============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 10 1.000 -10.652 -8.042 -1.766 -99.200 -91.000 HIS 18 0.900 -11.348 -13.395 -5.310 -99.200 -91.000 HIS 26 0.900 -17.726 -20.172 -2.422 -99.200 -91.000 HIS 33 0.900 -9.820 -19.496 1.229 -99.200 -91.000 PHE 36 1.000 -0.331 -11.843 1.390 -99.200 -91.000 PHE 46 1.000 -15.412 -20.332 -6.498 -99.200 -91.000 TYR 48 0.840 -11.165 -23.367 -5.936 -99.200 -91.000 TRP 59 1.040 -2.573 -18.258 -2.104 -99.200 -91.000 TRP6 59 1.020 -1.725 -17.591 -4.245 -99.200 -91.000 TYR 67 0.840 -3.113 -15.661 -8.309 -99.200 -91.000 TYR 74 0.840 3.648 -17.542 -9.088 -99.200 -91.000 PHE 82 1.000 -8.234 -6.280 -12.066 -99.200 -91.000 TYR 97 0.840 -7.702 -5.737 2.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lc2A17 GLY 1 HA2 0.01 -0.03 0.16 -0.51 4.01 3.64 1lc2A17 GLY 1 HA3 0.02 -0.03 0.18 -0.51 4.01 3.67 1lc2A17 ASP 2 H 0.02 0.07 0.09 -0.55 8.40 8.03 1lc2A17 ASP 2 HA 0.02 0.16 0.38 -0.75 4.63 4.44 1lc2A17 ASP 2 HB2 0.01 -0.20 0.06 -0.04 2.71 2.55 1lc2A17 ASP 2 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 1lc2A17 VAL 3 H 0.04 0.22 0.16 -0.55 8.24 8.10 1lc2A17 VAL 3 HA 0.12 0.15 0.42 -0.75 4.13 4.07 1lc2A17 VAL 3 HB 0.09 0.15 -0.04 -0.04 2.12 2.27 1lc2A17 VAL 3 HG13 0.04 0.01 0.08 -0.04 0.97 1.06 1lc2A17 VAL 3 HG23 0.14 0.01 -0.04 -0.04 0.95 1.02 1lc2A17 GLU 4 H 0.02 0.13 -0.15 -0.55 8.60 8.05 1lc2A17 GLU 4 HA -0.02 0.11 0.40 -0.75 4.29 4.02 1lc2A17 GLU 4 HB2 0.00 -0.05 0.06 -0.04 2.09 2.06 1lc2A17 GLU 4 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.98 1lc2A17 GLU 4 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 1lc2A17 GLU 4 HG3 -0.00 0.06 0.03 -0.04 2.34 2.39 1lc2A17 LYS 5 H 0.01 0.18 -0.27 -0.55 8.42 7.79 1lc2A17 LYS 5 HA -0.01 0.08 0.48 -0.75 4.32 4.12 1lc2A17 LYS 5 HB2 0.02 0.14 0.06 -0.04 1.87 2.05 1lc2A17 LYS 5 HB3 0.01 0.00 0.05 -0.04 1.79 1.81 1lc2A17 LYS 5 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1lc2A17 LYS 5 HG3 0.01 -0.13 0.10 -0.04 1.46 1.40 1lc2A17 LYS 5 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1lc2A17 LYS 5 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1lc2A17 LYS 5 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 1lc2A17 LYS 5 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 1lc2A17 GLY 6 H 0.01 0.34 -0.47 -0.55 8.43 7.76 1lc2A17 GLY 6 HA2 0.05 -0.05 -0.04 -0.51 4.01 3.46 1lc2A17 GLY 6 HA3 0.11 0.25 -0.05 -0.51 4.01 3.80 1lc2A17 LYS 7 H -0.24 0.63 0.04 -0.55 8.42 8.30 1lc2A17 LYS 7 HA -1.26 0.02 0.56 -0.75 4.32 2.89 1lc2A17 LYS 7 HB2 -0.36 -0.00 0.08 -0.04 1.87 1.55 1lc2A17 LYS 7 HB3 -0.64 0.01 0.09 -0.04 1.79 1.20 1lc2A17 LYS 7 HG2 -0.12 0.09 0.16 -0.04 1.46 1.55 1lc2A17 LYS 7 HG3 -0.12 0.05 0.02 -0.04 1.46 1.37 1lc2A17 LYS 7 HD2 -0.04 0.03 0.00 -0.04 1.69 1.64 1lc2A17 LYS 7 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1lc2A17 LYS 7 HE2 -0.02 -0.09 0.03 -0.04 2.99 2.87 1lc2A17 LYS 7 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.96 1lc2A17 LYS 8 H -0.12 0.35 -0.29 -0.55 8.42 7.80 1lc2A17 LYS 8 HA -0.05 0.05 0.45 -0.75 4.32 4.02 1lc2A17 LYS 8 HB2 -0.03 0.09 0.18 -0.04 1.87 2.07 1lc2A17 LYS 8 HB3 -0.02 -0.01 -0.02 -0.04 1.79 1.69 1lc2A17 LYS 8 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.40 1lc2A17 LYS 8 HG3 -0.04 0.09 0.08 -0.04 1.46 1.54 1lc2A17 LYS 8 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1lc2A17 LYS 8 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.54 1lc2A17 LYS 8 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1lc2A17 LYS 8 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1lc2A17 ILE 9 H -0.03 0.65 -0.02 -0.55 8.25 8.31 1lc2A17 ILE 9 HA -0.00 0.05 0.39 -0.75 4.18 3.86 1lc2A17 ILE 9 HB 0.02 0.02 0.11 -0.04 1.89 1.99 1lc2A17 ILE 9 HG12 0.05 0.01 0.01 -0.04 1.49 1.52 1lc2A17 ILE 9 HG13 0.06 -0.01 -0.05 -0.04 1.21 1.16 1lc2A17 ILE 9 HG23 0.06 0.01 0.03 -0.04 0.93 0.99 1lc2A17 ILE 9 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.85 1lc2A17 PHE 10 H 0.03 0.58 -0.23 -0.55 8.34 8.17 1lc2A17 PHE 10 HA -0.02 0.00 0.49 -0.75 4.62 4.34 1lc2A17 PHE 10 HB2 -0.03 0.11 0.13 -0.04 3.15 3.32 1lc2A17 PHE 10 HB3 -0.30 0.11 0.19 -0.04 3.06 3.03 1lc2A17 PHE 10 HD2 0.08 0.07 -0.14 -0.04 7.28 7.25 1lc2A17 PHE 10 HE2 -0.06 -0.02 -0.16 -0.04 7.38 7.10 1lc2A17 PHE 10 HZ -0.09 0.03 -0.23 -0.04 7.32 6.99 1lc2A17 VAL 11 H 0.06 0.70 -0.06 -0.55 8.24 8.39 1lc2A17 VAL 11 HA 0.06 -0.08 0.34 -0.75 4.13 3.69 1lc2A17 VAL 11 HB -0.00 0.15 0.19 -0.04 2.12 2.42 1lc2A17 VAL 11 HG13 0.00 -0.01 0.03 -0.04 0.97 0.95 1lc2A17 VAL 11 HG23 0.07 -0.01 0.07 -0.04 0.95 1.03 1lc2A17 GLN 12 H -0.06 0.16 -0.90 -0.55 8.47 7.12 1lc2A17 GLN 12 HA -0.05 0.10 0.53 -0.75 4.36 4.19 1lc2A17 GLN 12 HB2 -0.02 0.11 0.02 -0.04 2.15 2.22 1lc2A17 GLN 12 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 1lc2A17 GLN 12 HG2 -0.01 -0.00 -0.05 -0.04 2.40 2.29 1lc2A17 GLN 12 HG3 -0.02 0.00 0.02 -0.04 2.39 2.35 1lc2A17 GLN 12 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 1lc2A17 GLN 12 HE22 -0.00 -0.04 -0.05 -0.04 7.69 7.56 1lc2A17 LYS 13 H -0.15 0.49 0.17 -0.55 8.42 8.38 1lc2A17 LYS 13 HA -0.26 0.15 0.71 -0.75 4.32 4.16 1lc2A17 LYS 13 HB2 -0.07 0.04 0.04 -0.04 1.87 1.84 1lc2A17 LYS 13 HB3 -0.47 -0.00 0.15 -0.04 1.79 1.42 1lc2A17 LYS 13 HG2 -0.01 -0.04 -0.50 -0.04 1.46 0.86 1lc2A17 LYS 13 HG3 0.15 -0.07 -0.07 -0.04 1.46 1.43 1lc2A17 LYS 13 HD2 0.08 -0.04 0.04 -0.04 1.69 1.74 1lc2A17 LYS 13 HD3 -0.12 0.08 0.17 -0.04 1.68 1.77 1lc2A17 LYS 13 HE2 0.06 -0.08 -0.03 -0.04 2.99 2.90 1lc2A17 LYS 13 HE3 0.05 -0.03 0.02 -0.04 2.99 2.99 1lc2A17 CYS 14 H -0.40 0.49 0.28 -0.55 8.50 8.32 1lc2A17 CYS 14 HA -0.38 0.16 0.85 -0.75 4.58 4.45 1lc2A17 CYS 14 HB2 -2.21 0.04 0.17 -0.04 2.97 0.93 1lc2A17 CYS 14 HB3 -1.37 -0.05 0.02 -0.04 2.97 1.53 1lc2A17 ALA 15 H -0.49 0.64 0.14 -0.55 8.40 8.14 1lc2A17 ALA 15 HA -0.01 0.07 0.10 -0.75 4.34 3.75 1lc2A17 ALA 15 HB3 0.08 0.02 0.04 -0.04 1.41 1.51 1lc2A17 GLN 16 H -0.18 -0.06 -0.89 -0.55 8.47 6.79 1lc2A17 GLN 16 HA -0.07 0.17 0.68 -0.75 4.36 4.39 1lc2A17 GLN 16 HB2 -0.09 0.02 -0.12 -0.04 2.15 1.92 1lc2A17 GLN 16 HB3 -0.09 0.05 -0.04 -0.04 2.02 1.90 1lc2A17 GLN 16 HG2 -0.15 0.09 -0.12 -0.04 2.40 2.18 1lc2A17 GLN 16 HG3 -0.18 -0.11 -0.39 -0.04 2.39 1.68 1lc2A17 GLN 16 HE21 -0.17 0.00 -0.08 -0.04 6.97 6.69 1lc2A17 GLN 16 HE22 -0.23 0.00 -0.06 -0.04 7.69 7.36 1lc2A17 CYS 17 H -0.14 0.08 -0.08 -0.55 8.50 7.81 1lc2A17 CYS 17 HA -0.12 0.12 0.70 -0.75 4.58 4.53 1lc2A17 CYS 17 HB2 -0.16 0.06 0.12 -0.04 2.97 2.95 1lc2A17 CYS 17 HB3 -0.32 -0.07 -0.09 -0.04 2.97 2.44 1lc2A17 HIS 18 H 0.00 0.54 0.17 -0.55 8.41 8.58 1lc2A17 HIS 18 HA -0.04 0.19 0.55 -0.75 4.63 4.57 1lc2A17 HIS 18 HB2 -0.02 0.01 -0.13 -0.04 3.26 3.08 1lc2A17 HIS 18 HB3 0.15 -0.02 0.06 -0.04 3.20 3.34 1lc2A17 HIS 18 HD2 -0.16 0.05 0.04 -0.04 6.97 6.86 1lc2A17 HIS 18 HE1 0.09 -0.05 -0.03 -0.04 7.75 7.72 1lc2A17 THR 19 H 0.20 0.32 0.12 -0.55 8.28 8.37 1lc2A17 THR 19 HA 0.31 -0.06 0.07 -0.75 4.39 3.96 1lc2A17 THR 19 HB 0.03 0.04 -0.13 -0.04 4.32 4.21 1lc2A17 THR 19 HG23 0.03 -0.05 -0.25 -0.04 1.22 0.91 1lc2A17 VAL 20 H 0.10 -0.00 0.08 -0.55 8.24 7.87 1lc2A17 VAL 20 HA -0.02 0.14 0.32 -0.75 4.13 3.82 1lc2A17 VAL 20 HB -0.09 -0.09 0.01 -0.04 2.12 1.91 1lc2A17 VAL 20 HG13 -0.41 0.01 -0.07 -0.04 0.97 0.46 1lc2A17 VAL 20 HG23 -0.09 0.07 -0.03 -0.04 0.95 0.85 1lc2A17 GLU 21 H -0.02 -0.01 0.15 -0.55 8.60 8.18 1lc2A17 GLU 21 HA 0.01 0.13 0.20 -0.75 4.29 3.88 1lc2A17 GLU 21 HB2 0.01 0.06 0.15 -0.04 2.09 2.28 1lc2A17 GLU 21 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.05 1lc2A17 GLU 21 HG2 0.03 0.11 -0.15 -0.04 2.34 2.29 1lc2A17 GLU 21 HG3 0.05 0.06 0.02 -0.04 2.34 2.42 1lc2A17 LYS 22 H 0.01 -0.03 -0.70 -0.55 8.42 7.14 1lc2A17 LYS 22 HA 0.00 0.11 0.67 -0.75 4.32 4.35 1lc2A17 LYS 22 HB2 0.00 0.01 0.11 -0.04 1.87 1.95 1lc2A17 LYS 22 HB3 0.01 -0.02 -0.25 -0.04 1.79 1.49 1lc2A17 LYS 22 HG2 0.02 -0.20 -0.13 -0.04 1.46 1.10 1lc2A17 LYS 22 HG3 0.00 0.24 -0.13 -0.04 1.46 1.53 1lc2A17 LYS 22 HD2 0.01 0.00 -0.02 -0.04 1.69 1.63 1lc2A17 LYS 22 HD3 0.02 -0.06 -0.06 -0.04 1.68 1.55 1lc2A17 LYS 22 HE2 0.01 0.10 -0.02 -0.04 2.99 3.04 1lc2A17 LYS 22 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1lc2A17 GLY 23 H -0.01 0.37 0.02 -0.55 8.43 8.27 1lc2A17 GLY 23 HA2 -0.01 0.05 0.36 -0.51 4.01 3.89 1lc2A17 GLY 23 HA3 -0.01 0.11 0.59 -0.51 4.01 4.19 1lc2A17 GLY 24 H -0.03 0.23 0.12 -0.55 8.43 8.21 1lc2A17 GLY 24 HA2 -0.04 0.03 0.22 -0.51 4.01 3.70 1lc2A17 GLY 24 HA3 -0.03 0.11 0.44 -0.51 4.01 4.02 1lc2A17 LYS 25 H -0.10 0.11 0.04 -0.55 8.42 7.92 1lc2A17 LYS 25 HA -0.31 0.11 0.65 -0.75 4.32 4.01 1lc2A17 LYS 25 HB2 -0.17 0.06 0.06 -0.04 1.87 1.78 1lc2A17 LYS 25 HB3 -0.38 -0.02 0.21 -0.04 1.79 1.55 1lc2A17 LYS 25 HG2 -0.18 0.03 0.02 -0.04 1.46 1.29 1lc2A17 LYS 25 HG3 -0.11 -0.04 0.02 -0.04 1.46 1.28 1lc2A17 