============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 4 1.000 -4.897 9.000 4.853 -99.200 -91.000 PHE 45 1.000 -3.627 -2.202 8.682 -99.200 -91.000 TYR 59 0.840 -3.740 -8.759 3.649 -99.200 -91.000 HIS 68 0.900 6.682 2.582 7.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xqqA37 MET 1 HA -0.05 -0.12 0.25 -0.75 4.52 3.85 1xqqA37 MET 1 HB2 -0.06 -0.07 0.04 -0.04 2.15 2.02 1xqqA37 MET 1 HB3 -0.04 -0.06 0.04 -0.04 2.03 1.93 1xqqA37 MET 1 HG2 -0.05 -0.00 -0.10 -0.04 2.63 2.44 1xqqA37 MET 1 HG3 -0.07 0.00 -0.28 -0.04 2.56 2.17 1xqqA37 MET 1 HE3 -0.07 0.06 -0.34 -0.04 2.10 1.70 1xqqA37 GLN 2 H -0.08 0.04 0.14 -0.55 8.47 8.01 1xqqA37 GLN 2 HA -0.13 0.29 0.92 -0.75 4.36 4.69 1xqqA37 GLN 2 HB2 -0.19 -0.09 0.13 -0.04 2.15 1.96 1xqqA37 GLN 2 HB3 -0.24 0.05 0.02 -0.04 2.02 1.81 1xqqA37 GLN 2 HG2 -0.06 0.04 -0.01 -0.04 2.40 2.32 1xqqA37 GLN 2 HG3 -0.06 -0.03 0.06 -0.04 2.39 2.32 1xqqA37 GLN 2 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1xqqA37 GLN 2 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 1xqqA37 ILE 3 H -0.20 0.62 0.42 -0.55 8.25 8.54 1xqqA37 ILE 3 HA -0.38 -0.00 0.59 -0.75 4.18 3.63 1xqqA37 ILE 3 HB -0.09 0.09 0.08 -0.04 1.89 1.93 1xqqA37 ILE 3 HG12 -0.09 0.12 0.00 -0.04 1.49 1.48 1xqqA37 ILE 3 HG13 -0.08 -0.11 0.01 -0.04 1.21 0.99 1xqqA37 ILE 3 HG23 -0.12 -0.01 -0.08 -0.04 0.93 0.68 1xqqA37 ILE 3 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 1xqqA37 PHE 4 H -0.10 0.74 0.17 -0.55 8.34 8.59 1xqqA37 PHE 4 HA 0.02 0.18 0.87 -0.75 4.62 4.93 1xqqA37 PHE 4 HB2 0.04 -0.04 0.03 -0.04 3.15 3.14 1xqqA37 PHE 4 HB3 0.03 -0.01 -0.19 -0.04 3.06 2.84 1xqqA37 PHE 4 HD2 0.02 0.03 -0.41 -0.04 7.28 6.88 1xqqA37 PHE 4 HE2 0.01 0.15 -0.10 -0.04 7.38 7.40 1xqqA37 PHE 4 HZ 0.01 0.01 -0.08 -0.04 7.32 7.22 1xqqA37 VAL 5 H 0.13 0.86 0.26 -0.55 8.24 8.94 1xqqA37 VAL 5 HA 0.11 0.15 0.79 -0.75 4.13 4.43 1xqqA37 VAL 5 HB 0.05 0.00 0.16 -0.04 2.12 2.29 1xqqA37 VAL 5 HG13 0.03 0.00 -0.24 -0.04 0.97 0.72 1xqqA37 VAL 5 HG23 0.03 0.00 -0.18 -0.04 0.95 0.76 1xqqA37 LYS 6 H 0.14 0.80 0.43 -0.55 8.42 9.24 1xqqA37 LYS 6 HA 0.09 0.09 0.81 -0.75 4.32 4.57 1xqqA37 LYS 6 HB2 0.20 -0.02 0.22 -0.04 1.87 2.23 1xqqA37 LYS 6 HB3 0.10 0.05 0.08 -0.04 1.79 1.97 1xqqA37 LYS 6 HG2 0.07 -0.10 -0.03 -0.04 1.46 1.36 1xqqA37 LYS 6 HG3 0.10 0.11 0.11 -0.04 1.46 1.74 1xqqA37 LYS 6 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1xqqA37 LYS 6 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.55 1xqqA37 LYS 6 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1xqqA37 LYS 6 HE3 -0.07 0.05 -0.03 -0.04 2.99 2.90 1xqqA37 THR 7 H 0.08 0.29 0.31 -0.55 8.28 8.40 1xqqA37 THR 7 HA 0.00 0.28 0.78 -0.75 4.39 4.70 1xqqA37 THR 7 HB 0.01 -0.03 0.26 -0.04 4.32 4.52 1xqqA37 THR 7 HG23 0.02 0.07 0.02 -0.04 1.22 1.29 1xqqA37 LEU 8 H 0.02 0.07 0.22 -0.55 8.37 8.14 1xqqA37 LEU 8 HA 0.26 0.22 0.59 -0.75 4.35 4.67 1xqqA37 LEU 8 HB2 -0.02 0.09 0.12 -0.04 1.64 1.80 1xqqA37 LEU 8 HB3 0.02 -0.07 0.06 -0.04 1.64 1.61 1xqqA37 LEU 8 HG 0.05 0.01 -0.07 -0.04 1.64 1.58 1xqqA37 LEU 8 HD13 0.12 0.01 0.05 -0.04 0.93 1.06 1xqqA37 LEU 8 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 1xqqA37 THR 9 H 0.03 -0.07 0.08 -0.55 