============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 21 1.000 -7.339 -2.146 -3.454 -99.200 -91.000 TYR 31 0.840 8.701 4.535 1.192 -99.200 -91.000 TYR 32 0.840 7.586 0.234 -1.867 -99.200 -91.000 TRP 44 1.040 4.386 -0.014 -5.904 -99.200 -91.000 TRP6 44 1.020 3.461 -1.021 -3.995 -99.200 -91.000 HIS 48 0.900 4.329 -3.990 -4.726 -99.200 -91.000 PHE 54 1.000 -1.841 -4.498 -2.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dagA8 GLY 1 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.67 2dagA8 GLY 1 HA3 -0.00 -0.03 0.14 -0.51 4.01 3.61 2dagA8 SER 2 H -0.00 0.19 -0.05 -0.55 8.46 8.05 2dagA8 SER 2 HA -0.00 0.04 0.47 -0.75 4.49 4.24 2dagA8 SER 2 HB2 -0.00 -0.04 -0.15 -0.04 3.95 3.71 2dagA8 SER 2 HB3 -0.00 -0.06 0.02 -0.04 3.93 3.85 2dagA8 SER 3 H -0.00 0.20 -0.07 -0.55 8.46 8.04 2dagA8 SER 3 HA -0.00 0.05 0.55 -0.75 4.49 4.33 2dagA8 SER 3 HB2 -0.00 -0.05 -0.12 -0.04 3.95 3.74 2dagA8 SER 3 HB3 -0.01 0.08 0.09 -0.04 3.93 4.05 2dagA8 GLY 4 H -0.00 0.08 0.01 -0.55 8.43 7.97 2dagA8 GLY 4 HA2 -0.00 0.12 0.46 -0.51 4.01 4.07 2dagA8 GLY 4 HA3 -0.00 -0.08 0.37 -0.51 4.01 3.79 2dagA8 SER 5 H -0.01 0.02 0.07 -0.55 8.46 8.00 2dagA8 SER 5 HA -0.01 -0.06 0.41 -0.75 4.49 4.08 2dagA8 SER 5 HB2 -0.01 0.27 -0.13 -0.04 3.95 4.04 2dagA8 SER 5 HB3 -0.01 0.06 0.00 -0.04 3.93 3.94 2dagA8 SER 6 H -0.01 0.03 0.12 -0.55 8.46 8.06 2dagA8 SER 6 HA -0.01 0.12 0.47 -0.75 4.49 4.32 2dagA8 SER 6 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.96 2dagA8 SER 6 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 2dagA8 GLY 7 H -0.01 0.16 0.03 -0.55 8.43 8.07 2dagA8 GLY 7 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 2dagA8 GLY 7 HA3 -0.01 0.10 0.45 -0.51 4.01 4.04 2dagA8 LEU 8 H -0.01 0.11 0.07 -0.55 8.37 7.99 2dagA8 LEU 8 HA -0.02 0.06 0.30 -0.75 4.35 3.94 2dagA8 LEU 8 HB2 -0.02 0.01 -0.31 -0.04 1.64 1.28 2dagA8 LEU 8 HB3 -0.03 0.06 -0.06 -0.04 1.64 1.57 2dagA8 LEU 8 HG -0.03 -0.16 0.01 -0.04 1.64 1.41 2dagA8 LEU 8 HD13 0.02 0.03 -0.10 -0.04 0.93 0.84 2dagA8 LEU 8 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.76 2dagA8 ASP 9 H -0.02 0.15 0.06 -0.55 8.40 8.04 2dagA8 ASP 9 HA -0.01 0.31 1.03 -0.75 4.63 5.20 2dagA8 ASP 9 HB2 -0.02 0.02 0.08 -0.04 2.71 2.75 2dagA8 ASP 9 HB3 -0.01 -0.20 0.03 -0.04 2.70 2.48 2dagA8 GLU 10 H -0.01 0.36 0.10 -0.55 8.60 8.50 2dagA8 GLU 10 HA -0.01 0.10 0.50 -0.75 4.29 4.12 2dagA8 GLU 10 HB2 -0.01 0.02 0.03 -0.04 2.09 2.08 2dagA8 GLU 10 HB3 -0.02 0.13 0.07 -0.04 1.99 2.13 2dagA8 GLU 10 HG2 -0.01 0.03 0.13 -0.04 2.34 2.45 