============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 24 1.000 -0.531 -0.674 6.689 -99.200 -91.000 PHE 29 1.000 3.381 -7.235 -2.242 -99.200 -91.000 PHE 30 1.000 3.581 -2.246 -0.323 -99.200 -91.000 PHE 47 1.000 1.984 5.497 -3.116 -99.200 -91.000 PHE 49 1.000 -0.232 -4.075 -3.169 -99.200 -91.000 TYR 57 0.840 -4.578 13.907 -2.872 -99.200 -91.000 TYR 65 0.840 -12.577 4.392 -4.840 -99.200 -91.000 PHE 66 1.000 -4.432 -2.262 -2.275 -99.200 -91.000 PHE 70 1.000 -4.819 -7.223 -7.331 -99.200 -91.000 PHE 102 1.000 4.714 3.008 -0.177 -99.200 -91.000 HIS 107 0.900 14.961 7.682 4.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlnA19 SER 1 HA 0.07 -0.14 0.14 -0.75 4.49 3.80 2nlnA19 SER 1 HB2 0.48 -0.05 -0.12 -0.04 3.95 4.21 2nlnA19 SER 1 HB3 0.38 -0.01 -0.02 -0.04 3.93 4.23 2nlnA19 ILE 2 H 0.22 0.07 0.02 -0.55 8.25 8.02 2nlnA19 ILE 2 HA 0.13 0.15 0.33 -0.75 4.18 4.04 2nlnA19 ILE 2 HB 0.20 -0.24 0.10 -0.04 1.89 1.91 2nlnA19 ILE 2 HG12 0.05 0.15 0.24 -0.04 1.49 1.89 2nlnA19 ILE 2 HG13 0.24 0.08 0.14 -0.04 1.21 1.62 2nlnA19 ILE 2 HG23 0.06 -0.01 -0.13 -0.04 0.93 0.80 2nlnA19 ILE 2 HD13 0.03 -0.02 0.05 -0.04 0.88 0.90 2nlnA19 THR 3 H 0.28 0.05 -0.14 -0.55 8.28 7.91 2nlnA19 THR 3 HA 0.12 -0.05 0.03 -0.75 4.39 3.74 2nlnA19 THR 3 HB 0.08 -0.08 0.03 -0.04 4.32 4.31 2nlnA19 THR 3 HG23 0.17 0.08 -0.43 -0.04 1.22 0.99 2nlnA19 ASP 4 H 0.09 -0.02 -0.70 -0.55 8.40 7.22 2nlnA19 ASP 4 HA 0.04 0.13 0.36 -0.75 4.63 4.41 2nlnA19 ASP 4 HB2 0.04 -0.16 0.03 -0.04 2.71 2.58 2nlnA19 ASP 4 HB3 0.03 0.02 -0.03 -0.04 2.70 2.67 2nlnA19 ILE 5 H 0.05 0.07 -0.14 -0.55 8.25 7.68 2nlnA19 ILE 5 HA 0.03 0.27 0.88 -0.75 4.18 4.60 2nlnA19 ILE 5 HB 0.03 -0.08 0.16 -0.04 1.89 1.96 2nlnA19 ILE 5 HG12 0.02 0.13 -0.13 -0.04 1.49 1.47 2nlnA19 ILE 5 HG13 0.02 -0.11 -0.24 -0.04 1.21 0.85 2nlnA19 ILE 5 HG23 0.02 0.01 -0.05 -0.04 0.93 0.87 2nlnA19 ILE 5 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 2nlnA19 LEU 6 H 0.03 0.43 -0.13 -0.55 8.37 8.15 2nlnA19 LEU 6 HA 0.03 0.14 0.39 -0.75 4.35 4.16 2nlnA19 LEU 6 HB2 0.09 -0.18 -0.54 -0.04 1.64 0.97 2nlnA19 LEU 6 HB3 0.01 0.09 -0.24 -0.04 1.64 1.46 2nlnA19 LEU 6 HG 0.07 0.06 0.16 -0.04 1.64 1.89 2nlnA19 LEU 6 HD13 0.15 -0.03 -0.13 -0.04 0.93 0.88 2nlnA19 LEU 6 HD23 0.12 -0.02 0.00 -0.04 0.89 0.95 2nlnA19 SER 7 H -0.02 0.23 -0.06 -0.55 8.46 8.07 2nlnA19 SER 7 HA -0.01 0.13 0.71 -0.75 4.49 4.57 2nlnA19 SER 7 HB2 -0.05 0.03 0.11 -0.04 3.95 4.00 2nlnA19 SER 7 HB3 -0.03 -0.15 0.05 -0.04 3.93 3.76 2nlnA19 ALA 8 H -0.01 0.21 0.18 -0.55 8.40 8.23 2nlnA19 ALA 8 HA -0.03 0.12 0.29 -0.75 4.34 3.97 2nlnA19 ALA 8 HB3 0.00 0.04 0.11 -0.04 1.41 1.51 2nlnA19 GLU 9 H -0.03 0.10 -0.02 -0.55 8.60 8.11 2nlnA19 GLU 9 HA -0.03 0.13 0.41 -0.75 4.29 4.04 2nlnA19 GLU 9 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.07 2nlnA19 GLU 9 HB3 -0.02 0.07 -0.00 -0.04 1.99 1.99 2nlnA19 GLU 9 HG2 -0.01 -0.06 0.08 -0.04 2.34 2.31 2nlnA19 GLU 9 HG3 -0.01 0.06 0.04 -0.04 2.34 2.39 2nlnA19 ASP 10 H -0.05 0.08 -0.14 -0.55 8.40 7.74 2nlnA19 ASP 10 HA -0.07 0.05 0.35 -0.75 4.63 4.20 2nlnA19 ASP 10 HB2 -0.07 -0.00 0.05 -0.04 2.71 2.64 2nlnA19 ASP 10 HB3 -0.07 0.09 0.00 -0.04 2.70 2.68 2nlnA19 ILE 11 H -0.16 0.30 -0.69 -0.55 8.25 7.15 2nlnA19 ILE 11 HA -0.58 0.09 0.44 -0.75 4.18 3.38 2nlnA19 ILE 11 HB -0.24 0.23 0.16 -0.04 1.89 2.01 2nlnA19 ILE 11 HG12 -1.23 -0.01 -0.05 -0.04 1.49 0.16 2nlnA19 ILE 11 HG13 -0.29 0.02 -0.05 -0.04 1.21 0.84 2nlnA19 ILE 11 HG23 -0.49 -0.03 -0.18 -0.04 0.93 0.19 2nlnA19 ILE 11 HD13 0.06 -0.03 -0.23 -0.04 0.88 0.64 2nlnA19 ALA 12 H -0.14 0.42 -0.06 -0.55 8.40 8.07 2nlnA19 ALA 12 HA -0.04 0.02 0.41 -0.75 4.34 3.98 2nlnA19 ALA 12 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 2nlnA19 ALA 13 H -0.07 0.47 -0.12 -0.55 8.40 8.13 2nlnA19 ALA 13 HA -0.03 0.06 0.30 -0.75 4.34 3.92 2nlnA19 ALA 13 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 2nlnA19 ALA 14 H -0.11 0.66 -0.08 -0.55 8.40 8.33 2nlnA19 ALA 14 HA -0.07 -0.06 0.31 -0.75 4.34 3.77 2nlnA19 ALA 14 HB3 -0.18 0.03 0.18 -0.04 1.41 1.39 2nlnA19 LEU 15 H -0.14 0.81 -0.24 -0.55 8.37 8.25 2nlnA19 LEU 15 HA 0.05 -0.01 0.56 -0.75 4.35 4.19 2nlnA19 LEU 15 HB2 0.14 0.04 0.15 -0.04 1.64 1.93 2nlnA19 LEU 15 HB3 0.09 0.05 0.18 -0.04 1.64 1.92 2nlnA19 LEU 15 HG 0.28 -0.04 0.05 -0.04 1.64 1.89 2nlnA19 LEU 15 HD13 0.32 -0.01 -0.04 -0.04 0.93 1.16 2nlnA19 LEU 15 HD23 0.14 -0.02 -0.10 -0.04 0.89 0.86 2nlnA19 GLN 16 H 0.00 0.98 0.13 -0.55 8.47 9.04 2nlnA19 GLN 16 HA 0.05 -0.07 0.29 -0.75 4.36 3.87 2nlnA19 GLN 16 HB2 0.01 0.12 0.05 -0.04 2.15 2.28 2nlnA19 GLN 16 HB3 0.02 -0.06 0.10 -0.04 2.02 2.03 2nlnA19 GLN 16 HG2 0.03 -0.09 0.00 -0.04 2.40 2.30 2nlnA19 GLN 16 HG3 0.04 -0.06 0.03 -0.04 2.39 2.36 2nlnA19 GLN 16 HE21 0.07 0.02 -0.08 -0.04 6.97 6.94 2nlnA19 GLN 16 HE22 0.12 -0.05 -0.12 -0.04 7.69 7.60 2nlnA19 GLU 17 H 0.00 0.23 -0.94 -0.55 8.60 7.34 2nlnA19 GLU 17 HA 0.00 -0.01 0.33 -0.75 4.29 3.85 2nlnA19 GLU 17 HB2 -0.01 0.01 0.00 -0.04 2.09 2.04 2nlnA19 GLU 17 HB3 -0.01 0.10 0.13 -0.04 1.99 2.16 2nlnA19 GLU 17 HG2 0.00 -0.05 -0.11 -0.04 2.34 2.13 2nlnA19 GLU 17 HG3 -0.00 -0.03 -0.11 -0.04 2.34 2.15 2nlnA19 CYS 18 H 0.02 0.17 0.05 -0.55 8.50 8.19 2nlnA19 CYS 18 HA 0.02 0.22 0.78 -0.75 4.58 4.84 2nlnA19 CYS 18 HB2 0.02 0.00 0.05 -0.04 2.97 3.00 2nlnA19 CYS 18 HB3 0.03 -0.05 0.05 -0.04 2.97 2.96 2nlnA19 GLN 19 H 0.04 0.20 -0.31 -0.55 8.47 7.85 2nlnA19 GLN 19 HA 0.07 -0.13 0.17 -0.75 4.36 3.71 2nlnA19 GLN 19 HB2 0.07 0.43 0.12 -0.04 2.15 2.73 2nlnA19 GLN 19 HB3 0.06 0.04 -0.04 -0.04 2.02 2.03 2nlnA19 GLN 19 HG2 0.08 -0.04 -0.23 -0.04 2.40 2.17 2nlnA19 GLN 19 HG3 0.11 -0.16 0.02 -0.04 2.39 2.32 2nlnA19 GLN 19 HE21 0.15 -0.13 -0.05 -0.04 6.97 6.91 2nlnA19 GLN 19 HE22 0.14 0.04 -0.06 -0.04 7.69 7.77 2nlnA19 ASP 20 H 0.07 -0.01 0.12 -0.55 8.40 8.03 2nlnA19 ASP 20 HA 0.04 0.11 0.39 -0.75 4.63 4.42 2nlnA19 ASP 20 HB2 0.04 0.39 0.19 -0.04 2.71 3.28 2nlnA19 ASP 20 HB3 0.04 -0.03 -0.18 -0.04 2.70 2.49 2nlnA19 PRO 21 HA 0.03 -0.02 0.40 -0.51 4.44 4.34 2nlnA19 PRO 21 HB2 0.02 -0.01 0.24 -0.04 2.28 2.49 2nlnA19 PRO 21 HB3 0.02 -0.01 0.08 -0.04 2.02 2.08 2nlnA19 PRO 21 HG2 0.02 0.09 0.07 -0.04 2.03 2.18 2nlnA19 PRO 21 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 2nlnA19 PRO 21 HD2 0.03 0.22 0.18 -0.04 3.68 4.08 2nlnA19 PRO 21 HD3 0.03 0.13 0.13 -0.04 3.65 3.90 2nlnA19 ASP 22 H 0.03 0.44 0.46 -0.55 8.40 8.78 2nlnA19 ASP 22 HA 0.02 -0.02 0.11 -0.75 4.63 3.99 2nlnA19 ASP 22 HB2 0.02 0.17 0.43 -0.04 2.71 3.28 2nlnA19 ASP 22 HB3 0.03 -0.00 -0.37 -0.04 2.70 2.32 2nlnA19 THR 23 H 0.06 0.29 0.21 -0.55 8.28 8.29 2nlnA19 THR 23 HA 0.08 0.24 0.81 -0.75 4.39 4.76 2nlnA19 THR 23 HB 0.05 0.01 -0.06 -0.04 4.32 4.27 2nlnA19 THR 23 HG23 0.07 -0.05 -0.24 -0.04 1.22 0.96 2nlnA19 PHE 24 H 0.09 -0.07 0.10 -0.55 8.34 7.91 2nlnA19 PHE 24 HA 0.03 -0.10 0.41 -0.75 4.62 4.21 2nlnA19 PHE 24 HB2 0.01 0.18 -0.12 -0.04 3.15 3.17 2nlnA19 PHE 24 HB3 -0.01 0.05 0.40 -0.04 3.06 3.46 2nlnA19 PHE 24 HD2 -0.01 -0.05 -0.17 -0.04 7.28 7.00 2nlnA19 PHE 24 HE2 0.01 -0.03 0.00 -0.04 7.38 7.32 2nlnA19 PHE 24 HZ 0.00 0.05 -0.03 -0.04 7.32 7.30 2nlnA19 GLU 25 H 0.05 0.06 0.18 -0.55 8.60 8.34 2nlnA19 GLU 25 HA 0.11 0.22 0.52 -0.75 4.29 4.38 2nlnA19 GLU 25 HB2 0.21 0.03 0.08 -0.04 2.09 2.36 2nlnA19 GLU 25 HB3 0.16 0.11 0.07 -0.04 1.99 2.29 2nlnA19 GLU 25 HG2 0.10 -0.17 0.05 -0.04 2.34 2.28 2nlnA19 GLU 25 HG3 0.09 -0.09 0.13 -0.04 2.34 2.43 2nlnA19 PRO 26 HA -0.66 0.16 0.36 -0.51 4.44 3.80 2nlnA19 PRO 26 HB2 0.24 0.09 -0.06 -0.04 2.28 2.51 2nlnA19 PRO 26 HB3 -0.06 0.09 0.02 -0.04 2.02 2.03 2nlnA19 PRO 26 HG2 0.12 0.07 -0.02 -0.04 2.03 2.15 2nlnA19 PRO 26 HG3 -0.12 0.06 0.01 -0.04 2.03 1.94 2nlnA19 PRO 26 HD2 -0.01 0.00 0.00 -0.04 3.68 3.64 2nlnA19 PRO 26 HD3 0.03 0.09 0.17 -0.04 3.65 3.91 2nlnA19 GLN 27 H 0.53 0.15 -0.12 -0.55 8.47 8.48 2nlnA19 GLN 27 HA 0.19 0.04 0.32 -0.75 4.36 4.17 2nlnA19 GLN 27 HB2 -0.98 0.01 0.03 -0.04 2.15 1.17 2nlnA19 GLN 27 HB3 -0.34 0.08 -0.07 -0.04 2.02 1.65 2nlnA19 GLN 27 HG2 -0.06 0.01 0.01 -0.04 2.40 2.32 2nlnA19 GLN 27 HG3 0.20 -0.07 -0.00 -0.04 2.39 2.48 2nlnA19 GLN 27 HE21 -2.63 -0.07 -0.03 -0.04 6.97 4.20 2nlnA19 GLN 27 HE22 -0.76 0.07 -0.06 -0.04 7.69 6.90 2nlnA19 LYS 28 H -0.02 0.16 -0.49 -0.55 8.42 7.52 2nlnA19 LYS 28 HA -0.06 