============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 13 1.000 1.682 -4.381 -10.953 -99.200 -91.000 TYR 28 0.840 -6.942 -1.116 -8.697 -99.200 -91.000 PHE 41 1.000 0.478 7.503 2.676 -99.200 -91.000 PHE 57 1.000 1.200 -4.061 7.140 -99.200 -91.000 HIS 84 0.900 2.292 -0.912 -13.764 -99.200 -91.000 HIS 93 0.900 12.620 -0.083 5.603 -99.200 -91.000 HIS 117 0.900 -17.523 -15.849 3.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2db5A11 GLY 1 HA2 0.00 -0.10 0.20 -0.51 4.01 3.61 2db5A11 GLY 1 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 2db5A11 SER 2 H 0.00 0.15 0.01 -0.55 8.46 8.07 2db5A11 SER 2 HA 0.00 0.08 0.64 -0.75 4.49 4.47 2db5A11 SER 2 HB2 0.00 -0.01 -0.06 -0.04 3.95 3.85 2db5A11 SER 2 HB3 0.00 0.14 -0.13 -0.04 3.93 3.89 2db5A11 SER 3 H 0.00 0.18 0.04 -0.55 8.46 8.13 2db5A11 SER 3 HA 0.00 0.04 0.47 -0.75 4.49 4.25 2db5A11 SER 3 HB2 0.00 0.01 0.20 -0.04 3.95 4.12 2db5A11 SER 3 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 2db5A11 GLY 4 H 0.00 0.40 0.31 -0.55 8.43 8.60 2db5A11 GLY 4 HA2 0.00 0.00 0.48 -0.51 4.01 3.99 2db5A11 GLY 4 HA3 0.00 0.06 0.26 -0.51 4.01 3.82 2db5A11 SER 5 H 0.00 0.27 0.18 -0.55 8.46 8.37 2db5A11 SER 5 HA 0.00 0.16 0.52 -0.75 4.49 4.42 2db5A11 SER 5 HB2 0.01 -0.06 0.10 -0.04 3.95 3.96 2db5A11 SER 5 HB3 0.01 0.15 -0.22 -0.04 3.93 3.82 2db5A11 SER 6 H 0.00 0.22 0.07 -0.55 8.46 8.21 2db5A11 SER 6 HA 0.00 0.12 0.73 -0.75 4.49 4.59 2db5A11 SER 6 HB2 -0.00 0.04 0.03 -0.04 3.95 3.98 2db5A11 SER 6 HB3 0.00 0.06 -0.17 -0.04 3.93 3.78 2db5A11 GLY 7 H 0.00 0.21 -0.11 -0.55 8.43 7.99 2db5A11 GLY 7 HA2 -0.00 0.09 0.33 -0.51 4.01 3.92 2db5A11 GLY 7 HA3 0.00 0.06 0.62 -0.51 4.01 4.18 2db5A11 LEU 8 H 0.02 0.10 0.04 -0.55 8.37 7.98 2db5A11 LEU 8 HA 0.02 0.12 0.53 -0.75 4.35 4.27 2db5A11 LEU 8 HB2 0.03 -0.06 0.18 -0.04 1.64 1.75 2db5A11 LEU 8 HB3 0.04 0.28 0.01 -0.04 1.64 1.93 2db5A11 LEU 8 HG 0.08 -0.27 0.17 -0.04 1.64 1.59 2db5A11 LEU 8 HD13 0.06 0.06 0.06 -0.04 0.93 1.07 2db5A11 LEU 8 HD23 0.03 0.02 0.04 -0.04 0.89 0.95 2db5A11 GLY 9 H 0.02 0.06 -0.02 -0.55 8.43 7.94 2db5A11 GLY 9 HA2 0.01 0.02 0.15 -0.51 4.01 3.68 2db5A11 GLY 9 HA3 0.01 0.22 0.88 -0.51 4.01 4.61 2db5A11 ASN 10 H 0.01 0.16 0.09 -0.55 8.53 8.25 2db5A11 ASN 10 HA 0.01 0.05 0.33 -0.75 4.76 4.39 2db5A11 ASN 10 HB2 0.01 -0.08 0.13 -0.04 2.88 2.90 2db5A11 ASN 10 HB3 0.01 0.04 0.03 -0.04 2.79 2.83 2db5A11 ASN 10 HD21 0.01 0.03 0.03 -0.04 7.03 7.05 2db5A11 ASN 10 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 2db5A11 GLU 11 H 0.02 0.10 -0.15 -0.55 8.60 8.02 2db5A11 GLU 11 HA 0.02 0.16 0.83 -0.75 4.29 4.54 2db5A11 GLU 11 HB2 0.02 -0.06 -0.05 -0.04 2.09 1.97 2db5A11 GLU 11 HB3 0.01 0.05 -0.04 -0.04 1.99 1.97 2db5A11 GLU 11 HG2 0.03 0.00 -0.09 -0.04 2.34 2.24 2db5A11 GLU 11 HG3 0.03 0.01 -0.09 -0.04 2.34 2.25 2db5A11 ASP 12 H 0.03 0.12 0.18 -0.55 8.40 8.18 2db5A11 ASP 12 HA 0.07 0.27 0.86 -0.75 4.63 5.07 2db5A11 ASP 12 HB2 0.04 -0.13 0.07 -0.04 2.71 2.65 2db5A11 ASP 12 HB3 0.08 0.02 0.15 -0.04 2.70 2.90 2db5A11 PHE 13 H 0.21 0.25 0.16 -0.55 8.34 8.41 2db5A11 PHE 13 HA 0.04 0.09 0.33 -0.75 4.62 4.33 2db5A11 PHE 13 HB2 0.07 0.10 0.12 -0.04 3.15 3.41 2db5A11 PHE 13 HB3 0.10 -0.02 0.11 -0.04 3.06 3.21 2db5A11 PHE 13 HD2 0.16 -0.01 0.01 -0.04 7.28 7.40 2db5A11 PHE 13 HE2 -0.13 0.01 -0.12 -0.04 7.38 7.10 2db5A11 PHE 13 HZ 0.02 -0.03 -0.13 -0.04 7.32 7.14 2db5A11 ASN 14 H -0.00 0.05 -0.39 -0.55 8.53 7.64 2db5A11 ASN 14 HA -0.42 0.12 0.43 -0.75 4.76 4.14 2db5A11 ASN 14 HB2 -0.05 -0.05 0.03 -0.04 2.88 2.77 2db5A11 ASN 14 HB3 -0.09 0.08 -0.02 -0.04 2.79 2.71 2db5A11 ASN 14 HD21 -0.07 0.04 -0.02 -0.04 7.03 6.95 2db5A11 ASN 14 HD22 -0.07 0.04 -0.00 -0.04 7.74 7.66 2db5A11 SER 15 H -0.02 0.16 -0.19 -0.55 8.46 7.86 2db5A11 SER 15 HA -0.03 0.12 0.51 -0.75 4.49 4.33 2db5A11 SER 15 HB2 0.00 -0.12 0.22 -0.04 3.95 4.00 2db5A11 SER 15 HB3 0.01 0.00 0.12 -0.04 3.93 4.03 2db5A11 VAL 16 H 0.03 0.56 -0.06 -0.55 8.24 8.22 2db5A11 VAL 16 HA 0.02 0.04 0.29 -0.75 4.13 3.73 2db5A11 VAL 16 HB 0.07 0.00 -0.03 -0.04 2.12 2.12 2db5A11 VAL 16 HG13 0.17 0.02 0.02 -0.04 0.97 1.15 2db5A11 VAL 16 HG23 0.07 -0.01 -0.09 -0.04 0.95 0.88 2db5A11 ILE 17 H -0.05 0.35 -0.41 -0.55 8.25 7.58 2db5A11 ILE 17 HA -0.01 0.04 0.36 -0.75 4.18 3.82 2db5A11 ILE 17 HB -0.19 0.11 0.10 -0.04 1.89 1.86 2db5A11 ILE 17 HG12 -0.18 0.26 0.08 -0.04 1.49 1.61 2db5A11 ILE 17 HG13 -0.36 -0.04 -0.04 -0.04 1.21 0.72 2db5A11 ILE 17 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.66 2db5A11 ILE 17 HD13 0.15 -0.03 -0.14 -0.04 0.88 0.82 2db5A11 GLN 18 H -0.07 0.40 -0.12 -0.55 8.47 8.14 2db5A11 GLN 18 HA -0.05 0.03 0.39 -0.75 4.36 3.97 2db5A11 GLN 18 HB2 -0.04 0.11 0.21 -0.04 2.15 2.39 2db5A11 GLN 18 HB3 -0.03 -0.03 0.03 -0.04 2.02 1.94 2db5A11 GLN 18 HG2 -0.07 0.10 0.14 -0.04 2.40 2.52 2db5A11 GLN 18 HG3 -0.04 -0.03 0.05 -0.04 2.39 2.32 2db5A11 GLN 18 HE21 -0.04 0.06 0.02 -0.04 6.97 6.98 