============================================================================= 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 -1.423 -6.663 -7.523 -99.200 -91.000 TYR 12 0.840 4.303 -6.972 4.271 -99.200 -91.000 HIS 19 0.900 -1.954 -11.042 8.392 -99.200 -91.000 PHE 20 1.000 1.612 -11.317 1.614 -99.200 -91.000 HIS 47 0.900 2.203 5.919 8.082 -99.200 -91.000 TRP 52 1.040 12.061 -0.281 -4.122 -99.200 -91.000 TRP6 52 1.020 12.110 2.058 -4.279 -99.200 -91.000 PHE 66 1.000 -3.725 2.317 -10.457 -99.200 -91.000 PHE 72 1.000 6.814 2.292 -3.552 -99.200 -91.000 PHE 81 1.000 2.158 0.097 -1.322 -99.200 -91.000 PHE 82 1.000 5.731 -1.965 4.376 -99.200 -91.000 HIS 85 0.900 -4.484 -0.334 13.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uwqA9 GLY -2 HA2 0.00 -0.02 0.10 -0.51 4.01 3.59 2uwqA9 GLY -2 HA3 0.00 -0.04 0.20 -0.51 4.01 3.67 2uwqA9 GLY -1 H 0.00 0.22 0.05 -0.55 8.43 8.16 2uwqA9 GLY -1 HA2 0.01 0.13 0.95 -0.51 4.01 4.60 2uwqA9 GLY -1 HA3 0.01 0.00 0.27 -0.51 4.01 3.78 2uwqA9 SER 0 H 0.02 0.14 0.12 -0.55 8.46 8.20 2uwqA9 SER 0 HA 0.00 0.08 0.59 -0.75 4.49 4.41 2uwqA9 SER 0 HB2 0.05 0.01 0.10 -0.04 3.95 4.07 2uwqA9 SER 0 HB3 0.03 -0.03 0.06 -0.04 3.93 3.94 2uwqA9 MET 1 H -0.03 0.14 0.13 -0.55 8.47 8.17 2uwqA9 MET 1 HA -0.02 0.13 0.58 -0.75 4.52 4.46 2uwqA9 MET 1 HB2 -0.02 -0.01 0.17 -0.04 2.15 2.26 2uwqA9 MET 1 HB3 -0.01 0.09 -0.22 -0.04 2.03 1.85 2uwqA9 MET 1 HG2 -0.01 0.09 -0.07 -0.04 2.63 2.59 2uwqA9 MET 1 HG3 -0.03 -0.02 -0.06 -0.04 2.56 2.41 2uwqA9 MET 1 HE3 -0.02 -0.00 0.00 -0.04 2.10 2.04 2uwqA9 MET 2 H -0.10 0.06 -0.03 -0.55 8.47 7.85 2uwqA9 MET 2 HA -0.11 0.29 0.98 -0.75 4.52 4.92 2uwqA9 MET 2 HB2 -0.15 -0.08 0.17 -0.04 2.15 2.05 2uwqA9 MET 2 HB3 -0.15 0.07 0.07 -0.04 2.03 1.98 2uwqA9 MET 2 HG2 -0.06 -0.00 -0.36 -0.04 2.63 2.17 2uwqA9 MET 2 HG3 -0.06 -0.02 -0.02 -0.04 2.56 2.42 2uwqA9 MET 2 HE3 -0.05 0.04 0.08 -0.04 2.10 2.12 2uwqA9 PRO 3 HA -0.43 0.00 0.48 -0.51 4.44 3.98 2uwqA9 PRO 3 HB2 -0.02 0.05 -0.02 -0.04 2.28 2.25 2uwqA9 PRO 3 HB3 -0.02 -0.00 0.07 -0.04 2.02 2.03 2uwqA9 PRO 3 HG2 -0.06 0.03 0.07 -0.04 2.03 2.03 2uwqA9 PRO 3 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 2uwqA9 PRO 3 HD2 -0.09 0.16 0.19 -0.04 3.68 3.91 2uwqA9 PRO 3 HD3 -0.08 0.11 -0.22 -0.04 3.65 3.42 2uwqA9 MET 4 H -0.12 0.21 0.29 -0.55 8.47 8.31 2uwqA9 MET 4 HA 0.16 0.18 0.64 -0.75 4.52 4.75 2uwqA9 MET 4 HB2 0.10 -0.10 -0.00 -0.04 2.15 2.10 2uwqA9 MET 4 HB3 0.05 -0.04 0.18 -0.04 2.03 2.18 2uwqA9 MET 4 HG2 -0.12 0.28 -0.18 -0.04 2.63 2.57 2uwqA9 MET 4 HG3 -0.44 0.09 -0.35 -0.04 2.56 1.82 2uwqA9 MET 4 HE3 -0.04 0.00 0.02 -0.04 2.10 2.04 2uwqA9 PHE 5 H 0.12 0.31 0.19 -0.55 8.34 8.41 2uwqA9 PHE 5 HA 0.06 0.04 0.75 -0.75 4.62 4.72 2uwqA9 PHE 5 HB2 0.01 0.13 -0.38 -0.04 3.15 2.86 2uwqA9 PHE 5 HB3 0.03 0.01 -0.27 -0.04 3.06 2.79 2uwqA9 PHE 5 HD2 0.01 -0.10 -0.21 -0.04 7.28 6.93 2uwqA9 PHE 5 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.26 2uwqA9 PHE 5 HZ -0.01 0.03 -0.07 -0.04 7.32 7.23 2uwqA9 LEU 6 H 0.03 0.53 0.29 -0.55 8.37 8.67 2uwqA9 LEU 6 HA -0.26 0.25 0.94 -0.75 4.35 4.52 2uwqA9 LEU 6 HB2 -0.97 0.10 -0.04 -0.04 1.64 0.70 2uwqA9 LEU 6 HB3 -0.40 -0.10 -0.03 -0.04 1.64 1.06 2uwqA9 LEU 6 HG -0.49 0.09 -0.54 -0.04 1.64 0.66 2uwqA9 LEU 6 HD13 -1.63 -0.01 -0.12 -0.04 0.93 -0.86 2uwqA9 