============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 23 0.900 -13.624 17.477 8.693 -99.200 -91.000 TRP 31 1.040 3.926 2.988 3.590 -99.200 -91.000 TRP6 31 1.020 2.339 4.241 2.374 -99.200 -91.000 TYR 44 0.840 7.601 2.319 0.876 -99.200 -91.000 PHE 56 1.000 -8.364 -6.100 -1.421 -99.200 -91.000 TYR 60 0.840 1.264 7.007 -3.176 -99.200 -91.000 HIS 73 0.900 -18.684 4.492 -2.912 -99.200 -91.000 PHE 74 1.000 -19.441 9.246 3.632 -99.200 -91.000 TYR 78 0.840 -14.589 1.674 0.739 -99.200 -91.000 PHE 85 1.000 7.566 0.615 -6.719 -99.200 -91.000 TYR 93 0.840 -1.235 -6.408 -2.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2db8A1 GLY 1 HA2 -0.01 -0.05 0.18 -0.51 4.01 3.62 2db8A1 GLY 1 HA3 -0.01 -0.01 0.17 -0.51 4.01 3.66 2db8A1 SER 2 H -0.01 0.12 0.14 -0.55 8.46 8.16 2db8A1 SER 2 HA -0.00 0.25 0.93 -0.75 4.49 4.92 2db8A1 SER 2 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 2db8A1 SER 2 HB3 -0.00 -0.13 0.17 -0.04 3.93 3.92 2db8A1 SER 3 H -0.00 0.14 0.11 -0.55 8.46 8.16 2db8A1 SER 3 HA -0.00 0.27 0.84 -0.75 4.49 4.85 2db8A1 SER 3 HB2 -0.00 0.02 0.18 -0.04 3.95 4.10 2db8A1 SER 3 HB3 -0.00 0.04 -0.06 -0.04 3.93 3.87 2db8A1 GLY 4 H -0.00 0.01 -0.14 -0.55 8.43 7.75 2db8A1 GLY 4 HA2 -0.00 0.24 0.93 -0.51 4.01 4.67 2db8A1 GLY 4 HA3 -0.00 -0.03 0.32 -0.51 4.01 3.78 2db8A1 SER 5 H -0.00 0.00 0.09 -0.55 8.46 8.01 2db8A1 SER 5 HA -0.00 0.16 0.64 -0.75 4.49 4.52 2db8A1 SER 5 HB2 -0.01 0.04 0.00 -0.04 3.95 3.95 2db8A1 SER 5 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.92 2db8A1 SER 6 H -0.01 0.20 0.08 -0.55 8.46 8.19 2db8A1 SER 6 HA -0.01 0.14 0.85 -0.75 4.49 4.71 2db8A1 SER 6 HB2 -0.01 0.06 -0.18 -0.04 3.95 3.78 2db8A1 SER 6 HB3 -0.01 -0.00 0.13 -0.04 3.93 4.01 2db8A1 GLY 7 H -0.01 0.16 -0.10 -0.55 8.43 7.93 2db8A1 GLY 7 HA2 -0.01 0.13 0.46 -0.51 4.01 4.08 2db8A1 GLY 7 HA3 -0.01 -0.00 0.33 -0.51 4.01 3.81 2db8A1 PRO 8 HA -0.02 0.04 0.42 -0.51 4.44 4.37 2db8A1 PRO 8 HB2 -0.02 0.12 0.01 -0.04 2.28 2.35 2db8A1 PRO 8 HB3 -0.01 0.00 0.10 -0.04 2.02 2.06 2db8A1 PRO 8 HG2 -0.01 0.07 -0.01 -0.04 2.03 2.03 2db8A1 PRO 8 HG3 -0.01 0.03 0.02 -0.04 2.03 2.03 2db8A1 PRO 8 HD2 -0.01 0.14 0.10 -0.04 3.68 3.87 2db8A1 PRO 8 HD3 -0.01 0.08 0.05 -0.04 3.65 3.73 2db8A1 VAL 9 H -0.02 0.06 0.09 -0.55 8.24 7.82 2db8A1 VAL 9 HA -0.03 -0.05 0.24 -0.75 4.13 3.54 2db8A1 VAL 9 HB -0.04 0.09 -0.22 -0.04 2.12 1.91 2db8A1 VAL 9 HG13 -0.03 0.04 -0.00 -0.04 0.97 0.94 2db8A1 VAL 9 HG23 -0.03 -0.00 -0.05 -0.04 0.95 0.82 2db8A1 PRO 10 HA -0.04 0.13 0.28 -0.51 4.44 4.29 2db8A1 PRO 10 HB2 -0.12 0.09 -0.19 -0.04 2.28 2.01 2db8A1 PRO 10 HB3 -0.11 0.15 -0.24 -0.04 2.02 1.79 2db8A1 PRO 10 HG2 -0.11 0.05 -0.29 -0.04 2.03 1.63 2db8A1 PRO 10 HG3 -0.17 -0.10 -0.29 -0.04 2.03 1.43 2db8A1 PRO 10 HD2 -0.05 0.04 -0.04 -0.04 3.68 3.59 2db8A1 PRO 10 HD3 -0.06 0.08 -0.00 -0.04 3.65 3.62 2db8A1 ALA 11 H -0.01 0.16 0.14 -0.55 8.40 8.14 2db8A1 ALA 11 HA -0.00 -0.01 0.36 -0.75 4.34 3.94 2db8A1 ALA 11 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2db8A1 THR 12 H 0.00 0.03 0.20 -0.55 8.28 7.97 2db8A1 THR 12 HA 0.01 -0.03 0.45 -0.75 4.39 4.06 2db8A1 THR 12 HB 0.01 -0.11 0.12 -0.04 4.32 4.31 2db8A1 THR 12 HG23 0.02 0.08 -0.01 -0.04 1.22 1.27 2db8A1 PRO 13 HA 0.22 0.14 0.33 -0.51 4.44 4.62 2db8A1 PRO 13 HB2 0.16 -0.09 -0.19 -0.04 2.28 2.12 2db8A1 PRO 13 HB3 0.39 0.04 -0.12 -0.04 2.02 2.29 2db8A1 PRO 13 HG2 -0.06 0.15 -0.28 -0.04 2.03 1.79 2db8A1 PRO 13 HG3 -0.09 -0.03 -0.40 -0.04 2.03 1.47 2db8A1 PRO 13 HD2 0.01 0.18 0.27 -0.04 3.68 4.10 2db8A1 PRO 13 HD3 0.04 0.09 0.12 -0.04 3.65 3.87 2db8A1 ILE 14 H 0.21 0.51 0.28 -0.55 8.25 8.70 2db8A1 ILE 14 HA 0.09 0.13 0.93 -0.75 4.18 4.59 2db8A1 ILE 14 HB 0.10 0.06 0.14 -0.04 1.89 2.14 2db8A1 ILE 14 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.44 2db8A1 ILE 14 HG13 0.08 0.06 -0.19 -0.04 1.21 1.12 2db8A1 ILE 14 HG23 0.06 0.01 -0.18 -0.04 0.93 0.78 2db8A1 ILE 14 HD13 0.06 -0.03 -0.14 -0.04 0.88 0.73 2db8A1 LEU 15 H 0.09 