============================================================================= 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 -10.272 -7.948 -1.922 -99.200 -91.000 HIS 18 0.900 -10.978 -13.315 -5.602 -99.200 -91.000 HIS 26 0.900 -17.565 -19.409 -2.305 -99.200 -91.000 HIS 33 0.900 -9.327 -19.656 1.420 -99.200 -91.000 PHE 36 1.000 -0.167 -11.785 2.396 -99.200 -91.000 PHE 46 1.000 -14.890 -19.722 -7.050 -99.200 -91.000 TYR 48 0.840 -10.682 -23.141 -6.223 -99.200 -91.000 TRP 59 1.040 -2.634 -18.312 -2.137 -99.200 -91.000 TRP6 59 1.020 -1.867 -17.415 -4.229 -99.200 -91.000 TYR 67 0.840 -3.001 -15.257 -8.549 -99.200 -91.000 TYR 74 0.840 3.840 -17.340 -8.544 -99.200 -91.000 PHE 82 1.000 -8.569 -6.534 -12.238 -99.200 -91.000 TYR 97 0.840 -7.640 -6.064 2.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lc1A1 GLY 1 HA2 0.01 0.02 0.19 -0.51 4.01 3.72 1lc1A1 GLY 1 HA3 0.01 -0.08 0.17 -0.51 4.01 3.61 1lc1A1 ASP 2 H 0.02 0.15 0.10 -0.55 8.40 8.11 1lc1A1 ASP 2 HA 0.01 0.23 0.77 -0.75 4.63 4.88 1lc1A1 ASP 2 HB2 0.00 -0.13 -0.02 -0.04 2.71 2.52 1lc1A1 ASP 2 HB3 -0.00 -0.09 0.04 -0.04 2.70 2.61 1lc1A1 VAL 3 H 0.00 0.21 0.14 -0.55 8.24 8.04 1lc1A1 VAL 3 HA 0.05 0.13 0.34 -0.75 4.13 3.90 1lc1A1 VAL 3 HB 0.00 -0.06 0.16 -0.04 2.12 2.19 1lc1A1 VAL 3 HG13 0.05 0.03 -0.02 -0.04 0.97 0.98 1lc1A1 VAL 3 HG23 -0.00 0.08 0.01 -0.04 0.95 0.99 1lc1A1 GLU 4 H -0.01 0.14 0.02 -0.55 8.60 8.21 1lc1A1 GLU 4 HA -0.05 0.11 0.38 -0.75 4.29 3.97 1lc1A1 GLU 4 HB2 -0.02 -0.05 0.11 -0.04 2.09 2.09 1lc1A1 GLU 4 HB3 -0.03 0.09 -0.00 -0.04 1.99 2.01 1lc1A1 GLU 4 HG2 -0.02 0.07 0.04 -0.04 2.34 2.39 1lc1A1 GLU 4 HG3 -0.03 0.06 0.05 -0.04 2.34 2.38 1lc1A1 LYS 5 H -0.01 0.08 -0.21 -0.55 8.42 7.72 1lc1A1 LYS 5 HA -0.02 0.07 0.34 -0.75 4.32 3.97 1lc1A1 LYS 5 HB2 0.01 0.08 0.03 -0.04 1.87 1.95 1lc1A1 LYS 5 HB3 0.01 0.02 0.03 -0.04 1.79 1.81 1lc1A1 LYS 5 HG2 -0.00 0.05 0.01 -0.04 1.46 1.48 1lc1A1 LYS 5 HG3 -0.00 -0.07 0.02 -0.04 1.46 1.36 1lc1A1 LYS 5 HD2 0.01 -0.06 0.02 -0.04 1.69 1.61 1lc1A1 LYS 5 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 1lc1A1 LYS 5 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.91 1lc1A1 LYS 5 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 1lc1A1 GLY 6 H -0.01 0.29 -0.68 -0.55 8.43 7.49 1lc1A1 GLY 6 HA2 0.06 0.01 0.27 -0.51 4.01 3.84 1lc1A1 GLY 6 HA3 0.09 0.26 0.15 -0.51 4.01 4.00 1lc1A1 LYS 7 H -0.26 0.57 0.16 -0.55 8.42 8.34 1lc1A1 LYS 7 HA -1.12 0.02 0.49 -0.75 4.32 2.96 1lc1A1 LYS 7 HB2 -0.42 0.02 0.06 -0.04 1.87 1.49 1lc1A1 LYS 7 HB3 -0.97 0.00 0.11 -0.04 1.79 0.90 1lc1A1 LYS 7 HG2 -0.19 0.11 0.08 -0.04 1.46 1.43 1lc1A1 LYS 7 HG3 -0.16 0.05 0.10 -0.04 1.46 1.41 1lc1A1 LYS 7 HD2 -0.10 0.04 -0.01 -0.04 1.69 1.59 1lc1A1 LYS 7 HD3 -0.09 0.02 -0.01 -0.04 1.68 1.55 1lc1A1 LYS 7 HE2 -0.04 -0.14 -0.27 -0.04 2.99 2.50 1lc1A1 LYS 7 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.89 1lc1A1 LYS 8 H -0.13 0.58 -0.10 -0.55 8.42 8.21 1lc1A1 LYS 8 HA -0.06 0.06 0.39 -0.75 4.32 3.96 1lc1A1 LYS 8 HB2 -0.03 0.01 0.01 -0.04 1.87 1.82 1lc1A1 LYS 8 HB3 -0.05 -0.00 0.05 -0.04 1.79 1.75 1lc1A1 LYS 8 HG2 -0.03 -0.07 -0.13 -0.04 1.46 1.18 1lc1A1 LYS 8 HG3 -0.04 0.02 0.06 -0.04 1.46 1.46 1lc1A1 LYS 8 HD2 -0.01 0.03 -0.21 -0.04 1.69 1.46 1lc1A1 LYS 8 HD3 -0.02 -0.00 -0.08 -0.04 1.68 1.54 1lc1A1 LYS 8 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 1lc1A1 LYS 8 HE3 -0.00 0.12 0.11 -0.04 2.99 3.17 1lc1A1 ILE 9 H -0.03 0.36 -0.23 -0.55 8.25 7.81 1lc1A1 ILE 9 HA -0.01 0.10 0.56 -0.75 4.18 4.07 1lc1A1 ILE 9 HB 0.01 0.07 0.16 -0.04 1.89 2.09 1lc1A1 ILE 9 HG12 0.04 -0.06 0.03 -0.04 1.49 1.46 1lc1A1 ILE 9 HG13 0.02 -0.03 0.06 -0.04 1.21 1.22 1lc1A1 ILE 9 HG23 0.05 -0.00 0.06 -0.04 0.93 1.00 1lc1A1 ILE 9 HD13 0.01 0.01 0.04 -0.04 0.88 0.89 1lc1A1 PHE 10 H 0.07 0.65 -0.09 -0.55 8.34 8.42 1lc1A1 PHE 10 HA -0.03 -0.01 0.54 -0.75 4.62 4.37 1lc1A1 PHE 10 HB2 0.03 0.08 0.13 -0.04 3.15 3.35 1lc1A1 PHE 10 HB3 -0.26 0.11 0.22 -0.04 3.06 3.09 1lc1A1 PHE 10 HD2 0.06 0.05 -0.11 -0.04 7.28 7.24 1lc1A1 PHE 10 HE2 -0.03 0.02 0.01 -0.04 7.38 7.34 1lc1A1 PHE 10 HZ -0.03 0.07 0.03 -0.04 7.32 7.35 1lc1A1 VAL 11 H 0.07 0.75 -0.06 -0.55 8.24 8.45 1lc1A1 VAL 11 HA 0.06 -0.09 0.35 -0.75 4.13 3.69 1lc1A1 VAL 11 HB -0.01 0.14 0.15 -0.04 2.12 2.35 1lc1A1 VAL 11 HG13 -0.01 -0.01 -0.00 -0.04 0.97 0.91 1lc1A1 VAL 