============================================================================= 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. PHE 16 1.000 6.175 -8.940 7.350 -99.200 -91.000 HIS 17 0.900 5.268 -14.565 4.763 -99.200 -91.000 TYR 19 0.840 13.756 -9.030 1.300 -99.200 -91.000 HIS 27 0.900 3.502 -16.280 9.227 -99.200 -91.000 PHE 70 1.000 1.321 -7.845 7.686 -99.200 -91.000 TYR 73 0.840 6.344 -4.235 6.270 -99.200 -91.000 PHE 76 1.000 9.441 2.736 10.706 -99.200 -91.000 TYR 84 0.840 8.546 8.703 3.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jwdA19 MET 1 HA 0.00 0.03 0.23 -0.75 4.52 4.02 1jwdA19 MET 1 HB2 0.01 -0.08 0.01 -0.04 2.15 2.05 1jwdA19 MET 1 HB3 0.01 -0.00 -0.03 -0.04 2.03 1.96 1jwdA19 MET 1 HG2 0.00 0.03 0.04 -0.04 2.63 2.66 1jwdA19 MET 1 HG3 0.00 0.01 0.04 -0.04 2.56 2.58 1jwdA19 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1jwdA19 ALA 2 H 0.01 0.25 0.05 -0.55 8.40 8.16 1jwdA19 ALA 2 HA 0.01 0.02 0.40 -0.75 4.34 4.02 1jwdA19 ALA 2 HB3 0.01 0.05 0.04 -0.04 1.41 1.46 1jwdA19 SER 3 H 0.01 0.77 0.47 -0.55 8.46 9.17 1jwdA19 SER 3 HA 0.01 -0.02 0.32 -0.75 4.49 4.04 1jwdA19 SER 3 HB2 0.01 0.04 0.04 -0.04 3.95 3.99 1jwdA19 SER 3 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 1jwdA19 PRO 4 HA 0.01 0.08 0.29 -0.51 4.44 4.32 1jwdA19 PRO 4 HB2 0.01 0.04 -0.06 -0.04 2.28 2.22 1jwdA19 PRO 4 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 1jwdA19 PRO 4 HG2 0.01 0.07 -0.04 -0.04 2.03 2.02 1jwdA19 PRO 4 HG3 0.01 0.06 -0.02 -0.04 2.03 2.04 1jwdA19 PRO 4 HD2 0.01 0.02 -0.50 -0.04 3.68 3.16 1jwdA19 PRO 4 HD3 0.01 0.18 -0.19 -0.04 3.65 3.60 1jwdA19 LEU 5 H 0.01 0.41 -0.20 -0.55 8.37 8.05 1jwdA19 LEU 5 HA 0.02 0.13 0.78 -0.75 4.35 4.52 1jwdA19 LEU 5 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 1jwdA19 LEU 5 HB3 0.01 0.08 0.15 -0.04 1.64 1.84 1jwdA19 LEU 5 HG 0.02 -0.06 -0.18 -0.04 1.64 1.39 1jwdA19 LEU 5 HD13 0.01 -0.00 0.06 -0.04 0.93 0.96 1jwdA19 LEU 5 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 1jwdA19 ASP 6 H 0.02 0.64 0.02 -0.55 8.40 8.53 1jwdA19 ASP 6 HA 0.02 -0.01 0.29 -0.75 4.63 4.18 1jwdA19 ASP 6 HB2 0.02 0.06 0.05 -0.04 2.71 2.80 1jwdA19 ASP 6 HB3 0.02 -0.00 -0.02 -0.04 2.70 2.65 1jwdA19 GLN 7 H 0.02 0.67 -0.15 -0.55 8.47 8.46 1jwdA19 GLN 7 HA 0.03 0.01 0.40 -0.75 4.36 4.04 1jwdA19 GLN 7 HB2 0.03 -0.02 0.02 -0.04 2.15 2.13 1jwdA19 GLN 7 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1jwdA19 GLN 7 HG2 0.02 0.07 -0.06 -0.04 2.40 2.38 1jwdA19 GLN 7 HG3 0.02 -0.01 -0.12 -0.04 2.39 2.25 1jwdA19 GLN 7 HE21 0.02 0.45 0.20 -0.04 6.97 7.59 1jwdA19 GLN 7 HE22 0.01 -0.07 0.03 -0.04 7.69 7.62 1jwdA19 ALA 8 H 0.03 0.34 -0.41 -0.55 8.40 7.81 1jwdA19 ALA 8 HA 0.04 0.03 0.36 -0.75 4.34 4.03 1jwdA19 ALA 8 HB3 0.03 0.04 0.14 -0.04 1.41 1.58 1jwdA19 ILE 9 H 0.04 0.58 0.04 -0.55 8.25 8.36 1jwdA19 ILE 9 HA 0.08 0.02 0.49 -0.75 4.18 4.01 1jwdA19 ILE 9 HB 0.09 -0.04 0.04 -0.04 1.89 1.95 1jwdA19 ILE 9 HG12 0.04 0.10 0.01 -0.04 1.49 1.60 1jwdA19 ILE 9 HG13 0.05 0.06 0.00 -0.04 1.21 1.29 1jwdA19 ILE 9 HG23 0.04 0.02 0.01 -0.04 0.93 0.95 1jwdA19 ILE 9 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.82 1jwdA19 GLY 10 H 0.05 0.63 -0.25 -0.55 8.43 8.32 1jwdA19 GLY 10 HA2 0.06 -0.07 0.35 -0.51 4.01 3.84 1jwdA19 GLY 10 HA3 0.05 0.12 0.28 -0.51 4.01 3.95 1jwdA19 LEU 11 H 0.07 0.58 -0.18 -0.55 8.37 8.29 1jwdA19 LEU 11 HA 0.09 -0.02 0.42 -0.75 4.35 4.09 1jwdA19 LEU 11 HB2 0.06 0.12 0.21 -0.04 1.64 1.99 1jwdA19 LEU 11 HB3 0.08 0.05 0.21 -0.04 1.64 1.94 1jwdA19 LEU 11 HG 0.06 0.00 0.02 -0.04 1.64 1.69 1jwdA19 LEU 11 HD13 0.10 -0.02 -0.10 -0.04 0.93 0.87 1jwdA19 LEU 11 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 1jwdA19 LEU 12 H 0.13 0.48 0.01 -0.55 8.37 8.44 1jwdA19 LEU 12 HA 0.29 -0.01 0.39 -0.75 4.35 4.27 1jwdA19 LEU 12 HB2 0.18 0.14 