============================================================================= 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 0.025 -5.070 -2.061 -99.200 -91.000 PHE 14 1.000 3.663 -9.024 -0.145 -99.200 -91.000 PHE 22 1.000 10.300 -2.811 -1.473 -99.200 -91.000 PHE 44 1.000 1.105 7.676 8.649 -99.200 -91.000 HIS 47 0.900 -6.950 13.593 1.314 -99.200 -91.000 TRP 53 1.040 -2.621 5.548 -10.929 -99.200 -91.000 TRP6 53 1.020 -0.761 6.710 -11.797 -99.200 -91.000 PHE 56 1.000 -7.996 2.318 -9.019 -99.200 -91.000 HIS 60 0.900 2.613 9.621 0.358 -99.200 -91.000 TYR 69 0.840 -5.301 2.624 1.291 -99.200 -91.000 HIS 84 0.900 9.456 11.386 -4.178 -99.200 -91.000 PHE 88 1.000 4.064 10.745 -6.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z8mA9 MET 1 HA -0.03 -0.15 0.20 -0.75 4.52 3.78 1z8mA9 MET 1 HB2 -0.05 -0.05 -0.07 -0.04 2.15 1.94 1z8mA9 MET 1 HB3 -0.04 -0.01 0.03 -0.04 2.03 1.98 1z8mA9 MET 1 HG2 -0.03 0.01 0.00 -0.04 2.63 2.57 1z8mA9 MET 1 HG3 -0.04 0.07 0.09 -0.04 2.56 2.64 1z8mA9 MET 1 HE3 -0.12 0.01 -0.13 -0.04 2.10 1.81 1z8mA9 LEU 2 H -0.03 0.00 0.02 -0.55 8.37 7.82 1z8mA9 LEU 2 HA -0.03 -0.05 0.34 -0.75 4.35 3.85 1z8mA9 LEU 2 HB2 -0.07 0.27 -0.30 -0.04 1.64 1.50 1z8mA9 LEU 2 HB3 -0.06 -0.14 -0.08 -0.04 1.64 1.32 1z8mA9 LEU 2 HG -0.04 -0.06 -0.13 -0.04 1.64 1.37 1z8mA9 LEU 2 HD13 -0.07 0.02 -0.18 -0.04 0.93 0.65 1z8mA9 LEU 2 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.60 1z8mA9 LYS 3 H -0.04 0.10 0.20 -0.55 8.42 8.13 1z8mA9 LYS 3 HA -0.03 0.08 0.42 -0.75 4.32 4.04 1z8mA9 LYS 3 HB2 -0.03 0.05 0.24 -0.04 1.87 2.09 1z8mA9 LYS 3 HB3 -0.03 -0.14 0.09 -0.04 1.79 1.67 1z8mA9 LYS 3 HG2 -0.03 0.02 0.15 -0.04 1.46 1.56 1z8mA9 LYS 3 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.44 1z8mA9 LYS 3 HD2 -0.04 0.26 0.01 -0.04 1.69 1.89 1z8mA9 LYS 3 HD3 -0.03 -0.02 0.06 -0.04 1.68 1.65 1z8mA9 LYS 3 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1z8mA9 LYS 3 HE3 -0.03 -0.08 -0.16 -0.04 2.99 2.68 1z8mA9 LEU 4 H -0.04 0.10 0.24 -0.55 8.37 8.12 1z8mA9 LEU 4 HA -0.06 0.23 0.95 -0.75 4.35 4.72 1z8mA9 LEU 4 HB2 -0.04 0.20 -0.03 -0.04 1.64 1.73 1z8mA9 LEU 4 HB3 -0.06 -0.07 0.05 -0.04 1.64 1.52 1z8mA9 LEU 4 HG -0.12 -0.11 0.10 -0.04 1.64 1.47 1z8mA9 LEU 4 HD13 -0.05 0.03 -0.09 -0.04 0.93 0.78 1z8mA9 LEU 4 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.63 1z8mA9 ASN 5 H -0.10 0.09 0.25 -0.55 8.53 8.23 1z8mA9 ASN 5 HA -0.07 0.20 0.83 -0.75 4.76 4.97 1z8mA9 ASN 5 HB2 -0.04 0.18 -0.10 -0.04 2.88 2.88 1z8mA9 ASN 5 HB3 -0.05 -0.12 0.05 -0.04 2.79 2.64 1z8mA9 ASN 5 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 1z8mA9 ASN 5 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 1z8mA9 LEU 6 H -0.06 0.27 0.22 -0.55 8.37 8.26 1z8mA9 LEU 6 HA -0.18 0.15 0.87 -0.75 4.35 4.44 1z8mA9 LEU 6 HB2 -0.03 0.00 0.02 -0.04 1.64 1.59 1z8mA9 LEU 6 HB3 0.02 -0.01 0.05 -0.04 1.64 1.66 1z8mA9 LEU 6 HG -0.21 0.25 -0.43 -0.04 1.64 1.21 1z8mA9 LEU 6 HD13 -0.08 0.01 -0.15 -0.04 0.93 0.67 1z8mA9 LEU 6 HD23 -0.12 -0.00 -0.07 -0.04 0.89 0.66 1z8mA9 LYS 7 H 0.04 0.20 0.23 -0.55 8.42 8.34 1z8mA9 LYS 7 HA 0.03 0.26 0.97 -0.75 4.32 4.83 1z8mA9 LYS 7 HB2 0.05 0.16 0.29 -0.04 1.87 2.32 1z8mA9 LYS 7 HB3 0.04 -0.19 0.28 -0.04 1.79 1.87 1z8mA9 LYS 7 HG2 0.00 0.09 -0.23 -0.04 1.46 1.28 1z8mA9 LYS 7 HG3 0.03 0.00 -0.03 -0.04 1.46 1.42 1z8mA9 LYS 7 HD2 0.03 -0.07 0.10 -0.04 1.69 1.71 1z8mA9 LYS 7 HD3 0.02 0.07 -0.12 -0.04 1.68 1.61 1z8mA9 LYS 7 HE2 0.07 0.01 -0.10 -0.04 2.99 2.93 1z8mA9 LYS 7 HE3 0.07 -0.01 -0.01 -0.04 2.99 2.99 1z8mA9 LYS 8 H 0.04 0.23 0.22 -0.55 8.42 8.35 1z8mA9 LYS 8 HA 0.04 0.13 0.54 -0.75 4.32 4.28 1z8mA9 LYS 8 HB2 0.03 0.02 0.20 -0.04 1.87 2.07 1z8mA9 LYS 8 HB3 0.03 0.06 -0.00 -0.04 1.79 1.83 1z8mA9 LYS 8 HG2 0.02 0.04 0.05 -0.04 1.46 1.52 1z8mA9 LYS 8 HG3 0.02 0.00 0.09 -0.04 1.46 1.53 1z8mA9 LYS 8 HD2 0.02 -0.00 