============================================================================= 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 -16.190 15.867 10.028 -99.200 -91.000 TRP 31 1.040 3.980 3.338 3.337 -99.200 -91.000 TRP6 31 1.020 2.432 4.582 2.063 -99.200 -91.000 TYR 44 0.840 7.575 2.650 1.015 -99.200 -91.000 PHE 56 1.000 -8.001 -6.245 -1.109 -99.200 -91.000 TYR 60 0.840 1.203 7.003 -3.264 -99.200 -91.000 HIS 73 0.900 -20.811 3.615 -1.327 -99.200 -91.000 PHE 74 1.000 -19.767 9.588 2.920 -99.200 -91.000 TYR 78 0.840 -14.445 1.699 0.284 -99.200 -91.000 PHE 85 1.000 7.297 -0.118 -6.736 -99.200 -91.000 TYR 93 0.840 -0.772 -6.632 -2.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2db8A15 GLY 1 HA2 -0.00 -0.03 0.18 -0.51 4.01 3.64 2db8A15 GLY 1 HA3 -0.00 -0.06 0.22 -0.51 4.01 3.66 2db8A15 SER 2 H -0.01 0.24 0.14 -0.55 8.46 8.28 2db8A15 SER 2 HA -0.01 0.13 0.66 -0.75 4.49 4.52 2db8A15 SER 2 HB2 -0.01 0.06 -0.08 -0.04 3.95 3.88 2db8A15 SER 2 HB3 -0.01 -0.13 -0.13 -0.04 3.93 3.62 2db8A15 SER 3 H -0.01 0.18 0.06 -0.55 8.46 8.14 2db8A15 SER 3 HA -0.01 0.19 0.60 -0.75 4.49 4.52 2db8A15 SER 3 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.98 2db8A15 SER 3 HB3 -0.02 0.02 0.22 -0.04 3.93 4.11 2db8A15 GLY 4 H -0.02 0.23 -0.91 -0.55 8.43 7.18 2db8A15 GLY 4 HA2 -0.03 0.09 0.20 -0.51 4.01 3.76 2db8A15 GLY 4 HA3 -0.04 -0.00 0.57 -0.51 4.01 4.03 2db8A15 SER 5 H -0.04 0.07 0.08 -0.55 8.46 8.02 2db8A15 SER 5 HA -0.03 -0.03 0.27 -0.75 4.49 3.96 2db8A15 SER 5 HB2 -0.02 0.15 -0.19 -0.04 3.95 3.86 2db8A15 SER 5 HB3 -0.01 0.06 0.13 -0.04 3.93 4.07 2db8A15 SER 6 H -0.03 -0.04 -0.31 -0.55 8.46 7.53 2db8A15 SER 6 HA -0.01 0.13 0.34 -0.75 4.49 4.19 2db8A15 SER 6 HB2 -0.01 0.05 0.02 -0.04 3.95 3.96 2db8A15 SER 6 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.88 2db8A15 GLY 7 H -0.02 0.03 -0.24 -0.55 8.43 7.65 2db8A15 GLY 7 HA2 -0.01 0.05 0.23 -0.51 4.01 3.77 2db8A15 GLY 7 HA3 -0.01 0.10 0.46 -0.51 4.01 4.05 2db8A15 PRO 8 HA -0.01 0.05 0.41 -0.51 4.44 4.38 2db8A15 PRO 8 HB2 -0.01 0.11 0.01 -0.04 2.28 2.35 2db8A15 PRO 8 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2db8A15 PRO 8 HG2 -0.01 0.05 -0.04 -0.04 2.03 1.99 2db8A15 PRO 8 HG3 -0.01 0.04 0.03 -0.04 2.03 2.04 2db8A15 PRO 8 HD2 -0.01 0.10 0.03 -0.04 3.68 3.75 2db8A15 PRO 8 HD3 -0.01 0.14 0.11 -0.04 3.65 3.85 2db8A15 VAL 9 H -0.02 0.08 0.08 -0.55 8.24 7.83 2db8A15 VAL 9 HA -0.03 -0.04 0.25 -0.75 4.13 3.57 2db8A15 VAL 9 HB -0.03 0.09 -0.25 -0.04 2.12 1.90 2db8A15 VAL 9 HG13 -0.02 0.05 -0.01 -0.04 0.97 0.95 2db8A15 VAL 9 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.84 2db8A15 PRO 10 HA -0.03 0.10 0.28 -0.51 4.44 4.28 2db8A15 PRO 10 HB2 -0.08 0.10 -0.14 -0.04 2.28 2.13 2db8A15 PRO 10 HB3 -0.10 0.15 0.00 -0.04 2.02 2.03 2db8A15 PRO 10 HG2 -0.06 0.03 -0.30 -0.04 2.03 1.66 2db8A15 PRO 10 HG3 -0.14 -0.10 -0.22 -0.04 2.03 1.54 2db8A15 PRO 10 HD2 -0.04 0.05 -0.08 -0.04 3.68 3.58 2db8A15 PRO 10 HD3 -0.06 0.05 0.01 -0.04 3.65 3.61 2db8A15 ALA 11 H 0.01 0.10 0.09 -0.55 8.40 8.05 2db8A15 ALA 11 HA 0.01 -0.04 0.30 -0.75 4.34 3.86 2db8A15 ALA 11 HB3 0.03 0.02 0.04 -0.04 1.41 1.47 2db8A15 THR 12 H 0.02 0.01 0.16 -0.55 8.28 7.91 2db8A15 THR 12 HA 0.03 -0.01 0.41 -0.75 4.39 4.07 2db8A15 THR 12 HB 0.02 -0.13 0.09 -0.04 4.32 4.26 2db8A15 THR 12 HG23 0.02 0.08 -0.08 -0.04 1.22 1.20 2db8A15 PRO 13 HA 0.19 0.27 0.47 -0.51 4.44 4.86 2db8A15 PRO 13 HB2 0.10 -0.09 -0.21 -0.04 2.28 2.04 2db8A15 PRO 13 HB3 0.23 0.05 -0.11 -0.04 2.02 2.15 2db8A15 PRO 13 HG2 -0.03 0.12 -0.32 -0.04 2.03 1.75 2db8A15 PRO 13 HG3 -0.06 0.00 -0.41 -0.04 2.03 1.52 2db8A15 PRO 13 HD2 0.03 0.15 0.22 -0.04 3.68 4.04 2db8A15 PRO 13 HD3 0.09 0.13 0.03 -0.04 3.65 3.86 2db8A15 ILE 14 H 0.15 0.73 0.29 -0.55 8.25 8.87 2db8A15 ILE 14 HA 0.07 0.09 0.58 -0.75 4.18 4.16 2db8A15 ILE 14 HB 0.08 -0.09 0.12 -0.04 1.89 1.97 2db8A15 ILE 14 HG12 0.09 0.24 -0.18 -0.04 1.49 1.60 2db8A15 ILE 14 HG13 0.05 0.00 -0.22 -0.04 1.21 1.00 2db8A15 ILE 14 HG23 0.04 0.01 -0.14 -0.04 0.93 0.81 2db8A15 ILE 14 HD13 0.05 