2db5A11 GLN 18 HE22 -0.03 -0.02 0.04 -0.04 7.69 7.64 2db5A11 GLN 19 H -0.02 0.53 -0.34 -0.55 8.47 8.09 2db5A11 GLN 19 HA -0.01 0.03 0.43 -0.75 4.36 4.06 2db5A11 GLN 19 HB2 0.00 0.12 0.10 -0.04 2.15 2.33 2db5A11 GLN 19 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.94 2db5A11 GLN 19 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.32 2db5A11 GLN 19 HG3 0.00 -0.09 -0.11 -0.04 2.39 2.16 2db5A11 GLN 19 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 2db5A11 GLN 19 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 2db5A11 MET 20 H -0.01 0.39 -0.21 -0.55 8.47 8.09 2db5A11 MET 20 HA -0.00 0.06 0.56 -0.75 4.52 4.37 2db5A11 MET 20 HB2 -0.01 0.05 0.11 -0.04 2.15 2.25 2db5A11 MET 20 HB3 -0.02 -0.03 0.04 -0.04 2.03 1.98 2db5A11 MET 20 HG2 0.01 -0.07 -0.03 -0.04 2.63 2.50 2db5A11 MET 20 HG3 0.01 0.12 0.06 -0.04 2.56 2.70 2db5A11 MET 20 HE3 0.01 0.07 -0.05 -0.04 2.10 2.09 2db5A11 ALA 21 H -0.03 0.51 -0.10 -0.55 8.40 8.24 2db5A11 ALA 21 HA -0.03 0.06 0.42 -0.75 4.34 4.03 2db5A11 ALA 21 HB3 -0.05 0.01 -0.05 -0.04 1.41 1.28 2db5A11 GLN 22 H -0.02 0.41 -0.23 -0.55 8.47 8.08 2db5A11 GLN 22 HA -0.01 0.05 0.29 -0.75 4.36 3.93 2db5A11 GLN 22 HB2 -0.01 0.18 0.12 -0.04 2.15 2.40 2db5A11 GLN 22 HB3 -0.01 -0.07 0.17 -0.04 2.02 2.08 2db5A11 GLN 22 HG2 -0.00 0.06 -0.57 -0.04 2.40 1.84 2db5A11 GLN 22 HG3 0.01 -0.04 -0.14 -0.04 2.39 2.17 2db5A11 GLN 22 HE21 -0.01 0.10 0.09 -0.04 6.97 7.11 2db5A11 GLN 22 HE22 -0.00 -0.14 0.06 -0.04 7.69 7.57 2db5A11 GLY 23 H -0.03 0.17 -0.10 -0.55 8.43 7.92 2db5A11 GLY 23 HA2 -0.03 -0.04 0.31 -0.51 4.01 3.75 2db5A11 GLY 23 HA3 -0.03 0.12 0.54 -0.51 4.01 4.13 2db5A11 ARG 24 H -0.02 0.31 -1.04 -0.55 8.46 7.15 2db5A11 ARG 24 HA -0.03 -0.01 0.31 -0.75 4.34 3.86 2db5A11 ARG 24 HB2 -0.03 0.03 -0.01 -0.04 1.90 1.85 2db5A11 ARG 24 HB3 -0.02 -0.02 -0.18 -0.04 1.80 1.54 2db5A11 ARG 24 HG2 -0.01 -0.10 -0.06 -0.04 1.67 1.46 2db5A11 ARG 24 HG3 -0.01 0.14 0.03 -0.04 1.67 1.79 2db5A11 ARG 24 HD2 0.01 -0.10 -0.17 -0.04 3.22 2.91 2db5A11 ARG 24 HD3 0.02 -0.09 -0.05 -0.04 3.22 3.06 2db5A11 GLN 25 H -0.03 0.34 0.17 -0.55 8.47 8.40 2db5A11 GLN 25 HA -0.05 0.02 0.55 -0.75 4.36 4.13 2db5A11 GLN 25 HB2 -0.03 -0.07 0.13 -0.04 2.15 2.15 2db5A11 GLN 25 HB3 -0.03 0.13 0.12 -0.04 2.02 2.20 2db5A11 GLN 25 HG2 -0.06 0.02 -0.35 -0.04 2.40 1.97 2db5A11 GLN 25 HG3 -0.05 -0.02 0.00 -0.04 2.39 2.29 2db5A11 GLN 25 HE21 -0.03 0.03 -0.04 -0.04 6.97 6.89 2db5A11 GLN 25 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 2db5A11 ILE 26 H -0.10 0.12 0.23 -0.55 8.25 7.96 2db5A11 ILE 26 HA -0.14 0.19 0.72 -0.75 4.18 4.19 2db5A11 ILE 26 HB -0.22 -0.06 0.05 -0.04 1.89 1.62 2db5A11 ILE 26 HG12 -0.10 0.00 -0.15 -0.04 1.49 1.20 2db5A11 ILE 26 HG13 -0.09 0.21 -0.00 -0.04 1.21 1.28 2db5A11 ILE 26 HG23 -0.26 -0.01 -0.18 -0.04 0.93 0.44 2db5A11 ILE 26 HD13 -0.10 -0.03 -0.12 -0.04 0.88 0.60 2db5A11 GLU 27 H -0.21 0.79 0.34 -0.55 8.60 8.98 2db5A11 GLU 27 HA -0.33 0.09 0.86 -0.75 4.29 4.16 2db5A11 GLU 27 HB2 -0.10 0.04 -0.00 -0.04 2.09 1.99 2db5A11 GLU 27 HB3 -0.08 0.02 -0.11 -0.04 1.99 1.78 2db5A11 GLU 27 HG2 -0.09 0.05 -0.42 -0.04 2.34 1.84 2db5A11 GLU 27 HG3 -0.05 -0.01 -0.12 -0.04 2.34 2.12 2db5A11 TYR 28 H -0.25 0.17 0.10 -0.55 8.29 7.76 2db5A11 TYR 28 HA -0.01 0.08 0.69 -0.75 4.56 4.56 2db5A11 TYR 28 HB2 -0.01 0.02 0.16 -0.04 3.06 3.18 2db5A11 TYR 28 HB3 -0.01 -0.02 -0.02 -0.04 2.98 2.89 2db5A11 TYR 28 HD2 -0.02 -0.00 -0.01 -0.04 7.15 7.08 2db5A11 TYR 28 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.73 2db5A11 ILE 29 H 0.03 0.73 0.48 -0.55 8.25 8.94 2db5A11 ILE 29 HA 0.02 0.08 0.75 -0.75 4.18 4.28 2db5A11 ILE 29 HB -0.04 -0.08 0.22 -0.04 1.89 1.96 2db5A11 ILE 29 HG12 -0.04 0.11 0.24 -0.04 1.49 1.75 2db5A11 ILE 29 HG13 -0.09 -0.08 0.06 -0.04 1.21 1.06 2db5A11 ILE 29 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.71 2db5A11 ILE 29 HD13 -0.05 -0.01 -0.00 -0.04 0.88 0.78 2db5A11 ASP 30 H 0.03 0.18 0.24 -0.55 8.40 8.30 2db5A11 ASP 30 HA 0.04 0.15 0.90 -0.75 4.63 4.96 2db5A11 ASP 30 HB2 0.03 -0.01 0.01 -0.04 2.71 2.70 2db5A11 ASP 30 HB3 0.03 -0.01 0.21 -0.04 2.70 2.88 2db5A11 ILE 31 H 0.05 0.76 0.33 -0.55 8.25 8.84 2db5A11 ILE 31 HA 0.05 0.15 0.94 -0.75 4.18 4.57 2db5A11 ILE 31 HB 0.11 0.06 0.06 -0.04 1.89 2.08 2db5A11 ILE 31 HG12 0.07 0.08 -0.14 -0.04 1.49 1.46 2db5A11 ILE 31 HG13 0.03 -0.09 -0.50 -0.04 1.21 0.61 2db5A11 ILE 31 HG23 0.12 -0.00 -0.25 -0.04 0.93 0.76 2db5A11 ILE 31 HD13 0.13 -0.01 -0.13 -0.04 0.88 0.83 2db5A11 GLU 32 H 0.04 0.18 0.06 -0.55 8.60 8.34 2db5A11 GLU 32 HA 0.03 0.15 0.80 -0.75 4.29 4.52 2db5A11 GLU 32 HB2 0.02 -0.03 0.02 -0.04 2.09 2.06 2db5A11 GLU 32 HB3 0.03 -0.04 0.14 -0.04 1.99 2.08 2db5A11 GLU 32 HG2 0.02 -0.08 -0.18 -0.04 2.34 2.06 2db5A11 GLU 32 HG3 0.02 0.23 -0.20 -0.04 2.34 2.34 2db5A11 ARG 33 H 0.03 0.45 0.13 -0.55 8.46 8.52 2db5A11 ARG 33 HA 0.02 -0.03 0.32 -0.75 4.34 3.91 2db5A11 ARG 33 HB2 