============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 2 0.900 -24.347 20.654 28.512 -99.200 -91.000 HIS 3 0.900 -18.097 20.365 30.996 -99.200 -91.000 HIS 4 0.900 -19.272 26.870 24.683 -99.200 -91.000 HIS 5 0.900 -12.505 24.522 28.174 -99.200 -91.000 HIS 6 0.900 -11.479 28.458 22.790 -99.200 -91.000 HIS 7 0.900 -12.942 22.215 20.162 -99.200 -91.000 TRP 27 1.040 1.552 -2.191 -3.428 -99.200 -91.000 TRP6 27 1.020 -0.518 -2.943 -2.484 -99.200 -91.000 PHE 33 1.000 -6.279 -6.612 -5.217 -99.200 -91.000 TYR 36 0.840 -10.053 -0.500 -5.020 -99.200 -91.000 TYR 40 0.840 -4.209 10.313 -8.539 -99.200 -91.000 PHE 45 1.000 -7.332 6.212 -5.426 -99.200 -91.000 HIS 56 0.900 -9.430 -5.493 -3.253 -99.200 -91.000 PHE 58 1.000 -10.478 -10.096 -6.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jw2A3 MET 1 HA -0.01 -0.05 0.17 -0.75 4.52 3.87 2jw2A3 MET 1 HB2 0.02 -0.01 0.04 -0.04 2.15 2.16 2jw2A3 MET 1 HB3 0.11 -0.02 -0.01 -0.04 2.03 2.07 2jw2A3 MET 1 HG2 0.04 -0.00 0.04 -0.04 2.63 2.67 2jw2A3 MET 1 HG3 0.02 -0.07 0.10 -0.04 2.56 2.57 2jw2A3 MET 1 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.07 2jw2A3 HIS 2 H 0.07 -0.02 0.08 -0.55 8.41 7.99 2jw2A3 HIS 2 HA -0.03 -0.07 0.35 -0.75 4.63 4.13 2jw2A3 HIS 2 HB2 0.04 0.05 -0.44 -0.04 3.26 2.87 2jw2A3 HIS 2 HB3 0.11 0.13 0.16 -0.04 3.20 3.56 2jw2A3 HIS 2 HD2 0.11 0.00 0.06 -0.04 6.97 7.09 2jw2A3 HIS 2 HE1 0.04 -0.01 0.02 -0.04 7.75 7.75 2jw2A3 HIS 3 H 0.27 0.01 0.16 -0.55 8.41 8.31 2jw2A3 HIS 3 HA 0.06 0.17 0.65 -0.75 4.63 4.76 2jw2A3 HIS 3 HB2 0.07 -0.01 0.05 -0.04 3.26 3.33 2jw2A3 HIS 3 HB3 0.11 -0.04 0.08 -0.04 3.20 3.31 2jw2A3 HIS 3 HD2 -0.15 -0.03 0.05 -0.04 6.97 6.79 2jw2A3 HIS 3 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.68 2jw2A3 HIS 4 H 0.12 0.15 0.08 -0.55 8.41 8.21 2jw2A3 HIS 4 HA -0.02 0.04 0.55 -0.75 4.63 4.45 2jw2A3 HIS 4 HB2 -0.08 0.09 -0.35 -0.04 3.26 2.88 2jw2A3 HIS 4 HB3 -0.19 -0.05 0.00 -0.04 3.20 2.92 2jw2A3 HIS 4 HD2 -0.10 -0.05 -0.05 -0.04 6.97 6.72 2jw2A3 HIS 4 HE1 0.00 -0.04 0.03 -0.04 7.75 7.69 2jw2A3 HIS 5 H -0.25 0.28 0.18 -0.55 8.41 8.08 2jw2A3 HIS 5 HA -0.34 0.12 0.61 -0.75 4.63 4.26 2jw2A3 HIS 5 HB2 -0.15 -0.06 -0.10 -0.04 3.26 2.91 2jw2A3 HIS 5 HB3 -0.20 0.09 0.12 -0.04 3.20 3.17 2jw2A3 HIS 5 HD2 0.02 -0.06 0.13 -0.04 6.97 7.01 2jw2A3 HIS 5 HE1 0.05 -0.04 0.02 -0.04 7.75 7.74 2jw2A3 HIS 6 H -0.06 0.11 0.17 -0.55 8.41 8.09 2jw2A3 HIS 6 HA -0.22 0.19 0.84 -0.75 4.63 4.69 2jw2A3 HIS 6 HB2 -0.03 0.01 0.03 -0.04 3.26 3.23 2jw2A3 HIS 6 HB3 0.02 0.03 0.17 -0.04 3.20 3.37 2jw2A3 HIS 6 HD2 0.04 0.03 -0.03 -0.04 6.97 6.96 2jw2A3 HIS 6 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 2jw2A3 HIS 7 H 0.30 0.22 0.22 -0.55 8.41 8.60 2jw2A3 HIS 7 HA 0.05 0.17 0.73 -0.75 4.63 4.82 2jw2A3 HIS 7 HB2 0.02 0.01 -0.07 -0.04 3.26 3.18 2jw2A3 HIS 7 HB3 0.02 0.02 0.10 -0.04 3.20 3.29 2jw2A3 HIS 7 HD2 -0.00 -0.01 -0.12 -0.04 6.97 6.79 2jw2A3 HIS 7 HE1 -0.06 0.06 0.08 -0.04 7.75 7.79 2jw2A3 SER 8 H 0.12 0.26 0.18 -0.55 8.46 8.48 2jw2A3 SER 8 HA 0.07 0.11 0.64 -0.75 4.49 4.55 2jw2A3 SER 8 HB2 0.05 0.11 -0.02 -0.04 3.95 4.04 2jw2A3 SER 8 HB3 0.04 -0.04 -0.07 -0.04 3.93 3.82 2jw2A3 SER 9 H 0.03 0.31 0.21 -0.55 8.46 8.47 2jw2A3 SER 9 HA 0.02 0.09 0.50 -0.75 4.49 4.34 2jw2A3 SER 9 