0.02 -0.10 -0.04 0.88 0.82 2db8A15 LEU 15 H 0.07 0.22 0.18 -0.55 8.37 8.29 2db8A15 LEU 15 HA 0.13 -0.01 0.47 -0.75 4.35 4.18 2db8A15 LEU 15 HB2 0.05 0.01 0.13 -0.04 1.64 1.79 2db8A15 LEU 15 HB3 0.04 0.08 0.22 -0.04 1.64 1.94 2db8A15 LEU 15 HG 0.05 -0.01 -0.13 -0.04 1.64 1.51 2db8A15 LEU 15 HD13 0.08 -0.03 -0.08 -0.04 0.93 0.86 2db8A15 LEU 15 HD23 0.02 0.07 -0.10 -0.04 0.89 0.83 2db8A15 GLN 16 H 0.10 0.27 0.09 -0.55 8.47 8.38 2db8A15 GLN 16 HA 0.04 0.17 0.87 -0.75 4.36 4.68 2db8A15 GLN 16 HB2 0.03 0.07 0.05 -0.04 2.15 2.25 2db8A15 GLN 16 HB3 0.02 0.03 -0.07 -0.04 2.02 1.95 2db8A15 GLN 16 HG2 0.04 -0.09 -0.79 -0.04 2.40 1.52 2db8A15 GLN 16 HG3 0.03 0.00 -0.17 -0.04 2.39 2.21 2db8A15 GLN 16 HE21 0.03 0.24 0.14 -0.04 6.97 7.34 2db8A15 GLN 16 HE22 0.02 -0.04 0.01 -0.04 7.69 7.64 2db8A15 LEU 17 H 0.03 0.20 0.03 -0.55 8.37 8.08 2db8A15 LEU 17 HA 0.02 0.01 0.69 -0.75 4.35 4.31 2db8A15 LEU 17 HB2 0.03 -0.04 0.04 -0.04 1.64 1.63 2db8A15 LEU 17 HB3 0.01 0.08 0.05 -0.04 1.64 1.74 2db8A15 LEU 17 HG 0.02 0.07 0.04 -0.04 1.64 1.73 2db8A15 LEU 17 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.80 2db8A15 LEU 17 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 2db8A15 GLU 18 H -0.01 0.11 0.23 -0.55 8.60 8.37 2db8A15 GLU 18 HA -0.01 0.18 0.67 -0.75 4.29 4.37 2db8A15 GLU 18 HB2 -0.04 -0.05 0.13 -0.04 2.09 2.09 2db8A15 GLU 18 HB3 -0.03 -0.02 -0.05 -0.04 1.99 1.85 2db8A15 GLU 18 HG2 -0.03 0.09 -0.06 -0.04 2.34 2.29 2db8A15 GLU 18 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.24 2db8A15 GLU 19 H -0.02 0.02 0.11 -0.55 8.60 8.16 2db8A15 GLU 19 HA -0.03 -0.02 0.38 -0.75 4.29 3.86 2db8A15 GLU 19 HB2 -0.04 -0.06 0.17 -0.04 2.09 2.12 2db8A15 GLU 19 HB3 -0.03 -0.01 0.12 -0.04 1.99 2.03 2db8A15 GLU 19 HG2 -0.05 0.14 -0.12 -0.04 2.34 2.27 2db8A15 GLU 19 HG3 -0.05 -0.01 0.06 -0.04 2.34 2.30 2db8A15 CYS 20 H -0.03 0.03 0.19 -0.55 8.50 8.15 2db8A15 CYS 20 HA -0.01 0.19 0.76 -0.75 4.58 4.77 2db8A15 CYS 20 HB2 -0.01 -0.03 0.10 -0.04 2.97 2.99 2db8A15 CYS 20 HB3 -0.01 0.09 0.08 -0.04 2.97 3.09 2db8A15 CYS 21 H -0.00 0.11 0.13 -0.55 8.50 8.18 2db8A15 CYS 21 HA -0.02 0.06 0.37 -0.75 4.58 4.24 2db8A15 CYS 21 HB2 0.01 -0.05 0.18 -0.04 2.97 3.07 2db8A15 CYS 21 HB3 0.01 0.03 0.02 -0.04 2.97 2.99 2db8A15 THR 22 H -0.05 0.18 0.28 -0.55 8.28 8.14 2db8A15 THR 22 HA -0.07 0.13 0.97 -0.75 4.39 4.67 2db8A15 THR 22 HB -0.17 -0.00 0.06 -0.04 4.32 4.17 2db8A15 THR 22 HG23 -0.47 -0.09 0.05 -0.04 1.22 0.67 2db8A15 HIS 23 H -0.09 0.11 0.16 -0.55 8.41 8.05 2db8A15 HIS 23 HA 0.06 0.07 0.38 -0.75 4.63 4.38 2db8A15 HIS 23 HB2 0.04 0.04 0.03 -0.04 3.26 3.34 2db8A15 HIS 23 HB3 0.03 0.01 0.14 -0.04 3.20 3.34 2db8A15 HIS 23 HD2 0.01 0.04 0.10 -0.04 6.97 7.08 2db8A15 HIS 23 HE1 0.02 0.01 0.01 -0.04 7.75 7.74 2db8A15 ASN 24 H -0.67 -0.09 -0.26 -0.55 8.53 6.97 2db8A15 ASN 24 HA 0.15 0.07 0.36 -0.75 4.76 4.58 2db8A15 ASN 24 HB2 -0.19 -0.01 -0.02 -0.04 2.88 2.62 2db8A15 ASN 24 HB3 -0.02 -0.07 0.04 -0.04 2.79 2.69 2db8A15 ASN 24 HD21 -0.10 0.00 -0.01 -0.04 7.03 6.88 2db8A15 ASN 24 HD22 0.16 0.02 -0.00 -0.04 7.74 7.87 2db8A15 ASN 25 H 0.02 0.07 0.07 -0.55 8.53 8.14 2db8A15 ASN 25 HA -0.21 0.29 0.94 -0.75 4.76 5.02 2db8A15 ASN 25 HB2 -0.56 0.13 0.15 -0.04 2.88 2.56 2db8A15 ASN 25 HB3 -0.68 0.10 0.02 -0.04 2.79 2.18 2db8A15 ASN 25 HD21 0.27 0.02 0.11 -0.04 7.03 7.39 2db8A15 ASN 25 HD22 0.15 -0.03 0.10 -0.04 7.74 7.92 2db8A15 SER 26 H -0.11 0.35 -0.06 -0.55 8.46 8.09 2db8A15 SER 26 HA -0.10 0.24 0.82 -0.75 4.49 4.70 2db8A15 SER 26 HB2 -0.06 0.06 0.00 -0.04 3.95 3.91 2db8A15 SER 26 HB3 -0.05 -0.04 -0.17 -0.04 3.93 3.63 2db8A15 ALA 27 H -0.08 0.38 0.16 -0.55 8.40 8.31 2db8A15 ALA 27 HA -0.05 0.21 0.94 -0.75 4.34 4.68 2db8A15 ALA 27 HB3 -0.07 0.02 -0.04 -0.04 1.41 1.29 2db8A15 THR 28 H -0.04 0.22 0.08 -0.55 8.28 7.99 2db8A15 THR 28 HA -0.04 0.16 0.86 -0.75 4.39 4.61 2db8A15 THR 28 HB -0.04 -0.09 0.14 -0.04 4.32 4.28 2db8A15 THR 28 HG23 -0.07 0.03 -0.16 -0.04 1.22 0.98 2db8A15 LEU 29 H -0.01 0.72 0.33 -0.55 8.37 8.87 2db8A15 LEU 29 HA 0.06 0.12 