============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 3 1.000 -1.656 18.474 20.775 -99.200 -91.000 PHE 12 1.000 8.740 19.561 12.767 -99.200 -91.000 TYR 32 0.840 -2.147 25.664 0.223 -99.200 -91.000 PHE 34 1.000 -1.115 23.941 5.607 -99.200 -91.000 HIS 36 0.900 4.577 31.622 9.544 -99.200 -91.000 TYR 54 0.840 13.319 31.359 30.563 -99.200 -91.000 HIS 90 0.900 -7.979 20.696 15.504 -99.200 -91.000 PHE 92 1.000 -1.168 24.137 14.824 -99.200 -91.000 PHE 97 1.000 10.992 22.896 17.388 -99.200 -91.000 PHE 107 1.000 6.694 19.550 17.541 -99.200 -91.000 PHE 116 1.000 4.887 18.071 3.715 -99.200 -91.000 PHE 119 1.000 17.041 22.017 3.461 -99.200 -91.000 PHE 120 1.000 11.145 27.218 1.469 -99.200 -91.000 PHE 152 1.000 24.978 32.788 5.975 -99.200 -91.000 PHE 155 1.000 21.239 25.836 7.402 -99.200 -91.000 TYR 165 0.840 15.898 11.743 13.241 -99.200 -91.000 PHE 166 1.000 12.739 15.316 11.314 -99.200 -91.000 TYR 185 0.840 2.484 30.423 -2.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ukyA1 PRO 9 HA -0.03 -0.07 -0.21 -0.51 4.44 3.62 1ukyA1 PRO 9 HB2 0.02 0.07 -0.10 -0.04 2.28 2.23 1ukyA1 PRO 9 HB3 0.03 -0.08 -0.37 -0.04 2.02 1.56 1ukyA1 PRO 9 HG2 0.04 -0.10 0.02 -0.04 2.03 1.94 1ukyA1 PRO 9 HG3 0.03 0.14 0.02 -0.04 2.03 2.18 1ukyA1 PRO 9 HD2 0.00 -0.09 0.02 -0.04 3.68 3.58 1ukyA1 PRO 9 HD3 0.01 -0.07 0.04 -0.04 3.65 3.58 1ukyA1 ALA 10 H -0.13 0.35 0.22 -0.55 8.40 8.31 1ukyA1 ALA 10 HA -0.28 0.02 0.65 -0.75 4.34 3.99 1ukyA1 ALA 10 HB3 -0.49 -0.04 0.18 -0.04 1.41 1.02 1ukyA1 PHE 11 H 0.04 0.57 -0.08 -0.55 8.34 8.31 1ukyA1 PHE 11 HA 0.00 0.10 0.82 -0.75 4.62 4.79 1ukyA1 PHE 11 HB2 0.01 0.01 -0.10 -0.04 3.15 3.03 1ukyA1 PHE 11 HB3 0.03 -0.02 0.05 -0.04 3.06 3.07 1ukyA1 PHE 11 HD2 -0.02 0.02 -0.12 -0.04 7.28 7.12 1ukyA1 PHE 11 HE2 -0.03 -0.05 -0.08 -0.04 7.38 7.18 1ukyA1 PHE 11 HZ -0.02 -0.05 -0.10 -0.04 7.32 7.11 1ukyA1 SER 12 H 0.15 0.07 0.16 -0.55 8.46 8.29 1ukyA1 SER 12 HA 0.07 0.20 0.75 -0.75 4.49 4.76 1ukyA1 SER 12 HB2 0.05 0.07 0.14 -0.04 3.95 4.16 1ukyA1 SER 12 HB3 0.06 -0.17 0.13 -0.04 3.93 3.91 1ukyA1 PRO 13 HA 0.07 0.39 0.51 -0.51 4.44 4.90 1ukyA1 PRO 13 HB2 0.05 0.01 -0.01 -0.04 2.28 2.28 1ukyA1 PRO 13 HB3 0.06 0.15 0.14 -0.04 2.02 2.32 1ukyA1 PRO 13 HG2 0.05 -0.04 0.10 -0.04 2.03 2.09 1ukyA1 PRO 13 HG3 0.06 0.06 0.10 -0.04 2.03 2.21 1ukyA1 PRO 13 HD2 0.06 0.07 0.31 -0.04 3.68 4.08 1ukyA1 PRO 13 HD3 0.08 0.13 0.15 -0.04 3.65 3.97 1ukyA1 ASP 14 H 0.04 -0.03 -0.38 -0.55 8.40 7.48 1ukyA1 ASP 14 HA 0.01 0.06 0.41 -0.75 4.63 4.36 1ukyA1 ASP 14 HB2 0.00 -0.05 0.06 -0.04 2.71 2.69 1ukyA1 ASP 14 HB3 0.00 0.04 0.03 -0.04 2.70 2.73 1ukyA1 GLN 15 H 0.02 -0.05 -0.04 -0.55 8.47 7.86 1ukyA1 GLN 15 HA -0.18 -0.03 0.33 -0.75 4.36 3.72 1ukyA1 GLN 15 HB2 0.12 0.17 0.21 -0.04 2.15 2.61 1ukyA1 GLN 15 HB3 0.14 0.06 0.04 -0.04 2.02 2.22 1ukyA1 GLN 15 HG2 0.24 0.05 0.07 -0.04 2.40 2.72 1ukyA1 GLN 15 HG3 0.04 -0.01 0.10 -0.04 2.39 2.47 1ukyA1 GLN 15 HE21 0.05 0.00 0.10 -0.04 6.97 7.08 1ukyA1 GLN 15 HE22 0.03 0.00 0.10 -0.04 7.69 7.78 1ukyA1 VAL 16 H 0.06 0.35 -0.28 -0.55 8.24 7.82 1ukyA1 VAL 16 HA 0.15 0.39 0.93 -0.75 4.13 4.84 1ukyA1 VAL 16 HB -0.14 -0.04 -0.05 -0.04 2.12 1.85 1ukyA1 VAL 16 HG13 -0.04 -0.04 -0.27 -0.04 0.97 0.59 1ukyA1 VAL 16 HG23 -0.45 -0.03 -0.25 -0.04 0.95 0.18 1ukyA1 SER 17 H 0.12 0.63 0.38 -0.55 8.46 9.04 1ukyA1 SER 17 HA 0.05 0.15 0.88 -0.75 4.49 4.82 1ukyA1 SER 17 HB2 0.11 -0.16 0.22 -0.04 3.95 4.08 1ukyA1 SER 17 HB3 0.07 -0.06 0.07 -0.04 3.93 3.97 1ukyA1 VAL 18 H -0.03 0.22 0.20 -0.55 8.24 8.07 1ukyA1 VAL 18 HA -0.00 0.22 0.93 -0.75 4.13 4.52 1ukyA1 VAL 18 HB -0.09 0.05 -0.01 -0.04 2.12 2.03 1ukyA1 VAL 18 HG13 -0.46 -0.04 -0.25 -0.04 0.97 0.18 1ukyA1 VAL 18 HG23 0.16 0.00 -0.31 -0.04 0.95 0.77 1ukyA1 ILE 19 H -0.25 0.62 0.34 -0.55 8.25 8.41 1ukyA1 ILE 19 HA -0.65 0.29 1.12 -0.75 4.18 4.18 1ukyA1 ILE 19 HB -0.52 -0.06 0.17 -0.04 1.89 1.44 1ukyA1 ILE 19 HG12 -1.32 0.05 -0.04 -0.04 1.49 0.14 1ukyA1 ILE 19 HG13 -0.46 -0.05 -0.28 -0.04 1.21 0.37 1ukyA1 ILE 19 HG23 -0.73 0.02 -0.21 -0.04 0.93 -0.04 1ukyA1 ILE 19 HD13 -0.55 -0.00 -0.11 -0.04 0.88 0.17 1ukyA1 PHE 20 H -0.47 0.38 0.26 -0.55 8.34 7.96 1ukyA1 PHE 20 HA -0.13 0.16 0.86 -0.75 4.62 4.76 1ukyA1 PHE 20 HB2 -0.25 -0.07 0.18 -0.04 3.15 2.96 1ukyA1 PHE 20 HB3 -0.12 0.07 0.08 -0.04 3.06 3.05 1ukyA1 PHE 20 HD2 -0.38 0.01 -0.00 -0.04 7.28 6.86 1ukyA1 PHE 20 HE2 -0.54 -0.01 -0.06 -0.04 7.38 6.72 1ukyA1 PHE 20 HZ -0.35 0.04 -0.06 -0.04 7.32 6.92 1ukyA1 VAL 21 H 0.11 0.67 0.33 -0.55 8.24 8.80 1ukyA1 VAL 21 HA 0.02 0.27 1.02 -0.75 4.13 4.68 1ukyA1 VAL 21 HB 0.09 -0.15 0.08 -0.04 2.12 2.10 1ukyA1 VAL 21 HG13 0.24 -0.01 -0.08 -0.04 0.97 1.07 1ukyA1 VAL 21 HG23 -0.06 0.03 -0.20 -0.04 0.95 0.69 1ukyA1 LEU 22 H 0.12 0.79 0.31 -0.55 8.37 9.04 1ukyA1 LEU 22 HA 0.16 0.09 0.91 -0.75 4.35 4.75 1ukyA1 LEU 22 HB2 0.32 0.05 -0.06 -0.04 1.64 1.90 1ukyA1 LEU 22 HB3 0.33 -0.06 0.01 -0.04 1.64 1.87 1ukyA1 LEU 22 HG 0.09 -0.02 -0.48 -0.04 1.64 1.19 1ukyA1 LEU 22 HD13 0.05 0.01 -0.16 -0.04 0.93 0.79 1ukyA1 LEU 22 HD23 0.03 0.00 -0.33 -0.04 0.89 0.55 1ukyA1 GLY 23 H 0.26 0.20 0.12 -0.55 8.43 8.46 1ukyA1 GLY 23 HA2 0.06 0.05 0.32 -0.51 4.01 3.93 1ukyA1 GLY 23 HA3 -0.03 0.14 0.66 -0.51 4.01 4.27 1ukyA1 GLY 24 H -0.45 0.16 0.13 -0.55 8.43 7.73 1ukyA1 GLY 24 HA2 -1.33 0.11 0.41 -0.51 4.01 2.69 1ukyA1 GLY 24 HA3 -0.96 0.06 0.32 -0.51 4.01 2.92 1ukyA1 PRO 25 HA -0.08 -0.03 0.36 -0.51 4.44 4.19 1ukyA1 PRO 25 HB2 -0.12 0.05 -0.00 -0.04 2.28 2.17 1ukyA1 PRO 25 HB3 -0.08 0.05 0.08 -0.04 2.02 2.03 1ukyA1 PRO 25 HG2 -0.01 0.02 0.04 -0.04 2.03 2.05 1ukyA1 PRO 25 HG3 -0.10 0.07 -0.08 -0.04 2.03 1.88 1ukyA1 PRO 25 HD2 -0.09 0.08 0.19 -0.04 3.68 3.82 1ukyA1 PRO 25 HD3 -0.11 0.19 0.17 -0.04 3.65 3.86 1ukyA1 GLY 26 H -0.06 0.04 0.18 -0.55 8.43 8.05 1ukyA1 GLY 26 HA2 -0.05 -0.03 0.29 -0.51 4.01 3.72 1ukyA1 GLY 26 HA3 -0.01 0.21 0.46 -0.51 4.01 4.16 1ukyA1 ALA 27 H -0.10 0.26 -0.13 -0.55 8.40 7.88 1ukyA1 ALA 27 HA -0.08 0.14 0.32 -0.75 4.34 3.96 1ukyA1 ALA 27 HB3 -0.11 -0.01 -0.03 -0.04 1.41 1.22 1ukyA1 GLY 28 H -0.15 -0.13 -0.19 -0.55 8.43 7.41 1ukyA1 GLY 28 HA2 -0.18 -0.00 0.13 -0.51 4.01 3.44 1ukyA1 GLY 28 HA3 -0.33 0.33 0.61 -0.51 4.01 4.11 1ukyA1 LYS 29 H -0.18 0.02 -0.03 -0.55 8.42 7.67 1ukyA1 LYS 29 HA -0.22 0.18 0.19 -0.75 4.32 3.71 1ukyA1 LYS 29 HB2 -0.01 -0.13 0.08 -0.04 1.87 1.77 1ukyA1 LYS 29 HB3 0.06 0.09 -0.04 -0.04 1.79 1.85 1ukyA1 LYS 29 HG2 0.21 0.15 -0.22 -0.04 1.46 1.56 1ukyA1 LYS 29 HG3 -0.05 -0.14 -0.11 -0.04 1.46 1.12 1ukyA1 LYS 29 HD2 0.11 0.15 -0.18 -0.04 1.69 1.73 1ukyA1 LYS 29 HD3 0.07 0.04 -0.39 -0.04 1.68 1.36 1ukyA1 LYS 29 HE2 0.02 -0.11 -0.05 -0.04 2.99 2.81 1ukyA1 LYS 29 HE3 0.03 0.02 -0.02 -0.04 2.99 2.99 1ukyA1 GLY 30 H -0.06 0.02 -0.07 -0.55 8.43 7.78 1ukyA1 GLY 30 HA2 0.05 0.09 0.24 -0.51 4.01 3.88 1ukyA1 GLY 30 HA3 0.01 0.05 0.24 -0.51 4.01 3.80 1ukyA1 THR 31 H -0.10 -0.04 -0.37 -0.55 8.28 7.22 1ukyA1 THR 31 HA -0.06 0.08 0.37 -0.75 4.39 4.03 1ukyA1 THR 31 HB -0.14 0.12 0.06 -0.04 4.32 4.32 1ukyA1 THR 31 HG23 -0.08 0.01 -0.07 -0.04 1.22 1.04 1ukyA1 GLN 32 H -0.19 0.53 -0.11 -0.55 8.47 8.16 1ukyA1 GLN 32 HA -0.02 0.03 0.38 -0.75 4.36 4.00 1ukyA1 GLN 32 HB2 -0.14 0.06 0.08 -0.04 2.15 2.10 1ukyA1 GLN 32 HB3 0.19 -0.01 -0.03 -0.04 2.02 2.13 1ukyA1 GLN 32 HG2 -0.29 0.08 0.02 -0.04 2.40 2.17 1ukyA1 GLN 32 HG3 -0.18 0.01 -0.09 -0.04 2.39 2.09 1ukyA1 GLN 32 HE21 0.05 0.11 0.03 -0.04 6.97 7.11 1ukyA1 GLN 32 HE22 -0.06 -0.03 -0.02 -0.04 7.69 7.54 1ukyA1 CYS 33 H -0.13 0.50 -0.14 -0.55 8.50 8.18 1ukyA1 CYS 33 HA -0.11 0.04 0.33 -0.75 4.58 4.09 1ukyA1 CYS 33 HB2 -0.54 0.06 0.08 -0.04 2.97 2.52 1ukyA1 CYS 33 HB3 -1.20 -0.01 -0.06 -0.04 2.97 1.66 1ukyA1 GLU 34 H -0.11 0.44 -0.16 -0.55 8.60 8.23 1ukyA1 GLU 34 HA 0.03 0.06 0.46 -0.75 4.29 4.09 1ukyA1 GLU 34 HB2 -0.03 0.11 0.13 -0.04 2.09 2.26 1ukyA1 GLU 34 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.96 1ukyA1 