============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 10 1.000 -0.278 -5.099 -1.512 -99.200 -91.000 PHE 14 1.000 6.631 -8.099 -0.944 -99.200 -91.000 PHE 22 1.000 10.377 -1.944 -1.791 -99.200 -91.000 PHE 44 1.000 0.124 5.900 8.052 -99.200 -91.000 HIS 47 0.900 -3.911 13.721 0.440 -99.200 -91.000 TRP 53 1.040 -1.777 5.569 -11.226 -99.200 -91.000 TRP6 53 1.020 -2.412 3.353 -11.734 -99.200 -91.000 PHE 56 1.000 -7.837 2.444 -9.270 -99.200 -91.000 HIS 60 0.900 2.772 9.185 -0.088 -99.200 -91.000 TYR 69 0.840 -6.180 2.834 1.308 -99.200 -91.000 HIS 84 0.900 9.941 10.420 -4.725 -99.200 -91.000 PHE 88 1.000 4.681 10.803 -6.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z8mA27 MET 1 HA -0.07 0.04 0.15 -0.75 4.52 3.88 1z8mA27 MET 1 HB2 -0.05 -0.05 0.03 -0.04 2.15 2.04 1z8mA27 MET 1 HB3 -0.04 -0.02 0.07 -0.04 2.03 2.00 1z8mA27 MET 1 HG2 -0.06 0.03 0.09 -0.04 2.63 2.65 1z8mA27 MET 1 HG3 -0.04 -0.05 0.04 -0.04 2.56 2.47 1z8mA27 MET 1 HE3 -0.04 0.08 0.06 -0.04 2.10 2.16 1z8mA27 LEU 2 H -0.07 0.17 0.03 -0.55 8.37 7.95 1z8mA27 LEU 2 HA -0.04 0.11 0.55 -0.75 4.35 4.22 1z8mA27 LEU 2 HB2 -0.04 0.03 -0.11 -0.04 1.64 1.47 1z8mA27 LEU 2 HB3 -0.03 -0.07 -0.06 -0.04 1.64 1.45 1z8mA27 LEU 2 HG -0.04 0.03 -0.05 -0.04 1.64 1.54 1z8mA27 LEU 2 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.77 1z8mA27 LEU 2 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 1z8mA27 LYS 3 H -0.03 0.13 0.21 -0.55 8.42 8.18 1z8mA27 LYS 3 HA -0.04 0.11 0.44 -0.75 4.32 4.07 1z8mA27 LYS 3 HB2 -0.03 0.08 0.25 -0.04 1.87 2.13 1z8mA27 LYS 3 HB3 -0.03 -0.15 0.09 -0.04 1.79 1.66 1z8mA27 LYS 3 HG2 -0.03 0.02 0.17 -0.04 1.46 1.58 1z8mA27 LYS 3 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.46 1z8mA27 LYS 3 HD2 -0.04 0.22 -0.02 -0.04 1.69 1.81 1z8mA27 LYS 3 HD3 -0.03 -0.00 0.06 -0.04 1.68 1.67 1z8mA27 LYS 3 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1z8mA27 LYS 3 HE3 -0.02 -0.10 -0.18 -0.04 2.99 2.65 1z8mA27 LEU 4 H -0.05 0.13 0.24 -0.55 8.37 8.15 1z8mA27 LEU 4 HA -0.09 0.27 0.99 -0.75 4.35 4.76 1z8mA27 LEU 4 HB2 -0.09 0.11 -0.05 -0.04 1.64 1.56 1z8mA27 LEU 4 HB3 -0.08 -0.04 0.04 -0.04 1.64 1.53 1z8mA27 LEU 4 HG -0.14 -0.14 0.11 -0.04 1.64 1.42 1z8mA27 LEU 4 HD13 -0.17 0.00 -0.06 -0.04 0.93 0.67 1z8mA27 LEU 4 HD23 -0.12 0.00 -0.09 -0.04 0.89 0.64 1z8mA27 ASN 5 H -0.09 0.10 0.28 -0.55 8.53 8.27 1z8mA27 ASN 5 HA -0.05 0.23 0.90 -0.75 4.76 5.09 1z8mA27 ASN 5 HB2 -0.03 0.14 -0.05 -0.04 2.88 2.91 1z8mA27 ASN 5 HB3 -0.03 -0.08 0.05 -0.04 2.79 2.69 1z8mA27 ASN 5 HD21 -0.01 -0.01 -0.13 -0.04 7.03 6.84 1z8mA27 ASN 5 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 1z8mA27 LEU 6 H -0.03 0.26 0.18 -0.55 8.37 8.22 1z8mA27 LEU 6 HA -0.14 0.09 0.82 -0.75 4.35 4.36 1z8mA27 LEU 6 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 1z8mA27 LEU 6 HB3 0.00 0.01 0.00 -0.04 1.64 1.62 1z8mA27 LEU 6 HG -0.13 0.25 -0.51 -0.04 1.64 1.21 1z8mA27 LEU 6 HD13 -0.04 0.00 -0.15 -0.04 0.93 0.70 1z8mA27 LEU 6 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 1z8mA27 LYS 7 H -0.00 0.18 0.08 -0.55 8.42 8.12 1z8mA27 LYS 7 HA 0.04 0.23 0.95 -0.75 4.32 4.78 1z8mA27 LYS 7 HB2 0.06 0.17 0.15 -0.04 1.87 2.21 1z8mA27 LYS 7 HB3 0.05 -0.14 0.18 -0.04 1.79 1.84 1z8mA27 LYS 7 HG2 0.02 -0.08 -0.19 -0.04 1.46 1.16 1z8mA27 LYS 7 HG3 0.05 0.15 0.13 -0.04 1.46 1.75 1z8mA27 LYS 7 HD2 0.07 -0.03 0.05 -0.04 1.69 1.73 1z8mA27 LYS 7 HD3 0.04 -0.01 0.05 -0.04 1.68 1.71 1z8mA27 LYS 7 HE2 0.08 0.04 -0.05 -0.04 2.99 3.02 1z8mA27 LYS 7 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 1z8mA27 LYS 8 H 0.05 0.24 0.21 -0.55 8.42 8.36 1z8mA27 LYS 8 HA 0.05 0.10 0.46 -0.75 4.32 4.18 1z8mA27 LYS 8 HB2 0.04 0.01 0.16 -0.04 1.87 2.04 1z8mA27 LYS 8 HB3 0.03 0.04 0.05 -0.04 1.79 1.87 1z8mA27 LYS 8 HG2 0.03 0.02 0.07 -0.04 1.46 1.53 1z8mA27 LYS 8 HG3 0.03 0.03 0.10 -0.04 1.46 1.58 1z8mA27 LYS 8 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 1z8mA27 LYS 8 