LEU 6 HD23 -0.20 -0.02 -0.06 -0.04 0.89 0.57 2uwqA9 THR 7 H 0.03 0.25 0.10 -0.55 8.28 8.11 2uwqA9 THR 7 HA 0.10 0.11 0.83 -0.75 4.39 4.68 2uwqA9 THR 7 HB -0.04 0.05 0.15 -0.04 4.32 4.43 2uwqA9 THR 7 HG23 -0.02 0.01 -0.21 -0.04 1.22 0.97 2uwqA9 VAL 8 H 0.12 0.69 0.16 -0.55 8.24 8.66 2uwqA9 VAL 8 HA 0.13 0.10 0.57 -0.75 4.13 4.17 2uwqA9 VAL 8 HB 0.07 0.03 -0.00 -0.04 2.12 2.18 2uwqA9 VAL 8 HG13 0.09 0.01 -0.10 -0.04 0.97 0.93 2uwqA9 VAL 8 HG23 0.00 -0.05 -0.06 -0.04 0.95 0.81 2uwqA9 TYR 9 H 0.22 0.01 0.19 -0.55 8.29 8.16 2uwqA9 TYR 9 HA 0.11 0.24 1.22 -0.75 4.56 5.38 2uwqA9 TYR 9 HB2 0.21 -0.08 0.35 -0.04 3.06 3.50 2uwqA9 TYR 9 HB3 0.21 -0.03 0.00 -0.04 2.98 3.13 2uwqA9 TYR 9 HD2 0.14 -0.07 -0.37 -0.04 7.15 6.81 2uwqA9 TYR 9 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 2uwqA9 LEU 10 H -0.19 0.65 0.09 -0.55 8.37 8.37 2uwqA9 LEU 10 HA -0.08 0.15 0.84 -0.75 4.35 4.51 2uwqA9 LEU 10 HB2 -1.24 -0.06 -0.18 -0.04 1.64 0.12 2uwqA9 LEU 10 HB3 -0.89 0.07 -0.14 -0.04 1.64 0.64 2uwqA9 LEU 10 HG -0.22 -0.05 -0.17 -0.04 1.64 1.16 2uwqA9 LEU 10 HD13 -0.17 0.05 -0.04 -0.04 0.93 0.73 2uwqA9 LEU 10 HD23 -0.08 0.03 0.05 -0.04 0.89 0.86 2uwqA9 SER 11 H -0.02 0.17 0.16 -0.55 8.46 8.22 2uwqA9 SER 11 HA 0.06 -0.00 0.41 -0.75 4.49 4.20 2uwqA9 SER 11 HB2 -0.01 0.03 0.18 -0.04 3.95 4.11 2uwqA9 SER 11 HB3 0.03 0.00 0.16 -0.04 3.93 4.09 2uwqA9 ASN 12 H 0.09 0.20 0.30 -0.55 8.53 8.58 2uwqA9 ASN 12 HA 0.06 0.08 0.38 -0.75 4.76 4.53 2uwqA9 ASN 12 HB2 0.17 0.32 -0.38 -0.04 2.88 2.95 2uwqA9 ASN 12 HB3 0.08 -0.35 0.14 -0.04 2.79 2.63 2uwqA9 ASN 12 HD21 0.03 -0.07 0.17 -0.04 7.03 7.12 2uwqA9 ASN 12 HD22 -0.01 0.04 0.07 -0.04 7.74 7.81 2uwqA9 ASN 13 H 0.06 0.19 0.12 -0.55 8.53 8.35 2uwqA9 ASN 13 HA 0.08 0.23 0.78 -0.75 4.76 5.10 2uwqA9 ASN 13 HB2 0.04 -0.00 0.12 -0.04 2.88 2.99 2uwqA9 ASN 13 HB3 0.05 0.02 0.22 -0.04 2.79 3.05 2uwqA9 ASN 13 HD21 0.03 -0.01 0.01 -0.04 7.03 7.02 2uwqA9 ASN 13 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 2uwqA9 GLU 14 H 0.18 0.33 -0.40 -0.55 8.60 8.17 2uwqA9 GLU 14 HA 0.57 0.06 0.22 -0.75 4.29 4.39 2uwqA9 GLU 14 HB2 0.19 -0.03 -0.45 -0.04 2.09 1.76 2uwqA9 GLU 14 HB3 0.29 0.06 0.16 -0.04 1.99 2.45 2uwqA9 GLU 14 HG2 0.50 0.01 0.02 -0.04 2.34 2.82 2uwqA9 GLU 14 HG3 0.17 -0.01 -0.05 -0.04 2.34 2.41 2uwqA9 GLN 15 H 0.07 -0.16 -0.55 -0.55 8.47 7.28 2uwqA9 GLN 15 HA 0.14 0.25 0.83 -0.75 4.36 4.82 2uwqA9 GLN 15 HB2 0.05 0.02 -0.10 -0.04 2.15 2.09 2uwqA9 GLN 15 HB3 0.00 -0.02 -0.05 -0.04 2.02 1.91 2uwqA9 GLN 15 HG2 0.10 -0.01 0.08 -0.04 2.40 2.53 2uwqA9 GLN 15 HG3 0.10 0.09 -0.03 -0.04 2.39 2.51 2uwqA9 GLN 15 HE21 0.06 0.04 -0.01 -0.04 6.97 7.02 2uwqA9 GLN 15 HE22 0.04 -0.03 0.00 -0.04 7.69 7.66 2uwqA9 HIS 16 H -0.02 -0.08 -0.02 -0.55 8.41 7.75 2uwqA9 HIS 16 HA -0.39 0.19 0.90 -0.75 4.63 4.58 2uwqA9 HIS 16 HB2 -0.11 -0.06 0.01 -0.04 3.26 3.06 2uwqA9 HIS 16 HB3 -0.08 0.30 0.05 -0.04 3.20 3.42 2uwqA9 HIS 16 HD2 -0.27 0.04 0.05 -0.04 6.97 6.75 2uwqA9 HIS 16 HE1 -0.05 0.02 -0.05 -0.04 7.75 7.63 2uwqA9 PHE 17 H -0.63 0.29 0.21 -0.55 8.34 7.66 2uwqA9 PHE 17 HA -0.19 0.05 1.00 -0.75 4.62 4.73 2uwqA9 PHE 17 HB2 0.02 -0.00 -0.10 -0.04 3.15 3.03 2uwqA9 PHE 17 HB3 -0.63 -0.01 -0.23 -0.04 3.06 2.15 2uwqA9 PHE 17 HD2 -0.22 -0.07 -0.45 -0.04 7.28 6.50 2uwqA9 PHE 17 