============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 18 0.900 -2.443 10.007 -0.492 -99.200 -91.000 HIS 20 0.900 -2.289 3.623 -8.611 -99.200 -91.000 HIS 39 0.900 8.677 10.554 4.899 -99.200 -91.000 HIS 49 0.900 13.174 -0.944 -7.063 -99.200 -91.000 HIS 52 0.900 9.481 0.239 -14.093 -99.200 -91.000 HIS 63 0.900 11.906 2.568 1.996 -99.200 -91.000 HIS 73 0.900 -3.155 -9.753 5.267 -99.200 -91.000 TRP 74 1.040 -6.613 -4.050 1.283 -99.200 -91.000 TRP6 74 1.020 -7.066 -2.613 -0.581 -99.200 -91.000 HIS 80 0.900 -16.407 -13.779 8.029 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l8cA4 ALA 1 HA -0.00 -0.07 0.18 -0.75 4.34 3.69 1l8cA4 ALA 1 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 1l8cA4 ASP 2 H -0.01 0.15 0.11 -0.55 8.40 8.10 1l8cA4 ASP 2 HA -0.00 0.27 0.76 -0.75 4.63 4.89 1l8cA4 ASP 2 HB2 -0.01 0.19 -0.16 -0.04 2.71 2.69 1l8cA4 ASP 2 HB3 -0.01 -0.13 0.07 -0.04 2.70 2.59 1l8cA4 PRO 3 HA -0.01 0.11 0.43 -0.51 4.44 4.46 1l8cA4 PRO 3 HB2 -0.01 0.06 0.03 -0.04 2.28 2.32 1l8cA4 PRO 3 HB3 -0.00 0.09 0.12 -0.04 2.02 2.18 1l8cA4 PRO 3 HG2 -0.00 -0.02 0.14 -0.04 2.03 2.10 1l8cA4 PRO 3 HG3 -0.00 0.12 0.10 -0.04 2.03 2.21 1l8cA4 PRO 3 HD2 -0.00 0.14 0.26 -0.04 3.68 4.03 1l8cA4 PRO 3 HD3 -0.00 0.23 0.16 -0.04 3.65 3.99 1l8cA4 GLU 4 H -0.01 0.18 -0.10 -0.55 8.60 8.12 1l8cA4 GLU 4 HA -0.01 0.11 0.50 -0.75 4.29 4.14 1l8cA4 GLU 4 HB2 -0.01 0.03 0.05 -0.04 2.09 2.12 1l8cA4 GLU 4 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 1l8cA4 GLU 4 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1l8cA4 GLU 4 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 1l8cA4 LYS 5 H -0.01 0.09 -0.31 -0.55 8.42 7.64 1l8cA4 LYS 5 HA -0.02 0.06 0.50 -0.75 4.32 4.11 1l8cA4 LYS 5 HB2 -0.01 0.08 0.16 -0.04 1.87 2.05 1l8cA4 LYS 5 HB3 -0.01 0.04 0.03 -0.04 1.79 1.80 1l8cA4 LYS 5 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 1l8cA4 LYS 5 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.36 1l8cA4 LYS 5 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 1l8cA4 LYS 5 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 1l8cA4 LYS 5 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1l8cA4 LYS 5 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 1l8cA4 ARG 6 H -0.01 0.38 -0.20 -0.55 8.46 8.08 1l8cA4 ARG 6 HA -0.03 0.01 0.48 -0.75 4.34 4.05 1l8cA4 ARG 6 HB2 -0.02 0.14 0.20 -0.04 1.90 2.18 1l8cA4 ARG 6 HB3 -0.02 -0.01 0.05 -0.04 1.80 1.77 1l8cA4 ARG 6 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.61 1l8cA4 ARG 6 HG3 -0.02 0.03 0.04 -0.04 1.67 1.68 1l8cA4 ARG 6 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.10 1l8cA4 ARG 6 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.16 1l8cA4 LYS 7 H -0.02 0.44 -0.12 -0.55 8.42 8.17 1l8cA4 LYS 7 HA -0.02 0.02 0.45 -0.75 4.32 4.02 1l8cA4 LYS 7 HB2 -0.01 0.07 0.25 -0.04 1.87 2.14 1l8cA4 LYS 7 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.73 1l8cA4 LYS 7 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1l8cA4 LYS 7 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1l8cA4 LYS 7 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1l8cA4 LYS 7 HD3 -0.01 0.03 -0.07 -0.04 1.68 1.59 1l8cA4 LYS 7 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1l8cA4 LYS 7 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1l8cA4 LEU 8 H -0.02 0.56 -0.13 -0.55 8.37 8.24 1l8cA4 LEU 8 HA -0.02 -0.02 0.46 -0.75 4.35 4.02 1l8cA4 LEU 8 HB2 -0.02 0.14 0.20 -0.04 1.64 1.92 1l8cA4 LEU 8 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.57 1l8cA4 LEU 8 HG -0.01 0.13 0.06 -0.04 1.64 1.78 1l8cA4 LEU 8 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1l8cA4 LEU 8 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.82 1l8cA4 ILE 9 H -0.02 0.59 -0.12 -0.55 8.25 8.16 1l8cA4 ILE 9 HA -0.02 -0.03 0.47 -0.75 4.18 3.85 1l8cA4 ILE 9 HB -0.03 0.11 0.20 -0.04 1.89 2.13 1l8cA4 ILE 9 HG12 -0.02 -0.04 0.01 -0.04 1.49 1.40 1l8cA4 ILE 9 