============================================================================= 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 -0.213 -1.683 8.261 -99.200 -91.000 PHE 29 1.000 3.568 -6.824 -1.767 -99.200 -91.000 PHE 30 1.000 3.184 -2.528 -0.413 -99.200 -91.000 PHE 47 1.000 2.045 5.595 -3.483 -99.200 -91.000 PHE 49 1.000 -0.518 -4.323 -3.725 -99.200 -91.000 TYR 57 0.840 -4.343 14.293 -2.215 -99.200 -91.000 TYR 65 0.840 -12.596 4.631 -4.806 -99.200 -91.000 PHE 66 1.000 -4.837 -2.314 -2.523 -99.200 -91.000 PHE 70 1.000 -5.310 -7.202 -7.388 -99.200 -91.000 PHE 102 1.000 4.359 2.877 0.082 -99.200 -91.000 HIS 107 0.900 15.128 7.163 1.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlnA6 SER 1 HA 0.20 -0.10 0.16 -0.75 4.49 3.99 2nlnA6 SER 1 HB2 -0.25 -0.01 -0.04 -0.04 3.95 3.61 2nlnA6 SER 1 HB3 -1.14 -0.01 -0.18 -0.04 3.93 2.55 2nlnA6 ILE 2 H 0.57 0.11 0.01 -0.55 8.25 8.38 2nlnA6 ILE 2 HA 0.18 0.03 0.36 -0.75 4.18 4.00 2nlnA6 ILE 2 HB 0.12 -0.04 0.12 -0.04 1.89 2.05 2nlnA6 ILE 2 HG12 -0.06 0.21 0.25 -0.04 1.49 1.86 2nlnA6 ILE 2 HG13 0.36 0.04 0.13 -0.04 1.21 1.69 2nlnA6 ILE 2 HG23 0.04 -0.05 -0.13 -0.04 0.93 0.76 2nlnA6 ILE 2 HD13 -0.24 -0.01 0.05 -0.04 0.88 0.63 2nlnA6 THR 3 H 0.10 0.27 0.35 -0.55 8.28 8.45 2nlnA6 THR 3 HA 0.08 0.05 0.44 -0.75 4.39 4.22 2nlnA6 THR 3 HB 0.03 -0.04 0.14 -0.04 4.32 4.41 2nlnA6 THR 3 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 2nlnA6 ASP 4 H 0.07 -0.00 -0.35 -0.55 8.40 7.56 2nlnA6 ASP 4 HA 0.03 0.07 0.30 -0.75 4.63 4.27 2nlnA6 ASP 4 HB2 0.02 -0.07 0.04 -0.04 2.71 2.66 2nlnA6 ASP 4 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 2nlnA6 ILE 5 H 0.02 0.09 -0.08 -0.55 8.25 7.72 2nlnA6 ILE 5 HA 0.02 0.24 0.93 -0.75 4.18 4.62 2nlnA6 ILE 5 HB 0.00 -0.05 0.19 -0.04 1.89 1.99 2nlnA6 ILE 5 HG12 0.01 0.09 -0.06 -0.04 1.49 1.49 2nlnA6 ILE 5 HG13 0.01 -0.08 -0.14 -0.04 1.21 0.95 2nlnA6 ILE 5 HG23 0.01 -0.00 -0.05 -0.04 0.93 0.84 2nlnA6 ILE 5 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 2nlnA6 LEU 6 H 0.04 0.51 -0.05 -0.55 8.37 8.32 2nlnA6 LEU 6 HA 0.05 0.06 0.38 -0.75 4.35 4.09 2nlnA6 LEU 6 HB2 0.13 0.12 -0.32 -0.04 1.64 1.52 2nlnA6 LEU 6 HB3 0.15 -0.06 -0.20 -0.04 1.64 1.48 2nlnA6 LEU 6 HG 0.05 0.07 0.21 -0.04 1.64 1.94 2nlnA6 LEU 6 HD13 0.05 -0.06 -0.33 -0.04 0.93 0.54 2nlnA6 LEU 6 HD23 0.18 -0.03 0.00 -0.04 0.89 1.00 2nlnA6 SER 7 H 0.05 0.26 -0.02 -0.55 8.46 8.21 2nlnA6 SER 7 HA 0.03 0.22 0.71 -0.75 4.49 4.69 2nlnA6 SER 7 HB2 0.02 0.13 0.14 -0.04 3.95 4.20 2nlnA6 SER 7 HB3 0.03 0.16 0.21 -0.04 3.93 4.29 2nlnA6 ALA 8 H 0.03 0.79 0.11 -0.55 8.40 8.79 2nlnA6 ALA 8 HA 0.01 0.05 0.25 -0.75 4.34 3.90 2nlnA6 ALA 8 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 2nlnA6 GLU 9 H 0.01 -0.02 -0.86 -0.55 8.60 7.19 2nlnA6 GLU 9 HA -0.00 0.14 0.63 -0.75 4.29 4.30 2nlnA6 GLU 9 HB2 0.01 -0.00 0.06 -0.04 2.09 2.12 2nlnA6 GLU 9 HB3 0.00 0.03 0.04 -0.04 1.99 2.03 2nlnA6 GLU 9 HG2 0.01 -0.07 -0.02 -0.04 2.34 2.21 2nlnA6 GLU 9 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 2nlnA6 ASP 10 H 0.02 0.64 0.16 -0.55 8.40 8.67 2nlnA6 ASP 10 HA 0.01 0.08 0.51 -0.75 4.63 4.48 2nlnA6 ASP 10 HB2 0.03 0.10 0.15 -0.04 2.71 2.94 2nlnA6 ASP 10 HB3 0.02 -0.03 0.17 -0.04 2.70 2.82 2nlnA6 ILE 11 H 0.01 0.29 -0.44 -0.55 8.25 7.56 2nlnA6 ILE 11 HA 0.09 0.10 0.31 -0.75 4.18 3.92 2nlnA6 ILE 11 HB -0.06 0.09 -0.07 -0.04 1.89 1.81 2nlnA6 ILE 11 HG12 0.46 0.02 -0.19 -0.04 1.49 1.74 2nlnA6 ILE 11 HG13 0.15 -0.07 -0.32 -0.04 1.21 0.93 2nlnA6 ILE 11 HG23 -0.56 0.01 -0.27 -0.04 0.93 0.06 2nlnA6 ILE 11 HD13 0.14 -0.00 -0.35 -0.04 0.88 0.62 2nlnA6 ALA 12 H -0.04 0.26 -0.31 -0.55 8.40 7.77 2nlnA6 ALA 12 HA -0.08 0.07 0.41 -0.75 4.34 3.99 2nlnA6 ALA 12 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 2nlnA6 ALA 13 H -0.01 0.22 -0.23 -0.55 8.40 7.83 2nlnA6 ALA 13 HA -0.00 0.09 0.32 -0.75 4.34 4.00 2nlnA6 ALA 13 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2nlnA6 ALA 14 H 0.01 0.57 -0.06 -0.55 8.40 8.38 2nlnA6 ALA 14 HA 0.02 -0.01 0.26 -0.75 4.34 3.86 2nlnA6 ALA 14 HB3 0.06 -0.02 0.06 -0.04 1.41 1.47 2nlnA6 