============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 12 1.000 -2.887 4.465 9.622 -99.200 -91.000 PHE 29 1.000 -3.115 7.058 -1.651 -99.200 -91.000 TYR 32 0.840 -8.805 7.371 -7.079 -99.200 -91.000 TYR 44 0.840 4.081 3.655 9.198 -99.200 -91.000 PHE 46 1.000 2.442 7.576 8.006 -99.200 -91.000 HIS 48 0.900 3.115 13.560 3.669 -99.200 -91.000 HIS 63 0.900 -11.231 2.469 4.608 -99.200 -91.000 HIS 64 0.900 -12.222 -1.732 4.721 -99.200 -91.000 TYR 65 0.840 -7.388 -1.734 -5.059 -99.200 -91.000 HIS 68 0.900 -0.405 -6.727 -4.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnqA4 GLY -6 HA2 0.00 -0.02 0.12 -0.51 4.01 3.60 2dnqA4 GLY -6 HA3 0.00 -0.08 0.16 -0.51 4.01 3.58 2dnqA4 SER -5 H 0.00 0.12 -0.00 -0.55 8.46 8.04 2dnqA4 SER -5 HA 0.00 0.15 0.98 -0.75 4.49 4.87 2dnqA4 SER -5 HB2 0.00 -0.06 0.15 -0.04 3.95 4.01 2dnqA4 SER -5 HB3 0.00 0.11 0.07 -0.04 3.93 4.08 2dnqA4 SER -4 H 0.00 0.15 0.03 -0.55 8.46 8.10 2dnqA4 SER -4 HA 0.00 -0.04 0.30 -0.75 4.49 3.99 2dnqA4 SER -4 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 2dnqA4 SER -4 HB3 0.00 0.00 0.05 -0.04 3.93 3.94 2dnqA4 GLY -3 H 0.00 -0.00 0.12 -0.55 8.43 8.00 2dnqA4 GLY -3 HA2 0.00 -0.08 0.44 -0.51 4.01 3.86 2dnqA4 GLY -3 HA3 0.00 0.10 0.46 -0.51 4.01 4.06 2dnqA4 SER -2 H 0.00 0.14 0.20 -0.55 8.46 8.26 2dnqA4 SER -2 HA 0.00 0.25 0.79 -0.75 4.49 4.78 2dnqA4 SER -2 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 2dnqA4 SER -2 HB3 0.00 0.04 -0.21 -0.04 3.93 3.72 2dnqA4 SER -1 H 0.00 0.25 0.09 -0.55 8.46 8.26 2dnqA4 SER -1 HA 0.00 0.05 0.76 -0.75 4.49 4.56 2dnqA4 SER -1 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 2dnqA4 SER -1 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 2dnqA4 GLY 0 H 0.00 0.05 0.12 -0.55 8.43 8.06 2dnqA4 GLY 0 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2dnqA4 GLY 0 HA3 -0.01 0.12 0.72 -0.51 4.01 4.33 2dnqA4 MET 1 H -0.00 -0.06 0.18 -0.55 8.47 8.04 2dnqA4 MET 1 HA -0.00 0.41 0.56 -0.75 4.52 4.73 2dnqA4 MET 1 HB2 0.01 -0.07 0.04 -0.04 2.15 2.08 2dnqA4 MET 1 HB3 0.02 0.06 0.10 -0.04 2.03 2.18 2dnqA4 MET 1 HG2 0.03 0.11 0.03 -0.04 2.63 2.76 2dnqA4 MET 1 HG3 0.02 -0.20 0.07 -0.04 2.56 2.41 2dnqA4 MET 1 HE3 0.18 0.01 -0.02 -0.04 2.10 2.22 2dnqA4 VAL 2 H -0.03 0.45 0.05 -0.55 8.24 8.16 2dnqA4 VAL 2 HA -0.09 0.12 0.79 -0.75 4.13 4.19 2dnqA4 VAL 2 HB -0.03 -0.01 -0.13 -0.04 2.12 1.91 2dnqA4 VAL 2 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 2dnqA4 VAL 2 HG23 -0.03 0.03 -0.31 -0.04 0.95 0.60 2dnqA4 LYS 3 H -0.22 0.18 0.10 -0.55 8.42 7.92 2dnqA4 LYS 3 HA -0.39 0.07 0.59 -0.75 4.32 3.84 2dnqA4 LYS 3 HB2 -0.86 -0.02 0.02 -0.04 1.87 0.96 2dnqA4 LYS 3 HB3 -0.32 0.08 0.08 -0.04 1.79 1.59 2dnqA4 LYS 3 HG2 -0.19 0.03 -0.27 -0.04 1.46 0.99 2dnqA4 LYS 3 HG3 -0.38 -0.06 -0.10 -0.04 1.46 0.88 2dnqA4 LYS 3 HD2 -0.38 0.04 -0.10 -0.04 1.69 1.20 2dnqA4 LYS 3 HD3 -0.85 -0.00 -0.13 -0.04 1.68 0.66 2dnqA4 LYS 3 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.82 2dnqA4 LYS 3 HE3 -0.31 -0.01 -0.07 -0.04 2.99 2.57 2dnqA4 LEU 4 H -0.03 0.21 0.24 -0.55 8.37 8.24 2dnqA4 LEU 4 HA 0.05 0.01 1.14 -0.75 4.35 4.79 2dnqA4 LEU 4 HB2 -0.17 -0.02 0.24 -0.04 1.64 1.66 2dnqA4 LEU 4 HB3 0.05 0.03 -0.00 -0.04 1.64 1.68 2dnqA4 LEU 4 HG -0.07 0.07 -0.23 -0.04 1.64 1.36 2dnqA4 LEU 4 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.77 2dnqA4 LEU 4 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.78 2dnqA4 PHE 5 H 0.25 0.48 0.47 -0.55 8.34 8.99 