============================================================================= 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 -8.924 0.924 1.992 -99.200 -91.000 PHE 20 1.000 -11.004 -3.789 3.141 -99.200 -91.000 HIS 23 0.900 -22.855 -7.288 7.065 -99.200 -91.000 PHE 24 1.000 -22.734 -14.072 4.085 -99.200 -91.000 PHE 25 1.000 -20.743 -6.625 0.385 -99.200 -91.000 PHE 30 1.000 -20.236 -5.350 -11.522 -99.200 -91.000 PHE 44 1.000 -18.411 -13.500 3.389 -99.200 -91.000 HIS 56 0.900 -14.759 -11.430 -5.576 -99.200 -91.000 HIS 58 0.900 -10.294 -13.029 -4.939 -99.200 -91.000 TYR 62 0.840 -4.900 -8.320 -5.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2db6A2 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 2db6A2 GLY 1 HA3 0.00 -0.05 0.19 -0.51 4.01 3.64 2db6A2 SER 2 H 0.00 0.19 0.15 -0.55 8.46 8.26 2db6A2 SER 2 HA 0.00 0.16 0.69 -0.75 4.49 4.58 2db6A2 SER 2 HB2 0.00 0.10 -0.19 -0.04 3.95 3.82 2db6A2 SER 2 HB3 0.00 -0.05 -0.04 -0.04 3.93 3.80 2db6A2 SER 3 H 0.00 0.30 0.19 -0.55 8.46 8.41 2db6A2 SER 3 HA 0.00 0.07 0.50 -0.75 4.49 4.31 2db6A2 SER 3 HB2 0.00 -0.06 0.08 -0.04 3.95 3.93 2db6A2 SER 3 HB3 0.00 0.16 -0.21 -0.04 3.93 3.83 2db6A2 GLY 4 H 0.00 0.16 0.01 -0.55 8.43 8.06 2db6A2 GLY 4 HA2 0.00 0.16 0.65 -0.51 4.01 4.32 2db6A2 GLY 4 HA3 0.00 0.03 0.37 -0.51 4.01 3.90 2db6A2 SER 5 H 0.00 0.16 0.08 -0.55 8.46 8.16 2db6A2 SER 5 HA 0.00 0.22 0.97 -0.75 4.49 4.92 2db6A2 SER 5 HB2 0.00 0.01 0.00 -0.04 3.95 3.93 2db6A2 SER 5 HB3 0.00 0.05 0.13 -0.04 3.93 4.07 2db6A2 SER 6 H 0.00 0.21 0.22 -0.55 8.46 8.35 2db6A2 SER 6 HA 0.00 0.21 0.88 -0.75 4.49 4.83 2db6A2 SER 6 HB2 0.00 -0.00 0.04 -0.04 3.95 3.94 2db6A2 SER 6 HB3 0.00 0.00 0.04 -0.04 3.93 3.93 2db6A2 GLY 7 H 0.00 0.17 0.08 -0.55 8.43 8.13 2db6A2 GLY 7 HA2 0.00 0.14 0.46 -0.51 4.01 4.11 2db6A2 GLY 7 HA3 -0.00 0.02 0.37 -0.51 4.01 3.89 2db6A2 GLU 8 H 0.00 0.36 -0.73 -0.55 8.60 7.68 2db6A2 GLU 8 HA 0.00 0.04 0.34 -0.75 4.29 3.92 2db6A2 GLU 8 HB2 0.00 -0.09 0.04 -0.04 2.09 2.00 2db6A2 GLU 8 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 2db6A2 GLU 8 HG2 0.00 -0.06 -0.04 -0.04 2.34 2.20 2db6A2 GLU 8 HG3 0.00 0.21 -0.13 -0.04 2.34 2.38 2db6A2 PRO 9 HA 0.00 0.08 0.48 -0.51 4.44 4.49 2db6A2 PRO 9 HB2 -0.00 0.11 0.05 -0.04 2.28 2.40 2db6A2 PRO 9 HB3 -0.00 -0.00 0.14 -0.04 2.02 2.12 2db6A2 PRO 9 HG2 0.00 0.01 0.15 -0.04 2.03 2.14 2db6A2 PRO 9 HG3 -0.00 -0.00 0.11 -0.04 2.03 2.10 2db6A2 PRO 9 HD2 0.00 -0.01 0.22 -0.04 3.68 3.85 2db6A2 PRO 9 HD3 0.00 0.18 0.23 -0.04 3.65 4.02 2db6A2 PRO 10 HA 0.00 0.05 0.38 -0.51 4.44 4.37 2db6A2 PRO 10 HB2 0.00 0.05 0.08 -0.04 2.28 2.38 2db6A2 PRO 10 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 2db6A2 PRO 10 HG2 0.00 0.04 -0.06 -0.04 2.03 1.96 2db6A2 PRO 10 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 2db6A2 PRO 10 HD2 -0.00 0.06 0.20 -0.04 3.68 3.89 2db6A2 PRO 10 HD3 0.00 0.23 0.23 -0.04 3.65 4.07 2db6A2 LYS 11 H 0.00 0.09 0.15 -0.55 8.42 8.11 2db6A2 LYS 11 HA 0.00 0.18 0.78 -0.75 4.32 4.53 2db6A2 LYS 11 