HB2 0.02 -0.05 -0.32 -0.04 3.95 3.55 2jw2A3 SER 9 HB3 0.01 0.01 -0.06 -0.04 3.93 3.84 2jw2A3 GLY 10 H 0.01 0.11 0.05 -0.55 8.43 8.06 2jw2A3 GLY 10 HA2 0.01 0.00 0.37 -0.51 4.01 3.87 2jw2A3 GLY 10 HA3 0.01 0.22 0.76 -0.51 4.01 4.49 2jw2A3 LEU 11 H 0.00 0.23 0.12 -0.55 8.37 8.18 2jw2A3 LEU 11 HA 0.00 0.15 0.93 -0.75 4.35 4.68 2jw2A3 LEU 11 HB2 0.00 -0.00 0.14 -0.04 1.64 1.74 2jw2A3 LEU 11 HB3 -0.00 0.01 0.02 -0.04 1.64 1.63 2jw2A3 LEU 11 HG 0.00 0.04 -0.25 -0.04 1.64 1.38 2jw2A3 LEU 11 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2jw2A3 LEU 11 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 2jw2A3 VAL 12 H 0.00 0.17 -0.03 -0.55 8.24 7.83 2jw2A3 VAL 12 HA 0.00 0.21 0.77 -0.75 4.13 4.36 2jw2A3 VAL 12 HB 0.00 0.03 0.10 -0.04 2.12 2.20 2jw2A3 VAL 12 HG13 0.00 0.05 -0.22 -0.04 0.97 0.76 2jw2A3 VAL 12 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.89 2jw2A3 PRO 13 HA -0.00 0.09 0.52 -0.51 4.44 4.54 2jw2A3 PRO 13 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 2jw2A3 PRO 13 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 2jw2A3 PRO 13 HG2 -0.01 -0.05 0.11 -0.04 2.03 2.04 2jw2A3 PRO 13 HG3 -0.01 0.07 0.02 -0.04 2.03 2.08 2jw2A3 PRO 13 HD2 -0.00 0.18 -0.06 -0.04 3.68 3.76 2jw2A3 PRO 13 HD3 -0.00 0.02 -0.32 -0.04 3.65 3.30 2jw2A3 ARG 14 H -0.00 0.22 0.19 -0.55 8.46 8.32 2jw2A3 ARG 14 HA -0.00 0.07 0.39 -0.75 4.34 4.05 2jw2A3 ARG 14 HB2 -0.01 -0.08 -0.03 -0.04 1.90 1.74 2jw2A3 ARG 14 HB3 -0.00 0.05 0.04 -0.04 1.80 1.84 2jw2A3 ARG 14 HG2 -0.00 0.04 0.01 -0.04 1.67 1.67 2jw2A3 ARG 14 HG3 -0.00 0.03 0.07 -0.04 1.67 1.73 2jw2A3 ARG 14 HD2 -0.01 -0.11 -0.26 -0.04 3.22 2.81 2jw2A3 ARG 14 HD3 -0.01 0.00 -0.08 -0.04 3.22 3.10 2jw2A3 GLY 15 H -0.01 0.03 0.45 -0.55 8.43 8.36 2jw2A3 GLY 15 HA2 -0.00 0.03 0.30 -0.51 4.01 3.82 2jw2A3 GLY 15 HA3 -0.00 0.23 0.84 -0.51 4.01 4.57 2jw2A3 SER 16 H -0.01 0.21 0.26 -0.55 8.46 8.38 2jw2A3 SER 16 HA -0.01 0.19 0.71 -0.75 4.49 4.62 2jw2A3 SER 16 HB2 -0.02 0.03 -0.00 -0.04 3.95 3.92 2jw2A3 SER 16 HB3 -0.01 0.06 0.13 -0.04 3.93 4.06 2jw2A3 GLN 17 H -0.01 0.12 -0.14 -0.55 8.47 7.89 2jw2A3 GLN 17 HA -0.03 0.05 0.29 -0.75 4.36 3.92 2jw2A3 GLN 17 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 2jw2A3 GLN 17 HB3 -0.01 0.07 -0.08 -0.04 2.02 1.96 2jw2A3 GLN 17 HG2 -0.01 0.12 -0.09 -0.04 2.40 2.38 2jw2A3 GLN 17 HG3 -0.03 -0.09 0.00 -0.04 2.39 2.24 2jw2A3 GLN 17 HE21 -0.00 0.15 0.08 -0.04 6.97 7.15 2jw2A3 GLN 17 HE22 -0.01 0.02 0.02 -0.04 7.69 7.67 2jw2A3 GLU 18 H -0.01 0.12 -0.87 -0.55 8.60 7.29 2jw2A3 GLU 18 HA -0.02 0.08 0.37 -0.75 4.29 3.96 2jw2A3 GLU 18 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 2jw2A3 GLU 18 HB3 -0.01 0.03 0.03 -0.04 1.99 1.99 2jw2A3 GLU 18 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 2jw2A3 GLU 18 HG3 -0.00 0.07 0.05 -0.04 2.34 2.42 2jw2A3 ILE 19 H -0.02 0.21 0.07 -0.55 8.25 7.97 2jw2A3 ILE 19 HA -0.03 0.03 0.36 -0.75 4.18 3.79 2jw2A3 ILE 19 HB -0.02 0.08 0.15 -0.04 1.89 2.06 2jw2A3 ILE 19 HG12 -0.01 0.02 0.06 -0.04 1.49 1.52 2jw2A3 ILE 19 HG13 -0.01 0.01 0.08 -0.04 1.21 1.25 2jw2A3 ILE 19 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.75 2jw2A3 ILE 19 HD13 -0.01 -0.00 0.09 -0.04 0.88 0.91 2jw2A3 GLU 20 H -0.04 0.26 -0.58 -0.55 8.60 7.70 2jw2A3 GLU 20 