============================================================================= 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 -8.744 -8.445 -5.155 -99.200 -91.000 PHE 26 1.000 -2.634 -0.312 0.648 -99.200 -91.000 PHE 45 1.000 -5.715 2.843 -7.793 -99.200 -91.000 TYR 59 0.840 -3.372 8.910 -3.579 -99.200 -91.000 HIS 68 0.900 -0.199 -0.827 -10.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ud7A10 MET 1 HA -0.03 -0.11 0.25 -0.75 4.52 3.88 1ud7A10 MET 1 HB2 -0.01 -0.09 -0.09 -0.04 2.15 1.92 1ud7A10 MET 1 HB3 -0.00 -0.02 0.04 -0.04 2.03 2.01 1ud7A10 MET 1 HG2 -0.01 -0.07 -0.17 -0.04 2.63 2.34 1ud7A10 MET 1 HG3 -0.05 0.03 -0.08 -0.04 2.56 2.41 1ud7A10 MET 1 HE3 0.06 -0.04 -0.46 -0.04 2.10 1.62 1ud7A10 GLN 2 H -0.06 0.08 0.12 -0.55 8.47 8.06 1ud7A10 GLN 2 HA -0.17 0.21 0.96 -0.75 4.36 4.61 1ud7A10 GLN 2 HB2 -0.10 -0.05 0.16 -0.04 2.15 2.11 1ud7A10 GLN 2 HB3 -0.26 0.00 0.05 -0.04 2.02 1.78 1ud7A10 GLN 2 HG2 -0.19 0.06 -0.08 -0.04 2.40 2.15 1ud7A10 GLN 2 HG3 -0.11 -0.00 -0.07 -0.04 2.39 2.17 1ud7A10 GLN 2 HE21 -0.05 0.01 -0.04 -0.04 6.97 6.84 1ud7A10 GLN 2 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 1ud7A10 VAL 3 H -0.22 0.51 0.34 -0.55 8.24 8.32 1ud7A10 VAL 3 HA -0.22 0.09 0.94 -0.75 4.13 4.18 1ud7A10 VAL 3 HB 0.02 0.23 0.18 -0.04 2.12 2.52 1ud7A10 VAL 3 HG13 0.01 -0.05 -0.21 -0.04 0.97 0.68 1ud7A10 VAL 3 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.84 1ud7A10 PHE 4 H 0.18 0.54 0.29 -0.55 8.34 8.79 1ud7A10 PHE 4 HA 0.02 0.31 1.15 -0.75 4.62 5.35 1ud7A10 PHE 4 HB2 -0.00 -0.06 -0.03 -0.04 3.15 3.02 1ud7A10 PHE 4 HB3 0.00 0.03 0.03 -0.04 3.06 3.08 1ud7A10 PHE 4 HD2 0.00 0.04 -0.18 -0.04 7.28 7.10 1ud7A10 PHE 4 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.26 1ud7A10 PHE 4 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.21 1ud7A10 LEU 5 H 0.14 0.70 0.37 -0.55 8.37 9.03 1ud7A10 LEU 5 HA 0.05 0.24 1.12 -0.75 4.35 5.00 1ud7A10 LEU 5 HB2 0.10 -0.03 -0.14 -0.04 1.64 1.53 1ud7A10 LEU 5 HB3 0.06 -0.05 0.00 -0.04 1.64 1.61 1ud7A10 LEU 5 HG -0.02 0.18 0.05 -0.04 1.64 1.81 1ud7A10 LEU 5 HD13 -0.10 -0.03 -0.16 -0.04 0.93 0.60 1ud7A10 LEU 5 HD23 -0.00 -0.02 -0.15 -0.04 0.89 0.68 1ud7A10 LYS 6 H 0.04 0.57 0.37 -0.55 8.42 8.85 1ud7A10 LYS 6 HA 0.03 0.31 1.04 -0.75 4.32 4.94 1ud7A10 LYS 6 HB2 0.02 -0.02 -0.02 -0.04 1.87 1.80 1ud7A10 LYS 6 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 1ud7A10 LYS 6 HG2 -0.01 0.17 -0.02 -0.04 1.46 1.55 1ud7A10 LYS 6 HG3 -0.00 -0.01 -0.09 -0.04 1.46 1.32 1ud7A10 LYS 6 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.57 1ud7A10 LYS 6 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 1ud7A10 LYS 6 HE2 -0.07 -0.03 -0.06 -0.04 2.99 2.78 1ud7A10 LYS 6 HE3 -0.08 0.03 -0.05 -0.04 2.99 2.85 1ud7A10 THR 7 H 0.01 0.32 0.29 -0.55 8.28 8.35 1ud7A10 THR 7 HA 0.01 0.26 0.87 -0.75 4.39 4.77 1ud7A10 THR 7 HB 0.01 -0.07 0.23 -0.04 4.32 4.45 1ud7A10 THR 7 HG23 0.01 0.06 -0.06 -0.04 1.22 1.19 1ud7A10 LEU 8 H 0.00 0.19 0.21 -0.55 8.37 8.23 1ud7A10 LEU 8 HA -0.00 0.20 0.59 -0.75 4.35 4.38 1ud7A10 LEU 8 HB2 -0.00 0.01 0.06 -0.04 1.64 1.67 1ud7A10 LEU 8 HB3 -0.00 0.04 0.18 -0.04 1.64 1.82 1ud7A10 LEU 8 HG 0.00 -0.04 0.15 -0.04 1.64 1.71 1ud7A10 LEU 8 HD13 -0.00 -0.02 0.08 -0.04 0.93 0.94 1ud7A10 LEU 8 HD23 0.00 0.01 0.12 -0.04 0.89 0.98 1ud7A10 THR 9 H -0.00 -0.07 -0.23 -0.55 8.28 7.43 1ud7A10 THR 9 HA -0.00 0.25 0.76 -0.75 4.39 4.65 1ud7A10 THR 9 HB -0.00 0.07 0.04 -0.04 4.32 4.39 1ud7A10 THR 9 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.17 1ud7A10 GLY 10 H -0.00 0.04 -0.29 -0.55 8.43 7.63 1ud7A10 GLY 10 HA2 -0.01 0.08 0.23 -0.51 4.01 3.79 1ud7A10 GLY 10 HA3 -0.01 0.22 0.71 -0.51 4.01 4.42 1ud7A10 LYS 11 H 0.00 -0.14 0.03 -0.55 8.42 7.76 1ud7A10 LYS 11 HA 0.01 0.21 0.79 -0.75 4.32 4.58 1ud7A10 LYS 11 HB2 0.01 0.08 -0.03 -0.04 1.87 1.89 1ud7A10 LYS 11 HB3 0.01 -0.14 0.09 -0.04 1.79 1.71 1ud7A10 LYS 11 HG2 0.02 -0.05 -0.32 -0.04 1.46 1.06 1ud7A10 LYS 11 HG3 0.02 0.10 -0.18 -0.04 1.46 1.36 1ud7A10 LYS 11 HD2 0.02 0.04 -0.09 -0.04 1.69 1.61 1ud7A10 LYS 11 HD3 0.01 0.02 -0.05 -0.04 1.68 1.63 1ud7A10 LYS 11 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1ud7A10 LYS 11 HE3 0.01 -0.08 -0.05 -0.04 2.99 2.84 1ud7A10 THR 12 H 0.02 0.20 0.17 -0.55 8.28 8.11 1ud7A10 THR 12 HA 0.05 0.26 0.93 -0.75 4.39 4.88 1ud7A10 THR 12 HB 0.04 -0.01 0.13 -0.04 4.32 4.44 1ud7A10 THR 12 HG23 0.07 0.01 -0.13 -0.04 1.22 1.13 1ud7A10 VAL 13 H 0.08 0.72 0.39 -0.55 8.24 8.88 1ud7A10 VAL 13 HA 0.06 0.18 0.95 -0.75 4.13 4.56 1ud7A10 VAL 13 HB 0.04 0.05 -0.03 -0.04 2.12 2.14 1ud7A10 VAL 13 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 1ud7A10 VAL 13 HG23 0.05 -0.02 0.04 -0.04 0.95 0.99 1ud7A10 THR 14 H 0.03 0.19 0.17 -0.55 8.28 8.12 1ud7A10 THR 14 HA -0.09 0.28 1.08 -0.75 4.39 4.90 1ud7A10 THR 14 HB -0.07 -0.01 -0.03 -0.04 4.32 4.17 1ud7A10 THR 14 HG23 -0.17 0.04 -0.06 -0.04 1.22 0.99 1ud7A10 ILE 15 H -0.15 0.61 0.26 -0.55 8.25 8.42 1ud7A10 ILE 15 HA -0.08 0.16 0.88 -0.75 4.18 4.39 1ud7A10 ILE 15 HB -0.05 -0.03 -0.12 -0.04 1.89 1.65 1ud7A10 ILE 15 HG12 0.00 0.11 -0.23 -0.04 1.49 1.34 1ud7A10 ILE 15 HG13 0.03 -0.10 -0.63 -0.04 1.21 0.46 1ud7A10 ILE 15 HG23 -0.16 0.01 -0.12 -0.04 0.93 0.62 1ud7A10 ILE 15 HD13 0.16 -0.01 -0.18 -0.04 0.88 0.81 1ud7A10 GLU 16 H -0.11 0.16 0.14 -0.55 8.60 8.23 1ud7A10 GLU 16 HA -0.14 0.22 0.96 -0.75 4.29 4.59 1ud7A10 GLU 16 HB2 -0.09 -0.03 0.02 -0.04 2.09 1.95 1ud7A10 GLU 16 HB3 -0.09 -0.04 0.12 -0.04 1.99 1.94 1ud7A10 GLU 16 HG2 -0.08 0.20 -0.03 -0.04 2.34 2.39 1ud7A10 GLU 16 HG3 -0.06 -0.05 -0.05 -0.04 2.34 2.13 1ud7A10 VAL 17 H -0.13 0.79 0.37 -0.55 8.24 8.71 1ud7A10 VAL 17 HA -0.16 0.10 0.76 -0.75 4.13 4.07 1ud7A10 VAL 17 HB -0.24 -0.15 0.08 -0.04 2.12 1.77 1ud7A10 VAL 17 HG13 -0.63 0.02 -0.39 -0.04 0.97 -0.07 1ud7A10 VAL 17 HG23 -0.09 0.02 -0.22 -0.04 0.95 0.62 1ud7A10 GLU 18 H -0.08 0.07 0.17 -0.55 8.60 8.21 1ud7A10 GLU 18 HA -0.03 0.38 0.90 -0.75 4.29 4.79 1ud7A10 GLU 18 HB2 -0.03 -0.11 -0.02 -0.04 2.09 1.89 1ud7A10 GLU 18 HB3 -0.02 0.07 -0.05 -0.04 1.99 1.95 1ud7A10 GLU 18 HG2 -0.03 0.14 -0.05 -0.04 2.34 2.36 1ud7A10 GLU 18 HG3 -0.05 -0.06 -0.53 -0.04 2.34 1.66 1ud7A10 PRO 19 HA 0.04 -0.03 0.38 -0.51 4.44 4.32 1ud7A10 PRO 19 HB2 0.02 0.02 0.20 -0.04 2.28 2.47 1ud7A10 PRO 19 HB3 0.03 0.13 0.12 -0.04 2.02 2.26 1ud7A10 PRO 19 