LYS 25 HD2 -0.09 0.02 0.02 -0.04 1.69 1.60 1lc2A17 LYS 25 HD3 -0.13 0.03 0.04 -0.04 1.68 1.57 1lc2A17 LYS 25 HE2 -0.07 -0.00 0.00 -0.04 2.99 2.88 1lc2A17 LYS 25 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.88 1lc2A17 HIS 26 H -0.51 0.26 0.14 -0.55 8.41 7.75 1lc2A17 HIS 26 HA -0.28 0.18 0.69 -0.75 4.63 4.47 1lc2A17 HIS 26 HB2 -1.11 0.09 -0.08 -0.04 3.26 2.12 1lc2A17 HIS 26 HB3 -0.34 -0.14 -0.06 -0.04 3.20 2.62 1lc2A17 HIS 26 HD2 -0.11 -0.04 -0.00 -0.04 6.97 6.77 1lc2A17 HIS 26 HE1 0.02 0.06 0.05 -0.04 7.75 7.84 1lc2A17 LYS 27 H -0.26 0.28 0.26 -0.55 8.42 8.15 1lc2A17 LYS 27 HA -0.03 0.12 0.79 -0.75 4.32 4.44 1lc2A17 LYS 27 HB2 -0.07 -0.07 -0.36 -0.04 1.87 1.33 1lc2A17 LYS 27 HB3 -0.08 0.14 -0.07 -0.04 1.79 1.74 1lc2A17 LYS 27 HG2 -0.01 -0.03 0.07 -0.04 1.46 1.44 1lc2A17 LYS 27 HG3 -0.03 -0.02 -0.05 -0.04 1.46 1.31 1lc2A17 LYS 27 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.51 1lc2A17 LYS 27 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 1lc2A17 LYS 27 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1lc2A17 LYS 27 HE3 -0.06 0.02 -0.08 -0.04 2.99 2.82 1lc2A17 THR 28 H -0.19 0.21 0.41 -0.55 8.28 8.17 1lc2A17 THR 28 HA 0.16 0.09 0.46 -0.75 4.39 4.35 1lc2A17 THR 28 HB -0.08 -0.08 0.15 -0.04 4.32 4.27 1lc2A17 THR 28 HG23 0.02 -0.02 0.14 -0.04 1.22 1.32 1lc2A17 GLY 29 H -0.32 0.56 0.26 -0.55 8.43 8.39 1lc2A17 GLY 29 HA2 0.22 0.11 0.33 -0.51 4.01 4.16 1lc2A17 GLY 29 HA3 -0.81 0.01 0.32 -0.51 4.01 3.02 1lc2A17 PRO 30 HA -0.19 0.03 0.39 -0.51 4.44 4.16 1lc2A17 PRO 30 HB2 -0.10 0.24 -0.04 -0.04 2.28 2.33 1lc2A17 PRO 30 HB3 0.42 -0.05 0.03 -0.04 2.02 2.38 1lc2A17 PRO 30 HG2 0.27 0.05 -0.12 -0.04 2.03 2.19 1lc2A17 PRO 30 HG3 0.43 -0.02 -0.03 -0.04 2.03 2.37 1lc2A17 PRO 30 HD2 0.43 0.09 0.14 -0.04 3.68 4.30 1lc2A17 PRO 30 HD3 0.69 0.10 0.06 -0.04 3.65 4.46 1lc2A17 ASN 31 H -0.04 0.06 0.10 -0.55 8.53 8.10 1lc2A17 ASN 31 HA 0.00 0.24 0.79 -0.75 4.76 5.03 1lc2A17 ASN 31 HB2 -0.07 -0.04 0.05 -0.04 2.88 2.79 1lc2A17 ASN 31 HB3 -0.06 0.32 0.08 -0.04 2.79 3.08 1lc2A17 ASN 31 HD21 -0.62 -0.13 0.13 -0.04 7.03 6.37 1lc2A17 ASN 31 HD22 -0.06 0.03 0.06 -0.04 7.74 7.73 1lc2A17 LEU 32 H -0.04 0.29 0.09 -0.55 8.37 8.17 1lc2A17 LEU 32 HA -0.04 0.11 0.25 -0.75 4.35 3.91 1lc2A17 LEU 32 HB2 -0.17 -0.04 0.09 -0.04 1.64 1.48 1lc2A17 LEU 32 HB3 -0.17 -0.00 0.07 -0.04 1.64 1.50 1lc2A17 LEU 32 HG -0.10 -0.04 -0.07 -0.04 1.64 1.39 1lc2A17 LEU 32 HD13 -0.24 0.00 -0.12 -0.04 0.93 0.54 1lc2A17 LEU 32 HD23 -0.12 0.02 -0.14 -0.04 0.89 0.61 1lc2A17 HIS 33 H -0.20 0.70 -0.11 -0.55 8.41 8.26 1lc2A17 HIS 33 HA 0.00 0.02 0.32 -0.75 4.63 4.22 1lc2A17 HIS 33 HB2 0.05 0.05 0.01 -0.04 3.26 3.34 1lc2A17 HIS 33 HB3 0.05 -0.02 0.02 -0.04 3.20 3.21 1lc2A17 HIS 33 HD2 0.12 0.12 -0.18 -0.04 6.97 6.97 1lc2A17 HIS 33 HE1 0.16 -0.10 -0.10 -0.04 7.75 7.66 1lc2A17 GLY 34 H 0.04 0.26 0.33 -0.55 8.43 8.52 1lc2A17 GLY 34 HA2 0.02 0.10 0.32 -0.51 4.01 3.93 1lc2A17 GLY 34 HA3 0.04 0.02 0.20 -0.51 4.01 3.76 1lc2A17 LEU 35 H -0.03 0.10 -0.31 -0.55 8.37 7.58 1lc2A17 LEU 35 HA 0.04 0.07 0.58 -0.75 4.35 4.28 1lc2A17 LEU 35 HB2 -0.28 0.00 -0.10 -0.04 1.64 1.22 1lc2A17 LEU 35 HB3 -0.53 -0.11 -0.15 -0.04 1.64 0.81 1lc2A17 LEU 35 HG 0.01 0.07 -0.04 -0.04 1.64 1.64 1lc2A17 LEU 35 HD13 0.11 0.04 -0.35 -0.04 0.93 0.69 1lc2A17 LEU 35 HD23 -0.91 -0.04 -0.10 -0.04 0.89 -0.19 1lc2A17 PHE 36 H 0.06 -0.01 -0.08 -0.55 8.34 7.76 1lc2A17 PHE 36 HA 0.11 -0.18 -0.17 -0.75 4.62 3.62 1lc2A17 PHE 36 HB2 -0.00 0.26 0.33 -0.04 3.15 3.69 1lc2A17 PHE 36 HB3 0.03 0.10 0.07 -0.04 3.06 3.22 1lc2A17 PHE 36 HD2 0.02 -0.03 -0.47 -0.04 7.28 6.76 1lc2A17 PHE 36 HE2 0.01 -0.06 -0.06 -0.04 7.38 7.23 1lc2A17 PHE 36 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.19 1lc2A17 GLY 37 H 0.18 0.44 0.28 -0.55 8.43 8.78 1lc2A17 GLY 37 HA2 0.08 -0.05 0.25 -0.51 4.01 3.78 1lc2A17 GLY 37 HA3 0.08 0.23 0.83 -0.51 4.01 4.64 1lc2A17 ARG 38 H 0.07 0.05 0.15 -0.55 8.46 8.18 1lc2A17 ARG 38 HA 0.01 0.12 0.68 -0.75 4.34 4.39 1lc2A17 ARG 38 HB2 -0.01 0.00 0.03 -0.04 1.90 1.88 1lc2A17 ARG 38 HB3 0.01 0.14 -0.02 -0.04 1.80 1.90 1lc2A17 ARG 38 HG2 0.05 0.14 -0.13 -0.04 1.67 1.69 1lc2A17 ARG 38 HG3 0.05 -0.18 0.17 -0.04 1.67 1.67 1lc2A17 ARG 38 HD2 -0.03 -0.06 -0.04 -0.04 3.22 3.04 1lc2A17 ARG 38 HD3 0.00 0.03 -0.07 -0.04 3.22 3.14 1lc2A17 LYS 39 H 0.00 0.32 0.27 -0.55 8.42 8.46 1lc2A17 LYS 39 HA -0.17 0.03 0.48 -0.75 4.32 3.90 1lc2A17 LYS 