============================================================================= 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 -1.528 -7.211 -8.210 -99.200 -91.000 TYR 12 0.840 4.057 -7.359 4.109 -99.200 -91.000 HIS 19 0.900 -2.079 -11.332 8.105 -99.200 -91.000 PHE 20 1.000 1.400 -11.520 1.435 -99.200 -91.000 HIS 47 0.900 2.620 5.830 8.076 -99.200 -91.000 TRP 52 1.040 11.813 -0.499 -4.446 -99.200 -91.000 TRP6 52 1.020 12.132 1.815 -4.248 -99.200 -91.000 PHE 66 1.000 -2.852 1.779 -10.711 -99.200 -91.000 PHE 72 1.000 7.053 2.370 -3.598 -99.200 -91.000 PHE 81 1.000 2.124 -0.173 -1.490 -99.200 -91.000 PHE 82 1.000 5.747 -2.208 4.176 -99.200 -91.000 HIS 85 0.900 -2.001 -0.521 14.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uwqA7 GLY -2 HA2 -0.02 -0.06 0.14 -0.51 4.01 3.55 2uwqA7 GLY -2 HA3 -0.02 -0.05 0.19 -0.51 4.01 3.62 2uwqA7 GLY -1 H -0.02 0.02 0.08 -0.55 8.43 7.97 2uwqA7 GLY -1 HA2 -0.03 0.17 0.54 -0.51 4.01 4.18 2uwqA7 GLY -1 HA3 -0.02 -0.04 0.31 -0.51 4.01 3.75 2uwqA7 SER 0 H -0.02 0.04 0.08 -0.55 8.46 8.02 2uwqA7 SER 0 HA -0.02 0.25 0.91 -0.75 4.49 4.88 2uwqA7 SER 0 HB2 -0.01 0.03 -0.07 -0.04 3.95 3.86 2uwqA7 SER 0 HB3 -0.01 -0.08 0.13 -0.04 3.93 3.93 2uwqA7 MET 1 H -0.02 0.03 0.12 -0.55 8.47 8.06 2uwqA7 MET 1 HA -0.01 0.09 0.59 -0.75 4.52 4.43 2uwqA7 MET 1 HB2 -0.02 -0.06 0.22 -0.04 2.15 2.24 2uwqA7 MET 1 HB3 -0.03 0.14 0.11 -0.04 2.03 2.21 2uwqA7 MET 1 HG2 -0.00 0.02 0.00 -0.04 2.63 2.61 2uwqA7 MET 1 HG3 -0.01 -0.05 0.04 -0.04 2.56 2.51 2uwqA7 MET 1 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.05 2uwqA7 MET 2 H -0.03 0.32 0.19 -0.55 8.47 8.40 2uwqA7 MET 2 HA -0.08 0.07 0.45 -0.75 4.52 4.21 2uwqA7 MET 2 HB2 -0.05 0.00 0.18 -0.04 2.15 2.24 2uwqA7 MET 2 HB3 -0.12 -0.07 -0.01 -0.04 2.03 1.78 2uwqA7 MET 2 HG2 -0.10 -0.02 -0.02 -0.04 2.63 2.46 2uwqA7 MET 2 HG3 -0.06 0.02 -0.16 -0.04 2.56 2.32 2uwqA7 MET 2 HE3 -0.03 0.02 -0.01 -0.04 2.10 2.04 2uwqA7 PRO 3 HA 0.27 -0.00 0.40 -0.51 4.44 4.60 2uwqA7 PRO 3 HB2 0.10 0.07 -0.07 -0.04 2.28 2.33 2uwqA7 PRO 3 HB3 0.11 -0.03 0.08 -0.04 2.02 2.13 2uwqA7 PRO 3 HG2 0.03 0.03 -0.00 -0.04 2.03 2.04 2uwqA7 PRO 3 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 2uwqA7 PRO 3 HD2 -0.01 -0.04 0.24 -0.04 3.68 3.82 2uwqA7 PRO 3 HD3 -0.02 0.12 0.17 -0.04 3.65 3.88 2uwqA7 MET 4 H 0.33 0.19 0.18 -0.55 8.47 8.62 2uwqA7 MET 4 HA -0.28 0.15 0.59 -0.75 4.52 4.23 2uwqA7 MET 4 HB2 -0.18 -0.05 0.03 -0.04 2.15 1.91 2uwqA7 MET 4 HB3 -0.42 -0.12 0.22 -0.04 2.03 1.66 2uwqA7 MET 4 HG2 0.21 0.19 -0.70 -0.04 2.63 2.29 2uwqA7 MET 4 HG3 0.08 -0.05 -0.06 -0.04 2.56 2.49 2uwqA7 MET 4 HE3 -0.04 -0.01 -0.06 -0.04 2.10 1.95 2uwqA7 PHE 5 H -0.74 0.25 0.19 -0.55 8.34 7.49 2uwqA7 PHE 5 HA -0.20 0.03 0.99 -0.75 4.62 4.68 2uwqA7 PHE 5 HB2 -0.09 -0.04 -0.11 -0.04 3.15 2.87 2uwqA7 PHE 5 HB3 -0.07 -0.01 -0.25 -0.04 3.06 2.70 2uwqA7 PHE 5 HD2 -0.05 0.01 -0.31 -0.04 7.28 6.89 2uwqA7 PHE 5 HE2 -0.03 0.03 -0.07 -0.04 7.38 7.28 2uwqA7 PHE 5 HZ -0.02 0.03 -0.04 -0.04 7.32 7.25 2uwqA7 LEU 6 H 0.03 0.51 0.32 -0.55 8.37 8.68 2uwqA7 LEU 6 HA -0.06 0.22 0.87 -0.75 4.35 4.62 2uwqA7 LEU 6 HB2 -0.48 0.04 -0.09 -0.04 1.64 1.07 2uwqA7 LEU 6 HB3 -0.29 -0.05 0.12 -0.04 1.64 1.38 2uwqA7 LEU 6 HG -1.19 0.09 -0.17 -0.04 1.64 0.33 2uwqA7 LEU 6 HD13 -1.41 -0.01 -0.08 -0.04 0.93 -0.60 2uwqA7 LEU 