============================================================================= 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 -0.310 -4.891 -1.831 -99.200 -91.000 PHE 14 1.000 6.189 -8.660 -0.774 -99.200 -91.000 PHE 22 1.000 10.602 -2.459 -1.419 -99.200 -91.000 PHE 44 1.000 1.222 7.137 8.400 -99.200 -91.000 HIS 47 0.900 -7.975 12.949 1.029 -99.200 -91.000 TRP 53 1.040 -2.915 5.799 -12.030 -99.200 -91.000 TRP6 53 1.020 -3.828 4.162 -13.462 -99.200 -91.000 PHE 56 1.000 -7.719 2.383 -9.275 -99.200 -91.000 HIS 60 0.900 2.412 9.430 -0.416 -99.200 -91.000 TYR 69 0.840 -6.372 2.831 0.954 -99.200 -91.000 HIS 84 0.900 8.397 10.781 -2.793 -99.200 -91.000 PHE 88 1.000 5.104 11.755 -6.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z8mA20 MET 1 HA -0.03 -0.03 0.12 -0.75 4.52 3.84 1z8mA20 MET 1 HB2 -0.02 0.05 0.04 -0.04 2.15 2.18 1z8mA20 MET 1 HB3 -0.02 -0.04 -0.04 -0.04 2.03 1.88 1z8mA20 MET 1 HG2 -0.02 -0.02 0.14 -0.04 2.63 2.69 1z8mA20 MET 1 HG3 -0.01 0.01 0.06 -0.04 2.56 2.57 1z8mA20 MET 1 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.03 1z8mA20 LEU 2 H -0.05 0.32 0.06 -0.55 8.37 8.15 1z8mA20 LEU 2 HA -0.04 0.17 0.88 -0.75 4.35 4.61 1z8mA20 LEU 2 HB2 -0.06 -0.07 -0.06 -0.04 1.64 1.40 1z8mA20 LEU 2 HB3 -0.04 0.03 -0.11 -0.04 1.64 1.48 1z8mA20 LEU 2 HG -0.09 0.04 -0.03 -0.04 1.64 1.52 1z8mA20 LEU 2 HD13 -0.12 -0.02 -0.13 -0.04 0.93 0.61 1z8mA20 LEU 2 HD23 -0.05 0.00 -0.24 -0.04 0.89 0.56 1z8mA20 LYS 3 H -0.04 0.16 0.21 -0.55 8.42 8.19 1z8mA20 LYS 3 HA -0.04 0.08 0.45 -0.75 4.32 4.06 1z8mA20 LYS 3 HB2 -0.03 0.09 0.24 -0.04 1.87 2.13 1z8mA20 LYS 3 HB3 -0.04 -0.13 0.08 -0.04 1.79 1.66 1z8mA20 LYS 3 HG2 -0.03 0.01 0.14 -0.04 1.46 1.54 1z8mA20 LYS 3 HG3 -0.03 -0.00 0.05 -0.04 1.46 1.44 1z8mA20 LYS 3 HD2 -0.04 0.14 -0.10 -0.04 1.69 1.64 1z8mA20 LYS 3 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 1z8mA20 LYS 3 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.84 1z8mA20 LYS 3 HE3 -0.03 -0.05 -0.21 -0.04 2.99 2.65 1z8mA20 LEU 4 H -0.05 0.14 0.26 -0.55 8.37 8.17 1z8mA20 LEU 4 HA -0.10 0.28 1.00 -0.75 4.35 4.77 1z8mA20 LEU 4 HB2 -0.09 0.13 -0.03 -0.04 1.64 1.61 1z8mA20 LEU 4 HB3 -0.07 -0.06 0.12 -0.04 1.64 1.59 1z8mA20 LEU 4 HG -0.15 -0.10 0.08 -0.04 1.64 1.43 1z8mA20 LEU 4 HD13 -0.12 0.00 -0.04 -0.04 0.93 0.73 1z8mA20 LEU 4 HD23 -0.09 -0.01 -0.21 -0.04 0.89 0.54 1z8mA20 ASN 5 H -0.10 0.09 0.30 -0.55 8.53 8.27 1z8mA20 ASN 5 HA -0.05 0.25 0.98 -0.75 4.76 5.20 1z8mA20 ASN 5 HB2 -0.04 0.14 0.08 -0.04 2.88 3.01 1z8mA20 ASN 5 HB3 -0.05 -0.05 0.07 -0.04 2.79 2.72 1z8mA20 ASN 5 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1z8mA20 ASN 5 HD22 -0.01 0.02 0.00 -0.04 7.74 7.72 1z8mA20 LEU 6 H -0.03 0.24 0.16 -0.55 8.37 8.19 1z8mA20 LEU 6 HA -0.09 0.06 0.78 -0.75 4.35 4.35 1z8mA20 LEU 6 HB2 0.01 -0.00 0.05 -0.04 1.64 1.65 1z8mA20 LEU 6 HB3 0.07 0.02 -0.03 -0.04 1.64 1.66 1z8mA20 LEU 6 HG -0.06 0.27 -0.11 -0.04 1.64 1.70 1z8mA20 LEU 6 HD13 -0.02 0.01 -0.18 -0.04 0.93 0.70 1z8mA20 LEU 6 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 1z8mA20 LYS 7 H 0.03 0.16 0.08 -0.55 8.42 8.12 1z8mA20 LYS 7 HA 0.03 0.24 0.90 -0.75 4.32 4.74 1z8mA20 LYS 7 HB2 0.04 0.19 0.19 -0.04 1.87 2.25 1z8mA20 LYS 7 HB3 0.04 -0.20 0.20 -0.04 1.79 1.78 1z8mA20 LYS 7 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 1z8mA20 LYS 7 HG3 0.02 0.27 0.07 -0.04 1.46 1.78 1z8mA20 LYS 7 HD2 0.06 0.01 0.06 -0.04 1.69 1.78 1z8mA20 LYS 7 HD3 0.04 -0.10 0.10 -0.04 1.68 1.68 1z8mA20 LYS 7 HE2 0.08 0.01 0.00 -0.04 2.99 3.03 1z8mA20 LYS 7 HE3 0.04 -0.00 0.01 -0.04 2.99 3.00 1z8mA20 LYS 8 H 0.03 0.22 0.21 -0.55 8.42 8.34 1z8mA20 LYS 8 HA 0.03 0.12 0.50 -0.75 4.32 4.22 1z8mA20 LYS 8 HB2 0.02 0.07 0.16 -0.04 1.87 2.08 1z8mA20 LYS 8 HB3 0.02 -0.00 0.17 -0.04 1.79 1.93 1z8mA20 LYS 8 HG2 0.00 0.01 -0.13 -0.04 1.46 1.30 1z8mA20 LYS 8 HG3 0.01 -0.02 0.07 -0.04 1.46 1.48 1z8mA20 LYS 8 HD2 0.01 0.02 0.02 -0.04 1.69 1.71 1z8mA20 LYS 8 