============================================================================= 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 9.883 4.337 -4.193 -99.200 -91.000 HIS 30 0.900 -7.840 -13.828 -1.204 -99.200 -91.000 PHE 46 1.000 8.703 5.211 0.682 -99.200 -91.000 HIS 50 0.900 5.688 9.443 10.815 -99.200 -91.000 TYR 57 0.840 1.985 11.862 -10.156 -99.200 -91.000 TYR 78 0.840 2.485 8.806 -4.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dajA8 GLY 1 HA2 -0.00 -0.06 0.15 -0.51 4.01 3.59 2dajA8 GLY 1 HA3 -0.00 -0.03 0.19 -0.51 4.01 3.65 2dajA8 SER 2 H -0.00 0.18 0.08 -0.55 8.46 8.17 2dajA8 SER 2 HA -0.00 0.18 1.01 -0.75 4.49 4.92 2dajA8 SER 2 HB2 -0.00 0.05 -0.01 -0.04 3.95 3.94 2dajA8 SER 2 HB3 -0.00 0.04 -0.08 -0.04 3.93 3.84 2dajA8 SER 3 H -0.00 0.23 0.11 -0.55 8.46 8.25 2dajA8 SER 3 HA -0.00 0.16 1.02 -0.75 4.49 4.91 2dajA8 SER 3 HB2 -0.00 0.00 -0.05 -0.04 3.95 3.86 2dajA8 SER 3 HB3 -0.00 0.00 0.10 -0.04 3.93 3.99 2dajA8 GLY 4 H -0.00 0.11 0.04 -0.55 8.43 8.03 2dajA8 GLY 4 HA2 0.00 -0.05 0.38 -0.51 4.01 3.83 2dajA8 GLY 4 HA3 0.00 0.22 0.82 -0.51 4.01 4.54 2dajA8 SER 5 H 0.00 0.10 0.16 -0.55 8.46 8.17 2dajA8 SER 5 HA 0.00 0.27 0.98 -0.75 4.49 4.98 2dajA8 SER 5 HB2 -0.00 -0.05 -0.01 -0.04 3.95 3.85 2dajA8 SER 5 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 2dajA8 SER 6 H 0.00 0.18 0.27 -0.55 8.46 8.37 2dajA8 SER 6 HA 0.00 0.20 0.66 -0.75 4.49 4.60 2dajA8 SER 6 HB2 0.00 -0.03 -0.15 -0.04 3.95 3.73 2dajA8 SER 6 HB3 0.00 0.00 -0.01 -0.04 3.93 3.88 2dajA8 GLY 7 H 0.00 0.11 0.08 -0.55 8.43 8.08 2dajA8 GLY 7 HA2 0.01 -0.03 0.39 -0.51 4.01 3.87 2dajA8 GLY 7 HA3 0.01 0.08 0.40 -0.51 4.01 3.99 2dajA8 GLU 8 H 0.01 0.12 -0.05 -0.55 8.60 8.14 2dajA8 GLU 8 HA 0.03 0.04 0.38 -0.75 4.29 3.99 2dajA8 GLU 8 HB2 0.01 -0.05 -0.45 -0.04 2.09 1.57 2dajA8 GLU 8 HB3 0.02 -0.02 -0.07 -0.04 1.99 1.88 2dajA8 GLU 8 HG2 0.04 -0.06 0.14 -0.04 2.34 2.41 2dajA8 GLU 8 HG3 0.02 0.20 0.05 -0.04 2.34 2.57 2dajA8 LYS 9 H 0.04 0.15 0.08 -0.55 8.42 8.13 2dajA8 LYS 9 HA 0.01 0.09 0.63 -0.75 4.32 4.30 2dajA8 LYS 9 HB2 0.02 -0.03 0.09 -0.04 1.87 1.91 2dajA8 LYS 9 HB3 0.03 -0.03 0.17 -0.04 1.79 1.92 2dajA8 LYS 9 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.35 2dajA8 LYS 9 HG3 -0.00 0.18 -0.23 -0.04 1.46 1.37 2dajA8 LYS 9 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 2dajA8 LYS 9 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2dajA8 LYS 9 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2dajA8 LYS 9 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 2dajA8 THR 10 H 0.00 0.17 0.19 -0.55 8.28 8.09 2dajA8 THR 10 HA -0.01 0.15 0.56 -0.75 4.39 4.34 2dajA8 THR 10 HB -0.01 -0.04 -0.39 -0.04 4.32 3.84 2dajA8 THR 10 HG23 0.00 0.03 -0.37 -0.04 1.22 0.84 2dajA8 VAL 11 H -0.02 0.81 0.41 -0.55 8.24 8.89 2dajA8 VAL 11 HA -0.02 0.16 0.90 -0.75 4.13 4.43 2dajA8 VAL 11 HB -0.02 0.01 0.07 -0.04 2.12 2.13 2dajA8 VAL 11 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.81 2dajA8 VAL 11 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.80 2dajA8 ARG 12 H -0.01 0.13 0.14 -0.55 8.46 8.17 2dajA8 ARG 12 HA -0.01 0.26 0.76 -0.75 4.34 4.60 2dajA8 ARG 12 HB2 -0.01 -0.04 0.18 -0.04 1.90 1.99 2dajA8 ARG 12 HB3 -0.00 0.01 -0.00 -0.04 1.80 1.77 2dajA8 ARG 12 HG2 -0.00 0.04 -0.11 -0.04 1.67 1.55 2dajA8 ARG 12 HG3 -0.01 -0.02 -0.09 -0.04 1.67 1.52 2dajA8 ARG 12 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2dajA8 ARG 12 HD3 -0.00 -0.00 -0.06 -0.04 3.22 3.11 2dajA8 VAL 13 H -0.01 0.70 0.40 -0.55 8.24 8.79 2dajA8 VAL 13 HA 0.00 0.32 