8.28 7.77 1xqqA37 THR 9 HA 0.02 0.20 0.78 -0.75 4.39 4.64 1xqqA37 THR 9 HB 0.01 0.06 0.06 -0.04 4.32 4.42 1xqqA37 THR 9 HG23 0.01 0.00 0.04 -0.04 1.22 1.23 1xqqA37 GLY 10 H 0.03 -0.13 0.02 -0.55 8.43 7.81 1xqqA37 GLY 10 HA2 0.02 0.15 0.29 -0.51 4.01 3.95 1xqqA37 GLY 10 HA3 0.01 0.08 0.30 -0.51 4.01 3.89 1xqqA37 LYS 11 H 0.03 -0.09 0.18 -0.55 8.42 7.98 1xqqA37 LYS 11 HA 0.01 0.21 0.76 -0.75 4.32 4.55 1xqqA37 LYS 11 HB2 0.02 0.03 -0.02 -0.04 1.87 1.85 1xqqA37 LYS 11 HB3 0.02 -0.05 0.13 -0.04 1.79 1.86 1xqqA37 LYS 11 HG2 0.03 0.01 -0.24 -0.04 1.46 1.21 1xqqA37 LYS 11 HG3 0.02 0.05 -0.04 -0.04 1.46 1.45 1xqqA37 LYS 11 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1xqqA37 LYS 11 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 1xqqA37 LYS 11 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.91 1xqqA37 LYS 11 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1xqqA37 THR 12 H 0.01 0.20 0.13 -0.55 8.28 8.08 1xqqA37 THR 12 HA 0.05 0.16 0.81 -0.75 4.39 4.66 1xqqA37 THR 12 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 1xqqA37 THR 12 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.95 1xqqA37 ILE 13 H 0.08 0.68 0.10 -0.55 8.25 8.57 1xqqA37 ILE 13 HA 0.05 0.05 0.51 -0.75 4.18 4.04 1xqqA37 ILE 13 HB 0.05 0.03 0.24 -0.04 1.89 2.17 1xqqA37 ILE 13 HG12 0.03 -0.04 -0.11 -0.04 1.49 1.33 1xqqA37 ILE 13 HG13 0.04 0.11 0.04 -0.04 1.21 1.36 1xqqA37 ILE 13 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.73 1xqqA37 ILE 13 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 1xqqA37 THR 14 H 0.07 0.20 0.20 -0.55 8.28 8.21 1xqqA37 THR 14 HA 0.08 0.27 0.85 -0.75 4.39 4.84 1xqqA37 THR 14 HB 0.08 -0.02 0.19 -0.04 4.32 4.53 1xqqA37 THR 14 HG23 0.02 0.01 -0.14 -0.04 1.22 1.06 1xqqA37 LEU 15 H -0.04 0.59 0.41 -0.55 8.37 8.78 1xqqA37 LEU 15 HA -0.01 0.14 0.64 -0.75 4.35 4.36 1xqqA37 LEU 15 HB2 -0.03 -0.02 0.04 -0.04 1.64 1.59 1xqqA37 LEU 15 HB3 -0.02 0.02 -0.08 -0.04 1.64 1.52 1xqqA37 LEU 15 HG 0.01 0.02 -0.30 -0.04 1.64 1.34 1xqqA37 LEU 15 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1xqqA37 LEU 15 HD23 0.00 -0.00 -0.22 -0.04 0.89 0.63 1xqqA37 GLU 16 H -0.02 0.16 0.15 -0.55 8.60 8.33 1xqqA37 GLU 16 HA -0.05 0.20 0.80 -0.75 4.29 4.48 1xqqA37 GLU 16 HB2 -0.03 -0.02 0.03 -0.04 2.09 2.03 1xqqA37 GLU 16 HB3 -0.02 -0.04 0.16 -0.04 1.99 2.05 1xqqA37 GLU 16 HG2 -0.02 -0.00 -0.25 -0.04 2.34 2.02 1xqqA37 GLU 16 HG3 -0.03 0.05 -0.14 -0.04 2.34 2.18 1xqqA37 VAL 17 H -0.05 0.90 0.28 -0.55 8.24 8.82 1xqqA37 VAL 17 HA -0.03 0.02 0.81 -0.75 4.13 4.18 1xqqA37 VAL 17 HB -0.03 -0.05 -0.02 -0.04 2.12 1.98 1xqqA37 VAL 17 HG13 -0.03 -0.04 -0.28 -0.04 0.97 0.58 1xqqA37 VAL 17 HG23 -0.06 0.02 -0.15 -0.04 0.95 0.72 1xqqA37 GLU 18 H -0.02 0.10 0.15 -0.55 8.60 8.29 1xqqA37 GLU 18 HA -0.02 0.42 0.97 -0.75 4.29 4.90 1xqqA37 GLU 18 HB2 -0.01 -0.08 0.11 -0.04 2.09 2.06 1xqqA37 GLU 18 HB3 -0.01 -0.00 0.10 -0.04 1.99 2.03 1xqqA37 GLU 18 HG2 -0.02 0.19 -0.17 -0.04 2.34 2.30 1xqqA37 GLU 18 HG3 -0.02 -0.02 -0.12 -0.04 2.34 2.14 1xqqA37 PRO 19 HA -0.02 0.11 -0.01 -0.51 4.44 4.00 1xqqA37 PRO 19 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.23 1xqqA37 PRO 19 HB3 -0.03 0.16 0.01 -0.04 2.02 2.12 