============================================================================= 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 -7.003 -2.015 -3.372 -99.200 -91.000 TYR 31 0.840 8.586 4.217 1.241 -99.200 -91.000 TYR 32 0.840 7.432 0.068 -1.859 -99.200 -91.000 TRP 44 1.040 4.318 -0.039 -6.042 -99.200 -91.000 TRP6 44 1.020 3.502 -1.015 -4.068 -99.200 -91.000 HIS 48 0.900 4.328 -3.992 -4.897 -99.200 -91.000 PHE 54 1.000 -1.867 -4.730 -2.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dagA1 GLY 1 HA2 -0.00 -0.02 0.19 -0.51 4.01 3.67 2dagA1 GLY 1 HA3 -0.00 -0.06 0.19 -0.51 4.01 3.63 2dagA1 SER 2 H -0.00 0.21 0.09 -0.55 8.46 8.20 2dagA1 SER 2 HA -0.00 0.15 0.76 -0.75 4.49 4.65 2dagA1 SER 2 HB2 -0.00 0.02 -0.07 -0.04 3.95 3.86 2dagA1 SER 2 HB3 -0.00 0.08 -0.14 -0.04 3.93 3.83 2dagA1 SER 3 H -0.00 0.16 0.06 -0.55 8.46 8.14 2dagA1 SER 3 HA -0.00 0.03 0.39 -0.75 4.49 4.16 2dagA1 SER 3 HB2 -0.00 0.01 0.15 -0.04 3.95 4.07 2dagA1 SER 3 HB3 -0.00 0.00 0.15 -0.04 3.93 4.03 2dagA1 GLY 4 H -0.00 0.21 0.36 -0.55 8.43 8.45 2dagA1 GLY 4 HA2 -0.00 0.05 0.35 -0.51 4.01 3.89 2dagA1 GLY 4 HA3 -0.00 0.01 0.38 -0.51 4.01 3.89 2dagA1 SER 5 H -0.01 0.08 0.02 -0.55 8.46 8.01 2dagA1 SER 5 HA -0.01 -0.02 0.40 -0.75 4.49 4.10 2dagA1 SER 5 HB2 -0.01 0.12 -0.51 -0.04 3.95 3.52 2dagA1 SER 5 HB3 -0.01 0.18 0.12 -0.04 3.93 4.18 2dagA1 SER 6 H -0.01 0.75 0.11 -0.55 8.46 8.77 2dagA1 SER 6 HA -0.01 -0.03 0.32 -0.75 4.49 4.02 2dagA1 SER 6 HB2 -0.01 0.24 -0.05 -0.04 3.95 4.09 2dagA1 SER 6 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.88 2dagA1 GLY 7 H -0.01 0.02 0.09 -0.55 8.43 7.99 2dagA1 GLY 7 HA2 -0.01 -0.07 0.41 -0.51 4.01 3.83 2dagA1 GLY 7 HA3 -0.01 0.09 0.41 -0.51 4.01 3.98 2dagA1 LEU 8 H -0.01 0.06 0.05 -0.55 8.37 7.92 2dagA1 LEU 8 HA -0.02 0.01 0.28 -0.75 4.35 3.86 2dagA1 LEU 8 HB2 -0.02 0.00 -0.30 -0.04 1.64 1.28 2dagA1 LEU 8 HB3 -0.03 0.08 -0.07 -0.04 1.64 1.57 2dagA1 LEU 8 HG -0.03 -0.18 0.03 -0.04 1.64 1.41 2dagA1 LEU 8 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 2dagA1 LEU 8 HD23 -0.06 0.03 -0.02 -0.04 0.89 0.79 2dagA1 ASP 9 H -0.03 0.15 0.06 -0.55 8.40 8.03 2dagA1 ASP 9 HA -0.01 0.34 0.97 -0.75 4.63 5.17 2dagA1 ASP 9 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.69 2dagA1 ASP 9 HB3 -0.01 -0.22 0.02 -0.04 2.70 2.44 2dagA1 GLU 10 H -0.01 0.34 0.09 -0.55 8.60 8.47 2dagA1 GLU 10 HA -0.01 0.12 0.52 -0.75 4.29 4.16 2dagA1 GLU 10 HB2 -0.01 0.02 0.03 -0.04 2.09 2.09 2dagA1 GLU 10 HB3 -0.01 0.13 0.06 -0.04 1.99 2.12 2dagA1 GLU 10 HG2 -0.01 