============================================================================= 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 -20.992 34.865 21.600 -99.200 -91.000 PHE 7 1.000 -10.006 25.930 8.365 -99.200 -91.000 PHE 8 1.000 -16.544 19.676 8.142 -99.200 -91.000 TYR 38 0.840 -0.477 -6.671 7.971 -99.200 -91.000 PHE 52 1.000 -3.375 3.223 1.336 -99.200 -91.000 TYR 62 0.840 5.194 1.095 -3.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ahqA9 THR 1 HA -0.05 -0.05 0.16 -0.75 4.39 3.70 2ahqA9 THR 1 HB 0.10 -0.01 0.07 -0.04 4.32 4.44 2ahqA9 THR 1 HG23 0.04 -0.01 0.08 -0.04 1.22 1.29 2ahqA9 TYR 2 H -0.34 0.33 0.19 -0.55 8.29 7.92 2ahqA9 TYR 2 HA 0.00 0.02 0.40 -0.75 4.56 4.22 2ahqA9 TYR 2 HB2 0.00 -0.05 0.18 -0.04 3.06 3.15 2ahqA9 TYR 2 HB3 0.00 0.22 -0.08 -0.04 2.98 3.07 2ahqA9 TYR 2 HD2 0.00 0.06 -0.37 -0.04 7.15 6.80 2ahqA9 TYR 2 HE2 -0.00 -0.03 -0.10 -0.04 6.85 6.68 2ahqA9 SER 3 H 0.23 0.22 0.21 -0.55 8.46 8.57 2ahqA9 SER 3 HA 0.09 0.22 0.80 -0.75 4.49 4.85 2ahqA9 SER 3 HB2 0.05 -0.03 -0.08 -0.04 3.95 3.85 2ahqA9 SER 3 HB3 0.05 -0.04 0.00 -0.04 3.93 3.91 2ahqA9 LEU 4 H 0.07 0.21 0.06 -0.55 8.37 8.16 2ahqA9 LEU 4 HA 0.05 0.00 0.55 -0.75 4.35 4.20 2ahqA9 LEU 4 HB2 0.12 0.03 -0.41 -0.04 1.64 1.33 2ahqA9 LEU 4 HB3 0.06 0.01 0.05 -0.04 1.64 1.72 2ahqA9 LEU 4 HG 0.02 -0.04 0.02 -0.04 1.64 1.60 2ahqA9 LEU 4 HD13 0.02 0.04 -0.00 -0.04 0.93 0.95 2ahqA9 LEU 4 HD23 -0.00 -0.00 0.13 -0.04 0.89 0.98 2ahqA9 ARG 5 H 0.04 0.09 0.11 -0.55 8.46 8.15 2ahqA9 ARG 5 HA 0.03 0.15 0.68 -0.75 4.34 4.45 2ahqA9 ARG 5 HB2 0.05 -0.04 0.13 -0.04 1.90 1.99 2ahqA9 ARG 5 HB3 0.08 0.10 0.09 -0.04 1.80 2.03 2ahqA9 ARG 5 HG2 0.04 0.07 0.13 -0.04 1.67 1.87 2ahqA9 ARG 5 HG3 0.03 0.02 0.13 -0.04 1.67 1.81 2ahqA9 ARG 5 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 2ahqA9 ARG 5 HD3 0.03 0.02 0.03 -0.04 3.22 3.25 2ahqA9 THR 6 H 0.05 0.20 0.21 -0.55 8.28 8.20 2ahqA9 THR 6 HA 0.06 0.14 0.63 -0.75 4.39 4.46 2ahqA9 THR 6 HB -0.07 -0.02 0.18 -0.04 4.32 4.38 2ahqA9 THR 6 HG23 -0.01 0.01 -0.28 -0.04 1.22 0.90 2ahqA9 PHE 7 H 0.02 0.24 0.21 -0.55 8.34 8.26 2ahqA9 PHE 7 HA 0.02 0.16 0.72 -0.75 4.62 4.76 2ahqA9 PHE 7 HB2 -0.03 -0.06 -0.17 -0.04 3.15 2.85 2ahqA9 PHE 7 HB3 -0.02 0.06 0.01 -0.04 3.06 3.07 2ahqA9 PHE 7 HD2 0.02 0.13 0.04 -0.04 7.28 7.42 2ahqA9 PHE 7 HE2 0.02 0.00 0.04 -0.04 7.38 7.40 2ahqA9 PHE 7 HZ 0.02 -0.01 0.03 -0.04 7.32 7.31 2ahqA9 PHE 8 H 0.20 0.28 0.21 -0.55 8.34 8.48 2ahqA9 PHE 8 HA 0.07 0.12 0.58 -0.75 4.62 4.64 2ahqA9 PHE 8 HB2 -0.08 -0.04 -0.21 -0.04 3.15 2.79 2ahqA9 PHE 8 HB3 -0.02 0.09 0.01 -0.04 3.06 3.10 2ahqA9 PHE 8 HD2 -0.01 -0.10 -0.01 -0.04 7.28 7.12 2ahqA9 PHE 8 HE2 -0.00 -0.01 0.00 -0.04 7.38 7.32 2ahqA9 PHE 8 HZ -0.00 -0.01 0.01 -0.04 7.32 7.28 2ahqA9 VAL 9 H 0.40 0.10 -0.00 -0.55 8.24 8.20 2ahqA9 VAL 9 HA 0.14 0.20 0.72 -0.75 4.13 4.44 2ahqA9 VAL 9 HB 0.13 0.11 -0.09 -0.04 2.12 2.23 2ahqA9 VAL 9 HG13 0.15 0.05 0.04 -0.04 0.97 1.16 2ahqA9 VAL 9 HG23 0.06 0.04 -0.06 -0.04 0.95 0.94 2ahqA9 ARG 10 H 0.06 0.08 0.11 -0.55 8.46 8.17 2ahqA9 ARG 10 HA -0.00 -0.00 0.43 -0.75 4.34 4.01 2ahqA9 ARG 10 HB2 -0.11 -0.12 -0.23 -0.04 1.90 1.40 2ahqA9 ARG 10 HB3 -0.07 0.21 0.48 -0.04 1.80 2.38 2ahqA9 ARG 10 HG2 -0.06 0.02 -0.06 -0.04 1.67 1.53 2ahqA9 ARG 10 HG3 -0.06 -0.02 0.03 -0.04 1.67 1.58 2ahqA9 ARG 10 HD2 -0.20 -0.02 -0.01 -0.04 3.22 2.95 2ahqA9 ARG 10 HD3 -0.11 0.01 -0.00 -0.04 3.22 3.08 2ahqA9 GLU 11 H -0.01 0.23 0.20 -0.55 8.60 8.48 2ahqA9 GLU 11 HA -0.02 0.17 0.58 -0.75 4.29 4.26 2ahqA9 GLU 11 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 2ahqA9 GLU 11 HB3 0.01 0.11 -0.29 -0.04 1.99 1.77 2ahqA9 GLU 11 HG2 0.01 -0.13 -0.04 -0.04 2.34 2.13 2ahqA9 GLU 11 HG3 -0.01 0.04 -0.26 -0.04 2.34 2.07 2ahqA9 SER 12 H -0.04 0.37 0.15 -0.55 8.46 8.39 2ahqA9 SER 12 HA -0.08 0.09 0.45 -0.75 4.49 4.20 2ahqA9 SER 12 HB2 -0.14 -0.09 0.18 -0.04 3.95 3.85 2ahqA9 SER 12 HB3 -0.08 0.12 -0.17 -0.04 3.93 3.76 2ahqA9 ALA 13 H -0.22 0.17 0.07 -0.55 8.40 7.87 2ahqA9 ALA 13 HA -0.09 0.02 0.35 -0.75 4.34 3.87 2ahqA9 ALA 13 HB3 -0.28 0.00 0.10 -0.04 1.41 1.19 2ahqA9 GLU 14 H -0.07 0.11 -0.03 -0.55 8.60 8.07 2ahqA9 GLU 14 HA -0.01 0.04 0.34 -0.75 4.29 3.90 2ahqA9 GLU 14 HB2 -0.04 -0.02 -0.07 -0.04 2.09 1.92 2ahqA9 GLU 14 HB3 -0.03 0.10 -0.10 -0.04 1.99 1.91 2ahqA9 GLU 14 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.25 2ahqA9 GLU 14 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.26 2ahqA9 GLY 15 H 0.01 0.02 -0.02 -0.55 8.43 7.90 2ahqA9 GLY 15 HA2 0.01 -0.02 0.29 -0.51 4.01 3.79 2ahqA9 GLY 15 HA3 0.00 0.25 0.84 -0.51 4.01 4.59 2ahqA9 LEU 16 H 0.01 -0.09 -0.20 -0.55 8.37 7.55 2ahqA9 LEU 16 HA 0.03 0.08 0.34 -0.75 4.35 4.05 2ahqA9 LEU 16 HB2 0.07 -0.03 0.00 -0.04 1.64 1.64 2ahqA9 LEU 16 HB3 0.03 0.09 0.06 -0.04 1.64 1.78 2ahqA9 LEU 16 HG 0.03 -0.14 0.04 -0.04 1.64 1.53 2ahqA9 LEU 16 HD13 0.09 0.00 -0.14 -0.04 0.93 0.84 2ahqA9 LEU 16 HD23 0.25 0.00 0.00 -0.04 0.89 1.10 2ahqA9 THR 17 H 0.04 0.07 0.20 -0.55 8.28 8.04 2ahqA9 THR 17 HA 0.05 0.28 0.72 -0.75 4.39 4.69 2ahqA9 THR 17 HB 0.04 -0.09 0.15 -0.04 4.32 4.38 2ahqA9 THR 17 HG23 0.02 0.07 0.05 -0.04 1.22 1.32 2ahqA9 GLN 18 H 0.06 0.25 0.18 -0.55 8.47 8.42 2ahqA9 GLN 18 HA 0.18 0.11 0.34 -0.75 4.36 4.23 2ahqA9 GLN 18 HB2 0.06 0.01 0.17 -0.04 2.15 2.35 2ahqA9 GLN 18 HB3 0.09 0.06 -0.04 -0.04 2.02 2.09 2ahqA9 GLN 18 HG2 -0.01 0.03 0.03 -0.04 2.40 2.41 2ahqA9 GLN 18 HG3 0.10 -0.01 0.06 -0.04 2.39 2.50 2ahqA9 GLN 18 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 2ahqA9 GLN 18 HE22 0.01 0.04 0.03 -0.04 7.69 7.72 2ahqA9 GLY 19 H 0.07 0.07 -0.27 -0.55 8.43 7.75 2ahqA9 GLY 19 HA2 0.08 0.15 0.46 -0.51 4.01 