============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 5 1.000 50.353 42.135 28.038 -99.200 -91.000 TRP 17 1.040 56.862 47.000 23.524 -99.200 -91.000 TRP6 17 1.020 58.003 45.146 22.616 -99.200 -91.000 TYR 20 0.840 56.878 46.104 32.328 -99.200 -91.000 TYR 23 0.840 61.890 43.024 36.663 -99.200 -91.000 TYR 26 0.840 57.751 32.311 36.306 -99.200 -91.000 TYR 44 0.840 53.626 31.759 39.002 -99.200 -91.000 HIS 46 0.900 50.258 38.217 30.282 -99.200 -91.000 HIS 48 0.900 50.918 29.395 36.135 -99.200 -91.000 TYR 50 0.840 48.446 35.728 27.205 -99.200 -91.000 TYR 66 0.840 42.140 41.937 24.262 -99.200 -91.000 TYR 68 0.840 42.277 47.735 24.594 -99.200 -91.000 PHE 87 1.000 40.633 33.077 31.001 -99.200 -91.000 PHE 99 1.000 53.462 43.447 33.358 -99.200 -91.000 TYR 104 0.840 61.967 47.806 35.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpyA1 ASN 1 HA -0.04 0.23 0.08 -0.75 4.76 4.27 1dpyA1 ASN 1 HB2 -0.23 0.11 -0.02 -0.04 2.88 2.71 1dpyA1 ASN 1 HB3 -0.25 -0.21 0.08 -0.04 2.79 2.36 1dpyA1 ASN 1 HD21 -0.06 -0.02 0.02 -0.04 7.03 6.93 1dpyA1 ASN 1 HD22 -0.10 0.05 -0.04 -0.04 7.74 7.61 1dpyA1 LEU 2 H 0.03 0.44 0.25 -0.55 8.37 8.53 1dpyA1 LEU 2 HA 0.21 0.10 0.44 -0.75 4.35 4.34 1dpyA1 LEU 2 HB2 0.07 0.07 0.21 -0.04 1.64 1.94 1dpyA1 LEU 2 HB3 0.01 -0.04 0.06 -0.04 1.64 1.63 1dpyA1 LEU 2 HG 0.07 -0.04 -0.00 -0.04 1.64 1.63 1dpyA1 LEU 2 HD13 0.29 0.01 0.01 -0.04 0.93 1.20 1dpyA1 LEU 2 HD23 0.08 -0.00 -0.00 -0.04 0.89 0.93 1dpyA1 ILE 3 H -0.03 0.15 -0.12 -0.55 8.25 7.70 1dpyA1 ILE 3 HA -0.13 0.06 0.41 -0.75 4.18 3.77 1dpyA1 ILE 3 HB -0.05 0.00 0.07 -0.04 1.89 1.88 1dpyA1 ILE 3 HG12 -0.06 0.04 0.02 -0.04 1.49 1.44 1dpyA1 ILE 3 HG13 -0.11 0.01 0.03 -0.04 1.21 1.09 1dpyA1 ILE 3 HG23 -0.05 0.01 -0.15 -0.04 0.93 0.70 1dpyA1 ILE 3 HD13 -0.05 -0.01 0.02 -0.04 0.88 0.80 1dpyA1 GLN 4 H -0.04 0.15 -0.26 -0.55 8.47 7.77 1dpyA1 GLN 4 HA 0.05 0.01 0.34 -0.75 4.36 4.01 1dpyA1 GLN 4 HB2 -0.20 0.29 0.07 -0.04 2.15 2.27 1dpyA1 GLN 4 HB3 -0.14 -0.02 -0.04 -0.04 2.02 1.78 1dpyA1 GLN 4 HG2 0.05 -0.02 0.01 -0.04 2.40 2.39 1dpyA1 GLN 4 HG3 -0.12 -0.07 0.04 -0.04 2.39 2.20 1dpyA1 GLN 4 HE21 -0.05 0.42 0.06 -0.04 6.97 7.36 1dpyA1 GLN 4 HE22 0.18 -0.05 0.01 -0.04 7.69 7.79 1dpyA1 PHE 5 H 0.19 0.49 -0.30 -0.55 8.34 8.17 1dpyA1 PHE 5 HA -0.00 0.02 0.35 -0.75 4.62 4.23 1dpyA1 PHE 5 HB2 0.15 0.11 0.08 -0.04 3.15 3.45 1dpyA1 PHE 5 HB3 0.05 0.14 0.15 -0.04 3.06 3.36 1dpyA1 PHE 5 HD2 0.03 -0.02 -0.00 -0.04 7.28 7.24 1dpyA1 PHE 5 HE2 -0.22 0.04 -0.02 -0.04 7.38 7.13 1dpyA1 PHE 5 HZ -0.66 -0.00 -0.09 -0.04 7.32 6.52 1dpyA1 LYS 6 H -0.05 0.46 -0.13 -0.55 8.42 8.15 1dpyA1 LYS 6 HA -0.26 0.06 0.45 -0.75 4.32 3.82 1dpyA1 LYS 6 HB2 -0.25 -0.14 0.10 -0.04 1.87 1.53 1dpyA1 LYS 6 HB3 -0.36 0.02 0.11 -0.04 1.79 1.52 1dpyA1 LYS 6 HG2 -0.22 0.27 0.25 -0.04 1.46 1.71 1dpyA1 LYS 6 HG3 -0.22 -0.02 -0.03 -0.04 1.46 1.15 1dpyA1 LYS 6 HD2 -0.48 -0.03 0.02 -0.04 1.69 1.16 1dpyA1 LYS 6 HD3 -1.12 -0.08 0.00 -0.04 1.68 0.44 1dpyA1 LYS 6 HE2 -1.14 -0.04 -0.00 -0.04 2.99 1.77 1dpyA1 LYS 6 HE3 -0.48 0.11 -0.06 -0.04 2.99 2.51 1dpyA1 ASN 7 H -0.03 0.42 -0.25 -0.55 8.53 8.13 1dpyA1 ASN 7 HA 0.03 0.02 0.49 -0.75 4.76 4.55 1dpyA1 ASN 7 HB2 0.10 0.11 0.10 -0.04 2.88 3.15 1dpyA1 ASN 7 HB3 0.12 -0.02 -0.02 -0.04 2.79 2.83 1dpyA1 ASN 7 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.91 1dpyA1 ASN 7 HD22 0.06 -0.01 -0.05 -0.04 7.74 7.70 1dpyA1 MET 8 H -0.01 0.57 -0.21 -0.55 8.47 8.27 1dpyA1 MET 8 HA 0.06 -0.01 0.35 -0.75 4.52 4.16 1dpyA1 MET 8 HB2 -0.22 0.04 0.02 -0.04 2.15 1.94 1dpyA1 MET 8 HB3 0.02 0.16 0.08 -0.04 2.03 2.25 1dpyA1 MET 8 HG2 -0.02 0.01 -0.11 -0.04 2.63 2.47 1dpyA1 MET 8 HG3 -0.07 -0.06 -0.00 -0.04 2.56 2.39 1dpyA1 MET 8 HE3 -0.57 -0.01 -0.11 -0.04 2.10 1.36 1dpyA1 ILE 9 H -0.08 0.19 -0.71 -0.55 8.25 7.10 1dpyA1 ILE 9 HA -0.06 0.06 0.49 -0.75 4.18 3.91 1dpyA1 ILE 9 HB -0.02 0.16 0.17 -0.04 1.89 2.16 1dpyA1 ILE 9 HG12 -0.29 -0.03 -0.05 -0.04 1.49 1.09 1dpyA1 ILE 9 HG13 -0.60 0.33 0.01 -0.04 1.21 0.91 1dpyA1 ILE 9 HG23 0.14 -0.01 -0.28 -0.04 0.93 0.74 1dpyA1 ILE 9 HD13 -0.36 -0.05 -0.08 -0.04 0.88 0.35 1dpyA1 GLN 10 H 0.05 0.29 -0.04 -0.55 8.47 8.23 1dpyA1 GLN 