============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 4 0.840 22.359 29.050 -21.749 -99.200 -91.000 PHE 5 1.000 23.518 33.651 -12.170 -99.200 -91.000 HIS 8 0.900 16.180 28.446 -11.238 -99.200 -91.000 TYR 13 0.840 24.174 34.671 -2.169 -99.200 -91.000 PHE 18 1.000 19.462 27.018 9.600 -99.200 -91.000 TYR 28 0.840 23.316 37.583 22.211 -99.200 -91.000 HIS 48 0.900 17.231 21.939 17.220 -99.200 -91.000 TYR 52 0.840 15.841 23.202 10.973 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2db7B1 SER 1 HA 0.02 -0.05 0.24 -0.75 4.49 3.94 2db7B1 SER 1 HB2 0.02 -0.05 0.02 -0.04 3.95 3.90 2db7B1 SER 1 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 2db7B1 GLY 2 H 0.01 0.05 0.11 -0.55 8.43 8.06 2db7B1 GLY 2 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 2db7B1 GLY 2 HA3 0.05 0.17 0.76 -0.51 4.01 4.48 2db7B1 GLY 3 H -0.22 0.12 0.11 -0.55 8.43 7.90 2db7B1 GLY 3 HA2 -0.18 0.15 0.52 -0.51 4.01 3.99 2db7B1 GLY 3 HA3 -0.42 -0.01 0.37 -0.51 4.01 3.45 2db7B1 TYR 4 H -0.02 0.26 -0.56 -0.55 8.29 7.42 2db7B1 TYR 4 HA 0.06 0.18 0.96 -0.75 4.56 5.01 2db7B1 TYR 4 HB2 0.02 0.04 -0.10 -0.04 3.06 2.98 2db7B1 TYR 4 HB3 0.04 0.01 0.04 -0.04 2.98 3.02 2db7B1 TYR 4 HD2 0.03 0.03 -0.02 -0.04 7.15 7.14 2db7B1 TYR 4 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.80 2db7B1 PHE 5 H 0.31 0.12 0.11 -0.55 8.34 8.33 2db7B1 PHE 5 HA 0.04 0.10 0.48 -0.75 4.62 4.48 2db7B1 PHE 5 HB2 0.03 0.04 0.08 -0.04 3.15 3.26 2db7B1 PHE 5 HB3 0.04 -0.02 0.16 -0.04 3.06 3.20 2db7B1 PHE 5 HD2 0.01 0.01 -0.03 -0.04 7.28 7.24 2db7B1 PHE 5 HE2 0.01 0.03 -0.07 -0.04 7.38 7.30 2db7B1 PHE 5 HZ 0.03 0.03 -0.07 -0.04 7.32 7.27 2db7B1 ASP 6 H -0.11 0.24 0.15 -0.55 8.40 8.13 2db7B1 ASP 6 HA -0.29 0.13 0.78 -0.75 4.63 4.50 2db7B1 ASP 6 HB2 -0.04 0.27 0.12 -0.04 2.71 3.02 2db7B1 ASP 6 HB3 -0.09 -0.02 0.27 -0.04 2.70 2.82 2db7B1 ALA 7 H -0.75 0.33 0.08 -0.55 8.40 7.51 2db7B1 ALA 7 HA -0.66 0.10 0.41 -0.75 4.34 3.44 2db7B1 ALA 7 HB3 -0.36 0.03 0.06 -0.04 1.41 1.10 2db7B1 HIS 8 H -0.45 0.07 -0.20 -0.55 8.41 7.28 2db7B1 HIS 8 HA -0.04 0.11 0.47 -0.75 4.63 4.41 2db7B1 HIS 8 HB2 -0.06 -0.01 0.07 -0.04 3.26 3.23 2db7B1 HIS 8 HB3 -0.04 0.07 0.02 -0.04 3.20 3.21 2db7B1 HIS 8 HD2 -0.06 0.04 0.04 -0.04 6.97 6.95 2db7B1 HIS 8 HE1 -0.03 0.02 -0.00 -0.04 7.75 7.70 2db7B1 ALA 9 H -0.01 0.08 -0.12 -0.55 8.40 7.80 2db7B1 ALA 9 HA 