4.19 2ahqA9 GLY 19 HA3 0.05 0.10 0.25 -0.51 4.01 3.89 2ahqA9 GLU 20 H 0.05 0.07 -0.25 -0.55 8.60 7.92 2ahqA9 GLU 20 HA 0.01 0.11 0.43 -0.75 4.29 4.08 2ahqA9 GLU 20 HB2 0.05 -0.04 0.21 -0.04 2.09 2.27 2ahqA9 GLU 20 HB3 0.05 0.05 -0.01 -0.04 1.99 2.04 2ahqA9 GLU 20 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 2ahqA9 GLU 20 HG3 0.03 -0.05 0.07 -0.04 2.34 2.34 2ahqA9 LEU 21 H 0.04 0.52 -0.21 -0.55 8.37 8.18 2ahqA9 LEU 21 HA -0.04 0.04 0.33 -0.75 4.35 3.92 2ahqA9 LEU 21 HB2 0.10 0.09 -0.02 -0.04 1.64 1.77 2ahqA9 LEU 21 HB3 -0.09 0.08 -0.04 -0.04 1.64 1.55 2ahqA9 LEU 21 HG 0.15 -0.01 -0.12 -0.04 1.64 1.62 2ahqA9 LEU 21 HD13 -0.33 -0.02 -0.06 -0.04 0.93 0.47 2ahqA9 LEU 21 HD23 0.23 0.02 -0.14 -0.04 0.89 0.95 2ahqA9 MET 22 H -0.16 0.32 -0.39 -0.55 8.47 7.69 2ahqA9 MET 22 HA -0.67 0.02 0.34 -0.75 4.52 3.46 2ahqA9 MET 22 HB2 0.05 0.02 0.13 -0.04 2.15 2.30 2ahqA9 MET 22 HB3 -0.03 0.23 0.20 -0.04 2.03 2.38 2ahqA9 MET 22 HG2 -0.04 0.01 -0.22 -0.04 2.63 2.34 2ahqA9 MET 22 HG3 -0.06 -0.02 -0.07 -0.04 2.56 2.37 2ahqA9 MET 22 HE3 0.24 -0.01 -0.04 -0.04 2.10 2.25 2ahqA9 LYS 23 H -0.07 0.41 -0.07 -0.55 8.42 8.13 2ahqA9 LYS 23 HA -0.06 0.05 0.38 -0.75 4.32 3.94 2ahqA9 LYS 23 HB2 -0.02 0.06 0.15 -0.04 1.87 2.01 2ahqA9 LYS 23 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.76 2ahqA9 LYS 23 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 2ahqA9 LYS 23 HG3 -0.02 -0.00 0.07 -0.04 1.46 1.46 2ahqA9 LYS 23 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2ahqA9 LYS 23 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2ahqA9 LYS 23 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2ahqA9 LYS 23 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2ahqA9 LEU 24 H -0.10 0.46 -0.42 -0.55 8.37 7.77 2ahqA9 LEU 24 HA -0.03 0.04 0.43 -0.75 4.35 4.03 2ahqA9 LEU 24 HB2 -0.12 0.04 0.16 -0.04 1.64 1.68 2ahqA9 LEU 24 HB3 -0.03 -0.06 -0.00 -0.04 1.64 1.51 2ahqA9 LEU 24 HG 0.06 0.10 0.02 -0.04 1.64 1.78 2ahqA9 LEU 24 HD13 0.22 -0.09 -0.29 -0.04 0.93 0.73 2ahqA9 LEU 24 HD23 0.21 -0.01 -0.02 -0.04 0.89 1.03 2ahqA9 ILE 25 H -0.29 0.74 -0.05 -0.55 8.25 8.10 2ahqA9 ILE 25 HA -0.30 -0.03 0.46 -0.75 4.18 3.55 2ahqA9 ILE 25 HB -0.42 0.15 0.19 -0.04 1.89 1.77 2ahqA9 ILE 25 HG12 -0.27 -0.09 -0.04 -0.04 1.49 1.05 2ahqA9 ILE 25 HG13 -0.43 0.04 -0.05 -0.04 1.21 0.73 2ahqA9 ILE 25 HG23 -0.13 -0.01 -0.16 -0.04 0.93 0.59 2ahqA9 ILE 25 HD13 -0.33 -0.04 -0.10 -0.04 0.88 0.37 2ahqA9 LYS 26 H -0.14 0.76 -0.01 -0.55 8.42 8.47 2ahqA9 LYS 26 HA -0.05 0.05 0.39 -0.75 4.32 3.95 2ahqA9 LYS 26 HB2 -0.06 0.02 0.05 -0.04 1.87 1.84 2ahqA9 LYS 26 HB3 -0.05 0.03 0.07 -0.04 1.79 1.80 2ahqA9 LYS 26 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 2ahqA9 LYS 26 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.36 2ahqA9 LYS 26 HD2 -0.02 0.06 -0.44 -0.04 