1.04 -0.75 4.13 4.74 2dajA8 VAL 13 HB -0.00 -0.01 0.03 -0.04 2.12 2.09 2dajA8 VAL 13 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 2dajA8 VAL 13 HG23 -0.01 -0.01 -0.29 -0.04 0.95 0.61 2dajA8 VAL 14 H 0.01 0.40 0.32 -0.55 8.24 8.43 2dajA8 VAL 14 HA 0.01 0.19 0.81 -0.75 4.13 4.39 2dajA8 VAL 14 HB 0.03 -0.05 0.21 -0.04 2.12 2.26 2dajA8 VAL 14 HG13 0.02 -0.04 -0.07 -0.04 0.97 0.84 2dajA8 VAL 14 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.83 2dajA8 ILE 15 H 0.04 0.55 0.30 -0.55 8.25 8.59 2dajA8 ILE 15 HA 0.04 0.21 0.91 -0.75 4.18 4.59 2dajA8 ILE 15 HB 0.02 -0.01 0.12 -0.04 1.89 1.98 2dajA8 ILE 15 HG12 0.00 0.04 -0.51 -0.04 1.49 0.97 2dajA8 ILE 15 HG13 -0.04 -0.01 -0.21 -0.04 1.21 0.91 2dajA8 ILE 15 HG23 -0.08 -0.02 -0.21 -0.04 0.93 0.59 2dajA8 ILE 15 HD13 -0.01 0.04 -0.25 -0.04 0.88 0.61 2dajA8 ASN 16 H 0.11 0.63 0.25 -0.55 8.53 8.98 2dajA8 ASN 16 HA 0.04 0.15 0.86 -0.75 4.76 5.05 2dajA8 ASN 16 HB2 0.33 0.01 0.19 -0.04 2.88 3.37 2dajA8 ASN 16 HB3 0.33 -0.02 -0.00 -0.04 2.79 3.05 2dajA8 ASN 16 HD21 0.11 0.28 0.04 -0.04 7.03 7.42 2dajA8 ASN 16 HD22 0.06 -0.02 -0.04 -0.04 7.74 7.70 2dajA8 PHE 17 H -0.24 0.95 0.47 -0.55 8.34 8.97 2dajA8 PHE 17 HA -0.17 0.13 0.86 -0.75 4.62 4.68 2dajA8 PHE 17 HB2 0.12 -0.01 0.12 -0.04 3.15 3.34 2dajA8 PHE 17 HB3 -0.28 0.00 -0.29 -0.04 3.06 2.46 2dajA8 PHE 17 HD2 0.04 0.06 -0.18 -0.04 7.28 7.17 2dajA8 PHE 17 HE2 -0.02 0.01 -0.13 -0.04 7.38 7.19 2dajA8 PHE 17 HZ -0.04 0.01 -0.08 -0.04 7.32 7.18 2dajA8 LYS 18 H 0.43 0.26 0.20 -0.55 8.42 8.76 2dajA8 LYS 18 HA 0.25 0.08 0.37 -0.75 4.32 4.27 2dajA8 LYS 18 HB2 -0.21 0.09 -0.39 -0.04 1.87 1.31 2dajA8 LYS 18 HB3 -0.01 -0.04 0.21 -0.04 1.79 1.91 2dajA8 LYS 18 HG2 0.21 0.02 0.10 -0.04 1.46 1.75 2dajA8 LYS 18 HG3 0.57 0.03 0.01 -0.04 1.46 2.02 2dajA8 LYS 18 HD2 0.14 -0.02 0.01 -0.04 1.69 1.77 2dajA8 LYS 18 HD3 0.12 -0.00 0.03 -0.04 1.68 1.80 2dajA8 LYS 18 HE2 0.38 0.03 -0.01 -0.04 2.99 3.36 2dajA8 LYS 18 HE3 0.34 0.02 -0.01 -0.04 2.99 3.29 2dajA8 LYS 19 H 0.35 0.00 -0.55 -0.55 8.42 7.68 2dajA8 LYS 19 HA 0.37 0.00 0.18 -0.75 4.32 4.12 2dajA8 LYS 19 HB2 0.17 0.08 -0.35 -0.04 1.87 1.73 2dajA8 LYS 19 HB3 0.17 0.03 0.22 -0.04 1.79 2.17 2dajA8 LYS 19 HG2 0.31 -0.00 0.00 -0.04 1.46 1.73 2dajA8 LYS 19 HG3 0.32 -0.04 -0.05 -0.04 1.46 1.64 2dajA8 LYS 19 HD2 0.16 0.02 0.02 -0.04 1.69 1.84 2dajA8 LYS 19 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 2dajA8 LYS 19 HE2 0.12 -0.01 -0.03 -0.04 2.99 3.03 2dajA8 LYS 19 HE3 0.09 0.01 0.02 -0.04 2.99 3.07 2dajA8 THR 20 H -0.02 0.24 -0.26 -0.55 8.28 7.69 2dajA8 THR 20 HA -0.16 -0.02 0.31 -0.75 4.39 3.77 2dajA8 THR 20 HB -0.06 0.11 0.32 -0.04 4.32 4.65 2dajA8 THR 20 HG23 -0.02 -0.03 -0.33 -0.04 1.22 0.80 2dajA8 GLN 21 H -0.25 0.18 0.15 -0.55 8.47 8.00 2dajA8 GLN 21 HA -0.26 0.10 0.68 -0.75 4.36 4.12 2dajA8 GLN 21 HB2 -1.32 0.04 0.05 -0.04 2.15 0.88 2dajA8 GLN 21 HB3 -0.61 0.02 0.09 -0.04 2.02 1.48 2dajA8 GLN 21 HG2 -0.16 -0.01 -0.02 -0.04 2.40 2.17 2dajA8 GLN 21 HG3 -0.16 0.01 0.06 -0.04 2.39 2.25 2dajA8 GLN 21 HE21 0.00 0.00 0.00 -0.04 6.97 6.93 2dajA8 GLN 21 HE22 0.05 -0.00 0.00 -0.04 7.69 7.70 2dajA8 LYS 22 H -0.22 0.29 0.30 -0.55 8.42 8.23 2dajA8 LYS 22 HA -0.11 0.33 0.84 -0.75 4.32 4.63 2dajA8 LYS 22 HB2 -0.02 -0.07 -0.08 -0.04 1.87 1.66 2dajA8 LYS 22 HB3 -0.06 0.01 -0.11 -0.04 1.79 1.58 2dajA8 LYS 22 HG2 -0.09 0.10 -0.11 -0.04 1.46 1.32 2dajA8 LYS 22 HG3 -0.08 -0.01 0.08 -0.04 1.46 1.40 2dajA8 LYS 22 HD2 -0.02 -0.02 -0.18 -0.04 1.69 1.43 2dajA8 LYS 22 HD3 -0.02 -0.03 -0.09 -0.04 1.68 1.49 