0.03 0.10 0.41 -0.75 4.34 4.12 2db7B1 ALA 9 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2db7B1 LEU 10 H -0.04 0.21 -0.27 -0.55 8.37 7.73 2db7B1 LEU 10 HA 0.06 0.06 0.44 -0.75 4.35 4.16 2db7B1 LEU 10 HB2 0.15 0.02 0.09 -0.04 1.64 1.86 2db7B1 LEU 10 HB3 0.13 0.03 0.07 -0.04 1.64 1.83 2db7B1 LEU 10 HG 0.45 -0.01 -0.13 -0.04 1.64 1.90 2db7B1 LEU 10 HD13 0.08 0.00 0.02 -0.04 0.93 0.99 2db7B1 LEU 10 HD23 0.46 -0.01 -0.04 -0.04 0.89 1.26 2db7B1 ALA 11 H 0.06 0.40 -0.29 -0.55 8.40 8.02 2db7B1 ALA 11 HA 0.18 -0.03 0.30 -0.75 4.34 4.04 2db7B1 ALA 11 HB3 0.07 0.04 0.18 -0.04 1.41 1.66 2db7B1 ASP 13 HA -0.00 -0.09 0.38 -0.75 4.63 4.16 2db7B1 ASP 13 HB2 -0.06 0.10 0.13 -0.04 2.71 2.83 2db7B1 ASP 13 HB3 -0.09 -0.09 0.03 -0.04 2.70 2.51 2db7B1 TYR 14 H 0.16 0.65 -0.85 -0.55 8.29 7.69 2db7B1 TYR 14 HA 0.04 -0.01 0.52 -0.75 4.56 4.36 2db7B1 TYR 14 HB2 0.04 0.17 0.16 -0.04 3.06 3.39 2db7B1 TYR 14 HB3 0.04 -0.07 0.01 -0.04 2.98 2.91 2db7B1 TYR 14 HD2 0.04 0.04 -0.04 -0.04 7.15 7.16 2db7B1 TYR 14 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.80 2db7B1 ARG 15 H 0.14 0.64 0.41 -0.55 8.46 9.09 2db7B1 ARG 15 HA 0.12 0.02 0.48 -0.75 4.34 4.20 2db7B1 ARG 15 HB2 0.09 0.16 0.16 -0.04 1.90 2.26 2db7B1 ARG 15 HB3 0.06 -0.01 0.04 -0.04 1.80 1.86 2db7B1 ARG 15 HG2 0.09 -0.03 -0.08 -0.04 1.67 1.60 2db7B1 ARG 15 HG3 0.08 -0.03 0.05 -0.04 1.67 1.73 2db7B1 ARG 15 HD2 0.05 0.02 0.00 -0.04 3.22 3.25 2db7B1 ARG 15 HD3 0.03 0.02 -0.04 -0.04 3.22 3.19 2db7B1 SER 16 H 0.06 0.21 -0.16 -0.55 8.46 8.02 2db7B1 SER 16 HA 0.06 0.05 0.42 -0.75 4.49 4.26 2db7B1 SER 16 HB2 0.01 -0.00 0.06 -0.04 3.95 3.97 2db7B1 SER 16 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 2db7B1 LEU 17 H 0.06 0.51 -0.27 -0.55 8.37 8.12 2db7B1 LEU 17 HA 0.06 0.01 0.45 -0.75 4.35 4.11 2db7B1 LEU 17 HB2 -0.03 0.11 0.14 -0.04 1.64 1.82 2db7B1 LEU 17 HB3 0.05 0.07 0.21 -0.04 1.64 1.94 2db7B1 LEU 17 HG 0.05 -0.08 -0.12 -0.04 1.64 1.45 2db7B1 LEU 17 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2db7B1 LEU 17 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.85 2db7B1 GLY 18 H 0.13 0.73 -0.05 -0.55 8.43 8.70 2db7B1 GLY 18 HA2 0.08 -0.01 0.46 -0.51 4.01 4.03 2db7B1 GLY 18 HA3 0.11 0.09 0.35 -0.51 4.01 4.05 2db7B1 PHE 19 H 0.24 0.50 -0.22 -0.55 8.34 8.31 2db7B1 PHE 19 HA 0.03 0.01 0.45 -0.75 4.62 4.35 2db7B1 PHE 19 HB2 