2dnqA4 PHE 5 HA 0.44 0.14 0.89 -0.75 4.62 5.34 2dnqA4 PHE 5 HB2 0.24 -0.04 0.07 -0.04 3.15 3.37 2dnqA4 PHE 5 HB3 0.10 0.06 0.16 -0.04 3.06 3.34 2dnqA4 PHE 5 HD2 0.08 -0.03 -0.05 -0.04 7.28 7.25 2dnqA4 PHE 5 HE2 0.01 0.03 -0.10 -0.04 7.38 7.28 2dnqA4 PHE 5 HZ 0.04 -0.00 -0.07 -0.04 7.32 7.24 2dnqA4 ILE 6 H -0.09 0.44 0.41 -0.55 8.25 8.46 2dnqA4 ILE 6 HA -0.37 0.42 1.20 -0.75 4.18 4.68 2dnqA4 ILE 6 HB -0.03 -0.12 0.19 -0.04 1.89 1.88 2dnqA4 ILE 6 HG12 0.14 0.01 -0.23 -0.04 1.49 1.37 2dnqA4 ILE 6 HG13 0.09 0.06 -0.37 -0.04 1.21 0.95 2dnqA4 ILE 6 HG23 -0.02 0.00 -0.18 -0.04 0.93 0.69 2dnqA4 ILE 6 HD13 0.30 -0.03 -0.22 -0.04 0.88 0.90 2dnqA4 GLY 7 H -0.40 0.67 0.38 -0.55 8.43 8.54 2dnqA4 GLY 7 HA2 -0.06 0.28 1.14 -0.51 4.01 4.86 2dnqA4 GLY 7 HA3 -0.12 0.02 0.39 -0.51 4.01 3.79 2dnqA4 ASN 8 H 0.02 0.30 0.27 -0.55 8.53 8.57 2dnqA4 ASN 8 HA -0.00 0.04 0.37 -0.75 4.76 4.41 2dnqA4 ASN 8 HB2 -0.03 -0.07 -0.21 -0.04 2.88 2.53 2dnqA4 ASN 8 HB3 -0.06 0.10 0.33 -0.04 2.79 3.11 2dnqA4 ASN 8 HD21 -0.04 -0.04 -0.08 -0.04 7.03 6.84 2dnqA4 ASN 8 HD22 -0.03 -0.04 -0.03 -0.04 7.74 7.59 2dnqA4 LEU 9 H -0.01 0.15 -0.04 -0.55 8.37 7.93 2dnqA4 LEU 9 HA -0.01 0.15 0.62 -0.75 4.35 4.36 2dnqA4 LEU 9 HB2 -0.02 -0.07 -0.15 -0.04 1.64 1.36 2dnqA4 LEU 9 HB3 -0.01 0.07 -0.14 -0.04 1.64 1.53 2dnqA4 LEU 9 HG -0.03 -0.00 -0.44 -0.04 1.64 1.13 2dnqA4 LEU 9 HD13 -0.03 -0.02 -0.31 -0.04 0.93 0.52 2dnqA4 LEU 9 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.64 2dnqA4 PRO 10 HA 0.02 0.16 0.42 -0.51 4.44 4.54 2dnqA4 PRO 10 HB2 0.12 -0.28 0.20 -0.04 2.28 2.27 2dnqA4 PRO 10 HB3 0.07 0.19 0.11 -0.04 2.02 2.35 2dnqA4 PRO 10 HG2 0.19 -0.22 -0.03 -0.04 2.03 1.92 2dnqA4 PRO 10 HG3 0.08 0.32 0.08 -0.04 2.03 2.46 2dnqA4 PRO 10 HD2 0.03 0.03 0.09 -0.04 3.68 3.79 2dnqA4 PRO 10 HD3 0.01 0.25 0.19 -0.04 3.65 4.06 2dnqA4 ARG 11 H 0.03 0.13 0.18 -0.55 8.46 8.25 2dnqA4 ARG 11 HA 0.00 0.24 0.74 -0.75 4.34 4.57 2dnqA4 ARG 11 HB2 -0.00 0.04 0.06 -0.04 1.90 1.95 2dnqA4 ARG 11 HB3 -0.00 -0.03 0.12 -0.04 1.80 1.85 2dnqA4 ARG 11 HG2 -0.01 -0.00 -0.03 -0.04 1.67 1.58 2dnqA4 ARG 11 HG3 -0.02 0.03 -0.21 -0.04 1.67 1.43 2dnqA4 ARG 11 HD2 -0.01 0.03 0.08 -0.04 3.22 3.28 2dnqA4 ARG 11 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.19 2dnqA4 GLU 12 H 0.02 0.01 0.08 -0.55 8.60 8.16 2dnqA4 GLU 12 HA -0.07 0.15 0.47 -0.75 4.29 4.08 2dnqA4 GLU 12 HB2 -0.37 -0.01 0.05 -0.04 2.09 1.72 2dnqA4 GLU 12 HB3 -0.49 0.00 0.01 -0.04 1.99 1.48 2dnqA4 GLU 12 HG2 -0.14 0.04 0.01 -0.04 2.34 2.21 2dnqA4 GLU 12 HG3 -0.10 -0.05 0.03 -0.04 2.34 2.18 2dnqA4 ALA 13 H 0.12 -0.04 -0.51 -0.55 8.40 7.43 2dnqA4 ALA 13 HA 0.20 -0.03 0.29 -0.75 4.34 4.05 2dnqA4 ALA 13 HB3 0.07 0.03 -0.14 -0.04 1.41 1.34 2dnqA4 THR 14 H 0.07 0.08 0.16 -0.55 8.28 8.05 2dnqA4 THR 14 HA 0.02 0.28 0.87 -0.75 4.39 4.80 2dnqA4 THR 14 HB 0.01 -0.05 0.07 -0.04 4.32 4.32 2dnqA4 THR 14 HG23 0.01 0.08 -0.24 -0.04 1.22 1.03 2dnqA4 GLU 15 H 0.01 0.27 0.08 -0.55 8.60 8.41 2dnqA4 GLU 15 HA 0.03 0.07 0.21 -0.75 4.29 3.85 2dnqA4 GLU 15 HB2 0.00 0.04 0.12 -0.04 2.09 2.21 2dnqA4 GLU 15 HB3 0.01 0.00 0.01 -0.04 1.99 1.98 2dnqA4 GLU 15 HG2 0.02 -0.07 -0.07 -0.04 2.34 2.18 2dnqA4 GLU 15 HG3 0.01 -0.06 -0.21 -0.04 2.34 2.05 2dnqA4 GLN 16 H 0.02 0.06 -0.37 -0.55 8.47 7.63 2dnqA4 GLN 16 HA 0.03 0.09 0.35 -0.75 4.36 4.07 2dnqA4 GLN 16 HB2 0.02 0.04 0.05 -0.04 2.15 2.22 2dnqA4 GLN 16 HB3 0.02 -0.08 0.07 -0.04 2.02 1.99 2dnqA4 GLN 16 HG2 0.02 0.02 -0.32 -0.04 2.40 