============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 5 0.900 23.831 -20.548 67.338 -99.200 -91.000 PHE 11 1.000 18.248 -8.068 67.513 -99.200 -91.000 PHE 26 1.000 14.760 -11.847 71.965 -99.200 -91.000 TRP 27 1.040 18.850 -19.489 73.225 -99.200 -91.000 TRP6 27 1.020 20.272 -21.041 74.295 -99.200 -91.000 TRP 30 1.040 18.330 -19.149 82.939 -99.200 -91.000 TRP6 30 1.020 16.325 -17.941 82.614 -99.200 -91.000 TYR 48 0.840 8.287 -22.455 56.983 -99.200 -91.000 TYR 69 0.840 13.772 -5.276 69.660 -99.200 -91.000 PHE 80 1.000 13.152 -8.083 64.776 -99.200 -91.000 PHE 101 1.000 4.147 -16.109 64.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eioA1 ASP 2 HA 0.01 0.00 0.21 -0.75 4.63 4.10 2eioA1 ASP 2 HB2 -0.01 0.05 0.02 -0.04 2.71 2.73 2eioA1 ASP 2 HB3 -0.01 0.01 0.06 -0.04 2.70 2.73 2eioA1 LYS 3 H -0.01 0.10 0.11 -0.55 8.42 8.06 2eioA1 LYS 3 HA -0.01 0.15 0.68 -0.75 4.32 4.38 2eioA1 LYS 3 HB2 -0.01 -0.03 0.01 -0.04 1.87 1.79 2eioA1 LYS 3 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 2eioA1 LYS 3 HG2 -0.00 -0.07 -0.05 -0.04 1.46 1.29 2eioA1 LYS 3 HG3 -0.00 0.06 0.01 -0.04 1.46 1.49 2eioA1 LYS 3 HD2 -0.00 0.00 0.05 -0.04 1.69 1.69 2eioA1 LYS 3 HD3 -0.00 0.06 0.01 -0.04 1.68 1.70 2eioA1 LYS 3 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 2eioA1 LYS 3 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2eioA1 ILE 4 H -0.03 0.07 -0.16 -0.55 8.25 7.57 2eioA1 ILE 4 HA -0.09 0.23 0.58 -0.75 4.18 4.14 2eioA1 ILE 4 HB -0.10 0.06 0.01 -0.04 1.89 1.83 2eioA1 ILE 4 HG12 -0.11 0.02 -0.08 -0.04 1.49 1.28 2eioA1 ILE 4 HG13 -0.07 -0.09 -0.00 -0.04 1.21 1.01 2eioA1 ILE 4 HG23 -0.38 -0.03 -0.35 -0.04 0.93 0.13 2eioA1 ILE 4 HD13 -0.11 0.01 -0.21 -0.04 0.88 0.53 2eioA1 ILE 5 H -0.12 0.53 0.38 -0.55 8.25 8.48 2eioA1 ILE 5 HA -0.03 0.15 0.78 -0.75 4.18 4.32 2eioA1 ILE 5 HB -0.09 -0.04 0.10 -0.04 1.89 1.82 2eioA1 ILE 5 HG12 -0.05 0.11 0.01 -0.04 1.49 1.52 2eioA1 ILE 5 HG13 -0.05 -0.01 -0.02 -0.04 1.21 1.09 2eioA1 ILE 5 HG23 -0.04 -0.02 -0.27 -0.04 0.93 0.56 2eioA1 ILE 5 HD13 -0.01 0.02 -0.12 -0.04 0.88 0.72 2eioA1 HIS 6 H 0.11 0.20 0.16 -0.55 8.41 8.34 2eioA1 HIS 6 HA 0.05 0.08 0.80 -0.75 4.63 4.80 2eioA1 HIS 6 HB2 0.03 -0.00 0.16 -0.04 3.26 3.42 2eioA1 HIS 6 HB3 0.08 0.00 0.05 -0.04 3.20 3.29 2eioA1 HIS 6 HD2 0.14 -0.07 -0.05 -0.04 6.97 6.94 2eioA1 HIS 6 HE1 -0.04 0.10 -0.07 -0.04 7.75 7.70 2eioA1 LEU 7 H 0.07 0.97 0.44 -0.55 8.37 9.31 2eioA1 LEU 7 HA 0.05 0.16 0.76 -0.75 4.35 4.57 2eioA1 LEU 7 HB2 0.07 -0.06 -0.07 -0.04 1.64 1.55 2eioA1 LEU 7 HB3 0.13 -0.11 0.01 -0.04 1.64 1.63 2eioA1 LEU 7 HG -0.05 0.12 -0.19 -0.04 1.64 1.48 2eioA1 LEU 7 HD13 -0.06 -0.02 -0.27 -0.04 0.93 0.55 2eioA1 LEU 7 HD23 -0.11 0.01 -0.26 -0.04 0.89 0.50 2eioA1 THR 8 H 0.10 0.28 0.18 -0.55 8.28 8.29 2eioA1 THR 8 HA 0.07 0.20 0.63 -0.75 4.39 4.54 2eioA1 THR 8 HB 0.05 -0.03 0.14 -0.04 4.32 4.44 2eioA1 THR 8 HG23 0.06 0.06 -0.19 -0.04 1.22 1.11 2eioA1 ASP 9 H 0.05 0.26 0.17 -0.55 8.40 8.33 2eioA1 ASP 9 HA 0.06 0.09 0.42 -0.75 4.63 4.45 2eioA1 ASP 9 HB2 0.03 0.04 0.16 -0.04 2.71 2.90 2eioA1 ASP 9 HB3 0.03 0.10 0.02 -0.04 2.70 2.81 2eioA1 ASP 10 H 0.05 0.07 -0.14 -0.55 8.40 7.84 2eioA1 ASP 10 HA 0.05 0.17 0.46 -0.75 4.63 4.56 2eioA1 ASP 10 HB2 0.04 -0.03 0.05 -0.04 2.71 2.73 2eioA1 ASP 10 HB3 0.03 0.07 0.01 -0.04 2.70 2.77 2eioA1 SER 11 H 0.08 0.08 -0.26 -0.55 8.46 7.80 2eioA1 SER 11 HA 0.03 0.23 0.83 -0.75 4.49 4.83 2eioA1 SER 11 HB2 0.01 0.06 0.10 -0.04 3.95 4.07 2eioA1 SER 11 HB3 0.03 0.01 0.02 -0.04 3.93 3.94 2eioA1 PHE 12 H 0.20 0.33 -0.26 -0.55 8.34 8.06 2eioA1 PHE 12 HA -0.05 0.02 0.27 -0.75 4.62 4.10 2eioA1 PHE 12 HB2 0.02 0.08 0.11 -0.04 3.15 3.32 2eioA1 PHE 12 HB3 0.03 0.08 0.00 -0.04 3.06 3.13 2eioA1 PHE 12 HD2 -0.00 -0.01 -0.18 -0.04 7.28 7.05 2eioA1 PHE 12 HE2 -0.12 0.03 -0.14 -0.04 7.38 7.11 2eioA1 PHE 12 HZ -0.22 0.04 -0.14 -0.04 7.32 6.97 2eioA1 ASP 13 H 0.13 0.19 -0.36 -0.55 8.40 7.81 2eioA1 ASP 13 HA 0.06 0.06 0.43 -0.75 4.63 4.42 2eioA1 ASP 13 HB2 0.09 0.04 0.07 -0.04 2.71 2.86 2eioA1 ASP 13 HB3 0.04 -0.01 0.06 -0.04 2.70 2.75 2eioA1 THR 14 H -0.01 0.11 -0.11 -0.55 8.28 7.73 2eioA1 THR 14 HA -0.03 0.07 0.37 -0.75 4.39 4.05 2eioA1 THR 14 HB -0.02 0.01 0.12 -0.04 4.32 4.39 2eioA1 THR 14 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.02 2eioA1 ASP 15 H -0.10 0.59 -0.06 -0.55 8.40 8.29 2eioA1 ASP 15 HA -0.10 0.11 0.40 -0.75 4.63 4.28 2eioA1 ASP 15 HB2 -0.16 -0.01 -0.08 -0.04 2.71 2.42 2eioA1 ASP 15 HB3 -0.15 -0.00 -0.13 -0.04 2.70 2.38 2eioA1 VAL 16 H -0.38 0.36 -0.27 -0.55 8.24 7.40 2eioA1 VAL 16 HA -0.37 0.27 1.01 -0.75 4.13 4.29 2eioA1 VAL 16 HB -1.35 0.14 0.12 -0.04 2.12 0.98 2eioA1 VAL 16 HG13 -1.31 -0.01 -0.23 -0.04 0.97 -0.63 2eioA1 VAL 16 HG23 -0.87 -0.03 -0.20 -0.04 0.95 -0.19 2eioA1 LEU 17 H -0.30 0.28 0.19 -0.55 8.37 7.99 2eioA1 LEU 17 HA -0.11 -0.06 0.51 -0.75 4.35 3.94 2eioA1 LEU 17 HB2 -0.02 0.09 0.21 -0.04 1.64 1.88 2eioA1 LEU 17 HB3 0.03 0.03 0.10 -0.04 1.64 1.76 2eioA1 LEU 17 HG -0.11 -0.01 0.07 -0.04 1.64 1.55 2eioA1 LEU 17 HD13 0.20 -0.02 -0.00 -0.04 0.93 1.07 2eioA1 LEU 17 HD23 0.09 0.03 -0.07 -0.04 0.89 0.90 2eioA1 LYS 18 H -0.08 0.43 -0.04 -0.55 8.42 8.18 2eioA1 LYS 18 HA -0.02 0.13 0.62 -0.75 4.32 4.30 2eioA1 LYS 18 HB2 -0.04 0.09 0.10 -0.04 1.87 1.99 2eioA1 LYS 18 HB3 -0.02 -0.04 0.14 -0.04 1.79 1.84 2eioA1 LYS 18 HG2 -0.00 0.02 -0.02 -0.04 1.46 1.41 2eioA1 LYS 18 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.28 2eioA1 LYS 18 HD2 -0.01 -0.07 -0.09 -0.04 1.69 1.49 2eioA1 LYS 18 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2eioA1 LYS 18 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 2eioA1 LYS 18 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2eioA1 ALA 19 H -0.08 0.15 -0.77 -0.55 8.40 7.14 2eioA1 ALA 19 HA -0.04 0.06 0.47 -0.75 4.34 4.08 2eioA1 ALA 19 HB3 -0.08 0.07 -0.06 -0.04 1.41 1.30 2eioA1 ASP 20 H -0.02 0.20 0.18 -0.55 8.40 8.22 2eioA1 ASP 20 HA -0.00 0.09 0.84 -0.75 4.63 4.81 2eioA1 ASP 20 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.79 2eioA1 ASP 20 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.67 2eioA1 GLY 21 H 0.01 0.05 0.08 -0.55 8.43 8.02 2eioA1 GLY 21 HA2 0.01 -0.02 0.40 -0.51 4.01 3.89 2eioA1 GLY 21 HA3 0.00 0.23 0.73 -0.51 4.01 4.46 2eioA1 ALA 22 H 0.01 0.18 0.22 -0.55 8.40 8.26 2eioA1 ALA 22 HA 0.04 0.21 0.63 -0.75 4.34 4.47 2eioA1 ALA 22 HB3 0.01 0.01 0.19 -0.04 1.41 1.58 2eioA1 ILE 23 H 0.08 0.46 0.34 -0.55 8.25 8.59 2eioA1 ILE 23 HA 0.00 0.29 1.02 -0.75 4.18 4.73 2eioA1 ILE 23 HB -0.01 -0.12 0.08 -0.04 1.89 1.80 2eioA1 ILE 23 HG12 -0.05 0.02 -0.09 -0.04 1.49 1.32 2eioA1 ILE 23 HG13 -0.02 0.08 -0.47 -0.04 1.21 0.75 2eioA1 ILE 23 HG23 -0.09 -0.01 -0.22 -0.04 0.93 0.57 2eioA1 ILE 23 HD13 -0.14 -0.01 0.03 -0.04 0.88 0.71 2eioA1 LEU 24 H 0.01 0.62 0.32 -0.55 8.37 8.77 2eioA1 LEU 24 HA 0.10 0.21 1.04 -0.75 4.35 4.94 2eioA1 LEU 24 HB2 0.02 0.02 -0.01 -0.04 1.64 1.63 2eioA1 LEU 24 HB3 -0.01 -0.05 0.18 -0.04 1.64 1.72 2eioA1 LEU 24 HG 0.03 -0.01 -0.31 -0.04 1.64 1.30 2eioA1 LEU 24 HD13 0.13 0.03 -0.22 -0.04 0.93 0.84 2eioA1 LEU 24 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 2eioA1 VAL 25 H 0.17 0.86 0.40 -0.55 8.24 9.12 2eioA1 VAL 25 HA -0.04 0.29 0.96 -0.75 4.13 4.58 2eioA1 VAL 25 HB 0.29 -0.02 0.13 -0.04 2.12 2.48 2eioA1 VAL 25 HG13 -0.34 -0.03 -0.26 -0.04 0.97 0.29 2eioA1 VAL 25 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 2eioA1 ASP 26 H -0.08 0.64 0.40 -0.55 8.40 8.81 2eioA1 ASP 26 HA 0.09 0.32 1.07 -0.75 4.63 5.36 2eioA1 ASP 26 HB2 -0.01 0.03 -0.06 -0.04 2.71 2.63 2eioA1 ASP 26 HB3 -0.05 0.06 0.11 -0.04 2.70 2.77 2eioA1 PHE 27 H 0.37 0.56 0.30 -0.55 8.34 9.02 2eioA1 PHE 27 HA 0.13 0.24 0.87 -0.75 4.62 5.10 2eioA1 PHE 27 HB2 0.05 -0.03 0.22 -0.04 3.15 3.35 2eioA1 PHE 27 HB3 0.02 -0.03 0.03 -0.04 3.06 3.05 2eioA1 PHE 27 HD2 0.04 0.07 -0.06 -0.04 7.28 7.29 2eioA1 PHE 27 HE2 0.03 -0.03 -0.17 -0.04 7.38 7.16 2eioA1 PHE 27 HZ -0.02 0.04 -0.18 -0.04 7.32 7.12 2eioA1 TRP 28 H 0.02 0.51 0.38 -0.55 7.97 8.34 2eioA1 TRP 28 HA -0.11 0.13 0.83 -0.75 4.62 4.71 2eioA1 TRP 28 HB2 -0.12 -0.02 0.05 -0.04 3.23 3.10 2eioA1 TRP 28 HB3 -0.06 0.08 -0.30 -0.04 3.23 2.90 2eioA1 TRP 28 HD1 -0.07 0.18 -0.08 -0.04 7.22 7.20 2eioA1 TRP 28 HE1 0.00 -0.03 -0.32 -0.04 10.20 9.81 2eioA1 TRP 