============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 12 1.000 -4.987 1.679 -3.594 -99.200 -91.000 HIS 14 0.900 -10.863 8.857 0.630 -99.200 -91.000 PHE 71 1.000 -0.362 -0.526 -4.241 -99.200 -91.000 HIS 74 0.900 2.224 -6.588 -9.398 -99.200 -91.000 HIS 89 0.900 7.253 5.651 -18.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgnA12 ALA 2 HA -0.01 -0.02 0.12 -0.75 4.34 3.67 1dgnA12 ALA 2 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 1dgnA12 ASP 3 H -0.01 0.28 -0.06 -0.55 8.40 8.06 1dgnA12 ASP 3 HA -0.02 0.01 0.56 -0.75 4.63 4.44 1dgnA12 ASP 3 HB2 -0.02 -0.10 0.14 -0.04 2.71 2.69 1dgnA12 ASP 3 HB3 -0.01 0.16 -0.02 -0.04 2.70 2.78 1dgnA12 GLN 4 H -0.02 0.20 -0.01 -0.55 8.47 8.10 1dgnA12 GLN 4 HA -0.04 0.12 0.59 -0.75 4.36 4.28 1dgnA12 GLN 4 HB2 -0.02 0.05 0.01 -0.04 2.15 2.15 1dgnA12 GLN 4 HB3 -0.02 -0.04 0.17 -0.04 2.02 2.09 1dgnA12 GLN 4 HG2 -0.02 0.03 -0.43 -0.04 2.40 1.93 1dgnA12 GLN 4 HG3 -0.02 0.02 -0.03 -0.04 2.39 2.33 1dgnA12 GLN 4 HE21 -0.02 0.20 0.19 -0.04 6.97 7.29 1dgnA12 GLN 4 HE22 -0.03 -0.08 0.12 -0.04 7.69 7.66 1dgnA12 LEU 5 H -0.03 0.17 0.05 -0.55 8.37 8.01 1dgnA12 LEU 5 HA -0.01 0.15 0.44 -0.75 4.35 4.17 1dgnA12 LEU 5 HB2 -0.01 0.08 0.11 -0.04 1.64 1.77 1dgnA12 LEU 5 HB3 -0.04 -0.07 0.16 -0.04 1.64 1.64 1dgnA12 LEU 5 HG 0.00 -0.01 -0.06 -0.04 1.64 1.53 1dgnA12 LEU 5 HD13 0.02 0.03 0.01 -0.04 0.93 0.95 1dgnA12 LEU 5 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 1dgnA12 LEU 6 H -0.09 0.12 -0.02 -0.55 8.37 7.82 1dgnA12 LEU 6 HA -0.12 0.07 0.23 -0.75 4.35 3.77 1dgnA12 LEU 6 HB2 -0.15 -0.05 0.05 -0.04 1.64 1.45 1dgnA12 LEU 6 HB3 -0.21 0.10 -0.10 -0.04 1.64 1.40 1dgnA12 LEU 6 HG -0.43 0.07 0.00 -0.04 1.64 1.24 1dgnA12 LEU 6 HD13 -0.63 0.01 -0.05 -0.04 0.93 0.21 1dgnA12 LEU 6 HD23 -0.19 -0.03 0.05 -0.04 0.89 0.68 1dgnA12 ARG 7 H -0.07 0.04 -0.37 -0.55 8.46 7.51 1dgnA12 ARG 7 HA -0.04 0.05 0.29 -0.75 4.34 3.89 1dgnA12 ARG 7 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.87 1dgnA12 ARG 7 HB3 -0.03 0.16 0.07 -0.04 1.80 1.96 1dgnA12 ARG 7 HG2 -0.01 0.03 -0.18 -0.04 1.67 1.47 1dgnA12 ARG 7 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 1dgnA12 ARG 7 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 1dgnA12 ARG 7 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 1dgnA12 LYS 8 H -0.02 0.37 -0.22 -0.55 8.42 8.00 1dgnA12 LYS 8 HA 0.00 0.06 0.54 -0.75 4.32 4.16 1dgnA12 LYS 8 HB2 0.00 0.05 0.16 -0.04 1.87 2.05 1dgnA12 LYS 8 HB3 0.01 -0.02 0.06 -0.04 1.79 1.79 1dgnA12 LYS 8 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.42 1dgnA12 LYS 8 HG3 -0.01 0.18 0.12 -0.04 1.46 1.72 1dgnA12 LYS 8 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.62 1dgnA12 LYS 8 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 1dgnA12 LYS 8 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1dgnA12 LYS 8 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1dgnA12 LYS 9 H -0.00 0.72 0.04 -0.55 8.42 8.62 1dgnA12 LYS 9 HA 0.05 0.04 0.52 -0.75 4.32 4.17 1dgnA12 LYS 9 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.78 1dgnA12 LYS 9 HB3 0.09 -0.11 0.09 -0.04 1.79 1.82 1dgnA12 LYS 9 HG2 0.01 0.16 0.01 -0.04 1.46 1.60 1dgnA12 LYS 9 HG3 0.04 -0.03 -0.07 -0.04 1.46 1.36 1dgnA12 LYS 9 HD2 0.05 -0.04 -0.06 -0.04 1.69 1.60 1dgnA12 LYS 9 HD3 0.03 0.01 -0.16 -0.04 1.68 1.52 1dgnA12 LYS 9 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.92 1dgnA12 LYS 9 HE3 0.04 0.04 -0.07 -0.04 2.99 2.95 1dgnA12 ARG 10 H 0.00 0.32 -0.86 -0.55 8.46 7.37 1dgnA12 ARG 10 HA 0.02 -0.06 0.31 -0.75 4.34 3.86 1dgnA12 ARG 10 HB2 -0.02 0.04 0.02 -0.04 1.90 1.89 1dgnA12 ARG 10 HB3 -0.01 0.07 0.06 -0.04 1.80 1.88 1dgnA12 ARG 10 HG2 -0.02 -0.03 -0.17 -0.04 1.67 1.41 1dgnA12 ARG 10 HG3 -0.01 -0.07 -0.04 -0.04 1.67 1.51 1dgnA12 ARG 10 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.10 1dgnA12 ARG 10 HD3 -0.03 -0.04 -0.07 -0.04 3.22 3.03 1dgnA12 ARG 11 H 0.02 0.30 -0.21 -0.55 8.46 8.02 1dgnA12 ARG 11 HA -0.11 0.07 0.45 -0.75 4.34 4.00 1dgnA12 ARG 11 HB2 0.11 0.01 0.01 -0.04 1.90 1.99 1dgnA12 ARG 11 HB3 0.05 0.01 0.06 -0.04 1.80 1.88 1dgnA12 ARG 11 HG2 0.03 0.14 0.13 -0.04 1.67 1.93 1dgnA12 ARG 11 HG3 0.05 -0.03 -0.01 -0.04 1.67 1.63 1dgnA12 ARG 11 HD2 0.03 0.03 0.04 -0.04 3.22 3.29 1dgnA12 ARG 11 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 1dgnA12 ILE 12 H 0.05 0.07 -0.46 -0.55 8.25 7.36 1dgnA12 ILE 12 HA 0.08 0.15 0.41 -0.75 4.18 4.07 1dgnA12 ILE 12 HB 0.09 -0.03 0.16 -0.04 1.89 2.06 1dgnA12 ILE 12 HG12 0.06 0.04 -0.04 -0.04 1.49 1.51 1dgnA12 ILE 12 HG13 0.05 -0.03 -0.02 -0.04 1.21 1.18 1dgnA12 ILE 12 HG23 0.08 0.01 -0.19 -0.04 0.93 0.79 1dgnA12 ILE 12 HD13 0.05 0.00 -0.04 -0.04 0.88 0.85 1dgnA12 PHE 13 H 0.20 0.50 0.05 -0.55 8.34 8.54 1dgnA12 PHE 13 HA 0.05 -0.02 0.23 -0.75 4.62 4.12 1dgnA12 PHE 13 HB2 0.11 -0.02 0.02 -0.04 3.15 3.21 1dgnA12 PHE 13 HB3 0.04 0.09 0.02 -0.04 3.06 3.17 1dgnA12 PHE 13 HD2 0.09 0.03 -0.17 -0.04 7.28 7.19 1dgnA12 PHE 13 HE2 0.07 -0.01 -0.10 -0.04 7.38 7.30 1dgnA12 PHE 13 HZ 0.17 -0.01 -0.12 -0.04 7.32 7.32 1dgnA12 ILE 14 H 0.13 0.34 -0.37 -0.55 8.25 7.80 1dgnA12 ILE 14 HA -0.11 -0.08 0.31 -0.75 4.18 3.55 1dgnA12 ILE 14 HB -0.03 0.11 0.08 -0.04 1.89 2.01 1dgnA12 ILE 14 HG12 -0.13 -0.07 -0.06 -0.04 1.49 1.19 1dgnA12 ILE 14 HG13 -0.03 -0.15 -0.04 -0.04 1.21 0.95 1dgnA12 ILE 14 HG23 -0.66 -0.02 -0.04 -0.04 0.93 0.18 1dgnA12 ILE 14 HD13 -0.16 0.04 0.02 -0.04 0.88 0.74 1dgnA12 HIS 15 H -0.14 0.34 -0.45 -0.55 8.41 7.62 1dgnA12 HIS 15 HA -0.04 -0.00 0.61 -0.75 4.63 4.44 1dgnA12 HIS 15 HB2 0.00 0.27 0.27 -0.04 3.26 3.75 1dgnA12 HIS 15 HB3 -0.01 -0.08 0.19 -0.04 3.20 3.26 1dgnA12 HIS 15 HD2 -0.01 -0.03 -0.09 -0.04 6.97 6.79 1dgnA12 HIS 15 HE1 0.01 -0.03 0.01 -0.04 7.75 7.70 1dgnA12 SER 16 H -0.09 0.23 -0.42 -0.55 8.46 7.64 1dgnA12 SER 16 HA -0.02 0.00 0.41 -0.75 4.49 4.13 1dgnA12 SER 16 HB2 -0.03 0.09 -0.25 -0.04 3.95 3.72 1dgnA12 SER 16 HB3 -0.02 -0.18 -0.06 -0.04 3.93 3.64 1dgnA12 VAL 17 H -0.30 0.57 0.13 -0.55 8.24 8.08 1dgnA12 VAL 17 HA -0.20 -0.07 0.46 -0.75 4.13 3.56 1dgnA12 VAL 17 HB -1.26 0.10 0.07 -0.04 2.12 1.00 1dgnA12 VAL 17 HG13 -0.35 0.01 -0.02 -0.04 0.97 0.57 1dgnA12 VAL 17 HG23 -0.20 -0.00 -0.12 -0.04 0.95 0.59 1dgnA12 GLY 18 H -0.08 0.10 0.24 -0.55 8.43 8.14 1dgnA12 GLY 18 HA2 -0.04 0.14 0.62 -0.51 4.01 4.22 1dgnA12 GLY 18 HA3 -0.03 0.01 0.40 -0.51 4.01 3.88 1dgnA12 ALA 19 H -0.02 0.22 0.20 -0.55 8.40 8.25 1dgnA12 ALA 19 HA -0.01 0.07 0.35 -0.75 4.34 3.99 1dgnA12 ALA 19 HB3 -0.01 0.02 0.13 -0.04 1.41 1.52 1dgnA12 GLY 20 H -0.01 -0.03 -0.60 -0.55 8.43 7.24 1dgnA12 GLY 20 HA2 -0.00 0.12 0.50 -0.51 4.01 4.12 1dgnA12 GLY 20 HA3 -0.01 0.07 0.29 -0.51 4.01 3.85 1dgnA12 THR 21 H -0.01 0.07 0.04 -0.55 8.28 7.83 1dgnA12 THR 21 HA -0.00 0.09 0.34 -0.75 4.39 4.06 1dgnA12 THR 21 HB -0.02 -0.02 0.10 -0.04 4.32 4.34 1dgnA12 THR 21 HG23 0.02 0.01 -0.14 -0.04 1.22 1.08 1dgnA12 ILE 22 H 0.00 0.39 -0.57 -0.55 8.25 7.52 1dgnA12 ILE 22 HA 0.09 -0.01 0.31 -0.75 4.18 3.81 1dgnA12 ILE 22 HB 0.02 0.21 0.03 -0.04 1.89 2.10 1dgnA12 ILE 22 HG12 0.07 -0.03 -0.10 -0.04 1.49 1.39 1dgnA12 ILE 22 HG13 -0.02 0.06 -0.21 -0.04 1.21 1.00 1dgnA12 ILE 22 HG23 0.05 -0.00 -0.17 -0.04 0.93 0.77 1dgnA12 ILE 22 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.67 1dgnA12 ASN 23 H 0.01 