============================================================================= 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 -1.544 -7.565 -7.552 -99.200 -91.000 TYR 12 0.840 4.007 -7.556 4.270 -99.200 -91.000 HIS 19 0.900 -2.382 -11.081 8.452 -99.200 -91.000 PHE 20 1.000 1.257 -11.710 1.802 -99.200 -91.000 HIS 47 0.900 2.713 5.942 7.980 -99.200 -91.000 TRP 52 1.040 12.005 -0.408 -4.421 -99.200 -91.000 TRP6 52 1.020 12.006 1.932 -4.564 -99.200 -91.000 PHE 66 1.000 -2.827 2.274 -10.968 -99.200 -91.000 PHE 72 1.000 6.736 2.349 -3.770 -99.200 -91.000 PHE 81 1.000 1.604 -0.170 -1.296 -99.200 -91.000 PHE 82 1.000 5.905 -2.079 4.225 -99.200 -91.000 HIS 85 0.900 -1.965 -0.620 13.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uwqA4 GLY -2 HA2 -0.00 -0.00 0.21 -0.51 4.01 3.71 2uwqA4 GLY -2 HA3 -0.01 -0.01 0.16 -0.51 4.01 3.64 2uwqA4 GLY -1 H -0.01 0.16 0.08 -0.55 8.43 8.11 2uwqA4 GLY -1 HA2 -0.01 0.00 0.33 -0.51 4.01 3.83 2uwqA4 GLY -1 HA3 -0.01 0.16 0.68 -0.51 4.01 4.33 2uwqA4 SER 0 H -0.01 0.18 0.11 -0.55 8.46 8.20 2uwqA4 SER 0 HA -0.01 0.17 0.59 -0.75 4.49 4.48 2uwqA4 SER 0 HB2 -0.01 0.01 -0.08 -0.04 3.95 3.83 2uwqA4 SER 0 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.96 2uwqA4 MET 1 H -0.01 0.19 0.08 -0.55 8.47 8.18 2uwqA4 MET 1 HA -0.04 0.19 0.95 -0.75 4.52 4.87 2uwqA4 MET 1 HB2 -0.03 -0.02 0.11 -0.04 2.15 2.16 2uwqA4 MET 1 HB3 -0.03 0.00 0.10 -0.04 2.03 2.06 2uwqA4 MET 1 HG2 -0.08 -0.02 -0.02 -0.04 2.63 2.47 2uwqA4 MET 1 HG3 -0.06 0.09 -0.03 -0.04 2.56 2.51 2uwqA4 MET 1 HE3 -0.03 -0.01 0.00 -0.04 2.10 2.03 2uwqA4 MET 2 H -0.02 0.24 0.03 -0.55 8.47 8.17 2uwqA4 MET 2 HA 0.03 0.21 0.98 -0.75 4.52 4.98 2uwqA4 MET 2 HB2 0.03 -0.00 0.13 -0.04 2.15 2.26 2uwqA4 MET 2 HB3 0.04 0.07 0.04 -0.04 2.03 2.14 2uwqA4 MET 2 HG2 0.00 -0.15 -0.50 -0.04 2.63 1.95 2uwqA4 MET 2 HG3 0.01 0.01 -0.09 -0.04 2.56 2.45 2uwqA4 MET 2 HE3 0.01 0.02 0.01 -0.04 2.10 2.10 2uwqA4 PRO 3 HA 0.41 0.03 0.42 -0.51 4.44 4.78 2uwqA4 PRO 3 HB2 0.25 0.14 0.03 -0.04 2.28 2.66 2uwqA4 PRO 3 HB3 0.31 -0.06 0.09 -0.04 2.02 2.33 2uwqA4 PRO 3 HG2 0.09 0.04 -0.06 -0.04 2.03 2.06 2uwqA4 PRO 3 HG3 0.09 0.01 0.00 -0.04 2.03 2.09 2uwqA4 PRO 3 HD2 0.06 0.10 0.22 -0.04 3.68 4.01 2uwqA4 PRO 3 HD3 0.05 0.18 0.09 -0.04 3.65 3.93 2uwqA4 MET 4 H 0.21 0.19 0.23 -0.55 8.47 8.56 2uwqA4 MET 4 HA 0.19 0.22 0.78 -0.75 4.52 4.96 2uwqA4 MET 4 HB2 -0.16 -0.07 0.01 -0.04 2.15 1.89 2uwqA4 MET 4 HB3 -0.11 -0.03 0.17 -0.04 2.03 2.02 2uwqA4 MET 4 HG2 0.07 0.03 -0.02 -0.04 2.63 2.67 2uwqA4 MET 4 HG3 0.26 0.09 -0.65 -0.04 2.56 2.22 2uwqA4 MET 4 HE3 0.14 0.03 -0.01 -0.04 2.10 2.22 2uwqA4 PHE 5 H -0.15 0.27 0.19 -0.55 8.34 8.09 2uwqA4 PHE 5 HA -0.23 0.12 1.02 -0.75 4.62 4.77 2uwqA4 PHE 5 HB2 -0.14 -0.03 -0.51 -0.04 3.15 2.43 2uwqA4 PHE 5 HB3 -0.10 -0.03 -0.31 -0.04 3.06 2.58 2uwqA4 PHE 5 HD2 -0.09 -0.08 -0.19 -0.04 7.28 6.88 2uwqA4 PHE 5 HE2 -0.07 0.02 -0.07 -0.04 7.38 7.23 2uwqA4 PHE 5 HZ -0.06 0.03 -0.05 -0.04 7.32 7.20 2uwqA4 LEU 6 H -0.22 0.48 0.32 -0.55 8.37 8.41 2uwqA4 LEU 6 HA -0.65 0.26 0.96 -0.75 4.35 4.17 2uwqA4 LEU 6 HB2 -2.29 0.07 -0.08 -0.04 1.64 -0.70 2uwqA4 LEU 6 HB3 -1.01 0.03 -0.10 -0.04 1.64 0.52 2uwqA4 LEU 6 HG -0.42 0.02 0.19 -0.04 1.64 1.39 2uwqA4 LEU 6 HD13 -0.48 0.01 -0.20 -0.04 0.93 0.22 2uwqA4 LEU 6 HD23 -0.28 -0.01 -0.05 -0.04 