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 1z8mA27 LYS 8 HE2 0.02 0.02 0.02 -0.04 2.99 3.00 1z8mA27 LYS 8 HE3 0.02 0.00 0.02 -0.04 2.99 3.00 1z8mA27 SER 9 H 0.05 0.11 -0.15 -0.55 8.46 7.93 1z8mA27 SER 9 HA 0.02 0.07 0.40 -0.75 4.49 4.23 1z8mA27 SER 9 HB2 -0.01 0.03 0.01 -0.04 3.95 3.93 1z8mA27 SER 9 HB3 0.02 -0.01 0.06 -0.04 3.93 3.97 1z8mA27 PHE 10 H 0.17 0.24 -0.49 -0.55 8.34 7.71 1z8mA27 PHE 10 HA -0.03 -0.05 0.65 -0.75 4.62 4.43 1z8mA27 PHE 10 HB2 -0.02 0.15 -0.09 -0.04 3.15 3.15 1z8mA27 PHE 10 HB3 -0.02 0.12 0.06 -0.04 3.06 3.19 1z8mA27 PHE 10 HD2 -0.03 -0.05 -0.21 -0.04 7.28 6.94 1z8mA27 PHE 10 HE2 -0.03 0.02 -0.11 -0.04 7.38 7.22 1z8mA27 PHE 10 HZ 0.02 0.02 -0.06 -0.04 7.32 7.25 1z8mA27 GLN 11 H 0.09 0.31 -0.13 -0.55 8.47 8.20 1z8mA27 GLN 11 HA -0.04 0.07 0.54 -0.75 4.36 4.17 1z8mA27 GLN 11 HB2 0.03 0.14 0.23 -0.04 2.15 2.51 1z8mA27 GLN 11 HB3 0.02 -0.01 0.05 -0.04 2.02 2.04 1z8mA27 GLN 11 HG2 0.05 -0.00 0.02 -0.04 2.40 2.42 1z8mA27 GLN 11 HG3 0.09 0.07 0.04 -0.04 2.39 2.55 1z8mA27 GLN 11 HE21 0.05 0.01 -0.14 -0.04 6.97 6.85 1z8mA27 GLN 11 HE22 0.03 0.01 -0.04 -0.04 7.69 7.65 1z8mA27 LYS 12 H 0.00 0.47 -0.01 -0.55 8.42 8.32 1z8mA27 LYS 12 HA -0.00 0.05 0.48 -0.75 4.32 4.09 1z8mA27 LYS 12 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 1z8mA27 LYS 12 HB3 0.00 -0.00 0.09 -0.04 1.79 1.84 1z8mA27 LYS 12 HG2 -0.00 0.03 0.08 -0.04 1.46 1.52 1z8mA27 LYS 12 HG3 -0.01 0.04 -0.11 -0.04 1.46 1.34 1z8mA27 LYS 12 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1z8mA27 LYS 12 HD3 0.02 -0.09 -0.16 -0.04 1.68 1.41 1z8mA27 LYS 12 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 1z8mA27 LYS 12 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 1z8mA27 ASP 13 H -0.09 0.10 -0.86 -0.55 8.40 7.00 1z8mA27 ASP 13 HA -0.12 0.17 0.70 -0.75 4.63 4.63 1z8mA27 ASP 13 HB2 -0.15 0.13 0.35 -0.04 2.71 3.00 1z8mA27 ASP 13 HB3 -0.22 -0.05 0.20 -0.04 2.70 2.59 1z8mA27 PHE 14 H -0.07 0.27 -0.19 -0.55 8.34 7.80 1z8mA27 PHE 14 HA -0.26 0.15 0.74 -0.75 4.62 4.50 1z8mA27 PHE 14 HB2 -0.44 0.07 0.13 -0.04 3.15 2.87 1z8mA27 PHE 14 HB3 -0.22 0.04 0.30 -0.04 3.06 3.15 1z8mA27 PHE 14 HD2 -0.09 -0.01 -0.01 -0.04 7.28 7.14 1z8mA27 PHE 14 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 1z8mA27 PHE 14 HZ 0.04 0.01 -0.02 -0.04 7.32 7.30 1z8mA27 ASP 15 H 0.26 0.40 0.19 -0.55 8.40 8.70 1z8mA27 ASP 15 HA 0.04 0.04 0.36 -0.75 4.63 4.31 1z8mA27 ASP 15 HB2 0.09 0.12 0.16 -0.04 2.71 3.04 1z8mA27 ASP 15 HB3 0.05 0.04 -0.04 -0.04 2.70 2.71 1z8mA27 LYS 16 H -0.04 0.11 -0.62 -0.55 8.42 7.32 1z8mA27 LYS 16 HA -0.04 0.08 0.45 -0.75 4.32 4.06 1z8mA27 LYS 16 HB2 -0.04 0.04 0.12 -0.04 1.87 1.95 1z8mA27 LYS 16 HB3 -0.07 0.08 -0.02 -0.04 1.79 1.74 1z8mA27 LYS 16 HG2 -0.03 0.01 0.03 -0.04 1.46 1.43 1z8mA27 LYS 16 HG3 -0.03 -0.02 0.09 -0.04 1.46 1.46 1z8mA27 LYS 16 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1z8mA27 LYS 16 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 1z8mA27 LYS 16 HE2 -0.01 -0.01 0.05 -0.04 2.99 2.98 1z8mA27 LYS 16 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1z8mA27 LEU 17 H -0.19 0.28 -0.59 -0.55 8.37 7.32 1z8mA27 LEU 17 HA -0.15 0.14 0.68 -0.75 4.35 4.27 1z8mA27 LEU 17 HB2 -0.39 0.36 0.31 -0.04 1.64 1.88 1z8mA27 LEU 17 HB3 -0.71 -0.10 -0.01 -0.04 1.64 0.78 1z8mA27 LEU 17 HG -0.25 0.02 0.03 -0.04 1.64 1.40 1z8mA27 LEU 17 HD13 -0.53 -0.01 -0.03 -0.04 0.93 0.32 1z8mA27 LEU 17 HD23 -0.30 -0.04 -0.01 -0.04 0.89 0.50 1z8mA27 LEU 18 H -0.32 0.83 0.14 -0.55 8.37 8.47 1z8mA27 LEU 18 HA 0.13 0.08 0.30 -0.75 4.35 4.11 1z8mA27 LEU 18 HB2 -0.31 0.04 0.04 -0.04 1.64 1.37 1z8mA27 LEU 18 HB3 -0.14 -0.01 -0.02 -0.04 1.64 1.43 1z8mA27 LEU 18 HG -0.83 -0.03 -0.03 -0.04 1.64 0.70 1z8mA27 LEU 18 HD13 -0.04 0.02 -0.04 -0.04 0.93 0.84 1z8mA27 LEU 18 HD23 -1.45 -0.06 -0.07 -0.04 0.89 -0.74 1z8mA27 LEU 19 H -0.07 0.26 -0.67 -0.55 8.37 7.35 1z8mA27 LEU 19 HA -0.02 0.09 0.66 -0.75 4.35 4.33 1z8mA27 LEU 19 HB2 -0.01 -0.05 0.11 -0.04 1.64 1.65 1z8mA27 LEU 19 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.61 1z8mA27 LEU 19 HG -0.04 0.03 -0.06 -0.04 1.64 1.52 1z8mA27 LEU 19 HD13 -0.02 0.00 -0.22 -0.04 0.93 0.65 1z8mA27 LEU 19 HD23 -0.01 -0.07 -0.04 -0.04 0.89 0.72 1z8mA27 ASN 20 H -0.02 0.52 -0.45 -0.55 8.53 8.03 1z8mA27 ASN 20 HA -0.00 0.13 0.73 -0.75 4.76 4.86 1z8mA27 ASN 20 HB2 -0.03 0.31 0.26 -0.04 2.88 3.38 1z8mA27 ASN 20 HB3 -0.01 -0.07 0.23 -0.04 2.79 2.90 1z8mA27 ASN 20 HD21 -0.02 0.04 0.00 -0.04 7.03 7.01 1z8mA27 ASN 20 HD22 -0.01 -0.06 0.03 -0.04 7.74 7.66 1z8mA27 GLY 21 H 0.01 0.23 -0.69 -0.55 8.43 7.43 1z8mA27 GLY 21 HA2 0.00 -0.00 0.22 -0.51 4.01 3.72 1z8mA27 GLY 21 HA3 0.02 0.06 0.42 -0.51 4.01 4.00 1z8mA27 PHE 22 H 0.10 0.21 -0.32 -0.55 8.34 7.78 1z8mA27 PHE 22 HA -0.05 0.09 0.71 -0.75 4.62 4.61 1z8mA27 PHE 22 HB2 -0.09 0.07 -0.20 -0.04 3.15 2.89 1z8mA27 PHE 22 HB3 -0.14 -0.01 -0.49 -0.04 3.06 2.37 1z8mA27 PHE 22 HD2 -0.16 -0.05 -0.13 -0.04 7.28 6.90 1z8mA27 PHE 22 HE2 -0.08 -0.01 0.01 -0.04 7.38 7.26 1z8mA27 PHE 22 HZ -0.02 -0.07 -0.04 -0.04 7.32 7.16 1z8mA27 ASP 23 H -0.46 0.18 0.13 -0.55 8.40 7.69 1z8mA27 ASP 23 HA -0.25 0.04 0.41 -0.75 4.63 4.08 1z8mA27 ASP 23 HB2 -0.27 0.11 0.17 -0.04 2.71 2.68 1z8mA27 ASP 23 HB3 -0.41 -0.09 0.09 -0.04 2.70 2.25 1z8mA27 ASP 24 H -0.18 0.20 0.28 -0.55 8.40 8.15 1z8mA27 ASP 24 HA -0.15 0.15 0.64 -0.75 4.63 4.51 1z8mA27 ASP 24 HB2 0.00 0.00 0.05 -0.04 2.71 2.73 1z8mA27 ASP 24 HB3 -0.07 0.15 0.14 -0.04 2.70 2.88 1z8mA27 SER 25 H -0.10 0.12 0.05 -0.55 8.46 7.98 1z8mA27 SER 25 HA -0.02 0.12 0.36 -0.75 4.49 4.20 1z8mA27 SER 25 HB2 -0.05 -0.01 0.12 -0.04 3.95 3.97 1z8mA27 SER 25 HB3 -0.05 0.05 -0.07 -0.04 3.93 3.81 1z8mA27 VAL 26 H -0.16 0.07 -0.77 -0.55 8.24 6.82 1z8mA27 VAL 26 HA -0.03 0.16 0.54 -0.75 4.13 4.05 1z8mA27 VAL 26 HB -0.22 0.16 -0.03 -0.04 2.12 1.99 1z8mA27 VAL 26 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.86 1z8mA27 VAL 26 HG23 -0.13 -0.02 -0.06 -0.04 0.95 0.70 1z8mA27 LEU 27 H -0.04 0.27 -0.15 -0.55 8.37 7.90 1z8mA27 LEU 27 HA 0.21 0.02 0.41 -0.75 4.35 4.24 1z8mA27 LEU 27 HB2 0.50 -0.03 0.10 -0.04 1.64 2.17 1z8mA27 LEU 27 HB3 0.23 0.08 0.19 -0.04 1.64 2.10 1z8mA27 LEU 27 HG 0.16 0.05 0.06 -0.04 1.64 1.87 1z8mA27 LEU 27 HD13 0.32 -0.03 -0.19 -0.04 0.93 0.99 1z8mA27 LEU 27 HD23 0.21 -0.04 0.09 -0.04 0.89 1.12 1z8mA27 ASN 28 H 0.07 0.33 -0.39 -0.55 8.53 7.99 1z8mA27 ASN 28 HA 0.08 0.04 0.34 -0.75 4.76 4.47 1z8mA27 ASN 28 HB2 0.04 0.04 0.05 -0.04 2.88 2.97 1z8mA27 ASN 28 HB3 0.03 0.07 -0.09 -0.04 2.79 2.76 1z8mA27 ASN 28 HD21 0.04 -0.01 -0.02 -0.04 7.03 7.00 1z8mA27 ASN 28 HD22 0.03 0.01 -0.02 -0.04 7.74 7.73 1z8mA27 GLU 29 H 0.05 0.34 -0.57 -0.55 8.60 7.88 1z8mA27 GLU 29 HA 0.04 0.11 0.55 -0.75 4.29 4.24 1z8mA27 GLU 29 HB2 0.04 0.22 0.17 -0.04 2.09 2.48 1z8mA27 GLU 29 HB3 0.04 -0.00 -0.00 -0.04 1.99 1.98 1z8mA27 GLU 29 HG2 0.02 -0.00 0.03 -0.04 2.34 2.35 1z8mA27 GLU 29 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.27 1z8mA27 VAL 30 H 0.10 0.27 -0.10 -0.55 8.24 7.95 1z8mA27 VAL 30 HA 0.11 0.19 0.68 -0.75 4.13 4.36 1z8mA27 VAL 30 HB 0.12 -0.01 -0.01 -0.04 2.12 2.18 1z8mA27 VAL 30 HG13 0.18 0.02 0.09 -0.04 0.97 1.22 1z8mA27 VAL 30 HG23 0.15 -0.01 -0.06 -0.04 0.95 0.99 1z8mA27 ILE 31 H 0.12 0.83 0.17 -0.55 8.25 8.82 1z8mA27 ILE 31 HA 0.10 0.04 0.39 -0.75 4.18 3.96 1z8mA27 ILE 31 HB 0.10 0.19 0.05 -0.04 1.89 2.19 1z8mA27 ILE 31 HG12 -0.02 -0.02 -0.02 -0.04 1.49 1.39 1z8mA27 ILE 31 HG13 0.11 -0.00 0.02 -0.04 1.21 1.30 1z8mA27 ILE 31 HG23 0.02 0.00 -0.15 -0.04 0.93 0.75 1z8mA27 ILE 31 HD13 0.24 0.03 0.03 -0.04 0.88 1.14 1z8mA27 LEU 32 H 0.06 0.17 -0.68 -0.55 8.37 7.37 1z8mA27 LEU 32 HA 0.03 0.08 0.39 -0.75 4.35 4.10 1z8mA27 LEU 32 HB2 0.03 -0.00 0.09 -0.04 1.64 1.72 1z8mA27 LEU 32 HB3 0.05 0.14 0.10 -0.04 1.64 1.89 1z8mA27 LEU 32 HG 0.02 -0.05 -0.23 -0.04 1.64 1.34 1z8mA27 LEU 32 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1z8mA27 