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.31 2uwqA9 PHE 17 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.27 2uwqA9 THR 18 H 0.18 0.74 0.16 -0.55 8.28 8.82 2uwqA9 THR 18 HA 0.12 0.15 0.96 -0.75 4.39 4.88 2uwqA9 THR 18 HB -0.01 0.03 -0.23 -0.04 4.32 4.07 2uwqA9 THR 18 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.09 2uwqA9 GLU 19 H 0.20 0.18 0.12 -0.55 8.60 8.56 2uwqA9 GLU 19 HA 0.15 0.23 1.00 -0.75 4.29 4.92 2uwqA9 GLU 19 HB2 0.40 -0.00 -0.12 -0.04 2.09 2.33 2uwqA9 GLU 19 HB3 0.24 -0.02 -0.04 -0.04 1.99 2.13 2uwqA9 GLU 19 HG2 0.29 0.01 0.04 -0.04 2.34 2.64 2uwqA9 GLU 19 HG3 0.16 0.01 0.04 -0.04 2.34 2.51 2uwqA9 VAL 20 H 0.18 0.47 0.25 -0.55 8.24 8.59 2uwqA9 VAL 20 HA 0.07 0.17 0.63 -0.75 4.13 4.25 2uwqA9 VAL 20 HB 0.03 0.04 -0.06 -0.04 2.12 2.09 2uwqA9 VAL 20 HG13 0.03 0.06 -0.08 -0.04 0.97 0.94 2uwqA9 VAL 20 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 2uwqA9 PRO 21 HA 0.22 0.12 0.79 -0.51 4.44 5.06 2uwqA9 PRO 21 HB2 0.04 0.06 0.01 -0.04 2.28 2.35 2uwqA9 PRO 21 HB3 -0.04 0.02 0.02 -0.04 2.02 1.99 2uwqA9 PRO 21 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2uwqA9 PRO 21 HG3 -0.05 0.06 0.05 -0.04 2.03 2.05 2uwqA9 PRO 21 HD2 0.02 0.10 0.24 -0.04 3.68 3.99 2uwqA9 PRO 21 HD3 -0.00 0.16 0.17 -0.04 3.65 3.93 2uwqA9 VAL 22 H 0.20 0.48 0.40 -0.55 8.24 8.77 2uwqA9 VAL 22 HA 0.03 0.15 0.77 -0.75 4.13 4.32 2uwqA9 VAL 22 HB -0.11 0.03 0.20 -0.04 2.12 2.19 2uwqA9 VAL 22 HG13 -0.03 0.04 -0.09 -0.04 0.97 0.85 2uwqA9 VAL 22 HG23 -0.13 -0.01 -0.07 -0.04 0.95 0.70 2uwqA9 THR 23 H -0.04 0.08 0.27 -0.55 8.28 8.05 2uwqA9 THR 23 HA 0.27 0.27 0.91 -0.75 4.39 5.09 2uwqA9 THR 23 HB 0.08 0.11 0.15 -0.04 4.32 4.62 2uwqA9 THR 23 HG23 0.07 0.02 -0.08 -0.04 1.22 1.20 2uwqA9 PRO 24 HA -0.36 -0.02 0.37 -0.51 4.44 3.93 2uwqA9 PRO 24 HB2 -0.00 0.09 0.08 -0.04 2.28 2.41 2uwqA9 PRO 24 HB3 -0.04 -0.01 0.12 -0.04 2.02 2.06 2uwqA9 PRO 24 HG2 0.15 0.10 0.05 -0.04 2.03 2.29 2uwqA9 PRO 24 HG3 0.41 0.03 0.05 -0.04 2.03 2.47 2uwqA9 PRO 24 HD2 0.09 0.16 0.14 -0.04 3.68 4.02 2uwqA9 PRO 24 HD3 0.38 0.15 0.22 -0.04 3.65 4.37 2uwqA9 GLU 25 H -0.08 -0.10 -1.13 -0.55 8.60 6.74 2uwqA9 GLU 25 HA -0.04 0.21 0.75 -0.75 4.29 4.46 2uwqA9 GLU 25 HB2 -0.02 -0.07 0.03 -0.04 2.09 1.99 2uwqA9 GLU 25 HB3 -0.03 0.01 -0.03 -0.04 1.99 1.91 2uwqA9 GLU 25 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 2uwqA9 GLU 25 HG3 -0.02 0.05 0.04 -0.04 2.34 2.38 2uwqA9 THR 26 H -0.07 -0.01 0.11 -0.55 8.28 7.76 2uwqA9 THR 26 HA -0.05 0.15 0.59 -0.75 4.39 4.33 2uwqA9 THR 26 HB -0.05 -0.10 0.02 -0.04 4.32 4.15 2uwqA9 THR 26 HG23 -0.03 0.03 0.04 -0.04 1.22 1.22 2uwqA9 ILE 27 H -0.05 0.23 0.17 -0.55 8.25 8.05 2uwqA9 ILE 27 HA -0.10 0.08 0.76 -0.75 4.18 4.17 2uwqA9 ILE 27 HB -0.04 0.06 -0.34 -0.04 1.89 1.53 2uwqA9 ILE 27 HG12 -0.03 0.01 -0.01 -0.04 1.49 1.43 2uwqA9 ILE 27 HG13 -0.04 0.12 -0.10 -0.04 1.21 1.14 2uwqA9 ILE 27 HG23 -0.07 0.08 -0.89 -0.04 0.93 0.01 2uwqA9 ILE 27 HD13 -0.02 0.03 0.18 -0.04 0.88 1.02 2uwqA9 CYS 28 H -0.09 0.23 0.07 -0.55 8.50 8.17 2uwqA9 CYS 28 HA -0.06 -0.07 0.30 -0.75 4.58 4.00 2uwqA9 CYS 28 HB2 -0.01 0.09 -0.00 -0.04 2.97 3.01 2uwqA9 CYS 28 HB3 -0.00 0.26 0.16 -0.04 2.97 3.34 2uwqA9 ARG 29 H -0.04 -0.08 -0.95 -0.55 8.46 6.84 2uwqA9 ARG 29 HA -0.01 0.21 0.68 -0.75 4.34 4.46 2uwqA9 ARG 29 HB2 -0.03 -0.15 0.05 -0.04 1.90 1.74 2uwqA9 ARG 29 HB3 -0.01 0.06 -0.01 -0.04 1.80 1.80 2uwqA9 ARG 29 HG2 -0.01 0.03 0.06 -0.04 1.67 1.71 2uwqA9 ARG 29 HG3 -0.02 0.37 0.10 -0.04 1.67 2.08 2uwqA9 ARG 29 HD2 -0.03 -0.30 0.14 -0.04 3.22 2.99 2uwqA9 ARG 29 HD3 -0.02 0.02 0.03 -0.04 3.22 3.22 2uwqA9 ASP 30 H -0.03 0.00 -0.07 -0.55 8.40 7.75 2uwqA9 ASP 30 HA -0.00 0.19 0.41 -0.75 4.63 4.47 2uwqA9 ASP 30 HB2 -0.03 -0.08 -0.02 -0.04 2.71 2.54 2uwqA9 ASP 30 HB3 -0.00 0.12 -0.11 -0.04 2.70 2.67 2uwqA9 VAL 31 H -0.04 -0.13 -0.45 -0.55 8.24 7.08 2uwqA9 VAL 31 HA -0.01 0.16 0.28 -0.75 4.13 3.81 2uwqA9 VAL 31 HB -0.03 -0.03 0.01 -0.04 2.12 2.03 2uwqA9 VAL 31 HG13 0.03 0.02 -0.21 -0.04 0.97 0.76 2uwqA9 VAL 31 HG23 -0.15 -0.00 -0.06 -0.04 0.95 0.70 2uwqA9 VAL 32 H 0.00 0.34 -0.38 -0.55 8.24 7.65 2uwqA9 VAL 32 HA 0.04 0.10 0.34 -0.75 4.13 3.85 2uwqA9 VAL 32 HB 0.01 0.06 0.11 -0.04 2.12 2.25 2uwqA9 VAL 32 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 2uwqA9 VAL 32 HG23 0.01 0.01 -0.04 -0.04 0.95 0.88 2uwqA9 ASP 33 H 0.01 0.46 -0.13 -0.55 8.40 8.19 2uwqA9 ASP 33 HA 0.03 -0.01 0.30 -0.75 4.63 4.19 2uwqA9 ASP 33 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 2uwqA9 ASP 33 HB3 0.01 -0.06 0.09 -0.04 2.70 2.70 2uwqA9 LEU 34 H 0.02 0.30 -0.58 -0.55 8.37 7.55 2uwqA9 LEU 34 HA 0.02 0.11 0.62 -0.75 4.35 4.34 2uwqA9 LEU 34 HB2 0.02 0.26 0.08 -0.04 1.64 1.95 2uwqA9 LEU 34 HB3 0.02 -0.06 -0.05 -0.04 1.64 1.50 2uwqA9 LEU 34 HG 0.01 -0.06 -0.10 -0.04 1.64 1.45 2uwqA9 LEU 34 HD13 0.02 -0.05 -0.06 -0.04 0.93 0.80 2uwqA9 LEU 34 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2uwqA9 CYS 35 H 0.03 0.31 -0.25 -0.55 8.50 8.05 2uwqA9 CYS 35 HA -0.02 0.13 0.72 -0.75 4.58 4.65 2uwqA9 CYS 35 HB2 0.06 0.25 0.17 -0.04 2.97 3.41 2uwqA9 CYS 35 HB3 0.07 -0.08 0.25 -0.04 2.97 3.16 2uwqA9 LYS 36 H 0.04 0.19 -0.86 -0.55 8.42 7.24 2uwqA9 LYS 36 HA 0.22 0.08 0.85 -0.75 4.32 4.71 2uwqA9 LYS 36 HB2 0.08 0.32 -0.03 -0.04 1.87 2.19 2uwqA9 LYS 36 HB3 0.08 -0.03 -0.02 -0.04 1.79 1.77 2uwqA9 LYS 36 HG2 0.34 -0.18 0.09 -0.04 1.46 1.67 2uwqA9 LYS 36 HG3 0.15 0.04 -0.12 -0.04 1.46 1.48 2uwqA9 LYS 36 HD2 0.08 -0.04 -0.02 -0.04 1.69 1.67 2uwqA9 LYS 36 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.66 2uwqA9 LYS 36 HE2 0.03 -0.06 -0.16 -0.04 2.99 2.76 2uwqA9 LYS 36 HE3 0.05 0.14 -0.24 -0.04 2.99 2.90 2uwqA9 GLU 37 H 0.07 -0.09 0.05 -0.55 8.60 8.08 2uwqA9 GLU 37 HA 0.01 0.10 0.38 -0.75 4.29 4.02 2uwqA9 GLU 37 HB2 -0.08 -0.01 -0.47 -0.04 2.09 1.49 2uwqA9 GLU 37 HB3 -0.05 -0.02 -0.02 -0.04 1.99 1.86 2uwqA9 GLU 37 HG2 -0.00 -0.07 0.09 -0.04 2.34 2.32 2uwqA9 GLU 37 HG3 -0.01 0.26 0.24 -0.04 2.34 2.79 2uwqA9 PRO 38 HA 0.02 0.15 0.49 -0.51 4.44 4.58 2uwqA9 PRO 38 HB2 0.05 0.06 -0.09 -0.04 2.28 2.26 2uwqA9 PRO 38 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 2uwqA9 PRO 38 HG2 0.12 -0.06 0.01 -0.04 2.03 2.06 2uwqA9 PRO 38 HG3 -0.13 0.09 0.03 -0.04 2.03 1.98 2uwqA9 PRO 38 HD2 -0.16 -0.05 0.18 -0.04 3.68 3.62 2uwqA9 PRO 38 HD3 -0.15 0.21 0.09 -0.04 3.65 3.75 2uwqA9 GLY 39 H 0.16 -0.08 -0.11 -0.55 8.43 7.85 2uwqA9 GLY 39 HA2 0.06 0.16 0.48 -0.51 4.01 4.19 2uwqA9 GLY 39 HA3 0.10 -0.01 0.28 -0.51 4.01 3.87 2uwqA9 GLU 40 H 0.15 0.01 0.06 -0.55 8.60 8.28 2uwqA9 GLU 40 HA 0.04 0.20 0.71 -0.75 4.29 4.49 2uwqA9 GLU 40 HB2 0.22 -0.07 -0.01 -0.04 