============================================================================= 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 0.023 -5.977 -1.615 -99.200 -91.000 PHE 14 1.000 5.963 -9.268 -1.362 -99.200 -91.000 PHE 22 1.000 10.577 -2.072 -1.995 -99.200 -91.000 PHE 44 1.000 0.949 7.098 8.272 -99.200 -91.000 HIS 47 0.900 -8.491 12.531 0.719 -99.200 -91.000 TRP 53 1.040 -1.419 6.260 -10.978 -99.200 -91.000 TRP6 53 1.020 -1.217 3.911 -11.045 -99.200 -91.000 PHE 56 1.000 -6.993 2.213 -9.584 -99.200 -91.000 HIS 60 0.900 1.982 9.693 0.302 -99.200 -91.000 TYR 69 0.840 -6.315 2.726 1.208 -99.200 -91.000 HIS 84 0.900 8.126 10.899 -3.640 -99.200 -91.000 PHE 88 1.000 3.947 11.466 -6.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z8mA22 MET 1 HA -0.03 -0.14 0.18 -0.75 4.52 3.79 1z8mA22 MET 1 HB2 -0.05 0.00 -0.12 -0.04 2.15 1.95 1z8mA22 MET 1 HB3 -0.03 -0.04 -0.16 -0.04 2.03 1.75 1z8mA22 MET 1 HG2 -0.03 0.10 -0.06 -0.04 2.63 2.60 1z8mA22 MET 1 HG3 -0.04 -0.04 -0.07 -0.04 2.56 2.38 1z8mA22 MET 1 HE3 -0.02 -0.00 -0.06 -0.04 2.10 1.98 1z8mA22 LEU 2 H -0.02 0.00 0.03 -0.55 8.37 7.84 1z8mA22 LEU 2 HA -0.01 -0.02 0.34 -0.75 4.35 3.91 1z8mA22 LEU 2 HB2 -0.02 0.27 -0.31 -0.04 1.64 1.54 1z8mA22 LEU 2 HB3 -0.00 -0.11 -0.02 -0.04 1.64 1.47 1z8mA22 LEU 2 HG -0.01 -0.04 -0.09 -0.04 1.64 1.45 1z8mA22 LEU 2 HD13 0.00 0.00 -0.16 -0.04 0.93 0.74 1z8mA22 LEU 2 HD23 0.00 -0.01 -0.24 -0.04 0.89 0.59 1z8mA22 LYS 3 H -0.01 0.12 0.22 -0.55 8.42 8.20 1z8mA22 LYS 3 HA -0.02 0.09 0.52 -0.75 4.32 4.16 1z8mA22 LYS 3 HB2 -0.01 0.06 0.22 -0.04 1.87 2.11 1z8mA22 LYS 3 HB3 -0.01 -0.12 0.10 -0.04 1.79 1.72 1z8mA22 LYS 3 HG2 -0.01 -0.01 0.16 -0.04 1.46 1.55 1z8mA22 LYS 3 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 1z8mA22 LYS 3 HD2 -0.01 0.22 -0.10 -0.04 1.69 1.75 1z8mA22 LYS 3 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1z8mA22 LYS 3 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.85 1z8mA22 LYS 3 HE3 -0.00 -0.02 -0.25 -0.04 2.99 2.68 1z8mA22 LEU 4 H -0.03 0.10 0.25 -0.55 8.37 8.15 1z8mA22 LEU 4 HA -0.04 0.29 0.98 -0.75 4.35 4.83 1z8mA22 LEU 4 HB2 -0.06 0.18 -0.03 -0.04 1.64 1.69 1z8mA22 LEU 4 HB3 -0.05 -0.06 0.09 -0.04 1.64 1.58 1z8mA22 LEU 4 HG -0.10 -0.14 0.11 -0.04 1.64 1.46 1z8mA22 LEU 4 HD13 -0.10 0.01 -0.07 -0.04 0.93 0.72 1z8mA22 LEU 4 HD23 -0.08 -0.04 -0.23 -0.04 0.89 0.49 1z8mA22 ASN 5 H -0.06 0.10 0.29 -0.55 8.53 8.31 1z8mA22 ASN 5 HA -0.04 0.22 0.88 -0.75 4.76 5.07 1z8mA22 ASN 5 HB2 -0.01 0.15 -0.05 -0.04 2.88 2.92 1z8mA22 ASN 5 HB3 -0.02 -0.08 -0.01 -0.04 2.79 2.64 1z8mA22 ASN 5 HD21 0.00 -0.04 -0.08 -0.04 7.03 6.87 1z8mA22 ASN 5 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 1z8mA22 LEU 6 H -0.03 0.23 0.15 -0.55 8.37 8.18 1z8mA22 LEU 6 HA -0.14 0.13 1.00 -0.75 4.35 4.59 1z8mA22 LEU 6 HB2 -0.00 -0.01 0.12 -0.04 1.64 1.70 1z8mA22 LEU 6 HB3 0.05 0.05 -0.01 -0.04 1.64 1.69 1z8mA22 LEU 6 HG -0.08 0.01 -0.38 -0.04 1.64 1.15 1z8mA22 LEU 6 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1z8mA22 LEU 6 HD23 -0.11 -0.00 0.01 -0.04 0.89 0.75 1z8mA22 LYS 7 H -0.02 0.31 0.20 -0.55 8.42 8.35 1z8mA22 LYS 7 HA 0.03 0.13 0.73 -0.75 4.32 4.46 1z8mA22 LYS 7 HB2 0.04 0.31 0.47 -0.04 1.87 2.65 1z8mA22 LYS 7 HB3 0.04 -0.26 0.23 -0.04 1.79 1.76 1z8mA22 LYS 7 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1z8mA22 LYS 7 HG3 0.02 0.12 -0.06 -0.04 1.46 1.50 1z8mA22 LYS 7 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1z8mA22 LYS 7 HD3 0.04 -0.12 0.09 -0.04 1.68 1.65 1z8mA22 LYS 7 HE2 0.07 0.00 -0.01 -0.04 2.99 3.00 1z8mA22 LYS 7 HE3 0.04 0.01 -0.05 -0.04 2.99 2.96 1z8mA22 LYS 8 H 0.04 0.19 0.22 -0.55 8.42 8.32 1z8mA22 LYS 8 HA 0.05 0.14 0.49 -0.75 4.32 4.26 1z8mA22 LYS 8 HB2 0.03 0.01 0.21 -0.04 1.87 2.08 1z8mA22 LYS 8 HB3 0.03 0.04 -0.01 -0.04 1.79 1.81 1z8mA22 LYS 8 HG2 0.03 0.01 0.06 -0.04 1.46 1.52 1z8mA22 LYS 8 HG3 0.03 0.04 0.06 -0.04 1.46 1.55 1z8mA22 LYS 8 HD2 0.02 0.03 0.04 -0.04 1.69 1.74 1z8mA22 LYS 8 