10 HA 0.06 0.13 0.16 -0.75 4.36 3.96 1dpyA1 GLN 10 HB2 0.05 0.04 0.02 -0.04 2.15 2.22 1dpyA1 GLN 10 HB3 0.08 -0.13 0.01 -0.04 2.02 1.94 1dpyA1 GLN 10 HG2 0.06 0.05 0.14 -0.04 2.40 2.60 1dpyA1 GLN 10 HG3 0.06 0.08 -0.15 -0.04 2.39 2.33 1dpyA1 GLN 10 HE21 0.05 -0.05 -0.02 -0.04 6.97 6.91 1dpyA1 GLN 10 HE22 0.05 0.04 -0.05 -0.04 7.69 7.69 1dpyA1 CYS 11 H 0.05 0.15 -0.75 -0.55 8.50 7.40 1dpyA1 CYS 11 HA 0.05 0.02 0.43 -0.75 4.58 4.33 1dpyA1 CYS 11 HB2 0.10 0.01 -0.01 -0.04 2.97 3.02 1dpyA1 CYS 11 HB3 0.07 0.10 -0.01 -0.04 2.97 3.09 1dpyA1 ALA 12 H 0.03 0.25 -0.15 -0.55 8.40 7.99 1dpyA1 ALA 12 HA 0.03 0.11 0.48 -0.75 4.34 4.20 1dpyA1 ALA 12 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.37 1dpyA1 GLY 13 H 0.05 0.52 -0.10 -0.55 8.43 8.34 1dpyA1 GLY 13 HA2 0.04 0.23 0.95 -0.51 4.01 4.72 1dpyA1 GLY 13 HA3 0.07 -0.09 0.32 -0.51 4.01 3.80 1dpyA1 THR 14 H 0.04 0.01 0.17 -0.55 8.28 7.95 1dpyA1 THR 14 HA 0.01 0.26 0.87 -0.75 4.39 4.79 1dpyA1 THR 14 HB -0.02 -0.04 0.05 -0.04 4.32 4.27 1dpyA1 THR 14 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1dpyA1 ARG 17 H 0.02 0.02 0.10 -0.55 8.46 8.04 1dpyA1 ARG 17 HA -0.11 0.01 0.55 -0.75 4.34 4.04 1dpyA1 ARG 17 HB2 0.01 0.03 0.09 -0.04 1.90 1.99 1dpyA1 ARG 17 HB3 -0.27 0.07 -0.08 -0.04 1.80 1.48 1dpyA1 ARG 17 HG2 -0.48 -0.04 0.02 -0.04 1.67 1.13 1dpyA1 ARG 17 HG3 -0.24 -0.02 -0.00 -0.04 1.67 1.37 1dpyA1 ARG 17 HD2 -0.50 0.03 -0.07 -0.04 3.22 2.64 1dpyA1 ARG 17 HD3 -0.84 -0.03 -0.02 -0.04 3.22 2.29 1dpyA1 ILE 18 H -0.08 0.06 0.16 -0.55 8.25 7.83 1dpyA1 ILE 18 HA 0.12 0.20 0.40 -0.75 4.18 4.14 1dpyA1 ILE 18 HB 0.09 -0.11 0.17 -0.04 1.89 2.00 1dpyA1 ILE 18 HG12 -0.26 -0.36 -0.19 -0.04 1.49 0.64 1dpyA1 ILE 18 HG13 -0.16 0.09 0.02 -0.04 1.21 1.13 1dpyA1 ILE 18 HG23 0.03 0.06 0.06 -0.04 0.93 1.03 1dpyA1 ILE 18 HD13 -0.17 0.02 0.10 -0.04 0.88 0.79 1dpyA1 TRP 19 H 0.46 0.19 0.14 -0.55 7.97 8.22 1dpyA1 TRP 19 HA 0.18 0.18 0.35 -0.75 4.62 4.57 1dpyA1 TRP 19 HB2 0.00 0.05 0.06 -0.04 3.23 3.29 1dpyA1 TRP 19 HB3 -0.04 0.06 0.15 -0.04 3.23 3.36 1dpyA1 TRP 19 HD1 0.00 0.01 0.10 -0.04 7.22 7.29 1dpyA1 TRP 19 HE1 0.01 0.03 0.00 -0.04 10.20 10.20 1dpyA1 TRP 19 HE3 0.05 0.01 -0.13 -0.04 7.59 7.49 1dpyA1 TRP 19 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.41 1dpyA1 TRP 19 HZ3 0.05 0.03 -0.04 -0.04 7.13 7.13 1dpyA1 TRP 19 HH2 0.03 0.02 -0.03 -0.04 7.19 7.17 1dpyA1 THR 20 H -0.82 0.07 -0.21 -0.55 8.28 6.77 1dpyA1 THR 20 HA -1.02 0.11 0.44 -0.75 4.39 3.16 1dpyA1 THR 20 HB -0.51 0.07 0.02 -0.04 4.32 3.86 1dpyA1 THR 20 HG23 -1.14 0.00 0.02 -0.04 1.22 0.06 1dpyA1 ALA 21 H -0.34 0.20 -0.40 -0.55 8.40 7.32 1dpyA1 ALA 21 HA -0.26 0.06 0.29 -0.75 4.34 3.69 1dpyA1 ALA 21 HB3 -0.66 0.03 -0.01 -0.04 1.41 0.73 1dpyA1 TYR 22 H -0.14 0.24 -0.70 -0.55 8.29 7.14 1dpyA1 TYR 22 HA -0.05 0.16 0.69 -0.75 4.56 4.60 1dpyA1 TYR 22 HB2 -0.08 0.10 -0.06 -0.04 3.06 2.98 1dpyA1 TYR 22 HB3 -0.25 -0.05 -0.02 -0.04 2.98 2.62 1dpyA1 TYR 22 HD2 -0.33 -0.03 -0.11 -0.04 7.15 6.64 1dpyA1 TYR 22 HE2 -0.20 0.09 -0.19 -0.04 6.85 6.51 1dpyA1 VAL 23 H -0.07 0.26 -0.14 -0.55 8.24 7.73 1dpyA1 VAL 23 HA 0.15 -0.03 0.28 -0.75 4.13 3.77 1dpyA1 VAL 23 HB -0.10 0.07 0.03 -0.04 2.12 2.08 1dpyA1 VAL 23 HG13 0.06 -0.02 0.00 -0.04 0.97 0.98 1dpyA1 VAL 23 HG23 -0.35 -0.03 0.11 -0.04 0.95 0.64 1dpyA1 ALA 24 H 0.04 0.08 -0.79 -0.55 8.40 7.19 1dpyA1 ALA 24 HA 0.06 0.34 0.66 -0.75 4.34 4.64 1dpyA1 ALA 24 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.33 1dpyA1 TYR 25 H 0.14 0.65 0.12 -0.55 8.29 8.64 1dpyA1 TYR 25 HA -0.08 0.04 0.91 -0.75 4.56 4.68 1dpyA1 TYR 25 HB2 -0.10 0.13 -0.14 -0.04 3.06 2.92 1dpyA1 TYR 25 HB3 -0.02 -0.03 0.03 -0.04 2.98 2.92 1dpyA1 TYR 25 HD2 -0.27 0.00 -0.19 -0.04 7.15 6.65 1dpyA1 TYR 25 HE2 -0.44 -0.13 -0.17 -0.04 6.85 6.06 1dpyA1 GLY 26 H -0.71 0.71 0.31 -0.55 8.43 8.19 1dpyA1 GLY 26 HA2 -0.25 0.07 0.42 -0.51 4.01 3.73 1dpyA1 GLY 26 HA3 -0.06 -0.23 0.46 -0.51 4.01 3.67 1dpyA1 CYS 27 H 0.08 -0.09 0.24 -0.55 8.50 8.18 1dpyA1 CYS 27 HA -0.08 0.26 0.80 -0.75 4.58 4.81 1dpyA1 CYS 27 HB2 0.15 -0.10 -0.06 -0.04 2.97 2.92 1dpyA1 CYS 27 HB3 -0.16 0.29 0.13 -0.04 2.97 3.19 1dpyA1 TYR 28 H 0.24 -0.19 0.10 -0.55 8.29 7.89 1dpyA1 TYR 28 HA 0.08 0.39 1.11 -0.75 4.56 5.39 1dpyA1 TYR 28 HB2 0.16 -0.07 0.05 -0.04 3.06 3.16 1dpyA1 TYR 28 HB3 0.14 0.04 -0.21 -0.04 2.98 2.90 1dpyA1 TYR 28 HD2 0.08 -0.09 -0.13 -0.04 7.15 6.97 1dpyA1 TYR 28 HE2 0.08 0.02 -0.38 -0.04 6.85 6.53 1dpyA1 CYS 29 H 0.21 0.05 0.10 -0.55 8.50 8.31 1dpyA1 CYS 29 HA 0.20 0.00 0.59 -0.75 4.58 4.61 1dpyA1 CYS 29 HB2 0.22 -0.04 0.23 -0.04 2.97 3.34 1dpyA1 CYS 29 HB3 0.13 0.14 0.06 -0.04 2.97 3.27 1dpyA1 GLY 30 H 0.17 0.04 0.17 -0.55 8.43 8.26 1dpyA1 GLY 30 HA2 0.14 -0.09 0.34 -0.51 4.01 3.89 1dpyA1 GLY 30 HA3 0.09 0.27 0.85 -0.51 4.01 4.71 1dpyA1 LYS 31 H 0.08 0.06 0.13 -0.55 8.42 8.14 1dpyA1 LYS 31 HA 0.07 -0.06 0.37 -0.75 4.32 3.95 1dpyA1 LYS 31 HB2 0.06 -0.04 0.16 -0.04 1.87 2.01 1dpyA1 LYS 31 HB3 0.04 0.03 0.01 -0.04 1.79 1.83 1dpyA1 LYS 31 HG2 0.06 -0.04 0.08 -0.04 1.46 1.52 1dpyA1 LYS 31 HG3 0.05 -0.03 0.02 -0.04 1.46 1.46 1dpyA1 LYS 31 HD2 0.02 -0.00 -0.11 -0.04 1.69 1.56 1dpyA1 LYS 31 HD3 0.03 0.13 -0.13 -0.04 1.68 1.67 1dpyA1 LYS 31 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1dpyA1 LYS 31 HE3 0.03 -0.01 0.03 -0.04 2.99 3.00 1dpyA1 GLY 32 H 0.04 -0.04 0.18 -0.55 8.43 8.06 1dpyA1 GLY 32 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 1dpyA1 GLY 32 HA3 -0.01 -0.04 0.37 -0.51 4.01 3.82 1dpyA1 GLY 33 H -0.09 0.04 0.12 -0.55 8.43 7.96 1dpyA1 GLY 33 HA2 -0.40 0.35 0.51 -0.51 4.01 3.96 1dpyA1 GLY 33 HA3 -0.42 0.05 0.60 -0.51 4.01 3.74 1dpyA1 SER 34 H -0.59 0.44 0.21 -0.55 8.46 7.97 1dpyA1 SER 34 HA -0.03 0.12 0.64 -0.75 4.49 4.46 1dpyA1 SER 34 HB2 -0.02 -0.02 0.09 -0.04 3.95 3.96 1dpyA1 SER 34 HB3 -0.07 0.00 -0.18 -0.04 3.93 3.65 1dpyA1 GLY 35 H 0.06 0.12 0.07 -0.55 8.43 8.14 1dpyA1 GLY 35 HA2 0.06 0.01 0.29 -0.51 4.01 3.86 1dpyA1 GLY 35 HA3 0.04 0.02 0.43 -0.51 4.01 3.99 1dpyA1 THR 36 H 0.06 0.24 0.23 -0.55 8.28 8.25 1dpyA1 THR 36 HA 0.01 0.21 0.88 -0.75 4.39 4.73 1dpyA1 THR 36 HB -0.05 -0.01 0.05 -0.04 4.32 4.28 1dpyA1 THR 36 HG23 0.01 -0.00 0.04 -0.04 1.22 1.23 1dpyA1 PRO 37 HA 0.17 -0.12 0.35 -0.51 4.44 4.34 1dpyA1 PRO 37 HB2 -0.09 0.04 -0.10 -0.04 2.28 2.10 1dpyA1 PRO 37 HB3 0.01 -0.11 -0.37 -0.04 2.02 1.51 1dpyA1 PRO 37 HG2 -0.59 0.03 0.02 -0.04 2.03 1.46 1dpyA1 PRO 37 HG3 -0.49 0.09 0.00 -0.04 2.03 1.59 1dpyA1 PRO 37 HD2 -0.34 0.08 0.14 -0.04 3.68 3.52 1dpyA1 PRO 37 HD3 -0.44 0.26 0.18 -0.04 3.65 3.62 1dpyA1 VAL 38 H 0.06 -0.08 0.24 -0.55 8.24 7.91 1dpyA1 VAL 38 HA 0.00 0.28 0.73 -0.75 4.13 4.39 1dpyA1 VAL 38 HB -0.03 0.01 0.08 -0.04 2.12 2.14 1dpyA1 VAL 38 HG13 -0.02 0.03 0.03 -0.04 0.97 0.96 1dpyA1 VAL 38 HG23 -0.05 -0.04 0.14 -0.04 0.95 0.95 1dpyA1 ASP 39 H 0.07 -0.05 0.11 -0.55 8.40 7.97 1dpyA1 ASP 39 HA 0.03 0.33 0.72 -0.75 4.63 4.96 1dpyA1 ASP 39 HB2 0.07 -0.07 0.22 -0.04 2.71 2.89 1dpyA1 ASP 39 HB3 0.04 0.16 -0.07 -0.04 2.70 2.79 1dpyA1 GLU 40 H 0.06 0.23 0.16 -0.55 8.60 8.50 1dpyA1 GLU 40 HA 0.05 0.12 0.39 -0.75 4.29 4.10 1dpyA1 GLU 40 HB2 0.05 0.03 0.19 -0.04 2.09 2.31 1dpyA1 GLU 40 HB3 0.06 0.00 0.19 -0.04 1.99 2.21 1dpyA1 GLU 40 HG2 0.06 0.05 -0.09 -0.04 2.34 2.33 1dpyA1 GLU 40 HG3 0.05 -0.01 0.06 -0.04 2.34 2.40 1dpyA1 LEU 41 H 0.09 0.12 -0.08 -0.55 8.37 7.96 1dpyA1 LEU 41 HA 0.13 0.18 0.42 -0.75 4.35 4.32 1dpyA1 LEU 41 HB2 -0.02 0.29 0.10 -0.04 1.64 1.97 1dpyA1 LEU 41 HB3 0.02 -0.16 0.09 -0.04 1.64 1.55 1dpyA1 LEU 41 HG -0.17 -0.08 -0.26 -0.04 1.64 1.09 1dpyA1 LEU 41 HD13 -0.07 0.05 0.00 -0.04 0.93 0.86 1dpyA1 LEU 41 HD23 -0.96 0.02 -0.07 -0.04 0.89 -0.15 1dpyA1 ASP 42 H 0.21 0.03 -0.18 -0.55 8.40 7.91 1dpyA1 ASP 42 HA 0.25 0.09 0.39 -0.75 4.63 4.60 1dpyA1 ASP 42 HB2 0.20 -0.01 0.21 -0.04 2.71 3.07 1dpyA1 ASP 42 HB3 0.13 0.08 0.14 -0.04 2.70 3.00 1dpyA1 ARG 43 H 0.11 0.38 -0.51 -0.55 8.46 7.88 1dpyA1 ARG 43 HA 0.06 0.03 0.50 -0.75 4.34 4.18 1dpyA1 ARG 43 HB2 0.06 0.13 0.15 -0.04 1.90 2.20 1dpyA1 ARG 43 HB3 0.07 0.01 -0.04 -0.04 1.80 1.80 1dpyA1 ARG 43 HG2 -0.05 -0.02 0.02 -0.04 1.67 1.59 1dpyA1 ARG 43 HG3 -0.03 -0.02 -0.08 -0.04 1.67 1.49 1dpyA1 ARG 43 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 1dpyA1 ARG 43 HD3 -0.03 0.01 -0.06 -0.04 3.22 3.10 1dpyA1 CYS 44 H 0.16 0.35 -0.16 -0.55 8.50 8.30 