HA -0.05 0.01 0.42 -0.75 4.29 3.91 2jw2A3 GLU 20 HB2 -0.04 -0.02 0.04 -0.04 2.09 2.03 2jw2A3 GLU 20 HB3 -0.05 0.03 -0.04 -0.04 1.99 1.88 2jw2A3 GLU 20 HG2 -0.05 -0.02 -0.03 -0.04 2.34 2.20 2jw2A3 GLU 20 HG3 -0.05 0.00 -0.03 -0.04 2.34 2.22 2jw2A3 ALA 21 H -0.07 0.73 0.08 -0.55 8.40 8.59 2jw2A3 ALA 21 HA -0.15 -0.06 0.41 -0.75 4.34 3.79 2jw2A3 ALA 21 HB3 -0.14 0.01 0.13 -0.04 1.41 1.38 2jw2A3 LYS 22 H -0.11 0.53 -0.03 -0.55 8.42 8.26 2jw2A3 LYS 22 HA -0.18 0.03 0.36 -0.75 4.32 3.77 2jw2A3 LYS 22 HB2 -0.06 0.01 0.08 -0.04 1.87 1.85 2jw2A3 LYS 22 HB3 -0.05 0.07 0.05 -0.04 1.79 1.82 2jw2A3 LYS 22 HG2 -0.03 0.00 -0.02 -0.04 1.46 1.38 2jw2A3 LYS 22 HG3 -0.05 -0.03 0.01 -0.04 1.46 1.35 2jw2A3 LYS 22 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.58 2jw2A3 LYS 22 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.62 2jw2A3 LYS 22 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2jw2A3 LYS 22 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 2jw2A3 GLU 23 H -0.05 0.47 -0.26 -0.55 8.60 8.22 2jw2A3 GLU 23 HA 0.03 0.03 0.45 -0.75 4.29 4.05 2jw2A3 GLU 23 HB2 -0.02 0.17 0.21 -0.04 2.09 2.41 2jw2A3 GLU 23 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 2jw2A3 GLU 23 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 2jw2A3 GLU 23 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 2jw2A3 ALA 24 H -0.04 0.92 0.09 -0.55 8.40 8.81 2jw2A3 ALA 24 HA 0.04 -0.06 0.40 -0.75 4.34 3.96 2jw2A3 ALA 24 HB3 -0.05 0.03 0.20 -0.04 1.41 1.55 2jw2A3 CYS 25 H -0.10 0.59 -0.33 -0.55 8.50 8.11 2jw2A3 CYS 25 HA 0.11 -0.02 0.61 -0.75 4.58 4.52 2jw2A3 CYS 25 HB2 -0.23 -0.05 0.13 -0.04 2.97 2.78 2jw2A3 CYS 25 HB3 -0.31 0.18 0.14 -0.04 2.97 2.94 2jw2A3 ASP 26 H 0.01 0.50 0.01 -0.55 8.40 8.38 2jw2A3 ASP 26 HA 0.02 0.02 0.55 -0.75 4.63 4.46 2jw2A3 ASP 26 HB2 0.00 0.22 0.21 -0.04 2.71 3.10 2jw2A3 ASP 26 HB3 0.05 -0.03 0.07 -0.04 2.70 2.75 2jw2A3 TRP 27 H 0.23 0.50 -0.44 -0.55 7.97 7.72 2jw2A3 TRP 27 HA -0.03 0.10 0.70 -0.75 4.62 4.64 2jw2A3 TRP 27 HB2 -0.02 -0.02 -0.08 -0.04 3.23 3.07 2jw2A3 TRP 27 HB3 -0.01 0.11 0.05 -0.04 3.23 3.34 2jw2A3 TRP 27 HD1 -0.02 0.01 -0.02 -0.04 7.22 7.15 2jw2A3 TRP 27 HE1 -0.01 0.01 -0.03 -0.04 10.20 10.13 2jw2A3 TRP 27 HE3 0.02 0.09 -0.26 -0.04 7.59 7.41 2jw2A3 TRP 27 HZ2 0.02 0.05 -0.00 -0.04 7.44 7.48 2jw2A3 TRP 27 HZ3 0.09 0.02 -0.10 -0.04 7.13 7.10 2jw2A3 TRP 27 HH2 0.11 0.04 -0.01 -0.04 7.19 7.29 2jw2A3 LEU 28 H 0.29 0.41 -0.03 -0.55 8.37 8.49 2jw2A3 LEU 28 HA 0.05 0.04 0.41 -0.75 4.35 4.10 2jw2A3 LEU 28 HB2 0.22 0.09 0.27 -0.04 1.64 2.18 2jw2A3 LEU 28 HB3 0.24 0.17 0.18 -0.04 1.64 2.18 2jw2A3 LEU 28 HG 0.48 0.05 0.15 -0.04 1.64 2.28 2jw2A3 LEU 28 HD13 0.33 -0.01 -0.01 -0.04 0.93 1.19 2jw2A3 LEU 28 HD23 0.17 -0.02 0.08 -0.04 0.89 1.08 2jw2A3 ARG 29 H -0.04 0.25 -0.53 -0.55 8.46 7.59 2jw2A3 ARG 29 HA -0.11 -0.01 0.21 -0.75 4.34 3.68 2jw2A3 ARG 29 HB2 -0.08 0.11 -0.07 -0.04 1.90 1.81 2jw2A3 ARG 29 HB3 -0.06 -0.02 0.03 -0.04 1.80 1.71 2jw2A3 ARG 29 HG2 0.03 -0.10 0.06 -0.04 1.67 1.61 2jw2A3 ARG 29 HG3 0.00 0.08 0.10 -0.04 1.67 1.81 2jw2A3 ARG 29 HD2 0.03 0.01 -0.01 -0.04 3.22 3.20 2jw2A3 ARG 29 HD3 -0.01 0.01 0.02 -0.04 3.22 3.21 2jw2A3 ALA 30 H -0.30 0.20 -0.34 -0.55 8.40 7.41 2jw2A3 ALA 30 HA -0.26 0.07 0.46 -0.75 4.34 