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1z8mA20 LYS 8 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1z8mA20 LYS 8 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1z8mA20 SER 9 H 0.02 0.13 0.02 -0.55 8.46 8.08 1z8mA20 SER 9 HA -0.02 0.07 0.41 -0.75 4.49 4.20 1z8mA20 SER 9 HB2 -0.03 0.23 0.05 -0.04 3.95 4.16 1z8mA20 SER 9 HB3 -0.09 0.01 0.06 -0.04 3.93 3.88 1z8mA20 PHE 10 H 0.15 0.08 -0.54 -0.55 8.34 7.47 1z8mA20 PHE 10 HA -0.05 -0.07 0.57 -0.75 4.62 4.31 1z8mA20 PHE 10 HB2 -0.03 0.17 -0.34 -0.04 3.15 2.90 1z8mA20 PHE 10 HB3 -0.03 0.10 0.00 -0.04 3.06 3.08 1z8mA20 PHE 10 HD2 -0.06 -0.08 -0.24 -0.04 7.28 6.86 1z8mA20 PHE 10 HE2 -0.09 0.03 -0.13 -0.04 7.38 7.15 1z8mA20 PHE 10 HZ -0.08 0.03 -0.08 -0.04 7.32 7.15 1z8mA20 GLN 11 H 0.10 0.41 -0.06 -0.55 8.47 8.37 1z8mA20 GLN 11 HA -0.03 0.04 0.41 -0.75 4.36 4.03 1z8mA20 GLN 11 HB2 0.03 0.10 0.22 -0.04 2.15 2.46 1z8mA20 GLN 11 HB3 0.03 -0.02 0.04 -0.04 2.02 2.02 1z8mA20 GLN 11 HG2 0.06 -0.03 0.02 -0.04 2.40 2.40 1z8mA20 GLN 11 HG3 0.08 0.23 0.02 -0.04 2.39 2.68 1z8mA20 GLN 11 HE21 0.04 -0.01 -0.23 -0.04 6.97 6.73 1z8mA20 GLN 11 HE22 0.02 0.00 -0.05 -0.04 7.69 7.63 1z8mA20 LYS 12 H -0.02 0.52 -0.14 -0.55 8.42 8.23 1z8mA20 LYS 12 HA -0.04 0.02 0.52 -0.75 4.32 4.07 1z8mA20 LYS 12 HB2 -0.04 0.07 0.07 -0.04 1.87 1.93 1z8mA20 LYS 12 HB3 -0.04 0.01 0.03 -0.04 1.79 1.75 1z8mA20 LYS 12 HG2 -0.01 0.26 0.11 -0.04 1.46 1.77 1z8mA20 LYS 12 HG3 -0.02 -0.00 -0.01 -0.04 1.46 1.39 1z8mA20 LYS 12 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.58 1z8mA20 LYS 12 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 1z8mA20 LYS 12 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1z8mA20 LYS 12 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1z8mA20 ASP 13 H -0.08 0.41 -0.15 -0.55 8.40 8.03 1z8mA20 ASP 13 HA -0.12 0.05 0.33 -0.75 4.63 4.13 1z8mA20 ASP 13 HB2 -0.15 0.05 0.39 -0.04 2.71 2.95 1z8mA20 ASP 13 HB3 -0.17 0.04 0.22 -0.04 2.70 2.75 1z8mA20 PHE 14 H -0.11 0.20 -0.91 -0.55 8.34 6.97 1z8mA20 PHE 14 HA -0.38 0.10 0.72 -0.75 4.62 4.30 1z8mA20 PHE 14 HB2 -0.52 0.01 0.05 -0.04 3.15 2.65 1z8mA20 PHE 14 HB3 -0.30 0.11 0.22 -0.04 3.06 3.05 1z8mA20 PHE 14 HD2 -0.20 0.01 0.04 -0.04 7.28 7.09 1z8mA20 PHE 14 HE2 -0.04 -0.02 -0.00 -0.04 7.38 7.28 1z8mA20 PHE 14 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.24 1z8mA20 ASP 15 H 0.07 0.51 0.22 -0.55 8.40 8.65 1z8mA20 ASP 15 HA -0.34 -0.00 0.42 -0.75 4.63 3.96 1z8mA20 ASP 15 HB2 0.06 0.06 0.21 -0.04 2.71 2.99 1z8mA20 ASP 15 HB3 -0.04 -0.00 0.14 -0.04 2.70 2.75 1z8mA20 LYS 16 H -0.11 0.57 -0.01 -0.55 8.42 8.32 1z8mA20 LYS 16 HA -0.08 0.04 0.41 -0.75 4.32 3.93 1z8mA20 LYS 16 HB2 -0.07 -0.11 0.10 -0.04 1.87 1.75 1z8mA20 LYS 16 HB3 -0.08 0.02 -0.18 -0.04 1.79 1.51 1z8mA20 LYS 16 HG2 -0.05 -0.00 -0.03 -0.04 1.46 1.34 1z8mA20 LYS 16 HG3 -0.05 0.02 0.06 -0.04 1.46 1.45 1z8mA20 LYS 16 HD2 -0.04 -0.06 0.00 -0.04 1.69 1.56 1z8mA20 LYS 16 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1z8mA20 LYS 16 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 1z8mA20 LYS 16 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1z8mA20 LEU 17 H -0.23 0.31 -0.80 -0.55 8.37 7.10 1z8mA20 LEU 17 HA -0.11 0.12 0.65 -0.75 4.35 4.26 1z8mA20 LEU 17 HB2 -0.38 0.27 0.29 -0.04 1.64 1.78 1z8mA20 LEU 17 HB3 -0.52 -0.16 -0.01 -0.04 1.64 0.91 1z8mA20 LEU 17 HG -0.18 -0.01 0.06 -0.04 1.64 1.47 1z8mA20 LEU 17 HD13 -0.41 -0.05 0.01 -0.04 0.93 0.43 1z8mA20 LEU 17 HD23 -0.05 -0.04 -0.03 -0.04 0.89 0.73 1z8mA20 LEU 18 H -0.36 0.77 0.17 -0.55 8.37 8.40 1z8mA20 LEU 18 HA 0.06 0.15 0.48 -0.75 4.35 4.28 1z8mA20 LEU 18 HB2 -0.29 0.06 0.09 -0.04 1.64 1.46 1z8mA20 LEU 18 HB3 -0.15 -0.05 0.13 -0.04 1.64 1.52 1z8mA20 LEU 18 HG -0.61 0.04 0.11 -0.04 1.64 1.14 1z8mA20 LEU 18 HD13 -1.88 -0.01 -0.23 -0.04 0.93 -1.23 1z8mA20 LEU 18 HD23 -0.19 -0.01 0.01 -0.04 0.89 0.65 1z8mA20 LEU 19 H -0.12 0.35 -0.51 -0.55 8.37 7.54 1z8mA20 LEU 19 HA -0.04 0.09 0.65 -0.75 4.35 4.29 1z8mA20 LEU 19 HB2 -0.04 -0.04 0.16 -0.04 1.64 1.68 1z8mA20 LEU 19 HB3 -0.07 -0.03 0.07 -0.04 1.64 1.57 1z8mA20 LEU 19 HG -0.08 0.06 -0.06 -0.04 1.64 1.51 1z8mA20 LEU 19 HD13 -0.04 0.00 -0.14 -0.04 0.93 0.71 1z8mA20 LEU 19 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 1z8mA20 ASN 20 H -0.02 0.55 -0.60 -0.55 8.53 7.91 1z8mA20 ASN 20 HA -0.01 0.16 0.87 -0.75 4.76 5.03 1z8mA20 ASN 20 HB2 -0.03 0.24 0.18 -0.04 2.88 3.22 1z8mA20 ASN 20 HB3 -0.00 -0.09 0.14 -0.04 2.79 2.80 1z8mA20 ASN 20 HD21 -0.02 -0.11 0.02 -0.04 7.03 6.87 1z8mA20 ASN 20 HD22 -0.04 0.34 0.08 -0.04 7.74 8.07 1z8mA20 GLY 21 H 0.01 0.16 -0.10 -0.55 8.43 7.96 1z8mA20 GLY 21 HA2 0.00 -0.01 0.25 -0.51 4.01 3.74 1z8mA20 GLY 21 HA3 0.01 0.20 0.85 -0.51 4.01 4.56 1z8mA20 PHE 22 H 0.10 0.20 0.09 -0.55 8.34 8.18 1z8mA20 PHE 22 HA -0.03 0.14 0.90 -0.75 4.62 4.88 1z8mA20 PHE 22 HB2 -0.06 0.08 -0.23 -0.04 3.15 2.91 1z8mA20 PHE 22 HB3 -0.10 -0.07 -0.43 -0.04 3.06 2.41 1z8mA20 PHE 22 HD2 -0.05 -0.04 -0.29 -0.04 7.28 6.86 1z8mA20 PHE 22 HE2 0.02 -0.07 -0.04 -0.04 7.38 7.24 1z8mA20 PHE 22 HZ 0.02 -0.05 -0.10 -0.04 7.32 7.16 1z8mA20 ASP 23 H -0.44 0.21 0.10 -0.55 8.40 7.72 1z8mA20 ASP 23 HA -0.10 0.07 0.44 -0.75 4.63 4.29 1z8mA20 ASP 23 HB2 -0.24 0.12 0.16 -0.04 2.71 2.71 1z8mA20 ASP 23 HB3 -0.26 -0.12 0.10 -0.04 2.70 2.39 1z8mA20 ASP 24 H -0.01 0.23 0.29 -0.55 8.40 8.37 1z8mA20 ASP 24 HA 0.18 0.11 0.48 -0.75 4.63 4.64 1z8mA20 ASP 24 HB2 0.07 0.01 0.07 -0.04 2.71 2.83 1z8mA20 ASP 24 HB3 0.02 0.11 0.17 -0.04 2.70 2.96 1z8mA20 SER 25 H -0.01 0.10 -0.15 -0.55 8.46 7.85 1z8mA20 SER 25 HA 0.03 0.10 0.35 -0.75 4.49 4.22 1z8mA20 SER 25 HB2 -0.00 0.07 0.04 -0.04 3.95 4.02 1z8mA20 SER 25 HB3 -0.01 0.02 0.09 -0.04 3.93 3.99 1z8mA20 VAL 26 H -0.05 0.23 -0.60 -0.55 8.24 7.28 1z8mA20 VAL 26 HA 0.00 0.11 0.45 -0.75 4.13 3.94 1z8mA20 VAL 26 HB -0.20 0.15 0.05 -0.04 2.12 2.07 1z8mA20 VAL 26 HG13 0.02 -0.00 -0.05 -0.04 0.97 0.90 1z8mA20 VAL 26 HG23 -0.24 -0.04 0.01 -0.04 0.95 0.64 1z8mA20 LEU 27 H 0.23 0.32 -0.14 -0.55 8.37 8.23 1z8mA20 LEU 27 HA 0.22 0.02 0.42 -0.75 4.35 4.26 1z8mA20 LEU 27 HB2 0.33 -0.03 0.09 -0.04 1.64 2.00 1z8mA20 LEU 27 HB3 0.45 0.04 0.15 -0.04 1.64 2.24 1z8mA20 LEU 27 HG 0.18 0.05 0.07 -0.04 1.64 1.90 1z8mA20 LEU 27 HD13 0.15 -0.03 -0.15 -0.04 0.93 0.86 1z8mA20 LEU 27 HD23 0.35 -0.04 0.10 -0.04 0.89 1.26 1z8mA20 ASN 28 H 0.10 0.34 -0.38 -0.55 8.53 8.05 1z8mA20 ASN 28 HA 0.05 0.00 0.37 -0.75 4.76 4.42 1z8mA20 ASN 28 HB2 0.05 0.01 0.10 -0.04 2.88 3.00 1z8mA20 ASN 28 HB3 0.04 0.11 -0.03 -0.04 2.79 2.85 1z8mA20 ASN 28 HD21 0.03 -0.00 0.01 -0.04 7.03 7.03 1z8mA20 ASN 28 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1z8mA20 GLU 29 H 0.06 0.35 -0.67 -0.55 8.60 7.79 1z8mA20 GLU 29 HA 0.02 0.15 0.65 -0.75 4.29 4.36 1z8mA20 GLU 29 HB2 0.04 0.17 0.14 -0.04 2.09 2.41 1z8mA20 GLU 29 HB3 0.03 -0.00 0.01 -0.04 1.99 1.98 1z8mA20 GLU 29 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 1z8mA20 GLU 29 HG3 0.03 0.08 0.02 -0.04 2.34 2.43 1z8mA20 VAL 30 H 0.06 0.24 0.01 -0.55 8.24 8.00 1z8mA20 VAL 30 HA -0.01 0.20 0.67 -0.75 4.13 4.23 1z8mA20 VAL 30 HB 0.05 -0.01 0.02 -0.04 2.12 2.14 1z8mA20 VAL 30 HG13 0.10 0.03 0.07 -0.04 0.97 1.12 1z8mA20 VAL 30 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.91 1z8mA20 ILE 31 H 0.04 0.79 0.13 -0.55 8.25 8.66 1z8mA20 ILE 31 HA 0.00 0.08 0.54 -0.75 4.18 4.05 1z8mA20 ILE 31 HB 0.01 0.15 0.06 -0.04 1.89 2.07 1z8mA20 ILE 31 HG12 -0.17 -0.02 -0.03 -0.04 1.49 1.22 1z8mA20 ILE 31 HG13 -0.08 -0.00 0.00 -0.04 1.21 1.09 1z8mA20 ILE 31 HG23 -0.04 0.00 -0.18 -0.04 0.93 0.66 1z8mA20 ILE 31 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 1z8mA20 LEU 32 H 0.01 0.26 -0.20 -0.55 8.37 7.90 1z8mA20 LEU 32 HA -0.01 0.04 0.28 -0.75 4.35 3.90 1z8mA20 LEU 32 HB2 0.00 -0.03 0.08 -0.04 1.64 1.65 1z8mA20 LEU 32 HB3 0.01 0.23 0.17 -0.04 1.64 2.01 1z8mA20 LEU 32 HG 0.00 -0.01 -0.38 -0.04 1.64 1.21 