============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 3 0.900 1.732 17.256 -21.905 -99.200 -91.000 PHE 5 1.000 3.601 12.818 -17.295 -99.200 -91.000 TRP 13 1.040 -9.021 -6.296 -21.748 -99.200 -91.000 TRP6 13 1.020 -8.346 -8.524 -21.353 -99.200 -91.000 TYR 32 0.840 3.767 0.391 -27.879 -99.200 -91.000 PHE 42 1.000 6.852 -18.706 -17.279 -99.200 -91.000 PHE 62 1.000 -5.310 -5.707 -18.210 -99.200 -91.000 PHE 79 1.000 -13.436 -20.362 -15.084 -99.200 -91.000 TYR 89 0.840 2.783 -20.951 -17.728 -99.200 -91.000 TRP 102 1.040 -2.750 -7.369 -4.515 -99.200 -91.000 TRP6 102 1.020 -3.048 -5.955 -6.390 -99.200 -91.000 HIS 109 0.900 -11.099 -14.502 -1.918 -99.200 -91.000 HIS 126 0.900 -16.531 -6.785 -16.231 -99.200 -91.000 PHE 150 1.000 11.260 14.796 -3.504 -99.200 -91.000 TYR 170 0.840 -1.159 9.456 -14.421 -99.200 -91.000 PHE 177 1.000 12.029 12.317 -9.410 -99.200 -91.000 TYR 178 0.840 7.095 11.700 -15.524 -99.200 -91.000 HIS 188 0.900 20.309 17.803 -12.115 -99.200 -91.000 TYR 190 0.840 22.875 14.578 -10.277 -99.200 -91.000 TRP 206 1.040 12.968 6.388 -24.066 -99.200 -91.000 TRP6 206 1.020 10.760 5.675 -23.598 -99.200 -91.000 HIS 225 0.900 33.302 12.115 -6.765 -99.200 -91.000 TYR 255 0.840 21.757 -3.687 2.570 -99.200 -91.000 PHE 264 1.000 28.044 10.930 1.300 -99.200 -91.000 PHE 268 1.000 16.835 4.477 0.311 -99.200 -91.000 PHE 269 1.000 11.918 10.903 2.181 -99.200 -91.000 PHE 277 1.000 3.262 -1.064 1.961 -99.200 -91.000 PHE 313 1.000 25.219 -13.062 -5.005 -99.200 -91.000 PHE 317 1.000 14.089 -7.979 -7.632 -99.200 -91.000 HIS 322 0.900 12.507 -1.397 10.623 -99.200 -91.000 TYR 339 0.840 8.839 2.675 8.292 -99.200 -91.000 PHE 347 1.000 -2.110 -3.117 3.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yvkB1 MET 1 HA -0.05 -0.07 0.19 -0.75 4.52 3.84 2yvkB1 MET 1 HB2 -0.04 -0.01 0.07 -0.04 2.15 2.13 2yvkB1 MET 1 HB3 -0.06 0.08 0.02 -0.04 2.03 2.03 2yvkB1 MET 1 HG2 -0.10 0.07 0.02 -0.04 2.63 2.58 2yvkB1 MET 1 HG3 -0.05 -0.09 0.11 -0.04 2.56 2.50 2yvkB1 MET 1 HE3 0.03 -0.01 0.02 -0.04 2.10 2.10 2yvkB1 THR 2 H -0.17 0.26 0.12 -0.55 8.28 7.93 2yvkB1 THR 2 HA 0.03 0.38 0.62 -0.75 4.39 4.67 2yvkB1 THR 2 HB 0.06 0.11 0.13 -0.04 4.32 4.57 2yvkB1 THR 2 HG23 -0.04 0.02 -0.05 -0.04 1.22 1.10 2yvkB1 HIS 3 H -0.09 0.08 -0.58 -0.55 8.41 7.28 2yvkB1 HIS 3 HA -0.20 0.24 0.87 -0.75 4.63 4.78 2yvkB1 HIS 3 HB2 -0.10 0.02 -0.06 -0.04 3.26 3.08 2yvkB1 HIS 3 HB3 -0.22 -0.02 0.06 -0.04 3.20 2.98 2yvkB1 HIS 3 HD2 -0.03 -0.01 -0.04 -0.04 6.97 6.85 2yvkB1 HIS 3 HE1 0.07 0.05 -0.05 -0.04 7.75 7.78 2yvkB1 SER 4 H -0.03 0.45 -0.26 -0.55 8.46 8.07 2yvkB1 SER 4 HA -0.09 0.05 0.29 -0.75 4.49 3.98 2yvkB1 SER 4 HB2 -0.05 0.06 0.01 -0.04 3.95 3.93 2yvkB1 SER 4 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.85 2yvkB1 PHE 5 H -0.04 0.18 -0.53 -0.55 8.34 7.40 2yvkB1 PHE 5 HA -0.16 0.03 0.40 -0.75 4.62 4.14 2yvkB1 PHE 5 HB2 -0.71 -0.13 0.05 -0.04 3.15 2.31 2yvkB1 PHE 5 HB3 -0.54 0.05 0.00 -0.04 3.06 2.53 2yvkB1 PHE 5 HD2 -0.21 -0.06 -0.21 -0.04 7.28 6.76 2yvkB1 PHE 5 HE2 0.13 0.15 0.04 -0.04 7.38 7.66 2yvkB1 PHE 5 HZ 0.08 0.03 -0.02 -0.04 7.32 7.37 2yvkB1 ALA 6 H -1.02 0.57 -0.26 -0.55 8.40 7.13 2yvkB1 ALA 6 HA -0.78 0.01 0.60 -0.75 4.34 3.41 2yvkB1 ALA 6 HB3 -0.47 0.02 0.08 -0.04 1.41 1.00 2yvkB1 VAL 7 H -0.27 0.38 -0.49 -0.55 8.24 7.31 2yvkB1 VAL 7 HA -0.16 0.17 0.89 -0.75 4.13 4.28 2yvkB1 VAL 7 HB -0.09 0.07 0.01 -0.04 2.12 2.06 2yvkB1 VAL 7 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.82 2yvkB1 VAL 7 HG23 -0.12 -0.01 -0.19 -0.04 0.95 0.59 2yvkB1 PRO 8 HA -0.01 0.29 0.67 -0.51 4.44 4.88 2yvkB1 PRO 8 HB2 0.04 0.03 0.02 -0.04 2.28 2.34 2yvkB1 PRO 8 HB3 0.01 -0.01 0.11 -0.04 2.02 2.10 2yvkB1 PRO 8 HG2 -0.01 0.02 0.13 -0.04 2.03 2.12 2yvkB1 PRO 8 HG3 0.00 -0.01 0.09 -0.04 2.03 2.07 2yvkB1 PRO 8 HD2 -0.06 0.07 0.21 -0.04 3.68 3.86 2yvkB1 PRO 8 HD3 -0.07 0.12 0.14 -0.04 3.65 3.80 2yvkB1 ARG 9 H 0.07 0.10 0.35 -0.55 8.46 8.43 2yvkB1 ARG 9 HA 0.15 0.20 0.87 -0.75 4.34 4.81 2yvkB1 ARG 9 HB2 0.16 -0.03 0.06 -0.04 1.90 2.05 2yvkB1 ARG 9 HB3 0.26 -0.06 -0.04 -0.04 1.80 1.92 2yvkB1 ARG 9 HG2 0.17 -0.01 -0.10 -0.04 1.67 1.70 2yvkB1 ARG 9 HG3 0.07 0.20 -0.38 -0.04 1.67 1.53 2yvkB1 ARG 9 HD2 0.30 -0.06 -0.08 -0.04 3.22 3.33 2yvkB1 ARG 9 HD3 0.14 -0.02 -0.07 -0.04 3.22 3.23 2yvkB1 SER 10 H 0.12 0.15 0.27 -0.55 8.46 8.45 2yvkB1 SER 10 HA 0.12 0.02 0.56 -0.75 4.49 4.43 2yvkB1 SER 10 HB2 0.10 -0.01 0.10 -0.04 3.95 4.10 2yvkB1 SER 10 HB3 0.11 -0.05 0.31 -0.04 3.93 4.26 2yvkB1 VAL 11 H 0.14 0.17 -0.03 -0.55 8.24 7.97 2yvkB1 VAL 11 HA 0.15 0.39 0.82 -0.75 4.13 4.73 2yvkB1 VAL 11 HB 0.18 0.08 -0.21 -0.04 2.12 2.13 2yvkB1 VAL 11 HG13 0.23 -0.03 -0.10 -0.04 0.97 1.03 2yvkB1 VAL 11 HG23 0.34 -0.03 -0.28 -0.04 0.95 0.94 2yvkB1 GLU 12 H 0.08 0.64 0.22 -0.55 8.60 9.00 2yvkB1 GLU 12 HA 0.06 0.10 0.92 -0.75 4.29 4.62 2yvkB1 GLU 12 HB2 -0.02 -0.02 