0.01 0.42 -0.75 4.32 3.92 2nlnA19 LYS 28 HB2 0.02 0.15 0.14 -0.04 1.87 2.14 2nlnA19 LYS 28 HB3 -0.01 0.39 0.07 -0.04 1.79 2.19 2nlnA19 LYS 28 HG2 -0.03 -0.03 0.10 -0.04 1.46 1.45 2nlnA19 LYS 28 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.38 2nlnA19 LYS 28 HD2 0.01 -0.04 0.08 -0.04 1.69 1.70 2nlnA19 LYS 28 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 2nlnA19 LYS 28 HE2 0.07 0.32 -0.05 -0.04 2.99 3.29 2nlnA19 LYS 28 HE3 0.04 -0.09 -0.16 -0.04 2.99 2.74 2nlnA19 PHE 29 H -0.12 0.28 -0.28 -0.55 8.34 7.67 2nlnA19 PHE 29 HA -0.17 0.03 0.11 -0.75 4.62 3.83 2nlnA19 PHE 29 HB2 -0.36 0.05 0.14 -0.04 3.15 2.94 2nlnA19 PHE 29 HB3 -0.99 0.20 0.22 -0.04 3.06 2.45 2nlnA19 PHE 29 HD2 -0.10 0.04 -0.32 -0.04 7.28 6.86 2nlnA19 PHE 29 HE2 0.06 -0.01 -0.09 -0.04 7.38 7.30 2nlnA19 PHE 29 HZ 0.05 -0.06 -0.19 -0.04 7.32 7.08 2nlnA19 PHE 30 H -0.42 0.48 -0.25 -0.55 8.34 7.60 2nlnA19 PHE 30 HA 0.21 -0.02 0.42 -0.75 4.62 4.48 2nlnA19 PHE 30 HB2 0.08 0.07 0.14 -0.04 3.15 3.40 2nlnA19 PHE 30 HB3 0.16 -0.06 0.04 -0.04 3.06 3.17 2nlnA19 PHE 30 HD2 0.18 -0.05 -0.12 -0.04 7.28 7.25 2nlnA19 PHE 30 HE2 -0.40 -0.05 -0.12 -0.04 7.38 6.78 2nlnA19 PHE 30 HZ -0.13 -0.04 -0.07 -0.04 7.32 7.04 2nlnA19 GLN 31 H 0.13 0.87 0.06 -0.55 8.47 8.97 2nlnA19 GLN 31 HA 0.06 -0.10 0.22 -0.75 4.36 3.78 2nlnA19 GLN 31 HB2 -0.02 0.05 0.12 -0.04 2.15 2.26 2nlnA19 GLN 31 HB3 -0.03 -0.07 0.15 -0.04 2.02 2.03 2nlnA19 GLN 31 HG2 -0.05 -0.01 -0.07 -0.04 2.40 2.23 2nlnA19 GLN 31 HG3 -0.02 -0.00 -0.17 -0.04 2.39 2.16 2nlnA19 GLN 31 HE21 -0.07 0.14 -0.05 -0.04 6.97 6.95 2nlnA19 GLN 31 HE22 -0.06 -0.03 -0.05 -0.04 7.69 7.50 2nlnA19 THR 32 H -0.02 0.37 0.02 -0.55 8.28 8.10 2nlnA19 THR 32 HA -0.03 0.01 0.31 -0.75 4.39 3.93 2nlnA19 THR 32 HB -0.06 0.10 0.16 -0.04 4.32 4.48 2nlnA19 THR 32 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.01 2nlnA19 SER 33 H -0.06 0.26 -0.37 -0.55 8.46 7.75 2nlnA19 SER 33 HA -0.06 0.03 0.54 -0.75 4.49 4.25 2nlnA19 SER 33 HB2 -0.18 0.15 -0.63 -0.04 3.95 3.25 2nlnA19 SER 33 HB3 -0.20 0.16 0.08 -0.04 3.93 3.93 2nlnA19 GLY 34 H 0.03 0.40 0.14 -0.55 8.43 8.45 2nlnA19 GLY 34 HA2 0.03 0.08 0.70 -0.51 4.01 4.30 2nlnA19 GLY 34 HA3 0.08 -0.08 0.37 -0.51 4.01 3.87 2nlnA19 LEU 35 H 0.15 0.50 -0.03 -0.55 8.37 8.44 2nlnA19 LEU 35 HA 0.08 -0.04 0.22 -0.75 4.35 3.85 2nlnA19 LEU 35 HB2 0.15 -0.12 -0.61 -0.04 1.64 1.02 2nlnA19 LEU 35 HB3 0.05 0.14 -0.14 -0.04 1.64 1.65 2nlnA19 LEU 35 HG 0.06 0.07 0.01 -0.04 1.64 1.75 2nlnA19 LEU 35 HD13 0.15 -0.03 -0.03 -0.04 0.93 0.98 2nlnA19 LEU 35 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 2nlnA19 SER 36 H 0.03 0.38 -0.31 -0.55 8.46 8.02 2nlnA19 SER 36 HA 0.00 -0.03 0.30 -0.75 4.49 4.01 2nlnA19 SER 36 HB2 -0.00 -0.11 0.02 -0.04 3.95 3.82 2nlnA19 SER 36 HB3 -0.00 0.11 0.03 -0.04 3.93 4.02 2nlnA19 LYS 37 H 0.02 0.65 -0.50 -0.55 8.42 8.03 2nlnA19 LYS 37 HA 0.02 0.12 0.65 -0.75 4.32 4.36 2nlnA19 LYS 37 HB2 0.01 -0.01 0.02 -0.04 1.87 1.86 2nlnA19 LYS 37 HB3 0.01 -0.11 0.19 -0.04 1.79 1.84 2nlnA19 LYS 37 HG2 0.00 0.02 -0.68 -0.04 1.46 0.76 2nlnA19 LYS 37 HG3 0.00 -0.11 -0.06 -0.04 1.46 1.26 2nlnA19 LYS 37 HD2 0.01 -0.14 0.07 -0.04 1.69 1.59 2nlnA19 LYS 37 HD3 0.01 0.23 0.33 -0.04 1.68 2.20 2nlnA19 LYS 37 HE2 -0.00 0.08 0.06 -0.04 2.99 3.08 2nlnA19 LYS 37 HE3 -0.00 -0.10 0.02 -0.04 2.99 2.86 2nlnA19 MET 38 H 0.03 0.49 0.09 -0.55 8.47 8.53 2nlnA19 MET 38 HA 0.02 0.13 0.96 -0.75 4.52 4.88 2nlnA19 MET 38 HB2 0.03 -0.02 -0.06 -0.04 2.15 2.06 2nlnA19 MET 38 HB3 0.03 0.02 -0.04 -0.04 2.03 2.00 2nlnA19 MET 38 HG2 0.05 0.14 -0.75 -0.04 2.63 2.04 2nlnA19 MET 38 HG3 0.05 0.18 0.01 -0.04 2.56 2.75 2nlnA19 MET 38 HE3 0.10 -0.02 -0.06 -0.04 2.10 2.07 2nlnA19 SER 39 H 0.02 0.07 0.12 -0.55 8.46 8.12 2nlnA19 SER 39 HA 0.02 0.23 0.51 -0.75 4.49 4.49 2nlnA19 SER 39 HB2 0.01 -0.10 0.09 -0.04 3.95 3.91 2nlnA19 SER 39 HB3 0.00 -0.10 0.16 -0.04 3.93 3.96 2nlnA19 ALA 40 H -0.00 0.16 0.16 -0.55 8.40 8.18 2nlnA19 ALA 40 HA 0.02 0.18 0.39 -0.75 4.34 4.17 2nlnA19 ALA 40 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 2nlnA19 SER 41 H -0.00 0.08 -0.12 -0.55 8.46 7.88 2nlnA19 SER 41 HA -0.00 