============================================================================= 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 17.095 0.494 -3.064 -99.200 -91.000 TRP 27 1.040 -12.363 -2.806 -0.029 -99.200 -91.000 TRP6 27 1.020 -14.466 -1.749 0.124 -99.200 -91.000 PHE 37 1.000 1.882 -10.499 -2.051 -99.200 -91.000 HIS 44 0.900 13.913 1.800 6.935 -99.200 -91.000 HIS 51 0.900 4.834 4.670 4.554 -99.200 -91.000 PHE 52 1.000 -1.841 -1.769 4.433 -99.200 -91.000 TYR 54 0.840 -6.126 3.879 5.556 -99.200 -91.000 PHE 65 1.000 2.616 4.077 -3.038 -99.200 -91.000 HIS 87 0.900 -10.497 -13.271 -0.012 -99.200 -91.000 TYR 89 0.840 -4.835 -14.068 -9.019 -99.200 -91.000 PHE 93 1.000 1.064 -1.946 -10.517 -99.200 -91.000 HIS 96 0.900 9.473 8.331 -7.034 -99.200 -91.000 TRP 102 1.040 2.355 11.788 -5.361 -99.200 -91.000 TRP6 102 1.020 0.000 11.872 -5.467 -99.200 -91.000 HIS 106 0.900 -0.934 15.736 -1.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2db1A8 GLY -6 HA2 -0.02 -0.12 0.20 -0.51 4.01 3.56 2db1A8 GLY -6 HA3 -0.03 0.03 0.10 -0.51 4.01 3.59 2db1A8 SER -5 H -0.02 0.05 0.05 -0.55 8.46 8.00 2db1A8 SER -5 HA -0.02 0.01 0.37 -0.75 4.49 4.10 2db1A8 SER -5 HB2 -0.02 0.00 0.11 -0.04 3.95 4.01 2db1A8 SER -5 HB3 -0.02 0.03 0.00 -0.04 3.93 3.90 2db1A8 SER -4 H -0.02 0.09 0.13 -0.55 8.46 8.11 2db1A8 SER -4 HA -0.03 -0.03 0.33 -0.75 4.49 4.01 2db1A8 SER -4 HB2 -0.03 0.19 -0.06 -0.04 3.95 4.01 2db1A8 SER -4 HB3 -0.03 -0.01 0.18 -0.04 3.93 4.03 2db1A8 GLY -3 H -0.03 0.08 -0.22 -0.55 8.43 7.71 2db1A8 GLY -3 HA2 -0.09 0.20 0.82 -0.51 4.01 4.43 2db1A8 GLY -3 HA3 -0.07 0.16 0.26 -0.51 4.01 3.86 2db1A8 SER -2 H -0.04 0.22 -0.25 -0.55 8.46 7.84 2db1A8 SER -2 HA -0.01 0.04 0.26 -0.75 4.49 4.03 2db1A8 SER -2 HB2 -0.03 -0.04 -0.18 -0.04 3.95 3.66 2db1A8 SER -2 HB3 0.02 0.20 0.22 -0.04 3.93 4.34 2db1A8 SER -1 H -0.01 -0.06 -0.20 -0.55 8.46 7.63 2db1A8 SER -1 HA -0.01 0.18 0.52 -0.75 4.49 4.43 2db1A8 SER -1 HB2 -0.02 0.07 -0.09 -0.04 3.95 3.87 2db1A8 SER -1 HB3 -0.02 -0.06 -0.07 -0.04 3.93 3.75 2db1A8 GLY 0 H -0.01 0.12 0.02 -0.55 8.43 8.02 2db1A8 GLY 0 HA2 -0.01 0.23 0.86 -0.51 4.01 4.58 2db1A8 GLY 0 HA3 -0.01 0.01 0.24 -0.51 4.01 3.74 2db1A8 MET 1 H -0.02 0.09 0.02 -0.55 8.47 8.01 2db1A8 MET 1 HA -0.01 0.08 0.67 -0.75 4.52 4.50 2db1A8 MET 1 HB2 -0.02 0.11 0.05 -0.04 2.15 2.25 2db1A8 MET 1 HB3 -0.02 0.01 -0.02 -0.04 2.03 1.96 2db1A8 MET 1 HG2 -0.02 0.02 0.02 -0.04 2.63 2.62 2db1A8 MET 1 HG3 -0.01 0.04 -0.07 -0.04 2.56 2.48 2db1A8 MET 1 HE3 -0.01 0.02 -0.01 -0.04 2.10 2.05 2db1A8 MET 2 H -0.01 0.17 0.09 -0.55 8.47 8.17 2db1A8 MET 2 HA -0.01 0.03 0.18 -0.75 4.52 3.97 2db1A8 MET 2 HB2 -0.01 -0.05 0.14 -0.04 2.15 2.19 2db1A8 MET 2 HB3 -0.01 0.01 -0.05 -0.04 2.03 1.93 2db1A8 MET 2 HG2 -0.01 0.06 0.02 -0.04 2.63 2.66 2db1A8 MET 2 HG3 -0.01 0.01 0.02 -0.04 2.56 2.53 2db1A8 MET 2 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.02 2db1A8 LEU 3 H -0.01 0.01 -0.16 -0.55 8.37 7.66 2db1A8 LEU 3 HA -0.01 -0.05 0.34 -0.75 4.35 3.88 2db1A8 LEU 3 HB2 -0.01 -0.04 0.10 -0.04 1.64 1.65 2db1A8 LEU 3 HB3 -0.01 0.03 0.03 -0.04 1.64 1.65 2db1A8 LEU 3 HG -0.01 -0.04 0.04 -0.04 1.64 1.59 2db1A8 LEU 3 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 2db1A8 LEU 3 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 2db1A8 GLY 4 H -0.02 0.05 0.27 -0.55 8.43 8.19 2db1A8 GLY 4 HA2 -0.02 -0.01 0.45 -0.51 4.01 3.92 2db1A8 GLY 4 HA3 -0.02 0.03 0.45 -0.51 4.01 3.95 2db1A8 PRO 5 HA -0.04 0.10 0.35 -0.51 4.44 4.34 2db1A8 PRO 5 HB2 -0.07 0.04 0.01 -0.04 2.28 2.22 2db1A8 PRO 5 HB3 -0.03 0.02 0.07 -0.04 2.02 2.03 2db1A8 PRO 5 HG2 -0.04 0.02 -0.01 -0.04 2.03 1.95 2db1A8 PRO 5 HG3 -0.03 0.06 0.04 -0.04 2.03 2.06 2db1A8 PRO 5 HD2 -0.03 0.07 0.21 -0.04 3.68 3.89 2db1A8 PRO 5 HD3 -0.02 0.12 0.18 -0.04 3.65 3.88 2db1A8 GLU 6 H -0.05 0.06 -0.62 -0.55 8.60 7.44 2db1A8 GLU 6 HA -0.15 0.09 0.71 -0.75 4.29 4.19 2db1A8 GLU 6 HB2 -0.06 -0.01 0.02 -0.04 2.09 2.00 2db1A8 GLU 6 HB3 -0.05 0.03 0.16 -0.04 1.99 2.09 2db1A8 GLU 6 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.23 2db1A8 GLU 6 HG3 -0.07 -0.03 -0.15 -0.04 2.34 2.05 2db1A8 GLY 7 H -0.09 0.38 0.09 -0.55 8.43 8.27 2db1A8 GLY 7 HA2 -0.04 0.13 0.77 -0.51 4.01 4.36 2db1A8 GLY 7 HA3 -0.04 0.05 0.25 -0.51 4.01 3.76 2db1A8 GLY 8 H -0.03 0.17 0.16 -0.55 8.43 8.18 2db1A8 GLY 8 HA2 -0.03 0.06 0.38 -0.51 4.01 3.91 2db1A8 GLY 8 HA3 -0.02 0.07 0.41 -0.51 4.01 3.96 2db1A8 GLU 9 H -0.05 0.07 -0.20 -0.55 8.60 7.87 2db1A8 GLU 9 HA 0.01 0.16 0.96 -0.75 4.29 4.66 2db1A8 GLU 9 HB2 0.07 -0.36 0.25 -0.04 2.09 2.01 2db1A8 GLU 9 HB3 0.04 0.17 -0.00 -0.04 1.99 2.15 2db1A8 GLU 9 HG2 -0.07 0.04 -0.11 -0.04 2.34 2.15 2db1A8 GLU 9 HG3 -0.06 -0.04 -0.28 -0.04 2.34 1.92 2db1A8 GLY 10 H -0.01 -0.12 0.27 -0.55 8.43 8.03 2db1A8 GLY 10 HA2 -0.25 0.13 0.61 -0.51 4.01 3.98 2db1A8 GLY 10 HA3 -0.10 0.16 0.25 -0.51 4.01 3.81 2db1A8 TYR 11 H -0.40 0.16 0.06 -0.55 8.29 7.55 2db1A8 TYR 11 HA 0.04 0.03 0.41 -0.75 4.56 4.28 2db1A8 TYR 11 HB2 0.02 -0.01 -0.04 -0.04 3.06 2.99 2db1A8 TYR 11 HB3 0.03 0.04 -0.03 -0.04 2.98 2.98 2db1A8 TYR 11 HD2 0.02 0.13 -0.22 -0.04 7.15 7.04 2db1A8 TYR 11 HE2 0.01 0.09 0.04 -0.04 6.85 6.95 2db1A8 VAL 12 H 0.15 0.27 0.43 -0.55 8.24 8.54 2db1A8 VAL 12 HA 0.12 0.30 0.96 -0.75 4.13 4.76 2db1A8 VAL 12 HB 0.10 0.02 -0.33 -0.04 2.12 1.87 2db1A8 VAL 12 HG13 0.18 -0.02 -0.12 -0.04 0.97 0.97 2db1A8 VAL 12 HG23 0.05 -0.04 -0.53 -0.04 0.95 0.38 2db1A8 VAL 13 H 0.09 0.52 0.37 -0.55 8.24 8.68 2db1A8 VAL 13 HA 0.04 0.16 1.05 -0.75 4.13 4.62 2db1A8 VAL 13 HB -0.00 0.03 -0.03 -0.04 2.12 2.08 2db1A8 VAL 13 HG13 0.05 0.00 -0.15 -0.04 0.97 0.83 2db1A8 VAL 13 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 2db1A8 LYS 14 H -0.05 0.77 0.37 -0.55 8.42 8.96 2db1A8 LYS 14 HA -0.52 0.19 0.93 -0.75 4.32 4.17 2db1A8 LYS 14 HB2 -1.12 -0.02 -0.07 -0.04 1.87 0.62 2db1A8 LYS 14 HB3 -0.15 0.01 0.06 -0.04 1.79 1.67 2db1A8 LYS 14 HG2 0.02 0.02 -0.54 -0.04 1.46 0.92 2db1A8 LYS 14 HG3 -0.54 -0.04 -0.17 -0.04 1.46 0.67 2db1A8 LYS 14 HD2 -0.17 -0.01 -0.13 -0.04 1.69 1.34 2db1A8 LYS 14 HD3 -0.10 0.00 -0.16 -0.04 1.68 1.38 2db1A8 LYS 14 HE2 -0.46 -0.01 -0.13 -0.04 2.99 2.35 2db1A8 LYS 14 HE3 -0.26 -0.02 -0.11 -0.04 2.99 2.56 2db1A8 LEU 15 H -0.29 0.53 0.26 -0.55 8.37 8.32 2db1A8 LEU 15 HA -0.18 0.30 1.02 -0.75 4.35 4.75 2db1A8 LEU 15 HB2 -0.24 0.05 0.18 -0.04 1.64 1.58 2db1A8 LEU 15 HB3 -0.27 -0.01 -0.06 -0.04 1.64 1.26 2db1A8 LEU 15 HG -0.16 0.01 -0.26 -0.04 1.64 1.19 2db1A8 LEU 15 HD13 -0.24 -0.01 -0.13 -0.04 0.93 0.51 2db1A8 LEU 15 HD23 -0.11 -0.00 -0.22 -0.04 0.89 0.51 2db1A8 ARG 16 H -0.13 0.73 0.34 -0.55 8.46 8.84 2db1A8 ARG 16 HA -0.01 0.17 0.91 -0.75 4.34 4.65 2db1A8 ARG 16 HB2 0.25 -0.01 -0.09 -0.04 1.90 2.01 2db1A8 ARG 16 HB3 0.19 0.03 0.05 -0.04 1.80 2.03 2db1A8 ARG 16 HG2 0.10 0.04 -0.06 -0.04 1.67 1.71 2db1A8 ARG 16 HG3 0.07 -0.05 0.05 -0.04 1.67 1.70 2db1A8 ARG 16 HD2 0.07 -0.01 -0.05 -0.04 3.22 3.19 2db1A8 ARG 16 HD3 0.27 0.01 -0.05 -0.04 3.22 3.41 2db1A8 GLY 17 H 0.03 0.15 0.12 -0.55 8.43 8.18 2db1A8 GLY 17 HA2 0.03 0.00 0.36 -0.51 4.01 3.89 2db1A8 GLY 17 HA3 0.01 0.19 0.70 -0.51 4.01 4.40 2db1A8 LEU 18 H -0.01 0.07 -0.12 -0.55 8.37 7.76 2db1A8 LEU 18 HA -0.06 0.09 0.44 -0.75 4.35 4.07 2db1A8 LEU 18 HB2 0.02 0.24 0.11 -0.04 1.64 1.96 2db1A8 LEU 18 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 2db1A8 LEU 18 HG -0.14 -0.09 -0.31 -0.04 1.64 1.06 2db1A8 LEU 18 HD13 -0.14 0.04 -0.05 -0.04 0.93 0.74 2db1A8 LEU 18 HD23 -0.25 -0.02 -0.14 -0.04 0.89 0.44 2db1A8 PRO 19 HA 0.08 0.14 0.45 -0.51 4.44 4.59 2db1A8 PRO 19 HB2 0.11 -0.17 0.01 -0.04 2.28 2.19 2db1A8 PRO 19 HB3 -0.05 0.11 0.11 -0.04 2.02 2.15 2db1A8 PRO 19 HG2 0.06 -0.09 0.00 -0.04 2.03 1.96 2db1A8 PRO 19 HG3 0.00 0.09 0.03 -0.04 2.03 2.12 2db1A8 PRO 19 HD2 -0.00 0.06 0.18 -0.04 3.68 3.87 2db1A8 PRO 19 HD3 -0.06 0.25 0.18 -0.04 3.65 3.98 2db1A8 TRP 20 H 0.28 0.19 0.17 -0.55 7.97 8.06 2db1A8 TRP 20 HA -0.02 0.18 0.47 -0.75 4.62 4.49 2db1A8 TRP 20 HB2 0.01 -0.02 0.12 -0.04 3.23 3.30 2db1A8 TRP 20 HB3 -0.00 -0.01 0.17 -0.04 3.23 3.35 2db1A8 TRP 20 HD1 -0.01 0.01 -0.08 -0.04 7.22 7.10 2db1A8 TRP 20 HE1 0.00 0.06 -0.00 -0.04 10.20 10.22 2db1A8 TRP 20 HE3 0.01 -0.01 0.03 -0.04 7.59 7.58 2db1A8 TRP 20 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.42 2db1A8 TRP 20 HZ3 0.01 -0.00 0.00 -0.04 7.13 7.10 2db1A8 TRP 20 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.15 2db1A8 SER 21 H 0.17 -0.06 -0.76 -0.55 8.46 7.27 2db1A8 SER 21 HA 0.05 0.26 0.83 -0.75 4.49 4.87 2db1A8 SER 21 HB2 0.11 -0.03 -0.08 -0.04 3.95 3.91 2db1A8 SER 21 HB3 0.09 -0.02 -0.03 -0.04 3.93 3.94 2db1A8 CYS 22 H 0.07 0.44 -0.26 -0.55 8.50 8.20 2db1A8 CYS 22 HA 0.05 -0.04 0.42 -0.75 4.58 4.27 2db1A8 CYS 22 HB2 0.09 0.07 0.10 -0.04 