2dajA8 LYS 22 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.85 2dajA8 LYS 22 HE3 -0.05 0.04 -0.02 -0.04 2.99 2.92 2dajA8 THR 23 H 0.06 0.33 0.25 -0.55 8.28 8.38 2dajA8 THR 23 HA 0.03 0.09 0.69 -0.75 4.39 4.43 2dajA8 THR 23 HB 0.12 0.07 -0.10 -0.04 4.32 4.38 2dajA8 THR 23 HG23 0.11 0.04 -0.08 -0.04 1.22 1.25 2dajA8 ILE 24 H 0.01 0.17 0.19 -0.55 8.25 8.08 2dajA8 ILE 24 HA 0.01 0.39 1.09 -0.75 4.18 4.91 2dajA8 ILE 24 HB 0.00 -0.04 0.08 -0.04 1.89 1.89 2dajA8 ILE 24 HG12 0.01 0.04 -0.28 -0.04 1.49 1.22 2dajA8 ILE 24 HG13 0.00 -0.07 -0.18 -0.04 1.21 0.93 2dajA8 ILE 24 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.67 2dajA8 ILE 24 HD13 0.00 0.00 -0.14 -0.04 0.88 0.70 2dajA8 VAL 25 H -0.00 0.66 0.39 -0.55 8.24 8.73 2dajA8 VAL 25 HA -0.01 0.14 0.81 -0.75 4.13 4.32 2dajA8 VAL 25 HB -0.02 0.01 0.01 -0.04 2.12 2.08 2dajA8 VAL 25 HG13 -0.02 -0.01 -0.37 -0.04 0.97 0.53 2dajA8 VAL 25 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.75 2dajA8 ARG 26 H -0.01 0.19 0.12 -0.55 8.46 8.20 2dajA8 ARG 26 HA -0.01 0.45 0.97 -0.75 4.34 5.00 2dajA8 ARG 26 HB2 -0.01 -0.03 0.10 -0.04 1.90 1.92 2dajA8 ARG 26 HB3 -0.00 -0.02 0.02 -0.04 1.80 1.75 2dajA8 ARG 26 HG2 -0.01 0.04 -0.25 -0.04 1.67 1.41 2dajA8 ARG 26 HG3 -0.01 0.02 -0.29 -0.04 1.67 1.35 2dajA8 ARG 26 HD2 -0.00 -0.02 -0.09 -0.04 3.22 3.06 2dajA8 ARG 26 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2dajA8 VAL 27 H -0.01 0.55 0.26 -0.55 8.24 8.49 2dajA8 VAL 27 HA -0.00 0.18 0.76 -0.75 4.13 4.31 2dajA8 VAL 27 HB -0.00 -0.04 0.04 -0.04 2.12 2.07 2dajA8 VAL 27 HG13 -0.01 0.06 -0.25 -0.04 0.97 0.73 2dajA8 VAL 27 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.70 2dajA8 SER 28 H 0.00 0.16 0.10 -0.55 8.46 8.17 2dajA8 SER 28 HA -0.01 0.28 0.75 -0.75 4.49 4.75 2dajA8 SER 28 HB2 0.03 0.05 0.09 -0.04 3.95 4.08 2dajA8 SER 28 HB3 0.05 -0.22 0.02 -0.04 3.93 3.74 2dajA8 PRO 29 HA -0.05 0.15 0.49 -0.51 4.44 4.51 2dajA8 PRO 29 HB2 -0.17 -0.02 -0.04 -0.04 2.28 2.00 2dajA8 PRO 29 HB3 -0.09 0.07 0.03 -0.04 2.02 1.99 2dajA8 PRO 29 HG2 -0.37 0.02 0.07 -0.04 2.03 1.71 2dajA8 PRO 29 HG3 -0.13 0.08 0.06 -0.04 2.03 2.00 2dajA8 PRO 29 HD2 -0.16 0.06 0.29 -0.04 3.68 3.83 2dajA8 PRO 29 HD3 -0.07 0.26 0.42 -0.04 3.65 4.22 2dajA8 HIS 30 H -0.14 0.09 -0.11 -0.55 8.41 7.72 2dajA8 HIS 30 HA 0.00 0.03 0.43 -0.75 4.63 4.33 2dajA8 HIS 30 HB2 0.00 -0.05 0.08 -0.04 3.26 3.26 2dajA8 HIS 30 HB3 0.00 0.04 -0.01 -0.04 3.20 3.19 2dajA8 HIS 30 HD2 0.00 0.01 0.05 -0.04 6.97 6.98 2dajA8 HIS 30 HE1 0.00 0.02 -0.01 -0.04 7.75 7.73 2dajA8 ALA 31 H 0.09 -0.02 -0.21 -0.55 8.40 7.71 2dajA8 ALA 31 HA 0.04 0.01 0.33 -0.75 4.34 3.96 2dajA8 ALA 31 HB3 0.03 0.01 -0.01 -0.04 1.41 1.40 2dajA8 SER 32 H 0.02 0.05 0.17 -0.55 8.46 8.15 2dajA8 SER 32 HA 0.02 0.20 0.66 -0.75 4.49 4.62 2dajA8 SER 32 HB2 0.01 -0.28 -0.05 -0.04 3.95 3.59 2dajA8 SER 32 HB3 0.02 0.42 -0.11 -0.04 3.93 4.22 2dajA8 LEU 33 H 0.01 0.54 0.25 -0.55 8.37 8.62 2dajA8 LEU 33 HA 0.01 0.06 0.25 -0.75 4.35 3.91 2dajA8 LEU 33 HB2 0.01 0.05 0.08 -0.04 1.64 1.74 2dajA8 LEU 33 HB3 0.01 0.00 -0.07 -0.04 1.64 1.55 2dajA8 LEU 33 HG 0.01 0.00 0.03 -0.04 1.64 1.65 2dajA8 LEU 33 HD13 0.02 0.04 -0.14 -0.04 0.93 0.81 2dajA8 LEU 33 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 2dajA8 GLN 34 H 0.01 0.20 -0.51 -0.55 8.47 7.62 2dajA8 GLN 34 HA 0.01 0.10 0.34 -0.75 4.36 4.05 2dajA8 GLN 34 HB2 0.01 -0.05 -0.03 -0.04 2.15 2.03 2dajA8 GLN 34 HB3 0.01 -0.00 -0.08 -0.04 2.02 1.91 2dajA8 GLN 34 HG2 0.00 0.02 -0.33 -0.04 2.40 2.06 2dajA8 GLN 34 HG3 0.00 0.03 -0.01 -0.04 2.39 2.37 2dajA8 GLN 34 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 2dajA8 GLN 34 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2dajA8 GLU 35 H 0.01 0.46 -0.21 -0.55 8.60 8.31 2dajA8 GLU 35 HA 0.00 0.17 0.71 -0.75 4.29 4.42 2dajA8 GLU 35 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 2dajA8 GLU 35 HB3 0.01 0.00 0.02 -0.04 1.99 1.98 2dajA8 GLU 35 HG2 0.00 -0.03 -0.08 -0.04 2.34 2.19 2dajA8 GLU 35 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 2dajA8 LEU 36 H 0.00 0.33 -0.24 -0.55 8.37 7.91 2dajA8 LEU 36 HA -0.00 0.08 0.65 -0.75 4.35 4.32 2dajA8 LEU 36 HB2 0.00 0.01 -0.11 -0.04 1.64 1.50 2dajA8 LEU 36 HB3 -0.00 -0.02 -0.00 -0.04 1.64 1.57 2dajA8 LEU 36 HG 0.01 -0.01 -0.32 -0.04 1.64 1.28 2dajA8 LEU 36 HD13 0.00 0.02 -0.18 -0.04 0.93 0.73 2dajA8 LEU 36 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.72 2dajA8 ALA 37 H 0.00 0.16 -0.68 -0.55 8.40 7.33 2dajA8 ALA 37 HA 0.00 0.04 0.40 -0.75 4.34 4.04 2dajA8 ALA 37 HB3 0.00 0.06 0.04 -0.04 1.41 1.47 2dajA8 PRO 38 HA -0.01 0.08 0.48 -0.51 4.44 4.49 2dajA8 PRO 38 HB2 -0.01 0.06 -0.06 -0.04 2.28 2.23 2dajA8 PRO 38 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 2dajA8 PRO 38 HG2 -0.01 0.12 0.08 -0.04 2.03 2.17 2dajA8 PRO 38 HG3 -0.01 0.08 0.06 -0.04 2.03 2.13 2dajA8 PRO 38 HD2 -0.00 0.19 -0.38 -0.04 3.68 3.44 2dajA8 PRO 38 HD3 -0.00 0.25 0.06 -0.04 3.65 3.92 2dajA8 ILE 39 H -0.01 0.28 -0.20 -0.55 8.25 7.76 2dajA8 ILE 39 HA -0.02 0.07 0.29 -0.75 4.18 3.77 2dajA8 ILE 39 HB -0.01 -0.01 0.05 -0.04 1.89 1.87 2dajA8 ILE 39 HG12 -0.01 0.00 0.02 -0.04 1.49 1.47 2dajA8 ILE 39 HG13 -0.01 -0.04 0.02 -0.04 1.21 1.13 2dajA8 ILE 39 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.79 2dajA8 ILE 39 HD13 -0.00 0.01 0.06 -0.04 0.88 0.91 2dajA8 ILE 40 H -0.02 0.18 -0.94 -0.55 8.25 6.92 2dajA8 ILE 40 HA -0.06 0.12 0.57 -0.75 4.18 4.07 2dajA8 ILE 40 HB -0.02 0.21 0.12 -0.04 1.89 2.16 2dajA8 ILE 40 HG12 -0.03 -0.04 -0.16 -0.04 1.49 1.22 2dajA8 ILE 40 HG13 -0.02 -0.09 -0.17 -0.04 1.21 0.88 2dajA8 ILE 40 HG23 -0.07 -0.03 -0.25 -0.04 0.93 0.54 2dajA8 ILE 40 HD13 -0.01 -0.04 -0.14 -0.04 0.88 0.66 2dajA8 CYS 41 H -0.03 0.76 0.05 -0.55 8.50 8.73 2dajA8 CYS 41 HA -0.08 0.01 0.19 -0.75 4.58 3.95 2dajA8 CYS 41 HB2 0.01 0.22 0.09 -0.04 2.97 3.25 2dajA8 CYS 41 HB3 0.05 0.07 -0.33 -0.04 2.97 2.72 2dajA8 SER 42 H -0.03 0.83 -0.22 -0.55 8.46 8.49 2dajA8 SER 42 HA -0.02 0.02 0.35 -0.75 4.49 4.08 2dajA8 SER 42 HB2 -0.03 0.04 -0.01 -0.04 3.95 3.91 2dajA8 SER 42 HB3 -0.02 -0.06 -0.05 -0.04 3.93 3.76 2dajA8 LYS 43 H -0.07 0.27 -0.51 -0.55 8.42 7.56 2dajA8 LYS 43 HA -0.06 -0.01 0.37 -0.75 4.32 3.86 2dajA8 LYS 43 HB2 -0.08 0.13 0.17 -0.04 1.87 2.05 2dajA8 LYS 43 HB3 -0.07 -0.09 0.01 -0.04 1.79 1.60 2dajA8 LYS 43 HG2 -0.04 -0.08 0.07 -0.04 1.46 1.37 2dajA8 LYS 43 HG3 -0.04 0.07 0.12 -0.04 1.46 1.57 2dajA8 LYS 43 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.64 2dajA8 LYS 43 HD3 -0.03 -0.03 0.05 -0.04 1.68 1.63 2dajA8 LYS 43 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 2dajA8 LYS 43 HE3 -0.02 -0.07 0.03 -0.04 2.99 2.89 2dajA8 CYS 44 H -0.22 0.36 -0.65 -0.55 8.50 7.45 2dajA8 CYS 44 HA -0.41 0.15 0.79 -0.75 4.58 4.35 2dajA8 CYS 44 HB2 -0.68 0.03 -0.09 -0.04 2.97 2.19 2dajA8 CYS 44 HB3 -1.71 -0.09 0.04 -0.04 2.97 1.17 2dajA8 GLU 45 H -0.11 0.54 -0.43 -0.55 8.60 8.06 2dajA8 GLU 45 HA -0.01 -0.01 0.37 -0.75 4.29 3.89 2dajA8 GLU 45 HB2 -0.01 0.01 -0.20 -0.04 2.09 1.85 2dajA8 GLU 45 HB3 0.02 -0.08 0.18 -0.04 1.99 2.06 2dajA8 GLU 45 