2.09 2.19 2uwqA9 GLU 40 HB3 -0.11 0.03 -0.11 -0.04 1.99 1.75 2uwqA9 GLU 40 HG2 0.05 0.02 0.05 -0.04 2.34 2.42 2uwqA9 GLU 40 HG3 0.11 -0.00 -0.07 -0.04 2.34 2.34 2uwqA9 SER 41 H 0.00 0.14 0.13 -0.55 8.46 8.19 2uwqA9 SER 41 HA -0.01 0.11 0.67 -0.75 4.49 4.50 2uwqA9 SER 41 HB2 0.00 0.05 0.06 -0.04 3.95 4.01 2uwqA9 SER 41 HB3 0.00 0.02 0.09 -0.04 3.93 4.01 2uwqA9 ASP 42 H -0.01 0.10 0.14 -0.55 8.40 8.09 2uwqA9 ASP 42 HA -0.00 0.00 0.39 -0.75 4.63 4.27 2uwqA9 ASP 42 HB2 -0.00 -0.07 -0.23 -0.04 2.71 2.37 2uwqA9 ASP 42 HB3 0.00 0.12 0.32 -0.04 2.70 3.10 2uwqA9 CYS 43 H -0.02 0.07 0.10 -0.55 8.50 8.11 2uwqA9 CYS 43 HA -0.03 0.27 0.96 -0.75 4.58 5.03 2uwqA9 CYS 43 HB2 -0.18 0.05 -0.15 -0.04 2.97 2.64 2uwqA9 CYS 43 HB3 -0.07 -0.05 -0.00 -0.04 2.97 2.81 2uwqA9 HIS 44 H 0.02 0.35 0.27 -0.55 8.41 8.50 2uwqA9 HIS 44 HA 0.02 0.06 0.83 -0.75 4.63 4.79 2uwqA9 HIS 44 HB2 0.03 -0.00 0.12 -0.04 3.26 3.37 2uwqA9 HIS 44 HB3 0.01 -0.02 -0.20 -0.04 3.20 2.95 2uwqA9 HIS 44 HD2 0.02 0.03 -0.01 -0.04 6.97 6.97 2uwqA9 HIS 44 HE1 0.05 -0.08 -0.10 -0.04 7.75 7.58 2uwqA9 LEU 45 H 0.13 0.37 0.23 -0.55 8.37 8.55 2uwqA9 LEU 45 HA -0.07 0.26 1.07 -0.75 4.35 4.86 2uwqA9 LEU 45 HB2 0.05 -0.06 -0.07 -0.04 1.64 1.53 2uwqA9 LEU 45 HB3 0.10 -0.00 -0.01 -0.04 1.64 1.68 2uwqA9 LEU 45 HG 0.33 0.05 -0.32 -0.04 1.64 1.65 2uwqA9 LEU 45 HD13 0.21 0.10 0.06 -0.04 0.93 1.26 2uwqA9 LEU 45 HD23 0.06 -0.03 -0.10 -0.04 0.89 0.78 2uwqA9 ALA 46 H 0.18 0.69 0.46 -0.55 8.40 9.19 2uwqA9 ALA 46 HA 0.27 0.04 1.13 -0.75 4.34 5.02 2uwqA9 ALA 46 HB3 0.13 0.01 0.03 -0.04 1.41 1.55 2uwqA9 GLU 47 H 0.23 0.74 0.37 -0.55 8.60 9.39 2uwqA9 GLU 47 HA 0.12 0.42 1.13 -0.75 4.29 5.21 2uwqA9 GLU 47 HB2 0.38 0.03 -0.02 -0.04 2.09 2.44 2uwqA9 GLU 47 HB3 0.23 -0.03 -0.05 -0.04 1.99 2.10 2uwqA9 GLU 47 HG2 0.15 0.10 -0.00 -0.04 2.34 2.55 2uwqA9 GLU 47 HG3 0.03 -0.06 0.05 -0.04 2.34 2.32 2uwqA9 VAL 48 H 0.56 0.57 0.28 -0.55 8.24 9.10 2uwqA9 VAL 48 HA 0.18 0.44 1.10 -0.75 4.13 5.10 2uwqA9 VAL 48 HB 0.15 -0.00 0.02 -0.04 2.12 2.24 2uwqA9 VAL 48 HG13 -0.06 -0.02 -0.28 -0.04 0.97 0.57 2uwqA9 VAL 48 HG23 -0.47 -0.04 -0.26 -0.04 0.95 0.15 2uwqA9 TRP 49 H 0.18 0.74 0.14 -0.55 7.97 8.47 2uwqA9 TRP 49 HA -0.02 0.19 0.88 -0.75 4.62 4.92 2uwqA9 TRP 49 HB2 -0.13 0.22 -0.35 -0.04 3.23 2.93 2uwqA9 TRP 49 HB3 0.11 -0.06 -0.20 -0.04 3.23 3.05 2uwqA9 TRP 49 HD1 -0.02 0.02 -0.21 -0.04 7.22 6.97 2uwqA9 TRP 49 HE1 0.02 -0.06 -0.07 -0.04 10.20 10.05 2uwqA9 TRP 49 HE3 0.44 0.02 -0.02 -0.04 7.59 7.99 2uwqA9 TRP 49 HZ2 0.05 -0.09 0.05 -0.04 7.44 7.42 2uwqA9 TRP 49 HZ3 -0.02 -0.01 -0.02 -0.04 7.13 7.04 2uwqA9 TRP 49 HH2 0.04 0.02 0.10 -0.04 7.19 7.30 2uwqA9 CYS 50 H 0.05 0.27 0.13 -0.55 8.50 8.40 2uwqA9 CYS 50 HA -0.08 0.04 0.34 -0.75 4.58 4.13 2uwqA9 CYS 50 HB2 -0.05 0.01 -0.13 -0.04 2.97 2.76 2uwqA9 CYS 50 HB3 -0.45 0.08 0.22 -0.04 2.97 2.78 2uwqA9 GLY 51 H -0.13 0.06 -0.30 -0.55 8.43 7.52 2uwqA9 GLY 51 HA2 -0.17 0.17 0.57 -0.51 4.01 4.07 2uwqA9 GLY 51 HA3 -0.12 -0.02 0.25 -0.51 4.01 3.61 2uwqA9 SER 52 H -0.46 0.61 -0.68 -0.55 8.46 7.38 2uwqA9 SER 52 HA -0.26 0.12 0.71 -0.75 4.49 4.30 2uwqA9 SER 52 HB2 -0.66 -0.11 0.24 -0.04 3.95 3.38 2uwqA9 SER 52 HB3 -0.57 -0.01 0.06 -0.04 3.93 3.37 2uwqA9 GLU 53 H -0.09 0.31 0.18 -0.55 8.60 8.45 2uwqA9 GLU 53 HA 0.04 0.31 1.15 -0.75 4.29 5.04 