============================================================================= 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 12 1.000 10.110 23.286 -27.802 -99.200 -91.000 PHE 16 1.000 9.288 15.574 -21.558 -99.200 -91.000 PHE 19 1.000 6.015 22.495 -17.617 -99.200 -91.000 PHE 65 1.000 12.764 15.409 -25.981 -99.200 -91.000 PHE 68 1.000 7.572 20.380 -23.495 -99.200 -91.000 PHE 89 1.000 0.138 41.797 -20.654 -99.200 -91.000 PHE 92 1.000 5.867 36.641 -18.934 -99.200 -91.000 TYR 99 0.840 3.181 50.280 -18.066 -99.200 -91.000 HIS 107 0.900 4.306 36.231 -8.037 -99.200 -91.000 TYR 138 0.840 -2.336 43.018 -24.988 -99.200 -91.000 PHE 141 1.000 4.019 38.892 -23.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckkA16 ALA 1 HA 0.00 -0.05 0.18 -0.75 4.34 3.71 1ckkA16 ALA 1 HB3 0.00 -0.02 0.01 -0.04 1.41 1.36 1ckkA16 ASP 2 H 0.00 0.11 -0.02 -0.55 8.40 7.94 1ckkA16 ASP 2 HA 0.00 0.23 0.81 -0.75 4.63 4.92 1ckkA16 ASP 2 HB2 0.00 -0.02 0.15 -0.04 2.71 2.80 1ckkA16 ASP 2 HB3 0.00 0.07 -0.11 -0.04 2.70 2.62 1ckkA16 GLN 3 H 0.00 0.22 -0.16 -0.55 8.47 7.98 1ckkA16 GLN 3 HA 0.01 0.13 0.79 -0.75 4.36 4.53 1ckkA16 GLN 3 HB2 0.00 -0.02 0.01 -0.04 2.15 2.10 1ckkA16 GLN 3 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1ckkA16 GLN 3 HG2 0.00 -0.00 -0.09 -0.04 2.40 2.27 1ckkA16 GLN 3 HG3 0.01 0.05 -0.24 -0.04 2.39 2.17 1ckkA16 GLN 3 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1ckkA16 GLN 3 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 1ckkA16 LEU 4 H 0.01 0.20 0.14 -0.55 8.37 8.18 1ckkA16 LEU 4 HA 0.01 0.14 0.69 -0.75 4.35 4.43 1ckkA16 LEU 4 HB2 0.01 0.04 0.18 -0.04 1.64 1.83 1ckkA16 LEU 4 HB3 0.01 -0.10 0.01 -0.04 1.64 1.53 1ckkA16 LEU 4 HG 0.01 0.05 -0.21 -0.04 1.64 1.45 1ckkA16 LEU 4 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1ckkA16 LEU 4 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.84 1ckkA16 THR 5 H 0.01 0.25 0.04 -0.55 8.28 8.04 1ckkA16 THR 5 HA 0.02 0.15 0.87 -0.75 4.39 4.68 1ckkA16 THR 5 HB 0.01 0.08 -0.12 -0.04 4.32 4.25 1ckkA16 THR 5 HG23 0.00 0.04 0.06 -0.04 1.22 1.29 1ckkA16 GLU 6 H 0.03 0.18 -0.07 -0.55 8.60 8.18 1ckkA16 GLU 6 HA 0.04 0.22 0.76 -0.75 4.29 4.56 1ckkA16 GLU 6 HB2 0.03 -0.00 0.08 -0.04 2.09 2.15 1ckkA16 GLU 6 HB3 0.03 0.05 0.02 -0.04 1.99 2.06 1ckkA16 GLU 6 HG2 0.02 0.08 -0.07 -0.04 2.34 2.34 1ckkA16 GLU 6 HG3 0.02 -0.12 -0.13 -0.04 2.34 2.07 1ckkA16 GLU 7 H 0.04 0.08 0.06 -0.55 8.60 8.24 1ckkA16 GLU 7 HA 0.05 0.10 0.34 -0.75 4.29 4.03 1ckkA16 GLU 7 HB2 0.04 0.01 0.17 -0.04 2.09 2.26 1ckkA16 GLU 7 HB3 0.05 -0.01 0.10 -0.04 1.99 2.09 1ckkA16 GLU 7 HG2 0.04 0.06 0.00 -0.04 2.34 2.40 1ckkA16 GLU 7 HG3 0.05 0.02 -0.05 -0.04 2.34 2.32 1ckkA16 GLN 8 H 0.06 0.11 -0.13 -0.55 8.47 7.96 1ckkA16 GLN 8 HA 0.13 0.07 0.30 -0.75 4.36 4.11 1ckkA16 GLN 8 HB2 0.09 0.09 0.03 -0.04 2.15 2.31 1ckkA16 GLN 8 HB3 0.06 -0.01 0.07 -0.04 2.02 2.10 1ckkA16 GLN 8 HG2 0.04 -0.13 -0.19 -0.04 2.40 2.07 1ckkA16 GLN 8 HG3 0.03 0.11 -0.25 -0.04 2.39 2.24 1ckkA16 GLN 8 HE21 -0.04 0.00 -0.06 -0.04 6.97 6.83 1ckkA16 GLN 8 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 1ckkA16 ILE 9 H 0.07 0.08 -0.55 -0.55 8.25 7.30 1ckkA16 ILE 9 HA 0.09 0.04 0.43 -0.75 4.18 3.99 1ckkA16 ILE 9 HB 0.07 0.08 0.20 -0.04 1.89 2.20 1ckkA16 ILE 9 HG12 -0.02 -0.01 0.03 -0.04 1.49 1.46 1ckkA16 ILE 9 HG13 0.02 -0.06 0.03 -0.04 1.21 1.16 1ckkA16 ILE 9 HG23 0.10 -0.01 -0.06 -0.04 0.93 0.92 1ckkA16 ILE 9 HD13 0.01 0.05 0.09 -0.04 0.88 0.99 1ckkA16 ALA 10 H 0.09 0.94 0.13 -0.55 8.40 9.01 1ckkA16 ALA 10 HA 0.09 -0.03 0.37 -0.75 4.34 4.01 1ckkA16 ALA 10 HB3 0.06 -0.01 0.08 -0.04 1.41 1.50 1ckkA16 GLU 11 H 0.14 0.80 -0.38 -0.55 8.60 8.62 1ckkA16 GLU 11 HA 0.09 -0.03 0.36 -0.75 4.29 3.96 1ckkA16 GLU 11 HB2 0.12 -0.06 -0.01 -0.04 2.09 2.10 1ckkA16 GLU 11 HB3 0.24 0.33 0.20 -0.04 1.99 2.72 1ckkA16 GLU 11 HG2 0.09 -0.01 -0.28 -0.04 2.34 2.11 1ckkA16 GLU 11 HG3 0.08 -0.05 -0.02 -0.04 2.34 2.31 1ckkA16 PHE 12 H 0.48 0.49 -0.03 -0.55 8.34 8.73 1ckkA16 PHE 12 HA 0.36 -0.01 0.37 -0.75 4.62 4.59 1ckkA16 PHE 12 HB2 0.21 0.19 0.26 -0.04 3.15 3.77 1ckkA16 PHE 12 HB3 0.39 -0.06 -0.03 -0.04 3.06 3.32 1ckkA16 PHE 12 HD2 0.26 0.02 -0.03 -0.04 7.28 7.49 1ckkA16 PHE 12 HE2 -0.04 0.05 0.00 -0.04 7.38 7.35 1ckkA16 PHE 12 HZ -0.02 0.05 -0.01 -0.04 7.32 7.30 1ckkA16 LYS 13 H 0.25 0.46 -0.29 -0.55 8.42 8.29 1ckkA16 LYS 13 HA -0.21 -0.05 0.36 -0.75 4.32 3.67 1ckkA16 LYS 13 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 1ckkA16 LYS 13 HB3 0.01 0.20 0.15 -0.04 1.79 2.11 1ckkA16 LYS 13 HG2 -0.16 -0.01 -0.07 -0.04 1.46 1.17 1ckkA16 LYS 13 HG3 -0.44 -0.05 0.01 -0.04 1.46 0.94 1ckkA16 LYS 13 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 1ckkA16 LYS 13 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1ckkA16 LYS 13 HE2 -0.06 0.02 -0.08 -0.04 2.99 2.83 1ckkA16 LYS 13 HE3 -0.08 -0.02 -0.04 -0.04 2.99 2.81 1ckkA16 GLU 14 H 0.05 0.60 -0.15 -0.55 8.60 8.55 1ckkA16 GLU 14 HA -0.05 -0.00 0.39 -0.75 4.29 3.87 1ckkA16 GLU 14 HB2 0.02 0.09 0.17 -0.04 2.09 2.33 1ckkA16 GLU 14 HB3 0.01 0.05 0.16 -0.04 1.99 2.17 1ckkA16 GLU 14 HG2 -0.02 -0.03 -0.04 -0.04 2.34 2.22 1ckkA16 GLU 14 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.24 1ckkA16 ALA 15 H 0.04 0.61 -0.05 -0.55 8.40 8.46 1ckkA16 ALA 15 HA -0.06 0.03 0.40 -0.75 4.34 3.96 1ckkA16 ALA 15 HB3 0.32 0.04 0.10 -0.04 1.41 1.82 1ckkA16 PHE 16 H -0.19 0.67 -0.16 -0.55 8.34 8.10 1ckkA16 PHE 16 HA -0.73 -0.06 0.35 -0.75 4.62 3.42 1ckkA16 PHE 16 HB2 -0.92 0.03 0.10 -0.04 3.15 2.33 1ckkA16 PHE 16 HB3 -0.44 0.19 0.10 -0.04 3.06 2.87 1ckkA16 PHE 16 HD2 -0.51 0.06 -0.05 -0.04 7.28 6.74 1ckkA16 PHE 16 HE2 0.03 0.01 -0.23 -0.04 7.38 7.14 1ckkA16 PHE 16 HZ 0.08 0.02 -0.15 -0.04 7.32 7.22 1ckkA16 SER 17 H -0.15 0.39 -0.67 -0.55 8.46 7.49 1ckkA16 SER 17 HA -0.28 -0.02 0.62 -0.75 4.49 4.06 1ckkA16 SER 17 HB2 -0.12 -0.04 0.05 -0.04 3.95 3.80 1ckkA16 SER 17 HB3 -0.12 0.18 0.22 -0.04 3.93 4.17 1ckkA16 LEU 18 H -0.22 0.51 0.04 -0.55 8.37 8.15 1ckkA16 LEU 18 HA -0.23 0.03 0.36 -0.75 4.35 3.76 1ckkA16 LEU 18 HB2 -0.28 -0.03 0.11 -0.04 1.64 1.40 1ckkA16 LEU 18 HB3 -0.72 0.02 0.22 -0.04 1.64 1.12 1ckkA16 LEU 18 HG -0.30 0.02 0.12 -0.04 1.64 1.44 1ckkA16 LEU 18 HD13 -0.24 -0.06 0.00 -0.04 0.93 0.59 1ckkA16 LEU 18 HD23 -1.01 -0.03 -0.19 -0.04 0.89 -0.38 1ckkA16 PHE 19 H -0.30 0.38 -0.19 -0.55 8.34 7.68 1ckkA16 PHE 19 HA -0.07 0.09 0.44 -0.75 4.62 4.32 1ckkA16 PHE 19 HB2 -0.17 0.02 0.08 -0.04 3.15 3.04 1ckkA16 PHE 19 HB3 -0.05 -0.15 -0.01 -0.04 3.06 2.81 1ckkA16 PHE 19 HD2 -0.04 0.04 -0.03 -0.04 7.28 7.21 1ckkA16 PHE 19 HE2 0.11 -0.02 -0.04 -0.04 7.38 7.39 1ckkA16 PHE 19 HZ 0.05 0.01 -0.03 -0.04 7.32 7.31 1ckkA16 ASP 20 H -0.18 0.34 -0.26 -0.55 8.40 7.75 1ckkA16 ASP 20 HA -0.12 -0.08 0.45 -0.75 4.63 4.12 1ckkA16 ASP 20 HB2 -0.55 0.52 0.30 -0.04 2.71 2.94 1ckkA16 ASP 20 HB3 -0.28 -0.02 0.35 -0.04 2.70 2.70 1ckkA16 LYS 21 H -0.05 0.57 0.37 -0.55 8.42 8.76 1ckkA16 LYS 21 HA -0.08 0.19 0.34 -0.75 4.32 4.02 1ckkA16 LYS 21 HB2 -0.03 -0.15 0.15 -0.04 1.87 1.80 1ckkA16 LYS 21 HB3 -0.04 -0.01 0.13 -0.04 1.79 1.83 1ckkA16 LYS 21 HG2 -0.07 0.23 0.00 -0.04 1.46 1.59 1ckkA16 LYS 21 HG3 -0.03 -0.09 0.16 -0.04 1.46 1.47 1ckkA16 LYS 21 HD2 -0.04 -0.09 0.06 -0.04 1.69 1.59 1ckkA16 LYS 21 HD3 -0.06 0.04 0.06 -0.04 1.68 1.67 1ckkA16 LYS 21 HE2 -0.07 0.11 0.05 -0.04 2.99 3.04 1ckkA16 LYS 21 HE3 -0.03 -0.07 0.08 -0.04 2.99 2.92 1ckkA16 ASP 22 H -0.07 -0.13 -0.56 -0.55 8.40 7.09 1ckkA16 ASP 22 HA -0.04 0.21 0.67 -0.75 4.63 4.72 1ckkA16 ASP 22 HB2 -0.04 -0.17 0.07 -0.04 2.71 2.52 1ckkA16 ASP 22 HB3 -0.03 0.06 0.04 -0.04 2.70 2.74 1ckkA16 GLY 23 H -0.10 0.07 -0.05 -0.55 8.43 7.81 1ckkA16 GLY 23 HA2 -0.10 0.04 0.34 -0.51 4.01 3.79 1ckkA16 GLY 23 HA3 -0.06 0.18 0.52 -0.51 4.01 4.15 1ckkA16 ASP 24 H -0.06 -0.09 -0.00 -0.55 8.40 7.70 1ckkA16 ASP 24 HA -0.00 0.27 0.75 -0.75 4.63 4.90 1ckkA16 ASP 24 HB2 0.01 0.04 0.01 -0.04 2.71 2.72 1ckkA16 ASP 24 HB3 -0.01 0.09 -0.09 -0.04 2.70 2.65 1ckkA16 GLY 25 H -0.08 -0.07 0.07 -0.55 8.43 7.81 1ckkA16 GLY 25 HA2 0.10 0.02 0.30 -0.51 4.01 3.93 1ckkA16 GLY 25 HA3 0.14 0.20 0.74 -0.51 4.01 4.58 1ckkA16 THR 26 H -0.05 -0.05 0.04 -0.55 8.28 7.66 1ckkA16 THR 26 HA 0.13 0.36 0.63 -0.75 4.39 4.76 1ckkA16 THR 26 HB 0.04 -0.03 -0.12 -0.04 4.32 4.17 1ckkA16 THR 26 HG23 0.08 0.04 -0.33 -0.04 1.22 0.96 1ckkA16 ILE 27 H 0.09 0.43 0.34 -0.55 8.25 8.55 1ckkA16 ILE 27 HA -0.02 0.07 0.80 -0.75 4.18 4.27 1ckkA16 ILE 27 HB 0.05 -0.04 0.19 -0.04 1.89 2.05 1ckkA16 ILE 27 HG12 -0.16 0.02 -0.06 -0.04 1.49 1.24 1ckkA16 ILE 27 HG13 0.04 0.16 0.10 -0.04 1.21 1.47 1ckkA16 ILE 27 HG23 0.01 0.04 -0.03 -0.04 0.93 0.91 1ckkA16 ILE 27 HD13 0.19 0.01 -0.03 -0.04 0.88 1.01 1ckkA16 THR 28 H 0.00 0.09 0.25 -0.55 8.28 8.07 1ckkA16 THR 28 HA 0.02 0.30 0.80 -0.75 4.39 4.75 1ckkA16 THR 28 HB 0.01 -0.04 0.23 -0.04 4.32 4.47 1ckkA16 THR 28 HG23 0.01 0.08 -0.04 -0.04 1.22 1.23 1ckkA16 THR 29 H 0.01 0.24 0.18 -0.55 8.28 8.15 1ckkA16 THR 29 HA 0.00 0.14 0.43 -0.75 4.39 4.21 1ckkA16 THR 29 HB 0.00 0.05 0.02 -0.04 4.32 4.35 1ckkA16 THR 29 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 1ckkA16 LYS 30 H 0.01 0.01 -0.14 -0.55 8.42 7.75 1ckkA16 LYS 30 HA 0.01 0.16 0.46 -0.75 4.32 4.19 1ckkA16 LYS 30 HB2 0.00 -0.10 0.13 -0.04 1.87 1.86 1ckkA16 LYS 30 HB3 0.00 0.11 0.01 -0.04 1.79 1.88 1ckkA16 LYS 30 HG2 0.00 0.09 0.03 -0.04 1.46 1.54 1ckkA16 LYS 30 HG3 0.00 0.00 -0.01 -0.04 1.46 1.41 1ckkA16 LYS 30 HD2 0.00 -0.21 0.10 -0.04 1.69 1.54 1ckkA16 LYS 30 HD3 0.00 0.06 0.06 -0.04 1.68 1.76 1ckkA16 LYS 30 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 1ckkA16 LYS 30 HE3 0.00 0.06 0.01 -0.04 2.99 3.02 1ckkA16 GLU 31 H 0.01 -0.03 -0.13 -0.55 8.60 7.90 1ckkA16 GLU 31 HA 0.01 0.15 0.48 -0.75 4.29 4.18 1ckkA16 GLU 31 HB2 0.02 -0.12 0.24 -0.04 2.09 2.19 1ckkA16 GLU 31 HB3 0.03 0.33 0.20 -0.04 1.99 2.50 1ckkA16 GLU 31 HG2 -0.01 0.12 0.12 -0.04 2.34 2.53 1ckkA16 GLU 31 HG3 -0.00 -0.12 0.15 -0.04 2.34 2.33 1ckkA16 LEU 32 H 0.03 0.26 -0.04 -0.55 8.37 8.07 1ckkA16 LEU 32 HA 0.15 0.07 0.36 -0.75 4.35 4.17 1ckkA16 LEU 32 HB2 -0.03 -0.02 0.07 -0.04 1.64 1.62 1ckkA16 LEU 32 HB3 -0.00 0.04 0.05 -0.04 1.64 1.69 1ckkA16 LEU 32 HG -0.00 0.02 -0.26 -0.04 1.64 1.36 1ckkA16 LEU 32 HD13 -0.14 -0.00 0.01 -0.04 0.93 0.77 1ckkA16 LEU 32 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.70 1ckkA16 GLY 33 H 0.02 0.12 -0.81 -0.55 8.43 7.21 1ckkA16 GLY 33 HA2 0.01 -0.02 0.41 -0.51 4.01 3.91 1ckkA16 GLY 33 HA3 0.01 0.08 0.29 -0.51 4.01 3.88 1ckkA16 THR 34 H 0.03 0.43 -0.18 -0.55 8.28 8.00 1ckkA16 THR 34 HA 0.01 0.03 0.50 -0.75 4.39 4.17 1ckkA16 THR 34 HB 0.02 0.06 0.32 -0.04 4.32 4.68 1ckkA16 THR 34 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.14 1ckkA16 VAL 35 H 0.05 0.36 0.09 -0.55 8.24 8.18 1ckkA16 VAL 35 HA 0.00 0.13 0.39 -0.75 4.13 3.89 1ckkA16 VAL 35 HB 0.20 -0.07 0.12 -0.04 2.12 2.33 1ckkA16 VAL 35 HG13 0.00 0.03 0.01 -0.04 0.97 0.97 1ckkA16 VAL 35 HG23 0.02 0.04 0.07 -0.04 0.95 1.04 1ckkA16 MET 36 H 0.06 0.39 -0.30 -0.55 8.47 8.08 1ckkA16 MET 36 HA 0.02 0.01 0.37 -0.75 4.52 4.17 1ckkA16 MET 36 HB2 0.02 0.19 0.18 -0.04 2.15 2.50 1ckkA16 MET 36 HB3 0.00 -0.08 -0.04 -0.04 2.03 1.88 1ckkA16 MET 36 HG2 0.04 -0.02 0.02 -0.04 2.63 2.63 1ckkA16 MET 36 HG3 0.03 0.08 0.05 -0.04 2.56 2.68 1ckkA16 MET 36 HE3 -0.02 -0.01 -0.08 -0.04 2.10 1.95 1ckkA16 ARG 37 H 0.01 0.45 -0.20 -0.55 8.46 8.17 1ckkA16 ARG 37 HA -0.01 -0.06 0.32 -0.75 4.34 3.84 1ckkA16 ARG 37 HB2 0.00 0.29 0.31 -0.04 1.90 2.47 1ckkA16 ARG 37 HB3 0.00 0.03 0.07 -0.04 1.80 1.86 1ckkA16 ARG 37 HG2 -0.00 0.01 0.13 -0.04 1.67 1.77 1ckkA16 ARG 37 HG3 0.00 -0.07 0.08 -0.04 1.67 1.63 1ckkA16 ARG 37 HD2 0.00 0.03 -0.05 -0.04 3.22 3.17 1ckkA16 ARG 37 HD3 -0.00 0.05 0.12 -0.04 3.22 3.34 1ckkA16 SER 38 H -0.00 0.38 -0.59 -0.55 8.46 7.71 1ckkA16 SER 38 HA -0.01 -0.02 0.51 -0.75 4.49 4.22 1ckkA16 SER 38 HB2 -0.01 -0.10 0.09 -0.04 3.95 3.89 1ckkA16 SER 38 HB3 -0.02 0.33 0.26 -0.04 3.93 4.46 1ckkA16 LEU 39 H -0.04 0.37 -0.02 -0.55 8.37 8.14 1ckkA16 LEU 39 HA -0.13 -0.01 0.35 -0.75 4.35 3.81 1ckkA16 LEU 39 HB2 -0.05 0.21 0.22 -0.04 1.64 1.97 1ckkA16 LEU 39 HB3 -0.10 -0.06 -0.07 -0.04 1.64 1.37 1ckkA16 LEU 39 HG -0.05 0.15 0.01 -0.04 1.64 1.71 1ckkA16 LEU 39 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.80 1ckkA16 LEU 39 HD23 -0.13 -0.02 -0.03 -0.04 0.89 0.67 1ckkA16 GLY 40 H -0.06 0.13 -0.31 -0.55 8.43 7.64 1ckkA16 GLY 40 HA2 -0.04 0.04 0.23 -0.51 4.01 3.73 1ckkA16 GLY 40 HA3 -0.10 0.14 0.83 -0.51 4.01 4.37 1ckkA16 GLN 41 H -0.03 0.27 0.15 -0.55 8.47 8.31 1ckkA16 GLN 41 HA -0.02 0.16 0.65 -0.75 4.36 4.39 1ckkA16 GLN 41 HB2 -0.03 0.03 -0.26 -0.04 2.15 1.84 1ckkA16 GLN 41 HB3 -0.02 -0.13 -0.00 -0.04 2.02 1.83 1ckkA16 GLN 41 HG2 -0.02 -0.10 -0.03 -0.04 2.40 2.21 1ckkA16 GLN 41 HG3 -0.02 0.07 0.13 -0.04 2.39 2.53 1ckkA16 GLN 41 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.84 1ckkA16 GLN 41 HE22 -0.05 0.02 -0.12 -0.04 7.69 7.49 1ckkA16 ASN 42 H -0.01 0.10 -0.02 -0.55 8.53 8.05 1ckkA16 ASN 42 HA -0.00 0.23 0.75 -0.75 4.76 4.98 1ckkA16 ASN 42 HB2 -0.01 -0.03 -0.10 -0.04 2.88 2.71 1ckkA16 ASN 42 HB3 -0.00 -0.08 0.19 -0.04 2.79 2.85 1ckkA16 ASN 42 HD21 -0.00 0.16 -0.30 -0.04 7.03 6.84 1ckkA16 ASN 42 HD22 -0.00 -0.05 0.00 -0.04 7.74 7.65 1ckkA16 PRO 43 HA -0.00 0.01 0.47 -0.51 4.44 4.40 1ckkA16 PRO 43 HB2 -0.00 -0.01 -0.01 -0.04 2.28 2.22 1ckkA16 PRO 43 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 1ckkA16 PRO 43 HG2 0.00 0.11 0.15 -0.04 2.03 2.25 1ckkA16 PRO 43 HG3 -0.00 0.02 -0.04 -0.04 2.03 1.97 1ckkA16 PRO 43 HD2 -0.00 0.22 0.00 -0.04 3.68 3.85 1ckkA16 PRO 43 HD3 -0.01 0.07 -0.22 -0.04 3.65 3.45 1ckkA16 THR 44 H -0.00 0.11 0.24 -0.55 8.28 8.08 1ckkA16 THR 44 HA -0.00 0.18 0.55 -0.75 4.39 4.37 1ckkA16 THR 44 HB -0.00 -0.21 0.09 -0.04 4.32 4.17 1ckkA16 THR 44 HG23 -0.00 -0.01 0.08 -0.04 1.22 1.25 1ckkA16 GLU 45 H 0.00 0.22 0.16 -0.55 8.60 8.44 1ckkA16 GLU 45 HA 0.00 0.10 0.34 -0.75 4.29 3.97 1ckkA16 GLU 45 HB2 0.00 0.03 0.21 -0.04 2.09 2.29 1ckkA16 GLU 45 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 1ckkA16 GLU 45 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 1ckkA16 GLU 45 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 1ckkA16 ALA 46 H 0.00 0.11 -0.13 -0.55 8.40 7.83 1ckkA16 ALA 46 HA 0.00 0.06 0.33 -0.75 4.34 3.98 1ckkA16 ALA 46 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1ckkA16 GLU 47 H -0.00 0.03 -0.43 -0.55 8.60 7.65 1ckkA16 GLU 47 HA -0.00 0.05 0.36 -0.75 4.29 3.94 1ckkA16 GLU 47 HB2 -0.00 0.17 0.22 -0.04 2.09 2.44 1ckkA16 GLU 47 HB3 -0.00 0.03 0.01 -0.04 1.99 1.98 1ckkA16 GLU 47 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 1ckkA16 GLU 47 HG3 -0.00 -0.04 0.11 -0.04 2.34 2.37 1ckkA16 LEU 48 H -0.00 0.59 -0.10 -0.55 8.37 8.32 1ckkA16 LEU 48 HA -0.01 -0.00 0.32 -0.75 4.35 3.91 1ckkA16 LEU 48 HB2 0.00 0.24 0.21 -0.04 1.64 2.05 1ckkA16 LEU 48 HB3 0.00 -0.13 0.05 -0.04 1.64 1.52 1ckkA16 LEU 48 HG -0.00 -0.04 -0.03 -0.04 1.64 1.52 1ckkA16 LEU 48 HD13 0.00 0.01 -0.12 -0.04 0.93 0.79 1ckkA16 LEU 48 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 1ckkA16 GLN 49 H 0.00 0.45 -0.17 -0.55 8.47 8.20 1ckkA16 GLN 49 HA 0.00 -0.07 0.33 -0.75 4.36 3.87 1ckkA16 GLN 49 HB2 0.00 -0.06 0.10 -0.04 2.15 2.15 1ckkA16 GLN 49 HB3 0.00 0.24 0.14 -0.04 2.02 2.37 1ckkA16 GLN 49 HG2 0.00 0.02 -0.07 -0.04 2.40 2.30 1ckkA16 GLN 49 HG3 0.00 -0.00 -0.17 -0.04 2.39 2.18 1ckkA16 GLN 49 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 1ckkA16 GLN 49 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1ckkA16 ASP 50 H -0.00 0.42 -0.27 -0.55 8.40 8.01 1ckkA16 ASP 50 HA -0.00 -0.01 0.36 -0.75 4.63 4.23 1ckkA16 ASP 50 HB2 -0.00 0.03 0.18 -0.04 2.71 2.88 1ckkA16 ASP 50 HB3 -0.00 0.05 0.11 -0.04 2.70 2.81 1ckkA16 MET 51 H -0.01 0.54 -0.14 -0.55 8.47 8.32 1ckkA16 MET 51 HA -0.01 0.05 0.49 -0.75 4.52 4.31 1ckkA16 MET 51 HB2 -0.01 0.08 0.13 -0.04 2.15 2.31 1ckkA16 MET 51 HB3 -0.02 -0.05 0.01 -0.04 2.03 1.93 1ckkA16 MET 51 HG2 -0.02 -0.01 0.01 -0.04 2.63 2.57 1ckkA16 MET 51 HG3 -0.01 -0.00 -0.04 -0.04 2.56 2.47 1ckkA16 MET 51 HE3 -0.04 -0.01 -0.09 -0.04 2.10 1.92 1ckkA16 ILE 52 H -0.01 0.85 0.10 -0.55 8.25 8.65 1ckkA16 ILE 52 HA -0.00 -0.06 0.29 -0.75 4.18 3.66 1ckkA16 ILE 52 HB 0.00 0.15 0.07 -0.04 1.89 2.07 1ckkA16 ILE 52 HG12 -0.01 0.04 -0.08 -0.04 1.49 1.41 1ckkA16 ILE 52 HG13 0.00 -0.11 -0.16 -0.04 1.21 0.90 1ckkA16 ILE 52 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1ckkA16 ILE 52 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.74 1ckkA16 ASN 53 H -0.00 0.36 -0.99 -0.55 8.53 7.35 1ckkA16 ASN 53 HA 0.00 -0.03 0.45 -0.75 4.76 4.44 1ckkA16 ASN 53 HB2 0.00 0.21 0.10 -0.04 2.88 3.15 1ckkA16 ASN 53 HB3 -0.00 0.03 -0.03 -0.04 2.79 2.75 1ckkA16 ASN 53 HD21 0.00 0.00 -0.07 -0.04 7.03 6.92 1ckkA16 ASN 53 HD22 0.00 -0.04 -0.04 -0.04 7.74 7.63 1ckkA16 GLU 54 H -0.01 0.97 -0.14 -0.55 8.60 8.87 1ckkA16 GLU 54 HA -0.00 0.07 0.48 -0.75 4.29 4.07 1ckkA16 GLU 54 HB2 -0.01 0.12 0.14 -0.04 2.09 2.30 1ckkA16 GLU 54 HB3 -0.01 -0.08 0.10 -0.04 1.99 1.95 1ckkA16 GLU 54 HG2 -0.01 0.03 0.00 -0.04 2.34 2.33 1ckkA16 GLU 54 HG3 -0.01 -0.05 0.14 -0.04 2.34 2.38 1ckkA16 VAL 55 H -0.00 0.18 -0.54 -0.55 8.24 7.33 