============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 18 0.900 -8.873 0.699 1.870 -99.200 -91.000 PHE 20 1.000 -11.110 -3.637 2.837 -99.200 -91.000 HIS 23 0.900 -22.877 -7.310 5.758 -99.200 -91.000 PHE 24 1.000 -22.870 -13.829 4.446 -99.200 -91.000 PHE 25 1.000 -20.499 -6.781 0.140 -99.200 -91.000 PHE 30 1.000 -20.570 -4.580 -11.145 -99.200 -91.000 PHE 44 1.000 -18.088 -14.089 3.168 -99.200 -91.000 HIS 56 0.900 -14.791 -11.150 -5.569 -99.200 -91.000 HIS 58 0.900 -9.592 -15.193 -3.048 -99.200 -91.000 TYR 62 0.840 -4.672 -8.316 -5.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2db6A7 GLY 1 HA2 0.00 -0.09 0.21 -0.51 4.01 3.62 2db6A7 GLY 1 HA3 0.00 -0.05 0.18 -0.51 4.01 3.63 2db6A7 SER 2 H 0.00 0.20 0.10 -0.55 8.46 8.22 2db6A7 SER 2 HA -0.00 0.01 0.51 -0.75 4.49 4.26 2db6A7 SER 2 HB2 0.00 0.14 -0.33 -0.04 3.95 3.72 2db6A7 SER 2 HB3 -0.00 -0.01 -0.09 -0.04 3.93 3.79 2db6A7 SER 3 H -0.00 0.16 0.17 -0.55 8.46 8.24 2db6A7 SER 3 HA -0.00 0.20 0.92 -0.75 4.49 4.86 2db6A7 SER 3 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 2db6A7 SER 3 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 2db6A7 GLY 4 H -0.00 0.11 0.01 -0.55 8.43 8.01 2db6A7 GLY 4 HA2 -0.00 -0.09 0.39 -0.51 4.01 3.81 2db6A7 GLY 4 HA3 -0.00 0.26 0.65 -0.51 4.01 4.41 2db6A7 SER 5 H -0.00 0.12 0.15 -0.55 8.46 8.18 2db6A7 SER 5 HA -0.00 0.12 0.43 -0.75 4.49 4.29 2db6A7 SER 5 HB2 -0.00 -0.03 0.12 -0.04 3.95 3.99 2db6A7 SER 5 HB3 -0.00 0.06 0.04 -0.04 3.93 3.99 2db6A7 SER 6 H -0.00 -0.01 -0.06 -0.55 8.46 7.84 2db6A7 SER 6 HA -0.00 0.01 0.32 -0.75 4.49 4.06 2db6A7 SER 6 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.93 2db6A7 SER 6 HB3 -0.00 -0.05 0.10 -0.04 3.93 3.94 2db6A7 GLY 7 H -0.00 0.16 -0.37 -0.55 8.43 7.67 2db6A7 GLY 7 HA2 -0.00 0.09 0.25 -0.51 4.01 3.84 2db6A7 GLY 7 HA3 -0.00 0.04 0.45 -0.51 4.01 3.98 2db6A7 GLU 8 H -0.00 0.13 0.00 -0.55 8.60 8.18 2db6A7 GLU 8 HA -0.00 0.24 0.88 -0.75 4.29 4.66 2db6A7 GLU 8 HB2 -0.00 -0.06 0.15 -0.04 2.09 2.13 2db6A7 GLU 8 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 2db6A7 GLU 8 HG2 -0.00 0.15 -0.21 -0.04 2.34 2.23 2db6A7 GLU 8 HG3 -0.00 -0.06 -0.20 -0.04 2.34 2.03 2db6A7 PRO 9 HA -0.00 0.06 0.42 -0.51 4.44 4.40 2db6A7 PRO 9 HB2 -0.00 0.15 -0.05 -0.04 2.28 2.33 2db6A7 PRO 9 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 2db6A7 PRO 9 HG2 -0.00 0.04 -0.03 -0.04 2.03 1.99 2db6A7 PRO 9 HG3 -0.00 -0.00 -0.04 -0.04 2.03 1.94 2db6A7 PRO 9 HD2 -0.00 0.17 0.05 -0.04 3.68 3.86 2db6A7 PRO 9 HD3 -0.00 0.03 -0.38 -0.04 3.65 3.26 2db6A7 PRO 10 HA -0.00 0.05 0.42 -0.51 4.44 4.40 2db6A7 PRO 10 HB2 -0.00 0.04 -0.11 -0.04 2.28 2.16 2db6A7 PRO 10 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 2db6A7 PRO 10 HG2 -0.00 0.05 0.05 -0.04 2.03 2.08 2db6A7 PRO 10 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2db6A7 PRO 10 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 2db6A7 PRO 10 HD3 -0.00 0.14 0.20 -0.04 3.65 3.94 2db6A7 LYS 11 H 0.00 0.11 0.13 -0.55 8.42 8.10 2db6A7 