0.89 0.51 2uwqA4 THR 7 H -0.41 0.27 0.12 -0.55 8.28 7.71 2uwqA4 THR 7 HA -0.05 0.05 0.71 -0.75 4.39 4.35 2uwqA4 THR 7 HB -0.15 0.05 0.16 -0.04 4.32 4.34 2uwqA4 THR 7 HG23 -0.23 0.01 -0.19 -0.04 1.22 0.77 2uwqA4 VAL 8 H 0.02 0.65 0.15 -0.55 8.24 8.52 2uwqA4 VAL 8 HA 0.15 0.14 0.67 -0.75 4.13 4.34 2uwqA4 VAL 8 HB 0.07 0.06 0.02 -0.04 2.12 2.23 2uwqA4 VAL 8 HG13 0.13 0.00 -0.15 -0.04 0.97 0.92 2uwqA4 VAL 8 HG23 0.04 -0.03 -0.07 -0.04 0.95 0.84 2uwqA4 TYR 9 H 0.23 0.11 0.15 -0.55 8.29 8.23 2uwqA4 TYR 9 HA 0.08 0.19 1.21 -0.75 4.56 5.29 2uwqA4 TYR 9 HB2 0.17 -0.06 0.30 -0.04 3.06 3.43 2uwqA4 TYR 9 HB3 0.13 -0.01 0.02 -0.04 2.98 3.09 2uwqA4 TYR 9 HD2 0.08 -0.17 -0.32 -0.04 7.15 6.71 2uwqA4 TYR 9 HE2 0.01 0.05 -0.23 -0.04 6.85 6.64 2uwqA4 LEU 10 H -0.22 0.43 0.04 -0.55 8.37 8.07 2uwqA4 LEU 10 HA -0.06 0.14 0.70 -0.75 4.35 4.38 2uwqA4 LEU 10 HB2 -1.26 -0.06 -0.04 -0.04 1.64 0.23 2uwqA4 LEU 10 HB3 -0.27 0.06 -0.05 -0.04 1.64 1.34 2uwqA4 LEU 10 HG -0.21 -0.00 -0.26 -0.04 1.64 1.13 2uwqA4 LEU 10 HD13 -0.61 -0.01 -0.44 -0.04 0.93 -0.16 2uwqA4 LEU 10 HD23 -0.11 0.06 -0.05 -0.04 0.89 0.75 2uwqA4 SER 11 H 0.03 0.24 0.12 -0.55 8.46 8.30 2uwqA4 SER 11 HA -0.04 0.08 0.36 -0.75 4.49 4.13 2uwqA4 SER 11 HB2 0.09 0.02 -0.21 -0.04 3.95 3.82 2uwqA4 SER 11 HB3 0.07 -0.03 0.15 -0.04 3.93 4.07 2uwqA4 ASN 12 H 0.08 0.08 0.19 -0.55 8.53 8.32 2uwqA4 ASN 12 HA 0.05 0.06 0.53 -0.75 4.76 4.65 2uwqA4 ASN 12 HB2 0.06 -0.03 0.15 -0.04 2.88 3.02 2uwqA4 ASN 12 HB3 0.08 -0.04 0.24 -0.04 2.79 3.03 2uwqA4 ASN 12 HD21 0.06 -0.05 0.01 -0.04 7.03 7.01 2uwqA4 ASN 12 HD22 0.05 0.01 -0.04 -0.04 7.74 7.72 2uwqA4 ASN 13 H 0.10 0.36 0.20 -0.55 8.53 8.65 2uwqA4 ASN 13 HA 0.44 0.02 0.35 -0.75 4.76 4.82 2uwqA4 ASN 13 HB2 0.36 -0.00 -0.05 -0.04 2.88 3.14 2uwqA4 ASN 13 HB3 0.31 0.03 0.00 -0.04 2.79 3.09 2uwqA4 ASN 13 HD21 0.05 0.20 0.08 -0.04 7.03 7.32 2uwqA4 ASN 13 HD22 -0.02 -0.05 0.03 -0.04 7.74 7.65 2uwqA4 GLU 14 H 0.44 0.06 0.18 -0.55 8.60 8.73 2uwqA4 GLU 14 HA 0.29 0.07 0.42 -0.75 4.29 4.32 2uwqA4 GLU 14 HB2 0.14 0.22 -0.23 -0.04 2.09 2.17 2uwqA4 GLU 14 HB3 0.13 -0.09 0.01 -0.04 1.99 2.00 2uwqA4 GLU 14 HG2 0.12 -0.02 -0.13 -0.04 2.34 2.27 2uwqA4 GLU 14 HG3 0.11 0.01 0.07 -0.04 2.34 2.49 2uwqA4 GLN 15 H 0.15 0.11 0.26 -0.55 8.47 8.44 2uwqA4 GLN 15 HA 0.21 0.22 0.80 -0.75 4.36 4.83 2uwqA4 GLN 15 HB2 0.05 0.00 0.13 -0.04 2.15 2.29 2uwqA4 GLN 15 HB3 0.10 0.05 -0.07 -0.04 2.02 2.05 2uwqA4 GLN 15 HG2 0.05 0.01 -0.03 -0.04 2.40 2.39 2uwqA4 GLN 15 HG3 0.05 -0.02 0.07 -0.04 2.39 2.46 2uwqA4 GLN 15 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.92 2uwqA4 GLN 15 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.58 2uwqA4 HIS 16 H 0.07 -0.03 0.24 -0.55 8.41 8.15 2uwqA4 HIS 16 HA -0.41 0.20 0.97 -0.75 4.63 4.64 2uwqA4 HIS 16 HB2 -0.10 -0.01 0.09 -0.04 3.26 3.21 2uwqA4 HIS 16 HB3 -0.06 0.13 0.20 -0.04 3.20 3.43 2uwqA4 HIS 16 HD2 -0.29 0.04 0.09 -0.04 6.97 6.76 2uwqA4 HIS 16 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.66 2uwqA4 PHE 17 H -0.72 0.29 0.24 -0.55 8.34 7.60 2uwqA4 PHE 17 HA -0.34 0.05 1.02 -0.75 4.62 4.59 2uwqA4 PHE 17 HB2 -0.21 0.03 -0.12 -0.04 3.15 2.81 2uwqA4 PHE 17 HB3 -1.28 -0.02 -0.25 -0.04 3.06 1.47 2uwqA4 PHE 17 HD2 -0.32 -0.08 -0.43 -0.04 7.28 6.41 2uwqA4 PHE 17 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.28 