============================================================================= 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. PHE 18 1.000 10.820 7.283 -3.109 -99.200 -91.000 PHE 24 1.000 3.005 14.670 -5.161 -99.200 -91.000 HIS 26 0.900 2.212 6.158 0.497 -99.200 -91.000 PHE 29 1.000 7.005 2.762 0.050 -99.200 -91.000 PHE 30 1.000 1.451 -0.436 -4.357 -99.200 -91.000 PHE 47 1.000 -6.482 -5.153 1.808 -99.200 -91.000 HIS 48 0.900 -6.353 -11.464 7.509 -99.200 -91.000 PHE 57 1.000 -14.643 -4.218 -0.201 -99.200 -91.000 PHE 70 1.000 3.273 1.374 2.599 -99.200 -91.000 PHE 102 1.000 -2.703 -4.485 -0.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwwA12 SER 1 HA 0.02 -0.02 0.24 -0.75 4.49 3.97 2jwwA12 SER 1 HB2 0.02 -0.00 0.10 -0.04 3.95 4.02 2jwwA12 SER 1 HB3 0.02 -0.08 0.01 -0.04 3.93 3.84 2jwwA12 MET 2 H 0.04 0.24 0.06 -0.55 8.47 8.26 2jwwA12 MET 2 HA 0.03 0.15 0.77 -0.75 4.52 4.72 2jwwA12 MET 2 HB2 0.05 0.03 0.07 -0.04 2.15 2.26 2jwwA12 MET 2 HB3 0.06 0.07 0.08 -0.04 2.03 2.20 2jwwA12 MET 2 HG2 0.07 0.03 0.07 -0.04 2.63 2.75 2jwwA12 MET 2 HG3 0.04 -0.13 0.19 -0.04 2.56 2.62 2jwwA12 MET 2 HE3 0.05 0.01 -0.17 -0.04 2.10 1.95 2jwwA12 THR 3 H 0.03 0.16 -0.52 -0.55 8.28 7.40 2jwwA12 THR 3 HA 0.03 0.18 0.51 -0.75 4.39 4.35 2jwwA12 THR 3 HB 0.02 0.02 -0.03 -0.04 4.32 4.29 2jwwA12 THR 3 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 2jwwA12 ASP 4 H 0.02 0.06 -0.22 -0.55 8.40 7.71 2jwwA12 ASP 4 HA 0.01 0.16 0.66 -0.75 4.63 4.71 2jwwA12 ASP 4 HB2 0.01 0.01 0.00 -0.04 2.71 2.70 2jwwA12 ASP 4 HB3 0.01 0.02 0.04 -0.04 2.70 2.72 2jwwA12 LEU 5 H 0.02 -0.06 -0.15 -0.55 8.37 7.62 2jwwA12 LEU 5 HA 0.01 0.12 0.51 -0.75 4.35 4.24 2jwwA12 LEU 5 HB2 0.02 -0.01 0.11 -0.04 1.64 1.72 2jwwA12 LEU 5 HB3 0.02 -0.00 0.03 -0.04 1.64 1.65 2jwwA12 LEU 5 HG 0.01 0.02 0.01 -0.04 1.64 1.64 2jwwA12 LEU 5 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 2jwwA12 LEU 5 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 2jwwA12 LEU 6 H 0.02 0.18 -0.04 -0.55 8.37 7.98 2jwwA12 LEU 6 HA 0.00 0.03 0.48 -0.75 4.35 4.11 2jwwA12 LEU 6 HB2 0.01 0.27 0.07 -0.04 1.64 1.95 2jwwA12 LEU 6 HB3 -0.03 0.05 -0.05 -0.04 1.64 1.57 2jwwA12 LEU 6 HG 0.03 -0.09 -0.02 -0.04 1.64 1.51 2jwwA12 LEU 6 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.87 2jwwA12 LEU 6 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2jwwA12 SER 7 H -0.02 0.13 0.15 -0.55 8.46 8.17 2jwwA12 SER 7 HA -0.01 0.06 0.38 -0.75 4.49 4.17 2jwwA12 SER 7 HB2 -0.03 -0.23 0.10 -0.04 3.95 3.74 2jwwA12 SER 7 HB3 -0.02 0.08 0.17 -0.04 3.93 4.12 2jwwA12 ALA 8 H -0.00 0.19 0.25 -0.55 8.40 8.29 2jwwA12 ALA 8 HA 0.01 0.12 0.42 -0.75 4.34 4.13 2jwwA12 ALA 8 HB3 0.01 0.05 0.16 -0.04 1.41 1.59 2jwwA12 GLU 9 H -0.01 0.09 -0.09 -0.55 8.60 8.04 2jwwA12 GLU 9 HA 0.00 0.10 0.47 -0.75 4.29 4.11 2jwwA12 GLU 9 HB2 -0.01 0.05 0.04 -0.04 2.09 2.12 2jwwA12 GLU 9 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 2jwwA12 GLU 9 HG2 -0.02 -0.13 0.05 -0.04 2.34 2.20 2jwwA12 GLU 9 HG3 -0.03 0.10 -0.19 -0.04 2.34 2.19 2jwwA12 ASP 10 H -0.03 0.01 -0.24 -0.55 8.40 7.59 2jwwA12 ASP 10 HA -0.07 0.04 0.36 -0.75 4.63 4.20 2jwwA12 ASP 10 HB2 -0.07 0.18 0.05 -0.04 2.71 2.83 2jwwA12 ASP 10 HB3 -0.12 0.10 -0.53 -0.04 2.70 2.11 2jwwA12 ILE 11 H -0.04 0.52 -0.16 -0.55 8.25 8.02 2jwwA12 ILE 11 HA -0.06 -0.06 0.45 -0.75 4.18 3.75 2jwwA12 ILE 11 HB 0.03 0.05 0.12 -0.04 1.89 2.04 2jwwA12 ILE 11 HG12 -0.10 -0.06 0.03 -0.04 1.49 1.31 2jwwA12 ILE 11 HG13 -0.05 0.28 0.04 -0.04 1.21 1.45 2jwwA12 ILE 11 HG23 0.13 -0.03 -0.10 -0.04 0.93 0.89 2jwwA12 ILE 11 HD13 0.02 -0.04 -0.11 -0.04 0.88 0.70 2jwwA12 LYS 12 H 0.03 0.51 -0.05 -0.55 8.42 8.36 2jwwA12 LYS 12 HA 0.08 0.03 0.38 -0.75 4.32 4.06 2jwwA12 LYS 12 HB2 0.03 0.04 0.20 -0.04 1.87 2.09 2jwwA12 LYS 12 HB3 0.04 -0.04 0.02 -0.04 1.79 1.77 2jwwA12 LYS 12 HG2 0.05 -0.03 0.05 -0.04 1.46 1.48 2jwwA12 LYS 12 HG3 0.04 0.14 0.15 -0.04 1.46 1.74 2jwwA12 LYS 12 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.61 2jwwA12 LYS 12 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 2jwwA12 LYS 12 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2jwwA12 LYS 12 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2jwwA12 LYS 13 H 0.02 0.87 -0.07 -0.55 