0.42 -0.04 -0.55 8.53 8.37 1dgnA12 ASN 23 HA 0.01 0.00 0.40 -0.75 4.76 4.43 1dgnA12 ASN 23 HB2 0.01 0.01 0.16 -0.04 2.88 3.02 1dgnA12 ASN 23 HB3 0.00 0.09 0.15 -0.04 2.79 2.99 1dgnA12 ASN 23 HD21 0.00 0.00 0.04 -0.04 7.03 7.04 1dgnA12 ASN 23 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 1dgnA12 ALA 24 H 0.00 0.36 -0.27 -0.55 8.40 7.94 1dgnA12 ALA 24 HA -0.02 0.04 0.48 -0.75 4.34 4.09 1dgnA12 ALA 24 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1dgnA12 LEU 25 H 0.01 0.51 -0.21 -0.55 8.37 8.14 1dgnA12 LEU 25 HA -0.03 0.06 0.51 -0.75 4.35 4.13 1dgnA12 LEU 25 HB2 0.03 0.10 0.00 -0.04 1.64 1.73 1dgnA12 LEU 25 HB3 0.08 -0.01 0.15 -0.04 1.64 1.82 1dgnA12 LEU 25 HG -0.03 -0.05 -0.10 -0.04 1.64 1.42 1dgnA12 LEU 25 HD13 0.00 -0.03 -0.23 -0.04 0.93 0.63 1dgnA12 LEU 25 HD23 -0.28 0.01 -0.10 -0.04 0.89 0.48 1dgnA12 LEU 26 H 0.04 0.73 0.14 -0.55 8.37 8.73 1dgnA12 LEU 26 HA 0.06 -0.01 0.36 -0.75 4.35 3.99 1dgnA12 LEU 26 HB2 0.04 -0.04 0.04 -0.04 1.64 1.64 1dgnA12 LEU 26 HB3 0.06 -0.02 0.09 -0.04 1.64 1.74 1dgnA12 LEU 26 HG 0.02 0.16 0.13 -0.04 1.64 1.92 1dgnA12 LEU 26 HD13 0.01 -0.00 -0.19 -0.04 0.93 0.72 1dgnA12 LEU 26 HD23 0.03 -0.03 -0.11 -0.04 0.89 0.75 1dgnA12 ASP 27 H -0.00 0.29 -0.61 -0.55 8.40 7.53 1dgnA12 ASP 27 HA -0.01 0.02 0.40 -0.75 4.63 4.28 1dgnA12 ASP 27 HB2 -0.01 0.21 0.15 -0.04 2.71 3.02 1dgnA12 ASP 27 HB3 -0.03 0.10 0.08 -0.04 2.70 2.80 1dgnA12 CYS 28 H -0.07 0.40 -0.20 -0.55 8.50 8.08 1dgnA12 CYS 28 HA -0.18 0.02 0.42 -0.75 4.58 4.09 1dgnA12 CYS 28 HB2 -0.22 0.16 0.21 -0.04 2.97 3.08 1dgnA12 CYS 28 HB3 -0.27 0.05 0.12 -0.04 2.97 2.83 1dgnA12 LEU 29 H -0.03 0.47 -0.25 -0.55 8.37 8.02 1dgnA12 LEU 29 HA 0.06 0.00 0.33 -0.75 4.35 3.98 1dgnA12 LEU 29 HB2 0.04 0.22 0.11 -0.04 1.64 1.97 1dgnA12 LEU 29 HB3 0.06 -0.10 -0.01 -0.04 1.64 1.54 1dgnA12 LEU 29 HG 0.08 0.24 -0.06 -0.04 1.64 1.85 1dgnA12 LEU 29 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.92 1dgnA12 LEU 29 HD23 0.20 -0.02 -0.08 -0.04 0.89 0.95 1dgnA12 LEU 30 H -0.01 0.45 -0.29 -0.55 8.37 7.98 1dgnA12 LEU 30 HA 0.00 -0.03 0.38 -0.75 4.35 3.95 1dgnA12 LEU 30 HB2 -0.01 0.28 0.17 -0.04 1.64 2.03 1dgnA12 LEU 30 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.58 1dgnA12 LEU 30 HG 0.01 0.06 0.06 -0.04 1.64 1.73 1dgnA12 LEU 30 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 1dgnA12 LEU 30 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 1dgnA12 GLU 31 H -0.04 0.35 -0.25 -0.55 8.60 8.12 1dgnA12 GLU 31 HA -0.02 -0.00 0.39 -0.75 4.29 3.90 1dgnA12 GLU 31 HB2 -0.07 -0.03 0.16 -0.04 2.09 2.11 1dgnA12 GLU 31 HB3 -0.09 0.09 0.13 -0.04 1.99 2.08 1dgnA12 GLU 31 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.22 1dgnA12 GLU 31 HG3 -0.02 -0.00 -0.01 -0.04 2.34 2.27 1dgnA12 ASP 32 H -0.00 0.39 -0.26 -0.55 8.40 7.97 1dgnA12 ASP 32 HA 0.03 0.05 0.49 -0.75 4.63 4.45 1dgnA12 ASP 32 HB2 0.07 0.04 0.14 -0.04 2.71 2.91 1dgnA12 ASP 32 HB3 0.06 -0.05 0.07 -0.04 2.70 2.75 1dgnA12 GLU 33 H 0.01 0.32 -0.41 -0.55 8.60 7.97 1dgnA12 GLU 33 HA 0.01 0.03 0.33 -0.75 4.29 3.91 1dgnA12 GLU 33 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 1dgnA12 GLU 33 HB3 0.01 -0.11 0.16 -0.04 1.99 2.00 1dgnA12 GLU 33 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.28 1dgnA12 GLU 33 HG3 0.01 0.18 -0.51 -0.04 2.34 1.97 1dgnA12 VAL 34 H 0.02 0.18 -0.19 -0.55 8.24 7.70 1dgnA12 VAL 34 HA 0.01 0.13 0.48 -0.75 4.13 4.00 1dgnA12 VAL 34 HB 0.03 0.02 -0.01 -0.04 2.12 2.13 1dgnA12 VAL 34 HG13 0.05 0.02 0.01 -0.04 0.97 1.01 1dgnA12 VAL 34 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.82 1dgnA12 ILE 35 H 0.02 0.03 -0.10 -0.55 8.25 7.65 1dgnA12 ILE 