0.02 -0.07 -0.39 -0.04 1.90 1.42 2db5A11 ARG 33 HB3 0.01 0.09 -0.08 -0.04 1.80 1.78 2db5A11 ARG 33 HG2 0.04 -0.12 -0.22 -0.04 1.67 1.32 2db5A11 ARG 33 HG3 0.02 0.05 -0.50 -0.04 1.67 1.20 2db5A11 ARG 33 HD2 0.00 -0.18 -0.03 -0.04 3.22 2.97 2db5A11 ARG 33 HD3 0.00 0.03 -0.07 -0.04 3.22 3.14 2db5A11 PRO 34 HA 0.01 0.05 0.41 -0.51 4.44 4.40 2db5A11 PRO 34 HB2 0.00 -0.13 0.07 -0.04 2.28 2.18 2db5A11 PRO 34 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 2db5A11 PRO 34 HG2 -0.00 0.20 0.02 -0.04 2.03 2.22 2db5A11 PRO 34 HG3 0.01 0.04 -0.02 -0.04 2.03 2.02 2db5A11 PRO 34 HD2 0.01 0.02 0.16 -0.04 3.68 3.83 2db5A11 PRO 34 HD3 0.02 0.25 0.18 -0.04 3.65 4.06 2db5A11 SER 35 H 0.00 0.08 0.15 -0.55 8.46 8.15 2db5A11 SER 35 HA 0.00 0.05 0.37 -0.75 4.49 4.16 2db5A11 SER 35 HB2 0.00 0.00 0.15 -0.04 3.95 4.06 2db5A11 SER 35 HB3 0.00 -0.07 0.12 -0.04 3.93 3.94 2db5A11 THR 36 H -0.00 -0.07 -0.40 -0.55 8.28 7.26 2db5A11 THR 36 HA -0.01 0.27 0.87 -0.75 4.39 4.77 2db5A11 THR 36 HB -0.01 -0.08 0.12 -0.04 4.32 4.32 2db5A11 THR 36 HG23 -0.00 -0.02 -0.17 -0.04 1.22 0.98 2db5A11 GLY 37 H -0.01 0.12 0.07 -0.55 8.43 8.07 2db5A11 GLY 37 HA2 -0.02 0.20 0.60 -0.51 4.01 4.28 2db5A11 GLY 37 HA3 -0.03 0.07 0.39 -0.51 4.01 3.93 2db5A11 GLY 38 H -0.02 0.43 0.08 -0.55 8.43 8.37 2db5A11 GLY 38 HA2 -0.04 0.16 0.77 -0.51 4.01 4.39 2db5A11 GLY 38 HA3 -0.02 0.02 0.27 -0.51 4.01 3.77 2db5A11 LEU 39 H -0.09 0.22 -0.06 -0.55 8.37 7.89 2db5A11 LEU 39 HA 0.02 0.10 0.29 -0.75 4.35 4.00 2db5A11 LEU 39 HB2 -0.56 -0.06 -0.01 -0.04 1.64 0.96 2db5A11 LEU 39 HB3 -0.11 0.06 0.01 -0.04 1.64 1.56 2db5A11 LEU 39 HG -0.21 -0.06 -0.02 -0.04 1.64 1.30 2db5A11 LEU 39 HD13 -0.43 0.03 -0.07 -0.04 0.93 0.42 2db5A11 LEU 39 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.80 2db5A11 GLY 40 H -0.08 0.04 -0.55 -0.55 8.43 7.29 2db5A11 GLY 40 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 2db5A11 GLY 40 HA3 0.06 0.03 0.69 -0.51 4.01 4.28 2db5A11 PHE 41 H -0.21 0.07 -0.21 -0.55 8.34 7.44 2db5A11 PHE 41 HA 0.02 0.21 0.69 -0.75 4.62 4.78 2db5A11 PHE 41 HB2 0.02 0.01 -0.12 -0.04 3.15 3.02 2db5A11 PHE 41 HB3 0.02 0.01 -0.38 -0.04 3.06 2.66 2db5A11 PHE 41 HD2 0.02 0.19 -0.35 -0.04 7.28 7.10 2db5A11 PHE 41 HE2 0.02 0.01 -0.17 -0.04 7.38 7.20 2db5A11 PHE 41 HZ 0.02 0.01 -0.13 -0.04 7.32 7.18 2db5A11 SER 42 H 0.14 0.37 0.14 -0.55 8.46 8.56 2db5A11 SER 42 HA -0.06 0.11 0.66 -0.75 4.49 4.44 2db5A11 SER 42 HB2 0.06 0.11 0.05 -0.04 3.95 4.13 2db5A11 SER 42 HB3 0.04 -0.04 0.05 -0.04 3.93 3.95 2db5A11 VAL 43 H 0.06 0.19 0.20 -0.55 8.24 8.14 2db5A11 VAL 43 HA 0.17 0.30 0.98 -0.75 4.13 4.82 2db5A11 VAL 43 HB 0.13 -0.00 -0.01 -0.04 2.12 2.19 2db5A11 VAL 43 HG13 0.31 0.03 -0.27 -0.04 0.97 1.00 2db5A11 VAL 43 HG23 0.07 -0.01 -0.03 -0.04 0.95 0.94 2db5A11 VAL 44 H 0.15 0.41 0.26 -0.55 8.24 8.52 2db5A11 VAL 44 HA 0.05 0.17 0.96 -0.75 4.13 4.56 2db5A11 VAL 44 HB 0.05 0.07 -0.04 -0.04 2.12 2.16 2db5A11 VAL 44 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 2db5A11 VAL 44 HG23 0.15 0.01 -0.06 -0.04 0.95 1.01 2db5A11 ALA 45 H -0.02 0.17 0.15 -0.55 8.40 8.16 2db5A11 ALA 45 HA 0.06 0.20 0.80 -0.75 4.34 4.65 2db5A11 ALA 45 HB3 -0.24 -0.01 0.02 -0.04 1.41 1.14 2db5A11 LEU 46 H 0.12 0.29 0.10 -0.55 8.37 8.33 2db5A11 LEU 46 HA 0.04 0.12 0.85 -0.75 4.35 4.61 2db5A11 LEU 46 HB2 0.26 0.04 0.12 -0.04 1.64 2.02 2db5A11 LEU 46 HB3 0.06 0.06 0.00 -0.04 1.64 1.72 2db5A11 LEU 46 HG 0.10 -0.12 -0.80 -0.04 1.64 0.77 2db5A11 LEU 46 HD13 -0.12 -0.00 -0.11 -0.04 0.93 0.67 2db5A11 LEU 46 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 2db5A11 ARG 47 H 0.03 0.14 0.09 -0.55 8.46 8.17 2db5A11 ARG 47 HA 0.05 0.08 0.63 -0.75 4.34 4.35 2db5A11 ARG 47 HB2 0.03 -0.08 0.16 -0.04 1.90 1.97 2db5A11 ARG 47 HB3 0.03 0.01 0.07 -0.04 1.80 1.87 2db5A11 ARG 47 HG2 0.04 -0.01 0.08 -0.04 1.67 1.75 2db5A11 ARG 47 HG3 0.03 -0.07 0.01 -0.04 1.67 1.61 2db5A11 ARG 47 HD2 0.03 0.24 -0.21 -0.04 3.22 3.25 2db5A11 ARG 47 HD3 0.03 -0.18 0.02 -0.04 3.22 3.04 2db5A11 SER 48 H 0.05 0.40 0.28 -0.55 8.46 8.65 2db5A11 SER 48 HA 0.06 0.07 0.53 -0.75 4.49 4.39 2db5A11 SER 48 HB2 0.05 0.02 -0.09 -0.04 3.95 3.89 2db5A11 SER 48 HB3 0.03 0.01 -0.05 -0.04 3.93 3.88 2db5A11 GLN 49 H 0.04 0.13 0.15 -0.55 8.47 8.24 2db5A11 GLN 49 HA 0.02 0.11 0.37 -0.75 4.36 4.11 2db5A11 GLN 49 HB2 0.02 -0.04 0.13 -0.04 2.15 2.22 2db5A11 GLN 49 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 2db5A11 GLN 49 HG2 0.01 0.02 0.01 -0.04 2.40 2.41 2db5A11 GLN 49 HG3 0.02 0.01 0.05 -0.04 2.39 2.43 2db5A11 GLN 49 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 2db5A11 GLN 49 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 2db5A11 ASN 50 H 0.02 0.00 -0.13 -0.55 8.53 7.88 2db5A11 ASN 50 HA 0.01 0.02 0.30 -0.75 4.76 4.34 2db5A11 ASN 50 HB2 0.02 -0.05 0.01 -0.04 2.88 2.83 2db5A11 ASN 50 HB3 0.01 0.02 -0.06 -0.04 2.79 2.72 2db5A11 ASN 50 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 