11 HG23 0.05 -0.01 0.04 -0.04 0.95 0.99 1lc1A1 GLN 12 H -0.06 0.13 -0.97 -0.55 8.47 7.02 1lc1A1 GLN 12 HA -0.06 0.12 0.64 -0.75 4.36 4.30 1lc1A1 GLN 12 HB2 -0.03 0.04 0.07 -0.04 2.15 2.19 1lc1A1 GLN 12 HB3 -0.04 0.07 0.19 -0.04 2.02 2.19 1lc1A1 GLN 12 HG2 -0.02 -0.05 -0.00 -0.04 2.40 2.29 1lc1A1 GLN 12 HG3 -0.04 0.02 -0.18 -0.04 2.39 2.15 1lc1A1 GLN 12 HE21 -0.05 0.02 0.17 -0.04 6.97 7.08 1lc1A1 GLN 12 HE22 -0.03 -0.02 0.06 -0.04 7.69 7.66 1lc1A1 LYS 13 H -0.15 0.55 0.20 -0.55 8.42 8.46 1lc1A1 LYS 13 HA -0.25 0.20 0.76 -0.75 4.32 4.28 1lc1A1 LYS 13 HB2 -0.26 -0.03 0.02 -0.04 1.87 1.56 1lc1A1 LYS 13 HB3 -0.49 0.04 0.13 -0.04 1.79 1.42 1lc1A1 LYS 13 HG2 -0.04 0.02 -0.10 -0.04 1.46 1.30 1lc1A1 LYS 13 HG3 -0.04 0.06 0.08 -0.04 1.46 1.52 1lc1A1 LYS 13 HD2 0.23 -0.02 0.04 -0.04 1.69 1.90 1lc1A1 LYS 13 HD3 0.21 0.05 0.06 -0.04 1.68 1.96 1lc1A1 LYS 13 HE2 0.05 -0.03 0.03 -0.04 2.99 2.99 1lc1A1 LYS 13 HE3 0.07 -0.10 -0.00 -0.04 2.99 2.92 1lc1A1 CYS 14 H -0.42 0.48 0.16 -0.55 8.50 8.18 1lc1A1 CYS 14 HA -0.41 0.17 0.74 -0.75 4.58 4.33 1lc1A1 CYS 14 HB2 -2.19 0.05 0.21 -0.04 2.97 1.00 1lc1A1 CYS 14 HB3 -1.30 -0.03 0.04 -0.04 2.97 1.64 1lc1A1 ALA 15 H -0.49 0.64 0.11 -0.55 8.40 8.12 1lc1A1 ALA 15 HA 0.02 0.16 0.05 -0.75 4.34 3.81 1lc1A1 ALA 15 HB3 0.08 0.05 0.02 -0.04 1.41 1.52 1lc1A1 GLN 16 H -0.18 0.08 -0.71 -0.55 8.47 7.11 1lc1A1 GLN 16 HA -0.08 0.07 0.25 -0.75 4.36 3.85 1lc1A1 GLN 16 HB2 -0.14 0.11 -0.19 -0.04 2.15 1.89 1lc1A1 GLN 16 HB3 -0.19 0.06 -0.35 -0.04 2.02 1.50 1lc1A1 GLN 16 HG2 -0.07 -0.03 0.04 -0.04 2.40 2.30 1lc1A1 GLN 16 HG3 -0.09 0.06 -0.00 -0.04 2.39 2.32 1lc1A1 GLN 16 HE21 -0.08 -0.01 -0.09 -0.04 6.97 6.75 1lc1A1 GLN 16 HE22 -0.06 -0.00 -0.09 -0.04 7.69 7.49 1lc1A1 CYS 17 H -0.15 0.35 -0.51 -0.55 8.50 7.64 1lc1A1 CYS 17 HA -0.15 0.09 0.69 -0.75 4.58 4.45 1lc1A1 CYS 17 HB2 -0.25 0.09 -0.03 -0.04 2.97 2.74 1lc1A1 CYS 17 HB3 -0.38 -0.11 -0.23 -0.04 2.97 2.21 1lc1A1 HIS 18 H -0.05 0.68 0.14 -0.55 8.41 8.63 1lc1A1 HIS 18 HA -0.07 0.27 0.51 -0.75 4.63 4.58 1lc1A1 HIS 18 HB2 -0.03 -0.03 0.05 -0.04 3.26 3.21 1lc1A1 HIS 18 HB3 0.15 -0.03 0.12 -0.04 3.20 3.39 1lc1A1 HIS 18 HD2 -0.18 0.05 0.03 -0.04 6.97 6.82 1lc1A1 HIS 18 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.69 1lc1A1 THR 19 H -0.01 0.19 -0.22 -0.55 8.28 7.70 1lc1A1 THR 19 HA 0.09 0.01 0.42 -0.75 4.39 4.15 1lc1A1 THR 19 HB -0.03 -0.07 -0.05 -0.04 4.32 4.13 1lc1A1 THR 19 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.19 1lc1A1 VAL 20 H 0.19 0.71 -0.03 -0.55 8.24 8.56 1lc1A1 VAL 20 HA 0.02 0.02 0.55 -0.75 4.13 3.96 1lc1A1 VAL 20 HB 0.05 -0.18 0.11 -0.04 2.12 2.06 1lc1A1 VAL 20 HG13 -0.01 0.06 0.05 -0.04 0.97 1.02 1lc1A1 VAL 20 HG23 -0.04 0.04 -0.12 -0.04 0.95 0.79 1lc1A1 GLU 21 H 0.13 0.12 0.00 -0.55 8.60 8.31 1lc1A1 GLU 21 HA 0.02 0.08 0.14 -0.75 4.29 3.77 1lc1A1 GLU 21 HB2 0.07 -0.04 0.09 -0.04 2.09 2.18 1lc1A1 GLU 21 HB3 0.11 0.03 0.07 -0.04 1.99 2.15 1lc1A1 GLU 21 HG2 -0.01 0.01 0.09 -0.04 2.34 2.39 1lc1A1 GLU 21 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.27 1lc1A1 LYS 22 H 0.03 0.19 -0.51 -0.55 8.42 7.58 1lc1A1 LYS 22 HA 0.00 0.06 0.63 -0.75 4.32 4.26 1lc1A1 LYS 22 HB2 0.01 -0.03 -0.05 -0.04 1.87 1.76 1lc1A1 LYS 22 HB3 -0.00 0.03 -0.07 -0.04 1.79 1.70 1lc1A1 LYS 22 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 1lc1A1 LYS 22 HG3 0.00 0.02 -0.41 -0.04 1.46 1.04 1lc1A1 LYS 22 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.55 1lc1A1 LYS 22 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.59 1lc1A1 LYS 22 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1lc1A1 LYS 22 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.93 1lc1A1 GLY 23 H -0.01 0.14 0.08 -0.55 8.43 8.10 1lc1A1 GLY 23 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 1lc1A1 GLY 23 HA3 -0.02 0.07 0.36 -0.51 4.01 3.91 1lc1A1 GLY 24 H -0.01 0.00 -0.22 -0.55 8.43 7.65 1lc1A1 GLY 24 HA2 -0.02 0.01 0.40 -0.51 4.01 3.90 1lc1A1 GLY 24 HA3 -0.02 -0.04 0.28 -0.51 4.01 3.72 1lc1A1 LYS 25 H -0.05 0.53 0.04 -0.55 8.42 8.40 1lc1A1 LYS 25 HA -0.35 0.08 0.69 -0.75 4.32 3.99 1lc1A1 LYS 25 HB2 -0.08 0.17 -0.12 -0.04 1.87 1.80 1lc1A1 LYS 25 HB3 -0.12 -0.10 -0.06 -0.04 1.79 1.47 1lc1A1 LYS 25 HG2 -0.18 -0.10 0.06 -0.04 1.46 1.19 1lc1A1 LYS 25 HG3 -0.13 0.25 -0.10 -0.04 1.46 1.44 1lc1A1 LYS 25 HD2 -0.06 -0.07 0.01 -0.04 