============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 17 1.000 10.092 4.567 -4.676 -99.200 -91.000 HIS 30 0.900 -8.087 -13.897 -0.897 -99.200 -91.000 PHE 46 1.000 8.662 5.251 0.636 -99.200 -91.000 HIS 50 0.900 6.604 9.654 7.177 -99.200 -91.000 TYR 57 0.840 2.647 10.493 -10.368 -99.200 -91.000 TYR 78 0.840 2.307 8.786 -4.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dajA9 GLY 1 HA2 -0.00 -0.08 0.21 -0.51 4.01 3.63 2dajA9 GLY 1 HA3 -0.00 -0.05 0.12 -0.51 4.01 3.57 2dajA9 SER 2 H -0.00 0.19 0.09 -0.55 8.46 8.19 2dajA9 SER 2 HA -0.00 0.11 0.61 -0.75 4.49 4.45 2dajA9 SER 2 HB2 -0.00 0.12 -0.23 -0.04 3.95 3.80 2dajA9 SER 2 HB3 -0.00 -0.06 -0.00 -0.04 3.93 3.83 2dajA9 SER 3 H -0.01 0.37 0.20 -0.55 8.46 8.48 2dajA9 SER 3 HA -0.00 0.07 0.51 -0.75 4.49 4.31 2dajA9 SER 3 HB2 -0.00 -0.05 -0.30 -0.04 3.95 3.55 2dajA9 SER 3 HB3 -0.00 -0.01 -0.06 -0.04 3.93 3.82 2dajA9 GLY 4 H -0.00 0.06 0.12 -0.55 8.43 8.05 2dajA9 GLY 4 HA2 -0.01 -0.03 0.40 -0.51 4.01 3.86 2dajA9 GLY 4 HA3 -0.01 0.11 0.40 -0.51 4.01 4.00 2dajA9 SER 5 H -0.01 0.11 0.18 -0.55 8.46 8.20 2dajA9 SER 5 HA -0.01 0.28 0.95 -0.75 4.49 4.96 2dajA9 SER 5 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.88 2dajA9 SER 5 HB3 -0.00 -0.01 -0.07 -0.04 3.93 3.80 2dajA9 SER 6 H -0.01 0.26 0.09 -0.55 8.46 8.26 2dajA9 SER 6 HA -0.01 0.03 0.54 -0.75 4.49 4.30 2dajA9 SER 6 HB2 -0.02 0.04 -0.00 -0.04 3.95 3.92 2dajA9 SER 6 HB3 -0.02 0.12 -0.09 -0.04 3.93 3.90 2dajA9 GLY 7 H -0.01 0.11 0.09 -0.55 8.43 8.08 2dajA9 GLY 7 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.85 2dajA9 GLY 7 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 2dajA9 GLU 8 H 0.00 0.06 0.20 -0.55 8.60 8.31 2dajA9 GLU 8 HA 0.01 0.16 0.42 -0.75 4.29 4.13 2dajA9 GLU 8 HB2 0.01 0.04 -0.01 -0.04 2.09 2.08 2dajA9 GLU 8 HB3 0.00 0.05 0.13 -0.04 1.99 2.13 2dajA9 GLU 8 HG2 0.01 -0.09 0.18 -0.04 2.34 2.39 2dajA9 GLU 8 HG3 0.01 -0.14 0.01 -0.04 2.34 2.18 2dajA9 LYS 9 H 0.01 -0.01 -0.06 -0.55 8.42 7.81 2dajA9 LYS 9 HA 0.02 0.01 0.29 -0.75 4.32 3.89 2dajA9 LYS 9 HB2 0.05 0.17 -0.12 -0.04 1.87 1.93 2dajA9 LYS 9 HB3 0.05 -0.01 0.09 -0.04 1.79 1.89 2dajA9 LYS 9 HG2 0.02 0.01 -0.03 -0.04 1.46 1.41 2dajA9 LYS 9 HG3 0.01 -0.19 -0.27 -0.04 1.46 0.98 2dajA9 LYS 9 HD2 0.00 -0.07 -0.09 -0.04 1.69 1.49 2dajA9 LYS 9 HD3 0.01 0.09 -0.13 -0.04 1.68 1.61 2dajA9 LYS 9 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 2dajA9 LYS 9 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.92 2dajA9 THR 10 H 0.02 -0.02 -0.12 -0.55 8.28 7.60 2dajA9 THR 10 HA 0.02 0.21 0.59 -0.75 4.39 4.45 2dajA9 THR 10 HB 0.01 -0.00 -0.38 -0.04 4.32 3.91 2dajA9 THR 10 HG23 0.01 -0.03 -0.41 -0.04 1.22 0.75 2dajA9 VAL 11 H 0.01 0.88 0.40 -0.55 8.24 8.98 2dajA9 VAL 11 HA 0.00 0.16 0.92 -0.75 4.13 4.46 2dajA9 VAL 11 HB -0.00 -0.00 0.07 -0.04 2.12 2.15 2dajA9 VAL 11 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.84 2dajA9 VAL 11 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.86 2dajA9 ARG 12 H 0.00 0.13 0.15 -0.55 8.46 8.18 2dajA9 ARG 12 HA 0.00 0.21 0.78 -0.75 4.34 4.58 2dajA9 ARG 12 HB2 0.00 -0.03 0.19 -0.04 1.90 2.01 2dajA9 ARG 12 HB3 0.00 0.02 -0.02 -0.04 1.80 1.76 2dajA9 ARG 12 HG2 0.00 0.04 -0.07 -0.04 1.67 1.60 2dajA9 ARG 12 HG3 0.00 -0.03 -0.06 -0.04 1.67 1.55 2dajA9 ARG 12 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2dajA9 ARG 12 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 2dajA9 VAL 13 H 0.00 0.60 0.42 -0.55 8.24 8.71 2dajA9 VAL 13 HA 0.01 0.39 1.09 -0.75 4.13 4.86 2dajA9 VAL 13 HB 0.00 -0.02 0.06 -0.04 2.12 2.12 2dajA9 VAL 13 