============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 4 0.840 18.798 16.829 9.527 -99.200 -91.000 HIS 19 0.900 7.031 22.650 9.630 -99.200 -91.000 PHE 32 1.000 14.955 4.717 14.499 -99.200 -91.000 PHE 38 1.000 11.805 6.372 10.770 -99.200 -91.000 TYR 41 0.840 7.428 -0.044 13.840 -99.200 -91.000 HIS 43 0.900 10.344 -0.371 3.169 -99.200 -91.000 TYR 55 0.840 8.555 16.380 15.788 -99.200 -91.000 HIS 57 0.900 10.993 22.340 14.765 -99.200 -91.000 HIS 84 0.900 23.040 14.104 5.806 -99.200 -91.000 HIS 85 0.900 22.685 6.126 6.149 -99.200 -91.000 HIS 86 0.900 22.753 9.832 -0.364 -99.200 -91.000 HIS 87 0.900 22.740 1.146 -1.125 -99.200 -91.000 HIS 88 0.900 18.786 -0.481 1.432 -99.200 -91.000 HIS 89 0.900 26.458 1.995 1.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1eA1 ASP 2 HA -0.09 -0.04 0.27 -0.75 4.63 4.02 3i1eA1 ASP 2 HB2 -0.02 -0.05 0.07 -0.04 2.71 2.67 3i1eA1 ASP 2 HB3 -0.05 -0.00 -0.11 -0.04 2.70 2.50 3i1eA1 GLY 3 H -0.02 0.18 0.11 -0.55 8.43 8.15 3i1eA1 GLY 3 HA2 -0.11 0.08 0.47 -0.51 4.01 3.93 3i1eA1 GLY 3 HA3 -0.10 0.07 0.24 -0.51 4.01 3.71 3i1eA1 VAL 4 H -0.02 0.34 0.16 -0.55 8.24 8.16 3i1eA1 VAL 4 HA 0.02 0.02 0.71 -0.75 4.13 4.12 3i1eA1 VAL 4 HB -0.19 -0.02 0.05 -0.04 2.12 1.92 3i1eA1 VAL 4 HG13 -0.99 0.00 0.08 -0.04 0.97 0.02 3i1eA1 VAL 4 HG23 -0.12 -0.03 -0.24 -0.04 0.95 0.52 3i1eA1 TYR 5 H 0.18 0.04 0.28 -0.55 8.29 8.23 3i1eA1 TYR 5 HA -0.00 0.30 0.85 -0.75 4.56 4.95 3i1eA1 TYR 5 HB2 -0.00 0.07 0.10 -0.04 3.06 3.19 3i1eA1 TYR 5 HB3 0.04 -0.20 0.21 -0.04 2.98 3.00 3i1eA1 TYR 5 HD2 -0.01 -0.07 -0.21 -0.04 7.15 6.81 3i1eA1 TYR 5 HE2 -0.04 0.01 -0.04 -0.04 6.85 6.74 3i1eA1 VAL 6 H -0.40 0.90 0.37 -0.55 8.24 8.56 3i1eA1 VAL 6 HA -0.05 0.09 0.62 -0.75 4.13 4.03 3i1eA1 VAL 6 HB -0.18 -0.31 0.20 -0.04 2.12 1.80 3i1eA1 VAL 6 HG13 -0.05 -0.00 -0.26 -0.04 0.97 0.62 3i1eA1 VAL 6 HG23 -0.08 0.04 -0.11 -0.04 0.95 0.76 3i1eA1 LEU 7 H 0.02 0.42 0.44 -0.55 8.37 8.71 3i1eA1 LEU 7 HA 0.11 0.15 0.93 -0.75 4.35 4.79 3i1eA1 LEU 7 HB2 0.12 0.24 -0.12 -0.04 1.64 1.84 3i1eA1 LEU 7 HB3 0.07 -0.06 -0.11 -0.04 1.64 1.50 3i1eA1 LEU 7 HG 0.27 -0.01 -0.10 -0.04 1.64 1.75 3i1eA1 LEU 7 HD13 0.14 -0.03 -0.32 -0.04 0.93 0.68 3i1eA1 LEU 7 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 3i1eA1 SER 8 H 0.01 0.07 0.29 -0.55 8.46 8.28 3i1eA1 SER 8 HA -0.00 0.14 0.56 -0.75 4.49 4.43 3i1eA1 SER 8 HB2 0.02 0.16 -0.03 -0.04 3.95 4.06 3i1eA1 SER 8 HB3 0.02 -0.10 -0.15 -0.04 3.93 3.66 3i1eA1 VAL 9 H -0.03 0.27 0.09 -0.55 8.24 8.02 3i1eA1 VAL 9 HA -0.03 0.19 0.84 -0.75 4.13 4.37 3i1eA1 VAL 9 HB -0.11 -0.04 0.07 -0.04 2.12 2.00 3i1eA1 VAL 9 HG13 -0.07 0.11 -0.18 -0.04 0.97 0.80 3i1eA1 VAL 9 HG23 -0.07 0.10 -0.31 -0.04 0.95 0.63 3i1eA1 LYS 10 H -0.02 0.30 0.10 -0.55 8.42 8.25 3i1eA1 LYS 10 HA -0.01 0.05 0.42 -0.75 4.32 4.01 3i1eA1 LYS 10 HB2 -0.01 0.09 0.04 -0.04 1.87 1.95 3i1eA1 LYS 10 HB3 -0.01 -0.17 -0.01 -0.04 1.79 1.57 3i1eA1 LYS 10 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 3i1eA1 LYS 10 HG3 0.00 -0.00 -0.04 -0.04 1.46 1.37 3i1eA1 LYS 10 HD2 0.01 0.01 -0.04 -0.04 1.69 1.62 3i1eA1 LYS 10 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 3i1eA1 LYS 10 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 3i1eA1 LYS 10 HE3 0.01 0.10 -0.01 -0.04 2.99 3.05 3i1eA1 GLU 11 H -0.01 0.08 0.18 -0.55 8.60 8.31 3i1eA1 GLU 11 HA -0.03 0.24 0.67 -0.75 4.29 4.42 3i1eA1 GLU 11 HB2 -0.01 0.03 0.07 -0.04 2.09 2.14 3i1eA1 GLU 11 HB3 -0.01 0.04 0.13 -0.04 1.99 2.10 3i1eA1 GLU 11 HG2 -0.01 0.01 0.10 -0.04 2.34 2.40 3i1eA1 GLU 11 HG3 -0.01 -0.17 0.16 -0.04 2.34 2.29 3i1eA1 ASP 12 H -0.01 -0.01 -0.08 -0.55 8.40 7.76 3i1eA1 ASP 12 HA -0.01 0.24 0.75 -0.75 4.63 4.86 3i1eA1 ASP 12 HB2 -0.00 0.04 0.20 -0.04 2.71 2.90 3i1eA1 ASP 12 HB3 -0.00 0.01 0.05 -0.04 2.70 2.71 3i1eA1 VAL 13 H -0.01 0.37 -0.49 -0.55 8.24 7.55 3i1eA1 VAL 13 HA -0.01 0.24 0.78 -0.75 4.13 4.39 3i1eA1 VAL 13 HB -0.01 0.04 -0.02 -0.04 2.12 2.09 3i1eA1 VAL 13 HG13 -0.00 -0.03 -0.27 -0.04 0.97 0.62 3i1eA1 VAL 13 HG23 -0.02 -0.03 -0.29 -0.04 0.95 0.57 3i1eA1 PRO 14 HA -0.01 0.11 0.50 -0.51 4.44 4.53 3i1eA1 PRO 14 HB2 -0.01 -0.14 0.24 -0.04 2.28 2.32 3i1eA1 PRO 14 HB3 -0.01 0.00 0.20 -0.04 2.02 2.18 3i1eA1 PRO 14 HG2 -0.00 0.78 0.32 -0.04 2.03 3.09 3i1eA1 PRO 14 HG3 -0.00 0.00 0.17 -0.04 2.03 2.15 3i1eA1 PRO 14 HD2 -0.01 0.11 0.18 -0.04 3.68 3.92 3i1eA1 PRO 14 HD3 -0.01 0.15 0.20 -0.04 3.65 3.96 3i1eA1 ALA 15 H -0.02 0.23 -0.03 -0.55 8.40 8.03 3i1eA1 ALA 15 HA -0.03 -0.01 0.43 -0.75 4.34 3.97 3i1eA1 ALA 15 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.41 3i1eA1 ALA 16 H -0.02 0.56 -1.14 -0.55 8.40 7.25 3i1eA1 ALA 16 HA -0.06 0.12 0.26 -0.75 4.34 3.91 3i1eA1 ALA 16 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.45 3i1eA1 GLY 17 H -0.01 -0.10 -0.37 -0.55 8.43 7.40 3i1eA1 GLY 17 HA2 0.00 0.23 0.75 -0.51 4.01 4.48 3i1eA1 GLY 17 HA3 0.06 -0.01 0.19 -0.51 4.01 3.74 3i1eA1 ILE 18 H -0.01 -0.10 -0.14 -0.55 8.25 7.44 3i1eA1 ILE 18 HA 0.01 0.11 0.48 -0.75 4.18 4.03 3i1eA1 ILE 18 HB -0.09 -0.09 0.10 -0.04 1.89 1.77 3i1eA1 ILE 18 HG12 -0.02 -0.09 0.10 -0.04 1.49 1.45 3i1eA1 ILE 18 HG13 -0.02 0.02 -0.04 -0.04 1.21 1.13 3i1eA1 ILE 18 HG23 -0.04 -0.00 -0.09 -0.04 0.93 0.76 3i1eA1 ILE 18 HD13 0.01 0.02 -0.08 -0.04 0.88 0.78 3i1eA1 LEU 19 H -0.09 0.17 0.02 -0.55 8.37 7.92 3i1eA1 LEU 19 HA -0.29 0.06 0.60 -0.75 4.35 3.97 3i1eA1 LEU 19 HB2 -0.11 0.08 0.04 -0.04 1.64 1.60 3i1eA1 LEU 19 HB3 -0.16 -0.00 -0.14 -0.04 1.64 1.30 3i1eA1 LEU 19 HG -0.21 -0.06 -0.07 -0.04 1.64 1.26 3i1eA1 LEU 19 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.69 3i1eA1 LEU 19 HD23 -0.79 0.01 -0.21 -0.04 0.89 -0.14 3i1eA1 HIS 20 H 0.14 0.12 0.03 -0.55 8.41 8.15 3i1eA1 HIS 20 HA -0.01 0.21 0.70 -0.75 4.63 4.77 3i1eA1 HIS 20 HB2 0.07 -0.04 -0.01 -0.04 3.26 3.24 3i1eA1 HIS 20 HB3 0.10 0.07 -0.03 -0.04 3.20 3.29 3i1eA1 HIS 20 HD2 -0.06 -0.04 -0.83 -0.04 6.97 5.98 3i1eA1 HIS 20 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 3i1eA1 ALA 21 H 0.01 0.13 0.02 -0.55 8.40 8.01 3i1eA1 ALA 21 HA -0.04 -0.07 0.09 -0.75 4.34 3.57 3i1eA1 ALA 21 HB3 0.02 0.02 -0.04 -0.04 1.41 1.37 3i1eA1 GLY 22 H -0.22 0.52 0.22 -0.55 8.43 8.40 3i1eA1 GLY 22 HA2 -0.41 0.04 0.38 -0.51 4.01 3.51 3i1eA1 GLY 22 HA3 -0.06 0.09 0.64 -0.51 4.01 4.18 3i1eA1 ASP 23 H -0.20 0.06 0.13 -0.55 8.40 7.84 3i1eA1 ASP 23 HA 0.01 0.33 1.03 -0.75 4.63 5.24 3i1eA1 ASP 23 HB2 0.03 -0.02 0.01 -0.04 2.71 2.69 3i1eA1 ASP 23 HB3 0.28 -0.17 -0.02 -0.04 2.70 2.75 3i1eA1 LEU 24 H 0.07 0.18 0.18 -0.55 8.37 8.26 3i1eA1 LEU 24 HA -0.02 0.33 0.99 -0.75 4.35 4.89 3i1eA1 LEU 24 HB2 0.06 0.04 -0.14 -0.04 1.64 1.55 3i1eA1 LEU 24 HB3 0.02 -0.05 0.14 -0.04 1.64 1.71 3i1eA1 LEU 24 HG -0.01 0.03 -0.42 -0.04 1.64 1.20 3i1eA1 LEU 24 HD13 0.10 0.03 -0.40 -0.04 0.93 0.63 3i1eA1 LEU 24 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 3i1eA1 ILE 25 H -0.04 0.43 0.08 -0.55 8.25 8.17 3i1eA1 ILE 25 HA 0.11 -0.05 0.38 -0.75 4.18 3.86 3i1eA1 ILE 25 HB -0.29 -0.04 0.12 -0.04 1.89 