============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 32 1.040 38.515 9.881 51.913 -99.200 -91.000 TRP6 32 1.020 40.433 8.698 51.198 -99.200 -91.000 HIS 47 0.900 13.727 21.099 39.722 -99.200 -91.000 TYR 57 0.840 28.783 13.924 56.375 -99.200 -91.000 TYR 86 0.840 38.238 29.416 53.255 -99.200 -91.000 HIS 104 0.900 32.804 18.460 73.473 -99.200 -91.000 HIS 122 0.900 13.542 12.169 69.309 -99.200 -91.000 TRP 123 1.040 10.725 9.588 62.587 -99.200 -91.000 TRP6 123 1.020 12.872 9.550 61.577 -99.200 -91.000 HIS 132 0.900 19.905 13.354 66.764 -99.200 -91.000 TYR 138 0.840 25.575 29.227 50.250 -99.200 -91.000 PHE 148 1.000 6.278 18.885 60.794 -99.200 -91.000 HIS 149 0.900 6.643 21.167 67.444 -99.200 -91.000 PHE 154 1.000 12.870 18.776 66.823 -99.200 -91.000 HIS 155 0.900 11.667 15.787 59.747 -99.200 -91.000 PHE 156 1.000 15.878 23.573 65.076 -99.200 -91.000 TYR 184 0.840 -6.749 22.371 64.431 -99.200 -91.000 HIS 192 0.900 -2.997 6.592 57.416 -99.200 -91.000 PHE 200 1.000 -3.842 14.524 68.337 -99.200 -91.000 HIS 218 0.900 4.992 8.225 52.705 -99.200 -91.000 TYR 225 0.840 2.166 10.528 54.514 -99.200 -91.000 HIS 238 0.900 14.694 28.863 52.117 -99.200 -91.000 HIS 240 0.900 17.627 24.104 52.441 -99.200 -91.000 PHE 245 1.000 7.819 18.277 56.138 -99.200 -91.000 HIS 249 0.900 4.581 13.956 42.189 -99.200 -91.000 HIS 262 0.900 -9.320 18.414 58.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywhA1 LEU 1 HA -0.01 -0.12 0.17 -0.75 4.35 3.64 1ywhA1 LEU 1 HB2 -0.01 0.02 0.00 -0.04 1.64 1.61 1ywhA1 LEU 1 HB3 -0.01 0.02 -0.13 -0.04 1.64 1.48 1ywhA1 LEU 1 HG -0.00 0.10 -0.18 -0.04 1.64 1.52 1ywhA1 LEU 1 HD13 -0.01 -0.04 -0.49 -0.04 0.93 0.35 1ywhA1 LEU 1 HD23 -0.01 -0.02 -0.37 -0.04 0.89 0.45 1ywhA1 ARG 2 H -0.01 0.07 0.11 -0.55 8.46 8.08 1ywhA1 ARG 2 HA -0.01 0.37 1.09 -0.75 4.34 5.03 1ywhA1 ARG 2 HB2 -0.01 -0.15 0.16 -0.04 1.90 1.87 1ywhA1 ARG 2 HB3 -0.01 0.02 0.06 -0.04 1.80 1.83 1ywhA1 ARG 2 HG2 -0.01 0.12 0.04 -0.04 1.67 1.78 1ywhA1 ARG 2 HG3 -0.01 0.03 -0.26 -0.04 1.67 1.39 1ywhA1 ARG 2 HD2 -0.00 -0.07 -0.01 -0.04 3.22 3.10 1ywhA1 ARG 2 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1ywhA1 CYS 3 H -0.01 0.41 0.24 -0.55 8.50 8.59 1ywhA1 CYS 3 HA -0.01 0.03 0.95 -0.75 4.58 4.80 1ywhA1 CYS 3 HB2 -0.02 -0.02 -0.22 -0.04 2.97 2.67 1ywhA1 CYS 3 HB3 -0.02 0.06 0.04 -0.04 2.97 3.01 1ywhA1 MET 4 H -0.01 0.09 0.10 -0.55 8.47 8.11 1ywhA1 MET 4 HA -0.01 0.21 0.87 -0.75 4.52 4.84 1ywhA1 MET 4 HB2 -0.01 0.04 -0.04 -0.04 2.15 2.09 1ywhA1 MET 4 HB3 -0.01 0.09 -0.11 -0.04 2.03 1.95 1ywhA1 MET 4 HG2 -0.01 -0.14 -0.10 -0.04 2.63 2.34 1ywhA1 MET 4 HG3 -0.01 0.08 -0.14 -0.04 2.56 2.44 1ywhA1 MET 4 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.96 1ywhA1 GLN 5 H -0.01 0.69 0.32 -0.55 8.47 8.93 1ywhA1 GLN 5 HA -0.01 0.33 0.69 -0.75 4.36 4.61 1ywhA1 GLN 5 HB2 -0.01 -0.06 -0.08 -0.04 2.15 1.95 1ywhA1 GLN 5 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.98 1ywhA1 GLN 5 HG2 -0.01 -0.03 -0.09 -0.04 2.40 2.23 1ywhA1 GLN 5 HG3 -0.01 0.09 0.14 -0.04 2.39 2.57 1ywhA1 GLN 5 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 1ywhA1 GLN 5 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 1ywhA1 CYS 6 H -0.01 0.57 0.21 -0.55 8.50 8.72 1ywhA1 CYS 6 HA -0.01 0.37 0.77 -0.75 4.58 4.96 1ywhA1 CYS 6 HB2 -0.01 -0.12 0.01 -0.04 2.97 2.80 1ywhA1 CYS 6 HB3 -0.01 0.08 -0.12 -0.04 2.97 2.88 1ywhA1 LYS 7 H -0.01 0.42 0.22 -0.55 8.42 8.51 1ywhA1 LYS 7 HA -0.00 0.08 0.73 -0.75 4.32 4.37 1ywhA1 LYS 7 HB2 -0.01 -0.09 0.17 -0.04 1.87 1.91 1ywhA1 LYS 7 HB3 -0.00 -0.04 0.17 -0.04 1.79 1.87 1ywhA1 LYS 7 HG2 -0.00 0.02 0.08 -0.04 1.46 1.52 1ywhA1 LYS 7 HG3 -0.00 0.08 0.10 -0.04 1.46 1.60 1ywhA1 LYS 7 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 1ywhA1 LYS 7 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 1ywhA1 LYS 7 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 1ywhA1 LYS 7 HE3 -0.00 -0.08 0.05 -0.04 2.99 2.92 1ywhA1 THR 8 H -0.01 0.11 0.21 -0.55 8.28 8.05 1ywhA1 THR 8 HA -0.01 0.47 0.50 -0.75 4.39 4.60 1ywhA1 THR 8 HB -0.01 0.01 0.12 -0.04 4.32 4.39 1ywhA1 THR 8 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 1ywhA1 ASN 9 H -0.01 -0.03 -0.32 -0.55 8.53 7.62 1ywhA1 ASN 9 HA -0.01 0.05 0.49 -0.75 4.76 4.55 1ywhA1 ASN 9 HB2 -0.01 -0.07 -0.04 -0.04 2.88 2.72 1ywhA1 ASN 9 HB3 -0.01 -0.17 -0.27 -0.04 2.79 2.30 1ywhA1 ASN 9 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 1ywhA1 ASN 9 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.70 1ywhA1 GLY 10 H -0.01 0.76 -0.23 -0.55 8.43 8.41 1ywhA1 GLY 10 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 1ywhA1 GLY 10 HA3 -0.01 0.12 0.72 -0.51 4.01 4.33 1ywhA1 ASP 11 H -0.01 -0.01 -0.22 -0.55 8.40 7.62 1ywhA1 ASP 11 HA -0.01 0.12 0.72 -0.75 4.63 4.71 1ywhA1 ASP 11 HB2 -0.01 0.03 0.06 -0.04 2.71 2.75 1ywhA1 ASP 11 HB3 -0.01 -0.13 0.17 -0.04 2.70 2.69 1ywhA1 CYS 12 H -0.01 0.23 0.24 -0.55 8.50 8.41 1ywhA1 CYS 12 HA -0.01 0.38 1.07 -0.75 4.58 5.27 1ywhA1 CYS 12 HB2 -0.01 -0.03 0.07 -0.04 2.97 2.97 1ywhA1 CYS 12 HB3 -0.01 -0.01 0.00 -0.04 2.97 2.92 1ywhA1 ARG 13 H -0.01 0.58 0.41 -0.55 8.46 8.88 1ywhA1 ARG 13 HA -0.01 0.11 0.66 -0.75 4.34 4.35 1ywhA1 ARG 13 HB2 -0.00 0.04 0.14 -0.04 1.90 2.03 1ywhA1 ARG 13 HB3 -0.00 0.03 -0.10 -0.04 1.80 1.69 1ywhA1 ARG 13 HG2 -0.01 -0.03 -0.09 -0.04 1.67 1.50 1ywhA1 ARG 13 HG3 -0.01 -0.05 -0.38 -0.04 1.67 1.19 1ywhA1 ARG 13 HD2 -0.00 -0.05 -0.10 -0.04 3.22 3.03 1ywhA1 ARG 13 HD3 -0.00 0.12 -0.08 -0.04 3.22 3.22 1ywhA1 VAL 14 H -0.01 0.15 0.18 -0.55 8.24 8.01 1ywhA1 VAL 14 HA -0.01 0.18 0.90 -0.75 4.13 4.45 1ywhA1 VAL 14 HB -0.00 -0.03 0.15 -0.04 2.12 2.20 1ywhA1 VAL 14 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.74 1ywhA1 VAL 14 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 1ywhA1 GLU 15 H -0.01 0.66 0.30 -0.55 8.60 9.01 1ywhA1 GLU 15 HA -0.01 0.17 0.92 -0.75 4.29 4.61 1ywhA1 GLU 15 HB2 -0.01 -0.01 -0.17 -0.04 2.09 1.86 1ywhA1 GLU 15 HB3 -0.01 -0.09 -0.07 -0.04 1.99 1.78 1ywhA1 GLU 15 HG2 -0.01 0.10 -0.35 -0.04 2.34 2.04 1ywhA1 GLU 15 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 1ywhA1 GLU 16 H -0.01 0.18 0.12 -0.55 8.60 8.34 1ywhA1 GLU 16 HA -0.01 0.22 0.97 -0.75 4.29 4.72 1ywhA1 GLU 16 HB2 -0.00 -0.06 0.17 -0.04 2.09 2.16 1ywhA1 GLU 16 HB3 -0.00 0.10 0.02 -0.04 1.99 2.07 1ywhA1 GLU 16 HG2 -0.00 -0.06 -0.13 -0.04 2.34 2.11 1ywhA1 GLU 16 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.27 1ywhA1 CYS 17 H -0.01 0.66 0.19 -0.55 8.50 8.79 1ywhA1 CYS 17 HA -0.02 -0.12 0.31 -0.75 4.58 4.00 1ywhA1 CYS 17 HB2 -0.01 0.10 0.11 -0.04 2.97 3.13 1ywhA1 CYS 17 HB3 -0.02 0.10 0.10 -0.04 2.97 3.11 1ywhA1 ALA 18 H -0.01 0.03 0.18 -0.55 8.40 8.05 1ywhA1 ALA 18 HA 0.00 0.07 0.52 -0.75 4.34 4.17 1ywhA1 ALA 18 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 1ywhA1 LEU 19 H 0.01 0.08 0.16 -0.55 8.37 8.07 1ywhA1 LEU 19 HA 0.01 0.08 0.35 -0.75 4.35 4.03 1ywhA1 LEU 19 HB2 0.01 -0.01 0.10 -0.04 1.64 1.70 1ywhA1 LEU 19 HB3 0.01 0.00 0.05 -0.04 1.64 1.66 1ywhA1 LEU 19 HG 0.00 0.01 0.13 -0.04 1.64 1.74 1ywhA1 LEU 19 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 1ywhA1 LEU 19 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1ywhA1 GLY 20 H 0.01 0.16 0.11 -0.55 8.43 8.17 1ywhA1 GLY 20 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 1ywhA1 GLY 20 HA3 0.03 0.14 0.63 -0.51 4.01 4.30 1ywhA1 GLN 21 H 0.01 0.61 -0.39 -0.55 8.47 8.16 1ywhA1 GLN 21 HA 0.00 -0.03 0.99 -0.75 4.36 4.58 1ywhA1 GLN 21 HB2 -0.02 0.03 0.13 -0.04 2.15 2.24 1ywhA1 GLN 21 HB3 -0.08 0.14 -0.13 -0.04 2.02 1.91 1ywhA1 GLN 21 HG2 0.05 -0.09 -0.34 -0.04 2.40 1.98 1ywhA1 GLN 21 HG3 0.02 0.07 -0.20 -0.04 2.39 2.24 1ywhA1 GLN 21 HE21 -0.12 0.09 -0.04 -0.04 6.97 6.86 1ywhA1 GLN 21 HE22 -0.08 -0.09 -0.10 -0.04 7.69 7.37 1ywhA1 ASP 22 H 0.01 0.12 -0.11 -0.55 8.40 7.87 1ywhA1 ASP 22 HA -0.01 0.26 0.85 -0.75 4.63 4.98 1ywhA1 ASP 22 HB2 0.01 -0.07 -0.01 -0.04 2.71 2.60 1ywhA1 ASP 22 HB3 0.00 0.02 0.18 -0.04 2.70 2.87 1ywhA1 LEU 23 H -0.02 0.36 -0.24 -0.55 8.37 7.92 1ywhA1 LEU 23 HA -0.01 0.22 0.52 -0.75 4.35 4.33 1ywhA1 LEU 23 HB2 -0.01 -0.08 -0.30 -0.04 1.64 1.21 1ywhA1 LEU 23 HB3 -0.00 0.03 -0.09 -0.04 1.64 1.54 1ywhA1 LEU 23 HG 0.01 -0.00 -0.45 -0.04 1.64 1.15 1ywhA1 LEU 23 HD13 0.02 0.00 -0.27 -0.04 0.93 0.64 1ywhA1 LEU 23 HD23 0.01 -0.01 -0.23 -0.04 0.89 0.61 1ywhA1 CYS 24 H -0.01 0.71 0.30 -0.55 8.50 8.95 1ywhA1 CYS 24 HA -0.03 0.22 0.98 -0.75 4.58 5.00 1ywhA1 CYS 24 HB2 -0.01 -0.05 -0.04 -0.04 2.97 2.83 1ywhA1 CYS 24 HB3 -0.02 0.05 0.01 -0.04 2.97 2.98 1ywhA1 ARG 25 H -0.03 0.72 0.36 -0.55 8.46 8.95 1ywhA1 ARG 25 HA -0.01 0.40 1.01 -0.75 4.34 4.99 1ywhA1 ARG 25 HB2 -0.00 0.06 -0.04 -0.04 1.90 1.87 1ywhA1 ARG 25 HB3 -0.01 -0.06 -0.15 -0.04 1.80 1.54 1ywhA1 ARG 25 HG2 -0.04 -0.04 -0.20 -0.04 1.67 1.36 1ywhA1 ARG 25 HG3 -0.02 -0.12 -0.08 -0.04 1.67 1.42 1ywhA1 ARG 25 HD2 0.00 0.04 -0.20 -0.04 3.22 3.02 1ywhA1 ARG 25 HD3 0.00 -0.03 -0.17 -0.04 3.22 2.98 1ywhA1 THR 26 H -0.00 0.52 0.28 -0.55 8.28 8.52 1ywhA1 THR 26 HA -0.01 0.26 0.62 -0.75 4.39 4.51 1ywhA1 THR 26 HB -0.01 0.08 0.16 -0.04 4.32 4.51 1ywhA1 THR 26 HG23 -0.01 0.07 -0.11 -0.04 1.22 1.14 1ywhA1 THR 27 H -0.01 0.89 0.35 -0.55 8.28 8.97 1ywhA1 THR 27 HA 0.00 0.22 1.12 -0.75 4.39 4.98 1ywhA1 THR 27 HB -0.00 -0.07 0.19 -0.04 4.32 4.40 1ywhA1 THR 27 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 1ywhA1 ILE 28 H -0.00 0.80 0.43 -0.55 8.25 8.93 1ywhA1 ILE 28 HA -0.01 0.43 1.27 -0.75 4.18 5.11 1ywhA1 ILE 28 HB -0.01 -0.13 0.16 -0.04 1.89 1.87 1ywhA1 ILE 28 HG12 -0.01 0.11 -0.06 -0.04 1.49 1.49 1ywhA1 ILE 28 HG13 -0.01 -0.05 -0.29 -0.04 1.21 0.82 1ywhA1 ILE 28 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.72 1ywhA1 ILE 28 HD13 -0.01 -0.04 -0.01 -0.04 0.88 0.78 1ywhA1 VAL 29 H -0.02 0.53 0.35 -0.55 8.24 8.55 1ywhA1 VAL 29 HA -0.02 0.33 1.09 -0.75 4.13 4.78 1ywhA1 VAL 29 HB -0.00 -0.01 0.00 -0.04 2.12 2.07 1ywhA1 VAL 29 HG13 -0.02 -0.00 0.07 -0.04 0.97 0.99 1ywhA1 VAL 29 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.75 1ywhA1 ARG 30 H -0.04 0.69 0.36 -0.55 8.46 8.92 1ywhA1 ARG 30 HA -0.09 0.29 1.02 -0.75 4.34 4.80 1ywhA1 ARG 30 HB2 -0.04 -0.02 0.22 -0.04 1.90 2.02 1ywhA1 ARG 30 HB3 -0.08 0.02 0.05 -0.04 1.80 1.76 1ywhA1 ARG 30 HG2 -0.08 0.00 0.03 -0.04 1.67 1.58 1ywhA1 ARG 30 HG3 -0.08 0.04 0.11 -0.04 1.67 1.70 1ywhA1 ARG 30 HD2 -0.03 -0.05 -0.07 -0.04 3.22 3.03 1ywhA1 ARG 30 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 1ywhA1 LEU 31 H -0.15 0.61 0.29 -0.55 8.37 8.57 1ywhA1 LEU 31 HA -0.02 0.24 0.71 -0.75 4.35 4.53 1ywhA1 LEU 31 HB2 0.02 -0.09 0.14 -0.04 1.64 1.67 1ywhA1 LEU 31 HB3 -0.03 0.05 -0.11 -0.04 1.64 1.51 1ywhA1 LEU 31 HG 0.01 0.02 -0.12 -0.04 1.64 1.51 1ywhA1 LEU 31 HD13 -0.05 0.00 -0.20 -0.04 0.93 0.65 1ywhA1 LEU 31 HD23 0.01 -0.00 -0.28 -0.04 0.89 0.57 1ywhA1 TRP 32 H 0.18 0.18 0.04 -0.55 7.97 7.83 1ywhA1 TRP 32 HA -0.01 0.33 1.00 -0.75 4.62 5.19 1ywhA1 TRP 32 HB2 -0.01 -0.11 0.01 -0.04 3.23 3.08 1ywhA1 TRP 32 HB3 -0.00 0.09 -0.10 -0.04 3.23 3.18 1ywhA1 TRP 32 HD1 -0.03 0.08 -0.19 -0.04 7.22 7.04 1ywhA1 TRP 32 HE1 -0.02 0.01 -0.04 -0.04 10.20 10.12 1ywhA1 TRP 32 HE3 -0.00 0.12 -0.30 -0.04 7.59 7.37 1ywhA1 TRP 32 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.35 1ywhA1 TRP 32 HZ3 -0.00 0.09 -0.42 -0.04 7.13 6.76 1ywhA1 TRP 32 HH2 -0.00 0.01 -0.08 -0.04 7.19 7.07 1ywhA1 GLU 33 H 0.04 0.34 0.10 -0.55 8.60 8.54 1ywhA1 GLU 33 HA 0.13 0.18 0.98 -0.75 4.29 4.82 1ywhA1 GLU 33 HB2 0.04 -0.04 -0.04 -0.04 2.09 2.01 1ywhA1 GLU 33 HB3 0.04 -0.00 -0.01 -0.04 1.99 1.97 1ywhA1 GLU 33 HG2 0.04 0.00 -0.01 -0.04 2.34 2.33 1ywhA1 GLU 33 HG3 0.06 -0.05 0.11 -0.04 2.34 2.42 1ywhA1 GLU 34 H 0.10 0.15 0.09 -0.55 8.60 8.40 1ywhA1 GLU 34 HA 0.08 0.06 0.32 -0.75 4.29 3.99 1ywhA1 GLU 34 HB2 0.07 0.15 0.24 -0.04 2.09 2.51 1ywhA1 GLU 34 HB3 0.06 -0.01 0.19 -0.04 1.99 2.19 1ywhA1 GLU 34 HG2 0.04 0.04 0.01 -0.04 2.34 2.39 1ywhA1 GLU 34 HG3 0.05 -0.10 -0.31 -0.04 2.34 1.94 1ywhA1 GLY 35 H 0.10 0.12 0.15 -0.55 8.43 8.25 1ywhA1 GLY 35 HA2 0.20 0.18 0.72 -0.51 4.01 4.60 1ywhA1 GLY 35 HA3 0.12 -0.01 0.36 -0.51 4.01 3.98 1ywhA1 GLU 36 H 0.21 0.44 -0.37 -0.55 8.60 8.33 1ywhA1 GLU 36 HA 0.05 0.20 0.95 -0.75 4.29 4.73 1ywhA1 GLU 36 HB2 -0.03 0.00 0.10 -0.04 2.09 2.12 1ywhA1 GLU 36 HB3 0.04 -0.08 -0.23 -0.04 1.99 1.68 1ywhA1 GLU 36 HG2 -0.00 0.07 -0.04 -0.04 2.34 2.33 1ywhA1 GLU 36 HG3 -0.09 0.02 -0.37 -0.04 2.34 1.86 1ywhA1 GLU 37 H -0.33 0.17 0.17 -0.55 8.60 8.06 1ywhA1 GLU 37 HA -1.06 0.25 0.91 -0.75 4.29 3.64 1ywhA1 GLU 37 HB2 -1.30 -0.02 0.02 -0.04 2.09 0.74 1ywhA1 GLU 37 HB3 -0.45 -0.03 0.17 -0.04 1.99 1.64 1ywhA1 GLU 37 HG2 -0.35 -0.03 -0.12 -0.04 2.34 1.79 1ywhA1 GLU 37 HG3 -0.70 0.15 0.04 -0.04 2.34 1.79 1ywhA1 LEU 38 H -0.36 0.61 0.33 -0.55 8.37 8.40 1ywhA1 LEU 38 HA -0.15 0.21 1.02 -0.75 4.35 4.67 1ywhA1 LEU 38 HB2 -0.10 -0.08 -0.02 -0.04 1.64 1.40 1ywhA1 LEU 38 HB3 -0.08 0.05 0.00 -0.04 1.64 1.57 1ywhA1 LEU 38 HG -0.11 -0.03 -0.33 -0.04 1.64 1.12 1ywhA1 LEU 38 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1ywhA1 LEU 38 HD23 -0.06 0.03 -0.07 -0.04 0.89 0.75 1ywhA1 GLU 39 H -0.09 0.23 0.23 -0.55 8.60 8.43 1ywhA1 GLU 39 HA -0.08 0.36 1.07 -0.75 4.29 4.89 1ywhA1 GLU 39 HB2 -0.09 -0.01 -0.09 -0.04 2.09 1.86 1ywhA1 GLU 39 HB3 -0.06 -0.02 0.08 -0.04 1.99 1.95 1ywhA1 GLU 39 HG2 -0.04 -0.03 -0.20 -0.04 2.34 2.03 1ywhA1 GLU 39 HG3 -0.05 0.08 0.07 -0.04 2.34 2.40 1ywhA1 LEU 40 H -0.04 0.60 0.35 -0.55 8.37 8.74 1ywhA1 LEU 40 HA -0.03 0.19 0.85 -0.75 4.35 4.61 1ywhA1 LEU 40 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.66 1ywhA1 LEU 40 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1ywhA1 LEU 40 HG -0.01 -0.03 0.04 -0.04 1.64 1.60 1ywhA1 LEU 40 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 1ywhA1 LEU 40 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1ywhA1 VAL 41 H -0.02 0.28 0.18 -0.55 8.24 8.13 1ywhA1 VAL 41 HA -0.01 0.35 1.14 -0.75 4.13 4.85 1ywhA1 VAL 41 HB -0.02 0.00 0.08 -0.04 2.12 2.14 1ywhA1 VAL 41 HG13 -0.01 0.00 -0.19 -0.04 0.97 0.72 1ywhA1 VAL 41 HG23 -0.02 -0.02 -0.13 -0.04 0.95 0.74 1ywhA1 GLU 42 H -0.01 0.62 0.33 -0.55 8.60 8.99 1ywhA1 GLU 42 HA -0.01 0.35 0.78 -0.75 4.29 4.65 1ywhA1 GLU 42 HB2 -0.00 -0.06 -0.06 -0.04 2.09 1.93 1ywhA1 GLU 42 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.00 1ywhA1 GLU 42 HG2 -0.00 0.02 -0.12 -0.04 2.34 2.19 1ywhA1 GLU 42 HG3 -0.00 0.07 0.17 -0.04 2.34 2.53 1ywhA1 LYS 43 H -0.01 0.37 0.27 -0.55 8.42 8.50 1ywhA1 LYS 43 HA -0.01 0.28 1.03 -0.75 4.32 4.86 1ywhA1 LYS 43 HB2 -0.01 -0.16 -0.19 -0.04 1.87 1.47 1ywhA1 LYS 43 HB3 -0.01 0.13 0.09 -0.04 1.79 1.96 1ywhA1 LYS 43 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.23 1ywhA1 LYS 43 HG3 -0.01 -0.08 -0.28 -0.04 1.46 1.05 1ywhA1 LYS 43 HD2 -0.01 -0.12 -0.12 -0.04 1.69 1.40 1ywhA1 LYS 43 HD3 -0.01 0.22 0.02 -0.04 1.68 1.86 1ywhA1 LYS 43 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1ywhA1 LYS 43 HE3 -0.01 -0.13 -0.09 -0.04 2.99 2.71 1ywhA1 SER 44 H -0.02 0.55 0.37 -0.55 8.46 8.81 1ywhA1 SER 44 HA -0.02 0.30 0.41 -0.75 4.49 4.42 1ywhA1 SER 44 HB2 -0.03 -0.12 0.22 -0.04 3.95 3.98 1ywhA1 SER 44 HB3 -0.02 0.20 0.29 -0.04 3.93 4.37 1ywhA1 CYS 45 H -0.04 0.12 0.11 -0.55 8.50 8.14 1ywhA1 CYS 45 HA -0.06 0.20 0.82 -0.75 4.58 4.79 1ywhA1 CYS 45 HB2 -0.06 -0.07 0.17 -0.04 2.97 2.98 1ywhA1 CYS 45 HB3 -0.06 0.14 0.04 -0.04 2.97 3.05 1ywhA1 THR 46 H -0.09 0.45 0.13 -0.55 8.28 8.21 1ywhA1 THR 46 HA -0.47 0.15 0.71 -0.75 4.39 4.03 1ywhA1 THR 46 HB -0.08 -0.01 -0.20 -0.04 4.32 3.99 1ywhA1 THR 46 HG23 -0.02 0.02 -0.43 -0.04 1.22 0.75 1ywhA1 HIS 47 H -0.19 0.11 0.08 -0.55 8.41 7.86 1ywhA1 HIS 47 HA 0.01 0.16 0.49 -0.75 4.63 4.53 1ywhA1 HIS 47 HB2 0.01 -0.06 0.01 -0.04 3.26 3.19 1ywhA1 HIS 47 HB3 0.01 0.08 0.04 -0.04 3.20 3.29 1ywhA1 HIS 47 HD2 0.01 0.05 -0.08 -0.04 6.97 6.91 1ywhA1 HIS 47 HE1 0.01 0.02 -0.02 -0.04 7.75 7.73 1ywhA1 SER 48 H 0.08 0.56 0.35 -0.55 8.46 8.91 1ywhA1 SER 48 HA 0.03 0.02 -0.01 -0.75 4.49 3.78 1ywhA1 SER 48 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 1ywhA1 SER 48 HB3 0.03 -0.01 0.14 -0.04 3.93 4.05 1ywhA1 GLU 49 H 0.07 0.02 -0.25 -0.55 8.60 7.90 1ywhA1 GLU 49 HA 0.04 0.07 0.30 -0.75 4.29 3.94 1ywhA1 GLU 49 HB2 0.05 -0.02 -0.05 -0.04 2.09 2.02 1ywhA1 GLU 49 HB3 0.03 0.03 0.11 -0.04 1.99 2.12 1ywhA1 GLU 49 HG2 0.02 0.04 0.02 -0.04 2.34 2.37 1ywhA1 GLU 49 HG3 0.04 -0.05 0.05 -0.04 2.34 2.33 1ywhA1 LYS 50 H 0.07 0.38 -0.43 -0.55 8.42 7.89 1ywhA1 LYS 50 HA 0.07 0.01 0.11 -0.75 4.32 3.74 1ywhA1 LYS 50 HB2 0.06 0.05 -0.09 -0.04 1.87 1.84 1ywhA1 LYS 50 HB3 0.06 -0.07 0.03 -0.04 1.79 1.76 1ywhA1 LYS 50 HG2 0.14 -0.00 0.01 -0.04 1.46 1.56 1ywhA1 LYS 50 HG3 0.17 -0.15 0.01 -0.04 1.46 1.45 1ywhA1 LYS 50 HD2 0.08 0.04 -0.02 -0.04 1.69 1.75 1ywhA1 LYS 50 HD3 0.09 -0.04 -0.07 -0.04 1.68 1.61 1ywhA1 LYS 50 HE2 0.31 -0.05 -0.02 -0.04 2.99 3.18 1ywhA1 LYS 50 HE3 0.13 0.03 -0.05 -0.04 2.99 3.06 1ywhA1 THR 51 H 0.04 0.21 0.11 -0.55 8.28 8.09 1ywhA1 THR 51 HA 0.05 0.10 0.72 -0.75 4.39 4.50 1ywhA1 THR 51 HB 0.02 -0.05 -0.07 -0.04 4.32 4.18 1ywhA1 THR 51 HG23 0.11 0.05 0.04 -0.04 1.22 1.38 1ywhA1 ASN 52 H 0.08 0.10 0.15 -0.55 8.53 8.31 1ywhA1 ASN 52 HA 0.05 0.19 0.68 -0.75 4.76 4.93 1ywhA1 ASN 52 HB2 0.10 -0.04 0.16 -0.04 2.88 3.06 1ywhA1 ASN 52 HB3 0.05 0.04 0.07 -0.04 2.79 2.92 1ywhA1 ASN 52 HD21 -0.01 0.03 0.10 -0.04 7.03 7.11 1ywhA1 ASN 52 HD22 -0.04 -0.01 0.07 -0.04 7.74 7.72 1ywhA1 ARG 53 H 0.05 0.57 0.48 -0.55 8.46 9.01 1ywhA1 ARG 53 HA 0.05 0.33 0.89 -0.75 4.34 4.85 1ywhA1 ARG 53 HB2 -0.01 -0.09 0.06 -0.04 1.90 1.81 1ywhA1 ARG 53 HB3 -0.08 0.02 0.08 -0.04 1.80 1.78 1ywhA1 ARG 53 HG2 -0.12 0.01 -0.06 -0.04 1.67 1.45 1ywhA1 ARG 53 HG3 -0.01 0.26 -0.28 -0.04 1.67 1.60 1ywhA1 ARG 53 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 1ywhA1 ARG 53 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.07 1ywhA1 THR 54 H 0.03 0.54 0.36 -0.55 8.28 8.66 1ywhA1 THR 54 HA 0.03 0.29 1.05 -0.75 4.39 5.00 1ywhA1 THR 54 HB 0.13 -0.04 -0.00 -0.04 4.32 4.37 1ywhA1 THR 54 HG23 0.04 -0.04 -0.22 -0.04 1.22 0.96 1ywhA1 LEU 55 H 0.03 0.71 0.41 -0.55 8.37 8.97 1ywhA1 LEU 55 HA 0.05 0.24 0.92 -0.75 4.35 4.81 1ywhA1 LEU 55 HB2 0.03 -0.03 -0.23 -0.04 1.64 1.37 1ywhA1 LEU 55 HB3 0.07 -0.06 0.05 -0.04 1.64 1.66 1ywhA1 LEU 55 HG 0.04 0.00 -0.06 -0.04 1.64 1.58 1ywhA1 LEU 55 HD13 0.15 -0.02 -0.15 -0.04 0.93 0.88 1ywhA1 LEU 55 HD23 0.16 0.03 -0.07 -0.04 0.89 0.96 1ywhA1 SER 56 H 0.10 0.88 0.38 -0.55 8.46 9.28 1ywhA1 SER 56 HA -0.08 0.18 0.60 -0.75 4.49 4.44 1ywhA1 SER 56 HB2 -0.02 0.11 0.15 -0.04 3.95 4.15 1ywhA1 SER 56 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 1ywhA1 TYR 57 H -0.46 0.51 0.34 -0.55 8.29 8.13 1ywhA1 TYR 57 HA 0.03 0.07 0.67 -0.75 4.56 4.58 1ywhA1 TYR 57 HB2 0.03 0.03 0.17 -0.04 3.06 3.24 1ywhA1 TYR 57 HB3 0.03 0.12 0.08 -0.04 2.98 3.16 1ywhA1 TYR 57 HD2 0.03 0.09 -0.29 -0.04 7.15 6.94 1ywhA1 TYR 57 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.71 1ywhA1 ARG 58 H 0.17 0.17 0.14 -0.55 8.46 8.39 1ywhA1 ARG 58 HA 0.04 0.07 0.54 -0.75 4.34 4.23 1ywhA1 ARG 58 HB2 0.09 0.04 0.05 -0.04 1.90 2.04 1ywhA1 ARG 58 HB3 0.06 -0.00 -0.13 -0.04 1.80 1.69 1ywhA1 ARG 58 HG2 0.03 -0.03 0.05 -0.04 1.67 1.68 1ywhA1 ARG 58 HG3 0.05 0.07 -0.03 -0.04 1.67 1.72 1ywhA1 ARG 58 HD2 0.03 0.02 -0.05 -0.04 3.22 3.18 1ywhA1 ARG 58 HD3 0.01 -0.13 0.02 -0.04 3.22 3.08 1ywhA1 THR 59 H 0.01 0.35 0.40 -0.55 8.28 8.50 1ywhA1 THR 59 HA 0.10 0.14 0.93 -0.75 4.39 4.80 1ywhA1 THR 59 HB 0.09 0.04 0.04 -0.04 4.32 4.44 1ywhA1 THR 59 HG23 0.09 -0.01 -0.13 -0.04 1.22 1.12 1ywhA1 GLY 60 H -0.06 0.17 0.35 -0.55 8.43 8.35 1ywhA1 GLY 60 HA2 -0.04 0.14 0.37 -0.51 4.01 3.97 1ywhA1 GLY 60 HA3 -0.10 0.07 0.46 -0.51 4.01 3.93 1ywhA1 LEU 61 H -0.06 0.02 0.28 -0.55 8.37 8.06 1ywhA1 LYS 62 H -0.35 0.21 -0.39 -0.55 8.42 7.33 1ywhA1 LYS 62 HA -0.25 0.15 0.44 -0.75 4.32 