============================================================================= 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 -9.008 0.898 1.986 -99.200 -91.000 PHE 20 1.000 -11.358 -3.999 3.151 -99.200 -91.000 HIS 23 0.900 -23.335 -7.026 6.438 -99.200 -91.000 PHE 24 1.000 -23.405 -13.968 3.913 -99.200 -91.000 PHE 25 1.000 -20.742 -6.699 0.233 -99.200 -91.000 PHE 30 1.000 -20.341 -5.053 -11.324 -99.200 -91.000 PHE 44 1.000 -17.645 -14.472 3.014 -99.200 -91.000 HIS 56 0.900 -14.603 -11.255 -5.590 -99.200 -91.000 HIS 58 0.900 -10.255 -13.093 -4.823 -99.200 -91.000 TYR 62 0.840 -4.893 -8.545 -5.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2db6A19 GLY 1 HA2 -0.00 -0.11 0.20 -0.51 4.01 3.59 2db6A19 GLY 1 HA3 -0.00 -0.03 0.14 -0.51 4.01 3.60 2db6A19 SER 2 H 0.00 0.14 0.02 -0.55 8.46 8.08 2db6A19 SER 2 HA 0.01 0.17 0.85 -0.75 4.49 4.76 2db6A19 SER 2 HB2 0.00 -0.04 0.08 -0.04 3.95 3.96 2db6A19 SER 2 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.83 2db6A19 SER 3 H 0.00 0.22 -0.02 -0.55 8.46 8.12 2db6A19 SER 3 HA 0.00 0.03 0.43 -0.75 4.49 4.20 2db6A19 SER 3 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 2db6A19 SER 3 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 2db6A19 GLY 4 H 0.00 0.31 0.33 -0.55 8.43 8.52 2db6A19 GLY 4 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 2db6A19 GLY 4 HA3 0.00 0.00 0.35 -0.51 4.01 3.86 2db6A19 SER 5 H 0.00 0.18 -0.26 -0.55 8.46 7.84 2db6A19 SER 5 HA 0.00 0.09 0.68 -0.75 4.49 4.51 2db6A19 SER 5 HB2 0.01 0.04 -0.11 -0.04 3.95 3.84 2db6A19 SER 5 HB3 0.01 0.17 -0.23 -0.04 3.93 3.83 2db6A19 SER 6 H 0.00 0.14 0.04 -0.55 8.46 8.09 2db6A19 SER 6 HA 0.00 -0.03 0.36 -0.75 4.49 4.06 2db6A19 SER 6 HB2 0.00 0.00 0.13 -0.04 3.95 4.05 2db6A19 SER 6 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 2db6A19 GLY 7 H 0.01 0.08 0.13 -0.55 8.43 8.09 2db6A19 GLY 7 HA2 0.01 0.08 0.47 -0.51 4.01 4.06 2db6A19 GLY 7 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 2db6A19 GLU 8 H 0.01 0.03 0.04 -0.55 8.60 8.13 2db6A19 GLU 8 HA 0.01 0.03 0.38 -0.75 4.29 3.96 2db6A19 GLU 8 HB2 0.01 -0.06 0.14 -0.04 2.09 2.13 2db6A19 GLU 8 HB3 0.01 0.09 0.05 -0.04 1.99 2.10 2db6A19 GLU 8 HG2 0.00 0.04 0.08 -0.04 2.34 2.42 2db6A19 GLU 8 HG3 0.00 -0.07 0.08 -0.04 2.34 2.31 2db6A19 PRO 9 HA 0.01 0.05 0.49 -0.51 4.44 4.48 2db6A19 PRO 9 HB2 0.01 0.10 0.07 -0.04 2.28 2.42 2db6A19 PRO 9 HB3 0.01 0.02 0.16 -0.04 2.02 2.17 2db6A19 PRO 9 HG2 0.00 0.00 0.08 -0.04 2.03 2.08 2db6A19 PRO 9 HG3 0.00 -0.01 0.08 -0.04 2.03 2.07 2db6A19 PRO 9 HD2 0.00 -0.06 0.20 -0.04 3.68 3.78 2db6A19 PRO 9 HD3 0.01 0.19 0.06 -0.04 3.65 3.86 2db6A19 PRO 10 HA 0.01 0.06 0.40 -0.51 4.44 4.40 2db6A19 PRO 10 HB2 0.01 0.04 0.00 -0.04 2.28 2.29 2db6A19 PRO 10 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 2db6A19 PRO 10 HG2 0.01 0.05 -0.06 -0.04 2.03 1.99 2db6A19 PRO 10 HG3 0.01 0.01 0.03 -0.04 2.03 2.05 2db6A19 PRO 10 HD2 0.01 0.11 0.20 -0.04 3.68 3.97 2db6A19 PRO 10 HD3 0.01 0.14 0.19 -0.04 3.65 3.94 2db6A19 LYS 11 H 0.01 0.10 0.13 -0.55 8.42 8.10 2db6A19 LYS 11 HA 