1.69 1.25 2ahqA9 LYS 26 HD3 -0.01 0.02 -0.13 -0.04 1.68 1.52 2ahqA9 LYS 26 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2ahqA9 LYS 26 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.87 2ahqA9 GLU 27 H -0.09 0.43 -0.46 -0.55 8.60 7.94 2ahqA9 GLU 27 HA -0.03 0.01 0.35 -0.75 4.29 3.87 2ahqA9 GLU 27 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.12 2ahqA9 GLU 27 HB3 -0.06 0.22 0.22 -0.04 1.99 2.32 2ahqA9 GLU 27 HG2 -0.04 -0.00 -0.17 -0.04 2.34 2.08 2ahqA9 GLU 27 HG3 -0.03 -0.04 -0.08 -0.04 2.34 2.15 2ahqA9 ILE 28 H -0.15 0.37 -0.32 -0.55 8.25 7.61 2ahqA9 ILE 28 HA -0.22 0.06 0.47 -0.75 4.18 3.72 2ahqA9 ILE 28 HB -0.27 0.19 0.20 -0.04 1.89 1.98 2ahqA9 ILE 28 HG12 -0.33 -0.08 0.02 -0.04 1.49 1.06 2ahqA9 ILE 28 HG13 -0.23 0.00 0.01 -0.04 1.21 0.95 2ahqA9 ILE 28 HG23 -0.92 -0.03 -0.09 -0.04 0.93 -0.15 2ahqA9 ILE 28 HD13 -0.25 0.02 0.04 -0.04 0.88 0.65 2ahqA9 VAL 29 H -0.05 0.38 -0.16 -0.55 8.24 7.86 2ahqA9 VAL 29 HA 0.32 -0.02 0.61 -0.75 4.13 4.28 2ahqA9 VAL 29 HB 0.03 0.07 0.09 -0.04 2.12 2.27 2ahqA9 VAL 29 HG13 0.09 -0.03 0.10 -0.04 0.97 1.09 2ahqA9 VAL 29 HG23 0.01 0.00 0.07 -0.04 0.95 0.99 2ahqA9 GLU 30 H 0.01 0.21 -1.01 -0.55 8.60 7.26 2ahqA9 GLU 30 HA 0.02 0.00 0.34 -0.75 4.29 3.90 2ahqA9 GLU 30 HB2 -0.00 -0.07 0.18 -0.04 2.09 2.15 2ahqA9 GLU 30 HB3 0.01 0.13 0.10 -0.04 1.99 2.20 2ahqA9 GLU 30 HG2 0.02 -0.04 -0.10 -0.04 2.34 2.18 2ahqA9 GLU 30 HG3 0.01 -0.03 0.10 -0.04 2.34 2.39 2ahqA9 ASN 31 H 0.11 0.17 -0.51 -0.55 8.53 7.76 2ahqA9 ASN 31 HA 0.04 0.14 0.51 -0.75 4.76 4.69 2ahqA9 ASN 31 HB2 0.03 -0.03 0.14 -0.04 2.88 2.98 2ahqA9 ASN 31 HB3 0.03 0.05 -0.20 -0.04 2.79 2.63 2ahqA9 ASN 31 HD21 0.05 -0.07 -0.22 -0.04 7.03 6.76 2ahqA9 ASN 31 HD22 0.07 -0.02 -0.07 -0.04 7.74 7.68 2ahqA9 GLU 32 H 0.11 0.19 -0.10 -0.55 8.60 8.26 2ahqA9 GLU 32 HA -0.10 0.07 0.34 -0.75 4.29 3.85 2ahqA9 GLU 32 HB2 -0.25 0.03 0.05 -0.04 2.09 1.88 2ahqA9 GLU 32 HB3 0.07 -0.05 0.06 -0.04 1.99 2.03 2ahqA9 GLU 32 HG2 0.07 0.14 0.13 -0.04 2.34 2.64 2ahqA9 GLU 32 HG3 0.00 -0.03 -0.01 -0.04 2.34 2.27 2ahqA9 ASP 33 H -0.56 0.41 0.31 -0.55 8.40 8.01 2ahqA9 ASP 33 HA -0.09 0.16 0.63 -0.75 4.63 4.57 2ahqA9 ASP 33 HB2 -0.22 0.13 0.25 -0.04 2.71 2.83 2ahqA9 ASP 33 HB3 -0.15 -0.37 -0.01 -0.04 2.70 2.13 2ahqA9 LYS 34 H -0.06 0.13 0.12 -0.55 8.42 8.05 2ahqA9 LYS 34 HA -0.05 0.16 0.38 -0.75 4.32 4.05 2ahqA9 LYS 34 HB2 -0.03 0.02 0.18 -0.04 1.87 1.99 2ahqA9 LYS 34 HB3 -0.03 -0.03 0.11 -0.04 1.79 1.79 2ahqA9 LYS 34 HG2 -0.03 0.03 0.02 -0.04 1.46 1.45 2ahqA9 LYS 34 HG3 -0.02 0.04 0.02 -0.04 1.46 1.46 2ahqA9 LYS 34 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 2ahqA9 LYS 34 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.62 2ahqA9 LYS 34 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 2ahqA9 LYS 34 