2uwqA4 PHE 17 HZ -0.01 -0.02 0.00 -0.04 7.32 7.25 2uwqA4 THR 18 H 0.09 0.90 0.19 -0.55 8.28 8.91 2uwqA4 THR 18 HA 0.07 0.14 0.97 -0.75 4.39 4.81 2uwqA4 THR 18 HB -0.04 0.04 -0.20 -0.04 4.32 4.08 2uwqA4 THR 18 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.03 2uwqA4 GLU 19 H 0.13 0.17 0.12 -0.55 8.60 8.48 2uwqA4 GLU 19 HA 0.03 0.27 1.00 -0.75 4.29 4.83 2uwqA4 GLU 19 HB2 0.31 -0.01 -0.15 -0.04 2.09 2.20 2uwqA4 GLU 19 HB3 0.13 -0.03 -0.08 -0.04 1.99 1.98 2uwqA4 GLU 19 HG2 0.16 0.03 -0.06 -0.04 2.34 2.43 2uwqA4 GLU 19 HG3 0.21 0.01 0.04 -0.04 2.34 2.55 2uwqA4 VAL 20 H 0.03 0.45 0.24 -0.55 8.24 8.41 2uwqA4 VAL 20 HA -0.00 0.23 0.72 -0.75 4.13 4.32 2uwqA4 VAL 20 HB -0.02 -0.01 -0.12 -0.04 2.12 1.93 2uwqA4 VAL 20 HG13 -0.00 0.09 -0.20 -0.04 0.97 0.81 2uwqA4 VAL 20 HG23 -0.06 -0.03 -0.02 -0.04 0.95 0.79 2uwqA4 PRO 21 HA 0.08 0.18 0.72 -0.51 4.44 4.91 2uwqA4 PRO 21 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 2uwqA4 PRO 21 HB3 -0.09 0.02 -0.03 -0.04 2.02 1.88 2uwqA4 PRO 21 HG2 -0.03 0.02 0.16 -0.04 2.03 2.14 2uwqA4 PRO 21 HG3 -0.09 0.06 0.05 -0.04 2.03 2.01 2uwqA4 PRO 21 HD2 -0.02 0.09 0.16 -0.04 3.68 3.86 2uwqA4 PRO 21 HD3 -0.05 0.17 0.14 -0.04 3.65 3.86 2uwqA4 VAL 22 H -0.09 0.34 0.41 -0.55 8.24 8.35 2uwqA4 VAL 22 HA 0.00 0.18 1.04 -0.75 4.13 4.60 2uwqA4 VAL 22 HB -0.02 -0.03 0.05 -0.04 2.12 2.07 2uwqA4 VAL 22 HG13 -0.13 0.00 0.02 -0.04 0.97 0.82 2uwqA4 VAL 22 HG23 -0.04 -0.05 -0.01 -0.04 0.95 0.81 2uwqA4 THR 23 H 0.07 0.09 0.25 -0.55 8.28 8.14 2uwqA4 THR 23 HA 0.44 0.22 0.86 -0.75 4.39 5.15 2uwqA4 THR 23 HB 0.12 0.10 0.11 -0.04 4.32 4.62 2uwqA4 THR 23 HG23 0.08 0.02 -0.05 -0.04 1.22 1.22 2uwqA4 PRO 24 HA 0.25 -0.03 0.42 -0.51 4.44 4.57 2uwqA4 PRO 24 HB2 0.06 0.09 0.23 -0.04 2.28 2.61 2uwqA4 PRO 24 HB3 0.13 -0.03 0.10 -0.04 2.02 2.18 2uwqA4 PRO 24 HG2 0.01 0.08 0.08 -0.04 2.03 2.15 2uwqA4 PRO 24 HG3 -0.15 0.08 0.08 -0.04 2.03 2.00 2uwqA4 PRO 24 HD2 0.10 0.13 0.15 -0.04 3.68 4.01 2uwqA4 PRO 24 HD3 0.13 0.13 0.19 -0.04 3.65 4.06 2uwqA4 GLU 25 H 0.10 0.67 0.11 -0.55 8.60 8.94 2uwqA4 GLU 25 HA 0.05 0.19 0.75 -0.75 4.29 4.52 2uwqA4 GLU 25 HB2 0.06 -0.10 -0.15 -0.04 2.09 1.86 2uwqA4 GLU 25 HB3 0.04 0.01 -0.04 -0.04 1.99 1.95 2uwqA4 GLU 25 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 2uwqA4 GLU 25 HG3 0.03 0.12 0.10 -0.04 2.34 2.55 2uwqA4 THR 26 H 0.05 0.08 0.23 -0.55 8.28 8.10 2uwqA4 THR 26 HA 0.03 0.21 0.70 -0.75 4.39 4.58 2uwqA4 THR 26 HB 0.02 -0.09 0.06 -0.04 4.32 4.27 2uwqA4 THR 26 HG23 0.02 0.04 0.03 -0.04 1.22 1.27 2uwqA4 ILE 27 H 0.04 0.24 0.17 -0.55 8.25 8.15 2uwqA4 ILE 27 HA 0.05 0.09 0.83 -0.75 4.18 4.40 2uwqA4 ILE 27 HB 0.06 0.06 -0.92 -0.04 1.89 1.05 2uwqA4 ILE 27 HG12 0.05 0.43 0.16 -0.04 1.49 2.09 2uwqA4 ILE 27 HG13 0.04 0.07 -0.08 -0.04 1.21 1.20 2uwqA4 ILE 27 HG23 0.05 0.04 -0.65 -0.04 0.93 0.34 2uwqA4 ILE 27 HD13 0.04 -0.03 0.16 -0.04 0.88 1.01 2uwqA4 CYS 28 H 0.07 0.26 0.11 -0.55 8.50 8.40 2uwqA4 CYS 28 HA 0.09 -0.08 0.32 -0.75 4.58 4.16 2uwqA4 CYS 28 HB2 0.10 0.09 0.00 -0.04 2.97 3.11 2uwqA4 CYS 28 HB3 0.07 0.26 0.26 -0.04 2.97 3.52 2uwqA4 ARG 29 H 0.04 -0.09 -0.96 -0.55 8.46 6.90 2uwqA4 ARG 29 HA 0.04 0.21 0.65 -0.75 4.34 4.49 2uwqA4 ARG 29 HB2 0.03 -0.15 0.06 -0.04 1.90 1.79 2uwqA4 ARG 29 HB3 0.02 0.06 0.01 -0.04 1.80 1.85 2uwqA4 ARG 29 HG2 0.03 