0.01 0.18 0.82 -0.75 4.32 4.57 2db6A19 LYS 11 HB2 0.01 -0.03 0.18 -0.04 1.87 1.99 2db6A19 LYS 11 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 2db6A19 LYS 11 HG2 0.01 -0.00 -0.09 -0.04 1.46 1.34 2db6A19 LYS 11 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 2db6A19 LYS 11 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.61 2db6A19 LYS 11 HD3 0.00 0.09 -0.05 -0.04 1.68 1.68 2db6A19 LYS 11 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 2db6A19 LYS 11 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 2db6A19 LEU 12 H 0.01 0.30 0.10 -0.55 8.37 8.23 2db6A19 LEU 12 HA 0.01 -0.01 0.44 -0.75 4.35 4.04 2db6A19 LEU 12 HB2 0.02 -0.00 0.01 -0.04 1.64 1.63 2db6A19 LEU 12 HB3 0.01 0.15 -0.30 -0.04 1.64 1.45 2db6A19 LEU 12 HG 0.01 0.02 -0.24 -0.04 1.64 1.39 2db6A19 LEU 12 HD13 0.02 -0.00 -0.17 -0.04 0.93 0.74 2db6A19 LEU 12 HD23 0.01 -0.02 -0.31 -0.04 0.89 0.54 2db6A19 VAL 13 H 0.01 0.17 0.16 -0.55 8.24 8.02 2db6A19 VAL 13 HA -0.00 0.25 0.96 -0.75 4.13 4.58 2db6A19 VAL 13 HB -0.00 0.03 0.06 -0.04 2.12 2.16 2db6A19 VAL 13 HG13 0.00 0.01 -0.20 -0.04 0.97 0.74 2db6A19 VAL 13 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 2db6A19 ASN 14 H -0.01 0.32 0.20 -0.55 8.53 8.49 2db6A19 ASN 14 HA -0.01 0.05 0.41 -0.75 4.76 4.46 2db6A19 ASN 14 HB2 -0.00 0.12 -0.43 -0.04 2.88 2.53 2db6A19 ASN 14 HB3 -0.02 0.05 -0.24 -0.04 2.79 2.54 2db6A19 ASN 14 HD21 -0.03 0.03 -0.34 -0.04 7.03 6.64 2db6A19 ASN 14 HD22 -0.03 0.02 -0.87 -0.04 7.74 6.82 2db6A19 ASP 15 H -0.02 0.09 0.04 -0.55 8.40 7.95 2db6A19 ASP 15 HA -0.02 0.20 0.81 -0.75 4.63 4.86 2db6A19 ASP 15 HB2 -0.03 -0.10 0.14 -0.04 2.71 2.67 2db6A19 ASP 15 HB3 -0.02 0.05 0.03 -0.04 2.70 2.72 2db6A19 LYS 16 H -0.06 0.01 0.01 -0.55 8.42 7.82 2db6A19 LYS 16 HA -0.08 0.32 0.89 -0.75 4.32 4.69 2db6A19 LYS 16 HB2 -0.09 -0.11 0.16 -0.04 1.87 1.78 2db6A19 LYS 16 HB3 -0.14 -0.01 0.21 -0.04 1.79 1.81 2db6A19 LYS 16 HG2 -0.07 0.09 0.00 -0.04 1.46 1.45 2db6A19 LYS 16 HG3 -0.05 0.01 -0.24 -0.04 1.46 1.14 2db6A19 LYS 16 HD2 -0.05 -0.11 -0.06 -0.04 1.69 1.43 2db6A19 LYS 16 HD3 -0.05 0.16 -0.05 -0.04 1.68 1.70 2db6A19 LYS 16 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.92 2db6A19 LYS 16 HE3 -0.03 -0.05 -0.07 -0.04 2.99 2.80 2db6A19 PRO 17 HA -0.10 0.20 0.39 -0.51 4.44 4.42 2db6A19 PRO 17 HB2 -0.04 0.11 -0.10 -0.04 2.28 2.20 2db6A19 PRO 17 HB3 -0.03 0.01 -0.05 -0.04 2.02 1.91 2db6A19 PRO 17 HG2 -0.06 0.01 -0.00 -0.04 2.03 1.94 2db6A19 PRO 17 HG3 -0.04 0.05 -0.10 -0.04 2.03 1.90 2db6A19 PRO 17 HD2 -0.07 0.22 -0.01 -0.04 3.68 3.78 2db6A19 PRO 17 HD3 -0.05 -0.04 -0.87 -0.04 3.65 2.65 2db6A19 HIS 18 H -0.12 0.26 0.14 -0.55 8.41 8.15 2db6A19 HIS 18 HA -0.27 -0.08 0.35 -0.75 4.63 3.88 2db6A19 HIS 18 HB2 -0.06 0.17 0.12 -0.04 3.26 3.45 2db6A19 HIS 18 HB3 -0.96 -0.13 -0.07 -0.04 3.20 2.00 2db6A19 HIS 18 HD2 0.09 0.12 -0.06 -0.04 6.97 7.08 2db6A19 HIS 18 HE1 0.03 -0.09 0.04 -0.04 7.75 7.68 2db6A19 LYS 19 H -0.34 0.02 0.13 -0.55 8.42 7.67 2db6A19 LYS 19 HA -0.24 0.24 0.95 -0.75 4.32 4.52 2db6A19 LYS 19 HB2 -0.13 -0.14 0.19 -0.04 