0.92 -0.75 4.35 4.69 2db8A15 LEU 29 HB2 0.22 0.18 0.17 -0.04 1.64 2.18 2db8A15 LEU 29 HB3 0.52 -0.07 -0.05 -0.04 1.64 2.00 2db8A15 LEU 29 HG 0.16 -0.03 -0.10 -0.04 1.64 1.63 2db8A15 LEU 29 HD13 0.16 -0.00 -0.11 -0.04 0.93 0.94 2db8A15 LEU 29 HD23 0.05 -0.03 -0.51 -0.04 0.89 0.37 2db8A15 SER 30 H 0.02 0.24 0.07 -0.55 8.46 8.24 2db8A15 SER 30 HA -0.43 0.28 1.01 -0.75 4.49 4.60 2db8A15 SER 30 HB2 -0.18 0.08 0.20 -0.04 3.95 4.00 2db8A15 SER 30 HB3 -0.14 -0.11 -0.07 -0.04 3.93 3.57 2db8A15 TRP 31 H 0.00 -0.03 -0.18 -0.55 7.97 7.22 2db8A15 TRP 31 HA -0.05 0.30 0.52 -0.75 4.62 4.63 2db8A15 TRP 31 HB2 -0.05 -0.01 -0.13 -0.04 3.23 3.01 2db8A15 TRP 31 HB3 -0.04 -0.13 -0.06 -0.04 3.23 2.96 2db8A15 TRP 31 HD1 -0.44 0.05 -0.39 -0.04 7.22 6.39 2db8A15 TRP 31 HE1 -2.05 0.08 -0.12 -0.04 10.20 8.07 2db8A15 TRP 31 HE3 -0.05 -0.09 -0.18 -0.04 7.59 7.23 2db8A15 TRP 31 HZ2 0.16 0.13 -0.15 -0.04 7.44 7.54 2db8A15 TRP 31 HZ3 -0.10 -0.02 -0.11 -0.04 7.13 6.87 2db8A15 TRP 31 HH2 -0.09 -0.04 -0.26 -0.04 7.19 6.76 2db8A15 LYS 32 H 0.18 0.15 0.29 -0.55 8.42 8.49 2db8A15 LYS 32 HA -0.05 0.18 0.69 -0.75 4.32 4.38 2db8A15 LYS 32 HB2 -0.01 -0.06 0.18 -0.04 1.87 1.93 2db8A15 LYS 32 HB3 -0.06 0.15 -0.13 -0.04 1.79 1.71 2db8A15 LYS 32 HG2 0.03 -0.00 -0.01 -0.04 1.46 1.44 2db8A15 LYS 32 HG3 0.05 -0.01 -0.34 -0.04 1.46 1.12 2db8A15 LYS 32 HD2 0.01 0.07 -0.00 -0.04 1.69 1.73 2db8A15 LYS 32 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2db8A15 LYS 32 HE2 0.03 -0.04 -0.10 -0.04 2.99 2.83 2db8A15 LYS 32 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2db8A15 GLN 33 H 0.05 0.15 0.14 -0.55 8.47 8.27 2db8A15 GLN 33 HA 0.14 0.23 0.81 -0.75 4.36 4.78 2db8A15 GLN 33 HB2 0.09 -0.07 0.08 -0.04 2.15 2.21 2db8A15 GLN 33 HB3 0.08 0.16 -0.05 -0.04 2.02 2.17 2db8A15 GLN 33 HG2 0.22 0.10 -0.10 -0.04 2.40 2.58 2db8A15 GLN 33 HG3 0.25 -0.07 -0.11 -0.04 2.39 2.41 2db8A15 GLN 33 HE21 0.13 0.01 -0.13 -0.04 6.97 6.94 2db8A15 GLN 33 HE22 0.06 0.45 0.01 -0.04 7.69 8.17 2db8A15 PRO 34 HA 0.04 0.09 0.44 -0.51 4.44 4.50 2db8A15 PRO 34 HB2 0.03 -0.15 -0.06 -0.04 2.28 2.06 2db8A15 PRO 34 HB3 0.04 0.06 0.06 -0.04 2.02 2.14 2db8A15 PRO 34 HG2 0.04 -0.05 0.02 -0.04 2.03 2.00 2db8A15 PRO 34 HG3 0.05 0.11 -0.02 -0.04 2.03 2.12 2db8A15 PRO 34 HD2 0.08 0.09 0.13 -0.04 3.68 3.95 2db8A15 PRO 34 HD3 0.09 0.33 0.14 -0.04 3.65 4.16 2db8A15 PRO 35 HA 0.02 0.16 0.43 -0.51 4.44 4.54 2db8A15 PRO 35 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 2db8A15 PRO 35 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2db8A15 PRO 35 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 2db8A15 PRO 35 HG3 0.01 0.05 0.07 -0.04 2.03 2.13 2db8A15 PRO 35 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 2db8A15 PRO 35 HD3 0.02 0.21 0.22 -0.04 3.65 4.06 2db8A15 LEU 36 H 0.02 0.07 -0.39 -0.55 8.37 7.53 2db8A15 LEU 36 HA 0.01 0.18 0.66 -0.75 4.35 4.45 2db8A15 LEU 36 HB2 0.01 0.00 0.04 -0.04 1.64 1.65 2db8A15 LEU 36 HB3 0.01 0.01 0.16 -0.04 1.64 1.78 2db8A15 LEU 36 HG 0.01 -0.06 -0.06 -0.04 1.64 1.49 2db8A15 LEU 36 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 2db8A15 LEU 36 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 2db8A15 SER 37 H 0.02 0.36 -0.69 -0.55 8.46 7.61 2db8A15 SER 37 HA 0.01 0.07 0.72 -0.75 4.49 4.55 2db8A15 SER 37 HB2 0.02 -0.03 -0.24 -0.04 3.95 3.66 2db8A15 SER 37 HB3 0.03 0.12 0.04 -0.04 3.93 4.08 2db8A15 THR 38 H 0.01 0.16 0.03 -0.55 8.28 7.93 2db8A15 THR 38 HA 0.02 0.26 0.82 -0.75 4.39 4.73 2db8A15 THR 38 HB 0.01 0.01 0.16 -0.04 4.32 4.46 2db8A15 THR 38 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 2db8A15 VAL 39 H 0.01 0.08 -0.29 -0.55 8.24 7.50 2db8A15 VAL 39 HA -0.00 0.20 0.79 -0.75 4.13 4.36 2db8A15 VAL 39 HB 0.00 -0.16 0.06 -0.04 2.12 1.98 2db8A15 VAL 39 HG13 -0.02 0.07 -0.25 -0.04 0.97 0.72 2db8A15 VAL 39 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.81 2db8A15 PRO 40 HA 0.00 0.09 0.37 -0.51 4.44 4.39 2db8A15 PRO 40 HB2 -0.03 0.01 -0.10 -0.04 2.28 2.12 2db8A15 PRO 40 HB3 -0.01 0.08 0.04 -0.04 2.02 2.09 