2dagA8 GLU 10 HG3 -0.00 -0.02 -0.08 -0.04 2.34 2.19 2dagA8 SER 11 H -0.00 0.16 -0.03 -0.55 8.46 8.04 2dagA8 SER 11 HA 0.00 0.11 0.30 -0.75 4.49 4.15 2dagA8 SER 11 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 2dagA8 SER 11 HB3 0.00 -0.00 -0.06 -0.04 3.93 3.82 2dagA8 VAL 12 H -0.00 0.11 -0.68 -0.55 8.24 7.12 2dagA8 VAL 12 HA 0.01 0.07 0.49 -0.75 4.13 3.95 2dagA8 VAL 12 HB -0.01 0.20 0.09 -0.04 2.12 2.36 2dagA8 VAL 12 HG13 -0.00 -0.00 -0.15 -0.04 0.97 0.77 2dagA8 VAL 12 HG23 -0.00 -0.03 -0.04 -0.04 0.95 0.84 2dagA8 ILE 13 H -0.00 0.24 0.03 -0.55 8.25 7.97 2dagA8 ILE 13 HA 0.01 0.01 0.31 -0.75 4.18 3.76 2dagA8 ILE 13 HB -0.01 0.04 0.16 -0.04 1.89 2.04 2dagA8 ILE 13 HG12 -0.03 0.05 -0.25 -0.04 1.49 1.21 2dagA8 ILE 13 HG13 -0.02 -0.07 0.07 -0.04 1.21 1.14 2dagA8 ILE 13 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.76 2dagA8 ILE 13 HD13 -0.03 0.04 -0.10 -0.04 0.88 0.75 2dagA8 ILE 14 H 0.01 0.84 -0.23 -0.55 8.25 8.32 2dagA8 ILE 14 HA 0.03 0.01 0.33 -0.75 4.18 3.79 2dagA8 ILE 14 HB 0.01 0.07 0.03 -0.04 1.89 1.97 2dagA8 ILE 14 HG12 0.01 0.02 -0.05 -0.04 1.49 1.43 2dagA8 ILE 14 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.12 2dagA8 ILE 14 HG23 0.02 0.00 -0.14 -0.04 0.93 0.78 2dagA8 ILE 14 HD13 0.00 -0.03 -0.31 -0.04 0.88 0.49 2dagA8 GLN 15 H 0.03 0.42 -0.14 -0.55 8.47 8.23 2dagA8 GLN 15 HA 0.04 0.02 0.37 -0.75 4.36 4.04 2dagA8 GLN 15 HB2 0.04 0.03 0.24 -0.04 2.15 2.42 2dagA8 GLN 15 HB3 0.04 -0.04 0.05 -0.04 2.02 2.03 2dagA8 GLN 15 HG2 0.02 -0.02 0.16 -0.04 2.40 2.51 2dagA8 GLN 15 HG3 0.02 0.03 0.17 -0.04 2.39 2.56 2dagA8 GLN 15 HE21 0.02 -0.08 0.01 -0.04 6.97 6.88 2dagA8 GLN 15 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 2dagA8 LEU 16 H 0.06 0.55 -0.02 -0.55 8.37 8.41 2dagA8 LEU 16 HA 0.16 0.01 0.33 -0.75 4.35 4.09 2dagA8 LEU 16 HB2 0.07 0.08 0.08 -0.04 1.64 1.83 2dagA8 LEU 16 HB3 0.03 -0.00 -0.03 -0.04 1.64 1.60 2dagA8 LEU 16 HG 0.03 0.04 0.03 -0.04 1.64 1.70 2dagA8 LEU 16 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.77 2dagA8 LEU 16 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.80 2dagA8 VAL 17 H 0.10 0.75 -0.21 -0.55 8.24 8.33 2dagA8 VAL 17 HA 0.16 0.02 0.46 -0.75 4.13 4.02 2dagA8 VAL 17 HB 0.06 0.13 0.20 -0.04 2.12 2.46 2dagA8 VAL 17 HG13 0.04 -0.03 -0.01 -0.04 0.97 0.93 2dagA8 VAL 17 HG23 0.06 -0.00 -0.06 -0.04 0.95 0.91 2dagA8 GLU 18 H 0.07 0.70 -0.04 -0.55 8.60 8.79 2dagA8 GLU 18 HA 0.04 -0.02 0.43 -0.75 4.29 3.99 2dagA8 GLU 18 HB2 0.05 0.06 0.19 -0.04 2.09 2.34 2dagA8 GLU 18 HB3 0.04 -0.05 -0.01 -0.04 