3.91 1ywhA1 LYS 62 HB2 -0.43 -0.14 -0.06 -0.04 1.87 1.20 1ywhA1 LYS 62 HB3 -1.51 0.09 -0.04 -0.04 1.79 0.29 1ywhA1 LYS 62 HG2 -2.04 0.06 -0.02 -0.04 1.46 -0.58 1ywhA1 LYS 62 HG3 -0.70 -0.00 -0.07 -0.04 1.46 0.65 1ywhA1 LYS 62 HD2 -0.49 0.01 -0.06 -0.04 1.69 1.11 1ywhA1 LYS 62 HD3 -0.86 0.02 -0.09 -0.04 1.68 0.71 1ywhA1 LYS 62 HE2 -1.99 0.00 -0.09 -0.04 2.99 0.87 1ywhA1 LYS 62 HE3 -0.70 0.00 -0.05 -0.04 2.99 2.21 1ywhA1 ILE 63 H 0.18 0.28 0.04 -0.55 8.25 8.21 1ywhA1 ILE 63 HA 0.00 0.02 0.92 -0.75 4.18 4.37 1ywhA1 ILE 63 HB -0.03 0.14 -0.09 -0.04 1.89 1.88 1ywhA1 ILE 63 HG12 0.07 -0.04 -0.08 -0.04 1.49 1.40 1ywhA1 ILE 63 HG13 0.03 0.00 -0.57 -0.04 1.21 0.63 1ywhA1 ILE 63 HG23 0.02 -0.00 -0.28 -0.04 0.93 0.62 1ywhA1 ILE 63 HD13 0.02 0.01 -0.14 -0.04 0.88 0.73 1ywhA1 THR 64 H -0.25 0.47 0.26 -0.55 8.28 8.21 1ywhA1 THR 64 HA -0.07 0.22 1.05 -0.75 4.39 4.83 1ywhA1 THR 64 HB -1.03 -0.01 0.17 -0.04 4.32 3.41 1ywhA1 THR 64 HG23 -0.16 0.01 -0.12 -0.04 1.22 0.91 1ywhA1 SER 65 H -0.07 0.79 0.40 -0.55 8.46 9.04 1ywhA1 SER 65 HA -0.07 0.23 0.91 -0.75 4.49 4.81 1ywhA1 SER 65 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 1ywhA1 SER 65 HB3 -0.01 -0.02 -0.19 -0.04 3.93 3.67 1ywhA1 LEU 66 H -0.01 0.73 0.38 -0.55 8.37 8.93 1ywhA1 LEU 66 HA -0.01 0.38 1.24 -0.75 4.35 5.21 1ywhA1 LEU 66 HB2 0.01 -0.04 -0.10 -0.04 1.64 1.47 1ywhA1 LEU 66 HB3 0.02 0.02 0.12 -0.04 1.64 1.77 1ywhA1 LEU 66 HG 0.01 0.00 -0.29 -0.04 1.64 1.32 1ywhA1 LEU 66 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 1ywhA1 LEU 66 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.76 1ywhA1 THR 67 H -0.00 0.57 0.45 -0.55 8.28 8.75 1ywhA1 THR 67 HA 0.01 0.23 1.26 -0.75 4.39 5.13 1ywhA1 THR 67 HB 0.00 0.08 0.06 -0.04 4.32 4.42 1ywhA1 THR 67 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 1ywhA1 GLU 68 H 0.02 0.88 0.44 -0.55 8.60 9.39 1ywhA1 GLU 68 HA 0.01 0.23 1.00 -0.75 4.29 4.78 1ywhA1 GLU 68 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.00 1ywhA1 GLU 68 HB3 0.01 -0.05 0.24 -0.04 1.99 2.15 1ywhA1 GLU 68 HG2 0.02 0.01 -0.15 -0.04 2.34 2.18 1ywhA1 GLU 68 HG3 0.01 0.06 -0.06 -0.04 2.34 2.31 1ywhA1 VAL 69 H 0.00 0.62 0.32 -0.55 8.24 8.63 1ywhA1 VAL 69 HA 0.01 0.13 1.05 -0.75 4.13 4.56 1ywhA1 VAL 69 HB -0.00 0.03 0.12 -0.04 2.12 2.22 1ywhA1 VAL 69 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 1ywhA1 VAL 69 HG23 -0.00 0.07 -0.20 -0.04 0.95 0.77 1ywhA1 VAL 70 H 0.01 0.19 0.18 -0.55 8.24 8.07 1ywhA1 VAL 70 HA 0.00 0.43 1.10 -0.75 4.13 4.90 1ywhA1 VAL 70 HB 0.01 0.05 -0.12 -0.04 2.12 2.01 1ywhA1 VAL 70 HG13 0.02 -0.02 -0.43 -0.04 0.97 0.49 1ywhA1 VAL 70 HG23 0.02 0.00 -0.21 -0.04 0.95 0.73 1ywhA1 CYS 71 H -0.00 0.61 0.36 -0.55 8.50 8.92 1ywhA1 CYS 71 HA 0.00 0.12 0.61 -0.75 4.58 4.56 1ywhA1 CYS 71 HB2 -0.00 -0.11 0.11 -0.04 2.97 2.92 1ywhA1 CYS 71 HB3 -0.00 0.15 -0.09 -0.04 2.97 2.98 1ywhA1 GLY 72 H -0.00 0.15 0.14 -0.55 8.43 8.17 1ywhA1 GLY 72 HA2 -0.00 0.22 0.82 -0.51 4.01 4.54 1ywhA1 GLY 72 HA3 0.00 0.08 0.37 -0.51 4.01 3.95 1ywhA1 LEU 73 H -0.00 0.11 -0.07 -0.55 8.37 7.87 1ywhA1 LEU 73 HA -0.00 0.20 0.92 -0.75 4.35 4.71 1ywhA1 LEU 73 HB2 -0.00 -0.04 0.07 -0.04 1.64 1.62 1ywhA1 LEU 73 HB3 -0.00 0.07 0.05 -0.04 1.64 1.72 1ywhA1 LEU 73 HG -0.00 -0.14 -0.25 -0.04 1.64 1.21 1ywhA1 LEU 73 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 1ywhA1 LEU 73 HD23 -0.00 0.04 0.01 -0.04 0.89 0.89 1ywhA1 ASP 74 H -0.00 0.14 0.16 -0.55 8.40 8.15 1ywhA1 ASP 74 HA -0.01 0.03 0.50 -0.75 4.63 4.40 1ywhA1 ASP 74 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.81 1ywhA1 ASP 74 HB3 -0.00 0.04 0.03 -0.04 2.70 2.72 1ywhA1 LEU 75 H -0.01 0.95 0.36 -0.55 8.37 9.13 1ywhA1 LEU 75 HA -0.01 -0.07 0.38 -0.75 4.35 3.90 1ywhA1 LEU 75 HB2 -0.01 0.14 -0.18 -0.04 1.64 1.55 1ywhA1 LEU 75 HB3 -0.01 -0.06 0.16 -0.04 1.64 1.70 1ywhA1 LEU 75 HG -0.01 -0.01 -0.15 -0.04 1.64 1.43 1ywhA1 LEU 75 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.83 1ywhA1 LEU 75 HD23 -0.01 0.01 -0.25 -0.04 0.89 0.60 1ywhA1 CYS 76 H -0.01 0.62 -0.48 -0.55 8.50 8.08 1ywhA1 CYS 76 HA -0.01 0.05 0.36 -0.75 4.58 4.24 1ywhA1 CYS 76 HB2 -0.01 -0.01 0.12 -0.04 2.97 3.03 1ywhA1 CYS 76 HB3 -0.01 -0.01 0.05 -0.04 2.97 2.96 1ywhA1 ASN 77 H -0.01 -0.12 -1.78 -0.55 8.53 6.08 1ywhA1 ASN 77 HA -0.01 0.19 0.15 -0.75 4.76 4.34 1ywhA1 ASN 77 HB2 -0.01 -0.07 0.02 -0.04 2.88 2.78 1ywhA1 ASN 77 HB3 -0.01 -0.10 -0.01 -0.04 2.79 2.63 1ywhA1 ASN 77 HD21 -0.01 0.49 -0.36 -0.04 7.03 7.10 1ywhA1 ASN 77 HD22 -0.01 0.02 -0.25 -0.04 7.74 7.46 1ywhA1 GLN 78 H -0.01 0.31 -0.10 -0.55 8.47 8.12 1ywhA1 GLN 78 HA -0.01 0.10 0.70 -0.75 4.36 4.39 1ywhA1 GLN 78 HB2 -0.01 -0.01 -0.00 -0.04 2.15 2.09 1ywhA1 GLN 78 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.01 1ywhA1 GLN 78 HG2 -0.01 0.03 0.09 -0.04 2.40 2.47 1ywhA1 GLN 78 HG3 -0.01 -0.02 -0.06 -0.04 2.39 2.26 1ywhA1 GLN 78 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.83 1ywhA1 GLN 78 HE22 -0.01 0.09 -0.01 -0.04 7.69 7.72 1ywhA1 GLY 79 H -0.01 0.05 -0.21 -0.55 8.43 7.72 1ywhA1 GLY 79 HA2 -0.01 -0.02 0.42 -0.51 4.01 3.89 1ywhA1 GLY 79 HA3 -0.01 0.07 0.24 -0.51 4.01 3.81 1ywhA1 ASN 80 H -0.01 0.08 0.07 -0.55 8.53 8.12 1ywhA1 ASN 80 HA -0.01 0.27 0.77 -0.75 4.76 5.04 1ywhA1 ASN 80 HB2 -0.01 0.01 -0.08 -0.04 2.88 2.75 1ywhA1 ASN 80 HB3 -0.01 -0.16 0.05 -0.04 2.79 2.63 1ywhA1 ASN 80 HD21 -0.01 0.04 -0.06 -0.04 7.03 6.97 1ywhA1 ASN 80 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 1ywhA1 SER 81 H -0.01 0.07 0.01 -0.55 8.46 7.99 1ywhA1 SER 81 HA -0.01 0.18 0.56 -0.75 4.49 4.47 1ywhA1 SER 81 HB2 -0.01 -0.12 0.16 -0.04 3.95 3.94 1ywhA1 SER 81 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.87 1ywhA1 GLY 82 H -0.01 0.09 0.01 -0.55 8.43 7.98 1ywhA1 GLY 82 HA2 -0.00 0.04 0.15 -0.51 4.01 3.69 1ywhA1 GLY 82 HA3 -0.00 0.07 0.11 -0.51 4.01 3.68 1ywhA1 ARG 89 HA 0.04 -0.00 0.37 -0.75 4.34 4.00 1ywhA1 SER 90 H 0.03 0.19 0.13 -0.55 8.46 8.27 1ywhA1 SER 90 HA -0.08 -0.03 0.21 -0.75 4.49 3.84 1ywhA1 ARG 91 H -0.27 0.15 0.11 -0.55 8.46 7.90 1ywhA1 ARG 91 HA -0.06 0.30 0.84 -0.75 4.34 4.67 1ywhA1 TYR 92 H 0.09 0.28 -0.06 -0.55 8.29 8.06 1ywhA1 TYR 92 HA 0.00 0.17 0.81 -0.75 4.56 4.79 1ywhA1 TYR 92 HB2 0.01 0.10 -0.10 -0.04 3.06 3.03 1ywhA1 TYR 92 HB3 0.00 -0.06 0.04 -0.04 2.98 2.93 1ywhA1 TYR 92 HD2 -0.00 0.12 -0.24 -0.04 7.15 6.99 1ywhA1 TYR 92 HE2 -0.01 0.11 -0.24 -0.04 6.85 6.68 1ywhA1 LEU 93 H 0.20 0.20 0.06 -0.55 8.37 8.28 1ywhA1 LEU 93 HA 0.07 0.01 0.48 -0.75 4.35 4.15 1ywhA1 LEU 93 HB2 0.07 0.09 0.11 -0.04 1.64 1.87 1ywhA1 LEU 93 HB3 0.07 -0.01 0.04 -0.04 1.64 1.69 1ywhA1 LEU 93 HG 0.05 0.02 -0.27 -0.04 1.64 1.39 1ywhA1 LEU 93 HD13 0.04 -0.04 -0.13 -0.04 0.93 0.77 1ywhA1 LEU 93 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 1ywhA1 GLU 94 H 0.04 0.11 0.22 -0.55 8.60 8.43 1ywhA1 GLU 94 HA 0.04 0.16 0.70 -0.75 4.29 4.43 1ywhA1 GLU 94 HB2 0.03 0.07 0.11 -0.04 2.09 2.26 1ywhA1 GLU 94 HB3 0.03 -0.10 0.17 -0.04 1.99 2.05 1ywhA1 GLU 94 HG2 0.03 -0.03 -0.21 -0.04 2.34 2.08 1ywhA1 GLU 94 HG3 0.03 0.01 -0.09 -0.04 2.34 2.25 1ywhA1 CYS 95 H 0.05 0.95 0.44 -0.55 8.50 9.38 1ywhA1 CYS 95 HA 0.04 -0.05 0.96 -0.75 4.58 4.78 1ywhA1 CYS 95 HB2 0.05 0.05 -0.05 -0.04 2.97 2.98 1ywhA1 CYS 95 HB3 0.05 0.10 0.12 -0.04 2.97 3.20 1ywhA1 ILE 96 H 0.05 0.04 0.15 -0.55 8.25 7.93 1ywhA1 ILE 96 HA 0.05 0.25 0.74 -0.75 4.18 4.46 1ywhA1 ILE 96 HB 0.04 0.03 -0.02 -0.04 1.89 1.90 1ywhA1 ILE 96 HG12 0.05 -0.11 -0.02 -0.04 1.49 1.37 1ywhA1 ILE 96 HG13 0.06 0.00 -0.10 -0.04 1.21 1.13 1ywhA1 ILE 96 HG23 0.02 0.03 -0.16 -0.04 0.93 0.78 1ywhA1 ILE 96 HD13 0.08 -0.03 -0.17 -0.04 0.88 0.72 1ywhA1 SER 97 H 0.05 0.76 0.21 -0.55 8.46 8.93 1ywhA1 SER 97 HA 0.06 0.23 0.43 -0.75 4.49 4.46 1ywhA1 SER 97 HB2 0.08 -0.00 -0.10 -0.04 3.95 3.89 1ywhA1 SER 97 HB3 0.07 0.01 0.00 -0.04 3.93 3.98 1ywhA1 CYS 98 H 0.03 0.48 0.32 -0.55 8.50 8.79 1ywhA1 CYS 98 HA 0.03 0.11 0.51 -0.75 4.58 4.49 1ywhA1 CYS 98 HB2 0.00 0.03 -0.12 -0.04 2.97 2.84 1ywhA1 CYS 98 HB3 0.00 0.27 -0.45 -0.04 2.97 2.75 1ywhA1 GLY 99 H 0.02 0.62 0.25 -0.55 8.43 8.77 1ywhA1 GLY 99 HA2 0.01 -0.13 0.48 -0.51 4.01 3.87 1ywhA1 GLY 99 HA3 -0.04 0.28 1.03 -0.51 4.01 4.77 1ywhA1 SER 100 H 0.03 0.06 -0.05 -0.55 8.46 7.96 1ywhA1 SER 100 HA 0.03 0.12 0.58 -0.75 4.49 4.46 1ywhA1 SER 100 HB2 0.17 -0.16 0.23 -0.04 3.95 4.16 1ywhA1 SER 100 HB3 0.27 0.22 0.15 -0.04 3.93 4.52 1ywhA1 SER 101 H 0.10 0.12 0.14 -0.55 8.46 8.27 1ywhA1 SER 101 HA 0.04 0.12 0.44 -0.75 4.49 4.33 1ywhA1 SER 101 HB2 0.07 -0.01 0.17 -0.04 3.95 4.14 1ywhA1 SER 101 HB3 0.06 -0.01 0.12 -0.04 3.93 4.07 1ywhA1 ASP 102 H 0.06 0.04 -0.11 -0.55 8.40 7.85 1ywhA1 ASP 102 HA 0.03 0.06 0.24 -0.75 4.63 4.21 1ywhA1 ASP 102 HB2 0.04 0.03 0.19 -0.04 2.71 2.94 1ywhA1 ASP 102 HB3 0.03 0.02 -0.01 -0.04 2.70 2.69 1ywhA1 MET 103 H 0.04 0.04 -0.31 -0.55 8.47 7.70 1ywhA1 MET 103 HA 0.02 0.12 0.78 -0.75 4.52 4.69 1ywhA1 MET 103 HB2 0.01 0.06 0.00 -0.04 2.15 2.19 1ywhA1 MET 103 HB3 0.02 0.05 -0.21 -0.04 2.03 1.84 1ywhA1 MET 103 HG2 0.03 -0.06 0.10 -0.04 2.63 2.65 1ywhA1 MET 103 HG3 0.02 0.07 -0.02 -0.04 2.56 2.59 1ywhA1 MET 103 HE3 0.02 0.04 -0.21 -0.04 2.10 1.91 1ywhA1 SER 104 H 0.02 0.16 0.11 -0.55 8.46 8.20 1ywhA1 SER 104 HA 0.03 0.10 0.47 -0.75 4.49 4.33 1ywhA1 SER 104 HB2 0.04 0.08 0.15 -0.04 3.95 4.18 1ywhA1 SER 104 HB3 0.02 0.05 0.18 -0.04 3.93 4.15 1ywhA1 CYS 105 H 0.04 0.19 0.20 -0.55 8.50 8.39 1ywhA1 CYS 105 HA -0.01 0.04 0.31 -0.75 4.58 4.17 1ywhA1 CYS 105 HB2 0.06 0.04 0.08 -0.04 2.97 3.12 1ywhA1 CYS 105 HB3 -0.02 0.01 -0.11 -0.04 2.97 2.81 1ywhA1 GLU 106 H -0.01 0.09 -0.05 -0.55 8.60 8.08 1ywhA1 GLU 106 HA -0.06 0.11 0.77 -0.75 4.29 4.36 1ywhA1 GLU 106 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.13 1ywhA1 GLU 106 HB3 -0.01 0.05 -0.06 -0.04 1.99 1.92 1ywhA1 GLU 106 HG2 -0.06 -0.01 0.05 -0.04 2.34 2.29 1ywhA1 GLU 106 HG3 -0.03 0.03 0.03 -0.04 2.34 2.33 1ywhA1 ARG 107 H -0.06 0.15 0.01 -0.55 8.46 8.00 1ywhA1 ARG 107 HA -0.03 0.01 0.36 -0.75 4.34 3.92 1ywhA1 ARG 107 HB2 -0.01 -0.08 0.00 -0.04 1.90 1.78 1ywhA1 ARG 107 HB3 -0.00 0.32 0.54 -0.04 1.80 2.61 1ywhA1 ARG 107 HG2 0.00 0.03 -0.17 -0.04 1.67 1.49 1ywhA1 ARG 107 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 1ywhA1 ARG 107 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1ywhA1 ARG 107 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1ywhA1 GLY 108 H -0.03 0.43 -0.70 -0.55 8.43 7.59 1ywhA1 GLY 108 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.75 1ywhA1 GLY 108 HA3 -0.01 0.06 0.19 -0.51 4.01 3.74 1ywhA1 ARG 109 H -0.11 0.12 -0.24 -0.55 8.46 7.67 1ywhA1 ARG 109 HA -0.07 0.05 0.37 -0.75 4.34 3.93 1ywhA1 ARG 109 HB2 -0.35 -0.07 -0.00 -0.04 1.90 1.44 1ywhA1 ARG 109 HB3 -0.23 -0.05 0.03 -0.04 1.80 1.51 1ywhA1 ARG 109 HG2 -0.06 -0.01 -0.02 -0.04 1.67 1.54 1ywhA1 ARG 109 HG3 -0.09 0.36 0.14 -0.04 1.67 2.04 1ywhA1 ARG 109 HD2 -0.09 0.19 0.02 -0.04 3.22 3.29 1ywhA1 ARG 109 HD3 -0.07 -0.00 -0.12 -0.04 3.22 2.99 1ywhA1 HIS 110 H 0.02 0.10 0.07 -0.55 8.41 8.06 1ywhA1 HIS 110 HA 0.01 -0.05 0.33 -0.75 4.63 4.16 1ywhA1 HIS 110 HB2 0.01 0.21 0.28 -0.04 3.26 3.72 1ywhA1 HIS 110 HB3 0.01 -0.07 0.09 -0.04 3.20 3.19 1ywhA1 HIS 110 HD2 0.00 -0.04 -0.04 -0.04 6.97 6.86 1ywhA1 HIS 110 HE1 -0.00 -0.03 -0.06 -0.04 7.75 7.62 1ywhA1 GLN 111 H 0.04 0.48 -0.58 -0.55 8.47 7.86 1ywhA1 GLN 111 HA 0.05 -0.04 0.60 -0.75 4.36 4.21 1ywhA1 GLN 111 HB2 0.02 0.58 0.30 -0.04 2.15 3.01 1ywhA1 GLN 111 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 1ywhA1 GLN 111 HG2 0.02 -0.09 0.07 -0.04 2.40 2.36 1ywhA1 GLN 111 HG3 0.03 0.05 0.04 -0.04 2.39 2.47 1ywhA1 GLN 111 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.84 1ywhA1 GLN 111 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.64 1ywhA1 SER 112 H 0.03 0.09 0.24 -0.55 8.46 8.28 1ywhA1 SER 112 HA 0.04 0.18 0.62 -0.75 4.49 4.58 1ywhA1 SER 112 HB2 0.04 0.11 0.02 -0.04 3.95 4.07 1ywhA1 SER 112 HB3 0.03 -0.05 0.00 -0.04 3.93 3.87 1ywhA1 LEU 113 H 0.04 0.85 0.37 -0.55 8.37 9.08 1ywhA1 LEU 113 HA 0.03 0.07 0.56 -0.75 4.35 4.25 1ywhA1 LEU 113 HB2 0.05 0.04 -0.04 -0.04 1.64 1.64 1ywhA1 LEU 113 HB3 0.06 0.02 -0.14 -0.04 1.64 1.54 1ywhA1 LEU 113 HG 0.05 0.00 -0.60 -0.04 1.64 1.05 1ywhA1 LEU 113 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 1ywhA1 LEU 113 HD23 0.07 -0.05 -0.19 -0.04 0.89 0.68 1ywhA1 GLN 114 H 0.03 0.17 0.07 -0.55 8.47 8.20 1ywhA1 GLN 114 HA 0.05 0.24 0.93 -0.75 4.36 4.82 1ywhA1 GLN 114 HB2 0.02 -0.01 0.08 -0.04 2.15 2.19 1ywhA1 GLN 114 HB3 0.03 -0.05 -0.10 -0.04 2.02 1.86 1ywhA1 GLN 114 HG2 0.03 0.10 -0.17 -0.04 2.40 2.31 1ywhA1 GLN 114 HG3 0.02 -0.10 -0.18 -0.04 2.39 2.09 1ywhA1 GLN 114 HE21 -0.02 -0.02 -0.07 -0.04 6.97 6.81 1ywhA1 GLN 114 HE22 -0.01 0.22 -0.11 -0.04 7.69 7.75 1ywhA1 CYS 115 H 0.09 0.68 0.11 -0.55 8.50 8.83 1ywhA1 CYS 115 HA 0.08 0.02 0.37 -0.75 4.58 4.30 1ywhA1 CYS 115 HB2 0.10 -0.04 0.05 -0.04 2.97 3.04 1ywhA1 CYS 115 HB3 0.05 -0.11 0.04 -0.04 2.97 2.92 1ywhA1 ARG 116 H 0.08 0.06 0.13 -0.55 8.46 8.18 1ywhA1 ARG 116 HA 0.29 0.45 0.71 -0.75 4.34 5.03 1ywhA1 ARG 116 HB2 0.07 -0.08 0.07 -0.04 1.90 1.92 1ywhA1 ARG 116 HB3 0.09 0.01 0.15 -0.04 1.80 2.01 1ywhA1 ARG 116 HG2 0.07 -0.06 0.05 -0.04 1.67 1.69 1ywhA1 ARG 116 HG3 0.09 0.12 -0.21 -0.04 1.67 1.63 1ywhA1 ARG 116 HD2 0.05 -0.03 -0.04 -0.04 3.22 3.16 1ywhA1 ARG 116 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.17 1ywhA1 SER 117 H -0.02 0.05 -0.07 -0.55 8.46 7.87 1ywhA1 SER 117 HA -0.28 0.31 0.74 -0.75 4.49 4.50 1ywhA1 SER 117 HB2 -0.10 -0.12 0.02 -0.04 3.95 3.71 1ywhA1 SER 117 HB3 -0.17 -0.00 0.02 -0.04 3.93 3.73 1ywhA1 PRO 118 HA -0.57 0.07 0.34 -0.51 4.44 3.77 1ywhA1 PRO 118 HB2 -0.20 0.05 -0.03 -0.04 2.28 2.05 1ywhA1 PRO 118 HB3 -0.38 0.04 0.06 -0.04 2.02 1.70 1ywhA1 PRO 118 HG2 -0.24 0.01 0.03 -0.04 2.03 1.79 1ywhA1 PRO 118 HG3 -0.22 0.08 0.03 -0.04 2.03 1.87 1ywhA1 PRO 118 HD2 -0.33 0.11 0.18 -0.04 3.68 3.60 1ywhA1 PRO 118 HD3 -0.82 0.22 0.05 -0.04 3.65 3.07 1ywhA1 GLU 119 H -0.25 0.02 -0.35 -0.55 8.60 7.48 1ywhA1 GLU 119 HA -0.11 0.16 0.59 -0.75 4.29 4.18 1ywhA1 GLU 119 HB2 -0.41 -0.04 -0.09 -0.04 2.09 1.51 1ywhA1 GLU 119 HB3 -0.38 0.03 0.02 -0.04 1.99 1.62 1ywhA1 GLU 119 HG2 -0.36 0.02 -0.03 -0.04 2.34 1.94 1ywhA1 GLU 119 HG3 -0.20 0.01 -0.09 -0.04 2.34 2.02 1ywhA1 GLU 120 H -0.11 0.16 -0.31 -0.55 8.60 7.80 1ywhA1 GLU 120 HA 0.08 0.05 0.12 -0.75 4.29 3.78 1ywhA1 GLU 120 HB2 -0.01 0.11 0.09 -0.04 2.09 2.24 1ywhA1 GLU 120 HB3 0.04 0.01 -0.03 -0.04 1.99 1.97 1ywhA1 GLU 120 HG2 0.05 -0.04 -0.27 -0.04 2.34 2.04 1ywhA1 GLU 120 HG3 -0.02 -0.04 -0.09 -0.04 2.34 2.14 1ywhA1 GLN 121 H 0.06 0.71 0.43 -0.55 8.47 9.12 1ywhA1 GLN 121 HA 0.04 0.13 0.96 -0.75 4.36 4.74 1ywhA1 GLN 121 HB2 0.03 0.00 0.18 -0.04 2.15 2.32 1ywhA1 GLN 121 HB3 0.03 0.13 0.27 -0.04 2.02 2.41 1ywhA1 GLN 121 HG2 0.04 -0.01 -0.05 -0.04 2.40 2.33 1ywhA1 GLN 121 HG3 0.08 0.20 -0.12 -0.04 2.39 2.51 1ywhA1 GLN 121 HE21 0.03 -0.05 -0.52 -0.04 6.97 6.40 1ywhA1 GLN 121 HE22 0.09 0.11 -0.10 -0.04 7.69 7.75 1ywhA1 CYS 122 H 0.04 0.35 0.37 -0.55 8.50 8.71 1ywhA1 CYS 122 HA 0.04 0.26 0.95 -0.75 4.58 5.07 1ywhA1 CYS 122 HB2 0.04 -0.08 0.15 -0.04 2.97 3.04 1ywhA1 CYS 122 HB3 0.04 0.03 0.14 -0.04 2.97 3.14 1ywhA1 LEU 123 H 0.04 0.56 0.47 -0.55 8.37 8.90 1ywhA1 LEU 123 HA 0.03 0.34 1.10 -0.75 4.35 5.06 1ywhA1 LEU 123 HB2 0.04 -0.04 -0.09 -0.04 1.64 1.51 1ywhA1 LEU 123 HB3 0.02 0.01 -0.13 -0.04 1.64 1.49 1ywhA1 LEU 123 HG 0.01 -0.01 -0.30 -0.04 1.64 1.30 1ywhA1 LEU 123 HD13 -0.00 -0.01 -0.21 -0.04 0.93 0.67 1ywhA1 LEU 123 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.83 1ywhA1 ASP 124 H 0.05 0.59 0.35 -0.55 8.40 8.84 1ywhA1 ASP 124 HA 0.04 0.30 0.69 -0.75 4.63 4.91 1ywhA1 ASP 124 HB2 0.06 0.07 0.09 -0.04 2.71 2.89 1ywhA1 ASP 124 HB3 0.11 -0.13 0.18 -0.04 2.70 2.83 1ywhA1 VAL 125 H 0.03 0.72 0.32 -0.55 8.24 8.76 1ywhA1 VAL 125 HA 0.04 0.34 1.14 -0.75 4.13 4.89 1ywhA1 VAL 125 HB -0.01 0.02 0.18 -0.04 2.12 2.26 1ywhA1 VAL 125 HG13 -0.01 -0.03 -0.10 -0.04 0.97 0.78 1ywhA1 VAL 125 HG23 -0.04 -0.00 -0.11 -0.04 0.95 0.75 1ywhA1 VAL 126 H 0.01 0.58 0.37 -0.55 8.24 8.65 1ywhA1 VAL 126 HA -0.05 0.41 1.22 -0.75 4.13 4.95 1ywhA1 VAL 126 HB 0.35 0.00 0.07 -0.04 2.12 2.50 1ywhA1 VAL 126 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.88 1ywhA1 VAL 126 HG23 -0.15 0.00 -0.25 -0.04 0.95 0.50 1ywhA1 THR 127 H -0.29 0.72 0.40 -0.55 8.28 8.56 1ywhA1 THR 127 HA -0.44 0.37 0.86 -0.75 4.39 4.42 1ywhA1 THR 127 HB -0.32 -0.09 0.25 -0.04 4.32 4.13 1ywhA1 THR 127 HG23 -1.17 -0.01 -0.09 -0.04 1.22 -0.09 1ywhA1 HIS 128 H -0.33 0.74 0.31 -0.55 8.41 8.59 1ywhA1 HIS 128 HA -0.05 0.11 1.00 -0.75 4.63 4.94 1ywhA1 HIS 128 HB2 0.18 0.04 -0.04 -0.04 3.26 3.40 1ywhA1 HIS 128 HB3 0.25 -0.04 0.10 -0.04 3.20 3.47 1ywhA1 HIS 128 HD2 0.10 -0.05 -0.49 -0.04 6.97 6.48 1ywhA1 HIS 128 HE1 0.10 0.02 -0.01 -0.04 7.75 7.82 1ywhA1 TRP 129 H -0.01 0.16 0.08 -0.55 7.97 7.65 1ywhA1 TRP 129 HA 0.04 0.26 1.00 -0.75 4.62 5.16 1ywhA1 TRP 129 HB2 -0.09 -0.11 0.12 -0.04 3.23 3.12 1ywhA1 TRP 129 HB3 -0.01 0.09 0.02 -0.04 3.23 3.29 1ywhA1 TRP 129 HD1 0.08 0.07 -0.06 -0.04 7.22 7.27 1ywhA1 TRP 129 HE1 0.12 0.01 -0.09 -0.04 10.20 10.20 1ywhA1 TRP 129 HE3 -0.07 -0.04 -0.37 -0.04 7.59 7.07 1ywhA1 TRP 129 HZ2 0.11 0.05 -0.07 -0.04 7.44 7.50 1ywhA1 TRP 129 HZ3 -0.04 0.44 -0.56 -0.04 7.13 6.93 1ywhA1 TRP 129 HH2 0.03 0.07 -0.07 -0.04 7.19 7.18 1ywhA1 ILE 130 H 0.23 0.63 0.17 -0.55 8.25 8.73 1ywhA1 ILE 130 HA 0.37 -0.05 0.22 -0.75 4.18 3.97 1ywhA1 ILE 130 HB 0.16 0.15 0.07 -0.04 1.89 2.24 1ywhA1 ILE 130 HG12 0.27 -0.10 -0.17 -0.04 1.49 1.44 1ywhA1 ILE 130 HG13 0.24 0.06 -0.17 -0.04 1.21 1.31 1ywhA1 ILE 130 HG23 0.11 -0.02 -0.07 -0.04 0.93 0.91 1ywhA1 ILE 130 HD13 0.11 -0.03 -0.41 -0.04 0.88 0.51 1ywhA1 GLN 131 H 0.22 0.17 0.11 -0.55 8.47 8.43 1ywhA1 GLN 131 HA 0.10 0.23 0.78 -0.75 4.36 4.71 1ywhA1 ARG 137 HA 0.02 -0.02 0.22 -0.75 4.34 3.80 1ywhA1 ARG 137 HB2 0.02 -0.04 0.14 -0.04 1.90 1.97 1ywhA1 ARG 137 HB3 0.01 0.02 0.12 -0.04 1.80 1.90 1ywhA1 ARG 137 HG2 0.02 0.01 0.05 -0.04 1.67 1.70 1ywhA1 ARG 137 HG3 0.03 -0.02 0.09 -0.04 1.67 1.74 1ywhA1 ARG 137 HD2 0.01 -0.00 0.04 -0.04 3.22 3.23 1ywhA1 ARG 137 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 1ywhA1 PRO 138 HA -0.03 0.15 0.81 -0.51 4.44 4.85 1ywhA1 PRO 138 HB2 -0.01 -0.14 0.12 -0.04 2.28 2.21 1ywhA1 PRO 138 HB3 0.04 0.04 0.02 -0.04 2.02 2.08 1ywhA1 PRO 138 HG2 0.14 0.03 -0.01 -0.04 2.03 2.16 1ywhA1 PRO 138 HG3 0.08 0.05 -0.19 -0.04 2.03 1.93 1ywhA1 PRO 138 HD2 0.03 0.09 0.13 -0.04 3.68 3.90 1ywhA1 PRO 138 HD3 0.04 0.22 0.09 -0.04 3.65 3.96 1ywhA1 LYS 139 H -0.11 0.05 0.08 -0.55 8.42 7.88 1ywhA1 LYS 139 HA -0.28 0.26 0.83 -0.75 4.32 4.37 1ywhA1 LYS 139 HB2 -1.62 -0.02 0.04 -0.04 1.87 0.23 1ywhA1 LYS 139 HB3 -1.25 -0.22 0.16 -0.04 1.79 0.43 1ywhA1 LYS 139 HG2 -0.44 0.05 0.00 -0.04 1.46 1.03 1ywhA1 LYS 139 HG3 -0.46 0.01 -0.20 -0.04 1.46 0.76 1ywhA1 LYS 139 HD2 -0.75 -0.01 -0.05 -0.04 1.69 0.84 1ywhA1 LYS 139 HD3 -1.19 -0.00 -0.03 -0.04 1.68 0.41 1ywhA1 LYS 139 HE2 -0.19 -0.00 -0.03 -0.04 2.99 2.72 1ywhA1 LYS 139 HE3 -0.28 0.01 -0.02 -0.04 2.99 2.66 1ywhA1 ASP 140 H -0.52 0.14 0.03 -0.55 8.40 7.51 1ywhA1 ASP 140 HA 0.04 0.22 0.63 -0.75 4.63 4.76 1ywhA1 ASP 140 HB2 0.00 -0.03 0.15 -0.04 2.71 2.80 1ywhA1 ASP 140 HB3 0.05 0.07 0.05 -0.04 2.70 2.83 1ywhA1 ASP 141 H 0.23 0.28 0.01 -0.55 8.40 8.38 1ywhA1 ASP 141 HA 0.13 0.14 0.58 -0.75 4.63 4.73 1ywhA1 ASP 141 HB2 0.13 0.01 0.21 -0.04 2.71 3.02 1ywhA1 ASP 141 HB3 0.16 -0.01 0.03 -0.04 2.70 2.83 1ywhA1 ARG 142 H -0.18 0.29 0.46 -0.55 8.46 8.47 1ywhA1 ARG 142 HA -0.13 0.19 1.15 -0.75 4.34 4.79 1ywhA1 ARG 142 HB2 0.04 0.12 0.05 -0.04 1.90 2.07 1ywhA1 ARG 142 HB3 -0.04 -0.08 0.16 -0.04 1.80 1.80 1ywhA1 ARG 142 HG2 -0.07 -0.01 -0.32 -0.04 1.67 1.22 1ywhA1 ARG 142 HG3 -0.04 0.02 0.04 -0.04 1.67 1.65 1ywhA1 ARG 142 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 1ywhA1 ARG 