2db8A15 PRO 40 HG2 -0.03 -0.13 0.03 -0.04 2.03 1.85 2db8A15 PRO 40 HG3 -0.02 0.09 0.03 -0.04 2.03 2.09 2db8A15 PRO 40 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 2db8A15 PRO 40 HD3 -0.01 0.29 0.19 -0.04 3.65 4.08 2db8A15 ALA 41 H -0.02 0.22 0.10 -0.55 8.40 8.15 2db8A15 ALA 41 HA -0.18 0.08 0.91 -0.75 4.34 4.40 2db8A15 ALA 41 HB3 -0.27 0.03 -0.06 -0.04 1.41 1.07 2db8A15 ASP 42 H -0.29 0.11 0.15 -0.55 8.40 7.82 2db8A15 ASP 42 HA -0.17 0.09 0.53 -0.75 4.63 4.33 2db8A15 ASP 42 HB2 -0.22 -0.17 0.25 -0.04 2.71 2.53 2db8A15 ASP 42 HB3 -0.52 0.19 0.37 -0.04 2.70 2.70 2db8A15 GLY 43 H -0.71 0.33 0.23 -0.55 8.43 7.74 2db8A15 GLY 43 HA2 -0.14 0.07 0.72 -0.51 4.01 4.16 2db8A15 GLY 43 HA3 -0.29 0.07 0.40 -0.51 4.01 3.68 2db8A15 TYR 44 H 0.32 0.38 0.27 -0.55 8.29 8.71 2db8A15 TYR 44 HA 0.08 0.24 1.16 -0.75 4.56 5.29 2db8A15 TYR 44 HB2 0.21 -0.08 0.02 -0.04 3.06 3.17 2db8A15 TYR 44 HB3 -0.59 0.04 -0.02 -0.04 2.98 2.37 2db8A15 TYR 44 HD2 0.16 -0.03 -0.15 -0.04 7.15 7.10 2db8A15 TYR 44 HE2 0.20 0.04 -0.22 -0.04 6.85 6.83 2db8A15 ILE 45 H 0.09 0.52 0.26 -0.55 8.25 8.57 2db8A15 ILE 45 HA -0.02 0.24 1.18 -0.75 4.18 4.82 2db8A15 ILE 45 HB -0.06 -0.00 0.09 -0.04 1.89 1.88 2db8A15 ILE 45 HG12 -0.29 -0.02 -0.04 -0.04 1.49 1.11 2db8A15 ILE 45 HG13 -0.04 -0.06 -0.27 -0.04 1.21 0.80 2db8A15 ILE 45 HG23 -0.08 0.03 -0.03 -0.04 0.93 0.81 2db8A15 ILE 45 HD13 -0.94 0.01 -0.08 -0.04 0.88 -0.18 2db8A15 LEU 46 H 0.06 0.66 0.40 -0.55 8.37 8.95 2db8A15 LEU 46 HA -0.08 0.17 0.85 -0.75 4.35 4.54 2db8A15 LEU 46 HB2 0.21 -0.02 0.14 -0.04 1.64 1.93 2db8A15 LEU 46 HB3 0.06 0.01 0.01 -0.04 1.64 1.68 2db8A15 LEU 46 HG -0.33 0.02 -0.19 -0.04 1.64 1.10 2db8A15 LEU 46 HD13 0.22 0.01 -0.13 -0.04 0.93 0.99 2db8A15 LEU 46 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.73 2db8A15 GLU 47 H -0.01 0.19 0.21 -0.55 8.60 8.45 2db8A15 GLU 47 HA 0.03 0.29 0.75 -0.75 4.29 4.60 2db8A15 GLU 47 HB2 -0.21 0.13 -0.00 -0.04 2.09 1.97 2db8A15 GLU 47 HB3 -0.00 -0.10 -0.20 -0.04 1.99 1.65 2db8A15 GLU 47 HG2 -0.05 -0.01 -0.27 -0.04 2.34 1.96 2db8A15 GLU 47 HG3 0.02 0.00 -0.33 -0.04 2.34 1.99 2db8A15 LEU 48 H 0.08 0.58 0.30 -0.55 8.37 8.77 2db8A15 LEU 48 HA 0.20 0.28 0.78 -0.75 4.35 4.85 2db8A15 LEU 48 HB2 0.06 0.02 -0.06 -0.04 1.64 1.62 2db8A15 LEU 48 HB3 0.03 -0.01 -0.06 -0.04 1.64 1.57 2db8A15 LEU 48 HG 0.13 0.30 -0.09 -0.04 1.64 1.94 2db8A15 LEU 48 HD13 0.10 -0.03 -0.14 -0.04 0.93 0.82 2db8A15 LEU 48 HD23 -0.16 -0.01 -0.09 -0.04 0.89 0.59 2db8A15 ASP 49 H -0.03 0.30 0.28 -0.55 8.40 8.39 2db8A15 ASP 49 HA -0.14 0.24 0.86 -0.75 4.63 4.84 2db8A15 ASP 49 HB2 -0.32 -0.11 0.22 -0.04 2.71 2.45 2db8A15 ASP 49 HB3 -0.82 0.18 0.02 -0.04 2.70 2.04 2db8A15 ASP 50 H -0.11 0.16 0.18 -0.55 8.40 8.08 2db8A15 ASP 50 HA 0.16 0.24 0.61 -0.75 4.63 4.88 2db8A15 ASP 50 HB2 -0.06 0.07 0.21 -0.04 2.71 2.89 2db8A15 ASP 50 HB3 -0.02 0.06 0.11 -0.04 2.70 2.82 2db8A15 GLY 51 H -0.22 0.11 -0.82 -0.55 8.43 6.95 2db8A15 GLY 51 HA2 -0.70 0.14 0.34 -0.51 4.01 3.28 2db8A15 GLY 51 HA3 -1.09 0.11 0.27 -0.51 4.01 2.78 2db8A15 ASN 52 H -0.24 -0.22 -0.34 -0.55 8.53 7.19 2db8A15 ASN 52 HA -0.16 0.29 0.80 -0.75 4.76 4.93 2db8A15 ASN 52 HB2 -0.15 -0.19 0.01 -0.04 2.88 2.51 2db8A15 ASN 52 HB3 -0.11 0.04 -0.08 -0.04 2.79 2.59 2db8A15 ASN 52 HD21 -0.09 0.02 -0.01 -0.04 7.03 6.90 2db8A15 ASN 52 HD22 -0.09 -0.01 -0.01 -0.04 7.74 7.59 2db8A15 GLY 53 H -0.22 -0.19 0.04 -0.55 8.43 7.52 2db8A15 GLY 53 HA2 -0.15 0.01 0.21 -0.51 4.01 3.57 2db8A15 GLY 53 HA3 -0.09 0.25 0.73 -0.51 4.01 4.39 2db8A15 GLY 54 H -0.24 -0.15 -0.01 -0.55 8.43 7.48 2db8A15 GLY 54 HA2 -0.07 0.29 0.88 -0.51 4.01 4.60 2db8A15 GLY 54 HA3 -0.11 -0.06 0.35 -0.51 4.01 3.68 2db8A15 GLN 55 H -0.11 0.08 0.14 -0.55 8.47 8.03 2db8A15 GLN 55 HA 0.10 0.21 0.71 -0.75 4.36 4.63 2db8A15 GLN 55 HB2 0.05 0.08 0.06 -0.04 2.15 2.30 2db8A15 GLN 55 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 2db8A15 GLN 55 HG2 -0.05 -0.05 -0.11 -0.04 2.40 2.14 2db8A15 GLN 55 HG3 -0.01 0.06 -0.06 -0.04 2.39 2.35 2db8A15 GLN 55 HE21 -0.00 0.05 0.00 -0.04 6.97 6.98 2db8A15 GLN 55 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 2db8A15 PHE 56 H 0.34 0.20 0.13 -0.55 8.34 8.46 2db8A15 PHE 56 HA -0.05 0.13 0.73 -0.75 4.62 4.68 2db8A15 PHE 56 HB2 -0.22 0.03 -0.03 -0.04 3.15 2.89 2db8A15 PHE 56 HB3 -0.14 -0.03 -0.18 -0.04 3.06 2.67 2db8A15 PHE 56 HD2 -0.09 -0.02 -0.09 -0.04 7.28 7.04 2db8A15 PHE 56 HE2 -0.05 0.03 -0.17 -0.04 7.38 7.15 2db8A15 PHE 56 HZ -0.04 -0.00 -0.13 -0.04 7.32 7.11 2db8A15 ARG 57 H 0.05 0.35 0.13 -0.55 8.46 8.44 2db8A15 ARG 57 HA 0.04 0.19 0.95 -0.75 4.34 4.76 2db8A15 ARG 57 HB2 0.01 0.03 0.08 -0.04 1.90 1.99 2db8A15 ARG 57 HB3 0.01 -0.03 -0.07 -0.04 1.80 1.67 2db8A15 ARG 57 HG2 0.02 0.01 -0.03 -0.04 1.67 1.63 2db8A15 ARG 57 HG3 0.01 0.02 -0.03 -0.04 1.67 1.63 2db8A15 ARG 57 HD2 -0.02 -0.11 0.14 -0.04 3.22 3.19 2db8A15 ARG 57 HD3 -0.00 0.04 0.09 -0.04 3.22 3.32 2db8A15 GLU 58 H 0.02 0.11 0.15 -0.55 8.60 8.33 2db8A15 GLU 58 HA 0.02 0.35 0.62 -0.75 4.29 4.51 2db8A15 GLU 58 HB2 -0.01 -0.03 0.14 -0.04 2.09 2.15 2db8A15 GLU 58 HB3 -0.02 -0.01 -0.05 -0.04 1.99 1.86 2db8A15 GLU 58 HG2 -0.08 -0.01 0.00 -0.04 2.34 2.22 2db8A15 GLU 58 HG3 -0.02 0.11 0.03 -0.04 2.34 2.42 2db8A15 VAL 59 H 0.05 0.38 0.14 -0.55 8.24 8.26 2db8A15 VAL 59 HA 0.05 0.22 0.87 -0.75 4.13 4.52 2db8A15 VAL 59 HB 0.06 -0.00 -0.03 -0.04 2.12 2.11 2db8A15 VAL 59 HG13 0.03 0.01 -0.18 -0.04 0.97 0.80 2db8A15 VAL 59 HG23 0.09 -0.00 -0.31 -0.04 0.95 0.69 2db8A15 TYR 60 H 0.12 0.12 0.19 -0.55 8.29 8.16 2db8A15 TYR 60 HA 0.04 0.16 0.59 -0.75 4.56 4.60 2db8A15 TYR 60 HB2 0.07 0.15 -0.00 -0.04 3.06 3.24 2db8A15 TYR 60 HB3 0.08 -0.10 -0.14 -0.04 2.98 2.77 2db8A15 TYR 60 HD2 0.10 -0.03 -0.09 -0.04 7.15 7.09 2db8A15 TYR 60 HE2 0.31 0.05 -0.12 -0.04 6.85 7.05 2db8A15 VAL 61 H -0.45 0.25 0.14 -0.55 8.24 7.63 2db8A15 VAL 61 HA -0.35 0.26 0.96 -0.75 4.13 4.24 2db8A15 VAL 61 HB -0.14 -0.01 0.07 -0.04 2.12 2.00 2db8A15 VAL 61 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.78 2db8A15 VAL 61 HG23 -0.14 0.06 -0.17 -0.04 0.95 0.66 2db8A15 GLY 62 H -0.14 0.46 0.22 -0.55 8.43 8.44 2db8A15 GLY 62 HA2 0.01 0.13 0.42 -0.51 4.01 4.06 2db8A15 GLY 62 HA3 -0.01 -0.01 0.46 -0.51 4.01 3.94 2db8A15 LYS 63 H 0.20 0.15 0.12 -0.55 8.42 8.34 2db8A15 LYS 63 HA 0.28 0.14 0.98 -0.75 4.32 4.97 2db8A15 LYS 63 HB2 0.10 0.10 0.30 -0.04 1.87 2.33 2db8A15 LYS 63 HB3 0.05 0.10 0.09 -0.04 1.79 1.99 2db8A15 LYS 63 HG2 0.07 -0.06 0.07 -0.04 1.46 1.50 2db8A15 LYS 63 HG3 0.11 -0.03 0.04 -0.04 1.46 1.54 2db8A15 LYS 63 HD2 0.05 -0.04 0.07 -0.04 1.69 1.72 2db8A15 LYS 63 HD3 0.05 0.06 0.13 -0.04 1.68 1.88 2db8A15 LYS 63 HE2 0.03 -0.05 0.04 -0.04 2.99 2.97 2db8A15 LYS 63 HE3 0.02 -0.03 0.05 -0.04 2.99 2.99 2db8A15 GLU 64 H 0.53 0.05 -0.04 -0.55 8.60 8.60 2db8A15 GLU 64 HA 0.11 0.26 0.90 -0.75 4.29 4.81 2db8A15 GLU 64 HB2 0.21 -0.00 -0.03 -0.04 2.09 2.23 2db8A15 GLU 64 HB3 0.00 0.01 0.17 -0.04 1.99 2.13 2db8A15 GLU 64 HG2 0.14 0.09 -0.07 -0.04 2.34 2.46 2db8A15 GLU 64 HG3 0.34 -0.18 -0.02 -0.04 2.34 2.44 2db8A15 THR 65 H -0.18 0.16 0.13 -0.55 8.28 7.85 2db8A15 THR 65 HA -0.94 0.23 0.80 -0.75 4.39 3.73 2db8A15 THR 65 HB -0.44 0.13 0.18 -0.04 4.32 4.15 2db8A15 THR 65 HG23 -0.11 -0.02 -0.16 -0.04 1.22 0.89 2db8A15 MET 66 H -0.54 0.03 -0.18 -0.55 8.47 7.24 2db8A15 MET 66 HA -0.77 0.29 0.65 -0.75 4.52 3.93 2db8A15 MET 66 HB2 -0.36 0.20 -0.01 -0.04 2.15 1.94 2db8A15 MET 66 HB3 -0.26 -0.10 -0.01 -0.04 2.03 1.61 2db8A15 MET 66 HG2 -0.17 -0.10 -0.21 -0.04 2.63 2.11 2db8A15 MET 66 HG3 -0.23 0.21 -0.01 -0.04 2.56 2.50 2db8A15 MET 66 HE3 -0.09 -0.02 -0.09 -0.04 2.10 1.85 2db8A15 CYS 67 H -0.25 0.52 0.27 -0.55 8.50 8.48 2db8A15 CYS 67 HA -0.21 0.15 0.85 -0.75 4.58 4.62 2db8A15 CYS 67 HB2 -0.62 0.00 -0.20 -0.04 2.97 2.11 2db8A15 CYS 67 HB3 -0.03 -0.04 -0.03 -0.04 2.97 2.83 2db8A15 THR 68 H -0.10 0.22 0.18 -0.55 8.28 8.03 2db8A15 THR 68 HA -0.04 0.36 1.14 -0.75 4.39 5.09 2db8A15 THR 68 HB -0.05 0.01 -0.03 -0.04 4.32 4.21 2db8A15 THR 68 HG23 -0.05 0.04 -0.31 -0.04 1.22 0.87 2db8A15 VAL 69 H -0.04 0.42 0.25 -0.55 8.24 