0.10 0.32 -0.75 4.49 4.15 2nlnA19 SER 41 HB2 -0.00 0.07 -0.03 -0.04 3.95 3.95 2nlnA19 SER 41 HB3 -0.00 0.06 0.09 -0.04 3.93 4.04 2nlnA19 GLN 42 H 0.00 0.15 -0.17 -0.55 8.47 7.91 2nlnA19 GLN 42 HA -0.00 0.05 0.34 -0.75 4.36 4.00 2nlnA19 GLN 42 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 2nlnA19 GLN 42 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 2nlnA19 GLN 42 HG2 0.02 0.03 -0.01 -0.04 2.40 2.39 2nlnA19 GLN 42 HG3 0.01 0.05 -0.28 -0.04 2.39 2.14 2nlnA19 GLN 42 HE21 0.02 0.11 -0.02 -0.04 6.97 7.04 2nlnA19 GLN 42 HE22 0.02 -0.12 0.06 -0.04 7.69 7.60 2nlnA19 VAL 43 H 0.00 0.24 -0.74 -0.55 8.24 7.19 2nlnA19 VAL 43 HA -0.05 -0.02 0.29 -0.75 4.13 3.60 2nlnA19 VAL 43 HB 0.03 0.12 0.07 -0.04 2.12 2.29 2nlnA19 VAL 43 HG13 0.17 -0.04 -0.07 -0.04 0.97 0.99 2nlnA19 VAL 43 HG23 0.05 -0.01 0.05 -0.04 0.95 1.00 2nlnA19 LYS 44 H -0.02 0.48 -0.18 -0.55 8.42 8.15 2nlnA19 LYS 44 HA 0.01 -0.03 0.41 -0.75 4.32 3.95 2nlnA19 LYS 44 HB2 -0.01 0.18 0.16 -0.04 1.87 2.17 2nlnA19 LYS 44 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 2nlnA19 LYS 44 HG2 0.02 -0.07 0.02 -0.04 1.46 1.39 2nlnA19 LYS 44 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 2nlnA19 LYS 44 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 2nlnA19 LYS 44 HD3 -0.00 0.10 0.12 -0.04 1.68 1.85 2nlnA19 LYS 44 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 2nlnA19 LYS 44 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 2nlnA19 ASP 45 H -0.03 0.22 -0.21 -0.55 8.40 7.83 2nlnA19 ASP 45 HA -0.04 0.08 0.41 -0.75 4.63 4.32 2nlnA19 ASP 45 HB2 -0.01 -0.01 0.16 -0.04 2.71 2.80 2nlnA19 ASP 45 HB3 -0.01 -0.04 -0.05 -0.04 2.70 2.56 2nlnA19 ILE 46 H -0.08 0.89 0.01 -0.55 8.25 8.51 2nlnA19 ILE 46 HA -0.07 -0.05 0.40 -0.75 4.18 3.71 2nlnA19 ILE 46 HB -0.15 0.06 0.13 -0.04 1.89 1.89 2nlnA19 ILE 46 HG12 0.01 0.05 -0.10 -0.04 1.49 1.41 2nlnA19 ILE 46 HG13 0.05 -0.09 -0.02 -0.04 1.21 1.10 2nlnA19 ILE 46 HG23 -0.50 -0.01 -0.13 -0.04 0.93 0.25 2nlnA19 ILE 46 HD13 0.01 -0.04 -0.06 -0.04 0.88 0.74 2nlnA19 PHE 47 H -0.39 1.07 -0.01 -0.55 8.34 8.47 2nlnA19 PHE 47 HA -1.25 -0.07 0.31 -0.75 4.62 2.85 2nlnA19 PHE 47 HB2 -1.25 0.02 0.05 -0.04 3.15 1.93 2nlnA19 PHE 47 HB3 -0.43 0.21 0.06 -0.04 3.06 2.86 2nlnA19 PHE 47 HD2 -0.31 0.01 -0.01 -0.04 7.28 6.93 2nlnA19 PHE 47 HE2 0.11 -0.08 -0.12 -0.04 7.38 7.25 2nlnA19 PHE 47 HZ 0.10 0.30 -0.18 -0.04 7.32 7.50 2nlnA19 ARG 48 H -0.19 0.31 -1.00 -0.55 8.46 7.02 2nlnA19 ARG 48 HA -0.35 -0.12 0.20 -0.75 4.34 3.31 2nlnA19 ARG 48 HB2 -0.07 0.23 0.08 -0.04 1.90 2.09 2nlnA19 ARG 48 HB3 -0.09 -0.05 0.02 -0.04 1.80 1.64 2nlnA19 ARG 48 HG2 -0.10 0.17 0.19 -0.04 1.67 1.89 2nlnA19 ARG 48 HG3 -0.06 -0.09 0.04 -0.04 1.67 1.52 2nlnA19 ARG 48 HD2 -0.14 -0.03 -0.09 -0.04 3.22 2.92 2nlnA19 ARG 48 HD3 -0.21 -0.07 -0.13 -0.04 3.22 2.77 2nlnA19 PHE 49 H -0.03 0.71 -0.41 -0.55 8.34 8.06 2nlnA19 PHE 49 HA -0.04 0.03 0.37 -0.75 4.62 4.22 2nlnA19 PHE 49 HB2 -0.04 -0.01 0.16 -0.04 3.15 3.22 2nlnA19 PHE 49 HB3 0.07 -0.12 0.06 -0.04 3.06 3.03 2nlnA19 PHE 49 HD2 -0.27 -0.12 -0.07 -0.04 7.28 6.78 2nlnA19 PHE 49 HE2 -0.44 0.03 -0.05 -0.04 7.38 6.88 2nlnA19 PHE 49 HZ -0.07 -0.02 -0.07 -0.04 7.32 7.12 2nlnA19 ILE 50 H 0.01 0.25 -0.17 -0.55 8.25 7.80 2nlnA19 ILE 50 HA -0.40 0.03 0.44 -0.75 4.18 3.50 2nlnA19 ILE 50 HB -0.02 -0.16 0.14 -0.04 1.89 1.80 2nlnA19 ILE 50 HG12 0.31 -0.05 0.02 -0.04 1.49 1.73 2nlnA19 ILE 50 HG13 0.29 0.28 0.11 -0.04 1.21 1.85 2nlnA19 ILE 50 HG23 -0.02 -0.01 0.09 -0.04 0.93 0.96 2nlnA19 ILE 50 HD13 0.64 -0.02 -0.01 -0.04 0.88 1.46 2nlnA19 ASP 51 H 0.03 0.05 0.07 -0.55 8.40 8.00 2nlnA19 ASP 51 HA 0.00 0.38 0.73 -0.75 4.63 4.99 2nlnA19 ASP 51 HB2 0.12 -0.08 -0.01 -0.04 2.71 2.70 2nlnA19 ASP 51 HB3 0.04 -0.07 -0.05 -0.04 2.70 2.58 2nlnA19 ASN 52 H -0.44 0.08 -0.48 -0.55 8.53 7.15 2nlnA19 ASN 52 HA -0.32 -0.05 0.10 -0.75 4.76 3.74 2nlnA19 ASN 52 HB2 -2.73 0.02 -0.18 -0.04 2.88 -0.05 2nlnA19 ASN 52 HB3 -0.72 0.12 -0.26 -0.04 2.79 1.89 2nlnA19 ASN 52 HD21 0.04 -0.01 0.05 -0.04 7.03 7.07 2nlnA19 ASN 52 HD22 0.17 -0.07 0.03 -0.04 7.74 7.83 2nlnA19 ASP 53 H -0.15 0.16 -1.04 -0.55 8.40 6.83 2nlnA19 ASP 