0.01 -0.04 2.09 2.01 2yvkB1 GLU 12 HB3 -0.03 0.04 -0.07 -0.04 1.99 1.90 2yvkB1 GLU 12 HG2 0.03 0.03 -0.13 -0.04 2.34 2.23 2yvkB1 GLU 12 HG3 0.05 -0.09 -0.72 -0.04 2.34 1.54 2yvkB1 TRP 13 H -0.06 0.17 0.15 -0.55 7.97 7.68 2yvkB1 TRP 13 HA -0.51 0.09 0.72 -0.75 4.62 4.17 2yvkB1 TRP 13 HB2 -1.82 0.01 0.09 -0.04 3.23 1.48 2yvkB1 TRP 13 HB3 -0.41 0.03 0.19 -0.04 3.23 3.00 2yvkB1 TRP 13 HD1 -0.10 0.05 -0.09 -0.04 7.22 7.04 2yvkB1 TRP 13 HE1 -0.01 0.05 0.00 -0.04 10.20 10.21 2yvkB1 TRP 13 HE3 -0.58 -0.02 0.00 -0.04 7.59 6.95 2yvkB1 TRP 13 HZ2 0.04 0.06 0.03 -0.04 7.44 7.53 2yvkB1 TRP 13 HZ3 0.12 0.22 0.02 -0.04 7.13 7.45 2yvkB1 TRP 13 HH2 0.07 0.04 -0.15 -0.04 7.19 7.11 2yvkB1 LYS 14 H -0.84 0.61 0.38 -0.55 8.42 8.02 2yvkB1 LYS 14 HA -0.30 0.24 0.91 -0.75 4.32 4.42 2yvkB1 LYS 14 HB2 -0.30 0.13 -0.02 -0.04 1.87 1.64 2yvkB1 LYS 14 HB3 -0.30 -0.19 0.15 -0.04 1.79 1.41 2yvkB1 LYS 14 HG2 -0.15 -0.02 -0.02 -0.04 1.46 1.23 2yvkB1 LYS 14 HG3 -0.16 0.03 0.07 -0.04 1.46 1.36 2yvkB1 LYS 14 HD2 -0.14 0.08 -0.32 -0.04 1.69 1.27 2yvkB1 LYS 14 HD3 -0.14 -0.04 -0.17 -0.04 1.68 1.30 2yvkB1 LYS 14 HE2 -0.10 -0.02 -0.07 -0.04 2.99 2.76 2yvkB1 LYS 14 HE3 -0.09 0.01 -0.05 -0.04 2.99 2.81 2yvkB1 GLU 15 H -2.37 0.10 -0.04 -0.55 8.60 5.75 2yvkB1 GLU 15 HA -0.58 0.03 0.37 -0.75 4.29 3.35 2yvkB1 GLU 15 HB2 -0.12 -0.02 -0.26 -0.04 2.09 1.65 2yvkB1 GLU 15 HB3 -0.19 0.14 0.32 -0.04 1.99 2.22 2yvkB1 GLU 15 HG2 0.02 0.00 -0.02 -0.04 2.34 2.30 2yvkB1 GLU 15 HG3 0.04 0.01 -0.04 -0.04 2.34 2.31 2yvkB1 THR 16 H -0.36 0.52 -0.20 -0.55 8.28 7.69 2yvkB1 THR 16 HA -0.19 0.22 0.91 -0.75 4.39 4.58 2yvkB1 THR 16 HB -0.10 -0.01 0.12 -0.04 4.32 4.30 2yvkB1 THR 16 HG23 -0.08 0.01 -0.02 -0.04 1.22 1.08 2yvkB1 ALA 17 H -0.47 0.02 -0.19 -0.55 8.40 7.21 2yvkB1 ALA 17 HA -0.17 0.30 0.69 -0.75 4.34 4.40 2yvkB1 ALA 17 HB3 -0.14 0.01 -0.13 -0.04 1.41 1.11 2yvkB1 ILE 18 H -0.08 0.57 0.17 -0.55 8.25 8.37 2yvkB1 ILE 18 HA -0.14 0.19 0.98 -0.75 4.18 4.46 2yvkB1 ILE 18 HB 0.07 -0.06 0.12 -0.04 1.89 1.98 2yvkB1 ILE 18 HG12 0.22 -0.02 -0.17 -0.04 1.49 1.48 2yvkB1 ILE 18 HG13 -0.02 -0.03 -0.39 -0.04 1.21 0.72 2yvkB1 ILE 18 HG23 0.18 0.00 -0.22 -0.04 0.93 0.86 2yvkB1 ILE 18 HD13 0.29 0.05 -0.37 -0.04 0.88 0.80 2yvkB1 THR 19 H -0.06 0.54 0.19 -0.55 8.28 8.40 2yvkB1 THR 19 HA 0.03 0.30 0.95 -0.75 4.39 4.92 2yvkB1 THR 19 HB -0.04 -0.03 0.09 -0.04 4.32 4.31 2yvkB1 THR 19 HG23 0.04 0.04 -0.20 -0.04 1.22 1.05 2yvkB1 ILE 20 H 0.11 0.32 0.29 -0.55 8.25 8.42 2yvkB1 ILE 20 HA 0.15 0.35 1.09 -0.75 4.18 5.02 2yvkB1 ILE 20 HB 0.08 0.19 0.06 -0.04 1.89 2.19 2yvkB1 ILE 20 HG12 0.07 -0.05 -0.01 -0.04 1.49 1.45 2yvkB1 ILE 20 HG13 0.06 -0.09 -0.04 -0.04 1.21 1.10 2yvkB1 ILE 20 HG23 0.11 -0.03 -0.21 -0.04 0.93 0.76 2yvkB1 ILE 20 HD13 0.04 -0.00 -0.16 -0.04 0.88 0.72 2yvkB1 LEU 21 H 0.14 0.42 0.32 -0.55 8.37 8.70 2yvkB1 LEU 21 HA -0.43 0.08 0.65 -0.75 4.35 3.89 2yvkB1 LEU 21 HB2 0.06 0.14 0.04 -0.04 1.64 1.83 2yvkB1 LEU 21 HB3 0.03 -0.06 0.12 -0.04 1.64 1.68 2yvkB1 LEU 21 HG -0.20 -0.02 -0.42 -0.04 1.64 0.95 2yvkB1 LEU 21 HD13 -0.56 0.05 -0.01 -0.04 0.93 0.37 2yvkB1 LEU 21 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 2yvkB1 ASN 22 H -0.26 0.71 0.36 -0.55 8.53 8.79 2yvkB1 ASN 22 HA -0.07 0.19 0.76 -0.75 4.76 4.89 2yvkB1 ASN 22 HB2 -0.09 0.02 0.02 -0.04 2.88 2.79 2yvkB1 ASN 22 HB3 -0.13 -0.06 0.22 -0.04 2.79 2.78 2yvkB1 ASN 22 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.92 2yvkB1 ASN 22 HD22 -0.04 0.01 -0.06 -0.04 7.74 7.60 2yvkB1 GLN 23 H -0.07 0.81 0.35 -0.55 8.47 9.01 2yvkB1 GLN 23 HA -0.18 0.06 0.45 -0.75 4.36 3.94 2yvkB1 GLN 23 HB2 -0.05 0.19 0.01 -0.04 2.15 2.26 2yvkB1 GLN 23 HB3 -0.07 -0.10 0.07 -0.04 2.02 1.88 2yvkB1 GLN 23 HG2 -0.07 -0.07 -0.05 -0.04 2.40 2.18 2yvkB1 GLN 23 HG3 -0.03 0.31 0.13 -0.04 2.39 2.76 2yvkB1 GLN 23 HE21 0.04 0.20 0.12 -0.04 6.97 7.28 2yvkB1 GLN 23 HE22 0.03 0.11 0.18 -0.04 7.69 7.97 2yvkB1 GLN 24 H -0.08 0.05 -0.20 -0.55 8.47 7.70 2yvkB1 GLN 24 HA -0.07 0.18 0.61 -0.75 4.36 4.32 2yvkB1 GLN 24 HB2 -0.05 -0.01 0.09 -0.04 2.15 2.14 2yvkB1 GLN 24 HB3 -0.04 0.10 -0.00 -0.04 2.02 2.03 2yvkB1 GLN 24 HG2 -0.05 -0.09 -0.00 -0.04 2.40 2.21 2yvkB1 GLN 24 HG3 -0.05 0.01 -0.17 -0.04 2.39 2.14 2yvkB1 GLN 24 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.85 2yvkB1 GLN 24 HE22 -0.03 -0.01 -0.07 -0.04 7.69 7.54 2yvkB1 LYS 25 H -0.13 0.25 -0.33 -0.55 8.42 7.65 2yvkB1 LYS 25 HA -0.09 0.18 0.80 -0.75 4.32 4.45 2yvkB1 LYS 25 HB2 -0.13 0.07 0.07 -0.04 1.87 1.84 2yvkB1 LYS 25 HB3 -0.11 -0.07 0.11 -0.04 1.79 1.69 2yvkB1 LYS 25 HG2 -0.06 0.05 -0.07 -0.04 1.46 1.34 2yvkB1 LYS 25 HG3 -0.07 -0.07 -0.10 -0.04 1.46 1.18 2yvkB1 LYS 25 HD2 -0.07 -0.03 -0.05 -0.04 1.69 1.50 2yvkB1 LYS 25 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 2yvkB1 LYS 25 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.89 2yvkB1 LYS 25 