0.03 0.11 -0.04 2.34 2.43 2dagA1 GLU 10 HG3 -0.00 -0.02 -0.09 -0.04 2.34 2.19 2dagA1 SER 11 H -0.01 0.16 -0.03 -0.55 8.46 8.04 2dagA1 SER 11 HA 0.00 0.10 0.31 -0.75 4.49 4.15 2dagA1 SER 11 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 2dagA1 SER 11 HB3 0.00 0.04 -0.09 -0.04 3.93 3.84 2dagA1 VAL 12 H -0.01 0.09 -0.59 -0.55 8.24 7.19 2dagA1 VAL 12 HA 0.00 0.07 0.45 -0.75 4.13 3.90 2dagA1 VAL 12 HB -0.01 0.16 0.06 -0.04 2.12 2.28 2dagA1 VAL 12 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.81 2dagA1 VAL 12 HG23 -0.01 -0.04 -0.07 -0.04 0.95 0.79 2dagA1 ILE 13 H -0.01 0.22 -0.06 -0.55 8.25 7.85 2dagA1 ILE 13 HA 0.00 0.02 0.34 -0.75 4.18 3.79 2dagA1 ILE 13 HB -0.01 0.02 0.20 -0.04 1.89 2.06 2dagA1 ILE 13 HG12 -0.03 0.08 -0.27 -0.04 1.49 1.23 2dagA1 ILE 13 HG13 -0.02 -0.05 0.09 -0.04 1.21 1.19 2dagA1 ILE 13 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.73 2dagA1 ILE 13 HD13 -0.03 0.02 -0.12 -0.04 0.88 0.70 2dagA1 ILE 14 H 0.01 0.88 -0.07 -0.55 8.25 8.52 2dagA1 ILE 14 HA 0.02 0.00 0.30 -0.75 4.18 3.75 2dagA1 ILE 14 HB 0.01 0.07 0.06 -0.04 1.89 1.99 2dagA1 ILE 14 HG12 0.01 0.01 -0.04 -0.04 1.49 1.43 2dagA1 ILE 14 HG13 0.01 -0.02 -0.01 -0.04 1.21 1.15 2dagA1 ILE 14 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.77 2dagA1 ILE 14 HD13 0.00 -0.03 -0.27 -0.04 0.88 0.54 2dagA1 GLN 15 H 0.02 0.41 -0.22 -0.55 8.47 8.14 2dagA1 GLN 15 HA 0.04 0.02 0.34 -0.75 4.36 4.00 2dagA1 GLN 15 HB2 0.02 0.06 0.21 -0.04 2.15 2.40 2dagA1 GLN 15 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 2dagA1 GLN 15 HG2 0.02 -0.03 0.15 -0.04 2.40 2.49 2dagA1 GLN 15 HG3 0.01 0.04 0.16 -0.04 2.39 2.57 2dagA1 GLN 15 HE21 0.01 -0.07 -0.00 -0.04 6.97 6.87 2dagA1 GLN 15 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2dagA1 LEU 16 H 0.03 0.50 -0.01 -0.55 8.37 8.35 2dagA1 LEU 16 HA 0.09 -0.01 0.35 -0.75 4.35 4.03 2dagA1 LEU 16 HB2 0.02 0.09 0.13 -0.04 1.64 1.84 2dagA1 LEU 16 HB3 -0.10 -0.02 -0.01 -0.04 1.64 1.46 2dagA1 LEU 16 HG -0.01 0.08 0.09 -0.04 1.64 1.76 2dagA1 LEU 16 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 2dagA1 LEU 16 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.70 2dagA1 VAL 17 H 0.08 0.84 -0.14 -0.55 8.24 8.47 2dagA1 VAL 17 HA 0.17 0.05 0.43 -0.75 4.13 4.03 2dagA1 VAL 17 HB 0.06 0.15 0.15 -0.04 2.12 2.43 2dagA1 VAL 17 HG13 0.05 -0.02 0.02 -0.04 0.97 0.98 2dagA1 VAL 17 HG23 0.06 0.01 -0.10 -0.04 0.95 0.88 2dagA1 GLU 18 H 0.08 0.61 -0.17 -0.55 8.60 8.58 2dagA1 GLU 18 HA 0.05 -0.00 0.52 -0.75 4.29 4.11 2dagA1 GLU 18 