============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 18 0.840 17.114 0.540 -2.594 -99.200 -91.000 TRP 27 1.040 -12.301 -2.605 0.250 -99.200 -91.000 TRP6 27 1.020 -14.429 -1.612 0.481 -99.200 -91.000 PHE 37 1.000 2.392 -10.145 -2.104 -99.200 -91.000 HIS 44 0.900 13.845 1.853 6.634 -99.200 -91.000 HIS 51 0.900 4.747 4.587 4.784 -99.200 -91.000 PHE 52 1.000 -1.853 -1.834 4.523 -99.200 -91.000 TYR 54 0.840 -6.022 4.038 5.598 -99.200 -91.000 PHE 65 1.000 2.658 4.008 -2.950 -99.200 -91.000 HIS 87 0.900 -10.241 -13.200 0.687 -99.200 -91.000 TYR 89 0.840 -4.754 -13.976 -8.793 -99.200 -91.000 PHE 93 1.000 1.126 -1.891 -10.724 -99.200 -91.000 HIS 96 0.900 9.169 7.922 -7.528 -99.200 -91.000 TRP 102 1.040 1.964 11.649 -5.299 -99.200 -91.000 TRP6 102 1.020 -0.394 11.646 -5.354 -99.200 -91.000 HIS 106 0.900 -1.808 15.250 -1.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2db1A5 GLY -6 HA2 0.06 -0.08 0.20 -0.51 4.01 3.68 2db1A5 GLY -6 HA3 0.11 -0.01 0.11 -0.51 4.01 3.71 2db1A5 SER -5 H 0.04 0.08 0.07 -0.55 8.46 8.10 2db1A5 SER -5 HA 0.01 0.02 0.46 -0.75 4.49 4.22 2db1A5 SER -5 HB2 0.00 -0.02 0.01 -0.04 3.95 3.91 2db1A5 SER -5 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 2db1A5 SER -4 H -0.02 0.22 0.22 -0.55 8.46 8.33 2db1A5 SER -4 HA -0.01 0.02 0.49 -0.75 4.49 4.24 2db1A5 SER -4 HB2 0.04 0.12 -0.44 -0.04 3.95 3.62 2db1A5 SER -4 HB3 0.06 0.02 -0.10 -0.04 3.93 3.86 2db1A5 GLY -3 H -0.02 0.11 0.11 -0.55 8.43 8.09 2db1A5 GLY -3 HA2 -0.03 -0.05 0.38 -0.51 4.01 3.80 2db1A5 GLY -3 HA3 -0.02 0.06 0.33 -0.51 4.01 3.87 2db1A5 SER -2 H -0.03 0.03 0.16 -0.55 8.46 8.07 2db1A5 SER -2 HA -0.02 0.17 0.72 -0.75 4.49 4.60 2db1A5 SER -2 HB2 -0.04 -0.14 0.14 -0.04 3.95 3.86 2db1A5 SER -2 HB3 -0.09 0.06 0.09 -0.04 3.93 3.95 2db1A5 SER -1 H 0.00 0.06 0.14 -0.55 8.46 8.12 2db1A5 SER -1 HA -0.00 0.21 0.89 -0.75 4.49 4.84 2db1A5 SER -1 HB2 0.02 0.05 0.02 -0.04 3.95 4.00 2db1A5 SER -1 HB3 0.01 -0.08 0.18 -0.04 3.93 4.00 2db1A5 GLY 0 H -0.01 0.28 0.08 -0.55 8.43 8.24 2db1A5 GLY 0 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 2db1A5 GLY 0 HA3 -0.01 0.08 0.99 -0.51 4.01 4.56 2db1A5 MET 1 H -0.02 0.10 0.11 -0.55 8.47 8.12 2db1A5 MET 1 HA -0.01 0.21 0.91 -0.75 4.52 4.88 2db1A5 MET 1 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.06 2db1A5 MET 1 HB3 -0.01 0.09 0.01 -0.04 2.03 2.07 2db1A5 MET 1 HG2 -0.01 0.03 0.07 -0.04 2.63 2.68 2db1A5 MET 1 HG3 -0.01 0.02 0.11 -0.04 2.56 2.64 2db1A5 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.07 2db1A5 MET 2 H -0.01 0.10 0.10 -0.55 8.47 8.11 2db1A5 MET 2 HA -0.02 0.05 0.37 -0.75 4.52 4.17 2db1A5 MET 2 HB2 -0.01 0.00 0.11 -0.04 2.15 2.21 2db1A5 MET 2 HB3 -0.01 0.06 -0.02 -0.04 2.03 2.01 2db1A5 MET 2 HG2 -0.01 0.08 0.07 -0.04 2.63 2.73 2db1A5 MET 2 HG3 -0.02 -0.03 0.11 -0.04 2.56 2.58 2db1A5 MET 2 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.06 2db1A5 LEU 3 H -0.02 0.07 0.11 -0.55 8.37 7.99 2db1A5 LEU 3 HA -0.02 0.03 0.35 -0.75 4.35 3.95 2db1A5 LEU 3 HB2 -0.02 -0.04 0.19 -0.04 1.64 1.73 2db1A5 LEU 3 HB3 -0.01 0.06 0.02 -0.04 1.64 1.66 2db1A5 LEU 3 HG -0.02 0.01 0.03 -0.04 1.64 1.63 2db1A5 LEU 3 HD13 -0.03 0.01 0.00 -0.04 0.93 0.88 2db1A5 LEU 3 HD23 -0.04 -0.03 0.06 -0.04 0.89 0.84 2db1A5 GLY 4 H -0.02 0.18 0.09 -0.55 8.43 8.13 2db1A5 GLY 4 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.89 2db1A5 GLY 4 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 2db1A5 PRO 5 HA -0.01 0.10 0.43 -0.51 4.44 4.45 2db1A5 PRO 5 HB2 -0.01 -0.08 0.13 -0.04 2.28 2.28 2db1A5 PRO 5 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 2db1A5 PRO 5 HG2 -0.01 -0.03 -0.02 -0.04 2.03 1.92 2db1A5 PRO 5 HG3 -0.01 0.04 0.05 -0.04 2.03 2.06 2db1A5 PRO 5 HD2 -0.01 0.40 0.09 -0.04 3.68 4.11 2db1A5 PRO 5 HD3 -0.01 0.11 0.09 -0.04 3.65 3.80 2db1A5 GLU 6 H -0.01 0.10 0.16 -0.55 8.60 8.30 2db1A5 GLU 6 HA -0.02 0.04 0.39 -0.75 4.29 3.94 2db1A5 GLU 6 HB2 -0.02 -0.10 0.18 -0.04 2.09 2.11 2db1A5 GLU 6 HB3 -0.03 0.17 0.05 -0.04 1.99 2.14 2db1A5 GLU 6 HG2 -0.00 -0.06 0.14 -0.04 2.34 2.38 2db1A5 GLU 6 HG3 -0.00 0.00 0.09 -0.04 2.34 2.39 2db1A5 GLY 7 H -0.02 -0.09 -0.28 -0.55 8.43 7.49 2db1A5 GLY 7 HA2 -0.03 -0.09 0.31 -0.51 4.01 3.69 2db1A5 GLY 7 HA3 -0.04 0.14 0.46 -0.51 4.01 4.06 2db1A5 GLY 8 H -0.03 0.09 0.25 -0.55 8.43 8.19 2db1A5 GLY 8 HA2 -0.03 0.15 0.71 -0.51 4.01 4.33 