0.20 0.13 -0.55 8.37 8.24 2db8A1 LEU 15 HA 0.19 -0.06 0.42 -0.75 4.35 4.15 2db8A1 LEU 15 HB2 0.06 0.07 0.22 -0.04 1.64 1.95 2db8A1 LEU 15 HB3 0.08 -0.02 0.04 -0.04 1.64 1.69 2db8A1 LEU 15 HG 0.07 -0.01 0.01 -0.04 1.64 1.66 2db8A1 LEU 15 HD13 0.03 -0.01 0.02 -0.04 0.93 0.92 2db8A1 LEU 15 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 2db8A1 GLN 16 H 0.13 0.14 0.03 -0.55 8.47 8.23 2db8A1 GLN 16 HA 0.04 0.22 0.79 -0.75 4.36 4.66 2db8A1 GLN 16 HB2 0.03 0.22 0.11 -0.04 2.15 2.47 2db8A1 GLN 16 HB3 0.01 -0.02 0.16 -0.04 2.02 2.13 2db8A1 GLN 16 HG2 0.03 -0.00 -0.05 -0.04 2.40 2.33 2db8A1 GLN 16 HG3 0.05 -0.01 -0.24 -0.04 2.39 2.15 2db8A1 GLN 16 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 2db8A1 GLN 16 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.61 2db8A1 LEU 17 H 0.06 0.12 -0.44 -0.55 8.37 7.56 2db8A1 LEU 17 HA 0.03 -0.07 0.32 -0.75 4.35 3.88 2db8A1 LEU 17 HB2 0.04 -0.03 0.01 -0.04 1.64 1.62 2db8A1 LEU 17 HB3 0.03 0.05 -0.05 -0.04 1.64 1.62 2db8A1 LEU 17 HG 0.03 0.03 -0.12 -0.04 1.64 1.53 2db8A1 LEU 17 HD13 0.01 0.01 -0.42 -0.04 0.93 0.49 2db8A1 LEU 17 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2db8A1 GLU 18 H -0.00 0.01 0.21 -0.55 8.60 8.26 2db8A1 GLU 18 HA -0.01 0.23 0.94 -0.75 4.29 4.70 2db8A1 GLU 18 HB2 -0.02 0.19 0.01 -0.04 2.09 2.23 2db8A1 GLU 18 HB3 -0.03 -0.09 0.09 -0.04 1.99 1.92 2db8A1 GLU 18 HG2 -0.03 -0.02 -0.03 -0.04 2.34 2.22 2db8A1 GLU 18 HG3 -0.02 -0.06 -0.10 -0.04 2.34 2.12 2db8A1 GLU 19 H -0.02 0.07 0.15 -0.55 8.60 8.26 2db8A1 GLU 19 HA -0.03 0.10 0.62 -0.75 4.29 4.23 2db8A1 GLU 19 HB2 -0.04 0.00 0.12 -0.04 2.09 2.13 2db8A1 GLU 19 HB3 -0.04 -0.13 0.30 -0.04 1.99 2.08 2db8A1 GLU 19 HG2 -0.06 0.10 -0.09 -0.04 2.34 2.26 2db8A1 GLU 19 HG3 -0.05 0.03 -0.03 -0.04 2.34 2.25 2db8A1 CYS 20 H -0.01 0.16 0.17 -0.55 8.50 8.26 2db8A1 CYS 20 HA -0.01 0.21 0.86 -0.75 4.58 4.89 2db8A1 CYS 20 HB2 0.01 0.03 -0.04 -0.04 2.97 2.93 2db8A1 CYS 20 HB3 0.00 0.01 -0.26 -0.04 2.97 2.69 2db8A1 CYS 21 H -0.00 0.07 0.13 -0.55 8.50 8.15 2db8A1 CYS 21 HA 0.01 0.20 0.69 -0.75 4.58 4.73 2db8A1 CYS 21 HB2 0.01 0.01 0.12 -0.04 2.97 3.06 2db8A1 CYS 21 HB3 0.00 -0.01 0.26 -0.04 2.97 3.18 2db8A1 THR 22 H -0.01 0.52 0.05 -0.55 8.28 8.29 2db8A1 THR 22 HA -0.04 0.15 0.87 -0.75 4.39 4.61 2db8A1 THR 22 HB -0.24 -0.15 -0.01 -0.04 4.32 3.88 2db8A1 THR 22 HG23 -0.09 0.03 -0.13 -0.04 1.22 0.98 2db8A1 HIS 23 H -0.25 0.07 0.16 -0.55 8.41 7.85 2db8A1 HIS 23 HA 0.03 0.15 0.57 -0.75 4.63 4.62 2db8A1 HIS 23 HB2 0.02 0.03 0.04 -0.04 3.26 3.31 2db8A1 HIS 23 HB3 0.01 0.01 0.10 -0.04 3.20 3.28 2db8A1 HIS 23 HD2 0.01 0.04 0.08 -0.04 6.97 7.05 2db8A1 HIS 23 HE1 0.01 0.01 0.00 -0.04 7.75 7.72 2db8A1 ASN 24 H -0.75 -0.07 0.01 -0.55 8.53 7.17 2db8A1 ASN 24 HA 0.13 0.12 0.42 -0.75 4.76 4.67 2db8A1 ASN 24 HB2 -0.01 -0.06 0.08 -0.04 2.88 2.84 2db8A1 ASN 24 HB3 -0.06 0.02 0.08 -0.04 2.79 2.79 2db8A1 ASN 24 HD21 -0.09 0.02 -0.02 -0.04 7.03 6.90 2db8A1 ASN 24 HD22 -0.14 0.03 -0.05 -0.04 7.74 7.54 2db8A1 ASN 25 H 0.03 0.08 0.06 -0.55 8.53 8.16 2db8A1 ASN 25 HA -0.05 0.31 0.83 -0.75 4.76 5.10 2db8A1 ASN 25 HB2 -0.41 0.18 0.21 -0.04 2.88 2.81 2db8A1 ASN 25 HB3 0.11 0.07 0.05 -0.04 2.79 2.98 2db8A1 ASN 25 HD21 -0.19 0.28 0.08 -0.04 7.03 7.16 2db8A1 ASN 25 HD22 -0.03 -0.04 0.11 -0.04 7.74 7.74 2db8A1 SER 26 H -0.08 0.28 -0.37 -0.55 8.46 7.76 2db8A1 SER 26 HA -0.10 0.34 0.97 -0.75 4.49 4.95 2db8A1 SER 26 HB2 -0.06 0.05 -0.11 -0.04 3.95 3.79 2db8A1 SER 26 HB3 -0.06 -0.10 -0.16 -0.04 3.93 3.58 2db8A1 ALA 27 H -0.09 0.24 0.10 -0.55 8.40 8.10 2db8A1 ALA 27 HA -0.05 0.28 0.87 -0.75 4.34 4.69 2db8A1 ALA 27 HB3 -0.06 0.02 0.04 -0.04 1.41 1.36 2db8A1 THR 28 H -0.04 0.28 0.11 -0.55 8.28 8.08 2db8A1 THR 28 HA -0.04 0.04 0.49 -0.75 4.39 4.13 2db8A1 THR 28 HB -0.05 -0.08 0.10 -0.04 4.32 4.25 2db8A1 THR 28 HG23 -0.08 -0.00 -0.26 -0.04 1.22 0.83 2db8A1 LEU 29 H -0.00 0.72 0.29 -0.55 8.37 8.83 2db8A1 LEU 29 HA 0.09 0.08 0.87 -0.75 4.35 4.64 2db8A1 LEU 29 