HB2 0.05 0.05 0.19 -0.04 2.09 2.34 2dagA1 GLU 18 HB3 0.05 -0.06 -0.01 -0.04 1.99 1.93 2dagA1 GLU 18 HG2 0.03 -0.01 0.07 -0.04 2.34 2.40 2dagA1 GLU 18 HG3 0.03 -0.05 -0.03 -0.04 2.34 2.25 2dagA1 MET 19 H 0.16 0.44 -0.12 -0.55 8.47 8.40 2dagA1 MET 19 HA 0.10 0.01 0.45 -0.75 4.52 4.32 2dagA1 MET 19 HB2 0.33 0.13 0.17 -0.04 2.15 2.75 2dagA1 MET 19 HB3 0.38 -0.03 -0.03 -0.04 2.03 2.30 2dagA1 MET 19 HG2 0.11 -0.00 0.00 -0.04 2.63 2.70 2dagA1 MET 19 HG3 0.12 -0.06 -0.09 -0.04 2.56 2.48 2dagA1 MET 19 HE3 0.12 -0.02 -0.05 -0.04 2.10 2.11 2dagA1 GLY 20 H 0.14 0.19 -0.48 -0.55 8.43 7.73 2dagA1 GLY 20 HA2 -0.01 0.03 0.25 -0.51 4.01 3.76 2dagA1 GLY 20 HA3 -0.10 0.13 0.85 -0.51 4.01 4.38 2dagA1 PHE 21 H 0.20 0.25 0.22 -0.55 8.34 8.45 2dagA1 PHE 21 HA 0.12 0.23 0.84 -0.75 4.62 5.06 2dagA1 PHE 21 HB2 0.11 0.03 -0.35 -0.04 3.15 2.90 2dagA1 PHE 21 HB3 0.18 -0.01 -0.15 -0.04 3.06 3.04 2dagA1 PHE 21 HD2 0.34 0.08 -0.13 -0.04 7.28 7.52 2dagA1 PHE 21 HE2 0.04 -0.01 -0.11 -0.04 7.38 7.26 2dagA1 PHE 21 HZ 0.03 -0.02 -0.10 -0.04 7.32 7.19 2dagA1 PRO 22 HA 0.04 0.09 0.59 -0.51 4.44 4.65 2dagA1 PRO 22 HB2 -0.07 -0.07 0.06 -0.04 2.28 2.16 2dagA1 PRO 22 HB3 -0.03 0.09 0.10 -0.04 2.02 2.14 2dagA1 PRO 22 HG2 -0.38 0.05 0.12 -0.04 2.03 1.78 2dagA1 PRO 22 HG3 -0.14 0.07 0.11 -0.04 2.03 2.03 2dagA1 PRO 22 HD2 0.36 0.09 0.13 -0.04 3.68 4.22 2dagA1 PRO 22 HD3 0.18 0.24 0.19 -0.04 3.65 4.22 2dagA1 MET 23 H 0.03 0.23 0.21 -0.55 8.47 8.38 2dagA1 MET 23 HA 0.04 0.08 0.30 -0.75 4.52 4.18 2dagA1 MET 23 HB2 0.01 0.07 0.19 -0.04 2.15 2.38 2dagA1 MET 23 HB3 -0.01 -0.02 0.09 -0.04 2.03 2.05 2dagA1 MET 23 HG2 -0.01 0.01 -0.04 -0.04 2.63 2.56 2dagA1 MET 23 HG3 0.01 -0.05 -0.00 -0.04 2.56 2.48 2dagA1 MET 23 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 2dagA1 ASP 24 H -0.02 0.14 -0.08 -0.55 8.40 7.89 2dagA1 ASP 24 HA -0.04 0.02 0.31 -0.75 4.63 4.17 2dagA1 ASP 24 HB2 -0.04 0.09 0.05 -0.04 2.71 2.77 2dagA1 ASP 24 HB3 -0.03 0.04 -0.01 -0.04 2.70 2.66 2dagA1 ALA 25 H -0.06 0.12 -0.25 -0.55 8.40 7.67 2dagA1 ALA 25 HA 0.08 0.12 0.38 -0.75 4.34 4.16 2dagA1 ALA 25 HB3 -0.37 0.06 0.07 -0.04 1.41 1.12 2dagA1 CYS 26 H 0.05 0.71 -0.16 -0.55 8.50 8.56 2dagA1 CYS 26 HA 0.08 -0.03 0.37 -0.75 4.58 4.25 2dagA1 CYS 26 HB2 0.04 0.10 0.13 -0.04 2.97 3.20 2dagA1 CYS 26 HB3 0.03 -0.16 0.04 -0.04 2.97 2.84 2dagA1 ARG 27 H -0.02 0.82 -0.08 -0.55 8.46 8.63 2dagA1 ARG 27 HA -0.07 -0.08 0.46 -0.75 4.34 3.90 2dagA1 ARG 27 HB2 -0.07 0.11 0.11 -0.04 1.90 2.01 2dagA1 ARG 27 HB3 -0.12 -0.04 0.01 -0.04 1.80 