0.43 0.11 -0.04 1.67 2.20 2uwqA4 ARG 29 HG3 0.03 -0.11 0.10 -0.04 1.67 1.64 2uwqA4 ARG 29 HD2 0.03 -0.00 0.07 -0.04 3.22 3.27 2uwqA4 ARG 29 HD3 0.03 0.04 0.04 -0.04 3.22 3.29 2uwqA4 ASP 30 H 0.02 0.00 -0.07 -0.55 8.40 7.81 2uwqA4 ASP 30 HA 0.02 0.18 0.41 -0.75 4.63 4.49 2uwqA4 ASP 30 HB2 0.00 -0.10 0.01 -0.04 2.71 2.58 2uwqA4 ASP 30 HB3 -0.00 0.11 -0.14 -0.04 2.70 2.64 2uwqA4 VAL 31 H 0.04 -0.12 -0.46 -0.55 8.24 7.16 2uwqA4 VAL 31 HA 0.05 0.16 0.29 -0.75 4.13 3.88 2uwqA4 VAL 31 HB 0.10 -0.00 0.03 -0.04 2.12 2.21 2uwqA4 VAL 31 HG13 0.16 0.02 -0.20 -0.04 0.97 0.92 2uwqA4 VAL 31 HG23 0.13 -0.01 -0.04 -0.04 0.95 1.00 2uwqA4 VAL 32 H 0.06 0.35 -0.31 -0.55 8.24 7.79 2uwqA4 VAL 32 HA 0.06 0.13 0.30 -0.75 4.13 3.87 2uwqA4 VAL 32 HB 0.04 0.05 0.13 -0.04 2.12 2.31 2uwqA4 VAL 32 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.83 2uwqA4 VAL 32 HG23 0.07 0.06 0.01 -0.04 0.95 1.05 2uwqA4 ASP 33 H 0.03 0.42 -0.18 -0.55 8.40 8.13 2uwqA4 ASP 33 HA 0.02 0.01 0.32 -0.75 4.63 4.22 2uwqA4 ASP 33 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 2uwqA4 ASP 33 HB3 0.02 -0.07 0.11 -0.04 2.70 2.71 2uwqA4 LEU 34 H 0.02 0.33 -0.47 -0.55 8.37 7.71 2uwqA4 LEU 34 HA 0.01 0.08 0.56 -0.75 4.35 4.24 2uwqA4 LEU 34 HB2 0.02 0.25 0.07 -0.04 1.64 1.94 2uwqA4 LEU 34 HB3 0.01 -0.06 -0.07 -0.04 1.64 1.47 2uwqA4 LEU 34 HG 0.01 -0.09 -0.05 -0.04 1.64 1.47 2uwqA4 LEU 34 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.76 2uwqA4 LEU 34 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2uwqA4 CYS 35 H 0.03 0.33 -0.33 -0.55 8.50 7.99 2uwqA4 CYS 35 HA -0.00 0.11 0.76 -0.75 4.58 4.70 2uwqA4 CYS 35 HB2 0.06 0.18 0.13 -0.04 2.97 3.31 2uwqA4 CYS 35 HB3 0.06 -0.05 0.23 -0.04 2.97 3.16 2uwqA4 LYS 36 H 0.03 0.14 -0.77 -0.55 8.42 7.27 2uwqA4 LYS 36 HA 0.05 0.09 0.65 -0.75 4.32 4.35 2uwqA4 LYS 36 HB2 0.02 0.22 0.04 -0.04 1.87 2.11 2uwqA4 LYS 36 HB3 0.01 -0.05 0.01 -0.04 1.79 1.72 2uwqA4 LYS 36 HG2 -0.02 -0.10 0.06 -0.04 1.46 1.36 2uwqA4 LYS 36 HG3 0.02 0.00 -0.15 -0.04 1.46 1.29 2uwqA4 LYS 36 HD2 -0.00 -0.01 0.06 -0.04 1.69 1.69 2uwqA4 LYS 36 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2uwqA4 LYS 36 HE2 0.01 0.12 -0.05 -0.04 2.99 3.03 2uwqA4 LYS 36 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 2uwqA4 GLU 37 H -0.04 0.16 0.12 -0.55 8.60 8.30 2uwqA4 GLU 37 HA 0.01 0.17 0.59 -0.75 4.29 4.31 2uwqA4 GLU 37 HB2 -0.13 -0.05 -0.25 -0.04 2.09 1.63 2uwqA4 GLU 37 HB3 -0.06 0.07 -0.15 -0.04 1.99 1.80 2uwqA4 GLU 37 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 2uwqA4 GLU 37 HG3 0.05 0.07 0.13 -0.04 2.34 2.54 2uwqA4 PRO 38 HA -0.01 -0.01 0.37 -0.51 4.44 4.28 2uwqA4 PRO 38 HB2 -0.01 0.05 0.16 -0.04 2.28 2.44 2uwqA4 PRO 38 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2uwqA4 PRO 38 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 2uwqA4 PRO 38 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 2uwqA4 PRO 38 HD2 0.00 0.12 0.14 -0.04 3.68 3.90 2uwqA4 PRO 38 HD3 0.01 0.15 0.17 -0.04 3.65 3.95 2uwqA4 GLY 39 H -0.01 0.10 0.28 -0.55 8.43 8.24 2uwqA4 GLY 39 HA2 -0.02 0.04 0.44 -0.51 4.01 3.96 2uwqA4 GLY 39 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.84 2uwqA4 GLU 40 H -0.03 0.14 0.09 -0.55 8.60 8.25 2uwqA4 GLU 40 HA -0.09 0.19 0.77 -0.75 4.29 4.41 2uwqA4 GLU 40 HB2 -0.11 0.00 -0.03 -0.04 2.09 1.91 