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 2db6A2 LYS 11 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 2db6A2 LYS 11 HG2 0.00 -0.02 0.14 -0.04 1.46 1.54 2db6A2 LYS 11 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 2db6A2 LYS 11 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 2db6A2 LYS 11 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2db6A2 LYS 11 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 2db6A2 LYS 11 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2db6A2 LEU 12 H 0.00 0.26 0.12 -0.55 8.37 8.21 2db6A2 LEU 12 HA 0.00 -0.05 0.48 -0.75 4.35 4.04 2db6A2 LEU 12 HB2 -0.00 0.02 -0.02 -0.04 1.64 1.60 2db6A2 LEU 12 HB3 0.00 0.15 -0.18 -0.04 1.64 1.58 2db6A2 LEU 12 HG -0.00 0.02 -0.03 -0.04 1.64 1.59 2db6A2 LEU 12 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.79 2db6A2 LEU 12 HD23 -0.00 -0.07 -0.37 -0.04 0.89 0.41 2db6A2 VAL 13 H 0.01 0.01 0.15 -0.55 8.24 7.86 2db6A2 VAL 13 HA 0.00 0.24 0.96 -0.75 4.13 4.58 2db6A2 VAL 13 HB 0.01 -0.07 0.13 -0.04 2.12 2.15 2db6A2 VAL 13 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 2db6A2 VAL 13 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 2db6A2 ASN 14 H 0.01 -0.07 0.14 -0.55 8.53 8.06 2db6A2 ASN 14 HA -0.00 0.01 0.33 -0.75 4.76 4.34 2db6A2 ASN 14 HB2 0.01 0.20 0.12 -0.04 2.88 3.17 2db6A2 ASN 14 HB3 0.00 -0.06 0.08 -0.04 2.79 2.78 2db6A2 ASN 14 HD21 -0.02 0.36 -0.51 -0.04 7.03 6.83 2db6A2 ASN 14 HD22 -0.06 -0.03 -0.85 -0.04 7.74 6.76 2db6A2 ASP 15 H -0.03 -0.02 0.01 -0.55 8.40 7.82 2db6A2 ASP 15 HA -0.02 0.28 0.88 -0.75 4.63 5.01 2db6A2 ASP 15 HB2 -0.03 -0.15 0.15 -0.04 2.71 2.64 2db6A2 ASP 15 HB3 -0.03 0.05 -0.00 -0.04 2.70 2.68 2db6A2 LYS 16 H -0.06 0.03 0.02 -0.55 8.42 7.85 2db6A2 LYS 16 HA -0.06 0.31 0.91 -0.75 4.32 4.72 2db6A2 LYS 16 HB2 -0.06 0.05 -0.05 -0.04 1.87 1.76 2db6A2 LYS 16 HB3 -0.09 -0.09 0.15 -0.04 1.79 1.72 2db6A2 LYS 16 HG2 -0.13 -0.10 -0.15 -0.04 1.46 1.03 2db6A2 LYS 16 HG3 -0.08 0.09 -0.06 -0.04 1.46 1.37 2db6A2 LYS 16 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.53 2db6A2 LYS 16 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.56 2db6A2 LYS 16 HE2 -0.08 0.02 0.03 -0.04 2.99 2.93 2db6A2 LYS 16 HE3 -0.07 -0.12 -0.04 -0.04 2.99 2.72 2db6A2 PRO 17 HA -0.11 -0.03 0.18 -0.51 4.44 3.97 2db6A2 PRO 17 HB2 -0.02 0.26 0.02 -0.04 2.28 2.49 2db6A2 PRO 17 HB3 -0.01 -0.09 0.07 -0.04 2.02 1.94 2db6A2 PRO 17 HG2 -0.05 0.03 0.04 -0.04 2.03 2.01 2db6A2 PRO 17 HG3 -0.02 0.03 -0.00 -0.04 2.03 1.99 2db6A2 PRO 17 HD2 -0.06 0.13 0.16 -0.04 3.68 3.87 2db6A2 PRO 17 HD3 -0.04 0.16 -0.29 -0.04 3.65 3.44 2db6A2 HIS 18 H -0.15 0.11 0.08 -0.55 8.41 7.91 2db6A2 HIS 18 HA -0.28 -0.06 0.37 -0.75 4.63 3.91 2db6A2 HIS 18 HB2 -0.16 0.22 0.15 -0.04 3.26 3.44 2db6A2 HIS 18 HB3 -1.21 -0.17 0.02 -0.04 3.20 1.80 2db6A2 HIS 18 HD2 0.14 -0.13 0.05 -0.04 6.97 6.98 2db6A2 HIS 18 HE1 0.04 -0.09 -0.00 -0.04 7.75 7.65 2db6A2 LYS 19 H -0.38 -0.02 0.11 -0.55 8.42 7.57 2db6A2 LYS 19 HA -0.23 0.27 0.97 -0.75 4.32 4.57 2db6A2 