6 HD23 -0.26 -0.04 -0.25 -0.04 0.89 0.30 2uwqA7 THR 7 H 0.13 0.25 0.09 -0.55 8.28 8.20 2uwqA7 THR 7 HA 0.01 0.10 0.82 -0.75 4.39 4.57 2uwqA7 THR 7 HB 0.01 0.04 0.15 -0.04 4.32 4.47 2uwqA7 THR 7 HG23 -0.15 0.01 -0.19 -0.04 1.22 0.85 2uwqA7 VAL 8 H 0.06 0.69 0.15 -0.55 8.24 8.59 2uwqA7 VAL 8 HA 0.15 0.13 0.61 -0.75 4.13 4.26 2uwqA7 VAL 8 HB 0.04 0.03 -0.02 -0.04 2.12 2.13 2uwqA7 VAL 8 HG13 0.09 0.02 -0.12 -0.04 0.97 0.91 2uwqA7 VAL 8 HG23 -0.03 -0.04 -0.09 -0.04 0.95 0.75 2uwqA7 TYR 9 H 0.23 0.05 0.19 -0.55 8.29 8.20 2uwqA7 TYR 9 HA 0.08 0.19 1.25 -0.75 4.56 5.33 2uwqA7 TYR 9 HB2 0.23 -0.08 0.36 -0.04 3.06 3.53 2uwqA7 TYR 9 HB3 0.19 0.06 0.07 -0.04 2.98 3.25 2uwqA7 TYR 9 HD2 0.11 -0.10 -0.25 -0.04 7.15 6.86 2uwqA7 TYR 9 HE2 0.03 0.01 -0.21 -0.04 6.85 6.65 2uwqA7 LEU 10 H -0.23 0.38 0.04 -0.55 8.37 8.02 2uwqA7 LEU 10 HA -0.03 0.09 0.70 -0.75 4.35 4.36 2uwqA7 LEU 10 HB2 -1.21 -0.07 -0.06 -0.04 1.64 0.26 2uwqA7 LEU 10 HB3 -0.16 0.01 -0.10 -0.04 1.64 1.36 2uwqA7 LEU 10 HG -0.20 -0.06 -0.23 -0.04 1.64 1.12 2uwqA7 LEU 10 HD13 -0.59 -0.02 -0.18 -0.04 0.93 0.10 2uwqA7 LEU 10 HD23 -0.01 0.09 0.06 -0.04 0.89 0.99 2uwqA7 SER 11 H 0.04 0.16 0.17 -0.55 8.46 8.29 2uwqA7 SER 11 HA -0.02 0.05 0.32 -0.75 4.49 4.09 2uwqA7 SER 11 HB2 0.09 -0.02 -0.25 -0.04 3.95 3.73 2uwqA7 SER 11 HB3 0.07 0.07 0.10 -0.04 3.93 4.13 2uwqA7 ASN 12 H 0.02 0.06 0.13 -0.55 8.53 8.20 2uwqA7 ASN 12 HA 0.03 -0.03 0.38 -0.75 4.76 4.38 2uwqA7 ASN 12 HB2 0.03 -0.05 0.19 -0.04 2.88 3.02 2uwqA7 ASN 12 HB3 0.04 0.06 0.07 -0.04 2.79 2.93 2uwqA7 ASN 12 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 2uwqA7 ASN 12 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 2uwqA7 ASN 13 H 0.11 0.05 0.25 -0.55 8.53 8.39 2uwqA7 ASN 13 HA 0.45 0.06 0.35 -0.75 4.76 4.85 2uwqA7 ASN 13 HB2 0.35 -0.01 -0.04 -0.04 2.88 3.14 2uwqA7 ASN 13 HB3 0.35 0.03 0.09 -0.04 2.79 3.22 2uwqA7 ASN 13 HD21 -0.22 0.01 -0.11 -0.04 7.03 6.66 2uwqA7 ASN 13 HD22 -0.19 -0.02 -0.07 -0.04 7.74 7.41 2uwqA7 GLU 14 H 0.50 0.09 0.07 -0.55 8.60 8.72 2uwqA7 GLU 14 HA 0.23 0.05 0.40 -0.75 4.29 4.22 2uwqA7 GLU 14 HB2 0.12 0.28 -0.39 -0.04 2.09 2.06 2uwqA7 GLU 14 HB3 0.11 -0.13 0.06 -0.04 1.99 1.99 2uwqA7 GLU 14 HG2 0.07 -0.05 -0.01 -0.04 2.34 2.31 2uwqA7 GLU 14 HG3 0.10 -0.04 0.04 -0.04 2.34 2.39 2uwqA7 GLN 15 H 0.11 0.10 0.21 -0.55 8.47 8.34 2uwqA7 GLN 15 HA 0.20 0.20 0.74 -0.75 4.36 4.74 2uwqA7 GLN 15 HB2 0.06 -0.03 -0.05 -0.04 2.15 2.09 2uwqA7 GLN 15 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 2uwqA7 GLN 15 HG2 0.08 -0.03 0.06 -0.04 2.40 2.47 2uwqA7 GLN 15 HG3 0.15 0.12 0.13 -0.04 2.39 2.75 2uwqA7 GLN 15 HE21 0.11 0.10 -0.02 -0.04 6.97 7.11 2uwqA7 GLN 15 HE22 0.07 -0.03 -0.05 -0.04 7.69 7.64 2uwqA7 HIS 16 H 0.02 -0.02 0.19 -0.55 8.41 8.05 2uwqA7 HIS 16 HA -0.44 0.19 0.98 -0.75 4.63 4.61 2uwqA7 HIS 16 HB2 -0.12 -0.02 0.07 -0.04 3.26 3.15 2uwqA7 HIS 16 HB3 -0.09 0.18 0.18 -0.04 3.20 3.43 2uwqA7 HIS 16 HD2 -0.32 0.02 0.12 -0.04 6.97 6.75 2uwqA7 HIS 16 HE1 -0.05 0.01 -0.05 -0.04 7.75 7.62 2uwqA7 PHE 17 H -0.80 0.29 0.26 -0.55 8.34 7.54 2uwqA7 PHE 17 HA -0.37 0.06 1.05 -0.75 4.62 4.61 2uwqA7 PHE 17 HB2 -0.16 0.00 -0.09 -0.04 3.15 2.86 2uwqA7 PHE 17 HB3 -1.07 -0.01 -0.21 -0.04 3.06 1.72 2uwqA7 PHE 17 HD2 -0.33 -0.08 -0.41 -0.04 7.28 6.42 2uwqA7 PHE 17 HE2 -0.06 -0.01 -0.02 -0.04 