2.97 3.18 2db1A8 CYS 22 HB3 0.21 0.04 -0.02 -0.04 2.97 3.15 2db1A8 SER 23 H 0.05 0.09 0.21 -0.55 8.46 8.26 2db1A8 SER 23 HA -0.33 0.29 0.87 -0.75 4.49 4.56 2db1A8 SER 23 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.99 2db1A8 SER 23 HB3 -0.03 -0.13 0.06 -0.04 3.93 3.80 2db1A8 ILE 24 H -0.02 0.27 0.12 -0.55 8.25 8.07 2db1A8 ILE 24 HA 0.40 0.11 0.31 -0.75 4.18 4.25 2db1A8 ILE 24 HB 0.07 -0.05 0.14 -0.04 1.89 2.01 2db1A8 ILE 24 HG12 0.31 0.09 0.09 -0.04 1.49 1.95 2db1A8 ILE 24 HG13 0.11 -0.04 0.14 -0.04 1.21 1.38 2db1A8 ILE 24 HG23 0.08 0.00 -0.05 -0.04 0.93 0.92 2db1A8 ILE 24 HD13 0.05 0.05 0.10 -0.04 0.88 1.05 2db1A8 GLU 25 H 0.06 0.10 -0.31 -0.55 8.60 7.90 2db1A8 GLU 25 HA 0.05 0.06 0.36 -0.75 4.29 4.00 2db1A8 GLU 25 HB2 0.04 -0.04 0.06 -0.04 2.09 2.11 2db1A8 GLU 25 HB3 0.04 0.07 -0.05 -0.04 1.99 2.01 2db1A8 GLU 25 HG2 0.02 0.04 0.02 -0.04 2.34 2.39 2db1A8 GLU 25 HG3 0.03 -0.05 0.04 -0.04 2.34 2.32 2db1A8 ASP 26 H 0.08 0.14 -0.12 -0.55 8.40 7.95 2db1A8 ASP 26 HA 0.08 0.03 0.35 -0.75 4.63 4.34 2db1A8 ASP 26 HB2 0.09 0.03 0.20 -0.04 2.71 2.98 2db1A8 ASP 26 HB3 0.06 0.04 -0.04 -0.04 2.70 2.73 2db1A8 VAL 27 H 0.13 0.35 -0.41 -0.55 8.24 7.76 2db1A8 VAL 27 HA 0.04 0.05 0.39 -0.75 4.13 3.85 2db1A8 VAL 27 HB 0.05 0.09 0.08 -0.04 2.12 2.30 2db1A8 VAL 27 HG13 -0.07 -0.00 -0.17 -0.04 0.97 0.69 2db1A8 VAL 27 HG23 -0.03 0.02 -0.19 -0.04 0.95 0.71 2db1A8 GLN 28 H 0.08 0.68 0.06 -0.55 8.47 8.74 2db1A8 GLN 28 HA 0.05 0.03 0.26 -0.75 4.36 3.94 2db1A8 GLN 28 HB2 0.05 0.05 0.14 -0.04 2.15 2.35 2db1A8 GLN 28 HB3 0.03 -0.01 -0.05 -0.04 2.02 1.95 2db1A8 GLN 28 HG2 0.03 -0.01 -0.10 -0.04 2.40 2.28 2db1A8 GLN 28 HG3 0.05 0.11 -0.05 -0.04 2.39 2.47 2db1A8 GLN 28 HE21 0.01 0.04 -0.06 -0.04 6.97 6.92 2db1A8 GLN 28 HE22 0.01 -0.06 0.02 -0.04 7.69 7.62 2db1A8 ASN 29 H 0.07 0.63 -0.17 -0.55 8.53 8.51 2db1A8 ASN 29 HA 0.03 0.04 0.42 -0.75 4.76 4.50 2db1A8 ASN 29 HB2 0.07 0.05 0.06 -0.04 2.88 3.01 2db1A8 ASN 29 HB3 0.03 -0.02 -0.01 -0.04 2.79 2.75 2db1A8 ASN 29 HD21 0.05 0.22 -0.18 -0.04 7.03 7.08 2db1A8 ASN 29 HD22 0.03 -0.09 -0.04 -0.04 7.74 7.60 2db1A8 PHE 30 H 0.18 0.41 -0.26 -0.55 8.34 8.12 2db1A8 PHE 30 HA -0.02 -0.01 0.42 -0.75 4.62 4.26 2db1A8 PHE 30 HB2 -0.01 0.08 0.17 -0.04 3.15 3.34 2db1A8 PHE 30 HB3 -0.02 0.04 0.19 -0.04 3.06 3.23 2db1A8 PHE 30 HD2 -0.04 -0.01 -0.18 -0.04 7.28 7.00 2db1A8 PHE 30 HE2 -0.08 -0.04 -0.21 -0.04 7.38 7.01 2db1A8 PHE 30 HZ -0.09 0.13 -0.06 -0.04 7.32 7.27 2db1A8 LEU 31 H 0.17 0.69 -0.25 -0.55 8.37 8.43 2db1A8 LEU 31 HA -0.02 0.13 0.75 -0.75 4.35 4.46 2db1A8 LEU 31 HB2 0.08 0.07 0.04 -0.04 1.64 1.79 2db1A8 LEU 31 HB3 0.05 -0.13 0.10 -0.04 1.64 1.63 2db1A8 LEU 31 HG 0.32 0.05 -0.10 -0.04 1.64 1.87 2db1A8 LEU 31 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.78 2db1A8 LEU 31 HD23 0.23 0.01 -0.12 -0.04 0.89 0.97 2db1A8 SER 32 H -0.04 0.43 -0.65 -0.55 8.46 7.65 2db1A8 SER 32 HA -0.00 0.13 0.42 -0.75 4.49 4.29 2db1A8 SER 32 HB2 -0.02 -0.09 0.08 -0.04 3.95 3.88 2db1A8 SER 32 HB3 -0.02 0.21 0.19 -0.04 3.93 4.27 2db1A8 ASP 33 H -0.06 0.12 -0.39 -0.55 8.40 7.53 2db1A8 ASP 33 HA -0.03 0.05 0.35 -0.75 4.63 4.24 2db1A8 ASP 33 HB2 -0.06 0.03 -0.10 -0.04 2.71 2.53 2db1A8 ASP 33 HB3 -0.04 -0.05 0.01 -0.04 2.70 2.58 2db1A8 CYS 34 H -0.01 0.54 -0.61 -0.55 8.50 7.87 2db1A8 CYS 34 HA -0.02 0.05 0.86 -0.75 4.58 4.73 2db1A8 CYS 34 HB2 0.00 -0.17 0.00 -0.04 2.97 2.77 2db1A8 CYS 34 HB3 0.00 -0.02 -0.06 -0.04 2.97 2.85 2db1A8 THR 35 H -0.00 -0.01 0.07 -0.55 8.28 7.79 2db1A8 THR 35 HA 0.01 0.29 0.82 -0.75 4.39 4.76 2db1A8 THR 35 HB 0.01 -0.22 0.23 -0.04 4.32 4.30 2db1A8 THR 35 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 2db1A8 ILE 36 H 0.03 0.36 -0.18 -0.55 8.25 7.91 2db1A8 ILE 36 HA 0.08 0.25 0.46 -0.75 4.18 4.21 2db1A8 ILE 36 HB 0.03 -0.13 -0.03 -0.04 1.89 1.72 2db1A8 ILE 36 HG12 0.05 0.05 -0.11 -0.04 1.49 1.44 2db1A8 ILE 36 HG13 0.04 0.03 -0.08 -0.04 1.21 1.16 2db1A8 ILE 36 HG23 0.05 0.05 -0.19 -0.04 0.93 0.80 2db1A8 ILE 36 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.74 2db1A8 HIS 37 H 0.17 0.38 -0.20 -0.55 8.41 8.22 2db1A8 HIS 37 HA 0.04 0.02 0.50 -0.75 4.63 4.43 2db1A8 HIS 37 HB2 0.06 0.13 -0.12 -0.04 3.26 3.29 2db1A8 HIS 37 HB3 0.07 -0.03 -0.05 -0.04 3.20 3.15 2db1A8 HIS 37 HD2 0.06 0.04 -0.14 -0.04 6.97 6.89 2db1A8 HIS 37 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 2db1A8 ASP 