2 0.15 0.09 -0.07 -0.04 2.09 2.22 2orcA19 GLU 53 HB3 0.11 -0.01 -0.00 -0.04 1.99 2.05 2orcA19 GLU 53 HG2 0.09 0.07 -0.11 -0.04 2.34 2.35 2orcA19 GLU 53 HG3 0.12 -0.05 -0.27 -0.04 2.34 2.10 2orcA19 GLU 54 H 0.13 0.38 0.40 -0.55 8.60 8.96 2orcA19 GLU 54 HA 0.21 0.13 0.75 -0.75 4.29 4.62 2orcA19 GLU 54 HB2 0.08 -0.06 0.18 -0.04 2.09 2.26 2orcA19 GLU 54 HB3 0.07 0.07 -0.06 -0.04 1.99 2.03 2orcA19 GLU 54 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.21 2orcA19 GLU 54 HG3 -0.04 0.04 -0.33 -0.04 2.34 1.97 2orcA19 VAL 55 H 0.25 0.42 0.32 -0.55 8.24 8.69 2orcA19 VAL 55 HA 0.03 0.15 0.73 -0.75 4.13 4.29 2orcA19 VAL 55 HB -0.23 -0.04 0.03 -0.04 2.12 1.85 2orcA19 VAL 55 HG13 -0.08 -0.04 -0.03 -0.04 0.97 0.79 2orcA19 VAL 55 HG23 0.02 0.05 -0.38 -0.04 0.95 0.60 2orcA19 LYS 56 H 0.08 0.25 0.32 -0.55 8.42 8.51 2orcA19 LYS 56 HA 0.05 0.15 0.53 -0.75 4.32 4.30 2orcA19 LYS 56 HB2 0.07 -0.02 0.06 -0.04 1.87 1.93 2orcA19 LYS 56 HB3 0.05 0.22 0.02 -0.04 1.79 2.03 2orcA19 LYS 56 HG2 0.06 -0.04 -0.45 -0.04 1.46 0.99 2orcA19 LYS 56 HG3 0.11 -0.17 -0.01 -0.04 1.46 1.35 2orcA19 LYS 56 HD2 0.11 -0.05 -0.07 -0.04 1.69 1.64 2orcA19 LYS 56 HD3 0.06 0.08 -0.11 -0.04 1.68 1.67 2orcA19 LYS 56 HE2 0.05 -0.04 -0.10 -0.04 2.99 2.86 2orcA19 LYS 56 HE3 0.10 -0.01 -0.06 -0.04 2.99 2.98 2orcA19 ASP 56 H -0.02 0.19 0.06 -0.55 8.40 8.08 2orcA19 ASP 56 HA -0.02 0.04 0.34 -0.75 4.63 4.24 2orcA19 ASP 56 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.63 2orcA19 ASP 56 HB3 -0.00 0.21 -0.18 -0.04 2.70 2.69 2orcA19 GLY 56 H -0.01 0.02 -0.26 -0.55 8.43 7.63 2orcA19 GLY 56 HA2 -0.00 0.00 0.28 -0.51 4.01 3.78 2orcA19 GLY 56 HA3 0.00 0.26 0.84 -0.51 4.01 4.60 2orcA19 GLU 56 H 0.01 0.46 -0.50 -0.55 8.60 8.01 2orcA19 GLU 56 HA 0.02 0.11 0.51 -0.75 4.29 4.17 2orcA19 GLU 56 HB2 0.02 0.25 0.18 -0.04 2.09 2.50 2orcA19 GLU 56 HB3 0.02 -0.04 0.02 -0.04 1.99 1.95 2orcA19 GLU 56 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.30 2orcA19 GLU 56 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 2orcA19 VAL 56 H 0.03 0.34 0.25 -0.55 8.24 8.31 2orcA19 VAL 56 HA 0.06 0.22 0.47 -0.75 4.13 4.12 2orcA19 VAL 56 HB 0.02 -0.04 -0.01 -0.04 2.12 2.06 2orcA19 VAL 56 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 2orcA19 VAL 56 HG23 0.04 -0.05 -0.06 -0.04 0.95 0.84 2orcA19 LYS 56 H 0.08 0.25 0.32 -0.55 8.42 8.51 2orcA19 LYS 56 HA 0.05 0.15 0.53 -0.75 4.32 4.30 2orcA19 LYS 56 HB2 0.07 -0.02 0.06 -0.04 1.87 1.93 2orcA19 LYS 56 HB3 0.05 0.22 0.02 -0.04 1.79 2.03 2orcA19 LYS 56 HG2 0.06 -0.04 -0.45 -0.04 1.46 0.99 2orcA19 LYS 56 HG3 0.11 -0.17 -0.01 -0.04 1.46 1.35 2orcA19 LYS 56 HD2 0.11 -0.05 -0.07 -0.04 1.69 1.64 2orcA19 LYS 56 HD3 0.06 0.08 -0.11 -0.04 1.68 1.67 2orcA19 LYS 56 HE2 0.05 -0.04 -0.10 -0.04 2.99 2.86 2orcA19 LYS 56 HE3 0.10 -0.01 -0.06 -0.04 2.99 2.98 2orcA19 PRO 57 HA 0.06 0.50 0.62 -0.51 4.44 5.11 2orcA19 PRO 57 HB2 -0.02 0.01 0.13 -0.04 2.28 2.37 2orcA19 PRO 57 HB3 -0.01 0.07 0.13 -0.04 2.02 2.16 2orcA19 PRO 57 HG2 -0.00 0.01 0.13 -0.04 2.03 2.12 2orcA19 PRO 57 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 2orcA19 PRO 57 HD2 