1.63 3i1eA1 ILE 25 HG12 -0.06 0.11 -0.00 -0.04 1.49 1.50 3i1eA1 ILE 25 HG13 -0.03 -0.03 -0.08 -0.04 1.21 1.04 3i1eA1 ILE 25 HG23 0.27 -0.00 -0.14 -0.04 0.93 1.01 3i1eA1 ILE 25 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.70 3i1eA1 THR 26 H 0.04 0.36 0.43 -0.55 8.28 8.57 3i1eA1 THR 26 HA -0.24 0.21 1.02 -0.75 4.39 4.62 3i1eA1 THR 26 HB -0.15 -0.01 0.04 -0.04 4.32 4.16 3i1eA1 THR 26 HG23 -0.07 0.07 -0.10 -0.04 1.22 1.08 3i1eA1 GLU 27 H 0.05 0.31 0.33 -0.55 8.60 8.75 3i1eA1 GLU 27 HA 0.04 0.39 0.95 -0.75 4.29 4.91 3i1eA1 GLU 27 HB2 0.04 0.01 0.18 -0.04 2.09 2.27 3i1eA1 GLU 27 HB3 0.04 -0.16 -0.07 -0.04 1.99 1.75 3i1eA1 GLU 27 HG2 -0.04 0.04 -0.20 -0.04 2.34 2.10 3i1eA1 GLU 27 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.23 3i1eA1 ILE 28 H 0.14 0.65 0.18 -0.55 8.25 8.67 3i1eA1 ILE 28 HA 0.07 0.18 0.93 -0.75 4.18 4.61 3i1eA1 ILE 28 HB 0.27 -0.01 -0.10 -0.04 1.89 2.02 3i1eA1 ILE 28 HG12 -0.51 -0.02 -0.07 -0.04 1.49 0.85 3i1eA1 ILE 28 HG13 -0.80 0.02 -0.24 -0.04 1.21 0.15 3i1eA1 ILE 28 HG23 -0.01 0.06 0.05 -0.04 0.93 0.99 3i1eA1 ILE 28 HD13 -0.08 0.01 -0.08 -0.04 0.88 0.69 3i1eA1 ASP 29 H -0.00 1.02 0.32 -0.55 8.40 9.19 3i1eA1 ASP 29 HA 0.01 -0.01 0.42 -0.75 4.63 4.30 3i1eA1 ASP 29 HB2 -0.22 0.10 -0.22 -0.04 2.71 2.32 3i1eA1 ASP 29 HB3 0.05 0.06 0.28 -0.04 2.70 3.05 3i1eA1 GLY 30 H 0.01 0.07 -0.16 -0.55 8.43 7.81 3i1eA1 GLY 30 HA2 0.01 -0.01 0.21 -0.51 4.01 3.71 3i1eA1 GLY 30 HA3 0.01 0.08 0.32 -0.51 4.01 3.91 3i1eA1 GLN 31 H -0.02 0.07 -0.76 -0.55 8.47 7.21 3i1eA1 GLN 31 HA 0.02 0.16 0.98 -0.75 4.36 4.77 3i1eA1 GLN 31 HB2 -0.17 0.43 0.12 -0.04 2.15 2.49 3i1eA1 GLN 31 HB3 -0.00 -0.09 -0.03 -0.04 2.02 1.85 3i1eA1 GLN 31 HG2 0.02 0.06 -0.04 -0.04 2.40 2.40 3i1eA1 GLN 31 HG3 0.03 -0.07 0.01 -0.04 2.39 2.31 3i1eA1 GLN 31 HE21 0.06 -0.01 0.08 -0.04 6.97 7.06 3i1eA1 GLN 31 HE22 0.08 -0.07 0.01 -0.04 7.69 7.67 3i1eA1 SER 32 H 0.03 0.18 0.17 -0.55 8.46 8.30 3i1eA1 SER 32 HA -0.19 0.32 0.92 -0.75 4.49 4.79 3i1eA1 SER 32 HB2 -0.17 0.11 0.07 -0.04 3.95 3.92 3i1eA1 SER 32 HB3 -0.07 -0.04 0.00 -0.04 3.93 3.79 3i1eA1 PHE 33 H -0.83 0.42 0.20 -0.55 8.34 7.58 3i1eA1 PHE 33 HA 0.01 0.09 0.93 -0.75 4.62 4.89 3i1eA1 PHE 33 HB2 0.02 0.10 -0.05 -0.04 3.15 3.18 3i1eA1 PHE 33 HB3 0.03 -0.04 -0.11 -0.04 3.06 2.90 3i1eA1 PHE 33 HD2 0.00 0.09 -0.34 -0.04 7.28 7.00 3i1eA1 PHE 33 HE2 -0.05 -0.11 -0.12 -0.04 7.38 7.05 3i1eA1 PHE 33 HZ -0.20 -0.04 -0.25 -0.04 7.32 6.79 3i1eA1 LYS 34 H 0.10 0.05 0.15 -0.55 8.42 8.17 3i1eA1 LYS 34 HA -0.01 0.19 0.56 -0.75 4.32 4.31 3i1eA1 LYS 34 HB2 0.04 -0.12 0.17 -0.04 1.87 1.92 3i1eA1 LYS 34 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 3i1eA1 LYS 34 HG2 0.02 -0.03 0.02 -0.04 1.46 1.42 3i1eA1 LYS 34 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 3i1eA1 LYS 34 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 3i1eA1 LYS 34 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3i1eA1 LYS 34 HE2 -0.03 0.02 -0.08 -0.04 2.99 2.86 3i1eA1 LYS 34 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3i1eA1 SER 35 H 0.10 -0.05 0.07 -0.55 8.46 8.03 3i1eA1 SER 35 HA 0.02 0.33 0.79 -0.75 4.49 4.88 3i1eA1 SER 35 HB2 -0.01 0.06 0.13 -0.04 3.95 4.09 3i1eA1 SER 35 HB3 0.03 0.06 0.04 -0.04 3.93 4.02 3i1eA1 SER 36 H -0.12 0.25 0.09 -0.55 8.46 8.12 3i1eA1 SER 36 HA 0.03 0.12 0.36 -0.75 4.49 4.25 3i1eA1 SER 36 HB2 -0.26 0.10 -0.00 -0.04 3.95 3.75 3i1eA1 SER 36 HB3 -0.06 -0.02 -0.03 -0.04 3.93 3.77 3i1eA1 GLN 37 H -0.04 0.14 -0.14 -0.55 8.47 7.88 