2uwqA9 GLU 53 HB2 -0.07 -0.01 -0.07 -0.04 2.09 1.90 2uwqA9 GLU 53 HB3 -0.08 -0.08 -0.09 -0.04 1.99 1.69 2uwqA9 GLU 53 HG2 -0.07 0.09 0.07 -0.04 2.34 2.38 2uwqA9 GLU 53 HG3 -0.05 0.01 0.13 -0.04 2.34 2.40 2uwqA9 ARG 54 H 0.08 0.72 0.37 -0.55 8.46 9.08 2uwqA9 ARG 54 HA 0.01 0.14 0.74 -0.75 4.34 4.48 2uwqA9 ARG 54 HB2 0.01 0.02 -0.07 -0.04 1.90 1.82 2uwqA9 ARG 54 HB3 0.00 0.04 -0.04 -0.04 1.80 1.76 2uwqA9 ARG 54 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.56 2uwqA9 ARG 54 HG3 -0.01 0.08 0.14 -0.04 1.67 1.84 2uwqA9 ARG 54 HD2 -0.01 0.00 -0.13 -0.04 3.22 3.04 2uwqA9 ARG 54 HD3 0.02 -0.10 -0.66 -0.04 3.22 2.44 2uwqA9 PRO 55 HA 0.23 0.03 0.61 -0.51 4.44 4.81 2uwqA9 PRO 55 HB2 -0.11 0.02 -0.03 -0.04 2.28 2.12 2uwqA9 PRO 55 HB3 -0.08 0.02 0.06 -0.04 2.02 1.99 2uwqA9 PRO 55 HG2 -0.02 0.01 0.15 -0.04 2.03 2.14 2uwqA9 PRO 55 HG3 -0.04 0.05 0.08 -0.04 2.03 2.08 2uwqA9 PRO 55 HD2 0.00 0.12 0.23 -0.04 3.68 3.99 2uwqA9 PRO 55 HD3 -0.00 0.15 0.19 -0.04 3.65 3.95 2uwqA9 VAL 56 H 0.33 0.45 0.51 -0.55 8.24 8.98 2uwqA9 VAL 56 HA 0.12 0.10 0.93 -0.75 4.13 4.52 2uwqA9 VAL 56 HB 0.21 -0.02 -0.03 -0.04 2.12 2.24 2uwqA9 VAL 56 HG13 0.28 -0.06 -0.42 -0.04 0.97 0.74 2uwqA9 VAL 56 HG23 0.19 -0.01 -0.24 -0.04 0.95 0.86 2uwqA9 ALA 57 H 0.08 0.16 0.16 -0.55 8.40 8.25 2uwqA9 ALA 57 HA 0.09 0.13 0.59 -0.75 4.34 4.39 2uwqA9 ALA 57 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 2uwqA9 ASP 58 H 0.06 0.24 0.22 -0.55 8.40 8.37 2uwqA9 ASP 58 HA 0.03 0.04 0.35 -0.75 4.63 4.30 2uwqA9 ASP 58 HB2 0.02 0.01 0.03 -0.04 2.71 2.73 2uwqA9 ASP 58 HB3 0.01 0.07 0.10 -0.04 2.70 2.84 2uwqA9 ASN 59 H 0.02 -0.01 -0.66 -0.55 8.53 7.33 2uwqA9 ASN 59 HA -0.01 0.24 0.73 -0.75 4.76 4.96 2uwqA9 ASN 59 HB2 -0.01 0.04 0.13 -0.04 2.88 3.00 2uwqA9 ASN 59 HB3 -0.00 0.03 -0.04 -0.04 2.79 2.73 2uwqA9 ASN 59 HD21 -0.00 0.03 -0.02 -0.04 7.03 6.99 2uwqA9 ASN 59 HD22 0.00 0.01 -0.05 -0.04 7.74 7.66 2uwqA9 GLU 60 H 0.01 0.41 -0.41 -0.55 8.60 8.06 2uwqA9 GLU 60 HA -0.01 0.12 0.69 -0.75 4.29 4.34 2uwqA9 GLU 60 HB2 0.04 0.09 0.09 -0.04 2.09 2.27 2uwqA9 GLU 60 HB3 0.03 0.04 -0.07 -0.04 1.99 1.95 2uwqA9 GLU 60 HG2 0.02 -0.12 -0.10 -0.04 2.34 2.10 2uwqA9 GLU 60 HG3 0.05 -0.19 0.11 -0.04 2.34 2.28 2uwqA9 ARG 61 H -0.04 0.22 0.09 -0.55 8.46 8.17 2uwqA9 ARG 61 HA -0.15 0.15 0.26 -0.75 4.34 3.85 2uwqA9 ARG 61 HB2 -0.05 0.04 0.16 -0.04 1.90 2.00 2uwqA9 ARG 61 HB3 -0.14 -0.23 -0.04 -0.04 1.80 1.35 2uwqA9 ARG 61 HG2 -0.09 -0.05 0.14 -0.04 1.67 1.63 2uwqA9 ARG 61 HG3 -0.15 -0.01 -0.09 -0.04 1.67 1.38 2uwqA9 ARG 61 HD2 -0.06 0.08 -0.07 -0.04 3.22 3.13 2uwqA9 ARG 61 HD3 -0.04 -0.09 0.08 -0.04 3.22 3.12 2uwqA9 MET 62 H -0.26 0.30 0.17 -0.55 8.47 8.12 2uwqA9 MET 62 HA -0.20 0.09 0.30 -0.75 4.52 3.95 2uwqA9 MET 62 HB2 -0.38 0.09 0.08 -0.04 2.15 1.91 2uwqA9 MET 62 HB3 -0.24 0.01 -0.03 -0.04 2.03 1.72 2uwqA9 MET 62 HG2 -0.11 0.03 -0.04 -0.04 2.63 2.46 2uwqA9 MET 62 HG3 -0.29 0.04 -0.08 -0.04 2.56 2.19 2uwqA9 MET 62 HE3 -0.26 0.04 0.03 -0.04 2.10 1.88 2uwqA9 PHE 63 H -0.78 0.14 -0.15 -0.55 8.34 7.00 2uwqA9 PHE 63 HA 0.00 0.10 0.28 -0.75 4.62 4.25 2uwqA9 PHE 63 HB2 0.00 0.02 -0.11 -0.04 3.15 3.03 2uwqA9 PHE 63 HB3 0.00 0.11 0.01 -0.04 3.06 3.14 2uwqA9 PHE 63 HD2 -0.00 -0.01 -0.07 -0.04 7.28 7.16 2uwqA9 PHE 63 HE2 0.01 0.11 0.06 -0.04 7.38 7.52 2uwqA9 PHE 