============================================================================= 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 -19.260 11.858 10.049 -99.200 -91.000 TRP 31 1.040 3.750 3.258 3.408 -99.200 -91.000 TRP6 31 1.020 2.081 4.498 2.294 -99.200 -91.000 TYR 44 0.840 7.515 2.196 0.843 -99.200 -91.000 PHE 56 1.000 -8.212 -5.926 -1.439 -99.200 -91.000 TYR 60 0.840 1.215 6.889 -3.370 -99.200 -91.000 HIS 73 0.900 -18.972 3.799 -3.111 -99.200 -91.000 PHE 74 1.000 -22.417 8.254 1.534 -99.200 -91.000 TYR 78 0.840 -14.305 1.612 0.654 -99.200 -91.000 PHE 85 1.000 7.583 -0.234 -6.525 -99.200 -91.000 TYR 93 0.840 -0.822 -6.538 -2.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2db8A8 GLY 1 HA2 -0.00 -0.10 0.21 -0.51 4.01 3.61 2db8A8 GLY 1 HA3 -0.00 0.00 0.11 -0.51 4.01 3.61 2db8A8 SER 2 H -0.00 0.08 0.10 -0.55 8.46 8.09 2db8A8 SER 2 HA -0.00 0.14 0.63 -0.75 4.49 4.50 2db8A8 SER 2 HB2 -0.00 -0.10 0.09 -0.04 3.95 3.90 2db8A8 SER 2 HB3 -0.00 0.06 0.10 -0.04 3.93 4.05 2db8A8 SER 3 H -0.00 0.17 0.09 -0.55 8.46 8.17 2db8A8 SER 3 HA -0.00 0.23 0.82 -0.75 4.49 4.79 2db8A8 SER 3 HB2 -0.00 0.06 -0.01 -0.04 3.95 3.96 2db8A8 SER 3 HB3 -0.00 0.01 0.08 -0.04 3.93 3.97 2db8A8 GLY 4 H -0.00 -0.04 -0.29 -0.55 8.43 7.55 2db8A8 GLY 4 HA2 -0.00 0.05 0.25 -0.51 4.01 3.80 2db8A8 GLY 4 HA3 -0.00 0.25 0.93 -0.51 4.01 4.68 2db8A8 SER 5 H -0.00 0.02 0.08 -0.55 8.46 8.01 2db8A8 SER 5 HA -0.00 0.03 0.42 -0.75 4.49 4.18 2db8A8 SER 5 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.93 2db8A8 SER 5 HB3 -0.00 0.03 0.05 -0.04 3.93 3.97 2db8A8 SER 6 H -0.00 0.07 0.13 -0.55 8.46 8.11 2db8A8 SER 6 HA -0.00 0.14 0.51 -0.75 4.49 4.38 2db8A8 SER 6 HB2 -0.00 0.04 0.12 -0.04 3.95 4.06 2db8A8 SER 6 HB3 -0.01 -0.09 0.22 -0.04 3.93 4.01 2db8A8 GLY 7 H -0.01 0.12 0.07 -0.55 8.43 8.07 2db8A8 GLY 7 HA2 -0.01 0.16 0.55 -0.51 4.01 4.21 2db8A8 GLY 7 HA3 -0.01 0.04 0.27 -0.51 4.01 3.80 2db8A8 PRO 8 HA -0.01 0.04 0.37 -0.51 4.44 4.33 2db8A8 PRO 8 HB2 -0.01 0.07 0.08 -0.04 2.28 2.38 2db8A8 PRO 8 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.05 2db8A8 PRO 8 HG2 -0.01 0.10 -0.07 -0.04 2.03 2.01 2db8A8 PRO 8 HG3 -0.01 0.02 0.01 -0.04 2.03 2.02 2db8A8 PRO 8 HD2 -0.01 0.16 0.14 -0.04 3.68 3.93 2db8A8 PRO 8 HD3 -0.01 0.11 0.04 -0.04 3.65 3.75 2db8A8 VAL 9 H -0.02 0.06 0.08 -0.55 8.24 7.81 2db8A8 VAL 9 HA -0.03 -0.00 0.34 -0.75 4.13 3.68 2db8A8 VAL 9 HB -0.03 0.08 -0.22 -0.04 2.12 1.91 2db8A8 VAL 9 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.90 2db8A8 VAL 9 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 2db8A8 PRO 10 HA -0.03 0.17 0.24 -0.51 4.44 4.30 2db8A8 PRO 10 HB2 -0.10 0.07 -0.20 -0.04 2.28 2.02 2db8A8 PRO 10 HB3 -0.10 0.25 -0.03 -0.04 2.02 2.11 2db8A8 PRO 10 HG2 -0.11 0.01 -0.25 -0.04 2.03 1.64 2db8A8 PRO 10 HG3 -0.17 -0.11 -0.20 -0.04 2.03 1.50 2db8A8 PRO 10 HD2 -0.05 0.03 -0.04 -0.04 3.68 3.58 2db8A8 PRO 10 HD3 -0.06 0.09 0.03 -0.04 3.65 3.67 2db8A8 ALA 11 H 0.00 0.23 0.13 -0.55 8.40 8.22 2db8A8 ALA 11 HA 0.01 -0.05 0.34 -0.75 4.34 3.88 2db8A8 ALA 11 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 2db8A8 THR 12 H 0.01 0.01 0.17 -0.55 8.28 7.92 2db8A8 THR 12 HA 0.01 0.01 0.41 -0.75 4.39 4.06 2db8A8 THR 12 HB 0.02 -0.13 0.11 -0.04 4.32 4.28 2db8A8 THR 12 HG23 0.02 0.03 -0.17 -0.04 1.22 1.07 2db8A8 PRO 13 HA 0.20 0.14 0.39 -0.51 4.44 4.66 2db8A8 PRO 13 HB2 0.16 -0.08 -0.24 -0.04 2.28 2.07 2db8A8 PRO 13 HB3 0.38 0.04 -0.14 -0.04 2.02 2.26 2db8A8 PRO 13 HG2 -0.02 0.26 -0.17 -0.04 2.03 2.05 2db8A8 PRO 13 HG3 0.05 -0.04 -0.44 -0.04 2.03 1.56 2db8A8 PRO 13 HD2 0.01 0.15 0.25 -0.04 3.68 4.04 2db8A8 PRO 13 HD3 0.08 0.11 0.11 -0.04 3.65 3.91 2db8A8 ILE 14 H 0.14 0.75 0.30 -0.55 8.25 8.89 2db8A8 ILE 14 HA 0.08 0.07 0.70 -0.75 4.18 4.27 2db8A8 ILE 14 HB 0.08 0.01 0.14 -0.04 1.89 2.07 2db8A8 ILE 14 HG12 0.05 -0.04 -0.03 -0.04 1.49 1.44 2db8A8 ILE 14 HG13 0.07 0.11 0.01 -0.04 1.21 1.36 2db8A8 ILE 14 HG23 0.05 0.00 -0.14 -0.04 0.93 