============================================================================= 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 10.163 4.376 -4.623 -99.200 -91.000 HIS 30 0.900 -8.061 -13.941 -0.735 -99.200 -91.000 PHE 46 1.000 8.855 5.052 0.470 -99.200 -91.000 HIS 50 0.900 6.250 9.967 8.001 -99.200 -91.000 TYR 57 0.840 2.466 12.047 -9.425 -99.200 -91.000 TYR 78 0.840 2.423 8.774 -4.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dajA5 GLY 1 HA2 -0.00 0.05 0.15 -0.51 4.01 3.70 2dajA5 GLY 1 HA3 -0.00 -0.18 0.18 -0.51 4.01 3.50 2dajA5 SER 2 H -0.00 -0.01 0.06 -0.55 8.46 7.95 2dajA5 SER 2 HA -0.00 -0.15 0.40 -0.75 4.49 3.99 2dajA5 SER 2 HB2 -0.00 -0.02 -0.06 -0.04 3.95 3.83 2dajA5 SER 2 HB3 -0.00 0.13 0.13 -0.04 3.93 4.15 2dajA5 SER 3 H -0.00 -0.06 -0.01 -0.55 8.46 7.85 2dajA5 SER 3 HA -0.00 -0.10 0.28 -0.75 4.49 3.92 2dajA5 SER 3 HB2 0.00 0.31 -0.09 -0.04 3.95 4.13 2dajA5 SER 3 HB3 0.00 -0.12 0.11 -0.04 3.93 3.89 2dajA5 GLY 4 H -0.00 -0.03 0.08 -0.55 8.43 7.92 2dajA5 GLY 4 HA2 0.00 -0.02 0.35 -0.51 4.01 3.82 2dajA5 GLY 4 HA3 0.00 0.22 0.44 -0.51 4.01 4.15 2dajA5 SER 5 H -0.00 -0.00 0.11 -0.55 8.46 8.02 2dajA5 SER 5 HA -0.00 0.30 0.83 -0.75 4.49 4.86 2dajA5 SER 5 HB2 -0.01 0.01 -0.02 -0.04 3.95 3.89 2dajA5 SER 5 HB3 -0.01 -0.13 0.16 -0.04 3.93 3.91 2dajA5 SER 6 H -0.00 -0.08 0.17 -0.55 8.46 8.00 2dajA5 SER 6 HA -0.00 0.30 0.96 -0.75 4.49 4.99 2dajA5 SER 6 HB2 -0.00 -0.09 0.08 -0.04 3.95 3.90 2dajA5 SER 6 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.87 2dajA5 GLY 7 H -0.00 -0.00 0.18 -0.55 8.43 8.06 2dajA5 GLY 7 HA2 0.00 0.27 0.86 -0.51 4.01 4.64 2dajA5 GLY 7 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 2dajA5 GLU 8 H 0.02 0.12 0.05 -0.55 8.60 8.24 2dajA5 GLU 8 HA 0.03 0.04 0.45 -0.75 4.29 4.05 2dajA5 GLU 8 HB2 0.01 0.09 -0.45 -0.04 2.09 1.70 2dajA5 GLU 8 HB3 0.02 -0.03 -0.09 -0.04 1.99 1.85 2dajA5 GLU 8 HG2 0.02 0.02 -0.08 -0.04 2.34 2.26 2dajA5 GLU 8 HG3 0.03 -0.04 0.07 -0.04 2.34 2.36 2dajA5 LYS 9 H 0.02 0.10 0.08 -0.55 8.42 8.06 2dajA5 LYS 9 HA 0.01 0.00 0.44 -0.75 4.32 4.02 2dajA5 LYS 9 HB2 0.02 -0.07 -0.02 -0.04 1.87 1.77 2dajA5 LYS 9 HB3 0.05 0.15 0.01 -0.04 1.79 1.95 2dajA5 LYS 9 HG2 0.02 -0.00 -0.07 -0.04 1.46 1.36 2dajA5 LYS 9 HG3 0.01 0.11 -0.05 -0.04 1.46 1.48 2dajA5 LYS 9 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2dajA5 LYS 9 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 2dajA5 LYS 9 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.93 2dajA5 LYS 9 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 2dajA5 THR 10 H 0.01 0.10 0.12 -0.55 8.28 7.96 2dajA5 THR 10 HA 0.01 0.27 0.93 -0.75 4.39 4.84 2dajA5 THR 10 HB 0.00 -0.00 -0.25 -0.04 4.32 4.03 2dajA5 THR 10 HG23 0.01 -0.00 -0.43 -0.04 1.22 0.75 2dajA5 VAL 11 H -0.01 0.58 0.34 -0.55 8.24 8.61 2dajA5 VAL 11 HA -0.01 0.17 0.96 -0.75 4.13 4.50 2dajA5 VAL 11 HB -0.01 0.04 0.07 -0.04 2.12 2.17 2dajA5 VAL 11 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.78 2dajA5 VAL 11 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.82 2dajA5 ARG 12 H -0.01 0.12 0.17 -0.55 8.46 8.19 2dajA5 ARG 12 HA -0.00 0.23 0.79 -0.75 4.34 4.60 2dajA5 ARG 12 HB2 -0.00 -0.04 0.16 -0.04 1.90 1.98 2dajA5 ARG 12 HB3 -0.00 0.01 -0.00 -0.04 1.80 1.76 2dajA5 ARG 12 HG2 -0.00 0.02 -0.03 -0.04 1.67 1.61 2dajA5 ARG 12 HG3 -0.00 -0.01 -0.08 -0.04 1.67 1.54 2dajA5 ARG 12 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2dajA5 ARG 12 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2dajA5 VAL 13 H -0.00 0.50 0.42 -0.55 8.24 8.61 2dajA5 VAL 13 HA 0.00 0.39 1.12 -0.75 