1dpyA1 CYS 44 HA 0.10 0.02 0.39 -0.75 4.58 4.34 1dpyA1 CYS 44 HB2 0.41 0.24 0.21 -0.04 2.97 3.79 1dpyA1 CYS 44 HB3 0.21 -0.03 0.00 -0.04 2.97 3.12 1dpyA1 CYS 45 H 0.27 0.33 -0.22 -0.55 8.50 8.34 1dpyA1 CYS 45 HA 0.30 0.04 0.43 -0.75 4.58 4.59 1dpyA1 CYS 45 HB2 0.28 -0.02 -0.02 -0.04 2.97 3.18 1dpyA1 CYS 45 HB3 0.28 0.19 -0.35 -0.04 2.97 3.05 1dpyA1 TYR 46 H 0.20 0.38 -0.22 -0.55 8.29 8.09 1dpyA1 TYR 46 HA -0.31 0.07 0.37 -0.75 4.56 3.94 1dpyA1 TYR 46 HB2 -0.53 0.00 0.14 -0.04 3.06 2.63 1dpyA1 TYR 46 HB3 -0.13 0.11 0.24 -0.04 2.98 3.15 1dpyA1 TYR 46 HD2 -0.89 0.03 -0.05 -0.04 7.15 6.20 1dpyA1 TYR 46 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 1dpyA1 THR 47 H 0.13 0.58 -0.14 -0.55 8.28 8.30 1dpyA1 THR 47 HA -0.06 0.00 0.40 -0.75 4.39 3.98 1dpyA1 THR 47 HB 0.04 0.14 0.11 -0.04 4.32 4.56 1dpyA1 THR 47 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 1dpyA1 HIS 48 H 0.09 0.49 -0.17 -0.55 8.41 8.27 1dpyA1 HIS 48 HA -0.15 -0.01 0.37 -0.75 4.63 4.09 1dpyA1 HIS 48 HB2 -0.13 0.08 0.14 -0.04 3.26 3.31 1dpyA1 HIS 48 HB3 -0.07 0.14 0.14 -0.04 3.20 3.36 1dpyA1 HIS 48 HD2 -0.36 0.12 -0.17 -0.04 6.97 6.52 1dpyA1 HIS 48 HE1 -0.92 -0.02 -0.08 -0.04 7.75 6.68 1dpyA1 ASP 49 H -0.07 0.59 -0.24 -0.55 8.40 8.14 1dpyA1 ASP 49 HA -0.25 -0.02 0.44 -0.75 4.63 4.05 1dpyA1 ASP 49 HB2 -0.24 0.11 0.12 -0.04 2.71 2.66 1dpyA1 ASP 49 HB3 -0.11 -0.08 0.02 -0.04 2.70 2.49 1dpyA1 HIS 50 H -0.25 0.50 -0.07 -0.55 8.41 8.05 1dpyA1 HIS 50 HA -0.08 0.01 0.46 -0.75 4.63 4.26 1dpyA1 HIS 50 HB2 -0.23 0.13 0.17 -0.04 3.26 3.30 1dpyA1 HIS 50 HB3 -0.11 -0.06 0.02 -0.04 3.20 3.01 1dpyA1 HIS 50 HD2 -1.38 0.03 -0.11 -0.04 6.97 5.46 1dpyA1 HIS 50 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 1dpyA1 CYS 51 H -0.04 0.53 -0.35 -0.55 8.50 8.09 1dpyA1 CYS 51 HA 0.10 -0.00 0.41 -0.75 4.58 4.33 1dpyA1 CYS 51 HB2 -0.07 0.17 0.13 -0.04 2.97 3.16 1dpyA1 CYS 51 HB3 -0.08 0.12 0.12 -0.04 2.97 3.09 1dpyA1 TYR 52 H 0.04 0.51 -0.08 -0.55 8.29 8.21 1dpyA1 TYR 52 HA -0.05 0.00 0.50 -0.75 4.56 4.26 1dpyA1 TYR 52 HB2 -0.17 0.16 0.20 -0.04 3.06 3.20 1dpyA1 TYR 52 HB3 -0.09 -0.07 -0.01 -0.04 2.98 2.77 1dpyA1 TYR 52 HD2 -0.22 -0.06 -0.07 -0.04 7.15 6.76 1dpyA1 TYR 52 HE2 -0.21 -0.04 -0.09 -0.04 6.85 6.47 1dpyA1 ASN 53 H 0.07 0.57 -0.15 -0.55 8.53 8.48 1dpyA1 ASN 53 HA 0.04 -0.01 0.41 -0.75 4.76 4.44 1dpyA1 ASN 53 HB2 0.02 0.16 0.19 -0.04 2.88 3.21 1dpyA1 ASN 53 HB3 0.07 0.04 0.01 -0.04 2.79 2.87 1dpyA1 ASN 53 HD21 0.03 -0.03 0.01 -0.04 7.03 6.99 1dpyA1 ASN 53 HD22 0.05 0.01 0.00 -0.04 7.74 7.76 1dpyA1 GLU 54 H 0.11 0.40 -0.41 -0.55 8.60 8.16 1dpyA1 GLU 54 HA -0.01 0.02 0.48 -0.75 4.29 4.03 1dpyA1 GLU 54 HB2 0.31 0.20 0.19 -0.04 2.09 2.75 1dpyA1 GLU 54 HB3 0.07 -0.08 -0.02 -0.04 1.99 1.91 1dpyA1 GLU 54 HG2 0.05 -0.07 0.01 -0.04 2.34 2.29 1dpyA1 GLU 54 HG3 0.11 0.31 0.06 -0.04 2.34 2.78 1dpyA1 ALA 55 H 0.16 0.53 -0.05 -0.55 8.40 8.50 1dpyA1 ALA 55 HA -0.25 -0.05 0.33 -0.75 4.34 3.63 1dpyA1 ALA 55 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1dpyA1 GLU 56 H -0.03 0.39 -0.48 -0.55 8.60 7.93 1dpyA1 GLU 56 HA -0.06 0.27 0.59 -0.75 4.29 4.34 1dpyA1 GLU 56 HB2 -0.02 0.18 0.10 -0.04 2.09 2.31 1dpyA1 GLU 56 HB3 -0.03 -0.10 0.12 -0.04 1.99 1.94 1dpyA1 GLU 56 HG2 -0.04 -0.03 0.13 -0.04 2.34 2.36 1dpyA1 GLU 56 HG3 -0.01 0.22 0.09 -0.04 2.34 2.60 1dpyA1 LYS 57 H -0.10 0.58 -0.34 -0.55 8.42 8.00 1dpyA1 LYS 57 HA -0.06 0.02 0.51 -0.75 4.32 4.04 1dpyA1 LYS 57 HB2 -0.12 0.08 0.09 -0.04 1.87 1.88 1dpyA1 LYS 57 HB3 -0.07 -0.11 0.17 -0.04 1.79 1.74 1dpyA1 LYS 57 HG2 -0.05 0.22 0.20 -0.04 1.46 1.80 1dpyA1 LYS 57 HG3 -0.04 -0.09 0.07 -0.04 1.46 1.35 1dpyA1 LYS 57 HD2 -0.03 -0.07 0.02 -0.04 1.69 1.56 1dpyA1 LYS 57 HD3 -0.03 -0.00 -0.15 -0.04 1.68 1.45 1dpyA1 LYS 57 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.88 1dpyA1 LYS 57 HE3 -0.00 -0.08 -0.01 -0.04 2.99 2.85 1dpyA1 ILE 58 H -0.12 0.36 -0.67 -0.55 8.25 7.26 1dpyA1 ILE 58 HA -0.12 0.11 0.77 -0.75 4.18 4.18 1dpyA1 ILE 58 HB -0.15 0.25 0.13 -0.04 1.89 2.08 1dpyA1 ILE 58 HG12 -0.25 -0.02 -0.07 -0.04 1.49 1.10 1dpyA1 ILE 58 HG13 -0.39 0.09 -0.15 -0.04 1.21 0.71 1dpyA1 ILE 58 HG23 -0.09 -0.02 -0.19 -0.04 0.93 0.59 