2uwqA4 GLU 40 HB3 -0.07 -0.04 0.02 -0.04 1.99 1.86 2uwqA4 GLU 40 HG2 -0.29 0.01 -0.11 -0.04 2.34 1.90 2uwqA4 GLU 40 HG3 -0.17 0.06 -0.13 -0.04 2.34 2.05 2uwqA4 SER 41 H -0.05 0.29 0.13 -0.55 8.46 8.29 2uwqA4 SER 41 HA -0.01 0.10 0.82 -0.75 4.49 4.65 2uwqA4 SER 41 HB2 -0.01 0.02 -0.22 -0.04 3.95 3.70 2uwqA4 SER 41 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.90 2uwqA4 ASP 42 H 0.01 0.08 0.10 -0.55 8.40 8.04 2uwqA4 ASP 42 HA 0.03 -0.07 0.41 -0.75 4.63 4.25 2uwqA4 ASP 42 HB2 0.02 0.20 -0.04 -0.04 2.71 2.85 2uwqA4 ASP 42 HB3 0.04 0.09 0.10 -0.04 2.70 2.88 2uwqA4 CYS 43 H 0.06 0.13 0.13 -0.55 8.50 8.27 2uwqA4 CYS 43 HA 0.09 0.05 0.73 -0.75 4.58 4.70 2uwqA4 CYS 43 HB2 0.13 0.31 0.11 -0.04 2.97 3.48 2uwqA4 CYS 43 HB3 0.06 0.06 -0.25 -0.04 2.97 2.80 2uwqA4 HIS 44 H 0.04 0.26 0.24 -0.55 8.41 8.40 2uwqA4 HIS 44 HA 0.05 0.08 1.05 -0.75 4.63 5.06 2uwqA4 HIS 44 HB2 0.03 0.01 0.12 -0.04 3.26 3.39 2uwqA4 HIS 44 HB3 0.03 -0.05 -0.04 -0.04 3.20 3.10 2uwqA4 HIS 44 HD2 0.02 -0.02 -0.06 -0.04 6.97 6.87 2uwqA4 HIS 44 HE1 0.00 -0.09 -0.11 -0.04 7.75 7.52 2uwqA4 LEU 45 H 0.20 0.26 0.25 -0.55 8.37 8.53 2uwqA4 LEU 45 HA 0.00 0.25 0.99 -0.75 4.35 4.84 2uwqA4 LEU 45 HB2 0.11 -0.04 -0.02 -0.04 1.64 1.65 2uwqA4 LEU 45 HB3 0.11 -0.01 0.00 -0.04 1.64 1.70 2uwqA4 LEU 45 HG -0.02 0.02 -0.33 -0.04 1.64 1.27 2uwqA4 LEU 45 HD13 0.10 0.11 0.10 -0.04 0.93 1.20 2uwqA4 LEU 45 HD23 0.19 -0.02 -0.09 -0.04 0.89 0.93 2uwqA4 ALA 46 H 0.16 0.64 0.48 -0.55 8.40 9.14 2uwqA4 ALA 46 HA 0.22 0.05 1.16 -0.75 4.34 5.01 2uwqA4 ALA 46 HB3 0.08 0.02 0.02 -0.04 1.41 1.48 2uwqA4 GLU 47 H 0.15 0.70 0.36 -0.55 8.60 9.26 2uwqA4 GLU 47 HA 0.23 0.44 1.11 -0.75 4.29 5.32 2uwqA4 GLU 47 HB2 0.44 0.01 -0.01 -0.04 2.09 2.49 2uwqA4 GLU 47 HB3 -0.03 -0.04 -0.07 -0.04 1.99 1.81 2uwqA4 GLU 47 HG2 0.01 0.29 0.09 -0.04 2.34 2.69 2uwqA4 GLU 47 HG3 -0.04 -0.06 0.10 -0.04 2.34 2.30 2uwqA4 VAL 48 H 0.76 0.52 0.27 -0.55 8.24 9.23 2uwqA4 VAL 48 HA 0.21 0.42 1.11 -0.75 4.13 5.12 2uwqA4 VAL 48 HB 0.24 -0.00 0.03 -0.04 2.12 2.35 2uwqA4 VAL 48 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.63 2uwqA4 VAL 48 HG23 -0.63 -0.03 -0.30 -0.04 0.95 -0.05 2uwqA4 TRP 49 H 0.23 0.75 0.15 -0.55 7.97 8.55 2uwqA4 TRP 49 HA 0.07 0.22 0.90 -0.75 4.62 5.05 2uwqA4 TRP 49 HB2 0.02 0.22 -0.38 -0.04 3.23 3.05 2uwqA4 TRP 49 HB3 0.25 -0.07 -0.19 -0.04 3.23 3.18 2uwqA4 TRP 49 HD1 0.02 0.02 -0.20 -0.04 7.22 7.03 2uwqA4 TRP 49 HE1 0.05 -0.04 -0.04 -0.04 10.20 10.12 2uwqA4 TRP 49 HE3 0.44 0.03 -0.02 -0.04 7.59 8.00 2uwqA4 TRP 49 HZ2 0.07 -0.06 0.07 -0.04 7.44 7.48 2uwqA4 TRP 49 HZ3 -0.02 -0.00 -0.05 -0.04 7.13 7.02 2uwqA4 TRP 49 HH2 0.05 0.03 0.04 -0.04 7.19 7.27 2uwqA4 CYS 50 H 0.09 0.27 0.13 -0.55 8.50 8.45 2uwqA4 CYS 50 HA -0.07 0.04 0.35 -0.75 4.58 4.15 2uwqA4 CYS 50 HB2 -0.49 0.07 -0.22 -0.04 2.97 2.29 2uwqA4 CYS 50 HB3 -0.19 0.02 0.25 -0.04 2.97 3.00 2uwqA4 GLY 51 H -0.11 0.07 -0.26 -0.55 8.43 7.58 2uwqA4 GLY 51 HA2 -0.17 0.16 0.55 -0.51 4.01 4.03 2uwqA4 GLY 51 HA3 -0.12 -0.01 0.25 -0.51 4.01 3.62 2uwqA4 SER 52 H -0.44 0.54 -0.71 -0.55 8.46 7.31 2uwqA4 SER 52 HA -0.26 0.14 0.77 -0.75 4.49 4.39 2uwqA4 SER 52 HB2 -1.60 0.26 0.15 -0.04 3.95 2.73 2uwqA4 SER 52 HB3 -0.44 -0.12 0.18 -0.04 3.93 3.51 2uwqA4 GLU 53 H -0.09 0.31 0.13 -0.55 8.60 8.40 2uwqA4 GLU 53 HA 0.04 0.34 1.18 -0.75 