============================================================================= 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 -5.013 1.633 -3.529 -99.200 -91.000 HIS 14 0.900 -10.514 9.352 0.249 -99.200 -91.000 PHE 71 1.000 -0.316 -0.531 -4.141 -99.200 -91.000 HIS 74 0.900 2.210 -6.609 -9.327 -99.200 -91.000 HIS 89 0.900 9.141 5.960 -17.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgnA17 ALA 2 HA -0.01 -0.10 0.18 -0.75 4.34 3.65 1dgnA17 ALA 2 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.42 1dgnA17 ASP 3 H -0.01 0.14 -0.06 -0.55 8.40 7.92 1dgnA17 ASP 3 HA -0.01 0.03 0.52 -0.75 4.63 4.42 1dgnA17 ASP 3 HB2 -0.02 -0.08 0.11 -0.04 2.71 2.67 1dgnA17 ASP 3 HB3 -0.01 0.19 -0.01 -0.04 2.70 2.82 1dgnA17 GLN 4 H -0.02 0.21 -0.04 -0.55 8.47 8.08 1dgnA17 GLN 4 HA -0.04 0.15 0.62 -0.75 4.36 4.34 1dgnA17 GLN 4 HB2 -0.02 0.03 0.11 -0.04 2.15 2.23 1dgnA17 GLN 4 HB3 -0.03 -0.02 0.15 -0.04 2.02 2.09 1dgnA17 GLN 4 HG2 -0.02 0.26 -0.11 -0.04 2.40 2.48 1dgnA17 GLN 4 HG3 -0.02 -0.18 -0.47 -0.04 2.39 1.68 1dgnA17 GLN 4 HE21 -0.02 0.06 -0.00 -0.04 6.97 6.97 1dgnA17 GLN 4 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.65 1dgnA17 LEU 5 H -0.03 0.21 0.01 -0.55 8.37 8.01 1dgnA17 LEU 5 HA -0.01 0.15 0.35 -0.75 4.35 4.08 1dgnA17 LEU 5 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 1dgnA17 LEU 5 HB3 -0.04 -0.09 0.12 -0.04 1.64 1.58 1dgnA17 LEU 5 HG 0.01 0.04 -0.06 -0.04 1.64 1.59 1dgnA17 LEU 5 HD13 0.02 0.03 -0.01 -0.04 0.93 0.93 1dgnA17 LEU 5 HD23 0.00 0.00 -0.25 -0.04 0.89 0.60 1dgnA17 LEU 6 H -0.10 0.12 -0.06 -0.55 8.37 7.79 1dgnA17 LEU 6 HA -0.12 0.07 0.20 -0.75 4.35 3.74 1dgnA17 LEU 6 HB2 -0.16 -0.02 -0.00 -0.04 1.64 1.42 1dgnA17 LEU 6 HB3 -0.22 0.08 -0.08 -0.04 1.64 1.38 1dgnA17 LEU 6 HG -0.46 0.08 -0.01 -0.04 1.64 1.21 1dgnA17 LEU 6 HD13 -0.62 0.00 -0.04 -0.04 0.93 0.23 1dgnA17 LEU 6 HD23 -0.20 -0.03 0.04 -0.04 0.89 0.66 1dgnA17 ARG 7 H -0.06 0.01 -0.66 -0.55 8.46 7.21 1dgnA17 ARG 7 HA -0.03 0.06 0.40 -0.75 4.34 4.02 1dgnA17 ARG 7 HB2 -0.04 -0.02 0.08 -0.04 1.90 1.88 1dgnA17 ARG 7 HB3 -0.02 0.14 0.17 -0.04 1.80 2.05 1dgnA17 ARG 7 HG2 -0.01 0.01 -0.16 -0.04 1.67 1.48 1dgnA17 ARG 7 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.62 1dgnA17 ARG 7 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1dgnA17 ARG 7 HD3 -0.02 0.00 0.02 -0.04 3.22 3.18 1dgnA17 LYS 8 H -0.01 0.52 0.09 -0.55 8.42 8.46 1dgnA17 LYS 8 HA 0.01 0.04 0.46 -0.75 4.32 4.08 1dgnA17 LYS 8 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 1dgnA17 LYS 8 HB3 0.01 -0.01 0.18 -0.04 1.79 1.93 1dgnA17 LYS 8 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 1dgnA17 LYS 8 HG3 -0.01 0.06 0.12 -0.04 1.46 1.59 1dgnA17 LYS 8 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 1dgnA17 LYS 8 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1dgnA17 LYS 8 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1dgnA17 LYS 8 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1dgnA17 LYS 9 H -0.00 0.16 -1.37 -0.55 8.42 6.65 1dgnA17 LYS 9 HA 0.05 0.09 0.69 -0.75 4.32 4.39 1dgnA17 LYS 9 HB2 0.01 0.02 -0.22 -0.04 1.87 1.63 1dgnA17 LYS 9 HB3 0.07 -0.14 0.07 -0.04 1.79 1.74 1dgnA17 LYS 9 HG2 0.01 0.04 -0.48 -0.04 1.46 0.99 1dgnA17 LYS 9 HG3 0.03 -0.09 -0.17 -0.04 1.46 1.18 1dgnA17 LYS 9 HD2 0.05 -0.10 -0.02 -0.04 1.69 1.58 1dgnA17 LYS 9 HD3 0.03 0.25 0.05 -0.04 1.68 1.97 1dgnA17 LYS 9 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.91 1dgnA17 LYS 9 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 1dgnA17 ARG 10 H 0.01 0.45 0.11 -0.55 8.46 8.48 1dgnA17 ARG 10 HA 0.03 -0.02 0.47 -0.75 4.34 4.06 1dgnA17 ARG 10 HB2 -0.02 0.09 0.21 -0.04 1.90 2.14 1dgnA17 ARG 10 HB3 0.00 0.01 0.14 -0.04 1.80 1.90 1dgnA17 ARG 10 HG2 -0.01 -0.04 -0.09 -0.04 1.67 1.48 1dgnA17 ARG 10 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 1dgnA17 ARG 10 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 1dgnA17 ARG 10 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1dgnA17 ARG 11 H 0.04 0.17 -0.21 -0.55 8.46 7.91 1dgnA17 ARG 11 HA -0.02 0.09 0.42 -0.75 4.34 4.08 1dgnA17 ARG 11 HB2 0.19 0.04 -0.01 -0.04 1.90 2.08 1dgnA17 ARG 11 HB3 0.10 0.02 0.03 -0.04 1.80 1.92 1dgnA17 ARG 11 HG2 0.05 -0.03 -0.07 -0.04 1.67 1.59 1dgnA17 ARG 11 HG3 0.08 0.03 -0.16 -0.04 1.67 1.59 1dgnA17 ARG 11 HD2 0.07 0.01 -0.05 -0.04 3.22 3.20 1dgnA17 ARG 11 HD3 0.05 -0.00 -0.02 -0.04 3.22 3.20 1dgnA17 ILE 12 H 0.08 0.09 -0.56 -0.55 8.25 7.31 1dgnA17 ILE 12 HA 0.11 0.16 0.43 -0.75 4.18 4.12 1dgnA17 ILE 12 HB 0.10 0.06 0.14 -0.04 1.89 2.15 1dgnA17 ILE 12 HG12 0.07 0.04 -0.04 -0.04 1.49 1.52 1dgnA17 ILE 12 HG13 0.07 -0.08 -0.07 -0.04 1.21 1.09 1dgnA17 ILE 12 HG23 0.09 0.01 -0.18 -0.04 0.93 0.81 1dgnA17 ILE 12 HD13 0.05 0.02 0.01 -0.04 0.88 0.92 1dgnA17 PHE 13 H 0.21 0.44 0.04 -0.55 8.34 8.48 1dgnA17 PHE 13 HA 0.05 -0.02 0.25 -0.75 4.62 4.15 1dgnA17 PHE 13 HB2 0.11 0.01 0.04 -0.04 3.15 3.27 1dgnA17 PHE 13 HB3 0.04 0.07 0.05 -0.04 3.06 3.18 1dgnA17 PHE 13 HD2 0.10 0.03 -0.17 -0.04 7.28 7.20 1dgnA17 PHE 13 HE2 0.06 0.00 -0.08 -0.04 7.38 7.31 1dgnA17 PHE 13 HZ 0.14 -0.01 -0.10 -0.04 7.32 7.31 1dgnA17 ILE 14 H 0.13 0.31 -0.47 -0.55 8.25 7.67 1dgnA17 ILE 14 HA -0.09 -0.06 0.34 -0.75 4.18 3.62 1dgnA17 ILE 14 HB -0.02 0.07 0.06 -0.04 1.89 1.96 1dgnA17 ILE 14 HG12 -0.17 -0.05 -0.10 -0.04 1.49 1.13 1dgnA17 ILE 14 HG13 -0.03 -0.15 -0.03 -0.04 1.21 0.96 1dgnA17 ILE 14 HG23 -0.66 -0.01 -0.05 -0.04 0.93 0.17 1dgnA17 ILE 14 HD13 -0.14 0.03 0.01 -0.04 0.88 0.74 1dgnA17 HIS 15 H -0.14 0.31 -0.39 -0.55 8.41 7.65 1dgnA17 HIS 15 HA -0.02 -0.00 0.54 -0.75 4.63 4.38 1dgnA17 HIS 15 HB2 0.01 0.21 0.28 -0.04 3.26 3.72 1dgnA17 HIS 15 HB3 -0.00 -0.09 0.20 -0.04 3.20 3.27 1dgnA17 HIS 15 HD2 -0.00 -0.04 -0.05 -0.04 6.97 6.84 1dgnA17 HIS 15 HE1 0.02 -0.06 0.03 -0.04 7.75 7.69 1dgnA17 SER 16 H -0.09 0.36 -0.63 -0.55 8.46 7.56 1dgnA17 SER 16 HA -0.02 0.01 0.42 -0.75 4.49 4.15 1dgnA17 SER 16 HB2 -0.05 0.04 -0.23 -0.04 3.95 3.67 1dgnA17 SER 16 HB3 -0.03 -0.16 -0.08 -0.04 3.93 3.61 1dgnA17 VAL 17 H -0.33 0.68 0.13 -0.55 8.24 8.17 1dgnA17 VAL 17 HA -0.24 -0.11 0.39 -0.75 4.13 3.42 1dgnA17 VAL 17 HB -1.32 0.10 0.11 -0.04 2.12 0.97 1dgnA17 VAL 17 HG13 -0.34 0.00 0.02 -0.04 0.97 0.61 1dgnA17 VAL 17 HG23 -0.24 -0.01 -0.13 -0.04 0.95 0.53 1dgnA17 GLY 18 H -0.09 0.05 0.25 -0.55 8.43 8.09 1dgnA17 GLY 18 HA2 -0.05 0.16 0.69 -0.51 4.01 4.30 1dgnA17 GLY 18 HA3 -0.04 0.00 0.43 -0.51 4.01 3.89 1dgnA17 ALA 19 H -0.03 0.23 0.21 -0.55 8.40 8.27 1dgnA17 ALA 19 HA -0.02 0.06 0.35 -0.75 4.34 3.98 1dgnA17 ALA 19 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1dgnA17 GLY 20 H -0.02 -0.06 -0.77 -0.55 8.43 7.03 1dgnA17 GLY 20 HA2 -0.01 0.13 0.55 -0.51 4.01 4.18 1dgnA17 GLY 20 HA3 -0.01 0.07 0.28 -0.51 4.01 3.84 1dgnA17 THR 21 H -0.02 0.07 0.07 -0.55 8.28 7.85 1dgnA17 THR 21 HA -0.01 0.10 0.34 -0.75 4.39 4.07 1dgnA17 THR 21 HB -0.05 -0.02 0.11 -0.04 4.32 4.32 1dgnA17 THR 21 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 1dgnA17 ILE 22 H -0.01 0.37 -0.58 -0.55 8.25 7.48 1dgnA17 ILE 22 HA 0.07 -0.01 0.32 -0.75 4.18 3.81 1dgnA17 ILE 22 HB 0.01 0.19 0.01 -0.04 1.89 2.06 1dgnA17 ILE 22 HG12 0.07 -0.03 -0.10 -0.04 1.49 1.39 1dgnA17 ILE 22 HG13 -0.03 0.06 -0.21 -0.04 1.21 0.99 1dgnA17 ILE 22 HG23 0.05 0.00 -0.16 -0.04 0.93 0.78 1dgnA17 