============================================================================= 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 -7.178 -2.478 -3.313 -99.200 -91.000 TYR 31 0.840 8.787 4.622 0.889 -99.200 -91.000 TYR 32 0.840 7.520 0.196 -1.963 -99.200 -91.000 TRP 44 1.040 4.142 -0.039 -5.743 -99.200 -91.000 TRP6 44 1.020 3.090 -1.036 -3.896 -99.200 -91.000 HIS 48 0.900 4.274 -3.879 -4.614 -99.200 -91.000 PHE 54 1.000 -2.049 -4.336 -1.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dagA5 GLY 1 HA2 -0.00 -0.07 0.22 -0.51 4.01 3.65 2dagA5 GLY 1 HA3 0.00 -0.05 0.12 -0.51 4.01 3.57 2dagA5 SER 2 H -0.00 0.20 0.13 -0.55 8.46 8.24 2dagA5 SER 2 HA -0.00 0.17 0.86 -0.75 4.49 4.76 2dagA5 SER 2 HB2 -0.01 0.16 -0.05 -0.04 3.95 4.00 2dagA5 SER 2 HB3 -0.01 0.05 -0.13 -0.04 3.93 3.79 2dagA5 SER 3 H -0.01 0.22 0.15 -0.55 8.46 8.28 2dagA5 SER 3 HA -0.00 0.09 0.63 -0.75 4.49 4.46 2dagA5 SER 3 HB2 -0.00 0.05 0.22 -0.04 3.95 4.17 2dagA5 SER 3 HB3 -0.01 -0.09 0.05 -0.04 3.93 3.85 2dagA5 GLY 4 H -0.01 0.23 0.16 -0.55 8.43 8.27 2dagA5 GLY 4 HA2 -0.01 0.16 0.66 -0.51 4.01 4.31 2dagA5 GLY 4 HA3 -0.01 0.05 0.36 -0.51 4.01 3.90 2dagA5 SER 5 H -0.01 0.15 -0.03 -0.55 8.46 8.03 2dagA5 SER 5 HA -0.01 0.22 0.79 -0.75 4.49 4.74 2dagA5 SER 5 HB2 -0.00 -0.07 -0.08 -0.04 3.95 3.76 2dagA5 SER 5 HB3 -0.00 0.02 -0.06 -0.04 3.93 3.84 2dagA5 SER 6 H -0.01 0.09 0.12 -0.55 8.46 8.12 2dagA5 SER 6 HA -0.01 0.11 0.52 -0.75 4.49 4.36 2dagA5 SER 6 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 2dagA5 SER 6 HB3 -0.01 0.04 0.06 -0.04 3.93 3.97 2dagA5 GLY 7 H -0.01 0.14 -0.02 -0.55 8.43 7.99 2dagA5 GLY 7 HA2 -0.01 0.05 0.26 -0.51 4.01 3.81 2dagA5 GLY 7 HA3 -0.01 0.19 0.84 -0.51 4.01 4.53 2dagA5 LEU 8 H -0.01 0.24 -0.08 -0.55 8.37 7.97 2dagA5 LEU 8 HA -0.02 0.25 0.81 -0.75 4.35 4.63 2dagA5 LEU 8 HB2 -0.02 0.04 -0.08 -0.04 1.64 1.54 2dagA5 LEU 8 HB3 -0.03 -0.07 -0.11 -0.04 1.64 1.39 2dagA5 LEU 8 HG -0.04 -0.11 -0.03 -0.04 1.64 1.42 2dagA5 LEU 8 HD13 0.04 0.02 -0.31 -0.04 0.93 0.64 2dagA5 LEU 8 HD23 -0.07 0.02 -0.03 -0.04 0.89 0.76 2dagA5 ASP 9 H -0.02 0.23 0.03 -0.55 8.40 8.08 2dagA5 ASP 9 HA -0.01 0.22 0.89 -0.75 4.63 4.98 2dagA5 ASP 9 HB2 -0.01 0.11 -0.07 -0.04 2.71 2.70 2dagA5 ASP 9 HB3 -0.01 -0.23 0.02 -0.04 2.70 2.44 2dagA5 GLU 10 H -0.01 0.28 0.09 -0.55 8.60 8.42 2dagA5 GLU 10 HA -0.01 0.11 0.44 -0.75 4.29 4.08 2dagA5 GLU 10 HB2 -0.01 0.05 0.04 -0.04 2.09 2.13 2dagA5 GLU 10 HB3 -0.02 0.09 0.08 -0.04 1.99 2.11 2dagA5 GLU 10 HG2 -0.01 -0.02 0.12 -0.04 2.34 2.39 2dagA5 GLU 10 