28 HE3 -0.14 0.12 -0.26 -0.04 7.59 7.27 2eioA1 TRP 28 HZ2 0.04 0.04 -0.09 -0.04 7.44 7.40 2eioA1 TRP 28 HZ3 -0.07 0.02 -0.20 -0.04 7.13 6.84 2eioA1 TRP 28 HH2 -0.01 0.04 -0.07 -0.04 7.19 7.10 2eioA1 ALA 29 H -0.09 0.39 0.23 -0.55 8.40 8.38 2eioA1 ALA 29 HA -1.02 0.07 0.57 -0.75 4.34 3.20 2eioA1 ALA 29 HB3 -1.21 0.03 -0.03 -0.04 1.41 0.15 2eioA1 GLU 30 H -0.40 0.16 0.15 -0.55 8.60 7.96 2eioA1 GLU 30 HA 0.11 0.17 0.47 -0.75 4.29 4.28 2eioA1 GLU 30 HB2 0.00 -0.03 0.14 -0.04 2.09 2.16 2eioA1 GLU 30 HB3 0.08 0.05 0.00 -0.04 1.99 2.08 2eioA1 GLU 30 HG2 0.10 0.04 0.01 -0.04 2.34 2.45 2eioA1 GLU 30 HG3 0.10 0.04 0.04 -0.04 2.34 2.48 2eioA1 TRP 31 H -0.66 0.03 -0.10 -0.55 7.97 6.69 2eioA1 TRP 31 HA 0.04 0.18 0.47 -0.75 4.62 4.55 2eioA1 TRP 31 HB2 0.01 0.05 0.11 -0.04 3.23 3.36 2eioA1 TRP 31 HB3 0.01 0.04 0.07 -0.04 3.23 3.31 2eioA1 TRP 31 HD1 -0.03 0.02 0.04 -0.04 7.22 7.21 2eioA1 TRP 31 HE1 -0.07 0.01 -0.00 -0.04 10.20 10.09 2eioA1 TRP 31 HE3 0.01 0.02 -0.33 -0.04 7.59 7.25 2eioA1 TRP 31 HZ2 -0.04 0.03 -0.10 -0.04 7.44 7.28 2eioA1 TRP 31 HZ3 0.01 0.03 -0.07 -0.04 7.13 7.06 2eioA1 TRP 31 HH2 -0.01 0.06 -0.08 -0.04 7.19 7.12 2eioA1 CYS 32 H -0.41 0.19 -0.74 -0.55 8.50 7.00 2eioA1 CYS 32 HA 0.08 0.18 0.82 -0.75 4.58 4.91 2eioA1 CYS 32 HB2 -0.43 0.06 -0.04 -0.04 2.97 2.51 2eioA1 CYS 32 HB3 -0.44 0.02 0.11 -0.04 2.97 2.62 2eioA1 GLY 33 H 0.08 0.27 0.11 -0.55 8.43 8.34 2eioA1 GLY 33 HA2 0.04 0.09 0.36 -0.51 4.01 3.98 2eioA1 GLY 33 HA3 0.04 0.09 0.34 -0.51 4.01 3.96 2eioA1 PRO 34 HA 0.01 0.07 0.45 -0.51 4.44 4.45 2eioA1 PRO 34 HB2 0.01 0.05 0.07 -0.04 2.28 2.37 2eioA1 PRO 34 HB3 0.01 -0.00 0.12 -0.04 2.02 2.10 2eioA1 PRO 34 HG2 0.03 0.10 0.11 -0.04 2.03 2.24 2eioA1 PRO 34 HG3 0.02 0.06 0.09 -0.04 2.03 2.17 2eioA1 PRO 34 HD2 0.04 0.07 0.04 -0.04 3.68 3.79 2eioA1 PRO 34 HD3 0.04 0.11 0.17 -0.04 3.65 3.94 2eioA1 CYS 35 H 0.00 0.16 -0.39 -0.55 8.50 7.72 2eioA1 CYS 35 HA 0.01 0.03 0.36 -0.75 4.58 4.23 2eioA1 CYS 35 HB2 0.05 0.29 0.19 -0.04 2.97 3.46 2eioA1 CYS 35 HB3 0.15 -0.05 0.04 -0.04 2.97 3.08 2eioA1 LYS 36 H 0.01 0.44 -0.05 -0.55 8.42 8.27 2eioA1 LYS 36 HA -0.06 -0.01 0.40 -0.75 4.32 3.89 2eioA1 LYS 36 HB2 0.01 0.16 0.17 -0.04 1.87 2.16 2eioA1 LYS 36 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.77 2eioA1 LYS 36 HG2 0.03 -0.07 0.05 -0.04 1.46 1.43 2eioA1 LYS 36 HG3 0.05 0.11 0.08 -0.04 1.46 1.66 2eioA1 LYS 36 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 2eioA1 LYS 36 HD3 0.06 -0.05 0.04 -0.04 1.68 1.68 2eioA1 LYS 36 HE2 0.05 -0.05 0.00 -0.04 2.99 2.95 2eioA1 LYS 36 HE3 0.05 0.35 0.01 -0.04 2.99 3.36 2eioA1 MET 37 H -0.01 0.35 -0.31 -0.55 8.47 7.94 2eioA1 MET 37 HA -0.02 0.09 0.63 -0.75 4.52 4.46 2eioA1 MET 37 HB2 -0.01 0.08 0.16 -0.04 2.15 2.34 2eioA1 MET 37 HB3 -0.01 -0.04 0.08 -0.04 2.03 2.01 2eioA1 MET 37 HG2 -0.00 -0.00 0.00 -0.04 2.63 2.59 2eioA1 MET 37 HG3 0.00 0.09 -0.01 -0.04 2.56 2.60 2eioA1 MET 37 HE3 0.01 -0.01 -0.15 -0.04 2.10 1.91 2eioA1 ILE 38 H -0.03 0.47 -0.04 -0.55 8.25 8.10 2eioA1 ILE 38 HA -0.04 0.11 0.69 -0.75 4.18 4.19 2eioA1 ILE 38 HB -0.04 -0.05 0.06 -0.04 1.89 1.82 2eioA1 ILE 38 HG12 -0.02 0.01 0.04 -0.04 1.49 1.47 2eioA1 ILE 38 HG13 -0.06 0.06 -0.40 -0.04 1.21 0.78 2eioA1 ILE 38 HG23 -0.02 0.12 0.04 -0.04 0.93 1.02 2eioA1 ILE 38 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.65 2eioA1 ALA 39 H -0.08 0.29 -0.45 -0.55 8.40 7.61 2eioA1 ALA 39 HA -0.16 0.01 0.37 -0.75 4.34 3.81 2eioA1 ALA 39 HB3 -0.19 0.06 0.06 -0.04 1.41 1.30 2eioA1 PRO 40 HA -0.06 0.04 0.39 -0.51 4.44 4.31 2eioA1 PRO 40 HB2 -0.03 0.01 0.01 -0.04 2.28 2.22 2eioA1 PRO 40 HB3 -0.04 0.03 0.11 -0.04 2.02 2.09 2eioA1 PRO 40 HG2 -0.04 0.08 0.02 -0.04 2.03 2.05 2eioA1 PRO 40 HG3 -0.03 0.04 0.10 -0.04 2.03 2.09 2eioA1 PRO 40 HD2 -0.06 0.06 -0.23 -0.04 3.68 3.41 2eioA1 PRO 40 HD3 -0.07 0.16 0.16 -0.04 3.65 3.87 2eioA1 ILE 41 H -0.05 0.23 -0.79 -0.55 8.25 7.09 2eioA1 ILE 41 HA -0.02 0.01 0.45 -0.75 4.18 3.86 2eioA1 ILE 41 HB -0.04 0.36 0.07 -0.04 1.89 2.24 2eioA1 ILE 41 HG12 -0.02 -0.10 0.02 -0.04 1.49 1.35 2eioA1 ILE 41 HG13 -0.03 0.08 0.02 -0.04 1.21 1.25 2eioA1 ILE 41 