4.13 4.89 2dajA5 VAL 13 HB -0.00 -0.04 0.06 -0.04 2.12 2.10 2dajA5 VAL 13 HG13 0.01 0.01 -0.21 -0.04 0.97 0.73 2dajA5 VAL 13 HG23 -0.00 0.00 -0.16 -0.04 0.95 0.75 2dajA5 VAL 14 H 0.01 0.38 0.39 -0.55 8.24 8.47 2dajA5 VAL 14 HA 0.02 0.16 0.84 -0.75 4.13 4.39 2dajA5 VAL 14 HB 0.02 -0.06 0.19 -0.04 2.12 2.23 2dajA5 VAL 14 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 2dajA5 VAL 14 HG23 0.01 0.00 -0.12 -0.04 0.95 0.80 2dajA5 ILE 15 H 0.03 0.60 0.27 -0.55 8.25 8.61 2dajA5 ILE 15 HA 0.04 0.27 1.04 -0.75 4.18 4.78 2dajA5 ILE 15 HB 0.00 0.07 0.21 -0.04 1.89 2.14 2dajA5 ILE 15 HG12 -0.00 -0.02 -0.42 -0.04 1.49 1.01 2dajA5 ILE 15 HG13 -0.04 -0.01 -0.16 -0.04 1.21 0.95 2dajA5 ILE 15 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.63 2dajA5 ILE 15 HD13 -0.01 -0.00 -0.20 -0.04 0.88 0.63 2dajA5 ASN 16 H 0.12 0.58 0.24 -0.55 8.53 8.93 2dajA5 ASN 16 HA 0.06 0.12 0.84 -0.75 4.76 5.03 2dajA5 ASN 16 HB2 0.39 -0.06 0.12 -0.04 2.88 3.29 2dajA5 ASN 16 HB3 0.23 0.02 -0.01 -0.04 2.79 2.99 2dajA5 ASN 16 HD21 0.16 0.18 -0.10 -0.04 7.03 7.22 2dajA5 ASN 16 HD22 0.08 -0.04 -0.06 -0.04 7.74 7.67 2dajA5 PHE 17 H -0.17 1.01 0.45 -0.55 8.34 9.08 2dajA5 PHE 17 HA -0.05 0.12 0.84 -0.75 4.62 4.78 2dajA5 PHE 17 HB2 0.19 -0.01 0.11 -0.04 3.15 3.41 2dajA5 PHE 17 HB3 -0.22 0.03 -0.29 -0.04 3.06 2.54 2dajA5 PHE 17 HD2 0.07 0.05 -0.17 -0.04 7.28 7.19 2dajA5 PHE 17 HE2 -0.01 0.02 -0.18 -0.04 7.38 7.17 2dajA5 PHE 17 HZ -0.03 0.02 -0.08 -0.04 7.32 7.19 2dajA5 LYS 18 H 0.43 0.25 0.20 -0.55 8.42 8.74 2dajA5 LYS 18 HA 0.24 0.08 0.37 -0.75 4.32 4.25 2dajA5 LYS 18 HB2 -0.34 0.10 -0.38 -0.04 1.87 1.21 2dajA5 LYS 18 HB3 -0.03 -0.03 0.21 -0.04 1.79 1.91 2dajA5 LYS 18 HG2 0.22 0.02 0.10 -0.04 1.46 1.76 2dajA5 LYS 18 HG3 0.62 0.03 -0.01 -0.04 1.46 2.05 2dajA5 LYS 18 HD2 0.11 -0.02 0.01 -0.04 1.69 1.75 2dajA5 LYS 18 HD3 0.12 0.00 0.04 -0.04 1.68 1.80 2dajA5 LYS 18 HE2 0.38 0.03 -0.00 -0.04 2.99 3.35 2dajA5 LYS 18 HE3 0.34 0.01 -0.01 -0.04 2.99 3.29 2dajA5 LYS 19 H 0.36 0.01 -0.53 -0.55 8.42 7.71 2dajA5 LYS 19 HA 0.51 0.01 0.19 -0.75 4.32 4.27 2dajA5 LYS 19 HB2 0.20 0.09 -0.34 -0.04 1.87 1.77 2dajA5 LYS 19 HB3 0.28 0.02 0.23 -0.04 1.79 2.28 2dajA5 LYS 19 HG2 0.34 0.01 0.02 -0.04 1.46 1.79 2dajA5 LYS 19 HG3 0.33 -0.04 -0.05 -0.04 1.46 1.66 2dajA5 LYS 19 HD2 0.09 -0.01 0.00 -0.04 1.69 1.73 2dajA5 LYS 19 HD3 0.15 0.01 0.03 -0.04 1.68 1.82 2dajA5 LYS 19 HE2 -0.10 -0.02 0.01 -0.04 2.99 2.84 2dajA5 LYS 19 HE3 -0.39 0.03 0.01 -0.04 2.99 2.59 2dajA5 THR 20 H -0.01 0.26 -0.28 -0.55 8.28 7.69 2dajA5 THR 20 HA -0.20 -0.02 0.32 -0.75 4.39 3.73 2dajA5 THR 20 HB -0.09 0.11 0.29 -0.04 4.32 4.59 2dajA5 THR 20 HG23 -0.03 -0.04 -0.33 -0.04 1.22 0.79 2dajA5 GLN 21 H -0.28 0.17 0.15 -0.55 8.47 7.97 2dajA5 GLN 21 HA -0.27 0.09 0.62 -0.75 4.36 4.06 2dajA5 GLN 21 HB2 -1.27 0.04 0.06 -0.04 2.15 0.95 2dajA5 GLN 21 HB3 -0.76 0.02 0.08 -0.04 2.02 1.32 2dajA5 GLN 21 HG2 -0.18 -0.04 -0.02 -0.04 2.40 2.12 2dajA5 GLN 21 HG3 -0.17 0.01 0.04 -0.04 2.39 2.23 2dajA5 GLN 21 HE21 -0.11 -0.00 0.06 -0.04 6.97 6.88 2dajA5 GLN 21 HE22 -0.03 0.00 0.04 -0.04 7.69 7.66 2dajA5 LYS 22 H -0.21 0.27 0.28 -0.55 8.42 8.21 2dajA5 LYS 22 HA -0.03 0.26 0.96 -0.75 4.32 4.75 2dajA5 LYS 22 HB2 0.01 -0.06 -0.14 -0.04 1.87 1.64 2dajA5 LYS 22 HB3 -0.04 0.01 -0.16 -0.04 1.79 1.56 2dajA5 LYS 22 HG2 -0.07 0.07 -0.06 -0.04 1.46 1.37 2dajA5 LYS 22 HG3 -0.05 -0.01 0.09 -0.04 1.46 1.44 2dajA5 LYS 22 HD2 -0.00 -0.04 -0.14 -0.04 1.69 1.47 2dajA5 LYS 22 HD3 -0.02 0.00 -0.07 -0.04 1.68 1.55 2dajA5 LYS 22 HE2 -0.00 0.01 -0.19 -0.04 2.99 2.76 2dajA5 LYS 