HB2 0.24 0.20 0.20 -0.04 1.64 2.24 2db8A1 LEU 29 HB3 0.61 -0.09 -0.07 -0.04 1.64 2.05 2db8A1 LEU 29 HG 0.14 -0.02 -0.07 -0.04 1.64 1.64 2db8A1 LEU 29 HD13 0.16 -0.03 -0.08 -0.04 0.93 0.95 2db8A1 LEU 29 HD23 0.05 0.06 -0.42 -0.04 0.89 0.54 2db8A1 SER 30 H 0.03 0.13 -0.08 -0.55 8.46 8.00 2db8A1 SER 30 HA -0.58 0.30 0.88 -0.75 4.49 4.35 2db8A1 SER 30 HB2 -0.24 0.13 0.18 -0.04 3.95 3.98 2db8A1 SER 30 HB3 -0.17 -0.11 -0.14 -0.04 3.93 3.47 2db8A1 TRP 31 H -0.02 0.03 -0.19 -0.55 7.97 7.24 2db8A1 TRP 31 HA -0.01 0.10 0.50 -0.75 4.62 4.45 2db8A1 TRP 31 HB2 0.02 -0.10 -0.08 -0.04 3.23 3.03 2db8A1 TRP 31 HB3 0.01 -0.11 -0.12 -0.04 3.23 2.97 2db8A1 TRP 31 HD1 -0.12 -0.01 -0.31 -0.04 7.22 6.75 2db8A1 TRP 31 HE1 -1.59 0.07 -0.18 -0.04 10.20 8.45 2db8A1 TRP 31 HE3 -0.03 -0.13 -0.23 -0.04 7.59 7.16 2db8A1 TRP 31 HZ2 0.03 0.17 -0.14 -0.04 7.44 7.45 2db8A1 TRP 31 HZ3 -0.08 0.01 -0.13 -0.04 7.13 6.89 2db8A1 TRP 31 HH2 -0.09 -0.04 -0.24 -0.04 7.19 6.78 2db8A1 LYS 32 H 0.29 0.14 0.28 -0.55 8.42 8.58 2db8A1 LYS 32 HA 0.01 0.07 0.53 -0.75 4.32 4.18 2db8A1 LYS 32 HB2 0.00 0.00 0.10 -0.04 1.87 1.94 2db8A1 LYS 32 HB3 -0.02 0.18 -0.21 -0.04 1.79 1.70 2db8A1 LYS 32 HG2 0.05 0.01 -0.07 -0.04 1.46 1.41 2db8A1 LYS 32 HG3 0.07 -0.03 -0.27 -0.04 1.46 1.19 2db8A1 LYS 32 HD2 0.01 0.04 -0.06 -0.04 1.69 1.65 2db8A1 LYS 32 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 2db8A1 LYS 32 HE2 0.03 -0.05 -0.09 -0.04 2.99 2.85 2db8A1 LYS 32 HE3 0.04 0.07 -0.15 -0.04 2.99 2.91 2db8A1 GLN 33 H 0.10 0.13 0.12 -0.55 8.47 8.27 2db8A1 GLN 33 HA 0.16 0.14 0.54 -0.75 4.36 4.44 2db8A1 GLN 33 HB2 0.10 -0.04 0.11 -0.04 2.15 2.28 2db8A1 GLN 33 HB3 0.09 0.12 0.01 -0.04 2.02 2.20 2db8A1 GLN 33 HG2 0.24 0.08 -0.05 -0.04 2.40 2.63 2db8A1 GLN 33 HG3 0.29 -0.06 -0.03 -0.04 2.39 2.55 2db8A1 GLN 33 HE21 0.09 0.12 -0.05 -0.04 6.97 7.09 2db8A1 GLN 33 HE22 0.04 0.04 0.01 -0.04 7.69 7.73 2db8A1 PRO 34 HA 0.04 0.14 0.43 -0.51 4.44 4.55 2db8A1 PRO 34 HB2 0.03 -0.18 0.03 -0.04 2.28 2.12 2db8A1 PRO 34 HB3 0.04 0.10 0.10 -0.04 2.02 2.22 2db8A1 PRO 34 HG2 0.04 -0.12 0.04 -0.04 2.03 1.95 2db8A1 PRO 34 HG3 0.04 0.13 0.02 -0.04 2.03 2.18 2db8A1 PRO 34 HD2 0.08 0.07 0.16 -0.04 3.68 3.95 2db8A1 PRO 34 HD3 0.09 0.35 0.17 -0.04 3.65 4.22 2db8A1 PRO 35 HA 0.02 0.15 0.41 -0.51 4.44 4.51 2db8A1 PRO 35 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 2db8A1 PRO 35 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2db8A1 PRO 35 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 2db8A1 PRO 35 HG3 0.02 0.05 0.07 -0.04 2.03 2.12 2db8A1 PRO 35 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 2db8A1 PRO 35 HD3 0.03 0.19 0.19 -0.04 3.65 4.02 2db8A1 LEU 36 H 0.02 0.01 -0.53 -0.55 8.37 7.33 2db8A1 LEU 36 HA 0.01 0.25 0.75 -0.75 4.35 4.61 2db8A1 LEU 36 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.57 2db8A1 LEU 36 HB3 0.01 0.00 0.10 -0.04 1.64 1.71 2db8A1 LEU 36 HG 0.01 -0.05 -0.17 -0.04 1.64 1.39 2db8A1 LEU 36 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2db8A1 LEU 36 HD23 0.01 0.04 -0.05 -0.04 0.89 0.84 2db8A1 SER 37 H 0.03 0.32 -0.38 -0.55 8.46 7.87 2db8A1 SER 37 HA 0.02 -0.09 0.40 -0.75 4.49 4.06 2db8A1 SER 37 HB2 0.03 0.03 -0.02 -0.04 3.95 3.95 2db8A1 SER 37 HB3 0.04 -0.03 0.11 -0.04 3.93 4.01 2db8A1 THR 38 H 0.01 0.08 0.32 -0.55 8.28 8.14 2db8A1 THR 38 HA 0.01 0.17 0.67 -0.75 4.39 4.48 2db8A1 THR 38 HB 0.00 -0.02 0.03 -0.04 4.32 4.29 2db8A1 THR 38 HG23 0.00 0.05 0.00 -0.04 1.22 1.23 2db8A1 VAL 39 H -0.00 -0.06 0.06 -0.55 8.24 7.69 2db8A1 VAL 39 HA -0.01 0.23 0.80 -0.75 4.13 4.40 2db8A1 VAL 39 HB -0.02 -0.17 0.07 -0.04 2.12 1.96 2db8A1 VAL 39 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.71 2db8A1 VAL 39 HG23 -0.01 -0.03 -0.09 -0.04 0.95 0.78 2db8A1 PRO 40 HA -0.00 0.05 0.39 -0.51 4.44 4.36 2db8A1 PRO 40 HB2 -0.02 0.05 -0.06 -0.04 2.28 2.21 2db8A1 PRO 40 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 2db8A1 PRO 40 HG2 -0.02 -0.02 0.06 -0.04 2.03 2.00 