1ckkA16 VAL 55 HA -0.01 0.19 0.83 -0.75 4.13 4.40 1ckkA16 VAL 55 HB 0.01 0.01 0.08 -0.04 2.12 2.18 1ckkA16 VAL 55 HG13 0.02 -0.06 -0.15 -0.04 0.97 0.74 1ckkA16 VAL 55 HG23 -0.03 0.00 -0.21 -0.04 0.95 0.67 1ckkA16 ASP 56 H 0.01 0.37 0.10 -0.55 8.40 8.34 1ckkA16 ASP 56 HA 0.03 -0.17 0.34 -0.75 4.63 4.08 1ckkA16 ASP 56 HB2 0.01 0.19 0.17 -0.04 2.71 3.04 1ckkA16 ASP 56 HB3 0.01 0.05 0.14 -0.04 2.70 2.86 1ckkA16 ALA 57 H 0.02 -0.07 0.16 -0.55 8.40 7.96 1ckkA16 ALA 57 HA 0.00 0.21 0.55 -0.75 4.34 4.36 1ckkA16 ALA 57 HB3 0.00 -0.03 0.16 -0.04 1.41 1.50 1ckkA16 ASP 58 H 0.01 -0.01 0.11 -0.55 8.40 7.96 1ckkA16 ASP 58 HA 0.00 0.15 0.40 -0.75 4.63 4.43 1ckkA16 ASP 58 HB2 0.01 0.08 0.01 -0.04 2.71 2.76 1ckkA16 ASP 58 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 1ckkA16 GLY 59 H 0.02 -0.13 -0.61 -0.55 8.43 7.15 1ckkA16 GLY 59 HA2 0.01 -0.00 0.17 -0.51 4.01 3.68 1ckkA16 GLY 59 HA3 0.01 0.20 0.39 -0.51 4.01 4.10 1ckkA16 ASN 60 H 0.02 -0.11 -0.03 -0.55 8.53 7.87 1ckkA16 ASN 60 HA 0.02 0.28 0.71 -0.75 4.76 5.00 1ckkA16 ASN 60 HB2 0.02 0.08 0.02 -0.04 2.88 2.96 1ckkA16 ASN 60 HB3 0.02 -0.04 -0.03 -0.04 2.79 2.71 1ckkA16 ASN 60 HD21 0.03 0.09 -0.16 -0.04 7.03 6.96 1ckkA16 ASN 60 HD22 0.04 -0.03 -0.12 -0.04 7.74 7.59 1ckkA16 GLY 61 H 0.03 -0.09 0.15 -0.55 8.43 7.97 1ckkA16 GLY 61 HA2 0.02 0.04 0.23 -0.51 4.01 3.79 1ckkA16 GLY 61 HA3 0.02 0.24 0.75 -0.51 4.01 4.51 1ckkA16 THR 62 H 0.04 -0.04 0.19 -0.55 8.28 7.92 1ckkA16 THR 62 HA 0.04 0.27 0.72 -0.75 4.39 4.67 1ckkA16 THR 62 HB 0.06 -0.03 -0.10 -0.04 4.32 4.21 1ckkA16 THR 62 HG23 0.03 0.04 -0.15 -0.04 1.22 1.10 1ckkA16 ILE 63 H 0.09 0.33 0.26 -0.55 8.25 8.38 1ckkA16 ILE 63 HA 0.14 0.08 0.86 -0.75 4.18 4.51 1ckkA16 ILE 63 HB 0.18 -0.13 0.27 -0.04 1.89 2.16 1ckkA16 ILE 63 HG12 0.07 0.09 0.07 -0.04 1.49 1.67 1ckkA16 ILE 63 HG13 0.06 0.04 0.01 -0.04 1.21 1.28 1ckkA16 ILE 63 HG23 0.29 0.01 -0.03 -0.04 0.93 1.16 1ckkA16 ILE 63 HD13 0.07 0.01 -0.09 -0.04 0.88 0.83 1ckkA16 ASP 64 H 0.17 0.06 0.21 -0.55 8.40 8.29 1ckkA16 ASP 64 HA 0.51 0.43 0.81 -0.75 4.63 5.62 1ckkA16 ASP 64 HB2 0.14 -0.00 0.23 -0.04 2.71 3.03 1ckkA16 ASP 64 HB3 0.15 0.13 0.05 -0.04 2.70 2.99 1ckkA16 PHE 65 H 0.13 0.25 0.19 -0.55 8.34 8.37 1ckkA16 PHE 65 HA -1.80 0.10 0.43 -0.75 4.62 2.59 1ckkA16 PHE 65 HB2 -0.25 0.05 0.15 -0.04 3.15 3.05 1ckkA16 PHE 65 HB3 -0.16 0.04 0.15 -0.04 3.06 3.05 1ckkA16 PHE 65 HD2 -0.25 -0.03 0.09 -0.04 7.28 7.06 1ckkA16 PHE 65 HE2 0.05 0.01 -0.05 -0.04 7.38 7.35 1ckkA16 PHE 65 HZ 0.03 0.02 -0.04 -0.04 7.32 7.30 1ckkA16 PRO 66 HA -0.31 0.15 0.45 -0.51 4.44 4.22 1ckkA16 PRO 66 HB2 -0.08 0.07 -0.00 -0.04 2.28 2.23 1ckkA16 PRO 66 HB3 -0.15 0.10 0.10 -0.04 2.02 2.02 1ckkA16 PRO 66 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.02 1ckkA16 PRO 66 HG3 -0.02 0.13 0.07 -0.04 2.03 2.17 1ckkA16 PRO 66 HD2 0.03 -0.12 -0.03 -0.04 3.68 3.52 1ckkA16 PRO 66 HD3 0.00 0.20 0.17 -0.04 3.65 3.98 1ckkA16 GLU 67 H 0.00 0.14 -0.37 -0.55 8.60 7.83 1ckkA16 GLU 67 HA 0.01 0.10 0.52 -0.75 4.29 4.18 1ckkA16 GLU 67 HB2 0.11 -0.01 0.22 -0.04 2.09 2.37 1ckkA16 GLU 67 HB3 0.09 0.05 0.08 -0.04 1.99 2.17 1ckkA16 GLU 67 HG2 0.03 0.03 0.11 -0.04 2.34 2.47 1ckkA16 GLU 67 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 1ckkA16 PHE 68 H 0.13 0.34 -0.27 -0.55 8.34 7.99 1ckkA16 PHE 68 HA 0.10 0.04 0.40 -0.75 4.62 4.41 1ckkA16 PHE 68 HB2 -0.13 0.09 0.13 -0.04 3.15 3.20 1ckkA16 PHE 68 HB3 0.11 0.11 0.10 -0.04 3.06 3.34 1ckkA16 PHE 68 HD2 0.35 -0.03 -0.09 -0.04 7.28 7.47 1ckkA16 PHE 68 HE2 -0.08 0.01 -0.02 -0.04 7.38 7.25 1ckkA16 PHE 68 HZ 0.17 0.02 -0.11 -0.04 7.32 7.36 1ckkA16 LEU 69 H 0.11 0.36 -0.17 -0.55 8.37 8.13 1ckkA16 LEU 69 HA 0.06 0.07 0.41 -0.75 4.35 4.14 1ckkA16 LEU 69 HB2 -0.16 0.04 0.15 -0.04 1.64 1.64 1ckkA16 LEU 69 HB3 -0.16 0.01 0.01 -0.04 1.64 1.46 1ckkA16 LEU 69 HG 0.25 -0.04 -0.00 -0.04 1.64 1.81 1ckkA16 LEU 69 HD13 -0.74 0.03 -0.02 -0.04 0.93 0.16 1ckkA16 LEU 69 HD23 -0.22 0.00 0.02 -0.04 0.89 0.65 1ckkA16 THR 70 H -0.02 0.24 -0.34 -0.55 8.28 7.62 1ckkA16 THR 70 HA -0.04 0.14 0.63 -0.75 4.39 4.36 1ckkA16 THR 70 HB -0.02 -0.01 0.03 -0.04 4.32 4.28 1ckkA16 THR 70 HG23 -0.05 0.02 0.02 -0.04 1.22 1.16 1ckkA16 MET 71 H -0.01 0.78 0.12 -0.55 8.47 8.81 1ckkA16 MET 71 HA -0.02 0.03 0.48 -0.75 4.52 4.25 1ckkA16 MET 71 HB2 -0.04 -0.02 0.09 -0.04 2.15 2.14 1ckkA16 MET 71 HB3 0.00 -0.02 0.20 -0.04 2.03 2.17 1ckkA16 MET 71 HG2 -0.03 -0.17 -0.05 -0.04 2.63 2.34 1ckkA16 MET 71 HG3 -0.10 0.00 0.25 -0.04 2.56 2.67 1ckkA16 MET 71 HE3 -0.70 -0.02 -0.03 -0.04 2.10 1.30 1ckkA16 MET 72 H -0.04 0.36 -0.45 -0.55 8.47 7.79 1ckkA16 MET 72 HA -0.06 0.03 0.38 -0.75 4.52 4.12 1ckkA16 MET 72 HB2 0.11 0.36 0.16 -0.04 2.15 2.74 1ckkA16 MET 72 HB3 0.26 0.03 -0.05 -0.04 2.03 2.22 1ckkA16 MET 72 HG2 -0.22 -0.04 0.04 -0.04 2.63 2.38 1ckkA16 MET 72 HG3 -0.15 -0.04 0.02 -0.04 2.56 2.35 1ckkA16 MET 72 HE3 -0.05 -0.01 0.00 -0.04 2.10 2.01 1ckkA16 ALA 73 H -0.01 0.30 -0.71 -0.55 8.40 7.44 1ckkA16 ALA 73 HA 0.00 0.16 0.84 -0.75 4.34 4.59 1ckkA16 ALA 73 HB3 -0.03 0.02 0.07 -0.04 1.41 1.44 1ckkA16 ARG 74 H -0.02 0.64 0.22 -0.55 8.46 8.75 1ckkA16 ARG 74 HA -0.01 0.08 0.46 -0.75 4.34 4.12 1ckkA16 ARG 74 HB2 -0.02 0.00 0.18 -0.04 1.90 2.02 1ckkA16 ARG 74 HB3 -0.01 0.05 -0.01 -0.04 1.80 1.79 1ckkA16 ARG 74 HG2 -0.01 0.03 0.05 -0.04 1.67 1.69 1ckkA16 ARG 74 HG3 -0.02 -0.00 0.03 -0.04 1.67 1.64 1ckkA16 ARG 74 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1ckkA16 ARG 74 HD3 -0.01 0.06 0.00 -0.04 3.22 3.23 1ckkA16 LYS 75 H -0.02 0.44 -0.05 -0.55 8.42 8.23 1ckkA16 LYS 75 HA -0.01 0.04 0.36 -0.75 4.32 3.96 1ckkA16 LYS 75 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 1ckkA16 LYS 75 HB3 -0.02 0.12 0.06 -0.04 1.79 1.90 1ckkA16 LYS 