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 1ud7A10 PRO 19 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 1ud7A10 PRO 19 HD2 -0.01 0.14 0.22 -0.04 3.68 3.99 1ud7A10 PRO 19 HD3 0.00 0.20 0.15 -0.04 3.65 3.96 1ud7A10 SER 20 H 0.03 0.06 0.56 -0.55 8.46 8.56 1ud7A10 SER 20 HA 0.01 -0.06 0.35 -0.75 4.49 4.04 1ud7A10 SER 20 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 1ud7A10 SER 20 HB3 0.00 0.14 0.44 -0.04 3.93 4.47 1ud7A10 ASP 21 H 0.02 0.34 0.38 -0.55 8.40 8.60 1ud7A10 ASP 21 HA 0.01 0.13 0.53 -0.75 4.63 4.55 1ud7A10 ASP 21 HB2 -0.01 0.02 0.23 -0.04 2.71 2.91 1ud7A10 ASP 21 HB3 0.01 0.04 0.05 -0.04 2.70 2.76 1ud7A10 THR 22 H 0.04 0.13 0.23 -0.55 8.28 8.13 1ud7A10 THR 22 HA 0.09 0.32 1.01 -0.75 4.39 5.06 1ud7A10 THR 22 HB 0.06 0.10 0.04 -0.04 4.32 4.48 1ud7A10 THR 22 HG23 0.03 0.03 -0.04 -0.04 1.22 1.21 1ud7A10 VAL 23 H 0.13 0.69 0.25 -0.55 8.24 8.76 1ud7A10 VAL 23 HA 0.17 0.05 0.28 -0.75 4.13 3.87 1ud7A10 VAL 23 HB 0.09 -0.08 0.06 -0.04 2.12 2.15 1ud7A10 VAL 23 HG13 0.02 0.00 -0.36 -0.04 0.97 0.58 1ud7A10 VAL 23 HG23 0.16 -0.03 -0.09 -0.04 0.95 0.95 1ud7A10 GLU 24 H 0.07 0.12 -0.23 -0.55 8.60 8.02 1ud7A10 GLU 24 HA 0.05 0.10 0.34 -0.75 4.29 4.03 1ud7A10 GLU 24 HB2 0.04 -0.03 0.04 -0.04 2.09 2.10 1ud7A10 GLU 24 HB3 0.04 0.07 -0.08 -0.04 1.99 1.97 1ud7A10 GLU 24 HG2 0.03 -0.00 0.05 -0.04 2.34 2.38 1ud7A10 GLU 24 HG3 0.03 0.08 0.04 -0.04 2.34 2.45 1ud7A10 ASN 25 H 0.07 0.07 -0.25 -0.55 8.53 7.87 1ud7A10 ASN 25 HA 0.04 0.08 0.39 -0.75 4.76 4.51 1ud7A10 ASN 25 HB2 0.04 -0.05 0.21 -0.04 2.88 3.04 1ud7A10 ASN 25 HB3 0.00 0.05 -0.00 -0.04 2.79 2.79 1ud7A10 ASN 25 HD21 0.01 -0.16 0.11 -0.04 7.03 6.96 1ud7A10 ASN 25 HD22 0.01 0.07 0.04 -0.04 7.74 7.82 1ud7A10 PHE 26 H 0.19 0.48 -0.21 -0.55 8.34 8.25 1ud7A10 PHE 26 HA -0.00 0.04 0.35 -0.75 4.62 4.25 1ud7A10 PHE 26 HB2 0.02 -0.01 0.01 -0.04 3.15 3.12 1ud7A10 PHE 26 HB3 0.00 0.09 0.06 -0.04 3.06 3.17 1ud7A10 PHE 26 HD2 0.00 -0.05 -0.19 -0.04 7.28 7.00 1ud7A10 PHE 26 HE2 -0.03 0.01 -0.16 -0.04 7.38 7.16 1ud7A10 PHE 26 HZ -0.06 0.05 -0.19 -0.04 7.32 7.08 1ud7A10 LYS 27 H 0.17 0.61 -0.06 -0.55 8.42 8.58 1ud7A10 LYS 27 HA 0.09 -0.01 0.35 -0.75 4.32 4.00 1ud7A10 LYS 27 HB2 0.05 0.10 0.10 -0.04 1.87 2.07 1ud7A10 LYS 27 HB3 0.02 -0.03 0.08 -0.04 1.79 1.83 1ud7A10 LYS 27 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.35 1ud7A10 LYS 27 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 1ud7A10 LYS 27 HD2 0.02 -0.10 -0.23 -0.04 1.69 1.33 1ud7A10 LYS 27 HD3 0.01 -0.05 0.00 -0.04 1.68 1.61 1ud7A10 LYS 27 HE2 -0.04 0.08 0.02 -0.04 2.99 3.02 1ud7A10 LYS 27 HE3 -0.03 -0.09 -0.04 -0.04 2.99 2.80 1ud7A10 ALA 28 H 0.08 0.33 -0.56 -0.55 8.40 7.71 1ud7A10 ALA 28 HA 0.03 0.02 0.44 -0.75 4.34 4.08 1ud7A10 ALA 28 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1ud7A10 LYS 29 H 0.06 0.50 -0.06 -0.55 8.42 8.36 1ud7A10 LYS 29 HA 0.01 0.06 0.50 -0.75 4.32 4.13 1ud7A10 LYS 29 HB2 -0.02 0.10 0.15 -0.04 1.87 2.06 1ud7A10 LYS 29 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.72 1ud7A10 LYS 29 HG2 -0.05 -0.02 0.04 -0.04 1.46 1.40 1ud7A10 LYS 29 HG3 -0.02 0.03 0.07 -0.04 1.46 1.50 1ud7A10 LYS 29 HD2 -0.17 -0.04 -0.05 -0.04 1.69 1.39 1ud7A10 LYS 29 HD3 -0.18 0.08 0.03 -0.04 1.68 1.56 1ud7A10 LYS 29 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1ud7A10 LYS 29 HE3 -0.13 -0.11 -0.01 -0.04 2.99 2.70 1ud7A10 ILE 30 H 0.12 0.49 -0.12 -0.55 8.25 8.19 1ud7A10 ILE 30 HA 0.07 0.05 0.35 -0.75 4.18 3.89 1ud7A10 ILE 30 HB 0.07 0.13 0.06 -0.04 1.89 2.11 1ud7A10 ILE 30 HG12 0.25 -0.04 -0.07 -0.04 1.49 1.59 1ud7A10 ILE 30 HG13 0.34 0.34 -0.05 -0.04 1.21 1.80 1ud7A10 ILE 30 HG23 0.04 -0.03 -0.09 -0.04 0.93 0.80 1ud7A10 ILE 30 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.63 1ud7A10 GLN 31 H 0.04 0.49 -0.35 -0.55 8.47 8.11 1ud7A10 GLN 31 HA 0.02 -0.24 0.50 -0.75 4.36 3.89 1ud7A10 GLN 31 HB2 0.02 0.22 0.09 -0.04 2.15 2.45 1ud7A10 GLN 31 HB3 0.02 0.18 0.11 -0.04 2.02 2.29 1ud7A10 GLN 31 HG2 0.01 -0.11 -0.16 -0.04 2.40 2.09 1ud7A10 GLN 31 HG3 0.01 0.01 -0.41 -0.04 2.39 1.96 1ud7A10 GLN 31 HE21 0.01 0.01 -0.16 -0.04 6.97 6.78 1ud7A10 GLN 31 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.56 1ud7A10 ASP 32 H 0.02 0.35 -0.34 -0.55 8.40 7.87 1ud7A10 ASP 32 HA 0.01 0.04 0.37 -0.75 4.63 4.29 1ud7A10 ASP 32 HB2 0.01 0.05 0.17 -0.04 2.71 2.90 1ud7A10 ASP 32 HB3 0.00 0.08 0.04 -0.04 2.70 2.78 1ud7A10 LYS 33 H 0.02 0.15 -0.82 -0.55 8.42 7.21 1ud7A10 LYS 33 HA 0.01 0.17 0.84 -0.75 4.32 4.58 1ud7A10 LYS 33 HB2 0.02 0.09 0.16 -0.04 1.87 2.10 1ud7A10 LYS 33 HB3 0.02 -0.05 -0.03 -0.04 1.79 1.68 1ud7A10 LYS 33 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 1ud7A10 LYS 33 HG3 0.01 0.05 -0.12 -0.04 1.46 1.36 1ud7A10 LYS 33 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.57 1ud7A10 LYS 33 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.55 1ud7A10 LYS 33 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1ud7A10 LYS 33 HE3 -0.00 0.05 0.05 -0.04 2.99 3.04 1ud7A10 GLU 34 H 0.02 0.44 0.21 -0.55 8.60 8.72 1ud7A10 GLU 34 HA 0.01 0.18 0.80 -0.75 4.29 4.52 1ud7A10 GLU 34 HB2 0.01 0.00 0.07 -0.04 2.09 2.14 1ud7A10 GLU 34 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 1ud7A10 GLU 34 HG2 0.01 0.07 -0.10 -0.04 2.34 2.28 1ud7A10 GLU 34 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 1ud7A10 GLY 35 H 0.01 0.14 0.20 -0.55 8.43 8.24 1ud7A10 GLY 35 HA2 0.01 0.15 0.33 -0.51 4.01 3.99 1ud7A10 GLY 35 HA3 0.01 0.07 0.54 -0.51 4.01 4.12 1ud7A10 ILE 36 H 0.01 -0.01 -0.03 -0.55 8.25 7.68 1ud7A10 ILE 36 HA 0.01 0.23 0.76 -0.75 4.18 4.42 1ud7A10 ILE 36 HB 0.01 -0.07 -0.05 -0.04 1.89 1.73 1ud7A10 ILE 36 HG12 0.00 0.07 -0.16 -0.04 1.49 1.36 1ud7A10 ILE 36 HG13 0.01 -0.05 -0.37 -0.04 1.21 0.75 1ud7A10 ILE 36 HG23 0.00 0.03 -0.22 -0.04 0.93 0.71 1ud7A10 ILE 36 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.73 1ud7A10 PRO 37 HA 0.01 0.11 0.35 -0.51 4.44 4.40 1ud7A10 PRO 37 HB2 0.00 -0.09 0.01 -0.04 2.28 2.16 1ud7A10 PRO 37 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1ud7A10 PRO 37 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1ud7A10 PRO 37 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 1ud7A10 PRO 37 HD2 0.00 0.05 0.16 -0.04 3.68 3.85 1ud7A10 PRO 37 HD3 0.00 0.37 0.27 -0.04 3.65 4.26 1ud7A10 PRO 38 HA 0.01 0.11 0.40 -0.51 4.44 4.45 1ud7A10 