0.80 2db8A8 ILE 14 HD13 0.05 -0.01 -0.16 -0.04 0.88 0.71 2db8A8 LEU 15 H 0.09 0.22 0.16 -0.55 8.37 8.30 2db8A8 LEU 15 HA 0.20 -0.07 0.34 -0.75 4.35 4.06 2db8A8 LEU 15 HB2 0.07 0.05 0.22 -0.04 1.64 1.95 2db8A8 LEU 15 HB3 0.09 -0.02 0.07 -0.04 1.64 1.75 2db8A8 LEU 15 HG 0.07 0.10 0.09 -0.04 1.64 1.86 2db8A8 LEU 15 HD13 0.05 0.02 -0.00 -0.04 0.93 0.96 2db8A8 LEU 15 HD23 0.13 -0.04 -0.04 -0.04 0.89 0.90 2db8A8 GLN 16 H 0.13 0.17 0.18 -0.55 8.47 8.41 2db8A8 GLN 16 HA 0.05 0.17 0.91 -0.75 4.36 4.73 2db8A8 GLN 16 HB2 0.03 0.08 0.24 -0.04 2.15 2.45 2db8A8 GLN 16 HB3 0.02 0.01 0.19 -0.04 2.02 2.19 2db8A8 GLN 16 HG2 0.06 0.01 -0.43 -0.04 2.40 2.00 2db8A8 GLN 16 HG3 0.03 -0.04 -0.03 -0.04 2.39 2.32 2db8A8 GLN 16 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 2db8A8 GLN 16 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.63 2db8A8 LEU 17 H 0.06 0.10 -0.23 -0.55 8.37 7.76 2db8A8 LEU 17 HA 0.01 -0.18 0.36 -0.75 4.35 3.79 2db8A8 LEU 17 HB2 0.03 0.18 0.27 -0.04 1.64 2.08 2db8A8 LEU 17 HB3 0.07 -0.09 0.14 -0.04 1.64 1.71 2db8A8 LEU 17 HG 0.03 -0.00 -0.16 -0.04 1.64 1.47 2db8A8 LEU 17 HD13 0.02 -0.05 -0.30 -0.04 0.93 0.55 2db8A8 LEU 17 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 2db8A8 GLU 18 H -0.01 -0.03 0.13 -0.55 8.60 8.15 2db8A8 GLU 18 HA -0.01 0.28 0.92 -0.75 4.29 4.73 2db8A8 GLU 18 HB2 -0.04 0.03 -0.04 -0.04 2.09 2.01 2db8A8 GLU 18 HB3 -0.02 -0.10 0.04 -0.04 1.99 1.87 2db8A8 GLU 18 HG2 -0.03 -0.05 -0.05 -0.04 2.34 2.18 2db8A8 GLU 18 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.23 2db8A8 GLU 19 H -0.01 -0.09 0.16 -0.55 8.60 8.12 2db8A8 GLU 19 HA -0.00 -0.01 0.37 -0.75 4.29 3.89 2db8A8 GLU 19 HB2 0.00 -0.02 0.18 -0.04 2.09 2.21 2db8A8 GLU 19 HB3 0.00 0.19 0.08 -0.04 1.99 2.22 2db8A8 GLU 19 HG2 -0.01 -0.06 0.12 -0.04 2.34 2.35 2db8A8 GLU 19 HG3 -0.01 -0.10 0.14 -0.04 2.34 2.33 2db8A8 CYS 20 H 0.01 0.03 0.18 -0.55 8.50 8.17 2db8A8 CYS 20 HA 0.01 0.29 0.86 -0.75 4.58 4.99 2db8A8 CYS 20 HB2 0.01 -0.05 0.07 -0.04 2.97 2.96 2db8A8 CYS 20 HB3 0.01 -0.11 0.12 -0.04 2.97 2.96 2db8A8 CYS 21 H 0.02 0.15 0.07 -0.55 8.50 8.19 2db8A8 CYS 21 HA 0.02 0.24 0.60 -0.75 4.58 4.68 2db8A8 CYS 21 HB2 0.02 -0.03 0.16 -0.04 2.97 3.07 2db8A8 CYS 21 HB3 0.02 0.01 0.19 -0.04 2.97 3.15 2db8A8 THR 22 H 0.02 0.29 -0.72 -0.55 8.28 7.32 2db8A8 THR 22 HA 0.04 0.18 0.84 -0.75 4.39 4.70 2db8A8 THR 22 HB 0.05 -0.04 0.07 -0.04 4.32 4.37 2db8A8 THR 22 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 2db8A8 HIS 23 H 0.13 0.09 0.11 -0.55 8.41 8.19 2db8A8 HIS 23 HA 0.01 -0.03 0.38 -0.75 4.63 4.24 2db8A8 HIS 23 HB2 0.00 0.00 0.16 -0.04 3.26 3.39 2db8A8 HIS 23 HB3 -0.00 0.01 0.14 -0.04 3.20 3.30 2db8A8 HIS 23 HD2 0.00 -0.00 0.01 -0.04 6.97 6.93 2db8A8 HIS 23 HE1 -0.05 0.06 -0.04 -0.04 7.75 7.68 2db8A8 ASN 24 H -0.22 0.16 0.32 -0.55 8.53 8.25 2db8A8 ASN 24 HA -0.01 0.03 0.61 -0.75 4.76 4.64 2db8A8 ASN 24 HB2 -0.00 0.14 -0.30 -0.04 2.88 2.68 2db8A8 ASN 24 HB3 -0.03 0.07 -0.02 -0.04 2.79 2.77 2db8A8 ASN 24 HD21 -0.01 0.01 0.07 -0.04 7.03 7.06 2db8A8 ASN 24 HD22 -0.01 -0.10 0.09 -0.04 7.74 7.68 2db8A8 ASN 25 H -0.03 0.06 0.23 -0.55 8.53 8.24 2db8A8 ASN 25 HA -0.04 0.26 0.97 -0.75 4.76 5.19 2db8A8 ASN 25 HB2 0.00 0.01 0.13 -0.04 2.88 2.98 2db8A8 ASN 25 HB3 -0.03 0.01 0.02 -0.04 2.79 2.76 2db8A8 ASN 25 HD21 0.00 -0.03 0.00 -0.04 7.03 6.97 2db8A8 ASN 25 HD22 -0.00 0.02 0.01 -0.04 7.74 7.72 2db8A8 SER 26 H -0.03 -0.07 0.20 -0.55 8.46 8.02 2db8A8 SER 26 HA -0.05 0.23 0.94 -0.75 4.49 4.86 2db8A8 SER 26 HB2 -0.02 -0.07 0.08 -0.04 3.95 3.91 2db8A8 SER 26 HB3 -0.02 0.13 -0.01 -0.04 3.93 3.99 2db8A8 ALA 27 H -0.05 0.32 0.17 -0.55 8.40 8.30 2db8A8 ALA 27 HA -0.02 0.18 0.89 -0.75 4.34 4.64 2db8A8 ALA 27 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.33 2db8A8 THR 28 H -0.00 0.20 0.14 -0.55 8.28 8.07 2db8A8 THR 28 HA -0.01 0.14 0.80 -0.75 4.39 4.57 2db8A8 THR 28 HB -0.01 -0.13 0.15 -0.04 4.32 4.29 2db8A8 THR 28 