3i1eA1 GLN 37 HA -0.09 0.08 0.30 -0.75 4.36 3.91 3i1eA1 GLN 37 HB2 -0.01 -0.04 0.08 -0.04 2.15 2.13 3i1eA1 GLN 37 HB3 -0.05 0.03 -0.06 -0.04 2.02 1.90 3i1eA1 GLN 37 HG2 0.00 0.11 0.08 -0.04 2.40 2.56 3i1eA1 GLN 37 HG3 -0.01 0.06 0.06 -0.04 2.39 2.46 3i1eA1 GLN 37 HE21 -0.35 0.02 -0.03 -0.04 6.97 6.57 3i1eA1 GLN 37 HE22 -0.11 0.01 -0.03 -0.04 7.69 7.52 3i1eA1 GLU 38 H -0.01 0.12 -0.25 -0.55 8.60 7.92 3i1eA1 GLU 38 HA -0.03 0.03 0.29 -0.75 4.29 3.83 3i1eA1 GLU 38 HB2 0.06 -0.04 0.08 -0.04 2.09 2.15 3i1eA1 GLU 38 HB3 -0.06 0.05 0.00 -0.04 1.99 1.94 3i1eA1 GLU 38 HG2 -0.00 -0.07 -0.15 -0.04 2.34 2.07 3i1eA1 GLU 38 HG3 0.06 0.01 -0.00 -0.04 2.34 2.37 3i1eA1 PHE 39 H -0.32 0.22 -0.29 -0.55 8.34 7.39 3i1eA1 PHE 39 HA -0.52 -0.01 0.27 -0.75 4.62 3.61 3i1eA1 PHE 39 HB2 -0.98 0.02 0.06 -0.04 3.15 2.21 3i1eA1 PHE 39 HB3 -0.31 0.12 0.02 -0.04 3.06 2.85 3i1eA1 PHE 39 HD2 -0.54 0.03 -0.13 -0.04 7.28 6.61 3i1eA1 PHE 39 HE2 0.00 -0.02 -0.13 -0.04 7.38 7.19 3i1eA1 PHE 39 HZ 0.00 -0.04 -0.09 -0.04 7.32 7.15 3i1eA1 ILE 40 H -0.09 0.42 -0.32 -0.55 8.25 7.71 3i1eA1 ILE 40 HA -0.30 -0.06 0.38 -0.75 4.18 3.45 3i1eA1 ILE 40 HB -0.20 0.09 0.14 -0.04 1.89 1.87 3i1eA1 ILE 40 HG12 -0.05 0.31 0.01 -0.04 1.49 1.71 3i1eA1 ILE 40 HG13 -0.09 -0.08 -0.09 -0.04 1.21 0.91 3i1eA1 ILE 40 HG23 -0.48 -0.03 -0.06 -0.04 0.93 0.32 3i1eA1 ILE 40 HD13 0.00 -0.04 -0.09 -0.04 0.88 0.72 3i1eA1 ASP 41 H -0.13 0.45 -0.01 -0.55 8.40 8.17 3i1eA1 ASP 41 HA -0.02 0.03 0.38 -0.75 4.63 4.27 3i1eA1 ASP 41 HB2 -0.01 -0.05 0.16 -0.04 2.71 2.77 3i1eA1 ASP 41 HB3 -0.01 -0.00 -0.03 -0.04 2.70 2.62 3i1eA1 TYR 42 H 0.02 0.47 0.03 -0.55 8.29 8.26 3i1eA1 TYR 42 HA -0.08 -0.01 0.27 -0.75 4.56 3.99 3i1eA1 TYR 42 HB2 -0.14 -0.02 0.01 -0.04 3.06 2.88 3i1eA1 TYR 42 HB3 -0.27 0.01 0.03 -0.04 2.98 2.72 3i1eA1 TYR 42 HD2 -0.11 -0.02 -0.14 -0.04 7.15 6.85 3i1eA1 TYR 42 HE2 -0.03 -0.04 -0.05 -0.04 6.85 6.69 3i1eA1 ILE 43 H -0.14 0.43 -0.26 -0.55 8.25 7.74 3i1eA1 ILE 43 HA -0.07 -0.09 0.34 -0.75 4.18 3.61 3i1eA1 ILE 43 HB -0.19 0.14 0.13 -0.04 1.89 1.93 3i1eA1 ILE 43 HG12 -0.33 -0.13 -0.02 -0.04 1.49 0.98 3i1eA1 ILE 43 HG13 -0.48 0.44 0.16 -0.04 1.21 1.29 3i1eA1 ILE 43 HG23 -0.07 -0.02 -0.29 -0.04 0.93 0.50 3i1eA1 ILE 43 HD13 -0.66 -0.08 -0.04 -0.04 0.88 0.06 3i1eA1 HIS 44 H -0.05 0.49 -0.03 -0.55 8.41 8.27 3i1eA1 HIS 44 HA -0.06 -0.01 0.43 -0.75 4.63 4.23 3i1eA1 HIS 44 HB2 -0.06 0.10 0.33 -0.04 3.26 3.59 3i1eA1 HIS 44 HB3 -0.05 -0.13 0.12 -0.04 3.20 3.10 3i1eA1 HIS 44 HD2 -0.04 0.21 0.06 -0.04 6.97 7.15 3i1eA1 HIS 44 HE1 -0.01 -0.09 -0.03 -0.04 7.75 7.59 3i1eA1 SER 45 H -0.08 0.32 -0.85 -0.55 8.46 7.31 3i1eA1 SER 45 HA -0.06 0.06 0.85 -0.75 4.49 4.59 3i1eA1 SER 45 HB2 -0.11 -0.12 0.03 -0.04 3.95 3.71 3i1eA1 SER 45 HB3 -0.10 -0.08 -0.08 -0.04 3.93 3.63 3i1eA1 LYS 46 H -0.15 0.32 0.20 -0.55 8.42 8.24 3i1eA1 LYS 46 HA -0.12 -0.03 0.44 -0.75 4.32 3.85 3i1eA1 LYS 46 HB2 -0.07 0.04 0.07 -0.04 1.87 1.86 3i1eA1 LYS 46 HB3 -0.08 -0.12 0.15 -0.04 1.79 1.71 3i1eA1 LYS 46 HG2 -0.32 0.35 0.14 -0.04 1.46 1.58 3i1eA1 LYS 46 HG3 -0.09 -0.14 -0.03 -0.04 1.46 1.16 3i1eA1 LYS 46 HD2 -0.34 -0.07 -0.05 -0.04 1.69 1.20 3i1eA1 LYS 46 HD3 -0.12 -0.05 0.01 -0.04 1.68 1.48 3i1eA1 LYS 46 HE2 -0.22 0.05 -0.08 -0.04 2.99 2.69 3i1eA1 LYS 46 HE3 -0.58 0.05 -0.05 -0.04 2.99 2.37 3i1eA1 LYS 47 H -0.05 0.03 0.19 -0.55 8.42 8.04 3i1eA1 LYS 47 HA -0.04 0.23 0.83 -0.75 4.32 4.59 3i1eA1 LYS 47 HB2 -0.03 0.03 0.07 -0.04 1.87 1.90 3i1eA1 LYS 47 HB3 -0.03 -0.06 0.11 -0.04 1.79 