============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 4 1.000 -8.595 -8.105 -5.432 -99.200 -91.000 PHE 26 1.000 -1.999 -0.437 0.498 -99.200 -91.000 PHE 45 1.000 -5.487 1.898 -7.887 -99.200 -91.000 TYR 59 0.840 -3.042 8.738 -3.711 -99.200 -91.000 HIS 68 0.900 -0.061 -2.625 -10.892 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ud7A9 MET 1 HA -0.07 -0.12 0.23 -0.75 4.52 3.81 1ud7A9 MET 1 HB2 -0.08 -0.08 -0.12 -0.04 2.15 1.82 1ud7A9 MET 1 HB3 -0.07 -0.01 0.00 -0.04 2.03 1.91 1ud7A9 MET 1 HG2 -0.13 -0.01 -0.06 -0.04 2.63 2.40 1ud7A9 MET 1 HG3 -0.15 0.01 -0.41 -0.04 2.56 1.96 1ud7A9 MET 1 HE3 -0.05 0.11 -0.39 -0.04 2.10 1.72 1ud7A9 GLN 2 H -0.11 0.07 0.10 -0.55 8.47 7.98 1ud7A9 GLN 2 HA -0.17 0.21 0.88 -0.75 4.36 4.52 1ud7A9 GLN 2 HB2 -0.09 -0.03 0.10 -0.04 2.15 2.09 1ud7A9 GLN 2 HB3 -0.18 -0.04 0.15 -0.04 2.02 1.90 1ud7A9 GLN 2 HG2 -0.14 0.05 -0.12 -0.04 2.40 2.15 1ud7A9 GLN 2 HG3 -0.09 0.03 -0.08 -0.04 2.39 2.21 1ud7A9 GLN 2 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.89 1ud7A9 GLN 2 HE22 -0.02 0.03 -0.06 -0.04 7.69 7.60 1ud7A9 VAL 3 H -0.28 0.59 0.29 -0.55 8.24 8.29 1ud7A9 VAL 3 HA -0.68 0.10 0.96 -0.75 4.13 3.75 1ud7A9 VAL 3 HB -0.29 0.26 0.17 -0.04 2.12 2.21 1ud7A9 VAL 3 HG13 -0.25 -0.03 -0.23 -0.04 0.97 0.42 1ud7A9 VAL 3 HG23 -0.24 0.06 -0.10 -0.04 0.95 0.63 1ud7A9 PHE 4 H -0.25 0.60 0.34 -0.55 8.34 8.47 1ud7A9 PHE 4 HA -0.02 0.33 1.20 -0.75 4.62 5.38 1ud7A9 PHE 4 HB2 -0.05 -0.09 -0.00 -0.04 3.15 2.97 1ud7A9 PHE 4 HB3 -0.03 0.09 0.11 -0.04 3.06 3.19 1ud7A9 PHE 4 HD2 -0.02 0.04 -0.21 -0.04 7.28 7.05 1ud7A9 PHE 4 HE2 -0.01 0.00 -0.09 -0.04 7.38 7.24 1ud7A9 PHE 4 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 1ud7A9 LEU 5 H 0.12 0.43 0.32 -0.55 8.37 8.68 1ud7A9 LEU 5 HA -0.01 0.30 1.12 -0.75 4.35 5.02 1ud7A9 LEU 5 HB2 0.07 -0.05 -0.13 -0.04 1.64 1.48 1ud7A9 LEU 5 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 1ud7A9 LEU 5 HG -0.03 0.13 0.02 -0.04 1.64 1.72 1ud7A9 LEU 5 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.73 1ud7A9 LEU 5 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.60 1ud7A9 LYS 6 H -0.05 0.71 0.46 -0.55 8.42 8.98 1ud7A9 LYS 6 HA 0.01 0.29 0.98 -0.75 4.32 4.85 1ud7A9 LYS 6 HB2 -0.08 0.01 0.04 -0.04 1.87 1.80 1ud7A9 LYS 6 HB3 0.09 -0.00 0.04 -0.04 1.79 1.88 1ud7A9 LYS 6 HG2 0.07 0.04 -0.02 -0.04 1.46 1.51 1ud7A9 LYS 6 HG3 0.02 0.02 -0.07 -0.04 1.46 1.39 1ud7A9 LYS 6 HD2 0.02 0.01 -0.10 -0.04 1.69 1.58 1ud7A9 LYS 6 HD3 -0.03 -0.02 -0.12 -0.04 1.68 1.47 1ud7A9 LYS 6 HE2 0.16 -0.01 -0.06 -0.04 2.99 3.05 1ud7A9 LYS 6 HE3 0.33 -0.01 -0.05 -0.04 2.99 3.21 1ud7A9 THR 7 H 0.02 0.22 0.29 -0.55 8.28 8.26 1ud7A9 THR 7 HA 0.01 0.27 0.89 -0.75 4.39 4.81 1ud7A9 THR 7 HB 0.00 -0.04 0.22 -0.04 4.32 4.46 1ud7A9 THR 7 HG23 -0.00 0.07 -0.05 -0.04 1.22 1.19 1ud7A9 LEU 8 H 0.01 0.20 0.19 -0.55 8.37 8.22 1ud7A9 LEU 8 HA 0.02 0.19 0.54 -0.75 4.35 4.34 1ud7A9 LEU 8 HB2 0.00 0.01 0.04 -0.04 1.64 1.66 1ud7A9 LEU 8 HB3 0.01 0.04 0.16 -0.04 1.64 1.81 1ud7A9 LEU 8 HG 0.00 -0.04 0.10 -0.04 1.64 1.66 1ud7A9 LEU 8 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 