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 2dajA8 GLU 45 HG3 -0.04 0.15 -0.03 -0.04 2.34 2.38 2dajA8 PHE 46 H 0.08 0.77 -0.31 -0.55 8.34 8.32 2dajA8 PHE 46 HA -0.08 0.19 0.74 -0.75 4.62 4.71 2dajA8 PHE 46 HB2 -0.13 -0.01 -0.03 -0.04 3.15 2.95 2dajA8 PHE 46 HB3 -0.08 -0.10 -0.09 -0.04 3.06 2.75 2dajA8 PHE 46 HD2 -0.15 0.12 -0.22 -0.04 7.28 6.99 2dajA8 PHE 46 HE2 -0.15 0.02 0.00 -0.04 7.38 7.20 2dajA8 PHE 46 HZ 0.20 -0.18 0.03 -0.04 7.32 7.33 2dajA8 ASP 47 H -0.05 0.18 0.03 -0.55 8.40 8.01 2dajA8 ASP 47 HA 0.02 0.32 0.95 -0.75 4.63 5.16 2dajA8 ASP 47 HB2 -0.01 0.04 0.11 -0.04 2.71 2.80 2dajA8 ASP 47 HB3 0.06 -0.20 0.00 -0.04 2.70 2.51 2dajA8 PRO 48 HA 0.01 0.12 0.39 -0.51 4.44 4.44 2dajA8 PRO 48 HB2 -0.02 0.06 -0.03 -0.04 2.28 2.26 2dajA8 PRO 48 HB3 0.00 0.03 -0.12 -0.04 2.02 1.88 2dajA8 PRO 48 HG2 -0.02 0.06 -0.04 -0.04 2.03 1.99 2dajA8 PRO 48 HG3 -0.00 0.02 -0.05 -0.04 2.03 1.96 2dajA8 PRO 48 HD2 -0.01 0.09 0.15 -0.04 3.68 3.86 2dajA8 PRO 48 HD3 0.02 0.37 0.05 -0.04 3.65 4.05 2dajA8 LEU 49 H -0.08 -0.00 -0.62 -0.55 8.37 7.13 2dajA8 LEU 49 HA -0.21 0.14 0.41 -0.75 4.35 3.93 2dajA8 LEU 49 HB2 -0.31 -0.05 0.01 -0.04 1.64 1.25 2dajA8 LEU 49 HB3 -0.85 0.02 -0.04 -0.04 1.64 0.72 2dajA8 LEU 49 HG -0.11 -0.02 -0.05 -0.04 1.64 1.42 2dajA8 LEU 49 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 2dajA8 LEU 49 HD23 -0.12 0.01 -0.00 -0.04 0.89 0.74 2dajA8 HIS 50 H -0.04 0.17 -0.26 -0.55 8.41 7.74 2dajA8 HIS 50 HA -0.01 0.28 0.81 -0.75 4.63 4.97 2dajA8 HIS 50 HB2 -0.03 -0.10 0.22 -0.04 3.26 3.32 2dajA8 HIS 50 HB3 -0.01 -0.04 0.06 -0.04 3.20 3.16 2dajA8 HIS 50 HD2 -0.01 0.08 -0.45 -0.04 6.97 6.55 2dajA8 HIS 50 HE1 -0.02 0.05 -0.06 -0.04 7.75 7.68 2dajA8 THR 51 H 0.01 0.34 -0.25 -0.55 8.28 7.83 2dajA8 THR 51 HA 0.04 0.24 1.01 -0.75 4.39 4.94 2dajA8 THR 51 HB 0.03 -0.08 0.04 -0.04 4.32 4.28 2dajA8 THR 51 HG23 0.09 0.01 -0.16 -0.04 1.22 1.12 2dajA8 LEU 52 H 0.05 0.56 0.36 -0.55 8.37 8.79 2dajA8 LEU 52 HA 0.05 0.21 0.95 -0.75 4.35 4.80 2dajA8 LEU 52 HB2 0.07 0.08 0.09 -0.04 1.64 1.84 2dajA8 LEU 52 HB3 0.08 -0.01 -0.05 -0.04 1.64 1.62 2dajA8 LEU 52 HG 0.05 -0.01 -0.13 -0.04 1.64 1.51 2dajA8 LEU 52 HD13 0.05 0.00 -0.06 -0.04 0.93 0.89 2dajA8 LEU 52 HD23 0.04 -0.02 0.08 -0.04 0.89 0.96 2dajA8 LEU 53 H 0.06 0.17 0.14 -0.55 8.37 8.19 2dajA8 LEU 53 HA 0.08 0.47 1.10 -0.75 4.35 5.25 2dajA8 LEU 53 HB2 0.04 -0.06 0.14 -0.04 1.64 1.72 2dajA8 LEU 53 HB3 0.05 0.05 -0.01 -0.04 1.64 1.69 2dajA8 LEU 53 HG 0.03 -0.04 -0.37 -0.04 1.64 1.23 2dajA8 LEU 53 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.76 2dajA8 LEU 53 HD23 0.03 0.07 -0.14 -0.04 0.89 0.81 2dajA8 LEU 54 H 0.18 0.53 0.17 -0.55 8.37 8.71 2dajA8 LEU 54 HA 0.08 0.30 0.84 -0.75 4.35 4.81 2dajA8 LEU 54 HB2 0.21 -0.03 -0.17 -0.04 1.64 1.61 2dajA8 LEU 54 HB3 0.06 0.01 -0.16 -0.04 1.64 1.50 2dajA8 LEU 54 HG 0.12 0.09 -0.22 -0.04 1.64 1.59 2dajA8 LEU 54 HD13 0.06 0.08 -0.55 -0.04 0.93 0.47 2dajA8 LEU 54 HD23 0.23 -0.03 -0.36 -0.04 0.89 0.69 2dajA8 LYS 55 H 0.04 0.34 0.12 -0.55 8.42 8.36 2dajA8 LYS 55 HA 0.05 0.12 0.40 -0.75 4.32 4.13 2dajA8 LYS 55 HB2 0.02 -0.12 0.10 -0.04 1.87 1.82 2dajA8 LYS 55 HB3 0.02 0.02 0.02 -0.04 1.79 1.82 2dajA8 LYS 55 HG2 0.02 0.03 -0.00 -0.04 1.46 1.47 2dajA8 LYS 55 HG3 0.03 0.13 0.02 -0.04 1.46 1.60 2dajA8 LYS 55 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 2dajA8 LYS 55 HD3 0.01 -0.09 0.04 -0.04 1.68 1.59 2dajA8 LYS 55 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2dajA8 LYS 55 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2dajA8 ASP 56 H 