============================================================================= 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 -7.009 9.364 4.408 -99.200 -91.000 PHE 45 1.000 -5.233 -2.136 8.499 -99.200 -91.000 TYR 59 0.840 -3.972 -8.131 3.790 -99.200 -91.000 HIS 68 0.900 1.058 3.519 9.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xqqA76 MET 1 HA -0.04 -0.09 0.23 -0.75 4.52 3.87 1xqqA76 MET 1 HB2 -0.04 -0.09 -0.01 -0.04 2.15 1.97 1xqqA76 MET 1 HB3 -0.03 -0.02 0.06 -0.04 2.03 2.01 1xqqA76 MET 1 HG2 -0.03 -0.07 -0.12 -0.04 2.63 2.37 1xqqA76 MET 1 HG3 -0.04 0.10 -0.05 -0.04 2.56 2.52 1xqqA76 MET 1 HE3 -0.05 -0.01 -0.29 -0.04 2.10 1.71 1xqqA76 GLN 2 H -0.09 0.03 0.16 -0.55 8.47 8.02 1xqqA76 GLN 2 HA -0.20 0.31 0.60 -0.75 4.36 4.31 1xqqA76 GLN 2 HB2 -0.30 -0.17 0.14 -0.04 2.15 1.78 1xqqA76 GLN 2 HB3 -0.62 0.07 -0.10 -0.04 2.02 1.33 1xqqA76 GLN 2 HG2 -0.08 0.11 0.02 -0.04 2.40 2.41 1xqqA76 GLN 2 HG3 -0.05 -0.06 0.09 -0.04 2.39 2.33 1xqqA76 GLN 2 HE21 0.06 -0.07 0.06 -0.04 6.97 6.98 1xqqA76 GLN 2 HE22 0.20 0.02 0.00 -0.04 7.69 7.88 1xqqA76 ILE 3 H -0.27 0.36 0.31 -0.55 8.25 8.10 1xqqA76 ILE 3 HA -0.36 0.30 0.85 -0.75 4.18 4.22 1xqqA76 ILE 3 HB -0.12 0.08 -0.05 -0.04 1.89 1.76 1xqqA76 ILE 3 HG12 -0.12 -0.03 -0.04 -0.04 1.49 1.27 1xqqA76 ILE 3 HG13 -0.10 -0.06 -0.25 -0.04 1.21 0.76 1xqqA76 ILE 3 HG23 -0.12 0.02 -0.15 -0.04 0.93 0.64 1xqqA76 ILE 3 HD13 -0.07 -0.00 -0.15 -0.04 0.88 0.62 1xqqA76 PHE 4 H -0.26 0.68 0.34 -0.55 8.34 8.55 1xqqA76 PHE 4 HA -0.02 0.31 1.10 -0.75 4.62 5.26 1xqqA76 PHE 4 HB2 -0.04 -0.06 0.07 -0.04 3.15 3.08 1xqqA76 PHE 4 HB3 -0.03 0.04 -0.01 -0.04 3.06 3.02 1xqqA76 PHE 4 HD2 -0.01 0.09 -0.28 -0.04 7.28 7.04 1xqqA76 PHE 4 HE2 -0.00 0.01 -0.19 -0.04 7.38 7.15 1xqqA76 PHE 4 HZ -0.00 -0.05 -0.08 -0.04 7.32 7.14 1xqqA76 VAL 5 H 0.10 0.61 0.25 -0.55 8.24 8.64 1xqqA76 VAL 5 HA -0.00 0.19 0.87 -0.75 4.13 4.44 1xqqA76 VAL 5 HB 0.01 -0.06 -0.01 -0.04 2.12 2.03 1xqqA76 VAL 5 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.67 1xqqA76 VAL 5 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.64 1xqqA76 LYS 6 H -0.06 0.51 0.23 -0.55 8.42 8.54 1xqqA76 LYS 6 HA -0.00 0.13 0.99 -0.75 4.32 4.68 1xqqA76 LYS 6 HB2 -0.08 -0.04 0.06 -0.04 1.87 1.77 1xqqA76 LYS 6 HB3 -0.15 0.02 0.28 -0.04 1.79 1.90 1xqqA76 LYS 6 HG2 0.04 0.24 -0.04 -0.04 1.46 1.66 1xqqA76 LYS 6 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 1xqqA76 LYS 6 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 1xqqA76 LYS 6 HD3 0.10 -0.01 -0.00 -0.04 1.68 1.73 1xqqA76 LYS 6 HE2 0.08 0.05 -0.01 -0.04 2.99 3.06 1xqqA76 LYS 6 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1xqqA76 THR 7 H 0.01 0.35 0.21 -0.55 8.28 8.31 1xqqA76 THR 7 HA 0.02 0.15 0.70 -0.75 4.39 4.51 1xqqA76 THR 7 HB 0.02 -0.08 0.19 -0.04 4.32 4.41 1xqqA76 THR 7 HG23 0.01 0.05 -0.03 -0.04 1.22 1.22 1xqqA76 LEU 8 H 0.02 -0.00 0.13 -0.55 8.37 7.96 1xqqA76 LEU 8 HA 0.03 0.21 0.65 -0.75 4.35 4.49 1xqqA76 LEU 8 HB2 0.01 -0.15 0.21 -0.04 1.64 1.68 1xqqA76 LEU 8 HB3 0.02 0.03 0.04 -0.04 1.64 1.69 1xqqA76 LEU 8 HG 0.02 0.04 0.09 -0.04 1.64 1.75 1xqqA76 LEU 8 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 1xqqA76 LEU 8 HD23 0.02 0.01 