142 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.11 1ywhA1 HIS 143 H -0.04 0.26 0.21 -0.55 8.41 8.30 1ywhA1 HIS 143 HA -0.02 0.37 1.08 -0.75 4.63 5.30 1ywhA1 HIS 143 HB2 0.00 -0.13 0.12 -0.04 3.26 3.21 1ywhA1 HIS 143 HB3 -0.00 0.03 0.01 -0.04 3.20 3.19 1ywhA1 HIS 143 HD2 0.04 -0.01 -0.10 -0.04 6.97 6.85 1ywhA1 HIS 143 HE1 0.14 -0.02 -0.14 -0.04 7.75 7.69 1ywhA1 LEU 144 H 0.02 0.65 0.37 -0.55 8.37 8.87 1ywhA1 LEU 144 HA -0.05 0.27 1.12 -0.75 4.35 4.93 1ywhA1 LEU 144 HB2 -0.14 0.02 -0.11 -0.04 1.64 1.37 1ywhA1 LEU 144 HB3 -0.08 -0.05 0.06 -0.04 1.64 1.53 1ywhA1 LEU 144 HG -0.15 0.09 -0.23 -0.04 1.64 1.31 1ywhA1 LEU 144 HD13 -0.74 0.00 -0.09 -0.04 0.93 0.07 1ywhA1 LEU 144 HD23 -0.15 -0.03 -0.19 -0.04 0.89 0.49 1ywhA1 ARG 145 H -0.02 0.67 0.40 -0.55 8.46 8.96 1ywhA1 ARG 145 HA 0.02 0.29 0.89 -0.75 4.34 4.79 1ywhA1 ARG 145 HB2 0.02 -0.21 -0.02 -0.04 1.90 1.65 1ywhA1 ARG 145 HB3 0.03 0.16 0.12 -0.04 1.80 2.07 1ywhA1 ARG 145 HG2 0.03 0.12 0.23 -0.04 1.67 2.01 1ywhA1 ARG 145 HG3 0.02 -0.17 -0.45 -0.04 1.67 1.04 1ywhA1 ARG 145 HD2 0.01 -0.13 -0.14 -0.04 3.22 2.91 1ywhA1 ARG 145 HD3 0.02 0.18 -0.01 -0.04 3.22 3.37 1ywhA1 GLY 146 H 0.05 0.35 0.40 -0.55 8.43 8.69 1ywhA1 GLY 146 HA2 0.09 0.06 0.49 -0.51 4.01 4.14 1ywhA1 GLY 146 HA3 0.14 0.10 0.72 -0.51 4.01 4.47 1ywhA1 CYS 147 H 0.10 0.75 0.44 -0.55 8.50 9.25 1ywhA1 CYS 147 HA 0.06 0.35 1.03 -0.75 4.58 5.27 1ywhA1 CYS 147 HB2 0.06 -0.01 0.12 -0.04 2.97 3.10 1ywhA1 CYS 147 HB3 0.05 -0.08 -0.00 -0.04 2.97 2.91 1ywhA1 GLY 148 H 0.05 0.63 0.37 -0.55 8.43 8.93 1ywhA1 GLY 148 HA2 0.05 0.01 0.26 -0.51 4.01 3.82 1ywhA1 GLY 148 HA3 0.02 0.08 0.44 -0.51 4.01 4.05 1ywhA1 TYR 149 H 0.08 0.47 0.27 -0.55 8.29 8.56 1ywhA1 TYR 149 HA -0.06 0.19 0.88 -0.75 4.56 4.81 1ywhA1 TYR 149 HB2 -0.05 -0.05 -0.16 -0.04 3.06 2.76 1ywhA1 TYR 149 HB3 -0.05 -0.09 0.09 -0.04 2.98 2.88 1ywhA1 TYR 149 HD2 -0.05 0.04 -0.17 -0.04 7.15 6.93 1ywhA1 TYR 149 HE2 -0.04 0.04 -0.05 -0.04 6.85 6.76 1ywhA1 LEU 150 H -0.38 0.23 0.03 -0.55 8.37 7.70 1ywhA1 LEU 150 HA -0.55 0.20 0.88 -0.75 4.35 4.13 1ywhA1 LEU 150 HB2 -0.30 -0.03 -0.11 -0.04 1.64 1.16 1ywhA1 LEU 150 HB3 -0.66 0.11 -0.07 -0.04 1.64 0.98 1ywhA1 LEU 150 HG -0.57 -0.01 -0.14 -0.04 1.64 0.88 1ywhA1 LEU 150 HD13 -0.39 0.04 -0.12 -0.04 0.93 0.41 1ywhA1 LEU 150 HD23 -0.14 -0.03 -0.27 -0.04 0.89 0.42 1ywhA1 PRO 151 HA -0.27 0.05 0.55 -0.51 4.44 4.26 1ywhA1 PRO 151 HB2 -0.13 0.04 -0.05 -0.04 2.28 2.10 1ywhA1 PRO 151 HB3 -0.10 0.07 0.07 -0.04 2.02 2.02 1ywhA1 PRO 151 HG2 -0.14 -0.04 0.03 -0.04 2.03 1.84 1ywhA1 PRO 151 HG3 -0.05 0.04 0.02 -0.04 2.03 2.00 1ywhA1 PRO 151 HD2 -0.54 0.04 0.19 -0.04 3.68 3.33 1ywhA1 PRO 151 HD3 -0.33 0.26 0.08 -0.04 3.65 3.62 1ywhA1 GLY 152 H -0.11 0.14 0.16 -0.55 8.43 8.08 1ywhA1 GLY 152 HA2 -0.02 0.02 0.26 -0.51 4.01 3.76 1ywhA1 GLY 152 HA3 -0.20 0.03 0.42 -0.51 4.01 3.75 1ywhA1 CYS 153 H -0.10 0.13 0.00 -0.55 8.50 7.98 1ywhA1 CYS 153 HA -0.04 0.09 0.59 -0.75 4.58 4.47 1ywhA1 CYS 153 HB2 -0.10 0.12 0.04 -0.04 2.97 2.98 1ywhA1 CYS 153 HB3 -0.03 -0.05 -0.02 -0.04 2.97 2.83 1ywhA1 PRO 154 HA -0.01 0.02 0.28 -0.51 4.44 4.23 1ywhA1 PRO 154 HB2 0.02 0.08 0.08 -0.04 2.28 2.42 1ywhA1 PRO 154 HB3 0.02 -0.10 0.00 -0.04 2.02 1.90 1ywhA1 PRO 154 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1ywhA1 PRO 154 HG3 0.02 -0.02 0.09 -0.04 2.03 2.09 1ywhA1 PRO 154 HD2 0.02 0.09 0.29 -0.04 3.68 4.04 1ywhA1 PRO 154 HD3 0.02 0.10 0.21 -0.04 3.65 3.94 1ywhA1 GLY 155 H -0.00 0.49 0.40 -0.55 8.43 8.77 1ywhA1 GLY 155 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1ywhA1 GLY 155 HA3 -0.00 0.16 0.65 -0.51 4.01 4.30 1ywhA1 SER 156 H -0.00 0.19 0.26 -0.55 8.46 8.36 1ywhA1 SER 156 HA -0.13 0.26 1.22 -0.75 4.49 5.09 1ywhA1 SER 156 HB2 0.06 -0.04 0.11 -0.04 3.95 4.04 1ywhA1 SER 156 HB3 0.15 0.04 0.08 -0.04 3.93 4.16 1ywhA1 ASN 157 H -0.55 0.81 0.43 -0.55 8.53 8.68 1ywhA1 ASN 157 HA -0.15 0.04 0.93 -0.75 4.76 4.83 1ywhA1 ASN 157 HB2 -0.20 0.01 0.01 -0.04 2.88 2.65 1ywhA1 ASN 157 HB3 -0.11 -0.12 0.03 -0.04 2.79 2.54 1ywhA1 ASN 157 HD21 -0.07 0.05 -0.32 -0.04 7.03 6.65 1ywhA1 ASN 157 HD22 -0.16 0.44 -0.00 -0.04 7.74 7.98 1ywhA1 GLY 158 H -0.06 0.08 0.24 -0.55 8.43 8.15 1ywhA1 GLY 158 HA2 -0.06 0.07 0.32 -0.51 4.01 3.83 1ywhA1 GLY 158 HA3 0.03 0.16 0.61 -0.51 4.01 4.30 1ywhA1 PHE 159 H 0.30 0.71 0.38 -0.55 8.34 9.17 1ywhA1 PHE 159 HA 0.22 0.26 0.99 -0.75 4.62 5.34 1ywhA1 PHE 159 HB2 0.28 -0.01 -0.07 -0.04 3.15 3.30 1ywhA1 PHE 159 HB3 0.22 -0.08 0.03 -0.04 3.06 3.19 1ywhA1 PHE 159 HD2 0.31 -0.04 -0.26 -0.04 7.28 7.25 1ywhA1 PHE 159 HE2 0.15 -0.06 -0.34 -0.04 7.38 7.09 1ywhA1 PHE 159 HZ 0.08 0.13 -0.20 -0.04 7.32 7.29 1ywhA1 HIS 160 H -0.42 0.56 0.25 -0.55 8.41 8.26 1ywhA1 HIS 160 HA -0.45 0.19 0.31 -0.75 4.63 3.93 1ywhA1 HIS 160 HB2 -0.10 0.14 0.30 -0.04 3.26 3.55 1ywhA1 HIS 160 HB3 0.11 -0.00 0.14 -0.04 3.20 3.41 1ywhA1 HIS 160 HD2 -0.02 -0.03 -0.11 -0.04 6.97 6.76 1ywhA1 HIS 160 HE1 -0.08 0.24 -0.07 -0.04 7.75 7.79 1ywhA1 ASN 161 H -0.14 0.57 0.31 -0.55 8.53 8.72 1ywhA1 ASN 161 HA -0.24 0.09 0.40 -0.75 4.76 4.25 1ywhA1 ASN 161 HB2 0.01 -0.16 0.38 -0.04 2.88 3.08 1ywhA1 ASN 161 HB3 -0.03 0.26 0.47 -0.04 2.79 3.44 1ywhA1 ASN 161 HD21 0.36 -0.07 0.04 -0.04 7.03 7.31 1ywhA1 ASN 161 HD22 0.36 0.50 0.25 -0.04 7.74 8.81 1ywhA1 ASN 162 H 0.06 0.16 0.16 -0.55 8.53 8.36 1ywhA1 ASN 162 HA 0.11 0.16 0.51 -0.75 4.76 4.78 1ywhA1 ASN 162 HB2 0.23 -0.01 0.12 -0.04 2.88 3.18 1ywhA1 ASN 162 HB3 0.19 0.04 0.02 -0.04 2.79 3.00 1ywhA1 ASN 162 HD21 0.10 -0.00 0.03 -0.04 7.03 7.11 1ywhA1 ASN 162 HD22 0.36 0.02 0.02 -0.04 7.74 8.09 1ywhA1 ASP 163 H 0.14 -0.06 -0.17 -0.55 8.40 7.76 1ywhA1 ASP 163 HA 0.18 0.29 0.91 -0.75 4.63 5.25 1ywhA1 ASP 163 HB2 0.22 -0.04 0.06 -0.04 2.71 2.91 1ywhA1 ASP 163 HB3 0.26 0.02 0.01 -0.04 2.70 2.95 1ywhA1 THR 164 H 0.17 -0.03 0.02 -0.55 8.28 7.89 1ywhA1 THR 164 HA -0.06 0.29 0.96 -0.75 4.39 4.83 1ywhA1 THR 164 HB 0.24 0.03 -0.19 -0.04 4.32 4.36 1ywhA1 THR 164 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.05 1ywhA1 PHE 165 H -0.31 0.45 0.26 -0.55 8.34 8.19 1ywhA1 PHE 165 HA -0.05 0.29 0.87 -0.75 4.62 4.97 1ywhA1 PHE 165 HB2 -0.04 0.05 0.02 -0.04 3.15 3.13 1ywhA1 PHE 165 HB3 -0.05 -0.02 0.17 -0.04 3.06 3.11 1ywhA1 PHE 165 HD2 -0.01 0.08 0.05 -0.04 7.28 7.35 1ywhA1 PHE 165 HE2 0.02 0.08 -0.19 -0.04 7.38 7.25 1ywhA1 PHE 165 HZ -0.41 0.00 -0.24 -0.04 7.32 6.63 1ywhA1 HIS 166 H 0.09 0.61 0.34 -0.55 8.41 8.91 1ywhA1 HIS 166 HA -0.37 0.36 1.14 -0.75 4.63 5.01 1ywhA1 HIS 166 HB2 -0.08 -0.13 0.08 -0.04 3.26 3.09 1ywhA1 HIS 166 HB3 -0.22 0.06 0.08 -0.04 3.20 3.08 1ywhA1 HIS 166 HD2 0.17 -0.03 -0.19 -0.04 6.97 6.88 1ywhA1 HIS 166 HE1 -0.16 0.03 -0.08 -0.04 7.75 7.49 1ywhA1 PHE 167 H -0.13 0.68 0.41 -0.55 8.34 8.74 1ywhA1 PHE 167 HA -0.09 0.13 0.99 -0.75 4.62 4.90 1ywhA1 PHE 167 HB2 -0.68 -0.01 -0.32 -0.04 3.15 2.10 1ywhA1 PHE 167 HB3 -0.24 -0.07 0.02 -0.04 3.06 2.73 1ywhA1 PHE 167 HD2 0.12 -0.01 -0.15 -0.04 7.28 7.20 1ywhA1 PHE 167 HE2 0.07 -0.04 -0.12 -0.04 7.38 7.26 1ywhA1 PHE 167 HZ 0.05 -0.04 -0.07 -0.04 7.32 7.23 1ywhA1 LEU 168 H -0.65 0.81 0.35 -0.55 8.37 8.33 1ywhA1 LEU 168 HA -0.01 0.35 1.03 -0.75 4.35 4.97 1ywhA1 LEU 168 HB2 -0.10 -0.01 -0.14 -0.04 1.64 1.35 1ywhA1 LEU 168 HB3 -0.15 -0.10 0.08 -0.04 1.64 1.43 1ywhA1 LEU 168 HG -0.02 0.09 -0.01 -0.04 1.64 1.66 1ywhA1 LEU 168 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 1ywhA1 LEU 168 HD23 -0.03 -0.01 -0.40 -0.04 0.89 0.41 1ywhA1 LYS 169 H 0.10 0.61 0.38 -0.55 8.42 8.95 1ywhA1 LYS 169 HA -0.03 0.30 1.18 -0.75 4.32 5.01 1ywhA1 LYS 169 HB2 0.11 0.02 0.03 -0.04 1.87 1.99 1ywhA1 LYS 169 HB3 0.25 -0.05 0.17 -0.04 1.79 2.12 1ywhA1 LYS 169 HG2 0.46 -0.04 0.03 -0.04 1.46 1.87 1ywhA1 LYS 169 HG3 0.16 -0.04 0.18 -0.04 1.46 1.72 1ywhA1 LYS 169 HD2 0.12 0.04 -0.06 -0.04 1.69 1.75 1ywhA1 LYS 169 HD3 0.24 -0.04 -0.03 -0.04 1.68 1.82 1ywhA1 LYS 169 HE2 0.10 -0.07 -0.04 -0.04 2.99 2.94 1ywhA1 LYS 169 HE3 0.07 0.08 -0.02 -0.04 2.99 3.08 1ywhA1 CYS 170 H -0.00 0.71 0.44 -0.55 8.50 9.10 1ywhA1 CYS 170 HA 0.02 0.48 0.79 -0.75 4.58 5.11 1ywhA1 CYS 170 HB2 -0.01 -0.01 0.08 -0.04 2.97 2.99 1ywhA1 CYS 170 HB3 -0.02 0.06 0.08 -0.04 2.97 3.04 1ywhA1 CYS 171 H 0.03 0.56 0.38 -0.55 8.50 8.91 1ywhA1 CYS 171 HA 0.02 0.11 0.79 -0.75 4.58 4.75 1ywhA1 CYS 171 HB2 0.03 -0.03 0.11 -0.04 2.97 3.04 1ywhA1 CYS 171 HB3 0.04 0.09 -0.28 -0.04 2.97 2.77 1ywhA1 ASN 172 H 0.03 0.15 0.15 -0.55 8.53 8.31 1ywhA1 ASN 172 HA 0.03 0.23 1.14 -0.75 4.76 5.40 1ywhA1 ASN 172 HB2 0.03 0.05 0.25 -0.04 2.88 3.16 1ywhA1 ASN 172 HB3 0.03 0.08 -0.02 -0.04 2.79 2.85 1ywhA1 ASN 172 HD21 0.02 0.01 0.05 -0.04 7.03 7.06 1ywhA1 ASN 172 HD22 0.03 0.07 0.03 -0.04 7.74 7.82 1ywhA1 THR 173 H 0.03 0.09 0.00 -0.55 8.28 7.86 1ywhA1 THR 173 HA 0.03 0.26 0.95 -0.75 4.39 4.87 1ywhA1 THR 173 HB 0.02 -0.00 0.15 -0.04 4.32 4.45 1ywhA1 THR 173 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 1ywhA1 THR 174 H 0.02 0.15 0.17 -0.55 8.28 8.07 1ywhA1 THR 174 HA 0.03 0.18 0.45 -0.75 4.39 4.30 1ywhA1 THR 174 HB 0.02 0.00 0.17 -0.04 4.32 4.47 1ywhA1 THR 174 HG23 0.02 -0.00 0.04 -0.04 1.22 1.23 1ywhA1 LYS 175 H 0.04 0.56 0.42 -0.55 8.42 8.88 1ywhA1 LYS 175 HA 0.04 -0.08 0.43 -0.75 4.32 3.95 1ywhA1 LYS 175 HB2 0.03 0.14 -0.44 -0.04 1.87 1.56 1ywhA1 LYS 175 HB3 0.04 -0.03 0.11 -0.04 1.79 1.87 1ywhA1 LYS 175 HG2 0.05 0.00 -0.08 -0.04 1.46 1.38 1ywhA1 LYS 175 HG3 0.04 0.01 -0.18 -0.04 1.46 1.29 1ywhA1 LYS 175 HD2 0.02 -0.02 -0.13 -0.04 1.69 1.52 1ywhA1 LYS 175 HD3 0.02 0.03 -0.11 -0.04 1.68 1.58 1ywhA1 LYS 175 HE2 0.03 0.03 -0.10 -0.04 2.99 2.91 1ywhA1 LYS 175 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 1ywhA1 CYS 176 H 0.03 0.30 -0.63 -0.55 8.50 7.66 1ywhA1 CYS 176 HA 0.03 0.08 0.30 -0.75 4.58 4.24 1ywhA1 CYS 176 HB2 0.03 0.02 0.01 -0.04 2.97 2.99 1ywhA1 CYS 176 HB3 0.03 -0.01 -0.04 -0.04 2.97 2.91 1ywhA1 ASN 177 H 0.04 -0.06 -0.49 -0.55 8.53 7.48 1ywhA1 ASN 177 HA 0.04 0.07 0.36 -0.75 