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.94 2ahqA9 ARG 35 H -0.05 0.10 0.05 -0.55 8.46 8.01 2ahqA9 ARG 35 HA -0.04 0.13 0.45 -0.75 4.34 4.13 2ahqA9 ARG 35 HB2 -0.03 -0.03 0.11 -0.04 1.90 1.91 2ahqA9 ARG 35 HB3 -0.03 0.02 -0.02 -0.04 1.80 1.73 2ahqA9 ARG 35 HG2 -0.02 0.00 0.07 -0.04 1.67 1.68 2ahqA9 ARG 35 HG3 -0.02 0.03 0.14 -0.04 1.67 1.77 2ahqA9 ARG 35 HD2 -0.02 0.01 0.03 -0.04 3.22 3.20 2ahqA9 ARG 35 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.18 2ahqA9 LYS 36 H -0.10 -0.06 -1.09 -0.55 8.42 6.60 2ahqA9 LYS 36 HA -0.10 0.18 0.80 -0.75 4.32 4.45 2ahqA9 LYS 36 HB2 -0.06 -0.06 -0.18 -0.04 1.87 1.52 2ahqA9 LYS 36 HB3 -0.14 -0.05 0.15 -0.04 1.79 1.71 2ahqA9 LYS 36 HG2 -0.08 0.07 0.00 -0.04 1.46 1.41 2ahqA9 LYS 36 HG3 -0.04 0.03 0.06 -0.04 1.46 1.47 2ahqA9 LYS 36 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2ahqA9 LYS 36 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.58 2ahqA9 LYS 36 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 2ahqA9 LYS 36 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 2ahqA9 PRO 37 HA -0.31 0.24 0.52 -0.51 4.44 4.38 2ahqA9 PRO 37 HB2 -0.05 -0.26 0.16 -0.04 2.28 2.09 2ahqA9 PRO 37 HB3 -0.08 0.17 0.11 -0.04 2.02 2.18 2ahqA9 PRO 37 HG2 -0.04 -0.13 0.01 -0.04 2.03 1.83 2ahqA9 PRO 37 HG3 -0.05 0.11 0.03 -0.04 2.03 2.07 2ahqA9 PRO 37 HD2 -0.07 0.03 0.03 -0.04 3.68 3.63 2ahqA9 PRO 37 HD3 -0.08 0.23 -0.41 -0.04 3.65 3.35 2ahqA9 TYR 38 H 0.01 0.18 0.03 -0.55 8.29 7.96 2ahqA9 TYR 38 HA -0.01 0.05 0.64 -0.75 4.56 4.48 2ahqA9 TYR 38 HB2 -0.02 0.02 0.04 -0.04 3.06 3.07 2ahqA9 TYR 38 HB3 -0.03 -0.02 0.11 -0.04 2.98 3.00 2ahqA9 TYR 38 HD2 -0.02 -0.10 0.07 -0.04 7.15 7.06 2ahqA9 TYR 38 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.77 2ahqA9 SER 39 H 0.06 0.09 0.04 -0.55 8.46 8.11 2ahqA9 SER 39 HA 0.04 0.32 0.52 -0.75 4.49 4.62 2ahqA9 SER 39 HB2 0.02 0.17 0.14 -0.04 3.95 4.24 2ahqA9 SER 39 HB3 0.03 -0.06 0.13 -0.04 3.93 3.99 2ahqA9 ASP 40 H 0.03 0.24 0.13 -0.55 8.40 8.25 2ahqA9 ASP 40 HA 0.03 0.14 0.26 -0.75 4.63 4.30 2ahqA9 ASP 40 HB2 0.03 -0.00 -0.15 -0.04 2.71 2.54 2ahqA9 ASP 40 HB3 0.04 0.18 -0.31 -0.04 2.70 2.57 2ahqA9 GLN 41 H 0.03 0.07 -0.27 -0.55 8.47 7.75 2ahqA9 GLN 41 HA 0.02 0.06 0.39 -0.75 4.36 4.08 2ahqA9 GLN 41 HB2 0.02 0.06 0.05 -0.04 2.15 2.23 2ahqA9 GLN 41 HB3 0.02 -0.04 0.07 -0.04 2.02 2.03 2ahqA9 GLN 41 HG2 0.02 0.07 -0.07 -0.04 2.40 2.38 2ahqA9 GLN 41 HG3 0.03 -0.01 -0.28 -0.04 2.39 2.09 2ahqA9 GLN 41 HE21 0.02 0.04 -0.15 -0.04 6.97 6.84 2ahqA9 GLN 41 HE22 0.02 0.03 -0.08 -0.04 7.69 7.62 2ahqA9 GLU 42 H 0.05 0.01 -0.24 -0.55 8.60 7.86 2ahqA9 GLU 42 HA 0.05 0.12 0.35 -0.75 4.29 4.06 2ahqA9 GLU 42 HB2 0.10 -0.15 0.04 -0.04 2.09 2.04 2ahqA9 GLU 42 HB3 0.20 0.03 0.06 -0.04 1.99 2.23 2ahqA9 GLU 42 HG2 0.10 -0.04 -0.00 -0.04 2.34 2.36 2ahqA9 GLU 42 HG3 0.16 0.19 -0.04 -0.04 2.34 2.61 2ahqA9 ILE 43 H 0.04 0.56 -0.14 -0.55 8.25 8.15 2ahqA9 ILE 43 HA -0.11 0.06 0.31 -0.75 4.18 3.68 2ahqA9 ILE 43 HB -0.03 0.25 -0.01 -0.04 1.89 2.05 2ahqA9 ILE 43 HG12 -0.21 -0.04 0.07 -0.04 1.49 1.27 2ahqA9 ILE 43 HG13 -0.19 -0.05 0.06 -0.04 1.21 0.98 2ahqA9 ILE 43 HG23 -0.11 -0.02 -0.21 -0.04 0.93 0.55 2ahqA9 ILE 43 HD13 -0.04 0.12 0.04 -0.04 0.88 0.95 2ahqA9 ALA 44 H -0.00 0.44 -0.57 -0.55 8.40 7.73 2ahqA9 ALA 44 HA -0.01 -0.13 0.30 -0.75 4.34 3.75 2ahqA9 ALA 44 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 2ahqA9 ASN 45 H 0.01 0.56 -0.15 -0.55 8.53 8.41 2ahqA9 ASN 45 HA 0.02 -0.03 0.44 -0.75 4.76 4.43 2ahqA9 ASN 45 HB2 0.03 0.15 0.26 -0.04 2.88 3.28 2ahqA9 ASN 45 HB3 0.02 -0.03 -0.02 -0.04 2.79 2.72 2ahqA9 ASN 45 HD21 0.02 -0.03 0.01 -0.04 7.03 6.98 2ahqA9 ASN 45 HD22 0.02 0.01 0.02 -0.04 7.74 7.76 2ahqA9 ILE 46 H -0.01 0.55 -0.18 -0.55 8.25 8.06 2ahqA9 ILE 46 HA 0.01 0.07 0.43 -0.75 4.18 3.93 2ahqA9 ILE 46 HB -0.10 0.07 0.18 -0.04 1.89 2.00 2ahqA9 ILE 46 HG12 -0.03 0.01 -0.02 -0.04 1.49 1.41 2ahqA9 ILE 46 HG13 -0.02 0.00 -0.12 -0.04 1.21 1.03 2ahqA9 ILE 46 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 2ahqA9 ILE 46 HD13 -0.26 -0.00 -0.06 -0.04 0.88 0.52 2ahqA9 LEU 47 H -0.04 0.77 -0.01 -0.55 8.37 8.56 2ahqA9 LEU 47 HA 0.29 0.01 0.35 -0.75 4.35 4.24 2ahqA9 LEU 47 HB2 0.02 0.17 0.10 -0.04 1.64 1.89 2ahqA9 LEU 47 HB3 0.13 -0.36 0.08 -0.04 1.64 1.44 2ahqA9 LEU 47 HG -0.24 -0.06 -0.09 -0.04 1.64 1.21 2ahqA9 LEU 47 HD13 -0.52 0.07 -0.08 -0.04 0.93 0.36 2ahqA9 LEU 47 HD23 -0.12 0.00 -0.26 -0.04 0.89 0.47 2ahqA9 LYS 48 H 0.04 0.36 -0.73 -0.55 8.42 7.54 2ahqA9 LYS 48 HA 0.04 -0.06 0.40 -0.75 4.32 3.96 2ahqA9 LYS 48 HB2 0.03 0.08 0.22 -0.04 1.87 2.17 2ahqA9 LYS 48 HB3 0.03 0.07 0.04 -0.04 1.79 1.88 2ahqA9 LYS 48 HG2 0.02 0.01 0.07 -0.04 1.46 1.51 2ahqA9 LYS 48 HG3 0.03 -0.05 0.13 -0.04 1.46 1.52 2ahqA9 LYS 48 HD2 0.03 -0.07 0.00 -0.04 1.69 1.61 2ahqA9 LYS 48 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2ahqA9 LYS 48 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 2ahqA9 LYS 48 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 2ahqA9 GLU 49 H 0.07 0.66 -0.56 -0.55 8.60 8.23 2ahqA9 GLU 49 HA 0.03 0.05 0.36 -0.75 4.29 3.98 2ahqA9 GLU 49 HB2 0.08 0.02 0.06 -0.04 2.09 2.21 2ahqA9 GLU 49 HB3 0.03 -0.05 0.11 -0.04 1.99 2.04 2ahqA9 GLU 49 HG2 0.03 -0.04 0.05 -0.04 2.34 2.34 2ahqA9 GLU 49 HG3 0.04 0.07 0.17 -0.04 2.34 2.59 2ahqA9 LYS 50 H 0.06 0.27 -0.82 -0.55 8.42 7.38 2ahqA9 LYS 50 HA 0.03 -0.08 0.30 -0.75 4.32 3.81 2ahqA9 LYS 50 HB2 0.01 0.03 -0.05 -0.04 1.87 1.82 2ahqA9 LYS 50 HB3 -0.00 0.30 0.13 -0.04 1.79 2.17 2ahqA9 LYS 50 HG2 -0.02 0.01 0.13 -0.04 1.46 1.54 2ahqA9 LYS 50 HG3 -0.02 -0.09 0.10 -0.04 1.46 1.41 2ahqA9 LYS 50 HD2 0.00 0.03 0.02 -0.04 1.69 1.71 2ahqA9 LYS 50 