8.31 2db8A15 VAL 69 HA -0.02 0.19 0.92 -0.75 4.13 4.47 2db8A15 VAL 69 HB -0.02 -0.00 -0.05 -0.04 2.12 2.01 2db8A15 VAL 69 HG13 -0.09 -0.04 0.01 -0.04 0.97 0.81 2db8A15 VAL 69 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.80 2db8A15 ASP 70 H -0.02 0.23 0.18 -0.55 8.40 8.24 2db8A15 ASP 70 HA -0.04 0.18 1.00 -0.75 4.63 5.02 2db8A15 ASP 70 HB2 -0.01 0.01 -0.01 -0.04 2.71 2.65 2db8A15 ASP 70 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 2db8A15 GLY 71 H -0.03 0.21 0.20 -0.55 8.43 8.26 2db8A15 GLY 71 HA2 0.01 0.02 0.36 -0.51 4.01 3.90 2db8A15 GLY 71 HA3 0.00 0.12 0.65 -0.51 4.01 4.27 2db8A15 LEU 72 H -0.12 0.20 0.14 -0.55 8.37 8.05 2db8A15 LEU 72 HA -0.15 0.15 0.85 -0.75 4.35 4.45 2db8A15 LEU 72 HB2 -0.27 0.00 -0.08 -0.04 1.64 1.24 2db8A15 LEU 72 HB3 -0.41 0.07 -0.08 -0.04 1.64 1.18 2db8A15 LEU 72 HG -0.18 -0.06 -0.47 -0.04 1.64 0.88 2db8A15 LEU 72 HD13 -0.21 -0.02 -0.27 -0.04 0.93 0.38 2db8A15 LEU 72 HD23 -0.41 0.00 -0.15 -0.04 0.89 0.30 2db8A15 HIS 73 H 0.19 0.09 0.06 -0.55 8.41 8.21 2db8A15 HIS 73 HA 0.14 0.01 0.31 -0.75 4.63 4.34 2db8A15 HIS 73 HB2 0.24 -0.01 0.07 -0.04 3.26 3.52 2db8A15 HIS 73 HB3 0.27 0.04 -0.11 -0.04 3.20 3.36 2db8A15 HIS 73 HD2 0.10 -0.02 0.01 -0.04 6.97 7.02 2db8A15 HIS 73 HE1 0.04 0.02 0.01 -0.04 7.75 7.77 2db8A15 PHE 74 H -0.48 0.09 0.13 -0.55 8.34 7.53 2db8A15 PHE 74 HA 0.01 0.24 0.83 -0.75 4.62 4.95 2db8A15 PHE 74 HB2 -0.19 -0.07 0.09 -0.04 3.15 2.95 2db8A15 PHE 74 HB3 -0.06 -0.05 0.02 -0.04 3.06 2.93 2db8A15 PHE 74 HD2 -0.06 0.13 -0.06 -0.04 7.28 7.26 2db8A15 PHE 74 HE2 -0.01 0.07 0.00 -0.04 7.38 7.41 2db8A15 PHE 74 HZ 0.00 -0.10 0.01 -0.04 7.32 7.19 2db8A15 ASN 75 H 0.17 0.29 -0.29 -0.55 8.53 8.16 2db8A15 ASN 75 HA 0.09 0.14 0.10 -0.75 4.76 4.34 2db8A15 ASN 75 HB2 0.09 -0.18 -0.15 -0.04 2.88 2.60 2db8A15 ASN 75 HB3 0.09 0.12 0.08 -0.04 2.79 3.04 2db8A15 ASN 75 HD21 0.04 -0.01 0.03 -0.04 7.03 7.05 2db8A15 ASN 75 HD22 0.05 0.05 0.15 -0.04 7.74 7.95 2db8A15 SER 76 H 0.11 0.10 -0.39 -0.55 8.46 7.73 2db8A15 SER 76 HA 0.01 0.08 0.65 -0.75 4.49 4.48 2db8A15 SER 76 HB2 0.29 -0.08 -0.33 -0.04 3.95 3.79 2db8A15 SER 76 HB3 -0.18 0.08 -0.11 -0.04 3.93 3.68 2db8A15 THR 77 H -0.05 0.16 0.09 -0.55 8.28 7.92 2db8A15 THR 77 HA 0.02 0.11 0.52 -0.75 4.39 4.29 2db8A15 THR 77 HB -0.06 0.03 0.04 -0.04 4.32 4.29 2db8A15 THR 77 HG23 0.00 -0.01 -0.20 -0.04 1.22 0.97 2db8A15 TYR 78 H 0.12 0.39 0.30 -0.55 8.29 8.56 2db8A15 TYR 78 HA -0.04 0.06 0.92 -0.75 4.56 4.75 2db8A15 TYR 78 HB2 -0.02 0.12 0.11 -0.04 3.06 3.23 2db8A15 TYR 78 HB3 -0.01 -0.03 -0.04 -0.04 2.98 2.86 2db8A15 TYR 78 HD2 -0.03 0.06 -0.03 -0.04 7.15 7.11 2db8A15 TYR 78 HE2 0.00 0.09 -0.02 -0.04 6.85 6.88 2db8A15 ASN 79 H 0.14 0.06 0.14 -0.55 8.53 8.33 2db8A15 ASN 79 HA 0.15 0.43 1.02 -0.75 4.76 5.60 2db8A15 ASN 79 HB2 0.14 -0.11 0.07 -0.04 2.88 2.95 2db8A15 ASN 79 HB3 0.32 0.08 -0.06 -0.04 2.79 3.09 2db8A15 ASN 79 HD21 -0.12 -0.18 -0.10 -0.04 7.03 6.59 2db8A15 ASN 79 HD22 -0.06 0.12 -0.30 -0.04 7.74 7.46 2db8A15 ALA 80 H 0.12 0.71 0.31 -0.55 8.40 9.00 2db8A15 ALA 80 HA 0.17 0.29 1.12 -0.75 4.34 5.17 2db8A15 ALA 80 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 2db8A15 ARG 81 H -0.01 0.43 0.24 -0.55 8.46 8.56 2db8A15 ARG 81 HA -0.05 0.04 0.48 -0.75 4.34 4.06 2db8A15 ARG 81 HB2 -0.18 0.05 0.04 -0.04 1.90 1.77 2db8A15 ARG 81 HB3 -0.32 0.10 -0.35 -0.04 1.80 1.19 2db8A15 ARG 81 HG2 -0.50 -0.06 -0.03 -0.04 1.67 1.04 2db8A15 ARG 81 HG3 -0.63 0.02 -0.18 -0.04 1.67 0.83 2db8A15 ARG 81 HD2 -1.47 -0.03 -0.16 -0.04 3.22 1.52 2db8A15 ARG 81 HD3 -1.97 -0.01 -0.09 -0.04 3.22 1.11 2db8A15 VAL 82 H -0.03 0.15 0.14 -0.55 8.24 7.95 2db8A15 VAL 82 HA -0.11 0.28 1.03 -0.75 4.13 4.57 2db8A15 VAL 82 HB -0.23 -0.10 -0.03 -0.04 2.12 1.71 2db8A15 VAL 82 HG13 -0.12 -0.01 -0.15 -0.04 0.97 0.65 2db8A15 VAL 82 HG23 -1.11 0.03 -0.18 -0.04 0.95 -0.35 2db8A15 LYS 83 H -0.09 0.52 0.32 -0.55 8.42 8.62 2db8A15 LYS 83 HA -0.00 0.20 0.74 -0.75 4.32 4.50 2db8A15 LYS 83 HB2 -0.11 0.13 0.00 -0.04 1.87 1.85 2db8A15 LYS 83 HB3 0.03 -0.07 -0.25 -0.04 