LYS 11 HA -0.00 0.14 0.65 -0.75 4.32 4.35 2db6A7 LYS 11 HB2 0.00 -0.04 0.20 -0.04 1.87 1.99 2db6A7 LYS 11 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 2db6A7 LYS 11 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 2db6A7 LYS 11 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 2db6A7 LYS 11 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 2db6A7 LYS 11 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2db6A7 LYS 11 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2db6A7 LYS 11 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 2db6A7 LEU 12 H -0.00 0.38 0.19 -0.55 8.37 8.39 2db6A7 LEU 12 HA 0.00 0.05 0.63 -0.75 4.35 4.28 2db6A7 LEU 12 HB2 0.00 -0.12 0.05 -0.04 1.64 1.53 2db6A7 LEU 12 HB3 0.00 0.05 -0.32 -0.04 1.64 1.32 2db6A7 LEU 12 HG -0.01 0.12 -0.26 -0.04 1.64 1.46 2db6A7 LEU 12 HD13 -0.01 0.04 -0.08 -0.04 0.93 0.84 2db6A7 LEU 12 HD23 -0.00 -0.03 -0.14 -0.04 0.89 0.68 2db6A7 VAL 13 H 0.00 0.09 0.14 -0.55 8.24 7.92 2db6A7 VAL 13 HA -0.00 0.17 0.63 -0.75 4.13 4.17 2db6A7 VAL 13 HB 0.00 0.01 0.02 -0.04 2.12 2.11 2db6A7 VAL 13 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 2db6A7 VAL 13 HG23 0.01 -0.04 0.06 -0.04 0.95 0.93 2db6A7 ASN 14 H 0.00 -0.04 0.02 -0.55 8.53 7.97 2db6A7 ASN 14 HA -0.01 -0.04 0.30 -0.75 4.76 4.26 2db6A7 ASN 14 HB2 0.00 0.29 0.06 -0.04 2.88 3.19 2db6A7 ASN 14 HB3 -0.00 -0.05 0.05 -0.04 2.79 2.74 2db6A7 ASN 14 HD21 -0.04 -0.04 -0.63 -0.04 7.03 6.28 2db6A7 ASN 14 HD22 -0.07 -0.00 -0.88 -0.04 7.74 6.75 2db6A7 ASP 15 H -0.03 0.00 0.09 -0.55 8.40 7.91 2db6A7 ASP 15 HA -0.02 0.24 0.76 -0.75 4.63 4.85 2db6A7 ASP 15 HB2 -0.03 0.00 -0.01 -0.04 2.71 2.64 2db6A7 ASP 15 HB3 -0.02 0.09 0.05 -0.04 2.70 2.77 2db6A7 LYS 16 H -0.06 0.02 0.01 -0.55 8.42 7.83 2db6A7 LYS 16 HA -0.07 0.31 0.88 -0.75 4.32 4.69 2db6A7 LYS 16 HB2 -0.06 0.05 -0.05 -0.04 1.87 1.76 2db6A7 LYS 16 HB3 -0.09 -0.06 0.17 -0.04 1.79 1.77 2db6A7 LYS 16 HG2 -0.09 -0.06 -0.05 -0.04 1.46 1.21 2db6A7 LYS 16 HG3 -0.12 0.05 -0.26 -0.04 1.46 1.09 2db6A7 LYS 16 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.57 2db6A7 LYS 16 HD3 -0.06 -0.05 -0.06 -0.04 1.68 1.46 2db6A7 LYS 16 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.82 2db6A7 LYS 16 HE3 -0.08 0.10 -0.11 -0.04 2.99 2.87 2db6A7 PRO 17 HA -0.12 0.22 0.31 -0.51 4.44 4.34 2db6A7 PRO 17 HB2 -0.03 0.21 -0.00 -0.04 2.28 2.42 2db6A7 PRO 17 HB3 -0.03 -0.07 -0.01 -0.04 2.02 1.87 2db6A7 PRO 17 HG2 -0.05 0.02 0.04 -0.04 2.03 2.00 2db6A7 PRO 17 HG3 -0.03 0.04 -0.04 -0.04 2.03 1.96 2db6A7 PRO 17 HD2 -0.06 0.13 0.09 -0.04 3.68 3.81 2db6A7 PRO 17 HD3 -0.05 0.14 -0.54 -0.04 3.65 3.17 2db6A7 HIS 18 H -0.23 0.23 0.11 -0.55 8.41 7.98 2db6A7 HIS 18 HA -0.29 -0.11 0.32 -0.75 4.63 3.79 2db6A7 HIS 18 HB2 -0.31 0.22 0.08 -0.04 3.26 3.21 2db6A7 HIS 18 HB3 -1.58 -0.17 0.01 -0.04 3.20 1.41 2db6A7 HIS 18 HD2 -0.08 -0.20 0.04 -0.04 6.97 6.69 2db6A7 HIS 18 HE1 0.09 0.06 -0.24 -0.04 7.75 7.61 2db6A7 LYS 19 H -0.38 -0.08 0.08 -0.55 8.42 7.49 2db6A7 LYS 19 HA -0.20 0.30 