0.03 0.26 -0.17 -0.55 8.40 7.98 2dajA8 ASP 56 HA 0.12 0.15 0.21 -0.75 4.63 4.35 2dajA8 ASP 56 HB2 0.04 -0.19 -0.14 -0.04 2.71 2.38 2dajA8 ASP 56 HB3 0.08 -0.03 0.04 -0.04 2.70 2.75 2dajA8 TYR 57 H 0.16 0.15 -0.00 -0.55 8.29 8.04 2dajA8 TYR 57 HA -0.55 0.08 0.25 -0.75 4.56 3.59 2dajA8 TYR 57 HB2 -0.10 -0.00 0.01 -0.04 3.06 2.93 2dajA8 TYR 57 HB3 -0.06 -0.08 0.07 -0.04 2.98 2.87 2dajA8 TYR 57 HD2 -0.13 -0.09 -0.12 -0.04 7.15 6.77 2dajA8 TYR 57 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.70 2dajA8 GLN 58 H 0.07 -0.08 -0.31 -0.55 8.47 7.61 2dajA8 GLN 58 HA -0.33 0.10 0.38 -0.75 4.36 3.74 2dajA8 GLN 58 HB2 0.07 -0.03 0.04 -0.04 2.15 2.19 2dajA8 GLN 58 HB3 -0.01 -0.11 0.04 -0.04 2.02 1.89 2dajA8 GLN 58 HG2 -0.07 0.06 -0.03 -0.04 2.40 2.31 2dajA8 GLN 58 HG3 0.03 -0.00 -0.02 -0.04 2.39 2.35 2dajA8 GLN 58 HE21 -0.05 0.03 -0.15 -0.04 6.97 6.77 2dajA8 GLN 58 HE22 -0.02 -0.01 -0.08 -0.04 7.69 7.54 2dajA8 SER 59 H -0.05 -0.10 -0.12 -0.55 8.46 7.65 2dajA8 SER 59 HA -0.06 0.05 0.31 -0.75 4.49 4.04 2dajA8 SER 59 HB2 -0.01 -0.11 0.04 -0.04 3.95 3.82 2dajA8 SER 59 HB3 -0.02 -0.11 0.16 -0.04 3.93 3.92 2dajA8 GLN 60 H -0.04 0.03 0.16 -0.55 8.47 8.08 2dajA8 GLN 60 HA -0.06 0.26 0.77 -0.75 4.36 4.58 2dajA8 GLN 60 HB2 -0.04 -0.05 0.04 -0.04 2.15 2.05 2dajA8 GLN 60 HB3 -0.04 -0.02 0.16 -0.04 2.02 2.08 2dajA8 GLN 60 HG2 -0.11 0.01 -0.01 -0.04 2.40 2.25 2dajA8 GLN 60 HG3 -0.13 0.26 -0.55 -0.04 2.39 1.93 2dajA8 GLN 60 HE21 -0.14 0.25 -0.01 -0.04 6.97 7.03 2dajA8 GLN 60 HE22 -0.08 -0.08 -0.02 -0.04 7.69 7.47 2dajA8 GLU 61 H -0.01 -0.04 0.09 -0.55 8.60 8.09 2dajA8 GLU 61 HA 0.00 0.25 0.81 -0.75 4.29 4.61 2dajA8 GLU 61 HB2 0.00 -0.13 0.15 -0.04 2.09 2.07 2dajA8 GLU 61 HB3 0.01 0.13 -0.02 -0.04 1.99 2.06 2dajA8 GLU 61 HG2 0.00 0.08 0.07 -0.04 2.34 2.45 2dajA8 GLU 61 HG3 -0.00 -0.03 -0.03 -0.04 2.34 2.23 2dajA8 PRO 62 HA 0.04 0.12 0.52 -0.51 4.44 4.62 2dajA8 PRO 62 HB2 0.03 0.06 -0.01 -0.04 2.28 2.31 2dajA8 PRO 62 HB3 0.03 -0.01 0.07 -0.04 2.02 2.07 2dajA8 PRO 62 HG2 0.02 0.01 0.08 -0.04 2.03 2.09 2dajA8 PRO 62 HG3 0.02 0.05 0.08 -0.04 2.03 2.15 2dajA8 PRO 62 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 2dajA8 PRO 62 HD3 0.01 0.25 0.31 -0.04 3.65 4.19 2dajA8 LEU 63 H 0.04 0.73 0.40 -0.55 8.37 9.00 2dajA8 LEU 63 HA 0.02 0.11 0.73 -0.75 4.35 4.45 2dajA8 LEU 63 HB2 0.04 -0.01 0.01 -0.04 1.64 1.63 2dajA8 LEU 63 HB3 0.03 -0.02 -0.05 -0.04 1.64 1.56 2dajA8 LEU 63 HG 0.05 0.00 -0.23 -0.04 1.64 1.41 2dajA8 LEU 63 HD13 0.05 0.03 -0.36 -0.04 0.93 0.61 2dajA8 LEU 63 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.77 2dajA8 ASP 64 H 0.02 0.18 0.11 -0.55 8.40 8.16 2dajA8 ASP 64 HA 0.02 0.13 0.65 -0.75 4.63 4.67 2dajA8 ASP 64 HB2 0.01 0.06 0.18 -0.04 2.71 2.92 2dajA8 ASP 64 HB3 0.01 -0.16 0.04 -0.04 2.70 2.55 2dajA8 LEU 65 H 0.01 0.26 0.20 -0.55 8.37 8.30 2dajA8 LEU 65 HA 0.01 0.06 0.36 -0.75 4.35 4.03 2dajA8 LEU 65 HB2 0.01 -0.01 0.14 -0.04 1.64 1.73 2dajA8 LEU 65 HB3 0.01 -0.11 -0.01 -0.04 1.64 1.50 2dajA8 LEU 65 HG 0.02 0.08 0.13 -0.04 1.64 1.83 2dajA8 LEU 65 HD13 0.01 0.03 0.03 -0.04 0.93 0.96 2dajA8 LEU 65 HD23 0.02 0.00 -0.12 -0.04 0.89 0.75 2dajA8 THR 66 H 0.01 0.09 -0.06 -0.55 8.28 7.77 2dajA8 THR 66 HA 0.01 0.01 0.33 -0.75 4.39 3.99 2dajA8 THR 66 HB 0.01 0.02 0.10 -0.04 4.32 4.40 2dajA8 THR 66 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 2dajA8 LYS 67 H 0.01 0.15 -0.87 -0.55 8.42 7.16 2dajA8 LYS 67 HA 0.01 0.05 0.71 -0.75 4.32 4.34 2dajA8 LYS 67 HB2 0.01 0.15 0.12 -0.04 1.87 2.11 2dajA8 LYS 67 