LEU 15 H -0.01 0.73 -0.39 -0.55 8.37 8.15 2nlnA6 LEU 15 HA 0.03 -0.05 0.55 -0.75 4.35 4.13 2nlnA6 LEU 15 HB2 -0.23 0.03 0.14 -0.04 1.64 1.53 2nlnA6 LEU 15 HB3 -0.11 0.01 0.18 -0.04 1.64 1.67 2nlnA6 LEU 15 HG -0.07 -0.05 0.09 -0.04 1.64 1.58 2nlnA6 LEU 15 HD13 -0.29 -0.02 -0.03 -0.04 0.93 0.55 2nlnA6 LEU 15 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 2nlnA6 GLN 16 H -0.02 0.88 0.12 -0.55 8.47 8.91 2nlnA6 GLN 16 HA 0.01 -0.06 0.28 -0.75 4.36 3.84 2nlnA6 GLN 16 HB2 -0.01 0.08 0.05 -0.04 2.15 2.24 2nlnA6 GLN 16 HB3 0.00 -0.08 0.12 -0.04 2.02 2.02 2nlnA6 GLN 16 HG2 -0.04 -0.01 0.22 -0.04 2.40 2.54 2nlnA6 GLN 16 HG3 -0.02 -0.13 0.04 -0.04 2.39 2.25 2nlnA6 GLN 16 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.90 2nlnA6 GLN 16 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 2nlnA6 GLU 17 H 0.01 0.25 -0.94 -0.55 8.60 7.37 2nlnA6 GLU 17 HA 0.01 -0.01 0.35 -0.75 4.29 3.89 2nlnA6 GLU 17 HB2 0.01 0.15 -0.00 -0.04 2.09 2.21 2nlnA6 GLU 17 HB3 0.02 -0.07 0.11 -0.04 1.99 2.01 2nlnA6 GLU 17 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.21 2nlnA6 GLU 17 HG3 0.02 -0.02 -0.23 -0.04 2.34 2.07 2nlnA6 CYS 18 H 0.03 0.19 0.03 -0.55 8.50 8.20 2nlnA6 CYS 18 HA 0.03 0.22 0.78 -0.75 4.58 4.85 2nlnA6 CYS 18 HB2 0.03 -0.01 -0.02 -0.04 2.97 2.94 2nlnA6 CYS 18 HB3 0.06 -0.03 -0.06 -0.04 2.97 2.89 2nlnA6 GLN 19 H 0.03 0.21 -0.28 -0.55 8.47 7.89 2nlnA6 GLN 19 HA 0.07 -0.08 0.19 -0.75 4.36 3.78 2nlnA6 GLN 19 HB2 0.05 0.37 0.14 -0.04 2.15 2.66 2nlnA6 GLN 19 HB3 0.04 0.02 -0.01 -0.04 2.02 2.02 2nlnA6 GLN 19 HG2 0.07 -0.04 -0.28 -0.04 2.40 2.11 2nlnA6 GLN 19 HG3 0.10 -0.11 0.08 -0.04 2.39 2.42 2nlnA6 GLN 19 HE21 0.14 -0.09 -0.02 -0.04 6.97 6.96 2nlnA6 GLN 19 HE22 0.10 0.01 -0.05 -0.04 7.69 7.72 2nlnA6 ASP 20 H 0.07 0.08 0.18 -0.55 8.40 8.18 2nlnA6 ASP 20 HA 0.05 0.10 0.36 -0.75 4.63 4.39 2nlnA6 ASP 20 HB2 0.03 0.25 -0.41 -0.04 2.71 2.53 2nlnA6 ASP 20 HB3 0.03 -0.13 -0.02 -0.04 2.70 2.53 2nlnA6 PRO 21 HA 0.05 0.05 0.55 -0.51 4.44 4.59 2nlnA6 PRO 21 HB2 0.03 -0.03 0.20 -0.04 2.28 2.43 2nlnA6 PRO 21 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 2nlnA6 PRO 21 HG2 0.02 0.07 0.04 -0.04 2.03 2.12 2nlnA6 PRO 21 HG3 0.03 0.08 0.07 -0.04 2.03 2.17 2nlnA6 PRO 21 HD2 0.02 0.20 0.11 -0.04 3.68 3.98 2nlnA6 PRO 21 HD3 0.04 0.17 0.16 -0.04 3.65 3.97 2nlnA6 ASP 22 H 0.01 0.10 -0.43 -0.55 8.40 7.52 2nlnA6 ASP 22 HA -0.04 0.01 0.19 -0.75 4.63 4.03 2nlnA6 ASP 22 HB2 -0.01 0.19 -0.34 -0.04 2.71 2.52 2nlnA6 ASP 22 HB3 -0.01 0.06 -0.24 -0.04 2.70 2.46 2nlnA6 THR 23 H -0.01 -0.10 -0.00 -0.55 8.28 7.62 2nlnA6 THR 23 HA -0.08 0.30 0.93 -0.75 4.39 4.78 2nlnA6 THR 23 HB 0.01 0.02 -0.11 -0.04 4.32 4.20 2nlnA6 THR 23 HG23 0.06 -0.02 -0.21 -0.04 1.22 1.01 2nlnA6 PHE 24 H 0.02 -0.10 0.02 -0.55 8.34 7.73 2nlnA6 PHE 24 HA 0.00 -0.05 0.36 -0.75 4.62 4.18 2nlnA6 PHE 24 HB2 -0.02 0.20 -0.09 -0.04 3.15 3.20 2nlnA6 PHE 24 HB3 -0.06 -0.28 0.07 -0.04 3.06 2.75 2nlnA6 PHE 24 HD2 -0.02 -0.08 0.07 -0.04 7.28 7.22 2nlnA6 PHE 24 HE2 -0.01 0.13 -0.01 -0.04 7.38 7.45 2nlnA6 PHE 24 HZ -0.02 0.08 -0.05 -0.04 7.32 7.29 2nlnA6 GLU 25 H 0.14 0.09 0.20 -0.55 8.60 8.49 2nlnA6 GLU 25 HA 0.12 0.15 0.66 -0.75 4.29 4.47 2nlnA6 GLU 25 HB2 0.17 0.05 0.16 -0.04 2.09 2.43 2nlnA6 GLU 25 HB3 0.25 -0.04 0.16 -0.04 1.99 2.32 2nlnA6 GLU 25 HG2 0.43 0.03 -0.27 -0.04 2.34 2.49 2nlnA6 GLU 25 HG3 0.22 0.06 0.04 -0.04 2.34 2.62 2nlnA6 PRO 26 HA -0.30 0.24 0.59 -0.51 4.44 4.46 2nlnA6 PRO 26 HB2 0.05 0.10 -0.05 -0.04 2.28 2.33 2nlnA6 PRO 26 HB3 -0.03 0.10 -0.02 -0.04 2.02 2.02 2nlnA6 PRO 26 HG2 0.11 0.07 -0.02 -0.04 2.03 2.15 2nlnA6 PRO 26 HG3 -0.05 0.06 0.01 -0.04 2.03 2.01 2nlnA6 PRO 26 HD2 0.22 0.02 0.03 -0.04 3.68 3.91 2nlnA6 PRO 26 HD3 0.17 0.02 0.21 -0.04 3.65 4.01 2nlnA6 GLN 27 H -0.04 0.13 -0.02 -0.55 8.47 7.99 2nlnA6 GLN 27 HA -0.15 0.07 0.27 -0.75 4.36 3.79 2nlnA6 GLN 27 HB2 -0.93 0.06 -0.07 -0.04 2.15 1.18 2nlnA6 GLN 27 HB3 -0.31 0.11 0.03 -0.04 2.02 1.81 2nlnA6 GLN 27 HG2 0.35 -0.18 -0.06 -0.04 2.40 2.47 2nlnA6 GLN 27 HG3 0.18 0.23 -0.12 -0.04 2.39 2.64 2nlnA6 GLN 27 HE21 0.25 -0.04 -0.38 -0.04 6.97 6.75 2nlnA6 GLN 27 HE22 0.36 -0.01 -0.05 -0.04 7.69 7.95 2nlnA6 LYS 28 H -0.23 0.05 -0.58 -0.55 8.42 7.10 2nlnA6 LYS 28 HA -0.24 0.07 0.36 -0.75 4.32 3.75 2nlnA6 LYS 28 HB2 0.01 0.26 0.03 -0.04 1.87 2.13 2nlnA6 LYS 28 HB3 -0.02 0.18 -0.05 -0.04 1.79 1.85 2nlnA6 LYS 28 HG2 -0.10 -0.07 -0.02 -0.04 1.46 1.22 2nlnA6 LYS 28 HG3 0.13 0.04 -0.07 -0.04 1.46 1.52 2nlnA6 LYS 28 HD2 -0.00 0.04 0.01 -0.04 1.69 1.69 2nlnA6 LYS 28 HD3 -0.10 -0.09 0.05 -0.04 1.68 1.51 2nlnA6 LYS 28 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 2nlnA6 LYS 28 HE3 0.09 0.02 -0.03 -0.04 2.99 3.03 2nlnA6 PHE 29 H -0.24 0.17 -0.35 -0.55 8.34 7.36 2nlnA6 PHE 29 HA -0.14 0.06 -0.01 -0.75 4.62 3.77 2nlnA6 PHE 29 HB2 -0.19 0.01 0.05 -0.04 3.15 2.99 2nlnA6 PHE 29 HB3 -0.43 0.14 0.13 -0.04 3.06 2.86 2nlnA6 PHE 29 HD2 -0.44 -0.01 -0.16 -0.04 7.28 6.63 2nlnA6 PHE 29 HE2 -0.57 -0.01 -0.11 -0.04 7.38 6.64 2nlnA6 PHE 29 HZ -0.03 -0.05 -0.14 -0.04 7.32 7.06 2nlnA6 PHE 30 H -1.18 0.38 -0.29 -0.55 8.34 6.70 2nlnA6 PHE 30 HA -0.53 0.01 0.34 -0.75 4.62 3.69 2nlnA6 PHE 30 HB2 -0.20 0.09 0.10 -0.04 3.15 3.10 2nlnA6 PHE 30 HB3 -0.23 -0.04 0.03 -0.04 3.06 2.79 2nlnA6 PHE 30 HD2 -1.06 -0.00 -0.06 -0.04 7.28 6.12 2nlnA6 PHE 30 HE2 -0.63 -0.05 -0.13 -0.04 7.38 6.53 2nlnA6 PHE 30 HZ -0.13 -0.06 -0.10 -0.04 7.32 6.99 2nlnA6 GLN 31 H -0.08 0.59 -0.10 -0.55 8.47 8.33 2nlnA6 GLN 31 HA -0.02 -0.10 0.19 -0.75 4.36 3.67 2nlnA6 GLN 31 HB2 -0.14 0.09 0.12 -0.04 2.15 2.17 2nlnA6 GLN 31 HB3 -0.14 -0.04 0.14 -0.04 2.02 1.94 2nlnA6 GLN 31 HG2 -0.12 -0.00 -0.07 -0.04 2.40 2.17 2nlnA6 GLN 31 HG3 -0.07 0.00 -0.16 -0.04 2.39 2.13 2nlnA6 GLN 31 HE21 -0.11 0.07 -0.04 -0.04 6.97 6.85 2nlnA6 GLN 31 HE22 -0.10 -0.02 -0.05 -0.04 7.69 7.48 2nlnA6 THR 32 H -0.07 0.49 -0.00 -0.55 8.28 8.15 2nlnA6 THR 32 HA -0.02 0.01 0.31 -0.75 4.39 3.93 2nlnA6 THR 32 HB 0.00 0.06 0.13 -0.04 4.32 4.47 2nlnA6 THR 32 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 2nlnA6 SER 33 H 0.05 0.34 -0.36 -0.55 8.46 7.94 2nlnA6 SER 33 HA 0.04 0.03 0.50 -0.75 4.49 4.31 2nlnA6 SER 33 HB2 0.08 -0.21 -0.86 -0.04 3.95 2.93 2nlnA6 SER 33 HB3 0.17 0.26 0.05 -0.04 3.93 4.37 2nlnA6 GLY 34 H 0.08 0.38 0.14 -0.55 8.43 8.48 2nlnA6 GLY 34 HA2 0.04 0.05 0.65 -0.51 4.01 4.24 2nlnA6 GLY 34 HA3 0.06 -0.05 0.37 -0.51 4.01 3.88 2nlnA6 LEU 35 H 0.03 0.51 0.03 -0.55 8.37 8.40 2nlnA6 LEU 35 HA 0.02 -0.03 0.22 -0.75 4.35 3.80 2nlnA6 LEU 35 HB2 0.05 -0.13 -0.57 -0.04 1.64 0.95 2nlnA6 LEU 35 HB3 -0.00 0.12 -0.19 -0.04 1.64 1.52 2nlnA6 LEU 35 HG 0.05 0.08 -0.05 -0.04 1.64 1.68 2nlnA6 LEU 35 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2nlnA6 LEU 35 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 2nlnA6 SER 36 H -0.00 0.34 -0.38 -0.55 8.46 7.87 2nlnA6 SER 36 HA -0.02 -0.03 0.31 -0.75 4.49 3.99 2nlnA6 SER 36 HB2 -0.01 0.20 0.03 -0.04 3.95 4.13 2nlnA6 SER 36 HB3 0.00 0.04 -0.07 -0.04 3.93 3.86 2nlnA6 LYS 37 H 0.01 0.26 -0.45 -0.55 8.42 7.67 2nlnA6 LYS 37 HA -0.00 0.17 0.82 -0.75 4.32 4.55 2nlnA6 LYS 37 HB2 0.01 -0.11 -0.03 -0.04 1.87 1.69 2nlnA6 LYS 37 HB3 -0.00 0.03 0.03 -0.04 1.79 1.80 2nlnA6 LYS 37 HG2 0.00 0.01 -0.26 -0.04 1.46 1.17 2nlnA6 LYS 37 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 2nlnA6 LYS 37 HD2 0.01 -0.08 -0.04 -0.04 1.69 1.54 2nlnA6 LYS 37 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.60 2nlnA6 LYS 37 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 2nlnA6 LYS 37 HE3 0.01 -0.08 0.00 -0.04 2.99 2.88 2nlnA6 MET 38 H 0.01 0.15 0.01 -0.55 8.47 8.09 2nlnA6 MET 38 HA 0.02 -0.08 0.31 -0.75 4.52 4.01 2nlnA6 MET 38 HB2 0.01 0.04 -0.11 -0.04 2.15 2.05 2nlnA6 MET 38 HB3 0.01 -0.11 0.06 -0.04 2.03 1.95 2nlnA6 MET 38 HG2 0.01 0.04 -0.77 -0.04 2.63 1.87 2nlnA6 MET 38 HG3 0.01 0.02 -0.14 -0.04 2.56 2.41 2nlnA6 MET 38 HE3 0.02 0.03 -0.12 -0.04 2.10 1.99 2nlnA6 SER 39 H 0.01 -0.01 0.16 -0.55 8.46 8.08 2nlnA6 SER 39 HA 0.05 0.26 0.55 -0.75 4.49 4.61 2nlnA6 SER 39 HB2 0.00 -0.14 0.12 -0.04 3.95 3.89 2nlnA6 SER 39 HB3 0.00 -0.09 0.16 -0.04 3.93 3.96 2nlnA6 ALA 40 H -0.02 0.18 0.17 -0.55 8.40 8.18 2nlnA6 