============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 12 1.000 -1.240 2.836 -3.262 -99.200 -91.000 PHE 33 1.000 -7.015 0.741 -0.269 -99.200 -91.000 TYR 34 0.840 -10.734 8.498 -0.349 -99.200 -91.000 PHE 36 1.000 -3.384 3.575 6.732 -99.200 -91.000 TRP 37 1.040 -10.906 6.447 11.096 -99.200 -91.000 TRP6 37 1.020 -12.558 7.059 12.728 -99.200 -91.000 TYR 41 0.840 -10.156 2.829 11.242 -99.200 -91.000 HIS 69 0.900 11.100 -9.540 -8.876 -99.200 -91.000 HIS 70 0.900 15.383 -7.403 -2.356 -99.200 -91.000 PHE 76 1.000 3.967 1.250 -7.387 -99.200 -91.000 HIS 80 0.900 5.857 10.962 -11.298 -99.200 -91.000 HIS 95 0.900 13.969 -10.183 5.237 -99.200 -91.000 TRP 110 1.040 1.801 -13.042 6.611 -99.200 -91.000 TRP6 110 1.020 3.173 -12.257 4.806 -99.200 -91.000 PHE 118 1.000 4.691 0.872 2.953 -99.200 -91.000 HIS 123 0.900 2.570 8.660 11.929 -99.200 -91.000 TRP 127 1.040 10.712 9.541 5.044 -99.200 -91.000 TRP6 127 1.020 11.575 7.474 4.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ls8A6 SER 1 H -0.21 0.00 0.12 -0.55 8.46 7.82 1ls8A6 SER 1 HA -0.20 -0.04 0.25 -0.75 4.49 3.74 1ls8A6 SER 1 HB2 -0.13 -0.10 0.08 -0.04 3.95 3.77 1ls8A6 SER 1 HB3 -0.12 0.11 0.13 -0.04 3.93 4.00 1ls8A6 GLN 2 H -0.33 0.17 0.14 -0.55 8.47 7.91 1ls8A6 GLN 2 HA -0.31 0.18 0.67 -0.75 4.36 4.15 1ls8A6 GLN 2 HB2 -0.16 -0.02 0.08 -0.04 2.15 2.01 1ls8A6 GLN 2 HB3 -0.12 0.13 0.09 -0.04 2.02 2.08 1ls8A6 GLN 2 HG2 -0.09 0.10 0.11 -0.04 2.40 2.48 1ls8A6 GLN 2 HG3 -0.89 -0.02 0.06 -0.04 2.39 1.50 1ls8A6 GLN 2 HE21 -0.83 -0.05 0.02 -0.04 6.97 6.07 1ls8A6 GLN 2 HE22 -0.21 0.02 0.05 -0.04 7.69 7.51 1ls8A6 GLU 3 H -0.15 -0.03 -0.19 -0.55 8.60 7.68 1ls8A6 GLU 3 HA -0.09 0.19 0.18 -0.75 4.29 3.81 1ls8A6 GLU 3 HB2 -0.09 0.01 0.07 -0.04 2.09 2.05 1ls8A6 GLU 3 HB3 -0.09 -0.03 0.11 -0.04 1.99 1.94 1ls8A6 GLU 3 HG2 -0.09 0.05 -0.10 -0.04 2.34 2.16 1ls8A6 GLU 3 HG3 -0.08 0.04 0.02 -0.04 2.34 2.28 1ls8A6 VAL 4 H -0.10 0.03 -0.06 -0.55 8.24 7.56 1ls8A6 VAL 4 HA -0.11 0.14 0.29 -0.75 4.13 3.70 1ls8A6 VAL 4 HB -0.06 -0.09 0.01 -0.04 2.12 1.93 1ls8A6 VAL 4 HG13 0.05 0.01 -0.29 -0.04 0.97 0.70 1ls8A6 VAL 4 HG23 -0.04 0.07 -0.10 -0.04 0.95 0.84 1ls8A6 MET 5 H -0.09 0.15 -0.69 -0.55 8.47 7.29 1ls8A6 MET 5 HA 0.02 0.02 0.37 -0.75 4.52 4.17 1ls8A6 MET 5 HB2 -0.09 0.12 0.09 -0.04 2.15 2.23 1ls8A6 MET 5 HB3 -0.01 0.03 -0.02 -0.04 2.03 1.99 1ls8A6 MET 5 HG2 -0.07 -0.06 -0.01 -0.04 2.63 2.45 1ls8A6 MET 5 HG3 -0.06 0.01 0.00 -0.04 2.56 2.47 1ls8A6 MET 5 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.99 1ls8A6 LYS 6 H -0.06 0.38 -0.10 -0.55 8.42 8.08 1ls8A6 LYS 6 HA -0.05 0.03 0.57 -0.75 4.32 4.12 1ls8A6 LYS 6 HB2 -0.05 0.01 0.11 -0.04 1.87 1.90 1ls8A6 LYS 6 HB3 -0.06 0.07 0.22 -0.04 1.79 1.97 1ls8A6 LYS 6 HG2 -0.06 0.02 -0.22 -0.04 1.46 1.16 1ls8A6 LYS 6 HG3 -0.05 -0.00 -0.04 -0.04 1.46 1.33 1ls8A6 LYS 6 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.62 1ls8A6 LYS 6 HD3 -0.05 -0.06 -0.01 -0.04 1.68 1.51 1ls8A6 LYS 6 HE2 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1ls8A6 LYS 6 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.87 1ls8A6 ASN 7 H -0.07 0.42 -0.31 -0.55 8.53 8.02 1ls8A6 ASN 7 HA -0.09 -0.02 0.09 -0.75 4.76 3.98 1ls8A6 ASN 7 HB2 -0.20 -0.01 -0.07 -0.04 2.88 2.56 1ls8A6 ASN 7 HB3 -0.30 0.08 0.01 -0.04 2.79 2.54 1ls8A6 ASN 7 HD21 -0.49 -0.03 -0.03 -0.04 7.03 6.43 1ls8A6 ASN 7 HD22 -0.60 -0.02 -0.00 -0.04 7.74 7.08 1ls8A6 LEU 8 H 0.06 0.32 -0.38 -0.55 8.37 7.82 1ls8A6 LEU 8 HA 0.30 0.07 0.60 -0.75 4.35 4.57 1ls8A6 LEU 8 HB2 0.20 0.10 0.17 -0.04 1.64 2.07 1ls8A6 LEU 8 HB3 0.33 -0.15 0.11 -0.04 1.64 1.89 1ls8A6 LEU 8 HG 0.20 0.16 -0.02 -0.04 1.64 1.94 1ls8A6 LEU 8 HD13 0.23 -0.03 -0.05 -0.04 0.93 1.05 1ls8A6 LEU 8 HD23 0.22 -0.01 -0.05 -0.04 0.89 1.02 1ls8A6 SER 9 H 0.16 0.14 0.05 -0.55 8.46 8.27 1ls8A6 SER 9 HA 0.18 -0.14 0.28 -0.75 4.49 4.05 1ls8A6 SER 9 HB2 -0.00 0.27 -0.17 -0.04 3.95 4.00 1ls8A6 SER 9 HB3 0.02 -0.02 0.20 -0.04 3.93 4.09 1ls8A6 LEU 10 H 0.14 -0.01 -0.40 -0.55 8.37 7.54 1ls8A6 LEU 10 HA 0.06 0.24 0.71 -0.75 4.35 4.61 1ls8A6 LEU 10 HB2 -0.02 -0.16 0.19 -0.04 1.64 1.60 1ls8A6 LEU 10 HB3 -0.00 0.03 0.15 -0.04 1.64 1.77 1ls8A6 LEU 10 HG 0.07 0.32 -0.02 -0.04 1.64 1.96 1ls8A6 LEU 10 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 1ls8A6 LEU 10 HD23 -0.04 0.00 0.05 -0.04 0.89 0.86 1ls8A6 ASN 11 H -0.02 0.25 0.10 -0.55 8.53 8.32 1ls8A6 ASN 11 HA 0.03 -0.02 0.36 -0.75 4.76 4.37 1ls8A6 ASN 11 HB2 -0.10 0.07 0.05 -0.04 2.88 2.86 1ls8A6 ASN 11 HB3 -0.03 0.02 0.03 -0.04 2.79 2.77 1ls8A6 ASN 11 HD21 -0.12 0.05 0.06 -0.04 7.03 6.98 1ls8A6 ASN 11 HD22 -0.06 0.05 0.03 -0.04 7.74 7.72 1ls8A6 PHE 12 H 0.24 0.03 -0.61 -0.55 8.34 7.45 1ls8A6 PHE 12 HA 0.18 0.08 0.22 -0.75 4.62 4.35 1ls8A6 PHE 12 HB2 0.24 -0.05 0.02 -0.04 3.15 3.32 1ls8A6 PHE 12 HB3 0.14 0.04 -0.03 -0.04 3.06 3.16 1ls8A6 PHE 12 HD2 0.22 -0.00 -0.23 -0.04 7.28 7.23 1ls8A6 PHE 12 HE2 0.14 0.01 -0.04 -0.04 7.38 7.45 1ls8A6 PHE 12 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 1ls8A6 GLY 13 H 0.26 0.23 -0.20 -0.55 8.43 8.17 1ls8A6 GLY 13 HA2 0.10 0.16 0.84 -0.51 4.01 4.61 1ls8A6 GLY 13 HA3 0.17 0.08 0.26 -0.51 4.01 4.01 1ls8A6 LYS 14 H 0.09 0.28 -0.03 -0.55 8.42 8.21 1ls8A6 LYS 14 HA 0.03 0.07 0.46 -0.75 4.32 4.13 1ls8A6 LYS 14 HB2 0.05 0.25 -0.01 -0.04 1.87 2.12 1ls8A6 LYS 14 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.71 1ls8A6 LYS 14 HG2 0.02 -0.02 0.02 -0.04 1.46 1.43 1ls8A6 LYS 14 HG3 0.03 0.03 0.03 -0.04 1.46 1.50 1ls8A6 LYS 14 HD2 0.02 -0.01 -0.11 -0.04 1.69 1.55 1ls8A6 LYS 14 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.57 