LEU 32 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1z8mA27 THR 33 H 0.06 0.25 -0.25 -0.55 8.28 7.80 1z8mA27 THR 33 HA 0.03 -0.01 0.41 -0.75 4.39 4.06 1z8mA27 THR 33 HB 0.10 0.07 0.08 -0.04 4.32 4.53 1z8mA27 THR 33 HG23 0.07 0.05 0.02 -0.04 1.22 1.33 1z8mA27 LEU 34 H 0.04 0.16 -0.60 -0.55 8.37 7.42 1z8mA27 LEU 34 HA -0.03 0.23 0.63 -0.75 4.35 4.42 1z8mA27 LEU 34 HB2 0.01 0.02 0.02 -0.04 1.64 1.65 1z8mA27 LEU 34 HB3 -0.05 -0.04 -0.02 -0.04 1.64 1.49 1z8mA27 LEU 34 HG 0.06 0.24 -0.01 -0.04 1.64 1.88 1z8mA27 LEU 34 HD13 0.06 -0.05 -0.09 -0.04 0.93 0.80 1z8mA27 LEU 34 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.70 1z8mA27 ARG 35 H 0.01 0.41 -0.13 -0.55 8.46 8.20 1z8mA27 ARG 35 HA -0.02 0.12 0.62 -0.75 4.34 4.31 1z8mA27 ARG 35 HB2 0.01 0.07 0.14 -0.04 1.90 2.07 1z8mA27 ARG 35 HB3 -0.01 -0.07 0.18 -0.04 1.80 1.87 1z8mA27 ARG 35 HG2 -0.01 -0.03 -0.10 -0.04 1.67 1.48 1z8mA27 ARG 35 HG3 0.01 0.14 0.08 -0.04 1.67 1.86 1z8mA27 ARG 35 HD2 -0.02 -0.07 -0.02 -0.04 3.22 3.07 1z8mA27 ARG 35 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.18 1z8mA27 LYS 36 H -0.01 0.05 -0.78 -0.55 8.42 7.13 1z8mA27 LYS 36 HA -0.01 0.17 0.96 -0.75 4.32 4.69 1z8mA27 LYS 36 HB2 0.00 0.13 0.13 -0.04 1.87 2.09 1z8mA27 LYS 36 HB3 0.00 -0.08 -0.03 -0.04 1.79 1.63 1z8mA27 LYS 36 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 1z8mA27 LYS 36 HG3 0.01 0.08 -0.08 -0.04 1.46 1.43 1z8mA27 LYS 36 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.58 1z8mA27 LYS 36 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1z8mA27 LYS 36 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 1z8mA27 LYS 36 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1z8mA27 LYS 37 H -0.02 0.19 0.03 -0.55 8.42 8.08 1z8mA27 LYS 37 HA -0.03 0.06 0.23 -0.75 4.32 3.83 1z8mA27 LYS 37 HB2 -0.02 -0.05 0.08 -0.04 1.87 1.83 1z8mA27 LYS 37 HB3 -0.02 0.20 0.46 -0.04 1.79 2.38 1z8mA27 LYS 37 HG2 -0.01 0.11 -0.57 -0.04 1.46 0.96 1z8mA27 LYS 37 HG3 -0.01 -0.06 -0.28 -0.04 1.46 1.06 1z8mA27 LYS 37 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.52 1z8mA27 LYS 37 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1z8mA27 LYS 37 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.84 1z8mA27 LYS 37 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.85 1z8mA27 GLU 38 H -0.01 -0.06 0.15 -0.55 8.60 8.13 1z8mA27 GLU 38 HA -0.03 0.05 0.50 -0.75 4.29 4.06 1z8mA27 GLU 38 HB2 0.00 -0.10 0.20 -0.04 2.09 2.15 1z8mA27 GLU 38 HB3 0.00 0.04 0.18 -0.04 1.99 2.17 1z8mA27 GLU 38 HG2 0.02 -0.04 0.05 -0.04 2.34 2.32 1z8mA27 GLU 38 HG3 -0.02 0.07 0.09 -0.04 2.34 2.44 1z8mA27 PRO 39 HA -0.13 0.12 0.42 -0.51 4.44 4.33 1z8mA27 PRO 39 HB2 -0.14 0.00 0.03 -0.04 2.28 2.13 1z8mA27 PRO 39 HB3 -0.10 0.12 0.12 -0.04 2.02 2.13 1z8mA27 PRO 39 HG2 -0.10 -0.07 -0.08 -0.04 2.03 1.75 1z8mA27 PRO 39 HG3 -0.07 0.05 0.07 -0.04 2.03 2.04 1z8mA27 PRO 39 HD2 -0.05 -0.03 0.22 -0.04 3.68 3.77 1z8mA27 PRO 39 HD3 -0.05 0.30 0.31 -0.04 3.65 4.17 1z8mA27 LEU 40 H -0.23 0.18 0.08 -0.55 8.37 7.85 1z8mA27 LEU 40 HA -0.88 0.09 0.73 -0.75 4.35 3.53 1z8mA27 LEU 40 HB2 -0.22 0.01 0.14 -0.04 1.64 1.53 1z8mA27 LEU 40 HB3 -0.40 0.01 -0.01 -0.04 1.64 1.20 1z8mA27 LEU 40 HG -0.24 0.01 -0.04 -0.04 1.64 1.33 1z8mA27 LEU 40 HD13 -0.14 -0.01 -0.08 -0.04 0.93 0.66 1z8mA27 LEU 40 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.72 1z8mA27 ASP 41 H -1.04 0.18 0.12 -0.55 8.40 7.11 1z8mA27 ASP 41 HA -0.15 0.13 0.34 -0.75 4.63 4.20 1z8mA27 ASP 41 HB2 0.06 0.02 0.11 -0.04 2.71 2.86 1z8mA27 ASP 41 HB3 0.08 -0.15 0.08 -0.04 2.70 2.67 1z8mA27 PRO 42 HA 0.01 0.15 0.45 -0.51 4.44 4.55 1z8mA27 PRO 42 HB2 0.03 0.04 -0.00 -0.04 2.28 2.30 1z8mA27 PRO 42 HB3 0.00 0.08 0.13 -0.04 2.02 2.19 1z8mA27 PRO 42 HG2 0.04 -0.02 0.11 -0.04 2.03 2.12 1z8mA27 PRO 42 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 1z8mA27 PRO 42 HD2 0.01 0.07 0.24 -0.04 3.68 3.96 1z8mA27 PRO 42 HD3 -0.03 0.22 0.20 -0.04 3.65 3.99 