1z8mA20 LEU 32 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1z8mA20 LEU 32 HD23 0.01 -0.13 -0.10 -0.04 0.89 0.62 1z8mA20 THR 33 H -0.01 0.06 -0.98 -0.55 8.28 6.80 1z8mA20 THR 33 HA -0.02 0.14 0.54 -0.75 4.39 4.29 1z8mA20 THR 33 HB -0.06 0.09 -0.00 -0.04 4.32 4.31 1z8mA20 THR 33 HG23 -0.07 -0.00 -0.07 -0.04 1.22 1.03 1z8mA20 LEU 34 H -0.03 0.25 -0.19 -0.55 8.37 7.85 1z8mA20 LEU 34 HA -0.07 0.17 0.63 -0.75 4.35 4.32 1z8mA20 LEU 34 HB2 -0.03 0.01 0.16 -0.04 1.64 1.74 1z8mA20 LEU 34 HB3 -0.08 -0.05 0.05 -0.04 1.64 1.52 1z8mA20 LEU 34 HG -0.04 0.19 0.09 -0.04 1.64 1.84 1z8mA20 LEU 34 HD13 0.03 -0.07 -0.05 -0.04 0.93 0.80 1z8mA20 LEU 34 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 1z8mA20 ARG 35 H -0.03 0.57 -0.06 -0.55 8.46 8.39 1z8mA20 ARG 35 HA -0.04 0.15 0.71 -0.75 4.34 4.40 1z8mA20 ARG 35 HB2 -0.02 0.02 0.01 -0.04 1.90 1.86 1z8mA20 ARG 35 HB3 -0.03 -0.02 0.14 -0.04 1.80 1.85 1z8mA20 ARG 35 HG2 -0.04 -0.00 -0.14 -0.04 1.67 1.44 1z8mA20 ARG 35 HG3 -0.03 0.07 -0.03 -0.04 1.67 1.63 1z8mA20 ARG 35 HD2 -0.04 -0.05 -0.05 -0.04 3.22 3.04 1z8mA20 ARG 35 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1z8mA20 LYS 36 H -0.03 0.18 -0.87 -0.55 8.42 7.15 1z8mA20 LYS 36 HA -0.02 0.17 0.82 -0.75 4.32 4.54 1z8mA20 LYS 36 HB2 -0.02 0.17 0.13 -0.04 1.87 2.12 1z8mA20 LYS 36 HB3 -0.01 -0.06 0.18 -0.04 1.79 1.85 1z8mA20 LYS 36 HG2 -0.01 -0.04 -0.10 -0.04 1.46 1.26 1z8mA20 LYS 36 HG3 -0.01 0.07 0.06 -0.04 1.46 1.54 1z8mA20 LYS 36 HD2 -0.01 -0.00 0.06 -0.04 1.69 1.70 1z8mA20 LYS 36 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1z8mA20 LYS 36 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1z8mA20 LYS 36 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1z8mA20 LYS 37 H -0.03 0.12 -0.32 -0.55 8.42 7.64 1z8mA20 LYS 37 HA -0.04 0.08 0.24 -0.75 4.32 3.85 1z8mA20 LYS 37 HB2 -0.02 0.03 0.15 -0.04 1.87 1.99 1z8mA20 LYS 37 HB3 -0.03 -0.05 -0.02 -0.04 1.79 1.65 1z8mA20 LYS 37 HG2 -0.02 -0.07 -0.19 -0.04 1.46 1.14 1z8mA20 LYS 37 HG3 -0.02 0.28 -0.83 -0.04 1.46 0.85 1z8mA20 LYS 37 HD2 -0.01 0.04 0.12 -0.04 1.69 1.79 1z8mA20 LYS 37 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 1z8mA20 LYS 37 HE2 -0.01 0.17 -0.09 -0.04 2.99 3.01 1z8mA20 LYS 37 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 1z8mA20 GLU 38 H -0.03 0.01 -0.63 -0.55 8.60 7.40 1z8mA20 GLU 38 HA -0.01 0.17 0.89 -0.75 4.29 4.58 1z8mA20 GLU 38 HB2 -0.01 0.09 0.01 -0.04 2.09 2.14 1z8mA20 GLU 38 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 1z8mA20 GLU 38 HG2 0.02 0.15 -0.06 -0.04 2.34 2.41 1z8mA20 GLU 38 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1z8mA20 PRO 39 HA -0.02 0.05 0.45 -0.51 4.44 4.41 1z8mA20 PRO 39 HB2 0.02 0.01 -0.09 -0.04 2.28 2.18 1z8mA20 PRO 39 HB3 -0.00 0.05 0.05 -0.04 2.02 2.08 1z8mA20 PRO 39 HG2 0.02 -0.04 0.08 -0.04 2.03 2.05 1z8mA20 PRO 39 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1z8mA20 PRO 39 HD2 0.01 0.04 0.24 -0.04 3.68 3.92 1z8mA20 PRO 39 HD3 -0.00 0.27 0.23 -0.04 3.65 4.11 1z8mA20 LEU 40 H 0.01 0.12 0.14 -0.55 8.37 8.10 1z8mA20 LEU 40 HA 0.15 0.09 0.67 -0.75 4.35 4.51 1z8mA20 LEU 40 HB2 0.05 -0.02 0.09 -0.04 1.64 1.72 1z8mA20 LEU 40 HB3 0.10 0.01 -0.01 -0.04 1.64 1.70 1z8mA20 LEU 40 HG -0.08 0.13 -0.08 -0.04 1.64 1.57 1z8mA20 LEU 40 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1z8mA20 LEU 40 HD23 -0.45 -0.01 -0.04 -0.04 0.89 0.36 1z8mA20 ASP 41 H 0.49 0.12 0.15 -0.55 8.40 8.61 1z8mA20 ASP 41 HA 0.07 0.15 0.39 -0.75 4.63 4.49 1z8mA20 ASP 41 HB2 -0.30 -0.02 0.08 -0.04 2.71 2.43 1z8mA20 ASP 41 HB3 -0.10 -0.06 0.10 -0.04 2.70 2.61 1z8mA20 PRO 42 HA 0.07 0.16 0.44 -0.51 4.44 4.60 1z8mA20 PRO 42 HB2 0.03 0.02 0.05 -0.04 2.28 2.34 1z8mA20 PRO 42 HB3 0.04 0.08 0.13 -0.04 2.02 2.23 1z8mA20 PRO 42 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 1z8mA20 PRO 42 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 1z8mA20 PRO 42 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 