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 2dajA8 LYS 67 HG2 0.01 -0.12 -0.17 -0.04 1.46 1.14 2dajA8 LYS 67 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 2dajA8 LYS 67 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 2dajA8 LYS 67 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 2dajA8 LYS 67 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 2dajA8 LYS 67 HE3 0.01 -0.03 -0.12 -0.04 2.99 2.81 2dajA8 SER 68 H 0.02 0.04 0.25 -0.55 8.46 8.22 2dajA8 SER 68 HA 0.02 0.17 0.85 -0.75 4.49 4.78 2dajA8 SER 68 HB2 0.02 0.06 0.24 -0.04 3.95 4.23 2dajA8 SER 68 HB3 0.03 0.32 0.01 -0.04 3.93 4.25 2dajA8 LEU 69 H -0.00 0.50 0.25 -0.55 8.37 8.57 2dajA8 LEU 69 HA 0.00 0.05 0.44 -0.75 4.35 4.09 2dajA8 LEU 69 HB2 -0.03 0.04 0.20 -0.04 1.64 1.81 2dajA8 LEU 69 HB3 -0.02 0.02 0.02 -0.04 1.64 1.62 2dajA8 LEU 69 HG -0.01 0.00 -0.03 -0.04 1.64 1.56 2dajA8 LEU 69 HD13 0.00 0.02 0.03 -0.04 0.93 0.95 2dajA8 LEU 69 HD23 0.00 0.03 0.02 -0.04 0.89 0.91 2dajA8 ASN 70 H -0.01 0.25 -0.21 -0.55 8.53 8.01 2dajA8 ASN 70 HA -0.02 0.10 0.36 -0.75 4.76 4.45 2dajA8 ASN 70 HB2 0.02 -0.03 -0.00 -0.04 2.88 2.83 2dajA8 ASN 70 HB3 0.01 0.04 -0.03 -0.04 2.79 2.76 2dajA8 ASN 70 HD21 -0.05 0.04 -0.04 -0.04 7.03 6.94 2dajA8 ASN 70 HD22 -0.26 -0.04 -0.08 -0.04 7.74 7.32 2dajA8 ASP 71 H 0.01 -0.02 -0.22 -0.55 8.40 7.62 2dajA8 ASP 71 HA 0.01 0.07 0.37 -0.75 4.63 4.34 2dajA8 ASP 71 HB2 0.02 -0.17 0.22 -0.04 2.71 2.73 2dajA8 ASP 71 HB3 0.01 0.06 0.09 -0.04 2.70 2.82 2dajA8 LEU 72 H 0.01 0.75 -0.04 -0.55 8.37 8.55 2dajA8 LEU 72 HA 0.01 0.02 0.43 -0.75 4.35 4.06 2dajA8 LEU 72 HB2 0.01 -0.01 0.11 -0.04 1.64 1.70 2dajA8 LEU 72 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 2dajA8 LEU 72 HG 0.01 -0.05 -0.07 -0.04 1.64 1.50 2dajA8 LEU 72 HD13 0.02 0.00 -0.17 -0.04 0.93 0.73 2dajA8 LEU 72 HD23 0.01 -0.05 0.04 -0.04 0.89 0.85 2dajA8 GLY 73 H 0.00 0.66 -0.01 -0.55 8.43 8.54 2dajA8 GLY 73 HA2 -0.00 0.03 0.29 -0.51 4.01 3.82 2dajA8 GLY 73 HA3 0.00 0.11 0.59 -0.51 4.01 4.20 2dajA8 LEU 74 H 0.01 0.12 0.05 -0.55 8.37 8.00 2dajA8 LEU 74 HA 0.01 0.16 1.02 -0.75 4.35 4.78 2dajA8 LEU 74 HB2 0.02 -0.02 0.13 -0.04 1.64 1.73 2dajA8 LEU 74 HB3 0.02 0.15 0.15 -0.04 1.64 1.92 2dajA8 LEU 74 HG 0.01 0.01 -0.43 -0.04 1.64 1.19 2dajA8 LEU 74 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2dajA8 LEU 74 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 2dajA8 ARG 75 H 0.01 0.20 0.13 -0.55 8.46 8.25 2dajA8 ARG 75 HA 0.00 0.14 0.63 -0.75 4.34 4.36 2dajA8 ARG 75 HB2 0.00 -0.01 0.13 -0.04 1.90 1.98 2dajA8 ARG 75 HB3 0.00 0.03 0.21 -0.04 1.80 2.00 2dajA8 ARG 75 HG2 -0.01 -0.02 -0.10 -0.04 1.67 1.50 2dajA8 ARG 75 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.63 2dajA8 ARG 75 HD2 -0.01 0.14 0.15 -0.04 3.22 3.46 2dajA8 ARG 75 HD3 -0.01 -0.09 -0.04 -0.04 3.22 3.04 2dajA8 GLU 76 H 0.02 0.15 -0.38 -0.55 8.60 7.84 2dajA8 GLU 76 HA 0.03 0.11 0.84 -0.75 4.29 4.52 2dajA8 GLU 76 HB2 0.03 -0.06 -0.01 -0.04 2.09 2.02 2dajA8 GLU 76 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 2dajA8 GLU 76 HG2 0.03 -0.04 0.03 -0.04 2.34 2.31 2dajA8 GLU 76 HG3 0.02 0.21 0.14 -0.04 2.34 2.67 2dajA8 LEU 77 H 0.07 0.32 0.24 -0.55 8.37 8.45 2dajA8 LEU 77 HA 0.09 0.41 0.48 -0.75 4.35 4.57 2dajA8 LEU 77 HB2 0.07 -0.04 0.05 -0.04 1.64 1.69 2dajA8 LEU 77 HB3 0.05 0.10 -0.05 -0.04 1.64 1.70 2dajA8 LEU 77 HG 0.04 0.13 -0.06 -0.04 1.64 1.71 2dajA8 LEU 77 HD13 0.03 -0.02 -0.21 -0.04 0.93 0.68 2dajA8 LEU 77 HD23 0.02 0.01 -0.24 -0.04 0.89 0.63 2dajA8 TYR 78 H 0.19 0.50 0.16 -0.55 8.29 8.60 2dajA8 