============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 2 0.840 -11.037 38.165 -1.901 -99.200 -91.000 PHE 7 1.000 -7.234 21.274 -11.755 -99.200 -91.000 PHE 8 1.000 -14.090 20.686 -6.924 -99.200 -91.000 TYR 38 0.840 -0.457 -6.392 8.326 -99.200 -91.000 PHE 52 1.000 -3.296 3.857 1.364 -99.200 -91.000 TYR 62 0.840 5.055 0.920 -3.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ahqA13 THR 1 HA 0.05 -0.06 0.16 -0.75 4.39 3.79 2ahqA13 THR 1 HB 0.09 -0.01 0.10 -0.04 4.32 4.46 2ahqA13 THR 1 HG23 0.05 -0.01 0.05 -0.04 1.22 1.27 2ahqA13 TYR 2 H 0.11 0.28 0.15 -0.55 8.29 8.28 2ahqA13 TYR 2 HA 0.01 0.00 0.47 -0.75 4.56 4.29 2ahqA13 TYR 2 HB2 0.01 0.02 -0.52 -0.04 3.06 2.53 2ahqA13 TYR 2 HB3 0.01 0.00 -0.11 -0.04 2.98 2.84 2ahqA13 TYR 2 HD2 0.01 0.26 0.11 -0.04 7.15 7.49 2ahqA13 TYR 2 HE2 0.01 -0.03 0.05 -0.04 6.85 6.84 2ahqA13 SER 3 H -0.16 0.12 0.17 -0.55 8.46 8.05 2ahqA13 SER 3 HA 0.05 0.23 0.99 -0.75 4.49 5.01 2ahqA13 SER 3 HB2 -0.06 -0.04 0.06 -0.04 3.95 3.87 2ahqA13 SER 3 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 2ahqA13 LEU 4 H 0.05 0.27 0.24 -0.55 8.37 8.37 2ahqA13 LEU 4 HA 0.09 0.14 0.59 -0.75 4.35 4.42 2ahqA13 LEU 4 HB2 0.08 -0.01 -0.30 -0.04 1.64 1.37 2ahqA13 LEU 4 HB3 0.06 -0.01 -0.02 -0.04 1.64 1.63 2ahqA13 LEU 4 HG 0.09 0.02 0.18 -0.04 1.64 1.89 2ahqA13 LEU 4 HD13 0.09 0.00 -0.08 -0.04 0.93 0.90 2ahqA13 LEU 4 HD23 0.06 -0.00 0.01 -0.04 0.89 0.91 2ahqA13 ARG 5 H 0.07 0.30 0.18 -0.55 8.46 8.46 2ahqA13 ARG 5 HA 0.07 0.09 0.53 -0.75 4.34 4.27 2ahqA13 ARG 5 HB2 0.06 0.13 -0.17 -0.04 1.90 1.87 2ahqA13 ARG 5 HB3 0.07 -0.02 -0.07 -0.04 1.80 1.75 2ahqA13 ARG 5 HG2 0.12 -0.02 -0.13 -0.04 1.67 1.60 2ahqA13 ARG 5 HG3 0.08 0.02 0.08 -0.04 1.67 1.82 2ahqA13 ARG 5 HD2 0.05 0.00 -0.04 -0.04 3.22 3.19 2ahqA13 ARG 5 HD3 0.05 0.00 -0.05 -0.04 3.22 3.18 2ahqA13 THR 6 H 0.09 0.28 0.14 -0.55 8.28 8.24 2ahqA13 THR 6 HA 0.15 0.09 0.65 -0.75 4.39 4.53 2ahqA13 THR 6 HB -0.03 -0.02 -0.00 -0.04 4.32 4.23 2ahqA13 THR 6 HG23 -0.13 -0.01 -0.03 -0.04 1.22 1.00 2ahqA13 PHE 7 H 0.16 0.20 0.01 -0.55 8.34 8.15 2ahqA13 PHE 7 HA -0.26 0.03 0.44 -0.75 4.62 4.08 2ahqA13 PHE 7 HB2 -0.02 0.02 -0.55 -0.04 3.15 2.56 2ahqA13 PHE 7 HB3 0.01 -0.01 0.04 -0.04 3.06 3.06 2ahqA13 PHE 7 HD2 -0.03 0.01 -0.05 -0.04 7.28 7.16 2ahqA13 PHE 7 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.29 2ahqA13 PHE 7 HZ -0.02 -0.01 0.00 -0.04 7.32 7.25 2ahqA13 PHE 8 H -0.40 0.30 0.16 -0.55 8.34 7.85 2ahqA13 PHE 8 HA 0.14 0.04 0.43 -0.75 4.62 4.48 2ahqA13 PHE 8 HB2 0.05 0.06 0.03 -0.04 3.15 3.25 2ahqA13 PHE 8 HB3 0.08 0.20 0.02 -0.04 3.06 3.31 2ahqA13 PHE 8 HD2 0.04 0.05 -0.27 -0.04 7.28 7.05 2ahqA13 PHE 8 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 2ahqA13 PHE 8 HZ -0.00 0.02 -0.01 -0.04 7.32 7.29 2ahqA13 VAL 9 H 0.21 0.15 -0.02 -0.55 8.24 8.04 2ahqA13 VAL 9 HA 0.16 