1.87 1.75 2db6A19 LYS 19 HB3 -0.09 0.08 0.06 -0.04 1.79 1.80 2db6A19 LYS 19 HG2 -0.14 0.09 -0.02 -0.04 1.46 1.35 2db6A19 LYS 19 HG3 -0.08 -0.03 -0.01 -0.04 1.46 1.30 2db6A19 LYS 19 HD2 -0.10 0.10 -0.29 -0.04 1.69 1.35 2db6A19 LYS 19 HD3 -0.08 0.12 -0.21 -0.04 1.68 1.47 2db6A19 LYS 19 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2db6A19 LYS 19 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 2db6A19 PHE 20 H -0.16 0.23 -0.00 -0.55 8.34 7.86 2db6A19 PHE 20 HA 0.01 0.26 0.63 -0.75 4.62 4.77 2db6A19 PHE 20 HB2 -0.01 0.04 -0.18 -0.04 3.15 2.96 2db6A19 PHE 20 HB3 0.00 -0.14 -0.42 -0.04 3.06 2.46 2db6A19 PHE 20 HD2 0.00 0.01 -0.26 -0.04 7.28 7.00 2db6A19 PHE 20 HE2 -0.05 0.05 -0.13 -0.04 7.38 7.20 2db6A19 PHE 20 HZ -0.15 0.08 -0.08 -0.04 7.32 7.13 2db6A19 LYS 21 H 0.16 0.19 0.22 -0.55 8.42 8.44 2db6A19 LYS 21 HA 0.08 0.12 0.68 -0.75 4.32 4.45 2db6A19 LYS 21 HB2 0.02 0.10 -0.18 -0.04 1.87 1.78 2db6A19 LYS 21 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.72 2db6A19 LYS 21 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.34 2db6A19 LYS 21 HG3 0.07 0.08 -0.16 -0.04 1.46 1.41 2db6A19 LYS 21 HD2 0.05 -0.00 0.04 -0.04 1.69 1.74 2db6A19 LYS 21 HD3 0.05 0.01 0.13 -0.04 1.68 1.83 2db6A19 LYS 21 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2db6A19 LYS 21 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2db6A19 ASP 22 H 0.10 0.16 0.13 -0.55 8.40 8.24 2db6A19 ASP 22 HA 0.06 0.18 0.54 -0.75 4.63 4.66 2db6A19 ASP 22 HB2 0.38 0.02 0.05 -0.04 2.71 3.13 2db6A19 ASP 22 HB3 0.26 0.00 0.14 -0.04 2.70 3.06 2db6A19 HIS 23 H -0.00 0.27 0.39 -0.55 8.41 8.52 2db6A19 HIS 23 HA 0.13 0.15 0.78 -0.75 4.63 4.93 2db6A19 HIS 23 HB2 -0.09 0.05 -0.25 -0.04 3.26 2.93 2db6A19 HIS 23 HB3 -0.39 -0.06 -0.09 -0.04 3.20 2.62 2db6A19 HIS 23 HD2 0.05 0.07 0.10 -0.04 6.97 7.15 2db6A19 HIS 23 HE1 -0.05 -0.02 0.01 -0.04 7.75 7.65 2db6A19 PHE 24 H -0.39 0.15 0.13 -0.55 8.34 7.67 2db6A19 PHE 24 HA -0.00 0.30 0.93 -0.75 4.62 5.10 2db6A19 PHE 24 HB2 -0.21 -0.08 0.13 -0.04 3.15 2.94 2db6A19 PHE 24 HB3 -0.05 0.12 -0.07 -0.04 3.06 3.01 2db6A19 PHE 24 HD2 0.00 0.08 -0.06 -0.04 7.28 7.26 2db6A19 PHE 24 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.26 2db6A19 PHE 24 HZ -0.12 -0.05 -0.06 -0.04 7.32 7.05 2db6A19 PHE 25 H 0.31 0.55 0.22 -0.55 8.34 8.87 2db6A19 PHE 25 HA 0.04 0.00 0.65 -0.75 4.62 4.56 2db6A19 PHE 25 HB2 -0.00 0.07 0.21 -0.04 3.15 3.39 2db6A19 PHE 25 HB3 0.02 0.02 0.09 -0.04 3.06 3.15 2db6A19 PHE 25 HD2 -0.03 0.22 0.04 -0.04 7.28 7.46 2db6A19 PHE 25 HE2 -0.09 -0.08 -0.17 -0.04 7.38 7.00 2db6A19 PHE 25 HZ -0.06 -0.04 -0.47 -0.04 7.32 6.70 2db6A19 LYS 26 H 0.08 0.17 0.19 -0.55 8.42 8.31 2db6A19 LYS 26 HA 0.08 0.05 0.29 -0.75 4.32 3.98 2db6A19 LYS 26 HB2 0.07 -0.06 0.15 -0.04 1.87 1.99 2db6A19 LYS 26 HB3 0.06 0.01 -0.03 -0.04 1.79 1.78 2db6A19 LYS 26 HG2 0.03 -0.00 0.05 -0.04 1.46 1.50 2db6A19 LYS 26 HG3 0.02 0.05 0.09 -0.04 1.46 1.58 2db6A19 LYS 26 HD2 0.03 0.01 0.03 -0.04 1.69 1.71 2db6A19 LYS 26 HD3 0.04 -0.01 0.04 -0.04 1.68 1.70 2db6A19 LYS 26 