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 2ahqA9 LYS 50 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2ahqA9 LYS 50 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2ahqA9 GLY 51 H 0.11 0.17 0.08 -0.55 8.43 8.24 2ahqA9 GLY 51 HA2 -0.27 0.23 0.84 -0.51 4.01 4.29 2ahqA9 GLY 51 HA3 -0.31 0.07 0.23 -0.51 4.01 3.50 2ahqA9 PHE 52 H 0.10 0.03 0.07 -0.55 8.34 7.99 2ahqA9 PHE 52 HA -0.00 0.02 0.58 -0.75 4.62 4.47 2ahqA9 PHE 52 HB2 -0.00 -0.14 -0.02 -0.04 3.15 2.95 2ahqA9 PHE 52 HB3 -0.00 0.03 -0.06 -0.04 3.06 2.98 2ahqA9 PHE 52 HD2 -0.03 -0.12 -0.13 -0.04 7.28 6.97 2ahqA9 PHE 52 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.22 2ahqA9 PHE 52 HZ -0.05 0.04 -0.05 -0.04 7.32 7.22 2ahqA9 LYS 53 H 0.21 0.08 0.13 -0.55 8.42 8.28 2ahqA9 LYS 53 HA 0.08 0.05 0.38 -0.75 4.32 4.06 2ahqA9 LYS 53 HB2 0.05 -0.08 -0.34 -0.04 1.87 1.46 2ahqA9 LYS 53 HB3 0.06 0.12 0.48 -0.04 1.79 2.41 2ahqA9 LYS 53 HG2 0.04 0.02 0.04 -0.04 1.46 1.52 2ahqA9 LYS 53 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 2ahqA9 LYS 53 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 2ahqA9 LYS 53 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 2ahqA9 LYS 53 HE2 0.02 -0.00 0.04 -0.04 2.99 3.01 2ahqA9 LYS 53 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2ahqA9 VAL 54 H 0.07 0.07 0.00 -0.55 8.24 7.83 2ahqA9 VAL 54 HA 0.07 0.29 0.84 -0.75 4.13 4.58 2ahqA9 VAL 54 HB 0.05 -0.04 0.08 -0.04 2.12 2.17 2ahqA9 VAL 54 HG13 0.14 0.03 -0.02 -0.04 0.97 1.07 2ahqA9 VAL 54 HG23 0.06 0.04 -0.31 -0.04 0.95 0.70 2ahqA9 ALA 55 H 0.05 0.14 0.07 -0.55 8.40 8.11 2ahqA9 ALA 55 HA 0.02 0.14 0.43 -0.75 4.34 4.18 2ahqA9 ALA 55 HB3 0.02 0.03 -0.08 -0.04 1.41 1.33 2ahqA9 ARG 56 H 0.02 0.30 0.13 -0.55 8.46 8.35 2ahqA9 ARG 56 HA 0.02 0.12 0.28 -0.75 4.34 4.01 2ahqA9 ARG 56 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 2ahqA9 ARG 56 HB3 0.01 0.07 -0.09 -0.04 1.80 1.75 2ahqA9 ARG 56 HG2 0.02 -0.02 -0.10 -0.04 1.67 1.53 2ahqA9 ARG 56 HG3 0.01 0.07 0.06 -0.04 1.67 1.78 2ahqA9 ARG 56 HD2 0.01 0.04 0.00 -0.04 3.22 3.24 2ahqA9 ARG 56 HD3 0.01 0.05 -0.01 -0.04 3.22 3.22 2ahqA9 ARG 57 H 0.01 0.04 -0.55 -0.55 8.46 7.40 2ahqA9 ARG 57 HA -0.00 0.10 0.39 -0.75 4.34 4.07 2ahqA9 ARG 57 HB2 -0.00 0.00 0.06 -0.04 1.90 1.92 2ahqA9 ARG 57 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.78 2ahqA9 ARG 57 HG2 -0.01 0.01 0.03 -0.04 1.67 1.66 2ahqA9 ARG 57 HG3 -0.01 0.05 -0.01 -0.04 1.67 1.66 2ahqA9 ARG 57 HD2 -0.03 -0.01 -0.29 -0.04 3.22 2.85 2ahqA9 ARG 57 HD3 -0.03 0.01 -0.10 -0.04 3.22 3.06 2ahqA9 THR 58 H -0.00 0.11 0.04 -0.55 8.28 7.87 2ahqA9 THR 58 HA -0.09 0.09 0.44 -0.75 4.39 4.08 2ahqA9 THR 58 HB 0.01 -0.05 0.14 -0.04 4.32 4.39 2ahqA9 THR 58 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.05 2ahqA9 VAL 59 H 0.04 0.65 -0.17 -0.55 8.24 8.20 2ahqA9 