39 HB2 -0.12 -0.02 0.14 -0.04 1.87 1.82 1lc2A17 LYS 39 HB3 -0.07 0.14 0.01 -0.04 1.79 1.83 1lc2A17 LYS 39 HG2 -0.04 -0.10 -0.19 -0.04 1.46 1.08 1lc2A17 LYS 39 HG3 -0.06 0.21 -0.33 -0.04 1.46 1.25 1lc2A17 LYS 39 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.52 1lc2A17 LYS 39 HD3 -0.04 -0.02 -0.08 -0.04 1.68 1.50 1lc2A17 LYS 39 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.83 1lc2A17 LYS 39 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.83 1lc2A17 THR 40 H -0.31 0.46 0.16 -0.55 8.28 8.04 1lc2A17 THR 40 HA -0.25 -0.02 0.56 -0.75 4.39 3.93 1lc2A17 THR 40 HB -0.60 -0.05 0.01 -0.04 4.32 3.63 1lc2A17 THR 40 HG23 -0.20 0.07 0.16 -0.04 1.22 1.21 1lc2A17 GLY 41 H -0.06 0.08 0.08 -0.55 8.43 7.99 1lc2A17 GLY 41 HA2 0.03 -0.15 0.33 -0.51 4.01 3.70 1lc2A17 GLY 41 HA3 -0.00 0.03 0.29 -0.51 4.01 3.82 1lc2A17 GLN 42 H 0.23 -0.10 0.13 -0.55 8.47 8.19 1lc2A17 GLN 42 HA 0.06 0.14 0.51 -0.75 4.36 4.32 1lc2A17 GLN 42 HB2 -0.43 0.06 -0.13 -0.04 2.15 1.60 1lc2A17 GLN 42 HB3 -0.47 -0.04 0.04 -0.04 2.02 1.51 1lc2A17 GLN 42 HG2 -0.08 0.17 -0.06 -0.04 2.40 2.40 1lc2A17 GLN 42 HG3 -0.14 -0.00 -0.02 -0.04 2.39 2.19 1lc2A17 GLN 42 HE21 0.04 -0.04 0.16 -0.04 6.97 7.09 1lc2A17 GLN 42 HE22 0.04 -0.04 0.01 -0.04 7.69 7.66 1lc2A17 ALA 43 H 0.53 -0.08 0.07 -0.55 8.40 8.37 1lc2A17 ALA 43 HA 0.38 0.13 0.33 -0.75 4.34 4.42 1lc2A17 ALA 43 HB3 0.18 0.01 -0.14 -0.04 1.41 1.42 1lc2A17 PRO 44 HA 0.10 0.16 0.55 -0.51 4.44 4.74 1lc2A17 PRO 44 HB2 0.11 0.02 0.19 -0.04 2.28 2.56 1lc2A17 PRO 44 HB3 0.11 0.07 0.13 -0.04 2.02 2.29 1lc2A17 PRO 44 HG2 0.40 -0.02 0.14 -0.04 2.03 2.51 1lc2A17 PRO 44 HG3 0.14 0.07 0.11 -0.04 2.03 2.30 1lc2A17 PRO 44 HD2 0.28 -0.00 0.12 -0.04 3.68 4.03 1lc2A17 PRO 44 HD3 0.22 0.21 0.18 -0.04 3.65 4.21 1lc2A17 GLY 45 H 0.05 0.63 -0.06 -0.55 8.43 8.50 1lc2A17 GLY 45 HA2 -0.04 0.00 0.30 -0.51 4.01 3.76 1lc2A17 GLY 45 HA3 -0.02 0.11 0.53 -0.51 4.01 4.12 1lc2A17 PHE 46 H -0.03 0.48 -0.14 -0.55 8.34 8.10 1lc2A17 PHE 46 HA -0.40 0.09 0.16 -0.75 4.62 3.71 1lc2A17 PHE 46 HB2 -1.29 -0.01 -0.12 -0.04 3.15 1.70 1lc2A17 PHE 46 HB3 -0.87 0.04 -0.13 -0.04 3.06 2.06 1lc2A17 PHE 46 HD2 -0.23 0.01 -0.17 -0.04 7.28 6.86 1lc2A17 PHE 46 HE2 0.04 0.02 -0.26 -0.04 7.38 7.14 1lc2A17 PHE 46 HZ -0.02 0.14 -0.43 -0.04 7.32 6.97 1lc2A17 THR 47 H -2.35 0.12 -0.11 -0.55 8.28 5.40 1lc2A17 THR 47 HA -0.46 0.03 0.24 -0.75 4.39 3.45 1lc2A17 THR 47 HB -0.24 -0.02 0.01 -0.04 4.32 4.02 1lc2A17 THR 47 HG23 -0.13 -0.01 -0.07 -0.04 1.22 0.96 1lc2A17 TYR 48 H -0.18 0.27 0.11 -0.55 8.29 7.94 1lc2A17 TYR 48 HA -0.25 0.20 0.64 -0.75 4.56 4.39 1lc2A17 TYR 48 HB2 -0.08 -0.12 0.09 -0.04 3.06 2.91 1lc2A17 TYR 48 HB3 -0.45 0.17 -0.12 -0.04 2.98 2.53 1lc2A17 TYR 48 HD2 0.04 0.00 -0.16 -0.04 7.15 7.00 1lc2A17 TYR 48 HE2 0.13 0.00 -0.07 -0.04 6.85 6.88 1lc2A17 THR 49 H 0.05 0.14 0.13 -0.55 8.28 8.05 1lc2A17 THR 49 HA 0.02 0.16 0.56 -0.75 4.39 4.38 1lc2A17 THR 49 HB 0.02 0.05 -0.01 -0.04 4.32 4.34 1lc2A17 THR 49 HG23 0.03 0.11 0.07 -0.04 1.22 1.39 1lc2A17 ASP 50 H 0.02 0.37 0.27 -0.55 8.40 8.51 1lc2A17 ASP 50 HA -0.03 0.01 0.40 -0.75 4.63 4.25 1lc2A17 ASP 50 HB2 0.02 0.11 0.17 -0.04 2.71 2.98 1lc2A17 ASP 50 HB3 0.00 0.06 0.11 -0.04 2.70 2.83 1lc2A17 ALA 51 H -0.01 0.08 -0.43 -0.55 8.40 7.49 1lc2A17 ALA 51 HA -0.03 0.12 0.29 -0.75 4.34 3.97 1lc2A17 ALA 51 HB3 -0.00 0.03 -0.10 -0.04 1.41 1.30 1lc2A17 ASN 52 H -0.03 0.34 -0.23 -0.55 8.53 8.07 1lc2A17 ASN 52 HA -0.05 0.14 0.63 -0.75 4.76 4.72 1lc2A17 ASN 52 HB2 0.09 -0.03 0.10 -0.04 2.88 2.99 1lc2A17 ASN 52 HB3 -0.03 0.09 0.13 -0.04 2.79 2.94 1lc2A17 ASN 52 HD21 0.20 -0.05 0.02 -0.04 7.03 7.16 1lc2A17 ASN 52 HD22 0.14 0.02 -0.03 -0.04 7.74 7.83 1lc2A17 LYS 53 H -0.11 0.19 -0.13 -0.55 8.42 7.82 1lc2A17 LYS 53 HA -0.12 -0.13 0.45 -0.75 4.32 3.77 1lc2A17 LYS 53 HB2 -0.06 0.03 0.14 -0.04 1.87 1.94 1lc2A17 LYS 53 HB3 -0.08 0.03 0.07 -0.04 1.79 1.78 1lc2A17 LYS 53 HG2 -0.30 0.13 -0.15 -0.04 1.46 1.10 1lc2A17 LYS 53 HG3 -0.35 0.06 -0.14 -0.04 1.46 1.00 1lc2A17 LYS 53 HD2 -1.81 0.01 -0.11 -0.04 1.69 -0.27 1lc2A17 LYS 53 HD3 -0.54 -0.07 -0.01 -0.04 1.68 1.02 1lc2A17 LYS 53 HE2 -0.14 -0.02 -0.39 -0.04 2.99 2.39 1lc2A17 LYS 53 HE3 -0.23 0.00 -0.11 -0.04 2.99 2.61 1lc2A17 ASN 54 H -0.06 0.60 0.15 -0.55 8.53 8.68 1lc2A17 ASN 54 HA -0.05 0.08 0.46 -0.75 4.76 4.50 1lc2A17 ASN 54 HB2 -0.03 0.00 0.10 -0.04 2.88 2.91 1lc2A17 ASN 54 HB3 -0.04 0.04 -0.09 -0.04 2.79 