============================================================================= 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 8 1.000 -1.308 -7.256 -7.179 -99.200 -91.000 TYR 12 0.840 4.208 -7.218 4.246 -99.200 -91.000 HIS 19 0.900 -2.079 -11.404 7.976 -99.200 -91.000 PHE 20 1.000 1.330 -11.494 1.622 -99.200 -91.000 HIS 47 0.900 2.537 6.014 7.935 -99.200 -91.000 TRP 52 1.040 11.706 -0.603 -4.533 -99.200 -91.000 TRP6 52 1.020 12.093 1.700 -4.343 -99.200 -91.000 PHE 66 1.000 -2.684 1.796 -10.780 -99.200 -91.000 PHE 72 1.000 7.090 2.370 -3.717 -99.200 -91.000 PHE 81 1.000 2.122 -1.111 -1.801 -99.200 -91.000 PHE 82 1.000 5.835 -2.052 4.299 -99.200 -91.000 HIS 85 0.900 -3.002 -0.816 12.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uwqA5 GLY -2 HA2 -0.01 -0.02 0.12 -0.51 4.01 3.59 2uwqA5 GLY -2 HA3 -0.01 -0.10 0.18 -0.51 4.01 3.56 2uwqA5 GLY -1 H -0.02 0.07 -0.07 -0.55 8.43 7.87 2uwqA5 GLY -1 HA2 -0.02 0.09 0.44 -0.51 4.01 4.02 2uwqA5 GLY -1 HA3 -0.01 0.04 0.39 -0.51 4.01 3.91 2uwqA5 SER 0 H -0.03 0.28 0.12 -0.55 8.46 8.29 2uwqA5 SER 0 HA -0.04 0.11 0.77 -0.75 4.49 4.57 2uwqA5 SER 0 HB2 -0.03 -0.02 -0.19 -0.04 3.95 3.67 2uwqA5 SER 0 HB3 -0.04 0.11 -0.02 -0.04 3.93 3.94 2uwqA5 MET 1 H -0.09 0.08 0.13 -0.55 8.47 8.04 2uwqA5 MET 1 HA -0.09 0.05 0.40 -0.75 4.52 4.13 2uwqA5 MET 1 HB2 -0.17 -0.03 0.15 -0.04 2.15 2.05 2uwqA5 MET 1 HB3 -0.33 0.07 -0.05 -0.04 2.03 1.68 2uwqA5 MET 1 HG2 -0.24 0.00 0.04 -0.04 2.63 2.39 2uwqA5 MET 1 HG3 -0.15 -0.06 0.14 -0.04 2.56 2.45 2uwqA5 MET 1 HE3 -0.08 0.00 0.01 -0.04 2.10 1.99 2uwqA5 MET 2 H -0.09 0.06 0.17 -0.55 8.47 8.06 2uwqA5 MET 2 HA -0.02 0.18 0.66 -0.75 4.52 4.59 2uwqA5 MET 2 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 2uwqA5 MET 2 HB3 0.03 0.08 0.10 -0.04 2.03 2.19 2uwqA5 MET 2 HG2 -0.02 -0.08 0.10 -0.04 2.63 2.59 2uwqA5 MET 2 HG3 0.00 -0.00 0.05 -0.04 2.56 2.57 2uwqA5 MET 2 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 2uwqA5 PRO 3 HA 0.34 0.03 0.48 -0.51 4.44 4.78 2uwqA5 PRO 3 HB2 0.14 0.05 -0.03 -0.04 2.28 2.39 2uwqA5 PRO 3 HB3 0.11 -0.00 0.07 -0.04 2.02 2.16 2uwqA5 PRO 3 HG2 0.08 0.02 0.06 -0.04 2.03 2.14 2uwqA5 PRO 3 HG3 0.05 0.04 0.06 -0.04 2.03 2.14 2uwqA5 PRO 3 HD2 0.04 0.07 0.24 -0.04 3.68 3.98 2uwqA5 PRO 3 HD3 0.02 0.21 0.23 -0.04 3.65 4.07 2uwqA5 MET 4 H 0.38 0.26 0.24 -0.55 8.47 8.81 2uwqA5 MET 4 HA 0.20 0.15 0.60 -0.75 4.52 4.72 2uwqA5 MET 4 HB2 -0.12 -0.04 0.01 -0.04 2.15 1.96 2uwqA5 MET 4 HB3 -0.10 -0.09 0.20 -0.04 2.03 2.00 2uwqA5 MET 4 HG2 0.13 0.05 0.01 -0.04 2.63 2.78 2uwqA5 MET 4 HG3 0.37 0.07 -0.78 -0.04 2.56 2.18 2uwqA5 MET 4 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.03 2uwqA5 PHE 5 H -0.24 0.24 0.19 -0.55 8.34 7.98 2uwqA5 PHE 5 HA -0.20 0.03 0.99 -0.75 4.62 4.69 2uwqA5 PHE 5 HB2 -0.08 0.01 -0.27 -0.04 3.15 2.76 2uwqA5 PHE 5 HB3 -0.06 0.01 -0.27 -0.04 3.06 2.69 2uwqA5 PHE 5 HD2 -0.03 -0.07 -0.22 -0.04 7.28 6.92 2uwqA5 PHE 5 HE2 -0.01 0.03 -0.09 -0.04 7.38 7.26 2uwqA5 PHE 5 HZ -0.02 0.04 -0.06 -0.04 7.32 7.24 2uwqA5 LEU 6 H -0.00 0.51 0.29 -0.55 8.37 8.62 2uwqA5 LEU 6 HA -0.43 0.21 0.88 -0.75 4.35 4.25 2uwqA5 LEU 6 HB2 -0.67 0.03 -0.12 -0.04 1.64 0.85 2uwqA5 LEU 6 HB3 -0.39 -0.04 0.12 -0.04 1.64 1.29 2uwqA5 LEU 6 HG -2.58 0.09 -0.17 -0.04 1.64 -1.06 2uwqA5 LEU 6 HD13 -0.96 -0.00 -0.08 -0.04 0.93 -0.15 2uwqA5 LEU 6 HD23 -0.34 -0.03 -0.22 -0.04 0.89 0.26 2uwqA5 THR 7 H 0.19 0.24 0.08 -0.55 8.28 8.23 2uwqA5 THR 7 HA 0.17 0.06 0.76 -0.75 4.39 4.63 2uwqA5 THR 7 HB 0.10 0.04 0.15 -0.04 4.32 4.57 2uwqA5 THR 7 HG23 0.00 0.02 -0.20 -0.04 1.22 1.01 2uwqA5 VAL 8 H 0.14 0.64 0.14 -0.55 8.24 8.61 2uwqA5 VAL 8 HA 0.19 0.06 0.51 -0.75 4.13 4.14 2uwqA5 VAL 8 HB 0.09 0.06 0.03 -0.04 2.12 2.25 2uwqA5 VAL 8 HG13 0.11 0.04 -0.11 -0.04 0.97 0.98 2uwqA5 VAL 8 HG23 -0.01 -0.05 -0.10 -0.04 0.95 0.75 2uwqA5 TYR 9 H 0.26 0.01 0.11 -0.55 8.29 8.12 2uwqA5 TYR 9 HA 0.14 0.18 1.24 -0.75 4.56 5.36 2uwqA5 TYR 9 HB2 0.21 -0.12 0.41 -0.04 3.06 3.52 2uwqA5 TYR 9 HB3 0.20 0.14 0.09 -0.04 2.98 3.37 2uwqA5 TYR 9 HD2 0.15 0.03 -0.29 -0.04 7.15 7.00 2uwqA5 TYR 9 HE2 0.02 -0.06 -0.08 -0.04 6.85 6.69 2uwqA5 LEU 10 H -0.16 0.42 0.07 -0.55 8.37 8.15 2uwqA5 LEU 10 HA -0.07 0.10 0.73 -0.75 4.35 4.36 2uwqA5 LEU 10 HB2 -1.00 -0.06 -0.12 -0.04 1.64 0.41 2uwqA5 LEU 10 HB3 -0.69 -0.04 -0.10 -0.04 1.64 0.77 2uwqA5 LEU 10 HG -0.20 -0.02 -0.13 -0.04 1.64 1.25 2uwqA5 LEU 10 HD13 -0.26 0.02 -0.04 -0.04 0.93 0.60 2uwqA5 LEU 10 HD23 -0.06 0.03 0.07 -0.04 0.89 0.89 2uwqA5 SER 11 H -0.08 0.17 0.20 -0.55 8.46 8.20 2uwqA5 SER 11 HA -0.11 0.07 0.36 -0.75 4.49 4.05 2uwqA5 SER 11 HB2 0.03 -0.00 -0.31 -0.04 3.95 3.62 2uwqA5 SER 11 HB3 0.04 -0.02 0.17 -0.04 3.93 4.07 2uwqA5 ASN 12 H 0.01 0.10 0.13 -0.55 8.53 8.22 2uwqA5 ASN 12 HA 0.06 0.23 0.69 -0.75 4.76 4.99 2uwqA5 ASN 12 HB2 0.01 -0.00 0.09 -0.04 2.88 2.94 2uwqA5 ASN 12 HB3 0.02 -0.02 0.16 -0.04 2.79 2.90 2uwqA5 ASN 12 HD21 0.02 -0.02 0.10 -0.04 7.03 7.09 2uwqA5 ASN 12 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 2uwqA5 ASN 13 H 0.09 0.43 -0.55 -0.55 8.53 7.95 2uwqA5 ASN 13 HA 0.08 0.16 0.93 -0.75 4.76 5.18 2uwqA5 ASN 13 HB2 0.08 0.11 0.10 -0.04 2.88 3.13 2uwqA5 ASN 13 HB3 0.07 -0.28 0.06 -0.04 2.79 2.59 2uwqA5 ASN 13 HD21 0.06 -0.19 0.16 -0.04 7.03 7.01 2uwqA5 ASN 13 HD22 0.03 0.05 0.03 -0.04 7.74 7.81 2uwqA5 GLU 14 H 0.12 0.17 0.13 -0.55 8.60 8.48 2uwqA5 GLU 14 HA 0.53 0.23 0.59 -0.75 4.29 4.89 2uwqA5 GLU 14 HB2 0.14 -0.02 0.10 -0.04 2.09 2.27 2uwqA5 GLU 14 HB3 0.20 0.02 0.09 -0.04 1.99 2.25 2uwqA5 GLU 14 HG2 0.13 -0.01 -0.01 -0.04 2.34 2.41 2uwqA5 GLU 14 HG3 0.28 0.02 0.03 -0.04 2.34 2.63 2uwqA5 GLN 15 H 0.06 -0.08 -0.39 -0.55 8.47 7.51 2uwqA5 GLN 15 HA 0.14 0.24 0.81 -0.75 4.36 4.80 2uwqA5 GLN 15 HB2 0.05 -0.08 -0.08 -0.04 2.15 2.00 2uwqA5 GLN 15 HB3 -0.01 0.01 -0.05 -0.04 2.02 1.93 2uwqA5 GLN 15 HG2 0.11 0.07 0.03 -0.04 2.40 2.58 2uwqA5 GLN 15 HG3 0.04 -0.02 -0.00 -0.04 2.39 2.37 2uwqA5 GLN 15 HE21 0.31 0.07 0.09 -0.04 6.97 7.40 2uwqA5 GLN 15 HE22 0.27 -0.02 0.07 -0.04 7.69 7.97 2uwqA5 HIS 16 H -0.03 0.04 -0.11 -0.55 8.41 7.77 2uwqA5 HIS 16 HA -0.40 0.17 0.94 -0.75 4.63 4.59 2uwqA5 HIS 16 HB2 -0.12 -0.09 0.06 -0.04 3.26 3.08 2uwqA5 HIS 16 HB3 -0.10 0.26 0.22 -0.04 3.20 3.54 2uwqA5 HIS 16 HD2 -0.06 -0.03 -0.08 -0.04 6.97 6.76 2uwqA5 HIS 16 HE1 -0.12 0.03 -0.02 -0.04 7.75 7.60 2uwqA5 PHE 17 H -0.58 0.27 0.24 -0.55 8.34 7.72 2uwqA5 PHE 17 HA -0.18 0.05 1.05 -0.75 4.62 4.79 2uwqA5 PHE 17 HB2 0.04 -0.01 -0.10 -0.04 3.15 3.05 2uwqA5 PHE 17 HB3 -0.60 0.03 -0.22 -0.04 3.06 2.23 2uwqA5 PHE 17 HD2 -0.20 -0.06 -0.43 -0.04 7.28 6.54 2uwqA5 PHE 17 