1z8mA27 GLN 43 H 0.12 0.14 -0.13 -0.55 8.47 8.06 1z8mA27 GLN 43 HA 0.10 0.08 0.34 -0.75 4.36 4.13 1z8mA27 GLN 43 HB2 0.20 0.01 -0.04 -0.04 2.15 2.28 1z8mA27 GLN 43 HB3 0.09 0.05 0.04 -0.04 2.02 2.15 1z8mA27 GLN 43 HG2 0.07 -0.05 0.04 -0.04 2.40 2.42 1z8mA27 GLN 43 HG3 0.09 0.01 0.03 -0.04 2.39 2.48 1z8mA27 GLN 43 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.96 1z8mA27 GLN 43 HE22 0.03 0.00 0.00 -0.04 7.69 7.69 1z8mA27 PHE 44 H 0.47 0.17 -0.83 -0.55 8.34 7.60 1z8mA27 PHE 44 HA 0.07 0.11 0.25 -0.75 4.62 4.29 1z8mA27 PHE 44 HB2 0.07 0.31 -0.08 -0.04 3.15 3.40 1z8mA27 PHE 44 HB3 0.11 -0.14 -0.18 -0.04 3.06 2.81 1z8mA27 PHE 44 HD2 0.07 -0.14 -0.18 -0.04 7.28 6.99 1z8mA27 PHE 44 HE2 0.04 -0.03 0.01 -0.04 7.38 7.36 1z8mA27 PHE 44 HZ 0.03 0.05 0.06 -0.04 7.32 7.41 1z8mA27 GLN 45 H 0.17 0.42 -0.55 -0.55 8.47 7.96 1z8mA27 GLN 45 HA 0.12 0.03 0.26 -0.75 4.36 4.02 1z8mA27 GLN 45 HB2 0.04 0.20 0.16 -0.04 2.15 2.51 1z8mA27 GLN 45 HB3 0.26 -0.09 0.11 -0.04 2.02 2.26 1z8mA27 GLN 45 HG2 0.09 0.19 -0.18 -0.04 2.40 2.45 1z8mA27 GLN 45 HG3 0.01 -0.02 -0.09 -0.04 2.39 2.25 1z8mA27 GLN 45 HE21 0.08 0.04 0.00 -0.04 6.97 7.04 1z8mA27 GLN 45 HE22 0.08 -0.06 -0.01 -0.04 7.69 7.65 1z8mA27 ASP 46 H -0.03 0.14 -0.00 -0.55 8.40 7.96 1z8mA27 ASP 46 HA 0.13 0.18 0.73 -0.75 4.63 4.92 1z8mA27 ASP 46 HB2 0.02 0.13 0.07 -0.04 2.71 2.89 1z8mA27 ASP 46 HB3 0.16 -0.07 0.03 -0.04 2.70 2.78 1z8mA27 HIS 47 H 0.20 0.20 0.14 -0.55 8.41 8.41 1z8mA27 HIS 47 HA 0.03 0.22 0.90 -0.75 4.63 5.03 1z8mA27 HIS 47 HB2 0.07 -0.00 -0.08 -0.04 3.26 3.21 1z8mA27 HIS 47 HB3 0.05 -0.03 0.08 -0.04 3.20 3.25 1z8mA27 HIS 47 HD2 0.03 -0.01 -0.04 -0.04 6.97 6.91 1z8mA27 HIS 47 HE1 0.03 -0.01 -0.12 -0.04 7.75 7.61 1z8mA27 ALA 48 H 0.14 0.14 0.16 -0.55 8.40 8.29 1z8mA27 ALA 48 HA 0.06 0.13 1.11 -0.75 4.34 4.88 1z8mA27 ALA 48 HB3 0.05 0.05 0.23 -0.04 1.41 1.70 1z8mA27 LEU 49 H 0.10 0.09 0.11 -0.55 8.37 8.11 1z8mA27 LEU 49 HA 0.11 -0.03 0.34 -0.75 4.35 4.01 1z8mA27 LEU 49 HB2 0.25 0.09 -0.03 -0.04 1.64 1.91 1z8mA27 LEU 49 HB3 0.15 0.01 0.06 -0.04 1.64 1.82 1z8mA27 LEU 49 HG 0.02 -0.04 0.00 -0.04 1.64 1.59 1z8mA27 LEU 49 HD13 -0.22 -0.01 -0.10 -0.04 0.93 0.56 1z8mA27 LEU 49 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.72 1z8mA27 LYS 50 H 0.11 0.08 0.12 -0.55 8.42 8.18 1z8mA27 LYS 50 HA 0.08 0.19 0.72 -0.75 4.32 4.56 1z8mA27 LYS 50 HB2 0.04 -0.09 0.07 -0.04 1.87 1.85 1z8mA27 LYS 50 HB3 0.06 0.08 0.01 -0.04 1.79 1.90 1z8mA27 LYS 50 HG2 0.07 0.02 0.03 -0.04 1.46 1.54 1z8mA27 LYS 50 HG3 0.07 0.01 0.01 -0.04 1.46 1.51 1z8mA27 LYS 50 HD2 0.05 0.01 -0.06 -0.04 1.69 1.64 1z8mA27 LYS 50 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.59 1z8mA27 LYS 50 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 1z8mA27 LYS 50 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.96 1z8mA27 GLY 51 H 0.02 0.12 0.05 -0.55 8.43 8.07 1z8mA27 GLY 51 HA2 -0.05 -0.03 0.40 -0.51 4.01 3.83 1z8mA27 GLY 51 HA3 -0.04 0.14 0.36 -0.51 4.01 3.96 1z8mA27 LYS 52 H -0.11 0.12 0.05 -0.55 8.42 7.93 1z8mA27 LYS 52 HA -0.25 0.02 0.37 -0.75 4.32 3.71 1z8mA27 LYS 52 HB2 -0.52 0.12 -0.44 -0.04 1.87 0.99 1z8mA27 LYS 52 HB3 -1.34 0.06 -0.00 -0.04 1.79 0.46 1z8mA27 LYS 52 HG2 -0.46 0.04 -0.03 -0.04 1.46 0.96 1z8mA27 LYS 52 HG3 -0.42 -0.01 0.03 -0.04 1.46 1.02 1z8mA27 LYS 52 HD2 -0.18 -0.02 0.03 -0.04 1.69 1.48 1z8mA27 LYS 52 HD3 -0.21 -0.07 -0.11 -0.04 1.68 1.25 1z8mA27 LYS 52 HE2 -0.16 0.03 -0.04 -0.04 2.99 2.79 1z8mA27 LYS 52 HE3 -0.17 0.01 -0.02 -0.04 2.99 2.77 1z8mA27 TRP 53 H -0.14 0.99 -0.85 -0.55 7.97 7.43 1z8mA27 TRP 53 HA 0.23 0.13 0.50 -0.75 4.62 4.72 1z8mA27 TRP 53 HB2 0.00 0.08 -0.17 -0.04 3.23 3.10 1z8mA27 TRP 53 HB3 0.03 -0.07 -0.03 -0.04 3.23 3.11 1z8mA27 TRP 53 HD1 -0.09 0.07 0.00 -0.04 7.22 7.16 1z8mA27 TRP 53 HE1 -0.10 0.04 -0.03 -0.04 10.20 10.08 1z8mA27 TRP 53 HE3 -0.23 0.04 -0.16 -0.04 7.59 7.20 1z8mA27 TRP 53 HZ2 -0.09 0.01 -0.07 -0.04 7.44 7.25 1z8mA27 TRP 53 HZ3 -0.38 -0.02 -0.11 -0.04 7.13 6.58 1z8mA27 TRP 53 HH2 -0.13 -0.03 -0.08 -0.04 7.19 6.91 1z8mA27 LYS 54 H 0.14 -0.01 -0.93 -0.55 8.42 7.06 1z8mA27 LYS 54 HA 0.11 0.46 0.47 -0.75 4.32 4.60 1z8mA27 LYS 54 HB2 0.03 -0.14 -0.03 -0.04 1.87 1.69 1z8mA27 LYS 54 HB3 0.02 0.04 -0.07 -0.04 1.79 1.74 1z8mA27 LYS 54 HG2 0.05 0.17 0.07 -0.04 1.46 1.71 1z8mA27 LYS 54 HG3 0.03 -0.24 0.04 -0.04 1.46 1.24 1z8mA27 LYS 54 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 1z8mA27 LYS 54 HD3 0.01 0.04 -0.05 -0.04 1.68 1.64 1z8mA27 LYS 54 HE2 0.02 0.07 0.01 -0.04 2.99 3.05 1z8mA27 LYS 54 HE3 0.01 -0.05 0.01 -0.04 2.99 2.93 1z8mA27 PRO 55 HA -0.15 0.11 0.42 -0.51 4.44 4.31 1z8mA27 PRO 55 HB2 -0.52 0.01 0.19 -0.04 2.28 1.92 1z8mA27 PRO 55 HB3 -0.17 -0.01 0.07 -0.04 2.02 1.88 1z8mA27 PRO 55 HG2 -0.25 0.06 -0.05 -0.04 2.03 1.74 1z8mA27 PRO 55 HG3 -0.06 -0.00 0.02 -0.04 2.03 1.95 1z8mA27 PRO 55 HD2 0.24 0.15 -0.19 -0.04 3.68 3.84 1z8mA27 PRO 55 HD3 0.03 0.01 0.02 -0.04 3.65 3.66 1z8mA27 PHE 56 H 0.09 0.68 -0.69 -0.55 8.34 7.86 1z8mA27 PHE 56 HA 0.00 0.06 0.50 -0.75 4.62 4.43 1z8mA27 PHE 56 HB2 0.13 0.06 -0.25 -0.04 3.15 3.04 1z8mA27 PHE 56 HB3 -0.03 -0.08 0.02 -0.04 3.06 2.93 1z8mA27 PHE 56 HD2 0.18 -0.07 -0.23 -0.04 7.28 7.12 1z8mA27 PHE 56 HE2 0.13 -0.03 -0.06 -0.04 7.38 7.38 1z8mA27 PHE 56 HZ 0.12 -0.06 -0.04 -0.04 7.32 7.29 1z8mA27 ARG 57 H 0.06 0.21 0.20 -0.55 8.46 8.38 1z8mA27 ARG 57 HA -0.02 0.16 1.00 -0.75 4.34 4.72 1z8mA27 ARG 57 HB2 -0.11 -0.05 -0.17 -0.04 1.90 1.53 1z8mA27 ARG 57 HB3 -0.40 0.17 0.11 -0.04 1.80 1.64 1z8mA27 ARG 57 HG2 -0.30 0.23 -0.12 -0.04 1.67 1.43 1z8mA27 ARG 57 HG3 -0.09 -0.05 -0.33 -0.04 1.67 1.15 1z8mA27 ARG 57 HD2 -0.27 -0.04 -0.14 -0.04 3.22 2.73 1z8mA27 ARG 57 HD3 -0.12 0.00 -0.14 -0.04 3.22 2.93 1z8mA27 GLU 58 H -0.04 0.80 0.41 -0.55 8.60 9.22 1z8mA27 GLU 58 HA -0.15 0.14 0.92 -0.75 4.29 4.44 1z8mA27 GLU 58 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.03 1z8mA27 GLU 58 HB3 0.04 0.03 0.01 -0.04 1.99 2.02 1z8mA27 GLU 58 HG2 -0.19 -0.05 -0.13 -0.04 2.34 1.93 1z8mA27 GLU 58 HG3 -0.25 -0.01 -0.11 -0.04 2.34 1.94 1z8mA27 CYS 59 H -0.07 0.07 0.09 -0.55 8.50 8.05 1z8mA27 CYS 59 HA 0.27 0.13 0.43 -0.75 4.58 4.66 1z8mA27 CYS 59 HB2 0.29 0.11 -0.39 -0.04 2.97 2.94 1z8mA27 CYS 59 HB3 0.29 -0.17 0.02 -0.04 2.97 3.06 1z8mA27 HIS 60 H 0.45 0.46 0.04 -0.55 8.41 8.81 1z8mA27 HIS 60 HA 0.07 0.20 1.01 -0.75 4.63 5.16 1z8mA27 HIS 60 HB2 0.01 0.11 0.28 -0.04 3.26 3.62 1z8mA27 HIS 60 HB3 0.02 0.12 0.21 -0.04 3.20 3.51 1z8mA27 HIS 60 HD2 0.13 0.08 0.04 -0.04 6.97 7.17 1z8mA27 HIS 60 HE1 0.27 -0.04 -0.06 -0.04 7.75 7.87 1z8mA27 ILE 61 H 0.12 0.16 -0.07 -0.55 8.25 7.92 1z8mA27 ILE 61 HA -0.32 0.09 0.35 -0.75 4.18 3.54 1z8mA27 ILE 61 HB 0.12 -0.10 0.02 -0.04 1.89 1.89 1z8mA27 ILE 61 HG12 0.26 0.07 -0.02 -0.04 1.49 1.76 1z8mA27 ILE 61 HG13 0.47 0.02 -0.07 -0.04 1.21 1.58 1z8mA27 ILE 61 HG23 0.17 0.01 0.01 -0.04 0.93 1.08 1z8mA27 ILE 61 HD13 0.18 0.01 -0.03 -0.04 0.88 1.00 1z8mA27 LYS 62 H 0.02 0.08 -0.27 -0.55 8.42 7.70 1z8mA27 LYS 62 HA -0.07 0.29 0.74 -0.75 4.32 4.53 1z8mA27 LYS 62 HB2 0.05 -0.15 -0.09 -0.04 1.87 1.65 1z8mA27 LYS 62 HB3 0.02 0.05 0.08 -0.04 1.79 1.90 1z8mA27 LYS 62 HG2 0.00 0.28 -0.27 -0.04 1.46 1.43 1z8mA27 LYS 62 HG3 0.05 -0.13 -0.38 -0.04 1.46 0.97 1z8mA27 LYS 62 HD2 0.05 -0.04 -0.18 -0.04 1.69 1.49 1z8mA27 LYS 62 HD3 0.05 -0.06 -0.10 -0.04 1.68 1.53 1z8mA27 LYS 62 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1z8mA27 LYS 62 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1z8mA27 PRO 63 HA 0.03 0.17 0.43 -0.51 4.44 4.57 1z8mA27 PRO 63 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 1z8mA27 PRO 63 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1z8mA27 PRO 63 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 1z8mA27 PRO 63 HG3 -0.02 0.09 0.07 -0.04 2.03 2.13 1z8mA27 PRO 63 HD2 0.01 0.06 0.14 -0.04 3.68 3.85 1z8mA27 PRO 63 HD3 -0.02 0.20 0.22 -0.04 3.65 4.01 