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 1z8mA22 LYS 8 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1z8mA22 LYS 8 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1z8mA22 SER 9 H 0.05 0.13 -0.01 -0.55 8.46 8.09 1z8mA22 SER 9 HA 0.04 0.08 0.41 -0.75 4.49 4.26 1z8mA22 SER 9 HB2 0.03 0.01 0.08 -0.04 3.95 4.03 1z8mA22 SER 9 HB3 0.04 0.19 -0.06 -0.04 3.93 4.05 1z8mA22 PHE 10 H 0.18 0.26 -0.34 -0.55 8.34 7.89 1z8mA22 PHE 10 HA 0.00 -0.13 0.48 -0.75 4.62 4.22 1z8mA22 PHE 10 HB2 -0.01 0.21 -0.14 -0.04 3.15 3.17 1z8mA22 PHE 10 HB3 -0.01 0.18 0.01 -0.04 3.06 3.20 1z8mA22 PHE 10 HD2 -0.03 -0.06 -0.19 -0.04 7.28 6.95 1z8mA22 PHE 10 HE2 -0.07 0.01 -0.10 -0.04 7.38 7.19 1z8mA22 PHE 10 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 1z8mA22 GLN 11 H 0.10 0.38 -0.39 -0.55 8.47 8.01 1z8mA22 GLN 11 HA -0.03 0.05 0.57 -0.75 4.36 4.20 1z8mA22 GLN 11 HB2 0.04 0.22 0.20 -0.04 2.15 2.56 1z8mA22 GLN 11 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 1z8mA22 GLN 11 HG2 0.04 -0.03 0.03 -0.04 2.40 2.40 1z8mA22 GLN 11 HG3 0.10 0.07 0.02 -0.04 2.39 2.55 1z8mA22 GLN 11 HE21 0.03 -0.00 0.00 -0.04 6.97 6.96 1z8mA22 GLN 11 HE22 0.03 -0.02 0.02 -0.04 7.69 7.67 1z8mA22 LYS 12 H 0.02 0.36 -0.10 -0.55 8.42 8.15 1z8mA22 LYS 12 HA -0.00 0.07 0.69 -0.75 4.32 4.33 1z8mA22 LYS 12 HB2 0.01 0.06 0.07 -0.04 1.87 1.96 1z8mA22 LYS 12 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 1z8mA22 LYS 12 HG2 0.01 -0.00 -0.03 -0.04 1.46 1.40 1z8mA22 LYS 12 HG3 0.02 0.17 0.06 -0.04 1.46 1.67 1z8mA22 LYS 12 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1z8mA22 LYS 12 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 1z8mA22 LYS 12 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1z8mA22 LYS 12 HE3 0.02 -0.03 -0.13 -0.04 2.99 2.82 1z8mA22 ASP 13 H -0.04 0.29 -0.22 -0.55 8.40 7.88 1z8mA22 ASP 13 HA -0.09 0.17 0.67 -0.75 4.63 4.63 1z8mA22 ASP 13 HB2 -0.05 0.07 0.22 -0.04 2.71 2.92 1z8mA22 ASP 13 HB3 -0.11 0.03 0.19 -0.04 2.70 2.76 1z8mA22 PHE 14 H -0.07 0.17 -0.32 -0.55 8.34 7.57 1z8mA22 PHE 14 HA -0.28 0.15 0.72 -0.75 4.62 4.46 1z8mA22 PHE 14 HB2 -0.64 0.03 0.12 -0.04 3.15 2.62 1z8mA22 PHE 14 HB3 -0.34 0.06 0.29 -0.04 3.06 3.03 1z8mA22 PHE 14 HD2 -0.14 -0.04 0.05 -0.04 7.28 7.11 1z8mA22 PHE 14 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 1z8mA22 PHE 14 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 1z8mA22 ASP 15 H 0.25 0.34 0.14 -0.55 8.40 8.59 1z8mA22 ASP 15 HA -0.21 0.04 0.40 -0.75 4.63 4.10 1z8mA22 ASP 15 HB2 0.15 0.16 0.27 -0.04 2.71 3.25 1z8mA22 ASP 15 HB3 0.02 0.04 0.04 -0.04 2.70 2.76 1z8mA22 LYS 16 H -0.05 0.17 -0.31 -0.55 8.42 7.67 1z8mA22 LYS 16 HA -0.05 0.06 0.41 -0.75 4.32 3.99 1z8mA22 LYS 16 HB2 -0.03 -0.08 0.18 -0.04 1.87 1.91 1z8mA22 LYS 16 HB3 -0.05 0.16 0.01 -0.04 1.79 1.87 1z8mA22 LYS 16 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.45 1z8mA22 LYS 16 HG3 -0.03 -0.01 0.09 -0.04 1.46 1.48 1z8mA22 LYS 16 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1z8mA22 LYS 16 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 1z8mA22 LYS 16 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.96 1z8mA22 LYS 16 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1z8mA22 LEU 17 H -0.18 0.18 -0.95 -0.55 8.37 6.88 1z8mA22 LEU 17 HA -0.13 0.15 0.66 -0.75 4.35 4.28 1z8mA22 LEU 17 HB2 -0.28 0.09 0.08 -0.04 1.64 1.50 1z8mA22 LEU 17 HB3 -0.35 0.10 0.22 -0.04 1.64 1.57 1z8mA22 LEU 17 HG -0.60 -0.08 -0.36 -0.04 1.64 0.56 1z8mA22 LEU 17 HD13 -0.28 -0.02 -0.05 -0.04 0.93 0.54 1z8mA22 LEU 17 HD23 -1.23 0.00 -0.05 -0.04 0.89 -0.43 1z8mA22 LEU 18 H -0.28 0.75 0.13 -0.55 8.37 8.42 1z8mA22 LEU 18 HA 0.08 0.10 0.45 -0.75 4.35 4.22 1z8mA22 LEU 18 HB2 -0.25 0.06 0.08 -0.04 1.64 1.48 1z8mA22 LEU 18 HB3 -0.14 -0.04 0.12 -0.04 1.64 1.54 1z8mA22 LEU 18 HG -0.45 0.05 0.10 -0.04 1.64 1.31 1z8mA22 LEU 18 HD13 -1.82 -0.02 -0.25 -0.04 0.93 -1.20 1z8mA22 LEU 18 HD23 -0.23 -0.01 0.01 -0.04 0.89 0.62 1z8mA22 