8.42 8.68 2jwwA12 LYS 13 HA 0.02 0.00 0.38 -0.75 4.32 3.97 2jwwA12 LYS 13 HB2 -0.03 0.09 0.12 -0.04 1.87 2.00 2jwwA12 LYS 13 HB3 -0.03 -0.08 -0.03 -0.04 1.79 1.61 2jwwA12 LYS 13 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.36 2jwwA12 LYS 13 HG3 -0.00 0.02 0.12 -0.04 1.46 1.55 2jwwA12 LYS 13 HD2 -0.02 -0.06 -0.06 -0.04 1.69 1.51 2jwwA12 LYS 13 HD3 -0.03 -0.15 -0.52 -0.04 1.68 0.95 2jwwA12 LYS 13 HE2 -0.04 -0.04 -0.07 -0.04 2.99 2.80 2jwwA12 LYS 13 HE3 -0.05 0.06 -0.08 -0.04 2.99 2.88 2jwwA12 ALA 14 H 0.00 0.89 -0.05 -0.55 8.40 8.70 2jwwA12 ALA 14 HA 0.00 -0.09 0.33 -0.75 4.34 3.83 2jwwA12 ALA 14 HB3 -0.12 0.01 -0.18 -0.04 1.41 1.08 2jwwA12 ILE 15 H 0.27 0.82 -0.16 -0.55 8.25 8.63 2jwwA12 ILE 15 HA 0.42 -0.14 0.31 -0.75 4.18 4.02 2jwwA12 ILE 15 HB 0.19 0.15 0.17 -0.04 1.89 2.36 2jwwA12 ILE 15 HG12 0.50 -0.02 0.07 -0.04 1.49 2.00 2jwwA12 ILE 15 HG13 0.28 -0.02 -0.09 -0.04 1.21 1.34 2jwwA12 ILE 15 HG23 0.13 -0.01 -0.44 -0.04 0.93 0.57 2jwwA12 ILE 15 HD13 0.39 -0.10 -0.24 -0.04 0.88 0.89 2jwwA12 GLY 16 H 0.14 0.49 -0.21 -0.55 8.43 8.30 2jwwA12 GLY 16 HA2 0.10 0.14 0.71 -0.51 4.01 4.45 2jwwA12 GLY 16 HA3 0.08 -0.00 0.30 -0.51 4.01 3.88 2jwwA12 ALA 17 H 0.15 0.31 -0.31 -0.55 8.40 8.00 2jwwA12 ALA 17 HA 0.04 -0.00 0.45 -0.75 4.34 4.08 2jwwA12 ALA 17 HB3 -0.10 -0.05 0.05 -0.04 1.41 1.27 2jwwA12 PHE 18 H 0.51 0.40 -0.10 -0.55 8.34 8.60 2jwwA12 PHE 18 HA 0.04 0.15 0.81 -0.75 4.62 4.86 2jwwA12 PHE 18 HB2 0.04 -0.12 0.02 -0.04 3.15 3.05 2jwwA12 PHE 18 HB3 0.05 0.15 -0.22 -0.04 3.06 3.00 2jwwA12 PHE 18 HD2 0.10 0.14 0.10 -0.04 7.28 7.59 2jwwA12 PHE 18 HE2 0.25 0.04 -0.01 -0.04 7.38 7.61 2jwwA12 PHE 18 HZ 0.15 -0.08 -0.30 -0.04 7.32 7.05 2jwwA12 THR 19 H 0.11 0.25 0.08 -0.55 8.28 8.17 2jwwA12 THR 19 HA -0.01 0.19 0.49 -0.75 4.39 4.30 2jwwA12 THR 19 HB 0.01 -0.05 0.10 -0.04 4.32 4.34 2jwwA12 THR 19 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 2jwwA12 ALA 20 H -0.02 0.17 0.01 -0.55 8.40 8.02 2jwwA12 ALA 20 HA -0.05 0.09 0.30 -0.75 4.34 3.93 2jwwA12 ALA 20 HB3 -0.05 0.04 0.04 -0.04 1.41 1.40 2jwwA12 ALA 21 H -0.42 0.12 -0.71 -0.55 8.40 6.85 2jwwA12 ALA 21 HA -0.28 0.05 0.46 -0.75 4.34 3.81 2jwwA12 ALA 21 HB3 -1.67 0.06 0.05 -0.04 1.41 -0.19 2jwwA12 ASP 22 H -0.42 0.39 0.02 -0.55 8.40 7.83 2jwwA12 ASP 22 HA -0.78 -0.07 0.19 -0.75 4.63 3.22 2jwwA12 ASP 22 HB2 -0.21 0.12 0.12 -0.04 2.71 2.70 2jwwA12 ASP 22 HB3 -0.21 -0.04 0.04 -0.04 2.70 2.45 2jwwA12 SER 23 H -0.20 0.67 -0.50 -0.55 8.46 7.89 2jwwA12 SER 23 HA -0.09 -0.01 0.38 -0.75 4.49 4.01 2jwwA12 SER 23 HB2 -0.05 -0.04 -0.11 -0.04 3.95 3.71 2jwwA12 SER 23 HB3 -0.06 -0.06 -0.07 -0.04 3.93 3.70 2jwwA12 PHE 24 H -0.03 0.46 -0.25 -0.55 8.34 7.97 2jwwA12 PHE 24 HA -0.07 0.05 0.76 -0.75 4.62 4.60 2jwwA12 PHE 24 HB2 -0.08 -0.02 0.11 -0.04 3.15 3.11 2jwwA12 PHE 24 HB3 -0.12 -0.04 0.27 -0.04 3.06 3.13 2jwwA12 PHE 24 HD2 -0.04 -0.02 -0.01 -0.04 7.28 7.17 2jwwA12 PHE 24 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.29 2jwwA12 PHE 24 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 2jwwA12 ASP 25 H 0.03 0.45 0.25 -0.55 8.40 8.57 2jwwA12 ASP 25 HA -0.15 0.05 0.77 -0.75 4.63 4.55 2jwwA12 ASP 25 HB2 -0.28 0.11 -0.19 -0.04 2.71 2.32 2jwwA12 ASP 25 HB3 0.10 -0.04 0.10 -0.04 2.70 2.81 2jwwA12 HIS 26 H 0.09 0.18 0.06 -0.55 8.41 8.20 2jwwA12 HIS 26 HA 0.18 0.09 0.36 -0.75 4.63 4.50 2jwwA12 HIS 26 HB2 0.23 -0.01 0.04 -0.04 3.26 3.49 2jwwA12 HIS 26 HB3 0.36 0.01 0.03 -0.04 3.20 3.56 2jwwA12 HIS 26 HD2 -0.16 -0.02 -0.01 -0.04 6.97 6.73 2jwwA12 HIS 26 HE1 -0.00 -0.07 -0.26 -0.04 7.75 7.37 2jwwA12 LYS 27 H 0.14 0.05 -0.52 -0.55 8.42 7.54 2jwwA12 LYS 27 HA 0.12 0.08 0.31 -0.75 4.32 4.07 2jwwA12 LYS 27 HB2 0.08 -0.06 0.00 -0.04 1.87 1.85 2jwwA12 LYS 27 HB3 0.08 0.11 -0.09 -0.04 1.79 1.85 2jwwA12 LYS 27 HG2 0.02 0.08 -0.07 -0.04 1.46 1.45 2jwwA12 LYS 27 HG3 -0.01 0.11 -0.10 -0.04 1.46 1.42 2jwwA12 LYS 27 HD2 0.04 -0.16 -0.06 -0.04 1.69 1.47 2jwwA12 LYS 27 HD3 0.01 0.03 -0.12 -0.04 1.68 1.56 2jwwA12 LYS 27 HE2 -0.12 -0.04 -0.16 -0.04 2.99 2.62 2jwwA12 LYS 27 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.86 2jwwA12 LYS 28 H 0.15 0.20 -0.17 -0.55 8.42 8.04 2jwwA12 LYS 28 HA 0.16 0.14 0.41 -0.75 4.32 4.28 2jwwA12 LYS 28 HB2 0.18 0.01 