HG3 -0.00 0.01 -0.08 -0.04 2.34 2.23 2dagA5 SER 11 H -0.00 0.14 -0.10 -0.55 8.46 7.95 2dagA5 SER 11 HA 0.01 0.10 0.31 -0.75 4.49 4.15 2dagA5 SER 11 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 2dagA5 SER 11 HB3 0.01 0.06 -0.08 -0.04 3.93 3.88 2dagA5 VAL 12 H 0.00 0.17 -0.58 -0.55 8.24 7.28 2dagA5 VAL 12 HA 0.02 0.05 0.46 -0.75 4.13 3.90 2dagA5 VAL 12 HB -0.00 0.24 0.10 -0.04 2.12 2.42 2dagA5 VAL 12 HG13 0.01 0.00 -0.16 -0.04 0.97 0.78 2dagA5 VAL 12 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.82 2dagA5 ILE 13 H 0.00 0.22 -0.05 -0.55 8.25 7.88 2dagA5 ILE 13 HA 0.03 0.05 0.37 -0.75 4.18 3.87 2dagA5 ILE 13 HB -0.00 0.04 0.18 -0.04 1.89 2.07 2dagA5 ILE 13 HG12 -0.03 0.05 -0.39 -0.04 1.49 1.08 2dagA5 ILE 13 HG13 -0.02 -0.04 -0.01 -0.04 1.21 1.10 2dagA5 ILE 13 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.80 2dagA5 ILE 13 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.66 2dagA5 ILE 14 H 0.02 0.78 -0.08 -0.55 8.25 8.42 2dagA5 ILE 14 HA 0.03 0.02 0.31 -0.75 4.18 3.79 2dagA5 ILE 14 HB 0.02 0.05 0.09 -0.04 1.89 2.01 2dagA5 ILE 14 HG12 0.01 0.02 -0.04 -0.04 1.49 1.44 2dagA5 ILE 14 HG13 0.01 -0.02 -0.01 -0.04 1.21 1.15 2dagA5 ILE 14 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 2dagA5 ILE 14 HD13 0.00 -0.03 -0.24 -0.04 0.88 0.58 2dagA5 GLN 15 H 0.04 0.46 -0.20 -0.55 8.47 8.21 2dagA5 GLN 15 HA 0.04 0.02 0.35 -0.75 4.36 4.02 2dagA5 GLN 15 HB2 0.05 0.10 0.20 -0.04 2.15 2.46 2dagA5 GLN 15 HB3 0.05 -0.03 0.04 -0.04 2.02 2.03 2dagA5 GLN 15 HG2 0.03 -0.05 0.13 -0.04 2.40 2.47 2dagA5 GLN 15 HG3 0.03 0.05 0.12 -0.04 2.39 2.55 2dagA5 GLN 15 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.87 2dagA5 GLN 15 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 2dagA5 LEU 16 H 0.09 0.54 -0.07 -0.55 8.37 8.38 2dagA5 LEU 16 HA 0.23 0.00 0.37 -0.75 4.35 4.20 2dagA5 LEU 16 HB2 0.13 0.07 0.15 -0.04 1.64 1.94 2dagA5 LEU 16 HB3 0.21 -0.01 -0.01 -0.04 1.64 1.79 2dagA5 LEU 16 HG 0.08 0.08 0.10 -0.04 1.64 1.87 2dagA5 LEU 16 HD13 0.05 -0.04 -0.05 -0.04 0.93 0.84 2dagA5 LEU 16 HD23 0.10 -0.01 0.00 -0.04 0.89 0.95 2dagA5 VAL 17 H 0.11 0.87 -0.07 -0.55 8.24 8.60 2dagA5 VAL 17 HA 0.17 0.03 0.43 -0.75 4.13 4.00 2dagA5 VAL 17 HB 0.06 0.08 0.13 -0.04 2.12 2.34 2dagA5 VAL 17 HG13 0.04 -0.04 0.03 -0.04 0.97 0.96 2dagA5 VAL 17 HG23 0.07 -0.03 -0.10 -0.04 0.95 0.85 2dagA5 GLU 18 H 0.07 0.59 -0.29 -0.55 8.60 8.43 2dagA5 GLU 18 HA 0.02 -0.03 0.42 -0.75 4.29 3.95 2dagA5 GLU 18 HB2 0.04 0.06 0.22 -0.04 2.09 2.37 2dagA5 GLU 18 HB3 0.03 -0.04 -0.00 -0.04 1.99 1.94 2dagA5 GLU 18 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 2dagA5 GLU 18 HG3 0.02 -0.08 -0.02 -0.04 2.34 2.21 2dagA5 MET 19 H 0.08 0.45 -0.09 -0.55 8.47 8.36 2dagA5 MET 19 HA -0.02 -0.03 0.38 -0.75 4.52 4.11 2dagA5 MET 19 HB2 0.19 0.18 0.16 -0.04 2.15 2.64 2dagA5 MET 19 HB3 -0.06 -0.02 -0.07 -0.04 2.03 1.84 2dagA5 MET 19 HG2 0.04 -0.03 0.03 -0.04 2.63 2.63 2dagA5 MET 19 HG3 0.12 -0.07 -0.01 -0.04 2.56 2.56 2dagA5 MET 19 HE3 0.24 -0.01 -0.04 -0.04 2.10 2.25 2dagA5 GLY 20 H -0.03 0.17 -0.55 -0.55 8.43 7.48 2dagA5 GLY 20 HA2 -0.08 0.04 0.26 -0.51 4.01 3.72 2dagA5 GLY 20 HA3 -0.22 0.12 0.89 -0.51 4.01 4.29 2dagA5 PHE 21 H 0.11 0.25 0.23 -0.55 8.34 8.37 2dagA5 PHE 21 HA 0.17 0.22 0.80 -0.75 4.62 5.05 2dagA5 PHE 21 HB2 0.15 0.02 -0.31 -0.04 3.15 2.97 2dagA5 PHE 21 HB3 0.29 0.01 -0.12 -0.04 3.06 3.20 2dagA5 PHE 21 HD2 0.26 0.03 -0.03 -0.04 7.28 7.49 2dagA5 PHE 21 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.26 2dagA5 PHE 21 HZ -0.01 -0.02 -0.10 -0.04 7.32 7.15 2dagA5 PRO 22 HA 0.05 0.09 0.59 -0.51 4.44 4.65 2dagA5 PRO 22 HB2 -0.11 -0.09 0.02 -0.04 2.28 2.06 2dagA5 PRO 22 HB3 -0.01 0.11 0.12 -0.04 2.02 2.20 2dagA5 PRO 22 HG2 -0.58 0.10 0.05 -0.04 2.03 1.57 2dagA5 PRO 22 HG3 -0.04 0.07 0.08 -0.04 2.03 2.11 2dagA5 PRO 22 HD2 0.40 0.10 0.12 -0.04 3.68 4.26 2dagA5 PRO 22 HD3 0.46 0.23 0.17 -0.04 3.65 4.46 2dagA5 MET 23 H 0.02 0.21 0.19 -0.55 8.47 8.35 2dagA5 MET 23 HA 0.02 0.09 0.33 -0.75 4.52 4.21 2dagA5 MET 23 HB2 -0.01 -0.03 0.13 -0.04 2.15 2.19 2dagA5 MET 23 HB3 -0.01 -0.00 0.00 -0.04 2.03 1.98 2dagA5 MET 23 HG2 0.03 0.06 0.06 -0.04 2.63 2.73 2dagA5 MET 23 HG3 0.01 0.04 0.15 -0.04 2.56 2.72 2dagA5 MET 23 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 2dagA5 ASP 24 H -0.04 0.15 -0.09 -0.55 8.40 7.87 2dagA5 ASP 24 HA -0.07 0.02 0.27 -0.75 4.63 4.11 2dagA5 ASP 24 HB2 -0.07 0.02 -0.03 -0.04 2.71 2.59 2dagA5 ASP 24 HB3 -0.06 0.18 -0.12 -0.04 2.70 2.66 2dagA5 ALA 25 H -0.17 0.12 -0.36 -0.55 8.40 7.44 2dagA5 ALA 25 HA -0.05 0.09 0.40 -0.75 4.34 4.02 2dagA5 ALA 25 HB3 -0.86 0.03 0.09 -0.04 1.41 0.63 2dagA5 CYS 26 H -0.03 0.51 -0.19 -0.55 8.50 8.24 2dagA5 CYS 26 HA 0.07 -0.02 0.38 -0.75 4.58 4.26 2dagA5 CYS 26 HB2 0.02 0.05 0.19 -0.04 2.97 3.19 2dagA5 CYS 26 HB3 0.04 -0.16 0.07 -0.04 2.97 2.88 2dagA5 ARG 27 H -0.07 0.81 -0.14 -0.55 8.46 8.50 2dagA5 ARG 27 HA -0.10 -0.07 0.45 -0.75 4.34 3.86 2dagA5 ARG 27 HB2 -0.10 0.14 0.07 -0.04 1.90 1.97 2dagA5 ARG 27 HB3 -0.15 -0.02 -0.01 -0.04 1.80 1.58 2dagA5 ARG 27 HG2 -0.08 -0.07 -0.02 -0.04 1.67 1.46 2dagA5 ARG 27 HG3 -0.06 -0.06 -0.09 -0.04 1.67 1.43 2dagA5 ARG 27 HD2 -0.05 -0.06 -0.11 -0.04 3.22 2.95 2dagA5 ARG 27 HD3 -0.07 0.04 -0.11 -0.04 3.22 3.03 2dagA5 LYS 28 H -0.16 0.32 -0.49 -0.55 8.42 7.54 2dagA5 LYS 28 HA -0.36 0.04 0.54 -0.75 4.32 3.79 2dagA5 LYS 28 HB2 -0.01 0.14 0.25 -0.04 1.87 2.20 2dagA5 LYS 28 HB3 0.11 -0.03 -0.00 -0.04 1.79 1.82 2dagA5 LYS 28 HG2 -0.12 -0.08 -0.03 -0.04 1.46 1.19 2dagA5 LYS 28 HG3 -0.05 0.13 -0.16 -0.04 1.46 1.34 2dagA5 LYS 28 HD2 0.40 -0.06 -0.02 -0.04 1.69 1.97 2dagA5 LYS 28 HD3 0.11 0.01 -0.19 -0.04 1.68 1.57 2dagA5 LYS 28 HE2 0.10 0.08 -0.17 -0.04 2.99 2.97 2dagA5 LYS 28 HE3 0.48 -0.05 0.01 -0.04 2.99 3.39 2dagA5 ALA 29 H -0.53 0.64 0.02 -0.55 8.40 7.99 2dagA5 ALA 29 HA -2.52 0.07 0.32 -0.75 4.34 1.46 2dagA5 ALA 29 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2dagA5 VAL 30 H -0.21 0.44 -0.08 -0.55 8.24 7.84 2dagA5 VAL 30 HA -0.11 -0.07 0.30 -0.75 4.13 3.49 2dagA5 VAL 30 HB -0.10 0.09 0.07 -0.04 2.12 2.15 2dagA5 VAL 30 HG13 -0.05 -0.04 -0.07 -0.04 0.97 0.77 2dagA5 VAL 30 HG23 -0.05 0.07 0.04 -0.04 0.95 0.97 2dagA5 TYR 31 H -0.15 0.36 -0.49 -0.55 8.29 7.46 2dagA5 TYR 31 HA -0.20 -0.02 0.34 -0.75 4.56 3.92 2dagA5 TYR 31 HB2 -0.31 0.09 0.18 -0.04 3.06 2.97 2dagA5 TYR 31 HB3 -0.60 0.19 0.26 -0.04 2.98 2.79 2dagA5 TYR 31 HD2 -0.69 -0.01 0.02 -0.04 7.15 6.43 2dagA5 TYR 31 HE2 -0.20 -0.01 -0.03 -0.04 6.85 6.57 2dagA5 TYR 32 H -0.54 0.81 0.11 -0.55 8.29 8.12 2dagA5 TYR 32 HA -0.44 -0.03 0.40 -0.75 4.56 3.73 2dagA5 TYR 32 HB2 -1.18 0.11 0.17 -0.04 3.06 2.12 2dagA5 TYR 32 HB3 -0.19 -0.07 0.07 -0.04 2.98 2.75 2dagA5 TYR 32 HD2 -0.77 -0.04 -0.16 -0.04 7.15 6.14 2dagA5 TYR 32 HE2 0.21 -0.02 -0.00 -0.04 6.85 6.99 2dagA5 THR 33 H -0.25 0.40 -0.90 -0.55 8.28 6.98 2dagA5 THR 33 HA -0.04 0.17 0.83 -0.75 4.39 4.59 2dagA5 THR 33 HB -0.01 -0.13 0.08 -0.04 4.32 4.22 2dagA5 THR 33 HG23 -0.08 -0.05 -0.21 -0.04 1.22 0.84 2dagA5 GLY 34 H -0.19 0.72 -0.11 -0.55 8.43 8.31 2dagA5 GLY 34 HA2 -0.11 0.02 0.36 -0.51 4.01 3.78 2dagA5 GLY 34 HA3 -0.07 -0.07 0.29 -0.51 4.01 3.64 2dagA5 ASN 35 H -0.09 0.91 -0.52 -0.55 8.53 8.29 2dagA5 ASN 35 HA -0.05 -0.20 0.29 -0.75 4.76 4.04 2dagA5 ASN 35 HB2 -0.03 -0.17 0.02 -0.04 2.88 2.66 2dagA5 ASN 35 HB3 -0.03 0.41 -0.10 -0.04 2.79 3.04 2dagA5 ASN 35 HD21 -0.02 0.06 -0.51 -0.04 7.03 6.52 2dagA5 ASN 35 HD22 -0.01 -0.07 -0.27 -0.04 7.74 7.35 2dagA5 SER 36 H -0.03 0.14 0.07 -0.55 8.46 8.10 2dagA5 SER 36 HA -0.01 0.16 0.64 -0.75 4.49 4.53 2dagA5 SER 36 HB2 -0.01 0.19 