0.93 -0.75 4.32 4.59 2db6A7 LYS 19 HB2 -0.12 -0.16 0.19 -0.04 1.87 1.73 2db6A7 LYS 19 HB3 -0.09 0.05 0.14 -0.04 1.79 1.85 2db6A7 LYS 19 HG2 -0.13 0.33 -0.39 -0.04 1.46 1.24 2db6A7 LYS 19 HG3 -0.08 -0.05 -0.04 -0.04 1.46 1.24 2db6A7 LYS 19 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.58 2db6A7 LYS 19 HD3 -0.05 -0.06 0.02 -0.04 1.68 1.54 2db6A7 LYS 19 HE2 -0.08 0.35 0.06 -0.04 2.99 3.27 2db6A7 LYS 19 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.89 2db6A7 PHE 20 H -0.46 0.20 -0.12 -0.55 8.34 7.40 2db6A7 PHE 20 HA 0.01 0.22 0.39 -0.75 4.62 4.48 2db6A7 PHE 20 HB2 -0.01 0.05 -0.16 -0.04 3.15 2.98 2db6A7 PHE 20 HB3 -0.01 -0.11 -0.27 -0.04 3.06 2.63 2db6A7 PHE 20 HD2 0.00 0.02 -0.22 -0.04 7.28 7.04 2db6A7 PHE 20 HE2 -0.09 0.12 -0.07 -0.04 7.38 7.30 2db6A7 PHE 20 HZ -0.43 0.07 -0.01 -0.04 7.32 6.91 2db6A7 LYS 21 H 0.13 0.20 0.25 -0.55 8.42 8.45 2db6A7 LYS 21 HA 0.04 0.11 0.71 -0.75 4.32 4.43 2db6A7 LYS 21 HB2 0.01 0.07 -0.24 -0.04 1.87 1.67 2db6A7 LYS 21 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.69 2db6A7 LYS 21 HG2 0.02 -0.01 0.12 -0.04 1.46 1.56 2db6A7 LYS 21 HG3 0.01 0.01 -0.01 -0.04 1.46 1.42 2db6A7 LYS 21 HD2 0.03 0.10 -0.31 -0.04 1.69 1.46 2db6A7 LYS 21 HD3 0.04 -0.03 0.02 -0.04 1.68 1.67 2db6A7 LYS 21 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 2db6A7 LYS 21 HE3 0.06 0.08 -0.08 -0.04 2.99 3.02 2db6A7 ASP 22 H 0.02 0.15 0.13 -0.55 8.40 8.15 2db6A7 ASP 22 HA -0.30 0.23 0.57 -0.75 4.63 4.38 2db6A7 ASP 22 HB2 0.12 -0.01 0.22 -0.04 2.71 3.00 2db6A7 ASP 22 HB3 0.34 0.03 0.09 -0.04 2.70 3.12 2db6A7 HIS 23 H -0.49 0.27 0.37 -0.55 8.41 8.02 2db6A7 HIS 23 HA -0.16 0.15 0.80 -0.75 4.63 4.67 2db6A7 HIS 23 HB2 -0.17 0.06 -0.20 -0.04 3.26 2.91 2db6A7 HIS 23 HB3 -0.46 -0.07 -0.04 -0.04 3.20 2.59 2db6A7 HIS 23 HD2 0.03 0.04 0.09 -0.04 6.97 7.08 2db6A7 HIS 23 HE1 -0.06 -0.05 0.06 -0.04 7.75 7.66 2db6A7 PHE 24 H -0.89 0.16 0.15 -0.55 8.34 7.21 2db6A7 PHE 24 HA -0.25 0.22 0.94 -0.75 4.62 4.77 2db6A7 PHE 24 HB2 -0.29 -0.07 0.08 -0.04 3.15 2.83 2db6A7 PHE 24 HB3 -0.08 0.20 -0.08 -0.04 3.06 3.07 2db6A7 PHE 24 HD2 -0.03 0.12 -0.04 -0.04 7.28 7.29 2db6A7 PHE 24 HE2 0.03 0.04 -0.03 -0.04 7.38 7.38 2db6A7 PHE 24 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.16 2db6A7 PHE 25 H 0.13 0.84 0.26 -0.55 8.34 9.02 2db6A7 PHE 25 HA 0.06 0.04 0.80 -0.75 4.62 4.77 2db6A7 PHE 25 HB2 -0.00 0.08 0.27 -0.04 3.15 3.45 2db6A7 PHE 25 HB3 0.02 0.01 0.11 -0.04 3.06 3.16 2db6A7 PHE 25 HD2 -0.02 0.17 -0.04 -0.04 7.28 7.35 2db6A7 PHE 25 HE2 -0.11 -0.10 -0.17 -0.04 7.38 6.96 2db6A7 PHE 25 HZ -0.09 0.02 -0.65 -0.04 7.32 6.56 2db6A7 LYS 26 H 0.09 0.22 0.10 -0.55 8.42 8.28 2db6A7 LYS 26 HA 0.06 0.03 0.26 -0.75 4.32 3.93 2db6A7 LYS 26 HB2 0.08 -0.05 0.10 -0.04 1.87 1.96 2db6A7 LYS 26 HB3 0.05 0.01 -0.02 -0.04 1.79 1.79 2db6A7 LYS 26 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 2db6A7 LYS 26 HG3 0.05 0.04 0.08 -0.04 1.46 1.59 2db6A7 LYS 26 HD2 0.06 -0.00 0.03 -0.04 1.69 1.73 2db6A7 LYS 26 