22 HE3 -0.00 -0.02 -0.12 -0.04 2.99 2.80 2dajA5 THR 23 H 0.12 0.68 0.33 -0.55 8.28 8.86 2dajA5 THR 23 HA 0.06 0.12 0.91 -0.75 4.39 4.72 2dajA5 THR 23 HB 0.26 -0.01 -0.17 -0.04 4.32 4.37 2dajA5 THR 23 HG23 -0.05 0.02 -0.12 -0.04 1.22 1.04 2dajA5 ILE 24 H 0.01 0.16 0.20 -0.55 8.25 8.08 2dajA5 ILE 24 HA 0.00 0.35 1.06 -0.75 4.18 4.83 2dajA5 ILE 24 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 2dajA5 ILE 24 HG12 0.01 -0.08 -0.17 -0.04 1.49 1.21 2dajA5 ILE 24 HG13 0.00 0.00 -0.05 -0.04 1.21 1.12 2dajA5 ILE 24 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 2dajA5 ILE 24 HD13 0.01 0.07 -0.14 -0.04 0.88 0.78 2dajA5 VAL 25 H -0.01 0.46 0.37 -0.55 8.24 8.52 2dajA5 VAL 25 HA -0.01 0.12 0.68 -0.75 4.13 4.16 2dajA5 VAL 25 HB -0.02 0.02 0.01 -0.04 2.12 2.08 2dajA5 VAL 25 HG13 -0.04 0.03 -0.32 -0.04 0.97 0.60 2dajA5 VAL 25 HG23 -0.02 0.00 -0.17 -0.04 0.95 0.72 2dajA5 ARG 26 H -0.01 0.21 0.11 -0.55 8.46 8.21 2dajA5 ARG 26 HA -0.01 0.40 1.05 -0.75 4.34 5.03 2dajA5 ARG 26 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.91 2dajA5 ARG 26 HB3 -0.00 -0.02 0.02 -0.04 1.80 1.76 2dajA5 ARG 26 HG2 -0.00 -0.02 -0.26 -0.04 1.67 1.35 2dajA5 ARG 26 HG3 -0.00 0.06 -0.30 -0.04 1.67 1.38 2dajA5 ARG 26 HD2 -0.00 -0.02 -0.12 -0.04 3.22 3.04 2dajA5 ARG 26 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.12 2dajA5 VAL 27 H -0.01 0.43 0.20 -0.55 8.24 8.32 2dajA5 VAL 27 HA 0.00 0.21 0.85 -0.75 4.13 4.44 2dajA5 VAL 27 HB -0.00 -0.05 0.06 -0.04 2.12 2.10 2dajA5 VAL 27 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.75 2dajA5 VAL 27 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.74 2dajA5 SER 28 H 0.01 0.15 0.13 -0.55 8.46 8.20 2dajA5 SER 28 HA 0.02 0.34 0.97 -0.75 4.49 5.07 2dajA5 SER 28 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 2dajA5 SER 28 HB3 0.06 -0.25 0.11 -0.04 3.93 3.81 2dajA5 PRO 29 HA -0.04 0.11 0.49 -0.51 4.44 4.49 2dajA5 PRO 29 HB2 -0.17 -0.01 0.01 -0.04 2.28 2.08 2dajA5 PRO 29 HB3 -0.07 0.06 0.06 -0.04 2.02 2.02 2dajA5 PRO 29 HG2 -0.21 0.05 0.05 -0.04 2.03 1.87 2dajA5 PRO 29 HG3 -0.07 0.05 0.05 -0.04 2.03 2.01 2dajA5 PRO 29 HD2 -0.01 0.17 0.32 -0.04 3.68 4.11 2dajA5 PRO 29 HD3 -0.02 0.21 0.40 -0.04 3.65 4.21 2dajA5 HIS 30 H 0.03 0.04 -0.27 -0.55 8.41 7.67 2dajA5 HIS 30 HA 0.00 0.08 0.58 -0.75 4.63 4.55 2dajA5 HIS 30 HB2 0.00 -0.05 0.14 -0.04 3.26 3.31 2dajA5 HIS 30 HB3 0.00 0.01 -0.01 -0.04 3.20 3.16 2dajA5 HIS 30 HD2 0.00 0.11 0.08 -0.04 6.97 7.12 2dajA5 HIS 30 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 2dajA5 ALA 31 H 0.10 -0.02 -0.05 -0.55 8.40 7.88 2dajA5 ALA 31 HA 0.05 -0.00 0.34 -0.75 4.34 3.97 2dajA5 ALA 31 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 2dajA5 SER 32 H 0.02 0.03 0.16 -0.55 8.46 8.12 2dajA5 SER 32 HA 0.02 0.24 0.55 -0.75 4.49 4.54 2dajA5 SER 32 HB2 0.01 -0.23 -0.04 -0.04 3.95 3.65 2dajA5 SER 32 HB3 0.01 0.37 -0.06 -0.04 3.93 4.21 2dajA5 LEU 33 H 0.01 0.60 0.18 -0.55 8.37 8.62 2dajA5 LEU 33 HA 0.01 0.06 0.27 -0.75 4.35 3.94 2dajA5 LEU 33 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 2dajA5 LEU 33 HB3 0.01 -0.00 -0.09 -0.04 1.64 1.52 2dajA5 LEU 33 HG 0.01 0.02 0.05 -0.04 1.64 1.68 2dajA5 LEU 33 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.74 2dajA5 LEU 33 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 2dajA5 GLN 34 H 0.01 0.17 -0.39 -0.55 8.47 7.72 2dajA5 GLN 34 HA 0.01 0.10 0.31 -0.75 4.36 4.03 2dajA5 GLN 34 HB2 0.01 -0.03 0.02 -0.04 2.15 2.11 2dajA5 GLN 34 HB3 0.01 -0.02 -0.07 -0.04 2.02 1.89 2dajA5 GLN 34 HG2 0.01 0.01 -0.29 -0.04 2.40 2.08 2dajA5 GLN 34 HG3 