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.98 2db8A8 LEU 29 H 0.03 0.63 0.26 -0.55 8.37 8.74 2db8A8 LEU 29 HA 0.12 0.10 0.95 -0.75 4.35 4.76 2db8A8 LEU 29 HB2 0.29 0.21 0.17 -0.04 1.64 2.27 2db8A8 LEU 29 HB3 0.65 -0.05 -0.06 -0.04 1.64 2.14 2db8A8 LEU 29 HG 0.16 -0.02 -0.11 -0.04 1.64 1.63 2db8A8 LEU 29 HD13 0.19 -0.01 -0.09 -0.04 0.93 0.98 2db8A8 LEU 29 HD23 0.08 0.04 -0.46 -0.04 0.89 0.52 2db8A8 SER 30 H 0.06 0.10 -0.06 -0.55 8.46 8.01 2db8A8 SER 30 HA -0.50 0.44 1.04 -0.75 4.49 4.71 2db8A8 SER 30 HB2 -0.20 0.06 0.07 -0.04 3.95 3.84 2db8A8 SER 30 HB3 -0.15 -0.14 -0.15 -0.04 3.93 3.45 2db8A8 TRP 31 H -0.06 0.09 -0.11 -0.55 7.97 7.34 2db8A8 TRP 31 HA -0.03 -0.10 0.48 -0.75 4.62 4.22 2db8A8 TRP 31 HB2 -0.02 0.04 -0.27 -0.04 3.23 2.93 2db8A8 TRP 31 HB3 -0.01 -0.12 -0.11 -0.04 3.23 2.95 2db8A8 TRP 31 HD1 -0.35 0.02 -0.34 -0.04 7.22 6.50 2db8A8 TRP 31 HE1 -1.30 0.11 -0.13 -0.04 10.20 8.83 2db8A8 TRP 31 HE3 -0.03 -0.15 -0.21 -0.04 7.59 7.16 2db8A8 TRP 31 HZ2 0.08 0.23 -0.28 -0.04 7.44 7.43 2db8A8 TRP 31 HZ3 -0.08 -0.01 -0.15 -0.04 7.13 6.85 2db8A8 TRP 31 HH2 -0.21 -0.06 -0.34 -0.04 7.19 6.54 2db8A8 LYS 32 H 0.15 0.46 0.29 -0.55 8.42 8.77 2db8A8 LYS 32 HA -0.06 0.16 0.86 -0.75 4.32 4.53 2db8A8 LYS 32 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.91 2db8A8 LYS 32 HB3 -0.04 0.10 -0.07 -0.04 1.79 1.73 2db8A8 LYS 32 HG2 0.03 0.03 0.06 -0.04 1.46 1.54 2db8A8 LYS 32 HG3 0.05 -0.05 -0.27 -0.04 1.46 1.14 2db8A8 LYS 32 HD2 0.00 0.02 -0.00 -0.04 1.69 1.66 2db8A8 LYS 32 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2db8A8 LYS 32 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.86 2db8A8 LYS 32 HE3 0.03 0.07 -0.17 -0.04 2.99 2.88 2db8A8 GLN 33 H 0.03 0.12 0.14 -0.55 8.47 8.22 2db8A8 GLN 33 HA 0.12 0.16 0.69 -0.75 4.36 4.57 2db8A8 GLN 33 HB2 0.06 -0.04 0.10 -0.04 2.15 2.22 2db8A8 GLN 33 HB3 0.07 0.10 0.04 -0.04 2.02 2.19 2db8A8 GLN 33 HG2 0.20 -0.07 -0.14 -0.04 2.40 2.34 2db8A8 GLN 33 HG3 0.14 -0.02 -0.02 -0.04 2.39 2.45 2db8A8 GLN 33 HE21 0.13 -0.09 -0.02 -0.04 6.97 6.94 2db8A8 GLN 33 HE22 0.08 0.05 -0.09 -0.04 7.69 7.69 2db8A8 PRO 34 HA 0.03 0.12 0.43 -0.51 4.44 4.52 2db8A8 PRO 34 HB2 0.03 -0.14 0.00 -0.04 2.28 2.12 2db8A8 PRO 34 HB3 0.04 0.08 0.10 -0.04 2.02 2.20 2db8A8 PRO 34 HG2 0.04 -0.10 0.02 -0.04 2.03 1.95 2db8A8 PRO 34 HG3 0.04 0.08 0.01 -0.04 2.03 2.12 2db8A8 PRO 34 HD2 0.07 0.09 0.17 -0.04 3.68 3.97 2db8A8 PRO 34 HD3 0.08 0.32 0.15 -0.04 3.65 4.16 2db8A8 PRO 35 HA 0.01 0.16 0.46 -0.51 4.44 4.56 2db8A8 PRO 35 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 2db8A8 PRO 35 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 2db8A8 PRO 35 HG2 0.01 -0.04 0.13 -0.04 2.03 2.09 2db8A8 PRO 35 HG3 0.01 0.08 0.10 -0.04 2.03 2.17 2db8A8 PRO 35 HD2 0.02 0.07 0.23 -0.04 3.68 3.97 2db8A8 PRO 35 HD3 0.02 0.20 0.20 -0.04 3.65 4.04 2db8A8 LEU 36 H 0.02 0.12 -0.05 -0.55 8.37 7.91 2db8A8 LEU 36 HA 0.01 0.18 0.47 -0.75 4.35 4.26 2db8A8 LEU 36 HB2 0.01 0.00 0.09 -0.04 1.64 1.70 2db8A8 LEU 36 HB3 0.01 0.02 0.06 -0.04 1.64 1.69 2db8A8 LEU 36 HG 0.01 -0.02 0.06 -0.04 1.64 1.65 2db8A8 LEU 36 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.75 2db8A8 LEU 36 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2db8A8 SER 37 H 0.02 0.11 -1.07 -0.55 8.46 6.98 2db8A8 SER 37 HA 0.02 -0.11 0.28 -0.75 4.49 3.92 2db8A8 SER 37 HB2 0.03 -0.00 -0.03 -0.04 3.95 3.91 2db8A8 SER 37 HB3 0.04 0.13 0.03 -0.04 3.93 4.08 2db8A8 THR 38 H 0.01 0.03 0.28 -0.55 8.28 8.05 2db8A8 THR 38 HA 0.01 0.16 0.67 -0.75 4.39 4.47 2db8A8 THR 38 HB 0.00 -0.03 0.11 -0.04 4.32 4.36 2db8A8 THR 38 HG23 0.01 0.03 0.04 -0.04 1.22 1.25 2db8A8 VAL 39 H 0.01 -0.03 -0.04 -0.55 8.24 7.63 2db8A8 VAL 39 HA -0.00 0.26 0.92 -0.75 4.13 4.56 2db8A8 VAL 39 HB -0.01 -0.17 0.08 -0.04 2.12 1.98 2db8A8 VAL 39 HG13 -0.02 0.04 -0.27 -0.04 0.97 0.68 2db8A8 VAL 39 HG23 -0.00 -0.04 -0.18 -0.04 0.95 0.68 2db8A8 PRO 40 HA 0.01 0.07 0.37 -0.51 4.44 4.38 2db8A8 PRO 40 HB2 -0.01 0.08 -0.03 -0.04 2.28 2.27 2db8A8 PRO 40 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 2db8A8 PRO 40 HG2 -0.02 -0.01 -0.03 -0.04 2.03 1.93 2db8A8 PRO 40 HG3 -0.01 0.05 0.03 -0.04 2.03 2.05 2db8A8 PRO 40 HD2 -0.01 0.09 0.19 -0.04 3.68 3.90 2db8A8 PRO 40 HD3 -0.00 0.24 0.08 -0.04 3.65 3.92 2db8A8 ALA 41 H 0.01 0.16 0.15 -0.55 8.40 8.17 2db8A8 ALA 41 HA -0.15 0.14 0.87 -0.75 4.34 4.44 2db8A8 ALA 41 HB3 -0.21 0.03 -0.03 -0.04 1.41 1.16 2db8A8 ASP 42 H -0.35 0.14 0.18 -0.55 8.40 7.83 2db8A8 ASP 42 HA -0.12 0.20 0.97 -0.75 4.63 4.92 2db8A8 ASP 42 HB2 -0.29 -0.00 0.33 -0.04 2.71 2.71 2db8A8 ASP 42 HB3 -0.20 0.02 0.07 -0.04 2.70 2.54 2db8A8 GLY 43 H -0.76 0.23 0.41 -0.55 8.43 7.76 2db8A8 GLY 43 HA2 -0.13 0.16 0.89 -0.51 4.01 4.41 2db8A8 GLY 43 HA3 -0.72 0.02 0.43 -0.51 4.01 3.24 2db8A8 TYR 44 H 0.21 0.51 0.26 -0.55 8.29 8.72 2db8A8 TYR 44 HA 0.04 0.22 1.03 -0.75 4.56 5.11 2db8A8 TYR 44 HB2 0.32 -0.02 -0.09 -0.04 3.06 3.23 2db8A8 TYR 44 HB3 -0.29 0.01 -0.08 -0.04 2.98 2.57 2db8A8 TYR 44 HD2 0.05 -0.03 -0.31 -0.04 7.15 6.81 2db8A8 TYR 44 HE2 0.13 0.05 -0.23 -0.04 6.85 6.77 2db8A8 ILE 45 H 0.11 0.54 0.26 -0.55 8.25 8.62 2db8A8 ILE 45 HA 0.04 0.20 1.15 -0.75 4.18 4.81 2db8A8 ILE 45 HB -0.02 -0.00 0.11 -0.04 1.89 1.94 2db8A8 ILE 45 HG12 -0.13 0.00 -0.01 -0.04 1.49 1.31 2db8A8 ILE 45 HG13 0.23 -0.10 -0.29 -0.04 1.21 1.01 2db8A8 ILE 45 HG23 -0.02 0.03 -0.01 -0.04 0.93 0.89 2db8A8 ILE 45 HD13 -0.61 0.01 -0.07 -0.04 0.88 0.17 2db8A8 LEU 46 H 0.11 0.57 0.32 -0.55 8.37 8.82 2db8A8 LEU 46 HA -0.03 0.19 0.84 -0.75 4.35 4.60 2db8A8 LEU 46 HB2 0.28 -0.04 0.11 -0.04 1.64 1.95 2db8A8 LEU 46 HB3 0.10 -0.00 -0.03 -0.04 1.64 1.67 2db8A8 LEU 46 HG -0.22 0.03 -0.23 -0.04 1.64 1.17 2db8A8 LEU 46 HD13 0.19 0.00 -0.16 -0.04 0.93 0.91 2db8A8 LEU 46 HD23 -0.13 0.01 -0.10 -0.04 0.89 0.62 2db8A8 GLU 47 H 0.07 0.22 0.21 -0.55 8.60 8.55 2db8A8 GLU 47 HA 0.11 0.29 0.78 -0.75 4.29 4.71 2db8A8 GLU 47 HB2 -0.00 0.06 0.04 -0.04 2.09 2.14 2db8A8 GLU 47 HB3 0.10 -0.08 -0.15 -0.04 1.99 1.82 2db8A8 GLU 47 HG2 0.17 -0.02 -0.22 -0.04 2.34 2.23 2db8A8 GLU 47 HG3 0.10 0.06 -0.27 -0.04 2.34 2.20 2db8A8 LEU 48 H 0.14 0.54 0.32 -0.55 8.37 8.82 2db8A8 LEU 48 HA 0.29 0.28 0.94 -0.75 4.35 5.10 2db8A8 LEU 48 HB2 0.14 -0.02 -0.08 -0.04 1.64 1.64 2db8A8 LEU 48 HB3 0.12 0.01 0.04 -0.04 1.64 1.76 2db8A8 LEU 48 HG 0.23 0.25 0.01 -0.04 1.64 2.08 2db8A8 LEU 48 HD13 0.23 -0.07 -0.08 -0.04 0.93 0.97 2db8A8 LEU 48 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 2db8A8 ASP 49 H -0.07 0.26 0.27 -0.55 8.40 8.30 2db8A8 ASP 49 HA -0.22 0.26 0.81 -0.75 4.63 4.73 2db8A8 ASP 49 HB2 -0.45 -0.09 0.21 -0.04 2.71 2.33 2db8A8 ASP 49 HB3 -1.11 0.12 0.00 -0.04 2.70 1.67 2db8A8 ASP 50 H -0.19 0.14 0.17 -0.55 8.40 7.97 2db8A8 ASP 50 HA 0.02 0.27 0.77 -0.75 4.63 4.94 2db8A8 ASP 50 HB2 -0.08 -0.06 0.18 -0.04 2.71 2.72 2db8A8 ASP 50 HB3 0.01 0.07 0.22 -0.04 2.70 2.96 2db8A8 GLY 51 H -0.71 0.16 -0.54 -0.55 8.43 6.80 2db8A8 GLY 51 HA2 -0.97 0.22 0.36 -0.51 4.01 3.10 2db8A8 GLY 51 HA3 -0.88 0.09 0.28 -0.51 4.01 2.98 2db8A8 ASN 52 H -0.29 -0.24 -0.51 -0.55 8.53 6.94 2db8A8 ASN 52 HA -0.16 0.29 0.85 -0.75 4.76 4.99 2db8A8 ASN 52 HB2 -0.15 -0.19 -0.00 -0.04 2.88 2.50 2db8A8 ASN 52 HB3 -0.11 0.02 -0.04 -0.04 2.79 2.62 2db8A8 ASN 52 HD21 -0.10 -0.01 0.06 -0.04 7.03 6.95 2db8A8 ASN 52 HD22 -0.10 0.00 0.00 -0.04 7.74 7.61 2db8A8 GLY 53 H -0.26 -0.17 -0.01 -0.55 8.43 7.45 2db8A8 GLY 53 HA2 -0.17 -0.00 0.19 -0.51 4.01 3.52 2db8A8 GLY 53 HA3 -0.11 0.21 0.55 -0.51 4.01 4.15 2db8A8 GLY 54 H -0.24 -0.14 -0.07 -0.55 8.43 7.43 2db8A8 GLY 54 HA2 -0.08 0.29 0.88 -0.51 4.01 4.59 2db8A8 GLY 54 HA3 -0.11 -0.05 0.32 -0.51 4.01 3.66 2db8A8 GLN 55 H -0.13 0.08 0.15 -0.55 8.47 8.02 2db8A8 GLN 55 HA 0.08 0.25 0.87 -0.75 4.36 4.81 2db8A8 GLN 55 HB2 0.05 0.07 0.11 -0.04 2.15 2.34 2db8A8 GLN 55 HB3 0.01 0.04 0.00 -0.04 2.02 2.03 2db8A8 GLN 55 HG2 -0.05 -0.08 0.06 -0.04 2.40 2.29 2db8A8 GLN 55 HG3 -0.04 0.00 -0.17 -0.04 