1xqqA37 PRO 19 HG2 -0.01 -0.01 -0.00 -0.04 2.03 1.97 1xqqA37 PRO 19 HG3 -0.02 0.11 0.04 -0.04 2.03 2.12 1xqqA37 PRO 19 HD2 -0.02 0.07 0.18 -0.04 3.68 3.87 1xqqA37 PRO 19 HD3 -0.02 0.35 0.17 -0.04 3.65 4.10 1xqqA37 SER 20 H -0.01 0.14 -0.25 -0.55 8.46 7.78 1xqqA37 SER 20 HA -0.01 0.05 0.70 -0.75 4.49 4.48 1xqqA37 SER 20 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.88 1xqqA37 SER 20 HB3 -0.01 0.01 0.10 -0.04 3.93 4.00 1xqqA37 ASP 21 H -0.01 0.36 -0.03 -0.55 8.40 8.17 1xqqA37 ASP 21 HA -0.00 0.13 0.75 -0.75 4.63 4.75 1xqqA37 ASP 21 HB2 -0.01 0.14 0.15 -0.04 2.71 2.95 1xqqA37 ASP 21 HB3 -0.00 -0.13 0.19 -0.04 2.70 2.71 1xqqA37 THR 22 H 0.00 0.04 0.16 -0.55 8.28 7.94 1xqqA37 THR 22 HA 0.03 0.30 0.65 -0.75 4.39 4.62 1xqqA37 THR 22 HB 0.03 0.11 0.33 -0.04 4.32 4.76 1xqqA37 THR 22 HG23 0.01 0.00 -0.31 -0.04 1.22 0.88 1xqqA37 ILE 23 H 0.06 0.45 0.28 -0.55 8.25 8.48 1xqqA37 ILE 23 HA 0.00 0.07 0.75 -0.75 4.18 4.24 1xqqA37 ILE 23 HB 0.04 0.14 0.21 -0.04 1.89 2.24 1xqqA37 ILE 23 HG12 0.13 0.14 0.05 -0.04 1.49 1.78 1xqqA37 ILE 23 HG13 0.04 0.03 -0.03 -0.04 1.21 1.21 1xqqA37 ILE 23 HG23 -0.02 -0.01 -0.00 -0.04 0.93 0.86 1xqqA37 ILE 23 HD13 -0.07 -0.00 -0.13 -0.04 0.88 0.64 1xqqA37 GLU 24 H 0.02 0.21 -0.07 -0.55 8.60 8.21 1xqqA37 GLU 24 HA 0.01 0.11 0.54 -0.75 4.29 4.18 1xqqA37 GLU 24 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 1xqqA37 GLU 24 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 1xqqA37 GLU 24 HG2 0.00 0.01 -0.18 -0.04 2.34 2.13 1xqqA37 GLU 24 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1xqqA37 ASN 25 H 0.00 0.05 -0.37 -0.55 8.53 7.67 1xqqA37 ASN 25 HA -0.00 0.08 0.38 -0.75 4.76 4.46 1xqqA37 ASN 25 HB2 -0.00 -0.08 0.10 -0.04 2.88 2.86 1xqqA37 ASN 25 HB3 -0.00 0.20 0.11 -0.04 2.79 3.05 1xqqA37 ASN 25 HD21 -0.00 -0.02 0.04 -0.04 7.03 7.00 1xqqA37 ASN 25 HD22 -0.01 0.06 0.02 -0.04 7.74 7.77 1xqqA37 VAL 26 H -0.01 0.26 -0.24 -0.55 8.24 7.70 1xqqA37 VAL 26 HA -0.01 0.05 0.21 -0.75 4.13 3.62 1xqqA37 VAL 26 HB -0.01 0.13 0.15 -0.04 2.12 2.35 1xqqA37 VAL 26 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.76 1xqqA37 VAL 26 HG23 -0.02 0.03 0.01 -0.04 0.95 0.93 1xqqA37 LYS 27 H -0.01 0.53 -0.05 -0.55 8.42 8.34 1xqqA37 LYS 27 HA -0.01 0.02 0.39 -0.75 4.32 3.97 1xqqA37 LYS 27 HB2 -0.00 0.06 0.11 -0.04 1.87 2.00 1xqqA37 LYS 27 HB3 -0.00 0.09 0.11 -0.04 1.79 1.94 1xqqA37 LYS 27 HG2 -0.00 -0.04 -0.15 -0.04 1.46 1.22 1xqqA37 LYS 27 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.42 1xqqA37 LYS 27 HD2 0.00 -0.08 -0.01 -0.04 1.69 1.57 1xqqA37 LYS 27 HD3 -0.00 0.06 0.02 -0.04 1.68 1.72 1xqqA37 LYS 27 HE2 -0.01 0.15 -0.05 -0.04 2.99 3.05 1xqqA37 LYS 27 HE3 -0.00 -0.06 -0.06 -0.04 2.99 2.83 1xqqA37 ALA 28 H -0.00 0.39 -0.38 -0.55 8.40 7.86 1xqqA37 ALA 28 HA -0.00 0.03 0.59 -0.75 4.34 4.20 1xqqA37 ALA 28 HB3 -0.00 0.05 0.07 -0.04 1.41 1.48 1xqqA37 LYS 29 H -0.00 0.45 -0.14 -0.55 8.42 8.17 1xqqA37 LYS 29 HA -0.00 0.08 0.65 -0.75 4.32 4.29 1xqqA37 LYS 29 HB2 -0.01 0.05 0.05 -0.04 1.87 1.92 1xqqA37 LYS 29 HB3 -0.00 -0.05 0.11 -0.04 1.79 1.80 1xqqA37 LYS 29 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.45 1xqqA37 LYS 29 HG3 -0.01 0.12 0.08 -0.04 1.46 1.62 