1ls8A6 LYS 14 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1ls8A6 LYS 14 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1ls8A6 ALA 15 H 0.03 0.59 -0.09 -0.55 8.40 8.38 1ls8A6 ALA 15 HA -0.00 0.05 0.51 -0.75 4.34 4.14 1ls8A6 ALA 15 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 1ls8A6 LEU 16 H -0.00 0.39 -0.77 -0.55 8.37 7.44 1ls8A6 LEU 16 HA -0.03 0.07 0.61 -0.75 4.35 4.24 1ls8A6 LEU 16 HB2 -0.09 0.11 0.15 -0.04 1.64 1.77 1ls8A6 LEU 16 HB3 -0.10 -0.00 -0.03 -0.04 1.64 1.46 1ls8A6 LEU 16 HG -0.10 -0.11 -0.01 -0.04 1.64 1.37 1ls8A6 LEU 16 HD13 -0.02 0.04 -0.03 -0.04 0.93 0.87 1ls8A6 LEU 16 HD23 -0.62 -0.00 -0.07 -0.04 0.89 0.16 1ls8A6 ASP 17 H -0.02 0.41 -0.16 -0.55 8.40 8.08 1ls8A6 ASP 17 HA -0.02 -0.01 0.30 -0.75 4.63 4.15 1ls8A6 ASP 17 HB2 -0.01 0.18 0.10 -0.04 2.71 2.94 1ls8A6 ASP 17 HB3 -0.01 -0.00 0.02 -0.04 2.70 2.67 1ls8A6 GLU 18 H -0.01 0.14 -0.73 -0.55 8.60 7.45 1ls8A6 GLU 18 HA -0.01 0.08 0.50 -0.75 4.29 4.11 1ls8A6 GLU 18 HB2 -0.01 0.09 0.16 -0.04 2.09 2.29 1ls8A6 GLU 18 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 1ls8A6 GLU 18 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1ls8A6 GLU 18 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1ls8A6 CYS 19 H -0.01 0.58 -0.01 -0.55 8.50 8.51 1ls8A6 CYS 19 HA 0.00 0.03 0.41 -0.75 4.58 4.26 1ls8A6 CYS 19 HB2 -0.01 0.12 0.20 -0.04 2.97 3.24 1ls8A6 CYS 19 HB3 0.01 -0.08 0.01 -0.04 2.97 2.87 1ls8A6 LYS 20 H -0.01 0.66 -0.29 -0.55 8.42 8.23 1ls8A6 LYS 20 HA -0.00 -0.08 0.45 -0.75 4.32 3.93 1ls8A6 LYS 20 HB2 -0.02 0.08 -0.00 -0.04 1.87 1.88 1ls8A6 LYS 20 HB3 -0.01 -0.06 -0.17 -0.04 1.79 1.51 1ls8A6 LYS 20 HG2 -0.02 -0.11 -0.13 -0.04 1.46 1.16 1ls8A6 LYS 20 HG3 -0.03 0.04 -0.09 -0.04 1.46 1.34 1ls8A6 LYS 20 HD2 -0.09 -0.04 -0.26 -0.04 1.69 1.25 1ls8A6 LYS 20 HD3 -0.04 -0.01 -0.64 -0.04 1.68 0.95 1ls8A6 LYS 20 HE2 -0.03 0.03 -0.19 -0.04 2.99 2.76 1ls8A6 LYS 20 HE3 -0.04 -0.01 -0.27 -0.04 2.99 2.63 1ls8A6 LYS 21 H -0.01 0.59 -0.12 -0.55 8.42 8.33 1ls8A6 LYS 21 HA -0.00 0.02 0.46 -0.75 4.32 4.04 1ls8A6 LYS 21 HB2 -0.00 0.00 0.14 -0.04 1.87 1.97 1ls8A6 LYS 21 HB3 -0.00 0.08 0.16 -0.04 1.79 1.99 1ls8A6 LYS 21 HG2 -0.00 -0.03 0.09 -0.04 1.46 1.49 1ls8A6 LYS 21 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 1ls8A6 LYS 21 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.57 1ls8A6 LYS 21 HD3 -0.00 0.07 -0.31 -0.04 1.68 1.40 1ls8A6 LYS 21 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.96 1ls8A6 LYS 21 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1ls8A6 GLU 22 H -0.00 0.53 -0.21 -0.55 8.60 8.38 1ls8A6 GLU 22 HA 0.00 0.03 0.40 -0.75 4.29 3.97 1ls8A6 GLU 22 HB2 0.00 -0.01 0.21 -0.04 2.09 2.25 1ls8A6 GLU 22 HB3 0.00 -0.04 -0.06 -0.04 1.99 1.86 1ls8A6 GLU 22 HG2 -0.00 0.02 0.00 -0.04 2.34 2.32 1ls8A6 GLU 22 HG3 0.00 -0.08 -0.14 -0.04 2.34 2.08 1ls8A6 MET 23 H 0.01 0.56 -0.01 -0.55 8.47 8.48 1ls8A6 MET 23 HA 0.01 0.12 0.61 -0.75 4.52 4.50 1ls8A6 MET 23 HB2 0.01 0.02 -0.00 -0.04 2.15 2.14 1ls8A6 MET 23 HB3 0.01 -0.05 0.05 -0.04 2.03 2.00 1ls8A6 MET 23 HG2 0.01 0.02 -0.04 -0.04 2.63 2.58 1ls8A6 MET 23 HG3 0.01 0.02 0.00 -0.04 2.56 2.55 1ls8A6 MET 23 HE3 0.02 -0.02 -0.04 -0.04 2.10 2.02 1ls8A6 THR 24 H 0.00 0.14 -0.55 -0.55 8.28 7.32 1ls8A6 THR 24 HA 0.00 0.12 0.37 -0.75 4.39 4.13 1ls8A6 THR 24 HB 0.00 0.04 0.22 -0.04 4.32 4.55 1ls8A6 THR 24 HG23 0.00 -0.03 0.08 -0.04 1.22 1.23 1ls8A6 LEU 25 H 0.00 0.37 0.12 -0.55 8.37 8.31 1ls8A6 LEU 25 HA 0.01 0.12 0.67 -0.75 4.35 4.40 1ls8A6 LEU 25 HB2 0.01 -0.01 0.06 -0.04 1.64 1.65 1ls8A6 LEU 25 HB3 0.02 -0.20 0.17 -0.04 1.64 1.60 1ls8A6 LEU 25 HG 0.01 0.09 -0.07 -0.04 1.64 1.63 1ls8A6 LEU 25 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 1ls8A6 LEU 25 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 1ls8A6 THR 26 H 0.01 0.11 0.18 -0.55 8.28 8.04 1ls8A6 THR 26 HA 0.00 0.30 0.78 -0.75 4.39 4.72 1ls8A6 THR 26 HB 0.01 0.00 0.11 -0.04 4.32 4.39 1ls8A6 THR 26 HG23 0.01 0.07 -0.18 -0.04 1.22 1.08 1ls8A6 ASP 27 H -0.00 0.29 0.12 -0.55 8.40 8.27 1ls8A6 ASP 27 HA -0.02 0.12 0.33 -0.75 4.63 4.30 1ls8A6 ASP 27 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 1ls8A6 ASP 27 HB3 -0.02 0.05 0.07 -0.04 2.70 2.76 1ls8A6 ALA 28 H 0.01 0.06 -0.85 -0.55 8.40 7.07 1ls8A6 ALA 28 HA 0.02 0.15 0.28 -0.75 4.34 4.04 1ls8A6 ALA 28 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 1ls8A6 ILE 29 H 0.03 0.30 -0.22 -0.55 8.25 7.82 1ls8A6 ILE 29 HA 0.17 0.03 0.51 -0.75 4.18 4.14 1ls8A6 ILE 29 HB 0.25 0.02 0.04 -0.04 1.89 2.16 1ls8A6 ILE 29 HG12 -0.02 0.16 0.05 -0.04 1.49 1.63 1ls8A6 ILE 29 HG13 -0.17 0.07 -0.20 -0.04 1.21 0.87 1ls8A6 ILE 29 HG23 0.10 -0.01 -0.11 -0.04 0.93 0.87 1ls8A6 ILE 29 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.76 1ls8A6 ASN 30 H -0.01 0.39 -0.42 -0.55 8.53 7.95 1ls8A6 ASN 30 HA -0.03 0.08 0.43 -0.75 4.76 4.49 1ls8A6 ASN 30 HB2 -0.07 -0.06 0.10 -0.04 2.88 2.81 1ls8A6 ASN 30 HB3 -0.10 0.07 0.01 -0.04 2.79 2.74 1ls8A6 ASN 30 HD21 -0.22 0.04 0.14 -0.04 7.03 6.95 1ls8A6 ASN 30 HD22 0.12 0.01 0.01 -0.04 7.74 7.84 1ls8A6 GLU 31 H 0.06 0.19 -0.49 -0.55 8.60 7.81 1ls8A6 GLU 31 HA 0.03 0.16 0.69 -0.75 4.29 4.42 1ls8A6 GLU 31 HB2 0.07 0.10 0.13 -0.04 2.09 2.34 1ls8A6 GLU 31 HB3 0.08 0.02 0.09 -0.04 1.99 2.13 1ls8A6 GLU 31 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.30 1ls8A6 GLU 31 HG3 -0.02 -0.03 -0.09 -0.04 2.34 2.16 1ls8A6 ASP 32 H 0.20 0.10 -0.17 -0.55 8.40 7.99 1ls8A6 ASP 32 HA 0.23 0.12 0.55 -0.75 4.63 4.78 1ls8A6 ASP 32 HB2 0.34 0.06 0.22 -0.04 2.71 3.29 1ls8A6 ASP 32 