2.39 2.14 2db8A8 GLN 55 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.85 2db8A8 GLN 55 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.65 2db8A8 PHE 56 H 0.33 0.20 0.13 -0.55 8.34 8.44 2db8A8 PHE 56 HA -0.03 0.18 0.69 -0.75 4.62 4.70 2db8A8 PHE 56 HB2 -0.14 0.03 -0.08 -0.04 3.15 2.92 2db8A8 PHE 56 HB3 -0.07 -0.04 -0.21 -0.04 3.06 2.69 2db8A8 PHE 56 HD2 -0.08 -0.02 -0.12 -0.04 7.28 7.03 2db8A8 PHE 56 HE2 -0.06 0.08 -0.19 -0.04 7.38 7.17 2db8A8 PHE 56 HZ -0.06 0.01 -0.15 -0.04 7.32 7.07 2db8A8 ARG 57 H 0.11 0.36 0.16 -0.55 8.46 8.54 2db8A8 ARG 57 HA 0.06 0.16 0.86 -0.75 4.34 4.67 2db8A8 ARG 57 HB2 0.03 0.01 0.09 -0.04 1.90 1.99 2db8A8 ARG 57 HB3 0.03 -0.02 -0.17 -0.04 1.80 1.60 2db8A8 ARG 57 HG2 0.05 0.03 -0.26 -0.04 1.67 1.44 2db8A8 ARG 57 HG3 0.03 0.01 -0.06 -0.04 1.67 1.61 2db8A8 ARG 57 HD2 0.02 -0.13 0.16 -0.04 3.22 3.23 2db8A8 ARG 57 HD3 0.03 0.09 0.07 -0.04 3.22 3.37 2db8A8 GLU 58 H 0.04 0.12 0.15 -0.55 8.60 8.37 2db8A8 GLU 58 HA 0.06 0.28 0.62 -0.75 4.29 4.50 2db8A8 GLU 58 HB2 0.01 -0.03 0.17 -0.04 2.09 2.20 2db8A8 GLU 58 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 2db8A8 GLU 58 HG2 0.00 0.08 0.06 -0.04 2.34 2.45 2db8A8 GLU 58 HG3 0.02 -0.05 0.08 -0.04 2.34 2.34 2db8A8 VAL 59 H 0.09 0.40 0.27 -0.55 8.24 8.45 2db8A8 VAL 59 HA 0.08 0.21 0.89 -0.75 4.13 4.56 2db8A8 VAL 59 HB 0.10 -0.00 0.02 -0.04 2.12 2.19 2db8A8 VAL 59 HG13 0.09 -0.01 -0.07 -0.04 0.97 0.93 2db8A8 VAL 59 HG23 0.13 -0.02 -0.22 -0.04 0.95 0.80 2db8A8 TYR 60 H 0.15 0.16 0.24 -0.55 8.29 8.29 2db8A8 TYR 60 HA 0.06 0.18 0.61 -0.75 4.56 4.66 2db8A8 TYR 60 HB2 0.09 0.14 -0.01 -0.04 3.06 3.23 2db8A8 TYR 60 HB3 0.09 -0.10 -0.15 -0.04 2.98 2.79 2db8A8 TYR 60 HD2 0.10 -0.03 -0.12 -0.04 7.15 7.06 2db8A8 TYR 60 HE2 0.27 0.06 -0.17 -0.04 6.85 6.97 2db8A8 VAL 61 H -0.74 0.26 0.17 -0.55 8.24 7.39 2db8A8 VAL 61 HA -0.39 0.27 0.83 -0.75 4.13 4.08 2db8A8 VAL 61 HB -0.14 -0.01 0.02 -0.04 2.12 1.94 2db8A8 VAL 61 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 2db8A8 VAL 61 HG23 -0.09 -0.01 -0.22 -0.04 0.95 0.59 2db8A8 GLY 62 H -0.07 0.47 0.26 -0.55 8.43 8.55 2db8A8 GLY 62 HA2 0.02 0.10 0.39 -0.51 4.01 4.02 2db8A8 GLY 62 HA3 0.04 -0.03 0.57 -0.51 4.01 4.08 2db8A8 LYS 63 H 0.21 0.04 0.24 -0.55 8.42 8.35 2db8A8 LYS 63 HA 0.28 0.16 0.95 -0.75 4.32 4.96 2db8A8 LYS 63 HB2 0.11 0.04 0.16 -0.04 1.87 2.15 2db8A8 LYS 63 HB3 0.07 0.16 0.10 -0.04 1.79 2.08 2db8A8 LYS 63 HG2 0.06 0.03 0.02 -0.04 1.46 1.54 2db8A8 LYS 63 HG3 0.11 -0.15 0.11 -0.04 1.46 1.49 2db8A8 LYS 63 HD2 0.07 -0.04 -0.05 -0.04 1.69 1.63 2db8A8 LYS 63 HD3 0.10 0.03 -0.47 -0.04 1.68 1.30 2db8A8 LYS 63 HE2 0.05 0.07 0.00 -0.04 2.99 3.08 2db8A8 LYS 63 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2db8A8 GLU 64 H 0.34 -0.15 0.12 -0.55 8.60 8.37 2db8A8 GLU 64 HA 0.04 0.15 0.49 -0.75 4.29 4.21 2db8A8 GLU 64 HB2 0.21 0.01 -0.02 -0.04 2.09 2.26 2db8A8 GLU 64 HB3 -0.05 -0.07 0.15 -0.04 1.99 1.98 2db8A8 GLU 64 HG2 0.17 -0.14 0.10 -0.04 2.34 2.43 2db8A8 GLU 64 HG3 0.11 0.07 0.06 -0.04 2.34 2.54 2db8A8 THR 65 H -0.28 0.09 0.16 -0.55 8.28 7.70 2db8A8 THR 65 HA -1.40 0.20 0.77 -0.75 4.39 3.21 2db8A8 THR 65 HB -0.91 0.34 0.13 -0.04 4.32 3.84 2db8A8 THR 65 HG23 -0.32 -0.00 -0.24 -0.04 1.22 0.62 2db8A8 MET 66 H -0.46 -0.03 0.04 -0.55 8.47 7.46 2db8A8 MET 66 HA -0.61 0.45 1.09 -0.75 4.52 4.69 2db8A8 MET 66 HB2 -0.33 0.04 -0.11 -0.04 2.15 1.71 2db8A8 MET 66 HB3 -0.23 -0.06 0.14 -0.04 2.03 1.84 2db8A8 MET 66 HG2 -0.21 0.08 -0.05 -0.04 2.63 2.41 2db8A8 MET 66 HG3 -0.17 0.00 -0.06 -0.04 2.56 2.30 2db8A8 MET 66 HE3 -0.10 -0.02 -0.33 -0.04 2.10 1.60 2db8A8 CYS 67 H -0.22 0.69 0.25 -0.55 8.50 8.67 2db8A8 CYS 67 HA -0.15 0.12 0.75 -0.75 4.58 4.55 2db8A8 CYS 67 HB2 -0.13 -0.03 -0.15 -0.04 2.97 2.62 2db8A8 CYS 67 HB3 -0.28 0.03 -0.13 -0.04 2.97 2.55 2db8A8 THR 68 H -0.06 0.23 0.16 -0.55 8.28 8.05 2db8A8 THR 68 HA -0.00 0.31 1.14 -0.75 4.39 5.09 2db8A8 THR 68 HB -0.03 -0.00 -0.01 -0.04 4.32 4.24 