============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 2 1.000 8.329 15.934 2.999 -99.200 -91.000 PHE 13 1.000 3.964 28.912 -5.312 -99.200 -91.000 PHE 25 1.000 -1.137 18.770 1.427 -99.200 -91.000 TYR 52 0.840 -1.583 26.642 3.679 -99.200 -91.000 TRP 56 1.040 6.838 18.787 9.464 -99.200 -91.000 TRP6 56 1.020 5.473 17.407 8.106 -99.200 -91.000 HIS 62 0.900 21.104 31.401 -0.848 -99.200 -91.000 HIS 64 0.900 22.470 34.145 -3.567 -99.200 -91.000 TRP 69 1.040 25.596 34.821 11.513 -99.200 -91.000 TRP6 69 1.020 23.865 33.205 11.540 -99.200 -91.000 PHE 96 1.000 33.280 30.750 -2.059 -99.200 -91.000 PHE 100 1.000 23.678 38.006 -5.857 -99.200 -91.000 PHE 110 1.000 28.393 25.651 5.029 -99.200 -91.000 PHE 125 1.000 16.655 22.488 1.806 -99.200 -91.000 HIS 127 0.900 23.065 27.882 -3.347 -99.200 -91.000 HIS 132 0.900 32.662 19.116 -4.207 -99.200 -91.000 PHE 135 1.000 28.807 22.461 0.693 -99.200 -91.000 TRP 142 1.040 31.491 21.813 11.371 -99.200 -91.000 TRP6 142 1.020 30.960 22.474 13.578 -99.200 -91.000 HIS 152 0.900 18.017 23.341 -2.167 -99.200 -91.000 PHE 154 1.000 25.083 17.117 -7.473 -99.200 -91.000 HIS 167 0.900 33.220 13.095 2.545 -99.200 -91.000 TYR 170 0.840 19.886 11.308 3.261 -99.200 -91.000 TRP 176 1.040 18.482 22.310 -14.074 -99.200 -91.000 TRP6 176 1.020 20.425 21.262 -14.913 -99.200 -91.000 TYR 206 0.840 12.051 30.455 -8.513 -99.200 -91.000 HIS 225 0.900 3.042 21.113 -12.496 -99.200 -91.000 HIS 228 0.900 6.095 14.848 -15.937 -99.200 -91.000 HIS 235 0.900 11.757 5.717 -18.847 -99.200 -91.000 TRP 236 1.040 15.249 9.515 -18.146 -99.200 -91.000 TRP6 236 1.020 14.248 11.613 -17.664 -99.200 -91.000 TRP 243 1.040 11.376 -0.249 -4.501 -99.200 -91.000 TRP6 243 1.020 13.431 0.871 -4.851 -99.200 -91.000 PHE 256 1.000 14.479 16.815 6.059 -99.200 -91.000 PHE 260 1.000 6.614 11.799 4.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xwyA1 MET 1 HA 0.14 -0.08 0.16 -0.75 4.52 3.98 1xwyA1 MET 1 HB2 0.11 -0.00 0.04 -0.04 2.15 2.26 1xwyA1 MET 1 HB3 0.13 0.13 0.25 -0.04 2.03 2.50 1xwyA1 MET 1 HG2 0.09 0.05 -0.27 -0.04 2.63 2.46 1xwyA1 MET 1 HG3 0.09 -0.07 -0.24 -0.04 2.56 2.29 1xwyA1 MET 1 HE3 0.07 0.03 -0.03 -0.04 2.10 2.13 1xwyA1 PHE 2 H 0.23 0.16 0.07 -0.55 8.34 8.25 1xwyA1 PHE 2 HA -0.05 0.21 0.91 -0.75 4.62 4.93 1xwyA1 PHE 2 HB2 -0.35 0.07 -0.15 -0.04 3.15 2.67 1xwyA1 PHE 2 HB3 -0.13 -0.04 -0.00 -0.04 3.06 2.85 1xwyA1 PHE 2 HD2 -0.79 -0.04 -0.43 -0.04 7.28 5.99 1xwyA1 PHE 2 HE2 -0.41 0.01 -0.27 -0.04 7.38 6.68 1xwyA1 PHE 2 HZ -0.27 0.07 -0.35 -0.04 7.32 6.72 1xwyA1 ASP 3 H -0.47 0.65 0.24 -0.55 8.40 8.28 1xwyA1 ASP 3 HA 0.06 0.18 0.83 -0.75 4.63 4.95 1xwyA1 ASP 3 HB2 -0.07 0.10 0.11 -0.04 2.71 2.81 1xwyA1 ASP 3 HB3 -0.16 0.02 0.28 -0.04 2.70 2.80 1xwyA1 ILE 4 H 0.21 0.58 0.24 -0.55 8.25 8.73 1xwyA1 ILE 4 HA 0.25 0.17 0.46 -0.75 4.18 4.31 1xwyA1 ILE 4 HB 0.38 0.03 0.02 -0.04 1.89 2.28 1xwyA1 ILE 4 HG12 0.25 0.19 -0.21 -0.04 1.49 1.68 1xwyA1 ILE 4 HG13 0.33 -0.11 -0.46 -0.04 1.21 0.93 1xwyA1 ILE 4 HG23 0.31 0.07 -0.08 -0.04 0.93 1.18 1xwyA1 ILE 4 HD13 0.30 -0.02 -0.22 -0.04 0.88 0.91 1xwyA1 GLY 5 H 0.13 -0.07 -0.36 -0.55 8.43 7.58 1xwyA1 GLY 5 HA2 0.15 0.34 0.86 -0.51 4.01 4.85 1xwyA1 GLY 5 HA3 0.29 -0.09 0.25 -0.51 4.01 3.95 1xwyA1 VAL 6 H -0.01 0.79 0.15 -0.55 8.24 8.63 1xwyA1 VAL 6 HA 0.06 0.06 0.94 -0.75 4.13 4.43 1xwyA1 VAL 6 HB -0.09 0.06 0.04 -0.04 2.12 2.09 1xwyA1 VAL 6 HG13 -0.16 -0.01 -0.15 -0.04 0.97 0.61 1xwyA1 VAL 6 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.78 1xwyA1 ASN 7 H 0.14 0.69 0.05 -0.55 8.53 8.87 1xwyA1 ASN 7 HA 0.09 0.10 0.67 -0.75 4.76 4.87 1xwyA1 ASN 7 HB2 0.17 0.17 0.30 -0.04 2.88 3.48 1xwyA1 ASN 7 HB3 0.17 -0.09 0.14 -0.04 2.79 2.97 1xwyA1 ASN 7 HD21 0.33 -0.07 -0.16 -0.04 7.03 7.10 1xwyA1 ASN 7 HD22 0.27 0.28 -0.41 -0.04 7.74 7.84 1xwyA1 LEU 8 H -0.00 0.43 -0.34 -0.55 8.37 7.91 1xwyA1 LEU 8 HA -0.07 0.07 0.28 -0.75 4.35 3.87 1xwyA1 LEU 8 HB2 -0.16 -0.01 -0.03 -0.04 1.64 1.40 1xwyA1 LEU 8 HB3 -0.07 0.07 -0.05 -0.04 1.64 1.54 1xwyA1 LEU 8 HG -0.18 0.01 0.01 -0.04 1.64 1.44 1xwyA1 LEU 8 HD13 -0.69 -0.01 -0.04 -0.04 0.93 0.15 1xwyA1 LEU 8 HD23 -0.29 0.02 -0.09 -0.04 0.89 0.50 1xwyA1 THR 9 H 0.07 0.06 -0.38 -0.55 8.28 7.48 1xwyA1 THR 9 HA 0.06 0.20 0.49 -0.75 4.39 4.39 1xwyA1 THR 9 HB 0.04 -0.02 0.06 -0.04 4.32 4.36 1xwyA1 THR 9 HG23 0.03 0.04 -0.10 -0.04 1.22 1.14 1xwyA1 SER 10 H 0.16 0.41 -0.33 -0.55 8.46 8.15 1xwyA1 SER 10 HA 0.04 -0.00 0.37 -0.75 4.49 4.14 1xwyA1 SER 10 HB2 -0.15 -0.00 0.02 -0.04 3.95 3.77 1xwyA1 SER 10 HB3 -0.13 -0.14 0.08 -0.04 3.93 3.70 1xwyA1 SER 11 H -0.01 0.15 0.20 -0.55 8.46 8.25 1xwyA1 SER 11 HA 0.00 0.14 0.39 -0.75 4.49 4.27 1xwyA1 SER 11 HB2 -0.03 -0.01 0.08 -0.04 3.95 3.95 1xwyA1 SER 11 HB3 -0.02 0.04 0.09 -0.04 3.93 4.00 1xwyA1 GLN 12 H -0.17 0.03 -0.34 -0.55 8.47 7.44 1xwyA1 GLN 12 HA -0.17 0.10 0.43 -0.75 4.36 3.97 1xwyA1 GLN 12 HB2 -0.63 -0.00 0.00 -0.04 2.15 1.48 1xwyA1 GLN 12 HB3 -0.48 0.05 0.06 -0.04 2.02 1.61 1xwyA1 GLN 12 HG2 -0.16 0.05 0.02 -0.04 2.40 2.26 1xwyA1 GLN 12 HG3 -0.19 -0.09 0.02 -0.04 2.39 2.10 1xwyA1 GLN 12 HE21 -0.20 0.02 -0.06 -0.04 6.97 6.69 1xwyA1 GLN 12 HE22 -0.14 -0.05 -0.01 -0.04 7.69 7.46 1xwyA1 PHE 13 H -0.05 0.58 -0.52 -0.55 8.34 7.80 1xwyA1 PHE 13 HA -0.05 0.15 0.81 -0.75 4.62 4.77 1xwyA1 PHE 13 HB2 -0.05 0.28 -0.02 -0.04 3.15 3.33 1xwyA1 PHE 13 HB3 -0.07 -0.09 0.08 -0.04 3.06 2.94 1xwyA1 PHE 13 HD2 -0.08 0.05 -0.07 -0.04 7.28 7.15 1xwyA1 PHE 13 HE2 -0.10 0.07 -0.23 -0.04 7.38 7.07 1xwyA1 PHE 13 HZ -0.10 -0.04 -0.15 -0.04 7.32 6.99 1xwyA1 ALA 14 H 0.03 0.39 -0.21 -0.55 8.40 8.07 1xwyA1 ALA 14 HA 0.06 0.08 0.36 -0.75 4.34 4.08 1xwyA1 ALA 14 HB3 0.01 -0.00 0.11 -0.04 1.41 1.50 1xwyA1 LYS 15 H 0.02 0.13 -0.17 -0.55 8.42 7.85 1xwyA1 LYS 15 HA 0.02 0.15 0.55 -0.75 4.32 4.29 1xwyA1 LYS 15 HB2 0.01 0.00 0.04 -0.04 1.87 1.88 1xwyA1 LYS 15 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 1xwyA1 LYS 15 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 1xwyA1 LYS 15 HG3 0.00 -0.05 0.00 -0.04 1.46 1.38 1xwyA1 LYS 15 HD2 -0.01 0.01 0.00 -0.04 1.69 1.66 1xwyA1 LYS 15 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 1xwyA1 LYS 15 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1xwyA1 LYS 15 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1xwyA1 ASP 16 H 0.05 0.17 -0.27 -0.55 8.40 7.81 1xwyA1 ASP 16 HA 0.01 0.23 0.94 -0.75 4.63 5.06 1xwyA1 ASP 16 HB2 0.00 -0.07 0.17 -0.04 2.71 2.76 1xwyA1 ASP 16 HB3 0.01 0.08 -0.18 -0.04 2.70 2.57 1xwyA1 ARG 17 H 0.04 0.38 -0.07 -0.55 8.46 8.26 1xwyA1 ARG 17 HA -0.12 -0.00 0.40 -0.75 4.34 3.87 1xwyA1 ARG 17 HB2 0.05 0.27 0.13 -0.04 1.90 2.30 1xwyA1 ARG 17 HB3 0.09 -0.02 0.06 -0.04 1.80 1.88 1xwyA1 ARG 17 HG2 -0.20 -0.04 -0.08 -0.04 1.67 1.31 1xwyA1 ARG 17 HG3 -0.19 -0.04 0.05 -0.04 1.67 1.46 1xwyA1 ARG 17 HD2 0.12 -0.01 -0.04 -0.04 3.22 3.25 1xwyA1 ARG 17 HD3 0.07 -0.02 -0.06 -0.04 3.22 3.17 1xwyA1 ASP 18 H 0.04 0.16 -0.16 -0.55 8.40 7.90 1xwyA1 ASP 18 HA 0.10 0.11 0.35 -0.75 4.63 4.44 1xwyA1 ASP 18 HB2 0.03 -0.01 0.01 -0.04 2.71 2.70 1xwyA1 ASP 18 HB3 0.07 0.04 0.02 -0.04 2.70 2.79 1xwyA1 ASP 19 H -0.04 0.16 -0.36 -0.55 8.40 7.62 1xwyA1 ASP 19 HA -0.06 0.06 0.49 -0.75 4.63 4.36 1xwyA1 ASP 19 HB2 -0.04 0.14 0.15 -0.04 2.71 2.92 1xwyA1 ASP 19 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.63 1xwyA1 VAL 20 H -0.13 0.54 0.01 -0.55 8.24 8.10 1xwyA1 VAL 20 HA -0.18 -0.01 0.37 -0.75 4.13 3.56 1xwyA1 VAL 20 HB -0.36 0.14 0.15 -0.04 2.12 2.00 1xwyA1 VAL 20 HG13 -0.55 -0.03 -0.09 -0.04 0.97 0.27 1xwyA1 VAL 20 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 1xwyA1 VAL 21 H -0.39 0.53 -0.21 -0.55 8.24 7.63 1xwyA1 VAL 21 HA -0.65 -0.00 0.41 -0.75 4.13 3.13 1xwyA1 VAL 21 HB -0.56 0.08 0.11 -0.04 2.12 1.71 1xwyA1 VAL 21 HG13 -0.71 0.00 -0.16 -0.04 0.97 0.06 1xwyA1 VAL 21 HG23 -1.00 0.03 -0.01 -0.04 0.95 -0.07 1xwyA1 ALA 22 H -0.24 0.52 -0.04 -0.55 8.40 8.09 1xwyA1 ALA 22 HA -0.11 0.05 0.48 -0.75 4.34 4.00 1xwyA1 ALA 22 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 1xwyA1 CYS 23 H -0.17 0.73 -0.11 -0.55 8.50 8.41 1xwyA1 CYS 23 HA -0.06 0.03 0.45 -0.75 4.58 4.25 1xwyA1 CYS 23 HB2 -0.14 0.07 0.09 -0.04 2.97 2.96 1xwyA1 CYS 23 HB3 -0.09 -0.06 -0.01 -0.04 2.97 2.76 1xwyA1 ALA 24 H -0.30 0.42 -0.30 -0.55 8.40 7.68 1xwyA1 ALA 24 HA -0.12 -0.07 0.37 -0.75 4.34 3.77 1xwyA1 ALA 24 HB3 -0.36 0.03 0.03 -0.04 1.41 1.07 1xwyA1 PHE 25 H -0.35 0.47 -0.10 -0.55 8.34 7.80 1xwyA1 PHE 25 HA -0.02 0.32 0.46 -0.75 4.62 4.63 1xwyA1 PHE 25 HB2 -0.03 0.02 0.14 -0.04 3.15 3.24 1xwyA1 PHE 25 HB3 -0.00 -0.02 0.04 -0.04 3.06 3.03 1xwyA1 PHE 25 HD2 -0.04 0.03 -0.10 -0.04 7.28 7.13 1xwyA1 PHE 25 HE2 -0.08 -0.08 -0.15 -0.04 7.38 7.03 1xwyA1 PHE 25 HZ -0.12 0.19 -0.10 -0.04 7.32 7.25 1xwyA1 ASP 26 H 0.06 0.55 -0.10 -0.55 8.40 8.36 1xwyA1 ASP 26 HA 0.07 0.03 0.41 -0.75 4.63 4.38 1xwyA1 ASP 26 HB2 0.03 0.05 0.13 -0.04 2.71 2.88 1xwyA1 ASP 26 HB3 0.01 0.03 0.09 -0.04 2.70 2.79 1xwyA1 ALA 27 H 0.03 0.37 -0.44 -0.55 8.40 7.81 1xwyA1 ALA 27 HA 0.04 0.04 0.58 -0.75 4.34 4.24 1xwyA1 ALA 27 HB3 0.02 -0.02 0.19 -0.04 1.41 1.56 1xwyA1 GLY 28 H 0.09 0.51 -0.48 -0.55 8.43 8.00 1xwyA1 GLY 28 HA2 0.08 0.01 0.26 -0.51 4.01 3.85 1xwyA1 GLY 28 HA3 0.07 0.08 0.76 -0.51 4.01 4.41 1xwyA1 VAL 29 H 0.11 0.37 -0.01 -0.55 8.24 8.16 1xwyA1 VAL 29 HA 0.10 0.15 0.62 -0.75 4.13 4.25 1xwyA1 VAL 29 HB 0.13 -0.06 -0.19 -0.04 2.12 1.95 1xwyA1 VAL 29 HG13 0.01 -0.09 -0.05 -0.04 0.97 0.81 1xwyA1 VAL 29 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.86 1xwyA1 ASN 30 H 0.15 0.69 0.28 -0.55 8.53 9.11 1xwyA1 ASN 30 HA 0.05 0.21 1.00 -0.75 4.76 5.27 1xwyA1 ASN 30 HB2 0.54 -0.02 0.01 -0.04 2.88 3.36 1xwyA1 ASN 30 HB3 0.22 -0.10 0.14 -0.04 2.79 3.01 1xwyA1 ASN 30 HD21 0.09 0.03 -0.10 -0.04 7.03 7.01 1xwyA1 ASN 30 HD22 0.08 -0.03 -0.20 -0.04 7.74 7.55 1xwyA1 GLY 31 H -0.00 0.15 0.00 -0.55 8.43 8.03 1xwyA1 GLY 31 HA2 0.13 0.32 0.41 -0.51 4.01 4.35 1xwyA1 GLY 31 HA3 -0.16 0.05 0.43 -0.51 4.01 3.81 1xwyA1 LEU 32 H -0.05 0.62 0.33 -0.55 8.37 8.73 1xwyA1 LEU 32 HA -0.49 0.11 1.00 -0.75 4.35 4.22 1xwyA1 LEU 32 HB2 -0.11 0.05 0.08 -0.04 1.64 1.62 1xwyA1 LEU 32 HB3 -0.18 -0.11 0.02 -0.04 1.64 1.32 1xwyA1 LEU 32 HG 0.04 0.08 -0.25 -0.04 1.64 1.47 1xwyA1 LEU 32 HD13 -0.33 -0.00 -0.07 -0.04 0.93 0.49 1xwyA1 LEU 32 HD23 -0.18 0.01 -0.05 -0.04 0.89 0.62 1xwyA1 LEU 33 H -0.19 0.49 0.20 -0.55 8.37 8.31 1xwyA1 LEU 33 HA 0.04 0.26 0.81 -0.75 4.35 4.71 1xwyA1 LEU 33 HB2 0.13 0.03 -0.10 -0.04 1.64 1.66 1xwyA1 LEU 33 HB3 -0.03 -0.08 0.09 -0.04 1.64 1.58 1xwyA1 LEU 33 HG -0.36 -0.10 -0.36 -0.04 1.64 0.78 1xwyA1 LEU 33 HD13 -0.18 0.06 -0.37 -0.04 0.93 0.39 1xwyA1 LEU 33 HD23 -0.58 0.02 -0.15 -0.04 0.89 0.14 1xwyA1 ILE 34 H -0.04 0.99 0.33 -0.55 8.25 8.98 1xwyA1 ILE 34 HA -0.07 0.15 0.86 -0.75 4.18 4.36 1xwyA1 ILE 34 HB -0.03 0.11 0.15 -0.04 1.89 2.08 1xwyA1 ILE 34 HG12 -0.09 -0.15 -0.04 -0.04 1.49 1.16 1xwyA1 ILE 34 HG13 -0.07 0.04 -0.10 -0.04 1.21 1.04 1xwyA1 ILE 34 HG23 -0.02 -0.05 -0.08 -0.04 0.93 0.73 1xwyA1 ILE 34 HD13 -0.04 0.02 -0.14 -0.04 0.88 0.68 1xwyA1 THR 35 H -0.05 0.36 0.24 -0.55 8.28 8.27 1xwyA1 THR 35 HA -0.22 0.11 0.41 -0.75 4.39 3.93 1xwyA1 THR 35 HB 0.04 -0.10 -0.05 -0.04 4.32 4.17 1xwyA1 THR 35 HG23 0.04 0.00 -0.24 -0.04 1.22 0.98 1xwyA1 GLY 36 H -0.06 0.27 0.18 -0.55 8.43 8.27 1xwyA1 GLY 36 HA2 0.02 0.06 0.70 -0.51 4.01 4.29 1xwyA1 GLY 36 HA3 0.02 0.21 0.29 -0.51 4.01 4.02 1xwyA1 THR 37 H 0.06 0.03 0.07 -0.55 8.28 7.89 1xwyA1 THR 37 HA 0.13 0.26 0.84 -0.75 4.39 4.87 1xwyA1 THR 37 HB 0.03 -0.08 0.08 -0.04 4.32 4.31 1xwyA1 THR 37 HG23 0.09 0.02 -0.27 -0.04 1.22 1.02 1xwyA1 ASN 38 H 0.07 0.11 0.20 -0.55 8.53 8.37 1xwyA1 ASN 38 HA 0.13 0.19 0.49 -0.75 4.76 4.82 1xwyA1 ASN 38 HB2 0.08 -0.02 0.23 -0.04 2.88 3.13 1xwyA1 ASN 38 HB3 0.09 0.16 0.11 -0.04 2.79 3.12 1xwyA1 ASN 38 HD21 0.03 0.05 -0.06 -0.04 7.03 7.01 1xwyA1 ASN 38 HD22 0.05 0.08 -0.09 -0.04 7.74 7.74 1xwyA1 LEU 39 H 0.06 0.19 0.13 -0.55 8.37 8.21 1xwyA1 LEU 39 HA 0.04 0.18 0.40 -0.75 4.35 4.22 1xwyA1 LEU 39 HB2 -0.00 0.05 0.10 -0.04 1.64 1.74 1xwyA1 LEU 39 HB3 0.00 -0.05 0.14 -0.04 1.64 1.70 1xwyA1 LEU 39 HG -0.01 0.00 -0.21 -0.04 1.64 1.38 1xwyA1 LEU 39 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 1xwyA1 LEU 39 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.79 1xwyA1 ARG 40 H 0.02 0.11 -0.02 -0.55 8.46 8.02 1xwyA1 ARG 40 HA 0.01 0.16 0.46 -0.75 4.34 4.22 1xwyA1 ARG 40 HB2 0.01 0.07 -0.00 -0.04 1.90 1.94 1xwyA1 ARG 40 HB3 0.01 0.08 0.09 -0.04 1.80 1.93 1xwyA1 ARG 40 HG2 0.02 -0.16 0.10 -0.04 1.67 1.60 1xwyA1 ARG 40 HG3 0.02 -0.00 -0.02 -0.04 1.67 1.63 1xwyA1 ARG 40 HD2 0.01 0.06 -0.00 -0.04 3.22 3.25 1xwyA1 ARG 40 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1xwyA1 GLU 41 H 0.03 0.01 -0.27 -0.55 8.60 7.83 1xwyA1 GLU 41 HA 0.02 0.15 0.49 -0.75 4.29 4.19 1xwyA1 GLU 41 HB2 0.04 -0.21 0.16 -0.04 2.09 2.04 1xwyA1 GLU 41 HB3 0.04 0.09 0.08 -0.04 1.99 2.16 1xwyA1 GLU 41 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.28 1xwyA1 GLU 41 HG3 0.04 -0.02 -0.02 -0.04 2.34 2.30 1xwyA1 SER 42 H 0.04 0.47 -0.10 -0.55 8.46 8.32 1xwyA1 SER 42 HA 0.02 0.11 0.57 -0.75 4.49 4.44 1xwyA1 SER 42 HB2 0.04 0.10 0.21 -0.04 3.95 4.25 1xwyA1 SER 42 HB3 0.03 0.09 0.14 -0.04 3.93 4.15 1xwyA1 GLN 43 H 0.02 0.36 -0.17 -0.55 8.47 8.13 1xwyA1 GLN 43 HA 0.01 0.11 0.46 -0.75 4.36 4.18 1xwyA1 GLN 43 HB2 0.00 0.03 0.18 -0.04 2.15 2.32 1xwyA1 GLN 43 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.01 1xwyA1 GLN 43 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 1xwyA1 GLN 43 HG3 0.01 0.17 0.09 -0.04 2.39 2.62 1xwyA1 GLN 43 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 1xwyA1 GLN 43 HE22 -0.01 0.06 -0.02 -0.04 7.69 7.68 1xwyA1 GLN 44 H 0.01 0.45 -0.09 -0.55 8.47 8.29 1xwyA1 GLN 44 HA 0.00 0.03 0.39 -0.75 4.36 4.03 1xwyA1 GLN 44 HB2 0.02 0.06 0.17 -0.04 2.15 2.36 1xwyA1 GLN 44 HB3 0.02 -0.02 0.04 -0.04 2.02 2.01 1xwyA1 GLN 44 HG2 0.01 0.13 0.16 -0.04 2.40 2.66 1xwyA1 GLN 44 HG3 0.01 -0.10 0.02 -0.04 2.39 2.29 1xwyA1 GLN 44 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 1xwyA1 GLN 44 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1xwyA1 ALA 45 H 0.01 0.54 -0.24 -0.55 8.40 8.16 1xwyA1 ALA 45 HA 0.00 -0.06 0.32 -0.75 4.34 3.86 1xwyA1 ALA 45 HB3 -0.00 0.05 -0.01 -0.04 1.41 1.41 1xwyA1 GLN 46 H 0.00 0.50 -0.22 -0.55 8.47 8.21 1xwyA1 GLN 46 HA -0.01 0.05 0.35 -0.75 4.36 4.00 1xwyA1 GLN 46 HB2 0.01 0.09 0.08 -0.04 2.15 2.28 1xwyA1 GLN 46 HB3 -0.00 0.07 0.13 -0.04 2.02 2.18 1xwyA1 GLN 46 HG2 -0.00 -0.06 -0.00 -0.04 2.40 2.30 1xwyA1 GLN 46 HG3 0.01 0.08 -0.00 -0.04 2.39 2.43 1xwyA1 GLN 46 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.84 1xwyA1 GLN 46 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.58 1xwyA1 LYS 47 H -0.01 0.46 -0.17 -0.55 8.42 8.15 1xwyA1 LYS 47 HA -0.03 0.06 0.46 -0.75 4.32 4.05 1xwyA1 LYS 47 HB2 -0.01 0.08 0.13 -0.04 1.87 2.03 1xwyA1 LYS 47 HB3 -0.03 -0.04 -0.00 -0.04 1.79 1.67 1xwyA1 LYS 47 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.40 1xwyA1 LYS 47 HG3 -0.01 0.13 0.03 -0.04 1.46 1.57 1xwyA1 LYS 47 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 1xwyA1 LYS 47 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1xwyA1 LYS 47 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1xwyA1 LYS 47 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1xwyA1 LEU 48 H 0.00 0.49 -0.23 -0.55 8.37 8.09 1xwyA1 LEU 48 HA 0.01 0.01 0.42 -0.75 4.35 4.03 1xwyA1 LEU 48 HB2 0.03 0.14 0.08 -0.04 1.64 1.85 1xwyA1 LEU 48 HB3 0.12 -0.06 -0.05 -0.04 1.64 1.61 1xwyA1 LEU 48 HG 0.03 0.17 -0.01 -0.04 1.64 1.79 1xwyA1 LEU 48 HD13 0.03 -0.03 -0.21 -0.04 0.93 0.68 1xwyA1 LEU 48 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.87 1xwyA1 ALA 49 H -0.01 0.43 -0.29 -0.55 8.40 7.97 1xwyA1 ALA 49 HA -0.04 -0.01 0.30 -0.75 4.34 3.84 1xwyA1 ALA 49 HB3 -0.07 0.07 -0.14 -0.04 1.41 1.22 1xwyA1 ARG 50 H -0.06 0.32 -0.31 -0.55 8.46 7.85 1xwyA1 ARG 50 HA -0.11 0.09 0.53 -0.75 4.34 4.11 1xwyA1 ARG 50 HB2 -0.05 0.01 0.11 -0.04 1.90 1.93 1xwyA1 ARG 50 HB3 -0.06 0.04 0.11 -0.04 1.80 1.84 1xwyA1 ARG 50 HG2 -0.06 -0.03 -0.06 -0.04 1.67 1.48 1xwyA1 ARG 50 HG3 -0.06 0.00 0.09 -0.04 1.67 1.66 1xwyA1 ARG 50 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 1xwyA1 ARG 50 HD3 -0.04 -0.03 -0.00 -0.04 3.22 3.12 1xwyA1 GLN 51 H -0.10 0.25 -0.35 -0.55 8.47 7.72 1xwyA1 GLN 51 HA -0.18 0.02 0.52 -0.75 4.36 3.96 1xwyA1 GLN 51 HB2 -0.21 -0.02 0.08 -0.04 2.15 1.96 1xwyA1 GLN 51 HB3 -0.32 0.08 0.16 -0.04 2.02 1.90 1xwyA1 GLN 51 HG2 -1.14 -0.01 -0.25 -0.04 2.40 0.96 1xwyA1 GLN 51 HG3 -0.38 -0.04 0.04 -0.04 2.39 1.97 1xwyA1 GLN 51 HE21 -0.17 -0.05 -0.03 -0.04 6.97 6.68 1xwyA1 GLN 51 HE22 -0.41 -0.02 -0.04 -0.04 7.69 7.18 1xwyA1 TYR 52 H -0.00 0.43 -0.16 -0.55 8.29 8.01 1xwyA1 TYR 52 HA -0.03 0.11 1.01 -0.75 4.56 4.90 1xwyA1 TYR 52 HB2 -0.06 0.06 -0.01 -0.04 3.06 3.00 1xwyA1 TYR 52 HB3 0.02 0.01 -0.00 -0.04 2.98 2.97 1xwyA1 TYR 52 HD2 -0.06 0.14 -0.00 -0.04 7.15 7.19 1xwyA1 TYR 52 HE2 -0.07 -0.07 -0.05 -0.04 6.85 6.62 1xwyA1 SER 53 H 0.15 0.02 0.12 -0.55 8.46 8.20 1xwyA1 SER 53 HA -0.11 0.13 0.48 -0.75 4.49 4.24 1xwyA1 SER 53 HB2 -0.10 -0.00 0.09 -0.04 3.95 3.89 1xwyA1 SER 53 HB3 -0.02 0.01 0.11 -0.04 3.93 3.98 1xwyA1 SER 54 H -0.27 0.13 0.17 -0.55 8.46 7.94 1xwyA1 SER 54 HA -0.41 0.07 0.34 -0.75 4.49 3.74 1xwyA1 SER 54 HB2 -0.46 0.09 -0.16 -0.04 3.95 3.37 1xwyA1 SER 54 HB3 -0.03 0.04 0.02 -0.04 3.93 3.91 1xwyA1 CYS 55 H -0.71 0.30 -0.08 -0.55 8.50 7.46 1xwyA1 CYS 55 HA -0.04 0.13 1.10 -0.75 4.58 5.01 1xwyA1 CYS 55 HB2 -0.13 0.27 0.04 -0.04 2.97 3.11 1xwyA1 CYS 55 HB3 -0.08 -0.08 -0.04 -0.04 2.97 2.73 1xwyA1 TRP 56 H 0.25 0.54 0.44 -0.55 7.97 8.65 1xwyA1 TRP 56 HA -0.02 0.23 0.89 -0.75 4.62 4.97 1xwyA1 TRP 56 HB2 -0.03 -0.12 0.04 -0.04 3.23 3.07 1xwyA1 TRP 56 HB3 -0.06 0.16 0.22 -0.04 3.23 3.50 1xwyA1 TRP 56 HD1 0.01 0.22 0.06 -0.04 7.22 7.47 1xwyA1 TRP 56 HE1 0.05 0.00 -0.04 -0.04 10.20 10.17 1xwyA1 TRP 56 HE3 0.10 0.04 -0.23 -0.04 7.59 7.47 1xwyA1 TRP 56 HZ2 0.10 0.06 0.01 -0.04 7.44 7.57 1xwyA1 TRP 56 HZ3 0.16 0.00 -0.12 -0.04 7.13 7.13 1xwyA1 TRP 56 HH2 0.20 0.01 0.02 -0.04 7.19 7.38 1xwyA1 SER 57 H 0.14 0.74 0.33 -0.55 8.46 9.12 1xwyA1 SER 57 HA -0.04 0.08 0.91 -0.75 4.49 4.68 1xwyA1 SER 57 HB2 -0.02 0.02 0.04 -0.04 3.95 3.94 1xwyA1 SER 57 HB3 -0.01 0.01 -0.33 -0.04 3.93 3.56 1xwyA1 THR 58 H -0.10 0.33 0.28 -0.55 8.28 8.25 1xwyA1 THR 58 HA -0.04 0.28 0.91 -0.75 4.39 4.79 1xwyA1 THR 58 HB -0.08 0.08 -0.27 -0.04 4.32 4.01 1xwyA1 THR 58 HG23 -0.58 0.00 -0.30 -0.04 1.22 0.31 1xwyA1 ALA 59 H 0.04 0.56 0.34 -0.55 8.40 8.79 1xwyA1 ALA 59 HA 0.04 -0.04 0.87 -0.75 4.34 4.46 1xwyA1 ALA 59 HB3 0.05 0.03 -0.03 -0.04 1.41 1.41 1xwyA1 GLY 60 H 0.09 0.19 -0.01 -0.55 8.43 8.15 1xwyA1 GLY 60 HA2 0.19 0.08 0.22 -0.51 4.01 3.99 1xwyA1 GLY 60 HA3 0.13 -0.00 0.20 -0.51 4.01 3.83 1xwyA1 VAL 61 H 0.18 0.28 -0.06 -0.55 8.24 8.09 1xwyA1 VAL 61 HA 0.18 0.10 0.60 -0.75 4.13 4.25 1xwyA1 VAL 61 HB 0.36 0.03 -0.00 -0.04 2.12 2.47 1xwyA1 VAL 61 HG13 0.25 0.02 -0.23 -0.04 0.97 0.97 1xwyA1 VAL 61 HG23 0.40 -0.04 -0.29 -0.04 0.95 0.97 1xwyA1 HIS 62 H 0.21 0.61 0.16 -0.55 8.41 8.85 1xwyA1 HIS 62 HA -0.03 0.17 0.31 -0.75 4.63 4.33 1xwyA1 HIS 62 HB2 -0.01 0.07 0.16 -0.04 3.26 3.45 1xwyA1 HIS 62 HB3 0.00 -0.12 0.10 -0.04 3.20 3.14 1xwyA1 HIS 62 HD2 -0.15 0.05 -0.10 -0.04 6.97 6.73 1xwyA1 HIS 62 HE1 -1.84 -0.02 -0.08 -0.04 7.75 5.76 1xwyA1 PRO 63 HA 0.05 0.15 0.42 -0.51 4.44 4.54 1xwyA1 PRO 63 HB2 0.04 -0.06 -0.06 -0.04 2.28 2.16 1xwyA1 PRO 63 HB3 -0.09 0.28 0.02 -0.04 2.02 2.18 1xwyA1 PRO 63 HG2 -0.53 -0.03 -0.15 -0.04 2.03 1.27 1xwyA1 PRO 63 HG3 -0.23 0.03 -0.52 -0.04 2.03 1.27 1xwyA1 PRO 63 HD2 -1.24 0.11 -0.04 -0.04 3.68 2.47 1xwyA1 PRO 63 HD3 -0.33 0.14 -0.11 -0.04 3.65 3.31 1xwyA1 HIS 64 H 0.64 0.12 -0.37 -0.55 8.41 8.26 1xwyA1 HIS 64 HA 0.28 -0.02 0.26 -0.75 4.63 4.40 1xwyA1 HIS 64 HB2 0.10 0.00 -0.03 -0.04 3.26 3.30 1xwyA1 HIS 64 HB3 0.26 0.08 -0.06 -0.04 3.20 3.44 1xwyA1 HIS 64 HD2 0.16 -0.07 -0.11 -0.04 6.97 6.91 1xwyA1 HIS 64 HE1 0.07 0.05 -0.04 -0.04 7.75 7.78 1xwyA1 ASP 65 H 0.26 0.27 -0.36 -0.55 8.40 8.03 1xwyA1 ASP 65 HA 0.15 0.20 0.74 -0.75 4.63 4.96 1xwyA1 ASP 65 HB2 0.16 0.12 0.09 -0.04 2.71 3.04 1xwyA1 ASP 65 HB3 0.13 -0.06 0.17 -0.04 2.70 2.89 1xwyA1 SER 66 H 0.18 0.40 -0.42 -0.55 8.46 8.08 1xwyA1 SER 66 HA 0.23 0.06 0.28 -0.75 4.49 4.29 1xwyA1 SER 66 HB2 0.08 0.10 -0.02 -0.04 3.95 4.06 1xwyA1 SER 66 HB3 0.08 0.04 0.01 -0.04 3.93 4.03 1xwyA1 SER 67 H 0.15 0.15 -0.53 -0.55 8.46 7.69 1xwyA1 SER 67 HA 0.13 0.04 0.42 -0.75 4.49 4.33 1xwyA1 SER 67 HB2 0.08 0.03 0.08 -0.04 3.95 4.10 1xwyA1 SER 67 HB3 0.10 -0.06 0.13 -0.04 3.93 4.06 1xwyA1 GLN 68 H 0.16 0.51 -0.36 -0.55 8.47 8.23 1xwyA1 GLN 68 HA 0.07 0.15 0.60 -0.75 4.36 4.43 1xwyA1 GLN 68 HB2 0.11 0.07 0.08 -0.04 2.15 2.36 1xwyA1 GLN 68 HB3 0.05 -0.07 0.14 -0.04 2.02 2.09 1xwyA1 GLN 68 HG2 0.09 0.02 0.04 -0.04 2.40 2.50 1xwyA1 GLN 68 HG3 0.06 -0.07 0.05 -0.04 2.39 2.38 1xwyA1 GLN 68 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1xwyA1 GLN 68 HE22 0.03 -0.05 0.02 -0.04 7.69 7.65 1xwyA1 TRP 69 H 0.32 0.43 -0.41 -0.55 7.97 7.76 1xwyA1 TRP 69 HA 0.03 -0.08 0.42 -0.75 4.62 4.24 1xwyA1 TRP 69 HB2 0.05 -0.04 0.14 -0.04 3.23 3.34 1xwyA1 TRP 69 HB3 0.04 0.08 0.15 -0.04 3.23 3.47 1xwyA1 TRP 69 HD1 0.03 -0.03 -0.29 -0.04 7.22 6.89 1xwyA1 TRP 69 HE1 0.01 -0.00 -0.13 -0.04 10.20 10.04 1xwyA1 TRP 69 HE3 0.04 -0.06 -0.06 -0.04 7.59 7.48 1xwyA1 TRP 69 HZ2 -0.00 0.04 -0.07 -0.04 7.44 7.37 1xwyA1 TRP 69 HZ3 0.03 -0.06 -0.13 -0.04 7.13 6.93 1xwyA1 TRP 69 HH2 0.00 0.07 -0.12 -0.04 7.19 7.10 1xwyA1 GLN 70 H -0.65 0.09 0.30 -0.55 8.47 7.66 1xwyA1 GLN 70 HA -0.07 0.26 0.79 -0.75 4.36 4.58 1xwyA1 GLN 70 HB2 -0.18 -0.12 0.06 -0.04 2.15 1.87 1xwyA1 GLN 70 HB3 -0.09 -0.10 0.18 -0.04 2.02 1.97 1xwyA1 GLN 70 HG2 -0.01 0.10 -0.09 -0.04 2.40 2.36 1xwyA1 GLN 70 HG3 -0.04 0.19 -0.51 -0.04 2.39 1.99 1xwyA1 GLN 70 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 1xwyA1 GLN 70 HE22 -0.02 0.14 -0.01 -0.04 7.69 7.75 1xwyA1 ALA 71 H -0.09 0.23 0.18 -0.55 8.40 8.18 1xwyA1 ALA 71 HA -0.10 0.14 0.45 -0.75 4.34 4.08 1xwyA1 ALA 71 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 1xwyA1 ALA 72 H -0.13 0.11 -0.08 -0.55 8.40 7.74 1xwyA1 ALA 72 HA -0.10 0.12 0.40 -0.75 4.34 4.01 1xwyA1 ALA 72 HB3 -0.09 0.03 0.05 -0.04 1.41 1.37 1xwyA1 THR 73 H -0.37 0.10 -0.46 -0.55 8.28 7.01 1xwyA1 THR 73 HA -0.26 0.05 0.43 -0.75 4.39 3.86 1xwyA1 THR 73 HB -1.31 0.17 0.16 -0.04 4.32 3.30 1xwyA1 THR 73 HG23 -0.36 -0.01 -0.08 -0.04 1.22 0.74 1xwyA1 GLU 74 H -0.59 0.34 -0.12 -0.55 8.60 7.68 1xwyA1 GLU 74 HA -0.18 0.04 0.33 -0.75 4.29 3.73 1xwyA1 GLU 74 HB2 -0.07 -0.02 0.12 -0.04 2.09 2.08 1xwyA1 GLU 74 HB3 -0.09 0.17 0.19 -0.04 1.99 2.22 1xwyA1 GLU 74 HG2 0.07 0.02 -0.18 -0.04 2.34 2.20 1xwyA1 GLU 74 HG3 0.26 0.02 0.02 -0.04 2.34 2.59 1xwyA1 GLU 75 H -0.12 0.32 -0.18 -0.55 8.60 8.08 1xwyA1 GLU 75 HA -0.02 0.08 0.43 -0.75 4.29 4.03 1xwyA1 GLU 75 HB2 -0.06 0.05 0.12 -0.04 2.09 2.16 1xwyA1 GLU 75 HB3 -0.03 0.01 0.00 -0.04 1.99 1.93 1xwyA1 GLU 75 HG2 -0.02 0.03 0.03 -0.04 2.34 2.33 1xwyA1 GLU 75 HG3 -0.05 0.09 0.05 -0.04 2.34 2.39 1xwyA1 ALA 76 H -0.10 0.42 -0.17 -0.55 8.40 8.01 1xwyA1 ALA 76 HA -0.03 0.03 0.40 -0.75 4.34 3.99 1xwyA1 ALA 76 HB3 -0.06 0.01 0.11 -0.04 1.41 1.42 1xwyA1 ILE 77 H -0.05 0.51 -0.22 -0.55 8.25 7.95 1xwyA1 ILE 77 HA 0.03 -0.00 0.41 -0.75 4.18 3.87 1xwyA1 ILE 77 HB 0.09 0.12 0.08 -0.04 1.89 2.13 1xwyA1 ILE 77 HG12 0.12 -0.06 -0.19 -0.04 1.49 1.32 1xwyA1 ILE 77 HG13 0.02 -0.08 -0.09 -0.04 1.21 1.02 1xwyA1 ILE 77 HG23 0.13 0.01 -0.21 -0.04 0.93 0.81 1xwyA1 ILE 77 HD13 0.15 -0.01 -0.23 -0.04 0.88 0.75 1xwyA1 ILE 78 H 0.02 0.45 -0.11 -0.55 8.25 8.06 1xwyA1 ILE 78 HA 0.04 0.09 0.39 -0.75 4.18 3.95 1xwyA1 ILE 78 HB 0.02 0.04 0.19 -0.04 1.89 2.10 1xwyA1 ILE 78 HG12 0.05 0.03 0.03 -0.04 1.49 1.57 1xwyA1 ILE 78 HG13 0.06 0.11 0.10 -0.04 1.21 1.43 1xwyA1 ILE 78 HG23 0.03 0.00 -0.13 -0.04 0.93 0.79 1xwyA1 ILE 78 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 1xwyA1 GLU 79 H 0.01 0.52 -0.11 -0.55 8.60 8.47 1xwyA1 GLU 79 HA 0.01 0.04 0.39 -0.75 4.29 3.98 1xwyA1 GLU 79 HB2 0.00 -0.03 0.09 -0.04 2.09 2.12 1xwyA1 GLU 79 HB3 -0.00 0.06 0.14 -0.04 1.99 2.15 1xwyA1 GLU 79 HG2 0.00 0.01 -0.20 -0.04 2.34 2.11 1xwyA1 GLU 79 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 1xwyA1 LEU 80 H 0.01 0.46 -0.21 -0.55 8.37 8.09 1xwyA1 LEU 80 HA 0.02 -0.03 0.42 -0.75 4.35 4.00 1xwyA1 LEU 80 HB2 0.02 0.08 0.18 -0.04 1.64 1.89 1xwyA1 LEU 80 HB3 0.03 0.02 -0.12 -0.04 1.64 1.53 1xwyA1 LEU 80 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 1xwyA1 LEU 80 HD13 0.02 -0.04 -0.14 -0.04 0.93 0.73 1xwyA1 LEU 80 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1xwyA1 ALA 81 H 0.04 0.51 -0.20 -0.55 8.40 8.20 1xwyA1 ALA 81 HA 0.05 0.02 0.36 -0.75 4.34 4.02 1xwyA1 ALA 81 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 1xwyA1 ALA 82 H 0.03 0.26 -0.45 -0.55 8.40 7.70 1xwyA1 ALA 82 HA 0.04 0.10 0.45 -0.75 4.34 4.16 1xwyA1 ALA 82 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1xwyA1 GLN 83 H 0.03 0.31 -0.28 -0.55 8.47 7.98 1xwyA1 GLN 83 HA 0.03 0.00 0.48 -0.75 4.36 4.11 1xwyA1 GLN 83 HB2 0.03 0.10 0.15 -0.04 2.15 2.39 1xwyA1 GLN 83 HB3 0.02 -0.14 0.09 -0.04 2.02 1.95 1xwyA1 GLN 83 HG2 0.02 0.12 0.14 -0.04 2.40 2.64 1xwyA1 GLN 83 HG3 0.01 -0.11 0.08 -0.04 2.39 2.33 1xwyA1 GLN 83 HE21 -0.00 -0.04 0.00 -0.04 6.97 6.89 1xwyA1 GLN 83 HE22 0.00 -0.05 0.00 -0.04 7.69 7.60 1xwyA1 PRO 84 HA 0.09 0.19 0.41 -0.51 4.44 4.63 1xwyA1 PRO 84 HB2 0.05 -0.04 0.05 -0.04 2.28 2.29 1xwyA1 PRO 84 HB3 0.08 0.03 0.10 -0.04 2.02 2.19 1xwyA1 PRO 84 HG2 0.03 -0.04 0.11 -0.04 2.03 2.09 1xwyA1 PRO 84 HG3 0.04 0.09 0.13 -0.04 2.03 2.26 1xwyA1 PRO 84 HD2 0.02 -0.01 0.23 -0.04 3.68 3.88 1xwyA1 PRO 84 HD3 0.03 0.16 0.29 -0.04 3.65 4.09 1xwyA1 GLU 85 H 0.04 0.01 -0.19 -0.55 8.60 7.91 1xwyA1 GLU 85 HA 0.09 0.13 0.46 -0.75 4.29 4.22 1xwyA1 GLU 85 HB2 0.00 -0.05 0.00 -0.04 2.09 2.01 1xwyA1 GLU 85 HB3 -0.03 -0.09 -0.01 -0.04 1.99 1.82 1xwyA1 GLU 85 HG2 -0.09 -0.02 -0.24 -0.04 2.34 1.94 1xwyA1 GLU 85 HG3 -0.15 0.11 -0.05 -0.04 2.34 2.21 1xwyA1 VAL 86 H 0.08 0.28 -0.40 -0.55 8.24 7.65 1xwyA1 VAL 86 HA 0.07 0.07 0.63 -0.75 4.13 4.15 1xwyA1 VAL 86 HB 0.05 0.27 0.13 -0.04 2.12 2.53 1xwyA1 VAL 86 HG13 0.04 -0.06 -0.26 -0.04 0.97 0.66 1xwyA1 VAL 86 HG23 0.03 -0.08 -0.13 -0.04 0.95 0.73 1xwyA1 VAL 87 H 0.06 0.33 0.35 -0.55 8.24 8.43 1xwyA1 VAL 87 HA 0.08 0.35 1.00 -0.75 4.13 4.81 1xwyA1 VAL 87 HB 0.05 0.10 0.16 -0.04 2.12 2.38 1xwyA1 VAL 87 HG13 0.05 0.02 -0.16 -0.04 0.97 0.83 1xwyA1 VAL 87 HG23 -0.21 -0.04 -0.09 -0.04 0.95 0.56 1xwyA1 ALA 88 H 0.04 0.17 0.16 -0.55 8.40 8.23 1xwyA1 ALA 88 HA 0.14 0.33 0.65 -0.75 4.34 4.71 1xwyA1 ALA 88 HB3 0.22 -0.03 -0.24 -0.04 1.41 1.32 1xwyA1 ILE 89 H 0.11 0.71 0.26 -0.55 8.25 8.78 1xwyA1 ILE 89 HA 0.08 0.26 0.91 -0.75 4.18 4.68 1xwyA1 ILE 89 HB 0.06 0.05 0.13 -0.04 1.89 2.09 1xwyA1 ILE 89 HG12 0.06 0.08 -0.13 -0.04 1.49 1.46 1xwyA1 ILE 89 HG13 0.04 -0.03 -0.10 -0.04 1.21 1.09 1xwyA1 ILE 89 HG23 0.06 -0.01 -0.04 -0.04 0.93 0.89 1xwyA1 ILE 89 HD13 0.07 0.00 -0.06 -0.04 0.88 0.85 1xwyA1 GLY 90 H 0.10 0.60 -0.06 -0.55 8.43 8.53 1xwyA1 GLY 90 HA2 0.14 -0.05 -0.14 -0.51 4.01 3.44 1xwyA1 GLY 90 HA3 0.21 0.26 0.72 -0.51 4.01 4.69 1xwyA1 GLU 91 H 0.13 0.37 0.05 -0.55 8.60 8.60 1xwyA1 GLU 91 HA 0.32 0.38 0.34 -0.75 4.29 4.58 1xwyA1 GLU 91 HB2 0.29 0.02 -0.02 -0.04 2.09 2.33 1xwyA1 GLU 91 HB3 0.22 -0.11 0.01 -0.04 1.99 2.07 1xwyA1 GLU 91 HG2 0.06 -0.04 -0.27 -0.04 2.34 2.05 1xwyA1 GLU 91 HG3 0.21 0.09 -0.26 -0.04 2.34 2.34 1xwyA1 CYS 92 H 0.12 0.66 0.42 -0.55 8.50 9.14 1xwyA1 CYS 92 HA -0.03 0.19 0.71 -0.75 4.58 4.70 1xwyA1 CYS 92 HB2 0.14 -0.02 0.13 -0.04 2.97 3.17 1xwyA1 CYS 92 HB3 0.09 -0.04 -0.14 -0.04 2.97 2.83 1xwyA1 GLY 93 H -0.24 0.29 0.22 -0.55 8.43 8.16 1xwyA1 GLY 93 HA2 -1.30 0.07 0.33 -0.51 4.01 2.59 1xwyA1 GLY 93 HA3 -0.36 0.36 1.01 -0.51 4.01 4.50 1xwyA1 LEU 94 H -0.44 0.51 0.33 -0.55 8.37 8.23 1xwyA1 LEU 94 HA -0.24 0.16 0.87 -0.75 4.35 4.39 1xwyA1 LEU 94 HB2 -0.48 -0.08 0.02 -0.04 1.64 1.06 1xwyA1 LEU 94 HB3 -0.81 -0.03 -0.03 -0.04 1.64 0.73 1xwyA1 LEU 94 HG -0.39 0.00 -0.37 -0.04 1.64 0.84 1xwyA1 LEU 94 HD13 -0.08 0.01 -0.14 -0.04 0.93 0.68 1xwyA1 LEU 94 HD23 -0.00 0.07 -0.10 -0.04 0.89 0.82 1xwyA1 ASP 95 H -0.07 0.27 0.01 -0.55 8.40 8.06 1xwyA1 ASP 95 HA -0.14 0.16 0.86 -0.75 4.63 4.75 1xwyA1 ASP 95 HB2 0.20 0.10 -0.19 -0.04 2.71 2.78 1xwyA1 ASP 95 HB3 0.18 -0.02 0.11 -0.04 2.70 2.92 1xwyA1 PHE 96 H -0.06 0.59 0.08 -0.55 8.34 8.40 1xwyA1 PHE 96 HA -0.03 0.15 0.74 -0.75 4.62 4.72 1xwyA1 PHE 96 HB2 -0.04 0.26 0.08 -0.04 3.15 3.41 1xwyA1 PHE 96 HB3 -0.02 0.05 0.23 -0.04 3.06 3.28 1xwyA1 PHE 96 HD2 -0.01 0.07 -0.13 -0.04 7.28 7.17 1xwyA1 PHE 96 HE2 0.01 -0.01 0.01 -0.04 7.38 7.36 1xwyA1 PHE 96 HZ 0.03 0.06 -0.00 -0.04 7.32 7.37 1xwyA1 ASN 97 H 0.03 -0.12 -0.36 -0.55 8.53 7.54 1xwyA1 ASN 97 HA -0.00 0.23 0.71 -0.75 4.76 4.95 1xwyA1 ASN 97 HB2 -0.03 -0.03 -0.08 -0.04 2.88 2.70 1xwyA1 ASN 97 HB3 -0.04 -0.13 0.05 -0.04 2.79 2.63 1xwyA1 ASN 97 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.98 1xwyA1 ASN 97 HD22 -0.03 -0.04 -0.02 -0.04 7.74 7.60 1xwyA1 ARG 98 H -0.10 -0.08 -0.02 -0.55 8.46 7.71 1xwyA1 ARG 98 HA -0.36 0.20 0.46 -0.75 4.34 3.89 1xwyA1 ARG 98 HB2 -0.65 -0.11 0.06 -0.04 1.90 1.16 1xwyA1 ARG 98 HB3 -2.15 0.07 -0.01 -0.04 1.80 -0.33 1xwyA1 ARG 98 HG2 -0.10 -0.11 0.02 -0.04 1.67 1.44 1xwyA1 ARG 98 HG3 -0.28 0.01 -0.01 -0.04 1.67 1.35 1xwyA1 ARG 98 HD2 -0.32 0.07 -0.02 -0.04 3.22 2.90 1xwyA1 ARG 98 HD3 -0.16 0.01 -0.13 -0.04 3.22 2.90 1xwyA1 ASN 99 H -0.08 0.11 -0.08 -0.55 8.53 7.93 1xwyA1 ASN 99 HA 0.05 0.09 0.36 -0.75 4.76 4.51 1xwyA1 ASN 99 HB2 -0.03 0.20 -0.18 -0.04 2.88 2.83 1xwyA1 ASN 99 HB3 0.01 -0.03 0.13 -0.04 2.79 2.85 1xwyA1 ASN 99 HD21 -0.01 0.25 -0.22 -0.04 7.03 7.01 1xwyA1 ASN 99 HD22 -0.03 0.11 -0.38 -0.04 7.74 7.40 1xwyA1 PHE 100 H -0.10 -0.05 -0.16 -0.55 8.34 