3.86 2jw2A3 ALA 30 HB3 -0.36 0.03 0.13 -0.04 1.41 1.17 2jw2A3 ALA 31 H -0.85 0.39 -0.32 -0.55 8.40 7.07 2jw2A3 ALA 31 HA -0.74 0.05 0.44 -0.75 4.34 3.34 2jw2A3 ALA 31 HB3 -1.25 0.01 0.05 -0.04 1.41 0.18 2jw2A3 GLY 32 H -0.59 0.17 -0.66 -0.55 8.43 6.80 2jw2A3 GLY 32 HA2 -0.35 0.05 0.23 -0.51 4.01 3.43 2jw2A3 GLY 32 HA3 -0.61 0.15 0.80 -0.51 4.01 3.83 2jw2A3 PHE 33 H -0.63 0.35 -0.01 -0.55 8.34 7.50 2jw2A3 PHE 33 HA -0.11 0.18 0.91 -0.75 4.62 4.84 2jw2A3 PHE 33 HB2 0.03 -0.05 0.21 -0.04 3.15 3.30 2jw2A3 PHE 33 HB3 -0.00 -0.04 0.04 -0.04 3.06 3.02 2jw2A3 PHE 33 HD2 -0.14 0.06 -0.24 -0.04 7.28 6.92 2jw2A3 PHE 33 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.23 2jw2A3 PHE 33 HZ 0.19 -0.07 -0.15 -0.04 7.32 7.25 2jw2A3 PRO 34 HA 0.04 0.07 0.40 -0.51 4.44 4.44 2jw2A3 PRO 34 HB2 -0.00 0.03 -0.00 -0.04 2.28 2.27 2jw2A3 PRO 34 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 2jw2A3 PRO 34 HG2 -0.02 0.04 -0.04 -0.04 2.03 1.97 2jw2A3 PRO 34 HG3 -0.05 0.10 -0.00 -0.04 2.03 2.03 2jw2A3 PRO 34 HD2 -0.00 0.11 0.13 -0.04 3.68 3.87 2jw2A3 PRO 34 HD3 -0.08 0.24 -0.43 -0.04 3.65 3.34 2jw2A3 GLN 35 H 0.00 0.20 -0.24 -0.55 8.47 7.88 2jw2A3 GLN 35 HA -0.02 0.12 0.40 -0.75 4.36 4.10 2jw2A3 GLN 35 HB2 -0.12 0.04 0.06 -0.04 2.15 2.09 2jw2A3 GLN 35 HB3 -0.07 0.03 0.06 -0.04 2.02 2.00 2jw2A3 GLN 35 HG2 -0.57 0.03 -0.35 -0.04 2.40 1.47 2jw2A3 GLN 35 HG3 -0.22 0.07 -0.06 -0.04 2.39 2.13 2jw2A3 GLN 35 HE21 0.15 -0.03 0.14 -0.04 6.97 7.19 2jw2A3 GLN 35 HE22 -0.03 0.08 0.03 -0.04 7.69 7.74 2jw2A3 TYR 36 H 0.11 0.16 -0.62 -0.55 8.29 7.39 2jw2A3 TYR 36 HA -0.05 0.18 0.54 -0.75 4.56 4.47 2jw2A3 TYR 36 HB2 0.06 0.13 0.13 -0.04 3.06 3.34 2jw2A3 TYR 36 HB3 0.02 0.02 -0.03 -0.04 2.98 2.94 2jw2A3 TYR 36 HD2 -0.19 0.04 -0.02 -0.04 7.15 6.94 2jw2A3 TYR 36 HE2 -0.49 0.03 -0.08 -0.04 6.85 6.27 2jw2A3 ALA 37 H 0.33 0.20 0.03 -0.55 8.40 8.42 2jw2A3 ALA 37 HA 0.50 0.01 0.34 -0.75 4.34 4.43 2jw2A3 ALA 37 HB3 0.14 0.01 0.13 -0.04 1.41 1.65 2jw2A3 GLN 38 H 0.17 0.18 -0.92 -0.55 8.47 7.36 2jw2A3 GLN 38 HA 0.13 0.00 0.31 -0.75 4.36 4.05 2jw2A3 GLN 38 HB2 0.06 0.13 -0.09 -0.04 2.15 2.21 2jw2A3 GLN 38 HB3 0.06 -0.00 -0.10 -0.04 2.02 1.94 2jw2A3 GLN 38 HG2 0.06 0.03 0.00 -0.04 2.40 2.45 2jw2A3 GLN 38 HG3 0.03 -0.02 -0.02 -0.04 2.39 2.33 2jw2A3 GLN 38 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 2jw2A3 GLN 38 HE22 0.03 0.03 -0.04 -0.04 7.69 7.67 2jw2A3 LEU 39 H 0.22 0.72 -0.14 -0.55 8.37 8.62 2jw2A3 LEU 39 HA 0.13 0.01 0.30 -0.75 4.35 4.04 2jw2A3 LEU 39 HB2 0.10 0.15 0.01 -0.04 1.64 1.85 2jw2A3 LEU 39 HB3 0.17 -0.08 -0.32 -0.04 1.64 1.38 2jw2A3 LEU 39 HG 0.03 0.02 0.05 -0.04 1.64 1.70 2jw2A3 LEU 39 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.82 2jw2A3 LEU 39 HD23 0.02 0.02 -0.06 -0.04 0.89 0.84 2jw2A3 TYR 40 H 0.65 0.39 -0.51 -0.55 8.29 8.27 2jw2A3 TYR 40 HA 0.07 -0.04 0.33 -0.75 4.56 4.16 2jw2A3 TYR 40 HB2 -0.39 -0.07 0.12 -0.04 3.06 2.68 2jw2A3 TYR 40 HB3 -0.02 0.10 0.14 -0.04 2.98 3.16 2jw2A3 TYR 40 HD2 -0.33 -0.02 -0.07 -0.04 7.15 6.69 2jw2A3 TYR 40 HE2 -0.11 -0.00 -0.12 -0.04 6.85 6.58 2jw2A3 GLU 41 H 0.18 0.33 -0.10 -0.55 8.60 8.46 2jw2A3 GLU 41 HA -0.05 -0.01 0.33 -0.75 4.29 3.80 2jw2A3 GLU 41 HB2 0.06 0.19 0.11 -0.04 2.09 2.41 2jw2A3 GLU 41 HB3 0.02 -0.04 