============================================================================= 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 -2.620 4.696 9.698 -99.200 -91.000 PHE 29 1.000 -3.226 7.120 -1.779 -99.200 -91.000 TYR 32 0.840 -8.718 7.399 -7.147 -99.200 -91.000 TYR 44 0.840 4.246 3.683 9.206 -99.200 -91.000 PHE 46 1.000 2.890 7.671 8.107 -99.200 -91.000 HIS 48 0.900 2.609 13.505 3.839 -99.200 -91.000 HIS 63 0.900 -11.575 2.506 4.690 -99.200 -91.000 HIS 64 0.900 -12.593 -1.904 4.734 -99.200 -91.000 TYR 65 0.840 -7.296 -1.672 -4.910 -99.200 -91.000 HIS 68 0.900 0.091 -7.551 -5.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnqA15 GLY -6 HA2 -0.00 -0.04 0.20 -0.51 4.01 3.66 2dnqA15 GLY -6 HA3 -0.00 -0.05 0.19 -0.51 4.01 3.64 2dnqA15 SER -5 H -0.00 0.26 0.15 -0.55 8.46 8.33 2dnqA15 SER -5 HA -0.00 0.11 0.64 -0.75 4.49 4.49 2dnqA15 SER -5 HB2 0.00 0.08 -0.24 -0.04 3.95 3.75 2dnqA15 SER -5 HB3 -0.00 0.02 -0.10 -0.04 3.93 3.81 2dnqA15 SER -4 H -0.00 0.10 0.14 -0.55 8.46 8.15 2dnqA15 SER -4 HA -0.00 0.24 0.83 -0.75 4.49 4.81 2dnqA15 SER -4 HB2 -0.00 -0.07 0.24 -0.04 3.95 4.07 2dnqA15 SER -4 HB3 -0.00 -0.05 0.08 -0.04 3.93 3.91 2dnqA15 GLY -3 H -0.00 0.09 0.13 -0.55 8.43 8.10 2dnqA15 GLY -3 HA2 -0.00 0.09 0.36 -0.51 4.01 3.95 2dnqA15 GLY -3 HA3 -0.00 0.27 0.89 -0.51 4.01 4.65 2dnqA15 SER -2 H -0.00 0.19 -0.09 -0.55 8.46 8.01 2dnqA15 SER -2 HA -0.00 0.10 0.35 -0.75 4.49 4.18 2dnqA15 SER -2 HB2 -0.01 0.04 0.06 -0.04 3.95 4.01 2dnqA15 SER -2 HB3 -0.01 0.04 0.09 -0.04 3.93 4.02 2dnqA15 SER -1 H -0.00 -0.16 -0.55 -0.55 8.46 7.20 2dnqA15 SER -1 HA -0.01 0.18 0.82 -0.75 4.49 4.72 2dnqA15 SER -1 HB2 -0.00 -0.09 0.07 -0.04 3.95 3.89 2dnqA15 SER -1 HB3 -0.00 -0.04 0.11 -0.04 3.93 3.96 2dnqA15 GLY 0 H -0.00 0.22 0.07 -0.55 8.43 8.17 2dnqA15 GLY 0 HA2 0.00 -0.04 0.40 -0.51 4.01 3.86 2dnqA15 GLY 0 HA3 0.00 0.13 0.65 -0.51 4.01 4.28 2dnqA15 MET 1 H 0.01 0.10 0.05 -0.55 8.47 8.08 2dnqA15 MET 1 HA 0.01 0.33 0.58 -0.75 4.52 4.68 2dnqA15 MET 1 HB2 0.03 0.24 0.15 -0.04 2.15 2.53 2dnqA15 MET 1 HB3 0.02 -0.05 0.11 -0.04 2.03 2.07 2dnqA15 MET 1 HG2 0.02 -0.02 -0.30 -0.04 2.63 2.28 2dnqA15 MET 1 HG3 0.06 -0.04 -0.09 -0.04 2.56 2.45 2dnqA15 MET 1 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 2dnqA15 VAL 2 H -0.01 0.64 0.11 -0.55 8.24 8.42 2dnqA15 VAL 2 HA -0.06 0.13 0.80 -0.75 4.13 4.25 2dnqA15 VAL 2 HB -0.04 -0.03 -0.04 -0.04 2.12 1.97 2dnqA15 VAL 2 HG13 -0.05 0.05 0.05 -0.04 0.97 0.98 2dnqA15 VAL 2 HG23 -0.02 0.06 -0.35 -0.04 0.95 0.60 2dnqA15 LYS 3 H -0.15 0.15 0.21 -0.55 8.42 8.07 2dnqA15 LYS 3 HA -0.55 0.17 0.92 -0.75 4.32 4.10 2dnqA15 LYS 3 HB2 -0.67 0.03 0.04 -0.04 1.87 1.22 2dnqA15 LYS 3 HB3 -0.27 -0.05 0.13 -0.04 1.79 1.56 2dnqA15 LYS 3 HG2 -0.22 0.02 -0.18 -0.04 1.46 1.04 2dnqA15 LYS 3 HG3 -0.81 -0.01 -0.01 -0.04 1.46 0.59 2dnqA15 LYS 3 HD2 -0.28 0.02 -0.04 -0.04 1.69 1.35 2dnqA15 LYS 3 HD3 -0.24 -0.05 -0.04 -0.04 1.68 1.32 2dnqA15 LYS 3 HE2 -0.53 0.01 -0.06 -0.04 2.99 2.37 2dnqA15 LYS 3 HE3 -0.24 0.02 -0.13 -0.04 2.99 2.60 2dnqA15 LEU 4 H -0.19 0.24 0.27 -0.55 8.37 8.15 2dnqA15 LEU 4 HA 0.01 0.05 0.95 -0.75 4.35 4.61 2dnqA15 LEU 4 HB2 -0.18 -0.09 0.15 -0.04 1.64 1.47 2dnqA15 LEU 4 HB3 0.01 0.03 0.02 -0.04 1.64 1.66 2dnqA15 LEU 4 HG -0.19 0.12 -0.21 -0.04 1.64 1.32 2dnqA15 LEU 4 HD13 -0.28 -0.03 -0.09 -0.04 0.93 0.50 2dnqA15 LEU 4 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.70 2dnqA15 PHE 5 H 0.20 0.52 0.35 -0.55 8.34 8.86 2dnqA15 PHE 5 HA 0.27 0.17 1.11 -0.75 4.62 5.41 2dnqA15 PHE 5 HB2 