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.84 2yvkB1 LEU 26 H -0.22 0.19 -0.36 -0.55 8.37 7.43 2yvkB1 LEU 26 HA -0.38 0.14 0.48 -0.75 4.35 3.83 2yvkB1 LEU 26 HB2 -0.38 0.06 0.04 -0.04 1.64 1.32 2yvkB1 LEU 26 HB3 -0.78 0.09 0.08 -0.04 1.64 0.99 2yvkB1 LEU 26 HG -0.46 0.04 -0.01 -0.04 1.64 1.17 2yvkB1 LEU 26 HD13 -0.68 -0.04 -0.03 -0.04 0.93 0.14 2yvkB1 LEU 26 HD23 -1.20 0.02 -0.11 -0.04 0.89 -0.44 2yvkB1 PRO 27 HA -0.59 0.06 0.35 -0.51 4.44 3.75 2yvkB1 PRO 27 HB2 0.09 0.01 0.02 -0.04 2.28 2.35 2yvkB1 PRO 27 HB3 0.00 0.11 0.15 -0.04 2.02 2.24 2yvkB1 PRO 27 HG2 -0.02 -0.00 0.03 -0.04 2.03 2.00 2yvkB1 PRO 27 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 2yvkB1 PRO 27 HD2 -0.07 0.07 0.25 -0.04 3.68 3.90 2yvkB1 PRO 27 HD3 -0.06 0.03 0.30 -0.04 3.65 3.87 2yvkB1 ASP 28 H -0.09 0.15 -0.10 -0.55 8.40 7.81 2yvkB1 ASP 28 HA -0.01 -0.00 0.37 -0.75 4.63 4.23 2yvkB1 ASP 28 HB2 -0.06 0.09 0.13 -0.04 2.71 2.83 2yvkB1 ASP 28 HB3 -0.03 -0.03 0.01 -0.04 2.70 2.61 2yvkB1 GLU 29 H -0.10 0.56 0.16 -0.55 8.60 8.67 2yvkB1 GLU 29 HA -0.03 0.19 0.98 -0.75 4.29 4.68 2yvkB1 GLU 29 HB2 -0.07 -0.01 0.01 -0.04 2.09 1.98 2yvkB1 GLU 29 HB3 -0.04 -0.03 -0.02 -0.04 1.99 1.86 2yvkB1 GLU 29 HG2 -0.02 0.06 -0.13 -0.04 2.34 2.21 2yvkB1 GLU 29 HG3 -0.04 -0.07 -0.16 -0.04 2.34 2.04 2yvkB1 THR 30 H -0.02 0.19 0.07 -0.55 8.28 7.96 2yvkB1 THR 30 HA -0.22 0.18 0.82 -0.75 4.39 4.41 2yvkB1 THR 30 HB 0.06 -0.03 0.18 -0.04 4.32 4.49 2yvkB1 THR 30 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.03 2yvkB1 GLU 31 H -0.24 0.26 0.06 -0.55 8.60 8.14 2yvkB1 GLU 31 HA -0.06 0.19 0.93 -0.75 4.29 4.59 2yvkB1 GLU 31 HB2 -0.05 0.03 -0.05 -0.04 2.09 1.99 2yvkB1 GLU 31 HB3 -0.10 0.01 -0.02 -0.04 1.99 1.83 2yvkB1 GLU 31 HG2 -0.07 -0.07 -0.39 -0.04 2.34 1.78 2yvkB1 GLU 31 HG3 -0.01 0.06 -0.07 -0.04 2.34 2.28 2yvkB1 TYR 32 H 0.10 0.20 0.17 -0.55 8.29 8.21 2yvkB1 TYR 32 HA 0.00 0.27 1.05 -0.75 4.56 5.13 2yvkB1 TYR 32 HB2 0.00 -0.04 0.05 -0.04 3.06 3.03 2yvkB1 TYR 32 HB3 0.00 0.04 -0.08 -0.04 2.98 2.90 2yvkB1 TYR 32 HD2 0.02 -0.01 -0.28 -0.04 7.15 6.84 2yvkB1 TYR 32 HE2 0.04 0.15 -0.07 -0.04 6.85 6.93 2yvkB1 LEU 33 H 0.10 0.65 0.31 -0.55 8.37 8.89 2yvkB1 LEU 33 HA 0.04 0.19 0.91 -0.75 4.35 4.74 2yvkB1 LEU 33 HB2 0.04 0.02 0.01 -0.04 1.64 1.67 2yvkB1 LEU 33 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 2yvkB1 LEU 33 HG 0.01 -0.01 -0.07 -0.04 1.64 1.53 2yvkB1 LEU 33 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 2yvkB1 LEU 33 HD23 -0.02 -0.02 -0.24 -0.04 0.89 0.57 2yvkB1 GLU 34 H 0.02 0.20 0.07 -0.55 8.60 8.35 2yvkB1 GLU 34 HA 0.00 0.19 0.80 -0.75 4.29 4.53 2yvkB1 GLU 34 HB2 -0.00 -0.03 0.15 -0.04 2.09 2.18 2yvkB1 GLU 34 HB3 -0.02 0.02 -0.04 -0.04 1.99 1.90 2yvkB1 GLU 34 HG2 0.02 -0.06 -0.37 -0.04 2.34 1.89 2yvkB1 GLU 34 HG3 -0.00 0.01 -0.05 -0.04 2.34 2.26 2yvkB1 LEU 35 H 0.02 0.68 0.16 -0.55 8.37 8.68 2yvkB1 LEU 35 HA 0.04 0.00 0.67 -0.75 4.35 4.31 2yvkB1 LEU 35 HB2 0.06 0.16 0.17 -0.04 1.64 1.98 2yvkB1 LEU 35 HB3 0.07 -0.06 -0.06 -0.04 1.64 1.55 2yvkB1 LEU 35 HG 0.06 -0.05 -0.23 -0.04 1.64 1.38 2yvkB1 LEU 35 HD13 0.05 0.04 -0.25 -0.04 0.93 0.73 2yvkB1 LEU 35 HD23 0.08 0.01 -0.12 -0.04 0.89 0.83 2yvkB1 THR 36 H 0.03 -0.00 0.26 -0.55 8.28 8.01 2yvkB1 THR 36 HA -0.01 0.28 0.97 -0.75 4.39 4.87 2yvkB1 THR 36 HB 0.01 -0.06 0.10 -0.04 4.32 4.33 2yvkB1 THR 36 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 2yvkB1 THR 37 H 0.05 -0.04 0.24 -0.55 8.28 7.99 2yvkB1 THR 37 HA 0.06 0.37 0.96 -0.75 4.39 5.04 2yvkB1 THR 37 HB 0.05 0.00 0.17 -0.04 4.32 4.50 2yvkB1 THR 37 HG23 0.02 0.05 -0.09 -0.04 1.22 1.17 2yvkB1 LYS 38 H 0.11 0.29 0.16 -0.55 8.42 8.42 2yvkB1 LYS 38 HA 0.17 0.10 0.45 -0.75 4.32 4.29 2yvkB1 LYS 38 HB2 0.40 0.05 0.03 -0.04 1.87 2.30 2yvkB1 LYS 38 HB3 0.19 0.14 0.06 -0.04 1.79 2.15 2yvkB1 LYS 38 HG2 0.14 0.10 0.04 -0.04 1.46 1.69 2yvkB1 LYS 38 HG3 0.10 -0.03 0.16 -0.04 1.46 1.65 2yvkB1 LYS 38 HD2 0.06 -0.21 0.03 -0.04 1.69 1.53 2yvkB1 LYS 38 HD3 0.25 0.04 -0.18 -0.04 1.68 1.75 2yvkB1 LYS 38 HE2 -0.05 0.04 0.01 -0.04 2.99 2.95 2yvkB1 LYS 38 HE3 -0.25 0.01 -0.02 -0.04 2.99 2.69 2yvkB1 GLU 39 H 0.13 0.07 -0.25 -0.55 8.60 8.01 2yvkB1 GLU 39 HA 0.31 0.15 0.41 -0.75 4.29 4.41 2yvkB1 GLU 39 HB2 0.07 -0.06 0.04 -0.04 2.09 2.09 2yvkB1 GLU 39 HB3 0.08 0.07 -0.02 -0.04 1.99 2.09 2yvkB1 GLU 39 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 2yvkB1 GLU 39 HG3 -0.02 0.06 0.01 -0.04 2.34 2.35 2yvkB1 ASP 40 H 0.11 0.08 -0.29 -0.55 8.40 7.75 2yvkB1 ASP 40 HA 0.09 0.11 0.41 -0.75 4.63 4.49 2yvkB1 ASP 40 HB2 0.08 0.16 0.27 -0.04 2.71 3.18 2yvkB1 ASP 40 HB3 0.07 0.05 0.03 -0.04 2.70 2.81 2yvkB1 VAL 41 H 0.13 0.35 -0.09 -0.55 8.24 8.08 2yvkB1 VAL 41 HA 0.09 0.04 0.34 -0.75 4.13 3.84 2yvkB1 VAL 41 HB 0.13 0.06 0.10 -0.04 2.12 2.38 2yvkB1 VAL 41 HG13 0.09 0.01 -0.17 -0.04 0.97 0.86 2yvkB1 VAL 41 HG23 0.13 0.04 -0.07 -0.04 0.95 1.01 2yvkB1 PHE 42 H 0.23 