============================================================================= 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 -7.321 -2.239 -3.148 -99.200 -91.000 TYR 31 0.840 8.703 4.428 1.250 -99.200 -91.000 TYR 32 0.840 7.436 0.117 -1.890 -99.200 -91.000 TRP 44 1.040 4.239 -0.087 -5.888 -99.200 -91.000 TRP6 44 1.020 3.209 -1.104 -4.039 -99.200 -91.000 HIS 48 0.900 4.253 -3.793 -4.975 -99.200 -91.000 PHE 54 1.000 -2.191 -4.926 -2.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dagA4 GLY 1 HA2 -0.00 -0.00 0.14 -0.51 4.01 3.64 2dagA4 GLY 1 HA3 -0.00 -0.08 0.15 -0.51 4.01 3.57 2dagA4 SER 2 H -0.00 0.15 -0.00 -0.55 8.46 8.06 2dagA4 SER 2 HA -0.00 0.03 0.44 -0.75 4.49 4.20 2dagA4 SER 2 HB2 -0.00 0.18 -0.32 -0.04 3.95 3.77 2dagA4 SER 2 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 2dagA4 SER 3 H -0.00 0.18 0.05 -0.55 8.46 8.13 2dagA4 SER 3 HA -0.00 0.01 0.39 -0.75 4.49 4.13 2dagA4 SER 3 HB2 -0.00 0.21 0.22 -0.04 3.95 4.34 2dagA4 SER 3 HB3 -0.00 -0.05 -0.00 -0.04 3.93 3.83 2dagA4 GLY 4 H -0.00 0.92 0.02 -0.55 8.43 8.82 2dagA4 GLY 4 HA2 -0.00 0.00 0.20 -0.51 4.01 3.70 2dagA4 GLY 4 HA3 -0.00 0.05 0.79 -0.51 4.01 4.33 2dagA4 SER 5 H -0.01 0.02 0.09 -0.55 8.46 8.02 2dagA4 SER 5 HA -0.00 0.28 0.93 -0.75 4.49 4.94 2dagA4 SER 5 HB2 -0.01 0.00 0.03 -0.04 3.95 3.94 2dagA4 SER 5 HB3 -0.01 -0.16 0.13 -0.04 3.93 3.86 2dagA4 SER 6 H -0.01 -0.03 0.09 -0.55 8.46 7.97 2dagA4 SER 6 HA -0.01 -0.08 0.38 -0.75 4.49 4.02 2dagA4 SER 6 HB2 -0.01 -0.08 -0.10 -0.04 3.95 3.72 2dagA4 SER 6 HB3 -0.01 0.22 -0.11 -0.04 3.93 3.99 2dagA4 GLY 7 H -0.01 -0.06 0.07 -0.55 8.43 7.88 2dagA4 GLY 7 HA2 -0.01 0.28 0.72 -0.51 4.01 4.49 2dagA4 GLY 7 HA3 -0.01 -0.06 0.30 -0.51 4.01 3.74 2dagA4 LEU 8 H -0.01 -0.03 0.11 -0.55 8.37 7.89 2dagA4 LEU 8 HA -0.02 0.23 0.53 -0.75 4.35 4.33 2dagA4 LEU 8 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.65 2dagA4 LEU 8 HB3 -0.03 -0.05 -0.07 -0.04 1.64 1.46 2dagA4 LEU 8 HG -0.03 -0.04 -0.01 -0.04 1.64 1.52 2dagA4 LEU 8 HD13 0.03 0.03 -0.10 -0.04 0.93 0.85 2dagA4 LEU 8 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.78 2dagA4 ASP 9 H -0.02 0.23 0.11 -0.55 8.40 8.17 2dagA4 ASP 9 HA -0.01 0.22 0.89 -0.75 4.63 4.97 2dagA4 ASP 9 HB2 -0.01 0.15 -0.08 -0.04 2.71 2.73 2dagA4 ASP 9 HB3 -0.01 -0.23 -0.04 -0.04 2.70 2.38 2dagA4 GLU 10 H -0.01 0.25 0.13 -0.55 8.60 8.42 2dagA4 GLU 10 HA -0.01 0.16 0.63 -0.75 4.29 4.32 2dagA4 GLU 10 HB2 -0.01 0.05 0.05 -0.04 2.09 2.14 2dagA4 GLU 10 HB3 -0.02 0.08 0.07 -0.04 1.99 2.08 2dagA4 GLU 10 HG2 -0.01 -0.02 0.13 -0.04 