7.38 7.25 2uwqA7 PHE 17 HZ -0.03 -0.02 0.01 -0.04 7.32 7.23 2uwqA7 THR 18 H 0.06 0.86 0.21 -0.55 8.28 8.86 2uwqA7 THR 18 HA 0.01 0.15 0.98 -0.75 4.39 4.77 2uwqA7 THR 18 HB -0.11 0.04 -0.19 -0.04 4.32 4.02 2uwqA7 THR 18 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.05 2uwqA7 GLU 19 H 0.05 0.19 0.14 -0.55 8.60 8.43 2uwqA7 GLU 19 HA -0.03 0.35 1.16 -0.75 4.29 5.02 2uwqA7 GLU 19 HB2 -0.24 -0.02 -0.14 -0.04 2.09 1.66 2uwqA7 GLU 19 HB3 -0.09 -0.05 -0.07 -0.04 1.99 1.74 2uwqA7 GLU 19 HG2 -0.19 0.03 -0.06 -0.04 2.34 2.08 2uwqA7 GLU 19 HG3 0.08 0.00 0.03 -0.04 2.34 2.41 2uwqA7 VAL 20 H -0.05 0.44 0.31 -0.55 8.24 8.40 2uwqA7 VAL 20 HA -0.03 0.22 0.73 -0.75 4.13 4.29 2uwqA7 VAL 20 HB -0.04 -0.11 -0.14 -0.04 2.12 1.79 2uwqA7 VAL 20 HG13 -0.02 0.03 0.03 -0.04 0.97 0.97 2uwqA7 VAL 20 HG23 -0.04 0.05 -0.41 -0.04 0.95 0.51 2uwqA7 PRO 21 HA 0.13 0.15 0.66 -0.51 4.44 4.86 2uwqA7 PRO 21 HB2 0.07 0.03 0.07 -0.04 2.28 2.41 2uwqA7 PRO 21 HB3 0.14 0.03 0.04 -0.04 2.02 2.19 2uwqA7 PRO 21 HG2 0.03 0.01 0.19 -0.04 2.03 2.22 2uwqA7 PRO 21 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 2uwqA7 PRO 21 HD2 0.00 0.10 0.19 -0.04 3.68 3.93 2uwqA7 PRO 21 HD3 0.00 0.16 0.16 -0.04 3.65 3.93 2uwqA7 VAL 22 H -0.07 0.29 0.44 -0.55 8.24 8.34 2uwqA7 VAL 22 HA -0.01 0.15 1.04 -0.75 4.13 4.56 2uwqA7 VAL 22 HB -0.06 -0.03 0.02 -0.04 2.12 2.01 2uwqA7 VAL 22 HG13 -0.17 0.02 0.04 -0.04 0.97 0.82 2uwqA7 VAL 22 HG23 -0.10 -0.02 -0.05 -0.04 0.95 0.73 2uwqA7 THR 23 H 0.05 0.10 0.23 -0.55 8.28 8.11 2uwqA7 THR 23 HA 0.41 0.20 0.77 -0.75 4.39 5.02 2uwqA7 THR 23 HB 0.10 0.10 0.11 -0.04 4.32 4.59 2uwqA7 THR 23 HG23 0.07 0.02 -0.03 -0.04 1.22 1.24 2uwqA7 PRO 24 HA 0.22 -0.03 0.41 -0.51 4.44 4.54 2uwqA7 PRO 24 HB2 0.02 0.09 0.24 -0.04 2.28 2.59 2uwqA7 PRO 24 HB3 0.11 -0.02 0.10 -0.04 2.02 2.18 2uwqA7 PRO 24 HG2 -0.16 0.11 0.08 -0.04 2.03 2.02 2uwqA7 PRO 24 HG3 -0.44 0.04 0.07 -0.04 2.03 1.65 2uwqA7 PRO 24 HD2 0.03 0.15 0.11 -0.04 3.68 3.93 2uwqA7 PRO 24 HD3 0.15 0.13 0.23 -0.04 3.65 4.12 2uwqA7 GLU 25 H 0.07 0.66 0.14 -0.55 8.60 8.93 2uwqA7 GLU 25 HA 0.03 0.20 0.76 -0.75 4.29 4.53 2uwqA7 GLU 25 HB2 0.04 -0.09 -0.15 -0.04 2.09 1.84 2uwqA7 GLU 25 HB3 0.02 0.00 -0.06 -0.04 1.99 1.91 2uwqA7 GLU 25 HG2 0.02 0.12 0.08 -0.04 2.34 2.52 2uwqA7 GLU 25 HG3 0.02 -0.01 -0.11 -0.04 2.34 2.19 2uwqA7 THR 26 H 0.02 0.11 0.24 -0.55 8.28 8.11 2uwqA7 THR 26 HA 0.01 0.21 0.73 -0.75 4.39 4.58 2uwqA7 THR 26 HB -0.01 -0.11 0.04 -0.04 4.32 4.20 2uwqA7 THR 26 HG23 0.00 0.04 0.02 -0.04 1.22 1.24 2uwqA7 ILE 27 H -0.00 0.24 0.16 -0.55 8.25 8.10 2uwqA7 ILE 27 HA -0.02 0.12 0.82 -0.75 4.18 4.34 2uwqA7 ILE 27 HB 0.01 0.05 -0.84 -0.04 1.89 1.07 2uwqA7 ILE 27 HG12 0.01 0.41 0.16 -0.04 1.49 2.03 2uwqA7 ILE 27 HG13 0.02 0.06 -0.08 -0.04 1.21 1.16 2uwqA7 ILE 27 HG23 0.02 0.05 -0.70 -0.04 0.93 0.25 2uwqA7 ILE 27 HD13 0.01 -0.02 0.14 -0.04 0.88 0.96 2uwqA7 CYS 28 H -0.04 0.28 0.12 -0.55 8.50 8.31 2uwqA7 CYS 28 HA -0.03 -0.09 0.31 -0.75 4.58 4.02 2uwqA7 CYS 28 HB2 0.03 0.09 0.03 -0.04 2.97 3.08 2uwqA7 CYS 28 HB3 0.03 0.28 0.26 -0.04 2.97 3.50 2uwqA7 ARG 29 H -0.02 -0.09 -0.98 -0.55 8.46 6.83 2uwqA7 ARG 29 HA 0.00 0.22 0.70 -0.75 4.34 4.51 2uwqA7 ARG 29 HB2 -0.01 -0.15 0.07 -0.04 1.90 1.77 2uwqA7 ARG 29 HB3 -0.01 0.04 -0.05 -0.04 1.80 1.74 2uwqA7 ARG 29 