2db8A1 PRO 40 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2db8A1 PRO 40 HD2 -0.02 0.07 0.23 -0.04 3.68 3.92 2db8A1 PRO 40 HD3 -0.01 0.29 0.21 -0.04 3.65 4.11 2db8A1 ALA 41 H -0.02 0.15 0.16 -0.55 8.40 8.14 2db8A1 ALA 41 HA -0.16 0.13 0.82 -0.75 4.34 4.38 2db8A1 ALA 41 HB3 -0.28 0.02 0.01 -0.04 1.41 1.13 2db8A1 ASP 42 H -0.35 0.19 0.21 -0.55 8.40 7.90 2db8A1 ASP 42 HA -0.12 0.20 0.94 -0.75 4.63 4.90 2db8A1 ASP 42 HB2 -0.18 -0.12 0.11 -0.04 2.71 2.48 2db8A1 ASP 42 HB3 -0.38 0.10 0.14 -0.04 2.70 2.51 2db8A1 GLY 43 H -0.68 0.17 0.38 -0.55 8.43 7.75 2db8A1 GLY 43 HA2 0.05 0.13 0.74 -0.51 4.01 4.42 2db8A1 GLY 43 HA3 -0.61 0.05 0.47 -0.51 4.01 3.41 2db8A1 TYR 44 H 0.44 0.34 0.30 -0.55 8.29 8.82 2db8A1 TYR 44 HA 0.13 0.18 1.13 -0.75 4.56 5.25 2db8A1 TYR 44 HB2 0.31 -0.06 -0.03 -0.04 3.06 3.24 2db8A1 TYR 44 HB3 -0.33 0.06 -0.03 -0.04 2.98 2.64 2db8A1 TYR 44 HD2 0.08 -0.04 -0.26 -0.04 7.15 6.88 2db8A1 TYR 44 HE2 0.19 0.04 -0.24 -0.04 6.85 6.79 2db8A1 ILE 45 H 0.12 0.68 0.32 -0.55 8.25 8.83 2db8A1 ILE 45 HA 0.04 0.23 1.20 -0.75 4.18 4.90 2db8A1 ILE 45 HB 0.05 -0.01 0.09 -0.04 1.89 1.97 2db8A1 ILE 45 HG12 -0.26 0.01 -0.03 -0.04 1.49 1.17 2db8A1 ILE 45 HG13 0.02 -0.11 -0.29 -0.04 1.21 0.78 2db8A1 ILE 45 HG23 -0.00 0.04 -0.04 -0.04 0.93 0.88 2db8A1 ILE 45 HD13 -0.29 0.01 -0.09 -0.04 0.88 0.47 2db8A1 LEU 46 H 0.09 0.74 0.45 -0.55 8.37 9.11 2db8A1 LEU 46 HA -0.08 0.19 0.97 -0.75 4.35 4.67 2db8A1 LEU 46 HB2 0.23 -0.04 0.16 -0.04 1.64 1.96 2db8A1 LEU 46 HB3 0.06 0.02 0.01 -0.04 1.64 1.69 2db8A1 LEU 46 HG -0.15 0.00 -0.21 -0.04 1.64 1.24 2db8A1 LEU 46 HD13 0.19 0.00 -0.13 -0.04 0.93 0.94 2db8A1 LEU 46 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.69 2db8A1 GLU 47 H -0.04 0.27 0.30 -0.55 8.60 8.59 2db8A1 GLU 47 HA 0.01 0.35 0.88 -0.75 4.29 4.77 2db8A1 GLU 47 HB2 -0.32 0.05 0.04 -0.04 2.09 1.82 2db8A1 GLU 47 HB3 -0.07 -0.09 -0.10 -0.04 1.99 1.69 2db8A1 GLU 47 HG2 -0.26 -0.03 -0.26 -0.04 2.34 1.75 2db8A1 GLU 47 HG3 -0.02 0.10 -0.28 -0.04 2.34 2.11 2db8A1 LEU 48 H 0.05 0.48 0.26 -0.55 8.37 8.61 2db8A1 LEU 48 HA 0.13 0.26 0.81 -0.75 4.35 4.79 2db8A1 LEU 48 HB2 0.04 0.02 -0.12 -0.04 1.64 1.54 2db8A1 LEU 48 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.58 2db8A1 LEU 48 HG 0.08 0.24 -0.14 -0.04 1.64 1.79 2db8A1 LEU 48 HD13 0.13 -0.06 -0.11 -0.04 0.93 0.84 2db8A1 LEU 48 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.64 2db8A1 ASP 49 H -0.15 0.35 0.27 -0.55 8.40 8.32 2db8A1 ASP 49 HA -0.24 0.22 0.74 -0.75 4.63 4.60 2db8A1 ASP 49 HB2 -1.07 0.13 0.02 -0.04 2.71 1.75 2db8A1 ASP 49 HB3 -0.38 -0.09 0.12 -0.04 2.70 2.32 2db8A1 ASP 50 H -0.14 0.15 0.17 -0.55 8.40 8.03 2db8A1 ASP 50 HA 0.10 0.24 0.62 -0.75 4.63 4.84 2db8A1 ASP 50 HB2 -0.07 0.08 0.19 -0.04 2.71 2.87 2db8A1 ASP 50 HB3 -0.04 0.05 0.14 -0.04 2.70 2.81 2db8A1 GLY 51 H -0.31 0.22 -0.77 -0.55 8.43 7.02 2db8A1 GLY 51 HA2 -0.75 0.19 0.30 -0.51 4.01 3.25 2db8A1 GLY 51 HA3 -0.95 0.11 0.28 -0.51 4.01 2.94 2db8A1 ASN 52 H -0.26 -0.23 -0.43 -0.55 8.53 7.06 2db8A1 ASN 52 HA -0.16 0.30 0.86 -0.75 4.76 5.00 2db8A1 ASN 52 HB2 -0.14 0.14 -0.04 -0.04 2.88 2.80 2db8A1 ASN 52 HB3 -0.15 -0.20 -0.00 -0.04 2.79 2.40 2db8A1 ASN 52 HD21 -0.10 -0.19 -0.22 -0.04 7.03 6.48 2db8A1 ASN 52 HD22 -0.07 0.05 -0.20 -0.04 7.74 7.49 2db8A1 GLY 53 H -0.21 -0.19 0.03 -0.55 8.43 7.51 2db8A1 GLY 53 HA2 -0.14 0.00 0.23 -0.51 4.01 3.60 2db8A1 GLY 53 HA3 -0.09 0.25 0.72 -0.51 4.01 4.38 2db8A1 GLY 54 H -0.19 -0.15 -0.02 -0.55 8.43 7.52 2db8A1 GLY 54 HA2 -0.04 0.29 0.86 -0.51 4.01 4.61 2db8A1 GLY 54 HA3 -0.08 -0.05 0.35 -0.51 4.01 3.72 2db8A1 GLN 55 H -0.06 0.11 0.15 -0.55 8.47 8.11 2db8A1 GLN 55 HA 0.15 0.22 0.83 -0.75 4.36 4.81 2db8A1 GLN 55 HB2 0.01 -0.03 0.05 -0.04 2.15 2.15 2db8A1 GLN 55 HB3 0.08 0.10 0.03 -0.04 2.02 2.18 2db8A1 GLN 55 HG2 0.07 0.06 -0.02 -0.04 2.40 2.47 2db8A1 GLN 55 HG3 0.03 -0.06 -0.12 -0.04 2.39 2.20 2db8A1 GLN 55 HE21 0.03 0.01 -0.03 -0.04 6.97 6.95 2db8A1 GLN 55 