0.17 -0.04 1.64 2.08 1jwdA19 LEU 12 HB3 0.31 -0.07 -0.03 -0.04 1.64 1.81 1jwdA19 LEU 12 HG 0.07 -0.03 0.03 -0.04 1.64 1.67 1jwdA19 LEU 12 HD13 0.07 0.01 0.02 -0.04 0.93 0.98 1jwdA19 LEU 12 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 1jwdA19 ILE 13 H 0.21 0.67 -0.21 -0.55 8.25 8.36 1jwdA19 ILE 13 HA 0.29 -0.04 0.40 -0.75 4.18 4.08 1jwdA19 ILE 13 HB 0.09 0.13 0.12 -0.04 1.89 2.19 1jwdA19 ILE 13 HG12 0.08 -0.08 -0.03 -0.04 1.49 1.42 1jwdA19 ILE 13 HG13 0.28 0.06 -0.00 -0.04 1.21 1.51 1jwdA19 ILE 13 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.71 1jwdA19 ILE 13 HD13 0.08 -0.03 -0.22 -0.04 0.88 0.67 1jwdA19 GLY 14 H 0.14 0.80 -0.01 -0.55 8.43 8.81 1jwdA19 GLY 14 HA2 0.10 -0.03 0.37 -0.51 4.01 3.95 1jwdA19 GLY 14 HA3 0.10 0.09 0.34 -0.51 4.01 4.03 1jwdA19 ILE 15 H 0.19 0.74 -0.03 -0.55 8.25 8.60 1jwdA19 ILE 15 HA 0.20 -0.00 0.41 -0.75 4.18 4.03 1jwdA19 ILE 15 HB 0.27 0.12 0.15 -0.04 1.89 2.39 1jwdA19 ILE 15 HG12 0.17 -0.03 0.04 -0.04 1.49 1.63 1jwdA19 ILE 15 HG13 0.15 0.04 0.05 -0.04 1.21 1.41 1jwdA19 ILE 15 HG23 0.27 -0.02 -0.11 -0.04 0.93 1.03 1jwdA19 ILE 15 HD13 0.14 -0.01 -0.04 -0.04 0.88 0.93 1jwdA19 PHE 16 H 0.33 0.67 -0.17 -0.55 8.34 8.62 1jwdA19 PHE 16 HA -0.20 -0.04 0.34 -0.75 4.62 3.96 1jwdA19 PHE 16 HB2 -0.47 0.05 0.11 -0.04 3.15 2.79 1jwdA19 PHE 16 HB3 0.03 0.13 0.22 -0.04 3.06 3.40 1jwdA19 PHE 16 HD2 -0.76 0.05 -0.09 -0.04 7.28 6.44 1jwdA19 PHE 16 HE2 -0.09 0.04 -0.15 -0.04 7.38 7.14 1jwdA19 PHE 16 HZ 0.08 0.01 -0.34 -0.04 7.32 7.02 1jwdA19 HIS 17 H 0.28 0.84 0.02 -0.55 8.41 9.00 1jwdA19 HIS 17 HA -0.15 -0.03 0.33 -0.75 4.63 4.02 1jwdA19 HIS 17 HB2 0.12 0.03 0.10 -0.04 3.26 3.48 1jwdA19 HIS 17 HB3 0.02 0.04 0.02 -0.04 3.20 3.24 1jwdA19 HIS 17 HD2 0.03 -0.06 0.00 -0.04 6.97 6.90 1jwdA19 HIS 17 HE1 0.10 -0.00 -0.10 -0.04 7.75 7.71 1jwdA19 LYS 18 H 0.08 0.66 -0.23 -0.55 8.42 8.38 1jwdA19 LYS 18 HA -0.04 0.03 0.56 -0.75 4.32 4.12 1jwdA19 LYS 18 HB2 0.00 0.08 0.11 -0.04 1.87 2.02 1jwdA19 LYS 18 HB3 -0.02 0.11 0.17 -0.04 1.79 2.00 1jwdA19 LYS 18 HG2 -0.42 -0.04 -0.16 -0.04 1.46 0.80 1jwdA19 LYS 18 HG3 -0.13 -0.03 0.03 -0.04 1.46 1.29 1jwdA19 LYS 18 HD2 -0.15 0.01 -0.02 -0.04 1.69 1.49 1jwdA19 LYS 18 HD3 -0.15 -0.03 -0.03 -0.04 1.68 1.43 1jwdA19 LYS 18 HE2 0.05 0.05 -0.07 -0.04 2.99 2.98 1jwdA19 LYS 18 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1jwdA19 TYR 19 H 0.02 0.45 -0.11 -0.55 8.29 8.10 1jwdA19 TYR 19 HA -0.09 0.03 0.42 -0.75 4.56 4.16 1jwdA19 TYR 19 HB2 -0.19 0.18 0.18 -0.04 3.06 3.18 1jwdA19 TYR 19 HB3 -0.15 -0.09 -0.01 -0.04 2.98 2.69 1jwdA19 TYR 19 HD2 -0.04 0.14 0.08 -0.04 7.15 7.29 1jwdA19 TYR 19 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.74 1jwdA19 SER 20 H -0.38 0.71 0.06 -0.55 8.46 8.30 1jwdA19 SER 20 HA -0.30 -0.03 0.40 -0.75 4.49 3.81 1jwdA19 SER 20 HB2 -0.99 0.09 -0.02 -0.04 3.95 2.99 1jwdA19 SER 20 HB3 -0.50 -0.15 -0.24 -0.04 3.93 3.00 1jwdA19 GLY 21 H -0.15 0.47 -0.42 -0.55 8.43 7.78 1jwdA19 GLY 21 HA2 0.07 -0.05 0.41 -0.51 4.01 3.93 1jwdA19 GLY 21 HA3 0.07 0.12 0.26 -0.51 4.01 3.95 1jwdA19 LYS 22 H -0.11 0.55 -0.13 -0.55 8.42 8.17 1jwdA19 LYS 22 HA -0.08 -0.00 0.31 -0.75 4.32 3.79 1jwdA19 LYS 22 HB2 -0.22 0.12 0.17 -0.04 1.87 1.90 1jwdA19 LYS 22 HB3 -0.08 0.06 0.16 -0.04 1.79 1.89 1jwdA19 LYS 22 HG2 -0.05 -0.05 -0.09 -0.04 1.46 1.23 1jwdA19 LYS 22 HG3 -0.09 -0.01 0.06 -0.04 1.46 1.37 1jwdA19 LYS 22 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 1jwdA19 LYS 22 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 1jwdA19 LYS 22 HE2 -0.64 0.02 -0.05 -0.04 2.99 2.27 1jwdA19 LYS 22 HE3 -0.22 -0.03 -0.04 -0.04 2.99 2.66 1jwdA19 GLU 23 H -0.07 0.38 -0.37 -0.55 8.60 7.99 1jwdA19 GLU 23 HA -0.04 0.06 0.64 -0.75 4.29 4.20 1jwdA19 GLU 23 HB2 -0.04 -0.04 0.16 -0.04 2.09 2.13 1jwdA19 GLU 23 HB3 -0.04 -0.08 0.10 -0.04 1.99 1.93 1jwdA19 GLU 23 HG2 -0.08 0.20 0.14 -0.04 2.34 2.56 1jwdA19 GLU 23 HG3 -0.10 0.17 0.20 -0.04 2.34 2.57 1jwdA19 GLY 24 H -0.03 0.63 -0.15 -0.55 8.43 8.33 1jwdA19 GLY 24 HA2 -0.02 -0.03 0.40 -0.51 4.01 3.85 1jwdA19 GLY 24 HA3 -0.03 -0.03 0.38 -0.51 4.01 3.82 1jwdA19 ASP 25 H -0.04 0.54 0.10 -0.55 8.40 8.44 1jwdA19 ASP 25 HA 0.03 0.04 0.36 -0.75 4.63 4.31 1jwdA19 ASP 25 HB2 0.02 0.18 0.31 -0.04 2.71 3.18 1jwdA19 ASP 25 HB3 -0.02 -0.10 0.02 -0.04 2.70 2.56 1jwdA19 LYS 26 H -0.10 0.73 0.17 -0.55 8.42 8.66 1jwdA19 LYS 26 HA -0.20 0.11 0.86 -0.75 4.32 4.34 1jwdA19 LYS 26 HB2 -0.14 0.13 0.24 -0.04 1.87 2.06 1jwdA19 LYS 26 HB3 -0.08 -0.15 0.22 -0.04 1.79 1.73 1jwdA19 LYS 26 HG2 -0.08 0.06 -0.15 -0.04 1.46 1.25 1jwdA19 LYS 26 HG3 -0.07 -0.03 0.12 -0.04 1.46 1.43 1jwdA19 LYS 26 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 1jwdA19 LYS 26 HD3 -0.05 -0.08 0.03 -0.04 1.68 1.55 1jwdA19 LYS 26 HE2 -0.05 -0.05 0.04 -0.04 2.99 2.90 1jwdA19 LYS 26 HE3 -0.09 -0.12 0.14 -0.04 2.99 2.88 1jwdA19 HIS 27 H -0.08 0.16 0.09 -0.55 8.41 8.05 1jwdA19 HIS 27 HA 0.06 0.19 0.70 -0.75 4.63 4.82 1jwdA19 HIS 27 HB2 0.12 -0.01 0.12 -0.04 3.26 3.45 1jwdA19 HIS 27 HB3 0.18 -0.05 0.20 -0.04 3.20 3.49 1jwdA19 HIS 27 HD2 0.07 -0.02 -0.01 -0.04 6.97 6.97 1jwdA19 HIS 27 HE1 0.12 0.04 -0.14 -0.04 7.75 7.73 1jwdA19 THR 28 H -0.02 0.36 -0.18 -0.55 8.28 7.88 1jwdA19 THR 28 HA 0.35 0.14 0.62 -0.75 4.39 4.74 1jwdA19 THR 28 HB 0.15 0.03 -0.22 -0.04 4.32 4.24 1jwdA19 THR 28 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 1jwdA19 LEU 29 H 0.08 0.72 0.20 -0.55 8.37 8.82 1jwdA19 LEU 29 HA -0.16 0.13 0.80 -0.75 4.35 4.36 1jwdA19 LEU 29 HB2 -0.03 0.01 0.16 -0.04 1.64 1.73 1jwdA19 LEU 29 HB3 -0.10 0.03 -0.04 -0.04 1.64 1.48 1jwdA19 LEU 29 HG -0.84 -0.04 -0.14 -0.04 1.64 0.57 1jwdA19 LEU 29 HD13 -0.20 0.01 -0.02 -0.04 0.93 0.68 1jwdA19 LEU 29 HD23 -0.28 0.05 -0.17 -0.04 0.89 0.44 1jwdA19 SER 30 H -0.06 0.16 0.15 -0.55 8.46 8.16 1jwdA19 SER 30 HA -0.02 0.28 0.77 -0.75 4.49 4.77 1jwdA19 SER 30 HB2 -0.03 0.11 0.10 -0.04 3.95 4.09 1jwdA19 SER 30 HB3 -0.03 -0.05 0.11 -0.04 3.93 3.91 1jwdA19 LYS 31 H -0.02 0.27 0.22 -0.55 8.42 8.34 1jwdA19 LYS 31 HA -0.03 0.14 0.24 -0.75 4.32 3.91 1jwdA19 LYS 31 HB2 -0.02 -0.11 0.21 -0.04 1.87 1.92 1jwdA19 LYS 31 HB3 -0.02 0.04 0.04 -0.04 1.79 1.80 1jwdA19 LYS 31 HG2 -0.02 0.08 0.08 -0.04 1.46 1.56 1jwdA19 LYS 31 HG3 -0.02 0.10 0.26 -0.04 1.46 1.76 1jwdA19 LYS 31 HD2 -0.01 -0.06 0.07 -0.04 1.69 1.64 1jwdA19 LYS 31 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 1jwdA19 LYS 31 HE2 -0.01 0.20 0.10 -0.04 2.99 3.24 1jwdA19 LYS 31 HE3 -0.01 -0.04 0.14 -0.04 2.99 3.04 1jwdA19 LYS 32 H -0.02 0.15 0.05 -0.55 8.42 8.04 1jwdA19 LYS 32 HA -0.02 0.10 0.39 -0.75 4.32 4.03 1jwdA19 LYS 32 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 1jwdA19 LYS 32 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 1jwdA19 LYS 32 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 1jwdA19 LYS 32 HG3 -0.00 0.05 0.00 -0.04 1.46 1.46 1jwdA19 LYS 32 HD2 0.00 -0.07 -0.10 -0.04 1.69 1.48 1jwdA19 LYS 32 HD3 0.00 0.05 -0.05 -0.04 1.68 1.64 1jwdA19 LYS 32 HE2 0.00 0.03 -0.08 -0.04 2.99 2.91 1jwdA19 LYS 32 HE3 0.00 -0.04 -0.31 -0.04 2.99 2.61 1jwdA19 GLU 33 H -0.02 0.02 -0.45 -0.55 8.60 7.60 1jwdA19 GLU 33 HA 0.02 0.08 0.36 -0.75 4.29 4.00 1jwdA19 GLU 33 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.06 1jwdA19 GLU 33 HB3 -0.04 0.02 0.05 -0.04 1.99 1.98 1jwdA19 GLU 33 HG2 -0.01 0.12 -0.06 -0.04 2.34 2.34 1jwdA19 GLU 33 HG3 0.13 -0.04 -0.05 -0.04 2.34 2.34 1jwdA19 LEU 34 H -0.05 0.66 -0.15 -0.55 8.37 8.27 1jwdA19 LEU 34 HA -0.12 0.01 0.45 -0.75 4.35 3.93 1jwdA19 LEU 34 HB2 -0.04 -0.01 0.02 -0.04 1.64 1.57 1jwdA19 LEU 34 HB3 -0.05 0.15 0.13 -0.04 1.64 1.82 1jwdA19 LEU 34 HG -0.05 0.01 -0.03 -0.04 1.64 1.53 1jwdA19 LEU 34 HD13 -0.07 -0.01 -0.26 -0.04 0.93 0.55 1jwdA19 LEU 34 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.85 1jwdA19 LYS 35 H -0.06 0.61 -0.08 -0.55 8.42 8.34 1jwdA19 LYS 35 HA -0.05 -0.00 0.38 -0.75 4.32 3.88 1jwdA19 LYS 35 HB2 -0.03 -0.02 0.06 -0.04 1.87 1.83 1jwdA19 LYS 35 HB3 -0.03 0.07 0.21 -0.04 1.79 1.99 1jwdA19 LYS 35 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.35 1jwdA19 LYS 35 HG3 -0.02 0.05 -0.23 -0.04 1.46 1.21 1jwdA19 LYS 35 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 1jwdA19 LYS 35 HD3 -0.03 -0.04 -0.00 -0.04 1.68 1.57 1jwdA19 LYS 35 HE2 -0.02 0.00 -0.08 -0.04 2.99 2.85 1jwdA19 LYS 35 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1jwdA19 GLU 36 H -0.07 0.64 -0.21 -0.55 8.60 8.41 1jwdA19 GLU 36 HA -0.04 -0.03 0.37 -0.75 4.29 3.84 1jwdA19 GLU 36 HB2 0.02 0.06 0.12 -0.04 2.09 2.25 1jwdA19 GLU 36 HB3 0.04 0.10 0.13 -0.04 1.99 2.22 1jwdA19 GLU 36 HG2 0.17 -0.00 -0.02 -0.04 2.34 2.45 1jwdA19 GLU 36 HG3 0.17 -0.02 -0.03 -0.04 2.34 2.42 1jwdA19 LEU 37 H -0.45 0.65 -0.04 -0.55 8.37 7.98 1jwdA19 LEU 37 HA -1.47 -0.01 0.47 -0.75 4.35 2.59 1jwdA19 LEU 37 HB2 -0.89 -0.02 0.14 -0.04 1.64 0.83 1jwdA19 LEU 37 HB3 -0.31 0.12 0.22 -0.04 1.64 1.64 1jwdA19 LEU 37 HG -0.20 -0.02 -0.00 -0.04 1.64 1.38 1jwdA19 LEU 37 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1jwdA19 LEU 37 HD23 0.05 -0.02 -0.24 -0.04 0.89 0.63 1jwdA19 ILE 38 H -0.16 0.69 -0.16 -0.55 8.25 8.07 1jwdA19 ILE 38 HA -0.03 -0.05 0.38 -0.75 4.18 3.73 1jwdA19 ILE 38 HB -0.04 0.10 0.13 -0.04 1.89 2.04 1jwdA19 ILE 38 HG12 0.02 -0.04 -0.03 -0.04 1.49 1.41 1jwdA19 ILE 38 HG13 -0.03 0.11 -0.01 -0.04 1.21 1.23 1jwdA19 ILE 38 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1jwdA19 ILE 38 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 1jwdA19 GLN 39 H -0.07 0.68 -0.05 -0.55 8.47 8.48 1jwdA19 GLN 39 HA -0.00 -0.03 0.30 -0.75 4.36 3.87 1jwdA19 GLN 39 HB2 -0.01 0.10 0.12 -0.04 2.15 2.32 1jwdA19 GLN 39 HB3 0.00 -0.06 0.00 -0.04 2.02 1.92 1jwdA19 GLN 39 HG2 -0.02 0.18 0.03 -0.04 2.40 2.55 1jwdA19 GLN 39 HG3 -0.01 -0.06 -0.04 -0.04 2.39 2.25 1jwdA19 GLN 39 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1jwdA19 GLN 39 HE22 0.00 -0.08 -0.05 -0.04 7.69 7.52 1jwdA19 LYS 40 H -0.04 0.54 -0.26 -0.55 8.42 8.10 1jwdA19 LYS 40 HA 0.05 0.02 0.51 -0.75 4.32 4.14 1jwdA19 LYS 40 HB2 0.14 -0.04 0.06 -0.04 1.87 1.99 1jwdA19 LYS 40 HB3 0.07 0.10 0.15 -0.04 1.79 2.06 1jwdA19 LYS 40 HG2 0.23 -0.04 -0.04 -0.04 1.46 1.58 1jwdA19 LYS 40 HG3 0.11 0.02 -0.21 -0.04 1.46 1.34 1jwdA19 LYS 40 HD2 0.11 -0.03 -0.01 -0.04 1.69 1.73 1jwdA19 LYS 40 HD3 0.09 -0.03 -0.02 -0.04 1.68 1.68 1jwdA19 LYS 40 HE2 0.06 0.00 0.03 -0.04 2.99 3.04 1jwdA19 LYS 40 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 1jwdA19 GLU 41 H -0.01 0.68 0.02 -0.55 8.60 8.74 1jwdA19 GLU 41 HA 0.06 -0.00 0.38 -0.75 4.29 3.97 1jwdA19 GLU 41 HB2 0.04 0.01 0.08 -0.04 2.09 2.18 1jwdA19 GLU 41 HB3 0.02 -0.04 0.13 -0.04 1.99 2.06 1jwdA19 GLU 41 HG2 0.07 0.00 -0.24 -0.04 2.34 2.13 1jwdA19 GLU 41 HG3 0.09 -0.03 -0.02 -0.04 2.34 2.34 1jwdA19 LEU 42 H 0.02 0.66 -0.02 -0.55 8.37 8.48 1jwdA19 LEU 42 HA 0.03 0.12 0.67 -0.75 4.35 4.42 1jwdA19 LEU 42 HB2 0.04 -0.01 0.18 -0.04 1.64 1.81 1jwdA19 LEU 42 HB3 0.05 -0.05 0.07 -0.04 1.64 1.66 1jwdA19 LEU 42 HG 0.06 -0.03 -0.07 -0.04 1.64 1.56 1jwdA19 LEU 42 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.95 1jwdA19 LEU 42 HD23 0.07 0.04 -0.16 -0.04 0.89 0.80 1jwdA19 THR 43 H 0.02 0.33 -0.35 -0.55 8.28 7.73 1jwdA19 THR 43 HA 0.01 0.12 0.48 -0.75 4.39 4.25 1jwdA19 THR 43 HB 0.02 -0.06 0.17 -0.04 4.32 4.41 1jwdA19 THR 43 HG23 0.02 -0.03 0.04 -0.04 1.22 1.20 1jwdA19 ILE 44 H 0.02 0.69 0.25 -0.55 8.25 8.65 1jwdA19 ILE 44 HA 0.01 0.07 0.27 -0.75 4.18 3.78 1jwdA19 ILE 