LEU 19 H -0.10 0.36 -0.41 -0.55 8.37 7.68 1z8mA22 LEU 19 HA -0.03 0.07 0.56 -0.75 4.35 4.20 1z8mA22 LEU 19 HB2 -0.03 -0.04 0.11 -0.04 1.64 1.65 1z8mA22 LEU 19 HB3 -0.05 0.00 0.09 -0.04 1.64 1.64 1z8mA22 LEU 19 HG -0.05 0.01 -0.10 -0.04 1.64 1.46 1z8mA22 LEU 19 HD13 -0.02 -0.00 -0.25 -0.04 0.93 0.62 1z8mA22 LEU 19 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.75 1z8mA22 ASN 20 H -0.03 0.35 -0.69 -0.55 8.53 7.62 1z8mA22 ASN 20 HA -0.01 0.12 0.69 -0.75 4.76 4.81 1z8mA22 ASN 20 HB2 -0.03 0.30 0.19 -0.04 2.88 3.29 1z8mA22 ASN 20 HB3 -0.01 -0.02 0.13 -0.04 2.79 2.85 1z8mA22 ASN 20 HD21 0.01 0.02 0.24 -0.04 7.03 7.26 1z8mA22 ASN 20 HD22 0.00 -0.05 0.06 -0.04 7.74 7.72 1z8mA22 GLY 21 H 0.01 0.17 -0.64 -0.55 8.43 7.41 1z8mA22 GLY 21 HA2 0.00 -0.01 0.23 -0.51 4.01 3.72 1z8mA22 GLY 21 HA3 0.02 0.11 0.58 -0.51 4.01 4.20 1z8mA22 PHE 22 H 0.09 0.30 0.03 -0.55 8.34 8.20 1z8mA22 PHE 22 HA -0.05 0.15 0.90 -0.75 4.62 4.87 1z8mA22 PHE 22 HB2 -0.07 0.12 -0.25 -0.04 3.15 2.90 1z8mA22 PHE 22 HB3 -0.11 -0.08 -0.38 -0.04 3.06 2.45 1z8mA22 PHE 22 HD2 -0.09 -0.01 -0.19 -0.04 7.28 6.94 1z8mA22 PHE 22 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.22 1z8mA22 PHE 22 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.19 1z8mA22 ASP 23 H -0.51 0.22 0.09 -0.55 8.40 7.65 1z8mA22 ASP 23 HA -0.20 0.07 0.46 -0.75 4.63 4.21 1z8mA22 ASP 23 HB2 -0.28 0.12 0.18 -0.04 2.71 2.69 1z8mA22 ASP 23 HB3 -0.35 -0.12 0.20 -0.04 2.70 2.38 1z8mA22 ASP 24 H -0.11 0.29 0.34 -0.55 8.40 8.37 1z8mA22 ASP 24 HA 0.03 0.08 0.38 -0.75 4.63 4.36 1z8mA22 ASP 24 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 1z8mA22 ASP 24 HB3 -0.05 0.11 0.17 -0.04 2.70 2.88 1z8mA22 SER 25 H -0.09 0.06 -0.28 -0.55 8.46 7.60 1z8mA22 SER 25 HA -0.01 0.12 0.39 -0.75 4.49 4.24 1z8mA22 SER 25 HB2 -0.07 -0.03 0.04 -0.04 3.95 3.84 1z8mA22 SER 25 HB3 -0.03 0.08 -0.01 -0.04 3.93 3.93 1z8mA22 VAL 26 H -0.14 0.15 -0.21 -0.55 8.24 7.49 1z8mA22 VAL 26 HA -0.04 0.09 0.35 -0.75 4.13 3.78 1z8mA22 VAL 26 HB -0.23 0.11 0.06 -0.04 2.12 2.02 1z8mA22 VAL 26 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.84 1z8mA22 VAL 26 HG23 -0.16 -0.02 0.06 -0.04 0.95 0.79 1z8mA22 LEU 27 H -0.01 0.28 -0.31 -0.55 8.37 7.78 1z8mA22 LEU 27 HA 0.16 0.02 0.38 -0.75 4.35 4.15 1z8mA22 LEU 27 HB2 0.27 -0.06 0.09 -0.04 1.64 1.90 1z8mA22 LEU 27 HB3 0.38 0.06 0.08 -0.04 1.64 2.11 1z8mA22 LEU 27 HG 0.16 0.22 -0.05 -0.04 1.64 1.93 1z8mA22 LEU 27 HD13 0.27 -0.05 -0.13 -0.04 0.93 0.98 1z8mA22 LEU 27 HD23 0.26 -0.02 0.06 -0.04 0.89 1.16 1z8mA22 ASN 28 H 0.06 0.37 -0.48 -0.55 8.53 7.94 1z8mA22 ASN 28 HA 0.08 -0.04 0.34 -0.75 4.76 4.39 1z8mA22 ASN 28 HB2 0.04 0.08 0.22 -0.04 2.88 3.18 1z8mA22 ASN 28 HB3 0.03 0.04 -0.01 -0.04 2.79 2.81 1z8mA22 ASN 28 HD21 0.03 -0.01 0.02 -0.04 7.03 7.02 1z8mA22 ASN 28 HD22 0.03 -0.01 -0.00 -0.04 7.74 7.72 1z8mA22 GLU 29 H 0.04 0.41 -0.45 -0.55 8.60 8.05 1z8mA22 GLU 29 HA 0.04 0.09 0.45 -0.75 4.29 4.11 1z8mA22 GLU 29 HB2 0.03 0.21 0.14 -0.04 2.09 2.43 1z8mA22 GLU 29 HB3 0.04 -0.00 -0.01 -0.04 1.99 1.97 1z8mA22 GLU 29 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.26 1z8mA22 GLU 29 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1z8mA22 VAL 30 H 0.08 0.35 -0.37 -0.55 8.24 7.76 1z8mA22 VAL 30 HA 0.09 0.19 0.65 -0.75 4.13 4.31 1z8mA22 VAL 30 HB 0.12 0.01 0.26 -0.04 2.12 2.47 1z8mA22 VAL 30 HG13 0.11 -0.02 -0.09 -0.04 0.97 0.93 1z8mA22 VAL 30 HG23 0.09 0.00 -0.12 -0.04 0.95 0.88 1z8mA22 ILE 31 H 0.12 0.38 0.16 -0.55 8.25 8.36 1z8mA22 ILE 31 HA 0.08 0.01 0.37 -0.75 4.18 3.89 1z8mA22 ILE 31 HB 0.12 0.07 0.07 -0.04 1.89 2.11 1z8mA22 ILE 31 HG12 0.19 0.01 -0.00 -0.04 1.49 1.65 1z8mA22 ILE 31 HG13 0.23 0.01 0.03 -0.04 1.21 1.44 1z8mA22 ILE 31 HG23 0.06 0.01 -0.18 -0.04 0.93 0.78 1z8mA22 ILE 31 HD13 0.23 -0.02 0.04 -0.04 0.88 1.08 1z8mA22 LEU 32 H 0.06 0.29 -0.36 -0.55 8.37 7.82 1z8mA22 LEU 32 HA 0.02 0.01 0.29 -0.75 4.35 3.92 1z8mA22 LEU 32 HB2 0.03 -0.06 0.07 -0.04 1.64 1.64 