0.13 -0.04 3.95 4.23 2dagA5 SER 36 HB3 0.01 -0.18 0.02 -0.04 3.93 3.74 2dagA5 GLY 37 H 0.00 0.15 0.12 -0.55 8.43 8.15 2dagA5 GLY 37 HA2 0.01 0.11 0.34 -0.51 4.01 3.95 2dagA5 GLY 37 HA3 0.01 0.10 0.38 -0.51 4.01 3.99 2dagA5 ALA 38 H 0.02 0.22 0.12 -0.55 8.40 8.21 2dagA5 ALA 38 HA 0.03 0.08 0.39 -0.75 4.34 4.09 2dagA5 ALA 38 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 2dagA5 GLU 39 H 0.03 0.10 -0.06 -0.55 8.60 8.13 2dagA5 GLU 39 HA 0.04 0.11 0.34 -0.75 4.29 4.03 2dagA5 GLU 39 HB2 0.02 -0.04 0.11 -0.04 2.09 2.15 2dagA5 GLU 39 HB3 0.03 0.08 -0.04 -0.04 1.99 2.02 2dagA5 GLU 39 HG2 0.03 0.03 0.02 -0.04 2.34 2.38 2dagA5 GLU 39 HG3 0.03 -0.00 0.02 -0.04 2.34 2.35 2dagA5 ALA 40 H 0.03 0.03 -0.24 -0.55 8.40 7.67 2dagA5 ALA 40 HA 0.04 0.08 0.30 -0.75 4.34 4.01 2dagA5 ALA 40 HB3 0.03 0.02 0.01 -0.04 1.41 1.42 2dagA5 ALA 41 H 0.03 0.70 -0.05 -0.55 8.40 8.53 2dagA5 ALA 41 HA 0.07 0.04 0.29 -0.75 4.34 3.98 2dagA5 ALA 41 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 2dagA5 MET 42 H 0.06 0.89 -0.07 -0.55 8.47 8.80 2dagA5 MET 42 HA 0.07 -0.07 0.34 -0.75 4.52 4.11 2dagA5 MET 42 HB2 0.06 0.14 0.31 -0.04 2.15 2.61 2dagA5 MET 42 HB3 0.05 -0.02 0.04 -0.04 2.03 2.05 2dagA5 MET 42 HG2 0.06 -0.04 0.04 -0.04 2.63 2.65 2dagA5 MET 42 HG3 0.08 -0.04 -0.01 -0.04 2.56 2.54 2dagA5 MET 42 HE3 0.07 -0.02 -0.08 -0.04 2.10 2.03 2dagA5 ASN 43 H 0.07 0.58 -0.14 -0.55 8.53 8.49 2dagA5 ASN 43 HA 0.03 -0.05 0.33 -0.75 4.76 4.32 2dagA5 ASN 43 HB2 0.07 0.16 0.19 -0.04 2.88 3.25 2dagA5 ASN 43 HB3 0.09 0.01 0.03 -0.04 2.79 2.88 2dagA5 ASN 43 HD21 0.03 0.01 -0.00 -0.04 7.03 7.03 2dagA5 ASN 43 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.68 2dagA5 TRP 44 H 0.27 0.39 -0.09 -0.55 7.97 7.99 2dagA5 TRP 44 HA 0.05 -0.01 0.38 -0.75 4.62 4.28 2dagA5 TRP 44 HB2 0.03 -0.00 0.11 -0.04 3.23 3.32 2dagA5 TRP 44 HB3 0.02 0.12 0.16 -0.04 3.23 3.49 2dagA5 TRP 44 HD1 0.02 0.04 -0.02 -0.04 7.22 7.22 2dagA5 TRP 44 HE1 -0.45 0.03 -0.00 -0.04 10.20 9.73 2dagA5 TRP 44 HE3 -0.00 0.08 -0.41 -0.04 7.59 7.22 2dagA5 TRP 44 HZ2 -1.05 0.03 -0.06 -0.04 7.44 6.32 2dagA5 TRP 44 HZ3 0.24 0.04 -0.03 -0.04 7.13 7.34 2dagA5 TRP 44 HH2 -0.12 0.06 -0.01 -0.04 7.19 7.07 2dagA5 VAL 45 H 0.32 0.45 -0.18 -0.55 8.24 8.28 2dagA5 VAL 45 HA 0.14 -0.03 0.47 -0.75 4.13 3.96 2dagA5 VAL 45 HB -0.05 0.14 0.20 -0.04 2.12 2.36 2dagA5 VAL 45 HG13 -0.56 -0.03 -0.10 -0.04 0.97 0.25 2dagA5 VAL 45 HG23 0.32 -0.02 -0.06 -0.04 0.95 1.15 2dagA5 MET 46 H -0.05 0.90 0.12 -0.55 8.47 8.89 2dagA5 MET 46 HA -0.15 -0.02 0.28 -0.75 4.52 3.87 2dagA5 MET 46 HB2 -0.04 0.14 0.12 -0.04 2.15 2.32 2dagA5 MET 46 HB3 -0.05 -0.07 0.04 -0.04 2.03 1.90 2dagA5 MET 46 HG2 -0.01 0.14 -0.31 -0.04 2.63 2.41 2dagA5 MET 46 HG3 0.00 -0.07 -0.09 -0.04 2.56 2.36 2dagA5 MET 46 HE3 0.04 -0.02 -0.07 -0.04 2.10 2.02 2dagA5 SER 47 H -0.18 0.37 -0.75 -0.55 8.46 7.35 2dagA5 SER 47 HA -0.18 0.06 0.71 -0.75 4.49 4.32 2dagA5 SER 47 HB2 -0.18 0.08 0.10 -0.04 3.95 3.91 2dagA5 SER 47 HB3 -0.37 0.00 0.14 -0.04 3.93 3.67 2dagA5 HIS 48 H -0.49 0.72 0.29 -0.55 8.41 8.38 2dagA5 HIS 48 HA -0.42 -0.02 0.40 -0.75 4.63 3.83 2dagA5 HIS 48 HB2 -1.02 0.07 0.22 -0.04 3.26 2.49 2dagA5 HIS 48 HB3 -0.17 -0.03 0.03 -0.04 3.20 2.98 2dagA5 HIS 48 HD2 -2.20 0.11 0.13 -0.04 6.97 4.97 2dagA5 HIS 48 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.64 2dagA5 MET 49 H -0.56 0.92 -0.15 -0.55 8.47 8.13 2dagA5 MET 49 HA -0.76 -0.05 0.31 -0.75 4.52 3.27 2dagA5 MET 49 HB2 -0.41 -0.09 0.01 -0.04 2.15 1.61 2dagA5 MET 49 HB3 -0.90 0.03 -0.04 -0.04 2.03 1.08 2dagA5 MET 49 HG2 -0.22 -0.17 -0.09 -0.04 2.63 2.11 2dagA5 MET 49 HG3 -0.25 0.14 -0.36 -0.04 2.56 2.05 2dagA5 MET 49 HE3 -0.06 -0.03 -0.03 -0.04 2.10 1.94 2dagA5 ASP 50 H -0.23 0.76 -0.73 -0.55 8.40 7.65 2dagA5 ASP 50 HA -0.09 -0.05 0.34 -0.75 4.63 4.08 2dagA5 ASP 50 HB2 -0.14 0.04 0.17 -0.04 2.71 2.74 2dagA5 ASP 50 HB3 -0.16 0.01 0.09 -0.04 2.70 2.60 2dagA5 ASP 51 H -0.10 0.75 -0.12 -0.55 8.40 8.38 2dagA5 ASP 51 HA -0.03 0.17 0.87 -0.75 4.63 4.90 2dagA5 ASP 51 HB2 0.01 -0.29 -0.03 -0.04 2.71 2.35 2dagA5 ASP 51 HB3 -0.06 -0.01 0.06 -0.04 2.70 2.65 2dagA5 PRO 52 HA 0.10 0.17 0.54 -0.51 4.44 4.74 2dagA5 PRO 52 HB2 0.05 -0.00 0.07 -0.04 2.28 2.35 2dagA5 PRO 52 HB3 0.05 0.06 0.12 -0.04 2.02 2.21 2dagA5 PRO 52 HG2 0.02 0.01 0.05 -0.04 2.03 2.08 2dagA5 PRO 52 HG3 0.02 0.06 0.10 -0.04 2.03 2.16 2dagA5 PRO 52 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 2dagA5 PRO 52 HD3 0.00 0.25 0.28 -0.04 3.65 4.14 2dagA5 ASP 53 H 0.07 0.13 -0.43 -0.55 8.40 7.62 2dagA5 ASP 53 HA 0.07 0.15 0.64 -0.75 4.63 4.74 2dagA5 ASP 53 HB2 0.06 0.05 0.03 -0.04 2.71 2.82 2dagA5 ASP 53 HB3 0.06 0.02 0.15 -0.04 2.70 2.89 2dagA5 PHE 54 H 0.24 0.21 -0.73 -0.55 8.34 7.51 2dagA5 PHE 54 HA 0.14 0.17 0.66 -0.75 4.62 4.83 2dagA5 PHE 54 HB2 0.03 0.18 -0.26 -0.04 3.15 3.06 2dagA5 PHE 54 HB3 0.06 0.15 0.05 -0.04 3.06 3.28 2dagA5 PHE 54 HD2 0.13 0.02 -0.08 -0.04 7.28 7.31 2dagA5 PHE 54 HE2 0.28 -0.01 -0.05 -0.04 7.38 7.55 2dagA5 PHE 54 HZ -0.23 -0.05 -0.11 -0.04 7.32 6.89 2dagA5 ALA 55 H 0.11 0.20 -0.06 -0.55 8.40 