0.02 -0.04 1.99 1.96 2jw2A3 GLU 41 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 2jw2A3 GLU 41 HG3 0.13 -0.06 0.08 -0.04 2.34 2.45 2jw2A3 ASP 42 H 0.05 0.25 -0.56 -0.55 8.40 7.59 2jw2A3 ASP 42 HA -0.02 0.09 0.66 -0.75 4.63 4.60 2jw2A3 ASP 42 HB2 0.04 -0.02 0.08 -0.04 2.71 2.77 2jw2A3 ASP 42 HB3 0.04 -0.10 0.01 -0.04 2.70 2.61 2jw2A3 SER 43 H -0.03 0.39 0.03 -0.55 8.46 8.30 2jw2A3 SER 43 HA -0.11 -0.06 0.42 -0.75 4.49 3.98 2jw2A3 SER 43 HB2 -0.09 0.05 0.23 -0.04 3.95 4.10 2jw2A3 SER 43 HB3 -0.12 0.00 -0.37 -0.04 3.93 3.40 2jw2A3 GLN 44 H 0.10 0.25 -0.30 -0.55 8.47 7.97 2jw2A3 GLN 44 HA 0.07 0.19 0.48 -0.75 4.36 4.34 2jw2A3 GLN 44 HB2 0.07 -0.05 0.01 -0.04 2.15 2.14 2jw2A3 GLN 44 HB3 0.04 -0.02 0.09 -0.04 2.02 2.09 2jw2A3 GLN 44 HG2 0.03 0.11 -0.24 -0.04 2.40 2.26 2jw2A3 GLN 44 HG3 0.03 -0.05 -0.03 -0.04 2.39 2.30 2jw2A3 GLN 44 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2jw2A3 GLN 44 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2jw2A3 PHE 45 H 0.31 0.10 -1.08 -0.55 8.34 7.11 2jw2A3 PHE 45 HA 0.11 -0.03 0.21 -0.75 4.62 4.16 2jw2A3 PHE 45 HB2 0.15 0.04 -0.12 -0.04 3.15 3.18 2jw2A3 PHE 45 HB3 0.10 -0.00 -0.26 -0.04 3.06 2.86 2jw2A3 PHE 45 HD2 0.13 -0.00 -0.30 -0.04 7.28 7.07 2jw2A3 PHE 45 HE2 0.11 -0.01 -0.16 -0.04 7.38 7.27 2jw2A3 PHE 45 HZ 0.12 -0.08 -0.23 -0.04 7.32 7.09 2jw2A3 PRO 46 HA 0.09 -0.06 0.43 -0.51 4.44 4.40 2jw2A3 PRO 46 HB2 0.05 -0.02 0.01 -0.04 2.28 2.28 2jw2A3 PRO 46 HB3 0.08 0.07 0.11 -0.04 2.02 2.24 2jw2A3 PRO 46 HG2 0.07 0.04 0.07 -0.04 2.03 2.17 2jw2A3 PRO 46 HG3 0.08 0.13 0.06 -0.04 2.03 2.26 2jw2A3 PRO 46 HD2 0.15 0.25 -0.06 -0.04 3.68 3.98 2jw2A3 PRO 46 HD3 0.22 0.02 0.05 -0.04 3.65 3.91 2jw2A3 ILE 47 H 0.02 0.21 0.28 -0.55 8.25 8.21 2jw2A3 ILE 47 HA 0.02 0.09 0.42 -0.75 4.18 3.96 2jw2A3 ILE 47 HB 0.01 -0.17 0.04 -0.04 1.89 1.73 2jw2A3 ILE 47 HG12 -0.02 0.34 -0.35 -0.04 1.49 1.42 2jw2A3 ILE 47 HG13 -0.02 -0.14 -0.16 -0.04 1.21 0.85 2jw2A3 ILE 47 HG23 0.02 0.06 -0.13 -0.04 0.93 0.84 2jw2A3 ILE 47 HD13 0.00 -0.03 -0.16 -0.04 0.88 0.66 2jw2A3 ASN 48 H 0.01 0.21 0.07 -0.55 8.53 8.28 2jw2A3 ASN 48 HA 0.01 0.04 0.41 -0.75 4.76 4.46 2jw2A3 ASN 48 HB2 0.01 -0.08 0.10 -0.04 2.88 2.87 2jw2A3 ASN 48 HB3 0.01 0.08 0.14 -0.04 2.79 2.98 2jw2A3 ASN 48 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 2jw2A3 ASN 48 HD22 0.01 0.07 0.01 -0.04 7.74 7.79 2jw2A3 ILE 49 H -0.00 0.41 0.50 -0.55 8.25 8.61 2jw2A3 ILE 49 HA -0.03 0.10 0.35 -0.75 4.18 3.85 2jw2A3 ILE 49 HB -0.01 -0.07 0.24 -0.04 1.89 2.01 2jw2A3 ILE 49 HG12 -0.05 -0.01 0.01 -0.04 1.49 1.40 2jw2A3 ILE 49 HG13 -0.01 0.26 0.18 -0.04 1.21 1.60 2jw2A3 ILE 49 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.76 2jw2A3 ILE 49 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.79 2jw2A3 VAL 50 H -0.00 0.16 0.01 -0.55 8.24 7.86 2jw2A3 VAL 50 HA 0.00 0.05 0.33 -0.75 4.13 3.76 2jw2A3 VAL 50 HB 0.00 0.04 0.09 -0.04 2.12 2.21 2jw2A3 VAL 50 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.89 2jw2A3 VAL 50 HG23 0.00 0.02 -0.14 -0.04 0.95 0.79 2jw2A3 ALA 51 H 0.01 0.07 -0.67 -0.55 8.40 7.27 2jw2A3 ALA 51 HA 0.02 0.04 0.39 -0.75 4.34 4.03 2jw2A3 ALA 51 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 2jw2A3 VAL 52 H 0.03 0.71 0.02 -0.55 8.24 8.45 2jw2A3 