1z8mA22 LEU 32 HB3 0.04 0.16 0.14 -0.04 1.64 1.94 1z8mA22 LEU 32 HG 0.03 -0.03 -0.28 -0.04 1.64 1.31 1z8mA22 LEU 32 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.84 1z8mA22 LEU 32 HD23 0.05 -0.09 -0.29 -0.04 0.89 0.52 1z8mA22 THR 33 H 0.04 0.58 -0.67 -0.55 8.28 7.69 1z8mA22 THR 33 HA 0.01 0.12 0.64 -0.75 4.39 4.41 1z8mA22 THR 33 HB 0.06 0.12 0.14 -0.04 4.32 4.60 1z8mA22 THR 33 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 1z8mA22 LEU 34 H 0.01 0.27 -0.03 -0.55 8.37 8.08 1z8mA22 LEU 34 HA -0.06 0.21 0.65 -0.75 4.35 4.39 1z8mA22 LEU 34 HB2 -0.04 0.00 0.08 -0.04 1.64 1.65 1z8mA22 LEU 34 HB3 -0.10 -0.01 0.04 -0.04 1.64 1.52 1z8mA22 LEU 34 HG 0.01 0.10 -0.09 -0.04 1.64 1.63 1z8mA22 LEU 34 HD13 -0.01 -0.04 -0.07 -0.04 0.93 0.76 1z8mA22 LEU 34 HD23 -0.08 0.02 -0.11 -0.04 0.89 0.68 1z8mA22 ARG 35 H -0.01 0.59 -0.00 -0.55 8.46 8.48 1z8mA22 ARG 35 HA -0.03 0.16 0.68 -0.75 4.34 4.39 1z8mA22 ARG 35 HB2 -0.00 0.02 0.01 -0.04 1.90 1.89 1z8mA22 ARG 35 HB3 -0.02 -0.03 0.14 -0.04 1.80 1.85 1z8mA22 ARG 35 HG2 -0.04 -0.00 -0.11 -0.04 1.67 1.48 1z8mA22 ARG 35 HG3 0.00 0.15 0.02 -0.04 1.67 1.80 1z8mA22 ARG 35 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.14 1z8mA22 ARG 35 HD3 0.01 -0.07 -0.05 -0.04 3.22 3.07 1z8mA22 LYS 36 H -0.02 0.17 -0.89 -0.55 8.42 7.13 1z8mA22 LYS 36 HA -0.01 0.16 0.81 -0.75 4.32 4.52 1z8mA22 LYS 36 HB2 -0.00 0.20 0.07 -0.04 1.87 2.10 1z8mA22 LYS 36 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.82 1z8mA22 LYS 36 HG2 -0.00 -0.02 -0.09 -0.04 1.46 1.32 1z8mA22 LYS 36 HG3 0.01 0.14 0.06 -0.04 1.46 1.63 1z8mA22 LYS 36 HD2 -0.00 0.00 0.07 -0.04 1.69 1.71 1z8mA22 LYS 36 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.61 1z8mA22 LYS 36 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1z8mA22 LYS 36 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 1z8mA22 LYS 37 H -0.03 0.13 -0.26 -0.55 8.42 7.71 1z8mA22 LYS 37 HA -0.04 0.29 0.26 -0.75 4.32 4.08 1z8mA22 LYS 37 HB2 -0.02 -0.02 0.17 -0.04 1.87 1.95 1z8mA22 LYS 37 HB3 -0.02 -0.05 -0.04 -0.04 1.79 1.63 1z8mA22 LYS 37 HG2 -0.02 -0.13 -0.74 -0.04 1.46 0.53 1z8mA22 LYS 37 HG3 -0.02 0.16 0.02 -0.04 1.46 1.58 1z8mA22 LYS 37 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.59 1z8mA22 LYS 37 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.56 1z8mA22 LYS 37 HE2 -0.01 0.04 -0.09 -0.04 2.99 2.89 1z8mA22 LYS 37 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1z8mA22 GLU 38 H -0.04 0.14 -0.25 -0.55 8.60 7.90 1z8mA22 GLU 38 HA -0.04 0.16 0.98 -0.75 4.29 4.64 1z8mA22 GLU 38 HB2 -0.02 0.02 -0.09 -0.04 2.09 1.96 1z8mA22 GLU 38 HB3 -0.04 0.01 0.04 -0.04 1.99 1.96 1z8mA22 GLU 38 HG2 -0.02 -0.07 0.01 -0.04 2.34 2.22 1z8mA22 GLU 38 HG3 -0.03 0.01 0.11 -0.04 2.34 2.39 1z8mA22 PRO 39 HA -0.10 0.06 0.44 -0.51 4.44 4.33 1z8mA22 PRO 39 HB2 -0.09 0.04 -0.05 -0.04 2.28 2.14 1z8mA22 PRO 39 HB3 -0.06 0.01 0.07 -0.04 2.02 2.00 1z8mA22 PRO 39 HG2 -0.06 -0.02 0.03 -0.04 2.03 1.93 1z8mA22 PRO 39 HG3 -0.04 0.01 0.06 -0.04 2.03 2.01 1z8mA22 PRO 39 HD2 -0.05 0.07 0.24 -0.04 3.68 3.90 1z8mA22 PRO 39 HD3 -0.04 0.22 0.17 -0.04 3.65 3.95 1z8mA22 LEU 40 H -0.18 0.12 0.15 -0.55 8.37 7.91 1z8mA22 LEU 40 HA -0.57 0.17 0.84 -0.75 4.35 4.04 1z8mA22 LEU 40 HB2 -0.32 -0.01 0.05 -0.04 1.64 1.31 1z8mA22 LEU 40 HB3 -1.29 -0.02 0.04 -0.04 1.64 0.33 1z8mA22 LEU 40 HG -0.23 0.15 -0.19 -0.04 1.64 1.32 1z8mA22 LEU 40 HD13 -0.16 0.00 0.00 -0.04 0.93 0.73 1z8mA22 LEU 40 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.84 1z8mA22 ASP 41 H -0.96 0.13 0.14 -0.55 8.40 7.16 1z8mA22 ASP 41 HA -0.11 0.16 0.43 -0.75 4.63 4.36 1z8mA22 ASP 41 HB2 0.17 0.01 0.12 -0.04 2.71 2.96 1z8mA22 ASP 41 HB3 0.10 -0.11 0.10 -0.04 2.70 2.75 1z8mA22 PRO 42 HA 0.05 0.14 0.43 -0.51 4.44 4.54 1z8mA22 PRO 42 HB2 0.04 0.04 -0.01 -0.04 2.28 2.31 1z8mA22 PRO 42 HB3 0.03 0.08 0.12 -0.04 2.02 2.20 1z8mA22 PRO 42 HG2 0.04 0.00 0.09 -0.04 2.03 2.12 1z8mA22 PRO 42 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1z8mA22 