44 HB 0.01 -0.06 -0.00 -0.04 1.89 1.80 1jwdA19 ILE 44 HG12 0.01 -0.11 -0.41 -0.04 1.49 0.94 1jwdA19 ILE 44 HG13 0.01 -0.05 -0.19 -0.04 1.21 0.94 1jwdA19 ILE 44 HG23 0.02 0.07 -0.01 -0.04 0.93 0.98 1jwdA19 ILE 44 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1jwdA19 GLY 45 H 0.01 0.12 -0.43 -0.55 8.43 7.58 1jwdA19 GLY 45 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 1jwdA19 GLY 45 HA3 0.01 0.17 0.39 -0.51 4.01 4.07 1jwdA19 SER 46 H 0.01 0.74 -0.20 -0.55 8.46 8.46 1jwdA19 SER 46 HA 0.01 0.08 0.48 -0.75 4.49 4.31 1jwdA19 SER 46 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 1jwdA19 SER 46 HB3 0.01 -0.06 0.14 -0.04 3.93 3.98 1jwdA19 LYS 47 H 0.01 0.71 0.27 -0.55 8.42 8.85 1jwdA19 LYS 47 HA 0.01 0.03 0.14 -0.75 4.32 3.74 1jwdA19 LYS 47 HB2 0.00 0.02 0.12 -0.04 1.87 1.97 1jwdA19 LYS 47 HB3 0.00 -0.01 0.05 -0.04 1.79 1.80 1jwdA19 LYS 47 HG2 0.01 0.22 0.08 -0.04 1.46 1.72 1jwdA19 LYS 47 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1jwdA19 LYS 47 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1jwdA19 LYS 47 HD3 0.00 -0.07 -0.02 -0.04 1.68 1.56 1jwdA19 LYS 47 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1jwdA19 LYS 47 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1jwdA19 LEU 48 H 0.01 0.10 -0.49 -0.55 8.37 7.44 1jwdA19 LEU 48 HA 0.00 0.07 0.48 -0.75 4.35 4.16 1jwdA19 LEU 48 HB2 0.01 0.02 0.04 -0.04 1.64 1.67 1jwdA19 LEU 48 HB3 0.01 0.03 0.02 -0.04 1.64 1.65 1jwdA19 LEU 48 HG 0.00 0.04 0.02 -0.04 1.64 1.67 1jwdA19 LEU 48 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1jwdA19 LEU 48 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.85 1jwdA19 GLN 49 H 0.01 0.67 -0.13 -0.55 8.47 8.47 1jwdA19 GLN 49 HA 0.01 0.02 0.39 -0.75 4.36 4.03 1jwdA19 GLN 49 HB2 0.01 0.12 0.02 -0.04 2.15 2.26 1jwdA19 GLN 49 HB3 0.02 -0.06 0.11 -0.04 2.02 2.05 1jwdA19 GLN 49 HG2 0.01 -0.03 0.03 -0.04 2.40 2.38 1jwdA19 GLN 49 HG3 0.01 0.04 0.10 -0.04 2.39 2.50 1jwdA19 GLN 49 HE21 0.02 -0.05 0.03 -0.04 6.97 6.93 1jwdA19 GLN 49 HE22 0.02 0.04 0.01 -0.04 7.69 7.73 1jwdA19 ASP 50 H 0.01 0.60 -0.62 -0.55 8.40 7.84 1jwdA19 ASP 50 HA 0.00 -0.01 0.39 -0.75 4.63 4.25 1jwdA19 ASP 50 HB2 0.00 0.14 0.11 -0.04 2.71 2.92 1jwdA19 ASP 50 HB3 -0.00 -0.06 0.02 -0.04 2.70 2.62 1jwdA19 ALA 51 H 0.00 0.44 -0.27 -0.55 8.40 8.02 1jwdA19 ALA 51 HA 0.00 0.04 0.46 -0.75 4.34 4.09 1jwdA19 ALA 51 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 1jwdA19 GLU 52 H 0.01 0.33 -0.14 -0.55 8.60 8.25 1jwdA19 GLU 52 HA 0.01 0.03 0.45 -0.75 4.29 4.03 1jwdA19 GLU 52 HB2 0.02 0.13 0.15 -0.04 2.09 2.35 1jwdA19 GLU 52 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 1jwdA19 GLU 52 HG2 0.02 -0.00 0.05 -0.04 2.34 2.36 1jwdA19 GLU 52 HG3 0.01 -0.04 0.12 -0.04 2.34 2.39 1jwdA19 ILE 53 H 0.01 0.51 -0.12 -0.55 8.25 8.10 1jwdA19 ILE 53 HA 0.01 0.02 0.41 -0.75 4.18 3.86 1jwdA19 ILE 53 HB -0.00 0.11 0.14 -0.04 1.89 2.10 1jwdA19 ILE 53 HG12 0.01 0.10 -0.19 -0.04 1.49 1.37 1jwdA19 ILE 53 HG13 0.01 0.01 -0.08 -0.04 1.21 1.10 1jwdA19 ILE 53 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1jwdA19 ILE 53 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 1jwdA19 VAL 54 H -0.01 0.69 -0.10 -0.55 8.24 8.28 1jwdA19 VAL 54 HA -0.03 -0.00 0.50 -0.75 4.13 3.84 1jwdA19 VAL 54 HB -0.02 -0.04 0.05 -0.04 2.12 2.07 1jwdA19 VAL 54 HG13 -0.01 0.00 0.00 -0.04 0.97 0.92 1jwdA19 VAL 54 HG23 -0.01 0.05 0.09 -0.04 0.95 1.04 1jwdA19 LYS 55 H -0.00 0.58 -0.12 -0.55 8.42 8.32 1jwdA19 LYS 55 HA -0.01 0.02 0.54 -0.75 4.32 4.11 1jwdA19 LYS 55 HB2 0.00 0.01 0.13 -0.04 1.87 1.97 1jwdA19 LYS 55 HB3 0.01 0.11 0.22 -0.04 1.79 2.09 1jwdA19 LYS 55 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 1jwdA19 LYS 55 HG3 0.02 0.00 -0.18 -0.04 1.46 1.27 1jwdA19 LYS 55 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 