63 HZ 0.01 0.20 0.36 -0.04 7.32 7.85 2uwqA9 ASP 64 H -0.02 -0.03 -0.60 -0.55 8.40 7.21 2uwqA9 ASP 64 HA 0.07 0.04 0.32 -0.75 4.63 4.30 2uwqA9 ASP 64 HB2 -0.01 -0.09 0.08 -0.04 2.71 2.65 2uwqA9 ASP 64 HB3 -0.00 0.10 0.06 -0.04 2.70 2.81 2uwqA9 VAL 65 H 0.05 0.90 -0.16 -0.55 8.24 8.48 2uwqA9 VAL 65 HA 0.08 0.01 0.42 -0.75 4.13 3.88 2uwqA9 VAL 65 HB 0.30 0.07 -0.05 -0.04 2.12 2.40 2uwqA9 VAL 65 HG13 0.38 -0.02 -0.06 -0.04 0.97 1.22 2uwqA9 VAL 65 HG23 0.04 -0.07 -0.30 -0.04 0.95 0.57 2uwqA9 LEU 66 H 0.20 0.42 -0.30 -0.55 8.37 8.14 2uwqA9 LEU 66 HA 0.44 0.04 0.46 -0.75 4.35 4.54 2uwqA9 LEU 66 HB2 0.17 -0.04 0.04 -0.04 1.64 1.76 2uwqA9 LEU 66 HB3 0.09 0.01 0.01 -0.04 1.64 1.70 2uwqA9 LEU 66 HG -0.10 0.04 0.14 -0.04 1.64 1.68 2uwqA9 LEU 66 HD13 0.16 0.02 -0.09 -0.04 0.93 0.97 2uwqA9 LEU 66 HD23 -0.06 0.00 0.01 -0.04 0.89 0.79 2uwqA9 GLN 67 H 0.13 0.31 -0.53 -0.55 8.47 7.83 2uwqA9 GLN 67 HA 0.04 0.15 0.65 -0.75 4.36 4.44 2uwqA9 GLN 67 HB2 0.06 0.13 0.14 -0.04 2.15 2.45 2uwqA9 GLN 67 HB3 0.03 -0.05 -0.03 -0.04 2.02 1.93 2uwqA9 GLN 67 HG2 0.03 -0.02 -0.01 -0.04 2.40 2.36 2uwqA9 GLN 67 HG3 0.07 0.03 -0.13 -0.04 2.39 2.32 2uwqA9 GLN 67 HE21 0.03 0.02 -0.04 -0.04 6.97 6.93 2uwqA9 GLN 67 HE22 0.04 -0.04 -0.05 -0.04 7.69 7.60 2uwqA9 ARG 68 H 0.01 0.27 -0.17 -0.55 8.46 8.02 2uwqA9 ARG 68 HA -0.04 0.06 0.43 -0.75 4.34 4.04 2uwqA9 ARG 68 HB2 -0.11 -0.03 0.05 -0.04 1.90 1.76 2uwqA9 ARG 68 HB3 -0.08 0.00 0.11 -0.04 1.80 1.79 2uwqA9 ARG 68 HG2 -0.28 -0.07 0.06 -0.04 1.67 1.33 2uwqA9 ARG 68 HG3 -0.63 0.09 0.06 -0.04 1.67 1.15 2uwqA9 ARG 68 HD2 -0.96 0.00 -0.25 -0.04 3.22 1.97 2uwqA9 ARG 68 HD3 -0.23 -0.02 -0.27 -0.04 3.22 2.66 2uwqA9 PHE 69 H -0.05 0.16 -0.40 -0.55 8.34 7.51 2uwqA9 PHE 69 HA -0.54 0.04 0.33 -0.75 4.62 3.70 2uwqA9 PHE 69 HB2 -0.56 0.14 -0.08 -0.04 3.15 2.60 2uwqA9 PHE 69 HB3 -1.72 -0.01 -0.05 -0.04 3.06 1.23 2uwqA9 PHE 69 HD2 -0.08 -0.02 0.04 -0.04 7.28 7.18 2uwqA9 PHE 69 HE2 0.12 -0.07 -0.32 -0.04 7.38 7.07 2uwqA9 PHE 69 HZ -0.41 -0.07 -0.10 -0.04 7.32 6.70 2uwqA9 GLY 70 H -0.08 0.20 -0.50 -0.55 8.43 7.50 2uwqA9 GLY 70 HA2 -0.05 0.12 0.88 -0.51 4.01 4.45 2uwqA9 GLY 70 HA3 -0.02 0.09 0.16 -0.51 4.01 3.73 2uwqA9 SER 71 H -0.01 0.16 0.11 -0.55 8.46 8.17 2uwqA9 SER 71 HA -0.04 0.12 0.44 -0.75 4.49 4.26 2uwqA9 SER 71 HB2 0.00 0.00 0.14 -0.04 3.95 4.06 2uwqA9 SER 71 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.84 2uwqA9 GLN 72 H -0.10 0.10 -0.34 -0.55 8.47 7.58 2uwqA9 GLN 72 HA -0.10 0.08 0.61 -0.75 4.36 4.19 2uwqA9 GLN 72 HB2 -0.18 0.08 0.05 -0.04 2.15 2.06 2uwqA9 GLN 72 HB3 -0.08 -0.03 -0.03 -0.04 2.02 1.84 2uwqA9 GLN 72 HG2 0.03 -0.08 -0.04 -0.04 2.40 2.27 2uwqA9 GLN 72 HG3 0.13 0.05 -0.02 -0.04 2.39 2.51 2uwqA9 GLN 72 HE21 0.07 0.02 -0.03 -0.04 6.97 6.98 2uwqA9 GLN 72 HE22 0.03 0.01 -0.04 -0.04 7.69 7.65 2uwqA9 ARG 73 H -0.15 0.33 0.13 -0.55 8.46 8.23 2uwqA9 ARG 73 HA -0.34 0.21 0.63 -0.75 4.34 4.09 2uwqA9 ARG 73 HB2 -0.14 -0.04 0.10 -0.04 1.90 1.79 2uwqA9 ARG 73 HB3 -0.11 0.18 0.05 -0.04 1.80 1.88 2uwqA9 ARG 73 HG2 -0.12 -0.16 0.11 -0.04 1.67 1.46 2uwqA9 ARG 73 HG3 -0.11 -0.03 -0.05 -0.04 1.67 1.45 2uwqA9 ARG 73 HD2 -0.06 -0.03 0.02 -0.04 3.22 3.11 2uwqA9 ARG 73 HD3 -0.07 0.13 0.06 -0.04 3.22 3.30 2uwqA9 ASN 74 H -0.16 0.08 -0.05 -0.55 8.53 7.85 2uwqA9 ASN 74 HA -0.20 0.22 