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 2uwqA5 PHE 17 HZ 0.02 -0.03 -0.00 -0.04 7.32 7.26 2uwqA5 THR 18 H 0.19 0.86 0.19 -0.55 8.28 8.97 2uwqA5 THR 18 HA 0.12 0.14 0.94 -0.75 4.39 4.83 2uwqA5 THR 18 HB -0.02 0.05 -0.19 -0.04 4.32 4.12 2uwqA5 THR 18 HG23 0.02 0.00 -0.14 -0.04 1.22 1.06 2uwqA5 GLU 19 H 0.18 0.19 0.13 -0.55 8.60 8.55 2uwqA5 GLU 19 HA 0.13 0.32 1.14 -0.75 4.29 5.13 2uwqA5 GLU 19 HB2 0.33 -0.03 -0.16 -0.04 2.09 2.19 2uwqA5 GLU 19 HB3 0.28 -0.05 -0.08 -0.04 1.99 2.09 2uwqA5 GLU 19 HG2 0.28 0.01 0.02 -0.04 2.34 2.60 2uwqA5 GLU 19 HG3 0.08 0.02 0.02 -0.04 2.34 2.42 2uwqA5 VAL 20 H 0.09 0.44 0.29 -0.55 8.24 8.51 2uwqA5 VAL 20 HA 0.01 0.23 0.76 -0.75 4.13 4.38 2uwqA5 VAL 20 HB -0.02 -0.12 -0.12 -0.04 2.12 1.82 2uwqA5 VAL 20 HG13 -0.00 0.03 0.02 -0.04 0.97 0.98 2uwqA5 VAL 20 HG23 0.00 0.04 -0.40 -0.04 0.95 0.55 2uwqA5 PRO 21 HA 0.10 0.10 0.62 -0.51 4.44 4.76 2uwqA5 PRO 21 HB2 0.02 0.04 0.05 -0.04 2.28 2.36 2uwqA5 PRO 21 HB3 -0.01 0.02 0.04 -0.04 2.02 2.04 2uwqA5 PRO 21 HG2 -0.00 0.02 0.18 -0.04 2.03 2.19 2uwqA5 PRO 21 HG3 -0.03 0.06 0.09 -0.04 2.03 2.11 2uwqA5 PRO 21 HD2 -0.01 0.10 0.20 -0.04 3.68 3.94 2uwqA5 PRO 21 HD3 -0.04 0.16 0.14 -0.04 3.65 3.87 2uwqA5 VAL 22 H -0.05 0.31 0.49 -0.55 8.24 8.45 2uwqA5 VAL 22 HA 0.00 0.16 1.04 -0.75 4.13 4.58 2uwqA5 VAL 22 HB -0.05 -0.03 0.03 -0.04 2.12 2.03 2uwqA5 VAL 22 HG13 -0.18 0.04 0.05 -0.04 0.97 0.83 2uwqA5 VAL 22 HG23 -0.08 -0.03 -0.03 -0.04 0.95 0.77 2uwqA5 THR 23 H 0.06 0.10 0.24 -0.55 8.28 8.13 2uwqA5 THR 23 HA 0.45 0.23 0.86 -0.75 4.39 5.17 2uwqA5 THR 23 HB 0.10 0.08 0.01 -0.04 4.32 4.46 2uwqA5 THR 23 HG23 0.10 0.03 -0.03 -0.04 1.22 1.28 2uwqA5 PRO 24 HA 0.21 -0.04 0.41 -0.51 4.44 4.52 2uwqA5 PRO 24 HB2 0.03 0.09 0.22 -0.04 2.28 2.58 2uwqA5 PRO 24 HB3 0.09 -0.03 0.10 -0.04 2.02 2.14 2uwqA5 PRO 24 HG2 -0.02 0.08 0.09 -0.04 2.03 2.13 2uwqA5 PRO 24 HG3 -0.18 0.06 0.07 -0.04 2.03 1.95 2uwqA5 PRO 24 HD2 0.06 0.13 0.13 -0.04 3.68 3.97 2uwqA5 PRO 24 HD3 0.02 0.16 0.16 -0.04 3.65 3.94 2uwqA5 GLU 25 H 0.08 0.65 0.26 -0.55 8.60 9.04 2uwqA5 GLU 25 HA 0.03 0.19 0.72 -0.75 4.29 4.47 2uwqA5 GLU 25 HB2 0.04 -0.05 -0.30 -0.04 2.09 1.74 2uwqA5 GLU 25 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.92 2uwqA5 GLU 25 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.30 2uwqA5 GLU 25 HG3 0.02 0.08 0.07 -0.04 2.34 2.47 2uwqA5 THR 26 H 0.03 0.12 0.26 -0.55 8.28 8.14 2uwqA5 THR 26 HA 0.01 0.21 0.74 -0.75 4.39 4.59 2uwqA5 THR 26 HB -0.01 -0.10 0.05 -0.04 4.32 4.21 2uwqA5 THR 26 HG23 0.00 0.04 0.02 -0.04 1.22 1.25 2uwqA5 ILE 27 H -0.00 0.24 0.17 -0.55 8.25 8.10 2uwqA5 ILE 27 HA -0.02 0.14 0.83 -0.75 4.18 4.37 2uwqA5 ILE 27 HB 0.01 0.05 -0.74 -0.04 1.89 1.16 2uwqA5 ILE 27 HG12 0.01 0.41 0.18 -0.04 1.49 2.04 2uwqA5 ILE 27 HG13 0.01 0.05 -0.08 -0.04 1.21 1.15 2uwqA5 ILE 27 HG23 0.01 0.05 -0.74 -0.04 0.93 0.21 2uwqA5 ILE 27 HD13 0.00 -0.02 0.14 -0.04 0.88 0.96 2uwqA5 CYS 28 H -0.04 0.28 0.13 -0.55 8.50 8.32 2uwqA5 CYS 28 HA -0.03 -0.08 0.31 -0.75 4.58 4.03 2uwqA5 CYS 28 HB2 0.02 0.08 0.05 -0.04 2.97 3.08 2uwqA5 CYS 28 HB3 0.02 0.31 0.24 -0.04 2.97 3.50 2uwqA5 ARG 29 H -0.02 -0.09 -0.99 -0.55 8.46 6.81 2uwqA5 ARG 29 HA -0.00 0.22 0.69 -0.75 4.34 4.49 2uwqA5 ARG 29 HB2 -0.01 -0.16 0.07 -0.04 1.90 1.75 2uwqA5 ARG 29 HB3 -0.00 0.05 -0.00 -0.04 1.80 1.81 2uwqA5 