1ud7A9 LEU 8 HD23 0.01 -0.02 0.06 -0.04 0.89 0.90 1ud7A9 THR 9 H 0.01 -0.09 -0.28 -0.55 8.28 7.37 1ud7A9 THR 9 HA 0.01 0.25 0.77 -0.75 4.39 4.66 1ud7A9 THR 9 HB 0.00 0.07 0.07 -0.04 4.32 4.41 1ud7A9 THR 9 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 1ud7A9 GLY 10 H 0.01 -0.02 -0.22 -0.55 8.43 7.65 1ud7A9 GLY 10 HA2 0.02 0.07 0.24 -0.51 4.01 3.84 1ud7A9 GLY 10 HA3 0.01 0.23 0.79 -0.51 4.01 4.53 1ud7A9 LYS 11 H 0.01 -0.15 0.10 -0.55 8.42 7.83 1ud7A9 LYS 11 HA 0.00 0.21 0.81 -0.75 4.32 4.59 1ud7A9 LYS 11 HB2 0.00 0.07 -0.02 -0.04 1.87 1.88 1ud7A9 LYS 11 HB3 0.00 -0.13 0.10 -0.04 1.79 1.72 1ud7A9 LYS 11 HG2 0.01 -0.01 -0.53 -0.04 1.46 0.89 1ud7A9 LYS 11 HG3 0.00 0.07 -0.09 -0.04 1.46 1.40 1ud7A9 LYS 11 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 1ud7A9 LYS 11 HD3 0.00 -0.06 -0.07 -0.04 1.68 1.51 1ud7A9 LYS 11 HE2 0.00 -0.00 -0.11 -0.04 2.99 2.84 1ud7A9 LYS 11 HE3 0.01 0.05 -0.15 -0.04 2.99 2.85 1ud7A9 THR 12 H -0.00 0.19 0.17 -0.55 8.28 8.09 1ud7A9 THR 12 HA 0.01 0.26 0.92 -0.75 4.39 4.84 1ud7A9 THR 12 HB -0.03 -0.02 0.15 -0.04 4.32 4.38 1ud7A9 THR 12 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.99 1ud7A9 VAL 13 H 0.06 0.55 0.38 -0.55 8.24 8.68 1ud7A9 VAL 13 HA 0.05 0.21 0.92 -0.75 4.13 4.56 1ud7A9 VAL 13 HB 0.04 -0.00 0.01 -0.04 2.12 2.12 1ud7A9 VAL 13 HG13 0.02 0.03 -0.15 -0.04 0.97 0.82 1ud7A9 VAL 13 HG23 0.03 0.00 0.02 -0.04 0.95 0.96 1ud7A9 THR 14 H 0.06 0.19 0.10 -0.55 8.28 8.08 1ud7A9 THR 14 HA 0.09 0.34 1.10 -0.75 4.39 5.16 1ud7A9 THR 14 HB 0.04 -0.01 0.08 -0.04 4.32 4.38 1ud7A9 THR 14 HG23 0.19 0.03 -0.10 -0.04 1.22 1.30 1ud7A9 ILE 15 H -0.02 0.39 0.11 -0.55 8.25 8.18 1ud7A9 ILE 15 HA 0.02 0.13 0.82 -0.75 4.18 4.39 1ud7A9 ILE 15 HB 0.12 -0.02 -0.09 -0.04 1.89 1.86 1ud7A9 ILE 15 HG12 0.06 -0.10 -0.27 -0.04 1.49 1.13 1ud7A9 ILE 15 HG13 0.15 -0.01 -0.17 -0.04 1.21 1.14 1ud7A9 ILE 15 HG23 0.18 0.01 -0.16 -0.04 0.93 0.92 1ud7A9 ILE 15 HD13 0.04 0.02 -0.18 -0.04 0.88 0.71 1ud7A9 GLU 16 H -0.01 0.15 0.16 -0.55 8.60 8.36 1ud7A9 GLU 16 HA -0.09 0.27 0.98 -0.75 4.29 4.69 1ud7A9 GLU 16 HB2 -0.02 -0.05 0.10 -0.04 2.09 2.08 1ud7A9 GLU 16 HB3 -0.04 0.08 0.00 -0.04 1.99 1.99 1ud7A9 GLU 16 HG2 -0.03 -0.00 -0.04 -0.04 2.34 2.23 1ud7A9 GLU 16 HG3 -0.05 -0.00 -0.22 -0.04 2.34 2.03 1ud7A9 VAL 17 H -0.11 0.79 0.34 -0.55 8.24 8.71 1ud7A9 VAL 17 HA -0.06 0.10 0.74 -0.75 4.13 4.16 1ud7A9 VAL 17 HB -0.15 -0.16 0.06 -0.04 2.12 1.83 1ud7A9 VAL 17 HG13 -0.25 -0.02 -0.46 -0.04 0.97 0.21 1ud7A9 VAL 17 HG23 -0.22 0.01 -0.26 -0.04 0.95 0.44 1ud7A9 GLU 18 H -0.06 0.07 0.13 -0.55 8.60 8.19 1ud7A9 GLU 18 HA -0.05 0.40 0.96 -0.75 4.29 4.84 1ud7A9 GLU 18 HB2 -0.03 -0.10 0.03 -0.04 2.09 1.95 1ud7A9 GLU 18 HB3 -0.03 0.04 -0.11 -0.04 1.99 1.85 1ud7A9 GLU 18 HG2 -0.04 0.23 -0.25 -0.04 2.34 2.24 1ud7A9 GLU 18 HG3 -0.02 -0.05 -0.13 -0.04 2.34 2.10 1ud7A9 PRO 19 HA -0.03 -0.05 0.34 -0.51 4.44 4.19 1ud7A9 PRO 19 HB2 -0.02 0.03 0.24 -0.04 2.28 2.49 1ud7A9 PRO 19 HB3 -0.02 0.06 0.12 -0.04 2.02 2.13 1ud7A9 PRO 19 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 