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 2uwqA7 ARG 29 HG3 0.00 0.13 0.06 -0.04 1.67 1.83 2uwqA7 ARG 29 HD2 0.00 0.07 0.06 -0.04 3.22 3.32 2uwqA7 ARG 29 HD3 0.00 -0.22 0.11 -0.04 3.22 3.08 2uwqA7 ASP 30 H -0.03 0.01 -0.06 -0.55 8.40 7.77 2uwqA7 ASP 30 HA -0.02 0.18 0.41 -0.75 4.63 4.45 2uwqA7 ASP 30 HB2 -0.05 -0.09 0.02 -0.04 2.71 2.55 2uwqA7 ASP 30 HB3 -0.04 0.11 -0.13 -0.04 2.70 2.60 2uwqA7 VAL 31 H -0.04 -0.11 -0.46 -0.55 8.24 7.08 2uwqA7 VAL 31 HA -0.02 0.15 0.30 -0.75 4.13 3.82 2uwqA7 VAL 31 HB -0.00 -0.01 0.01 -0.04 2.12 2.07 2uwqA7 VAL 31 HG13 0.06 0.02 -0.21 -0.04 0.97 0.80 2uwqA7 VAL 31 HG23 -0.12 -0.01 -0.06 -0.04 0.95 0.73 2uwqA7 VAL 32 H 0.01 0.33 -0.35 -0.55 8.24 7.67 2uwqA7 VAL 32 HA 0.03 0.12 0.29 -0.75 4.13 3.82 2uwqA7 VAL 32 HB 0.01 0.08 0.13 -0.04 2.12 2.30 2uwqA7 VAL 32 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 2uwqA7 VAL 32 HG23 0.04 0.06 -0.01 -0.04 0.95 0.99 2uwqA7 ASP 33 H 0.00 0.43 -0.23 -0.55 8.40 8.05 2uwqA7 ASP 33 HA 0.00 0.01 0.33 -0.75 4.63 4.22 2uwqA7 ASP 33 HB2 -0.00 0.04 0.14 -0.04 2.71 2.84 2uwqA7 ASP 33 HB3 -0.01 -0.07 0.10 -0.04 2.70 2.68 2uwqA7 LEU 34 H -0.00 0.32 -0.48 -0.55 8.37 7.65 2uwqA7 LEU 34 HA -0.01 0.08 0.56 -0.75 4.35 4.23 2uwqA7 LEU 34 HB2 -0.01 0.22 0.09 -0.04 1.64 1.90 2uwqA7 LEU 34 HB3 -0.02 -0.06 -0.07 -0.04 1.64 1.45 2uwqA7 LEU 34 HG -0.01 -0.09 -0.06 -0.04 1.64 1.43 2uwqA7 LEU 34 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.74 2uwqA7 LEU 34 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 2uwqA7 CYS 35 H 0.01 0.35 -0.30 -0.55 8.50 8.02 2uwqA7 CYS 35 HA 0.00 0.15 0.80 -0.75 4.58 4.77 2uwqA7 CYS 35 HB2 0.05 0.09 0.12 -0.04 2.97 3.19 2uwqA7 CYS 35 HB3 0.05 -0.05 0.23 -0.04 2.97 3.16 2uwqA7 LYS 36 H 0.02 0.13 -0.75 -0.55 8.42 7.26 2uwqA7 LYS 36 HA 0.02 0.07 0.62 -0.75 4.32 4.28 2uwqA7 LYS 36 HB2 0.01 0.19 0.07 -0.04 1.87 2.10 2uwqA7 LYS 36 HB3 -0.00 -0.09 0.02 -0.04 1.79 1.68 2uwqA7 LYS 36 HG2 -0.03 -0.08 0.05 -0.04 1.46 1.36 2uwqA7 LYS 36 HG3 0.00 0.05 -0.16 -0.04 1.46 1.31 2uwqA7 LYS 36 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.65 2uwqA7 LYS 36 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.61 2uwqA7 LYS 36 HE2 -0.00 0.12 -0.04 -0.04 2.99 3.03 2uwqA7 LYS 36 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2uwqA7 GLU 37 H -0.03 0.16 0.12 -0.55 8.60 8.31 2uwqA7 GLU 37 HA 0.02 0.17 0.54 -0.75 4.29 4.27 2uwqA7 GLU 37 HB2 -0.02 -0.05 -0.30 -0.04 2.09 1.68 2uwqA7 GLU 37 HB3 -0.01 0.04 -0.24 -0.04 1.99 1.74 2uwqA7 GLU 37 HG2 0.05 -0.01 0.04 -0.04 2.34 2.38 2uwqA7 GLU 37 HG3 0.08 0.19 0.07 -0.04 2.34 2.63 2uwqA7 PRO 38 HA -0.00 -0.00 0.36 -0.51 4.44 4.29 2uwqA7 PRO 38 HB2 0.00 0.04 0.20 -0.04 2.28 2.48 2uwqA7 PRO 38 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2uwqA7 PRO 38 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2uwqA7 PRO 38 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2uwqA7 PRO 38 HD2 0.02 0.12 0.14 -0.04 3.68 3.91 2uwqA7 PRO 38 HD3 0.02 0.16 0.15 -0.04 3.65 3.94 2uwqA7 GLY 39 H -0.01 0.10 0.37 -0.55 8.43 8.34 2uwqA7 GLY 39 HA2 -0.02 0.16 0.79 -0.51 4.01 4.44 2uwqA7 GLY 39 HA3 -0.02 -0.02 0.32 -0.51 4.01 3.79 2uwqA7 GLU 40 H -0.03 0.08 0.20 -0.55 8.60 8.30 2uwqA7 GLU 40 HA -0.11 0.13 0.66 -0.75 4.29 4.22 2uwqA7 GLU 40 HB2 -0.08 -0.03 0.15 -0.04 2.09 2.09 2uwqA7 GLU 40 HB3 -0.05 -0.04 