53 HA -0.07 0.05 0.91 -0.75 4.63 4.76 2nlnA19 ASP 53 HB2 -0.08 -0.01 -0.05 -0.04 2.71 2.53 2nlnA19 ASP 53 HB3 -0.06 0.07 0.14 -0.04 2.70 2.81 2nlnA19 GLN 54 H -0.06 -0.09 -0.01 -0.55 8.47 7.76 2nlnA19 GLN 54 HA -0.03 0.17 0.66 -0.75 4.36 4.40 2nlnA19 GLN 54 HB2 -0.02 -0.04 0.01 -0.04 2.15 2.06 2nlnA19 GLN 54 HB3 -0.00 0.17 -0.10 -0.04 2.02 2.05 2nlnA19 GLN 54 HG2 -0.05 0.25 -0.24 -0.04 2.40 2.32 2nlnA19 GLN 54 HG3 -0.12 -0.08 0.03 -0.04 2.39 2.18 2nlnA19 GLN 54 HE21 -0.12 0.55 0.27 -0.04 6.97 7.62 2nlnA19 GLN 54 HE22 0.00 -0.35 0.11 -0.04 7.69 7.41 2nlnA19 SER 55 H -0.12 0.03 0.16 -0.55 8.46 7.99 2nlnA19 SER 55 HA -0.09 0.20 0.61 -0.75 4.49 4.45 2nlnA19 SER 55 HB2 -0.51 -0.00 0.07 -0.04 3.95 3.47 2nlnA19 SER 55 HB3 -0.18 0.03 0.20 -0.04 3.93 3.93 2nlnA19 GLY 56 H -0.06 0.05 0.14 -0.55 8.43 8.02 2nlnA19 GLY 56 HA2 0.03 0.04 0.42 -0.51 4.01 3.99 2nlnA19 GLY 56 HA3 0.04 0.21 0.72 -0.51 4.01 4.47 2nlnA19 TYR 57 H -0.24 0.15 -0.50 -0.55 8.29 7.14 2nlnA19 TYR 57 HA 0.14 0.09 0.54 -0.75 4.56 4.57 2nlnA19 TYR 57 HB2 0.08 -0.09 -0.08 -0.04 3.06 2.93 2nlnA19 TYR 57 HB3 0.06 0.08 -0.26 -0.04 2.98 2.81 2nlnA19 TYR 57 HD2 0.05 0.03 -0.47 -0.04 7.15 6.72 2nlnA19 TYR 57 HE2 0.03 -0.02 -0.14 -0.04 6.85 6.68 2nlnA19 LEU 58 H 0.37 0.32 0.08 -0.55 8.37 8.59 2nlnA19 LEU 58 HA 0.11 0.21 0.98 -0.75 4.35 4.89 2nlnA19 LEU 58 HB2 0.27 0.02 0.07 -0.04 1.64 1.96 2nlnA19 LEU 58 HB3 0.14 -0.06 -0.02 -0.04 1.64 1.66 2nlnA19 LEU 58 HG 0.33 0.22 -0.12 -0.04 1.64 2.03 2nlnA19 LEU 58 HD13 -0.01 -0.05 -0.14 -0.04 0.93 0.68 2nlnA19 LEU 58 HD23 -0.01 0.07 -0.65 -0.04 0.89 0.25 2nlnA19 ASP 59 H 0.11 0.15 0.19 -0.55 8.40 8.30 2nlnA19 ASP 59 HA 0.12 0.50 1.00 -0.75 4.63 5.49 2nlnA19 ASP 59 HB2 0.40 0.05 -0.33 -0.04 2.71 2.79 2nlnA19 ASP 59 HB3 0.16 -0.13 0.03 -0.04 2.70 2.72 2nlnA19 GLY 60 H 0.04 0.51 0.25 -0.55 8.43 8.69 2nlnA19 GLY 60 HA2 0.00 0.04 0.30 -0.51 4.01 3.84 2nlnA19 GLY 60 HA3 0.01 0.13 0.35 -0.51 4.01 3.99 2nlnA19 ASP 61 H -0.00 0.00 -0.66 -0.55 8.40 7.20 2nlnA19 ASP 61 HA -0.08 0.13 0.51 -0.75 4.63 4.44 2nlnA19 ASP 61 HB2 -0.01 0.01 0.06 -0.04 2.71 2.73 2nlnA19 ASP 61 HB3 -0.03 -0.04 0.07 -0.04 2.70 2.66 2nlnA19 GLU 62 H -0.09 0.26 0.14 -0.55 8.60 8.36 2nlnA19 GLU 62 HA -0.80 0.15 0.48 -0.75 4.29 3.37 2nlnA19 GLU 62 HB2 -0.03 -0.17 0.20 -0.04 2.09 2.05 2nlnA19 GLU 62 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 2nlnA19 GLU 62 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.25 2nlnA19 GLU 62 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 2nlnA19 LEU 63 H -0.08 0.57 -0.23 -0.55 8.37 8.08 2nlnA19 LEU 63 HA 0.07 -0.04 0.24 -0.75 4.35 3.86 2nlnA19 LEU 63 HB2 -0.01 0.16 -0.05 -0.04 1.64 1.70 2nlnA19 LEU 63 HB3 0.05 -0.05 -0.06 -0.04 1.64 1.54 2nlnA19 LEU 63 HG 0.04 -0.01 -0.93 -0.04 1.64 0.69 2nlnA19 LEU 63 HD13 0.04 0.08 -0.37 -0.04 0.93 0.64 2nlnA19 LEU 63 HD23 0.11 -0.02 -0.18 -0.04 0.89 0.77 2nlnA19 LYS 64 H -0.11 0.34 -0.35 -0.55 8.42 7.75 2nlnA19 LYS 64 HA 0.06 -0.06 0.23 -0.75 4.32 3.80 2nlnA19 LYS 64 HB2 0.04 -0.14 -0.07 -0.04 1.87 1.65 2nlnA19 LYS 64 HB3 -0.01 0.21 -0.22 -0.04 1.79 1.74 2nlnA19 LYS 64 HG2 -0.15 0.09 -0.02 -0.04 1.46 1.34 2nlnA19 LYS 64 HG3 -0.40 0.02 -0.07 -0.04 1.46 0.97 2nlnA19 LYS 64 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2nlnA19 LYS 64 HD3 -0.06 0.04 0.05 -0.04 1.68 1.67 2nlnA19 LYS 64 HE2 -0.03 0.09 0.01 -0.04 2.99 3.02 2nlnA19 LYS 64 HE3 0.26 -0.09 -0.08 -0.04 2.99 3.04 2nlnA19 TYR 65 H -0.10 0.78 -0.47 -0.55 8.29 7.95 2nlnA19 TYR 65 HA -0.03 0.04 0.55 -0.75 4.56 4.37 2nlnA19 TYR 65 HB2 0.01 0.13 0.09 -0.04 3.06 3.25 2nlnA19 TYR 65 HB3 -0.02 -0.01 0.08 -0.04 2.98 2.99 2nlnA19 TYR 65 HD2 -0.01 -0.05 -0.11 -0.04 7.15 6.94 2nlnA19 TYR 65 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 2nlnA19 PHE 66 H 0.22 0.58 -0.22 -0.55 8.34 8.36 2nlnA19 PHE 66 HA -0.01 0.13 0.16 -0.75 4.62 4.15 2nlnA19 PHE 66 HB2 -0.00 -0.25 0.06 -0.04 3.15 2.92 2nlnA19 PHE 66 HB3 0.02 0.31 0.22 -0.04 3.06 3.57 2nlnA19 PHE 66 HD2 -0.14 0.22 -0.00 -0.04 7.28 7.32 2nlnA19 PHE 66 HE2 -0.74 0.01 -0.07 -0.04 7.38 6.54 2nlnA19 PHE 66 HZ 0.13 0.00 -0.09 -0.04 7.32 7.32 2nlnA19 