============================================================================= 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 -5.490 10.499 2.652 -99.200 -91.000 PHE 45 1.000 -5.616 -0.547 8.578 -99.200 -91.000 TYR 59 0.840 -5.499 -8.037 4.831 -99.200 -91.000 HIS 68 0.900 4.930 4.560 8.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xqqA89 MET 1 HA -0.03 -0.06 0.24 -0.75 4.52 3.93 1xqqA89 MET 1 HB2 -0.01 -0.07 0.07 -0.04 2.15 2.09 1xqqA89 MET 1 HB3 -0.01 0.00 0.08 -0.04 2.03 2.06 1xqqA89 MET 1 HG2 -0.00 -0.03 -0.05 -0.04 2.63 2.51 1xqqA89 MET 1 HG3 -0.01 0.00 -0.05 -0.04 2.56 2.46 1xqqA89 MET 1 HE3 0.01 -0.00 -0.27 -0.04 2.10 1.79 1xqqA89 GLN 2 H -0.06 0.07 0.15 -0.55 8.47 8.09 1xqqA89 GLN 2 HA -0.16 0.29 0.58 -0.75 4.36 4.31 1xqqA89 GLN 2 HB2 -0.09 -0.02 0.09 -0.04 2.15 2.09 1xqqA89 GLN 2 HB3 -0.15 -0.11 0.16 -0.04 2.02 1.88 1xqqA89 GLN 2 HG2 -0.81 0.03 -0.25 -0.04 2.40 1.33 1xqqA89 GLN 2 HG3 -0.22 0.04 -0.06 -0.04 2.39 2.11 1xqqA89 GLN 2 HE21 0.02 0.02 -0.08 -0.04 6.97 6.89 1xqqA89 GLN 2 HE22 0.15 -0.02 -0.05 -0.04 7.69 7.73 1xqqA89 ILE 3 H -0.26 0.71 0.43 -0.55 8.25 8.57 1xqqA89 ILE 3 HA -0.36 0.10 0.83 -0.75 4.18 4.00 1xqqA89 ILE 3 HB -0.03 0.14 0.14 -0.04 1.89 2.09 1xqqA89 ILE 3 HG12 -0.06 0.00 -0.12 -0.04 1.49 1.26 1xqqA89 ILE 3 HG13 -0.10 -0.07 -0.09 -0.04 1.21 0.91 1xqqA89 ILE 3 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1xqqA89 ILE 3 HD13 0.00 -0.01 -0.16 -0.04 0.88 0.66 1xqqA89 PHE 4 H 0.02 0.70 0.24 -0.55 8.34 8.75 1xqqA89 PHE 4 HA 0.01 0.24 1.07 -0.75 4.62 5.19 1xqqA89 PHE 4 HB2 0.00 -0.03 -0.01 -0.04 3.15 3.07 1xqqA89 PHE 4 HB3 0.01 0.00 -0.09 -0.04 3.06 2.94 1xqqA89 PHE 4 HD2 0.01 0.10 -0.31 -0.04 7.28 7.04 1xqqA89 PHE 4 HE2 0.01 0.00 -0.09 -0.04 7.38 7.26 1xqqA89 PHE 4 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.17 1xqqA89 VAL 5 H 0.14 0.86 0.25 -0.55 8.24 8.95 1xqqA89 VAL 5 HA 0.08 0.13 0.92 -0.75 4.13 4.51 1xqqA89 VAL 5 HB 0.04 -0.05 0.12 -0.04 2.12 2.19 1xqqA89 VAL 5 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.75 1xqqA89 VAL 5 HG23 0.03 0.01 -0.26 -0.04 0.95 0.68 1xqqA89 LYS 6 H 0.11 0.82 0.23 -0.55 8.42 9.02 1xqqA89 LYS 6 HA 0.07 -0.02 0.77 -0.75 4.32 4.38 1xqqA89 LYS 6 HB2 0.05 -0.05 0.04 -0.04 1.87 1.87 1xqqA89 LYS 6 HB3 0.09 0.21 0.19 -0.04 1.79 2.25 1xqqA89 LYS 6 HG2 0.02 0.03 -0.10 -0.04 1.46 1.38 1xqqA89 LYS 6 HG3 0.04 -0.03 -0.01 -0.04 1.46 1.41 1xqqA89 LYS 6 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 1xqqA89 LYS 6 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1xqqA89 LYS 6 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.85 1xqqA89 LYS 6 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.85 1xqqA89 THR 7 H 0.08 0.11 -0.02 -0.55 8.28 7.90 1xqqA89 THR 7 HA 0.06 0.15 0.36 -0.75 4.39 4.21 1xqqA89 THR 7 HB 0.03 -0.17 0.11 -0.04 4.32 4.25 1xqqA89 THR 7 HG23 0.02 0.05 -0.14 -0.04 1.22 1.11 1xqqA89 LEU 8 H 0.06 0.13 0.13 -0.55 8.37 8.14 1xqqA89 LEU 8 HA 0.14 0.23 0.82 -0.75 4.35 4.79 1xqqA89 LEU 8 HB2 0.07 0.07 0.15 -0.04 1.64 1.89 1xqqA89 LEU 8 HB3 0.04 -0.10 0.15 -0.04 1.64 1.68 1xqqA89 LEU 8 HG 0.03 0.02 -0.20 -0.04 1.64 1.45 1xqqA89 LEU 8 HD13 0.06 0.01 0.03 -0.04 0.93 1.00 1xqqA89 LEU 8 HD23 0.02 -0.01 0.00 -0.04 0.89 0.87 1xqqA89 THR 9 H 0.03 0.01 0.04 -0.55 8.28 7.81 1xqqA89 THR 9 HA 0.02 0.18 0.71 -0.75 4.39 4.55 1xqqA89 THR 9 HB 0.01 0.05 0.05 -0.04 4.32 4.39 1xqqA89 THR 9 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 1xqqA89 GLY 10 H 0.02 -0.07 -0.09 -0.55 8.43 7.74 1xqqA89 GLY 10 HA2 0.01 0.15 0.34 -0.51 4.01 4.00 1xqqA89 GLY 10 HA3 0.01 0.13 0.26 -0.51 4.01 3.90 1xqqA89 LYS 11 H 0.02 0.03 0.07 -0.55 8.42 7.98 1xqqA89 LYS 11 HA 0.01 0.10 0.42 -0.75 4.32 4.10 1xqqA89 LYS 11 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1xqqA89 LYS 11 HB3 0.01 -0.03 0.16 -0.04 1.79 1.89 1xqqA89 LYS 11 HG2 0.02 0.12 -0.15 -0.04 1.46 1.41 1xqqA89 LYS 11 HG3 0.01 0.01 -0.01 -0.04 1.46 1.44 1xqqA89 LYS 11 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1xqqA89 LYS 11 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1xqqA89 LYS 11 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1xqqA89 LYS 11 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1xqqA89 THR 12 H 0.01 0.25 0.33 -0.55 8.28 8.32 1xqqA89 THR 12 HA 0.05 -0.02 0.53 -0.75 4.39 4.19 1xqqA89 THR 12 HB 0.03 -0.03 0.06 -0.04 4.32 4.34 1xqqA89 THR 12 HG23 0.11 0.03 -0.24 -0.04 1.22 1.08 1xqqA89 ILE 13 H 0.08 0.70 0.41 -0.55 8.25 8.88 1xqqA89 ILE 13 HA 0.05 0.10 0.79 -0.75 4.18 4.37 1xqqA89 ILE 13 HB 0.04 0.05 0.24 -0.04 1.89 2.18 1xqqA89 ILE 13 HG12 0.02 0.01 0.01 -0.04 1.49 1.49 1xqqA89 ILE 13 HG13 0.03 0.12 -0.04 -0.04 1.21 1.29 1xqqA89 ILE 13 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1xqqA89 ILE 13 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.79 1xqqA89 THR 14 H 0.05 0.22 0.15 -0.55 8.28 8.15 1xqqA89 THR 14 HA 0.01 0.21 1.00 -0.75 4.39 4.85 1xqqA89 THR 14 HB 0.05 -0.02 0.17 -0.04 4.32 4.48 1xqqA89 THR 14 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.07 1xqqA89 LEU 15 H -0.13 0.62 0.30 -0.55 8.37 8.61 1xqqA89 LEU 15 HA -0.04 0.13 0.88 -0.75 4.35 4.57 1xqqA89 LEU 15 HB2 -0.06 -0.02 -0.02 -0.04 1.64 1.51 1xqqA89 LEU 15 HB3 -0.04 0.06 -0.07 -0.04 1.64 1.55 1xqqA89 LEU 15 HG -0.01 -0.07 -0.30 -0.04 1.64 1.22 1xqqA89 LEU 15 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1xqqA89 LEU 15 HD23 -0.01 0.04 -0.05 -0.04 0.89 0.83 1xqqA89 GLU 16 H -0.04 0.20 0.17 -0.55 8.60 8.38 1xqqA89 GLU 16 HA -0.07 0.31 0.88 -0.75 4.29 4.65 1xqqA89 GLU 16 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.07 1xqqA89 GLU 16 HB3 -0.03 0.11 -0.02 -0.04 1.99 2.01 1xqqA89 GLU 16 HG2 -0.06 0.02 -0.12 -0.04 2.34 2.14 1xqqA89 GLU 16 HG3 -0.04 -0.03 -0.13 -0.04 2.34 2.11 1xqqA89 VAL 17 H -0.04 0.82 0.26 -0.55 8.24 8.74 1xqqA89 VAL 17 HA -0.02 0.09 0.82 -0.75 4.13 4.26 1xqqA89 VAL 17 HB -0.01 -0.05 -0.01 -0.04 2.12 2.02 1xqqA89 VAL 17 HG13 -0.02 0.01 -0.29 -0.04 0.97 0.63 1xqqA89 VAL 17 HG23 -0.03 0.04 -0.23 -0.04 0.95 0.70 1xqqA89 GLU 18 H -0.01 0.14 0.24 -0.55 8.60 8.43 1xqqA89 GLU 18 HA -0.01 0.39 0.97 -0.75 4.29 4.89 1xqqA89 GLU 18 HB2 -0.01 -0.14 0.09 -0.04 2.09 1.99 1xqqA89 GLU 18 HB3 -0.01 0.03 0.13 -0.04 1.99 2.11 1xqqA89 GLU 18 HG2 -0.01 0.18 -0.05 -0.04 2.34 2.43 1xqqA89 GLU 18 HG3 -0.01 -0.02 -0.09 -0.04 2.34 2.18 1xqqA89 PRO 19 HA 0.00 0.14 0.33 -0.51 4.44 4.40 1xqqA89 PRO 19 