35 HA 0.01 0.14 0.59 -0.75 4.18 4.17 1dgnA12 ILE 35 HB 0.01 -0.09 -0.05 -0.04 1.89 1.73 1dgnA12 ILE 35 HG12 0.02 -0.02 -0.16 -0.04 1.49 1.29 1dgnA12 ILE 35 HG13 0.01 0.02 -0.17 -0.04 1.21 1.03 1dgnA12 ILE 35 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 1dgnA12 ILE 35 HD13 0.02 0.00 -0.10 -0.04 0.88 0.76 1dgnA12 SER 36 H 0.01 0.09 0.17 -0.55 8.46 8.18 1dgnA12 SER 36 HA 0.00 0.29 0.74 -0.75 4.49 4.77 1dgnA12 SER 36 HB2 0.00 -0.09 0.14 -0.04 3.95 3.97 1dgnA12 SER 36 HB3 0.00 -0.03 0.12 -0.04 3.93 3.98 1dgnA12 GLN 37 H 0.00 0.28 0.14 -0.55 8.47 8.35 1dgnA12 GLN 37 HA 0.00 0.09 0.31 -0.75 4.36 4.00 1dgnA12 GLN 37 HB2 0.00 0.07 0.13 -0.04 2.15 2.31 1dgnA12 GLN 37 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 1dgnA12 GLN 37 HG2 0.00 0.02 0.05 -0.04 2.40 2.43 1dgnA12 GLN 37 HG3 0.00 0.04 0.00 -0.04 2.39 2.39 1dgnA12 GLN 37 HE21 0.00 0.02 -0.24 -0.04 6.97 6.72 1dgnA12 GLN 37 HE22 0.00 -0.04 -0.57 -0.04 7.69 7.05 1dgnA12 GLU 38 H 0.00 -0.00 -0.60 -0.55 8.60 7.45 1dgnA12 GLU 38 HA 0.00 0.13 0.42 -0.75 4.29 4.09 1dgnA12 GLU 38 HB2 0.00 -0.04 0.05 -0.04 2.09 2.06 1dgnA12 GLU 38 HB3 0.00 0.07 -0.02 -0.04 1.99 2.00 1dgnA12 GLU 38 HG2 0.00 -0.06 -0.01 -0.04 2.34 2.23 1dgnA12 GLU 38 HG3 0.00 0.05 0.00 -0.04 2.34 2.36 1dgnA12 ASP 39 H 0.00 0.12 -0.02 -0.55 8.40 7.95 1dgnA12 ASP 39 HA 0.01 0.09 0.46 -0.75 4.63 4.43 1dgnA12 ASP 39 HB2 0.01 -0.11 0.21 -0.04 2.71 2.78 1dgnA12 ASP 39 HB3 0.01 0.04 0.00 -0.04 2.70 2.70 1dgnA12 MET 40 H 0.01 0.60 -0.12 -0.55 8.47 8.41 1dgnA12 MET 40 HA 0.02 -0.00 0.27 -0.75 4.52 4.05 1dgnA12 MET 40 HB2 0.01 -0.00 -0.09 -0.04 2.15 2.03 1dgnA12 MET 40 HB3 0.01 0.08 -0.05 -0.04 2.03 2.03 1dgnA12 MET 40 HG2 0.01 0.02 -0.07 -0.04 2.63 2.55 1dgnA12 MET 40 HG3 0.01 0.03 -0.24 -0.04 2.56 2.32 1dgnA12 MET 40 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 1dgnA12 ASN 41 H 0.01 0.26 -0.82 -0.55 8.53 7.43 1dgnA12 ASN 41 HA 0.01 0.01 0.40 -0.75 4.76 4.43 1dgnA12 ASN 41 HB2 0.01 0.20 0.10 -0.04 2.88 3.15 1dgnA12 ASN 41 HB3 0.01 -0.05 0.00 -0.04 2.79 2.71 1dgnA12 ASN 41 HD21 0.01 -0.22 -0.29 -0.04 7.03 6.49 1dgnA12 ASN 41 HD22 0.00 -0.09 0.00 -0.04 7.74 7.62 1dgnA12 LYS 42 H 0.01 0.36 -0.10 -0.55 8.42 8.14 1dgnA12 LYS 42 HA 0.01 0.03 0.35 -0.75 4.32 3.95 1dgnA12 LYS 42 HB2 0.01 -0.00 0.21 -0.04 1.87 2.04 1dgnA12 LYS 42 HB3 0.01 -0.04 0.06 -0.04 1.79 1.79 1dgnA12 LYS 42 HG2 0.01 -0.00 0.03 -0.04 1.46 1.45 1dgnA12 LYS 42 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.38 1dgnA12 LYS 42 HD2 0.01 -0.03 -0.28 -0.04 1.69 1.35 1dgnA12 LYS 42 HD3 0.01 0.03 0.06 -0.04 1.68 1.74 1dgnA12 LYS 42 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1dgnA12 LYS 42 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1dgnA12 VAL 43 H 0.02 0.33 -0.27 -0.55 8.24 7.76 1dgnA12 VAL 43 HA 0.02 0.04 0.49 -0.75 4.13 3.94 1dgnA12 VAL 43 HB 0.03 0.06 0.07 -0.04 2.12 2.24 1dgnA12 VAL 43 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.94 1dgnA12 VAL 43 HG23 0.03 0.01 -0.07 -0.04 0.95 0.89 1dgnA12 ARG 44 H 0.02 0.51 0.02 -0.55 8.46 8.45 1dgnA12 ARG 44 HA 0.01 -0.03 0.36 -0.75 4.34 3.94 1dgnA12 ARG 44 HB2 0.01 -0.00 0.12 -0.04 1.90 1.99 1dgnA12 ARG 44 HB3 0.01 0.04 0.08 -0.04 1.80 1.89 1dgnA12 ARG 44 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.60 1dgnA12 ARG 44 HG3 0.01 0.03 -0.04 -0.04 1.67 1.62 1dgnA12 ARG 44 HD2 0.01 0.01 0.16 -0.04 3.22 3.35 1dgnA12 ARG 44 HD3 0.01 -0.03 0.07 -0.04 3.22 3.22 1dgnA12 ASP 45 H 0.01 0.18 -1.23 -0.55 8.40 6.82 1dgnA12 ASP 45 HA 0.01 -0.01 0.36 -0.75 4.63 4.23 1dgnA12 ASP 45 HB2 0.01 0.08 0.04 -0.04 2.71 2.79 1dgnA12 ASP 45 HB3 0.01 0.18 -0.02 -0.04 2.70 2.83 