2db5A11 ASN 50 HD22 0.01 0.09 0.01 -0.04 7.74 7.81 2db5A11 LEU 51 H 0.02 0.17 -0.21 -0.55 8.37 7.80 2db5A11 LEU 51 HA 0.01 0.16 0.38 -0.75 4.35 4.16 2db5A11 LEU 51 HB2 0.01 -0.10 0.15 -0.04 1.64 1.67 2db5A11 LEU 51 HB3 0.01 0.17 -0.27 -0.04 1.64 1.51 2db5A11 LEU 51 HG 0.01 -0.02 -0.14 -0.04 1.64 1.46 2db5A11 LEU 51 HD13 0.02 -0.04 -0.28 -0.04 0.93 0.59 2db5A11 LEU 51 HD23 0.01 0.00 -0.24 -0.04 0.89 0.63 2db5A11 GLY 52 H 0.01 0.12 0.09 -0.55 8.43 8.11 2db5A11 GLY 52 HA2 0.02 0.01 0.36 -0.51 4.01 3.90 2db5A11 GLY 52 HA3 0.02 0.00 0.39 -0.51 4.01 3.91 2db5A11 LYS 53 H 0.03 0.24 0.41 -0.55 8.42 8.55 2db5A11 LYS 53 HA 0.03 0.12 0.46 -0.75 4.32 4.17 2db5A11 LYS 53 HB2 0.02 0.13 0.02 -0.04 1.87 1.99 2db5A11 LYS 53 HB3 0.02 0.03 -0.39 -0.04 1.79 1.41 2db5A11 LYS 53 HG2 0.02 0.16 -0.08 -0.04 1.46 1.53 2db5A11 LYS 53 HG3 0.03 -0.08 -0.43 -0.04 1.46 0.93 2db5A11 LYS 53 HD2 0.02 -0.09 -0.11 -0.04 1.69 1.46 2db5A11 LYS 53 HD3 0.02 -0.09 -0.10 -0.04 1.68 1.46 2db5A11 LYS 53 HE2 0.01 0.03 -0.18 -0.04 2.99 2.81 2db5A11 LYS 53 HE3 0.01 0.17 -0.07 -0.04 2.99 3.05 2db5A11 VAL 54 H 0.04 0.42 0.19 -0.55 8.24 8.34 2db5A11 VAL 54 HA 0.06 0.09 0.92 -0.75 4.13 4.45 2db5A11 VAL 54 HB 0.11 0.04 -0.02 -0.04 2.12 2.20 2db5A11 VAL 54 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.83 2db5A11 VAL 54 HG23 0.12 -0.09 -0.17 -0.04 0.95 0.77 2db5A11 ASP 55 H 0.09 0.52 0.11 -0.55 8.40 8.57 2db5A11 ASP 55 HA -0.10 0.22 0.94 -0.75 4.63 4.93 2db5A11 ASP 55 HB2 0.32 0.10 0.19 -0.04 2.71 3.29 2db5A11 ASP 55 HB3 -0.20 0.01 -0.04 -0.04 2.70 2.43 2db5A11 ILE 56 H -0.17 0.30 0.12 -0.55 8.25 7.94 2db5A11 ILE 56 HA 0.04 0.33 0.83 -0.75 4.18 4.62 2db5A11 ILE 56 HB -0.05 0.05 0.14 -0.04 1.89 1.98 2db5A11 ILE 56 HG12 -0.01 0.06 -0.04 -0.04 1.49 1.46 2db5A11 ILE 56 HG13 0.03 0.03 -0.03 -0.04 1.21 1.20 2db5A11 ILE 56 HG23 0.07 0.01 -0.13 -0.04 0.93 0.84 2db5A11 ILE 56 HD13 0.11 0.02 -0.14 -0.04 0.88 0.83 2db5A11 PHE 57 H 0.22 0.37 0.32 -0.55 8.34 8.71 2db5A11 PHE 57 HA 0.01 0.29 0.74 -0.75 4.62 4.91 2db5A11 PHE 57 HB2 0.02 -0.05 -0.07 -0.04 3.15 3.01 2db5A11 PHE 57 HB3 0.01 -0.07 -0.19 -0.04 3.06 2.77 2db5A11 PHE 57 HD2 0.00 0.10 -0.22 -0.04 7.28 7.12 2db5A11 PHE 57 HE2 0.00 0.04 -0.05 -0.04 7.38 7.33 2db5A11 PHE 57 HZ 0.00 0.00 -0.07 -0.04 7.32 7.21 2db5A11 VAL 58 H 0.15 0.17 0.03 -0.55 8.24 8.04 2db5A11 VAL 58 HA 0.16 0.31 0.81 -0.75 4.13 4.66 2db5A11 VAL 58 HB -0.02 -0.19 0.23 -0.04 2.12 2.10 2db5A11 VAL 58 HG13 -0.12 0.03 -0.23 -0.04 0.97 0.61 2db5A11 VAL 58 HG23 -0.22 0.02 -0.04 -0.04 0.95 0.67 2db5A11 LYS 59 H 0.17 0.70 0.12 -0.55 8.42 8.85 2db5A11 LYS 59 HA 0.06 0.09 0.90 -0.75 4.32 4.62 2db5A11 LYS 59 HB2 0.08 0.01 -0.21 -0.04 1.87 1.70 2db5A11 LYS 59 HB3 0.05 -0.01 -0.03 -0.04 1.79 1.76 2db5A11 LYS 59 HG2 0.11 -0.09 -0.74 -0.04 1.46 0.70 2db5A11 LYS 59 HG3 0.06 0.00 -0.20 -0.04 1.46 1.28 2db5A11 LYS 59 HD2 0.00 0.03 -0.08 -0.04 1.69 1.60 2db5A11 LYS 59 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 2db5A11 LYS 59 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.88 2db5A11 LYS 59 HE3 -0.01 -0.02 -0.17 -0.04 2.99 2.75 2db5A11 ASP 60 H 0.05 0.15 0.10 -0.55 8.40 8.15 2db5A11 ASP 60 HA 0.04 0.07 0.28 -0.75 4.63 4.27 2db5A11 ASP 60 HB2 0.06 0.09 -0.32 -0.04 2.71 2.50 2db5A11 ASP 60 HB3 0.04 0.01 0.23 -0.04 2.70 2.95 2db5A11 VAL 61 H 0.05 0.01 -0.15 -0.55 8.24 7.61 2db5A11 VAL 61 HA 0.12 0.11 0.41 -0.75 4.13 4.02 2db5A11 VAL 61 HB 0.03 -0.05 0.06 -0.04 2.12 2.12 2db5A11 VAL 61 HG13 0.03 0.05 -0.29 -0.04 0.97 0.72 2db5A11 VAL 61 HG23 0.03 -0.00 -0.29 -0.04 0.95 0.64 2db5A11 GLN 62 H 0.09 0.55 0.40 -0.55 8.47 8.97 2db5A11 GLN 62 HA 0.04 0.06 0.44 -0.75 4.36 4.14 2db5A11 GLN 62 HB2 0.05 0.15 0.31 -0.04 2.15 2.63 2db5A11 GLN 62 HB3 0.03 -0.14 0.01 -0.04 2.02 1.88 2db5A11 GLN 62 HG2 0.03 -0.03 0.01 -0.04 2.40 2.36 2db5A11 GLN 62 HG3 0.04 0.15 0.07 -0.04 2.39 2.62 2db5A11 GLN 62 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 2db5A11 GLN 62 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2db5A11 PRO 63 HA 0.02 0.12 0.40 -0.51 4.44 4.47 2db5A11 PRO 63 HB2 0.01 0.02 0.07 -0.04 2.28 2.35 2db5A11 PRO 63 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 2db5A11 PRO 63 HG2 0.02 0.00 0.02 -0.04 2.03 2.03 2db5A11 PRO 63 HG3 0.01 0.03 0.08 -0.04 2.03 2.12 2db5A11 PRO 63 HD2 0.02 0.01 0.23 -0.04 3.68 3.90 2db5A11 PRO 63 HD3 0.02 0.38 0.32 -0.04 3.65 4.34 2db5A11 GLY 64 H 0.02 0.03 -0.64 -0.55 8.43 7.30 2db5A11 GLY 64 HA2 0.02 0.25 0.88 -0.51 4.01 4.65 2db5A11 GLY 64 HA3 0.02 -0.01 0.31 -0.51 4.01 3.82 2db5A11 SER 65 H 0.03 0.30 -0.18 -0.55 8.46 8.07 2db5A11 SER 65 HA 0.03 0.22 0.82 -0.75 4.49 4.80 2db5A11 SER 65 HB2 0.06 0.09 0.15 -0.04 3.95 4.21 2db5A11 SER 65 HB3 0.04 0.03 0.20 -0.04 3.93 4.15 2db5A11 VAL 66 H 0.04 0.25 0.16 -0.55 8.24 8.13 2db5A11 VAL 66 HA 0.03 0.04 0.38 -0.75 4.13 3.83 2db5A11 VAL 66 HB 0.03 -0.01 0.15 -0.04 