0.18 -0.08 -0.02 -0.04 3.15 3.19 2dnqA15 PHE 5 HB3 0.07 0.17 0.04 -0.04 3.06 3.30 2dnqA15 PHE 5 HD2 0.08 -0.02 -0.06 -0.04 7.28 7.24 2dnqA15 PHE 5 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.22 2dnqA15 PHE 5 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.20 2dnqA15 ILE 6 H -0.26 0.45 0.40 -0.55 8.25 8.29 2dnqA15 ILE 6 HA -0.35 0.30 1.14 -0.75 4.18 4.51 2dnqA15 ILE 6 HB -0.05 -0.10 0.11 -0.04 1.89 1.81 2dnqA15 ILE 6 HG12 0.12 0.04 -0.16 -0.04 1.49 1.44 2dnqA15 ILE 6 HG13 0.07 -0.06 -0.45 -0.04 1.21 0.73 2dnqA15 ILE 6 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.81 2dnqA15 ILE 6 HD13 0.32 -0.02 -0.17 -0.04 0.88 0.97 2dnqA15 GLY 7 H -0.22 0.49 0.32 -0.55 8.43 8.47 2dnqA15 GLY 7 HA2 -0.10 0.29 1.04 -0.51 4.01 4.73 2dnqA15 GLY 7 HA3 -0.13 0.02 0.42 -0.51 4.01 3.81 2dnqA15 ASN 8 H 0.01 0.22 0.25 -0.55 8.53 8.47 2dnqA15 ASN 8 HA -0.00 0.04 0.38 -0.75 4.76 4.42 2dnqA15 ASN 8 HB2 -0.01 -0.06 -0.01 -0.04 2.88 2.76 2dnqA15 ASN 8 HB3 -0.02 0.05 0.24 -0.04 2.79 3.02 2dnqA15 ASN 8 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.98 2dnqA15 ASN 8 HD22 -0.03 -0.05 -0.00 -0.04 7.74 7.62 2dnqA15 LEU 9 H -0.01 0.18 -0.21 -0.55 8.37 7.77 2dnqA15 LEU 9 HA 0.00 0.16 0.59 -0.75 4.35 4.35 2dnqA15 LEU 9 HB2 -0.03 -0.09 -0.22 -0.04 1.64 1.26 2dnqA15 LEU 9 HB3 -0.01 0.05 -0.16 -0.04 1.64 1.48 2dnqA15 LEU 9 HG -0.03 0.01 -0.45 -0.04 1.64 1.13 2dnqA15 LEU 9 HD13 -0.03 -0.03 -0.38 -0.04 0.93 0.44 2dnqA15 LEU 9 HD23 0.02 0.02 -0.17 -0.04 0.89 0.72 2dnqA15 PRO 10 HA -0.02 0.15 0.43 -0.51 4.44 4.49 2dnqA15 PRO 10 HB2 -0.05 -0.21 0.07 -0.04 2.28 2.05 2dnqA15 PRO 10 HB3 -0.01 0.17 0.05 -0.04 2.02 2.19 2dnqA15 PRO 10 HG2 0.04 -0.22 -0.02 -0.04 2.03 1.79 2dnqA15 PRO 10 HG3 0.06 0.17 -0.04 -0.04 2.03 2.18 2dnqA15 PRO 10 HD2 0.03 0.03 0.12 -0.04 3.68 3.81 2dnqA15 PRO 10 HD3 0.02 0.31 0.18 -0.04 3.65 4.11 2dnqA15 ARG 11 H -0.05 0.16 0.14 -0.55 8.46 8.16 2dnqA15 ARG 11 HA -0.04 0.17 0.49 -0.75 4.34 4.20 2dnqA15 ARG 11 HB2 -0.05 0.04 0.06 -0.04 1.90 1.91 2dnqA15 ARG 11 HB3 -0.04 0.02 0.09 -0.04 1.80 1.83 2dnqA15 ARG 11 HG2 -0.06 -0.03 0.11 -0.04 1.67 1.65 2dnqA15 ARG 11 HG3 -0.08 0.03 -0.11 -0.04 1.67 1.46 2dnqA15 ARG 11 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 2dnqA15 ARG 11 HD3 -0.04 0.01 0.01 -0.04 3.22 3.17 2dnqA15 GLU 12 H -0.13 -0.01 -0.13 -0.55 8.60 7.78 2dnqA15 GLU 12 HA -0.13 0.13 0.46 -0.75 4.29 3.99 2dnqA15 GLU 12 HB2 -0.68 -0.03 -0.00 -0.04 2.09 1.34 2dnqA15 GLU 12 HB3 -0.62 0.01 -0.00 -0.04 1.99 1.34 2dnqA15 GLU 12 HG2 -0.21 -0.09 0.03 -0.04 2.34 2.03 2dnqA15 GLU 12 HG3 -0.43 0.05 0.02 -0.04 2.34 1.94 2dnqA15 ALA 13 H -0.04 -0.03 -0.41 -0.55 8.40 7.37 2dnqA15 ALA 13 HA 0.11 -0.07 0.27 -0.75 4.34 3.89 2dnqA15 ALA 13 HB3 0.04 0.03 -0.08 -0.04 1.41 1.35 2dnqA15 THR 14 H 0.07 0.06 0.18 -0.55 8.28 8.04 2dnqA15 THR 14 HA 0.02 0.29 0.88 -0.75 4.39 4.82 2dnqA15 THR 14 HB 0.03 -0.12 0.06 -0.04 4.32 4.24 2dnqA15 THR 14 HG23 0.01 0.12 -0.05 -0.04 1.22 1.26 2dnqA15 GLU 15 H 0.02 0.28 0.10 -0.55 8.60 8.45 2dnqA15 GLU 15 HA 0.05 0.08 0.23 -0.75 4.29 3.89 2dnqA15 GLU 15 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 2dnqA15 GLU 15 HB3 0.03 0.08 -0.03 -0.04 1.99 2.03 2dnqA15 GLU 15 HG2 0.02 -0.02 -0.13 -0.04 2.34 2.17 2dnqA15 GLU 15 HG3 0.01 0.01 0.06 -0.04 2.34 2.37 2dnqA15 GLN 16 H 0.03 0.09 -0.27 -0.55 8.47 7.78 2dnqA15 GLN 16 HA 0.04 0.09 0.36 -0.75 4.36 4.10 2dnqA15 GLN 16 HB2 0.03 -0.04 0.03 -0.04 2.15 2.14 2dnqA15 GLN 16 HB3 0.03 0.06 -0.05 -0.04 2.02 2.02 2dnqA15 GLN 16 HG2 