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 2db6A19 LYS 26 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2db6A19 LYS 27 H 0.13 -0.02 -0.28 -0.55 8.42 7.71 2db6A19 LYS 27 HA 0.07 0.22 0.86 -0.75 4.32 4.72 2db6A19 LYS 27 HB2 0.07 0.05 0.00 -0.04 1.87 1.95 2db6A19 LYS 27 HB3 0.07 -0.04 -0.06 -0.04 1.79 1.71 2db6A19 LYS 27 HG2 0.11 -0.08 -0.05 -0.04 1.46 1.40 2db6A19 LYS 27 HG3 0.09 -0.00 -0.46 -0.04 1.46 1.05 2db6A19 LYS 27 HD2 0.06 0.04 -0.14 -0.04 1.69 1.62 2db6A19 LYS 27 HD3 0.06 -0.00 -0.07 -0.04 1.68 1.63 2db6A19 LYS 27 HE2 0.08 -0.02 -0.08 -0.04 2.99 2.93 2db6A19 LYS 27 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 2db6A19 PRO 28 HA -0.01 0.21 0.47 -0.51 4.44 4.60 2db6A19 PRO 28 HB2 0.01 -0.03 0.02 -0.04 2.28 2.24 2db6A19 PRO 28 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 2db6A19 PRO 28 HG2 0.09 0.00 0.13 -0.04 2.03 2.20 2db6A19 PRO 28 HG3 0.05 0.02 0.08 -0.04 2.03 2.14 2db6A19 PRO 28 HD2 0.06 0.05 0.17 -0.04 3.68 3.93 2db6A19 PRO 28 HD3 0.05 0.19 0.19 -0.04 3.65 4.04 2db6A19 LYS 29 H -0.13 0.26 0.29 -0.55 8.42 8.29 2db6A19 LYS 29 HA 0.10 0.16 0.62 -0.75 4.32 4.45 2db6A19 LYS 29 HB2 -0.44 -0.00 0.08 -0.04 1.87 1.47 2db6A19 LYS 29 HB3 -0.16 -0.00 0.04 -0.04 1.79 1.63 2db6A19 LYS 29 HG2 0.05 0.06 -0.15 -0.04 1.46 1.38 2db6A19 LYS 29 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.43 2db6A19 LYS 29 HD2 0.02 -0.03 0.06 -0.04 1.69 1.70 2db6A19 LYS 29 HD3 0.06 0.02 -0.03 -0.04 1.68 1.68 2db6A19 LYS 29 HE2 0.09 -0.02 -0.04 -0.04 2.99 2.99 2db6A19 LYS 29 HE3 0.12 0.00 -0.03 -0.04 2.99 3.05 2db6A19 PHE 30 H 0.15 0.22 0.14 -0.55 8.34 8.30 2db6A19 PHE 30 HA -0.12 0.05 0.76 -0.75 4.62 4.56 2db6A19 PHE 30 HB2 -0.06 0.02 0.07 -0.04 3.15 3.14 2db6A19 PHE 30 HB3 -0.06 0.11 -0.11 -0.04 3.06 2.95 2db6A19 PHE 30 HD2 -0.04 0.02 -0.27 -0.04 7.28 6.94 2db6A19 PHE 30 HE2 -0.02 0.07 -0.05 -0.04 7.38 7.34 2db6A19 PHE 30 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 2db6A19 CYS 31 H -0.14 0.15 -0.05 -0.55 8.50 7.91 2db6A19 CYS 31 HA -0.17 0.46 0.47 -0.75 4.58 4.59 2db6A19 CYS 31 HB2 -0.08 -0.25 0.22 -0.04 2.97 2.82 2db6A19 CYS 31 HB3 -0.08 -0.28 0.27 -0.04 2.97 2.84 2db6A19 ASP 32 H -0.07 0.13 0.34 -0.55 8.40 8.25 2db6A19 ASP 32 HA -0.00 0.28 0.88 -0.75 4.63 5.04 2db6A19 ASP 32 HB2 -0.03 0.02 0.08 -0.04 2.71 2.74 2db6A19 ASP 32 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.66 2db6A19 VAL 33 H -0.02 -0.17 0.19 -0.55 8.24 7.68 2db6A19 VAL 33 HA -0.00 0.29 0.78 -0.75 4.13 4.45 2db6A19 VAL 33 HB 0.09 -0.21 0.23 -0.04 2.12 2.18 2db6A19 VAL 33 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 2db6A19 VAL 33 HG23 0.04 0.05 -0.01 -0.04 0.95 0.99 2db6A19 CYS 34 H 0.03 -0.11 0.14 -0.55 8.50 8.01 2db6A19 CYS 34 HA -0.01 0.25 0.58 -0.75 4.58 4.65 2db6A19 CYS 34 HB2 0.07 0.11 0.03 -0.04 2.97 3.15 2db6A19 CYS 34 HB3 0.14 -0.04 0.10 -0.04 2.97 3.13 2db6A19 ALA 35 H 0.01 -0.20 -0.24 -0.55 8.40 7.42 2db6A19 ALA 35 HA 0.07 0.24 0.10 -0.75 4.34 4.00 2db6A19 ALA 35 HB3 0.05 0.07 -0.05 -0.04 1.41 1.43 2db6A19 ARG 36 H -0.01 -0.09 -0.03 -0.55 8.46 7.78 2db6A19 ARG 36 HA -0.08 0.25 0.93 -0.75 4.34 4.68 2db6A19 ARG 36 HB2 0.11 -0.15 0.01 -0.04 1.90 1.82 2db6A19 ARG 36 HB3 -0.00 0.09 -0.05 -0.04 1.80 1.80 2db6A19 ARG 36 HG2 0.02 0.15 -0.60 -0.04 1.67 1.21 2db6A19 ARG 36 HG3 0.03 -0.04 -0.13 -0.04 1.67 1.48 2db6A19 ARG 36 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2db6A19 ARG 36 HD3 -0.01 0.05 0.03 -0.04 3.22 3.26 2db6A19 MET 37 H -0.58 0.19 0.08 -0.55 8.47 7.62 2db6A19 MET 37 HA -1.09 0.17 0.39 -0.75 4.52 3.24 2db6A19 MET 37 HB2 -0.59 0.12 -0.08 -0.04 2.15 1.55 2db6A19 MET 37 HB3 -1.09 0.01 0.08 -0.04 2.03 1.00 2db6A19 MET 37 HG2 -0.22 -0.09 0.08 -0.04 2.63 2.36 2db6A19 MET 37 HG3 -0.18 -0.03 -0.20 -0.04 2.56 2.10 2db6A19 MET 37 HE3 -0.01 0.02 -0.05 -0.04 2.10 2.03 2db6A19 ILE 38 H -0.37 0.79 0.30 -0.55 8.25 8.42 2db6A19 ILE 38 HA -0.03 -0.00 0.69 -0.75 4.18 4.09 2db6A19 ILE 38 HB -0.41 0.03 0.11 -0.04 1.89 1.57 2db6A19 ILE 38 HG12 -1.24 -0.10 -0.10 -0.04 1.49 0.01 2db6A19 ILE 38 HG13 -0.51 0.14 -0.01 -0.04 1.21 0.79 2db6A19 ILE 38 HG23 -0.25 -0.01 -0.32 -0.04 0.93 0.31 2db6A19 ILE 38 HD13 -0.58 -0.02 -0.35 -0.04 0.88 -0.12 2db6A19 VAL 39 H 0.00 0.05 0.22 -0.55 8.24 7.96 2db6A19 VAL 39 HA 0.00 0.26 0.87 -0.75 4.13 4.51 2db6A19 VAL 39 HB -0.03 0.06 -0.16 -0.04 2.12 1.95 2db6A19 VAL 39 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.88 2db6A19 VAL 39 HG23 0.02 0.00 -0.05 -0.04 0.95 0.88 2db6A19 LEU 40 H 0.04 -0.05 0.19 -0.55 8.37 7.99 2db6A19 LEU 40 HA 0.04 0.06 0.45 -0.75 4.35 4.14 2db6A19 LEU 40 HB2 0.04 -0.00 0.11 -0.04 1.64 1.75 2db6A19 LEU 40 HB3 0.03 0.04 0.08 -0.04 1.64 1.75 2db6A19 LEU 40 HG 0.00 -0.03 0.12 -0.04 1.64 1.69 2db6A19 LEU 40 HD13 -0.05 0.02 0.04 -0.04 0.93 0.90 2db6A19 LEU 40 HD23 0.00 0.01 0.05 -0.04 0.89 0.92 2db6A19 ASN 41 H 0.06 0.13 0.20 -0.55 8.53 8.37 2db6A19 ASN 41 HA 0.07 0.05 0.35 -0.75 4.76 4.47 2db6A19 ASN 41 HB2 0.18 0.21 -0.20 -0.04 2.88 3.03 2db6A19 ASN 41 HB3 0.19 0.04 0.24 -0.04 2.79 3.22 2db6A19 ASN 41 HD21 0.11 -0.01 -0.16 -0.04 7.03 6.93 2db6A19 ASN 41 HD22 0.08 0.01 -0.02 -0.04 7.74 7.77 2db6A19 ASN 42 H 0.09 0.04 -0.03 -0.55 8.53 8.07 2db6A19 ASN 42 HA 0.12 0.04 0.27 -0.75 4.76 4.43 2db6A19 ASN 42 HB2 0.18 -0.10 -0.21 -0.04 2.88 2.71 2db6A19 ASN 42 HB3 0.46 0.13 0.10 -0.04 2.79 3.44 2db6A19 ASN 42 HD21 0.42 0.01 0.02 -0.04 7.03 7.45 2db6A19 ASN 42 HD22 0.08 -0.01 -0.02 -0.04 7.74 7.75 2db6A19 LYS 43 H 0.09 0.40 -0.53 -0.55 8.42 7.83 2db6A19 LYS 43 HA 0.04 -0.06 -0.08 -0.75 4.32 3.47 2db6A19 LYS 43 HB2 0.18 0.17 -0.15 -0.04 1.87 2.03 2db6A19 LYS 43 HB3 0.17 -0.05 0.18 -0.04 1.79 2.05 2db6A19 LYS 43 HG2 0.04 0.09 0.13 -0.04 1.46 1.68 2db6A19 LYS 43 HG3 0.08 -0.11 -0.13 -0.04 1.46 1.26 2db6A19 LYS 43 HD2 0.11 0.06 -0.17 -0.04 1.69 1.65 2db6A19 LYS 43 HD3 0.10 0.04 -0.45 -0.04 1.68 1.32 2db6A19 LYS 43 HE2 0.04 -0.10 -0.04 -0.04 2.99 2.86 2db6A19 LYS 43 HE3 0.06 -0.08 -0.05 -0.04 2.99 2.88 2db6A19 PHE 44 H 0.10 0.27 -0.40 -0.55 8.34 7.76 2db6A19 PHE 44 HA -0.41 0.18 0.85 -0.75 4.62 4.50 2db6A19 PHE 44 HB2 -0.85 0.04 -0.01 -0.04 3.15 2.29 2db6A19 PHE 44 HB3 -0.19 0.06 0.19 -0.04 