8.10 2dagA5 ALA 55 HA -0.29 0.06 0.59 -0.75 4.34 3.94 2dagA5 ALA 55 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 2dagA5 ASN 56 H 0.00 0.03 -0.93 -0.55 8.53 7.09 2dagA5 ASN 56 HA 0.01 0.06 0.42 -0.75 4.76 4.49 2dagA5 ASN 56 HB2 0.06 0.14 -0.10 -0.04 2.88 2.94 2dagA5 ASN 56 HB3 0.05 0.15 -0.05 -0.04 2.79 2.89 2dagA5 ASN 56 HD21 0.05 0.07 0.02 -0.04 7.03 7.13 2dagA5 ASN 56 HD22 0.03 -0.05 -0.00 -0.04 7.74 7.68 2dagA5 PRO 57 HA -0.02 0.04 0.41 -0.51 4.44 4.35 2dagA5 PRO 57 HB2 -0.01 0.10 0.00 -0.04 2.28 2.33 2dagA5 PRO 57 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.02 2dagA5 PRO 57 HG2 0.01 0.04 -0.06 -0.04 2.03 1.98 2dagA5 PRO 57 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 2dagA5 PRO 57 HD2 0.02 0.11 0.10 -0.04 3.68 3.87 2dagA5 PRO 57 HD3 0.01 0.11 0.16 -0.04 3.65 3.89 2dagA5 LEU 58 H -0.03 0.11 0.07 -0.55 8.37 7.98 2dagA5 LEU 58 HA 0.05 0.20 0.86 -0.75 4.35 4.70 2dagA5 LEU 58 HB2 -0.06 0.03 -0.09 -0.04 1.64 1.48 2dagA5 LEU 58 HB3 -0.10 -0.08 0.03 -0.04 1.64 1.45 2dagA5 LEU 58 HG -0.12 0.31 -0.29 -0.04 1.64 1.50 2dagA5 LEU 58 HD13 -0.11 -0.00 0.02 -0.04 0.93 0.80 2dagA5 LEU 58 HD23 -0.37 -0.02 -0.08 -0.04 0.89 0.38 2dagA5 ILE 59 H 0.07 0.11 0.07 -0.55 8.25 7.95 2dagA5 ILE 59 HA 0.02 -0.03 0.31 -0.75 4.18 3.73 2dagA5 ILE 59 HB 0.07 -0.06 0.09 -0.04 1.89 1.95 2dagA5 ILE 59 HG12 0.08 0.04 -0.04 -0.04 1.49 1.53 2dagA5 ILE 59 HG13 0.08 -0.04 0.01 -0.04 1.21 1.22 2dagA5 ILE 59 HG23 0.04 0.14 -0.03 -0.04 0.93 1.03 2dagA5 ILE 59 HD13 0.18 -0.01 0.03 -0.04 0.88 1.04 2dagA5 LEU 60 H -0.00 0.03 0.14 -0.55 8.37 8.00 2dagA5 LEU 60 HA -0.04 0.09 0.43 -0.75 4.35 4.07 2dagA5 LEU 60 HB2 -0.01 -0.04 0.02 -0.04 1.64 1.57 2dagA5 LEU 60 HB3 -0.02 0.07 -0.01 -0.04 1.64 1.64 2dagA5 LEU 60 HG -0.02 0.03 0.04 -0.04 1.64 1.65 2dagA5 LEU 60 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.85 2dagA5 LEU 60 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.84 2dagA5 PRO 61 HA -0.03 0.09 0.55 -0.51 4.44 4.55 2dagA5 PRO 61 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.21 2dagA5 PRO 61 HB3 -0.06 0.03 0.08 -0.04 2.02 2.03 2dagA5 PRO 61 HG2 -0.04 -0.00 0.10 -0.04 2.03 2.05 2dagA5 PRO 61 HG3 -0.07 0.02 0.08 -0.04 2.03 2.02 2dagA5 PRO 61 HD2 -0.03 0.05 0.17 -0.04 3.68 3.83 2dagA5 PRO 61 HD3 -0.06 0.15 0.20 -0.04 3.65 3.90 2dagA5 GLY 62 H 0.00 0.18 0.20 -0.55 8.43 8.27 2dagA5 GLY 62 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 2dagA5 GLY 62 HA3 -0.00 0.15 0.80 -0.51 4.01 4.45 2dagA5 SER 63 H 0.01 0.12 0.07 -0.55 8.46 8.11 