1.60 2dagA1 ARG 27 HG2 -0.07 -0.04 -0.01 -0.04 1.67 1.51 2dagA1 ARG 27 HG3 -0.04 -0.06 -0.07 -0.04 1.67 1.46 2dagA1 ARG 27 HD2 -0.04 -0.05 -0.11 -0.04 3.22 2.99 2dagA1 ARG 27 HD3 -0.05 -0.01 -0.14 -0.04 3.22 2.98 2dagA1 LYS 28 H -0.05 0.41 -0.41 -0.55 8.42 7.82 2dagA1 LYS 28 HA -0.28 0.00 0.55 -0.75 4.32 3.83 2dagA1 LYS 28 HB2 0.14 0.19 0.26 -0.04 1.87 2.42 2dagA1 LYS 28 HB3 0.21 -0.04 -0.00 -0.04 1.79 1.92 2dagA1 LYS 28 HG2 -0.09 -0.10 -0.01 -0.04 1.46 1.21 2dagA1 LYS 28 HG3 0.01 0.04 -0.17 -0.04 1.46 1.29 2dagA1 LYS 28 HD2 0.52 -0.08 -0.07 -0.04 1.69 2.02 2dagA1 LYS 28 HD3 0.17 -0.06 -0.33 -0.04 1.68 1.42 2dagA1 LYS 28 HE2 0.17 0.02 -0.09 -0.04 2.99 3.05 2dagA1 LYS 28 HE3 0.61 -0.08 0.01 -0.04 2.99 3.48 2dagA1 ALA 29 H -0.21 0.60 0.02 -0.55 8.40 8.26 2dagA1 ALA 29 HA -1.74 0.05 0.35 -0.75 4.34 2.25 2dagA1 ALA 29 HB3 0.11 0.04 0.10 -0.04 1.41 1.62 2dagA1 VAL 30 H -0.14 0.41 -0.05 -0.55 8.24 7.91 2dagA1 VAL 30 HA -0.11 -0.08 0.33 -0.75 4.13 3.52 2dagA1 VAL 30 HB -0.08 0.11 0.11 -0.04 2.12 2.22 2dagA1 VAL 30 HG13 -0.05 -0.05 -0.00 -0.04 0.97 0.83 2dagA1 VAL 30 HG23 -0.05 0.08 0.09 -0.04 0.95 1.03 2dagA1 TYR 31 H -0.11 0.39 -0.39 -0.55 8.29 7.63 2dagA1 TYR 31 HA -0.20 -0.07 0.36 -0.75 4.56 3.90 2dagA1 TYR 31 HB2 -0.28 0.09 0.22 -0.04 3.06 3.04 2dagA1 TYR 31 HB3 -0.55 0.15 0.31 -0.04 2.98 2.86 2dagA1 TYR 31 HD2 -0.68 -0.03 0.06 -0.04 7.15 6.46 2dagA1 TYR 31 HE2 -0.24 -0.03 -0.01 -0.04 6.85 6.53 2dagA1 TYR 32 H -0.58 0.73 0.12 -0.55 8.29 8.01 2dagA1 TYR 32 HA -0.58 -0.03 0.38 -0.75 4.56 3.58 2dagA1 TYR 32 HB2 -1.24 0.10 0.23 -0.04 3.06 2.11 2dagA1 TYR 32 HB3 -0.45 -0.05 0.01 -0.04 2.98 2.45 2dagA1 TYR 32 HD2 -1.01 -0.02 -0.16 -0.04 7.15 5.92 2dagA1 TYR 32 HE2 0.22 -0.01 -0.01 -0.04 6.85 7.01 2dagA1 THR 33 H -0.37 0.77 -0.03 -0.55 8.28 8.10 2dagA1 THR 33 HA -0.06 -0.00 0.35 -0.75 4.39 3.92 2dagA1 THR 33 HB -0.03 -0.10 -0.09 -0.04 4.32 4.06 2dagA1 THR 33 HG23 -0.17 -0.06 -0.08 -0.04 1.22 0.86 2dagA1 GLY 34 H -0.19 0.45 -0.56 -0.55 8.43 7.58 2dagA1 GLY 34 HA2 -0.12 0.01 0.38 -0.51 4.01 3.77 2dagA1 GLY 34 HA3 -0.09 0.01 0.52 -0.51 4.01 3.94 2dagA1 ASN 35 H -0.08 0.67 0.06 -0.55 8.53 8.63 2dagA1 ASN 35 HA -0.04 -0.16 0.36 -0.75 4.76 4.17 2dagA1 ASN 35 HB2 -0.03 -0.08 -0.13 -0.04 2.88 2.59 2dagA1 ASN 35 HB3 -0.03 0.22 0.15 -0.04 2.79 3.09 2dagA1 ASN 35 HD21 -0.02 0.00 -0.20 -0.04 7.03 6.78 2dagA1 ASN 35 HD22 -0.02 -0.00 -0.24 -0.04 7.74 7.44 2dagA1 SER 36 H -0.03 0.08 -0.05 -0.55 8.46 7.91 2dagA1 SER 36 HA -0.01 0.20 0.66 -0.75 4.49 4.58 2dagA1 SER 