2.34 2.40 2dagA4 GLU 10 HG3 -0.00 0.02 -0.07 -0.04 2.34 2.25 2dagA4 SER 11 H -0.00 0.14 0.03 -0.55 8.46 8.08 2dagA4 SER 11 HA 0.01 0.11 0.32 -0.75 4.49 4.17 2dagA4 SER 11 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 2dagA4 SER 11 HB3 0.01 0.03 -0.05 -0.04 3.93 3.87 2dagA4 VAL 12 H 0.00 0.05 -0.64 -0.55 8.24 7.10 2dagA4 VAL 12 HA 0.02 0.09 0.42 -0.75 4.13 3.91 2dagA4 VAL 12 HB -0.00 0.15 -0.02 -0.04 2.12 2.21 2dagA4 VAL 12 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 2dagA4 VAL 12 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.80 2dagA4 ILE 13 H 0.00 0.15 -0.19 -0.55 8.25 7.67 2dagA4 ILE 13 HA 0.03 0.05 0.39 -0.75 4.18 3.89 2dagA4 ILE 13 HB -0.00 0.04 0.23 -0.04 1.89 2.11 2dagA4 ILE 13 HG12 -0.03 0.01 -0.13 -0.04 1.49 1.29 2dagA4 ILE 13 HG13 -0.02 0.02 0.09 -0.04 1.21 1.26 2dagA4 ILE 13 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.79 2dagA4 ILE 13 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.76 2dagA4 ILE 14 H 0.01 0.76 -0.01 -0.55 8.25 8.47 2dagA4 ILE 14 HA 0.02 0.02 0.31 -0.75 4.18 3.77 2dagA4 ILE 14 HB 0.01 0.04 0.08 -0.04 1.89 1.98 2dagA4 ILE 14 HG12 0.01 0.02 -0.03 -0.04 1.49 1.45 2dagA4 ILE 14 HG13 0.01 -0.02 0.00 -0.04 1.21 1.16 2dagA4 ILE 14 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 2dagA4 ILE 14 HD13 0.00 -0.03 -0.23 -0.04 0.88 0.58 2dagA4 GLN 15 H 0.03 0.39 -0.34 -0.55 8.47 8.00 2dagA4 GLN 15 HA 0.04 0.02 0.33 -0.75 4.36 4.00 2dagA4 GLN 15 HB2 0.05 0.11 0.17 -0.04 2.15 2.45 2dagA4 GLN 15 HB3 0.05 -0.03 0.02 -0.04 2.02 2.02 2dagA4 GLN 15 HG2 0.03 -0.05 0.10 -0.04 2.40 2.44 2dagA4 GLN 15 HG3 0.03 0.05 0.12 -0.04 2.39 2.55 2dagA4 GLN 15 HE21 0.03 -0.06 -0.00 -0.04 6.97 6.89 2dagA4 GLN 15 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.66 2dagA4 LEU 16 H 0.09 0.45 -0.05 -0.55 8.37 8.31 2dagA4 LEU 16 HA 0.24 0.00 0.34 -0.75 4.35 4.19 2dagA4 LEU 16 HB2 0.14 0.06 0.15 -0.04 1.64 1.94 2dagA4 LEU 16 HB3 0.26 -0.01 -0.01 -0.04 1.64 1.84 2dagA4 LEU 16 HG 0.09 0.12 0.12 -0.04 1.64 1.93 2dagA4 LEU 16 HD13 0.06 -0.04 -0.05 -0.04 0.93 0.86 2dagA4 LEU 16 HD23 0.14 -0.01 -0.00 -0.04 0.89 0.97 2dagA4 VAL 17 H 0.11 0.74 -0.14 -0.55 8.24 8.40 2dagA4 VAL 17 HA 0.15 -0.01 0.42 -0.75 4.13 3.94 2dagA4 VAL 17 HB 0.05 0.10 0.12 -0.04 2.12 2.35 2dagA4 VAL 17 HG13 0.03 -0.04 0.00 -0.04 0.97 0.92 2dagA4 VAL 17 HG23 0.06 -0.08 -0.14 -0.04 0.95 0.75 2dagA4 GLU 18 H 0.05 0.69 -0.16 -0.55 8.60 8.64 2dagA4 GLU 18 HA 0.00 -0.05 0.39 -0.75 4.29 3.88 2dagA4 GLU 18 HB2 0.03 0.06 0.24 -0.04 2.09 2.38 2dagA4 GLU 18 