1dpyA1 ILE 58 HD13 -0.43 -0.04 -0.11 -0.04 0.88 0.25 1dpyA1 PRO 59 HA -0.04 -0.02 0.41 -0.51 4.44 4.28 1dpyA1 PRO 59 HB2 -0.03 -0.03 0.09 -0.04 2.28 2.27 1dpyA1 PRO 59 HB3 -0.03 0.00 0.07 -0.04 2.02 2.03 1dpyA1 PRO 59 HG2 -0.04 0.01 0.09 -0.04 2.03 2.05 1dpyA1 PRO 59 HG3 -0.04 0.06 0.07 -0.04 2.03 2.09 1dpyA1 PRO 59 HD2 -0.06 0.02 0.20 -0.04 3.68 3.80 1dpyA1 PRO 59 HD3 -0.07 0.32 0.24 -0.04 3.65 4.10 1dpyA1 GLY 60 H -0.03 0.10 0.19 -0.55 8.43 8.15 1dpyA1 GLY 60 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.80 1dpyA1 GLY 60 HA3 -0.02 -0.01 0.40 -0.51 4.01 3.87 1dpyA1 CYS 61 H -0.04 0.26 -0.04 -0.55 8.50 8.14 1dpyA1 CYS 61 HA -0.03 0.02 0.91 -0.75 4.58 4.72 1dpyA1 CYS 61 HB2 -0.06 -0.00 -0.34 -0.04 2.97 2.53 1dpyA1 CYS 61 HB3 -0.07 0.27 0.22 -0.04 2.97 3.34 1dpyA1 ASN 62 H -0.04 0.16 0.03 -0.55 8.53 8.14 1dpyA1 ASN 62 HA -0.05 0.31 0.92 -0.75 4.76 5.18 1dpyA1 ASN 62 HB2 -0.03 0.07 -0.03 -0.04 2.88 2.86 1dpyA1 ASN 62 HB3 -0.03 -0.08 0.16 -0.04 2.79 2.80 1dpyA1 ASN 62 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 1dpyA1 ASN 62 HD22 -0.01 0.05 0.01 -0.04 7.74 7.74 1dpyA1 PRO 63 HA -0.26 0.13 0.31 -0.51 4.44 4.11 1dpyA1 PRO 63 HB2 -1.00 0.04 -0.03 -0.04 2.28 1.24 1dpyA1 PRO 63 HB3 -0.87 0.06 0.09 -0.04 2.02 1.25 1dpyA1 PRO 63 HG2 -0.06 -0.06 0.04 -0.04 2.03 1.91 1dpyA1 PRO 63 HG3 -0.12 0.12 0.04 -0.04 2.03 2.04 1dpyA1 PRO 63 HD2 -0.07 0.08 0.24 -0.04 3.68 3.89 1dpyA1 PRO 63 HD3 -0.14 0.27 0.03 -0.04 3.65 3.77 1dpyA1 ASN 64 H -0.04 0.03 -0.32 -0.55 8.53 7.65 1dpyA1 ASN 64 HA 0.05 0.10 0.56 -0.75 4.76 4.72 1dpyA1 ASN 64 HB2 0.01 -0.03 0.06 -0.04 2.88 2.87 1dpyA1 ASN 64 HB3 0.03 -0.01 0.03 -0.04 2.79 2.81 1dpyA1 ASN 64 HD21 0.04 0.06 0.00 -0.04 7.03 7.09 1dpyA1 ASN 64 HD22 0.02 -0.02 0.02 -0.04 7.74 7.71 1dpyA1 ILE 65 H -0.02 0.04 -0.02 -0.55 8.25 7.69 1dpyA1 ILE 65 HA -0.02 0.14 0.77 -0.75 4.18 4.31 1dpyA1 ILE 65 HB -0.02 0.00 0.06 -0.04 1.89 1.89 1dpyA1 ILE 65 HG12 -0.02 -0.07 0.11 -0.04 1.49 1.47 1dpyA1 ILE 65 HG13 -0.02 0.07 -0.11 -0.04 1.21 1.12 1dpyA1 ILE 65 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1dpyA1 ILE 65 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 1dpyA1 LYS 66 H -0.03 0.51 0.02 -0.55 8.42 8.36 1dpyA1 LYS 66 HA -0.02 -0.06 0.37 -0.75 4.32 3.87 1dpyA1 LYS 66 HB2 -0.02 0.09 0.05 -0.04 1.87 1.95 1dpyA1 LYS 66 HB3 0.03 0.04 -0.11 -0.04 1.79 1.71 1dpyA1 LYS 66 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 1dpyA1 LYS 66 HG3 0.01 -0.06 -0.11 -0.04 1.46 1.26 1dpyA1 LYS 66 HD2 0.07 -0.01 -0.45 -0.04 1.69 1.26 1dpyA1 LYS 66 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1dpyA1 LYS 66 HE2 0.04 -0.22 -0.09 -0.04 2.99 2.68 1dpyA1 LYS 66 HE3 0.05 0.03 -0.02 -0.04 2.99 3.01 1dpyA1 THR 67 H -0.03 0.08 0.24 -0.55 8.28 8.02 1dpyA1 THR 67 HA -0.23 0.17 0.83 -0.75 4.39 4.42 1dpyA1 THR 67 HB -0.04 -0.06 0.21 -0.04 4.32 4.39 1dpyA1 THR 67 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.99 1dpyA1 TYR 68 H -0.66 0.19 0.13 -0.55 8.29 7.41 1dpyA1 TYR 68 HA 0.04 0.13 0.87 -0.75 4.56 4.85 1dpyA1 TYR 68 HB2 0.06 -0.10 0.15 -0.04 3.06 3.12 1dpyA1 TYR 68 HB3 0.02 -0.04 0.02 -0.04 2.98 2.95 1dpyA1 TYR 68 HD2 0.09 -0.02 -0.31 -0.04 7.15 6.87 1dpyA1 TYR 68 HE2 -0.24 0.07 -0.14 -0.04 6.85 6.49 1dpyA1 SER 69 H 0.28 0.12 0.18 -0.55 8.46 8.49 1dpyA1 SER 69 HA 0.17 0.25 0.98 -0.75 4.49 5.14 1dpyA1 SER 69 HB2 0.10 -0.13 0.08 -0.04 3.95 3.96 1dpyA1 SER 69 HB3 0.06 0.06 0.02 -0.04 3.93 4.03 1dpyA1 TYR 70 H 0.01 0.41 0.27 -0.55 8.29 8.43 1dpyA1 TYR 70 HA 0.06 0.04 0.80 -0.75 4.56 4.70 1dpyA1 TYR 70 HB2 0.07 0.13 0.11 -0.04 3.06 3.33 1dpyA1 TYR 70 HB3 0.18 -0.01 -0.25 -0.04 2.98 2.85 1dpyA1 TYR 70 HD2 0.17 -0.00 -0.24 -0.04 7.15 7.03 1dpyA1 TYR 70 HE2 0.04 0.00 -0.14 -0.04 6.85 6.71 1dpyA1 THR 71 H 0.12 0.57 0.40 -0.55 8.28 8.82 1dpyA1 THR 71 HA -0.24 0.18 0.97 -0.75 4.39 4.54 1dpyA1 THR 71 HB -0.05 -0.01 -0.10 -0.04 4.32 4.12 1dpyA1 THR 71 HG23 0.02 0.01 -0.07 -0.04 1.22 1.15 1dpyA1 CYS 72 H -0.06 0.19 0.12 -0.55 8.50 8.20 1dpyA1 CYS 72 HA 0.09 0.45 1.13 -0.75 4.58 5.50 1dpyA1 CYS 72 HB2 0.20 0.02 -0.09 -0.04 2.97 3.06 1dpyA1 CYS 72 HB3 0.06 -0.04 0.11 -0.04 2.97 3.05 1dpyA1 THR 