PRO 42 HD2 0.02 0.07 0.25 -0.04 3.68 3.98 1z8mA22 PRO 42 HD3 -0.01 0.22 0.21 -0.04 3.65 4.02 1z8mA22 GLN 43 H 0.13 0.13 -0.20 -0.55 8.47 7.98 1z8mA22 GLN 43 HA 0.07 0.10 0.35 -0.75 4.36 4.12 1z8mA22 GLN 43 HB2 0.07 0.05 0.01 -0.04 2.15 2.24 1z8mA22 GLN 43 HB3 0.08 0.00 0.07 -0.04 2.02 2.13 1z8mA22 GLN 43 HG2 0.15 0.00 0.01 -0.04 2.40 2.52 1z8mA22 GLN 43 HG3 0.39 -0.12 -0.11 -0.04 2.39 2.50 1z8mA22 GLN 43 HE21 0.07 0.03 -0.04 -0.04 6.97 6.99 1z8mA22 GLN 43 HE22 0.16 -0.02 -0.01 -0.04 7.69 7.77 1z8mA22 PHE 44 H 0.46 0.23 -0.71 -0.55 8.34 7.76 1z8mA22 PHE 44 HA 0.03 0.15 0.31 -0.75 4.62 4.36 1z8mA22 PHE 44 HB2 0.03 0.25 -0.01 -0.04 3.15 3.38 1z8mA22 PHE 44 HB3 0.05 -0.16 -0.13 -0.04 3.06 2.78 1z8mA22 PHE 44 HD2 0.04 -0.16 -0.21 -0.04 7.28 6.91 1z8mA22 PHE 44 HE2 0.02 -0.01 0.04 -0.04 7.38 7.38 1z8mA22 PHE 44 HZ 0.02 0.05 0.06 -0.04 7.32 7.41 1z8mA22 GLN 45 H 0.12 0.42 -0.48 -0.55 8.47 7.99 1z8mA22 GLN 45 HA 0.03 0.05 0.22 -0.75 4.36 3.91 1z8mA22 GLN 45 HB2 -0.41 0.19 0.01 -0.04 2.15 1.90 1z8mA22 GLN 45 HB3 -0.15 -0.07 0.16 -0.04 2.02 1.91 1z8mA22 GLN 45 HG2 -0.04 -0.04 -0.02 -0.04 2.40 2.25 1z8mA22 GLN 45 HG3 -0.05 0.30 -0.26 -0.04 2.39 2.34 1z8mA22 GLN 45 HE21 -0.06 0.18 -0.03 -0.04 6.97 7.03 1z8mA22 GLN 45 HE22 -0.03 -0.08 -0.02 -0.04 7.69 7.52 1z8mA22 ASP 46 H 0.14 0.08 -0.20 -0.55 8.40 7.87 1z8mA22 ASP 46 HA 0.19 0.22 0.53 -0.75 4.63 4.81 1z8mA22 ASP 46 HB2 0.29 0.07 0.13 -0.04 2.71 3.16 1z8mA22 ASP 46 HB3 0.21 -0.11 0.06 -0.04 2.70 2.82 1z8mA22 HIS 47 H 0.15 0.38 0.24 -0.55 8.41 8.64 1z8mA22 HIS 47 HA 0.03 0.17 0.83 -0.75 4.63 4.90 1z8mA22 HIS 47 HB2 0.02 -0.02 -0.23 -0.04 3.26 2.99 1z8mA22 HIS 47 HB3 0.03 0.13 0.05 -0.04 3.20 3.36 1z8mA22 HIS 47 HD2 0.02 0.01 0.12 -0.04 6.97 7.07 1z8mA22 HIS 47 HE1 0.02 -0.03 -0.00 -0.04 7.75 7.69 1z8mA22 ALA 48 H 0.21 0.09 0.18 -0.55 8.40 8.33 1z8mA22 ALA 48 HA 0.05 0.14 0.88 -0.75 4.34 4.65 1z8mA22 ALA 48 HB3 0.05 0.07 0.18 -0.04 1.41 1.67 1z8mA22 LEU 49 H 0.13 0.31 0.18 -0.55 8.37 8.44 1z8mA22 LEU 49 HA 0.13 0.07 0.42 -0.75 4.35 4.22 1z8mA22 LEU 49 HB2 0.25 0.17 -0.10 -0.04 1.64 1.92 1z8mA22 LEU 49 HB3 0.10 -0.13 0.10 -0.04 1.64 1.67 1z8mA22 LEU 49 HG 0.09 0.02 -0.10 -0.04 1.64 1.61 1z8mA22 LEU 49 HD13 0.13 0.02 -0.23 -0.04 0.93 0.80 1z8mA22 LEU 49 HD23 -0.17 -0.02 -0.07 -0.04 0.89 0.58 1z8mA22 LYS 50 H 0.13 0.15 0.09 -0.55 8.42 8.23 1z8mA22 LYS 50 HA 0.08 0.23 0.82 -0.75 4.32 4.70 1z8mA22 LYS 50 HB2 0.10 -0.01 -0.01 -0.04 1.87 1.91 1z8mA22 LYS 50 HB3 0.07 -0.02 0.05 -0.04 1.79 1.85 1z8mA22 LYS 50 HG2 0.07 0.04 -0.10 -0.04 1.46 1.43 1z8mA22 LYS 50 HG3 0.09 -0.02 -0.48 -0.04 1.46 1.02 1z8mA22 LYS 50 HD2 0.12 -0.02 -0.04 -0.04 1.69 1.71 1z8mA22 LYS 50 HD3 0.08 -0.02 -0.04 -0.04 1.68 1.67 1z8mA22 LYS 50 HE2 0.06 0.07 -0.05 -0.04 2.99 3.03 1z8mA22 LYS 50 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.97 1z8mA22 GLY 51 H 0.05 0.22 0.08 -0.55 8.43 8.23 1z8mA22 GLY 51 HA2 0.02 0.07 0.34 -0.51 4.01 3.94 1z8mA22 GLY 51 HA3 0.06 0.13 0.81 -0.51 4.01 4.51 1z8mA22 LYS 52 H -0.02 0.24 0.16 -0.55 8.42 8.24 1z8mA22 LYS 52 HA -0.16 0.20 0.74 -0.75 4.32 4.34 1z8mA22 LYS 52 HB2 -0.56 0.03 0.07 -0.04 1.87 1.37 1z8mA22 LYS 52 HB3 -0.47 0.02 0.07 -0.04 1.79 1.37 1z8mA22 LYS 52 HG2 -0.11 -0.06 -0.04 -0.04 1.46 1.22 1z8mA22 LYS 52 HG3 -0.18 0.04 0.01 -0.04 1.46 1.29 1z8mA22 LYS 52 HD2 -0.12 0.01 -0.00 -0.04 1.69 1.54 1z8mA22 LYS 52 HD3 -0.17 0.01 0.06 -0.04 1.68 1.54 1z8mA22 LYS 52 HE2 -0.08 0.04 -0.05 -0.04 2.99 2.86 1z8mA22 LYS 52 HE3 -0.07 -0.08 -0.27 -0.04 2.99 2.53 1z8mA22 TRP 53 H 0.13 0.16 -0.26 -0.55 7.97 7.45 1z8mA22 TRP 53 HA 0.28 0.18 0.59 -0.75 4.62 4.92 1z8mA22 TRP 53 HB2 0.03 0.02 -0.04 -0.04 3.23 3.20 1z8mA22 TRP 53 HB3 0.14 0.01 0.04 -0.04 3.23 3.38 1z8mA22 TRP 53 HD1 -0.05 0.08 0.04 -0.04 7.22 7.24 1z8mA22 TRP 53 HE1 -0.06 0.08 0.01 -0.04 10.20 10.19 1z8mA22 TRP 53 HE3 0.04 -0.00 -0.07 -0.04 7.59 7.51 1z8mA22 TRP 53 HZ2 -0.04 0.05 -0.04 -0.04 7.44 