0.02 0.05 0.02 -0.04 2.40 2.45 2dnqA15 GLN 16 HG3 0.02 -0.04 0.01 -0.04 2.39 2.34 2dnqA15 GLN 16 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 2dnqA15 GLN 16 HE22 0.01 0.04 0.01 -0.04 7.69 7.70 2dnqA15 GLU 17 H 0.05 0.10 -0.31 -0.55 8.60 7.89 2dnqA15 GLU 17 HA 0.05 0.08 0.40 -0.75 4.29 4.06 2dnqA15 GLU 17 HB2 0.07 -0.07 0.27 -0.04 2.09 2.32 2dnqA15 GLU 17 HB3 0.08 0.04 -0.02 -0.04 1.99 2.06 2dnqA15 GLU 17 HG2 0.05 0.04 0.01 -0.04 2.34 2.40 2dnqA15 GLU 17 HG3 0.07 -0.01 0.03 -0.04 2.34 2.39 2dnqA15 ILE 18 H 0.08 0.42 -0.02 -0.55 8.25 8.19 2dnqA15 ILE 18 HA 0.10 0.04 0.26 -0.75 4.18 3.83 2dnqA15 ILE 18 HB 0.13 0.02 -0.04 -0.04 1.89 1.96 2dnqA15 ILE 18 HG12 0.08 -0.03 -0.11 -0.04 1.49 1.39 2dnqA15 ILE 18 HG13 0.08 0.03 -0.17 -0.04 1.21 1.11 2dnqA15 ILE 18 HG23 0.31 0.01 -0.25 -0.04 0.93 0.96 2dnqA15 ILE 18 HD13 0.10 0.00 -0.09 -0.04 0.88 0.86 2dnqA15 ARG 19 H 0.12 0.53 -0.29 -0.55 8.46 8.27 2dnqA15 ARG 19 HA 0.25 -0.01 0.29 -0.75 4.34 4.11 2dnqA15 ARG 19 HB2 0.09 0.03 0.05 -0.04 1.90 2.02 2dnqA15 ARG 19 HB3 0.08 0.04 0.13 -0.04 1.80 2.01 2dnqA15 ARG 19 HG2 0.09 -0.02 -0.28 -0.04 1.67 1.42 2dnqA15 ARG 19 HG3 0.08 -0.05 -0.10 -0.04 1.67 1.56 2dnqA15 ARG 19 HD2 0.05 -0.01 -0.08 -0.04 3.22 3.13 2dnqA15 ARG 19 HD3 0.05 0.01 -0.05 -0.04 3.22 3.18 2dnqA15 SER 20 H 0.07 0.56 -0.07 -0.55 8.46 8.48 2dnqA15 SER 20 HA 0.04 -0.03 0.35 -0.75 4.49 4.09 2dnqA15 SER 20 HB2 0.02 0.05 0.17 -0.04 3.95 4.16 2dnqA15 SER 20 HB3 0.02 0.10 0.18 -0.04 3.93 4.18 2dnqA15 LEU 21 H 0.01 0.56 -0.23 -0.55 8.37 8.17 2dnqA15 LEU 21 HA -0.13 -0.02 0.31 -0.75 4.35 3.76 2dnqA15 LEU 21 HB2 -0.15 0.30 0.11 -0.04 1.64 1.86 2dnqA15 LEU 21 HB3 -0.34 -0.04 -0.03 -0.04 1.64 1.20 2dnqA15 LEU 21 HG -0.03 0.04 -0.01 -0.04 1.64 1.59 2dnqA15 LEU 21 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 2dnqA15 LEU 21 HD23 -0.24 -0.01 -0.01 -0.04 0.89 0.59 2dnqA15 PHE 22 H 0.15 0.56 -0.38 -0.55 8.34 8.12 2dnqA15 PHE 22 HA 0.20 0.01 0.63 -0.75 4.62 4.70 2dnqA15 PHE 22 HB2 0.06 0.16 0.11 -0.04 3.15 3.45 2dnqA15 PHE 22 HB3 0.08 -0.06 -0.06 -0.04 3.06 2.97 2dnqA15 PHE 22 HD2 0.07 0.08 -0.08 -0.04 7.28 7.30 2dnqA15 PHE 22 HE2 0.03 -0.04 -0.17 -0.04 7.38 7.16 2dnqA15 PHE 22 HZ 0.03 -0.01 -0.16 -0.04 7.32 7.14 2dnqA15 GLU 23 H 0.12 0.48 0.04 -0.55 8.60 8.70 2dnqA15 GLU 23 HA 0.07 0.17 0.32 -0.75 4.29 4.09 2dnqA15 GLU 23 HB2 0.02 0.12 0.16 -0.04 2.09 2.35 2dnqA15 GLU 23 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 2dnqA15 GLU 23 HG2 0.06 -0.14 0.04 -0.04 2.34 2.26 2dnqA15 GLU 23 HG3 0.09 0.09 -0.21 -0.04 2.34 2.27 2dnqA15 GLN 24 H -0.09 0.24 -0.90 -0.55 8.47 7.18 2dnqA15 GLN 24 HA -0.18 0.08 0.57 -0.75 4.36 4.08 2dnqA15 GLN 24 HB2 -0.75 0.18 0.05 -0.04 2.15 1.59 2dnqA15 GLN 24 HB3 -0.55 -0.06 0.01 -0.04 2.02 1.38 2dnqA15 GLN 24 HG2 -0.17 -0.05 -0.08 -0.04 2.40 2.06 2dnqA15 GLN 24 HG3 -0.17 0.18 -0.12 -0.04 2.39 2.25 2dnqA15 GLN 24 HE21 -0.24 0.24 0.09 -0.04 6.97 7.02 2dnqA15 GLN 24 HE22 -0.18 -0.06 -0.01 -0.04 7.69 7.40 2dnqA15 TYR 25 H -0.04 0.34 -0.06 -0.55 8.29 7.99 2dnqA15 TYR 25 HA 0.01 0.17 0.82 -0.75 4.56 4.81 2dnqA15 TYR 25 HB2 0.05 0.01 0.06 -0.04 3.06 3.14 2dnqA15 TYR 25 HB3 0.02 -0.08 0.13 -0.04 2.98 3.01 2dnqA15 TYR 25 HD2 -0.05 0.02 0.04 -0.04 7.15 7.11 2dnqA15 TYR 25 HE2 -0.15 0.02 0.00 -0.04 6.85 6.69 2dnqA15 GLY 26 H 0.09 0.32 -0.19 -0.55 8.43 8.10 2dnqA15 GLY 26 HA2 0.06 -0.03 0.31 -0.51 4.01 3.85 2dnqA15 GLY 26 HA3 0.10 -0.03 0.47 -0.51 4.01 4.05 2dnqA15 LYS 27 H 0.05 0.06 0.14 -0.55 8.42 8.11 2dnqA15 LYS 27 HA 0.05 