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 2db8A1 PHE 56 H 0.40 0.18 0.12 -0.55 8.34 8.49 2db8A1 PHE 56 HA -0.05 0.10 0.68 -0.75 4.62 4.59 2db8A1 PHE 56 HB2 -0.18 0.02 0.03 -0.04 3.15 2.98 2db8A1 PHE 56 HB3 -0.18 0.00 -0.12 -0.04 3.06 2.72 2db8A1 PHE 56 HD2 -0.09 -0.03 -0.11 -0.04 7.28 7.01 2db8A1 PHE 56 HE2 -0.04 0.06 -0.19 -0.04 7.38 7.17 2db8A1 PHE 56 HZ -0.03 -0.01 -0.10 -0.04 7.32 7.13 2db8A1 ARG 57 H 0.02 0.24 0.14 -0.55 8.46 8.31 2db8A1 ARG 57 HA 0.04 0.20 0.93 -0.75 4.34 4.76 2db8A1 ARG 57 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 2db8A1 ARG 57 HB3 0.01 -0.02 -0.07 -0.04 1.80 1.68 2db8A1 ARG 57 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.61 2db8A1 ARG 57 HG3 -0.00 0.04 0.10 -0.04 1.67 1.77 2db8A1 ARG 57 HD2 0.02 -0.13 -0.79 -0.04 3.22 2.28 2db8A1 ARG 57 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 2db8A1 GLU 58 H 0.02 0.11 0.16 -0.55 8.60 8.34 2db8A1 GLU 58 HA 0.02 0.35 0.70 -0.75 4.29 4.61 2db8A1 GLU 58 HB2 -0.00 -0.02 0.14 -0.04 2.09 2.16 2db8A1 GLU 58 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.94 2db8A1 GLU 58 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 2db8A1 GLU 58 HG3 0.03 -0.05 0.03 -0.04 2.34 2.31 2db8A1 VAL 59 H 0.05 0.34 0.24 -0.55 8.24 8.32 2db8A1 VAL 59 HA 0.05 0.22 0.91 -0.75 4.13 4.56 2db8A1 VAL 59 HB 0.07 -0.01 -0.07 -0.04 2.12 2.07 2db8A1 VAL 59 HG13 0.03 0.02 -0.11 -0.04 0.97 0.87 2db8A1 VAL 59 HG23 0.07 -0.01 -0.23 -0.04 0.95 0.74 2db8A1 TYR 60 H 0.13 0.10 0.26 -0.55 8.29 8.24 2db8A1 TYR 60 HA 0.05 0.17 0.57 -0.75 4.56 4.59 2db8A1 TYR 60 HB2 0.07 0.16 0.01 -0.04 3.06 3.26 2db8A1 TYR 60 HB3 0.08 -0.09 -0.16 -0.04 2.98 2.77 2db8A1 TYR 60 HD2 0.11 -0.01 -0.15 -0.04 7.15 7.07 2db8A1 TYR 60 HE2 0.29 0.05 -0.12 -0.04 6.85 7.02 2db8A1 VAL 61 H -0.74 0.24 0.15 -0.55 8.24 7.34 2db8A1 VAL 61 HA -0.31 0.40 0.80 -0.75 4.13 4.26 2db8A1 VAL 61 HB -0.14 0.04 0.07 -0.04 2.12 2.05 2db8A1 VAL 61 HG13 -0.15 -0.02 -0.05 -0.04 0.97 0.71 2db8A1 VAL 61 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.68 2db8A1 GLY 62 H 0.03 0.38 0.27 -0.55 8.43 8.56 2db8A1 GLY 62 HA2 0.07 0.15 0.46 -0.51 4.01 4.19 2db8A1 GLY 62 HA3 0.01 -0.04 0.50 -0.51 4.01 3.97 2db8A1 LYS 63 H 0.17 0.12 0.19 -0.55 8.42 8.35 2db8A1 LYS 63 HA 0.25 0.23 0.97 -0.75 4.32 5.02 2db8A1 LYS 63 HB2 0.10 0.02 0.23 -0.04 1.87 2.17 2db8A1 LYS 63 HB3 0.07 0.20 0.11 -0.04 1.79 2.13 2db8A1 LYS 63 HG2 0.09 -0.10 0.07 -0.04 1.46 1.48 2db8A1 LYS 63 HG3 0.09 -0.01 -0.05 -0.04 1.46 1.45 2db8A1 LYS 63 HD2 0.04 0.07 0.04 -0.04 1.69 1.80 2db8A1 LYS 63 HD3 0.05 -0.02 0.02 -0.04 1.68 1.68 2db8A1 LYS 63 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 2db8A1 LYS 63 HE3 0.05 -0.03 0.01 -0.04 2.99 2.97 2db8A1 GLU 64 H 0.34 -0.04 0.02 -0.55 8.60 8.37 2db8A1 GLU 64 HA 0.04 0.22 0.73 -0.75 4.29 4.53 2db8A1 GLU 64 HB2 0.19 -0.01 -0.04 -0.04 2.09 2.19 2db8A1 GLU 64 HB3 0.01 0.04 0.13 -0.04 1.99 2.13 2db8A1 GLU 64 HG2 0.11 0.08 -0.01 -0.04 2.34 2.47 2db8A1 GLU 64 HG3 0.26 -0.22 0.08 -0.04 2.34 2.42 2db8A1 THR 65 H -0.19 0.17 0.09 -0.55 8.28 7.81 2db8A1 THR 65 HA -0.95 0.19 0.76 -0.75 4.39 3.64 2db8A1 THR 65 HB -0.61 0.09 0.10 -0.04 4.32 3.86 2db8A1 THR 65 HG23 -0.20 -0.02 -0.23 -0.04 1.22 0.73 2db8A1 MET 66 H -0.39 0.05 -0.24 -0.55 8.47 7.34 2db8A1 MET 66 HA -0.55 0.38 0.68 -0.75 4.52 4.28 2db8A1 MET 66 HB2 -0.30 0.17 -0.17 -0.04 2.15 1.81 2db8A1 MET 66 HB3 -0.21 -0.08 0.02 -0.04 2.03 1.72 2db8A1 MET 66 HG2 -0.15 -0.07 -0.20 -0.04 2.63 2.17 2db8A1 MET 66 HG3 -0.20 0.05 -0.10 -0.04 2.56 2.26 2db8A1 MET 66 HE3 -0.08 -0.02 -0.09 -0.04 2.10 1.87 2db8A1 CYS 67 H -0.22 0.63 0.25 -0.55 8.50 8.62 2db8A1 CYS 67 HA -0.19 0.13 0.74 -0.75 4.58 4.51 2db8A1 CYS 67 HB2 -0.75 0.00 -0.23 -0.04 2.97 1.96 2db8A1 CYS 67 HB3 -0.35 -0.03 -0.05 -0.04 2.97 2.50 2db8A1 THR 68 H -0.10 0.23 0.14 -0.55 8.28 8.00 2db8A1 THR 68 HA -0.04 0.32 0.93 -0.75 4.39 4.84 2db8A1 THR 68 HB -0.06 -0.07 -0.19 -0.04 4.32 3.97 2db8A1 THR 68 HG23 -0.05 0.00 -0.18 -0.04 1.22 0.95 2db8A1 VAL 69 H -0.05 0.23 0.07 -0.55 8.24 7.94 2db8A1 VAL 69 HA -0.02 0.20 0.92 -0.75 4.13 4.47 2db8A1 VAL 69 HB -0.02 -0.00 -0.07 -0.04 2.12 1.98 2db8A1 VAL 69 HG13 -0.09 -0.01 -0.02 -0.04 0.97 0.80 2db8A1 VAL 69 HG23 -0.04 0.06 -0.08 -0.04 0.95 0.84 2db8A1 ASP 70 H -0.03 0.21 0.15 -0.55 8.40 8.19 2db8A1 ASP 70 HA -0.06 0.18 0.92 -0.75 4.63 4.92 2db8A1 ASP 70 HB2 -0.02 -0.01 -0.04 -0.04 2.71 2.60 2db8A1 ASP 70 HB3 -0.02 0.01 0.07 -0.04 2.70 2.73 2db8A1 GLY 71 H -0.07 0.15 0.15 -0.55 8.43 8.11 2db8A1 GLY 71 HA2 -0.08 -0.00 0.35 -0.51 4.01 3.77 2db8A1 GLY 71 HA3 -0.06 0.12 0.64 -0.51 4.01 4.20 2db8A1 LEU 72 H -0.22 0.18 0.17 -0.55 8.37 7.95 2db8A1 LEU 72 HA -0.20 0.14 0.90 -0.75 4.35 4.43 2db8A1 LEU 72 HB2 -0.33 0.03 0.05 -0.04 1.64 1.34 2db8A1 LEU 72 HB3 -0.49 0.10 -0.04 -0.04 1.64 1.17 2db8A1 LEU 72 HG -0.21 -0.05 -0.41 -0.04 1.64 0.94 2db8A1 LEU 72 HD13 -0.22 -0.01 -0.13 -0.04 0.93 0.53 2db8A1 LEU 72 HD23 -0.42 -0.00 -0.09 -0.04 0.89 0.33 2db8A1 HIS 73 H 0.22 0.11 0.09 -0.55 8.41 8.28 2db8A1 HIS 73 HA -0.05 -0.00 0.35 -0.75 4.63 4.17 2db8A1 HIS 73 HB2 0.31 0.00 0.01 -0.04 3.26 3.54 2db8A1 HIS 73 HB3 0.11 0.08 0.06 -0.04 3.20 3.40 2db8A1 HIS 73 HD2 0.06 0.01 0.02 -0.04 6.97 7.02 2db8A1 HIS 73 HE1 0.04 -0.01 0.00 -0.04 7.75 7.74 2db8A1 PHE 74 H 0.30 0.06 0.15 -0.55 8.34 8.30 2db8A1 PHE 74 HA 0.10 0.23 0.82 -0.75 4.62 5.02 2db8A1 PHE 74 HB2 0.05 -0.03 0.11 -0.04 3.15 3.24 2db8A1 PHE 74 HB3 0.04 0.07 0.21 -0.04 3.06 3.34 2db8A1 PHE 74 HD2 0.02 0.04 0.03 -0.04 7.28 7.33 2db8A1 PHE 74 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2db8A1 PHE 74 HZ -0.01 -0.08 -0.01 -0.04 7.32 7.18 2db8A1 ASN 75 H 0.25 0.30 -0.20 -0.55 8.53 8.33 2db8A1 ASN 75 HA 0.10 0.12 0.20 -0.75 4.76 4.42 2db8A1 ASN 75 HB2 0.10 -0.14 -0.01 -0.04 2.88 2.79 2db8A1 ASN 75 HB3 0.09 0.10 0.02 -0.04 2.79 2.97 2db8A1 ASN 75 HD21 0.03 -0.02 0.05 -0.04 7.03 7.04 2db8A1 ASN 75 HD22 0.04 0.05 0.20 -0.04 7.74 7.99 2db8A1 SER 76 H 0.11 0.09 -0.54 -0.55 8.46 7.58 2db8A1 SER 76 HA -0.03 0.05 0.67 -0.75 4.49 4.43 2db8A1 SER 76 HB2 0.06 -0.04 -0.22 -0.04 3.95 3.71 2db8A1 SER 76 HB3 -0.22 0.06 -0.03 -0.04 3.93 3.69 2db8A1 THR 77 H -0.07 0.15 0.06 -0.55 8.28 7.86 2db8A1 THR 77 HA 0.02 0.00 0.36 -0.75 4.39 4.02 2db8A1 THR 77 HB -0.08 0.01 -0.03 -0.04 4.32 4.18 2db8A1 THR 77 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 2db8A1 TYR 78 H 0.10 0.13 0.12 -0.55 8.29 8.09 2db8A1 TYR 78 HA -0.05 0.07 0.91 -0.75 4.56 4.73 2db8A1 TYR 78 HB2 -0.02 0.14 0.12 -0.04 3.06 3.26 2db8A1 TYR 78 HB3 -0.02 -0.02 -0.05 -0.04 2.98 2.85 2db8A1 TYR 78 HD2 -0.05 0.09 -0.01 -0.04 7.15 7.14 2db8A1 TYR 78 HE2 -0.04 0.10 -0.00 -0.04 6.85 6.86 2db8A1 ASN 79 H 0.05 0.09 0.13 -0.55 8.53 8.26 2db8A1 ASN 79 HA 0.14 0.35 0.97 -0.75 4.76 5.47 2db8A1 ASN 79 HB2 0.18 -0.10 0.09 -0.04 2.88 3.01 2db8A1 ASN 79 HB3 0.36 0.06 -0.08 -0.04 2.79 3.10 2db8A1 ASN 79 HD21 -0.06 -0.11 -0.15 -0.04 7.03 6.67 2db8A1 ASN 79 HD22 -0.01 0.07 -0.26 -0.04 7.74 7.50 2db8A1 ALA 80 H 0.12 0.66 0.31 -0.55 8.40 8.95 2db8A1 ALA 80 HA 0.16 0.30 1.14 -0.75 4.34 5.18 2db8A1 ALA 80 HB3 0.06 -0.01 0.06 -0.04 1.41 1.47 2db8A1 ARG 81 H -0.02 0.56 0.32 -0.55 8.46 8.77 2db8A1 ARG 81 HA -0.04 0.04 0.55 -0.75 4.34 4.14 2db8A1 ARG 81 HB2 -0.09 -0.03 -0.01 -0.04 1.90 1.73 2db8A1 ARG 81 HB3 -0.18 0.10 -0.26 -0.04 1.80 1.42 2db8A1 ARG 81 HG2 -0.37 -0.03 -0.05 -0.04 1.67 1.18 2db8A1 ARG 81 HG3 -0.76 0.01 -0.15 -0.04 1.67 0.73 2db8A1 ARG 81 HD2 -0.52 0.06 -0.11 -0.04 3.22 2.62 2db8A1 ARG 81 HD3 -0.99 -0.01 -0.20 -0.04 3.22 1.98 2db8A1 VAL 82 H -0.05 0.15 0.17 -0.55 8.24 7.96 2db8A1 VAL 82 HA -0.16 0.35 1.12 -0.75 4.13 4.69 2db8A1 VAL 82 HB -0.37 -0.07 -0.07 -0.04 2.12 1.57 2db8A1 VAL 82 HG13 -0.23 -0.01 -0.12 -0.04 0.97 0.57 2db8A1 VAL 82 HG23 -1.38 0.04 -0.19 -0.04 0.95 -0.62 2db8A1 LYS 83 H -0.10 0.61 0.34 -0.55 8.42 8.71 2db8A1 LYS 83 HA -0.02 0.19 0.77 -0.75 4.32 4.50 2db8A1 LYS 83 HB2 -0.05 0.15 -0.05 -0.04 