HG13 0.01 0.02 -0.23 -0.04 0.97 0.72 2dajA9 VAL 13 HG23 0.00 -0.03 -0.27 -0.04 0.95 0.61 2dajA9 VAL 14 H 0.01 0.43 0.35 -0.55 8.24 8.48 2dajA9 VAL 14 HA 0.01 0.14 0.85 -0.75 4.13 4.38 2dajA9 VAL 14 HB 0.02 -0.06 0.22 -0.04 2.12 2.26 2dajA9 VAL 14 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 2dajA9 VAL 14 HG23 0.01 -0.00 -0.12 -0.04 0.95 0.79 2dajA9 ILE 15 H 0.03 0.79 0.31 -0.55 8.25 8.82 2dajA9 ILE 15 HA 0.04 0.19 0.91 -0.75 4.18 4.57 2dajA9 ILE 15 HB 0.01 0.06 0.19 -0.04 1.89 2.10 2dajA9 ILE 15 HG12 -0.00 0.05 -0.23 -0.04 1.49 1.27 2dajA9 ILE 15 HG13 -0.04 -0.01 -0.16 -0.04 1.21 0.97 2dajA9 ILE 15 HG23 -0.09 -0.01 -0.18 -0.04 0.93 0.60 2dajA9 ILE 15 HD13 -0.01 0.00 -0.27 -0.04 0.88 0.56 2dajA9 ASN 16 H 0.11 0.53 0.22 -0.55 8.53 8.86 2dajA9 ASN 16 HA 0.04 0.12 0.80 -0.75 4.76 4.96 2dajA9 ASN 16 HB2 0.28 0.06 0.19 -0.04 2.88 3.37 2dajA9 ASN 16 HB3 0.28 -0.03 -0.02 -0.04 2.79 2.98 2dajA9 ASN 16 HD21 0.10 0.13 0.01 -0.04 7.03 7.24 2dajA9 ASN 16 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 2dajA9 PHE 17 H -0.22 0.80 0.45 -0.55 8.34 8.82 2dajA9 PHE 17 HA 0.05 0.13 0.88 -0.75 4.62 4.93 2dajA9 PHE 17 HB2 0.09 0.01 0.09 -0.04 3.15 3.30 2dajA9 PHE 17 HB3 -0.27 0.03 -0.26 -0.04 3.06 2.52 2dajA9 PHE 17 HD2 0.03 0.06 -0.19 -0.04 7.28 7.14 2dajA9 PHE 17 HE2 -0.01 0.01 -0.20 -0.04 7.38 7.15 2dajA9 PHE 17 HZ -0.02 0.02 -0.08 -0.04 7.32 7.20 2dajA9 LYS 18 H 0.41 0.26 0.21 -0.55 8.42 8.75 2dajA9 LYS 18 HA 0.25 0.08 0.38 -0.75 4.32 4.27 2dajA9 LYS 18 HB2 -0.02 0.12 -0.30 -0.04 1.87 1.63 2dajA9 LYS 18 HB3 0.06 -0.01 0.25 -0.04 1.79 2.04 2dajA9 LYS 18 HG2 0.23 0.02 0.10 -0.04 1.46 1.76 2dajA9 LYS 18 HG3 0.55 0.02 -0.01 -0.04 1.46 1.99 2dajA9 LYS 18 HD2 0.22 -0.02 0.02 -0.04 1.69 1.87 2dajA9 LYS 18 HD3 0.16 0.00 0.04 -0.04 1.68 1.84 2dajA9 LYS 18 HE2 0.39 0.02 -0.01 -0.04 2.99 3.34 2dajA9 LYS 18 HE3 0.32 0.02 -0.01 -0.04 2.99 3.27 2dajA9 LYS 19 H 0.43 0.01 -0.54 -0.55 8.42 7.77 2dajA9 LYS 19 HA 0.39 -0.00 0.17 -0.75 4.32 4.12 2dajA9 LYS 19 HB2 0.20 -0.00 -0.31 -0.04 1.87 1.72 2dajA9 LYS 19 HB3 0.29 0.04 0.19 -0.04 1.79 2.27 2dajA9 LYS 19 HG2 -0.07 0.06 0.06 -0.04 1.46 1.47 2dajA9 LYS 19 HG3 0.17 -0.07 -0.00 -0.04 1.46 1.51 2dajA9 LYS 19 HD2 -0.05 -0.02 -0.00 -0.04 1.69 1.58 2dajA9 LYS 19 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.66 2dajA9 LYS 19 HE2 -0.14 -0.02 0.03 -0.04 2.99 2.82 2dajA9 LYS 19 HE3 -0.57 0.13 0.06 -0.04 2.99 2.57 2dajA9 THR 20 H -0.10 0.17 -0.55 -0.55 8.28 7.25 2dajA9 THR 20 HA -0.14 0.07 0.59 -0.75 4.39 4.16 2dajA9 THR 20 HB -0.06 -0.07 0.02 -0.04 4.32 4.16 2dajA9 THR 20 HG23 0.02 0.04 -0.09 -0.04 1.22 1.14 2dajA9 GLN 21 H -0.37 0.19 0.23 -0.55 8.47 7.98 2dajA9 GLN 21 HA -0.28 0.19 0.92 -0.75 4.36 4.43 2dajA9 GLN 21 HB2 -0.92 0.00 0.10 -0.04 2.15 1.28 2dajA9 GLN 21 HB3 -0.54 0.04 0.08 -0.04 2.02 1.57 2dajA9 GLN 21 HG2 -0.11 0.03 0.03 -0.04 2.40 2.31 2dajA9 GLN 21 HG3 -0.12 -0.05 -0.07 -0.04 2.39 2.11 2dajA9 GLN 21 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 2dajA9 GLN 21 HE22 0.07 -0.00 0.01 -0.04 7.69 7.72 2dajA9 LYS 22 H -0.22 0.29 0.27 -0.55 8.42 8.21 2dajA9 LYS 22 HA -0.11 0.22 0.88 -0.75 4.32 4.56 2dajA9 LYS 22 HB2 -0.03 -0.03 -0.11 -0.04 1.87 1.66 2dajA9 LYS 22 HB3 -0.10 -0.02 -0.07 -0.04 1.79 1.56 2dajA9 LYS 22 HG2 -0.15 0.07 -0.23 -0.04 1.46 1.11 2dajA9 LYS 22 HG3 -0.11 -0.03 0.05 -0.04 1.46 1.33 2dajA9 LYS 22 HD2 -0.05 -0.03 -0.13 -0.04 1.69 1.44 2dajA9 LYS 22 HD3 -0.07 0.01 -0.08 -0.04 1.68 1.49 2dajA9 LYS 22 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 2dajA9 LYS 22 HE3 -0.03 0.01 -0.19 -0.04 