HB3 0.15 0.01 -0.06 -0.04 2.70 2.77 1ls8A6 PHE 33 H 0.56 0.46 0.05 -0.55 8.34 8.86 1ls8A6 PHE 33 HA 0.19 0.01 0.20 -0.75 4.62 4.27 1ls8A6 PHE 33 HB2 0.29 0.03 0.02 -0.04 3.15 3.44 1ls8A6 PHE 33 HB3 0.25 0.02 -0.02 -0.04 3.06 3.27 1ls8A6 PHE 33 HD2 0.23 0.04 0.02 -0.04 7.28 7.52 1ls8A6 PHE 33 HE2 0.14 -0.07 -0.02 -0.04 7.38 7.39 1ls8A6 PHE 33 HZ 0.05 -0.02 -0.09 -0.04 7.32 7.23 1ls8A6 TYR 34 H 0.46 0.10 -0.89 -0.55 8.29 7.41 1ls8A6 TYR 34 HA 0.15 0.06 0.66 -0.75 4.56 4.68 1ls8A6 TYR 34 HB2 0.12 0.05 0.04 -0.04 3.06 3.22 1ls8A6 TYR 34 HB3 0.07 -0.07 0.01 -0.04 2.98 2.96 1ls8A6 TYR 34 HD2 0.09 -0.08 -0.04 -0.04 7.15 7.09 1ls8A6 TYR 34 HE2 0.05 -0.03 0.01 -0.04 6.85 6.84 1ls8A6 ASN 35 H 0.04 0.07 0.14 -0.55 8.53 8.24 1ls8A6 ASN 35 HA 0.06 -0.05 0.40 -0.75 4.76 4.42 1ls8A6 ASN 35 HB2 -0.05 -0.14 0.11 -0.04 2.88 2.77 1ls8A6 ASN 35 HB3 -0.11 0.13 0.13 -0.04 2.79 2.89 1ls8A6 ASN 35 HD21 -0.24 0.58 0.09 -0.04 7.03 7.41 1ls8A6 ASN 35 HD22 -0.26 -0.05 0.01 -0.04 7.74 7.40 1ls8A6 PHE 36 H 0.28 0.11 0.03 -0.55 8.34 8.21 1ls8A6 PHE 36 HA 0.13 0.13 0.24 -0.75 4.62 4.36 1ls8A6 PHE 36 HB2 0.05 -0.02 0.04 -0.04 3.15 3.18 1ls8A6 PHE 36 HB3 0.07 0.01 -0.15 -0.04 3.06 2.95 1ls8A6 PHE 36 HD2 0.05 0.01 -0.05 -0.04 7.28 7.25 1ls8A6 PHE 36 HE2 0.00 -0.02 0.01 -0.04 7.38 7.33 1ls8A6 PHE 36 HZ -0.02 -0.00 -0.04 -0.04 7.32 7.22 1ls8A6 TRP 37 H 0.07 0.03 -0.85 -0.55 7.97 6.67 1ls8A6 TRP 37 HA -0.11 0.00 0.27 -0.75 4.62 4.03 1ls8A6 TRP 37 HB2 -0.60 0.10 0.20 -0.04 3.23 2.88 1ls8A6 TRP 37 HB3 -0.17 -0.07 0.10 -0.04 3.23 3.04 1ls8A6 TRP 37 HD1 -0.86 0.28 -0.02 -0.04 7.22 6.58 1ls8A6 TRP 37 HE1 -0.25 0.04 0.04 -0.04 10.20 9.99 1ls8A6 TRP 37 HE3 -0.03 -0.04 -0.02 -0.04 7.59 7.46 1ls8A6 TRP 37 HZ2 0.01 -0.01 -0.00 -0.04 7.44 7.40 1ls8A6 TRP 37 HZ3 0.02 -0.03 -0.02 -0.04 7.13 7.06 1ls8A6 TRP 37 HH2 0.03 -0.03 -0.01 -0.04 7.19 7.13 1ls8A6 LYS 38 H 0.28 0.42 0.41 -0.55 8.42 8.97 1ls8A6 LYS 38 HA 0.12 0.18 0.73 -0.75 4.32 4.60 1ls8A6 LYS 38 HB2 0.12 0.04 0.00 -0.04 1.87 1.99 1ls8A6 LYS 38 HB3 0.24 0.01 -0.27 -0.04 1.79 1.73 1ls8A6 LYS 38 HG2 0.20 -0.07 -0.11 -0.04 1.46 1.44 1ls8A6 LYS 38 HG3 0.11 -0.20 -0.12 -0.04 1.46 1.20 1ls8A6 LYS 38 HD2 0.26 0.04 -0.08 -0.04 1.69 1.86 1ls8A6 LYS 38 HD3 0.12 0.03 -0.14 -0.04 1.68 1.64 1ls8A6 LYS 38 HE2 0.10 -0.03 -0.04 -0.04 2.99 2.98 1ls8A6 LYS 38 HE3 0.17 0.04 -0.07 -0.04 2.99 3.09 1ls8A6 GLU 39 H 0.03 0.16 0.12 -0.55 8.60 8.37 1ls8A6 GLU 39 HA 0.06 0.16 0.33 -0.75 4.29 4.08 1ls8A6 GLU 39 HB2 -0.03 0.04 0.07 -0.04 2.09 2.13 1ls8A6 GLU 39 HB3 -0.08 0.03 0.11 -0.04 1.99 2.01 1ls8A6 GLU 39 HG2 0.01 -0.14 0.06 -0.04 2.34 2.23 1ls8A6 GLU 39 HG3 -0.00 0.04 -0.17 -0.04 2.34 2.17 1ls8A6 GLY 40 H 0.06 0.01 -0.24 -0.55 8.43 7.71 1ls8A6 GLY 40 HA2 0.01 0.12 0.46 -0.51 4.01 4.09 1ls8A6 GLY 40 HA3 0.02 -0.02 0.22 -0.51 4.01 3.73 1ls8A6 TYR 41 H 0.16 0.38 -0.45 -0.55 8.29 7.84 1ls8A6 TYR 41 HA -0.16 0.04 0.63 -0.75 4.56 4.31 1ls8A6 TYR 41 HB2 -0.03 -0.15 0.14 -0.04 3.06 2.98 1ls8A6 TYR 41 HB3 -0.00 0.30 0.33 -0.04 2.98 3.57 1ls8A6 TYR 41 HD2 -0.51 -0.01 -0.06 -0.04 7.15 6.52 1ls8A6 TYR 41 HE2 -0.78 -0.03 -0.04 -0.04 6.85 5.96 1ls8A6 GLU 42 H -0.25 0.28 0.09 -0.55 8.60 8.18 1ls8A6 GLU 42 HA -0.15 0.10 0.80 -0.75 4.29 4.29 1ls8A6 GLU 42 HB2 -0.11 0.05 0.05 -0.04 2.09 2.04 1ls8A6 GLU 42 HB3 -0.17 -0.04 0.07 -0.04 1.99 1.81 1ls8A6 GLU 42 HG2 -0.12 0.10 -0.03 -0.04 2.34 2.25 1ls8A6 GLU 42 HG3 -0.08 0.00 0.03 -0.04 2.34 2.26 1ls8A6 ILE 43 H -0.20 0.18 0.07 -0.55 8.25 7.75 1ls8A6 ILE 43 HA -0.35 0.03 0.47 -0.75 4.18 3.58 1ls8A6 ILE 43 HB -0.13 0.01 0.11 -0.04 1.89 1.83 1ls8A6 ILE 43 HG12 0.05 -0.02 0.03 -0.04 1.49 1.51 1ls8A6 ILE 43 HG13 -0.04 0.15 -0.00 -0.04 1.21 1.27 1ls8A6 ILE 43 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1ls8A6 ILE 43 HD13 -0.22 0.02 -0.10 -0.04 0.88 0.54 1ls8A6 LYS 44 H -0.20 0.10 0.20 -0.55 8.42 7.96 1ls8A6 LYS 44 HA -0.13 0.21 0.50 -0.75 4.32 4.15 1ls8A6 LYS 44 HB2 -0.24 0.08 0.11 -0.04 1.87 1.78 1ls8A6 LYS 44 HB3 -0.11 -0.05 0.05 -0.04 1.79 1.64 1ls8A6 LYS 44 HG2 -0.15 0.08 0.00 -0.04 1.46 1.35 1ls8A6 LYS 44 HG3 -0.14 -0.00 0.03 -0.04 1.46 1.31 1ls8A6 LYS 44 HD2 -0.07 -0.01 0.12 -0.04 1.69 1.69 1ls8A6 LYS 44 HD3 -0.07 0.00 0.03 -0.04 1.68 1.60 1ls8A6 LYS 44 HE2 -0.06 0.02 -0.00 -0.04 2.99 2.90 1ls8A6 LYS 44 HE3 -0.06 -0.03 -0.09 -0.04 2.99 2.77 1ls8A6 ASN 45 H -0.04 0.01 -0.02 -0.55 8.53 7.93 1ls8A6 ASN 45 HA -0.01 0.14 0.70 -0.75 4.76 4.84 1ls8A6 ASN 45 HB2 0.03 0.03 -0.01 -0.04 2.88 2.89 1ls8A6 ASN 45 HB3 0.03 -0.31 0.08 -0.04 2.79 2.54 1ls8A6 ASN 45 HD21 0.08 0.00 -0.14 -0.04 7.03 6.93 1ls8A6 ASN 45 HD22 0.05 0.01 -0.17 -0.04 7.74 7.58 1ls8A6 ARG 46 H 0.01 0.00 0.17 -0.55 8.46 8.09 1ls8A6 ARG 46 HA 0.01 0.27 0.50 -0.75 4.34 4.37 1ls8A6 ARG 46 HB2 0.03 -0.13 0.02 -0.04 1.90 1.77 1ls8A6 ARG 46 HB3 0.01 0.15 0.03 -0.04 1.80 1.95 1ls8A6 ARG 46 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.60 1ls8A6 ARG 46 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.61 1ls8A6 ARG 46 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1ls8A6 ARG 46 HD3 0.01 0.06 0.01 -0.04 3.22 3.25 1ls8A6 GLU 47 H 0.03 -0.00 0.12 -0.55 8.60 8.21 1ls8A6 GLU 47 HA 0.05 0.14 0.26 -0.75 4.29 3.98 1ls8A6 GLU 47 HB2 0.06 -0.05 0.11 -0.04 2.09 2.17 1ls8A6 GLU 47 HB3 0.05 0.06 0.10 -0.04 1.99 2.16 1ls8A6 GLU 47 HG2 0.03 0.07 0.08 -0.04 2.34 2.48 1ls8A6 GLU 47 HG3 0.03 0.10 0.07 -0.04 2.34 2.50 1ls8A6 THR 48 H 0.09 0.04 -0.36 -0.55 8.28 7.51 1ls8A6 THR 48 HA 0.36 0.08 0.39 -0.75 4.39 4.47 1ls8A6 THR 48 HB 0.07 0.00 -0.06 -0.04 4.32 4.28 1ls8A6 THR 48 HG23 -0.14 0.05 -0.13 -0.04 1.22 0.96 1ls8A6 GLY 49 H 0.03 0.18 -0.17 -0.55 8.43 7.93 1ls8A6 GLY 49 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 1ls8A6 GLY 49 HA3 0.03 0.10 0.29 -0.51 4.01 3.91 1ls8A6 CYS 50 H 0.06 0.34 -0.40 -0.55 8.50 7.96 1ls8A6 CYS 50 HA 0.06 0.07 0.52 -0.75 4.58 4.48 1ls8A6 CYS 50 HB2 0.05 0.00 0.05 -0.04 2.97 3.03 1ls8A6 CYS 50 HB3 0.04 0.07 -0.02 -0.04 2.97 3.03 1ls8A6 ALA 51 H 0.10 0.61 -0.03 -0.55 8.40 8.53 1ls8A6 ALA 51 HA 0.06 -0.00 0.44 -0.75 4.34 4.08 1ls8A6 ALA 51 HB3 0.17 0.03 0.10 -0.04 1.41 1.67 1ls8A6 ILE 52 H 0.13 0.55 -0.12 -0.55 8.25 8.26 1ls8A6 ILE 52 HA 0.02 0.03 0.38 -0.75 4.18 3.86 1ls8A6 ILE 52 HB 0.00 0.08 0.15 -0.04 1.89 2.08 1ls8A6 ILE 52 HG12 -0.06 0.01 -0.02 -0.04 1.49 1.38 1ls8A6 ILE 52 HG13 0.02 0.13 -0.05 -0.04 1.21 1.27 1ls8A6 ILE 52 HG23 -0.08 -0.01 -0.09 -0.04 0.93 0.71 1ls8A6 ILE 52 HD13 -0.20 -0.01 -0.10 -0.04 0.88 0.52 1ls8A6 MET 53 H 0.05 0.51 -0.15 -0.55 8.47 8.33 1ls8A6 MET 53 HA 0.03 0.00 0.45 -0.75 4.52 4.25 1ls8A6 MET 53 HB2 0.08 0.05 0.15 -0.04 2.15 2.39 1ls8A6 MET 53 HB3 0.05 0.08 0.12 -0.04 2.03 2.24 1ls8A6 MET 53 HG2 0.08 -0.06 0.06 -0.04 2.63 2.67 1ls8A6 MET 53 HG3 0.09 0.05 0.02 -0.04 2.56 2.68 1ls8A6 MET 53 HE3 0.05 0.03 -0.18 -0.04 2.10 1.96 1ls8A6 CYS 54 H 0.04 0.62 -0.05 -0.55 8.50 8.56 1ls8A6 CYS 54 HA 0.02 -0.01 0.40 -0.75 4.58 4.24 1ls8A6 CYS 54 HB2 0.03 0.02 0.10 -0.04 2.97 3.08 1ls8A6 CYS 54 HB3 0.03 0.08 0.19 -0.04 2.97 3.23 1ls8A6 LEU 55 H 0.01 0.71 -0.22 -0.55 8.37 8.33 1ls8A6 LEU 55 HA -0.02 -0.01 0.37 -0.75 4.35 3.94 1ls8A6 LEU 55 HB2 -0.11 0.21 0.15 -0.04 1.64 1.84 1ls8A6 LEU 55 HB3 -0.14 -0.07 -0.08 -0.04 1.64 1.31 1ls8A6 LEU 55 HG -0.02 0.07 -0.04 -0.04 1.64 1.61 1ls8A6 LEU 55 HD13 -0.35 -0.03 0.01 -0.04 0.93 0.51 1ls8A6 LEU 55 HD23 -0.05 -0.04 -0.17 -0.04 0.89 0.58 1ls8A6 SER 56 H -0.00 0.46 -0.19 -0.55 8.46 8.18 1ls8A6 SER 56 HA 0.09 0.01 0.26 -0.75 4.49 4.10 1ls8A6 SER 56 HB2 0.04 0.09 0.11 -0.04 3.95 4.15 1ls8A6 SER 56 HB3 0.04 -0.12 0.00 -0.04 3.93 3.81 1ls8A6 THR 57 H 0.04 0.63 -0.17 -0.55 8.28 8.23 1ls8A6 THR 57 HA 0.05 0.06 0.49 -0.75 4.39 4.23 1ls8A6 THR 57 HB 0.03 0.16 0.21 -0.04 4.32 4.67 1ls8A6 THR 57 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 1ls8A6 LYS 58 H 0.02 0.72 -0.01 -0.55 8.42 8.59 1ls8A6 LYS 58 HA 0.01 0.02 0.26 -0.75 4.32 3.86 1ls8A6 LYS 58 HB2 -0.00 0.08 0.07 -0.04 1.87 1.97 1ls8A6 LYS 58 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.77 1ls8A6 LYS 58 HG2 0.01 0.07 0.06 -0.04 1.46 1.56 1ls8A6 LYS 58 HG3 0.00 -0.07 -0.03 -0.04 1.46 1.32 1ls8A6 LYS 58 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1ls8A6 LYS 58 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.57 1ls8A6 LYS 58 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 1ls8A6 LYS 58 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 1ls8A6 LEU 59 H 0.04 0.33 -0.61 -0.55 8.37 7.58 1ls8A6 LEU 59 HA -0.08 0.11 0.74 -0.75 4.35 4.36 1ls8A6 LEU 59 HB2 0.19 0.10 -0.05 -0.04 1.64 1.84 1ls8A6 LEU 59 HB3 -0.17 -0.07 0.04 -0.04 1.64 1.40 1ls8A6 LEU 59 HG -0.03 0.01 -0.33 -0.04 1.64 1.24 1ls8A6 LEU 59 HD13 0.06 -0.03 -0.24 -0.04 0.93 0.68 1ls8A6 LEU 59 HD23 -0.27 -0.03 -0.03 -0.04 0.89 0.52 1ls8A6 ASN 60 H 0.04 0.47 -0.14 -0.55 8.53 8.36 1ls8A6 ASN 60 HA 0.05 0.07 0.40 -0.75 4.76 4.53 1ls8A6 ASN 60 HB2 0.00 0.11 -0.01 -0.04 2.88 2.94 1ls8A6 ASN 60 HB3 0.01 -0.10 0.15 -0.04 2.79 2.81 1ls8A6 ASN 60 HD21 -0.02 0.01 -0.36 -0.04 7.03 6.62 1ls8A6 ASN 60 HD22 -0.00 -0.01 -0.09 -0.04 7.74 7.59 1ls8A6 MET 61 H 0.10 0.61 0.12 -0.55 8.47 8.75 1ls8A6 MET 61 HA 0.10 0.11 0.35 -0.75 4.52 4.32 1ls8A6 MET 61 HB2 0.28 0.08 -0.10 -0.04 2.15 2.36 1ls8A6 MET 61 HB3 0.09 -0.06 0.04 -0.04 2.03 2.06 1ls8A6 MET 61 HG2 0.03 -0.11 0.04 -0.04 2.63 2.55 1ls8A6 MET 61 HG3 -0.01 0.06 0.05 -0.04 2.56 2.62 1ls8A6 MET 61 HE3 -0.28 0.01 -0.07 -0.04 2.10 1.72 1ls8A6 LEU 62 H 0.09 0.34 0.09 -0.55 8.37 8.35 1ls8A6 LEU 62 HA 0.14 -0.04 0.85 -0.75 4.35 4.55 1ls8A6 LEU 62 HB2 0.07 0.11 -0.08 -0.04 1.64 1.71 1ls8A6 LEU 62 HB3 0.08 -0.17 0.14 -0.04 1.64 1.65 1ls8A6 LEU 62 HG 0.06 0.00 -0.33 -0.04 1.64 1.34 1ls8A6 LEU 62 HD13 0.07 0.03 0.01 -0.04 0.93 1.00 1ls8A6 LEU 62 HD23 0.08 -0.02 0.09 -0.04 0.89 1.00 1ls8A6 ASP 63 H 0.11 -0.10 0.16 -0.55 8.40 8.02 1ls8A6 ASP 63 HA 0.09 0.22 0.50 -0.75 4.63 4.69 1ls8A6 ASP 63 HB2 -0.00 0.05 -0.01 -0.04 2.71 2.71 1ls8A6 ASP 63 HB3 -0.05 0.13 0.09 -0.04 2.70 2.83 1ls8A6 PRO 64 HA 0.02 0.15 0.37 -0.51 4.44 4.47 1ls8A6 PRO 64 HB2 -0.00 0.03 0.17 -0.04 2.28 2.44 1ls8A6 PRO 64 HB3 0.01 0.07 0.14 -0.04 2.02 2.19 1ls8A6 PRO 64 HG2 0.01 0.06 0.08 -0.04 2.03 2.13 1ls8A6 PRO 64 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1ls8A6 PRO 64 HD2 -0.00 0.10 0.13 -0.04 3.68 3.88 1ls8A6 PRO 64 HD3 0.03 0.12 0.21 -0.04 3.65 3.97 1ls8A6 GLU 65 H 0.02 0.31 -0.80 -0.55 8.60 7.58 1ls8A6 GLU 65 HA -0.03 0.20 0.63 -0.75 4.29 4.33 1ls8A6 GLU 65 HB2 -0.01 -0.23 -0.16 -0.04 2.09 1.65 1ls8A6 GLU 65 HB3 -0.03 0.09 -0.28 -0.04 1.99 1.74 1ls8A6 GLU 65 HG2 -0.03 0.08 -0.12 -0.04 2.34 2.23 1ls8A6 GLU 65 HG3 -0.02 0.04 -0.50 -0.04 2.34 1.82 1ls8A6 GLY 66 H 0.03 -0.13 0.02 -0.55 8.43 7.81 1ls8A6 GLY 66 HA2 0.08 -0.12 0.40 -0.51 4.01 3.86 1ls8A6 GLY 66 HA3 0.08 0.25 0.77 -0.51 4.01 4.60 1ls8A6 ASN 67 H 0.04 -0.10 0.09 -0.55 8.53 8.01 1ls8A6 ASN 67 HA 0.07 0.31 0.56 -0.75 4.76 4.94 1ls8A6 ASN 67 HB2 0.01 0.09 0.16 -0.04 2.88 3.10 1ls8A6 ASN 67 HB3 -0.00 0.02 -0.02 -0.04 2.79 2.75 1ls8A6 ASN 67 HD21 -0.02 -0.00 -0.07 -0.04 7.03 6.90 1ls8A6 ASN 67 HD22 -0.04 -0.01 -0.05 -0.04 7.74 7.60 1ls8A6 LEU 68 H 0.08 -0.18 -0.00 -0.55 8.37 7.73 1ls8A6 LEU 68 HA 0.08 -0.02 0.41 -0.75 4.35 4.06 1ls8A6 LEU 68 HB2 0.02 0.02 -0.08 -0.04 1.64 1.56 1ls8A6 LEU 68 HB3 -0.01 0.17 0.32 -0.04 1.64 2.08 1ls8A6 LEU 68 HG -0.15 0.18 0.04 -0.04 1.64 1.67 1ls8A6 LEU 68 HD13 -0.21 -0.03 -0.34 -0.04 0.93 0.31 1ls8A6 LEU 68 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 1ls8A6 HIS 69 H 0.14 0.30 0.16 -0.55 8.41 8.47 1ls8A6 HIS 69 HA 0.11 0.22 0.87 -0.75 4.63 5.08 1ls8A6 HIS 69 HB2 0.05 -0.16 0.00 -0.04 3.26 3.12 1ls8A6 HIS 69 HB3 0.06 0.14 0.01 -0.04 3.20 3.37 1ls8A6 HIS 69 HD2 0.04 0.06 -0.20 -0.04 6.97 6.83 1ls8A6 HIS 69 HE1 0.04 0.06 -0.03 -0.04 7.75 7.77 1ls8A6 HIS 70 H 0.49 0.31 0.07 -0.55 8.41 8.74 1ls8A6 HIS 70 HA 0.07 0.10 0.26 -0.75 4.63 4.31 1ls8A6 HIS 70 HB2 0.09 -0.05 0.14 -0.04 3.26 3.41 1ls8A6 HIS 70 HB3 0.06 0.05 0.01 -0.04 3.20 3.27 1ls8A6 HIS 70 HD2 0.07 0.06 0.06 -0.04 6.97 7.10 1ls8A6 HIS 70 HE1 0.06 0.02 -0.02 -0.04 7.75 7.76 1ls8A6 GLY 71 H 0.19 0.10 -0.10 -0.55 8.43 8.08 1ls8A6 GLY 71 HA2 0.03 0.10 0.33 -0.51 4.01 3.97 1ls8A6 GLY 71 HA3 -0.00 0.07 0.26 -0.51 4.01 3.83 1ls8A6 ASN 72 H -0.46 0.08 -0.36 -0.55 8.53 7.25 1ls8A6 ASN 72 HA -0.16 0.10 0.54 -0.75 4.76 4.49 1ls8A6 ASN 72 HB2 -0.88 -0.18 -0.07 -0.04 2.88 1.71 1ls8A6 ASN 72 HB3 -0.08 -0.00 -0.41 -0.04 2.79 2.25 1ls8A6 ASN 72 HD21 -0.20 -0.07 -0.06 -0.04 7.03 6.66 1ls8A6 ASN 72 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.65 1ls8A6 ALA 73 H -0.02 0.57 0.10 -0.55 8.40 8.50 1ls8A6 ALA 73 HA 0.06 -0.00 0.48 -0.75 4.34 4.13 1ls8A6 ALA 73 HB3 0.01 0.03 0.12 -0.04 1.41 1.54 1ls8A6 MET 74 H 0.03 0.42 -0.30 -0.55 8.47 8.07 1ls8A6 MET 74 HA 0.05 -0.04 0.46 -0.75 4.52 4.24 1ls8A6 MET 74 HB2 0.05 0.04 0.08 -0.04 2.15 2.29 1ls8A6 MET 74 HB3 0.03 0.12 0.15 -0.04 2.03 2.29 1ls8A6 MET 74 HG2 0.04 -0.07 0.00 -0.04 2.63 2.56 1ls8A6 MET 74 HG3 0.04 -0.03 -0.03 -0.04 2.56 2.50 1ls8A6 MET 74 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.04 1ls8A6 GLU 75 H 0.02 0.51 -0.07 -0.55 8.60 8.51 1ls8A6 GLU 75 HA 0.04 -0.06 0.37 -0.75 4.29 3.89 1ls8A6 GLU 75 HB2 0.01 0.25 0.26 -0.04 2.09 2.57 1ls8A6 GLU 75 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 1ls8A6 GLU 75 HG2 0.00 -0.08 0.07 -0.04 2.34 2.29 1ls8A6 GLU 75 HG3 -0.01 0.14 0.12 -0.04 2.34 2.55 1ls8A6 PHE 76 H 0.19 0.45 -0.30 -0.55 8.34 8.12 1ls8A6 PHE 76 HA 0.02 0.05 0.52 -0.75 4.62 4.45 1ls8A6 PHE 76 HB2 0.02 0.15 0.07 -0.04 3.15 3.35 1ls8A6 PHE 76 HB3 0.04 0.11 0.16 -0.04 3.06 3.33 1ls8A6 PHE 76 HD2 0.04 0.03 -0.24 -0.04 7.28 7.08 1ls8A6 PHE 76 HE2 0.07 -0.04 -0.08 -0.04 7.38 7.29 1ls8A6 PHE 76 HZ 0.24 -0.10 -0.05 -0.04 7.32 7.37 1ls8A6 ALA 77 H 0.20 0.46 -0.03 -0.55 8.40 8.47 1ls8A6 ALA 77 HA 0.21 0.03 0.34 -0.75 4.34 4.16 1ls8A6 ALA 77 HB3 0.06 0.01 0.12 -0.04 1.41 1.56 1ls8A6 LYS 78 H 0.09 0.76 -0.07 -0.55 8.42 8.65 1ls8A6 LYS 78 HA 0.05 -0.12 0.49 -0.75 4.32 3.99 1ls8A6 LYS 78 HB2 0.03 -0.05 0.11 -0.04 1.87 1.92 1ls8A6 LYS 78 HB3 0.04 0.10 0.05 -0.04 1.79 1.94 1ls8A6 LYS 78 HG2 0.02 -0.06 -0.02 -0.04 1.46 1.36 1ls8A6 LYS 78 HG3 0.03 0.27 0.02 -0.04 1.46 1.74 1ls8A6 LYS 78 HD2 0.01 0.03 -0.26 -0.04 1.69 1.43 1ls8A6 LYS 78 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.59 1ls8A6 LYS 78 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 1ls8A6 LYS 78 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1ls8A6 LYS 79 H 0.08 0.43 -0.59 -0.55 8.42 7.79 1ls8A6 LYS 79 HA -0.03 0.02 0.35 -0.75 4.32 3.91 1ls8A6 LYS 79 HB2 -0.02 0.20 0.24 -0.04 1.87 2.25 1ls8A6 LYS 79 HB3 0.00 0.00 0.09 -0.04 1.79 1.85 1ls8A6 LYS 79 HG2 -0.12 -0.08 0.07 -0.04 1.46 1.28 1ls8A6 LYS 79 HG3 -0.11 -0.03 0.18 -0.04 1.46 1.46 1ls8A6 LYS 79 HD2 -0.13 0.03 0.06 -0.04 1.69 1.62 1ls8A6 LYS 79 HD3 -0.10 -0.07 0.05 -0.04 1.68 1.52 1ls8A6 LYS 79 HE2 -0.05 -0.04 0.04 -0.04 2.99 2.90 1ls8A6 LYS 79 HE3 -0.03 0.16 0.05 -0.04 2.99 3.13 1ls8A6 HIS 80 H 0.12 0.27 -0.31 -0.55 8.41 7.94 1ls8A6 HIS 80 HA 0.01 0.16 0.43 -0.75 4.63 4.47 1ls8A6 HIS 80 HB2 0.04 -0.01 -0.05 -0.04 3.26 3.20 1ls8A6 HIS 80 HB3 0.01 -0.11 0.07 -0.04 3.20 3.13 1ls8A6 HIS 80 HD2 0.00 -0.05 0.08 -0.04 6.97 6.96 1ls8A6 HIS 80 HE1 0.01 0.04 0.09 -0.04 7.75 7.85 1ls8A6 GLY 81 H 0.07 0.38 -0.27 -0.55 8.43 8.07 1ls8A6 GLY 81 HA2 0.04 0.05 0.39 -0.51 4.01 3.98 1ls8A6 GLY 81 HA3 0.04 0.03 0.40 -0.51 4.01 3.97 1ls8A6 ALA 82 H 0.05 0.33 -0.05 -0.55 8.40 8.18 1ls8A6 ALA 82 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 1ls8A6 ALA 82 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.37 1ls8A6 ASP 83 H -0.06 0.05 0.16 -0.55 8.40 8.00 1ls8A6 ASP 83 HA -0.03 0.22 0.43 -0.75 4.63 4.49 1ls8A6 ASP 83 HB2 -0.10 0.07 0.19 -0.04 2.71 2.83 1ls8A6 ASP 83 HB3 -0.09 -0.21 0.09 -0.04 2.70 2.45 1ls8A6 GLU 84 H -0.01 0.14 0.19 -0.55 8.60 8.38 1ls8A6 GLU 84 HA 0.02 0.19 0.41 -0.75 4.29 4.16 1ls8A6 GLU 84 HB2 0.02 0.07 0.07 -0.04 2.09 2.21 1ls8A6 GLU 84 HB3 0.01 0.08 0.12 -0.04 1.99 2.16 1ls8A6 GLU 84 HG2 0.01 -0.23 0.20 -0.04 2.34 2.27 1ls8A6 GLU 84 HG3 0.02 0.06 -0.01 -0.04 2.34 2.37 1ls8A6 THR 85 H 0.01 0.01 0.04 -0.55 8.28 7.79 1ls8A6 THR 85 HA 0.05 0.18 0.52 -0.75 4.39 4.38 1ls8A6 THR 85 HB 0.03 -0.06 0.13 -0.04 4.32 4.38 1ls8A6 THR 85 HG23 0.13 0.03 -0.09 -0.04 1.22 1.25 1ls8A6 MET 86 H -0.04 -0.02 -0.16 -0.55 8.47 7.70 1ls8A6 MET 86 HA 0.04 0.12 0.23 -0.75 4.52 4.16 1ls8A6 MET 86 HB2 -0.33 -0.03 0.08 -0.04 2.15 1.84 1ls8A6 MET 86 HB3 -0.17 -0.05 0.07 -0.04 2.03 1.84 1ls8A6 MET 86 HG2 -1.25 0.02 -0.04 -0.04 2.63 1.32 1ls8A6 MET 86 HG3 -0.69 0.09 -0.17 -0.04 2.56 1.74 1ls8A6 MET 86 HE3 0.06 0.02 -0.04 -0.04 2.10 2.09 1ls8A6 ALA 87 H -0.01 