1.69 1.53 1lc1A1 LYS 25 HD3 -0.05 0.16 0.01 -0.04 1.68 1.75 1lc1A1 LYS 25 HE2 -0.06 -0.03 -0.06 -0.04 2.99 2.81 1lc1A1 LYS 25 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1lc1A1 HIS 26 H -0.34 0.27 0.04 -0.55 8.41 7.84 1lc1A1 HIS 26 HA -0.25 0.15 0.91 -0.75 4.63 4.70 1lc1A1 HIS 26 HB2 -0.73 0.05 -0.10 -0.04 3.26 2.44 1lc1A1 HIS 26 HB3 -0.23 -0.18 -0.10 -0.04 3.20 2.64 1lc1A1 HIS 26 HD2 -0.03 -0.10 -0.02 -0.04 6.97 6.78 1lc1A1 HIS 26 HE1 0.06 0.08 -0.04 -0.04 7.75 7.80 1lc1A1 LYS 27 H -0.16 0.49 0.32 -0.55 8.42 8.52 1lc1A1 LYS 27 HA -0.00 0.13 0.72 -0.75 4.32 4.41 1lc1A1 LYS 27 HB2 -0.09 0.03 0.09 -0.04 1.87 1.86 1lc1A1 LYS 27 HB3 -0.04 0.03 0.05 -0.04 1.79 1.79 1lc1A1 LYS 27 HG2 -0.03 0.01 -0.07 -0.04 1.46 1.33 1lc1A1 LYS 27 HG3 -0.06 -0.10 -0.13 -0.04 1.46 1.13 1lc1A1 LYS 27 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.53 1lc1A1 LYS 27 HD3 -0.05 0.09 -0.12 -0.04 1.68 1.56 1lc1A1 LYS 27 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.95 1lc1A1 LYS 27 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1lc1A1 THR 28 H -0.25 0.31 0.35 -0.55 8.28 8.14 1lc1A1 THR 28 HA 0.13 0.10 0.32 -0.75 4.39 4.19 1lc1A1 THR 28 HB -0.07 -0.02 0.05 -0.04 4.32 4.23 1lc1A1 THR 28 HG23 0.06 -0.01 0.12 -0.04 1.22 1.35 1lc1A1 GLY 29 H -0.57 0.36 0.16 -0.55 8.43 7.84 1lc1A1 GLY 29 HA2 -0.16 0.10 0.25 -0.51 4.01 3.69 1lc1A1 GLY 29 HA3 -1.00 0.01 0.25 -0.51 4.01 2.77 1lc1A1 PRO 30 HA -0.25 0.05 0.31 -0.51 4.44 4.05 1lc1A1 PRO 30 HB2 -0.03 0.18 -0.07 -0.04 2.28 2.32 1lc1A1 PRO 30 HB3 0.38 -0.01 0.07 -0.04 2.02 2.42 1lc1A1 PRO 30 HG2 0.18 0.03 -0.09 -0.04 2.03 2.11 1lc1A1 PRO 30 HG3 0.40 -0.00 0.01 -0.04 2.03 2.39 1lc1A1 PRO 30 HD2 0.37 0.09 0.13 -0.04 3.68 4.23 1lc1A1 PRO 30 HD3 0.63 0.13 0.07 -0.04 3.65 4.44 1lc1A1 ASN 31 H 0.04 0.10 0.05 -0.55 8.53 8.17 1lc1A1 ASN 31 HA 0.03 0.05 0.55 -0.75 4.76 4.64 1lc1A1 ASN 31 HB2 -0.03 -0.00 -0.12 -0.04 2.88 2.69 1lc1A1 ASN 31 HB3 -0.02 0.18 -0.10 -0.04 2.79 2.81 1lc1A1 ASN 31 HD21 -0.41 -0.12 0.12 -0.04 7.03 6.57 1lc1A1 ASN 31 HD22 0.07 0.07 0.04 -0.04 7.74 7.88 1lc1A1 LEU 32 H -0.02 0.14 0.05 -0.55 8.37 7.99 1lc1A1 LEU 32 HA -0.11 0.13 0.34 -0.75 4.35 3.95 1lc1A1 LEU 32 HB2 -0.14 -0.01 0.14 -0.04 1.64 1.58 1lc1A1 LEU 32 HB3 -0.13 -0.03 0.09 -0.04 1.64 1.53 1lc1A1 LEU 32 HG -0.23 0.03 -0.08 -0.04 1.64 1.31 1lc1A1 LEU 32 HD13 -0.17 0.05 -0.03 -0.04 0.93 0.73 1lc1A1 LEU 32 HD23 -0.13 -0.01 -0.03 -0.04 0.89 0.68 1lc1A1 HIS 33 H -0.27 0.71 -0.10 -0.55 8.41 8.21 1lc1A1 HIS 33 HA 0.02 0.02 0.26 -0.75 4.63 4.17 1lc1A1 HIS 33 HB2 0.06 0.05 -0.00 -0.04 3.26 3.33 1lc1A1 HIS 33 HB3 0.06 -0.01 0.00 -0.04 3.20 3.21 1lc1A1 HIS 33 HD2 0.12 0.09 -0.10 -0.04 6.97 7.04 1lc1A1 HIS 33 HE1 0.17 -0.09 -0.07 -0.04 7.75 7.72 1lc1A1 GLY 34 H 0.07 0.26 0.32 -0.55 8.43 8.53 1lc1A1 GLY 34 HA2 0.04 0.04 0.36 -0.51 4.01 3.94 1lc1A1 GLY 34 HA3 0.06 0.07 0.25 -0.51 4.01 3.88 1lc1A1 LEU 35 H 0.09 0.17 -0.36 -0.55 8.37 7.72 1lc1A1 LEU 35 HA 0.16 0.15 -0.11 -0.75 4.35 3.79 1lc1A1 LEU 35 HB2 0.03 0.01 -0.12 -0.04 1.64 1.52 1lc1A1 LEU 35 HB3 0.07 -0.04 -0.21 -0.04 1.64 1.42 1lc1A1 LEU 35 HG 0.06 0.03 -0.15 -0.04 1.64 1.53 1lc1A1 LEU 35 HD13 0.19 0.01 -0.26 -0.04 0.93 0.83 1lc1A1 LEU 35 HD23 -0.79 -0.03 -0.15 -0.04 0.89 -0.11 1lc1A1 PHE 36 H 0.37 0.10 -0.19 -0.55 8.34 8.06 1lc1A1 PHE 36 HA 0.09 0.03 0.21 -0.75 4.62 4.19 1lc1A1 PHE 36 HB2 -0.02 0.09 0.11 -0.04 3.15 3.29 1lc1A1 PHE 36 HB3 0.01 0.01 0.04 -0.04 3.06 3.08 1lc1A1 PHE 36 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.12 1lc1A1 PHE 36 HE2 -0.04 -0.04 -0.12 -0.04 7.38 7.14 1lc1A1 PHE 36 HZ -0.00 0.01 -0.16 -0.04 7.32 7.13 1lc1A1 GLY 37 H 0.03 0.82 0.53 -0.55 8.43 9.26 1lc1A1 GLY 37 HA2 0.03 -0.09 0.40 -0.51 4.01 3.84 1lc1A1 GLY 37 HA3 0.06 0.09 0.72 -0.51 4.01 4.37 1lc1A1 ARG 38 H 0.09 0.56 0.04 -0.55 8.46 8.59 1lc1A1 ARG 38 HA 0.01 0.06 0.61 -0.75 4.34 4.27 1lc1A1 ARG 38 HB2 0.10 0.05 -0.00 -0.04 1.90 2.01 1lc1A1 ARG 38 HB3 0.02 -0.06 0.09 -0.04 1.80 1.81 1lc1A1 ARG 38 HG2 0.02 -0.08 -0.08 -0.04 1.67 1.49 1lc1A1 ARG 38 HG3 0.06 0.17 -0.11 -0.04 1.67 1.75 1lc1A1 ARG 38 HD2 -0.00 -0.10 -0.03 -0.04 3.22 3.05 1lc1A1 ARG 38 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 1lc1A1 LYS 39 H -0.01 0.13 0.16 -0.55 8.42 8.14 1lc1A1 LYS 39 HA -0.14 -0.00 0.73 -0.75 4.32 4.15 1lc1A1 LYS 39 HB2 -0.08 0.06 0.16 -0.04 1.87 1.96 1lc1A1 LYS 39 HB3 -0.06 0.01 0.13 -0.04 1.79 1.82 1lc1A1 LYS 39 HG2 -0.03 -0.10 0.07 -0.04 1.46 1.36 1lc1A1 LYS 39 HG3 -0.02 0.21 -0.16 -0.04 1.46 1.45 1lc1A1 LYS 39 HD2 -0.03 0.03 0.04 -0.04 1.69 1.68 1lc1A1 LYS 39 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 1lc1A1 LYS 39 HE2 -0.01 0.07 -0.01 -0.04 2.99 3.00 1lc1A1 LYS 39 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1lc1A1 THR 40 H -0.20 0.11 0.09 -0.55 8.28 7.72 1lc1A1 THR 40 HA 0.26 0.10 0.61 -0.75 4.39 4.62 1lc1A1 THR 40 HB 0.02 0.02 -0.02 -0.04 4.32 4.30 1lc1A1 THR 40 HG23 -0.25 0.08 -0.09 -0.04 1.22 0.91 1lc1A1 GLY 41 H 0.08 0.04 0.09 -0.55 8.43 8.09 1lc1A1 GLY 41 HA2 0.15 -0.02 0.34 -0.51 4.01 3.97 1lc1A1 GLY 41 HA3 0.05 0.19 0.57 -0.51 4.01 4.31 1lc1A1 GLN 42 H 0.33 -0.08 0.08 -0.55 8.47 8.25 1lc1A1 GLN 42 HA 0.09 0.22 0.70 -0.75 4.36 4.62 1lc1A1 GLN 42 HB2 -0.21 -0.05 -0.10 -0.04 2.15 1.75 1lc1A1 GLN 42 HB3 -0.30 0.02 0.00 -0.04 2.02 1.70 1lc1A1 GLN 42 HG2 0.01 -0.02 -1.03 -0.04 2.40 1.32 1lc1A1 GLN 42 HG3 -0.11 0.16 -0.21 -0.04 2.39 2.19 1lc1A1 GLN 42 HE21 0.03 0.60 -0.00 -0.04 6.97 7.56 1lc1A1 GLN 42 HE22 0.01 -0.09 0.00 -0.04 7.69 7.56 1lc1A1 ALA 43 H 0.49 -0.07 0.12 -0.55 8.40 8.40 1lc1A1 ALA 43 HA 0.34 0.16 0.43 -0.75 4.34 4.52 1lc1A1 ALA 43 HB3 0.14 0.01 0.10 -0.04 1.41 1.61 1lc1A1 PRO 44 HA 0.09 0.16 0.33 -0.51 4.44 4.51 1lc1A1 PRO 44 HB2 0.13 0.04 0.19 -0.04 2.28 2.60 1lc1A1 PRO 44 HB3 0.13 0.07 0.11 -0.04 2.02 2.28 1lc1A1 PRO 44 HG2 0.40 0.02 0.12 -0.04 2.03 2.52 1lc1A1 PRO 44 HG3 0.16 0.08 0.09 -0.04 2.03 2.32 1lc1A1 PRO 44 HD2 0.28 -0.02 0.15 -0.04 3.68 4.04 1lc1A1 PRO 44 HD3 0.25 0.22 0.24 -0.04 3.65 4.32 1lc1A1 GLY 45 H -0.01 0.64 0.08 -0.55 8.43 8.60 1lc1A1 GLY 45 HA2 -0.06 0.03 0.22 -0.51 4.01 3.69 1lc1A1 GLY 45 HA3 -0.00 0.15 0.52 -0.51 4.01 4.18 1lc1A1 PHE 46 H -0.22 0.04 -0.52 -0.55 8.34 7.09 1lc1A1 PHE 46 HA -0.38 0.11 0.36 -0.75 4.62 3.96 1lc1A1 PHE 46 HB2 -1.41 0.07 -0.06 -0.04 3.15 1.71 1lc1A1 PHE 46 HB3 -0.60 -0.12 0.02 -0.04 3.06 2.32 1lc1A1 PHE 46 HD2 -0.16 0.01 -0.15 -0.04 7.28 6.94 1lc1A1 PHE 46 HE2 0.08 0.04 -0.26 -0.04 7.38 7.21 1lc1A1 PHE 46 HZ 0.00 0.21 -0.45 -0.04 7.32 7.04 1lc1A1 THR 47 H -0.46 0.26 0.21 -0.55 8.28 7.75 1lc1A1 THR 47 HA -0.45 0.05 0.29 -0.75 4.39 3.53 1lc1A1 THR 47 HB -0.21 -0.03 0.21 -0.04 4.32 4.25 1lc1A1 THR 47 HG23 -0.11 -0.01 -0.01 -0.04 1.22 1.05 1lc1A1 TYR 48 H -0.97 0.38 0.25 -0.55 8.29 7.41 1lc1A1 TYR 48 HA -0.28 0.12 0.57 -0.75 4.56 4.21 1lc1A1 TYR 48 HB2 -0.01 -0.13 0.14 -0.04 3.06 3.02 1lc1A1 TYR 48 HB3 -0.22 0.02 0.01 -0.04 2.98 2.74 1lc1A1 TYR 48 HD2 0.17 0.00 -0.06 -0.04 7.15 7.22 1lc1A1 TYR 48 HE2 0.14 -0.03 0.03 -0.04 6.85 6.95 1lc1A1 THR 49 H 0.11 0.04 0.15 -0.55 8.28 8.03 1lc1A1 THR 49 HA 0.04 0.11 0.42 -0.75 4.39 4.20 1lc1A1 THR 49 HB 0.03 -0.07 0.15 -0.04 4.32 4.39 1lc1A1 THR 49 HG23 0.05 0.03 0.12 -0.04 1.22 1.38 1lc1A1 ASP 50 H 0.02 0.17 0.16 -0.55 8.40 8.21 1lc1A1 ASP 50 HA 0.03 0.14 0.29 -0.75 4.63 4.34 1lc1A1 ASP 50 HB2 0.01 0.06 0.12 -0.04 2.71 2.86 1lc1A1 ASP 50 HB3 0.00 -0.01 0.09 -0.04 2.70 2.74 1lc1A1 ALA 51 H -0.00 0.10 -0.10 -0.55 8.40 7.85 1lc1A1 ALA 51 HA -0.03 0.06 0.10 -0.75 4.34 3.72 1lc1A1 ALA 51 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 1lc1A1 ASN 52 H -0.03 0.10 -0.36 -0.55 8.53 7.70 1lc1A1 ASN 52 HA -0.04 0.13 0.31 -0.75 4.76 4.41 1lc1A1 ASN 52 HB2 0.02 0.01 -0.01 -0.04 2.88 2.86 1lc1A1 ASN 52 HB3 -0.15 0.01 0.05 -0.04 2.79 2.66 1lc1A1 ASN 52 HD21 0.11 -0.03 -0.03 -0.04 7.03 7.04 1lc1A1 ASN 52 HD22 0.18 -0.01 -0.06 -0.04 7.74 7.80 1lc1A1 LYS 53 H -0.15 0.20 -0.07 -0.55 8.42 7.84 1lc1A1 LYS 53 HA -0.09 -0.10 0.20 -0.75 4.32 3.57 1lc1A1 LYS 53 HB2 -0.02 0.13 -0.00 -0.04 1.87 1.94 1lc1A1 LYS 53 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 1lc1A1 LYS 53 HG2 0.11 0.00 0.05 -0.04 1.46 1.59 1lc1A1 LYS 53 HG3 -0.34 -0.17 0.09 -0.04 1.46 1.00 1lc1A1 LYS 53 HD2 -0.10 0.02 -0.04 -0.04 1.69 1.53 1lc1A1 LYS 53 HD3 -0.09 0.04 0.08 -0.04 1.68 1.67 1lc1A1 LYS 53 HE2 0.16 -0.03 -0.03 -0.04 2.99 3.05 1lc1A1 LYS 53 HE3 0.11 0.02 -0.13 -0.04 2.99 2.95 1lc1A1 ASN 54 H -0.05 0.38 -0.28 -0.55 8.53 8.04 1lc1A1 ASN 54 HA -0.04 0.03 0.28 -0.75 4.76 4.27 1lc1A1 ASN 54 HB2 -0.03 0.06 -0.01 -0.04 2.88 2.87 1lc1A1 ASN 54 HB3 -0.04 0.04 -0.01 -0.04 2.79 2.74 1lc1A1 ASN 54 HD21 -0.01 -0.05 -0.09 -0.04 