0.19 0.75 -0.75 4.13 4.48 2ahqA13 VAL 9 HB 0.09 -0.03 0.08 -0.04 2.12 2.22 2ahqA13 VAL 9 HG13 0.05 0.02 0.01 -0.04 0.97 1.00 2ahqA13 VAL 9 HG23 0.03 0.01 -0.20 -0.04 0.95 0.75 2ahqA13 ARG 10 H 0.07 0.08 -0.01 -0.55 8.46 8.05 2ahqA13 ARG 10 HA 0.05 0.11 0.52 -0.75 4.34 4.26 2ahqA13 ARG 10 HB2 0.04 -0.12 -0.13 -0.04 1.90 1.65 2ahqA13 ARG 10 HB3 0.02 0.08 0.16 -0.04 1.80 2.03 2ahqA13 ARG 10 HG2 0.03 0.01 0.24 -0.04 1.67 1.91 2ahqA13 ARG 10 HG3 0.04 0.04 0.04 -0.04 1.67 1.75 2ahqA13 ARG 10 HD2 0.01 0.02 0.03 -0.04 3.22 3.23 2ahqA13 ARG 10 HD3 0.00 0.00 0.04 -0.04 3.22 3.22 2ahqA13 GLU 11 H 0.03 0.03 0.14 -0.55 8.60 8.25 2ahqA13 GLU 11 HA 0.02 -0.03 0.37 -0.75 4.29 3.90 2ahqA13 GLU 11 HB2 0.04 0.01 -0.40 -0.04 2.09 1.70 2ahqA13 GLU 11 HB3 0.03 0.03 0.19 -0.04 1.99 2.19 2ahqA13 GLU 11 HG2 0.03 -0.04 0.07 -0.04 2.34 2.36 2ahqA13 GLU 11 HG3 0.03 0.00 -0.01 -0.04 2.34 2.33 2ahqA13 SER 12 H 0.02 -0.04 0.15 -0.55 8.46 8.05 2ahqA13 SER 12 HA -0.00 0.10 0.41 -0.75 4.49 4.24 2ahqA13 SER 12 HB2 0.01 -0.12 0.26 -0.04 3.95 4.05 2ahqA13 SER 12 HB3 0.01 -0.05 0.20 -0.04 3.93 4.05 2ahqA13 ALA 13 H 0.01 -0.06 0.21 -0.55 8.40 8.01 2ahqA13 ALA 13 HA -0.05 0.02 0.35 -0.75 4.34 3.91 2ahqA13 ALA 13 HB3 0.06 -0.08 0.15 -0.04 1.41 1.49 2ahqA13 GLU 14 H 0.02 0.01 0.12 -0.55 8.60 8.20 2ahqA13 GLU 14 HA 0.03 0.21 0.39 -0.75 4.29 4.16 2ahqA13 GLU 14 HB2 0.03 0.01 0.10 -0.04 2.09 2.18 2ahqA13 GLU 14 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 2ahqA13 GLU 14 HG2 0.07 -0.11 -0.30 -0.04 2.34 1.95 2ahqA13 GLU 14 HG3 0.04 0.01 -0.39 -0.04 2.34 1.97 2ahqA13 GLY 15 H 0.03 0.13 0.07 -0.55 8.43 8.12 2ahqA13 GLY 15 HA2 0.03 0.13 0.37 -0.51 4.01 4.04 2ahqA13 GLY 15 HA3 0.02 -0.01 0.37 -0.51 4.01 3.88 2ahqA13 LEU 16 H 0.06 0.88 0.01 -0.55 8.37 8.77 2ahqA13 LEU 16 HA 0.04 0.05 0.51 -0.75 4.35 4.20 2ahqA13 LEU 16 HB2 0.06 -0.07 -0.04 -0.04 1.64 1.56 2ahqA13 LEU 16 HB3 0.09 -0.02 -0.07 -0.04 1.64 1.60 2ahqA13 LEU 16 HG 0.12 0.24 -0.04 -0.04 1.64 1.91 2ahqA13 LEU 16 HD13 0.07 -0.00 -0.14 -0.04 0.93 0.82 2ahqA13 LEU 16 HD23 0.21 -0.01 -0.10 -0.04 0.89 0.95 2ahqA13 THR 17 H 0.03 0.07 0.17 -0.55 8.28 8.01 2ahqA13 THR 17 HA 0.03 0.26 0.69 -0.75 4.39 4.61 2ahqA13 THR 17 HB 0.01 -0.10 0.12 -0.04 4.32 4.31 2ahqA13 THR 17 HG23 0.01 0.07 0.00 -0.04 1.22 1.26 2ahqA13 GLN 18 H 0.03 0.24 0.18 -0.55 8.47 8.37 2ahqA13 GLN 18 HA 0.09 0.14 0.36 -0.75 4.36 4.21 2ahqA13 GLN 18 HB2 0.02 0.05 0.08 -0.04 2.15 2.26 2ahqA13 GLN 18 HB3 0.04 0.07 0.15 -0.04 2.02 2.24 2ahqA13 GLN 18 HG2 0.00 -0.15 0.13 -0.04 2.40 2.35 2ahqA13 GLN 18 HG3 -0.02 0.05 -0.13 -0.04 2.39 2.24 2ahqA13 GLN 18 HE21 0.01 -0.03 0.07 -0.04 6.97 6.98 2ahqA13 GLN 18 HE22 0.00 0.05 0.03 -0.04 7.69 7.72 2ahqA13 GLY 19 H 0.01 0.06 -0.29 -0.55 8.43 7.66 2ahqA13 GLY 19 HA2 -0.03 0.14 0.47 -0.51 4.01 4.07 2ahqA13 GLY 19 HA3 -0.01 0.09 