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.66 2eioA1 ILE 41 HD13 -0.02 -0.05 -0.00 -0.04 0.88 0.77 2eioA1 LEU 42 H -0.07 0.53 -0.02 -0.55 8.37 8.26 2eioA1 LEU 42 HA -0.05 -0.00 0.36 -0.75 4.35 3.90 2eioA1 LEU 42 HB2 -0.12 0.12 0.09 -0.04 1.64 1.70 2eioA1 LEU 42 HB3 -0.10 -0.05 -0.02 -0.04 1.64 1.44 2eioA1 LEU 42 HG -0.08 0.26 0.02 -0.04 1.64 1.80 2eioA1 LEU 42 HD13 -0.12 -0.02 -0.11 -0.04 0.93 0.64 2eioA1 LEU 42 HD23 -0.06 -0.02 -0.11 -0.04 0.89 0.67 2eioA1 ASP 43 H -0.06 0.31 -0.48 -0.55 8.40 7.63 2eioA1 ASP 43 HA -0.05 0.03 0.42 -0.75 4.63 4.28 2eioA1 ASP 43 HB2 -0.04 0.26 0.17 -0.04 2.71 3.06 2eioA1 ASP 43 HB3 -0.03 -0.02 0.00 -0.04 2.70 2.61 2eioA1 GLU 44 H -0.02 0.38 -0.08 -0.55 8.60 8.33 2eioA1 GLU 44 HA 0.01 0.03 0.40 -0.75 4.29 3.97 2eioA1 GLU 44 HB2 0.00 0.12 0.23 -0.04 2.09 2.40 2eioA1 GLU 44 HB3 0.02 -0.02 -0.04 -0.04 1.99 1.91 2eioA1 GLU 44 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.34 2eioA1 GLU 44 HG3 -0.00 0.04 0.07 -0.04 2.34 2.40 2eioA1 ILE 45 H 0.01 0.53 -0.08 -0.55 8.25 8.16 2eioA1 ILE 45 HA 0.16 0.02 0.34 -0.75 4.18 3.94 2eioA1 ILE 45 HB -0.03 0.06 0.02 -0.04 1.89 1.90 2eioA1 ILE 45 HG12 -0.00 0.16 0.06 -0.04 1.49 1.67 2eioA1 ILE 45 HG13 -0.04 -0.03 -0.10 -0.04 1.21 0.99 2eioA1 ILE 45 HG23 -0.19 0.00 -0.21 -0.04 0.93 0.49 2eioA1 ILE 45 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 2eioA1 ALA 46 H 0.00 0.45 -0.38 -0.55 8.40 7.93 2eioA1 ALA 46 HA 0.02 0.02 0.29 -0.75 4.34 3.92 2eioA1 ALA 46 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 2eioA1 ASP 47 H 0.02 0.39 -0.17 -0.55 8.40 8.10 2eioA1 ASP 47 HA 0.01 0.09 0.64 -0.75 4.63 4.62 2eioA1 ASP 47 HB2 0.01 0.07 0.12 -0.04 2.71 2.87 2eioA1 ASP 47 HB3 0.00 -0.02 0.07 -0.04 2.70 2.71 2eioA1 GLU 48 H 0.07 0.40 -0.11 -0.55 8.60 8.42 2eioA1 GLU 48 HA -0.03 0.07 0.56 -0.75 4.29 4.14 2eioA1 GLU 48 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 2eioA1 GLU 48 HB3 0.17 0.03 0.12 -0.04 1.99 2.27 2eioA1 GLU 48 HG2 -0.29 0.04 -0.20 -0.04 2.34 1.85 2eioA1 GLU 48 HG3 -0.09 -0.02 0.06 -0.04 2.34 2.24 2eioA1 TYR 49 H 0.21 0.55 -0.20 -0.55 8.29 8.30 2eioA1 TYR 49 HA -0.01 0.19 0.82 -0.75 4.56 4.80 2eioA1 TYR 49 HB2 -0.01 0.15 -0.00 -0.04 3.06 3.16 2eioA1 TYR 49 HB3 -0.01 -0.12 0.11 -0.04 2.98 2.92 2eioA1 TYR 49 HD2 -0.00 0.01 -0.08 -0.04 7.15 7.03 2eioA1 TYR 49 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.70 2eioA1 GLN 50 H 0.04 0.18 -0.52 -0.55 8.47 7.63 2eioA1 GLN 50 HA 0.03 0.10 0.58 -0.75 4.36 4.32 2eioA1 GLN 50 HB2 0.02 0.10 0.29 -0.04 2.15 2.52 2eioA1 GLN 50 HB3 0.00 0.02 0.18 -0.04 2.02 2.18 2eioA1 GLN 50 HG2 0.00 -0.03 -0.08 -0.04 2.40 2.25 2eioA1 GLN 50 HG3 0.00 0.00 0.11 -0.04 2.39 2.46 2eioA1 GLN 50 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.89 2eioA1 GLN 50 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 2eioA1 GLY 51 H 0.02 0.19 0.22 -0.55 8.43 8.32 2eioA1 GLY 51 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 2eioA1 GLY 51 HA3 0.00 0.22 0.88 -0.51 4.01 4.59 2eioA1 LYS 52 H 0.05 0.49 -0.05 -0.55 8.42 8.35 2eioA1 LYS 52 HA 0.03 0.15 0.94 -0.75 4.32 4.69 2eioA1 LYS 52 HB2 0.13 0.06 0.02 -0.04 1.87 2.04 2eioA1 LYS 52 HB3 0.07 -0.04 0.10 -0.04 1.79 1.87 2eioA1 LYS 52 HG2 0.01 0.02 -0.16 -0.04 1.46 1.28 2eioA1 LYS 52 HG3 -0.00 0.03 -0.17 -0.04 1.46 1.28 2eioA1 LYS 52 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 2eioA1 LYS 52 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.54 2eioA1 LYS 52 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 2eioA1 LYS 52 HE3 -0.09 0.03 -0.03 -0.04 2.99 2.85 2eioA1 LEU 53 H 0.07 0.34 0.28 -0.55 8.37 8.52 2eioA1 LEU 53 HA 0.02 0.24 0.80 -0.75 4.35 4.66 2eioA1 LEU 53 HB2 0.04 0.05 -0.22 -0.04 1.64 1.47 2eioA1 LEU 53 HB3 0.10 0.01 -0.06 -0.04 1.64 1.65 2eioA1 LEU 53 HG -0.01 -0.01 -0.54 -0.04 1.64 1.04 2eioA1 LEU 53 HD13 -0.01 0.01 -0.24 -0.04 0.93 0.66 2eioA1 LEU 53 HD23 -0.14 -0.02 -0.18 -0.04 0.89 0.51 2eioA1 THR 54 H -0.00 0.62 0.30 -0.55 8.28 8.64 2eioA1 THR 54 HA -0.01 0.16 0.94 -0.75 4.39 4.72 2eioA1 THR 54 HB -0.04 0.02 0.14 -0.04 4.32 4.40 2eioA1 THR 54 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.06 