2db1A5 GLY 8 HA3 -0.02 0.08 0.43 -0.51 4.01 3.99 2db1A5 GLU 9 H -0.03 -0.02 0.16 -0.55 8.60 8.16 2db1A5 GLU 9 HA 0.00 -0.21 0.53 -0.75 4.29 3.85 2db1A5 GLU 9 HB2 0.05 -0.14 0.24 -0.04 2.09 2.19 2db1A5 GLU 9 HB3 -0.00 -0.03 0.23 -0.04 1.99 2.15 2db1A5 GLU 9 HG2 -0.07 0.02 0.03 -0.04 2.34 2.28 2db1A5 GLU 9 HG3 -0.06 0.05 0.02 -0.04 2.34 2.30 2db1A5 GLY 10 H -0.02 -0.22 0.34 -0.55 8.43 7.98 2db1A5 GLY 10 HA2 -0.30 0.20 0.63 -0.51 4.01 4.03 2db1A5 GLY 10 HA3 -0.14 0.15 0.29 -0.51 4.01 3.80 2db1A5 TYR 11 H -0.43 0.19 0.08 -0.55 8.29 7.59 2db1A5 TYR 11 HA 0.04 0.04 0.45 -0.75 4.56 4.34 2db1A5 TYR 11 HB2 0.02 0.01 0.02 -0.04 3.06 3.06 2db1A5 TYR 11 HB3 0.03 0.01 -0.02 -0.04 2.98 2.96 2db1A5 TYR 11 HD2 0.02 0.13 -0.20 -0.04 7.15 7.06 2db1A5 TYR 11 HE2 0.01 0.10 0.05 -0.04 6.85 6.97 2db1A5 VAL 12 H 0.14 0.31 0.45 -0.55 8.24 8.58 2db1A5 VAL 12 HA 0.11 0.35 0.99 -0.75 4.13 4.82 2db1A5 VAL 12 HB 0.09 0.03 -0.36 -0.04 2.12 1.83 2db1A5 VAL 12 HG13 0.18 -0.00 -0.09 -0.04 0.97 1.02 2db1A5 VAL 12 HG23 0.03 0.02 -0.45 -0.04 0.95 0.51 2db1A5 VAL 13 H 0.07 0.48 0.37 -0.55 8.24 8.60 2db1A5 VAL 13 HA 0.02 0.17 1.03 -0.75 4.13 4.59 2db1A5 VAL 13 HB -0.02 0.01 -0.05 -0.04 2.12 2.01 2db1A5 VAL 13 HG13 0.04 -0.00 -0.18 -0.04 0.97 0.79 2db1A5 VAL 13 HG23 -0.00 0.03 -0.08 -0.04 0.95 0.85 2db1A5 LYS 14 H -0.08 0.78 0.35 -0.55 8.42 8.92 2db1A5 LYS 14 HA -0.60 0.19 0.91 -0.75 4.32 4.06 2db1A5 LYS 14 HB2 -1.10 -0.02 -0.07 -0.04 1.87 0.63 2db1A5 LYS 14 HB3 -0.17 0.04 0.08 -0.04 1.79 1.70 2db1A5 LYS 14 HG2 -0.06 0.02 -0.54 -0.04 1.46 0.84 2db1A5 LYS 14 HG3 -0.59 -0.05 -0.17 -0.04 1.46 0.61 2db1A5 LYS 14 HD2 -0.20 0.01 -0.11 -0.04 1.69 1.35 2db1A5 LYS 14 HD3 -0.14 -0.01 -0.15 -0.04 1.68 1.34 2db1A5 LYS 14 HE2 -0.31 -0.02 -0.12 -0.04 2.99 2.50 2db1A5 LYS 14 HE3 -0.21 -0.01 -0.11 -0.04 2.99 2.62 2db1A5 LEU 15 H -0.31 0.56 0.22 -0.55 8.37 8.30 2db1A5 LEU 15 HA -0.19 0.26 0.92 -0.75 4.35 4.59 2db1A5 LEU 15 HB2 -0.29 0.06 0.17 -0.04 1.64 1.53 2db1A5 LEU 15 HB3 -0.34 0.00 -0.09 -0.04 1.64 1.17 2db1A5 LEU 15 HG -0.23 -0.01 -0.27 -0.04 1.64 1.08 2db1A5 LEU 15 HD13 -0.43 -0.01 -0.14 -0.04 0.93 0.31 2db1A5 LEU 15 HD23 -0.36 -0.00 -0.24 -0.04 0.89 0.24 2db1A5 ARG 16 H -0.10 0.66 0.31 -0.55 8.46 8.78 2db1A5 ARG 16 HA -0.01 0.20 0.86 -0.75 4.34 4.64 2db1A5 ARG 16 HB2 0.28 0.04 -0.05 -0.04 1.90 2.13 2db1A5 ARG 16 HB3 0.16 -0.01 0.00 -0.04 1.80 1.91 2db1A5 ARG 16 HG2 0.07 -0.13 0.07 -0.04 1.67 1.64 2db1A5 ARG 16 HG3 0.06 -0.00 -0.04 -0.04 1.67 1.65 2db1A5 ARG 16 HD2 0.07 0.01 -0.03 -0.04 3.22 3.22 2db1A5 ARG 16 HD3 0.27 0.02 -0.05 -0.04 3.22 3.42 2db1A5 GLY 17 H 0.04 0.15 0.12 -0.55 8.43 8.19 2db1A5 GLY 17 HA2 0.05 0.00 0.35 -0.51 4.01 3.90 2db1A5 GLY 17 HA3 0.04 0.14 0.60 -0.51 4.01 4.28 2db1A5 LEU 18 H 0.02 0.12 -0.09 -0.55 8.37 7.87 2db1A5 LEU 18 HA -0.01 0.12 0.50 -0.75 4.35 4.21 2db1A5 LEU 18 HB2 0.04 0.17 0.07 -0.04 1.64 1.88 2db1A5 LEU 18 HB3 0.06 -0.06 -0.03 -0.04 1.64 1.57 2db1A5 LEU 18 HG -0.11 -0.06 -0.36 -0.04 1.64 1.07 2db1A5 LEU 18 HD13 -0.16 0.03 -0.10 -0.04 0.93 0.67 2db1A5 LEU 18 HD23 -0.19 -0.02 -0.17 -0.04 0.89 0.47 2db1A5 PRO 19 HA 0.10 0.13 0.44 -0.51 4.44 4.60 2db1A5 PRO 19 HB2 0.08 -0.17 -0.01 -0.04 2.28 2.14 2db1A5 PRO 19 HB3 -0.06 0.11 0.09 -0.04 2.02 2.12 2db1A5 PRO 19 HG2 0.03 -0.09 -0.00 -0.04 2.03 1.93 2db1A5 PRO 19 HG3 -0.10 0.09 0.02 -0.04 2.03 2.00 2db1A5 PRO 19 HD2 0.01 0.05 0.16 -0.04 3.68 3.87 2db1A5 PRO 19 HD3 -0.04 0.28 0.18 -0.04 3.65 4.02 2db1A5 TRP 20 H 0.29 0.19 0.17 -0.55 7.97 8.07 2db1A5 TRP 20 HA -0.00 0.16 0.42 -0.75 4.62 4.44 2db1A5 TRP 20 HB2 0.03 -0.03 0.12 -0.04 3.23 3.30 2db1A5 TRP 20 HB3 0.01 0.00 0.13 -0.04 3.23 3.34 2db1A5 TRP 20 HD1 0.01 0.02 -0.06 -0.04 7.22 7.16 2db1A5 TRP 20 HE1 0.02 0.07 -0.02 -0.04 10.20 10.23 2db1A5 TRP 20 HE3 0.02 -0.01 0.03 -0.04 7.59 7.58 2db1A5 TRP 20 HZ2 0.02 0.01 -0.03 -0.04 7.44 7.41 2db1A5 TRP 20 HZ3 0.02 -0.00 -0.00 -0.04 7.13 7.10 2db1A5 TRP 20 HH2 0.02 -0.01 -0.02 -0.04 7.19 7.14 2db1A5 SER 21 H 0.18 -0.06 -0.80 -0.55 8.46 7.23 2db1A5 SER 21 HA 0.06 0.25 0.79 -0.75 4.49 4.84 2db1A5 SER 21 HB2 0.07 0.01 0.10 -0.04 3.95 4.09 2db1A5 SER 21 HB3 0.12 0.00 -0.07 -0.04 3.93 3.95 2db1A5 CYS 22 H 0.08 0.55 -0.27 -0.55 8.50 8.31 2db1A5 CYS 22 HA 0.05 -0.06 0.42 -0.75 4.58 4.24 2db1A5 CYS 22 HB2 0.10 0.02 0.08 -0.04 2.97 3.14 2db1A5 CYS 22 HB3 0.22 0.06 -0.00 -0.04 2.97 3.20 2db1A5 SER 23 H 0.05 0.09 0.21 -0.55 8.46 8.27 2db1A5 SER 23 HA -0.31 0.29 0.90 -0.75 4.49 4.62 2db1A5 SER 23 HB2 0.00 -0.06 0.11 -0.04 3.95 3.96 2db1A5 SER 23 HB3 -0.03 -0.08 0.08 -0.04 3.93 3.85 2db1A5 ILE 24 H -0.01 0.27 0.12 -0.55 8.25 8.07 2db1A5 ILE 24 HA 0.39 0.11 0.30 -0.75 4.18 4.23 2db1A5 ILE 24 HB 0.07 -0.05 0.13 -0.04 1.89 2.00 2db1A5 ILE 24 HG12 0.31 0.09 0.07 -0.04 1.49 1.92 2db1A5 ILE 24 HG13 0.14 -0.04 0.13 -0.04 1.21 1.40 2db1A5 ILE 24 HG23 0.07 0.01 -0.05 -0.04 0.93 0.92 2db1A5 ILE 24 HD13 0.05 0.06 0.09 -0.04 0.88 1.03 2db1A5 GLU 25 H 0.06 0.09 -0.35 -0.55 8.60 7.85 2db1A5 GLU 25 HA 0.05 0.05 0.36 -0.75 4.29 4.00 2db1A5 GLU 25 HB2 0.03 -0.04 0.07 -0.04 2.09 2.11 2db1A5 GLU 25 HB3 0.03 0.07 -0.04 -0.04 1.99 2.01 2db1A5 GLU 25 HG2 0.02 0.06 0.01 -0.04 2.34 2.40 2db1A5 GLU 25 HG3 0.03 0.00 0.04 -0.04 2.34 2.36 2db1A5 ASP 26 H 0.07 0.18 -0.09 -0.55 8.40 8.02 2db1A5 ASP 26 HA 0.07 0.03 0.36 -0.75 4.63 4.33 2db1A5 ASP 26 HB2 0.09 0.03 0.18 -0.04 2.71 2.97 2db1A5 ASP 26 HB3 0.07 0.04 -0.04 -0.04 2.70 2.73 2db1A5 VAL 27 H 0.11 0.34 -0.45 -0.55 8.24 7.70 2db1A5 VAL 27 HA -0.01 0.06 0.40 -0.75 4.13 3.82 2db1A5 VAL 27 HB 0.02 0.10 0.07 -0.04 2.12 2.27 2db1A5 VAL 27 HG13 -0.13 0.00 -0.17 -0.04 0.97 0.63 2db1A5 VAL 27 HG23 -0.08 -0.02 -0.20 -0.04 0.95 0.61 2db1A5 GLN 28 H 0.06 0.68 0.04 -0.55 8.47 8.71 2db1A5 GLN 28 HA 0.04 0.03 0.28 -0.75 4.36 3.96 2db1A5 GLN 28 HB2 0.04 0.06 0.14 -0.04 2.15 2.35 2db1A5 GLN 28 HB3 0.03 -0.02 -0.04 -0.04 2.02 1.96 2db1A5 GLN 28 HG2 0.03 -0.03 -0.11 -0.04 2.40 2.25 2db1A5 GLN 28 HG3 0.05 0.20 -0.07 -0.04 2.39 2.54 2db1A5 GLN 28 HE21 0.01 0.02 -0.04 -0.04 6.97 6.93 2db1A5 GLN 28 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 2db1A5 ASN 29 H 0.06 0.60 -0.13 -0.55 8.53 8.51 2db1A5 ASN 29 HA 0.03 0.05 0.40 -0.75 4.76 4.48 2db1A5 ASN 29 HB2 0.06 0.05 0.07 -0.04 2.88 3.01 2db1A5 ASN 29 HB3 0.02 -0.01 -0.02 -0.04 2.79 2.74 2db1A5 ASN 29 HD21 0.04 0.56 0.07 -0.04 7.03 7.66 2db1A5 ASN 29 HD22 0.03 -0.09 -0.02 -0.04 7.74 7.61 2db1A5 PHE 30 H 0.18 0.39 -0.28 -0.55 8.34 8.07 2db1A5 PHE 30 HA -0.03 -0.00 0.40 -0.75 4.62 4.23 2db1A5 PHE 30 HB2 -0.03 0.04 0.14 -0.04 3.15 3.26 2db1A5 PHE 30 HB3 -0.03 0.06 0.18 -0.04 3.06 3.23 2db1A5 PHE 30 HD2 -0.05 -0.00 -0.33 -0.04 7.28 6.85 2db1A5 PHE 30 HE2 -0.07 -0.05 -0.17 -0.04 7.38 7.05 2db1A5 PHE 30 HZ -0.07 0.26 -0.06 -0.04 7.32 7.40 2db1A5 LEU 31 H 0.22 0.62 -0.27 -0.55 8.37 8.39 2db1A5 LEU 31 HA 0.10 0.10 0.63 -0.75 4.35 4.44 2db1A5 LEU 31 HB2 0.10 0.11 0.03 -0.04 1.64 1.83 2db1A5 LEU 31 HB3 0.08 -0.13 0.08 -0.04 1.64 1.62 2db1A5 LEU 31 HG 0.25 0.04 -0.11 -0.04 1.64 1.78 2db1A5 LEU 31 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 2db1A5 LEU 31 HD23 0.26 0.00 -0.12 -0.04 0.89 0.99 2db1A5 SER 32 H -0.01 0.43 -0.79 -0.55 8.46 7.55 2db1A5 SER 32 HA 0.01 0.11 0.42 -0.75 4.49 4.27 2db1A5 SER 32 HB2 -0.01 0.07 0.18 -0.04 3.95 4.14 2db1A5 SER 32 HB3 -0.04 -0.04 0.15 -0.04 3.93 3.95 2db1A5 ASP 33 H -0.05 0.16 -0.10 -0.55 8.40 7.87 2db1A5 ASP 33 HA -0.03 0.00 0.28 -0.75 4.63 4.14 2db1A5 ASP 33 HB2 -0.06 0.03 0.07 -0.04 2.71 2.71 2db1A5 ASP 33 HB3 -0.03 0.00 -0.15 -0.04 2.70 2.48 2db1A5 CYS 34 H 0.00 0.21 -1.10 -0.55 8.50 7.06 2db1A5 CYS 34 HA -0.01 0.02 0.79 -0.75 4.58 4.63 2db1A5 CYS 34 HB2 0.03 0.21 -0.02 -0.04 2.97 3.15 2db1A5 CYS 34 HB3 0.01 -0.19 -0.02 -0.04 2.97 2.73 2db1A5 THR 35 H -0.00 -0.03 0.10 -0.55 8.28 7.80 2db1A5 THR 35 HA 0.01 0.30 0.92 -0.75 4.39 4.87 2db1A5 THR 35 HB 0.00 -0.23 0.25 -0.04 4.32 4.30 2db1A5 THR 35 HG23 0.02 0.02 -0.06 -0.04 1.22 1.15 2db1A5 ILE 36 H 0.03 0.33 -0.03 -0.55 8.25 8.03 2db1A5 ILE 36 HA 0.07 0.23 0.52 -0.75 4.18 4.25 2db1A5 ILE 36 HB 0.03 -0.13 0.03 -0.04 1.89 1.78 2db1A5 ILE 36 HG12 0.04 0.02 -0.13 -0.04 1.49 1.39 2db1A5 ILE 36 HG13 0.04 0.05 -0.09 -0.04 1.21 1.18 2db1A5 ILE 36 HG23 0.05 0.05 -0.18 -0.04 0.93 0.81 2db1A5 ILE 36 HD13 0.03 0.01 -0.14 -0.04 0.88 0.74 2db1A5 HIS 37 H 0.18 0.57 -0.12 -0.55 8.41 8.50 2db1A5 HIS 37 HA 0.04 -0.02 0.41 -0.75 4.63 4.30 2db1A5 HIS 37 HB2 0.07 0.13 -0.19 -0.04 3.26 3.23 2db1A5 HIS 37 HB3 0.07 -0.03 -0.12 -0.04 3.20 3.07 2db1A5 HIS 37 HD2 0.06 0.05 -0.14 -0.04 6.97 6.89 2db1A5 HIS 37 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 2db1A5 ASP 38 H -0.27 0.14 0.13 -0.55 8.40 7.86 2db1A5 ASP 38 HA -0.20 -0.01 0.25 -0.75 4.63 3.91 2db1A5 ASP 38 HB2 -0.12 0.43 -0.28 -0.04 2.71 2.70 2db1A5 ASP 38 HB3 -0.13 -0.09 0.08 -0.04 2.70 2.52 2db1A5 GLY 39 H -0.04 0.28 -0.48 -0.55 8.43 7.64 2db1A5 GLY 39 HA2 0.00 0.10 0.12 -0.51 4.01 3.72 2db1A5 GLY 39 HA3 -0.01 -0.05 0.27 -0.51 4.01 3.71 2db1A5 VAL 40 H -0.00 0.12 0.15 -0.55 8.24 7.95 2db1A5 VAL 40 HA 0.02 -0.01 0.38 -0.75 4.13 3.76 2db1A5 VAL 40 HB 0.01 0.02 0.08 -0.04 2.12 2.19 2db1A5 VAL 40 HG13 0.02 -0.01 0.06 -0.04 0.97 0.99 2db1A5 VAL 40 HG23 -0.01 0.03 0.01 -0.04 0.95 0.95 2db1A5 ALA 41 H -0.02 0.42 -0.35 -0.55 8.40 7.90 2db1A5 ALA 41 HA -0.04 0.06 0.54 -0.75 4.34 4.14 2db1A5 ALA 41 HB3 -0.02 0.00 0.16 -0.04 1.41 1.51 2db1A5 GLY 42 H -0.02 0.18 -0.77 -0.55 8.43 7.28 2db1A5 GLY 42 HA2 0.15 0.10 0.85 -0.51 4.01 4.60 2db1A5 GLY 42 HA3 0.10 0.21 0.22 -0.51 4.01 4.03 2db1A5 VAL 43 H -0.06 0.15 0.03 -0.55 8.24 7.81 2db1A5 VAL 43 HA -0.00 0.11 0.85 -0.75 4.13 4.33 2db1A5 VAL 43 HB 0.02 -0.02 0.13 -0.04 2.12 2.21 2db1A5 VAL 43 HG13 -0.22 0.04 -0.12 -0.04 0.97 0.62 2db1A5 VAL 43 HG23 -0.00 -0.01 -0.11 -0.04 0.95 0.78 2db1A5 HIS 44 H 0.07 0.72 0.13 -0.55 8.41 8.78 2db1A5 HIS 44 HA 0.09 0.14 0.94 -0.75 4.63 5.04 2db1A5 HIS 44 HB2 0.01 -0.10 0.05 -0.04 3.26 3.17 2db1A5 HIS 44 HB3 -0.01 0.06 -0.03 -0.04 3.20 3.17 2db1A5 HIS 44 HD2 0.02 0.09 -0.29 -0.04 6.97 6.75 2db1A5 HIS 44 HE1 0.01 -0.02 -0.13 -0.04 7.75 7.56 2db1A5 PHE 45 H 0.31 0.14 0.09 -0.55 8.34 8.33 2db1A5 PHE 45 HA -0.03 0.09 0.73 -0.75 4.62 4.65 2db1A5 PHE 45 HB2 -0.06 -0.03 0.05 -0.04 3.15 3.07 2db1A5 PHE 45 HB3 -0.37 0.08 -0.05 -0.04 3.06 2.68 2db1A5 PHE 45 HD2 -0.09 0.05 -0.09 -0.04 7.28 7.11 2db1A5 PHE 45 HE2 -0.05 -0.06 -0.20 -0.04 7.38 7.03 2db1A5 PHE 45 HZ -0.04 -0.10 -0.70 -0.04 7.32 6.44 2db1A5 ILE 46 H -0.01 0.43 0.32 -0.55 8.25 8.45 2db1A5 ILE 46 HA 0.05 0.15 0.89 -0.75 4.18 4.51 2db1A5 ILE 46 HB -0.01 -0.07 0.19 -0.04 1.89 1.96 2db1A5 ILE 46 HG12 0.10 -0.03 -0.36 -0.04 1.49 1.16 2db1A5 ILE 46 HG13 0.12 -0.14 -0.24 -0.04 1.21 0.91 2db1A5 ILE 46 HG23 0.00 0.02 0.02 -0.04 0.93 0.93 2db1A5 ILE 46 HD13 0.07 0.02 -0.22 -0.04 0.88 0.70 2db1A5 TYR 47 H 0.17 0.17 0.07 -0.55 8.29 8.15 2db1A5 TYR 47 HA -0.05 0.11 0.87 -0.75 4.56 4.74 2db1A5 TYR 47 HB2 -0.02 0.03 -0.26 -0.04 3.06 2.77 2db1A5 TYR 47 HB3 -0.05 -0.12 0.04 -0.04 2.98 2.80 2db1A5 TYR 47 HD2 -0.04 0.01 -0.25 -0.04 7.15 6.83 2db1A5 TYR 47 HE2 -0.03 0.02 -0.11 -0.04 6.85 6.69 2db1A5 THR 48 H 0.08 -0.09 0.30 -0.55 8.28 8.03 2db1A5 THR 48 HA 0.04 0.32 0.98 -0.75 4.39 4.98 2db1A5 THR 48 HB 0.01 -0.02 0.19 -0.04 4.32 4.45 2db1A5 THR 48 HG23 -0.05 0.02 -0.07 -0.04 1.22 1.08 2db1A5 ARG 49 H 0.03 0.17 0.15 -0.55 8.46 8.27 2db1A5 ARG 49 HA 0.03 0.26 0.27 -0.75 4.34 4.15 2db1A5 ARG 49 HB2 0.03 0.08 0.08 -0.04 1.90 2.05 2db1A5 ARG 49 HB3 0.03 -0.08 0.12 -0.04 1.80 1.83 2db1A5 ARG 49 HG2 0.01 0.11 0.07 -0.04 1.67 1.82 2db1A5 ARG 49 HG3 0.02 -0.02 -0.00 -0.04 1.67 1.63 2db1A5 ARG 49 HD2 0.02 -0.06 -0.11 -0.04 3.22 3.03 2db1A5 ARG 49 HD3 0.01 0.04 -0.76 -0.04 3.22 2.47 2db1A5 GLU 50 H 0.00 -0.10 -0.49 -0.55 8.60 7.47 2db1A5 GLU 50 HA -0.00 0.24 0.75 -0.75 4.29 4.52 2db1A5 GLU 50 HB2 -0.02 -0.07 -0.04 -0.04 2.09 1.92 2db1A5 GLU 50 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 2db1A5 GLU 50 HG2 0.01 0.08 -0.07 -0.04 2.34 2.32 2db1A5 GLU 50 HG3 0.01 -0.08 -0.05 -0.04 2.34 2.18 2db1A5 GLY 51 H -0.00 0.08 -0.18 -0.55 8.43 7.78 2db1A5 GLY 51 HA2 -0.00 0.06 0.35 -0.51 4.01 3.90 2db1A5 GLY 51 HA3 -0.04 0.21 0.88 -0.51 4.01 4.56 2db1A5 ARG 52 H -0.04 -0.06 0.23 -0.55 8.46 8.04 2db1A5 ARG 52 HA -0.23 0.26 0.94 -0.75 4.34 4.55 2db1A5 ARG 52 HB2 -0.28 -0.06 -0.02 -0.04 1.90 1.49 2db1A5 ARG 52 HB3 -0.82 0.08 -0.02 -0.04 1.80 1.00 2db1A5 ARG 52 HG2 -0.19 0.19 -0.31 -0.04 1.67 1.32 2db1A5 ARG 52 HG3 -0.12 -0.09 -0.30 -0.04 1.67 1.12 2db1A5 ARG 52 HD2 -0.23 -0.01 -0.07 -0.04 3.22 2.88 2db1A5 ARG 52 HD3 -0.36 0.02 -0.03 -0.04 3.22 2.80 2db1A5 GLN 53 H -0.53 0.19 0.13 -0.55 8.47 7.72 2db1A5 GLN 53 HA -0.36 0.20 0.54 -0.75 4.36 3.99 2db1A5 GLN 53 HB2 -0.48 -0.03 0.24 -0.04 2.15 1.84 2db1A5 GLN 53 HB3 -0.17 0.02 0.02 -0.04 2.02 1.85 2db1A5 GLN 53 HG2 -0.41 0.02 0.00 -0.04 2.40 1.97 2db1A5 GLN 53 HG3 -0.25 -0.02 0.07 -0.04 2.39 2.15 2db1A5 GLN 53 HE21 0.02 -0.05 -0.09 -0.04 6.97 6.80 2db1A5 GLN 53 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 2db1A5 SER 54 H -0.15 