3.06 3.08 2db6A19 PHE 44 HD2 -0.36 -0.02 -0.05 -0.04 7.28 6.81 2db6A19 PHE 44 HE2 -0.05 -0.07 -0.03 -0.04 7.38 7.20 2db6A19 PHE 44 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 2db6A19 GLY 45 H -0.24 0.40 0.16 -0.55 8.43 8.20 2db6A19 GLY 45 HA2 -0.58 0.03 0.65 -0.51 4.01 3.60 2db6A19 GLY 45 HA3 -0.27 -0.08 0.25 -0.51 4.01 3.41 2db6A19 LEU 46 H -0.20 0.24 0.16 -0.55 8.37 8.03 2db6A19 LEU 46 HA -0.04 0.22 0.86 -0.75 4.35 4.63 2db6A19 LEU 46 HB2 -0.45 0.09 0.03 -0.04 1.64 1.28 2db6A19 LEU 46 HB3 -0.21 -0.05 -0.13 -0.04 1.64 1.21 2db6A19 LEU 46 HG -0.28 -0.09 -0.47 -0.04 1.64 0.76 2db6A19 LEU 46 HD13 -0.24 -0.01 -0.17 -0.04 0.93 0.47 2db6A19 LEU 46 HD23 -0.03 0.05 -0.17 -0.04 0.89 0.70 2db6A19 ARG 47 H 0.13 0.39 0.21 -0.55 8.46 8.64 2db6A19 ARG 47 HA 0.31 0.48 1.03 -0.75 4.34 5.41 2db6A19 ARG 47 HB2 0.09 -0.02 -0.09 -0.04 1.90 1.84 2db6A19 ARG 47 HB3 0.01 0.03 0.07 -0.04 1.80 1.87 2db6A19 ARG 47 HG2 0.14 0.04 -0.28 -0.04 1.67 1.53 2db6A19 ARG 47 HG3 0.33 0.01 -0.19 -0.04 1.67 1.79 2db6A19 ARG 47 HD2 0.07 0.03 -0.12 -0.04 3.22 3.15 2db6A19 ARG 47 HD3 -0.08 -0.02 -0.12 -0.04 3.22 2.96 2db6A19 CYS 48 H 0.31 0.41 0.24 -0.55 8.50 8.91 2db6A19 CYS 48 HA -0.03 0.32 0.46 -0.75 4.58 4.57 2db6A19 CYS 48 HB2 0.26 0.15 0.11 -0.04 2.97 3.45 2db6A19 CYS 48 HB3 0.08 -0.36 0.23 -0.04 2.97 2.88 2db6A19 LYS 49 H -0.05 0.76 0.39 -0.55 8.42 8.96 2db6A19 LYS 49 HA -0.01 0.11 0.47 -0.75 4.32 4.14 2db6A19 LYS 49 HB2 -0.03 0.06 0.13 -0.04 1.87 1.99 2db6A19 LYS 49 HB3 -0.04 0.03 0.10 -0.04 1.79 1.83 2db6A19 LYS 49 HG2 -0.03 0.00 0.15 -0.04 1.46 1.55 2db6A19 LYS 49 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.40 2db6A19 LYS 49 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 2db6A19 LYS 49 HD3 -0.04 0.02 0.01 -0.04 1.68 1.64 2db6A19 LYS 49 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 2db6A19 LYS 49 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 2db6A19 ASN 50 H -0.02 -0.23 -0.82 -0.55 8.53 6.91 2db6A19 ASN 50 HA -0.02 0.30 0.92 -0.75 4.76 5.21 2db6A19 ASN 50 HB2 -0.04 -0.19 0.06 -0.04 2.88 2.67 2db6A19 ASN 50 HB3 -0.03 0.09 -0.08 -0.04 2.79 2.73 2db6A19 ASN 50 HD21 -0.11 -0.21 0.02 -0.04 7.03 6.69 2db6A19 ASN 50 HD22 -0.08 0.10 -0.04 -0.04 7.74 7.68 2db6A19 CYS 51 H 0.04 -0.08 0.05 -0.55 8.50 7.96 2db6A19 CYS 51 HA 0.04 0.26 0.62 -0.75 4.58 4.75 2db6A19 CYS 51 HB2 0.08 0.16 0.08 -0.04 2.97 3.25 2db6A19 CYS 51 HB3 0.09 -0.12 0.05 -0.04 2.97 2.94 2db6A19 LYS 52 H 0.06 -0.02 -0.03 -0.55 8.42 7.87 2db6A19 LYS 52 HA 0.09 0.22 0.36 -0.75 4.32 4.24 2db6A19 LYS 52 HB2 0.05 0.22 -0.31 -0.04 1.87 1.78 2db6A19 LYS 52 HB3 0.08 -0.06 0.21 -0.04 1.79 1.97 2db6A19 LYS 52 HG2 0.04 -0.03 -0.09 -0.04 1.46 1.34 2db6A19 LYS 52 HG3 0.05 0.01 -0.05 -0.04 1.46 1.42 2db6A19 LYS 52 HD2 0.01 0.02 -0.23 -0.04 1.69 1.45 2db6A19 LYS 52 HD3 0.03 -0.21 -0.61 -0.04 1.68 0.85 2db6A19 LYS 52 HE2 0.02 -0.05 -0.15 -0.04 2.99 2.78 2db6A19 LYS 52 HE3 0.01 0.04 -0.18 -0.04 2.99 2.82 2db6A19 THR 53 H 0.14 -0.10 0.08 -0.55 8.28 7.86 2db6A19 THR 53 HA 0.06 0.27 0.84 -0.75 4.39 4.80 2db6A19 THR 53 