4.29 5.09 2uwqA4 GLU 53 HB2 -0.08 -0.08 -0.10 -0.04 2.09 1.79 2uwqA4 GLU 53 HB3 -0.07 0.02 0.09 -0.04 1.99 1.98 2uwqA4 GLU 53 HG2 -0.09 0.04 -0.12 -0.04 2.34 2.12 2uwqA4 GLU 53 HG3 -0.16 -0.03 -0.11 -0.04 2.34 1.99 2uwqA4 ARG 54 H 0.04 0.76 0.38 -0.55 8.46 9.09 2uwqA4 ARG 54 HA -0.03 0.16 0.77 -0.75 4.34 4.49 2uwqA4 ARG 54 HB2 -0.07 -0.02 -0.04 -0.04 1.90 1.74 2uwqA4 ARG 54 HB3 -0.06 0.04 0.02 -0.04 1.80 1.75 2uwqA4 ARG 54 HG2 -0.04 -0.01 -0.03 -0.04 1.67 1.54 2uwqA4 ARG 54 HG3 -0.03 0.17 -0.66 -0.04 1.67 1.11 2uwqA4 ARG 54 HD2 0.00 0.02 -0.24 -0.04 3.22 2.96 2uwqA4 ARG 54 HD3 -0.07 -0.02 -0.13 -0.04 3.22 2.97 2uwqA4 PRO 55 HA 0.10 0.07 0.65 -0.51 4.44 4.75 2uwqA4 PRO 55 HB2 -0.36 0.01 -0.01 -0.04 2.28 1.88 2uwqA4 PRO 55 HB3 -0.20 0.02 0.05 -0.04 2.02 1.86 2uwqA4 PRO 55 HG2 -0.11 0.01 0.16 -0.04 2.03 2.06 2uwqA4 PRO 55 HG3 -0.10 0.04 0.09 -0.04 2.03 2.02 2uwqA4 PRO 55 HD2 -0.06 0.11 0.21 -0.04 3.68 3.90 2uwqA4 PRO 55 HD3 -0.05 0.16 0.19 -0.04 3.65 3.91 2uwqA4 VAL 56 H 0.17 0.45 0.48 -0.55 8.24 8.79 2uwqA4 VAL 56 HA -0.01 0.09 0.85 -0.75 4.13 4.30 2uwqA4 VAL 56 HB -0.04 -0.01 -0.04 -0.04 2.12 1.98 2uwqA4 VAL 56 HG13 -0.05 0.09 -0.37 -0.04 0.97 0.59 2uwqA4 VAL 56 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.69 2uwqA4 ALA 57 H 0.01 0.16 0.16 -0.55 8.40 8.18 2uwqA4 ALA 57 HA 0.06 0.12 0.60 -0.75 4.34 4.37 2uwqA4 ALA 57 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2uwqA4 ASP 58 H 0.08 0.23 0.23 -0.55 8.40 8.39 2uwqA4 ASP 58 HA 0.08 0.06 0.41 -0.75 4.63 4.42 2uwqA4 ASP 58 HB2 0.05 -0.00 0.05 -0.04 2.71 2.77 2uwqA4 ASP 58 HB3 0.06 0.08 0.16 -0.04 2.70 2.96 2uwqA4 ASN 59 H 0.05 -0.02 -0.65 -0.55 8.53 7.36 2uwqA4 ASN 59 HA 0.04 0.23 0.65 -0.75 4.76 4.93 2uwqA4 ASN 59 HB2 0.03 -0.05 -0.01 -0.04 2.88 2.81 2uwqA4 ASN 59 HB3 0.03 0.02 0.01 -0.04 2.79 2.80 2uwqA4 ASN 59 HD21 0.02 -0.01 0.01 -0.04 7.03 7.02 2uwqA4 ASN 59 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 2uwqA4 GLU 60 H 0.06 0.39 -0.49 -0.55 8.60 8.01 2uwqA4 GLU 60 HA 0.05 0.11 0.68 -0.75 4.29 4.37 2uwqA4 GLU 60 HB2 0.07 0.03 0.04 -0.04 2.09 2.19 2uwqA4 GLU 60 HB3 0.06 0.02 -0.08 -0.04 1.99 1.95 2uwqA4 GLU 60 HG2 0.03 -0.08 -0.16 -0.04 2.34 2.09 2uwqA4 GLU 60 HG3 0.03 0.03 0.13 -0.04 2.34 2.49 2uwqA4 ARG 61 H 0.07 0.18 0.08 -0.55 8.46 8.23 2uwqA4 ARG 61 HA 0.07 0.21 0.41 -0.75 4.34 4.27 2uwqA4 ARG 61 HB2 0.08 0.08 0.07 -0.04 1.90 2.10 2uwqA4 ARG 61 HB3 0.14 -0.21 -0.11 -0.04 1.80 1.58 2uwqA4 ARG 61 HG2 0.13 -0.17 -0.07 -0.04 1.67 1.51 2uwqA4 ARG 61 HG3 0.08 0.15 -0.31 -0.04 1.67 1.55 2uwqA4 ARG 61 HD2 0.07 -0.03 -0.09 -0.04 3.22 3.14 2uwqA4 ARG 61 HD3 0.07 0.16 -0.44 -0.04 3.22 2.97 2uwqA4 MET 62 H 0.01 0.34 0.17 -0.55 8.47 8.45 2uwqA4 MET 62 HA -0.06 0.07 0.30 -0.75 4.52 4.08 2uwqA4 MET 62 HB2 -0.24 0.00 0.10 -0.04 2.15 1.97 2uwqA4 MET 62 HB3 -0.41 -0.03 -0.00 -0.04 2.03 1.55 2uwqA4 MET 62 HG2 -0.74 0.22 -0.02 -0.04 2.63 2.05 2uwqA4 MET 62 HG3 -1.59 -0.06 -0.09 -0.04 2.56 0.77 2uwqA4 MET 62 HE3 -0.40 0.07 -0.52 -0.04 2.10 1.20 2uwqA4 PHE 63 H -0.46 0.17 -0.09 -0.55 8.34 7.41 2uwqA4 PHE 63 HA 0.03 0.09 0.30 -0.75 4.62 4.29 2uwqA4 PHE 63 HB2 0.02 0.03 -0.09 -0.04 3.15 3.06 2uwqA4 PHE 63 HB3 0.01 0.10 -0.01 -0.04 3.06 3.12 2uwqA4 PHE 63 HD2 0.00 -0.01 -0.04 -0.04 7.28 7.19 2uwqA4 PHE 63 HE2 0.01 -0.06 0.02 -0.04 7.38 