75 HG2 -0.02 -0.04 -0.05 -0.04 1.46 1.31 1ckkA16 LYS 75 HG3 -0.01 0.04 -0.29 -0.04 1.46 1.16 1ckkA16 LYS 75 HD2 -0.00 -0.10 0.13 -0.04 1.69 1.67 1ckkA16 LYS 75 HD3 -0.01 0.09 0.08 -0.04 1.68 1.80 1ckkA16 LYS 75 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1ckkA16 LYS 75 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.87 1ckkA16 MET 76 H -0.00 0.15 -0.78 -0.55 8.47 7.28 1ckkA16 MET 76 HA 0.01 0.17 0.58 -0.75 4.52 4.52 1ckkA16 MET 76 HB2 0.00 0.15 0.04 -0.04 2.15 2.31 1ckkA16 MET 76 HB3 0.01 -0.07 0.12 -0.04 2.03 2.05 1ckkA16 MET 76 HG2 0.01 -0.13 -0.18 -0.04 2.63 2.29 1ckkA16 MET 76 HG3 0.01 0.37 0.05 -0.04 2.56 2.95 1ckkA16 MET 76 HE3 0.03 -0.02 0.03 -0.04 2.10 2.10 1ckkA16 LYS 77 H -0.00 0.37 -0.51 -0.55 8.42 7.72 1ckkA16 LYS 77 HA -0.00 0.11 0.78 -0.75 4.32 4.45 1ckkA16 LYS 77 HB2 -0.01 0.14 0.18 -0.04 1.87 2.15 1ckkA16 LYS 77 HB3 -0.01 -0.05 0.25 -0.04 1.79 1.94 1ckkA16 LYS 77 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.42 1ckkA16 LYS 77 HG3 -0.01 0.01 -0.12 -0.04 1.46 1.31 1ckkA16 LYS 77 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 1ckkA16 LYS 77 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1ckkA16 LYS 77 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1ckkA16 LYS 77 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1ckkA16 ASP 78 H -0.00 0.11 -0.46 -0.55 8.40 7.50 1ckkA16 ASP 78 HA -0.00 0.16 0.74 -0.75 4.63 4.77 1ckkA16 ASP 78 HB2 -0.00 0.16 -0.14 -0.04 2.71 2.69 1ckkA16 ASP 78 HB3 -0.00 -0.03 0.04 -0.04 2.70 2.66 1ckkA16 THR 79 H 0.00 0.12 0.07 -0.55 8.28 7.92 1ckkA16 THR 79 HA 0.00 0.16 0.64 -0.75 4.39 4.44 1ckkA16 THR 79 HB 0.00 -0.04 -0.00 -0.04 4.32 4.24 1ckkA16 THR 79 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 1ckkA16 ASP 80 H 0.00 0.14 0.15 -0.55 8.40 8.15 1ckkA16 ASP 80 HA 0.01 0.01 0.66 -0.75 4.63 4.55 1ckkA16 ASP 80 HB2 0.01 0.15 0.24 -0.04 2.71 3.07 1ckkA16 ASP 80 HB3 0.01 -0.07 0.01 -0.04 2.70 2.61 1ckkA16 SER 81 H 0.01 0.17 0.24 -0.55 8.46 8.34 1ckkA16 SER 81 HA 0.01 0.31 0.84 -0.75 4.49 4.90 1ckkA16 SER 81 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 1ckkA16 SER 81 HB3 0.01 0.02 0.03 -0.04 3.93 3.94 1ckkA16 GLU 82 H 0.02 0.11 0.22 -0.55 8.60 8.40 1ckkA16 GLU 82 HA 0.04 0.25 0.79 -0.75 4.29 4.62 1ckkA16 GLU 82 HB2 0.02 0.05 0.10 -0.04 2.09 2.21 1ckkA16 GLU 82 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 1ckkA16 GLU 82 HG2 0.04 -0.06 0.18 -0.04 2.34 2.46 1ckkA16 GLU 82 HG3 0.01 0.09 0.06 -0.04 2.34 2.46 1ckkA16 GLU 83 H 0.03 0.05 -0.06 -0.55 8.60 8.07 1ckkA16 GLU 83 HA 0.05 0.09 0.40 -0.75 4.29 4.08 1ckkA16 GLU 83 HB2 0.03 0.04 -0.04 -0.04 2.09 2.08 1ckkA16 GLU 83 HB3 0.03 0.07 0.08 -0.04 1.99 2.13 1ckkA16 GLU 83 HG2 0.03 -0.12 0.09 -0.04 2.34 2.29 1ckkA16 GLU 83 HG3 0.02 0.02 0.12 -0.04 2.34 2.45 1ckkA16 GLU 84 H 0.05 0.12 -0.88 -0.55 8.60 7.34 1ckkA16 GLU 84 HA 0.05 0.10 0.41 -0.75 4.29 4.10 1ckkA16 GLU 84 HB2 0.05 0.09 -0.04 -0.04 2.09 2.15 1ckkA16 GLU 84 HB3 0.05 0.03 -0.02 -0.04 1.99 2.00 1ckkA16 GLU 84 HG2 0.02 -0.03 -0.13 -0.04 2.34 2.16 1ckkA16 GLU 84 HG3 0.03 -0.08 -0.28 -0.04 2.34 1.97 1ckkA16 ILE 85 H 0.11 0.31 -0.21 -0.55 8.25 7.91 1ckkA16 ILE 85 HA 0.30 0.11 0.45 -0.75 4.18 4.30 1ckkA16 ILE 85 HB 0.16 0.10 0.13 -0.04 1.89 2.24 1ckkA16 ILE 85 HG12 0.05 0.05 0.00 -0.04 1.49 1.55 1ckkA16 ILE 85 HG13 0.07 -0.06 0.04 -0.04 1.21 1.23 1ckkA16 ILE 85 HG23 0.30 0.00 -0.09 -0.04 0.93 1.10 1ckkA16 ILE 85 HD13 0.02 0.01 0.05 -0.04 0.88 0.91 1ckkA16 ARG 86 H 0.16 0.21 -0.28 -0.55 8.46 8.00 1ckkA16 ARG 86 HA 0.13 0.04 0.35 -0.75 4.34 4.11 1ckkA16 ARG 86 HB2 0.11 -0.00 0.06 -0.04 1.90 2.03 1ckkA16 ARG 86 HB3 0.07 0.12 0.07 -0.04 1.80 2.02 1ckkA16 ARG 86 HG2 0.00 0.03 -0.08 -0.04 1.67 1.58 1ckkA16 ARG 86 HG3 -0.04 -0.02 -0.02 -0.04 1.67 1.55 1ckkA16 ARG 86 HD2 -0.18 -0.02 -0.02 -0.04 3.22 2.96 1ckkA16 ARG 86 HD3 0.08 -0.01 -0.02 -0.04 3.22 3.23 1ckkA16 GLU 87 H 0.10 0.28 -0.40 -0.55 8.60 8.03 1ckkA16 GLU 87 HA 0.02 0.07 0.38 -0.75 4.29 4.01 1ckkA16 GLU 87 HB2 0.05 0.11 0.10 -0.04 2.09 2.31 1ckkA16 GLU 87 HB3 0.01 0.00 -0.02 -0.04 1.99 1.94 1ckkA16 GLU 87 HG2 0.04 0.34 0.13 -0.04 2.34 2.81 1ckkA16 GLU 87 HG3 0.02 -0.02 -0.00 -0.04 2.34 2.29 1ckkA16 ALA 88 H 0.16 0.40 -0.20 -0.55 8.40 8.20 1ckkA16 ALA 88 HA -0.09 0.04 0.34 -0.75 4.34 3.87 1ckkA16 ALA 88 HB3 0.45 0.06 0.08 -0.04 1.41 1.97 1ckkA16 PHE 89 H 0.22 0.43 -0.46 -0.55 8.34 7.97 1ckkA16 PHE 89 HA -0.61 -0.01 0.36 -0.75 4.62 3.60 1ckkA16 PHE 89 HB2 -0.42 0.06 0.04 -0.04 3.15 2.79 1ckkA16 PHE 89 HB3 -0.18 0.14 0.09 -0.04 3.06 3.07 1ckkA16 PHE 89 HD2 -0.33 0.09 -0.27 -0.04 7.28 6.72 1ckkA16 PHE 89 HE2 -0.08 0.04 -0.43 -0.04 7.38 6.87 1ckkA16 PHE 89 HZ -0.11 -0.11 -0.26 -0.04 7.32 6.80 1ckkA16 ARG 90 H 0.08 0.44 -0.25 -0.55 8.46 8.18 1ckkA16 ARG 90 HA 0.03 -0.02 0.30 -0.75 4.34 3.89 1ckkA16 ARG 90 HB2 0.02 0.07 0.14 -0.04 1.90 2.09 1ckkA16 ARG 90 HB3 -0.03 0.09 0.00 -0.04 1.80 1.82 1ckkA16 ARG 90 HG2 -0.03 0.03 -0.08 -0.04 1.67 1.55 1ckkA16 ARG 90 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.66 1ckkA16 ARG 90 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1ckkA16 ARG 90 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1ckkA16 VAL 91 H -0.19 0.28 -0.62 -0.55 8.24 7.17 1ckkA16 VAL 91 HA -0.19 0.11 0.32 -0.75 4.13 3.61 1ckkA16 VAL 91 HB -0.55 0.15 0.16 -0.04 2.12 1.84 1ckkA16 VAL 91 HG13 -0.40 -0.01 -0.10 -0.04 0.97 0.42 1ckkA16 VAL 91 HG23 -0.15 -0.02 -0.10 -0.04 0.95 0.64 1ckkA16 PHE 92 H -0.56 0.48 -0.02 -0.55 8.34 7.69 1ckkA16 PHE 92 HA -0.12 -0.00 0.30 -0.75 4.62 4.04 1ckkA16 PHE 92 HB2 -0.55 0.11 0.09 -0.04 3.15 2.76 1ckkA16 PHE 92 HB3 -0.25 -0.15 -0.01 -0.04 3.06 2.60 1ckkA16 PHE 92 HD2 -0.32 -0.04 -0.07 -0.04 7.28 6.81 1ckkA16 PHE 92 HE2 