0.06 -0.04 1.69 1.72 1z8mA9 LYS 8 HD3 0.02 0.04 0.03 -0.04 1.68 1.72 1z8mA9 LYS 8 HE2 0.02 0.03 0.01 -0.04 2.99 3.00 1z8mA9 LYS 8 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 1z8mA9 SER 9 H 0.04 0.10 -0.00 -0.55 8.46 8.06 1z8mA9 SER 9 HA 0.02 0.12 0.52 -0.75 4.49 4.39 1z8mA9 SER 9 HB2 0.01 -0.05 0.13 -0.04 3.95 4.00 1z8mA9 SER 9 HB3 0.03 0.31 -0.02 -0.04 3.93 4.22 1z8mA9 PHE 10 H 0.16 0.09 -0.21 -0.55 8.34 7.82 1z8mA9 PHE 10 HA -0.01 -0.02 0.58 -0.75 4.62 4.42 1z8mA9 PHE 10 HB2 -0.02 0.20 -0.51 -0.04 3.15 2.78 1z8mA9 PHE 10 HB3 -0.03 -0.02 0.01 -0.04 3.06 2.98 1z8mA9 PHE 10 HD2 -0.08 -0.05 -0.31 -0.04 7.28 6.80 1z8mA9 PHE 10 HE2 -0.18 0.04 -0.13 -0.04 7.38 7.06 1z8mA9 PHE 10 HZ 0.10 0.03 -0.07 -0.04 7.32 7.34 1z8mA9 GLN 11 H 0.12 0.38 -0.19 -0.55 8.47 8.23 1z8mA9 GLN 11 HA 0.08 0.05 0.42 -0.75 4.36 4.15 1z8mA9 GLN 11 HB2 0.04 0.09 0.21 -0.04 2.15 2.45 1z8mA9 GLN 11 HB3 0.04 -0.01 0.02 -0.04 2.02 2.02 1z8mA9 GLN 11 HG2 0.04 -0.03 0.03 -0.04 2.40 2.40 1z8mA9 GLN 11 HG3 0.07 0.17 0.04 -0.04 2.39 2.63 1z8mA9 GLN 11 HE21 0.04 0.07 -0.62 -0.04 6.97 6.42 1z8mA9 GLN 11 HE22 0.02 -0.01 -0.12 -0.04 7.69 7.53 1z8mA9 LYS 12 H -0.00 0.34 -0.33 -0.55 8.42 7.88 1z8mA9 LYS 12 HA -0.02 0.08 0.66 -0.75 4.32 4.28 1z8mA9 LYS 12 HB2 -0.02 0.01 0.07 -0.04 1.87 1.89 1z8mA9 LYS 12 HB3 -0.01 0.03 0.09 -0.04 1.79 1.87 1z8mA9 LYS 12 HG2 -0.02 0.10 0.10 -0.04 1.46 1.60 1z8mA9 LYS 12 HG3 -0.03 0.00 -0.11 -0.04 1.46 1.28 1z8mA9 LYS 12 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 1z8mA9 LYS 12 HD3 0.01 0.16 0.05 -0.04 1.68 1.86 1z8mA9 LYS 12 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 1z8mA9 LYS 12 HE3 0.00 0.06 0.10 -0.04 2.99 3.10 1z8mA9 ASP 13 H -0.11 0.17 -0.35 -0.55 8.40 7.56 1z8mA9 ASP 13 HA -0.17 0.15 0.68 -0.75 4.63 4.53 1z8mA9 ASP 13 HB2 -0.17 0.16 0.38 -0.04 2.71 3.03 1z8mA9 ASP 13 HB3 -0.27 -0.08 0.24 -0.04 2.70 2.56 1z8mA9 PHE 14 H -0.18 0.21 -0.35 -0.55 8.34 7.46 1z8mA9 PHE 14 HA -0.55 0.14 0.72 -0.75 4.62 4.17 1z8mA9 PHE 14 HB2 -0.90 0.04 0.05 -0.04 3.15 2.31 1z8mA9 PHE 14 HB3 -0.24 -0.04 0.21 -0.04 3.06 2.95 1z8mA9 PHE 14 HD2 -0.13 -0.02 -0.03 -0.04 7.28 7.06 1z8mA9 PHE 14 HE2 0.03 0.00 -0.05 -0.04 7.38 7.33 1z8mA9 PHE 14 HZ 0.03 0.02 -0.06 -0.04 7.32 7.27 1z8mA9 ASP 15 H 0.08 0.33 0.12 -0.55 8.40 8.37 1z8mA9 ASP 15 HA -0.30 0.15 0.71 -0.75 4.63 4.43 1z8mA9 ASP 15 HB2 0.20 0.02 0.12 -0.04 2.71 3.01 1z8mA9 ASP 15 HB3 0.02 0.06 0.01 -0.04 2.70 2.75 1z8mA9 LYS 16 H -0.08 0.14 -0.04 -0.55 8.42 7.89 1z8mA9 LYS 16 HA -0.05 0.09 0.54 -0.75 4.32 4.15 1z8mA9 LYS 16 HB2 -0.04 -0.13 0.32 -0.04 1.87 1.97 1z8mA9 LYS 16 HB3 -0.05 0.12 0.06 -0.04 1.79 1.88 1z8mA9 LYS 16 HG2 -0.02 0.02 0.07 -0.04 1.46 1.48 1z8mA9 LYS 16 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1z8mA9 LYS 16 HD2 -0.02 -0.02 0.07 -0.04 1.69 1.68 1z8mA9 LYS 16 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1z8mA9 LYS 16 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1z8mA9 LYS 16 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1z8mA9 LEU 17 H -0.19 0.01 -0.57 -0.55 8.37 7.07 1z8mA9 LEU 17 HA -0.09 0.14 0.44 -0.75 4.35 4.09 1z8mA9 LEU 17 HB2 -0.26 -0.08 0.04 -0.04 1.64 1.30 1z8mA9 LEU 17 HB3 -0.48 0.04 -0.16 -0.04 1.64 1.00 1z8mA9 LEU 17 HG -0.10 -0.00 0.04 -0.04 1.64 1.54 1z8mA9 LEU 17 HD13 -0.18 0.01 0.03 -0.04 0.93 0.74 1z8mA9 LEU 17 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 1z8mA9 LEU 18 H -0.25 0.15 -0.58 -0.55 8.37 7.15 1z8mA9 LEU 18 HA 0.04 -0.02 0.25 -0.75 4.35 3.86 1z8mA9 LEU 18 HB2 -0.16 0.22 0.10 -0.04 1.64 1.76 1z8mA9 LEU 18 HB3 -0.05 -0.04 -0.01 -0.04 1.64 1.49 1z8mA9 LEU 18 HG -0.11 -0.19 0.05 -0.04 1.64 1.36 1z8mA9 LEU 18 HD13 -0.66 -0.05 -0.04 -0.04 0.93 0.14 1z8mA9 LEU 18 HD23 -0.42 0.04 0.09 -0.04 0.89 0.56 1z8mA9 LEU 19 H -0.06 0.27 -0.41 -0.55 8.37 7.63 1z8mA9 LEU 19 HA 0.00 0.11 