0.10 -0.04 1.87 2.11 2jwwA12 LYS 28 HB3 0.38 0.03 -0.02 -0.04 1.79 2.14 2jwwA12 LYS 28 HG2 0.13 -0.03 0.03 -0.04 1.46 1.55 2jwwA12 LYS 28 HG3 0.16 0.02 0.02 -0.04 1.46 1.62 2jwwA12 LYS 28 HD2 0.11 0.04 -0.01 -0.04 1.69 1.79 2jwwA12 LYS 28 HD3 0.15 -0.02 0.02 -0.04 1.68 1.80 2jwwA12 LYS 28 HE2 0.10 -0.05 -0.12 -0.04 2.99 2.88 2jwwA12 LYS 28 HE3 0.08 0.02 -0.05 -0.04 2.99 3.00 2jwwA12 PHE 29 H 0.32 0.17 -0.27 -0.55 8.34 8.01 2jwwA12 PHE 29 HA 0.42 0.05 0.38 -0.75 4.62 4.71 2jwwA12 PHE 29 HB2 0.11 -0.01 0.03 -0.04 3.15 3.23 2jwwA12 PHE 29 HB3 0.17 0.03 0.09 -0.04 3.06 3.30 2jwwA12 PHE 29 HD2 0.12 0.06 -0.14 -0.04 7.28 7.28 2jwwA12 PHE 29 HE2 -0.91 0.03 -0.37 -0.04 7.38 6.09 2jwwA12 PHE 29 HZ 0.01 0.08 -0.12 -0.04 7.32 7.24 2jwwA12 PHE 30 H 0.36 0.84 -0.33 -0.55 8.34 8.65 2jwwA12 PHE 30 HA -0.20 -0.05 0.33 -0.75 4.62 3.93 2jwwA12 PHE 30 HB2 0.05 0.15 0.15 -0.04 3.15 3.46 2jwwA12 PHE 30 HB3 -0.03 0.04 -0.02 -0.04 3.06 3.01 2jwwA12 PHE 30 HD2 -0.03 -0.04 -0.11 -0.04 7.28 7.06 2jwwA12 PHE 30 HE2 -0.13 0.00 -0.13 -0.04 7.38 7.09 2jwwA12 PHE 30 HZ -0.49 0.02 -0.10 -0.04 7.32 6.71 2jwwA12 GLN 31 H 0.12 0.46 -0.49 -0.55 8.47 8.02 2jwwA12 GLN 31 HA 0.03 0.00 0.62 -0.75 4.36 4.25 2jwwA12 GLN 31 HB2 0.04 0.06 0.12 -0.04 2.15 2.33 2jwwA12 GLN 31 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 2jwwA12 GLN 31 HG2 0.07 -0.08 -0.01 -0.04 2.40 2.33 2jwwA12 GLN 31 HG3 0.11 0.18 0.23 -0.04 2.39 2.87 2jwwA12 GLN 31 HE21 0.02 -0.11 -0.04 -0.04 6.97 6.80 2jwwA12 GLN 31 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 2jwwA12 MET 32 H -0.03 0.43 0.09 -0.55 8.47 8.41 2jwwA12 MET 32 HA -0.11 0.08 0.48 -0.75 4.52 4.21 2jwwA12 MET 32 HB2 -0.13 0.02 0.06 -0.04 2.15 2.06 2jwwA12 MET 32 HB3 -0.21 0.00 0.08 -0.04 2.03 1.86 2jwwA12 MET 32 HG2 0.21 0.09 -0.10 -0.04 2.63 2.78 2jwwA12 MET 32 HG3 -0.38 -0.03 -0.05 -0.04 2.56 2.06 2jwwA12 MET 32 HE3 -0.13 0.01 -0.03 -0.04 2.10 1.90 2jwwA12 VAL 33 H -0.53 0.90 -0.04 -0.55 8.24 8.02 2jwwA12 VAL 33 HA -0.42 0.16 0.04 -0.75 4.13 3.16 2jwwA12 VAL 33 HB -2.33 0.00 -0.03 -0.04 2.12 -0.28 2jwwA12 VAL 33 HG13 -0.70 -0.06 -0.10 -0.04 0.97 0.06 2jwwA12 VAL 33 HG23 -0.40 -0.02 -0.09 -0.04 0.95 0.40 2jwwA12 GLY 34 H -0.21 0.23 -0.68 -0.55 8.43 7.21 2jwwA12 GLY 34 HA2 -0.08 0.10 0.29 -0.51 4.01 3.81 2jwwA12 GLY 34 HA3 -0.10 0.11 0.69 -0.51 4.01 4.21 2jwwA12 LEU 35 H -0.22 0.28 -0.04 -0.55 8.37 7.84 2jwwA12 LEU 35 HA -0.07 0.04 0.41 -0.75 4.35 3.97 2jwwA12 LEU 35 HB2 -0.40 0.21 0.20 -0.04 1.64 1.61 2jwwA12 LEU 35 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 2jwwA12 LEU 35 HG -0.37 0.00 -0.07 -0.04 1.64 1.17 2jwwA12 LEU 35 HD13 -1.63 -0.01 -0.04 -0.04 0.93 -0.79 2jwwA12 LEU 35 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.79 2jwwA12 LYS 36 H 0.03 0.19 -0.07 -0.55 8.42 8.01 2jwwA12 LYS 36 HA 0.06 0.14 0.52 -0.75 4.32 4.28 2jwwA12 LYS 36 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 2jwwA12 LYS 36 HB3 0.02 0.04 0.02 -0.04 1.79 1.83 2jwwA12 LYS 36 HG2 0.01 0.19 0.03 -0.04 1.46 1.65 2jwwA12 LYS 36 HG3 0.16 -0.10 -0.08 -0.04 1.46 1.40 2jwwA12 LYS 36 HD2 0.03 -0.08 -0.10 -0.04 1.69 1.49 2jwwA12 LYS 36 HD3 0.12 -0.01 -0.36 -0.04 1.68 1.39 2jwwA12 LYS 36 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2jwwA12 LYS 36 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 2jwwA12 LYS 37 H -0.01 -0.08 -0.54 -0.55 8.42 7.23 2jwwA12 LYS 37 HA -0.01 0.01 0.35 -0.75 4.32 3.93 2jwwA12 LYS 37 HB2 -0.03 -0.12 0.22 -0.04 1.87 1.89 2jwwA12 LYS 37 HB3 -0.02 0.04 0.21 -0.04 1.79 1.98 2jwwA12 LYS 37 HG2 -0.02 -0.00 0.08 -0.04 1.46 1.48 2jwwA12 LYS 37 HG3 -0.02 -0.08 0.09 -0.04 1.46 1.40 2jwwA12 LYS 37 HD2 -0.01 0.00 -0.25 -0.04 1.69 1.39 2jwwA12 LYS 37 HD3 -0.01 0.04 -0.08 -0.04 1.68 1.59 2jwwA12 LYS 37 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2jwwA12 LYS 37 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2jwwA12 LYS 38 H 0.01 0.20 -0.16 -0.55 8.42 7.90 2jwwA12 LYS 38 HA 0.01 0.12 0.70 -0.75 4.32 4.40 2jwwA12 LYS 38 HB2 0.03 0.02 0.03 -0.04 1.87 1.91 2jwwA12 LYS 38 HB3 0.02 -0.13 0.12 -0.04 1.79 1.76 2jwwA12 LYS 38 HG2 0.00 -0.06 -0.04 -0.04 1.46 1.32 2jwwA12 LYS 38 HG3 0.01 0.04 -0.09 -0.04 1.46 1.38 2jwwA12 LYS 38 HD2 0.01 0.11 0.02 -0.04 1.69 1.79 