2.08 2dnqA4 GLN 16 HG3 0.02 0.03 -0.03 -0.04 2.39 2.36 2dnqA4 GLN 16 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 2dnqA4 GLN 16 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 2dnqA4 GLU 17 H 0.04 0.05 -0.08 -0.55 8.60 8.06 2dnqA4 GLU 17 HA 0.03 0.05 0.32 -0.75 4.29 3.93 2dnqA4 GLU 17 HB2 0.06 -0.11 0.20 -0.04 2.09 2.21 2dnqA4 GLU 17 HB3 0.05 0.05 -0.03 -0.04 1.99 2.03 2dnqA4 GLU 17 HG2 0.06 0.03 0.04 -0.04 2.34 2.43 2dnqA4 GLU 17 HG3 0.05 -0.02 0.08 -0.04 2.34 2.41 2dnqA4 ILE 18 H 0.05 0.46 -0.26 -0.55 8.25 7.95 2dnqA4 ILE 18 HA 0.00 0.04 0.31 -0.75 4.18 3.79 2dnqA4 ILE 18 HB 0.09 0.03 -0.02 -0.04 1.89 1.95 2dnqA4 ILE 18 HG12 0.04 0.00 -0.22 -0.04 1.49 1.27 2dnqA4 ILE 18 HG13 0.05 0.02 -0.19 -0.04 1.21 1.05 2dnqA4 ILE 18 HG23 0.25 -0.00 -0.23 -0.04 0.93 0.91 2dnqA4 ILE 18 HD13 -0.00 -0.01 -0.14 -0.04 0.88 0.68 2dnqA4 ARG 19 H 0.10 0.65 0.01 -0.55 8.46 8.66 2dnqA4 ARG 19 HA 0.22 -0.04 0.29 -0.75 4.34 4.05 2dnqA4 ARG 19 HB2 0.07 -0.05 0.07 -0.04 1.90 1.94 2dnqA4 ARG 19 HB3 0.06 0.11 0.18 -0.04 1.80 2.11 2dnqA4 ARG 19 HG2 0.08 -0.08 -0.10 -0.04 1.67 1.53 2dnqA4 ARG 19 HG3 0.04 -0.01 -0.12 -0.04 1.67 1.54 2dnqA4 ARG 19 HD2 0.06 0.07 -0.63 -0.04 3.22 2.68 2dnqA4 ARG 19 HD3 0.04 -0.02 -0.14 -0.04 3.22 3.06 2dnqA4 SER 20 H 0.06 0.76 -0.32 -0.55 8.46 8.41 2dnqA4 SER 20 HA 0.04 -0.03 0.41 -0.75 4.49 4.16 2dnqA4 SER 20 HB2 0.02 -0.04 0.03 -0.04 3.95 3.93 2dnqA4 SER 20 HB3 0.00 0.18 0.13 -0.04 3.93 4.20 2dnqA4 LEU 21 H -0.02 0.59 0.02 -0.55 8.37 8.41 2dnqA4 LEU 21 HA -0.12 -0.02 0.32 -0.75 4.35 3.78 2dnqA4 LEU 21 HB2 -0.25 0.23 0.17 -0.04 1.64 1.74 2dnqA4 LEU 21 HB3 -0.41 -0.06 -0.01 -0.04 1.64 1.12 2dnqA4 LEU 21 HG -0.15 0.16 0.07 -0.04 1.64 1.67 2dnqA4 LEU 21 HD13 -0.34 -0.04 -0.10 -0.04 0.93 0.41 2dnqA4 LEU 21 HD23 -0.38 -0.01 0.00 -0.04 0.89 0.45 2dnqA4 PHE 22 H 0.15 0.36 -0.79 -0.55 8.34 7.51 2dnqA4 PHE 22 HA 0.19 0.05 0.66 -0.75 4.62 4.76 2dnqA4 PHE 22 HB2 0.05 0.21 0.07 -0.04 3.15 3.44 2dnqA4 PHE 22 HB3 0.07 -0.04 -0.07 -0.04 3.06 2.99 2dnqA4 PHE 22 HD2 0.04 0.07 -0.14 -0.04 7.28 7.20 2dnqA4 PHE 22 HE2 0.01 -0.05 -0.16 -0.04 7.38 7.14 2dnqA4 PHE 22 HZ 0.01 -0.02 -0.16 -0.04 7.32 7.11 2dnqA4 GLU 23 H 0.14 0.40 0.15 -0.55 8.60 8.74 2dnqA4 GLU 23 HA 0.08 0.16 0.29 -0.75 4.29 4.07 2dnqA4 GLU 23 HB2 0.03 0.11 0.20 -0.04 2.09 2.40 2dnqA4 GLU 23 HB3 0.02 -0.07 0.07 -0.04 1.99 1.97 2dnqA4 GLU 23 HG2 0.06 -0.22 0.13 -0.04 2.34 2.27 2dnqA4 GLU 23 HG3 0.08 0.19 -0.02 -0.04 2.34 2.55 2dnqA4 GLN 24 H -0.02 0.24 -0.91 -0.55 8.47 7.24 2dnqA4 GLN 24 HA -0.17 0.06 0.51 -0.75 4.36 4.01 2dnqA4 GLN 24 HB2 -0.61 0.17 0.00 -0.04 2.15 1.67 2dnqA4 GLN 24 HB3 -0.55 -0.04 0.01 -0.04 2.02 1.40 2dnqA4 GLN 24 HG2 -0.14 -0.05 -0.10 -0.04 2.40 2.07 2dnqA4 GLN 24 HG3 -0.12 0.14 -0.13 -0.04 2.39 2.23 2dnqA4 GLN 24 HE21 -0.09 -0.03 -0.02 -0.04 6.97 6.78 2dnqA4 GLN 24 HE22 -0.17 -0.01 -0.02 -0.04 7.69 7.45 2dnqA4 TYR 25 H 0.10 0.45 -0.12 -0.55 8.29 8.17 2dnqA4 TYR 25 HA 0.02 0.17 0.86 -0.75 4.56 4.85 2dnqA4 TYR 25 HB2 0.06 0.01 0.09 -0.04 3.06 3.18 2dnqA4 TYR 25 HB3 0.03 -0.04 0.13 -0.04 2.98 3.06 2dnqA4 TYR 25 HD2 -0.03 0.04 0.04 -0.04 7.15 7.15 2dnqA4 TYR 25 HE2 -0.09 0.05 0.03 -0.04 6.85 6.80 2dnqA4 GLY 26 H 0.09 0.19 -0.34 -0.55 8.43 7.83 2dnqA4 GLY 26 HA2 0.07 -0.06 0.32 -0.51 4.01 3.82 2dnqA4 GLY 26 HA3 0.11 0.03 0.54 -0.51 4.01 4.17 2dnqA4 LYS 27 H 0.05 0.07 0.13 -0.55 8.42 8.11 2dnqA4 LYS 27 HA 0.05 0.06 0.45 -0.75 4.32 4.13 2dnqA4 LYS 27 