2db8A8 THR 68 HG23 -0.02 0.02 -0.48 -0.04 1.22 0.71 2db8A8 VAL 69 H -0.01 0.44 0.25 -0.55 8.24 8.37 2db8A8 VAL 69 HA 0.01 0.17 0.83 -0.75 4.13 4.38 2db8A8 VAL 69 HB 0.02 -0.01 -0.00 -0.04 2.12 2.08 2db8A8 VAL 69 HG13 -0.04 -0.02 -0.02 -0.04 0.97 0.85 2db8A8 VAL 69 HG23 0.00 0.03 -0.03 -0.04 0.95 0.90 2db8A8 ASP 70 H -0.00 0.23 0.18 -0.55 8.40 8.26 2db8A8 ASP 70 HA -0.02 0.11 0.92 -0.75 4.63 4.89 2db8A8 ASP 70 HB2 -0.01 0.01 -0.03 -0.04 2.71 2.64 2db8A8 ASP 70 HB3 -0.00 0.03 0.08 -0.04 2.70 2.77 2db8A8 GLY 71 H -0.02 0.09 0.09 -0.55 8.43 8.04 2db8A8 GLY 71 HA2 -0.01 0.01 0.32 -0.51 4.01 3.83 2db8A8 GLY 71 HA3 -0.03 0.14 0.63 -0.51 4.01 4.24 2db8A8 LEU 72 H -0.04 0.13 0.12 -0.55 8.37 8.04 2db8A8 LEU 72 HA -0.19 0.15 0.91 -0.75 4.35 4.47 2db8A8 LEU 72 HB2 -0.16 0.25 0.14 -0.04 1.64 1.83 2db8A8 LEU 72 HB3 -0.50 0.03 0.00 -0.04 1.64 1.13 2db8A8 LEU 72 HG -0.12 -0.13 -0.35 -0.04 1.64 0.99 2db8A8 LEU 72 HD13 -0.19 0.00 -0.06 -0.04 0.93 0.64 2db8A8 LEU 72 HD23 -0.23 0.01 -0.15 -0.04 0.89 0.48 2db8A8 HIS 73 H -0.04 0.10 0.08 -0.55 8.41 8.00 2db8A8 HIS 73 HA -0.10 -0.00 0.35 -0.75 4.63 4.13 2db8A8 HIS 73 HB2 0.31 -0.04 0.02 -0.04 3.26 3.51 2db8A8 HIS 73 HB3 -0.05 0.11 -0.10 -0.04 3.20 3.11 2db8A8 HIS 73 HD2 -0.17 -0.01 -0.01 -0.04 6.97 6.74 2db8A8 HIS 73 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.67 2db8A8 PHE 74 H -0.63 0.10 0.18 -0.55 8.34 7.44 2db8A8 PHE 74 HA 0.04 0.11 0.90 -0.75 4.62 4.91 2db8A8 PHE 74 HB2 0.00 0.20 -0.02 -0.04 3.15 3.29 2db8A8 PHE 74 HB3 -0.00 -0.04 0.07 -0.04 3.06 3.05 2db8A8 PHE 74 HD2 0.04 0.11 -0.10 -0.04 7.28 7.28 2db8A8 PHE 74 HE2 0.04 0.00 -0.01 -0.04 7.38 7.38 2db8A8 PHE 74 HZ 0.04 -0.01 -0.00 -0.04 7.32 7.30 2db8A8 ASN 75 H 0.15 0.26 -0.11 -0.55 8.53 8.28 2db8A8 ASN 75 HA 0.08 -0.03 0.04 -0.75 4.76 4.10 2db8A8 ASN 75 HB2 0.22 0.02 -0.26 -0.04 2.88 2.81 2db8A8 ASN 75 HB3 0.03 0.11 0.32 -0.04 2.79 3.21 2db8A8 ASN 75 HD21 0.06 -0.05 0.08 -0.04 7.03 7.08 2db8A8 ASN 75 HD22 0.11 0.14 0.11 -0.04 7.74 8.06 2db8A8 SER 76 H 0.10 0.13 -0.18 -0.55 8.46 7.96 2db8A8 SER 76 HA 0.00 0.12 0.68 -0.75 4.49 4.54 2db8A8 SER 76 HB2 0.08 -0.05 -0.34 -0.04 3.95 3.59 2db8A8 SER 76 HB3 -0.05 0.13 -0.05 -0.04 3.93 3.91 2db8A8 THR 77 H -0.02 0.19 0.09 -0.55 8.28 7.99 2db8A8 THR 77 HA 0.09 0.04 0.56 -0.75 4.39 4.33 2db8A8 THR 77 HB -0.03 0.02 -0.03 -0.04 4.32 4.24 2db8A8 THR 77 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.17 2db8A8 TYR 78 H 0.17 0.09 0.02 -0.55 8.29 8.02 2db8A8 TYR 78 HA -0.02 0.09 0.85 -0.75 4.56 4.73 2db8A8 TYR 78 HB2 0.02 0.28 0.06 -0.04 3.06 3.37 2db8A8 TYR 78 HB3 0.02 -0.03 -0.00 -0.04 2.98 2.93 2db8A8 TYR 78 HD2 0.00 0.05 -0.19 -0.04 7.15 6.97 2db8A8 TYR 78 HE2 0.02 0.14 -0.03 -0.04 6.85 6.94 2db8A8 ASN 79 H 0.13 0.12 0.13 -0.55 8.53 8.37 2db8A8 ASN 79 HA 0.15 0.32 0.78 -0.75 4.76 5.26 2db8A8 ASN 79 HB2 0.19 -0.10 0.01 -0.04 2.88 2.94 2db8A8 ASN 79 HB3 0.28 0.07 -0.09 -0.04 2.79 3.01 2db8A8 ASN 79 HD21 0.09 0.03 -0.13 -0.04 7.03 6.98 2db8A8 ASN 79 HD22 0.05 -0.03 -0.15 -0.04 7.74 7.57 2db8A8 ALA 80 H 0.14 0.79 0.31 -0.55 8.40 9.10 2db8A8 ALA 80 HA 0.21 0.32 1.16 -0.75 4.34 5.27 2db8A8 ALA 80 HB3 0.10 -0.02 0.03 -0.04 1.41 1.48 2db8A8 ARG 81 H 0.04 0.41 0.25 -0.55 8.46 8.61 2db8A8 ARG 81 HA 0.01 0.09 0.65 -0.75 4.34 4.33 2db8A8 ARG 81 HB2 0.01 -0.05 -0.01 -0.04 1.90 1.81 2db8A8 ARG 81 HB3 -0.16 0.16 -0.00 -0.04 1.80 1.76 2db8A8 ARG 81 HG2 -0.49 -0.02 -0.39 -0.04 1.67 0.73 2db8A8 ARG 81 HG3 -0.34 0.00 0.07 -0.04 1.67 1.36 2db8A8 ARG 81 HD2 -1.56 -0.03 -0.12 -0.04 3.22 1.47 2db8A8 ARG 81 HD3 -2.04 -0.00 -0.06 -0.04 3.22 1.07 2db8A8 VAL 82 H -0.00 0.16 0.15 -0.55 8.24 8.00 2db8A8 VAL 82 HA -0.14 0.25 0.97 -0.75 4.13 4.46 2db8A8 VAL 82 HB -0.31 -0.09 -0.02 -0.04 2.12 1.66 2db8A8 VAL 82 HG13 -0.13 -0.01 -0.09 -0.04 0.97 0.69 2db8A8 VAL 82 HG23 -1.42 0.02 -0.16 -0.04 0.95 -0.65 2db8A8 LYS 83 H -0.12 0.46 0.30 -0.55 8.42 8.50 2db8A8 LYS 83 HA -0.08 0.23 0.86 -0.75 4.32 4.57 