7.47 1xwyA1 PHE 100 HA -0.02 0.15 0.45 -0.75 4.62 4.45 1xwyA1 PHE 100 HB2 -0.04 -0.12 0.10 -0.04 3.15 3.05 1xwyA1 PHE 100 HB3 -0.04 0.06 0.11 -0.04 3.06 3.16 1xwyA1 PHE 100 HD2 -0.56 0.02 -0.06 -0.04 7.28 6.64 1xwyA1 PHE 100 HE2 -0.25 0.01 -0.02 -0.04 7.38 7.07 1xwyA1 PHE 100 HZ -0.12 0.01 -0.02 -0.04 7.32 7.15 1xwyA1 SER 101 H 0.18 0.13 -0.21 -0.55 8.46 8.01 1xwyA1 SER 101 HA 0.12 0.14 0.65 -0.75 4.49 4.64 1xwyA1 SER 101 HB2 0.17 0.10 -0.01 -0.04 3.95 4.16 1xwyA1 SER 101 HB3 0.13 -0.07 -0.02 -0.04 3.93 3.92 1xwyA1 THR 102 H 0.08 0.11 0.11 -0.55 8.28 8.03 1xwyA1 THR 102 HA 0.03 0.27 0.50 -0.75 4.39 4.43 1xwyA1 THR 102 HB 0.01 0.05 0.15 -0.04 4.32 4.48 1xwyA1 THR 102 HG23 0.03 0.05 0.06 -0.04 1.22 1.32 1xwyA1 PRO 103 HA 0.19 0.05 0.40 -0.51 4.44 4.57 1xwyA1 PRO 103 HB2 -0.13 0.05 0.06 -0.04 2.28 2.22 1xwyA1 PRO 103 HB3 -0.45 0.04 0.10 -0.04 2.02 1.67 1xwyA1 PRO 103 HG2 -0.31 0.10 0.11 -0.04 2.03 1.90 1xwyA1 PRO 103 HG3 -0.45 0.07 0.13 -0.04 2.03 1.74 1xwyA1 PRO 103 HD2 -0.06 0.10 0.23 -0.04 3.68 3.90 1xwyA1 PRO 103 HD3 -0.06 0.23 0.27 -0.04 3.65 4.05 1xwyA1 GLU 104 H 0.02 0.13 -0.25 -0.55 8.60 7.95 1xwyA1 GLU 104 HA 0.05 0.11 0.42 -0.75 4.29 4.12 1xwyA1 GLU 104 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 1xwyA1 GLU 104 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 1xwyA1 GLU 104 HG2 0.04 0.02 -0.16 -0.04 2.34 2.20 1xwyA1 GLU 104 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 1xwyA1 GLU 105 H 0.06 0.06 -0.23 -0.55 8.60 7.95 1xwyA1 GLU 105 HA 0.08 0.13 0.46 -0.75 4.29 4.19 1xwyA1 GLU 105 HB2 0.09 0.02 0.08 -0.04 2.09 2.24 1xwyA1 GLU 105 HB3 0.11 0.03 -0.21 -0.04 1.99 1.88 1xwyA1 GLU 105 HG2 0.09 0.13 0.05 -0.04 2.34 2.57 1xwyA1 GLU 105 HG3 0.07 -0.07 0.04 -0.04 2.34 2.34 1xwyA1 GLN 106 H 0.11 0.55 -0.22 -0.55 8.47 8.36 1xwyA1 GLN 106 HA 0.07 0.01 0.37 -0.75 4.36 4.05 1xwyA1 GLN 106 HB2 0.23 0.08 0.15 -0.04 2.15 2.56 1xwyA1 GLN 106 HB3 0.10 -0.01 0.07 -0.04 2.02 2.13 1xwyA1 GLN 106 HG2 0.13 0.02 0.02 -0.04 2.40 2.53 1xwyA1 GLN 106 HG3 0.16 0.16 -0.26 -0.04 2.39 2.41 1xwyA1 GLN 106 HE21 0.29 0.23 0.05 -0.04 6.97 7.50 1xwyA1 GLN 106 HE22 0.18 0.42 -0.12 -0.04 7.69 8.13 1xwyA1 GLU 107 H 0.11 0.59 -0.06 -0.55 8.60 8.70 1xwyA1 GLU 107 HA 0.14 0.01 0.40 -0.75 4.29 4.09 1xwyA1 GLU 107 HB2 0.08 0.06 0.13 -0.04 2.09 2.31 1xwyA1 GLU 107 HB3 0.08 0.01 0.02 -0.04 1.99 2.06 1xwyA1 GLU 107 HG2 0.20 -0.07 0.01 -0.04 2.34 2.44 1xwyA1 GLU 107 HG3 0.19 0.28 0.12 -0.04 2.34 2.89 1xwyA1 ARG 108 H 0.02 0.40 -0.24 -0.55 8.46 8.08 1xwyA1 ARG 108 HA -0.06 0.03 0.41 -0.75 4.34 3.96 1xwyA1 ARG 108 HB2 0.02 0.01 0.12 -0.04 1.90 2.01 1xwyA1 ARG 108 HB3 0.00 0.13 0.18 -0.04 1.80 2.08 1xwyA1 ARG 108 HG2 -0.09 -0.00 -0.32 -0.04 1.67 1.22 1xwyA1 ARG 108 HG3 0.02 -0.04 -0.02 -0.04 1.67 1.59 1xwyA1 ARG 108 HD2 0.16 0.05 0.01 -0.04 3.22 3.40 1xwyA1 ARG 108 HD3 0.23 -0.03 -0.05 -0.04 3.22 3.33 1xwyA1 ALA 109 H -0.16 0.47 -0.07 -0.55 8.40 8.10 1xwyA1 ALA 109 HA -1.42 0.02 0.45 -0.75 4.34 2.64 1xwyA1 ALA 109 HB3 -0.22 0.02 0.11 -0.04 1.41 1.28 1xwyA1 PHE 110 H -0.03 0.59 -0.08 -0.55 8.34 8.26 1xwyA1 PHE 110 HA -0.25 -0.02 0.47 -0.75 4.62 4.06 1xwyA1 PHE 110 HB2 -0.11 0.11 0.18 -0.04 3.15 3.30 1xwyA1 PHE 110 HB3 -0.13 0.05 0.16 -0.04 3.06 3.09 1xwyA1 PHE 110 HD2 -0.11 -0.03 -0.03 -0.04 7.28 7.07 1xwyA1 PHE 110 HE2 -0.18 0.05 -0.11 -0.04 7.38 7.10 1xwyA1 PHE 110 HZ -0.52 0.04 -0.10 -0.04 7.32 6.71 1xwyA1 VAL 111 H -0.20 0.65 -0.00 -0.55 8.24 8.13 1xwyA1 VAL 111 HA -0.69 0.06 0.41 -0.75 4.13 3.16 1xwyA1 VAL 111 HB -0.16 0.09 0.17 -0.04 2.12 2.18 1xwyA1 VAL 111 HG13 -0.09 -0.00 -0.10 -0.04 0.97 0.73 1xwyA1 VAL 111 HG23 -0.11 0.01 0.06 -0.04 0.95 0.86 1xwyA1 ALA 112 H -0.40 0.52 -0.20 -0.55 8.40 7.78 1xwyA1 ALA 112 HA -0.16 0.02 0.37 -0.75 4.34 3.81 1xwyA1 ALA 112 HB3 -0.34 0.01 0.09 -0.04 1.41 1.13 1xwyA1 GLN 113 H -0.44 0.41 -0.31 -0.55 8.47 7.58 1xwyA1 GLN 113 HA -0.09 0.03 0.56 -0.75 4.36 4.11 1xwyA1 GLN 113 HB2 -0.16 0.10 0.16 -0.04 2.15 2.20 1xwyA1 GLN 113 HB3 -0.05 -0.01 -0.03 -0.04 2.02 1.88 1xwyA1 GLN 113 HG2 0.07 -0.02 -0.00 -0.04 2.40 2.40 1xwyA1 GLN 113 HG3 -0.56 0.08 0.02 -0.04 2.39 1.89 1xwyA1 GLN 113 HE21 -0.03 0.35 0.07 -0.04 6.97 7.31 1xwyA1 GLN 113 HE22 -0.40 0.29 -0.18 -0.04 7.69 7.36 1xwyA1 LEU 114 H -0.58 0.50 -0.02 -0.55 8.37 7.72 1xwyA1 LEU 114 HA -0.42 0.06 0.44 -0.75 4.35 3.67 1xwyA1 LEU 114 HB2 -1.31 0.07 0.21 -0.04 1.64 0.56 1xwyA1 LEU 114 HB3 -1.76 0.03 -0.00 -0.04 1.64 -0.14 1xwyA1 LEU 114 HG -0.62 0.02 0.00 -0.04 1.64 1.01 1xwyA1 LEU 114 HD13 -0.70 0.09 -0.03 -0.04 0.93 0.25 1xwyA1 LEU 114 HD23 -1.20 -0.02 -0.11 -0.04 0.89 -0.48 1xwyA1 ARG 115 H -0.67 0.50 -0.26 -0.55 8.46 7.47 1xwyA1 ARG 115 HA -0.30 0.04 0.38 -0.75 4.34 3.71 1xwyA1 ARG 115 HB2 -0.36 0.07 0.11 -0.04 1.90 1.69 1xwyA1 ARG 115 HB3 -0.14 0.14 0.14 -0.04 1.80 1.89 1xwyA1 ARG 115 HG2 0.05 -0.01 -0.09 -0.04 1.67 1.59 1xwyA1 ARG 115 HG3 0.21 -0.00 0.05 -0.04 1.67 1.88 1xwyA1 ARG 115 HD2 0.16 -0.02 -0.02 -0.04 3.22 3.31 1xwyA1 ARG 115 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 1xwyA1 ILE 116 H -0.12 0.39 -0.11 -0.55 8.25 7.86 1xwyA1 ILE 116 HA 0.03 -0.00 0.45 -0.75 4.18 3.90 1xwyA1 ILE 116 HB 0.02 0.09 0.17 -0.04 1.89 2.13 1xwyA1 ILE 116 HG12 0.09 0.33 0.13 -0.04 1.49 2.00 1xwyA1 ILE 116 HG13 0.19 -0.10 0.01 -0.04 1.21 1.26 1xwyA1 ILE 116 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.78 1xwyA1 ILE 116 HD13 0.10 -0.04 -0.00 -0.04 0.88 0.90 1xwyA1 ALA 117 H -0.08 0.54 -0.16 -0.55 8.40 8.15 1xwyA1 ALA 117 HA 0.02 0.01 0.35 -0.75 4.34 3.96 1xwyA1 ALA 117 HB3 -0.02 0.09 0.08 -0.04 1.41 1.51 1xwyA1 ALA 118 H -0.01 0.41 -0.17 -0.55 8.40 8.08 1xwyA1 ALA 118 HA 0.09 0.23 0.56 -0.75 4.34 4.47 1xwyA1 ALA 118 HB3 0.26 -0.02 0.10 -0.04 1.41 1.71 1xwyA1 ASP 119 H 0.06 0.49 -0.07 -0.55 8.40 8.33 1xwyA1 ASP 119 HA 0.06 -0.02 0.40 -0.75 4.63 4.32 1xwyA1 ASP 119 HB2 0.05 0.13 0.23 -0.04 2.71 3.08 1xwyA1 ASP 119 HB3 0.05 -0.08 0.02 -0.04 2.70 2.65 1xwyA1 LEU 120 H 0.04 0.44 -0.21 -0.55 8.37 8.09 1xwyA1 LEU 120 HA 0.04 0.06 0.61 -0.75 4.35 4.30 1xwyA1 LEU 120 HB2 0.04 0.02 0.00 -0.04 1.64 1.66 1xwyA1 LEU 120 HB3 0.04 0.04 0.02 -0.04 1.64 1.70 1xwyA1 LEU 120 HG 0.04 -0.00 -0.01 -0.04 1.64 1.63 1xwyA1 LEU 120 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1xwyA1 LEU 120 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1xwyA1 ASN 121 H 0.04 0.24 -0.42 -0.55 8.53 7.85 1xwyA1 ASN 121 HA 0.04 0.08 0.44 -0.75 4.76 4.55 1xwyA1 ASN 121 HB2 0.03 -0.05 -0.11 -0.04 2.88 2.71 1xwyA1 ASN 121 HB3 0.03 0.15 0.18 -0.04 2.79 3.11 1xwyA1 ASN 121 HD21 0.01 -0.06 0.05 -0.04 7.03 6.99 1xwyA1 ASN 121 HD22 0.02 -0.02 0.10 -0.04 7.74 7.79 1xwyA1 MET 122 H 0.04 0.51 0.17 -0.55 8.47 8.63 1xwyA1 MET 122 HA 0.04 0.27 0.89 -0.75 4.52 4.97 1xwyA1 MET 122 HB2 0.05 -0.19 -0.01 -0.04 2.15 1.96 1xwyA1 MET 122 HB3 0.07 0.02 -0.01 -0.04 2.03 2.08 1xwyA1 MET 122 HG2 0.05 0.13 -0.05 -0.04 2.63 2.72 1xwyA1 MET 122 HG3 0.04 0.12 -0.49 -0.04 2.56 2.18 1xwyA1 MET 122 HE3 0.05 -0.07 -0.14 -0.04 2.10 1.90 1xwyA1 PRO 123 HA 0.02 0.21 0.67 -0.51 4.44 4.83 1xwyA1 PRO 123 HB2 -0.09 -0.13 -0.15 -0.04 2.28 1.87 1xwyA1 PRO 123 HB3 -0.13 0.11 -0.02 -0.04 2.02 1.94 1xwyA1 PRO 123 HG2 0.20 -0.17 0.08 -0.04 2.03 2.10 1xwyA1 PRO 123 HG3 -0.05 0.16 0.01 -0.04 2.03 2.11 1xwyA1 PRO 123 HD2 0.09 0.22 0.33 -0.04 3.68 4.28 1xwyA1 PRO 123 HD3 0.01 0.24 0.23 -0.04 3.65 4.09 1xwyA1 VAL 124 H 0.06 0.38 0.37 -0.55 8.24 8.50 1xwyA1 VAL 124 HA 0.13 0.28 1.10 -0.75 4.13 4.89 1xwyA1 VAL 124 HB 0.12 -0.08 -0.02 -0.04 2.12 2.11 1xwyA1 VAL 124 HG13 -0.00 0.02 -0.07 -0.04 0.97 0.88 1xwyA1 VAL 124 HG23 0.07 0.00 0.06 -0.04 0.95 1.05 1xwyA1 PHE 125 H 0.27 0.73 0.23 -0.55 8.34 9.02 1xwyA1 PHE 125 HA 0.12 0.11 0.72 -0.75 4.62 4.81 1xwyA1 PHE 125 HB2 0.11 0.11 -0.22 -0.04 3.15 3.11 1xwyA1 PHE 125 HB3 0.04 -0.13 -0.08 -0.04 3.06 2.85 1xwyA1 PHE 125 HD2 0.03 -0.03 -0.18 -0.04 7.28 7.06 1xwyA1 PHE 125 HE2 -0.29 -0.03 -0.14 -0.04 7.38 6.88 1xwyA1 PHE 125 HZ -0.26 -0.10 -0.11 -0.04 7.32 6.81 1xwyA1 MET 126 H -0.07 0.66 0.33 -0.55 8.47 8.84 1xwyA1 MET 126 HA 0.08 0.24 1.36 -0.75 4.52 5.45 1xwyA1 MET 126 HB2 0.19 -0.04 -0.04 -0.04 2.15 2.21 1xwyA1 MET 126 HB3 0.22 -0.03 0.06 -0.04 2.03 2.23 1xwyA1 MET 126 HG2 0.24 -0.00 -0.35 -0.04 2.63 2.48 1xwyA1 MET 126 HG3 0.16 0.11 -0.31 -0.04 2.56 2.49 1xwyA1 MET 126 HE3 0.22 0.02 -0.27 -0.04 2.10 2.03 1xwyA1 HIS 127 H -0.04 0.68 0.42 -0.55 8.41 8.93 1xwyA1 HIS 127 HA -0.21 0.20 0.78 -0.75 4.63 4.64 1xwyA1 HIS 127 HB2 -0.03 0.03 -0.15 -0.04 3.26 3.07 1xwyA1 HIS 127 HB3 -0.33 -0.02 -0.10 -0.04 3.20 2.71 1xwyA1 HIS 127 HD2 -0.42 -0.07 -0.45 -0.04 6.97 5.98 1xwyA1 HIS 127 HE1 -0.07 0.01 -0.09 -0.04 7.75 7.56 1xwyA1 CYS 128 H -0.70 0.34 0.13 -0.55 8.50 7.71 1xwyA1 CYS 128 HA -0.72 0.24 0.84 -0.75 4.58 4.18 1xwyA1 CYS 128 HB2 -1.80 0.13 -0.11 -0.04 2.97 1.14 1xwyA1 CYS 128 HB3 -0.73 0.03 0.04 -0.04 2.97 2.27 1xwyA1 ARG 129 H -0.47 0.49 0.19 -0.55 8.46 8.13 1xwyA1 ARG 129 HA -0.33 0.18 0.86 -0.75 4.34 4.29 1xwyA1 ARG 129 HB2 -0.42 0.11 -0.12 -0.04 1.90 1.43 1xwyA1 ARG 129 HB3 -0.15 -0.17 0.17 -0.04 1.80 1.61 1xwyA1 ARG 129 HG2 -0.12 -0.02 -0.13 -0.04 1.67 1.36 1xwyA1 ARG 129 HG3 -0.19 0.09 0.07 -0.04 1.67 1.60 1xwyA1 ARG 129 HD2 0.02 -0.13 -0.01 -0.04 3.22 3.06 1xwyA1 ARG 129 HD3 -0.05 0.04 -0.03 -0.04 3.22 3.14 1xwyA1 ASP 130 H -0.18 0.23 0.11 -0.55 8.40 8.01 1xwyA1 ASP 130 HA -0.07 0.05 0.33 -0.75 4.63 4.20 1xwyA1 ASP 130 HB2 -0.01 0.01 -0.23 -0.04 2.71 2.44 1xwyA1 ASP 130 HB3 0.02 0.11 0.15 -0.04 2.70 2.94 1xwyA1 ALA 131 H -0.17 0.01 -0.27 -0.55 8.40 7.42 1xwyA1 ALA 131 HA -0.03 0.24 0.68 -0.75 4.34 4.47 1xwyA1 ALA 131 HB3 -0.70 0.02 -0.13 -0.04 1.41 0.56 1xwyA1 HIS 132 H 0.02 0.07 0.01 -0.55 8.41 7.97 1xwyA1 HIS 132 HA 0.00 0.11 0.26 -0.75 4.63 4.24 1xwyA1 HIS 132 HB2 -0.06 -0.03 0.10 -0.04 3.26 3.24 1xwyA1 HIS 132 HB3 -0.01 -0.01 0.09 -0.04 3.20 3.23 1xwyA1 HIS 132 HD2 0.04 0.01 -0.16 -0.04 6.97 6.81 1xwyA1 HIS 132 HE1 0.11 0.17 -0.00 -0.04 7.75 7.98 1xwyA1 GLU 133 H 0.11 