1.99 1.94 2dagA8 GLU 18 HG2 0.03 -0.04 0.00 -0.04 2.34 2.30 2dagA8 GLU 18 HG3 0.03 -0.07 -0.01 -0.04 2.34 2.24 2dagA8 MET 19 H 0.13 0.48 -0.23 -0.55 8.47 8.31 2dagA8 MET 19 HA 0.06 -0.01 0.43 -0.75 4.52 4.24 2dagA8 MET 19 HB2 0.36 0.20 0.09 -0.04 2.15 2.75 2dagA8 MET 19 HB3 0.18 -0.07 0.00 -0.04 2.03 2.11 2dagA8 MET 19 HG2 0.10 -0.06 -0.03 -0.04 2.63 2.60 2dagA8 MET 19 HG3 0.11 0.21 -0.07 -0.04 2.56 2.78 2dagA8 MET 19 HE3 0.18 -0.00 -0.04 -0.04 2.10 2.19 2dagA8 GLY 20 H 0.10 0.22 -0.29 -0.55 8.43 7.91 2dagA8 GLY 20 HA2 -0.05 0.03 0.27 -0.51 4.01 3.76 2dagA8 GLY 20 HA3 -0.16 0.13 0.90 -0.51 4.01 4.37 2dagA8 PHE 21 H 0.15 0.29 0.28 -0.55 8.34 8.50 2dagA8 PHE 21 HA 0.13 0.20 0.75 -0.75 4.62 4.95 2dagA8 PHE 21 HB2 0.11 0.04 -0.31 -0.04 3.15 2.96 2dagA8 PHE 21 HB3 0.21 -0.01 -0.13 -0.04 3.06 3.09 2dagA8 PHE 21 HD2 0.27 0.08 -0.07 -0.04 7.28 7.52 2dagA8 PHE 21 HE2 0.05 -0.03 -0.08 -0.04 7.38 7.28 2dagA8 PHE 21 HZ 0.02 -0.03 -0.08 -0.04 7.32 7.20 2dagA8 PRO 22 HA 0.04 0.09 0.60 -0.51 4.44 4.66 2dagA8 PRO 22 HB2 -0.11 -0.05 0.08 -0.04 2.28 2.15 2dagA8 PRO 22 HB3 -0.03 0.09 0.11 -0.04 2.02 2.15 2dagA8 PRO 22 HG2 -0.58 0.07 0.07 -0.04 2.03 1.55 2dagA8 PRO 22 HG3 -0.10 0.06 0.09 -0.04 2.03 2.04 2dagA8 PRO 22 HD2 0.46 0.09 0.13 -0.04 3.68 4.32 2dagA8 PRO 22 HD3 0.35 0.22 0.18 -0.04 3.65 4.36 2dagA8 MET 23 H 0.02 0.24 0.22 -0.55 8.47 8.40 2dagA8 MET 23 HA 0.03 0.09 0.32 -0.75 4.52 4.20 2dagA8 MET 23 HB2 0.01 0.10 0.17 -0.04 2.15 2.39 2dagA8 MET 23 HB3 -0.01 -0.07 0.16 -0.04 2.03 2.07 2dagA8 MET 23 HG2 -0.02 -0.02 -0.20 -0.04 2.63 2.35 2dagA8 MET 23 HG3 0.00 -0.01 -0.03 -0.04 2.56 2.48 2dagA8 MET 23 HE3 0.00 0.01 -0.04 -0.04 2.10 2.02 2dagA8 ASP 24 H -0.03 0.15 -0.05 -0.55 8.40 7.92 2dagA8 ASP 24 HA -0.05 0.02 0.31 -0.75 4.63 4.16 2dagA8 ASP 24 HB2 -0.05 0.10 0.05 -0.04 2.71 2.76 2dagA8 ASP 24 HB3 -0.04 0.02 -0.01 -0.04 2.70 2.63 2dagA8 ALA 25 H -0.11 0.11 -0.33 -0.55 8.40 7.52 2dagA8 ALA 25 HA -0.00 0.10 0.40 -0.75 4.34 4.08 2dagA8 ALA 25 HB3 -0.66 0.05 0.08 -0.04 1.41 0.83 2dagA8 CYS 26 H 0.01 0.71 -0.08 -0.55 8.50 8.60 2dagA8 CYS 26 HA 0.09 -0.04 0.36 -0.75 4.58 4.24 2dagA8 CYS 26 HB2 0.03 0.08 0.17 -0.04 2.97 3.22 2dagA8 CYS 26 HB3 0.03 -0.17 0.02 -0.04 2.97 2.81 2dagA8 ARG 27 H -0.04 0.84 -0.10 -0.55 8.46 8.60 2dagA8 ARG 27 HA -0.08 -0.09 0.40 -0.75 4.34 3.82 2dagA8 ARG 27 HB2 -0.08 0.14 0.11 -0.04 1.90 2.03 2dagA8 ARG 27 HB3 -0.13 -0.02 -0.05 -0.04 1.80 1.55 2dagA8 ARG 27 HG2 -0.07 -0.05 -0.01 -0.04 1.67 1.49 2dagA8 ARG 27 HG3 -0.05 -0.06 -0.06 -0.04 1.67 