ARG 29 HG2 -0.00 0.02 0.07 -0.04 1.67 1.72 2uwqA5 ARG 29 HG3 -0.00 0.37 0.10 -0.04 1.67 2.10 2uwqA5 ARG 29 HD2 0.00 0.09 0.09 -0.04 3.22 3.36 2uwqA5 ARG 29 HD3 -0.00 -0.25 0.13 -0.04 3.22 3.05 2uwqA5 ASP 30 H -0.03 0.00 -0.05 -0.55 8.40 7.78 2uwqA5 ASP 30 HA -0.01 0.18 0.40 -0.75 4.63 4.44 2uwqA5 ASP 30 HB2 -0.04 -0.10 0.03 -0.04 2.71 2.56 2uwqA5 ASP 30 HB3 -0.03 0.11 -0.13 -0.04 2.70 2.61 2uwqA5 VAL 31 H -0.03 -0.12 -0.47 -0.55 8.24 7.07 2uwqA5 VAL 31 HA -0.00 0.16 0.31 -0.75 4.13 3.84 2uwqA5 VAL 31 HB -0.00 0.01 -0.00 -0.04 2.12 2.09 2uwqA5 VAL 31 HG13 0.05 0.02 -0.18 -0.04 0.97 0.82 2uwqA5 VAL 31 HG23 -0.10 -0.01 -0.05 -0.04 0.95 0.75 2uwqA5 VAL 32 H 0.00 0.32 -0.35 -0.55 8.24 7.67 2uwqA5 VAL 32 HA 0.01 0.13 0.28 -0.75 4.13 3.80 2uwqA5 VAL 32 HB -0.01 0.07 0.13 -0.04 2.12 2.27 2uwqA5 VAL 32 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 2uwqA5 VAL 32 HG23 -0.01 0.05 -0.02 -0.04 0.95 0.93 2uwqA5 ASP 33 H 0.00 0.45 -0.19 -0.55 8.40 8.11 2uwqA5 ASP 33 HA 0.01 0.02 0.34 -0.75 4.63 4.24 2uwqA5 ASP 33 HB2 0.00 0.01 0.15 -0.04 2.71 2.83 2uwqA5 ASP 33 HB3 0.00 -0.04 -0.04 -0.04 2.70 2.58 2uwqA5 LEU 34 H 0.01 0.33 -0.40 -0.55 8.37 7.76 2uwqA5 LEU 34 HA 0.01 0.07 0.52 -0.75 4.35 4.20 2uwqA5 LEU 34 HB2 0.01 0.22 0.09 -0.04 1.64 1.92 2uwqA5 LEU 34 HB3 0.01 -0.06 -0.05 -0.04 1.64 1.50 2uwqA5 LEU 34 HG 0.00 -0.08 -0.01 -0.04 1.64 1.51 2uwqA5 LEU 34 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.75 2uwqA5 LEU 34 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 2uwqA5 CYS 35 H 0.03 0.33 -0.36 -0.55 8.50 7.95 2uwqA5 CYS 35 HA 0.01 0.14 0.81 -0.75 4.58 4.79 2uwqA5 CYS 35 HB2 0.08 0.23 0.13 -0.04 2.97 3.37 2uwqA5 CYS 35 HB3 0.12 -0.04 0.23 -0.04 2.97 3.23 2uwqA5 LYS 36 H 0.05 0.15 -0.68 -0.55 8.42 7.39 2uwqA5 LYS 36 HA 0.10 0.06 0.62 -0.75 4.32 4.35 2uwqA5 LYS 36 HB2 0.03 0.22 0.09 -0.04 1.87 2.17 2uwqA5 LYS 36 HB3 0.04 -0.04 -0.02 -0.04 1.79 1.73 2uwqA5 LYS 36 HG2 -0.01 -0.15 0.10 -0.04 1.46 1.35 2uwqA5 LYS 36 HG3 -0.02 0.01 -0.10 -0.04 1.46 1.31 2uwqA5 LYS 36 HD2 0.01 0.00 0.06 -0.04 1.69 1.73 2uwqA5 LYS 36 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.66 2uwqA5 LYS 36 HE2 0.01 0.11 -0.05 -0.04 2.99 3.01 2uwqA5 LYS 36 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2uwqA5 GLU 37 H 0.10 0.12 0.13 -0.55 8.60 8.41 2uwqA5 GLU 37 HA 0.08 0.23 0.76 -0.75 4.29 4.61 2uwqA5 GLU 37 HB2 0.33 -0.05 -0.13 -0.04 2.09 2.19 2uwqA5 GLU 37 HB3 0.11 0.06 -0.18 -0.04 1.99 1.94 2uwqA5 GLU 37 HG2 0.02 0.02 0.06 -0.04 2.34 2.41 2uwqA5 GLU 37 HG3 -0.04 0.04 -0.18 -0.04 2.34 2.12 2uwqA5 PRO 38 HA 0.03 0.02 0.36 -0.51 4.44 4.34 2uwqA5 PRO 38 HB2 0.02 0.04 0.18 -0.04 2.28 2.48 2uwqA5 PRO 38 HB3 0.02 0.02 0.12 -0.04 2.02 2.13 2uwqA5 PRO 38 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 2uwqA5 PRO 38 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2uwqA5 PRO 38 HD2 0.04 0.10 0.15 -0.04 3.68 3.93 2uwqA5 PRO 38 HD3 0.03 0.14 0.14 -0.04 3.65 3.92 2uwqA5 GLY 39 H 0.02 0.25 0.41 -0.55 8.43 8.57 2uwqA5 GLY 39 HA2 0.02 0.12 0.68 -0.51 4.01 4.32 2uwqA5 GLY 39 HA3 0.01 -0.02 0.36 -0.51 4.01 3.86 2uwqA5 GLU 40 H 0.01 0.13 0.17 -0.55 8.60 8.37 2uwqA5 GLU 40 HA 0.01 0.23 0.88 -0.75 4.29 4.66 2uwqA5 GLU 40 HB2 -0.00 -0.07 0.12 -0.04 2.09 2.10 2uwqA5 GLU 40 HB3 -0.10 0.02 -0.12 -0.04 1.99 1.75 