0.14 -0.04 1.99 2.00 2uwqA7 GLU 40 HG2 -0.08 -0.02 -0.13 -0.04 2.34 2.08 2uwqA7 GLU 40 HG3 -0.14 0.06 -0.22 -0.04 2.34 2.00 2uwqA7 SER 41 H -0.06 0.27 0.13 -0.55 8.46 8.25 2uwqA7 SER 41 HA -0.02 0.10 0.94 -0.75 4.49 4.76 2uwqA7 SER 41 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 2uwqA7 SER 41 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.88 2uwqA7 ASP 42 H -0.00 0.11 0.07 -0.55 8.40 8.03 2uwqA7 ASP 42 HA 0.02 -0.05 0.43 -0.75 4.63 4.27 2uwqA7 ASP 42 HB2 0.01 -0.07 -0.25 -0.04 2.71 2.36 2uwqA7 ASP 42 HB3 0.02 0.08 0.23 -0.04 2.70 2.99 2uwqA7 CYS 43 H 0.04 0.14 0.16 -0.55 8.50 8.30 2uwqA7 CYS 43 HA 0.07 0.16 0.76 -0.75 4.58 4.82 2uwqA7 CYS 43 HB2 0.01 -0.12 -0.14 -0.04 2.97 2.69 2uwqA7 CYS 43 HB3 0.05 0.10 -0.02 -0.04 2.97 3.06 2uwqA7 HIS 44 H 0.06 0.38 0.29 -0.55 8.41 8.60 2uwqA7 HIS 44 HA 0.06 0.08 1.05 -0.75 4.63 5.06 2uwqA7 HIS 44 HB2 0.05 -0.00 0.14 -0.04 3.26 3.41 2uwqA7 HIS 44 HB3 0.05 -0.01 -0.02 -0.04 3.20 3.18 2uwqA7 HIS 44 HD2 0.05 0.00 -0.08 -0.04 6.97 6.89 2uwqA7 HIS 44 HE1 0.07 -0.09 -0.17 -0.04 7.75 7.52 2uwqA7 LEU 45 H 0.26 0.32 0.26 -0.55 8.37 8.66 2uwqA7 LEU 45 HA 0.03 0.25 1.09 -0.75 4.35 4.97 2uwqA7 LEU 45 HB2 0.11 -0.05 -0.04 -0.04 1.64 1.62 2uwqA7 LEU 45 HB3 0.17 -0.01 -0.00 -0.04 1.64 1.75 2uwqA7 LEU 45 HG 0.33 0.09 -0.23 -0.04 1.64 1.79 2uwqA7 LEU 45 HD13 0.20 -0.06 0.03 -0.04 0.93 1.06 2uwqA7 LEU 45 HD23 0.16 -0.03 -0.09 -0.04 0.89 0.89 2uwqA7 ALA 46 H 0.26 0.70 0.46 -0.55 8.40 9.28 2uwqA7 ALA 46 HA 0.34 0.07 1.14 -0.75 4.34 5.14 2uwqA7 ALA 46 HB3 0.20 0.01 0.00 -0.04 1.41 1.58 2uwqA7 GLU 47 H 0.24 0.79 0.36 -0.55 8.60 9.45 2uwqA7 GLU 47 HA 0.13 0.39 1.11 -0.75 4.29 5.16 2uwqA7 GLU 47 HB2 0.25 0.01 -0.02 -0.04 2.09 2.29 2uwqA7 GLU 47 HB3 0.16 -0.03 -0.06 -0.04 1.99 2.01 2uwqA7 GLU 47 HG2 0.11 0.04 -0.09 -0.04 2.34 2.36 2uwqA7 GLU 47 HG3 -0.03 -0.06 0.06 -0.04 2.34 2.26 2uwqA7 VAL 48 H 0.60 0.57 0.27 -0.55 8.24 9.13 2uwqA7 VAL 48 HA 0.25 0.43 1.05 -0.75 4.13 5.10 2uwqA7 VAL 48 HB 0.17 -0.01 0.00 -0.04 2.12 2.25 2uwqA7 VAL 48 HG13 -0.04 -0.01 -0.33 -0.04 0.97 0.54 2uwqA7 VAL 48 HG23 -0.55 -0.02 -0.31 -0.04 0.95 0.03 2uwqA7 TRP 49 H 0.30 0.71 0.12 -0.55 7.97 8.55 2uwqA7 TRP 49 HA -0.00 0.16 0.85 -0.75 4.62 4.87 2uwqA7 TRP 49 HB2 -0.13 0.34 -0.16 -0.04 3.23 3.23 2uwqA7 TRP 49 HB3 0.03 -0.07 -0.22 -0.04 3.23 2.93 2uwqA7 TRP 49 HD1 -0.04 0.05 -0.19 -0.04 7.22 6.99 2uwqA7 TRP 49 HE1 0.02 -0.07 -0.09 -0.04 10.20 10.02 2uwqA7 TRP 49 HE3 0.46 0.07 0.03 -0.04 7.59 8.10 2uwqA7 TRP 49 HZ2 0.07 -0.08 -0.03 -0.04 7.44 7.36 2uwqA7 TRP 49 HZ3 0.07 0.03 0.00 -0.04 7.13 7.19 2uwqA7 TRP 49 HH2 0.08 0.15 0.11 -0.04 7.19 7.49 2uwqA7 CYS 50 H -0.01 0.27 0.13 -0.55 8.50 8.35 2uwqA7 CYS 50 HA -0.14 0.05 0.33 -0.75 4.58 4.07 2uwqA7 CYS 50 HB2 -0.43 -0.00 -0.17 -0.04 2.97 2.33 2uwqA7 CYS 50 HB3 -0.71 0.09 0.19 -0.04 2.97 2.51 2uwqA7 GLY 51 H -0.14 0.05 -0.40 -0.55 8.43 7.40 2uwqA7 GLY 51 HA2 -0.16 0.17 0.57 -0.51 4.01 4.08 2uwqA7 GLY 51 HA3 -0.11 -0.01 0.22 -0.51 4.01 3.60 2uwqA7 SER 52 H -0.45 0.62 -0.61 -0.55 8.46 7.48 2uwqA7 SER 52 HA -0.18 0.11 0.69 -0.75 4.49 4.35 2uwqA7 SER 52 HB2 -0.42 -0.09 0.21 -0.04 3.95 3.61 2uwqA7 SER 52 HB3 -0.35 0.00 0.07 -0.04 3.93 3.61 2uwqA7 GLU 53 H -0.05 0.29 0.19 -0.55 8.60 8.48 2uwqA7 GLU 53 HA 0.07 0.21 1.00 -0.75 4.29 4.81 2uwqA7 GLU 53 HB2 -0.06 -0.01 -0.06 -0.04 2.09 1.93 2uwqA7 GLU 53 HB3 -0.07 -0.06 -0.06 -0.04 1.99 1.76 2uwqA7 GLU 53 HG2 -0.06 0.08 0.08 -0.04 2.34 2.40 2uwqA7 GLU 53 HG3 -0.03 0.01 0.14 -0.04 2.34 2.42 2uwqA7 ARG 54 H 0.09 0.66 0.36 -0.55 8.46 9.01 2uwqA7 ARG 54 HA 0.01 0.14 0.74 -0.75 4.34 4.47 2uwqA7 ARG 54 HB2 0.00 0.04 -0.11 -0.04 1.90 1.79 2uwqA7 ARG 54 HB3 -0.04 0.01 -0.07 -0.04 1.80 1.66 2uwqA7 ARG 54 HG2 -0.00 0.01 0.16 -0.04 1.67 1.79 2uwqA7 ARG 54 HG3 0.02 0.00 -0.14 -0.04 1.67 1.51 2uwqA7 ARG 54 HD2 -0.07 -0.02 -0.05 -0.04 3.22 3.04 2uwqA7 ARG 54 HD3 -0.03 -0.01 0.03 -0.04 3.22 3.17 2uwqA7 PRO 55 HA 0.13 0.05 0.64 -0.51 4.44 4.74 2uwqA7 PRO 55 HB2 -0.22 0.02 -0.03 -0.04 2.28 2.01 2uwqA7 PRO 55 HB3 -0.15 0.02 0.06 -0.04 2.02 1.91 2uwqA7 PRO 55 HG2 -0.05 0.02 0.15 -0.04 2.03 2.10 2uwqA7 PRO 55 HG3 -0.06 0.04 0.08 -0.04 2.03 2.05 2uwqA7 PRO 55 HD2 -0.02 0.12 0.23 -0.04 3.68 3.97 2uwqA7 PRO 55 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 2uwqA7 VAL 56 H 0.28 0.54 0.50 -0.55 8.24 9.00 2uwqA7 VAL 56 HA 0.08 0.11 0.95 -0.75 4.13 4.52 2uwqA7 VAL 56 HB 0.18 -0.01 -0.04 -0.04 2.12 2.21 2uwqA7 VAL 56 HG13 0.27 -0.05 -0.44 -0.04 0.97 0.71 2uwqA7 VAL 56 HG23 0.22 -0.01 -0.26 -0.04 0.95 0.86 2uwqA7 ALA 57 H 0.06 0.17 0.15 -0.55 8.40 8.24 2uwqA7 ALA 57 HA 0.08 0.12 0.60 -0.75 4.34 4.39 2uwqA7 ALA 57 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 2uwqA7 ASP 58 H 0.08 0.23 0.24 -0.55 8.40 8.41 2uwqA7 ASP 58 HA 0.07 0.05 0.40 -0.75 4.63 4.38 2uwqA7 ASP 58 HB2 0.04 -0.00 0.06 -0.04 2.71 2.77 2uwqA7 ASP 58 HB3 0.04 0.07 0.16 -0.04 2.70 2.93 2uwqA7 ASN 59 H 0.04 -0.02 -0.67 -0.55 8.53 7.34 2uwqA7 ASN 59 HA 0.02 0.23 0.64 -0.75 4.76 4.90 2uwqA7 ASN 59 HB2 0.02 -0.06 -0.00 -0.04 2.88 2.81 2uwqA7 ASN 59 HB3 0.02 0.02 0.07 -0.04 2.79 2.86 2uwqA7 ASN 59 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 2uwqA7 ASN 59 HD22 0.01 0.01 0.00 -0.04 7.74 7.73 2uwqA7 GLU 60 H 0.04 0.37 -0.50 -0.55 8.60 7.97 2uwqA7 GLU 60 HA 0.03 0.13 0.71 -0.75 4.29 4.41 2uwqA7 GLU 60 HB2 0.07 0.04 0.04 -0.04 2.09 2.20 2uwqA7 GLU 60 HB3 0.06 0.03 -0.10 -0.04 1.99 1.94 2uwqA7 GLU 60 HG2 0.04 -0.00 -0.16 -0.04 2.34 2.17 2uwqA7 GLU 60 HG3 0.06 0.03 0.11 -0.04 2.34 2.49 2uwqA7 ARG 61 H 0.04 0.17 0.08 -0.55 8.46 8.19 2uwqA7 ARG 61 HA 0.00 0.26 0.47 -0.75 4.34 4.33 2uwqA7 ARG 61 HB2 0.07 0.05 0.07 -0.04 1.90 2.05 2uwqA7 ARG 61 HB3 0.13 -0.16 -0.10 -0.04 1.80 1.62 2uwqA7 ARG 61 HG2 0.09 -0.18 -0.24 -0.04 1.67 1.30 2uwqA7 ARG 61 HG3 0.04 0.21 -0.31 -0.04 1.67 1.56 2uwqA7 ARG 61 HD2 0.03 0.01 -0.18 -0.04 3.22 3.04 2uwqA7 ARG 61 HD3 0.04 0.01 -0.12 -0.04 3.22 3.12 2uwqA7 MET 62 H -0.09 0.33 0.15 -0.55 8.47 8.31 2uwqA7 MET 62 HA -0.29 0.06 0.28 -0.75 4.52 3.82 2uwqA7 MET 62 HB2 -0.32 -0.01 0.08 -0.04 2.15 1.86 2uwqA7 MET 62 HB3 -0.70 -0.06 0.04 -0.04 2.03 1.27 2uwqA7 MET 62 HG2 -0.45 0.02 -0.25 -0.04 2.63 1.91 2uwqA7 MET 62 HG3 -0.42 -0.08 -0.24 -0.04 2.56 1.78 2uwqA7 MET 62 HE3 -0.30 0.06 -0.11 -0.04 2.10 1.72 2uwqA7 PHE 63 H -0.54 0.16 -0.11 -0.55 8.34 7.30 2uwqA7 PHE 63 HA -0.00 0.11 0.33 -0.75 4.62 4.31 2uwqA7 PHE 63 HB2 -0.02 0.02 -0.09 -0.04 3.15 3.02 2uwqA7 PHE 63 HB3 -0.03 0.10 0.01 -0.04 3.06 3.10 2uwqA7 PHE 63 HD2 -0.05 -0.03 -0.04 -0.04 7.28 7.12 2uwqA7 PHE 63 HE2 -0.07 -0.05 -0.03 -0.04 7.38 7.18 2uwqA7 PHE 63 HZ -0.05 -0.17 