7.37 1z8mA22 TRP 53 HZ3 -0.22 -0.04 -0.08 -0.04 7.13 6.75 1z8mA22 TRP 53 HH2 -0.06 -0.01 -0.06 -0.04 7.19 7.02 1z8mA22 LYS 54 H 0.01 0.14 -0.96 -0.55 8.42 7.06 1z8mA22 LYS 54 HA 0.07 0.33 0.25 -0.75 4.32 4.21 1z8mA22 LYS 54 HB2 -0.03 0.06 -0.07 -0.04 1.87 1.79 1z8mA22 LYS 54 HB3 -0.05 0.02 -0.08 -0.04 1.79 1.64 1z8mA22 LYS 54 HG2 0.02 0.08 0.01 -0.04 1.46 1.53 1z8mA22 LYS 54 HG3 0.04 -0.16 -0.01 -0.04 1.46 1.29 1z8mA22 LYS 54 HD2 0.01 -0.08 0.05 -0.04 1.69 1.62 1z8mA22 LYS 54 HD3 -0.02 0.06 0.03 -0.04 1.68 1.71 1z8mA22 LYS 54 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 1z8mA22 LYS 54 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1z8mA22 PRO 55 HA -0.17 0.06 0.33 -0.51 4.44 4.16 1z8mA22 PRO 55 HB2 -0.59 -0.00 -0.03 -0.04 2.28 1.62 1z8mA22 PRO 55 HB3 -0.26 0.00 0.08 -0.04 2.02 1.80 1z8mA22 PRO 55 HG2 -0.92 0.03 -0.05 -0.04 2.03 1.05 1z8mA22 PRO 55 HG3 -0.35 0.03 0.03 -0.04 2.03 1.69 1z8mA22 PRO 55 HD2 -0.18 0.02 -0.09 -0.04 3.68 3.38 1z8mA22 PRO 55 HD3 -0.16 0.11 0.06 -0.04 3.65 3.61 1z8mA22 PHE 56 H -0.05 0.02 -1.09 -0.55 8.34 6.66 1z8mA22 PHE 56 HA -0.00 0.14 0.80 -0.75 4.62 4.81 1z8mA22 PHE 56 HB2 0.23 0.04 -0.08 -0.04 3.15 3.30 1z8mA22 PHE 56 HB3 0.11 -0.03 0.07 -0.04 3.06 3.17 1z8mA22 PHE 56 HD2 0.17 0.01 -0.09 -0.04 7.28 7.33 1z8mA22 PHE 56 HE2 -0.05 0.01 -0.08 -0.04 7.38 7.22 1z8mA22 PHE 56 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 1z8mA22 ARG 57 H 0.09 0.23 0.27 -0.55 8.46 8.50 1z8mA22 ARG 57 HA -0.02 0.19 0.98 -0.75 4.34 4.73 1z8mA22 ARG 57 HB2 -0.30 -0.07 -0.07 -0.04 1.90 1.42 1z8mA22 ARG 57 HB3 -0.80 0.01 -0.01 -0.04 1.80 0.96 1z8mA22 ARG 57 HG2 -0.48 0.05 -0.17 -0.04 1.67 1.04 1z8mA22 ARG 57 HG3 -0.14 0.10 -0.24 -0.04 1.67 1.34 1z8mA22 ARG 57 HD2 -0.34 -0.07 -0.14 -0.04 3.22 2.62 1z8mA22 ARG 57 HD3 -0.20 0.06 -0.14 -0.04 3.22 2.90 1z8mA22 GLU 58 H 0.03 0.81 0.34 -0.55 8.60 9.24 1z8mA22 GLU 58 HA 0.11 0.20 0.99 -0.75 4.29 4.84 1z8mA22 GLU 58 HB2 0.09 -0.05 -0.10 -0.04 2.09 1.99 1z8mA22 GLU 58 HB3 0.19 0.08 0.00 -0.04 1.99 2.22 1z8mA22 GLU 58 HG2 0.13 -0.01 -0.10 -0.04 2.34 2.32 1z8mA22 GLU 58 HG3 0.25 -0.07 -0.09 -0.04 2.34 2.39 1z8mA22 CYS 59 H 0.22 0.14 0.08 -0.55 8.50 8.39 1z8mA22 CYS 59 HA 0.29 0.11 0.58 -0.75 4.58 4.81 1z8mA22 CYS 59 HB2 0.38 0.08 -0.31 -0.04 2.97 3.09 1z8mA22 CYS 59 HB3 0.18 -0.18 0.11 -0.04 2.97 3.04 1z8mA22 HIS 60 H 0.33 0.42 -0.03 -0.55 8.41 8.58 1z8mA22 HIS 60 HA 0.01 0.23 0.82 -0.75 4.63 4.94 1z8mA22 HIS 60 HB2 -0.04 0.24 0.29 -0.04 3.26 3.72 1z8mA22 HIS 60 HB3 -0.08 -0.00 0.14 -0.04 3.20 3.22 1z8mA22 HIS 60 HD2 -0.04 -0.03 0.01 -0.04 6.97 6.86 1z8mA22 HIS 60 HE1 0.10 -0.04 -0.08 -0.04 7.75 7.69 1z8mA22 ILE 61 H 0.12 0.33 -0.07 -0.55 8.25 8.08 1z8mA22 ILE 61 HA 0.25 0.07 0.32 -0.75 4.18 4.07 1z8mA22 ILE 61 HB 0.10 -0.10 -0.01 -0.04 1.89 1.84 1z8mA22 ILE 61 HG12 0.13 0.04 -0.04 -0.04 1.49 1.57 1z8mA22 ILE 61 HG13 0.24 -0.00 -0.10 -0.04 1.21 1.31 1z8mA22 ILE 61 HG23 0.19 0.02 0.02 -0.04 0.93 1.11 1z8mA22 ILE 61 HD13 0.11 0.01 0.05 -0.04 0.88 1.01 1z8mA22 LYS 62 H -0.03 0.18 -0.25 -0.55 8.42 7.77 1z8mA22 LYS 62 HA -0.11 0.26 0.64 -0.75 4.32 4.36 1z8mA22 LYS 62 HB2 0.02 -0.10 -0.14 -0.04 1.87 1.61 1z8mA22 LYS 62 HB3 -0.00 -0.09 0.00 -0.04 1.79 1.66 1z8mA22 LYS 62 HG2 -0.01 0.26 0.09 -0.04 1.46 1.76 1z8mA22 LYS 62 HG3 0.03 -0.04 -0.30 -0.04 1.46 1.11 1z8mA22 LYS 62 HD2 0.02 0.00 -0.06 -0.04 1.69 1.61 1z8mA22 LYS 62 HD3 -0.00 -0.07 -0.01 -0.04 1.68 1.56 1z8mA22 LYS 62 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1z8mA22 LYS 62 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 1z8mA22 PRO 63 HA 0.00 0.16 0.42 -0.51 4.44 4.50 1z8mA22 PRO 63 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 1z8mA22 PRO 63 HB3 -0.02 0.06 0.12 -0.04 2.02 2.15 1z8mA22 PRO 63 HG2 -0.01 0.01 0.00 -0.04 2.03 1.99 1z8mA22 PRO 63 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 1z8mA22 PRO 63 HD2 -0.03 0.08 0.19 -0.04 3.68 3.89 1z8mA22 PRO 63 HD3 -0.06 0.21 