LYS 19 HB2 -0.14 -0.12 0.19 -0.04 1.87 1.75 2db6A2 LYS 19 HB3 -0.10 0.05 0.10 -0.04 1.79 1.80 2db6A2 LYS 19 HG2 -0.13 0.24 -0.23 -0.04 1.46 1.30 2db6A2 LYS 19 HG3 -0.08 -0.03 -0.01 -0.04 1.46 1.30 2db6A2 LYS 19 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 2db6A2 LYS 19 HD3 -0.07 0.14 0.00 -0.04 1.68 1.71 2db6A2 LYS 19 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2db6A2 LYS 19 HE3 -0.05 0.07 -0.04 -0.04 2.99 2.93 2db6A2 PHE 20 H -0.28 0.23 -0.05 -0.55 8.34 7.68 2db6A2 PHE 20 HA -0.01 0.30 0.50 -0.75 4.62 4.65 2db6A2 PHE 20 HB2 -0.03 0.04 -0.18 -0.04 3.15 2.94 2db6A2 PHE 20 HB3 -0.03 -0.13 -0.45 -0.04 3.06 2.41 2db6A2 PHE 20 HD2 -0.01 0.00 -0.19 -0.04 7.28 7.04 2db6A2 PHE 20 HE2 -0.08 0.05 -0.05 -0.04 7.38 7.26 2db6A2 PHE 20 HZ -0.17 0.18 0.05 -0.04 7.32 7.34 2db6A2 LYS 21 H 0.10 0.15 0.20 -0.55 8.42 8.32 2db6A2 LYS 21 HA 0.05 0.10 0.65 -0.75 4.32 4.37 2db6A2 LYS 21 HB2 0.02 0.12 -0.19 -0.04 1.87 1.78 2db6A2 LYS 21 HB3 0.00 0.00 -0.03 -0.04 1.79 1.72 2db6A2 LYS 21 HG2 0.06 0.08 -0.27 -0.04 1.46 1.29 2db6A2 LYS 21 HG3 0.04 -0.06 0.08 -0.04 1.46 1.48 2db6A2 LYS 21 HD2 0.03 0.01 -0.01 -0.04 1.69 1.67 2db6A2 LYS 21 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 2db6A2 LYS 21 HE2 0.05 -0.01 0.00 -0.04 2.99 2.99 2db6A2 LYS 21 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2db6A2 ASP 22 H 0.02 0.16 0.13 -0.55 8.40 8.16 2db6A2 ASP 22 HA -0.42 0.17 0.48 -0.75 4.63 4.11 2db6A2 ASP 22 HB2 0.44 0.01 0.06 -0.04 2.71 3.18 2db6A2 ASP 22 HB3 0.22 0.01 0.15 -0.04 2.70 3.04 2db6A2 HIS 23 H -0.59 0.15 0.28 -0.55 8.41 7.72 2db6A2 HIS 23 HA -0.04 0.14 0.80 -0.75 4.63 4.76 2db6A2 HIS 23 HB2 -0.19 0.04 -0.26 -0.04 3.26 2.82 2db6A2 HIS 23 HB3 -0.49 -0.07 -0.02 -0.04 3.20 2.58 2db6A2 HIS 23 HD2 -0.27 0.14 -0.23 -0.04 6.97 6.57 2db6A2 HIS 23 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 2db6A2 PHE 24 H 0.00 0.15 0.12 -0.55 8.34 8.06 2db6A2 PHE 24 HA 0.05 0.15 0.79 -0.75 4.62 4.85 2db6A2 PHE 24 HB2 -0.06 -0.07 0.11 -0.04 3.15 3.09 2db6A2 PHE 24 HB3 0.08 0.21 -0.04 -0.04 3.06 3.26 2db6A2 PHE 24 HD2 0.06 0.12 -0.04 -0.04 7.28 7.38 2db6A2 PHE 24 HE2 0.02 0.00 -0.09 -0.04 7.38 7.27 2db6A2 PHE 24 HZ -0.25 -0.02 -0.07 -0.04 7.32 6.93 2db6A2 PHE 25 H 0.40 0.72 0.37 -0.55 8.34 9.28 2db6A2 PHE 25 HA 0.12 0.01 0.70 -0.75 4.62 4.70 2db6A2 PHE 25 HB2 0.02 0.08 0.20 -0.04 3.15 3.42 2db6A2 PHE 25 HB3 0.03 -0.03 0.09 -0.04 3.06 3.11 2db6A2 PHE 25 HD2 -0.03 0.16 -0.02 -0.04 7.28 7.35 2db6A2 PHE 25 HE2 -0.16 -0.12 -0.13 -0.04 7.38 6.92 2db6A2 PHE 25 HZ -0.13 -0.07 -0.34 -0.04 7.32 6.73 2db6A2 LYS 26 H 0.16 0.15 0.18 -0.55 8.42 8.35 2db6A2 LYS 26 HA 0.11 0.06 0.32 -0.75 4.32 4.06 2db6A2 LYS 26 HB2 0.08 0.02 0.14 -0.04 1.87 2.07 2db6A2 LYS 26 HB3 0.09 -0.04 0.07 -0.04 1.79 1.87 2db6A2 LYS 26 HG2 0.06 0.01 -0.10 -0.04 1.46 1.39 2db6A2 LYS 26 HG3 0.05 0.01 0.07 -0.04 1.46 1.55 2db6A2 LYS 26 HD2 0.04 0.00 0.02 -0.04 1.69 1.71 2db6A2 LYS 26 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 2db6A2 LYS 26 