1xqqA37 LYS 29 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.53 1xqqA37 LYS 29 HD3 -0.01 -0.09 -0.04 -0.04 1.68 1.51 1xqqA37 LYS 29 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1xqqA37 LYS 29 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 1xqqA37 ILE 30 H -0.00 0.45 -0.17 -0.55 8.25 7.98 1xqqA37 ILE 30 HA 0.00 -0.03 0.67 -0.75 4.18 4.07 1xqqA37 ILE 30 HB -0.00 0.20 0.10 -0.04 1.89 2.14 1xqqA37 ILE 30 HG12 0.00 -0.05 -0.06 -0.04 1.49 1.34 1xqqA37 ILE 30 HG13 -0.00 0.27 0.03 -0.04 1.21 1.47 1xqqA37 ILE 30 HG23 -0.00 -0.02 -0.00 -0.04 0.93 0.87 1xqqA37 ILE 30 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.74 1xqqA37 GLN 31 H -0.00 0.28 -0.25 -0.55 8.47 7.95 1xqqA37 GLN 31 HA -0.00 0.08 0.43 -0.75 4.36 4.12 1xqqA37 GLN 31 HB2 -0.00 0.10 0.21 -0.04 2.15 2.42 1xqqA37 GLN 31 HB3 -0.00 0.12 0.23 -0.04 2.02 2.33 1xqqA37 GLN 31 HG2 -0.00 0.02 -0.06 -0.04 2.40 2.32 1xqqA37 GLN 31 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.36 1xqqA37 GLN 31 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 1xqqA37 GLN 31 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.62 1xqqA37 ASP 32 H -0.00 0.58 -0.10 -0.55 8.40 8.33 1xqqA37 ASP 32 HA -0.00 0.04 0.18 -0.75 4.63 4.10 1xqqA37 ASP 32 HB2 -0.00 0.07 0.11 -0.04 2.71 2.85 1xqqA37 ASP 32 HB3 -0.00 -0.03 0.13 -0.04 2.70 2.76 1xqqA37 LYS 33 H 0.00 0.40 -0.18 -0.55 8.42 8.09 1xqqA37 LYS 33 HA 0.00 0.12 0.58 -0.75 4.32 4.27 1xqqA37 LYS 33 HB2 0.00 0.01 0.17 -0.04 1.87 2.01 1xqqA37 LYS 33 HB3 0.01 -0.05 0.23 -0.04 1.79 1.93 1xqqA37 LYS 33 HG2 0.01 -0.04 0.00 -0.04 1.46 1.39 1xqqA37 LYS 33 HG3 0.01 0.01 -0.11 -0.04 1.46 1.32 1xqqA37 LYS 33 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 1xqqA37 LYS 33 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1xqqA37 LYS 33 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 1xqqA37 LYS 33 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1xqqA37 GLU 34 H 0.00 0.10 0.06 -0.55 8.60 8.21 1xqqA37 GLU 34 HA 0.01 0.03 0.17 -0.75 4.29 3.74 1xqqA37 GLU 34 HB2 0.01 -0.06 0.10 -0.04 2.09 2.10 1xqqA37 GLU 34 HB3 0.00 0.05 0.16 -0.04 1.99 2.16 1xqqA37 GLU 34 HG2 0.01 -0.05 -0.07 -0.04 2.34 2.19 1xqqA37 GLU 34 HG3 0.00 0.06 -0.37 -0.04 2.34 2.00 1xqqA37 GLY 35 H 0.00 0.43 -0.07 -0.55 8.43 8.25 1xqqA37 GLY 35 HA2 0.00 0.15 0.25 -0.51 4.01 3.90 1xqqA37 GLY 35 HA3 0.00 0.10 0.85 -0.51 4.01 4.45 1xqqA37 ILE 36 H -0.00 0.24 -0.02 -0.55 8.25 7.93 1xqqA37 ILE 36 HA -0.00 0.20 0.93 -0.75 4.18 4.55 1xqqA37 ILE 36 HB -0.01 -0.07 0.02 -0.04 1.89 1.80 1xqqA37 ILE 36 HG12 -0.00 0.10 -0.12 -0.04 1.49 1.43 1xqqA37 ILE 36 HG13 -0.00 -0.08 -0.24 -0.04 1.21 0.84 1xqqA37 ILE 36 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.83 1xqqA37 ILE 36 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1xqqA37 PRO 37 HA -0.00 0.13 0.22 -0.51 4.44 4.28 1xqqA37 PRO 37 HB2 -0.00 -0.12 0.00 -0.04 2.28 2.11 1xqqA37 PRO 37 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 1xqqA37 PRO 37 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 1xqqA37 PRO 37 HG3 -0.00 0.10 0.02 -0.04 2.03 2.11 1xqqA37 PRO 37 HD2 -0.01 0.05 0.14 -0.04 3.68 3.83 1xqqA37 PRO 37 HD3 -0.00 0.28 0.17 -0.04 3.65 4.06 1xqqA37 