0.37 0.31 -0.55 8.46 8.45 2db1A5 SER 54 HA -0.01 0.02 0.31 -0.75 4.49 4.05 2db1A5 SER 54 HB2 -0.02 0.08 -0.04 -0.04 3.95 3.92 2db1A5 SER 54 HB3 0.02 -0.07 -0.02 -0.04 3.93 3.82 2db1A5 GLY 55 H -0.03 0.18 -0.32 -0.55 8.43 7.71 2db1A5 GLY 55 HA2 0.10 0.14 0.23 -0.51 4.01 3.97 2db1A5 GLY 55 HA3 0.10 0.16 0.90 -0.51 4.01 4.66 2db1A5 GLU 56 H 0.00 0.07 -0.12 -0.55 8.60 8.01 2db1A5 GLU 56 HA -0.07 0.36 0.70 -0.75 4.29 4.52 2db1A5 GLU 56 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 2db1A5 GLU 56 HB3 -0.09 -0.01 -0.06 -0.04 1.99 1.80 2db1A5 GLU 56 HG2 -0.06 0.01 -0.09 -0.04 2.34 2.16 2db1A5 GLU 56 HG3 -0.00 -0.06 -0.07 -0.04 2.34 2.16 2db1A5 ALA 57 H -0.22 0.34 0.26 -0.55 8.40 8.23 2db1A5 ALA 57 HA -0.13 0.09 0.84 -0.75 4.34 4.40 2db1A5 ALA 57 HB3 -0.59 0.00 -0.09 -0.04 1.41 0.70 2db1A5 PHE 58 H 0.23 0.50 0.29 -0.55 8.34 8.81 2db1A5 PHE 58 HA -0.10 0.29 0.87 -0.75 4.62 4.92 2db1A5 PHE 58 HB2 -0.07 0.05 0.12 -0.04 3.15 3.21 2db1A5 PHE 58 HB3 -0.08 -0.03 0.08 -0.04 3.06 2.99 2db1A5 PHE 58 HD2 -0.14 0.04 -0.09 -0.04 7.28 7.05 2db1A5 PHE 58 HE2 -0.20 -0.00 -0.13 -0.04 7.38 7.01 2db1A5 PHE 58 HZ -0.23 0.02 -0.12 -0.04 7.32 6.94 2db1A5 VAL 59 H 0.11 0.27 0.36 -0.55 8.24 8.43 2db1A5 VAL 59 HA 0.09 0.15 0.79 -0.75 4.13 4.41 2db1A5 VAL 59 HB -0.00 -0.05 -0.03 -0.04 2.12 1.99 2db1A5 VAL 59 HG13 0.03 0.03 -0.20 -0.04 0.97 0.79 2db1A5 VAL 59 HG23 -0.11 -0.01 -0.38 -0.04 0.95 0.41 2db1A5 GLU 60 H 0.14 0.52 0.16 -0.55 8.60 8.88 2db1A5 GLU 60 HA 0.11 0.23 0.97 -0.75 4.29 4.85 2db1A5 GLU 60 HB2 0.21 0.10 0.27 -0.04 2.09 2.64 2db1A5 GLU 60 HB3 0.14 0.02 0.10 -0.04 1.99 2.20 2db1A5 GLU 60 HG2 0.06 -0.02 -0.02 -0.04 2.34 2.32 2db1A5 GLU 60 HG3 0.18 0.06 -0.00 -0.04 2.34 2.53 2db1A5 LEU 61 H 0.15 0.69 0.30 -0.55 8.37 8.96 2db1A5 LEU 61 HA 0.10 0.17 0.87 -0.75 4.35 4.73 2db1A5 LEU 61 HB2 0.14 0.00 -0.04 -0.04 1.64 1.70 2db1A5 LEU 61 HB3 0.01 -0.18 0.09 -0.04 1.64 1.53 2db1A5 LEU 61 HG 0.10 0.10 -0.39 -0.04 1.64 1.41 2db1A5 LEU 61 HD13 0.03 0.01 -0.36 -0.04 0.93 0.57 2db1A5 LEU 61 HD23 0.05 0.02 -0.35 -0.04 0.89 0.56 2db1A5 GLU 62 H 0.04 0.19 0.25 -0.55 8.60 8.53 2db1A5 GLU 62 HA 0.17 0.15 0.76 -0.75 4.29 4.61 2db1A5 GLU 62 HB2 0.07 0.11 0.05 -0.04 2.09 2.28 2db1A5 GLU 62 HB3 0.01 -0.13 0.21 -0.04 1.99 2.05 2db1A5 GLU 62 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.30 2db1A5 GLU 62 HG3 0.06 -0.01 -0.16 -0.04 2.34 2.19 2db1A5 SER 63 H -0.14 0.03 0.19 -0.55 8.46 8.00 2db1A5 SER 63 HA -0.34 0.31 0.86 -0.75 4.49 4.56 2db1A5 SER 63 HB2 -0.17 -0.07 0.04 -0.04 3.95 3.71 2db1A5 SER 63 HB3 -0.16 -0.05 0.19 -0.04 3.93 3.87 2db1A5 GLU 64 H -0.62 0.23 0.17 -0.55 8.60 7.83 2db1A5 GLU 64 HA -0.72 0.11 0.44 -0.75 4.29 3.36 2db1A5 GLU 64 HB2 0.09 0.08 0.16 -0.04 2.09 2.38 2db1A5 GLU 64 HB3 -0.08 -0.04 0.17 -0.04 1.99 1.99 2db1A5 GLU 64 HG2 0.00 -0.01 -0.16 -0.04 2.34 2.13 2db1A5 GLU 64 HG3 0.14 0.01 0.04 -0.04 2.34 2.49 2db1A5 ASP 65 H -0.17 0.13 -0.01 -0.55 8.40 7.81 2db1A5 ASP 65 HA -0.06 0.08 0.31 -0.75 4.63 4.21 2db1A5 ASP 65 HB2 -0.06 0.03 0.11 -0.04 2.71 2.75 2db1A5 ASP 65 HB3 -0.09 -0.05 0.01 -0.04 2.70 2.54 2db1A5 ASP 66 H -0.17 0.03 -0.64 -0.55 8.40 7.08 2db1A5 ASP 66 HA -0.04 0.09 0.37 -0.75 4.63 4.30 2db1A5 ASP 66 HB2 -0.12 0.30 0.16 -0.04 2.71 3.01 2db1A5 ASP 66 HB3 -0.02 0.04 -0.01 -0.04 2.70 2.67 2db1A5 VAL 67 H -0.10 0.43 -0.01 -0.55 8.24 8.01 2db1A5 VAL 67 HA 0.03 0.03 0.33 -0.75 4.13 3.76 2db1A5 VAL 67 HB 0.04 -0.01 0.16 -0.04 2.12 2.27 2db1A5 VAL 67 HG13 0.08 0.02 -0.09 -0.04 0.97 0.93 2db1A5 VAL 67 HG23 0.16 -0.03 0.08 -0.04 0.95 1.13 2db1A5 LYS 68 H -0.01 0.26 -0.13 -0.55 8.42 7.98 2db1A5 LYS 68 HA 0.01 0.01 0.30 -0.75 4.32 3.89 2db1A5 LYS 68 HB2 -0.01 0.11 0.05 -0.04 1.87 1.98 2db1A5 LYS 68 HB3 -0.00 0.01 0.01 -0.04 1.79 1.77 2db1A5 LYS 68 HG2 0.01 0.01 -0.00 -0.04 1.46 1.44 2db1A5 LYS 68 HG3 -0.00 -0.03 -0.05 -0.04 1.46 1.34 2db1A5 LYS 68 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 2db1A5 LYS 68 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 2db1A5 LYS 68 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 2db1A5 LYS 68 HE3 -0.01 -0.13 -0.13 -0.04 2.99 2.69 2db1A5 LEU 69 H -0.02 0.44 -0.41 -0.55 8.37 7.84 2db1A5 LEU 69 HA -0.02 0.03 0.39 -0.75 4.35 4.00 2db1A5 LEU 69 HB2 -0.02 0.13 0.10 -0.04 1.64 1.81 2db1A5 LEU 69 HB3 -0.02 -0.05 -0.15 -0.04 1.64 1.38 2db1A5 LEU 69 HG -0.03 