0.30 -0.29 -0.55 8.40 7.85 1ls8A6 ALA 87 HA 0.03 0.07 0.31 -0.75 4.34 4.00 1ls8A6 ALA 87 HB3 0.03 0.03 0.01 -0.04 1.41 1.44 1ls8A6 GLN 88 H 0.05 0.20 -0.50 -0.55 8.47 7.67 1ls8A6 GLN 88 HA 0.05 0.05 0.42 -0.75 4.36 4.13 1ls8A6 GLN 88 HB2 0.06 0.12 0.15 -0.04 2.15 2.43 1ls8A6 GLN 88 HB3 0.06 0.04 0.18 -0.04 2.02 2.25 1ls8A6 GLN 88 HG2 0.09 -0.04 0.05 -0.04 2.40 2.46 1ls8A6 GLN 88 HG3 0.07 0.01 0.01 -0.04 2.39 2.44 1ls8A6 GLN 88 HE21 0.12 0.00 -0.03 -0.04 6.97 7.02 1ls8A6 GLN 88 HE22 0.08 -0.00 -0.05 -0.04 7.69 7.68 1ls8A6 GLN 89 H 0.10 0.71 -0.05 -0.55 8.47 8.69 1ls8A6 GLN 89 HA 0.05 0.01 0.49 -0.75 4.36 4.15 1ls8A6 GLN 89 HB2 0.29 0.13 0.15 -0.04 2.15 2.68 1ls8A6 GLN 89 HB3 0.08 -0.03 0.00 -0.04 2.02 2.04 1ls8A6 GLN 89 HG2 0.09 -0.05 0.04 -0.04 2.40 2.44 1ls8A6 GLN 89 HG3 0.24 0.03 -0.04 -0.04 2.39 2.58 1ls8A6 GLN 89 HE21 -0.06 -0.05 -0.00 -0.04 6.97 6.82 1ls8A6 GLN 89 HE22 -0.16 0.03 -0.04 -0.04 7.69 7.49 1ls8A6 LEU 90 H 0.10 0.48 -0.27 -0.55 8.37 8.14 1ls8A6 LEU 90 HA 0.01 0.01 0.36 -0.75 4.35 3.97 1ls8A6 LEU 90 HB2 0.10 0.14 0.12 -0.04 1.64 1.95 1ls8A6 LEU 90 HB3 0.20 -0.02 0.05 -0.04 1.64 1.82 1ls8A6 LEU 90 HG -0.10 -0.02 0.02 -0.04 1.64 1.50 1ls8A6 LEU 90 HD13 0.20 0.02 -0.08 -0.04 0.93 1.03 1ls8A6 LEU 90 HD23 0.22 0.00 -0.03 -0.04 0.89 1.05 1ls8A6 ILE 91 H 0.04 0.24 -0.56 -0.55 8.25 7.42 1ls8A6 ILE 91 HA -0.04 0.03 0.68 -0.75 4.18 4.10 1ls8A6 ILE 91 HB -0.00 0.12 0.22 -0.04 1.89 2.19 1ls8A6 ILE 91 HG12 -0.07 -0.09 0.03 -0.04 1.49 1.32 1ls8A6 ILE 91 HG13 0.00 0.07 -0.06 -0.04 1.21 1.18 1ls8A6 ILE 91 HG23 -0.29 -0.03 -0.07 -0.04 0.93 0.50 1ls8A6 ILE 91 HD13 0.04 -0.04 -0.08 -0.04 0.88 0.76 1ls8A6 ASP 92 H 0.02 0.51 -0.03 -0.55 8.40 8.36 1ls8A6 ASP 92 HA 0.06 0.06 0.46 -0.75 4.63 4.45 1ls8A6 ASP 92 HB2 0.04 0.13 0.13 -0.04 2.71 2.98 1ls8A6 ASP 92 HB3 0.02 0.01 0.07 -0.04 2.70 2.77 1ls8A6 ILE 93 H 0.00 0.73 0.06 -0.55 8.25 8.49 1ls8A6 ILE 93 HA -0.04 0.02 0.29 -0.75 4.18 3.70 1ls8A6 ILE 93 HB -0.07 0.07 0.10 -0.04 1.89 1.95 1ls8A6 ILE 93 HG12 -0.14 -0.04 0.00 -0.04 1.49 1.28 1ls8A6 ILE 93 HG13 -0.08 0.08 0.04 -0.04 1.21 1.21 1ls8A6 ILE 93 HG23 -0.15 -0.00 -0.13 -0.04 0.93 0.61 1ls8A6 ILE 93 HD13 -0.23 -0.02 -0.15 -0.04 0.88 0.44 1ls8A6 VAL 94 H 0.04 0.27 -0.42 -0.55 8.24 7.58 1ls8A6 VAL 94 HA 0.04 0.02 0.34 -0.75 4.13 3.78 1ls8A6 VAL 94 HB 0.05 0.16 0.05 -0.04 2.12 2.35 1ls8A6 VAL 94 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 1ls8A6 VAL 94 HG23 0.06 -0.02 0.01 -0.04 0.95 0.96 1ls8A6 HIS 95 H 0.12 0.29 -0.35 -0.55 8.41 7.93 1ls8A6 HIS 95 HA 0.03 0.04 0.16 -0.75 4.63 4.10 1ls8A6 HIS 95 HB2 0.03 -0.00 0.10 -0.04 3.26 3.35 1ls8A6 HIS 95 HB3 0.02 0.15 0.06 -0.04 3.20 3.38 1ls8A6 HIS 95 HD2 0.06 -0.00 0.06 -0.04 6.97 7.04 1ls8A6 HIS 95 HE1 0.06 -0.02 0.01 -0.04 7.75 7.75 1ls8A6 GLY 96 H 0.04 0.31 -0.36 -0.55 8.43 7.87 1ls8A6 GLY 96 HA2 -0.06 0.10 0.76 -0.51 4.01 4.31 1ls8A6 GLY 96 HA3 -0.04 0.02 0.33 -0.51 4.01 3.81 1ls8A6 CYS 97 H -0.03 0.63 0.10 -0.55 8.50 8.66 1ls8A6 CYS 97 HA -0.07 0.04 0.50 -0.75 4.58 4.29 1ls8A6 CYS 97 HB2 -0.07 0.09 0.20 -0.04 2.97 3.15 1ls8A6 CYS 97 HB3 -0.11 -0.01 0.15 -0.04 2.97 2.96 1ls8A6 GLU 98 H -0.06 0.72 0.06 -0.55 8.60 8.77 1ls8A6 GLU 98 HA -0.32 0.09 0.46 -0.75 4.29 3.76 1ls8A6 GLU 98 HB2 0.09 0.02 0.01 -0.04 2.09 2.16 1ls8A6 GLU 98 HB3 0.17 0.04 -0.06 -0.04 1.99 2.11 1ls8A6 GLU 98 HG2 -0.83 0.01 -0.00 -0.04 2.34 1.48 1ls8A6 GLU 98 HG3 -0.27 -0.03 0.03 -0.04 2.34 2.03 1ls8A6 LYS 99 H 0.02 0.06 -0.64 -0.55 8.42 7.30 1ls8A6 LYS 99 HA 0.07 0.06 0.56 -0.75 4.32 4.25 1ls8A6 LYS 99 HB2 -0.03 0.12 0.18 -0.04 1.87 2.11 1ls8A6 LYS 99 HB3 -0.02 -0.07 -0.03 -0.04 1.79 1.63 1ls8A6 LYS 99 HG2 0.02 -0.06 0.06 -0.04 1.46 1.43 1ls8A6 LYS 99 HG3 0.06 0.02 0.07 -0.04 1.46 1.57 1ls8A6 LYS 99 HD2 -0.19 0.07 0.11 -0.04 1.69 1.63 1ls8A6 LYS 99 HD3 -0.10 -0.08 0.03 -0.04 1.68 1.49 1ls8A6 LYS 99 HE2 -0.10 -0.06 0.02 -0.04 2.99 2.81 1ls8A6 LYS 99 HE3 -0.45 0.03 0.04 -0.04 2.99 2.58 1ls8A6 SER 100 H -0.03 0.29 -0.25 -0.55 8.46 7.92 1ls8A6 SER 100 HA -0.01 0.02 0.61 -0.75 4.49 4.35 1ls8A6 SER 100 HB2 -0.04 -0.01 0.14 -0.04 3.95 4.00 1ls8A6 SER 100 HB3 -0.06 0.08 0.18 -0.04 3.93 4.09 1ls8A6 THR 101 H -0.11 0.63 0.01 -0.55 8.28 8.27 1ls8A6 THR 101 HA -0.07 -0.03 0.20 -0.75 4.39 3.74 1ls8A6 THR 101 HB -0.58 -0.04 0.12 -0.04 4.32 3.77 1ls8A6 THR 101 HG23 -0.49 -0.01 -0.12 -0.04 1.22 0.56 1ls8A6 PRO 102 HA 0.16 0.15 0.15 -0.51 4.44 4.39 1ls8A6 PRO 102 HB2 0.09 -0.05 0.09 -0.04 2.28 2.36 1ls8A6 PRO 102 HB3 0.07 0.09 0.13 -0.04 2.02 2.26 1ls8A6 PRO 102 HG2 0.09 -0.03 0.23 -0.04 2.03 2.28 1ls8A6 PRO 102 HG3 0.05 0.02 0.15 -0.04 2.03 2.21 1ls8A6 PRO 102 HD2 0.06 -0.00 0.14 -0.04 3.68 3.85 1ls8A6 PRO 102 HD3 0.03 0.34 0.34 -0.04 3.65 4.32 1ls8A6 ALA 103 H 0.17 0.27 0.21 -0.55 8.40 8.50 1ls8A6 ALA 103 HA 0.24 0.11 0.36 -0.75 4.34 4.30 1ls8A6 ALA 103 HB3 0.04 0.03 0.03 -0.04 1.41 1.46 1ls8A6 ASN 104 H 0.08 0.33 0.17 -0.55 8.53 8.56 1ls8A6 ASN 104 HA 0.08 0.21 0.39 -0.75 4.76 4.69 1ls8A6 ASN 104 HB2 0.16 0.16 -0.11 -0.04 2.88 3.05 1ls8A6 ASN 104 HB3 0.14 -0.04 0.03 -0.04 2.79 2.87 1ls8A6 ASN 104 HD21 0.06 0.17 0.12 -0.04 7.03 7.34 1ls8A6 ASN 104 HD22 0.03 0.03 0.06 -0.04 7.74 7.82 1ls8A6 ASP 105 H 0.04 0.18 0.12 -0.55 8.40 8.19 1ls8A6 ASP 105 HA 0.00 0.16 0.54 -0.75 4.63 4.58 1ls8A6 ASP 105 HB2 0.01 0.03 0.12 -0.04 2.71 2.84 1ls8A6 ASP 105 HB3 0.01 -0.04 0.06 -0.04 2.70 2.69 1ls8A6 ASP 106 H 0.04 0.07 -0.58 -0.55 8.40 7.38 1ls8A6 ASP 106 HA 0.01 0.19 0.71 -0.75 4.63 4.79 1ls8A6 ASP 106 HB2 0.02 0.12 -0.33 -0.04 2.71 2.48 1ls8A6 ASP 106 HB3 0.05 -0.07 0.08 -0.04 2.70 2.72 1ls8A6 LYS 107 H 0.00 0.30 0.15 -0.55 8.42 8.33 1ls8A6 LYS 107 HA 0.05 0.12 0.46 -0.75 4.32 4.19 1ls8A6 LYS 107 HB2 -0.02 0.03 0.15 -0.04 1.87 1.98 1ls8A6 LYS 107 HB3 0.02 0.04 -0.03 -0.04 1.79 1.78 1ls8A6 LYS 107 HG2 -0.17 -0.00 0.10 -0.04 1.46 1.35 1ls8A6 LYS 107 HG3 -0.13 0.05 0.05 -0.04 1.46 1.39 1ls8A6 LYS 107 HD2 -0.04 -0.00 0.02 -0.04 1.69 1.63 1ls8A6 LYS 107 HD3 0.00 -0.07 0.04 -0.04 1.68 1.61 1ls8A6 LYS 107 HE2 -0.09 0.05 0.11 -0.04 2.99 3.02 1ls8A6 LYS 107 HE3 -0.26 -0.03 0.06 -0.04 2.99 2.72 1ls8A6 CYS 108 H 0.06 -0.01 -0.46 -0.55 8.50 7.54 1ls8A6 CYS 108 HA 0.08 0.16 0.46 -0.75 4.58 4.54 1ls8A6 CYS 108 HB2 0.04 -0.03 0.04 -0.04 2.97 2.98 1ls8A6 CYS 108 HB3 0.05 0.14 -0.00 -0.04 2.97 3.12 1ls8A6 ILE 109 H 0.08 0.03 -0.15 -0.55 8.25 7.65 1ls8A6 ILE 109 HA 0.05 0.07 0.32 -0.75 4.18 3.86 1ls8A6 ILE 109 HB 0.07 -0.02 0.11 -0.04 1.89 2.01 1ls8A6 ILE 109 HG12 0.01 0.10 0.01 -0.04 1.49 1.57 1ls8A6 ILE 109 HG13 0.02 0.02 -0.01 -0.04 1.21 1.20 1ls8A6 ILE 109 HG23 0.04 0.03 -0.07 -0.04 0.93 0.89 1ls8A6 ILE 109 HD13 0.03 -0.04 0.01 -0.04 0.88 0.83 1ls8A6 TRP 110 H 0.26 0.37 -0.26 -0.55 7.97 7.80 1ls8A6 TRP 110 HA 0.01 0.10 0.33 -0.75 4.62 4.30 1ls8A6 TRP 110 HB2 0.01 -0.05 -0.02 -0.04 3.23 3.12 1ls8A6 TRP 110 HB3 0.01 0.02 0.07 -0.04 3.23 3.28 1ls8A6 TRP 110 HD1 0.01 -0.16 -0.35 -0.04 7.22 6.68 1ls8A6 TRP 110 HE1 0.02 0.52 -0.19 -0.04 10.20 10.51 1ls8A6 TRP 110 HE3 0.01 -0.04 -0.16 -0.04 7.59 7.36 1ls8A6 TRP 110 HZ2 0.03 0.12 0.02 -0.04 7.44 7.56 1ls8A6 TRP 110 HZ3 0.02 -0.06 -0.02 -0.04 7.13 7.02 1ls8A6 TRP 110 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.13 1ls8A6 THR 111 H 0.33 0.33 -0.25 -0.55 8.28 8.15 1ls8A6 THR 111 HA 0.06 0.04 0.36 -0.75 4.39 4.09 1ls8A6 THR 111 HB 0.14 0.13 0.16 -0.04 4.32 4.70 1ls8A6 THR 111 HG23 0.05 -0.04 -0.02 -0.04 1.22 1.16 1ls8A6 LEU 112 H 0.05 0.56 -0.05 -0.55 8.37 8.38 1ls8A6 LEU 112 HA -0.01 -0.05 0.39 -0.75 4.35 3.92 1ls8A6 LEU 112 HB2 0.01 0.06 0.15 -0.04 1.64 1.81 1ls8A6 LEU 112 HB3 -0.03 0.08 -0.01 -0.04 1.64 1.64 1ls8A6 LEU 112 HG -0.02 -0.11 0.07 -0.04 1.64 1.54 1ls8A6 LEU 112 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 1ls8A6 LEU 112 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 1ls8A6 GLY 113 H -0.06 0.53 -0.27 -0.55 8.43 8.08 1ls8A6 GLY 113 HA2 -0.06 0.03 0.54 -0.51 4.01 4.01 1ls8A6 GLY 113 HA3 -0.10 0.09 0.32 -0.51 4.01 3.81 1ls8A6 VAL 114 H -0.18 0.45 -0.16 -0.55 8.24 7.79 1ls8A6 VAL 114 HA -0.14 0.08 0.79 -0.75 4.13 4.11 1ls8A6 VAL 114 HB -0.21 0.10 0.17 -0.04 2.12 2.14 1ls8A6 VAL 114 HG13 -0.09 -0.03 -0.02 -0.04 0.97 0.79 1ls8A6 VAL 114 HG23 -0.76 0.05 -0.11 -0.04 0.95 0.10 1ls8A6 ALA 115 H -0.04 0.69 0.07 -0.55 8.40 8.58 1ls8A6 ALA 115 HA 0.02 -0.00 0.23 -0.75 4.34 3.83 1ls8A6 ALA 115 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 1ls8A6 THR 116 H 0.04 0.31 -0.32 -0.55 8.28 7.76 1ls8A6 THR 116 HA 0.24 0.10 0.56 -0.75 4.39 4.54 1ls8A6 THR 116 HB 0.04 0.04 0.04 -0.04 4.32 4.39 1ls8A6 THR 116 HG23 0.01 0.01 0.06 -0.04 1.22 1.27 1ls8A6 CYS 117 H 0.02 0.28 -0.22 -0.55 8.50 8.03 1ls8A6 CYS 117 HA -0.01 0.01 0.36 -0.75 4.58 4.19 1ls8A6 CYS 117 HB2 -0.04 0.10 0.21 -0.04 2.97 3.20 1ls8A6 CYS 117 HB3 -0.03 0.08 0.27 -0.04 2.97 3.25 1ls8A6 PHE 118 H 0.15 0.77 -0.14 -0.55 8.34 8.57 1ls8A6 PHE 118 HA -0.03 -0.04 0.33 -0.75 4.62 4.13 1ls8A6 PHE 118 HB2 -0.02 0.04 0.02 -0.04 3.15 3.14 1ls8A6 PHE 118 HB3 0.00 0.18 0.00 -0.04 3.06 3.21 1ls8A6 PHE 118 HD2 -0.02 0.03 -0.20 -0.04 7.28 7.05 1ls8A6 PHE 118 HE2 -0.00 0.03 -0.03 -0.04 7.38 7.33 1ls8A6 PHE 118 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1ls8A6 LYS 119 H 0.20 0.36 -0.40 -0.55 8.42 8.03 1ls8A6 LYS 119 HA 0.02 0.02 0.50 -0.75 4.32 4.10 1ls8A6 LYS 119 HB2 0.09 0.19 0.19 -0.04 1.87 2.29 1ls8A6 LYS 119 HB3 -0.19 -0.02 -0.02 -0.04 1.79 1.52 1ls8A6 LYS 119 HG2 0.05 -0.01 0.01 -0.04 1.46 1.48 1ls8A6 LYS 119 HG3 -1.10 0.01 0.03 -0.04 1.46 0.36 1ls8A6 LYS 119 HD2 -0.28 0.01 0.01 -0.04 1.69 1.38 1ls8A6 LYS 119 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 1ls8A6 LYS 119 HE2 -0.23 -0.03 -0.01 -0.04 2.99 2.68 1ls8A6 LYS 119 HE3 -1.08 0.01 -0.00 -0.04 2.99 1.88 1ls8A6 ALA 120 H 0.00 0.42 -0.15 -0.55 8.40 8.12 1ls8A6 ALA 120 HA -0.06 0.04 0.46 -0.75 4.34 4.02 1ls8A6 ALA 120 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1ls8A6 GLU 121 H -0.12 0.66 -0.12 -0.55 8.60 8.47 1ls8A6 GLU 121 HA -0.18 0.01 0.42 -0.75 4.29 3.79 1ls8A6 GLU 121 HB2 -0.32 0.23 0.17 -0.04 2.09 2.13 1ls8A6 GLU 121 HB3 -0.28 -0.06 0.01 -0.04 1.99 1.61 1ls8A6 GLU 121 HG2 -0.13 0.07 0.04 -0.04 2.34 2.28 1ls8A6 GLU 121 HG3 -0.16 -0.03 -0.04 -0.04 2.34 2.06 1ls8A6 ILE 122 H -0.21 0.47 -0.22 -0.55 8.25 7.73 1ls8A6 ILE 122 HA -0.27 -0.03 0.27 -0.75 4.18 3.40 1ls8A6 ILE 122 HB -0.06 0.19 0.12 -0.04 1.89 2.10 1ls8A6 ILE 122 HG12 -0.42 0.15 0.06 -0.04 1.49 1.24 1ls8A6 ILE 122 HG13 0.05 -0.01 -0.01 -0.04 1.21 1.21 1ls8A6 ILE 122 HG23 0.08 -0.00 -0.17 -0.04 0.93 0.80 1ls8A6 ILE 122 HD13 0.20 -0.03 -0.01 -0.04 0.88 0.99 1ls8A6 HIS 123 H -0.05 0.21 -1.05 -0.55 8.41 6.98 1ls8A6 HIS 123 HA -0.08 0.05 0.43 -0.75 4.63 4.27 1ls8A6 HIS 123 HB2 -0.07 0.21 0.11 -0.04 3.26 3.47 1ls8A6 HIS 123 HB3 -0.07 0.07 0.14 -0.04 3.20 3.30 1ls8A6 HIS 123 HD2 -0.03 -0.02 -0.07 -0.04 6.97 6.81 1ls8A6 HIS 123 HE1 0.00 0.04 -0.02 -0.04 7.75 7.72 1ls8A6 LYS 124 H -0.07 0.53 0.14 -0.55 8.42 8.47 1ls8A6 LYS 124 HA -0.07 0.04 0.54 -0.75 4.32 4.08 1ls8A6 LYS 124 HB2 -0.17 0.04 0.14 -0.04 1.87 1.84 1ls8A6 LYS 124 HB3 -0.11 -0.04 0.08 -0.04 1.79 1.67 1ls8A6 LYS 124 