7.03 6.83 1lc1A1 ASN 54 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 1lc1A1 LYS 55 H -0.09 0.52 -0.19 -0.55 8.42 8.10 1lc1A1 LYS 55 HA -0.11 0.04 0.51 -0.75 4.32 4.00 1lc1A1 LYS 55 HB2 -0.14 0.16 0.21 -0.04 1.87 2.07 1lc1A1 LYS 55 HB3 -0.20 -0.09 0.09 -0.04 1.79 1.55 1lc1A1 LYS 55 HG2 -0.08 -0.05 0.04 -0.04 1.46 1.32 1lc1A1 LYS 55 HG3 -0.10 -0.03 0.06 -0.04 1.46 1.35 1lc1A1 LYS 55 HD2 -0.09 -0.04 0.05 -0.04 1.69 1.57 1lc1A1 LYS 55 HD3 -0.17 0.05 0.10 -0.04 1.68 1.63 1lc1A1 LYS 55 HE2 -0.14 0.01 0.19 -0.04 2.99 3.01 1lc1A1 LYS 55 HE3 -0.09 -0.01 0.05 -0.04 2.99 2.90 1lc1A1 GLY 56 H -0.15 0.40 -0.38 -0.55 8.43 7.76 1lc1A1 GLY 56 HA2 -0.17 0.01 0.32 -0.51 4.01 3.66 1lc1A1 GLY 56 HA3 -0.14 0.09 0.13 -0.51 4.01 3.58 1lc1A1 ILE 57 H -0.33 0.15 -0.47 -0.55 8.25 7.05 1lc1A1 ILE 57 HA -0.24 0.10 0.10 -0.75 4.18 3.39 1lc1A1 ILE 57 HB -0.27 -0.02 0.08 -0.04 1.89 1.64 1lc1A1 ILE 57 HG12 -0.50 0.02 -0.11 -0.04 1.49 0.86 1lc1A1 ILE 57 HG13 -0.54 -0.02 -0.09 -0.04 1.21 0.52 1lc1A1 ILE 57 HG23 -0.39 0.04 -0.01 -0.04 0.93 0.53 1lc1A1 ILE 57 HD13 -1.59 -0.03 -0.33 -0.04 0.88 -1.11 1lc1A1 THR 58 H -0.41 0.16 -0.36 -0.55 8.28 7.12 1lc1A1 THR 58 HA -0.30 0.03 0.38 -0.75 4.39 3.75 1lc1A1 THR 58 HB -0.13 0.05 0.13 -0.04 4.32 4.33 1lc1A1 THR 58 HG23 -0.07 -0.01 -0.23 -0.04 1.22 0.87 1lc1A1 TRP 59 H -0.12 0.76 0.18 -0.55 7.97 8.24 1lc1A1 TRP 59 HA -0.17 -0.06 0.42 -0.75 4.62 4.06 1lc1A1 TRP 59 HB2 -0.11 0.31 0.05 -0.04 3.23 3.44 1lc1A1 TRP 59 HB3 -0.22 -0.12 -0.19 -0.04 3.23 2.66 1lc1A1 TRP 59 HD1 -0.03 0.19 -0.37 -0.04 7.22 6.97 1lc1A1 TRP 59 HE1 -0.06 -0.08 -0.12 -0.04 10.20 9.90 1lc1A1 TRP 59 HE3 -0.13 -0.08 -0.20 -0.04 7.59 7.14 1lc1A1 TRP 59 HZ2 -0.38 -0.05 -0.12 -0.04 7.44 6.86 1lc1A1 TRP 59 HZ3 -0.01 0.11 -0.34 -0.04 7.13 6.84 1lc1A1 TRP 59 HH2 -1.07 0.02 -0.11 -0.04 7.19 5.98 1lc1A1 LYS 60 H -0.03 0.20 0.23 -0.55 8.42 8.27 1lc1A1 LYS 60 HA -0.80 0.09 0.37 -0.75 4.32 3.23 1lc1A1 LYS 60 HB2 -0.04 -0.09 0.15 -0.04 1.87 1.84 1lc1A1 LYS 60 HB3 -0.07 0.23 -0.02 -0.04 1.79 1.89 1lc1A1 LYS 60 HG2 -0.06 0.30 -0.19 -0.04 1.46 1.46 1lc1A1 LYS 60 HG3 -0.04 -0.35 -0.15 -0.04 1.46 0.88 1lc1A1 LYS 60 HD2 0.00 -0.08 -0.01 -0.04 1.69 1.57 1lc1A1 LYS 60 HD3 -0.02 0.11 -0.05 -0.04 1.68 1.68 1lc1A1 LYS 60 HE2 -0.02 0.17 -0.01 -0.04 2.99 3.09 1lc1A1 LYS 60 HE3 -0.01 -0.16 -0.00 -0.04 2.99 2.78 1lc1A1 GLU 61 H 0.03 0.24 0.10 -0.55 8.60 8.43 1lc1A1 GLU 61 HA 0.22 0.08 0.31 -0.75 4.29 4.14 1lc1A1 GLU 61 HB2 0.13 0.06 -0.00 -0.04 2.09 2.23 1lc1A1 GLU 61 HB3 0.31 0.07 0.09 -0.04 1.99 2.42 1lc1A1 GLU 61 HG2 0.08 -0.16 0.13 -0.04 2.34 2.34 1lc1A1 GLU 61 HG3 0.10 0.08 0.04 -0.04 2.34 2.52 1lc1A1 GLU 62 H 0.02 0.13 -0.07 -0.55 8.60 8.13 1lc1A1 GLU 62 HA -0.00 0.08 0.38 -0.75 4.29 3.99 1lc1A1 GLU 62 HB2 -0.00 0.00 0.08 -0.04 2.09 2.13 1lc1A1 GLU 62 HB3 -0.01 0.08 -0.00 -0.04 1.99 2.02 1lc1A1 GLU 62 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 1lc1A1 GLU 62 HG3 0.02 -0.09 0.06 -0.04 2.34 2.29 1lc1A1 THR 63 H -0.01 0.12 -0.21 -0.55 8.28 7.63 1lc1A1 THR 63 HA -0.20 0.09 0.36 -0.75 4.39 3.89 1lc1A1 THR 63 HB 0.12 0.02 -0.01 -0.04 4.32 4.40 1lc1A1 THR 63 HG23 0.02 0.07 0.06 -0.04 1.22 1.33 1lc1A1 LEU 64 H 0.10 0.60 -0.03 -0.55 8.37 8.49 1lc1A1 LEU 64 HA 0.36 0.04 0.58 -0.75 4.35 4.58 1lc1A1 LEU 64 HB2 -0.02 0.06 0.01 -0.04 1.64 1.65 1lc1A1 LEU 64 HB3 0.10 0.04 -0.10 -0.04 1.64 1.63 1lc1A1 LEU 64 HG -0.41 -0.00 -0.06 -0.04 1.64 1.13 1lc1A1 LEU 64 HD13 -0.10 -0.00 -0.14 -0.04 0.93 0.64 1lc1A1 LEU 64 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.88 1lc1A1 MET 65 H 0.05 0.40 -0.30 -0.55 8.47 8.07 1lc1A1 MET 65 HA 0.05 0.02 0.59 -0.75 4.52 4.43 1lc1A1 MET 65 HB2 0.00 0.11 0.22 -0.04 2.15 2.44 1lc1A1 MET 65 HB3 0.00 -0.03 -0.01 -0.04 2.03 1.94 1lc1A1 MET 65 HG2 0.05 -0.04 0.00 -0.04 2.63 2.61 1lc1A1 MET 65 HG3 0.08 0.07 0.03 -0.04 2.56 2.69 1lc1A1 MET 65 HE3 0.05 -0.03 -0.17 -0.04 2.10 1.91 1lc1A1 GLU 66 H -0.14 0.61 0.00 -0.55 8.60 8.52 1lc1A1 GLU 66 HA -0.11 0.02 0.26 -0.75 4.29 3.71 1lc1A1 GLU 66 HB2 -0.38 0.05 0.13 -0.04 2.09 1.85 1lc1A1 GLU 66 HB3 -1.32 0.06 0.07 -0.04 1.99 0.77 1lc1A1 GLU 66 HG2 -0.17 0.02 -0.00 -0.04 2.34 2.14 1lc1A1 GLU 66 HG3 -0.15 0.01 -0.04 -0.04 2.34 2.13 1lc1A1 TYR 67 H -0.01 0.48 -0.24 -0.55 8.29 7.97 1lc1A1 TYR 67 HA 0.24 0.05 0.31 -0.75 4.56 4.40 1lc1A1 TYR 67 HB2 0.63 