1.79 1.46 2db8A15 LYS 83 HG2 0.24 -0.01 -0.08 -0.04 1.46 1.57 2db8A15 LYS 83 HG3 0.01 -0.10 -0.06 -0.04 1.46 1.27 2db8A15 LYS 83 HD2 -0.21 0.17 0.01 -0.04 1.69 1.62 2db8A15 LYS 83 HD3 -0.69 -0.06 -0.04 -0.04 1.68 0.86 2db8A15 LYS 83 HE2 -0.15 -0.03 -0.04 -0.04 2.99 2.73 2db8A15 LYS 83 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 2db8A15 ALA 84 H -0.01 0.21 0.16 -0.55 8.40 8.21 2db8A15 ALA 84 HA -0.05 0.22 1.08 -0.75 4.34 4.83 2db8A15 ALA 84 HB3 -0.04 0.06 -0.04 -0.04 1.41 1.34 2db8A15 PHE 85 H -0.24 0.49 0.36 -0.55 8.34 8.39 2db8A15 PHE 85 HA -0.10 0.02 0.61 -0.75 4.62 4.40 2db8A15 PHE 85 HB2 -0.08 0.22 0.24 -0.04 3.15 3.48 2db8A15 PHE 85 HB3 -0.10 0.01 -0.27 -0.04 3.06 2.66 2db8A15 PHE 85 HD2 -0.09 0.04 -0.19 -0.04 7.28 7.00 2db8A15 PHE 85 HE2 -0.07 -0.02 -0.24 -0.04 7.38 7.01 2db8A15 PHE 85 HZ -0.06 -0.00 -0.13 -0.04 7.32 7.08 2db8A15 ASN 86 H 0.01 0.41 0.15 -0.55 8.53 8.55 2db8A15 ASN 86 HA -0.33 0.15 0.55 -0.75 4.76 4.38 2db8A15 ASN 86 HB2 -0.15 -0.09 0.24 -0.04 2.88 2.84 2db8A15 ASN 86 HB3 -0.26 -0.10 -0.01 -0.04 2.79 2.38 2db8A15 ASN 86 HD21 -0.12 0.12 0.04 -0.04 7.03 7.03 2db8A15 ASN 86 HD22 -0.07 0.15 -0.07 -0.04 7.74 7.71 2db8A15 LYS 87 H -0.08 0.11 0.14 -0.55 8.42 8.04 2db8A15 LYS 87 HA -0.01 0.10 0.32 -0.75 4.32 3.98 2db8A15 LYS 87 HB2 -0.04 -0.07 0.16 -0.04 1.87 1.88 2db8A15 LYS 87 HB3 -0.03 -0.01 0.05 -0.04 1.79 1.76 2db8A15 LYS 87 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.41 2db8A15 LYS 87 HG3 -0.01 0.08 0.03 -0.04 1.46 1.52 2db8A15 LYS 87 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 2db8A15 LYS 87 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.57 2db8A15 LYS 87 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 2db8A15 LYS 87 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 2db8A15 THR 88 H -0.03 -0.09 -0.35 -0.55 8.28 7.26 2db8A15 THR 88 HA -0.01 0.06 0.32 -0.75 4.39 4.01 2db8A15 THR 88 HB -0.03 -0.20 -0.06 -0.04 4.32 4.00 2db8A15 THR 88 HG23 -0.02 0.05 -0.12 -0.04 1.22 1.10 2db8A15 GLY 89 H -0.01 -0.06 -0.16 -0.55 8.43 7.66 2db8A15 GLY 89 HA2 0.01 0.14 0.42 -0.51 4.01 4.08 2db8A15 GLY 89 HA3 -0.01 -0.02 0.45 -0.51 4.01 3.93 2db8A15 VAL 90 H -0.02 0.26 0.20 -0.55 8.24 8.13 2db8A15 VAL 90 HA 0.03 0.10 0.78 -0.75 4.13 4.29 2db8A15 VAL 90 HB -0.10 0.11 0.02 -0.04 2.12 2.11 2db8A15 VAL 90 HG13 -0.01 0.04 0.05 -0.04 0.97 1.01 2db8A15 VAL 90 HG23 -0.05 -0.03 -0.14 -0.04 0.95 0.69 2db8A15 SER 91 H -0.05 0.54 0.32 -0.55 8.46 8.73 2db8A15 SER 91 HA -0.06 0.15 0.94 -0.75 4.49 4.76 2db8A15 SER 91 HB2 -0.04 -0.01 0.12 -0.04 3.95 3.98 2db8A15 SER 91 HB3 -0.04 0.05 0.07 -0.04 3.93 3.97 2db8A15 PRO 92 HA -0.23 -0.01 0.47 -0.51 4.44 4.17 2db8A15 PRO 92 HB2 -0.04 0.15 0.03 -0.04 2.28 2.38 2db8A15 PRO 92 HB3 -0.07 -0.02 0.12 -0.04 2.02 2.01 2db8A15 PRO 92 HG2 -0.03 0.05 0.14 -0.04 2.03 2.15 2db8A15 PRO 92 HG3 -0.03 0.01 0.11 -0.04 2.03 2.07 2db8A15 PRO 92 HD2 -0.04 0.07 0.24 -0.04 3.68 3.91 2db8A15 PRO 92 HD3 -0.06 0.13 0.21 -0.04 3.65 3.90 2db8A15 TYR 93 H -0.28 0.02 0.15 -0.55 8.29 7.63 2db8A15 TYR 93 HA -0.07 0.10 0.27 -0.75 4.56 4.10 2db8A15 TYR 93 HB2 -0.12 -0.03 0.03 -0.04 3.06 2.90 2db8A15 TYR 93 HB3 -0.14 -0.02 0.03 -0.04 2.98 2.81 2db8A15 TYR 93 HD2 -0.11 0.00 -0.15 -0.04 7.15 6.85 2db8A15 TYR 93 HE2 -0.08 0.00 -0.08 -0.04 6.85 6.66 2db8A15 SER 94 H 0.09 0.08 0.13 -0.55 8.46 8.21 2db8A15 SER 94 HA 0.03 0.19 0.74 -0.75 4.49 4.70 2db8A15 SER 94 HB2 0.03 -0.12 0.22 -0.04 3.95 4.04 2db8A15 SER 94 HB3 0.04 0.31 0.19 -0.04 3.93 4.42 2db8A15 LYS 95 H 0.02 0.11 0.16 -0.55 8.42 8.15 2db8A15 LYS 95 HA 0.00 -0.01 0.41 -0.75 4.32 3.97 2db8A15 LYS 95 HB2 0.01 -0.01 0.15 -0.04 1.87 1.99 2db8A15 LYS 95 HB3 0.02 0.00 0.18 -0.04 1.79 1.95 2db8A15 LYS 95 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 2db8A15 LYS 95 HG3 0.01 0.19 -0.21 -0.04 1.46 1.41 2db8A15 LYS 95 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 2db8A15 LYS 95 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 2db8A15 LYS 95 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 