73 H 0.04 0.73 0.04 -0.55 8.28 8.54 1dpyA1 THR 73 HA 0.01 0.12 0.78 -0.75 4.39 4.56 1dpyA1 THR 73 HB 0.02 -0.01 0.15 -0.04 4.32 4.44 1dpyA1 THR 73 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1dpyA1 GLN 74 H 0.03 0.17 -0.24 -0.55 8.47 7.88 1dpyA1 GLN 74 HA 0.03 0.01 0.27 -0.75 4.36 3.92 1dpyA1 GLN 74 HB2 0.03 -0.03 0.10 -0.04 2.15 2.21 1dpyA1 GLN 74 HB3 0.02 -0.07 0.08 -0.04 2.02 2.01 1dpyA1 GLN 74 HG2 0.02 -0.07 -0.22 -0.04 2.40 2.09 1dpyA1 GLN 74 HG3 0.03 0.37 0.12 -0.04 2.39 2.87 1dpyA1 GLN 74 HE21 0.03 -0.08 0.07 -0.04 6.97 6.95 1dpyA1 GLN 74 HE22 0.03 0.34 0.05 -0.04 7.69 8.07 1dpyA1 PRO 75 HA 0.03 0.22 0.23 -0.51 4.44 4.41 1dpyA1 PRO 75 HB2 0.02 0.08 0.28 -0.04 2.28 2.62 1dpyA1 PRO 75 HB3 0.02 0.09 0.14 -0.04 2.02 2.23 1dpyA1 PRO 75 HG2 0.02 -0.03 -0.01 -0.04 2.03 1.96 1dpyA1 PRO 75 HG3 0.02 -0.01 0.09 -0.04 2.03 2.09 1dpyA1 PRO 75 HD2 0.02 0.05 0.38 -0.04 3.68 4.08 1dpyA1 PRO 75 HD3 0.02 0.05 0.09 -0.04 3.65 3.77 1dpyA1 ASN 76 H 0.03 0.69 -0.18 -0.55 8.53 8.52 1dpyA1 ASN 76 HA 0.03 0.15 0.81 -0.75 4.76 5.00 1dpyA1 ASN 76 HB2 0.02 0.02 0.09 -0.04 2.88 2.97 1dpyA1 ASN 76 HB3 0.02 -0.02 -0.06 -0.04 2.79 2.69 1dpyA1 ASN 76 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 1dpyA1 ASN 76 HD22 0.02 0.20 0.00 -0.04 7.74 7.91 1dpyA1 LEU 77 H 0.03 0.22 0.19 -0.55 8.37 8.26 1dpyA1 LEU 77 HA 0.12 0.31 1.03 -0.75 4.35 5.05 1dpyA1 LEU 77 HB2 0.03 0.00 0.11 -0.04 1.64 1.73 1dpyA1 LEU 77 HB3 0.06 -0.04 -0.03 -0.04 1.64 1.58 1dpyA1 LEU 77 HG 0.06 0.01 -0.26 -0.04 1.64 1.41 1dpyA1 LEU 77 HD13 -0.00 0.06 0.03 -0.04 0.93 0.97 1dpyA1 LEU 77 HD23 0.15 0.01 -0.05 -0.04 0.89 0.95 1dpyA1 THR 78 H 0.15 0.48 0.31 -0.55 8.28 8.67 1dpyA1 THR 78 HA 0.04 0.19 0.88 -0.75 4.39 4.75 1dpyA1 THR 78 HB 0.05 -0.10 0.05 -0.04 4.32 4.27 1dpyA1 THR 78 HG23 0.03 0.00 -0.21 -0.04 1.22 1.00 1dpyA1 CYS 79 H 0.02 0.25 0.10 -0.55 8.50 8.32 1dpyA1 CYS 79 HA 0.11 0.15 1.00 -0.75 4.58 5.09 1dpyA1 CYS 79 HB2 -0.03 0.03 0.18 -0.04 2.97 3.11 1dpyA1 CYS 79 HB3 -0.04 0.02 0.09 -0.04 2.97 2.99 1dpyA1 THR 80 H 0.09 0.26 0.03 -0.55 8.28 8.12 1dpyA1 THR 80 HA 0.03 0.17 0.50 -0.75 4.39 4.33 1dpyA1 THR 80 HB 0.03 -0.01 -0.02 -0.04 4.32 4.28 1dpyA1 THR 80 HG23 0.03 0.02 -0.16 -0.04 1.22 1.06 1dpyA1 ASP 81 H 0.06 0.14 -0.07 -0.55 8.40 7.98 1dpyA1 ASP 81 HA 0.04 -0.05 0.36 -0.75 4.63 4.22 1dpyA1 ASP 81 HB2 0.03 0.09 -0.12 -0.04 2.71 2.67 1dpyA1 ASP 81 HB3 0.05 -0.08 -0.01 -0.04 2.70 2.62 1dpyA1 SER 82 H 0.02 -0.20 0.23 -0.55 8.46 7.97 1dpyA1 SER 82 HA 0.01 0.24 0.78 -0.75 4.49 4.77 1dpyA1 SER 82 HB2 0.01 0.16 -0.12 -0.04 3.95 3.95 1dpyA1 SER 82 HB3 0.01 -0.08 0.07 -0.04 3.93 3.89 1dpyA1 ALA 83 H 0.02 -0.06 0.19 -0.55 8.40 8.00 1dpyA1 ALA 83 HA 0.01 0.18 0.53 -0.75 4.34 4.31 1dpyA1 ALA 83 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 1dpyA1 ASP 84 H 0.02 -0.02 0.02 -0.55 8.40 7.87 1dpyA1 ASP 84 HA 0.01 0.13 0.53 -0.75 4.63 4.54 1dpyA1 ASP 84 HB2 0.03 0.07 0.12 -0.04 2.71 2.89 1dpyA1 ASP 84 HB3 0.04 -0.07 0.14 -0.04 2.70 2.77 1dpyA1 THR 85 H 0.01 0.25 0.20 -0.55 8.28 8.19 1dpyA1 THR 85 HA 0.03 0.14 0.31 -0.75 4.39 4.12 1dpyA1 THR 85 HB -0.02 -0.00 0.10 -0.04 4.32 4.36 1dpyA1 THR 85 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1dpyA1 CYS 86 H 0.00 0.13 -0.05 -0.55 8.50 8.03 1dpyA1 CYS 86 HA 0.01 0.15 0.36 -0.75 4.58 4.34 1dpyA1 CYS 86 HB2 -0.02 0.15 0.03 -0.04 2.97 3.09 1dpyA1 CYS 86 HB3 0.01 -0.11 0.06 -0.04 2.97 2.89 1dpyA1 ALA 87 H 0.05 0.04 -0.30 -0.55 8.40 7.64 1dpyA1 ALA 87 HA 0.14 0.12 0.23 -0.75 4.34 4.07 1dpyA1 ALA 87 HB3 0.11 -0.00 0.03 -0.04 1.41 1.51 1dpyA1 GLN 88 H 0.04 0.44 -0.36 -0.55 8.47 8.05 1dpyA1 GLN 88 HA -0.02 0.02 0.37 -0.75 4.36 3.98 1dpyA1 GLN 88 HB2 0.02 -0.03 -0.18 -0.04 2.15 1.92 1dpyA1 GLN 88 HB3 0.05 0.05 0.15 -0.04 2.02 2.23 1dpyA1 GLN 88 HG2 0.02 -0.03 -0.31 -0.04 2.40 2.04 1dpyA1 GLN 88 HG3 0.00 0.09 -0.05 -0.04 2.39 2.39 1dpyA1 GLN 88 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.93 1dpyA1 GLN 88 HE22 0.07 -0.02 -0.07 -0.04 7.69 7.62 1dpyA1 PHE 89 H 0.15 0.75 0.03 -0.55 8.34 8.72 1dpyA1 PHE 89 HA -0.07 -0.00 0.36 -0.75 4.62 4.16 1dpyA1 PHE 89 HB2 -0.05 0.00 0.10 -0.04 3.15 3.16 1dpyA1 PHE 