HG13 -0.02 0.07 0.03 -0.04 1.21 1.25 1l8cA4 ILE 9 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.75 1l8cA4 ILE 9 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.69 1l8cA4 GLN 10 H -0.03 0.64 -0.09 -0.55 8.47 8.45 1l8cA4 GLN 10 HA -0.05 -0.02 0.38 -0.75 4.36 3.91 1l8cA4 GLN 10 HB2 -0.03 0.17 0.22 -0.04 2.15 2.48 1l8cA4 GLN 10 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.95 1l8cA4 GLN 10 HG2 -0.04 -0.04 0.00 -0.04 2.40 2.28 1l8cA4 GLN 10 HG3 -0.03 0.11 0.03 -0.04 2.39 2.46 1l8cA4 GLN 10 HE21 -0.02 0.14 0.00 -0.04 6.97 7.05 1l8cA4 GLN 10 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.62 1l8cA4 GLN 11 H -0.02 0.47 -0.06 -0.55 8.47 8.31 1l8cA4 GLN 11 HA -0.03 0.02 0.49 -0.75 4.36 4.09 1l8cA4 GLN 11 HB2 -0.01 -0.06 0.08 -0.04 2.15 2.11 1l8cA4 GLN 11 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 1l8cA4 GLN 11 HG2 -0.01 -0.01 0.06 -0.04 2.40 2.39 1l8cA4 GLN 11 HG3 -0.02 0.22 0.19 -0.04 2.39 2.74 1l8cA4 GLN 11 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1l8cA4 GLN 11 HE22 -0.03 -0.05 -0.01 -0.04 7.69 7.56 1l8cA4 GLN 12 H -0.02 0.49 -0.16 -0.55 8.47 8.24 1l8cA4 GLN 12 HA 0.00 -0.07 0.38 -0.75 4.36 3.92 1l8cA4 GLN 12 HB2 -0.00 0.17 0.19 -0.04 2.15 2.46 1l8cA4 GLN 12 HB3 0.02 -0.06 0.00 -0.04 2.02 1.93 1l8cA4 GLN 12 HG2 -0.00 0.11 0.10 -0.04 2.40 2.56 1l8cA4 GLN 12 HG3 0.00 -0.03 -0.02 -0.04 2.39 2.31 1l8cA4 GLN 12 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1l8cA4 GLN 12 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.59 1l8cA4 LEU 13 H -0.03 0.66 -0.14 -0.55 8.37 8.31 1l8cA4 LEU 13 HA -0.04 -0.02 0.38 -0.75 4.35 3.92 1l8cA4 LEU 13 HB2 -0.05 0.14 0.11 -0.04 1.64 1.79 1l8cA4 LEU 13 HB3 -0.10 0.08 0.14 -0.04 1.64 1.72 1l8cA4 LEU 13 HG -0.03 -0.05 -0.01 -0.04 1.64 1.51 1l8cA4 LEU 13 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.80 1l8cA4 LEU 13 HD23 -0.31 -0.00 -0.11 -0.04 0.89 0.43 1l8cA4 VAL 14 H -0.07 0.54 -0.03 -0.55 8.24 8.13 1l8cA4 VAL 14 HA -0.11 0.03 0.42 -0.75 4.13 3.71 1l8cA4 VAL 14 HB -0.05 0.08 0.20 -0.04 2.12 2.32 1l8cA4 VAL 14 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 1l8cA4 VAL 14 HG23 -0.09 0.02 0.05 -0.04 0.95 0.89 1l8cA4 LEU 15 H -0.01 0.76 0.00 -0.55 8.37 8.57 1l8cA4 LEU 15 HA 0.05 -0.05 0.41 -0.75 4.35 4.01 1l8cA4 LEU 15 HB2 0.02 0.10 0.10 -0.04 1.64 1.82 1l8cA4 LEU 15 HB3 0.04 -0.09 -0.05 -0.04 1.64 1.50 1l8cA4 LEU 15 HG -0.00 0.19 0.01 -0.04 1.64 1.79 1l8cA4 LEU 15 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 1l8cA4 LEU 15 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.78 1l8cA4 LEU 16 H 0.01 0.64 -0.14 -0.55 8.37 8.34 1l8cA4 LEU 16 HA 0.04 -0.05 0.42 -0.75 4.35 4.00 1l8cA4 LEU 16 HB2 0.03 0.00 0.14 -0.04 1.64 1.77 1l8cA4 LEU 16 HB3 0.01 0.15 0.17 -0.04 1.64 1.93 1l8cA4 LEU 16 HG 0.04 0.02 -0.18 -0.04 1.64 1.49 1l8cA4 LEU 16 HD13 0.05 -0.03 0.02 -0.04 0.93 0.93 1l8cA4 LEU 16 HD23 0.05 -0.02 0.00 -0.04 0.89 0.88 1l8cA4 LEU 17 H -0.03 0.53 -0.09 -0.55 8.37 8.23 1l8cA4 LEU 17 HA 0.02 0.02 0.45 -0.75 4.35 4.08 1l8cA4 LEU 17 HB2 -0.11 0.11 0.21 -0.04 1.64 1.81 1l8cA4 LEU 17 HB3 -0.13 -0.03 0.02 -0.04 1.64 1.47 1l8cA4 LEU 17 HG -0.16 0.06 0.08 -0.04 1.64 1.59 1l8cA4 LEU 17 HD13 -0.62 -0.02 -0.10 -0.04 0.93 0.14 1l8cA4 LEU 17 HD23 -0.21 -0.01 -0.00 -0.04 0.89 0.63 1l8cA4 HIS 18 H 0.07 0.65 -0.06 -0.55 8.41 8.53 1l8cA4 HIS 18 HA -0.01 -0.00 0.41 -0.75 4.63 4.28 1l8cA4 HIS 18 HB2 -0.03 0.05 0.11 -0.04 3.26 3.35 1l8cA4 HIS 18 HB3 -0.01 0.07 0.17 -0.04 3.20 3.39 1l8cA4 HIS 18 HD2 -0.02 0.06 0.01 -0.04 6.97 6.98 1l8cA4 HIS 18 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.63 1l8cA4 ALA 19 H 0.10 0.70 -0.09 -0.55 8.40 8.57 1l8cA4 ALA 19 HA 0.06 -0.09 0.32 -0.75 4.34 3.88 1l8cA4 ALA 19 HB3 0.07 0.05 0.04 -0.04 1.41 1.52 1l8cA4 HIS 20 H 0.09 0.43 -0.22 -0.55 8.41 8.15 1l8cA4 HIS 20 HA -0.02 0.03 0.60 -0.75 4.63 4.49 1l8cA4 HIS 20 HB2 0.01 -0.01 0.10 -0.04 3.26 3.32 1l8cA4 HIS 20 HB3 -0.00 0.13 0.16 -0.04 3.20 3.45 1l8cA4 HIS 20 HD2 0.00 -0.02 0.04 -0.04 6.97 6.95 1l8cA4 HIS 20 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1l8cA4 LYS 21 H -0.05 0.48 0.02 -0.55 8.42 8.31 1l8cA4 LYS 21 HA -0.15 0.00 0.42 -0.75 4.32 3.84 1l8cA4 LYS 21 HB2 -0.08 0.17 0.14 -0.04 1.87 2.06 1l8cA4 LYS 21 HB3 -0.30 0.00 0.12 -0.04 1.79 1.57 1l8cA4 LYS 21 HG2 -0.08 -0.05 0.02 -0.04 1.46 1.31 1l8cA4 LYS 21 HG3 -0.02 0.01 0.06 -0.04 1.46 1.46 1l8cA4 LYS 21 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 1l8cA4 LYS 21 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1l8cA4 LYS 21 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1l8cA4 LYS 21 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1l8cA4 CYS 22 H -0.37 0.76 -0.17 -0.55 8.50 8.18 1l8cA4 CYS 22 HA -0.18 -0.02 0.34 -0.75 4.58 3.96 1l8cA4 CYS 22 HB2 -0.43 0.06 -0.01 -0.04 2.97 2.55 1l8cA4 CYS 22 HB3 -0.10 0.24 0.08 -0.04 2.97 3.15 1l8cA4 GLN 23 H -0.15 0.39 -0.24 -0.55 8.47 7.93 1l8cA4 GLN 23 HA -0.06 -0.01 0.39 -0.75 4.36 3.92 1l8cA4 GLN 23 HB2 -0.22 0.16 0.18 -0.04 2.15 2.23 1l8cA4 GLN 23 HB3 -0.08 -0.03 0.05 -0.04 2.02 1.92 1l8cA4 GLN 23 HG2 -0.03 -0.08 0.06 -0.04 2.40 2.31 1l8cA4 GLN 23 HG3 -0.07 0.21 0.20 -0.04 2.39 2.69 1l8cA4 GLN 23 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1l8cA4 GLN 23 HE22 0.05 -0.01 0.01 -0.04 7.69 7.69 1l8cA4 ARG 24 H -0.20 0.33 -0.15 -0.55 8.46 7.89 1l8cA4 ARG 24 HA -0.07 0.02 0.43 -0.75 4.34 3.96 1l8cA4 ARG 24 HB2 -0.14 -0.01 0.11 -0.04 1.90 1.82 1l8cA4 ARG 24 HB3 -0.11 0.14 0.18 -0.04 1.80 1.98 1l8cA4 ARG 24 HG2 -0.04 0.01 -0.17 -0.04 1.67 1.43 1l8cA4 ARG 24 HG3 -0.04 -0.03 0.03 -0.04 1.67 1.60 1l8cA4 ARG 24 HD2 -0.03 0.01 0.00 -0.04 3.22 3.17 1l8cA4 ARG 24 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1l8cA4 ARG 25 H -0.09 0.59 -0.03 -0.55 8.46 8.38 1l8cA4 ARG 25 HA -0.03 -0.01 0.41 -0.75 4.34 3.96 1l8cA4 ARG 25 HB2 -0.04 -0.00 0.07 -0.04 1.90 1.88 1l8cA4 ARG 25 HB3 -0.05 0.01 0.13 -0.04 1.80 1.85 1l8cA4 ARG 25 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.66 1l8cA4 ARG 25 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.57 1l8cA4 ARG 25 HD2 0.00 0.11 -0.34 -0.04 3.22 2.95 1l8cA4 ARG 25 HD3 0.01 0.03 -0.06 -0.04 3.22 3.16 1l8cA4 GLU 26 H -0.04 0.66 -0.12 -0.55 8.60 8.56 1l8cA4 GLU 26 HA -0.01 0.06 0.27 -0.75 4.29 3.86 1l8cA4 GLU 26 HB2 -0.01 -0.10 0.05 -0.04 2.09 1.98 1l8cA4 GLU 26 HB3 -0.03 0.12 0.14 -0.04 1.99 2.18 1l8cA4 GLU 26 HG2 -0.01 0.07 -0.30 -0.04 2.34 2.06 1l8cA4 GLU 26 HG3 -0.01 -0.08 -0.09 -0.04 2.34 2.12 1l8cA4 GLN 27 H -0.03 0.53 -0.12 -0.55 8.47 8.30 1l8cA4 GLN 27 HA -0.01 -0.01 0.38 -0.75 4.36 3.97 1l8cA4 GLN 27 HB2 -0.03 0.10 0.16 -0.04 2.15 2.34 1l8cA4 GLN 27 HB3 -0.02 -0.06 0.01 -0.04 2.02 1.91 1l8cA4 GLN 27 HG2 -0.03 0.11 0.07 -0.04 2.40 2.51 1l8cA4 GLN 27 HG3 -0.02 -0.08 -0.01 -0.04 2.39 2.24 1l8cA4 GLN 27 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.82 1l8cA4 GLN 27 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 1l8cA4 ALA 28 H -0.02 0.52 -0.17 -0.55 8.40 8.18 1l8cA4 ALA 28 HA -0.01 -0.04 0.46 -0.75 4.34 4.00 1l8cA4 ALA 28 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1l8cA4 ASN 29 H -0.01 0.71 -0.02 -0.55 8.53 8.66 1l8cA4 ASN 29 HA -0.00 0.03 0.64 -0.75 4.76 4.67 1l8cA4 ASN 29 HB2 -0.00 0.02 -0.09 -0.04 2.88 2.77 1l8cA4 ASN 29 HB3 -0.00 -0.02 0.10 -0.04 2.79 2.82 1l8cA4 ASN 29 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 1l8cA4 ASN 29 HD22 0.00 -0.06 -0.05 -0.04 7.74 7.59 1l8cA4 GLY 30 H -0.00 0.22 0.08 -0.55 8.43 8.18 1l8cA4 GLY 30 HA2 -0.00 0.01 0.43 -0.51 4.01 3.94 1l8cA4 GLY 30 HA3 -0.00 0.07 0.31 -0.51 4.01 3.88 1l8cA4 GLU 31 H -0.00 0.16 -0.04 -0.55 8.60 8.18 1l8cA4 GLU 31 HA -0.00 0.20 0.66 -0.75 4.29 4.40 1l8cA4 GLU 31 HB2 -0.00 0.11 -0.13 -0.04 2.09 2.02 1l8cA4 GLU 31 HB3 -0.00 -0.14 0.15 -0.04 1.99 1.96 1l8cA4 GLU 31 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 1l8cA4 