0.10 0.45 -0.75 4.32 4.16 2dnqA15 LYS 27 HB2 0.03 0.01 0.14 -0.04 1.87 2.00 2dnqA15 LYS 27 HB3 0.03 -0.05 0.01 -0.04 1.79 1.74 2dnqA15 LYS 27 HG2 0.03 0.14 -0.03 -0.04 1.46 1.56 2dnqA15 LYS 27 HG3 0.03 0.01 0.09 -0.04 1.46 1.54 2dnqA15 LYS 27 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 2dnqA15 LYS 27 HD3 0.02 -0.02 0.02 -0.04 1.68 1.65 2dnqA15 LYS 27 HE2 0.02 -0.06 -0.07 -0.04 2.99 2.84 2dnqA15 LYS 27 HE3 0.02 0.06 -0.05 -0.04 2.99 2.98 2dnqA15 VAL 28 H 0.05 0.15 0.15 -0.55 8.24 8.04 2dnqA15 VAL 28 HA 0.03 0.17 0.82 -0.75 4.13 4.40 2dnqA15 VAL 28 HB 0.06 -0.02 -0.01 -0.04 2.12 2.10 2dnqA15 VAL 28 HG13 0.02 -0.04 -0.25 -0.04 0.97 0.67 2dnqA15 VAL 28 HG23 0.12 0.04 -0.21 -0.04 0.95 0.86 2dnqA15 LEU 29 H 0.04 0.70 0.29 -0.55 8.37 8.85 2dnqA15 LEU 29 HA 0.01 0.15 0.82 -0.75 4.35 4.58 2dnqA15 LEU 29 HB2 0.04 -0.03 0.13 -0.04 1.64 1.74 2dnqA15 LEU 29 HB3 0.00 -0.04 0.03 -0.04 1.64 1.60 2dnqA15 LEU 29 HG 0.04 0.11 -0.19 -0.04 1.64 1.56 2dnqA15 LEU 29 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 2dnqA15 LEU 29 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 2dnqA15 GLU 30 H 0.03 0.13 0.27 -0.55 8.60 8.49 2dnqA15 GLU 30 HA -0.03 0.21 0.86 -0.75 4.29 4.57 2dnqA15 GLU 30 HB2 -0.20 0.08 -0.09 -0.04 2.09 1.85 2dnqA15 GLU 30 HB3 -0.45 -0.06 0.06 -0.04 1.99 1.50 2dnqA15 GLU 30 HG2 -0.26 -0.01 -0.08 -0.04 2.34 1.95 2dnqA15 GLU 30 HG3 -0.03 0.03 -0.29 -0.04 2.34 2.00 2dnqA15 CYS 31 H 0.02 0.21 0.07 -0.55 8.50 8.25 2dnqA15 CYS 31 HA 0.09 0.42 0.97 -0.75 4.58 5.30 2dnqA15 CYS 31 HB2 0.07 0.00 0.00 -0.04 2.97 3.01 2dnqA15 CYS 31 HB3 0.06 0.02 -0.15 -0.04 2.97 2.86 2dnqA15 ASP 32 H 0.14 0.46 0.29 -0.55 8.40 8.75 2dnqA15 ASP 32 HA 0.04 0.21 0.98 -0.75 4.63 5.11 2dnqA15 ASP 32 HB2 0.15 0.00 -0.04 -0.04 2.71 2.78 2dnqA15 ASP 32 HB3 0.22 -0.03 0.02 -0.04 2.70 2.87 2dnqA15 ILE 33 H -0.05 0.19 0.10 -0.55 8.25 7.95 2dnqA15 ILE 33 HA -0.21 0.36 0.95 -0.75 4.18 4.53 2dnqA15 ILE 33 HB -0.06 -0.05 0.08 -0.04 1.89 1.82 2dnqA15 ILE 33 HG12 -0.02 0.10 -0.14 -0.04 1.49 1.38 2dnqA15 ILE 33 HG13 -0.00 -0.13 -0.78 -0.04 1.21 0.25 2dnqA15 ILE 33 HG23 -0.10 0.02 -0.24 -0.04 0.93 0.57 2dnqA15 ILE 33 HD13 0.01 -0.01 -0.35 -0.04 0.88 0.49 2dnqA15 ILE 34 H -0.87 0.82 0.31 -0.55 8.25 7.96 2dnqA15 ILE 34 HA -0.27 0.13 0.77 -0.75 4.18 4.05 2dnqA15 ILE 34 HB -0.54 0.03 -0.06 -0.04 1.89 1.29 2dnqA15 ILE 34 HG12 -0.11 0.13 -0.09 -0.04 1.49 1.38 2dnqA15 ILE 34 HG13 -0.20 -0.26 -0.72 -0.04 1.21 -0.01 2dnqA15 ILE 34 HG23 -0.09 0.01 0.09 -0.04 0.93 0.91 2dnqA15 ILE 34 HD13 0.04 0.01 -0.06 -0.04 0.88 0.83 2dnqA15 LYS 35 H -0.16 0.17 0.16 -0.55 8.42 8.04 2dnqA15 LYS 35 HA -0.01 0.05 0.35 -0.75 4.32 3.94 2dnqA15 LYS 35 HB2 0.26 0.03 -0.30 -0.04 1.87 1.83 2dnqA15 LYS 35 HB3 0.24 0.05 0.22 -0.04 1.79 2.26 2dnqA15 LYS 35 HG2 0.07 0.02 0.07 -0.04 1.46 1.58 2dnqA15 LYS 35 HG3 0.08 -0.04 0.02 -0.04 1.46 1.48 2dnqA15 LYS 35 HD2 0.27 0.01 -0.03 -0.04 1.69 1.89 2dnqA15 LYS 35 HD3 0.13 0.02 0.02 -0.04 1.68 1.81 2dnqA15 LYS 35 HE2 0.09 -0.02 -0.00 -0.04 2.99 3.02 2dnqA15 LYS 35 HE3 0.11 0.01 -0.01 -0.04 2.99 3.05 2dnqA15 ASN 36 H -0.11 0.03 -0.30 -0.55 8.53 7.60 2dnqA15 ASN 36 HA -0.06 0.05 0.19 -0.75 4.76 4.19 2dnqA15 ASN 36 HB2 0.04 0.11 0.19 -0.04 2.88 3.18 2dnqA15 ASN 36 HB3 0.00 0.01 0.16 -0.04 2.79 2.92 2dnqA15 ASN 36 HD21 0.05 0.21 -0.31 -0.04 7.03 6.94 2dnqA15 ASN 36 HD22 0.02 -0.01 -0.14 -0.04 7.74 7.57 2dnqA15 TYR 37 H -0.32 0.32 -0.36 -0.55 8.29 7.38 2dnqA15 TYR 37 HA -0.14 0.18 0.86 -0.75 4.56 4.70 2dnqA15 TYR 37 HB2 -0.05 