0.14 -0.02 -0.04 1.64 1.69 2db1A5 LEU 69 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 2db1A5 LEU 69 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.76 2db1A5 ALA 70 H 0.01 0.69 0.02 -0.55 8.40 8.57 2db1A5 ALA 70 HA 0.04 0.01 0.32 -0.75 4.34 3.96 2db1A5 ALA 70 HB3 0.03 0.01 0.00 -0.04 1.41 1.42 2db1A5 LEU 71 H 0.01 0.57 -0.27 -0.55 8.37 8.13 2db1A5 LEU 71 HA -0.01 -0.04 0.26 -0.75 4.35 3.80 2db1A5 LEU 71 HB2 0.01 0.23 0.03 -0.04 1.64 1.86 2db1A5 LEU 71 HB3 0.00 -0.04 0.05 -0.04 1.64 1.61 2db1A5 LEU 71 HG 0.02 0.14 -0.06 -0.04 1.64 1.70 2db1A5 LEU 71 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.83 2db1A5 LEU 71 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.78 2db1A5 LYS 72 H -0.00 0.49 -0.78 -0.55 8.42 7.56 2db1A5 LYS 72 HA -0.02 0.03 0.57 -0.75 4.32 4.15 2db1A5 LYS 72 HB2 -0.03 0.15 0.12 -0.04 1.87 2.08 2db1A5 LYS 72 HB3 -0.03 -0.10 0.12 -0.04 1.79 1.74 2db1A5 LYS 72 HG2 -0.01 -0.09 0.02 -0.04 1.46 1.34 2db1A5 LYS 72 HG3 -0.01 0.25 0.26 -0.04 1.46 1.92 2db1A5 LYS 72 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.63 2db1A5 LYS 72 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.59 2db1A5 LYS 72 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2db1A5 LYS 72 HE3 -0.01 0.02 -0.23 -0.04 2.99 2.72 2db1A5 LYS 73 H 0.00 0.58 -0.14 -0.55 8.42 8.31 2db1A5 LYS 73 HA -0.09 0.10 0.57 -0.75 4.32 4.15 2db1A5 LYS 73 HB2 0.28 -0.01 0.03 -0.04 1.87 2.12 2db1A5 LYS 73 HB3 -0.31 -0.05 0.13 -0.04 1.79 1.52 2db1A5 LYS 73 HG2 -0.01 0.11 0.10 -0.04 1.46 1.63 2db1A5 LYS 73 HG3 0.03 -0.08 0.00 -0.04 1.46 1.37 2db1A5 LYS 73 HD2 -0.17 0.03 -0.08 -0.04 1.69 1.44 2db1A5 LYS 73 HD3 -0.11 -0.09 -0.06 -0.04 1.68 1.39 2db1A5 LYS 73 HE2 -0.25 -0.05 0.19 -0.04 2.99 2.84 2db1A5 LYS 73 HE3 -0.80 -0.01 0.09 -0.04 2.99 2.23 2db1A5 ASP 74 H -0.01 0.17 -0.88 -0.55 8.40 7.14 2db1A5 ASP 74 HA -0.05 -0.31 0.47 -0.75 4.63 3.98 2db1A5 ASP 74 HB2 -0.10 -0.09 0.20 -0.04 2.71 2.67 2db1A5 ASP 74 HB3 -0.05 0.32 0.17 -0.04 2.70 3.09 2db1A5 ARG 75 H -0.04 -0.05 0.33 -0.55 8.46 8.14 2db1A5 ARG 75 HA 0.13 -0.01 0.37 -0.75 4.34 4.07 2db1A5 ARG 75 HB2 0.11 -0.03 0.17 -0.04 1.90 2.10 2db1A5 ARG 75 HB3 0.03 -0.08 0.06 -0.04 1.80 1.76 2db1A5 ARG 75 HG2 0.04 0.34 -0.39 -0.04 1.67 1.62 2db1A5 ARG 75 HG3 0.10 -0.04 0.13 -0.04 1.67 1.81 2db1A5 ARG 75 HD2 0.03 -0.05 -0.00 -0.04 3.22 3.16 2db1A5 ARG 75 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.07 2db1A5 GLU 76 H 0.11 0.38 -0.21 -0.55 8.60 8.33 2db1A5 GLU 76 HA -0.05 0.13 0.67 -0.75 4.29 4.29 2db1A5 GLU 76 HB2 0.27 0.14 0.12 -0.04 2.09 2.58 2db1A5 GLU 76 HB3 -0.07 -0.20 0.09 -0.04 1.99 1.77 2db1A5 GLU 76 HG2 -0.04 0.23 -0.18 -0.04 2.34 2.30 2db1A5 GLU 76 HG3 -0.26 -0.13 0.15 -0.04 2.34 2.05 2db1A5 SER 77 H -0.16 0.19 0.12 -0.55 8.46 8.06 2db1A5 SER 77 HA -0.42 0.26 1.07 -0.75 4.49 4.65 2db1A5 SER 77 HB2 -0.31 0.04 -0.07 -0.04 3.95 3.57 2db1A5 SER 77 HB3 -0.67 0.03 -0.10 -0.04 3.93 3.15 2db1A5 MET 78 H -0.05 0.40 -0.00 -0.55 8.47 8.27 2db1A5 MET 78 HA 0.05 0.14 0.89 -0.75 4.52 4.85 2db1A5 MET 78 HB2 0.33 0.04 -0.09 -0.04 2.15 2.38 2db1A5 MET 78 HB3 0.02 0.03 -0.02 -0.04 2.03 2.03 2db1A5 MET 78 HG2 0.01 -0.05 -0.31 -0.04 2.63 2.24 2db1A5 MET 78 HG3 0.15 0.05 -0.04 -0.04 2.56 2.68 2db1A5 MET 78 HE3 -0.11 0.01 -0.24 -0.04 2.10 1.72 2db1A5 GLY 79 H -0.02 0.23 0.10 -0.55 8.43 8.20 2db1A5 GLY 79 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 2db1A5 GLY 79 HA3 -0.07 -0.00 0.49 -0.51 4.01 3.92 2db1A5 HIS 80 H -0.45 0.19 0.28 -0.55 8.41 7.88 2db1A5 HIS 80 HA 0.01 0.22 0.82 -0.75 4.63 4.93 2db1A5 HIS 80 HB2 0.01 0.01 0.19 -0.04 3.26 3.43 2db1A5 HIS 80 HB3 0.01 0.01 -0.02 -0.04 3.20 3.15 2db1A5 HIS 80 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.89 2db1A5 HIS 80 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.64 2db1A5 ARG 81 H -0.13 0.38 -0.09 -0.55 8.46 8.07 2db1A5 ARG 81 HA 0.10 0.16 0.79 -0.75 4.34 4.64 2db1A5 ARG 81 HB2 -0.11 0.02 0.07 -0.04 1.90 1.84 2db1A5 ARG 81 HB3 0.03 0.10 0.21 -0.04 1.80 2.09 2db1A5 ARG 81 HG2 0.08 0.10 -0.00 -0.04 1.67 1.81 2db1A5 ARG 81 HG3 -0.23 -0.16 -0.33 -0.04 1.67 0.91 2db1A5 ARG 81 HD2 0.04 -0.12 -0.01 -0.04 3.22 3.08 2db1A5 ARG 81 HD3 -0.02 0.05 -0.07 -0.04 3.22 3.14 2db1A5 TYR 82 H 0.19 0.15 0.21 -0.55 8.29 8.29 2db1A5 TYR 82 HA 0.02 0.27 1.08 -0.75 4.56 5.18 2db1A5 TYR 82 HB2 0.00 -0.09 0.11 -0.04 3.06 