1dgnA12 GLU 46 H 0.01 0.37 -0.67 -0.55 8.60 7.76 1dgnA12 GLU 46 HA 0.01 -0.13 0.33 -0.75 4.29 3.75 1dgnA12 GLU 46 HB2 0.01 -0.05 -0.04 -0.04 2.09 1.97 1dgnA12 GLU 46 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 1dgnA12 GLU 46 HG2 0.01 -0.09 -0.07 -0.04 2.34 2.15 1dgnA12 GLU 46 HG3 0.01 0.22 -0.38 -0.04 2.34 2.15 1dgnA12 ASN 47 H 0.01 0.02 0.01 -0.55 8.53 8.03 1dgnA12 ASN 47 HA 0.01 0.19 0.52 -0.75 4.76 4.72 1dgnA12 ASN 47 HB2 0.02 -0.19 0.02 -0.04 2.88 2.69 1dgnA12 ASN 47 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.73 1dgnA12 ASN 47 HD21 0.02 -0.07 -0.12 -0.04 7.03 6.82 1dgnA12 ASN 47 HD22 0.02 0.07 -0.05 -0.04 7.74 7.73 1dgnA12 ASP 48 H 0.01 0.04 0.01 -0.55 8.40 7.92 1dgnA12 ASP 48 HA 0.01 0.19 0.43 -0.75 4.63 4.51 1dgnA12 ASP 48 HB2 0.01 0.18 -0.23 -0.04 2.71 2.63 1dgnA12 ASP 48 HB3 0.01 -0.07 0.08 -0.04 2.70 2.69 1dgnA12 THR 49 H 0.01 0.15 0.14 -0.55 8.28 8.03 1dgnA12 THR 49 HA 0.01 0.13 0.42 -0.75 4.39 4.19 1dgnA12 THR 49 HB 0.02 -0.04 0.07 -0.04 4.32 4.33 1dgnA12 THR 49 HG23 0.01 0.00 0.14 -0.04 1.22 1.33 1dgnA12 VAL 50 H 0.01 0.19 0.21 -0.55 8.24 8.10 1dgnA12 VAL 50 HA 0.00 0.07 0.42 -0.75 4.13 3.87 1dgnA12 VAL 50 HB -0.00 -0.00 0.17 -0.04 2.12 2.24 1dgnA12 VAL 50 HG13 -0.04 0.09 -0.10 -0.04 0.97 0.88 1dgnA12 VAL 50 HG23 -0.01 -0.01 0.14 -0.04 0.95 1.03 1dgnA12 MET 51 H 0.02 0.07 -0.24 -0.55 8.47 7.78 1dgnA12 MET 51 HA 0.04 0.15 0.33 -0.75 4.52 4.28 1dgnA12 MET 51 HB2 0.04 -0.05 -0.02 -0.04 2.15 2.09 1dgnA12 MET 51 HB3 0.08 0.06 -0.02 -0.04 2.03 2.12 1dgnA12 MET 51 HG2 0.08 0.05 0.01 -0.04 2.63 2.72 1dgnA12 MET 51 HG3 0.16 0.09 0.02 -0.04 2.56 2.79 1dgnA12 MET 51 HE3 0.03 0.04 0.02 -0.04 2.10 2.14 1dgnA12 ASP 52 H 0.02 0.42 -0.48 -0.55 8.40 7.82 1dgnA12 ASP 52 HA 0.02 0.10 0.58 -0.75 4.63 4.58 1dgnA12 ASP 52 HB2 0.02 -0.03 -0.03 -0.04 2.71 2.62 1dgnA12 ASP 52 HB3 0.02 0.03 -0.01 -0.04 2.70 2.69 1dgnA12 LYS 53 H 0.02 0.44 0.01 -0.55 8.42 8.33 1dgnA12 LYS 53 HA 0.03 0.03 0.43 -0.75 4.32 4.06 1dgnA12 LYS 53 HB2 0.02 -0.01 0.09 -0.04 1.87 1.92 1dgnA12 LYS 53 HB3 0.03 -0.00 0.06 -0.04 1.79 1.84 1dgnA12 LYS 53 HG2 0.02 -0.13 0.07 -0.04 1.46 1.37 1dgnA12 LYS 53 HG3 0.02 0.23 -0.10 -0.04 1.46 1.57 1dgnA12 LYS 53 HD2 0.01 -0.08 0.01 -0.04 1.69 1.59 1dgnA12 LYS 53 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1dgnA12 LYS 53 HE2 0.01 0.03 -0.02 -0.04 2.99 2.98 1dgnA12 LYS 53 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1dgnA12 ALA 54 H 0.03 0.66 -0.34 -0.55 8.40 8.21 1dgnA12 ALA 54 HA 0.16 0.01 0.53 -0.75 4.34 4.28 1dgnA12 ALA 54 HB3 0.02 0.02 0.01 -0.04 1.41 1.41 1dgnA12 ARG 55 H 0.03 0.39 -0.10 -0.55 8.46 8.23 1dgnA12 ARG 55 HA 0.03 0.01 0.34 -0.75 4.34 3.96 1dgnA12 ARG 55 HB2 0.01 0.18 0.23 -0.04 1.90 2.29 1dgnA12 ARG 55 HB3 0.02 0.06 0.16 -0.04 1.80 1.99 1dgnA12 ARG 55 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 1dgnA12 ARG 55 HG3 0.01 -0.03 -0.13 -0.04 1.67 1.48 1dgnA12 ARG 55 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1dgnA12 ARG 55 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.18 1dgnA12 VAL 56 H 0.04 0.38 -0.39 -0.55 8.24 7.71 1dgnA12 VAL 56 HA 0.01 0.06 0.47 -0.75 4.13 3.91 1dgnA12 VAL 56 HB 0.02 -0.03 -0.10 -0.04 2.12 1.98 1dgnA12 VAL 56 HG13 0.02 0.03 -0.03 -0.04 0.97 0.95 1dgnA12 VAL 56 HG23 0.04 0.06 -0.01 -0.04 0.95 0.99 1dgnA12 LEU 57 H 0.07 0.34 -0.15 -0.55 8.37 8.08 1dgnA12 LEU 57 HA 0.06 -0.01 0.36 -0.75 4.35 4.00 1dgnA12 LEU 57 HB2 0.11 0.12 0.19 -0.04 1.64 2.02 1dgnA12 LEU 57 HB3 0.20 0.01 0.24 -0.04 1.64 2.05 1dgnA12 LEU 57 HG 0.26 -0.02 -0.23 -0.04 1.64 1.61 1dgnA12 LEU 57 HD13 0.11 -0.02 -0.02 -0.04 0.93 0.96 1dgnA12 LEU 57 