0.08 0.19 -0.04 3.06 3.24 2dnqA15 TYR 37 HB3 0.02 0.07 -0.13 -0.04 2.98 2.90 2dnqA15 TYR 37 HD2 -0.41 0.05 -0.40 -0.04 7.15 6.35 2dnqA15 TYR 37 HE2 -0.43 -0.07 -0.18 -0.04 6.85 6.13 2dnqA15 GLY 38 H -0.06 0.55 0.28 -0.55 8.43 8.65 2dnqA15 GLY 38 HA2 -0.10 0.21 1.05 -0.51 4.01 4.67 2dnqA15 GLY 38 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 2dnqA15 PHE 39 H 0.13 0.32 0.22 -0.55 8.34 8.45 2dnqA15 PHE 39 HA 0.14 0.40 1.15 -0.75 4.62 5.56 2dnqA15 PHE 39 HB2 0.20 -0.11 0.14 -0.04 3.15 3.34 2dnqA15 PHE 39 HB3 0.28 0.00 -0.01 -0.04 3.06 3.29 2dnqA15 PHE 39 HD2 0.24 0.09 0.02 -0.04 7.28 7.58 2dnqA15 PHE 39 HE2 0.10 0.00 -0.07 -0.04 7.38 7.38 2dnqA15 PHE 39 HZ -0.43 0.02 -0.07 -0.04 7.32 6.80 2dnqA15 VAL 40 H 0.13 0.60 0.29 -0.55 8.24 8.71 2dnqA15 VAL 40 HA 0.03 0.37 1.14 -0.75 4.13 4.92 2dnqA15 VAL 40 HB -0.67 -0.03 0.08 -0.04 2.12 1.46 2dnqA15 VAL 40 HG13 -0.88 -0.00 -0.18 -0.04 0.97 -0.13 2dnqA15 VAL 40 HG23 -0.03 0.03 -0.27 -0.04 0.95 0.64 2dnqA15 HIS 41 H 0.15 0.53 0.29 -0.55 8.41 8.84 2dnqA15 HIS 41 HA -0.07 0.31 1.19 -0.75 4.63 5.31 2dnqA15 HIS 41 HB2 -0.02 -0.23 0.30 -0.04 3.26 3.27 2dnqA15 HIS 41 HB3 -0.03 0.10 0.04 -0.04 3.20 3.27 2dnqA15 HIS 41 HD2 0.03 -0.02 -0.46 -0.04 6.97 6.47 2dnqA15 HIS 41 HE1 -0.09 0.03 -0.06 -0.04 7.75 7.58 2dnqA15 ILE 42 H -0.08 0.35 0.20 -0.55 8.25 8.17 2dnqA15 ILE 42 HA 0.01 0.21 0.56 -0.75 4.18 4.20 2dnqA15 ILE 42 HB -0.04 -0.01 0.03 -0.04 1.89 1.84 2dnqA15 ILE 42 HG12 0.05 -0.32 0.13 -0.04 1.49 1.31 2dnqA15 ILE 42 HG13 0.07 0.26 -0.09 -0.04 1.21 1.41 2dnqA15 ILE 42 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.73 2dnqA15 ILE 42 HD13 0.14 0.01 -0.16 -0.04 0.88 0.83 2dnqA15 GLU 43 H 0.03 0.34 0.21 -0.55 8.60 8.64 2dnqA15 GLU 43 HA 0.02 0.11 0.65 -0.75 4.29 4.31 2dnqA15 GLU 43 HB2 0.02 0.01 0.03 -0.04 2.09 2.11 2dnqA15 GLU 43 HB3 0.03 0.08 0.05 -0.04 1.99 2.10 2dnqA15 GLU 43 HG2 0.03 -0.14 0.16 -0.04 2.34 2.35 2dnqA15 GLU 43 HG3 0.02 0.05 -0.33 -0.04 2.34 2.04 2dnqA15 ASP 44 H 0.03 0.04 0.13 -0.55 8.40 8.05 2dnqA15 ASP 44 HA 0.02 0.32 0.90 -0.75 4.63 5.11 2dnqA15 ASP 44 HB2 0.04 0.02 0.16 -0.04 2.71 2.88 2dnqA15 ASP 44 HB3 0.02 -0.13 0.01 -0.04 2.70 2.56 2dnqA15 LYS 45 H 0.01 0.24 0.18 -0.55 8.42 8.29 2dnqA15 LYS 45 HA -0.00 0.13 0.46 -0.75 4.32 4.15 2dnqA15 LYS 45 HB2 -0.00 0.15 0.04 -0.04 1.87 2.01 2dnqA15 LYS 45 HB3 0.00 -0.07 0.18 -0.04 1.79 1.86 2dnqA15 LYS 45 HG2 -0.00 -0.01 -0.27 -0.04 1.46 1.14 2dnqA15 LYS 45 HG3 -0.01 -0.00 -0.06 -0.04 1.46 1.35 2dnqA15 LYS 45 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 2dnqA15 LYS 45 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.57 2dnqA15 LYS 45 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 2dnqA15 LYS 45 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2dnqA15 THR 46 H 0.01 0.16 0.08 -0.55 8.28 7.97 2dnqA15 THR 46 HA 0.00 0.08 0.32 -0.75 4.39 4.04 2dnqA15 THR 46 HB 0.02 0.01 0.01 -0.04 4.32 4.32 2dnqA15 THR 46 HG23 0.01 0.02 0.01 -0.04 1.22 1.23 2dnqA15 ALA 47 H 0.03 -0.03 -0.90 -0.55 8.40 6.96 2dnqA15 ALA 47 HA 0.05 0.09 0.48 -0.75 4.34 4.21 2dnqA15 ALA 47 HB3 0.08 0.09 0.06 -0.04 1.41 1.61 2dnqA15 ALA 48 H 0.03 0.40 0.00 -0.55 8.40 8.29 2dnqA15 ALA 48 HA 0.07 -0.02 0.32 -0.75 4.34 3.96 2dnqA15 ALA 48 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 2dnqA15 GLU 49 H -0.00 0.28 -0.60 -0.55 8.60 7.73 2dnqA15 GLU 49 HA -0.03 0.03 0.46 -0.75 4.29 3.99 2dnqA15 GLU 49 HB2 -0.01 0.22 0.10 -0.04 2.09 2.35 2dnqA15 GLU 49 HB3 -0.02 -0.00 0.01 -0.04 1.99 1.93 2dnqA15 GLU 49 