0.01 0.04 -0.02 -0.04 2.39 2.38 2dajA5 GLN 34 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 2dajA5 GLN 34 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 2dajA5 GLU 35 H 0.01 0.41 -0.41 -0.55 8.60 8.07 2dajA5 GLU 35 HA 0.01 0.16 0.72 -0.75 4.29 4.43 2dajA5 GLU 35 HB2 0.01 0.00 0.10 -0.04 2.09 2.17 2dajA5 GLU 35 HB3 0.01 -0.00 0.00 -0.04 1.99 1.96 2dajA5 GLU 35 HG2 0.01 0.00 -0.09 -0.04 2.34 2.22 2dajA5 GLU 35 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 2dajA5 LEU 36 H 0.01 0.30 -0.20 -0.55 8.37 7.93 2dajA5 LEU 36 HA -0.00 0.07 0.68 -0.75 4.35 4.34 2dajA5 LEU 36 HB2 0.00 0.01 -0.06 -0.04 1.64 1.54 2dajA5 LEU 36 HB3 -0.00 -0.03 0.02 -0.04 1.64 1.59 2dajA5 LEU 36 HG 0.01 0.02 -0.30 -0.04 1.64 1.33 2dajA5 LEU 36 HD13 0.00 0.02 -0.14 -0.04 0.93 0.77 2dajA5 LEU 36 HD23 0.00 -0.03 -0.09 -0.04 0.89 0.73 2dajA5 ALA 37 H 0.00 0.16 -0.62 -0.55 8.40 7.39 2dajA5 ALA 37 HA -0.00 0.06 0.42 -0.75 4.34 4.06 2dajA5 ALA 37 HB3 0.00 0.05 0.02 -0.04 1.41 1.44 2dajA5 PRO 38 HA -0.00 0.09 0.50 -0.51 4.44 4.51 2dajA5 PRO 38 HB2 -0.00 0.06 -0.05 -0.04 2.28 2.24 2dajA5 PRO 38 HB3 -0.00 0.05 0.05 -0.04 2.02 2.08 2dajA5 PRO 38 HG2 -0.00 0.12 0.08 -0.04 2.03 2.18 2dajA5 PRO 38 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2dajA5 PRO 38 HD2 -0.00 0.18 -0.40 -0.04 3.68 3.42 2dajA5 PRO 38 HD3 0.00 0.26 0.07 -0.04 3.65 3.94 2dajA5 ILE 39 H -0.01 0.28 -0.19 -0.55 8.25 7.78 2dajA5 ILE 39 HA -0.02 0.08 0.30 -0.75 4.18 3.79 2dajA5 ILE 39 HB -0.01 -0.02 0.06 -0.04 1.89 1.88 2dajA5 ILE 39 HG12 -0.01 0.01 0.02 -0.04 1.49 1.48 2dajA5 ILE 39 HG13 -0.01 -0.05 0.01 -0.04 1.21 1.13 2dajA5 ILE 39 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 2dajA5 ILE 39 HD13 -0.00 -0.00 0.07 -0.04 0.88 0.90 2dajA5 ILE 40 H -0.02 0.15 -0.93 -0.55 8.25 6.89 2dajA5 ILE 40 HA -0.06 0.12 0.57 -0.75 4.18 4.05 2dajA5 ILE 40 HB -0.03 0.21 0.13 -0.04 1.89 2.16 2dajA5 ILE 40 HG12 -0.03 -0.05 -0.14 -0.04 1.49 1.23 2dajA5 ILE 40 HG13 -0.02 -0.10 -0.16 -0.04 1.21 0.89 2dajA5 ILE 40 HG23 -0.07 -0.02 -0.23 -0.04 0.93 0.57 2dajA5 ILE 40 HD13 -0.01 -0.04 -0.12 -0.04 0.88 0.67 2dajA5 CYS 41 H -0.03 0.76 0.03 -0.55 8.50 8.71 2dajA5 CYS 41 HA -0.08 0.01 0.21 -0.75 4.58 3.96 2dajA5 CYS 41 HB2 0.00 0.19 0.10 -0.04 2.97 3.23 2dajA5 CYS 41 HB3 0.04 0.15 -0.30 -0.04 2.97 2.82 2dajA5 SER 42 H -0.03 0.80 -0.16 -0.55 8.46 8.52 2dajA5 SER 42 HA -0.02 0.01 0.32 -0.75 4.49 4.05 2dajA5 SER 42 HB2 -0.03 0.03 -0.00 -0.04 3.95 3.91 2dajA5 SER 42 HB3 -0.02 -0.06 -0.04 -0.04 3.93 3.76 2dajA5 LYS 43 H -0.08 0.25 -0.58 -0.55 8.42 7.45 2dajA5 LYS 43 HA -0.08 -0.01 0.38 -0.75 4.32 3.86 2dajA5 LYS 43 HB2 -0.10 0.18 0.18 -0.04 1.87 2.08 2dajA5 LYS 43 HB3 -0.09 -0.08 -0.01 -0.04 1.79 1.57 2dajA5 LYS 43 HG2 -0.05 -0.05 0.09 -0.04 1.46 1.41 2dajA5 LYS 43 HG3 -0.05 0.03 0.12 -0.04 1.46 1.52 2dajA5 LYS 43 HD2 -0.04 0.01 0.05 -0.04 1.69 1.67 2dajA5 LYS 43 HD3 -0.04 -0.03 0.06 -0.04 1.68 1.63 2dajA5 LYS 43 HE2 -0.02 0.02 0.04 -0.04 2.99 2.98 2dajA5 LYS 43 HE3 -0.03 -0.11 0.05 -0.04 2.99 2.86 2dajA5 CYS 44 H -0.26 0.45 -0.33 -0.55 8.50 7.82 2dajA5 CYS 44 HA -0.44 0.12 0.70 -0.75 4.58 4.21 2dajA5 CYS 44 HB2 -0.70 0.03 -0.04 -0.04 2.97 2.23 2dajA5 CYS 44 HB3 -1.75 -0.08 0.04 -0.04 2.97 1.14 2dajA5 GLU 45 H -0.13 0.47 -0.74 -0.55 8.60 7.66 2dajA5 GLU 45 HA -0.02 0.00 0.33 -0.75 4.29 3.86 2dajA5 GLU 45 HB2 -0.05 -0.03 -0.28 -0.04 2.09 1.68 2dajA5 GLU 45 HB3 0.02 -0.08 0.21 -0.04 1.99 2.10 2dajA5 GLU 45 HG2 -0.01 0.00 0.08 -0.04 2.34 2.37 2dajA5 GLU 45 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 2dajA5 PHE 46 