2.12 2.25 2db5A11 VAL 66 HG13 0.06 -0.00 -0.01 -0.04 0.97 0.97 2db5A11 VAL 66 HG23 0.04 0.01 0.06 -0.04 0.95 1.01 2db5A11 ALA 67 H 0.09 0.14 -0.28 -0.55 8.40 7.80 2db5A11 ALA 67 HA 0.10 0.01 0.29 -0.75 4.34 4.00 2db5A11 ALA 67 HB3 0.20 0.05 -0.10 -0.04 1.41 1.52 2db5A11 ASP 68 H 0.05 0.25 -0.33 -0.55 8.40 7.82 2db5A11 ASP 68 HA 0.02 0.08 0.51 -0.75 4.63 4.48 2db5A11 ASP 68 HB2 0.03 -0.04 0.06 -0.04 2.71 2.71 2db5A11 ASP 68 HB3 0.03 -0.02 0.09 -0.04 2.70 2.76 2db5A11 ARG 69 H 0.03 0.30 0.03 -0.55 8.46 8.26 2db5A11 ARG 69 HA 0.01 0.01 0.35 -0.75 4.34 3.96 2db5A11 ARG 69 HB2 0.02 -0.04 0.07 -0.04 1.90 1.90 2db5A11 ARG 69 HB3 0.02 -0.03 0.05 -0.04 1.80 1.80 2db5A11 ARG 69 HG2 0.03 0.13 0.08 -0.04 1.67 1.87 2db5A11 ARG 69 HG3 0.02 0.00 -0.34 -0.04 1.67 1.31 2db5A11 ARG 69 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.09 2db5A11 ARG 69 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.16 2db5A11 ASP 70 H 0.03 0.25 -0.69 -0.55 8.40 7.44 2db5A11 ASP 70 HA 0.02 -0.08 0.30 -0.75 4.63 4.12 2db5A11 ASP 70 HB2 0.03 0.18 0.27 -0.04 2.71 3.14 2db5A11 ASP 70 HB3 0.04 0.18 0.12 -0.04 2.70 2.99 2db5A11 GLN 71 H 0.02 0.18 0.20 -0.55 8.47 8.31 2db5A11 GLN 71 HA 0.01 0.04 0.43 -0.75 4.36 4.08 2db5A11 GLN 71 HB2 0.02 -0.03 0.28 -0.04 2.15 2.38 2db5A11 GLN 71 HB3 0.01 -0.10 0.26 -0.04 2.02 2.15 2db5A11 GLN 71 HG2 0.02 0.02 -0.03 -0.04 2.40 2.37 2db5A11 GLN 71 HG3 0.02 0.01 0.09 -0.04 2.39 2.47 2db5A11 GLN 71 HE21 0.04 -0.00 0.03 -0.04 6.97 7.00 2db5A11 GLN 71 HE22 0.05 -0.04 0.06 -0.04 7.69 7.72 2db5A11 ARG 72 H -0.00 0.05 -0.07 -0.55 8.46 7.88 2db5A11 ARG 72 HA -0.01 0.17 0.37 -0.75 4.34 4.12 2db5A11 ARG 72 HB2 -0.01 -0.04 0.01 -0.04 1.90 1.82 2db5A11 ARG 72 HB3 -0.00 0.22 -0.20 -0.04 1.80 1.78 2db5A11 ARG 72 HG2 -0.00 -0.00 -0.11 -0.04 1.67 1.51 2db5A11 ARG 72 HG3 -0.01 -0.08 0.01 -0.04 1.67 1.55 2db5A11 ARG 72 HD2 -0.03 -0.04 -0.14 -0.04 3.22 2.98 2db5A11 ARG 72 HD3 -0.03 0.00 -0.60 -0.04 3.22 2.55 2db5A11 LEU 73 H -0.02 0.30 0.02 -0.55 8.37 8.11 2db5A11 LEU 73 HA -0.07 0.09 0.78 -0.75 4.35 4.39 2db5A11 LEU 73 HB2 -0.08 0.04 -0.24 -0.04 1.64 1.33 2db5A11 LEU 73 HB3 -0.08 -0.00 -0.03 -0.04 1.64 1.48 2db5A11 LEU 73 HG -0.18 0.00 0.01 -0.04 1.64 1.44 2db5A11 LEU 73 HD13 -0.43 -0.01 -0.13 -0.04 0.93 0.33 2db5A11 LEU 73 HD23 -0.21 -0.01 -0.28 -0.04 0.89 0.35 2db5A11 LYS 74 H -0.05 0.15 0.04 -0.55 8.42 8.01 2db5A11 LYS 74 HA -0.02 0.15 0.78 -0.75 4.32 4.48 2db5A11 LYS 74 HB2 -0.02 0.04 -0.01 -0.04 1.87 1.84 2db5A11 LYS 74 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 2db5A11 LYS 74 HG2 -0.02 -0.09 -0.20 -0.04 1.46 1.12 2db5A11 LYS 74 HG3 -0.01 0.04 -0.06 -0.04 1.46 1.38 2db5A11 LYS 74 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 2db5A11 LYS 74 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.56 2db5A11 LYS 74 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.96 2db5A11 LYS 74 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2db5A11 GLU 75 H -0.00 0.10 0.13 -0.55 8.60 8.28 2db5A11 GLU 75 HA 0.01 0.09 0.44 -0.75 4.29 4.08 2db5A11 GLU 75 HB2 0.01 0.02 0.15 -0.04 2.09 2.22 2db5A11 GLU 75 HB3 0.01 0.04 0.02 -0.04 1.99 2.01 2db5A11 GLU 75 HG2 0.03 0.05 0.25 -0.04 2.34 2.62 2db5A11 GLU 75 HG3 0.03 -0.14 0.07 -0.04 2.34 2.26 2db5A11 ASN 76 H 0.05 0.61 0.33 -0.55 8.53 8.97 2db5A11 ASN 76 HA 0.09 -0.03 0.30 -0.75 4.76 4.36 2db5A11 ASN 76 HB2 0.01 0.17 -0.33 -0.04 2.88 2.69 2db5A11 ASN 76 HB3 0.02 -0.00 0.26 -0.04 2.79 3.03 2db5A11 ASN 76 HD21 -0.01 0.00 -0.16 -0.04 7.03 6.82 2db5A11 ASN 76 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.62 2db5A11 ASP 77 H 0.06 0.11 -0.10 -0.55 8.40 7.91 2db5A11 ASP 77 HA 0.05 0.26 0.74 -0.75 4.63 4.93 2db5A11 ASP 77 HB2 -0.05 0.02 0.15 -0.04 2.71 2.79 2db5A11 ASP 77 HB3 -0.06 -0.06 -0.05 -0.04 2.70 2.49 2db5A11 GLN 78 H 0.07 0.34 0.23 -0.55 8.47 8.57 2db5A11 GLN 78 HA -0.52 0.21 0.62 -0.75 4.36 3.91 2db5A11 GLN 78 HB2 -0.10 0.02 0.09 -0.04 2.15 2.12 2db5A11 GLN 78 HB3 -0.16 -0.05 0.14 -0.04 2.02 1.91 2db5A11 GLN 78 HG2 -0.63 0.14 -0.16 -0.04 2.40 1.71 2db5A11 GLN 78 HG3 -2.05 -0.07 -0.19 -0.04 2.39 0.05 2db5A11 GLN 78 HE21 -0.22 0.01 -0.08 -0.04 6.97 6.64 2db5A11 GLN 78 HE22 -0.09 0.03 -0.06 -0.04 7.69 7.53 2db5A11 ILE 79 H -0.19 0.62 0.34 -0.55 8.25 8.46 2db5A11 ILE 79 HA -0.07 0.01 0.42 -0.75 4.18 3.79 2db5A11 ILE 79 HB -0.03 -0.03 0.08 -0.04 1.89 1.86 2db5A11 ILE 79 HG12 -0.06 -0.02 -0.16 -0.04 1.49 1.21 2db5A11 ILE 79 HG13 -0.04 0.10 -0.07 -0.04 1.21 1.15 2db5A11 ILE 79 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.62 2db5A11 ILE 79 HD13 0.09 -0.01 -0.16 -0.04 0.88 0.76 2db5A11 LEU 80 H -0.05 0.65 0.50 -0.55 8.37 8.93 2db5A11 LEU 80 HA -0.04 0.07 0.53 -0.75 4.35 4.15 2db5A11 LEU 80 HB2 -0.01 0.01 0.17 -0.04 1.64 1.78 2db5A11 LEU 80 HB3 0.00 -0.12 0.03 -0.04 1.64 1.51 2db5A11 LEU 80 HG -0.06 0.12 0.07 -0.04 1.64 1.73 2db5A11 LEU 80 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 