============================================================================= 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 8 0.840 19.160 31.384 16.303 -99.200 -91.000 PHE 12 1.000 16.197 27.811 16.934 -99.200 -91.000 TYR 24 0.840 33.959 34.089 24.397 -99.200 -91.000 HIS 33 0.900 24.720 43.851 30.413 -99.200 -91.000 PHE 39 1.000 18.058 43.672 14.317 -99.200 -91.000 TYR 49 0.840 24.498 38.142 6.975 -99.200 -91.000 PHE 61 1.000 27.739 39.295 17.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1orcA1 GLN 3 HA 0.02 -0.12 0.22 -0.75 4.36 3.73 1orcA1 GLN 3 HB2 0.03 -0.03 0.05 -0.04 2.15 2.15 1orcA1 GLN 3 HB3 0.04 0.05 -0.07 -0.04 2.02 1.99 1orcA1 GLN 3 HG2 0.01 -0.04 0.05 -0.04 2.40 2.38 1orcA1 GLN 3 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 1orcA1 GLN 3 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 1orcA1 GLN 3 HE22 -0.01 -0.08 0.05 -0.04 7.69 7.60 1orcA1 ARG 4 H 0.02 0.02 0.07 -0.55 8.46 8.02 1orcA1 ARG 4 HA 0.10 0.28 0.54 -0.75 4.34 4.50 1orcA1 ARG 4 HB2 0.01 -0.07 0.00 -0.04 1.90 1.80 1orcA1 ARG 4 HB3 0.16 -0.06 -0.06 -0.04 1.80 1.80 1orcA1 ARG 4 HG2 0.09 0.05 -0.19 -0.04 1.67 1.58 1orcA1 ARG 4 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.60 1orcA1 ARG 4 HD2 -0.13 -0.02 -0.06 -0.04 3.22 2.96 1orcA1 ARG 4 HD3 -0.04 -0.03 -0.12 -0.04 3.22 3.00 1orcA1 ILE 5 H 0.14 0.61 0.40 -0.55 8.25 8.85 1orcA1 ILE 5 HA 0.14 0.11 0.82 -0.75 4.18 4.49 1orcA1 ILE 5 HB 0.25 -0.02 0.11 -0.04 1.89 2.19 1orcA1 ILE 5 HG12 0.13 -0.00 -0.07 -0.04 1.49 1.50 1orcA1 ILE 5 HG13 0.15 0.17 -0.24 -0.04 1.21 1.24 1orcA1 ILE 5 HG23 0.21 0.03 -0.12 -0.04 0.93 1.01 1orcA1 ILE 5 HD13 0.26 -0.01 -0.05 -0.04 0.88 1.04 1orcA1 THR 6 H 0.13 0.11 0.15 -0.55 8.28 8.12 1orcA1 THR 6 HA -0.01 0.29 0.61 -0.75 4.39 4.52 1orcA1 THR 6 HB -0.10 0.04 0.22 -0.04 4.32 4.44 1orcA1 THR 6 HG23 0.20 0.04 0.07 -0.04 1.22 1.49 1orcA1 LEU 7 H -0.22 0.50 0.28 -0.55 8.37 8.39 1orcA1 LEU 7 HA -0.04 0.10 0.38 -0.75 4.35 4.04 1orcA1 LEU 7 HB2 -0.26 0.06 0.02 -0.04 1.64 1.41 1orcA1 LEU 7 HB3 -0.21 0.01 0.13 -0.04 1.64 1.53 1orcA1 LEU 7 HG -0.06 -0.03 -0.27 -0.04 1.64 1.23 1orcA1 LEU 7 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.77 1orcA1 LEU 7 HD23 -0.25 0.01 -0.09 -0.04 0.89 0.52 1orcA1 LYS 8 H -0.07 0.15 -0.09 -0.55 8.42 7.86 1orcA1 LYS 8 HA 0.00 0.08 0.35 -0.75 4.32 4.00 1orcA1 LYS 8 HB2 -0.04 0.06 0.10 -0.04 1.87 1.96 1orcA1 LYS 8 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 1orcA1 LYS 8 