1ud7A9 PRO 19 HG3 -0.03 0.08 0.06 -0.04 2.03 2.10 1ud7A9 PRO 19 HD2 -0.03 0.11 0.18 -0.04 3.68 3.90 1ud7A9 PRO 19 HD3 -0.05 0.31 0.17 -0.04 3.65 4.04 1ud7A9 SER 20 H -0.03 -0.02 0.54 -0.55 8.46 8.40 1ud7A9 SER 20 HA -0.01 -0.06 0.36 -0.75 4.49 4.02 1ud7A9 SER 20 HB2 -0.01 -0.06 0.10 -0.04 3.95 3.94 1ud7A9 SER 20 HB3 -0.01 0.10 0.43 -0.04 3.93 4.41 1ud7A9 ASP 21 H -0.03 0.29 0.38 -0.55 8.40 8.50 1ud7A9 ASP 21 HA -0.00 0.14 0.55 -0.75 4.63 4.56 1ud7A9 ASP 21 HB2 -0.05 -0.01 0.18 -0.04 2.71 2.79 1ud7A9 ASP 21 HB3 -0.00 0.04 0.03 -0.04 2.70 2.73 1ud7A9 THR 22 H 0.03 0.14 0.22 -0.55 8.28 8.12 1ud7A9 THR 22 HA 0.04 0.19 0.84 -0.75 4.39 4.71 1ud7A9 THR 22 HB 0.04 0.07 0.07 -0.04 4.32 4.46 1ud7A9 THR 22 HG23 0.02 0.05 -0.03 -0.04 1.22 1.22 1ud7A9 VAL 23 H 0.10 0.91 0.38 -0.55 8.24 9.09 1ud7A9 VAL 23 HA 0.19 0.01 0.24 -0.75 4.13 3.81 1ud7A9 VAL 23 HB 0.12 0.03 0.21 -0.04 2.12 2.43 1ud7A9 VAL 23 HG13 0.11 -0.07 -0.40 -0.04 0.97 0.56 1ud7A9 VAL 23 HG23 0.26 -0.06 -0.12 -0.04 0.95 0.99 1ud7A9 GLU 24 H 0.07 0.19 -0.24 -0.55 8.60 8.08 1ud7A9 GLU 24 HA 0.04 0.07 0.37 -0.75 4.29 4.02 1ud7A9 GLU 24 HB2 0.04 0.11 0.16 -0.04 2.09 2.36 1ud7A9 GLU 24 HB3 0.03 0.01 0.01 -0.04 1.99 2.00 1ud7A9 GLU 24 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 1ud7A9 GLU 24 HG3 0.02 -0.02 0.09 -0.04 2.34 2.39 1ud7A9 ASN 25 H 0.06 0.14 -0.18 -0.55 8.53 8.01 1ud7A9 ASN 25 HA 0.04 0.05 0.40 -0.75 4.76 4.50 1ud7A9 ASN 25 HB2 0.05 0.00 0.23 -0.04 2.88 3.13 1ud7A9 ASN 25 HB3 0.06 0.03 -0.02 -0.04 2.79 2.82 1ud7A9 ASN 25 HD21 0.02 -0.16 0.13 -0.04 7.03 6.98 1ud7A9 ASN 25 HD22 0.02 0.06 0.05 -0.04 7.74 7.83 1ud7A9 PHE 26 H 0.19 0.41 -0.29 -0.55 8.34 8.10 1ud7A9 PHE 26 HA -0.02 0.02 0.34 -0.75 4.62 4.21 1ud7A9 PHE 26 HB2 -0.01 -0.06 -0.03 -0.04 3.15 3.01 1ud7A9 PHE 26 HB3 -0.01 0.20 0.08 -0.04 3.06 3.28 1ud7A9 PHE 26 HD2 -0.04 -0.01 -0.06 -0.04 7.28 7.13 1ud7A9 PHE 26 HE2 -0.10 -0.00 -0.16 -0.04 7.38 7.08 1ud7A9 PHE 26 HZ -0.12 0.03 -0.18 -0.04 7.32 7.01 1ud7A9 LYS 27 H 0.05 0.55 -0.13 -0.55 8.42 8.34 1ud7A9 LYS 27 HA -0.24 0.01 0.38 -0.75 4.32 3.71 1ud7A9 LYS 27 HB2 -0.02 0.15 0.20 -0.04 1.87 2.16 1ud7A9 LYS 27 HB3 -0.05 -0.05 0.05 -0.04 1.79 1.70 1ud7A9 LYS 27 HG2 -0.11 -0.01 0.03 -0.04 1.46 1.33 1ud7A9 LYS 27 HG3 -0.07 -0.01 -0.02 -0.04 1.46 1.32 1ud7A9 LYS 27 HD2 -0.01 -0.09 0.03 -0.04 1.69 1.58 1ud7A9 LYS 27 HD3 -0.03 0.25 0.13 -0.04 1.68 1.99 1ud7A9 LYS 27 HE2 0.02 -0.03 -0.15 -0.04 2.99 2.78 1ud7A9 LYS 27 HE3 0.03 -0.16 -0.20 -0.04 2.99 2.62 1ud7A9 ALA 28 H 0.01 0.41 -0.32 -0.55 8.40 7.94 1ud7A9 ALA 28 HA -0.02 0.02 0.47 -0.75 4.34 4.06 1ud7A9 ALA 28 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1ud7A9 LYS 29 H 0.03 0.50 -0.10 -0.55 8.42 8.30 1ud7A9 LYS 29 HA 0.02 0.05 0.45 -0.75 4.32 4.08 1ud7A9 LYS 29 HB2 0.15 0.11 0.18 -0.04 1.87 2.28 1ud7A9 LYS 29 HB3 0.08 -0.03 -0.03 -0.04 1.79 1.77 1ud7A9 LYS 29 HG2 0.04 -0.02 0.05 -0.04 1.46 1.49 1ud7A9 LYS 29 HG3 0.06 0.03 0.04 -0.04 1.46 1.54 1ud7A9 LYS 29 HD2 0.06 -0.09 -0.01 -0.04 1.69 1.61 1ud7A9 LYS 29 HD3 0.11 -0.02 -0.02 -0.04 1.68 1.71 1ud7A9 LYS 29 