1z8mA20 PRO 42 HD3 0.03 0.22 0.19 -0.04 3.65 4.05 1z8mA20 GLN 43 H -0.11 0.10 -0.50 -0.55 8.47 7.41 1z8mA20 GLN 43 HA -0.06 0.15 0.57 -0.75 4.36 4.27 1z8mA20 GLN 43 HB2 -0.15 0.03 0.13 -0.04 2.15 2.12 1z8mA20 GLN 43 HB3 -0.12 -0.00 0.04 -0.04 2.02 1.90 1z8mA20 GLN 43 HG2 -0.25 0.00 -0.02 -0.04 2.40 2.09 1z8mA20 GLN 43 HG3 -0.53 -0.01 -0.18 -0.04 2.39 1.62 1z8mA20 GLN 43 HE21 -0.85 0.06 -0.64 -0.04 6.97 5.49 1z8mA20 GLN 43 HE22 -0.39 0.01 -0.10 -0.04 7.69 7.17 1z8mA20 PHE 44 H 0.07 0.28 -0.60 -0.55 8.34 7.54 1z8mA20 PHE 44 HA 0.02 0.23 0.57 -0.75 4.62 4.68 1z8mA20 PHE 44 HB2 0.05 0.18 -0.03 -0.04 3.15 3.30 1z8mA20 PHE 44 HB3 0.07 -0.10 -0.11 -0.04 3.06 2.89 1z8mA20 PHE 44 HD2 0.04 0.23 0.00 -0.04 7.28 7.51 1z8mA20 PHE 44 HE2 0.02 -0.03 0.06 -0.04 7.38 7.39 1z8mA20 PHE 44 HZ 0.02 -0.00 0.03 -0.04 7.32 7.33 1z8mA20 GLN 45 H 0.05 0.16 -0.57 -0.55 8.47 7.57 1z8mA20 GLN 45 HA 0.02 0.06 0.19 -0.75 4.36 3.88 1z8mA20 GLN 45 HB2 -0.45 0.09 0.10 -0.04 2.15 1.84 1z8mA20 GLN 45 HB3 -0.24 -0.03 0.10 -0.04 2.02 1.81 1z8mA20 GLN 45 HG2 -0.08 0.06 -0.47 -0.04 2.40 1.86 1z8mA20 GLN 45 HG3 -0.24 -0.02 -0.10 -0.04 2.39 1.99 1z8mA20 GLN 45 HE21 -0.06 0.08 -0.04 -0.04 6.97 6.90 1z8mA20 GLN 45 HE22 -0.05 -0.04 -0.02 -0.04 7.69 7.54 1z8mA20 ASP 46 H 0.13 0.09 -0.31 -0.55 8.40 7.76 1z8mA20 ASP 46 HA 0.13 0.21 0.52 -0.75 4.63 4.72 1z8mA20 ASP 46 HB2 0.19 0.08 0.07 -0.04 2.71 3.01 1z8mA20 ASP 46 HB3 0.19 -0.06 -0.03 -0.04 2.70 2.76 1z8mA20 HIS 47 H 0.12 0.31 0.05 -0.55 8.41 8.35 1z8mA20 HIS 47 HA 0.03 0.17 0.75 -0.75 4.63 4.83 1z8mA20 HIS 47 HB2 0.02 -0.04 -0.22 -0.04 3.26 2.99 1z8mA20 HIS 47 HB3 0.03 0.08 0.09 -0.04 3.20 3.36 1z8mA20 HIS 47 HD2 0.02 -0.05 -0.18 -0.04 6.97 6.73 1z8mA20 HIS 47 HE1 0.02 -0.02 0.02 -0.04 7.75 7.73 1z8mA20 ALA 48 H 0.29 0.07 0.17 -0.55 8.40 8.38 1z8mA20 ALA 48 HA 0.08 0.21 0.77 -0.75 4.34 4.64 1z8mA20 ALA 48 HB3 0.11 0.02 0.17 -0.04 1.41 1.67 1z8mA20 LEU 49 H 0.15 0.43 0.16 -0.55 8.37 8.56 1z8mA20 LEU 49 HA 0.16 0.09 0.52 -0.75 4.35 4.37 1z8mA20 LEU 49 HB2 0.30 0.19 -0.21 -0.04 1.64 1.87 1z8mA20 LEU 49 HB3 0.24 -0.11 0.05 -0.04 1.64 1.78 1z8mA20 LEU 49 HG 0.13 -0.02 -0.16 -0.04 1.64 1.55 1z8mA20 LEU 49 HD13 0.18 0.07 -0.34 -0.04 0.93 0.80 1z8mA20 LEU 49 HD23 0.10 -0.03 -0.10 -0.04 0.89 0.82 1z8mA20 LYS 50 H 0.15 0.12 0.07 -0.55 8.42 8.21 1z8mA20 LYS 50 HA 0.06 0.25 0.84 -0.75 4.32 4.71 1z8mA20 LYS 50 HB2 0.06 -0.01 0.01 -0.04 1.87 1.88 1z8mA20 LYS 50 HB3 0.03 -0.02 0.06 -0.04 1.79 1.81 1z8mA20 LYS 50 HG2 0.09 -0.02 -0.27 -0.04 1.46 1.22 1z8mA20 LYS 50 HG3 0.08 0.01 -0.05 -0.04 1.46 1.46 1z8mA20 LYS 50 HD2 0.04 0.01 -0.06 -0.04 1.69 1.63 1z8mA20 LYS 50 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.61 1z8mA20 LYS 50 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.90 1z8mA20 LYS 50 HE3 0.06 0.20 -0.38 -0.04 2.99 2.84 1z8mA20 GLY 51 H -0.01 0.20 0.12 -0.55 8.43 8.18 1z8mA20 GLY 51 HA2 -0.10 0.08 0.33 -0.51 4.01 3.81 1z8mA20 GLY 51 HA3 -0.17 0.10 0.73 -0.51 4.01 4.16 1z8mA20 LYS 52 H -0.55 0.21 0.17 -0.55 8.42 7.70 1z8mA20 LYS 52 HA -0.23 0.17 0.61 -0.75 4.32 4.13 1z8mA20 LYS 52 HB2 -0.80 -0.01 0.13 -0.04 1.87 1.16 1z8mA20 LYS 52 HB3 -1.19 0.03 -0.02 -0.04 1.79 0.58 1z8mA20 LYS 52 HG2 -0.22 0.02 0.04 -0.04 1.46 1.26 1z8mA20 LYS 52 HG3 -0.31 0.01 0.03 -0.04 1.46 1.15 1z8mA20 LYS 52 HD2 -0.13 0.01 0.02 -0.04 1.69 1.55 1z8mA20 LYS 52 HD3 -0.27 -0.00 0.03 -0.04 1.68 1.40 1z8mA20 LYS 52 HE2 -0.00 0.00 0.04 -0.04 2.99 2.99 1z8mA20 LYS 52 HE3 -0.05 -0.00 0.14 -0.04 2.99 3.04 1z8mA20 TRP 53 H -0.32 0.18 -0.35 -0.55 7.97 6.93 1z8mA20 TRP 53 HA 0.33 0.17 0.60 -0.75 4.62 4.97 1z8mA20 TRP 53 HB2 0.04 0.06 -0.06 -0.04 3.23 3.22 1z8mA20 TRP 53 HB3 -0.01 -0.02 0.05 -0.04 3.23 3.21 1z8mA20 TRP 53 HD1 -0.03 0.06 -0.00 -0.04 7.22 7.20 1z8mA20 TRP 53 HE1 -0.06 0.04 -0.01 -0.04 10.20 10.13 1z8mA20 TRP 53 HE3 0.04 0.10 -0.19 -0.04 7.59 7.50 1z8mA20 TRP 53 HZ2 -0.05 0.03 -0.03 -0.04 