2.66 1lc2A17 ASN 54 HD21 -0.01 -0.06 0.00 -0.04 7.03 6.92 1lc2A17 ASN 54 HD22 -0.01 0.01 0.00 -0.04 7.74 7.70 1lc2A17 LYS 55 H -0.09 0.10 -0.69 -0.55 8.42 7.19 1lc2A17 LYS 55 HA -0.09 0.06 0.39 -0.75 4.32 3.92 1lc2A17 LYS 55 HB2 -0.13 0.09 0.17 -0.04 1.87 1.96 1lc2A17 LYS 55 HB3 -0.19 -0.17 -0.02 -0.04 1.79 1.38 1lc2A17 LYS 55 HG2 -0.09 0.04 0.09 -0.04 1.46 1.46 1lc2A17 LYS 55 HG3 -0.14 -0.07 0.07 -0.04 1.46 1.29 1lc2A17 LYS 55 HD2 -0.16 0.03 0.07 -0.04 1.69 1.59 1lc2A17 LYS 55 HD3 -0.18 -0.08 0.06 -0.04 1.68 1.44 1lc2A17 LYS 55 HE2 -0.09 0.03 0.08 -0.04 2.99 2.97 1lc2A17 LYS 55 HE3 -0.09 -0.01 0.05 -0.04 2.99 2.91 1lc2A17 GLY 56 H -0.14 0.25 -0.41 -0.55 8.43 7.58 1lc2A17 GLY 56 HA2 -0.13 0.03 0.31 -0.51 4.01 3.71 1lc2A17 GLY 56 HA3 -0.11 0.09 0.19 -0.51 4.01 3.68 1lc2A17 ILE 57 H -0.25 0.03 -0.51 -0.55 8.25 6.97 1lc2A17 ILE 57 HA -0.20 0.12 0.50 -0.75 4.18 3.85 1lc2A17 ILE 57 HB -0.28 -0.14 0.06 -0.04 1.89 1.50 1lc2A17 ILE 57 HG12 -0.39 0.06 -0.06 -0.04 1.49 1.06 1lc2A17 ILE 57 HG13 -0.41 0.02 -0.06 -0.04 1.21 0.72 1lc2A17 ILE 57 HG23 -0.21 0.06 -0.01 -0.04 0.93 0.72 1lc2A17 ILE 57 HD13 -1.26 -0.04 -0.33 -0.04 0.88 -0.79 1lc2A17 THR 58 H -0.28 0.16 0.03 -0.55 8.28 7.64 1lc2A17 THR 58 HA -0.40 0.04 0.67 -0.75 4.39 3.95 1lc2A17 THR 58 HB -0.10 -0.05 -0.02 -0.04 4.32 4.11 1lc2A17 THR 58 HG23 -0.03 -0.02 -0.40 -0.04 1.22 0.73 1lc2A17 TRP 59 H -0.58 0.33 -0.11 -0.55 7.97 7.06 1lc2A17 TRP 59 HA -0.03 -0.13 0.48 -0.75 4.62 4.19 1lc2A17 TRP 59 HB2 -0.12 0.09 0.21 -0.04 3.23 3.36 1lc2A17 TRP 59 HB3 -0.31 -0.01 0.03 -0.04 3.23 2.91 1lc2A17 TRP 59 HD1 -0.11 0.30 0.14 -0.04 7.22 7.50 1lc2A17 TRP 59 HE1 -0.13 -0.03 -0.06 -0.04 10.20 9.95 1lc2A17 TRP 59 HE3 -0.09 -0.18 -0.17 -0.04 7.59 7.11 1lc2A17 TRP 59 HZ2 -0.47 -0.01 -0.08 -0.04 7.44 6.84 1lc2A17 TRP 59 HZ3 -0.05 0.12 -0.46 -0.04 7.13 6.70 1lc2A17 TRP 59 HH2 -1.14 0.04 -0.09 -0.04 7.19 5.96 1lc2A17 LYS 60 H 0.43 -0.09 0.14 -0.55 8.42 8.34 1lc2A17 LYS 60 HA 0.31 0.11 0.62 -0.75 4.32 4.60 1lc2A17 LYS 60 HB2 0.11 0.12 0.00 -0.04 1.87 2.06 1lc2A17 LYS 60 HB3 0.11 0.10 -0.49 -0.04 1.79 1.47 1lc2A17 LYS 60 HG2 0.09 0.02 -0.21 -0.04 1.46 1.32 1lc2A17 LYS 60 HG3 0.06 0.10 -0.06 -0.04 1.46 1.51 1lc2A17 LYS 60 HD2 0.13 -0.33 0.13 -0.04 1.69 1.58 1lc2A17 LYS 60 HD3 0.07 -0.05 0.05 -0.04 1.68 1.71 1lc2A17 LYS 60 HE2 0.03 0.07 -0.01 -0.04 2.99 3.04 1lc2A17 LYS 60 HE3 0.02 0.22 0.03 -0.04 2.99 3.22 1lc2A17 GLU 61 H 0.27 -0.05 0.04 -0.55 8.60 8.31 1lc2A17 GLU 61 HA 0.10 0.16 0.31 -0.75 4.29 4.11 1lc2A17 GLU 61 HB2 -0.04 0.31 0.17 -0.04 2.09 2.50 1lc2A17 GLU 61 HB3 0.04 -0.13 0.11 -0.04 1.99 1.97 1lc2A17 GLU 61 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.27 1lc2A17 GLU 61 HG3 -0.03 -0.05 -0.02 -0.04 2.34 2.20 1lc2A17 GLU 62 H 0.09 0.27 0.15 -0.55 8.60 8.57 1lc2A17 GLU 62 HA 0.05 0.13 0.29 -0.75 4.29 4.00 1lc2A17 GLU 62 HB2 0.07 -0.05 0.17 -0.04 2.09 2.24 1lc2A17 GLU 62 HB3 0.03 0.10 0.06 -0.04 1.99 2.14 1lc2A17 GLU 62 HG2 0.03 0.07 0.07 -0.04 2.34 2.47 1lc2A17 GLU 62 HG3 0.05 -0.06 0.14 -0.04 2.34 2.43 1lc2A17 THR 63 H 0.15 0.07 -0.03 -0.55 8.28 7.92 1lc2A17 THR 63 HA 0.00 0.14 0.34 -0.75 4.39 4.12 1lc2A17 THR 63 HB 0.10 0.04 -0.21 -0.04 4.32 4.21 1lc2A17 THR 63 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 1lc2A17 LEU 64 H 0.43 0.06 -0.14 -0.55 8.37 8.17 1lc2A17 LEU 64 HA 0.33 0.08 0.44 -0.75 4.35 4.45 1lc2A17 LEU 64 HB2 0.21 -0.17 0.05 -0.04 1.64 1.70 1lc2A17 LEU 64 HB3 0.30 0.14 -0.05 -0.04 1.64 1.99 1lc2A17 LEU 64 HG -0.59 -0.01 -0.01 -0.04 1.64 0.98 1lc2A17 LEU 64 HD13 -1.07 0.01 -0.11 -0.04 0.93 -0.28 1lc2A17 LEU 64 HD23 -0.09 0.02 -0.09 -0.04 0.89 0.69 1lc2A17 MET 65 H 0.20 0.33 -0.23 -0.55 8.47 8.23 1lc2A17 MET 65 HA 0.10 0.07 0.53 -0.75 4.52 4.46 1lc2A17 MET 65 HB2 0.10 0.07 0.04 -0.04 2.15 2.31 1lc2A17 MET 65 HB3 0.03 0.05 0.04 -0.04 2.03 2.11 1lc2A17 MET 65 HG2 0.04 -0.01 -0.00 -0.04 2.63 2.62 1lc2A17 MET 65 HG3 0.08 0.01 -0.00 -0.04 2.56 2.60 1lc2A17 MET 65 HE3 0.02 -0.01 -0.11 -0.04 2.10 1.96 1lc2A17 GLU 66 H -0.04 0.62 0.00 -0.55 8.60 8.63 1lc2A17 GLU 66 HA -0.09 0.03 0.30 -0.75 4.29 3.78 1lc2A17 GLU 66 HB2 -0.30 0.04 0.10 -0.04 2.09 1.89 1lc2A17 GLU 66 HB3 -1.05 0.06 0.10 -0.04 1.99 1.06 1lc2A17 GLU 66 HG2 -0.39 0.01 -0.02 -0.04 2.34 1.90 1lc2A17 GLU 66 HG3 -0.32 0.03 -0.07 -0.04 2.34 1.94 1lc2A17 TYR 67 H 0.07 0.54 -0.14 -0.55 8.29 8.20 1lc2A17 TYR 67 HA 0.20 0.06 0.24 -0.75 4.56 4.30 