0.29 -0.03 -0.08 -0.04 7.38 7.52 1ckkA16 PHE 92 HZ 0.14 -0.02 -0.05 -0.04 7.32 7.36 1ckkA16 ASP 93 H -0.24 0.43 -0.77 -0.55 8.40 7.27 1ckkA16 ASP 93 HA -0.09 0.02 0.81 -0.75 4.63 4.61 1ckkA16 ASP 93 HB2 -0.50 0.27 0.05 -0.04 2.71 2.50 1ckkA16 ASP 93 HB3 -0.11 0.01 0.26 -0.04 2.70 2.82 1ckkA16 LYS 94 H -0.02 0.30 -0.18 -0.55 8.42 7.96 1ckkA16 LYS 94 HA -0.06 0.18 0.35 -0.75 4.32 4.04 1ckkA16 LYS 94 HB2 0.07 0.04 0.13 -0.04 1.87 2.08 1ckkA16 LYS 94 HB3 0.01 0.11 0.19 -0.04 1.79 2.06 1ckkA16 LYS 94 HG2 0.18 -0.01 0.12 -0.04 1.46 1.71 1ckkA16 LYS 94 HG3 0.06 -0.29 0.01 -0.04 1.46 1.19 1ckkA16 LYS 94 HD2 0.09 0.05 -0.19 -0.04 1.69 1.60 1ckkA16 LYS 94 HD3 0.24 0.06 0.01 -0.04 1.68 1.95 1ckkA16 LYS 94 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1ckkA16 LYS 94 HE3 0.04 -0.11 -0.00 -0.04 2.99 2.88 1ckkA16 ASP 95 H 0.00 -0.22 -0.73 -0.55 8.40 6.91 1ckkA16 ASP 95 HA 0.01 0.21 0.79 -0.75 4.63 4.89 1ckkA16 ASP 95 HB2 0.02 0.02 -0.01 -0.04 2.71 2.70 1ckkA16 ASP 95 HB3 0.02 0.01 -0.01 -0.04 2.70 2.68 1ckkA16 GLY 96 H -0.01 -0.15 0.07 -0.55 8.43 7.80 1ckkA16 GLY 96 HA2 0.03 -0.07 0.37 -0.51 4.01 3.83 1ckkA16 GLY 96 HA3 0.02 0.21 0.60 -0.51 4.01 4.34 1ckkA16 ASN 97 H 0.04 -0.01 0.12 -0.55 8.53 8.14 1ckkA16 ASN 97 HA 0.05 0.24 0.63 -0.75 4.76 4.91 1ckkA16 ASN 97 HB2 0.07 0.04 0.03 -0.04 2.88 2.98 1ckkA16 ASN 97 HB3 0.04 0.03 -0.01 -0.04 2.79 2.82 1ckkA16 ASN 97 HD21 0.07 0.04 -0.06 -0.04 7.03 7.04 1ckkA16 ASN 97 HD22 0.11 -0.02 -0.07 -0.04 7.74 7.72 1ckkA16 GLY 98 H 0.09 -0.11 0.07 -0.55 8.43 7.94 1ckkA16 GLY 98 HA2 0.08 -0.01 0.22 -0.51 4.01 3.79 1ckkA16 GLY 98 HA3 0.04 0.26 0.91 -0.51 4.01 4.71 1ckkA16 TYR 99 H 0.11 -0.03 0.21 -0.55 8.29 8.03 1ckkA16 TYR 99 HA 0.08 0.32 0.64 -0.75 4.56 4.85 1ckkA16 TYR 99 HB2 0.04 -0.08 -0.44 -0.04 3.06 2.54 1ckkA16 TYR 99 HB3 0.02 -0.04 -0.12 -0.04 2.98 2.79 1ckkA16 TYR 99 HD2 0.04 -0.03 -0.13 -0.04 7.15 7.00 1ckkA16 TYR 99 HE2 0.05 -0.05 -0.16 -0.04 6.85 6.64 1ckkA16 ILE 100 H 0.24 0.39 0.29 -0.55 8.25 8.62 1ckkA16 ILE 100 HA -0.00 0.19 0.97 -0.75 4.18 4.58 1ckkA16 ILE 100 HB -0.02 -0.10 0.12 -0.04 1.89 1.86 1ckkA16 ILE 100 HG12 -0.21 0.14 -0.26 -0.04 1.49 1.12 1ckkA16 ILE 100 HG13 -0.32 -0.08 -0.48 -0.04 1.21 0.29 1ckkA16 ILE 100 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.66 1ckkA16 ILE 100 HD13 -0.40 0.02 -0.12 -0.04 0.88 0.33 1ckkA16 SER 101 H 0.02 0.20 0.22 -0.55 8.46 8.35 1ckkA16 SER 101 HA 0.01 0.28 0.93 -0.75 4.49 4.96 1ckkA16 SER 101 HB2 0.01 0.07 0.13 -0.04 3.95 4.12 1ckkA16 SER 101 HB3 0.01 -0.17 0.13 -0.04 3.93 3.85 1ckkA16 ALA 102 H 0.00 0.29 0.21 -0.55 8.40 8.36 1ckkA16 ALA 102 HA 0.01 0.08 0.34 -0.75 4.34 4.01 1ckkA16 ALA 102 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1ckkA16 ALA 103 H 0.01 -0.01 -0.54 -0.55 8.40 7.31 1ckkA16 ALA 103 HA 0.01 0.11 0.45 -0.75 4.34 4.16 1ckkA16 ALA 103 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1ckkA16 GLU 104 H 0.02 0.20 0.00 -0.55 8.60 8.29 1ckkA16 GLU 104 HA 0.08 0.06 0.50 -0.75 4.29 4.19 1ckkA16 GLU 104 HB2 0.03 -0.04 0.40 -0.04 2.09 2.43 1ckkA16 GLU 104 HB3 0.04 0.32 0.21 -0.04 1.99 2.53 1ckkA16 GLU 104 HG2 0.05 0.06 0.23 -0.04 2.34 2.63 1ckkA16 GLU 104 HG3 0.03 -0.05 0.17 -0.04 2.34 2.44 1ckkA16 LEU 105 H 0.05 0.29 -0.14 -0.55 8.37 8.03 1ckkA16 LEU 105 HA 0.21 0.05 0.41 -0.75 4.35 4.27 1ckkA16 LEU 105 HB2 0.03 -0.01 0.09 -0.04 1.64 1.71 1ckkA16 LEU 105 HB3 0.06 0.04 -0.04 -0.04 1.64 1.66 1ckkA16 LEU 105 HG 0.06 -0.00 0.01 -0.04 1.64 1.67 1ckkA16 LEU 105 HD13 -0.12 -0.01 -0.08 -0.04 0.93 0.68 1ckkA16 LEU 105 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 1ckkA16 ARG 106 H 0.06 0.40 -0.26 -0.55 8.46 8.11 1ckkA16 ARG 106 HA 0.05 -0.01 0.43 -0.75 4.34 4.06 1ckkA16 ARG 106 HB2 0.03 0.07 0.26 -0.04 1.90 2.22 1ckkA16 ARG 106 HB3 0.03 0.15 0.16 -0.04 1.80 2.10 1ckkA16 ARG 106 HG2 0.03 -0.05 0.13 -0.04 1.67 1.74 1ckkA16 ARG 106 HG3 0.02 0.06 0.13 -0.04 1.67 1.84 1ckkA16 ARG 106 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 1ckkA16 ARG 106 HD3 0.00 -0.06 0.05 -0.04 3.22 3.17 1ckkA16 HIS 107 H 0.15 0.37 -0.44 -0.55 8.41 7.95 1ckkA16 HIS 107 HA 0.00 -0.03 0.41 -0.75 4.63 4.26 1ckkA16 HIS 107 HB2 0.00 -0.07 0.25 -0.04 3.26 3.41 1ckkA16 HIS 107 HB3 0.01 0.12 0.30 -0.04 3.20 3.58 1ckkA16 HIS 107 HD2 -0.01 -0.05 0.08 -0.04 6.97 6.95 1ckkA16 HIS 107 HE1 -0.01 -0.03 0.05 -0.04 7.75 7.71 1ckkA16 VAL 108 H 0.09 0.33 0.05 -0.55 8.24 8.16 1ckkA16 VAL 108 HA -0.11 0.10 0.36 -0.75 4.13 3.72 1ckkA16 VAL 108 HB 0.12 0.02 0.19 -0.04 2.12 2.40 1ckkA16 VAL 108 HG13 -0.03 -0.03 -0.18 -0.04 0.97 0.69 1ckkA16 VAL 108 HG23 -0.19 -0.02 -0.14 -0.04 0.95 0.56 1ckkA16 MET 109 H 0.08 0.70 -0.30 -0.55 8.47 8.40 1ckkA16 MET 109 HA 0.04 -0.10 0.41 -0.75 4.52 4.11 1ckkA16 MET 109 HB2 0.06 0.08 0.29 -0.04 2.15 2.54 1ckkA16 MET 109 HB3 0.03 -0.05 0.29 -0.04 2.03 2.26 1ckkA16 MET 109 HG2 0.04 0.01 -0.06 -0.04 2.63 2.57 1ckkA16 MET 109 HG3 0.07 -0.06 -0.06 -0.04 2.56 2.46 1ckkA16 MET 109 HE3 0.05 -0.04 -0.17 -0.04 2.10 1.90 1ckkA16 THR 110 H 0.05 0.58 0.10 -0.55 8.28 8.46 1ckkA16 THR 110 HA 0.01 -0.03 0.20 -0.75 4.39 3.81 1ckkA16 THR 110 HB 0.06 0.14 0.08 -0.04 4.32 4.57 1ckkA16 THR 110 HG23 0.02 -0.02 -0.00 -0.04 1.22 1.17 1ckkA16 ASN 111 H 0.02 0.29 -0.89 -0.55 8.53 7.40 1ckkA16 ASN 111 HA -0.01 0.01 0.45 -0.75 4.76 4.46 1ckkA16 ASN 111 HB2 -0.06 0.06 0.11 -0.04 2.88 2.95 1ckkA16 ASN 111 HB3 -0.07 -0.15 -0.21 -0.04 2.79 2.31 1ckkA16 ASN 111 HD21 -0.39 -0.06 -0.02 -0.04 7.03 6.52 1ckkA16 ASN 111 HD22 -0.17 -0.17 0.01 -0.04 7.74 7.37 1ckkA16 LEU 112 H -0.02 0.62 -0.21 -0.55 8.37 8.22 1ckkA16 LEU 112 HA -0.08 0.08 0.85 -0.75 4.35 4.44 1ckkA16 LEU 112 HB2 -0.02 0.26 0.25 -0.04 1.64 2.09 1ckkA16 LEU 112 HB3 -0.05 -0.19 -0.00 -0.04 1.64 1.36 1ckkA16 LEU 112 HG -0.04 0.09 -0.13 -0.04 1.64 1.52 1ckkA16 LEU 112 HD13 0.00 -0.05 -0.07 -0.04 0.93 0.77 1ckkA16 LEU 112 HD23 -0.06 -0.03 0.03 -0.04 0.89 0.79 1ckkA16 GLY 113 H -0.03 0.68 0.09 -0.55 8.43 8.63 1ckkA16 GLY 113 HA2 -0.06 0.05 0.32 -0.51 4.01 3.82 1ckkA16 GLY 113 HA3 -0.07 -0.02 0.46 -0.51 4.01 3.87 1ckkA16 GLU 114 H -0.02 0.11 0.07 -0.55 8.60 8.21 1ckkA16 GLU 114 HA -0.01 0.21 0.80 -0.75 4.29 4.53 1ckkA16 GLU 114 HB2 -0.01 0.04 0.00 -0.04 2.09 2.08 1ckkA16 GLU 114 HB3 0.00 -0.02 -0.03 -0.04 1.99 1.91 1ckkA16 GLU 114 HG2 0.00 -0.08 0.05 -0.04 2.34 2.27 1ckkA16 GLU 114 HG3 -0.00 -0.10 0.16 -0.04 2.34 2.36 1ckkA16 LYS 115 H 0.00 0.06 0.14 -0.55 8.42 8.06 1ckkA16 LYS 115 HA 0.02 0.18 0.84 -0.75 4.32 4.61 1ckkA16 LYS 115 HB2 0.01 0.02 0.02 -0.04 1.87 1.88 1ckkA16 LYS 115 HB3 0.02 0.02 0.18 -0.04 1.79 1.96 1ckkA16 LYS 115 HG2 0.01 0.04 -0.08 -0.04 1.46 1.40 1ckkA16 LYS 115 HG3 0.01 0.07 -1.06 -0.04 1.46 0.43 1ckkA16 LYS 115 HD2 -0.00 -0.13 -0.02 -0.04 1.69 1.50 1ckkA16 LYS 115 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.59 1ckkA16 LYS 115 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1ckkA16 LYS 115 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 1ckkA16 LEU 116 H 0.01 -0.10 0.05 -0.55 8.37 7.78 1ckkA16 LEU 116 HA 0.01 -0.07 0.37 -0.75 4.35 3.90 1ckkA16 LEU 116 HB2 0.02 0.21 -0.66 -0.04 1.64 1.17 1ckkA16 LEU 116 HB3 0.01 -0.09 -0.05 -0.04 1.64 1.47 1ckkA16 LEU 116 HG 0.01 -0.05 -0.00 -0.04 1.64 1.56 1ckkA16 LEU 116 HD13 0.03 -0.01 -0.23 -0.04 0.93 0.67 1ckkA16 LEU 116 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.71 1ckkA16 THR 117 H 0.01 0.02 0.09 -0.55 8.28 7.85 1ckkA16 THR 117 HA 0.00 0.16 0.34 -0.75 4.39 4.14 1ckkA16 THR 117 HB 0.00 -0.25 0.17 -0.04 4.32 4.20 1ckkA16 THR 117 HG23 0.00 0.06 0.16 -0.04 1.22 1.40 1ckkA16 ASP 118 H 0.00 0.02 0.21 -0.55 8.40 8.09 1ckkA16 ASP 118 HA 0.00 0.33 0.90 -0.75 4.63 5.11 1ckkA16 ASP 118 HB2 0.00 0.06 0.07 -0.04 2.71 2.80 1ckkA16 ASP 118 HB3 0.00 0.08 0.01 -0.04 2.70 2.75 1ckkA16 GLU 119 H 0.00 0.01 0.19 -0.55 8.60 8.26 1ckkA16 GLU 119 HA 0.00 0.17 0.51 -0.75 4.29 4.22 1ckkA16 GLU 119 HB2 0.00 0.01 0.19 -0.04 2.09 2.25 1ckkA16 GLU 119 HB3 0.00 0.00 0.10 -0.04 1.99 2.05 1ckkA16 GLU 119 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 1ckkA16 GLU 119 HG3 0.00 0.03 0.08 -0.04 2.34 2.42 1ckkA16 GLU 120 H 0.00 0.04 -0.09 -0.55 8.60 8.01 1ckkA16 GLU 120 HA 0.00 0.14 0.39 -0.75 4.29 4.07 1ckkA16 GLU 120 HB2 0.01 0.11 -0.01 -0.04 2.09 2.15 1ckkA16 GLU 120 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 1ckkA16 GLU 120 HG2 0.01 -0.22 -0.13 -0.04 2.34 1.96 1ckkA16 GLU 120 HG3 0.01 0.20 -0.28 -0.04 2.34 2.23 1ckkA16 VAL 121 H 0.01 0.02 -0.64 -0.55 8.24 7.08 1ckkA16 VAL 121 HA 0.01 0.08 0.29 -0.75 4.13 3.76 1ckkA16 VAL 121 HB 0.01 0.01 0.02 -0.04 2.12 2.11 1ckkA16 VAL 121 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.84 1ckkA16 VAL 121 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 1ckkA16 ASP 122 H 0.00 0.32 -0.42 -0.55 8.40 7.76 1ckkA16 ASP 122 HA 0.00 0.02 0.50 -0.75 4.63 4.40 1ckkA16 ASP 122 HB2 0.00 0.12 0.26 -0.04 2.71 3.04 1ckkA16 ASP 122 HB3 0.00 -0.02 0.04 -0.04 2.70 2.68 1ckkA16 GLU 123 H 0.00 0.55 -0.03 -0.55 8.60 8.58 1ckkA16 GLU 123 HA 0.00 -0.00 0.42 -0.75 4.29 3.96 1ckkA16 GLU 123 HB2 0.00 0.17 0.18 -0.04 2.09 2.41 1ckkA16 GLU 123 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 1ckkA16 GLU 123 HG2 0.00 0.01 0.00 -0.04 2.34 2.31 1ckkA16 GLU 123 HG3 0.00 -0.02 0.08 -0.04 2.34 2.36 1ckkA16 MET 124 H 0.00 0.54 -0.41 -0.55 8.47 8.05 1ckkA16 MET 124 HA 0.00 0.01 0.30 -0.75 4.52 4.08 1ckkA16 MET 124 HB2 0.00 0.06 0.04 -0.04 2.15 2.21 1ckkA16 MET 124 HB3 -0.00 0.06 0.12 -0.04 2.03 2.17 1ckkA16 MET 124 HG2 -0.01 0.01 -0.16 -0.04 2.63 2.43 1ckkA16 MET 124 HG3 0.00 -0.04 -0.06 -0.04 2.56 2.42 1ckkA16 MET 124 HE3 -0.00 0.00 -0.09 -0.04 2.10 1.96 1ckkA16 ILE 125 H -0.00 0.38 -0.28 -0.55 8.25 7.80 1ckkA16 ILE 125 HA -0.01 0.06 0.38 -0.75 4.18 3.86 1ckkA16 ILE 125 HB 0.00 0.06 0.20 -0.04 1.89 2.11 1ckkA16 ILE 125 HG12 -0.01 0.18 0.11 -0.04 1.49 1.73 1ckkA16 ILE 125 HG13 -0.00 -0.12 0.07 -0.04 1.21 1.11 1ckkA16 ILE 125 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.70 1ckkA16 ILE 125 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.70 1ckkA16 ARG 126 H 0.01 0.55 0.02 -0.55 8.46 8.49 1ckkA16 ARG 126 HA 0.01 -0.11 0.42 -0.75 4.34 3.91 1ckkA16 ARG 126 HB2 0.01 0.07 0.21 -0.04 1.90 2.15 1ckkA16 ARG 126 HB3 0.01 0.05 0.02 -0.04 1.80 1.83 1ckkA16 ARG 126 HG2 0.01 -0.08 0.06 -0.04 1.67 1.62 1ckkA16 ARG 126 HG3 0.01 -0.04 0.11 -0.04 1.67 1.71 1ckkA16 ARG 126 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1ckkA16 ARG 126 HD3 0.00 0.00 -0.07 -0.04 3.22 3.11 1ckkA16 GLU 127 H 0.01 0.40 -0.04 -0.55 8.60 8.43 1ckkA16 GLU 127 HA 0.01 -0.04 0.27 -0.75 4.29 3.77 1ckkA16 GLU 127 HB2 0.00 -0.03 0.14 -0.04 2.09 2.17 1ckkA16 GLU 127 HB3 0.00 0.08 0.01 -0.04 1.99 2.04 1ckkA16 GLU 127 HG2 0.00 -0.06 -0.04 -0.04 2.34 2.19 1ckkA16 GLU 127 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31 1ckkA16 ALA 128 H 0.01 0.16 -1.08 -0.55 8.40 6.94 1ckkA16 ALA 128 HA 0.00 0.06 0.62 -0.75 4.34 4.28 1ckkA16 ALA 128 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1ckkA16 ASP 129 H 0.02 0.58 0.21 -0.55 8.40 8.67 1ckkA16 ASP 129 HA 0.05 -0.11 0.47 -0.75 4.63 4.28 1ckkA16 ASP 129 HB2 0.03 0.23 0.39 -0.04 2.71 3.31 1ckkA16 ASP 129 HB3 0.04 -0.40 0.30 -0.04 2.70 2.60 1ckkA16 ILE 130 H 0.03 0.17 0.39 -0.55 8.25 8.29 1ckkA16 ILE 130 HA 0.01 0.14 0.33 -0.75 4.18 3.91 1ckkA16 ILE 130 HB 0.02 -0.15 0.20 -0.04 1.89 1.92 1ckkA16 ILE 130 HG12 0.01 -0.04 0.05 -0.04 1.49 1.47 1ckkA16 ILE 130 HG13 0.01 0.08 0.09 -0.04 