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 2db6A7 LYS 26 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2db6A7 LYS 26 HE3 0.03 -0.01 0.01 -0.04 2.99 2.99 2db6A7 LYS 27 H 0.13 -0.04 -0.45 -0.55 8.42 7.51 2db6A7 LYS 27 HA 0.06 0.20 0.86 -0.75 4.32 4.69 2db6A7 LYS 27 HB2 0.08 -0.08 -0.04 -0.04 1.87 1.80 2db6A7 LYS 27 HB3 0.06 0.07 -0.08 -0.04 1.79 1.80 2db6A7 LYS 27 HG2 0.05 -0.01 -0.04 -0.04 1.46 1.42 2db6A7 LYS 27 HG3 0.05 0.07 -0.05 -0.04 1.46 1.49 2db6A7 LYS 27 HD2 0.06 -0.12 -0.33 -0.04 1.69 1.26 2db6A7 LYS 27 HD3 0.07 -0.01 -0.07 -0.04 1.68 1.62 2db6A7 LYS 27 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.92 2db6A7 LYS 27 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 2db6A7 PRO 28 HA -0.05 0.15 0.45 -0.51 4.44 4.49 2db6A7 PRO 28 HB2 -0.11 -0.02 0.01 -0.04 2.28 2.13 2db6A7 PRO 28 HB3 -0.04 0.02 0.05 -0.04 2.02 2.00 2db6A7 PRO 28 HG2 0.03 0.01 0.14 -0.04 2.03 2.17 2db6A7 PRO 28 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2db6A7 PRO 28 HD2 0.04 0.05 0.18 -0.04 3.68 3.92 2db6A7 PRO 28 HD3 0.03 0.18 0.19 -0.04 3.65 4.01 2db6A7 LYS 29 H -0.17 0.25 0.29 -0.55 8.42 8.22 2db6A7 LYS 29 HA 0.00 0.19 0.71 -0.75 4.32 4.47 2db6A7 LYS 29 HB2 -0.57 -0.01 0.07 -0.04 1.87 1.32 2db6A7 LYS 29 HB3 -0.26 -0.01 0.07 -0.04 1.79 1.55 2db6A7 LYS 29 HG2 -0.03 0.12 -0.17 -0.04 1.46 1.34 2db6A7 LYS 29 HG3 -0.18 -0.02 -0.03 -0.04 1.46 1.19 2db6A7 LYS 29 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.65 2db6A7 LYS 29 HD3 0.03 0.04 -0.09 -0.04 1.68 1.63 2db6A7 LYS 29 HE2 0.08 -0.02 -0.06 -0.04 2.99 2.96 2db6A7 LYS 29 HE3 0.07 -0.01 -0.04 -0.04 2.99 2.98 2db6A7 PHE 30 H 0.10 0.22 0.15 -0.55 8.34 8.26 2db6A7 PHE 30 HA -0.11 0.08 0.77 -0.75 4.62 4.61 2db6A7 PHE 30 HB2 -0.07 0.02 0.07 -0.04 3.15 3.13 2db6A7 PHE 30 HB3 -0.06 0.10 -0.09 -0.04 3.06 2.96 2db6A7 PHE 30 HD2 -0.04 0.01 -0.19 -0.04 7.28 7.02 2db6A7 PHE 30 HE2 -0.02 0.04 -0.05 -0.04 7.38 7.32 2db6A7 PHE 30 HZ -0.01 0.01 -0.03 -0.04 7.32 7.24 2db6A7 CYS 31 H -0.05 0.13 0.02 -0.55 8.50 8.04 2db6A7 CYS 31 HA -0.15 0.55 0.67 -0.75 4.58 4.90 2db6A7 CYS 31 HB2 -0.03 -0.22 0.24 -0.04 2.97 2.92 2db6A7 CYS 31 HB3 -0.05 -0.31 0.27 -0.04 2.97 2.84 2db6A7 ASP 32 H -0.07 0.14 0.32 -0.55 8.40 8.24 2db6A7 ASP 32 HA -0.01 0.29 0.85 -0.75 4.63 5.00 2db6A7 ASP 32 HB2 -0.03 0.02 0.08 -0.04 2.71 2.74 2db6A7 ASP 32 HB3 -0.04 -0.02 0.05 -0.04 2.70 2.65 2db6A7 VAL 33 H -0.03 -0.16 0.17 -0.55 8.24 7.67 2db6A7 VAL 33 HA -0.02 0.30 0.78 -0.75 4.13 4.42 2db6A7 VAL 33 HB 0.05 -0.19 0.20 -0.04 2.12 2.14 2db6A7 VAL 33 HG13 -0.10 0.03 -0.07 -0.04 0.97 0.79 2db6A7 VAL 33 HG23 0.04 0.04 -0.01 -0.04 0.95 0.97 2db6A7 CYS 34 H 0.01 -0.13 0.13 -0.55 8.50 7.96 2db6A7 CYS 34 HA -0.02 0.27 0.64 -0.75 4.58 4.72 2db6A7 CYS 34 HB2 0.03 0.11 0.04 -0.04 2.97 3.11 2db6A7 CYS 34 HB3 0.07 -0.05 0.08 -0.04 2.97 3.03 2db6A7 ALA 35 H 0.02 -0.22 -0.28 -0.55 8.40 7.37 2db6A7 ALA 35 HA 0.08 0.30 0.19 -0.75 4.34 4.16 2db6A7 ALA 35 HB3 0.03 0.05 -0.09 -0.04 1.41 1.36 2db6A7 ARG 36 H 0.04 -0.09 -0.07 -0.55 