1jwdA19 LYS 55 HD3 0.00 -0.06 0.08 -0.04 1.68 1.66 1jwdA19 LYS 55 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1jwdA19 LYS 55 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 1jwdA19 LEU 56 H -0.00 0.74 -0.03 -0.55 8.37 8.53 1jwdA19 LEU 56 HA 0.00 -0.01 0.42 -0.75 4.35 4.01 1jwdA19 LEU 56 HB2 0.07 -0.02 0.09 -0.04 1.64 1.74 1jwdA19 LEU 56 HB3 0.01 0.12 0.19 -0.04 1.64 1.91 1jwdA19 LEU 56 HG -0.13 -0.07 -0.05 -0.04 1.64 1.35 1jwdA19 LEU 56 HD13 0.21 -0.00 -0.04 -0.04 0.93 1.06 1jwdA19 LEU 56 HD23 -0.05 0.00 -0.16 -0.04 0.89 0.65 1jwdA19 MET 57 H -0.06 0.69 -0.16 -0.55 8.47 8.39 1jwdA19 MET 57 HA -0.15 -0.03 0.39 -0.75 4.52 3.97 1jwdA19 MET 57 HB2 -0.06 0.02 0.07 -0.04 2.15 2.14 1jwdA19 MET 57 HB3 -0.05 0.11 0.19 -0.04 2.03 2.24 1jwdA19 MET 57 HG2 -0.07 -0.06 0.03 -0.04 2.63 2.49 1jwdA19 MET 57 HG3 -0.05 0.02 0.01 -0.04 2.56 2.50 1jwdA19 MET 57 HE3 -0.03 0.02 -0.02 -0.04 2.10 2.04 1jwdA19 ASP 58 H -0.06 0.65 -0.18 -0.55 8.40 8.28 1jwdA19 ASP 58 HA -0.04 -0.01 0.45 -0.75 4.63 4.27 1jwdA19 ASP 58 HB2 -0.02 0.01 0.15 -0.04 2.71 2.80 1jwdA19 ASP 58 HB3 -0.02 0.13 0.21 -0.04 2.70 2.98 1jwdA19 ASP 59 H -0.06 0.64 -0.08 -0.55 8.40 8.34 1jwdA19 ASP 59 HA -0.00 -0.02 0.39 -0.75 4.63 4.24 1jwdA19 ASP 59 HB2 -0.05 0.12 0.17 -0.04 2.71 2.90 1jwdA19 ASP 59 HB3 0.16 -0.05 0.03 -0.04 2.70 2.80 1jwdA19 LEU 60 H -0.37 0.66 -0.15 -0.55 8.37 7.97 1jwdA19 LEU 60 HA -0.31 -0.01 0.43 -0.75 4.35 3.70 1jwdA19 LEU 60 HB2 -0.31 0.12 0.18 -0.04 1.64 1.59 1jwdA19 LEU 60 HB3 -0.17 -0.10 -0.05 -0.04 1.64 1.29 1jwdA19 LEU 60 HG -2.03 0.00 -0.01 -0.04 1.64 -0.43 1jwdA19 LEU 60 HD13 -0.35 -0.01 -0.14 -0.04 0.93 0.39 1jwdA19 LEU 60 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 1jwdA19 ASP 61 H -0.10 0.76 -0.07 -0.55 8.40 8.44 1jwdA19 ASP 61 HA -0.01 -0.05 -0.15 -0.75 4.63 3.67 1jwdA19 ASP 61 HB2 -0.02 -0.04 -0.48 -0.04 2.71 2.13 1jwdA19 ASP 61 HB3 -0.04 -0.09 -0.11 -0.04 2.70 2.43 1jwdA19 ARG 62 H -0.03 0.68 -0.28 -0.55 8.46 8.28 1jwdA19 ARG 62 HA -0.00 -0.05 0.29 -0.75 4.34 3.82 1jwdA19 ARG 62 HB2 -0.01 0.14 0.10 -0.04 1.90 2.10 1jwdA19 ARG 62 HB3 0.01 0.12 0.09 -0.04 1.80 1.98 1jwdA19 ARG 62 HG2 0.01 -0.02 -0.10 -0.04 1.67 1.51 1jwdA19 ARG 62 HG3 0.00 -0.06 0.05 -0.04 1.67 1.62 1jwdA19 ARG 62 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1jwdA19 ARG 62 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 1jwdA19 ASN 63 H 0.01 0.38 -0.36 -0.55 8.53 8.01 1jwdA19 ASN 63 HA 0.02 -0.02 0.37 -0.75 4.76 4.38 1jwdA19 ASN 63 HB2 0.03 -0.10 0.11 -0.04 2.88 2.87 1jwdA19 ASN 63 HB3 0.03 0.13 0.14 -0.04 2.79 3.05 1jwdA19 ASN 63 HD21 0.01 0.51 0.11 -0.04 7.03 7.62 1jwdA19 ASN 63 HD22 0.03 0.45 0.33 -0.04 7.74 8.51 1jwdA19 LYS 64 H 0.01 0.67 -0.40 -0.55 8.42 8.15 1jwdA19 LYS 64 HA 0.01 0.09 0.49 -0.75 4.32 4.15 1jwdA19 LYS 64 HB2 0.03 0.03 -0.04 -0.04 1.87 1.84 1jwdA19 LYS 64 HB3 0.03 0.06 0.18 -0.04 1.79 2.02 1jwdA19 LYS 64 HG2 0.03 -0.06 0.07 -0.04 1.46 1.46 1jwdA19 LYS 64 HG3 0.02 -0.10 0.14 -0.04 1.46 1.48 1jwdA19 LYS 64 HD2 0.02 -0.05 0.05 -0.04 1.69 1.67 1jwdA19 LYS 64 HD3 0.01 0.03 0.07 -0.04 1.68 1.75 1jwdA19 LYS 64 HE2 0.02 -0.07 0.07 -0.04 2.99 2.98 1jwdA19 LYS 64 HE3 0.02 -0.04 0.06 -0.04 2.99 2.99 1jwdA19 ASP 65 H 0.01 0.54 -0.01 -0.55 8.40 8.39 1jwdA19 ASP 65 HA -0.00 0.03 0.29 -0.75 4.63 4.19 1jwdA19 ASP 65 HB2 0.00 -0.01 -0.01 -0.04 2.71 2.66 1jwdA19 ASP 65 HB3 0.00 0.05 0.05 -0.04 2.70 2.75 1jwdA19 GLN 66 H 0.00 0.25 0.42 -0.55 8.47 8.60 1jwdA19 GLN 66 HA -0.01 0.03 0.54 -0.75 4.36 4.17 1jwdA19 GLN 66 HB2 0.00 0.05 0.16 -0.04 2.15 2.33 1jwdA19 GLN 66 HB3 -0.00 -0.08 0.07 -0.04 2.02 1.97 1jwdA19 GLN 66 HG2 -0.00 -0.01 0.05 -0.04 2.40 2.40 1jwdA19 GLN 66 HG3 -0.00 0.00 0.05 -0.04 2.39 2.40 1jwdA19 GLN 66 HE21 -0.01 -0.01 0.05 -0.04 6.97 6.96 1jwdA19 GLN 66 