HB 0.07 0.04 -0.07 -0.04 4.32 4.31 2db6A19 THR 53 HG23 0.18 -0.04 -0.10 -0.04 1.22 1.22 2db6A19 ASN 54 H -0.04 0.23 0.16 -0.55 8.53 8.33 2db6A19 ASN 54 HA -0.10 0.32 0.93 -0.75 4.76 5.16 2db6A19 ASN 54 HB2 -0.31 0.01 -0.18 -0.04 2.88 2.37 2db6A19 ASN 54 HB3 -0.76 -0.00 -0.09 -0.04 2.79 1.90 2db6A19 ASN 54 HD21 0.17 0.08 -0.14 -0.04 7.03 7.10 2db6A19 ASN 54 HD22 0.04 0.01 -0.20 -0.04 7.74 7.55 2db6A19 ILE 55 H -0.29 0.45 0.24 -0.55 8.25 8.09 2db6A19 ILE 55 HA -0.33 -0.08 0.71 -0.75 4.18 3.72 2db6A19 ILE 55 HB -0.29 -0.06 -0.09 -0.04 1.89 1.40 2db6A19 ILE 55 HG12 -0.72 0.11 -0.17 -0.04 1.49 0.68 2db6A19 ILE 55 HG13 -0.61 -0.03 -0.14 -0.04 1.21 0.39 2db6A19 ILE 55 HG23 -0.19 -0.05 -0.23 -0.04 0.93 0.41 2db6A19 ILE 55 HD13 -1.20 0.00 -0.26 -0.04 0.88 -0.61 2db6A19 HIS 56 H -0.36 0.04 0.19 -0.55 8.41 7.74 2db6A19 HIS 56 HA -0.37 0.22 0.50 -0.75 4.63 4.23 2db6A19 HIS 56 HB2 -0.87 -0.08 0.19 -0.04 3.26 2.46 2db6A19 HIS 56 HB3 -1.09 0.02 0.15 -0.04 3.20 2.24 2db6A19 HIS 56 HD2 -0.17 0.14 0.05 -0.04 6.97 6.95 2db6A19 HIS 56 HE1 -0.09 0.14 -0.07 -0.04 7.75 7.68 2db6A19 GLU 57 H -0.20 0.27 0.18 -0.55 8.60 8.29 2db6A19 GLU 57 HA -0.19 0.15 0.29 -0.75 4.29 3.79 2db6A19 GLU 57 HB2 -0.07 0.06 0.12 -0.04 2.09 2.16 2db6A19 GLU 57 HB3 0.01 0.00 -0.01 -0.04 1.99 1.95 2db6A19 GLU 57 HG2 -0.03 0.00 0.11 -0.04 2.34 2.39 2db6A19 GLU 57 HG3 -0.01 0.05 0.02 -0.04 2.34 2.37 2db6A19 HIS 58 H -0.64 -0.13 -0.74 -0.55 8.41 6.36 2db6A19 HIS 58 HA -0.14 0.28 0.87 -0.75 4.63 4.88 2db6A19 HIS 58 HB2 -0.04 0.05 0.02 -0.04 3.26 3.25 2db6A19 HIS 58 HB3 -0.05 0.09 -0.02 -0.04 3.20 3.18 2db6A19 HIS 58 HD2 0.16 0.03 -0.17 -0.04 6.97 6.95 2db6A19 HIS 58 HE1 -0.40 0.06 0.02 -0.04 7.75 7.39 2db6A19 CYS 59 H -0.40 0.04 -0.13 -0.55 8.50 7.46 2db6A19 CYS 59 HA 0.32 0.14 0.46 -0.75 4.58 4.75 2db6A19 CYS 59 HB2 -0.19 -0.03 0.19 -0.04 2.97 2.90 2db6A19 CYS 59 HB3 0.01 -0.02 0.26 -0.04 2.97 3.17 2db6A19 GLN 60 H -0.25 0.08 -1.01 -0.55 8.47 6.74 2db6A19 GLN 60 HA -0.22 0.16 0.57 -0.75 4.36 4.12 2db6A19 GLN 60 HB2 -0.19 0.06 -0.11 -0.04 2.15 1.87 2db6A19 GLN 60 HB3 -0.35 0.04 -0.17 -0.04 2.02 1.50 2db6A19 GLN 60 HG2 -0.15 0.14 -0.13 -0.04 2.40 2.22 2db6A19 GLN 60 HG3 -0.09 0.03 -0.42 -0.04 2.39 1.87 2db6A19 GLN 60 HE21 -0.07 0.25 0.06 -0.04 6.97 7.17 2db6A19 GLN 60 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.59 2db6A19 SER 61 H -0.31 0.20 -0.14 -0.55 8.46 7.66 2db6A19 SER 61 HA -0.10 0.11 0.34 -0.75 4.49 4.09 2db6A19 SER 61 HB2 -0.21 0.03 0.14 -0.04 3.95 3.86 2db6A19 SER 61 HB3 -0.60 0.04 0.09 -0.04 3.93 3.42 2db6A19 TYR 62 H -0.63 0.12 -0.41 -0.55 8.29 6.81 2db6A19 TYR 62 HA 0.03 0.12 0.42 -0.75 4.56 4.37 2db6A19 TYR 62 HB2 0.01 0.04 -0.09 -0.04 3.06 2.97 2db6A19 TYR 62 HB3 0.02 0.04 0.05 -0.04 2.98 3.04 2db6A19 TYR 62 HD2 0.01 0.02 -0.02 -0.04 7.15 7.12 2db6A19 TYR 62 HE2 0.07 -0.08 -0.10 -0.04 6.85 6.70 2db6A19 VAL 63 H 0.05 0.17 -0.63 -0.55 8.24 7.28 2db6A19 VAL 63 HA 0.14 0.16 0.81 -0.75 4.13 4.49 2db6A19 VAL 63 HB 0.11 -0.03 0.13 -0.04 2.12 2.29 2db6A19 VAL 63 HG13 0.06 0.01 -0.12 -0.04 0.97 0.88 