7.31 2uwqA4 PHE 63 HZ 0.01 -0.04 0.25 -0.04 7.32 7.50 2uwqA4 ASP 64 H 0.19 -0.03 -0.79 -0.55 8.40 7.21 2uwqA4 ASP 64 HA 0.11 0.07 0.29 -0.75 4.63 4.34 2uwqA4 ASP 64 HB2 0.10 -0.00 0.13 -0.04 2.71 2.90 2uwqA4 ASP 64 HB3 0.07 0.01 -0.02 -0.04 2.70 2.72 2uwqA4 VAL 65 H 0.13 0.79 -0.21 -0.55 8.24 8.40 2uwqA4 VAL 65 HA 0.05 0.06 0.50 -0.75 4.13 3.99 2uwqA4 VAL 65 HB 0.35 0.08 -0.07 -0.04 2.12 2.44 2uwqA4 VAL 65 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.88 2uwqA4 VAL 65 HG23 0.13 -0.05 -0.19 -0.04 0.95 0.81 2uwqA4 LEU 66 H 0.18 0.24 -0.35 -0.55 8.37 7.90 2uwqA4 LEU 66 HA 0.41 0.04 0.39 -0.75 4.35 4.43 2uwqA4 LEU 66 HB2 0.13 -0.08 0.16 -0.04 1.64 1.80 2uwqA4 LEU 66 HB3 0.06 -0.01 0.00 -0.04 1.64 1.65 2uwqA4 LEU 66 HG 0.01 0.10 -0.22 -0.04 1.64 1.49 2uwqA4 LEU 66 HD13 -0.20 -0.01 -0.14 -0.04 0.93 0.53 2uwqA4 LEU 66 HD23 -0.17 0.00 -0.07 -0.04 0.89 0.61 2uwqA4 GLN 67 H 0.12 0.30 -0.58 -0.55 8.47 7.76 2uwqA4 GLN 67 HA 0.06 0.12 0.50 -0.75 4.36 4.28 2uwqA4 GLN 67 HB2 0.07 0.13 0.08 -0.04 2.15 2.39 2uwqA4 GLN 67 HB3 0.03 -0.01 -0.07 -0.04 2.02 1.93 2uwqA4 GLN 67 HG2 0.05 0.02 -0.03 -0.04 2.40 2.40 2uwqA4 GLN 67 HG3 0.07 -0.05 -0.11 -0.04 2.39 2.26 2uwqA4 GLN 67 HE21 0.02 0.03 0.04 -0.04 6.97 7.02 2uwqA4 GLN 67 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2uwqA4 ARG 68 H -0.00 0.24 -0.32 -0.55 8.46 7.82 2uwqA4 ARG 68 HA -0.03 0.15 0.58 -0.75 4.34 4.29 2uwqA4 ARG 68 HB2 -0.12 -0.00 0.02 -0.04 1.90 1.76 2uwqA4 ARG 68 HB3 -0.09 -0.00 0.05 -0.04 1.80 1.72 2uwqA4 ARG 68 HG2 -0.26 0.03 0.10 -0.04 1.67 1.50 2uwqA4 ARG 68 HG3 -0.70 -0.02 -0.03 -0.04 1.67 0.88 2uwqA4 ARG 68 HD2 -0.60 -0.01 -0.09 -0.04 3.22 2.47 2uwqA4 ARG 68 HD3 -0.29 -0.00 -0.17 -0.04 3.22 2.71 2uwqA4 PHE 69 H -0.04 0.17 -0.30 -0.55 8.34 7.62 2uwqA4 PHE 69 HA -0.37 0.10 0.30 -0.75 4.62 3.89 2uwqA4 PHE 69 HB2 -0.48 0.04 -0.18 -0.04 3.15 2.50 2uwqA4 PHE 69 HB3 -1.51 0.01 -0.02 -0.04 3.06 1.50 2uwqA4 PHE 69 HD2 -0.14 -0.04 0.03 -0.04 7.28 7.09 2uwqA4 PHE 69 HE2 0.09 -0.07 -0.31 -0.04 7.38 7.05 2uwqA4 PHE 69 HZ -0.27 -0.04 -0.10 -0.04 7.32 6.87 2uwqA4 GLY 70 H -0.02 0.14 -1.00 -0.55 8.43 7.00 2uwqA4 GLY 70 HA2 0.03 0.16 0.80 -0.51 4.01 4.49 2uwqA4 GLY 70 HA3 0.03 0.08 0.23 -0.51 4.01 3.84 2uwqA4 SER 71 H -0.16 0.11 -0.43 -0.55 8.46 7.43 2uwqA4 SER 71 HA -0.04 0.12 0.34 -0.75 4.49 4.15 2uwqA4 SER 71 HB2 -0.01 0.30 -0.01 -0.04 3.95 4.18 2uwqA4 SER 71 HB3 -0.02 -0.07 -0.13 -0.04 3.93 3.67 2uwqA4 GLN 72 H -0.17 0.17 -0.00 -0.55 8.47 7.92 2uwqA4 GLN 72 HA -0.14 0.06 0.49 -0.75 4.36 4.02 2uwqA4 GLN 72 HB2 -0.20 0.09 0.16 -0.04 2.15 2.16 2uwqA4 GLN 72 HB3 -0.21 -0.06 0.09 -0.04 2.02 1.80 2uwqA4 GLN 72 HG2 -0.02 0.00 -0.00 -0.04 2.40 2.34 2uwqA4 GLN 72 HG3 -0.02 0.00 -0.00 -0.04 2.39 2.33 2uwqA4 GLN 72 HE21 0.06 -0.01 -0.02 -0.04 6.97 6.96 2uwqA4 GLN 72 HE22 0.12 0.03 -0.00 -0.04 7.69 7.79 2uwqA4 ARG 73 H -0.19 0.41 0.37 -0.55 8.46 8.50 2uwqA4 ARG 73 HA -0.47 0.13 0.57 -0.75 4.34 3.81 2uwqA4 ARG 73 HB2 -0.19 0.04 0.05 -0.04 1.90 1.77 2uwqA4 ARG 73 HB3 -0.17 0.05 0.16 -0.04 1.80 1.81 2uwqA4 ARG 73 HG2 -0.32 0.03 -0.28 -0.04 1.67 1.06 2uwqA4 ARG 73 HG3 -0.30 -0.03 0.02 -0.04 1.67 1.31 2uwqA4 ARG 73 HD2 -0.27 -0.04 -0.02 -0.04 3.22 2.84 2uwqA4 ARG 73 HD3 -0.11 0.02 -0.01 -0.04 3.22 3.08 2uwqA4 ASN 74 H -0.19 0.07 -0.03 -0.55 8.53 7.83 