LEU 67 H -0.57 0.11 -0.17 -0.55 8.37 7.19 2nlnA19 LEU 67 HA -0.62 0.14 0.46 -0.75 4.35 3.58 2nlnA19 LEU 67 HB2 -0.33 -0.06 0.17 -0.04 1.64 1.39 2nlnA19 LEU 67 HB3 -0.23 0.03 0.05 -0.04 1.64 1.45 2nlnA19 LEU 67 HG -0.99 -0.03 0.05 -0.04 1.64 0.63 2nlnA19 LEU 67 HD13 -0.08 -0.04 0.07 -0.04 0.93 0.85 2nlnA19 LEU 67 HD23 -0.19 0.05 0.02 -0.04 0.89 0.72 2nlnA19 GLN 68 H -0.11 0.01 -0.42 -0.55 8.47 7.41 2nlnA19 GLN 68 HA -0.14 0.10 0.51 -0.75 4.36 4.07 2nlnA19 GLN 68 HB2 0.02 0.05 0.25 -0.04 2.15 2.43 2nlnA19 GLN 68 HB3 -0.11 0.02 0.02 -0.04 2.02 1.90 2nlnA19 GLN 68 HG2 -0.07 -0.18 0.10 -0.04 2.40 2.20 2nlnA19 GLN 68 HG3 0.02 0.00 0.09 -0.04 2.39 2.46 2nlnA19 GLN 68 HE21 -0.04 0.07 -0.07 -0.04 6.97 6.88 2nlnA19 GLN 68 HE22 -0.07 0.01 -0.06 -0.04 7.69 7.53 2nlnA19 LYS 69 H -0.02 0.72 -0.09 -0.55 8.42 8.48 2nlnA19 LYS 69 HA -0.04 -0.02 0.39 -0.75 4.32 3.89 2nlnA19 LYS 69 HB2 0.04 0.19 0.21 -0.04 1.87 2.27 2nlnA19 LYS 69 HB3 0.00 -0.03 0.03 -0.04 1.79 1.76 2nlnA19 LYS 69 HG2 0.08 0.01 -0.18 -0.04 1.46 1.34 2nlnA19 LYS 69 HG3 0.04 -0.05 0.00 -0.04 1.46 1.41 2nlnA19 LYS 69 HD2 -0.00 -0.05 -0.10 -0.04 1.69 1.50 2nlnA19 LYS 69 HD3 0.07 -0.11 -0.07 -0.04 1.68 1.53 2nlnA19 LYS 69 HE2 -0.01 0.10 0.05 -0.04 2.99 3.09 2nlnA19 LYS 69 HE3 -0.02 0.04 0.05 -0.04 2.99 3.01 2nlnA19 PHE 70 H 0.05 0.44 -0.01 -0.55 8.34 8.27 2nlnA19 PHE 70 HA -0.08 0.03 0.41 -0.75 4.62 4.24 2nlnA19 PHE 70 HB2 -0.13 0.02 0.10 -0.04 3.15 3.10 2nlnA19 PHE 70 HB3 -0.23 0.07 0.19 -0.04 3.06 3.05 2nlnA19 PHE 70 HD2 -0.19 -0.04 0.04 -0.04 7.28 7.05 2nlnA19 PHE 70 HE2 -0.04 -0.07 -0.03 -0.04 7.38 7.19 2nlnA19 PHE 70 HZ 0.01 -0.06 -0.05 -0.04 7.32 7.18 2nlnA19 GLN 71 H -0.36 0.64 -0.22 -0.55 8.47 7.98 2nlnA19 GLN 71 HA -0.41 0.09 0.67 -0.75 4.36 3.95 2nlnA19 GLN 71 HB2 -1.22 0.08 -0.10 -0.04 2.15 0.87 2nlnA19 GLN 71 HB3 -0.88 -0.02 0.06 -0.04 2.02 1.13 2nlnA19 GLN 71 HG2 -0.27 -0.03 -0.38 -0.04 2.40 1.67 2nlnA19 GLN 71 HG3 -0.33 0.02 -0.07 -0.04 2.39 1.98 2nlnA19 GLN 71 HE21 -0.08 -0.04 -0.09 -0.04 6.97 6.72 2nlnA19 GLN 71 HE22 -0.16 0.04 -0.07 -0.04 7.69 7.46 2nlnA19 SER 72 H -0.19 0.15 0.05 -0.55 8.46 7.93 2nlnA19 SER 72 HA -0.13 0.10 0.50 -0.75 4.49 4.20 2nlnA19 SER 72 HB2 -0.11 0.09 0.18 -0.04 3.95 4.07 2nlnA19 SER 72 HB3 -0.11 -0.04 0.20 -0.04 3.93 3.95 2nlnA19 ASP 73 H -0.16 0.89 0.16 -0.55 8.40 8.74 2nlnA19 ASP 73 HA -0.08 0.13 0.56 -0.75 4.63 4.48 2nlnA19 ASP 73 HB2 -0.13 -0.03 -0.19 -0.04 2.71 2.33 2nlnA19 ASP 73 HB3 -0.07 -0.04 0.12 -0.04 2.70 2.66 2nlnA19 ALA 74 H -0.11 0.13 0.15 -0.55 8.40 8.02 2nlnA19 ALA 74 HA -0.09 0.06 0.40 -0.75 4.34 3.96 2nlnA19 ALA 74 HB3 -0.10 -0.00 0.01 -0.04 1.41 1.28 2nlnA19 ARG 75 H -0.03 0.07 0.21 -0.55 8.46 8.16 2nlnA19 ARG 75 HA -0.01 0.30 0.71 -0.75 4.34 4.58 2nlnA19 ARG 75 HB2 0.00 -0.02 0.12 -0.04 1.90 1.96 2nlnA19 ARG 75 HB3 -0.01 0.12 0.11 -0.04 1.80 1.99 2nlnA19 ARG 75 HG2 0.01 0.06 0.04 -0.04 1.67 1.73 2nlnA19 ARG 75 HG3 -0.01 0.04 0.14 -0.04 1.67 1.80 2nlnA19 ARG 75 HD2 -0.01 -0.22 0.02 -0.04 3.22 2.97 2nlnA19 ARG 75 HD3 0.01 -0.06 -0.19 -0.04 3.22 2.94 2nlnA19 GLU 76 H -0.01 -0.06 -0.14 -0.55 8.60 7.85 2nlnA19 GLU 76 HA 0.05 0.15 0.26 -0.75 4.29 3.99 2nlnA19 GLU 76 HB2 0.02 0.17 0.49 -0.04 2.09 2.73 2nlnA19 GLU 76 HB3 0.04 -0.01 0.16 -0.04 1.99 2.15 2nlnA19 GLU 76 HG2 0.08 -0.00 -0.17 -0.04 2.34 2.21 2nlnA19 GLU 76 HG3 0.02 -0.02 -0.86 -0.04 2.34 1.44 2nlnA19 LEU 77 H 0.00 0.00 0.12 -0.55 8.37 7.95 2nlnA19 LEU 77 HA 0.03 -0.01 0.28 -0.75 4.35 3.89 2nlnA19 LEU 77 HB2 0.04 0.08 -0.22 -0.04 1.64 1.50 2nlnA19 LEU 77 HB3 0.04 -0.15 0.05 -0.04 1.64 1.55 2nlnA19 LEU 77 HG 0.07 0.01 0.07 -0.04 1.64 1.75 2nlnA19 LEU 77 HD13 0.30 0.05 -0.16 -0.04 0.93 1.08 2nlnA19 LEU 77 HD23 0.17 -0.01 0.03 -0.04 0.89 1.04 2nlnA19 THR 78 H 0.01 0.01 -1.00 -0.55 8.28 6.75 2nlnA19 THR 78 HA 0.01 0.14 0.25 -0.75 4.39 4.04 2nlnA19 THR 78 HB 0.01 -0.00 0.22 -0.04 4.32 4.51 2nlnA19 THR 78 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 2nlnA19 GLU 79 H 0.01 0.13 0.19 -0.55 8.60 8.38 2nlnA19 GLU 79 HA 0.00 0.17 0.66 -0.75 4.29 4.37 2nlnA19 GLU 79 HB2 0.01 -0.05 0.19 -0.04 2.09 2.19 2nlnA19 GLU 79 HB3 0.00 