8.46 7.79 2db6A7 ARG 36 HA 0.06 0.25 0.93 -0.75 4.34 4.82 2db6A7 ARG 36 HB2 0.10 -0.15 -0.02 -0.04 1.90 1.80 2db6A7 ARG 36 HB3 0.02 0.08 -0.05 -0.04 1.80 1.82 2db6A7 ARG 36 HG2 0.04 0.18 -0.63 -0.04 1.67 1.22 2db6A7 ARG 36 HG3 0.02 -0.05 -0.12 -0.04 1.67 1.48 2db6A7 ARG 36 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.13 2db6A7 ARG 36 HD3 0.04 0.06 0.02 -0.04 3.22 3.30 2db6A7 MET 37 H -0.20 0.19 0.09 -0.55 8.47 8.01 2db6A7 MET 37 HA -0.93 0.18 0.38 -0.75 4.52 3.39 2db6A7 MET 37 HB2 -0.52 0.02 0.11 -0.04 2.15 1.71 2db6A7 MET 37 HB3 -0.23 -0.04 0.07 -0.04 2.03 1.78 2db6A7 MET 37 HG2 -0.37 0.03 -0.24 -0.04 2.63 2.00 2db6A7 MET 37 HG3 -0.82 0.06 -0.13 -0.04 2.56 1.64 2db6A7 MET 37 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 2db6A7 ILE 38 H -0.37 0.78 0.31 -0.55 8.25 8.42 2db6A7 ILE 38 HA 0.09 0.01 0.60 -0.75 4.18 4.13 2db6A7 ILE 38 HB -0.34 0.02 0.16 -0.04 1.89 1.69 2db6A7 ILE 38 HG12 -1.13 -0.12 -0.08 -0.04 1.49 0.11 2db6A7 ILE 38 HG13 -0.43 0.14 -0.00 -0.04 1.21 0.88 2db6A7 ILE 38 HG23 -0.09 -0.03 -0.20 -0.04 0.93 0.57 2db6A7 ILE 38 HD13 -0.53 -0.01 -0.38 -0.04 0.88 -0.08 2db6A7 VAL 39 H 0.04 0.35 0.11 -0.55 8.24 8.20 2db6A7 VAL 39 HA 0.04 0.20 0.84 -0.75 4.13 4.46 2db6A7 VAL 39 HB -0.04 0.03 -0.18 -0.04 2.12 1.89 2db6A7 VAL 39 HG13 -0.01 0.01 0.00 -0.04 0.97 0.92 2db6A7 VAL 39 HG23 0.01 -0.01 0.06 -0.04 0.95 0.98 2db6A7 LEU 40 H 0.13 0.23 -0.09 -0.55 8.37 8.09 2db6A7 LEU 40 HA 0.06 0.21 1.01 -0.75 4.35 4.87 2db6A7 LEU 40 HB2 0.12 0.04 0.08 -0.04 1.64 1.83 2db6A7 LEU 40 HB3 0.05 0.03 0.06 -0.04 1.64 1.74 2db6A7 LEU 40 HG 0.01 0.11 -0.20 -0.04 1.64 1.52 2db6A7 LEU 40 HD13 0.06 -0.04 0.00 -0.04 0.93 0.91 2db6A7 LEU 40 HD23 -0.10 0.01 -0.00 -0.04 0.89 0.76 2db6A7 ASN 41 H 0.07 0.20 0.16 -0.55 8.53 8.41 2db6A7 ASN 41 HA 0.07 0.07 0.32 -0.75 4.76 4.46 2db6A7 ASN 41 HB2 0.21 0.23 -0.04 -0.04 2.88 3.25 2db6A7 ASN 41 HB3 0.01 0.04 0.19 -0.04 2.79 3.00 2db6A7 ASN 41 HD21 0.16 0.05 -0.24 -0.04 7.03 6.96 2db6A7 ASN 41 HD22 0.07 0.01 -0.06 -0.04 7.74 7.72 2db6A7 ASN 42 H 0.10 0.05 -0.20 -0.55 8.53 7.93 2db6A7 ASN 42 HA 0.10 0.05 0.18 -0.75 4.76 4.33 2db6A7 ASN 42 HB2 0.09 -0.08 -0.25 -0.04 2.88 2.60 2db6A7 ASN 42 HB3 0.27 0.22 0.22 -0.04 2.79 3.46 2db6A7 ASN 42 HD21 -0.08 -0.00 -0.03 -0.04 7.03 6.88 2db6A7 ASN 42 HD22 -0.08 0.00 -0.02 -0.04 7.74 7.60 2db6A7 LYS 43 H 0.14 -0.07 -0.46 -0.55 8.42 7.47 2db6A7 LYS 43 HA 0.14 0.00 0.16 -0.75 4.32 3.88 2db6A7 LYS 43 HB2 0.18 0.16 -0.21 -0.04 1.87 1.95 2db6A7 LYS 43 HB3 0.20 0.09 0.19 -0.04 1.79 2.22 2db6A7 LYS 43 HG2 0.06 -0.01 0.02 -0.04 1.46 1.49 2db6A7 LYS 43 HG3 0.09 -0.17 -0.28 -0.04 1.46 1.06 2db6A7 LYS 43 HD2 0.10 0.23 -0.28 -0.04 1.69 1.70 2db6A7 LYS 43 HD3 0.07 -0.13 -0.53 -0.04 1.68 1.05 2db6A7 LYS 43 HE2 0.05 -0.10 -0.09 -0.04 2.99 2.81 2db6A7 LYS 43 HE3 0.05 0.16 0.03 -0.04 2.99 3.19 2db6A7 PHE 44 H 0.29 0.33 -0.45 -0.55 8.34 7.96 2db6A7 PHE 44 HA -0.18 0.15 0.83 -0.75 4.62 4.66 2db6A7 PHE 44 HB2 -0.26 0.07 -0.04 -0.04 3.15 2.88 2db6A7 PHE 44 HB3 -0.00 0.02 0.11 -0.04 3.06 3.14 2db6A7 PHE 44 HD2 -1.12 -0.05 -0.24 -0.04 7.28 5.83 2db6A7 PHE 44 HE2 -0.22 -0.05 -0.10 -0.04 7.38 6.96 2db6A7 PHE 44 HZ -0.11 -0.04 0.01 -0.04 7.32 7.13 2db6A7 GLY 45 H -0.89 0.55 0.21 -0.55 8.43 7.76 2db6A7 GLY 45 HA2 -0.26 -0.03 0.47 -0.51 4.01 3.67 2db6A7 GLY 45 HA3 -0.05 -0.06 0.32 -0.51 4.01 3.71 2db6A7 LEU 46 H -0.02 0.20 0.15 -0.55 8.37 8.16 2db6A7 LEU 46 HA -0.11 0.21 0.82 -0.75 4.35 4.53 2db6A7 LEU 46 HB2 -0.25 0.12 0.06 -0.04 1.64 1.53 2db6A7 LEU 46 HB3 -0.06 -0.06 -0.12 -0.04 1.64 1.35 2db6A7 LEU 46 HG -0.14 -0.12 -0.56 -0.04 1.64 0.78 2db6A7 LEU 46 HD13 -0.13 -0.00 -0.26 -0.04 0.93 0.50 2db6A7 LEU 46 HD23 -0.05 0.05 -0.17 -0.04 0.89 0.68 2db6A7 ARG 47 H 0.06 0.40 0.25 -0.55 8.46 8.63 2db6A7 ARG 47 HA 0.29 0.45 1.14 -0.75 4.34 5.47 2db6A7 ARG 47 HB2 0.20 -0.01 -0.12 -0.04 1.90 1.93 2db6A7 ARG 47 HB3 -0.01 0.03 0.07 -0.04 1.80 1.85 2db6A7 ARG 47 HG2 0.12 0.09 -0.28 -0.04 1.67 1.56 2db6A7 ARG 47 HG3 0.33 0.01 -0.12 -0.04 1.67 1.85 2db6A7 ARG 47 HD2 0.09 -0.01 -0.11 -0.04 3.22 3.15 2db6A7 ARG 47 HD3 -0.10 -0.01 -0.12 -0.04 3.22 2.95 2db6A7 CYS 48 H 0.27 0.49 0.28 -0.55 8.50 8.99 2db6A7 CYS 48 HA 0.07 0.26 0.54 -0.75 4.58 4.70 2db6A7 CYS 48 HB2 0.39 0.15 0.10 -0.04 2.97 3.57 2db6A7 CYS 48 HB3 0.13 -0.31 0.18 -0.04 2.97 2.92 2db6A7 LYS 49 H -0.03 0.46 0.20 -0.55 8.42 8.50 2db6A7 LYS 49 HA -0.00 0.18 0.62 -0.75 4.32 4.37 2db6A7 LYS 49 HB2 -0.03 0.05 0.15 -0.04 1.87 1.99 2db6A7 LYS 49 HB3 -0.02 0.02 0.20 -0.04 1.79 1.95 2db6A7 LYS 49 HG2 -0.04 -0.00 -0.04 -0.04 1.46 1.33 2db6A7 LYS 49 HG3 -0.02 0.10 0.05 -0.04 1.46 1.54 2db6A7 LYS 49 HD2 -0.03 0.01 0.03 -0.04 1.69 1.67 2db6A7 LYS 49 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 2db6A7 LYS 49 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2db6A7 LYS 49 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.85 2db6A7 ASN 50 H 0.01 -0.22 -0.54 -0.55 8.53 7.23 2db6A7 ASN 50 HA -0.00 0.34 0.93 -0.75 4.76 5.27 2db6A7 ASN 50 HB2 -0.02 -0.20 0.11 -0.04 2.88 2.73 2db6A7 ASN 50 HB3 -0.01 0.05 -0.02 -0.04 2.79 2.77 2db6A7 ASN 50 HD21 -0.05 -0.25 -0.27 -0.04 7.03 6.42 2db6A7 ASN 50 HD22 -0.05 0.11 -0.11 -0.04 7.74 7.65 2db6A7 CYS 51 H 0.07 -0.01 0.12 -0.55 8.50 8.13 2db6A7 CYS 51 HA 0.05 0.26 0.63 -0.75 4.58 4.77 2db6A7 CYS 51 HB2 0.10 0.11 0.11 -0.04 2.97 3.25 2db6A7 CYS 51 HB3 0.13 -0.23 0.18 -0.04 2.97 3.01 2db6A7 LYS 52 H 0.07 -0.14 -0.28 -0.55 8.42 7.52 2db6A7 LYS 52 HA 0.08 0.31 0.36 -0.75 4.32 4.31 2db6A7 LYS 52 HB2 0.05 0.19 -0.31 -0.04 1.87 1.76 2db6A7 LYS 52 HB3 0.06 -0.03 0.23 -0.04 1.79 2.00 2db6A7 LYS 52 HG2 0.04 -0.02 -0.05 -0.04 1.46 1.39 2db6A7 LYS 52 HG3 0.04 0.06 -0.02 -0.04 1.46 1.50 2db6A7 LYS 52 HD2 0.03 -0.10 -0.58 -0.04 1.69 1.00 2db6A7 LYS 52 HD3 0.03 0.02 -0.20 -0.04 1.68 1.48 2db6A7 LYS 52 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.85 2db6A7 LYS 52 HE3 0.01 -0.01 -0.18 -0.04 2.99 2.77 2db6A7 THR 53 H 0.14 -0.12 0.06 -0.55 8.28 7.81 2db6A7 THR 53 HA 0.03 0.30 0.90 -0.75 4.39 4.87 2db6A7 