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.25 1xqqA89 PRO 19 HB3 0.00 0.11 0.07 -0.04 2.02 2.16 1xqqA89 PRO 19 HG2 -0.00 0.01 -0.04 -0.04 2.03 1.96 1xqqA89 PRO 19 HG3 -0.00 0.09 0.03 -0.04 2.03 2.11 1xqqA89 PRO 19 HD2 -0.00 0.09 0.24 -0.04 3.68 3.96 1xqqA89 PRO 19 HD3 -0.00 0.25 0.14 -0.04 3.65 4.00 1xqqA89 SER 20 H -0.00 0.05 -0.53 -0.55 8.46 7.43 1xqqA89 SER 20 HA -0.01 0.09 0.66 -0.75 4.49 4.48 1xqqA89 SER 20 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 1xqqA89 SER 20 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 1xqqA89 ASP 21 H -0.00 0.56 -0.04 -0.55 8.40 8.37 1xqqA89 ASP 21 HA 0.00 0.01 0.41 -0.75 4.63 4.29 1xqqA89 ASP 21 HB2 0.00 0.07 0.05 -0.04 2.71 2.79 1xqqA89 ASP 21 HB3 0.00 -0.05 0.05 -0.04 2.70 2.66 1xqqA89 THR 22 H 0.01 -0.01 0.21 -0.55 8.28 7.94 1xqqA89 THR 22 HA 0.02 0.30 0.63 -0.75 4.39 4.58 1xqqA89 THR 22 HB 0.02 0.20 0.33 -0.04 4.32 4.83 1xqqA89 THR 22 HG23 0.01 0.05 -0.20 -0.04 1.22 1.03 1xqqA89 ILE 23 H 0.05 0.67 0.32 -0.55 8.25 8.74 1xqqA89 ILE 23 HA 0.03 0.05 0.61 -0.75 4.18 4.11 1xqqA89 ILE 23 HB 0.05 0.11 0.25 -0.04 1.89 2.26 1xqqA89 ILE 23 HG12 0.11 0.16 0.03 -0.04 1.49 1.75 1xqqA89 ILE 23 HG13 0.07 -0.01 -0.01 -0.04 1.21 1.22 1xqqA89 ILE 23 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 1xqqA89 ILE 23 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 1xqqA89 GLU 24 H 0.02 0.49 -0.02 -0.55 8.60 8.55 1xqqA89 GLU 24 HA 0.01 0.09 0.50 -0.75 4.29 4.14 1xqqA89 GLU 24 HB2 0.01 0.01 -0.08 -0.04 2.09 1.99 1xqqA89 GLU 24 HB3 0.01 -0.00 -0.04 -0.04 1.99 1.92 1xqqA89 GLU 24 HG2 0.01 -0.01 0.01 -0.04 2.34 2.30 1xqqA89 GLU 24 HG3 0.01 0.01 -0.01 -0.04 2.34 2.30 1xqqA89 ASN 25 H 0.01 0.12 -0.07 -0.55 8.53 8.04 1xqqA89 ASN 25 HA 0.00 0.06 0.52 -0.75 4.76 4.59 1xqqA89 ASN 25 HB2 0.00 -0.11 0.20 -0.04 2.88 2.93 1xqqA89 ASN 25 HB3 0.00 0.08 0.03 -0.04 2.79 2.86 1xqqA89 ASN 25 HD21 -0.00 0.03 0.04 -0.04 7.03 7.06 1xqqA89 ASN 25 HD22 -0.00 0.05 0.02 -0.04 7.74 7.76 1xqqA89 VAL 26 H 0.01 0.45 -0.29 -0.55 8.24 7.87 1xqqA89 VAL 26 HA 0.00 0.05 0.49 -0.75 4.13 3.92 1xqqA89 VAL 26 HB 0.01 0.14 0.10 -0.04 2.12 2.33 1xqqA89 VAL 26 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1xqqA89 VAL 26 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 1xqqA89 LYS 27 H 0.01 0.47 -0.16 -0.55 8.42 8.18 1xqqA89 LYS 27 HA -0.00 0.05 0.38 -0.75 4.32 3.99 1xqqA89 LYS 27 HB2 0.00 0.11 0.15 -0.04 1.87 2.09 1xqqA89 LYS 27 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.76 1xqqA89 LYS 27 HG2 -0.00 -0.06 -0.10 -0.04 1.46 1.26 1xqqA89 LYS 27 HG3 0.00 0.14 -0.01 -0.04 1.46 1.56 1xqqA89 LYS 27 HD2 0.00 -0.09 -0.01 -0.04 1.69 1.55 1xqqA89 LYS 27 HD3 -0.00 0.16 0.01 -0.04 1.68 1.81 1xqqA89 LYS 27 HE2 -0.00 -0.09 -0.18 -0.04 2.99 2.67 1xqqA89 LYS 27 HE3 0.01 -0.11 -0.14 -0.04 2.99 2.71 1xqqA89 ALA 28 H 0.00 0.45 -0.16 -0.55 8.40 8.14 1xqqA89 ALA 28 HA -0.00 0.04 0.46 -0.75 4.34 4.09 1xqqA89 ALA 28 HB3 0.00 0.02 0.14 -0.04 1.41 1.54 1xqqA89 LYS 29 H -0.00 0.33 -0.50 -0.55 8.42 7.69 1xqqA89 LYS 29 HA -0.00 0.06 0.41 -0.75 4.32 4.04 1xqqA89 LYS 29 HB2 -0.00 0.16 0.12 -0.04 1.87 2.11 1xqqA89 LYS 29 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.75 1xqqA89 LYS 29 