PRO 38 HB2 0.01 0.01 0.04 -0.04 2.28 2.30 1ud7A10 PRO 38 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 1ud7A10 PRO 38 HG2 0.02 0.04 0.06 -0.04 2.03 2.10 1ud7A10 PRO 38 HG3 0.02 0.11 -0.01 -0.04 2.03 2.11 1ud7A10 PRO 38 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 1ud7A10 PRO 38 HD3 0.01 0.22 0.19 -0.04 3.65 4.03 1ud7A10 ASP 39 H 0.01 0.13 -0.21 -0.55 8.40 7.78 1ud7A10 ASP 39 HA 0.00 0.07 0.36 -0.75 4.63 4.31 1ud7A10 ASP 39 HB2 0.00 0.07 0.04 -0.04 2.71 2.78 1ud7A10 ASP 39 HB3 0.00 -0.01 0.09 -0.04 2.70 2.74 1ud7A10 GLN 40 H 0.00 0.34 -0.83 -0.55 8.47 7.44 1ud7A10 GLN 40 HA -0.00 0.26 0.84 -0.75 4.36 4.70 1ud7A10 GLN 40 HB2 -0.00 0.10 -0.02 -0.04 2.15 2.19 1ud7A10 GLN 40 HB3 -0.00 -0.14 0.08 -0.04 2.02 1.92 1ud7A10 GLN 40 HG2 -0.00 0.15 -0.19 -0.04 2.40 2.31 1ud7A10 GLN 40 HG3 0.00 -0.04 -0.23 -0.04 2.39 2.08 1ud7A10 GLN 40 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 1ud7A10 GLN 40 HE22 0.00 0.00 -0.02 -0.04 7.69 7.64 1ud7A10 GLN 41 H -0.01 0.61 -0.16 -0.55 8.47 8.37 1ud7A10 GLN 41 HA -0.02 0.09 0.82 -0.75 4.36 4.49 1ud7A10 GLN 41 HB2 -0.01 0.04 0.24 -0.04 2.15 2.38 1ud7A10 GLN 41 HB3 -0.03 -0.09 -0.05 -0.04 2.02 1.81 1ud7A10 GLN 41 HG2 -0.01 -0.04 -0.14 -0.04 2.40 2.17 1ud7A10 GLN 41 HG3 -0.00 0.16 -0.41 -0.04 2.39 2.11 1ud7A10 GLN 41 HE21 0.01 0.44 -0.11 -0.04 6.97 7.27 1ud7A10 GLN 41 HE22 0.03 0.18 0.11 -0.04 7.69 7.97 1ud7A10 ARG 42 H -0.03 0.46 0.25 -0.55 8.46 8.59 1ud7A10 ARG 42 HA -0.05 0.18 0.93 -0.75 4.34 4.64 1ud7A10 ARG 42 HB2 -0.02 0.01 -0.18 -0.04 1.90 1.67 1ud7A10 ARG 42 HB3 -0.03 -0.04 0.10 -0.04 1.80 1.79 1ud7A10 ARG 42 HG2 -0.04 -0.03 -0.34 -0.04 1.67 1.21 1ud7A10 ARG 42 HG3 -0.03 0.04 -0.08 -0.04 1.67 1.56 1ud7A10 ARG 42 HD2 -0.01 0.03 -0.19 -0.04 3.22 3.01 1ud7A10 ARG 42 HD3 -0.01 -0.05 -0.15 -0.04 3.22 2.97 1ud7A10 LEU 43 H -0.10 0.27 0.10 -0.55 8.37 8.09 1ud7A10 LEU 43 HA -0.17 0.32 0.93 -0.75 4.35 4.68 1ud7A10 LEU 43 HB2 -0.22 -0.03 0.11 -0.04 1.64 1.46 1ud7A10 LEU 43 HB3 -0.33 -0.00 -0.07 -0.04 1.64 1.19 1ud7A10 LEU 43 HG -0.18 0.05 -0.18 -0.04 1.64 1.29 1ud7A10 LEU 43 HD13 -0.60 -0.01 -0.14 -0.04 0.93 0.13 1ud7A10 LEU 43 HD23 -0.21 0.00 -0.34 -0.04 0.89 0.31 1ud7A10 ILE 44 H -0.20 0.74 0.29 -0.55 8.25 8.53 1ud7A10 ILE 44 HA -0.14 0.18 0.82 -0.75 4.18 4.28 1ud7A10 ILE 44 HB -0.07 -0.01 0.09 -0.04 1.89 1.85 1ud7A10 ILE 44 HG12 -0.06 0.06 -0.37 -0.04 1.49 1.08 1ud7A10 ILE 44 HG13 0.02 0.01 -0.16 -0.04 1.21 1.04 1ud7A10 ILE 44 HG23 -0.01 -0.05 -0.25 -0.04 0.93 0.59 1ud7A10 ILE 44 HD13 -0.03 0.03 -0.28 -0.04 0.88 0.56 1ud7A10 PHE 45 H -0.09 0.60 0.04 -0.55 8.34 8.34 1ud7A10 PHE 45 HA -0.36 0.19 1.05 -0.75 4.62 4.74 1ud7A10 PHE 45 HB2 -0.26 -0.05 -0.07 -0.04 3.15 2.73 1ud7A10 PHE 45 HB3 -0.23 0.05 0.21 -0.04 3.06 3.05 1ud7A10 PHE 45 HD2 -0.06 -0.07 -0.06 -0.04 7.28 7.05 1ud7A10 PHE 45 HE2 0.05 -0.04 -0.04 -0.04 7.38 7.30 1ud7A10 PHE 45 HZ 0.05 -0.01 -0.00 -0.04 7.32 7.31 1ud7A10 ALA 46 H 0.19 0.23 0.06 -0.55 8.40 8.33 1ud7A10 ALA 46 HA 0.15 0.06 0.33 -0.75 4.34 4.12 1ud7A10 ALA 46 HB3 -0.05 0.03 0.01 -0.04 1.41 1.36 1ud7A10 GLY 47 H 0.07 0.05 -0.22 -0.55 8.43 7.79 1ud7A10 GLY 47 HA2 0.03 0.01 0.23 -0.51 