2.99 2.75 2dajA9 THR 23 H 0.10 0.56 0.28 -0.55 8.28 8.68 2dajA9 THR 23 HA 0.05 0.09 0.81 -0.75 4.39 4.59 2dajA9 THR 23 HB 0.22 0.01 -0.20 -0.04 4.32 4.31 2dajA9 THR 23 HG23 -0.02 0.02 -0.13 -0.04 1.22 1.06 2dajA9 ILE 24 H 0.01 0.16 0.20 -0.55 8.25 8.07 2dajA9 ILE 24 HA 0.01 0.30 1.03 -0.75 4.18 4.77 2dajA9 ILE 24 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 2dajA9 ILE 24 HG12 0.00 -0.10 -0.21 -0.04 1.49 1.14 2dajA9 ILE 24 HG13 -0.00 0.00 -0.05 -0.04 1.21 1.11 2dajA9 ILE 24 HG23 0.00 0.00 -0.11 -0.04 0.93 0.78 2dajA9 ILE 24 HD13 0.00 0.06 -0.20 -0.04 0.88 0.70 2dajA9 VAL 25 H -0.00 0.55 0.38 -0.55 8.24 8.62 2dajA9 VAL 25 HA -0.01 0.13 0.75 -0.75 4.13 4.25 2dajA9 VAL 25 HB -0.02 0.01 0.01 -0.04 2.12 2.08 2dajA9 VAL 25 HG13 -0.03 0.02 -0.34 -0.04 0.97 0.58 2dajA9 VAL 25 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74 2dajA9 ARG 26 H -0.00 0.19 0.11 -0.55 8.46 8.21 2dajA9 ARG 26 HA 0.00 0.42 1.03 -0.75 4.34 5.04 2dajA9 ARG 26 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.93 2dajA9 ARG 26 HB3 0.00 -0.04 0.03 -0.04 1.80 1.75 2dajA9 ARG 26 HG2 0.00 0.00 -0.26 -0.04 1.67 1.37 2dajA9 ARG 26 HG3 0.00 0.05 -0.25 -0.04 1.67 1.43 2dajA9 ARG 26 HD2 0.00 -0.01 -0.10 -0.04 3.22 3.07 2dajA9 ARG 26 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 2dajA9 VAL 27 H 0.00 0.49 0.25 -0.55 8.24 8.43 2dajA9 VAL 27 HA 0.01 0.19 0.88 -0.75 4.13 4.45 2dajA9 VAL 27 HB 0.01 0.03 0.01 -0.04 2.12 2.12 2dajA9 VAL 27 HG13 -0.00 0.02 -0.21 -0.04 0.97 0.74 2dajA9 VAL 27 HG23 0.00 0.01 -0.16 -0.04 0.95 0.76 2dajA9 SER 28 H 0.02 0.14 0.14 -0.55 8.46 8.20 2dajA9 SER 28 HA 0.04 0.31 0.84 -0.75 4.49 4.93 2dajA9 SER 28 HB2 0.04 0.00 0.16 -0.04 3.95 4.11 2dajA9 SER 28 HB3 0.08 -0.30 0.09 -0.04 3.93 3.76 2dajA9 PRO 29 HA -0.02 0.11 0.47 -0.51 4.44 4.48 2dajA9 PRO 29 HB2 -0.13 -0.01 -0.01 -0.04 2.28 2.09 2dajA9 PRO 29 HB3 -0.05 0.04 0.04 -0.04 2.02 2.01 2dajA9 PRO 29 HG2 -0.09 0.03 0.04 -0.04 2.03 1.98 2dajA9 PRO 29 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 2dajA9 PRO 29 HD2 0.09 0.16 0.32 -0.04 3.68 4.21 2dajA9 PRO 29 HD3 0.03 0.21 0.42 -0.04 3.65 4.27 2dajA9 HIS 30 H 0.11 0.05 -0.32 -0.55 8.41 7.71 2dajA9 HIS 30 HA 0.00 0.06 0.59 -0.75 4.63 4.53 2dajA9 HIS 30 HB2 0.00 -0.02 0.12 -0.04 3.26 3.32 2dajA9 HIS 30 HB3 0.00 0.02 -0.02 -0.04 3.20 3.16 2dajA9 HIS 30 HD2 0.00 0.09 0.04 -0.04 6.97 7.06 2dajA9 HIS 30 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 2dajA9 ALA 31 H 0.11 0.01 -0.04 -0.55 8.40 7.93 2dajA9 ALA 31 HA 0.05 0.02 0.33 -0.75 4.34 3.98 2dajA9 ALA 31 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 2dajA9 SER 32 H 0.02 0.06 0.17 -0.55 8.46 8.17 2dajA9 SER 32 HA 0.01 0.17 0.70 -0.75 4.49 4.62 2dajA9 SER 32 HB2 0.01 -0.26 -0.03 -0.04 3.95 3.63 2dajA9 SER 32 HB3 0.01 0.44 -0.15 -0.04 3.93 4.19 2dajA9 LEU 33 H 0.01 0.54 0.27 -0.55 8.37 8.64 2dajA9 LEU 33 HA 0.01 0.04 0.26 -0.75 4.35 3.90 2dajA9 LEU 33 HB2 0.01 0.03 0.07 -0.04 1.64 1.71 2dajA9 LEU 33 HB3 0.01 -0.00 -0.08 -0.04 1.64 1.53 2dajA9 LEU 33 HG 0.01 0.01 0.05 -0.04 1.64 1.67 2dajA9 LEU 33 HD13 0.01 0.02 -0.18 -0.04 0.93 0.74 2dajA9 LEU 33 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 2dajA9 GLN 34 H 0.01 0.27 -0.46 -0.55 8.47 7.74 2dajA9 GLN 34 HA 0.01 0.07 0.31 -0.75 4.36 4.00 2dajA9 GLN 34 HB2 0.01 -0.07 -0.04 -0.04 2.15 2.01 2dajA9 GLN 34 HB3 0.01 0.03 -0.10 -0.04 2.02 1.92 2dajA9 GLN 34 HG2 0.01 0.02 -0.30 -0.04 2.40 2.09 2dajA9 GLN 34 HG3 0.01 0.02 -0.02 -0.04 2.39 2.36 2dajA9 GLN 34 HE21 0.01 0.01 -0.06 -0.04 6.97 6.88 2dajA9 GLN 34 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2dajA9 