1.76 3i1eA1 LYS 47 HG2 -0.02 -0.08 0.07 -0.04 1.46 1.39 3i1eA1 LYS 47 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.41 3i1eA1 LYS 47 HD2 -0.02 0.08 -0.09 -0.04 1.69 1.62 3i1eA1 LYS 47 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.53 3i1eA1 LYS 47 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3i1eA1 LYS 47 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 3i1eA1 VAL 48 H -0.02 0.15 0.09 -0.55 8.24 7.91 3i1eA1 VAL 48 HA -0.01 0.01 0.23 -0.75 4.13 3.60 3i1eA1 VAL 48 HB -0.01 0.01 -0.01 -0.04 2.12 2.06 3i1eA1 VAL 48 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.88 3i1eA1 VAL 48 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.84 3i1eA1 GLY 49 H -0.01 0.24 -0.16 -0.55 8.43 7.95 3i1eA1 GLY 49 HA2 -0.01 0.10 0.31 -0.51 4.01 3.91 3i1eA1 GLY 49 HA3 -0.01 0.02 0.30 -0.51 4.01 3.81 3i1eA1 ASP 50 H -0.01 0.19 -0.86 -0.55 8.40 7.18 3i1eA1 ASP 50 HA -0.01 0.07 0.43 -0.75 4.63 4.37 3i1eA1 ASP 50 HB2 -0.02 0.15 0.09 -0.04 2.71 2.89 3i1eA1 ASP 50 HB3 -0.01 -0.11 0.04 -0.04 2.70 2.58 3i1eA1 THR 51 H 0.01 0.16 0.10 -0.55 8.28 8.00 3i1eA1 THR 51 HA 0.01 0.41 1.05 -0.75 4.39 5.11 3i1eA1 THR 51 HB 0.01 -0.05 0.15 -0.04 4.32 4.39 3i1eA1 THR 51 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.93 3i1eA1 VAL 52 H 0.02 0.39 0.22 -0.55 8.24 8.32 3i1eA1 VAL 52 HA 0.06 0.19 0.85 -0.75 4.13 4.47 3i1eA1 VAL 52 HB 0.07 -0.03 -0.01 -0.04 2.12 2.11 3i1eA1 VAL 52 HG13 0.13 0.01 -0.08 -0.04 0.97 1.00 3i1eA1 VAL 52 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 3i1eA1 LYS 53 H 0.05 0.15 0.20 -0.55 8.42 8.26 3i1eA1 LYS 53 HA 0.04 0.27 0.94 -0.75 4.32 4.82 3i1eA1 LYS 53 HB2 0.04 0.07 0.07 -0.04 1.87 2.01 3i1eA1 LYS 53 HB3 0.03 -0.18 0.23 -0.04 1.79 1.83 3i1eA1 LYS 53 HG2 0.03 -0.04 -0.09 -0.04 1.46 1.32 3i1eA1 LYS 53 HG3 0.05 0.09 -0.19 -0.04 1.46 1.37 3i1eA1 LYS 53 HD2 0.04 0.01 -0.17 -0.04 1.69 1.53 3i1eA1 LYS 53 HD3 0.03 0.01 -0.12 -0.04 1.68 1.56 3i1eA1 LYS 53 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 3i1eA1 LYS 53 HE3 0.02 -0.00 -0.08 -0.04 2.99 2.89 3i1eA1 ILE 54 H 0.06 0.81 0.45 -0.55 8.25 9.02 3i1eA1 ILE 54 HA 0.12 0.25 0.97 -0.75 4.18 4.77 3i1eA1 ILE 54 HB 0.05 0.02 0.08 -0.04 1.89 2.00 3i1eA1 ILE 54 HG12 0.21 0.07 -0.02 -0.04 1.49 1.71 3i1eA1 ILE 54 HG13 0.07 -0.05 -0.28 -0.04 1.21 0.91 3i1eA1 ILE 54 HG23 0.10 -0.03 -0.24 -0.04 0.93 0.72 3i1eA1 ILE 54 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.80 3i1eA1 LYS 55 H 0.14 0.57 0.24 -0.55 8.42 8.81 3i1eA1 LYS 55 HA 0.15 0.14 1.01 -0.75 4.32 4.87 3i1eA1 LYS 55 HB2 0.06 -0.07 -0.01 -0.04 1.87 1.81 3i1eA1 LYS 55 HB3 0.05 -0.15 0.29 -0.04 1.79 1.94 3i1eA1 LYS 55 HG2 -0.00 0.04 -0.00 -0.04 1.46 1.46 3i1eA1 LYS 55 HG3 0.02 0.22 0.18 -0.04 1.46 1.84 3i1eA1 LYS 55 HD2 0.00 -0.07 -0.01 -0.04 1.69 1.57 3i1eA1 LYS 55 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 3i1eA1 LYS 55 HE2 0.01 0.05 -0.05 -0.04 2.99 2.96 3i1eA1 LYS 55 HE3 0.03 -0.11 -0.06 -0.04 2.99 2.81 3i1eA1 TYR 56 H 0.55 0.11 -0.16 -0.55 8.29 8.25 3i1eA1 TYR 56 HA 0.00 0.22 0.87 -0.75 4.56 4.90 3i1eA1 TYR 56 HB2 0.01 -0.10 -0.14 -0.04 3.06 2.79 3i1eA1 TYR 56 HB3 0.03 -0.03 -0.18 -0.04 2.98 2.75 3i1eA1 TYR 56 HD2 0.03 -0.03 -0.22 -0.04 7.15 6.89 3i1eA1 TYR 56 HE2 -0.05 0.03 -0.14 -0.04 6.85 6.66 3i1eA1 LYS 57 H 0.11 0.06 0.09 -0.55 8.42 8.12 3i1eA1 LYS 57 HA -0.18 0.39 1.00 -0.75 4.32 4.77 3i1eA1 LYS 57 HB2 -0.03 0.07 -0.05 -0.04 1.87 1.82 3i1eA1 LYS 57 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.74 3i1eA1 