2uwqA5 GLU 40 HG2 0.12 -0.02 -0.29 -0.04 2.34 2.12 2uwqA5 GLU 40 HG3 0.03 0.00 -0.08 -0.04 2.34 2.25 2uwqA5 SER 41 H -0.01 0.32 0.13 -0.55 8.46 8.34 2uwqA5 SER 41 HA -0.02 0.09 0.84 -0.75 4.49 4.65 2uwqA5 SER 41 HB2 0.00 0.01 -0.19 -0.04 3.95 3.73 2uwqA5 SER 41 HB3 0.00 0.04 0.00 -0.04 3.93 3.93 2uwqA5 ASP 42 H -0.01 0.10 0.09 -0.55 8.40 8.03 2uwqA5 ASP 42 HA -0.00 -0.04 0.43 -0.75 4.63 4.27 2uwqA5 ASP 42 HB2 0.00 0.23 0.22 -0.04 2.71 3.12 2uwqA5 ASP 42 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 2uwqA5 CYS 43 H -0.01 0.16 0.17 -0.55 8.50 8.27 2uwqA5 CYS 43 HA -0.01 0.15 0.74 -0.75 4.58 4.71 2uwqA5 CYS 43 HB2 -0.12 -0.10 -0.09 -0.04 2.97 2.62 2uwqA5 CYS 43 HB3 -0.17 0.25 0.09 -0.04 2.97 3.10 2uwqA5 HIS 44 H -0.02 0.35 0.26 -0.55 8.41 8.47 2uwqA5 HIS 44 HA 0.02 0.08 1.03 -0.75 4.63 5.00 2uwqA5 HIS 44 HB2 0.03 -0.01 0.14 -0.04 3.26 3.37 2uwqA5 HIS 44 HB3 0.02 -0.05 -0.04 -0.04 3.20 3.08 2uwqA5 HIS 44 HD2 0.03 -0.01 -0.06 -0.04 6.97 6.88 2uwqA5 HIS 44 HE1 0.06 -0.10 -0.17 -0.04 7.75 7.50 2uwqA5 LEU 45 H 0.23 0.29 0.25 -0.55 8.37 8.59 2uwqA5 LEU 45 HA 0.01 0.23 1.09 -0.75 4.35 4.92 2uwqA5 LEU 45 HB2 0.08 -0.05 -0.02 -0.04 1.64 1.61 2uwqA5 LEU 45 HB3 0.12 -0.02 -0.01 -0.04 1.64 1.70 2uwqA5 LEU 45 HG 0.24 0.04 -0.29 -0.04 1.64 1.59 2uwqA5 LEU 45 HD13 0.20 -0.01 0.08 -0.04 0.93 1.16 2uwqA5 LEU 45 HD23 0.08 -0.03 -0.09 -0.04 0.89 0.81 2uwqA5 ALA 46 H 0.25 0.72 0.46 -0.55 8.40 9.29 2uwqA5 ALA 46 HA 0.34 0.01 1.15 -0.75 4.34 5.08 2uwqA5 ALA 46 HB3 0.16 0.02 0.00 -0.04 1.41 1.55 2uwqA5 GLU 47 H 0.27 0.80 0.37 -0.55 8.60 9.49 2uwqA5 GLU 47 HA 0.32 0.42 1.09 -0.75 4.29 5.36 2uwqA5 GLU 47 HB2 0.59 -0.01 -0.02 -0.04 2.09 2.61 2uwqA5 GLU 47 HB3 0.32 -0.07 -0.17 -0.04 1.99 2.03 2uwqA5 GLU 47 HG2 0.07 0.18 0.03 -0.04 2.34 2.58 2uwqA5 GLU 47 HG3 -0.14 0.00 0.05 -0.04 2.34 2.21 2uwqA5 VAL 48 H 0.63 0.58 0.28 -0.55 8.24 9.18 2uwqA5 VAL 48 HA 0.30 0.47 1.10 -0.75 4.13 5.25 2uwqA5 VAL 48 HB 0.23 -0.00 -0.01 -0.04 2.12 2.30 2uwqA5 VAL 48 HG13 -0.00 -0.02 -0.48 -0.04 0.97 0.43 2uwqA5 VAL 48 HG23 -0.36 -0.00 -0.26 -0.04 0.95 0.29 2uwqA5 TRP 49 H 0.35 0.72 0.13 -0.55 7.97 8.62 2uwqA5 TRP 49 HA -0.04 0.15 0.85 -0.75 4.62 4.84 2uwqA5 TRP 49 HB2 -0.20 0.39 -0.08 -0.04 3.23 3.30 2uwqA5 TRP 49 HB3 -0.04 -0.08 -0.23 -0.04 3.23 2.84 2uwqA5 TRP 49 HD1 -0.09 0.06 -0.18 -0.04 7.22 6.97 2uwqA5 TRP 49 HE1 -0.01 -0.07 -0.09 -0.04 10.20 9.98 2uwqA5 TRP 49 HE3 0.45 0.08 0.05 -0.04 7.59 8.13 2uwqA5 TRP 49 HZ2 0.06 -0.07 -0.10 -0.04 7.44 7.30 2uwqA5 TRP 49 HZ3 0.09 0.06 0.00 -0.04 7.13 7.24 2uwqA5 TRP 49 HH2 0.08 0.21 0.05 -0.04 7.19 7.49 2uwqA5 CYS 50 H -0.05 0.27 0.14 -0.55 8.50 8.31 2uwqA5 CYS 50 HA -0.17 0.05 0.34 -0.75 4.58 4.04 2uwqA5 CYS 50 HB2 -1.20 0.08 -0.36 -0.04 2.97 1.45 2uwqA5 CYS 50 HB3 -0.46 0.02 0.27 -0.04 2.97 2.75 2uwqA5 GLY 51 H -0.14 0.05 -0.46 -0.55 8.43 7.32 2uwqA5 GLY 51 HA2 -0.16 0.19 0.63 -0.51 4.01 4.16 2uwqA5 GLY 51 HA3 -0.10 -0.01 0.23 -0.51 4.01 3.61 2uwqA5 SER 52 H -0.46 0.57 -0.58 -0.55 8.46 7.44 2uwqA5 SER 52 HA -0.15 0.09 0.59 -0.75 4.49 4.27 2uwqA5 SER 52 HB2 -1.12 0.13 0.14 -0.04 3.95 3.06 2uwqA5 SER 52 HB3 -0.20 -0.07 0.19 -0.04 3.93 3.81 2uwqA5 GLU 53 H -0.03 0.29 0.24 -0.55 8.60 8.55 2uwqA5 GLU 53 HA 0.09 0.10 0.88 -0.75 4.29 4.60 2uwqA5 GLU 53 HB2 -0.05 -0.01 -0.08 -0.04 