HE2 0.03 0.02 0.11 -0.04 2.99 3.10 1ud7A9 LYS 29 HE3 0.02 -0.06 0.04 -0.04 2.99 2.95 1ud7A9 ILE 30 H -0.11 0.54 -0.15 -0.55 8.25 7.98 1ud7A9 ILE 30 HA -0.08 0.04 0.37 -0.75 4.18 3.76 1ud7A9 ILE 30 HB -0.23 0.14 0.07 -0.04 1.89 1.83 1ud7A9 ILE 30 HG12 -0.32 -0.05 -0.07 -0.04 1.49 1.00 1ud7A9 ILE 30 HG13 -0.50 0.18 0.02 -0.04 1.21 0.87 1ud7A9 ILE 30 HG23 -0.14 -0.04 -0.06 -0.04 0.93 0.65 1ud7A9 ILE 30 HD13 -1.12 -0.03 -0.17 -0.04 0.88 -0.48 1ud7A9 GLN 31 H -0.07 0.46 -0.35 -0.55 8.47 7.97 1ud7A9 GLN 31 HA -0.04 -0.25 0.50 -0.75 4.36 3.81 1ud7A9 GLN 31 HB2 -0.04 0.22 0.16 -0.04 2.15 2.45 1ud7A9 GLN 31 HB3 -0.02 0.16 0.12 -0.04 2.02 2.24 1ud7A9 GLN 31 HG2 -0.02 -0.05 -0.08 -0.04 2.40 2.20 1ud7A9 GLN 31 HG3 -0.03 0.01 -0.26 -0.04 2.39 2.08 1ud7A9 GLN 31 HE21 -0.01 -0.02 -0.19 -0.04 6.97 6.70 1ud7A9 GLN 31 HE22 -0.01 -0.01 -0.07 -0.04 7.69 7.56 1ud7A9 ASP 32 H -0.02 0.42 -0.21 -0.55 8.40 8.04 1ud7A9 ASP 32 HA -0.01 0.03 0.35 -0.75 4.63 4.24 1ud7A9 ASP 32 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.74 1ud7A9 ASP 32 HB3 -0.00 -0.01 0.13 -0.04 2.70 2.77 1ud7A9 LYS 33 H -0.02 0.13 -0.97 -0.55 8.42 7.01 1ud7A9 LYS 33 HA -0.01 0.14 0.79 -0.75 4.32 4.49 1ud7A9 LYS 33 HB2 -0.02 0.08 0.18 -0.04 1.87 2.06 1ud7A9 LYS 33 HB3 -0.01 -0.06 -0.04 -0.04 1.79 1.64 1ud7A9 LYS 33 HG2 0.00 0.03 -0.03 -0.04 1.46 1.42 1ud7A9 LYS 33 HG3 0.00 0.07 -0.08 -0.04 1.46 1.41 1ud7A9 LYS 33 HD2 0.02 0.00 -0.10 -0.04 1.69 1.57 1ud7A9 LYS 33 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 1ud7A9 LYS 33 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1ud7A9 LYS 33 HE3 0.02 -0.13 -0.02 -0.04 2.99 2.82 1ud7A9 GLU 34 H -0.03 0.60 0.23 -0.55 8.60 8.85 1ud7A9 GLU 34 HA -0.01 0.16 0.79 -0.75 4.29 4.46 1ud7A9 GLU 34 HB2 -0.04 -0.01 -0.02 -0.04 2.09 1.99 1ud7A9 GLU 34 HB3 -0.02 -0.02 -0.03 -0.04 1.99 1.88 1ud7A9 GLU 34 HG2 -0.02 -0.03 -0.15 -0.04 2.34 2.09 1ud7A9 GLU 34 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.16 1ud7A9 GLY 35 H -0.03 0.11 0.21 -0.55 8.43 8.18 1ud7A9 GLY 35 HA2 -0.02 0.05 0.38 -0.51 4.01 3.92 1ud7A9 GLY 35 HA3 -0.01 0.06 0.50 -0.51 4.01 4.05 1ud7A9 ILE 36 H -0.03 0.07 0.06 -0.55 8.25 7.79 1ud7A9 ILE 36 HA -0.02 0.23 0.81 -0.75 4.18 4.45 1ud7A9 ILE 36 HB -0.04 -0.08 -0.08 -0.04 1.89 1.64 1ud7A9 ILE 36 HG12 -0.02 0.15 -0.20 -0.04 1.49 1.37 1ud7A9 ILE 36 HG13 -0.03 -0.09 -0.77 -0.04 1.21 0.28 1ud7A9 ILE 36 HG23 -0.03 0.02 -0.20 -0.04 0.93 0.68 1ud7A9 ILE 36 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.66 1ud7A9 PRO 37 HA -0.02 0.09 0.36 -0.51 4.44 4.36 1ud7A9 PRO 37 HB2 -0.01 -0.06 0.02 -0.04 2.28 2.19 1ud7A9 PRO 37 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1ud7A9 PRO 37 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 1ud7A9 PRO 37 HG3 -0.01 0.06 0.04 -0.04 2.03 2.09 1ud7A9 PRO 37 HD2 -0.02 0.12 0.15 -0.04 3.68 3.89 1ud7A9 PRO 37 HD3 -0.01 0.24 0.07 -0.04 3.65 3.90 1ud7A9 PRO 38 HA -0.04 0.12 0.42 -0.51 4.44 4.44 1ud7A9 PRO 38 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 1ud7A9 PRO 38 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1ud7A9 