0.67 -0.75 4.35 4.37 1z8mA9 LEU 19 HB2 -0.01 -0.02 0.19 -0.04 1.64 1.76 1z8mA9 LEU 19 HB3 -0.02 -0.03 0.08 -0.04 1.64 1.63 1z8mA9 LEU 19 HG -0.04 0.19 -0.00 -0.04 1.64 1.75 1z8mA9 LEU 19 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.80 1z8mA9 LEU 19 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.83 1z8mA9 ASN 20 H 0.01 0.40 -0.85 -0.55 8.53 7.55 1z8mA9 ASN 20 HA 0.00 0.18 0.87 -0.75 4.76 5.06 1z8mA9 ASN 20 HB2 -0.02 0.13 0.14 -0.04 2.88 3.09 1z8mA9 ASN 20 HB3 0.01 -0.04 0.18 -0.04 2.79 2.90 1z8mA9 ASN 20 HD21 -0.01 0.08 -0.12 -0.04 7.03 6.94 1z8mA9 ASN 20 HD22 -0.01 -0.07 -0.00 -0.04 7.74 7.62 1z8mA9 GLY 21 H 0.03 0.14 -0.30 -0.55 8.43 7.75 1z8mA9 GLY 21 HA2 0.01 -0.01 0.26 -0.51 4.01 3.77 1z8mA9 GLY 21 HA3 0.02 0.14 0.66 -0.51 4.01 4.32 1z8mA9 PHE 22 H 0.12 0.22 0.03 -0.55 8.34 8.16 1z8mA9 PHE 22 HA -0.04 0.15 0.89 -0.75 4.62 4.87 1z8mA9 PHE 22 HB2 -0.06 0.07 -0.21 -0.04 3.15 2.91 1z8mA9 PHE 22 HB3 -0.08 0.03 -0.16 -0.04 3.06 2.81 1z8mA9 PHE 22 HD2 -0.08 -0.05 -0.46 -0.04 7.28 6.65 1z8mA9 PHE 22 HE2 -0.07 -0.06 -0.13 -0.04 7.38 7.08 1z8mA9 PHE 22 HZ -0.05 -0.04 -0.08 -0.04 7.32 7.11 1z8mA9 ASP 23 H -1.02 0.19 0.10 -0.55 8.40 7.12 1z8mA9 ASP 23 HA -0.07 0.19 0.81 -0.75 4.63 4.80 1z8mA9 ASP 23 HB2 -0.23 0.12 0.08 -0.04 2.71 2.64 1z8mA9 ASP 23 HB3 -0.38 -0.02 0.23 -0.04 2.70 2.49 1z8mA9 ASP 24 H 0.10 0.41 0.19 -0.55 8.40 8.55 1z8mA9 ASP 24 HA 0.22 0.08 0.37 -0.75 4.63 4.54 1z8mA9 ASP 24 HB2 -0.02 0.03 0.07 -0.04 2.71 2.74 1z8mA9 ASP 24 HB3 0.02 0.09 0.13 -0.04 2.70 2.90 1z8mA9 SER 25 H 0.01 0.09 -0.35 -0.55 8.46 7.67 1z8mA9 SER 25 HA 0.01 0.09 0.36 -0.75 4.49 4.20 1z8mA9 SER 25 HB2 -0.03 0.02 -0.03 -0.04 3.95 3.87 1z8mA9 SER 25 HB3 -0.01 0.06 0.06 -0.04 3.93 4.00 1z8mA9 VAL 26 H -0.01 0.46 -0.39 -0.55 8.24 7.74 1z8mA9 VAL 26 HA 0.00 0.12 0.61 -0.75 4.13 4.10 1z8mA9 VAL 26 HB -0.17 0.10 0.09 -0.04 2.12 2.11 1z8mA9 VAL 26 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 1z8mA9 VAL 26 HG23 -0.16 -0.04 0.01 -0.04 0.95 0.72 1z8mA9 LEU 27 H 0.25 0.25 -0.06 -0.55 8.37 8.27 1z8mA9 LEU 27 HA 0.18 0.02 0.36 -0.75 4.35 4.16 1z8mA9 LEU 27 HB2 -0.11 0.00 0.10 -0.04 1.64 1.59 1z8mA9 LEU 27 HB3 0.17 -0.01 0.15 -0.04 1.64 1.91 1z8mA9 LEU 27 HG -0.00 0.08 -0.07 -0.04 1.64 1.60 1z8mA9 LEU 27 HD13 -0.04 -0.03 -0.17 -0.04 0.93 0.65 1z8mA9 LEU 27 HD23 -0.37 -0.02 0.03 -0.04 0.89 0.50 1z8mA9 ASN 28 H 0.07 0.33 -0.43 -0.55 8.53 7.95 1z8mA9 ASN 28 HA 0.08 0.04 0.32 -0.75 4.76 4.44 1z8mA9 ASN 28 HB2 0.04 0.07 0.08 -0.04 2.88 3.03 1z8mA9 ASN 28 HB3 0.04 0.01 0.07 -0.04 2.79 2.87 1z8mA9 ASN 28 HD21 0.03 0.01 0.00 -0.04 7.03 7.02 1z8mA9 ASN 28 HD22 0.03 0.00 -0.03 -0.04 7.74 7.71 1z8mA9 GLU 29 H 0.05 0.25 -0.09 -0.55 8.60 8.26 1z8mA9 GLU 29 HA 0.05 0.03 0.29 -0.75 4.29 3.91 1z8mA9 GLU 29 HB2 0.04 0.10 0.10 -0.04 2.09 2.29 1z8mA9 GLU 29 HB3 0.05 0.02 0.00 -0.04 1.99 2.02 1z8mA9 GLU 29 HG2 0.03 -0.03 0.06 -0.04 2.34 2.36 1z8mA9 GLU 29 HG3 0.02 0.03 0.08 -0.04 2.34 2.44 1z8mA9 VAL 30 H 0.09 0.22 -0.86 -0.55 8.24 7.14 1z8mA9 VAL 30 HA 0.09 0.09 0.51 -0.75 4.13 4.07 1z8mA9 VAL 30 HB 0.13 0.11 0.24 -0.04 2.12 2.56 1z8mA9 VAL 30 HG13 0.12 -0.02 -0.10 -0.04 0.97 0.92 1z8mA9 VAL 30 HG23 0.11 0.01 -0.08 -0.04 0.95 0.95 1z8mA9 ILE 31 H 0.14 0.64 0.22 -0.55 8.25 8.70 1z8mA9 ILE 31 HA 0.13 -0.01 0.39 -0.75 4.18 3.93 1z8mA9 ILE 31 HB 0.23 0.12 0.14 -0.04 1.89 2.34 1z8mA9 ILE 31 HG12 0.41 -0.02 -0.00 -0.04 1.49 1.84 1z8mA9 ILE 31 HG13 0.16 0.00 0.04 -0.04 1.21 1.37 1z8mA9 ILE 31 HG23 0.14 -0.00 -0.16 -0.04 0.93 0.87 1z8mA9 ILE 31 HD13 0.39 -0.02 0.00 -0.04 0.88 1.21 1z8mA9 LEU 32 H 0.09 0.62 -0.53 -0.55 8.37 8.00 1z8mA9 LEU 32 HA 0.05 0.04 0.35 -0.75 4.35 4.04 1z8mA9 LEU 32 HB2 0.05 -0.09 -0.05 -0.04 1.64 1.51 1z8mA9 LEU 32 HB3 0.06 0.16 -0.08 -0.04 1.64 1.74 1z8mA9 LEU 32 HG 0.04 -0.03 -0.05 -0.04 1.64 1.56 1z8mA9 LEU 32 