HG2 -0.02 -0.02 -0.04 -0.04 2.34 2.22 2dnqA15 GLU 49 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.22 2dnqA15 ASP 50 H -0.03 0.34 -0.02 -0.55 8.40 8.14 2dnqA15 ASP 50 HA -0.11 0.05 0.50 -0.75 4.63 4.32 2dnqA15 ASP 50 HB2 -0.01 0.07 0.31 -0.04 2.71 3.03 2dnqA15 ASP 50 HB3 -0.10 -0.01 0.03 -0.04 2.70 2.58 2dnqA15 ALA 51 H -0.11 0.66 0.04 -0.55 8.40 8.44 2dnqA15 ALA 51 HA -1.11 0.05 0.41 -0.75 4.34 2.94 2dnqA15 ALA 51 HB3 0.16 0.02 -0.00 -0.04 1.41 1.55 2dnqA15 ILE 52 H -0.02 0.46 -0.20 -0.55 8.25 7.95 2dnqA15 ILE 52 HA 0.03 -0.05 0.30 -0.75 4.18 3.71 2dnqA15 ILE 52 HB -0.03 0.11 0.20 -0.04 1.89 2.13 2dnqA15 ILE 52 HG12 0.10 -0.10 -0.10 -0.04 1.49 1.35 2dnqA15 ILE 52 HG13 0.13 -0.02 0.08 -0.04 1.21 1.36 2dnqA15 ILE 52 HG23 -0.10 -0.02 -0.25 -0.04 0.93 0.52 2dnqA15 ILE 52 HD13 0.01 -0.05 -0.12 -0.04 0.88 0.68 2dnqA15 ARG 53 H -0.08 0.44 -0.16 -0.55 8.46 8.11 2dnqA15 ARG 53 HA -0.04 -0.04 0.34 -0.75 4.34 3.85 2dnqA15 ARG 53 HB2 -0.09 0.19 0.26 -0.04 1.90 2.21 2dnqA15 ARG 53 HB3 -0.05 -0.05 -0.00 -0.04 1.80 1.65 2dnqA15 ARG 53 HG2 -0.03 -0.07 0.09 -0.04 1.67 1.61 2dnqA15 ARG 53 HG3 -0.05 0.06 0.16 -0.04 1.67 1.80 2dnqA15 ARG 53 HD2 -0.04 0.00 -0.03 -0.04 3.22 3.11 2dnqA15 ARG 53 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 2dnqA15 ASN 54 H -0.18 0.34 -0.37 -0.55 8.53 7.78 2dnqA15 ASN 54 HA -0.04 0.05 0.48 -0.75 4.76 4.49 2dnqA15 ASN 54 HB2 -0.38 0.09 0.20 -0.04 2.88 2.75 2dnqA15 ASN 54 HB3 -0.14 -0.05 0.00 -0.04 2.79 2.57 2dnqA15 ASN 54 HD21 -0.32 0.36 0.10 -0.04 7.03 7.13 2dnqA15 ASN 54 HD22 -0.08 -0.10 0.01 -0.04 7.74 7.53 2dnqA15 LEU 55 H -0.22 0.44 0.13 -0.55 8.37 8.17 2dnqA15 LEU 55 HA -0.12 -0.11 0.30 -0.75 4.35 3.66 2dnqA15 LEU 55 HB2 -0.11 0.14 0.08 -0.04 1.64 1.71 2dnqA15 LEU 55 HB3 -0.06 -0.14 -0.08 -0.04 1.64 1.32 2dnqA15 LEU 55 HG -0.36 0.10 0.06 -0.04 1.64 1.39 2dnqA15 LEU 55 HD13 -1.04 -0.04 -0.17 -0.04 0.93 -0.37 2dnqA15 LEU 55 HD23 -0.36 -0.03 -0.01 -0.04 0.89 0.45 2dnqA15 HIS 56 H 0.09 0.65 -0.57 -0.55 8.41 8.03 2dnqA15 HIS 56 HA 0.08 -0.34 0.44 -0.75 4.63 4.06 2dnqA15 HIS 56 HB2 -0.03 0.22 0.08 -0.04 3.26 3.49 2dnqA15 HIS 56 HB3 -0.07 0.11 0.13 -0.04 3.20 3.32 2dnqA15 HIS 56 HD2 -0.16 -0.02 0.03 -0.04 6.97 6.78 2dnqA15 HIS 56 HE1 0.13 -0.10 0.00 -0.04 7.75 7.74 2dnqA15 HIS 57 H 0.26 0.21 0.45 -0.55 8.41 8.78 2dnqA15 HIS 57 HA -0.06 0.03 0.36 -0.75 4.63 4.20 2dnqA15 HIS 57 HB2 -0.13 0.27 -0.05 -0.04 3.26 3.31 2dnqA15 HIS 57 HB3 -0.08 -0.11 0.23 -0.04 3.20 3.20 2dnqA15 HIS 57 HD2 -0.48 -0.03 0.13 -0.04 6.97 6.54 2dnqA15 HIS 57 HE1 -0.10 -0.04 -0.01 -0.04 7.75 7.55 2dnqA15 TYR 58 H 0.20 0.34 0.06 -0.55 8.29 8.34 2dnqA15 TYR 58 HA 0.01 0.05 0.50 -0.75 4.56 4.37 2dnqA15 TYR 58 HB2 -0.00 0.10 0.09 -0.04 3.06 3.21 2dnqA15 TYR 58 HB3 -0.00 -0.12 0.20 -0.04 2.98 3.02 2dnqA15 TYR 58 HD2 -0.02 0.00 -0.05 -0.04 7.15 7.04 2dnqA15 TYR 58 HE2 -0.03 -0.05 -0.07 -0.04 6.85 6.65 2dnqA15 LYS 59 H -0.12 0.18 0.20 -0.55 8.42 8.14 2dnqA15 LYS 59 HA -0.20 0.26 0.45 -0.75 4.32 4.08 2dnqA15 LYS 59 HB2 -0.10 0.08 0.18 -0.04 1.87 1.99 2dnqA15 LYS 59 HB3 -0.20 -0.05 0.25 -0.04 1.79 1.74 2dnqA15 LYS 59 HG2 -0.13 -0.14 -0.06 -0.04 1.46 1.08 2dnqA15 LYS 59 HG3 -0.10 0.05 -0.08 -0.04 1.46 1.30 2dnqA15 LYS 59 HD2 -0.05 0.05 0.02 -0.04 1.69 1.67 2dnqA15 LYS 59 HD3 -0.06 -0.04 0.02 -0.04 1.68 1.56 2dnqA15 LYS 59 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.81 2dnqA15 LYS 59 HE3 -0.04 0.03 -0.05 -0.04 2.99 2.89 2dnqA15 LEU 60 H -0.29 0.76 0.57 -0.55 8.37 8.87 2dnqA15 LEU 60 HA -0.46 0.12 