0.04 -0.04 0.89 0.92 1xqqA76 THR 9 H 0.01 -0.05 0.05 -0.55 8.28 7.74 1xqqA76 THR 9 HA 0.01 0.16 0.44 -0.75 4.39 4.25 1xqqA76 THR 9 HB 0.01 0.06 0.09 -0.04 4.32 4.44 1xqqA76 THR 9 HG23 0.01 0.01 0.03 -0.04 1.22 1.22 1xqqA76 GLY 10 H 0.01 -0.05 -0.01 -0.55 8.43 7.83 1xqqA76 GLY 10 HA2 0.01 0.22 0.71 -0.51 4.01 4.43 1xqqA76 GLY 10 HA3 0.00 0.02 0.02 -0.51 4.01 3.54 1xqqA76 LYS 11 H 0.01 0.16 0.11 -0.55 8.42 8.14 1xqqA76 LYS 11 HA 0.00 0.18 0.80 -0.75 4.32 4.55 1xqqA76 LYS 11 HB2 0.01 -0.01 -0.17 -0.04 1.87 1.66 1xqqA76 LYS 11 HB3 0.01 -0.10 0.05 -0.04 1.79 1.71 1xqqA76 LYS 11 HG2 0.01 0.01 -0.17 -0.04 1.46 1.27 1xqqA76 LYS 11 HG3 0.01 0.06 0.00 -0.04 1.46 1.49 1xqqA76 LYS 11 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1xqqA76 LYS 11 HD3 0.01 0.05 -0.06 -0.04 1.68 1.64 1xqqA76 LYS 11 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1xqqA76 LYS 11 HE3 0.01 -0.08 -0.03 -0.04 2.99 2.84 1xqqA76 THR 12 H 0.00 0.28 0.11 -0.55 8.28 8.13 1xqqA76 THR 12 HA 0.02 0.25 0.96 -0.75 4.39 4.86 1xqqA76 THR 12 HB -0.04 -0.02 0.07 -0.04 4.32 4.29 1xqqA76 THR 12 HG23 0.00 0.03 -0.14 -0.04 1.22 1.07 1xqqA76 ILE 13 H 0.05 0.53 0.25 -0.55 8.25 8.53 1xqqA76 ILE 13 HA 0.06 0.14 0.66 -0.75 4.18 4.29 1xqqA76 ILE 13 HB 0.03 0.04 0.08 -0.04 1.89 2.01 1xqqA76 ILE 13 HG12 0.03 0.09 0.05 -0.04 1.49 1.62 1xqqA76 ILE 13 HG13 0.04 -0.11 -0.00 -0.04 1.21 1.09 1xqqA76 ILE 13 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 1xqqA76 ILE 13 HD13 0.01 0.00 -0.09 -0.04 0.88 0.77 1xqqA76 THR 14 H 0.07 0.18 0.19 -0.55 8.28 8.17 1xqqA76 THR 14 HA 0.04 0.23 1.01 -0.75 4.39 4.93 1xqqA76 THR 14 HB 0.05 -0.03 0.06 -0.04 4.32 4.36 1xqqA76 THR 14 HG23 0.00 0.04 -0.06 -0.04 1.22 1.16 1xqqA76 LEU 15 H -0.10 0.67 0.38 -0.55 8.37 8.77 1xqqA76 LEU 15 HA -0.03 0.11 0.78 -0.75 4.35 4.46 1xqqA76 LEU 15 HB2 -0.06 0.02 0.00 -0.04 1.64 1.56 1xqqA76 LEU 15 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.59 1xqqA76 LEU 15 HG -0.02 -0.04 -0.31 -0.04 1.64 1.23 1xqqA76 LEU 15 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.65 1xqqA76 LEU 15 HD23 -0.01 0.05 -0.08 -0.04 0.89 0.81 1xqqA76 GLU 16 H -0.03 0.19 0.11 -0.55 8.60 8.32 1xqqA76 GLU 16 HA -0.06 0.26 0.85 -0.75 4.29 4.59 1xqqA76 GLU 16 HB2 -0.02 -0.00 -0.03 -0.04 2.09 2.00 1xqqA76 GLU 16 HB3 -0.02 -0.05 0.14 -0.04 1.99 2.02 1xqqA76 GLU 16 HG2 -0.02 -0.06 -0.04 -0.04 2.34 2.18 1xqqA76 GLU 16 HG3 -0.02 -0.01 -0.19 -0.04 2.34 2.08 1xqqA76 VAL 17 H -0.07 0.49 0.08 -0.55 8.24 8.20 1xqqA76 VAL 17 HA -0.03 -0.02 0.74 -0.75 4.13 4.07 1xqqA76 VAL 17 HB -0.04 0.04 0.02 -0.04 2.12 2.10 1xqqA76 VAL 17 HG13 -0.04 -0.03 -0.20 -0.04 0.97 0.66 1xqqA76 VAL 17 HG23 -0.08 0.04 -0.08 -0.04 0.95 0.79 1xqqA76 GLU 18 H -0.03 0.06 0.18 -0.55 8.60 8.26 1xqqA76 GLU 18 HA -0.03 0.37 0.85 -0.75 4.29 4.73 1xqqA76 GLU 18 HB2 -0.02 -0.08 0.07 -0.04 2.09 2.02 1xqqA76 GLU 18 HB3 -0.02 -0.02 0.14 -0.04 1.99 2.05 1xqqA76 GLU 18 HG2 -0.02 0.00 -0.08 -0.04 2.34 2.20 1xqqA76 GLU 18 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.27 1xqqA76 PRO 19 HA -0.03 0.16 0.32 -0.51 4.44 4.39 1xqqA76 PRO 19 HB2 -0.02 -0.02 0.03 -0.04 2.28 2.23 1xqqA76 PRO 19 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 