1.87 1.88 2db8A1 LYS 83 HB3 0.06 -0.02 -0.39 -0.04 1.79 1.40 2db8A1 LYS 83 HG2 0.32 -0.03 -0.13 -0.04 1.46 1.58 2db8A1 LYS 83 HG3 0.07 -0.15 0.03 -0.04 1.46 1.36 2db8A1 LYS 83 HD2 -0.11 0.17 -0.03 -0.04 1.69 1.69 2db8A1 LYS 83 HD3 -0.39 -0.05 -0.07 -0.04 1.68 1.12 2db8A1 LYS 83 HE2 0.12 -0.04 -0.09 -0.04 2.99 2.94 2db8A1 LYS 83 HE3 -0.01 -0.06 -0.10 -0.04 2.99 2.78 2db8A1 ALA 84 H -0.04 0.21 0.17 -0.55 8.40 8.19 2db8A1 ALA 84 HA -0.29 0.21 1.11 -0.75 4.34 4.61 2db8A1 ALA 84 HB3 -0.28 0.02 -0.02 -0.04 1.41 1.10 2db8A1 PHE 85 H -0.36 0.80 0.36 -0.55 8.34 8.59 2db8A1 PHE 85 HA -0.11 0.08 0.83 -0.75 4.62 4.68 2db8A1 PHE 85 HB2 -0.07 0.26 0.18 -0.04 3.15 3.48 2db8A1 PHE 85 HB3 -0.09 -0.07 -0.22 -0.04 3.06 2.65 2db8A1 PHE 85 HD2 -0.06 0.04 -0.33 -0.04 7.28 6.89 2db8A1 PHE 85 HE2 -0.03 -0.01 -0.13 -0.04 7.38 7.17 2db8A1 PHE 85 HZ -0.02 0.01 -0.12 -0.04 7.32 7.14 2db8A1 ASN 86 H 0.03 0.36 0.12 -0.55 8.53 8.50 2db8A1 ASN 86 HA -0.24 0.15 0.63 -0.75 4.76 4.54 2db8A1 ASN 86 HB2 -0.11 -0.04 0.16 -0.04 2.88 2.85 2db8A1 ASN 86 HB3 -0.21 -0.17 -0.02 -0.04 2.79 2.35 2db8A1 ASN 86 HD21 -0.09 0.36 0.09 -0.04 7.03 7.35 2db8A1 ASN 86 HD22 -0.06 0.11 -0.12 -0.04 7.74 7.64 2db8A1 LYS 87 H -0.05 0.15 0.10 -0.55 8.42 8.07 2db8A1 LYS 87 HA 0.02 0.06 0.30 -0.75 4.32 3.95 2db8A1 LYS 87 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 2db8A1 LYS 87 HB3 -0.00 0.05 -0.03 -0.04 1.79 1.77 2db8A1 LYS 87 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 2db8A1 LYS 87 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.44 2db8A1 LYS 87 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 2db8A1 LYS 87 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 2db8A1 LYS 87 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2db8A1 LYS 87 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 2db8A1 THR 88 H -0.02 -0.03 -0.44 -0.55 8.28 7.25 2db8A1 THR 88 HA -0.01 0.04 0.32 -0.75 4.39 3.99 2db8A1 THR 88 HB -0.02 -0.25 -0.09 -0.04 4.32 3.92 2db8A1 THR 88 HG23 -0.02 -0.07 -0.16 -0.04 1.22 0.92 2db8A1 GLY 89 H 0.00 -0.05 -0.15 -0.55 8.43 7.68 2db8A1 GLY 89 HA2 0.01 0.16 0.44 -0.51 4.01 4.12 2db8A1 GLY 89 HA3 -0.01 -0.03 0.41 -0.51 4.01 3.87 2db8A1 VAL 90 H -0.02 0.24 0.18 -0.55 8.24 8.09 2db8A1 VAL 90 HA 0.03 0.10 0.85 -0.75 4.13 4.36 2db8A1 VAL 90 HB -0.08 0.11 -0.05 -0.04 2.12 2.05 2db8A1 VAL 90 HG13 -0.01 0.06 -0.03 -0.04 0.97 0.95 2db8A1 VAL 90 HG23 -0.06 -0.03 -0.11 -0.04 0.95 0.71 2db8A1 SER 91 H -0.04 0.69 0.35 -0.55 8.46 8.92 2db8A1 SER 91 HA -0.07 0.11 0.76 -0.75 4.49 4.54 2db8A1 SER 91 HB2 -0.05 -0.26 0.12 -0.04 3.95 3.72 2db8A1 SER 91 HB3 -0.05 0.02 0.13 -0.04 3.93 3.99 2db8A1 PRO 92 HA -0.28 0.00 0.45 -0.51 4.44 4.10 2db8A1 PRO 92 HB2 -0.07 0.14 0.02 -0.04 2.28 2.32 2db8A1 PRO 92 HB3 -0.10 -0.01 0.12 -0.04 2.02 1.99 2db8A1 PRO 92 HG2 -0.04 0.03 0.12 -0.04 2.03 2.10 2db8A1 PRO 92 HG3 -0.05 0.02 0.11 -0.04 2.03 2.06 2db8A1 PRO 92 HD2 -0.05 0.07 0.26 -0.04 3.68 3.91 2db8A1 PRO 92 HD3 -0.07 0.15 0.24 -0.04 3.65 3.92 2db8A1 TYR 93 H -0.43 0.04 0.13 -0.55 8.29 7.48 2db8A1 TYR 93 HA -0.08 0.06 0.20 -0.75 4.56 3.99 2db8A1 TYR 93 HB2 -0.13 -0.01 0.03 -0.04 3.06 2.91 2db8A1 TYR 93 HB3 -0.13 -0.03 -0.03 -0.04 2.98 2.75 2db8A1 TYR 93 HD2 -0.12 0.00 -0.14 -0.04 7.15 6.85 2db8A1 TYR 93 HE2 -0.06 0.00 -0.10 -0.04 6.85 6.65 2db8A1 SER 94 H 0.07 0.06 0.14 -0.55 8.46 8.19 2db8A1 SER 94 HA 0.02 0.17 0.55 -0.75 4.49 4.48 2db8A1 SER 94 HB2 0.02 -0.08 0.09 -0.04 3.95 3.94 2db8A1 SER 94 HB3 0.03 -0.04 0.26 -0.04 3.93 4.14 2db8A1 LYS 95 H 0.02 0.11 0.16 -0.55 8.42 8.15 2db8A1 LYS 95 HA 0.00 0.03 0.45 -0.75 4.32 4.05 2db8A1 LYS 95 HB2 0.02 -0.01 0.17 -0.04 1.87 2.01 2db8A1 LYS 95 HB3 0.02 0.01 0.12 -0.04 1.79 1.89 2db8A1 LYS 95 HG2 0.01 0.04 -0.00 -0.04 1.46 1.46 2db8A1 LYS 95 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 2db8A1 LYS 95 HD2 0.02 -0.02 0.03 -0.04 1.69 1.67 2db8A1 LYS 95 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 2db8A1 LYS 95 