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1xqqA89 LYS 29 HG3 -0.00 -0.02 0.00 -0.04 1.46 1.40 1xqqA89 LYS 29 HD2 -0.01 0.10 -0.14 -0.04 1.69 1.61 1xqqA89 LYS 29 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1xqqA89 LYS 29 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1xqqA89 LYS 29 HE3 -0.01 -0.12 -0.03 -0.04 2.99 2.79 1xqqA89 ILE 30 H -0.00 0.31 -0.23 -0.55 8.25 7.78 1xqqA89 ILE 30 HA 0.00 0.05 0.77 -0.75 4.18 4.25 1xqqA89 ILE 30 HB -0.00 0.17 0.15 -0.04 1.89 2.17 1xqqA89 ILE 30 HG12 0.00 -0.05 -0.02 -0.04 1.49 1.38 1xqqA89 ILE 30 HG13 -0.00 0.06 -0.05 -0.04 1.21 1.19 1xqqA89 ILE 30 HG23 -0.00 -0.03 -0.01 -0.04 0.93 0.84 1xqqA89 ILE 30 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.69 1xqqA89 GLN 31 H -0.00 0.31 -0.21 -0.55 8.47 8.01 1xqqA89 GLN 31 HA -0.00 -0.10 0.47 -0.75 4.36 3.97 1xqqA89 GLN 31 HB2 -0.00 0.03 0.18 -0.04 2.15 2.31 1xqqA89 GLN 31 HB3 -0.00 0.20 0.14 -0.04 2.02 2.32 1xqqA89 GLN 31 HG2 -0.00 0.05 -0.23 -0.04 2.40 2.18 1xqqA89 GLN 31 HG3 -0.00 -0.04 -0.07 -0.04 2.39 2.24 1xqqA89 GLN 31 HE21 -0.00 0.03 -0.05 -0.04 6.97 6.91 1xqqA89 GLN 31 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.60 1xqqA89 ASP 32 H -0.00 0.19 -0.38 -0.55 8.40 7.66 1xqqA89 ASP 32 HA -0.00 0.05 0.46 -0.75 4.63 4.39 1xqqA89 ASP 32 HB2 -0.00 0.00 0.09 -0.04 2.71 2.76 1xqqA89 ASP 32 HB3 -0.00 -0.01 0.13 -0.04 2.70 2.78 1xqqA89 LYS 33 H -0.00 0.64 -0.02 -0.55 8.42 8.49 1xqqA89 LYS 33 HA 0.00 0.04 0.63 -0.75 4.32 4.23 1xqqA89 LYS 33 HB2 0.00 0.00 0.19 -0.04 1.87 2.02 1xqqA89 LYS 33 HB3 0.00 -0.09 0.24 -0.04 1.79 1.90 1xqqA89 LYS 33 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.34 1xqqA89 LYS 33 HG3 0.00 0.01 0.08 -0.04 1.46 1.52 1xqqA89 LYS 33 HD2 0.00 0.00 0.06 -0.04 1.69 1.71 1xqqA89 LYS 33 HD3 0.01 -0.08 0.01 -0.04 1.68 1.58 1xqqA89 LYS 33 HE2 0.01 -0.05 0.06 -0.04 2.99 2.97 1xqqA89 LYS 33 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 1xqqA89 GLU 34 H 0.00 0.38 0.11 -0.55 8.60 8.55 1xqqA89 GLU 34 HA 0.00 0.10 0.45 -0.75 4.29 4.09 1xqqA89 GLU 34 HB2 0.00 -0.05 0.10 -0.04 2.09 2.11 1xqqA89 GLU 34 HB3 0.00 0.01 -0.13 -0.04 1.99 1.83 1xqqA89 GLU 34 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.24 1xqqA89 GLU 34 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.23 1xqqA89 GLY 35 H -0.00 0.31 0.09 -0.55 8.43 8.29 1xqqA89 GLY 35 HA2 -0.00 0.14 0.36 -0.51 4.01 4.01 1xqqA89 GLY 35 HA3 -0.00 0.18 0.91 -0.51 4.01 4.58 1xqqA89 ILE 36 H -0.00 0.16 -0.04 -0.55 8.25 7.82 1xqqA89 ILE 36 HA -0.00 0.21 0.72 -0.75 4.18 4.35 1xqqA89 ILE 36 HB -0.01 -0.06 -0.09 -0.04 1.89 1.69 1xqqA89 ILE 36 HG12 -0.01 0.11 -0.20 -0.04 1.49 1.36 1xqqA89 ILE 36 HG13 -0.00 -0.08 -0.33 -0.04 1.21 0.75 1xqqA89 ILE 36 HG23 -0.01 0.05 -0.16 -0.04 0.93 0.77 1xqqA89 ILE 36 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1xqqA89 PRO 37 HA -0.00 0.14 0.59 -0.51 4.44 4.66 1xqqA89 PRO 37 HB2 -0.00 -0.11 0.11 -0.04 2.28 2.23 1xqqA89 PRO 37 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 1xqqA89 PRO 37 HG2 -0.00 0.06 0.08 -0.04 2.03 2.13 1xqqA89 PRO 37 HG3 -0.00 0.07 0.05 -0.04 2.03 2.11 1xqqA89 PRO 37 HD2 -0.00 0.10 0.22 -0.04 3.68 3.95 1xqqA89 PRO 37 HD3 -0.00 0.23 -0.03 -0.04 3.65 3.81 1xqqA89 