38 H -0.31 0.15 0.11 -0.55 8.40 7.80 2db1A8 ASP 38 HA -0.23 -0.01 0.24 -0.75 4.63 3.89 2db1A8 ASP 38 HB2 -0.24 0.41 -0.34 -0.04 2.71 2.50 2db1A8 ASP 38 HB3 -0.17 -0.08 0.09 -0.04 2.70 2.51 2db1A8 GLY 39 H -0.06 0.21 -0.60 -0.55 8.43 7.43 2db1A8 GLY 39 HA2 -0.00 0.10 0.07 -0.51 4.01 3.66 2db1A8 GLY 39 HA3 -0.02 -0.04 0.25 -0.51 4.01 3.68 2db1A8 VAL 40 H -0.01 0.12 0.13 -0.55 8.24 7.94 2db1A8 VAL 40 HA 0.02 -0.01 0.36 -0.75 4.13 3.75 2db1A8 VAL 40 HB 0.01 0.02 0.08 -0.04 2.12 2.19 2db1A8 VAL 40 HG13 0.02 -0.01 0.05 -0.04 0.97 0.99 2db1A8 VAL 40 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 2db1A8 ALA 41 H -0.04 0.42 -0.47 -0.55 8.40 7.77 2db1A8 ALA 41 HA -0.05 0.05 0.55 -0.75 4.34 4.14 2db1A8 ALA 41 HB3 -0.04 -0.00 0.15 -0.04 1.41 1.48 2db1A8 GLY 42 H -0.04 0.17 -0.74 -0.55 8.43 7.27 2db1A8 GLY 42 HA2 0.08 0.09 0.79 -0.51 4.01 4.45 2db1A8 GLY 42 HA3 0.06 0.22 0.24 -0.51 4.01 4.02 2db1A8 VAL 43 H -0.08 0.23 0.02 -0.55 8.24 7.86 2db1A8 VAL 43 HA -0.01 0.16 0.98 -0.75 4.13 4.50 2db1A8 VAL 43 HB 0.05 -0.01 0.17 -0.04 2.12 2.28 2db1A8 VAL 43 HG13 -0.17 -0.01 -0.20 -0.04 0.97 0.55 2db1A8 VAL 43 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 2db1A8 HIS 44 H 0.10 0.60 0.14 -0.55 8.41 8.71 2db1A8 HIS 44 HA 0.10 0.15 0.95 -0.75 4.63 5.07 2db1A8 HIS 44 HB2 0.02 -0.11 0.09 -0.04 3.26 3.21 2db1A8 HIS 44 HB3 -0.00 0.08 -0.02 -0.04 3.20 3.21 2db1A8 HIS 44 HD2 0.03 0.03 -0.26 -0.04 6.97 6.73 2db1A8 HIS 44 HE1 0.01 0.01 -0.13 -0.04 7.75 7.59 2db1A8 PHE 45 H 0.34 0.16 0.12 -0.55 8.34 8.41 2db1A8 PHE 45 HA 0.01 0.09 0.76 -0.75 4.62 4.73 2db1A8 PHE 45 HB2 0.06 -0.01 0.06 -0.04 3.15 3.22 2db1A8 PHE 45 HB3 -0.28 0.06 -0.04 -0.04 3.06 2.75 2db1A8 PHE 45 HD2 -0.07 0.05 -0.10 -0.04 7.28 7.12 2db1A8 PHE 45 HE2 -0.04 -0.06 -0.21 -0.04 7.38 7.04 2db1A8 PHE 45 HZ -0.03 -0.07 -0.63 -0.04 7.32 6.54 2db1A8 ILE 46 H 0.04 0.40 0.34 -0.55 8.25 8.48 2db1A8 ILE 46 HA 0.13 0.18 0.97 -0.75 4.18 4.70 2db1A8 ILE 46 HB -0.00 -0.08 0.18 -0.04 1.89 1.95 2db1A8 ILE 46 HG12 0.11 -0.04 -0.26 -0.04 1.49 1.26 2db1A8 ILE 46 HG13 0.12 -0.17 -0.30 -0.04 1.21 0.82 2db1A8 ILE 46 HG23 0.02 0.02 0.03 -0.04 0.93 0.95 2db1A8 ILE 46 HD13 0.14 0.04 -0.22 -0.04 0.88 0.79 2db1A8 TYR 47 H 0.23 0.19 0.28 -0.55 8.29 8.43 2db1A8 TYR 47 HA -0.06 0.13 1.16 -0.75 4.56 5.03 2db1A8 TYR 47 HB2 -0.02 0.00 0.13 -0.04 3.06 3.13 2db1A8 TYR 47 HB3 -0.06 -0.01 0.13 -0.04 2.98 3.00 2db1A8 TYR 47 HD2 -0.03 0.03 -0.25 -0.04 7.15 6.86 2db1A8 TYR 47 HE2 -0.01 0.03 -0.12 -0.04 6.85 6.71 2db1A8 THR 48 H 0.03 0.45 0.38 -0.55 8.28 8.59 2db1A8 THR 48 HA 0.02 0.29 0.85 -0.75 4.39 4.79 2db1A8 THR 48 HB -0.02 0.04 0.17 -0.04 4.32 4.48 2db1A8 THR 48 HG23 -0.12 0.04 -0.07 -0.04 1.22 1.04 2db1A8 ARG 49 H 0.02 0.19 0.11 -0.55 8.46 8.23 2db1A8 ARG 49 HA 0.02 0.28 0.08 -0.75 4.34 3.97 2db1A8 ARG 49 HB2 0.03 0.09 0.07 -0.04 1.90 2.05 2db1A8 ARG 49 HB3 0.02 -0.09 0.07 -0.04 1.80 1.76 2db1A8 ARG 49 HG2 0.02 -0.03 0.00 -0.04 1.67 1.62 2db1A8 ARG 49 HG3 0.01 -0.02 -0.09 -0.04 1.67 1.53 2db1A8 ARG 49 HD2 0.01 -0.03 0.08 -0.04 3.22 3.24 2db1A8 ARG 49 HD3 0.01 0.06 0.18 -0.04 3.22 3.44 2db1A8 GLU 50 H -0.01 -0.14 -0.54 -0.55 8.60 7.37 2db1A8 GLU 50 HA -0.00 0.21 0.64 -0.75 4.29 4.38 2db1A8 GLU 50 HB2 -0.04 -0.14 0.04 -0.04 2.09 1.91 2db1A8 GLU 50 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.97 2db1A8 GLU 50 HG2 0.01 0.08 -0.04 -0.04 2.34 2.35 2db1A8 GLU 50 HG3 0.00 -0.06 -0.03 -0.04 2.34 2.21 2db1A8 GLY 51 H -0.01 -0.11 -0.04 -0.55 8.43 7.72 2db1A8 GLY 51 HA2 0.01 0.07 0.33 -0.51 4.01 3.90 2db1A8 GLY 51 HA3 -0.01 0.25 0.95 -0.51 4.01 4.69 2db1A8 ARG 52 H -0.07 -0.17 0.20 -0.55 8.46 7.87 2db1A8 ARG 52 HA -0.14 0.30 0.94 -0.75 4.34 4.69 2db1A8 ARG 52 HB2 -0.46 -0.04 -0.03 -0.04 1.90 1.32 2db1A8 ARG 52 HB3 -0.70 0.05 0.10 -0.04 1.80 1.20 2db1A8 ARG 52 HG2 -0.14 0.12 -0.18 -0.04 1.67 1.43 2db1A8 ARG 52 HG3 -0.13 -0.12 -0.21 -0.04 1.67 1.17 2db1A8 ARG 52 HD2 -0.22 -0.02 -0.04 -0.04 3.22 2.90 2db1A8 ARG 52 HD3 -0.31 0.04 -0.02 -0.04 3.22 2.89 2db1A8 GLN 53 H -0.48 0.20 0.16 -0.55 8.47 7.81 2db1A8 GLN 53 HA -0.47 0.17 0.65 -0.75 4.36 3.95 2db1A8 GLN 53 HB2 -0.36 0.01 0.27 -0.04 2.15 2.03 2db1A8 GLN 53 HB3 -0.22 0.02 0.05 -0.04 2.02 1.83 2db1A8 GLN 53 HG2 -0.52 0.01 0.01 -0.04 2.40 1.85 2db1A8 GLN 53 HG3 -0.27 -0.01 0.05 -0.04 2.39 2.12 2db1A8 GLN 53 HE21 -0.17 0.15 -0.21 -0.04 6.97 6.70 2db1A8 