4.76 4.48 1ywhA1 ASN 177 HB2 0.04 -0.12 0.11 -0.04 2.88 2.87 1ywhA1 ASN 177 HB3 0.04 -0.07 -0.03 -0.04 2.79 2.69 1ywhA1 ASN 177 HD21 0.04 0.26 0.23 -0.04 7.03 7.52 1ywhA1 ASN 177 HD22 0.04 0.06 0.24 -0.04 7.74 8.03 1ywhA1 GLU 178 H 0.04 0.52 -0.46 -0.55 8.60 8.15 1ywhA1 GLU 178 HA 0.04 0.00 0.29 -0.75 4.29 3.87 1ywhA1 GLU 178 HB2 0.06 0.28 0.17 -0.04 2.09 2.55 1ywhA1 GLU 178 HB3 0.05 -0.02 0.02 -0.04 1.99 2.01 1ywhA1 GLU 178 HG2 0.17 -0.13 0.10 -0.04 2.34 2.44 1ywhA1 GLU 178 HG3 0.14 -0.07 0.06 -0.04 2.34 2.44 1ywhA1 GLY 179 H 0.07 -0.02 0.12 -0.55 8.43 8.05 1ywhA1 GLY 179 HA2 0.03 -0.06 0.32 -0.51 4.01 3.79 1ywhA1 GLY 179 HA3 0.01 0.22 0.72 -0.51 4.01 4.45 1ywhA1 PRO 180 HA -0.04 0.04 0.44 -0.51 4.44 4.37 1ywhA1 PRO 180 HB2 -0.05 0.08 0.04 -0.04 2.28 2.32 1ywhA1 PRO 180 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.04 1ywhA1 PRO 180 HG2 -0.04 0.07 -0.14 -0.04 2.03 1.89 1ywhA1 PRO 180 HG3 -0.02 0.02 0.02 -0.04 2.03 2.01 1ywhA1 PRO 180 HD2 -0.01 0.14 0.17 -0.04 3.68 3.94 1ywhA1 PRO 180 HD3 0.00 0.08 0.13 -0.04 3.65 3.82 1ywhA1 ILE 181 H -0.08 0.05 0.07 -0.55 8.25 7.75 1ywhA1 ILE 181 HA -0.08 0.18 0.66 -0.75 4.18 4.18 1ywhA1 ILE 181 HB -0.18 -0.00 -0.04 -0.04 1.89 1.63 1ywhA1 ILE 181 HG12 -0.82 -0.04 -0.12 -0.04 1.49 0.47 1ywhA1 ILE 181 HG13 -0.22 0.09 -0.33 -0.04 1.21 0.71 1ywhA1 ILE 181 HG23 -0.15 -0.02 -0.04 -0.04 0.93 0.68 1ywhA1 ILE 181 HD13 -0.05 -0.04 -0.02 -0.04 0.88 0.72 1ywhA1 LEU 182 H -0.06 0.17 0.03 -0.55 8.37 7.97 1ywhA1 LEU 182 HA -0.09 0.06 0.40 -0.75 4.35 3.97 1ywhA1 LEU 182 HB2 -0.10 0.08 0.03 -0.04 1.64 1.61 1ywhA1 LEU 182 HB3 -0.08 -0.05 0.04 -0.04 1.64 1.51 1ywhA1 LEU 182 HG -0.21 0.02 -0.32 -0.04 1.64 1.09 1ywhA1 LEU 182 HD13 -0.17 0.01 -0.09 -0.04 0.93 0.64 1ywhA1 LEU 182 HD23 -0.87 -0.01 -0.13 -0.04 0.89 -0.16 1ywhA1 GLU 183 H -0.11 0.24 0.16 -0.55 8.60 8.34 1ywhA1 GLU 183 HA -0.11 0.13 0.68 -0.75 4.29 4.24 1ywhA1 GLU 183 HB2 -0.14 -0.06 0.05 -0.04 2.09 1.90 1ywhA1 GLU 183 HB3 -0.18 -0.03 0.02 -0.04 1.99 1.75 1ywhA1 GLU 183 HG2 -0.09 0.22 -0.19 -0.04 2.34 2.23 1ywhA1 GLU 183 HG3 -0.09 0.00 -0.01 -0.04 2.34 2.20 1ywhA1 LEU 184 H -0.43 0.18 0.04 -0.55 8.37 7.61 1ywhA1 LEU 184 HA -0.84 0.09 0.21 -0.75 4.35 3.05 1ywhA1 LEU 184 HB2 -1.60 0.03 0.05 -0.04 1.64 0.09 1ywhA1 LEU 184 HB3 -0.53 -0.06 0.09 -0.04 1.64 1.09 1ywhA1 LEU 184 HG -0.52 0.04 -0.28 -0.04 1.64 0.85 1ywhA1 LEU 184 HD13 -1.17 0.00 -0.06 -0.04 0.93 -0.34 1ywhA1 LEU 184 HD23 -0.26 0.01 -0.06 -0.04 0.89 0.54 1ywhA1 GLU 185 H -0.28 0.05 -0.16 -0.55 8.60 7.66 1ywhA1 GLU 185 HA -0.18 0.10 0.32 -0.75 4.29 3.78 1ywhA1 GLU 185 HB2 -0.12 0.02 0.07 -0.04 2.09 2.01 1ywhA1 GLU 185 HB3 -0.15 -0.06 0.02 -0.04 1.99 1.76 1ywhA1 GLU 185 HG2 -0.08 -0.02 -0.08 -0.04 2.34 2.12 1ywhA1 GLU 185 HG3 -0.09 0.06 -0.34 -0.04 2.34 1.93 1ywhA1 ASN 186 H -0.18 0.25 -0.56 -0.55 8.53 7.49 1ywhA1 ASN 186 HA -0.10 0.05 0.40 -0.75 4.76 4.36 1ywhA1 ASN 186 HB2 -0.13 0.12 0.08 -0.04 2.88 2.91 1ywhA1 ASN 186 HB3 -0.09 -0.03 0.16 -0.04 2.79 2.79 1ywhA1 ASN 186 HD21 -0.08 -0.01 0.01 -0.04 7.03 6.91 1ywhA1 ASN 186 HD22 -0.09 -0.03 0.08 -0.04 7.74 7.65 1ywhA1 LEU 187 H -0.18 0.39 -0.61 -0.55 8.37 7.42 1ywhA1 LEU 187 HA -0.10 0.13 0.88 -0.75 4.35 4.50 1ywhA1 LEU 187 HB2 -0.25 0.16 0.06 -0.04 1.64 1.57 1ywhA1 LEU 187 HB3 -0.14 -0.08 -0.04 -0.04 1.64 1.34 1ywhA1 LEU 187 HG -0.21 0.00 -0.27 -0.04 1.64 1.12 1ywhA1 LEU 187 HD13 -0.35 -0.02 -0.13 -0.04 0.93 0.39 1ywhA1 LEU 187 HD23 -0.11 -0.03 -0.05 -0.04 0.89 0.66 1ywhA1 PRO 188 HA -0.05 0.07 0.49 -0.51 4.44 4.44 1ywhA1 PRO 188 HB2 -0.02 0.19 0.04 -0.04 2.28 2.45 1ywhA1 PRO 188 HB3 -0.03 0.00 0.11 -0.04 2.02 2.05 1ywhA1 PRO 188 HG2 -0.02 -0.01 0.01 -0.04 2.03 1.97 1ywhA1 PRO 188 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 1ywhA1 PRO 188 HD2 -0.05 0.00 0.24 -0.04 3.68 3.82 1ywhA1 PRO 188 HD3 -0.05 0.22 0.22 -0.04 3.65 3.99 1ywhA1 GLN 189 H -0.03 0.07 0.20 -0.55 8.47 8.16 1ywhA1 GLN 189 HA -0.02 0.43 0.83 -0.75 4.36 4.86 1ywhA1 GLN 189 HB2 -0.02 -0.03 0.17 -0.04 2.15 2.24 1ywhA1 GLN 189 HB3 -0.01 -0.23 0.09 -0.04 2.02 1.83 1ywhA1 GLN 189 HG2 -0.01 0.03 0.00 -0.04 2.40 2.38 1ywhA1 GLN 189 HG3 -0.03 0.08 0.03 -0.04 2.39 2.43 1ywhA1 GLN 189 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.92 1ywhA1 GLN 189 HE22 -0.02 -0.05 0.02 -0.04 7.69 7.60 1ywhA1 ASN 190 H 0.01 0.35 0.02 -0.55 8.53 8.36 1ywhA1 ASN 190 HA 0.00 0.21 0.76 -0.75 4.76 4.98 1ywhA1 ASN 190 HB2 0.02 -0.02 0.07 -0.04 2.88 2.91 1ywhA1 ASN 190 HB3 0.02 0.12 -0.07 -0.04 2.79 2.81 1ywhA1 ASN 190 HD21 0.06 0.04 -0.90 -0.04 7.03 6.19 1ywhA1 ASN 190 HD22 0.04 0.26 -0.33 -0.04 7.74 7.68 1ywhA1 GLY 191 H -0.00 0.07 -0.15 -0.55 8.43 7.80 1ywhA1 GLY 191 HA2 -0.01 -0.00 0.24 -0.51 4.01 3.73 1ywhA1 GLY 191 HA3 -0.00 0.09 0.34 -0.51 4.01 3.93 1ywhA1 ARG 192 H 0.00 0.08 -0.09 -0.55 8.46 7.91 1ywhA1 ARG 192 HA -0.00 0.16 0.88 -0.75 4.34 4.63 1ywhA1 ARG 192 HB2 0.01 0.14 -0.10 -0.04 1.90 1.91 1ywhA1 ARG 192 HB3 0.02 -0.07 -0.02 -0.04 1.80 1.69 1ywhA1 ARG 192 HG2 0.02 0.09 -0.28 -0.04 1.67 1.45 1ywhA1 ARG 192 HG3 -0.00 -0.12 -0.40 -0.04 1.67 1.10 1ywhA1 ARG 192 HD2 0.01 -0.05 -0.23 -0.04 3.22 2.91 1ywhA1 ARG 192 HD3 0.00 -0.17 0.07 -0.04 3.22 3.08 1ywhA1 GLN 193 H -0.03 0.19 0.16 -0.55 8.47 8.24 1ywhA1 GLN 193 HA -0.06 0.32 1.16 -0.75 4.36 5.03 1ywhA1 GLN 193 HB2 -0.07 -0.05 0.08 -0.04 2.15 2.07 1ywhA1 GLN 193 HB3 -0.13 -0.01 -0.02 -0.04 2.02 1.81 1ywhA1 GLN 193 HG2 -0.06 0.13 -0.20 -0.04 2.40 2.23 1ywhA1 GLN 193 HG3 -0.04 -0.04 -0.33 -0.04 2.39 1.94 1ywhA1 GLN 193 HE21 -0.03 0.01 -0.09 -0.04 6.97 6.83 1ywhA1 GLN 193 HE22 -0.03 -0.01 -0.17 -0.04 7.69 7.44 1ywhA1 CYS 194 H -0.09 0.43 0.22 -0.55 8.50 8.51 1ywhA1 CYS 194 HA -0.06 -0.00 0.90 -0.75 4.58 4.66 1ywhA1 CYS 194 HB2 -0.08 -0.02 -0.08 -0.04 2.97 2.75 1ywhA1 CYS 194 HB3 -0.00 0.13 -0.08 -0.04 2.97 2.98 1ywhA1 TYR 195 H 0.13 0.03 0.08 -0.55 8.29 7.98 1ywhA1 TYR 195 HA 0.00 0.20 0.57 -0.75 4.56 4.58 1ywhA1 TYR 195 HB2 0.01 -0.09 0.05 -0.04 3.06 2.99 1ywhA1 TYR 195 HB3 -0.03 0.11 -0.09 -0.04 2.98 2.93 1ywhA1 TYR 195 HD2 0.01 -0.08 -0.24 -0.04 7.15 6.80 1ywhA1 TYR 195 HE2 0.03 0.24 0.01 -0.04 6.85 7.08 1ywhA1 SER 196 H 0.02 0.67 0.33 -0.55 8.46 8.93 1ywhA1 SER 196 HA -0.00 0.18 0.75 -0.75 4.49 4.66 1ywhA1 SER 196 HB2 -0.03 -0.00 0.01 -0.04 3.95 3.89 1ywhA1 SER 196 HB3 -0.02 0.12 0.16 -0.04 3.93 4.15 1ywhA1 CYS 197 H -0.01 0.42 0.29 -0.55 8.50 8.66 1ywhA1 CYS 197 HA -0.18 0.09 0.33 -0.75 4.58 4.07 1ywhA1 CYS 197 HB2 -0.18 0.38 0.28 -0.04 2.97 3.40 1ywhA1 CYS 197 HB3 -0.19 0.10 0.03 -0.04 2.97 2.87 1ywhA1 LYS 198 H -0.15 0.48 0.04 -0.55 8.42 8.24 1ywhA1 LYS 198 HA -0.15 0.20 0.82 -0.75 4.32 4.44 1ywhA1 LYS 198 HB2 0.12 0.04 0.09 -0.04 1.87 2.08 1ywhA1 LYS 198 HB3 0.05 -0.09 -0.11 -0.04 1.79 1.59 1ywhA1 LYS 198 HG2 0.08 -0.01 -0.17 -0.04 1.46 1.32 1ywhA1 LYS 198 HG3 0.25 0.02 -0.08 -0.04 1.46 1.62 1ywhA1 LYS 198 HD2 0.29 0.01 -0.05 -0.04 1.69 1.90 1ywhA1 LYS 198 HD3 0.19 -0.07 -0.03 -0.04 1.68 1.72 1ywhA1 LYS 198 HE2 0.19 0.01 -0.03 -0.04 2.99 3.12 1ywhA1 LYS 198 HE3 0.14 -0.00 -0.03 -0.04 2.99 3.06 1ywhA1 GLY 199 H -0.68 0.58 0.33 -0.55 8.43 8.11 1ywhA1 GLY 199 HA2 -0.14 -0.02 0.32 -0.51 4.01 3.66 1ywhA1 GLY 199 HA3 -0.64 0.20 0.86 -0.51 4.01 3.91 1ywhA1 GLN 200 H -0.05 0.26 0.35 -0.55 8.47 8.48 1ywhA1 GLN 200 HA -0.05 0.19 0.87 -0.75 4.36 4.61 1ywhA1 GLN 200 HB2 0.13 -0.26 0.12 -0.04 2.15 2.10 1ywhA1 GLN 200 HB3 0.07 0.02 0.16 -0.04 2.02 2.22 1ywhA1 GLN 200 HG2 0.20 0.38 0.13 -0.04 2.40 3.07 1ywhA1 GLN 200 HG3 0.45 -0.08 0.08 -0.04 2.39 2.80 1ywhA1 GLN 200 HE21 0.04 0.01 0.02 -0.04 6.97 7.00 1ywhA1 GLN 200 HE22 0.08 0.07 0.04 -0.04 7.69 7.84 1ywhA1 SER 201 H -0.00 0.20 0.05 -0.55 8.46 8.16 1ywhA1 SER 201 HA -0.02 0.19 0.24 -0.75 4.49 4.15 1ywhA1 SER 201 HB2 0.01 -0.05 0.07 -0.04 3.95 3.93 1ywhA1 SER 201 HB3 0.00 0.03 -0.07 -0.04 3.93 3.85 1ywhA1 THR 202 H 0.03 -0.02 -0.36 -0.55 8.28 7.38 1ywhA1 THR 202 HA 0.01 0.18 0.76 -0.75 4.39 4.60 1ywhA1 THR 202 HB 0.04 0.01 -0.05 -0.04 4.32 4.28 1ywhA1 THR 202 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1ywhA1 HIS 203 H 0.06 0.06 -0.17 -0.55 8.41 7.82 1ywhA1 HIS 203 HA -0.01 0.21 0.91 -0.75 4.63 4.98 1ywhA1 HIS 203 HB2 0.00 0.11 0.07 -0.04 3.26 3.41 1ywhA1 HIS 203 HB3 -0.00 -0.07 0.10 -0.04 3.20 3.18 1ywhA1 HIS 203 HD2 0.01 0.03 0.01 -0.04 6.97 6.97 1ywhA1 HIS 203 HE1 0.10 0.04 0.00 -0.04 7.75 7.85 1ywhA1 GLY 204 H -0.11 0.21 0.08 -0.55 8.43 8.06 1ywhA1 GLY 204 HA2 -0.19 0.05 0.42 -0.51 4.01 3.78 1ywhA1 GLY 204 HA3 -0.52 0.26 0.38 -0.51 4.01 3.61 1ywhA1 CYS 205 H -0.23 0.58 -0.67 -0.55 8.50 7.64 1ywhA1 CYS 205 HA -0.15 0.15 0.66 -0.75 4.58 4.49 1ywhA1 CYS 205 HB2 -0.20 0.05 -0.51 -0.04 2.97 2.26 1ywhA1 CYS 205 HB3 -0.10 -0.03 -0.22 -0.04 2.97 2.58 1ywhA1 SER 206 H -0.10 -0.11 -0.48 -0.55 8.46 7.22 1ywhA1 SER 206 HA -0.01 0.31 0.54 -0.75 4.49 4.58 1ywhA1 SER 206 HB2 -0.02 0.11 -0.04 -0.04 3.95 3.96 1ywhA1 SER 206 HB3 -0.06 -0.08 -0.18 -0.04 3.93 3.57 1ywhA1 SER 207 H -0.12 0.16 0.10 -0.55 8.46 8.05 1ywhA1 SER 207 HA -0.81 0.14 0.42 -0.75 4.49 3.48 1ywhA1 SER 207 HB2 -0.12 -0.06 0.17 -0.04 3.95 3.90 1ywhA1 SER 207 HB3 -0.19 0.06 0.00 -0.04 3.93 3.76 1ywhA1 GLU 208 H -0.09 0.08 -0.06 -0.55 8.60 7.98 1ywhA1 GLU 208 HA -0.04 0.16 0.27 -0.75 4.29 3.93 1ywhA1 GLU 208 HB2 -0.00 0.05 0.12 -0.04 2.09 2.21 1ywhA1 GLU 208 HB3 -0.03 -0.02 0.07 -0.04 1.99 1.98 1ywhA1 GLU 208 HG2 -0.03 -0.10 -0.05 -0.04 2.34 2.13 1ywhA1 GLU 208 HG3 -0.01 0.05 -0.22 -0.04 2.34 2.12 1ywhA1 GLU 209 H -0.11 0.10 -1.09 -0.55 8.60 6.96 1ywhA1 GLU 209 HA 0.00 0.13 0.76 -0.75 4.29 4.44 1ywhA1 GLU 209 HB2 -0.12 0.11 -0.29 -0.04 2.09 1.74 1ywhA1 GLU 209 HB3 -0.11 0.08 -0.04 -0.04 1.99 1.89 1ywhA1 GLU 209 HG2 -0.03 -0.02 -0.34 -0.04 2.34 1.91 1ywhA1 GLU 209 HG3 -0.06 -0.17 -0.18 -0.04 2.34 1.88 1ywhA1 THR 210 H -0.18 0.29 -0.04 -0.55 8.28 7.80 1ywhA1 THR 210 HA -0.33 0.20 0.62 -0.75 4.39 4.12 1ywhA1 THR 210 HB -0.28 0.06 0.19 -0.04 4.32 