GLU 31 HG3 -0.00 -0.00 -0.07 -0.04 2.34 2.22 1l8cA4 VAL 32 H -0.00 0.12 0.16 -0.55 8.24 7.97 1l8cA4 VAL 32 HA -0.00 0.11 0.53 -0.75 4.13 4.01 1l8cA4 VAL 32 HB -0.00 -0.02 0.16 -0.04 2.12 2.22 1l8cA4 VAL 32 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.90 1l8cA4 VAL 32 HG23 -0.00 0.01 0.06 -0.04 0.95 0.98 1l8cA4 ARG 33 H -0.00 0.11 0.10 -0.55 8.46 8.12 1l8cA4 ARG 33 HA -0.00 0.12 0.55 -0.75 4.34 4.26 1l8cA4 ARG 33 HB2 -0.00 0.05 -0.17 -0.04 1.90 1.74 1l8cA4 ARG 33 HB3 -0.00 -0.01 -0.04 -0.04 1.80 1.71 1l8cA4 ARG 33 HG2 -0.00 0.11 -0.13 -0.04 1.67 1.61 1l8cA4 ARG 33 HG3 -0.00 -0.06 0.09 -0.04 1.67 1.66 1l8cA4 ARG 33 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1l8cA4 ARG 33 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1l8cA4 ALA 34 H 0.00 0.09 0.10 -0.55 8.40 8.04 1l8cA4 ALA 34 HA 0.01 0.20 0.79 -0.75 4.34 4.59 1l8cA4 ALA 34 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 1l8cA4 CYS 35 H 0.02 0.03 0.15 -0.55 8.50 8.15 1l8cA4 CYS 35 HA 0.05 0.16 0.57 -0.75 4.58 4.61 1l8cA4 CYS 35 HB2 0.07 0.06 0.09 -0.04 2.97 3.15 1l8cA4 CYS 35 HB3 0.03 0.06 0.04 -0.04 2.97 3.05 1l8cA4 SER 36 H -0.02 -0.05 0.20 -0.55 8.46 8.04 1l8cA4 SER 36 HA -0.02 0.19 0.70 -0.75 4.49 4.60 1l8cA4 SER 36 HB2 -0.05 -0.03 0.04 -0.04 3.95 3.87 1l8cA4 SER 36 HB3 -0.03 0.01 0.02 -0.04 3.93 3.89 1l8cA4 LEU 37 H -0.08 -0.08 0.17 -0.55 8.37 7.83 1l8cA4 LEU 37 HA -0.07 0.16 0.49 -0.75 4.35 4.18 1l8cA4 LEU 37 HB2 -0.14 -0.04 0.16 -0.04 1.64 1.58 1l8cA4 LEU 37 HB3 -0.07 -0.08 -0.00 -0.04 1.64 1.44 1l8cA4 LEU 37 HG -0.21 0.00 0.06 -0.04 1.64 1.45 1l8cA4 LEU 37 HD13 -0.48 0.02 0.01 -0.04 0.93 0.43 1l8cA4 LEU 37 HD23 -0.08 0.02 0.02 -0.04 0.89 0.81 1l8cA4 PRO 38 HA -0.10 0.18 0.43 -0.51 4.44 4.43 1l8cA4 PRO 38 HB2 -0.36 0.03 0.04 -0.04 2.28 1.95 1l8cA4 PRO 38 HB3 -0.14 0.12 0.13 -0.04 2.02 2.09 1l8cA4 PRO 38 HG2 -0.14 -0.09 0.17 -0.04 2.03 1.93 1l8cA4 PRO 38 HG3 -0.09 0.12 0.12 -0.04 2.03 2.14 1l8cA4 PRO 38 HD2 -0.05 0.05 0.26 -0.04 3.68 3.90 1l8cA4 PRO 38 HD3 -0.06 0.31 0.28 -0.04 3.65 4.14 1l8cA4 HIS 39 H -0.08 0.20 0.02 -0.55 8.41 8.01 1l8cA4 HIS 39 HA -0.02 0.08 0.48 -0.75 4.63 4.42 1l8cA4 HIS 39 HB2 -0.02 0.05 0.07 -0.04 3.26 3.33 1l8cA4 HIS 39 HB3 -0.02 -0.01 0.12 -0.04 3.20 3.25 1l8cA4 HIS 39 HD2 -0.01 0.03 0.03 -0.04 6.97 6.98 1l8cA4 HIS 39 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.73 1l8cA4 CYS 40 H 0.01 0.22 -0.80 -0.55 8.50 7.39 1l8cA4 CYS 40 HA 0.09 0.08 0.37 -0.75 4.58 4.37 1l8cA4 CYS 40 HB2 0.03 -0.06 0.03 -0.04 2.97 2.93 1l8cA4 CYS 40 HB3 0.04 0.11 0.05 -0.04 2.97 3.13 1l8cA4 ARG 41 H 0.02 0.28 -0.15 -0.55 8.46 8.06 1l8cA4 ARG 41 HA 0.02 0.08 0.37 -0.75 4.34 4.06 1l8cA4 ARG 41 HB2 0.00 0.06 0.12 -0.04 1.90 2.05 1l8cA4 ARG 41 HB3 0.00 0.02 0.06 -0.04 1.80 1.85 1l8cA4 ARG 41 HG2 0.01 0.01 0.04 -0.04 1.67 1.69 1l8cA4 ARG 41 HG3 0.00 0.05 0.01 -0.04 1.67 1.69 1l8cA4 ARG 41 HD2 0.01 -0.07 -0.11 -0.04 3.22 3.00 1l8cA4 ARG 41 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 1l8cA4 THR 42 H 0.05 0.10 -0.31 -0.55 8.28 7.57 1l8cA4 THR 42 HA -0.01 0.04 0.41 -0.75 4.39 4.07 1l8cA4 THR 42 HB 0.05 0.12 0.14 -0.04 4.32 4.59 1l8cA4 THR 42 HG23 -0.14 -0.01 -0.00 -0.04 1.22 1.02 1l8cA4 MET 43 H 0.03 0.61 -0.08 -0.55 8.47 8.49 1l8cA4 MET 43 HA -0.02 -0.04 0.44 -0.75 4.52 4.15 1l8cA4 MET 43 HB2 0.05 0.13 0.12 -0.04 2.15 2.41 1l8cA4 MET 43 HB3 0.04 -0.00 -0.01 -0.04 2.03 2.02 1l8cA4 MET 43 HG2 0.03 0.05 -0.03 -0.04 2.63 2.64 1l8cA4 MET 43 HG3 0.04 -0.05 -0.30 -0.04 2.56 2.21 1l8cA4 MET 43 HE3 -0.07 -0.03 -0.12 -0.04 2.10 1.85 1l8cA4 LYS 44 H 0.03 0.56 -0.15 -0.55 8.42 8.30 1l8cA4 LYS 44 HA 0.05 0.01 0.46 -0.75 4.32 4.09 1l8cA4 LYS 44 HB2 0.03 0.08 0.16 -0.04 1.87 2.10 1l8cA4 LYS 44 HB3 0.03 -0.02 0.02 -0.04 1.79 1.79 1l8cA4 LYS 44 HG2 0.04 0.05 -0.00 -0.04 1.46 1.50 1l8cA4 LYS 44 HG3 0.04 0.07 -0.00 -0.04 1.46 1.53 1l8cA4 LYS 44 HD2 0.02 -0.06 -0.06 -0.04 1.69 1.55 1l8cA4 LYS 44 