0.07 -0.17 -0.55 8.60 8.07 1xwyA1 GLU 133 HA -0.01 0.13 0.36 -0.75 4.29 4.01 1xwyA1 GLU 133 HB2 0.09 -0.06 0.08 -0.04 2.09 2.15 1xwyA1 GLU 133 HB3 0.07 0.06 -0.03 -0.04 1.99 2.05 1xwyA1 GLU 133 HG2 0.06 0.05 -0.01 -0.04 2.34 2.39 1xwyA1 GLU 133 HG3 0.05 0.06 0.01 -0.04 2.34 2.42 1xwyA1 ARG 134 H 0.08 0.06 -0.12 -0.55 8.46 7.93 1xwyA1 ARG 134 HA 0.07 0.11 0.42 -0.75 4.34 4.18 1xwyA1 ARG 134 HB2 0.20 -0.01 0.09 -0.04 1.90 2.14 1xwyA1 ARG 134 HB3 0.13 0.00 0.08 -0.04 1.80 1.97 1xwyA1 ARG 134 HG2 0.33 -0.02 -0.02 -0.04 1.67 1.92 1xwyA1 ARG 134 HG3 0.16 0.02 -0.14 -0.04 1.67 1.67 1xwyA1 ARG 134 HD2 0.09 0.01 0.07 -0.04 3.22 3.34 1xwyA1 ARG 134 HD3 0.12 -0.00 0.01 -0.04 3.22 3.30 1xwyA1 PHE 135 H 0.08 0.63 -0.13 -0.55 8.34 8.38 1xwyA1 PHE 135 HA 0.00 0.01 0.34 -0.75 4.62 4.22 1xwyA1 PHE 135 HB2 -0.22 -0.10 -0.07 -0.04 3.15 2.71 1xwyA1 PHE 135 HB3 -0.18 0.06 0.05 -0.04 3.06 2.96 1xwyA1 PHE 135 HD2 -0.28 -0.02 -0.08 -0.04 7.28 6.85 1xwyA1 PHE 135 HE2 -0.24 0.03 -0.08 -0.04 7.38 7.05 1xwyA1 PHE 135 HZ -0.01 0.07 -0.16 -0.04 7.32 7.17 1xwyA1 MET 136 H -0.06 0.65 -0.07 -0.55 8.47 8.44 1xwyA1 MET 136 HA -0.26 0.04 0.41 -0.75 4.52 3.95 1xwyA1 MET 136 HB2 -0.20 0.06 0.12 -0.04 2.15 2.09 1xwyA1 MET 136 HB3 -0.19 0.02 0.01 -0.04 2.03 1.83 1xwyA1 MET 136 HG2 -0.50 0.03 0.06 -0.04 2.63 2.17 1xwyA1 MET 136 HG3 -0.37 -0.04 -0.04 -0.04 2.56 2.07 1xwyA1 MET 136 HE3 -0.11 0.02 -0.11 -0.04 2.10 1.87 1xwyA1 THR 137 H -0.05 0.39 -0.19 -0.55 8.28 7.88 1xwyA1 THR 137 HA -0.05 0.04 0.40 -0.75 4.39 4.03 1xwyA1 THR 137 HB 0.02 0.06 0.16 -0.04 4.32 4.52 1xwyA1 THR 137 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1xwyA1 LEU 138 H -0.02 0.41 -0.21 -0.55 8.37 8.00 1xwyA1 LEU 138 HA 0.03 0.11 0.56 -0.75 4.35 4.30 1xwyA1 LEU 138 HB2 0.07 0.04 0.06 -0.04 1.64 1.77 1xwyA1 LEU 138 HB3 -0.08 -0.03 -0.00 -0.04 1.64 1.48 1xwyA1 LEU 138 HG 0.08 0.08 0.01 -0.04 1.64 1.77 1xwyA1 LEU 138 HD13 0.16 -0.04 -0.03 -0.04 0.93 0.98 1xwyA1 LEU 138 HD23 0.05 0.00 -0.04 -0.04 0.89 0.86 1xwyA1 LEU 139 H -0.17 0.34 -0.13 -0.55 8.37 7.87 1xwyA1 LEU 139 HA -0.14 0.08 0.55 -0.75 4.35 4.09 1xwyA1 LEU 139 HB2 -0.53 0.13 0.08 -0.04 1.64 1.29 1xwyA1 LEU 139 HB3 -0.30 0.02 0.01 -0.04 1.64 1.33 1xwyA1 LEU 139 HG -0.27 -0.07 -0.08 -0.04 1.64 1.19 1xwyA1 LEU 139 HD13 -0.24 -0.01 -0.14 -0.04 0.93 0.50 1xwyA1 LEU 139 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.70 1xwyA1 GLU 140 H -0.15 0.62 0.02 -0.55 8.60 8.54 1xwyA1 GLU 140 HA -0.17 0.01 0.34 -0.75 4.29 3.71 1xwyA1 GLU 140 HB2 -0.19 0.28 0.20 -0.04 2.09 2.34 1xwyA1 GLU 140 HB3 -0.10 0.03 0.08 -0.04 1.99 1.96 1xwyA1 GLU 140 HG2 -0.39 0.00 0.06 -0.04 2.34 1.97 1xwyA1 GLU 140 HG3 -0.18 -0.06 -0.00 -0.04 2.34 2.06 1xwyA1 PRO 141 HA -0.15 0.08 0.46 -0.51 4.44 4.32 1xwyA1 PRO 141 HB2 -0.41 0.01 0.04 -0.04 2.28 1.88 1xwyA1 PRO 141 HB3 -0.18 -0.03 0.08 -0.04 2.02 1.85 1xwyA1 PRO 141 HG2 -0.18 0.11 -0.08 -0.04 2.03 1.84 1xwyA1 PRO 141 HG3 -0.11 -0.01 0.02 -0.04 2.03 1.89 1xwyA1 PRO 141 HD2 -0.02 0.09 -0.47 -0.04 3.68 3.24 1xwyA1 PRO 141 HD3 -0.08 0.06 0.05 -0.04 3.65 3.64 1xwyA1 TRP 142 H 0.10 0.62 -0.40 -0.55 7.97 7.74 1xwyA1 TRP 142 HA -0.08 0.14 0.83 -0.75 4.62 4.76 1xwyA1 TRP 142 HB2 -0.16 0.13 0.08 -0.04 3.23 3.24 1xwyA1 TRP 142 HB3 -0.11 -0.01 0.03 -0.04 3.23 3.09 1xwyA1 TRP 142 HD1 -0.21 0.35 0.10 -0.04 7.22 7.41 1xwyA1 TRP 142 HE1 -0.16 -0.05 0.01 -0.04 10.20 9.95 1xwyA1 TRP 142 HE3 -0.07 0.06 -0.04 -0.04 7.59 7.50 1xwyA1 TRP 142 HZ2 -0.09 -0.06 -0.03 -0.04 7.44 7.22 1xwyA1 TRP 142 HZ3 -0.05 0.03 -0.03 -0.04 7.13 7.05 1xwyA1 TRP 142 HH2 -0.05 -0.04 -0.02 -0.04 7.19 7.04 1xwyA1 LEU 143 H 0.04 0.38 -0.02 -0.55 8.37 8.23 1xwyA1 LEU 143 HA 0.07 0.06 0.33 -0.75 4.35 4.06 1xwyA1 LEU 143 HB2 0.02 0.05 0.12 -0.04 1.64 1.79 1xwyA1 LEU 143 HB3 0.04 0.10 0.03 -0.04 1.64 1.77 1xwyA1 LEU 143 HG -0.01 0.07 -0.06 -0.04 1.64 1.60 1xwyA1 LEU 143 HD13 -0.03 0.03 0.00 -0.04 0.93 0.90 1xwyA1 LEU 143 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.76 1xwyA1 ASP 144 H -0.01 0.12 -0.27 -0.55 8.40 7.68 1xwyA1 ASP 144 HA 0.01 0.16 0.50 -0.75 4.63 4.55 1xwyA1 ASP 144 HB2 -0.02 -0.01 0.10 -0.04 2.71 2.74 1xwyA1 ASP 144 HB3 -0.02 -0.04 0.05 -0.04 2.70 2.66 1xwyA1 LYS 145 H 0.04 0.29 -0.45 -0.55 8.42 7.75 1xwyA1 LYS 145 HA 0.02 0.19 0.91 -0.75 4.32 4.70 1xwyA1 LYS 145 HB2 0.11 -0.01 0.14 -0.04 1.87 2.06 1xwyA1 LYS 145 HB3 0.01 -0.06 0.05 -0.04 1.79 1.75 1xwyA1 LYS 145 HG2 -0.06 -0.14 -0.03 -0.04 1.46 1.19 1xwyA1 LYS 145 HG3 0.15 0.25 0.11 -0.04 1.46 1.93 1xwyA1 LYS 145 HD2 -0.51 -0.00 0.05 -0.04 1.69 1.19 1xwyA1 LYS 145 HD3 0.02 -0.03 0.02 -0.04 1.68 1.64 1xwyA1 LYS 145 HE2 -0.08 0.02 -0.01 -0.04 2.99 2.88 1xwyA1 LYS 145 HE3 -0.18 -0.00 -0.01 -0.04 2.99 2.75 1xwyA1 LEU 146 H 0.06 0.27 -0.24 -0.55 8.37 7.91 1xwyA1 LEU 146 HA 0.06 0.25 0.88 -0.75 4.35 4.77 1xwyA1 LEU 146 HB2 0.06 -0.03 0.02 -0.04 1.64 1.65 1xwyA1 LEU 146 HB3 0.04 0.02 0.04 -0.04 1.64 1.70 1xwyA1 LEU 146 HG 0.16 0.16 -0.15 -0.04 1.64 1.77 1xwyA1 LEU 146 HD13 0.03 -0.06 -0.12 -0.04 0.93 0.74 1xwyA1 LEU 146 HD23 0.04 0.07 -0.10 -0.04 0.89 0.85 1xwyA1 PRO 147 HA 0.01 0.04 0.41 -0.51 4.44 4.39 1xwyA1 PRO 147 HB2 -0.03 0.05 -0.09 -0.04 2.28 2.17 1xwyA1 PRO 147 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 1xwyA1 PRO 147 HG2 0.01 0.18 -0.48 -0.04 2.03 1.69 1xwyA1 PRO 147 HG3 0.01 0.02 -0.09 -0.04 2.03 1.93 1xwyA1 PRO 147 HD2 0.02 0.17 -0.25 -0.04 3.68 3.58 1xwyA1 PRO 147 HD3 0.03 0.16 0.11 -0.04 3.65 3.91 1xwyA1 GLY 148 H 0.01 0.18 -0.16 -0.55 8.43 7.92 1xwyA1 GLY 148 HA2 0.06 0.11 0.30 -0.51 4.01 3.98 1xwyA1 GLY 148 HA3 -0.01 0.11 0.43 -0.51 4.01 4.03 1xwyA1 ALA 149 H 0.13 0.36 0.22 -0.55 8.40 8.56 1xwyA1 ALA 149 HA 0.06 0.15 0.84 -0.75 4.34 4.64 1xwyA1 ALA 149 HB3 0.08 0.01 -0.07 -0.04 1.41 1.38 1xwyA1 VAL 150 H 0.09 0.63 0.34 -0.55 8.24 8.75 1xwyA1 VAL 150 HA 0.14 0.29 1.01 -0.75 4.13 4.81 1xwyA1 VAL 150 HB 0.04 0.09 -0.10 -0.04 2.12 2.12 1xwyA1 VAL 150 HG13 0.18 -0.02 -0.03 -0.04 0.97 1.06 1xwyA1 VAL 150 HG23 0.08 -0.04 -0.47 -0.04 0.95 0.49 1xwyA1 LEU 151 H 0.06 0.79 0.16 -0.55 8.37 8.84 1xwyA1 LEU 151 HA 0.02 0.13 0.82 -0.75 4.35 4.56 1xwyA1 LEU 151 HB2 0.11 0.02 -0.05 -0.04 1.64 1.69 1xwyA1 LEU 151 HB3 0.04 0.04 0.19 -0.04 1.64 1.86 1xwyA1 LEU 151 HG -0.12 -0.04 -0.12 -0.04 1.64 1.33 1xwyA1 LEU 151 HD13 0.08 -0.03 -0.06 -0.04 0.93 0.87 1xwyA1 LEU 151 HD23 0.06 0.04 -0.23 -0.04 0.89 0.72 1xwyA1 HIS 152 H -0.02 0.37 0.06 -0.55 8.41 8.27 1xwyA1 HIS 152 HA -0.04 0.03 0.64 -0.75 4.63 4.50 1xwyA1 HIS 152 HB2 -0.04 -0.10 -0.04 -0.04 3.26 3.04 1xwyA1 HIS 152 HB3 -0.58 0.08 -0.08 -0.04 3.20 2.57 1xwyA1 HIS 152 HD2 -0.39 0.53 -0.04 -0.04 6.97 7.03 1xwyA1 HIS 152 HE1 0.19 -0.05 -0.17 -0.04 7.75 7.67 1xwyA1 CYS 153 H -0.00 0.07 -0.03 -0.55 8.50 7.99 1xwyA1 CYS 153 HA -0.10 -0.02 0.21 -0.75 4.58 3.92 1xwyA1 CYS 153 HB2 -0.69 0.05 -0.30 -0.04 2.97 1.98 1xwyA1 CYS 153 HB3 -0.30 -0.02 0.15 -0.04 2.97 2.76 1xwyA1 PHE 154 H 0.05 0.48 -0.09 -0.55 8.34 8.23 1xwyA1 PHE 154 HA -0.25 0.01 0.51 -0.75 4.62 4.13 1xwyA1 PHE 154 HB2 -0.10 0.15 0.05 -0.04 3.15 3.20 1xwyA1 PHE 154 HB3 -0.09 0.10 0.09 -0.04 3.06 3.13 1xwyA1 PHE 154 HD2 -0.10 0.06 -0.13 -0.04 7.28 7.06 1xwyA1 PHE 154 HE2 -0.08 0.03 -0.20 -0.04 7.38 7.09 1xwyA1 PHE 154 HZ -0.09 0.04 -0.22 -0.04 7.32 7.00 1xwyA1 THR 155 H -0.85 0.07 0.22 -0.55 8.28 7.17 1xwyA1 THR 155 HA -0.67 0.23 0.81 -0.75 4.39 4.01 1xwyA1 THR 155 HB -1.01 -0.01 0.17 -0.04 4.32 3.42 1xwyA1 THR 155 HG23 -1.37 0.02 -0.21 -0.04 1.22 -0.38 1xwyA1 GLY 156 H -2.16 0.04 0.03 -0.55 8.43 5.78 1xwyA1 GLY 156 HA2 -0.44 0.07 0.46 -0.51 4.01 3.59 1xwyA1 GLY 156 HA3 -0.66 -0.05 0.37 -0.51 4.01 3.17 1xwyA1 THR 157 H -0.13 -0.01 0.16 -0.55 8.28 7.75 1xwyA1 THR 157 HA -0.03 0.30 0.60 -0.75 4.39 4.51 1xwyA1 THR 157 HB -0.02 -0.01 0.18 -0.04 4.32 4.42 1xwyA1 THR 157 HG23 -0.07 0.04 0.05 -0.04 1.22 1.20 1xwyA1 ARG 158 H 0.02 0.22 0.16 -0.55 8.46 8.31 1xwyA1 ARG 158 HA 0.07 0.18 0.40 -0.75 4.34 4.24 1xwyA1 ARG 158 HB2 0.03 0.13 0.10 -0.04 1.90 2.12 1xwyA1 ARG 158 HB3 0.03 0.04 0.14 -0.04 1.80 1.96 1xwyA1 ARG 158 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 1xwyA1 ARG 158 HG3 0.01 -0.02 -0.29 -0.04 1.67 1.33 1xwyA1 ARG 158 HD2 0.01 0.03 -0.04 -0.04 3.22 3.17 1xwyA1 ARG 158 HD3 0.01 0.07 0.00 -0.04 3.22 3.26 1xwyA1 GLU 159 H -0.00 0.03 -0.17 -0.55 8.60 7.91 1xwyA1 GLU 159 HA -0.00 0.19 0.43 -0.75 4.29 4.15 1xwyA1 GLU 159 HB2 -0.04 -0.11 0.06 -0.04 2.09 1.97 1xwyA1 GLU 159 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.98 1xwyA1 GLU 159 HG2 -0.01 0.04 0.01 -0.04 2.34 2.35 1xwyA1 GLU 159 HG3 -0.00 0.09 0.01 -0.04 2.34 2.40 1xwyA1 GLU 160 H -0.06 0.01 -0.22 -0.55 8.60 7.78 1xwyA1 GLU 160 HA -0.36 0.08 0.41 -0.75 4.29 3.67 1xwyA1 GLU 160 HB2 0.00 0.05 0.10 -0.04 2.09 2.20 1xwyA1 GLU 160 HB3 -0.23 0.04 0.02 -0.04 1.99 1.78 1xwyA1 GLU 160 HG2 -0.96 0.03 0.02 -0.04 2.34 1.39 1xwyA1 GLU 160 HG3 -0.26 -0.04 0.05 -0.04 2.34 2.05 1xwyA1 MET 161 H 0.11 0.47 -0.26 -0.55 8.47 8.24 1xwyA1 MET 161 HA -0.33 0.03 0.35 -0.75 4.52 3.81 1xwyA1 MET 161 HB2 0.10 0.01 -0.04 -0.04 2.15 2.18 1xwyA1 MET 161 HB3 -0.00 0.10 0.08 -0.04 2.03 2.17 1xwyA1 MET 161 HG2 -0.49 -0.03 -0.05 -0.04 2.63 2.02 1xwyA1 MET 161 HG3 -0.12 0.03 -0.13 -0.04 2.56 2.30 1xwyA1 MET 161 HE3 -0.02 0.04 -0.19 -0.04 2.10 1.90 1xwyA1 GLN 162 H -0.01 0.50 -0.18 -0.55 8.47 8.23 1xwyA1 GLN 162 HA -0.03 0.10 0.40 -0.75 4.36 4.07 1xwyA1 GLN 162 HB2 0.00 0.02 0.14 -0.04 2.15 2.27 1xwyA1 GLN 162 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 1xwyA1 GLN 162 HG2 -0.01 0.27 0.14 -0.04 2.40 2.76 1xwyA1 GLN 162 HG3 -0.00 -0.10 0.00 -0.04 2.39 2.25 1xwyA1 GLN 162 HE21 -0.02 0.06 0.02 -0.04 6.97 6.99 1xwyA1 GLN 162 HE22 -0.02 -0.04 0.02 -0.04 7.69 7.62 1xwyA1 ALA 163 H 0.05 0.35 -0.28 -0.55 8.40 7.97 1xwyA1 ALA 163 HA 0.08 0.06 0.43 -0.75 4.34 4.17 1xwyA1 ALA 163 HB3 0.23 -0.00 0.07 -0.04 1.41 1.67 1xwyA1 CYS 164 H 0.09 0.49 -0.16 -0.55 8.50 8.37 1xwyA1 CYS 164 HA 0.15 0.01 0.37 -0.75 4.58 4.36 1xwyA1 CYS 164 HB2 -0.08 