2jwwA12 LYS 38 HD3 0.01 -0.11 0.07 -0.04 1.68 1.61 2jwwA12 LYS 38 HE2 0.00 0.10 -0.06 -0.04 2.99 3.00 2jwwA12 LYS 38 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2jwwA12 SER 39 H 0.02 0.06 0.17 -0.55 8.46 8.17 2jwwA12 SER 39 HA 0.02 0.24 0.49 -0.75 4.49 4.49 2jwwA12 SER 39 HB2 0.02 -0.02 0.17 -0.04 3.95 4.08 2jwwA12 SER 39 HB3 0.01 0.14 0.17 -0.04 3.93 4.21 2jwwA12 ALA 40 H 0.03 0.23 0.21 -0.55 8.40 8.31 2jwwA12 ALA 40 HA 0.09 0.16 0.40 -0.75 4.34 4.22 2jwwA12 ALA 40 HB3 0.03 0.04 0.17 -0.04 1.41 1.62 2jwwA12 ASP 41 H 0.04 0.02 -0.49 -0.55 8.40 7.41 2jwwA12 ASP 41 HA 0.04 0.12 0.41 -0.75 4.63 4.44 2jwwA12 ASP 41 HB2 0.02 -0.04 0.03 -0.04 2.71 2.68 2jwwA12 ASP 41 HB3 0.02 0.06 -0.02 -0.04 2.70 2.72 2jwwA12 ASP 42 H 0.05 0.20 -0.18 -0.55 8.40 7.92 2jwwA12 ASP 42 HA 0.04 0.08 0.42 -0.75 4.63 4.42 2jwwA12 ASP 42 HB2 0.04 0.11 0.08 -0.04 2.71 2.91 2jwwA12 ASP 42 HB3 0.04 0.02 -0.03 -0.04 2.70 2.68 2jwwA12 VAL 43 H 0.10 0.48 -0.12 -0.55 8.24 8.15 2jwwA12 VAL 43 HA 0.16 0.00 0.33 -0.75 4.13 3.86 2jwwA12 VAL 43 HB 0.43 -0.07 0.00 -0.04 2.12 2.44 2jwwA12 VAL 43 HG13 0.10 0.02 0.05 -0.04 0.97 1.09 2jwwA12 VAL 43 HG23 0.27 0.00 -0.00 -0.04 0.95 1.18 2jwwA12 LYS 44 H 0.17 0.42 -0.50 -0.55 8.42 7.95 2jwwA12 LYS 44 HA -0.08 -0.05 0.25 -0.75 4.32 3.68 2jwwA12 LYS 44 HB2 0.06 0.24 0.14 -0.04 1.87 2.27 2jwwA12 LYS 44 HB3 0.01 -0.08 -0.01 -0.04 1.79 1.66 2jwwA12 LYS 44 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 2jwwA12 LYS 44 HG3 0.17 0.14 0.01 -0.04 1.46 1.73 2jwwA12 LYS 44 HD2 0.05 -0.08 -0.21 -0.04 1.69 1.40 2jwwA12 LYS 44 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 2jwwA12 LYS 44 HE2 -0.01 0.19 0.08 -0.04 2.99 3.20 2jwwA12 LYS 44 HE3 0.03 -0.10 0.00 -0.04 2.99 2.88 2jwwA12 LYS 45 H 0.05 0.50 -0.61 -0.55 8.42 7.81 2jwwA12 LYS 45 HA 0.03 0.02 0.39 -0.75 4.32 3.99 2jwwA12 LYS 45 HB2 0.04 0.27 0.20 -0.04 1.87 2.34 2jwwA12 LYS 45 HB3 0.02 -0.04 -0.00 -0.04 1.79 1.73 2jwwA12 LYS 45 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 2jwwA12 LYS 45 HG3 0.02 0.14 0.12 -0.04 1.46 1.70 2jwwA12 LYS 45 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 2jwwA12 LYS 45 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2jwwA12 LYS 45 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2jwwA12 LYS 45 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 2jwwA12 VAL 46 H 0.05 0.38 -0.05 -0.55 8.24 8.08 2jwwA12 VAL 46 HA 0.03 0.03 0.35 -0.75 4.13 3.79 2jwwA12 VAL 46 HB 0.09 0.01 0.14 -0.04 2.12 2.32 2jwwA12 VAL 46 HG13 0.16 0.03 -0.10 -0.04 0.97 1.02 2jwwA12 VAL 46 HG23 0.09 -0.01 0.00 -0.04 0.95 0.98 2jwwA12 PHE 47 H -0.09 0.33 -0.71 -0.55 8.34 7.31 2jwwA12 PHE 47 HA -0.40 -0.04 0.29 -0.75 4.62 3.71 2jwwA12 PHE 47 HB2 -1.05 -0.03 0.08 -0.04 3.15 2.12 2jwwA12 PHE 47 HB3 -0.30 0.18 0.13 -0.04 3.06 3.03 2jwwA12 PHE 47 HD2 -0.55 0.05 -0.09 -0.04 7.28 6.65 2jwwA12 PHE 47 HE2 0.05 -0.06 -0.12 -0.04 7.38 7.21 2jwwA12 PHE 47 HZ 0.06 0.22 -0.03 -0.04 7.32 7.53 2jwwA12 HIS 48 H 0.10 0.46 -0.13 -0.55 8.41 8.29 2jwwA12 HIS 48 HA -0.16 0.16 0.37 -0.75 4.63 4.25 2jwwA12 HIS 48 HB2 -0.01 -0.05 0.09 -0.04 3.26 3.26 2jwwA12 HIS 48 HB3 -0.03 0.10 0.08 -0.04 3.20 3.31 2jwwA12 HIS 48 HD2 -0.04 0.03 -0.27 -0.04 6.97 6.64 2jwwA12 HIS 48 HE1 -0.03 -0.02 0.04 -0.04 7.75 7.70 2jwwA12 ILE 49 H 0.04 0.34 -0.21 -0.55 8.25 7.87 2jwwA12 ILE 49 HA 0.03 0.03 0.33 -0.75 4.18 3.81 2jwwA12 ILE 49 HB -0.00 0.10 0.17 -0.04 1.89 2.12 2jwwA12 ILE 49 HG12 0.04 0.22 -0.07 -0.04 1.49 1.64 2jwwA12 ILE 49 HG13 0.03 -0.09 -0.13 -0.04 1.21 0.98 2jwwA12 ILE 49 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.79 2jwwA12 ILE 49 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 2jwwA12 LEU 50 H -0.11 0.58 -0.21 -0.55 8.37 8.08 2jwwA12 LEU 50 HA -0.10 0.11 0.66 -0.75 4.35 4.26 2jwwA12 LEU 50 HB2 -0.10 0.06 0.08 -0.04 1.64 1.64 2jwwA12 LEU 50 HB3 -0.05 -0.06 0.06 -0.04 1.64 1.55 2jwwA12 LEU 50 HG -0.24 0.21 0.16 -0.04 1.64 1.74 2jwwA12 LEU 50 HD13 -0.24 -0.04 -0.28 -0.04 0.93 0.32 2jwwA12 LEU 50 HD23 0.05 -0.04 -0.13 -0.04 0.89 0.73 2jwwA12 ASP 51 H -0.35 0.70 -0.07 -0.55 8.40 8.12 2jwwA12 ASP 51 HA -0.29 0.05 0.85 -0.75 4.63 4.48 2jwwA12 ASP 51 HB2 -0.56 -0.15 0.03 -0.04 2.71 2.00 2jwwA12 ASP 51 HB3 -0.96 0.09 