89 HB3 -0.06 0.07 0.12 -0.04 3.06 3.14 1dpyA1 PHE 89 HD2 -0.06 -0.00 -0.14 -0.04 7.28 7.03 1dpyA1 PHE 89 HE2 -0.04 0.09 -0.02 -0.04 7.38 7.36 1dpyA1 PHE 89 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.21 1dpyA1 LEU 90 H 0.08 0.74 -0.18 -0.55 8.37 8.47 1dpyA1 LEU 90 HA -0.07 0.01 0.39 -0.75 4.35 3.92 1dpyA1 LEU 90 HB2 0.04 0.10 0.03 -0.04 1.64 1.77 1dpyA1 LEU 90 HB3 0.05 -0.02 -0.00 -0.04 1.64 1.62 1dpyA1 LEU 90 HG 0.07 0.01 -0.12 -0.04 1.64 1.56 1dpyA1 LEU 90 HD13 -0.37 -0.02 0.01 -0.04 0.93 0.50 1dpyA1 LEU 90 HD23 0.04 0.02 -0.15 -0.04 0.89 0.76 1dpyA1 CYS 91 H -0.31 0.64 -0.18 -0.55 8.50 8.10 1dpyA1 CYS 91 HA -1.19 -0.01 0.41 -0.75 4.58 3.04 1dpyA1 CYS 91 HB2 -0.71 0.05 0.17 -0.04 2.97 2.44 1dpyA1 CYS 91 HB3 -0.30 0.13 0.19 -0.04 2.97 2.95 1dpyA1 GLU 92 H -0.25 0.58 -0.19 -0.55 8.60 8.19 1dpyA1 GLU 92 HA -0.17 -0.04 0.36 -0.75 4.29 3.68 1dpyA1 GLU 92 HB2 -0.18 0.09 0.11 -0.04 2.09 2.06 1dpyA1 GLU 92 HB3 -0.36 0.16 0.13 -0.04 1.99 1.87 1dpyA1 GLU 92 HG2 -0.13 -0.05 0.04 -0.04 2.34 2.16 1dpyA1 GLU 92 HG3 -0.15 -0.01 -0.01 -0.04 2.34 2.13 1dpyA1 CYS 93 H -0.31 0.49 -0.22 -0.55 8.50 7.92 1dpyA1 CYS 93 HA -0.18 -0.01 0.36 -0.75 4.58 4.00 1dpyA1 CYS 93 HB2 -0.07 0.19 0.17 -0.04 2.97 3.23 1dpyA1 CYS 93 HB3 -0.01 -0.04 -0.02 -0.04 2.97 2.85 1dpyA1 ASP 94 H -0.12 0.50 -0.08 -0.55 8.40 8.16 1dpyA1 ASP 94 HA -0.20 -0.00 0.42 -0.75 4.63 4.10 1dpyA1 ASP 94 HB2 -0.08 0.10 0.13 -0.04 2.71 2.81 1dpyA1 ASP 94 HB3 0.24 -0.06 -0.04 -0.04 2.70 2.80 1dpyA1 ARG 95 H -0.14 0.77 -0.07 -0.55 8.46 8.46 1dpyA1 ARG 95 HA -0.05 0.00 0.39 -0.75 4.34 3.92 1dpyA1 ARG 95 HB2 -0.10 -0.03 0.02 -0.04 1.90 1.75 1dpyA1 ARG 95 HB3 -0.11 0.09 0.10 -0.04 1.80 1.84 1dpyA1 ARG 95 HG2 -0.05 0.01 -0.24 -0.04 1.67 1.35 1dpyA1 ARG 95 HG3 -0.03 -0.05 -0.01 -0.04 1.67 1.54 1dpyA1 ARG 95 HD2 -0.02 -0.12 -0.23 -0.04 3.22 2.82 1dpyA1 ARG 95 HD3 -0.05 0.01 -0.07 -0.04 3.22 3.06 1dpyA1 THR 96 H -0.11 0.66 -0.17 -0.55 8.28 8.12 1dpyA1 THR 96 HA -0.08 -0.02 0.38 -0.75 4.39 3.92 1dpyA1 THR 96 HB -0.10 0.15 0.15 -0.04 4.32 4.48 1dpyA1 THR 96 HG23 -0.07 -0.04 -0.07 -0.04 1.22 1.01 1dpyA1 ALA 97 H -0.13 0.52 -0.14 -0.55 8.40 8.09 1dpyA1 ALA 97 HA -0.39 -0.00 0.47 -0.75 4.34 3.66 1dpyA1 ALA 97 HB3 -0.48 0.01 0.08 -0.04 1.41 0.98 1dpyA1 ALA 98 H -0.13 0.71 -0.06 -0.55 8.40 8.37 1dpyA1 ALA 98 HA -0.29 -0.04 0.35 -0.75 4.34 3.60 1dpyA1 ALA 98 HB3 -0.05 0.04 0.03 -0.04 1.41 1.38 1dpyA1 ILE 99 H -0.10 0.61 -0.10 -0.55 8.25 8.11 1dpyA1 ILE 99 HA -0.02 0.05 0.42 -0.75 4.18 3.88 1dpyA1 ILE 99 HB -0.05 0.09 0.14 -0.04 1.89 2.02 1dpyA1 ILE 99 HG12 -0.01 0.01 0.08 -0.04 1.49 1.52 1dpyA1 ILE 99 HG13 -0.04 0.09 0.13 -0.04 1.21 1.35 1dpyA1 ILE 99 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1dpyA1 ILE 99 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.78 1dpyA1 CYS 100 H -0.14 0.54 -0.20 -0.55 8.50 8.16 1dpyA1 CYS 100 HA 0.00 -0.03 0.41 -0.75 4.58 4.21 1dpyA1 CYS 100 HB2 -0.09 0.24 0.21 -0.04 2.97 3.28 1dpyA1 CYS 100 HB3 -0.18 0.08 0.23 -0.04 2.97 3.06 1dpyA1 PHE 101 H -0.19 0.83 -0.02 -0.55 8.34 8.40 1dpyA1 PHE 101 HA -0.06 -0.10 0.34 -0.75 4.62 4.05 1dpyA1 PHE 101 HB2 -0.21 0.20 0.13 -0.04 3.15 3.23 1dpyA1 PHE 101 HB3 -0.33 -0.07 -0.07 -0.04 3.06 2.54 1dpyA1 PHE 101 HD2 -0.42 -0.05 -0.06 -0.04 7.28 6.71 1dpyA1 PHE 101 HE2 -0.21 -0.08 -0.16 -0.04 7.38 6.89 1dpyA1 PHE 101 HZ -0.10 -0.02 -0.11 -0.04 7.32 7.06 1dpyA1 ALA 102 H 0.10 0.46 -0.25 -0.55 8.40 8.15 1dpyA1 ALA 102 HA 0.12 -0.07 0.45 -0.75 4.34 4.09 1dpyA1 ALA 102 HB3 0.05 0.01 -0.01 -0.04 1.41 1.43 1dpyA1 SER 103 H 0.07 0.39 -0.24 -0.55 8.46 8.13 1dpyA1 SER 103 HA 0.04 0.08 0.73 -0.75 4.49 4.59 1dpyA1 SER 103 HB2 0.04 0.07 0.13 -0.04 3.95 4.14 1dpyA1 SER 103 HB3 0.03 -0.12 0.06 -0.04 3.93 3.86 1dpyA1 ALA 104 H 0.10 0.41 -0.08 -0.55 8.40 8.28 1dpyA1 ALA 104 HA 0.06 0.04 0.61 -0.75 4.34 4.30 1dpyA1 ALA 104 HB3 0.09 -0.05 0.02 -0.04 1.41 1.44 1dpyA1 PRO 105 HA 0.08 0.20 0.60 -0.51 4.44 4.81 1dpyA1 PRO 105 HB2 0.06 -0.05 0.01 -0.04 2.28 2.26 1dpyA1 PRO 105 HB3 0.05 0.10 0.10 -0.04 2.02 2.23 1dpyA1 PRO 105 HG2 0.06 -0.15 0.09 -0.04 2.03 1.99 1dpyA1 PRO 105 HG3 0.05 0.05 0.10 -0.04 2.03 2.19 1dpyA1 