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1l8cA4 LYS 44 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1l8cA4 LYS 44 HE3 -0.01 0.34 0.09 -0.04 2.99 3.36 1l8cA4 ASN 45 H 0.01 0.53 -0.14 -0.55 8.53 8.40 1l8cA4 ASN 45 HA 0.04 0.04 0.44 -0.75 4.76 4.52 1l8cA4 ASN 45 HB2 -0.02 0.12 0.18 -0.04 2.88 3.11 1l8cA4 ASN 45 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 1l8cA4 ASN 45 HD21 -0.02 -0.05 0.03 -0.04 7.03 6.96 1l8cA4 ASN 45 HD22 0.00 -0.04 -0.07 -0.04 7.74 7.59 1l8cA4 VAL 46 H -0.01 0.46 -0.12 -0.55 8.24 8.02 1l8cA4 VAL 46 HA 0.06 -0.06 0.41 -0.75 4.13 3.79 1l8cA4 VAL 46 HB 0.00 0.17 0.20 -0.04 2.12 2.45 1l8cA4 VAL 46 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.82 1l8cA4 VAL 46 HG23 -0.15 0.00 0.01 -0.04 0.95 0.78 1l8cA4 LEU 47 H 0.05 0.70 -0.07 -0.55 8.37 8.51 1l8cA4 LEU 47 HA 0.06 -0.02 0.36 -0.75 4.35 4.00 1l8cA4 LEU 47 HB2 0.06 0.05 0.11 -0.04 1.64 1.82 1l8cA4 LEU 47 HB3 0.07 0.12 0.17 -0.04 1.64 1.96 1l8cA4 LEU 47 HG 0.11 -0.02 -0.03 -0.04 1.64 1.65 1l8cA4 LEU 47 HD13 0.09 -0.00 -0.16 -0.04 0.93 0.82 1l8cA4 LEU 47 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1l8cA4 ASN 48 H 0.08 0.53 -0.16 -0.55 8.53 8.43 1l8cA4 ASN 48 HA 0.12 0.01 0.42 -0.75 4.76 4.56 1l8cA4 ASN 48 HB2 0.08 0.03 0.13 -0.04 2.88 3.08 1l8cA4 ASN 48 HB3 0.09 0.14 0.16 -0.04 2.79 3.15 1l8cA4 ASN 48 HD21 0.06 0.01 -0.07 -0.04 7.03 6.98 1l8cA4 ASN 48 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.59 1l8cA4 HIS 49 H 0.18 0.44 -0.18 -0.55 8.41 8.31 1l8cA4 HIS 49 HA 0.11 0.02 0.52 -0.75 4.63 4.53 1l8cA4 HIS 49 HB2 0.04 0.02 0.11 -0.04 3.26 3.39 1l8cA4 HIS 49 HB3 0.05 0.09 0.21 -0.04 3.20 3.51 1l8cA4 HIS 49 HD2 0.05 0.04 -0.17 -0.04 6.97 6.84 1l8cA4 HIS 49 HE1 0.03 -0.01 0.00 -0.04 7.75 7.73 1l8cA4 MET 50 H 0.16 0.67 0.03 -0.55 8.47 8.78 1l8cA4 MET 50 HA 0.07 -0.09 0.32 -0.75 4.52 4.07 1l8cA4 MET 50 HB2 0.04 0.19 0.14 -0.04 2.15 2.49 1l8cA4 MET 50 HB3 0.03 0.00 -0.06 -0.04 2.03 1.96 1l8cA4 MET 50 HG2 0.08 -0.04 -0.01 -0.04 2.63 2.61 1l8cA4 MET 50 HG3 0.13 -0.05 0.02 -0.04 2.56 2.63 1l8cA4 MET 50 HE3 0.03 0.02 -0.09 -0.04 2.10 2.03 1l8cA4 THR 51 H -0.02 0.36 -0.20 -0.55 8.28 7.87 1l8cA4 THR 51 HA -0.10 0.04 0.45 -0.75 4.39 4.03 1l8cA4 THR 51 HB -0.28 -0.02 -0.01 -0.04 4.32 3.97 1l8cA4 THR 51 HG23 -0.08 0.00 0.04 -0.04 1.22 1.14 1l8cA4 HIS 52 H -0.10 0.26 -0.10 -0.55 8.41 7.93 1l8cA4 HIS 52 HA -0.06 0.04 0.51 -0.75 4.63 4.37 1l8cA4 HIS 52 HB2 -0.14 0.08 0.17 -0.04 3.26 3.32 1l8cA4 HIS 52 HB3 -0.08 -0.09 0.06 -0.04 3.20 3.04 1l8cA4 HIS 52 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.90 1l8cA4 HIS 52 HE1 0.00 -0.04 0.03 -0.04 7.75 7.69 1l8cA4 CYS 53 H -0.17 0.51 -0.10 -0.55 8.50 8.19 1l8cA4 CYS 53 HA -0.11 -0.11 0.42 -0.75 4.58 4.02 1l8cA4 CYS 53 HB2 -0.51 0.06 -0.01 -0.04 2.97 2.47 1l8cA4 CYS 53 HB3 -0.06 0.20 0.05 -0.04 2.97 3.12 1l8cA4 GLN 54 H -0.01 -0.07 0.23 -0.55 8.47 8.08 1l8cA4 GLN 54 HA -0.00 0.23 0.70 -0.75 4.36 4.53 1l8cA4 GLN 54 HB2 0.00 -0.05 0.05 -0.04 2.15 2.11 1l8cA4 GLN 54 HB3 0.00 -0.01 0.10 -0.04 2.02 2.06 1l8cA4 GLN 54 HG2 -0.01 0.05 -0.02 -0.04 2.40 2.38 1l8cA4 GLN 54 HG3 -0.01 0.23 -0.35 -0.04 2.39 2.22 1l8cA4 GLN 54 HE21 0.01 0.14 0.02 -0.04 6.97 7.10 1l8cA4 GLN 54 HE22 0.01 -0.06 0.01 -0.04 7.69 7.60 1l8cA4 ALA 55 H 0.03 -0.06 0.14 -0.55 8.40 7.96 1l8cA4 ALA 55 HA 0.02 0.15 0.43 -0.75 4.34 4.18 1l8cA4 ALA 55 HB3 0.04 0.00 -0.03 -0.04 1.41 1.39 1l8cA4 GLY 56 H 0.03 0.05 -0.22 -0.55 8.43 7.74 1l8cA4 GLY 56 HA2 0.03 0.10 0.21 -0.51 4.01 3.84 1l8cA4 GLY 56 HA3 0.02 0.10 0.31 -0.51 4.01 3.93 1l8cA4 LYS 57 H 0.02 0.22 0.25 -0.55 8.42 8.35 1l8cA4 LYS 57 HA 0.02 0.08 0.42 -0.75 4.32 4.09 1l8cA4 LYS 57 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 1l8cA4 LYS 57 HB3 0.01 0.02 0.03 -0.04 1.79 1.81 1l8cA4 LYS 57 HG2 0.01 -0.03 0.11 -0.04 1.46 1.51 1l8cA4 LYS 57 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1l8cA4 LYS 57 