7.44 7.34 1z8mA20 TRP 53 HZ3 0.02 0.02 -0.07 -0.04 7.13 7.06 1z8mA20 TRP 53 HH2 -0.03 0.01 -0.04 -0.04 7.19 7.08 1z8mA20 LYS 54 H 0.13 0.15 -0.90 -0.55 8.42 7.25 1z8mA20 LYS 54 HA 0.14 0.33 0.22 -0.75 4.32 4.26 1z8mA20 LYS 54 HB2 0.04 0.11 -0.01 -0.04 1.87 1.97 1z8mA20 LYS 54 HB3 0.05 0.00 -0.04 -0.04 1.79 1.77 1z8mA20 LYS 54 HG2 0.03 -0.05 -0.02 -0.04 1.46 1.38 1z8mA20 LYS 54 HG3 0.06 0.10 0.05 -0.04 1.46 1.63 1z8mA20 LYS 54 HD2 0.05 0.08 0.15 -0.04 1.69 1.93 1z8mA20 LYS 54 HD3 0.01 0.02 0.06 -0.04 1.68 1.74 1z8mA20 LYS 54 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1z8mA20 LYS 54 HE3 0.02 -0.08 0.04 -0.04 2.99 2.93 1z8mA20 PRO 55 HA -0.03 0.04 0.33 -0.51 4.44 4.27 1z8mA20 PRO 55 HB2 -0.37 0.00 -0.10 -0.04 2.28 1.78 1z8mA20 PRO 55 HB3 -0.13 0.00 0.08 -0.04 2.02 1.93 1z8mA20 PRO 55 HG2 0.03 0.05 0.03 -0.04 2.03 2.10 1z8mA20 PRO 55 HG3 -0.00 0.02 0.04 -0.04 2.03 2.04 1z8mA20 PRO 55 HD2 0.27 0.13 -0.15 -0.04 3.68 3.90 1z8mA20 PRO 55 HD3 0.08 0.06 0.03 -0.04 3.65 3.78 1z8mA20 PHE 56 H 0.32 0.09 -0.98 -0.55 8.34 7.23 1z8mA20 PHE 56 HA 0.01 0.11 0.69 -0.75 4.62 4.67 1z8mA20 PHE 56 HB2 0.11 0.14 -0.00 -0.04 3.15 3.36 1z8mA20 PHE 56 HB3 -0.03 -0.05 0.06 -0.04 3.06 3.00 1z8mA20 PHE 56 HD2 0.15 -0.02 -0.11 -0.04 7.28 7.26 1z8mA20 PHE 56 HE2 0.18 0.01 -0.06 -0.04 7.38 7.47 1z8mA20 PHE 56 HZ 0.08 -0.02 -0.06 -0.04 7.32 7.29 1z8mA20 ARG 57 H 0.06 0.33 0.29 -0.55 8.46 8.59 1z8mA20 ARG 57 HA -0.03 0.13 0.96 -0.75 4.34 4.65 1z8mA20 ARG 57 HB2 -0.14 -0.06 -0.13 -0.04 1.90 1.53 1z8mA20 ARG 57 HB3 -0.72 0.04 0.05 -0.04 1.80 1.13 1z8mA20 ARG 57 HG2 -0.50 0.19 -0.20 -0.04 1.67 1.11 1z8mA20 ARG 57 HG3 -0.12 -0.05 -0.39 -0.04 1.67 1.07 1z8mA20 ARG 57 HD2 0.06 -0.07 -0.14 -0.04 3.22 3.02 1z8mA20 ARG 57 HD3 -0.03 0.09 -0.17 -0.04 3.22 3.06 1z8mA20 GLU 58 H -0.02 0.90 0.34 -0.55 8.60 9.27 1z8mA20 GLU 58 HA -0.04 0.06 0.74 -0.75 4.29 4.30 1z8mA20 GLU 58 HB2 0.13 -0.01 -0.01 -0.04 2.09 2.16 1z8mA20 GLU 58 HB3 0.20 0.10 0.00 -0.04 1.99 2.25 1z8mA20 GLU 58 HG2 0.16 -0.10 -0.09 -0.04 2.34 2.28 1z8mA20 GLU 58 HG3 0.06 -0.01 -0.13 -0.04 2.34 2.23 1z8mA20 CYS 59 H 0.13 0.01 -0.05 -0.55 8.50 8.04 1z8mA20 CYS 59 HA 0.21 0.08 0.39 -0.75 4.58 4.51 1z8mA20 CYS 59 HB2 0.28 0.13 -0.33 -0.04 2.97 3.01 1z8mA20 CYS 59 HB3 0.17 -0.14 0.16 -0.04 2.97 3.12 1z8mA20 HIS 60 H 0.36 0.53 0.00 -0.55 8.41 8.75 1z8mA20 HIS 60 HA 0.04 0.15 0.86 -0.75 4.63 4.93 1z8mA20 HIS 60 HB2 0.10 0.19 0.20 -0.04 3.26 3.71 1z8mA20 HIS 60 HB3 0.01 0.08 0.17 -0.04 3.20 3.42 1z8mA20 HIS 60 HD2 0.07 -0.16 -0.12 -0.04 6.97 6.72 1z8mA20 HIS 60 HE1 -0.09 -0.03 -0.05 -0.04 7.75 7.53 1z8mA20 ILE 61 H 0.00 0.23 -0.05 -0.55 8.25 7.88 1z8mA20 ILE 61 HA -0.61 0.08 0.33 -0.75 4.18 3.24 1z8mA20 ILE 61 HB -0.05 -0.11 0.04 -0.04 1.89 1.73 1z8mA20 ILE 61 HG12 -0.13 0.07 0.01 -0.04 1.49 1.40 1z8mA20 ILE 61 HG13 -0.19 0.01 -0.06 -0.04 1.21 0.93 1z8mA20 ILE 61 HG23 -0.21 0.01 0.00 -0.04 0.93 0.70 1z8mA20 ILE 61 HD13 0.01 0.05 0.04 -0.04 0.88 0.94 1z8mA20 LYS 62 H 0.04 0.07 -0.25 -0.55 8.42 7.73 1z8mA20 LYS 62 HA 0.12 0.30 0.76 -0.75 4.32 4.74 1z8mA20 LYS 62 HB2 0.05 -0.19 -0.07 -0.04 1.87 1.61 1z8mA20 LYS 62 HB3 0.05 0.06 0.10 -0.04 1.79 1.96 1z8mA20 LYS 62 HG2 0.03 0.30 -0.45 -0.04 1.46 1.31 1z8mA20 LYS 62 HG3 0.03 -0.11 -0.29 -0.04 1.46 1.04 1z8mA20 LYS 62 HD2 0.05 -0.03 -0.13 -0.04 1.69 1.54 1z8mA20 LYS 62 HD3 0.04 -0.05 -0.07 -0.04 1.68 1.56 1z8mA20 LYS 62 HE2 0.03 0.10 -0.15 -0.04 2.99 2.93 1z8mA20 LYS 62 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.92 1z8mA20 PRO 63 HA -0.02 0.17 0.44 -0.51 4.44 4.52 1z8mA20 PRO 63 HB2 0.01 0.01 0.01 -0.04 2.28 2.28 1z8mA20 PRO 63 HB3 0.01 0.07 0.14 -0.04 2.02 2.19 1z8mA20 PRO 63 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 1z8mA20 PRO 63 HG3 0.04 0.10 0.07 -0.04 2.03 2.20 1z8mA20 PRO 63 HD2 0.04 0.07 0.15 -0.04 3.68 3.90 1z8mA20 PRO 63 HD3 0.07 0.21 0.23 -0.04 3.65 4.12 1z8mA20 ASP 64 H 0.02 0.02 -0.64 -0.55 8.40 7.26 