HB2 0.03 0.01 0.15 -0.04 1.87 2.02 2dnqA4 LYS 27 HB3 0.03 -0.07 0.08 -0.04 1.79 1.79 2dnqA4 LYS 27 HG2 0.03 0.16 -0.01 -0.04 1.46 1.60 2dnqA4 LYS 27 HG3 0.02 -0.00 0.06 -0.04 1.46 1.50 2dnqA4 LYS 27 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 2dnqA4 LYS 27 HD3 0.02 -0.06 -0.07 -0.04 1.68 1.53 2dnqA4 LYS 27 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2dnqA4 LYS 27 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 2dnqA4 VAL 28 H 0.05 0.12 0.18 -0.55 8.24 8.04 2dnqA4 VAL 28 HA 0.03 0.12 0.67 -0.75 4.13 4.20 2dnqA4 VAL 28 HB 0.05 -0.01 0.01 -0.04 2.12 2.12 2dnqA4 VAL 28 HG13 0.00 -0.04 -0.25 -0.04 0.97 0.64 2dnqA4 VAL 28 HG23 0.12 0.06 -0.10 -0.04 0.95 0.99 2dnqA4 LEU 29 H 0.02 0.29 0.14 -0.55 8.37 8.28 2dnqA4 LEU 29 HA 0.00 0.19 0.92 -0.75 4.35 4.72 2dnqA4 LEU 29 HB2 0.03 -0.06 0.18 -0.04 1.64 1.75 2dnqA4 LEU 29 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 2dnqA4 LEU 29 HG 0.04 0.21 -0.10 -0.04 1.64 1.75 2dnqA4 LEU 29 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 2dnqA4 LEU 29 HD23 0.02 0.02 -0.26 -0.04 0.89 0.63 2dnqA4 GLU 30 H -0.02 0.11 0.27 -0.55 8.60 8.42 2dnqA4 GLU 30 HA -0.10 0.24 0.97 -0.75 4.29 4.65 2dnqA4 GLU 30 HB2 -0.84 -0.09 0.13 -0.04 2.09 1.25 2dnqA4 GLU 30 HB3 -0.46 0.02 -0.04 -0.04 1.99 1.48 2dnqA4 GLU 30 HG2 -0.17 0.09 -0.02 -0.04 2.34 2.20 2dnqA4 GLU 30 HG3 -0.20 -0.01 -0.15 -0.04 2.34 1.94 2dnqA4 CYS 31 H -0.04 0.22 0.09 -0.55 8.50 8.22 2dnqA4 CYS 31 HA 0.03 0.46 0.99 -0.75 4.58 5.31 2dnqA4 CYS 31 HB2 0.04 0.00 0.04 -0.04 2.97 3.01 2dnqA4 CYS 31 HB3 0.02 0.03 -0.12 -0.04 2.97 2.86 2dnqA4 ASP 32 H 0.10 0.47 0.33 -0.55 8.40 8.75 2dnqA4 ASP 32 HA 0.01 0.21 0.99 -0.75 4.63 5.08 2dnqA4 ASP 32 HB2 0.10 -0.01 -0.06 -0.04 2.71 2.69 2dnqA4 ASP 32 HB3 0.17 -0.02 0.01 -0.04 2.70 2.81 2dnqA4 ILE 33 H -0.07 0.19 0.12 -0.55 8.25 7.95 2dnqA4 ILE 33 HA -0.23 0.36 1.01 -0.75 4.18 4.57 2dnqA4 ILE 33 HB -0.07 -0.05 0.11 -0.04 1.89 1.84 2dnqA4 ILE 33 HG12 -0.04 0.10 -0.13 -0.04 1.49 1.38 2dnqA4 ILE 33 HG13 -0.02 -0.13 -0.72 -0.04 1.21 0.30 2dnqA4 ILE 33 HG23 -0.10 0.03 -0.18 -0.04 0.93 0.63 2dnqA4 ILE 33 HD13 -0.00 -0.02 -0.29 -0.04 0.88 0.53 2dnqA4 ILE 34 H -0.89 0.77 0.31 -0.55 8.25 7.90 2dnqA4 ILE 34 HA -0.27 0.14 0.80 -0.75 4.18 4.10 2dnqA4 ILE 34 HB -0.52 0.04 -0.06 -0.04 1.89 1.30 2dnqA4 ILE 34 HG12 -0.11 0.12 -0.12 -0.04 1.49 1.33 2dnqA4 ILE 34 HG13 -0.23 -0.25 -0.68 -0.04 1.21 0.01 2dnqA4 ILE 34 HG23 -0.08 -0.01 0.10 -0.04 0.93 0.91 2dnqA4 ILE 34 HD13 0.04 0.01 -0.06 -0.04 0.88 0.82 2dnqA4 LYS 35 H -0.15 0.16 0.16 -0.55 8.42 8.04 2dnqA4 LYS 35 HA -0.00 0.04 0.36 -0.75 4.32 3.96 2dnqA4 LYS 35 HB2 0.34 0.04 -0.23 -0.04 1.87 1.98 2dnqA4 LYS 35 HB3 0.22 0.05 0.19 -0.04 1.79 2.21 2dnqA4 LYS 35 HG2 0.09 0.03 0.06 -0.04 1.46 1.60 2dnqA4 LYS 35 HG3 0.05 -0.05 0.07 -0.04 1.46 1.50 2dnqA4 LYS 35 HD2 0.30 -0.02 -0.07 -0.04 1.69 1.86 2dnqA4 LYS 35 HD3 0.18 0.03 -0.01 -0.04 1.68 1.84 2dnqA4 LYS 35 HE2 0.08 0.02 0.00 -0.04 2.99 3.05 2dnqA4 LYS 35 HE3 0.08 -0.01 0.01 -0.04 2.99 3.02 2dnqA4 ASN 36 H -0.08 0.04 -0.22 -0.55 8.53 7.72 2dnqA4 ASN 36 HA -0.04 0.05 0.24 -0.75 4.76 4.26 2dnqA4 ASN 36 HB2 0.06 0.09 0.18 -0.04 2.88 3.17 2dnqA4 ASN 36 HB3 0.02 0.02 0.19 -0.04 2.79 2.97 2dnqA4 ASN 36 HD21 0.05 0.05 -0.08 -0.04 7.03 7.00 2dnqA4 ASN 36 HD22 0.03 -0.01 -0.07 -0.04 7.74 7.64 2dnqA4 TYR 37 H -0.27 0.26 -0.32 -0.55 8.29 7.41 2dnqA4 TYR 37 HA -0.09 0.18 0.87 -0.75 4.56 4.77 2dnqA4 TYR 37 HB2 0.07 -0.00 0.17 -0.04 3.06 3.26 2dnqA4 TYR 37 HB3 0.05 0.12 -0.15 -0.04 2.98 2.96 2dnqA4 TYR 37 HD2 -0.42 0.09 -0.37 -0.04 7.15 6.41 2dnqA4 TYR 37 HE2 -0.41 -0.07 -0.19 -0.04 6.85 6.14 2dnqA4 GLY 38 H -0.01 0.75 0.42 -0.55 8.43 9.04 2dnqA4 GLY 38 HA2 -0.13 0.19 1.08 -0.51 4.01 4.64 2dnqA4 GLY 38 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.82 2dnqA4 PHE 39 H 0.10 0.39 0.31 -0.55 8.34 8.58 2dnqA4 PHE 39 HA 0.13 0.49 1.18 -0.75 4.62 5.68 2dnqA4 PHE 39 HB2 0.19 -0.10 0.09 -0.04 3.15 3.29 2dnqA4 PHE 39 HB3 0.24 -0.03 -0.03 -0.04 3.06 3.20 2dnqA4 PHE 39 HD2 0.24 0.10 -0.01 -0.04 7.28 7.57 2dnqA4 PHE 39 HE2 0.10 -0.01 -0.07 -0.04 7.38 7.36 2dnqA4 PHE 39 HZ -0.44 0.03 -0.09 -0.04 7.32 6.77 2dnqA4 VAL 40 H 0.15 0.50 0.34 -0.55 8.24 8.68 2dnqA4 VAL 40 HA -0.00 0.47 1.13 -0.75 4.13 4.97 2dnqA4 VAL 40 HB -0.83 -0.02 0.12 -0.04 2.12 1.35 2dnqA4 VAL 40 HG13 -0.68 0.00 -0.15 -0.04 0.97 0.10 2dnqA4 VAL 40 HG23 -0.15 0.04 -0.22 -0.04 0.95 0.58 2dnqA4 HIS 41 H 0.13 0.49 0.26 -0.55 8.41 8.75 2dnqA4 HIS 41 HA -0.07 0.31 0.79 -0.75 4.63 4.92 2dnqA4 HIS 41 HB2 -0.03 -0.26 0.31 -0.04 3.26 3.25 2dnqA4 HIS 41 HB3 -0.03 0.06 0.04 -0.04 3.20 3.22 2dnqA4 HIS 41 HD2 0.01 -0.12 -0.36 -0.04 6.97 6.44 2dnqA4 HIS 41 HE1 -0.06 0.04 -0.06 -0.04 7.75 7.63 2dnqA4 ILE 42 H -0.06 0.48 0.22 -0.55 8.25 8.34 2dnqA4 ILE 42 HA 0.01 0.13 0.40 -0.75 4.18 3.96 2dnqA4 ILE 42 HB -0.03 0.01 0.01 -0.04 1.89 1.84 2dnqA4 ILE 42 HG12 0.05 -0.13 -0.02 -0.04 1.49 1.35 2dnqA4 ILE 42 HG13 0.07 0.16 -0.14 -0.04 1.21 1.26 2dnqA4 ILE 42 HG23 0.00 0.03 -0.19 -0.04 0.93 0.74 2dnqA4 ILE 42 HD13 0.14 0.01 -0.30 -0.04 0.88 0.68 2dnqA4 GLU 43 H 0.04 0.29 0.11 -0.55 8.60 8.49 2dnqA4 GLU 43 HA 0.02 0.05 0.42 -0.75 4.29 4.03 2dnqA4 GLU 43 HB2 0.03 0.07 0.11 -0.04 2.09 2.26 2dnqA4 GLU 43 HB3 0.03 -0.10 0.23 -0.04 1.99 2.12 2dnqA4 GLU 43 HG2 0.02 -0.00 0.00 -0.04 2.34 2.32 2dnqA4 GLU 43 HG3 0.02 0.03 -0.31 -0.04 2.34 2.04 2dnqA4 ASP 44 H 0.03 0.10 0.09 -0.55 8.40 8.07 2dnqA4 ASP 44 HA 0.01 0.31 0.87 -0.75 4.63 5.07 2dnqA4 ASP 44 HB2 0.01 -0.06 0.05 -0.04 2.71 2.68 2dnqA4 ASP 44 HB3 0.01 0.09 0.02 -0.04 2.70 2.78 2dnqA4 LYS 45 H 0.00 0.26 0.13 -0.55 8.42 8.26 2dnqA4 LYS 45 HA -0.00 0.10 0.37 -0.75 4.32 4.04 2dnqA4 LYS 45 HB2 -0.01 0.13 0.11 -0.04 1.87 2.06 2dnqA4 LYS 45 HB3 -0.00 -0.05 0.17 -0.04 1.79 1.87 2dnqA4 LYS 45 HG2 -0.00 -0.01 -0.25 -0.04 1.46 1.15 2dnqA4 LYS 45 HG3 -0.01 -0.01 -0.00 -0.04 1.46 1.40 2dnqA4 LYS 45 HD2 -0.01 0.05 0.00 -0.04 1.69 1.69 2dnqA4 LYS 45 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 2dnqA4 LYS 45 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.89 2dnqA4 LYS 45 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2dnqA4 THR 46 H 0.01 0.15 -0.02 -0.55 8.28 7.87 2dnqA4 THR 46 HA 0.01 0.05 0.31 -0.75 4.39 4.00 2dnqA4 THR 46 HB 0.02 0.01 -0.02 -0.04 4.32 4.29 2dnqA4 THR 46 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 2dnqA4 ALA 47 H 0.03 0.04 -0.95 -0.55 8.40 6.98 2dnqA4 ALA 47 HA 0.07 0.12 0.51 -0.75 4.34 4.29 2dnqA4 ALA 47 HB3 0.07 0.09 0.16 -0.04 1.41 1.69 2dnqA4 ALA 48 H 0.04 0.44 0.06 -0.55 8.40 8.39 2dnqA4 ALA 48 HA 0.11 0.02 0.40 -0.75 4.34 4.11 2dnqA4 ALA 48 HB3 0.03 -0.01 0.09 -0.04 1.41 1.48 2dnqA4 GLU 49 H 0.01 0.33 -0.12 -0.55 8.60 8.28 2dnqA4 GLU 49 HA -0.01 -0.03 0.29 -0.75 4.29 3.78 2dnqA4 GLU 49 HB2 0.00 0.13 0.05 -0.04 2.09 2.23 2dnqA4 GLU 49 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.93 2dnqA4 GLU 49 