2.09 1.92 2uwqA5 GLU 53 HB3 -0.06 -0.04 -0.05 -0.04 1.99 1.80 2uwqA5 GLU 53 HG2 -0.05 0.12 0.15 -0.04 2.34 2.52 2uwqA5 GLU 53 HG3 -0.02 0.00 0.13 -0.04 2.34 2.41 2uwqA5 ARG 54 H 0.11 0.62 0.30 -0.55 8.46 8.94 2uwqA5 ARG 54 HA 0.01 0.15 0.78 -0.75 4.34 4.53 2uwqA5 ARG 54 HB2 -0.04 0.06 0.01 -0.04 1.90 1.90 2uwqA5 ARG 54 HB3 -0.04 0.02 -0.02 -0.04 1.80 1.72 2uwqA5 ARG 54 HG2 0.03 0.18 -0.45 -0.04 1.67 1.40 2uwqA5 ARG 54 HG3 0.03 -0.00 -0.17 -0.04 1.67 1.48 2uwqA5 ARG 54 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2uwqA5 ARG 54 HD3 -0.01 -0.00 0.10 -0.04 3.22 3.26 2uwqA5 PRO 55 HA 0.15 0.04 0.65 -0.51 4.44 4.77 2uwqA5 PRO 55 HB2 -0.25 0.02 -0.02 -0.04 2.28 1.98 2uwqA5 PRO 55 HB3 -0.12 0.02 0.05 -0.04 2.02 1.92 2uwqA5 PRO 55 HG2 -0.07 0.01 0.15 -0.04 2.03 2.09 2uwqA5 PRO 55 HG3 -0.07 0.04 0.08 -0.04 2.03 2.04 2uwqA5 PRO 55 HD2 -0.02 0.12 0.22 -0.04 3.68 3.95 2uwqA5 PRO 55 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 2uwqA5 VAL 56 H 0.25 0.43 0.51 -0.55 8.24 8.88 2uwqA5 VAL 56 HA 0.05 0.10 0.87 -0.75 4.13 4.41 2uwqA5 VAL 56 HB 0.12 -0.01 -0.04 -0.04 2.12 2.15 2uwqA5 VAL 56 HG13 0.25 0.06 -0.40 -0.04 0.97 0.84 2uwqA5 VAL 56 HG23 0.15 -0.00 -0.28 -0.04 0.95 0.78 2uwqA5 ALA 57 H 0.04 0.17 0.15 -0.55 8.40 8.21 2uwqA5 ALA 57 HA 0.06 0.11 0.60 -0.75 4.34 4.35 2uwqA5 ALA 57 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2uwqA5 ASP 58 H 0.06 0.23 0.24 -0.55 8.40 8.39 2uwqA5 ASP 58 HA 0.05 0.04 0.38 -0.75 4.63 4.34 2uwqA5 ASP 58 HB2 0.03 0.00 0.06 -0.04 2.71 2.76 2uwqA5 ASP 58 HB3 0.02 0.07 0.15 -0.04 2.70 2.90 2uwqA5 ASN 59 H 0.02 -0.01 -0.67 -0.55 8.53 7.33 2uwqA5 ASN 59 HA 0.01 0.23 0.66 -0.75 4.76 4.90 2uwqA5 ASN 59 HB2 0.01 -0.05 -0.00 -0.04 2.88 2.79 2uwqA5 ASN 59 HB3 0.01 0.02 0.04 -0.04 2.79 2.82 2uwqA5 ASN 59 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.98 2uwqA5 ASN 59 HD22 0.01 0.02 0.00 -0.04 7.74 7.72 2uwqA5 GLU 60 H 0.02 0.37 -0.52 -0.55 8.60 7.93 2uwqA5 GLU 60 HA 0.02 0.13 0.74 -0.75 4.29 4.43 2uwqA5 GLU 60 HB2 0.04 0.03 0.03 -0.04 2.09 2.14 2uwqA5 GLU 60 HB3 0.03 0.02 -0.09 -0.04 1.99 1.91 2uwqA5 GLU 60 HG2 0.02 -0.15 -0.17 -0.04 2.34 2.00 2uwqA5 GLU 60 HG3 0.03 -0.17 0.10 -0.04 2.34 2.27 2uwqA5 ARG 61 H 0.03 0.16 0.07 -0.55 8.46 8.17 2uwqA5 ARG 61 HA 0.01 0.31 0.50 -0.75 4.34 4.40 2uwqA5 ARG 61 HB2 0.06 0.05 0.07 -0.04 1.90 2.04 2uwqA5 ARG 61 HB3 0.12 -0.16 -0.09 -0.04 1.80 1.63 2uwqA5 ARG 61 HG2 0.08 -0.20 -0.24 -0.04 1.67 1.27 2uwqA5 ARG 61 HG3 0.04 0.21 -0.33 -0.04 1.67 1.55 2uwqA5 ARG 61 HD2 0.03 0.03 -0.20 -0.04 3.22 3.03 2uwqA5 ARG 61 HD3 0.04 -0.00 -0.11 -0.04 3.22 3.11 2uwqA5 MET 62 H -0.07 0.33 0.15 -0.55 8.47 8.33 2uwqA5 MET 62 HA -0.26 0.07 0.27 -0.75 4.52 3.84 2uwqA5 MET 62 HB2 -0.31 0.00 0.06 -0.04 2.15 1.86 2uwqA5 MET 62 HB3 -0.62 -0.08 0.00 -0.04 2.03 1.30 2uwqA5 MET 62 HG2 -0.51 0.03 -0.28 -0.04 2.63 1.83 2uwqA5 MET 62 HG3 -0.47 -0.06 -0.26 -0.04 2.56 1.72 2uwqA5 MET 62 HE3 -0.40 -0.01 -0.09 -0.04 2.10 1.57 2uwqA5 PHE 63 H -0.46 0.15 -0.12 -0.55 8.34 7.36 2uwqA5 PHE 63 HA -0.01 0.11 0.33 -0.75 4.62 4.29 2uwqA5 PHE 63 HB2 -0.01 0.02 -0.09 -0.04 3.15 3.03 2uwqA5 PHE 63 HB3 -0.02 0.08 0.02 -0.04 3.06 3.10 2uwqA5 PHE 63 HD2 -0.03 -0.04 -0.05 -0.04 7.28 7.12 2uwqA5 PHE 63 HE2 -0.01 -0.07 -0.04 -0.04 7.38 7.21 2uwqA5 PHE 63 HZ 0.00 -0.16 