0.08 0.06 -0.04 3.06 3.79 1lc1A1 TYR 67 HB3 0.31 -0.05 0.18 -0.04 2.98 3.38 1lc1A1 TYR 67 HD2 0.20 0.05 -0.04 -0.04 7.15 7.32 1lc1A1 TYR 67 HE2 0.10 -0.01 -0.07 -0.04 6.85 6.83 1lc1A1 LEU 68 H 0.18 0.53 -0.06 -0.55 8.37 8.48 1lc1A1 LEU 68 HA -0.19 0.01 0.24 -0.75 4.35 3.66 1lc1A1 LEU 68 HB2 0.12 0.16 0.13 -0.04 1.64 2.02 1lc1A1 LEU 68 HB3 0.07 -0.04 -0.03 -0.04 1.64 1.59 1lc1A1 LEU 68 HG 0.11 -0.04 -0.04 -0.04 1.64 1.63 1lc1A1 LEU 68 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.92 1lc1A1 LEU 68 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.88 1lc1A1 GLU 69 H -0.01 0.44 -0.39 -0.55 8.60 8.09 1lc1A1 GLU 69 HA -0.03 -0.05 0.78 -0.75 4.29 4.24 1lc1A1 GLU 69 HB2 -0.02 0.19 0.06 -0.04 2.09 2.28 1lc1A1 GLU 69 HB3 -0.02 -0.06 0.00 -0.04 1.99 1.88 1lc1A1 GLU 69 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 1lc1A1 GLU 69 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.25 1lc1A1 ASN 70 H -0.05 0.37 -0.25 -0.55 8.53 8.05 1lc1A1 ASN 70 HA -0.03 0.08 0.73 -0.75 4.76 4.79 1lc1A1 ASN 70 HB2 -0.00 0.00 -0.20 -0.04 2.88 2.64 1lc1A1 ASN 70 HB3 0.04 -0.12 0.17 -0.04 2.79 2.84 1lc1A1 ASN 70 HD21 -0.02 0.74 0.21 -0.04 7.03 7.92 1lc1A1 ASN 70 HD22 -0.01 -0.11 0.04 -0.04 7.74 7.61 1lc1A1 PRO 71 HA -0.05 0.05 0.16 -0.51 4.44 4.09 1lc1A1 PRO 71 HB2 -0.17 -0.05 0.04 -0.04 2.28 2.06 1lc1A1 PRO 71 HB3 -1.09 0.06 0.03 -0.04 2.02 0.98 1lc1A1 PRO 71 HG2 -0.07 -0.09 0.21 -0.04 2.03 2.04 1lc1A1 PRO 71 HG3 -0.18 -0.02 0.11 -0.04 2.03 1.90 1lc1A1 PRO 71 HD2 -0.08 0.11 0.20 -0.04 3.68 3.87 1lc1A1 PRO 71 HD3 -0.17 0.32 0.10 -0.04 3.65 3.86 1lc1A1 LYS 72 H 0.01 0.17 0.10 -0.55 8.42 8.15 1lc1A1 LYS 72 HA 0.08 0.21 0.42 -0.75 4.32 4.28 1lc1A1 LYS 72 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 1lc1A1 LYS 72 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 1lc1A1 LYS 72 HG2 0.06 -0.04 0.10 -0.04 1.46 1.55 1lc1A1 LYS 72 HG3 0.06 -0.11 0.08 -0.04 1.46 1.44 1lc1A1 LYS 72 HD2 0.02 -0.03 0.02 -0.04 1.69 1.67 1lc1A1 LYS 72 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 1lc1A1 LYS 72 HE2 0.07 0.06 -0.07 -0.04 2.99 3.00 1lc1A1 LYS 72 HE3 0.03 -0.08 0.06 -0.04 2.99 2.96 1lc1A1 LYS 73 H 0.06 0.13 -0.48 -0.55 8.42 7.58 1lc1A1 LYS 73 HA 0.05 0.06 0.64 -0.75 4.32 4.32 1lc1A1 LYS 73 HB2 0.04 -0.07 0.04 -0.04 1.87 1.83 1lc1A1 LYS 73 HB3 0.08 0.17 0.09 -0.04 1.79 2.09 1lc1A1 LYS 73 HG2 0.07 0.03 -0.17 -0.04 1.46 1.36 1lc1A1 LYS 73 HG3 0.04 -0.05 0.01 -0.04 1.46 1.42 1lc1A1 LYS 73 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 1lc1A1 LYS 73 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.64 1lc1A1 LYS 73 HE2 0.10 0.12 -0.04 -0.04 2.99 3.12 1lc1A1 LYS 73 HE3 0.09 -0.02 -0.09 -0.04 2.99 2.93 1lc1A1 TYR 74 H 0.21 0.56 0.04 -0.55 8.29 8.55 1lc1A1 TYR 74 HA 0.05 -0.02 0.32 -0.75 4.56 4.16 1lc1A1 TYR 74 HB2 0.10 0.09 -0.08 -0.04 3.06 3.12 1lc1A1 TYR 74 HB3 0.21 0.02 0.04 -0.04 2.98 3.20 1lc1A1 TYR 74 HD2 0.19 -0.02 -0.04 -0.04 7.15 7.24 1lc1A1 TYR 74 HE2 -0.03 -0.04 -0.02 -0.04 6.85 6.72 1lc1A1 ILE 75 H 0.17 0.72 0.01 -0.55 8.25 8.61 1lc1A1 ILE 75 HA -0.11 0.19 0.62 -0.75 4.18 4.12 1lc1A1 ILE 75 HB -0.03 0.01 -0.05 -0.04 1.89 1.78 1lc1A1 ILE 75 HG12 0.36 -0.01 -0.07 -0.04 1.49 1.72 1lc1A1 ILE 75 HG13 0.31 -0.02 0.03 -0.04 1.21 1.49 1lc1A1 ILE 75 HG23 -0.36 -0.00 -0.06 -0.04 0.93 0.47 1lc1A1 ILE 75 HD13 0.09 -0.05 -0.06 -0.04 0.88 0.82 1lc1A1 PRO 76 HA 0.03 0.24 0.50 -0.51 4.44 4.70 1lc1A1 PRO 76 HB2 0.00 -0.05 0.03 -0.04 2.28 2.22 1lc1A1 PRO 76 HB3 0.00 0.11 0.11 -0.04 2.02 2.20 1lc1A1 PRO 76 HG2 -0.02 -0.05 -0.01 -0.04 2.03 1.91 1lc1A1 PRO 76 HG3 -0.02 0.06 0.04 -0.04 2.03 2.07 1lc1A1 PRO 76 HD2 -0.06 0.09 0.16 -0.04 3.68 3.82 1lc1A1 PRO 76 HD3 -0.04 0.25 0.05 -0.04 3.65 3.88 1lc1A1 GLY 77 H 0.03 0.21 0.16 -0.55 8.43 8.28 1lc1A1 GLY 77 HA2 0.03 0.05 0.29 -0.51 4.01 3.88 1lc1A1 GLY 77 HA3 0.02 -0.03 0.32 -0.51 4.01 3.81 1lc1A1 THR 78 H 0.09 0.30 -0.61 -0.55 8.28 7.52 1lc1A1 THR 78 HA 0.13 -0.05 0.58 -0.75 4.39 4.30 1lc1A1 THR 78 HB 0.18 0.14 -0.02 -0.04 4.32 4.57 1lc1A1 THR 78 HG23 0.26 -0.01 -0.09 -0.04 1.22 1.34 1lc1A1 LYS 79 H 0.13 0.10 0.19 -0.55 8.42 8.28 1lc1A1 LYS 79 HA 0.08 0.21 0.63 -0.75 4.32 4.48 1lc1A1 LYS 79 HB2 0.09 -0.05 0.18 -0.04 1.87 2.04 1lc1A1 LYS 79 HB3 0.09 0.04 0.16 -0.04 1.79 2.05 1lc1A1 LYS 79 HG2 0.05 0.02 -0.03 -0.04 1.46 1.47 1lc1A1 LYS 79 