0.25 -0.51 4.01 3.82 2ahqA13 GLU 20 H 0.02 0.11 -0.26 -0.55 8.60 7.92 2ahqA13 GLU 20 HA 0.01 0.09 0.43 -0.75 4.29 4.07 2ahqA13 GLU 20 HB2 0.03 -0.02 0.21 -0.04 2.09 2.27 2ahqA13 GLU 20 HB3 0.03 0.06 -0.03 -0.04 1.99 2.00 2ahqA13 GLU 20 HG2 0.02 0.06 0.04 -0.04 2.34 2.41 2ahqA13 GLU 20 HG3 0.01 -0.05 0.04 -0.04 2.34 2.31 2ahqA13 LEU 21 H 0.06 0.49 -0.20 -0.55 8.37 8.17 2ahqA13 LEU 21 HA -0.11 0.05 0.36 -0.75 4.35 3.90 2ahqA13 LEU 21 HB2 0.10 0.06 0.03 -0.04 1.64 1.79 2ahqA13 LEU 21 HB3 0.37 0.05 0.01 -0.04 1.64 2.03 2ahqA13 LEU 21 HG -0.15 0.01 -0.03 -0.04 1.64 1.43 2ahqA13 LEU 21 HD13 -0.32 -0.05 -0.01 -0.04 0.93 0.51 2ahqA13 LEU 21 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 2ahqA13 MET 22 H 0.10 0.32 -0.36 -0.55 8.47 7.99 2ahqA13 MET 22 HA 0.22 0.02 0.36 -0.75 4.52 4.36 2ahqA13 MET 22 HB2 -0.15 0.03 0.14 -0.04 2.15 2.12 2ahqA13 MET 22 HB3 -0.03 0.22 0.20 -0.04 2.03 2.38 2ahqA13 MET 22 HG2 -0.09 0.03 -0.01 -0.04 2.63 2.52 2ahqA13 MET 22 HG3 -0.03 0.01 -0.24 -0.04 2.56 2.26 2ahqA13 MET 22 HE3 -0.41 -0.00 0.03 -0.04 2.10 1.68 2ahqA13 LYS 23 H 0.00 0.42 -0.08 -0.55 8.42 8.21 2ahqA13 LYS 23 HA -0.00 0.04 0.39 -0.75 4.32 3.99 2ahqA13 LYS 23 HB2 -0.01 0.07 0.12 -0.04 1.87 2.01 2ahqA13 LYS 23 HB3 -0.00 -0.00 0.04 -0.04 1.79 1.78 2ahqA13 LYS 23 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 2ahqA13 LYS 23 HG3 -0.01 0.03 0.07 -0.04 1.46 1.51 2ahqA13 LYS 23 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 2ahqA13 LYS 23 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2ahqA13 LYS 23 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 2ahqA13 LYS 23 HE3 -0.00 -0.01 -0.09 -0.04 2.99 2.85 2ahqA13 LEU 24 H -0.06 0.37 -0.55 -0.55 8.37 7.58 2ahqA13 LEU 24 HA -0.12 0.03 0.43 -0.75 4.35 3.94 2ahqA13 LEU 24 HB2 -0.31 0.08 0.24 -0.04 1.64 1.61 2ahqA13 LEU 24 HB3 -0.83 -0.06 -0.01 -0.04 1.64 0.70 2ahqA13 LEU 24 HG -0.08 0.02 -0.02 -0.04 1.64 1.51 2ahqA13 LEU 24 HD13 -0.07 -0.05 -0.24 -0.04 0.93 0.52 2ahqA13 LEU 24 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 2ahqA13 ILE 25 H -0.06 0.67 -0.01 -0.55 8.25 8.29 2ahqA13 ILE 25 HA -0.10 -0.00 0.46 -0.75 4.18 3.79 2ahqA13 ILE 25 HB 0.12 0.14 0.19 -0.04 1.89 2.29 2ahqA13 ILE 25 HG12 -0.13 -0.08 -0.01 -0.04 1.49 1.23 2ahqA13 ILE 25 HG13 -0.23 0.05 -0.01 -0.04 1.21 0.98 2ahqA13 ILE 25 HG23 0.07 -0.03 -0.15 -0.04 0.93 0.78 2ahqA13 ILE 25 HD13 -0.38 -0.03 -0.07 -0.04 0.88 0.36 2ahqA13 LYS 26 H 0.02 0.69 -0.04 -0.55 8.42 8.54 2ahqA13 LYS 26 HA 0.04 0.03 0.38 -0.75 4.32 4.02 2ahqA13 LYS 26 HB2 0.02 0.05 0.04 -0.04 1.87 1.93 2ahqA13 LYS 26 HB3 0.01 0.02 0.03 -0.04 1.79 1.81 2ahqA13 LYS 26 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 2ahqA13 LYS 26 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 2ahqA13 LYS 26 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.55 2ahqA13 