PRO 38 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 1ud7A9 PRO 38 HG3 -0.02 0.09 0.00 -0.04 2.03 2.06 1ud7A9 PRO 38 HD2 -0.01 0.07 0.20 -0.04 3.68 3.89 1ud7A9 PRO 38 HD3 -0.02 0.20 0.18 -0.04 3.65 3.97 1ud7A9 ASP 39 H -0.01 0.11 -0.25 -0.55 8.40 7.70 1ud7A9 ASP 39 HA -0.00 0.07 0.33 -0.75 4.63 4.28 1ud7A9 ASP 39 HB2 -0.01 -0.00 -0.07 -0.04 2.71 2.59 1ud7A9 ASP 39 HB3 -0.00 0.05 0.03 -0.04 2.70 2.74 1ud7A9 GLN 40 H -0.02 0.42 -0.79 -0.55 8.47 7.54 1ud7A9 GLN 40 HA -0.01 0.21 0.84 -0.75 4.36 4.65 1ud7A9 GLN 40 HB2 -0.02 0.07 0.00 -0.04 2.15 2.17 1ud7A9 GLN 40 HB3 -0.01 -0.07 0.22 -0.04 2.02 2.12 1ud7A9 GLN 40 HG2 -0.01 0.15 -0.05 -0.04 2.40 2.45 1ud7A9 GLN 40 HG3 -0.01 -0.17 -0.41 -0.04 2.39 1.76 1ud7A9 GLN 40 HE21 -0.01 0.03 0.03 -0.04 6.97 6.97 1ud7A9 GLN 40 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1ud7A9 GLN 41 H -0.02 0.52 -0.14 -0.55 8.47 8.28 1ud7A9 GLN 41 HA -0.04 0.15 0.87 -0.75 4.36 4.58 1ud7A9 GLN 41 HB2 -0.05 0.01 0.24 -0.04 2.15 2.31 1ud7A9 GLN 41 HB3 -0.09 -0.09 -0.03 -0.04 2.02 1.77 1ud7A9 GLN 41 HG2 -0.07 -0.02 -0.11 -0.04 2.40 2.16 1ud7A9 GLN 41 HG3 -0.05 0.18 -0.38 -0.04 2.39 2.09 1ud7A9 GLN 41 HE21 -0.06 0.61 0.03 -0.04 6.97 7.51 1ud7A9 GLN 41 HE22 -0.10 0.12 0.12 -0.04 7.69 7.79 1ud7A9 ARG 42 H -0.03 0.59 0.28 -0.55 8.46 8.75 1ud7A9 ARG 42 HA -0.01 0.17 0.95 -0.75 4.34 4.69 1ud7A9 ARG 42 HB2 -0.01 0.09 -0.25 -0.04 1.90 1.70 1ud7A9 ARG 42 HB3 0.00 -0.08 -0.05 -0.04 1.80 1.63 1ud7A9 ARG 42 HG2 0.01 -0.03 -0.13 -0.04 1.67 1.48 1ud7A9 ARG 42 HG3 0.00 0.06 -0.02 -0.04 1.67 1.66 1ud7A9 ARG 42 HD2 0.00 0.02 -0.10 -0.04 3.22 3.10 1ud7A9 ARG 42 HD3 -0.00 0.02 -0.27 -0.04 3.22 2.93 1ud7A9 LEU 43 H -0.01 0.23 0.15 -0.55 8.37 8.20 1ud7A9 LEU 43 HA 0.01 0.35 0.93 -0.75 4.35 4.90 1ud7A9 LEU 43 HB2 0.01 -0.08 0.08 -0.04 1.64 1.61 1ud7A9 LEU 43 HB3 0.04 0.01 -0.05 -0.04 1.64 1.60 1ud7A9 LEU 43 HG -0.03 0.08 -0.06 -0.04 1.64 1.58 1ud7A9 LEU 43 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.76 1ud7A9 LEU 43 HD23 -0.16 -0.00 -0.39 -0.04 0.89 0.29 1ud7A9 ILE 44 H 0.10 0.66 0.28 -0.55 8.25 8.74 1ud7A9 ILE 44 HA 0.06 0.23 0.92 -0.75 4.18 4.64 1ud7A9 ILE 44 HB 0.10 -0.03 0.14 -0.04 1.89 2.06 1ud7A9 ILE 44 HG12 0.05 0.13 -0.26 -0.04 1.49 1.37 1ud7A9 ILE 44 HG13 0.02 -0.00 -0.16 -0.04 1.21 1.03 1ud7A9 ILE 44 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.72 1ud7A9 ILE 44 HD13 0.02 0.03 -0.44 -0.04 0.88 0.45 1ud7A9 PHE 45 H 0.11 0.74 0.20 -0.55 8.34 8.83 1ud7A9 PHE 45 HA 0.09 0.14 1.01 -0.75 4.62 5.11 1ud7A9 PHE 45 HB2 -0.01 -0.08 -0.14 -0.04 3.15 2.87 1ud7A9 PHE 45 HB3 -0.08 0.06 0.02 -0.04 3.06 3.02 1ud7A9 PHE 45 HD2 0.03 0.01 0.11 -0.04 7.28 7.38 1ud7A9 PHE 45 HE2 0.02 0.01 0.07 -0.04 7.38 7.44 1ud7A9 PHE 45 HZ 0.02 -0.05 0.04 -0.04 7.32 7.29 1ud7A9 ALA 46 H -0.21 0.20 0.17 -0.55 8.40 8.01 1ud7A9 ALA 46 HA -0.20 0.04 0.34 -0.75 4.34 3.77 1ud7A9 ALA 46 HB3 -0.32 0.03 0.05 -0.04 1.41 1.13 1ud7A9 GLY 47 H -0.01 0.04 -0.24 -0.55 8.43 7.67 1ud7A9 GLY 47 HA2 -0.01 -0.02 0.18 -0.51 4.01 3.66 1ud7A9 GLY 47 HA3 -0.02 0.07 0.33 -0.51 4.01 3.88 1ud7A9 LYS 