PRO 38 HA -0.01 0.16 -0.01 -0.51 4.44 4.07 1xqqA37 PRO 38 HB2 -0.00 0.03 0.02 -0.04 2.28 2.28 1xqqA37 PRO 38 HB3 -0.00 0.08 0.06 -0.04 2.02 2.12 1xqqA37 PRO 38 HG2 -0.00 -0.00 0.04 -0.04 2.03 2.03 1xqqA37 PRO 38 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 1xqqA37 PRO 38 HD2 -0.00 0.10 0.21 -0.04 3.68 3.95 1xqqA37 PRO 38 HD3 -0.00 0.22 0.20 -0.04 3.65 4.03 1xqqA37 ASP 39 H -0.00 0.11 -0.23 -0.55 8.40 7.73 1xqqA37 ASP 39 HA -0.00 0.15 0.55 -0.75 4.63 4.57 1xqqA37 ASP 39 HB2 -0.00 0.06 -0.01 -0.04 2.71 2.72 1xqqA37 ASP 39 HB3 -0.00 -0.02 0.04 -0.04 2.70 2.68 1xqqA37 GLN 40 H -0.01 0.12 -0.28 -0.55 8.47 7.75 1xqqA37 GLN 40 HA -0.01 0.27 0.81 -0.75 4.36 4.67 1xqqA37 GLN 40 HB2 -0.01 0.14 0.04 -0.04 2.15 2.28 1xqqA37 GLN 40 HB3 -0.01 -0.06 0.09 -0.04 2.02 1.99 1xqqA37 GLN 40 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 1xqqA37 GLN 40 HG3 -0.01 -0.08 -0.08 -0.04 2.39 2.19 1xqqA37 GLN 40 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 1xqqA37 GLN 40 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 1xqqA37 GLN 41 H -0.01 0.13 -0.54 -0.55 8.47 7.50 1xqqA37 GLN 41 HA -0.03 0.15 0.71 -0.75 4.36 4.44 1xqqA37 GLN 41 HB2 -0.01 0.08 0.08 -0.04 2.15 2.26 1xqqA37 GLN 41 HB3 -0.02 -0.07 -0.13 -0.04 2.02 1.75 1xqqA37 GLN 41 HG2 -0.02 -0.01 -0.14 -0.04 2.40 2.19 1xqqA37 GLN 41 HG3 -0.01 0.18 -0.24 -0.04 2.39 2.28 1xqqA37 GLN 41 HE21 -0.01 0.47 -0.18 -0.04 6.97 7.21 1xqqA37 GLN 41 HE22 -0.01 0.12 0.03 -0.04 7.69 7.79 1xqqA37 ARG 42 H -0.05 0.46 0.24 -0.55 8.46 8.57 1xqqA37 ARG 42 HA -0.02 0.13 0.51 -0.75 4.34 4.21 1xqqA37 ARG 42 HB2 -0.01 0.10 -0.09 -0.04 1.90 1.86 1xqqA37 ARG 42 HB3 -0.02 -0.05 -0.14 -0.04 1.80 1.55 1xqqA37 ARG 42 HG2 -0.01 -0.03 -0.31 -0.04 1.67 1.27 1xqqA37 ARG 42 HG3 -0.00 0.02 0.03 -0.04 1.67 1.68 1xqqA37 ARG 42 HD2 -0.00 0.01 -0.11 -0.04 3.22 3.08 1xqqA37 ARG 42 HD3 0.01 -0.05 -0.09 -0.04 3.22 3.04 1xqqA37 LEU 43 H -0.02 0.24 0.14 -0.55 8.37 8.18 1xqqA37 LEU 43 HA -0.03 0.33 1.08 -0.75 4.35 4.98 1xqqA37 LEU 43 HB2 -0.03 -0.02 0.09 -0.04 1.64 1.64 1xqqA37 LEU 43 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.55 1xqqA37 LEU 43 HG -0.02 0.07 -0.21 -0.04 1.64 1.44 1xqqA37 LEU 43 HD13 -0.02 -0.01 -0.19 -0.04 0.93 0.66 1xqqA37 LEU 43 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.70 1xqqA37 ILE 44 H 0.02 0.95 0.44 -0.55 8.25 9.10 1xqqA37 ILE 44 HA 0.03 0.24 0.93 -0.75 4.18 4.63 1xqqA37 ILE 44 HB 0.11 -0.03 -0.00 -0.04 1.89 1.92 1xqqA37 ILE 44 HG12 -0.01 0.02 -0.20 -0.04 1.49 1.26 1xqqA37 ILE 44 HG13 0.06 -0.00 -0.18 -0.04 1.21 1.05 1xqqA37 ILE 44 HG23 0.03 -0.00 -0.47 -0.04 0.93 0.45 1xqqA37 ILE 44 HD13 0.01 -0.01 -0.32 -0.04 0.88 0.52 1xqqA37 PHE 45 H 0.09 0.60 0.20 -0.55 8.34 8.68 1xqqA37 PHE 45 HA -0.00 0.07 0.95 -0.75 4.62 4.89 1xqqA37 PHE 45 HB2 -0.09 -0.03 -0.08 -0.04 3.15 2.92 1xqqA37 PHE 45 HB3 -0.11 -0.00 0.07 -0.04 3.06 2.98 1xqqA37 PHE 45 HD2 -0.01 0.04 0.03 -0.04 7.28 7.29 1xqqA37 PHE 45 HE2 0.02 -0.01 0.03 -0.04 7.38 7.38 1xqqA37 PHE 45 HZ 0.02 -0.03 0.04 -0.04 7.32 7.31 1xqqA37 ALA 46 H -0.47 0.24 0.09 -0.55 8.40 7.71 1xqqA37 ALA 46 HA -0.30 0.07 0.41 -0.75 4.34 3.77 1xqqA37 ALA 46 HB3 -0.36 0.06 0.17 -0.04 1.41 1.23 1xqqA37 GLY 