LYS 57 HG2 -0.04 -0.14 -0.39 -0.04 1.46 0.85 3i1eA1 LYS 57 HG3 -0.07 0.12 -0.29 -0.04 1.46 1.18 3i1eA1 LYS 57 HD2 -0.03 0.01 -0.13 -0.04 1.69 1.50 3i1eA1 LYS 57 HD3 -0.02 0.02 -0.15 -0.04 1.68 1.48 3i1eA1 LYS 57 HE2 -0.04 -0.02 -0.20 -0.04 2.99 2.69 3i1eA1 LYS 57 HE3 -0.03 0.00 -0.10 -0.04 2.99 2.81 3i1eA1 HIS 58 H -0.10 0.39 0.14 -0.55 8.41 8.30 3i1eA1 HIS 58 HA 0.02 0.20 0.77 -0.75 4.63 4.87 3i1eA1 HIS 58 HB2 -0.07 -0.01 0.05 -0.04 3.26 3.19 3i1eA1 HIS 58 HB3 -0.08 -0.05 0.26 -0.04 3.20 3.29 3i1eA1 HIS 58 HD2 -0.03 -0.03 0.01 -0.04 6.97 6.88 3i1eA1 HIS 58 HE1 0.05 0.05 -0.09 -0.04 7.75 7.71 3i1eA1 GLY 59 H -0.06 0.38 0.01 -0.55 8.43 8.22 3i1eA1 GLY 59 HA2 -0.08 0.08 0.40 -0.51 4.01 3.90 3i1eA1 GLY 59 HA3 -0.13 0.12 0.60 -0.51 4.01 4.09 3i1eA1 ASN 60 H -0.04 0.07 -0.22 -0.55 8.53 7.79 3i1eA1 ASN 60 HA -0.03 0.08 0.26 -0.75 4.76 4.32 3i1eA1 ASN 60 HB2 -0.03 -0.03 0.14 -0.04 2.88 2.93 3i1eA1 ASN 60 HB3 -0.03 0.20 -0.04 -0.04 2.79 2.88 3i1eA1 ASN 60 HD21 -0.02 -0.01 -0.08 -0.04 7.03 6.88 3i1eA1 ASN 60 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.64 3i1eA1 LYS 61 H -0.04 -0.01 0.00 -0.55 8.42 7.82 3i1eA1 LYS 61 HA -0.04 0.18 0.78 -0.75 4.32 4.49 3i1eA1 LYS 61 HB2 -0.04 -0.10 0.10 -0.04 1.87 1.79 3i1eA1 LYS 61 HB3 -0.05 0.06 0.03 -0.04 1.79 1.79 3i1eA1 LYS 61 HG2 -0.02 0.04 -0.02 -0.04 1.46 1.42 3i1eA1 LYS 61 HG3 -0.01 0.01 0.11 -0.04 1.46 1.53 3i1eA1 LYS 61 HD2 0.05 -0.03 0.06 -0.04 1.69 1.73 3i1eA1 LYS 61 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 3i1eA1 LYS 61 HE2 0.06 0.08 0.07 -0.04 2.99 3.16 3i1eA1 LYS 61 HE3 0.07 -0.01 0.02 -0.04 2.99 3.03 3i1eA1 ASN 62 H -0.06 0.19 0.12 -0.55 8.53 8.24 3i1eA1 ASN 62 HA -0.11 0.14 0.71 -0.75 4.76 4.76 3i1eA1 ASN 62 HB2 -0.05 -0.03 0.19 -0.04 2.88 2.95 3i1eA1 ASN 62 HB3 -0.05 0.03 0.14 -0.04 2.79 2.87 3i1eA1 ASN 62 HD21 -0.03 -0.00 -0.03 -0.04 7.03 6.93 3i1eA1 ASN 62 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.66 3i1eA1 GLU 63 H -0.32 0.42 0.27 -0.55 8.60 8.43 3i1eA1 GLU 63 HA -0.14 0.18 0.80 -0.75 4.29 4.39 3i1eA1 GLU 63 HB2 -1.40 -0.04 -0.04 -0.04 2.09 0.57 3i1eA1 GLU 63 HB3 -0.27 -0.05 0.15 -0.04 1.99 1.78 3i1eA1 GLU 63 HG2 -0.32 -0.04 -0.24 -0.04 2.34 1.70 3i1eA1 GLU 63 HG3 -0.44 -0.00 -0.05 -0.04 2.34 1.81 3i1eA1 GLU 64 H 0.06 0.28 0.20 -0.55 8.60 8.59 3i1eA1 GLU 64 HA 0.21 0.02 0.69 -0.75 4.29 4.45 3i1eA1 GLU 64 HB2 0.03 0.24 0.17 -0.04 2.09 2.48 3i1eA1 GLU 64 HB3 0.03 -0.04 -0.13 -0.04 1.99 1.82 3i1eA1 GLU 64 HG2 0.08 0.06 0.02 -0.04 2.34 2.46 3i1eA1 GLU 64 HG3 0.06 -0.10 -0.15 -0.04 2.34 2.12 3i1eA1 ALA 65 H 0.12 0.88 0.47 -0.55 8.40 9.32 3i1eA1 ALA 65 HA 0.06 0.11 0.55 -0.75 4.34 4.31 3i1eA1 ALA 65 HB3 0.07 0.02 -0.05 -0.04 1.41 1.41 3i1eA1 SER 66 H 0.03 0.23 0.17 -0.55 8.46 8.35 3i1eA1 SER 66 HA 0.03 0.28 1.21 -0.75 4.49 5.26 3i1eA1 SER 66 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 3i1eA1 SER 66 HB3 0.02 0.08 -0.11 -0.04 3.93 3.87 3i1eA1 ILE 67 H 0.02 0.47 0.28 -0.55 8.25 8.47 3i1eA1 ILE 67 HA -0.00 0.16 0.92 -0.75 4.18 4.51 3i1eA1 ILE 67 HB 0.00 -0.03 -0.01 -0.04 1.89 1.82 3i1eA1 ILE 67 HG12 -0.02 0.04 -0.20 -0.04 1.49 1.26 3i1eA1 ILE 67 HG13 -0.00 -0.03 -0.22 -0.04 1.21 0.92 3i1eA1 ILE 67 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.85 3i1eA1 ILE 67 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 3i1eA1 LYS 68 H -0.00 0.12 0.17 -0.55 8.42 8.16 3i1eA1 LYS 68 HA 0.00 0.57 1.05 -0.75 4.32 5.19 3i1eA1 LYS 68 HB2 0.00 -0.08 0.08 -0.04 1.87 1.83 3i1eA1 LYS 68 HB3 -0.00 -0.08 0.26 -0.04 1.79 1.92 3i1eA1 LYS 68 HG2 -0.00 -0.08 -0.01 -0.04 1.46 1.32 3i1eA1 LYS 68 HG3 -0.00 0.37 -0.24 -0.04 1.46 1.55 3i1eA1 LYS 68 HD2 -0.00 -0.09 0.04 -0.04 1.69 1.60 3i1eA1 LYS 68 HD3 -0.00 0.05 0.06 -0.04 1.68 1.75 3i1eA1 LYS 68 HE2 0.00 0.04 -0.08 -0.04 2.99 2.91 3i1eA1 LYS 68 HE3 0.00 -0.08 -0.04 -0.04 2.99 2.83 3i1eA1 LEU 69 H -0.00 0.27 0.03 -0.55 8.37 8.12 3i1eA1 LEU 69 HA -0.01 0.08 0.29 -0.75 4.35 3.97 3i1eA1 LEU 69 HB2 -0.01 -0.05 0.02 -0.04 1.64 1.56 3i1eA1 LEU 69 HB3 -0.01 -0.07 0.14 -0.04 1.64 1.65 3i1eA1 LEU 69 HG -0.01 -0.01 -0.08 -0.04 1.64 1.50 3i1eA1 LEU 69 HD13 -0.03 0.05 -0.10 -0.04 0.93 0.80 3i1eA1 LEU 69 HD23 -0.03 -0.03 -0.23 -0.04 0.89 0.56 3i1eA1 THR 70 H -0.01 0.32 0.37 -0.55 8.28 8.42 3i1eA1 THR 70 HA -0.01 -0.03 0.44 -0.75 4.39 4.04 3i1eA1 THR 70 HB -0.00 0.25 0.18 -0.04 4.32 4.70 3i1eA1 THR 70 HG23 -0.00 -0.02 -0.30 -0.04 1.22 0.86 3i1eA1 ALA 71 H -0.00 0.21 0.08 -0.55 8.40 8.14 3i1eA1 ALA 71 HA 0.00 0.71 0.71 -0.75 4.34 5.01 3i1eA1 ALA 71 HB3 -0.00 -0.03 0.01 -0.04 1.41 1.34 3i1eA1 ILE 72 H 0.02 0.31 -0.07 -0.55 8.25 7.96 3i1eA1 ILE 72 HA 0.01 0.11 0.30 -0.75 4.18 3.85 3i1eA1 ILE 72 HB 0.03 0.01 0.04 -0.04 1.89 1.92 3i1eA1 ILE 72 HG12 0.04 0.03 -0.43 -0.04 1.49 1.09 3i1eA1 ILE 72 HG13 0.06 -0.02 -0.10 -0.04 1.21 1.11 3i1eA1 ILE 72 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.72 3i1eA1 ILE 72 HD13 0.06 -0.01 -0.22 -0.04 0.88 0.66 3i1eA1 ASP 73 H 0.01 -0.08 -0.76 -0.55 8.40 7.03 3i1eA1 ASP 73 HA 0.01 0.27 0.78 -0.75 4.63 4.94 3i1eA1 ASP 73 HB2 0.01 -0.09 0.19 -0.04 2.71 2.79 3i1eA1 ASP 73 HB3 0.03 0.11 -0.09 -0.04 2.70 2.71 3i1eA1 LYS 74 H 0.00 -0.02 0.18 -0.55 8.42 8.03 3i1eA1 LYS 74 HA -0.00 0.32 0.96 -0.75 4.32 4.84 3i1eA1 LYS 74 HB2 -0.00 0.05 0.08 -0.04 1.87 1.96 3i1eA1 LYS 74 HB3 0.00 0.09 -0.05 -0.04 1.79 1.79 3i1eA1 LYS 74 HG2 0.00 -0.11 0.08 -0.04 1.46 1.39 3i1eA1 LYS 74 HG3 -0.00 0.03 -0.05 -0.04 1.46 1.39 3i1eA1 LYS 74 HD2 0.00 0.03 -0.02 -0.04 1.69 1.67 3i1eA1 LYS 74 HD3 0.00 0.02 -0.03 -0.04 1.68 1.64 3i1eA1 LYS 74 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3i1eA1 LYS 74 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 3i1eA1 LYS 75 H -0.01 -0.06 0.16 -0.55 8.42 7.96 3i1eA1 LYS 75 HA -0.01 0.21 0.52 -0.75 4.32 4.29 3i1eA1 LYS 75 HB2 -0.03 -0.08 0.09 -0.04 1.87 1.82 3i1eA1 LYS 75 HB3 -0.03 0.11 0.19 -0.04 1.79 2.01 3i1eA1 LYS 75 HG2 -0.01 -0.10 0.08 -0.04 1.46 1.39 3i1eA1 LYS 75 HG3 -0.02 0.06 0.05 -0.04 1.46 1.52 3i1eA1 LYS 75 HD2 -0.01 0.01 -0.12 -0.04 1.69 1.52 3i1eA1 LYS 75 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 3i1eA1 LYS 75 HE2 -0.01 0.01 0.03 -0.04 2.99 2.97 3i1eA1 LYS 75 HE3 -0.02 0.02 0.08 -0.04 2.99 3.04 3i1eA1 GLY 76 H -0.01 0.01 -0.90 -0.55 8.43 6.98 3i1eA1 GLY 76 HA2 -0.01 0.01 0.18 -0.51 4.01 3.68 3i1eA1 GLY 76 HA3 -0.02 0.13 0.33 -0.51 4.01 3.94 3i1eA1 THR 77 H -0.02 -0.20 -0.54 -0.55 8.28 6.97 3i1eA1 THR 77 HA -0.06 0.21 0.26 -0.75 4.39 4.05 3i1eA1 THR 77 HB -0.01 -0.19 -0.07 -0.04 4.32 4.00 3i1eA1 THR 77 HG23 -0.16 0.07 -0.04 -0.04 1.22 1.05 3i1eA1 PRO 78 HA -0.00 0.08 0.62 -0.51 4.44 4.64 3i1eA1 PRO 78 HB2 -0.01 0.02 -0.14 -0.04 2.28 2.11 3i1eA1 PRO 78 HB3 -0.02 -0.01 -0.20 -0.04 2.02 1.75 3i1eA1 PRO 78 HG2 0.07 -0.17 0.02 -0.04 2.03 1.91 3i1eA1 PRO 78 HG3 -0.02 0.33 -0.09 -0.04 2.03 2.20 3i1eA1 PRO 78 HD2 -0.08 -0.01 0.21 -0.04 3.68 3.76 3i1eA1 PRO 78 HD3 -0.04 0.17 0.12 -0.04 3.65 3.86 3i1eA1 GLY 79 H 0.01 0.60 0.40 -0.55 8.43 8.88 3i1eA1 GLY 