0.05 0.08 0.15 -0.04 3.15 3.39 2db7B1 PHE 19 HB3 0.05 0.15 0.16 -0.04 3.06 3.38 2db7B1 PHE 19 HD2 0.06 0.01 -0.14 -0.04 7.28 7.17 2db7B1 PHE 19 HE2 0.01 0.05 -0.01 -0.04 7.38 7.39 2db7B1 PHE 19 HZ -0.12 -0.02 0.00 -0.04 7.32 7.15 2db7B1 ARG 20 H 0.22 0.51 -0.14 -0.55 8.46 8.49 2db7B1 ARG 20 HA 0.16 -0.01 0.48 -0.75 4.34 4.22 2db7B1 ARG 20 HB2 0.09 0.14 0.16 -0.04 1.90 2.26 2db7B1 ARG 20 HB3 0.08 -0.07 0.07 -0.04 1.80 1.84 2db7B1 ARG 20 HG2 0.14 -0.06 0.05 -0.04 1.67 1.76 2db7B1 ARG 20 HG3 0.20 0.09 0.09 -0.04 1.67 2.01 2db7B1 ARG 20 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.21 2db7B1 ARG 20 HD3 0.06 0.04 -0.05 -0.04 3.22 3.23 2db7B1 GLU 21 H 0.05 0.46 -0.31 -0.55 8.60 8.25 2db7B1 GLU 21 HA 0.02 0.02 0.54 -0.75 4.29 4.12 2db7B1 GLU 21 HB2 0.03 0.16 0.19 -0.04 2.09 2.42 2db7B1 GLU 21 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 2db7B1 GLU 21 HG2 0.03 -0.07 0.03 -0.04 2.34 2.30 2db7B1 GLU 21 HG3 0.05 0.38 0.04 -0.04 2.34 2.77 2db7B1 CYS 22 H -0.06 0.49 -0.16 -0.55 8.50 8.22 2db7B1 CYS 22 HA -0.07 0.02 0.52 -0.75 4.58 4.30 2db7B1 CYS 22 HB2 -0.12 -0.01 0.13 -0.04 2.97 2.93 2db7B1 CYS 22 HB3 -0.25 0.24 0.26 -0.04 2.97 3.18 2db7B1 LEU 23 H -0.12 0.47 -0.09 -0.55 8.37 8.08 2db7B1 LEU 23 HA -0.07 0.00 0.40 -0.75 4.35 3.92 2db7B1 LEU 23 HB2 -0.03 0.13 0.14 -0.04 1.64 1.83 2db7B1 LEU 23 HB3 0.04 0.12 0.11 -0.04 1.64 1.87 2db7B1 LEU 23 HG 0.04 -0.05 0.01 -0.04 1.64 1.60 2db7B1 LEU 23 HD13 0.16 0.01 -0.12 -0.04 0.93 0.94 2db7B1 LEU 23 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2db7B1 ALA 24 H 0.00 0.58 -0.23 -0.55 8.40 8.21 2db7B1 ALA 24 HA 0.02 0.00 0.45 -0.75 4.34 4.06 2db7B1 ALA 24 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 2db7B1 GLU 25 H -0.01 0.51 -0.23 -0.55 8.60 8.32 2db7B1 GLU 25 HA 0.03 -0.01 0.48 -0.75 4.29 4.04 2db7B1 GLU 25 HB2 -0.00 0.11 0.17 -0.04 2.09 2.32 2db7B1 GLU 25 HB3 -0.03 0.10 0.15 -0.04 1.99 2.18 2db7B1 GLU 25 HG2 -0.01 0.01 0.02 -0.04 2.34 2.31 2db7B1 GLU 25 HG3 -0.00 -0.04 -0.05 -0.04 2.34 2.21 2db7B1 VAL 26 H -0.01 0.59 -0.18 -0.55 8.24 8.08 2db7B1 VAL 26 HA 0.03 -0.00 0.44 -0.75 4.13 3.84 2db7B1 VAL 26 HB -0.01 0.17 0.20 -0.04 2.12 2.43 2db7B1 VAL 26 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 2db7B1 VAL 26 HG23 -0.07 0.05 0.02 -0.04 0.95 0.91 2db7B1 ALA 27 H 0.03 0.55 -0.10 -0.55 8.40 8.33 2db7B1 ALA 27 