GLU 35 H 0.01 0.62 -0.24 -0.55 8.60 8.44 2dajA9 GLU 35 HA 0.01 0.16 0.73 -0.75 4.29 4.43 2dajA9 GLU 35 HB2 0.01 0.01 0.12 -0.04 2.09 2.20 2dajA9 GLU 35 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 2dajA9 GLU 35 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 2dajA9 GLU 35 HG3 0.01 0.05 -0.01 -0.04 2.34 2.34 2dajA9 LEU 36 H 0.01 0.31 -0.23 -0.55 8.37 7.91 2dajA9 LEU 36 HA 0.00 0.07 0.67 -0.75 4.35 4.34 2dajA9 LEU 36 HB2 0.01 0.01 -0.07 -0.04 1.64 1.55 2dajA9 LEU 36 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 2dajA9 LEU 36 HG 0.01 -0.01 -0.33 -0.04 1.64 1.27 2dajA9 LEU 36 HD13 0.01 0.04 -0.21 -0.04 0.93 0.73 2dajA9 LEU 36 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 2dajA9 ALA 37 H 0.01 0.18 -0.63 -0.55 8.40 7.40 2dajA9 ALA 37 HA 0.00 0.05 0.43 -0.75 4.34 4.07 2dajA9 ALA 37 HB3 0.01 0.06 0.02 -0.04 1.41 1.46 2dajA9 PRO 38 HA 0.01 0.10 0.49 -0.51 4.44 4.52 2dajA9 PRO 38 HB2 0.00 0.06 -0.05 -0.04 2.28 2.24 2dajA9 PRO 38 HB3 0.01 0.05 0.05 -0.04 2.02 2.08 2dajA9 PRO 38 HG2 0.00 0.11 0.09 -0.04 2.03 2.19 2dajA9 PRO 38 HG3 0.01 0.08 0.07 -0.04 2.03 2.14 2dajA9 PRO 38 HD2 0.00 0.18 -0.39 -0.04 3.68 3.44 2dajA9 PRO 38 HD3 0.01 0.26 0.08 -0.04 3.65 3.95 2dajA9 ILE 39 H -0.00 0.29 -0.18 -0.55 8.25 7.81 2dajA9 ILE 39 HA -0.01 0.07 0.30 -0.75 4.18 3.78 2dajA9 ILE 39 HB -0.00 -0.01 0.07 -0.04 1.89 1.90 2dajA9 ILE 39 HG12 -0.00 -0.01 0.04 -0.04 1.49 1.48 2dajA9 ILE 39 HG13 -0.00 -0.05 0.03 -0.04 1.21 1.15 2dajA9 ILE 39 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 2dajA9 ILE 39 HD13 0.00 -0.00 0.08 -0.04 0.88 0.92 2dajA9 ILE 40 H -0.02 0.20 -0.86 -0.55 8.25 7.02 2dajA9 ILE 40 HA -0.05 0.10 0.52 -0.75 4.18 4.01 2dajA9 ILE 40 HB -0.02 0.22 0.14 -0.04 1.89 2.18 2dajA9 ILE 40 HG12 -0.02 -0.06 -0.14 -0.04 1.49 1.23 2dajA9 ILE 40 HG13 -0.02 -0.10 -0.13 -0.04 1.21 0.93 2dajA9 ILE 40 HG23 -0.07 -0.03 -0.23 -0.04 0.93 0.56 2dajA9 ILE 40 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.68 2dajA9 CYS 41 H -0.02 0.71 0.04 -0.55 8.50 8.68 2dajA9 CYS 41 HA -0.05 -0.01 0.21 -0.75 4.58 3.98 2dajA9 CYS 41 HB2 0.03 0.19 0.13 -0.04 2.97 3.28 2dajA9 CYS 41 HB3 0.07 0.16 -0.21 -0.04 2.97 2.95 2dajA9 SER 42 H -0.01 0.83 -0.29 -0.55 8.46 8.44 2dajA9 SER 42 HA -0.01 0.00 0.36 -0.75 4.49 4.10 2dajA9 SER 42 HB2 -0.02 0.06 -0.01 -0.04 3.95 3.95 2dajA9 SER 42 HB3 -0.01 -0.08 -0.03 -0.04 3.93 3.77 2dajA9 LYS 43 H -0.06 0.31 -0.49 -0.55 8.42 7.63 2dajA9 LYS 43 HA -0.06 -0.01 0.43 -0.75 4.32 3.92 2dajA9 LYS 43 HB2 -0.08 0.12 0.20 -0.04 1.87 2.07 2dajA9 LYS 43 HB3 -0.07 -0.09 0.04 -0.04 1.79 1.62 2dajA9 LYS 43 HG2 -0.03 -0.04 0.10 -0.04 1.46 1.44 2dajA9 LYS 43 HG3 -0.03 0.00 0.11 -0.04 1.46 1.50 2dajA9 LYS 43 HD2 -0.03 0.00 0.07 -0.04 1.69 1.69 2dajA9 LYS 43 HD3 -0.03 -0.03 0.06 -0.04 1.68 1.64 2dajA9 LYS 43 HE2 -0.02 0.00 0.04 -0.04 2.99 2.98 2dajA9 LYS 43 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.90 2dajA9 CYS 44 H -0.17 0.38 -0.56 -0.55 8.50 7.60 2dajA9 CYS 44 HA -0.34 0.16 0.83 -0.75 4.58 4.48 2dajA9 CYS 44 HB2 -0.61 0.01 -0.09 -0.04 2.97 2.23 2dajA9 CYS 44 HB3 -1.38 -0.08 0.05 -0.04 2.97 1.52 2dajA9 GLU 45 H -0.08 0.41 -0.40 -0.55 8.60 7.98 2dajA9 GLU 45 HA 0.01 -0.01 0.34 -0.75 4.29 3.88 2dajA9 GLU 45 HB2 -0.01 0.01 -0.23 -0.04 2.09 1.83 2dajA9 GLU 45 HB3 0.02 -0.08 0.18 -0.04 1.99 2.07 2dajA9 GLU 45 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.32 2dajA9 GLU 45 HG3 -0.03 0.16 -0.01 -0.04 2.34 2.42 2dajA9 PHE 46 H 0.11 0.77 -0.34 -0.55 8.34 8.33 2dajA9 PHE 46 HA -0.06 0.14 0.66 -0.75 4.62 4.61 