2eioA1 VAL 55 H -0.04 0.23 0.13 -0.55 8.24 8.01 2eioA1 VAL 55 HA -0.04 0.16 0.92 -0.75 4.13 4.41 2eioA1 VAL 55 HB -0.06 -0.04 0.10 -0.04 2.12 2.09 2eioA1 VAL 55 HG13 -0.09 0.00 -0.17 -0.04 0.97 0.67 2eioA1 VAL 55 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.75 2eioA1 ALA 56 H -0.07 0.76 0.33 -0.55 8.40 8.88 2eioA1 ALA 56 HA -0.14 0.20 1.10 -0.75 4.34 4.74 2eioA1 ALA 56 HB3 -0.11 -0.01 -0.11 -0.04 1.41 1.14 2eioA1 LYS 57 H -0.19 0.62 0.29 -0.55 8.42 8.59 2eioA1 LYS 57 HA -0.03 0.23 1.10 -0.75 4.32 4.86 2eioA1 LYS 57 HB2 -0.27 0.01 0.03 -0.04 1.87 1.60 2eioA1 LYS 57 HB3 0.10 -0.06 -0.06 -0.04 1.79 1.73 2eioA1 LYS 57 HG2 -0.23 0.04 -0.07 -0.04 1.46 1.16 2eioA1 LYS 57 HG3 -0.24 0.00 -0.28 -0.04 1.46 0.90 2eioA1 LYS 57 HD2 -0.35 0.04 -0.13 -0.04 1.69 1.20 2eioA1 LYS 57 HD3 -0.75 -0.05 -0.11 -0.04 1.68 0.73 2eioA1 LYS 57 HE2 -0.53 -0.03 -0.10 -0.04 2.99 2.28 2eioA1 LYS 57 HE3 -0.27 0.02 -0.12 -0.04 2.99 2.58 2eioA1 LEU 58 H 0.13 0.74 0.29 -0.55 8.37 8.99 2eioA1 LEU 58 HA 0.08 0.14 0.83 -0.75 4.35 4.65 2eioA1 LEU 58 HB2 -0.14 0.04 -0.23 -0.04 1.64 1.27 2eioA1 LEU 58 HB3 -0.47 -0.00 0.02 -0.04 1.64 1.15 2eioA1 LEU 58 HG 0.04 0.00 -0.23 -0.04 1.64 1.41 2eioA1 LEU 58 HD13 0.06 -0.01 -0.19 -0.04 0.93 0.75 2eioA1 LEU 58 HD23 0.08 -0.01 -0.45 -0.04 0.89 0.48 2eioA1 ASN 59 H 0.03 0.27 0.07 -0.55 8.53 8.35 2eioA1 ASN 59 HA -1.07 0.29 0.76 -0.75 4.76 3.99 2eioA1 ASN 59 HB2 -0.31 0.08 0.07 -0.04 2.88 2.69 2eioA1 ASN 59 HB3 -0.17 0.02 0.22 -0.04 2.79 2.81 2eioA1 ASN 59 HD21 -0.79 -0.07 0.02 -0.04 7.03 6.15 2eioA1 ASN 59 HD22 -1.21 0.10 -0.03 -0.04 7.74 6.56 2eioA1 ILE 60 H -0.28 0.51 0.31 -0.55 8.25 8.24 2eioA1 ILE 60 HA 0.01 0.23 0.26 -0.75 4.18 3.93 2eioA1 ILE 60 HB 0.08 0.05 0.01 -0.04 1.89 2.00 2eioA1 ILE 60 HG12 -0.15 0.14 -0.04 -0.04 1.49 1.39 2eioA1 ILE 60 HG13 0.06 -0.05 -0.21 -0.04 1.21 0.97 2eioA1 ILE 60 HG23 0.18 0.02 -0.00 -0.04 0.93 1.09 2eioA1 ILE 60 HD13 0.17 0.01 -0.16 -0.04 0.88 0.86 2eioA1 ASP 61 H -0.19 0.03 -0.27 -0.55 8.40 7.43 2eioA1 ASP 61 HA 0.07 0.17 0.53 -0.75 4.63 4.66 2eioA1 ASP 61 HB2 -0.09 -0.07 0.09 -0.04 2.71 2.60 2eioA1 ASP 61 HB3 0.04 0.08 0.00 -0.04 2.70 2.79 2eioA1 GLN 62 H -0.10 0.08 -0.12 -0.55 8.47 7.78 2eioA1 GLN 62 HA -0.01 0.17 0.65 -0.75 4.36 4.42 2eioA1 GLN 62 HB2 -0.03 0.05 0.06 -0.04 2.15 2.20 2eioA1 GLN 62 HB3 -0.00 0.02 0.15 -0.04 2.02 2.15 2eioA1 GLN 62 HG2 -0.03 0.04 -0.03 -0.04 2.40 2.34 2eioA1 GLN 62 HG3 -0.12 -0.15 0.06 -0.04 2.39 2.14 2eioA1 GLN 62 HE21 0.03 0.04 0.01 -0.04 6.97 7.00 2eioA1 GLN 62 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.65 2eioA1 ASN 63 H -0.02 0.14 -0.49 -0.55 8.53 7.61 2eioA1 ASN 63 HA 0.02 0.12 0.72 -0.75 4.76 4.86 2eioA1 ASN 63 HB2 0.02 0.08 0.01 -0.04 2.88 2.95 2eioA1 ASN 63 HB3 0.03 -0.16 0.10 -0.04 2.79 2.72 2eioA1 ASN 63 HD21 0.04 0.13 0.05 -0.04 7.03 7.21 2eioA1 ASN 63 HD22 0.00 0.08 -0.02 -0.04 7.74 7.76 2eioA1 PRO 64 HA 0.04 0.14 0.55 -0.51 4.44 4.66 2eioA1 PRO 64 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 2eioA1 PRO 64 HB3 0.02 0.10 0.13 -0.04 2.02 2.23 2eioA1 PRO 64 HG2 0.01 -0.01 -0.04 -0.04 2.03 1.96 2eioA1 PRO 64 HG3 0.01 0.07 0.01 -0.04 2.03 2.08 2eioA1 PRO 64 HD2 0.01 0.07 0.00 -0.04 3.68 3.73 2eioA1 PRO 64 HD3 0.01 0.27 -0.26 -0.04 3.65 3.63 2eioA1 GLY 65 H 0.02 -0.01 -0.37 -0.55 8.43 7.52 2eioA1 GLY 65 HA2 -0.00 0.20 0.52 -0.51 4.01 4.21 2eioA1 GLY 65 HA3 0.00 0.01 0.24 -0.51 4.01 3.75 2eioA1 THR 66 H 0.03 0.11 -0.13 -0.55 8.28 7.74 2eioA1 THR 66 HA -0.04 0.14 0.42 -0.75 4.39 4.16 2eioA1 THR 66 HB 0.18 -0.00 0.00 -0.04 4.32 4.46 2eioA1 THR 66 HG23 -0.38 0.02 -0.17 -0.04 1.22 0.65 2eioA1 ALA 67 H 0.09 0.12 -0.10 -0.55 8.40 7.96 2eioA1 ALA 67 HA -0.30 0.01 0.27 -0.75 4.34 3.56 2eioA1 ALA 67 HB3 -0.07 0.05 0.01 -0.04 1.41 1.35 2eioA1 PRO 68 HA -0.05 0.03 0.40 -0.51 4.44 4.32 2eioA1 PRO 68 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.20 2eioA1 PRO 68 HB3 -0.03 0.01 0.06 -0.04 2.02 2.03 2eioA1 PRO 68 HG2 -0.03 0.28 -0.03 -0.04 2.03 2.20 2eioA1 PRO 68 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 2eioA1 PRO 68 HD2 -0.00 -0.19 -0.71 -0.04 3.68 2.74 2eioA1 PRO 68 