HA 0.04 0.01 0.43 -0.75 4.34 4.06 2db7B1 ALA 27 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 2db7B1 ARG 28 H 0.04 0.58 -0.10 -0.55 8.46 8.42 2db7B1 ARG 28 HA 0.02 0.01 0.45 -0.75 4.34 4.06 2db7B1 ARG 28 HB2 0.03 0.16 0.16 -0.04 1.90 2.21 2db7B1 ARG 28 HB3 0.05 0.04 0.12 -0.04 1.80 1.98 2db7B1 ARG 28 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 2db7B1 ARG 28 HG3 0.02 -0.02 0.06 -0.04 1.67 1.68 2db7B1 ARG 28 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.17 2db7B1 ARG 28 HD3 0.02 0.02 -0.01 -0.04 3.22 3.22 2db7B1 TYR 29 H 0.15 0.76 -0.10 -0.55 8.29 8.56 2db7B1 TYR 29 HA -0.01 -0.04 0.45 -0.75 4.56 4.21 2db7B1 TYR 29 HB2 -0.01 0.05 0.15 -0.04 3.06 3.21 2db7B1 TYR 29 HB3 -0.01 0.10 0.21 -0.04 2.98 3.24 2db7B1 TYR 29 HD2 -0.01 0.03 -0.07 -0.04 7.15 7.06 2db7B1 TYR 29 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 2db7B1 LEU 30 H 0.13 0.64 -0.11 -0.55 8.37 8.47 2db7B1 LEU 30 HA -0.05 -0.05 0.43 -0.75 4.35 3.94 2db7B1 LEU 30 HB2 0.04 0.15 0.17 -0.04 1.64 1.96 2db7B1 LEU 30 HB3 0.02 -0.09 0.03 -0.04 1.64 1.56 2db7B1 LEU 30 HG 0.15 0.25 0.13 -0.04 1.64 2.12 2db7B1 LEU 30 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.87 2db7B1 LEU 30 HD23 0.13 -0.03 -0.00 -0.04 0.89 0.94 2db7B1 SER 31 H -0.01 0.47 -0.21 -0.55 8.46 8.17 2db7B1 SER 31 HA -0.03 0.18 0.41 -0.75 4.49 4.30 2db7B1 SER 31 HB2 -0.01 0.02 0.10 -0.04 3.95 4.03 2db7B1 SER 31 HB3 -0.01 0.04 0.21 -0.04 3.93 4.13 2db7B1 ILE 32 H -0.06 0.67 0.08 -0.55 8.25 8.39 2db7B1 ILE 32 HA -0.06 0.06 0.47 -0.75 4.18 3.90 2db7B1 ILE 32 HB -0.06 -0.00 0.14 -0.04 1.89 1.93 2db7B1 ILE 32 HG12 -0.02 0.14 0.16 -0.04 1.49 1.73 2db7B1 ILE 32 HG13 -0.01 -0.05 0.03 -0.04 1.21 1.14 2db7B1 ILE 32 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2db7B1 ILE 32 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.76 2db7B1 ILE 33 H -0.29 0.36 0.14 -0.55 8.25 7.91 2db7B1 ILE 33 HA -0.17 0.09 0.59 -0.75 4.18 3.93 2db7B1 ILE 33 HB -1.34 0.10 0.17 -0.04 1.89 0.78 2db7B1 ILE 33 HG12 -0.20 -0.03 0.11 -0.04 1.49 1.33 2db7B1 ILE 33 HG13 -0.07 -0.03 0.05 -0.04 1.21 1.12 2db7B1 ILE 33 HG23 -0.20 -0.01 -0.10 -0.04 0.93 0.57 2db7B1 ILE 33 HD13 -0.05 0.00 -0.04 -0.04 0.88 0.75 2db7B1 GLU 34 H -0.39 0.37 0.07 -0.55 8.60 8.11 2db7B1 GLU 34 HA -0.12 0.08 0.58 -0.75 4.29 4.07 2db7B1 GLU 34 HB2 -0.10 0.13 0.21 -0.04 2.09 2.29 