============================================================================= 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 -1.759 -7.160 -7.356 -99.200 -91.000 TYR 12 0.840 4.042 -7.263 4.343 -99.200 -91.000 HIS 19 0.900 -2.169 -10.714 8.826 -99.200 -91.000 PHE 20 1.000 1.178 -11.458 1.927 -99.200 -91.000 HIS 47 0.900 2.476 6.062 7.924 -99.200 -91.000 TRP 52 1.040 12.100 -0.249 -4.265 -99.200 -91.000 TRP6 52 1.020 12.072 2.093 -4.340 -99.200 -91.000 PHE 66 1.000 -3.191 1.910 -10.791 -99.200 -91.000 PHE 72 1.000 6.778 2.355 -3.772 -99.200 -91.000 PHE 81 1.000 1.505 -0.056 -1.381 -99.200 -91.000 PHE 82 1.000 5.811 -1.934 4.233 -99.200 -91.000 HIS 85 0.900 -2.495 -0.853 13.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uwqA8 GLY -2 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.65 2uwqA8 GLY -2 HA3 -0.01 -0.07 0.17 -0.51 4.01 3.59 2uwqA8 GLY -1 H -0.01 0.10 0.11 -0.55 8.43 8.08 2uwqA8 GLY -1 HA2 -0.02 0.17 0.81 -0.51 4.01 4.45 2uwqA8 GLY -1 HA3 -0.02 -0.03 0.32 -0.51 4.01 3.77 2uwqA8 SER 0 H -0.03 0.21 0.21 -0.55 8.46 8.30 2uwqA8 SER 0 HA -0.04 0.19 0.76 -0.75 4.49 4.65 2uwqA8 SER 0 HB2 -0.03 -0.00 0.01 -0.04 3.95 3.89 2uwqA8 SER 0 HB3 -0.02 0.07 -0.10 -0.04 3.93 3.83 2uwqA8 MET 1 H -0.06 0.23 0.13 -0.55 8.47 8.22 2uwqA8 MET 1 HA -0.09 0.13 0.82 -0.75 4.52 4.64 2uwqA8 MET 1 HB2 -0.15 -0.02 -0.03 -0.04 2.15 1.91 2uwqA8 MET 1 HB3 -0.30 0.01 -0.12 -0.04 2.03 1.58 2uwqA8 MET 1 HG2 -0.15 0.01 0.04 -0.04 2.63 2.49 2uwqA8 MET 1 HG3 -0.10 0.10 -0.29 -0.04 2.56 2.23 2uwqA8 MET 1 HE3 -0.07 0.02 -0.05 -0.04 2.10 1.96 2uwqA8 MET 2 H -0.06 0.14 0.10 -0.55 8.47 8.11 2uwqA8 MET 2 HA -0.00 0.13 0.64 -0.75 4.52 4.54 2uwqA8 MET 2 HB2 0.04 0.10 0.05 -0.04 2.15 2.29 2uwqA8 MET 2 HB3 0.01 -0.03 0.08 -0.04 2.03 2.05 2uwqA8 MET 2 HG2 -0.00 -0.01 0.10 -0.04 2.63 2.68 2uwqA8 MET 2 HG3 0.02 -0.04 0.19 -0.04 2.56 2.69 2uwqA8 MET 2 HE3 0.01 -0.00 0.02 -0.04 2.10 2.08 2uwqA8 PRO 3 HA 0.35 -0.00 0.39 -0.51 4.44 4.67 2uwqA8 PRO 3 HB2 0.10 0.01 0.00 -0.04 2.28 2.35 2uwqA8 PRO 3 HB3 0.16 0.01 0.11 -0.04 2.02 2.26 2uwqA8 PRO 3 HG2 0.04 0.01 0.10 -0.04 2.03 2.14 2uwqA8 PRO 3 HG3 0.05 0.04 0.12 -0.04 2.03 2.20 2uwqA8 PRO 3 HD2 0.04 0.05 0.24 -0.04 3.68 3.97 2uwqA8 PRO 3 HD3 0.00 0.37 0.42 -0.04 3.65 4.40 2uwqA8 MET 4 H 0.41 0.25 0.30 -0.55 8.47 8.89 2uwqA8 MET 4 HA 0.23 0.17 0.65 -0.75 4.52 4.81 2uwqA8 MET 4 HB2 -0.20 -0.09 0.01 -0.04 2.15 1.84 2uwqA8 MET 4 HB3 -0.07 -0.07 0.20 -0.04 2.03 2.04 2uwqA8 MET 4 HG2 0.40 0.26 -0.57 -0.04 2.63 2.67 2uwqA8 MET 4 HG3 0.21 -0.07 -0.05 -0.04 2.56 2.61 2uwqA8 MET 4 HE3 -0.01 -0.02 0.01 -0.04 2.10 2.04 2uwqA8 PHE 5 H -0.12 0.30 0.21 -0.55 8.34 8.17 2uwqA8 PHE 5 HA -0.28 0.08 0.79 -0.75 4.62 4.46 2uwqA8 PHE 5 HB2 -0.16 0.08 -0.40 -0.04 3.15 2.63 2uwqA8 PHE 5 HB3 -0.12 -0.01 -0.27 -0.04 3.06 2.63 2uwqA8 PHE 5 HD2 -0.11 -0.10 -0.21 -0.04 7.28 6.82 2uwqA8 PHE 5 HE2 -0.08 0.02 -0.09 -0.04 7.38 7.20 2uwqA8 PHE 5 HZ -0.07 0.03 -0.06 -0.04 7.32 7.17 2uwqA8 LEU 6 H -0.22 0.52 0.30 -0.55 8.37 8.42 2uwqA8 LEU 6 HA -0.78 0.24 0.95 -0.75 4.35 4.01 2uwqA8 LEU 6 HB2 -2.60 0.07 -0.06 -0.04 1.64 -1.00 2uwqA8 LEU 6 HB3 -0.97 0.01 -0.14 -0.04 1.64 0.50 2uwqA8 LEU 6 HG -0.35 0.05 0.14 -0.04 1.64 1.44 2uwqA8 LEU 6 HD13 -0.29 0.01 -0.29 -0.04 0.93 0.32 2uwqA8 LEU 6 