1.46 2dagA8 ARG 27 HD2 -0.04 -0.05 -0.12 -0.04 3.22 2.96 2dagA8 ARG 27 HD3 -0.07 0.03 -0.07 -0.04 3.22 3.06 2dagA8 LYS 28 H -0.10 0.52 -0.24 -0.55 8.42 8.05 2dagA8 LYS 28 HA -0.33 -0.02 0.41 -0.75 4.32 3.62 2dagA8 LYS 28 HB2 0.08 0.22 0.26 -0.04 1.87 2.39 2dagA8 LYS 28 HB3 0.18 -0.04 -0.00 -0.04 1.79 1.88 2dagA8 LYS 28 HG2 -0.08 -0.10 -0.00 -0.04 1.46 1.23 2dagA8 LYS 28 HG3 -0.01 0.07 -0.11 -0.04 1.46 1.37 2dagA8 LYS 28 HD2 0.49 -0.06 -0.04 -0.04 1.69 2.03 2dagA8 LYS 28 HD3 0.16 -0.04 -0.28 -0.04 1.68 1.47 2dagA8 LYS 28 HE2 0.14 0.12 -0.12 -0.04 2.99 3.08 2dagA8 LYS 28 HE3 0.54 -0.06 0.02 -0.04 2.99 3.44 2dagA8 ALA 29 H -0.38 0.58 -0.08 -0.55 8.40 7.97 2dagA8 ALA 29 HA -2.20 0.04 0.34 -0.75 4.34 1.76 2dagA8 ALA 29 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 2dagA8 VAL 30 H -0.18 0.48 -0.03 -0.55 8.24 7.96 2dagA8 VAL 30 HA -0.11 -0.11 0.33 -0.75 4.13 3.48 2dagA8 VAL 30 HB -0.09 0.15 0.14 -0.04 2.12 2.27 2dagA8 VAL 30 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.81 2dagA8 VAL 30 HG23 -0.05 0.06 0.06 -0.04 0.95 0.98 2dagA8 TYR 31 H -0.14 0.67 -0.29 -0.55 8.29 7.98 2dagA8 TYR 31 HA -0.20 -0.08 0.37 -0.75 4.56 3.89 2dagA8 TYR 31 HB2 -0.30 0.00 0.14 -0.04 3.06 2.86 2dagA8 TYR 31 HB3 -0.58 0.21 0.29 -0.04 2.98 2.86 2dagA8 TYR 31 HD2 -0.68 -0.02 0.03 -0.04 7.15 6.44 2dagA8 TYR 31 HE2 -0.21 -0.01 -0.03 -0.04 6.85 6.56 2dagA8 TYR 32 H -0.55 0.86 0.15 -0.55 8.29 8.20 2dagA8 TYR 32 HA -0.49 -0.02 0.42 -0.75 4.56 3.71 2dagA8 TYR 32 HB2 -1.22 0.11 0.21 -0.04 3.06 2.13 2dagA8 TYR 32 HB3 -0.33 -0.08 0.03 -0.04 2.98 2.56 2dagA8 TYR 32 HD2 -0.90 -0.05 -0.18 -0.04 7.15 5.98 2dagA8 TYR 32 HE2 0.21 -0.01 -0.01 -0.04 6.85 7.00 2dagA8 THR 33 H -0.29 0.88 -0.32 -0.55 8.28 7.99 2dagA8 THR 33 HA -0.06 0.11 0.63 -0.75 4.39 4.32 2dagA8 THR 33 HB -0.02 -0.11 0.04 -0.04 4.32 4.18 2dagA8 THR 33 HG23 -0.14 -0.06 -0.12 -0.04 1.22 0.86 2dagA8 GLY 34 H -0.20 0.63 -0.55 -0.55 8.43 7.76 2dagA8 GLY 34 HA2 -0.12 0.01 0.36 -0.51 4.01 3.76 2dagA8 GLY 34 HA3 -0.08 -0.06 0.31 -0.51 4.01 3.66 2dagA8 ASN 35 H -0.09 1.00 -0.33 -0.55 8.53 8.56 2dagA8 ASN 35 HA -0.05 -0.18 0.33 -0.75 4.76 4.10 2dagA8 ASN 35 HB2 -0.03 -0.15 -0.01 -0.04 2.88 2.64 2dagA8 ASN 35 HB3 -0.03 0.17 -0.15 -0.04 2.79 2.74 2dagA8 ASN 35 HD21 -0.02 -0.07 -0.15 -0.04 7.03 6.75 2dagA8 ASN 35 HD22 -0.01 0.01 -0.17 -0.04 7.74 7.53 2dagA8 SER 36 H -0.03 -0.06 0.10 -0.55 8.46 7.92 2dagA8 SER 36 HA -0.01 0.30 0.95 -0.75 4.49 4.97 2dagA8 SER 36 HB2 -0.01 0.16 0.08 -0.04 3.95 4.14 2dagA8 SER 36 HB3 -0.00 -0.15 -0.04 -0.04 3.93 3.70 2dagA8 GLY 37 H -0.01 0.07 0.15 -0.55 8.43 8.09 2dagA8 GLY 37 HA2 -0.00 0.09 0.31 -0.51 4.01 3.90 2dagA8 GLY 37 HA3 0.00 0.15 0.51 -0.51 4.01 4.16 2dagA8 ALA 38 H 0.01 0.23 0.13 -0.55 8.40 8.22 2dagA8 ALA 38 HA 0.01 0.07 0.40 -0.75 4.34 4.06 2dagA8 ALA 38 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 2dagA8 GLU 39 H 0.01 0.12 -0.05 -0.55 8.60 8.13 2dagA8 GLU 39 HA 0.02 0.11 0.33 -0.75 4.29 3.99 2dagA8 GLU 39 HB2 0.01 -0.02 0.10 -0.04 2.09 2.15 2dagA8 GLU 39 HB3 0.01 0.05 -0.02 -0.04 1.99 1.99 2dagA8 GLU 39 HG2 0.01 0.05 -0.04 -0.04 2.34 2.32 2dagA8 GLU 39 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 2dagA8 ALA 40 H 0.02 0.02 -0.30 -0.55 8.40 7.59 2dagA8 ALA 40 HA 0.03 0.07 0.30 -0.75 4.34 3.99 2dagA8 ALA 40 HB3 0.02 0.01 -0.03 -0.04 1.41 1.37 2dagA8 ALA 41 H 0.02 0.77 -0.06 -0.55 8.40 8.58 2dagA8 ALA 41 HA 0.05 0.02 0.30 -0.75 4.34 3.95 2dagA8 ALA 41 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2dagA8 MET 42 H 0.02 1.02 0.02 -0.55 8.47 8.99 2dagA8 MET 42 HA -0.02 -0.05 0.34 -0.75 4.52 4.03 2dagA8 MET 42 HB2 0.01 0.13 0.21 -0.04 2.15 2.45 2dagA8 MET 42 HB3 0.00 0.00 0.03 -0.04 2.03 2.02 2dagA8 MET 42 HG2 -0.06 -0.00 -0.00 -0.04 2.63 2.53 2dagA8 MET 42 HG3 -0.04 -0.05 0.01 -0.04 2.56 2.45 2dagA8 MET 42 HE3 0.04 0.01 -0.04 -0.04 2.10 2.06 2dagA8 ASN 43 H 0.04 0.60 -0.15 -0.55 8.53 8.47 2dagA8 ASN 43 HA 0.01 -0.03 0.33 -0.75 4.76 4.32 2dagA8 ASN 43 HB2 0.05 0.15 0.19 -0.04 2.88 3.23 2dagA8 ASN 43 HB3 0.08 -0.00 0.05 -0.04 2.79 2.88 2dagA8 ASN 43 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 2dagA8 ASN 43 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 2dagA8 TRP 44 H 0.25 0.40 -0.04 -0.55 7.97 8.03 2dagA8 TRP 44 HA 0.03 -0.01 0.36 -0.75 4.62 4.25 2dagA8 TRP 44 HB2 0.01 -0.01 0.12 -0.04 3.23 3.31 2dagA8 TRP 44 HB3 -0.00 0.11 0.16 -0.04 3.23 3.47 2dagA8 TRP 44 HD1 0.01 0.01 -0.02 -0.04 7.22 7.18 2dagA8 TRP 44 HE1 -0.33 0.01 -0.02 -0.04 10.20 9.82 2dagA8 TRP 44 HE3 -0.02 0.07 -0.36 -0.04 7.59 7.23 2dagA8 TRP 44 HZ2 -1.01 0.02 -0.06 -0.04 7.44 6.35 2dagA8 TRP 44 HZ3 0.17 0.07 -0.02 -0.04 7.13 7.31 2dagA8 TRP 44 HH2 -0.14 0.08 -0.03 -0.04 7.19 7.06 2dagA8 VAL 45 H 0.25 0.48 -0.28 -0.55 8.24 8.14 2dagA8 VAL 45 HA 0.03 -0.02 0.53 -0.75 4.13 3.91 2dagA8 VAL 45 HB -0.15 0.12 0.19 -0.04 2.12 2.24 2dagA8 VAL 45 HG13 -0.37 -0.03 -0.05 -0.04 0.97 0.48 2dagA8 VAL 45 HG23 0.25 0.01 -0.10 -0.04 0.95 1.07 2dagA8 MET 46 H -0.08 0.83 0.18 -0.55 8.47 8.86 2dagA8 MET 46 HA -0.14 -0.02 0.33 -0.75 4.52 3.93 2dagA8 MET 46 