0.72 -0.14 -0.55 8.34 8.59 2yvkB1 PHE 42 HA -0.11 0.03 0.40 -0.75 4.62 4.19 2yvkB1 PHE 42 HB2 -0.34 0.03 0.09 -0.04 3.15 2.89 2yvkB1 PHE 42 HB3 0.05 0.05 0.14 -0.04 3.06 3.25 2yvkB1 PHE 42 HD2 -0.45 0.01 -0.24 -0.04 7.28 6.55 2yvkB1 PHE 42 HE2 -0.10 0.07 -0.10 -0.04 7.38 7.21 2yvkB1 PHE 42 HZ -0.01 0.07 -0.05 -0.04 7.32 7.28 2yvkB1 ASP 43 H 0.23 0.51 -0.30 -0.55 8.40 8.30 2yvkB1 ASP 43 HA 0.17 0.02 0.43 -0.75 4.63 4.49 2yvkB1 ASP 43 HB2 0.16 0.00 0.11 -0.04 2.71 2.94 2yvkB1 ASP 43 HB3 0.11 0.09 0.19 -0.04 2.70 3.05 2yvkB1 ALA 44 H 0.06 0.57 -0.11 -0.55 8.40 8.37 2yvkB1 ALA 44 HA 0.02 -0.03 0.40 -0.75 4.34 3.98 2yvkB1 ALA 44 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 2yvkB1 ILE 45 H -0.04 0.55 -0.14 -0.55 8.25 8.06 2yvkB1 ILE 45 HA -0.03 0.14 0.49 -0.75 4.18 4.02 2yvkB1 ILE 45 HB -0.22 0.08 0.19 -0.04 1.89 1.90 2yvkB1 ILE 45 HG12 -0.01 -0.06 0.01 -0.04 1.49 1.39 2yvkB1 ILE 45 HG13 -0.02 0.15 0.09 -0.04 1.21 1.39 2yvkB1 ILE 45 HG23 -0.10 -0.01 -0.09 -0.04 0.93 0.68 2yvkB1 ILE 45 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.71 2yvkB1 VAL 46 H -0.23 0.57 0.03 -0.55 8.24 8.06 2yvkB1 VAL 46 HA -0.14 0.02 0.34 -0.75 4.13 3.60 2yvkB1 VAL 46 HB -0.12 0.04 0.16 -0.04 2.12 2.15 2yvkB1 VAL 46 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 2yvkB1 VAL 46 HG23 -0.67 0.05 0.12 -0.04 0.95 0.41 2yvkB1 THR 47 H -0.03 0.50 -0.27 -0.55 8.28 7.93 2yvkB1 THR 47 HA -0.01 0.14 0.78 -0.75 4.39 4.55 2yvkB1 THR 47 HB -0.00 -0.05 0.16 -0.04 4.32 4.39 2yvkB1 THR 47 HG23 0.02 -0.01 0.00 -0.04 1.22 1.20 2yvkB1 LEU 48 H -0.03 0.47 -0.47 -0.55 8.37 7.79 2yvkB1 LEU 48 HA -0.01 0.20 0.26 -0.75 4.35 4.05 2yvkB1 LEU 48 HB2 -0.02 0.20 -0.32 -0.04 1.64 1.45 2yvkB1 LEU 48 HB3 -0.02 -0.09 0.12 -0.04 1.64 1.61 2yvkB1 LEU 48 HG -0.01 -0.14 -0.00 -0.04 1.64 1.44 2yvkB1 LEU 48 HD13 -0.01 0.05 -0.02 -0.04 0.93 0.91 2yvkB1 LEU 48 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 2yvkB1 LYS 49 H -0.01 0.35 -0.12 -0.55 8.42 8.09 2yvkB1 LYS 49 HA -0.03 -0.11 0.47 -0.75 4.32 3.90 2yvkB1 LYS 49 HB2 0.01 -0.02 0.11 -0.04 1.87 1.92 2yvkB1 LYS 49 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.76 2yvkB1 LYS 49 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2yvkB1 LYS 49 HG3 -0.00 0.08 -0.04 -0.04 1.46 1.46 2yvkB1 LYS 49 HD2 0.02 -0.03 -0.07 -0.04 1.69 1.57 2yvkB1 LYS 49 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.57 2yvkB1 LYS 49 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.87 2yvkB1 LYS 49 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2yvkB1 VAL 50 H 0.00 0.43 -0.25 -0.55 8.24 7.87 2yvkB1 VAL 50 HA 0.02 0.19 0.76 -0.75 4.13 4.35 2yvkB1 VAL 50 HB 0.04 0.01 -0.14 -0.04 2.12 1.99 2yvkB1 VAL 50 HG13 0.03 -0.03 -0.24 -0.04 0.97 0.69 2yvkB1 VAL 50 HG23 0.07 0.01 -0.13 -0.04 0.95 0.86 2yvkB1 ARG 51 H 0.03 0.26 0.11 -0.55 8.46 8.31 2yvkB1 ARG 51 HA 0.03 0.17 0.61 -0.75 4.34 4.39 2yvkB1 ARG 51 HB2 0.03 -0.20 0.13 -0.04 1.90 1.82 2yvkB1 ARG 51 HB3 0.02 0.13 0.06 -0.04 1.80 1.97 2yvkB1 ARG 51 HG2 -0.00 0.03 -0.06 -0.04 1.67 1.59 2yvkB1 ARG 51 HG3 -0.00 0.12 -0.30 -0.04 1.67 1.46 2yvkB1 ARG 51 HD2 0.00 0.05 -0.07 -0.04 3.22 3.17 2yvkB1 ARG 51 HD3 0.03 0.01 -0.08 -0.04 3.22 3.14 2yvkB1 GLY 52 H 0.06 0.08 0.06 -0.55 8.43 8.09 2yvkB1 GLY 52 HA2 0.06 -0.09 0.48 -0.51 4.01 3.96 2yvkB1 GLY 52 HA3 0.06 0.23 0.92 -0.51 4.01 4.71 2yvkB1 ALA 53 H 0.04 0.10 0.20 -0.55 8.40 8.20 2yvkB1 ALA 53 HA 0.02 0.05 0.39 -0.75 4.34 4.05 2yvkB1 ALA 53 HB3 -0.02 0.01 0.23 -0.04 1.41 1.59 2yvkB1 PRO 54 HA 0.03 0.05 0.48 -0.51 4.44 4.48 2yvkB1 PRO 54 HB2 0.05 0.10 0.19 -0.04 2.28 2.58 2yvkB1 PRO 54 HB3 0.02 0.01 0.11 -0.04 2.02 2.13 2yvkB1 PRO 54 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2yvkB1 PRO 54 HG3 -0.03 0.02 0.09 -0.04 2.03 2.08 2yvkB1 PRO 54 HD2 0.03 0.22 0.09 -0.04 3.68 3.98 2yvkB1 PRO 54 HD3 0.00 0.06 0.24 -0.04 3.65 3.91 2yvkB1 ALA 55 H 0.06 0.61 -0.14 -0.55 8.40 8.38 2yvkB1 ALA 55 HA 0.08 -0.04 0.24 -0.75 4.34 3.86 2yvkB1 ALA 55 HB3 0.08 0.05 -0.31 -0.04 1.41 1.19 2yvkB1 ILE 56 H 0.05 0.38 -0.46 -0.55 8.25 7.68 2yvkB1 ILE 56 HA 0.05 0.06 0.36 -0.75 4.18 3.90 2yvkB1 ILE 56 HB 0.03 0.03 0.04 -0.04 1.89 1.95 2yvkB1 ILE 56 HG12 0.02 0.09 -0.16 -0.04 1.49 1.40 2yvkB1 ILE 56 HG13 0.04 0.28 -0.29 -0.04 1.21 1.19 2yvkB1 ILE 56 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 2yvkB1 ILE 56 HD13 0.03 -0.08 -0.13 -0.04 0.88 0.66 2yvkB1 GLY 57 H 0.08 0.45 -0.22 -0.55 8.43 8.19 2yvkB1 GLY 57 HA2 0.09 0.06 0.35 -0.51 4.01 4.01 2yvkB1 GLY 57 HA3 0.19 0.07 0.21 -0.51 4.01 3.97 2yvkB1 ILE 58 H 0.06 0.52 -0.09 -0.55 8.25 8.19 2yvkB1 ILE 58 HA -0.18 0.02 0.33 -0.75 4.18 3.60 2yvkB1 ILE 58 HB 0.06 0.10 0.05 -0.04 1.89 2.06 2yvkB1 ILE 58 HG12 -0.02 -0.03 -0.09 -0.04 1.49 1.32 2yvkB1 ILE 58 HG13 0.07 0.15 0.04 -0.04 1.21 1.42 2yvkB1 ILE 58 HG23 -0.12 -0.00 -0.18 -0.04 0.93 0.58 2yvkB1 ILE 58 HD13 0.08 -0.02 -0.08 -0.04 0.88 0.82 2yvkB1 THR 59 H 0.07 0.59 -0.28 -0.55 8.28 8.11 2yvkB1 THR 59 HA 0.28 -0.02 0.29 -0.75 4.39 4.18 2yvkB1 THR 59 HB 0.09 0.08 0.05 -0.04 4.32 4.49 2yvkB1 THR 59 HG23 0.14 -0.03 -0.15 -0.04 1.22 1.14 2yvkB1 ALA 60 H 0.04 0.69 -0.16 -0.55 8.40 8.43 2yvkB1 ALA 60 HA 0.05 -0.04 0.35 -0.75 4.34 3.96 2yvkB1 ALA 60 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2yvkB1 ALA 61 H -0.05 0.64 -0.32 -0.55 8.40 8.12 2yvkB1 ALA 61 HA -0.06 -0.01 0.35 -0.75 4.34 3.86 2yvkB1 ALA 61 HB3 -0.25 0.03 0.10 -0.04 1.41 1.25 2yvkB1 PHE 62 H -0.10 0.75 0.06 -0.55 8.34 8.50 2yvkB1 PHE 62 HA -0.04 -0.02 0.35 -0.75 4.62 4.16 2yvkB1 PHE 62 HB2 0.23 0.10 0.04 -0.04 3.15 3.48 2yvkB1 PHE 62 HB3 0.61 -0.07 -0.05 -0.04 3.06 3.51 2yvkB1 PHE 62 HD2 -0.18 -0.00 -0.13 -0.04 7.28 6.92 2yvkB1 PHE 62 HE2 -0.13 0.02 -0.15 -0.04 7.38 7.08 2yvkB1 PHE 62 HZ 0.04 0.01 -0.02 -0.04 7.32 7.30 2yvkB1 GLY 63 H 0.21 0.66 -0.57 -0.55 8.43 8.18 2yvkB1 GLY 63 HA2 0.23 -0.07 0.28 -0.51 4.01 3.95 2yvkB1 GLY 63 HA3 0.16 0.07 0.23 -0.51 4.01 3.96 2yvkB1 LEU 64 H 0.10 0.65 0.01 -0.55 8.37 8.59 2yvkB1 LEU 64 HA 0.09 -0.02 0.40 -0.75 4.35 4.07 2yvkB1 LEU 64 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 2yvkB1 LEU 64 HB3 0.03 0.10 0.14 -0.04 1.64 1.86 2yvkB1 LEU 64 HG 0.03 -0.02 -0.18 -0.04 1.64 1.43 2yvkB1 LEU 64 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 2yvkB1 LEU 64 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 2yvkB1 ALA 65 H 0.12 0.56 -0.20 -0.55 8.40 8.34 2yvkB1 ALA 65 HA 0.12 0.02 0.37 -0.75 4.34 4.10 2yvkB1 ALA 65 HB3 0.02 0.02 -0.07 -0.04 1.41 1.34 2yvkB1 LEU 66 H 0.39 0.65 -0.11 -0.55 8.37 8.76 2yvkB1 LEU 66 HA 0.36 0.06 0.41 -0.75 4.35 4.42 2yvkB1 LEU 66 HB2 0.38 -0.01 -0.01 -0.04 1.64 1.97 2yvkB1 LEU 66 HB3 0.26 0.06 0.08 -0.04 1.64 2.00 2yvkB1 LEU 66 HG 0.05 -0.06 -0.23 -0.04 1.64 1.36 2yvkB1 LEU 66 HD13 0.08 0.09 -0.34 -0.04 0.93 0.72 2yvkB1 LEU 66 HD23 -0.09 0.02 -0.17 -0.04 0.89 0.61 2yvkB1 ALA 67 H 0.17 0.51 -0.24 -0.55 8.40 8.29 2yvkB1 ALA 67 HA 0.09 -0.00 0.41 -0.75 4.34 4.09 2yvkB1 ALA 67 HB3 0.10 -0.01 0.09 -0.04 1.41 1.55 2yvkB1 ALA 68 H 0.14 0.37 -0.42 -0.55 8.40 7.94 2yvkB1 ALA 68 HA 0.08 0.00 0.39 -0.75 4.34 4.05 2yvkB1 ALA 68 HB3 0.20 0.03 0.09 -0.04 1.41 1.69 2yvkB1 LYS 69 H 0.14 0.41 -0.47 -0.55 8.42 7.95 2yvkB1 LYS 69 HA 0.12 -0.01 0.39 -0.75 4.32 4.06 2yvkB1 LYS 69 HB2 0.11 0.44 0.25 -0.04 1.87 2.63 2yvkB1 LYS 69 HB3 0.07 -0.06 0.04 -0.04 1.79 1.80 2yvkB1 LYS 69 HG2 0.08 -0.03 0.06 -0.04 1.46 1.53 2yvkB1 LYS 69 HG3 0.10 -0.09 0.06 -0.04 1.46 1.49 2yvkB1 LYS 69 HD2 0.19 -0.02 0.04 -0.04 1.69 1.86 2yvkB1 LYS 69 HD3 0.20 0.13 0.17 -0.04 1.68 2.13 2yvkB1 LYS 69 HE2 0.13 0.13 0.09 -0.04 2.99 3.30 2yvkB1 LYS 69 HE3 0.14 -0.10 0.02 -0.04 2.99 3.02 2yvkB1 ASP 70 H 0.07 0.22 -0.06 -0.55 8.40 8.09 2yvkB1 ASP 70 HA 0.05 0.03 0.31 -0.75 4.63 4.27 2yvkB1 ASP 70 HB2 0.03 -0.03 0.14 -0.04 2.71 2.81 2yvkB1 ASP 70 HB3 0.03 -0.03 0.15 -0.04 2.70 2.81 2yvkB1 ILE 71 H 0.12 0.47 -1.23 -0.55 8.25 7.06 2yvkB1 ILE 71 HA 0.05 0.06 0.63 -0.75 4.18 4.17 2yvkB1 ILE 71 HB 0.26 0.26 0.21 -0.04 1.89 2.58 2yvkB1 ILE 71 HG12 -0.01 -0.04 -0.08 -0.04 1.49 1.32 2yvkB1 ILE 71 HG13 0.05 0.12 -0.06 -0.04 1.21 1.28 2yvkB1 ILE 71 HG23 0.06 -0.04 -0.02 -0.04 0.93 0.89 2yvkB1 ILE 71 HD13 -0.20 -0.03 -0.07 -0.04 0.88 0.54 2yvkB1 GLU 72 H 0.05 0.38 -0.15 -0.55 8.60 8.33 2yvkB1 GLU 72 HA 0.05 0.06 0.48 -0.75 4.29 4.13 2yvkB1 GLU 72 HB2 0.03 -0.03 0.19 -0.04 2.09 2.24 2yvkB1 GLU 72 HB3 0.03 -0.03 0.03 -0.04 1.99 1.97 2yvkB1 GLU 72 HG2 0.03 0.13 0.04 -0.04 2.34 2.50 2yvkB1 GLU 72 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 2yvkB1 THR 73 H 0.07 0.32 0.32 -0.55 8.28 8.44 2yvkB1 THR 73 HA 0.04 0.15 0.81 -0.75 4.39 4.64 2yvkB1 THR 73 HB 0.08 0.08 -0.18 -0.04 4.32 4.25 2yvkB1 THR 73 HG23 0.22 0.08 -0.10 -0.04 1.22 1.38 2yvkB1 ASP 74 H 0.03 0.08 0.17 -0.55 8.40 8.14 2yvkB1 ASP 74 HA 0.01 0.15 0.65 -0.75 4.63 4.69 2yvkB1 ASP 74 HB2 0.02 0.01 0.18 -0.04 2.71 2.88 2yvkB1 ASP 74 HB3 0.01 -0.02 0.08 -0.04 2.70 2.73 2yvkB1 ASN 75 H 0.03 0.02 0.14 -0.55 8.53 8.17 2yvkB1 ASN 75 HA 0.02 0.21 0.62 -0.75 4.76 4.86 2yvkB1 ASN 75 HB2 0.03 0.09 0.17 -0.04 2.88 3.12 2yvkB1 ASN 75 HB3 0.04 -0.31 0.06 -0.04 2.79 2.53 2yvkB1 ASN 75 HD21 0.01 0.09 0.06 -0.04 7.03 7.15 2yvkB1 ASN 75 HD22 0.01 0.02 0.03 -0.04 7.74 7.77 2yvkB1 VAL 76 H 0.03 0.23 0.20 -0.55 8.24 8.14 2yvkB1 VAL 76 HA 0.10 0.17 0.54 -0.75 4.13 4.19 2yvkB1 VAL 76 HB 0.02 0.07 -0.07 -0.04 2.12 2.11 2yvkB1 VAL 76 HG13 0.01 0.04 -0.30 -0.04 0.97 0.67 2yvkB1 VAL 76 HG23 -0.04 0.04 -0.32 -0.04 0.95 0.59 2yvkB1 THR 77 H 0.04 0.04 0.07 -0.55 8.28 7.88 2yvkB1 THR 77 HA 0.04 0.22 0.48 -0.75 4.39 4.38 2yvkB1 THR 77 HB 0.02 -0.08 0.08 -0.04 4.32 4.31 2yvkB1 THR 77 HG23 0.01 0.03 -0.04 -0.04 1.22 1.19 2yvkB1 GLU 78 H 0.05 -0.02 -0.24 -0.55 8.60 7.84 2yvkB1 GLU 78 HA 0.02 