36 HB2 -0.01 -0.02 -0.10 -0.04 3.95 3.78 2dagA1 SER 36 HB3 -0.00 -0.08 0.17 -0.04 3.93 3.98 2dagA1 GLY 37 H -0.01 0.10 -0.02 -0.55 8.43 7.95 2dagA1 GLY 37 HA2 -0.00 0.06 0.35 -0.51 4.01 3.90 2dagA1 GLY 37 HA3 -0.00 0.18 0.63 -0.51 4.01 4.32 2dagA1 ALA 38 H 0.00 0.19 0.16 -0.55 8.40 8.20 2dagA1 ALA 38 HA -0.01 0.12 0.56 -0.75 4.34 4.26 2dagA1 ALA 38 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 2dagA1 GLU 39 H 0.01 0.10 0.06 -0.55 8.60 8.22 2dagA1 GLU 39 HA 0.01 0.10 0.32 -0.75 4.29 3.96 2dagA1 GLU 39 HB2 0.01 -0.05 0.14 -0.04 2.09 2.15 2dagA1 GLU 39 HB3 0.01 0.11 -0.05 -0.04 1.99 2.02 2dagA1 GLU 39 HG2 0.01 0.04 0.05 -0.04 2.34 2.39 2dagA1 GLU 39 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 2dagA1 ALA 40 H 0.01 0.09 -0.36 -0.55 8.40 7.60 2dagA1 ALA 40 HA 0.04 0.06 0.34 -0.75 4.34 4.03 2dagA1 ALA 40 HB3 0.02 0.06 -0.02 -0.04 1.41 1.42 2dagA1 ALA 41 H 0.01 0.31 -0.32 -0.55 8.40 7.85 2dagA1 ALA 41 HA 0.03 0.02 0.23 -0.75 4.34 3.87 2dagA1 ALA 41 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 2dagA1 MET 42 H 0.01 1.01 -0.05 -0.55 8.47 8.90 2dagA1 MET 42 HA -0.06 -0.02 0.32 -0.75 4.52 4.01 2dagA1 MET 42 HB2 0.00 0.15 0.13 -0.04 2.15 2.40 2dagA1 MET 42 HB3 -0.03 -0.01 -0.03 -0.04 2.03 1.92 2dagA1 MET 42 HG2 -0.06 0.00 -0.03 -0.04 2.63 2.51 2dagA1 MET 42 HG3 -0.03 -0.02 0.00 -0.04 2.56 2.48 2dagA1 MET 42 HE3 0.01 0.01 -0.06 -0.04 2.10 2.01 2dagA1 ASN 43 H 0.04 0.66 -0.11 -0.55 8.53 8.56 2dagA1 ASN 43 HA 0.01 -0.02 0.33 -0.75 4.76 4.32 2dagA1 ASN 43 HB2 0.05 0.12 0.21 -0.04 2.88 3.21 2dagA1 ASN 43 HB3 0.08 0.02 0.07 -0.04 2.79 2.92 2dagA1 ASN 43 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 2dagA1 ASN 43 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 2dagA1 TRP 44 H 0.24 0.51 -0.10 -0.55 7.97 8.08 2dagA1 TRP 44 HA 0.03 -0.01 0.36 -0.75 4.62 4.25 2dagA1 TRP 44 HB2 0.00 0.00 0.12 -0.04 3.23 3.31 2dagA1 TRP 44 HB3 -0.01 0.14 0.16 -0.04 3.23 3.49 2dagA1 TRP 44 HD1 0.00 0.01 -0.01 -0.04 7.22 7.19 2dagA1 TRP 44 HE1 -0.28 0.01 -0.02 -0.04 10.20 9.87 2dagA1 TRP 44 HE3 -0.02 0.07 -0.30 -0.04 7.59 7.29 2dagA1 TRP 44 HZ2 -1.29 0.01 -0.05 -0.04 7.44 6.07 2dagA1 TRP 44 HZ3 0.15 0.06 -0.02 -0.04 7.13 7.28 2dagA1 TRP 44 HH2 -0.08 0.09 -0.04 -0.04 7.19 7.11 2dagA1 VAL 45 H 0.23 0.47 -0.27 -0.55 8.24 8.11 2dagA1 VAL 45 HA -0.00 -0.03 0.52 -0.75 4.13 3.87 2dagA1 VAL 45 HB -0.16 0.12 0.19 -0.04 2.12 2.23 2dagA1 VAL 45 HG13 -0.27 -0.02 -0.07 -0.04 0.97 0.57 2dagA1 VAL 45 HG23 0.23 -0.06 -0.06 -0.04 0.95 1.02 2dagA1 MET 46 H -0.07 0.83 0.16 -0.55 8.47 8.85 2dagA1 MET 46 HA -0.10 -0.02 0.32 -0.75 4.52 3.97 2dagA1 MET 46 HB2 -0.04 0.08 0.10 -0.04 2.15 2.25 2dagA1 MET 46 HB3 -0.04 -0.05 0.04 -0.04 2.03 1.94 2dagA1 MET 46 HG2 -0.04 0.12 -0.31 -0.04 2.63 2.36 2dagA1 MET 46 HG3 -0.01 -0.07 -0.09 -0.04 2.56 2.35 2dagA1 MET 46 HE3 -0.09 -0.01 -0.07 -0.04 2.10 1.88 2dagA1 SER 47 H -0.16 0.44 -0.58 -0.55 8.46 7.62 2dagA1 SER 47 HA -0.15 0.09 0.66 -0.75 4.49 4.34 2dagA1 SER 47 HB2 -0.17 0.09 0.09 -0.04 3.95 3.91 2dagA1 SER 47 HB3 -0.27 -0.03 -0.05 -0.04 3.93 3.54 2dagA1 HIS 48 H -0.38 0.71 0.19 -0.55 8.41 8.38 2dagA1 HIS 48 HA -0.42 0.01 0.47 -0.75 4.63 3.93 2dagA1 HIS 48 HB2 -0.89 0.10 0.29 -0.04 3.26 2.72 2dagA1 HIS 48 HB3 -0.22 -0.03 0.02 -0.04 3.20 2.93 2dagA1 HIS 48 HD2 -2.00 0.07 0.08 -0.04 6.97 5.07 2dagA1 HIS 48 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 2dagA1 MET 49 H -0.68 0.82 0.14 -0.55 8.47 8.21 2dagA1 MET 49 HA -0.51 -0.07 0.31 -0.75 4.52 3.50 2dagA1 MET 49 HB2 -0.21 -0.07 0.01 -0.04 2.15 1.84 2dagA1 MET 49 HB3 -0.81 -0.02 0.04 -0.04 2.03 1.20 2dagA1 MET 49 HG2 -0.24 0.07 -0.09 -0.04 2.63 2.33 2dagA1 MET 49 HG3 -0.14 0.06 -0.40 -0.04 2.56 2.04 2dagA1 MET 49 HE3 0.01 -0.01 -0.10 -0.04 2.10 1.96 2dagA1 ASP 50 H -0.20 0.17 -1.16 -0.55 8.40 6.66 2dagA1 ASP 50 HA -0.07 -0.06 0.28 -0.75 4.63 4.02 2dagA1 ASP 50 HB2 -0.12 0.05 0.14 -0.04 2.71 2.73 2dagA1 ASP 50 HB3 -0.15 0.11 0.10 -0.04 2.70 2.72 2dagA1 ASP 51 H -0.09 1.04 -0.11 -0.55 8.40 8.69 2dagA1 ASP 51 HA -0.02 0.18 0.90 -0.75 4.63 4.93 2dagA1 ASP 51 HB2 -0.10 0.16 0.09 -0.04 2.71 2.83 2dagA1 ASP 51 HB3 -0.01 -0.33 -0.04 -0.04 2.70 2.28 2dagA1 PRO 52 HA 0.09 0.16 0.55 -0.51 4.44 4.73 2dagA1 PRO 52 HB2 0.04 -0.02 0.05 -0.04 2.28 2.31 2dagA1 PRO 52 HB3 0.04 0.07 0.12 -0.04 2.02 2.20 2dagA1 PRO 52 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 2dagA1 PRO 52 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2dagA1 PRO 52 HD2 0.01 0.05 0.21 -0.04 3.68 3.90 2dagA1 PRO 52 HD3 0.00 0.25 0.27 -0.04 3.65 4.13 2dagA1 ASP 53 H 0.06 0.14 -0.42 -0.55 8.40 7.63 2dagA1 ASP 53 HA 0.07 0.12 0.62 -0.75 4.63 4.68 2dagA1 ASP 53 HB2 0.06 0.01 0.10 -0.04 2.71 2.84 2dagA1 ASP 53 HB3 0.04 -0.02 0.02 -0.04 2.70 2.70 2dagA1 PHE 54 H 0.23 0.18 -0.78 -0.55 8.34 7.42 2dagA1 PHE 54 HA 0.16 0.14 0.56 -0.75 4.62 4.72 2dagA1 PHE 54 HB2 0.05 0.09 -0.46 -0.04 3.15 2.79 2dagA1 PHE 54 HB3 0.07 0.13 0.07 -0.04 3.06 3.29 2dagA1 PHE 54 HD2 0.14 0.03 -0.01 -0.04 7.28 7.40 2dagA1 PHE 54 HE2 0.36 -0.00 -0.04 -0.04 7.38 7.66 2dagA1 