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2db6A2 LYS 26 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.96 2db6A2 LYS 27 H 0.16 -0.02 -0.38 -0.55 8.42 7.62 2db6A2 LYS 27 HA 0.07 0.24 0.90 -0.75 4.32 4.77 2db6A2 LYS 27 HB2 0.05 0.07 -0.01 -0.04 1.87 1.95 2db6A2 LYS 27 HB3 0.06 -0.00 -0.08 -0.04 1.79 1.72 2db6A2 LYS 27 HG2 0.07 0.00 -0.07 -0.04 1.46 1.42 2db6A2 LYS 27 HG3 0.11 -0.13 -0.02 -0.04 1.46 1.39 2db6A2 LYS 27 HD2 0.05 0.01 -0.73 -0.04 1.69 0.97 2db6A2 LYS 27 HD3 0.05 0.04 -0.17 -0.04 1.68 1.56 2db6A2 LYS 27 HE2 0.04 -0.02 -0.12 -0.04 2.99 2.86 2db6A2 LYS 27 HE3 0.07 0.01 -0.07 -0.04 2.99 2.97 2db6A2 PRO 28 HA -0.05 0.14 0.47 -0.51 4.44 4.49 2db6A2 PRO 28 HB2 -0.08 -0.05 -0.07 -0.04 2.28 2.05 2db6A2 PRO 28 HB3 -0.03 0.03 0.03 -0.04 2.02 2.01 2db6A2 PRO 28 HG2 0.03 0.01 0.12 -0.04 2.03 2.14 2db6A2 PRO 28 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 2db6A2 PRO 28 HD2 0.04 0.07 0.19 -0.04 3.68 3.94 2db6A2 PRO 28 HD3 0.04 0.19 0.17 -0.04 3.65 4.01 2db6A2 LYS 29 H -0.22 0.21 0.26 -0.55 8.42 8.12 2db6A2 LYS 29 HA -0.03 0.23 0.90 -0.75 4.32 4.66 2db6A2 LYS 29 HB2 -0.25 0.11 -0.04 -0.04 1.87 1.65 2db6A2 LYS 29 HB3 -0.51 -0.10 -0.03 -0.04 1.79 1.12 2db6A2 LYS 29 HG2 -0.20 -0.05 -0.02 -0.04 1.46 1.14 2db6A2 LYS 29 HG3 -0.07 -0.08 0.13 -0.04 1.46 1.40 2db6A2 LYS 29 HD2 -0.00 0.05 -0.00 -0.04 1.69 1.69 2db6A2 LYS 29 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 2db6A2 LYS 29 HE2 0.02 0.03 0.02 -0.04 2.99 3.01 2db6A2 LYS 29 HE3 -0.01 0.00 0.05 -0.04 2.99 2.99 2db6A2 PHE 30 H 0.13 0.23 0.13 -0.55 8.34 8.28 2db6A2 PHE 30 HA -0.10 0.01 0.62 -0.75 4.62 4.40 2db6A2 PHE 30 HB2 -0.06 0.03 0.09 -0.04 3.15 3.18 2db6A2 PHE 30 HB3 -0.05 0.13 -0.12 -0.04 3.06 2.98 2db6A2 PHE 30 HD2 -0.03 0.03 -0.21 -0.04 7.28 7.03 2db6A2 PHE 30 HE2 -0.01 0.05 -0.03 -0.04 7.38 7.35 2db6A2 PHE 30 HZ -0.00 0.03 -0.02 -0.04 7.32 7.28 2db6A2 CYS 31 H -0.06 0.18 -0.03 -0.55 8.50 8.05 2db6A2 CYS 31 HA -0.14 0.45 0.46 -0.75 4.58 4.60 2db6A2 CYS 31 HB2 -0.01 -0.23 0.22 -0.04 2.97 2.92 2db6A2 CYS 31 HB3 -0.03 -0.31 0.28 -0.04 2.97 2.87 2db6A2 ASP 32 H -0.05 0.14 0.34 -0.55 8.40 8.28 2db6A2 ASP 32 HA 0.00 0.29 0.89 -0.75 4.63 5.06 2db6A2 ASP 32 HB2 -0.03 0.02 0.08 -0.04 2.71 2.74 2db6A2 ASP 32 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.65 2db6A2 VAL 33 H 0.01 -0.19 0.19 -0.55 8.24 7.70 2db6A2 VAL 33 HA 0.02 0.31 0.84 -0.75 4.13 4.54 2db6A2 VAL 33 HB 0.14 -0.20 0.22 -0.04 2.12 2.25 2db6A2 VAL 33 HG13 0.07 0.02 -0.04 -0.04 0.97 0.99 2db6A2 VAL 33 HG23 0.07 0.05 -0.02 -0.04 0.95 1.00 2db6A2 CYS 34 H 0.08 -0.12 0.16 -0.55 8.50 8.07 2db6A2 CYS 34 HA 0.04 0.26 0.61 -0.75 4.58 4.75 2db6A2 CYS 34 HB2 0.12 0.11 0.06 -0.04 2.97 3.22 2db6A2 CYS 34 HB3 0.20 -0.05 0.10 -0.04 2.97 3.18 2db6A2 ALA 35 H 0.06 -0.20 -0.29 -0.55 8.40 7.42 2db6A2 ALA 35 HA 0.11 0.25 0.10 -0.75 4.34 4.05 2db6A2 ALA 35 HB3 0.05 0.10 -0.04 -0.04 1.41 1.47 2db6A2 ARG 36 H 0.09 -0.09 -0.07 -0.55 8.46 7.84 2db6A2 ARG 36 HA 0.13 0.25 0.93 -0.75 4.34 4.90 2db6A2 ARG 36 