2db8A15 LYS 95 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 2db8A15 THR 96 H -0.02 0.06 0.21 -0.55 8.28 7.98 2db8A15 THR 96 HA -0.05 0.08 0.38 -0.75 4.39 4.04 2db8A15 THR 96 HB 0.02 -0.04 0.07 -0.04 4.32 4.33 2db8A15 THR 96 HG23 0.08 0.00 -0.11 -0.04 1.22 1.15 2db8A15 LEU 97 H 0.02 0.49 0.30 -0.55 8.37 8.64 2db8A15 LEU 97 HA 0.03 0.17 0.98 -0.75 4.35 4.78 2db8A15 LEU 97 HB2 0.03 0.09 0.02 -0.04 1.64 1.74 2db8A15 LEU 97 HB3 0.04 0.00 0.11 -0.04 1.64 1.75 2db8A15 LEU 97 HG 0.05 -0.01 -0.46 -0.04 1.64 1.17 2db8A15 LEU 97 HD13 0.03 0.01 -0.03 -0.04 0.93 0.89 2db8A15 LEU 97 HD23 0.05 -0.04 -0.14 -0.04 0.89 0.71 2db8A15 VAL 98 H 0.04 0.21 0.17 -0.55 8.24 8.11 2db8A15 VAL 98 HA 0.07 0.37 0.99 -0.75 4.13 4.81 2db8A15 VAL 98 HB 0.03 -0.01 0.07 -0.04 2.12 2.17 2db8A15 VAL 98 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.84 2db8A15 VAL 98 HG23 0.05 0.01 -0.12 -0.04 0.95 0.85 2db8A15 LEU 99 H 0.08 0.51 0.26 -0.55 8.37 8.67 2db8A15 LEU 99 HA 0.03 0.17 0.91 -0.75 4.35 4.71 2db8A15 LEU 99 HB2 0.03 0.05 -0.10 -0.04 1.64 1.58 2db8A15 LEU 99 HB3 0.03 0.05 -0.10 -0.04 1.64 1.58 2db8A15 LEU 99 HG 0.15 -0.07 0.12 -0.04 1.64 1.79 2db8A15 LEU 99 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.74 2db8A15 LEU 99 HD23 0.06 0.02 -0.25 -0.04 0.89 0.68 2db8A15 GLN 100 H 0.03 0.19 0.07 -0.55 8.47 8.21 2db8A15 GLN 100 HA 0.04 0.04 0.61 -0.75 4.36 4.30 2db8A15 GLN 100 HB2 0.02 -0.00 0.11 -0.04 2.15 2.24 2db8A15 GLN 100 HB3 0.03 0.07 -0.05 -0.04 2.02 2.02 2db8A15 GLN 100 HG2 0.02 0.03 -0.03 -0.04 2.40 2.38 2db8A15 GLN 100 HG3 0.02 -0.02 -0.08 -0.04 2.39 2.27 2db8A15 GLN 100 HE21 0.02 0.04 -0.02 -0.04 6.97 6.97 2db8A15 GLN 100 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2db8A15 THR 101 H 0.05 0.12 0.06 -0.55 8.28 7.96 2db8A15 THR 101 HA 0.01 0.22 0.81 -0.75 4.39 4.67 2db8A15 THR 101 HB -0.04 0.07 0.09 -0.04 4.32 4.39 2db8A15 THR 101 HG23 -0.02 0.06 -0.11 -0.04 1.22 1.11 2db8A15 SER 102 H 0.06 0.27 0.15 -0.55 8.46 8.40 2db8A15 SER 102 HA 0.07 0.11 0.78 -0.75 4.49 4.69 2db8A15 SER 102 HB2 0.11 0.13 0.05 -0.04 3.95 4.20 2db8A15 SER 102 HB3 0.08 -0.01 0.04 -0.04 3.93 4.00 2db8A15 GLU 103 H 0.07 0.10 0.12 -0.55 8.60 8.35 2db8A15 GLU 103 HA 0.09 -0.05 0.30 -0.75 4.29 3.87 2db8A15 GLU 103 HB2 0.01 0.02 -0.03 -0.04 2.09 2.04 2db8A15 GLU 103 HB3 0.03 0.00 0.11 -0.04 1.99 2.10 2db8A15 GLU 103 HG2 0.04 -0.08 0.02 -0.04 2.34 2.27 2db8A15 GLU 103 HG3 0.01 0.07 -0.37 -0.04 2.34 2.02 2db8A15 GLY 104 H -0.01 0.04 0.10 -0.55 8.43 8.01 2db8A15 GLY 104 HA2 -0.76 0.17 0.46 -0.51 4.01 3.36 2db8A15 GLY 104 HA3 -0.58 -0.04 0.36 -0.51 4.01 3.24 2db8A15 SER 105 H -0.14 0.03 -0.01 -0.55 8.46 7.79 2db8A15 SER 105 HA -0.12 0.09 0.54 -0.75 4.49 4.25 2db8A15 SER 105 HB2 -0.09 -0.01 0.07 -0.04 3.95 3.87 2db8A15 SER 105 HB3 -0.06 -0.03 0.14 -0.04 3.93 3.93 2db8A15 GLY 106 H -0.06 0.20 0.19 -0.55 8.43 8.22 2db8A15 GLY 106 HA2 -0.01 0.15 0.68 -0.51 4.01 4.32 2db8A15 GLY 106 HA3 -0.01 0.03 0.25 -0.51 4.01 3.76 2db8A15 PRO 107 HA -0.02 0.01 0.41 -0.51 4.44 4.34 2db8A15 PRO 107 HB2 -0.01 0.06 -0.10 -0.04 2.28 2.20 2db8A15 PRO 107 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 2db8A15 PRO 107 HG2 -0.00 -0.00 0.09 -0.04 2.03 2.07 2db8A15 PRO 107 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 2db8A15 PRO 107 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 2db8A15 PRO 107 HD3 -0.01 0.23 0.21 -0.04 3.65 4.03 2db8A15 SER 108 H -0.01 0.10 0.16 -0.55 8.46 8.16 2db8A15 SER 108 HA -0.01 0.00 0.39 -0.75 4.49 4.11 2db8A15 SER 108 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 2db8A15 SER 108 HB3 -0.02 -0.01 0.15 -0.04 3.93 4.02 2db8A15 SER 109 H -0.01 0.08 0.28 -0.55 8.46 8.26 2db8A15 SER 109 HA -0.00 0.12 0.55 -0.75 4.49 4.40 2db8A15 SER 109 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.94 2db8A15 SER 109 HB3 -0.00 -0.10 0.12 -0.04 3.93 3.90 2db8A15 GLY 110 H -0.00 0.08 0.06 -0.55 8.43 8.02 2db8A15 GLY 110 HA2 -0.00 0.03 0.17 -0.51 4.01 3.70 2db8A15 GLY 110 HA3 -0.01 0.26 0.72 -0.51 4.01 4.48