LYS 26 HD3 0.01 0.03 -0.33 -0.04 1.68 1.35 2ahqA13 LYS 26 HE2 0.01 0.02 -0.12 -0.04 2.99 2.86 2ahqA13 LYS 26 HE3 0.01 0.01 -0.07 -0.04 2.99 2.89 2ahqA13 GLU 27 H -0.00 0.68 -0.27 -0.55 8.60 8.45 2ahqA13 GLU 27 HA 0.02 -0.01 0.32 -0.75 4.29 3.87 2ahqA13 GLU 27 HB2 -0.02 0.11 0.26 -0.04 2.09 2.41 2ahqA13 GLU 27 HB3 0.02 -0.07 -0.03 -0.04 1.99 1.88 2ahqA13 GLU 27 HG2 0.01 -0.07 0.05 -0.04 2.34 2.30 2ahqA13 GLU 27 HG3 0.00 0.02 -0.03 -0.04 2.34 2.29 2ahqA13 ILE 28 H 0.02 0.35 -0.52 -0.55 8.25 7.56 2ahqA13 ILE 28 HA 0.10 0.05 0.47 -0.75 4.18 4.03 2ahqA13 ILE 28 HB 0.01 0.22 0.20 -0.04 1.89 2.28 2ahqA13 ILE 28 HG12 -0.06 -0.07 0.02 -0.04 1.49 1.35 2ahqA13 ILE 28 HG13 0.03 -0.01 0.01 -0.04 1.21 1.20 2ahqA13 ILE 28 HG23 -0.08 -0.04 -0.11 -0.04 0.93 0.66 2ahqA13 ILE 28 HD13 -0.01 0.05 -0.00 -0.04 0.88 0.87 2ahqA13 VAL 29 H 0.12 0.38 -0.21 -0.55 8.24 7.98 2ahqA13 VAL 29 HA 0.16 -0.06 0.55 -0.75 4.13 4.03 2ahqA13 VAL 29 HB 0.05 0.10 0.12 -0.04 2.12 2.34 2ahqA13 VAL 29 HG13 0.01 -0.05 0.10 -0.04 0.97 0.98 2ahqA13 VAL 29 HG23 0.12 -0.01 0.05 -0.04 0.95 1.07 2ahqA13 GLU 30 H 0.10 0.29 -1.22 -0.55 8.60 7.22 2ahqA13 GLU 30 HA 0.02 0.03 0.40 -0.75 4.29 3.98 2ahqA13 GLU 30 HB2 0.06 0.17 0.14 -0.04 2.09 2.42 2ahqA13 GLU 30 HB3 0.03 -0.11 0.03 -0.04 1.99 1.90 2ahqA13 GLU 30 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 2ahqA13 GLU 30 HG3 0.03 -0.03 0.17 -0.04 2.34 2.47 2ahqA13 ASN 31 H 0.02 0.23 -0.31 -0.55 8.53 7.92 2ahqA13 ASN 31 HA -0.05 0.14 0.64 -0.75 4.76 4.73 2ahqA13 ASN 31 HB2 -0.02 -0.01 0.19 -0.04 2.88 3.00 2ahqA13 ASN 31 HB3 0.00 0.03 -0.10 -0.04 2.79 2.69 2ahqA13 ASN 31 HD21 0.03 0.01 0.13 -0.04 7.03 7.16 2ahqA13 ASN 31 HD22 0.11 -0.04 0.04 -0.04 7.74 7.81 2ahqA13 GLU 32 H -0.22 0.21 -0.16 -0.55 8.60 7.88 2ahqA13 GLU 32 HA -1.55 0.12 0.38 -0.75 4.29 2.49 2ahqA13 GLU 32 HB2 -0.51 -0.33 0.34 -0.04 2.09 1.55 2ahqA13 GLU 32 HB3 -0.38 0.06 0.20 -0.04 1.99 1.83 2ahqA13 GLU 32 HG2 -0.13 0.14 0.01 -0.04 2.34 2.32 2ahqA13 GLU 32 HG3 -0.18 0.03 -0.29 -0.04 2.34 1.86 2ahqA13 ASP 33 H -0.29 0.12 0.16 -0.55 8.40 7.84 2ahqA13 ASP 33 HA -0.11 0.17 0.54 -0.75 4.63 4.47 2ahqA13 ASP 33 HB2 -0.11 0.16 -0.29 -0.04 2.71 2.43 2ahqA13 ASP 33 HB3 -0.04 -0.23 -0.32 -0.04 2.70 2.06 2ahqA13 LYS 34 H -0.04 0.19 0.10 -0.55 8.42 8.11 2ahqA13 LYS 34 HA -0.03 0.16 0.59 -0.75 4.32 4.28 2ahqA13 LYS 34 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 2ahqA13 LYS 34 HB3 -0.01 0.06 0.01 -0.04 1.79 1.80 2ahqA13 LYS 34 HG2 -0.03 -0.03 -0.06 -0.04 1.46 1.29 2ahqA13 LYS 34 HG3 -0.02 0.04 0.01 -0.04 1.46 1.45 2ahqA13 LYS 34 HD2 -0.02 0.00 0.05 -0.04 1.69 1.69 2ahqA13 LYS 34 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2ahqA13 LYS 34 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2ahqA13 LYS 34 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 2ahqA13 ARG 35 