2dajA9 PHE 46 HB2 -0.11 -0.02 -0.00 -0.04 3.15 2.98 2dajA9 PHE 46 HB3 -0.08 -0.06 -0.19 -0.04 3.06 2.69 2dajA9 PHE 46 HD2 -0.15 0.13 -0.17 -0.04 7.28 7.06 2dajA9 PHE 46 HE2 -0.15 0.03 -0.01 -0.04 7.38 7.21 2dajA9 PHE 46 HZ 0.12 -0.15 0.01 -0.04 7.32 7.27 2dajA9 ASP 47 H -0.07 0.16 0.05 -0.55 8.40 7.99 2dajA9 ASP 47 HA 0.05 0.27 0.76 -0.75 4.63 4.96 2dajA9 ASP 47 HB2 0.15 0.03 0.13 -0.04 2.71 2.98 2dajA9 ASP 47 HB3 0.16 -0.13 -0.01 -0.04 2.70 2.67 2dajA9 PRO 48 HA 0.03 0.11 0.41 -0.51 4.44 4.48 2dajA9 PRO 48 HB2 0.02 0.04 -0.01 -0.04 2.28 2.30 2dajA9 PRO 48 HB3 0.03 0.04 -0.07 -0.04 2.02 1.97 2dajA9 PRO 48 HG2 0.02 0.04 -0.02 -0.04 2.03 2.03 2dajA9 PRO 48 HG3 0.03 0.04 -0.02 -0.04 2.03 2.03 2dajA9 PRO 48 HD2 0.04 0.06 0.17 -0.04 3.68 3.91 2dajA9 PRO 48 HD3 0.05 0.53 0.22 -0.04 3.65 4.42 2dajA9 LEU 49 H 0.08 0.04 -0.59 -0.55 8.37 7.36 2dajA9 LEU 49 HA 0.04 0.12 0.46 -0.75 4.35 4.21 2dajA9 LEU 49 HB2 0.03 -0.04 -0.00 -0.04 1.64 1.58 2dajA9 LEU 49 HB3 0.01 0.06 -0.00 -0.04 1.64 1.66 2dajA9 LEU 49 HG 0.02 -0.03 -0.04 -0.04 1.64 1.54 2dajA9 LEU 49 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 2dajA9 LEU 49 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 2dajA9 HIS 50 H 0.17 0.24 -0.53 -0.55 8.41 7.75 2dajA9 HIS 50 HA -0.01 0.17 0.48 -0.75 4.63 4.52 2dajA9 HIS 50 HB2 -0.02 0.15 0.07 -0.04 3.26 3.41 2dajA9 HIS 50 HB3 -0.03 0.07 -0.30 -0.04 3.20 2.90 2dajA9 HIS 50 HD2 -0.04 -0.01 -0.68 -0.04 6.97 6.19 2dajA9 HIS 50 HE1 -0.16 -0.03 -0.00 -0.04 7.75 7.51 2dajA9 THR 51 H -0.01 0.30 -0.06 -0.55 8.28 7.96 2dajA9 THR 51 HA -0.18 0.34 1.04 -0.75 4.39 4.83 2dajA9 THR 51 HB -0.00 -0.07 0.06 -0.04 4.32 4.27 2dajA9 THR 51 HG23 0.03 0.02 -0.14 -0.04 1.22 1.10 2dajA9 LEU 52 H -0.07 0.43 0.32 -0.55 8.37 8.51 2dajA9 LEU 52 HA -0.00 0.23 0.93 -0.75 4.35 4.75 2dajA9 LEU 52 HB2 -0.00 0.03 0.00 -0.04 1.64 1.63 2dajA9 LEU 52 HB3 0.03 -0.03 -0.05 -0.04 1.64 1.55 2dajA9 LEU 52 HG 0.00 0.03 -0.23 -0.04 1.64 1.39 2dajA9 LEU 52 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.81 2dajA9 LEU 52 HD23 0.01 0.00 0.05 -0.04 0.89 0.91 2dajA9 LEU 53 H 0.02 0.21 0.11 -0.55 8.37 8.16 2dajA9 LEU 53 HA 0.03 0.42 1.05 -0.75 4.35 5.10 2dajA9 LEU 53 HB2 0.02 -0.03 0.07 -0.04 1.64 1.66 2dajA9 LEU 53 HB3 0.03 0.06 -0.02 -0.04 1.64 1.66 2dajA9 LEU 53 HG 0.01 -0.06 -0.47 -0.04 1.64 1.08 2dajA9 LEU 53 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.71 2dajA9 LEU 53 HD23 0.00 0.08 -0.13 -0.04 0.89 0.81 2dajA9 LEU 54 H 0.13 0.46 0.17 -0.55 8.37 8.58 2dajA9 LEU 54 HA 0.06 0.26 0.84 -0.75 4.35 4.76 2dajA9 LEU 54 HB2 0.21 0.04 -0.12 -0.04 1.64 1.72 2dajA9 LEU 54 HB3 0.07 -0.12 -0.17 -0.04 1.64 1.38 2dajA9 LEU 54 HG 0.16 0.10 -0.20 -0.04 1.64 1.66 2dajA9 LEU 54 HD13 0.06 -0.01 -0.48 -0.04 0.93 0.46 2dajA9 LEU 54 HD23 0.19 -0.02 -0.32 -0.04 0.89 0.70 2dajA9 LYS 55 H 0.04 0.22 0.16 -0.55 8.42 8.28 2dajA9 LYS 55 HA 0.04 0.11 0.41 -0.75 4.32 4.12 2dajA9 LYS 55 HB2 0.01 -0.14 0.11 -0.04 1.87 1.82 2dajA9 LYS 55 HB3 0.02 0.05 0.03 -0.04 1.79 1.84 2dajA9 LYS 55 HG2 0.02 0.28 0.15 -0.04 1.46 1.86 2dajA9 LYS 55 HG3 0.01 -0.13 0.12 -0.04 1.46 1.41 2dajA9 LYS 55 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 2dajA9 LYS 55 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2dajA9 LYS 55 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 2dajA9 LYS 55 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 2dajA9 ASP 56 H 0.03 0.15 -0.10 -0.55 8.40 7.93 2dajA9 ASP 56 HA 0.11 0.19 0.28 -0.75 4.63 4.45 2dajA9 ASP 56 HB2 0.03 0.04 -0.39 -0.04 2.71 2.35 2dajA9 ASP 56 HB3 0.05 -0.21 -0.15 -0.04 