4.25 1ywhA1 THR 210 HG23 -0.02 -0.04 -0.21 -0.04 1.22 0.90 1ywhA1 PHE 211 H -0.65 0.35 0.38 -0.55 8.34 7.87 1ywhA1 PHE 211 HA 0.15 0.18 0.88 -0.75 4.62 5.08 1ywhA1 PHE 211 HB2 0.02 -0.05 0.11 -0.04 3.15 3.19 1ywhA1 PHE 211 HB3 0.03 0.07 -0.07 -0.04 3.06 3.05 1ywhA1 PHE 211 HD2 0.01 0.02 -0.23 -0.04 7.28 7.03 1ywhA1 PHE 211 HE2 0.01 -0.06 0.02 -0.04 7.38 7.31 1ywhA1 PHE 211 HZ 0.02 -0.05 0.03 -0.04 7.32 7.28 1ywhA1 LEU 212 H 0.20 0.15 0.15 -0.55 8.37 8.32 1ywhA1 LEU 212 HA -0.23 0.08 0.45 -0.75 4.35 3.90 1ywhA1 LEU 212 HB2 -0.12 -0.02 0.09 -0.04 1.64 1.55 1ywhA1 LEU 212 HB3 -0.08 0.02 0.03 -0.04 1.64 1.57 1ywhA1 LEU 212 HG -0.22 0.03 -0.14 -0.04 1.64 1.27 1ywhA1 LEU 212 HD13 -1.10 0.01 -0.32 -0.04 0.93 -0.52 1ywhA1 LEU 212 HD23 -0.14 0.00 -0.06 -0.04 0.89 0.65 1ywhA1 ILE 213 H -0.08 0.64 0.35 -0.55 8.25 8.61 1ywhA1 ILE 213 HA 0.02 0.17 0.89 -0.75 4.18 4.51 1ywhA1 ILE 213 HB 0.10 0.00 -0.09 -0.04 1.89 1.86 1ywhA1 ILE 213 HG12 0.04 -0.02 0.05 -0.04 1.49 1.52 1ywhA1 ILE 213 HG13 0.07 0.05 0.07 -0.04 1.21 1.35 1ywhA1 ILE 213 HG23 -0.09 0.04 -0.17 -0.04 0.93 0.67 1ywhA1 ILE 213 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.76 1ywhA1 ASP 214 H 0.01 0.17 0.14 -0.55 8.40 8.17 1ywhA1 ASP 214 HA -0.02 0.18 1.01 -0.75 4.63 5.05 1ywhA1 ASP 214 HB2 -0.00 -0.01 0.18 -0.04 2.71 2.83 1ywhA1 ASP 214 HB3 -0.00 0.03 0.05 -0.04 2.70 2.74 1ywhA1 CYS 215 H 0.01 0.81 0.42 -0.55 8.50 9.19 1ywhA1 CYS 215 HA 0.18 0.02 0.35 -0.75 4.58 4.39 1ywhA1 CYS 215 HB2 0.03 -0.16 0.09 -0.04 2.97 2.89 1ywhA1 CYS 215 HB3 0.09 0.36 0.13 -0.04 2.97 3.51 1ywhA1 ARG 216 H 0.31 0.20 0.16 -0.55 8.46 8.58 1ywhA1 ARG 216 HA -0.02 0.23 1.04 -0.75 4.34 4.83 1ywhA1 ARG 216 HB2 -0.46 -0.11 -0.06 -0.04 1.90 1.23 1ywhA1 ARG 216 HB3 -0.20 0.06 -0.15 -0.04 1.80 1.47 1ywhA1 ARG 216 HG2 -0.07 0.08 -0.41 -0.04 1.67 1.23 1ywhA1 ARG 216 HG3 -0.15 -0.03 -0.21 -0.04 1.67 1.23 1ywhA1 ARG 216 HD2 -0.32 -0.09 -0.18 -0.04 3.22 2.58 1ywhA1 ARG 216 HD3 -0.18 0.42 -0.13 -0.04 3.22 3.29 1ywhA1 GLY 217 H -0.03 0.65 0.09 -0.55 8.43 8.59 1ywhA1 GLY 217 HA2 0.01 0.06 0.28 -0.51 4.01 3.84 1ywhA1 GLY 217 HA3 0.02 0.04 0.26 -0.51 4.01 3.82 1ywhA1 PRO 218 HA 0.07 0.12 0.50 -0.51 4.44 4.62 1ywhA1 PRO 218 HB2 0.09 -0.01 0.03 -0.04 2.28 2.35 1ywhA1 PRO 218 HB3 0.10 0.03 0.11 -0.04 2.02 2.21 1ywhA1 PRO 218 HG2 0.29 0.01 -0.11 -0.04 2.03 2.18 1ywhA1 PRO 218 HG3 0.29 0.03 -0.01 -0.04 2.03 2.30 1ywhA1 PRO 218 HD2 0.22 0.15 0.11 -0.04 3.68 4.11 1ywhA1 PRO 218 HD3 0.14 0.11 0.13 -0.04 3.65 3.99 1ywhA1 MET 219 H 0.13 0.47 -0.36 -0.55 8.47 8.16 1ywhA1 MET 219 HA 0.12 0.01 -0.02 -0.75 4.52 3.86 1ywhA1 MET 219 HB2 0.24 0.11 0.08 -0.04 2.15 2.54 1ywhA1 MET 219 HB3 0.19 -0.09 -0.24 -0.04 2.03 1.85 1ywhA1 MET 219 HG2 0.21 0.02 -0.32 -0.04 2.63 2.50 1ywhA1 MET 219 HG3 0.25 -0.06 -0.20 -0.04 2.56 2.50 1ywhA1 MET 219 HE3 0.05 0.00 -0.16 -0.04 2.10 1.95 1ywhA1 ASN 220 H 0.07 0.34 0.32 -0.55 8.53 8.70 1ywhA1 ASN 220 HA 0.05 0.10 0.52 -0.75 4.76 4.68 1ywhA1 ASN 220 HB2 0.03 -0.01 0.11 -0.04 2.88 2.98 1ywhA1 ASN 220 HB3 0.04 0.05 -0.11 -0.04 2.79 2.73 1ywhA1 ASN 220 HD21 0.03 -0.06 0.04 -0.04 7.03 6.99 1ywhA1 ASN 220 HD22 0.03 0.01 0.03 -0.04 7.74 7.77 1ywhA1 GLN 221 H 0.06 0.44 0.04 -0.55 8.47 8.46 1ywhA1 GLN 221 HA 0.03 0.35 1.00 -0.75 4.36 4.99 1ywhA1 GLN 221 HB2 0.05 -0.05 -0.10 -0.04 2.15 2.02 1ywhA1 GLN 221 HB3 0.04 -0.02 0.18 -0.04 2.02 2.18 1ywhA1 GLN 221 HG2 0.03 0.20 0.02 -0.04 2.40 2.61 1ywhA1 GLN 221 HG3 0.03 -0.12 -0.12 -0.04 2.39 2.15 1ywhA1 GLN 221 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1ywhA1 GLN 221 HE22 0.02 0.04 -0.02 -0.04 7.69 7.69 1ywhA1 CYS 222 H 0.04 0.45 0.23 -0.55 8.50 8.67 1ywhA1 CYS 222 HA 0.05 0.21 0.99 -0.75 4.58 5.07 1ywhA1 CYS 222 HB2 0.04 0.04 -0.04 -0.04 2.97 2.97 1ywhA1 CYS 222 HB3 0.06 -0.01 -0.12 -0.04 2.97 2.86 1ywhA1 LEU 223 H 0.09 0.58 0.28 -0.55 8.37 8.78 1ywhA1 LEU 223 HA 0.05 0.38 1.12 -0.75 4.35 5.14 1ywhA1 LEU 223 HB2 0.15 -0.10 -0.30 -0.04 1.64 1.34 1ywhA1 LEU 223 HB3 0.25 0.09 -0.10 -0.04 1.64 1.84 1ywhA1 LEU 223 HG -0.00 0.15 -0.21 -0.04 1.64 1.54 1ywhA1 LEU 223 HD13 0.17 -0.02 -0.29 -0.04 0.93 0.76 1ywhA1 LEU 223 HD23 -0.23 -0.02 -0.43 -0.04 0.89 0.18 1ywhA1 VAL 224 H -0.01 0.44 0.24 -0.55 8.24 8.36 1ywhA1 VAL 224 HA -0.06 0.35 0.88 -0.75 4.13 4.54 1ywhA1 VAL 224 HB -0.02 -0.04 0.06 -0.04 2.12 2.08 1ywhA1 VAL 224 HG13 -0.03 -0.00 0.00 -0.04 0.97 0.89 1ywhA1 VAL 224 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.72 1ywhA1 ALA 225 H -0.22 0.65 0.28 -0.55 8.40 8.57 1ywhA1 ALA 225 HA -0.13 0.29 1.12 -0.75 4.34 4.87 1ywhA1 ALA 225 HB3 -0.44 -0.01 -0.05 -0.04 1.41 0.87 1ywhA1 THR 226 H -0.06 0.53 0.26 -0.55 8.28 8.46 1ywhA1 THR 226 HA -0.03 0.32 1.08 -0.75 4.39 5.01 1ywhA1 THR 226 HB -0.03 0.03 0.20 -0.04 4.32 4.48 1ywhA1 THR 226 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 1ywhA1 GLY 227 H 0.07 0.59 0.33 -0.55 8.43 8.88 1ywhA1 GLY 227 HA2 0.09 0.29 0.31 -0.51 4.01 4.20 1ywhA1 GLY 227 HA3 0.05 -0.04 0.27 -0.51 4.01 3.79 1ywhA1 THR 228 H 0.00 -0.07 0.13 -0.55 8.28 7.79 1ywhA1 THR 228 HA 0.10 0.18 0.81 -0.75 4.39 4.73 1ywhA1 THR 228 HB 0.01 -0.09 -0.10 -0.04 4.32 4.10 1ywhA1 THR 228 HG23 0.21 0.07 -0.22 -0.04 1.22 1.25 1ywhA1 HIS 229 H 0.10 0.03 -0.10 -0.55 8.41 7.90 1ywhA1 HIS 229 HA -0.12 0.32 0.80 -0.75 4.63 4.88 1ywhA1 HIS 229 HB2 -0.18 -0.04 -0.26 -0.04 3.26 2.74 1ywhA1 HIS 229 HB3 -0.11 -0.06 0.10 -0.04 3.20 3.09 1ywhA1 HIS 229 HD2 -0.15 0.06 -0.37 -0.04 6.97 6.47 1ywhA1 HIS 229 HE1 -0.48 -0.04 -0.05 -0.04 7.75 7.14 1ywhA1 GLU 230 H -0.04 0.19 -0.10 -0.55 8.60 8.11 1ywhA1 GLU 230 HA 0.02 -0.20 0.23 -0.75 4.29 3.59 1ywhA1 GLU 230 HB2 -0.03 0.03 0.08 -0.04 2.09 2.12 1ywhA1 GLU 230 HB3 -0.01 0.31 -0.06 -0.04 1.99 2.19 1ywhA1 GLU 230 HG2 -0.00 -0.70 -0.08 -0.04 2.34 1.51 1ywhA1 GLU 230 HG3 -0.04 -0.03 -0.06 -0.04 2.34 2.18 1ywhA1 PRO 231 HA 0.00 0.11 0.22 -0.51 4.44 4.26 1ywhA1 PRO 231 HB2 0.01 -0.09 0.23 -0.04 2.28 2.39 1ywhA1 PRO 231 HB3 -0.01 0.05 0.12 -0.04 2.02 2.15 1ywhA1 PRO 231 HG2 -0.01 0.21 -0.01 -0.04 2.03 2.17 1ywhA1 PRO 231 HG3 -0.05 0.01 0.04 -0.04 2.03 1.99 1ywhA1 PRO 231 HD2 0.09 0.16 -0.36 -0.04 3.68 3.53 1ywhA1 PRO 231 HD3 0.00 0.07 0.22 -0.04 3.65 3.90 1ywhA1 LYS 232 H 0.01 0.21 -0.03 -0.55 8.42 8.06 1ywhA1 LYS 232 HA 0.01 0.14 0.66 -0.75 4.32 4.37 1ywhA1 LYS 232 HB2 0.00 0.03 -0.10 -0.04 1.87 1.76 1ywhA1 LYS 232 HB3 0.01 0.02 0.14 -0.04 1.79 1.92 1ywhA1 LYS 232 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1ywhA1 LYS 232 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1ywhA1 LYS 232 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 1ywhA1 LYS 232 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1ywhA1 LYS 232 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1ywhA1 LYS 232 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1ywhA1 ASN 233 H 0.01 0.09 -0.12 -0.55 8.53 7.97 1ywhA1 ASN 233 HA 0.03 -0.17 0.18 -0.75 4.76 4.05 1ywhA1 ASN 233 HB2 0.03 0.00 -0.11 -0.04 2.88 2.77 1ywhA1 ASN 233 HB3 0.05 0.11 0.17 -0.04 2.79 3.08 1ywhA1 ASN 233 HD21 0.24 -0.00 -0.05 -0.04 7.03 7.18 1ywhA1 ASN 233 HD22 0.10 0.05 -0.02 -0.04 7.74 7.82 1ywhA1 GLN 234 H 0.06 -0.05 -0.25 -0.55 8.47 7.68 1ywhA1 GLN 234 HA 0.05 0.19 0.55 -0.75 4.36 4.39 1ywhA1 GLN 234 HB2 0.05 0.07 0.10 -0.04 2.15 2.33 1ywhA1 GLN 234 HB3 0.11 -0.25 0.22 -0.04 2.02 2.06 1ywhA1 GLN 234 HG2 0.09 0.07 0.11 -0.04 2.40 2.62 1ywhA1 GLN 234 HG3 0.06 0.05 0.06 -0.04 2.39 2.52 1ywhA1 GLN 234 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 1ywhA1 GLN 234 HE22 0.02 0.02 -0.04 -0.04 7.69 7.66 1ywhA1 SER 235 H 0.15 0.17 0.08 -0.55 8.46 8.31 1ywhA1 SER 235 HA 0.11 0.16 0.55 -0.75 4.49 4.55 1ywhA1 SER 235 HB2 0.06 0.27 0.13 -0.04 3.95 4.37 1ywhA1 SER 235 HB3 0.07 -0.11 -0.09 -0.04 3.93 3.76 1ywhA1 TYR 236 H 0.15 0.53 0.32 -0.55 8.29 8.74 1ywhA1 TYR 236 HA 0.06 0.17 0.93 -0.75 4.56 4.96 1ywhA1 TYR 236 HB2 0.16 -0.18 -0.47 -0.04 3.06 2.53 1ywhA1 TYR 236 HB3 0.10 -0.03 -0.31 -0.04 2.98 2.71 1ywhA1 TYR 236 HD2 0.08 -0.01 -0.20 -0.04 7.15 6.98 1ywhA1 TYR 236 HE2 0.09 -0.03 -0.08 -0.04 6.85 6.80 1ywhA1 MET 237 H -0.63 0.83 0.42 -0.55 8.47 8.54 1ywhA1 MET 237 HA -0.13 0.32 1.04 -0.75 4.52 5.00 1ywhA1 MET 237 HB2 -0.17 -0.07 -0.08 -0.04 2.15 1.79 1ywhA1 MET 237 HB3 -0.16 -0.00 -0.21 -0.04 2.03 1.62 1ywhA1 MET 237 HG2 -0.09 0.06 -0.03 -0.04 2.63 2.53 1ywhA1 MET 237 HG3 -0.07 -0.03 -0.10 -0.04 2.56 2.32 1ywhA1 MET 237 HE3 -0.06 0.01 -0.17 -0.04 2.10 1.85 1ywhA1 VAL 238 H -0.19 0.61 0.33 -0.55 8.24 8.45 1ywhA1 VAL 238 HA -0.14 0.19 0.86 -0.75 4.13 4.28 1ywhA1 VAL 238 HB -0.15 -0.05 -0.13 -0.04 2.12 1.76 1ywhA1 VAL 238 HG13 -0.77 -0.01 -0.14 -0.04 0.97 0.01 1ywhA1 VAL 238 HG23 0.02 0.01 0.10 -0.04 0.95 1.04 1ywhA1 ARG 239 H 0.01 0.74 0.38 -0.55 8.46 9.04 1ywhA1 ARG 239 HA 0.04 0.42 1.07 -0.75 4.34 5.11 1ywhA1 ARG 239 HB2 0.00 -0.20 -0.03 -0.04 1.90 1.63 1ywhA1 ARG 239 HB3 0.06 0.14 0.00 -0.04 1.80 1.96 1ywhA1 ARG 239 HG2 -0.01 0.07 0.02 -0.04 1.67 1.72 1ywhA1 ARG 239 HG3 -0.04 -0.07 -0.40 -0.04 1.67 1.11 1ywhA1 ARG 239 HD2 0.02 -0.03 -0.23 -0.04 3.22 2.93 1ywhA1 ARG 239 HD3 0.04 -0.09 -0.12 -0.04 3.22 3.01 1ywhA1 GLY 240 H 0.15 0.46 0.42 -0.55 8.43 8.92 1ywhA1 GLY 240 HA2 -0.05 -0.01 0.46 -0.51 4.01 3.90 1ywhA1 GLY 240 HA3 -0.04 0.14 0.74 -0.51 4.01 4.34 1ywhA1 CYS 241 H -0.45 0.33 0.35 -0.55 8.50 8.18 1ywhA1 CYS 241 HA -0.03 0.23 0.77 -0.75 4.58 4.81 1ywhA1 CYS 241 HB2 -0.52 -0.09 0.15 -0.04 2.97 2.48 1ywhA1 CYS 241 HB3 -0.02 0.27 0.17 -0.04 2.97 3.36 1ywhA1 ALA 242 H 0.08 0.45 0.13 -0.55 8.40 8.51 1ywhA1 ALA 242 HA 0.22 0.26 0.80 -0.75 4.34 4.86 1ywhA1 ALA 242 HB3 0.24 0.01 -0.19 -0.04 1.41 1.43 1ywhA1 THR 243 H 0.11 0.42 0.31 -0.55 8.28 8.58 1ywhA1 THR 243 HA 0.06 0.20 0.94 -0.75 4.39 4.83 1ywhA1 THR 243 HB 0.02 -0.04 0.20 -0.04 4.32 4.46 1ywhA1 THR 243 HG23 0.04 0.14 -0.07 -0.04 1.22 1.29 1ywhA1 ALA 244 H 0.03 0.25 0.14 -0.55 8.40 8.28 1ywhA1 ALA 244 HA 0.02 0.08 0.30 -0.75 4.34 3.99 