0.11 0.37 -0.75 4.29 4.03 2yvkB1 GLU 78 HB2 0.03 0.03 0.07 -0.04 2.09 2.18 2yvkB1 GLU 78 HB3 0.05 -0.08 0.03 -0.04 1.99 1.95 2yvkB1 GLU 78 HG2 0.04 -0.06 -0.02 -0.04 2.34 2.25 2yvkB1 GLU 78 HG3 0.04 0.07 -0.35 -0.04 2.34 2.06 2yvkB1 PHE 79 H 0.18 0.11 -0.64 -0.55 8.34 7.44 2yvkB1 PHE 79 HA 0.00 0.07 0.34 -0.75 4.62 4.28 2yvkB1 PHE 79 HB2 -0.00 0.11 0.13 -0.04 3.15 3.35 2yvkB1 PHE 79 HB3 -0.01 0.09 0.18 -0.04 3.06 3.28 2yvkB1 PHE 79 HD2 -0.00 0.08 -0.02 -0.04 7.28 7.30 2yvkB1 PHE 79 HE2 0.00 0.12 0.00 -0.04 7.38 7.47 2yvkB1 PHE 79 HZ 0.01 0.01 -0.08 -0.04 7.32 7.22 2yvkB1 ARG 80 H 0.13 0.51 -0.27 -0.55 8.46 8.28 2yvkB1 ARG 80 HA -0.15 0.03 0.37 -0.75 4.34 3.84 2yvkB1 ARG 80 HB2 0.02 0.10 0.16 -0.04 1.90 2.13 2yvkB1 ARG 80 HB3 -0.00 -0.03 -0.00 -0.04 1.80 1.72 2yvkB1 ARG 80 HG2 0.14 -0.04 0.00 -0.04 1.67 1.73 2yvkB1 ARG 80 HG3 0.14 0.37 0.14 -0.04 1.67 2.27 2yvkB1 ARG 80 HD2 0.02 -0.08 0.01 -0.04 3.22 3.14 2yvkB1 ARG 80 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.13 2yvkB1 ARG 81 H -0.02 0.52 -0.19 -0.55 8.46 8.22 2yvkB1 ARG 81 HA -0.03 0.01 0.35 -0.75 4.34 3.91 2yvkB1 ARG 81 HB2 -0.01 0.04 0.12 -0.04 1.90 2.01 2yvkB1 ARG 81 HB3 -0.02 0.09 0.15 -0.04 1.80 1.98 2yvkB1 ARG 81 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.63 2yvkB1 ARG 81 HG3 -0.01 -0.03 -0.00 -0.04 1.67 1.58 2yvkB1 ARG 81 HD2 -0.03 0.02 -0.36 -0.04 3.22 2.81 2yvkB1 ARG 81 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.08 2yvkB1 ARG 82 H -0.10 0.66 -0.16 -0.55 8.46 8.30 2yvkB1 ARG 82 HA -0.07 -0.01 0.43 -0.75 4.34 3.93 2yvkB1 ARG 82 HB2 -0.19 0.15 0.14 -0.04 1.90 1.96 2yvkB1 ARG 82 HB3 -0.09 -0.05 0.02 -0.04 1.80 1.64 2yvkB1 ARG 82 HG2 -0.04 0.14 0.08 -0.04 1.67 1.82 2yvkB1 ARG 82 HG3 -0.02 -0.05 -0.07 -0.04 1.67 1.49 2yvkB1 ARG 82 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.10 2yvkB1 ARG 82 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 2yvkB1 LEU 83 H -0.35 0.70 -0.08 -0.55 8.37 8.10 2yvkB1 LEU 83 HA -0.20 -0.01 0.35 -0.75 4.35 3.73 2yvkB1 LEU 83 HB2 -0.75 0.08 0.09 -0.04 1.64 1.01 2yvkB1 LEU 83 HB3 -0.26 0.08 0.12 -0.04 1.64 1.54 2yvkB1 LEU 83 HG -0.09 -0.07 -0.13 -0.04 1.64 1.31 2yvkB1 LEU 83 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.74 2yvkB1 LEU 83 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.72 2yvkB1 GLU 84 H -0.10 0.68 -0.22 -0.55 8.60 8.42 2yvkB1 GLU 84 HA -0.03 -0.01 0.43 -0.75 4.29 3.93 2yvkB1 GLU 84 HB2 -0.03 0.05 0.08 -0.04 2.09 2.15 2yvkB1 GLU 84 HB3 -0.03 0.16 0.10 -0.04 1.99 2.18 2yvkB1 GLU 84 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 2yvkB1 GLU 84 HG3 -0.00 -0.05 -0.09 -0.04 2.34 2.16 2yvkB1 ASP 85 H -0.04 0.44 -0.27 -0.55 8.40 7.98 2yvkB1 ASP 85 HA 0.01 0.02 0.47 -0.75 4.63 4.37 2yvkB1 ASP 85 HB2 -0.04 0.23 0.20 -0.04 2.71 3.06 2yvkB1 ASP 85 HB3 -0.02 -0.07 0.01 -0.04 2.70 2.58 2yvkB1 ILE 86 H -0.01 0.42 -0.12 -0.55 8.25 7.99 2yvkB1 ILE 86 HA 0.11 0.00 0.42 -0.75 4.18 3.95 2yvkB1 ILE 86 HB 0.02 0.17 0.08 -0.04 1.89 2.11 2yvkB1 ILE 86 HG12 0.01 -0.08 -0.01 -0.04 1.49 1.37 2yvkB1 ILE 86 HG13 -0.02 0.10 0.03 -0.04 1.21 1.28 2yvkB1 ILE 86 HG23 0.13 -0.03 -0.08 -0.04 0.93 0.91 2yvkB1 ILE 86 HD13 -0.00 -0.01 -0.14 -0.04 0.88 0.69 2yvkB1 LYS 87 H 0.02 0.45 -0.27 -0.55 8.42 8.07 2yvkB1 LYS 87 HA 0.05 0.01 0.41 -0.75 4.32 4.03 2yvkB1 LYS 87 HB2 0.00 0.08 0.08 -0.04 1.87 1.99 2yvkB1 LYS 87 HB3 0.01 0.10 0.16 -0.04 1.79 2.02 2yvkB1 LYS 87 HG2 0.01 -0.07 -0.09 -0.04 1.46 1.27 2yvkB1 LYS 87 HG3 -0.01 0.01 -0.08 -0.04 1.46 1.35 2yvkB1 LYS 87 HD2 0.01 0.05 -0.14 -0.04 1.69 1.57 2yvkB1 LYS 87 HD3 0.01 -0.04 -0.17 -0.04 1.68 1.44 2yvkB1 LYS 87 HE2 -0.01 0.01 -0.19 -0.04 2.99 2.76 2yvkB1 LYS 87 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.91 2yvkB1 GLN 88 H 0.05 0.62 -0.03 -0.55 8.47 8.55 2yvkB1 GLN 88 HA 0.05 -0.00 0.32 -0.75 4.36 3.97 2yvkB1 GLN 88 HB2 0.06 0.13 0.16 -0.04 2.15 2.45 2yvkB1 GLN 88 HB3 0.06 -0.03 -0.03 -0.04 2.02 1.98 2yvkB1 GLN 88 HG2 0.03 -0.04 0.03 -0.04 2.40 2.38 2yvkB1 GLN 88 HG3 0.02 0.08 0.07 -0.04 2.39 2.52 2yvkB1 GLN 88 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 2yvkB1 GLN 88 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 2yvkB1 TYR 89 H 0.19 0.36 -0.48 -0.55 8.29 7.81 2yvkB1 TYR 89 HA 0.07 0.02 0.35 -0.75 4.56 4.24 2yvkB1 TYR 89 HB2 -0.00 0.01 0.08 -0.04 3.06 3.11 2yvkB1 TYR 89 HB3 0.03 0.16 0.17 -0.04 2.98 3.31 2yvkB1 TYR 89 HD2 -0.05 0.03 -0.01 -0.04 7.15 7.08 2yvkB1 TYR 89 HE2 -0.40 -0.08 -0.23 -0.04 6.85 6.10 2yvkB1 LEU 90 H 0.09 0.56 0.02 -0.55 8.37 8.49 2yvkB1 LEU 90 HA -0.13 0.00 0.46 -0.75 4.35 3.92 2yvkB1 LEU 90 HB2 0.04 0.12 0.12 -0.04 1.64 1.88 2yvkB1 LEU 90 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 2yvkB1 LEU 90 HG 0.15 0.05 0.05 -0.04 1.64 1.85 2yvkB1 LEU 90 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 2yvkB1 LEU 90 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 