2.70 2.34 2dajA9 TYR 57 H 0.17 0.20 -0.01 -0.55 8.29 8.10 2dajA9 TYR 57 HA -0.51 0.09 0.32 -0.75 4.56 3.71 2dajA9 TYR 57 HB2 -0.03 0.01 0.02 -0.04 3.06 3.02 2dajA9 TYR 57 HB3 -0.05 -0.02 0.05 -0.04 2.98 2.91 2dajA9 TYR 57 HD2 -0.13 -0.07 -0.12 -0.04 7.15 6.79 2dajA9 TYR 57 HE2 -0.06 0.05 -0.01 -0.04 6.85 6.79 2dajA9 GLN 58 H -0.02 -0.01 -0.52 -0.55 8.47 7.38 2dajA9 GLN 58 HA -0.39 0.29 0.89 -0.75 4.36 4.39 2dajA9 GLN 58 HB2 0.02 -0.06 0.02 -0.04 2.15 2.09 2dajA9 GLN 58 HB3 -0.06 0.02 0.17 -0.04 2.02 2.10 2dajA9 GLN 58 HG2 -0.39 0.09 -0.16 -0.04 2.40 1.90 2dajA9 GLN 58 HG3 0.10 -0.01 -0.07 -0.04 2.39 2.37 2dajA9 GLN 58 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.92 2dajA9 GLN 58 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.62 2dajA9 SER 59 H -0.20 0.48 -0.29 -0.55 8.46 7.91 2dajA9 SER 59 HA -0.06 0.19 0.64 -0.75 4.49 4.50 2dajA9 SER 59 HB2 -0.02 -0.12 -0.22 -0.04 3.95 3.54 2dajA9 SER 59 HB3 -0.01 -0.13 0.04 -0.04 3.93 3.79 2dajA9 GLN 60 H -0.03 0.12 0.16 -0.55 8.47 8.17 2dajA9 GLN 60 HA -0.02 0.24 0.81 -0.75 4.36 4.64 2dajA9 GLN 60 HB2 -0.03 -0.00 0.01 -0.04 2.15 2.09 2dajA9 GLN 60 HB3 -0.01 0.03 0.15 -0.04 2.02 2.14 2dajA9 GLN 60 HG2 -0.07 0.07 -0.63 -0.04 2.40 1.72 2dajA9 GLN 60 HG3 -0.05 0.00 -0.13 -0.04 2.39 2.17 2dajA9 GLN 60 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.84 2dajA9 GLN 60 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.61 2dajA9 GLU 61 H -0.00 -0.05 0.10 -0.55 8.60 8.10 2dajA9 GLU 61 HA 0.01 0.30 0.90 -0.75 4.29 4.75 2dajA9 GLU 61 HB2 0.00 -0.12 0.17 -0.04 2.09 2.10 2dajA9 GLU 61 HB3 0.01 0.08 -0.03 -0.04 1.99 2.02 2dajA9 GLU 61 HG2 0.00 0.08 0.02 -0.04 2.34 2.40 2dajA9 GLU 61 HG3 0.00 0.04 -0.04 -0.04 2.34 2.30 2dajA9 PRO 62 HA 0.03 0.15 0.61 -0.51 4.44 4.72 2dajA9 PRO 62 HB2 0.02 0.08 0.01 -0.04 2.28 2.35 2dajA9 PRO 62 HB3 0.03 -0.04 0.03 -0.04 2.02 2.00 2dajA9 PRO 62 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 2dajA9 PRO 62 HG3 0.02 0.05 0.08 -0.04 2.03 2.13 2dajA9 PRO 62 HD2 0.01 0.05 0.25 -0.04 3.68 3.95 2dajA9 PRO 62 HD3 0.01 0.39 0.34 -0.04 3.65 4.35 2dajA9 LEU 63 H 0.03 0.91 0.42 -0.55 8.37 9.18 2dajA9 LEU 63 HA 0.02 0.07 0.51 -0.75 4.35 4.19 2dajA9 LEU 63 HB2 0.02 -0.02 -0.10 -0.04 1.64 1.50 2dajA9 LEU 63 HB3 0.02 -0.03 -0.00 -0.04 1.64 1.58 2dajA9 LEU 63 HG 0.03 -0.02 -0.28 -0.04 1.64 1.33 2dajA9 LEU 63 HD13 0.03 0.02 -0.18 -0.04 0.93 0.76 2dajA9 LEU 63 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 2dajA9 ASP 64 H 0.01 0.15 0.11 -0.55 8.40 8.13 2dajA9 ASP 64 HA 0.01 0.17 0.73 -0.75 4.63 4.78 2dajA9 ASP 64 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 2dajA9 ASP 64 HB3 0.01 -0.19 -0.02 -0.04 2.70 2.46 2dajA9 LEU 65 H 0.01 0.22 0.17 -0.55 8.37 8.22 2dajA9 LEU 65 HA 0.01 0.08 0.39 -0.75 4.35 4.08 2dajA9 LEU 65 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 2dajA9 LEU 65 HB3 0.01 -0.09 -0.01 -0.04 1.64 1.52 2dajA9 LEU 65 HG 0.01 0.05 0.08 -0.04 1.64 1.75 2dajA9 LEU 65 HD13 0.01 0.03 0.03 -0.04 0.93 0.95 2dajA9 LEU 65 HD23 0.01 0.00 -0.16 -0.04 0.89 0.70 2dajA9 THR 66 H 0.01 0.08 -0.03 -0.55 8.28 7.80 2dajA9 THR 66 HA 0.01 0.02 0.33 -0.75 4.39 4.00 2dajA9 THR 66 HB 0.01 0.05 0.02 -0.04 4.32 4.36 2dajA9 THR 66 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 2dajA9 LYS 67 H 0.01 0.03 -0.80 -0.55 8.42 7.10 2dajA9 LYS 67 HA 0.01 0.05 0.63 -0.75 4.32 4.26 2dajA9 LYS 67 HB2 0.01 0.14 0.06 -0.04 1.87 2.03 2dajA9 LYS 67 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 2dajA9 LYS 67 HG2 0.01 -0.11 -0.15 -0.04 1.46 1.17 2dajA9 LYS 67 