GLN 53 HE22 -0.16 -0.05 -0.02 -0.04 7.69 7.42 2db1A8 SER 54 H -0.22 0.34 0.37 -0.55 8.46 8.39 2db1A8 SER 54 HA -0.13 0.00 0.29 -0.75 4.49 3.89 2db1A8 SER 54 HB2 -0.04 -0.04 -0.06 -0.04 3.95 3.77 2db1A8 SER 54 HB3 -0.01 -0.00 0.00 -0.04 3.93 3.88 2db1A8 GLY 55 H -0.09 0.19 -0.33 -0.55 8.43 7.66 2db1A8 GLY 55 HA2 0.06 0.12 0.21 -0.51 4.01 3.90 2db1A8 GLY 55 HA3 0.07 0.17 0.90 -0.51 4.01 4.64 2db1A8 GLU 56 H -0.01 0.07 -0.14 -0.55 8.60 7.97 2db1A8 GLU 56 HA -0.07 0.42 0.79 -0.75 4.29 4.67 2db1A8 GLU 56 HB2 -0.00 -0.03 0.06 -0.04 2.09 2.08 2db1A8 GLU 56 HB3 -0.10 -0.00 -0.04 -0.04 1.99 1.81 2db1A8 GLU 56 HG2 -0.03 0.02 -0.06 -0.04 2.34 2.23 2db1A8 GLU 56 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.24 2db1A8 ALA 57 H -0.21 0.38 0.31 -0.55 8.40 8.33 2db1A8 ALA 57 HA -0.06 0.09 0.80 -0.75 4.34 4.42 2db1A8 ALA 57 HB3 -0.61 0.01 -0.08 -0.04 1.41 0.68 2db1A8 PHE 58 H 0.29 0.46 0.29 -0.55 8.34 8.84 2db1A8 PHE 58 HA -0.07 0.24 0.90 -0.75 4.62 4.92 2db1A8 PHE 58 HB2 -0.06 0.04 0.11 -0.04 3.15 3.20 2db1A8 PHE 58 HB3 -0.07 -0.04 0.06 -0.04 3.06 2.97 2db1A8 PHE 58 HD2 -0.12 0.03 -0.08 -0.04 7.28 7.07 2db1A8 PHE 58 HE2 -0.18 -0.00 -0.13 -0.04 7.38 7.03 2db1A8 PHE 58 HZ -0.21 0.02 -0.12 -0.04 7.32 6.97 2db1A8 VAL 59 H 0.12 0.34 0.37 -0.55 8.24 8.52 2db1A8 VAL 59 HA 0.10 0.17 0.91 -0.75 4.13 4.56 2db1A8 VAL 59 HB 0.02 -0.06 0.02 -0.04 2.12 2.06 2db1A8 VAL 59 HG13 0.04 0.04 -0.17 -0.04 0.97 0.83 2db1A8 VAL 59 HG23 -0.08 -0.02 -0.40 -0.04 0.95 0.41 2db1A8 GLU 60 H 0.15 0.77 0.31 -0.55 8.60 9.28 2db1A8 GLU 60 HA 0.13 0.18 0.87 -0.75 4.29 4.71 2db1A8 GLU 60 HB2 0.21 0.09 0.25 -0.04 2.09 2.59 2db1A8 GLU 60 HB3 0.15 0.03 0.12 -0.04 1.99 2.25 2db1A8 GLU 60 HG2 0.09 -0.04 -0.03 -0.04 2.34 2.32 2db1A8 GLU 60 HG3 0.22 0.00 -0.01 -0.04 2.34 2.51 2db1A8 LEU 61 H 0.15 0.63 0.28 -0.55 8.37 8.88 2db1A8 LEU 61 HA 0.10 0.15 0.77 -0.75 4.35 4.62 2db1A8 LEU 61 HB2 0.15 0.01 -0.07 -0.04 1.64 1.69 2db1A8 LEU 61 HB3 0.03 -0.23 0.07 -0.04 1.64 1.47 2db1A8 LEU 61 HG 0.10 0.11 -0.42 -0.04 1.64 1.39 2db1A8 LEU 61 HD13 0.02 0.01 -0.37 -0.04 0.93 0.56 2db1A8 LEU 61 HD23 0.05 0.03 -0.33 -0.04 0.89 0.60 2db1A8 GLU 62 H 0.06 0.04 0.15 -0.55 8.60 8.30 2db1A8 GLU 62 HA 0.14 0.18 0.83 -0.75 4.29 4.69 2db1A8 GLU 62 HB2 0.09 0.21 0.07 -0.04 2.09 2.42 2db1A8 GLU 62 HB3 0.04 -0.14 0.19 -0.04 1.99 2.03 2db1A8 GLU 62 HG2 0.05 -0.01 -0.01 -0.04 2.34 2.33 2db1A8 GLU 62 HG3 0.07 -0.03 -0.13 -0.04 2.34 2.21 2db1A8 SER 63 H -0.07 0.02 0.18 -0.55 8.46 8.05 2db1A8 SER 63 HA 0.03 0.30 0.84 -0.75 4.49 4.91 2db1A8 SER 63 HB2 -0.13 -0.07 0.04 -0.04 3.95 3.76 2db1A8 SER 63 HB3 -0.10 -0.07 0.20 -0.04 3.93 3.92 2db1A8 GLU 64 H -0.59 0.23 0.17 -0.55 8.60 7.87 2db1A8 GLU 64 HA -1.33 0.11 0.46 -0.75 4.29 2.77 2db1A8 GLU 64 HB2 -0.01 0.07 0.16 -0.04 2.09 2.27 2db1A8 GLU 64 HB3 -0.13 -0.02 0.16 -0.04 1.99 1.95 2db1A8 GLU 64 HG2 -0.03 0.00 -0.13 -0.04 2.34 2.14 2db1A8 GLU 64 HG3 0.12 0.00 0.05 -0.04 2.34 2.47 2db1A8 ASP 65 H -0.20 0.13 0.01 -0.55 8.40 7.79 2db1A8 ASP 65 HA -0.08 0.08 0.32 -0.75 4.63 4.20 2db1A8 ASP 65 HB2 -0.09 -0.08 0.06 -0.04 2.71 2.56 2db1A8 ASP 65 HB3 -0.06 0.12 -0.06 -0.04 2.70 2.66 2db1A8 ASP 66 H -0.18 0.01 -0.66 -0.55 8.40 7.03 2db1A8 ASP 66 HA -0.05 0.12 0.38 -0.75 4.63 4.33 2db1A8 ASP 66 HB2 -0.12 0.32 0.15 -0.04 2.71 3.01 2db1A8 ASP 66 HB3 -0.02 0.05 -0.02 -0.04 2.70 2.66 2db1A8 VAL 67 H -0.15 0.41 -0.03 -0.55 8.24 7.92 2db1A8 VAL 67 HA 0.02 0.04 0.33 -0.75 4.13 3.76 2db1A8 VAL 67 HB -0.00 -0.00 0.16 -0.04 2.12 2.23 2db1A8 VAL 67 HG13 0.08 0.01 -0.05 -0.04 0.97 0.97 2db1A8 VAL 67 HG23 0.10 -0.03 0.09 -0.04 0.95 1.06 2db1A8 LYS 68 H -0.04 0.26 -0.13 -0.55 8.42 7.95 2db1A8 LYS 68 HA 0.00 0.02 0.32 -0.75 4.32 3.90 2db1A8 LYS 68 HB2 -0.03 0.12 0.07 -0.04 1.87 1.98 2db1A8 LYS 68 HB3 -0.01 0.02 0.02 -0.04 1.79 1.77 2db1A8 LYS 68 HG2 0.00 0.01 0.00 -0.04 1.46 1.44 2db1A8 LYS 68 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.33 2db1A8 LYS 68 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.63 2db1A8 LYS 68 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.65 2db1A8 LYS 68 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 2db1A8 LYS 68 HE3 -0.04 -0.14 -0.17 -0.04 2.99 2.61 2db1A8 LEU 69 H -0.03 0.44 -0.40 -0.55 8.37 7.83 2db1A8 LEU 69 HA -0.03 0.04 0.42 -0.75 4.35 4.02 2db1A8 LEU 69 HB2 -0.03 0.09 0.08 -0.04 1.64 1.74 2db1A8 LEU 69 HB3 -0.03 -0.04 -0.11 -0.04 1.64 1.42 2db1A8 LEU 69 HG -0.04 0.13 0.03 -0.04 1.64 1.72 2db1A8 LEU 69 HD13 -0.04 -0.04 -0.09 -0.04 0.93 0.73 2db1A8 LEU 69 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 2db1A8 ALA 70 H -0.01 0.71 0.03 -0.55 8.40 8.58 2db1A8 ALA 70 HA 0.00 0.01 0.32 -0.75 4.34 3.92 2db1A8 ALA 70 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 2db1A8 LEU 71 H -0.00 0.56 -0.36 -0.55 8.37 8.02 2db1A8 LEU 71 HA -0.02 -0.03 0.30 -0.75 4.35 3.85 2db1A8 LEU 71 HB2 0.00 0.22 0.05 -0.04 1.64 1.88 2db1A8 LEU 71 HB3 0.00 -0.04 0.04 -0.04 1.64 1.60 2db1A8 LEU 71 HG 0.02 0.15 -0.08 -0.04 1.64 1.69 2db1A8 LEU 71 HD13 0.03 -0.04 -0.09 -0.04 0.93 0.80 2db1A8 LEU 71 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.74 2db1A8 LYS 72 H -0.02 0.48 -0.57 -0.55 8.42 7.76 2db1A8 LYS 72 HA -0.02 0.03 0.53 -0.75 4.32 4.10 2db1A8 LYS 72 HB2 -0.04 0.21 0.14 -0.04 1.87 2.13 2db1A8 LYS 72 HB3 -0.04 -0.08 0.14 -0.04 1.79 1.77 2db1A8 LYS 72 HG2 -0.02 -0.08 0.04 -0.04 1.46 1.36 2db1A8 LYS 72 HG3 -0.02 0.27 0.23 -0.04 1.46 1.90 2db1A8 LYS 72 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.64 2db1A8 LYS 72 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 2db1A8 LYS 72 HE2 -0.02 0.05 -0.20 -0.04 2.99 2.77 2db1A8 LYS 72 HE3 -0.02 -0.05 -0.05 -0.04 2.99 2.83 2db1A8 LYS 73 H -0.03 0.46 -0.44 -0.55 8.42 7.87 2db1A8 LYS 73 HA -0.11 0.12 0.61 -0.75 4.32 4.18 2db1A8 LYS 73 HB2 0.11 0.02 0.05 -0.04 1.87 2.00 2db1A8 LYS 73 HB3 -0.31 -0.05 0.13 -0.04 1.79 1.51 2db1A8 LYS 73 HG2 -0.06 0.10 0.07 -0.04 1.46 1.53 2db1A8 LYS 73 HG3 -0.08 -0.09 0.03 -0.04 1.46 1.28 2db1A8 LYS 73 HD2 -0.19 0.05 -0.11 -0.04 1.69 1.39 2db1A8 LYS 73 HD3 -0.13 -0.07 -0.07 -0.04 1.68 1.36 2db1A8 LYS 73 HE2 -0.27 -0.13 0.20 -0.04 2.99 2.75 2db1A8 LYS 73 HE3 -0.75 0.02 0.12 -0.04 2.99 2.33 2db1A8 ASP 74 H -0.03 0.23 -0.69 -0.55 8.40 7.37 2db1A8 ASP 74 HA -0.05 -0.20 0.60 -0.75 4.63 4.23 2db1A8 ASP 74 HB2 -0.09 -0.01 0.20 -0.04 2.71 2.77 2db1A8 ASP 74 HB3 -0.03 0.18 0.16 -0.04 2.70 2.97 2db1A8 ARG 75 H -0.02 0.07 0.37 -0.55 8.46 8.33 2db1A8 ARG 75 HA 0.14 -0.01 0.39 -0.75 4.34 4.10 2db1A8 ARG 75 HB2 0.03 0.11 -0.35 -0.04 1.90 1.65 2db1A8 ARG 75 HB3 0.10 -0.02 0.27 -0.04 1.80 2.11 2db1A8 ARG 75 HG2 0.08 -0.01 0.07 -0.04 1.67 1.76 2db1A8 ARG 75 HG3 0.03 -0.05 0.05 -0.04 1.67 1.65 2db1A8 ARG 75 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.15 2db1A8 ARG 75 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 2db1A8 GLU 76 H 0.06 0.26 -0.16 -0.55 8.60 8.22 2db1A8 GLU 76 HA -0.09 0.15 0.59 -0.75 4.29 4.18 2db1A8 GLU 76 HB2 0.20 0.25 0.10 -0.04 2.09 2.60 2db1A8 GLU 76 HB3 -0.04 -0.15 0.08 -0.04 1.99 1.83 2db1A8 GLU 76 HG2 -0.07 0.14 -0.23 -0.04 2.34 2.14 2db1A8 GLU 76 HG3 -0.22 -0.06 0.07 -0.04 2.34 2.10 2db1A8 SER 77 H -0.12 0.19 0.11 -0.55 8.46 8.09 2db1A8 SER 77 HA -0.35 0.24 1.03 -0.75 4.49 4.65 2db1A8 SER 77 HB2 -0.23 0.03 -0.13 -0.04 3.95 3.58 2db1A8 SER 77 HB3 -0.59 0.04 -0.14 -0.04 3.93 3.20 2db1A8 MET 78 H -0.02 0.46 0.09 -0.55 8.47 8.46 2db1A8 MET 78 HA 0.16 0.15 0.87 -0.75 4.52 4.95 2db1A8 MET 78 HB2 0.16 0.04 -0.05 -0.04 2.15 2.25 2db1A8 MET 78 HB3 -0.07 0.03 0.03 -0.04 2.03 1.98 2db1A8 MET 78 HG2 0.04 -0.05 -0.30 -0.04 2.63 2.29 2db1A8 MET 78 HG3 0.17 0.05 -0.03 -0.04 2.56 2.71 2db1A8 MET 78 HE3 -0.41 0.01 -0.22 -0.04 2.10 1.43 2db1A8 GLY 79 H 0.05 0.25 0.10 -0.55 8.43 8.29 2db1A8 GLY 79 HA2 0.07 0.04 0.38 -0.51 4.01 3.99 2db1A8 GLY 79 HA3 0.10 0.01 0.52 -0.51 4.01 4.13 2db1A8 HIS 80 H -0.01 0.24 0.31 -0.55 8.41 8.40 2db1A8 HIS 80 HA 0.02 0.21 0.75 -0.75 4.63 4.85 2db1A8 HIS 80 HB2 0.02 0.01 0.16 -0.04 3.26 3.41 2db1A8 HIS 80 HB3 0.01 -0.00 -0.10 -0.04 3.20 3.07 2db1A8 HIS 80 HD2 0.01 -0.05 0.02 -0.04 6.97 6.91 2db1A8 HIS 80 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.64 2db1A8 ARG 81 H -0.14 0.36 0.03 -0.55 8.46 8.16 2db1A8 ARG 81 HA -0.02 0.19 0.87 -0.75 4.34 4.63 2db1A8 ARG 81 HB2 -0.20 0.01 0.08 -0.04 1.90 1.74 2db1A8 ARG 81 HB3 -0.08 0.13 0.17 -0.04 1.80 1.98 2db1A8 ARG 81 HG2 -0.28 0.12 -0.05 -0.04 1.67 1.42 2db1A8 ARG 81 HG3 -1.03 -0.14 -0.22 -0.04 1.67 0.24 2db1A8 ARG 81 HD2 -0.18 -0.10 -0.01 -0.04 3.22 2.89 2db1A8 ARG 81 HD3 -0.13 0.03 -0.06 -0.04 3.22 3.01 2db1A8 TYR 82 H 0.15 0.14 0.20 -0.55 8.29 8.23 2db1A8 TYR 82 HA -0.00 0.25 1.00 -0.75 4.56 5.05 2db1A8 TYR 82 HB2 -0.03 -0.08 0.14 -0.04 3.06 3.05 2db1A8 TYR 