79 HA2 -0.01 0.17 0.66 -0.51 4.01 4.32 3i1eA1 GLY 79 HA3 0.03 -0.07 0.24 -0.51 4.01 3.70 3i1eA1 ILE 80 H 0.00 0.11 0.13 -0.55 8.25 7.94 3i1eA1 ILE 80 HA -0.00 0.20 0.68 -0.75 4.18 4.30 3i1eA1 ILE 80 HB 0.07 -0.05 -0.03 -0.04 1.89 1.84 3i1eA1 ILE 80 HG12 -0.03 0.04 -0.14 -0.04 1.49 1.31 3i1eA1 ILE 80 HG13 -0.09 -0.03 -0.10 -0.04 1.21 0.95 3i1eA1 ILE 80 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 3i1eA1 ILE 80 HD13 0.00 0.01 -0.09 -0.04 0.88 0.76 3i1eA1 GLY 81 H 0.03 -0.03 0.04 -0.55 8.43 7.92 3i1eA1 GLY 81 HA2 0.02 0.05 0.22 -0.51 4.01 3.79 3i1eA1 GLY 81 HA3 0.01 0.18 0.54 -0.51 4.01 4.23 3i1eA1 ILE 82 H 0.05 -0.02 0.07 -0.55 8.25 7.81 3i1eA1 ILE 82 HA 0.01 0.40 0.91 -0.75 4.18 4.75 3i1eA1 ILE 82 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 3i1eA1 ILE 82 HG12 0.11 -0.15 -0.09 -0.04 1.49 1.31 3i1eA1 ILE 82 HG13 0.09 -0.00 -0.31 -0.04 1.21 0.95 3i1eA1 ILE 82 HG23 0.01 0.03 -0.23 -0.04 0.93 0.69 3i1eA1 ILE 82 HD13 0.13 0.02 -0.19 -0.04 0.88 0.79 3i1eA1 LEU 83 H 0.03 0.20 0.26 -0.55 8.37 8.31 3i1eA1 LEU 83 HA 0.05 0.16 0.85 -0.75 4.35 4.65 3i1eA1 LEU 83 HB2 0.04 -0.12 0.08 -0.04 1.64 1.60 3i1eA1 LEU 83 HB3 0.04 0.15 0.01 -0.04 1.64 1.79 3i1eA1 LEU 83 HG 0.03 0.06 -0.09 -0.04 1.64 1.59 3i1eA1 LEU 83 HD13 0.02 -0.06 -0.35 -0.04 0.93 0.51 3i1eA1 LEU 83 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 3i1eA1 GLU 84 H 0.05 0.15 0.12 -0.55 8.60 8.38 3i1eA1 GLU 84 HA 0.10 0.41 0.84 -0.75 4.29 4.88 3i1eA1 GLU 84 HB2 0.07 -0.03 0.01 -0.04 2.09 2.10 3i1eA1 GLU 84 HB3 0.07 0.11 0.02 -0.04 1.99 2.16 3i1eA1 GLU 84 HG2 0.14 -0.40 0.17 -0.04 2.34 2.20 3i1eA1 GLU 84 HG3 0.08 -0.00 0.16 -0.04 2.34 2.53 3i1eA1 HIS 85 H 0.24 0.10 0.26 -0.55 8.41 8.45 3i1eA1 HIS 85 HA -0.05 0.16 0.62 -0.75 4.63 4.60 3i1eA1 HIS 85 HB2 0.07 0.04 0.04 -0.04 3.26 3.38 3i1eA1 HIS 85 HB3 0.03 -0.07 0.15 -0.04 3.20 3.27 3i1eA1 HIS 85 HD2 -0.07 0.02 0.03 -0.04 6.97 6.91 3i1eA1 HIS 85 HE1 -0.06 -0.01 -0.03 -0.04 7.75 7.61 3i1eA1 HIS 86 H 0.15 -0.10 -0.00 -0.55 8.41 7.91 3i1eA1 HIS 86 HA -0.12 0.06 0.41 -0.75 4.63 4.23 3i1eA1 HIS 86 HB2 0.04 -0.02 0.10 -0.04 3.26 3.34 3i1eA1 HIS 86 HB3 0.02 -0.04 -0.03 -0.04 3.20 3.11 3i1eA1 HIS 86 HD2 0.09 0.17 -0.30 -0.04 6.97 6.88 3i1eA1 HIS 86 HE1 0.10 -0.08 0.00 -0.04 7.75 7.73 3i1eA1 HIS 87 H -0.80 0.15 0.17 -0.55 8.41 7.38 3i1eA1 HIS 87 HA -0.09 0.20 1.00 -0.75 4.63 4.98 3i1eA1 HIS 87 HB2 -0.30 -0.03 0.10 -0.04 3.26 2.99 3i1eA1 HIS 87 HB3 -0.23 -0.04 -0.05 -0.04 3.20 2.84 3i1eA1 HIS 87 HD2 -0.19 -0.02 -0.02 -0.04 6.97 6.69 3i1eA1 HIS 87 HE1 -0.06 -0.02 -0.00 -0.04 7.75 7.62 3i1eA1 HIS 88 H 0.17 0.14 0.11 -0.55 8.41 8.28 3i1eA1 HIS 88 HA 0.05 0.06 0.32 -0.75 4.63 4.31 3i1eA1 HIS 88 HB2 -0.32 0.03 -0.19 -0.04 3.26 2.74 3i1eA1 HIS 88 HB3 -0.35 -0.04 0.16 -0.04 3.20 2.93 3i1eA1 HIS 88 HD2 -0.20 0.06 0.09 -0.04 6.97 6.88 3i1eA1 HIS 88 HE1 -0.01 0.04 0.01 -0.04 7.75 7.75 3i1eA1 HIS 89 H -0.44 0.13 0.12 -0.55 8.41 7.68 3i1eA1 HIS 89 HA 0.12 0.13 0.56 -0.75 4.63 4.69 3i1eA1 HIS 89 HB2 -0.16 0.01 0.05 -0.04 3.26 3.12 3i1eA1 HIS 89 HB3 -0.01 -0.00 0.15 -0.04 3.20 3.30 3i1eA1 HIS 89 HD2 -0.02 0.02 0.00 -0.04 6.97 6.93 3i1eA1 HIS 89 HE1 0.15 0.02 -0.05 -0.04 7.75 7.82 3i1eA1 HIS 90 H 0.42 0.08 -0.41 -0.55 8.41 7.95 3i1eA1 HIS 90 HA 0.08 0.09 0.17 -0.75 4.63 4.22 3i1eA1 HIS 90 HB2 0.11 0.15 0.07 -0.04 3.26 3.56 3i1eA1 HIS 90 HB3 0.10 0.02 0.06 -0.04 3.20 3.34 3i1eA1 HIS 90 HD2 -0.15 -0.24 -0.01 -0.04 6.97 6.53 3i1eA1 HIS 90 HE1 0.07 0.02 -0.01 -0.04 7.75 7.79