3.04 2db1A5 TYR 82 HB3 0.00 0.00 -0.04 -0.04 2.98 2.90 2db1A5 TYR 82 HD2 0.01 -0.07 -0.18 -0.04 7.15 6.87 2db1A5 TYR 82 HE2 0.00 0.03 -0.08 -0.04 6.85 6.77 2db1A5 ILE 83 H 0.10 0.63 0.10 -0.55 8.25 8.54 2db1A5 ILE 83 HA -0.02 0.41 0.95 -0.75 4.18 4.77 2db1A5 ILE 83 HB 0.13 -0.00 -0.09 -0.04 1.89 1.89 2db1A5 ILE 83 HG12 0.09 -0.15 -0.41 -0.04 1.49 0.98 2db1A5 ILE 83 HG13 -0.14 -0.03 -0.21 -0.04 1.21 0.79 2db1A5 ILE 83 HG23 -0.46 0.00 -0.17 -0.04 0.93 0.27 2db1A5 ILE 83 HD13 -0.07 0.03 -0.43 -0.04 0.88 0.37 2db1A5 GLU 84 H -0.08 0.76 0.25 -0.55 8.60 8.98 2db1A5 GLU 84 HA -0.15 -0.04 1.09 -0.75 4.29 4.44 2db1A5 GLU 84 HB2 -0.08 -0.06 0.10 -0.04 2.09 2.01 2db1A5 GLU 84 HB3 -0.50 0.07 0.01 -0.04 1.99 1.54 2db1A5 GLU 84 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.23 2db1A5 GLU 84 HG3 0.01 0.02 -0.27 -0.04 2.34 2.06 2db1A5 VAL 85 H -0.22 0.06 0.14 -0.55 8.24 7.68 2db1A5 VAL 85 HA -0.21 0.21 0.62 -0.75 4.13 3.99 2db1A5 VAL 85 HB -0.10 -0.01 -0.04 -0.04 2.12 1.93 2db1A5 VAL 85 HG13 -0.03 -0.05 -0.33 -0.04 0.97 0.52 2db1A5 VAL 85 HG23 0.05 -0.03 -0.40 -0.04 0.95 0.53 2db1A5 PHE 86 H -0.07 0.40 0.28 -0.55 8.34 8.40 2db1A5 PHE 86 HA -0.02 0.13 0.88 -0.75 4.62 4.85 2db1A5 PHE 86 HB2 -0.14 0.00 0.09 -0.04 3.15 3.06 2db1A5 PHE 86 HB3 -0.06 0.04 -0.06 -0.04 3.06 2.94 2db1A5 PHE 86 HD2 -0.06 -0.02 -0.06 -0.04 7.28 7.10 2db1A5 PHE 86 HE2 -0.02 -0.05 -0.05 -0.04 7.38 7.23 2db1A5 PHE 86 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.19 2db1A5 LYS 87 H 0.16 0.17 0.12 -0.55 8.42 8.32 2db1A5 LYS 87 HA 0.08 0.07 0.63 -0.75 4.32 4.35 2db1A5 LYS 87 HB2 0.08 -0.00 0.14 -0.04 1.87 2.04 2db1A5 LYS 87 HB3 0.10 0.01 0.14 -0.04 1.79 2.00 2db1A5 LYS 87 HG2 0.08 0.01 0.05 -0.04 1.46 1.55 2db1A5 LYS 87 HG3 0.07 -0.03 -0.01 -0.04 1.46 1.45 2db1A5 LYS 87 HD2 0.10 -0.03 -0.14 -0.04 1.69 1.57 2db1A5 LYS 87 HD3 0.11 0.16 -0.29 -0.04 1.68 1.62 2db1A5 LYS 87 HE2 0.12 0.00 0.01 -0.04 2.99 3.09 2db1A5 LYS 87 HE3 0.10 -0.05 -0.05 -0.04 2.99 2.95 2db1A5 SER 88 H 0.09 0.46 0.44 -0.55 8.46 8.90 2db1A5 SER 88 HA 0.14 0.17 0.77 -0.75 4.49 4.82 2db1A5 SER 88 HB2 0.04 0.02 -0.29 -0.04 3.95 3.68 2db1A5 SER 88 HB3 0.12 0.02 -0.16 -0.04 3.93 3.87 2db1A5 HIS 89 H -0.19 0.11 0.13 -0.55 8.41 7.92 2db1A5 HIS 89 HA 0.03 0.35 0.91 -0.75 4.63 5.16 2db1A5 HIS 89 HB2 -0.00 -0.30 0.25 -0.04 3.26 3.17 2db1A5 HIS 89 HB3 0.02 0.12 0.09 -0.04 3.20 3.38 2db1A5 HIS 89 HD2 0.02 -0.21 -0.00 -0.04 6.97 6.73 2db1A5 HIS 89 HE1 0.08 0.31 0.05 -0.04 7.75 8.15 2db1A5 ARG 90 H 0.10 -0.09 0.31 -0.55 8.46 8.23 2db1A5 ARG 90 HA -0.07 0.23 0.57 -0.75 4.34 4.32 2db1A5 ARG 90 HB2 -0.04 0.08 0.11 -0.04 1.90 2.00 2db1A5 ARG 90 HB3 -0.02 -0.10 0.23 -0.04 1.80 1.86 2db1A5 ARG 90 HG2 -0.11 0.03 -0.06 -0.04 1.67 1.49 2db1A5 ARG 90 HG3 -0.07 0.11 -0.06 -0.04 1.67 1.60 2db1A5 ARG 90 HD2 -0.04 -0.03 -0.24 -0.04 3.22 2.86 2db1A5 ARG 90 HD3 -0.10 -0.08 -0.58 -0.04 3.22 2.42 2db1A5 THR 91 H 0.09 0.01 0.12 -0.55 8.28 7.95 2db1A5 THR 91 HA 0.02 0.13 0.31 -0.75 4.39 4.09 2db1A5 THR 91 HB 0.32 -0.03 0.11 -0.04 4.32 4.67 2db1A5 THR 91 HG23 0.10 0.04 -0.04 -0.04 1.22 1.27 2db1A5 GLU 92 H -0.02 -0.01 -0.48 -0.55 8.60 7.54 2db1A5 GLU 92 HA 0.28 0.10 0.39 -0.75 4.29 4.31 2db1A5 GLU 92 HB2 -0.19 0.10 0.04 -0.04 2.09 2.00 2db1A5 GLU 92 HB3 -0.84 -0.06 0.01 -0.04 1.99 1.06 2db1A5 GLU 92 HG2 -0.17 0.02 -0.24 -0.04 2.34 1.91 2db1A5 GLU 92 HG3 0.05 -0.03 -0.14 -0.04 2.34 2.18 2db1A5 MET 93 H -0.36 0.25 -0.13 -0.55 8.47 7.69 2db1A5 MET 93 HA -1.45 -0.02 0.26 -0.75 4.52 2.56 2db1A5 MET 93 HB2 -0.51 0.01 0.09 -0.04 2.15 1.70 2db1A5 MET 93 HB3 -0.37 0.11 0.10 -0.04 2.03 1.82 2db1A5 MET 93 HG2 -0.68 0.01 -0.15 -0.04 2.63 1.77 2db1A5 MET 93 HG3 -1.14 -0.04 0.01 -0.04 2.56 1.34 2db1A5 MET 93 HE3 -0.33 0.00 -0.12 -0.04 2.10 1.61 2db1A5 ASP 94 H -0.27 0.28 -1.11 -0.55 8.40 6.75 2db1A5 ASP 94 HA -0.27 0.03 0.45 -0.75 4.63 4.08 2db1A5 ASP 94 HB2 -0.12 -0.03 -0.00 -0.04 2.71 2.52 2db1A5 ASP 94 HB3 -0.05 0.09 0.08 -0.04 2.70 2.78 2db1A5 TRP 95 H -0.06 0.49 0.14 -0.55 7.97 7.99 2db1A5 TRP 95 HA -0.33 0.05 0.53 -0.75 4.62 4.12 2db1A5 TRP 95 HB2 -0.13 0.01 0.07 -0.04 3.23 3.14 2db1A5 TRP 95 HB3 -0.11 0.02 0.18 -0.04 3.23 3.27 2db1A5 TRP 95 HD1 -0.07 -0.09 0.12 -0.04 7.22 7.13 2db1A5 TRP 95 HE1 -0.02 -0.03 -0.05 -0.04 10.20 10.06 2db1A5 TRP 95 HE3 -0.20 -0.07 -0.39 -0.04 7.59 6.90 2db1A5 TRP 95 HZ2 