2db7B1 GLU 34 HB3 -0.04 -0.07 0.09 -0.04 1.99 1.93 2db7B1 GLU 34 HG2 -0.33 0.00 -0.04 -0.04 2.34 1.93 2db7B1 GLU 34 HG3 0.07 -0.06 0.01 -0.04 2.34 2.32 2db7B1 GLY 35 H -0.11 0.15 -0.55 -0.55 8.43 7.38 2db7B1 GLY 35 HA2 -0.05 0.21 0.29 -0.51 4.01 3.95 2db7B1 GLY 35 HA3 -0.04 -0.00 0.42 -0.51 4.01 3.87 2db7B1 LEU 36 H -0.04 0.63 0.01 -0.55 8.37 8.41 2db7B1 LEU 36 HA -0.01 0.06 0.79 -0.75 4.35 4.43 2db7B1 LEU 36 HB2 -0.01 -0.02 -0.01 -0.04 1.64 1.56 2db7B1 LEU 36 HB3 -0.00 -0.12 0.00 -0.04 1.64 1.48 2db7B1 LEU 36 HG -0.02 0.10 -0.18 -0.04 1.64 1.50 2db7B1 LEU 36 HD13 0.01 -0.06 -0.02 -0.04 0.93 0.82 2db7B1 LEU 36 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 2db7B1 ASP 37 H -0.01 0.13 0.14 -0.55 8.40 8.12 2db7B1 ASP 37 HA -0.01 0.15 0.37 -0.75 4.63 4.39 2db7B1 ASP 37 HB2 -0.00 -0.08 0.15 -0.04 2.71 2.73 2db7B1 ASP 37 HB3 -0.01 0.12 0.11 -0.04 2.70 2.89 2db7B1 ALA 38 H 0.00 0.16 0.14 -0.55 8.40 8.16 2db7B1 ALA 38 HA 0.01 0.13 0.34 -0.75 4.34 4.06 2db7B1 ALA 38 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 2db7B1 SER 39 H 0.00 0.00 -0.44 -0.55 8.46 7.48 2db7B1 SER 39 HA 0.01 0.26 0.82 -0.75 4.49 4.83 2db7B1 SER 39 HB2 0.01 0.02 0.12 -0.04 3.95 4.05 2db7B1 SER 39 HB3 0.01 0.00 -0.03 -0.04 3.93 3.87 2db7B1 ASP 40 H 0.01 0.53 -0.31 -0.55 8.40 8.07 2db7B1 ASP 40 HA 0.00 0.13 0.48 -0.75 4.63 4.49 2db7B1 ASP 40 HB2 0.00 -0.01 0.07 -0.04 2.71 2.72 2db7B1 ASP 40 HB3 0.01 0.02 0.03 -0.04 2.70 2.71 2db7B1 PRO 41 HA 0.01 0.11 0.38 -0.51 4.44 4.42 2db7B1 PRO 41 HB2 0.01 -0.05 0.14 -0.04 2.28 2.33 2db7B1 PRO 41 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2db7B1 PRO 41 HG2 0.00 0.05 0.11 -0.04 2.03 2.16 2db7B1 PRO 41 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 2db7B1 PRO 41 HD2 0.00 0.06 0.22 -0.04 3.68 3.93 2db7B1 PRO 41 HD3 0.00 0.24 0.31 -0.04 3.65 4.17 2db7B1 LEU 42 H 0.01 0.15 -0.08 -0.55 8.37 7.90 2db7B1 LEU 42 HA 0.01 0.08 0.42 -0.75 4.35 4.10 2db7B1 LEU 42 HB2 0.01 0.03 0.09 -0.04 1.64 1.73 2db7B1 LEU 42 HB3 0.01 -0.02 0.07 -0.04 1.64 1.66 2db7B1 LEU 42 HG 0.02 0.01 -0.23 -0.04 1.64 1.40 2db7B1 LEU 42 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2db7B1 LEU 42 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2db7B1 ARG 43 H 0.01 0.09 -0.22 -0.55 8.46 7.78 2db7B1 ARG 43 HA 0.03 0.01 0.36 -0.75 4.34 3.98 2db7B1 ARG 43 HB2 0.02 -0.02 0.02 -0.04 