HD3 -0.01 0.15 -0.01 -0.04 3.65 3.73 2eioA1 LYS 69 H -0.08 0.43 -0.35 -0.55 8.42 7.87 2eioA1 LYS 69 HA -0.18 0.04 0.47 -0.75 4.32 3.90 2eioA1 LYS 69 HB2 -0.30 0.15 0.14 -0.04 1.87 1.81 2eioA1 LYS 69 HB3 -0.53 -0.05 0.04 -0.04 1.79 1.21 2eioA1 LYS 69 HG2 -0.13 -0.04 0.04 -0.04 1.46 1.30 2eioA1 LYS 69 HG3 -0.10 0.19 0.10 -0.04 1.46 1.61 2eioA1 LYS 69 HD2 -0.09 -0.06 -0.01 -0.04 1.69 1.49 2eioA1 LYS 69 HD3 -0.12 -0.01 -0.00 -0.04 1.68 1.50 2eioA1 LYS 69 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2eioA1 LYS 69 HE3 -0.04 0.03 -0.06 -0.04 2.99 2.88 2eioA1 TYR 70 H -0.01 0.40 -0.25 -0.55 8.29 7.88 2eioA1 TYR 70 HA -0.00 0.23 0.90 -0.75 4.56 4.94 2eioA1 TYR 70 HB2 -0.09 -0.02 0.00 -0.04 3.06 2.91 2eioA1 TYR 70 HB3 -0.00 -0.02 0.11 -0.04 2.98 3.02 2eioA1 TYR 70 HD2 0.04 0.06 -0.09 -0.04 7.15 7.13 2eioA1 TYR 70 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.73 2eioA1 GLY 71 H -0.05 0.34 -0.32 -0.55 8.43 7.86 2eioA1 GLY 71 HA2 -0.03 0.03 0.23 -0.51 4.01 3.73 2eioA1 GLY 71 HA3 -0.01 0.04 0.35 -0.51 4.01 3.87 2eioA1 ILE 72 H -0.07 0.42 -0.23 -0.55 8.25 7.81 2eioA1 ILE 72 HA -0.08 0.09 0.67 -0.75 4.18 4.10 2eioA1 ILE 72 HB -0.29 -0.10 0.04 -0.04 1.89 1.50 2eioA1 ILE 72 HG12 -0.18 0.06 -0.13 -0.04 1.49 1.19 2eioA1 ILE 72 HG13 -0.17 0.06 -0.22 -0.04 1.21 0.84 2eioA1 ILE 72 HG23 -0.22 -0.03 -0.21 -0.04 0.93 0.43 2eioA1 ILE 72 HD13 -0.99 -0.03 -0.10 -0.04 0.88 -0.29 2eioA1 ARG 73 H -0.03 0.16 0.14 -0.55 8.46 8.18 2eioA1 ARG 73 HA -0.01 0.14 0.56 -0.75 4.34 4.27 2eioA1 ARG 73 HB2 -0.01 -0.05 0.13 -0.04 1.90 1.94 2eioA1 ARG 73 HB3 0.00 -0.02 -0.05 -0.04 1.80 1.68 2eioA1 ARG 73 HG2 -0.01 0.01 -0.08 -0.04 1.67 1.54 2eioA1 ARG 73 HG3 -0.01 0.12 -0.03 -0.04 1.67 1.70 2eioA1 ARG 73 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 2eioA1 ARG 73 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 2eioA1 GLY 74 H -0.00 0.11 0.07 -0.55 8.43 8.05 2eioA1 GLY 74 HA2 0.08 0.21 0.82 -0.51 4.01 4.61 2eioA1 GLY 74 HA3 0.05 0.02 0.27 -0.51 4.01 3.85 2eioA1 ILE 75 H 0.10 0.22 0.15 -0.55 8.25 8.17 2eioA1 ILE 75 HA 0.04 0.19 0.60 -0.75 4.18 4.25 2eioA1 ILE 75 HB 0.04 0.11 0.11 -0.04 1.89 2.10 2eioA1 ILE 75 HG12 0.06 -0.00 -0.01 -0.04 1.49 1.50 2eioA1 ILE 75 HG13 -0.10 -0.02 -0.21 -0.04 1.21 0.84 2eioA1 ILE 75 HG23 0.07 -0.00 -0.36 -0.04 0.93 0.59 2eioA1 ILE 75 HD13 -0.51 -0.04 -0.18 -0.04 0.88 0.11 2eioA1 PRO 76 HA 0.07 0.21 0.47 -0.51 4.44 4.68 2eioA1 PRO 76 HB2 0.02 0.14 -0.20 -0.04 2.28 2.19 2eioA1 PRO 76 HB3 0.05 0.05 0.03 -0.04 2.02 2.11 2eioA1 PRO 76 HG2 0.00 0.07 -0.25 -0.04 2.03 1.81 2eioA1 PRO 76 HG3 0.01 -0.11 -0.12 -0.04 2.03 1.77 2eioA1 PRO 76 HD2 0.01 -0.04 0.06 -0.04 3.68 3.67 2eioA1 PRO 76 HD3 0.02 0.13 0.56 -0.04 3.65 4.32 2eioA1 THR 77 H 0.14 0.34 0.32 -0.55 8.28 8.54 2eioA1 THR 77 HA 0.02 0.27 1.01 -0.75 4.39 4.93 2eioA1 THR 77 HB 0.05 -0.11 0.11 -0.04 4.32 4.33 2eioA1 THR 77 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.06 2eioA1 LEU 78 H -0.01 0.86 0.41 -0.55 8.37 9.09 2eioA1 LEU 78 HA 0.11 0.35 1.15 -0.75 4.35 5.21 2eioA1 LEU 78 HB2 -0.17 -0.04 0.11 -0.04 1.64 1.49 2eioA1 LEU 78 HB3 -0.04 0.03 -0.07 -0.04 1.64 1.52 2eioA1 LEU 78 HG -0.04 -0.05 -0.33 -0.04 1.64 1.17 2eioA1 LEU 78 HD13 -0.11 -0.01 -0.16 -0.04 0.93 0.61 2eioA1 LEU 78 HD23 0.02 0.05 -0.07 -0.04 0.89 0.84 2eioA1 LEU 79 H 0.17 0.67 0.34 -0.55 8.37 9.00 2eioA1 LEU 79 HA 0.02 0.26 1.03 -0.75 4.35 4.90 2eioA1 LEU 79 HB2 0.35 -0.03 0.07 -0.04 1.64 2.00 2eioA1 LEU 79 HB3 -0.04 -0.01 -0.04 -0.04 1.64 1.51 2eioA1 LEU 79 HG -0.16 0.04 0.00 -0.04 1.64 1.49 2eioA1 LEU 79 HD13 0.02 0.04 -0.13 -0.04 0.93 0.81 2eioA1 LEU 79 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.76 2eioA1 LEU 80 H -0.00 0.58 0.32 -0.55 8.37 8.73 2eioA1 LEU 80 HA 0.09 0.22 1.11 -0.75 4.35 5.02 2eioA1 LEU 80 HB2 0.17 -0.03 -0.04 -0.04 1.64 1.70 2eioA1 LEU 80 HB3 0.05 -0.07 0.20 -0.04 1.64 1.77 2eioA1 LEU 80 HG -0.02 0.03 -0.25 -0.04 1.64 1.36 2eioA1 LEU 80 HD13 0.02 0.02 -0.14 -0.04 0.93 0.78 2eioA1 LEU 80 HD23 -0.18 0.01 -0.14 -0.04 0.89 0.55 2eioA1 PHE 81 H 0.24 0.89 0.43 -0.55 8.34 9.34 2eioA1 PHE 81 HA 0.01 0.37 0.95 -0.75 4.62 5.20 