VAL 59 HA 0.27 0.06 0.36 -0.75 4.13 4.06 2ahqA9 VAL 59 HB 0.04 0.08 -0.00 -0.04 2.12 2.19 2ahqA9 VAL 59 HG13 0.04 0.03 -0.00 -0.04 0.97 1.00 2ahqA9 VAL 59 HG23 0.05 -0.07 -0.30 -0.04 0.95 0.59 2ahqA9 ALA 60 H 0.02 0.65 -0.26 -0.55 8.40 8.26 2ahqA9 ALA 60 HA 0.02 -0.10 0.41 -0.75 4.34 3.93 2ahqA9 ALA 60 HB3 0.00 0.03 0.17 -0.04 1.41 1.57 2ahqA9 LYS 61 H -0.05 0.39 -0.27 -0.55 8.42 7.93 2ahqA9 LYS 61 HA -0.04 0.04 0.44 -0.75 4.32 4.01 2ahqA9 LYS 61 HB2 -0.22 0.17 0.19 -0.04 1.87 1.97 2ahqA9 LYS 61 HB3 -0.14 -0.03 0.04 -0.04 1.79 1.62 2ahqA9 LYS 61 HG2 -0.06 0.07 0.07 -0.04 1.46 1.51 2ahqA9 LYS 61 HG3 -0.09 -0.04 0.03 -0.04 1.46 1.31 2ahqA9 LYS 61 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.59 2ahqA9 LYS 61 HD3 -0.06 -0.00 0.03 -0.04 1.68 1.61 2ahqA9 LYS 61 HE2 -0.03 -0.04 -0.12 -0.04 2.99 2.76 2ahqA9 LYS 61 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 2ahqA9 TYR 62 H -0.01 0.38 -0.14 -0.55 8.29 7.97 2ahqA9 TYR 62 HA -0.01 0.01 0.39 -0.75 4.56 4.20 2ahqA9 TYR 62 HB2 -0.02 0.09 0.21 -0.04 3.06 3.30 2ahqA9 TYR 62 HB3 -0.03 0.02 -0.07 -0.04 2.98 2.86 2ahqA9 TYR 62 HD2 -0.02 -0.05 -0.08 -0.04 7.15 6.96 2ahqA9 TYR 62 HE2 -0.01 -0.00 -0.05 -0.04 6.85 6.74 2ahqA9 ARG 63 H 0.10 0.54 -0.25 -0.55 8.46 8.29 2ahqA9 ARG 63 HA 0.05 0.12 0.19 -0.75 4.34 3.95 2ahqA9 ARG 63 HB2 0.04 -0.13 0.11 -0.04 1.90 1.88 2ahqA9 ARG 63 HB3 0.03 0.25 0.15 -0.04 1.80 2.19 2ahqA9 ARG 63 HG2 0.03 0.06 0.01 -0.04 1.67 1.73 2ahqA9 ARG 63 HG3 0.03 -0.21 0.06 -0.04 1.67 1.51 2ahqA9 ARG 63 HD2 0.02 -0.08 0.00 -0.04 3.22 3.11 2ahqA9 ARG 63 HD3 0.02 0.09 -0.09 -0.04 3.22 3.20 2ahqA9 GLU 64 H 0.03 0.36 -0.32 -0.55 8.60 8.13 2ahqA9 GLU 64 HA 0.02 0.03 0.45 -0.75 4.29 4.03 2ahqA9 GLU 64 HB2 0.01 0.01 0.13 -0.04 2.09 2.19 2ahqA9 GLU 64 HB3 0.01 0.09 0.07 -0.04 1.99 2.11 2ahqA9 GLU 64 HG2 0.01 0.00 0.00 -0.04 2.34 2.32 2ahqA9 GLU 64 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 2ahqA9 MET 65 H 0.05 0.33 -0.15 -0.55 8.47 8.16 2ahqA9 MET 65 HA 0.03 0.02 0.44 -0.75 4.52 4.26 2ahqA9 MET 65 HB2 0.16 0.06 0.12 -0.04 2.15 2.45 2ahqA9 MET 65 HB3 0.09 -0.06 0.07 -0.04 2.03 2.08 2ahqA9 MET 65 HG2 0.02 -0.03 0.02 -0.04 2.63 2.60 2ahqA9 MET 65 HG3 0.02 0.27 0.06 -0.04 2.56 2.87 2ahqA9 MET 65 HE3 -0.24 -0.00 -0.24 -0.04 2.10 1.57 2ahqA9 LEU 66 H 0.06 0.40 -0.62 -0.55 8.37 7.66 2ahqA9 LEU 66 HA 0.02 0.06 0.55 -0.75 4.35 4.23 2ahqA9 LEU 66 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 2ahqA9 LEU 66 HB3 0.02 0.01 -0.23 -0.04 1.64 1.40 2ahqA9 LEU 66 HG 0.03 0.10 -0.02 -0.04 1.64 1.71 2ahqA9 LEU 66 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.79 2ahqA9 LEU 66 HD23 0.01 -0.04 -0.08 -0.04 0.89 0.75 2ahqA9 GLY 67 H 0.02 0.13 -0.11 -0.55 8.43 7.93 2ahqA9 GLY 67 HA2 0.02 0.11 0.78 -0.51 4.01 4.41 2ahqA9 GLY 67 HA3 0.02 0.09 0.26 -0.51 4.01 3.86