0.11 0.15 -0.04 2.97 3.11 1xwyA1 CYS 164 HB3 -0.00 0.05 -0.06 -0.04 2.97 2.91 1xwyA1 VAL 165 H -0.04 0.60 -0.07 -0.55 8.24 8.18 1xwyA1 VAL 165 HA -0.08 0.17 0.40 -0.75 4.13 3.86 1xwyA1 VAL 165 HB -0.06 0.01 0.16 -0.04 2.12 2.18 1xwyA1 VAL 165 HG13 -0.07 0.00 -0.09 -0.04 0.97 0.77 1xwyA1 VAL 165 HG23 -0.12 0.01 0.04 -0.04 0.95 0.84 1xwyA1 ALA 166 H -0.03 0.57 -0.20 -0.55 8.40 8.19 1xwyA1 ALA 166 HA -0.09 -0.01 0.40 -0.75 4.34 3.89 1xwyA1 ALA 166 HB3 -0.13 0.00 0.12 -0.04 1.41 1.36 1xwyA1 HIS 167 H 0.06 0.34 -0.52 -0.55 8.41 7.74 1xwyA1 HIS 167 HA -0.02 0.14 0.77 -0.75 4.63 4.76 1xwyA1 HIS 167 HB2 0.01 0.05 0.12 -0.04 3.26 3.41 1xwyA1 HIS 167 HB3 -0.00 -0.04 0.15 -0.04 3.20 3.27 1xwyA1 HIS 167 HD2 -0.01 0.03 0.02 -0.04 6.97 6.96 1xwyA1 HIS 167 HE1 0.01 -0.11 -0.03 -0.04 7.75 7.58 1xwyA1 GLY 168 H -0.03 0.58 -0.39 -0.55 8.43 8.04 1xwyA1 GLY 168 HA2 -0.10 0.01 0.29 -0.51 4.01 3.70 1xwyA1 GLY 168 HA3 -0.02 0.06 0.45 -0.51 4.01 3.99 1xwyA1 ILE 169 H 0.01 0.38 -0.14 -0.55 8.25 7.94 1xwyA1 ILE 169 HA 0.08 0.17 0.69 -0.75 4.18 4.37 1xwyA1 ILE 169 HB 0.05 -0.06 -0.03 -0.04 1.89 1.81 1xwyA1 ILE 169 HG12 0.08 -0.01 -0.12 -0.04 1.49 1.40 1xwyA1 ILE 169 HG13 0.07 0.14 -0.24 -0.04 1.21 1.13 1xwyA1 ILE 169 HG23 0.09 0.01 -0.25 -0.04 0.93 0.74 1xwyA1 ILE 169 HD13 0.07 -0.04 -0.08 -0.04 0.88 0.78 1xwyA1 TYR 170 H 0.30 0.57 0.42 -0.55 8.29 9.02 1xwyA1 TYR 170 HA -0.03 0.19 0.65 -0.75 4.56 4.62 1xwyA1 TYR 170 HB2 -0.02 -0.10 0.13 -0.04 3.06 3.03 1xwyA1 TYR 170 HB3 -0.01 -0.04 -0.09 -0.04 2.98 2.80 1xwyA1 TYR 170 HD2 -0.04 0.01 -0.05 -0.04 7.15 7.02 1xwyA1 TYR 170 HE2 -0.06 0.04 0.04 -0.04 6.85 6.82 1xwyA1 ILE 171 H 0.05 0.88 0.36 -0.55 8.25 8.98 1xwyA1 ILE 171 HA -0.03 0.15 1.00 -0.75 4.18 4.55 1xwyA1 ILE 171 HB -0.08 0.04 0.10 -0.04 1.89 1.91 1xwyA1 ILE 171 HG12 -0.15 0.18 -0.13 -0.04 1.49 1.34 1xwyA1 ILE 171 HG13 -0.31 -0.05 -0.06 -0.04 1.21 0.76 1xwyA1 ILE 171 HG23 -0.24 -0.03 -0.17 -0.04 0.93 0.44 1xwyA1 ILE 171 HD13 -0.38 -0.00 -0.17 -0.04 0.88 0.28 1xwyA1 GLY 172 H 0.07 0.53 0.23 -0.55 8.43 8.71 1xwyA1 GLY 172 HA2 0.13 0.33 0.77 -0.51 4.01 4.73 1xwyA1 GLY 172 HA3 0.13 -0.17 0.26 -0.51 4.01 3.72 1xwyA1 ILE 173 H 0.14 0.71 0.40 -0.55 8.25 8.95 1xwyA1 ILE 173 HA 0.13 0.11 0.99 -0.75 4.18 4.65 1xwyA1 ILE 173 HB 0.15 0.07 0.13 -0.04 1.89 2.19 1xwyA1 ILE 173 HG12 0.14 0.04 -0.08 -0.04 1.49 1.55 1xwyA1 ILE 173 HG13 0.16 0.03 -0.12 -0.04 1.21 1.24 1xwyA1 ILE 173 HG23 0.19 0.01 -0.07 -0.04 0.93 1.02 1xwyA1 ILE 173 HD13 0.08 -0.09 -0.44 -0.04 0.88 0.40 1xwyA1 THR 174 H 0.16 0.11 0.14 -0.55 8.28 8.14 1xwyA1 THR 174 HA 0.18 0.51 0.94 -0.75 4.39 5.27 1xwyA1 THR 174 HB 0.20 0.08 0.05 -0.04 4.32 4.61 1xwyA1 THR 174 HG23 0.14 -0.01 -0.29 -0.04 1.22 1.01 1xwyA1 GLY 175 H 0.21 0.33 0.20 -0.55 8.43 8.63 1xwyA1 GLY 175 HA2 0.23 0.11 0.48 -0.51 4.01 4.33 1xwyA1 GLY 175 HA3 0.20 0.17 0.38 -0.51 4.01 4.25 1xwyA1 TRP 176 H 0.37 0.05 -0.56 -0.55 7.97 7.29 1xwyA1 TRP 176 HA 0.05 0.04 0.32 -0.75 4.62 4.28 1xwyA1 TRP 176 HB2 0.05 -0.02 0.02 -0.04 3.23 3.23 1xwyA1 TRP 176 HB3 0.03 0.08 -0.06 -0.04 3.23 3.25 1xwyA1 TRP 176 HD1 0.02 -0.02 -0.01 -0.04 7.22 7.17 1xwyA1 TRP 176 HE1 -0.02 0.00 -0.02 -0.04 10.20 10.12 1xwyA1 TRP 176 HE3 -0.03 0.04 -0.19 -0.04 7.59 7.37 1xwyA1 TRP 176 HZ2 -0.05 -0.01 -0.02 -0.04 7.44 7.31 1xwyA1 TRP 176 HZ3 -0.07 -0.09 0.02 -0.04 7.13 6.95 1xwyA1 TRP 176 HH2 -0.07 0.06 0.02 -0.04 7.19 7.16 1xwyA1 VAL 177 H 0.31 0.32 -0.38 -0.55 8.24 7.95 1xwyA1 VAL 177 HA 0.05 0.06 0.40 -0.75 4.13 3.89 1xwyA1 VAL 177 HB 0.23 -0.00 0.04 -0.04 2.12 2.35 1xwyA1 VAL 177 HG13 0.37 0.04 -0.12 -0.04 0.97 1.21 1xwyA1 VAL 177 HG23 -0.09 0.02 0.01 -0.04 0.95 0.85 1xwyA1 CYS 178 H 0.16 0.65 -0.45 -0.55 8.50 8.31 1xwyA1 CYS 178 HA 0.35 0.19 0.53 -0.75 4.58 4.90 1xwyA1 CYS 178 HB2 0.17 0.06 0.15 -0.04 2.97 3.32 1xwyA1 CYS 178 HB3 0.25 -0.18 0.17 -0.04 2.97 3.17 1xwyA1 ASP 179 H -0.13 0.41 -0.44 -0.55 8.40 7.69 1xwyA1 ASP 179 HA -0.08 0.10 0.84 -0.75 4.63 4.73 1xwyA1 ASP 179 HB2 -0.27 0.12 0.13 -0.04 2.71 2.65 1xwyA1 ASP 179 HB3 -0.49 -0.17 0.28 -0.04 2.70 2.27 1xwyA1 GLU 180 H -0.06 0.25 0.13 -0.55 8.60 8.37 1xwyA1 GLU 180 HA -0.10 0.12 0.31 -0.75 4.29 3.87 1xwyA1 GLU 180 HB2 -0.04 -0.04 0.07 -0.04 2.09 2.04 1xwyA1 GLU 180 HB3 -0.04 0.05 0.03 -0.04 1.99 1.99 1xwyA1 GLU 180 HG2 0.01 0.00 0.04 -0.04 2.34 2.36 1xwyA1 GLU 180 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1xwyA1 ARG 181 H -0.13 -0.03 -0.27 -0.55 8.46 7.48 1xwyA1 ARG 181 HA -0.10 0.17 0.49 -0.75 4.34 4.14 1xwyA1 ARG 181 HB2 -0.15 -0.06 0.07 -0.04 1.90 1.72 1xwyA1 ARG 181 HB3 -0.09 0.06 0.03 -0.04 1.80 1.76 1xwyA1 ARG 181 HG2 -0.06 0.07 0.00 -0.04 1.67 1.64 1xwyA1 ARG 181 HG3 -0.08 -0.12 0.07 -0.04 1.67 1.50 1xwyA1 ARG 181 HD2 -0.08 -0.03 0.03 -0.04 3.22 3.10 1xwyA1 ARG 181 HD3 -0.05 0.04 0.01 -0.04 3.22 3.18 1xwyA1 ARG 182 H -0.35 -0.01 -0.03 -0.55 8.46 7.51 1xwyA1 ARG 182 HA -0.23 0.28 1.04 -0.75 4.34 4.67 1xwyA1 ARG 182 HB2 -0.97 0.01 0.07 -0.04 1.90 0.97 1xwyA1 ARG 182 HB3 -0.44 0.02 0.06 -0.04 1.80 1.39 1xwyA1 ARG 182 HG2 -0.10 0.02 -0.01 -0.04 1.67 1.53 1xwyA1 ARG 182 HG3 -0.14 0.07 -0.18 -0.04 1.67 1.38 1xwyA1 ARG 182 HD2 -0.24 -0.19 0.02 -0.04 3.22 2.77 1xwyA1 ARG 182 HD3 -0.28 0.03 0.03 -0.04 3.22 2.95 1xwyA1 GLY 183 H -0.58 0.32 0.13 -0.55 8.43 7.75 1xwyA1 GLY 183 HA2 -0.50 0.04 0.50 -0.51 4.01 3.54 1xwyA1 GLY 183 HA3 -0.42 0.14 0.35 -0.51 4.01 3.58 1xwyA1 LEU 184 H -0.19 0.22 -0.36 -0.55 8.37 7.49 1xwyA1 LEU 184 HA -0.21 0.11 0.35 -0.75 4.35 3.84 1xwyA1 LEU 184 HB2 -0.13 0.09 0.08 -0.04 1.64 1.64 1xwyA1 LEU 184 HB3 -0.10 0.01 0.04 -0.04 1.64 1.55 1xwyA1 LEU 184 HG -0.07 -0.02 -0.33 -0.04 1.64 1.18 1xwyA1 LEU 184 HD13 -0.13 -0.01 0.04 -0.04 0.93 0.79 1xwyA1 LEU 184 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 1xwyA1 GLU 185 H -0.03 0.18 -0.22 -0.55 8.60 7.98 1xwyA1 GLU 185 HA -0.01 0.07 0.36 -0.75 4.29 3.95 1xwyA1 GLU 185 HB2 0.04 0.04 0.10 -0.04 2.09 2.24 1xwyA1 GLU 185 HB3 0.10 0.05 -0.00 -0.04 1.99 2.10 1xwyA1 GLU 185 HG2 0.00 0.00 0.04 -0.04 2.34 2.35 1xwyA1 GLU 185 HG3 0.02 -0.00 0.01 -0.04 2.34 2.33 1xwyA1 LEU 186 H 0.18 0.13 -0.20 -0.55 8.37 7.93 1xwyA1 LEU 186 HA 0.09 0.08 0.43 -0.75 4.35 4.20 1xwyA1 LEU 186 HB2 0.23 -0.00 0.05 -0.04 1.64 1.88 1xwyA1 LEU 186 HB3 0.31 0.03 0.07 -0.04 1.64 2.01 1xwyA1 LEU 186 HG 0.16 0.02 -0.23 -0.04 1.64 1.55 1xwyA1 LEU 186 HD13 0.17 -0.01 -0.09 -0.04 0.93 0.97 1xwyA1 LEU 186 HD23 0.16 -0.02 0.02 -0.04 0.89 1.00 1xwyA1 ARG 187 H -0.05 0.54 -0.11 -0.55 8.46 8.29 1xwyA1 ARG 187 HA -0.14 -0.01 0.39 -0.75 4.34 3.82 1xwyA1 ARG 187 HB2 -0.37 0.14 0.15 -0.04 1.90 1.78 1xwyA1 ARG 187 HB3 -0.34 0.11 0.13 -0.04 1.80 1.65 1xwyA1 ARG 187 HG2 -1.08 -0.00 -0.05 -0.04 1.67 0.50 1xwyA1 ARG 187 HG3 -1.01 -0.04 0.06 -0.04 1.67 0.64 1xwyA1 ARG 187 HD2 -2.87 -0.04 -0.03 -0.04 3.22 0.24 1xwyA1 ARG 187 HD3 -0.78 0.10 -0.01 -0.04 3.22 2.49 1xwyA1 GLU 188 H -0.08 0.42 -0.30 -0.55 8.60 8.10 1xwyA1 GLU 188 HA -0.07 0.04 0.38 -0.75 4.29 3.90 1xwyA1 GLU 188 HB2 -0.03 0.16 0.14 -0.04 2.09 2.32 1xwyA1 GLU 188 HB3 -0.02 -0.06 -0.05 -0.04 1.99 1.82 1xwyA1 GLU 188 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.30 1xwyA1 GLU 188 HG3 -0.07 0.03 0.04 -0.04 2.34 2.29 1xwyA1 LEU 189 H 0.02 0.36 -0.36 -0.55 8.37 7.85 1xwyA1 LEU 189 HA 0.02 0.18 0.90 -0.75 4.35 4.70 1xwyA1 LEU 189 HB2 0.04 -0.07 0.11 -0.04 1.64 1.68 1xwyA1 LEU 189 HB3 0.04 -0.07 0.02 -0.04 1.64 1.59 1xwyA1 LEU 189 HG 0.09 0.23 0.10 -0.04 1.64 2.01 1xwyA1 LEU 189 HD13 0.11 -0.01 -0.30 -0.04 0.93 0.69 1xwyA1 LEU 189 HD23 0.12 -0.03 -0.13 -0.04 0.89 0.80 1xwyA1 LEU 190 H 0.04 0.41 -0.24 -0.55 8.37 8.03 1xwyA1 LEU 190 HA 0.08 -0.04 0.34 -0.75 4.35 3.98 1xwyA1 LEU 190 HB2 0.09 0.32 0.16 -0.04 1.64 2.17 1xwyA1 LEU 190 HB3 0.15 0.04 -0.12 -0.04 1.64 1.67 1xwyA1 LEU 190 HG 0.19 -0.03 -0.02 -0.04 1.64 1.74 1xwyA1 LEU 190 HD13 0.13 0.00 -0.07 -0.04 0.93 0.95 1xwyA1 LEU 190 HD23 0.25 -0.02 0.02 -0.04 0.89 1.10 1xwyA1 PRO 191 HA 0.06 0.08 0.41 -0.51 4.44 4.49 1xwyA1 PRO 191 HB2 0.03 -0.03 -0.03 -0.04 2.28 2.21 1xwyA1 PRO 191 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 1xwyA1 PRO 191 HG2 0.04 -0.01 0.08 -0.04 2.03 2.10 1xwyA1 PRO 191 HG3 0.07 0.23 0.14 -0.04 2.03 2.42 1xwyA1 PRO 191 HD2 0.03 0.18 -0.21 -0.04 3.68 3.64 1xwyA1 PRO 191 HD3 0.06 0.16 0.02 -0.04 3.65 3.85 1xwyA1 LEU 192 H 0.03 0.47 -0.58 -0.55 8.37 7.75 1xwyA1 LEU 192 HA 0.01 0.09 0.50 -0.75 4.35 4.20 1xwyA1 LEU 192 HB2 0.01 0.18 0.09 -0.04 1.64 1.88 1xwyA1 LEU 192 HB3 0.00 -0.10 0.07 -0.04 1.64 1.57 1xwyA1 LEU 192 HG 0.01 0.02 -0.07 -0.04 1.64 1.56 1xwyA1 LEU 192 HD13 0.01 -0.04 0.02 -0.04 0.93 0.88 1xwyA1 LEU 192 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1xwyA1 ILE 193 H 0.03 0.43 -0.23 -0.55 8.25 7.92 1xwyA1 ILE 193 HA -0.03 0.09 0.62 -0.75 4.18 4.10 1xwyA1 ILE 193 HB 0.04 0.06 0.06 -0.04 1.89 2.01 1xwyA1 ILE 193 HG12 -0.07 -0.05 -0.10 -0.04 1.49 1.23 1xwyA1 ILE 193 HG13 0.01 0.06 -0.07 -0.04 1.21 1.17 1xwyA1 ILE 193 HG23 -0.02 0.02 -0.20 -0.04 0.93 0.69 1xwyA1 ILE 193 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.77 1xwyA1 PRO 194 HA 0.02 0.03 0.40 -0.51 4.44 4.39 1xwyA1 PRO 194 HB2 -0.06 -0.04 0.03 -0.04 2.28 2.17 1xwyA1 PRO 194 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1xwyA1 PRO 194 HG2 -0.06 0.06 0.05 -0.04 2.03 2.05 1xwyA1 PRO 194 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 1xwyA1 PRO 194 HD2 -0.06 0.06 0.16 -0.04 3.68 3.80 1xwyA1 PRO 194 HD3 -0.04 0.29 0.32 -0.04 3.65 4.18 1xwyA1 ALA 195 H 0.08 0.16 0.19 -0.55 8.40 8.29 1xwyA1 ALA 195 HA 0.10 0.12 0.37 -0.75 4.34 4.18 1xwyA1 ALA 195 HB3 0.22 0.01 0.10 -0.04 1.41 1.70 1xwyA1 GLU 196 H 0.02 0.04 -0.29 -0.55 8.60 7.83 1xwyA1 GLU 196 HA 0.00 0.15 0.43 -0.75 4.29 4.11 1xwyA1 GLU 196 HB2 -0.06 0.07 -0.05 -0.04 2.09 2.01 1xwyA1 GLU 196 HB3 -0.01 0.05 0.10 -0.04 1.99 2.09 1xwyA1 GLU 196 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1xwyA1 GLU 196 HG3 0.03 -0.08 0.00 -0.04 2.34 2.25 1xwyA1 LYS 197 H -0.04 0.54 -0.55 -0.55 8.42 7.82 