4.01 3.76 1ud7A10 GLY 47 HA3 0.02 0.18 0.50 -0.51 4.01 4.20 1ud7A10 LYS 48 H -0.03 0.21 -0.98 -0.55 8.42 7.07 1ud7A10 LYS 48 HA -0.02 0.15 0.70 -0.75 4.32 4.39 1ud7A10 LYS 48 HB2 -0.15 -0.00 0.20 -0.04 1.87 1.88 1ud7A10 LYS 48 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.68 1ud7A10 LYS 48 HG2 -0.03 -0.01 -0.21 -0.04 1.46 1.16 1ud7A10 LYS 48 HG3 -0.11 0.18 0.09 -0.04 1.46 1.58 1ud7A10 LYS 48 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1ud7A10 LYS 48 HD3 0.10 -0.05 -0.01 -0.04 1.68 1.68 1ud7A10 LYS 48 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.90 1ud7A10 LYS 48 HE3 0.00 0.02 -0.05 -0.04 2.99 2.93 1ud7A10 GLN 49 H -0.03 0.28 0.05 -0.55 8.47 8.22 1ud7A10 GLN 49 HA -0.09 0.17 0.55 -0.75 4.36 4.23 1ud7A10 GLN 49 HB2 -0.03 -0.02 0.02 -0.04 2.15 2.09 1ud7A10 GLN 49 HB3 -0.02 -0.02 0.16 -0.04 2.02 2.09 1ud7A10 GLN 49 HG2 -0.03 0.02 -0.21 -0.04 2.40 2.14 1ud7A10 GLN 49 HG3 -0.04 0.03 -0.09 -0.04 2.39 2.24 1ud7A10 GLN 49 HE21 -0.02 0.04 -0.04 -0.04 6.97 6.92 1ud7A10 GLN 49 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1ud7A10 LEU 50 H -0.21 0.40 0.39 -0.55 8.37 8.40 1ud7A10 LEU 50 HA -0.34 -0.06 0.31 -0.75 4.35 3.50 1ud7A10 LEU 50 HB2 -0.17 -0.04 0.07 -0.04 1.64 1.47 1ud7A10 LEU 50 HB3 -0.17 -0.08 -0.01 -0.04 1.64 1.33 1ud7A10 LEU 50 HG -0.26 0.14 -0.06 -0.04 1.64 1.42 1ud7A10 LEU 50 HD13 -0.24 -0.03 -0.11 -0.04 0.93 0.51 1ud7A10 LEU 50 HD23 -0.73 -0.02 -0.00 -0.04 0.89 0.09 1ud7A10 GLU 51 H 0.17 0.06 0.22 -0.55 8.60 8.51 1ud7A10 GLU 51 HA 0.02 0.26 0.90 -0.75 4.29 4.72 1ud7A10 GLU 51 HB2 0.09 -0.13 0.08 -0.04 2.09 2.09 1ud7A10 GLU 51 HB3 0.04 0.04 0.04 -0.04 1.99 2.07 1ud7A10 GLU 51 HG2 0.03 0.23 -0.07 -0.04 2.34 2.49 1ud7A10 GLU 51 HG3 0.11 -0.04 0.06 -0.04 2.34 2.42 1ud7A10 ASP 52 H 0.03 0.28 0.10 -0.55 8.40 8.27 1ud7A10 ASP 52 HA 0.05 -0.10 0.38 -0.75 4.63 4.21 1ud7A10 ASP 52 HB2 0.02 0.06 0.22 -0.04 2.71 2.97 1ud7A10 ASP 52 HB3 0.03 -0.04 0.15 -0.04 2.70 2.80 1ud7A10 GLY 53 H 0.08 0.78 0.33 -0.55 8.43 9.07 1ud7A10 GLY 53 HA2 0.03 0.12 0.64 -0.51 4.01 4.28 1ud7A10 GLY 53 HA3 0.03 0.04 0.22 -0.51 4.01 3.80 1ud7A10 ARG 54 H 0.10 0.19 0.31 -0.55 8.46 8.51 1ud7A10 ARG 54 HA -0.02 0.25 0.85 -0.75 4.34 4.67 1ud7A10 ARG 54 HB2 0.05 -0.00 0.10 -0.04 1.90 2.01 1ud7A10 ARG 54 HB3 -0.26 -0.02 0.21 -0.04 1.80 1.68 1ud7A10 ARG 54 HG2 0.01 -0.02 -0.13 -0.04 1.67 1.48 1ud7A10 ARG 54 HG3 0.12 -0.02 0.07 -0.04 1.67 1.79 1ud7A10 ARG 54 HD2 -0.08 0.04 -0.00 -0.04 3.22 3.13 1ud7A10 ARG 54 HD3 -0.21 0.00 0.03 -0.04 3.22 3.00 1ud7A10 THR 55 H -0.10 0.17 0.22 -0.55 8.28 8.01 1ud7A10 THR 55 HA 0.10 0.23 1.14 -0.75 4.39 5.11 1ud7A10 THR 55 HB 0.04 0.16 -0.17 -0.04 4.32 4.31 1ud7A10 THR 55 HG23 0.01 0.01 -0.27 -0.04 1.22 0.93 1ud7A10 LEU 56 H 0.13 0.66 0.21 -0.55 8.37 8.82 1ud7A10 LEU 56 HA 0.35 0.11 0.35 -0.75 4.35 4.42 1ud7A10 LEU 56 HB2 0.11 -0.11 0.11 -0.04 1.64 1.71 1ud7A10 LEU 56 HB3 0.20 0.09 -0.01 -0.04 1.64 1.88 1ud7A10 LEU 56 HG 0.15 0.10 0.06 -0.04 1.64 1.90 1ud7A10 LEU 56 HD13 0.02 0.05 -0.06 -0.04 0.93 0.90 1ud7A10 LEU 56 HD23 0.42 0.01 -0.13 -0.04 0.89 1.15 1ud7A10 SER 57 H 0.05 0.08 -0.14 -0.55 8.46 7.91 1ud7A10 SER 57 HA 0.04 0.13 