0.88 -0.75 4.35 4.14 2dnqA15 LEU 60 HB2 -0.22 0.06 -0.03 -0.04 1.64 1.41 2dnqA15 LEU 60 HB3 -0.07 0.06 0.14 -0.04 1.64 1.72 2dnqA15 LEU 60 HG 0.06 -0.04 -0.25 -0.04 1.64 1.37 2dnqA15 LEU 60 HD13 -0.09 -0.03 0.01 -0.04 0.93 0.77 2dnqA15 LEU 60 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.91 2dnqA15 HIS 61 H -0.29 0.21 0.14 -0.55 8.41 7.93 2dnqA15 HIS 61 HA -0.05 0.05 0.30 -0.75 4.63 4.18 2dnqA15 HIS 61 HB2 -0.04 0.05 -0.34 -0.04 3.26 2.89 2dnqA15 HIS 61 HB3 -0.03 0.01 0.18 -0.04 3.20 3.32 2dnqA15 HIS 61 HD2 -0.00 -0.03 -0.17 -0.04 6.97 6.72 2dnqA15 HIS 61 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.71 2dnqA15 GLY 62 H -0.09 0.03 -0.80 -0.55 8.43 7.02 2dnqA15 GLY 62 HA2 -0.06 0.00 0.16 -0.51 4.01 3.60 2dnqA15 GLY 62 HA3 -0.02 0.07 0.47 -0.51 4.01 4.02 2dnqA15 VAL 63 H -0.08 0.30 -0.10 -0.55 8.24 7.82 2dnqA15 VAL 63 HA -0.05 0.14 0.82 -0.75 4.13 4.29 2dnqA15 VAL 63 HB -0.01 0.00 -0.20 -0.04 2.12 1.87 2dnqA15 VAL 63 HG13 -0.02 -0.04 -0.03 -0.04 0.97 0.84 2dnqA15 VAL 63 HG23 -0.03 -0.00 -0.03 -0.04 0.95 0.84 2dnqA15 ASN 64 H -0.07 0.16 0.07 -0.55 8.53 8.15 2dnqA15 ASN 64 HA -0.09 0.21 0.72 -0.75 4.76 4.85 2dnqA15 ASN 64 HB2 -0.15 -0.03 0.19 -0.04 2.88 2.84 2dnqA15 ASN 64 HB3 -0.23 0.06 0.02 -0.04 2.79 2.60 2dnqA15 ASN 64 HD21 -0.08 0.14 -0.19 -0.04 7.03 6.86 2dnqA15 ASN 64 HD22 -0.06 -0.02 -0.15 -0.04 7.74 7.46 2dnqA15 ILE 65 H -0.02 0.34 0.07 -0.55 8.25 8.09 2dnqA15 ILE 65 HA -0.01 0.24 0.64 -0.75 4.18 4.29 2dnqA15 ILE 65 HB 0.05 0.02 0.00 -0.04 1.89 1.92 2dnqA15 ILE 65 HG12 0.11 0.24 0.22 -0.04 1.49 2.01 2dnqA15 ILE 65 HG13 0.13 -0.12 -0.05 -0.04 1.21 1.13 2dnqA15 ILE 65 HG23 0.02 0.01 -0.01 -0.04 0.93 0.92 2dnqA15 ILE 65 HD13 0.15 -0.01 -0.05 -0.04 0.88 0.93 2dnqA15 ASN 66 H 0.02 0.33 0.13 -0.55 8.53 8.45 2dnqA15 ASN 66 HA 0.29 0.10 0.98 -0.75 4.76 5.38 2dnqA15 ASN 66 HB2 0.06 -0.07 0.11 -0.04 2.88 2.93 2dnqA15 ASN 66 HB3 0.21 0.04 -0.04 -0.04 2.79 2.96 2dnqA15 ASN 66 HD21 0.08 -0.04 -0.02 -0.04 7.03 7.01 2dnqA15 ASN 66 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 2dnqA15 VAL 67 H 0.65 0.16 0.17 -0.55 8.24 8.68 2dnqA15 VAL 67 HA 0.03 0.21 1.02 -0.75 4.13 4.63 2dnqA15 VAL 67 HB 0.06 0.08 0.08 -0.04 2.12 2.30 2dnqA15 VAL 67 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.93 2dnqA15 VAL 67 HG23 0.14 -0.01 -0.41 -0.04 0.95 0.62 2dnqA15 GLU 68 H 0.04 0.80 0.38 -0.55 8.60 9.28 2dnqA15 GLU 68 HA -0.04 0.11 0.78 -0.75 4.29 4.38 2dnqA15 GLU 68 HB2 0.11 0.04 -0.16 -0.04 2.09 2.04 2dnqA15 GLU 68 HB3 0.36 -0.01 -0.05 -0.04 1.99 2.25 2dnqA15 GLU 68 HG2 0.15 0.18 -0.20 -0.04 2.34 2.43 2dnqA15 GLU 68 HG3 0.05 -0.12 0.11 -0.04 2.34 2.34 2dnqA15 ALA 69 H 0.02 0.15 0.13 -0.55 8.40 8.15 2dnqA15 ALA 69 HA 0.05 0.02 0.66 -0.75 4.34 4.32 2dnqA15 ALA 69 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.38 2dnqA15 SER 70 H 0.00 0.16 0.08 -0.55 8.46 8.15 2dnqA15 SER 70 HA -0.03 0.15 0.49 -0.75 4.49 4.34 2dnqA15 SER 70 HB2 -0.03 0.01 -0.01 -0.04 3.95 3.88 2dnqA15 SER 70 HB3 -0.08 -0.08 0.13 -0.04 3.93 3.85 2dnqA15 LYS 71 H -0.06 0.12 0.07 -0.55 8.42 8.00 2dnqA15 LYS 71 HA -0.04 0.21 0.86 -0.75 4.32 4.59 2dnqA15 LYS 71 HB2 -0.05 -0.02 0.13 -0.04 1.87 1.88 2dnqA15 LYS 71 HB3 -0.04 0.03 -0.01 -0.04 1.79 1.73 2dnqA15 LYS 71 HG2 -0.07 -0.10 -0.60 -0.04 1.46 0.64 2dnqA15 LYS 71 HG3 -0.06 -0.00 -0.08 -0.04 1.46 1.28 2dnqA15 LYS 71 HD2 -0.05 -0.01 -0.06 -0.04 1.69 1.52 2dnqA15 LYS 71 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 2dnqA15 LYS 71 HE2 -0.05 0.17 0.18 -0.04 2.99 3.25 