H -0.01 0.08 0.04 -0.55 8.46 8.01 2ahqA13 ARG 35 HA -0.00 0.14 0.46 -0.75 4.34 4.18 2ahqA13 ARG 35 HB2 -0.00 -0.02 0.10 -0.04 1.90 1.93 2ahqA13 ARG 35 HB3 0.00 0.02 -0.01 -0.04 1.80 1.78 2ahqA13 ARG 35 HG2 0.01 0.03 0.12 -0.04 1.67 1.78 2ahqA13 ARG 35 HG3 0.00 0.01 0.11 -0.04 1.67 1.76 2ahqA13 ARG 35 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 2ahqA13 ARG 35 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2ahqA13 LYS 36 H -0.01 -0.09 -1.19 -0.55 8.42 6.57 2ahqA13 LYS 36 HA 0.03 0.12 0.38 -0.75 4.32 4.10 2ahqA13 LYS 36 HB2 0.03 -0.09 -0.39 -0.04 1.87 1.38 2ahqA13 LYS 36 HB3 0.07 -0.02 0.08 -0.04 1.79 1.88 2ahqA13 LYS 36 HG2 0.03 0.19 0.25 -0.04 1.46 1.89 2ahqA13 LYS 36 HG3 0.04 -0.04 0.00 -0.04 1.46 1.41 2ahqA13 LYS 36 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.66 2ahqA13 LYS 36 HD3 0.09 0.01 -0.06 -0.04 1.68 1.68 2ahqA13 LYS 36 HE2 0.03 0.06 0.04 -0.04 2.99 3.08 2ahqA13 LYS 36 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 2ahqA13 PRO 37 HA -0.12 -0.20 0.75 -0.51 4.44 4.35 2ahqA13 PRO 37 HB2 0.01 -0.10 0.02 -0.04 2.28 2.17 2ahqA13 PRO 37 HB3 -0.04 0.10 0.20 -0.04 2.02 2.24 2ahqA13 PRO 37 HG2 0.02 -0.10 0.09 -0.04 2.03 2.00 2ahqA13 PRO 37 HG3 -0.00 0.11 0.17 -0.04 2.03 2.27 2ahqA13 PRO 37 HD2 0.03 0.03 0.09 -0.04 3.68 3.78 2ahqA13 PRO 37 HD3 0.00 0.33 -0.15 -0.04 3.65 3.79 2ahqA13 TYR 38 H -0.02 0.14 0.17 -0.55 8.29 8.02 2ahqA13 TYR 38 HA 0.01 0.12 0.64 -0.75 4.56 4.57 2ahqA13 TYR 38 HB2 0.01 0.01 0.19 -0.04 3.06 3.22 2ahqA13 TYR 38 HB3 0.01 -0.02 0.14 -0.04 2.98 3.06 2ahqA13 TYR 38 HD2 0.01 -0.02 -0.49 -0.04 7.15 6.60 2ahqA13 TYR 38 HE2 0.01 0.12 -0.02 -0.04 6.85 6.93 2ahqA13 SER 39 H 0.10 0.47 -0.23 -0.55 8.46 8.26 2ahqA13 SER 39 HA 0.06 0.16 0.39 -0.75 4.49 4.34 2ahqA13 SER 39 HB2 0.03 -0.15 0.09 -0.04 3.95 3.88 2ahqA13 SER 39 HB3 0.04 0.12 0.11 -0.04 3.93 4.15 2ahqA13 ASP 40 H 0.03 0.22 0.15 -0.55 8.40 8.26 2ahqA13 ASP 40 HA 0.02 0.12 0.28 -0.75 4.63 4.30 2ahqA13 ASP 40 HB2 0.01 -0.02 -0.11 -0.04 2.71 2.55 2ahqA13 ASP 40 HB3 0.03 0.12 0.00 -0.04 2.70 2.81 2ahqA13 GLN 41 H 0.02 0.02 -0.58 -0.55 8.47 7.39 2ahqA13 GLN 41 HA 0.00 0.05 0.37 -0.75 4.36 4.04 2ahqA13 GLN 41 HB2 0.01 0.03 0.04 -0.04 2.15 2.19 2ahqA13 GLN 41 HB3 0.02 -0.04 0.04 -0.04 2.02 1.99 2ahqA13 GLN 41 HG2 0.02 0.05 -0.07 -0.04 2.40 2.36 2ahqA13 GLN 41 HG3 0.02 0.03 -0.29 -0.04 2.39 2.11 2ahqA13 GLN 41 HE21 0.01 0.04 -0.17 -0.04 6.97 6.80 2ahqA13 GLN 41 HE22 0.00 0.01 -0.07 -0.04 7.69 7.59 2ahqA13 GLU 42 H 0.03 0.18 -0.15 -0.55 8.60 8.11 2ahqA13 GLU 42 HA -0.01 0.09 0.41 -0.75 4.29 4.01 2ahqA13 GLU 42 HB2 0.08 0.07 0.18 -0.04 2.09 2.38 2ahqA13 GLU 42 HB3 0.06 -0.09 0.07 -0.04 1.99 1.99 2ahqA13 GLU 42 HG2 0.02 0.10 -0.07 -0.04 2.34 2.36 2ahqA13 GLU 42 HG3 -0.34 0.01 -0.15 -0.04 2.34 1.82 2ahqA13 ILE 43 H 0.00 0.45 -0.16 -0.55 8.25 7.99 2ahqA13 