HG2 0.00 -0.01 -0.19 -0.04 1.46 1.22 1orcA1 LYS 8 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1orcA1 LYS 8 HD2 -0.02 0.04 0.00 -0.04 1.69 1.67 1orcA1 LYS 8 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.57 1orcA1 LYS 8 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1orcA1 LYS 8 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 1orcA1 ASP 9 H 0.03 0.05 -0.28 -0.55 8.40 7.66 1orcA1 ASP 9 HA 0.02 0.09 0.44 -0.75 4.63 4.42 1orcA1 ASP 9 HB2 0.08 -0.04 0.10 -0.04 2.71 2.80 1orcA1 ASP 9 HB3 0.04 0.07 -0.02 -0.04 2.70 2.75 1orcA1 TYR 10 H 0.20 0.53 -0.28 -0.55 8.29 8.19 1orcA1 TYR 10 HA 0.15 0.06 0.41 -0.75 4.56 4.42 1orcA1 TYR 10 HB2 0.09 0.10 -0.01 -0.04 3.06 3.20 1orcA1 TYR 10 HB3 0.07 0.07 0.05 -0.04 2.98 3.13 1orcA1 TYR 10 HD2 0.15 -0.01 -0.18 -0.04 7.15 7.07 1orcA1 TYR 10 HE2 -0.02 -0.00 -0.16 -0.04 6.85 6.62 1orcA1 ALA 11 H 0.17 0.55 -0.18 -0.55 8.40 8.39 1orcA1 ALA 11 HA 0.16 0.07 0.24 -0.75 4.34 4.05 1orcA1 ALA 11 HB3 0.07 0.01 -0.00 -0.04 1.41 1.45 1orcA1 MET 12 H 0.02 0.43 -0.28 -0.55 8.47 8.09 1orcA1 MET 12 HA -0.03 -0.00 0.40 -0.75 4.52 4.14 1orcA1 MET 12 HB2 -0.02 0.09 0.16 -0.04 2.15 2.34 1orcA1 MET 12 HB3 -0.05 0.00 -0.05 -0.04 2.03 1.89 1orcA1 MET 12 HG2 -0.02 -0.03 0.03 -0.04 2.63 2.57 1orcA1 MET 12 HG3 -0.00 -0.01 0.01 -0.04 2.56 2.52 1orcA1 MET 12 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.01 1orcA1 ARG 13 H -0.15 0.32 -0.34 -0.55 8.46 7.73 1orcA1 ARG 13 HA -0.29 0.12 0.84 -0.75 4.34 4.26 1orcA1 ARG 13 HB2 -0.62 0.04 0.12 -0.04 1.90 1.39 1orcA1 ARG 13 HB3 -1.06 -0.04 -0.04 -0.04 1.80 0.63 1orcA1 ARG 13 HG2 -0.27 -0.03 0.02 -0.04 1.67 1.35 1orcA1 ARG 13 HG3 -0.19 -0.03 -0.05 -0.04 1.67 1.36 1orcA1 ARG 13 HD2 -0.09 0.04 -0.12 -0.04 3.22 3.01 1orcA1 ARG 13 HD3 -0.15 -0.01 -0.04 -0.04 3.22 2.97 1orcA1 PHE 14 H -0.17 0.52 0.03 -0.55 8.34 8.16 1orcA1 PHE 14 HA -0.11 0.22 1.00 -0.75 4.62 4.98 1orcA1 PHE 14 HB2 -0.35 0.08 -0.02 -0.04 3.15 2.82 1orcA1 PHE 14 HB3 -0.13 -0.11 0.04 -0.04 3.06 2.81 1orcA1 PHE 14 HD2 -0.81 0.02 0.01 -0.04 7.28 6.46 1orcA1 PHE 14 HE2 -0.24 -0.02 -0.05 -0.04 7.38 7.04 1orcA1 PHE 14 HZ -0.09 -0.00 -0.05 -0.04 7.32 7.13 1orcA1 GLY 15 H 0.02 0.52 0.01 -0.55 8.43 8.43 1orcA1 GLY 15 HA2 0.03 0.08 0.39 -0.51 4.01 4.00 1orcA1 GLY 15 HA3 0.05 0.10 0.67 -0.51 4.01 4.32 1orcA1 GLN 16 H 0.05 0.19 0.17 -0.55 8.47 8.33 1orcA1 GLN 16 HA 0.08 0.11 0.49 -0.75 4.36 4.29 1orcA1 GLN 16 HB2 0.04 0.02 0.13 -0.04 2.15 2.30 1orcA1 GLN 16 HB3 