48 H 0.01 0.23 -0.69 -0.55 8.42 7.42 1ud7A9 LYS 48 HA 0.03 0.10 0.87 -0.75 4.32 4.56 1ud7A9 LYS 48 HB2 0.04 0.17 0.04 -0.04 1.87 2.08 1ud7A9 LYS 48 HB3 0.10 -0.03 -0.04 -0.04 1.79 1.79 1ud7A9 LYS 48 HG2 0.04 0.03 -0.02 -0.04 1.46 1.47 1ud7A9 LYS 48 HG3 0.02 0.21 -0.17 -0.04 1.46 1.49 1ud7A9 LYS 48 HD2 0.13 0.00 -0.01 -0.04 1.69 1.77 1ud7A9 LYS 48 HD3 0.12 -0.05 0.00 -0.04 1.68 1.71 1ud7A9 LYS 48 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 1ud7A9 LYS 48 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1ud7A9 GLN 49 H 0.03 0.13 0.12 -0.55 8.47 8.20 1ud7A9 GLN 49 HA -0.01 0.27 0.78 -0.75 4.36 4.64 1ud7A9 GLN 49 HB2 0.03 -0.04 0.11 -0.04 2.15 2.21 1ud7A9 GLN 49 HB3 0.02 0.04 -0.07 -0.04 2.02 1.97 1ud7A9 GLN 49 HG2 0.01 0.03 -0.05 -0.04 2.40 2.35 1ud7A9 GLN 49 HG3 0.01 -0.05 -0.11 -0.04 2.39 2.21 1ud7A9 GLN 49 HE21 0.01 0.02 -0.05 -0.04 6.97 6.91 1ud7A9 GLN 49 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1ud7A9 LEU 50 H -0.05 0.49 0.31 -0.55 8.37 8.56 1ud7A9 LEU 50 HA -0.16 0.09 0.72 -0.75 4.35 4.24 1ud7A9 LEU 50 HB2 -0.05 -0.02 0.15 -0.04 1.64 1.68 1ud7A9 LEU 50 HB3 0.00 -0.02 -0.06 -0.04 1.64 1.52 1ud7A9 LEU 50 HG -1.40 0.04 -0.08 -0.04 1.64 0.16 1ud7A9 LEU 50 HD13 -0.17 0.00 -0.11 -0.04 0.93 0.61 1ud7A9 LEU 50 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.70 1ud7A9 GLU 51 H 0.27 0.14 0.20 -0.55 8.60 8.67 1ud7A9 GLU 51 HA 0.07 0.29 0.88 -0.75 4.29 4.78 1ud7A9 GLU 51 HB2 0.11 -0.11 0.08 -0.04 2.09 2.13 1ud7A9 GLU 51 HB3 0.07 0.01 0.13 -0.04 1.99 2.16 1ud7A9 GLU 51 HG2 0.14 0.08 -0.11 -0.04 2.34 2.40 1ud7A9 GLU 51 HG3 0.09 0.03 -0.01 -0.04 2.34 2.42 1ud7A9 ASP 52 H 0.05 0.27 0.15 -0.55 8.40 8.33 1ud7A9 ASP 52 HA 0.07 0.01 0.44 -0.75 4.63 4.38 1ud7A9 ASP 52 HB2 0.03 0.05 0.07 -0.04 2.71 2.83 1ud7A9 ASP 52 HB3 0.03 -0.02 0.17 -0.04 2.70 2.85 1ud7A9 GLY 53 H 0.07 -0.04 -0.66 -0.55 8.43 7.25 1ud7A9 GLY 53 HA2 0.03 0.22 0.86 -0.51 4.01 4.61 1ud7A9 GLY 53 HA3 0.03 0.03 0.27 -0.51 4.01 3.83 1ud7A9 ARG 54 H 0.10 0.22 -0.09 -0.55 8.46 8.14 1ud7A9 ARG 54 HA -0.02 0.24 0.90 -0.75 4.34 4.70 1ud7A9 ARG 54 HB2 0.22 -0.07 0.16 -0.04 1.90 2.17 1ud7A9 ARG 54 HB3 -0.19 0.08 0.13 -0.04 1.80 1.78 1ud7A9 ARG 54 HG2 -0.18 0.08 0.02 -0.04 1.67 1.55 1ud7A9 ARG 54 HG3 -0.17 0.03 0.05 -0.04 1.67 1.54 1ud7A9 ARG 54 HD2 0.05 -0.28 -0.30 -0.04 3.22 2.65 1ud7A9 ARG 54 HD3 0.03 0.06 -0.06 -0.04 3.22 3.21 1ud7A9 THR 55 H -0.09 0.14 0.17 -0.55 8.28 7.95 1ud7A9 THR 55 HA 0.08 0.07 1.05 -0.75 4.39 4.83 1ud7A9 THR 55 HB 0.01 0.04 0.13 -0.04 4.32 4.46 1ud7A9 THR 55 HG23 0.01 0.05 -0.23 -0.04 1.22 1.01 1ud7A9 LEU 56 H 0.02 0.50 0.18 -0.55 8.37 8.53 1ud7A9 LEU 56 HA 0.15 0.18 0.49 -0.75 4.35 4.42 1ud7A9 LEU 56 HB2 -0.03 -0.13 0.10 -0.04 1.64 1.53 1ud7A9 LEU 56 HB3 -0.06 0.11 -0.05 -0.04 1.64 1.59 1ud7A9 LEU 56 HG -0.04 0.08 -0.06 -0.04 1.64 1.57 1ud7A9 LEU 56 HD13 -0.16 0.02 -0.10 -0.04 0.93 0.65 1ud7A9 LEU 56 HD23 -0.28 0.02 -0.18 -0.04 0.89 0.42 1ud7A9 SER 57 H 0.00 0.09 0.03 -0.55 8.46 8.04 1ud7A9 SER 57 HA 0.01 0.16 0.39 -0.75 4.49 4.30 1ud7A9 SER 57 HB2 -0.01 0.11 0.04 -0.04 3.95 4.05 