PRO 38 HA -0.00 0.10 0.42 -0.51 4.44 4.45 1xqqA89 PRO 38 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 1xqqA89 PRO 38 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 1xqqA89 PRO 38 HG2 -0.00 0.01 -0.00 -0.04 2.03 1.99 1xqqA89 PRO 38 HG3 -0.00 0.20 -0.17 -0.04 2.03 2.02 1xqqA89 PRO 38 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 1xqqA89 PRO 38 HD3 -0.00 0.38 0.31 -0.04 3.65 4.30 1xqqA89 ASP 39 H -0.00 0.06 -0.32 -0.55 8.40 7.58 1xqqA89 ASP 39 HA -0.00 0.09 0.61 -0.75 4.63 4.58 1xqqA89 ASP 39 HB2 -0.00 0.05 0.02 -0.04 2.71 2.74 1xqqA89 ASP 39 HB3 -0.00 -0.03 0.10 -0.04 2.70 2.73 1xqqA89 GLN 40 H -0.00 0.12 -0.27 -0.55 8.47 7.77 1xqqA89 GLN 40 HA -0.00 0.10 0.19 -0.75 4.36 3.90 1xqqA89 GLN 40 HB2 -0.01 0.17 0.09 -0.04 2.15 2.36 1xqqA89 GLN 40 HB3 -0.01 0.05 0.17 -0.04 2.02 2.19 1xqqA89 GLN 40 HG2 -0.00 0.18 0.14 -0.04 2.40 2.67 1xqqA89 GLN 40 HG3 -0.00 -0.15 0.03 -0.04 2.39 2.23 1xqqA89 GLN 40 HE21 -0.00 -0.01 0.05 -0.04 6.97 6.97 1xqqA89 GLN 40 HE22 -0.00 -0.01 0.05 -0.04 7.69 7.68 1xqqA89 GLN 41 H -0.01 0.24 -0.46 -0.55 8.47 7.70 1xqqA89 GLN 41 HA -0.02 0.07 0.67 -0.75 4.36 4.32 1xqqA89 GLN 41 HB2 -0.01 0.03 0.02 -0.04 2.15 2.15 1xqqA89 GLN 41 HB3 -0.02 -0.06 -0.17 -0.04 2.02 1.73 1xqqA89 GLN 41 HG2 -0.02 -0.03 -0.15 -0.04 2.40 2.16 1xqqA89 GLN 41 HG3 -0.01 0.13 -0.28 -0.04 2.39 2.20 1xqqA89 GLN 41 HE21 -0.01 0.23 -0.39 -0.04 6.97 6.76 1xqqA89 GLN 41 HE22 -0.00 0.31 0.10 -0.04 7.69 8.05 1xqqA89 ARG 42 H -0.03 0.45 0.30 -0.55 8.46 8.63 1xqqA89 ARG 42 HA -0.01 0.09 0.76 -0.75 4.34 4.43 1xqqA89 ARG 42 HB2 -0.01 0.02 -0.05 -0.04 1.90 1.83 1xqqA89 ARG 42 HB3 -0.02 0.12 0.01 -0.04 1.80 1.87 1xqqA89 ARG 42 HG2 -0.01 -0.06 -0.31 -0.04 1.67 1.25 1xqqA89 ARG 42 HG3 -0.01 0.04 -0.11 -0.04 1.67 1.55 1xqqA89 ARG 42 HD2 -0.00 -0.00 -0.12 -0.04 3.22 3.06 1xqqA89 ARG 42 HD3 0.00 -0.03 -0.12 -0.04 3.22 3.04 1xqqA89 LEU 43 H -0.01 0.21 0.12 -0.55 8.37 8.15 1xqqA89 LEU 43 HA -0.02 0.34 1.11 -0.75 4.35 5.03 1xqqA89 LEU 43 HB2 0.01 -0.05 0.01 -0.04 1.64 1.57 1xqqA89 LEU 43 HB3 0.02 0.02 -0.03 -0.04 1.64 1.61 1xqqA89 LEU 43 HG -0.01 -0.05 -0.32 -0.04 1.64 1.23 1xqqA89 LEU 43 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 1xqqA89 LEU 43 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.64 1xqqA89 ILE 44 H 0.02 0.69 0.27 -0.55 8.25 8.69 1xqqA89 ILE 44 HA 0.04 0.09 0.75 -0.75 4.18 4.31 1xqqA89 ILE 44 HB 0.03 0.04 -0.14 -0.04 1.89 1.78 1xqqA89 ILE 44 HG12 0.06 0.02 -0.49 -0.04 1.49 1.03 1xqqA89 ILE 44 HG13 0.04 -0.06 -0.11 -0.04 1.21 1.04 1xqqA89 ILE 44 HG23 0.11 0.06 -0.12 -0.04 0.93 0.94 1xqqA89 ILE 44 HD13 0.03 0.02 -0.18 -0.04 0.88 0.71 1xqqA89 PHE 45 H 0.13 0.07 0.07 -0.55 8.34 8.06 1xqqA89 PHE 45 HA 0.00 0.21 0.79 -0.75 4.62 4.87 1xqqA89 PHE 45 HB2 -0.07 0.02 0.10 -0.04 3.15 3.16 1xqqA89 PHE 45 HB3 -0.06 -0.18 0.21 -0.04 3.06 2.98 1xqqA89 PHE 45 HD2 -0.01 -0.06 -0.05 -0.04 7.28 7.11 1xqqA89 PHE 45 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.28 1xqqA89 PHE 45 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 1xqqA89 ALA 46 H 0.21 -0.04 0.12 -0.55 8.40 8.14 1xqqA89 ALA 46 HA -0.00 0.25 0.81 -0.75 4.34 4.65 1xqqA89 ALA 46 HB3 0.16 -0.01 0.04 -0.04 1.41 1.56 1xqqA89 