H 0.06 0.77 -0.33 -0.55 8.34 8.29 2dajA5 PHE 46 HA -0.11 0.18 0.76 -0.75 4.62 4.70 2dajA5 PHE 46 HB2 -0.14 -0.03 -0.04 -0.04 3.15 2.91 2dajA5 PHE 46 HB3 -0.13 -0.07 -0.14 -0.04 3.06 2.68 2dajA5 PHE 46 HD2 -0.17 0.11 -0.24 -0.04 7.28 6.94 2dajA5 PHE 46 HE2 -0.15 -0.00 0.02 -0.04 7.38 7.20 2dajA5 PHE 46 HZ 0.19 -0.18 0.02 -0.04 7.32 7.31 2dajA5 ASP 47 H -0.16 0.17 0.04 -0.55 8.40 7.91 2dajA5 ASP 47 HA -0.00 0.29 0.87 -0.75 4.63 5.04 2dajA5 ASP 47 HB2 -0.14 0.03 0.13 -0.04 2.71 2.69 2dajA5 ASP 47 HB3 0.01 -0.17 0.01 -0.04 2.70 2.51 2dajA5 PRO 48 HA -0.02 0.12 0.37 -0.51 4.44 4.40 2dajA5 PRO 48 HB2 0.01 0.05 -0.03 -0.04 2.28 2.26 2dajA5 PRO 48 HB3 0.00 0.03 -0.14 -0.04 2.02 1.88 2dajA5 PRO 48 HG2 0.01 0.04 -0.03 -0.04 2.03 2.01 2dajA5 PRO 48 HG3 0.01 0.01 -0.04 -0.04 2.03 1.97 2dajA5 PRO 48 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 2dajA5 PRO 48 HD3 0.01 0.44 0.13 -0.04 3.65 4.20 2dajA5 LEU 49 H 0.02 0.00 -0.61 -0.55 8.37 7.23 2dajA5 LEU 49 HA 0.04 0.09 0.41 -0.75 4.35 4.14 2dajA5 LEU 49 HB2 0.13 -0.06 0.03 -0.04 1.64 1.70 2dajA5 LEU 49 HB3 0.12 0.06 -0.05 -0.04 1.64 1.73 2dajA5 LEU 49 HG 0.03 -0.03 -0.01 -0.04 1.64 1.59 2dajA5 LEU 49 HD13 0.04 0.01 -0.01 -0.04 0.93 0.92 2dajA5 LEU 49 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 2dajA5 HIS 50 H -0.01 0.15 -0.26 -0.55 8.41 7.75 2dajA5 HIS 50 HA -0.01 0.26 0.87 -0.75 4.63 4.99 2dajA5 HIS 50 HB2 -0.02 0.12 0.11 -0.04 3.26 3.44 2dajA5 HIS 50 HB3 -0.01 0.05 -0.07 -0.04 3.20 3.12 2dajA5 HIS 50 HD2 -0.03 -0.10 -0.04 -0.04 6.97 6.76 2dajA5 HIS 50 HE1 -0.07 0.01 -0.04 -0.04 7.75 7.61 2dajA5 THR 51 H -0.02 0.33 -0.23 -0.55 8.28 7.81 2dajA5 THR 51 HA -0.11 0.33 1.03 -0.75 4.39 4.88 2dajA5 THR 51 HB -0.04 -0.07 0.03 -0.04 4.32 4.20 2dajA5 THR 51 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 2dajA5 LEU 52 H -0.01 0.45 0.35 -0.55 8.37 8.61 2dajA5 LEU 52 HA 0.02 0.21 0.95 -0.75 4.35 4.78 2dajA5 LEU 52 HB2 0.04 0.06 0.04 -0.04 1.64 1.74 2dajA5 LEU 52 HB3 0.06 -0.01 -0.07 -0.04 1.64 1.58 2dajA5 LEU 52 HG 0.03 0.02 -0.14 -0.04 1.64 1.51 2dajA5 LEU 52 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 2dajA5 LEU 52 HD23 0.03 -0.01 0.08 -0.04 0.89 0.94 2dajA5 LEU 53 H 0.04 0.17 0.12 -0.55 8.37 8.16 2dajA5 LEU 53 HA 0.06 0.45 1.08 -0.75 4.35 5.18 2dajA5 LEU 53 HB2 0.03 -0.05 0.13 -0.04 1.64 1.71 2dajA5 LEU 53 HB3 0.04 0.04 -0.02 -0.04 1.64 1.65 2dajA5 LEU 53 HG 0.02 -0.02 -0.31 -0.04 1.64 1.28 2dajA5 LEU 53 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.74 2dajA5 LEU 53 HD23 0.02 0.09 -0.18 -0.04 0.89 0.77 2dajA5 LEU 54 H 0.16 0.50 0.14 -0.55 8.37 8.62 2dajA5 LEU 54 HA 0.06 0.32 0.84 -0.75 4.35 4.82 2dajA5 LEU 54 HB2 0.17 0.02 -0.21 -0.04 1.64 1.58 2dajA5 LEU 54 HB3 0.05 -0.02 -0.22 -0.04 1.64 1.40 2dajA5 LEU 54 HG 0.10 0.09 -0.20 -0.04 1.64 1.58 2dajA5 LEU 54 HD13 0.05 0.06 -0.46 -0.04 0.93 0.53 2dajA5 LEU 54 HD23 0.21 -0.04 -0.37 -0.04 0.89 0.65 2dajA5 LYS 55 H 0.04 0.28 0.09 -0.55 8.42 8.27 2dajA5 LYS 55 HA 0.04 0.11 0.41 -0.75 4.32 4.13 2dajA5 LYS 55 HB2 0.02 -0.16 0.15 -0.04 1.87 1.83 2dajA5 LYS 55 HB3 0.02 0.02 0.04 -0.04 1.79 1.83 2dajA5 LYS 55 HG2 0.02 0.03 0.01 -0.04 1.46 1.47 2dajA5 LYS 55 HG3 0.02 0.18 0.07 -0.04 1.46 1.69 2dajA5 LYS 55 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2dajA5 LYS 55 HD3 0.01 -0.12 0.06 -0.04 1.68 1.59 2dajA5 LYS 55 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2dajA5 LYS 55 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 2dajA5 ASP 56 H 0.02 0.18 -0.04 -0.55 8.40 8.00 2dajA5 ASP 56 HA 0.10 0.25 0.55 -0.75 4.63 4.77 2dajA5 