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.82 1z8mA9 LEU 32 HD23 0.04 0.06 -0.22 -0.04 0.89 0.73 1z8mA9 THR 33 H 0.06 0.55 -0.34 -0.55 8.28 8.01 1z8mA9 THR 33 HA 0.03 0.06 0.73 -0.75 4.39 4.46 1z8mA9 THR 33 HB 0.06 0.08 0.20 -0.04 4.32 4.63 1z8mA9 THR 33 HG23 0.03 -0.02 0.03 -0.04 1.22 1.21 1z8mA9 LEU 34 H 0.05 0.23 -0.03 -0.55 8.37 8.07 1z8mA9 LEU 34 HA 0.02 0.28 0.65 -0.75 4.35 4.55 1z8mA9 LEU 34 HB2 0.04 -0.04 -0.00 -0.04 1.64 1.60 1z8mA9 LEU 34 HB3 0.05 0.03 0.02 -0.04 1.64 1.70 1z8mA9 LEU 34 HG 0.07 0.10 -0.01 -0.04 1.64 1.75 1z8mA9 LEU 34 HD13 0.07 -0.04 -0.11 -0.04 0.93 0.81 1z8mA9 LEU 34 HD23 0.07 0.03 -0.11 -0.04 0.89 0.85 1z8mA9 ARG 35 H 0.04 0.43 -0.12 -0.55 8.46 8.25 1z8mA9 ARG 35 HA 0.00 0.18 0.67 -0.75 4.34 4.44 1z8mA9 ARG 35 HB2 0.04 0.13 0.09 -0.04 1.90 2.12 1z8mA9 ARG 35 HB3 0.01 -0.07 0.15 -0.04 1.80 1.85 1z8mA9 ARG 35 HG2 -0.01 0.00 -0.15 -0.04 1.67 1.47 1z8mA9 ARG 35 HG3 0.04 0.02 0.08 -0.04 1.67 1.77 1z8mA9 ARG 35 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1z8mA9 ARG 35 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.13 1z8mA9 LYS 36 H 0.01 0.08 -0.76 -0.55 8.42 7.20 1z8mA9 LYS 36 HA 0.01 0.17 0.93 -0.75 4.32 4.67 1z8mA9 LYS 36 HB2 0.02 0.22 0.11 -0.04 1.87 2.18 1z8mA9 LYS 36 HB3 0.01 -0.10 -0.00 -0.04 1.79 1.66 1z8mA9 LYS 36 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1z8mA9 LYS 36 HG3 0.02 0.16 0.03 -0.04 1.46 1.64 1z8mA9 LYS 36 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 1z8mA9 LYS 36 HD3 0.02 -0.07 0.01 -0.04 1.68 1.59 1z8mA9 LYS 36 HE2 0.02 -0.05 0.00 -0.04 2.99 2.93 1z8mA9 LYS 36 HE3 0.02 0.09 0.03 -0.04 2.99 3.10 1z8mA9 LYS 37 H 0.00 0.15 0.02 -0.55 8.42 8.04 1z8mA9 LYS 37 HA -0.01 0.14 0.22 -0.75 4.32 3.92 1z8mA9 LYS 37 HB2 -0.01 -0.08 0.06 -0.04 1.87 1.80 1z8mA9 LYS 37 HB3 -0.01 0.16 0.41 -0.04 1.79 2.31 1z8mA9 LYS 37 HG2 0.00 0.09 -0.24 -0.04 1.46 1.28 1z8mA9 LYS 37 HG3 0.00 -0.19 -0.53 -0.04 1.46 0.70 1z8mA9 LYS 37 HD2 0.00 -0.04 -0.13 -0.04 1.69 1.48 1z8mA9 LYS 37 HD3 -0.00 0.00 -0.17 -0.04 1.68 1.47 1z8mA9 LYS 37 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1z8mA9 LYS 37 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.87 1z8mA9 GLU 38 H -0.00 -0.04 0.15 -0.55 8.60 8.16 1z8mA9 GLU 38 HA -0.02 0.02 0.50 -0.75 4.29 4.04 1z8mA9 GLU 38 HB2 0.00 -0.09 0.21 -0.04 2.09 2.17 1z8mA9 GLU 38 HB3 -0.01 0.08 0.27 -0.04 1.99 2.29 1z8mA9 GLU 38 HG2 0.00 -0.07 0.06 -0.04 2.34 2.29 1z8mA9 GLU 38 HG3 -0.03 0.17 -0.00 -0.04 2.34 2.43 1z8mA9 PRO 39 HA -0.05 0.15 0.41 -0.51 4.44 4.44 1z8mA9 PRO 39 HB2 -0.07 0.01 -0.03 -0.04 2.28 2.15 1z8mA9 PRO 39 HB3 -0.04 0.05 0.12 -0.04 2.02 2.11 1z8mA9 PRO 39 HG2 -0.05 -0.06 -0.00 -0.04 2.03 1.87 1z8mA9 PRO 39 HG3 -0.03 -0.00 0.08 -0.04 2.03 2.03 1z8mA9 PRO 39 HD2 -0.03 -0.05 0.26 -0.04 3.68 3.82 1z8mA9 PRO 39 HD3 -0.03 0.39 0.37 -0.04 3.65 4.34 1z8mA9 LEU 40 H -0.09 0.15 0.12 -0.55 8.37 8.00 1z8mA9 LEU 40 HA -0.46 0.12 0.77 -0.75 4.35 4.03 1z8mA9 LEU 40 HB2 -0.06 -0.01 0.11 -0.04 1.64 1.64 1z8mA9 LEU 40 HB3 -0.25 -0.00 0.01 -0.04 1.64 1.35 1z8mA9 LEU 40 HG -0.03 0.06 -0.06 -0.04 1.64 1.57 1z8mA9 LEU 40 HD13 0.22 -0.01 -0.05 -0.04 0.93 1.05 1z8mA9 LEU 40 HD23 -0.09 -0.00 -0.09 -0.04 0.89 0.68 1z8mA9 ASP 41 H -0.76 0.15 0.14 -0.55 8.40 7.39 1z8mA9 ASP 41 HA -0.10 0.16 0.43 -0.75 4.63 4.36 1z8mA9 ASP 41 HB2 -0.00 0.00 0.08 -0.04 2.71 2.75 1z8mA9 ASP 41 HB3 0.06 -0.07 0.10 -0.04 2.70 2.74 1z8mA9 PRO 42 HA -0.03 0.16 0.45 -0.51 4.44 4.51 1z8mA9 PRO 42 HB2 0.00 0.02 0.06 -0.04 2.28 2.33 1z8mA9 PRO 42 HB3 -0.01 0.08 0.14 -0.04 2.02 2.19 1z8mA9 PRO 42 HG2 0.02 0.02 0.03 -0.04 2.03 2.06 1z8mA9 PRO 42 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 1z8mA9 PRO 42 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 1z8mA9 PRO 42 HD3 -0.02 0.21 0.21 -0.04 3.65 4.01 1z8mA9 GLN 43 H 0.15 0.09 -0.50 -0.55 8.47 7.67 1z8mA9 GLN 43 HA 0.05 0.17 0.63 -0.75 4.36 4.45 1z8mA9 GLN 43 HB2 0.18 0.02 0.00 -0.04 2.15 2.31 1z8mA9 GLN 43 HB3 0.04 0.03 0.15 -0.04 2.02 2.20 1z8mA9 GLN 43 HG2 0.06 -0.07 -0.10 -0.04 2.40 2.25 1z8mA9 GLN 43 HG3 0.07 0.02 0.01 -0.04 2.39 2.45 1z8mA9 GLN 43 HE21 0.02 0.02 0.01 -0.04 6.97 6.99 1z8mA9 GLN 43 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 1z8mA9 PHE 44 H 0.28 0.27 -0.58 -0.55 8.34 7.75 1z8mA9 PHE 44 HA -0.03 0.23 0.71 -0.75 4.62 4.79 1z8mA9 PHE 44 HB2 0.00 0.19 0.04 -0.04 3.15 3.34 1z8mA9 PHE 44 HB3 0.03 -0.12 0.11 -0.04 3.06 3.04 1z8mA9 PHE 44 HD2 0.02 -0.14 -0.27 -0.04 7.28 6.85 1z8mA9 PHE 44 HE2 0.02 0.03 0.03 -0.04 7.38 7.41 1z8mA9 PHE 44 HZ 0.01 0.00 0.03 -0.04 7.32 7.33 1z8mA9 GLN 45 H -0.00 0.16 -0.45 -0.55 8.47 7.63 1z8mA9 GLN 45 HA -0.09 0.05 0.20 -0.75 4.36 3.77 1z8mA9 GLN 45 HB2 -0.71 0.15 -0.03 -0.04 2.15 1.53 1z8mA9 GLN 45 HB3 -0.28 -0.03 0.10 -0.04 2.02 1.77 1z8mA9 GLN 45 HG2 -0.18 0.02 -0.38 -0.04 2.40 1.81 1z8mA9 GLN 45 HG3 -0.31 -0.01 -0.12 -0.04 2.39 1.91 1z8mA9 GLN 45 HE21 -0.07 0.09 -0.07 -0.04 6.97 6.87 1z8mA9 GLN 45 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.57 1z8mA9 ASP 46 H -0.03 0.03 -0.35 -0.55 8.40 7.50 1z8mA9 ASP 46 HA 0.10 0.28 0.66 -0.75 4.63 4.92 1z8mA9 ASP 46 HB2 0.15 0.07 0.08 -0.04 2.71 2.97 1z8mA9 ASP 46 HB3 0.12 -0.09 0.04 -0.04 2.70 2.72 1z8mA9 HIS 47 H 0.15 0.35 0.21 -0.55 8.41 8.57 1z8mA9 HIS 47 HA 0.10 0.16 0.79 -0.75 4.63 4.92 1z8mA9 HIS 47 HB2 0.06 0.01 -0.14 -0.04 3.26 3.15 1z8mA9 HIS 47 HB3 0.08 0.04 0.10 -0.04 3.20 3.38 1z8mA9 HIS 47 HD2 0.03 -0.03 -0.11 -0.04 6.97 6.82 1z8mA9 HIS 47 HE1 0.04 -0.03 0.03 -0.04 7.75 7.74 1z8mA9 ALA 48 H 0.19 0.09 0.18 -0.55 8.40 8.32 1z8mA9 ALA 48 HA 0.19 0.09 0.85 -0.75 4.34 4.71 1z8mA9 ALA 48 HB3 0.10 0.04 0.18 -0.04 1.41 1.69 1z8mA9 LEU 49 H 0.21 0.31 0.21 -0.55 8.37 8.56 1z8mA9 LEU 49 HA 0.17 0.07 0.52 -0.75 4.35 4.36 1z8mA9 LEU 49 HB2 0.36 0.21 0.01 -0.04 1.64 2.18 1z8mA9 LEU 49 HB3 0.24 -0.16 0.13 -0.04 1.64 1.81 1z8mA9 LEU 49 HG 0.16 0.02 -0.04 -0.04 1.64 1.73 1z8mA9 LEU 49 HD13 -0.12 -0.03 -0.10 -0.04 0.93 0.64 1z8mA9 LEU 49 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.88 1z8mA9 LYS 50 H 0.22 0.10 0.08 -0.55 8.42 8.27 1z8mA9 LYS 50 HA 0.10 0.26 0.82 -0.75 4.32 4.75 1z8mA9 LYS 50 HB2 0.11 -0.02 -0.00 -0.04 1.87 1.92 1z8mA9 LYS 50 HB3 0.06 -0.05 0.07 -0.04 1.79 1.84 1z8mA9 LYS 50 HG2 0.11 -0.02 -0.19 -0.04 1.46 1.31 1z8mA9 LYS 50 HG3 0.07 -0.00 -0.05 -0.04 1.46 1.44 1z8mA9 LYS 50 HD2 0.05 -0.05 -0.03 -0.04 1.69 1.62 1z8mA9 LYS 50 HD3 0.07 0.13 -0.09 -0.04 1.68 1.74 1z8mA9 LYS 50 HE2 0.07 0.22 -0.18 -0.04 2.99 3.05 1z8mA9 LYS 50 HE3 0.06 -0.05 -0.08 -0.04 2.99 2.89 1z8mA9 GLY 51 H 0.03 0.18 0.10 -0.55 8.43 8.19 1z8mA9 GLY 51 HA2 -0.05 0.08 0.32 -0.51 4.01 3.85 1z8mA9 GLY 51 HA3 -0.09 0.07 0.56 -0.51 4.01 4.04 1z8mA9 LYS 52 H -0.36 0.19 0.18 -0.55 8.42 7.87 1z8mA9 LYS 52 HA -0.13 0.11 0.44 -0.75 4.32 3.98 1z8mA9 LYS 52 HB2 -0.84 0.03 0.06 -0.04 1.87 1.08 1z8mA9 LYS 52 HB3 -0.28 0.02 0.09 -0.04 1.79 1.59 1z8mA9 LYS 52 HG2 -0.29 -0.06 0.09 -0.04 1.46 1.17 1z8mA9 LYS 52 HG3 -0.30 0.03 0.05 -0.04 1.46 1.20 1z8mA9 LYS 52 HD2 -0.12 0.02 0.02 -0.04 1.69 1.56 1z8mA9 LYS 52 HD3 -0.12 0.02 0.05 -0.04 1.68 1.59 1z8mA9 LYS 52 HE2 -0.13 -0.12 -0.16 -0.04 2.99 2.54 1z8mA9 LYS 52 HE3 -0.09 0.02 -0.03 -0.04 2.99 2.85 1z8mA9 TRP 53 H -0.07 0.23 -0.54 -0.55 7.97 7.04 1z8mA9 TRP 53 HA 0.38 0.13 0.58 -0.75 4.62 4.96 1z8mA9 TRP 53 HB2 0.07 0.10 -0.03 -0.04 3.23 3.32 1z8mA9 TRP 53 HB3 0.14 -0.01 0.04 -0.04 3.23 3.36 1z8mA9 TRP 53 HD1 0.03 0.02 -0.13 -0.04 7.22 7.10 1z8mA9 TRP 53 HE1 -0.05 -0.01 -0.08 -0.04 10.20 10.02 1z8mA9 TRP 53 HE3 -0.04 0.09 0.03 -0.04 7.59 7.63 1z8mA9 TRP 53 HZ2 -0.04 0.00 -0.03 -0.04 7.44 7.33 1z8mA9 TRP 53 HZ3 -0.12 0.03 0.01 -0.04 7.13 7.01 1z8mA9 TRP 53 