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1l8cA4 LYS 57 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.65 1l8cA4 LYS 57 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1l8cA4 LYS 57 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1l8cA4 ALA 58 H 0.02 0.35 -0.20 -0.55 8.40 8.01 1l8cA4 ALA 58 HA 0.01 0.09 0.36 -0.75 4.34 4.05 1l8cA4 ALA 58 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 1l8cA4 CYS 59 H 0.03 0.26 -0.74 -0.55 8.50 7.51 1l8cA4 CYS 59 HA 0.05 -0.05 0.38 -0.75 4.58 4.21 1l8cA4 CYS 59 HB2 0.08 -0.12 -0.01 -0.04 2.97 2.87 1l8cA4 CYS 59 HB3 0.06 0.14 0.03 -0.04 2.97 3.16 1l8cA4 GLN 60 H 0.02 0.11 0.21 -0.55 8.47 8.26 1l8cA4 GLN 60 HA -0.00 0.17 0.40 -0.75 4.36 4.18 1l8cA4 GLN 60 HB2 -0.00 -0.06 0.08 -0.04 2.15 2.13 1l8cA4 GLN 60 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 1l8cA4 GLN 60 HG2 0.01 0.05 0.13 -0.04 2.40 2.55 1l8cA4 GLN 60 HG3 0.00 -0.02 0.05 -0.04 2.39 2.38 1l8cA4 GLN 60 HE21 0.01 0.50 -0.04 -0.04 6.97 7.40 1l8cA4 GLN 60 HE22 0.00 -0.04 -0.05 -0.04 7.69 7.55 1l8cA4 VAL 61 H -0.01 0.01 -0.24 -0.55 8.24 7.45 1l8cA4 VAL 61 HA -0.04 0.05 0.45 -0.75 4.13 3.84 1l8cA4 VAL 61 HB -0.09 -0.03 0.08 -0.04 2.12 2.04 1l8cA4 VAL 61 HG13 -0.03 -0.04 -0.05 -0.04 0.97 0.81 1l8cA4 VAL 61 HG23 -0.14 0.03 0.03 -0.04 0.95 0.83 1l8cA4 ALA 62 H -0.10 0.19 0.22 -0.55 8.40 8.17 1l8cA4 ALA 62 HA -0.09 0.16 0.34 -0.75 4.34 3.99 1l8cA4 ALA 62 HB3 -0.29 0.02 0.12 -0.04 1.41 1.22 1l8cA4 HIS 63 H -0.32 0.09 -0.09 -0.55 8.41 7.54 1l8cA4 HIS 63 HA -0.01 0.07 0.36 -0.75 4.63 4.30 1l8cA4 HIS 63 HB2 -0.03 -0.02 0.05 -0.04 3.26 3.22 1l8cA4 HIS 63 HB3 -0.01 0.06 0.01 -0.04 3.20 3.22 1l8cA4 HIS 63 HD2 -0.03 0.02 -0.01 -0.04 6.97 6.91 1l8cA4 HIS 63 HE1 -0.03 0.04 0.01 -0.04 7.75 7.73 1l8cA4 CYS 64 H 0.06 0.05 -0.27 -0.55 8.50 7.80 1l8cA4 CYS 64 HA 0.12 0.06 0.35 -0.75 4.58 4.36 1l8cA4 CYS 64 HB2 0.05 -0.05 0.06 -0.04 2.97 2.99 1l8cA4 CYS 64 HB3 0.06 0.10 0.08 -0.04 2.97 3.17 1l8cA4 ALA 65 H 0.03 0.44 -0.13 -0.55 8.40 8.19 1l8cA4 ALA 65 HA 0.03 0.04 0.32 -0.75 4.34 3.98 1l8cA4 ALA 65 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 1l8cA4 SER 66 H 0.01 0.47 -0.22 -0.55 8.46 8.18 1l8cA4 SER 66 HA 0.01 0.02 0.45 -0.75 4.49 4.22 1l8cA4 SER 66 HB2 0.02 0.02 0.15 -0.04 3.95 4.10 1l8cA4 SER 66 HB3 0.01 -0.07 0.00 -0.04 3.93 3.84 1l8cA4 SER 67 H 0.06 0.73 0.08 -0.55 8.46 8.78 1l8cA4 SER 67 HA 0.05 -0.04 0.35 -0.75 4.49 4.10 1l8cA4 SER 67 HB2 0.06 -0.01 -0.01 -0.04 3.95 3.95 1l8cA4 SER 67 HB3 0.07 -0.05 0.09 -0.04 3.93 3.99 1l8cA4 ARG 68 H 0.05 0.55 -0.16 -0.55 8.46 8.34 1l8cA4 ARG 68 HA 0.04 0.03 0.45 -0.75 4.34 4.11 1l8cA4 ARG 68 HB2 0.04 0.12 0.08 -0.04 1.90 2.10 1l8cA4 ARG 68 HB3 0.03 -0.03 0.01 -0.04 1.80 1.77 1l8cA4 ARG 68 HG2 0.03 0.00 0.01 -0.04 1.67 1.68 1l8cA4 ARG 68 HG3 0.06 0.03 0.06 -0.04 1.67 1.77 1l8cA4 ARG 68 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1l8cA4 ARG 68 HD3 0.03 0.12 -0.01 -0.04 3.22 3.32 1l8cA4 GLN 69 H 0.04 0.35 -0.28 -0.55 8.47 8.04 1l8cA4 GLN 69 HA 0.05 0.00 0.42 -0.75 4.36 4.08 1l8cA4 GLN 69 HB2 0.03 0.19 0.21 -0.04 2.15 2.55 1l8cA4 GLN 69 HB3 0.04 0.04 0.18 -0.04 2.02 2.23 1l8cA4 GLN 69 HG2 0.04 -0.01 0.04 -0.04 2.40 2.43 1l8cA4 GLN 69 HG3 0.03 -0.01 0.01 -0.04 2.39 2.39 1l8cA4 GLN 69 HE21 0.04 0.05 -0.25 -0.04 6.97 6.77 1l8cA4 GLN 69 HE22 0.06 -0.05 -0.14 -0.04 7.69 7.51 1l8cA4 ILE 70 H 0.05 0.62 0.04 -0.55 8.25 8.41 1l8cA4 ILE 70 HA 0.09 -0.03 0.42 -0.75 4.18 3.91 1l8cA4 ILE 70 HB 0.05 -0.01 -0.02 -0.04 1.89 1.87 1l8cA4 ILE 70 HG12 0.04 0.12 -0.11 -0.04 1.49 1.50 1l8cA4 ILE 70 HG13 0.05 0.19 0.13 -0.04 1.21 1.54 1l8cA4 ILE 70 HG23 0.01 -0.01 0.02 -0.04 0.93 0.91 1l8cA4 ILE 70 HD13 0.02 -0.03 -0.19 -0.04 0.88 0.64 1l8cA4 ILE 71 H 0.09 0.49 -0.22 -0.55 8.25 8.06 1l8cA4 ILE 71 HA 0.24 -0.00 0.50 -0.75 4.18 4.17 1l8cA4 ILE 71 HB 0.08 0.13 0.10 -0.04 1.89 2.16 1l8cA4 ILE 71 HG12 0.08 0.16 0.06 -0.04 1.49 1.75 1l8cA4 ILE 71 HG13 0.08 -0.01 -0.02 -0.04 1.21 1.21 1l8cA4 ILE 71 HG23 0.11 -0.01 -0.04 -0.04 0.93 0.95 1l8cA4 ILE 71 HD13 0.14 -0.03 -0.09 -0.04 0.88 0.86 1l8cA4 SER 72 H 0.09 0.46 -0.16 -0.55 8.46 8.30 1l8cA4 SER 72 HA 0.03 0.00 0.43 -0.75 4.49 4.20 1l8cA4 SER 72 HB2 0.06 0.08 0.22 -0.04 3.95 4.27 1l8cA4 SER 72 HB3 0.03 -0.07 0.05 -0.04 3.93 3.89 1l8cA4 HIS 73 H 0.17 0.59 -0.08 -0.55 8.41 8.55 1l8cA4 HIS 73 HA 0.04 -0.00 0.43 -0.75 4.63 4.34 1l8cA4 HIS 73 HB2 0.05 0.00 0.09 -0.04 3.26 3.37 1l8cA4 HIS 73 HB3 0.10 0.08 0.16 -0.04 3.20 3.49 1l8cA4 HIS 73 HD2 0.16 0.05 -0.34 -0.04 6.97 6.80 1l8cA4 HIS 73 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72 1l8cA4 TRP 74 H 0.39 0.56 0.02 -0.55 7.97 8.39 1l8cA4 TRP 74 HA 0.12 -0.08 0.34 -0.75 4.62 4.25 1l8cA4 TRP 74 HB2 0.08 -0.04 0.11 -0.04 3.23 3.35 1l8cA4 TRP 74 HB3 0.04 0.05 0.11 -0.04 3.23 3.40 1l8cA4 TRP 74 HD1 0.08 -0.16 0.06 -0.04 7.22 7.16 1l8cA4 TRP 74 HE1 0.03 0.04 0.08 -0.04 10.20 10.31 1l8cA4 TRP 74 HE3 0.02 -0.00 -0.05 -0.04 7.59 7.51 1l8cA4 TRP 74 HZ2 0.02 0.04 -0.29 -0.04 7.44 7.18 1l8cA4 TRP 74 HZ3 0.02 -0.02 -0.04 -0.04 7.13 7.05 1l8cA4 TRP 74 HH2 0.02 0.02 -0.06 -0.04 7.19 7.12 1l8cA4 LYS 75 H 0.07 0.59 -0.17 -0.55 8.42 8.36 1l8cA4 LYS 75 HA -0.34 0.02 0.47 -0.75 4.32 3.71 1l8cA4 LYS 75 HB2 -0.04 -0.04 0.10 -0.04 1.87 1.84 1l8cA4 LYS 75 HB3 -0.04 0.08 0.13 -0.04 1.79 1.91 1l8cA4 LYS 75 HG2 -0.06 -0.06 -0.02 -0.04 1.46 1.28 1l8cA4 LYS 75 HG3 -0.10 0.01 -0.14 -0.04 1.46 1.18 1l8cA4 LYS 75 HD2 -0.15 -0.02 0.02 -0.04 1.69 1.50 1l8cA4 LYS 75 HD3 -0.09 -0.05 -0.00 -0.04 1.68 1.49 1l8cA4 LYS 75 HE2 -0.14 -0.01 0.02 -0.04 2.99 2.81 1l8cA4 LYS 75 HE3 -0.27 0.09 0.15 -0.04 2.99 2.92 1l8cA4 ASN 76 H -0.10 0.46 -0.08 -0.55 8.53 8.26 1l8cA4 ASN 76 HA -0.12 -0.01 0.47 -0.75 4.76 4.34 1l8cA4 ASN 76 HB2 -0.17 0.14 0.22 -0.04 2.88 3.03 1l8cA4 ASN 76 HB3 -0.15 -0.13 -0.05 -0.04 2.79 2.41 1l8cA4 ASN 76 HD21 -0.05 0.46 0.16 -0.04 7.03 7.56 1l8cA4 ASN 76 HD22 -0.04 -0.11 0.01 -0.04 7.74 7.56 1l8cA4 CYS 77 H -0.23 0.64 -0.04 -0.55 8.50 8.32 1l8cA4 CYS 77 HA -0.18 -0.18 0.38 -0.75 4.58 3.85 1l8cA4 CYS 77 HB2 -0.32 0.06 0.05 -0.04 2.97 2.72 1l8cA4 CYS 77 HB3 -0.03 0.14 0.12 -0.04 2.97 3.15 1l8cA4 THR 78 H -0.11 0.02 0.23 -0.55 8.28 7.88 1l8cA4 THR 78 HA -0.09 0.22 0.63 -0.75 4.39 4.39 1l8cA4 THR 78 HB -0.08 -0.04 0.15 -0.04 4.32 4.31 1l8cA4 THR 78 HG23 -0.10 0.07 -0.10 -0.04 1.22 1.05 1l8cA4 ARG 79 H -0.07 -0.04 0.01 -0.55 8.46 7.81 1l8cA4 ARG 79 HA -0.21 0.03 0.38 -0.75 4.34 3.77 1l8cA4 ARG 79 HB2 -0.03 -0.00 0.07 -0.04 1.90 1.90 1l8cA4 ARG 79 HB3 0.02 -0.04 -0.12 -0.04 1.80 1.62 1l8cA4 ARG 79 HG2 0.02 -0.13 -0.21 -0.04 1.67 1.31 1l8cA4 ARG 79 HG3 -0.04 -0.00 0.05 -0.04 1.67 1.63 1l8cA4 ARG 79 HD2 0.04 -0.02 0.00 -0.04 3.22 3.20 1l8cA4 ARG 79 HD3 0.07 -0.09 -0.09 -0.04 3.22 3.07 1l8cA4 HIS 80 H -0.37 0.08 0.14 -0.55 8.41 7.72 1l8cA4 HIS 80 HA 0.02 0.13 0.38 -0.75 4.63 4.41 1l8cA4 HIS 80 HB2 0.02 -0.06 0.13 -0.04 3.26 3.31 1l8cA4 HIS 80 HB3 0.02 0.04 0.05 -0.04 3.20 3.26 1l8cA4 HIS 80 HD2 0.01 0.06 0.03 -0.04 6.97 7.03 1l8cA4 HIS 80 HE1 0.00 -0.01 0.03 -0.04 7.75 7.73 1l8cA4 ASP 81 H 0.11 0.09 -0.14 -0.55 8.40 7.91 1l8cA4 ASP 81 HA 0.08 0.13 0.54 -0.75 4.63 4.63 1l8cA4 ASP 81 HB2 0.06 0.02 -0.00 -0.04 2.71 2.75 1l8cA4 ASP 81 HB3 0.07 0.11 -0.16 -0.04 2.70 2.67 1l8cA4 CYS 82 H 0.08 0.24 0.13 -0.55 8.50 8.40 1l8cA4 CYS 82 HA 0.07 0.23 0.73 -0.75 4.58 4.85 1l8cA4 CYS 82 HB2 0.12 0.09 -0.12 -0.04 2.97 3.02 1l8cA4 CYS 82 HB3 0.14 -0.28 0.09 -0.04 2.97 2.88 1l8cA4 PRO 83 HA 0.02 0.13 0.28 -0.51 4.44 4.37 1l8cA4 PRO 83 HB2 -0.00 0.04 0.05 -0.04 2.28 2.33 1l8cA4 PRO 83 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1l8cA4 PRO 83 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 1l8cA4 PRO 83 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 1l8cA4 PRO 83 HD2 0.03 0.09 0.22 -0.04 3.68 3.97 1l8cA4 PRO 83 HD3 0.03 0.20 0.14 -0.04 3.65 3.97 1l8cA4 VAL 84 H 