0.11 -0.04 2.70 1.90 2jwwA12 LYS 52 H -0.23 0.32 -0.19 -0.55 8.42 7.76 2jwwA12 LYS 52 HA -0.59 0.18 0.58 -0.75 4.32 3.74 2jwwA12 LYS 52 HB2 -0.18 -0.02 0.05 -0.04 1.87 1.68 2jwwA12 LYS 52 HB3 -0.20 0.21 0.04 -0.04 1.79 1.80 2jwwA12 LYS 52 HG2 -0.10 0.07 0.03 -0.04 1.46 1.42 2jwwA12 LYS 52 HG3 -0.13 -0.23 0.13 -0.04 1.46 1.19 2jwwA12 LYS 52 HD2 -0.07 -0.02 -0.04 -0.04 1.69 1.52 2jwwA12 LYS 52 HD3 -0.10 0.02 -0.50 -0.04 1.68 1.06 2jwwA12 LYS 52 HE2 -0.07 0.02 -0.05 -0.04 2.99 2.85 2jwwA12 LYS 52 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.90 2jwwA12 ASP 53 H -0.15 0.13 -0.01 -0.55 8.40 7.83 2jwwA12 ASP 53 HA -0.08 0.24 0.87 -0.75 4.63 4.90 2jwwA12 ASP 53 HB2 -0.06 0.04 -0.02 -0.04 2.71 2.63 2jwwA12 ASP 53 HB3 -0.07 0.01 0.06 -0.04 2.70 2.66 2jwwA12 LYS 54 H -0.16 0.19 -0.48 -0.55 8.42 7.42 2jwwA12 LYS 54 HA -0.06 0.04 0.31 -0.75 4.32 3.86 2jwwA12 LYS 54 HB2 -0.05 0.01 -0.47 -0.04 1.87 1.32 2jwwA12 LYS 54 HB3 -0.22 0.01 -0.05 -0.04 1.79 1.49 2jwwA12 LYS 54 HG2 -0.03 -0.22 -0.53 -0.04 1.46 0.65 2jwwA12 LYS 54 HG3 -0.05 -0.02 -0.33 -0.04 1.46 1.03 2jwwA12 LYS 54 HD2 -0.23 0.44 -0.10 -0.04 1.69 1.76 2jwwA12 LYS 54 HD3 -0.10 -0.21 -0.15 -0.04 1.68 1.18 2jwwA12 LYS 54 HE2 -0.05 -0.19 -0.04 -0.04 2.99 2.67 2jwwA12 LYS 54 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.86 2jwwA12 SER 55 H -0.05 0.03 -0.67 -0.55 8.46 7.22 2jwwA12 SER 55 HA -0.00 0.04 0.21 -0.75 4.49 3.98 2jwwA12 SER 55 HB2 0.05 0.25 0.41 -0.04 3.95 4.61 2jwwA12 SER 55 HB3 0.03 -0.05 0.20 -0.04 3.93 4.07 2jwwA12 GLY 56 H -0.04 0.06 -0.13 -0.55 8.43 7.78 2jwwA12 GLY 56 HA2 -0.16 -0.01 0.30 -0.51 4.01 3.63 2jwwA12 GLY 56 HA3 -0.05 0.21 0.62 -0.51 4.01 4.29 2jwwA12 PHE 57 H 0.09 0.33 -0.80 -0.55 8.34 7.41 2jwwA12 PHE 57 HA 0.18 -0.05 0.47 -0.75 4.62 4.47 2jwwA12 PHE 57 HB2 0.05 0.07 -0.21 -0.04 3.15 3.02 2jwwA12 PHE 57 HB3 0.08 -0.01 -0.17 -0.04 3.06 2.93 2jwwA12 PHE 57 HD2 0.07 -0.04 -0.23 -0.04 7.28 7.03 2jwwA12 PHE 57 HE2 0.04 -0.08 0.00 -0.04 7.38 7.30 2jwwA12 PHE 57 HZ 0.03 -0.02 0.01 -0.04 7.32 7.30 2jwwA12 ILE 58 H 0.34 0.41 0.16 -0.55 8.25 8.60 2jwwA12 ILE 58 HA 0.06 0.22 0.94 -0.75 4.18 4.65 2jwwA12 ILE 58 HB 0.14 -0.05 -0.01 -0.04 1.89 1.93 2jwwA12 ILE 58 HG12 -0.22 -0.03 -0.10 -0.04 1.49 1.11 2jwwA12 ILE 58 HG13 0.16 0.03 0.05 -0.04 1.21 1.42 2jwwA12 ILE 58 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.83 2jwwA12 ILE 58 HD13 -0.62 0.02 -0.06 -0.04 0.88 0.17 2jwwA12 GLU 59 H 0.05 0.21 0.15 -0.55 8.60 8.46 2jwwA12 GLU 59 HA 0.07 0.20 0.78 -0.75 4.29 4.58 2jwwA12 GLU 59 HB2 0.03 0.05 0.21 -0.04 2.09 2.33 2jwwA12 GLU 59 HB3 0.02 -0.12 0.06 -0.04 1.99 1.91 2jwwA12 GLU 59 HG2 0.02 0.06 -0.00 -0.04 2.34 2.38 2jwwA12 GLU 59 HG3 0.03 0.04 -0.04 -0.04 2.34 2.33 2jwwA12 GLU 60 H 0.06 0.36 0.24 -0.55 8.60 8.71 2jwwA12 GLU 60 HA 0.05 -0.01 0.32 -0.75 4.29 3.90 2jwwA12 GLU 60 HB2 0.03 -0.04 0.08 -0.04 2.09 2.13 2jwwA12 GLU 60 HB3 0.05 0.27 0.29 -0.04 1.99 2.56 2jwwA12 GLU 60 HG2 0.03 0.19 0.06 -0.04 2.34 2.59 2jwwA12 GLU 60 HG3 0.02 -0.29 0.02 -0.04 2.34 2.05 2jwwA12 ASP 61 H 0.02 0.02 -0.63 -0.55 8.40 7.27 2jwwA12 ASP 61 HA 0.01 0.11 0.42 -0.75 4.63 4.41 2jwwA12 ASP 61 HB2 0.01 -0.05 0.08 -0.04 2.71 2.70 2jwwA12 ASP 61 HB3 0.00 0.06 0.02 -0.04 2.70 2.74 2jwwA12 GLU 62 H 0.01 0.23 0.08 -0.55 8.60 8.37 2jwwA12 GLU 62 HA -0.01 0.20 0.73 -0.75 4.29 4.45 2jwwA12 GLU 62 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 2jwwA12 GLU 62 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 2jwwA12 GLU 62 HG2 0.01 -0.01 0.20 -0.04 2.34 2.49 2jwwA12 GLU 62 HG3 -0.01 -0.04 -0.15 -0.04 2.34 2.11 2jwwA12 LEU 63 H 0.01 0.72 -0.12 -0.55 8.37 8.43 2jwwA12 LEU 63 HA -0.01 0.00 0.28 -0.75 4.35 3.87 2jwwA12 LEU 63 HB2 0.05 -0.07 -0.66 -0.04 1.64 0.93 2jwwA12 LEU 63 HB3 0.04 0.15 -0.03 -0.04 1.64 1.76 2jwwA12 LEU 63 HG 0.09 0.02 -0.16 -0.04 1.64 1.55 2jwwA12 LEU 63 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 2jwwA12 LEU 63 HD23 0.17 0.00 -0.13 -0.04 0.89 0.88 2jwwA12 GLY 64 H -0.00 0.38 -0.45 -0.55 8.43 7.81 2jwwA12 GLY 64 HA2 -0.04 -0.13 0.34 -0.51 4.01 3.67 2jwwA12 GLY 64 HA3 -0.01 0.37 0.26 -0.51 4.01 4.11 2jwwA12 SER 65 H -0.04 0.46 -0.77 -0.55 8.46 7.57 2jwwA12 SER 65 HA -0.05 0.13 0.64 -0.75 4.49 4.46 