HH2 -0.08 0.06 0.01 -0.04 7.19 7.14 1z8mA9 LYS 54 H 0.11 0.22 -0.82 -0.55 8.42 7.38 1z8mA9 LYS 54 HA 0.13 0.35 0.42 -0.75 4.32 4.46 1z8mA9 LYS 54 HB2 0.02 0.19 0.06 -0.04 1.87 2.10 1z8mA9 LYS 54 HB3 0.01 -0.03 -0.06 -0.04 1.79 1.66 1z8mA9 LYS 54 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 1z8mA9 LYS 54 HG3 0.07 0.11 0.04 -0.04 1.46 1.63 1z8mA9 LYS 54 HD2 0.02 -0.23 0.12 -0.04 1.69 1.55 1z8mA9 LYS 54 HD3 0.00 0.03 0.04 -0.04 1.68 1.70 1z8mA9 LYS 54 HE2 0.02 0.05 0.02 -0.04 2.99 3.04 1z8mA9 LYS 54 HE3 0.02 -0.09 0.07 -0.04 2.99 2.95 1z8mA9 PRO 55 HA -0.11 0.07 0.36 -0.51 4.44 4.24 1z8mA9 PRO 55 HB2 -0.76 0.00 -0.07 -0.04 2.28 1.41 1z8mA9 PRO 55 HB3 -0.25 0.00 0.09 -0.04 2.02 1.82 1z8mA9 PRO 55 HG2 -0.22 0.04 0.05 -0.04 2.03 1.86 1z8mA9 PRO 55 HG3 -0.12 0.02 0.05 -0.04 2.03 1.93 1z8mA9 PRO 55 HD2 -0.05 0.21 -0.00 -0.04 3.68 3.80 1z8mA9 PRO 55 HD3 -0.03 0.09 0.10 -0.04 3.65 3.76 1z8mA9 PHE 56 H 0.10 0.00 -0.98 -0.55 8.34 6.90 1z8mA9 PHE 56 HA 0.11 0.14 0.80 -0.75 4.62 4.93 1z8mA9 PHE 56 HB2 0.22 0.00 -0.11 -0.04 3.15 3.21 1z8mA9 PHE 56 HB3 0.15 0.02 0.05 -0.04 3.06 3.24 1z8mA9 PHE 56 HD2 0.19 0.02 -0.08 -0.04 7.28 7.37 1z8mA9 PHE 56 HE2 0.09 0.01 -0.06 -0.04 7.38 7.37 1z8mA9 PHE 56 HZ 0.07 -0.03 -0.06 -0.04 7.32 7.27 1z8mA9 ARG 57 H 0.36 0.39 0.29 -0.55 8.46 8.95 1z8mA9 ARG 57 HA 0.23 0.17 0.96 -0.75 4.34 4.93 1z8mA9 ARG 57 HB2 0.21 -0.03 -0.15 -0.04 1.90 1.89 1z8mA9 ARG 57 HB3 0.43 -0.01 -0.06 -0.04 1.80 2.11 1z8mA9 ARG 57 HG2 0.38 0.05 -0.20 -0.04 1.67 1.86 1z8mA9 ARG 57 HG3 0.24 0.10 -0.28 -0.04 1.67 1.68 1z8mA9 ARG 57 HD2 0.20 -0.02 -0.18 -0.04 3.22 3.18 1z8mA9 ARG 57 HD3 0.15 -0.01 -0.15 -0.04 3.22 3.17 1z8mA9 GLU 58 H 0.19 0.77 0.33 -0.55 8.60 9.34 1z8mA9 GLU 58 HA -0.05 0.14 1.06 -0.75 4.29 4.69 1z8mA9 GLU 58 HB2 0.10 -0.04 -0.02 -0.04 2.09 2.09 1z8mA9 GLU 58 HB3 0.17 0.07 -0.01 -0.04 1.99 2.18 1z8mA9 GLU 58 HG2 -0.06 -0.05 -0.03 -0.04 2.34 2.16 1z8mA9 GLU 58 HG3 -0.05 -0.05 -0.10 -0.04 2.34 2.09 1z8mA9 CYS 59 H -0.09 0.24 0.25 -0.55 8.50 8.35 1z8mA9 CYS 59 HA 0.15 0.16 0.64 -0.75 4.58 4.77 1z8mA9 CYS 59 HB2 -0.35 0.08 -0.22 -0.04 2.97 2.44 1z8mA9 CYS 59 HB3 -0.31 -0.07 0.05 -0.04 2.97 2.60 1z8mA9 HIS 60 H 0.31 0.37 0.04 -0.55 8.41 8.58 1z8mA9 HIS 60 HA 0.01 0.21 1.13 -0.75 4.63 5.23 1z8mA9 HIS 60 HB2 -0.01 0.22 0.20 -0.04 3.26 3.63 1z8mA9 HIS 60 HB3 -0.06 0.01 0.08 -0.04 3.20 3.19 1z8mA9 HIS 60 HD2 0.01 -0.16 -0.46 -0.04 6.97 6.31 1z8mA9 HIS 60 HE1 -0.29 -0.04 -0.08 -0.04 7.75 7.30 1z8mA9 ILE 61 H 0.09 0.13 -0.05 -0.55 8.25 7.87 1z8mA9 ILE 61 HA 0.40 0.09 0.38 -0.75 4.18 4.29 1z8mA9 ILE 61 HB 0.09 -0.07 -0.00 -0.04 1.89 1.87 1z8mA9 ILE 61 HG12 0.10 0.04 -0.03 -0.04 1.49 1.55 1z8mA9 ILE 61 HG13 0.12 0.04 -0.05 -0.04 1.21 1.29 1z8mA9 ILE 61 HG23 0.14 0.00 -0.02 -0.04 0.93 1.01 1z8mA9 ILE 61 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.77 1z8mA9 LYS 62 H 0.04 0.20 -0.20 -0.55 8.42 7.90 1z8mA9 LYS 62 HA -0.08 0.23 0.49 -0.75 4.32 4.20 1z8mA9 LYS 62 HB2 -0.02 0.02 0.10 -0.04 1.87 1.92 1z8mA9 LYS 62 HB3 0.02 0.20 -0.11 -0.04 1.79 1.85 1z8mA9 LYS 62 HG2 0.03 -0.06 -0.22 -0.04 1.46 1.16 1z8mA9 LYS 62 HG3 -0.00 -0.30 -0.26 -0.04 1.46 0.85 1z8mA9 LYS 62 HD2 0.03 0.09 -0.15 -0.04 1.69 1.62 1z8mA9 LYS 62 HD3 0.02 -0.00 -0.18 -0.04 1.68 1.49 1z8mA9 LYS 62 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.85 1z8mA9 LYS 62 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.92 1z8mA9 PRO 63 HA -0.03 0.14 0.42 -0.51 4.44 4.46 1z8mA9 PRO 63 HB2 -0.06 0.01 0.04 -0.04 2.28 2.23 1z8mA9 PRO 63 HB3 -0.06 0.05 0.15 -0.04 2.02 2.12 1z8mA9 PRO 63 HG2 -0.06 0.04 0.07 -0.04 2.03 2.04 1z8mA9 PRO 63 HG3 -0.09 0.08 0.08 -0.04 2.03 2.06 1z8mA9 PRO 63 HD2 -0.05 0.09 0.14 -0.04 3.68 3.83 1z8mA9 PRO 63 HD3 -0.08 0.19 0.22 -0.04 3.65 3.94 1z8mA9 ASP 64 H -0.03 0.03 -0.88 -0.55 8.40 6.97 1z8mA9 ASP 64 HA -0.03 0.13 0.78 -0.75 4.63 4.76 1z8mA9 ASP 64 HB2 -0.05 0.00 -0.18 -0.04 2.71 2.44 1z8mA9 ASP 64 HB3 -0.05 -0.00 0.07 -0.04 2.70 2.67 1z8mA9 VAL 65 H -0.03 0.52 0.06 -0.55 8.24 8.23 1z8mA9 VAL 65 HA 0.02 0.18 0.80 -0.75 4.13 4.38 1z8mA9 VAL 65 HB 0.03 -0.11 -0.03 -0.04 2.12 1.97 1z8mA9 VAL 65 HG13 0.08 0.02 -0.01 -0.04 0.97 1.01 1z8mA9 VAL 65 HG23 0.05 0.00 -0.28 -0.04 0.95 0.69 1z8mA9 LEU 66 H -0.03 0.65 0.26 -0.55 8.37 8.71 1z8mA9 LEU 66 HA -0.20 0.36 1.00 -0.75 4.35 4.76 1z8mA9 LEU 66 HB2 -0.12 -0.13 -0.11 -0.04 1.64 1.24 1z8mA9 LEU 66 HB3 -0.31 0.11 -0.02 -0.04 1.64 1.37 1z8mA9 LEU 66 HG -0.15 -0.27 -0.67 -0.04 1.64 0.51 1z8mA9 LEU 66 HD13 -0.07 0.02 -0.37 -0.04 0.93 0.47 1z8mA9 LEU 66 HD23 -0.76 0.05 -0.09 -0.04 0.89 0.05 1z8mA9 LEU 67 H -0.11 0.55 0.30 -0.55 8.37 8.57 1z8mA9 LEU 67 HA -0.02 0.17 1.14 -0.75 4.35 4.88 1z8mA9 LEU 67 HB2 0.04 -0.04 0.02 -0.04 1.64 1.61 1z8mA9 LEU 67 HB3 -0.13 0.00 0.09 -0.04 1.64 1.56 1z8mA9 LEU 67 HG 0.00 0.00 -0.10 -0.04 1.64 1.51 1z8mA9 LEU 67 HD13 -0.42 -0.03 -0.50 -0.04 0.93 -0.05 1z8mA9 LEU 67 HD23 0.12 0.00 0.02 -0.04 0.89 0.98 1z8mA9 VAL 68 H -0.04 0.67 0.38 -0.55 8.24 8.69 1z8mA9 VAL 68 HA -0.14 0.34 1.15 -0.75 4.13 4.73 1z8mA9 VAL 68 HB -0.10 -0.16 0.21 -0.04 2.12 2.03 1z8mA9 VAL 68 HG13 -0.06 0.07 -0.02 -0.04 0.97 0.92 1z8mA9 VAL 68 HG23 -0.21 0.00 -0.12 -0.04 0.95 0.58 1z8mA9 TYR 69 H 0.10 0.49 0.24 -0.55 8.29 8.57 1z8mA9 TYR 69 HA -0.01 -0.08 1.08 -0.75 4.56 4.80 1z8mA9 TYR 69 HB2 -0.03 0.09 0.12 -0.04 3.06 3.20 1z8mA9 TYR 69 HB3 -0.06 -0.11 -0.10 -0.04 2.98 2.66 1z8mA9 TYR 69 HD2 0.01 -0.03 -0.15 -0.04 7.15 6.94 1z8mA9 TYR 69 HE2 0.02 0.02 -0.19 -0.04 6.85 6.66 1z8mA9 LEU 70 H 0.12 0.58 0.37 -0.55 8.37 8.89 1z8mA9 LEU 70 HA 0.16 0.22 0.95 -0.75 4.35 4.93 1z8mA9 LEU 70 HB2 0.20 -0.04 -0.08 -0.04 1.64 1.68 1z8mA9 LEU 70 HB3 0.07 -0.06 -0.07 -0.04 1.64 1.54 1z8mA9 LEU 70 HG 0.06 -0.04 0.06 -0.04 1.64 1.68 1z8mA9 LEU 70 HD13 0.22 0.04 0.07 -0.04 0.93 1.21 1z8mA9 LEU 70 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.88 1z8mA9 VAL 71 H 0.01 0.21 0.09 -0.55 8.24 8.01 1z8mA9 VAL 71 HA -0.10 0.23 1.06 -0.75 4.13 4.56 1z8mA9 VAL 71 HB -0.03 -0.03 0.16 -0.04 2.12 2.19 1z8mA9 VAL 71 HG13 -0.06 0.03 -0.06 -0.04 0.97 0.84 1z8mA9 VAL 71 HG23 -0.10 0.02 -0.18 -0.04 0.95 0.65 1z8mA9 LYS 72 H -0.05 0.53 0.22 -0.55 8.42 8.57 1z8mA9 LYS 72 HA -0.01 0.08 0.49 -0.75 4.32 4.13 1z8mA9 LYS 72 HB2 -0.03 0.13 -0.22 -0.04 1.87 1.71 1z8mA9 LYS 72 HB3 -0.02 -0.24 -0.01 -0.04 1.79 1.48 1z8mA9 LYS 72 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.35 1z8mA9 LYS 72 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 1z8mA9 LYS 72 HD2 -0.01 -0.00 -0.29 -0.04 1.69 1.34 1z8mA9 LYS 72 HD3 0.00 0.01 -0.16 -0.04 1.68 1.50 1z8mA9 LYS 72 HE2 0.01 0.05 -0.16 -0.04 2.99 2.85 1z8mA9 LYS 72 HE3 0.03 -0.04 -0.21 -0.04 2.99 2.73 1z8mA9 ASP 73 H -0.01 0.12 0.15 -0.55 8.40 8.10 1z8mA9 ASP 73 HA -0.02 0.11 0.36 -0.75 4.63 4.33 1z8mA9 ASP 73 HB2 -0.01 -0.07 0.08 -0.04 2.71 2.67 1z8mA9 ASP 73 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74 1z8mA9 ASP 74 H -0.02 -0.10 -0.44 -0.55 8.40 7.29 1z8mA9 ASP 74 HA -0.03 0.21 0.55 -0.75 4.63 4.61 1z8mA9 ASP 74 HB2 -0.02 -0.01 0.19 -0.04 2.71 2.83 1z8mA9 ASP 74 HB3 -0.02 0.11 -0.10 -0.04 2.70 2.65 1z8mA9 GLU 75 H -0.03 0.19 -0.11 -0.55 8.60 8.10 1z8mA9 GLU 75 HA -0.04 0.06 0.73 -0.75 4.29 4.28 1z8mA9 GLU 75 HB2 -0.03 -0.12 -0.12 -0.04 2.09 1.79 1z8mA9 GLU 75 HB3 -0.03 0.08 0.01 -0.04 1.99 2.01 1z8mA9 GLU 75 HG2 -0.03 0.03 0.05 -0.04 2.34 2.36 1z8mA9 GLU 75 HG3 -0.02 -0.04 -0.72 -0.04 2.34 1.51 1z8mA9 LEU 76 H -0.05 0.44 0.13 -0.55 8.37 8.34 1z8mA9 LEU 76 HA -0.09 0.08 1.00 -0.75 4.35 4.59 1z8mA9 LEU 76 HB2 -0.11 -0.03 -0.09 -0.04 1.64 1.36 1z8mA9 LEU 76 HB3 -0.09 0.19 0.11 -0.04 1.64 1.81 1z8mA9 LEU 76 HG -0.23 0.09 0.22 -0.04 1.64 1.68 1z8mA9 