0.21 -0.04 7.32 7.27 2uwqA7 ASP 64 H 0.16 -0.04 -0.66 -0.55 8.40 7.31 2uwqA7 ASP 64 HA 0.09 0.06 0.30 -0.75 4.63 4.33 2uwqA7 ASP 64 HB2 0.07 -0.06 0.15 -0.04 2.71 2.83 2uwqA7 ASP 64 HB3 0.06 0.00 -0.02 -0.04 2.70 2.70 2uwqA7 VAL 65 H 0.10 0.73 -0.27 -0.55 8.24 8.25 2uwqA7 VAL 65 HA 0.10 0.07 0.55 -0.75 4.13 4.09 2uwqA7 VAL 65 HB 0.44 0.09 -0.03 -0.04 2.12 2.57 2uwqA7 VAL 65 HG13 0.34 -0.01 -0.06 -0.04 0.97 1.20 2uwqA7 VAL 65 HG23 0.10 -0.04 -0.18 -0.04 0.95 0.79 2uwqA7 LEU 66 H 0.20 0.27 -0.20 -0.55 8.37 8.10 2uwqA7 LEU 66 HA 0.39 0.05 0.50 -0.75 4.35 4.54 2uwqA7 LEU 66 HB2 0.09 -0.03 0.12 -0.04 1.64 1.78 2uwqA7 LEU 66 HB3 0.08 0.00 0.04 -0.04 1.64 1.72 2uwqA7 LEU 66 HG -0.18 0.02 0.26 -0.04 1.64 1.70 2uwqA7 LEU 66 HD13 0.13 -0.02 -0.01 -0.04 0.93 0.99 2uwqA7 LEU 66 HD23 -0.06 -0.03 -0.08 -0.04 0.89 0.68 2uwqA7 GLN 67 H 0.13 0.28 -0.58 -0.55 8.47 7.75 2uwqA7 GLN 67 HA 0.05 0.15 0.64 -0.75 4.36 4.44 2uwqA7 GLN 67 HB2 0.06 0.12 0.06 -0.04 2.15 2.35 2uwqA7 GLN 67 HB3 0.03 -0.03 0.00 -0.04 2.02 1.97 2uwqA7 GLN 67 HG2 0.06 0.00 -0.12 -0.04 2.40 2.30 2uwqA7 GLN 67 HG3 0.06 -0.08 -0.13 -0.04 2.39 2.19 2uwqA7 GLN 67 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.83 2uwqA7 GLN 67 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 2uwqA7 ARG 68 H 0.03 0.24 -0.30 -0.55 8.46 7.88 2uwqA7 ARG 68 HA -0.04 0.12 0.59 -0.75 4.34 4.26 2uwqA7 ARG 68 HB2 -0.12 -0.02 0.04 -0.04 1.90 1.75 2uwqA7 ARG 68 HB3 -0.07 -0.00 0.07 -0.04 1.80 1.76 2uwqA7 ARG 68 HG2 -0.23 0.07 0.17 -0.04 1.67 1.63 2uwqA7 ARG 68 HG3 -0.71 -0.02 -0.02 -0.04 1.67 0.88 2uwqA7 ARG 68 HD2 -0.19 -0.03 -0.06 -0.04 3.22 2.90 2uwqA7 ARG 68 HD3 -0.26 -0.05 -0.04 -0.04 3.22 2.83 2uwqA7 PHE 69 H -0.02 0.14 -0.23 -0.55 8.34 7.68 2uwqA7 PHE 69 HA -0.37 0.05 0.33 -0.75 4.62 3.87 2uwqA7 PHE 69 HB2 -0.67 0.09 -0.05 -0.04 3.15 2.48 2uwqA7 PHE 69 HB3 -2.20 -0.03 -0.06 -0.04 3.06 0.73 2uwqA7 PHE 69 HD2 -0.28 -0.03 0.06 -0.04 7.28 6.98 2uwqA7 PHE 69 HE2 0.06 -0.09 -0.39 -0.04 7.38 6.92 2uwqA7 PHE 69 HZ -0.42 -0.06 -0.11 -0.04 7.32 6.69 2uwqA7 GLY 70 H -0.06 0.24 -0.40 -0.55 8.43 7.66 2uwqA7 GLY 70 HA2 0.04 0.09 0.81 -0.51 4.01 4.44 2uwqA7 GLY 70 HA3 0.01 0.10 0.11 -0.51 4.01 3.72 2uwqA7 SER 71 H 0.05 0.17 0.08 -0.55 8.46 8.21 2uwqA7 SER 71 HA -0.01 0.15 0.51 -0.75 4.49 4.40 2uwqA7 SER 71 HB2 0.06 -0.01 0.07 -0.04 3.95 4.02 2uwqA7 SER 71 HB3 0.02 0.01 0.05 -0.04 3.93 3.96 2uwqA7 GLN 72 H -0.03 0.09 -0.25 -0.55 8.47 7.73 2uwqA7 GLN 72 HA -0.06 0.10 0.62 -0.75 4.36 4.26 2uwqA7 GLN 72 HB2 -0.12 0.05 0.05 -0.04 2.15 2.09 2uwqA7 GLN 72 HB3 0.03 -0.00 -0.05 -0.04 2.02 1.95 2uwqA7 GLN 72 HG2 0.26 0.04 -0.04 -0.04 2.40 2.62 2uwqA7 GLN 72 HG3 0.10 0.01 -0.13 -0.04 2.39 2.33 2uwqA7 GLN 72 HE21 0.15 0.02 -0.03 -0.04 6.97 7.07 2uwqA7 GLN 72 HE22 0.22 0.04 0.00 -0.04 7.69 7.91 2uwqA7 ARG 73 H -0.12 0.33 0.09 -0.55 8.46 8.20 2uwqA7 ARG 73 HA -0.32 0.21 0.64 -0.75 4.34 4.12 2uwqA7 ARG 73 HB2 -0.07 -0.04 0.07 -0.04 1.90 1.82 2uwqA7 ARG 73 HB3 -0.07 0.16 0.04 -0.04 1.80 1.89 2uwqA7 ARG 73 HG2 -0.07 -0.06 0.15 -0.04 1.67 1.65 2uwqA7 ARG 73 HG3 -0.08 -0.02 -0.10 -0.04 1.67 1.43 2uwqA7 ARG 73 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.17 2uwqA7 ARG 73 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2uwqA7 ASN 74 H -0.12 0.10 -0.01 -0.55 8.53 7.95 2uwqA7 ASN 74 