2db8A8 LYS 83 HB2 -0.27 0.19 -0.04 -0.04 1.87 1.71 2db8A8 LYS 83 HB3 -0.41 -0.10 -0.25 -0.04 1.79 0.98 2db8A8 LYS 83 HG2 -0.33 0.00 -0.00 -0.04 1.46 1.09 2db8A8 LYS 83 HG3 -0.14 -0.11 -0.01 -0.04 1.46 1.16 2db8A8 LYS 83 HD2 -0.32 0.18 -0.01 -0.04 1.69 1.49 2db8A8 LYS 83 HD3 -0.94 -0.06 -0.04 -0.04 1.68 0.60 2db8A8 LYS 83 HE2 -0.22 -0.02 -0.05 -0.04 2.99 2.66 2db8A8 LYS 83 HE3 -0.15 -0.04 -0.05 -0.04 2.99 2.71 2db8A8 ALA 84 H -0.07 0.19 0.16 -0.55 8.40 8.13 2db8A8 ALA 84 HA -0.30 0.24 1.04 -0.75 4.34 4.56 2db8A8 ALA 84 HB3 -0.19 0.02 -0.01 -0.04 1.41 1.20 2db8A8 PHE 85 H -0.49 0.56 0.37 -0.55 8.34 8.22 2db8A8 PHE 85 HA -0.13 0.02 0.65 -0.75 4.62 4.41 2db8A8 PHE 85 HB2 -0.11 0.27 0.22 -0.04 3.15 3.50 2db8A8 PHE 85 HB3 -0.14 -0.01 -0.26 -0.04 3.06 2.60 2db8A8 PHE 85 HD2 -0.10 0.05 -0.30 -0.04 7.28 6.89 2db8A8 PHE 85 HE2 -0.06 -0.02 -0.20 -0.04 7.38 7.07 2db8A8 PHE 85 HZ -0.05 0.00 -0.07 -0.04 7.32 7.15 2db8A8 ASN 86 H 0.04 0.31 0.10 -0.55 8.53 8.44 2db8A8 ASN 86 HA -0.17 0.15 0.62 -0.75 4.76 4.61 2db8A8 ASN 86 HB2 -0.10 -0.06 0.15 -0.04 2.88 2.84 2db8A8 ASN 86 HB3 -0.20 -0.11 -0.05 -0.04 2.79 2.38 2db8A8 ASN 86 HD21 -0.09 0.12 -0.02 -0.04 7.03 7.00 2db8A8 ASN 86 HD22 -0.05 0.17 -0.08 -0.04 7.74 7.73 2db8A8 LYS 87 H -0.03 0.15 0.10 -0.55 8.42 8.08 2db8A8 LYS 87 HA 0.02 0.06 0.31 -0.75 4.32 3.96 2db8A8 LYS 87 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.89 2db8A8 LYS 87 HB3 -0.00 0.06 -0.03 -0.04 1.79 1.78 2db8A8 LYS 87 HG2 -0.00 -0.04 0.08 -0.04 1.46 1.46 2db8A8 LYS 87 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 2db8A8 LYS 87 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2db8A8 LYS 87 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 2db8A8 LYS 87 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2db8A8 LYS 87 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2db8A8 THR 88 H -0.01 -0.02 -0.42 -0.55 8.28 7.28 2db8A8 THR 88 HA -0.01 0.02 0.35 -0.75 4.39 4.00 2db8A8 THR 88 HB -0.02 -0.24 -0.08 -0.04 4.32 3.94 2db8A8 THR 88 HG23 -0.01 -0.03 -0.23 -0.04 1.22 0.91 2db8A8 GLY 89 H 0.00 -0.05 -0.15 -0.55 8.43 7.69 2db8A8 GLY 89 HA2 0.01 0.15 0.44 -0.51 4.01 4.10 2db8A8 GLY 89 HA3 -0.01 -0.03 0.41 -0.51 4.01 3.87 2db8A8 VAL 90 H -0.02 0.24 0.18 -0.55 8.24 8.10 2db8A8 VAL 90 HA 0.01 0.10 0.79 -0.75 4.13 4.28 2db8A8 VAL 90 HB -0.10 0.11 -0.01 -0.04 2.12 2.07 2db8A8 VAL 90 HG13 -0.05 0.05 0.02 -0.04 0.97 0.95 2db8A8 VAL 90 HG23 -0.05 -0.03 -0.14 -0.04 0.95 0.68 2db8A8 SER 91 H -0.07 0.61 0.33 -0.55 8.46 8.78 2db8A8 SER 91 HA -0.06 0.13 0.88 -0.75 4.49 4.69 2db8A8 SER 91 HB2 -0.07 -0.02 0.15 -0.04 3.95 3.97 2db8A8 SER 91 HB3 -0.06 0.05 0.10 -0.04 3.93 3.99 2db8A8 PRO 92 HA -0.11 -0.01 0.46 -0.51 4.44 4.27 2db8A8 PRO 92 HB2 -0.00 0.14 0.03 -0.04 2.28 2.40 2db8A8 PRO 92 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.06 2db8A8 PRO 92 HG2 -0.02 0.05 0.14 -0.04 2.03 2.16 2db8A8 PRO 92 HG3 -0.02 0.01 0.11 -0.04 2.03 2.09 2db8A8 PRO 92 HD2 -0.04 0.07 0.26 -0.04 3.68 3.93 2db8A8 PRO 92 HD3 -0.04 0.14 0.23 -0.04 3.65 3.93 2db8A8 TYR 93 H -0.03 0.02 0.14 -0.55 8.29 7.87 2db8A8 TYR 93 HA -0.06 0.08 0.20 -0.75 4.56 4.02 2db8A8 TYR 93 HB2 -0.10 -0.03 0.02 -0.04 3.06 2.90 2db8A8 TYR 93 HB3 -0.12 -0.01 0.03 -0.04 2.98 2.84 2db8A8 TYR 93 HD2 -0.11 -0.01 -0.12 -0.04 7.15 6.87 2db8A8 TYR 93 HE2 -0.08 0.02 -0.06 -0.04 6.85 6.69 2db8A8 SER 94 H 0.11 0.01 0.10 -0.55 8.46 8.13 2db8A8 SER 94 HA 0.04 0.19 0.76 -0.75 4.49 4.73 2db8A8 SER 94 HB2 0.04 -0.14 0.12 -0.04 3.95 3.94 2db8A8 SER 94 HB3 0.05 -0.10 0.24 -0.04 3.93 4.07 2db8A8 LYS 95 H 0.03 0.12 0.14 -0.55 8.42 8.16 2db8A8 LYS 95 HA 0.02 -0.02 0.36 -0.75 4.32 3.93 2db8A8 LYS 95 HB2 0.02 0.00 0.14 -0.04 1.87 2.00 2db8A8 LYS 95 HB3 0.03 -0.01 0.15 -0.04 1.79 1.91 2db8A8 LYS 95 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 2db8A8 LYS 95 HG3 0.02 0.17 -0.29 -0.04 1.46 1.33 2db8A8 LYS 95 HD2 0.02 -0.04 0.05 -0.04 1.69 1.67 2db8A8 LYS 95 