ASP 56 HB2 0.03 -0.20 -0.05 -0.04 2.71 2.45 2dajA5 ASP 56 HB3 0.06 -0.01 0.07 -0.04 2.70 2.78 2dajA5 TYR 57 H 0.13 0.15 0.02 -0.55 8.29 8.04 2dajA5 TYR 57 HA -0.79 0.08 0.25 -0.75 4.56 3.35 2dajA5 TYR 57 HB2 -0.13 -0.00 0.00 -0.04 3.06 2.89 2dajA5 TYR 57 HB3 -0.09 -0.07 0.06 -0.04 2.98 2.84 2dajA5 TYR 57 HD2 -0.12 -0.10 -0.18 -0.04 7.15 6.70 2dajA5 TYR 57 HE2 -0.04 0.02 -0.06 -0.04 6.85 6.73 2dajA5 GLN 58 H 0.08 -0.10 -0.34 -0.55 8.47 7.56 2dajA5 GLN 58 HA -0.22 0.13 0.46 -0.75 4.36 3.98 2dajA5 GLN 58 HB2 0.10 -0.05 0.05 -0.04 2.15 2.21 2dajA5 GLN 58 HB3 0.00 -0.07 0.02 -0.04 2.02 1.93 2dajA5 GLN 58 HG2 0.00 0.06 0.01 -0.04 2.40 2.42 2dajA5 GLN 58 HG3 0.06 -0.00 -0.02 -0.04 2.39 2.38 2dajA5 GLN 58 HE21 0.02 0.00 -0.04 -0.04 6.97 6.91 2dajA5 GLN 58 HE22 -0.00 -0.00 -0.05 -0.04 7.69 7.60 2dajA5 SER 59 H -0.03 -0.11 -0.08 -0.55 8.46 7.69 2dajA5 SER 59 HA -0.04 0.06 0.33 -0.75 4.49 4.08 2dajA5 SER 59 HB2 -0.01 -0.11 0.12 -0.04 3.95 3.91 2dajA5 SER 59 HB3 -0.01 -0.11 0.07 -0.04 3.93 3.84 2dajA5 GLN 60 H -0.03 0.05 0.17 -0.55 8.47 8.11 2dajA5 GLN 60 HA -0.05 0.28 0.83 -0.75 4.36 4.67 2dajA5 GLN 60 HB2 -0.04 -0.05 0.04 -0.04 2.15 2.07 2dajA5 GLN 60 HB3 -0.03 -0.02 0.15 -0.04 2.02 2.08 2dajA5 GLN 60 HG2 -0.11 0.21 -0.42 -0.04 2.40 2.04 2dajA5 GLN 60 HG3 -0.07 -0.05 -0.04 -0.04 2.39 2.19 2dajA5 GLN 60 HE21 -0.09 -0.04 -0.01 -0.04 6.97 6.78 2dajA5 GLN 60 HE22 -0.10 -0.04 -0.01 -0.04 7.69 7.50 2dajA5 GLU 61 H -0.01 -0.06 0.05 -0.55 8.60 8.04 2dajA5 GLU 61 HA 0.00 0.21 0.64 -0.75 4.29 4.39 2dajA5 GLU 61 HB2 0.00 -0.13 0.17 -0.04 2.09 2.08 2dajA5 GLU 61 HB3 0.01 0.09 -0.03 -0.04 1.99 2.01 2dajA5 GLU 61 HG2 0.00 0.10 0.07 -0.04 2.34 2.47 2dajA5 GLU 61 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.26 2dajA5 PRO 62 HA 0.03 0.12 0.53 -0.51 4.44 4.61 2dajA5 PRO 62 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 2dajA5 PRO 62 HB3 0.03 -0.00 0.06 -0.04 2.02 2.07 2dajA5 PRO 62 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 2dajA5 PRO 62 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 2dajA5 PRO 62 HD2 0.01 0.03 0.24 -0.04 3.68 3.93 2dajA5 PRO 62 HD3 0.01 0.32 0.38 -0.04 3.65 4.31 2dajA5 LEU 63 H 0.03 0.73 0.39 -0.55 8.37 8.97 2dajA5 LEU 63 HA 0.02 0.10 0.68 -0.75 4.35 4.40 2dajA5 LEU 63 HB2 0.03 -0.04 -0.02 -0.04 1.64 1.56 2dajA5 LEU 63 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.57 2dajA5 LEU 63 HG 0.04 0.13 -0.06 -0.04 1.64 1.70 2dajA5 LEU 63 HD13 0.04 0.01 -0.38 -0.04 0.93 0.56 2dajA5 LEU 63 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.71 2dajA5 ASP 64 H 0.01 0.18 0.11 -0.55 8.40 8.15 2dajA5 ASP 64 HA 0.01 0.15 0.72 -0.75 4.63 4.77 2dajA5 ASP 64 HB2 0.01 0.06 0.17 -0.04 2.71 2.91 2dajA5 ASP 64 HB3 0.01 -0.16 0.03 -0.04 2.70 2.54 2dajA5 LEU 65 H 0.01 0.26 0.17 -0.55 8.37 8.27 2dajA5 LEU 65 HA 0.01 0.06 0.32 -0.75 4.35 4.00 2dajA5 LEU 65 HB2 0.01 -0.03 0.16 -0.04 1.64 1.74 2dajA5 LEU 65 HB3 0.01 -0.13 0.03 -0.04 1.64 1.51 2dajA5 LEU 65 HG 0.01 0.08 0.12 -0.04 1.64 1.81 2dajA5 LEU 65 HD13 0.01 0.02 0.06 -0.04 0.93 0.98 2dajA5 LEU 65 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 2dajA5 THR 66 H 0.01 0.09 -0.10 -0.55 8.28 7.74 2dajA5 THR 66 HA 0.01 -0.02 0.33 -0.75 4.39 3.96 2dajA5 THR 66 HB 0.01 0.04 0.04 -0.04 4.32 4.36 2dajA5 THR 66 HG23 0.01 0.00 0.05 -0.04 1.22 1.25 2dajA5 LYS 67 H 0.01 0.30 -0.72 -0.55 8.42 7.46 2dajA5 LYS 67 HA 0.01 0.01 0.71 -0.75 4.32 4.30 2dajA5 LYS 67 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 2dajA5 LYS 67 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 2dajA5 LYS 67 