82 HB3 -0.02 0.01 -0.05 -0.04 2.98 2.89 2db1A8 TYR 82 HD2 -0.01 -0.08 -0.14 -0.04 7.15 6.88 2db1A8 TYR 82 HE2 0.00 0.02 -0.07 -0.04 6.85 6.76 2db1A8 ILE 83 H 0.01 0.51 0.11 -0.55 8.25 8.34 2db1A8 ILE 83 HA -0.09 0.34 0.94 -0.75 4.18 4.61 2db1A8 ILE 83 HB -0.05 0.01 -0.06 -0.04 1.89 1.75 2db1A8 ILE 83 HG12 -0.07 -0.13 -0.25 -0.04 1.49 0.99 2db1A8 ILE 83 HG13 -0.76 -0.02 -0.16 -0.04 1.21 0.23 2db1A8 ILE 83 HG23 -0.53 -0.00 -0.20 -0.04 0.93 0.16 2db1A8 ILE 83 HD13 -0.16 0.01 -0.46 -0.04 0.88 0.23 2db1A8 GLU 84 H -0.13 0.78 0.30 -0.55 8.60 9.01 2db1A8 GLU 84 HA -0.17 -0.02 1.11 -0.75 4.29 4.45 2db1A8 GLU 84 HB2 -0.17 -0.06 0.12 -0.04 2.09 1.94 2db1A8 GLU 84 HB3 -0.51 0.06 0.02 -0.04 1.99 1.51 2db1A8 GLU 84 HG2 -0.04 -0.01 -0.03 -0.04 2.34 2.22 2db1A8 GLU 84 HG3 -0.01 0.02 -0.33 -0.04 2.34 1.98 2db1A8 VAL 85 H -0.24 0.08 0.16 -0.55 8.24 7.69 2db1A8 VAL 85 HA -0.23 0.23 0.72 -0.75 4.13 4.11 2db1A8 VAL 85 HB -0.10 -0.02 0.00 -0.04 2.12 1.97 2db1A8 VAL 85 HG13 -0.03 -0.05 -0.26 -0.04 0.97 0.59 2db1A8 VAL 85 HG23 0.05 0.03 -0.34 -0.04 0.95 0.64 2db1A8 PHE 86 H -0.07 0.49 0.32 -0.55 8.34 8.52 2db1A8 PHE 86 HA -0.02 0.14 0.89 -0.75 4.62 4.88 2db1A8 PHE 86 HB2 -0.13 -0.03 0.06 -0.04 3.15 3.01 2db1A8 PHE 86 HB3 -0.05 0.02 -0.06 -0.04 3.06 2.93 2db1A8 PHE 86 HD2 -0.06 -0.04 -0.07 -0.04 7.28 7.07 2db1A8 PHE 86 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.22 2db1A8 PHE 86 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 2db1A8 LYS 87 H 0.17 0.18 0.13 -0.55 8.42 8.35 2db1A8 LYS 87 HA 0.09 0.11 0.69 -0.75 4.32 4.45 2db1A8 LYS 87 HB2 0.08 0.01 0.12 -0.04 1.87 2.05 2db1A8 LYS 87 HB3 0.10 -0.00 0.15 -0.04 1.79 2.00 2db1A8 LYS 87 HG2 0.08 0.01 0.04 -0.04 1.46 1.55 2db1A8 LYS 87 HG3 0.08 -0.02 -0.02 -0.04 1.46 1.45 2db1A8 LYS 87 HD2 0.10 -0.04 -0.19 -0.04 1.69 1.52 2db1A8 LYS 87 HD3 0.12 0.17 -0.24 -0.04 1.68 1.69 2db1A8 LYS 87 HE2 0.12 -0.04 -0.02 -0.04 2.99 3.01 2db1A8 LYS 87 HE3 0.10 -0.02 -0.07 -0.04 2.99 2.96 2db1A8 SER 88 H 0.10 0.48 0.41 -0.55 8.46 8.90 2db1A8 SER 88 HA 0.13 0.14 0.78 -0.75 4.49 4.78 2db1A8 SER 88 HB2 0.06 0.01 -0.30 -0.04 3.95 3.68 2db1A8 SER 88 HB3 0.15 0.02 -0.16 -0.04 3.93 3.89 2db1A8 HIS 89 H -0.08 0.11 0.13 -0.55 8.41 8.03 2db1A8 HIS 89 HA 0.05 0.27 0.86 -0.75 4.63 5.05 2db1A8 HIS 89 HB2 0.00 -0.21 0.20 -0.04 3.26 3.21 2db1A8 HIS 89 HB3 0.03 0.09 0.03 -0.04 3.20 3.30 2db1A8 HIS 89 HD2 0.07 0.05 0.03 -0.04 6.97 7.07 2db1A8 HIS 89 HE1 0.08 0.19 -0.22 -0.04 7.75 7.76 2db1A8 ARG 90 H 0.12 -0.07 0.29 -0.55 8.46 8.25 2db1A8 ARG 90 HA -0.08 0.20 0.59 -0.75 4.34 4.30 2db1A8 ARG 90 HB2 -0.02 0.14 0.08 -0.04 1.90 2.06 2db1A8 ARG 90 HB3 0.01 -0.25 0.31 -0.04 1.80 1.83 2db1A8 ARG 90 HG2 -0.04 0.08 -0.10 -0.04 1.67 1.57 2db1A8 ARG 90 HG3 -0.06 0.02 -0.37 -0.04 1.67 1.22 2db1A8 ARG 90 HD2 -0.11 -0.03 -0.06 -0.04 3.22 2.98 2db1A8 ARG 90 HD3 -0.05 0.02 -0.08 -0.04 3.22 3.07 2db1A8 THR 91 H 0.18 0.04 0.19 -0.55 8.28 8.14 2db1A8 THR 91 HA 0.06 0.12 0.37 -0.75 4.39 4.19 2db1A8 THR 91 HB 0.35 -0.08 0.03 -0.04 4.32 4.59 2db1A8 THR 91 HG23 0.10 0.01 0.08 -0.04 1.22 1.37 2db1A8 GLU 92 H -0.29 -0.12 -1.02 -0.55 8.60 6.63 2db1A8 GLU 92 HA 0.27 0.19 0.56 -0.75 4.29 4.56 2db1A8 GLU 92 HB2 -0.40 0.06 0.02 -0.04 2.09 1.73 2db1A8 GLU 92 HB3 -0.93 -0.03 0.02 -0.04 1.99 1.01 2db1A8 GLU 92 HG2 -0.16 0.02 -0.21 -0.04 2.34 1.95 2db1A8 GLU 92 HG3 0.00 -0.00 -0.15 -0.04 2.34 2.15 2db1A8 MET 93 H -0.39 0.30 0.06 -0.55 8.47 7.90 2db1A8 MET 93 HA -1.41 -0.01 0.29 -0.75 4.52 2.64 2db1A8 MET 93 HB2 -0.62 -0.02 0.09 -0.04 2.15 1.55 2db1A8 MET 93 HB3 -0.39 0.06 0.11 -0.04 2.03 1.77 2db1A8 MET 93 HG2 -0.68 0.04 -0.16 -0.04 2.63 1.78 2db1A8 MET 93 HG3 -1.10 -0.03 0.02 -0.04 2.56 1.40 2db1A8 MET 93 HE3 -0.38 0.02 -0.13 -0.04 2.10 1.56 2db1A8 ASP 94 H -0.28 0.32 -1.01 -0.55 8.40 6.89 2db1A8 ASP 94 HA -0.27 0.04 0.42 -0.75 4.63 4.07 2db1A8 ASP 94 HB2 -0.07 0.17 -0.02 -0.04 2.71 2.75 2db1A8 ASP 94 HB3 -0.07 0.01 -0.07 -0.04 2.70 2.53 2db1A8 TRP 95 H -0.08 0.45 0.02 -0.55 7.97 7.82 2db1A8 TRP 95 HA -0.38 0.07 0.53 -0.75 4.62 4.09 2db1A8 TRP 95 HB2 -0.14 -0.02 0.06 -0.04 3.23 3.09 2db1A8 TRP 95 HB3 -0.11 0.11 0.19 -0.04 3.23 3.38 2db1A8 TRP 95 HD1 -0.07 -0.01 0.18 -0.04 7.22 7.28 2db1A8 TRP 95 HE1 -0.02 -0.06 -0.03 -0.04 10.20 10.04 2db1A8 TRP 95 HE3 -0.07 -0.03 -0.35 -0.04 7.59 7.09 2db1A8 TRP 95 HZ2 0.02 -0.04 -0.06 -0.04 7.44 7.33 2db1A8 