0.16 -0.04 3.65 3.91 1z8mA22 ASP 64 H 0.01 0.01 -0.73 -0.55 8.40 7.13 1z8mA22 ASP 64 HA 0.06 0.14 0.76 -0.75 4.63 4.83 1z8mA22 ASP 64 HB2 0.05 -0.04 0.19 -0.04 2.71 2.87 1z8mA22 ASP 64 HB3 0.02 0.09 -0.07 -0.04 2.70 2.70 1z8mA22 VAL 65 H -0.01 0.54 -0.06 -0.55 8.24 8.17 1z8mA22 VAL 65 HA 0.05 0.22 0.88 -0.75 4.13 4.53 1z8mA22 VAL 65 HB 0.04 -0.09 0.01 -0.04 2.12 2.03 1z8mA22 VAL 65 HG13 0.09 -0.01 0.01 -0.04 0.97 1.01 1z8mA22 VAL 65 HG23 0.12 -0.02 -0.34 -0.04 0.95 0.67 1z8mA22 LEU 66 H -0.02 0.49 0.14 -0.55 8.37 8.45 1z8mA22 LEU 66 HA -0.03 0.33 0.78 -0.75 4.35 4.68 1z8mA22 LEU 66 HB2 -0.14 -0.11 -0.08 -0.04 1.64 1.27 1z8mA22 LEU 66 HB3 -0.15 0.06 -0.09 -0.04 1.64 1.42 1z8mA22 LEU 66 HG -0.12 -0.22 -0.74 -0.04 1.64 0.52 1z8mA22 LEU 66 HD13 -0.12 0.00 -0.46 -0.04 0.93 0.31 1z8mA22 LEU 66 HD23 -0.53 0.05 -0.15 -0.04 0.89 0.22 1z8mA22 LEU 67 H 0.09 0.51 0.28 -0.55 8.37 8.70 1z8mA22 LEU 67 HA 0.08 0.06 0.87 -0.75 4.35 4.61 1z8mA22 LEU 67 HB2 0.11 -0.06 0.10 -0.04 1.64 1.74 1z8mA22 LEU 67 HB3 0.10 0.04 0.15 -0.04 1.64 1.89 1z8mA22 LEU 67 HG 0.01 -0.00 -0.08 -0.04 1.64 1.53 1z8mA22 LEU 67 HD13 0.10 -0.02 -0.50 -0.04 0.93 0.47 1z8mA22 LEU 67 HD23 0.09 0.01 0.03 -0.04 0.89 0.98 1z8mA22 VAL 68 H 0.07 0.72 0.44 -0.55 8.24 8.92 1z8mA22 VAL 68 HA 0.10 0.43 1.10 -0.75 4.13 5.01 1z8mA22 VAL 68 HB -0.04 -0.23 0.23 -0.04 2.12 2.04 1z8mA22 VAL 68 HG13 -0.03 0.04 0.03 -0.04 0.97 0.97 1z8mA22 VAL 68 HG23 -0.18 0.02 -0.10 -0.04 0.95 0.64 1z8mA22 TYR 69 H 0.07 0.42 0.13 -0.55 8.29 8.36 1z8mA22 TYR 69 HA -0.01 -0.09 1.02 -0.75 4.56 4.73 1z8mA22 TYR 69 HB2 -0.03 0.18 0.14 -0.04 3.06 3.31 1z8mA22 TYR 69 HB3 -0.04 -0.09 -0.18 -0.04 2.98 2.64 1z8mA22 TYR 69 HD2 0.01 0.06 -0.19 -0.04 7.15 6.99 1z8mA22 TYR 69 HE2 0.02 0.08 -0.23 -0.04 6.85 6.67 1z8mA22 LEU 70 H 0.15 0.74 0.38 -0.55 8.37 9.10 1z8mA22 LEU 70 HA -0.12 0.22 0.91 -0.75 4.35 4.61 1z8mA22 LEU 70 HB2 0.09 -0.06 -0.12 -0.04 1.64 1.51 1z8mA22 LEU 70 HB3 0.05 -0.04 -0.09 -0.04 1.64 1.51 1z8mA22 LEU 70 HG 0.01 -0.06 0.10 -0.04 1.64 1.65 1z8mA22 LEU 70 HD13 0.13 0.08 0.10 -0.04 0.93 1.20 1z8mA22 LEU 70 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.85 1z8mA22 VAL 71 H -0.03 0.22 0.12 -0.55 8.24 8.00 1z8mA22 VAL 71 HA 0.06 0.19 1.08 -0.75 4.13 4.71 1z8mA22 VAL 71 HB -0.02 -0.02 0.16 -0.04 2.12 2.20 1z8mA22 VAL 71 HG13 0.02 0.05 -0.04 -0.04 0.97 0.95 1z8mA22 VAL 71 HG23 -0.02 0.03 -0.18 -0.04 0.95 0.74 1z8mA22 LYS 72 H 0.03 0.61 0.31 -0.55 8.42 8.82 1z8mA22 LYS 72 HA 0.01 0.15 0.80 -0.75 4.32 4.53 1z8mA22 LYS 72 HB2 0.02 -0.05 -0.17 -0.04 1.87 1.63 1z8mA22 LYS 72 HB3 0.01 0.03 -0.16 -0.04 1.79 1.63 1z8mA22 LYS 72 HG2 0.01 0.02 0.07 -0.04 1.46 1.51 1z8mA22 LYS 72 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 1z8mA22 LYS 72 HD2 0.01 0.01 -0.06 -0.04 1.69 1.60 1z8mA22 LYS 72 HD3 0.01 0.08 -0.02 -0.04 1.68 1.71 1z8mA22 LYS 72 HE2 0.00 -0.05 0.06 -0.04 2.99 2.97 1z8mA22 LYS 72 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1z8mA22 ASP 73 H 0.00 0.12 0.10 -0.55 8.40 8.08 1z8mA22 ASP 73 HA 0.00 0.05 0.44 -0.75 4.63 4.36 1z8mA22 ASP 73 HB2 0.00 -0.00 0.18 -0.04 2.71 2.85 1z8mA22 ASP 73 HB3 0.00 0.04 0.05 -0.04 2.70 2.75 1z8mA22 ASP 74 H 0.00 0.20 0.31 -0.55 8.40 8.36 1z8mA22 ASP 74 HA 0.00 0.02 0.35 -0.75 4.63 4.25 1z8mA22 ASP 74 HB2 0.00 0.07 -0.37 -0.04 2.71 2.37 1z8mA22 ASP 74 HB3 -0.00 -0.02 0.25 -0.04 2.70 2.89 1z8mA22 GLU 75 H 0.01 0.44 -0.69 -0.55 8.60 7.82 1z8mA22 GLU 75 HA 0.00 -0.05 0.71 -0.75 4.29 4.20 1z8mA22 GLU 75 HB2 0.01 -0.09 -0.28 -0.04 2.09 1.69 1z8mA22 GLU 75 HB3 0.00 0.02 -0.12 -0.04 1.99 1.86 1z8mA22 GLU 75 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.29 1z8mA22 GLU 75 HG3 0.00 0.17 -0.62 -0.04 2.34 1.85 1z8mA22 LEU 76 H 0.00 0.53 0.19 -0.55 8.37 8.55 1z8mA22 LEU 76 HA 0.06 0.05 1.04 -0.75 4.35 4.76 1z8mA22 LEU 76 HB2 0.04 -0.07 -0.05 -0.04 1.64 1.52 1z8mA22 LEU 76 HB3 -0.00 0.31 0.12 -0.04 1.64 2.03 1z8mA22 LEU 76 HG 0.25 0.20 0.20 -0.04 1.64 