1ywhA1 ALA 244 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1ywhA1 SER 245 H 0.02 0.09 -0.31 -0.55 8.46 7.72 1ywhA1 SER 245 HA -0.02 0.08 0.43 -0.75 4.49 4.22 1ywhA1 SER 245 HB2 0.12 0.05 -0.04 -0.04 3.95 4.03 1ywhA1 SER 245 HB3 0.07 0.10 0.06 -0.04 3.93 4.11 1ywhA1 MET 246 H 0.02 0.54 -0.23 -0.55 8.47 8.26 1ywhA1 MET 246 HA -0.04 -0.01 0.10 -0.75 4.52 3.81 1ywhA1 MET 246 HB2 0.12 0.11 -0.08 -0.04 2.15 2.25 1ywhA1 MET 246 HB3 0.14 0.01 -0.08 -0.04 2.03 2.05 1ywhA1 MET 246 HG2 0.06 -0.13 0.13 -0.04 2.63 2.66 1ywhA1 MET 246 HG3 0.21 0.11 -0.15 -0.04 2.56 2.69 1ywhA1 MET 246 HE3 -0.25 0.03 -0.20 -0.04 2.10 1.64 1ywhA1 CYS 247 H -0.02 0.30 -0.78 -0.55 8.50 7.45 1ywhA1 CYS 247 HA -0.01 0.14 0.70 -0.75 4.58 4.65 1ywhA1 CYS 247 HB2 -0.02 0.12 -0.05 -0.04 2.97 2.99 1ywhA1 CYS 247 HB3 -0.02 0.02 -0.06 -0.04 2.97 2.87 1ywhA1 GLN 248 H -0.14 0.49 -0.00 -0.55 8.47 8.27 1ywhA1 GLN 248 HA -0.18 0.18 0.69 -0.75 4.36 4.29 1ywhA1 GLN 248 HB2 -0.37 -0.02 0.10 -0.04 2.15 1.82 1ywhA1 GLN 248 HB3 -0.57 -0.02 0.02 -0.04 2.02 1.41 1ywhA1 GLN 248 HG2 -0.13 -0.01 -0.02 -0.04 2.40 2.19 1ywhA1 GLN 248 HG3 -0.11 0.00 -0.20 -0.04 2.39 2.04 1ywhA1 GLN 248 HE21 -0.02 -0.08 -0.10 -0.04 6.97 6.73 1ywhA1 GLN 248 HE22 -0.04 0.01 -0.08 -0.04 7.69 7.53 1ywhA1 HIS 249 H -0.14 0.34 -0.07 -0.55 8.41 8.00 1ywhA1 HIS 249 HA -0.03 0.21 0.96 -0.75 4.63 5.02 1ywhA1 HIS 249 HB2 -0.32 -0.06 0.03 -0.04 3.26 2.87 1ywhA1 HIS 249 HB3 -0.02 -0.05 -0.01 -0.04 3.20 3.08 1ywhA1 HIS 249 HD2 0.03 0.03 -0.08 -0.04 6.97 6.90 1ywhA1 HIS 249 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.61 1ywhA1 ALA 250 H 0.05 0.25 0.04 -0.55 8.40 8.19 1ywhA1 ALA 250 HA -0.02 0.10 0.32 -0.75 4.34 3.98 1ywhA1 ALA 250 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 1ywhA1 HIS 251 H 0.12 0.09 -0.30 -0.55 8.41 7.77 1ywhA1 HIS 251 HA -0.04 0.13 0.35 -0.75 4.63 4.31 1ywhA1 HIS 251 HB2 -0.06 0.05 -0.02 -0.04 3.26 3.20 1ywhA1 HIS 251 HB3 -0.04 -0.01 0.01 -0.04 3.20 3.12 1ywhA1 HIS 251 HD2 -0.10 0.01 -0.30 -0.04 6.97 6.54 1ywhA1 HIS 251 HE1 -0.39 0.26 -0.07 -0.04 7.75 7.51 1ywhA1 LEU 252 H -0.57 0.18 -0.33 -0.55 8.37 7.10 1ywhA1 LEU 252 HA -0.30 0.11 0.52 -0.75 4.35 3.93 1ywhA1 LEU 252 HB2 -0.25 0.16 0.02 -0.04 1.64 1.52 1ywhA1 LEU 252 HB3 -0.21 -0.04 -0.14 -0.04 1.64 1.21 1ywhA1 LEU 252 HG -0.17 -0.10 -0.18 -0.04 1.64 1.15 1ywhA1 LEU 252 HD13 -0.21 0.01 -0.17 -0.04 0.93 0.52 1ywhA1 LEU 252 HD23 -0.56 0.00 -0.13 -0.04 0.89 0.16 1ywhA1 GLY 253 H -0.14 0.41 -0.13 -0.55 8.43 8.02 1ywhA1 GLY 253 HA2 -0.06 0.02 0.36 -0.51 4.01 3.81 1ywhA1 GLY 253 HA3 -0.01 0.02 0.24 -0.51 4.01 3.76 1ywhA1 ASP 254 H -0.14 0.16 -0.91 -0.55 8.40 6.96 1ywhA1 ASP 254 HA -0.07 0.10 0.47 -0.75 4.63 4.37 1ywhA1 ASP 254 HB2 -0.06 0.26 0.03 -0.04 2.71 2.89 1ywhA1 ASP 254 HB3 -0.06 -0.06 -0.03 -0.04 2.70 2.51 1ywhA1 ALA 255 H -0.40 0.40 -0.37 -0.55 8.40 7.48 1ywhA1 ALA 255 HA -0.35 0.04 0.44 -0.75 4.34 3.72 1ywhA1 ALA 255 HB3 -0.91 -0.02 0.01 -0.04 1.41 0.45 1ywhA1 PHE 256 H -0.73 0.15 -0.31 -0.55 8.34 6.90 1ywhA1 PHE 256 HA -0.08 -0.00 0.49 -0.75 4.62 4.27 1ywhA1 PHE 256 HB2 -0.11 0.14 -0.08 -0.04 3.15 3.06 1ywhA1 PHE 256 HB3 -0.06 -0.05 -0.16 -0.04 3.06 2.74 1ywhA1 PHE 256 HD2 -0.15 0.06 -0.08 -0.04 7.28 7.07 1ywhA1 PHE 256 HE2 -0.82 0.01 -0.16 -0.04 7.38 6.37 1ywhA1 PHE 256 HZ -0.50 -0.01 -0.17 -0.04 7.32 6.59 1ywhA1 SER 257 H 0.12 0.08 -0.02 -0.55 8.46 8.10 1ywhA1 SER 257 HA -0.06 0.22 0.70 -0.75 4.49 4.59 1ywhA1 SER 257 HB2 -0.03 -0.05 0.12 -0.04 3.95 3.95 1ywhA1 SER 257 HB3 -0.24 -0.03 0.06 -0.04 3.93 3.67 1ywhA1 MET 258 H -0.06 0.49 -0.04 -0.55 8.47 8.31 1ywhA1 MET 258 HA -0.18 0.33 0.73 -0.75 4.52 4.65 1ywhA1 MET 258 HB2 0.02 0.07 -0.30 -0.04 2.15 1.90 1ywhA1 MET 258 HB3 -0.00 -0.15 -0.25 -0.04 2.03 1.58 1ywhA1 MET 258 HG2 0.04 -0.00 -0.31 -0.04 2.63 2.32 1ywhA1 MET 258 HG3 0.03 0.04 -0.64 -0.04 2.56 1.96 1ywhA1 MET 258 HE3 -0.11 0.01 -0.31 -0.04 2.10 1.65 1ywhA1 ASN 259 H -0.14 0.17 0.21 -0.55 8.53 8.22 1ywhA1 ASN 259 HA -0.14 0.24 0.29 -0.75 4.76 4.40 1ywhA1 ASN 259 HB2 -0.23 -0.09 0.00 -0.04 2.88 2.52 1ywhA1 ASN 259 HB3 -0.39 0.03 -0.07 -0.04 2.79 2.32 1ywhA1 ASN 259 HD21 -0.08 0.04 -0.04 -0.04 7.03 6.91 1ywhA1 ASN 259 HD22 -0.13 -0.03 -0.04 -0.04 7.74 7.50 1ywhA1 HIS 260 H -0.15 -0.07 -0.03 -0.55 8.41 7.62 1ywhA1 HIS 260 HA -0.03 0.15 0.16 -0.75 4.63 4.16 1ywhA1 HIS 260 HB2 -0.01 0.04 0.05 -0.04 3.26 3.29 1ywhA1 HIS 260 HB3 -0.02 0.08 0.19 -0.04 3.20 3.41 1ywhA1 HIS 260 HD2 0.00 -0.04 -0.00 -0.04 6.97 6.89 1ywhA1 HIS 260 HE1 0.00 0.01 -0.07 -0.04 7.75 7.66 1ywhA1 ILE 261 H 0.03 0.18 -0.05 -0.55 8.25 7.86 1ywhA1 ILE 261 HA 0.03 0.30 0.56 -0.75 4.18 4.31 1ywhA1 ILE 261 HB 0.02 0.05 -0.11 -0.04 1.89 1.80 1ywhA1 ILE 261 HG12 -0.00 -0.09 -0.24 -0.04 1.49 1.13 1ywhA1 ILE 261 HG13 -0.01 0.11 -0.19 -0.04 1.21 1.08 1ywhA1 ILE 261 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 1ywhA1 ILE 261 HD13 0.07 0.01 -0.15 -0.04 0.88 0.78 1ywhA1 ASP 262 H -0.00 0.92 0.34 -0.55 8.40 9.11 1ywhA1 ASP 262 HA -0.01 0.15 0.81 -0.75 4.63 4.82 1ywhA1 ASP 262 HB2 -0.01 0.06 0.01 -0.04 2.71 2.73 1ywhA1 ASP 262 HB3 -0.01 -0.05 0.23 -0.04 2.70 2.82 1ywhA1 VAL 263 H -0.01 0.20 -0.02 -0.55 8.24 7.86 1ywhA1 VAL 263 HA -0.05 0.07 0.78 -0.75 4.13 4.18 1ywhA1 VAL 263 HB 0.02 0.03 -0.05 -0.04 2.12 2.07 1ywhA1 VAL 263 HG13 0.05 -0.01 -0.05 -0.04 0.97 0.93 1ywhA1 VAL 263 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1ywhA1 SER 264 H -0.04 0.44 0.27 -0.55 8.46 8.59 1ywhA1 SER 264 HA -0.01 0.11 0.94 -0.75 4.49 4.78 1ywhA1 SER 264 HB2 -0.03 -0.03 -0.16 -0.04 3.95 3.69 1ywhA1 SER 264 HB3 -0.02 0.02 0.15 -0.04 3.93 4.03 1ywhA1 CYS 265 H -0.00 0.14 0.17 -0.55 8.50 8.26 1ywhA1 CYS 265 HA 0.03 0.47 1.09 -0.75 4.58 5.41 1ywhA1 CYS 265 HB2 0.01 -0.02 0.01 -0.04 2.97 2.93 1ywhA1 CYS 265 HB3 0.03 -0.09 0.08 -0.04 2.97 2.94 1ywhA1 CYS 266 H 0.03 0.25 0.27 -0.55 8.50 8.50 1ywhA1 CYS 266 HA 0.01 0.06 0.66 -0.75 4.58 4.56 1ywhA1 CYS 266 HB2 0.01 0.05 0.06 -0.04 2.97 3.06 1ywhA1 CYS 266 HB3 0.02 0.06 -0.35 -0.04 2.97 2.66 1ywhA1 THR 267 H 0.01 0.10 0.18 -0.55 8.28 8.03 1ywhA1 THR 267 HA 0.02 0.13 0.45 -0.75 4.39 4.23 1ywhA1 THR 267 HB 0.01 -0.01 0.08 -0.04 4.32 4.36 1ywhA1 THR 267 HG23 0.01 -0.02 0.15 -0.04 1.22 1.32 1ywhA1 LYS 268 H 0.02 0.01 0.12 -0.55 8.42 8.01 1ywhA1 LYS 268 HA 0.01 0.15 0.53 -0.75 4.32 4.26 1ywhA1 LYS 268 HB2 0.01 -0.06 0.12 -0.04 1.87 1.90 1ywhA1 LYS 268 HB3 0.02 0.08 0.02 -0.04 1.79 1.86 1ywhA1 LYS 268 HG2 0.01 -0.06 0.12 -0.04 1.46 1.49 1ywhA1 LYS 268 HG3 0.01 0.01 0.08 -0.04 1.46 1.52 1ywhA1 LYS 268 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1ywhA1 LYS 268 HD3 0.02 0.04 0.00 -0.04 1.68 1.69 1ywhA1 LYS 268 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1ywhA1 LYS 268 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1ywhA1 SER 269 H 0.01 0.08 0.19 -0.55 8.46 8.19 1ywhA1 SER 269 HA 0.01 0.08 0.29 -0.75 4.49 4.11 1ywhA1 SER 269 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 1ywhA1 SER 269 HB3 -0.02 0.02 0.21 -0.04 3.93 4.09 1ywhA1 GLY 270 H -0.02 0.69 0.38 -0.55 8.43 8.93 1ywhA1 GLY 270 HA2 -0.06 -0.09 0.31 -0.51 4.01 3.66 1ywhA1 GLY 270 HA3 0.06 0.05 0.26 -0.51 4.01 3.88 1ywhA1 CYS 271 H 0.08 0.19 -0.35 -0.55 8.50 7.87 1ywhA1 CYS 271 HA 0.08 0.14 0.23 -0.75 4.58 4.28 1ywhA1 CYS 271 HB2 0.03 -0.04 0.09 -0.04 2.97 3.01 1ywhA1 CYS 271 HB3 0.04 0.15 -0.06 -0.04 2.97 3.06 1ywhA1 ASN 272 H 0.30 0.04 -0.69 -0.55 8.53 7.64 1ywhA1 ASN 272 HA 0.04 0.21 0.60 -0.75 4.76 4.85 1ywhA1 ASN 272 HB2 0.31 -0.14 0.08 -0.04 2.88 3.09 1ywhA1 ASN 272 HB3 0.07 0.09 0.02 -0.04 2.79 2.93 1ywhA1 ASN 272 HD21 0.09 0.04 0.04 -0.04 7.03 7.16 1ywhA1 ASN 272 HD22 0.20 -0.03 0.10 -0.04 7.74 7.98 1ywhA1 HIS 273 H -0.27 0.02 -0.01 -0.55 8.41 7.61 1ywhA1 HIS 273 HA -0.13 0.01 -0.01 -0.75 4.63 3.74 1ywhA1 HIS 273 HB2 -0.33 -0.03 0.05 -0.04 3.26 2.91 1ywhA1 HIS 273 HB3 -0.36 0.02 0.12 -0.04 3.20 2.95 1ywhA1 HIS 273 HD2 -0.12 0.01 -0.06 -0.04 6.97 6.75 1ywhA1 HIS 273 HE1 -0.08 0.09 -0.08 -0.04 7.75 7.63 1ywhA1 PRO 274 HA -0.34 0.05 0.24 -0.51 4.44 3.89 1ywhA1 PRO 274 HB2 -0.05 0.02 0.23 -0.04 2.28 2.43 1ywhA1 PRO 274 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.03 1ywhA1 PRO 274 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 1ywhA1 PRO 274 HG3 0.13 -0.01 0.06 -0.04 2.03 2.17 1ywhA1 PRO 274 HD2 -0.07 0.18 -0.09 -0.04 3.68 3.66 1ywhA1 PRO 274 HD3 -0.07 -0.03 0.13 -0.04 3.65 3.63 1ywhA1 ASP 275 H -0.22 0.85 0.46 -0.55 8.40 8.93 1ywhA1 ASP 275 HA -0.08 0.02 0.66 -0.75 4.63 4.48 1ywhA1 ASP 275 HB2 -0.07 0.37 -0.21 -0.04 2.71 2.75 1ywhA1 ASP 275 HB3 -0.05 -0.13 -0.07 -0.04 2.70 2.41 1ywhA1 LEU 276 H -0.05 0.06 0.01 -0.55 8.37 7.84 1ywhA1 LEU 276 HA -0.04 -0.08 0.33 -0.75 4.35 3.80 1ywhA1 LEU 276 HB2 -0.08 0.52 0.71 -0.04 1.64 2.74 1ywhA1 LEU 276 HB3 -0.05 -0.08 -0.06 -0.04 1.64 1.41 1ywhA1 LEU 276 HG -0.05 0.01 -0.12 -0.04 1.64 1.44 1ywhA1 LEU 276 HD13 -0.07 0.03 -0.02 -0.04 0.93 0.83 1ywhA1 LEU 276 HD23 -0.04 -0.05 -0.01 -0.04 0.89 0.75 1ywhA1 ASP 277 H -0.03 0.10 0.13 -0.55 8.40 8.05 1ywhA1 ASP 277 HA -0.03 0.18 0.63 -0.75 4.63 4.65 1ywhA1 ASP 277 HB2 -0.02 -0.04 0.13 -0.04 2.71 2.73 1ywhA1 ASP 277 HB3 -0.02 0.01 0.01 -0.04 2.70 2.66 1ywhA1 VAL 278 H -0.03 -0.06 -0.09 -0.55 8.24 7.51 1ywhA1 VAL 278 HA -0.02 0.17 0.57 -0.75 4.13 4.09 1ywhA1 VAL 278 HB -0.03 -0.14 0.16 -0.04 2.12 2.07 1ywhA1 VAL 278 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 1ywhA1 VAL 278 HG23 -0.02 0.00 0.01 -0.04 0.95 0.90 1ywhA1 GLN 279 H -0.03 0.09 -0.04 -0.55 8.47 7.95 1ywhA1 GLN 279 HA -0.03 0.03 0.14 -0.75 4.36 3.75 1ywhA1 GLN 279 HB2 -0.04 -0.03 -0.22 -0.04 2.15 1.82 1ywhA1 GLN 279 HB3 -0.03 0.16 -0.08 -0.04 2.02 2.03 1ywhA1 GLN 279 HG2 -0.03 -0.04 0.01 -0.04 2.40 2.29 1ywhA1 GLN 279 HG3 -0.05 0.06 -0.03 -0.04 2.39 2.33 1ywhA1 GLN 279 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.85 1ywhA1 GLN 279 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61