2db6A19 VAL 63 HG23 0.10 0.03 0.03 -0.04 0.95 1.08 2db6A19 GLU 64 H 0.08 0.27 -0.44 -0.55 8.60 7.97 2db6A19 GLU 64 HA 0.14 0.12 0.53 -0.75 4.29 4.33 2db6A19 GLU 64 HB2 0.04 0.17 0.14 -0.04 2.09 2.39 2db6A19 GLU 64 HB3 0.05 -0.00 -0.06 -0.04 1.99 1.93 2db6A19 GLU 64 HG2 0.06 0.01 -0.05 -0.04 2.34 2.31 2db6A19 GLU 64 HG3 0.02 0.09 -0.28 -0.04 2.34 2.13 2db6A19 MET 65 H 0.08 0.12 -0.14 -0.55 8.47 7.98 2db6A19 MET 65 HA 0.04 0.25 0.75 -0.75 4.52 4.80 2db6A19 MET 65 HB2 0.03 0.03 0.18 -0.04 2.15 2.34 2db6A19 MET 65 HB3 0.03 0.01 -0.02 -0.04 2.03 2.02 2db6A19 MET 65 HG2 0.06 0.02 -0.15 -0.04 2.63 2.51 2db6A19 MET 65 HG3 0.04 -0.01 0.02 -0.04 2.56 2.57 2db6A19 MET 65 HE3 0.03 -0.00 0.01 -0.04 2.10 2.10 2db6A19 GLN 66 H 0.14 0.16 -0.65 -0.55 8.47 7.58 2db6A19 GLN 66 HA 0.07 0.12 0.68 -0.75 4.36 4.48 2db6A19 GLN 66 HB2 0.18 -0.07 0.04 -0.04 2.15 2.26 2db6A19 GLN 66 HB3 0.41 0.05 -0.07 -0.04 2.02 2.37 2db6A19 GLN 66 HG2 0.19 0.00 0.02 -0.04 2.40 2.58 2db6A19 GLN 66 HG3 0.13 -0.12 0.15 -0.04 2.39 2.51 2db6A19 GLN 66 HE21 0.11 -0.04 0.03 -0.04 6.97 7.04 2db6A19 GLN 66 HE22 0.08 0.02 0.03 -0.04 7.69 7.78 2db6A19 ARG 67 H 0.04 0.10 0.14 -0.55 8.46 8.18 2db6A19 ARG 67 HA -0.14 0.20 0.62 -0.75 4.34 4.27 2db6A19 ARG 67 HB2 -0.05 0.03 -0.01 -0.04 1.90 1.83 2db6A19 ARG 67 HB3 -0.03 -0.02 0.07 -0.04 1.80 1.78 2db6A19 ARG 67 HG2 0.02 -0.04 0.13 -0.04 1.67 1.74 2db6A19 ARG 67 HG3 -0.00 0.03 -0.03 -0.04 1.67 1.62 2db6A19 ARG 67 HD2 0.03 -0.04 0.14 -0.04 3.22 3.31 2db6A19 ARG 67 HD3 0.03 0.01 0.06 -0.04 3.22 3.28 2db6A19 CYS 68 H -0.28 0.52 0.25 -0.55 8.50 8.44 2db6A19 CYS 68 HA -0.20 0.05 0.78 -0.75 4.58 4.46 2db6A19 CYS 68 HB2 -0.79 0.02 -0.12 -0.04 2.97 2.03 2db6A19 CYS 68 HB3 -0.24 0.06 0.02 -0.04 2.97 2.77 2db6A19 SER 69 H 0.04 0.22 0.09 -0.55 8.46 8.27 2db6A19 SER 69 HA -0.01 0.05 0.35 -0.75 4.49 4.12 2db6A19 SER 69 HB2 0.04 -0.03 0.10 -0.04 3.95 4.03 2db6A19 SER 69 HB3 0.02 0.10 -0.07 -0.04 3.93 3.93 2db6A19 GLY 70 H 0.05 -0.06 -0.17 -0.55 8.43 7.70 2db6A19 GLY 70 HA2 0.02 -0.12 -0.06 -0.51 4.01 3.34 2db6A19 GLY 70 HA3 0.00 0.25 0.76 -0.51 4.01 4.52 2db6A19 PRO 71 HA 0.02 0.07 0.45 -0.51 4.44 4.47 2db6A19 PRO 71 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 2db6A19 PRO 71 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2db6A19 PRO 71 HG2 0.00 0.01 -0.01 -0.04 2.03 2.00 2db6A19 PRO 71 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2db6A19 PRO 71 HD2 0.00 0.25 0.29 -0.04 3.68 4.18 2db6A19 PRO 71 HD3 0.00 0.16 0.20 -0.04 3.65 3.98 2db6A19 SER 72 H 0.01 0.13 0.17 -0.55 8.46 8.22 2db6A19 SER 72 HA 0.01 0.22 0.87 -0.75 4.49 4.83 2db6A19 SER 72 HB2 0.01 -0.00 -0.01 -0.04 3.95 3.91 2db6A19 SER 72 HB3 0.02 0.07 -0.03 -0.04 3.93 3.95 2db6A19 SER 73 H 0.01 0.18 0.09 -0.55 8.46 8.18 2db6A19 SER 73 HA 0.00 0.12 0.70 -0.75 4.49 4.56 2db6A19 SER 73 HB2 0.00 0.04 0.04 -0.04 3.95 4.00 2db6A19 SER 73 HB3 0.00 -0.00 0.19 -0.04 3.93 4.07 2db6A19 GLY 74 H 0.00 0.25 0.08 -0.55 8.43 8.22 2db6A19 GLY 74 HA2 0.00 0.03 0.16 -0.51 4.01 3.70 2db6A19 GLY 74 HA3 0.00 0.25 0.74 -0.51 4.01 4.49