2jwwA12 SER 65 HB2 -0.04 0.09 0.22 -0.04 3.95 4.18 2jwwA12 SER 65 HB3 -0.04 -0.01 0.04 -0.04 3.93 3.88 2jwwA12 ILE 66 H -0.06 0.40 0.12 -0.55 8.25 8.16 2jwwA12 ILE 66 HA -0.08 0.11 0.41 -0.75 4.18 3.86 2jwwA12 ILE 66 HB -0.08 -0.01 0.10 -0.04 1.89 1.86 2jwwA12 ILE 66 HG12 -0.14 0.06 0.01 -0.04 1.49 1.39 2jwwA12 ILE 66 HG13 -0.12 -0.15 -0.03 -0.04 1.21 0.87 2jwwA12 ILE 66 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.72 2jwwA12 ILE 66 HD13 -0.09 0.02 0.17 -0.04 0.88 0.94 2jwwA12 LEU 67 H -0.11 0.38 -0.59 -0.55 8.37 7.51 2jwwA12 LEU 67 HA -0.22 -0.01 0.37 -0.75 4.35 3.73 2jwwA12 LEU 67 HB2 -0.17 0.16 0.01 -0.04 1.64 1.60 2jwwA12 LEU 67 HB3 -0.45 -0.04 -0.04 -0.04 1.64 1.07 2jwwA12 LEU 67 HG -0.15 -0.09 -0.04 -0.04 1.64 1.32 2jwwA12 LEU 67 HD13 -0.28 -0.02 0.02 -0.04 0.93 0.61 2jwwA12 LEU 67 HD23 0.01 -0.06 -0.16 -0.04 0.89 0.64 2jwwA12 LYS 68 H -0.16 0.47 -0.61 -0.55 8.42 7.57 2jwwA12 LYS 68 HA -0.20 -0.01 0.02 -0.75 4.32 3.37 2jwwA12 LYS 68 HB2 -0.09 0.04 -0.06 -0.04 1.87 1.73 2jwwA12 LYS 68 HB3 -0.07 -0.01 -0.05 -0.04 1.79 1.61 2jwwA12 LYS 68 HG2 -0.08 -0.03 -0.07 -0.04 1.46 1.24 2jwwA12 LYS 68 HG3 -0.11 0.05 0.05 -0.04 1.46 1.41 2jwwA12 LYS 68 HD2 -0.05 -0.09 0.07 -0.04 1.69 1.57 2jwwA12 LYS 68 HD3 -0.06 0.06 0.05 -0.04 1.68 1.68 2jwwA12 LYS 68 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2jwwA12 LYS 68 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2jwwA12 GLY 69 H -0.14 0.43 -0.71 -0.55 8.43 7.46 2jwwA12 GLY 69 HA2 -0.03 0.05 0.33 -0.51 4.01 3.85 2jwwA12 GLY 69 HA3 -0.03 0.02 0.25 -0.51 4.01 3.74 2jwwA12 PHE 70 H -0.18 0.33 -0.12 -0.55 8.34 7.81 2jwwA12 PHE 70 HA 0.06 0.19 0.83 -0.75 4.62 4.94 2jwwA12 PHE 70 HB2 0.16 0.01 0.02 -0.04 3.15 3.29 2jwwA12 PHE 70 HB3 0.08 -0.03 0.01 -0.04 3.06 3.07 2jwwA12 PHE 70 HD2 0.09 0.01 -0.28 -0.04 7.28 7.07 2jwwA12 PHE 70 HE2 -0.27 -0.03 -0.03 -0.04 7.38 7.01 2jwwA12 PHE 70 HZ -0.73 -0.08 -0.02 -0.04 7.32 6.45 2jwwA12 SER 71 H -0.81 0.34 0.02 -0.55 8.46 7.46 2jwwA12 SER 71 HA 0.11 0.02 0.31 -0.75 4.49 4.18 2jwwA12 SER 71 HB2 -0.15 0.04 -0.15 -0.04 3.95 3.65 2jwwA12 SER 71 HB3 -0.41 -0.06 0.09 -0.04 3.93 3.51 2jwwA12 SER 72 H -0.02 0.32 -0.91 -0.55 8.46 7.31 2jwwA12 SER 72 HA -0.03 -0.05 0.29 -0.75 4.49 3.94 2jwwA12 SER 72 HB2 -0.01 0.22 0.04 -0.04 3.95 4.16 2jwwA12 SER 72 HB3 0.03 -0.03 -0.06 -0.04 3.93 3.83 2jwwA12 ASP 73 H 0.06 0.09 -0.73 -0.55 8.40 7.28 2jwwA12 ASP 73 HA 0.03 0.20 0.82 -0.75 4.63 4.92 2jwwA12 ASP 73 HB2 0.04 -0.01 -0.11 -0.04 2.71 2.59 2jwwA12 ASP 73 HB3 0.08 -0.01 -0.03 -0.04 2.70 2.70 2jwwA12 ALA 74 H 0.02 0.89 -0.14 -0.55 8.40 8.62 2jwwA12 ALA 74 HA 0.03 0.27 0.80 -0.75 4.34 4.69 2jwwA12 ALA 74 HB3 -0.01 -0.05 0.12 -0.04 1.41 1.43 2jwwA12 ARG 75 H -0.05 0.05 0.13 -0.55 8.46 8.04 2jwwA12 ARG 75 HA -0.02 0.25 0.86 -0.75 4.34 4.68 2jwwA12 ARG 75 HB2 -0.10 -0.13 -0.40 -0.04 1.90 1.23 2jwwA12 ARG 75 HB3 -0.04 0.03 -0.18 -0.04 1.80 1.56 2jwwA12 ARG 75 HG2 -0.05 -0.02 -0.22 -0.04 1.67 1.35 2jwwA12 ARG 75 HG3 -0.08 0.02 -0.17 -0.04 1.67 1.40 2jwwA12 ARG 75 HD2 -0.02 0.15 -0.03 -0.04 3.22 3.28 2jwwA12 ARG 75 HD3 -0.02 -0.04 -0.10 -0.04 3.22 3.03 2jwwA12 ASP 76 H -0.01 0.16 0.07 -0.55 8.40 8.08 2jwwA12 ASP 76 HA -0.07 0.10 0.79 -0.75 4.63 4.70 2jwwA12 ASP 76 HB2 -0.04 0.35 0.02 -0.04 2.71 2.99 2jwwA12 ASP 76 HB3 -0.05 0.03 -0.05 -0.04 2.70 2.60 2jwwA12 LEU 77 H -0.04 0.16 0.09 -0.55 8.37 8.03 2jwwA12 LEU 77 HA 0.26 -0.03 0.35 -0.75 4.35 4.18 2jwwA12 LEU 77 HB2 -0.07 0.00 0.07 -0.04 1.64 1.59 2jwwA12 LEU 77 HB3 -0.05 0.01 0.10 -0.04 1.64 1.66 2jwwA12 LEU 77 HG 0.06 -0.03 -0.11 -0.04 1.64 1.51 2jwwA12 LEU 77 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 2jwwA12 LEU 77 HD23 0.08 0.04 -0.42 -0.04 0.89 0.55 2jwwA12 SER 78 H 0.05 0.09 0.33 -0.55 8.46 8.39 2jwwA12 SER 78 HA 0.01 0.25 0.80 -0.75 4.49 4.79 2jwwA12 SER 78 HB2 -0.00 -0.06 0.21 -0.04 3.95 4.06 2jwwA12 SER 78 HB3 -0.00 -0.12 0.28 -0.04 3.93 4.04 2jwwA12 ALA 79 H -0.00 0.24 0.19 -0.55 8.40 8.28 2jwwA12 ALA 79 HA -0.01 0.09 0.40 -0.75 4.34 4.07 2jwwA12 ALA 79 HB3 -0.01 0.04 0.15 -0.04 1.41 1.55 2jwwA12 LYS 80 H -0.03 0.15 -0.06 -0.55 8.42 7.92 2jwwA12 LYS 80 HA -0.09 0.09 0.42 -0.75 4.32 3.98 2jwwA12 LYS 80 HB2 -0.12 0.04 0.20 -0.04 1.87 1.96 