0.05 -0.02 0.05 -0.04 2.02 2.06 1orcA1 GLN 16 HG2 0.05 0.01 -0.01 -0.04 2.40 2.41 1orcA1 GLN 16 HG3 0.04 0.04 0.03 -0.04 2.39 2.46 1orcA1 GLN 16 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1orcA1 GLN 16 HE22 0.03 0.04 -0.03 -0.04 7.69 7.69 1orcA1 THR 17 H 0.05 0.12 -0.09 -0.55 8.28 7.81 1orcA1 THR 17 HA 0.05 0.05 0.41 -0.75 4.39 4.15 1orcA1 THR 17 HB 0.05 0.03 0.12 -0.04 4.32 4.47 1orcA1 THR 17 HG23 0.04 0.03 -0.10 -0.04 1.22 1.14 1orcA1 LYS 18 H 0.08 0.18 -0.17 -0.55 8.42 7.96 1orcA1 LYS 18 HA 0.05 0.06 0.42 -0.75 4.32 4.11 1orcA1 LYS 18 HB2 0.06 0.00 0.09 -0.04 1.87 1.98 1orcA1 LYS 18 HB3 0.11 0.19 -0.00 -0.04 1.79 2.05 1orcA1 LYS 18 HG2 0.05 -0.00 -0.30 -0.04 1.46 1.17 1orcA1 LYS 18 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1orcA1 LYS 18 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1orcA1 LYS 18 HD3 -0.03 0.07 0.01 -0.04 1.68 1.69 1orcA1 LYS 18 HE2 -0.40 0.01 -0.02 -0.04 2.99 2.54 1orcA1 LYS 18 HE3 -0.67 -0.01 -0.07 -0.04 2.99 2.20 1orcA1 THR 19 H 0.15 0.38 -0.40 -0.55 8.28 7.87 1orcA1 THR 19 HA 0.28 0.06 0.25 -0.75 4.39 4.22 1orcA1 THR 19 HB 0.14 0.01 0.09 -0.04 4.32 4.51 1orcA1 THR 19 HG23 0.12 -0.01 -0.16 -0.04 1.22 1.12 1orcA1 ALA 20 H 0.07 0.55 -0.15 -0.55 8.40 8.32 1orcA1 ALA 20 HA 0.03 -0.05 0.25 -0.75 4.34 3.81 1orcA1 ALA 20 HB3 0.04 0.05 0.02 -0.04 1.41 1.48 1orcA1 LYS 21 H 0.05 0.52 -0.17 -0.55 8.42 8.26 1orcA1 LYS 21 HA 0.02 0.02 0.42 -0.75 4.32 4.02 1orcA1 ASP 22 H 0.04 0.71 -0.07 -0.55 8.40 8.52 1orcA1 ASP 22 HA -0.00 0.02 0.46 -0.75 4.63 4.35 1orcA1 ASP 22 HB2 0.02 0.07 0.09 -0.04 2.71 2.85 1orcA1 ASP 22 HB3 -0.05 -0.07 -0.03 -0.04 2.70 2.51 1orcA1 LEU 23 H -0.01 0.32 -0.42 -0.55 8.37 7.71 1orcA1 LEU 23 HA -0.04 0.18 0.75 -0.75 4.35 4.48 1orcA1 LEU 23 HB2 0.00 -0.04 -0.03 -0.04 1.64 1.53 1orcA1 LEU 23 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.54 1orcA1 LEU 23 HG -0.06 0.12 -0.09 -0.04 1.64 1.57 1orcA1 LEU 23 HD13 0.12 -0.05 -0.15 -0.04 0.93 0.81 1orcA1 LEU 23 HD23 -0.06 0.03 -0.17 -0.04 0.89 0.66 1orcA1 GLY 24 H -0.01 0.29 -0.22 -0.55 8.43 7.94 1orcA1 GLY 24 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.82 1orcA1 GLY 24 HA3 -0.04 0.03 0.44 -0.51 4.01 3.94 1orcA1 VAL 25 H -0.03 0.43 0.07 -0.55 8.24 8.17 1orcA1 VAL 25 HA -0.09 0.16 0.80 -0.75 4.13 4.24 1orcA1 VAL 25 HB -0.28 -0.14 0.06 -0.04 2.12 1.72 1orcA1 VAL 25 HG13 -0.27 0.05 -0.21 -0.04 0.97 0.49 1orcA1 VAL 25 HG23 -0.03 -0.02 -0.19 -0.04 0.95 0.67 1orcA1 TYR 26 H -0.56 0.09 0.13 -0.55 8.29 7.39 1orcA1 TYR 26 HA 0.01 0.29 0.88 -0.75 4.56 4.98 1orcA1 TYR 26 HB2 0.00 -0.07 0.11 -0.04 3.06 3.06 1orcA1 TYR 26 HB3 -0.00 0.13 0.03 -0.04 2.98 3.10 1orcA1 TYR 26 HD2 -0.00 -0.05 -0.05 -0.04 7.15 7.00 1orcA1 TYR 26 HE2 -0.00 0.05 -0.02 -0.04 6.85 6.84 1orcA1 GLN 27 H 0.16 0.21 0.15 -0.55 8.47 8.44 1orcA1 GLN 27 HA 0.04 0.10 0.23 -0.75 4.36 3.98 1orcA1 GLN 27 HB2 0.08 0.01 0.09 -0.04 2.15 2.29 1orcA1 GLN 27 HB3 0.06 0.00 -0.03 -0.04 2.02 2.01 1orcA1 GLN 27 HG2 0.06 0.12 -0.07 -0.04 2.40 2.46 1orcA1 GLN 27 HG3 0.07 0.02 0.09 -0.04 2.39 2.53 1orcA1 GLN 27 HE21 0.04 0.03 -0.03 -0.04 6.97 6.97 1orcA1 GLN 27 HE22 0.04 0.00 -0.06 -0.04 7.69 7.63 1orcA1 SER 28 H 0.24 0.12 -0.09 -0.55 8.46 8.19 1orcA1 SER 28 HA 0.08 0.09 0.49 -0.75 4.49 4.39 1orcA1 SER 28 HB2 0.14 0.03 0.10 -0.04 3.95 4.18 1orcA1 SER 28 HB3 0.41 -0.00 0.04 -0.04 3.93 4.33 1orcA1 ALA 29 H -0.22 0.23 -0.27 -0.55 8.40 7.59 1orcA1 ALA 29 HA -0.07 0.07 0.42 -0.75 4.34 4.01 1orcA1 ALA 29 HB3 -0.53 0.05 0.05 -0.04 1.41 0.94 1orcA1 ILE 30 H -0.06 0.29 -0.22 -0.55 8.25 7.71 1orcA1 ILE 30 HA 0.03 0.07 0.45 -0.75 4.18 3.97 1orcA1 ILE 30 HB 0.02 0.12 0.12 -0.04 1.89 2.11 1orcA1 ILE 30 HG12 -0.01 0.05 -0.16 -0.04 1.49 1.33 1orcA1 ILE 30 HG13 0.04 -0.01 -0.17 -0.04 1.21 1.03 1orcA1 ILE 30 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 1orcA1 ILE 30 HD13 0.09 0.01 -0.15 -0.04 0.88 0.79 1orcA1 ASN 31 H 0.02 0.46 -0.11 -0.55 8.53 8.35 1orcA1 ASN 31 HA 0.02 0.02 0.46 -0.75 4.76 4.52 1orcA1 ASN 31 HB2 0.03 -0.00 0.11 -0.04 2.88 2.97 1orcA1 ASN 31 HB3 0.02 0.10 0.15 -0.04 2.79 3.02 1orcA1 ASN 31 HD21 0.02 0.03 0.03 -0.04 7.03 7.06 1orcA1 ASN 31 HD22 0.02 -0.03 0.05 -0.04 7.74 7.74 1orcA1 LYS 32 H 0.02 0.41 -0.22 -0.55 8.42 8.07 1orcA1 LYS 32 HA 0.05 0.06 0.36 -0.75 4.32 4.04 1orcA1 LYS 32 HB2 0.02 0.08 0.13 -0.04 1.87 2.07 1orcA1 LYS 32 HB3 0.03 0.07 0.12 -0.04 1.79 1.97 1orcA1 LYS 32 HG2 0.09 -0.01 -0.13 -0.04 1.46 1.36 1orcA1 LYS 32 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 1orcA1 LYS 32 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 1orcA1 LYS 32 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 1orcA1 LYS 32 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1orcA1 LYS 32 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1orcA1 ALA 33 H 0.01 0.46 -0.21 -0.55 8.40 8.11 1orcA1 ALA 33 HA -0.02 0.01 0.37 -0.75 4.34 3.95 1orcA1 ALA 33 HB3 -0.09 0.02 0.07 -0.04 1.41 1.37 1orcA1 ILE 