GLY 47 H 0.07 -0.06 0.22 -0.55 8.43 8.11 1xqqA89 GLY 47 HA2 0.03 0.19 0.64 -0.51 4.01 4.35 1xqqA89 GLY 47 HA3 0.03 0.04 0.21 -0.51 4.01 3.78 1xqqA89 LYS 48 H 0.03 -0.10 0.21 -0.55 8.42 8.00 1xqqA89 LYS 48 HA 0.01 0.14 0.60 -0.75 4.32 4.33 1xqqA89 LYS 48 HB2 0.02 0.00 0.13 -0.04 1.87 1.98 1xqqA89 LYS 48 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.83 1xqqA89 LYS 48 HG2 0.01 0.11 -0.04 -0.04 1.46 1.50 1xqqA89 LYS 48 HG3 0.02 0.00 0.10 -0.04 1.46 1.53 1xqqA89 LYS 48 HD2 0.02 -0.01 0.02 -0.04 1.69 1.69 1xqqA89 LYS 48 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1xqqA89 LYS 48 HE2 0.05 0.05 -0.01 -0.04 2.99 3.04 1xqqA89 LYS 48 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1xqqA89 GLN 49 H 0.00 0.13 0.16 -0.55 8.47 8.22 1xqqA89 GLN 49 HA -0.02 0.05 0.51 -0.75 4.36 4.15 1xqqA89 GLN 49 HB2 0.00 0.03 0.10 -0.04 2.15 2.24 1xqqA89 GLN 49 HB3 0.00 -0.05 0.17 -0.04 2.02 2.11 1xqqA89 GLN 49 HG2 -0.00 0.09 -0.05 -0.04 2.40 2.40 1xqqA89 GLN 49 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.33 1xqqA89 GLN 49 HE21 0.01 0.03 -0.85 -0.04 6.97 6.13 1xqqA89 GLN 49 HE22 0.02 -0.08 -0.18 -0.04 7.69 7.41 1xqqA89 LEU 50 H -0.06 0.16 0.23 -0.55 8.37 8.14 1xqqA89 LEU 50 HA -0.14 0.08 0.44 -0.75 4.35 3.97 1xqqA89 LEU 50 HB2 -0.08 0.05 0.08 -0.04 1.64 1.64 1xqqA89 LEU 50 HB3 -0.16 0.02 -0.03 -0.04 1.64 1.44 1xqqA89 LEU 50 HG -0.22 0.04 0.08 -0.04 1.64 1.49 1xqqA89 LEU 50 HD13 -0.08 0.04 -0.07 -0.04 0.93 0.78 1xqqA89 LEU 50 HD23 -1.02 0.00 -0.01 -0.04 0.89 -0.18 1xqqA89 GLU 51 H 0.22 0.16 0.17 -0.55 8.60 8.61 1xqqA89 GLU 51 HA 0.05 0.18 0.79 -0.75 4.29 4.56 1xqqA89 GLU 51 HB2 0.12 -0.01 0.09 -0.04 2.09 2.25 1xqqA89 GLU 51 HB3 0.05 -0.07 0.03 -0.04 1.99 1.96 1xqqA89 GLU 51 HG2 0.05 0.06 -0.04 -0.04 2.34 2.37 1xqqA89 GLU 51 HG3 0.10 0.05 -0.07 -0.04 2.34 2.37 1xqqA89 ASP 52 H 0.04 0.24 0.17 -0.55 8.40 8.30 1xqqA89 ASP 52 HA 0.04 0.08 0.14 -0.75 4.63 4.14 1xqqA89 ASP 52 HB2 0.02 0.00 0.13 -0.04 2.71 2.82 1xqqA89 ASP 52 HB3 0.02 -0.05 -0.03 -0.04 2.70 2.60 1xqqA89 GLY 53 H 0.03 0.12 -0.04 -0.55 8.43 7.99 1xqqA89 GLY 53 HA2 0.02 0.08 0.66 -0.51 4.01 4.26 1xqqA89 GLY 53 HA3 0.01 0.05 0.41 -0.51 4.01 3.97 1xqqA89 ARG 54 H 0.05 0.27 -0.83 -0.55 8.46 7.41 1xqqA89 ARG 54 HA -0.03 0.08 0.67 -0.75 4.34 4.31 1xqqA89 ARG 54 HB2 0.18 0.25 0.08 -0.04 1.90 2.37 1xqqA89 ARG 54 HB3 -0.14 0.00 0.06 -0.04 1.80 1.68 1xqqA89 ARG 54 HG2 -0.05 0.07 -0.02 -0.04 1.67 1.62 1xqqA89 ARG 54 HG3 0.03 -0.15 -0.25 -0.04 1.67 1.26 1xqqA89 ARG 54 HD2 0.06 -0.06 0.03 -0.04 3.22 3.22 1xqqA89 ARG 54 HD3 -0.31 0.04 0.00 -0.04 3.22 2.91 1xqqA89 THR 55 H -0.05 0.06 0.14 -0.55 8.28 7.89 1xqqA89 THR 55 HA 0.01 0.24 0.56 -0.75 4.39 4.45 1xqqA89 THR 55 HB -0.00 0.19 0.03 -0.04 4.32 4.49 1xqqA89 THR 55 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.08 1xqqA89 LEU 56 H 0.02 0.59 0.13 -0.55 8.37 8.56 1xqqA89 LEU 56 HA 0.05 0.04 0.50 -0.75 4.35 4.19 1xqqA89 LEU 56 HB2 0.01 0.03 0.21 -0.04 1.64 1.85 1xqqA89 LEU 56 HB3 0.02 0.20 0.02 -0.04 1.64 1.84 1xqqA89 LEU 56 HG 0.03 -0.04 -0.09 -0.04 1.64 1.50 1xqqA89 LEU 56 HD13 0.01 0.00 -0.15 -0.04 0.93 0.75 1xqqA89 LEU 56 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 1xqqA89 SER 