1xqqA76 PRO 19 HG2 -0.01 0.05 0.06 -0.04 2.03 2.08 1xqqA76 PRO 19 HG3 -0.02 0.10 0.01 -0.04 2.03 2.08 1xqqA76 PRO 19 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 1xqqA76 PRO 19 HD3 -0.03 0.34 0.07 -0.04 3.65 3.99 1xqqA76 SER 20 H -0.02 0.15 -0.27 -0.55 8.46 7.78 1xqqA76 SER 20 HA -0.02 0.04 0.60 -0.75 4.49 4.36 1xqqA76 SER 20 HB2 -0.01 0.03 -0.08 -0.04 3.95 3.85 1xqqA76 SER 20 HB3 -0.01 0.01 0.11 -0.04 3.93 3.99 1xqqA76 ASP 21 H -0.02 0.56 -0.29 -0.55 8.40 8.11 1xqqA76 ASP 21 HA -0.01 0.07 0.88 -0.75 4.63 4.82 1xqqA76 ASP 21 HB2 -0.02 0.12 0.22 -0.04 2.71 2.99 1xqqA76 ASP 21 HB3 -0.02 0.04 0.02 -0.04 2.70 2.70 1xqqA76 THR 22 H -0.00 0.12 0.16 -0.55 8.28 8.01 1xqqA76 THR 22 HA 0.01 0.24 0.66 -0.75 4.39 4.55 1xqqA76 THR 22 HB 0.01 0.17 0.25 -0.04 4.32 4.71 1xqqA76 THR 22 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.01 1xqqA76 ILE 23 H 0.05 0.64 0.30 -0.55 8.25 8.68 1xqqA76 ILE 23 HA 0.00 0.04 0.45 -0.75 4.18 3.92 1xqqA76 ILE 23 HB 0.06 0.10 -0.23 -0.04 1.89 1.78 1xqqA76 ILE 23 HG12 0.14 0.19 -0.04 -0.04 1.49 1.74 1xqqA76 ILE 23 HG13 0.13 -0.08 -0.12 -0.04 1.21 1.09 1xqqA76 ILE 23 HG23 0.00 -0.02 -0.24 -0.04 0.93 0.62 1xqqA76 ILE 23 HD13 -0.06 -0.00 -0.14 -0.04 0.88 0.64 1xqqA76 GLU 24 H 0.02 0.57 0.05 -0.55 8.60 8.69 1xqqA76 GLU 24 HA 0.01 0.11 0.56 -0.75 4.29 4.21 1xqqA76 GLU 24 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 1xqqA76 GLU 24 HB3 0.01 -0.09 0.09 -0.04 1.99 1.95 1xqqA76 GLU 24 HG2 0.00 0.02 -0.32 -0.04 2.34 2.01 1xqqA76 GLU 24 HG3 0.00 0.02 -0.07 -0.04 2.34 2.25 1xqqA76 ASN 25 H 0.00 0.08 -0.20 -0.55 8.53 7.86 1xqqA76 ASN 25 HA -0.00 0.09 0.51 -0.75 4.76 4.60 1xqqA76 ASN 25 HB2 -0.00 -0.05 0.14 -0.04 2.88 2.92 1xqqA76 ASN 25 HB3 -0.01 0.05 0.02 -0.04 2.79 2.81 1xqqA76 ASN 25 HD21 -0.00 -0.07 0.06 -0.04 7.03 6.97 1xqqA76 ASN 25 HD22 -0.00 0.05 -0.00 -0.04 7.74 7.74 1xqqA76 VAL 26 H -0.01 0.56 -0.24 -0.55 8.24 8.01 1xqqA76 VAL 26 HA -0.02 0.00 0.42 -0.75 4.13 3.78 1xqqA76 VAL 26 HB -0.01 0.06 0.12 -0.04 2.12 2.25 1xqqA76 VAL 26 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1xqqA76 VAL 26 HG23 -0.03 0.00 -0.11 -0.04 0.95 0.77 1xqqA76 LYS 27 H -0.00 0.49 -0.27 -0.55 8.42 8.08 1xqqA76 LYS 27 HA -0.00 0.01 0.10 -0.75 4.32 3.67 1xqqA76 LYS 27 HB2 0.00 0.09 0.13 -0.04 1.87 2.06 1xqqA76 LYS 27 HB3 0.00 0.00 0.08 -0.04 1.79 1.83 1xqqA76 LYS 27 HG2 -0.00 -0.07 -0.11 -0.04 1.46 1.24 1xqqA76 LYS 27 HG3 -0.00 0.16 0.02 -0.04 1.46 1.60 1xqqA76 LYS 27 HD2 0.00 0.16 -0.01 -0.04 1.69 1.80 1xqqA76 LYS 27 HD3 0.00 -0.08 -0.11 -0.04 1.68 1.45 1xqqA76 LYS 27 HE2 0.01 -0.07 -0.17 -0.04 2.99 2.72 1xqqA76 LYS 27 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1xqqA76 ALA 28 H -0.00 0.34 -0.40 -0.55 8.40 7.79 1xqqA76 ALA 28 HA -0.00 0.06 0.46 -0.75 4.34 4.11 1xqqA76 ALA 28 HB3 -0.00 0.06 0.08 -0.04 1.41 1.51 1xqqA76 LYS 29 H -0.01 0.41 -0.20 -0.55 8.42 8.07 1xqqA76 LYS 29 HA -0.01 0.06 0.60 -0.75 4.32 4.21 1xqqA76 LYS 29 HB2 -0.01 0.15 0.08 -0.04 1.87 2.05 1xqqA76 LYS 29 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 1xqqA76 LYS 29 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.41 1xqqA76 LYS 29 HG3 -0.01 0.24 0.10 -0.04 1.46 1.75 1xqqA76 LYS 29 