34 H -0.01 0.51 -0.23 -0.55 8.25 7.96 1orcA1 ILE 34 HA -0.08 0.01 0.54 -0.75 4.18 3.89 1orcA1 ILE 34 HB 0.01 0.10 0.17 -0.04 1.89 2.13 1orcA1 ILE 34 HG12 -0.06 -0.14 -0.05 -0.04 1.49 1.21 1orcA1 ILE 34 HG13 -0.05 0.09 -0.01 -0.04 1.21 1.19 1orcA1 ILE 34 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1orcA1 ILE 34 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 1orcA1 HIS 35 H 0.11 0.54 -0.14 -0.55 8.41 8.37 1orcA1 HIS 35 HA -0.02 -0.03 0.36 -0.75 4.63 4.19 1orcA1 HIS 35 HB2 -0.01 -0.07 0.14 -0.04 3.26 3.28 1orcA1 HIS 35 HB3 -0.01 0.13 0.30 -0.04 3.20 3.58 1orcA1 HIS 35 HD2 -0.01 -0.03 0.02 -0.04 6.97 6.91 1orcA1 HIS 35 HE1 -0.00 -0.03 -0.06 -0.04 7.75 7.62 1orcA1 ALA 36 H 0.03 0.59 -0.17 -0.55 8.40 8.32 1orcA1 ALA 36 HA -0.28 0.03 0.46 -0.75 4.34 3.79 1orcA1 ALA 36 HB3 -0.00 -0.03 0.06 -0.04 1.41 1.40 1orcA1 GLY 37 H -0.10 0.56 -0.53 -0.55 8.43 7.81 1orcA1 GLY 37 HA2 -0.10 0.00 0.36 -0.51 4.01 3.76 1orcA1 GLY 37 HA3 -0.09 -0.03 0.37 -0.51 4.01 3.75 1orcA1 ARG 38 H -0.12 0.34 -0.03 -0.55 8.46 8.10 1orcA1 ARG 38 HA -0.10 0.10 0.52 -0.75 4.34 4.11 1orcA1 ARG 38 HB2 -0.21 -0.05 0.00 -0.04 1.90 1.60 1orcA1 ARG 38 HB3 -0.16 -0.03 -0.00 -0.04 1.80 1.57 1orcA1 ARG 38 HG2 -0.06 0.04 -0.04 -0.04 1.67 1.57 1orcA1 ARG 38 HG3 -0.07 0.04 -0.09 -0.04 1.67 1.51 1orcA1 ARG 38 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1orcA1 ARG 38 HD3 -0.06 -0.07 0.02 -0.04 3.22 3.07 1orcA1 LYS 39 H -0.13 0.22 0.16 -0.55 8.42 8.12 1orcA1 LYS 39 HA -0.37 0.10 0.70 -0.75 4.32 3.99 1orcA1 LYS 39 HB2 -0.00 0.13 0.37 -0.04 1.87 2.32 1orcA1 LYS 39 HB3 0.12 -0.03 0.12 -0.04 1.79 1.97 1orcA1 LYS 39 HG2 0.03 -0.01 0.02 -0.04 1.46 1.45 1orcA1 LYS 39 HG3 -0.06 0.10 -0.05 -0.04 1.46 1.41 1orcA1 LYS 39 HD2 0.01 0.06 0.13 -0.04 1.69 1.85 1orcA1 LYS 39 HD3 0.07 -0.06 0.05 -0.04 1.68 1.70 1orcA1 LYS 39 HE2 0.01 0.03 0.03 -0.04 2.99 3.02 1orcA1 LYS 39 HE3 -0.01 0.04 0.07 -0.04 2.99 3.05 1orcA1 ILE 40 H -0.64 0.27 0.17 -0.55 8.25 7.50 1orcA1 ILE 40 HA -0.40 0.34 0.96 -0.75 4.18 4.32 1orcA1 ILE 40 HB -0.49 -0.08 0.03 -0.04 1.89 1.31 1orcA1 ILE 40 HG12 -0.62 0.07 -0.19 -0.04 1.49 0.71 1orcA1 ILE 40 HG13 -0.41 -0.10 -0.67 -0.04 1.21 -0.01 1orcA1 ILE 40 HG23 -0.55 0.01 -0.20 -0.04 0.93 0.15 1orcA1 ILE 40 HD13 -0.88 0.01 -0.15 -0.04 0.88 -0.18 1orcA1 PHE 41 H -0.13 0.72 0.35 -0.55 8.34 8.72 1orcA1 PHE 41 HA -0.05 0.15 0.91 -0.75 4.62 4.87 1orcA1 PHE 41 HB2 -0.03 0.02 -0.01 -0.04 3.15 3.09 1orcA1 PHE 41 HB3 -0.01 -0.00 -0.09 -0.04 3.06 2.92 1orcA1 PHE 41 HD2 -0.03 0.03 -0.20 -0.04 7.28 7.04 1orcA1 PHE 41 HE2 -0.02 0.00 -0.10 -0.04 7.38 7.22 1orcA1 PHE 41 HZ -0.03 0.02 -0.07 -0.04 7.32 7.20 1orcA1 LEU 42 H 0.08 0.73 0.33 -0.55 8.37 8.97 1orcA1 LEU 42 HA -0.05 0.36 1.16 -0.75 4.35 5.06 1orcA1 LEU 42 HB2 -0.06 0.04 0.07 -0.04 1.64 1.65 1orcA1 LEU 42 HB3 -0.19 0.02 -0.14 -0.04 1.64 1.28 1orcA1 LEU 42 HG -0.22 0.08 -0.17 -0.04 1.64 1.29 1orcA1 LEU 42 HD13 -0.15 -0.03 -0.45 -0.04 0.93 0.25 1orcA1 LEU 42 HD23 -0.76 -0.01 -0.14 -0.04 0.89 -0.06 1orcA1 THR 43 H 0.06 0.69 0.36 -0.55 8.28 8.84 1orcA1 THR 43 HA 0.10 0.22 0.88 -0.75 4.39 4.84 1orcA1 THR 43 HB 0.24 -0.05 0.13 -0.04 4.32 4.59 1orcA1 THR 43 HG23 0.08 0.01 -0.24 -0.04 1.22 1.03 1orcA1 ILE 44 H 0.10 0.25 0.11 -0.55 8.25 8.15 1orcA1 ILE 44 HA 0.06 0.19 0.90 -0.75 4.18 4.57 1orcA1 ILE 44 HB 0.10 -0.01 0.09 -0.04 1.89 2.03 1orcA1 ILE 44 HG12 0.18 0.05 -0.10 -0.04 1.49 1.58 1orcA1 ILE 44 HG13 0.19 -0.10 -0.17 -0.04 1.21 1.10 1orcA1 ILE 44 HG23 0.04 0.03 -0.15 -0.04 0.93 0.81 1orcA1 ILE 44 HD13 0.30 0.00 -0.05 -0.04 0.88 1.08 1orcA1 ASN 45 H 0.04 0.71 0.25 -0.55 8.53 8.97 1orcA1 ASN 45 HA 0.03 0.17 0.76 -0.75 4.76 4.96 1orcA1 ASN 45 HB2 0.02 -0.03 0.05 -0.04 2.88 2.88 1orcA1 ASN 45 HB3 0.01 -0.09 0.10 -0.04 2.79 2.76 1orcA1 ASN 45 HD21 0.05 0.01 -0.18 -0.04 7.03 6.87 1orcA1 ASN 45 HD22 0.03 -0.06 -0.21 -0.04 7.74 7.47 1orcA1 ALA 46 H 0.02 0.18 0.15 -0.55 8.40 8.20 1orcA1 ALA 46 HA 0.02 0.16 0.36 -0.75 4.34 4.12 1orcA1 ALA 46 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1orcA1 ASP 47 H 0.01 0.00 -0.40 -0.55 8.40 7.46 1orcA1 ASP 47 HA 0.01 0.18 0.56 -0.75 4.63 4.63 1orcA1 ASP 47 HB2 0.00 0.05 0.15 -0.04 2.71 2.87 1orcA1 ASP 47 HB3 0.00 -0.01 0.04 -0.04 2.70 2.69 1orcA1 GLY 48 H 0.01 0.59 -0.53 -0.55 8.43 7.95 1orcA1 GLY 48 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 1orcA1 GLY 48 HA3 -0.00 0.12 0.55 -0.51 4.01 4.16 1orcA1 SER 49 H 0.01 -0.08 -0.37 -0.55 8.46 7.48 1orcA1 SER 49 HA 0.00 0.18 0.56 -0.75 4.49 4.48 1orcA1 SER 49 HB2 0.02 0.09 0.08 -0.04 3.95 4.09 1orcA1 SER 49 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 1orcA1 VAL 50 H 0.01 0.30 0.24 -0.55 8.24 8.23 1orcA1 VAL 50 HA 0.02 0.24 1.02 -0.75 4.13 4.66 1orcA1 VAL 50 HB -0.07 0.12 0.04 -0.04 2.12 2.17 1orcA1 VAL 50 HG13 -0.21 -0.03 -0.27 -0.04 0.97 0.42 1orcA1 VAL 50 HG23 -0.03 0.00 -0.22 -0.04 0.95 0.67 1orcA1 TYR 51 H 0.12 0.62 0.33 -0.55 8.29 8.81 1orcA1 TYR 51 HA -0.01 0.22 0.98 -0.75 4.56 4.99 1orcA1 TYR 51 HB2 0.00 0.00 0.01 -0.04 3.06 3.03 1orcA1 TYR 51 HB3 0.01 -0.02 0.13 -0.04 2.98 3.06 1orcA1 TYR 51 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.07 1orcA1 TYR 51 HE2 0.02 -0.02 -0.09 -0.04 6.85 6.72 1orcA1 ALA 52 H -0.33 0.30 0.25 -0.55 8.40 8.08 1orcA1 ALA 52 HA -0.22 0.33 1.21 -0.75 4.34 4.91 1orcA1 ALA 52 HB3 -0.03 0.05 -0.01 -0.04 1.41 1.38 1orcA1 GLU 53 H -0.14 0.58 0.36 -0.55 8.60 8.86 1orcA1 GLU 53 HA -0.12 0.18 1.00 -0.75 4.29 4.60 1orcA1 GLU 53 HB2 0.03 0.06 -0.09 -0.04 2.09 2.05 1orcA1 GLU 53 HB3 -0.21 -0.01 -0.24 -0.04 1.99 1.49 1orcA1 GLU 53 HG2 0.05 0.04 0.05 -0.04 2.34 2.44 1orcA1 GLU 53 HG3 0.13 -0.02 -0.23 -0.04 2.34 2.18 1orcA1 GLU 54 H 0.03 1.07 0.35 -0.55 8.60 9.50 1orcA1 GLU 54 HA -0.06 0.28 1.18 -0.75 4.29 4.93 1orcA1 GLU 54 HB2 -0.02 -0.09 -0.13 -0.04 2.09 1.81 1orcA1 GLU 54 HB3 0.04 0.02 -0.03 -0.04 1.99 1.98 1orcA1 GLU 54 HG2 -0.02 0.06 -0.31 -0.04 2.34 2.03 1orcA1 GLU 54 HG3 -0.14 0.05 -0.09 -0.04 2.34 2.13 1orcA1 VAL 55 H 0.04 0.60 0.33 -0.55 8.24 8.65 1orcA1 VAL 55 HA 0.06 0.35 1.04 -0.75 4.13 4.83 1orcA1 VAL 55 HB 0.16 -0.05 0.19 -0.04 2.12 2.38 1orcA1 VAL 55 HG13 0.06 -0.03 -0.22 -0.04 0.97 0.74 1orcA1 VAL 55 HG23 0.17 -0.00 -0.14 -0.04 0.95 0.94 1orcA1 LYS 56 H 0.05 0.69 0.36 -0.55 8.42 8.96 1orcA1 LYS 56 HA 0.05 0.21 1.05 -0.75 4.32 4.88 1orcA1 LYS 56 HB2 0.04 -0.04 -0.04 -0.04 1.87 1.79 1orcA1 LYS 56 HB3 0.04 0.08 0.07 -0.04 1.79 1.93 1orcA1 LYS 56 HG2 0.03 -0.13 -0.53 -0.04 1.46 0.79 1orcA1 LYS 56 HG3 0.03 -0.02 -0.12 -0.04 1.46 1.30 1orcA1 LYS 56 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.59 1orcA1 LYS 56 HD3 0.03 0.05 0.02 -0.04 1.68 1.74 1orcA1 LYS 56 HE2 0.03 0.01 -0.18 -0.04 2.99 2.81 1orcA1 LYS 56 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.88 1orcA1 ASP 56 H 0.01 0.18 0.13 -0.55 8.40 8.17 1orcA1 ASP 56 HA 0.01 0.05 0.38 -0.75 4.63 4.32 1orcA1 ASP 56 HB2 0.01 0.19 0.21 -0.04 2.71 3.07 1orcA1 ASP 56 HB3 0.01 0.02 0.23 -0.04 2.70 2.92 1orcA1 GLY 56 H 0.02 0.08 -0.13 -0.55 8.43 7.85 1orcA1 GLY 56 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 1orcA1 GLY 56 HA3 0.01 0.10 0.27 -0.51 4.01 3.88 1orcA1 GLU 56 H 0.02 0.56 -1.00 -0.55 8.60 7.64 1orcA1 GLU 56 HA 0.02 0.33 1.48 -0.75 4.29 5.37 1orcA1 GLU 56 HB2 0.02 0.03 -0.00 -0.04 2.09 2.10 1orcA1 GLU 56 HB3 0.02 -0.08 0.10 -0.04 1.99 1.99 1orcA1 GLU 56 HG2 0.02 0.07 -0.21 -0.04 2.34 2.18 1orcA1 GLU 56 HG3 0.02 -0.03 0.00 -0.04 