2yvkB1 ASN 91 H 0.03 0.55 -0.38 -0.55 8.53 8.18 2yvkB1 ASN 91 HA -0.01 -0.00 0.46 -0.75 4.76 4.45 2yvkB1 ASN 91 HB2 0.02 0.02 -0.01 -0.04 2.88 2.86 2yvkB1 ASN 91 HB3 0.03 0.11 0.03 -0.04 2.79 2.92 2yvkB1 ASN 91 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 2yvkB1 ASN 91 HD22 0.02 0.04 -0.10 -0.04 7.74 7.66 2yvkB1 SER 92 H 0.06 0.43 -0.34 -0.55 8.46 8.06 2yvkB1 SER 92 HA 0.03 0.07 0.48 -0.75 4.49 4.31 2yvkB1 SER 92 HB2 0.11 -0.09 0.12 -0.04 3.95 4.06 2yvkB1 SER 92 HB3 0.10 0.02 0.07 -0.04 3.93 4.07 2yvkB1 SER 93 H -0.13 0.25 -0.67 -0.55 8.46 7.36 2yvkB1 SER 93 HA -0.63 0.04 0.50 -0.75 4.49 3.64 2yvkB1 SER 93 HB2 -0.48 -0.10 0.02 -0.04 3.95 3.35 2yvkB1 SER 93 HB3 -0.91 -0.02 0.15 -0.04 3.93 3.11 2yvkB1 ARG 94 H -0.11 0.27 0.01 -0.55 8.46 8.07 2yvkB1 ARG 94 HA -0.04 0.20 0.78 -0.75 4.34 4.53 2yvkB1 ARG 94 HB2 -0.05 -0.04 -0.01 -0.04 1.90 1.76 2yvkB1 ARG 94 HB3 0.00 -0.13 -0.01 -0.04 1.80 1.63 2yvkB1 ARG 94 HG2 -0.04 0.12 -0.07 -0.04 1.67 1.63 2yvkB1 ARG 94 HG3 -0.13 -0.08 -0.53 -0.04 1.67 0.89 2yvkB1 ARG 94 HD2 -0.03 0.26 -0.10 -0.04 3.22 3.30 2yvkB1 ARG 94 HD3 -0.01 -0.08 -0.09 -0.04 3.22 3.00 2yvkB1 PRO 95 HA -0.03 0.22 0.56 -0.51 4.44 4.67 2yvkB1 PRO 95 HB2 -0.03 -0.05 -0.05 -0.04 2.28 2.10 2yvkB1 PRO 95 HB3 -0.02 0.06 -0.03 -0.04 2.02 1.99 2yvkB1 PRO 95 HG2 0.01 -0.00 -0.02 -0.04 2.03 1.98 2yvkB1 PRO 95 HG3 0.00 0.14 -0.06 -0.04 2.03 2.07 2yvkB1 PRO 95 HD2 0.01 -0.07 0.17 -0.04 3.68 3.75 2yvkB1 PRO 95 HD3 -0.00 0.28 0.18 -0.04 3.65 4.07 2yvkB1 THR 96 H -0.13 0.02 0.01 -0.55 8.28 7.63 2yvkB1 THR 96 HA -0.19 0.16 0.28 -0.75 4.39 3.89 2yvkB1 THR 96 HB -0.90 -0.11 0.06 -0.04 4.32 3.33 2yvkB1 THR 96 HG23 -0.74 -0.01 -0.22 -0.04 1.22 0.20 2yvkB1 ALA 97 H -0.21 0.02 -0.16 -0.55 8.40 7.51 2yvkB1 ALA 97 HA -0.16 0.25 0.59 -0.75 4.34 4.27 2yvkB1 ALA 97 HB3 -0.05 -0.03 0.12 -0.04 1.41 1.40 2yvkB1 ILE 98 H -0.10 0.54 0.50 -0.55 8.25 8.65 2yvkB1 ILE 98 HA -0.01 0.10 0.45 -0.75 4.18 3.96 2yvkB1 ILE 98 HB -0.06 0.03 0.17 -0.04 1.89 1.99 2yvkB1 ILE 98 HG12 -0.01 0.12 -0.13 -0.04 1.49 1.43 2yvkB1 ILE 98 HG13 0.07 -0.07 -0.13 -0.04 1.21 1.04 2yvkB1 ILE 98 HG23 -0.10 0.10 -0.01 -0.04 0.93 0.88 2yvkB1 ILE 98 HD13 0.02 -0.02 0.05 -0.04 0.88 0.89 2yvkB1 ASN 99 H -0.03 0.11 -0.08 -0.55 8.53 7.98 2yvkB1 ASN 99 HA 0.16 0.14 0.30 -0.75 4.76 4.60 2yvkB1 ASN 99 HB2 0.03 0.00 -0.08 -0.04 2.88 2.79 2yvkB1 ASN 99 HB3 0.12 -0.02 -0.03 -0.04 2.79 2.81 2yvkB1 ASN 99 HD21 -0.23 -0.09 -0.26 -0.04 7.03 6.42 2yvkB1 ASN 99 HD22 -0.16 0.01 -0.09 -0.04 7.74 7.46 2yvkB1 LEU 100 H 0.05 0.32 -0.56 -0.55 8.37 7.63 2yvkB1 LEU 100 HA 0.07 0.00 0.36 -0.75 4.35 4.03 2yvkB1 LEU 100 HB2 0.01 -0.09 0.04 -0.04 1.64 1.55 2yvkB1 LEU 100 HB3 0.01 0.24 0.17 -0.04 1.64 2.01 2yvkB1 LEU 100 HG 0.00 -0.00 -0.16 -0.04 1.64 1.43 2yvkB1 LEU 100 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2yvkB1 LEU 100 HD23 -0.05 0.08 0.12 -0.04 0.89 1.00 2yvkB1 SER 101 H 0.06 0.34 0.09 -0.55 8.46 8.39 2yvkB1 SER 101 HA 0.03 0.02 0.44 -0.75 4.49 4.23 2yvkB1 SER 101 HB2 0.03 0.08 0.15 -0.04 3.95 4.17 2yvkB1 SER 101 HB3 0.06 0.09 0.18 -0.04 3.93 4.22 2yvkB1 TRP 102 H 0.26 0.63 -0.13 -0.55 7.97 8.19 2yvkB1 TRP 102 HA -0.02 -0.00 0.34 -0.75 4.62 4.18 2yvkB1 TRP 102 HB2 -0.01 0.03 0.00 -0.04 3.23 3.21 2yvkB1 TRP 102 HB3 -0.01 0.02 0.03 -0.04 3.23 3.23 2yvkB1 TRP 102 HD1 -0.01 -0.00 -0.01 -0.04 7.22 7.16 2yvkB1 TRP 102 HE1 0.02 -0.01 -0.04 -0.04 10.20 10.13 2yvkB1 TRP 102 HE3 -0.02 0.19 0.02 -0.04 7.59 7.74 2yvkB1 TRP 102 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.39 2yvkB1 TRP 102 HZ3 -0.03 -0.02 -0.03 -0.04 7.13 7.01 2yvkB1 TRP 102 HH2 -0.01 0.01 0.01 -0.04 7.19 7.16 2yvkB1 ALA 103 H 0.22 0.60 -0.21 -0.55 8.40 8.46 2yvkB1 ALA 103 HA -0.85 0.01 0.48 -0.75 4.34 3.22 2yvkB1 ALA 103 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 2yvkB1 LEU 104 H -0.06 0.52 -0.05 -0.55 8.37 8.24 2yvkB1 LEU 104 HA -0.08 -0.00 0.37 -0.75 4.35 3.88 2yvkB1 LEU 104 HB2 -0.02 0.10 0.13 -0.04 1.64 1.81 2yvkB1 LEU 104 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.52 2yvkB1 LEU 104 HG -0.01 0.30 0.13 -0.04 1.64 2.02 2yvkB1 LEU 104 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.75 2yvkB1 LEU 104 HD23 -0.00 -0.04 -0.12 -0.04 0.89 0.69 2yvkB1 GLU 105 H -0.10 0.74 -0.12 -0.55 8.60 8.58 2yvkB1 GLU 105 HA -0.04 0.00 0.43 -0.75 4.29 3.92 2yvkB1 GLU 105 HB2 -0.04 0.22 0.09 -0.04 2.09 2.32 2yvkB1 GLU 105 HB3 -0.10 0.04 -0.02 -0.04 1.99 1.87 2yvkB1 GLU 105 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 2yvkB1 GLU 105 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 2yvkB1 ARG 106 H -0.35 0.41 -0.41 -0.55 8.46 7.56 2yvkB1 ARG 106 HA -0.21 0.02 0.45 -0.75 4.34 3.84 2yvkB1 ARG 106 HB2 -0.89 0.24 0.21 -0.04 1.90 1.42 2yvkB1 ARG 106 HB3 -0.48 0.05 0.07 -0.04 1.80 1.40 2yvkB1 ARG 106 HG2 -0.22 -0.05 0.05 -0.04 1.67 1.42 2yvkB1 ARG 106 HG3 -0.45 -0.02 