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 1xqqA76 LYS 29 HD3 -0.02 0.06 0.01 -0.04 1.68 1.69 1xqqA76 LYS 29 HE2 -0.01 -0.04 -0.48 -0.04 2.99 2.41 1xqqA76 LYS 29 HE3 -0.02 -0.06 -0.07 -0.04 2.99 2.79 1xqqA76 ILE 30 H -0.01 0.41 -0.19 -0.55 8.25 7.92 1xqqA76 ILE 30 HA -0.00 0.04 0.54 -0.75 4.18 4.01 1xqqA76 ILE 30 HB -0.00 0.19 0.10 -0.04 1.89 2.14 1xqqA76 ILE 30 HG12 -0.00 -0.03 -0.07 -0.04 1.49 1.35 1xqqA76 ILE 30 HG13 -0.01 0.07 -0.09 -0.04 1.21 1.14 1xqqA76 ILE 30 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.80 1xqqA76 ILE 30 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.65 1xqqA76 GLN 31 H -0.00 0.51 -0.11 -0.55 8.47 8.33 1xqqA76 GLN 31 HA 0.00 -0.24 0.54 -0.75 4.36 3.92 1xqqA76 GLN 31 HB2 0.00 0.12 0.16 -0.04 2.15 2.39 1xqqA76 GLN 31 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 1xqqA76 GLN 31 HG2 0.00 0.01 -0.04 -0.04 2.40 2.33 1xqqA76 GLN 31 HG3 0.00 0.02 -0.05 -0.04 2.39 2.32 1xqqA76 GLN 31 HE21 0.00 0.02 -0.18 -0.04 6.97 6.77 1xqqA76 GLN 31 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 1xqqA76 ASP 32 H -0.00 0.16 -0.46 -0.55 8.40 7.54 1xqqA76 ASP 32 HA -0.00 0.08 0.71 -0.75 4.63 4.67 1xqqA76 ASP 32 HB2 -0.00 0.04 0.16 -0.04 2.71 2.86 1xqqA76 ASP 32 HB3 -0.00 0.05 0.16 -0.04 2.70 2.87 1xqqA76 LYS 33 H -0.00 0.49 -0.01 -0.55 8.42 8.35 1xqqA76 LYS 33 HA 0.00 0.05 0.43 -0.75 4.32 4.04 1xqqA76 LYS 33 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 1xqqA76 LYS 33 HB3 0.00 -0.07 0.15 -0.04 1.79 1.83 1xqqA76 LYS 33 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.34 1xqqA76 LYS 33 HG3 0.01 0.01 -0.23 -0.04 1.46 1.21 1xqqA76 LYS 33 HD2 0.01 0.05 0.04 -0.04 1.69 1.74 1xqqA76 LYS 33 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 1xqqA76 LYS 33 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 1xqqA76 LYS 33 HE3 0.01 -0.05 0.00 -0.04 2.99 2.92 1xqqA76 GLU 34 H 0.00 0.52 0.02 -0.55 8.60 8.60 1xqqA76 GLU 34 HA 0.00 0.11 0.78 -0.75 4.29 4.43 1xqqA76 GLU 34 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 1xqqA76 GLU 34 HB3 0.01 -0.02 -0.11 -0.04 1.99 1.83 1xqqA76 GLU 34 HG2 0.01 -0.04 -0.10 -0.04 2.34 2.16 1xqqA76 GLU 34 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.23 1xqqA76 GLY 35 H 0.00 0.16 0.02 -0.55 8.43 8.07 1xqqA76 GLY 35 HA2 0.00 0.17 0.36 -0.51 4.01 4.03 1xqqA76 GLY 35 HA3 0.00 0.15 0.84 -0.51 4.01 4.49 1xqqA76 ILE 36 H 0.00 0.07 0.06 -0.55 8.25 7.83 1xqqA76 ILE 36 HA 0.00 0.24 0.85 -0.75 4.18 4.51 1xqqA76 ILE 36 HB 0.01 -0.04 -0.04 -0.04 1.89 1.77 1xqqA76 ILE 36 HG12 0.01 0.09 -0.28 -0.04 1.49 1.26 1xqqA76 ILE 36 HG13 0.01 -0.10 -0.31 -0.04 1.21 0.76 1xqqA76 ILE 36 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 1xqqA76 ILE 36 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 1xqqA76 PRO 37 HA 0.00 0.17 0.42 -0.51 4.44 4.52 1xqqA76 PRO 37 HB2 0.00 -0.07 0.10 -0.04 2.28 2.28 1xqqA76 PRO 37 HB3 0.00 0.09 0.09 -0.04 2.02 2.17 1xqqA76 PRO 37 HG2 0.00 -0.07 0.08 -0.04 2.03 2.00 1xqqA76 PRO 37 HG3 0.00 0.10 0.08 -0.04 2.03 2.18 1xqqA76 PRO 37 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 1xqqA76 PRO 37 HD3 0.00 0.29 0.23 -0.04 3.65 4.13 1xqqA76 PRO 38 HA 0.00 0.18 0.00 -0.51 4.44 4.11 