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 2dnqA4 GLU 49 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.26 2dnqA4 ASP 50 H 0.01 0.29 -0.48 -0.55 8.40 7.67 2dnqA4 ASP 50 HA -0.03 -0.01 0.38 -0.75 4.63 4.22 2dnqA4 ASP 50 HB2 0.07 0.27 0.25 -0.04 2.71 3.26 2dnqA4 ASP 50 HB3 0.13 -0.03 0.04 -0.04 2.70 2.79 2dnqA4 ALA 51 H -0.09 0.43 -0.09 -0.55 8.40 8.10 2dnqA4 ALA 51 HA -1.37 0.05 0.55 -0.75 4.34 2.82 2dnqA4 ALA 51 HB3 -0.11 0.02 0.12 -0.04 1.41 1.40 2dnqA4 ILE 52 H -0.03 0.59 0.08 -0.55 8.25 8.34 2dnqA4 ILE 52 HA 0.01 -0.10 0.24 -0.75 4.18 3.57 2dnqA4 ILE 52 HB -0.03 0.04 0.01 -0.04 1.89 1.87 2dnqA4 ILE 52 HG12 0.08 -0.07 -0.16 -0.04 1.49 1.30 2dnqA4 ILE 52 HG13 0.08 0.11 -0.09 -0.04 1.21 1.27 2dnqA4 ILE 52 HG23 -0.08 -0.00 -0.18 -0.04 0.93 0.62 2dnqA4 ILE 52 HD13 0.01 -0.04 -0.19 -0.04 0.88 0.62 2dnqA4 ARG 53 H -0.07 0.43 -0.28 -0.55 8.46 7.99 2dnqA4 ARG 53 HA -0.01 -0.06 0.31 -0.75 4.34 3.83 2dnqA4 ARG 53 HB2 -0.04 0.05 0.11 -0.04 1.90 1.98 2dnqA4 ARG 53 HB3 -0.07 0.10 0.06 -0.04 1.80 1.85 2dnqA4 ARG 53 HG2 -0.01 0.03 -0.14 -0.04 1.67 1.51 2dnqA4 ARG 53 HG3 -0.01 -0.07 0.04 -0.04 1.67 1.59 2dnqA4 ARG 53 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 2dnqA4 ARG 53 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 2dnqA4 ASN 54 H -0.16 0.31 -0.23 -0.55 8.53 7.90 2dnqA4 ASN 54 HA 0.01 0.05 0.57 -0.75 4.76 4.64 2dnqA4 ASN 54 HB2 -0.28 -0.01 0.25 -0.04 2.88 2.81 2dnqA4 ASN 54 HB3 0.03 -0.07 0.02 -0.04 2.79 2.73 2dnqA4 ASN 54 HD21 -0.26 0.39 0.25 -0.04 7.03 7.36 2dnqA4 ASN 54 HD22 -0.00 -0.11 0.06 -0.04 7.74 7.65 2dnqA4 LEU 55 H -0.23 0.31 0.06 -0.55 8.37 7.97 2dnqA4 LEU 55 HA -0.12 -0.07 0.24 -0.75 4.35 3.65 2dnqA4 LEU 55 HB2 -0.15 -0.04 -0.17 -0.04 1.64 1.24 2dnqA4 LEU 55 HB3 -0.22 -0.10 -0.14 -0.04 1.64 1.13 2dnqA4 LEU 55 HG -0.45 0.04 -0.10 -0.04 1.64 1.09 2dnqA4 LEU 55 HD13 -1.13 -0.02 -0.22 -0.04 0.93 -0.47 2dnqA4 LEU 55 HD23 -0.35 0.02 -0.03 -0.04 0.89 0.48 2dnqA4 HIS 56 H 0.09 0.52 -0.26 -0.55 8.41 8.21 2dnqA4 HIS 56 HA 0.07 -0.38 0.37 -0.75 4.63 3.94 2dnqA4 HIS 56 HB2 0.02 -0.01 0.08 -0.04 3.26 3.30 2dnqA4 HIS 56 HB3 0.01 0.18 0.04 -0.04 3.20 3.39 2dnqA4 HIS 56 HD2 -0.10 0.02 -0.03 -0.04 6.97 6.81 2dnqA4 HIS 56 HE1 0.16 -0.08 -0.01 -0.04 7.75 7.78 2dnqA4 HIS 57 H -0.08 0.13 0.26 -0.55 8.41 8.17 2dnqA4 HIS 57 HA -0.16 0.10 0.34 -0.75 4.63 4.16 2dnqA4 HIS 57 HB2 -0.19 0.28 -0.15 -0.04 3.26 3.16 2dnqA4 HIS 57 HB3 -0.13 -0.10 0.27 -0.04 3.20 3.20 2dnqA4 HIS 57 HD2 -0.10 -0.04 0.04 -0.04 6.97 6.82 2dnqA4 HIS 57 HE1 -0.11 -0.06 -0.00 -0.04 7.75 7.53 2dnqA4 TYR 58 H 0.10 0.17 -0.00 -0.55 8.29 8.00 2dnqA4 TYR 58 HA -0.03 0.08 0.68 -0.75 4.56 4.53 2dnqA4 TYR 58 HB2 -0.05 0.15 -0.01 -0.04 3.06 3.12 2dnqA4 TYR 58 HB3 -0.07 -0.12 0.13 -0.04 2.98 2.87 2dnqA4 TYR 58 HD2 -0.07 -0.04 -0.32 -0.04 7.15 6.68 2dnqA4 TYR 58 HE2 -0.07 -0.10 -0.08 -0.04 6.85 6.56 2dnqA4 LYS 59 H -0.45 0.18 0.18 -0.55 8.42 7.78 2dnqA4 LYS 59 HA -0.17 0.37 0.53 -0.75 4.32 4.29 2dnqA4 LYS 59 HB2 -0.23 0.08 0.19 -0.04 1.87 1.87 2dnqA4 LYS 59 HB3 -0.35 -0.05 0.20 -0.04 1.79 1.54 2dnqA4 LYS 59 HG2 -0.13 -0.23 -0.05 -0.04 1.46 1.01 2dnqA4 LYS 59 HG3 -0.11 0.13 0.04 -0.04 1.46 1.48 2dnqA4 LYS 59 HD2 -0.10 0.07 0.04 -0.04 1.69 1.65 2dnqA4 LYS 59 HD3 -0.11 -0.03 0.03 -0.04 1.68 1.53 2dnqA4 LYS 59 HE2 -0.05 -0.09 0.01 -0.04 2.99 2.82 2dnqA4 LYS 59 HE3 -0.06 0.05 -0.03 -0.04 2.99 2.91 2dnqA4 LEU 60 H -0.10 0.34 0.16 -0.55 8.37 8.22 2dnqA4 LEU 60 HA -0.18 0.16 