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.70 2uwqA8 THR 7 H -0.54 0.24 0.11 -0.55 8.28 7.55 2uwqA8 THR 7 HA -0.07 0.07 0.79 -0.75 4.39 4.42 2uwqA8 THR 7 HB -0.20 0.04 0.16 -0.04 4.32 4.28 2uwqA8 THR 7 HG23 -0.18 0.02 -0.20 -0.04 1.22 0.81 2uwqA8 VAL 8 H 0.02 0.70 0.18 -0.55 8.24 8.58 2uwqA8 VAL 8 HA 0.14 0.10 0.59 -0.75 4.13 4.21 2uwqA8 VAL 8 HB 0.07 0.04 -0.01 -0.04 2.12 2.18 2uwqA8 VAL 8 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.93 2uwqA8 VAL 8 HG23 0.03 -0.05 -0.04 -0.04 0.95 0.85 2uwqA8 TYR 9 H 0.23 0.04 0.16 -0.55 8.29 8.17 2uwqA8 TYR 9 HA 0.10 0.19 1.25 -0.75 4.56 5.35 2uwqA8 TYR 9 HB2 0.19 -0.07 0.32 -0.04 3.06 3.47 2uwqA8 TYR 9 HB3 0.16 -0.01 -0.01 -0.04 2.98 3.08 2uwqA8 TYR 9 HD2 0.09 -0.01 -0.34 -0.04 7.15 6.85 2uwqA8 TYR 9 HE2 0.01 -0.03 -0.19 -0.04 6.85 6.60 2uwqA8 LEU 10 H -0.23 0.48 -0.02 -0.55 8.37 8.06 2uwqA8 LEU 10 HA -0.09 0.14 0.78 -0.75 4.35 4.42 2uwqA8 LEU 10 HB2 -1.42 -0.07 -0.17 -0.04 1.64 -0.06 2uwqA8 LEU 10 HB3 -0.76 0.09 -0.14 -0.04 1.64 0.79 2uwqA8 LEU 10 HG -0.20 -0.05 -0.19 -0.04 1.64 1.15 2uwqA8 LEU 10 HD13 -0.25 0.04 -0.10 -0.04 0.93 0.59 2uwqA8 LEU 10 HD23 -0.03 0.05 -0.03 -0.04 0.89 0.85 2uwqA8 SER 11 H -0.02 0.16 0.14 -0.55 8.46 8.20 2uwqA8 SER 11 HA 0.00 -0.01 0.35 -0.75 4.49 4.07 2uwqA8 SER 11 HB2 -0.01 0.03 0.16 -0.04 3.95 4.09 2uwqA8 SER 11 HB3 0.08 0.00 0.12 -0.04 3.93 4.09 2uwqA8 ASN 12 H 0.07 0.10 0.06 -0.55 8.53 8.21 2uwqA8 ASN 12 HA 0.06 0.07 0.43 -0.75 4.76 4.57 2uwqA8 ASN 12 HB2 0.21 0.31 -0.38 -0.04 2.88 2.97 2uwqA8 ASN 12 HB3 0.11 -0.33 0.14 -0.04 2.79 2.67 2uwqA8 ASN 12 HD21 0.14 0.39 0.19 -0.04 7.03 7.70 2uwqA8 ASN 12 HD22 -0.08 -0.06 0.05 -0.04 7.74 7.60 2uwqA8 ASN 13 H 0.14 0.15 0.05 -0.55 8.53 8.32 2uwqA8 ASN 13 HA 0.08 0.11 0.45 -0.75 4.76 4.65 2uwqA8 ASN 13 HB2 0.06 -0.04 -0.33 -0.04 2.88 2.53 2uwqA8 ASN 13 HB3 0.08 -0.01 0.05 -0.04 2.79 2.88 2uwqA8 ASN 13 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.99 2uwqA8 ASN 13 HD22 0.03 0.00 0.03 -0.04 7.74 7.76 2uwqA8 GLU 14 H 0.15 0.06 0.14 -0.55 8.60 8.40 2uwqA8 GLU 14 HA 0.51 0.17 0.48 -0.75 4.29 4.69 2uwqA8 GLU 14 HB2 0.14 -0.05 -0.28 -0.04 2.09 1.86 2uwqA8 GLU 14 HB3 0.20 0.02 0.13 -0.04 1.99 2.29 2uwqA8 GLU 14 HG2 0.23 -0.00 0.12 -0.04 2.34 2.65 2uwqA8 GLU 14 HG3 0.12 0.12 0.06 -0.04 2.34 2.59 2uwqA8 GLN 15 H 0.14 -0.15 0.20 -0.55 8.47 8.12 2uwqA8 GLN 15 HA 0.19 0.26 0.79 -0.75 4.36 4.85 2uwqA8 GLN 15 HB2 0.06 -0.10 -0.00 -0.04 2.15 2.07 2uwqA8 GLN 15 HB3 0.02 0.04 0.05 -0.04 2.02 2.08 2uwqA8 GLN 15 HG2 0.09 0.01 0.06 -0.04 2.40 2.52 2uwqA8 GLN 15 HG3 0.14 0.19 -0.04 -0.04 2.39 2.64 2uwqA8 GLN 15 HE21 0.10 0.04 -0.17 -0.04 6.97 6.89 2uwqA8 GLN 15 HE22 0.06 0.01 -0.06 -0.04 7.69 7.65 2uwqA8 HIS 16 H 0.05 -0.15 0.14 -0.55 8.41 7.91 2uwqA8 HIS 16 HA -0.39 0.21 0.94 -0.75 4.63 4.64 2uwqA8 HIS 16 HB2 -0.09 -0.06 0.04 -0.04 3.26 3.11 2uwqA8 HIS 16 HB3 -0.06 0.26 0.12 -0.04 3.20 3.47 2uwqA8 HIS 16 HD2 -0.28 0.02 0.08 -0.04 6.97 6.76 2uwqA8 HIS 16 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.63 2uwqA8 PHE 17 H -0.68 0.30 0.23 -0.55 8.34 7.64 2uwqA8 PHE 17 HA -0.31 0.02 1.04 -0.75 4.62 4.61 2uwqA8 PHE 17 HB2 -0.17 0.04 -0.09 -0.04 3.15 2.88 2uwqA8 PHE 17 HB3 -1.10 -0.02 -0.23 -0.04 3.06 1.67 2uwqA8 PHE 17 HD2 -0.32 -0.08 -0.43 -0.04 7.28 6.42 