2eioA1 PHE 81 HB2 -0.05 0.03 0.12 -0.04 3.15 3.21 2eioA1 PHE 81 HB3 -0.02 -0.04 -0.12 -0.04 3.06 2.83 2eioA1 PHE 81 HD2 0.01 0.05 -0.34 -0.04 7.28 6.95 2eioA1 PHE 81 HE2 0.11 0.01 -0.20 -0.04 7.38 7.26 2eioA1 PHE 81 HZ -0.55 -0.01 -0.15 -0.04 7.32 6.57 2eioA1 LYS 82 H 0.15 0.55 0.09 -0.55 8.42 8.65 2eioA1 LYS 82 HA 0.06 0.06 0.63 -0.75 4.32 4.31 2eioA1 LYS 82 HB2 0.03 0.04 0.08 -0.04 1.87 1.99 2eioA1 LYS 82 HB3 0.03 -0.00 0.04 -0.04 1.79 1.81 2eioA1 LYS 82 HG2 0.01 -0.05 0.04 -0.04 1.46 1.41 2eioA1 LYS 82 HG3 0.01 0.02 -0.39 -0.04 1.46 1.06 2eioA1 LYS 82 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.59 2eioA1 LYS 82 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 2eioA1 LYS 82 HE2 -0.05 -0.06 -0.03 -0.04 2.99 2.81 2eioA1 LYS 82 HE3 -0.05 0.08 0.05 -0.04 2.99 3.03 2eioA1 ASN 83 H 0.05 0.24 -0.09 -0.55 8.53 8.18 2eioA1 ASN 83 HA 0.02 0.32 0.40 -0.75 4.76 4.75 2eioA1 ASN 83 HB2 0.02 0.07 0.14 -0.04 2.88 3.07 2eioA1 ASN 83 HB3 0.02 -0.13 0.12 -0.04 2.79 2.76 2eioA1 ASN 83 HD21 0.03 -0.05 0.06 -0.04 7.03 7.03 2eioA1 ASN 83 HD22 0.03 0.01 0.08 -0.04 7.74 7.82 2eioA1 GLY 84 H 0.04 0.18 0.07 -0.55 8.43 8.16 2eioA1 GLY 84 HA2 0.05 -0.16 0.44 -0.51 4.01 3.84 2eioA1 GLY 84 HA3 0.08 0.10 0.43 -0.51 4.01 4.11 2eioA1 GLU 85 H 0.23 0.19 -0.52 -0.55 8.60 7.95 2eioA1 GLU 85 HA 0.30 0.13 0.90 -0.75 4.29 4.86 2eioA1 GLU 85 HB2 0.12 0.02 -0.07 -0.04 2.09 2.12 2eioA1 GLU 85 HB3 0.09 0.16 -0.02 -0.04 1.99 2.19 2eioA1 GLU 85 HG2 0.02 0.14 -0.44 -0.04 2.34 2.03 2eioA1 GLU 85 HG3 0.06 -0.07 0.04 -0.04 2.34 2.33 2eioA1 VAL 86 H 0.01 0.14 0.12 -0.55 8.24 7.96 2eioA1 VAL 86 HA -0.63 0.10 0.53 -0.75 4.13 3.37 2eioA1 VAL 86 HB -0.07 0.01 0.11 -0.04 2.12 2.13 2eioA1 VAL 86 HG13 -0.16 -0.00 -0.20 -0.04 0.97 0.57 2eioA1 VAL 86 HG23 -0.37 -0.01 -0.04 -0.04 0.95 0.49 2eioA1 ALA 87 H -0.17 0.81 0.49 -0.55 8.40 8.98 2eioA1 ALA 87 HA -0.04 0.16 0.91 -0.75 4.34 4.61 2eioA1 ALA 87 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 2eioA1 ALA 88 H -0.04 0.21 0.34 -0.55 8.40 8.37 2eioA1 ALA 88 HA 0.05 0.14 0.65 -0.75 4.34 4.42 2eioA1 ALA 88 HB3 0.05 0.03 -0.03 -0.04 1.41 1.42 2eioA1 THR 89 H 0.15 0.26 0.21 -0.55 8.28 8.36 2eioA1 THR 89 HA 0.04 0.34 1.11 -0.75 4.39 5.12 2eioA1 THR 89 HB 0.02 -0.03 0.05 -0.04 4.32 4.32 2eioA1 THR 89 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.09 2eioA1 LYS 90 H -0.11 0.65 0.38 -0.55 8.42 8.79 2eioA1 LYS 90 HA -0.21 0.13 0.83 -0.75 4.32 4.32 2eioA1 LYS 90 HB2 -0.77 -0.02 -0.08 -0.04 1.87 0.96 2eioA1 LYS 90 HB3 -0.36 -0.01 -0.09 -0.04 1.79 1.29 2eioA1 LYS 90 HG2 -0.83 0.10 -0.02 -0.04 1.46 0.67 2eioA1 LYS 90 HG3 -1.16 -0.04 -0.10 -0.04 1.46 0.11 2eioA1 LYS 90 HD2 -0.24 0.04 -0.11 -0.04 1.69 1.34 2eioA1 LYS 90 HD3 -0.20 -0.02 0.10 -0.04 1.68 1.53 2eioA1 LYS 90 HE2 -0.17 -0.06 -0.10 -0.04 2.99 2.62 2eioA1 LYS 90 HE3 -0.09 -0.00 -0.03 -0.04 2.99 2.83 2eioA1 VAL 91 H -0.09 0.21 0.17 -0.55 8.24 7.98 2eioA1 VAL 91 HA -0.04 0.22 1.12 -0.75 4.13 4.68 2eioA1 VAL 91 HB -0.03 -0.02 0.04 -0.04 2.12 2.07 2eioA1 VAL 91 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.73 2eioA1 VAL 91 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 2eioA1 GLY 92 H -0.01 0.45 0.15 -0.55 8.43 8.48 2eioA1 GLY 92 HA2 -0.00 -0.04 0.34 -0.51 4.01 3.80 2eioA1 GLY 92 HA3 -0.01 0.08 0.42 -0.51 4.01 3.99 2eioA1 ALA 93 H -0.00 0.03 0.14 -0.55 8.40 8.03 2eioA1 ALA 93 HA -0.02 0.02 0.35 -0.75 4.34 3.94 2eioA1 ALA 93 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 2eioA1 LEU 94 H -0.02 0.22 0.19 -0.55 8.37 8.21 2eioA1 LEU 94 HA -0.02 0.10 0.49 -0.75 4.35 4.16 2eioA1 LEU 94 HB2 -0.04 -0.14 0.10 -0.04 1.64 1.52 2eioA1 LEU 94 HB3 -0.06 0.27 -0.28 -0.04 1.64 1.53 2eioA1 LEU 94 HG -0.04 -0.01 -0.29 -0.04 1.64 1.26 2eioA1 LEU 94 HD13 -0.12 0.00 -0.19 -0.04 0.93 0.59 2eioA1 LEU 94 HD23 -0.05 0.03 -0.14 -0.04 0.89 0.68 2eioA1 SER 95 H -0.01 0.10 0.16 -0.55 8.46 8.16 2eioA1 SER 95 HA -0.01 0.30 0.91 -0.75 4.49 4.93 2eioA1 SER 95 HB2 -0.00 0.01 0.16 -0.04 3.95 4.08 2eioA1 SER 95 HB3 -0.00 0.12 0.02 -0.04 3.93 4.03 2eioA1 LYS 96 H -0.00 0.22 0.16 -0.55 8.42 8.25 2eioA1 LYS 96 HA 0.00 0.14 0.37 -0.75 