HD23 0.20 -0.01 -0.03 -0.04 0.89 1.01 1dgnA12 ILE 58 H 0.11 0.68 -0.10 -0.55 8.25 8.39 1dgnA12 ILE 58 HA -0.29 -0.03 0.33 -0.75 4.18 3.44 1dgnA12 ILE 58 HB 0.02 -0.02 -0.02 -0.04 1.89 1.83 1dgnA12 ILE 58 HG12 -0.23 -0.04 -0.18 -0.04 1.49 1.00 1dgnA12 ILE 58 HG13 -0.61 -0.06 -0.02 -0.04 1.21 0.48 1dgnA12 ILE 58 HG23 0.02 0.08 -0.14 -0.04 0.93 0.86 1dgnA12 ILE 58 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.60 1dgnA12 ASP 59 H -0.02 0.30 -0.56 -0.55 8.40 7.57 1dgnA12 ASP 59 HA -0.06 -0.03 0.38 -0.75 4.63 4.17 1dgnA12 ASP 59 HB2 -0.02 0.17 0.16 -0.04 2.71 2.99 1dgnA12 ASP 59 HB3 -0.01 0.08 0.21 -0.04 2.70 2.93 1dgnA12 LEU 60 H -0.02 0.73 -0.03 -0.55 8.37 8.50 1dgnA12 LEU 60 HA -0.02 0.02 0.33 -0.75 4.35 3.92 1dgnA12 LEU 60 HB2 0.00 0.11 0.06 -0.04 1.64 1.77 1dgnA12 LEU 60 HB3 -0.00 -0.09 -0.02 -0.04 1.64 1.49 1dgnA12 LEU 60 HG 0.00 0.17 0.04 -0.04 1.64 1.81 1dgnA12 LEU 60 HD13 0.02 -0.04 -0.14 -0.04 0.93 0.73 1dgnA12 LEU 60 HD23 0.00 -0.03 0.00 -0.04 0.89 0.82 1dgnA12 VAL 61 H -0.08 0.36 -0.46 -0.55 8.24 7.51 1dgnA12 VAL 61 HA -0.05 0.03 0.29 -0.75 4.13 3.65 1dgnA12 VAL 61 HB -0.34 0.12 0.11 -0.04 2.12 1.96 1dgnA12 VAL 61 HG13 -0.26 -0.02 -0.25 -0.04 0.97 0.40 1dgnA12 VAL 61 HG23 -0.08 0.07 -0.04 -0.04 0.95 0.86 1dgnA12 THR 62 H -0.17 0.41 -0.04 -0.55 8.28 7.93 1dgnA12 THR 62 HA -0.10 -0.01 0.30 -0.75 4.39 3.83 1dgnA12 THR 62 HB -0.09 0.14 0.00 -0.04 4.32 4.33 1dgnA12 THR 62 HG23 -0.07 -0.03 0.03 -0.04 1.22 1.10 1dgnA12 GLY 63 H -0.06 0.28 -0.93 -0.55 8.43 7.17 1dgnA12 GLY 63 HA2 -0.03 -0.01 0.46 -0.51 4.01 3.92 1dgnA12 GLY 63 HA3 -0.03 0.00 0.30 -0.51 4.01 3.77 1dgnA12 LYS 64 H -0.04 0.31 -0.82 -0.55 8.42 7.32 1dgnA12 LYS 64 HA -0.01 0.08 0.72 -0.75 4.32 4.35 1dgnA12 LYS 64 HB2 -0.01 0.03 0.17 -0.04 1.87 2.01 1dgnA12 LYS 64 HB3 -0.01 -0.03 0.19 -0.04 1.79 1.90 1dgnA12 LYS 64 HG2 -0.02 0.15 -0.43 -0.04 1.46 1.12 1dgnA12 LYS 64 HG3 -0.00 -0.11 -0.12 -0.04 1.46 1.18 1dgnA12 LYS 64 HD2 -0.00 0.01 0.07 -0.04 1.69 1.73 1dgnA12 LYS 64 HD3 -0.01 0.20 0.10 -0.04 1.68 1.93 1dgnA12 LYS 64 HE2 -0.00 -0.06 0.04 -0.04 2.99 2.92 1dgnA12 LYS 64 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.93 1dgnA12 GLY 65 H -0.03 0.20 -0.06 -0.55 8.43 7.99 1dgnA12 GLY 65 HA2 -0.02 0.08 0.43 -0.51 4.01 3.98 1dgnA12 GLY 65 HA3 -0.02 0.05 0.49 -0.51 4.01 4.02 1dgnA12 PRO 66 HA -0.04 0.04 0.53 -0.51 4.44 4.45 1dgnA12 PRO 66 HB2 -0.02 0.02 0.09 -0.04 2.28 2.32 1dgnA12 PRO 66 HB3 -0.03 0.08 0.14 -0.04 2.02 2.17 1dgnA12 PRO 66 HG2 -0.02 0.05 0.03 -0.04 2.03 2.06 1dgnA12 PRO 66 HG3 -0.02 0.11 0.10 -0.04 2.03 2.18 1dgnA12 PRO 66 HD2 -0.02 0.13 0.26 -0.04 3.68 4.02 1dgnA12 PRO 66 HD3 -0.02 0.18 0.23 -0.04 3.65 4.00 1dgnA12 LYS 67 H -0.02 0.18 -0.31 -0.55 8.42 7.73 1dgnA12 LYS 67 HA -0.01 0.05 0.39 -0.75 4.32 4.01 1dgnA12 LYS 67 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.93 1dgnA12 LYS 67 HB3 -0.00 0.14 0.00 -0.04 1.79 1.89 1dgnA12 LYS 67 HG2 0.00 -0.00 0.03 -0.04 1.46 1.45 1dgnA12 LYS 67 HG3 -0.00 -0.02 0.08 -0.04 1.46 1.48 1dgnA12 LYS 67 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1dgnA12 LYS 67 HD3 0.00 0.06 -0.00 -0.04 1.68 1.70 1dgnA12 LYS 67 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1dgnA12 LYS 67 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1dgnA12 SER 68 H -0.02 0.33 -0.51 -0.55 8.46 7.72 1dgnA12 SER 68 HA 0.02 0.09 0.51 -0.75 4.49 4.37 1dgnA12 SER 68 HB2 -0.00 0.22 0.04 -0.04 3.95 4.16 1dgnA12 SER 68 HB3 -0.03 0.04 -0.10 -0.04 3.93 3.79 1dgnA12 CYS 69 H -0.03 0.21 -0.21 -0.55 8.50 7.91 1dgnA12 CYS 69 HA -0.05 -0.01 0.33 -0.75 4.58 4.10 1dgnA12 CYS 69 HB2 -0.06 -0.10 0.08 -0.04 2.97 