0.05 0.06 -0.04 1.99 2.07 2nlnA19 GLU 79 HG2 0.01 0.06 0.07 -0.04 2.34 2.42 2nlnA19 GLU 79 HG3 0.01 -0.05 0.12 -0.04 2.34 2.38 2nlnA19 SER 80 H 0.01 0.06 0.06 -0.55 8.46 8.04 2nlnA19 SER 80 HA 0.00 0.12 0.40 -0.75 4.49 4.26 2nlnA19 SER 80 HB2 0.01 0.01 0.16 -0.04 3.95 4.09 2nlnA19 SER 80 HB3 0.01 0.23 0.04 -0.04 3.93 4.17 2nlnA19 GLU 81 H 0.01 0.14 -0.21 -0.55 8.60 7.99 2nlnA19 GLU 81 HA -0.03 -0.09 0.32 -0.75 4.29 3.73 2nlnA19 GLU 81 HB2 0.02 -0.04 -0.05 -0.04 2.09 1.98 2nlnA19 GLU 81 HB3 0.03 0.06 0.10 -0.04 1.99 2.14 2nlnA19 GLU 81 HG2 0.03 -0.07 0.14 -0.04 2.34 2.40 2nlnA19 GLU 81 HG3 0.06 0.04 -0.01 -0.04 2.34 2.39 2nlnA19 THR 82 H -0.00 0.72 -0.17 -0.55 8.28 8.28 2nlnA19 THR 82 HA -0.01 -0.10 0.34 -0.75 4.39 3.86 2nlnA19 THR 82 HB -0.01 -0.08 0.04 -0.04 4.32 4.23 2nlnA19 THR 82 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15 2nlnA19 LYS 83 H -0.03 0.41 -0.69 -0.55 8.42 7.55 2nlnA19 LYS 83 HA -0.01 0.01 0.42 -0.75 4.32 3.98 2nlnA19 LYS 83 HB2 -0.00 0.04 0.17 -0.04 1.87 2.03 2nlnA19 LYS 83 HB3 -0.01 0.15 0.12 -0.04 1.79 2.00 2nlnA19 LYS 83 HG2 0.04 -0.04 -0.12 -0.04 1.46 1.29 2nlnA19 LYS 83 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 2nlnA19 LYS 83 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 2nlnA19 LYS 83 HD3 0.03 0.04 -0.00 -0.04 1.68 1.70 2nlnA19 LYS 83 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2nlnA19 LYS 83 HE3 0.02 0.01 -0.01 -0.04 2.99 2.98 2nlnA19 SER 84 H -0.18 0.45 -0.21 -0.55 8.46 7.97 2nlnA19 SER 84 HA -0.59 0.09 0.37 -0.75 4.49 3.59 2nlnA19 SER 84 HB2 -0.59 0.07 0.23 -0.04 3.95 3.62 2nlnA19 SER 84 HB3 -2.44 -0.13 0.09 -0.04 3.93 1.41 2nlnA19 LEU 85 H -0.25 0.24 -0.13 -0.55 8.37 7.68 2nlnA19 LEU 85 HA -0.02 -0.00 0.30 -0.75 4.35 3.87 2nlnA19 LEU 85 HB2 -0.01 0.15 0.11 -0.04 1.64 1.85 2nlnA19 LEU 85 HB3 0.06 -0.05 -0.04 -0.04 1.64 1.57 2nlnA19 LEU 85 HG -0.02 -0.01 0.01 -0.04 1.64 1.58 2nlnA19 LEU 85 HD13 0.18 -0.04 -0.03 -0.04 0.93 0.99 2nlnA19 LEU 85 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 2nlnA19 MET 86 H -0.04 0.55 -0.36 -0.55 8.47 8.07 2nlnA19 MET 86 HA 0.04 0.02 0.39 -0.75 4.52 4.21 2nlnA19 MET 86 HB2 0.01 0.10 0.27 -0.04 2.15 2.48 2nlnA19 MET 86 HB3 0.02 -0.05 0.04 -0.04 2.03 2.00 2nlnA19 MET 86 HG2 0.01 -0.06 0.00 -0.04 2.63 2.54 2nlnA19 MET 86 HG3 -0.00 -0.01 -0.13 -0.04 2.56 2.37 2nlnA19 MET 86 HE3 0.03 0.02 0.14 -0.04 2.10 2.25 2nlnA19 ASP 87 H 0.05 1.05 0.11 -0.55 8.40 9.06 2nlnA19 ASP 87 HA 0.06 -0.09 0.25 -0.75 4.63 4.10 2nlnA19 ASP 87 HB2 0.25 0.08 0.10 -0.04 2.71 3.10 2nlnA19 ASP 87 HB3 0.14 -0.04 -0.01 -0.04 2.70 2.76 2nlnA19 ALA 88 H 0.21 0.42 -0.48 -0.55 8.40 8.00 2nlnA19 ALA 88 HA 0.09 -0.01 0.32 -0.75 4.34 3.99 2nlnA19 ALA 88 HB3 0.23 0.03 0.02 -0.04 1.41 1.65 2nlnA19 ALA 89 H 0.04 0.55 -0.37 -0.55 8.40 8.07 2nlnA19 ALA 89 HA -0.04 0.06 0.57 -0.75 4.34 4.18 2nlnA19 ALA 89 HB3 -0.05 -0.01 -0.21 -0.04 1.41 1.10 2nlnA19 ASP 90 H -0.02 0.14 0.12 -0.55 8.40 8.09 2nlnA19 ASP 90 HA -0.01 -0.05 0.38 -0.75 4.63 4.20 2nlnA19 ASP 90 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.66 2nlnA19 ASP 90 HB3 -0.02 0.04 0.27 -0.04 2.70 2.95 2nlnA19 ASN 91 H 0.00 0.04 0.01 -0.55 8.53 8.03 2nlnA19 ASN 91 HA 0.01 0.14 1.03 -0.75 4.76 5.18 2nlnA19 ASN 91 HB2 0.02 -0.02 -0.16 -0.04 2.88 2.68 2nlnA19 ASN 91 HB3 0.03 0.26 -0.32 -0.04 2.79 2.71 2nlnA19 ASN 91 HD21 0.03 0.71 -0.14 -0.04 7.03 7.60 2nlnA19 ASN 91 HD22 0.02 0.37 -0.21 -0.04 7.74 7.88 2nlnA19 ASP 92 H -0.00 0.01 0.13 -0.55 8.40 7.99 2nlnA19 ASP 92 HA 0.00 0.17 0.45 -0.75 4.63 4.50 2nlnA19 ASP 92 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.70 2nlnA19 ASP 92 HB3 -0.00 0.07 0.09 -0.04 2.70 2.82 2nlnA19 GLY 93 H -0.01 -0.11 -0.40 -0.55 8.43 7.37 2nlnA19 GLY 93 HA2 -0.01 0.23 0.54 -0.51 4.01 4.25 2nlnA19 GLY 93 HA3 -0.01 0.05 0.29 -0.51 4.01 3.82 2nlnA19 ASP 94 H -0.02 0.11 -0.18 -0.55 8.40 7.76 2nlnA19 ASP 94 HA -0.04 0.12 0.39 -0.75 4.63 4.34 2nlnA19 ASP 94 HB2 -0.04 0.15 -0.25 -0.04 2.71 2.53 2nlnA19 ASP 94 HB3 -0.04 -0.00 0.01 -0.04 2.70 2.63 2nlnA19 GLY 95 H -0.01 -0.07 0.04 -0.55 8.43 7.84 2nlnA19 GLY 95 HA2 0.01 0.04 0.61 -0.51 4.01 