1z8mA20 ASP 64 HA 0.05 0.14 0.78 -0.75 4.63 4.85 1z8mA20 ASP 64 HB2 0.03 0.01 0.00 -0.04 2.71 2.72 1z8mA20 ASP 64 HB3 0.06 -0.06 0.21 -0.04 2.70 2.87 1z8mA20 VAL 65 H -0.02 0.51 -0.06 -0.55 8.24 8.13 1z8mA20 VAL 65 HA 0.06 0.24 0.99 -0.75 4.13 4.66 1z8mA20 VAL 65 HB 0.03 -0.14 0.05 -0.04 2.12 2.02 1z8mA20 VAL 65 HG13 0.06 0.03 0.05 -0.04 0.97 1.07 1z8mA20 VAL 65 HG23 0.12 -0.02 -0.28 -0.04 0.95 0.73 1z8mA20 LEU 66 H -0.01 0.56 -0.02 -0.55 8.37 8.36 1z8mA20 LEU 66 HA -0.19 0.28 0.67 -0.75 4.35 4.35 1z8mA20 LEU 66 HB2 -0.05 -0.09 -0.01 -0.04 1.64 1.45 1z8mA20 LEU 66 HB3 -0.29 0.08 -0.09 -0.04 1.64 1.30 1z8mA20 LEU 66 HG -0.07 -0.29 -0.86 -0.04 1.64 0.38 1z8mA20 LEU 66 HD13 0.19 -0.01 -0.37 -0.04 0.93 0.71 1z8mA20 LEU 66 HD23 -0.68 0.05 -0.19 -0.04 0.89 0.02 1z8mA20 LEU 67 H 0.03 0.67 0.30 -0.55 8.37 8.82 1z8mA20 LEU 67 HA 0.09 0.08 1.00 -0.75 4.35 4.76 1z8mA20 LEU 67 HB2 0.13 -0.08 0.11 -0.04 1.64 1.75 1z8mA20 LEU 67 HB3 0.09 0.07 0.21 -0.04 1.64 1.96 1z8mA20 LEU 67 HG 0.14 0.02 -0.28 -0.04 1.64 1.47 1z8mA20 LEU 67 HD13 0.09 0.03 -0.09 -0.04 0.93 0.92 1z8mA20 LEU 67 HD23 0.09 -0.00 -0.06 -0.04 0.89 0.87 1z8mA20 VAL 68 H 0.04 0.68 0.46 -0.55 8.24 8.87 1z8mA20 VAL 68 HA -0.07 0.32 1.06 -0.75 4.13 4.69 1z8mA20 VAL 68 HB -0.12 -0.17 0.19 -0.04 2.12 1.98 1z8mA20 VAL 68 HG13 -0.09 0.01 -0.11 -0.04 0.97 0.73 1z8mA20 VAL 68 HG23 -0.08 -0.00 -0.10 -0.04 0.95 0.73 1z8mA20 TYR 69 H -0.34 0.87 0.39 -0.55 8.29 8.66 1z8mA20 TYR 69 HA -0.03 -0.02 0.89 -0.75 4.56 4.64 1z8mA20 TYR 69 HB2 -0.07 0.15 0.02 -0.04 3.06 3.12 1z8mA20 TYR 69 HB3 -0.10 -0.09 -0.22 -0.04 2.98 2.53 1z8mA20 TYR 69 HD2 -0.02 -0.01 -0.45 -0.04 7.15 6.62 1z8mA20 TYR 69 HE2 -0.01 -0.02 -0.16 -0.04 6.85 6.61 1z8mA20 LEU 70 H 0.21 0.78 0.32 -0.55 8.37 9.13 1z8mA20 LEU 70 HA 0.07 0.16 1.04 -0.75 4.35 4.87 1z8mA20 LEU 70 HB2 0.10 -0.08 -0.03 -0.04 1.64 1.59 1z8mA20 LEU 70 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 1z8mA20 LEU 70 HG -0.05 0.10 0.09 -0.04 1.64 1.74 1z8mA20 LEU 70 HD13 -0.21 0.00 0.01 -0.04 0.93 0.69 1z8mA20 LEU 70 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.70 1z8mA20 VAL 71 H 0.07 0.16 0.16 -0.55 8.24 8.08 1z8mA20 VAL 71 HA 0.10 0.13 0.64 -0.75 4.13 4.24 1z8mA20 VAL 71 HB 0.12 0.02 0.05 -0.04 2.12 2.27 1z8mA20 VAL 71 HG13 0.02 0.00 -0.05 -0.04 0.97 0.90 1z8mA20 VAL 71 HG23 0.03 0.01 -0.00 -0.04 0.95 0.95 1z8mA20 LYS 72 H 0.01 0.31 0.30 -0.55 8.42 8.49 1z8mA20 LYS 72 HA -0.00 0.15 0.77 -0.75 4.32 4.49 1z8mA20 LYS 72 HB2 -0.00 0.13 -0.30 -0.04 1.87 1.65 1z8mA20 LYS 72 HB3 -0.01 -0.31 0.04 -0.04 1.79 1.47 1z8mA20 LYS 72 HG2 -0.01 -0.00 -0.10 -0.04 1.46 1.30 1z8mA20 LYS 72 HG3 -0.01 -0.13 0.07 -0.04 1.46 1.36 1z8mA20 LYS 72 HD2 -0.01 -0.04 0.12 -0.04 1.69 1.72 1z8mA20 LYS 72 HD3 -0.00 0.25 -0.05 -0.04 1.68 1.83 1z8mA20 LYS 72 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1z8mA20 LYS 72 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1z8mA20 ASP 73 H -0.01 0.17 0.13 -0.55 8.40 8.15 1z8mA20 ASP 73 HA -0.00 0.08 0.35 -0.75 4.63 4.30 1z8mA20 ASP 73 HB2 -0.01 -0.05 0.12 -0.04 2.71 2.73 1z8mA20 ASP 73 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.70 1z8mA20 ASP 74 H -0.01 -0.11 -0.57 -0.55 8.40 7.17 1z8mA20 ASP 74 HA -0.01 0.17 0.46 -0.75 4.63 4.50 1z8mA20 ASP 74 HB2 -0.01 -0.01 -0.37 -0.04 2.71 2.28 1z8mA20 ASP 74 HB3 -0.01 -0.05 0.08 -0.04 2.70 2.68 1z8mA20 GLU 75 H -0.02 0.26 0.01 -0.55 8.60 8.31 1z8mA20 GLU 75 HA -0.04 0.04 0.65 -0.75 4.29 4.19 1z8mA20 GLU 75 HB2 -0.02 -0.12 -0.16 -0.04 2.09 1.75 1z8mA20 GLU 75 HB3 -0.03 0.07 -0.07 -0.04 1.99 1.91 1z8mA20 GLU 75 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 1z8mA20 GLU 75 HG3 -0.02 0.21 0.26 -0.04 2.34 2.74 1z8mA20 LEU 76 H -0.06 0.39 0.11 -0.55 8.37 8.26 1z8mA20 LEU 76 HA -0.04 0.21 0.99 -0.75 4.35 4.76 1z8mA20 LEU 76 HB2 -0.14 -0.06 -0.11 -0.04 1.64 1.28 1z8mA20 LEU 76 HB3 -0.16 0.22 0.12 -0.04 1.64 1.78 1z8mA20 LEU 76 HG -0.27 -0.07 -0.12 -0.04 1.64 1.15 1z8mA20 LEU 76 HD13 -0.37 0.02 -0.12 -0.04 0.93 0.42 1z8mA20 LEU 76 HD23 -0.54 -0.00 -0.11 -0.04 0.89 0.19 1z8mA20 ILE 77 H 0.00 0.62 0.23 -0.55 8.25 8.56 1z8mA20 ILE 77 HA -0.07 -0.07 1.00 -0.75 4.18 4.28 1z8mA20 ILE 77 HB -0.02 -0.02 -0.03 -0.04 1.89 1.78 1z8mA20 ILE 77 HG12 0.02 0.04 -0.08 -0.04 1.49 1.43 1z8mA20 ILE 77 HG13 0.05 0.06 0.25 -0.04 1.21 1.54 1z8mA20 ILE 77 HG23 -0.02 0.06 -0.36 -0.04 0.93 0.56 1z8mA20 ILE 77 HD13 0.05 -0.02 -0.25 -0.04 0.88 0.62 1z8mA20 LEU 78 H -0.16 0.18 0.01 -0.55 8.37 7.86 1z8mA20 LEU 78 HA -0.18 0.11 0.55 -0.75 4.35 4.08 1z8mA20 LEU 78 HB2 -0.52 -0.06 0.11 -0.04 1.64 1.13 1z8mA20 LEU 78 HB3 -1.31 -0.04 -0.00 -0.04 1.64 0.24 1z8mA20 LEU 78 HG -0.30 0.12 0.15 -0.04 1.64 1.56 1z8mA20 LEU 78 HD13 -0.58 -0.03 0.01 -0.04 0.93 0.29 1z8mA20 LEU 78 HD23 -0.31 -0.00 -0.10 -0.04 0.89 0.44 1z8mA20 LEU 79 H -0.12 0.51 0.39 -0.55 8.37 8.60 1z8mA20 LEU 79 HA 0.01 0.09 0.93 -0.75 4.35 4.62 1z8mA20 LEU 79 HB2 0.05 0.02 -0.19 -0.04 1.64 1.49 1z8mA20 LEU 79 HB3 -0.08 -0.04 0.03 -0.04 1.64 1.51 1z8mA20 LEU 79 HG 0.05 0.02 -0.13 -0.04 1.64 1.54 1z8mA20 LEU 79 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 1z8mA20 LEU 79 HD23 0.25 0.02 -0.18 -0.04 0.89 0.94 1z8mA20 ARG 80 H 0.02 0.57 0.35 -0.55 8.46 8.86 1z8mA20 ARG 80 HA 0.29 0.05 0.48 -0.75 4.34 4.40 1z8mA20 ARG 80 HB2 -0.07 0.10 0.01 -0.04 1.90 1.90 1z8mA20 ARG 80 HB3 -0.09 -0.00 -0.30 -0.04 1.80 1.36 1z8mA20 ARG 80 HG2 -0.12 -0.05 -0.07 -0.04 1.67 1.39 1z8mA20 ARG 80 HG3 -0.23 0.06 -0.13 -0.04 1.67 1.33 1z8mA20 ARG 80 HD2 -0.34 -0.01 -0.24 -0.04 3.22 2.59 1z8mA20 ARG 80 HD3 -0.30 -0.02 -0.06 -0.04 3.22 2.80 1z8mA20 LEU 81 H -0.00 0.21 0.19 -0.55 8.37 8.22 1z8mA20 LEU 81 HA 0.10 0.11 1.05 -0.75 4.35 4.86 1z8mA20 LEU 81 HB2 -0.08 -0.02 -0.03 -0.04 1.64 1.46 1z8mA20 LEU 81 HB3 -0.23 0.05 0.01 -0.04 1.64 1.42 1z8mA20 LEU 81 HG -0.09 -0.03 -0.05 -0.04 1.64 1.44 1z8mA20 LEU 81 HD13 -0.19 0.07 -0.21 -0.04 0.93 0.56 1z8mA20 LEU 81 HD23 0.08 -0.01 0.02 -0.04 0.89 0.93 1z8mA20 GLY 82 H 0.00 0.30 0.12 -0.55 8.43 8.31 1z8mA20 GLY 82 HA2 -0.04 0.24 0.86 -0.51 4.01 4.56 1z8mA20 GLY 82 HA3 -0.01 0.04 0.37 -0.51 4.01 3.90 1z8mA20 SER 83 H 0.06 0.09 0.27 -0.55 8.46 8.33 1z8mA20 SER 83 HA 0.07 0.11 0.54 -0.75 4.49 4.46 1z8mA20 SER 83 HB2 0.13 -0.03 0.01 -0.04 3.95 4.02 1z8mA20 SER 83 HB3 0.14 -0.07 0.12 -0.04 3.93 4.08 1z8mA20 HIS 84 H 0.15 0.26 -0.16 -0.55 8.41 8.12 1z8mA20 HIS 84 HA 0.08 0.09 0.29 -0.75 4.63 4.34 1z8mA20 HIS 84 HB2 0.01 -0.00 0.13 -0.04 3.26 3.35 1z8mA20 HIS 84 HB3 0.03 0.05 -0.01 -0.04 3.20 3.23 1z8mA20 HIS 84 HD2 -0.02 0.04 0.06 -0.04 6.97 7.00 1z8mA20 HIS 84 HE1 -0.76 0.01 -0.01 -0.04 7.75 6.94 1z8mA20 SER 85 H 0.14 0.00 -0.39 -0.55 8.46 7.66 1z8mA20 SER 85 HA 0.06 0.22 0.63 -0.75 4.49 4.64 1z8mA20 SER 85 HB2 0.08 -0.05 0.01 -0.04 3.95 3.95 1z8mA20 SER 85 HB3 0.05 0.08 0.01 -0.04 3.93 4.03 1z8mA20 GLU 86 H 0.10 -0.12 -0.27 -0.55 8.60 7.77 1z8mA20 GLU 86 HA 0.04 0.20 0.54 -0.75 4.29 4.32 1z8mA20 GLU 86 HB2 0.06 -0.18 0.23 -0.04 2.09 2.16 1z8mA20 GLU 86 HB3 0.02 0.03 0.12 -0.04 1.99 2.12 1z8mA20 GLU 86 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 1z8mA20 GLU 86 HG3 0.02 0.09 0.02 -0.04 2.34 2.43 1z8mA20 LEU 87 H 0.09 0.10 0.18 -0.55 8.37 8.20 1z8mA20 LEU 87 HA 0.02 0.10 0.43 -0.75 4.35 4.15 1z8mA20 LEU 87 HB2 0.21 0.02 -0.05 -0.04 1.64 1.78 1z8mA20 LEU 87 HB3 0.05 0.03 0.01 -0.04 1.64 1.69 1z8mA20 LEU 87 HG 0.05 -0.30 0.17 -0.04 1.64 1.51 1z8mA20 LEU 87 HD13 0.02 0.04 -0.04 -0.04 0.93 0.90 1z8mA20 LEU 87 HD23 -0.04 0.03 -0.03 -0.04 0.89 0.81 1z8mA20 PHE 88 H 0.26 0.10 -0.40 -0.55 8.34 7.75 1z8mA20 PHE 88 HA 0.02 0.17 0.60 -0.75 4.62 4.66 1z8mA20 PHE 88 HB2 0.06 -0.12 0.12 -0.04 3.15 3.17 1z8mA20 PHE 88 HB3 -0.20 0.02 0.11 -0.04 3.06 2.95 1z8mA20 PHE 88 HD2 0.06 -0.04 -0.10 -0.04 7.28 7.15 1z8mA20 PHE 88 HE2 0.13 -0.02 -0.06 -0.04 7.38 7.39 1z8mA20 PHE 88 HZ 0.13 -0.01 -0.04 -0.04 7.32 7.36