2.84 1dgnA12 CYS 69 HB3 -0.07 -0.00 0.17 -0.04 2.97 3.02 1dgnA12 CYS 70 H -0.01 0.32 -0.33 -0.55 8.50 7.93 1dgnA12 CYS 70 HA -0.01 0.04 0.37 -0.75 4.58 4.22 1dgnA12 CYS 70 HB2 -0.02 0.11 0.11 -0.04 2.97 3.12 1dgnA12 CYS 70 HB3 -0.03 0.02 0.01 -0.04 2.97 2.92 1dgnA12 LYS 71 H -0.02 0.28 -0.10 -0.55 8.42 8.02 1dgnA12 LYS 71 HA -0.30 0.02 0.42 -0.75 4.32 3.70 1dgnA12 LYS 71 HB2 0.04 0.07 0.06 -0.04 1.87 2.01 1dgnA12 LYS 71 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 1dgnA12 LYS 71 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.42 1dgnA12 LYS 71 HG3 -0.01 0.12 0.15 -0.04 1.46 1.68 1dgnA12 LYS 71 HD2 0.07 -0.01 0.04 -0.04 1.69 1.75 1dgnA12 LYS 71 HD3 0.08 -0.01 0.03 -0.04 1.68 1.75 1dgnA12 LYS 71 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 1dgnA12 LYS 71 HE3 0.02 0.05 0.01 -0.04 2.99 3.03 1dgnA12 PHE 72 H 0.09 0.51 -0.42 -0.55 8.34 7.97 1dgnA12 PHE 72 HA 0.01 0.01 0.39 -0.75 4.62 4.28 1dgnA12 PHE 72 HB2 -0.06 0.02 -0.05 -0.04 3.15 3.02 1dgnA12 PHE 72 HB3 -0.09 0.06 0.14 -0.04 3.06 3.13 1dgnA12 PHE 72 HD2 -0.10 0.04 -0.17 -0.04 7.28 7.00 1dgnA12 PHE 72 HE2 -0.32 -0.01 -0.14 -0.04 7.38 6.87 1dgnA12 PHE 72 HZ -1.70 -0.02 -0.12 -0.04 7.32 5.44 1dgnA12 ILE 73 H 0.14 0.74 0.06 -0.55 8.25 8.64 1dgnA12 ILE 73 HA 0.03 -0.02 0.39 -0.75 4.18 3.82 1dgnA12 ILE 73 HB 0.01 0.09 0.13 -0.04 1.89 2.09 1dgnA12 ILE 73 HG12 0.12 -0.07 0.05 -0.04 1.49 1.56 1dgnA12 ILE 73 HG13 0.17 0.09 0.13 -0.04 1.21 1.56 1dgnA12 ILE 73 HG23 0.03 -0.02 0.02 -0.04 0.93 0.91 1dgnA12 ILE 73 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.81 1dgnA12 LYS 74 H -0.14 0.40 -0.38 -0.55 8.42 7.75 1dgnA12 LYS 74 HA -0.08 0.05 0.46 -0.75 4.32 4.00 1dgnA12 LYS 74 HB2 -0.37 0.07 0.17 -0.04 1.87 1.70 1dgnA12 LYS 74 HB3 -0.16 -0.02 -0.00 -0.04 1.79 1.57 1dgnA12 LYS 74 HG2 -0.09 -0.03 0.00 -0.04 1.46 1.30 1dgnA12 LYS 74 HG3 -0.10 0.17 0.05 -0.04 1.46 1.54 1dgnA12 LYS 74 HD2 -0.13 -0.04 -0.17 -0.04 1.69 1.30 1dgnA12 LYS 74 HD3 -0.11 -0.01 -0.03 -0.04 1.68 1.49 1dgnA12 LYS 74 HE2 -0.07 -0.00 -0.03 -0.04 2.99 2.84 1dgnA12 LYS 74 HE3 -0.07 -0.01 -0.05 -0.04 2.99 2.82 1dgnA12 HIS 75 H -0.46 0.63 0.04 -0.55 8.41 8.08 1dgnA12 HIS 75 HA -0.06 0.01 0.38 -0.75 4.63 4.20 1dgnA12 HIS 75 HB2 -0.15 0.06 0.11 -0.04 3.26 3.23 1dgnA12 HIS 75 HB3 -0.08 -0.03 0.08 -0.04 3.20 3.13 1dgnA12 HIS 75 HD2 -0.02 -0.10 -0.17 -0.04 6.97 6.64 1dgnA12 HIS 75 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.68 1dgnA12 LEU 76 H -0.15 0.40 -0.58 -0.55 8.37 7.50 1dgnA12 LEU 76 HA -0.07 -0.02 0.44 -0.75 4.35 3.94 1dgnA12 LEU 76 HB2 -0.40 0.02 0.03 -0.04 1.64 1.24 1dgnA12 LEU 76 HB3 -0.13 0.18 0.06 -0.04 1.64 1.70 1dgnA12 LEU 76 HG 0.03 0.03 -0.16 -0.04 1.64 1.49 1dgnA12 LEU 76 HD13 0.09 -0.03 -0.02 -0.04 0.93 0.93 1dgnA12 LEU 76 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.89 1dgnA12 CYS 77 H -0.04 0.43 -0.22 -0.55 8.50 8.12 1dgnA12 CYS 77 HA 0.00 0.03 0.36 -0.75 4.58 4.22 1dgnA12 CYS 77 HB2 -0.02 0.14 0.20 -0.04 2.97 3.25 1dgnA12 CYS 77 HB3 -0.00 -0.06 -0.01 -0.04 2.97 2.85 1dgnA12 GLU 78 H -0.00 0.37 -0.20 -0.55 8.60 8.22 1dgnA12 GLU 78 HA 0.00 0.06 0.42 -0.75 4.29 4.02 1dgnA12 GLU 78 HB2 0.01 -0.03 0.01 -0.04 2.09 2.04 1dgnA12 GLU 78 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 1dgnA12 GLU 78 HG2 0.04 0.07 0.05 -0.04 2.34 2.46 1dgnA12 GLU 78 HG3 0.02 0.19 0.00 -0.04 2.34 2.52 1dgnA12 GLU 79 H -0.00 0.21 -0.47 -0.55 8.60 7.79 1dgnA12 GLU 79 HA -0.00 0.05 0.56 -0.75 4.29 4.14 1dgnA12 GLU 79 HB2 -0.01 0.03 0.15 -0.04 2.09 2.22 1dgnA12 GLU 79 HB3 -0.01 -0.17 0.03 -0.04 1.99 1.81 1dgnA12 GLU 79 HG2 -0.00 0.10 0.02 -0.04 2.34 2.41 1dgnA12 GLU 