57 H -0.01 0.29 -0.05 -0.55 8.46 8.15 1xqqA89 SER 57 HA -0.01 0.08 0.19 -0.75 4.49 3.99 1xqqA89 SER 57 HB2 -0.01 0.06 0.10 -0.04 3.95 4.06 1xqqA89 SER 57 HB3 -0.02 0.02 0.06 -0.04 3.93 3.95 1xqqA89 ASP 58 H -0.06 0.06 -0.31 -0.55 8.40 7.54 1xqqA89 ASP 58 HA -0.12 0.10 0.50 -0.75 4.63 4.36 1xqqA89 ASP 58 HB2 -0.12 -0.18 0.16 -0.04 2.71 2.54 1xqqA89 ASP 58 HB3 -0.28 0.16 0.10 -0.04 2.70 2.64 1xqqA89 TYR 59 H -0.03 0.40 -0.19 -0.55 8.29 7.91 1xqqA89 TYR 59 HA -0.09 0.12 0.55 -0.75 4.56 4.38 1xqqA89 TYR 59 HB2 -0.12 0.11 0.12 -0.04 3.06 3.13 1xqqA89 TYR 59 HB3 -0.24 -0.02 0.15 -0.04 2.98 2.83 1xqqA89 TYR 59 HD2 -0.08 0.07 -0.00 -0.04 7.15 7.10 1xqqA89 TYR 59 HE2 -0.04 0.02 0.02 -0.04 6.85 6.81 1xqqA89 ASN 60 H -0.03 0.09 -0.76 -0.55 8.53 7.29 1xqqA89 ASN 60 HA -0.01 0.04 0.15 -0.75 4.76 4.18 1xqqA89 ASN 60 HB2 -0.02 0.06 0.00 -0.04 2.88 2.88 1xqqA89 ASN 60 HB3 -0.00 -0.06 0.10 -0.04 2.79 2.79 1xqqA89 ASN 60 HD21 -0.02 -0.01 -0.27 -0.04 7.03 6.69 1xqqA89 ASN 60 HD22 -0.04 0.03 -0.03 -0.04 7.74 7.66 1xqqA89 ILE 61 H 0.00 0.36 -0.33 -0.55 8.25 7.73 1xqqA89 ILE 61 HA 0.04 0.07 0.64 -0.75 4.18 4.17 1xqqA89 ILE 61 HB 0.03 -0.05 0.10 -0.04 1.89 1.93 1xqqA89 ILE 61 HG12 -0.37 0.03 -0.09 -0.04 1.49 1.02 1xqqA89 ILE 61 HG13 -0.08 -0.00 -0.22 -0.04 1.21 0.87 1xqqA89 ILE 61 HG23 0.18 0.03 -0.13 -0.04 0.93 0.97 1xqqA89 ILE 61 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.72 1xqqA89 GLN 62 H 0.09 0.15 0.13 -0.55 8.47 8.30 1xqqA89 GLN 62 HA 0.03 0.12 0.66 -0.75 4.36 4.42 1xqqA89 GLN 62 HB2 0.06 0.10 0.02 -0.04 2.15 2.29 1xqqA89 GLN 62 HB3 0.04 -0.15 0.17 -0.04 2.02 2.04 1xqqA89 GLN 62 HG2 0.05 0.13 0.02 -0.04 2.40 2.57 1xqqA89 GLN 62 HG3 0.04 -0.01 0.01 -0.04 2.39 2.39 1xqqA89 GLN 62 HE21 0.02 0.40 -0.31 -0.04 6.97 7.04 1xqqA89 GLN 62 HE22 0.01 -0.06 -0.30 -0.04 7.69 7.29 1xqqA89 LYS 63 H 0.03 0.08 0.11 -0.55 8.42 8.09 1xqqA89 LYS 63 HA 0.01 0.16 0.54 -0.75 4.32 4.28 1xqqA89 LYS 63 HB2 0.00 -0.03 0.13 -0.04 1.87 1.93 1xqqA89 LYS 63 HB3 0.01 0.00 0.10 -0.04 1.79 1.86 1xqqA89 LYS 63 HG2 0.03 -0.04 0.06 -0.04 1.46 1.48 1xqqA89 LYS 63 HG3 0.04 0.05 -0.20 -0.04 1.46 1.30 1xqqA89 LYS 63 HD2 0.02 -0.00 0.01 -0.04 1.69 1.67 1xqqA89 LYS 63 HD3 0.01 0.00 0.03 -0.04 1.68 1.69 1xqqA89 LYS 63 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1xqqA89 LYS 63 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1xqqA89 GLU 64 H -0.00 0.59 0.32 -0.55 8.60 8.96 1xqqA89 GLU 64 HA 0.14 0.11 0.30 -0.75 4.29 4.10 1xqqA89 GLU 64 HB2 0.12 0.08 0.02 -0.04 2.09 2.28 1xqqA89 GLU 64 HB3 0.29 -0.02 0.15 -0.04 1.99 2.36 1xqqA89 GLU 64 HG2 0.10 0.04 0.05 -0.04 2.34 2.49 1xqqA89 GLU 64 HG3 0.07 -0.10 -0.19 -0.04 2.34 2.08 1xqqA89 SER 65 H 0.10 0.16 -0.27 -0.55 8.46 7.91 1xqqA89 SER 65 HA 0.12 0.03 0.45 -0.75 4.49 4.33 1xqqA89 SER 65 HB2 0.18 -0.01 -0.04 -0.04 3.95 4.04 1xqqA89 SER 65 HB3 0.21 0.03 -0.04 -0.04 3.93 4.10 1xqqA89 THR 66 H 0.03 0.15 0.20 -0.55 8.28 8.11 1xqqA89 THR 66 HA 0.16 0.18 0.84 -0.75 4.39 4.82 1xqqA89 THR 66 HB -0.08 -0.02 0.19 -0.04 4.32 4.37 1xqqA89 THR 66 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 1xqqA89 LEU 67 H 0.10 0.81 0.45 -0.55 8.37 9.18 1xqqA89 LEU 67 HA 0.05 0.22 0.79 -0.75 4.35 