1xqqA76 PRO 38 HB2 0.00 0.03 -0.04 -0.04 2.28 2.23 1xqqA76 PRO 38 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 1xqqA76 PRO 38 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 1xqqA76 PRO 38 HG3 0.00 0.07 0.07 -0.04 2.03 2.14 1xqqA76 PRO 38 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 1xqqA76 PRO 38 HD3 0.00 0.22 0.23 -0.04 3.65 4.06 1xqqA76 ASP 39 H 0.00 0.07 -0.07 -0.55 8.40 7.85 1xqqA76 ASP 39 HA 0.01 0.20 0.74 -0.75 4.63 4.82 1xqqA76 ASP 39 HB2 0.00 -0.00 0.08 -0.04 2.71 2.75 1xqqA76 ASP 39 HB3 0.00 0.00 0.08 -0.04 2.70 2.75 1xqqA76 GLN 40 H 0.01 0.06 -0.30 -0.55 8.47 7.69 1xqqA76 GLN 40 HA 0.01 0.06 0.38 -0.75 4.36 4.05 1xqqA76 GLN 40 HB2 0.01 -0.08 0.06 -0.04 2.15 2.09 1xqqA76 GLN 40 HB3 0.01 0.11 0.07 -0.04 2.02 2.17 1xqqA76 GLN 40 HG2 0.01 0.01 -0.11 -0.04 2.40 2.27 1xqqA76 GLN 40 HG3 0.01 -0.02 0.07 -0.04 2.39 2.40 1xqqA76 GLN 40 HE21 0.00 -0.04 0.03 -0.04 6.97 6.93 1xqqA76 GLN 40 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 1xqqA76 GLN 41 H 0.01 0.20 -0.34 -0.55 8.47 7.79 1xqqA76 GLN 41 HA 0.01 0.08 0.50 -0.75 4.36 4.20 1xqqA76 GLN 41 HB2 0.01 0.13 -0.01 -0.04 2.15 2.23 1xqqA76 GLN 41 HB3 0.01 -0.07 -0.15 -0.04 2.02 1.76 1xqqA76 GLN 41 HG2 0.01 -0.05 -0.12 -0.04 2.40 2.20 1xqqA76 GLN 41 HG3 0.01 0.15 -0.18 -0.04 2.39 2.33 1xqqA76 GLN 41 HE21 0.00 0.38 -0.27 -0.04 6.97 7.04 1xqqA76 GLN 41 HE22 0.00 0.17 0.02 -0.04 7.69 7.84 1xqqA76 ARG 42 H 0.01 0.46 0.25 -0.55 8.46 8.64 1xqqA76 ARG 42 HA 0.01 0.06 0.46 -0.75 4.34 4.12 1xqqA76 ARG 42 HB2 0.01 0.09 -0.10 -0.04 1.90 1.86 1xqqA76 ARG 42 HB3 0.01 0.07 -0.26 -0.04 1.80 1.58 1xqqA76 ARG 42 HG2 0.01 0.01 -0.28 -0.04 1.67 1.37 1xqqA76 ARG 42 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 1xqqA76 ARG 42 HD2 0.01 0.08 -0.09 -0.04 3.22 3.18 1xqqA76 ARG 42 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 1xqqA76 LEU 43 H 0.00 0.19 0.12 -0.55 8.37 8.14 1xqqA76 LEU 43 HA 0.03 0.33 1.17 -0.75 4.35 5.12 1xqqA76 LEU 43 HB2 -0.02 -0.06 0.05 -0.04 1.64 1.56 1xqqA76 LEU 43 HB3 -0.01 0.05 -0.10 -0.04 1.64 1.53 1xqqA76 LEU 43 HG -0.00 -0.06 -0.27 -0.04 1.64 1.27 1xqqA76 LEU 43 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1xqqA76 LEU 43 HD23 0.01 0.03 -0.20 -0.04 0.89 0.69 1xqqA76 ILE 44 H 0.08 0.85 0.38 -0.55 8.25 9.01 1xqqA76 ILE 44 HA 0.04 0.17 0.81 -0.75 4.18 4.44 1xqqA76 ILE 44 HB 0.09 0.06 -0.06 -0.04 1.89 1.93 1xqqA76 ILE 44 HG12 0.04 0.03 -0.19 -0.04 1.49 1.33 1xqqA76 ILE 44 HG13 0.01 0.01 -0.14 -0.04 1.21 1.05 1xqqA76 ILE 44 HG23 0.02 -0.03 -0.62 -0.04 0.93 0.26 1xqqA76 ILE 44 HD13 0.01 0.03 -0.22 -0.04 0.88 0.66 1xqqA76 PHE 45 H 0.13 0.58 0.04 -0.55 8.34 8.54 1xqqA76 PHE 45 HA 0.01 0.13 0.75 -0.75 4.62 4.75 1xqqA76 PHE 45 HB2 -0.13 0.00 0.05 -0.04 3.15 3.03 1xqqA76 PHE 45 HB3 -0.05 -0.21 0.21 -0.04 3.06 2.96 1xqqA76 PHE 45 HD2 -0.01 0.02 0.03 -0.04 7.28 7.28 1xqqA76 PHE 45 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 1xqqA76 PHE 45 HZ 0.02 0.04 0.01 -0.04 7.32 7.35 1xqqA76 ALA 46 H 0.00 -0.18 0.09 -0.55 8.40 7.77 1xqqA76 ALA 46 HA -0.07 0.30 0.85 -0.75 4.34 4.67 1xqqA76 ALA 46 HB3 -0.23 -0.00 0.11 -0.04 1.41 1.24 1xqqA76 GLY 47 H -0.05 -0.11 0.22 -0.55 8.43 7.94 1xqqA76 GLY 47 HA2 -0.04 0.20 0.65 -0.51 4.01 4.31 1xqqA76 GLY 47 HA3 -0.03 0.04 0.23 -0.51 4.01 3.75 1xqqA76 LYS 48 H 0.04 -0.20 0.17 -0.55 8.42 7.87 1xqqA76 LYS 48 HA 0.03 0.12 0.59 -0.75 4.32 4.30 1xqqA76 LYS 48 HB2 0.10 0.03 0.14 -0.04 1.87 2.10 1xqqA76 LYS 48 HB3 0.11 -0.13 0.15 -0.04 1.79 1.88 1xqqA76 LYS 48 HG2 0.10 0.00 -0.04 -0.04 1.46 1.48 1xqqA76 LYS 48 HG3 -0.02 0.10 -0.39 -0.04 1.46 1.11 1xqqA76 LYS 48 HD2 0.13 0.03 0.02 -0.04 1.69 1.83 1xqqA76 LYS 48 HD3 0.06 0.02 0.12 -0.04 1.68 1.84 1xqqA76 LYS 48 HE2 0.06 0.01 0.03 -0.04 2.99 3.05 1xqqA76 LYS 48 HE3 0.08 -0.05 0.03 -0.04 2.99 3.01 1xqqA76 GLN 49 H 0.02 0.19 0.24 -0.55 8.47 8.38 1xqqA76 GLN 49 HA 0.01 0.21 0.79 -0.75 4.36 4.61 1xqqA76 GLN 49 HB2 0.01 0.09 0.06 -0.04 2.15 2.27 1xqqA76 GLN 49 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1xqqA76 GLN 49 HG2 0.02 -0.01 0.13 -0.04 2.40 2.49 1xqqA76 GLN 49 HG3 0.03 -0.04 0.01 -0.04 2.39 2.35 1xqqA76 GLN 49 HE21 0.02 -0.03 0.01 -0.04 6.97 6.94 1xqqA76 GLN 49 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 1xqqA76 LEU 50 H -0.04 0.59 0.23 -0.55 8.37 8.60 1xqqA76 LEU 50 HA -0.12 0.11 0.68 -0.75 4.35 4.27 1xqqA76 LEU 50 HB2 -0.10 -0.00 -0.02 -0.04 1.64 1.47 1xqqA76 LEU 50 HB3 -0.29 -0.04 -0.02 -0.04 1.64 1.25 1xqqA76 LEU 50 HG -0.15 0.06 -0.18 -0.04 1.64 1.33 1xqqA76 LEU 50 HD13 -0.22 0.00 -0.19 -0.04 0.93 0.48 1xqqA76 LEU 50 HD23 -1.02 0.00 -0.12 -0.04 0.89 -0.29 1xqqA76 GLU 51 H 0.21 0.16 0.13 -0.55 8.60 8.55 1xqqA76 GLU 51 HA 0.05 0.13 0.71 -0.75 4.29 4.42 1xqqA76 GLU 51 HB2 0.10 0.11 -0.10 -0.04 2.09 2.16 1xqqA76 GLU 51 HB3 0.11 -0.02 -0.02 -0.04 1.99 2.02 1xqqA76 GLU 51 HG2 0.04 -0.15 -0.06 -0.04 2.34 2.14 1xqqA76 GLU 51 HG3 0.04 0.08 -0.00 -0.04 2.34 2.42 1xqqA76 ASP 52 H 0.04 0.23 0.14 -0.55 8.40 8.26 1xqqA76 ASP 52 HA 0.03 -0.02 0.01 -0.75 4.63 3.90 1xqqA76 ASP 52 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 1xqqA76 ASP 52 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 1xqqA76 GLY 53 H 0.02 0.14 0.00 -0.55 8.43 8.04 1xqqA76 GLY 53 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 1xqqA76 GLY 53 HA3 0.00 0.05 0.39 -0.51 4.01 3.94 1xqqA76 ARG 54 H 0.04 0.39 -0.28 -0.55 8.46 8.05 1xqqA76 ARG 54 HA -0.06 0.16 0.91 -0.75 4.34 4.60 1xqqA76 ARG 54 HB2 0.12 0.09 0.08 -0.04 1.90 2.14 1xqqA76 ARG 54 HB3 -0.34 -0.01 0.05 -0.04 1.80 1.46 1xqqA76 ARG 54 HG2 -0.11 0.06 -0.10 -0.04 1.67 1.48 1xqqA76 ARG 54 HG3 -0.02 -0.09 -0.20 -0.04 1.67 1.32 1xqqA76 ARG 54 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1xqqA76 ARG 54 HD3 -0.42 0.04 -0.04 -0.04 3.22 2.75 1xqqA76 THR 55 H -0.07 0.09 0.19 -0.55 8.28 7.94 1xqqA76 THR 55 HA 0.02 0.28 0.66 -0.75 4.39 4.60 1xqqA76 THR 55 HB -0.01 0.17 0.18 -0.04 4.32 4.61 1xqqA76 THR 55 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08 1xqqA76 LEU 56 H 0.00 0.48 0.21 -0.55 8.37 8.52 1xqqA76 LEU 56 HA 0.05 0.03 0.50 -0.75 4.35 4.18 1xqqA76 LEU 56 HB2 -0.03 0.01 0.18 -0.04 1.64 1.76 1xqqA76 LEU 56 HB3 -0.05 0.24 0.14 -0.04 1.64 1.92 1xqqA76 LEU 56 HG -0.01 0.19 0.03 -0.04 1.64 1.80 1xqqA76 LEU 56 HD13 -0.04 0.01 -0.07 -0.04 0.93 0.78 1xqqA76 LEU 56 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.67 1xqqA76 SER 57 H -0.01 0.24 