2dnqA15 LYS 71 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.80 2dnqA15 ASN 72 H -0.03 0.24 -0.03 -0.55 8.53 8.17 2dnqA15 ASN 72 HA -0.03 0.16 0.79 -0.75 4.76 4.93 2dnqA15 ASN 72 HB2 -0.02 0.03 0.18 -0.04 2.88 3.04 2dnqA15 ASN 72 HB3 -0.02 0.02 0.07 -0.04 2.79 2.82 2dnqA15 ASN 72 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.95 2dnqA15 ASN 72 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.60 2dnqA15 LYS 73 H -0.03 0.34 -0.13 -0.55 8.42 8.05 2dnqA15 LYS 73 HA -0.02 0.19 0.94 -0.75 4.32 4.68 2dnqA15 LYS 73 HB2 -0.02 -0.06 -0.17 -0.04 1.87 1.58 2dnqA15 LYS 73 HB3 -0.02 -0.00 0.03 -0.04 1.79 1.76 2dnqA15 LYS 73 HG2 -0.02 0.06 0.05 -0.04 1.46 1.51 2dnqA15 LYS 73 HG3 -0.02 -0.02 -0.05 -0.04 1.46 1.34 2dnqA15 LYS 73 HD2 -0.01 0.01 -0.45 -0.04 1.69 1.19 2dnqA15 LYS 73 HD3 -0.01 0.04 -0.11 -0.04 1.68 1.56 2dnqA15 LYS 73 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 2dnqA15 LYS 73 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.87 2dnqA15 SER 74 H -0.01 0.28 0.14 -0.55 8.46 8.32 2dnqA15 SER 74 HA -0.01 0.14 0.88 -0.75 4.49 4.74 2dnqA15 SER 74 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 2dnqA15 SER 74 HB3 -0.01 0.01 -0.16 -0.04 3.93 3.73 2dnqA15 LYS 75 H -0.01 -0.05 0.18 -0.55 8.42 7.99 2dnqA15 LYS 75 HA -0.01 0.25 0.95 -0.75 4.32 4.76 2dnqA15 LYS 75 HB2 -0.01 0.04 0.04 -0.04 1.87 1.90 2dnqA15 LYS 75 HB3 -0.01 0.02 -0.10 -0.04 1.79 1.66 2dnqA15 LYS 75 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 2dnqA15 LYS 75 HG3 -0.01 -0.20 0.13 -0.04 1.46 1.34 2dnqA15 LYS 75 HD2 -0.00 -0.07 -0.06 -0.04 1.69 1.51 2dnqA15 LYS 75 HD3 -0.00 0.08 -0.60 -0.04 1.68 1.12 2dnqA15 LYS 75 HE2 -0.00 0.02 -0.07 -0.04 2.99 2.89 2dnqA15 LYS 75 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.92 2dnqA15 ALA 76 H -0.01 -0.16 0.17 -0.55 8.40 7.86 2dnqA15 ALA 76 HA -0.00 0.16 0.53 -0.75 4.34 4.26 2dnqA15 ALA 76 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 2dnqA15 SER 77 H -0.00 0.22 0.21 -0.55 8.46 8.34 2dnqA15 SER 77 HA -0.00 0.15 0.72 -0.75 4.49 4.60 2dnqA15 SER 77 HB2 -0.00 -0.00 -0.01 -0.04 3.95 3.90 2dnqA15 SER 77 HB3 -0.00 0.12 -0.18 -0.04 3.93 3.82 2dnqA15 SER 78 H -0.00 0.17 0.08 -0.55 8.46 8.15 2dnqA15 SER 78 HA 0.00 0.25 0.91 -0.75 4.49 4.89 2dnqA15 SER 78 HB2 0.00 -0.06 0.06 -0.04 3.95 3.90 2dnqA15 SER 78 HB3 0.00 -0.02 0.24 -0.04 3.93 4.11 2dnqA15 GLY 79 H 0.00 0.25 0.05 -0.55 8.43 8.18 2dnqA15 GLY 79 HA2 0.00 0.22 0.89 -0.51 4.01 4.61 2dnqA15 GLY 79 HA3 0.00 0.01 0.32 -0.51 4.01 3.82 2dnqA15 PRO 80 HA 0.00 0.14 0.43 -0.51 4.44 4.50 2dnqA15 PRO 80 HB2 0.00 0.02 0.17 -0.04 2.28 2.42 2dnqA15 PRO 80 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2dnqA15 PRO 80 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 2dnqA15 PRO 80 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2dnqA15 PRO 80 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 2dnqA15 PRO 80 HD3 0.00 0.13 0.18 -0.04 3.65 3.92 2dnqA15 SER 81 H 0.00 0.03 -0.92 -0.55 8.46 7.02 2dnqA15 SER 81 HA 0.00 0.11 0.77 -0.75 4.49 4.62 2dnqA15 SER 81 HB2 0.00 -0.07 -0.01 -0.04 3.95 3.82 2dnqA15 SER 81 HB3 0.00 0.08 -0.02 -0.04 3.93 3.95 2dnqA15 SER 82 H 0.00 0.07 0.14 -0.55 8.46 8.12 2dnqA15 SER 82 HA 0.00 0.01 0.34 -0.75 4.49 4.09 2dnqA15 SER 82 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 2dnqA15 SER 82 HB3 0.00 0.01 0.15 -0.04 3.93 4.04 2dnqA15 GLY 83 H 0.00 0.06 0.11 -0.55 8.43 8.05 2dnqA15 GLY 83 HA2 0.00 0.00 0.24 -0.51 4.01 3.74 2dnqA15 GLY 83 HA3 0.00 0.06 0.19 -0.51 4.01 3.75