2.24 1z8mA22 LEU 76 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 1z8mA22 LEU 76 HD23 -0.05 -0.05 -0.28 -0.04 0.89 0.48 1z8mA22 ILE 77 H 0.09 0.44 0.19 -0.55 8.25 8.42 1z8mA22 ILE 77 HA -0.01 0.05 0.95 -0.75 4.18 4.42 1z8mA22 ILE 77 HB 0.01 0.01 -0.13 -0.04 1.89 1.74 1z8mA22 ILE 77 HG12 0.04 0.04 -0.17 -0.04 1.49 1.36 1z8mA22 ILE 77 HG13 0.06 -0.03 0.03 -0.04 1.21 1.23 1z8mA22 ILE 77 HG23 0.01 0.02 -0.44 -0.04 0.93 0.48 1z8mA22 ILE 77 HD13 0.06 -0.01 -0.31 -0.04 0.88 0.58 1z8mA22 LEU 78 H -0.08 0.30 0.08 -0.55 8.37 8.12 1z8mA22 LEU 78 HA -0.02 0.09 0.77 -0.75 4.35 4.43 1z8mA22 LEU 78 HB2 -0.40 0.07 0.31 -0.04 1.64 1.57 1z8mA22 LEU 78 HB3 -0.60 -0.04 0.02 -0.04 1.64 0.97 1z8mA22 LEU 78 HG -0.19 -0.04 0.11 -0.04 1.64 1.48 1z8mA22 LEU 78 HD13 -0.45 0.00 -0.00 -0.04 0.93 0.44 1z8mA22 LEU 78 HD23 -0.18 0.00 -0.09 -0.04 0.89 0.58 1z8mA22 LEU 79 H 0.02 0.61 0.57 -0.55 8.37 9.02 1z8mA22 LEU 79 HA 0.00 0.02 0.75 -0.75 4.35 4.36 1z8mA22 LEU 79 HB2 0.00 0.06 -0.21 -0.04 1.64 1.45 1z8mA22 LEU 79 HB3 -0.08 -0.07 0.08 -0.04 1.64 1.54 1z8mA22 LEU 79 HG -0.10 -0.10 -0.02 -0.04 1.64 1.38 1z8mA22 LEU 79 HD13 0.14 0.02 -0.21 -0.04 0.93 0.83 1z8mA22 LEU 79 HD23 -0.86 0.00 -0.09 -0.04 0.89 -0.10 1z8mA22 ARG 80 H 0.05 0.51 0.37 -0.55 8.46 8.84 1z8mA22 ARG 80 HA 0.38 0.04 0.49 -0.75 4.34 4.50 1z8mA22 ARG 80 HB2 0.03 0.05 -0.01 -0.04 1.90 1.93 1z8mA22 ARG 80 HB3 0.06 -0.06 -0.31 -0.04 1.80 1.45 1z8mA22 ARG 80 HG2 -0.01 0.01 -0.17 -0.04 1.67 1.46 1z8mA22 ARG 80 HG3 -0.05 -0.05 -0.05 -0.04 1.67 1.48 1z8mA22 ARG 80 HD2 -0.24 0.00 -0.19 -0.04 3.22 2.75 1z8mA22 ARG 80 HD3 -0.10 0.07 -0.39 -0.04 3.22 2.76 1z8mA22 LEU 81 H 0.04 0.19 0.13 -0.55 8.37 8.19 1z8mA22 LEU 81 HA 0.07 0.13 1.07 -0.75 4.35 4.86 1z8mA22 LEU 81 HB2 0.12 -0.03 -0.05 -0.04 1.64 1.63 1z8mA22 LEU 81 HB3 -0.13 0.08 -0.01 -0.04 1.64 1.54 1z8mA22 LEU 81 HG 0.04 -0.03 -0.02 -0.04 1.64 1.59 1z8mA22 LEU 81 HD13 -0.17 0.05 -0.15 -0.04 0.93 0.63 1z8mA22 LEU 81 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.95 1z8mA22 GLY 82 H -0.06 0.42 0.24 -0.55 8.43 8.48 1z8mA22 GLY 82 HA2 -0.17 0.21 0.83 -0.51 4.01 4.38 1z8mA22 GLY 82 HA3 -0.18 0.03 0.36 -0.51 4.01 3.70 1z8mA22 SER 83 H -0.10 0.08 0.26 -0.55 8.46 8.15 1z8mA22 SER 83 HA -0.02 0.19 0.61 -0.75 4.49 4.53 1z8mA22 SER 83 HB2 0.03 -0.11 0.03 -0.04 3.95 3.86 1z8mA22 SER 83 HB3 0.09 0.06 0.13 -0.04 3.93 4.17 1z8mA22 HIS 84 H 0.11 0.27 0.01 -0.55 8.41 8.26 1z8mA22 HIS 84 HA 0.13 0.10 0.35 -0.75 4.63 4.45 1z8mA22 HIS 84 HB2 -0.02 0.03 0.12 -0.04 3.26 3.35 1z8mA22 HIS 84 HB3 0.00 0.06 -0.02 -0.04 3.20 3.19 1z8mA22 HIS 84 HD2 -0.10 0.11 0.03 -0.04 6.97 6.97 1z8mA22 HIS 84 HE1 -0.52 0.02 0.01 -0.04 7.75 7.22 1z8mA22 SER 85 H 0.11 -0.00 -0.31 -0.55 8.46 7.71 1z8mA22 SER 85 HA 0.10 0.24 0.59 -0.75 4.49 4.67 1z8mA22 SER 85 HB2 0.05 -0.01 -0.03 -0.04 3.95 3.92 1z8mA22 SER 85 HB3 0.04 0.08 0.04 -0.04 3.93 4.06 1z8mA22 GLU 86 H 0.02 -0.11 -0.31 -0.55 8.60 7.65 1z8mA22 GLU 86 HA -0.01 0.21 0.55 -0.75 4.29 4.28 1z8mA22 GLU 86 HB2 -0.06 -0.09 0.16 -0.04 2.09 2.07 1z8mA22 GLU 86 HB3 -0.11 -0.12 0.22 -0.04 1.99 1.93 1z8mA22 GLU 86 HG2 -0.05 0.07 0.01 -0.04 2.34 2.34 1z8mA22 GLU 86 HG3 -0.06 0.05 0.01 -0.04 2.34 2.30 1z8mA22 LEU 87 H -0.12 0.18 0.17 -0.55 8.37 8.04 1z8mA22 LEU 87 HA -0.26 0.10 0.44 -0.75 4.35 3.88 1z8mA22 LEU 87 HB2 -0.34 0.03 -0.02 -0.04 1.64 1.26 1z8mA22 LEU 87 HB3 -0.67 0.02 -0.01 -0.04 1.64 0.94 1z8mA22 LEU 87 HG -0.31 -0.14 0.07 -0.04 1.64 1.22 1z8mA22 LEU 87 HD13 -0.25 -0.02 -0.08 -0.04 0.93 0.54 1z8mA22 LEU 87 HD23 -0.90 0.01 -0.07 -0.04 0.89 -0.11 1z8mA22 PHE 88 H 0.06 0.11 -0.34 -0.55 8.34 7.60 1z8mA22 PHE 88 HA 0.02 0.17 0.62 -0.75 4.62 4.67 1z8mA22 PHE 88 HB2 -0.01 -0.11 0.15 -0.04 3.15 3.14 1z8mA22 PHE 88 HB3 0.23 0.00 0.10 -0.04 3.06 3.36 1z8mA22 PHE 88 HD2 -0.17 -0.02 -0.05 -0.04 7.28 6.99 1z8mA22 PHE 88 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.24 1z8mA22 PHE 88 HZ 0.02 -0.00 -0.04 -0.04 7.32 7.26