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 2dagA4 GLU 18 HG2 0.01 -0.05 0.00 -0.04 2.34 2.26 2dagA4 GLU 18 HG3 0.01 -0.08 -0.01 -0.04 2.34 2.22 2dagA4 MET 19 H 0.03 0.45 -0.25 -0.55 8.47 8.16 2dagA4 MET 19 HA -0.07 -0.02 0.41 -0.75 4.52 4.08 2dagA4 MET 19 HB2 -0.08 0.20 0.06 -0.04 2.15 2.29 2dagA4 MET 19 HB3 -0.17 -0.07 0.05 -0.04 2.03 1.80 2dagA4 MET 19 HG2 0.03 -0.04 -0.02 -0.04 2.63 2.56 2dagA4 MET 19 HG3 0.13 -0.04 -0.02 -0.04 2.56 2.60 2dagA4 MET 19 HE3 0.28 -0.01 -0.03 -0.04 2.10 2.29 2dagA4 GLY 20 H -0.11 0.35 -0.49 -0.55 8.43 7.64 2dagA4 GLY 20 HA2 -0.09 0.01 0.29 -0.51 4.01 3.72 2dagA4 GLY 20 HA3 -0.21 0.10 0.85 -0.51 4.01 4.24 2dagA4 PHE 21 H 0.07 0.24 0.25 -0.55 8.34 8.34 2dagA4 PHE 21 HA 0.12 0.24 0.86 -0.75 4.62 5.09 2dagA4 PHE 21 HB2 0.10 -0.03 -0.33 -0.04 3.15 2.85 2dagA4 PHE 21 HB3 0.15 0.01 -0.12 -0.04 3.06 3.06 2dagA4 PHE 21 HD2 0.22 0.02 -0.04 -0.04 7.28 7.45 2dagA4 PHE 21 HE2 0.10 -0.03 -0.07 -0.04 7.38 7.33 2dagA4 PHE 21 HZ 0.05 -0.02 -0.09 -0.04 7.32 7.21 2dagA4 PRO 22 HA 0.03 0.09 0.57 -0.51 4.44 4.62 2dagA4 PRO 22 HB2 -0.09 -0.07 0.03 -0.04 2.28 2.10 2dagA4 PRO 22 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 2dagA4 PRO 22 HG2 -0.46 0.07 0.04 -0.04 2.03 1.64 2dagA4 PRO 22 HG3 -0.08 0.08 0.07 -0.04 2.03 2.05 2dagA4 PRO 22 HD2 0.07 0.10 0.12 -0.04 3.68 3.93 2dagA4 PRO 22 HD3 0.31 0.24 0.18 -0.04 3.65 4.34 2dagA4 MET 23 H 0.00 0.20 0.18 -0.55 8.47 8.31 2dagA4 MET 23 HA 0.01 0.08 0.33 -0.75 4.52 4.18 2dagA4 MET 23 HB2 -0.02 -0.06 0.17 -0.04 2.15 2.20 2dagA4 MET 23 HB3 -0.02 0.00 0.03 -0.04 2.03 2.00 2dagA4 MET 23 HG2 0.01 0.07 0.11 -0.04 2.63 2.78 2dagA4 MET 23 HG3 -0.00 0.04 0.12 -0.04 2.56 2.68 2dagA4 MET 23 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 2dagA4 ASP 24 H -0.05 0.14 -0.04 -0.55 8.40 7.90 2dagA4 ASP 24 HA -0.08 -0.01 0.30 -0.75 4.63 4.09 2dagA4 ASP 24 HB2 -0.07 0.21 0.03 -0.04 2.71 2.84 2dagA4 ASP 24 HB3 -0.06 0.01 0.01 -0.04 2.70 2.62 2dagA4 ALA 25 H -0.14 0.08 -0.30 -0.55 8.40 7.50 2dagA4 ALA 25 HA -0.05 0.15 0.35 -0.75 4.34 4.03 2dagA4 ALA 25 HB3 -0.73 0.07 0.03 -0.04 1.41 0.73 2dagA4 CYS 26 H -0.05 0.59 -0.21 -0.55 8.50 8.28 2dagA4 CYS 26 HA 0.03 -0.01 0.39 -0.75 4.58 4.23 2dagA4 CYS 26 HB2 0.01 0.07 0.21 -0.04 2.97 3.21 2dagA4 CYS 26 HB3 0.02 -0.15 0.02 -0.04 2.97 2.82 2dagA4 ARG 27 H -0.07 0.92 0.10 -0.55 8.46 8.85 2dagA4 ARG 27 HA -0.10 -0.12 0.32 -0.75 4.34 3.69 2dagA4 ARG 27 HB2 -0.11 0.10 0.06 -0.04 1.90 1.91 2dagA4 ARG 27 HB3 -0.16 -0.03 -0.05 -0.04 1.80 1.52 2dagA4 ARG 27 HG2 -0.08 -0.06 -0.00 -0.04 1.67 1.49 