1z8mA27 ASP 64 H 0.06 -0.02 -0.72 -0.55 8.40 7.18 1z8mA27 ASP 64 HA 0.13 0.17 0.70 -0.75 4.63 4.88 1z8mA27 ASP 64 HB2 0.06 -0.03 -0.01 -0.04 2.71 2.69 1z8mA27 ASP 64 HB3 0.10 -0.04 0.20 -0.04 2.70 2.92 1z8mA27 VAL 65 H 0.10 0.47 -0.03 -0.55 8.24 8.23 1z8mA27 VAL 65 HA 0.10 0.24 0.92 -0.75 4.13 4.64 1z8mA27 VAL 65 HB 0.09 -0.15 0.03 -0.04 2.12 2.04 1z8mA27 VAL 65 HG13 0.11 0.01 0.02 -0.04 0.97 1.07 1z8mA27 VAL 65 HG23 0.16 -0.03 -0.31 -0.04 0.95 0.73 1z8mA27 LEU 66 H -0.01 0.42 0.21 -0.55 8.37 8.44 1z8mA27 LEU 66 HA -0.18 0.33 0.84 -0.75 4.35 4.58 1z8mA27 LEU 66 HB2 -0.18 -0.12 -0.03 -0.04 1.64 1.26 1z8mA27 LEU 66 HB3 -0.37 0.04 -0.06 -0.04 1.64 1.21 1z8mA27 LEU 66 HG -0.02 -0.15 -0.70 -0.04 1.64 0.73 1z8mA27 LEU 66 HD13 0.01 -0.03 -0.44 -0.04 0.93 0.42 1z8mA27 LEU 66 HD23 -0.14 0.03 -0.19 -0.04 0.89 0.55 1z8mA27 LEU 67 H 0.03 0.80 0.40 -0.55 8.37 9.04 1z8mA27 LEU 67 HA 0.07 0.11 1.07 -0.75 4.35 4.85 1z8mA27 LEU 67 HB2 0.17 -0.08 0.07 -0.04 1.64 1.76 1z8mA27 LEU 67 HB3 0.17 0.03 0.15 -0.04 1.64 1.94 1z8mA27 LEU 67 HG 0.21 0.02 -0.31 -0.04 1.64 1.52 1z8mA27 LEU 67 HD13 0.16 0.04 0.02 -0.04 0.93 1.12 1z8mA27 LEU 67 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 1z8mA27 VAL 68 H 0.02 0.83 0.51 -0.55 8.24 9.05 1z8mA27 VAL 68 HA -0.13 0.35 1.15 -0.75 4.13 4.75 1z8mA27 VAL 68 HB -0.22 -0.24 0.21 -0.04 2.12 1.84 1z8mA27 VAL 68 HG13 -0.23 0.02 -0.01 -0.04 0.97 0.70 1z8mA27 VAL 68 HG23 -0.34 -0.02 -0.16 -0.04 0.95 0.38 1z8mA27 TYR 69 H -0.32 0.71 0.35 -0.55 8.29 8.49 1z8mA27 TYR 69 HA -0.01 -0.05 0.69 -0.75 4.56 4.44 1z8mA27 TYR 69 HB2 -0.05 0.19 -0.02 -0.04 3.06 3.15 1z8mA27 TYR 69 HB3 -0.07 -0.10 -0.20 -0.04 2.98 2.57 1z8mA27 TYR 69 HD2 -0.01 0.12 -0.36 -0.04 7.15 6.86 1z8mA27 TYR 69 HE2 0.00 -0.02 -0.16 -0.04 6.85 6.63 1z8mA27 LEU 70 H 0.19 0.83 0.31 -0.55 8.37 9.15 1z8mA27 LEU 70 HA 0.06 0.19 0.87 -0.75 4.35 4.71 1z8mA27 LEU 70 HB2 0.14 -0.01 0.02 -0.04 1.64 1.74 1z8mA27 LEU 70 HB3 0.07 -0.04 -0.06 -0.04 1.64 1.57 1z8mA27 LEU 70 HG -0.00 -0.06 0.10 -0.04 1.64 1.64 1z8mA27 LEU 70 HD13 0.02 0.01 -0.03 -0.04 0.93 0.90 1z8mA27 LEU 70 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1z8mA27 VAL 71 H 0.04 0.19 0.12 -0.55 8.24 8.05 1z8mA27 VAL 71 HA 0.08 0.17 1.05 -0.75 4.13 4.68 1z8mA27 VAL 71 HB 0.03 -0.04 0.08 -0.04 2.12 2.15 1z8mA27 VAL 71 HG13 0.03 0.02 -0.06 -0.04 0.97 0.92 1z8mA27 VAL 71 HG23 0.10 0.03 -0.19 -0.04 0.95 0.84 1z8mA27 LYS 72 H 0.02 0.62 0.36 -0.55 8.42 8.87 1z8mA27 LYS 72 HA 0.01 0.14 0.81 -0.75 4.32 4.53 1z8mA27 LYS 72 HB2 0.01 0.05 -0.27 -0.04 1.87 1.62 1z8mA27 LYS 72 HB3 -0.00 -0.24 -0.04 -0.04 1.79 1.46 1z8mA27 LYS 72 HG2 0.00 0.01 -0.11 -0.04 1.46 1.32 1z8mA27 LYS 72 HG3 0.00 -0.07 0.05 -0.04 1.46 1.41 1z8mA27 LYS 72 HD2 0.01 0.09 -0.14 -0.04 1.69 1.62 1z8mA27 LYS 72 HD3 0.02 -0.04 -0.27 -0.04 1.68 1.35 1z8mA27 LYS 72 HE2 0.02 0.01 -0.10 -0.04 2.99 2.87 1z8mA27 LYS 72 HE3 0.01 -0.01 -0.11 -0.04 2.99 2.84 1z8mA27 ASP 73 H -0.00 0.12 0.14 -0.55 8.40 8.11 1z8mA27 ASP 73 HA -0.00 0.10 0.36 -0.75 4.63 4.33 1z8mA27 ASP 73 HB2 -0.00 -0.08 0.15 -0.04 2.71 2.74 1z8mA27 ASP 73 HB3 -0.00 0.06 -0.01 -0.04 2.70 2.70 1z8mA27 ASP 74 H -0.00 -0.01 -0.22 -0.55 8.40 7.61 1z8mA27 ASP 74 HA -0.01 0.27 0.77 -0.75 4.63 4.90 1z8mA27 ASP 74 HB2 -0.01 -0.08 -0.03 -0.04 2.71 2.55 1z8mA27 ASP 74 HB3 -0.01 -0.00 0.20 -0.04 2.70 2.84 1z8mA27 GLU 75 H -0.01 0.28 -0.22 -0.55 8.60 8.11 1z8mA27 GLU 75 HA -0.02 0.00 0.63 -0.75 4.29 4.15 1z8mA27 GLU 75 HB2 -0.01 -0.12 -0.16 -0.04 2.09 1.76 1z8mA27 GLU 75 HB3 -0.02 0.07 -0.04 -0.04 1.99 1.96 1z8mA27 GLU 75 HG2 -0.02 0.00 -0.04 -0.04 2.34 2.25 1z8mA27 GLU 75 HG3 -0.02 0.18 0.21 -0.04 2.34 2.67 1z8mA27 LEU 76 H -0.04 0.46 0.07 -0.55 8.37 8.31 1z8mA27 LEU 76 HA 0.01 0.03 0.96 -0.75 4.35 4.59 1z8mA27 LEU 76 HB2 -0.07 -0.08 -0.11 -0.04 1.64 1.35 1z8mA27 LEU 76 HB3 -0.11 0.19 0.10 -0.04 1.64 1.77 1z8mA27 LEU 76 HG 0.04 0.25 0.18 -0.04 1.64 2.07 1z8mA27 LEU 76 