2uwqA8 PHE 17 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 2uwqA8 PHE 17 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 2uwqA8 THR 18 H 0.10 0.88 0.17 -0.55 8.28 8.88 2uwqA8 THR 18 HA 0.07 0.14 0.94 -0.75 4.39 4.78 2uwqA8 THR 18 HB -0.05 0.05 -0.21 -0.04 4.32 4.07 2uwqA8 THR 18 HG23 0.00 -0.01 -0.20 -0.04 1.22 0.96 2uwqA8 GLU 19 H 0.13 0.17 0.13 -0.55 8.60 8.49 2uwqA8 GLU 19 HA 0.03 0.21 1.01 -0.75 4.29 4.78 2uwqA8 GLU 19 HB2 0.30 -0.01 -0.12 -0.04 2.09 2.22 2uwqA8 GLU 19 HB3 0.12 -0.03 -0.04 -0.04 1.99 2.00 2uwqA8 GLU 19 HG2 0.10 -0.00 0.10 -0.04 2.34 2.50 2uwqA8 GLU 19 HG3 0.13 0.02 -0.06 -0.04 2.34 2.38 2uwqA8 VAL 20 H 0.04 0.49 0.25 -0.55 8.24 8.47 2uwqA8 VAL 20 HA 0.01 0.21 0.74 -0.75 4.13 4.34 2uwqA8 VAL 20 HB -0.01 0.03 -0.07 -0.04 2.12 2.03 2uwqA8 VAL 20 HG13 0.01 0.09 -0.15 -0.04 0.97 0.87 2uwqA8 VAL 20 HG23 -0.04 -0.04 -0.06 -0.04 0.95 0.77 2uwqA8 PRO 21 HA 0.07 0.15 0.77 -0.51 4.44 4.91 2uwqA8 PRO 21 HB2 -0.02 0.05 0.01 -0.04 2.28 2.27 2uwqA8 PRO 21 HB3 -0.12 0.02 0.02 -0.04 2.02 1.90 2uwqA8 PRO 21 HG2 -0.03 0.02 0.11 -0.04 2.03 2.10 2uwqA8 PRO 21 HG3 -0.08 0.06 0.06 -0.04 2.03 2.02 2uwqA8 PRO 21 HD2 -0.02 0.09 0.24 -0.04 3.68 3.96 2uwqA8 PRO 21 HD3 -0.04 0.17 0.16 -0.04 3.65 3.89 2uwqA8 VAL 22 H -0.03 0.60 0.45 -0.55 8.24 8.70 2uwqA8 VAL 22 HA 0.03 0.13 0.75 -0.75 4.13 4.29 2uwqA8 VAL 22 HB 0.03 0.06 0.13 -0.04 2.12 2.29 2uwqA8 VAL 22 HG13 0.00 0.01 -0.05 -0.04 0.97 0.88 2uwqA8 VAL 22 HG23 -0.16 -0.03 -0.06 -0.04 0.95 0.65 2uwqA8 THR 23 H 0.11 0.11 0.27 -0.55 8.28 8.21 2uwqA8 THR 23 HA 0.47 0.25 0.90 -0.75 4.39 5.25 2uwqA8 THR 23 HB 0.09 0.12 0.09 -0.04 4.32 4.58 2uwqA8 THR 23 HG23 0.08 0.00 -0.06 -0.04 1.22 1.20 2uwqA8 PRO 24 HA 0.26 -0.04 0.38 -0.51 4.44 4.53 2uwqA8 PRO 24 HB2 0.04 0.09 0.20 -0.04 2.28 2.58 2uwqA8 PRO 24 HB3 0.10 -0.04 0.07 -0.04 2.02 2.11 2uwqA8 PRO 24 HG2 -0.03 0.09 0.06 -0.04 2.03 2.10 2uwqA8 PRO 24 HG3 -0.21 0.08 0.05 -0.04 2.03 1.90 2uwqA8 PRO 24 HD2 0.01 0.13 0.15 -0.04 3.68 3.93 2uwqA8 PRO 24 HD3 -0.25 0.14 0.15 -0.04 3.65 3.65 2uwqA8 GLU 25 H 0.12 0.71 0.28 -0.55 8.60 9.16 2uwqA8 GLU 25 HA 0.05 0.19 0.73 -0.75 4.29 4.51 2uwqA8 GLU 25 HB2 0.05 -0.06 -0.26 -0.04 2.09 1.78 2uwqA8 GLU 25 HB3 0.05 -0.03 -0.02 -0.04 1.99 1.95 2uwqA8 GLU 25 HG2 0.03 0.01 0.06 -0.04 2.34 2.40 2uwqA8 GLU 25 HG3 0.03 0.07 -0.01 -0.04 2.34 2.38 2uwqA8 THR 26 H 0.07 0.13 0.28 -0.55 8.28 8.21 2uwqA8 THR 26 HA 0.04 0.19 0.70 -0.75 4.39 4.57 2uwqA8 THR 26 HB 0.03 -0.11 0.04 -0.04 4.32 4.25 2uwqA8 THR 26 HG23 0.03 0.04 0.05 -0.04 1.22 1.29 2uwqA8 ILE 27 H 0.04 0.25 0.17 -0.55 8.25 8.16 2uwqA8 ILE 27 HA 0.06 0.08 0.83 -0.75 4.18 4.40 2uwqA8 ILE 27 HB 0.06 0.06 -0.85 -0.04 1.89 1.12 2uwqA8 ILE 27 HG12 0.05 0.42 0.15 -0.04 1.49 2.07 2uwqA8 ILE 27 HG13 0.04 0.06 -0.09 -0.04 1.21 1.18 2uwqA8 ILE 27 HG23 0.06 0.05 -0.67 -0.04 0.93 0.32 2uwqA8 ILE 27 HD13 0.04 -0.02 0.15 -0.04 0.88 1.01 2uwqA8 CYS 28 H 0.08 0.25 0.11 -0.55 8.50 8.40 2uwqA8 CYS 28 HA 0.10 -0.08 0.31 -0.75 4.58 4.15 2uwqA8 CYS 28 HB2 0.09 0.09 0.00 -0.04 2.97 3.11 2uwqA8 CYS 28 HB3 0.07 0.26 0.25 -0.04 2.97 3.51 2uwqA8 ARG 29 H 0.05 -0.09 -0.97 -0.55 8.46 6.89 2uwqA8 ARG 29 HA 0.04 0.22 0.69 -0.75 4.34 4.53 2uwqA8 ARG 29 HB2 0.03 0.06 0.10 -0.04 1.90 2.05 2uwqA8 ARG 29 HB3 0.03 -0.04 0.03 -0.04 1.80 1.77 2uwqA8 ARG 29 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 2uwqA8 ARG 29 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 2uwqA8 ARG 29 HD2 0.03 0.11 0.05 -0.04 3.22 3.38 2uwqA8 ARG 29 HD3 0.02 0.01 0.04 -0.04 3.22 3.25 2uwqA8 ASP 30 H 0.03 0.01 -0.05 -0.55 8.40 7.84 2uwqA8 ASP 30 HA 0.02 0.18 0.41 -0.75 4.63 4.49 2uwqA8 ASP 30 HB2 0.01 -0.10 0.01 -0.04 2.71 2.59 2uwqA8 ASP 30 HB3 0.00 0.11 -0.11 -0.04 2.70 2.66 2uwqA8 VAL 31 H 0.05 -0.13 -0.48 -0.55 8.24 7.13 2uwqA8 VAL 31 HA 0.05 0.16 0.28 -0.75 4.13 3.88 2uwqA8 VAL 31 HB 0.10 -0.02 0.01 -0.04 2.12 2.17 2uwqA8 VAL 31 HG13 0.16 0.02 -0.20 -0.04 0.97 0.90 2uwqA8 VAL 31 HG23 0.15 -0.01 -0.04 -0.04 0.95 1.00 2uwqA8 VAL 32 H 0.06 0.33 -0.37 -0.55 8.24 7.71 2uwqA8 VAL 32 HA 0.06 0.10 0.33 -0.75 4.13 3.87 2uwqA8 VAL 32 HB 0.04 0.06 0.13 -0.04 2.12 2.32 2uwqA8 VAL 32 HG13 0.04 -0.00 -0.16 -0.04 0.97 0.80 2uwqA8 VAL 32 HG23 0.06 0.04 -0.02 -0.04 0.95 1.00 2uwqA8 ASP 33 H 0.03 0.50 -0.11 -0.55 8.40 8.28 2uwqA8 ASP 33 HA 0.02 0.00 0.31 -0.75 4.63 4.20 2uwqA8 ASP 33 HB2 0.02 -0.02 0.17 -0.04 2.71 2.84 2uwqA8 ASP 33 HB3 0.02 -0.02 -0.03 -0.04 2.70 2.62 2uwqA8 LEU 34 H 0.02 0.33 -0.44 -0.55 8.37 7.74 2uwqA8 LEU 34 HA 0.01 0.09 0.53 -0.75 4.35 4.23 2uwqA8 LEU 34 HB2 0.02 0.26 0.08 -0.04 1.64 1.95 2uwqA8 LEU 34 HB3 0.01 -0.07 -0.04 -0.04 1.64 1.49 2uwqA8 LEU 34 HG 0.01 -0.02 -0.00 -0.04 1.64 1.59 2uwqA8 LEU 34 HD13 0.01 -0.08 0.02 -0.04 0.93 0.85 2uwqA8 LEU 34 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2uwqA8 CYS 35 H 0.03 0.29 -0.36 -0.55 8.50 7.92 2uwqA8 CYS 35 HA -0.01 0.09 0.67 -0.75 4.58 4.58 2uwqA8 CYS 35 HB2 0.06 0.27 0.15 -0.04 2.97 3.41 2uwqA8 CYS 35 HB3 0.07 -0.10 0.22 -0.04 2.97 3.11 2uwqA8 LYS 36 H 0.03 0.30 -0.84 -0.55 8.42 7.35 2uwqA8 LYS 36 HA 0.05 0.02 0.88 -0.75 4.32 4.52 2uwqA8 LYS 36 HB2 0.02 0.21 -0.02 -0.04 1.87 2.04 2uwqA8 LYS 36 HB3 0.00 -0.11 -0.06 -0.04 1.79 1.58 2uwqA8 LYS 36 HG2 0.05 0.07 -0.28 -0.04 1.46 1.25 2uwqA8 LYS 36 HG3 0.01 -0.09 -0.19 -0.04 1.46 1.15 2uwqA8 LYS 36 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.60 2uwqA8 LYS 36 HD3 -0.05 -0.19 0.06 -0.04 1.68 1.46 2uwqA8 LYS 36 HE2 0.11 0.39 0.13 -0.04 2.99 3.58 2uwqA8 LYS 36 HE3 -0.11 -0.04 -0.06 -0.04 2.99 2.75 2uwqA8 GLU 37 H -0.01 -0.06 0.09 -0.55 8.60 8.07 2uwqA8 GLU 37 HA 0.01 0.09 0.41 -0.75 4.29 4.04 2uwqA8 GLU 37 HB2 0.04 -0.03 -0.41 -0.04 2.09 1.65 2uwqA8 GLU 37 HB3 0.03 -0.03 -0.06 -0.04 1.99 1.89 2uwqA8 GLU 37 HG2 0.02 0.00 0.25 -0.04 2.34 2.57 2uwqA8 GLU 37 HG3 0.03 0.08 0.07 -0.04 2.34 2.48 2uwqA8 PRO 38 HA 0.01 0.09 0.36 -0.51 4.44 4.39 2uwqA8 PRO 38 HB2 -0.06 -0.01 -0.08 -0.04 2.28 2.08 2uwqA8 PRO 38 HB3 0.02 0.06 0.07 -0.04 2.02 2.12 2uwqA8 PRO 38 HG2 0.13 0.05 0.05 -0.04 2.03 2.22 2uwqA8 PRO 38 HG3 0.07 0.08 0.06 -0.04 2.03 2.19 2uwqA8 PRO 38 HD2 0.02 -0.04 0.18 -0.04 3.68 3.80 2uwqA8 PRO 38 HD3 0.06 0.21 0.07 -0.04 3.65 3.94 2uwqA8 GLY 39 H -0.06 -0.15 -0.46 -0.55 8.43 7.22 2uwqA8 GLY 39 HA2 -0.03 0.19 0.69 -0.51 4.01 4.36 2uwqA8 GLY 39 HA3 -0.04 0.01 0.23 -0.51 4.01 3.70 2uwqA8 GLU 40 H -0.13 0.00 0.07 -0.55 8.60 7.99 2uwqA8 GLU 40 HA -0.08 0.22 0.79 -0.75 4.29 4.46 2uwqA8 GLU 40 HB2 -0.41 -0.05 -0.04 -0.04 2.09 1.54 2uwqA8 GLU 40 HB3 -0.28 -0.01 -0.08 -0.04 1.99 1.57 2uwqA8 GLU 40 HG2 -0.11 -0.09 -0.06 -0.04 2.34 2.04 2uwqA8 GLU 40 HG3 -0.06 0.11 0.04 -0.04 2.34 2.39 2uwqA8 SER 41 H -0.03 0.20 0.13 -0.55 8.46 8.21 2uwqA8 SER 41 HA -0.01 0.12 0.89 -0.75 4.49 4.74 2uwqA8 SER 41 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 2uwqA8 SER 41 HB3 0.00 0.01 -0.03 -0.04 3.93 3.87 2uwqA8 ASP 42 H 0.01 0.08 0.11 -0.55 8.40 8.06 2uwqA8 ASP 42 HA 0.03 -0.04 0.42 -0.75 4.63 4.28 2uwqA8 ASP 42 HB2 0.02 0.30 0.06 -0.04 2.71 3.06 2uwqA8 ASP 42 HB3 0.03 -0.03 0.11 -0.04 2.70 2.77 2uwqA8 CYS 43 H 0.05 0.11 0.14 -0.55 8.50 8.25 2uwqA8 CYS 43 HA 0.09 0.21 0.93 -0.75 4.58 5.05 2uwqA8 CYS 43 HB2 0.06 -0.07 -0.08 -0.04 2.97 2.84 2uwqA8 CYS 43 HB3 0.10 0.14 0.05 -0.04 2.97 3.22 2uwqA8 HIS 44 H 0.02 0.45 0.29 -0.55 8.41 8.63 2uwqA8 HIS 44 HA 0.05 0.05 0.91 -0.75 4.63 4.89 2uwqA8 HIS 44 HB2 0.03 -0.01 0.12 -0.04 3.26 3.36 2uwqA8 HIS 44 HB3 0.03 -0.04 -0.16 -0.04 3.20 2.99 2uwqA8 HIS 44 HD2 0.02 -0.00 -0.07 -0.04 6.97 6.87 2uwqA8 HIS 44 HE1 0.01 -0.10 -0.11 -0.04 7.75 7.50 2uwqA8 LEU 45 H 0.20 0.28 0.24 -0.55 8.37 8.54 2uwqA8 LEU 45 HA -0.01 0.23 0.98 -0.75 4.35 4.80 2uwqA8 LEU 45 HB2 0.10 -0.05 -0.04 -0.04 1.64 1.61 2uwqA8 LEU 45 HB3 0.11 -0.00 -0.01 -0.04 1.64 1.70 2uwqA8 LEU 45 HG -0.03 0.04 -0.34 -0.04 1.64 1.27 2uwqA8 LEU 45 HD13 0.10 0.08 0.07 -0.04 0.93 1.14 2uwqA8 LEU 45 HD23 0.16 -0.02 -0.10 -0.04 0.89 0.89 2uwqA8 ALA 46 H 0.16 0.62 0.48 -0.55 8.40 9.11 2uwqA8 ALA 46 HA 0.22 0.04 1.17 -0.75 4.34 5.02 2uwqA8 ALA 46 HB3 0.11 0.02 0.03 -0.04 1.41 1.53 2uwqA8 GLU 47 H 0.15 0.74 0.38 -0.55 8.60 9.33 2uwqA8 GLU 47 HA 0.23 0.43 1.12 -0.75 4.29 5.31 2uwqA8 GLU 47 HB2 0.40 0.02 -0.01 -0.04 2.09 2.46 2uwqA8 GLU 47 HB3 -0.07 -0.04 -0.07 -0.04 1.99 1.76 2uwqA8 GLU 47 HG2 -0.01 0.22 0.05 -0.04 2.34 2.56 2uwqA8 GLU 47 HG3 -0.05 -0.04 0.11 -0.04 2.34 2.31 2uwqA8 VAL 48 H 0.76 0.52 0.29 -0.55 8.24 9.26 2uwqA8 VAL 48 HA 0.23 0.43 1.10 -0.75 4.13 5.13 2uwqA8 VAL 48 HB 0.24 -0.00 0.02 -0.04 2.12 2.34 2uwqA8 VAL 48 HG13 -0.04 -0.02 -0.25 -0.04 0.97 0.62 2uwqA8 VAL 48 HG23 -0.58 -0.03 -0.29 -0.04 0.95 0.01 2uwqA8 TRP 49 H 0.21 0.64 0.10 -0.55 7.97 8.38 2uwqA8 TRP 49 HA 0.07 0.24 0.90 -0.75 4.62 5.07 2uwqA8 TRP 49 HB2 0.00 0.16 -0.59 -0.04 3.23 2.76 2uwqA8 TRP 49 HB3 0.24 -0.06 -0.23 -0.04 3.23 3.15 2uwqA8 TRP 49 HD1 0.02 0.01 -0.25 -0.04 7.22 6.97 2uwqA8 TRP 49 HE1 0.05 -0.03 -0.10 -0.04 10.20 10.08 2uwqA8 TRP 49 HE3 0.45 0.04 -0.02 -0.04 7.59 8.02 2uwqA8 TRP 49 HZ2 0.07 -0.05 0.01 -0.04 7.44 7.43 2uwqA8 TRP 49 HZ3 -0.02 0.01 -0.03 -0.04 7.13 7.05 2uwqA8 TRP 49 HH2 0.05 0.09 0.12 -0.04 7.19 7.41 2uwqA8 CYS 50 H 0.10 0.28 0.13 -0.55 8.50 8.46 2uwqA8 CYS 50 HA -0.05 0.04 0.33 -0.75 4.58 4.15 2uwqA8 CYS 50 HB2 -0.06 0.00 0.17 -0.04 2.97 3.04 2uwqA8 CYS 50 HB3 0.09 0.02 0.01 -0.04 2.97 3.06 2uwqA8 GLY 51 H -0.11 0.05 -0.37 -0.55 8.43 7.45 2uwqA8 GLY 51 HA2 -0.18 0.20 0.68 -0.51 4.01 4.20 2uwqA8 GLY 51 HA3 -0.12 -0.02 0.25 -0.51 4.01 3.61 2uwqA8 SER 52 H -0.51 0.72 -0.47 -0.55 8.46 7.65 2uwqA8 SER 52 HA -0.30 0.13 0.74 -0.75 4.49 4.30 2uwqA8 SER 52 HB2 -2.03 0.31 0.23 -0.04 3.95 2.41 2uwqA8 SER 52 HB3 -0.57 -0.04 0.08 -0.04 3.93 3.36 2uwqA8 GLU 53 H -0.10 0.31 0.18 -0.55 8.60 8.45 2uwqA8 GLU 53 HA 0.05 0.33 1.17 -0.75 4.29 5.09 2uwqA8 GLU 53 HB2 -0.08 -0.00 -0.06 -0.04 2.09 1.91 2uwqA8 