HB2 0.18 -0.15 0.01 -0.04 1.90 1.89 2db6A2 ARG 36 HB3 0.07 0.08 -0.02 -0.04 1.80 1.89 2db6A2 ARG 36 HG2 0.09 0.14 -0.67 -0.04 1.67 1.19 2db6A2 ARG 36 HG3 0.08 -0.04 -0.11 -0.04 1.67 1.55 2db6A2 ARG 36 HD2 0.05 0.00 -0.04 -0.04 3.22 3.19 2db6A2 ARG 36 HD3 0.06 -0.04 0.01 -0.04 3.22 3.20 2db6A2 MET 37 H -0.31 0.21 0.09 -0.55 8.47 7.91 2db6A2 MET 37 HA -1.01 0.10 0.31 -0.75 4.52 3.16 2db6A2 MET 37 HB2 -0.69 0.08 -0.12 -0.04 2.15 1.38 2db6A2 MET 37 HB3 -1.25 0.05 0.06 -0.04 2.03 0.85 2db6A2 MET 37 HG2 -0.17 -0.07 0.08 -0.04 2.63 2.43 2db6A2 MET 37 HG3 -0.18 -0.07 -0.20 -0.04 2.56 2.07 2db6A2 MET 37 HE3 -0.06 0.02 -0.08 -0.04 2.10 1.94 2db6A2 ILE 38 H -0.37 0.77 0.31 -0.55 8.25 8.41 2db6A2 ILE 38 HA 0.06 0.01 0.74 -0.75 4.18 4.23 2db6A2 ILE 38 HB -0.33 0.05 0.19 -0.04 1.89 1.76 2db6A2 ILE 38 HG12 -1.26 -0.11 -0.06 -0.04 1.49 0.01 2db6A2 ILE 38 HG13 -0.47 0.13 0.06 -0.04 1.21 0.90 2db6A2 ILE 38 HG23 -0.09 -0.06 -0.18 -0.04 0.93 0.56 2db6A2 ILE 38 HD13 -0.52 -0.01 -0.31 -0.04 0.88 -0.00 2db6A2 VAL 39 H 0.03 0.08 0.20 -0.55 8.24 8.01 2db6A2 VAL 39 HA 0.03 0.21 0.79 -0.75 4.13 4.41 2db6A2 VAL 39 HB -0.04 0.06 -0.21 -0.04 2.12 1.89 2db6A2 VAL 39 HG13 -0.02 -0.04 -0.04 -0.04 0.97 0.83 2db6A2 VAL 39 HG23 0.02 0.03 -0.08 -0.04 0.95 0.87 2db6A2 LEU 40 H 0.05 0.01 0.19 -0.55 8.37 8.07 2db6A2 LEU 40 HA 0.03 0.13 0.40 -0.75 4.35 4.16 2db6A2 LEU 40 HB2 0.03 -0.10 0.16 -0.04 1.64 1.70 2db6A2 LEU 40 HB3 0.01 0.08 0.06 -0.04 1.64 1.76 2db6A2 LEU 40 HG 0.01 -0.05 0.17 -0.04 1.64 1.73 2db6A2 LEU 40 HD13 -0.05 0.01 0.06 -0.04 0.93 0.91 2db6A2 LEU 40 HD23 -0.00 0.03 0.05 -0.04 0.89 0.93 2db6A2 ASN 41 H 0.11 0.01 -0.23 -0.55 8.53 7.87 2db6A2 ASN 41 HA 0.06 0.21 0.60 -0.75 4.76 4.88 2db6A2 ASN 41 HB2 0.20 0.07 0.22 -0.04 2.88 3.33 2db6A2 ASN 41 HB3 0.07 0.06 0.10 -0.04 2.79 2.98 2db6A2 ASN 41 HD21 0.24 0.25 0.14 -0.04 7.03 7.61 2db6A2 ASN 41 HD22 0.11 -0.09 0.07 -0.04 7.74 7.79 2db6A2 ASN 42 H 0.09 0.54 -0.37 -0.55 8.53 8.23 2db6A2 ASN 42 HA 0.11 0.08 0.27 -0.75 4.76 4.46 2db6A2 ASN 42 HB2 0.13 -0.04 -0.10 -0.04 2.88 2.83 2db6A2 ASN 42 HB3 0.32 0.05 -0.01 -0.04 2.79 3.11 2db6A2 ASN 42 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.99 2db6A2 ASN 42 HD22 0.01 -0.00 0.00 -0.04 7.74 7.71 2db6A2 LYS 43 H 0.12 -0.03 -0.71 -0.55 8.42 7.25 2db6A2 LYS 43 HA 0.09 0.12 0.13 -0.75 4.32 3.90 2db6A2 LYS 43 HB2 0.21 0.26 -0.08 -0.04 1.87 2.22 2db6A2 LYS 43 HB3 0.21 0.03 0.21 -0.04 1.79 2.19 2db6A2 LYS 43 HG2 0.03 0.05 0.05 -0.04 1.46 1.55 2db6A2 LYS 43 HG3 0.08 -0.13 -0.14 -0.04 1.46 1.22 2db6A2 LYS 43 HD2 0.11 0.13 -0.20 -0.04 1.69 1.69 2db6A2 LYS 43 HD3 0.08 -0.13 -0.62 -0.04 1.68 0.97 2db6A2 LYS 43 HE2 0.03 -0.08 -0.03 -0.04 2.99 2.86 2db6A2 LYS 43 HE3 0.05 -0.05 -0.07 -0.04 2.99 2.87 2db6A2 PHE 44 H 0.21 0.04 -0.16 -0.55 8.34 7.88 2db6A2 PHE 44 HA -0.02 0.18 0.89 -0.75 4.62 4.91 2db6A2 PHE 44 HB2 -1.00 0.06 -0.18 -0.04 3.15 1.99 2db6A2 PHE 44 HB3 -0.21 0.17 0.01 -0.04 3.06 2.98 2db6A2 PHE 44 HD2 -1.66 -0.05 -0.42 -0.04 7.28 5.10 2db6A2 