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 1z8mA27 LEU 76 HD23 -0.49 -0.05 -0.20 -0.04 0.89 0.11 1z8mA27 ILE 77 H 0.05 0.42 0.08 -0.55 8.25 8.25 1z8mA27 ILE 77 HA -0.04 0.01 0.96 -0.75 4.18 4.35 1z8mA27 ILE 77 HB 0.01 0.04 -0.07 -0.04 1.89 1.82 1z8mA27 ILE 77 HG12 0.04 0.01 -0.14 -0.04 1.49 1.37 1z8mA27 ILE 77 HG13 0.07 -0.05 0.03 -0.04 1.21 1.23 1z8mA27 ILE 77 HG23 0.00 -0.01 -0.42 -0.04 0.93 0.46 1z8mA27 ILE 77 HD13 0.09 -0.01 -0.18 -0.04 0.88 0.73 1z8mA27 LEU 78 H -0.10 0.24 -0.01 -0.55 8.37 7.96 1z8mA27 LEU 78 HA -0.00 0.11 0.59 -0.75 4.35 4.30 1z8mA27 LEU 78 HB2 -0.35 -0.02 0.19 -0.04 1.64 1.43 1z8mA27 LEU 78 HB3 -0.59 -0.04 0.06 -0.04 1.64 1.04 1z8mA27 LEU 78 HG -0.24 0.05 0.12 -0.04 1.64 1.52 1z8mA27 LEU 78 HD13 -0.62 -0.00 0.01 -0.04 0.93 0.28 1z8mA27 LEU 78 HD23 -0.21 0.00 -0.08 -0.04 0.89 0.56 1z8mA27 LEU 79 H -0.01 0.67 0.44 -0.55 8.37 8.93 1z8mA27 LEU 79 HA 0.02 0.09 0.93 -0.75 4.35 4.65 1z8mA27 LEU 79 HB2 0.01 0.05 -0.51 -0.04 1.64 1.14 1z8mA27 LEU 79 HB3 -0.15 -0.04 -0.01 -0.04 1.64 1.40 1z8mA27 LEU 79 HG -0.07 0.04 -0.13 -0.04 1.64 1.43 1z8mA27 LEU 79 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 1z8mA27 LEU 79 HD23 0.22 0.02 -0.23 -0.04 0.89 0.87 1z8mA27 ARG 80 H -0.01 0.38 0.32 -0.55 8.46 8.60 1z8mA27 ARG 80 HA 0.29 0.06 0.57 -0.75 4.34 4.50 1z8mA27 ARG 80 HB2 -0.13 0.09 0.03 -0.04 1.90 1.86 1z8mA27 ARG 80 HB3 -0.07 0.03 -0.25 -0.04 1.80 1.48 1z8mA27 ARG 80 HG2 -0.31 -0.06 -0.03 -0.04 1.67 1.23 1z8mA27 ARG 80 HG3 -0.44 0.07 -0.14 -0.04 1.67 1.12 1z8mA27 ARG 80 HD2 -0.22 -0.18 -0.44 -0.04 3.22 2.33 1z8mA27 ARG 80 HD3 -0.63 0.05 -0.14 -0.04 3.22 2.47 1z8mA27 LEU 81 H -0.10 0.20 0.22 -0.55 8.37 8.15 1z8mA27 LEU 81 HA 0.02 0.18 1.15 -0.75 4.35 4.94 1z8mA27 LEU 81 HB2 -0.21 -0.04 0.01 -0.04 1.64 1.35 1z8mA27 LEU 81 HB3 -0.25 0.05 0.00 -0.04 1.64 1.41 1z8mA27 LEU 81 HG -0.00 -0.04 -0.02 -0.04 1.64 1.54 1z8mA27 LEU 81 HD13 -0.18 0.02 -0.09 -0.04 0.93 0.63 1z8mA27 LEU 81 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 1z8mA27 GLY 82 H -0.11 0.67 0.40 -0.55 8.43 8.84 1z8mA27 GLY 82 HA2 -0.20 0.20 0.86 -0.51 4.01 4.37 1z8mA27 GLY 82 HA3 -0.18 0.02 0.38 -0.51 4.01 3.72 1z8mA27 SER 83 H -0.09 0.04 0.27 -0.55 8.46 8.13 1z8mA27 SER 83 HA 0.04 0.23 0.68 -0.75 4.49 4.68 1z8mA27 SER 83 HB2 -0.07 0.08 -0.11 -0.04 3.95 3.81 1z8mA27 SER 83 HB3 0.07 -0.20 0.09 -0.04 3.93 3.86 1z8mA27 HIS 84 H 0.21 0.25 0.10 -0.55 8.41 8.43 1z8mA27 HIS 84 HA 0.30 0.11 0.41 -0.75 4.63 4.69 1z8mA27 HIS 84 HB2 0.09 0.04 0.11 -0.04 3.26 3.47 1z8mA27 HIS 84 HB3 0.07 0.03 0.03 -0.04 3.20 3.29 1z8mA27 HIS 84 HD2 -0.01 0.07 0.03 -0.04 6.97 7.02 1z8mA27 HIS 84 HE1 -0.09 -0.00 0.02 -0.04 7.75 7.63 1z8mA27 SER 85 H 0.16 -0.06 -0.18 -0.55 8.46 7.84 1z8mA27 SER 85 HA 0.14 0.23 0.63 -0.75 4.49 4.74 1z8mA27 SER 85 HB2 0.08 -0.10 0.07 -0.04 3.95 3.95 1z8mA27 SER 85 HB3 0.05 0.08 -0.04 -0.04 3.93 3.97 1z8mA27 GLU 86 H 0.06 -0.23 -0.29 -0.55 8.60 7.59 1z8mA27 GLU 86 HA 0.01 0.19 0.55 -0.75 4.29 4.28 1z8mA27 GLU 86 HB2 -0.06 -0.23 0.22 -0.04 2.09 1.98 1z8mA27 GLU 86 HB3 -0.08 0.03 0.15 -0.04 1.99 2.05 1z8mA27 GLU 86 HG2 -0.04 0.09 0.04 -0.04 2.34 2.38 1z8mA27 GLU 86 HG3 -0.07 0.00 0.01 -0.04 2.34 2.25 1z8mA27 LEU 87 H -0.07 -0.03 0.15 -0.55 8.37 7.88 1z8mA27 LEU 87 HA -0.10 0.07 0.41 -0.75 4.35 3.99 1z8mA27 LEU 87 HB2 -0.34 0.04 -0.00 -0.04 1.64 1.30 1z8mA27 LEU 87 HB3 -0.40 0.01 -0.00 -0.04 1.64 1.20 1z8mA27 LEU 87 HG -0.19 -0.26 0.16 -0.04 1.64 1.31 1z8mA27 LEU 87 HD13 -0.31 0.02 -0.08 -0.04 0.93 0.53 1z8mA27 LEU 87 HD23 -0.34 0.02 -0.09 -0.04 0.89 0.44 1z8mA27 PHE 88 H 0.08 0.10 -0.36 -0.55 8.34 7.61 1z8mA27 PHE 88 HA 0.04 0.18 0.60 -0.75 4.62 4.69 1z8mA27 PHE 88 HB2 -0.06 -0.09 0.17 -0.04 3.15 3.12 1z8mA27 PHE 88 HB3 0.06 -0.00 0.09 -0.04 3.06 3.17 1z8mA27 PHE 88 HD2 -0.10 -0.01 -0.07 -0.04 7.28 7.06 1z8mA27 PHE 88 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 1z8mA27 PHE 88 HZ 0.04 -0.00 -0.06 -0.04 7.32 7.25