1ud7A9 SER 57 HB3 -0.01 -0.05 -0.02 -0.04 3.93 3.80 1ud7A9 ASP 58 H -0.05 -0.04 -0.64 -0.55 8.40 7.11 1ud7A9 ASP 58 HA -0.12 0.13 0.38 -0.75 4.63 4.26 1ud7A9 ASP 58 HB2 -0.34 0.05 0.06 -0.04 2.71 2.44 1ud7A9 ASP 58 HB3 -0.44 0.09 0.02 -0.04 2.70 2.33 1ud7A9 TYR 59 H 0.03 0.24 -0.46 -0.55 8.29 7.56 1ud7A9 TYR 59 HA 0.04 0.19 0.69 -0.75 4.56 4.72 1ud7A9 TYR 59 HB2 0.12 0.02 0.03 -0.04 3.06 3.18 1ud7A9 TYR 59 HB3 0.13 0.03 0.08 -0.04 2.98 3.17 1ud7A9 TYR 59 HD2 0.05 0.09 0.01 -0.04 7.15 7.27 1ud7A9 TYR 59 HE2 0.05 -0.01 -0.07 -0.04 6.85 6.78 1ud7A9 ASN 60 H 0.05 0.29 -0.66 -0.55 8.53 7.66 1ud7A9 ASN 60 HA 0.04 0.04 0.26 -0.75 4.76 4.35 1ud7A9 ASN 60 HB2 0.04 0.07 0.15 -0.04 2.88 3.11 1ud7A9 ASN 60 HB3 0.03 -0.05 0.08 -0.04 2.79 2.81 1ud7A9 ASN 60 HD21 0.02 -0.00 -0.11 -0.04 7.03 6.89 1ud7A9 ASN 60 HD22 0.02 -0.00 -0.12 -0.04 7.74 7.60 1ud7A9 ILE 61 H 0.11 0.23 -0.20 -0.55 8.25 7.84 1ud7A9 ILE 61 HA 0.25 0.10 0.50 -0.75 4.18 4.28 1ud7A9 ILE 61 HB 0.02 -0.17 -0.09 -0.04 1.89 1.61 1ud7A9 ILE 61 HG12 0.33 0.06 -0.13 -0.04 1.49 1.71 1ud7A9 ILE 61 HG13 0.25 0.13 -0.10 -0.04 1.21 1.44 1ud7A9 ILE 61 HG23 -0.11 0.03 -0.18 -0.04 0.93 0.64 1ud7A9 ILE 61 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.76 1ud7A9 GLN 62 H 0.12 0.17 0.14 -0.55 8.47 8.35 1ud7A9 GLN 62 HA 0.01 0.17 0.83 -0.75 4.36 4.62 1ud7A9 GLN 62 HB2 0.05 0.07 0.02 -0.04 2.15 2.26 1ud7A9 GLN 62 HB3 0.02 -0.12 0.15 -0.04 2.02 2.03 1ud7A9 GLN 62 HG2 0.04 0.04 -0.56 -0.04 2.40 1.88 1ud7A9 GLN 62 HG3 0.03 0.02 -0.07 -0.04 2.39 2.33 1ud7A9 GLN 62 HE21 0.02 0.03 -0.28 -0.04 6.97 6.70 1ud7A9 GLN 62 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.57 1ud7A9 LYS 63 H -0.00 0.11 0.12 -0.55 8.42 8.09 1ud7A9 LYS 63 HA -0.08 0.06 0.39 -0.75 4.32 3.94 1ud7A9 LYS 63 HB2 -0.00 0.01 0.11 -0.04 1.87 1.95 1ud7A9 LYS 63 HB3 -0.03 0.04 0.09 -0.04 1.79 1.85 1ud7A9 LYS 63 HG2 -0.03 0.02 0.08 -0.04 1.46 1.49 1ud7A9 LYS 63 HG3 -0.05 -0.01 0.05 -0.04 1.46 1.40 1ud7A9 LYS 63 HD2 -0.02 0.05 0.05 -0.04 1.69 1.73 1ud7A9 LYS 63 HD3 -0.01 -0.07 0.12 -0.04 1.68 1.67 1ud7A9 LYS 63 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1ud7A9 LYS 63 HE3 -0.01 0.02 0.04 -0.04 2.99 3.00 1ud7A9 GLU 64 H -0.12 0.37 0.23 -0.55 8.60 8.53 1ud7A9 GLU 64 HA 0.15 0.06 0.37 -0.75 4.29 4.12 1ud7A9 GLU 64 HB2 0.09 0.19 0.19 -0.04 2.09 2.53 1ud7A9 GLU 64 HB3 0.18 -0.04 0.17 -0.04 1.99 2.26 1ud7A9 GLU 64 HG2 0.05 -0.05 -0.16 -0.04 2.34 2.14 1ud7A9 GLU 64 HG3 0.05 0.04 -0.33 -0.04 2.34 2.06 1ud7A9 SER 65 H -0.07 0.10 -0.31 -0.55 8.46 7.64 1ud7A9 SER 65 HA 0.19 0.09 0.59 -0.75 4.49 4.60 1ud7A9 SER 65 HB2 -0.10 0.10 0.09 -0.04 3.95 4.00 1ud7A9 SER 65 HB3 -0.23 -0.04 -0.07 -0.04 3.93 3.55 1ud7A9 THR 66 H 0.20 0.18 0.22 -0.55 8.28 8.32 1ud7A9 THR 66 HA -0.01 0.32 1.08 -0.75 4.39 5.03 1ud7A9 THR 66 HB 0.07 -0.04 0.10 -0.04 4.32 4.42 1ud7A9 THR 66 HG23 -0.09 0.01 -0.17 -0.04 1.22 0.92 1ud7A9 ILE 67 H -0.15 0.69 0.40 -0.55 8.25 8.63 1ud7A9 ILE 67 HA -0.14 0.21 1.00 -0.75 4.18 4.50 1ud7A9 ILE 67 HB -0.00 -0.02 0.00 -0.04 1.89 1.83 1ud7A9 ILE 67 HG12 -0.29 -0.03 -0.17 -0.04 