2uwqA4 ASN 74 HA -0.23 0.21 0.63 -0.75 4.76 4.61 2uwqA4 ASN 74 HB2 -0.11 -0.05 0.11 -0.04 2.88 2.79 2uwqA4 ASN 74 HB3 -0.09 0.04 0.10 -0.04 2.79 2.81 2uwqA4 ASN 74 HD21 -0.06 -0.01 0.03 -0.04 7.03 6.95 2uwqA4 ASN 74 HD22 -0.06 0.01 0.02 -0.04 7.74 7.67 2uwqA4 GLU 75 H -0.25 0.08 -0.76 -0.55 8.60 7.12 2uwqA4 GLU 75 HA 0.02 0.20 0.83 -0.75 4.29 4.59 2uwqA4 GLU 75 HB2 -0.02 -0.12 -0.07 -0.04 2.09 1.84 2uwqA4 GLU 75 HB3 0.01 0.09 -0.08 -0.04 1.99 1.97 2uwqA4 GLU 75 HG2 0.47 0.01 -0.01 -0.04 2.34 2.77 2uwqA4 GLU 75 HG3 0.28 -0.03 0.13 -0.04 2.34 2.67 2uwqA4 VAL 76 H -0.31 0.06 -0.18 -0.55 8.24 7.26 2uwqA4 VAL 76 HA 0.21 0.15 0.67 -0.75 4.13 4.41 2uwqA4 VAL 76 HB -0.75 0.01 -0.05 -0.04 2.12 1.28 2uwqA4 VAL 76 HG13 -1.16 0.10 0.09 -0.04 0.97 -0.04 2uwqA4 VAL 76 HG23 -0.34 -0.03 -0.30 -0.04 0.95 0.25 2uwqA4 ARG 77 H 0.15 0.28 0.22 -0.55 8.46 8.55 2uwqA4 ARG 77 HA -0.15 0.18 0.95 -0.75 4.34 4.57 2uwqA4 ARG 77 HB2 0.23 0.06 0.15 -0.04 1.90 2.30 2uwqA4 ARG 77 HB3 -0.72 0.02 -0.04 -0.04 1.80 1.02 2uwqA4 ARG 77 HG2 -0.08 0.07 -0.09 -0.04 1.67 1.53 2uwqA4 ARG 77 HG3 0.04 0.03 -0.19 -0.04 1.67 1.51 2uwqA4 ARG 77 HD2 -0.20 -0.03 -0.09 -0.04 3.22 2.86 2uwqA4 ARG 77 HD3 -0.04 0.01 -0.08 -0.04 3.22 3.07 2uwqA4 PHE 78 H -0.23 0.55 0.30 -0.55 8.34 8.41 2uwqA4 PHE 78 HA -0.49 0.44 1.11 -0.75 4.62 4.92 2uwqA4 PHE 78 HB2 -0.18 0.18 -0.39 -0.04 3.15 2.72 2uwqA4 PHE 78 HB3 -0.11 -0.09 -0.05 -0.04 3.06 2.77 2uwqA4 PHE 78 HD2 -0.15 -0.07 -0.31 -0.04 7.28 6.71 2uwqA4 PHE 78 HE2 -0.17 -0.00 -0.15 -0.04 7.38 7.02 2uwqA4 PHE 78 HZ -0.01 0.01 -0.17 -0.04 7.32 7.12 2uwqA4 PHE 79 H 0.05 0.44 0.38 -0.55 8.34 8.66 2uwqA4 PHE 79 HA 0.14 -0.01 0.99 -0.75 4.62 4.98 2uwqA4 PHE 79 HB2 -0.05 -0.01 -0.08 -0.04 3.15 2.97 2uwqA4 PHE 79 HB3 -0.01 0.06 0.04 -0.04 3.06 3.10 2uwqA4 PHE 79 HD2 -0.24 -0.05 -0.08 -0.04 7.28 6.87 2uwqA4 PHE 79 HE2 -0.17 -0.10 -0.28 -0.04 7.38 6.79 2uwqA4 PHE 79 HZ -0.03 0.01 0.16 -0.04 7.32 7.42 2uwqA4 LEU 80 H 0.14 0.54 0.28 -0.55 8.37 8.79 2uwqA4 LEU 80 HA 0.03 0.06 0.84 -0.75 4.35 4.53 2uwqA4 LEU 80 HB2 0.08 0.06 0.25 -0.04 1.64 1.99 2uwqA4 LEU 80 HB3 0.07 0.02 0.17 -0.04 1.64 1.85 2uwqA4 LEU 80 HG 0.10 0.16 -0.02 -0.04 1.64 1.83 2uwqA4 LEU 80 HD13 0.14 -0.01 -0.17 -0.04 0.93 0.85 2uwqA4 LEU 80 HD23 0.08 -0.06 -0.38 -0.04 0.89 0.49 2uwqA4 ARG 81 H -0.15 0.54 0.36 -0.55 8.46 8.67 2uwqA4 ARG 81 HA -0.20 0.15 0.86 -0.75 4.34 4.40 2uwqA4 ARG 81 HB2 -0.56 0.11 0.12 -0.04 1.90 1.53 2uwqA4 ARG 81 HB3 -0.14 -0.04 -0.06 -0.04 1.80 1.52 2uwqA4 ARG 81 HG2 -0.12 0.03 -0.08 -0.04 1.67 1.46 2uwqA4 ARG 81 HG3 -0.16 -0.01 -0.22 -0.04 1.67 1.24 2uwqA4 ARG 81 HD2 -0.08 -0.01 -0.10 -0.04 3.22 2.99 2uwqA4 ARG 81 HD3 -0.19 -0.01 -0.13 -0.04 3.22 2.86 2uwqA4 HIS 82 H -0.12 0.18 0.10 -0.55 8.41 8.02 2uwqA4 HIS 82 HA 0.00 0.21 0.92 -0.75 4.63 5.01 2uwqA4 HIS 82 HB2 0.01 -0.03 0.22 -0.04 3.26 3.43 2uwqA4 HIS 82 HB3 0.01 0.04 0.09 -0.04 3.20 3.30 2uwqA4 HIS 82 HD2 0.02 -0.03 -0.01 -0.04 6.97 6.91 2uwqA4 HIS 82 HE1 0.01 0.20 -0.10 -0.04 7.75 7.82 2uwqA4 GLU 83 H 0.10 0.26 0.03 -0.55 8.60 8.45 2uwqA4 GLU 83 HA 0.07 0.23 0.73 -0.75 4.29 4.56 2uwqA4 GLU 83 HB2 0.11 -0.04 -0.12 -0.04 2.09 2.00 2uwqA4 GLU 83 HB3 0.11 -0.01 0.01 -0.04 1.99 2.06 2uwqA4 GLU 83 HG2 0.06 0.00 0.02 -0.04 2.34 2.38 2uwqA4 GLU 83 HG3 0.05 0.04 0.02 -0.04 2.34 2.41