GLU 34 HG2 0.09 -0.00 0.02 -0.04 2.34 2.41 1ukyA1 GLU 34 HG3 0.05 -0.05 -0.01 -0.04 2.34 2.28 1ukyA1 LYS 35 H -0.08 0.33 -0.26 -0.55 8.42 7.86 1ukyA1 LYS 35 HA -0.12 0.06 0.56 -0.75 4.32 4.07 1ukyA1 LYS 35 HB2 -0.30 0.11 0.17 -0.04 1.87 1.80 1ukyA1 LYS 35 HB3 -0.83 -0.04 -0.00 -0.04 1.79 0.87 1ukyA1 LYS 35 HG2 -0.25 -0.02 0.01 -0.04 1.46 1.16 1ukyA1 LYS 35 HG3 -0.17 0.09 0.04 -0.04 1.46 1.39 1ukyA1 LYS 35 HD2 -0.18 -0.08 -0.06 -0.04 1.69 1.33 1ukyA1 LYS 35 HD3 -0.24 -0.00 -0.05 -0.04 1.68 1.34 1ukyA1 LYS 35 HE2 -0.25 -0.09 -0.12 -0.04 2.99 2.50 1ukyA1 LYS 35 HE3 -1.30 0.03 -0.03 -0.04 2.99 1.65 1ukyA1 LEU 36 H 0.11 0.60 0.02 -0.55 8.37 8.55 1ukyA1 LEU 36 HA 0.48 -0.02 0.32 -0.75 4.35 4.38 1ukyA1 LEU 36 HB2 0.11 0.07 0.10 -0.04 1.64 1.89 1ukyA1 LEU 36 HB3 0.25 -0.03 -0.08 -0.04 1.64 1.73 1ukyA1 LEU 36 HG 0.32 0.08 0.01 -0.04 1.64 2.01 1ukyA1 LEU 36 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.69 1ukyA1 LEU 36 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 1ukyA1 VAL 37 H 0.10 0.46 -0.28 -0.55 8.24 7.97 1ukyA1 VAL 37 HA 0.20 0.10 0.26 -0.75 4.13 3.93 1ukyA1 VAL 37 HB 0.10 0.04 0.14 -0.04 2.12 2.36 1ukyA1 VAL 37 HG13 0.16 0.04 -0.05 -0.04 0.97 1.08 1ukyA1 VAL 37 HG23 0.08 -0.01 0.01 -0.04 0.95 0.99 1ukyA1 LYS 38 H 0.09 0.44 -0.51 -0.55 8.42 7.89 1ukyA1 LYS 38 HA 0.03 0.06 0.53 -0.75 4.32 4.18 1ukyA1 LYS 38 HB2 0.02 0.16 0.20 -0.04 1.87 2.21 1ukyA1 LYS 38 HB3 0.01 -0.09 0.07 -0.04 1.79 1.74 1ukyA1 LYS 38 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1ukyA1 LYS 38 HG3 0.02 0.09 0.04 -0.04 1.46 1.57 1ukyA1 LYS 38 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 1ukyA1 LYS 38 HD3 -0.05 -0.03 0.09 -0.04 1.68 1.65 1ukyA1 LYS 38 HE2 -0.03 -0.07 0.00 -0.04 2.99 2.85 1ukyA1 LYS 38 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1ukyA1 ASP 39 H 0.18 0.28 -0.03 -0.55 8.40 8.29 1ukyA1 ASP 39 HA -0.07 0.13 0.68 -0.75 4.63 4.61 1ukyA1 ASP 39 HB2 0.27 0.03 0.08 -0.04 2.71 3.05 1ukyA1 ASP 39 HB3 -0.25 -0.05 0.04 -0.04 2.70 2.40 1ukyA1 TYR 40 H 0.21 0.45 0.00 -0.55 8.29 8.40 1ukyA1 TYR 40 HA -0.11 0.20 0.97 -0.75 4.56 4.87 1ukyA1 TYR 40 HB2 0.15 0.03 -0.07 -0.04 3.06 3.13 1ukyA1 TYR 40 HB3 -0.56 -0.09 0.02 -0.04 2.98 2.31 1ukyA1 TYR 40 HD2 0.06 0.08 -0.02 -0.04 7.15 7.23 1ukyA1 TYR 40 HE2 0.08 -0.02 -0.08 -0.04 6.85 6.78 1ukyA1 SER 41 H -0.30 0.12 0.07 -0.55 8.46 7.81 1ukyA1 SER 41 HA -0.09 0.20 0.35 -0.75 4.49 4.20 1ukyA1 SER 41 HB2 -0.12 0.03 0.17 -0.04 3.95 3.98 1ukyA1 SER 41 HB3 -0.14 -0.00 0.08 -0.04 3.93 3.83 1ukyA1 PHE 42 H -0.07 0.08 -0.63 -0.55 8.34 7.17 1ukyA1 PHE 42 HA -0.10 0.16 0.28 -0.75 4.62 4.21 1ukyA1 PHE 42 HB2 0.02 -0.03 -0.25 -0.04 3.15 2.86 1ukyA1 PHE 42 HB3 -0.02 -0.02 -0.27 -0.04 3.06 2.71 1ukyA1 PHE 42 HD2 -0.03 0.01 -0.29 -0.04 7.28 6.92 1ukyA1 PHE 42 HE2 -0.25 0.03 -0.13 -0.04 7.38 6.99 1ukyA1 PHE 42 HZ -0.05 0.06 -0.11 -0.04 7.32 7.18 1ukyA1 VAL 43 H -0.02 0.59 0.43 -0.55 8.24 8.68 1ukyA1 VAL 43 HA 0.08 0.13 0.72 -0.75 4.13 4.31 1ukyA1 VAL 43 HB -0.19 0.04 0.13 -0.04 2.12 2.07 1ukyA1 VAL 43 HG13 0.15 -0.02 -0.19 -0.04 0.97 0.86 1ukyA1 VAL 43 HG23 -0.08 0.03 -0.03 -0.04 0.95 0.83 1ukyA1 HIS 44 H 0.19 0.22 0.13 -0.55 8.41 8.40 1ukyA1 HIS 44 HA 0.08 0.26 0.91 -0.75 4.63 5.12 1ukyA1 HIS 44 HB2 0.07 0.07 -0.08 -0.04 3.26 3.28 1ukyA1 HIS 44 HB3 0.06 0.02 0.11 -0.04 3.20 3.34 1ukyA1 HIS 44 HD2 0.04 0.23 -0.08 -0.04 6.97 7.12 1ukyA1 HIS 44 HE1 0.01 -0.06 -0.08 -0.04 7.75 7.57 1ukyA1 LEU 45 H 0.16 0.70 0.35 -0.55 8.37 9.03 1ukyA1 LEU 45 HA -0.10 0.15 0.80 -0.75 4.35 4.44 1ukyA1 LEU 45 HB2 0.07 0.05 0.09 -0.04 1.64 1.81 1ukyA1 LEU 45 HB3 -0.03 -0.07 -0.06 -0.04 1.64 1.45 1ukyA1 LEU 45 HG -0.02 -0.02 -0.10 -0.04 1.64 1.46 1ukyA1 LEU 45 HD13 0.11 0.04 -0.35 -0.04 0.93 0.68 1ukyA1 LEU 45 HD23 -0.05 0.02 -0.20 -0.04 0.89 0.61 1ukyA1 SER 46 H -0.19 0.25 0.12 -0.55 8.46 8.09 1ukyA1 SER 46 HA 0.03 0.22 0.95 -0.75 4.49 4.94 1ukyA1 SER 46 HB2 -0.03 0.09 0.02 -0.04 3.95 3.98 1ukyA1 SER 46 HB3 -0.12 0.06 0.13 -0.04 3.93 3.96 1ukyA1 ALA 47 H 0.05 0.69 0.21 -0.55 8.40 8.81 1ukyA1 ALA 47 HA -0.01 0.09 0.28 -0.75 4.34 3.95 1ukyA1 ALA 47 HB3 0.10 0.03 -0.00 -0.04 1.41 1.49 1ukyA1 GLY 48 H 0.03 0.14 -0.06 -0.55 8.43 8.00 1ukyA1 GLY 48 HA2 0.01 0.08 0.30 -0.51 4.01 3.89 1ukyA1 GLY 48 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 1ukyA1 ASP 49 H -0.01 0.08 -0.40 -0.55 8.40 7.52 1ukyA1 ASP 49 HA -0.01 0.09 0.60 -0.75 4.63 4.56 1ukyA1 ASP 49 HB2 -0.05 0.08 0.11 -0.04 2.71 2.82 1ukyA1 ASP 49 HB3 -0.03 0.08 -0.08 -0.04 2.70 2.62 1ukyA1 LEU 50 H -0.03 0.51 -0.02 -0.55 8.37 8.28 1ukyA1 LEU 50 HA -0.02 0.08 0.46 -0.75 4.35 4.12 1ukyA1 LEU 50 HB2 -0.03 0.07 0.09 -0.04 1.64 1.73 1ukyA1 LEU 50 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 1ukyA1 LEU 50 HG -0.04 0.12 0.05 -0.04 1.64 1.73 1ukyA1 LEU 50 HD13 -0.06 -0.01 -0.20 -0.04 0.93 0.62 1ukyA1 LEU 50 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.82 1ukyA1 LEU 51 H -0.01 0.37 -0.32 -0.55 8.37 7.87 1ukyA1 LEU 51 HA -0.01 0.05 0.43 -0.75 4.35 4.06 1ukyA1 LEU 51 HB2 0.00 0.08 0.13 -0.04 1.64 1.81 1ukyA1 LEU 51 HB3 -0.00 -0.04 -0.05 -0.04 1.64 1.50 1ukyA1 LEU 51 HG -0.00 0.08 -0.02 -0.04 1.64 1.66 1ukyA1 LEU 51 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.80 1ukyA1 LEU 51 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.74 1ukyA1 ARG 52 H -0.00 0.58 -0.02 -0.55 8.46 8.46 1ukyA1 ARG 52 HA 0.00 0.00 0.48 -0.75 4.34 4.08 1ukyA1 ARG 52 HB2 -0.00 0.08 0.19 -0.04 1.90 2.13 1ukyA1 ARG 52 HB3 -0.00 0.00 0.04 -0.04 1.80 1.80 1ukyA1 ARG 52 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.62 1ukyA1 ARG 52 HG3 -0.00 0.09 0.10 -0.04 1.67 1.81 1ukyA1 ARG 52 HD2 -0.00 0.03 0.00 -0.04 3.22 3.21 1ukyA1 ARG 52 HD3 -0.01 -0.08 -0.01 -0.04 3.22 3.08 1ukyA1 ALA 53 H -0.00 0.41 -0.40 -0.55 8.40 7.86 1ukyA1 ALA 53 HA 0.00 0.07 0.49 -0.75 4.34 4.15 1ukyA1 ALA 53 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 1ukyA1 GLU 54 H 0.01 0.45 -0.09 -0.55 8.60 8.41 1ukyA1 GLU 54 HA 0.03 0.06 0.46 -0.75 4.29 4.08 1ukyA1 GLU 54 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 1ukyA1 GLU 54 HB3 0.01 0.08 0.16 -0.04 1.99 2.20 1ukyA1 GLU 54 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 1ukyA1 GLU 54 HG3 0.09 -0.07 -0.26 -0.04 2.34 2.06 1ukyA1 GLN 55 H 0.02 0.49 -0.24 -0.55 8.47 8.19 1ukyA1 GLN 55 HA 0.05 -0.11 0.26 -0.75 4.36 3.80 1ukyA1 GLN 55 HB2 0.02 -0.06 0.07 -0.04 2.15 2.14 1ukyA1 GLN 55 HB3 0.01 0.16 0.10 -0.04 2.02 2.26 1ukyA1 GLN 55 HG2 0.02 0.04 -0.18 -0.04 2.40 2.23 1ukyA1 GLN 55 HG3 0.02 0.08 0.14 -0.04 2.39 2.59 1ukyA1 GLN 55 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 1ukyA1 GLN 55 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1ukyA1 GLY 56 H 0.02 0.32 -0.47 -0.55 8.43 7.74 1ukyA1 GLY 56 HA2 0.01 0.12 0.65 -0.51 4.01 4.29 1ukyA1 GLY 56 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 1ukyA1 ARG 57 H 0.02 0.35 -0.37 -0.55 8.46 7.91 1ukyA1 ARG 57 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 1ukyA1 ARG 57 HB2 0.02 0.10 0.13 -0.04 1.90 2.11 1ukyA1 ARG 57 HB3 0.03 -0.04 0.13 -0.04 1.80 1.88 1ukyA1 ARG 57 HG2 0.02 0.16 -0.24 -0.04 1.67 1.56 1ukyA1 ARG 57 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 1ukyA1 ARG 57 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 1ukyA1 ARG 57 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.15 1ukyA1 ALA 58 H 0.01 0.13 0.20 -0.55 8.40 8.19 1ukyA1 ALA 58 HA 0.00 0.02 0.49 -0.75 4.34 4.10 1ukyA1 ALA 58 HB3 0.00 0.01 0.15 -0.04 1.41 1.54 1ukyA1 GLY 59 H 0.00 0.15 0.25 -0.55 8.43 8.28 1ukyA1 GLY 59 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 1ukyA1 GLY 59 HA3 -0.00 0.15 0.43 -0.51 4.01 4.08 1ukyA1 SER 60 H 0.01 0.54 -0.03 -0.55 8.46 8.43 1ukyA1 SER 60 HA 0.01 0.04 0.55 -0.75 4.49 4.35 1ukyA1 SER 60 HB2 0.05 0.15 0.12 -0.04 3.95 4.23 1ukyA1 SER 60 HB3 0.04 0.08 0.16 -0.04 3.93 4.17 1ukyA1 GLN 61 H -0.15 0.21 0.22 -0.55 8.47 