ILE 22 HD13 -0.00 -0.00 -0.13 -0.04 0.88 0.71 1dgnA17 ASN 23 H 0.01 0.38 -0.05 -0.55 8.53 8.32 1dgnA17 ASN 23 HA 0.01 0.01 0.40 -0.75 4.76 4.42 1dgnA17 ASN 23 HB2 0.00 0.03 0.17 -0.04 2.88 3.04 1dgnA17 ASN 23 HB3 -0.00 0.08 0.12 -0.04 2.79 2.94 1dgnA17 ASN 23 HD21 0.00 -0.00 0.05 -0.04 7.03 7.04 1dgnA17 ASN 23 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72 1dgnA17 ALA 24 H -0.00 0.35 -0.33 -0.55 8.40 7.88 1dgnA17 ALA 24 HA -0.02 0.05 0.49 -0.75 4.34 4.11 1dgnA17 ALA 24 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1dgnA17 LEU 25 H 0.00 0.52 -0.17 -0.55 8.37 8.17 1dgnA17 LEU 25 HA -0.05 0.06 0.51 -0.75 4.35 4.11 1dgnA17 LEU 25 HB2 0.02 0.11 0.03 -0.04 1.64 1.75 1dgnA17 LEU 25 HB3 0.07 -0.02 0.17 -0.04 1.64 1.82 1dgnA17 LEU 25 HG -0.02 -0.04 -0.09 -0.04 1.64 1.44 1dgnA17 LEU 25 HD13 -0.02 -0.03 -0.25 -0.04 0.93 0.60 1dgnA17 LEU 25 HD23 -0.31 0.01 -0.07 -0.04 0.89 0.47 1dgnA17 LEU 26 H 0.03 0.73 0.15 -0.55 8.37 8.73 1dgnA17 LEU 26 HA 0.05 -0.02 0.37 -0.75 4.35 3.99 1dgnA17 LEU 26 HB2 0.03 -0.04 0.05 -0.04 1.64 1.64 1dgnA17 LEU 26 HB3 0.06 -0.02 0.09 -0.04 1.64 1.73 1dgnA17 LEU 26 HG 0.02 0.16 0.11 -0.04 1.64 1.88 1dgnA17 LEU 26 HD13 0.01 0.00 -0.19 -0.04 0.93 0.72 1dgnA17 LEU 26 HD23 0.03 -0.03 -0.12 -0.04 0.89 0.73 1dgnA17 ASP 27 H -0.01 0.28 -0.61 -0.55 8.40 7.52 1dgnA17 ASP 27 HA -0.02 0.01 0.40 -0.75 4.63 4.27 1dgnA17 ASP 27 HB2 -0.02 0.15 0.15 -0.04 2.71 2.95 1dgnA17 ASP 27 HB3 -0.04 0.09 0.09 -0.04 2.70 2.81 1dgnA17 CYS 28 H -0.08 0.38 -0.25 -0.55 8.50 8.01 1dgnA17 CYS 28 HA -0.18 0.03 0.43 -0.75 4.58 4.10 1dgnA17 CYS 28 HB2 -0.24 0.16 0.20 -0.04 2.97 3.05 1dgnA17 CYS 28 HB3 -0.28 0.04 0.11 -0.04 2.97 2.80 1dgnA17 LEU 29 H -0.02 0.46 -0.23 -0.55 8.37 8.02 1dgnA17 LEU 29 HA 0.08 0.00 0.33 -0.75 4.35 4.00 1dgnA17 LEU 29 HB2 0.04 0.22 0.13 -0.04 1.64 1.98 1dgnA17 LEU 29 HB3 0.06 -0.12 -0.00 -0.04 1.64 1.53 1dgnA17 LEU 29 HG 0.07 0.25 -0.04 -0.04 1.64 1.88 1dgnA17 LEU 29 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.93 1dgnA17 LEU 29 HD23 0.20 -0.02 -0.08 -0.04 0.89 0.95 1dgnA17 LEU 30 H -0.00 0.45 -0.23 -0.55 8.37 8.04 1dgnA17 LEU 30 HA 0.01 -0.03 0.38 -0.75 4.35 3.96 1dgnA17 LEU 30 HB2 -0.01 0.23 0.14 -0.04 1.64 1.96 1dgnA17 LEU 30 HB3 -0.00 -0.01 -0.00 -0.04 1.64 1.59 1dgnA17 LEU 30 HG 0.01 0.02 0.05 -0.04 1.64 1.68 1dgnA17 LEU 30 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 1dgnA17 LEU 30 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 1dgnA17 GLU 31 H -0.03 0.35 -0.26 -0.55 8.60 8.10 1dgnA17 GLU 31 HA -0.02 -0.01 0.36 -0.75 4.29 3.87 1dgnA17 GLU 31 HB2 -0.07 -0.01 0.17 -0.04 2.09 2.15 1dgnA17 GLU 31 HB3 -0.07 0.10 0.12 -0.04 1.99 2.09 1dgnA17 GLU 31 HG2 -0.03 -0.04 0.07 -0.04 2.34 2.30 1dgnA17 GLU 31 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.23 1dgnA17 ASP 32 H 0.01 0.38 -0.33 -0.55 8.40 7.92 1dgnA17 ASP 32 HA 0.04 0.06 0.53 -0.75 4.63 4.51 1dgnA17 ASP 32 HB2 0.07 -0.06 0.08 -0.04 2.71 2.77 1dgnA17 ASP 32 HB3 0.07 -0.05 0.10 -0.04 2.70 2.78 1dgnA17 GLU 33 H 0.02 0.33 -0.28 -0.55 8.60 8.12 1dgnA17 GLU 33 HA 0.01 0.00 0.34 -0.75 4.29 3.89 1dgnA17 GLU 33 HB2 0.01 0.11 0.19 -0.04 2.09 2.36 1dgnA17 GLU 33 HB3 0.01 -0.11 0.16 -0.04 1.99 2.00 1dgnA17 GLU 33 HG2 0.01 0.10 -0.07 -0.04 2.34 2.34 1dgnA17 GLU 33 HG3 0.01 0.11 -0.52 -0.04 2.34 1.89 1dgnA17 VAL 34 H 0.03 0.19 -0.16 -0.55 8.24 7.75 1dgnA17 VAL 34 HA 0.02 0.13 0.48 -0.75 4.13 4.01 1dgnA17 VAL 34 HB 0.04 0.04 0.00 -0.04 2.12 2.16 1dgnA17 VAL 34 HG13 0.05 0.03 0.02 -0.04 0.97 1.04 1dgnA17 VAL 34 HG23 0.02 -0.02 -0.09 -0.04 0.95 0.81 1dgnA17 ILE 35 H 0.02 0.04 -0.10 -0.55 8.25 7.66 1dgnA17 ILE 35 HA 0.01 