0.05 -0.55 8.46 8.19 1xqqA76 SER 57 HA -0.01 0.11 0.51 -0.75 4.49 4.34 1xqqA76 SER 57 HB2 -0.02 0.13 0.05 -0.04 3.95 4.07 1xqqA76 SER 57 HB3 -0.03 -0.06 -0.03 -0.04 3.93 3.77 1xqqA76 ASP 58 H -0.06 -0.04 -0.32 -0.55 8.40 7.43 1xqqA76 ASP 58 HA -0.10 0.09 0.30 -0.75 4.63 4.16 1xqqA76 ASP 58 HB2 -0.12 -0.13 0.13 -0.04 2.71 2.55 1xqqA76 ASP 58 HB3 -0.32 0.14 0.08 -0.04 2.70 2.56 1xqqA76 TYR 59 H 0.00 0.31 -0.19 -0.55 8.29 7.87 1xqqA76 TYR 59 HA -0.02 0.12 0.76 -0.75 4.56 4.67 1xqqA76 TYR 59 HB2 -0.16 0.01 0.03 -0.04 3.06 2.91 1xqqA76 TYR 59 HB3 -0.17 -0.01 -0.10 -0.04 2.98 2.66 1xqqA76 TYR 59 HD2 -0.04 0.10 -0.02 -0.04 7.15 7.15 1xqqA76 TYR 59 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 1xqqA76 ASN 60 H 0.03 0.13 -0.52 -0.55 8.53 7.62 1xqqA76 ASN 60 HA 0.01 0.07 0.27 -0.75 4.76 4.36 1xqqA76 ASN 60 HB2 0.03 0.05 -0.06 -0.04 2.88 2.86 1xqqA76 ASN 60 HB3 0.07 0.05 0.31 -0.04 2.79 3.18 1xqqA76 ASN 60 HD21 0.06 0.01 0.06 -0.04 7.03 7.11 1xqqA76 ASN 60 HD22 0.04 -0.05 0.01 -0.04 7.74 7.70 1xqqA76 ILE 61 H -0.05 0.62 0.11 -0.55 8.25 8.39 1xqqA76 ILE 61 HA -0.17 0.11 0.80 -0.75 4.18 4.16 1xqqA76 ILE 61 HB -0.21 -0.05 0.18 -0.04 1.89 1.77 1xqqA76 ILE 61 HG12 -1.76 0.06 -0.11 -0.04 1.49 -0.36 1xqqA76 ILE 61 HG13 -0.42 -0.09 -0.20 -0.04 1.21 0.45 1xqqA76 ILE 61 HG23 -0.22 0.03 -0.10 -0.04 0.93 0.60 1xqqA76 ILE 61 HD13 -0.62 -0.02 -0.08 -0.04 0.88 0.13 1xqqA76 GLN 62 H 0.01 0.18 -0.05 -0.55 8.47 8.07 1xqqA76 GLN 62 HA -0.02 0.16 0.72 -0.75 4.36 4.47 1xqqA76 GLN 62 HB2 0.03 0.13 0.11 -0.04 2.15 2.37 1xqqA76 GLN 62 HB3 0.01 -0.09 0.13 -0.04 2.02 2.02 1xqqA76 GLN 62 HG2 0.01 -0.02 -0.14 -0.04 2.40 2.21 1xqqA76 GLN 62 HG3 0.04 0.12 -0.21 -0.04 2.39 2.29 1xqqA76 GLN 62 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 1xqqA76 GLN 62 HE22 0.02 -0.00 -0.00 -0.04 7.69 7.67 1xqqA76 LYS 63 H -0.00 0.06 0.08 -0.55 8.42 8.01 1xqqA76 LYS 63 HA -0.05 0.08 0.55 -0.75 4.32 4.14 1xqqA76 LYS 63 HB2 -0.00 -0.00 0.11 -0.04 1.87 1.94 1xqqA76 LYS 63 HB3 -0.01 0.00 0.13 -0.04 1.79 1.87 1xqqA76 LYS 63 HG2 0.01 -0.05 0.09 -0.04 1.46 1.47 1xqqA76 LYS 63 HG3 0.03 0.05 -0.12 -0.04 1.46 1.37 1xqqA76 LYS 63 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1xqqA76 LYS 63 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1xqqA76 LYS 63 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1xqqA76 LYS 63 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1xqqA76 GLU 64 H -0.08 0.36 0.30 -0.55 8.60 8.63 1xqqA76 GLU 64 HA 0.17 -0.01 0.32 -0.75 4.29 4.02 1xqqA76 GLU 64 HB2 0.09 0.14 -0.19 -0.04 2.09 2.09 1xqqA76 GLU 64 HB3 0.17 -0.01 0.15 -0.04 1.99 2.25 1xqqA76 GLU 64 HG2 0.05 -0.11 -0.22 -0.04 2.34 2.02 1xqqA76 GLU 64 HG3 0.07 0.01 -0.06 -0.04 2.34 2.32 1xqqA76 SER 65 H -0.06 0.26 -0.21 -0.55 8.46 7.89 1xqqA76 SER 65 HA 0.15 0.11 0.14 -0.75 4.49 4.13 1xqqA76 SER 65 HB2 -0.02 0.09 -0.03 -0.04 3.95 3.95 1xqqA76 SER 65 HB3 0.11 -0.05 -0.11 -0.04 3.93 3.84 1xqqA76 THR 66 H 0.17 0.18 0.19 -0.55 8.28 8.27 1xqqA76 THR 66 HA 0.15 0.12 1.05 -0.75 4.39 4.95 1xqqA76 THR 66 HB 0.01 -0.02 0.11 -0.04 4.32 4.39 1xqqA76 THR 66 HG23 -0.08 0.04 -0.08 -0.04 1.22 1.05 1xqqA76 LEU 67 H -0.00 0.71 0.40 -0.55 8.37 8.93 1xqqA76 LEU 