0.03 0.03 0.17 -0.04 3.68 3.86 2orcA19 PRO 57 HD3 0.03 0.15 0.27 -0.04 3.65 4.06 2orcA19 PHE 58 H 0.20 0.25 -0.52 -0.55 8.34 7.72 2orcA19 PHE 58 HA -0.01 -0.33 0.40 -0.75 4.62 3.92 2orcA19 PHE 58 HB2 0.00 -0.04 0.05 -0.04 3.15 3.12 2orcA19 PHE 58 HB3 0.01 -0.01 0.02 -0.04 3.06 3.03 2orcA19 PHE 58 HD2 -0.01 -0.03 -0.09 -0.04 7.28 7.11 2orcA19 PHE 58 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.22 2orcA19 PHE 58 HZ -0.04 -0.02 -0.09 -0.04 7.32 7.13 2orcA19 PRO 59 HA -0.37 -0.12 0.36 -0.51 4.44 3.80 2orcA19 PRO 59 HB2 -0.25 0.10 0.13 -0.04 2.28 2.23 2orcA19 PRO 59 HB3 -0.45 -0.08 0.09 -0.04 2.02 1.54 2orcA19 PRO 59 HG2 -0.32 0.12 0.12 -0.04 2.03 1.91 2orcA19 PRO 59 HG3 -0.64 -0.08 0.03 -0.04 2.03 1.30 2orcA19 PRO 59 HD2 -0.27 0.12 0.23 -0.04 3.68 3.72 2orcA19 PRO 59 HD3 -0.51 0.07 0.41 -0.04 3.65 3.59 2orcA19 SER 60 H 0.02 -0.10 -0.16 -0.55 8.46 7.67 2orcA19 SER 60 HA -0.01 0.05 0.23 -0.75 4.49 4.00 2orcA19 SER 60 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 2orcA19 SER 60 HB3 0.03 -0.08 0.03 -0.04 3.93 3.88 2orcA19 ASN 61 H -0.02 0.16 0.23 -0.55 8.53 8.35 2orcA19 ASN 61 HA -0.03 0.12 0.55 -0.75 4.76 4.64 2orcA19 ASN 61 HB2 -0.04 -0.21 0.14 -0.04 2.88 2.74 2orcA19 ASN 61 HB3 -0.06 0.35 -0.17 -0.04 2.79 2.86 2orcA19 ASN 61 HD21 -0.04 0.02 -0.08 -0.04 7.03 6.89 2orcA19 ASN 61 HD22 -0.03 -0.30 -0.11 -0.04 7.74 7.26 2orcA19 LYS 62 H -0.02 0.16 0.04 -0.55 8.42 8.05 2orcA19 LYS 62 HA -0.01 0.09 0.52 -0.75 4.32 4.16 2orcA19 LYS 62 HB2 -0.01 0.02 -0.50 -0.04 1.87 1.34 2orcA19 LYS 62 HB3 -0.01 0.00 0.15 -0.04 1.79 1.89 2orcA19 LYS 62 HG2 -0.00 -0.02 0.09 -0.04 1.46 1.48 2orcA19 LYS 62 HG3 -0.01 -0.02 0.16 -0.04 1.46 1.55 2orcA19 LYS 62 HD2 -0.00 0.00 0.10 -0.04 1.69 1.75 2orcA19 LYS 62 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 2orcA19 LYS 62 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2orcA19 LYS 62 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 2orcA19 LYS 63 H -0.02 0.13 0.01 -0.55 8.42 7.99 2orcA19 LYS 63 HA -0.01 0.16 0.52 -0.75 4.32 4.24 2orcA19 LYS 63 HB2 -0.01 -0.11 -0.33 -0.04 1.87 1.37 2orcA19 LYS 63 HB3 -0.01 -0.00 0.20 -0.04 1.79 1.94 2orcA19 LYS 63 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 2orcA19 LYS 63 HG3 -0.01 0.04 0.21 -0.04 1.46 1.65 2orcA19 LYS 63 HD2 -0.01 0.15 -0.10 -0.04 1.69 1.69 2orcA19 LYS 63 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 2orcA19 LYS 63 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.93 2orcA19 LYS 63 HE3 -0.00 -0.04 0.06 -0.04 2.99 2.96 2orcA19 THR 64 H -0.02 0.13 0.06 -0.55 8.28 7.90 2orcA19 THR 64 HA -0.02 0.06 0.49 -0.75 4.39 4.17 2orcA19 THR 64 HB -0.02 0.07 0.01 -0.04 4.32 4.34 2orcA19 THR 64 HG23 -0.03 -0.01 0.03 -0.04 1.22 1.17 2orcA19 THR 65 H -0.02 0.15 0.21 -0.55 8.28 8.07 2orcA19 THR 65 HA -0.01 0.03 0.33 -0.75 4.39 3.99 2orcA19 THR 65 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 2orcA19 THR 65 HG23 -0.01 0.02 -0.44 -0.04 1.22 0.74 2orcA19 ALA 66 H -0.01 0.10 -1.09 -0.55 8.40 6.86 2orcA19 ALA 66 HA -0.01 0.10 0.15 -0.75 4.34 3.83 2orcA19 ALA 66 HB3 -0.01 -0.04 -0.06 -0.04 1.41 1.26