0.04 -0.14 -0.54 -0.55 8.24 7.06 1l8cA4 VAL 84 HA -0.01 0.21 0.75 -0.75 4.13 4.32 1l8cA4 VAL 84 HB -0.03 -0.00 -0.07 -0.04 2.12 1.98 1l8cA4 VAL 84 HG13 -0.09 0.02 0.03 -0.04 0.97 0.89 1l8cA4 VAL 84 HG23 -0.04 0.02 -0.22 -0.04 0.95 0.67 1l8cA4 CYS 85 H 0.14 -0.04 0.01 -0.55 8.50 8.06 1l8cA4 CYS 85 HA 0.42 0.12 0.40 -0.75 4.58 4.76 1l8cA4 CYS 85 HB2 0.23 -0.08 0.08 -0.04 2.97 3.16 1l8cA4 CYS 85 HB3 0.41 0.21 0.03 -0.04 2.97 3.58 1l8cA4 LEU 86 H 0.14 0.01 -0.04 -0.55 8.37 7.94 1l8cA4 LEU 86 HA 0.12 0.09 0.30 -0.75 4.35 4.11 1l8cA4 LEU 86 HB2 0.09 -0.39 0.21 -0.04 1.64 1.50 1l8cA4 LEU 86 HB3 0.07 0.13 0.10 -0.04 1.64 1.90 1l8cA4 LEU 86 HG 0.06 -0.08 0.07 -0.04 1.64 1.64 1l8cA4 LEU 86 HD13 0.05 0.02 -0.20 -0.04 0.93 0.75 1l8cA4 LEU 86 HD23 0.07 0.04 0.07 -0.04 0.89 1.04 1l8cA4 PRO 87 HA 0.05 0.17 0.27 -0.51 4.44 4.42 1l8cA4 PRO 87 HB2 0.01 0.01 -0.06 -0.04 2.28 2.19 1l8cA4 PRO 87 HB3 0.02 -0.00 0.04 -0.04 2.02 2.04 1l8cA4 PRO 87 HG2 -0.01 0.19 -0.01 -0.04 2.03 2.16 1l8cA4 PRO 87 HG3 0.01 0.01 -0.03 -0.04 2.03 1.97 1l8cA4 PRO 87 HD2 0.06 -0.06 -0.54 -0.04 3.68 3.10 1l8cA4 PRO 87 HD3 0.04 0.09 -0.04 -0.04 3.65 3.70 1l8cA4 LEU 88 H 0.08 0.28 -0.29 -0.55 8.37 7.89 1l8cA4 LEU 88 HA 0.05 0.01 0.46 -0.75 4.35 4.12 1l8cA4 LEU 88 HB2 0.15 0.10 0.17 -0.04 1.64 2.01 1l8cA4 LEU 88 HB3 -0.21 -0.04 0.00 -0.04 1.64 1.35 1l8cA4 LEU 88 HG -0.16 0.09 0.05 -0.04 1.64 1.57 1l8cA4 LEU 88 HD13 -0.93 -0.04 -0.07 -0.04 0.93 -0.14 1l8cA4 LEU 88 HD23 -0.23 -0.02 -0.04 -0.04 0.89 0.56 1l8cA4 LYS 89 H 0.38 0.65 0.04 -0.55 8.42 8.93 1l8cA4 LYS 89 HA 0.24 -0.01 0.36 -0.75 4.32 4.16 1l8cA4 LYS 89 HB2 0.31 -0.05 -0.04 -0.04 1.87 2.04 1l8cA4 LYS 89 HB3 0.18 0.01 -0.04 -0.04 1.79 1.90 1l8cA4 LYS 89 HG2 0.05 0.00 -0.22 -0.04 1.46 1.25 1l8cA4 LYS 89 HG3 -0.02 0.03 -0.02 -0.04 1.46 1.40 1l8cA4 LYS 89 HD2 0.08 -0.03 -0.16 -0.04 1.69 1.53 1l8cA4 LYS 89 HD3 0.01 0.03 -0.16 -0.04 1.68 1.52 1l8cA4 LYS 89 HE2 -0.05 0.33 -0.17 -0.04 2.99 3.05 1l8cA4 LYS 89 HE3 0.12 -0.09 -0.19 -0.04 2.99 2.78 1l8cA4 ASN 90 H 0.13 0.63 -0.20 -0.55 8.53 8.54 1l8cA4 ASN 90 HA 0.07 0.05 0.74 -0.75 4.76 4.87 1l8cA4 ASN 90 HB2 0.06 -0.02 -0.10 -0.04 2.88 2.77 1l8cA4 ASN 90 HB3 0.06 0.00 0.11 -0.04 2.79 2.93 1l8cA4 ASN 90 HD21 0.04 -0.02 -0.08 -0.04 7.03 6.93 1l8cA4 ASN 90 HD22 0.03 0.04 -0.10 -0.04 7.74 7.67 1l8cA4 ALA 91 H 0.07 0.14 -0.09 -0.55 8.40 7.98 1l8cA4 ALA 91 HA 0.05 0.17 0.62 -0.75 4.34 4.42 1l8cA4 ALA 91 HB3 0.05 -0.01 0.12 -0.04 1.41 1.52 1l8cA4 SER 92 H 0.04 0.03 0.04 -0.55 8.46 8.03 1l8cA4 SER 92 HA 0.02 -0.03 0.41 -0.75 4.49 4.14 1l8cA4 SER 92 HB2 0.03 0.03 0.01 -0.04 3.95 3.98 1l8cA4 SER 92 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 1l8cA4 ASP 93 H 0.02 0.02 0.15 -0.55 8.40 8.04 1l8cA4 ASP 93 HA 0.02 0.10 0.41 -0.75 4.63 4.40 1l8cA4 ASP 93 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 1l8cA4 ASP 93 HB3 0.01 -0.04 0.08 -0.04 2.70 2.71 1l8cA4 LYS 94 H 0.02 0.20 0.12 -0.55 8.42 8.21 1l8cA4 LYS 94 HA 0.01 0.06 0.72 -0.75 4.32 4.35 1l8cA4 LYS 94 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 1l8cA4 LYS 94 HB3 0.01 0.03 -0.01 -0.04 1.79 1.78 1l8cA4 LYS 94 HG2 0.02 0.18 -0.40 -0.04 1.46 1.22 1l8cA4 LYS 94 HG3 0.02 -0.01 -0.07 -0.04 1.46 1.36 1l8cA4 LYS 94 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 1l8cA4 LYS 94 HD3 0.02 0.09 0.01 -0.04 1.68 1.75 1l8cA4 LYS 94 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.86 1l8cA4 LYS 94 HE3 0.02 0.05 -0.17 -0.04 2.99 2.85 1l8cA4 ARG 95 H 0.01 0.14 0.01 -0.55 8.46 8.07 1l8cA4 ARG 95 HA 0.01 0.11 0.28 -0.75 4.34 3.99 1l8cA4 ARG 95 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 1l8cA4 ARG 95 HB3 0.00 0.02 0.06 -0.04 1.80 1.85 1l8cA4 ARG 95 HG2 0.01 0.01 0.00 -0.04 1.67 1.65 1l8cA4 ARG 95 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 1l8cA4 ARG 95 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 1l8cA4 ARG 95 HD3 0.01 -0.05 -0.19 -0.04 3.22 2.95