2.34 2.29 1orcA1 VAL 56 H 0.03 0.18 0.16 -0.55 8.24 8.06 1orcA1 VAL 56 HA 0.05 0.35 0.97 -0.75 4.13 4.75 1orcA1 VAL 56 HB 0.04 -0.03 -0.02 -0.04 2.12 2.07 1orcA1 VAL 56 HG13 0.05 -0.01 0.09 -0.04 0.97 1.07 1orcA1 VAL 56 HG23 0.08 0.00 -0.12 -0.04 0.95 0.86 1orcA1 LYS 56 H 0.05 0.69 0.36 -0.55 8.42 8.96 1orcA1 LYS 56 HA 0.05 0.21 1.05 -0.75 4.32 4.88 1orcA1 LYS 56 HB2 0.04 -0.04 -0.04 -0.04 1.87 1.79 1orcA1 LYS 56 HB3 0.04 0.08 0.07 -0.04 1.79 1.93 1orcA1 LYS 56 HG2 0.03 -0.13 -0.53 -0.04 1.46 0.79 1orcA1 LYS 56 HG3 0.03 -0.02 -0.12 -0.04 1.46 1.30 1orcA1 LYS 56 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.59 1orcA1 LYS 56 HD3 0.03 0.05 0.02 -0.04 1.68 1.74 1orcA1 LYS 56 HE2 0.03 0.01 -0.18 -0.04 2.99 2.81 1orcA1 LYS 56 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.88 1orcA1 PRO 57 HA -0.07 0.19 0.59 -0.51 4.44 4.64 1orcA1 PRO 57 HB2 -0.01 0.16 -0.09 -0.04 2.28 2.30 1orcA1 PRO 57 HB3 0.06 0.01 0.14 -0.04 2.02 2.19 1orcA1 PRO 57 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 1orcA1 PRO 57 HG3 0.05 0.02 0.11 -0.04 2.03 2.17 1orcA1 PRO 57 HD2 0.04 0.07 0.28 -0.04 3.68 4.03 1orcA1 PRO 57 HD3 0.07 0.14 0.22 -0.04 3.65 4.05 1orcA1 PHE 58 H -0.02 0.58 0.17 -0.55 8.34 8.52 1orcA1 PHE 58 HA -0.07 -0.02 0.56 -0.75 4.62 4.34 1orcA1 PHE 58 HB2 -0.10 -0.00 -0.25 -0.04 3.15 2.75 1orcA1 PHE 58 HB3 -0.15 -0.03 -0.21 -0.04 3.06 2.63 1orcA1 PHE 58 HD2 -0.10 0.02 -0.18 -0.04 7.28 6.98 1orcA1 PHE 58 HE2 -0.09 -0.02 -0.11 -0.04 7.38 7.13 1orcA1 PHE 58 HZ -0.10 -0.04 -0.12 -0.04 7.32 7.02 1orcA1 PRO 59 HA -1.37 -0.00 0.30 -0.51 4.44 2.86 1orcA1 PRO 59 HB2 -0.36 -0.09 -0.18 -0.04 2.28 1.61 1orcA1 PRO 59 HB3 -0.80 -0.03 0.04 -0.04 2.02 1.18 1orcA1 PRO 59 HG2 -0.26 0.04 -0.07 -0.04 2.03 1.70 1orcA1 PRO 59 HG3 -0.36 0.09 -0.01 -0.04 2.03 1.71 1orcA1 PRO 59 HD2 -0.24 0.14 0.18 -0.04 3.68 3.72 1orcA1 PRO 59 HD3 -0.43 0.16 0.30 -0.04 3.65 3.63 1orcA1 SER 60 H -0.15 0.04 0.11 -0.55 8.46 7.91 1orcA1 SER 60 HA -0.05 0.27 0.50 -0.75 4.49 4.46 1orcA1 SER 60 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 1orcA1 SER 60 HB3 0.01 -0.03 0.11 -0.04 3.93 3.99 1orcA1 ASN 61 H -0.08 -0.00 -0.03 -0.55 8.53 7.87 1orcA1 ASN 61 HA -0.06 0.13 0.14 -0.75 4.76 4.22 1orcA1 ASN 61 HB2 -0.03 0.49 -0.03 -0.04 2.88 3.27 1orcA1 ASN 61 HB3 -0.02 -0.05 -0.20 -0.04 2.79 2.48 1orcA1 ASN 61 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1orcA1 ASN 61 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.66