1lc2A17 TYR 67 HB2 0.60 0.03 0.06 -0.04 3.06 3.71 1lc2A17 TYR 67 HB3 0.25 -0.04 0.14 -0.04 2.98 3.29 1lc2A17 TYR 67 HD2 0.11 0.04 -0.03 -0.04 7.15 7.23 1lc2A17 TYR 67 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1lc2A17 LEU 68 H 0.14 0.64 -0.14 -0.55 8.37 8.46 1lc2A17 LEU 68 HA -0.10 0.02 0.55 -0.75 4.35 4.06 1lc2A17 LEU 68 HB2 0.08 0.19 0.17 -0.04 1.64 2.04 1lc2A17 LEU 68 HB3 0.05 -0.05 -0.06 -0.04 1.64 1.53 1lc2A17 LEU 68 HG 0.08 -0.03 -0.03 -0.04 1.64 1.62 1lc2A17 LEU 68 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 1lc2A17 LEU 68 HD23 0.04 0.00 -0.06 -0.04 0.89 0.84 1lc2A17 GLU 69 H 0.01 0.59 -0.18 -0.55 8.60 8.48 1lc2A17 GLU 69 HA -0.02 -0.05 0.47 -0.75 4.29 3.94 1lc2A17 GLU 69 HB2 -0.00 0.11 0.11 -0.04 2.09 2.27 1lc2A17 GLU 69 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 1lc2A17 GLU 69 HG2 -0.00 -0.08 0.01 -0.04 2.34 2.22 1lc2A17 GLU 69 HG3 0.01 0.03 0.02 -0.04 2.34 2.37 1lc2A17 ASN 70 H 0.00 0.53 -0.26 -0.55 8.53 8.26 1lc2A17 ASN 70 HA -0.03 0.04 0.18 -0.75 4.76 4.19 1lc2A17 ASN 70 HB2 -0.00 0.20 0.07 -0.04 2.88 3.11 1lc2A17 ASN 70 HB3 0.04 -0.06 0.08 -0.04 2.79 2.81 1lc2A17 ASN 70 HD21 -0.01 0.09 0.03 -0.04 7.03 7.10 1lc2A17 ASN 70 HD22 0.00 -0.02 -0.00 -0.04 7.74 7.68 1lc2A17 PRO 71 HA 0.06 0.05 0.41 -0.51 4.44 4.45 1lc2A17 PRO 71 HB2 -0.25 -0.06 0.10 -0.04 2.28 2.04 1lc2A17 PRO 71 HB3 -1.10 0.11 0.14 -0.04 2.02 1.13 1lc2A17 PRO 71 HG2 -0.07 0.02 0.25 -0.04 2.03 2.19 1lc2A17 PRO 71 HG3 -0.19 0.03 0.22 -0.04 2.03 2.05 1lc2A17 PRO 71 HD2 -0.06 0.04 0.26 -0.04 3.68 3.89 1lc2A17 PRO 71 HD3 -0.14 0.28 0.23 -0.04 3.65 3.98 1lc2A17 LYS 72 H 0.01 0.18 0.04 -0.55 8.42 8.10 1lc2A17 LYS 72 HA 0.07 0.06 0.29 -0.75 4.32 3.99 1lc2A17 LYS 72 HB2 0.03 -0.03 0.06 -0.04 1.87 1.89 1lc2A17 LYS 72 HB3 0.03 0.04 -0.09 -0.04 1.79 1.74 1lc2A17 LYS 72 HG2 0.03 -0.00 -0.04 -0.04 1.46 1.41 1lc2A17 LYS 72 HG3 0.05 0.04 -0.02 -0.04 1.46 1.48 1lc2A17 LYS 72 HD2 0.04 0.09 -0.09 -0.04 1.69 1.69 1lc2A17 LYS 72 HD3 0.03 -0.13 0.01 -0.04 1.68 1.55 1lc2A17 LYS 72 HE2 0.02 0.08 -0.00 -0.04 2.99 3.05 1lc2A17 LYS 72 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 1lc2A17 LYS 73 H 0.06 0.01 -0.42 -0.55 8.42 7.53 1lc2A17 LYS 73 HA 0.06 0.06 0.45 -0.75 4.32 4.14 1lc2A17 LYS 73 HB2 0.05 -0.05 0.02 -0.04 1.87 1.85 1lc2A17 LYS 73 HB3 0.10 0.15 0.03 -0.04 1.79 2.02 1lc2A17 LYS 73 HG2 0.10 0.04 -0.26 -0.04 1.46 1.30 1lc2A17 LYS 73 HG3 0.06 -0.03 -0.03 -0.04 1.46 1.41 1lc2A17 LYS 73 HD2 0.06 -0.03 -0.06 -0.04 1.69 1.61 1lc2A17 LYS 73 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.63 1lc2A17 LYS 73 HE2 0.10 0.14 -0.02 -0.04 2.99 3.17 1lc2A17 LYS 73 HE3 0.13 -0.03 -0.11 -0.04 2.99 2.94 1lc2A17 TYR 74 H 0.24 0.43 -0.12 -0.55 8.29 8.29 1lc2A17 TYR 74 HA 0.08 -0.00 0.29 -0.75 4.56 4.17 1lc2A17 TYR 74 HB2 0.14 0.11 -0.04 -0.04 3.06 3.22 1lc2A17 TYR 74 HB3 0.25 -0.00 0.11 -0.04 2.98 3.30 1lc2A17 TYR 74 HD2 0.23 0.01 -0.03 -0.04 7.15 7.32 1lc2A17 TYR 74 HE2 0.03 -0.06 -0.02 -0.04 6.85 6.75 1lc2A17 ILE 75 H 0.19 0.64 -0.09 -0.55 8.25 8.44 1lc2A17 ILE 75 HA -0.11 0.23 0.78 -0.75 4.18 4.33 1lc2A17 ILE 75 HB -0.03 -0.02 -0.02 -0.04 1.89 1.78 1lc2A17 ILE 75 HG12 0.43 0.09 0.07 -0.04 1.49 2.04 1lc2A17 ILE 75 HG13 0.25 -0.18 0.12 -0.04 1.21 1.37 1lc2A17 ILE 75 HG23 -0.39 0.01 -0.11 -0.04 0.93 0.39 1lc2A17 ILE 75 HD13 0.13 -0.02 0.00 -0.04 0.88 0.96 1lc2A17 PRO 76 HA 0.04 0.24 0.22 -0.51 4.44 4.43 1lc2A17 PRO 76 HB2 0.01 -0.04 0.16 -0.04 2.28 2.37 1lc2A17 PRO 76 HB3 0.02 0.14 0.10 -0.04 2.02 2.24 1lc2A17 PRO 76 HG2 -0.01 -0.03 0.11 -0.04 2.03 2.05 1lc2A17 PRO 76 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1lc2A17 PRO 76 HD2 -0.05 0.06 0.10 -0.04 3.68 3.75 1lc2A17 PRO 76 HD3 -0.02 0.31 -0.05 -0.04 3.65 3.85 1lc2A17 GLY 77 H 0.05 0.45 0.56 -0.55 8.43 8.95 1lc2A17 GLY 77 HA2 0.03 0.08 0.22 -0.51 4.01 3.83 1lc2A17 GLY 77 HA3 0.02 -0.05 0.46 -0.51 4.01 3.94 1lc2A17 THR 78 H 0.09 0.33 0.20 -0.55 8.28 8.35 1lc2A17 THR 78 HA 0.11 -0.11 0.44 -0.75 4.39 4.08 1lc2A17 THR 78 HB 0.26 0.05 0.17 -0.04 4.32 4.76 1lc2A17 THR 78 HG23 0.18 0.04 -0.11 -0.04 1.22 1.29 1lc2A17 LYS 79 H 0.08 0.04 0.25 -0.55 8.42 8.23 1lc2A17 LYS 79 HA 0.05 0.21 0.62 -0.75 4.32 4.45 1lc2A17 LYS 79 HB2 0.04 -0.00 0.19 -0.04 1.87 2.06 1lc2A17 LYS 79 HB3 0.06 0.02 0.18 -0.04 1.79 2.01 1lc2A17 LYS 79 HG2 0.03 0.02 0.11 -0.04 1.46 1.57 1lc2A17 LYS 79 HG3 0.04 -0.01 0.21 -0.04 1.46 1.66 1lc2A17 