TYR 78 HA 0.10 0.25 1.01 -0.75 4.56 5.16 2dajA8 TYR 78 HB2 0.10 -0.14 -0.31 -0.04 3.06 2.66 2dajA8 TYR 78 HB3 0.07 -0.06 -0.23 -0.04 2.98 2.72 2dajA8 TYR 78 HD2 0.11 -0.11 -0.30 -0.04 7.15 6.80 2dajA8 TYR 78 HE2 0.13 -0.18 -0.18 -0.04 6.85 6.58 2dajA8 ALA 79 H -0.55 0.60 0.24 -0.55 8.40 8.15 2dajA8 ALA 79 HA -0.05 0.48 1.06 -0.75 4.34 5.09 2dajA8 ALA 79 HB3 0.07 -0.01 0.00 -0.04 1.41 1.43 2dajA8 MET 80 H 0.04 0.41 0.19 -0.55 8.47 8.57 2dajA8 MET 80 HA 0.11 0.18 0.94 -0.75 4.52 4.99 2dajA8 MET 80 HB2 0.44 0.03 -0.13 -0.04 2.15 2.44 2dajA8 MET 80 HB3 0.16 -0.08 -0.00 -0.04 2.03 2.07 2dajA8 MET 80 HG2 0.16 0.02 -0.17 -0.04 2.63 2.60 2dajA8 MET 80 HG3 0.32 0.05 -0.07 -0.04 2.56 2.81 2dajA8 MET 80 HE3 0.09 0.01 -0.11 -0.04 2.10 2.05 2dajA8 ASP 81 H 0.05 0.21 0.12 -0.55 8.40 8.23 2dajA8 ASP 81 HA -0.00 0.34 1.00 -0.75 4.63 5.22 2dajA8 ASP 81 HB2 -0.16 -0.02 0.09 -0.04 2.71 2.58 2dajA8 ASP 81 HB3 -0.05 0.01 0.22 -0.04 2.70 2.84 2dajA8 VAL 82 H 0.04 0.26 0.06 -0.55 8.24 8.06 2dajA8 VAL 82 HA 0.02 0.14 0.49 -0.75 4.13 4.02 2dajA8 VAL 82 HB 0.03 0.02 -0.05 -0.04 2.12 2.08 2dajA8 VAL 82 HG13 0.05 0.01 -0.12 -0.04 0.97 0.86 2dajA8 VAL 82 HG23 0.06 -0.01 -0.07 -0.04 0.95 0.89 2dajA8 ASN 83 H 0.02 0.12 -0.03 -0.55 8.53 8.10 2dajA8 ASN 83 HA -0.23 -0.02 0.22 -0.75 4.76 3.98 2dajA8 ASN 83 HB2 -0.16 -0.01 -0.11 -0.04 2.88 2.56 2dajA8 ASN 83 HB3 -0.09 0.16 -0.13 -0.04 2.79 2.69 2dajA8 ASN 83 HD21 -0.11 0.02 -0.00 -0.04 7.03 6.90 2dajA8 ASN 83 HD22 -0.13 0.00 -0.01 -0.04 7.74 7.57 2dajA8 ARG 84 H 0.03 0.08 -0.20 -0.55 8.46 7.82 2dajA8 ARG 84 HA -0.01 0.24 0.71 -0.75 4.34 4.52 2dajA8 ARG 84 HB2 0.04 -0.03 0.11 -0.04 1.90 1.98 2dajA8 ARG 84 HB3 0.02 0.01 0.15 -0.04 1.80 1.94 2dajA8 ARG 84 HG2 0.01 0.14 -0.12 -0.04 1.67 1.65 2dajA8 ARG 84 HG3 0.02 -0.05 -0.08 -0.04 1.67 1.52 2dajA8 ARG 84 HD2 0.01 -0.01 0.00 -0.04 3.22 3.19 2dajA8 ARG 84 HD3 0.01 0.02 -0.01 -0.04 3.22 3.19 2dajA8 GLU 85 H -0.04 0.39 -0.07 -0.55 8.60 8.33 2dajA8 GLU 85 HA -0.03 0.02 0.36 -0.75 4.29 3.89 2dajA8 GLU 85 HB2 0.00 -0.04 -0.33 -0.04 2.09 1.68 2dajA8 GLU 85 HB3 0.01 0.06 0.30 -0.04 1.99 2.32 2dajA8 GLU 85 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.32 2dajA8 GLU 85 HG3 -0.00 -0.02 -0.01 -0.04 2.34 2.27 2dajA8 SER 86 H 0.05 0.80 0.26 -0.55 8.46 9.03 2dajA8 SER 86 HA 0.19 0.03 0.29 -0.75 4.49 4.26 2dajA8 SER 86 HB2 0.04 0.14 -0.21 -0.04 3.95 3.88 2dajA8 SER 86 HB3 0.05 -0.02 -0.16 -0.04 3.93 3.76 2dajA8 GLY 87 H 0.15 0.16 0.04 -0.55 8.43 8.24 2dajA8 GLY 87 HA2 0.03 0.25 0.96 -0.51 4.01 4.73 2dajA8 GLY 87 HA3 -0.11 0.07 0.27 -0.51 4.01 3.74 2dajA8 PRO 88 HA -0.00 0.03 0.57 -0.51 4.44 4.53 2dajA8 PRO 88 HB2 -0.00 0.08 -0.01 -0.04 2.28 2.30 2dajA8 PRO 88 HB3 0.00 -0.00 0.07 -0.04 2.02 2.06 2dajA8 PRO 88 HG2 0.00 0.02 0.08 -0.04 2.03 2.10 2dajA8 PRO 88 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2dajA8 PRO 88 HD2 0.00 0.10 0.25 -0.04 3.68 4.00 2dajA8 PRO 88 HD3 0.02 0.25 0.13 -0.04 3.65 4.01 2dajA8 SER 89 H -0.01 0.09 0.20 -0.55 8.46 8.20 2dajA8 SER 89 HA -0.02 0.25 0.89 -0.75 4.49 4.85 2dajA8 SER 89 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 2dajA8 SER 89 HB3 -0.01 -0.02 -0.04 -0.04 3.93 3.81 2dajA8 SER 90 H -0.01 0.26 0.09 -0.55 8.46 8.25 2dajA8 SER 90 HA -0.00 0.10 0.78 -0.75 4.49 4.61 2dajA8 SER 90 HB2 -0.01 0.03 -0.19 -0.04 3.95 3.74 2dajA8 SER 90 HB3 -0.00 0.01 0.04 -0.04 3.93 3.93 2dajA8 GLY 91 H -0.00 0.12 0.01 -0.55 8.43 8.01 2dajA8 GLY 91 HA2 -0.00 0.08 0.16 -0.51 4.01 3.73 2dajA8 GLY 91 HA3 -0.00 0.20 0.50 -0.51 4.01 4.20