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.66 1jwdA19 GLU 67 H 0.01 0.56 0.00 -0.55 8.60 8.62 1jwdA19 GLU 67 HA 0.00 0.16 0.89 -0.75 4.29 4.59 1jwdA19 GLU 67 HB2 0.02 0.00 -0.10 -0.04 2.09 1.98 1jwdA19 GLU 67 HB3 0.02 -0.04 -0.29 -0.04 1.99 1.64 1jwdA19 GLU 67 HG2 -0.01 0.02 -0.30 -0.04 2.34 2.01 1jwdA19 GLU 67 HG3 0.00 -0.04 -0.27 -0.04 2.34 1.99 1jwdA19 VAL 68 H 0.03 0.80 0.21 -0.55 8.24 8.73 1jwdA19 VAL 68 HA 0.06 0.20 0.55 -0.75 4.13 4.18 1jwdA19 VAL 68 HB 0.11 -0.11 0.19 -0.04 2.12 2.26 1jwdA19 VAL 68 HG13 0.14 0.03 -0.17 -0.04 0.97 0.93 1jwdA19 VAL 68 HG23 -0.01 0.03 -0.18 -0.04 0.95 0.75 1jwdA19 ASN 69 H 0.09 0.27 0.10 -0.55 8.53 8.44 1jwdA19 ASN 69 HA 0.22 0.12 0.62 -0.75 4.76 4.97 1jwdA19 ASN 69 HB2 0.07 -0.02 0.08 -0.04 2.88 2.97 1jwdA19 ASN 69 HB3 0.12 0.01 0.10 -0.04 2.79 2.97 1jwdA19 ASN 69 HD21 0.05 0.01 -0.02 -0.04 7.03 7.03 1jwdA19 ASN 69 HD22 0.05 0.06 -0.02 -0.04 7.74 7.79 1jwdA19 PHE 70 H 0.29 0.47 0.29 -0.55 8.34 8.84 1jwdA19 PHE 70 HA -0.93 0.08 0.24 -0.75 4.62 3.25 1jwdA19 PHE 70 HB2 -0.32 0.17 0.16 -0.04 3.15 3.11 1jwdA19 PHE 70 HB3 -0.12 -0.05 0.22 -0.04 3.06 3.06 1jwdA19 PHE 70 HD2 -1.11 -0.01 -0.01 -0.04 7.28 6.11 1jwdA19 PHE 70 HE2 -0.08 0.03 -0.08 -0.04 7.38 7.21 1jwdA19 PHE 70 HZ -0.02 0.02 -0.06 -0.04 7.32 7.22 1jwdA19 GLN 71 H -0.08 0.17 0.00 -0.55 8.47 8.02 1jwdA19 GLN 71 HA -0.55 0.07 0.37 -0.75 4.36 3.50 1jwdA19 GLN 71 HB2 -0.07 0.02 0.12 -0.04 2.15 2.18 1jwdA19 GLN 71 HB3 -0.06 0.03 0.04 -0.04 2.02 2.00 1jwdA19 GLN 71 HG2 -0.09 0.00 -0.05 -0.04 2.40 2.22 1jwdA19 GLN 71 HG3 -0.14 -0.00 0.08 -0.04 2.39 2.29 1jwdA19 GLN 71 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 1jwdA19 GLN 71 HE22 -0.01 0.03 -0.00 -0.04 7.69 7.66 1jwdA19 GLU 72 H -0.06 0.23 -0.43 -0.55 8.60 7.79 1jwdA19 GLU 72 HA -0.02 0.06 0.54 -0.75 4.29 4.12 1jwdA19 GLU 72 HB2 0.05 0.06 0.13 -0.04 2.09 2.28 1jwdA19 GLU 72 HB3 0.04 0.06 0.11 -0.04 1.99 2.16 1jwdA19 GLU 72 HG2 0.01 -0.12 -0.01 -0.04 2.34 2.17 1jwdA19 GLU 72 HG3 0.02 0.07 0.02 -0.04 2.34 2.42 1jwdA19 TYR 73 H 0.07 0.57 -0.10 -0.55 8.29 8.28 1jwdA19 TYR 73 HA 0.05 0.03 0.47 -0.75 4.56 4.36 1jwdA19 TYR 73 HB2 0.17 -0.03 -0.04 -0.04 3.06 3.12 1jwdA19 TYR 73 HB3 -0.15 0.10 0.05 -0.04 2.98 2.93 1jwdA19 TYR 73 HD2 -0.14 0.02 -0.04 -0.04 7.15 6.95 1jwdA19 TYR 73 HE2 0.17 0.00 -0.11 -0.04 6.85 6.87 1jwdA19 ILE 74 H -0.23 0.61 -0.09 -0.55 8.25 7.99 1jwdA19 ILE 74 HA -0.38 0.02 0.36 -0.75 4.18 3.43 1jwdA19 ILE 74 HB -0.35 0.10 0.17 -0.04 1.89 1.76 1jwdA19 ILE 74 HG12 -0.86 0.13 -0.01 -0.04 1.49 0.71 1jwdA19 ILE 74 HG13 -0.72 -0.04 -0.04 -0.04 1.21 0.37 1jwdA19 ILE 74 HG23 -0.16 -0.01 -0.08 -0.04 0.93 0.64 1jwdA19 ILE 74 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.79 1jwdA19 THR 75 H -0.14 0.67 -0.07 -0.55 8.28 8.20 1jwdA19 THR 75 HA -0.10 -0.01 0.40 -0.75 4.39 3.93 1jwdA19 THR 75 HB -0.03 0.07 0.22 -0.04 4.32 4.54 1jwdA19 THR 75 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.10 1jwdA19 PHE 76 H 0.06 0.71 -0.17 -0.55 8.34 8.39 1jwdA19 PHE 76 HA -0.09 -0.02 0.48 -0.75 4.62 4.24 1jwdA19 PHE 76 HB2 -0.05 0.07 0.13 -0.04 3.15 3.26 1jwdA19 PHE 76 HB3 -0.09 0.10 0.18 -0.04 3.06 3.21 1jwdA19 PHE 76 HD2 -0.07 0.05 -0.18 -0.04 7.28 7.04 1jwdA19 PHE 76 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.21 1jwdA19 PHE 76 HZ -0.05 -0.02 -0.03 -0.04 7.32 7.18 1jwdA19 LEU 77 H -0.11 0.69 -0.08 -0.55 8.37 8.32 1jwdA19 LEU 77 HA -0.18 -0.03 0.53 -0.75 4.35 3.91 1jwdA19 LEU 77 HB2 -0.29 0.13 0.18 -0.04 1.64 1.63 1jwdA19 LEU 77 HB3 -0.16 -0.05 0.04 -0.04 1.64 1.42 1jwdA19 LEU 77 HG -0.33 0.08 0.03 -0.04 1.64 1.38 1jwdA19 LEU 77 HD13 -0.63 -0.02 -0.06 -0.04 0.93 0.17 1jwdA19 LEU 77 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1jwdA19 GLY 78 H -0.17 0.56 -0.27 -0.55 8.43 8.00 1jwdA19 GLY 78 HA2 -0.13 -0.02 0.48 -0.51 4.01 3.84 1jwdA19 GLY 78 HA3 -0.14 0.07 0.33 -0.51 4.01 3.76 1jwdA19 ALA 79 H -0.28 0.59 0.05 -0.55 8.40 8.21 1jwdA19 ALA 79 HA -0.23 -0.01 0.44 -0.75 4.34 3.79 1jwdA19 ALA 79 HB3 -0.44 0.02 0.13 -0.04 1.41 1.07 1jwdA19 LEU 80 H -0.59 0.74 -0.13 -0.55 8.37 7.84 1jwdA19 LEU 80 HA -0.57 -0.03 0.39 -0.75 4.35 3.39 1jwdA19 LEU 80 HB2 -0.50 0.07 0.10 -0.04 1.64 1.27 1jwdA19 LEU 80 HB3 -0.35 0.12 0.13 -0.04 1.64 1.49 1jwdA19 LEU 80 HG -0.99 -0.03 -0.01 -0.04 1.64 0.56 1jwdA19 LEU 80 HD13 -0.13 -0.01 -0.01 -0.04 0.93 0.74 1jwdA19 LEU 80 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1jwdA19 ALA 81 H -0.28 0.68 -0.12 -0.55 8.40 8.14 1jwdA19 ALA 81 HA -0.02 -0.04 0.41 -0.75 4.34 3.94 1jwdA19 ALA 81 HB3 -0.06 0.02 0.10 -0.04 1.41 1.42 1jwdA19 MET 82 H -0.17 0.65 -0.15 -0.55 8.47 8.26 1jwdA19 MET 82 HA -0.06 0.00 0.36 -0.75 4.52 4.07 1jwdA19 MET 82 HB2 -0.10 -0.00 0.07 -0.04 2.15 2.08 1jwdA19 MET 82 HB3 -0.14 0.11 0.15 -0.04 2.03 2.11 1jwdA19 MET 82 HG2 -0.07 -0.04 -0.02 -0.04 2.63 2.45 1jwdA19 MET 82 HG3 -0.07 -0.01 -0.17 -0.04 2.56 2.27 1jwdA19 MET 82 HE3 -0.04 -0.00 -0.02 -0.04 2.10 1.99 1jwdA19 ILE 83 H -0.22 0.66 -0.13 -0.55 8.25 8.00 1jwdA19 ILE 83 HA -0.07 -0.02 0.49 -0.75 4.18 3.83 1jwdA19 ILE 83 HB -0.35 0.13 0.21 -0.04 1.89 1.84 1jwdA19 ILE 83 HG12 -0.10 -0.07 0.04 -0.04 1.49 1.32 1jwdA19 ILE 83 HG13 -0.17 0.10 0.05 -0.04 1.21 1.15 1jwdA19 ILE 83 HG23 -0.05 -0.04 -0.04 -0.04 0.93 0.77 1jwdA19 ILE 83 HD13 -0.20 -0.03 -0.09 -0.04 0.88 0.51 1jwdA19 TYR 84 H -0.19 0.66 -0.20 -0.55 8.29 8.01 1jwdA19 TYR 84 HA -0.03 -0.00 0.61 -0.75 4.56 4.39 1jwdA19 TYR 84 HB2 -0.04 0.15 0.26 -0.04 3.06 3.39 1jwdA19 TYR 84 HB3 -0.02 -0.16 0.20 -0.04 2.98 2.96 1jwdA19 TYR 84 HD2 -0.03 -0.03 -0.07 -0.04 7.15 6.99 1jwdA19 TYR 84 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 1jwdA19 ASN 85 H 0.06 0.70 -0.36 -0.55 8.53 8.38 1jwdA19 ASN 85 HA 0.02 0.12 0.14 -0.75 4.76 4.29 1jwdA19 ASN 85 HB2 0.00 0.22 0.17 -0.04 2.88 3.23 1jwdA19 ASN 85 HB3 0.01 -0.08 0.09 -0.04 2.79 2.77 1jwdA19 ASN 85 HD21 -0.02 0.22 0.10 -0.04 7.03 7.29 1jwdA19 ASN 85 HD22 -0.01 -0.05 0.03 -0.04 7.74 7.66 1jwdA19 GLU 86 H 0.04 0.11 -0.28 -0.55 8.60 7.91 1jwdA19 GLU 86 HA 0.01 0.07 0.51 -0.75 4.29 4.13 1jwdA19 GLU 86 HB2 0.01 -0.00 0.10 -0.04 2.09 2.15 1jwdA19 GLU 86 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.98 1jwdA19 GLU 86 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 1jwdA19 GLU 86 HG3 -0.01 -0.01 -0.00 -0.04 2.34 2.28 1jwdA19 ALA 87 H 0.04 0.32 -0.16 -0.55 8.40 8.05 1jwdA19 ALA 87 HA 0.00 -0.01 0.43 -0.75 4.34 4.01 1jwdA19 ALA 87 HB3 0.04 0.03 0.10 -0.04 1.41 1.53 1jwdA19 LEU 88 H 0.04 0.47 -0.15 -0.55 8.37 8.18 1jwdA19 LEU 88 HA 0.01 -0.03 0.29 -0.75 4.35 3.87 1jwdA19 LEU 88 HB2 0.01 0.15 -0.02 -0.04 1.64 1.73 1jwdA19 LEU 88 HB3 0.00 0.05 0.09 -0.04 1.64 1.74 1jwdA19 LEU 88 HG -0.02 -0.04 -0.04 -0.04 1.64 1.50 1jwdA19 LEU 88 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1jwdA19 LEU 88 HD23 -0.02 -0.01 -0.19 -0.04 0.89 0.62 1jwdA19 LYS 89 H 0.01 0.63 -0.13 -0.55 8.42 8.37 1jwdA19 LYS 89 HA -0.00 -0.05 0.45 -0.75 4.32 3.96 1jwdA19 LYS 89 HB2 0.00 0.08 0.21 -0.04 1.87 2.12 1jwdA19 LYS 89 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.74 1jwdA19 LYS 89 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 1jwdA19 LYS 89 HG3 0.00 0.12 0.08 -0.04 1.46 1.62 1jwdA19 LYS 89 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1jwdA19 LYS 89 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1jwdA19 LYS 89 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1jwdA19 LYS 89 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1jwdA19 GLY 90 H 0.00 0.56 -0.11 -0.55 8.43 8.34 1jwdA19 GLY 90 HA2 -0.00 -0.05 0.18 -0.51 4.01 3.63 1jwdA19 GLY 90 HA3 0.00 0.16 0.07 -0.51 4.01 3.72