GLU 53 HB3 -0.08 -0.08 -0.08 -0.04 1.99 1.70 2uwqA8 GLU 53 HG2 -0.08 0.11 0.09 -0.04 2.34 2.41 2uwqA8 GLU 53 HG3 -0.06 0.01 0.10 -0.04 2.34 2.34 2uwqA8 ARG 54 H 0.05 0.68 0.37 -0.55 8.46 9.01 2uwqA8 ARG 54 HA -0.03 0.16 0.73 -0.75 4.34 4.45 2uwqA8 ARG 54 HB2 -0.05 0.02 -0.08 -0.04 1.90 1.75 2uwqA8 ARG 54 HB3 -0.07 0.01 -0.07 -0.04 1.80 1.64 2uwqA8 ARG 54 HG2 -0.05 -0.03 -0.03 -0.04 1.67 1.52 2uwqA8 ARG 54 HG3 -0.04 0.08 0.14 -0.04 1.67 1.81 2uwqA8 ARG 54 HD2 -0.01 -0.09 -0.71 -0.04 3.22 2.38 2uwqA8 ARG 54 HD3 0.01 -0.00 -0.19 -0.04 3.22 2.99 2uwqA8 PRO 55 HA 0.10 0.07 0.66 -0.51 4.44 4.76 2uwqA8 PRO 55 HB2 -0.33 0.02 -0.00 -0.04 2.28 1.92 2uwqA8 PRO 55 HB3 -0.17 0.02 0.05 -0.04 2.02 1.88 2uwqA8 PRO 55 HG2 -0.10 0.01 0.17 -0.04 2.03 2.07 2uwqA8 PRO 55 HG3 -0.09 0.04 0.09 -0.04 2.03 2.03 2uwqA8 PRO 55 HD2 -0.06 0.12 0.20 -0.04 3.68 3.90 2uwqA8 PRO 55 HD3 -0.05 0.16 0.19 -0.04 3.65 3.91 2uwqA8 VAL 56 H 0.16 0.39 0.48 -0.55 8.24 8.72 2uwqA8 VAL 56 HA -0.02 0.08 0.82 -0.75 4.13 4.26 2uwqA8 VAL 56 HB -0.06 -0.01 -0.05 -0.04 2.12 1.96 2uwqA8 VAL 56 HG13 -0.07 0.08 -0.38 -0.04 0.97 0.56 2uwqA8 VAL 56 HG23 0.04 -0.01 -0.27 -0.04 0.95 0.67 2uwqA8 ALA 57 H 0.01 0.16 0.16 -0.55 8.40 8.18 2uwqA8 ALA 57 HA 0.05 0.13 0.59 -0.75 4.34 4.36 2uwqA8 ALA 57 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2uwqA8 ASP 58 H 0.07 0.24 0.23 -0.55 8.40 8.40 2uwqA8 ASP 58 HA 0.08 0.04 0.39 -0.75 4.63 4.39 2uwqA8 ASP 58 HB2 0.05 0.01 0.04 -0.04 2.71 2.78 2uwqA8 ASP 58 HB3 0.06 0.08 0.14 -0.04 2.70 2.94 2uwqA8 ASN 59 H 0.04 -0.01 -0.67 -0.55 8.53 7.34 2uwqA8 ASN 59 HA 0.04 0.24 0.67 -0.75 4.76 4.95 2uwqA8 ASN 59 HB2 0.03 -0.01 -0.02 -0.04 2.88 2.84 2uwqA8 ASN 59 HB3 0.03 0.03 0.11 -0.04 2.79 2.93 2uwqA8 ASN 59 HD21 0.03 0.03 -0.02 -0.04 7.03 7.03 2uwqA8 ASN 59 HD22 0.03 0.01 -0.05 -0.04 7.74 7.68 2uwqA8 GLU 60 H 0.06 0.38 -0.49 -0.55 8.60 8.00 2uwqA8 GLU 60 HA 0.05 0.13 0.71 -0.75 4.29 4.42 2uwqA8 GLU 60 HB2 0.06 0.05 0.05 -0.04 2.09 2.21 2uwqA8 GLU 60 HB3 0.05 0.02 -0.07 -0.04 1.99 1.95 2uwqA8 GLU 60 HG2 0.03 -0.10 -0.05 -0.04 2.34 2.18 2uwqA8 GLU 60 HG3 0.01 -0.10 0.07 -0.04 2.34 2.29 2uwqA8 ARG 61 H 0.07 0.19 0.07 -0.55 8.46 8.24 2uwqA8 ARG 61 HA 0.08 0.19 0.39 -0.75 4.34 4.26 2uwqA8 ARG 61 HB2 0.09 0.08 0.07 -0.04 1.90 2.10 2uwqA8 ARG 61 HB3 0.15 -0.20 -0.12 -0.04 1.80 1.60 2uwqA8 ARG 61 HG2 0.13 -0.15 -0.21 -0.04 1.67 1.40 2uwqA8 ARG 61 HG3 0.09 0.16 -0.28 -0.04 1.67 1.60 2uwqA8 ARG 61 HD2 0.06 0.13 -0.30 -0.04 3.22 3.06 2uwqA8 ARG 61 HD3 0.06 0.00 -0.13 -0.04 3.22 3.11 2uwqA8 MET 62 H 0.05 0.34 0.19 -0.55 8.47 8.50 2uwqA8 MET 62 HA 0.04 0.08 0.27 -0.75 4.52 4.15 2uwqA8 MET 62 HB2 -0.15 0.03 0.09 -0.04 2.15 2.08 2uwqA8 MET 62 HB3 -0.44 -0.11 0.04 -0.04 2.03 1.48 2uwqA8 MET 62 HG2 -0.34 0.03 -0.24 -0.04 2.63 2.03 2uwqA8 MET 62 HG3 -0.34 0.01 -0.07 -0.04 2.56 2.12 2uwqA8 MET 62 HE3 -0.43 0.03 -0.20 -0.04 2.10 1.46 2uwqA8 PHE 63 H -0.39 0.16 -0.11 -0.55 8.34 7.45 2uwqA8 PHE 63 HA 0.03 0.08 0.28 -0.75 4.62 4.26 2uwqA8 PHE 63 HB2 0.02 0.02 -0.10 -0.04 3.15 3.05 2uwqA8 PHE 63 HB3 0.01 0.09 -0.01 -0.04 3.06 3.11 2uwqA8 PHE 63 HD2 0.01 -0.03 -0.08 -0.04 7.28 7.15 2uwqA8 PHE 63 HE2 0.02 -0.05 -0.08 -0.04 7.38 7.22 2uwqA8 PHE 63 HZ 0.02 0.00 0.28 -0.04 7.32 7.58 2uwqA8 ASP 64 H 0.22 -0.05 -0.79 -0.55 