2jwwA12 LYS 80 HB3 -0.29 0.12 0.13 -0.04 1.79 1.70 2jwwA12 LYS 80 HG2 -0.05 0.00 0.09 -0.04 1.46 1.47 2jwwA12 LYS 80 HG3 -0.03 -0.10 0.14 -0.04 1.46 1.44 2jwwA12 LYS 80 HD2 0.01 0.21 0.15 -0.04 1.69 2.02 2jwwA12 LYS 80 HD3 0.04 -0.01 0.09 -0.04 1.68 1.77 2jwwA12 LYS 80 HE2 0.03 -0.03 0.06 -0.04 2.99 3.01 2jwwA12 LYS 80 HE3 0.11 0.01 0.02 -0.04 2.99 3.10 2jwwA12 GLU 81 H -0.04 0.15 -0.15 -0.55 8.60 8.01 2jwwA12 GLU 81 HA -0.03 -0.04 0.62 -0.75 4.29 4.09 2jwwA12 GLU 81 HB2 0.12 0.03 0.06 -0.04 2.09 2.26 2jwwA12 GLU 81 HB3 0.26 -0.12 0.11 -0.04 1.99 2.21 2jwwA12 GLU 81 HG2 -0.02 -0.02 -0.13 -0.04 2.34 2.12 2jwwA12 GLU 81 HG3 -0.10 0.29 -0.15 -0.04 2.34 2.34 2jwwA12 THR 82 H 0.00 0.66 -0.28 -0.55 8.28 8.12 2jwwA12 THR 82 HA 0.03 -0.05 0.50 -0.75 4.39 4.12 2jwwA12 THR 82 HB -0.00 0.11 0.19 -0.04 4.32 4.58 2jwwA12 THR 82 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 2jwwA12 LYS 83 H -0.02 0.72 -0.00 -0.55 8.42 8.56 2jwwA12 LYS 83 HA -0.01 0.06 0.55 -0.75 4.32 4.16 2jwwA12 LYS 83 HB2 -0.04 0.10 0.14 -0.04 1.87 2.03 2jwwA12 LYS 83 HB3 -0.02 0.00 0.01 -0.04 1.79 1.74 2jwwA12 LYS 83 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 2jwwA12 LYS 83 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.40 2jwwA12 LYS 83 HD2 -0.01 0.01 0.00 -0.04 1.69 1.66 2jwwA12 LYS 83 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 2jwwA12 LYS 83 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.82 2jwwA12 LYS 83 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2jwwA12 THR 84 H -0.05 0.38 -0.11 -0.55 8.28 7.96 2jwwA12 THR 84 HA -0.05 0.16 0.59 -0.75 4.39 4.34 2jwwA12 THR 84 HB -0.13 -0.18 0.17 -0.04 4.32 4.15 2jwwA12 THR 84 HG23 -0.12 -0.02 -0.10 -0.04 1.22 0.93 2jwwA12 LEU 85 H 0.01 0.13 0.25 -0.55 8.37 8.22 2jwwA12 LEU 85 HA 0.04 0.08 0.53 -0.75 4.35 4.25 2jwwA12 LEU 85 HB2 0.18 -0.22 0.15 -0.04 1.64 1.71 2jwwA12 LEU 85 HB3 0.15 0.15 0.22 -0.04 1.64 2.11 2jwwA12 LEU 85 HG 0.15 0.02 -0.28 -0.04 1.64 1.49 2jwwA12 LEU 85 HD13 0.29 -0.04 -0.11 -0.04 0.93 1.03 2jwwA12 LEU 85 HD23 0.23 0.00 -0.06 -0.04 0.89 1.02 2jwwA12 MET 86 H 0.05 0.78 0.19 -0.55 8.47 8.94 2jwwA12 MET 86 HA 0.07 -0.04 0.27 -0.75 4.52 4.07 2jwwA12 MET 86 HB2 0.04 0.32 0.22 -0.04 2.15 2.68 2jwwA12 MET 86 HB3 0.07 -0.04 0.00 -0.04 2.03 2.02 2jwwA12 MET 86 HG2 0.06 0.10 0.09 -0.04 2.63 2.84 2jwwA12 MET 86 HG3 0.05 -0.01 0.12 -0.04 2.56 2.68 2jwwA12 MET 86 HE3 0.13 -0.03 -0.19 -0.04 2.10 1.98 2jwwA12 ALA 87 H 0.01 0.50 -0.23 -0.55 8.40 8.14 2jwwA12 ALA 87 HA 0.01 -0.14 0.22 -0.75 4.34 3.68 2jwwA12 ALA 87 HB3 -0.00 0.10 0.04 -0.04 1.41 1.50 2jwwA12 ALA 88 H -0.00 0.04 -1.20 -0.55 8.40 6.69 2jwwA12 ALA 88 HA -0.03 0.13 0.57 -0.75 4.34 4.26 2jwwA12 ALA 88 HB3 -0.03 0.01 0.11 -0.04 1.41 1.45 2jwwA12 GLY 89 H -0.03 0.92 0.16 -0.55 8.43 8.94 2jwwA12 GLY 89 HA2 -0.15 -0.01 0.35 -0.51 4.01 3.69 2jwwA12 GLY 89 HA3 -0.06 -0.02 0.29 -0.51 4.01 3.71 2jwwA12 ASP 90 H 0.01 0.64 -0.47 -0.55 8.40 8.03 2jwwA12 ASP 90 HA 0.01 0.06 0.72 -0.75 4.63 4.67 2jwwA12 ASP 90 HB2 0.03 -0.10 0.22 -0.04 2.71 2.82 2jwwA12 ASP 90 HB3 0.06 -0.02 -0.15 -0.04 2.70 2.56 2jwwA12 LYS 91 H -0.03 0.47 -0.80 -0.55 8.42 7.51 2jwwA12 LYS 91 HA -0.02 0.17 0.37 -0.75 4.32 4.09 2jwwA12 LYS 91 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.85 2jwwA12 LYS 91 HB3 -0.04 0.23 0.12 -0.04 1.79 2.06 2jwwA12 LYS 91 HG2 -0.04 0.03 -0.02 -0.04 1.46 1.40 2jwwA12 LYS 91 HG3 -0.02 -0.18 -0.04 -0.04 1.46 1.18 2jwwA12 LYS 91 HD2 -0.01 0.06 -0.64 -0.04 1.69 1.05 2jwwA12 LYS 91 HD3 -0.02 0.02 -0.10 -0.04 1.68 1.53 2jwwA12 LYS 91 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2jwwA12 LYS 91 HE3 -0.01 -0.10 -0.08 -0.04 2.99 2.76 2jwwA12 ASP 92 H -0.01 -0.05 -0.74 -0.55 8.40 7.06 2jwwA12 ASP 92 HA -0.01 0.05 0.40 -0.75 4.63 4.32 2jwwA12 ASP 92 HB2 -0.00 0.02 0.05 -0.04 2.71 2.73 2jwwA12 ASP 92 HB3 0.00 -0.05 0.07 -0.04 2.70 2.67 2jwwA12 GLY 93 H -0.01 0.79 -0.15 -0.55 8.43 8.52 2jwwA12 GLY 93 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 2jwwA12 GLY 93 HA3 -0.01 0.15 0.63 -0.51 4.01 4.28 2jwwA12 ASP 94 H -0.01 0.17 0.15 -0.55 8.40 8.17 2jwwA12 ASP 94 HA -0.03 0.30 0.93 -0.75 4.63 5.07 2jwwA12 ASP 94 HB2 -0.03 0.01 0.09 -0.04 2.71 2.74 2jwwA12 ASP 94 HB3 -0.07 -0.02 