PHE 54 HZ 0.33 -0.05 -0.08 -0.04 7.32 7.48 2dagA1 ALA 55 H 0.03 0.14 0.02 -0.55 8.40 8.04 2dagA1 ALA 55 HA -0.53 -0.01 0.42 -0.75 4.34 3.46 2dagA1 ALA 55 HB3 -0.05 0.00 0.09 -0.04 1.41 1.40 2dagA1 ASN 56 H 0.01 -0.02 -0.40 -0.55 8.53 7.58 2dagA1 ASN 56 HA 0.01 -0.04 0.22 -0.75 4.76 4.20 2dagA1 ASN 56 HB2 0.08 0.18 -0.20 -0.04 2.88 2.90 2dagA1 ASN 56 HB3 0.04 -0.00 0.00 -0.04 2.79 2.79 2dagA1 ASN 56 HD21 0.05 0.04 -0.02 -0.04 7.03 7.06 2dagA1 ASN 56 HD22 0.04 -0.03 -0.02 -0.04 7.74 7.69 2dagA1 PRO 57 HA 0.01 0.06 0.47 -0.51 4.44 4.46 2dagA1 PRO 57 HB2 0.00 0.09 0.07 -0.04 2.28 2.41 2dagA1 PRO 57 HB3 -0.01 -0.05 0.11 -0.04 2.02 2.03 2dagA1 PRO 57 HG2 0.02 0.06 -0.02 -0.04 2.03 2.05 2dagA1 PRO 57 HG3 0.00 -0.01 0.05 -0.04 2.03 2.03 2dagA1 PRO 57 HD2 0.03 0.07 0.10 -0.04 3.68 3.84 2dagA1 PRO 57 HD3 0.01 0.07 0.15 -0.04 3.65 3.84 2dagA1 LEU 58 H -0.00 0.00 0.08 -0.55 8.37 7.91 2dagA1 LEU 58 HA 0.12 0.11 0.40 -0.75 4.35 4.22 2dagA1 LEU 58 HB2 -0.06 -0.06 0.10 -0.04 1.64 1.58 2dagA1 LEU 58 HB3 -0.03 0.09 0.02 -0.04 1.64 1.68 2dagA1 LEU 58 HG 0.01 0.05 0.01 -0.04 1.64 1.67 2dagA1 LEU 58 HD13 -0.22 -0.01 -0.04 -0.04 0.93 0.62 2dagA1 LEU 58 HD23 -0.19 -0.01 0.03 -0.04 0.89 0.68 2dagA1 ILE 59 H 0.14 0.06 0.11 -0.55 8.25 8.01 2dagA1 ILE 59 HA 0.08 0.01 0.34 -0.75 4.18 3.86 2dagA1 ILE 59 HB 0.09 -0.03 0.07 -0.04 1.89 1.98 2dagA1 ILE 59 HG12 0.13 0.01 0.05 -0.04 1.49 1.64 2dagA1 ILE 59 HG13 0.17 0.04 0.10 -0.04 1.21 1.47 2dagA1 ILE 59 HG23 0.06 -0.02 -0.04 -0.04 0.93 0.90 2dagA1 ILE 59 HD13 0.24 -0.01 0.05 -0.04 0.88 1.12 2dagA1 LEU 60 H 0.04 0.04 0.17 -0.55 8.37 8.08 2dagA1 LEU 60 HA 0.02 0.26 0.79 -0.75 4.35 4.66 2dagA1 LEU 60 HB2 0.03 -0.11 0.03 -0.04 1.64 1.55 2dagA1 LEU 60 HB3 0.02 0.02 -0.11 -0.04 1.64 1.53 2dagA1 LEU 60 HG 0.02 0.24 -0.17 -0.04 1.64 1.69 2dagA1 LEU 60 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 2dagA1 LEU 60 HD23 0.01 0.00 -0.03 -0.04 0.89 0.82 2dagA1 PRO 61 HA 0.02 0.08 0.47 -0.51 4.44 4.50 2dagA1 PRO 61 HB2 0.01 0.04 0.16 -0.04 2.28 2.45 2dagA1 PRO 61 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2dagA1 PRO 61 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 2dagA1 PRO 61 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2dagA1 PRO 61 HD2 0.01 0.07 0.05 -0.04 3.68 3.76 2dagA1 PRO 61 HD3 0.01 0.20 0.17 -0.04 3.65 3.98 2dagA1 GLY 62 H 0.02 0.41 0.15 -0.55 8.43 8.47 2dagA1 GLY 62 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 2dagA1 GLY 62 HA3 0.01 0.07 0.37 -0.51 4.01 3.96 2dagA1 SER 63 H 0.02 