1.21 1.34 1ckkA16 ILE 130 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.81 1ckkA16 ILE 130 HD13 0.01 0.08 0.16 -0.04 0.88 1.09 1ckkA16 ASP 131 H 0.04 -0.09 -0.32 -0.55 8.40 7.48 1ckkA16 ASP 131 HA 0.02 0.19 0.64 -0.75 4.63 4.73 1ckkA16 ASP 131 HB2 0.04 0.06 -0.01 -0.04 2.71 2.76 1ckkA16 ASP 131 HB3 0.04 -0.03 -0.01 -0.04 2.70 2.65 1ckkA16 GLY 132 H 0.03 -0.02 -0.33 -0.55 8.43 7.57 1ckkA16 GLY 132 HA2 0.02 -0.08 0.42 -0.51 4.01 3.86 1ckkA16 GLY 132 HA3 0.02 0.13 0.39 -0.51 4.01 4.04 1ckkA16 ASP 133 H 0.04 0.02 0.14 -0.55 8.40 8.05 1ckkA16 ASP 133 HA 0.01 0.31 0.84 -0.75 4.63 5.03 1ckkA16 ASP 133 HB2 -0.00 0.02 0.06 -0.04 2.71 2.75 1ckkA16 ASP 133 HB3 0.04 0.08 -0.15 -0.04 2.70 2.63 1ckkA16 GLY 134 H 0.01 0.02 0.08 -0.55 8.43 8.00 1ckkA16 GLY 134 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 1ckkA16 GLY 134 HA3 -0.02 0.18 0.63 -0.51 4.01 4.29 1ckkA16 GLN 135 H 0.03 0.02 -0.05 -0.55 8.47 7.93 1ckkA16 GLN 135 HA 0.04 0.16 0.59 -0.75 4.36 4.39 1ckkA16 GLN 135 HB2 0.09 -0.08 0.01 -0.04 2.15 2.13 1ckkA16 GLN 135 HB3 -0.07 0.18 -0.23 -0.04 2.02 1.86 1ckkA16 GLN 135 HG2 -0.04 -0.16 -0.42 -0.04 2.40 1.73 1ckkA16 GLN 135 HG3 -0.00 -0.01 -0.31 -0.04 2.39 2.02 1ckkA16 GLN 135 HE21 -0.75 0.02 -0.10 -0.04 6.97 6.10 1ckkA16 GLN 135 HE22 -2.07 -0.02 -0.12 -0.04 7.69 5.43 1ckkA16 VAL 136 H 0.16 0.37 0.34 -0.55 8.24 8.56 1ckkA16 VAL 136 HA 0.16 0.14 0.94 -0.75 4.13 4.61 1ckkA16 VAL 136 HB 0.06 -0.00 0.06 -0.04 2.12 2.20 1ckkA16 VAL 136 HG13 0.16 0.06 0.01 -0.04 0.97 1.16 1ckkA16 VAL 136 HG23 0.04 0.03 -0.14 -0.04 0.95 0.85 1ckkA16 ASN 137 H 0.14 0.07 0.13 -0.55 8.53 8.32 1ckkA16 ASN 137 HA -0.11 0.31 0.77 -0.75 4.76 4.99 1ckkA16 ASN 137 HB2 -0.03 0.02 -0.04 -0.04 2.88 2.79 1ckkA16 ASN 137 HB3 -0.01 -0.18 0.04 -0.04 2.79 2.61 1ckkA16 ASN 137 HD21 -1.57 0.13 0.09 -0.04 7.03 5.64 1ckkA16 ASN 137 HD22 -2.04 -0.07 -0.10 -0.04 7.74 5.49 1ckkA16 TYR 138 H 0.11 0.21 0.09 -0.55 8.29 8.15 1ckkA16 TYR 138 HA -0.13 0.18 0.42 -0.75 4.56 4.27 1ckkA16 TYR 138 HB2 -0.37 0.07 0.07 -0.04 3.06 2.79 1ckkA16 TYR 138 HB3 -0.16 -0.11 0.19 -0.04 2.98 2.85 1ckkA16 TYR 138 HD2 -0.30 -0.00 -0.02 -0.04 7.15 6.79 1ckkA16 TYR 138 HE2 -0.11 0.02 -0.10 -0.04 6.85 6.62 1ckkA16 GLU 139 H -0.04 0.14 0.06 -0.55 8.60 8.22 1ckkA16 GLU 139 HA -0.26 0.10 0.34 -0.75 4.29 3.71 1ckkA16 GLU 139 HB2 -0.08 0.02 0.16 -0.04 2.09 2.14 1ckkA16 GLU 139 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.94 1ckkA16 GLU 139 HG2 -0.06 0.06 0.02 -0.04 2.34 2.31 1ckkA16 GLU 139 HG3 -0.09 -0.01 0.04 -0.04 2.34 2.24 1ckkA16 GLU 140 H 0.06 -0.01 -0.44 -0.55 8.60 7.66 1ckkA16 GLU 140 HA 0.04 0.06 0.36 -0.75 4.29 3.99 1ckkA16 GLU 140 HB2 0.10 -0.13 0.07 -0.04 2.09 2.09 1ckkA16 GLU 140 HB3 0.14 0.10 0.03 -0.04 1.99 2.23 1ckkA16 GLU 140 HG2 0.06 0.17 0.06 -0.04 2.34 2.58 1ckkA16 GLU 140 HG3 0.05 0.02 0.09 -0.04 2.34 2.46 1ckkA16 PHE 141 H 0.35 0.31 -0.18 -0.55 8.34 8.27 1ckkA16 PHE 141 HA 0.09 0.01 0.27 -0.75 4.62 4.23 1ckkA16 PHE 141 HB2 0.34 0.04 0.13 -0.04 3.15 3.62 1ckkA16 PHE 141 HB3 0.43 0.09 0.08 -0.04 3.06 3.61 1ckkA16 PHE 141 HD2 0.17 -0.03 -0.11 -0.04 7.28 7.27 1ckkA16 PHE 141 HE2 0.03 0.10 -0.00 -0.04 7.38 7.46 1ckkA16 PHE 141 HZ 0.51 -0.03 -0.14 -0.04 7.32 7.62 1ckkA16 VAL 142 H 0.10 0.27 -0.94 -0.55 8.24 7.12 1ckkA16 VAL 142 HA -0.03 0.10 0.71 -0.75 4.13 4.16 1ckkA16 VAL 142 HB -0.12 0.07 0.23 -0.04 2.12 2.26 1ckkA16 VAL 142 HG13 -0.08 0.00 -0.10 -0.04 0.97 0.75 1ckkA16 VAL 142 HG23 -0.05 -0.04 -0.19 -0.04 0.95 0.63 1ckkA16 GLN 143 H -0.05 0.46 0.23 -0.55 8.47 8.56 1ckkA16 GLN 143 HA -0.04 0.05 0.28 -0.75 4.36 3.90 1ckkA16 GLN 143 HB2 -0.04 -0.03 0.13 -0.04 2.15 2.17 1ckkA16 GLN 143 HB3 -0.02 -0.03 0.13 -0.04 2.02 2.06 1ckkA16 GLN 143 HG2 -0.02 0.05 -0.24 -0.04 2.40 2.15 1ckkA16 GLN 143 HG3 -0.02 -0.00 0.01 -0.04 2.39 2.33 1ckkA16 GLN 143 HE21 -0.01 0.06 -0.14 -0.04 6.97 6.84 1ckkA16 GLN 143 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 1ckkA16 MET 144 H -0.02 0.38 -0.15 -0.55 8.47 8.12 1ckkA16 MET 144 HA -0.03 0.03 0.41 -0.75 4.52 4.18 1ckkA16 MET 144 HB2 -0.01 -0.08 0.11 -0.04 2.15 2.13 1ckkA16 MET 144 HB3 -0.02 0.24 0.02 -0.04 2.03 2.22 1ckkA16 MET 144 HG2 -0.02 -0.04 -0.01 -0.04 2.63 2.52 1ckkA16 MET 144 HG3 -0.05 0.03 -0.17 -0.04 2.56 2.32 1ckkA16 MET 144 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.06 1ckkA16 MET 145 H -0.09 0.41 -0.75 -0.55 8.47 7.50 1ckkA16 MET 145 HA -0.12 0.08 0.78 -0.75 4.52 4.51 1ckkA16 MET 145 HB2 -0.40 -0.02 0.09 -0.04 2.15 1.77 1ckkA16 MET 145 HB3 -0.20 0.09 0.33 -0.04 2.03 2.20 1ckkA16 MET 145 HG2 -0.26 -0.07 0.04 -0.04 2.63 2.29 1ckkA16 MET 145 HG3 -0.10 -0.05 -0.22 -0.04 2.56 2.16 1ckkA16 MET 145 HE3 -0.10 -0.02 -0.00 -0.04 2.10 1.94 1ckkA16 THR 146 H -0.06 0.71 0.07 -0.55 8.28 8.45 1ckkA16 THR 146 HA -0.03 0.15 0.77 -0.75 4.39 4.53 1ckkA16 THR 146 HB -0.02 0.07 -0.10 -0.04 4.32 4.22 1ckkA16 THR 146 HG23 -0.03 -0.01 0.10 -0.04 1.22 1.25 1ckkA16 ALA 147 H -0.02 0.21 -0.07 -0.55 8.40 7.97 1ckkA16 ALA 147 HA -0.02 0.06 0.47 -0.75 4.34 4.09 1ckkA16 ALA 147 HB3 -0.02 0.03 0.17 -0.04 1.41 1.54 1ckkA16 LYS 148 H -0.02 0.60 -0.41 -0.55 8.42 8.04 1ckkA16 LYS 148 HA -0.01 0.14 0.36 -0.75 4.32 4.05 1ckkA16 LYS 148 HB2 -0.01 -0.00 -0.07 -0.04 1.87 1.75 1ckkA16 LYS 148 HB3 -0.01 0.01 0.05 -0.04 1.79 1.80 1ckkA16 LYS 148 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1ckkA16 LYS 148 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.43 1ckkA16 LYS 148 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1ckkA16 LYS 148 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1ckkA16 LYS 148 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1ckkA16 LYS 148 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94