0.90 -0.75 4.35 4.47 2dnqA4 LEU 60 HB2 0.17 0.13 -0.16 -0.04 1.64 1.74 2dnqA4 LEU 60 HB3 -0.07 -0.01 0.14 -0.04 1.64 1.65 2dnqA4 LEU 60 HG -1.00 -0.06 -0.21 -0.04 1.64 0.33 2dnqA4 LEU 60 HD13 -0.20 0.02 -0.06 -0.04 0.93 0.65 2dnqA4 LEU 60 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 2dnqA4 HIS 61 H -0.08 0.22 0.02 -0.55 8.41 8.03 2dnqA4 HIS 61 HA -0.00 0.06 0.31 -0.75 4.63 4.24 2dnqA4 HIS 61 HB2 0.00 0.16 0.33 -0.04 3.26 3.71 2dnqA4 HIS 61 HB3 0.00 -0.01 0.15 -0.04 3.20 3.30 2dnqA4 HIS 61 HD2 0.02 0.04 -0.01 -0.04 6.97 6.98 2dnqA4 HIS 61 HE1 0.02 -0.02 -0.26 -0.04 7.75 7.45 2dnqA4 GLY 62 H -0.00 0.06 -0.05 -0.55 8.43 7.89 2dnqA4 GLY 62 HA2 -0.02 0.04 0.27 -0.51 4.01 3.78 2dnqA4 GLY 62 HA3 0.01 0.07 0.39 -0.51 4.01 3.97 2dnqA4 VAL 63 H -0.04 -0.08 -0.40 -0.55 8.24 7.16 2dnqA4 VAL 63 HA -0.03 0.21 0.76 -0.75 4.13 4.32 2dnqA4 VAL 63 HB 0.01 0.07 -0.23 -0.04 2.12 1.94 2dnqA4 VAL 63 HG13 -0.03 -0.10 -0.05 -0.04 0.97 0.75 2dnqA4 VAL 63 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.88 2dnqA4 ASN 64 H -0.07 0.20 0.00 -0.55 8.53 8.12 2dnqA4 ASN 64 HA -0.11 0.20 0.74 -0.75 4.76 4.83 2dnqA4 ASN 64 HB2 -0.15 -0.04 0.14 -0.04 2.88 2.78 2dnqA4 ASN 64 HB3 -0.29 0.07 0.07 -0.04 2.79 2.60 2dnqA4 ASN 64 HD21 -0.10 0.12 -0.06 -0.04 7.03 6.95 2dnqA4 ASN 64 HD22 -0.06 -0.05 -0.09 -0.04 7.74 7.50 2dnqA4 ILE 65 H -0.05 0.21 -0.02 -0.55 8.25 7.84 2dnqA4 ILE 65 HA -0.07 0.33 0.50 -0.75 4.18 4.19 2dnqA4 ILE 65 HB -0.03 -0.04 -0.00 -0.04 1.89 1.78 2dnqA4 ILE 65 HG12 0.06 0.24 0.11 -0.04 1.49 1.86 2dnqA4 ILE 65 HG13 0.01 -0.14 -0.31 -0.04 1.21 0.73 2dnqA4 ILE 65 HG23 -0.01 0.04 0.03 -0.04 0.93 0.95 2dnqA4 ILE 65 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.65 2dnqA4 ASN 66 H -0.07 0.54 0.28 -0.55 8.53 8.74 2dnqA4 ASN 66 HA 0.03 0.07 1.01 -0.75 4.76 5.11 2dnqA4 ASN 66 HB2 -0.05 -0.10 0.13 -0.04 2.88 2.83 2dnqA4 ASN 66 HB3 0.13 0.00 -0.01 -0.04 2.79 2.88 2dnqA4 ASN 66 HD21 -0.46 0.01 -0.05 -0.04 7.03 6.49 2dnqA4 ASN 66 HD22 -0.27 -0.03 0.06 -0.04 7.74 7.46 2dnqA4 VAL 67 H 0.61 0.17 0.15 -0.55 8.24 8.62 2dnqA4 VAL 67 HA 0.02 0.30 1.07 -0.75 4.13 4.76 2dnqA4 VAL 67 HB 0.13 0.03 0.07 -0.04 2.12 2.31 2dnqA4 VAL 67 HG13 0.20 -0.01 -0.14 -0.04 0.97 0.98 2dnqA4 VAL 67 HG23 0.07 0.02 -0.33 -0.04 0.95 0.67 2dnqA4 GLU 68 H 0.04 0.76 0.36 -0.55 8.60 9.21 2dnqA4 GLU 68 HA -0.02 0.13 0.75 -0.75 4.29 4.40 2dnqA4 GLU 68 HB2 0.10 0.08 -0.20 -0.04 2.09 2.03 2dnqA4 GLU 68 HB3 0.35 -0.01 -0.05 -0.04 1.99 2.24 2dnqA4 GLU 68 HG2 0.14 -0.00 -0.29 -0.04 2.34 2.15 2dnqA4 GLU 68 HG3 0.04 -0.08 0.06 -0.04 2.34 2.32 2dnqA4 ALA 69 H 0.02 0.18 0.10 -0.55 8.40 8.15 2dnqA4 ALA 69 HA 0.03 0.05 0.53 -0.75 4.34 4.21 2dnqA4 ALA 69 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 2dnqA4 SER 70 H 0.08 0.04 0.49 -0.55 8.46 8.53 2dnqA4 SER 70 HA 0.05 -0.01 0.35 -0.75 4.49 4.13 2dnqA4 SER 70 HB2 0.13 -0.11 -0.07 -0.04 3.95 3.86 2dnqA4 SER 70 HB3 -0.10 0.01 -0.06 -0.04 3.93 3.75 2dnqA4 LYS 71 H -0.04 0.19 0.28 -0.55 8.42 8.30 2dnqA4 LYS 71 HA -0.06 0.13 0.81 -0.75 4.32 4.45 2dnqA4 LYS 71 HB2 -0.04 -0.10 0.05 -0.04 1.87 1.74 2dnqA4 LYS 71 HB3 -0.03 0.12 -0.13 -0.04 1.79 1.71 2dnqA4 LYS 71 HG2 -0.01 0.14 0.12 -0.04 1.46 1.67 2dnqA4 LYS 71 HG3 -0.03 -0.12 -0.08 -0.04 1.46 1.19 2dnqA4 LYS 71 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 2dnqA4 LYS 71 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 2dnqA4 LYS 71 HE2 -0.01 0.09 0.00 -0.04 2.99 3.03 2dnqA4 LYS 