HA -0.10 0.21 0.75 -0.75 4.76 4.88 2uwqA7 ASN 74 HB2 -0.05 -0.02 0.13 -0.04 2.88 2.91 2uwqA7 ASN 74 HB3 -0.02 0.03 0.23 -0.04 2.79 2.99 2uwqA7 ASN 74 HD21 0.02 0.00 0.05 -0.04 7.03 7.06 2uwqA7 ASN 74 HD22 -0.14 -0.01 0.02 -0.04 7.74 7.57 2uwqA7 GLU 75 H -0.30 0.20 -0.81 -0.55 8.60 7.14 2uwqA7 GLU 75 HA 0.01 0.21 0.81 -0.75 4.29 4.57 2uwqA7 GLU 75 HB2 0.02 -0.10 -0.22 -0.04 2.09 1.74 2uwqA7 GLU 75 HB3 0.08 0.09 -0.15 -0.04 1.99 1.97 2uwqA7 GLU 75 HG2 0.43 -0.02 -0.02 -0.04 2.34 2.69 2uwqA7 GLU 75 HG3 0.22 -0.01 0.15 -0.04 2.34 2.66 2uwqA7 VAL 76 H -0.40 0.06 -0.06 -0.55 8.24 7.29 2uwqA7 VAL 76 HA -0.00 0.14 0.65 -0.75 4.13 4.16 2uwqA7 VAL 76 HB -1.24 0.02 -0.08 -0.04 2.12 0.77 2uwqA7 VAL 76 HG13 -1.69 0.02 0.03 -0.04 0.97 -0.71 2uwqA7 VAL 76 HG23 -1.02 -0.01 -0.32 -0.04 0.95 -0.44 2uwqA7 ARG 77 H -0.17 0.29 0.19 -0.55 8.46 8.22 2uwqA7 ARG 77 HA -0.33 0.16 0.92 -0.75 4.34 4.33 2uwqA7 ARG 77 HB2 0.11 0.08 0.15 -0.04 1.90 2.20 2uwqA7 ARG 77 HB3 -0.75 0.01 -0.03 -0.04 1.80 0.98 2uwqA7 ARG 77 HG2 -0.11 -0.01 -0.06 -0.04 1.67 1.45 2uwqA7 ARG 77 HG3 -0.08 0.07 -0.43 -0.04 1.67 1.19 2uwqA7 ARG 77 HD2 0.06 0.00 -0.04 -0.04 3.22 3.20 2uwqA7 ARG 77 HD3 0.07 -0.04 -0.07 -0.04 3.22 3.14 2uwqA7 PHE 78 H -0.34 0.49 0.30 -0.55 8.34 8.23 2uwqA7 PHE 78 HA -0.58 0.47 1.20 -0.75 4.62 4.95 2uwqA7 PHE 78 HB2 -0.15 0.18 -0.19 -0.04 3.15 2.95 2uwqA7 PHE 78 HB3 -0.10 -0.08 0.00 -0.04 3.06 2.84 2uwqA7 PHE 78 HD2 -0.05 0.03 -0.07 -0.04 7.28 7.15 2uwqA7 PHE 78 HE2 0.01 0.02 -0.11 -0.04 7.38 7.26 2uwqA7 PHE 78 HZ 0.06 0.03 -0.17 -0.04 7.32 7.20 2uwqA7 PHE 79 H 0.11 0.50 0.39 -0.55 8.34 8.79 2uwqA7 PHE 79 HA 0.18 -0.04 1.02 -0.75 4.62 5.02 2uwqA7 PHE 79 HB2 -0.00 0.00 -0.09 -0.04 3.15 3.02 2uwqA7 PHE 79 HB3 0.05 0.06 0.08 -0.04 3.06 3.21 2uwqA7 PHE 79 HD2 -0.29 -0.05 -0.08 -0.04 7.28 6.82 2uwqA7 PHE 79 HE2 -0.26 -0.10 -0.26 -0.04 7.38 6.71 2uwqA7 PHE 79 HZ -0.14 0.03 0.15 -0.04 7.32 7.32 2uwqA7 LEU 80 H 0.19 0.57 0.32 -0.55 8.37 8.90 2uwqA7 LEU 80 HA 0.07 0.07 0.86 -0.75 4.35 4.59 2uwqA7 LEU 80 HB2 0.10 0.05 0.24 -0.04 1.64 1.98 2uwqA7 LEU 80 HB3 0.11 0.01 0.14 -0.04 1.64 1.86 2uwqA7 LEU 80 HG 0.09 0.25 -0.06 -0.04 1.64 1.88 2uwqA7 LEU 80 HD13 0.11 -0.02 -0.17 -0.04 0.93 0.81 2uwqA7 LEU 80 HD23 0.06 0.01 -0.30 -0.04 0.89 0.62 2uwqA7 ARG 81 H -0.09 0.56 0.37 -0.55 8.46 8.73 2uwqA7 ARG 81 HA -0.07 0.14 0.94 -0.75 4.34 4.60 2uwqA7 ARG 81 HB2 -0.58 0.08 0.05 -0.04 1.90 1.41 2uwqA7 ARG 81 HB3 -0.07 -0.01 -0.11 -0.04 1.80 1.57 2uwqA7 ARG 81 HG2 -0.06 -0.02 -0.42 -0.04 1.67 1.13 2uwqA7 ARG 81 HG3 -0.10 -0.03 -0.14 -0.04 1.67 1.36 2uwqA7 ARG 81 HD2 -0.04 -0.02 -0.10 -0.04 3.22 3.02 2uwqA7 ARG 81 HD3 -0.02 0.01 -0.06 -0.04 3.22 3.11 2uwqA7 HIS 82 H -0.01 0.16 0.10 -0.55 8.41 8.12 2uwqA7 HIS 82 HA 0.01 0.14 0.80 -0.75 4.63 4.83 2uwqA7 HIS 82 HB2 0.01 -0.03 0.21 -0.04 3.26 3.42 2uwqA7 HIS 82 HB3 0.02 0.05 0.06 -0.04 3.20 3.28 2uwqA7 HIS 82 HD2 0.00 -0.03 -0.54 -0.04 6.97 6.37 2uwqA7 HIS 82 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.64 2uwqA7 GLU 83 H 0.11 0.34 0.17 -0.55 8.60 8.67 2uwqA7 GLU 83 HA 0.08 0.16 0.42 -0.75 4.29 4.20 2uwqA7 GLU 83 HB2 0.13 -0.02 -0.47 -0.04 2.09 1.68 2uwqA7 GLU 83 HB3 0.16 -0.03 -0.04 -0.04 1.99 2.04 2uwqA7 GLU 83 HG2 0.07 0.05 0.09 -0.04 2.34 2.50 2uwqA7 GLU 83 HG3 0.08 -0.00 -0.03 -0.04 2.34 2.34