1.49 0.96 1ud7A9 ILE 67 HG13 -1.18 0.06 -0.31 -0.04 1.21 -0.26 1ud7A9 ILE 67 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.79 1ud7A9 ILE 67 HD13 -0.39 -0.04 -0.30 -0.04 0.88 0.11 1ud7A9 HIS 68 H 0.15 0.39 0.25 -0.55 8.41 8.66 1ud7A9 HIS 68 HA 0.03 0.10 1.03 -0.75 4.63 5.03 1ud7A9 HIS 68 HB2 0.04 -0.02 0.14 -0.04 3.26 3.38 1ud7A9 HIS 68 HB3 0.03 0.07 0.04 -0.04 3.20 3.30 1ud7A9 HIS 68 HD2 0.15 0.36 0.26 -0.04 6.97 7.69 1ud7A9 HIS 68 HE1 0.06 0.00 -0.05 -0.04 7.75 7.71 1ud7A9 LEU 69 H 0.05 0.54 0.32 -0.55 8.37 8.74 1ud7A9 LEU 69 HA -0.00 0.27 0.93 -0.75 4.35 4.80 1ud7A9 LEU 69 HB2 -0.07 -0.06 -0.02 -0.04 1.64 1.45 1ud7A9 LEU 69 HB3 -0.02 0.07 0.17 -0.04 1.64 1.81 1ud7A9 LEU 69 HG -0.03 0.02 -0.24 -0.04 1.64 1.34 1ud7A9 LEU 69 HD13 -0.08 -0.03 -0.03 -0.04 0.93 0.75 1ud7A9 LEU 69 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 1ud7A9 VAL 70 H -0.01 0.47 0.38 -0.55 8.24 8.54 1ud7A9 VAL 70 HA 0.00 0.11 0.85 -0.75 4.13 4.34 1ud7A9 VAL 70 HB 0.00 0.01 -0.13 -0.04 2.12 1.96 1ud7A9 VAL 70 HG13 0.00 0.01 0.05 -0.04 0.97 1.00 1ud7A9 VAL 70 HG23 0.02 0.00 -0.42 -0.04 0.95 0.51 1ud7A9 LEU 71 H -0.00 0.10 0.15 -0.55 8.37 8.08 1ud7A9 LEU 71 HA -0.01 0.31 0.75 -0.75 4.35 4.64 1ud7A9 LEU 71 HB2 -0.00 -0.07 0.18 -0.04 1.64 1.71 1ud7A9 LEU 71 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.58 1ud7A9 LEU 71 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 1ud7A9 LEU 71 HD13 -0.01 0.04 0.04 -0.04 0.93 0.96 1ud7A9 LEU 71 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1ud7A9 ARG 72 H -0.01 0.62 0.29 -0.55 8.46 8.80 1ud7A9 ARG 72 HA -0.00 0.09 0.82 -0.75 4.34 4.50 1ud7A9 ARG 72 HB2 -0.00 -0.04 -0.24 -0.04 1.90 1.57 1ud7A9 ARG 72 HB3 -0.01 -0.11 -0.19 -0.04 1.80 1.45 1ud7A9 ARG 72 HG2 -0.00 0.20 -0.23 -0.04 1.67 1.60 1ud7A9 ARG 72 HG3 0.00 -0.14 0.03 -0.04 1.67 1.53 1ud7A9 ARG 72 HD2 -0.00 -0.03 -0.24 -0.04 3.22 2.91 1ud7A9 ARG 72 HD3 0.00 0.10 -0.00 -0.04 3.22 3.27 1ud7A9 LEU 73 H -0.00 0.12 0.15 -0.55 8.37 8.09 1ud7A9 LEU 73 HA -0.00 0.19 0.82 -0.75 4.35 4.60 1ud7A9 LEU 73 HB2 0.00 0.03 0.06 -0.04 1.64 1.69 1ud7A9 LEU 73 HB3 -0.00 -0.19 0.12 -0.04 1.64 1.53 1ud7A9 LEU 73 HG -0.00 0.04 -0.19 -0.04 1.64 1.45 1ud7A9 LEU 73 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 1ud7A9 LEU 73 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1ud7A9 ARG 74 H -0.00 0.09 0.13 -0.55 8.46 8.13 1ud7A9 ARG 74 HA 0.00 0.21 0.61 -0.75 4.34 4.41 1ud7A9 ARG 74 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.90 1ud7A9 ARG 74 HB3 0.00 0.06 -0.09 -0.04 1.80 1.72 1ud7A9 ARG 74 HG2 0.00 0.01 0.04 -0.04 1.67 1.68 1ud7A9 ARG 74 HG3 -0.00 0.05 0.01 -0.04 1.67 1.70 1ud7A9 ARG 74 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1ud7A9 ARG 74 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 1ud7A9 GLY 75 H 0.00 -0.10 -0.12 -0.55 8.43 7.66 1ud7A9 GLY 75 HA2 0.00 -0.03 0.28 -0.51 4.01 3.75 1ud7A9 GLY 75 HA3 0.00 0.27 0.85 -0.51 4.01 4.62 1ud7A9 GLY 76 H 0.00 0.05 0.03 -0.55 8.43 7.97 1ud7A9 GLY 76 HA2 0.00 0.28 0.64 -0.51 4.01 4.42 1ud7A9 GLY 76 HA3 0.00 0.05 0.14 -0.51 4.01 3.68