2dagA4 ARG 27 HG3 -0.06 -0.05 -0.01 -0.04 1.67 1.51 2dagA4 ARG 27 HD2 -0.05 -0.05 -0.09 -0.04 3.22 2.98 2dagA4 ARG 27 HD3 -0.08 0.02 -0.13 -0.04 3.22 2.98 2dagA4 LYS 28 H -0.16 0.82 -0.38 -0.55 8.42 8.14 2dagA4 LYS 28 HA -0.41 -0.07 0.38 -0.75 4.32 3.46 2dagA4 LYS 28 HB2 -0.04 0.24 0.19 -0.04 1.87 2.22 2dagA4 LYS 28 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.69 2dagA4 LYS 28 HG2 -0.16 -0.14 -0.05 -0.04 1.46 1.07 2dagA4 LYS 28 HG3 -0.06 0.05 -0.20 -0.04 1.46 1.21 2dagA4 LYS 28 HD2 0.43 -0.09 -0.09 -0.04 1.69 1.91 2dagA4 LYS 28 HD3 0.13 -0.02 -0.38 -0.04 1.68 1.37 2dagA4 LYS 28 HE2 0.11 0.06 -0.15 -0.04 2.99 2.97 2dagA4 LYS 28 HE3 0.47 -0.06 0.01 -0.04 2.99 3.37 2dagA4 ALA 29 H -0.52 0.60 -0.00 -0.55 8.40 7.93 2dagA4 ALA 29 HA -2.21 0.02 0.33 -0.75 4.34 1.72 2dagA4 ALA 29 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 2dagA4 VAL 30 H -0.20 0.48 -0.06 -0.55 8.24 7.91 2dagA4 VAL 30 HA -0.11 -0.06 0.31 -0.75 4.13 3.51 2dagA4 VAL 30 HB -0.10 0.10 0.12 -0.04 2.12 2.20 2dagA4 VAL 30 HG13 -0.05 -0.04 -0.02 -0.04 0.97 0.82 2dagA4 VAL 30 HG23 -0.05 0.06 -0.02 -0.04 0.95 0.89 2dagA4 TYR 31 H -0.14 0.74 -0.14 -0.55 8.29 8.20 2dagA4 TYR 31 HA -0.20 -0.09 0.35 -0.75 4.56 3.87 2dagA4 TYR 31 HB2 -0.30 -0.03 0.15 -0.04 3.06 2.83 2dagA4 TYR 31 HB3 -0.59 0.21 0.31 -0.04 2.98 2.87 2dagA4 TYR 31 HD2 -0.65 -0.02 0.03 -0.04 7.15 6.47 2dagA4 TYR 31 HE2 -0.18 -0.02 -0.02 -0.04 6.85 6.59 2dagA4 TYR 32 H -0.55 0.85 0.12 -0.55 8.29 8.16 2dagA4 TYR 32 HA -0.48 -0.04 0.41 -0.75 4.56 3.69 2dagA4 TYR 32 HB2 -1.09 0.15 0.18 -0.04 3.06 2.26 2dagA4 TYR 32 HB3 -0.30 -0.07 0.01 -0.04 2.98 2.58 2dagA4 TYR 32 HD2 -0.92 -0.03 -0.18 -0.04 7.15 5.97 2dagA4 TYR 32 HE2 0.20 -0.00 -0.02 -0.04 6.85 6.98 2dagA4 THR 33 H -0.28 0.89 -0.24 -0.55 8.28 8.10 2dagA4 THR 33 HA -0.04 0.09 0.62 -0.75 4.39 4.30 2dagA4 THR 33 HB -0.01 -0.10 0.03 -0.04 4.32 4.20 2dagA4 THR 33 HG23 -0.10 -0.06 -0.09 -0.04 1.22 0.93 2dagA4 GLY 34 H -0.19 0.68 -0.57 -0.55 8.43 7.81 2dagA4 GLY 34 HA2 -0.11 -0.04 0.34 -0.51 4.01 3.69 2dagA4 GLY 34 HA3 -0.08 -0.07 0.30 -0.51 4.01 3.65 2dagA4 ASN 35 H -0.08 0.89 -0.27 -0.55 8.53 8.52 2dagA4 ASN 35 HA -0.04 -0.17 0.32 -0.75 4.76 4.12 2dagA4 ASN 35 HB2 -0.03 -0.22 -0.00 -0.04 2.88 2.59 2dagA4 ASN 35 HB3 -0.03 0.30 -0.09 -0.04 2.79 2.94 2dagA4 ASN 35 HD21 -0.01 0.72 0.12 -0.04 7.03 7.81 2dagA4 ASN 35 HD22 -0.01 -0.13 -0.13 -0.04 7.74 7.42 2dagA4 SER 36 H -0.02 0.06 -0.04 -0.55 8.46 7.92 2dagA4 SER 36 HA -0.01 0.27 0.99 -0.75 4.49 4.99 2dagA4 SER 36 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2dagA4 