4.66 1xqqA89 LEU 67 HB2 0.07 0.01 0.11 -0.04 1.64 1.80 1xqqA89 LEU 67 HB3 0.07 -0.06 0.06 -0.04 1.64 1.67 1xqqA89 LEU 67 HG 0.22 0.06 -0.07 -0.04 1.64 1.82 1xqqA89 LEU 67 HD13 0.10 0.02 -0.13 -0.04 0.93 0.88 1xqqA89 LEU 67 HD23 0.10 -0.03 -0.15 -0.04 0.89 0.77 1xqqA89 HIS 68 H 0.10 0.57 0.31 -0.55 8.41 8.84 1xqqA89 HIS 68 HA 0.01 0.29 0.77 -0.75 4.63 4.94 1xqqA89 HIS 68 HB2 -0.02 0.04 -0.07 -0.04 3.26 3.17 1xqqA89 HIS 68 HB3 -0.01 -0.00 0.06 -0.04 3.20 3.20 1xqqA89 HIS 68 HD2 -0.01 -0.08 -0.20 -0.04 6.97 6.64 1xqqA89 HIS 68 HE1 -0.01 -0.07 -0.41 -0.04 7.75 7.22 1xqqA89 LEU 69 H -0.31 0.44 0.15 -0.55 8.37 8.10 1xqqA89 LEU 69 HA -0.14 0.17 0.74 -0.75 4.35 4.36 1xqqA89 LEU 69 HB2 -0.07 -0.02 -0.04 -0.04 1.64 1.47 1xqqA89 LEU 69 HB3 -0.11 -0.03 0.01 -0.04 1.64 1.47 1xqqA89 LEU 69 HG -0.10 -0.04 -0.41 -0.04 1.64 1.05 1xqqA89 LEU 69 HD13 -0.04 0.03 -0.11 -0.04 0.93 0.76 1xqqA89 LEU 69 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.70 1xqqA89 VAL 70 H -0.12 0.71 0.32 -0.55 8.24 8.59 1xqqA89 VAL 70 HA -0.13 0.09 0.78 -0.75 4.13 4.12 1xqqA89 VAL 70 HB -0.05 0.05 0.08 -0.04 2.12 2.16 1xqqA89 VAL 70 HG13 -0.01 -0.00 -0.19 -0.04 0.97 0.73 1xqqA89 VAL 70 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 1xqqA89 LEU 71 H -0.05 0.12 0.08 -0.55 8.37 7.98 1xqqA89 LEU 71 HA -0.03 0.15 0.52 -0.75 4.35 4.23 1xqqA89 LEU 71 HB2 -0.03 -0.06 0.02 -0.04 1.64 1.53 1xqqA89 LEU 71 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.66 1xqqA89 LEU 71 HG -0.01 0.12 -0.19 -0.04 1.64 1.52 1xqqA89 LEU 71 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.83 1xqqA89 LEU 71 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1xqqA89 ARG 72 H -0.01 0.74 0.40 -0.55 8.46 9.03 1xqqA89 ARG 72 HA -0.01 0.03 0.76 -0.75 4.34 4.37 1xqqA89 ARG 72 HB2 -0.01 -0.04 -0.10 -0.04 1.90 1.71 1xqqA89 ARG 72 HB3 -0.01 0.17 -0.08 -0.04 1.80 1.85 1xqqA89 ARG 72 HG2 -0.00 -0.02 -0.50 -0.04 1.67 1.10 1xqqA89 ARG 72 HG3 -0.00 -0.17 -0.04 -0.04 1.67 1.42 1xqqA89 ARG 72 HD2 -0.00 -0.02 -0.22 -0.04 3.22 2.94 1xqqA89 ARG 72 HD3 -0.00 -0.01 -0.12 -0.04 3.22 3.04 1xqqA89 LEU 73 H -0.00 0.08 0.10 -0.55 8.37 8.00 1xqqA89 LEU 73 HA -0.00 0.11 0.69 -0.75 4.35 4.39 1xqqA89 LEU 73 HB2 -0.00 0.00 0.12 -0.04 1.64 1.72 1xqqA89 LEU 73 HB3 -0.00 -0.05 0.24 -0.04 1.64 1.80 1xqqA89 LEU 73 HG -0.00 0.02 -0.12 -0.04 1.64 1.50 1xqqA89 LEU 73 HD13 -0.00 0.00 0.01 -0.04 0.93 0.91 1xqqA89 LEU 73 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 1xqqA89 ARG 74 H -0.00 0.32 0.20 -0.55 8.46 8.42 1xqqA89 ARG 74 HA -0.00 0.20 0.59 -0.75 4.34 4.37 1xqqA89 ARG 74 HB2 -0.00 0.06 -0.26 -0.04 1.90 1.66 1xqqA89 ARG 74 HB3 0.00 -0.05 -0.03 -0.04 1.80 1.68 1xqqA89 ARG 74 HG2 0.00 -0.02 -0.04 -0.04 1.67 1.57 1xqqA89 ARG 74 HG3 0.00 -0.01 -0.07 -0.04 1.67 1.54 1xqqA89 ARG 74 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 1xqqA89 ARG 74 HD3 0.00 0.02 0.12 -0.04 3.22 3.32 1xqqA89 GLY 75 H 0.00 0.39 0.18 -0.55 8.43 8.46 1xqqA89 GLY 75 HA2 0.00 0.02 0.13 -0.51 4.01 3.65 1xqqA89 GLY 75 HA3 0.00 0.08 0.58 -0.51 4.01 4.17 1xqqA89 GLY 76 H 0.00 0.11 0.05 -0.55 8.43 8.05 1xqqA89 GLY 76 HA2 0.00 0.16 0.42 -0.51 4.01 4.09 1xqqA89 GLY 76 HA3 0.00 0.07 0.13 -0.51 4.01 3.70