LYS 79 HD2 0.03 0.05 0.04 -0.04 1.69 1.77 1lc2A17 LYS 79 HD3 0.03 0.00 0.04 -0.04 1.68 1.71 1lc2A17 LYS 79 HE2 0.02 -0.00 0.04 -0.04 2.99 3.01 1lc2A17 LYS 79 HE3 0.02 -0.01 0.06 -0.04 2.99 3.03 1lc2A17 MET 80 H 0.10 0.01 -0.67 -0.55 8.47 7.37 1lc2A17 MET 80 HA 0.07 0.15 0.55 -0.75 4.52 4.54 1lc2A17 MET 80 HB2 0.17 -0.03 0.07 -0.04 2.15 2.32 1lc2A17 MET 80 HB3 -0.00 -0.03 0.13 -0.04 2.03 2.08 1lc2A17 MET 80 HG2 -0.03 -0.08 0.03 -0.04 2.63 2.51 1lc2A17 MET 80 HG3 0.08 0.10 -0.06 -0.04 2.56 2.63 1lc2A17 MET 80 HE3 -0.03 0.02 -0.02 -0.04 2.10 2.04 1lc2A17 ILE 81 H 0.05 0.57 0.20 -0.55 8.25 8.52 1lc2A17 ILE 81 HA 0.06 0.02 0.53 -0.75 4.18 4.04 1lc2A17 ILE 81 HB 0.04 0.01 0.08 -0.04 1.89 1.98 1lc2A17 ILE 81 HG12 0.04 -0.01 0.03 -0.04 1.49 1.50 1lc2A17 ILE 81 HG13 0.07 0.02 -0.04 -0.04 1.21 1.21 1lc2A17 ILE 81 HG23 0.03 0.03 0.18 -0.04 0.93 1.13 1lc2A17 ILE 81 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.82 1lc2A17 PHE 82 H 0.10 0.25 0.21 -0.55 8.34 8.35 1lc2A17 PHE 82 HA -0.02 0.09 0.47 -0.75 4.62 4.41 1lc2A17 PHE 82 HB2 -0.03 0.06 -0.28 -0.04 3.15 2.86 1lc2A17 PHE 82 HB3 -0.05 -0.08 0.01 -0.04 3.06 2.90 1lc2A17 PHE 82 HD2 -0.03 -0.01 0.07 -0.04 7.28 7.27 1lc2A17 PHE 82 HE2 -0.03 -0.08 0.04 -0.04 7.38 7.28 1lc2A17 PHE 82 HZ -0.03 -0.11 -0.00 -0.04 7.32 7.14 1lc2A17 ALA 83 H 0.03 0.07 0.18 -0.55 8.40 8.14 1lc2A17 ALA 83 HA -0.08 0.00 0.42 -0.75 4.34 3.93 1lc2A17 ALA 83 HB3 -0.06 0.00 0.09 -0.04 1.41 1.41 1lc2A17 GLY 84 H -0.10 0.44 0.17 -0.55 8.43 8.40 1lc2A17 GLY 84 HA2 -0.08 0.01 0.30 -0.51 4.01 3.72 1lc2A17 GLY 84 HA3 -0.17 0.09 0.72 -0.51 4.01 4.15 1lc2A17 ILE 85 H -0.09 0.10 -0.16 -0.55 8.25 7.55 1lc2A17 ILE 85 HA -0.11 0.14 0.41 -0.75 4.18 3.86 1lc2A17 ILE 85 HB 0.22 0.17 -0.08 -0.04 1.89 2.16 1lc2A17 ILE 85 HG12 0.10 -0.07 -0.11 -0.04 1.49 1.37 1lc2A17 ILE 85 HG13 0.26 0.02 -0.06 -0.04 1.21 1.39 1lc2A17 ILE 85 HG23 0.06 -0.02 -0.18 -0.04 0.93 0.75 1lc2A17 ILE 85 HD13 0.13 0.02 -0.07 -0.04 0.88 0.92 1lc2A17 LYS 86 H -0.14 0.26 -0.06 -0.55 8.42 7.93 1lc2A17 LYS 86 HA -0.04 0.08 0.38 -0.75 4.32 3.98 1lc2A17 LYS 86 HB2 0.02 0.06 -0.03 -0.04 1.87 1.88 1lc2A17 LYS 86 HB3 0.01 -0.01 0.01 -0.04 1.79 1.75 1lc2A17 LYS 86 HG2 0.03 0.04 0.02 -0.04 1.46 1.51 1lc2A17 LYS 86 HG3 0.08 -0.00 -0.13 -0.04 1.46 1.37 1lc2A17 LYS 86 HD2 0.04 -0.02 -0.07 -0.04 1.69 1.60 1lc2A17 LYS 86 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1lc2A17 LYS 86 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1lc2A17 LYS 86 HE3 0.07 0.04 -0.05 -0.04 2.99 3.00 1lc2A17 LYS 87 H -0.01 0.84 0.31 -0.55 8.42 9.01 1lc2A17 LYS 87 HA -0.02 0.15 0.57 -0.75 4.32 4.27 1lc2A17 LYS 87 HB2 0.00 -0.04 -0.05 -0.04 1.87 1.74 1lc2A17 LYS 87 HB3 -0.00 -0.15 0.06 -0.04 1.79 1.66 1lc2A17 LYS 87 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.43 1lc2A17 LYS 87 HG3 -0.01 0.25 0.11 -0.04 1.46 1.77 1lc2A17 LYS 87 HD2 -0.00 0.05 -0.04 -0.04 1.69 1.66 1lc2A17 LYS 87 HD3 -0.00 -0.02 -0.26 -0.04 1.68 1.36 1lc2A17 LYS 87 HE2 0.00 0.05 -0.04 -0.04 2.99 2.96 1lc2A17 LYS 87 HE3 0.01 -0.10 -0.06 -0.04 2.99 2.80 1lc2A17 LYS 88 H -0.00 0.23 0.14 -0.55 8.42 8.23 1lc2A17 LYS 88 HA 0.00 0.12 0.37 -0.75 4.32 4.06 1lc2A17 LYS 88 HB2 0.01 0.06 0.06 -0.04 1.87 1.95 1lc2A17 LYS 88 HB3 -0.00 0.08 0.13 -0.04 1.79 1.96 1lc2A17 LYS 88 HG2 -0.00 0.04 0.13 -0.04 1.46 1.60 1lc2A17 LYS 88 HG3 0.00 -0.20 0.13 -0.04 1.46 1.35 1lc2A17 LYS 88 HD2 0.00 0.05 0.03 -0.04 1.69 1.73 1lc2A17 LYS 88 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1lc2A17 LYS 88 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1lc2A17 LYS 88 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 1lc2A17 THR 89 H 0.01 0.13 -0.07 -0.55 8.28 7.80 1lc2A17 THR 89 HA 0.02 0.14 0.40 -0.75 4.39 4.19 1lc2A17 THR 89 HB 0.01 0.01 0.07 -0.04 4.32 4.37 1lc2A17 THR 89 HG23 0.01 0.03 0.04 -0.04 1.22 1.25 1lc2A17 GLU 90 H 0.02 0.14 -0.25 -0.55 8.60 7.97 1lc2A17 GLU 90 HA 0.04 0.01 0.57 -0.75 4.29 4.15 1lc2A17 GLU 90 HB2 0.03 0.16 0.16 -0.04 2.09 2.40 1lc2A17 GLU 90 HB3 0.05 0.01 0.10 -0.04 1.99 2.10 1lc2A17 GLU 90 HG2 0.02 0.00 -0.01 -0.04 2.34 2.31 1lc2A17 GLU 90 HG3 0.02 -0.12 -0.04 -0.04 2.34 2.16 1lc2A17 ARG 91 H 0.03 0.23 -0.38 -0.55 8.46 7.79 1lc2A17 ARG 91 HA 0.07 0.10 0.72 -0.75 4.34 4.48 1lc2A17 ARG 91 HB2 0.02 0.00 0.04 -0.04 1.90 1.93 1lc2A17 ARG 91 HB3 0.03 0.10 0.09 -0.04 1.80 1.97 1lc2A17 ARG 91 HG2 0.07 -0.04 0.04 -0.04 1.67 1.69 