0.11 -0.04 2.70 2.68 2jwwA12 GLY 95 H 0.00 0.11 0.02 -0.55 8.43 8.02 2jwwA12 GLY 95 HA2 0.01 0.04 0.20 -0.51 4.01 3.76 2jwwA12 GLY 95 HA3 0.01 0.15 0.47 -0.51 4.01 4.13 2jwwA12 LYS 96 H 0.02 0.08 -0.68 -0.55 8.42 7.28 2jwwA12 LYS 96 HA 0.09 0.03 0.97 -0.75 4.32 4.66 2jwwA12 LYS 96 HB2 0.03 -0.03 -0.10 -0.04 1.87 1.73 2jwwA12 LYS 96 HB3 0.11 0.35 0.07 -0.04 1.79 2.28 2jwwA12 LYS 96 HG2 0.03 -0.15 -0.19 -0.04 1.46 1.11 2jwwA12 LYS 96 HG3 -0.01 0.26 -0.15 -0.04 1.46 1.52 2jwwA12 LYS 96 HD2 -0.05 0.03 -0.10 -0.04 1.69 1.53 2jwwA12 LYS 96 HD3 0.04 -0.03 -0.19 -0.04 1.68 1.47 2jwwA12 LYS 96 HE2 0.01 -0.11 -0.04 -0.04 2.99 2.80 2jwwA12 LYS 96 HE3 -0.02 0.10 -0.02 -0.04 2.99 3.01 2jwwA12 ILE 97 H 0.20 0.25 0.15 -0.55 8.25 8.29 2jwwA12 ILE 97 HA 0.18 0.13 0.87 -0.75 4.18 4.60 2jwwA12 ILE 97 HB 0.35 -0.02 0.06 -0.04 1.89 2.23 2jwwA12 ILE 97 HG12 0.11 0.05 -0.25 -0.04 1.49 1.36 2jwwA12 ILE 97 HG13 0.14 -0.03 -0.18 -0.04 1.21 1.10 2jwwA12 ILE 97 HG23 0.36 -0.01 -0.27 -0.04 0.93 0.98 2jwwA12 ILE 97 HD13 0.15 0.01 -0.12 -0.04 0.88 0.88 2jwwA12 GLY 98 H 0.20 0.14 0.18 -0.55 8.43 8.41 2jwwA12 GLY 98 HA2 0.29 0.23 0.97 -0.51 4.01 4.98 2jwwA12 GLY 98 HA3 0.27 0.12 0.38 -0.51 4.01 4.26 2jwwA12 VAL 99 H -0.14 0.31 0.12 -0.55 8.24 7.98 2jwwA12 VAL 99 HA -0.95 0.09 0.31 -0.75 4.13 2.83 2jwwA12 VAL 99 HB 0.05 0.05 0.10 -0.04 2.12 2.28 2jwwA12 VAL 99 HG13 -0.11 0.02 -0.03 -0.04 0.97 0.81 2jwwA12 VAL 99 HG23 -0.06 0.03 0.00 -0.04 0.95 0.88 2jwwA12 GLU 100 H -0.09 -0.00 -0.58 -0.55 8.60 7.38 2jwwA12 GLU 100 HA -0.02 0.16 0.50 -0.75 4.29 4.17 2jwwA12 GLU 100 HB2 0.07 0.02 0.01 -0.04 2.09 2.14 2jwwA12 GLU 100 HB3 0.03 0.08 0.06 -0.04 1.99 2.12 2jwwA12 GLU 100 HG2 0.09 -0.13 0.05 -0.04 2.34 2.31 2jwwA12 GLU 100 HG3 0.13 0.09 0.03 -0.04 2.34 2.55 2jwwA12 GLU 101 H 0.05 0.04 0.03 -0.55 8.60 8.18 2jwwA12 GLU 101 HA 0.01 0.10 0.52 -0.75 4.29 4.17 2jwwA12 GLU 101 HB2 0.09 -0.12 0.25 -0.04 2.09 2.27 2jwwA12 GLU 101 HB3 0.04 0.05 -0.01 -0.04 1.99 2.03 2jwwA12 GLU 101 HG2 0.04 -0.00 0.15 -0.04 2.34 2.48 2jwwA12 GLU 101 HG3 0.00 0.15 0.22 -0.04 2.34 2.68 2jwwA12 PHE 102 H -0.03 0.59 -0.35 -0.55 8.34 8.00 2jwwA12 PHE 102 HA -0.06 -0.01 0.23 -0.75 4.62 4.03 2jwwA12 PHE 102 HB2 -0.73 0.01 -0.11 -0.04 3.15 2.29 2jwwA12 PHE 102 HB3 -0.24 0.13 -0.10 -0.04 3.06 2.80 2jwwA12 PHE 102 HD2 -0.02 -0.00 -0.22 -0.04 7.28 7.00 2jwwA12 PHE 102 HE2 0.26 -0.01 -0.19 -0.04 7.38 7.40 2jwwA12 PHE 102 HZ 0.21 0.00 -0.12 -0.04 7.32 7.37 2jwwA12 SER 103 H 0.02 0.32 -0.68 -0.55 8.46 7.57 2jwwA12 SER 103 HA 0.03 0.07 0.72 -0.75 4.49 4.56 2jwwA12 SER 103 HB2 0.01 -0.06 0.06 -0.04 3.95 3.91 2jwwA12 SER 103 HB3 0.03 0.03 0.07 -0.04 3.93 4.01 2jwwA12 THR 104 H -0.03 0.19 0.02 -0.55 8.28 7.91 2jwwA12 THR 104 HA -0.06 0.03 0.41 -0.75 4.39 4.02 2jwwA12 THR 104 HB -0.05 0.25 0.23 -0.04 4.32 4.72 2jwwA12 THR 104 HG23 -0.04 -0.01 0.06 -0.04 1.22 1.18 2jwwA12 LEU 105 H -0.16 0.36 -0.37 -0.55 8.37 7.65 2jwwA12 LEU 105 HA -0.29 0.05 0.47 -0.75 4.35 3.82 2jwwA12 LEU 105 HB2 -0.57 0.05 -0.10 -0.04 1.64 0.98 2jwwA12 LEU 105 HB3 -0.42 -0.09 0.08 -0.04 1.64 1.16 2jwwA12 LEU 105 HG -0.35 0.17 0.05 -0.04 1.64 1.48 2jwwA12 LEU 105 HD13 -0.58 -0.02 -0.07 -0.04 0.93 0.22 2jwwA12 LEU 105 HD23 -0.08 -0.05 -0.25 -0.04 0.89 0.47 2jwwA12 VAL 106 H -0.19 0.35 -0.39 -0.55 8.24 7.46 2jwwA12 VAL 106 HA -0.20 -0.01 0.32 -0.75 4.13 3.48 2jwwA12 VAL 106 HB -0.04 0.14 0.11 -0.04 2.12 2.29 2jwwA12 VAL 106 HG13 0.00 -0.02 -0.03 -0.04 0.97 0.88 2jwwA12 VAL 106 HG23 0.05 -0.01 0.03 -0.04 0.95 0.98 2jwwA12 ALA 107 H -0.13 0.19 -0.43 -0.55 8.40 7.48 2jwwA12 ALA 107 HA -0.07 0.08 0.50 -0.75 4.34 4.09 2jwwA12 ALA 107 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 2jwwA12 GLU 108 H -0.19 0.19 -0.34 -0.55 8.60 7.71 2jwwA12 GLU 108 HA -0.09 0.06 0.46 -0.75 4.29 3.96 2jwwA12 GLU 108 HB2 -0.28 0.02 0.22 -0.04 2.09 2.01 2jwwA12 GLU 108 HB3 -0.15 -0.08 -0.11 -0.04 1.99 1.62 2jwwA12 GLU 108 HG2 -0.11 0.09 -0.04 -0.04 2.34 2.24 2jwwA12 GLU 108 HG3 -0.12 -0.07 -0.36 -0.04 2.34 1.74 2jwwA12 SER 109 H -0.36 0.39 -0.00 -0.55 8.46 7.94 2jwwA12 SER 109 HA -0.08 -0.07 0.12 -0.75 4.49 3.71 2jwwA12 SER 109 HB2 -0.07 0.01 -0.02 -0.04 3.95 3.83 2jwwA12 SER 109 HB3 -0.03 0.01 0.15 -0.04 3.93 4.02