ALA 40 HA -0.04 0.19 0.36 -0.75 4.34 4.09 2nlnA6 ALA 40 HB3 -0.37 0.03 0.07 -0.04 1.41 1.10 2nlnA6 SER 41 H -0.05 0.09 -0.13 -0.55 8.46 7.83 2nlnA6 SER 41 HA -0.05 0.09 0.35 -0.75 4.49 4.13 2nlnA6 SER 41 HB2 -0.03 0.05 0.10 -0.04 3.95 4.03 2nlnA6 SER 41 HB3 -0.02 -0.05 0.08 -0.04 3.93 3.90 2nlnA6 GLN 42 H -0.02 0.13 -0.17 -0.55 8.47 7.87 2nlnA6 GLN 42 HA -0.02 0.03 0.34 -0.75 4.36 3.95 2nlnA6 GLN 42 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.19 2nlnA6 GLN 42 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 2nlnA6 GLN 42 HG2 -0.00 -0.14 0.04 -0.04 2.40 2.26 2nlnA6 GLN 42 HG3 -0.01 0.20 -0.10 -0.04 2.39 2.43 2nlnA6 GLN 42 HE21 -0.00 0.14 -0.18 -0.04 6.97 6.88 2nlnA6 GLN 42 HE22 -0.03 -0.04 -0.11 -0.04 7.69 7.47 2nlnA6 VAL 43 H -0.03 0.27 -0.85 -0.55 8.24 7.08 2nlnA6 VAL 43 HA -0.07 -0.02 0.32 -0.75 4.13 3.60 2nlnA6 VAL 43 HB -0.02 0.17 0.13 -0.04 2.12 2.36 2nlnA6 VAL 43 HG13 0.15 -0.04 -0.04 -0.04 0.97 1.01 2nlnA6 VAL 43 HG23 0.03 0.00 0.05 -0.04 0.95 0.99 2nlnA6 LYS 44 H -0.04 0.56 -0.12 -0.55 8.42 8.26 2nlnA6 LYS 44 HA -0.02 -0.05 0.41 -0.75 4.32 3.91 2nlnA6 LYS 44 HB2 -0.02 0.05 0.10 -0.04 1.87 1.96 2nlnA6 LYS 44 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.74 2nlnA6 LYS 44 HG2 -0.04 -0.10 0.01 -0.04 1.46 1.29 2nlnA6 LYS 44 HG3 -0.04 0.19 0.19 -0.04 1.46 1.76 2nlnA6 LYS 44 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 2nlnA6 LYS 44 HD3 -0.04 -0.04 0.00 -0.04 1.68 1.56 2nlnA6 LYS 44 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 2nlnA6 LYS 44 HE3 -0.02 0.17 0.07 -0.04 2.99 3.17 2nlnA6 ASP 45 H -0.03 0.23 -0.27 -0.55 8.40 7.78 2nlnA6 ASP 45 HA -0.02 0.08 0.48 -0.75 4.63 4.42 2nlnA6 ASP 45 HB2 -0.02 0.01 0.18 -0.04 2.71 2.83 2nlnA6 ASP 45 HB3 -0.02 -0.04 -0.03 -0.04 2.70 2.57 2nlnA6 ILE 46 H -0.10 0.75 0.06 -0.55 8.25 8.41 2nlnA6 ILE 46 HA -0.17 -0.02 0.40 -0.75 4.18 3.64 2nlnA6 ILE 46 HB -0.21 0.03 0.17 -0.04 1.89 1.84 2nlnA6 ILE 46 HG12 -0.13 0.02 -0.08 -0.04 1.49 1.27 2nlnA6 ILE 46 HG13 -0.18 -0.01 -0.01 -0.04 1.21 0.97 2nlnA6 ILE 46 HG23 -0.77 -0.02 -0.13 -0.04 0.93 -0.03 2nlnA6 ILE 46 HD13 -0.05 -0.03 -0.07 -0.04 0.88 0.69 2nlnA6 PHE 47 H -0.26 1.03 0.00 -0.55 8.34 8.55 2nlnA6 PHE 47 HA -1.03 -0.09 0.28 -0.75 4.62 3.03 2nlnA6 PHE 47 HB2 -0.56 0.06 0.07 -0.04 3.15 2.68 2nlnA6 PHE 47 HB3 -0.27 0.18 0.01 -0.04 3.06 2.94 2nlnA6 PHE 47 HD2 -0.73 0.05 -0.07 -0.04 7.28 6.49 2nlnA6 PHE 47 HE2 0.11 -0.05 -0.16 -0.04 7.38 7.24 2nlnA6 PHE 47 HZ 0.08 0.27 -0.56 -0.04 7.32 7.07 2nlnA6 ARG 48 H -0.12 0.26 -1.02 -0.55 8.46 7.03 2nlnA6 ARG 48 HA -0.18 0.03 0.25 -0.75 4.34 3.68 2nlnA6 ARG 48 HB2 -0.02 0.17 0.10 -0.04 1.90 2.10 2nlnA6 ARG 48 HB3 -0.03 -0.08 0.06 -0.04 1.80 1.71 2nlnA6 ARG 48 HG2 -0.02 0.17 0.24 -0.04 1.67 2.01 2nlnA6 ARG 48 HG3 -0.01 -0.14 0.09 -0.04 1.67 1.57 2nlnA6 ARG 48 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.10 2nlnA6 ARG 48 HD3 0.01 -0.08 0.02 -0.04 3.22 3.13 2nlnA6 PHE 49 H -0.07 0.68 -0.37 -0.55 8.34 8.03 2nlnA6 PHE 49 HA 0.03 -0.01 0.38 -0.75 4.62 4.27 2nlnA6 PHE 49 HB2 -0.03 0.02 0.16 -0.04 3.15 3.25 2nlnA6 PHE 49 HB3 -0.09 -0.15 0.09 -0.04 3.06 2.86 2nlnA6 PHE 49 HD2 0.11 -0.06 -0.05 -0.04 7.28 7.24 2nlnA6 PHE 49 HE2 0.05 0.06 -0.06 -0.04 7.38 7.39 2nlnA6 PHE 49 HZ 0.17 0.01 -0.05 -0.04 7.32 7.41 2nlnA6 ILE 50 H -0.10 0.07 -0.10 -0.55 8.25 7.58 2nlnA6 ILE 50 HA -0.23 -0.04 0.38 -0.75 4.18 3.53 2nlnA6 ILE 50 HB -0.12 -0.25 0.20 -0.04 1.89 1.68 2nlnA6 ILE 50 HG12 -0.38 0.06 0.07 -0.04 1.49 1.20 2nlnA6 ILE 50 HG13 -0.76 0.19 -0.03 -0.04 1.21 0.56 2nlnA6 ILE 50 HG23 -0.24 -0.02 0.01 -0.04 0.93 0.63 2nlnA6 ILE 50 HD13 0.25 -0.04 -0.04 -0.04 0.88 1.01 2nlnA6 ASP 51 H -0.09 -0.05 0.05 -0.55 8.40 7.76 2nlnA6 ASP 51 HA 0.03 0.17 0.38 -0.75 4.63 4.46 2nlnA6 ASP 51 HB2 -0.00 -0.03 -0.00 -0.04 2.71 2.63 2nlnA6 ASP 51 HB3 0.01 -0.21 0.04 -0.04 2.70 2.50 2nlnA6 ASN 52 H -0.01 -0.00 0.11 -0.55 8.53 8.08 2nlnA6 ASN 52 HA -0.07 0.32 0.57 -0.75 4.76 4.82 2nlnA6 ASN 52 HB2 -0.01 0.03 0.02 -0.04 2.88 2.88 2nlnA6 ASN 52 HB3 -0.01 0.15 0.07 -0.04 2.79 2.96 2nlnA6 ASN 52 HD21 0.00 