SER 36 HB3 0.00 -0.13 0.22 -0.04 3.93 3.98 2dagA4 GLY 37 H -0.00 0.14 -0.20 -0.55 8.43 7.82 2dagA4 GLY 37 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 2dagA4 GLY 37 HA3 0.01 0.16 0.68 -0.51 4.01 4.36 2dagA4 ALA 38 H 0.02 0.16 0.14 -0.55 8.40 8.18 2dagA4 ALA 38 HA 0.03 0.14 0.55 -0.75 4.34 4.31 2dagA4 ALA 38 HB3 0.04 0.05 0.09 -0.04 1.41 1.55 2dagA4 GLU 39 H 0.03 0.08 0.06 -0.55 8.60 8.23 2dagA4 GLU 39 HA 0.05 0.09 0.32 -0.75 4.29 4.00 2dagA4 GLU 39 HB2 0.03 -0.05 0.15 -0.04 2.09 2.18 2dagA4 GLU 39 HB3 0.03 0.10 -0.03 -0.04 1.99 2.05 2dagA4 GLU 39 HG2 0.03 -0.02 0.05 -0.04 2.34 2.36 2dagA4 GLU 39 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 2dagA4 ALA 40 H 0.03 0.09 -0.26 -0.55 8.40 7.71 2dagA4 ALA 40 HA 0.05 0.05 0.30 -0.75 4.34 3.99 2dagA4 ALA 40 HB3 0.03 0.07 0.01 -0.04 1.41 1.49 2dagA4 ALA 41 H 0.04 0.29 -0.34 -0.55 8.40 7.84 2dagA4 ALA 41 HA 0.06 0.03 0.22 -0.75 4.34 3.90 2dagA4 ALA 41 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2dagA4 MET 42 H 0.08 0.95 -0.13 -0.55 8.47 8.82 2dagA4 MET 42 HA 0.10 -0.06 0.32 -0.75 4.52 4.13 2dagA4 MET 42 HB2 0.07 0.16 0.14 -0.04 2.15 2.49 2dagA4 MET 42 HB3 0.07 -0.00 0.01 -0.04 2.03 2.06 2dagA4 MET 42 HG2 0.11 -0.03 0.03 -0.04 2.63 2.69 2dagA4 MET 42 HG3 0.10 -0.06 -0.04 -0.04 2.56 2.52 2dagA4 MET 42 HE3 0.07 -0.03 -0.08 -0.04 2.10 2.02 2dagA4 ASN 43 H 0.09 0.63 -0.08 -0.55 8.53 8.62 2dagA4 ASN 43 HA 0.05 -0.05 0.33 -0.75 4.76 4.33 2dagA4 ASN 43 HB2 0.08 0.15 0.21 -0.04 2.88 3.27 2dagA4 ASN 43 HB3 0.10 -0.01 0.03 -0.04 2.79 2.87 2dagA4 ASN 43 HD21 0.04 -0.00 -0.01 -0.04 7.03 7.02 2dagA4 ASN 43 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 2dagA4 TRP 44 H 0.28 0.41 -0.10 -0.55 7.97 8.02 2dagA4 TRP 44 HA 0.06 -0.03 0.36 -0.75 4.62 4.25 2dagA4 TRP 44 HB2 0.03 -0.03 0.10 -0.04 3.23 3.28 2dagA4 TRP 44 HB3 0.02 0.16 0.17 -0.04 3.23 3.55 2dagA4 TRP 44 HD1 -0.00 0.00 -0.02 -0.04 7.22 7.16 2dagA4 TRP 44 HE1 -0.47 -0.00 -0.03 -0.04 10.20 9.67 2dagA4 TRP 44 HE3 0.02 0.08 -0.37 -0.04 7.59 7.28 2dagA4 TRP 44 HZ2 -1.10 0.01 -0.06 -0.04 7.44 6.24 2dagA4 TRP 44 HZ3 0.12 0.07 -0.01 -0.04 7.13 7.26 2dagA4 TRP 44 HH2 -0.13 0.09 -0.02 -0.04 7.19 7.10 2dagA4 VAL 45 H 0.37 0.48 -0.20 -0.55 8.24 8.33 2dagA4 VAL 45 HA 0.29 -0.02 0.49 -0.75 4.13 4.14 2dagA4 VAL 45 HB 0.06 0.11 0.22 -0.04 2.12 2.47 2dagA4 VAL 45 HG13 -0.18 -0.03 -0.12 -0.04 0.97 0.60 2dagA4 VAL 45 HG23 0.38 0.00 -0.04 -0.04 0.95 1.25 2dagA4 MET 46 H 0.00 0.89 0.15 -0.55 8.47 8.96 2dagA4 MET 46 HA -0.11 -0.04 0.27 -0.75 4.52 