HB2 -0.05 0.08 0.10 -0.04 2.15 2.24 2dagA8 MET 46 HB3 -0.05 -0.05 0.06 -0.04 2.03 1.94 2dagA8 MET 46 HG2 -0.05 0.13 -0.30 -0.04 2.63 2.37 2dagA8 MET 46 HG3 -0.02 -0.07 -0.09 -0.04 2.56 2.34 2dagA8 MET 46 HE3 -0.17 0.01 -0.06 -0.04 2.10 1.84 2dagA8 SER 47 H -0.17 0.37 -0.69 -0.55 8.46 7.42 2dagA8 SER 47 HA -0.16 0.10 0.72 -0.75 4.49 4.38 2dagA8 SER 47 HB2 -0.15 0.07 0.02 -0.04 3.95 3.85 2dagA8 SER 47 HB3 -0.32 0.03 0.01 -0.04 3.93 3.61 2dagA8 HIS 48 H -0.38 0.59 0.20 -0.55 8.41 8.27 2dagA8 HIS 48 HA -0.41 0.02 0.53 -0.75 4.63 4.02 2dagA8 HIS 48 HB2 -0.83 0.07 0.29 -0.04 3.26 2.75 2dagA8 HIS 48 HB3 -0.15 -0.04 0.03 -0.04 3.20 3.00 2dagA8 HIS 48 HD2 -2.03 0.10 0.08 -0.04 6.97 5.08 2dagA8 HIS 48 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 2dagA8 MET 49 H -0.64 0.91 0.18 -0.55 8.47 8.37 2dagA8 MET 49 HA -0.51 -0.05 0.31 -0.75 4.52 3.52 2dagA8 MET 49 HB2 -0.18 -0.06 0.01 -0.04 2.15 1.87 2dagA8 MET 49 HB3 -0.74 -0.02 0.03 -0.04 2.03 1.26 2dagA8 MET 49 HG2 -0.25 0.04 -0.06 -0.04 2.63 2.32 2dagA8 MET 49 HG3 -0.15 0.06 -0.38 -0.04 2.56 2.06 2dagA8 MET 49 HE3 -0.00 -0.01 -0.10 -0.04 2.10 1.95 2dagA8 ASP 50 H -0.20 0.14 -1.16 -0.55 8.40 6.63 2dagA8 ASP 50 HA -0.07 -0.05 0.27 -0.75 4.63 4.03 2dagA8 ASP 50 HB2 -0.13 0.06 0.10 -0.04 2.71 2.70 2dagA8 ASP 50 HB3 -0.15 0.10 0.09 -0.04 2.70 2.70 2dagA8 ASP 51 H -0.09 0.96 -0.05 -0.55 8.40 8.67 2dagA8 ASP 51 HA -0.02 0.18 0.89 -0.75 4.63 4.92 2dagA8 ASP 51 HB2 -0.00 -0.31 -0.00 -0.04 2.71 2.35 2dagA8 ASP 51 HB3 -0.06 -0.00 0.08 -0.04 2.70 2.68 2dagA8 PRO 52 HA 0.11 0.16 0.55 -0.51 4.44 4.75 2dagA8 PRO 52 HB2 0.04 -0.00 0.09 -0.04 2.28 2.37 2dagA8 PRO 52 HB3 0.04 0.06 0.14 -0.04 2.02 2.23 2dagA8 PRO 52 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 2dagA8 PRO 52 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 2dagA8 PRO 52 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 2dagA8 PRO 52 HD3 0.01 0.25 0.29 -0.04 3.65 4.15 2dagA8 ASP 53 H 0.07 0.13 -0.49 -0.55 8.40 7.56 2dagA8 ASP 53 HA 0.07 0.13 0.64 -0.75 4.63 4.72 2dagA8 ASP 53 HB2 0.07 0.02 0.14 -0.04 2.71 2.90 2dagA8 ASP 53 HB3 0.04 -0.02 0.05 -0.04 2.70 2.73 2dagA8 PHE 54 H 0.25 0.18 -0.69 -0.55 8.34 7.52 2dagA8 PHE 54 HA 0.18 0.14 0.58 -0.75 4.62 4.77 2dagA8 PHE 54 HB2 0.06 0.06 -0.41 -0.04 3.15 2.82 2dagA8 PHE 54 HB3 0.08 0.14 0.05 -0.04 3.06 3.29 2dagA8 PHE 54 HD2 0.16 0.03 -0.02 -0.04 7.28 7.40 2dagA8 PHE 54 HE2 0.36 0.00 -0.05 -0.04 7.38 7.65 2dagA8 PHE 54 HZ 0.03 -0.05 -0.09 -0.04 7.32 7.18 2dagA8 ALA 55 H 0.09 0.14 -0.02 -0.55 8.40 8.06 