0.11 0.00 -0.04 7.03 7.10 2nlnA6 ASN 52 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 2nlnA6 ASP 53 H -0.00 -0.03 0.04 -0.55 8.40 7.85 2nlnA6 ASP 53 HA 0.09 0.08 0.07 -0.75 4.63 4.12 2nlnA6 ASP 53 HB2 0.02 0.05 -0.45 -0.04 2.71 2.30 2nlnA6 ASP 53 HB3 0.02 -0.39 -0.09 -0.04 2.70 2.20 2nlnA6 GLN 54 H -0.01 0.08 0.10 -0.55 8.47 8.09 2nlnA6 GLN 54 HA -0.04 0.06 0.36 -0.75 4.36 3.99 2nlnA6 GLN 54 HB2 -0.09 0.09 0.27 -0.04 2.15 2.38 2nlnA6 GLN 54 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 2nlnA6 GLN 54 HG2 -0.08 0.40 -0.97 -0.04 2.40 1.71 2nlnA6 GLN 54 HG3 -0.06 -0.03 0.06 -0.04 2.39 2.32 2nlnA6 GLN 54 HE21 0.04 0.00 0.01 -0.04 6.97 6.98 2nlnA6 GLN 54 HE22 0.02 -0.00 0.06 -0.04 7.69 7.72 2nlnA6 SER 55 H -0.06 -0.08 -0.33 -0.55 8.46 7.44 2nlnA6 SER 55 HA -0.05 0.01 0.26 -0.75 4.49 3.95 2nlnA6 SER 55 HB2 -0.25 0.14 0.49 -0.04 3.95 4.29 2nlnA6 SER 55 HB3 -0.07 -0.02 0.18 -0.04 3.93 3.98 2nlnA6 GLY 56 H -0.03 -0.08 -0.12 -0.55 8.43 7.66 2nlnA6 GLY 56 HA2 0.05 -0.03 0.34 -0.51 4.01 3.86 2nlnA6 GLY 56 HA3 0.06 0.20 0.64 -0.51 4.01 4.40 2nlnA6 TYR 57 H -0.19 0.51 -0.41 -0.55 8.29 7.65 2nlnA6 TYR 57 HA 0.12 -0.06 0.53 -0.75 4.56 4.39 2nlnA6 TYR 57 HB2 0.07 -0.15 -0.11 -0.04 3.06 2.83 2nlnA6 TYR 57 HB3 0.05 0.09 -0.36 -0.04 2.98 2.71 2nlnA6 TYR 57 HD2 0.04 0.07 -0.52 -0.04 7.15 6.70 2nlnA6 TYR 57 HE2 0.03 -0.04 -0.12 -0.04 6.85 6.67 2nlnA6 LEU 58 H 0.34 0.45 0.08 -0.55 8.37 8.70 2nlnA6 LEU 58 HA 0.10 0.12 0.58 -0.75 4.35 4.40 2nlnA6 LEU 58 HB2 0.24 0.03 0.11 -0.04 1.64 1.98 2nlnA6 LEU 58 HB3 0.10 -0.12 0.03 -0.04 1.64 1.61 2nlnA6 LEU 58 HG 0.34 0.18 0.03 -0.04 1.64 2.15 2nlnA6 LEU 58 HD13 -0.23 0.03 -0.17 -0.04 0.93 0.52 2nlnA6 LEU 58 HD23 0.02 -0.01 -0.57 -0.04 0.89 0.29 2nlnA6 ASP 59 H 0.10 0.11 0.22 -0.55 8.40 8.27 2nlnA6 ASP 59 HA 0.14 0.38 0.83 -0.75 4.63 5.23 2nlnA6 ASP 59 HB2 0.44 0.13 -0.40 -0.04 2.71 2.85 2nlnA6 ASP 59 HB3 0.17 -0.12 0.01 -0.04 2.70 2.71 2nlnA6 GLY 60 H 0.06 0.52 0.24 -0.55 8.43 8.70 2nlnA6 GLY 60 HA2 0.03 0.03 0.27 -0.51 4.01 3.82 2nlnA6 GLY 60 HA3 0.02 0.17 0.35 -0.51 4.01 4.03 2nlnA6 ASP 61 H 0.01 0.00 -0.66 -0.55 8.40 7.20 2nlnA6 ASP 61 HA -0.06 0.15 0.52 -0.75 4.63 4.49 2nlnA6 ASP 61 HB2 -0.02 -0.07 0.09 -0.04 2.71 2.67 2nlnA6 ASP 61 HB3 -0.02 0.05 0.03 -0.04 2.70 2.72 2nlnA6 GLU 62 H -0.09 0.18 0.11 -0.55 8.60 8.25 2nlnA6 GLU 62 HA -0.93 0.13 0.50 -0.75 4.29 3.24 2nlnA6 GLU 62 HB2 -0.04 -0.13 0.21 -0.04 2.09 2.09 2nlnA6 GLU 62 HB3 -0.03 -0.05 0.07 -0.04 1.99 1.94 2nlnA6 GLU 62 HG2 -0.03 -0.02 0.08 -0.04 2.34 2.33 2nlnA6 GLU 62 HG3 0.00 0.07 0.08 -0.04 2.34 2.45 2nlnA6 LEU 63 H -0.08 0.70 -0.16 -0.55 8.37 8.28 2nlnA6 LEU 63 HA 0.06 -0.04 0.26 -0.75 4.35 3.87 2nlnA6 LEU 63 HB2 0.01 0.20 -0.06 -0.04 1.64 1.75 2nlnA6 LEU 63 HB3 0.08 -0.05 -0.08 -0.04 1.64 1.55 2nlnA6 LEU 63 HG 0.05 -0.02 -0.91 -0.04 1.64 0.72 2nlnA6 LEU 63 HD13 0.08 0.05 -0.35 -0.04 0.93 0.67 2nlnA6 LEU 63 HD23 0.10 -0.02 -0.13 -0.04 0.89 0.80 2nlnA6 LYS 64 H -0.10 0.36 -0.41 -0.55 8.42 7.71 2nlnA6 LYS 64 HA 0.12 -0.03 0.24 -0.75 4.32 3.89 2nlnA6 LYS 64 HB2 -0.00 0.12 -0.06 -0.04 1.87 1.88 2nlnA6 LYS 64 HB3 0.07 -0.29 -0.15 -0.04 1.79 1.39 2nlnA6 LYS 64 HG2 0.03 0.30 -0.13 -0.04 1.46 1.61 2nlnA6 LYS 64 HG3 -0.01 -0.11 -0.04 -0.04 1.46 1.26 2nlnA6 LYS 64 HD2 -0.02 0.05 0.07 -0.04 1.69 1.74 2nlnA6 LYS 64 HD3 -0.14 0.25 0.09 -0.04 1.68 1.84 2nlnA6 LYS 64 HE2 0.04 -0.01 0.04 -0.04 2.99 3.01 2nlnA6 LYS 64 HE3 0.08 -0.12 0.01 -0.04 2.99 2.92 2nlnA6 TYR 65 H -0.14 0.78 -0.33 -0.55 8.29 8.05 2nlnA6 TYR 65 HA -0.01 0.04 0.52 -0.75 4.56 4.35 2nlnA6 TYR 65 HB2 0.03 0.06 0.08 -0.04 3.06 3.20 2nlnA6 TYR 65 HB3 0.00 -0.03 0.09 -0.04 2.98 3.01 2nlnA6 TYR 65 HD2 0.01 -0.08 -0.10 -0.04 7.15 6.94 2nlnA6 TYR 65 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 2nlnA6 PHE 66 H 0.24 0.51 -0.30 -0.55 8.34 8.24 2nlnA6 PHE 66 HA 0.01 0.13 0.18 -0.75 4.62 4.18 2nlnA6 PHE 66 HB2 -0.02 -0.15 0.01 -0.04 3.15 2.95 2nlnA6 PHE 66 HB3 0.04 0.32 0.20 -0.04 3.06 3.57 2nlnA6 PHE 66 HD2 -0.11 0.25 -0.05 -0.04 7.28 7.32 2nlnA6 PHE 66 HE2 -0.59 0.01 -0.11 -0.04 7.38 6.65 2nlnA6 PHE 66 HZ 0.26 0.03 -0.12 -0.04 7.32 7.44 2nlnA6 LEU 67 H -0.46 0.18 -0.23 -0.55 8.37 7.31 2nlnA6 LEU 67 HA -0.58 0.17 0.48 -0.75 4.35 3.66 2nlnA6 LEU 67 HB2 -0.24 0.04 0.16 -0.04 1.64 1.57 2nlnA6 LEU 67 HB3 -0.18 -0.06 0.05 -0.04 1.64 1.40 2nlnA6 LEU 67 HG -0.79 0.01 0.04 -0.04 1.64 0.85 2nlnA6 LEU 67 HD13 -0.00 -0.03 0.07 -0.04 0.93 0.92 2nlnA6 LEU 67 HD23 -0.16 0.04 0.02 -0.04 0.89 0.76 2nlnA6 GLN 68 H -0.07 0.11 -0.39 -0.55 8.47 7.58 2nlnA6 GLN 68 HA -0.10 -0.38 0.53 -0.75 4.36 3.66 2nlnA6 GLN 68 HB2 0.04 0.10 0.27 -0.04 2.15 2.52 2nlnA6 GLN 68 HB3 -0.08 0.07 0.03 -0.04 2.02 2.01 2nlnA6 GLN 68 HG2 -0.04 -0.32 0.07 -0.04 2.40 2.07 2nlnA6 GLN 68 HG3 0.06 0.08 0.11 -0.04 2.39 2.60 2nlnA6 GLN 68 HE21 -0.01 0.10 -0.06 -0.04 6.97 6.96 2nlnA6 GLN 68 HE22 -0.04 0.04 -0.06 -0.04 7.69 7.58 2nlnA6 LYS 69 H 0.00 0.74 -0.03 -0.55 8.42 8.58 2nlnA6 LYS 69 HA -0.02 0.00 0.37 -0.75 4.32 3.92 2nlnA6 LYS 69 HB2 0.05 0.20 0.13 -0.04 1.87 2.21 2nlnA6 LYS 69 HB3 0.02 -0.03 0.02 -0.04 1.79 1.77 2nlnA6 LYS 69 HG2 0.09 0.07 -0.20 -0.04 1.46 1.38 2nlnA6 LYS 69 HG3 0.06 -0.13 -0.03 -0.04 1.46 1.32 2nlnA6 LYS 69 HD2 0.03 -0.04 -0.11 -0.04 1.69 1.53 2nlnA6 LYS 69 HD3 0.11 -0.14 -0.08 -0.04 1.68 1.53 2nlnA6 LYS 69 HE2 -0.00 0.12 0.02 -0.04 2.99 3.08 2nlnA6 LYS 69 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 2nlnA6 PHE 70 H 0.05 0.38 -0.11 -0.55 8.34 8.11 2nlnA6 PHE 70 HA -0.07 0.07 0.45 -0.75 4.62 4.31 2nlnA6 PHE 70 HB2 -0.14 0.05 0.11 -0.04 3.15 3.13 2nlnA6 PHE 70 HB3 -0.26 0.07 0.22 -0.04 3.06 3.06 2nlnA6 PHE 70 HD2 -0.19 -0.05 0.04 -0.04 7.28 7.04 2nlnA6 PHE 70 HE2 -0.03 -0.05 -0.03 -0.04 7.38 7.22 2nlnA6 PHE 70 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 2nlnA6 GLN 71 H -0.35 0.61 0.04 -0.55 8.47 8.23 2nlnA6 GLN 71 HA -0.73 0.12 0.62 -0.75 4.36 3.61 2nlnA6 GLN 71 HB2 -0.69 -0.03 0.10 -0.04 2.15 1.49 2nlnA6 GLN 71 HB3 -0.30 -0.16 0.21 -0.04 2.02 1.73 2nlnA6 GLN 71 HG2 -0.21 0.00 -0.32 -0.04 2.40 1.83 2nlnA6 GLN 71 HG3 -0.31 0.07 -0.06 -0.04 2.39 2.05 2nlnA6 GLN 71 HE21 -0.07 -0.01 -0.09 -0.04 6.97 6.76 2nlnA6 GLN 71 HE22 -0.11 0.05 -0.08 -0.04 7.69 7.51 2nlnA6 SER 72 H -0.19 -0.11 0.26 -0.55 8.46 7.87 2nlnA6 SER 72 HA -0.11 0.15 0.42 -0.75 4.49 4.20 2nlnA6 SER 72 HB2 -0.12 0.07 0.35 -0.04 3.95 4.21 2nlnA6 SER 72 HB3 -0.09 -0.13 0.28 -0.04 3.93 3.95 2nlnA6 ASP 73 H -0.13 -0.13 0.12 -0.55 8.40 7.70 2nlnA6 ASP 73 HA -0.06 0.18 0.51 -0.75 4.63 4.50 2nlnA6 ASP 73 HB2 -0.08 0.16 -0.29 -0.04 2.71 2.46 2nlnA6 ASP 73 HB3 -0.08 -0.04 -0.07 -0.04 2.70 2.47 2nlnA6 ALA 74 H -0.08 0.01 0.05 -0.55 8.40 7.84 2nlnA6 ALA 74 HA -0.05 0.09 0.41 -0.75 4.34 4.03 2nlnA6 ALA 74 HB3 -0.05 -0.00 0.05 -0.04 1.41 1.36 2nlnA6 ARG 75 H -0.00 0.12 0.21 -0.55 8.46 8.23 2nlnA6 ARG 75 HA 0.01 0.24 0.50 -0.75 4.34 4.33 2nlnA6 ARG 75 HB2 0.01 0.05 0.14 -0.04 1.90 2.06 2nlnA6 ARG 75 HB3 0.01 0.10 0.14 -0.04 1.80 2.01 2nlnA6 ARG 75 HG2 0.03 -0.24 -0.06 -0.04 1.67 1.36 2nlnA6 ARG 75 HG3 0.03 0.02 -0.05 -0.04 1.67 1.62 2nlnA6 ARG 75 HD2 0.02 0.10 0.04 -0.04 3.22 3.34 2nlnA6 ARG 75 HD3 0.01 0.01 0.13 -0.04 3.22 3.33 2nlnA6 GLU 76 H 0.03 -0.13 -0.41 -0.55 8.60 7.54 2nlnA6 GLU 76 HA 0.08 0.08 0.21 -0.75 4.29 3.91 2nlnA6 GLU 76 HB2 0.04 0.17 0.51 -0.04 2.09 2.77 2nlnA6 GLU 76 HB3 0.07 -0.01 0.17 -0.04 1.99 2.18 2nlnA6 GLU 76 HG2 0.10 -0.03 -0.15 -0.04 2.34 2.22 2nlnA6 GLU 76 HG3 0.04 0.04 -0.80 -0.04 2.34 1.58 2nlnA6 LEU 77 H 0.05 -0.04 0.10 -0.55 8.37 7.93 2nlnA6 LEU 77 HA 0.08 -0.01 0.28 -0.75 4.35 3.95 2nlnA6 LEU 77 HB2 0.10 0.05 -0.26 -0.04 1.64 1.49 2nlnA6 LEU 77 HB3 0.11 -0.11 0.10 -0.04 1.64 1.70 2nlnA6 LEU 77 HG 0.16 -0.01 0.08 -0.04 1.64 1.83 2nlnA6 LEU 77 HD13 0.40 0.04 -0.15 -0.04 0.93 1.19 2nlnA6 LEU 77 HD23 0.25 -0.01 0.03 -0.04 0.89 1.12 2nlnA6 THR 78 H 0.04 -0.04 -0.95 -0.55 8.28 6.78 2nlnA6 THR 78 HA 0.02 0.12 0.23 -0.75 4.39 4.02 2nlnA6 THR 78 HB 0.02 -0.03 0.23 -0.04 4.32 4.49 2nlnA6 THR 78 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 2nlnA6 GLU 79 H 0.01 0.12 0.19 -0.55 8.60 8.38 2nlnA6 GLU 79 HA 0.01 0.16 0.64 -0.75 4.29 