0.06 -0.03 -0.55 8.46 7.96 2dagA1 SER 63 HA 0.01 -0.05 0.17 -0.75 4.49 3.87 2dagA1 SER 63 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 2dagA1 SER 63 HB3 0.01 0.06 -0.13 -0.04 3.93 3.84 2dagA1 SER 64 H 0.01 -0.06 0.10 -0.55 8.46 7.96 2dagA1 SER 64 HA 0.01 0.24 1.03 -0.75 4.49 5.01 2dagA1 SER 64 HB2 0.01 -0.03 0.03 -0.04 3.95 3.92 2dagA1 SER 64 HB3 0.01 0.15 0.04 -0.04 3.93 4.08 2dagA1 GLY 65 H 0.01 0.05 0.06 -0.55 8.43 8.00 2dagA1 GLY 65 HA2 0.01 0.27 0.91 -0.51 4.01 4.69 2dagA1 GLY 65 HA3 0.00 -0.01 0.35 -0.51 4.01 3.85 2dagA1 PRO 66 HA 0.01 0.06 0.50 -0.51 4.44 4.50 2dagA1 PRO 66 HB2 0.01 0.01 -0.06 -0.04 2.28 2.21 2dagA1 PRO 66 HB3 0.01 -0.00 -0.00 -0.04 2.02 1.99 2dagA1 PRO 66 HG2 0.01 0.06 -0.00 -0.04 2.03 2.05 2dagA1 PRO 66 HG3 0.01 0.04 -0.10 -0.04 2.03 1.95 2dagA1 PRO 66 HD2 0.01 0.15 0.13 -0.04 3.68 3.92 2dagA1 PRO 66 HD3 0.01 0.18 -0.65 -0.04 3.65 3.16 2dagA1 GLY 67 H 0.01 0.13 0.03 -0.55 8.43 8.05 2dagA1 GLY 67 HA2 0.01 0.22 0.83 -0.51 4.01 4.55 2dagA1 GLY 67 HA3 0.01 0.02 0.35 -0.51 4.01 3.87 2dagA1 SER 68 H 0.01 0.33 -0.06 -0.55 8.46 8.20 2dagA1 SER 68 HA 0.01 0.15 0.82 -0.75 4.49 4.71 2dagA1 SER 68 HB2 0.01 -0.04 -0.22 -0.04 3.95 3.66 2dagA1 SER 68 HB3 0.01 0.05 -0.10 -0.04 3.93 3.85 2dagA1 SER 69 H 0.01 0.03 0.10 -0.55 8.46 8.05 2dagA1 SER 69 HA 0.01 0.25 0.96 -0.75 4.49 4.95 2dagA1 SER 69 HB2 0.01 -0.03 -0.09 -0.04 3.95 3.79 2dagA1 SER 69 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.84 2dagA1 GLY 70 H 0.01 0.01 0.11 -0.55 8.43 8.01 2dagA1 GLY 70 HA2 0.01 0.06 0.39 -0.51 4.01 3.95 2dagA1 GLY 70 HA3 0.01 0.10 0.41 -0.51 4.01 4.02 2dagA1 PRO 71 HA 0.00 0.02 0.54 -0.51 4.44 4.49 2dagA1 PRO 71 HB2 0.00 0.32 0.01 -0.04 2.28 2.57 2dagA1 PRO 71 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 2dagA1 PRO 71 HG2 0.00 0.07 0.07 -0.04 2.03 2.13 2dagA1 PRO 71 HG3 0.00 0.00 0.07 -0.04 2.03 2.07 2dagA1 PRO 71 HD2 0.01 0.13 0.18 -0.04 3.68 3.95 2dagA1 PRO 71 HD3 0.01 -0.05 0.20 -0.04 3.65 3.77 2dagA1 SER 72 H 0.00 0.09 0.19 -0.55 8.46 8.20 2dagA1 SER 72 HA 0.00 0.09 0.35 -0.75 4.49 4.18 2dagA1 SER 72 HB2 0.00 0.05 0.16 -0.04 3.95 4.12 2dagA1 SER 72 HB3 0.00 -0.11 0.18 -0.04 3.93 3.96 2dagA1 SER 73 H 0.00 0.02 -0.00 -0.55 8.46 7.94 2dagA1 SER 73 HA 0.00 0.20 0.80 -0.75 4.49 4.73 2dagA1 SER 73 HB2 0.00 -0.03 0.07 -0.04 3.95 3.94 2dagA1 SER 73 HB3 0.00 0.03 -0.07 -0.04 3.93 3.85 2dagA1 GLY 74 H 0.00 0.09 0.04 -0.55 8.43 8.01 2dagA1 GLY 74 HA2 0.00 0.25 0.68 -0.51 4.01 4.43 2dagA1 GLY 74 HA3 0.00 0.08 0.14 -0.51 4.01 3.73