8.20 1ukyA1 GLN 61 HA -0.13 0.18 0.64 -0.75 4.36 4.29 1ukyA1 GLN 61 HB2 -0.58 -0.01 0.10 -0.04 2.15 1.62 1ukyA1 GLN 61 HB3 -0.35 -0.01 0.13 -0.04 2.02 1.75 1ukyA1 GLN 61 HG2 -0.12 0.03 0.03 -0.04 2.40 2.30 1ukyA1 GLN 61 HG3 -0.14 0.10 0.06 -0.04 2.39 2.37 1ukyA1 GLN 61 HE21 -0.09 0.01 0.02 -0.04 6.97 6.86 1ukyA1 GLN 61 HE22 -0.16 -0.01 0.04 -0.04 7.69 7.53 1ukyA1 TYR 62 H 0.04 0.10 -0.25 -0.55 8.29 7.62 1ukyA1 TYR 62 HA 0.00 0.19 0.79 -0.75 4.56 4.79 1ukyA1 TYR 62 HB2 0.00 0.10 -0.02 -0.04 3.06 3.10 1ukyA1 TYR 62 HB3 0.01 -0.06 0.08 -0.04 2.98 2.97 1ukyA1 TYR 62 HD2 0.01 0.02 -0.01 -0.04 7.15 7.12 1ukyA1 TYR 62 HE2 0.01 0.04 -0.03 -0.04 6.85 6.83 1ukyA1 GLY 63 H 0.05 0.30 -0.27 -0.55 8.43 7.97 1ukyA1 GLY 63 HA2 0.06 0.08 0.32 -0.51 4.01 3.96 1ukyA1 GLY 63 HA3 0.03 0.20 0.35 -0.51 4.01 4.08 1ukyA1 GLU 64 H 0.03 0.15 -0.13 -0.55 8.60 8.11 1ukyA1 GLU 64 HA 0.02 0.11 0.45 -0.75 4.29 4.12 1ukyA1 GLU 64 HB2 0.02 0.01 0.07 -0.04 2.09 2.14 1ukyA1 GLU 64 HB3 0.02 0.03 -0.08 -0.04 1.99 1.92 1ukyA1 GLU 64 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 1ukyA1 GLU 64 HG3 0.01 0.04 0.00 -0.04 2.34 2.35 1ukyA1 LEU 65 H 0.07 0.12 -0.18 -0.55 8.37 7.83 1ukyA1 LEU 65 HA 0.04 0.06 0.45 -0.75 4.35 4.14 1ukyA1 LEU 65 HB2 0.10 0.03 0.12 -0.04 1.64 1.86 1ukyA1 LEU 65 HB3 0.15 0.07 0.16 -0.04 1.64 1.98 1ukyA1 LEU 65 HG 0.05 -0.00 0.05 -0.04 1.64 1.69 1ukyA1 LEU 65 HD13 0.11 0.01 0.02 -0.04 0.93 1.03 1ukyA1 LEU 65 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 1ukyA1 ILE 66 H 0.07 0.65 -0.09 -0.55 8.25 8.33 1ukyA1 ILE 66 HA 0.01 -0.05 0.32 -0.75 4.18 3.70 1ukyA1 ILE 66 HB 0.03 0.13 0.09 -0.04 1.89 2.10 1ukyA1 ILE 66 HG12 -0.02 -0.09 -0.00 -0.04 1.49 1.34 1ukyA1 ILE 66 HG13 0.03 0.03 0.04 -0.04 1.21 1.28 1ukyA1 ILE 66 HG23 0.01 0.03 -0.13 -0.04 0.93 0.80 1ukyA1 ILE 66 HD13 0.00 0.02 -0.10 -0.04 0.88 0.76 1ukyA1 LYS 67 H 0.03 0.58 -0.09 -0.55 8.42 8.38 1ukyA1 LYS 67 HA 0.01 -0.05 0.34 -0.75 4.32 3.86 1ukyA1 LYS 67 HB2 0.02 0.12 0.17 -0.04 1.87 2.13 1ukyA1 LYS 67 HB3 0.02 0.10 0.21 -0.04 1.79 2.07 1ukyA1 LYS 67 HG2 0.01 -0.05 -0.12 -0.04 1.46 1.25 1ukyA1 LYS 67 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1ukyA1 LYS 67 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1ukyA1 LYS 67 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 1ukyA1 LYS 67 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.88 1ukyA1 LYS 67 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 1ukyA1 ASN 68 H 0.02 0.52 -0.30 -0.55 8.53 8.23 1ukyA1 ASN 68 HA 0.01 0.05 0.48 -0.75 4.76 4.54 1ukyA1 ASN 68 HB2 0.02 0.22 0.15 -0.04 2.88 3.22 1ukyA1 ASN 68 HB3 0.01 -0.03 -0.04 -0.04 2.79 2.69 1ukyA1 ASN 68 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1ukyA1 ASN 68 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 1ukyA1 CYS 69 H 0.01 0.59 0.02 -0.55 8.50 8.57 1ukyA1 CYS 69 HA 0.01 0.00 0.47 -0.75 4.58 4.31 1ukyA1 CYS 69 HB2 0.01 0.06 0.17 -0.04 2.97 3.16 1ukyA1 CYS 69 HB3 0.01 0.07 -0.11 -0.04 2.97 2.89 1ukyA1 ILE 70 H 0.00 0.62 -0.06 -0.55 8.25 8.27 1ukyA1 ILE 70 HA -0.00 -0.01 0.32 -0.75 4.18 3.74 1ukyA1 ILE 70 HB 0.00 0.14 0.11 -0.04 1.89 2.09 1ukyA1 ILE 70 HG12 0.00 -0.06 0.02 -0.04 1.49 1.40 1ukyA1 ILE 70 HG13 0.00 0.08 0.05 -0.04 1.21 1.30 1ukyA1 ILE 70 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1ukyA1 ILE 70 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 1ukyA1 LYS 71 H -0.00 0.54 -0.06 -0.55 8.42 8.35 1ukyA1 LYS 71 HA -0.01 -0.04 0.46 -0.75 4.32 3.97 1ukyA1 LYS 71 HB2 -0.00 0.25 0.20 -0.04 1.87 2.28 1ukyA1 LYS 71 HB3 -0.00 0.07 -0.01 -0.04 1.79 1.80 1ukyA1 LYS 71 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.44 1ukyA1 LYS 71 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 1ukyA1 LYS 71 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 1ukyA1 LYS 71 HD3 -0.00 0.02 -0.10 -0.04 1.68 1.55 1ukyA1 LYS 71 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1ukyA1 LYS 71 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1ukyA1 GLU 72 H -0.00 0.44 -0.33 -0.55 8.60 8.16 1ukyA1 GLU 72 HA -0.00 0.10 0.75 -0.75 4.29 4.39 1ukyA1 GLU 72 HB2 0.00 0.12 0.11 -0.04 2.09 2.28 1ukyA1 GLU 72 HB3 0.00 -0.08 0.08 -0.04 1.99 1.96 1ukyA1 GLU 72 HG2 0.00 0.07 0.01 -0.04 2.34 2.37 1ukyA1 GLU 72 HG3 0.00 -0.06 0.00 -0.04 2.34 2.24 1ukyA1 GLY 73 H -0.01 0.31 -0.35 -0.55 8.43 7.84 1ukyA1 GLY 73 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 1ukyA1 GLY 73 HA3 -0.01 -0.03 0.26 -0.51 4.01 3.73 1ukyA1 GLN 74 H 0.01 0.62 -0.03 -0.55 8.47 8.52 1ukyA1 GLN 74 HA 0.01 0.14 0.53 -0.75 4.36 4.28 1ukyA1 GLN 74 HB2 0.01 -0.10 -0.07 -0.04 2.15 1.95 1ukyA1 GLN 74 HB3 0.01 -0.01 -0.08 -0.04 2.02 1.89 1ukyA1 GLN 74 HG2 0.01 0.02 -0.08 -0.04 2.40 2.31 1ukyA1 GLN 74 HG3 0.01 0.06 -0.18 -0.04 2.39 2.23 1ukyA1 GLN 74 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.84 1ukyA1 GLN 74 HE22 0.01 -0.06 -0.10 -0.04 7.69 7.49 1ukyA1 ILE 75 H 0.01 0.15 0.11 -0.55 8.25 7.96 1ukyA1 ILE 75 HA 0.01 0.05 0.54 -0.75 4.18 4.03 1ukyA1 ILE 75 HB -0.00 -0.02 0.12 -0.04 1.89 1.94 1ukyA1 ILE 75 HG12 0.01 0.03 0.05 -0.04 1.49 1.54 1ukyA1 ILE 75 HG13 -0.01 0.03 -0.03 -0.04 1.21 1.16 1ukyA1 ILE 75 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.73 1ukyA1 ILE 75 HD13 0.02 0.00 -0.09 -0.04 0.88 0.78 1ukyA1 VAL 76 H 0.01 0.15 0.11 -0.55 8.24 7.96 1ukyA1 VAL 76 HA -0.00 0.10 0.40 -0.75 4.13 3.88 1ukyA1 VAL 76 HB 0.00 -0.06 0.07 -0.04 2.12 2.09 1ukyA1 VAL 76 HG13 -0.05 0.01 -0.07 -0.04 0.97 0.82 1ukyA1 VAL 76 HG23 -0.00 0.03 0.03 -0.04 0.95 0.97 1ukyA1 PRO 77 HA 0.00 0.04 0.45 -0.51 4.44 4.43 1ukyA1 PRO 77 HB2 -0.02 -0.09 0.10 -0.04 2.28 2.23 1ukyA1 PRO 77 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 1ukyA1 PRO 77 HG2 0.01 0.06 0.08 -0.04 2.03 2.15 1ukyA1 PRO 77 HG3 0.01 0.12 0.10 -0.04 2.03 2.21 1ukyA1 PRO 77 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 1ukyA1 PRO 77 HD3 0.00 0.27 0.22 -0.04 3.65 4.10 1ukyA1 GLN 78 H 0.01 0.18 0.15 -0.55 8.47 8.26 1ukyA1 GLN 78 HA 0.06 0.09 0.02 -0.75 4.36 3.77 1ukyA1 GLN 78 HB2 0.09 0.03 0.04 -0.04 2.15 2.27 1ukyA1 GLN 78 HB3 0.03 -0.04 0.09 -0.04 2.02 2.06 1ukyA1 GLN 78 HG2 0.02 -0.00 0.05 -0.04 2.40 2.42 1ukyA1 GLN 78 HG3 0.03 0.04 -0.09 -0.04 2.39 2.33 1ukyA1 GLN 78 HE21 0.02 0.09 -0.05 -0.04 6.97 6.98 1ukyA1 GLN 78 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1ukyA1 GLU 79 H 0.00 0.06 -0.40 -0.55 8.60 7.73 1ukyA1 GLU 79 HA 0.02 0.10 0.17 -0.75 4.29 3.83 1ukyA1 GLU 79 HB2 -0.00 0.01 -0.01 -0.04 2.09 2.04 1ukyA1 GLU 79 HB3 0.01 0.08 0.02 -0.04 1.99 2.07 1ukyA1 GLU 79 HG2 0.02 0.10 -0.01 -0.04 2.34 2.41 1ukyA1 GLU 79 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.25 1ukyA1 ILE 80 H -0.07 0.16 -0.18 -0.55 8.25 7.61 1ukyA1 ILE 80 HA -0.21 0.09 0.36 -0.75 4.18 3.67 1ukyA1 ILE 80 HB -0.16 0.07 0.07 -0.04 1.89 1.83 1ukyA1 ILE 80 HG12 -0.75 0.03 -0.01 -0.04 1.49 0.73 1ukyA1 ILE 80 HG13 -0.17 -0.10 0.03 -0.04 1.21 0.93 1ukyA1 ILE 80 HG23 -0.44 0.00 -0.10 -0.04 0.93 0.35 1ukyA1 ILE 80 HD13 -0.18 0.01 0.01 -0.04 0.88 0.68 1ukyA1 THR 81 H -0.03 0.39 -0.19 -0.55 8.28 7.90 1ukyA1 THR 81 HA -0.02 0.01 0.24 -0.75 4.39 3.86 1ukyA1 THR 81 HB 0.13 -0.00 0.01 -0.04 4.32 4.42 1ukyA1 THR 81 HG23 0.16 -0.01 -0.12 -0.04 1.22 1.21 1ukyA1 LEU 82 H 0.06 0.76 -0.09 -0.55 8.37 8.56 1ukyA1 LEU 82 HA -0.02 -0.02 0.34 -0.75 4.35 3.89 1ukyA1 LEU 82 HB2 0.05 0.14 0.09 -0.04 1.64 1.88 1ukyA1 LEU 82 HB3 0.04 0.01 -0.08 -0.04 1.64 1.57 1ukyA1 LEU 82 HG 0.22 -0.09 0.05 -0.04 1.64 1.77 1ukyA1 LEU 82 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.85 1ukyA1 LEU 82 HD23 0.25 0.01 -0.03 -0.04 0.89 1.08 1ukyA1 ALA 83 H -0.02 0.51 -0.25 -0.55 8.40 8.10 1ukyA1 ALA 83 HA -0.01 0.03 0.42 -0.75 4.34 4.02 1ukyA1 ALA 83 HB3 -0.01 0.03 0.14 -0.04 1.41 1.54 1ukyA1 LEU 84 H -0.04 0.43 -0.16 -0.55 8.37 8.04 1ukyA1 LEU 84 HA -0.02 0.04 0.27 -0.75 4.35 3.88 1ukyA1 LEU 84 HB2 -0.05 0.11 0.11 -0.04 1.64 