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 2db8A8 LYS 95 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 2db8A8 LYS 95 HE3 0.02 0.06 -0.01 -0.04 2.99 3.02 2db8A8 THR 96 H -0.00 0.05 0.19 -0.55 8.28 7.96 2db8A8 THR 96 HA -0.01 0.07 0.39 -0.75 4.39 4.09 2db8A8 THR 96 HB 0.03 -0.03 0.10 -0.04 4.32 4.38 2db8A8 THR 96 HG23 0.07 -0.00 -0.09 -0.04 1.22 1.15 2db8A8 LEU 97 H 0.04 0.48 0.33 -0.55 8.37 8.67 2db8A8 LEU 97 HA 0.05 0.13 0.94 -0.75 4.35 4.72 2db8A8 LEU 97 HB2 0.06 0.09 0.10 -0.04 1.64 1.84 2db8A8 LEU 97 HB3 0.07 -0.03 0.19 -0.04 1.64 1.82 2db8A8 LEU 97 HG 0.07 0.09 -0.36 -0.04 1.64 1.40 2db8A8 LEU 97 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 2db8A8 LEU 97 HD23 0.08 -0.05 -0.09 -0.04 0.89 0.80 2db8A8 VAL 98 H 0.05 0.20 0.18 -0.55 8.24 8.12 2db8A8 VAL 98 HA 0.09 0.29 0.72 -0.75 4.13 4.48 2db8A8 VAL 98 HB 0.05 -0.01 0.12 -0.04 2.12 2.24 2db8A8 VAL 98 HG13 0.06 -0.01 0.02 -0.04 0.97 0.99 2db8A8 VAL 98 HG23 0.05 -0.00 -0.01 -0.04 0.95 0.94 2db8A8 LEU 99 H 0.12 0.43 0.07 -0.55 8.37 8.45 2db8A8 LEU 99 HA 0.05 0.25 0.81 -0.75 4.35 4.70 2db8A8 LEU 99 HB2 0.09 -0.08 0.08 -0.04 1.64 1.70 2db8A8 LEU 99 HB3 0.01 0.05 -0.03 -0.04 1.64 1.63 2db8A8 LEU 99 HG 0.11 0.02 -0.37 -0.04 1.64 1.35 2db8A8 LEU 99 HD13 0.05 -0.02 -0.15 -0.04 0.93 0.77 2db8A8 LEU 99 HD23 0.06 0.05 -0.34 -0.04 0.89 0.61 2db8A8 GLN 100 H 0.06 0.16 -0.13 -0.55 8.47 8.01 2db8A8 GLN 100 HA 0.08 -0.01 0.46 -0.75 4.36 4.14 2db8A8 GLN 100 HB2 0.04 -0.01 0.10 -0.04 2.15 2.24 2db8A8 GLN 100 HB3 0.04 0.10 -0.06 -0.04 2.02 2.05 2db8A8 GLN 100 HG2 0.04 0.04 -0.03 -0.04 2.40 2.40 2db8A8 GLN 100 HG3 0.05 -0.11 0.01 -0.04 2.39 2.30 2db8A8 GLN 100 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 2db8A8 GLN 100 HE22 0.03 0.03 -0.03 -0.04 7.69 7.67 2db8A8 THR 101 H 0.09 0.27 0.27 -0.55 8.28 8.36 2db8A8 THR 101 HA -0.00 0.20 0.72 -0.75 4.39 4.56 2db8A8 THR 101 HB 0.04 -0.07 0.29 -0.04 4.32 4.55 2db8A8 THR 101 HG23 -0.04 0.05 -0.02 -0.04 1.22 1.17 2db8A8 SER 102 H -0.06 0.28 0.26 -0.55 8.46 8.39 2db8A8 SER 102 HA 0.00 0.18 0.61 -0.75 4.49 4.53 2db8A8 SER 102 HB2 -0.13 -0.08 0.10 -0.04 3.95 3.79 2db8A8 SER 102 HB3 -0.27 0.03 0.12 -0.04 3.93 3.77 2db8A8 GLU 103 H 0.06 0.18 0.15 -0.55 8.60 8.44 2db8A8 GLU 103 HA 0.14 0.09 0.44 -0.75 4.29 4.21 2db8A8 GLU 103 HB2 0.08 0.06 0.14 -0.04 2.09 2.34 2db8A8 GLU 103 HB3 0.07 0.01 0.12 -0.04 1.99 2.14 2db8A8 GLU 103 HG2 0.08 0.09 -0.22 -0.04 2.34 2.25 2db8A8 GLU 103 HG3 0.06 0.03 -0.02 -0.04 2.34 2.36 2db8A8 GLY 104 H 0.05 -0.15 -0.60 -0.55 8.43 7.19 2db8A8 GLY 104 HA2 -0.06 -0.05 0.29 -0.51 4.01 3.68 2db8A8 GLY 104 HA3 -0.13 0.21 0.60 -0.51 4.01 4.19 2db8A8 SER 105 H 0.17 0.19 0.11 -0.55 8.46 8.39 2db8A8 SER 105 HA 0.00 0.18 0.71 -0.75 4.49 4.63 2db8A8 SER 105 HB2 -0.03 0.02 0.07 -0.04 3.95 3.97 2db8A8 SER 105 HB3 0.06 -0.00 -0.22 -0.04 3.93 3.72 2db8A8 GLY 106 H -0.03 0.10 0.10 -0.55 8.43 8.06 2db8A8 GLY 106 HA2 -0.04 0.08 0.41 -0.51 4.01 3.96 2db8A8 GLY 106 HA3 -0.04 0.04 0.30 -0.51 4.01 3.80 2db8A8 PRO 107 HA -0.08 0.01 0.45 -0.51 4.44 4.32 2db8A8 PRO 107 HB2 -0.03 0.04 -0.13 -0.04 2.28 2.12 2db8A8 PRO 107 HB3 -0.03 0.03 0.08 -0.04 2.02 2.06 2db8A8 PRO 107 HG2 -0.03 0.03 0.03 -0.04 2.03 2.02 2db8A8 PRO 107 HG3 -0.02 0.03 0.04 -0.04 2.03 2.04 2db8A8 PRO 107 HD2 -0.03 0.07 0.20 -0.04 3.68 3.87 2db8A8 PRO 107 HD3 -0.03 0.16 0.19 -0.04 3.65 3.93 2db8A8 SER 108 H -0.07 0.10 0.18 -0.55 8.46 8.13 2db8A8 SER 108 HA -0.04 0.11 0.45 -0.75 4.49 4.25 2db8A8 SER 108 HB2 -0.06 0.02 0.15 -0.04 3.95 4.01 2db8A8 SER 108 HB3 -0.04 -0.04 0.14 -0.04 3.93 3.95 2db8A8 SER 109 H -0.03 0.16 0.07 -0.55 8.46 8.11 2db8A8 SER 109 HA -0.02 0.17 0.54 -0.75 4.49 4.42 2db8A8 SER 109 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.92 2db8A8 SER 109 HB3 -0.02 0.10 -0.24 -0.04 3.93 3.73 2db8A8 GLY 110 H -0.01 0.14 0.03 -0.55 8.43 8.04 2db8A8 GLY 110 HA2 -0.01 0.23 0.67 -0.51 4.01 4.39 2db8A8 GLY 110 HA3 -0.01 0.07 0.13 -0.51 4.01 3.70