VAL 52 HA 0.11 0.10 0.66 -0.75 4.13 4.25 2jw2A3 VAL 52 HB 0.30 -0.01 0.03 -0.04 2.12 2.39 2jw2A3 VAL 52 HG13 0.05 0.05 -0.00 -0.04 0.97 1.03 2jw2A3 VAL 52 HG23 -0.07 -0.01 -0.07 -0.04 0.95 0.76 2jw2A3 LYS 53 H 0.03 0.49 -0.01 -0.55 8.42 8.37 2jw2A3 LYS 53 HA 0.13 0.00 0.36 -0.75 4.32 4.05 2jw2A3 LYS 53 HB2 0.03 0.10 -0.02 -0.04 1.87 1.94 2jw2A3 LYS 53 HB3 0.05 0.01 0.08 -0.04 1.79 1.88 2jw2A3 LYS 53 HG2 -0.04 -0.02 -0.04 -0.04 1.46 1.32 2jw2A3 LYS 53 HG3 -0.00 0.01 -0.30 -0.04 1.46 1.12 2jw2A3 LYS 53 HD2 0.00 0.07 -0.02 -0.04 1.69 1.69 2jw2A3 LYS 53 HD3 -0.02 -0.06 -0.07 -0.04 1.68 1.48 2jw2A3 LYS 53 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2jw2A3 LYS 53 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2jw2A3 ASN 54 H 0.05 0.17 -0.84 -0.55 8.53 7.36 2jw2A3 ASN 54 HA 0.00 0.10 0.57 -0.75 4.76 4.68 2jw2A3 ASN 54 HB2 0.02 0.10 0.08 -0.04 2.88 3.04 2jw2A3 ASN 54 HB3 -0.00 -0.02 -0.05 -0.04 2.79 2.69 2jw2A3 ASN 54 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.90 2jw2A3 ASN 54 HD22 -0.00 -0.00 -0.03 -0.04 7.74 7.67 2jw2A3 ASP 55 H 0.05 0.29 -0.02 -0.55 8.40 8.18 2jw2A3 ASP 55 HA 0.01 0.02 0.42 -0.75 4.63 4.32 2jw2A3 ASP 55 HB2 0.03 -0.06 0.14 -0.04 2.71 2.77 2jw2A3 ASP 55 HB3 0.05 0.22 0.30 -0.04 2.70 3.23 2jw2A3 HIS 56 H 0.16 0.51 -0.44 -0.55 8.41 8.09 2jw2A3 HIS 56 HA 0.11 0.13 0.79 -0.75 4.63 4.91 2jw2A3 HIS 56 HB2 0.14 -0.06 -0.07 -0.04 3.26 3.24 2jw2A3 HIS 56 HB3 0.18 0.10 -0.00 -0.04 3.20 3.44 2jw2A3 HIS 56 HD2 -0.38 -0.05 -0.16 -0.04 6.97 6.33 2jw2A3 HIS 56 HE1 -0.34 0.11 -0.07 -0.04 7.75 7.40 2jw2A3 ASP 57 H 0.21 0.04 0.00 -0.55 8.40 8.10 2jw2A3 ASP 57 HA -0.04 -0.07 0.45 -0.75 4.63 4.21 2jw2A3 ASP 57 HB2 -0.07 0.14 0.05 -0.04 2.71 2.79 2jw2A3 ASP 57 HB3 -0.21 -0.01 0.04 -0.04 2.70 2.47 2jw2A3 PHE 58 H -0.41 0.33 0.45 -0.55 8.34 8.15 2jw2A3 PHE 58 HA -0.17 -0.03 0.39 -0.75 4.62 4.06 2jw2A3 PHE 58 HB2 -1.35 0.01 -0.66 -0.04 3.15 1.12 2jw2A3 PHE 58 HB3 0.10 -0.05 0.01 -0.04 3.06 3.08 2jw2A3 PHE 58 HD2 -0.21 -0.07 -0.03 -0.04 7.28 6.92 2jw2A3 PHE 58 HE2 0.02 -0.02 0.04 -0.04 7.38 7.38 2jw2A3 PHE 58 HZ 0.02 -0.04 0.04 -0.04 7.32 7.30 2jw2A3 LEU 59 H 0.35 0.05 0.14 -0.55 8.37 8.37 2jw2A3 LEU 59 HA 0.15 -0.01 0.34 -0.75 4.35 4.08 2jw2A3 LEU 59 HB2 0.35 0.09 -0.02 -0.04 1.64 2.02 2jw2A3 LEU 59 HB3 0.25 0.10 0.05 -0.04 1.64 2.00 2jw2A3 LEU 59 HG 0.11 -0.01 0.13 -0.04 1.64 1.83 2jw2A3 LEU 59 HD13 0.10 0.03 0.06 -0.04 0.93 1.08 2jw2A3 LEU 59 HD23 0.12 -0.02 -0.00 -0.04 0.89 0.95 2jw2A3 GLU 60 H 0.12 0.00 0.16 -0.55 8.60 8.34 2jw2A3 GLU 60 HA 0.04 0.31 0.86 -0.75 4.29 4.75 2jw2A3 GLU 60 HB2 0.07 -0.11 0.18 -0.04 2.09 2.18 2jw2A3 GLU 60 HB3 0.04 -0.06 0.24 -0.04 1.99 2.18 2jw2A3 GLU 60 HG2 0.06 -0.05 -0.09 -0.04 2.34 2.22 2jw2A3 GLU 60 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 2jw2A3 LYS 61 H 0.05 0.21 0.19 -0.55 8.42 8.32 2jw2A3 LYS 61 HA 0.07 0.17 0.66 -0.75 4.32 4.46 2jw2A3 LYS 61 HB2 0.04 0.02 0.17 -0.04 1.87 2.06 2jw2A3 LYS 61 HB3 0.04 0.02 0.13 -0.04 1.79 1.93 2jw2A3 LYS 61 HG2 0.03 0.06 0.02 -0.04 1.46 1.53 2jw2A3 LYS 61 HG3 0.02 0.05 0.06 -0.04 1.46 1.55 2jw2A3 LYS 61 HD2 0.02 0.03 0.07 -0.04 1.69 1.77 2jw2A3 LYS 61 HD3 0.04 -0.16 0.19 -0.04 1.68 1.71 2jw2A3 LYS 61 HE2 0.03 0.06 0.02 -0.04 2.99 3.06 2jw2A3 