0.23 -0.04 7.32 7.35 2uwqA5 ASP 64 H 0.16 -0.04 -0.70 -0.55 8.40 7.27 2uwqA5 ASP 64 HA 0.08 0.06 0.31 -0.75 4.63 4.33 2uwqA5 ASP 64 HB2 0.08 -0.10 0.08 -0.04 2.71 2.72 2uwqA5 ASP 64 HB3 0.05 0.07 0.08 -0.04 2.70 2.85 2uwqA5 VAL 65 H 0.07 0.77 -0.23 -0.55 8.24 8.30 2uwqA5 VAL 65 HA 0.05 0.06 0.50 -0.75 4.13 3.98 2uwqA5 VAL 65 HB 0.21 0.13 -0.01 -0.04 2.12 2.41 2uwqA5 VAL 65 HG13 0.26 -0.02 -0.09 -0.04 0.97 1.08 2uwqA5 VAL 65 HG23 0.05 -0.03 -0.18 -0.04 0.95 0.75 2uwqA5 LEU 66 H 0.15 0.25 -0.30 -0.55 8.37 7.93 2uwqA5 LEU 66 HA 0.46 0.05 0.51 -0.75 4.35 4.61 2uwqA5 LEU 66 HB2 0.06 -0.03 0.11 -0.04 1.64 1.74 2uwqA5 LEU 66 HB3 0.06 0.01 0.03 -0.04 1.64 1.69 2uwqA5 LEU 66 HG -0.21 -0.08 0.23 -0.04 1.64 1.53 2uwqA5 LEU 66 HD13 -0.07 -0.01 0.00 -0.04 0.93 0.81 2uwqA5 LEU 66 HD23 -0.12 -0.03 -0.08 -0.04 0.89 0.62 2uwqA5 GLN 67 H 0.10 0.30 -0.51 -0.55 8.47 7.82 2uwqA5 GLN 67 HA 0.04 0.13 0.58 -0.75 4.36 4.36 2uwqA5 GLN 67 HB2 0.05 0.10 0.10 -0.04 2.15 2.36 2uwqA5 GLN 67 HB3 0.02 -0.02 0.00 -0.04 2.02 1.98 2uwqA5 GLN 67 HG2 0.02 -0.00 0.03 -0.04 2.40 2.41 2uwqA5 GLN 67 HG3 0.05 -0.01 -0.08 -0.04 2.39 2.32 2uwqA5 GLN 67 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 2uwqA5 GLN 67 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.59 2uwqA5 ARG 68 H -0.01 0.22 -0.42 -0.55 8.46 7.69 2uwqA5 ARG 68 HA -0.05 0.14 0.62 -0.75 4.34 4.29 2uwqA5 ARG 68 HB2 -0.14 -0.02 0.03 -0.04 1.90 1.73 2uwqA5 ARG 68 HB3 -0.10 -0.02 0.04 -0.04 1.80 1.68 2uwqA5 ARG 68 HG2 -0.31 0.02 0.10 -0.04 1.67 1.44 2uwqA5 ARG 68 HG3 -0.80 -0.05 -0.00 -0.04 1.67 0.77 2uwqA5 ARG 68 HD2 -0.69 -0.00 -0.12 -0.04 3.22 2.37 2uwqA5 ARG 68 HD3 -0.27 -0.00 -0.18 -0.04 3.22 2.72 2uwqA5 PHE 69 H -0.08 0.10 -0.24 -0.55 8.34 7.58 2uwqA5 PHE 69 HA -0.32 0.06 0.34 -0.75 4.62 3.94 2uwqA5 PHE 69 HB2 -0.74 0.03 -0.03 -0.04 3.15 2.37 2uwqA5 PHE 69 HB3 -2.41 -0.02 -0.09 -0.04 3.06 0.50 2uwqA5 PHE 69 HD2 -0.32 -0.01 0.04 -0.04 7.28 6.94 2uwqA5 PHE 69 HE2 0.04 -0.08 -0.40 -0.04 7.38 6.90 2uwqA5 PHE 69 HZ -0.14 -0.07 -0.13 -0.04 7.32 6.94 2uwqA5 GLY 70 H -0.09 0.26 -0.28 -0.55 8.43 7.78 2uwqA5 GLY 70 HA2 0.06 0.01 0.55 -0.51 4.01 4.12 2uwqA5 GLY 70 HA3 0.02 0.11 0.11 -0.51 4.01 3.74 2uwqA5 SER 71 H 0.05 0.12 0.04 -0.55 8.46 8.12 2uwqA5 SER 71 HA -0.01 0.18 0.63 -0.75 4.49 4.54 2uwqA5 SER 71 HB2 0.05 -0.02 0.15 -0.04 3.95 4.09 2uwqA5 SER 71 HB3 0.02 0.01 -0.03 -0.04 3.93 3.89 2uwqA5 GLN 72 H 0.01 0.08 -0.02 -0.55 8.47 7.99 2uwqA5 GLN 72 HA -0.06 0.05 0.43 -0.75 4.36 4.02 2uwqA5 GLN 72 HB2 0.10 0.03 0.09 -0.04 2.15 2.33 2uwqA5 GLN 72 HB3 -0.02 0.01 -0.05 -0.04 2.02 1.92 2uwqA5 GLN 72 HG2 0.06 0.05 -0.02 -0.04 2.40 2.44 2uwqA5 GLN 72 HG3 0.05 -0.04 -0.02 -0.04 2.39 2.34 2uwqA5 GLN 72 HE21 0.12 0.01 -0.01 -0.04 6.97 7.05 2uwqA5 GLN 72 HE22 0.14 0.03 -0.00 -0.04 7.69 7.81 2uwqA5 ARG 73 H -0.13 0.35 0.30 -0.55 8.46 8.43 2uwqA5 ARG 73 HA -0.38 0.17 0.51 -0.75 4.34 3.89 2uwqA5 ARG 73 HB2 -0.10 -0.06 0.06 -0.04 1.90 1.76 2uwqA5 ARG 73 HB3 -0.08 0.18 0.07 -0.04 1.80 1.92 2uwqA5 ARG 73 HG2 -0.10 -0.22 0.16 -0.04 1.67 1.47 2uwqA5 ARG 73 HG3 -0.05 -0.02 -0.03 -0.04 1.67 1.53 2uwqA5 ARG 73 HD2 -0.02 0.06 0.07 -0.04 3.22 3.29 2uwqA5 ARG 73 HD3 -0.04 0.09 0.16 -0.04 3.22 3.39 2uwqA5 ASN 74 H -0.16 0.08 -0.09 -0.55 8.53 7.82 2uwqA5 ASN 74 HA -0.24 0.20 0.73 -0.75 4.76 4.70 2uwqA5 ASN 74 HB2 -0.10 -0.03 0.11 -0.04 2.88 2.81 2uwqA5 ASN 74 HB3 -0.09 0.03 0.20 -0.04 2.79 2.89 2uwqA5 ASN 74 HD21 -0.10 0.02 0.09 -0.04 7.03 7.01 2uwqA5 ASN 74 HD22 -0.14 -0.02 0.02 -0.04 7.74 7.56 2uwqA5 GLU 75 H -0.39 0.24 -0.74 -0.55 8.60 7.17 2uwqA5 GLU 75 HA -0.06 0.20 0.79 -0.75 4.29 4.47 2uwqA5 GLU 75 HB2 -0.02 -0.11 -0.25 -0.04 2.09 1.67 2uwqA5 GLU 75 HB3 0.05 0.10 -0.12 -0.04 1.99 1.97 2uwqA5 GLU 75 HG2 0.39 -0.03 -0.01 -0.04 2.34 2.66 2uwqA5 GLU 75 HG3 0.18 -0.01 0.16 -0.04 2.34 2.63 2uwqA5 VAL 76 H -0.52 0.06 0.00 -0.55 8.24 7.22 2uwqA5 VAL 76 HA -0.08 0.14 0.66 -0.75 4.13 4.09 2uwqA5 VAL 76 HB -1.05 0.02 -0.11 -0.04 2.12 0.94 2uwqA5 VAL 76 HG13 -1.91 0.01 0.03 -0.04 0.97 -0.94 2uwqA5 VAL 76 HG23 -1.21 -0.01 -0.33 -0.04 0.95 -0.64 2uwqA5 ARG 77 H -0.29 0.33 0.18 -0.55 8.46 8.12 2uwqA5 ARG 77 HA -0.62 0.15 0.93 -0.75 4.34 4.05 2uwqA5 ARG 77 HB2 -0.09 0.16 0.19 -0.04 1.90 2.11 2uwqA5 ARG 77 HB3 -1.02 0.02 -0.05 -0.04 1.80 0.71 2uwqA5 ARG 77 HG2 -0.30 0.01 -0.04 -0.04 1.67 1.30 2uwqA5 ARG 77 HG3 -0.24 0.08 -0.08 -0.04 1.67 1.39 2uwqA5 ARG 77 HD2 -0.05 0.02 -0.13 -0.04 3.22 3.02 2uwqA5 ARG 77 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.09 2uwqA5 PHE 78 H -0.51 0.47 0.28 -0.55 8.34 8.03 2uwqA5 PHE 78 HA -0.54 0.41 1.16 -0.75 4.62 4.90 2uwqA5 PHE 78 HB2 -0.15 0.09 -0.26 -0.04 3.15 2.80 2uwqA5 PHE 78 HB3 -0.10 -0.07 0.01 -0.04 3.06 2.86 2uwqA5 PHE 78 HD2 -0.08 0.17 -0.02 -0.04 7.28 7.31 2uwqA5 PHE 78 HE2 -0.09 0.01 -0.07 -0.04 7.38 7.19 2uwqA5 PHE 78 HZ -0.25 0.07 -0.07 -0.04 7.32 7.03 2uwqA5 PHE 79 H 0.18 0.52 0.39 -0.55 8.34 8.88 2uwqA5 PHE 79 HA 0.20 -0.01 1.01 -0.75 4.62 5.06 2uwqA5 PHE 79 HB2 0.03 -0.02 -0.10 -0.04 3.15 3.02 2uwqA5 PHE 79 HB3 0.09 0.13 0.06 -0.04 3.06 3.30 2uwqA5 PHE 79 HD2 -0.21 0.00 -0.09 -0.04 7.28 6.94 2uwqA5 PHE 79 HE2 -0.21 -0.13 -0.22 -0.04 7.38 6.78 2uwqA5 PHE 79 HZ -0.13 -0.00 0.15 -0.04 7.32 7.29 2uwqA5 LEU 80 H 0.24 0.61 0.32 -0.55 8.37 8.99 2uwqA5 LEU 80 HA 0.10 0.03 0.85 -0.75 4.35 4.57 2uwqA5 LEU 80 HB2 0.16 0.04 0.21 -0.04 1.64 2.01 2uwqA5 LEU 80 HB3 0.32 0.02 0.14 -0.04 1.64 2.07 2uwqA5 LEU 80 HG 0.13 0.16 -0.05 -0.04 1.64 1.83 2uwqA5 LEU 80 HD13 -0.09 -0.01 -0.20 -0.04 0.93 0.59 2uwqA5 LEU 80 HD23 0.05 -0.07 -0.44 -0.04 0.89 0.40 2uwqA5 ARG 81 H -0.08 0.49 0.33 -0.55 8.46 8.66 2uwqA5 ARG 81 HA 0.07 0.12 0.81 -0.75 4.34 4.58 2uwqA5 ARG 81 HB2 -0.45 -0.03 0.17 -0.04 1.90 1.54 2uwqA5 ARG 81 HB3 -0.08 -0.01 -0.04 -0.04 1.80 1.63 2uwqA5 ARG 81 HG2 -0.19 -0.00 -0.13 -0.04 1.67 1.31 2uwqA5 ARG 81 HG3 -0.75 -0.04 -0.17 -0.04 1.67 0.67 2uwqA5 ARG 81 HD2 -0.04 -0.04 -0.14 -0.04 3.22 2.96 2uwqA5 ARG 81 HD3 -0.01 -0.00 -0.10 -0.04 3.22 3.07 2uwqA5 HIS 82 H 0.21 0.21 0.12 -0.55 8.41 8.41 2uwqA5 HIS 82 HA 0.00 0.15 0.91 -0.75 4.63 4.94 2uwqA5 HIS 82 HB2 0.01 -0.03 0.13 -0.04 3.26 3.34 2uwqA5 HIS 82 HB3 0.01 0.05 -0.02 -0.04 3.20 3.20 2uwqA5 HIS 82 HD2 0.00 -0.05 -0.69 -0.04 6.97 6.18 2uwqA5 HIS 82 HE1 0.01 -0.11 -0.36 -0.04 7.75 7.25 2uwqA5 GLU 83 H 0.03 0.27 0.11 -0.55 8.60 8.47 2uwqA5 GLU 83 HA 0.05 0.16 0.49 -0.75 4.29 4.24 2uwqA5 GLU 83 HB2 0.05 -0.01 0.04 -0.04 2.09 2.13 2uwqA5 GLU 83 HB3 0.03 0.10 0.14 -0.04 1.99 2.22 2uwqA5 GLU 83 HG2 0.03 0.00 0.05 -0.04 2.34 2.38 2uwqA5 GLU 83 HG3 0.04 0.00 0.02 -0.04 2.34 2.37