71 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 2dnqA4 ASN 72 H -0.06 0.20 0.06 -0.55 8.53 8.19 2dnqA4 ASN 72 HA -0.06 0.21 0.95 -0.75 4.76 5.10 2dnqA4 ASN 72 HB2 -0.08 0.02 -0.10 -0.04 2.88 2.68 2dnqA4 ASN 72 HB3 -0.06 0.01 0.14 -0.04 2.79 2.83 2dnqA4 ASN 72 HD21 -0.05 0.01 -0.05 -0.04 7.03 6.90 2dnqA4 ASN 72 HD22 -0.06 0.03 0.02 -0.04 7.74 7.68 2dnqA4 LYS 73 H -0.04 0.23 -0.02 -0.55 8.42 8.03 2dnqA4 LYS 73 HA -0.02 0.05 0.24 -0.75 4.32 3.83 2dnqA4 LYS 73 HB2 -0.02 0.01 0.18 -0.04 1.87 2.00 2dnqA4 LYS 73 HB3 -0.03 -0.00 0.03 -0.04 1.79 1.76 2dnqA4 LYS 73 HG2 -0.03 -0.14 -0.61 -0.04 1.46 0.64 2dnqA4 LYS 73 HG3 -0.03 0.22 -0.17 -0.04 1.46 1.45 2dnqA4 LYS 73 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 2dnqA4 LYS 73 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 2dnqA4 LYS 73 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 2dnqA4 LYS 73 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 2dnqA4 SER 74 H -0.03 -0.11 -0.70 -0.55 8.46 7.07 2dnqA4 SER 74 HA -0.03 0.12 0.58 -0.75 4.49 4.41 2dnqA4 SER 74 HB2 -0.04 -0.07 0.04 -0.04 3.95 3.84 2dnqA4 SER 74 HB3 -0.03 -0.03 0.08 -0.04 3.93 3.91 2dnqA4 LYS 75 H -0.02 0.22 0.23 -0.55 8.42 8.30 2dnqA4 LYS 75 HA -0.02 0.15 0.85 -0.75 4.32 4.55 2dnqA4 LYS 75 HB2 -0.01 0.02 0.13 -0.04 1.87 1.96 2dnqA4 LYS 75 HB3 -0.01 -0.00 -0.09 -0.04 1.79 1.64 2dnqA4 LYS 75 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.37 2dnqA4 LYS 75 HG3 -0.01 0.01 -0.27 -0.04 1.46 1.14 2dnqA4 LYS 75 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2dnqA4 LYS 75 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 2dnqA4 LYS 75 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2dnqA4 LYS 75 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2dnqA4 ALA 76 H -0.01 0.22 0.10 -0.55 8.40 8.16 2dnqA4 ALA 76 HA -0.01 0.15 0.95 -0.75 4.34 4.67 2dnqA4 ALA 76 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 2dnqA4 SER 77 H -0.01 0.15 0.13 -0.55 8.46 8.18 2dnqA4 SER 77 HA -0.01 0.19 0.80 -0.75 4.49 4.72 2dnqA4 SER 77 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 2dnqA4 SER 77 HB3 -0.01 0.01 0.01 -0.04 3.93 3.89 2dnqA4 SER 78 H -0.01 0.09 0.15 -0.55 8.46 8.15 2dnqA4 SER 78 HA -0.01 0.20 0.85 -0.75 4.49 4.78 2dnqA4 SER 78 HB2 -0.01 -0.01 -0.14 -0.04 3.95 3.76 2dnqA4 SER 78 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 2dnqA4 GLY 79 H -0.01 0.26 0.12 -0.55 8.43 8.26 2dnqA4 GLY 79 HA2 -0.01 0.14 0.62 -0.51 4.01 4.26 2dnqA4 GLY 79 HA3 -0.01 0.03 0.24 -0.51 4.01 3.76 2dnqA4 PRO 80 HA -0.00 0.07 0.53 -0.51 4.44 4.53 2dnqA4 PRO 80 HB2 -0.00 0.03 -0.06 -0.04 2.28 2.20 2dnqA4 PRO 80 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2dnqA4 PRO 80 HG2 -0.00 0.01 0.13 -0.04 2.03 2.12 2dnqA4 PRO 80 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 2dnqA4 PRO 80 HD2 -0.01 0.11 0.24 -0.04 3.68 3.98 2dnqA4 PRO 80 HD3 -0.01 0.14 0.17 -0.04 3.65 3.92 2dnqA4 SER 81 H -0.00 0.19 0.16 -0.55 8.46 8.27 2dnqA4 SER 81 HA -0.00 0.09 0.87 -0.75 4.49 4.70 2dnqA4 SER 81 HB2 -0.00 0.05 0.01 -0.04 3.95 3.97 2dnqA4 SER 81 HB3 -0.00 0.01 0.19 -0.04 3.93 4.09 2dnqA4 SER 82 H 0.00 0.07 0.09 -0.55 8.46 8.08 2dnqA4 SER 82 HA 0.00 0.26 0.92 -0.75 4.49 4.91 2dnqA4 SER 82 HB2 0.00 0.01 -0.17 -0.04 3.95 3.76 2dnqA4 SER 82 HB3 0.00 -0.08 0.07 -0.04 3.93 3.89 2dnqA4 GLY 83 H 0.00 0.09 0.09 -0.55 8.43 8.07 2dnqA4 GLY 83 HA2 0.01 0.27 0.61 -0.51 4.01 4.39 2dnqA4 GLY 83 HA3 0.00 0.04 0.20 -0.51 4.01 3.75