8.40 7.23 2uwqA8 ASP 64 HA 0.11 0.05 0.31 -0.75 4.63 4.34 2uwqA8 ASP 64 HB2 0.11 -0.11 0.05 -0.04 2.71 2.72 2uwqA8 ASP 64 HB3 0.09 0.09 0.09 -0.04 2.70 2.93 2uwqA8 VAL 65 H 0.14 0.84 -0.09 -0.55 8.24 8.59 2uwqA8 VAL 65 HA 0.04 0.04 0.43 -0.75 4.13 3.88 2uwqA8 VAL 65 HB 0.32 0.05 -0.08 -0.04 2.12 2.37 2uwqA8 VAL 65 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 2uwqA8 VAL 65 HG23 0.13 -0.05 -0.21 -0.04 0.95 0.77 2uwqA8 LEU 66 H 0.20 0.34 -0.39 -0.55 8.37 7.96 2uwqA8 LEU 66 HA 0.40 0.03 0.46 -0.75 4.35 4.49 2uwqA8 LEU 66 HB2 0.08 -0.05 0.05 -0.04 1.64 1.68 2uwqA8 LEU 66 HB3 0.08 0.03 -0.01 -0.04 1.64 1.69 2uwqA8 LEU 66 HG -0.18 -0.03 0.10 -0.04 1.64 1.49 2uwqA8 LEU 66 HD13 -0.04 0.00 -0.13 -0.04 0.93 0.72 2uwqA8 LEU 66 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 2uwqA8 GLN 67 H 0.13 0.38 -0.45 -0.55 8.47 7.98 2uwqA8 GLN 67 HA 0.05 0.11 0.60 -0.75 4.36 4.36 2uwqA8 GLN 67 HB2 0.07 -0.02 0.03 -0.04 2.15 2.19 2uwqA8 GLN 67 HB3 0.05 0.14 0.07 -0.04 2.02 2.24 2uwqA8 GLN 67 HG2 0.02 0.00 0.02 -0.04 2.40 2.41 2uwqA8 GLN 67 HG3 0.03 -0.02 0.06 -0.04 2.39 2.41 2uwqA8 GLN 67 HE21 0.01 0.03 -0.06 -0.04 6.97 6.90 2uwqA8 GLN 67 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2uwqA8 ARG 68 H 0.02 0.24 -0.35 -0.55 8.46 7.82 2uwqA8 ARG 68 HA -0.04 0.12 0.56 -0.75 4.34 4.23 2uwqA8 ARG 68 HB2 -0.13 -0.02 0.02 -0.04 1.90 1.73 2uwqA8 ARG 68 HB3 -0.09 -0.01 0.06 -0.04 1.80 1.71 2uwqA8 ARG 68 HG2 -0.27 -0.02 0.13 -0.04 1.67 1.47 2uwqA8 ARG 68 HG3 -0.68 -0.03 0.02 -0.04 1.67 0.94 2uwqA8 ARG 68 HD2 -0.79 -0.01 -0.11 -0.04 3.22 2.26 2uwqA8 ARG 68 HD3 -0.29 -0.00 -0.18 -0.04 3.22 2.70 2uwqA8 PHE 69 H 0.00 0.15 -0.25 -0.55 8.34 7.68 2uwqA8 PHE 69 HA -0.40 0.06 0.34 -0.75 4.62 3.87 2uwqA8 PHE 69 HB2 -0.52 0.05 -0.03 -0.04 3.15 2.61 2uwqA8 PHE 69 HB3 -1.63 0.01 -0.06 -0.04 3.06 1.33 2uwqA8 PHE 69 HD2 -0.13 -0.02 0.06 -0.04 7.28 7.15 2uwqA8 PHE 69 HE2 0.09 -0.08 -0.34 -0.04 7.38 7.01 2uwqA8 PHE 69 HZ -0.27 -0.06 -0.11 -0.04 7.32 6.85 2uwqA8 GLY 70 H -0.05 0.24 -0.32 -0.55 8.43 7.75 2uwqA8 GLY 70 HA2 -0.01 0.15 0.87 -0.51 4.01 4.50 2uwqA8 GLY 70 HA3 -0.00 0.12 0.14 -0.51 4.01 3.75 2uwqA8 SER 71 H -0.00 0.22 0.04 -0.55 8.46 8.17 2uwqA8 SER 71 HA -0.04 0.21 0.74 -0.75 4.49 4.65 2uwqA8 SER 71 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 2uwqA8 SER 71 HB3 -0.00 0.00 0.19 -0.04 3.93 4.08 2uwqA8 GLN 72 H -0.20 0.19 -0.81 -0.55 8.47 7.11 2uwqA8 GLN 72 HA -0.12 0.13 0.73 -0.75 4.36 4.35 2uwqA8 GLN 72 HB2 -0.09 0.01 -0.15 -0.04 2.15 1.88 2uwqA8 GLN 72 HB3 -0.28 -0.04 0.03 -0.04 2.02 1.69 2uwqA8 GLN 72 HG2 0.03 -0.02 -0.06 -0.04 2.40 2.30 2uwqA8 GLN 72 HG3 -0.01 0.14 0.05 -0.04 2.39 2.53 2uwqA8 GLN 72 HE21 0.05 0.10 -0.14 -0.04 6.97 6.94 2uwqA8 GLN 72 HE22 0.10 0.00 -0.06 -0.04 7.69 7.69 2uwqA8 ARG 73 H -0.17 0.23 -0.01 -0.55 8.46 7.95 2uwqA8 ARG 73 HA -0.43 0.18 0.66 -0.75 4.34 3.99 2uwqA8 ARG 73 HB2 -0.22 0.01 0.07 -0.04 1.90 1.73 2uwqA8 ARG 73 HB3 -0.15 0.12 0.07 -0.04 1.80 1.81 2uwqA8 ARG 73 HG2 -0.10 -0.00 0.04 -0.04 1.67 1.56 2uwqA8 ARG 73 HG3 -0.13 -0.00 -0.03 -0.04 1.67 1.46 2uwqA8 ARG 73 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.15 2uwqA8 ARG 73 HD3 -0.08 -0.02 -0.01 -0.04 3.22 3.07 2uwqA8 ASN 74 H -0.17 0.07 -0.09 -0.55 8.53 7.79 2uwqA8 ASN 74 HA -0.21 0.23 0.70 -0.75 4.76 4.72 2uwqA8 ASN 74 HB2 -0.09 0.05 0.19 -0.04 2.88 2.99 2uwqA8 ASN 74 HB3 -0.11 0.01 0.07 -0.04 2.79 2.71 2uwqA8 ASN 74 HD21 -0.04 0.02 0.02 -0.04 7.03 6.99 2uwqA8 ASN 74 HD22 -0.03 0.02 0.00 -0.04 7.74 7.69 2uwqA8 GLU 75 H -0.26 0.08 -0.78 -0.55 8.60 7.10 2uwqA8 GLU 75 HA 0.02 0.21 0.85 -0.75 4.29 4.62 2uwqA8 GLU 75 HB2 -0.01 -0.11 -0.15 -0.04 2.09 1.79 2uwqA8 GLU 75 HB3 0.09 0.09 -0.14 -0.04 1.99 1.99 2uwqA8 GLU 75 HG2 0.43 0.01 -0.05 -0.04 2.34 2.70 2uwqA8 GLU 75 HG3 0.29 -0.06 0.11 -0.04 2.34 2.63 2uwqA8 VAL 76 H -0.31 0.02 -0.11 -0.55 8.24 7.29 2uwqA8 VAL 76 HA 0.21 0.19 0.69 -0.75 4.13 4.46 2uwqA8 VAL 76 HB -0.70 0.02 -0.06 -0.04 2.12 1.34 2uwqA8 VAL 76 HG13 -1.23 0.07 0.08 -0.04 0.97 -0.16 2uwqA8 VAL 76 HG23 -0.29 -0.03 -0.28 -0.04 0.95 0.30 2uwqA8 ARG 77 H 0.13 0.28 0.26 -0.55 8.46 8.57 2uwqA8 ARG 77 HA -0.16 0.15 0.90 -0.75 4.34 4.47 2uwqA8 ARG 77 HB2 0.11 0.08 0.11 -0.04 1.90 2.16 2uwqA8 ARG 77 HB3 -0.91 0.01 -0.07 -0.04 1.80 0.80 2uwqA8 ARG 77 HG2 -0.17 -0.04 -0.07 -0.04 1.67 1.36 2uwqA8 ARG 77 HG3 -0.12 0.03 0.02 -0.04 1.67 1.56 2uwqA8 ARG 77 HD2 -0.03 0.10 -0.34 -0.04 3.22 2.91 2uwqA8 ARG 77 HD3 0.05 -0.01 -0.47 -0.04 3.22 2.75 2uwqA8 PHE 78 H -0.20 0.53 0.30 -0.55 8.34 8.42 2uwqA8 PHE 78 HA -0.48 0.45 1.10 -0.75 4.62 4.94 2uwqA8 PHE 78 HB2 -0.17 0.21 -0.37 -0.04 3.15 2.77 2uwqA8 PHE 78 HB3 -0.11 -0.09 -0.05 -0.04 3.06 2.77 2uwqA8 PHE 78 HD2 -0.15 -0.09 -0.30 -0.04 7.28 6.70 2uwqA8 PHE 78 HE2 -0.16 0.00 -0.15 -0.04 7.38 7.03 2uwqA8 PHE 78 HZ -0.00 0.02 -0.18 -0.04 7.32 7.12 2uwqA8 PHE 79 H 0.08 0.45 0.38 -0.55 8.34 8.70 2uwqA8 PHE 79 HA 0.16 -0.04 0.99 -0.75 4.62 4.98 2uwqA8 PHE 79 HB2 -0.04 -0.01 -0.09 -0.04 3.15 2.98 2uwqA8 PHE 79 HB3 0.02 0.07 0.04 -0.04 3.06 3.14 2uwqA8 PHE 79 HD2 -0.27 -0.04 -0.05 -0.04 7.28 6.87 2uwqA8 PHE 79 HE2 -0.18 -0.10 -0.26 -0.04 7.38 6.79 2uwqA8 PHE 79 HZ -0.03 0.00 0.18 -0.04 7.32 7.43 2uwqA8 LEU 80 H 0.15 0.56 0.30 -0.55 8.37 8.83 2uwqA8 LEU 80 HA 0.02 0.12 0.91 -0.75 4.35 4.64 2uwqA8 LEU 80 HB2 0.08 0.02 0.16 -0.04 1.64 1.86 2uwqA8 LEU 80 HB3 0.06 0.02 0.11 -0.04 1.64 1.79 2uwqA8 LEU 80 HG 0.08 0.02 -0.09 -0.04 1.64 1.60 2uwqA8 LEU 80 HD13 0.08 -0.00 -0.33 -0.04 0.93 0.64 2uwqA8 LEU 80 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.89 2uwqA8 ARG 81 H -0.15 0.58 0.35 -0.55 8.46 8.68 2uwqA8 ARG 81 HA -0.13 0.13 0.92 -0.75 4.34 4.50 2uwqA8 ARG 81 HB2 -0.37 0.00 0.10 -0.04 1.90 1.59 2uwqA8 ARG 81 HB3 -0.08 0.02 -0.05 -0.04 1.80 1.65 2uwqA8 ARG 81 HG2 -0.10 -0.03 -0.42 -0.04 1.67 1.08 2uwqA8 ARG 81 HG3 -0.26 0.00 -0.11 -0.04 1.67 1.26 2uwqA8 ARG 81 HD2 -0.04 -0.01 -0.09 -0.04 3.22 3.04 2uwqA8 ARG 81 HD3 -0.07 0.02 -0.07 -0.04 3.22 3.06 2uwqA8 HIS 82 H -0.10 0.17 0.13 -0.55 8.41 8.06 2uwqA8 HIS 82 HA 0.00 0.10 0.70 -0.75 4.63 4.68 2uwqA8 HIS 82 HB2 0.01 -0.01 0.17 -0.04 3.26 3.39 2uwqA8 HIS 82 HB3 0.01 0.03 0.00 -0.04 3.20 3.20 2uwqA8 HIS 82 HD2 0.00 0.01 -0.41 -0.04 6.97 6.53 2uwqA8 HIS 82 HE1 0.02 -0.02 0.03 -0.04 7.75 7.74 2uwqA8 GLU 83 H 0.10 0.35 0.18 -0.55 8.60 8.68 2uwqA8 GLU 83 HA 0.06 0.20 0.76 -0.75 4.29 4.56 2uwqA8 GLU 83 HB2 0.10 -0.04 -0.14 -0.04 2.09 1.96 2uwqA8 GLU 83 HB3 0.08 0.11 0.11 -0.04 1.99 2.25 2uwqA8 GLU 83 HG2 0.05 -0.00 0.05 -0.04 2.34 2.40 2uwqA8 GLU 83 HG3 0.05 0.01 0.01 -0.04 2.34 2.38