HG3 0.05 0.01 0.06 -0.04 1.46 1.53 1lc1A1 LYS 79 HD2 0.05 0.01 0.09 -0.04 1.69 1.81 1lc1A1 LYS 79 HD3 0.06 0.01 0.06 -0.04 1.68 1.77 1lc1A1 LYS 79 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 1lc1A1 LYS 79 HE3 0.03 0.00 0.02 -0.04 2.99 3.01 1lc1A1 MET 80 H 0.15 0.03 -0.49 -0.55 8.47 7.61 1lc1A1 MET 80 HA 0.14 0.12 0.40 -0.75 4.52 4.43 1lc1A1 MET 80 HB2 0.26 -0.01 0.04 -0.04 2.15 2.40 1lc1A1 MET 80 HB3 0.12 -0.00 0.11 -0.04 2.03 2.21 1lc1A1 MET 80 HG2 0.16 -0.19 -0.09 -0.04 2.63 2.46 1lc1A1 MET 80 HG3 0.19 0.10 -0.12 -0.04 2.56 2.69 1lc1A1 MET 80 HE3 0.21 0.02 -0.13 -0.04 2.10 2.16 1lc1A1 ILE 81 H 0.10 0.36 0.30 -0.55 8.25 8.46 1lc1A1 ILE 81 HA 0.07 0.06 0.50 -0.75 4.18 4.06 1lc1A1 ILE 81 HB 0.07 0.01 0.24 -0.04 1.89 2.17 1lc1A1 ILE 81 HG12 0.06 -0.02 0.02 -0.04 1.49 1.50 1lc1A1 ILE 81 HG13 0.07 0.14 0.22 -0.04 1.21 1.60 1lc1A1 ILE 81 HG23 0.05 -0.00 0.02 -0.04 0.93 0.96 1lc1A1 ILE 81 HD13 0.04 -0.01 0.07 -0.04 0.88 0.94 1lc1A1 PHE 82 H 0.11 0.45 0.10 -0.55 8.34 8.44 1lc1A1 PHE 82 HA -0.01 0.12 0.49 -0.75 4.62 4.47 1lc1A1 PHE 82 HB2 0.00 0.11 -0.26 -0.04 3.15 2.96 1lc1A1 PHE 82 HB3 -0.00 -0.09 -0.12 -0.04 3.06 2.81 1lc1A1 PHE 82 HD2 -0.01 -0.01 -0.03 -0.04 7.28 7.18 1lc1A1 PHE 82 HE2 -0.02 -0.10 -0.08 -0.04 7.38 7.14 1lc1A1 PHE 82 HZ -0.02 0.01 0.10 -0.04 7.32 7.38 1lc1A1 ALA 83 H 0.05 0.14 0.12 -0.55 8.40 8.17 1lc1A1 ALA 83 HA -0.07 -0.02 0.37 -0.75 4.34 3.86 1lc1A1 ALA 83 HB3 -0.08 0.02 0.03 -0.04 1.41 1.35 1lc1A1 GLY 84 H -0.56 0.68 -0.07 -0.55 8.43 7.93 1lc1A1 GLY 84 HA2 -0.10 0.25 0.44 -0.51 4.01 4.09 1lc1A1 GLY 84 HA3 -0.17 0.03 0.39 -0.51 4.01 3.76 1lc1A1 ILE 85 H -0.02 0.15 0.08 -0.55 8.25 7.91 1lc1A1 ILE 85 HA 0.23 0.20 0.31 -0.75 4.18 4.16 1lc1A1 ILE 85 HB 0.18 0.07 -0.07 -0.04 1.89 2.03 1lc1A1 ILE 85 HG12 0.11 -0.09 -0.22 -0.04 1.49 1.25 1lc1A1 ILE 85 HG13 0.24 0.08 -0.04 -0.04 1.21 1.45 1lc1A1 ILE 85 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.84 1lc1A1 ILE 85 HD13 0.11 -0.01 -0.18 -0.04 0.88 0.76 1lc1A1 LYS 86 H 0.00 0.10 -0.06 -0.55 8.42 7.91 1lc1A1 LYS 86 HA -0.02 0.10 0.20 -0.75 4.32 3.84 1lc1A1 LYS 86 HB2 0.03 0.04 0.31 -0.04 1.87 2.22 1lc1A1 LYS 86 HB3 0.01 -0.04 0.13 -0.04 1.79 1.84 1lc1A1 LYS 86 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1lc1A1 LYS 86 HG3 0.00 0.20 0.10 -0.04 1.46 1.72 1lc1A1 LYS 86 HD2 0.03 0.02 0.10 -0.04 1.69 1.80 1lc1A1 LYS 86 HD3 0.01 -0.07 0.05 -0.04 1.68 1.63 1lc1A1 LYS 86 HE2 0.00 -0.03 0.02 -0.04 2.99 2.95 1lc1A1 LYS 86 HE3 0.02 0.06 0.04 -0.04 2.99 3.07 1lc1A1 LYS 87 H 0.02 0.19 0.13 -0.55 8.42 8.21 1lc1A1 LYS 87 HA 0.01 0.16 0.65 -0.75 4.32 4.38 1lc1A1 LYS 87 HB2 0.02 -0.04 0.19 -0.04 1.87 2.01 1lc1A1 LYS 87 HB3 0.02 -0.11 0.08 -0.04 1.79 1.74 1lc1A1 LYS 87 HG2 0.01 0.05 0.07 -0.04 1.46 1.55 1lc1A1 LYS 87 HG3 0.01 0.06 0.03 -0.04 1.46 1.52 1lc1A1 LYS 87 HD2 0.02 -0.04 0.05 -0.04 1.69 1.67 1lc1A1 LYS 87 HD3 0.01 0.08 0.03 -0.04 1.68 1.76 1lc1A1 LYS 87 HE2 0.02 0.07 0.05 -0.04 2.99 3.08 1lc1A1 LYS 87 HE3 0.02 -0.12 0.11 -0.04 2.99 2.96 1lc1A1 LYS 88 H 0.01 0.27 0.22 -0.55 8.42 8.37 1lc1A1 LYS 88 HA 0.02 0.10 0.45 -0.75 4.32 4.14 1lc1A1 LYS 88 HB2 0.01 0.01 0.13 -0.04 1.87 1.99 1lc1A1 LYS 88 HB3 0.01 0.05 0.12 -0.04 1.79 1.93 1lc1A1 LYS 88 HG2 0.01 0.04 0.06 -0.04 1.46 1.52 1lc1A1 LYS 88 HG3 0.00 0.02 0.13 -0.04 1.46 1.57 1lc1A1 LYS 88 HD2 0.00 0.06 0.04 -0.04 1.69 1.75 1lc1A1 LYS 88 HD3 0.01 -0.01 0.05 -0.04 1.68 1.68 1lc1A1 LYS 88 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1lc1A1 LYS 88 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 1lc1A1 THR 89 H 0.02 0.07 -0.29 -0.55 8.28 7.53 1lc1A1 THR 89 HA 0.02 0.16 0.70 -0.75 4.39 4.52 1lc1A1 THR 89 HB 0.02 -0.01 0.08 -0.04 4.32 4.37 1lc1A1 THR 89 HG23 0.02 0.04 0.01 -0.04 1.22 1.24 1lc1A1 GLU 90 H 0.03 0.22 -0.12 -0.55 8.60 8.18 1lc1A1 GLU 90 HA 0.04 0.06 0.45 -0.75 4.29 4.09 1lc1A1 GLU 90 HB2 0.05 0.10 0.07 -0.04 2.09 2.27 1lc1A1 GLU 90 HB3 0.06 0.04 -0.01 -0.04 1.99 2.05 1lc1A1 GLU 90 HG2 0.04 0.06 0.04 -0.04 2.34 2.43 1lc1A1 GLU 90 HG3 0.03 -0.09 0.08 -0.04 2.34 2.32 1lc1A1 ARG 91 H 0.04 0.28 -0.35 -0.55 8.46 7.89 1lc1A1 ARG 91 HA 0.07 0.05 0.38 -0.75 4.34 4.09 1lc1A1 ARG 91 HB2 0.04 -0.03 0.06 -0.04 1.90 1.92 1lc1A1 ARG 91 HB3 0.04 0.19 0.12 -0.04 1.80 2.10 1lc1A1 ARG 91 HG2 0.05 -0.01 -0.05 -0.04 1.67 1.61 1lc1A1 ARG 91 HG3 0.03 0.02 -0.01 -0.04 1.67 1.66 1lc1A1 ARG 91 HD2 0.03 0.08 -0.01 -0.04 3.22 3.29 1lc1A1 ARG 91 HD3 0.04 0.01 -0.15 -0.04 3.22 3.09 1lc1A1 GLU 92 H 0.04 0.48 -0.04 -0.55 8.60 8.53 1lc1A1 GLU 92 HA 0.05 0.01 0.49 -0.75 4.29 4.08 1lc1A1 GLU 92 HB2 0.03 0.11 0.18 -0.04 2.09 2.37 1lc1A1 GLU 92 HB3 0.03 0.05 -0.03 -0.04 1.99 1.99 1lc1A1 GLU 92 HG2 0.03 -0.03 0.04 -0.04 2.34 2.33 1lc1A1 GLU 92 HG3 0.03 0.14 0.10 -0.04 2.34 2.57 1lc1A1 ASP 93 H 0.05 0.70 -0.12 -0.55 8.40 8.48 1lc1A1 ASP 93 HA 0.04 0.04 0.27 -0.75 4.63 4.24 1lc1A1 ASP 93 HB2 0.05 0.08 0.08 -0.04 2.71 2.88 1lc1A1 ASP 93 HB3 0.04 -0.11 -0.14 -0.04 2.70 2.45 1lc1A1 LEU 94 H 0.10 0.70 -0.16 -0.55 8.37 8.46 1lc1A1 LEU 94 HA 0.24 -0.05 0.50 -0.75 4.35 4.30 1lc1A1 LEU 94 HB2 0.13 0.19 0.14 -0.04 1.64 2.06 1lc1A1 LEU 94 HB3 0.15 -0.00 -0.09 -0.04 1.64 1.66 1lc1A1 LEU 94 HG 0.32 -0.07 0.02 -0.04 1.64 1.88 1lc1A1 LEU 94 HD13 0.18 0.01 -0.01 -0.04 0.93 1.06 1lc1A1 LEU 94 HD23 0.15 -0.00 -0.08 -0.04 0.89 0.91 1lc1A1 ILE 95 H 0.09 0.44 -0.31 -0.55 8.25 7.92 1lc1A1 ILE 95 HA 0.13 -0.02 0.49 -0.75 4.18 4.02 1lc1A1 ILE 95 HB 0.07 0.19 0.16 -0.04 1.89 2.27 1lc1A1 ILE 95 HG12 0.11 0.25 0.07 -0.04 1.49 1.88 1lc1A1 ILE 95 HG13 0.11 -0.02 0.01 -0.04 1.21 1.26 1lc1A1 ILE 95 HG23 0.16 -0.03 -0.07 -0.04 0.93 0.95 1lc1A1 ILE 95 HD13 0.23 -0.04 -0.14 -0.04 0.88 0.90 1lc1A1 ALA 96 H 0.03 0.64 -0.10 -0.55 8.40 8.43 1lc1A1 ALA 96 HA -0.05 0.02 0.30 -0.75 4.34 3.85 1lc1A1 ALA 96 HB3 0.01 0.04 -0.16 -0.04 1.41 1.27 1lc1A1 TYR 97 H 0.10 0.78 -0.07 -0.55 8.29 8.55 1lc1A1 TYR 97 HA -0.10 -0.05 0.56 -0.75 4.56 4.21 1lc1A1 TYR 97 HB2 -0.06 -0.00 0.22 -0.04 3.06 3.18 1lc1A1 TYR 97 HB3 -0.06 0.14 0.21 -0.04 2.98 3.24 1lc1A1 TYR 97 HD2 -0.10 -0.00 -0.01 -0.04 7.15 6.99 1lc1A1 TYR 97 HE2 -0.80 0.02 -0.02 -0.04 6.85 6.01 1lc1A1 LEU 98 H -0.27 0.77 -0.01 -0.55 8.37 8.31 1lc1A1 LEU 98 HA -0.76 -0.03 0.32 -0.75 4.35 3.12 1lc1A1 LEU 98 HB2 -0.12 0.11 0.09 -0.04 1.64 1.68 1lc1A1 LEU 98 HB3 -0.10 -0.07 0.03 -0.04 1.64 1.46 1lc1A1 LEU 98 HG -0.50 0.01 0.05 -0.04 1.64 1.16 1lc1A1 LEU 98 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.86 1lc1A1 LEU 98 HD23 -0.79 -0.02 -0.03 -0.04 0.89 0.01 1lc1A1 LYS 99 H -0.64 0.64 -0.22 -0.55 8.42 7.65 1lc1A1 LYS 99 HA -0.98 0.00 0.54 -0.75 4.32 3.13 1lc1A1 LYS 99 HB2 -0.43 -0.01 0.07 -0.04 1.87 1.46 1lc1A1 LYS 99 HB3 -0.27 0.15 0.09 -0.04 1.79 1.72 1lc1A1 LYS 99 HG2 -0.11 -0.01 -0.06 -0.04 1.46 1.24 1lc1A1 LYS 99 HG3 -0.16 0.01 -0.14 -0.04 1.46 1.14 1lc1A1 LYS 99 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.58 1lc1A1 LYS 99 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1lc1A1 LYS 99 HE2 -0.02 0.07 0.05 -0.04 2.99 3.05 1lc1A1 LYS 99 HE3 -0.10 -0.05 0.03 -0.04 2.99 2.83 1lc1A1 LYS 100 H -0.27 0.34 -0.28 -0.55 8.42 7.65 1lc1A1 LYS 100 HA -0.11 0.09 0.61 -0.75 4.32 4.15 1lc1A1 LYS 100 HB2 -0.06 0.17 0.28 -0.04 1.87 2.22 1lc1A1 LYS 100 HB3 -0.04 -0.16 0.08 -0.04 1.79 1.62 1lc1A1 LYS 100 HG2 -0.07 0.18 0.09 -0.04 1.46 1.62 1lc1A1 LYS 100 HG3 -0.03 -0.09 0.06 -0.04 1.46 1.36 1lc1A1 LYS 100 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.58 1lc1A1 LYS 100 HD3 -0.07 0.05 -0.07 -0.04 1.68 1.55 1lc1A1 LYS 100 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 1lc1A1 LYS 100 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 1lc1A1 ALA 101 H -0.33 0.74 0.14 -0.55 8.40 8.40 1lc1A1 ALA 101 HA -0.12 -0.05 0.13 -0.75 4.34 3.55 1lc1A1 ALA 101 HB3 -0.54 0.03 0.06 -0.04 1.41 0.91 1lc1A1 THR 102 H -0.14 0.26 -0.66 -0.55 8.28 7.19 1lc1A1 THR 102 HA -0.03 0.12 0.84 -0.75 4.39 4.57 1lc1A1 THR 102 HB 0.02 -0.20 -0.07 -0.04 4.32 4.02 1lc1A1 THR 102 HG23 0.01 0.07 -0.07 -0.04 1.22 1.19 1lc1A1 ASN 103 H -0.06 0.37 0.17 -0.55 8.53 8.47 1lc1A1 ASN 103 HA -0.02 0.09 0.53 -0.75 4.76 4.60 1lc1A1 ASN 103 HB2 -0.02 -0.06 0.12 -0.04 2.88 2.89 1lc1A1 ASN 103 HB3 -0.02 0.10 0.00 -0.04 2.79 2.83 1lc1A1 ASN 103 HD21 -0.04 -0.03 -0.24 -0.04 7.03 6.68 1lc1A1 ASN 103 HD22 -0.09 0.57 0.21 -0.04 7.74 8.39 1lc1A1 GLU 104 H -0.05 0.32 0.10 -0.55 8.60 8.43 1lc1A1 GLU 104 HA -0.02 0.13 0.42 -0.75 4.29 4.07 1lc1A1 GLU 104 HB2 -0.02 0.12 -0.25 -0.04 2.09 1.90 1lc1A1 GLU 104 HB3 -0.03 -0.03 -0.03 -0.04 1.99 1.85 1lc1A1 GLU 104 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 1lc1A1 GLU 104 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36