PHE 44 HE2 -0.22 -0.00 -0.14 -0.04 7.38 6.98 2db6A2 PHE 44 HZ -0.12 -0.02 0.01 -0.04 7.32 7.15 2db6A2 GLY 45 H -0.83 0.32 0.00 -0.55 8.43 7.37 2db6A2 GLY 45 HA2 -0.10 -0.01 0.47 -0.51 4.01 3.86 2db6A2 GLY 45 HA3 -0.15 -0.02 0.35 -0.51 4.01 3.67 2db6A2 LEU 46 H -0.11 0.18 0.13 -0.55 8.37 8.02 2db6A2 LEU 46 HA -0.14 0.15 0.61 -0.75 4.35 4.22 2db6A2 LEU 46 HB2 -0.34 0.06 -0.03 -0.04 1.64 1.30 2db6A2 LEU 46 HB3 -0.13 -0.05 -0.12 -0.04 1.64 1.29 2db6A2 LEU 46 HG -0.15 -0.04 -0.66 -0.04 1.64 0.75 2db6A2 LEU 46 HD13 -0.18 -0.02 -0.17 -0.04 0.93 0.52 2db6A2 LEU 46 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.68 2db6A2 ARG 47 H 0.01 0.38 0.22 -0.55 8.46 8.53 2db6A2 ARG 47 HA 0.24 0.44 1.03 -0.75 4.34 5.29 2db6A2 ARG 47 HB2 0.06 -0.01 -0.05 -0.04 1.90 1.87 2db6A2 ARG 47 HB3 -0.10 0.04 0.10 -0.04 1.80 1.80 2db6A2 ARG 47 HG2 0.09 0.05 -0.20 -0.04 1.67 1.57 2db6A2 ARG 47 HG3 0.32 0.00 -0.17 -0.04 1.67 1.78 2db6A2 ARG 47 HD2 -0.23 -0.00 -0.10 -0.04 3.22 2.85 2db6A2 ARG 47 HD3 -0.12 0.01 -0.15 -0.04 3.22 2.91 2db6A2 CYS 48 H 0.27 0.31 0.25 -0.55 8.50 8.77 2db6A2 CYS 48 HA -0.06 0.26 0.34 -0.75 4.58 4.37 2db6A2 CYS 48 HB2 0.23 0.17 0.13 -0.04 2.97 3.46 2db6A2 CYS 48 HB3 0.08 -0.35 0.24 -0.04 2.97 2.90 2db6A2 LYS 49 H -0.08 0.75 0.34 -0.55 8.42 8.88 2db6A2 LYS 49 HA -0.03 0.14 0.56 -0.75 4.32 4.23 2db6A2 LYS 49 HB2 -0.04 0.00 0.20 -0.04 1.87 1.99 2db6A2 LYS 49 HB3 -0.04 0.05 0.13 -0.04 1.79 1.89 2db6A2 LYS 49 HG2 -0.07 0.20 0.16 -0.04 1.46 1.70 2db6A2 LYS 49 HG3 -0.06 -0.05 -0.15 -0.04 1.46 1.16 2db6A2 LYS 49 HD2 -0.03 -0.01 0.06 -0.04 1.69 1.66 2db6A2 LYS 49 HD3 -0.04 0.01 0.02 -0.04 1.68 1.64 2db6A2 LYS 49 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2db6A2 LYS 49 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.92 2db6A2 ASN 50 H -0.02 -0.24 -0.75 -0.55 8.53 6.97 2db6A2 ASN 50 HA -0.02 0.30 0.90 -0.75 4.76 5.18 2db6A2 ASN 50 HB2 -0.03 -0.20 0.07 -0.04 2.88 2.69 2db6A2 ASN 50 HB3 -0.03 0.11 -0.02 -0.04 2.79 2.81 2db6A2 ASN 50 HD21 -0.12 -0.26 0.02 -0.04 7.03 6.63 2db6A2 ASN 50 HD22 -0.10 0.14 -0.04 -0.04 7.74 7.70 2db6A2 CYS 51 H 0.04 -0.04 0.09 -0.55 8.50 8.04 2db6A2 CYS 51 HA 0.03 0.21 0.76 -0.75 4.58 4.83 2db6A2 CYS 51 HB2 0.07 0.09 0.07 -0.04 2.97 3.16 2db6A2 CYS 51 HB3 0.10 -0.05 0.05 -0.04 2.97 3.02 2db6A2 LYS 52 H 0.04 -0.13 -0.04 -0.55 8.42 7.74 2db6A2 LYS 52 HA 0.06 0.24 0.37 -0.75 4.32 4.24 2db6A2 LYS 52 HB2 0.04 0.24 0.16 -0.04 1.87 2.26 2db6A2 LYS 52 HB3 0.05 -0.04 0.13 -0.04 1.79 1.89 2db6A2 LYS 52 HG2 0.02 -0.08 -0.60 -0.04 1.46 0.75 2db6A2 LYS 52 HG3 0.01 0.01 -0.17 -0.04 1.46 1.28 2db6A2 LYS 52 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 2db6A2 LYS 52 HD3 0.00 0.23 0.01 -0.04 1.68 1.88 2db6A2 LYS 52 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.84 2db6A2 LYS 52 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 2db6A2 THR 53 H 0.12 -0.11 0.12 -0.55 8.28 7.86 2db6A2 THR 53 HA 0.02 0.28 0.88 -0.75 4.39 4.81 2db6A2 THR 53 HB 0.04 0.01 -0.06 -0.04 4.32 4.27 2db6A2 THR 