0.10 0.58 -0.75 4.18 4.12 1dgnA17 ILE 35 HB 0.02 -0.05 -0.05 -0.04 1.89 1.77 1dgnA17 ILE 35 HG12 0.03 -0.04 -0.14 -0.04 1.49 1.30 1dgnA17 ILE 35 HG13 0.02 0.03 -0.15 -0.04 1.21 1.07 1dgnA17 ILE 35 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 1dgnA17 ILE 35 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 1dgnA17 SER 36 H 0.01 0.06 0.17 -0.55 8.46 8.15 1dgnA17 SER 36 HA 0.01 0.31 0.67 -0.75 4.49 4.72 1dgnA17 SER 36 HB2 0.00 0.19 0.09 -0.04 3.95 4.20 1dgnA17 SER 36 HB3 0.00 -0.18 0.12 -0.04 3.93 3.83 1dgnA17 GLN 37 H 0.00 0.28 0.16 -0.55 8.47 8.36 1dgnA17 GLN 37 HA 0.01 0.12 0.36 -0.75 4.36 4.09 1dgnA17 GLN 37 HB2 0.00 0.04 0.15 -0.04 2.15 2.31 1dgnA17 GLN 37 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 1dgnA17 GLN 37 HG2 0.00 0.05 0.03 -0.04 2.40 2.44 1dgnA17 GLN 37 HG3 0.00 0.04 0.02 -0.04 2.39 2.41 1dgnA17 GLN 37 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1dgnA17 GLN 37 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 1dgnA17 GLU 38 H 0.00 0.02 -0.41 -0.55 8.60 7.67 1dgnA17 GLU 38 HA 0.00 0.17 0.46 -0.75 4.29 4.17 1dgnA17 GLU 38 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 1dgnA17 GLU 38 HB3 0.00 0.08 -0.01 -0.04 1.99 2.02 1dgnA17 GLU 38 HG2 0.00 0.07 -0.01 -0.04 2.34 2.36 1dgnA17 GLU 38 HG3 0.00 -0.07 0.01 -0.04 2.34 2.23 1dgnA17 ASP 39 H 0.01 0.07 -0.16 -0.55 8.40 7.76 1dgnA17 ASP 39 HA 0.01 0.12 0.50 -0.75 4.63 4.50 1dgnA17 ASP 39 HB2 0.01 -0.08 0.18 -0.04 2.71 2.78 1dgnA17 ASP 39 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 1dgnA17 MET 40 H 0.01 0.67 -0.10 -0.55 8.47 8.51 1dgnA17 MET 40 HA 0.02 0.02 0.31 -0.75 4.52 4.11 1dgnA17 MET 40 HB2 0.01 0.03 -0.03 -0.04 2.15 2.12 1dgnA17 MET 40 HB3 0.01 0.09 0.00 -0.04 2.03 2.09 1dgnA17 MET 40 HG2 0.01 -0.03 -0.05 -0.04 2.63 2.52 1dgnA17 MET 40 HG3 0.01 0.00 -0.01 -0.04 2.56 2.53 1dgnA17 MET 40 HE3 0.00 0.00 -0.06 -0.04 2.10 2.01 1dgnA17 ASN 41 H 0.01 0.18 -0.81 -0.55 8.53 7.37 1dgnA17 ASN 41 HA 0.01 0.04 0.40 -0.75 4.76 4.46 1dgnA17 ASN 41 HB2 0.01 0.19 0.12 -0.04 2.88 3.15 1dgnA17 ASN 41 HB3 0.01 -0.03 -0.02 -0.04 2.79 2.71 1dgnA17 ASN 41 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.89 1dgnA17 ASN 41 HD22 0.00 -0.04 -0.00 -0.04 7.74 7.66 1dgnA17 LYS 42 H 0.01 0.30 -0.16 -0.55 8.42 8.02 1dgnA17 LYS 42 HA 0.01 0.04 0.33 -0.75 4.32 3.95 1dgnA17 LYS 42 HB2 0.01 0.13 0.20 -0.04 1.87 2.17 1dgnA17 LYS 42 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.68 1dgnA17 LYS 42 HG2 0.01 0.03 0.05 -0.04 1.46 1.50 1dgnA17 LYS 42 HG3 0.00 -0.04 0.03 -0.04 1.46 1.42 1dgnA17 LYS 42 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1dgnA17 LYS 42 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1dgnA17 LYS 42 HE2 0.01 -0.01 0.05 -0.04 2.99 3.01 1dgnA17 LYS 42 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1dgnA17 VAL 43 H 0.02 0.32 -0.35 -0.55 8.24 7.67 1dgnA17 VAL 43 HA 0.03 0.04 0.53 -0.75 4.13 3.96 1dgnA17 VAL 43 HB 0.03 0.08 0.06 -0.04 2.12 2.25 1dgnA17 VAL 43 HG13 0.04 -0.00 0.01 -0.04 0.97 0.99 1dgnA17 VAL 43 HG23 0.04 0.02 -0.03 -0.04 0.95 0.93 1dgnA17 ARG 44 H 0.02 0.49 -0.01 -0.55 8.46 8.41 1dgnA17 ARG 44 HA 0.01 0.00 0.43 -0.75 4.34 4.03 1dgnA17 ARG 44 HB2 0.01 0.19 0.17 -0.04 1.90 2.23 1dgnA17 ARG 44 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 1dgnA17 ARG 44 HG2 0.01 -0.04 0.06 -0.04 1.67 1.65 1dgnA17 ARG 44 HG3 0.01 -0.03 0.00 -0.04 1.67 1.61 1dgnA17 ARG 44 HD2 0.01 0.04 -0.02 -0.04 3.22 3.20 1dgnA17 ARG 44 HD3 0.01 -0.01 0.15 -0.04 3.22 3.33 1dgnA17 ASP 45 H 0.01 0.45 -0.63 -0.55 8.40 7.68 1dgnA17 ASP 45 HA 0.01 -0.01 0.31 -0.75 4.63 4.18 1dgnA17 ASP 45 HB2 0.01 0.21 0.01 -0.04 