1.78 1ukyA1 LEU 84 HB3 -0.04 -0.05 -0.06 -0.04 1.64 1.45 1ukyA1 LEU 84 HG -0.02 0.03 -0.02 -0.04 1.64 1.60 1ukyA1 LEU 84 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.85 1ukyA1 LEU 84 HD23 -0.05 -0.03 -0.18 -0.04 0.89 0.59 1ukyA1 LEU 85 H -0.07 0.52 -0.17 -0.55 8.37 8.10 1ukyA1 LEU 85 HA -0.10 -0.01 0.33 -0.75 4.35 3.82 1ukyA1 LEU 85 HB2 -0.18 0.15 0.14 -0.04 1.64 1.71 1ukyA1 LEU 85 HB3 -0.13 0.04 -0.05 -0.04 1.64 1.45 1ukyA1 LEU 85 HG -0.27 -0.04 -0.07 -0.04 1.64 1.22 1ukyA1 LEU 85 HD13 -1.01 -0.01 -0.13 -0.04 0.93 -0.26 1ukyA1 LEU 85 HD23 -0.15 -0.00 -0.09 -0.04 0.89 0.61 1ukyA1 ARG 86 H -0.04 0.71 -0.08 -0.55 8.46 8.49 1ukyA1 ARG 86 HA -0.03 -0.01 0.33 -0.75 4.34 3.88 1ukyA1 ARG 86 HB2 -0.03 0.03 0.10 -0.04 1.90 1.96 1ukyA1 ARG 86 HB3 -0.02 0.08 0.14 -0.04 1.80 1.97 1ukyA1 ARG 86 HG2 0.01 -0.01 -0.10 -0.04 1.67 1.53 1ukyA1 ARG 86 HG3 0.00 -0.02 0.03 -0.04 1.67 1.65 1ukyA1 ARG 86 HD2 -0.04 -0.02 -0.05 -0.04 3.22 3.07 1ukyA1 ARG 86 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1ukyA1 ASN 87 H -0.02 0.55 -0.23 -0.55 8.53 8.29 1ukyA1 ASN 87 HA 0.01 0.05 0.39 -0.75 4.76 4.45 1ukyA1 ASN 87 HB2 -0.01 0.09 0.08 -0.04 2.88 2.99 1ukyA1 ASN 87 HB3 0.00 -0.05 -0.04 -0.04 2.79 2.66 1ukyA1 ASN 87 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.93 1ukyA1 ASN 87 HD22 0.00 -0.05 -0.11 -0.04 7.74 7.55 1ukyA1 ALA 88 H -0.04 0.49 -0.18 -0.55 8.40 8.12 1ukyA1 ALA 88 HA -0.01 0.04 0.58 -0.75 4.34 4.20 1ukyA1 ALA 88 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 1ukyA1 ILE 89 H -0.11 0.56 -0.09 -0.55 8.25 8.07 1ukyA1 ILE 89 HA -0.42 0.03 0.34 -0.75 4.18 3.38 1ukyA1 ILE 89 HB -0.15 0.09 0.11 -0.04 1.89 1.89 1ukyA1 ILE 89 HG12 -0.90 -0.01 -0.10 -0.04 1.49 0.44 1ukyA1 ILE 89 HG13 -0.29 -0.01 -0.04 -0.04 1.21 0.83 1ukyA1 ILE 89 HG23 -0.55 0.01 -0.20 -0.04 0.93 0.15 1ukyA1 ILE 89 HD13 -0.06 -0.02 -0.18 -0.04 0.88 0.58 1ukyA1 SER 90 H -0.00 0.56 -0.14 -0.55 8.46 8.34 1ukyA1 SER 90 HA 0.12 0.02 0.33 -0.75 4.49 4.20 1ukyA1 SER 90 HB2 0.04 0.08 0.15 -0.04 3.95 4.17 1ukyA1 SER 90 HB3 0.07 -0.05 0.04 -0.04 3.93 3.95 1ukyA1 ASP 91 H 0.02 0.44 -0.26 -0.55 8.40 8.05 1ukyA1 ASP 91 HA 0.04 0.02 0.38 -0.75 4.63 4.31 1ukyA1 ASP 91 HB2 0.03 0.08 0.08 -0.04 2.71 2.86 1ukyA1 ASP 91 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 1ukyA1 ASN 92 H 0.07 0.43 -0.21 -0.55 8.53 8.28 1ukyA1 ASN 92 HA 0.06 0.02 0.46 -0.75 4.76 4.53 1ukyA1 ASN 92 HB2 0.39 0.14 0.12 -0.04 2.88 3.48 1ukyA1 ASN 92 HB3 0.20 -0.04 -0.07 -0.04 2.79 2.83 1ukyA1 ASN 92 HD21 0.11 -0.13 -0.05 -0.04 7.03 6.93 1ukyA1 ASN 92 HD22 0.14 0.33 0.02 -0.04 7.74 8.19 1ukyA1 VAL 93 H 0.10 0.60 -0.04 -0.55 8.24 8.35 1ukyA1 VAL 93 HA -0.03 0.25 0.46 -0.75 4.13 4.05 1ukyA1 VAL 93 HB 0.12 -0.01 0.10 -0.04 2.12 2.29 1ukyA1 VAL 93 HG13 0.27 -0.01 -0.08 -0.04 0.97 1.10 1ukyA1 VAL 93 HG23 -0.02 0.06 -0.02 -0.04 0.95 0.93 1ukyA1 LYS 94 H 0.07 0.51 -0.19 -0.55 8.42 8.26 1ukyA1 LYS 94 HA 0.06 -0.00 0.46 -0.75 4.32 4.09 1ukyA1 LYS 94 HB2 0.06 -0.05 0.13 -0.04 1.87 1.96 1ukyA1 LYS 94 HB3 0.05 0.15 0.23 -0.04 1.79 2.17 1ukyA1 LYS 94 HG2 0.03 0.03 -0.20 -0.04 1.46 1.28 1ukyA1 LYS 94 HG3 0.03 -0.07 0.02 -0.04 1.46 1.41 1ukyA1 LYS 94 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1ukyA1 LYS 94 HD3 0.03 0.05 0.05 -0.04 1.68 1.77 1ukyA1 LYS 94 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 1ukyA1 LYS 94 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1ukyA1 ALA 95 H 0.02 0.52 -0.15 -0.55 8.40 8.25 1ukyA1 ALA 95 HA 0.00 -0.01 0.43 -0.75 4.34 4.01 1ukyA1 ALA 95 HB3 0.00 -0.03 0.16 -0.04 1.41 1.50 1ukyA1 ASN 96 H -0.05 0.28 -1.09 -0.55 8.53 7.12 1ukyA1 ASN 96 HA -0.24 0.15 0.23 -0.75 4.76 4.14 1ukyA1 ASN 96 HB2 -0.02 0.00 -0.49 -0.04 2.88 2.33 1ukyA1 ASN 96 HB3 -0.05 -0.06 0.26 -0.04 2.79 2.90 1ukyA1 ASN 96 HD21 0.11 -0.10 0.03 -0.04 7.03 7.02 1ukyA1 ASN 96 HD22 0.04 0.13 0.01 -0.04 7.74 7.88 1ukyA1 LYS 97 H -0.24 0.60 0.02 -0.55 8.42 8.26 1ukyA1 LYS 97 HA -0.28 0.07 0.80 -0.75 4.32 4.16 1ukyA1 LYS 97 HB2 -0.08 0.03 -0.04 -0.04 1.87 1.74 1ukyA1 LYS 97 HB3 -0.30 -0.06 -0.05 -0.04 1.79 1.34 1ukyA1 LYS 97 HG2 -0.13 0.02 -0.03 -0.04 1.46 1.27 1ukyA1 LYS 97 HG3 -0.13 0.10 -0.50 -0.04 1.46 0.89 1ukyA1 LYS 97 HD2 -0.04 0.06 -0.13 -0.04 1.69 1.53 1ukyA1 LYS 97 HD3 -0.03 -0.10 -0.05 -0.04 1.68 1.46 1ukyA1 LYS 97 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1ukyA1 LYS 97 HE3 -0.05 0.09 -0.07 -0.04 2.99 2.92 1ukyA1 HIS 98 H -0.23 0.14 0.20 -0.55 8.41 7.98 1ukyA1 HIS 98 HA 0.02 0.14 0.81 -0.75 4.63 4.84 1ukyA1 HIS 98 HB2 -0.04 -0.07 0.10 -0.04 3.26 3.20 1ukyA1 HIS 98 HB3 -0.00 0.37 0.30 -0.04 3.20 3.82 1ukyA1 HIS 98 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.84 1ukyA1 HIS 98 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.71 1ukyA1 LYS 99 H -0.40 0.15 0.13 -0.55 8.42 7.74 1ukyA1 LYS 99 HA 0.00 0.33 1.12 -0.75 4.32 5.02 1ukyA1 LYS 99 HB2 -0.04 0.01 0.01 -0.04 1.87 1.81 1ukyA1 LYS 99 HB3 0.34 -0.01 -0.05 -0.04 1.79 2.02 1ukyA1 LYS 99 HG2 0.05 0.11 -0.13 -0.04 1.46 1.45 1ukyA1 LYS 99 HG3 -0.04 -0.04 -0.07 -0.04 1.46 1.27 1ukyA1 LYS 99 HD2 -0.23 -0.06 -0.09 -0.04 1.69 1.27 1ukyA1 LYS 99 HD3 0.04 -0.00 -0.07 -0.04 1.68 1.60 1ukyA1 LYS 99 HE2 0.03 0.06 -0.03 -0.04 2.99 3.01 1ukyA1 LYS 99 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1ukyA1 PHE 100 H 0.13 0.73 0.38 -0.55 8.34 9.02 1ukyA1 PHE 100 HA 0.09 0.21 1.06 -0.75 4.62 5.22 1ukyA1 PHE 100 HB2 -0.01 -0.03 -0.00 -0.04 3.15 3.06 1ukyA1 PHE 100 HB3 0.01 -0.05 -0.17 -0.04 3.06 2.81 1ukyA1 PHE 100 HD2 -0.00 0.05 -0.24 -0.04 7.28 7.05 1ukyA1 PHE 100 HE2 -0.06 0.04 -0.20 -0.04 7.38 7.13 1ukyA1 PHE 100 HZ -0.08 0.17 -0.19 -0.04 7.32 7.18 1ukyA1 LEU 101 H 0.14 0.86 0.34 -0.55 8.37 9.16 1ukyA1 LEU 101 HA -0.18 0.22 0.89 -0.75 4.35 4.53 1ukyA1 LEU 101 HB2 0.08 -0.06 0.14 -0.04 1.64 1.76 1ukyA1 LEU 101 HB3 -0.05 -0.07 -0.03 -0.04 1.64 1.44 1ukyA1 LEU 101 HG -0.36 0.01 -0.22 -0.04 1.64 1.03 1ukyA1 LEU 101 HD13 -0.03 -0.02 -0.15 -0.04 0.93 0.68 1ukyA1 LEU 101 HD23 -0.45 0.01 -0.08 -0.04 0.89 0.33 1ukyA1 ILE 102 H 0.02 0.68 0.22 -0.55 8.25 8.62 1ukyA1 ILE 102 HA 0.11 0.17 0.89 -0.75 4.18 4.59 1ukyA1 ILE 102 HB 0.29 0.01 0.15 -0.04 1.89 2.30 1ukyA1 ILE 102 HG12 0.05 0.05 -0.15 -0.04 1.49 1.40 1ukyA1 ILE 102 HG13 0.05 0.01 -0.12 -0.04 1.21 1.11 1ukyA1 ILE 102 HG23 -0.00 -0.03 -0.15 -0.04 0.93 0.71 1ukyA1 ILE 102 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.67 1ukyA1 ASP 103 H 0.16 0.71 0.39 -0.55 8.40 9.11 1ukyA1 ASP 103 HA 0.12 0.19 0.79 -0.75 4.63 4.98 1ukyA1 ASP 103 HB2 0.18 0.06 -0.07 -0.04 2.71 2.84 1ukyA1 ASP 103 HB3 0.32 0.17 0.16 -0.04 2.70 3.31 1ukyA1 GLY 104 H 0.10 0.71 0.35 -0.55 8.43 9.04 1ukyA1 GLY 104 HA2 0.07 0.06 0.33 -0.51 4.01 3.97 1ukyA1 GLY 104 HA3 0.08 -0.08 0.54 -0.51 4.01 4.04 1ukyA1 PHE 105 H 0.10 0.42 -0.19 -0.55 8.34 8.12 1ukyA1 PHE 105 HA -0.11 -0.02 0.70 -0.75 4.62 4.43 1ukyA1 PHE 105 HB2 -0.07 -0.03 -0.35 -0.04 3.15 2.66 1ukyA1 PHE 105 HB3 -0.13 0.05 -0.21 -0.04 3.06 2.73 1ukyA1 PHE 105 HD2 -0.38 0.03 -0.28 -0.04 7.28 6.62 1ukyA1 PHE 105 HE2 -0.25 0.01 -0.10 -0.04 7.38 7.00 1ukyA1 PHE 105 HZ 0.12 0.09 -0.07 -0.04 7.32 7.43 1ukyA1 PRO 106 HA -1.59 0.00 0.34 -0.51 4.44 2.69 1ukyA1 PRO 106 HB2 -0.50 -0.04 -0.04 -0.04 2.28 1.66 1ukyA1 PRO 106 HB3 -1.22 0.06 -0.11 -0.04 2.02 0.71 1ukyA1 PRO 106 HG2 -0.17 0.04 0.03 -0.04 2.03 1.89 1ukyA1 PRO 106 HG3 -0.47 0.11 0.06 -0.04 2.03 1.69 1ukyA1 PRO 106 HD2 -0.68 0.09 0.20 -0.04 3.68 3.25 1ukyA1 PRO 106 HD3 -2.20 0.18 0.22 -0.04 3.65 1.82 1ukyA1 ARG 107 H -0.37 0.10 0.13 -0.55 8.46 7.77 1ukyA1 ARG 107 HA -0.06 0.28 0.91 -0.75 4.34 4.72 1ukyA1 ARG 107 HB2 -0.06 -0.04 0.10 -0.04 1.90 1.86 1ukyA1 ARG 107 HB3 -0.00 -0.00 0.12 -0.04 1.80 1.87 1ukyA1 ARG 107 HG2 0.09 -0.01 0.01 -0.04 1.67 1.72 1ukyA1 ARG 107 HG3 0.00 0.03 -0.32 -0.04 1.67 1.35 1ukyA1 ARG 107 HD2 0.04 0.23 0.09 -0.04 3.22 3.53 1ukyA1 ARG 107 HD3 0.04 -0.04 0.01 -0.04 3.22 3.18 1ukyA1 LYS 108 H -0.21 0.19 -0.10 -0.55 8.42 7.74 1ukyA1 LYS 108 HA -0.08 0.38 0.65 -0.75 4.32 4.51 1ukyA1 LYS 108 HB2 -0.06 0.15 -0.37 -0.04 1.87 1.55 1ukyA1 LYS 108 HB3 -0.09 -0.20 -0.05 -0.04 1.79 1.42 1ukyA1 LYS 108 HG2 -0.07 -0.22 0.05 -0.04 1.46 1.18 1ukyA1 LYS 108 HG3 -0.06 0.18 0.14 -0.04 1.46 1.68 1ukyA1 LYS 108 HD2 -0.03 0.07 -0.00 -0.04 1.69 1.69 1ukyA1 LYS 108 HD3 -0.04 -0.10 -0.01 -0.04 1.68 1.49 1ukyA1 LYS 108 HE2 -0.04 -0.06 0.04 -0.04 2.99 2.89 1ukyA1 LYS 108 HE3 -0.03 0.10 0.05 -0.04 2.99 3.06 1ukyA1 MET 109 H -0.11 0.30 0.15 -0.55 8.47 8.26 1ukyA1 MET 109 HA -0.19 0.10 0.31 -0.75 4.52 3.99 1ukyA1 MET 109 HB2 -0.13 0.01 0.14 -0.04 2.15 2.13 1ukyA1 MET 109 HB3 -0.22 0.06 -0.00 -0.04 2.03 1.83 1ukyA1 MET 109 HG2 -0.15 -0.01 -0.06 -0.04 2.63 2.37 1ukyA1 MET 109 HG3 -0.17 0.08 -0.02 -0.04 2.56 2.41 1ukyA1 MET 109 HE3 -0.61 0.02 -0.01 -0.04 2.10 1.45 1ukyA1 ASP 110 H -0.09 0.09 -0.20 -0.55 8.40 7.66 1ukyA1 ASP 110 HA -0.06 0.16 0.43 -0.75 4.63 4.41 1ukyA1 ASP 110 HB2 -0.02 0.07 0.08 -0.04 2.71 2.79 1ukyA1 ASP 110 HB3 -0.05 0.07 0.09 -0.04 2.70 2.78 1ukyA1 GLN 111 H -0.08 0.11 -0.15 -0.55 8.47 7.80 1ukyA1 GLN 111 HA 0.08 0.04 0.21 -0.75 4.36 3.95 1ukyA1 GLN 111 HB2 -0.43 0.01 0.05 -0.04 2.15 1.75 1ukyA1 GLN 111 HB3 -0.19 0.05 -0.01 -0.04 2.02 1.83 1ukyA1 GLN 111 HG2 0.02 -0.01 0.05 -0.04 2.40 2.42 1ukyA1 GLN 111 HG3 -0.10 -0.04 0.06 -0.04 2.39 2.27 1ukyA1 GLN 111 HE21 0.02 0.06 -0.03 -0.04 6.97 6.97 1ukyA1 GLN 111 HE22 0.01 0.04 -0.05 -0.04 7.69 7.65 1ukyA1 ALA 112 H -0.15 0.31 -0.22 -0.55 8.40 7.79 1ukyA1 ALA 112 HA -0.04 0.04 0.43 -0.75 4.34 4.02 1ukyA1 ALA 112 HB3 -0.06 0.05 0.05 -0.04 1.41 1.41 1ukyA1 ILE 113 H -0.05 0.54 -0.05 -0.55 8.25 8.14 1ukyA1 ILE 113 HA 0.10 0.09 0.48 -0.75 4.18 4.09 1ukyA1 ILE 113 HB -0.05 0.03 0.17 -0.04 1.89 2.01 1ukyA1 ILE 113 HG12 -0.12 0.03 0.02 -0.04 1.49 1.38 1ukyA1 ILE 113 HG13 -0.28 -0.04 0.02 -0.04 1.21 0.87 1ukyA1 ILE 113 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 1ukyA1 ILE 113 HD13 -0.23 -0.00 -0.02 -0.04 0.88 0.59 1ukyA1 SER 114 H 0.07 0.66 0.00 -0.55 8.46 8.64 1ukyA1 SER 114 HA 0.07 0.04 0.37 -0.75 4.49 4.22 1ukyA1 SER 114 HB2 0.15 0.01 0.08 -0.04 3.95 4.15 1ukyA1 SER 114 HB3 0.08 -0.02 0.00 -0.04 3.93 3.95 1ukyA1 PHE 115 H 0.35 0.61 -0.18 -0.55 8.34 8.57 1ukyA1 PHE 115 HA 0.16 -0.04 0.29 -0.75 4.62 4.28 1ukyA1 PHE 115 HB2 0.48 -0.03 0.10 -0.04 3.15 3.66 1ukyA1 PHE 115 HB3 0.36 0.12 0.13 -0.04 3.06 3.63 1ukyA1 PHE 115 HD2 0.19 0.04 -0.17 -0.04 7.28 7.29 1ukyA1 PHE 115 HE2 0.01 0.06 -0.13 -0.04 7.38 7.27 1ukyA1 PHE 115 HZ 0.03 0.03 -0.15 -0.04 7.32 7.18 1ukyA1 GLU 116 H 0.40 0.47 -0.12 -0.55 8.60 8.80 1ukyA1 GLU 116 HA 0.38 0.28 0.16 -0.75 4.29 4.35 1ukyA1 GLU 116 HB2 0.31 0.04 0.12 -0.04 2.09 2.51 1ukyA1 GLU 116 HB3 0.29 -0.03 0.06 -0.04 1.99 2.27 1ukyA1 GLU 116 HG2 0.69 0.01 0.09 -0.04 2.34 3.09 1ukyA1 GLU 116 HG3 0.59 0.14 0.11 -0.04 2.34 3.15 1ukyA1 ARG 117 H 0.14 0.40 -0.35 -0.55 8.46 8.09 1ukyA1 ARG 117 HA 0.07 0.14 0.72 -0.75 4.34 4.52 1ukyA1 ARG 117 HB2 0.05 -0.05 0.07 -0.04 1.90 1.93 1ukyA1 ARG 117 HB3 0.07 0.06 0.09 -0.04 1.80 1.98 1ukyA1 ARG 117 HG2 0.05 -0.07 0.03 -0.04 1.67 1.63 1ukyA1 ARG 117 HG3 0.03 0.08 -0.08 -0.04 1.67 1.66 1ukyA1 ARG 117 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.09 1ukyA1 ARG 117 HD3 0.03 0.01 -0.03 -0.04 3.22 3.18 1ukyA1 ASP 118 H 0.02 0.66 0.06 -0.55 8.40 8.60 1ukyA1 ASP 118 HA -0.02 0.19 0.52 -0.75 4.63 4.56 1ukyA1 ASP 118 HB2 -0.02 0.05 0.06 -0.04 2.71 2.75 1ukyA1 ASP 118 HB3 -0.04 -0.06 0.04 -0.04 2.70 2.60 1ukyA1 ILE 119 H -0.13 0.54 -0.11 -0.55 8.25 8.00 1ukyA1 ILE 119 HA -0.09 0.03 0.90 -0.75 4.18 4.27 1ukyA1 ILE 119 HB -1.10 0.06 0.17 -0.04 1.89 0.98 1ukyA1 ILE 119 HG12 -0.15 0.05 -0.20 -0.04 1.49 1.14 1ukyA1 ILE 119 HG13 -0.26 -0.03 -0.10 -0.04 1.21 0.78 1ukyA1 ILE 119 HG23 -0.12 -0.00 -0.14 -0.04 0.93 0.63 1ukyA1 ILE 119 HD13 -0.26 -0.02 -0.05 -0.04 0.88 0.50 1ukyA1 VAL 120 H -0.30 0.38 0.11 -0.55 8.24 7.88 1ukyA1 VAL 120 HA 0.09 0.14 0.43 -0.75 4.13 4.04 1ukyA1 VAL 120 HB 0.20 0.06 -0.27 -0.04 2.12 2.07 1ukyA1 VAL 120 HG13 0.11 -0.05 -0.28 -0.04 0.97 0.71 1ukyA1 VAL 120 HG23 0.11 0.15 -0.17 -0.04 0.95 1.00 1ukyA1 GLU 121 H 0.11 0.18 0.13 -0.55 8.60 8.47 1ukyA1 GLU 121 HA 0.20 -0.01 0.65 -0.75 4.29 4.38 1ukyA1 GLU 121 HB2 0.10 -0.01 0.24 -0.04 2.09 2.37 1ukyA1 GLU 121 HB3 0.09 0.06 0.08 -0.04 1.99 2.18 1ukyA1 GLU 121 HG2 0.13 0.06 0.10 -0.04 2.34 2.59 1ukyA1 GLU 121 HG3 0.09 -0.03 0.08 -0.04 2.34 2.44 1ukyA1 SER 122 H 0.11 0.03 0.14 -0.55 8.46 8.19 1ukyA1 SER 122 HA -0.16 0.07 0.74 -0.75 4.49 4.38 1ukyA1 SER 122 HB2 -0.73 0.09 0.04 -0.04 3.95 3.32 1ukyA1 SER 122 HB3 -1.19 -0.07 0.03 -0.04 3.93 2.66 1ukyA1 LYS 123 H -0.18 0.38 0.37 -0.55 8.42 8.44 1ukyA1 LYS 123 HA 0.03 0.07 0.57 -0.75 4.32 4.23 1ukyA1 LYS 123 HB2 -0.14 0.00 0.19 -0.04 1.87 1.87 1ukyA1 LYS 123 HB3 0.22 0.05 0.01 -0.04 1.79 2.03 1ukyA1 LYS 123 HG2 0.07 0.03 0.09 -0.04 1.46 1.60 1ukyA1 LYS 123 HG3 0.01 -0.08 0.15 -0.04 1.46 1.50 1ukyA1 LYS 123 HD2 0.10 0.01 0.01 -0.04 1.69 1.77 1ukyA1 LYS 123 HD3 0.03 -0.07 -0.09 -0.04 1.68 1.51 1ukyA1 LYS 123 HE2 0.24 -0.04 -0.04 -0.04 2.99 3.10 1ukyA1 LYS 123 HE3 0.41 -0.02 -0.07 -0.04 2.99 3.27 1ukyA1 PHE 124 H -0.43 0.28 0.29 -0.55 8.34 7.93 1ukyA1 PHE 124 HA -0.12 0.13 0.41 -0.75 4.62 4.28 1ukyA1 PHE 124 HB2 -0.07 0.08 0.12 -0.04 3.15 3.24 1ukyA1 PHE 124 HB3 -0.07 0.22 -0.00 -0.04 3.06 3.17 1ukyA1 PHE 124 HD2 -0.08 0.07 -0.32 -0.04 7.28 6.91 1ukyA1 PHE 124 HE2 -0.09 -0.02 -0.19 -0.04 7.38 7.05 1ukyA1 PHE 124 HZ -0.12 -0.05 -0.15 -0.04 7.32 6.95 1ukyA1 ILE 125 H 0.08 0.81 0.35 -0.55 8.25 8.93 1ukyA1 ILE 125 HA -0.13 0.19 0.97 -0.75 4.18 4.46 1ukyA1 ILE 125 HB -0.02 0.07 0.09 -0.04 1.89 1.99 1ukyA1 ILE 125 HG12 -0.35 -0.06 -0.07 -0.04 1.49 0.97 1ukyA1 ILE 125 HG13 -0.06 -0.02 -0.01 -0.04 1.21 1.08 1ukyA1 ILE 125 HG23 0.07 -0.03 -0.29 -0.04 0.93 0.64 1ukyA1 ILE 125 HD13 -0.65 -0.02 -0.21 -0.04 0.88 -0.04 1ukyA1 LEU 126 H -0.10 0.59 0.29 -0.55 8.37 8.60 1ukyA1 LEU 126 HA 0.02 0.23 0.80 -0.75 4.35 4.65 1ukyA1 LEU 126 HB2 -0.05 0.06 -0.00 -0.04 1.64 1.60 1ukyA1 LEU 126 HB3 -0.13 -0.08 0.18 -0.04 1.64 1.57 1ukyA1 LEU 126 HG -0.59 -0.08 -0.19 -0.04 1.64 0.74 1ukyA1 LEU 126 HD13 -0.09 0.05 -0.06 -0.04 0.93 0.78 1ukyA1 LEU 126 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 1ukyA1 PHE 127 H 0.01 0.80 0.27 -0.55 8.34 8.87 1ukyA1 PHE 127 HA -0.07 0.18 0.96 -0.75 4.62 4.93 1ukyA1 PHE 127 HB2 0.01 0.01 -0.21 -0.04 3.15 2.92 1ukyA1 PHE 127 HB3 -0.02 0.02 -0.02 -0.04 3.06 2.99 1ukyA1 PHE 127 HD2 0.07 -0.04 -0.24 -0.04 7.28 7.03 1ukyA1 PHE 127 HE2 0.20 -0.05 -0.13 -0.04 7.38 7.37 1ukyA1 PHE 127 HZ 0.24 -0.02 -0.08 -0.04 7.32 7.42 1ukyA1 PHE 128 H -0.24 0.64 0.19 -0.55 8.34 8.37 1ukyA1 PHE 128 HA -0.21 0.24 0.61 -0.75 4.62 4.51 1ukyA1 PHE 128 HB2 -0.21 -0.08 0.17 -0.04 3.15 2.98 1ukyA1 PHE 128 HB3 -0.17 0.05 -0.04 -0.04 3.06 2.85 1ukyA1 PHE 128 HD2 -0.07 0.08 -0.20 -0.04 7.28 7.05 1ukyA1 PHE 128 HE2 -0.02 -0.01 -0.15 -0.04 7.38 7.16 1ukyA1 PHE 128 HZ -0.01 -0.00 -0.14 -0.04 7.32 7.13 1ukyA1 ASP 129 H -0.27 0.45 0.30 -0.55 8.40 8.33 1ukyA1 ASP 129 HA -0.33 -0.02 0.49 -0.75 4.63 4.02 1ukyA1 ASP 129 HB2 -0.00 0.06 0.11 -0.04 2.71 2.83 1ukyA1 ASP 129 HB3 -0.00 -0.06 0.10 -0.04 2.70 2.70 1ukyA1 CYS 130 H -0.01 0.21 0.22 -0.55 8.50 8.37 1ukyA1 CYS 130 HA -0.01 0.10 0.99 -0.75 4.58 4.91 1ukyA1 CYS 130 HB2 -0.05 0.10 -0.39 -0.04 2.97 2.59 1ukyA1 CYS 130 HB3 -0.06 -0.07 0.03 -0.04 2.97 2.83 1ukyA1 PRO 131 HA -0.01 0.12 0.65 -0.51 4.44 4.69 1ukyA1 PRO 131 HB2 -0.02 -0.14 0.05 -0.04 2.28 2.13 1ukyA1 PRO 131 HB3 -0.01 0.08 0.12 -0.04 2.02 2.16 1ukyA1 PRO 131 HG2 -0.00 0.09 0.09 -0.04 2.03 2.17 1ukyA1 PRO 131 HG3 0.01 0.11 0.06 -0.04 2.03 2.16 1ukyA1 PRO 131 HD2 -0.01 0.08 0.24 -0.04 3.68 3.94 1ukyA1 PRO 131 HD3 0.00 0.19 0.23 -0.04 3.65 4.03 1ukyA1 GLU 132 H -0.08 0.21 