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.39 2dajA9 LYS 67 HD2 0.00 0.02 -0.03 -0.04 1.69 1.65 2dajA9 LYS 67 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 2dajA9 LYS 67 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2dajA9 LYS 67 HE3 0.01 0.01 -0.08 -0.04 2.99 2.88 2dajA9 SER 68 H 0.00 0.02 0.24 -0.55 8.46 8.18 2dajA9 SER 68 HA 0.01 0.14 0.97 -0.75 4.49 4.85 2dajA9 SER 68 HB2 -0.01 0.19 0.20 -0.04 3.95 4.29 2dajA9 SER 68 HB3 0.02 0.14 -0.02 -0.04 3.93 4.02 2dajA9 LEU 69 H -0.01 0.43 0.18 -0.55 8.37 8.42 2dajA9 LEU 69 HA -0.01 0.04 0.44 -0.75 4.35 4.07 2dajA9 LEU 69 HB2 -0.03 0.09 0.21 -0.04 1.64 1.87 2dajA9 LEU 69 HB3 -0.02 0.00 0.05 -0.04 1.64 1.63 2dajA9 LEU 69 HG -0.00 0.00 -0.04 -0.04 1.64 1.56 2dajA9 LEU 69 HD13 0.00 -0.02 0.06 -0.04 0.93 0.92 2dajA9 LEU 69 HD23 0.00 0.02 -0.02 -0.04 0.89 0.86 2dajA9 ASN 70 H -0.05 0.25 -0.22 -0.55 8.53 7.97 2dajA9 ASN 70 HA -0.06 0.10 0.43 -0.75 4.76 4.47 2dajA9 ASN 70 HB2 -0.09 0.05 0.13 -0.04 2.88 2.93 2dajA9 ASN 70 HB3 -0.06 0.02 -0.08 -0.04 2.79 2.63 2dajA9 ASN 70 HD21 -0.41 0.05 -0.12 -0.04 7.03 6.50 2dajA9 ASN 70 HD22 -0.45 -0.03 -0.10 -0.04 7.74 7.11 2dajA9 ASP 71 H -0.02 -0.02 -0.06 -0.55 8.40 7.76 2dajA9 ASP 71 HA -0.01 0.05 0.32 -0.75 4.63 4.23 2dajA9 ASP 71 HB2 -0.00 0.00 0.17 -0.04 2.71 2.84 2dajA9 ASP 71 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 2dajA9 LEU 72 H -0.01 0.50 -0.34 -0.55 8.37 7.97 2dajA9 LEU 72 HA 0.00 0.05 0.53 -0.75 4.35 4.17 2dajA9 LEU 72 HB2 -0.00 -0.04 0.12 -0.04 1.64 1.68 2dajA9 LEU 72 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.56 2dajA9 LEU 72 HG 0.00 -0.04 -0.10 -0.04 1.64 1.46 2dajA9 LEU 72 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.72 2dajA9 LEU 72 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.81 2dajA9 GLY 73 H -0.01 0.47 0.15 -0.55 8.43 8.50 2dajA9 GLY 73 HA2 -0.01 0.03 0.36 -0.51 4.01 3.88 2dajA9 GLY 73 HA3 -0.01 0.13 0.78 -0.51 4.01 4.40 2dajA9 LEU 74 H -0.00 0.15 0.18 -0.55 8.37 8.15 2dajA9 LEU 74 HA 0.01 0.14 1.02 -0.75 4.35 4.76 2dajA9 LEU 74 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 2dajA9 LEU 74 HB3 0.02 0.13 0.15 -0.04 1.64 1.90 2dajA9 LEU 74 HG 0.01 -0.04 -0.56 -0.04 1.64 1.00 2dajA9 LEU 74 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2dajA9 LEU 74 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 2dajA9 ARG 75 H 0.01 0.17 0.17 -0.55 8.46 8.26 2dajA9 ARG 75 HA 0.00 0.16 0.69 -0.75 4.34 4.43 2dajA9 ARG 75 HB2 0.00 -0.02 0.11 -0.04 1.90 1.95 2dajA9 ARG 75 HB3 0.00 0.11 0.20 -0.04 1.80 2.07 2dajA9 ARG 75 HG2 -0.00 -0.03 -0.12 -0.04 1.67 1.48 2dajA9 ARG 75 HG3 -0.00 -0.00 0.02 -0.04 1.67 1.64 2dajA9 ARG 75 HD2 -0.00 0.10 0.02 -0.04 3.22 3.29 2dajA9 ARG 75 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 2dajA9 GLU 76 H 0.02 0.09 -0.05 -0.55 8.60 8.11 2dajA9 GLU 76 HA 0.03 0.17 1.11 -0.75 4.29 4.84 2dajA9 GLU 76 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 2dajA9 GLU 76 HB3 0.05 -0.00 0.08 -0.04 1.99 2.07 2dajA9 GLU 76 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 2dajA9 GLU 76 HG3 0.02 0.08 -0.09 -0.04 2.34 2.31 2dajA9 LEU 77 H 0.06 0.47 0.35 -0.55 8.37 8.71 2dajA9 LEU 77 HA 0.09 0.40 0.45 -0.75 4.35 4.53 2dajA9 LEU 77 HB2 0.06 -0.04 0.06 -0.04 1.64 1.68 2dajA9 LEU 77 HB3 0.04 0.15 -0.01 -0.04 1.64 1.79 2dajA9 LEU 77 HG 0.04 0.02 -0.15 -0.04 1.64 1.51 2dajA9 LEU 77 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.66 2dajA9 LEU 77 HD23 0.02 0.02 -0.27 -0.04 0.89 0.61 2dajA9 TYR 78 H 0.18 0.36 0.06 -0.55 8.29 8.34 2dajA9 TYR 78 HA 0.08 0.28 0.98 -0.75 4.56 5.15 2dajA9 TYR 78 