2dagA5 SER 63 HA 0.01 0.16 0.61 -0.75 4.49 4.52 2dagA5 SER 63 HB2 0.01 -0.03 0.17 -0.04 3.95 4.05 2dagA5 SER 63 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 2dagA5 SER 64 H 0.02 0.49 0.01 -0.55 8.46 8.42 2dagA5 SER 64 HA 0.01 0.05 0.74 -0.75 4.49 4.54 2dagA5 SER 64 HB2 0.00 0.01 -0.49 -0.04 3.95 3.43 2dagA5 SER 64 HB3 0.01 0.01 0.04 -0.04 3.93 3.94 2dagA5 GLY 65 H 0.01 0.07 -0.01 -0.55 8.43 7.95 2dagA5 GLY 65 HA2 0.02 0.01 0.35 -0.51 4.01 3.88 2dagA5 GLY 65 HA3 0.02 0.07 0.36 -0.51 4.01 3.96 2dagA5 PRO 66 HA 0.03 0.12 0.53 -0.51 4.44 4.60 2dagA5 PRO 66 HB2 0.03 0.08 -0.06 -0.04 2.28 2.29 2dagA5 PRO 66 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 2dagA5 PRO 66 HG2 0.02 0.08 0.12 -0.04 2.03 2.22 2dagA5 PRO 66 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 2dagA5 PRO 66 HD2 0.03 0.12 0.21 -0.04 3.68 4.00 2dagA5 PRO 66 HD3 0.02 0.07 0.19 -0.04 3.65 3.89 2dagA5 GLY 67 H 0.04 0.11 0.06 -0.55 8.43 8.09 2dagA5 GLY 67 HA2 0.06 0.02 0.31 -0.51 4.01 3.89 2dagA5 GLY 67 HA3 0.08 0.11 0.68 -0.51 4.01 4.37 2dagA5 SER 68 H 0.08 0.16 0.10 -0.55 8.46 8.26 2dagA5 SER 68 HA 0.05 -0.01 0.37 -0.75 4.49 4.14 2dagA5 SER 68 HB2 0.03 -0.02 -0.20 -0.04 3.95 3.72 2dagA5 SER 68 HB3 0.02 0.22 0.04 -0.04 3.93 4.17 2dagA5 SER 69 H 0.01 0.15 -0.01 -0.55 8.46 8.07 2dagA5 SER 69 HA -0.03 0.11 0.56 -0.75 4.49 4.39 2dagA5 SER 69 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 2dagA5 SER 69 HB3 -0.09 0.01 0.01 -0.04 3.93 3.82 2dagA5 GLY 70 H -0.05 0.18 0.02 -0.55 8.43 8.03 2dagA5 GLY 70 HA2 -0.07 0.23 0.93 -0.51 4.01 4.58 2dagA5 GLY 70 HA3 -0.05 -0.02 0.35 -0.51 4.01 3.78 2dagA5 PRO 71 HA -0.15 0.06 0.47 -0.51 4.44 4.32 2dagA5 PRO 71 HB2 -0.20 0.12 -0.03 -0.04 2.28 2.13 2dagA5 PRO 71 HB3 -0.31 0.02 0.01 -0.04 2.02 1.70 2dagA5 PRO 71 HG2 -0.21 0.04 -0.03 -0.04 2.03 1.79 2dagA5 PRO 71 HG3 -0.44 0.03 -0.01 -0.04 2.03 1.56 2dagA5 PRO 71 HD2 -0.12 0.08 0.21 -0.04 3.68 3.80 2dagA5 PRO 71 HD3 -0.20 0.36 -0.04 -0.04 3.65 3.74 2dagA5 SER 72 H -0.11 0.04 0.15 -0.55 8.46 7.99 2dagA5 SER 72 HA -0.06 0.23 0.94 -0.75 4.49 4.85 2dagA5 SER 72 HB2 -0.06 -0.03 0.03 -0.04 3.95 3.85 2dagA5 SER 72 HB3 -0.05 -0.02 0.01 -0.04 3.93 3.83 2dagA5 SER 73 H -0.08 0.01 0.18 -0.55 8.46 8.02 2dagA5 SER 73 HA -0.06 0.18 0.64 -0.75 4.49 4.49 2dagA5 SER 73 HB2 -0.07 0.01 0.10 -0.04 3.95 3.95 2dagA5 SER 73 HB3 -0.06 0.01 0.08 -0.04 3.93 3.92 2dagA5 GLY 74 H -0.05 0.14 0.06 -0.55 8.43 8.03 2dagA5 GLY 74 HA2 -0.07 0.10 0.12 -0.51 4.01 3.65 2dagA5 GLY 74 HA3 -0.10 0.24 0.62 -0.51 4.01 4.27