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2db8A1 LYS 95 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 2db8A1 THR 96 H -0.02 0.11 0.20 -0.55 8.28 8.02 2db8A1 THR 96 HA -0.03 0.07 0.33 -0.75 4.39 4.01 2db8A1 THR 96 HB 0.02 -0.03 0.09 -0.04 4.32 4.36 2db8A1 THR 96 HG23 0.07 -0.00 -0.12 -0.04 1.22 1.13 2db8A1 LEU 97 H 0.03 0.50 0.32 -0.55 8.37 8.67 2db8A1 LEU 97 HA 0.04 0.14 0.93 -0.75 4.35 4.70 2db8A1 LEU 97 HB2 0.04 0.06 0.10 -0.04 1.64 1.80 2db8A1 LEU 97 HB3 0.05 -0.00 0.18 -0.04 1.64 1.82 2db8A1 LEU 97 HG 0.05 0.04 -0.46 -0.04 1.64 1.22 2db8A1 LEU 97 HD13 0.04 0.01 -0.02 -0.04 0.93 0.93 2db8A1 LEU 97 HD23 0.05 -0.04 -0.09 -0.04 0.89 0.77 2db8A1 VAL 98 H 0.04 0.20 0.19 -0.55 8.24 8.12 2db8A1 VAL 98 HA 0.07 0.33 0.85 -0.75 4.13 4.63 2db8A1 VAL 98 HB 0.04 -0.01 0.11 -0.04 2.12 2.22 2db8A1 VAL 98 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 2db8A1 VAL 98 HG23 0.04 0.02 -0.07 -0.04 0.95 0.91 2db8A1 LEU 99 H 0.09 0.57 0.27 -0.55 8.37 8.76 2db8A1 LEU 99 HA 0.04 0.20 0.90 -0.75 4.35 4.74 2db8A1 LEU 99 HB2 0.07 -0.03 0.17 -0.04 1.64 1.81 2db8A1 LEU 99 HB3 0.02 0.05 0.02 -0.04 1.64 1.69 2db8A1 LEU 99 HG 0.03 0.06 -0.21 -0.04 1.64 1.47 2db8A1 LEU 99 HD13 0.06 -0.01 -0.22 -0.04 0.93 0.72 2db8A1 LEU 99 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 2db8A1 GLN 100 H 0.04 0.21 -0.11 -0.55 8.47 8.07 2db8A1 GLN 100 HA 0.06 -0.05 0.34 -0.75 4.36 3.96 2db8A1 GLN 100 HB2 0.04 0.01 0.10 -0.04 2.15 2.26 2db8A1 GLN 100 HB3 0.04 0.05 -0.09 -0.04 2.02 1.98 2db8A1 GLN 100 HG2 0.03 0.02 -0.03 -0.04 2.40 2.38 2db8A1 GLN 100 HG3 0.03 -0.03 -0.03 -0.04 2.39 2.32 2db8A1 GLN 100 HE21 0.02 0.00 -0.04 -0.04 6.97 6.92 2db8A1 GLN 100 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 2db8A1 THR 101 H 0.09 0.10 0.16 -0.55 8.28 8.08 2db8A1 THR 101 HA 0.07 0.16 0.72 -0.75 4.39 4.58 2db8A1 THR 101 HB 0.11 0.03 0.10 -0.04 4.32 4.52 2db8A1 THR 101 HG23 0.04 0.11 0.02 -0.04 1.22 1.34 2db8A1 SER 102 H 0.12 0.20 0.16 -0.55 8.46 8.40 2db8A1 SER 102 HA 0.08 0.08 0.58 -0.75 4.49 4.47 2db8A1 SER 102 HB2 0.10 0.06 0.06 -0.04 3.95 4.13 2db8A1 SER 102 HB3 0.06 -0.00 0.08 -0.04 3.93 4.02 2db8A1 GLU 103 H 0.05 0.12 0.15 -0.55 8.60 8.38 2db8A1 GLU 103 HA 0.07 -0.04 0.40 -0.75 4.29 3.97 2db8A1 GLU 103 HB2 0.01 0.06 -0.01 -0.04 2.09 2.10 2db8A1 GLU 103 HB3 0.03 0.01 0.14 -0.04 1.99 2.13 2db8A1 GLU 103 HG2 0.01 -0.06 0.13 -0.04 2.34 2.39 2db8A1 GLU 103 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.26 2db8A1 GLY 104 H 0.01 0.04 0.19 -0.55 8.43 8.13 2db8A1 GLY 104 HA2 -0.47 0.14 0.65 -0.51 4.01 3.82 2db8A1 GLY 104 HA3 -0.97 -0.01 0.36 -0.51 4.01 2.88 2db8A1 SER 105 H -0.21 0.28 0.19 -0.55 8.46 8.17 2db8A1 SER 105 HA -0.11 0.12 0.93 -0.75 4.49 4.68 2db8A1 SER 105 HB2 -0.05 -0.00 0.03 -0.04 3.95 3.89 2db8A1 SER 105 HB3 -0.06 -0.01 -0.17 -0.04 3.93 3.65 2db8A1 GLY 106 H -0.07 0.09 0.10 -0.55 8.43 8.00 2db8A1 GLY 106 HA2 -0.07 0.08 0.37 -0.51 4.01 3.89 2db8A1 GLY 106 HA3 -0.05 0.01 0.28 -0.51 4.01 3.75 2db8A1 PRO 107 HA -0.03 0.03 0.47 -0.51 4.44 4.40 2db8A1 PRO 107 HB2 -0.02 0.06 0.06 -0.04 2.28 2.34 2db8A1 PRO 107 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 2db8A1 PRO 107 HG2 -0.02 0.03 0.17 -0.04 2.03 2.16 2db8A1 PRO 107 HG3 -0.02 0.02 0.11 -0.04 2.03 2.09 2db8A1 PRO 107 HD2 -0.03 0.04 0.20 -0.04 3.68 3.85 2db8A1 PRO 107 HD3 -0.04 0.16 0.20 -0.04 3.65 3.92 2db8A1 SER 108 H -0.02 0.08 0.24 -0.55 8.46 8.21 2db8A1 SER 108 HA -0.02 0.19 0.87 -0.75 4.49 4.79 2db8A1 SER 108 HB2 -0.02 0.04 -0.19 -0.04 3.95 3.74 2db8A1 SER 108 HB3 -0.02 -0.10 0.11 -0.04 3.93 3.88 2db8A1 SER 109 H -0.02 0.04 0.17 -0.55 8.46 8.11 2db8A1 SER 109 HA -0.01 0.04 0.37 -0.75 4.49 4.13 2db8A1 SER 109 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 2db8A1 SER 109 HB3 -0.01 0.02 0.13 -0.04 3.93 4.03 2db8A1 GLY 110 H -0.01 0.06 0.09 -0.55 8.43 8.03 2db8A1 GLY 110 HA2 -0.01 0.06 0.16 -0.51 4.01 3.70 2db8A1 GLY 110 HA3 -0.01 0.20 0.31 -0.51 4.01 4.00