LEU 76 HD13 -0.41 0.00 -0.04 -0.04 0.93 0.44 1z8mA9 LEU 76 HD23 -0.08 -0.03 -0.13 -0.04 0.89 0.61 1z8mA9 ILE 77 H -0.05 0.39 0.17 -0.55 8.25 8.21 1z8mA9 ILE 77 HA -0.06 0.05 0.90 -0.75 4.18 4.31 1z8mA9 ILE 77 HB -0.01 0.02 -0.16 -0.04 1.89 1.70 1z8mA9 ILE 77 HG12 0.04 0.03 -0.15 -0.04 1.49 1.38 1z8mA9 ILE 77 HG13 0.04 -0.10 0.11 -0.04 1.21 1.22 1z8mA9 ILE 77 HG23 -0.01 -0.01 -0.42 -0.04 0.93 0.45 1z8mA9 ILE 77 HD13 0.08 -0.00 -0.34 -0.04 0.88 0.58 1z8mA9 LEU 78 H -0.15 0.37 -0.06 -0.55 8.37 7.98 1z8mA9 LEU 78 HA -0.09 0.09 0.66 -0.75 4.35 4.26 1z8mA9 LEU 78 HB2 -0.67 0.10 0.31 -0.04 1.64 1.33 1z8mA9 LEU 78 HB3 -1.30 -0.05 -0.03 -0.04 1.64 0.21 1z8mA9 LEU 78 HG -0.27 0.01 0.06 -0.04 1.64 1.40 1z8mA9 LEU 78 HD13 -0.68 -0.00 -0.02 -0.04 0.93 0.19 1z8mA9 LEU 78 HD23 -0.11 0.00 -0.10 -0.04 0.89 0.64 1z8mA9 LEU 79 H 0.00 0.61 0.59 -0.55 8.37 9.02 1z8mA9 LEU 79 HA -0.00 -0.01 0.68 -0.75 4.35 4.26 1z8mA9 LEU 79 HB2 0.00 0.07 -0.14 -0.04 1.64 1.53 1z8mA9 LEU 79 HB3 -0.10 -0.04 0.05 -0.04 1.64 1.51 1z8mA9 LEU 79 HG -0.20 -0.11 -0.02 -0.04 1.64 1.28 1z8mA9 LEU 79 HD13 0.14 0.01 -0.19 -0.04 0.93 0.84 1z8mA9 LEU 79 HD23 -1.01 0.01 -0.10 -0.04 0.89 -0.25 1z8mA9 ARG 80 H 0.08 0.58 0.37 -0.55 8.46 8.93 1z8mA9 ARG 80 HA 0.29 0.01 0.37 -0.75 4.34 4.26 1z8mA9 ARG 80 HB2 -0.01 0.09 0.03 -0.04 1.90 1.97 1z8mA9 ARG 80 HB3 0.01 -0.01 -0.37 -0.04 1.80 1.40 1z8mA9 ARG 80 HG2 -0.07 -0.04 -0.28 -0.04 1.67 1.24 1z8mA9 ARG 80 HG3 -0.09 0.06 -0.15 -0.04 1.67 1.46 1z8mA9 ARG 80 HD2 -0.12 -0.08 -0.11 -0.04 3.22 2.86 1z8mA9 ARG 80 HD3 -0.22 0.05 -0.10 -0.04 3.22 2.91 1z8mA9 LEU 81 H -0.09 0.20 0.19 -0.55 8.37 8.12 1z8mA9 LEU 81 HA 0.03 0.18 1.13 -0.75 4.35 4.93 1z8mA9 LEU 81 HB2 -0.30 -0.07 -0.08 -0.04 1.64 1.16 1z8mA9 LEU 81 HB3 -0.30 0.17 0.07 -0.04 1.64 1.53 1z8mA9 LEU 81 HG -0.14 -0.01 0.01 -0.04 1.64 1.46 1z8mA9 LEU 81 HD13 -0.06 0.02 -0.08 -0.04 0.93 0.77 1z8mA9 LEU 81 HD23 0.10 -0.00 0.01 -0.04 0.89 0.96 1z8mA9 GLY 82 H -0.03 0.55 0.38 -0.55 8.43 8.78 1z8mA9 GLY 82 HA2 -0.02 0.15 0.65 -0.51 4.01 4.27 1z8mA9 GLY 82 HA3 -0.06 -0.00 0.40 -0.51 4.01 3.84 1z8mA9 SER 83 H 0.01 0.01 0.27 -0.55 8.46 8.21 1z8mA9 SER 83 HA -0.00 0.16 0.55 -0.75 4.49 4.45 1z8mA9 SER 83 HB2 0.05 -0.10 0.03 -0.04 3.95 3.89 1z8mA9 SER 83 HB3 0.04 -0.01 0.10 -0.04 3.93 4.01 1z8mA9 HIS 84 H 0.08 0.26 0.04 -0.55 8.41 8.24 1z8mA9 HIS 84 HA 0.00 0.12 0.42 -0.75 4.63 4.41 1z8mA9 HIS 84 HB2 -0.10 0.06 0.07 -0.04 3.26 3.25 1z8mA9 HIS 84 HB3 -0.03 0.02 0.04 -0.04 3.20 3.19 1z8mA9 HIS 84 HD2 -0.22 0.02 -0.00 -0.04 6.97 6.72 1z8mA9 HIS 84 HE1 0.03 0.02 -0.00 -0.04 7.75 7.75 1z8mA9 SER 85 H 0.10 -0.00 -0.17 -0.55 8.46 7.85 1z8mA9 SER 85 HA 0.12 0.27 0.62 -0.75 4.49 4.75 1z8mA9 SER 85 HB2 0.04 0.01 -0.04 -0.04 3.95 3.92 1z8mA9 SER 85 HB3 0.05 0.08 0.06 -0.04 3.93 4.08 1z8mA9 GLU 86 H 0.06 -0.16 -0.36 -0.55 8.60 7.59 1z8mA9 GLU 86 HA 0.02 0.23 0.58 -0.75 4.29 4.38 1z8mA9 GLU 86 HB2 0.04 -0.12 0.14 -0.04 2.09 2.12 1z8mA9 GLU 86 HB3 -0.00 -0.06 0.19 -0.04 1.99 2.08 1z8mA9 GLU 86 HG2 0.02 0.08 0.01 -0.04 2.34 2.42 1z8mA9 GLU 86 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 1z8mA9 LEU 87 H -0.00 -0.00 0.16 -0.55 8.37 7.98 1z8mA9 LEU 87 HA -0.14 0.10 0.43 -0.75 4.35 3.98 1z8mA9 LEU 87 HB2 0.00 0.06 0.00 -0.04 1.64 1.66 1z8mA9 LEU 87 HB3 -0.41 0.02 -0.00 -0.04 1.64 1.21 1z8mA9 LEU 87 HG -0.06 -0.29 0.18 -0.04 1.64 1.42 1z8mA9 LEU 87 HD13 -0.19 0.02 -0.13 -0.04 0.93 0.58 1z8mA9 LEU 87 HD23 -0.16 0.02 -0.08 -0.04 0.89 0.63 1z8mA9 PHE 88 H 0.14 0.17 -0.27 -0.55 8.34 7.84 1z8mA9 PHE 88 HA -0.11 0.16 0.55 -0.75 4.62 4.46 1z8mA9 PHE 88 HB2 -0.46 -0.06 0.19 -0.04 3.15 2.77 1z8mA9 PHE 88 HB3 -0.49 -0.00 0.08 -0.04 3.06 2.61 1z8mA9 PHE 88 HD2 -0.19 -0.02 -0.09 -0.04 7.28 6.94 1z8mA9 PHE 88 HE2 -0.08 -0.01 -0.09 -0.04 7.38 7.16 1z8mA9 PHE 88 HZ 0.02 0.01 -0.08 -0.04 7.32 7.24