47 H -0.10 0.24 0.30 -0.55 8.43 8.32 1xqqA37 GLY 47 HA2 -0.03 0.15 0.60 -0.51 4.01 4.23 1xqqA37 GLY 47 HA3 -0.03 -0.01 0.21 -0.51 4.01 3.67 1xqqA37 LYS 48 H -0.01 0.44 0.06 -0.55 8.42 8.35 1xqqA37 LYS 48 HA 0.02 0.12 0.89 -0.75 4.32 4.60 1xqqA37 LYS 48 HB2 0.06 0.04 0.07 -0.04 1.87 2.01 1xqqA37 LYS 48 HB3 0.04 0.00 -0.05 -0.04 1.79 1.75 1xqqA37 LYS 48 HG2 0.02 -0.15 0.14 -0.04 1.46 1.43 1xqqA37 LYS 48 HG3 0.09 0.05 0.10 -0.04 1.46 1.66 1xqqA37 LYS 48 HD2 0.14 0.01 -0.02 -0.04 1.69 1.78 1xqqA37 LYS 48 HD3 0.08 -0.03 -0.00 -0.04 1.68 1.68 1xqqA37 LYS 48 HE2 0.12 -0.05 0.01 -0.04 2.99 3.02 1xqqA37 LYS 48 HE3 0.26 0.03 -0.00 -0.04 2.99 3.24 1xqqA37 GLN 49 H 0.03 0.13 0.17 -0.55 8.47 8.26 1xqqA37 GLN 49 HA 0.01 0.18 0.84 -0.75 4.36 4.65 1xqqA37 GLN 49 HB2 0.02 0.10 0.02 -0.04 2.15 2.24 1xqqA37 GLN 49 HB3 0.02 -0.01 0.02 -0.04 2.02 2.00 1xqqA37 GLN 49 HG2 0.03 -0.03 0.09 -0.04 2.40 2.45 1xqqA37 GLN 49 HG3 0.04 -0.01 -0.06 -0.04 2.39 2.32 1xqqA37 GLN 49 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.88 1xqqA37 GLN 49 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.62 1xqqA37 LEU 50 H -0.02 0.68 0.40 -0.55 8.37 8.89 1xqqA37 LEU 50 HA -0.05 0.05 0.70 -0.75 4.35 4.30 1xqqA37 LEU 50 HB2 -0.07 0.00 0.17 -0.04 1.64 1.71 1xqqA37 LEU 50 HB3 -0.19 -0.03 0.06 -0.04 1.64 1.44 1xqqA37 LEU 50 HG -0.10 0.08 -0.05 -0.04 1.64 1.53 1xqqA37 LEU 50 HD13 -0.14 -0.03 -0.15 -0.04 0.93 0.58 1xqqA37 LEU 50 HD23 -0.74 0.01 -0.10 -0.04 0.89 0.02 1xqqA37 GLU 51 H 0.24 0.08 0.11 -0.55 8.60 8.48 1xqqA37 GLU 51 HA 0.07 0.17 0.55 -0.75 4.29 4.33 1xqqA37 GLU 51 HB2 0.06 -0.05 0.14 -0.04 2.09 2.21 1xqqA37 GLU 51 HB3 0.11 0.09 0.05 -0.04 1.99 2.21 1xqqA37 GLU 51 HG2 0.23 0.03 -0.06 -0.04 2.34 2.50 1xqqA37 GLU 51 HG3 0.09 -0.15 -0.26 -0.04 2.34 1.98 1xqqA37 ASP 52 H 0.05 0.12 0.13 -0.55 8.40 8.15 1xqqA37 ASP 52 HA 0.04 0.25 1.00 -0.75 4.63 5.16 1xqqA37 ASP 52 HB2 0.02 -0.01 0.16 -0.04 2.71 2.84 1xqqA37 ASP 52 HB3 0.02 -0.05 0.06 -0.04 2.70 2.69 1xqqA37 GLY 53 H 0.03 0.15 0.11 -0.55 8.43 8.18 1xqqA37 GLY 53 HA2 0.02 0.08 0.45 -0.51 4.01 4.05 1xqqA37 GLY 53 HA3 0.01 0.06 0.36 -0.51 4.01 3.93 1xqqA37 ARG 54 H 0.07 0.40 -0.11 -0.55 8.46 8.27 1xqqA37 ARG 54 HA -0.03 0.11 0.78 -0.75 4.34 4.45 1xqqA37 ARG 54 HB2 -0.06 0.02 -0.22 -0.04 1.90 1.60 1xqqA37 ARG 54 HB3 0.08 -0.01 -0.07 -0.04 1.80 1.76 1xqqA37 ARG 54 HG2 -0.37 0.10 -0.07 -0.04 1.67 1.29 1xqqA37 ARG 54 HG3 -0.18 -0.04 0.10 -0.04 1.67 1.50 1xqqA37 ARG 54 HD2 -0.27 -0.01 -0.04 -0.04 3.22 2.85 1xqqA37 ARG 54 HD3 -1.09 0.02 -0.07 -0.04 3.22 2.05 1xqqA37 THR 55 H -0.03 0.14 0.13 -0.55 8.28 7.97 1xqqA37 THR 55 HA 0.03 0.27 0.51 -0.75 4.39 4.44 1xqqA37 THR 55 HB 0.00 0.14 0.12 -0.04 4.32 4.55 1xqqA37 THR 55 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.15 1xqqA37 LEU 56 H 0.02 0.56 0.20 -0.55 8.37 8.60 1xqqA37 LEU 56 HA 0.06 0.06 0.45 -0.75 4.35 4.17 1xqqA37 LEU 56 HB2 -0.01 0.10 0.13 -0.04 1.64 1.82 1xqqA37 LEU 56 HB3 -0.03 0.03 -0.06 -0.04 1.64 1.54 1xqqA37 LEU 56 HG 0.01 0.03 -0.15 -0.04 1.64 1.48 1xqqA37 LEU 56 HD13 -0.02 0.02 -0.20 -0.04 0.93 0.68 1xqqA37 LEU 56 HD23 -0.04 -0.00 -0.15 -0.04 0.89 0.66 1xqqA37 SER 57 H 0.00 0.45 0.08 -0.55 8.46 8.45 