1.90 1.88 2db7B1 ARG 43 HB3 0.01 0.08 0.01 -0.04 1.80 1.86 2db7B1 ARG 43 HG2 0.02 0.03 -0.34 -0.04 1.67 1.35 2db7B1 ARG 43 HG3 0.03 -0.08 0.00 -0.04 1.67 1.57 2db7B1 ARG 43 HD2 0.01 0.00 -0.10 -0.04 3.22 3.09 2db7B1 ARG 43 HD3 0.01 0.23 -0.26 -0.04 3.22 3.16 2db7B1 VAL 44 H 0.02 0.66 -0.24 -0.55 8.24 8.13 2db7B1 VAL 44 HA 0.03 0.03 0.40 -0.75 4.13 3.83 2db7B1 VAL 44 HB 0.02 0.07 0.04 -0.04 2.12 2.21 2db7B1 VAL 44 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 2db7B1 VAL 44 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 2db7B1 ARG 45 H 0.02 0.58 -0.08 -0.55 8.46 8.44 2db7B1 ARG 45 HA 0.05 0.03 0.44 -0.75 4.34 4.10 2db7B1 ARG 45 HB2 0.01 0.05 0.18 -0.04 1.90 2.10 2db7B1 ARG 45 HB3 0.02 -0.05 0.03 -0.04 1.80 1.75 2db7B1 ARG 45 HG2 0.02 -0.04 0.02 -0.04 1.67 1.63 2db7B1 ARG 45 HG3 0.02 0.27 0.09 -0.04 1.67 2.01 2db7B1 ARG 45 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.17 2db7B1 ARG 45 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2db7B1 LEU 46 H 0.03 0.66 -0.02 -0.55 8.37 8.49 2db7B1 LEU 46 HA 0.06 0.03 0.44 -0.75 4.35 4.12 2db7B1 LEU 46 HB2 0.01 -0.00 0.09 -0.04 1.64 1.70 2db7B1 LEU 46 HB3 0.03 0.06 0.13 -0.04 1.64 1.81 2db7B1 LEU 46 HG 0.03 -0.00 -0.24 -0.04 1.64 1.38 2db7B1 LEU 46 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2db7B1 LEU 46 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 2db7B1 VAL 47 H 0.05 0.67 -0.01 -0.55 8.24 8.39 2db7B1 VAL 47 HA 0.05 -0.00 0.45 -0.75 4.13 3.88 2db7B1 VAL 47 HB 0.04 0.12 0.15 -0.04 2.12 2.38 2db7B1 VAL 47 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 2db7B1 VAL 47 HG23 0.03 0.01 0.07 -0.04 0.95 1.02 2db7B1 SER 48 H 0.06 0.59 -0.16 -0.55 8.46 8.40 2db7B1 SER 48 HA 0.05 -0.01 0.43 -0.75 4.49 4.21 2db7B1 SER 48 HB2 0.05 -0.08 0.06 -0.04 3.95 3.94 2db7B1 SER 48 HB3 0.04 0.03 0.15 -0.04 3.93 4.11 2db7B1 HIS 49 H 0.17 0.54 -0.22 -0.55 8.41 8.35 2db7B1 HIS 49 HA 0.07 0.01 0.46 -0.75 4.63 4.41 2db7B1 HIS 49 HB2 0.04 0.04 0.15 -0.04 3.26 3.45 2db7B1 HIS 49 HB3 0.04 0.12 0.24 -0.04 3.20 3.55 2db7B1 HIS 49 HD2 0.01 0.01 -0.12 -0.04 6.97 6.82 2db7B1 HIS 49 HE1 0.11 -0.00 -0.01 -0.04 7.75 7.80 2db7B1 LEU 50 H 0.14 0.60 -0.05 -0.55 8.37 8.52 2db7B1 LEU 50 HA 0.10 0.02 0.48 -0.75 4.35 4.20 2db7B1 LEU 50 HB2 0.08 0.12 0.19 -0.04 1.64 1.99 2db7B1 LEU 50 HB3 0.10 -0.06 0.04 -0.04 1.64 1.68 2db7B1 LEU 