ILE 43 HA -0.07 0.05 0.31 -0.75 4.18 3.71 2ahqA13 ILE 43 HB 0.00 0.11 -0.03 -0.04 1.89 1.93 2ahqA13 ILE 43 HG12 -0.03 -0.04 0.08 -0.04 1.49 1.46 2ahqA13 ILE 43 HG13 -0.05 -0.06 0.07 -0.04 1.21 1.14 2ahqA13 ILE 43 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 2ahqA13 ILE 43 HD13 0.09 0.06 0.02 -0.04 0.88 1.00 2ahqA13 ALA 44 H -0.02 0.48 -0.56 -0.55 8.40 7.76 2ahqA13 ALA 44 HA -0.04 -0.14 0.34 -0.75 4.34 3.75 2ahqA13 ALA 44 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 2ahqA13 ASN 45 H -0.02 0.56 -0.11 -0.55 8.53 8.41 2ahqA13 ASN 45 HA -0.01 -0.03 0.44 -0.75 4.76 4.40 2ahqA13 ASN 45 HB2 -0.03 0.14 0.29 -0.04 2.88 3.24 2ahqA13 ASN 45 HB3 -0.02 -0.05 -0.02 -0.04 2.79 2.65 2ahqA13 ASN 45 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 2ahqA13 ASN 45 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 2ahqA13 ILE 46 H -0.04 0.66 -0.15 -0.55 8.25 8.17 2ahqA13 ILE 46 HA -0.04 0.04 0.37 -0.75 4.18 3.81 2ahqA13 ILE 46 HB -0.04 0.13 0.17 -0.04 1.89 2.11 2ahqA13 ILE 46 HG12 -0.13 0.00 -0.03 -0.04 1.49 1.29 2ahqA13 ILE 46 HG13 -0.16 0.02 -0.20 -0.04 1.21 0.83 2ahqA13 ILE 46 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.83 2ahqA13 ILE 46 HD13 -0.32 -0.00 -0.06 -0.04 0.88 0.46 2ahqA13 LEU 47 H 0.02 0.60 -0.18 -0.55 8.37 8.27 2ahqA13 LEU 47 HA 0.16 -0.02 0.39 -0.75 4.35 4.13 2ahqA13 LEU 47 HB2 0.11 -0.32 0.10 -0.04 1.64 1.48 2ahqA13 LEU 47 HB3 0.04 0.16 0.13 -0.04 1.64 1.92 2ahqA13 LEU 47 HG 0.00 0.25 -0.03 -0.04 1.64 1.83 2ahqA13 LEU 47 HD13 0.01 -0.06 -0.23 -0.04 0.93 0.61 2ahqA13 LEU 47 HD23 -0.02 -0.04 -0.06 -0.04 0.89 0.72 2ahqA13 LYS 48 H -0.00 0.39 -0.57 -0.55 8.42 7.68 2ahqA13 LYS 48 HA -0.02 -0.04 0.29 -0.75 4.32 3.81 2ahqA13 LYS 48 HB2 -0.01 -0.07 0.15 -0.04 1.87 1.90 2ahqA13 LYS 48 HB3 -0.02 0.23 0.09 -0.04 1.79 2.05 2ahqA13 LYS 48 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 2ahqA13 LYS 48 HG3 -0.01 -0.07 0.03 -0.04 1.46 1.37 2ahqA13 LYS 48 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 2ahqA13 LYS 48 HD3 -0.02 0.04 -0.08 -0.04 1.68 1.59 2ahqA13 LYS 48 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2ahqA13 LYS 48 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2ahqA13 GLU 49 H -0.02 0.65 -0.40 -0.55 8.60 8.28 2ahqA13 GLU 49 HA -0.04 -0.02 0.30 -0.75 4.29 3.78 2ahqA13 GLU 49 HB2 -0.07 0.02 0.10 -0.04 2.09 2.10 2ahqA13 GLU 49 HB3 -0.07 -0.07 0.03 -0.04 1.99 1.83 2ahqA13 GLU 49 HG2 -0.03 -0.05 0.12 -0.04 2.34 2.33 2ahqA13 GLU 49 HG3 -0.02 -0.02 0.17 -0.04 2.34 2.43 2ahqA13 LYS 50 H -0.07 0.21 -0.58 -0.55 8.42 7.43 2ahqA13 LYS 50 HA -0.06 0.10 0.49 -0.75 4.32 4.10 2ahqA13 LYS 50 HB2 -0.12 0.07 -0.38 -0.04 1.87 1.40 2ahqA13 LYS 50 HB3 -0.18 -0.08 -0.13 -0.04 1.79 1.36 2ahqA13 LYS 50 HG2 -0.06 0.03 0.16 -0.04 1.46 1.54 2ahqA13 LYS 50 HG3 -0.08 -0.04 0.02 -0.04 1.46 1.32 2ahqA13 LYS 50 HD2 -0.08 0.01 -0.23 -0.04 1.69 1.35 2ahqA13 LYS 50 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 2ahqA13 LYS 50 HE2 -0.06 0.04 -0.09 -0.04 2.99 2.84 2ahqA13 LYS 50 HE3 -0.10 -0.03 -0.06 -0.04 2.99 2.77 2ahqA13 GLY 51 H -0.11 0.15 0.15 -0.55 8.43 8.07 2ahqA13 GLY 51 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.81 2ahqA13 GLY 51 HA3 -0.03 0.19 0.97 -0.51 4.01 4.63 2ahqA13 PHE 52 H 0.11 0.16 0.19 -0.55 8.34 8.24 2ahqA13 PHE 52 HA -0.02 0.19 0.64 -0.75 4.62 4.67 2ahqA13 PHE 52 HB2 -0.05 -0.05 0.16 -0.04 3.15 3.17 2ahqA13 PHE 52 HB3 -0.06 0.01 0.12 -0.04 3.06 3.08 2ahqA13 PHE 52 HD2 -0.03 -0.00 -0.02 -0.04 7.28 7.19 2ahqA13 PHE 52 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.29 2ahqA13 PHE 52 HZ -0.01 0.03 -0.04 -0.04 7.32 7.27 2ahqA13 LYS 53 H 0.06 0.10 -0.74 -0.55 8.42 7.28 2ahqA13 LYS 53 HA 0.03 0.03 0.30 -0.75 4.32 3.93 2ahqA13 LYS 53 HB2 0.07 0.01 -0.14 -0.04 1.87 1.77 2ahqA13 LYS 53 HB3 0.06 0.09 0.11 -0.04 1.79 2.02 2ahqA13 LYS 53 HG2 0.03 -0.02 0.08 -0.04 1.46 1.51 2ahqA13 LYS 53 HG3 0.03 -0.04 0.07 -0.04 1.46 1.48 2ahqA13 LYS 53 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2ahqA13 LYS 53 HD3 0.04 0.13 -0.06 -0.04 1.68 1.75 2ahqA13 LYS 53 HE2 0.05 0.10 -0.02 -0.04 2.99 3.08 2ahqA13 LYS 53 HE3 0.04 -0.06 0.02 -0.04 2.99 2.96 2ahqA13 VAL 54 H 0.01 -0.04 -0.23 -0.55 8.24 7.44 2ahqA13 VAL 54 HA -0.11 0.26 0.84 -0.75 4.13 4.37 2ahqA13 VAL 54 HB -0.07 -0.02 0.02 -0.04 2.12 2.02 2ahqA13 VAL 54 HG13 -0.33 0.01 -0.00 -0.04 0.97 0.60 2ahqA13 VAL 54 HG23 -0.03 0.01 -0.33 -0.04 0.95 0.56 2ahqA13 ALA 55 H -0.09 0.16 0.12 -0.55 8.40 8.05 2ahqA13 ALA 55 HA -0.02 0.14 0.37 -0.75 4.34 4.07 2ahqA13 ALA 55 HB3 -0.01 0.04 0.03 -0.04 1.41 1.44 2ahqA13 ARG 56 H -0.01 0.28 0.15 -0.55 8.46 8.33 2ahqA13 ARG 56 HA -0.01 0.10 0.35 -0.75 4.34 4.02 2ahqA13 ARG 56 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.97 2ahqA13 ARG 56 HB3 0.00 0.07 -0.00 -0.04 1.80 1.83 2ahqA13 ARG 56 HG2 -0.00 0.04 0.05 -0.04 1.67 1.72 2ahqA13 ARG 56 HG3 -0.01 -0.02 0.12 -0.04 1.67 1.72 2ahqA13 ARG 56 HD2 -0.00 0.06 0.02 -0.04 3.22 3.26 2ahqA13 ARG 56 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 2ahqA13 ARG 57 H 0.00 0.11 -0.23 -0.55 8.46 7.79 2ahqA13 ARG 57 HA 0.02 0.11 0.37 -0.75 4.34 4.09 2ahqA13 ARG 57 HB2 0.02 0.07 -0.01 -0.04 1.90 1.94 2ahqA13 ARG 57 HB3 0.01 0.04 0.06 -0.04 1.80 1.87 2ahqA13 ARG 57 HG2 0.00 -0.27 -0.07 -0.04 1.67 1.29 2ahqA13 ARG 57 HG3 0.01 0.09 -0.09 -0.04 1.67 1.64 2ahqA13 ARG 57 HD2 0.00 -0.10 0.02 -0.04 3.22 3.11 2ahqA13 ARG 57 HD3 0.00 0.05 -0.01 -0.04 3.22 3.22 2ahqA13 THR 58 H -0.01 0.06 -0.33 -0.55 8.28 7.45 2ahqA13 THR 58 HA 0.07 0.11 0.52 -0.75 4.39 4.34 2ahqA13 THR 58 HB -0.07 -0.09 0.09 -0.04 4.32 4.20 2ahqA13 THR 58 HG23 -0.22 0.04 -0.06 -0.04 1.22 0.95 2ahqA13 VAL 59 H -0.06 0.84 0.12 -0.55 8.24 8.59 