TRP 95 HZ3 0.14 0.07 -0.08 -0.04 7.13 7.22 2db1A8 TRP 95 HH2 0.04 -0.01 -0.04 -0.04 7.19 7.14 2db1A8 VAL 96 H -1.56 0.48 -0.06 -0.55 8.24 6.56 2db1A8 VAL 96 HA -2.33 0.08 0.25 -0.75 4.13 1.38 2db1A8 VAL 96 HB -0.85 -0.02 -0.02 -0.04 2.12 1.19 2db1A8 VAL 96 HG13 -1.59 -0.04 -0.15 -0.04 0.97 -0.85 2db1A8 VAL 96 HG23 -1.16 0.02 -0.19 -0.04 0.95 -0.42 2db1A8 LEU 97 H -0.58 0.19 -0.76 -0.55 8.37 6.68 2db1A8 LEU 97 HA -0.20 0.06 0.52 -0.75 4.35 3.97 2db1A8 LEU 97 HB2 -0.29 0.11 0.16 -0.04 1.64 1.58 2db1A8 LEU 97 HB3 -0.13 -0.04 -0.04 -0.04 1.64 1.40 2db1A8 LEU 97 HG -0.48 0.03 -0.01 -0.04 1.64 1.15 2db1A8 LEU 97 HD13 -0.36 -0.05 -0.06 -0.04 0.93 0.43 2db1A8 LEU 97 HD23 -0.00 -0.04 -0.09 -0.04 0.89 0.73 2db1A8 LYS 98 H -0.23 0.45 0.04 -0.55 8.42 8.12 2db1A8 LYS 98 HA -0.03 -0.05 0.37 -0.75 4.32 3.86 2db1A8 LYS 98 HB2 -0.45 0.05 0.11 -0.04 1.87 1.54 2db1A8 LYS 98 HB3 0.03 -0.02 0.09 -0.04 1.79 1.85 2db1A8 LYS 98 HG2 -0.04 -0.06 0.08 -0.04 1.46 1.40 2db1A8 LYS 98 HG3 -0.13 0.10 0.23 -0.04 1.46 1.62 2db1A8 LYS 98 HD2 -0.07 -0.08 -0.11 -0.04 1.69 1.39 2db1A8 LYS 98 HD3 -0.12 -0.05 -0.03 -0.04 1.68 1.44 2db1A8 LYS 98 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.92 2db1A8 LYS 98 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 2db1A8 HIS 99 H -0.18 0.23 -0.99 -0.55 8.41 6.92 2db1A8 HIS 99 HA 0.07 0.15 0.85 -0.75 4.63 4.95 2db1A8 HIS 99 HB2 0.35 0.00 0.06 -0.04 3.26 3.63 2db1A8 HIS 99 HB3 0.18 -0.07 0.11 -0.04 3.20 3.38 2db1A8 HIS 99 HD2 0.42 -0.06 -0.07 -0.04 6.97 7.21 2db1A8 HIS 99 HE1 0.08 -0.04 -0.09 -0.04 7.75 7.66 2db1A8 SER 100 H 0.04 0.49 -0.13 -0.55 8.46 8.31 2db1A8 SER 100 HA 0.04 0.11 0.97 -0.75 4.49 4.86 2db1A8 SER 100 HB2 0.02 -0.24 0.29 -0.04 3.95 3.99 2db1A8 SER 100 HB3 -0.08 0.22 0.35 -0.04 3.93 4.38 2db1A8 GLY 101 H 0.10 0.15 0.15 -0.55 8.43 8.29 2db1A8 GLY 101 HA2 0.11 -0.13 -0.07 -0.51 4.01 3.41 2db1A8 GLY 101 HA3 0.01 -0.01 0.26 -0.51 4.01 3.76 2db1A8 PRO 102 HA 0.01 0.03 0.45 -0.51 4.44 4.42 2db1A8 PRO 102 HB2 -0.02 -0.02 -0.07 -0.04 2.28 2.13 2db1A8 PRO 102 HB3 -0.01 0.19 -0.25 -0.04 2.02 1.91 2db1A8 PRO 102 HG2 -0.06 -0.03 0.05 -0.04 2.03 1.96 2db1A8 PRO 102 HG3 -0.04 0.03 -0.07 -0.04 2.03 1.90 2db1A8 PRO 102 HD2 -0.08 0.05 0.19 -0.04 3.68 3.79 2db1A8 PRO 102 HD3 0.01 0.12 0.16 -0.04 3.65 3.89 2db1A8 ASN 103 H -0.04 0.02 -0.09 -0.55 8.53 7.88 2db1A8 ASN 103 HA -0.01 0.13 0.74 -0.75 4.76 4.86 2db1A8 ASN 103 HB2 -0.04 -0.04 0.01 -0.04 2.88 2.77 2db1A8 ASN 103 HB3 -0.04 -0.01 -0.05 -0.04 2.79 2.65 2db1A8 ASN 103 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 2db1A8 ASN 103 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 2db1A8 SER 104 H 0.01 0.11 0.11 -0.55 8.46 8.14 2db1A8 SER 104 HA 0.04 0.28 0.89 -0.75 4.49 4.95 2db1A8 SER 104 HB2 0.03 -0.13 0.09 -0.04 3.95 3.90 2db1A8 SER 104 HB3 0.09 0.14 0.05 -0.04 3.93 4.17 2db1A8 ALA 105 H 0.03 0.26 0.09 -0.55 8.40 8.23 2db1A8 ALA 105 HA 0.01 0.02 0.53 -0.75 4.34 4.15 2db1A8 ALA 105 HB3 0.01 0.00 0.06 -0.04 1.41 1.45 2db1A8 SER 106 H 0.02 0.21 0.24 -0.55 8.46 8.38 2db1A8 SER 106 HA 0.04 0.04 0.56 -0.75 4.49 4.38 2db1A8 SER 106 HB2 0.02 -0.05 0.08 -0.04 3.95 3.96 2db1A8 SER 106 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 2db1A8 GLY 107 H 0.04 0.21 0.16 -0.55 8.43 8.29 2db1A8 GLY 107 HA2 0.02 -0.02 0.39 -0.51 4.01 3.89 2db1A8 GLY 107 HA3 0.02 0.19 0.77 -0.51 4.01 4.48 2db1A8 PRO 108 HA 0.01 0.10 0.38 -0.51 4.44 4.42 2db1A8 PRO 108 HB2 0.01 0.01 0.02 -0.04 2.28 2.27 2db1A8 PRO 108 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2db1A8 PRO 108 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 2db1A8 PRO 108 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2db1A8 PRO 108 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 2db1A8 PRO 108 HD3 0.02 0.12 0.17 -0.04 3.65 3.92 2db1A8 SER 109 H 0.01 0.09 -0.47 -0.55 8.46 7.54 2db1A8 SER 109 HA 0.01 0.18 0.85 -0.75 4.49 4.77 2db1A8 SER 109 HB2 0.01 -0.06 0.07 -0.04 3.95 3.93 2db1A8 SER 109 HB3 0.01 -0.00 -0.10 -0.04 3.93 3.79 2db1A8 SER 110 H 0.00 0.10 0.09 -0.55 8.46 8.11 2db1A8 SER 110 HA 0.00 -0.00 0.30 -0.75 4.49 4.04 2db1A8 SER 110 HB2 0.00 -0.09 -0.13 -0.04 3.95 3.69 2db1A8 SER 110 HB3 0.00 0.23 0.14 -0.04 3.93 4.26 2db1A8 GLY 111 H 0.00 0.04 -0.29 -0.55 8.43 7.63 2db1A8 GLY 111 HA2 0.00 0.27 0.66 -0.51 4.01 4.43 2db1A8 GLY 111 HA3 0.00 0.13 -0.05 -0.51 4.01 3.58