HG2 0.01 -0.13 -0.12 -0.04 1.46 1.18 2dajA5 LYS 67 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 2dajA5 LYS 67 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2dajA5 LYS 67 HD3 0.01 0.04 -0.05 -0.04 1.68 1.64 2dajA5 LYS 67 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2dajA5 LYS 67 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 2dajA5 SER 68 H 0.01 0.01 0.26 -0.55 8.46 8.20 2dajA5 SER 68 HA 0.01 0.17 0.91 -0.75 4.49 4.82 2dajA5 SER 68 HB2 0.01 0.36 0.07 -0.04 3.95 4.35 2dajA5 SER 68 HB3 0.02 0.05 0.10 -0.04 3.93 4.06 2dajA5 LEU 69 H -0.01 0.36 0.20 -0.55 8.37 8.37 2dajA5 LEU 69 HA -0.00 0.05 0.47 -0.75 4.35 4.10 2dajA5 LEU 69 HB2 -0.03 -0.01 0.18 -0.04 1.64 1.73 2dajA5 LEU 69 HB3 -0.02 0.12 0.09 -0.04 1.64 1.79 2dajA5 LEU 69 HG -0.01 -0.00 -0.04 -0.04 1.64 1.55 2dajA5 LEU 69 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 2dajA5 LEU 69 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 2dajA5 ASN 70 H -0.04 0.22 -0.13 -0.55 8.53 8.04 2dajA5 ASN 70 HA -0.03 0.12 0.40 -0.75 4.76 4.49 2dajA5 ASN 70 HB2 -0.06 0.08 0.12 -0.04 2.88 2.97 2dajA5 ASN 70 HB3 -0.02 0.03 -0.09 -0.04 2.79 2.66 2dajA5 ASN 70 HD21 -0.27 0.04 -0.10 -0.04 7.03 6.65 2dajA5 ASN 70 HD22 -0.23 -0.01 -0.06 -0.04 7.74 7.40 2dajA5 ASP 71 H -0.00 -0.05 -0.14 -0.55 8.40 7.66 2dajA5 ASP 71 HA 0.00 0.07 0.34 -0.75 4.63 4.29 2dajA5 ASP 71 HB2 0.01 0.03 0.17 -0.04 2.71 2.87 2dajA5 ASP 71 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 2dajA5 LEU 72 H 0.00 0.65 -0.19 -0.55 8.37 8.29 2dajA5 LEU 72 HA 0.01 0.03 0.47 -0.75 4.35 4.10 2dajA5 LEU 72 HB2 0.00 -0.02 0.16 -0.04 1.64 1.75 2dajA5 LEU 72 HB3 0.01 -0.05 0.01 -0.04 1.64 1.56 2dajA5 LEU 72 HG 0.01 -0.04 -0.10 -0.04 1.64 1.47 2dajA5 LEU 72 HD13 0.01 0.03 -0.20 -0.04 0.93 0.72 2dajA5 LEU 72 HD23 0.01 -0.05 -0.00 -0.04 0.89 0.81 2dajA5 GLY 73 H -0.00 0.38 0.16 -0.55 8.43 8.42 2dajA5 GLY 73 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 2dajA5 GLY 73 HA3 -0.00 0.15 0.86 -0.51 4.01 4.50 2dajA5 LEU 74 H 0.00 -0.00 0.16 -0.55 8.37 7.99 2dajA5 LEU 74 HA 0.01 0.17 0.94 -0.75 4.35 4.71 2dajA5 LEU 74 HB2 0.01 0.00 0.07 -0.04 1.64 1.68 2dajA5 LEU 74 HB3 0.02 0.05 0.17 -0.04 1.64 1.84 2dajA5 LEU 74 HG 0.01 -0.02 -0.23 -0.04 1.64 1.36 2dajA5 LEU 74 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 2dajA5 LEU 74 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 2dajA5 ARG 75 H 0.01 0.09 0.24 -0.55 8.46 8.25 2dajA5 ARG 75 HA 0.00 0.23 0.96 -0.75 4.34 4.78 2dajA5 ARG 75 HB2 -0.00 0.02 0.03 -0.04 1.90 1.90 2dajA5 ARG 75 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 2dajA5 ARG 75 HG2 -0.00 -0.04 0.12 -0.04 1.67 1.70 2dajA5 ARG 75 HG3 0.00 0.00 0.36 -0.04 1.67 1.99 2dajA5 ARG 75 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.14 2dajA5 ARG 75 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2dajA5 GLU 76 H 0.02 0.06 0.20 -0.55 8.60 8.33 2dajA5 GLU 76 HA 0.03 0.17 1.14 -0.75 4.29 4.88 2dajA5 GLU 76 HB2 0.04 0.05 0.15 -0.04 2.09 2.29 2dajA5 GLU 76 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 2dajA5 GLU 76 HG2 0.04 0.17 -0.02 -0.04 2.34 2.49 2dajA5 GLU 76 HG3 0.04 -0.04 -0.02 -0.04 2.34 2.28 2dajA5 LEU 77 H 0.06 0.67 0.41 -0.55 8.37 8.96 2dajA5 LEU 77 HA 0.09 0.50 0.76 -0.75 4.35 4.94 2dajA5 LEU 77 HB2 0.06 -0.01 0.04 -0.04 1.64 1.69 2dajA5 LEU 77 HB3 0.05 0.04 -0.10 -0.04 1.64 1.58 2dajA5 LEU 77 HG 0.03 0.06 -0.05 -0.04 1.64 1.64 2dajA5 LEU 77 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.68 2dajA5 LEU 77 HD23 0.02 -0.00 -0.28 -0.04 0.89 0.58 2dajA5 TYR 78 H 0.19 0.51 0.15 -0.55 8.29 8.59 2dajA5 TYR 78 HA 0.09 0.28 1.03 -0.75 4.56 5.21 2dajA5 TYR 78 HB2 0.09 -0.15 -0.34 -0.04 3.06 2.63 2dajA5 TYR 78 HB3 0.06 -0.03 -0.27 -0.04 2.98 2.70 2dajA5 TYR 78 HD2 0.10 -0.08 -0.29 -0.04 7.15 6.83 2dajA5 TYR 78 HE2 0.13 -0.17 -0.15 -0.04 6.85 6.61 2dajA5 ALA 79 H -0.53 0.47 0.22 -0.55 8.40 8.01 2dajA5 ALA 79 HA -0.08 0.50 1.06 -0.75 4.34 5.06 2dajA5 ALA 79 HB3 0.06 -0.01 0.02 -0.04 1.41 1.43 2dajA5 MET 80 H -0.01 0.37 0.21 -0.55 8.47 8.49 2dajA5 MET 80 HA 0.04 0.16 0.92 -0.75 4.52 4.88 2dajA5 MET 80 HB2 0.39 0.04 -0.11 -0.04 2.15 2.42 2dajA5 MET 80 HB3 0.12 -0.07 0.00 -0.04 2.03 2.03 2dajA5 MET 80 HG2 0.09 0.07 -0.31 -0.04 2.63 2.45 2dajA5 MET 80 HG3 0.21 0.03 -0.04 -0.04 2.56 2.72 2dajA5 MET 80 HE3 0.07 0.01 -0.09 -0.04 2.10 2.04 2dajA5 ASP 81 H 0.01 0.16 0.16 -0.55 8.40 8.19 2dajA5 ASP 81 HA -0.15 0.37 0.88 -0.75 4.63 4.97 2dajA5 ASP 81 HB2 -0.02 -0.03 0.23 -0.04 2.71 2.85 2dajA5 ASP 81 HB3 0.04 -0.00 0.04 -0.04 2.70 2.73 2dajA5 VAL 82 H 0.07 0.50 0.10 -0.55 8.24 8.36 2dajA5 VAL 82 HA 0.07 0.16 0.79 -0.75 4.13 4.38 2dajA5 VAL 82 HB 0.05 -0.03 0.07 -0.04 2.12 2.17 2dajA5 VAL 82 HG13 0.04 0.01 -0.18 -0.04 0.97 0.81 2dajA5 VAL 82 HG23 0.07 0.02 -0.03 -0.04 0.95 0.97 2dajA5 ASN 83 H 0.08 0.33 -0.14 -0.55 8.53 8.25 2dajA5 ASN 83 HA -0.07 0.21 0.92 -0.75 4.76 5.06 2dajA5 ASN 83 HB2 0.04 -0.03 -0.03 -0.04 2.88 2.82 2dajA5 ASN 83 HB3 0.00 0.02 0.18 -0.04 2.79 2.95 2dajA5 ASN 83 HD21 -0.04 -0.01 -0.01 -0.04 7.03 6.93 2dajA5 ASN 83 HD22 -0.10 -0.01 -0.05 -0.04 7.74 7.54 2dajA5 ARG 84 H -0.02 0.18 0.04 -0.55 8.46 8.11 2dajA5 ARG 84 HA -0.01 0.24 1.02 -0.75 4.34 4.84 2dajA5 ARG 84 HB2 0.00 -0.02 0.06 -0.04 1.90 1.90 2dajA5 ARG 84 HB3 -0.00 -0.00 -0.04 -0.04 1.80 1.71 2dajA5 ARG 84 HG2 0.00 -0.00 -0.04 -0.04 1.67 1.59 2dajA5 ARG 84 HG3 0.01 0.10 -0.20 -0.04 1.67 1.54 2dajA5 ARG 84 HD2 0.02 -0.08 -0.26 -0.04 3.22 2.86 2dajA5 ARG 84 HD3 0.01 0.02 -0.10 -0.04 3.22 3.11 2dajA5 GLU 85 H -0.02 0.13 0.19 -0.55 8.60 8.35 2dajA5 GLU 85 HA -0.02 0.24 0.90 -0.75 4.29 4.65 2dajA5 GLU 85 HB2 -0.01 -0.01 -0.03 -0.04 2.09 2.00 2dajA5 GLU 85 HB3 -0.01 -0.00 -0.04 -0.04 1.99 1.89 2dajA5 GLU 85 HG2 -0.01 0.16 0.07 -0.04 2.34 2.51 2dajA5 GLU 85 HG3 -0.01 0.01 -0.08 -0.04 2.34 2.23 2dajA5 SER 86 H -0.02 0.02 0.13 -0.55 8.46 8.04 2dajA5 SER 86 HA -0.04 0.26 1.03 -0.75 4.49 4.99 2dajA5 SER 86 HB2 -0.05 0.02 -0.07 -0.04 3.95 3.81 2dajA5 SER 86 HB3 -0.03 -0.05 0.17 -0.04 3.93 3.98 2dajA5 GLY 87 H -0.02 0.04 0.15 -0.55 8.43 8.06 2dajA5 GLY 87 HA2 -0.01 0.06 0.34 -0.51 4.01 3.89 2dajA5 GLY 87 HA3 -0.01 0.27 0.83 -0.51 4.01 4.58 2dajA5 PRO 88 HA -0.01 0.09 0.50 -0.51 4.44 4.52 2dajA5 PRO 88 HB2 -0.00 0.08 0.21 -0.04 2.28 2.53 2dajA5 PRO 88 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2dajA5 PRO 88 HG2 -0.00 0.07 0.04 -0.04 2.03 2.10 2dajA5 PRO 88 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 2dajA5 PRO 88 HD2 -0.00 0.15 0.06 -0.04 3.68 3.85 2dajA5 PRO 88 HD3 -0.01 0.07 0.16 -0.04 3.65 3.83 2dajA5 SER 89 H -0.01 0.60 -0.20 -0.55 8.46 8.31 2dajA5 SER 89 HA -0.01 -0.00 0.27 -0.75 4.49 3.99 2dajA5 SER 89 HB2 -0.01 -0.02 -0.29 -0.04 3.95 3.59 2dajA5 SER 89 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 2dajA5 SER 90 H -0.00 0.19 -0.08 -0.55 8.46 8.02 2dajA5 SER 90 HA -0.00 0.18 0.86 -0.75 4.49 4.77 2dajA5 SER 90 HB2 -0.00 0.05 -0.02 -0.04 3.95 3.93 2dajA5 SER 90 HB3 -0.00 0.03 -0.31 -0.04 3.93 3.61 2dajA5 GLY 91 H -0.00 0.17 -0.01 -0.55 8.43 8.04 2dajA5 GLY 91 HA2 0.00 0.23 0.57 -0.51 4.01 4.30 2dajA5 GLY 91 HA3 -0.00 0.05 0.15 -0.51 4.01 3.70