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.40 1ls8A6 LYS 124 HG3 -0.07 0.19 0.03 -0.04 1.46 1.57 1ls8A6 LYS 124 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.53 1ls8A6 LYS 124 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.56 1ls8A6 LYS 124 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 1ls8A6 LYS 124 HE3 -0.06 -0.01 -0.08 -0.04 2.99 2.79 1ls8A6 LEU 125 H -0.37 0.56 -0.21 -0.55 8.37 7.81 1ls8A6 LEU 125 HA -0.43 0.07 0.40 -0.75 4.35 3.64 1ls8A6 LEU 125 HB2 -1.00 0.14 0.02 -0.04 1.64 0.76 1ls8A6 LEU 125 HB3 -2.40 -0.06 -0.01 -0.04 1.64 -0.87 1ls8A6 LEU 125 HG -0.52 -0.00 -0.10 -0.04 1.64 0.98 1ls8A6 LEU 125 HD13 -0.83 -0.01 -0.08 -0.04 0.93 -0.03 1ls8A6 LEU 125 HD23 -0.56 -0.01 -0.01 -0.04 0.89 0.27 1ls8A6 ASN 126 H -0.23 0.23 -0.83 -0.55 8.53 7.15 1ls8A6 ASN 126 HA -0.15 0.07 0.32 -0.75 4.76 4.25 1ls8A6 ASN 126 HB2 -0.11 0.08 0.04 -0.04 2.88 2.85 1ls8A6 ASN 126 HB3 -0.03 0.02 0.12 -0.04 2.79 2.85 1ls8A6 ASN 126 HD21 -0.02 -0.01 0.05 -0.04 7.03 7.01 1ls8A6 ASN 126 HD22 -0.03 -0.06 0.02 -0.04 7.74 7.62 1ls8A6 TRP 127 H -0.02 0.71 -0.12 -0.55 7.97 7.99 1ls8A6 TRP 127 HA -0.06 0.09 0.74 -0.75 4.62 4.64 1ls8A6 TRP 127 HB2 -0.07 0.03 0.12 -0.04 3.23 3.27 1ls8A6 TRP 127 HB3 -0.06 -0.07 0.18 -0.04 3.23 3.24 1ls8A6 TRP 127 HD1 -0.05 0.21 -0.39 -0.04 7.22 6.95 1ls8A6 TRP 127 HE1 -0.04 0.02 -0.03 -0.04 10.20 10.11 1ls8A6 TRP 127 HE3 -0.09 0.03 -0.03 -0.04 7.59 7.46 1ls8A6 TRP 127 HZ2 -0.04 -0.02 -0.05 -0.04 7.44 7.29 1ls8A6 TRP 127 HZ3 -0.09 0.01 -0.04 -0.04 7.13 6.97 1ls8A6 TRP 127 HH2 -0.04 -0.05 -0.06 -0.04 7.19 6.99 1ls8A6 ALA 128 H 0.02 0.11 -0.73 -0.55 8.40 7.25 1ls8A6 ALA 128 HA 0.01 0.16 0.59 -0.75 4.34 4.35 1ls8A6 ALA 128 HB3 -0.05 0.01 -0.05 -0.04 1.41 1.29 1ls8A6 PRO 129 HA -0.03 0.03 0.58 -0.51 4.44 4.51 1ls8A6 PRO 129 HB2 -0.02 -0.02 -0.07 -0.04 2.28 2.14 1ls8A6 PRO 129 HB3 -0.01 0.02 0.08 -0.04 2.02 2.06 1ls8A6 PRO 129 HG2 -0.02 0.04 -0.02 -0.04 2.03 1.99 1ls8A6 PRO 129 HG3 -0.01 -0.03 -0.01 -0.04 2.03 1.94 1ls8A6 PRO 129 HD2 0.01 0.19 -0.09 -0.04 3.68 3.74 1ls8A6 PRO 129 HD3 0.03 0.07 -0.17 -0.04 3.65 3.55 1ls8A6 SER 130 H -0.02 0.07 0.13 -0.55 8.46 8.09 1ls8A6 SER 130 HA -0.02 -0.02 0.37 -0.75 4.49 4.07 1ls8A6 SER 130 HB2 -0.02 -0.01 0.04 -0.04 3.95 3.92 1ls8A6 SER 130 HB3 -0.02 0.30 0.31 -0.04 3.93 4.47 1ls8A6 MET 131 H -0.02 0.06 0.14 -0.55 8.47 8.10 1ls8A6 MET 131 HA -0.00 0.19 0.68 -0.75 4.52 4.64 1ls8A6 MET 131 HB2 -0.01 0.04 0.11 -0.04 2.15 2.24 1ls8A6 MET 131 HB3 -0.01 -0.03 0.12 -0.04 2.03 2.07 1ls8A6 MET 131 HG2 -0.02 -0.10 0.08 -0.04 2.63 2.54 1ls8A6 MET 131 HG3 -0.03 0.02 -0.20 -0.04 2.56 2.31 1ls8A6 MET 131 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.02 1ls8A6 ASP 132 H -0.02 -0.15 -0.21 -0.55 8.40 7.47 1ls8A6 ASP 132 HA -0.03 -0.08 0.22 -0.75 4.63 3.99 1ls8A6 ASP 132 HB2 -0.02 -0.12 0.11 -0.04 2.71 2.64 1ls8A6 ASP 132 HB3 -0.03 0.19 0.03 -0.04 2.70 2.84 1ls8A6 VAL 133 H -0.05 -0.05 0.08 -0.55 8.24 7.67 1ls8A6 VAL 133 HA -0.04 0.22 0.66 -0.75 4.13 4.22 1ls8A6 VAL 133 HB -0.07 -0.03 0.18 -0.04 2.12 2.17 1ls8A6 VAL 133 HG13 -0.03 -0.05 0.07 -0.04 0.97 0.92 1ls8A6 VAL 133 HG23 -0.15 0.05 -0.25 -0.04 0.95 0.56 1ls8A6 ALA 134 H -0.09 0.01 0.12 -0.55 8.40 7.90 1ls8A6 ALA 134 HA -0.08 0.09 -0.02 -0.75 4.34 3.57 1ls8A6 ALA 134 HB3 -0.08 0.04 0.07 -0.04 1.41 1.40 1ls8A6 VAL 135 H -0.11 0.02 0.16 -0.55 8.24 7.76 1ls8A6 VAL 135 HA -0.13 0.05 0.71 -0.75 4.13 4.01 1ls8A6 VAL 135 HB 0.08 0.09 0.19 -0.04 2.12 2.43 1ls8A6 VAL 135 HG13 0.23 -0.02 -0.08 -0.04 0.97 1.06 1ls8A6 VAL 135 HG23 -0.36 -0.00 0.05 -0.04 0.95 0.60 1ls8A6 GLY 136 H -0.04 0.23 0.17 -0.55 8.43 8.24 1ls8A6 GLY 136 HA2 0.02 -0.07 0.34 -0.51 4.01 3.80 1ls8A6 GLY 136 HA3 -0.20 0.15 0.61 -0.51 4.01 4.07 1ls8A6 GLU 137 H 0.03 0.05 0.04 -0.55 8.60 8.17 1ls8A6 GLU 137 HA -0.04 0.16 0.62 -0.75 4.29 4.26 1ls8A6 GLU 137 HB2 0.03 0.01 0.08 -0.04 2.09 2.16 1ls8A6 GLU 137 HB3 0.03 -0.00 -0.03 -0.04 1.99 1.94 1ls8A6 GLU 137 HG2 -0.01 0.10 0.02 -0.04 2.34 2.41 1ls8A6 GLU 137 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1ls8A6 ILE 138 H 0.01 0.09 0.03 -0.55 8.25 7.83 1ls8A6 ILE 138 HA 0.02 -0.01 0.31 -0.75 4.18 3.74 1ls8A6 ILE 138 HB 0.15 0.16 -0.06 -0.04 1.89 2.09 1ls8A6 ILE 138 HG12 0.03 0.03 0.00 -0.04 1.49 1.51 1ls8A6 ILE 138 HG13 0.05 -0.10 -0.13 -0.04 1.21 0.99 1ls8A6 ILE 138 HG23 0.07 0.00 -0.13 -0.04 0.93 0.82 1ls8A6 ILE 138 HD13 0.05 0.01 -0.06 -0.04 0.88 0.84 1ls8A6 LEU 139 H -0.01 0.05 -0.00 -0.55 8.37 7.85 1ls8A6 LEU 139 HA -0.03 0.03 0.53 -0.75 4.35 4.12 1ls8A6 LEU 139 HB2 -0.04 -0.13 0.10 -0.04 1.64 1.53 1ls8A6 LEU 139 HB3 -0.03 -0.02 0.07 -0.04 1.64 1.61 1ls8A6 LEU 139 HG -0.06 0.01 -0.04 -0.04 1.64 1.51 1ls8A6 LEU 139 HD13 -0.04 -0.01 -0.16 -0.04 0.93 0.68 1ls8A6 LEU 139 HD23 -0.08 0.02 -0.37 -0.04 0.89 0.41 1ls8A6 ALA 140 H 0.05 0.13 0.14 -0.55 8.40 8.18 1ls8A6 ALA 140 HA 0.03 -0.01 0.40 -0.75 4.34 4.00 1ls8A6 ALA 140 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 1ls8A6 GLU 141 H -0.03 0.14 0.07 -0.55 8.60 8.23 1ls8A6 GLU 141 HA -0.14 0.16 0.69 -0.75 4.29 4.24 1ls8A6 GLU 141 HB2 -0.07 -0.04 0.10 -0.04 2.09 2.05 1ls8A6 GLU 141 HB3 -0.07 0.05 -0.23 -0.04 1.99 1.70 1ls8A6 GLU 141 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1ls8A6 GLU 141 HG3 -0.03 -0.05 0.08 -0.04 2.34 2.30 1ls8A6 VAL 142 H -0.10 0.42 -0.15 -0.55 8.24 7.87 1ls8A6 VAL 142 HA -0.04 0.15 0.19 -0.75 4.13 3.67 1ls8A6 VAL 142 HB -0.02 0.16 -0.03 -0.04 2.12 2.19 1ls8A6 VAL 142 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.83 1ls8A6 VAL 142 HG23 -0.00 0.00 0.04 -0.04 0.95 0.95