2dagA8 ALA 55 HA -0.40 -0.01 0.44 -0.75 4.34 3.61 2dagA8 ALA 55 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 2dagA8 ASN 56 H 0.02 -0.02 -0.39 -0.55 8.53 7.59 2dagA8 ASN 56 HA 0.01 -0.02 0.24 -0.75 4.76 4.22 2dagA8 ASN 56 HB2 0.07 0.17 -0.15 -0.04 2.88 2.94 2dagA8 ASN 56 HB3 0.04 -0.00 0.05 -0.04 2.79 2.83 2dagA8 ASN 56 HD21 0.06 0.06 0.04 -0.04 7.03 7.15 2dagA8 ASN 56 HD22 0.05 -0.05 0.05 -0.04 7.74 7.74 2dagA8 PRO 57 HA -0.01 0.07 0.46 -0.51 4.44 4.44 2dagA8 PRO 57 HB2 -0.01 0.06 -0.03 -0.04 2.28 2.26 2dagA8 PRO 57 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.03 2dagA8 PRO 57 HG2 0.01 0.03 -0.05 -0.04 2.03 1.98 2dagA8 PRO 57 HG3 -0.00 0.03 0.02 -0.04 2.03 2.04 2dagA8 PRO 57 HD2 0.02 0.09 0.12 -0.04 3.68 3.87 2dagA8 PRO 57 HD3 0.01 0.10 0.15 -0.04 3.65 3.87 2dagA8 LEU 58 H -0.02 0.08 0.06 -0.55 8.37 7.94 2dagA8 LEU 58 HA 0.07 0.17 0.67 -0.75 4.35 4.51 2dagA8 LEU 58 HB2 -0.06 0.04 -0.02 -0.04 1.64 1.56 2dagA8 LEU 58 HB3 -0.10 -0.06 0.08 -0.04 1.64 1.52 2dagA8 LEU 58 HG -0.09 0.14 -0.42 -0.04 1.64 1.23 2dagA8 LEU 58 HD13 -0.09 0.01 -0.02 -0.04 0.93 0.79 2dagA8 LEU 58 HD23 -0.41 -0.01 -0.08 -0.04 0.89 0.34 2dagA8 ILE 59 H 0.08 0.19 0.09 -0.55 8.25 8.06 2dagA8 ILE 59 HA 0.03 -0.02 0.31 -0.75 4.18 3.74 2dagA8 ILE 59 HB 0.09 -0.03 0.14 -0.04 1.89 2.05 2dagA8 ILE 59 HG12 0.06 -0.01 0.02 -0.04 1.49 1.52 2dagA8 ILE 59 HG13 0.06 0.02 0.01 -0.04 1.21 1.26 2dagA8 ILE 59 HG23 0.04 0.01 -0.14 -0.04 0.93 0.80 2dagA8 ILE 59 HD13 0.12 0.00 0.05 -0.04 0.88 1.01 2dagA8 LEU 60 H -0.00 0.05 0.21 -0.55 8.37 8.08 2dagA8 LEU 60 HA -0.04 0.14 0.56 -0.75 4.35 4.25 2dagA8 LEU 60 HB2 -0.04 0.00 0.03 -0.04 1.64 1.59 2dagA8 LEU 60 HB3 -0.03 0.04 0.10 -0.04 1.64 1.71 2dagA8 LEU 60 HG -0.01 0.03 -0.22 -0.04 1.64 1.40 2dagA8 LEU 60 HD13 -0.02 -0.02 -0.75 -0.04 0.93 0.10 2dagA8 LEU 60 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.76 2dagA8 PRO 61 HA 0.01 0.07 0.52 -0.51 4.44 4.53 2dagA8 PRO 61 HB2 -0.00 -0.00 0.10 -0.04 2.28 2.34 2dagA8 PRO 61 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2dagA8 PRO 61 HG2 -0.02 0.00 0.11 -0.04 2.03 2.08 2dagA8 PRO 61 HG3 -0.02 0.04 0.08 -0.04 2.03 2.10 2dagA8 PRO 61 HD2 -0.04 0.06 0.12 -0.04 3.68 3.78 2dagA8 PRO 61 HD3 -0.05 0.20 0.21 -0.04 3.65 3.96 2dagA8 GLY 62 H 0.01 0.27 0.22 -0.55 8.43 8.39 2dagA8 GLY 62 HA2 0.00 -0.00 0.31 -0.51 4.01 3.81 2dagA8 GLY 62 HA3 -0.00 0.10 0.76 -0.51 4.01 4.36 2dagA8 SER 63 H -0.00 0.20 -0.01 -0.55 8.46 8.10 2dagA8 SER 63 HA -0.01 0.04 0.34 -0.75 4.49 4.11 2dagA8 SER 63 HB2 -0.00 -0.07 -0.25 -0.04 3.95 3.58 2dagA8 SER 63 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.84 2dagA8 SER 64 H -0.01 0.27 0.04 -0.55 8.46 8.21 2dagA8 SER 64 HA -0.01 0.11 0.69 -0.75 4.49 4.53 2dagA8 SER 64 HB2 -0.01 -0.04 -0.21 -0.04 3.95 3.65 2dagA8 SER 64 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.86 2dagA8 GLY 65 H -0.01 0.14 0.08 -0.55 8.43 8.10 2dagA8 GLY 65 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 2dagA8 GLY 65 HA3 -0.01 0.22 0.79 -0.51 4.01 4.50 2dagA8 PRO 66 HA -0.01 0.10 0.52 -0.51 4.44 4.54 2dagA8 PRO 66 HB2 -0.01 0.03 0.14 -0.04 2.28 2.41 2dagA8 PRO 66 HB3 -0.01 0.03 0.08 -0.04 2.02 2.09 2dagA8 PRO 66 HG2 -0.01 0.04 0.12 -0.04 2.03 2.14 2dagA8 PRO 66 HG3 -0.01 0.04 0.08 -0.04 2.03 2.11 2dagA8 PRO 66 HD2 -0.01 0.14 0.13 -0.04 3.68 3.89 2dagA8 PRO 66 HD3 -0.01 0.09 0.17 -0.04 3.65 3.86 2dagA8 GLY 67 H -0.01 0.38 0.19 -0.55 8.43 8.44 2dagA8 GLY 67 HA2 -0.01 0.11 0.65 -0.51 4.01 4.26 2dagA8 GLY 67 HA3 -0.01 0.03 0.19 -0.51 4.01 3.72 2dagA8 SER 68 H -0.00 0.20 0.05 -0.55 8.46 8.16 2dagA8 SER 68 HA -0.00 0.04 0.49 -0.75 4.49 4.27 2dagA8 SER 68 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 2dagA8 SER 68 HB3 -0.00 0.02 0.12 -0.04 3.93 4.02 2dagA8 SER 69 H -0.00 0.17 0.22 -0.55 8.46 8.31 2dagA8 SER 69 HA 0.00 -0.03 0.25 -0.75 4.49 3.96 2dagA8 SER 69 HB2 0.00 -0.02 0.11 -0.04 3.95 4.01 2dagA8 SER 69 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 2dagA8 GLY 70 H 0.00 0.05 0.12 -0.55 8.43 8.05 2dagA8 GLY 70 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 2dagA8 GLY 70 HA3 0.00 0.12 0.66 -0.51 4.01 4.29 2dagA8 PRO 71 HA 0.00 0.14 0.50 -0.51 4.44 4.57 2dagA8 PRO 71 HB2 0.00 0.02 0.17 -0.04 2.28 2.44 2dagA8 PRO 71 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2dagA8 PRO 71 HG2 0.01 0.04 0.12 -0.04 2.03 2.15 2dagA8 PRO 71 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 2dagA8 PRO 71 HD2 0.00 0.11 0.13 -0.04 3.68 3.89 2dagA8 PRO 71 HD3 0.00 -0.07 0.22 -0.04 3.65 3.76 2dagA8 SER 72 H 0.00 0.58 0.21 -0.55 8.46 8.71 2dagA8 SER 72 HA 0.00 0.11 0.77 -0.75 4.49 4.63 2dagA8 SER 72 HB2 0.00 0.02 -0.17 -0.04 3.95 3.77 2dagA8 SER 72 HB3 0.00 -0.04 -0.09 -0.04 3.93 3.76 2dagA8 SER 73 H 0.00 0.23 -0.01 -0.55 8.46 8.14 2dagA8 SER 73 HA 0.00 0.11 0.68 -0.75 4.49 4.54 2dagA8 SER 73 HB2 0.00 -0.03 -0.13 -0.04 3.95 3.75 2dagA8 SER 73 HB3 0.00 0.01 0.01 -0.04 3.93 3.90 2dagA8 GLY 74 H 0.00 0.19 -0.00 -0.55 8.43 8.08 2dagA8 GLY 74 HA2 0.00 0.05 0.19 -0.51 4.01 3.74 2dagA8 GLY 74 HA3 0.00 0.18 0.38 -0.51 4.01 4.06