2db5A11 LEU 80 HD23 -0.06 0.00 -0.21 -0.04 0.89 0.58 2db5A11 ALA 81 H 0.04 0.35 0.23 -0.55 8.40 8.47 2db5A11 ALA 81 HA 0.08 0.34 0.88 -0.75 4.34 4.88 2db5A11 ALA 81 HB3 0.26 -0.06 -0.25 -0.04 1.41 1.32 2db5A11 ILE 82 H 0.04 0.80 0.18 -0.55 8.25 8.73 2db5A11 ILE 82 HA 0.06 0.18 1.08 -0.75 4.18 4.75 2db5A11 ILE 82 HB 0.03 0.02 0.11 -0.04 1.89 2.01 2db5A11 ILE 82 HG12 0.06 0.01 -0.16 -0.04 1.49 1.36 2db5A11 ILE 82 HG13 0.04 -0.09 -0.51 -0.04 1.21 0.60 2db5A11 ILE 82 HG23 0.06 0.03 -0.13 -0.04 0.93 0.84 2db5A11 ILE 82 HD13 0.06 0.01 -0.09 -0.04 0.88 0.81 2db5A11 ASN 83 H 0.06 0.70 0.26 -0.55 8.53 9.01 2db5A11 ASN 83 HA 0.05 -0.03 0.39 -0.75 4.76 4.41 2db5A11 ASN 83 HB2 0.02 0.17 -0.27 -0.04 2.88 2.76 2db5A11 ASN 83 HB3 0.02 -0.00 0.30 -0.04 2.79 3.06 2db5A11 ASN 83 HD21 0.02 0.17 0.17 -0.04 7.03 7.35 2db5A11 ASN 83 HD22 0.02 -0.02 0.12 -0.04 7.74 7.81 2db5A11 HIS 84 H 0.08 0.02 -0.19 -0.55 8.41 7.78 2db5A11 HIS 84 HA -0.17 -0.06 0.19 -0.75 4.63 3.84 2db5A11 HIS 84 HB2 -0.05 -0.06 -0.28 -0.04 3.26 2.83 2db5A11 HIS 84 HB3 -0.14 0.21 0.30 -0.04 3.20 3.53 2db5A11 HIS 84 HD2 -0.02 0.03 -0.01 -0.04 6.97 6.92 2db5A11 HIS 84 HE1 0.24 -0.08 -0.01 -0.04 7.75 7.85 2db5A11 THR 85 H -0.02 -0.08 -0.36 -0.55 8.28 7.27 2db5A11 THR 85 HA -0.22 0.11 0.59 -0.75 4.39 4.12 2db5A11 THR 85 HB -0.03 0.20 -0.02 -0.04 4.32 4.43 2db5A11 THR 85 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 2db5A11 PRO 86 HA 0.13 0.20 0.57 -0.51 4.44 4.83 2db5A11 PRO 86 HB2 0.10 -0.07 -0.00 -0.04 2.28 2.27 2db5A11 PRO 86 HB3 0.27 0.03 0.04 -0.04 2.02 2.31 2db5A11 PRO 86 HG2 0.06 0.03 0.10 -0.04 2.03 2.18 2db5A11 PRO 86 HG3 0.23 -0.01 0.06 -0.04 2.03 2.27 2db5A11 PRO 86 HD2 -0.10 0.17 0.20 -0.04 3.68 3.91 2db5A11 PRO 86 HD3 -0.21 0.08 0.05 -0.04 3.65 3.52 2db5A11 LEU 87 H 0.04 0.77 0.38 -0.55 8.37 9.01 2db5A11 LEU 87 HA 0.01 0.08 0.69 -0.75 4.35 4.38 2db5A11 LEU 87 HB2 -0.01 0.05 0.20 -0.04 1.64 1.85 2db5A11 LEU 87 HB3 0.01 -0.01 0.14 -0.04 1.64 1.73 2db5A11 LEU 87 HG 0.02 0.06 -0.09 -0.04 1.64 1.59 2db5A11 LEU 87 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.78 2db5A11 LEU 87 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 2db5A11 ASP 88 H 0.03 -0.02 -0.69 -0.55 8.40 7.18 2db5A11 ASP 88 HA 0.02 0.10 0.30 -0.75 4.63 4.29 2db5A11 ASP 88 HB2 0.02 -0.12 0.14 -0.04 2.71 2.71 2db5A11 ASP 88 HB3 0.04 0.03 0.05 -0.04 2.70 2.77 2db5A11 GLN 89 H 0.02 0.06 0.10 -0.55 8.47 8.10 2db5A11 GLN 89 HA 0.01 0.16 0.47 -0.75 4.36 4.25 2db5A11 GLN 89 HB2 0.01 0.10 0.05 -0.04 2.15 2.27 2db5A11 GLN 89 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 2db5A11 GLN 89 HG2 0.01 0.01 0.00 -0.04 2.40 2.38 2db5A11 GLN 89 HG3 0.01 -0.22 0.07 -0.04 2.39 2.21 2db5A11 GLN 89 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 2db5A11 GLN 89 HE22 0.01 0.03 -0.03 -0.04 7.69 7.65 2db5A11 ASN 90 H 0.01 -0.07 -0.37 -0.55 8.53 7.56 2db5A11 ASN 90 HA 0.00 -0.00 0.30 -0.75 4.76 4.30 2db5A11 ASN 90 HB2 0.01 -0.04 0.00 -0.04 2.88 2.81 2db5A11 ASN 90 HB3 -0.00 0.02 -0.04 -0.04 2.79 2.73 2db5A11 ASN 90 HD21 0.01 0.01 -0.00 -0.04 7.03 7.00 2db5A11 ASN 90 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.66 2db5A11 ILE 91 H 0.00 0.10 -0.29 -0.55 8.25 7.52 2db5A11 ILE 91 HA -0.01 -0.02 0.73 -0.75 4.18 4.13 2db5A11 ILE 91 HB 0.00 0.06 0.13 -0.04 1.89 2.04 2db5A11 ILE 91 HG12 -0.02 -0.07 -0.00 -0.04 1.49 1.35 2db5A11 ILE 91 HG13 -0.01 -0.05 -0.08 -0.04 1.21 1.03 2db5A11 ILE 91 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.71 2db5A11 ILE 91 HD13 -0.02 0.02 -0.10 -0.04 0.88 0.74 2db5A11 SER 92 H -0.03 -0.01 0.15 -0.55 8.46 8.02 2db5A11 SER 92 HA 0.01 0.28 0.74 -0.75 4.49 4.77 2db5A11 SER 92 HB2 -0.08 -0.10 0.11 -0.04 3.95 3.84 2db5A11 SER 92 HB3 -0.03 -0.21 0.18 -0.04 3.93 3.83 2db5A11 HIS 93 H 0.09 0.15 0.10 -0.55 8.41 8.20 2db5A11 HIS 93 HA 0.01 0.18 0.32 -0.75 4.63 4.38 2db5A11 HIS 93 HB2 0.03 0.05 -0.03 -0.04 3.26 3.27 2db5A11 HIS 93 HB3 0.02 -0.01 0.07 -0.04 3.20 3.24 2db5A11 HIS 93 HD2 0.02 0.03 0.03 -0.04 6.97 7.00 2db5A11 HIS 93 HE1 0.01 0.05 -0.04 -0.04 7.75 7.73 2db5A11 GLN 94 H -1.00 0.07 -0.11 -0.55 8.47 6.88 2db5A11 GLN 94 HA -0.25 0.10 0.33 -0.75 4.36 3.78 2db5A11 GLN 94 HB2 -0.25 -0.10 0.10 -0.04 2.15 1.86 2db5A11 GLN 94 HB3 -0.17 0.08 0.00 -0.04 2.02 1.89 2db5A11 GLN 94 HG2 -0.29 0.06 0.03 -0.04 2.40 2.16 2db5A11 GLN 94 HG3 -1.31 -0.10 0.08 -0.04 2.39 1.02 2db5A11 GLN 94 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 2db5A11 GLN 94 HE22 -0.02 0.04 0.01 -0.04 7.69 7.67 2db5A11 GLN 95 H -0.13 0.06 -0.15 -0.55 8.47 7.70 2db5A11 GLN 95 HA -0.05 0.03 0.31 -0.75 4.36 3.90 2db5A11 GLN 95 HB2 -0.04 0.02 0.08 -0.04 2.15 2.16 2db5A11 GLN 95 HB3 -0.03 0.09 -0.05 -0.04 2.02 1.99 2db5A11 GLN 95 HG2 -0.03 0.08 0.04 -0.04 2.40 2.45 2db5A11 GLN 95 HG3 -0.04 0.01 0.06 -0.04 2.39 2.37 2db5A11 GLN 95 HE21 -0.03 0.11 0.09 -0.04 6.97 7.11 2db5A11 GLN 95 HE22 -0.04 0.05 0.09 -0.04 7.69 7.76 2db5A11 ALA 96 H -0.02 0.35 -0.44 -0.55 8.40 7.74 2db5A11 ALA 96 HA 0.01 0.01 0.29 -0.75 4.34 3.90 2db5A11 ALA 96 HB3 0.03 0.06 0.04 -0.04 1.41 1.50 2db5A11 ILE 97 H 0.02 0.52 -0.12 -0.55 8.25 8.12 2db5A11 ILE 97 HA 0.03 -0.00 0.38 -0.75 4.18 3.83 2db5A11 ILE 97 HB 0.02 0.07 0.15 -0.04 1.89 2.08 2db5A11 ILE 97 HG12 0.09 -0.05 -0.02 -0.04 1.49 1.47 2db5A11 ILE 97 HG13 0.12 0.32 0.07 -0.04 1.21 1.67 2db5A11 ILE 97 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.81 2db5A11 ILE 97 HD13 0.15 -0.04 -0.06 -0.04 0.88 0.90 2db5A11 ALA 98 H -0.01 0.45 -0.12 -0.55 8.40 8.17 2db5A11 ALA 98 HA -0.01 -0.01 0.31 -0.75 4.34 3.87 2db5A11 ALA 98 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 2db5A11 LEU 99 H -0.00 0.54 -0.12 -0.55 8.37 8.24 2db5A11 LEU 99 HA 0.00 -0.04 0.33 -0.75 4.35 3.88 2db5A11 LEU 99 HB2 0.02 0.16 0.04 -0.04 1.64 1.82 2db5A11 LEU 99 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 2db5A11 LEU 99 HG -0.00 0.23 0.01 -0.04 1.64 1.84 2db5A11 LEU 99 HD13 0.01 0.02 -0.03 -0.04 0.93 0.88 2db5A11 LEU 99 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.81 2db5A11 LEU 100 H 0.01 0.36 -0.63 -0.55 8.37 7.57 2db5A11 LEU 100 HA 0.02 0.06 0.54 -0.75 4.35 4.22 2db5A11 LEU 100 HB2 -0.03 0.10 0.22 -0.04 1.64 1.89 2db5A11 LEU 100 HB3 -0.06 -0.08 -0.00 -0.04 1.64 1.45 2db5A11 LEU 100 HG 0.05 0.15 0.01 -0.04 1.64 1.81 2db5A11 LEU 100 HD13 0.07 -0.03 -0.08 -0.04 0.93 0.85 2db5A11 LEU 100 HD23 0.19 -0.02 -0.10 -0.04 0.89 0.92 2db5A11 GLN 101 H -0.02 0.52 0.17 -0.55 8.47 8.59 2db5A11 GLN 101 HA -0.04 -0.04 0.35 -0.75 4.36 3.88 2db5A11 GLN 101 HB2 -0.02 0.00 0.04 -0.04 2.15 2.13 2db5A11 GLN 101 HB3 -0.02 -0.05 0.11 -0.04 2.02 2.01 2db5A11 GLN 101 HG2 -0.05 -0.04 0.03 -0.04 2.40 2.31 2db5A11 GLN 101 HG3 -0.03 0.12 0.01 -0.04 2.39 2.45 2db5A11 GLN 101 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.89 2db5A11 GLN 101 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.59 2db5A11 GLN 102 H -0.01 0.28 -0.94 -0.55 8.47 7.25 2db5A11 GLN 102 HA -0.01 0.07 0.78 -0.75 4.36 4.45 2db5A11 GLN 102 HB2 -0.01 0.01 -0.05 -0.04 2.15 2.07 2db5A11 GLN 102 HB3 -0.01 -0.08 -0.09 -0.04 2.02 1.80 2db5A11 GLN 102 HG2 -0.01 -0.02 -0.11 -0.04 2.40 2.22 2db5A11 GLN 102 HG3 -0.01 0.02 -0.17 -0.04 2.39 2.19 2db5A11 GLN 102 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.81 2db5A11 GLN 102 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 2db5A11 THR 103 H 0.00 0.36 0.08 -0.55 8.28 8.17 2db5A11 THR 103 HA 0.01 -0.15 0.40 -0.75 4.39 3.89 2db5A11 THR 103 HB 0.02 0.09 0.27 -0.04 4.32 4.67 2db5A11 THR 103 HG23 0.03 -0.08 -0.08 -0.04 1.22 1.05 2db5A11 THR 104 H 0.01 0.04 0.22 -0.55 8.28 7.99 2db5A11 THR 104 HA 0.01 0.26 0.81 -0.75 4.39 4.72 2db5A11 THR 104 HB 0.00 -0.09 0.08 -0.04 4.32 4.27 2db5A11 THR 104 HG23 -0.00 0.11 -0.08 -0.04 1.22 1.21 2db5A11 GLY 105 H 0.01 0.26 0.07 -0.55 8.43 8.22 2db5A11 GLY 105 HA2 0.01 0.10 0.40 -0.51 4.01 4.01 2db5A11 GLY 105 HA3 0.01 -0.03 0.43 -0.51 4.01 3.91 2db5A11 SER 106 H 0.01 0.22 0.41 -0.55 8.46 8.56 2db5A11 SER 106 HA 0.02 0.12 0.93 -0.75 4.49 4.81 2db5A11 SER 106 HB2 0.02 -0.03 -0.02 -0.04 3.95 3.88 2db5A11 SER 106 HB3 0.02 -0.02 0.03 -0.04 3.93 3.92 2db5A11 LEU 107 H 0.04 0.65 0.28 -0.55 8.37 8.79 2db5A11 LEU 107 HA 0.04 0.15 0.96 -0.75 4.35 4.74 2db5A11 LEU 107 HB2 0.05 0.09 -0.20 -0.04 1.64 1.54 2db5A11 LEU 107 HB3 0.07 0.07 0.09 -0.04 1.64 1.83 2db5A11 LEU 107 HG 0.11 -0.07 -0.35 -0.04 1.64 1.28 2db5A11 LEU 107 HD13 0.07 0.01 -0.09 -0.04 0.93 0.88 2db5A11 LEU 107 HD23 0.16 -0.00 -0.11 -0.04 0.89 0.90 2db5A11 ARG 108 H 0.05 0.19 0.12 -0.55 8.46 8.27 2db5A11 ARG 108 HA 0.05 0.27 0.93 -0.75 4.34 4.85 2db5A11 ARG 108 HB2 0.04 0.04 0.03 -0.04 1.90 1.96 2db5A11 ARG 108 HB3 0.05 -0.18 0.10 -0.04 1.80 1.74 2db5A11 ARG 108 HG2 0.08 0.06 -0.13 -0.04 1.67 1.64 2db5A11 ARG 108 HG3 0.03 0.03 -0.09 -0.04 1.67 1.61 2db5A11 ARG 108 HD2 0.05 -0.14 -0.10 -0.04 3.22 2.99 2db5A11 ARG 108 HD3 0.06 0.01 -0.12 -0.04 3.22 3.12 2db5A11 LEU 109 H 0.05 0.79 0.34 -0.55 8.37 9.01 2db5A11 LEU 109 HA 0.06 0.16 1.09 -0.75 4.35 4.91 2db5A11 LEU 109 HB2 -0.02 0.02 0.13 -0.04 1.64 1.73 2db5A11 LEU 109 HB3 0.01 0.01 -0.01 -0.04 1.64 1.60 2db5A11 LEU 109 HG 0.08 -0.00 -0.45 -0.04 1.64 1.23 2db5A11 LEU 109 HD13 0.14 0.00 -0.13 -0.04 0.93 0.90 2db5A11 LEU 109 HD23 0.10 0.01 -0.09 -0.04 0.89 0.88 2db5A11 ILE 110 H 0.06 0.71 0.28 -0.55 8.25 8.75 2db5A11 ILE 110 HA -0.01 0.23 0.95 -0.75 4.18 4.60 2db5A11 ILE 110 HB 0.07 -0.17 0.26 -0.04 1.89 2.00 2db5A11 ILE 110 HG12 0.26 0.05 -0.12 -0.04 1.49 1.64 2db5A11 ILE 110 HG13 0.16 -0.06 -0.16 -0.04 1.21 1.11 2db5A11 ILE 110 HG23 -0.09 0.02 -0.18 -0.04 0.93 0.64 2db5A11 ILE 110 HD13 0.26 -0.02 -0.10 -0.04 0.88 0.99 2db5A11 VAL 111 H -0.07 0.51 0.34 -0.55 8.24 8.46 2db5A11 VAL 111 HA -0.07 0.24 0.97 -0.75 4.13 4.51 2db5A11 VAL 111 HB -0.06 -0.01 -0.17 -0.04 