4.35 2nlnA6 GLU 79 HB2 0.00 -0.05 0.17 -0.04 2.09 2.18 2nlnA6 GLU 79 HB3 0.00 0.06 0.06 -0.04 1.99 2.07 2nlnA6 GLU 79 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 2nlnA6 GLU 79 HG3 0.01 -0.06 0.12 -0.04 2.34 2.37 2nlnA6 SER 80 H 0.00 0.04 0.05 -0.55 8.46 8.00 2nlnA6 SER 80 HA -0.02 0.12 0.40 -0.75 4.49 4.23 2nlnA6 SER 80 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.05 2nlnA6 SER 80 HB3 -0.01 0.21 0.22 -0.04 3.93 4.30 2nlnA6 GLU 81 H 0.01 0.17 -0.17 -0.55 8.60 8.06 2nlnA6 GLU 81 HA -0.02 -0.09 0.18 -0.75 4.29 3.61 2nlnA6 GLU 81 HB2 0.05 0.01 -0.06 -0.04 2.09 2.05 2nlnA6 GLU 81 HB3 0.09 0.06 0.09 -0.04 1.99 2.19 2nlnA6 GLU 81 HG2 0.06 -0.09 0.21 -0.04 2.34 2.47 2nlnA6 GLU 81 HG3 0.12 0.02 0.05 -0.04 2.34 2.48 2nlnA6 THR 82 H 0.03 0.67 -0.19 -0.55 8.28 8.25 2nlnA6 THR 82 HA 0.07 -0.13 0.29 -0.75 4.39 3.87 2nlnA6 THR 82 HB 0.03 -0.09 0.06 -0.04 4.32 4.27 2nlnA6 THR 82 HG23 0.04 0.03 -0.03 -0.04 1.22 1.23 2nlnA6 LYS 83 H -0.02 0.47 -0.78 -0.55 8.42 7.53 2nlnA6 LYS 83 HA -0.02 0.01 0.40 -0.75 4.32 3.96 2nlnA6 LYS 83 HB2 -0.05 0.02 0.14 -0.04 1.87 1.94 2nlnA6 LYS 83 HB3 -0.13 0.12 0.08 -0.04 1.79 1.82 2nlnA6 LYS 83 HG2 -0.12 -0.04 -0.16 -0.04 1.46 1.10 2nlnA6 LYS 83 HG3 -0.05 -0.03 0.03 -0.04 1.46 1.37 2nlnA6 LYS 83 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 2nlnA6 LYS 83 HD3 -0.12 0.05 -0.04 -0.04 1.68 1.53 2nlnA6 LYS 83 HE2 -0.07 -0.00 -0.05 -0.04 2.99 2.83 2nlnA6 LYS 83 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.87 2nlnA6 SER 84 H -0.10 0.65 -0.14 -0.55 8.46 8.32 2nlnA6 SER 84 HA -0.41 0.12 0.34 -0.75 4.49 3.79 2nlnA6 SER 84 HB2 0.05 0.11 0.20 -0.04 3.95 4.27 2nlnA6 SER 84 HB3 0.28 -0.16 0.03 -0.04 3.93 4.04 2nlnA6 LEU 85 H 0.09 0.22 -0.12 -0.55 8.37 8.01 2nlnA6 LEU 85 HA 0.17 0.02 0.35 -0.75 4.35 4.14 2nlnA6 LEU 85 HB2 0.09 0.15 0.08 -0.04 1.64 1.92 2nlnA6 LEU 85 HB3 0.11 -0.05 -0.04 -0.04 1.64 1.62 2nlnA6 LEU 85 HG 0.12 -0.01 -0.02 -0.04 1.64 1.69 2nlnA6 LEU 85 HD13 0.18 -0.05 -0.05 -0.04 0.93 0.97 2nlnA6 LEU 85 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 2nlnA6 MET 86 H 0.06 0.64 -0.34 -0.55 8.47 8.29 2nlnA6 MET 86 HA 0.07 -0.00 0.35 -0.75 4.52 4.18 2nlnA6 MET 86 HB2 0.02 0.14 0.17 -0.04 2.15 2.44 2nlnA6 MET 86 HB3 0.03 -0.01 0.03 -0.04 2.03 2.04 2nlnA6 MET 86 HG2 0.04 -0.08 0.01 -0.04 2.63 2.57 2nlnA6 MET 86 HG3 0.02 -0.02 -0.20 -0.04 2.56 2.32 2nlnA6 MET 86 HE3 0.04 0.00 0.12 -0.04 2.10 2.22 2nlnA6 ASP 87 H 0.07 0.81 -0.14 -0.55 8.40 8.60 2nlnA6 ASP 87 HA 0.07 -0.06 0.30 -0.75 4.63 4.18 2nlnA6 ASP 87 HB2 0.25 0.05 0.13 -0.04 2.71 3.11 2nlnA6 ASP 87 HB3 0.30 -0.05 0.09 -0.04 2.70 3.00 2nlnA6 ALA 88 H 0.13 0.17 -1.17 -0.55 8.40 6.98 2nlnA6 ALA 88 HA -0.03 0.04 0.36 -0.75 4.34 3.96 2nlnA6 ALA 88 HB3 0.19 -0.04 0.05 -0.04 1.41 1.57 2nlnA6 ALA 89 H 0.04 0.24 -0.36 -0.55 8.40 7.77 2nlnA6 ALA 89 HA -0.08 0.22 0.60 -0.75 4.34 4.33 2nlnA6 ALA 89 HB3 -0.03 -0.02 -0.22 -0.04 1.41 1.11 2nlnA6 ASP 90 H 0.02 0.27 0.12 -0.55 8.40 8.27 2nlnA6 ASP 90 HA -0.01 0.13 0.74 -0.75 4.63 4.74 2nlnA6 ASP 90 HB2 -0.01 0.13 0.29 -0.04 2.71 3.08 2nlnA6 ASP 90 HB3 -0.02 -0.36 0.48 -0.04 2.70 2.76 2nlnA6 ASN 91 H 0.00 0.42 -0.04 -0.55 8.53 8.36 2nlnA6 ASN 91 HA 0.02 0.16 0.60 -0.75 4.76 4.78 2nlnA6 ASN 91 HB2 0.02 0.01 -0.15 -0.04 2.88 2.72 2nlnA6 ASN 91 HB3 0.03 0.03 -0.67 -0.04 2.79 2.15 2nlnA6 ASN 91 HD21 0.00 0.14 0.03 -0.04 7.03 7.16 2nlnA6 ASN 91 HD22 0.01 -0.11 0.06 -0.04 7.74 7.67 2nlnA6 ASP 92 H 0.00 0.15 0.07 -0.55 8.40 8.07 2nlnA6 ASP 92 HA -0.00 0.17 0.42 -0.75 4.63 4.47 2nlnA6 ASP 92 HB2 0.00 0.01 0.08 -0.04 2.71 2.77 2nlnA6 ASP 92 HB3 -0.00 -0.00 0.07 -0.04 2.70 2.72 2nlnA6 GLY 93 H -0.01 -0.05 -1.00 -0.55 8.43 6.83 2nlnA6 GLY 93 HA2 -0.01 0.28 0.88 -0.51 4.01 4.65 2nlnA6 GLY 93 HA3 -0.02 -0.08 0.25 -0.51 4.01 3.65 2nlnA6 ASP 94 H -0.03 0.01 0.06 -0.55 8.40 7.90 2nlnA6 ASP 94 HA -0.04 0.17 0.53 -0.75 4.63 4.54 2nlnA6 ASP 94 HB2 -0.06 0.03 0.11 -0.04 2.71 2.75 2nlnA6 ASP 94 HB3 -0.08 -0.16 0.22 -0.04 2.70 2.64 2nlnA6 GLY 95 H -0.03 0.01 0.16 -0.55 8.43 8.03 2nlnA6 GLY 95 HA2 0.00 0.23 0.47 -0.51 4.01 4.20 2nlnA6 GLY 95 HA3 -0.01 0.16 0.96 -0.51 4.01 4.61 2nlnA6 LYS 96 H -0.06 -0.08 0.21 -0.55 8.42 7.93 2nlnA6 LYS 96 HA 0.06 0.33 1.08 -0.75 4.32 5.04 2nlnA6 LYS 96 HB2 -0.62 0.09 -0.03 -0.04 1.87 1.27 2nlnA6 LYS 96 HB3 -0.33 -0.05 0.02 -0.04 1.79 1.39 2nlnA6 LYS 96 HG2 0.08 -0.09 -0.29 -0.04 1.46 1.12 2nlnA6 LYS 96 HG3 -0.26 0.06 -0.10 -0.04 1.46 1.12 2nlnA6 LYS 96 HD2 -0.02 -0.10 -0.29 -0.04 1.69 1.24 2nlnA6 LYS 96 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 2nlnA6 LYS 96 HE2 -0.11 -0.09 0.15 -0.04 2.99 2.91 2nlnA6 LYS 96 HE3 -0.07 -0.01 0.06 -0.04 2.99 2.93 2nlnA6 ILE 97 H 0.23 0.95 0.25 -0.55 8.25 9.13 2nlnA6 ILE 97 HA 0.13 0.06 0.87 -0.75 4.18 4.49 2nlnA6 ILE 97 HB 0.34 -0.11 0.06 -0.04 1.89 2.14 2nlnA6 ILE 97 HG12 0.15 -0.06 -0.47 -0.04 1.49 1.08 2nlnA6 ILE 97 HG13 0.20 0.24 -0.10 -0.04 1.21 1.51 2nlnA6 ILE 97 HG23 0.47 0.01 -0.15 -0.04 0.93 1.22 2nlnA6 ILE 97 HD13 0.10 0.12 -0.13 -0.04 0.88 0.93 2nlnA6 GLY 98 H 0.04 0.11 0.12 -0.55 8.43 8.15 2nlnA6 GLY 98 HA2 0.31 0.28 0.88 -0.51 4.01 4.98 2nlnA6 GLY 98 HA3 0.05 0.13 0.42 -0.51 4.01 4.10 2nlnA6 ALA 99 H -0.10 0.27 0.13 -0.55 8.40 8.15 2nlnA6 ALA 99 HA -1.44 0.14 0.34 -0.75 4.34 2.62 2nlnA6 ALA 99 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 2nlnA6 ASP 100 H -0.14 0.11 -0.13 -0.55 8.40 7.69 2nlnA6 ASP 100 HA -0.09 0.12 0.42 -0.75 4.63 4.33 2nlnA6 ASP 100 HB2 -0.05 -0.06 0.08 -0.04 2.71 2.64 2nlnA6 ASP 100 HB3 -0.05 0.08 -0.00 -0.04 2.70 2.70 2nlnA6 GLU 101 H -0.10 -0.01 -0.19 -0.55 8.60 7.75 2nlnA6 GLU 101 HA -0.05 0.11 0.38 -0.75 4.29 3.97 2nlnA6 GLU 101 HB2 -0.04 -0.27 0.19 -0.04 2.09 1.94 2nlnA6 GLU 101 HB3 -0.02 0.06 0.04 -0.04 1.99 2.03 2nlnA6 GLU 101 HG2 -0.02 -0.00 0.00 -0.04 2.34 2.28 2nlnA6 GLU 101 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 2nlnA6 PHE 102 H -0.19 0.84 -0.04 -0.55 8.34 8.40 2nlnA6 PHE 102 HA -0.10 0.13 0.34 -0.75 4.62 4.24 2nlnA6 PHE 102 HB2 -0.51 -0.09 -0.06 -0.04 3.15 2.46 2nlnA6 PHE 102 HB3 -0.81 0.03 0.08 -0.04 3.06 2.32 2nlnA6 PHE 102 HD2 0.10 0.01 -0.32 -0.04 7.28 7.03 2nlnA6 PHE 102 HE2 0.05 -0.05 -0.08 -0.04 7.38 7.27 2nlnA6 PHE 102 HZ -0.23 -0.05 -0.08 -0.04 7.32 6.92 2nlnA6 GLN 103 H -0.03 0.66 -0.16 -0.55 8.47 8.38 2nlnA6 GLN 103 HA 0.12 0.02 0.42 -0.75 4.36 4.17 2nlnA6 GLN 103 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.17 2nlnA6 GLN 103 HB3 -0.04 0.16 0.13 -0.04 2.02 2.23 2nlnA6 GLN 103 HG2 -0.07 0.06 0.28 -0.04 2.40 2.63 2nlnA6 GLN 103 HG3 -0.06 0.03 -0.21 -0.04 2.39 2.11 2nlnA6 GLN 103 HE21 -0.11 -0.04 -0.07 -0.04 6.97 6.70 2nlnA6 GLN 103 HE22 -0.12 0.04 -0.05 -0.04 7.69 7.52 2nlnA6 GLU 104 H -0.04 0.81 0.01 -0.55 8.60 8.83 2nlnA6 GLU 104 HA 0.06 -0.02 0.33 -0.75 4.29 3.90 2nlnA6 GLU 104 HB2 0.01 -0.06 0.05 -0.04 2.09 2.05 2nlnA6 GLU 104 HB3 -0.03 0.18 0.14 -0.04 1.99 2.23 2nlnA6 GLU 104 HG2 -0.04 0.20 0.12 -0.04 2.34 2.58 2nlnA6 GLU 104 HG3 -0.02 0.03 -0.33 -0.04 2.34 1.97 2nlnA6 MET 105 H -0.08 0.47 -0.34 -0.55 8.47 7.97 2nlnA6 MET 105 HA -0.07 -0.01 0.44 -0.75 4.52 4.13 2nlnA6 MET 105 HB2 -0.14 0.02 0.29 -0.04 2.15 2.28 2nlnA6 MET 105 HB3 -0.26 0.08 0.28 -0.04 2.03 2.09 2nlnA6 MET 105 HG2 -0.08 -0.10 0.08 -0.04 2.63 2.48 2nlnA6 MET 105 HG3 -0.13 0.12 -0.04 -0.04 2.56 2.47 2nlnA6 MET 105 HE3 -0.06 0.00 -0.02 -0.04 2.10 1.98 2nlnA6 VAL 106 H -0.18 0.42 0.05 -0.55 8.24 7.98 2nlnA6 VAL 106 HA -0.10 0.06 0.41 -0.75 4.13 3.74 2nlnA6 VAL 106 HB -0.21 -0.03 0.12 -0.04 2.12 1.95 2nlnA6 VAL 106 HG13 0.03 0.00 -0.04 -0.04 0.97 0.93 2nlnA6 VAL 106 HG23 -0.04 -0.00 -0.07 -0.04 0.95 0.80 2nlnA6 HIS 107 H 0.05 0.67 -0.23 -0.55 8.41 8.36 2nlnA6 HIS 107 HA -0.03 0.09 0.49 -0.75 4.63 4.43 2nlnA6 HIS 107 HB2 -0.03 -0.09 0.01 -0.04 3.26 3.11 2nlnA6 HIS 107 HB3 -0.04 -0.02 -0.04 -0.04 3.20 3.06 2nlnA6 HIS 107 HD2 -0.02 0.04 0.05 -0.04 6.97 7.00 2nlnA6 HIS 107 HE1 -0.02 -0.03 -0.00 -0.04 7.75 7.66 2nlnA6 SER 108 H -0.01 0.38 -0.46 -0.55 8.46 7.82 2nlnA6 SER 108 HA -0.06 -0.09 0.18 -0.75 4.49 3.78 2nlnA6 SER 108 HB2 -0.03 0.08 0.18 -0.04 3.95 4.13 2nlnA6 SER 108 HB3 -0.05 0.20 0.15 -0.04 3.93 4.19