4.32 4.07 2eioA1 LYS 96 HB2 0.00 0.04 0.15 -0.04 1.87 2.03 2eioA1 LYS 96 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 2eioA1 LYS 96 HG2 0.04 0.00 -0.09 -0.04 1.46 1.37 2eioA1 LYS 96 HG3 0.02 0.04 0.05 -0.04 1.46 1.52 2eioA1 LYS 96 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2eioA1 LYS 96 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 2eioA1 LYS 96 HE2 0.06 0.02 -0.07 -0.04 2.99 2.96 2eioA1 LYS 96 HE3 0.04 -0.02 -0.07 -0.04 2.99 2.90 2eioA1 GLY 97 H 0.01 0.08 -0.09 -0.55 8.43 7.89 2eioA1 GLY 97 HA2 0.03 0.14 0.38 -0.51 4.01 4.05 2eioA1 GLY 97 HA3 0.02 0.08 0.27 -0.51 4.01 3.87 2eioA1 GLN 98 H 0.01 -0.03 -0.27 -0.55 8.47 7.63 2eioA1 GLN 98 HA 0.03 0.09 0.38 -0.75 4.36 4.10 2eioA1 GLN 98 HB2 -0.01 -0.05 0.18 -0.04 2.15 2.23 2eioA1 GLN 98 HB3 -0.01 0.12 0.03 -0.04 2.02 2.13 2eioA1 GLN 98 HG2 0.01 0.09 0.04 -0.04 2.40 2.49 2eioA1 GLN 98 HG3 0.00 -0.11 0.07 -0.04 2.39 2.32 2eioA1 GLN 98 HE21 -0.00 0.07 0.01 -0.04 6.97 7.00 2eioA1 GLN 98 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2eioA1 LEU 99 H 0.01 0.56 -0.18 -0.55 8.37 8.21 2eioA1 LEU 99 HA 0.05 0.06 0.37 -0.75 4.35 4.07 2eioA1 LEU 99 HB2 -0.03 -0.01 -0.02 -0.04 1.64 1.53 2eioA1 LEU 99 HB3 -0.00 0.06 0.05 -0.04 1.64 1.70 2eioA1 LEU 99 HG -0.04 0.02 -0.24 -0.04 1.64 1.35 2eioA1 LEU 99 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 2eioA1 LEU 99 HD23 -0.04 -0.00 -0.15 -0.04 0.89 0.66 2eioA1 LYS 100 H 0.04 0.53 -0.18 -0.55 8.42 8.26 2eioA1 LYS 100 HA 0.02 0.05 0.44 -0.75 4.32 4.07 2eioA1 LYS 100 HB2 0.06 0.04 0.15 -0.04 1.87 2.08 2eioA1 LYS 100 HB3 0.12 -0.01 0.02 -0.04 1.79 1.88 2eioA1 LYS 100 HG2 0.14 -0.02 -0.02 -0.04 1.46 1.52 2eioA1 LYS 100 HG3 0.06 0.25 0.05 -0.04 1.46 1.78 2eioA1 LYS 100 HD2 0.09 -0.06 -0.08 -0.04 1.69 1.59 2eioA1 LYS 100 HD3 0.07 -0.04 -0.07 -0.04 1.68 1.60 2eioA1 LYS 100 HE2 0.27 0.02 -0.05 -0.04 2.99 3.19 2eioA1 LYS 100 HE3 0.08 -0.01 -0.04 -0.04 2.99 2.98 2eioA1 CYS 101 H 0.06 0.55 -0.14 -0.55 8.50 8.42 2eioA1 CYS 101 HA 0.04 0.04 0.46 -0.75 4.58 4.37 2eioA1 CYS 101 HB2 0.04 0.00 0.10 -0.04 2.97 3.08 2eioA1 CYS 101 HB3 0.07 0.10 0.14 -0.04 2.97 3.24 2eioA1 PHE 102 H 0.18 0.47 -0.17 -0.55 8.34 8.27 2eioA1 PHE 102 HA -0.02 0.04 0.36 -0.75 4.62 4.24 2eioA1 PHE 102 HB2 -0.02 -0.02 0.06 -0.04 3.15 3.13 2eioA1 PHE 102 HB3 -0.04 0.08 0.11 -0.04 3.06 3.17 2eioA1 PHE 102 HD2 -0.04 0.02 -0.13 -0.04 7.28 7.09 2eioA1 PHE 102 HE2 -0.03 0.00 -0.18 -0.04 7.38 7.13 2eioA1 PHE 102 HZ -0.03 -0.04 -0.46 -0.04 7.32 6.75 2eioA1 LEU 103 H 0.04 0.37 -0.39 -0.55 8.37 7.85 2eioA1 LEU 103 HA -0.24 0.06 0.53 -0.75 4.35 3.95 2eioA1 LEU 103 HB2 -0.14 0.06 0.13 -0.04 1.64 1.64 2eioA1 LEU 103 HB3 -0.26 -0.02 -0.03 -0.04 1.64 1.29 2eioA1 LEU 103 HG 0.02 0.18 -0.03 -0.04 1.64 1.77 2eioA1 LEU 103 HD13 -0.54 -0.03 -0.13 -0.04 0.93 0.19 2eioA1 LEU 103 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.62 2eioA1 ASP 104 H 0.01 0.59 -0.03 -0.55 8.40 8.42 2eioA1 ASP 104 HA 0.04 0.07 0.45 -0.75 4.63 4.43 2eioA1 ASP 104 HB2 0.02 0.03 0.16 -0.04 2.71 2.89 2eioA1 ASP 104 HB3 0.02 -0.04 0.06 -0.04 2.70 2.69 2eioA1 ALA 105 H -0.08 0.33 -0.41 -0.55 8.40 7.70 2eioA1 ALA 105 HA -0.05 0.10 0.59 -0.75 4.34 4.23 2eioA1 ALA 105 HB3 -0.06 -0.02 0.06 -0.04 1.41 1.35 2eioA1 ASN 106 H -0.19 0.18 -0.44 -0.55 8.53 7.53 2eioA1 ASN 106 HA -0.14 0.21 1.00 -0.75 4.76 5.08 2eioA1 ASN 106 HB2 -0.51 0.09 0.03 -0.04 2.88 2.45 2eioA1 ASN 106 HB3 -0.26 -0.10 0.01 -0.04 2.79 2.41 2eioA1 ASN 106 HD21 -0.47 -0.10 -0.07 -0.04 7.03 6.34 2eioA1 ASN 106 HD22 -1.43 0.30 -0.00 -0.04 7.74 6.56 2eioA1 LEU 107 H -0.08 0.45 0.07 -0.55 8.37 8.27 2eioA1 LEU 107 HA -0.04 0.04 0.81 -0.75 4.35 4.41 2eioA1 LEU 107 HB2 0.02 0.09 0.08 -0.04 1.64 1.79 2eioA1 LEU 107 HB3 0.03 -0.04 0.05 -0.04 1.64 1.64 2eioA1 LEU 107 HG -0.09 0.02 0.04 -0.04 1.64 1.56 2eioA1 LEU 107 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 2eioA1 LEU 107 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 2eioA1 ALA 108 H -0.01 0.04 0.07 -0.55 8.40 7.96 2eioA1 ALA 108 HA -0.01 0.13 0.18 -0.75 4.34 3.88 2eioA1 ALA 108 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47