50 HG 0.12 0.16 0.11 -0.04 1.64 1.99 2db7B1 LEU 50 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.80 2db7B1 LEU 50 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2db7B1 ASN 51 H 0.09 0.60 -0.13 -0.55 8.53 8.55 2db7B1 ASN 51 HA 0.12 0.00 0.44 -0.75 4.76 4.57 2db7B1 ASN 51 HB2 0.06 0.10 0.14 -0.04 2.88 3.14 2db7B1 ASN 51 HB3 0.05 0.08 0.11 -0.04 2.79 2.99 2db7B1 ASN 51 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.97 2db7B1 ASN 51 HD22 0.03 0.03 -0.05 -0.04 7.74 7.71 2db7B1 ASN 52 H 0.03 0.50 -0.25 -0.55 8.53 8.27 2db7B1 ASN 52 HA -0.01 0.02 0.51 -0.75 4.76 4.53 2db7B1 ASN 52 HB2 0.01 0.00 0.12 -0.04 2.88 2.97 2db7B1 ASN 52 HB3 -0.02 0.13 0.19 -0.04 2.79 3.05 2db7B1 ASN 52 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 2db7B1 ASN 52 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 2db7B1 TYR 53 H 0.03 0.51 -0.13 -0.55 8.29 8.15 2db7B1 TYR 53 HA -0.14 0.01 0.41 -0.75 4.56 4.09 2db7B1 TYR 53 HB2 -0.29 0.09 0.15 -0.04 3.06 2.98 2db7B1 TYR 53 HB3 0.05 0.10 0.19 -0.04 2.98 3.27 2db7B1 TYR 53 HD2 -0.26 0.02 -0.13 -0.04 7.15 6.74 2db7B1 TYR 53 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 2db7B1 ALA 54 H 0.10 0.54 -0.21 -0.55 8.40 8.29 2db7B1 ALA 54 HA -0.47 -0.00 0.40 -0.75 4.34 3.52 2db7B1 ALA 54 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 2db7B1 SER 55 H -0.04 0.45 -0.11 -0.55 8.46 8.22 2db7B1 SER 55 HA -0.06 0.00 0.39 -0.75 4.49 4.07 2db7B1 SER 55 HB2 -0.03 -0.05 0.05 -0.04 3.95 3.87 2db7B1 SER 55 HB3 -0.02 0.00 0.13 -0.04 3.93 4.01 2db7B1 GLN 56 H -0.13 0.46 -0.37 -0.55 8.47 7.89 2db7B1 GLN 56 HA -0.10 -0.04 0.38 -0.75 4.36 3.85 2db7B1 GLN 56 HB2 -0.15 0.10 0.14 -0.04 2.15 2.19 2db7B1 GLN 56 HB3 -0.31 0.15 0.12 -0.04 2.02 1.94 2db7B1 GLN 56 HG2 -0.17 -0.07 -0.01 -0.04 2.40 2.11 2db7B1 GLN 56 HG3 -0.17 -0.00 -0.10 -0.04 2.39 2.07 2db7B1 GLN 56 HE21 -0.06 -0.05 0.04 -0.04 6.97 6.86 2db7B1 GLN 56 HE22 -0.09 0.01 0.05 -0.04 7.69 7.63 2db7B1 ARG 57 H -0.25 0.35 -0.35 -0.55 8.46 7.66 2db7B1 ARG 57 HA -0.17 0.00 0.25 -0.75 4.34 3.67 2db7B1 ARG 57 HB2 -0.29 -0.05 0.07 -0.04 1.90 1.59 2db7B1 ARG 57 HB3 -0.24 0.26 0.15 -0.04 1.80 1.92 2db7B1 ARG 57 HG2 -0.10 0.00 0.04 -0.04 1.67 1.57 2db7B1 ARG 57 HG3 -0.11 -0.05 0.03 -0.04 1.67 1.50 2db7B1 ARG 57 HD2 -0.12 -0.04 -0.00 -0.04 3.22 3.01 2db7B1 ARG 57 HD3 -0.19 0.04 0.03 -0.04 3.22 3.06