2.12 1.84 2db5A11 VAL 111 HG13 -0.09 -0.02 -0.32 -0.04 0.97 0.50 2db5A11 VAL 111 HG23 -0.08 0.04 -0.01 -0.04 0.95 0.87 2db5A11 ALA 112 H -0.06 0.39 0.24 -0.55 8.40 8.43 2db5A11 ALA 112 HA -0.07 0.24 0.93 -0.75 4.34 4.68 2db5A11 ALA 112 HB3 -0.05 0.01 -0.07 -0.04 1.41 1.26 2db5A11 ARG 113 H -0.04 0.60 0.15 -0.55 8.46 8.62 2db5A11 ARG 113 HA 0.00 0.11 0.81 -0.75 4.34 4.51 2db5A11 ARG 113 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.89 2db5A11 ARG 113 HB3 -0.03 -0.03 -0.24 -0.04 1.80 1.47 2db5A11 ARG 113 HG2 -0.04 0.14 0.04 -0.04 1.67 1.77 2db5A11 ARG 113 HG3 -0.02 0.21 -0.25 -0.04 1.67 1.58 2db5A11 ARG 113 HD2 -0.03 -0.03 -0.09 -0.04 3.22 3.03 2db5A11 ARG 113 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.06 2db5A11 GLU 114 H 0.00 0.10 0.15 -0.55 8.60 8.31 2db5A11 GLU 114 HA -0.00 0.04 0.42 -0.75 4.29 3.98 2db5A11 GLU 114 HB2 0.00 -0.04 0.17 -0.04 2.09 2.18 2db5A11 GLU 114 HB3 0.00 -0.00 0.11 -0.04 1.99 2.06 2db5A11 GLU 114 HG2 0.00 0.21 -0.04 -0.04 2.34 2.47 2db5A11 GLU 114 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.34 2db5A11 PRO 115 HA -0.01 0.07 0.50 -0.51 4.44 4.48 2db5A11 PRO 115 HB2 -0.02 0.08 0.08 -0.04 2.28 2.38 2db5A11 PRO 115 HB3 -0.02 0.07 0.14 -0.04 2.02 2.17 2db5A11 PRO 115 HG2 -0.03 0.02 -0.05 -0.04 2.03 1.92 2db5A11 PRO 115 HG3 -0.04 0.07 -0.01 -0.04 2.03 2.01 2db5A11 PRO 115 HD2 -0.01 0.06 0.21 -0.04 3.68 3.89 2db5A11 PRO 115 HD3 -0.02 0.10 0.20 -0.04 3.65 3.89 2db5A11 VAL 116 H 0.01 0.12 0.19 -0.55 8.24 8.02 2db5A11 VAL 116 HA 0.04 0.21 0.92 -0.75 4.13 4.54 2db5A11 VAL 116 HB 0.01 0.04 0.02 -0.04 2.12 2.15 2db5A11 VAL 116 HG13 0.03 -0.02 0.02 -0.04 0.97 0.96 2db5A11 VAL 116 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 2db5A11 HIS 117 H 0.08 0.29 0.18 -0.55 8.41 8.42 2db5A11 HIS 117 HA -0.00 0.07 0.55 -0.75 4.63 4.50 2db5A11 HIS 117 HB2 -0.01 0.04 -0.40 -0.04 3.26 2.86 2db5A11 HIS 117 HB3 -0.00 0.04 -0.13 -0.04 3.20 3.07 2db5A11 HIS 117 HD2 -0.00 0.04 0.00 -0.04 6.97 6.96 2db5A11 HIS 117 HE1 -0.00 -0.02 0.05 -0.04 7.75 7.73 2db5A11 THR 118 H -0.71 0.12 0.14 -0.55 8.28 7.28 2db5A11 THR 118 HA -0.09 0.11 0.63 -0.75 4.39 4.29 2db5A11 THR 118 HB -0.16 0.01 0.08 -0.04 4.32 4.20 2db5A11 THR 118 HG23 -0.33 0.00 0.02 -0.04 1.22 0.87 2db5A11 LYS 119 H -0.05 0.22 0.17 -0.55 8.42 8.21 2db5A11 LYS 119 HA -0.02 0.10 0.68 -0.75 4.32 4.32 2db5A11 LYS 119 HB2 -0.00 0.01 -0.01 -0.04 1.87 1.83 2db5A11 LYS 119 HB3 -0.00 -0.02 -0.09 -0.04 1.79 1.64 2db5A11 LYS 119 HG2 0.03 0.19 -0.50 -0.04 1.46 1.13 2db5A11 LYS 119 HG3 0.03 -0.01 -0.14 -0.04 1.46 1.30 2db5A11 LYS 119 HD2 0.01 -0.05 0.09 -0.04 1.69 1.70 2db5A11 LYS 119 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2db5A11 LYS 119 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.86 2db5A11 LYS 119 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 2db5A11 SER 120 H -0.01 0.21 0.05 -0.55 8.46 8.17 2db5A11 SER 120 HA -0.01 0.19 0.97 -0.75 4.49 4.88 2db5A11 SER 120 HB2 -0.02 0.00 -0.08 -0.04 3.95 3.81 2db5A11 SER 120 HB3 -0.01 -0.00 0.14 -0.04 3.93 4.01 2db5A11 SER 121 H -0.01 0.26 0.06 -0.55 8.46 8.23 2db5A11 SER 121 HA -0.00 0.16 0.96 -0.75 4.49 4.85 2db5A11 SER 121 HB2 -0.00 -0.04 -0.14 -0.04 3.95 3.73 2db5A11 SER 121 HB3 -0.00 0.02 -0.04 -0.04 3.93 3.87 2db5A11 THR 122 H -0.00 0.14 0.12 -0.55 8.28 7.99 2db5A11 THR 122 HA -0.00 0.07 0.56 -0.75 4.39 4.27 2db5A11 THR 122 HB -0.00 -0.01 0.14 -0.04 4.32 4.41 2db5A11 THR 122 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.09 2db5A11 SER 123 H -0.00 0.26 0.26 -0.55 8.46 8.43 2db5A11 SER 123 HA -0.00 0.09 0.61 -0.75 4.49 4.44 2db5A11 SER 123 HB2 -0.00 0.00 0.08 -0.04 3.95 3.99 2db5A11 SER 123 HB3 -0.00 0.05 -0.33 -0.04 3.93 3.60 2db5A11 GLY 124 H -0.00 0.14 0.14 -0.55 8.43 8.16 2db5A11 GLY 124 HA2 -0.00 0.21 0.90 -0.51 4.01 4.61 2db5A11 GLY 124 HA3 -0.00 0.02 0.27 -0.51 4.01 3.79 2db5A11 PRO 125 HA -0.00 0.05 0.44 -0.51 4.44 4.42 2db5A11 PRO 125 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 2db5A11 PRO 125 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2db5A11 PRO 125 HG2 -0.00 0.02 0.17 -0.04 2.03 2.17 2db5A11 PRO 125 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 2db5A11 PRO 125 HD2 -0.00 0.07 0.23 -0.04 3.68 3.93 2db5A11 PRO 125 HD3 -0.00 0.18 0.23 -0.04 3.65 4.01 2db5A11 SER 126 H -0.00 0.24 0.22 -0.55 8.46 8.37 2db5A11 SER 126 HA -0.00 0.11 0.92 -0.75 4.49 4.76 2db5A11 SER 126 HB2 -0.00 0.03 0.02 -0.04 3.95 3.95 2db5A11 SER 126 HB3 -0.00 0.00 -0.16 -0.04 3.93 3.73 2db5A11 SER 127 H -0.00 0.12 0.12 -0.55 8.46 8.15 2db5A11 SER 127 HA -0.00 0.10 0.62 -0.75 4.49 4.46 2db5A11 SER 127 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 2db5A11 SER 127 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.89 2db5A11 GLY 128 H -0.00 0.07 0.08 -0.55 8.43 8.04 2db5A11 GLY 128 HA2 -0.00 0.03 0.18 -0.51 4.01 3.71 2db5A11 GLY 128 HA3 -0.00 0.25 0.69 -0.51 4.01 4.44