3.88 2dagA4 MET 46 HB2 -0.02 0.16 0.12 -0.04 2.15 2.36 2dagA4 MET 46 HB3 -0.03 -0.06 0.02 -0.04 2.03 1.92 2dagA4 MET 46 HG2 0.03 0.10 -0.34 -0.04 2.63 2.38 2dagA4 MET 46 HG3 0.02 -0.07 -0.09 -0.04 2.56 2.38 2dagA4 MET 46 HE3 0.10 -0.02 -0.06 -0.04 2.10 2.08 2dagA4 SER 47 H -0.15 0.36 -0.86 -0.55 8.46 7.26 2dagA4 SER 47 HA -0.18 0.09 0.76 -0.75 4.49 4.41 2dagA4 SER 47 HB2 -0.22 0.13 0.13 -0.04 3.95 3.94 2dagA4 SER 47 HB3 -0.29 -0.04 -0.03 -0.04 3.93 3.53 2dagA4 HIS 48 H -0.42 0.75 0.31 -0.55 8.41 8.51 2dagA4 HIS 48 HA -0.45 -0.02 0.33 -0.75 4.63 3.74 2dagA4 HIS 48 HB2 -1.04 0.10 0.23 -0.04 3.26 2.52 2dagA4 HIS 48 HB3 -0.19 -0.03 -0.00 -0.04 3.20 2.93 2dagA4 HIS 48 HD2 -0.06 0.07 -0.02 -0.04 6.97 6.92 2dagA4 HIS 48 HE1 -0.46 -0.04 -0.01 -0.04 7.75 7.20 2dagA4 MET 49 H -0.56 1.11 -0.20 -0.55 8.47 8.28 2dagA4 MET 49 HA -1.95 -0.06 0.34 -0.75 4.52 2.10 2dagA4 MET 49 HB2 -0.66 -0.08 0.02 -0.04 2.15 1.39 2dagA4 MET 49 HB3 -1.05 -0.07 -0.10 -0.04 2.03 0.77 2dagA4 MET 49 HG2 -0.29 -0.13 -0.16 -0.04 2.63 2.01 2dagA4 MET 49 HG3 -0.31 0.12 -0.36 -0.04 2.56 1.97 2dagA4 MET 49 HE3 -0.11 -0.02 -0.21 -0.04 2.10 1.73 2dagA4 ASP 50 H -0.30 0.83 -0.73 -0.55 8.40 7.65 2dagA4 ASP 50 HA -0.14 0.04 0.64 -0.75 4.63 4.42 2dagA4 ASP 50 HB2 -0.16 0.09 0.20 -0.04 2.71 2.79 2dagA4 ASP 50 HB3 -0.16 -0.02 0.23 -0.04 2.70 2.71 2dagA4 ASP 51 H -0.11 0.41 -0.61 -0.55 8.40 7.55 2dagA4 ASP 51 HA -0.05 0.10 0.58 -0.75 4.63 4.51 2dagA4 ASP 51 HB2 -0.15 0.15 -0.28 -0.04 2.71 2.38 2dagA4 ASP 51 HB3 -0.02 -0.19 -0.14 -0.04 2.70 2.31 2dagA4 PRO 52 HA 0.08 0.14 0.60 -0.51 4.44 4.74 2dagA4 PRO 52 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 2dagA4 PRO 52 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2dagA4 PRO 52 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 2dagA4 PRO 52 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2dagA4 PRO 52 HD2 -0.01 0.10 0.22 -0.04 3.68 3.95 2dagA4 PRO 52 HD3 -0.01 0.20 0.20 -0.04 3.65 4.00 2dagA4 ASP 53 H 0.05 0.17 -0.27 -0.55 8.40 7.81 2dagA4 ASP 53 HA 0.08 0.11 0.64 -0.75 4.63 4.71 2dagA4 ASP 53 HB2 0.08 0.03 0.11 -0.04 2.71 2.90 2dagA4 ASP 53 HB3 0.05 -0.04 0.05 -0.04 2.70 2.71 2dagA4 PHE 54 H 0.23 0.15 -0.79 -0.55 8.34 7.38 2dagA4 PHE 54 HA 0.15 0.14 0.53 -0.75 4.62 4.69 2dagA4 PHE 54 HB2 0.02 0.31 0.03 -0.04 3.15 3.47 2dagA4 PHE 54 HB3 0.05 -0.07 0.14 -0.04 3.06 3.14 2dagA4 PHE 54 HD2 0.10 0.02 -0.10 -0.04 7.28 7.26 2dagA4 PHE 54 HE2 0.14 -0.01 -0.05 -0.04 7.38 7.42 2dagA4 PHE 54 HZ -0.45 -0.05 -0.11 -0.04 7.32 6.68 2dagA4 ALA 55 H 0.13 0.11 0.03 -0.55 8.40 8.13 2dagA4 ALA 55 HA -0.25 -0.01 0.48 -0.75 4.34 3.81 2dagA4 ALA 55 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 2dagA4 ASN 56 H 0.05 -0.01 -0.23 -0.55 8.53 7.80 2dagA4 ASN 56 HA 0.02 -0.04 0.25 -0.75 4.76 4.24 2dagA4 ASN 56 HB2 0.08 0.16 -0.16 -0.04 2.88 2.93 2dagA4 ASN 56 HB3 0.05 0.01 0.02 -0.04 2.79 2.84 2dagA4 ASN 56 HD21 0.05 0.03 -0.00 -0.04 7.03 7.07 2dagA4 ASN 56 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.70 2dagA4 PRO 57 HA -0.00 0.07 0.45 -0.51 4.44 4.45 2dagA4 PRO 57 HB2 -0.00 0.06 0.12 -0.04 2.28 2.42 2dagA4 PRO 57 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 2dagA4 PRO 57 HG2 0.01 0.07 -0.00 -0.04 2.03 2.08 2dagA4 PRO 57 HG3 0.00 -0.00 0.06 -0.04 2.03 2.05 2dagA4 PRO 57 HD2 0.03 0.09 0.10 -0.04 3.68 3.86 2dagA4 PRO 57 HD3 0.02 0.07 0.16 -0.04 3.65 3.85 2dagA4 LEU 58 H -0.02 0.02 0.07 -0.55 8.37 7.90 2dagA4 LEU 58 HA 0.10 0.16 0.53 -0.75 4.35 4.40 2dagA4 LEU 58 HB2 -0.08 -0.07 0.06 -0.04 1.64 1.50 2dagA4 LEU 58 HB3 -0.03 0.10 -0.06 -0.04 1.64 1.61 2dagA4 LEU 58 HG -0.01 0.07 -0.05 -0.04 1.64 1.61 2dagA4 LEU 58 HD13 -0.26 -0.01 -0.06 -0.04 0.93 0.55 2dagA4 LEU 58 HD23 -0.20 -0.00 0.01 -0.04 0.89 0.65 2dagA4 ILE 59 H 0.14 0.09 0.09 -0.55 8.25 8.02 2dagA4 ILE 59 HA 0.07 -0.02 0.34 -0.75 4.18 3.81 2dagA4 ILE 59 HB 0.11 -0.04 0.13 -0.04 1.89 2.05 2dagA4 ILE 59 HG12 0.11 0.00 0.04 -0.04 1.49 1.60 2dagA4 ILE 59 HG13 0.14 0.03 0.07 -0.04 1.21 1.41 2dagA4 ILE 59 HG23 0.06 0.03 -0.06 -0.04 0.93 0.92 2dagA4 ILE 59 HD13 0.24 -0.01 0.05 -0.04 0.88 1.13 2dagA4 LEU 60 H 0.04 0.00 0.16 -0.55 8.37 8.03 2dagA4 LEU 60 HA 0.01 0.04 0.33 -0.75 4.35 3.97 2dagA4 LEU 60 HB2 0.02 -0.07 0.07 -0.04 1.64 1.62 2dagA4 LEU 60 HB3 0.01 0.13 0.07 -0.04 1.64 1.81 2dagA4 LEU 60 HG 0.02 -0.04 0.04 -0.04 1.64 1.61 2dagA4 LEU 60 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 2dagA4 LEU 60 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 2dagA4 PRO 61 HA 0.01 0.07 0.51 -0.51 4.44 4.52 2dagA4 PRO 61 HB2 0.00 0.07 -0.17 -0.04 2.28 2.13 2dagA4 PRO 61 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 2dagA4 PRO 61 HG2 -0.00 0.03 -0.02 -0.04 2.03 2.00 2dagA4 PRO 61 HG3 -0.01 -0.00 0.03 -0.04 2.03 2.01 2dagA4 PRO 61 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 2dagA4 PRO 61 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 2dagA4 GLY 62 H 0.01 0.05 0.07 -0.55 8.43 8.02 2dagA4 GLY 62 HA2 0.02 0.10 0.33 -0.51 4.01 3.94 2dagA4 GLY 62 HA3 0.01 -0.07 0.38 -0.51 4.01 3.82 2dagA4 SER 63 H 0.01 0.05 0.09 -0.55 8.46 8.06 2dagA4 SER 63 