2.71 2.90 1dgnA17 ASP 45 HB3 0.01 -0.08 0.00 -0.04 2.70 2.59 1dgnA17 GLU 46 H 0.01 0.24 -1.01 -0.55 8.60 7.30 1dgnA17 GLU 46 HA 0.01 -0.06 0.33 -0.75 4.29 3.82 1dgnA17 GLU 46 HB2 0.01 -0.07 0.05 -0.04 2.09 2.04 1dgnA17 GLU 46 HB3 0.01 -0.02 0.04 -0.04 1.99 1.97 1dgnA17 GLU 46 HG2 0.01 0.21 -0.38 -0.04 2.34 2.13 1dgnA17 GLU 46 HG3 0.01 0.16 -0.15 -0.04 2.34 2.32 1dgnA17 ASN 47 H 0.01 0.08 -0.03 -0.55 8.53 8.04 1dgnA17 ASN 47 HA 0.01 0.15 0.42 -0.75 4.76 4.59 1dgnA17 ASN 47 HB2 0.01 -0.05 -0.06 -0.04 2.88 2.74 1dgnA17 ASN 47 HB3 0.01 0.06 0.01 -0.04 2.79 2.84 1dgnA17 ASN 47 HD21 0.01 0.01 -0.05 -0.04 7.03 6.97 1dgnA17 ASN 47 HD22 0.02 0.23 -0.27 -0.04 7.74 7.68 1dgnA17 ASP 48 H 0.01 0.08 -0.08 -0.55 8.40 7.87 1dgnA17 ASP 48 HA 0.01 0.18 0.35 -0.75 4.63 4.41 1dgnA17 ASP 48 HB2 0.01 0.23 -0.24 -0.04 2.71 2.67 1dgnA17 ASP 48 HB3 0.01 -0.15 0.05 -0.04 2.70 2.57 1dgnA17 THR 49 H 0.01 0.13 0.12 -0.55 8.28 7.98 1dgnA17 THR 49 HA 0.01 0.19 0.43 -0.75 4.39 4.26 1dgnA17 THR 49 HB 0.01 -0.00 0.25 -0.04 4.32 4.53 1dgnA17 THR 49 HG23 0.01 0.05 0.11 -0.04 1.22 1.34 1dgnA17 VAL 50 H 0.00 0.20 0.20 -0.55 8.24 8.10 1dgnA17 VAL 50 HA 0.00 0.12 0.49 -0.75 4.13 3.98 1dgnA17 VAL 50 HB -0.01 0.02 0.16 -0.04 2.12 2.24 1dgnA17 VAL 50 HG13 -0.05 0.09 -0.09 -0.04 0.97 0.88 1dgnA17 VAL 50 HG23 -0.01 -0.01 0.12 -0.04 0.95 1.00 1dgnA17 MET 51 H 0.01 0.08 -0.07 -0.55 8.47 7.95 1dgnA17 MET 51 HA -0.00 0.17 0.36 -0.75 4.52 4.30 1dgnA17 MET 51 HB2 0.02 -0.05 0.02 -0.04 2.15 2.10 1dgnA17 MET 51 HB3 0.03 0.08 -0.02 -0.04 2.03 2.08 1dgnA17 MET 51 HG2 0.05 0.05 0.02 -0.04 2.63 2.71 1dgnA17 MET 51 HG3 0.08 0.10 0.02 -0.04 2.56 2.72 1dgnA17 MET 51 HE3 0.02 0.02 0.05 -0.04 2.10 2.15 1dgnA17 ASP 52 H 0.01 0.07 -0.59 -0.55 8.40 7.34 1dgnA17 ASP 52 HA 0.02 0.15 0.58 -0.75 4.63 4.62 1dgnA17 ASP 52 HB2 0.01 0.01 -0.10 -0.04 2.71 2.59 1dgnA17 ASP 52 HB3 0.01 0.06 -0.07 -0.04 2.70 2.67 1dgnA17 LYS 53 H 0.02 0.44 -0.05 -0.55 8.42 8.28 1dgnA17 LYS 53 HA 0.03 0.07 0.49 -0.75 4.32 4.16 1dgnA17 LYS 53 HB2 0.02 -0.02 0.13 -0.04 1.87 1.96 1dgnA17 LYS 53 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 1dgnA17 LYS 53 HG2 0.02 -0.09 0.11 -0.04 1.46 1.46 1dgnA17 LYS 53 HG3 0.01 0.30 0.06 -0.04 1.46 1.79 1dgnA17 LYS 53 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 1dgnA17 LYS 53 HD3 0.01 0.07 0.06 -0.04 1.68 1.78 1dgnA17 LYS 53 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.87 1dgnA17 LYS 53 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1dgnA17 ALA 54 H 0.03 0.57 -0.25 -0.55 8.40 8.20 1dgnA17 ALA 54 HA 0.17 0.03 0.53 -0.75 4.34 4.32 1dgnA17 ALA 54 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 1dgnA17 ARG 55 H 0.04 0.33 -0.18 -0.55 8.46 8.10 1dgnA17 ARG 55 HA 0.03 0.03 0.32 -0.75 4.34 3.97 1dgnA17 ARG 55 HB2 0.01 0.11 0.18 -0.04 1.90 2.15 1dgnA17 ARG 55 HB3 0.02 0.05 0.15 -0.04 1.80 1.97 1dgnA17 ARG 55 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.62 1dgnA17 ARG 55 HG3 0.01 -0.01 -0.26 -0.04 1.67 1.37 1dgnA17 ARG 55 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.16 1dgnA17 ARG 55 HD3 0.00 -0.05 0.07 -0.04 3.22 3.20 1dgnA17 VAL 56 H 0.04 0.32 -0.49 -0.55 8.24 7.55 1dgnA17 VAL 56 HA 0.01 0.06 0.47 -0.75 4.13 3.92 1dgnA17 VAL 56 HB 0.02 -0.04 -0.11 -0.04 2.12 1.94 1dgnA17 VAL 56 HG13 0.01 0.03 -0.02 -0.04 0.97 0.95 1dgnA17 VAL 56 HG23 0.03 0.07 0.03 -0.04 0.95 1.05 1dgnA17 LEU 57 H 0.07 0.38 -0.15 -0.55 8.37 8.12 1dgnA17 LEU 57 HA 0.06 -0.02 0.35 -0.75 4.35 3.99 1dgnA17 LEU 57 HB2 0.11 0.13 0.20 -0.04 1.64 2.04 1dgnA17 LEU 57 HB3 0.21 0.02 0.23 -0.04 1.64 2.06 1dgnA17 LEU 57 HG 0.26 -0.02 -0.23 -0.04 1.64 1.61 1dgnA17 LEU 