79 HG3 -0.02 -0.05 -0.10 -0.04 2.34 2.13 1dgnA12 ASP 80 H 0.00 0.67 -0.15 -0.55 8.40 8.37 1dgnA12 ASP 80 HA 0.00 0.11 0.67 -0.75 4.63 4.66 1dgnA12 ASP 80 HB2 0.00 0.01 -0.10 -0.04 2.71 2.59 1dgnA12 ASP 80 HB3 0.02 0.01 0.11 -0.04 2.70 2.80 1dgnA12 PRO 81 HA 0.02 0.20 0.55 -0.51 4.44 4.70 1dgnA12 PRO 81 HB2 0.01 0.02 -0.02 -0.04 2.28 2.26 1dgnA12 PRO 81 HB3 0.01 0.13 0.06 -0.04 2.02 2.18 1dgnA12 PRO 81 HG2 0.01 -0.02 0.06 -0.04 2.03 2.03 1dgnA12 PRO 81 HG3 0.01 0.09 0.04 -0.04 2.03 2.13 1dgnA12 PRO 81 HD2 0.00 0.00 0.20 -0.04 3.68 3.85 1dgnA12 PRO 81 HD3 0.00 0.27 0.02 -0.04 3.65 3.90 1dgnA12 GLN 82 H 0.01 0.14 -0.04 -0.55 8.47 8.04 1dgnA12 GLN 82 HA 0.01 0.13 0.38 -0.75 4.36 4.14 1dgnA12 GLN 82 HB2 0.01 0.05 0.11 -0.04 2.15 2.27 1dgnA12 GLN 82 HB3 0.01 -0.09 0.12 -0.04 2.02 2.02 1dgnA12 GLN 82 HG2 0.01 0.02 -0.21 -0.04 2.40 2.18 1dgnA12 GLN 82 HG3 0.01 0.03 -0.01 -0.04 2.39 2.38 1dgnA12 GLN 82 HE21 0.01 0.02 -0.01 -0.04 6.97 6.94 1dgnA12 GLN 82 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 1dgnA12 LEU 83 H 0.02 0.08 -0.13 -0.55 8.37 7.79 1dgnA12 LEU 83 HA 0.03 0.12 0.37 -0.75 4.35 4.12 1dgnA12 LEU 83 HB2 0.01 0.08 -0.02 -0.04 1.64 1.66 1dgnA12 LEU 83 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 1dgnA12 LEU 83 HG 0.12 0.02 -0.37 -0.04 1.64 1.37 1dgnA12 LEU 83 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.81 1dgnA12 LEU 83 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.70 1dgnA12 ALA 84 H 0.04 0.30 -0.27 -0.55 8.40 7.92 1dgnA12 ALA 84 HA 0.06 -0.07 0.22 -0.75 4.34 3.80 1dgnA12 ALA 84 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 1dgnA12 SER 85 H 0.03 0.17 -1.26 -0.55 8.46 6.85 1dgnA12 SER 85 HA 0.03 0.01 0.33 -0.75 4.49 4.11 1dgnA12 SER 85 HB2 0.02 0.16 0.23 -0.04 3.95 4.31 1dgnA12 SER 85 HB3 0.02 0.01 0.10 -0.04 3.93 4.03 1dgnA12 LYS 86 H 0.04 0.63 -0.16 -0.55 8.42 8.38 1dgnA12 LYS 86 HA 0.03 0.11 0.53 -0.75 4.32 4.24 1dgnA12 LYS 86 HB2 0.05 0.05 0.08 -0.04 1.87 2.02 1dgnA12 LYS 86 HB3 0.04 -0.06 -0.01 -0.04 1.79 1.72 1dgnA12 LYS 86 HG2 0.03 -0.01 -0.00 -0.04 1.46 1.44 1dgnA12 LYS 86 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 1dgnA12 LYS 86 HD2 0.04 0.01 0.00 -0.04 1.69 1.70 1dgnA12 LYS 86 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.61 1dgnA12 LYS 86 HE2 0.02 0.01 -0.02 -0.04 2.99 2.97 1dgnA12 LYS 86 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1dgnA12 MET 87 H 0.06 0.22 -0.19 -0.55 8.47 8.01 1dgnA12 MET 87 HA 0.06 0.06 0.55 -0.75 4.52 4.42 1dgnA12 MET 87 HB2 0.08 0.05 0.02 -0.04 2.15 2.26 1dgnA12 MET 87 HB3 0.09 -0.07 0.11 -0.04 2.03 2.12 1dgnA12 MET 87 HG2 0.11 -0.02 -0.12 -0.04 2.63 2.56 1dgnA12 MET 87 HG3 0.11 0.10 -0.14 -0.04 2.56 2.59 1dgnA12 MET 87 HE3 0.13 -0.01 -0.06 -0.04 2.10 2.12 1dgnA12 GLY 88 H 0.04 0.18 -0.95 -0.55 8.43 7.16 1dgnA12 GLY 88 HA2 0.05 0.04 0.64 -0.51 4.01 4.23 1dgnA12 GLY 88 HA3 0.05 0.07 0.29 -0.51 4.01 3.92 1dgnA12 LEU 89 H 0.05 0.21 -0.62 -0.55 8.37 7.46 1dgnA12 LEU 89 HA 0.03 0.07 0.28 -0.75 4.35 3.97 1dgnA12 LEU 89 HB2 0.05 -0.02 -0.07 -0.04 1.64 1.56 1dgnA12 LEU 89 HB3 0.03 0.00 0.04 -0.04 1.64 1.67 1dgnA12 LEU 89 HG 0.03 -0.05 -0.00 -0.04 1.64 1.57 1dgnA12 LEU 89 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 1dgnA12 LEU 89 HD23 0.04 0.01 -0.04 -0.04 0.89 0.85 1dgnA12 HIS 90 H 0.13 -0.03 -0.85 -0.55 8.41 7.12 1dgnA12 HIS 90 HA 0.00 0.04 0.22 -0.75 4.63 4.14 1dgnA12 HIS 90 HB2 0.00 -0.06 -0.02 -0.04 3.26 3.15 1dgnA12 HIS 90 HB3 0.00 0.05 -0.01 -0.04 3.20 3.20 1dgnA12 HIS 90 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1dgnA12 HIS 90 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69