2ahqA13 VAL 59 HA -0.11 0.03 0.38 -0.75 4.13 3.68 2ahqA13 VAL 59 HB -0.02 0.07 0.04 -0.04 2.12 2.18 2ahqA13 VAL 59 HG13 -0.03 0.03 0.05 -0.04 0.97 0.99 2ahqA13 VAL 59 HG23 -0.08 -0.07 -0.20 -0.04 0.95 0.56 2ahqA13 ALA 60 H 0.02 0.55 -0.38 -0.55 8.40 8.05 2ahqA13 ALA 60 HA 0.04 -0.04 0.39 -0.75 4.34 3.98 2ahqA13 ALA 60 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 2ahqA13 LYS 61 H 0.10 0.37 -0.22 -0.55 8.42 8.12 2ahqA13 LYS 61 HA 0.05 0.04 0.46 -0.75 4.32 4.12 2ahqA13 LYS 61 HB2 0.11 0.10 0.24 -0.04 1.87 2.28 2ahqA13 LYS 61 HB3 0.17 -0.00 0.07 -0.04 1.79 1.99 2ahqA13 LYS 61 HG2 0.01 -0.02 0.02 -0.04 1.46 1.44 2ahqA13 LYS 61 HG3 0.03 -0.01 0.08 -0.04 1.46 1.52 2ahqA13 LYS 61 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2ahqA13 LYS 61 HD3 0.05 0.03 0.04 -0.04 1.68 1.75 2ahqA13 LYS 61 HE2 0.08 -0.01 0.02 -0.04 2.99 3.04 2ahqA13 LYS 61 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 2ahqA13 TYR 62 H 0.40 0.48 -0.07 -0.55 8.29 8.55 2ahqA13 TYR 62 HA -0.01 0.04 0.46 -0.75 4.56 4.30 2ahqA13 TYR 62 HB2 -0.01 0.04 0.20 -0.04 3.06 3.25 2ahqA13 TYR 62 HB3 -0.02 -0.01 -0.03 -0.04 2.98 2.88 2ahqA13 TYR 62 HD2 -0.03 0.11 -0.00 -0.04 7.15 7.19 2ahqA13 TYR 62 HE2 -0.03 -0.08 -0.27 -0.04 6.85 6.43 2ahqA13 ARG 63 H 0.13 1.00 -0.00 -0.55 8.46 9.03 2ahqA13 ARG 63 HA 0.07 -0.05 0.39 -0.75 4.34 3.99 2ahqA13 ARG 63 HB2 0.05 0.08 0.18 -0.04 1.90 2.17 2ahqA13 ARG 63 HB3 0.04 0.15 0.08 -0.04 1.80 2.03 2ahqA13 ARG 63 HG2 0.04 -0.10 0.15 -0.04 1.67 1.73 2ahqA13 ARG 63 HG3 0.03 -0.13 0.08 -0.04 1.67 1.62 2ahqA13 ARG 63 HD2 0.02 0.09 -0.14 -0.04 3.22 3.15 2ahqA13 ARG 63 HD3 0.03 0.04 -0.07 -0.04 3.22 3.17 2ahqA13 GLU 64 H 0.04 0.35 -0.48 -0.55 8.60 7.96 2ahqA13 GLU 64 HA 0.01 0.05 0.41 -0.75 4.29 4.00 2ahqA13 GLU 64 HB2 0.01 -0.02 0.09 -0.04 2.09 2.12 2ahqA13 GLU 64 HB3 -0.00 0.14 0.08 -0.04 1.99 2.17 2ahqA13 GLU 64 HG2 -0.00 0.02 0.07 -0.04 2.34 2.39 2ahqA13 GLU 64 HG3 0.00 -0.05 0.02 -0.04 2.34 2.27 2ahqA13 MET 65 H -0.01 0.22 -0.16 -0.55 8.47 7.98 2ahqA13 MET 65 HA -0.04 0.02 0.44 -0.75 4.52 4.19 2ahqA13 MET 65 HB2 -0.11 0.02 0.29 -0.04 2.15 2.31 2ahqA13 MET 65 HB3 -0.11 -0.07 0.01 -0.04 2.03 1.82 2ahqA13 MET 65 HG2 -0.22 -0.08 0.03 -0.04 2.63 2.32 2ahqA13 MET 65 HG3 -0.10 -0.00 0.07 -0.04 2.56 2.49 2ahqA13 MET 65 HE3 -0.31 -0.08 -0.26 -0.04 2.10 1.41 2ahqA13 LEU 66 H 0.02 0.30 -0.34 -0.55 8.37 7.80 2ahqA13 LEU 66 HA 0.00 0.12 0.60 -0.75 4.35 4.32 2ahqA13 LEU 66 HB2 0.02 -0.02 0.00 -0.04 1.64 1.60 2ahqA13 LEU 66 HB3 0.00 0.04 -0.24 -0.04 1.64 1.41 2ahqA13 LEU 66 HG 0.05 0.08 -0.12 -0.04 1.64 1.60 2ahqA13 LEU 66 HD13 0.05 0.02 -0.15 -0.04 0.93 0.80 2ahqA13 LEU 66 HD23 0.08 -0.06 -0.19 -0.04 0.89 0.68 2ahqA13 GLY 67 H 0.05 0.05 0.01 -0.55 8.43 7.99 2ahqA13 GLY 67 HA2 0.04 -0.10 0.37 -0.51 4.01 3.81 2ahqA13 GLY 67 HA3 0.03 0.23 0.73 -0.51 4.01 4.49