0.72 -0.75 4.76 4.75 2uwqA9 ASN 74 HB2 -0.08 -0.03 0.10 -0.04 2.88 2.83 2uwqA9 ASN 74 HB3 -0.08 0.04 0.20 -0.04 2.79 2.91 2uwqA9 ASN 74 HD21 -0.05 -0.01 0.03 -0.04 7.03 6.96 2uwqA9 ASN 74 HD22 -0.03 0.02 -0.00 -0.04 7.74 7.69 2uwqA9 GLU 75 H -0.31 0.14 -0.79 -0.55 8.60 7.10 2uwqA9 GLU 75 HA -0.02 0.21 0.84 -0.75 4.29 4.56 2uwqA9 GLU 75 HB2 -0.05 -0.12 -0.16 -0.04 2.09 1.72 2uwqA9 GLU 75 HB3 -0.07 0.10 -0.13 -0.04 1.99 1.84 2uwqA9 GLU 75 HG2 0.41 0.00 -0.03 -0.04 2.34 2.69 2uwqA9 GLU 75 HG3 0.26 -0.05 0.12 -0.04 2.34 2.63 2uwqA9 VAL 76 H -0.45 0.06 -0.12 -0.55 8.24 7.19 2uwqA9 VAL 76 HA -0.05 0.16 0.67 -0.75 4.13 4.15 2uwqA9 VAL 76 HB -1.50 0.02 -0.06 -0.04 2.12 0.53 2uwqA9 VAL 76 HG13 -1.45 0.04 0.04 -0.04 0.97 -0.43 2uwqA9 VAL 76 HG23 -1.31 -0.02 -0.31 -0.04 0.95 -0.73 2uwqA9 ARG 77 H -0.27 0.29 0.22 -0.55 8.46 8.15 2uwqA9 ARG 77 HA -0.48 0.16 0.91 -0.75 4.34 4.17 2uwqA9 ARG 77 HB2 -0.00 0.05 0.13 -0.04 1.90 2.04 2uwqA9 ARG 77 HB3 -1.10 0.01 -0.04 -0.04 1.80 0.63 2uwqA9 ARG 77 HG2 -0.21 -0.00 -0.06 -0.04 1.67 1.36 2uwqA9 ARG 77 HG3 -0.18 0.15 -0.35 -0.04 1.67 1.24 2uwqA9 ARG 77 HD2 0.01 0.05 -0.11 -0.04 3.22 3.13 2uwqA9 ARG 77 HD3 0.06 -0.06 -0.05 -0.04 3.22 3.13 2uwqA9 PHE 78 H -0.49 0.52 0.30 -0.55 8.34 8.11 2uwqA9 PHE 78 HA -0.56 0.50 1.18 -0.75 4.62 4.99 2uwqA9 PHE 78 HB2 -0.20 0.17 -0.24 -0.04 3.15 2.85 2uwqA9 PHE 78 HB3 -0.13 -0.10 -0.01 -0.04 3.06 2.78 2uwqA9 PHE 78 HD2 -0.10 0.01 -0.09 -0.04 7.28 7.05 2uwqA9 PHE 78 HE2 -0.04 0.04 -0.12 -0.04 7.38 7.21 2uwqA9 PHE 78 HZ 0.12 0.04 -0.24 -0.04 7.32 7.21 2uwqA9 PHE 79 H 0.17 0.47 0.38 -0.55 8.34 8.80 2uwqA9 PHE 79 HA 0.17 -0.05 1.01 -0.75 4.62 5.00 2uwqA9 PHE 79 HB2 0.01 -0.01 -0.08 -0.04 3.15 3.03 2uwqA9 PHE 79 HB3 0.09 0.06 0.05 -0.04 3.06 3.21 2uwqA9 PHE 79 HD2 -0.28 -0.04 -0.06 -0.04 7.28 6.86 2uwqA9 PHE 79 HE2 -0.31 -0.09 -0.22 -0.04 7.38 6.71 2uwqA9 PHE 79 HZ -0.19 0.05 0.15 -0.04 7.32 7.29 2uwqA9 LEU 80 H 0.19 0.57 0.33 -0.55 8.37 8.91 2uwqA9 LEU 80 HA 0.03 0.13 0.93 -0.75 4.35 4.69 2uwqA9 LEU 80 HB2 0.10 0.02 0.18 -0.04 1.64 1.91 2uwqA9 LEU 80 HB3 0.17 0.04 0.13 -0.04 1.64 1.94 2uwqA9 LEU 80 HG 0.03 -0.01 -0.06 -0.04 1.64 1.56 2uwqA9 LEU 80 HD13 0.04 0.00 -0.39 -0.04 0.93 0.54 2uwqA9 LEU 80 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.89 2uwqA9 ARG 81 H -0.11 0.57 0.33 -0.55 8.46 8.69 2uwqA9 ARG 81 HA 0.06 0.15 0.86 -0.75 4.34 4.65 2uwqA9 ARG 81 HB2 -0.04 -0.03 0.20 -0.04 1.90 1.99 2uwqA9 ARG 81 HB3 0.07 0.01 -0.01 -0.04 1.80 1.82 2uwqA9 ARG 81 HG2 -0.06 -0.03 -0.30 -0.04 1.67 1.24 2uwqA9 ARG 81 HG3 -0.52 0.01 -0.09 -0.04 1.67 1.04 2uwqA9 ARG 81 HD2 0.21 -0.01 -0.09 -0.04 3.22 3.28 2uwqA9 ARG 81 HD3 0.06 0.02 -0.07 -0.04 3.22 3.19 2uwqA9 HIS 82 H 0.18 0.26 0.10 -0.55 8.41 8.41 2uwqA9 HIS 82 HA 0.03 0.08 0.66 -0.75 4.63 4.65 2uwqA9 HIS 82 HB2 0.03 0.04 0.18 -0.04 3.26 3.47 2uwqA9 HIS 82 HB3 0.03 0.01 0.05 -0.04 3.20 3.25 2uwqA9 HIS 82 HD2 0.02 0.07 -0.07 -0.04 6.97 6.95 2uwqA9 HIS 82 HE1 0.02 -0.32 0.10 -0.04 7.75 7.51 2uwqA9 GLU 83 H -0.01 0.29 0.12 -0.55 8.60 8.46 2uwqA9 GLU 83 HA 0.03 0.12 0.21 -0.75 4.29 3.90 2uwqA9 GLU 83 HB2 0.07 -0.08 -0.32 -0.04 2.09 1.72 2uwqA9 GLU 83 HB3 0.06 0.10 0.14 -0.04 1.99 2.25 2uwqA9 GLU 83 HG2 0.03 0.03 0.06 -0.04 2.34 2.42 2uwqA9 GLU 83 HG3 0.04 -0.03 0.01 -0.04 2.34 2.31