67 HA 0.09 0.30 1.00 -0.75 4.35 4.98 1xqqA76 LEU 67 HB2 -0.01 -0.05 0.04 -0.04 1.64 1.58 1xqqA76 LEU 67 HB3 0.03 0.04 0.14 -0.04 1.64 1.80 1xqqA76 LEU 67 HG -0.02 -0.00 -0.13 -0.04 1.64 1.44 1xqqA76 LEU 67 HD13 -0.07 -0.03 -0.13 -0.04 0.93 0.66 1xqqA76 LEU 67 HD23 0.02 0.02 -0.11 -0.04 0.89 0.77 1xqqA76 HIS 68 H 0.12 0.78 0.39 -0.55 8.41 9.16 1xqqA76 HIS 68 HA 0.03 0.10 0.96 -0.75 4.63 4.97 1xqqA76 HIS 68 HB2 0.03 0.01 0.13 -0.04 3.26 3.38 1xqqA76 HIS 68 HB3 0.02 0.00 -0.06 -0.04 3.20 3.12 1xqqA76 HIS 68 HD2 0.01 0.03 -0.01 -0.04 6.97 6.96 1xqqA76 HIS 68 HE1 -0.01 -0.06 0.01 -0.04 7.75 7.65 1xqqA76 LEU 69 H 0.06 0.65 0.26 -0.55 8.37 8.79 1xqqA76 LEU 69 HA 0.04 0.24 0.95 -0.75 4.35 4.83 1xqqA76 LEU 69 HB2 0.02 -0.08 -0.09 -0.04 1.64 1.44 1xqqA76 LEU 69 HB3 0.02 0.04 0.05 -0.04 1.64 1.72 1xqqA76 LEU 69 HG 0.02 0.04 -0.23 -0.04 1.64 1.43 1xqqA76 LEU 69 HD13 0.01 0.03 -0.09 -0.04 0.93 0.84 1xqqA76 LEU 69 HD23 0.01 -0.03 -0.11 -0.04 0.89 0.72 1xqqA76 VAL 70 H 0.03 0.60 0.38 -0.55 8.24 8.70 1xqqA76 VAL 70 HA 0.03 0.09 0.83 -0.75 4.13 4.32 1xqqA76 VAL 70 HB 0.02 -0.04 0.05 -0.04 2.12 2.10 1xqqA76 VAL 70 HG13 0.03 0.01 -0.17 -0.04 0.97 0.81 1xqqA76 VAL 70 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.74 1xqqA76 LEU 71 H 0.01 0.09 0.14 -0.55 8.37 8.07 1xqqA76 LEU 71 HA 0.01 0.36 0.68 -0.75 4.35 4.64 1xqqA76 LEU 71 HB2 0.01 -0.05 0.07 -0.04 1.64 1.63 1xqqA76 LEU 71 HB3 0.01 0.06 -0.06 -0.04 1.64 1.61 1xqqA76 LEU 71 HG 0.01 -0.06 0.04 -0.04 1.64 1.58 1xqqA76 LEU 71 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 1xqqA76 LEU 71 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1xqqA76 ARG 72 H 0.01 0.69 0.16 -0.55 8.46 8.77 1xqqA76 ARG 72 HA 0.01 0.06 0.74 -0.75 4.34 4.40 1xqqA76 ARG 72 HB2 0.01 0.12 -0.09 -0.04 1.90 1.90 1xqqA76 ARG 72 HB3 0.01 0.12 0.20 -0.04 1.80 2.09 1xqqA76 ARG 72 HG2 0.01 -0.18 -0.27 -0.04 1.67 1.18 1xqqA76 ARG 72 HG3 0.01 0.00 -0.03 -0.04 1.67 1.60 1xqqA76 ARG 72 HD2 0.01 -0.10 -0.01 -0.04 3.22 3.08 1xqqA76 ARG 72 HD3 0.01 0.20 0.08 -0.04 3.22 3.46 1xqqA76 LEU 73 H 0.01 0.30 -0.09 -0.55 8.37 8.04 1xqqA76 LEU 73 HA 0.00 0.09 0.79 -0.75 4.35 4.48 1xqqA76 LEU 73 HB2 0.00 0.03 0.17 -0.04 1.64 1.80 1xqqA76 LEU 73 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 1xqqA76 LEU 73 HG 0.01 -0.01 -0.25 -0.04 1.64 1.35 1xqqA76 LEU 73 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1xqqA76 LEU 73 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 1xqqA76 ARG 74 H 0.00 0.08 -0.04 -0.55 8.46 7.95 1xqqA76 ARG 74 HA 0.00 0.24 0.83 -0.75 4.34 4.66 1xqqA76 ARG 74 HB2 0.01 -0.03 0.03 -0.04 1.90 1.87 1xqqA76 ARG 74 HB3 0.01 -0.04 -0.08 -0.04 1.80 1.65 1xqqA76 ARG 74 HG2 0.01 0.11 -0.34 -0.04 1.67 1.40 1xqqA76 ARG 74 HG3 0.01 0.02 -0.13 -0.04 1.67 1.52 1xqqA76 ARG 74 HD2 0.01 0.05 -0.03 -0.04 3.22 3.20 1xqqA76 ARG 74 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 1xqqA76 GLY 75 H 0.00 -0.03 0.14 -0.55 8.43 8.00 1xqqA76 GLY 75 HA2 0.00 0.00 0.31 -0.51 4.01 3.82 1xqqA76 GLY 75 HA3 0.00 0.27 0.94 -0.51 4.01 4.71 1xqqA76 GLY 76 H 0.00 -0.02 0.06 -0.55 8.43 7.92 1xqqA76 GLY 76 HA2 0.00 0.14 0.41 -0.51 4.01 4.06 1xqqA76 GLY 76 HA3 0.00 0.12 -0.10 -0.51 4.01 3.53