1xwyA1 LYS 197 HA -0.46 0.24 0.86 -0.75 4.32 4.20 1xwyA1 LYS 197 HB2 -0.13 0.05 0.02 -0.04 1.87 1.77 1xwyA1 LYS 197 HB3 -0.23 -0.03 0.15 -0.04 1.79 1.64 1xwyA1 LYS 197 HG2 -0.20 -0.14 -0.27 -0.04 1.46 0.81 1xwyA1 LYS 197 HG3 -0.21 0.01 -0.07 -0.04 1.46 1.15 1xwyA1 LYS 197 HD2 -0.76 0.03 -0.33 -0.04 1.69 0.58 1xwyA1 LYS 197 HD3 -0.88 0.19 -0.05 -0.04 1.68 0.90 1xwyA1 LYS 197 HE2 -0.22 -0.11 -0.10 -0.04 2.99 2.52 1xwyA1 LYS 197 HE3 -0.23 -0.05 -0.07 -0.04 2.99 2.60 1xwyA1 LEU 198 H 0.05 0.32 -0.08 -0.55 8.37 8.11 1xwyA1 LEU 198 HA 0.07 0.19 0.87 -0.75 4.35 4.73 1xwyA1 LEU 198 HB2 0.06 0.03 -0.05 -0.04 1.64 1.64 1xwyA1 LEU 198 HB3 0.07 0.08 0.14 -0.04 1.64 1.89 1xwyA1 LEU 198 HG 0.10 -0.06 -0.39 -0.04 1.64 1.26 1xwyA1 LEU 198 HD13 0.10 0.01 -0.00 -0.04 0.93 1.00 1xwyA1 LEU 198 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.87 1xwyA1 LEU 199 H 0.12 0.63 0.37 -0.55 8.37 8.95 1xwyA1 LEU 199 HA 0.13 0.17 0.81 -0.75 4.35 4.70 1xwyA1 LEU 199 HB2 0.16 -0.10 -0.15 -0.04 1.64 1.52 1xwyA1 LEU 199 HB3 0.17 -0.04 -0.03 -0.04 1.64 1.71 1xwyA1 LEU 199 HG 0.21 0.04 -0.58 -0.04 1.64 1.28 1xwyA1 LEU 199 HD13 -0.01 -0.01 -0.22 -0.04 0.93 0.65 1xwyA1 LEU 199 HD23 0.05 0.04 -0.09 -0.04 0.89 0.84 1xwyA1 ILE 200 H 0.15 0.25 0.21 -0.55 8.25 8.31 1xwyA1 ILE 200 HA 0.15 0.31 1.12 -0.75 4.18 5.01 1xwyA1 ILE 200 HB 0.14 0.04 0.06 -0.04 1.89 2.08 1xwyA1 ILE 200 HG12 0.12 0.01 -0.16 -0.04 1.49 1.42 1xwyA1 ILE 200 HG13 0.12 -0.01 -0.08 -0.04 1.21 1.19 1xwyA1 ILE 200 HG23 0.14 0.00 -0.02 -0.04 0.93 1.01 1xwyA1 ILE 200 HD13 0.14 0.05 -0.19 -0.04 0.88 0.83 1xwyA1 GLU 201 H 0.16 0.61 0.36 -0.55 8.60 9.18 1xwyA1 GLU 201 HA 0.14 0.03 0.70 -0.75 4.29 4.41 1xwyA1 GLU 201 HB2 0.21 -0.08 -0.03 -0.04 2.09 2.14 1xwyA1 GLU 201 HB3 0.22 -0.00 -0.08 -0.04 1.99 2.08 1xwyA1 GLU 201 HG2 0.19 0.07 -0.53 -0.04 2.34 2.02 1xwyA1 GLU 201 HG3 0.18 0.07 -0.44 -0.04 2.34 2.11 1xwyA1 THR 202 H 0.13 0.09 0.16 -0.55 8.28 8.11 1xwyA1 THR 202 HA 0.16 0.22 1.05 -0.75 4.39 5.07 1xwyA1 THR 202 HB 0.14 0.08 -0.11 -0.04 4.32 4.39 1xwyA1 THR 202 HG23 0.11 0.03 -0.14 -0.04 1.22 1.18 1xwyA1 ASP 203 H 0.18 0.21 0.19 -0.55 8.40 8.43 1xwyA1 ASP 203 HA 0.24 0.12 0.28 -0.75 4.63 4.52 1xwyA1 ASP 203 HB2 0.21 -0.09 -0.16 -0.04 2.71 2.63 1xwyA1 ASP 203 HB3 0.24 0.22 0.15 -0.04 2.70 3.27 1xwyA1 ALA 204 H 0.14 -0.06 -0.23 -0.55 8.40 7.71 1xwyA1 ALA 204 HA 0.11 0.14 0.12 -0.75 4.34 3.95 1xwyA1 ALA 204 HB3 0.18 0.04 -0.22 -0.04 1.41 1.36 1xwyA1 PRO 205 HA -0.01 0.25 0.29 -0.51 4.44 4.46 1xwyA1 PRO 205 HB2 -0.47 -0.01 0.13 -0.04 2.28 1.89 1xwyA1 PRO 205 HB3 -0.92 0.07 0.07 -0.04 2.02 1.20 1xwyA1 PRO 205 HG2 -1.25 0.02 -0.02 -0.04 2.03 0.73 1xwyA1 PRO 205 HG3 -0.64 -0.08 0.06 -0.04 2.03 1.34 1xwyA1 PRO 205 HD2 -0.41 0.07 0.12 -0.04 3.68 3.42 1xwyA1 PRO 205 HD3 -0.08 0.17 0.36 -0.04 3.65 4.07 1xwyA1 TYR 206 H -0.13 0.48 0.15 -0.55 8.29 8.24 1xwyA1 TYR 206 HA 0.06 0.15 0.78 -0.75 4.56 4.80 1xwyA1 TYR 206 HB2 0.10 0.09 0.01 -0.04 3.06 3.22 1xwyA1 TYR 206 HB3 0.09 -0.10 0.12 -0.04 2.98 3.05 1xwyA1 TYR 206 HD2 0.06 0.11 -0.03 -0.04 7.15 7.26 1xwyA1 TYR 206 HE2 0.03 -0.00 -0.04 -0.04 6.85 6.80 1xwyA1 LEU 207 H 0.24 0.10 0.12 -0.55 8.37 8.28 1xwyA1 LEU 207 HA 0.17 0.02 0.28 -0.75 4.35 4.06 1xwyA1 LEU 207 HB2 0.23 0.38 -0.18 -0.04 1.64 2.02 1xwyA1 LEU 207 HB3 0.25 -0.14 0.05 -0.04 1.64 1.75 1xwyA1 LEU 207 HG 0.26 -0.04 -0.18 -0.04 1.64 1.63 1xwyA1 LEU 207 HD13 0.24 -0.02 -0.08 -0.04 0.93 1.03 1xwyA1 LEU 207 HD23 0.36 0.00 -0.00 -0.04 0.89 1.21 1xwyA1 LEU 208 H 0.10 0.07 -0.13 -0.55 8.37 7.86 1xwyA1 LEU 208 HA 0.10 0.07 0.34 -0.75 4.35 4.10 1xwyA1 LEU 208 HB2 0.06 0.11 -0.12 -0.04 1.64 1.65 1xwyA1 LEU 208 HB3 0.04 -0.10 0.03 -0.04 1.64 1.56 1xwyA1 LEU 208 HG -0.05 0.14 -0.37 -0.04 1.64 1.32 1xwyA1 LEU 208 HD13 -0.05 0.03 -0.14 -0.04 0.93 0.73 1xwyA1 LEU 208 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 1xwyA1 PRO 209 HA 0.10 0.04 0.40 -0.51 4.44 4.46 1xwyA1 PRO 209 HB2 -0.03 -0.02 0.05 -0.04 2.28 2.24 1xwyA1 PRO 209 HB3 0.23 0.03 0.07 -0.04 2.02 2.31 1xwyA1 PRO 209 HG2 0.16 0.06 0.09 -0.04 2.03 2.30 1xwyA1 PRO 209 HG3 0.18 0.01 0.15 -0.04 2.03 2.33 1xwyA1 PRO 209 HD2 -0.09 0.08 0.17 -0.04 3.68 3.80 1xwyA1 PRO 209 HD3 0.12 0.16 0.26 -0.04 3.65 4.15 1xwyA1 ARG 210 H 0.04 0.13 0.09 -0.55 8.46 8.17 1xwyA1 ARG 210 HA -0.01 0.10 0.45 -0.75 4.34 4.13 1xwyA1 ARG 210 HB2 -0.02 -0.04 0.12 -0.04 1.90 1.92 1xwyA1 ARG 210 HB3 0.00 0.12 0.13 -0.04 1.80 2.01 1xwyA1 ARG 210 HG2 -0.03 -0.10 0.08 -0.04 1.67 1.57 1xwyA1 ARG 210 HG3 -0.01 0.06 0.07 -0.04 1.67 1.74 1xwyA1 ARG 210 HD2 -0.01 0.04 0.05 -0.04 3.22 3.26 1xwyA1 ARG 210 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.17 1xwyA1 ASP 211 H 0.10 0.10 -0.07 -0.55 8.40 7.99 1xwyA1 ASP 211 HA 0.04 0.15 0.47 -0.75 4.63 4.54 1xwyA1 ASP 211 HB2 0.13 0.02 0.15 -0.04 2.71 2.96 1xwyA1 ASP 211 HB3 0.15 0.06 0.13 -0.04 2.70 2.99 1xwyA1 LEU 212 H -0.07 0.24 -0.91 -0.55 8.37 7.08 1xwyA1 LEU 212 HA -0.56 -0.03 0.39 -0.75 4.35 3.40 1xwyA1 LEU 212 HB2 -0.25 0.24 0.04 -0.04 1.64 1.63 1xwyA1 LEU 212 HB3 -0.20 -0.04 0.04 -0.04 1.64 1.40 1xwyA1 LEU 212 HG -0.32 -0.05 -0.07 -0.04 1.64 1.16 1xwyA1 LEU 212 HD13 -0.67 -0.01 0.03 -0.04 0.93 0.24 1xwyA1 LEU 212 HD23 -0.69 -0.00 -0.04 -0.04 0.89 0.11 1xwyA1 THR 213 H -0.14 0.11 0.24 -0.55 8.28 7.94 1xwyA1 THR 213 HA -0.04 0.11 0.37 -0.75 4.39 4.08 1xwyA1 THR 213 HB -0.02 0.00 -0.01 -0.04 4.32 4.25 1xwyA1 THR 213 HG23 0.01 0.03 0.08 -0.04 1.22 1.29 1xwyA1 PRO 214 HA -0.02 0.06 0.39 -0.51 4.44 4.36 1xwyA1 PRO 214 HB2 -0.05 -0.00 -0.04 -0.04 2.28 2.14 1xwyA1 PRO 214 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 1xwyA1 PRO 214 HG2 -0.04 0.03 0.03 -0.04 2.03 2.01 1xwyA1 PRO 214 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 1xwyA1 PRO 214 HD2 -0.17 0.01 -0.06 -0.04 3.68 3.42 1xwyA1 PRO 214 HD3 -0.08 0.05 0.14 -0.04 3.65 3.72 1xwyA1 LYS 215 H -0.08 0.13 -0.64 -0.55 8.42 7.28 1xwyA1 LYS 215 HA -0.05 0.09 0.23 -0.75 4.32 3.84 1xwyA1 LYS 215 HB2 -0.02 0.32 0.23 -0.04 1.87 2.36 1xwyA1 LYS 215 HB3 -0.02 -0.12 0.25 -0.04 1.79 1.86 1xwyA1 LYS 215 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 1xwyA1 LYS 215 HG3 -0.03 0.44 -0.19 -0.04 1.46 1.65 1xwyA1 LYS 215 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1xwyA1 LYS 215 HD3 -0.01 -0.09 0.02 -0.04 1.68 1.56 1xwyA1 LYS 215 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 1xwyA1 LYS 215 HE3 -0.01 0.08 0.01 -0.04 2.99 3.03 1xwyA1 PRO 216 HA -0.01 0.18 0.55 -0.51 4.44 4.65 1xwyA1 PRO 216 HB2 0.02 -0.03 0.08 -0.04 2.28 2.31 1xwyA1 PRO 216 HB3 0.02 0.03 0.07 -0.04 2.02 2.09 1xwyA1 PRO 216 HG2 0.02 0.00 -0.07 -0.04 2.03 1.94 1xwyA1 PRO 216 HG3 -0.00 0.11 -0.19 -0.04 2.03 1.91 1xwyA1 PRO 216 HD2 -0.09 0.05 -0.08 -0.04 3.68 3.52 1xwyA1 PRO 216 HD3 -0.05 -0.08 -0.56 -0.04 3.65 2.92 1xwyA1 SER 217 H -0.03 0.30 -0.95 -0.55 8.46 7.24 1xwyA1 SER 217 HA -0.03 0.01 0.24 -0.75 4.49 3.96 1xwyA1 SER 217 HB2 -0.02 0.07 -0.02 -0.04 3.95 3.94 1xwyA1 SER 217 HB3 -0.02 -0.12 0.06 -0.04 3.93 3.82 1xwyA1 SER 218 H -0.01 0.09 0.10 -0.55 8.46 8.11 1xwyA1 SER 218 HA 0.01 -0.03 0.32 -0.75 4.49 4.03 1xwyA1 SER 218 HB2 -0.00 -0.06 -0.05 -0.04 3.95 3.80 1xwyA1 SER 218 HB3 -0.00 0.21 0.05 -0.04 3.93 4.14 1xwyA1 ARG 219 H 0.01 0.02 -0.24 -0.55 8.46 7.69 1xwyA1 ARG 219 HA -0.00 0.17 0.86 -0.75 4.34 4.61 1xwyA1 ARG 219 HB2 0.02 0.17 -0.04 -0.04 1.90 2.02 1xwyA1 ARG 219 HB3 0.02 -0.25 0.15 -0.04 1.80 1.68 1xwyA1 ARG 219 HG2 0.00 0.29 -0.51 -0.04 1.67 1.42 1xwyA1 ARG 219 HG3 0.01 0.00 -0.07 -0.04 1.67 1.57 1xwyA1 ARG 219 HD2 0.00 -0.12 0.04 -0.04 3.22 3.10 1xwyA1 ARG 219 HD3 -0.00 0.07 -0.00 -0.04 3.22 3.25 1xwyA1 ARG 220 H -0.00 0.14 0.12 -0.55 8.46 8.16 1xwyA1 ARG 220 HA -0.06 0.09 0.55 -0.75 4.34 4.16 1xwyA1 ARG 220 HB2 -0.09 -0.03 0.13 -0.04 1.90 1.87 1xwyA1 ARG 220 HB3 -0.02 -0.01 0.10 -0.04 1.80 1.83 1xwyA1 ARG 220 HG2 -0.12 0.29 -0.04 -0.04 1.67 1.76 1xwyA1 ARG 220 HG3 -0.34 -0.10 0.08 -0.04 1.67 1.28 1xwyA1 ARG 220 HD2 -0.64 -0.05 -0.13 -0.04 3.22 2.37 1xwyA1 ARG 220 HD3 -0.20 0.02 0.03 -0.04 3.22 3.02 1xwyA1 ASN 221 H -0.00 0.54 0.25 -0.55 8.53 8.78 1xwyA1 ASN 221 HA 0.23 0.11 0.55 -0.75 4.76 4.90 1xwyA1 ASN 221 HB2 0.12 -0.06 -0.35 -0.04 2.88 2.55 1xwyA1 ASN 221 HB3 0.11 -0.14 -0.41 -0.04 2.79 2.31 1xwyA1 ASN 221 HD21 0.18 -0.13 -0.05 -0.04 7.03 6.98 1xwyA1 ASN 221 HD22 0.17 0.58 -0.26 -0.04 7.74 8.18 1xwyA1 GLU 222 H 0.11 0.28 0.15 -0.55 8.60 8.59 1xwyA1 GLU 222 HA 0.10 0.11 0.44 -0.75 4.29 4.19 1xwyA1 GLU 222 HB2 -0.13 0.02 0.07 -0.04 2.09 2.01 1xwyA1 GLU 222 HB3 0.10 0.16 -0.12 -0.04 1.99 2.10 1xwyA1 GLU 222 HG2 -0.28 0.07 -0.16 -0.04 2.34 1.93 1xwyA1 GLU 222 HG3 -0.43 -0.17 -0.13 -0.04 2.34 1.57 1xwyA1 PRO 223 HA -0.03 -0.01 0.45 -0.51 4.44 4.34 1xwyA1 PRO 223 HB2 -0.15 0.14 0.00 -0.04 2.28 2.23 1xwyA1 PRO 223 HB3 -0.12 -0.03 0.10 -0.04 2.02 1.94 1xwyA1 PRO 223 HG2 -0.28 0.16 0.03 -0.04 2.03 1.90 1xwyA1 PRO 223 HG3 -0.29 0.08 0.00 -0.04 2.03 1.78 1xwyA1 PRO 223 HD2 -0.25 0.16 0.16 -0.04 3.68 3.72 1xwyA1 PRO 223 HD3 -0.15 0.06 0.08 -0.04 3.65 3.59 1xwyA1 ALA 224 H -0.20 0.11 -0.39 -0.55 8.40 7.38 1xwyA1 ALA 224 HA -0.07 0.17 0.43 -0.75 4.34 4.12 1xwyA1 ALA 224 HB3 -0.17 0.02 -0.10 -0.04 1.41 1.12 1xwyA1 HIS 225 H -0.11 0.45 -0.37 -0.55 8.41 7.84 1xwyA1 HIS 225 HA 0.05 0.17 0.75 -0.75 4.63 4.85 1xwyA1 HIS 225 HB2 0.06 0.06 0.10 -0.04 3.26 3.45 1xwyA1 HIS 225 HB3 0.07 -0.07 0.15 -0.04 3.20 3.31 1xwyA1 HIS 225 HD2 -0.00 0.07 -0.12 -0.04 6.97 6.88 1xwyA1 HIS 225 HE1 0.01 0.17 -0.02 -0.04 7.75 7.86 1xwyA1 LEU 226 H 0.07 0.60 -0.23 -0.55 8.37 8.27 1xwyA1 LEU 226 HA 0.13 -0.06 0.30 -0.75 4.35 3.97 1xwyA1 LEU 226 HB2 0.06 -0.07 0.08 -0.04 1.64 1.67 1xwyA1 LEU 226 HB3 0.06 0.18 0.02 -0.04 1.64 1.87 1xwyA1 LEU 226 HG 0.10 -0.03 -0.29 -0.04 1.64 1.37 1xwyA1 LEU 226 HD13 0.11 -0.05 -0.20 -0.04 0.93 0.75 1xwyA1 LEU 226 HD23 0.07 0.04 -0.39 -0.04 0.89 0.57 1xwyA1 PRO 227 HA 0.08 0.04 0.37 -0.51 4.44 4.42 1xwyA1 PRO 227 HB2 0.08 0.00 -0.04 -0.04 2.28 2.28 1xwyA1 PRO 227 HB3 0.07 0.12 0.06 -0.04 2.02 2.23 1xwyA1 PRO 227 HG2 0.10 0.00 0.02 -0.04 2.03 2.12 1xwyA1 PRO 227 HG3 0.07 0.27 0.06 -0.04 2.03 2.38 1xwyA1 PRO 227 HD2 0.08 0.05 -0.29 -0.04 3.68 3.48 1xwyA1 PRO 227 HD3 0.07 0.16 -0.04 -0.04 3.65 3.80 1xwyA1 HIS 228 H 0.20 0.30 -0.36 -0.55 8.41 8.00 1xwyA1 HIS 228 HA 0.02 0.06 0.47 -0.75 4.63 4.42 1xwyA1 HIS 228 HB2 0.04 0.02 0.10 -0.04 3.26 3.37 1xwyA1 HIS 228 HB3 0.06 0.19 0.16 -0.04 3.20 3.57 1xwyA1 HIS 228 HD2 0.04 -0.01 -0.18 -0.04 6.97 6.77 1xwyA1 HIS 228 HE1 -0.03 0.11 -0.04 -0.04 7.75 7.74 1xwyA1 ILE 229 H 0.17 0.43 -0.07 -0.55 8.25 8.23 1xwyA1 ILE 229 HA 0.06 -0.02 0.41 -0.75 4.18 3.88 1xwyA1 ILE 229 HB 0.14 0.15 0.15 -0.04 1.89 2.29 1xwyA1 ILE 229 HG12 0.22 -0.09 0.07 -0.04 1.49 1.65 1xwyA1 ILE 229 HG13 0.24 0.17 0.07 -0.04 1.21 1.64 1xwyA1 ILE 229 HG23 0.17 -0.00 -0.21 -0.04 0.93 0.84 1xwyA1 ILE 229 HD13 0.18 -0.03 0.02 -0.04 0.88 1.02 1xwyA1 LEU 230 H 0.07 0.65 -0.12 -0.55 8.37 8.42 1xwyA1 LEU 230 HA 0.08 0.02 0.36 -0.75 4.35 4.05 1xwyA1 LEU 230 HB2 0.09 -0.01 0.00 -0.04 1.64 1.68 1xwyA1 LEU 230 HB3 0.06 0.10 0.07 -0.04 1.64 1.84 1xwyA1 LEU 230 HG 0.07 -0.10 -0.20 -0.04 1.64 1.38 1xwyA1 LEU 230 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 1xwyA1 LEU 230 HD23 0.07 0.05 -0.07 -0.04 0.89 0.91 1xwyA1 GLN 231 H -0.04 0.51 -0.21 -0.55 8.47 8.18 1xwyA1 GLN 231 HA -0.03 -0.04 0.38 -0.75 4.36 3.92 1xwyA1 GLN 231 HB2 -0.20 0.07 0.13 -0.04 2.15 2.11 1xwyA1 GLN 231 HB3 -0.10 -0.06 0.06 -0.04 2.02 1.87 1xwyA1 GLN 231 HG2 -0.02 0.61 0.25 -0.04 2.40 3.20 1xwyA1 GLN 231 HG3 -0.02 -0.07 0.04 -0.04 2.39 2.30 1xwyA1 GLN 231 HE21 0.02 -0.05 0.01 -0.04 6.97 6.91 1xwyA1 GLN 231 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1xwyA1 ARG 232 H -0.26 0.49 -0.18 -0.55 8.46 7.96 1xwyA1 ARG 232 HA -0.60 0.02 0.44 -0.75 4.34 3.45 1xwyA1 ARG 232 HB2 -0.17 0.14 0.16 -0.04 1.90 1.99 1xwyA1 ARG 232 HB3 -0.58 -0.04 -0.06 -0.04 1.80 1.09 1xwyA1 ARG 232 HG2 -0.66 0.12 0.07 -0.04 1.67 1.16 1xwyA1 ARG 232 HG3 -0.31 -0.09 -0.01 -0.04 1.67 1.21 1xwyA1 ARG 232 HD2 -0.78 -0.01 0.01 -0.04 3.22 2.40 1xwyA1 ARG 232 HD3 -0.67 -0.01 0.03 -0.04 3.22 2.52 1xwyA1 ILE 233 H 0.03 0.57 -0.07 -0.55 8.25 8.23 1xwyA1 ILE 233 HA 0.39 0.02 0.40 -0.75 4.18 4.24 1xwyA1 ILE 233 HB 0.13 0.05 0.09 -0.04 1.89 2.12 1xwyA1 ILE 233 HG12 0.29 -0.04 -0.03 -0.04 1.49 1.67 1xwyA1 ILE 233 HG13 0.23 0.07 0.02 -0.04 1.21 1.49 1xwyA1 ILE 233 HG23 0.18 0.00 -0.18 -0.04 0.93 0.89 1xwyA1 ILE 233 HD13 0.17 -0.02 -0.15 -0.04 0.88 0.85 1xwyA1 ALA 234 H 0.04 0.61 -0.22 -0.55 8.40 8.28 1xwyA1 ALA 234 HA 0.11 -0.02 0.30 -0.75 4.34 3.98 1xwyA1 ALA 234 HB3 0.07 0.05 -0.08 -0.04 1.41 1.41 1xwyA1 HIS 235 H -0.05 0.53 -0.17 -0.55 8.41 8.17 1xwyA1 HIS 235 HA -0.10 0.02 0.41 -0.75 4.63 4.19 1xwyA1 HIS 235 HB2 -0.27 -0.02 0.13 -0.04 3.26 3.06 1xwyA1 HIS 235 HB3 -0.62 0.13 0.23 -0.04 3.20 2.89 1xwyA1 HIS 235 HD2 -1.07 0.01 -0.09 -0.04 6.97 5.77 1xwyA1 HIS 235 HE1 -0.04 -0.03 -0.01 -0.04 7.75 7.63 1xwyA1 TRP 236 H -0.06 0.55 -0.11 -0.55 7.97 7.80 1xwyA1 TRP 236 HA -0.15 0.04 0.47 -0.75 4.62 4.23 1xwyA1 TRP 236 HB2 0.05 0.04 0.11 -0.04 3.23 3.40 1xwyA1 TRP 236 HB3 0.02 0.03 0.12 -0.04 3.23 3.36 1xwyA1 TRP 236 HD1 0.01 0.02 -0.02 -0.04 7.22 7.19 1xwyA1 TRP 236 HE1 0.14 -0.05 -0.03 -0.04 10.20 10.22 1xwyA1 TRP 236 HE3 0.08 0.00 -0.20 -0.04 7.59 7.43 1xwyA1 TRP 236 HZ2 0.05 -0.04 -0.03 -0.04 7.44 7.37 1xwyA1 TRP 236 HZ3 0.06 -0.12 -0.27 -0.04 7.13 6.75 1xwyA1 TRP 236 HH2 0.04 -0.10 -0.06 -0.04 7.19 7.02 1xwyA1 ARG 237 H 0.10 0.33 -0.52 -0.55 8.46 7.81 1xwyA1 ARG 237 HA 0.09 0.14 0.76 -0.75 4.34 4.58 1xwyA1 ARG 237 HB2 0.12 0.01 0.07 -0.04 1.90 2.06 1xwyA1 ARG 237 HB3 0.10 -0.05 0.07 -0.04 1.80 1.87 1xwyA1 ARG 237 HG2 0.12 0.05 -0.32 -0.04 1.67 1.48 1xwyA1 ARG 237 HG3 0.17 -0.01 -0.23 -0.04 1.67 1.56 1xwyA1 ARG 237 HD2 0.14 -0.01 -0.10 -0.04 3.22 3.20 1xwyA1 ARG 237 HD3 0.16 -0.06 -0.18 -0.04 3.22 3.09 1xwyA1 GLY 238 H -0.04 0.40 -0.17 -0.55 8.43 8.07 1xwyA1 GLY 238 HA2 -0.07 0.01 0.33 -0.51 4.01 3.77 1xwyA1 GLY 238 HA3 -0.04 0.03 0.52 -0.51 4.01 4.01 1xwyA1 GLU 239 H 0.02 0.35 -0.16 -0.55 8.60 8.27 1xwyA1 GLU 239 HA -0.10 0.17 0.78 -0.75 4.29 4.38 1xwyA1 GLU 239 HB2 0.15 -0.01 -0.02 -0.04 2.09 2.17 1xwyA1 GLU 239 HB3 0.20 -0.07 0.02 -0.04 1.99 2.09 1xwyA1 GLU 239 HG2 -0.22 -0.04 -0.06 -0.04 2.34 1.99 1xwyA1 GLU 239 HG3 -0.01 0.17 -0.27 -0.04 2.34 2.19 1xwyA1 ASP 240 H -0.02 0.13 0.15 -0.55 8.40 8.11 1xwyA1 ASP 240 HA 0.05 0.16 0.65 -0.75 4.63 4.73 1xwyA1 ASP 240 HB2 0.01 0.13 0.13 -0.04 2.71 2.94 1xwyA1 ASP 240 HB3 0.15 -0.04 0.18 -0.04 2.70 2.94 1xwyA1 ALA 241 H 0.07 0.22 0.17 -0.55 8.40 8.32 1xwyA1 ALA 241 HA 0.11 0.13 0.34 -0.75 4.34 4.16 1xwyA1 ALA 241 HB3 0.05 0.04 0.09 -0.04 1.41 1.54 1xwyA1 ALA 242 H 0.10 0.11 -0.07 -0.55 8.40 8.00 1xwyA1 ALA 242 HA 0.08 0.14 0.43 -0.75 4.34 4.24 1xwyA1 ALA 242 HB3 0.09 0.03 0.06 -0.04 1.41 1.54 1xwyA1 TRP 243 H 0.29 0.03 -0.38 -0.55 7.97 7.36 1xwyA1 TRP 243 HA 0.03 0.09 0.45 -0.75 4.62 4.43 1xwyA1 TRP 243 HB2 0.02 -0.04 0.10 -0.04 3.23 3.26 1xwyA1 TRP 243 HB3 0.02 0.09 0.14 -0.04 3.23 3.44 1xwyA1 TRP 243 HD1 0.01 -0.01 0.03 -0.04 7.22 7.21 1xwyA1 TRP 243 HE1 0.01 0.02 -0.00 -0.04 10.20 10.19 1xwyA1 TRP 243 HE3 0.03 0.04 -0.22 -0.04 7.59 7.40 1xwyA1 TRP 243 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 1xwyA1 TRP 243 HZ3 0.03 0.05 -0.04 -0.04 7.13 7.13 1xwyA1 TRP 243 HH2 0.02 -0.00 -0.01 -0.04 7.19 7.16 1xwyA1 LEU 244 H 0.33 0.55 -0.08 -0.55 8.37 8.62 1xwyA1 LEU 244 HA -0.03 0.04 0.40 -0.75 4.35 4.01 1xwyA1 LEU 244 HB2 0.30 0.00 0.01 -0.04 1.64 1.91 1xwyA1 LEU 244 HB3 0.15 0.06 0.06 -0.04 1.64 1.87 1xwyA1 LEU 244 HG 0.09 -0.03 -0.15 -0.04 1.64 1.51 1xwyA1 LEU 244 HD13 0.15 0.00 0.02 -0.04 0.93 1.07 1xwyA1 LEU 244 HD23 0.14 0.01 -0.12 -0.04 0.89 0.88 1xwyA1 ALA 245 H 0.06 0.59 -0.17 -0.55 8.40 8.34 1xwyA1 ALA 245 HA 0.05 -0.02 0.44 -0.75 4.34 4.06 1xwyA1 ALA 245 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 1xwyA1 ALA 246 H -0.08 0.45 -0.16 -0.55 8.40 8.07 1xwyA1 ALA 246 HA -0.06 0.05 0.41 -0.75 4.34 3.99 1xwyA1 ALA 246 HB3 -0.15 0.01 0.12 -0.04 1.41 1.34 1xwyA1 THR 247 H -0.46 0.50 -0.12 -0.55 8.28 7.65 1xwyA1 THR 247 HA -0.32 0.01 0.45 -0.75 4.39 3.78 1xwyA1 THR 247 HB -0.55 0.06 0.17 -0.04 4.32 3.97 1xwyA1 THR 247 HG23 -0.26 -0.00 -0.13 -0.04 1.22 0.79 1xwyA1 THR 248 H -0.09 0.63 -0.01 -0.55 8.28 8.26 1xwyA1 THR 248 HA 0.02 0.16 0.58 -0.75 4.39 4.40 1xwyA1 THR 248 HB 0.08 -0.14 0.15 -0.04 4.32 4.37 1xwyA1 THR 248 HG23 0.05 0.08 0.02 -0.04 1.22 1.33 1xwyA1 ASP 249 H 0.03 0.58 -0.15 -0.55 8.40 8.30 1xwyA1 ASP 249 HA 0.28 -0.04 0.43 -0.75 4.63 4.54 1xwyA1 ASP 249 HB2 0.04 0.11 0.16 -0.04 2.71 2.99 1xwyA1 ASP 249 HB3 0.11 -0.05 -0.00 -0.04 2.70 2.72 1xwyA1 ALA 250 H -0.04 0.45 -0.24 -0.55 8.40 8.03 1xwyA1 ALA 250 HA -0.05 0.00 0.46 -0.75 4.34 4.00 1xwyA1 ALA 250 HB3 -0.08 0.05 0.13 -0.04 1.41 1.47 1xwyA1 ASN 251 H -0.01 0.44 -0.14 -0.55 8.53 8.27 1xwyA1 ASN 251 HA 0.04 0.05 0.48 -0.75 4.76 4.58 1xwyA1 ASN 251 HB2 0.06 0.10 0.14 -0.04 2.88 3.14 1xwyA1 ASN 251 HB3 0.19 -0.05 -0.08 -0.04 2.79 2.81 1xwyA1 ASN 251 HD21 0.04 0.21 0.14 -0.04 7.03 7.38 1xwyA1 ASN 251 HD22 0.10 0.32 0.03 -0.04 7.74 8.15 1xwyA1 VAL 252 H -0.02 0.55 -0.14 -0.55 8.24 8.08 1xwyA1 VAL 252 HA -0.14 -0.03 0.39 -0.75 4.13 3.60 1xwyA1 VAL 252 HB -0.06 0.18 0.16 -0.04 2.12 2.35 1xwyA1 VAL 252 HG13 -1.08 -0.02 -0.23 -0.04 0.97 -0.40 1xwyA1 VAL 252 HG23 -0.13 0.01 -0.01 -0.04 0.95 0.78 1xwyA1 LYS 253 H 0.02 0.58 -0.12 -0.55 8.42 8.35 1xwyA1 LYS 253 HA -0.03 -0.03 0.44 -0.75 4.32 3.95 1xwyA1 LYS 253 HB2 -0.06 0.07 0.18 -0.04 1.87 2.02 1xwyA1 LYS 253 HB3 -0.07 -0.03 0.05 -0.04 1.79 1.69 1xwyA1 LYS 253 HG2 -0.10 0.09 0.09 -0.04 1.46 1.49 1xwyA1 LYS 253 HG3 0.04 0.34 0.14 -0.04 1.46 1.93 1xwyA1 LYS 253 HD2 -0.16 -0.05 -0.05 -0.04 1.69 1.39 1xwyA1 LYS 253 HD3 -0.19 -0.03 0.02 -0.04 1.68 1.44 1xwyA1 LYS 253 HE2 -0.81 -0.08 0.04 -0.04 2.99 2.10 1xwyA1 LYS 253 HE3 -0.74 -0.01 -0.06 -0.04 2.99 2.13 1xwyA1 THR 254 H -0.07 0.52 -0.22 -0.55 8.28 7.96 1xwyA1 THR 254 HA -0.06 -0.01 0.42 -0.75 4.39 3.99 1xwyA1 THR 254 HB -0.04 0.09 0.24 -0.04 4.32 4.56 1xwyA1 THR 254 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1xwyA1 LEU 255 H -0.32 0.59 -0.05 -0.55 8.37 8.04 1xwyA1 LEU 255 HA -0.35 0.12 0.46 -0.75 4.35 3.82 1xwyA1 LEU 255 HB2 -1.05 -0.00 0.05 -0.04 1.64 0.60 1xwyA1 LEU 255 HB3 -0.96 -0.03 0.09 -0.04 1.64 0.70 1xwyA1 LEU 255 HG -1.36 0.04 -0.32 -0.04 1.64 -0.04 1xwyA1 LEU 255 HD13 -0.41 0.01 -0.14 -0.04 0.93 0.35 1xwyA1 LEU 255 HD23 -0.89 -0.05 -0.18 -0.04 0.89 -0.26 1xwyA1 PHE 256 H -0.29 0.57 -0.00 -0.55 8.34 8.06 1xwyA1 PHE 256 HA -0.13 0.25 0.82 -0.75 4.62 4.81 1xwyA1 PHE 256 HB2 -0.35 0.01 -0.02 -0.04 3.15 2.74 1xwyA1 PHE 256 HB3 -0.26 -0.00 -0.00 -0.04 3.06 2.75 1xwyA1 PHE 256 HD2 -0.25 0.17 -0.07 -0.04 7.28 7.09 1xwyA1 PHE 256 HE2 -0.05 -0.08 -0.19 -0.04 7.38 7.02 1xwyA1 PHE 256 HZ 0.11 -0.12 -0.18 -0.04 7.32 7.09 1xwyA1 GLY 257 H -0.08 0.44 -0.10 -0.55 8.43 8.14 1xwyA1 GLY 257 HA2 -0.05 0.07 0.34 -0.51 4.01 3.87 1xwyA1 GLY 257 HA3 -0.03 0.06 0.43 -0.51 4.01 3.96 1xwyA1 ILE 258 H -0.11 0.09 -0.05 -0.55 8.25 7.63 1xwyA1 ILE 258 HA -0.07 0.25 0.99 -0.75 4.18 4.59 1xwyA1 ILE 258 HB -0.67 0.00 -0.10 -0.04 1.89 1.08 1xwyA1 ILE 258 HG12 -0.35 -0.00 -0.19 -0.04 1.49 0.91 1xwyA1 ILE 258 HG13 -0.24 -0.07 -0.33 -0.04 1.21 0.53 1xwyA1 ILE 258 HG23 -0.59 0.05 -0.25 -0.04 0.93 0.11 1xwyA1 ILE 258 HD13 -1.44 -0.01 -0.22 -0.04 0.88 -0.83 1xwyA1 ALA 259 H 0.07 0.21 0.13 -0.55 8.40 8.27 1xwyA1 ALA 259 HA -0.10 0.13 0.79 -0.75 4.34 4.41 1xwyA1 ALA 259 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 1xwyA1 PHE 260 H -0.42 0.26 -0.00 -0.55 8.34 7.63 1xwyA1 PHE 260 HA 0.25 0.16 0.53 -0.75 4.62 4.80 1xwyA1 PHE 260 HB2 0.36 0.31 0.12 -0.04 3.15 3.90 1xwyA1 PHE 260 HB3 0.12 0.03 -0.30 -0.04 3.06 2.86 1xwyA1 PHE 260 HD2 -0.06 0.06 -0.27 -0.04 7.28 6.97 1xwyA1 PHE 260 HE2 -0.09 0.03 -0.12 -0.04 7.38 7.15 1xwyA1 PHE 260 HZ -0.09 -0.03 0.07 -0.04 7.32 7.23