HA 0.01 0.08 0.45 -0.75 4.49 4.27 2dagA4 SER 63 HB2 0.01 -0.05 0.16 -0.04 3.95 4.03 2dagA4 SER 63 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 2dagA4 SER 64 H 0.00 0.31 0.23 -0.55 8.46 8.45 2dagA4 SER 64 HA 0.00 0.05 0.49 -0.75 4.49 4.28 2dagA4 SER 64 HB2 0.00 0.06 -0.45 -0.04 3.95 3.52 2dagA4 SER 64 HB3 0.00 0.09 -0.18 -0.04 3.93 3.79 2dagA4 GLY 65 H -0.00 0.09 0.08 -0.55 8.43 8.05 2dagA4 GLY 65 HA2 0.00 0.05 0.35 -0.51 4.01 3.90 2dagA4 GLY 65 HA3 -0.00 -0.00 0.33 -0.51 4.01 3.83 2dagA4 PRO 66 HA 0.00 0.04 0.58 -0.51 4.44 4.56 2dagA4 PRO 66 HB2 0.00 -0.03 0.03 -0.04 2.28 2.24 2dagA4 PRO 66 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 2dagA4 PRO 66 HG2 0.00 -0.02 0.11 -0.04 2.03 2.09 2dagA4 PRO 66 HG3 0.00 -0.00 0.10 -0.04 2.03 2.09 2dagA4 PRO 66 HD2 0.00 0.01 0.20 -0.04 3.68 3.85 2dagA4 PRO 66 HD3 0.00 0.12 0.00 -0.04 3.65 3.73 2dagA4 GLY 67 H 0.00 0.07 0.06 -0.55 8.43 8.02 2dagA4 GLY 67 HA2 0.00 -0.04 0.34 -0.51 4.01 3.80 2dagA4 GLY 67 HA3 0.00 0.17 0.67 -0.51 4.01 4.34 2dagA4 SER 68 H 0.00 0.08 0.14 -0.55 8.46 8.14 2dagA4 SER 68 HA 0.00 0.08 0.46 -0.75 4.49 4.28 2dagA4 SER 68 HB2 0.00 -0.03 0.15 -0.04 3.95 4.04 2dagA4 SER 68 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 2dagA4 SER 69 H 0.00 0.20 0.14 -0.55 8.46 8.26 2dagA4 SER 69 HA 0.00 0.14 0.93 -0.75 4.49 4.81 2dagA4 SER 69 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 2dagA4 SER 69 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 2dagA4 GLY 70 H 0.00 0.15 -0.09 -0.55 8.43 7.94 2dagA4 GLY 70 HA2 0.00 0.07 0.30 -0.51 4.01 3.88 2dagA4 GLY 70 HA3 0.00 0.08 0.49 -0.51 4.01 4.08 2dagA4 PRO 71 HA 0.00 0.09 0.54 -0.51 4.44 4.56 2dagA4 PRO 71 HB2 0.00 0.11 0.05 -0.04 2.28 2.40 2dagA4 PRO 71 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2dagA4 PRO 71 HG2 0.00 0.05 0.06 -0.04 2.03 2.10 2dagA4 PRO 71 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2dagA4 PRO 71 HD2 0.00 0.13 0.07 -0.04 3.68 3.84 2dagA4 PRO 71 HD3 0.00 0.03 0.13 -0.04 3.65 3.77 2dagA4 SER 72 H 0.00 0.28 0.25 -0.55 8.46 8.45 2dagA4 SER 72 HA 0.00 -0.06 0.33 -0.75 4.49 4.01 2dagA4 SER 72 HB2 0.00 0.04 0.16 -0.04 3.95 4.12 2dagA4 SER 72 HB3 0.00 -0.01 0.20 -0.04 3.93 4.09 2dagA4 SER 73 H 0.00 0.04 0.23 -0.55 8.46 8.19 2dagA4 SER 73 HA 0.00 -0.03 0.40 -0.75 4.49 4.11 2dagA4 SER 73 HB2 0.00 0.19 0.03 -0.04 3.95 4.14 2dagA4 SER 73 HB3 0.00 -0.08 0.07 -0.04 3.93 3.89 2dagA4 GLY 74 H 0.00 0.05 0.05 -0.55 8.43 7.98 2dagA4 GLY 74 HA2 0.00 0.04 0.15 -0.51 4.01 3.68 2dagA4 GLY 74 HA3 0.00 0.28 0.63 -0.51 4.01 4.41