THR 53 HB 0.06 0.01 -0.09 -0.04 4.32 4.26 2db6A7 THR 53 HG23 0.11 -0.03 -0.19 -0.04 1.22 1.07 2db6A7 ASN 54 H -0.09 0.24 0.19 -0.55 8.53 8.32 2db6A7 ASN 54 HA -0.08 0.48 1.14 -0.75 4.76 5.54 2db6A7 ASN 54 HB2 -0.45 -0.03 -0.09 -0.04 2.88 2.26 2db6A7 ASN 54 HB3 -1.09 0.03 -0.03 -0.04 2.79 1.65 2db6A7 ASN 54 HD21 0.05 0.07 -0.16 -0.04 7.03 6.95 2db6A7 ASN 54 HD22 0.06 0.03 -0.19 -0.04 7.74 7.60 2db6A7 ILE 55 H -0.22 0.71 0.31 -0.55 8.25 8.50 2db6A7 ILE 55 HA -0.26 -0.02 0.85 -0.75 4.18 3.99 2db6A7 ILE 55 HB -0.21 -0.05 -0.11 -0.04 1.89 1.48 2db6A7 ILE 55 HG12 -0.81 0.04 -0.14 -0.04 1.49 0.54 2db6A7 ILE 55 HG13 -0.48 0.01 -0.24 -0.04 1.21 0.47 2db6A7 ILE 55 HG23 -0.26 -0.00 -0.32 -0.04 0.93 0.31 2db6A7 ILE 55 HD13 -1.20 0.05 -0.22 -0.04 0.88 -0.53 2db6A7 HIS 56 H -0.13 0.06 0.19 -0.55 8.41 7.98 2db6A7 HIS 56 HA -0.02 0.21 0.51 -0.75 4.63 4.57 2db6A7 HIS 56 HB2 0.04 -0.08 0.19 -0.04 3.26 3.37 2db6A7 HIS 56 HB3 0.14 0.02 0.14 -0.04 3.20 3.46 2db6A7 HIS 56 HD2 0.02 0.13 0.08 -0.04 6.97 7.15 2db6A7 HIS 56 HE1 -0.08 0.17 -0.11 -0.04 7.75 7.69 2db6A7 GLU 57 H 0.22 0.26 0.16 -0.55 8.60 8.70 2db6A7 GLU 57 HA -0.04 0.14 0.28 -0.75 4.29 3.92 2db6A7 GLU 57 HB2 0.11 0.05 0.12 -0.04 2.09 2.33 2db6A7 GLU 57 HB3 -0.17 0.01 -0.01 -0.04 1.99 1.78 2db6A7 GLU 57 HG2 -0.11 -0.00 0.11 -0.04 2.34 2.30 2db6A7 GLU 57 HG3 0.03 0.05 0.03 -0.04 2.34 2.40 2db6A7 HIS 58 H 0.35 -0.13 -0.79 -0.55 8.41 7.30 2db6A7 HIS 58 HA -0.08 0.27 0.86 -0.75 4.63 4.93 2db6A7 HIS 58 HB2 0.05 -0.02 -0.04 -0.04 3.26 3.21 2db6A7 HIS 58 HB3 -0.00 0.08 0.05 -0.04 3.20 3.28 2db6A7 HIS 58 HD2 -0.01 0.05 -0.03 -0.04 6.97 6.94 2db6A7 HIS 58 HE1 0.01 0.03 -0.04 -0.04 7.75 7.71 2db6A7 CYS 59 H 0.16 0.05 -0.12 -0.55 8.50 8.04 2db6A7 CYS 59 HA 0.41 0.16 0.47 -0.75 4.58 4.87 2db6A7 CYS 59 HB2 0.01 -0.07 0.20 -0.04 2.97 3.07 2db6A7 CYS 59 HB3 0.06 -0.03 0.26 -0.04 2.97 3.21 2db6A7 GLN 60 H -0.10 0.10 -0.97 -0.55 8.47 6.95 2db6A7 GLN 60 HA -0.18 0.15 0.57 -0.75 4.36 4.15 2db6A7 GLN 60 HB2 -0.08 0.05 -0.15 -0.04 2.15 1.94 2db6A7 GLN 60 HB3 -0.20 0.05 -0.19 -0.04 2.02 1.64 2db6A7 GLN 60 HG2 -0.11 0.17 -0.14 -0.04 2.40 2.29 2db6A7 GLN 60 HG3 -0.07 0.04 -0.40 -0.04 2.39 1.92 2db6A7 GLN 60 HE21 0.06 0.03 -0.08 -0.04 6.97 6.93 2db6A7 GLN 60 HE22 0.07 -0.01 -0.17 -0.04 7.69 7.54 2db6A7 SER 61 H -0.26 0.19 -0.15 -0.55 8.46 7.69 2db6A7 SER 61 HA -0.12 0.09 0.29 -0.75 4.49 3.99 2db6A7 SER 61 HB2 -0.72 0.07 0.07 -0.04 3.95 3.34 2db6A7 SER 61 HB3 -0.25 0.03 0.03 -0.04 3.93 3.71 2db6A7 TYR 62 H -0.46 0.05 -0.70 -0.55 8.29 6.62 2db6A7 TYR 62 HA 0.03 0.16 0.54 -0.75 4.56 4.54 2db6A7 TYR 62 HB2 0.01 0.03 -0.10 -0.04 3.06 2.96 2db6A7 TYR 62 HB3 0.02 0.05 0.03 -0.04 2.98 3.04 2db6A7 TYR 62 HD2 0.01 0.03 -0.06 -0.04 7.15 7.09 2db6A7 TYR 62 HE2 0.03 -0.07 -0.10 -0.04 6.85 6.67 2db6A7 VAL 63 H 0.08 0.15 -0.37 -0.55 8.24 7.56 2db6A7 VAL 63 HA 0.20 0.17 0.83 -0.75 4.13 4.57 2db6A7 VAL 63 HB 0.18 -0.05 0.14 -0.04 2.12 2.35 2db6A7 VAL 63 HG13 0.09 0.01 -0.12 -0.04 0.97 0.91 2db6A7 VAL 63 HG23 -0.04 0.08 0.04 -0.04 0.95 0.99 2db6A7 GLU 64 H 0.11 0.21 -0.42 -0.55 8.60 7.95 2db6A7 GLU 64 HA 0.23 0.09 0.58 -0.75 4.29 4.44 2db6A7 GLU 64 HB2 0.06 -0.00 -0.01 -0.04 2.09 2.10 2db6A7 GLU 64 HB3 0.05 -0.02 -0.14 -0.04 1.99 1.84 2db6A7 GLU 64 HG2 0.02 0.35 0.04 -0.04 2.34 2.71 2db6A7 GLU 64 HG3 0.05 -0.05 -0.13 -0.04 2.34 2.17 2db6A7 MET 65 H 0.11 0.10 -0.19 -0.55 8.47 7.93 2db6A7 MET 65 HA 0.03 0.25 0.77 -0.75 4.52 4.83 2db6A7 MET 65 HB2 0.04 0.00 0.03 -0.04 2.15 2.19 2db6A7 MET 65 HB3 0.02 -0.04 0.17 -0.04 2.03 2.14 2db6A7 MET 65 HG2 0.03 -0.03 -0.45 -0.04 2.63 2.15 2db6A7 MET 65 HG3 0.02 -0.01 -0.06 -0.04 2.56 2.47 2db6A7 MET 65 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2db6A7 GLN 66 H 0.16 0.13 -0.34 -0.55 8.47 7.88 2db6A7 GLN 66 HA 0.05 0.19 0.75 -0.75 4.36 4.59 2db6A7 GLN 66 HB2 0.21 -0.02 0.04 -0.04 2.15 2.33 2db6A7 GLN 66 HB3 0.40 -0.01 -0.10 -0.04 2.02 2.27 2db6A7 GLN 66 HG2 0.16 0.12 -0.01 -0.04 2.40 2.63 2db6A7 GLN 66 HG3 0.09 0.00 0.10 -0.04 2.39 2.54 2db6A7 GLN 66 HE21 0.10 -0.02 -0.01 -0.04 6.97 7.00 2db6A7 GLN 66 HE22 0.11 0.04 0.04 -0.04 7.69 7.84 2db6A7 ARG 67 H -0.00 0.14 0.08 -0.55 8.46 8.13 2db6A7 ARG 67 HA -0.14 0.06 0.45 -0.75 4.34 3.96 2db6A7 ARG 67 HB2 -0.02 0.07 0.09 -0.04 1.90 1.99 2db6A7 ARG 67 HB3 -0.05 0.10 0.03 -0.04 1.80 1.84 2db6A7 ARG 67 HG2 -0.03 -0.16 0.00 -0.04 1.67 1.43 2db6A7 ARG 67 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.66 2db6A7 ARG 67 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.19 2db6A7 ARG 67 HD3 -0.02 0.07 0.01 -0.04 3.22 3.24 2db6A7 CYS 68 H -0.28 0.58 0.28 -0.55 8.50 8.53 2db6A7 CYS 68 HA -0.41 -0.04 0.38 -0.75 4.58 3.75 2db6A7 CYS 68 HB2 -0.39 0.12 -0.03 -0.04 2.97 2.63 2db6A7 CYS 68 HB3 -0.15 0.07 -0.04 -0.04 2.97 2.81 2db6A7 SER 69 H 0.06 -0.07 0.10 -0.55 8.46 7.99 2db6A7 SER 69 HA 0.03 -0.02 0.30 -0.75 4.49 4.05 2db6A7 SER 69 HB2 -0.01 0.31 0.34 -0.04 3.95 4.55 2db6A7 SER 69 HB3 0.00 -0.02 0.16 -0.04 3.93 4.03 2db6A7 GLY 70 H 0.10 -0.11 -0.02 -0.55 8.43 7.86 2db6A7 GLY 70 HA2 0.06 -0.01 0.41 -0.51 4.01 3.96 2db6A7 GLY 70 HA3 0.04 0.17 0.64 -0.51 4.01 4.35 2db6A7 PRO 71 HA 0.08 0.18 0.36 -0.51 4.44 4.55 2db6A7 PRO 71 HB2 0.06 0.03 0.07 -0.04 2.28 2.39 2db6A7 PRO 71 HB3 0.11 -0.01 0.09 -0.04 2.02 2.16 2db6A7 PRO 71 HG2 0.04 0.05 -0.02 -0.04 2.03 2.06 2db6A7 PRO 71 HG3 0.05 0.01 0.05 -0.04 2.03 2.10 2db6A7 PRO 71 HD2 0.05 0.10 0.19 -0.04 3.68 3.98 2db6A7 PRO 71 HD3 0.10 0.03 0.15 -0.04 3.65 3.89 2db6A7 SER 72 H 0.03 -0.03 -0.85 -0.55 8.46 7.06 2db6A7 SER 72 HA 0.02 0.05 0.51 -0.75 4.49 4.32 2db6A7 SER 72 HB2 0.01 0.01 -0.08 -0.04 3.95 3.84 2db6A7 SER 72 HB3 0.02 -0.03 -0.00 -0.04 3.93 3.87 2db6A7 SER 73 H 0.01 0.14 0.09 -0.55 8.46 8.15 2db6A7 SER 73 HA 0.01 0.21 0.90 -0.75 4.49 4.85 2db6A7 SER 73 HB2 0.01 0.06 -0.00 -0.04 3.95 3.98 2db6A7 SER 73 HB3 0.01 -0.03 0.20 -0.04 3.93 4.07 2db6A7 GLY 74 H 0.00 0.30 -0.09 -0.55 8.43 8.11 2db6A7 GLY 74 HA2 0.00 0.16 0.40 -0.51 4.01 4.07 2db6A7 GLY 74 HA3 0.00 0.04 0.10 -0.51 4.01 3.65