0.34 -0.75 4.49 4.25 1ud7A10 SER 57 HB2 0.00 0.10 -0.01 -0.04 3.95 4.00 1ud7A10 SER 57 HB3 0.02 -0.01 -0.15 -0.04 3.93 3.75 1ud7A10 ASP 58 H -0.07 0.10 -0.55 -0.55 8.40 7.32 1ud7A10 ASP 58 HA -0.14 0.10 0.43 -0.75 4.63 4.28 1ud7A10 ASP 58 HB2 -0.51 0.21 0.19 -0.04 2.71 2.55 1ud7A10 ASP 58 HB3 -0.41 0.04 0.08 -0.04 2.70 2.37 1ud7A10 TYR 59 H -0.03 0.31 -0.30 -0.55 8.29 7.72 1ud7A10 TYR 59 HA -0.06 0.18 0.73 -0.75 4.56 4.65 1ud7A10 TYR 59 HB2 0.06 -0.00 0.06 -0.04 3.06 3.14 1ud7A10 TYR 59 HB3 -0.10 0.03 0.13 -0.04 2.98 3.00 1ud7A10 TYR 59 HD2 0.02 0.03 -0.09 -0.04 7.15 7.06 1ud7A10 TYR 59 HE2 0.02 -0.03 -0.15 -0.04 6.85 6.64 1ud7A10 ASN 60 H 0.02 0.28 -0.58 -0.55 8.53 7.69 1ud7A10 ASN 60 HA 0.03 0.04 0.25 -0.75 4.76 4.33 1ud7A10 ASN 60 HB2 -0.02 -0.00 -0.21 -0.04 2.88 2.61 1ud7A10 ASN 60 HB3 -0.04 0.12 0.13 -0.04 2.79 2.96 1ud7A10 ASN 60 HD21 0.00 0.06 0.02 -0.04 7.03 7.07 1ud7A10 ASN 60 HD22 0.01 -0.04 -0.00 -0.04 7.74 7.66 1ud7A10 ILE 61 H 0.14 0.31 -0.24 -0.55 8.25 7.91 1ud7A10 ILE 61 HA 0.35 0.10 0.43 -0.75 4.18 4.30 1ud7A10 ILE 61 HB 0.19 -0.19 -0.06 -0.04 1.89 1.79 1ud7A10 ILE 61 HG12 0.55 0.12 -0.13 -0.04 1.49 1.99 1ud7A10 ILE 61 HG13 0.34 0.16 0.05 -0.04 1.21 1.72 1ud7A10 ILE 61 HG23 0.22 0.00 -0.25 -0.04 0.93 0.86 1ud7A10 ILE 61 HD13 0.32 -0.02 -0.08 -0.04 0.88 1.05 1ud7A10 GLN 62 H 0.21 0.19 0.18 -0.55 8.47 8.50 1ud7A10 GLN 62 HA 0.08 0.16 0.82 -0.75 4.36 4.66 1ud7A10 GLN 62 HB2 0.10 0.10 -0.00 -0.04 2.15 2.30 1ud7A10 GLN 62 HB3 0.06 -0.08 0.11 -0.04 2.02 2.08 1ud7A10 GLN 62 HG2 0.05 -0.04 -0.08 -0.04 2.40 2.29 1ud7A10 GLN 62 HG3 0.08 0.01 -0.45 -0.04 2.39 1.99 1ud7A10 GLN 62 HE21 0.07 1.00 0.30 -0.04 6.97 8.31 1ud7A10 GLN 62 HE22 0.05 -0.11 0.07 -0.04 7.69 7.66 1ud7A10 LYS 63 H 0.06 0.10 0.11 -0.55 8.42 8.14 1ud7A10 LYS 63 HA 0.04 0.05 0.34 -0.75 4.32 4.00 1ud7A10 LYS 63 HB2 0.03 0.01 0.14 -0.04 1.87 2.01 1ud7A10 LYS 63 HB3 0.05 0.02 0.07 -0.04 1.79 1.89 1ud7A10 LYS 63 HG2 0.05 0.03 -0.02 -0.04 1.46 1.48 1ud7A10 LYS 63 HG3 0.03 -0.03 0.17 -0.04 1.46 1.60 1ud7A10 LYS 63 HD2 -0.01 -0.26 0.15 -0.04 1.69 1.52 1ud7A10 LYS 63 HD3 0.01 0.04 0.08 -0.04 1.68 1.77 1ud7A10 LYS 63 HE2 0.01 0.02 0.05 -0.04 2.99 3.02 1ud7A10 LYS 63 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1ud7A10 GLU 64 H 0.09 0.31 0.20 -0.55 8.60 8.65 1ud7A10 GLU 64 HA 0.41 0.05 0.36 -0.75 4.29 4.36 1ud7A10 GLU 64 HB2 0.11 0.17 0.23 -0.04 2.09 2.55 1ud7A10 GLU 64 HB3 0.13 -0.04 0.16 -0.04 1.99 2.20 1ud7A10 GLU 64 HG2 0.13 -0.02 -0.13 -0.04 2.34 2.28 1ud7A10 GLU 64 HG3 0.09 0.04 -0.60 -0.04 2.34 1.82 1ud7A10 SER 65 H 0.12 0.09 -0.23 -0.55 8.46 7.90 1ud7A10 SER 65 HA 0.12 0.10 0.65 -0.75 4.49 4.61 1ud7A10 SER 65 HB2 0.11 0.16 0.09 -0.04 3.95 4.27 1ud7A10 SER 65 HB3 -0.06 -0.05 -0.08 -0.04 3.93 3.69 1ud7A10 THR 66 H -0.04 0.18 0.21 -0.55 8.28 8.09 1ud7A10 THR 66 HA 0.05 0.39 1.10 -0.75 4.39 5.18 1ud7A10 THR 66 HB 0.03 -0.04 -0.01 -0.04 4.32 4.26 1ud7A10 THR 66 HG23 0.07 0.06 -0.16 -0.04 1.22 1.15 1ud7A10 ILE 67 H -0.07 0.57 0.38 -0.55 8.25 8.59 1ud7A10 ILE 67 HA -0.44 0.20 1.02 -0.75 4.18 4.21 1ud7A10 ILE 67 HB -0.25 0.00 0.02 -0.04 1.89 1.62 1ud7A10 ILE 67 HG12 -0.41 -0.04 -0.16 -0.04 1.49 0.84 1ud7A10 ILE 67 HG13 -1.00 0.10 -0.27 -0.04 1.21 -0.01 1ud7A10 ILE 67 HG23 -0.36 -0.01 -0.17 -0.04 0.93 0.35 1ud7A10 ILE 67 HD13 -0.18 0.01 -0.22 -0.04 0.88 0.45 1ud7A10 HIS 68 H -0.63 0.46 0.31 -0.55 8.41 8.00 1ud7A10 HIS 68 HA -0.06 0.16 0.99 -0.75 4.63 4.96 1ud7A10 HIS 68 HB2 -0.04 -0.02 0.03 -0.04 3.26 3.19 1ud7A10 HIS 68 HB3 -0.03 0.05 0.07 -0.04 3.20 3.24 1ud7A10 HIS 68 HD2 -0.01 -0.04 0.01 -0.04 6.97 6.88 1ud7A10 HIS 68 HE1 0.03 0.04 0.09 -0.04 7.75 7.86 1ud7A10 LEU 69 H 0.02 0.53 0.34 -0.55 8.37 8.72 1ud7A10 LEU 69 HA -0.06 0.29 0.95 -0.75 4.35 4.78 1ud7A10 LEU 69 HB2 -0.06 -0.04 -0.04 -0.04 1.64 1.47 1ud7A10 LEU 69 HB3 -0.01 0.05 0.14 -0.04 1.64 1.78 1ud7A10 LEU 69 HG -0.02 0.05 -0.26 -0.04 1.64 1.37 1ud7A10 LEU 69 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.74 1ud7A10 LEU 69 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.72 1ud7A10 VAL 70 H -0.03 0.57 0.38 -0.55 8.24 8.61 1ud7A10 VAL 70 HA -0.00 0.08 0.86 -0.75 4.13 4.32 1ud7A10 VAL 70 HB -0.01 -0.00 -0.10 -0.04 2.12 1.97 1ud7A10 VAL 70 HG13 0.00 -0.01 0.05 -0.04 0.97 0.98 1ud7A10 VAL 70 HG23 0.01 0.07 -0.31 -0.04 0.95 0.68 1ud7A10 LEU 71 H -0.00 0.10 0.17 -0.55 8.37 8.09 1ud7A10 LEU 71 HA -0.01 0.36 0.68 -0.75 4.35 4.64 1ud7A10 LEU 71 HB2 -0.00 -0.04 0.19 -0.04 1.64 1.75 1ud7A10 LEU 71 HB3 -0.00 -0.06 -0.01 -0.04 1.64 1.52 1ud7A10 LEU 71 HG -0.00 -0.01 0.02 -0.04 1.64 1.61 1ud7A10 LEU 71 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1ud7A10 LEU 71 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 1ud7A10 ARG 72 H -0.01 0.47 0.15 -0.55 8.46 8.52 1ud7A10 ARG 72 HA -0.00 0.11 0.90 -0.75 4.34 4.58 1ud7A10 ARG 72 HB2 -0.01 0.02 -0.18 -0.04 1.90 1.69 1ud7A10 ARG 72 HB3 -0.01 0.14 0.16 -0.04 1.80 2.05 1ud7A10 ARG 72 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.54 1ud7A10 ARG 72 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.57 1ud7A10 ARG 72 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.12 1ud7A10 ARG 72 HD3 -0.00 0.15 0.06 -0.04 3.22 3.38 1ud7A10 LEU 73 H -0.00 0.19 -0.20 -0.55 8.37 7.82 1ud7A10 LEU 73 HA -0.00 0.22 0.74 -0.75 4.35 4.56 1ud7A10 LEU 73 HB2 -0.00 -0.02 -0.02 -0.04 1.64 1.55 1ud7A10 LEU 73 HB3 -0.00 -0.03 -0.07 -0.04 1.64 1.50 1ud7A10 LEU 73 HG 0.00 0.04 0.15 -0.04 1.64 1.79 1ud7A10 LEU 73 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1ud7A10 LEU 73 HD23 -0.00 0.00 -0.18 -0.04 0.89 0.67 1ud7A10 ARG 74 H -0.00 -0.03 -0.17 -0.55 8.46 7.71 1ud7A10 ARG 74 HA -0.00 -0.04 0.31 -0.75 4.34 3.86 1ud7A10 ARG 74 HB2 -0.00 0.19 -0.40 -0.04 1.90 1.64 1ud7A10 ARG 74 HB3 0.00 -0.01 -0.00 -0.04 1.80 1.75 1ud7A10 ARG 74 HG2 -0.00 -0.03 -0.10 -0.04 1.67 1.50 1ud7A10 ARG 74 HG3 0.00 0.03 -0.11 -0.04 1.67 1.55 1ud7A10 ARG 74 HD2 0.00 0.00 -0.08 -0.04 3.22 3.10 1ud7A10 ARG 74 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.11 1ud7A10 GLY 75 H -0.00 0.08 0.04 -0.55 8.43 8.01 1ud7A10 GLY 75 HA2 -0.00 0.11 0.47 -0.51 4.01 4.08 1ud7A10 GLY 75 HA3 -0.00 -0.00 0.32 -0.51 4.01 3.82 1ud7A10 GLY 76 H 0.00 0.32 0.15 -0.55 8.43 8.36 1ud7A10 GLY 76 HA2 0.00 0.23 0.74 -0.51 4.01 4.47 1ud7A10 GLY 76 HA3 0.00 0.07 0.13 -0.51 4.01 3.71