53 HG23 0.11 -0.04 -0.04 -0.04 1.22 1.20 2db6A2 ASN 54 H -0.07 0.23 0.15 -0.55 8.53 8.29 2db6A2 ASN 54 HA -0.13 0.25 0.83 -0.75 4.76 4.95 2db6A2 ASN 54 HB2 -0.27 0.12 -0.03 -0.04 2.88 2.66 2db6A2 ASN 54 HB3 -0.53 -0.06 -0.21 -0.04 2.79 1.95 2db6A2 ASN 54 HD21 -0.06 -0.10 -0.24 -0.04 7.03 6.58 2db6A2 ASN 54 HD22 0.06 0.07 -0.16 -0.04 7.74 7.66 2db6A2 ILE 55 H -0.24 0.39 0.23 -0.55 8.25 8.08 2db6A2 ILE 55 HA -0.28 -0.08 0.71 -0.75 4.18 3.79 2db6A2 ILE 55 HB -0.25 -0.07 -0.12 -0.04 1.89 1.40 2db6A2 ILE 55 HG12 -0.52 0.20 -0.08 -0.04 1.49 1.05 2db6A2 ILE 55 HG13 -0.48 -0.02 -0.17 -0.04 1.21 0.50 2db6A2 ILE 55 HG23 -0.18 -0.02 -0.20 -0.04 0.93 0.48 2db6A2 ILE 55 HD13 -1.09 0.04 -0.20 -0.04 0.88 -0.42 2db6A2 HIS 56 H -0.28 0.06 0.19 -0.55 8.41 7.83 2db6A2 HIS 56 HA -0.24 0.21 0.51 -0.75 4.63 4.36 2db6A2 HIS 56 HB2 -0.77 -0.06 0.20 -0.04 3.26 2.58 2db6A2 HIS 56 HB3 -1.05 0.02 0.17 -0.04 3.20 2.30 2db6A2 HIS 56 HD2 -0.07 0.12 0.11 -0.04 6.97 7.07 2db6A2 HIS 56 HE1 -0.02 0.15 -0.08 -0.04 7.75 7.75 2db6A2 GLU 57 H -0.09 0.25 0.20 -0.55 8.60 8.41 2db6A2 GLU 57 HA -0.10 0.16 0.30 -0.75 4.29 3.89 2db6A2 GLU 57 HB2 0.06 0.04 0.15 -0.04 2.09 2.30 2db6A2 GLU 57 HB3 0.02 0.01 0.02 -0.04 1.99 1.99 2db6A2 GLU 57 HG2 0.00 -0.00 0.12 -0.04 2.34 2.42 2db6A2 GLU 57 HG3 0.05 0.05 0.06 -0.04 2.34 2.45 2db6A2 HIS 58 H -0.63 -0.15 -0.79 -0.55 8.41 6.29 2db6A2 HIS 58 HA -0.12 0.28 0.89 -0.75 4.63 4.93 2db6A2 HIS 58 HB2 -0.02 0.06 0.02 -0.04 3.26 3.29 2db6A2 HIS 58 HB3 -0.03 0.09 -0.02 -0.04 3.20 3.20 2db6A2 HIS 58 HD2 -0.04 0.07 -0.02 -0.04 6.97 6.93 2db6A2 HIS 58 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 2db6A2 CYS 59 H -0.32 0.06 -0.13 -0.55 8.50 7.56 2db6A2 CYS 59 HA 0.21 0.18 0.51 -0.75 4.58 4.73 2db6A2 CYS 59 HB2 -0.13 -0.06 0.20 -0.04 2.97 2.94 2db6A2 CYS 59 HB3 0.04 -0.03 0.27 -0.04 2.97 3.21 2db6A2 GLN 60 H -0.27 0.10 -0.84 -0.55 8.47 6.92 2db6A2 GLN 60 HA -0.33 0.17 0.60 -0.75 4.36 4.04 2db6A2 GLN 60 HB2 -0.36 0.05 -0.13 -0.04 2.15 1.67 2db6A2 GLN 60 HB3 -0.38 0.06 -0.17 -0.04 2.02 1.49 2db6A2 GLN 60 HG2 -0.16 0.14 -0.17 -0.04 2.40 2.17 2db6A2 GLN 60 HG3 -0.12 0.03 -0.40 -0.04 2.39 1.86 2db6A2 GLN 60 HE21 -0.04 0.15 0.02 -0.04 6.97 7.05 2db6A2 GLN 60 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 2db6A2 SER 61 H -0.35 0.18 -0.18 -0.55 8.46 7.55 2db6A2 SER 61 HA -0.11 0.09 0.30 -0.75 4.49 4.02 2db6A2 SER 61 HB2 -0.22 0.02 0.13 -0.04 3.95 3.84 2db6A2 SER 61 HB3 -0.63 0.06 0.03 -0.04 3.93 3.36 2db6A2 TYR 62 H -0.59 0.04 -0.73 -0.55 8.29 6.46 2db6A2 TYR 62 HA 0.03 0.17 0.58 -0.75 4.56 4.59 2db6A2 TYR 62 HB2 0.01 0.04 -0.10 -0.04 3.06 2.97 2db6A2 TYR 62 HB3 0.02 0.04 0.04 -0.04 2.98 3.05 2db6A2 TYR 62 HD2 0.02 0.04 -0.08 -0.04 7.15 7.09 2db6A2 TYR 62 HE2 0.06 -0.07 -0.07 -0.04 6.85 6.74 2db6A2 VAL 63 H 0.01 0.21 -0.38 -0.55 8.24 7.53 2db6A2 VAL 63 HA 0.19 0.16 0.86 -0.75 4.13 4.58 2db6A2 VAL 63 HB 0.06 -0.04 0.17 -0.04 2.12 2.27 2db6A2 VAL 63 HG13 0.06 0.02 -0.13 -0.04 0.97 0.88 2db6A2 VAL 63 HG23 -0.11 0.07 0.04 -0.04 0.95 0.91 2db6A2 GLU 64 H 0.11 0.20 -0.34 -0.55 8.60 8.02 2db6A2 GLU 64 HA 0.29 0.13 0.62 -0.75 4.29 4.58 2db6A2 GLU 64 HB2 0.09 0.01 0.01 -0.04 2.09 2.16 2db6A2 GLU 64 HB3 0.06 -0.01 -0.10 -0.04 1.99 1.90 2db6A2 GLU 64 HG2 0.04 0.31 0.04 -0.04 2.34 2.68 2db6A2 GLU 64 HG3 0.07 -0.07 -0.12 -0.04 2.34 2.19 2db6A2 MET 65 H 0.13 0.09 -0.18 -0.55 8.47 7.97 2db6A2 MET 65 HA 0.04 0.24 0.77 -0.75 4.52 4.81 2db6A2 MET 65 HB2 0.06 0.01 0.02 -0.04 2.15 2.20 2db6A2 MET 65 HB3 0.03 -0.05 0.17 -0.04 2.03 2.13 2db6A2 MET 65 HG2 0.05 -0.03 -0.34 -0.04 2.63 2.27 2db6A2 MET 65 HG3 0.03 -0.01 -0.04 -0.04 2.56 2.50 2db6A2 MET 65 HE3 0.03 0.05 -0.02 -0.04 2.10 2.12 2db6A2 GLN 66 H 0.21 0.14 -0.32 -0.55 8.47 7.96 2db6A2 GLN 66 HA 0.07 0.14 0.75 -0.75 4.36 4.57 2db6A2 GLN 66 HB2 0.22 -0.01 0.08 -0.04 2.15 2.41 2db6A2 GLN 66 HB3 0.51 -0.00 -0.01 -0.04 2.02 2.47 2db6A2 GLN 66 HG2 0.21 -0.00 -0.02 -0.04 2.40 2.55 2db6A2 GLN 66 HG3 0.12 0.01 0.03 -0.04 2.39 2.51 2db6A2 GLN 66 HE21 0.09 -0.02 0.01 -0.04 6.97 7.01 2db6A2 GLN 66 HE22 0.07 0.01 0.02 -0.04 7.69 7.75 2db6A2 ARG 67 H -0.00 0.13 0.11 -0.55 8.46 8.15 2db6A2 ARG 67 HA -0.13 0.10 0.34 -0.75 4.34 3.89 2db6A2 ARG 67 HB2 -0.01 -0.01 0.14 -0.04 1.90 1.98 2db6A2 ARG 67 HB3 -0.05 0.08 -0.02 -0.04 1.80 1.78 2db6A2 ARG 67 HG2 -0.03 -0.12 0.07 -0.04 1.67 1.55 2db6A2 ARG 67 HG3 -0.01 -0.02 0.12 -0.04 1.67 1.71 2db6A2 ARG 67 HD2 -0.00 0.00 0.04 -0.04 3.22 3.22 2db6A2 ARG 67 HD3 -0.01 0.05 0.01 -0.04 3.22 3.23 2db6A2 CYS 68 H -0.31 0.60 0.28 -0.55 8.50 8.52 2db6A2 CYS 68 HA -0.12 -0.01 0.61 -0.75 4.58 4.31 2db6A2 CYS 68 HB2 -0.72 0.01 0.05 -0.04 2.97 2.27 2db6A2 CYS 68 HB3 -0.21 0.10 0.09 -0.04 2.97 2.91 2db6A2 SER 69 H 0.04 0.20 0.16 -0.55 8.46 8.32 2db6A2 SER 69 HA -0.01 0.08 0.27 -0.75 4.49 4.07 2db6A2 SER 69 HB2 0.03 0.03 0.13 -0.04 3.95 4.10 2db6A2 SER 69 HB3 0.03 -0.11 0.10 -0.04 3.93 3.91 2db6A2 GLY 70 H 0.03 -0.03 -0.12 -0.55 8.43 7.76 2db6A2 GLY 70 HA2 0.02 0.00 0.23 -0.51 4.01 3.75 2db6A2 GLY 70 HA3 -0.00 0.11 0.29 -0.51 4.01 3.90 2db6A2 PRO 71 HA 0.00 0.16 0.31 -0.51 4.44 4.40 2db6A2 PRO 71 HB2 0.01 0.05 0.06 -0.04 2.28 2.36 2db6A2 PRO 71 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 2db6A2 PRO 71 HG2 0.01 0.08 -0.02 -0.04 2.03 2.06 2db6A2 PRO 71 HG3 0.02 0.02 0.05 -0.04 2.03 2.07 2db6A2 PRO 71 HD2 0.02 0.09 0.20 -0.04 3.68 3.94 2db6A2 PRO 71 HD3 0.02 0.01 0.08 -0.04 3.65 3.72 2db6A2 SER 72 H 0.00 -0.08 -0.85 -0.55 8.46 6.99 2db6A2 SER 72 HA 0.00 0.13 0.69 -0.75 4.49 4.56 2db6A2 SER 72 HB2 0.00 -0.02 0.00 -0.04 3.95 3.90 2db6A2 SER 72 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 2db6A2 SER 73 H -0.01 0.03 0.03 -0.55 8.46 7.97 2db6A2 SER 73 HA -0.01 0.02 0.52 -0.75 4.49 4.27 2db6A2 SER 73 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.94 2db6A2 SER 73 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.97 2db6A2 GLY 74 H -0.01 0.08 0.08 -0.55 8.43 8.04 2db6A2 GLY 74 HA2 -0.01 0.04 0.14 -0.51 4.01 3.67 2db6A2 GLY 74 HA3 -0.01 0.24 0.44 -0.51 4.01 4.17