57 HD13 0.11 -0.02 -0.00 -0.04 0.93 0.98 1dgnA17 LEU 57 HD23 0.20 -0.01 -0.02 -0.04 0.89 1.02 1dgnA17 ILE 58 H 0.10 0.68 -0.15 -0.55 8.25 8.33 1dgnA17 ILE 58 HA -0.32 -0.03 0.35 -0.75 4.18 3.43 1dgnA17 ILE 58 HB -0.12 -0.02 -0.00 -0.04 1.89 1.71 1dgnA17 ILE 58 HG12 -0.26 -0.02 -0.16 -0.04 1.49 1.01 1dgnA17 ILE 58 HG13 -0.66 -0.07 0.00 -0.04 1.21 0.44 1dgnA17 ILE 58 HG23 0.01 0.08 -0.10 -0.04 0.93 0.88 1dgnA17 ILE 58 HD13 -0.16 -0.01 -0.05 -0.04 0.88 0.61 1dgnA17 ASP 59 H -0.03 0.30 -0.49 -0.55 8.40 7.64 1dgnA17 ASP 59 HA -0.07 -0.02 0.38 -0.75 4.63 4.17 1dgnA17 ASP 59 HB2 -0.02 0.18 0.17 -0.04 2.71 3.00 1dgnA17 ASP 59 HB3 -0.01 0.04 0.20 -0.04 2.70 2.89 1dgnA17 LEU 60 H -0.02 0.77 -0.02 -0.55 8.37 8.55 1dgnA17 LEU 60 HA -0.02 0.00 0.35 -0.75 4.35 3.93 1dgnA17 LEU 60 HB2 0.00 0.12 0.11 -0.04 1.64 1.83 1dgnA17 LEU 60 HB3 0.00 -0.10 -0.01 -0.04 1.64 1.48 1dgnA17 LEU 60 HG 0.00 0.18 0.01 -0.04 1.64 1.80 1dgnA17 LEU 60 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 1dgnA17 LEU 60 HD23 0.00 -0.04 0.02 -0.04 0.89 0.84 1dgnA17 VAL 61 H -0.07 0.44 -0.24 -0.55 8.24 7.83 1dgnA17 VAL 61 HA -0.04 -0.01 0.31 -0.75 4.13 3.63 1dgnA17 VAL 61 HB -0.36 0.13 0.07 -0.04 2.12 1.92 1dgnA17 VAL 61 HG13 -0.21 -0.02 -0.24 -0.04 0.97 0.45 1dgnA17 VAL 61 HG23 0.02 0.08 -0.00 -0.04 0.95 1.01 1dgnA17 THR 62 H -0.17 0.42 -0.19 -0.55 8.28 7.79 1dgnA17 THR 62 HA -0.11 -0.03 0.26 -0.75 4.39 3.75 1dgnA17 THR 62 HB -0.09 0.16 0.01 -0.04 4.32 4.36 1dgnA17 THR 62 HG23 -0.08 -0.04 0.03 -0.04 1.22 1.09 1dgnA17 GLY 63 H -0.06 0.38 -0.97 -0.55 8.43 7.24 1dgnA17 GLY 63 HA2 -0.03 -0.01 0.51 -0.51 4.01 3.96 1dgnA17 GLY 63 HA3 -0.03 0.02 0.35 -0.51 4.01 3.84 1dgnA17 LYS 64 H -0.03 0.41 0.03 -0.55 8.42 8.27 1dgnA17 LYS 64 HA -0.01 0.05 0.50 -0.75 4.32 4.11 1dgnA17 LYS 64 HB2 -0.01 0.02 0.13 -0.04 1.87 1.98 1dgnA17 LYS 64 HB3 -0.01 -0.05 0.21 -0.04 1.79 1.90 1dgnA17 LYS 64 HG2 0.00 0.26 0.04 -0.04 1.46 1.72 1dgnA17 LYS 64 HG3 -0.00 -0.02 0.08 -0.04 1.46 1.48 1dgnA17 LYS 64 HD2 -0.00 -0.10 0.02 -0.04 1.69 1.56 1dgnA17 LYS 64 HD3 -0.01 -0.06 -0.17 -0.04 1.68 1.40 1dgnA17 LYS 64 HE2 -0.02 0.25 0.08 -0.04 2.99 3.27 1dgnA17 LYS 64 HE3 0.00 -0.08 -0.13 -0.04 2.99 2.74 1dgnA17 GLY 65 H -0.03 0.34 -1.26 -0.55 8.43 6.93 1dgnA17 GLY 65 HA2 -0.03 0.10 0.34 -0.51 4.01 3.91 1dgnA17 GLY 65 HA3 -0.02 0.04 0.53 -0.51 4.01 4.05 1dgnA17 PRO 66 HA -0.05 0.02 0.48 -0.51 4.44 4.38 1dgnA17 PRO 66 HB2 -0.03 0.01 0.07 -0.04 2.28 2.30 1dgnA17 PRO 66 HB3 -0.03 0.07 0.12 -0.04 2.02 2.14 1dgnA17 PRO 66 HG2 -0.02 0.05 0.01 -0.04 2.03 2.03 1dgnA17 PRO 66 HG3 -0.02 0.10 0.09 -0.04 2.03 2.16 1dgnA17 PRO 66 HD2 -0.02 0.14 0.25 -0.04 3.68 4.01 1dgnA17 PRO 66 HD3 -0.03 0.18 0.22 -0.04 3.65 3.98 1dgnA17 LYS 67 H -0.02 0.21 -0.41 -0.55 8.42 7.65 1dgnA17 LYS 67 HA -0.01 0.06 0.39 -0.75 4.32 4.00 1dgnA17 LYS 67 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 1dgnA17 LYS 67 HB3 -0.01 0.16 0.02 -0.04 1.79 1.92 1dgnA17 LYS 67 HG2 -0.00 -0.00 -0.01 -0.04 1.46 1.40 1dgnA17 LYS 67 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.47 1dgnA17 LYS 67 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1dgnA17 LYS 67 HD3 -0.00 0.06 0.01 -0.04 1.68 1.71 1dgnA17 LYS 67 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 1dgnA17 LYS 67 HE3 -0.00 0.01 0.01 -0.04 2.99 2.98 1dgnA17 SER 68 H -0.02 0.35 -0.46 -0.55 8.46 7.78 1dgnA17 SER 68 HA 0.01 0.09 0.51 -0.75 4.49 4.36 1dgnA17 SER 68 HB2 -0.00 0.13 0.01 -0.04 3.95 4.04 1dgnA17 SER 68 HB3 -0.03 0.08 -0.09 -0.04 3.93 3.85 1dgnA17 CYS 69 H -0.04 0.20 -0.25 -0.55 8.50 7.87 1dgnA17 CYS 69 HA -0.06 -0.03 0.30 -0.75 4.58 4.03 1dgnA17 CYS 69 HB2 -0.07 -0.10 0.07 -0.04 2.97 2.84 1dgnA17 CYS 69 HB3 -0.08 -0.00 0.13 -0.04 2.97 2.98 1dgnA17 CYS 70 H -0.01 0.27 -0.67 -0.55 8.50 7.54 1dgnA17 CYS 70 HA -0.02 0.04 0.37 -0.75 4.58 4.21 1dgnA17 CYS 70 HB2 -0.03 0.04 0.13 -0.04 2.97 3.07 1dgnA17 CYS 70 HB3 -0.03 0.00 0.02 -0.04 2.97 2.91 1dgnA17 LYS 71 H -0.04 0.27 0.01 -0.55 8.42 8.10 1dgnA17 LYS 71 HA -0.35 0.04 0.39 -0.75 4.32 3.64 1dgnA17 LYS 71 HB2 0.01 0.04 0.07 -0.04 1.87 1.95 1dgnA17 LYS 71 HB3 -0.15 0.00 0.06 -0.04 1.79 1.66 1dgnA17 LYS 71 HG2 -0.06 -0.02 0.05 -0.04 1.46 1.40 1dgnA17 LYS 71 HG3 -0.01 0.08 0.13 -0.04 1.46 1.62 1dgnA17 LYS 71 HD2 0.03 0.05 0.04 -0.04 1.69 1.77 1dgnA17 LYS 71 HD3 0.09 -0.02 0.03 -0.04 1.68 1.74 1dgnA17 LYS 71 HE2 0.20 -0.03 0.01 -0.04 2.99 3.13 1dgnA17 LYS 71 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 1dgnA17 PHE 72 H 0.09 0.52 -0.46 -0.55 8.34 7.94 1dgnA17 PHE 72 HA 0.01 0.02 0.37 -0.75 4.62 4.26 1dgnA17 PHE 72 HB2 -0.06 0.01 -0.09 -0.04 3.15 2.97 1dgnA17 PHE 72 HB3 -0.08 0.06 0.10 -0.04 3.06 3.10 1dgnA17 PHE 72 HD2 -0.09 0.04 -0.17 -0.04 7.28 7.02 1dgnA17 PHE 72 HE2 -0.29 -0.00 -0.13 -0.04 7.38 6.92 1dgnA17 PHE 72 HZ -1.58 -0.02 -0.10 -0.04 7.32 5.58 1dgnA17 ILE 73 H 0.18 0.73 0.07 -0.55 8.25 8.68 1dgnA17 ILE 73 HA 0.09 -0.03 0.38 -0.75 4.18 3.87 1dgnA17 ILE 73 HB 0.03 0.10 0.14 -0.04 1.89 2.12 1dgnA17 ILE 73 HG12 0.12 -0.07 0.06 -0.04 1.49 1.56 1dgnA17 ILE 73 HG13 0.16 0.04 0.16 -0.04 1.21 1.52 1dgnA17 ILE 73 HG23 0.04 -0.01 0.00 -0.04 0.93 0.92 1dgnA17 ILE 73 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.80 1dgnA17 LYS 74 H -0.10 0.41 -0.42 -0.55 8.42 7.75 1dgnA17 LYS 74 HA -0.06 0.06 0.47 -0.75 4.32 4.04 1dgnA17 LYS 74 HB2 -0.29 0.04 0.12 -0.04 1.87 1.70 1dgnA17 LYS 74 HB3 -0.12 -0.03 -0.01 -0.04 1.79 1.58 1dgnA17 LYS 74 HG2 -0.07 -0.03 -0.01 -0.04 1.46 1.31 1dgnA17 LYS 74 HG3 -0.08 0.11 0.02 -0.04 1.46 1.47 1dgnA17 LYS 74 HD2 -0.12 -0.04 -0.19 -0.04 1.69 1.30 1dgnA17 LYS 74 HD3 -0.09 -0.01 -0.04 -0.04 1.68 1.49 1dgnA17 LYS 74 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.84 1dgnA17 LYS 74 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.81 1dgnA17 HIS 75 H -0.29 0.68 -0.00 -0.55 8.41 8.25 1dgnA17 HIS 75 HA -0.05 0.02 0.44 -0.75 4.63 4.28 1dgnA17 HIS 75 HB2 -0.16 0.03 0.18 -0.04 3.26 3.28 1dgnA17 HIS 75 HB3 -0.09 -0.05 0.04 -0.04 3.20 3.06 1dgnA17 HIS 75 HD2 -0.02 -0.11 -0.21 -0.04 6.97 6.58 1dgnA17 HIS 75 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 1dgnA17 LEU 76 H -0.15 0.74 -0.11 -0.55 8.37 8.30 1dgnA17 LEU 76 HA -0.07 -0.03 0.35 -0.75 4.35 3.84 1dgnA17 LEU 76 HB2 -0.41 -0.02 0.03 -0.04 1.64 1.20 1dgnA17 LEU 76 HB3 -0.10 0.14 0.03 -0.04 1.64 1.67 1dgnA17 LEU 76 HG 0.05 0.03 -0.18 -0.04 1.64 1.50 1dgnA17 LEU 76 HD13 0.10 -0.03 -0.01 -0.04 0.93 0.95 1dgnA17 LEU 76 HD23 0.25 -0.01 -0.09 -0.04 0.89 1.00 1dgnA17 CYS 77 H -0.02 0.35 -0.51 -0.55 8.50 7.77 1dgnA17 CYS 77 HA 0.01 0.04 0.33 -0.75 4.58 4.20 1dgnA17 CYS 77 HB2 -0.01 0.20 0.19 -0.04 2.97 3.31 1dgnA17 CYS 77 HB3 0.00 -0.04 -0.04 -0.04 2.97 2.85 1dgnA17 GLU 78 H 0.01 0.42 -0.11 -0.55 8.60 8.37 1dgnA17 GLU 78 HA 0.01 0.04 0.38 -0.75 4.29 3.96 1dgnA17 GLU 78 HB2 0.01 -0.04 0.05 -0.04 2.09 2.06 1dgnA17 GLU 78 HB3 0.02 -0.02 0.08 -0.04 1.99 2.02 1dgnA17 GLU 78 HG2 0.05 0.15 0.20 -0.04 2.34 2.69 1dgnA17 GLU 78 HG3 0.02 0.04 -0.04 -0.04 2.34 2.33 1dgnA17 GLU 79 H -0.00 0.23 -0.64 -0.55 8.60 7.65 1dgnA17 GLU 79 HA -0.01 0.06 0.61 -0.75 4.29 4.20 1dgnA17 GLU 79 HB2 -0.02 0.02 0.07 -0.04 2.09 2.12 1dgnA17 GLU 79 HB3 -0.02 -0.16 0.01 -0.04 1.99 1.78 1dgnA17 GLU 79 HG2 -0.01 0.11 -0.06 -0.04 2.34 2.34 1dgnA17 GLU 79 HG3 -0.03 -0.07 -0.19 -0.04 2.34 2.01 1dgnA17 ASP 80 H -0.00 0.60 -0.14 -0.55 8.40 8.31 1dgnA17 ASP 80 HA -0.00 0.09 0.68 -0.75 4.63 4.65 1dgnA17 ASP 80 HB2 -0.01 0.01 -0.10 -0.04 2.71 2.56 1dgnA17 ASP 80 HB3 0.01 0.01 0.15 -0.04 2.70 2.83 1dgnA17 PRO 81 HA 0.01 0.18 0.54 -0.51 4.44 4.67 1dgnA17 PRO 81 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 1dgnA17 PRO 81 HB3 0.01 0.13 0.05 -0.04 2.02 2.17 1dgnA17 PRO 81 HG2 0.00 -0.01 -0.00 -0.04 2.03 1.98 1dgnA17 PRO 81 HG3 0.00 0.08 0.02 -0.04 2.03 2.10 1dgnA17 PRO 81 HD2 0.00 -0.01 0.18 -0.04 3.68 3.81 1dgnA17 PRO 81 HD3 0.00 0.27 -0.02 -0.04 3.65 3.86 1dgnA17 GLN 82 H 0.01 0.11 -0.13 -0.55 8.47 7.91 1dgnA17 GLN 82 HA 0.01 0.16 0.45 -0.75 4.36 4.23 1dgnA17 GLN 82 HB2 0.00 0.04 0.09 -0.04 2.15 2.24 1dgnA17 GLN 82 HB3 0.00 -0.07 0.08 -0.04 2.02 1.99 1dgnA17 GLN 82 HG2 0.01 0.02 -0.13 -0.04 2.40 2.25 1dgnA17 GLN 82 HG3 0.01 0.04 0.02 -0.04 2.39 2.41 1dgnA17 GLN 82 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 1dgnA17 GLN 82 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.64 1dgnA17 LEU 83 H 0.01 0.07 -0.11 -0.55 8.37 7.79 1dgnA17 LEU 83 HA 0.02 0.14 0.40 -0.75 4.35 4.16 1dgnA17 LEU 83 HB2 -0.01 0.04 -0.02 -0.04 1.64 1.62 1dgnA17 LEU 83 HB3 0.01 -0.00 0.06 -0.04 1.64 1.67 1dgnA17 LEU 83 HG 0.10 0.02 -0.35 -0.04 1.64 1.37 1dgnA17 LEU 83 HD13 0.06 -0.00 -0.14 -0.04 0.93 0.80 1dgnA17 LEU 83 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 1dgnA17 ALA 84 H 0.03 0.33 -0.20 -0.55 8.40 8.02 1dgnA17 ALA 84 HA 0.07 -0.07 0.22 -0.75 4.34 3.81 1dgnA17 ALA 84 HB3 0.03 0.05 -0.02 -0.04 1.41 1.44 1dgnA17 SER 85 H 0.03 0.08 -1.48 -0.55 8.46 6.54 1dgnA17 SER 85 HA 0.03 0.05 0.31 -0.75 4.49 4.12 1dgnA17 SER 85 HB2 0.02 0.16 0.19 -0.04 3.95 4.28 1dgnA17 SER 85 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1dgnA17 LYS 86 H 0.04 0.56 -0.23 -0.55 8.42 8.24 1dgnA17 LYS 86 HA 0.03 0.12 0.56 -0.75 4.32 4.28 1dgnA17 LYS 86 HB2 0.05 0.06 0.08 -0.04 1.87 2.03 1dgnA17 LYS 86 HB3 0.05 -0.05 -0.02 -0.04 1.79 1.73 1dgnA17 LYS 86 HG2 0.03 0.01 -0.01 -0.04 1.46 1.45 1dgnA17 LYS 86 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 1dgnA17 LYS 86 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 1dgnA17 LYS 86 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 1dgnA17 LYS 86 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1dgnA17 LYS 86 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1dgnA17 MET 87 H 0.06 0.15 -0.18 -0.55 8.47 7.95 1dgnA17 MET 87 HA 0.06 0.08 0.59 -0.75 4.52 4.49 1dgnA17 MET 87 HB2 0.10 0.02 0.03 -0.04 2.15 2.26 1dgnA17 MET 87 HB3 0.09 -0.06 0.13 -0.04 2.03 2.16 1dgnA17 MET 87 HG2 0.10 -0.01 -0.12 -0.04 2.63 2.56 1dgnA17 MET 87 HG3 0.17 -0.04 -0.08 -0.04 2.56 2.57 1dgnA17 MET 87 HE3 0.13 -0.02 -0.08 -0.04 2.10 2.08 1dgnA17 GLY 88 H 0.04 0.17 -0.89 -0.55 8.43 7.21 1dgnA17 GLY 88 HA2 0.04 0.04 0.57 -0.51 4.01 4.15 1dgnA17 GLY 88 HA3 0.04 0.08 0.27 -0.51 4.01 3.89 1dgnA17 LEU 89 H 0.05 0.17 -0.78 -0.55 8.37 7.26 1dgnA17 LEU 89 HA 0.04 0.05 0.26 -0.75 4.35 3.95 1dgnA17 LEU 89 HB2 0.06 -0.05 -0.07 -0.04 1.64 1.54 1dgnA17 LEU 89 HB3 0.04 -0.01 0.03 -0.04 1.64 1.66 1dgnA17 LEU 89 HG 0.03 -0.05 -0.01 -0.04 1.64 1.57 1dgnA17 LEU 89 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 1dgnA17 LEU 89 HD23 0.04 0.03 -0.06 -0.04 0.89 0.87 1dgnA17 HIS 90 H 0.10 -0.01 -0.75 -0.55 8.41 7.20 1dgnA17 HIS 90 HA 0.01 0.16 0.26 -0.75 4.63 4.30 1dgnA17 HIS 90 HB2 0.00 0.17 -0.31 -0.04 3.26 3.09 1dgnA17 HIS 90 HB3 0.00 -0.06 -0.13 -0.04 3.20 2.97 1dgnA17 HIS 90 HD2 0.00 0.03 0.04 -0.04 6.97 7.00 1dgnA17 HIS 90 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.68