0.21 -0.55 8.60 8.40 1ukyA1 GLU 132 HA -0.26 0.12 0.15 -0.75 4.29 3.54 1ukyA1 GLU 132 HB2 -0.23 0.06 0.17 -0.04 2.09 2.06 1ukyA1 GLU 132 HB3 -0.21 0.02 0.07 -0.04 1.99 1.83 1ukyA1 GLU 132 HG2 -0.95 -0.06 0.01 -0.04 2.34 1.31 1ukyA1 GLU 132 HG3 -1.33 0.03 0.08 -0.04 2.34 1.07 1ukyA1 ASP 133 H -0.07 0.11 -0.12 -0.55 8.40 7.77 1ukyA1 ASP 133 HA -0.03 0.11 0.48 -0.75 4.63 4.43 1ukyA1 ASP 133 HB2 -0.01 0.06 0.04 -0.04 2.71 2.76 1ukyA1 ASP 133 HB3 -0.02 0.04 0.08 -0.04 2.70 2.76 1ukyA1 ILE 134 H -0.03 0.15 -0.33 -0.55 8.25 7.49 1ukyA1 ILE 134 HA -0.00 0.08 0.50 -0.75 4.18 4.01 1ukyA1 ILE 134 HB -0.02 0.15 0.11 -0.04 1.89 2.09 1ukyA1 ILE 134 HG12 -0.01 -0.11 0.01 -0.04 1.49 1.34 1ukyA1 ILE 134 HG13 -0.01 0.03 0.04 -0.04 1.21 1.23 1ukyA1 ILE 134 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 1ukyA1 ILE 134 HD13 -0.00 0.02 -0.06 -0.04 0.88 0.80 1ukyA1 MET 135 H -0.02 0.40 -0.10 -0.55 8.47 8.19 1ukyA1 MET 135 HA 0.03 0.12 0.32 -0.75 4.52 4.24 1ukyA1 MET 135 HB2 -0.01 0.03 0.11 -0.04 2.15 2.23 1ukyA1 MET 135 HB3 0.27 0.18 -0.00 -0.04 2.03 2.44 1ukyA1 MET 135 HG2 -0.01 -0.01 -0.33 -0.04 2.63 2.23 1ukyA1 MET 135 HG3 -0.04 0.06 -0.19 -0.04 2.56 2.35 1ukyA1 MET 135 HE3 -0.12 0.02 -0.14 -0.04 2.10 1.82 1ukyA1 LEU 136 H 0.08 0.56 -0.18 -0.55 8.37 8.29 1ukyA1 LEU 136 HA 0.27 -0.02 0.29 -0.75 4.35 4.14 1ukyA1 LEU 136 HB2 0.24 0.05 0.10 -0.04 1.64 1.99 1ukyA1 LEU 136 HB3 0.08 0.08 0.14 -0.04 1.64 1.89 1ukyA1 LEU 136 HG 0.09 0.00 -0.18 -0.04 1.64 1.51 1ukyA1 LEU 136 HD13 0.20 -0.02 0.00 -0.04 0.93 1.08 1ukyA1 LEU 136 HD23 0.11 -0.00 -0.02 -0.04 0.89 0.93 1ukyA1 GLU 137 H 0.04 0.45 -0.13 -0.55 8.60 8.42 1ukyA1 GLU 137 HA 0.03 0.01 0.49 -0.75 4.29 4.07 1ukyA1 GLU 137 HB2 0.01 -0.04 0.07 -0.04 2.09 2.10 1ukyA1 GLU 137 HB3 0.02 0.03 0.14 -0.04 1.99 2.13 1ukyA1 GLU 137 HG2 0.01 0.12 0.26 -0.04 2.34 2.68 1ukyA1 GLU 137 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1ukyA1 ARG 138 H 0.02 0.55 -0.10 -0.55 8.46 8.38 1ukyA1 ARG 138 HA -0.00 -0.01 0.49 -0.75 4.34 4.07 1ukyA1 ARG 138 HB2 0.00 0.19 0.22 -0.04 1.90 2.27 1ukyA1 ARG 138 HB3 -0.02 -0.13 0.07 -0.04 1.80 1.67 1ukyA1 ARG 138 HG2 -0.02 -0.08 0.04 -0.04 1.67 1.57 1ukyA1 ARG 138 HG3 -0.01 0.10 0.08 -0.04 1.67 1.80 1ukyA1 ARG 138 HD2 -0.03 0.19 0.00 -0.04 3.22 3.34 1ukyA1 ARG 138 HD3 -0.04 -0.12 -0.02 -0.04 3.22 3.00 1ukyA1 LEU 139 H 0.03 0.62 -0.06 -0.55 8.37 8.41 1ukyA1 LEU 139 HA -0.02 -0.05 0.47 -0.75 4.35 4.00 1ukyA1 LEU 139 HB2 0.00 0.12 0.07 -0.04 1.64 1.79 1ukyA1 LEU 139 HB3 -0.05 -0.05 -0.05 -0.04 1.64 1.44 1ukyA1 LEU 139 HG 0.01 0.14 -0.10 -0.04 1.64 1.65 1ukyA1 LEU 139 HD13 -0.18 -0.02 -0.15 -0.04 0.93 0.55 1ukyA1 LEU 139 HD23 -0.05 -0.06 -0.13 -0.04 0.89 0.61 1ukyA1 LEU 140 H 0.02 0.53 -0.11 -0.55 8.37 8.26 1ukyA1 LEU 140 HA -0.01 0.07 0.48 -0.75 4.35 4.13 1ukyA1 LEU 140 HB2 0.01 0.09 0.18 -0.04 1.64 1.88 1ukyA1 LEU 140 HB3 0.01 -0.02 0.05 -0.04 1.64 1.63 1ukyA1 LEU 140 HG 0.02 0.07 0.03 -0.04 1.64 1.72 1ukyA1 LEU 140 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 1ukyA1 LEU 140 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1ukyA1 GLU 141 H 0.00 0.52 -0.07 -0.55 8.60 8.51 1ukyA1 GLU 141 HA -0.00 0.07 0.59 -0.75 4.29 4.18 1ukyA1 GLU 141 HB2 -0.00 0.15 0.21 -0.04 2.09 2.41 1ukyA1 GLU 141 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 1ukyA1 GLU 141 HG2 -0.00 0.02 0.05 -0.04 2.34 2.36 1ukyA1 GLU 141 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 1ukyA1 ARG 142 H -0.01 0.62 -0.08 -0.55 8.46 8.44 1ukyA1 ARG 142 HA -0.01 -0.03 0.40 -0.75 4.34 3.94 1ukyA1 ARG 142 HB2 -0.02 0.14 0.16 -0.04 1.90 2.14 1ukyA1 ARG 142 HB3 -0.02 0.06 0.11 -0.04 1.80 1.91 1ukyA1 ARG 142 HG2 -0.02 -0.06 0.00 -0.04 1.67 1.55 1ukyA1 ARG 142 HG3 -0.02 -0.00 0.09 -0.04 1.67 1.70 1ukyA1 ARG 142 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1ukyA1 ARG 142 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.14 1ukyA1 GLY 143 H -0.02 0.58 -0.21 -0.55 8.43 8.25 1ukyA1 GLY 143 HA2 -0.02 -0.12 0.44 -0.51 4.01 3.80 1ukyA1 GLY 143 HA3 -0.02 0.21 0.40 -0.51 4.01 4.10 1ukyA1 LYS 144 H -0.01 0.35 -0.36 -0.55 8.42 7.85 1ukyA1 LYS 144 HA -0.01 0.05 0.37 -0.75 4.32 3.97 1ukyA1 LYS 144 HB2 -0.01 0.03 0.05 -0.04 1.87 1.91 1ukyA1 LYS 144 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.71 1ukyA1 LYS 144 HG2 -0.00 0.05 0.09 -0.04 1.46 1.56 1ukyA1 LYS 144 HG3 -0.00 -0.07 0.02 -0.04 1.46 1.36 1ukyA1 LYS 144 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 1ukyA1 LYS 144 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 1ukyA1 LYS 144 HE2 -0.00 -0.01 -0.13 -0.04 2.99 2.80 1ukyA1 LYS 144 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1ukyA1 THR 145 H -0.01 0.45 0.03 -0.55 8.28 8.20 1ukyA1 THR 145 HA -0.01 0.05 0.58 -0.75 4.39 4.26 1ukyA1 THR 145 HB -0.01 -0.11 0.26 -0.04 4.32 4.41 1ukyA1 THR 145 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1ukyA1 SER 146 H -0.01 0.42 0.17 -0.55 8.46 8.49 1ukyA1 SER 146 HA -0.01 0.15 0.19 -0.75 4.49 4.06 1ukyA1 SER 146 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 1ukyA1 SER 146 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.87 1ukyA1 GLY 147 H -0.01 0.30 -0.24 -0.55 8.43 7.94 1ukyA1 GLY 147 HA2 -0.01 0.20 0.34 -0.51 4.01 4.03 1ukyA1 GLY 147 HA3 -0.01 0.06 0.46 -0.51 4.01 4.01 1ukyA1 ARG 148 H -0.01 0.02 -0.17 -0.55 8.46 7.74 1ukyA1 ARG 148 HA -0.01 0.09 0.41 -0.75 4.34 4.07 1ukyA1 ARG 148 HB2 -0.02 0.02 0.01 -0.04 1.90 1.87 1ukyA1 ARG 148 HB3 -0.02 -0.12 -0.09 -0.04 1.80 1.53 1ukyA1 ARG 148 HG2 -0.01 -0.08 0.00 -0.04 1.67 1.54 1ukyA1 ARG 148 HG3 -0.01 0.10 0.00 -0.04 1.67 1.72 1ukyA1 ARG 148 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.13 1ukyA1 ARG 148 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 1ukyA1 SER 149 H -0.01 0.12 0.13 -0.55 8.46 8.16 1ukyA1 SER 149 HA -0.01 0.17 0.25 -0.75 4.49 4.14 1ukyA1 SER 149 HB2 -0.01 0.03 0.02 -0.04 3.95 3.95 1ukyA1 SER 149 HB3 -0.01 0.08 0.12 -0.04 3.93 4.09 1ukyA1 ASP 150 H -0.02 0.04 -0.13 -0.55 8.40 7.74 1ukyA1 ASP 150 HA -0.03 0.15 0.62 -0.75 4.63 4.62 1ukyA1 ASP 150 HB2 -0.04 0.03 0.09 -0.04 2.71 2.75 1ukyA1 ASP 150 HB3 -0.02 0.08 -0.07 -0.04 2.70 2.65 1ukyA1 ASP 151 H -0.03 0.47 -0.61 -0.55 8.40 7.69 1ukyA1 ASP 151 HA -0.06 0.08 0.55 -0.75 4.63 4.44 1ukyA1 ASP 151 HB2 -0.03 0.18 0.11 -0.04 2.71 2.93 1ukyA1 ASP 151 HB3 -0.03 0.05 0.19 -0.04 2.70 2.87 1ukyA1 ASN 152 H -0.05 0.50 -0.40 -0.55 8.53 8.04 1ukyA1 ASN 152 HA -0.02 0.20 0.74 -0.75 4.76 4.93 1ukyA1 ASN 152 HB2 -0.01 -0.03 0.09 -0.04 2.88 2.88 1ukyA1 ASN 152 HB3 -0.02 0.20 -0.07 -0.04 2.79 2.86 1ukyA1 ASN 152 HD21 -0.02 0.01 0.10 -0.04 7.03 7.08 1ukyA1 ASN 152 HD22 -0.02 0.46 0.13 -0.04 7.74 8.27 1ukyA1 ILE 153 H -0.01 0.23 0.13 -0.55 8.25 8.04 1ukyA1 ILE 153 HA -0.03 0.04 0.31 -0.75 4.18 3.74 1ukyA1 ILE 153 HB 0.00 0.05 0.13 -0.04 1.89 2.03 1ukyA1 ILE 153 HG12 0.02 0.05 0.02 -0.04 1.49 1.53 1ukyA1 ILE 153 HG13 0.02 -0.01 -0.00 -0.04 1.21 1.17 1ukyA1 ILE 153 HG23 0.00 0.02 0.05 -0.04 0.93 0.96 1ukyA1 ILE 153 HD13 0.04 0.00 0.02 -0.04 0.88 0.90 1ukyA1 GLU 154 H -0.01 0.09 -0.21 -0.55 8.60 7.92 1ukyA1 GLU 154 HA -0.00 0.07 0.36 -0.75 4.29 3.96 1ukyA1 GLU 154 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 1ukyA1 GLU 154 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 1ukyA1 GLU 154 HG2 -0.00 0.00 0.05 -0.04 2.34 2.36 1ukyA1 GLU 154 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 1ukyA1 SER 155 H -0.03 0.07 -0.05 -0.55 8.46 7.91 1ukyA1 SER 155 HA -0.03 0.12 0.61 -0.75 4.49 4.43 1ukyA1 SER 155 HB2 -0.04 0.05 0.24 -0.04 3.95 4.16 1ukyA1 SER 155 HB3 -0.04 0.01 0.16 -0.04 3.93 4.02 1ukyA1 ILE 156 H -0.09 0.60 -0.02 -0.55 8.25 8.19 1ukyA1 ILE 156 HA -0.31 -0.01 0.39 -0.75 4.18 3.49 1ukyA1 ILE 156 HB -0.12 0.06 0.09 -0.04 1.89 1.89 1ukyA1 ILE 156 HG12 -0.08 -0.01 -0.62 -0.04 1.49 0.74 1ukyA1 ILE 156 HG13 -0.11 -0.04 -0.18 -0.04 1.21 0.83 1ukyA1 ILE 156 HG23 -0.57 -0.02 -0.11 -0.04 0.93 0.19 1ukyA1 ILE 156 HD13 -0.15 -0.00 -0.01 -0.04 0.88 0.68 1ukyA1 LYS 157 H -0.05 0.59 -0.12 -0.55 8.42 8.28 1ukyA1 LYS 157 HA 0.10 -0.06 0.39 -0.75 4.32 4.00 1ukyA1 LYS 157 HB2 0.02 0.15 0.20 -0.04 1.87 2.20 1ukyA1 LYS 157 HB3 0.06 -0.05 0.07 -0.04 1.79 1.83 1ukyA1 LYS 157 HG2 0.11 -0.08 0.05 -0.04 1.46 1.50 1ukyA1 LYS 157 HG3 0.03 0.20 0.14 -0.04 1.46 1.79 1ukyA1 LYS 157 HD2 0.03 0.04 0.05 -0.04 1.69 1.76 1ukyA1 LYS 157 HD3 0.05 -0.03 0.03 -0.04 1.68 1.69 1ukyA1 LYS 157 HE2 0.05 -0.04 0.00 -0.04 2.99 2.97 1ukyA1 LYS 157 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1ukyA1 LYS 158 H -0.02 0.42 -0.09 -0.55 8.42 8.18 1ukyA1 LYS 158 HA 0.03 -0.05 0.52 -0.75 4.32 4.06 1ukyA1 LYS 158 HB2 -0.02 0.10 0.13 -0.04 1.87 2.05 1ukyA1 LYS 158 HB3 0.00 0.24 0.02 -0.04 1.79 2.01 1ukyA1 LYS 158 HG2 0.01 -0.05 0.10 -0.04 1.46 1.48 1ukyA1 LYS 158 HG3 0.01 -0.11 0.11 -0.04 1.46 1.42 1ukyA1 LYS 158 HD2 -0.01 0.11 -0.00 -0.04 1.69 1.75 1ukyA1 LYS 158 HD3 -0.00 0.05 0.09 -0.04 1.68 1.77 1ukyA1 LYS 158 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 1ukyA1 LYS 158 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 1ukyA1 ARG 159 H -0.08 0.71 -0.01 -0.55 8.46 8.53 1ukyA1 ARG 159 HA 0.02 0.06 0.59 -0.75 4.34 4.26 1ukyA1 ARG 159 HB2 -0.24 0.10 0.23 -0.04 1.90 1.94 1ukyA1 ARG 159 HB3 -0.09 -0.14 0.09 -0.04 1.80 1.62 1ukyA1 ARG 159 HG2 -0.04 -0.09 0.07 -0.04 1.67 1.57 1ukyA1 ARG 159 HG3 -0.06 0.13 0.07 -0.04 1.67 1.78 1ukyA1 ARG 159 HD2 -0.07 0.02 -0.07 -0.04 3.22 3.07 1ukyA1 ARG 159 HD3 -0.15 0.02 -0.23 -0.04 3.22 2.82 1ukyA1 PHE 160 H -0.12 0.68 0.04 -0.55 8.34 8.39 1ukyA1 PHE 160 HA 0.16 -0.05 0.51 -0.75 4.62 4.49 1ukyA1 PHE 160 HB2 0.05 0.15 0.22 -0.04 3.15 3.54 1ukyA1 PHE 160 HB3 0.09 -0.07 0.06 -0.04 3.06 3.10 1ukyA1 PHE 160 HD2 0.05 -0.02 0.01 -0.04 7.28 7.27 1ukyA1 PHE 160 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.32 1ukyA1 PHE 160 HZ -0.01 -0.05 -0.22 -0.04 7.32 7.00 1ukyA1 ASN 161 H 0.17 0.65 -0.04 -0.55 8.53 8.76 1ukyA1 ASN 161 HA 0.11 -0.04 0.44 -0.75 4.76 4.51 1ukyA1 ASN 161 HB2 0.07 0.23 0.27 -0.04 2.88 3.40 1ukyA1 ASN 161 HB3 0.05 -0.06 0.04 -0.04 2.79 2.77 1ukyA1 ASN 161 HD21 0.05 -0.07 -0.02 -0.04 7.03 6.95 1ukyA1 ASN 161 HD22 0.04 0.01 -0.03 -0.04 7.74 7.73 1ukyA1 THR 162 H 0.10 0.60 -0.06 -0.55 8.28 8.37 1ukyA1 THR 162 HA 0.04 -0.03 0.46 -0.75 4.39 4.10 1ukyA1 THR 162 HB 0.08 0.07 0.27 -0.04 4.32 4.70 1ukyA1 THR 162 HG23 0.04 -0.04 0.05 -0.04 1.22 1.24 1ukyA1 PHE 163 H 0.26 0.64 -0.08 -0.55 8.34 8.61 1ukyA1 PHE 163 HA 0.06 -0.07 0.44 -0.75 4.62 4.29 1ukyA1 PHE 163 HB2 0.11 0.04 0.21 -0.04 3.15 3.48 1ukyA1 PHE 163 HB3 0.16 0.18 0.31 -0.04 3.06 3.67 1ukyA1 PHE 163 HD2 0.11 0.04 0.03 -0.04 7.28 7.41 1ukyA1 PHE 163 HE2 0.16 0.00 -0.10 -0.04 7.38 7.40 1ukyA1 PHE 163 HZ 0.35 -0.00 -0.07 -0.04 7.32 7.56 1ukyA1 LYS 164 H 0.05 0.60 -0.01 -0.55 8.42 8.50 1ukyA1 LYS 164 HA -0.36 -0.04 0.44 -0.75 4.32 3.60 1ukyA1 LYS 164 HB2 -0.00 0.12 0.21 -0.04 1.87 2.15 1ukyA1 LYS 164 HB3 -0.06 -0.01 0.04 -0.04 1.79 1.72 1ukyA1 LYS 164 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.44 1ukyA1 LYS 164 HG3 -0.05 -0.06 0.07 -0.04 1.46 1.37 1ukyA1 LYS 164 HD2 0.23 -0.03 0.14 -0.04 1.69 1.99 1ukyA1 LYS 164 HD3 0.12 0.09 -0.05 -0.04 1.68 1.80 1ukyA1 LYS 164 HE2 0.09 -0.05 0.05 -0.04 2.99 3.02 1ukyA1 LYS 164 HE3 0.02 -0.05 0.04 -0.04 2.99 2.96 1ukyA1 GLU 165 H -0.03 0.63 0.03 -0.55 8.60 8.69 1ukyA1 GLU 165 HA -0.06 0.05 0.46 -0.75 4.29 3.99 1ukyA1 GLU 165 HB2 -0.01 0.11 0.21 -0.04 2.09 2.36 1ukyA1 GLU 165 HB3 -0.02 -0.06 -0.03 -0.04 1.99 1.83 1ukyA1 GLU 165 HG2 -0.02 -0.03 0.07 -0.04 2.34 2.31 1ukyA1 GLU 165 HG3 -0.01 0.04 0.10 -0.04 2.34 2.42 1ukyA1 THR 166 H -0.05 0.68 0.12 -0.55 8.28 8.49 1ukyA1 THR 166 HA -0.05 0.08 0.87 -0.75 4.39 4.54 1ukyA1 THR 166 HB -0.00 0.13 0.23 -0.04 4.32 4.63 1ukyA1 THR 166 HG23 -0.03 0.02 0.07 -0.04 1.22 1.24 1ukyA1 SER 167 H -0.07 0.35 0.23 -0.55 8.46 8.42 1ukyA1 SER 167 HA -0.03 0.08 0.36 -0.75 4.49 4.15 1ukyA1 SER 167 HB2 0.09 0.08 0.20 -0.04 3.95 4.28 1ukyA1 SER 167 HB3 0.18 -0.10 0.06 -0.04 3.93 4.04 1ukyA1 MET 168 H -0.32 0.55 0.05 -0.55 8.47 8.20 1ukyA1 MET 168 HA -0.20 -0.07 0.37 -0.75 4.52 3.87 1ukyA1 MET 168 HB2 -0.25 0.42 0.24 -0.04 2.15 2.52 1ukyA1 MET 168 HB3 -0.17 -0.07 0.04 -0.04 2.03 1.79 1ukyA1 MET 168 HG2 -1.00 0.07 -0.03 -0.04 2.63 1.63 1ukyA1 MET 168 HG3 -0.31 -0.02 0.04 -0.04 2.56 2.24 1ukyA1 MET 168 HE3 -0.11 -0.01 -0.01 -0.04 2.10 1.92 1ukyA1 PRO 169 HA -0.06 0.01 0.44 -0.51 4.44 4.32 1ukyA1 PRO 169 HB2 -0.08 0.05 0.02 -0.04 2.28 2.23 1ukyA1 PRO 169 HB3 -0.07 -0.01 0.08 -0.04 2.02 1.98 1ukyA1 PRO 169 HG2 -0.07 0.25 0.09 -0.04 2.03 2.26 1ukyA1 PRO 169 HG3 -0.07 -0.01 0.05 -0.04 2.03 1.96 1ukyA1 PRO 169 HD2 -0.10 0.08 -0.74 -0.04 3.68 2.87 1ukyA1 PRO 169 HD3 -0.12 0.27 -0.03 -0.04 3.65 3.73 1ukyA1 VAL 170 H -0.06 0.49 -0.46 -0.55 8.24 7.67 1ukyA1 VAL 170 HA -0.04 0.01 0.31 -0.75 4.13 3.66 1ukyA1 VAL 170 HB 0.01 0.23 0.01 -0.04 2.12 2.33 1ukyA1 VAL 170 HG13 0.14 -0.01 -0.14 -0.04 0.97 0.92 1ukyA1 VAL 170 HG23 -0.09 -0.01 -0.29 -0.04 0.95 0.52 1ukyA1 ILE 171 H -0.05 0.41 -0.14 -0.55 8.25 7.92 1ukyA1 ILE 171 HA 0.02 0.03 0.37 -0.75 4.18 3.84 1ukyA1 ILE 171 HB -0.22 0.17 0.13 -0.04 1.89 1.93 1ukyA1 ILE 171 HG12 -0.07 0.16 0.03 -0.04 1.49 1.56 1ukyA1 ILE 171 HG13 -0.38 -0.07 -0.06 -0.04 1.21 0.66 1ukyA1 ILE 171 HG23 -0.58 -0.01 -0.18 -0.04 0.93 0.12 1ukyA1 ILE 171 HD13 -0.04 -0.03 -0.14 -0.04 0.88 0.64 1ukyA1 GLU 172 H -0.07 0.45 -0.10 -0.55 8.60 8.33 1ukyA1 GLU 172 HA -0.05 0.03 0.40 -0.75 4.29 3.91 1ukyA1 GLU 172 HB2 -0.03 0.13 0.07 -0.04 2.09 2.22 1ukyA1 GLU 172 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.93 1ukyA1 GLU 172 HG2 -0.05 -0.03 -0.02 -0.04 2.34 2.20 1ukyA1 GLU 172 HG3 -0.08 0.09 -0.07 -0.04 2.34 2.25 1ukyA1 TYR 173 H 0.05 0.43 -0.29 -0.55 8.29 7.93 1ukyA1 TYR 173 HA -0.12 0.04 0.56 -0.75 4.56 4.28 1ukyA1 TYR 173 HB2 -0.19 -0.01 0.10 -0.04 3.06 2.91 1ukyA1 TYR 173 HB3 -0.33 0.11 0.18 -0.04 2.98 2.91 1ukyA1 TYR 173 HD2 -0.70 0.00 -0.02 -0.04 7.15 6.39 1ukyA1 TYR 173 HE2 -0.31 0.01 -0.06 -0.04 6.85 6.45 1ukyA1 PHE 174 H 0.05 0.52 -0.06 -0.55 8.34 8.31 1ukyA1 PHE 174 HA -0.28 0.08 0.40 -0.75 4.62 4.07 1ukyA1 PHE 174 HB2 -0.01 0.06 0.07 -0.04 3.15 3.23 1ukyA1 PHE 174 HB3 -0.01 -0.02 -0.09 -0.04 3.06 2.90 1ukyA1 PHE 174 HD2 0.01 0.06 -0.04 -0.04 7.28 7.27 1ukyA1 PHE 174 HE2 0.10 -0.03 -0.03 -0.04 7.38 7.39 1ukyA1 PHE 174 HZ 0.26 -0.01 -0.02 -0.04 7.32 7.51 1ukyA1 GLU 175 H 0.02 0.44 -0.38 -0.55 8.60 8.14 1ukyA1 GLU 175 HA 0.01 -0.05 0.48 -0.75 4.29 3.97 1ukyA1 GLU 175 HB2 -0.03 0.22 0.13 -0.04 2.09 2.37 1ukyA1 GLU 175 HB3 -0.03 0.09 0.11 -0.04 1.99 2.12 1ukyA1 GLU 175 HG2 -0.02 -0.00 -0.02 -0.04 2.34 2.26 1ukyA1 GLU 175 HG3 -0.01 -0.01 0.09 -0.04 2.34 2.37 1ukyA1 THR 176 H -0.08 0.42 -0.19 -0.55 8.28 7.88 1ukyA1 THR 176 HA -0.04 0.01 0.40 -0.75 4.39 4.01 1ukyA1 THR 176 HB -0.05 -0.06 0.08 -0.04 4.32 4.25 1ukyA1 THR 176 HG23 -0.04 0.07 0.13 -0.04 1.22 1.34 1ukyA1 LYS 177 H -0.13 0.23 -0.35 -0.55 8.42 7.62 1ukyA1 LYS 177 HA -0.05 0.09 0.62 -0.75 4.32 4.23 1ukyA1 LYS 177 HB2 -0.02 0.05 0.09 -0.04 1.87 1.94 1ukyA1 LYS 177 HB3 0.00 0.01 0.16 -0.04 1.79 1.93 1ukyA1 LYS 177 HG2 -0.11 -0.00 0.01 -0.04 1.46 1.31 1ukyA1 LYS 177 HG3 -0.36 0.03 0.01 -0.04 1.46 1.10 1ukyA1 LYS 177 HD2 -0.46 -0.05 -0.04 -0.04 1.69 1.10 1ukyA1 LYS 177 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 1ukyA1 LYS 177 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1ukyA1 LYS 177 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1ukyA1 SER 178 H -0.02 0.48 -0.62 -0.55 8.46 7.76 1ukyA1 SER 178 HA 0.00 0.01 0.36 -0.75 4.49 4.11 1ukyA1 SER 178 HB2 0.00 0.12 0.09 -0.04 3.95 4.11 1ukyA1 SER 178 HB3 -0.01 -0.07 0.18 -0.04 3.93 3.99 1ukyA1 LYS 179 H 0.05 0.46 -0.19 -0.55 8.42 8.19 1ukyA1 LYS 179 HA 0.05 0.27 0.83 -0.75 4.32 4.72 1ukyA1 LYS 