4.16 2nlnA19 GLY 95 HA3 -0.00 -0.02 0.54 -0.51 4.01 4.02 2nlnA19 LYS 96 H -0.02 0.13 -0.08 -0.55 8.42 7.89 2nlnA19 LYS 96 HA 0.08 0.38 1.25 -0.75 4.32 5.28 2nlnA19 LYS 96 HB2 -0.29 0.01 -0.06 -0.04 1.87 1.50 2nlnA19 LYS 96 HB3 -0.17 -0.01 -0.06 -0.04 1.79 1.50 2nlnA19 LYS 96 HG2 0.14 -0.12 -0.29 -0.04 1.46 1.14 2nlnA19 LYS 96 HG3 -0.19 0.02 -0.12 -0.04 1.46 1.13 2nlnA19 LYS 96 HD2 0.02 -0.08 -0.51 -0.04 1.69 1.07 2nlnA19 LYS 96 HD3 0.01 -0.08 -0.12 -0.04 1.68 1.45 2nlnA19 LYS 96 HE2 -0.07 0.05 -0.00 -0.04 2.99 2.93 2nlnA19 LYS 96 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.83 2nlnA19 ILE 97 H 0.21 0.77 0.29 -0.55 8.25 8.97 2nlnA19 ILE 97 HA 0.06 0.16 0.89 -0.75 4.18 4.54 2nlnA19 ILE 97 HB 0.36 -0.17 0.15 -0.04 1.89 2.19 2nlnA19 ILE 97 HG12 0.14 -0.10 -0.27 -0.04 1.49 1.22 2nlnA19 ILE 97 HG13 0.17 0.07 -0.04 -0.04 1.21 1.38 2nlnA19 ILE 97 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.87 2nlnA19 ILE 97 HD13 0.07 0.06 -0.19 -0.04 0.88 0.77 2nlnA19 GLY 98 H 0.04 0.17 0.02 -0.55 8.43 8.12 2nlnA19 GLY 98 HA2 0.33 0.30 1.00 -0.51 4.01 5.12 2nlnA19 GLY 98 HA3 0.13 0.07 0.40 -0.51 4.01 4.10 2nlnA19 ALA 99 H 0.22 0.30 0.18 -0.55 8.40 8.55 2nlnA19 ALA 99 HA -0.14 0.12 0.36 -0.75 4.34 3.93 2nlnA19 ALA 99 HB3 0.14 0.05 0.10 -0.04 1.41 1.66 2nlnA19 ASP 100 H 0.03 0.09 -0.14 -0.55 8.40 7.84 2nlnA19 ASP 100 HA 0.00 0.13 0.40 -0.75 4.63 4.41 2nlnA19 ASP 100 HB2 0.01 -0.08 0.08 -0.04 2.71 2.68 2nlnA19 ASP 100 HB3 0.00 0.09 -0.00 -0.04 2.70 2.75 2nlnA19 GLU 101 H -0.02 -0.02 -0.20 -0.55 8.60 7.82 2nlnA19 GLU 101 HA -0.03 0.09 0.42 -0.75 4.29 4.02 2nlnA19 GLU 101 HB2 -0.04 -0.16 0.21 -0.04 2.09 2.06 2nlnA19 GLU 101 HB3 -0.04 0.03 0.06 -0.04 1.99 2.01 2nlnA19 GLU 101 HG2 0.00 -0.06 -0.00 -0.04 2.34 2.24 2nlnA19 GLU 101 HG3 -0.01 0.05 0.04 -0.04 2.34 2.37 2nlnA19 PHE 102 H -0.17 0.89 -0.02 -0.55 8.34 8.50 2nlnA19 PHE 102 HA -0.23 0.08 0.39 -0.75 4.62 4.11 2nlnA19 PHE 102 HB2 -1.27 -0.03 -0.03 -0.04 3.15 1.78 2nlnA19 PHE 102 HB3 -0.77 0.05 0.06 -0.04 3.06 2.36 2nlnA19 PHE 102 HD2 -0.23 0.02 -0.32 -0.04 7.28 6.71 2nlnA19 PHE 102 HE2 -0.03 -0.02 -0.07 -0.04 7.38 7.22 2nlnA19 PHE 102 HZ -0.94 -0.02 -0.10 -0.04 7.32 6.21 2nlnA19 GLN 103 H 0.02 0.65 -0.28 -0.55 8.47 8.31 2nlnA19 GLN 103 HA 0.13 -0.04 0.38 -0.75 4.36 4.08 2nlnA19 GLN 103 HB2 0.01 0.15 0.23 -0.04 2.15 2.50 2nlnA19 GLN 103 HB3 0.01 -0.08 0.04 -0.04 2.02 1.94 2nlnA19 GLN 103 HG2 0.04 0.01 0.04 -0.04 2.40 2.45 2nlnA19 GLN 103 HG3 0.01 -0.14 -0.14 -0.04 2.39 2.08 2nlnA19 GLN 103 HE21 0.01 -0.07 -0.08 -0.04 6.97 6.79 2nlnA19 GLN 103 HE22 0.00 0.01 -0.25 -0.04 7.69 7.41 2nlnA19 GLU 104 H -0.02 0.39 -0.42 -0.55 8.60 8.01 2nlnA19 GLU 104 HA 0.07 0.00 0.44 -0.75 4.29 4.05 2nlnA19 GLU 104 HB2 -0.04 0.22 0.26 -0.04 2.09 2.49 2nlnA19 GLU 104 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 2nlnA19 GLU 104 HG2 -0.00 0.29 0.09 -0.04 2.34 2.67 2nlnA19 GLU 104 HG3 -0.00 -0.11 0.03 -0.04 2.34 2.22 2nlnA19 MET 105 H -0.13 0.39 -0.04 -0.55 8.47 8.14 2nlnA19 MET 105 HA -0.12 0.03 0.45 -0.75 4.52 4.13 2nlnA19 MET 105 HB2 -0.31 0.05 0.29 -0.04 2.15 2.13 2nlnA19 MET 105 HB3 -0.41 -0.08 0.08 -0.04 2.03 1.58 2nlnA19 MET 105 HG2 -0.14 0.07 0.19 -0.04 2.63 2.71 2nlnA19 MET 105 HG3 -0.21 -0.12 0.17 -0.04 2.56 2.36 2nlnA19 MET 105 HE3 -0.13 -0.02 0.00 -0.04 2.10 1.91 2nlnA19 VAL 106 H -0.15 0.41 -0.08 -0.55 8.24 7.87 2nlnA19 VAL 106 HA -0.04 0.02 0.37 -0.75 4.13 3.73 2nlnA19 VAL 106 HB 0.07 -0.11 0.06 -0.04 2.12 2.09 2nlnA19 VAL 106 HG13 0.09 0.04 0.09 -0.04 0.97 1.15 2nlnA19 VAL 106 HG23 0.06 -0.01 -0.07 -0.04 0.95 0.89 2nlnA19 HIS 107 H 0.08 0.35 -0.33 -0.55 8.41 7.96 2nlnA19 HIS 107 HA -0.02 0.06 0.52 -0.75 4.63 4.44 2nlnA19 HIS 107 HB2 -0.01 -0.06 0.10 -0.04 3.26 3.26 2nlnA19 HIS 107 HB3 -0.02 0.05 0.13 -0.04 3.20 3.31 2nlnA19 HIS 107 HD2 -0.01 0.02 0.08 -0.04 6.97 7.02 2nlnA19 HIS 107 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.65 2nlnA19 SER 108 H -0.04 0.38 -0.35 -0.55 8.46 7.90 2nlnA19 SER 108 HA -0.16 -0.05 0.20 -0.75 4.49 3.73 2nlnA19 SER 108 HB2 -0.07 -0.02 0.09 -0.04 3.95 3.91 2nlnA19 SER 108 HB3 -0.09 0.25 0.19 -0.04 3.93 4.24