0.02 -0.03 -0.06 -0.04 7.44 7.34 2db1A5 TRP 95 HZ3 0.19 0.04 -0.09 -0.04 7.13 7.24 2db1A5 TRP 95 HH2 0.05 0.00 -0.04 -0.04 7.19 7.16 2db1A5 VAL 96 H -1.67 0.47 -0.05 -0.55 8.24 6.44 2db1A5 VAL 96 HA -2.58 0.08 0.23 -0.75 4.13 1.11 2db1A5 VAL 96 HB -0.80 0.00 -0.05 -0.04 2.12 1.23 2db1A5 VAL 96 HG13 -1.49 -0.02 -0.11 -0.04 0.97 -0.69 2db1A5 VAL 96 HG23 -1.25 0.00 -0.17 -0.04 0.95 -0.51 2db1A5 LEU 97 H -0.61 0.22 -0.76 -0.55 8.37 6.67 2db1A5 LEU 97 HA -0.20 0.05 0.46 -0.75 4.35 3.90 2db1A5 LEU 97 HB2 -0.28 0.12 0.16 -0.04 1.64 1.60 2db1A5 LEU 97 HB3 -0.12 -0.07 -0.02 -0.04 1.64 1.39 2db1A5 LEU 97 HG -0.50 0.07 0.02 -0.04 1.64 1.19 2db1A5 LEU 97 HD13 -0.38 -0.02 -0.07 -0.04 0.93 0.42 2db1A5 LEU 97 HD23 -0.00 -0.04 -0.10 -0.04 0.89 0.71 2db1A5 LYS 98 H -0.24 0.47 0.03 -0.55 8.42 8.13 2db1A5 LYS 98 HA -0.02 -0.04 0.38 -0.75 4.32 3.88 2db1A5 LYS 98 HB2 -0.45 0.11 0.14 -0.04 1.87 1.62 2db1A5 LYS 98 HB3 0.04 -0.10 0.08 -0.04 1.79 1.77 2db1A5 LYS 98 HG2 -0.03 -0.10 0.09 -0.04 1.46 1.37 2db1A5 LYS 98 HG3 -0.12 0.22 0.24 -0.04 1.46 1.76 2db1A5 LYS 98 HD2 -0.05 -0.04 -0.08 -0.04 1.69 1.48 2db1A5 LYS 98 HD3 -0.08 -0.02 0.03 -0.04 1.68 1.57 2db1A5 LYS 98 HE2 0.08 0.02 -0.01 -0.04 2.99 3.04 2db1A5 LYS 98 HE3 0.02 -0.05 0.01 -0.04 2.99 2.92 2db1A5 HIS 99 H -0.22 0.35 -0.86 -0.55 8.41 7.13 2db1A5 HIS 99 HA 0.07 0.13 0.80 -0.75 4.63 4.88 2db1A5 HIS 99 HB2 0.38 0.03 0.07 -0.04 3.26 3.70 2db1A5 HIS 99 HB3 0.19 -0.06 0.07 -0.04 3.20 3.36 2db1A5 HIS 99 HD2 0.44 -0.01 -0.11 -0.04 6.97 7.24 2db1A5 HIS 99 HE1 0.09 -0.01 -0.08 -0.04 7.75 7.71 2db1A5 SER 100 H 0.05 0.33 -0.20 -0.55 8.46 8.10 2db1A5 SER 100 HA 0.05 0.18 1.00 -0.75 4.49 4.96 2db1A5 SER 100 HB2 0.04 -0.23 0.22 -0.04 3.95 3.94 2db1A5 SER 100 HB3 -0.08 0.27 0.29 -0.04 3.93 4.38 2db1A5 GLY 101 H 0.05 0.14 0.10 -0.55 8.43 8.17 2db1A5 GLY 101 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 2db1A5 GLY 101 HA3 -0.03 0.03 0.32 -0.51 4.01 3.81 2db1A5 PRO 102 HA 0.01 -0.01 0.39 -0.51 4.44 4.31 2db1A5 PRO 102 HB2 -0.02 0.03 -0.07 -0.04 2.28 2.18 2db1A5 PRO 102 HB3 -0.02 -0.19 -0.72 -0.04 2.02 1.05 2db1A5 PRO 102 HG2 -0.07 0.01 -0.07 -0.04 2.03 1.86 2db1A5 PRO 102 HG3 -0.08 0.01 -0.02 -0.04 2.03 1.90 2db1A5 PRO 102 HD2 -0.13 0.05 0.17 -0.04 3.68 3.72 2db1A5 PRO 102 HD3 -0.08 0.02 0.17 -0.04 3.65 3.72 2db1A5 ASN 103 H -0.01 0.04 -0.91 -0.55 8.53 7.10 2db1A5 ASN 103 HA 0.00 0.12 0.76 -0.75 4.76 4.89 2db1A5 ASN 103 HB2 -0.02 0.01 -0.24 -0.04 2.88 2.59 2db1A5 ASN 103 HB3 -0.02 -0.05 -0.06 -0.04 2.79 2.62 2db1A5 ASN 103 HD21 -0.01 -0.05 -0.08 -0.04 7.03 6.84 2db1A5 ASN 103 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 2db1A5 SER 104 H 0.01 0.12 0.10 -0.55 8.46 8.15 2db1A5 SER 104 HA 0.06 0.28 0.88 -0.75 4.49 4.95 2db1A5 SER 104 HB2 0.03 0.02 0.08 -0.04 3.95 4.04 2db1A5 SER 104 HB3 0.03 0.03 -0.01 -0.04 3.93 3.94 2db1A5 ALA 105 H 0.07 0.19 0.16 -0.55 8.40 8.27 2db1A5 ALA 105 HA 0.02 0.13 0.61 -0.75 4.34 4.34 2db1A5 ALA 105 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 2db1A5 SER 106 H 0.01 0.14 0.09 -0.55 8.46 8.16 2db1A5 SER 106 HA 0.01 0.18 0.55 -0.75 4.49 4.47 2db1A5 SER 106 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 2db1A5 SER 106 HB3 0.00 0.01 0.22 -0.04 3.93 4.12 2db1A5 GLY 107 H 0.02 0.38 -0.78 -0.55 8.43 7.51 2db1A5 GLY 107 HA2 0.01 0.20 0.84 -0.51 4.01 4.56 2db1A5 GLY 107 HA3 0.03 0.01 0.22 -0.51 4.01 3.76 2db1A5 PRO 108 HA 0.01 0.07 0.38 -0.51 4.44 4.40 2db1A5 PRO 108 HB2 0.03 0.02 0.16 -0.04 2.28 2.44 2db1A5 PRO 108 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2db1A5 PRO 108 HG2 0.04 0.04 0.12 -0.04 2.03 2.20 2db1A5 PRO 108 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2db1A5 PRO 108 HD2 0.03 0.08 0.12 -0.04 3.68 3.88 2db1A5 PRO 108 HD3 0.02 0.13 0.14 -0.04 3.65 3.90 2db1A5 SER 109 H 0.00 0.40 0.23 -0.55 8.46 8.55 2db1A5 SER 109 HA 0.04 0.16 0.82 -0.75 4.49 4.76 2db1A5 SER 109 HB2 -0.03 0.03 -0.04 -0.04 3.95 3.86 2db1A5 SER 109 HB3 -0.04 0.04 0.17 -0.04 3.93 4.06 2db1A5 SER 110 H 0.02 0.33 0.01 -0.55 8.46 8.27 2db1A5 SER 110 HA -0.06 0.17 0.92 -0.75 4.49 4.76 2db1A5 SER 110 HB2 -0.04 -0.00 -0.03 -0.04 3.95 3.83 2db1A5 SER 110 HB3 -0.03 0.01 -0.15 -0.04 3.93 3.72 2db1A5 GLY 111 H -0.09 0.17 0.02 -0.55 8.43 7.99 2db1A5 GLY 111 HA2 -0.12 0.04 0.18 -0.51 4.01 3.59 2db1A5 GLY 111 HA3 -0.17 0.10 0.23 -0.51 4.01 3.65