179 HB2 0.14 0.01 0.01 -0.04 1.87 1.99 1ukyA1 LYS 179 HB3 0.04 -0.20 0.14 -0.04 1.79 1.72 1ukyA1 LYS 179 HG2 0.06 0.14 0.04 -0.04 1.46 1.66 1ukyA1 LYS 179 HG3 0.07 0.19 -0.09 -0.04 1.46 1.60 1ukyA1 LYS 179 HD2 0.23 -0.11 -0.02 -0.04 1.69 1.75 1ukyA1 LYS 179 HD3 0.01 -0.14 -0.11 -0.04 1.68 1.40 1ukyA1 LYS 179 HE2 0.06 0.23 0.01 -0.04 2.99 3.25 1ukyA1 LYS 179 HE3 0.10 -0.05 0.02 -0.04 2.99 3.01 1ukyA1 VAL 180 H 0.04 0.14 -0.20 -0.55 8.24 7.67 1ukyA1 VAL 180 HA 0.07 0.22 0.90 -0.75 4.13 4.57 1ukyA1 VAL 180 HB 0.02 -0.01 0.01 -0.04 2.12 2.10 1ukyA1 VAL 180 HG13 0.02 -0.03 -0.23 -0.04 0.97 0.70 1ukyA1 VAL 180 HG23 0.06 0.03 -0.34 -0.04 0.95 0.66 1ukyA1 VAL 181 H 0.09 0.59 0.26 -0.55 8.24 8.64 1ukyA1 VAL 181 HA -0.01 0.13 0.73 -0.75 4.13 4.22 1ukyA1 VAL 181 HB 0.06 -0.08 0.19 -0.04 2.12 2.25 1ukyA1 VAL 181 HG13 -0.07 0.01 -0.08 -0.04 0.97 0.78 1ukyA1 VAL 181 HG23 -0.18 0.04 -0.14 -0.04 0.95 0.63 1ukyA1 ARG 182 H 0.03 0.18 0.09 -0.55 8.46 8.21 1ukyA1 ARG 182 HA 0.10 0.21 0.85 -0.75 4.34 4.75 1ukyA1 ARG 182 HB2 0.07 0.01 0.10 -0.04 1.90 2.04 1ukyA1 ARG 182 HB3 0.13 -0.04 0.04 -0.04 1.80 1.89 1ukyA1 ARG 182 HG2 0.42 -0.01 -0.09 -0.04 1.67 1.94 1ukyA1 ARG 182 HG3 0.11 0.03 -0.13 -0.04 1.67 1.65 1ukyA1 ARG 182 HD2 0.10 0.03 -0.04 -0.04 3.22 3.27 1ukyA1 ARG 182 HD3 0.25 -0.05 -0.04 -0.04 3.22 3.34 1ukyA1 VAL 183 H -0.14 0.66 0.40 -0.55 8.24 8.60 1ukyA1 VAL 183 HA -0.02 0.13 0.66 -0.75 4.13 4.15 1ukyA1 VAL 183 HB -0.34 -0.05 -0.08 -0.04 2.12 1.61 1ukyA1 VAL 183 HG13 0.11 0.03 -0.11 -0.04 0.97 0.95 1ukyA1 VAL 183 HG23 -0.09 0.01 -0.30 -0.04 0.95 0.53 1ukyA1 ARG 184 H 0.03 0.15 0.10 -0.55 8.46 8.19 1ukyA1 ARG 184 HA 0.02 0.22 0.71 -0.75 4.34 4.54 1ukyA1 ARG 184 HB2 0.03 0.01 0.09 -0.04 1.90 1.99 1ukyA1 ARG 184 HB3 0.02 -0.07 0.03 -0.04 1.80 1.75 1ukyA1 ARG 184 HG2 0.02 0.02 -0.01 -0.04 1.67 1.66 1ukyA1 ARG 184 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.58 1ukyA1 ARG 184 HD2 0.02 0.04 -0.02 -0.04 3.22 3.21 1ukyA1 ARG 184 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1ukyA1 CYS 185 H 0.03 0.50 0.24 -0.55 8.50 8.72 1ukyA1 CYS 185 HA 0.05 0.13 0.63 -0.75 4.58 4.64 1ukyA1 CYS 185 HB2 -0.06 0.22 0.12 -0.04 2.97 3.21 1ukyA1 CYS 185 HB3 0.01 0.01 -0.12 -0.04 2.97 2.83 1ukyA1 ASP 186 H 0.01 0.06 -0.11 -0.55 8.40 7.82 1ukyA1 ASP 186 HA -0.00 0.17 0.29 -0.75 4.63 4.33 1ukyA1 ASP 186 HB2 0.00 0.02 0.19 -0.04 2.71 2.89 1ukyA1 ASP 186 HB3 -0.00 -0.06 0.11 -0.04 2.70 2.71 1ukyA1 ARG 187 H 0.01 0.44 -0.36 -0.55 8.46 8.00 1ukyA1 ARG 187 HA 0.01 0.16 0.79 -0.75 4.34 4.55 1ukyA1 ARG 187 HB2 0.03 0.06 -0.16 -0.04 1.90 1.79 1ukyA1 ARG 187 HB3 0.02 -0.14 0.06 -0.04 1.80 1.70 1ukyA1 ARG 187 HG2 0.02 0.06 -0.13 -0.04 1.67 1.58 1ukyA1 ARG 187 HG3 0.02 -0.09 -0.43 -0.04 1.67 1.13 1ukyA1 ARG 187 HD2 0.03 -0.01 -0.18 -0.04 3.22 3.02 1ukyA1 ARG 187 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 1ukyA1 SER 188 H 0.01 0.09 0.12 -0.55 8.46 8.13 1ukyA1 SER 188 HA -0.00 0.17 0.47 -0.75 4.49 4.37 1ukyA1 SER 188 HB2 0.01 0.01 0.16 -0.04 3.95 4.08 1ukyA1 SER 188 HB3 0.01 0.12 0.13 -0.04 3.93 4.15 1ukyA1 VAL 189 H -0.01 0.18 0.18 -0.55 8.24 8.04 1ukyA1 VAL 189 HA -0.01 0.14 0.38 -0.75 4.13 3.88 1ukyA1 VAL 189 HB -0.02 -0.04 0.15 -0.04 2.12 2.17 1ukyA1 VAL 189 HG13 -0.05 0.02 -0.09 -0.04 0.97 0.80 1ukyA1 VAL 189 HG23 -0.04 0.02 0.08 -0.04 0.95 0.97 1ukyA1 GLU 190 H 0.02 0.08 -0.12 -0.55 8.60 8.03 1ukyA1 GLU 190 HA 0.09 0.13 0.40 -0.75 4.29 4.17 1ukyA1 GLU 190 HB2 0.03 -0.04 0.09 -0.04 2.09 2.12 1ukyA1 GLU 190 HB3 0.05 0.08 -0.03 -0.04 1.99 2.05 1ukyA1 GLU 190 HG2 0.00 -0.06 -0.02 -0.04 2.34 2.22 1ukyA1 GLU 190 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 1ukyA1 ASP 191 H 0.04 0.00 -0.26 -0.55 8.40 7.64 1ukyA1 ASP 191 HA 0.05 0.14 0.60 -0.75 4.63 4.66 1ukyA1 ASP 191 HB2 0.03 -0.06 0.06 -0.04 2.71 2.69 1ukyA1 ASP 191 HB3 0.03 0.06 0.01 -0.04 2.70 2.76 1ukyA1 VAL 192 H 0.06 0.74 -0.17 -0.55 8.24 8.33 1ukyA1 VAL 192 HA 0.08 0.04 0.49 -0.75 4.13 3.99 1ukyA1 VAL 192 HB 0.06 0.06 0.12 -0.04 2.12 2.32 1ukyA1 VAL 192 HG13 0.16 0.00 -0.07 -0.04 0.97 1.02 1ukyA1 VAL 192 HG23 0.03 0.08 -0.09 -0.04 0.95 0.92 1ukyA1 TYR 193 H 0.20 0.59 -0.11 -0.55 8.29 8.41 1ukyA1 TYR 193 HA 0.07 -0.04 0.20 -0.75 4.56 4.03 1ukyA1 TYR 193 HB2 0.03 0.05 0.10 -0.04 3.06 3.20 1ukyA1 TYR 193 HB3 0.04 0.11 0.10 -0.04 2.98 3.18 1ukyA1 TYR 193 HD2 0.06 -0.01 -0.03 -0.04 7.15 7.12 1ukyA1 TYR 193 HE2 0.09 0.03 -0.08 -0.04 6.85 6.84 1ukyA1 LYS 194 H 0.09 0.33 -0.37 -0.55 8.42 7.92 1ukyA1 LYS 194 HA -0.08 0.02 0.34 -0.75 4.32 3.86 1ukyA1 LYS 194 HB2 0.02 0.09 0.13 -0.04 1.87 2.08 1ukyA1 LYS 194 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 1ukyA1 LYS 194 HG2 0.08 0.40 0.19 -0.04 1.46 2.10 1ukyA1 LYS 194 HG3 0.04 -0.07 0.03 -0.04 1.46 1.43 1ukyA1 LYS 194 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.67 1ukyA1 LYS 194 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1ukyA1 LYS 194 HE2 0.07 -0.06 -0.25 -0.04 2.99 2.72 1ukyA1 LYS 194 HE3 0.24 0.02 -0.02 -0.04 2.99 3.19 1ukyA1 ASP 195 H 0.02 0.39 -0.17 -0.55 8.40 8.09 1ukyA1 ASP 195 HA -0.02 0.05 0.48 -0.75 4.63 4.39 1ukyA1 ASP 195 HB2 0.03 0.08 0.09 -0.04 2.71 2.87 1ukyA1 ASP 195 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.67 1ukyA1 VAL 196 H 0.02 0.49 -0.11 -0.55 8.24 8.08 1ukyA1 VAL 196 HA -0.02 0.01 0.44 -0.75 4.13 3.80 1ukyA1 VAL 196 HB -0.02 0.15 0.13 -0.04 2.12 2.34 1ukyA1 VAL 196 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 1ukyA1 VAL 196 HG23 0.25 0.00 -0.09 -0.04 0.95 1.08 1ukyA1 GLN 197 H -0.25 0.66 -0.12 -0.55 8.47 8.20 1ukyA1 GLN 197 HA -0.09 0.01 0.30 -0.75 4.36 3.82 1ukyA1 GLN 197 HB2 -0.19 0.16 0.20 -0.04 2.15 2.27 1ukyA1 GLN 197 HB3 -0.05 -0.02 -0.01 -0.04 2.02 1.90 1ukyA1 GLN 197 HG2 -0.15 -0.03 -0.01 -0.04 2.40 2.17 1ukyA1 GLN 197 HG3 -1.06 0.09 0.01 -0.04 2.39 1.38 1ukyA1 GLN 197 HE21 0.05 0.00 -0.03 -0.04 6.97 6.95 1ukyA1 GLN 197 HE22 0.14 0.02 -0.04 -0.04 7.69 7.77 1ukyA1 ASP 198 H -0.06 0.52 -0.06 -0.55 8.40 8.25 1ukyA1 ASP 198 HA -0.02 -0.00 0.40 -0.75 4.63 4.25 1ukyA1 ASP 198 HB2 -0.03 0.10 0.17 -0.04 2.71 2.91 1ukyA1 ASP 198 HB3 -0.03 0.06 0.15 -0.04 2.70 2.84 1ukyA1 ALA 199 H -0.05 0.55 -0.20 -0.55 8.40 8.15 1ukyA1 ALA 199 HA -0.09 -0.00 0.34 -0.75 4.34 3.83 1ukyA1 ALA 199 HB3 -0.07 0.01 0.03 -0.04 1.41 1.35 1ukyA1 ILE 200 H -0.05 0.59 -0.10 -0.55 8.25 8.14 1ukyA1 ILE 200 HA 0.01 0.03 0.49 -0.75 4.18 3.96 1ukyA1 ILE 200 HB -0.11 0.09 0.10 -0.04 1.89 1.93 1ukyA1 ILE 200 HG12 0.01 -0.02 -0.08 -0.04 1.49 1.35 1ukyA1 ILE 200 HG13 0.23 -0.01 -0.10 -0.04 1.21 1.29 1ukyA1 ILE 200 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 1ukyA1 ILE 200 HD13 -0.10 0.01 -0.09 -0.04 0.88 0.66 1ukyA1 ARG 201 H 0.01 0.59 -0.12 -0.55 8.46 8.39 1ukyA1 ARG 201 HA 0.07 -0.01 0.26 -0.75 4.34 3.91 1ukyA1 ARG 201 HB2 0.01 0.04 0.16 -0.04 1.90 2.07 1ukyA1 ARG 201 HB3 0.02 -0.05 0.06 -0.04 1.80 1.78 1ukyA1 ARG 201 HG2 0.12 -0.05 0.01 -0.04 1.67 1.71 1ukyA1 ARG 201 HG3 0.06 0.32 0.03 -0.04 1.67 2.04 1ukyA1 ARG 201 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.19 1ukyA1 ARG 201 HD3 0.08 -0.02 -0.03 -0.04 3.22 3.20 1ukyA1 ASP 202 H -0.04 0.55 -0.13 -0.55 8.40 8.23 1ukyA1 ASP 202 HA -0.04 0.02 0.32 -0.75 4.63 4.17 1ukyA1 ASP 202 HB2 -0.09 0.13 0.14 -0.04 2.71 2.85 1ukyA1 ASP 202 HB3 -0.09 -0.06 0.01 -0.04 2.70 2.53 1ukyA1 SER 203 H -0.15 0.34 -0.33 -0.55 8.46 7.78 1ukyA1 SER 203 HA -0.22 0.11 0.59 -0.75 4.49 4.22 1ukyA1 SER 203 HB2 -0.71 -0.01 0.04 -0.04 3.95 3.23 1ukyA1 SER 203 HB3 -1.11 -0.06 0.08 -0.04 3.93 2.80 1ukyA1 LEU 204 H -0.01 0.40 -0.32 -0.55 8.37 7.90 1ukyA1 LEU 204 HA 0.07 0.13 0.59 -0.75 4.35 4.38 1ukyA1 LEU 204 HB2 0.06 0.02 0.06 -0.04 1.64 1.74 1ukyA1 LEU 204 HB3 0.09 -0.05 0.04 -0.04 1.64 1.68 1ukyA1 LEU 204 HG 0.11 0.39 -0.06 -0.04 1.64 2.04 1ukyA1 LEU 204 HD13 0.16 -0.04 -0.08 -0.04 0.93 0.93 1ukyA1 LEU 204 HD23 0.28 -0.01 -0.15 -0.04 0.89 0.96