1lc2A17 ARG 91 HG3 0.03 0.00 -0.11 -0.04 1.67 1.55 1lc2A17 ARG 91 HD2 0.05 0.04 0.00 -0.04 3.22 3.26 1lc2A17 ARG 91 HD3 0.03 -0.00 -0.05 -0.04 3.22 3.15 1lc2A17 GLU 92 H 0.04 0.36 0.03 -0.55 8.60 8.49 1lc2A17 GLU 92 HA 0.04 0.02 0.53 -0.75 4.29 4.11 1lc2A17 GLU 92 HB2 0.03 0.14 0.27 -0.04 2.09 2.48 1lc2A17 GLU 92 HB3 0.02 0.09 0.02 -0.04 1.99 2.07 1lc2A17 GLU 92 HG2 0.02 -0.03 0.03 -0.04 2.34 2.31 1lc2A17 GLU 92 HG3 0.02 0.08 0.02 -0.04 2.34 2.42 1lc2A17 ASP 93 H 0.05 0.52 0.02 -0.55 8.40 8.44 1lc2A17 ASP 93 HA 0.06 0.30 0.06 -0.75 4.63 4.30 1lc2A17 ASP 93 HB2 0.05 0.05 -0.18 -0.04 2.71 2.59 1lc2A17 ASP 93 HB3 0.04 -0.01 -0.04 -0.04 2.70 2.65 1lc2A17 LEU 94 H 0.11 0.20 -0.43 -0.55 8.37 7.71 1lc2A17 LEU 94 HA 0.31 0.00 0.32 -0.75 4.35 4.23 1lc2A17 LEU 94 HB2 0.15 0.16 0.04 -0.04 1.64 1.95 1lc2A17 LEU 94 HB3 0.15 0.12 -0.01 -0.04 1.64 1.85 1lc2A17 LEU 94 HG 0.26 -0.05 -0.24 -0.04 1.64 1.57 1lc2A17 LEU 94 HD13 0.34 0.00 -0.03 -0.04 0.93 1.20 1lc2A17 LEU 94 HD23 0.14 0.02 -0.05 -0.04 0.89 0.96 1lc2A17 ILE 95 H 0.13 0.44 -0.23 -0.55 8.25 8.03 1lc2A17 ILE 95 HA 0.29 -0.03 0.40 -0.75 4.18 4.09 1lc2A17 ILE 95 HB 0.06 0.19 0.16 -0.04 1.89 2.26 1lc2A17 ILE 95 HG12 0.13 0.17 0.07 -0.04 1.49 1.82 1lc2A17 ILE 95 HG13 0.11 -0.04 -0.00 -0.04 1.21 1.23 1lc2A17 ILE 95 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.71 1lc2A17 ILE 95 HD13 0.28 -0.01 -0.19 -0.04 0.88 0.92 1lc2A17 ALA 96 H 0.06 0.56 -0.29 -0.55 8.40 8.19 1lc2A17 ALA 96 HA -0.05 0.03 0.34 -0.75 4.34 3.90 1lc2A17 ALA 96 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1lc2A17 TYR 97 H 0.19 0.71 -0.07 -0.55 8.29 8.56 1lc2A17 TYR 97 HA 0.00 -0.07 0.44 -0.75 4.56 4.17 1lc2A17 TYR 97 HB2 0.01 0.01 0.18 -0.04 3.06 3.22 1lc2A17 TYR 97 HB3 0.04 0.13 0.17 -0.04 2.98 3.28 1lc2A17 TYR 97 HD2 0.01 0.02 -0.04 -0.04 7.15 7.10 1lc2A17 TYR 97 HE2 -0.37 -0.00 -0.04 -0.04 6.85 6.39 1lc2A17 LEU 98 H -0.14 0.66 -0.02 -0.55 8.37 8.31 1lc2A17 LEU 98 HA -0.73 -0.03 0.32 -0.75 4.35 3.15 1lc2A17 LEU 98 HB2 0.14 0.09 0.08 -0.04 1.64 1.91 1lc2A17 LEU 98 HB3 -0.10 0.04 -0.06 -0.04 1.64 1.48 1lc2A17 LEU 98 HG -0.46 -0.01 0.00 -0.04 1.64 1.13 1lc2A17 LEU 98 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1lc2A17 LEU 98 HD23 -0.58 -0.01 -0.03 -0.04 0.89 0.22 1lc2A17 LYS 99 H 0.02 0.45 -0.28 -0.55 8.42 8.05 1lc2A17 LYS 99 HA 0.06 0.10 0.37 -0.75 4.32 4.09 1lc2A17 LYS 99 HB2 -0.73 -0.00 0.11 -0.04 1.87 1.20 1lc2A17 LYS 99 HB3 -0.21 0.08 0.10 -0.04 1.79 1.73 1lc2A17 LYS 99 HG2 -0.17 0.00 0.01 -0.04 1.46 1.26 1lc2A17 LYS 99 HG3 -0.41 0.02 0.08 -0.04 1.46 1.11 1lc2A17 LYS 99 HD2 -0.55 -0.07 -0.01 -0.04 1.69 1.02 1lc2A17 LYS 99 HD3 -0.23 -0.02 -0.03 -0.04 1.68 1.36 1lc2A17 LYS 99 HE2 -0.14 0.02 0.01 -0.04 2.99 2.84 1lc2A17 LYS 99 HE3 -0.24 0.05 0.06 -0.04 2.99 2.82 1lc2A17 LYS 100 H -0.06 0.36 -0.31 -0.55 8.42 7.85 1lc2A17 LYS 100 HA -0.02 0.13 0.76 -0.75 4.32 4.42 1lc2A17 LYS 100 HB2 0.01 0.01 0.17 -0.04 1.87 2.02 1lc2A17 LYS 100 HB3 0.00 -0.07 0.04 -0.04 1.79 1.72 1lc2A17 LYS 100 HG2 -0.01 0.22 0.02 -0.04 1.46 1.65 1lc2A17 LYS 100 HG3 0.01 -0.15 0.01 -0.04 1.46 1.28 1lc2A17 LYS 100 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.54 1lc2A17 LYS 100 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 1lc2A17 LYS 100 HE2 -0.04 0.23 -0.19 -0.04 2.99 2.95 1lc2A17 LYS 100 HE3 -0.06 -0.03 -0.29 -0.04 2.99 2.58 1lc2A17 ALA 101 H -0.15 0.72 0.15 -0.55 8.40 8.58 1lc2A17 ALA 101 HA -0.05 -0.01 0.27 -0.75 4.34 3.79 1lc2A17 ALA 101 HB3 -0.29 -0.02 0.06 -0.04 1.41 1.12 1lc2A17 THR 102 H -0.05 0.45 -0.34 -0.55 8.28 7.80 1lc2A17 THR 102 HA -0.02 0.04 0.75 -0.75 4.39 4.41 1lc2A17 THR 102 HB 0.01 -0.05 0.05 -0.04 4.32 4.29 1lc2A17 THR 102 HG23 0.09 0.05 -0.07 -0.04 1.22 1.25 1lc2A17 ASN 103 H -0.02 0.47 -0.31 -0.55 8.53 8.13 1lc2A17 ASN 103 HA 0.00 0.05 0.63 -0.75 4.76 4.68 1lc2A17 ASN 103 HB2 -0.01 0.11 0.09 -0.04 2.88 3.03 1lc2A17 ASN 103 HB3 -0.00 -0.13 0.20 -0.04 2.79 2.81 1lc2A17 ASN 103 HD21 -0.01 0.63 0.10 -0.04 7.03 7.71 1lc2A17 ASN 103 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.65 1lc2A17 GLU 104 H -0.01 0.35 -0.06 -0.55 8.60 8.33 1lc2A17 GLU 104 HA 0.00 0.10 0.43 -0.75 4.29 4.07 1lc2A17 GLU 104 HB2 0.01 -0.05 0.03 -0.04 2.09 2.03 1lc2A17 GLU 104 HB3 0.00 0.12 -0.34 -0.04 1.99 1.72 1lc2A17 GLU 104 HG2 -0.00 0.06 -0.17 -0.04 2.34 2.19 1lc2A17 GLU 104 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.24