HB2 0.10 -0.14 -0.51 -0.04 3.06 2.46 2dajA9 TYR 78 HB3 0.06 -0.04 -0.26 -0.04 2.98 2.69 2dajA9 TYR 78 HD2 0.10 -0.05 -0.23 -0.04 7.15 6.93 2dajA9 TYR 78 HE2 0.11 -0.22 -0.12 -0.04 6.85 6.58 2dajA9 ALA 79 H -0.46 0.52 0.22 -0.55 8.40 8.13 2dajA9 ALA 79 HA -0.14 0.49 1.06 -0.75 4.34 5.00 2dajA9 ALA 79 HB3 0.02 -0.00 0.02 -0.04 1.41 1.41 2dajA9 MET 80 H -0.12 0.29 0.14 -0.55 8.47 8.23 2dajA9 MET 80 HA -0.13 0.15 0.89 -0.75 4.52 4.69 2dajA9 MET 80 HB2 0.29 0.02 -0.11 -0.04 2.15 2.31 2dajA9 MET 80 HB3 0.05 -0.06 -0.03 -0.04 2.03 1.95 2dajA9 MET 80 HG2 0.04 0.07 -0.24 -0.04 2.63 2.46 2dajA9 MET 80 HG3 0.20 0.02 -0.03 -0.04 2.56 2.71 2dajA9 MET 80 HE3 0.11 -0.00 -0.12 -0.04 2.10 2.05 2dajA9 ASP 81 H -0.06 0.15 0.16 -0.55 8.40 8.11 2dajA9 ASP 81 HA -0.48 0.47 0.99 -0.75 4.63 4.85 2dajA9 ASP 81 HB2 -0.10 -0.06 0.22 -0.04 2.71 2.73 2dajA9 ASP 81 HB3 -0.18 0.02 0.01 -0.04 2.70 2.51 2dajA9 VAL 82 H -0.16 0.48 0.02 -0.55 8.24 8.03 2dajA9 VAL 82 HA 0.03 0.11 0.71 -0.75 4.13 4.23 2dajA9 VAL 82 HB 0.04 -0.03 -0.11 -0.04 2.12 1.98 2dajA9 VAL 82 HG13 0.01 -0.00 -0.23 -0.04 0.97 0.70 2dajA9 VAL 82 HG23 0.04 0.03 -0.06 -0.04 0.95 0.91 2dajA9 ASN 83 H 0.09 0.28 -0.05 -0.55 8.53 8.30 2dajA9 ASN 83 HA 0.11 0.05 0.28 -0.75 4.76 4.45 2dajA9 ASN 83 HB2 0.06 0.02 0.12 -0.04 2.88 3.04 2dajA9 ASN 83 HB3 0.03 0.01 0.01 -0.04 2.79 2.79 2dajA9 ASN 83 HD21 0.03 0.00 0.02 -0.04 7.03 7.04 2dajA9 ASN 83 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.70 2dajA9 ARG 84 H 0.04 0.09 -0.26 -0.55 8.46 7.77 2dajA9 ARG 84 HA 0.02 0.24 0.80 -0.75 4.34 4.64 2dajA9 ARG 84 HB2 0.01 -0.07 -0.01 -0.04 1.90 1.79 2dajA9 ARG 84 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.73 2dajA9 ARG 84 HG2 -0.00 0.25 -0.04 -0.04 1.67 1.84 2dajA9 ARG 84 HG3 -0.00 -0.05 -0.07 -0.04 1.67 1.50 2dajA9 ARG 84 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 2dajA9 ARG 84 HD3 0.00 0.04 -0.01 -0.04 3.22 3.21 2dajA9 GLU 85 H 0.02 0.33 0.04 -0.55 8.60 8.45 2dajA9 GLU 85 HA 0.02 0.16 0.96 -0.75 4.29 4.68 2dajA9 GLU 85 HB2 0.03 0.03 -0.08 -0.04 2.09 2.03 2dajA9 GLU 85 HB3 0.02 0.06 -0.18 -0.04 1.99 1.85 2dajA9 GLU 85 HG2 0.02 -0.00 0.07 -0.04 2.34 2.38 2dajA9 GLU 85 HG3 0.02 -0.05 -0.13 -0.04 2.34 2.14 2dajA9 SER 86 H 0.01 0.13 0.09 -0.55 8.46 8.14 2dajA9 SER 86 HA 0.01 0.07 0.47 -0.75 4.49 4.28 2dajA9 SER 86 HB2 0.01 -0.01 0.21 -0.04 3.95 4.11 2dajA9 SER 86 HB3 0.01 0.02 0.05 -0.04 3.93 3.96 2dajA9 GLY 87 H 0.01 0.37 0.36 -0.55 8.43 8.62 2dajA9 GLY 87 HA2 0.01 0.04 0.54 -0.51 4.01 4.08 2dajA9 GLY 87 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 2dajA9 PRO 88 HA 0.00 0.13 0.50 -0.51 4.44 4.56 2dajA9 PRO 88 HB2 0.00 -0.05 -0.01 -0.04 2.28 2.18 2dajA9 PRO 88 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2dajA9 PRO 88 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 2dajA9 PRO 88 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 2dajA9 PRO 88 HD2 0.01 0.12 0.17 -0.04 3.68 3.94 2dajA9 PRO 88 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 2dajA9 SER 89 H 0.00 0.16 -0.03 -0.55 8.46 8.05 2dajA9 SER 89 HA 0.01 0.18 0.85 -0.75 4.49 4.78 2dajA9 SER 89 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 2dajA9 SER 89 HB3 0.00 0.10 -0.09 -0.04 3.93 3.90 2dajA9 SER 90 H 0.01 0.16 -0.00 -0.55 8.46 8.07 2dajA9 SER 90 HA 0.00 0.00 0.36 -0.75 4.49 4.10 2dajA9 SER 90 HB2 0.00 -0.03 -0.14 -0.04 3.95 3.74 2dajA9 SER 90 HB3 0.00 0.06 0.19 -0.04 3.93 4.14 2dajA9 GLY 91 H 0.00 0.13 -0.08 -0.55 8.43 7.93 2dajA9 GLY 91 HA2 0.00 0.31 0.71 -0.51 4.01 4.52 2dajA9 GLY 91 HA3 0.00 0.02 0.09 -0.51 4.01 3.62