PRO 105 HD2 0.06 -0.05 0.26 -0.04 3.68 3.91 1dpyA1 PRO 105 HD3 0.05 0.26 0.19 -0.04 3.65 4.10 1dpyA1 TYR 106 H 0.14 0.20 0.08 -0.55 8.29 8.16 1dpyA1 TYR 106 HA -0.07 0.14 0.86 -0.75 4.56 4.74 1dpyA1 TYR 106 HB2 -0.10 0.13 -0.08 -0.04 3.06 2.98 1dpyA1 TYR 106 HB3 -0.05 -0.02 0.19 -0.04 2.98 3.05 1dpyA1 TYR 106 HD2 -0.20 -0.03 -0.13 -0.04 7.15 6.75 1dpyA1 TYR 106 HE2 -0.39 0.03 -0.12 -0.04 6.85 6.33 1dpyA1 ASN 107 H 0.09 0.19 -0.03 -0.55 8.53 8.23 1dpyA1 ASN 107 HA 0.07 0.17 0.68 -0.75 4.76 4.92 1dpyA1 ASN 107 HB2 0.01 -0.08 0.25 -0.04 2.88 3.02 1dpyA1 ASN 107 HB3 0.01 0.05 0.12 -0.04 2.79 2.93 1dpyA1 ASN 107 HD21 0.07 0.01 0.01 -0.04 7.03 7.07 1dpyA1 ASN 107 HD22 0.09 -0.05 0.05 -0.04 7.74 7.79 1dpyA1 SER 108 H 0.13 0.34 0.15 -0.55 8.46 8.53 1dpyA1 SER 108 HA 0.09 0.09 0.24 -0.75 4.49 4.15 1dpyA1 SER 108 HB2 0.11 0.05 0.12 -0.04 3.95 4.19 1dpyA1 SER 108 HB3 0.20 0.05 0.12 -0.04 3.93 4.26 1dpyA1 ASN 109 H -0.01 -0.12 -0.97 -0.55 8.53 6.89 1dpyA1 ASN 109 HA -0.04 0.16 0.49 -0.75 4.76 4.61 1dpyA1 ASN 109 HB2 -0.05 0.02 -0.06 -0.04 2.88 2.75 1dpyA1 ASN 109 HB3 -0.03 0.04 0.06 -0.04 2.79 2.82 1dpyA1 ASN 109 HD21 0.02 0.02 0.01 -0.04 7.03 7.03 1dpyA1 ASN 109 HD22 0.00 0.07 -0.08 -0.04 7.74 7.69 1dpyA1 ASN 110 H -0.16 0.47 0.03 -0.55 8.53 8.32 1dpyA1 ASN 110 HA -0.23 0.13 0.48 -0.75 4.76 4.38 1dpyA1 ASN 110 HB2 -0.58 0.06 0.13 -0.04 2.88 2.44 1dpyA1 ASN 110 HB3 -0.55 -0.14 0.23 -0.04 2.79 2.28 1dpyA1 ASN 110 HD21 -0.07 0.03 -0.03 -0.04 7.03 6.92 1dpyA1 ASN 110 HD22 -0.14 0.09 -0.02 -0.04 7.74 7.62 1dpyA1 ILE 111 H -0.18 0.24 -1.02 -0.55 8.25 6.74 1dpyA1 ILE 111 HA -0.24 -0.00 0.71 -0.75 4.18 3.88 1dpyA1 ILE 111 HB -0.04 0.18 0.10 -0.04 1.89 2.09 1dpyA1 ILE 111 HG12 0.10 0.01 -0.03 -0.04 1.49 1.53 1dpyA1 ILE 111 HG13 -0.05 -0.17 -0.07 -0.04 1.21 0.89 1dpyA1 ILE 111 HG23 0.01 0.04 -0.04 -0.04 0.93 0.90 1dpyA1 ILE 111 HD13 0.25 -0.00 0.04 -0.04 0.88 1.13 1dpyA1 MET 112 H -0.08 0.29 0.05 -0.55 8.47 8.18 1dpyA1 MET 112 HA -0.06 0.02 0.26 -0.75 4.52 3.99 1dpyA1 MET 112 HB2 -0.03 -0.03 -0.11 -0.04 2.15 1.94 1dpyA1 MET 112 HB3 -0.04 0.04 0.12 -0.04 2.03 2.11 1dpyA1 MET 112 HG2 -0.03 -0.00 -0.07 -0.04 2.63 2.49 1dpyA1 MET 112 HG3 -0.02 0.03 -0.01 -0.04 2.56 2.52 1dpyA1 MET 112 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 1dpyA1 LEU 113 H -0.09 0.25 -0.14 -0.55 8.37 7.85 1dpyA1 LEU 113 HA -0.06 0.26 0.62 -0.75 4.35 4.42 1dpyA1 LEU 113 HB2 -0.07 -0.06 0.05 -0.04 1.64 1.51 1dpyA1 LEU 113 HB3 -0.10 0.27 -0.39 -0.04 1.64 1.37 1dpyA1 LEU 113 HG -0.08 -0.10 -0.02 -0.04 1.64 1.40 1dpyA1 LEU 113 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 1dpyA1 LEU 113 HD23 -0.18 0.02 -0.17 -0.04 0.89 0.53 1dpyA1 SER 115 HA -0.04 -0.28 -32.20 -0.75 4.49 -28.78 1dpyA1 SER 115 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.95 1dpyA1 SER 115 HB3 -0.04 0.04 -0.01 -0.04 3.93 3.88 1dpyA1 SER 116 H -0.04 0.02 -0.29 -0.55 8.46 7.60 1dpyA1 SER 116 HA -0.03 0.17 0.41 -0.75 4.49 4.29 1dpyA1 SER 116 HB2 -0.03 -0.07 0.14 -0.04 3.95 3.96 1dpyA1 SER 116 HB3 -0.04 0.07 0.09 -0.04 3.93 4.01 1dpyA1 THR 117 H -0.02 0.14 0.10 -0.55 8.28 7.96 1dpyA1 THR 117 HA -0.01 0.14 0.27 -0.75 4.39 4.03 1dpyA1 THR 117 HB -0.01 -0.01 0.00 -0.04 4.32 4.26 1dpyA1 THR 117 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 1dpyA1 SER 118 H -0.02 -0.03 -0.41 -0.55 8.46 7.45 1dpyA1 SER 118 HA -0.01 0.06 0.30 -0.75 4.49 4.08 1dpyA1 SER 118 HB2 -0.04 0.02 -0.05 -0.04 3.95 3.84 1dpyA1 SER 118 HB3 -0.02 0.05 0.02 -0.04 3.93 3.93 1dpyA1 CYS 119 H -0.03 0.34 -0.51 -0.55 8.50 7.75 1dpyA1 CYS 119 HA -0.01 0.17 0.77 -0.75 4.58 4.76 1dpyA1 CYS 119 HB2 -0.05 0.06 0.10 -0.04 2.97 3.04 1dpyA1 CYS 119 HB3 -0.07 0.06 0.10 -0.04 2.97 3.01 1dpyA1 GLN 120 H 0.00 0.27 -0.39 -0.55 8.47 7.80 1dpyA1 GLN 120 HA -0.00 0.11 0.09 -0.75 4.36 3.81 1dpyA1 GLN 120 HB2 0.02 -0.14 0.07 -0.04 2.15 2.06 1dpyA1 GLN 120 HB3 0.02 0.00 0.06 -0.04 2.02 2.06 1dpyA1 GLN 120 HG2 0.01 0.09 0.06 -0.04 2.40 2.52 1dpyA1 GLN 120 HG3 0.02 -0.04 0.04 -0.04 2.39 2.37 1dpyA1 GLN 120 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1dpyA1 GLN 120 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65