LYS 61 HE3 0.02 0.05 0.01 -0.04 2.99 3.02 2jw2A3 ASP 62 H 0.09 0.06 -0.31 -0.55 8.40 7.69 2jw2A3 ASP 62 HA 0.09 0.15 0.58 -0.75 4.63 4.70 2jw2A3 ASP 62 HB2 0.07 0.00 0.09 -0.04 2.71 2.83 2jw2A3 ASP 62 HB3 0.10 -0.01 0.04 -0.04 2.70 2.79 2jw2A3 LEU 63 H 0.18 0.15 -0.43 -0.55 8.37 7.72 2jw2A3 LEU 63 HA 0.46 0.17 0.79 -0.75 4.35 5.01 2jw2A3 LEU 63 HB2 0.29 -0.15 -0.06 -0.04 1.64 1.68 2jw2A3 LEU 63 HB3 0.56 0.20 -0.04 -0.04 1.64 2.32 2jw2A3 LEU 63 HG 0.36 -0.05 0.09 -0.04 1.64 2.00 2jw2A3 LEU 63 HD13 0.23 -0.04 -0.19 -0.04 0.93 0.89 2jw2A3 LEU 63 HD23 -0.06 -0.00 0.04 -0.04 0.89 0.83 2jw2A3 VAL 64 H 0.17 -0.07 -0.13 -0.55 8.24 7.65 2jw2A3 VAL 64 HA 0.19 0.23 0.76 -0.75 4.13 4.56 2jw2A3 VAL 64 HB 0.08 -0.13 0.24 -0.04 2.12 2.27 2jw2A3 VAL 64 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.95 2jw2A3 VAL 64 HG23 0.07 0.02 -0.01 -0.04 0.95 0.99 2jw2A3 GLU 65 H 0.08 0.26 0.12 -0.55 8.60 8.51 2jw2A3 GLU 65 HA 0.02 0.04 0.40 -0.75 4.29 4.00 2jw2A3 GLU 65 HB2 0.03 0.14 0.21 -0.04 2.09 2.43 2jw2A3 GLU 65 HB3 0.00 0.02 -0.03 -0.04 1.99 1.94 2jw2A3 GLU 65 HG2 0.01 0.02 0.04 -0.04 2.34 2.36 2jw2A3 GLU 65 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 2jw2A3 PRO 66 HA -0.18 0.05 0.32 -0.51 4.44 4.11 2jw2A3 PRO 66 HB2 -0.23 0.11 -0.13 -0.04 2.28 1.98 2jw2A3 PRO 66 HB3 -0.45 0.03 0.03 -0.04 2.02 1.58 2jw2A3 PRO 66 HG2 0.21 0.32 -0.10 -0.04 2.03 2.41 2jw2A3 PRO 66 HG3 -0.00 0.03 -0.02 -0.04 2.03 2.00 2jw2A3 PRO 66 HD2 0.15 -0.07 -0.69 -0.04 3.68 3.03 2jw2A3 PRO 66 HD3 0.05 0.15 -0.00 -0.04 3.65 3.81 2jw2A3 LEU 67 H 0.12 0.28 -0.72 -0.55 8.37 7.49 2jw2A3 LEU 67 HA 0.14 0.00 0.39 -0.75 4.35 4.12 2jw2A3 LEU 67 HB2 0.23 0.35 0.23 -0.04 1.64 2.41 2jw2A3 LEU 67 HB3 0.04 0.06 0.13 -0.04 1.64 1.83 2jw2A3 LEU 67 HG -0.20 -0.14 0.05 -0.04 1.64 1.32 2jw2A3 LEU 67 HD13 0.09 0.02 0.04 -0.04 0.93 1.05 2jw2A3 LEU 67 HD23 -0.29 -0.01 -0.04 -0.04 0.89 0.51 2jw2A3 CYS 68 H -0.01 0.48 -0.18 -0.55 8.50 8.25 2jw2A3 CYS 68 HA -0.04 -0.02 0.42 -0.75 4.58 4.19 2jw2A3 CYS 68 HB2 -0.02 -0.08 0.10 -0.04 2.97 2.93 2jw2A3 CYS 68 HB3 -0.01 0.08 0.14 -0.04 2.97 3.14 2jw2A3 ARG 69 H -0.08 0.30 -0.56 -0.55 8.46 7.57 2jw2A3 ARG 69 HA -0.06 0.07 0.49 -0.75 4.34 4.09 2jw2A3 ARG 69 HB2 -0.16 0.07 0.20 -0.04 1.90 1.98 2jw2A3 ARG 69 HB3 -0.17 -0.01 0.00 -0.04 1.80 1.58 2jw2A3 ARG 69 HG2 -0.11 -0.01 -0.02 -0.04 1.67 1.50 2jw2A3 ARG 69 HG3 -0.08 -0.02 0.01 -0.04 1.67 1.54 2jw2A3 ARG 69 HD2 -0.05 -0.00 -0.08 -0.04 3.22 3.05 2jw2A3 ARG 69 HD3 -0.06 0.06 -0.09 -0.04 3.22 3.09 2jw2A3 ARG 70 H -0.14 0.62 0.11 -0.55 8.46 8.49 2jw2A3 ARG 70 HA -0.06 0.02 0.46 -0.75 4.34 4.01 2jw2A3 ARG 70 HB2 0.07 0.07 0.13 -0.04 1.90 2.13 2jw2A3 ARG 70 HB3 0.06 -0.06 0.15 -0.04 1.80 1.92 2jw2A3 ARG 70 HG2 -0.42 0.25 0.09 -0.04 1.67 1.54 2jw2A3 ARG 70 HG3 -0.24 0.01 0.05 -0.04 1.67 1.45 2jw2A3 ARG 70 HD2 -0.17 -0.03 0.06 -0.04 3.22 3.03 2jw2A3 ARG 70 HD3 -0.25 -0.09 -0.09 -0.04 3.22 2.74 2jw2A3 LEU 71 H -0.00 0.63 -0.13 -0.55 8.37 8.32 2jw2A3 LEU 71 HA 0.26 0.02 0.39 -0.75 4.35 4.26 2jw2A3 LEU 71 HB2 -0.06 0.04 0.16 -0.04 1.64 1.74 2jw2A3 LEU 71 HB3 -0.07 -0.02 -0.02 -0.04 1.64 1.49 2jw2A3 LEU 71 HG -0.13 0.06 0.10 -0.04 1.64 1.63 2jw2A3 LEU 71 HD13 -0.43 -0.03 -0.12 -0.04 0.93 0.31 2jw2A3 LEU 71 HD23 -0.41 -0.01 -0.04 -0.04 0.89 0.39 2jw2A3 ASN 72 H 0.00 0.45 -0.24 -0.55 8.53 8.19 2jw2A3 ASN 72 HA 0.04 -0.01 0.36 -0.75 4.76 4.39 2jw2A3 ASN 72 HB2 -0.00 0.03 0.21 -0.04 2.88 3.08 2jw2A3 ASN 72 HB3 -0.01 0.09 0.14 -0.04 2.79 2.98 2jw2A3 ASN 72 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.96 2jw2A3 ASN 72 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 2jw2A3 THR 73 H 0.03 0.22 -0.85 -0.55 8.28 7.13 2jw2A3 THR 73 HA 0.00 0.05 0.54 -0.75 4.39 4.23 2jw2A3 THR 73 HB -0.02 0.08 0.24 -0.04 4.32 4.57 2jw2A3 THR 73 HG23 -0.04 -0.04 -0.11 -0.04 1.22 0.98 2jw2A3 LEU 74 H 0.03 0.70 0.17 -0.55 8.37 8.73 2jw2A3 LEU 74 HA -0.09 -0.03 0.39 -0.75 4.35 3.87 2jw2A3 LEU 74 HB2 0.01 0.13 0.14 -0.04 1.64 1.89 2jw2A3 LEU 74 HB3 -0.68 -0.01 -0.06 -0.04 1.64 0.85 2jw2A3 LEU 74 HG -0.25 -0.02 0.15 -0.04 1.64 1.48 2jw2A3 LEU 74 HD13 -0.57 -0.00 -0.07 -0.04 0.93 0.25 2jw2A3 LEU 74 HD23 -0.80 -0.04 -0.02 -0.04 0.89 -0.00 2jw2A3 ASN 75 H 0.21 0.62 -0.38 -0.55 8.53 8.43 2jw2A3 ASN 75 HA 0.23 0.00 0.23 -0.75 4.76 4.47 2jw2A3 ASN 75 HB2 0.10 0.11 -0.03 -0.04 2.88 3.01 2jw2A3 ASN 75 HB3 0.10 -0.06 -0.02 -0.04 2.79 2.76 2jw2A3 ASN 75 HD21 0.05 -0.08 -0.17 -0.04 7.03 6.78 2jw2A3 ASN 75 HD22 0.03 -0.07 -0.17 -0.04 7.74 7.49 2jw2A3 LYS 76 H 0.06 0.53 -0.55 -0.55 8.42 7.90 2jw2A3 LYS 76 HA 0.04 0.12 0.66 -0.75 4.32 4.39 2jw2A3 LYS 76 HB2 0.02 0.03 0.12 -0.04 1.87 2.01 2jw2A3 LYS 76 HB3 0.02 0.09 0.14 -0.04 1.79 2.00 2jw2A3 LYS 76 HG2 0.01 -0.07 -0.06 -0.04 1.46 1.31 2jw2A3 LYS 76 HG3 0.02 0.02 0.13 -0.04 1.46 1.59 2jw2A3 LYS 76 HD2 0.01 -0.01 0.05 -0.04 1.69 1.69 2jw2A3 LYS 76 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 2jw2A3 LYS 76 HE2 0.01 0.10 0.06 -0.04 2.99 3.12 2jw2A3 LYS 76 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 2jw2A3 CYS 77 H 0.04 0.33 -0.09 -0.55 8.50 8.24 2jw2A3 CYS 77 HA 0.03 0.08 0.74 -0.75 4.58 4.68 2jw2A3 CYS 77 HB2 0.03 0.03 0.02 -0.04 2.97 3.00 2jw2A3 CYS 77 HB3 0.01 -0.09 0.06 -0.04 2.97 2.91 2jw2A3 ALA 78 H 0.09 0.59 -0.08 -0.55 8.40 8.46 2jw2A3 ALA 78 HA 0.06 0.04 0.50 -0.75 4.34 4.18 2jw2A3 ALA 78 HB3 0.11 0.03 0.08 -0.04 1.41 1.60 2jw2A3 SER 79 H 0.04 0.03 -0.97 -0.55 8.46 7.02 2jw2A3 SER 79 HA 0.01 0.18 0.75 -0.75 4.49 4.67 2jw2A3 SER 79 HB2 0.02 0.16 -0.15 -0.04 3.95 3.94 2jw2A3 SER 79 HB3 0.02 -0.05 0.05 -0.04 3.93 3.91 2jw2A3 MET 80 H 0.02 0.22 -0.30 -0.55 8.47 7.87 2jw2A3 MET 80 HA 0.02 -0.08 0.37 -0.75 4.52 4.07 2jw2A3 MET 80 HB2 -0.00 0.17 0.11 -0.04 2.15 2.39 2jw2A3 MET 80 HB3 0.00 -0.09 0.04 -0.04 2.03 1.94 2jw2A3 MET 80 HG2 -0.02 0.04 -0.53 -0.04 2.63 2.09 2jw2A3 MET 80 HG3 -0.02 -0.02 -0.11 -0.04 2.56 2.37 2jw2A3 MET 80 HE3 -0.06 -0.00 -0.03 -0.04 2.10 1.96 2jw2A3 LYS 81 H 0.01 0.01 0.01 -0.55 8.42 7.90 2jw2A3 LYS 81 HA 0.01 -0.01 0.18 -0.75 4.32 3.75 2jw2A3 LYS 81 HB2 0.01 -0.07 -0.21 -0.04 1.87 1.56 2jw2A3 LYS 81 HB3 0.01 0.16 0.06 -0.04 1.79 1.98 2jw2A3 LYS 81 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 2jw2A3 LYS 81 HG3 0.01 -0.04 0.04 -0.04 1.46 1.42 2jw2A3 LYS 81 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 2jw2A3 LYS 81 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 2jw2A3 LYS 81 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2jw2A3 LYS 81 HE3 0.00 0.01 0.02 -0.04 2.99 2.98