1xqqA37 SER 57 HA -0.01 0.12 0.55 -0.75 4.49 4.39 1xqqA37 SER 57 HB2 -0.01 0.14 0.09 -0.04 3.95 4.12 1xqqA37 SER 57 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.87 1xqqA37 ASP 58 H -0.01 0.04 -0.30 -0.55 8.40 7.58 1xqqA37 ASP 58 HA -0.04 0.12 0.42 -0.75 4.63 4.38 1xqqA37 ASP 58 HB2 -0.05 -0.06 0.11 -0.04 2.71 2.67 1xqqA37 ASP 58 HB3 -0.12 0.05 0.10 -0.04 2.70 2.69 1xqqA37 TYR 59 H 0.07 0.36 -0.29 -0.55 8.29 7.88 1xqqA37 TYR 59 HA -0.03 0.04 0.31 -0.75 4.56 4.13 1xqqA37 TYR 59 HB2 -0.08 0.09 0.03 -0.04 3.06 3.07 1xqqA37 TYR 59 HB3 -0.12 -0.01 -0.00 -0.04 2.98 2.80 1xqqA37 TYR 59 HD2 -0.01 0.11 -0.10 -0.04 7.15 7.11 1xqqA37 TYR 59 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.74 1xqqA37 ASN 60 H 0.02 0.25 -0.81 -0.55 8.53 7.43 1xqqA37 ASN 60 HA -0.01 0.03 0.25 -0.75 4.76 4.27 1xqqA37 ASN 60 HB2 0.02 0.06 -0.17 -0.04 2.88 2.75 1xqqA37 ASN 60 HB3 0.04 0.11 -0.25 -0.04 2.79 2.65 1xqqA37 ASN 60 HD21 0.05 -0.01 -0.01 -0.04 7.03 7.02 1xqqA37 ASN 60 HD22 0.04 -0.05 0.00 -0.04 7.74 7.69 1xqqA37 ILE 61 H -0.07 0.42 -0.05 -0.55 8.25 8.00 1xqqA37 ILE 61 HA -0.25 -0.01 0.69 -0.75 4.18 3.86 1xqqA37 ILE 61 HB -0.14 -0.05 -0.05 -0.04 1.89 1.61 1xqqA37 ILE 61 HG12 -0.21 0.02 -0.19 -0.04 1.49 1.07 1xqqA37 ILE 61 HG13 -0.35 -0.08 -0.11 -0.04 1.21 0.63 1xqqA37 ILE 61 HG23 -0.18 0.02 -0.15 -0.04 0.93 0.57 1xqqA37 ILE 61 HD13 -1.11 0.06 -0.21 -0.04 0.88 -0.42 1xqqA37 GLN 62 H -0.08 0.13 0.07 -0.55 8.47 8.04 1xqqA37 GLN 62 HA -0.04 0.15 0.61 -0.75 4.36 4.33 1xqqA37 GLN 62 HB2 -0.01 -0.07 0.10 -0.04 2.15 2.14 1xqqA37 GLN 62 HB3 -0.01 0.02 -0.13 -0.04 2.02 1.86 1xqqA37 GLN 62 HG2 0.02 -0.07 -0.03 -0.04 2.40 2.27 1xqqA37 GLN 62 HG3 0.02 0.19 -0.19 -0.04 2.39 2.37 1xqqA37 GLN 62 HE21 0.03 0.01 -0.01 -0.04 6.97 6.95 1xqqA37 GLN 62 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 1xqqA37 LYS 63 H -0.02 0.10 0.10 -0.55 8.42 8.05 1xqqA37 LYS 63 HA -0.07 0.12 0.60 -0.75 4.32 4.22 1xqqA37 LYS 63 HB2 -0.01 -0.02 0.16 -0.04 1.87 1.96 1xqqA37 LYS 63 HB3 -0.02 0.01 0.04 -0.04 1.79 1.77 1xqqA37 LYS 63 HG2 -0.03 0.03 0.11 -0.04 1.46 1.52 1xqqA37 LYS 63 HG3 -0.02 -0.03 0.11 -0.04 1.46 1.48 1xqqA37 LYS 63 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.68 1xqqA37 LYS 63 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.66 1xqqA37 LYS 63 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1xqqA37 LYS 63 HE3 -0.02 0.04 0.04 -0.04 2.99 3.01 1xqqA37 GLU 64 H -0.18 0.73 0.30 -0.55 8.60 8.91 1xqqA37 GLU 64 HA -0.54 -0.00 0.22 -0.75 4.29 3.22 1xqqA37 GLU 64 HB2 0.06 0.22 -0.32 -0.04 2.09 2.00 1xqqA37 GLU 64 HB3 0.29 -0.03 0.10 -0.04 1.99 2.31 1xqqA37 GLU 64 HG2 -0.13 -0.02 -0.06 -0.04 2.34 2.10 1xqqA37 GLU 64 HG3 -0.06 -0.07 -0.15 -0.04 2.34 2.02 1xqqA37 SER 65 H -0.10 0.23 0.05 -0.55 8.46 8.10 1xqqA37 SER 65 HA 0.18 0.13 0.84 -0.75 4.49 4.88 1xqqA37 SER 65 HB2 0.02 0.00 -0.10 -0.04 3.95 3.84 1xqqA37 SER 65 HB3 -0.01 0.00 0.00 -0.04 3.93 3.89 1xqqA37 THR 66 H 0.24 0.16 0.19 -0.55 8.28 8.33 1xqqA37 THR 66 HA 0.26 0.21 0.81 -0.75 4.39 4.91 1xqqA37 THR 66 HB 0.10 0.05 0.01 -0.04 4.32 4.44 1xqqA37 THR 66 HG23 0.14 0.02 -0.01 -0.04 1.22 1.32 1xqqA37 LEU 67 H 0.18 0.69 0.47 -0.55 8.37 9.16 1xqqA37 LEU 67 HA 0.22 0.16 0.76 -0.75 4.35 4.73 1xqqA37 LEU 67 HB2 0.09 -0.01 -0.01 -0.04 1.64 1.66 1xqqA37 LEU 67 HB3 0.08 -0.00 -0.03 -0.04 1.64 1.65 1xqqA37 LEU 67 HG 0.12 0.03 -0.10 -0.04 1.64 1.65 1xqqA37 LEU 67 HD13 0.01 -0.01 -0.29 -0.04 0.93 0.60 1xqqA37 LEU 67 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 1xqqA37 HIS 68 H 0.15 0.80 0.39 -0.55 8.41 9.20 1xqqA37 HIS 68 HA 0.03 0.22 1.02 -0.75 4.63 5.14 1xqqA37 HIS 68 HB2 0.00 -0.01 -0.02 -0.04 3.26 3.20 1xqqA37 HIS 68 HB3 0.00 -0.03 0.10 -0.04 3.20 3.23 1xqqA37 HIS 68 HD2 0.01 0.07 -0.16 -0.04 6.97 6.84 1xqqA37 HIS 68 HE1 -0.00 -0.06 -0.10 -0.04 7.75 7.54 1xqqA37 LEU 69 H -0.18 0.90 0.29 -0.55 8.37 8.84 1xqqA37 LEU 69 HA -0.15 0.27 1.04 -0.75 4.35 4.76 1xqqA37 LEU 69 HB2 -0.05 -0.10 -0.02 -0.04 1.64 1.43 1xqqA37 LEU 69 HB3 -0.08 -0.01 0.18 -0.04 1.64 1.68 1xqqA37 LEU 69 HG -0.08 0.18 -0.06 -0.04 1.64 1.64 1xqqA37 LEU 69 HD13 -0.04 0.05 -0.09 -0.04 0.93 0.81 1xqqA37 LEU 69 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 1xqqA37 VAL 70 H -0.19 0.37 0.16 -0.55 8.24 8.02 1xqqA37 VAL 70 HA -0.22 0.10 0.66 -0.75 4.13 3.91 1xqqA37 VAL 70 HB -0.04 -0.04 0.06 -0.04 2.12 2.05 1xqqA37 VAL 70 HG13 -0.04 0.00 -0.17 -0.04 0.97 0.72 1xqqA37 VAL 70 HG23 -0.05 0.00 -0.21 -0.04 0.95 0.66 1xqqA37 LEU 71 H -0.04 0.11 0.12 -0.55 8.37 8.02 1xqqA37 LEU 71 HA -0.03 0.36 0.77 -0.75 4.35 4.69 1xqqA37 LEU 71 HB2 -0.02 -0.05 0.05 -0.04 1.64 1.59 1xqqA37 LEU 71 HB3 -0.01 -0.06 0.17 -0.04 1.64 1.70 1xqqA37 LEU 71 HG -0.01 0.02 -0.31 -0.04 1.64 1.30 1xqqA37 LEU 71 HD13 -0.01 0.02 0.03 -0.04 0.93 0.92 1xqqA37 LEU 71 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 1xqqA37 ARG 72 H -0.02 0.67 0.12 -0.55 8.46 8.68 1xqqA37 ARG 72 HA -0.01 -0.06 0.62 -0.75 4.34 4.13 1xqqA37 ARG 72 HB2 -0.01 -0.10 -0.48 -0.04 1.90 1.27 1xqqA37 ARG 72 HB3 -0.01 0.34 -0.14 -0.04 1.80 1.95 1xqqA37 ARG 72 HG2 -0.00 0.20 -0.10 -0.04 1.67 1.73 1xqqA37 ARG 72 HG3 -0.00 -0.14 -0.07 -0.04 1.67 1.41 1xqqA37 ARG 72 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.08 1xqqA37 ARG 72 HD3 -0.00 0.06 -0.05 -0.04 3.22 3.18 1xqqA37 LEU 73 H -0.00 0.06 0.06 -0.55 8.37 7.94 1xqqA37 LEU 73 HA -0.00 0.14 0.65 -0.75 4.35 4.39 1xqqA37 LEU 73 HB2 0.00 0.03 0.01 -0.04 1.64 1.64 1xqqA37 LEU 73 HB3 0.00 -0.13 0.16 -0.04 1.64 1.63 1xqqA37 LEU 73 HG -0.00 0.04 0.01 -0.04 1.64 1.65 1xqqA37 LEU 73 HD13 0.00 -0.02 0.01 -0.04 0.93 0.89 1xqqA37 LEU 73 HD23 -0.00 -0.00 -0.20 -0.04 0.89 0.64 1xqqA37 ARG 74 H 0.00 0.08 0.13 -0.55 8.46 8.11 1xqqA37 ARG 74 HA 0.00 0.13 0.63 -0.75 4.34 4.34 1xqqA37 ARG 74 HB2 0.00 -0.02 0.14 -0.04 1.90 1.98 1xqqA37 ARG 74 HB3 0.00 0.00 0.05 -0.04 1.80 1.81 1xqqA37 ARG 74 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.61 1xqqA37 ARG 74 HG3 0.00 0.00 0.02 -0.04 1.67 1.66 1xqqA37 ARG 74 HD2 0.00 -0.01 0.01 -0.04 3.22 3.17 1xqqA37 ARG 74 HD3 0.00 0.05 -0.03 -0.04 3.22 3.20 1xqqA37 GLY 75 H 0.00 0.18 0.08 -0.55 8.43 8.15 1xqqA37 GLY 75 HA2 0.00 -0.01 0.33 -0.51 4.01 3.83 1xqqA37 GLY 75 HA3 0.00 0.14 0.76 -0.51 4.01 4.40 1xqqA37 GLY 76 H 0.00 0.22 -0.15 -0.55 8.43 7.96 1xqqA37 GLY 76 HA2 0.01 0.14 0.29 -0.51 4.01 3.94 1xqqA37 GLY 76 HA3 0.00 0.04 0.12 -0.51 4.01 3.67