0.02 -0.04 1.67 1.18 2yvkB1 ARG 106 HD2 -0.35 0.04 -0.06 -0.04 3.22 2.81 2yvkB1 ARG 106 HD3 -0.16 -0.03 -0.06 -0.04 3.22 2.93 2yvkB1 LEU 107 H -0.19 0.55 -0.05 -0.55 8.37 8.14 2yvkB1 LEU 107 HA -0.08 0.03 0.43 -0.75 4.35 3.97 2yvkB1 LEU 107 HB2 -0.09 0.10 0.14 -0.04 1.64 1.75 2yvkB1 LEU 107 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.47 2yvkB1 LEU 107 HG -0.09 0.00 0.04 -0.04 1.64 1.55 2yvkB1 LEU 107 HD13 -0.21 0.01 -0.10 -0.04 0.93 0.59 2yvkB1 LEU 107 HD23 -0.07 -0.03 0.00 -0.04 0.89 0.75 2yvkB1 SER 108 H -0.05 0.46 -0.33 -0.55 8.46 7.99 2yvkB1 SER 108 HA -0.00 0.02 0.36 -0.75 4.49 4.11 2yvkB1 SER 108 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.95 2yvkB1 SER 108 HB3 -0.01 0.09 0.18 -0.04 3.93 4.15 2yvkB1 HIS 109 H 0.07 0.52 -0.21 -0.55 8.41 8.24 2yvkB1 HIS 109 HA -0.02 0.01 0.45 -0.75 4.63 4.31 2yvkB1 HIS 109 HB2 -0.05 0.20 0.18 -0.04 3.26 3.55 2yvkB1 HIS 109 HB3 -0.05 0.06 0.02 -0.04 3.20 3.18 2yvkB1 HIS 109 HD2 -0.02 0.00 -0.02 -0.04 6.97 6.89 2yvkB1 HIS 109 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 2yvkB1 SER 110 H 0.02 0.34 -0.56 -0.55 8.46 7.71 2yvkB1 SER 110 HA 0.01 0.05 0.46 -0.75 4.49 4.25 2yvkB1 SER 110 HB2 -0.01 -0.08 0.09 -0.04 3.95 3.91 2yvkB1 SER 110 HB3 -0.02 0.09 0.08 -0.04 3.93 4.04 2yvkB1 VAL 111 H -0.01 0.39 -0.46 -0.55 8.24 7.61 2yvkB1 VAL 111 HA -0.01 0.15 0.96 -0.75 4.13 4.48 2yvkB1 VAL 111 HB 0.11 -0.10 0.16 -0.04 2.12 2.24 2yvkB1 VAL 111 HG13 0.08 0.00 -0.09 -0.04 0.97 0.92 2yvkB1 VAL 111 HG23 0.09 0.05 -0.05 -0.04 0.95 1.00 2yvkB1 GLU 112 H -0.09 0.36 -0.18 -0.55 8.60 8.14 2yvkB1 GLU 112 HA -0.05 0.07 0.39 -0.75 4.29 3.94 2yvkB1 GLU 112 HB2 -0.30 0.09 0.11 -0.04 2.09 1.96 2yvkB1 GLU 112 HB3 -0.18 -0.03 0.05 -0.04 1.99 1.79 2yvkB1 GLU 112 HG2 -0.11 -0.01 0.03 -0.04 2.34 2.22 2yvkB1 GLU 112 HG3 -0.23 0.01 0.20 -0.04 2.34 2.29 2yvkB1 ASN 113 H -0.06 0.09 -0.34 -0.55 8.53 7.67 2yvkB1 ASN 113 HA -0.04 0.22 0.83 -0.75 4.76 5.01 2yvkB1 ASN 113 HB2 -0.04 0.00 -0.05 -0.04 2.88 2.75 2yvkB1 ASN 113 HB3 -0.03 -0.02 0.08 -0.04 2.79 2.79 2yvkB1 ASN 113 HD21 -0.05 0.01 -0.05 -0.04 7.03 6.89 2yvkB1 ASN 113 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.63 2yvkB1 ALA 114 H -0.03 0.18 -0.50 -0.55 8.40 7.50 2yvkB1 ALA 114 HA -0.04 -0.04 0.32 -0.75 4.34 3.83 2yvkB1 ALA 114 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2yvkB1 ILE 115 H -0.05 -0.05 0.24 -0.55 8.25 7.84 2yvkB1 ILE 115 HA -0.02 0.24 0.91 -0.75 4.18 4.56 2yvkB1 ILE 115 HB -0.03 -0.05 0.14 -0.04 1.89 1.90 2yvkB1 ILE 115 HG12 -0.02 0.19 -0.11 -0.04 1.49 1.51 2yvkB1 ILE 115 HG13 -0.02 -0.03 0.02 -0.04 1.21 1.14 2yvkB1 ILE 115 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2yvkB1 ILE 115 HD13 -0.02 0.02 0.06 -0.04 0.88 0.90 2yvkB1 SER 116 H -0.07 0.02 0.20 -0.55 8.46 8.07 2yvkB1 SER 116 HA -0.07 0.30 0.97 -0.75 4.49 4.93 2yvkB1 SER 116 HB2 -0.06 0.04 0.17 -0.04 3.95 4.06 2yvkB1 SER 116 HB3 -0.05 0.10 -0.08 -0.04 3.93 3.87 2yvkB1 VAL 117 H -0.12 0.26 0.17 -0.55 8.24 8.00 2yvkB1 VAL 117 HA -0.54 0.13 0.49 -0.75 4.13 3.45 2yvkB1 VAL 117 HB -0.12 -0.04 0.20 -0.04 2.12 2.12 2yvkB1 VAL 117 HG13 -0.25 0.03 -0.02 -0.04 0.97 0.69 2yvkB1 VAL 117 HG23 -0.06 0.07 -0.14 -0.04 0.95 0.78 2yvkB1 ASN 118 H -0.12 0.13 0.05 -0.55 8.53 8.04 2yvkB1 ASN 118 HA -0.12 0.14 0.43 -0.75 4.76 4.46 2yvkB1 ASN 118 HB2 -0.07 -0.04 0.09 -0.04 2.88 2.82 2yvkB1 ASN 118 HB3 -0.06 0.06 0.02 -0.04 2.79 2.77 2yvkB1 ASN 118 HD21 -0.03 0.05 0.04 -0.04 7.03 7.06 2yvkB1 ASN 118 HD22 -0.04 -0.00 0.05 -0.04 7.74 7.70 2yvkB1 GLU 119 H -0.12 0.01 -0.39 -0.55 8.60 7.55 2yvkB1 GLU 119 HA -0.10 0.10 0.43 -0.75 4.29 3.96 2yvkB1 GLU 119 HB2 -0.07 0.00 0.10 -0.04 2.09 2.08 2yvkB1 GLU 119 HB3 -0.10 -0.04 0.13 -0.04 1.99 1.94 2yvkB1 GLU 119 HG2 -0.08 0.06 -0.10 -0.04 2.34 2.18 2yvkB1 GLU 119 HG3 -0.07 0.04 0.06 -0.04 2.34 2.34 2yvkB1 ALA 120 H -0.24 0.31 -0.28 -0.55 8.40 7.64 2yvkB1 ALA 120 HA -0.09 0.05 0.49 -0.75 4.34 4.05 2yvkB1 ALA 120 HB3 -0.41 0.06 0.16 -0.04 1.41 1.18 2yvkB1 LYS 121 H -0.28 0.56 0.06 -0.55 8.42 8.21 2yvkB1 LYS 121 HA 0.07 0.05 0.32 -0.75 4.32 4.00 2yvkB1 LYS 121 HB2 -0.05 0.00 0.14 -0.04 1.87 1.92 2yvkB1 LYS 121 HB3 0.04 0.02 0.01 -0.04 1.79 1.82 2yvkB1 LYS 121 HG2 -0.26 0.27 0.12 -0.04 1.46 1.55 2yvkB1 LYS 121 HG3 -0.06 -0.08 0.01 -0.04 1.46 1.28 2yvkB1 LYS 121 HD2 0.13 -0.05 -0.15 -0.04 1.69 1.58 2yvkB1 LYS 121 HD3 0.11 -0.03 0.02 -0.04 1.68 1.74 2yvkB1 LYS 121 HE2 0.15 0.38 0.24 -0.04 2.99 3.72 2yvkB1 LYS 121 HE3 0.01 -0.14 0.03 -0.04 2.99 2.85 2yvkB1 THR 122 H -0.10 0.47 -0.20 -0.55 8.28 7.90 2yvkB1 THR 122 HA -0.12 -0.02 0.36 -0.75 4.39 3.85 2yvkB1 THR 122 HB -0.20 0.11 0.12 -0.04 4.32 4.32 2yvkB1 THR 122 HG23 -0.57 -0.02 -0.05 -0.04 1.22 0.54 2yvkB1 ASN 123 H -0.13 0.53 -0.17 -0.55 8.53 8.21 2yvkB1 ASN 123 HA -0.10 -0.06 0.41 -0.75 4.76 4.25 2yvkB1 ASN 123 HB2 -0.05 0.12 0.29 -0.04 2.88 3.20 2yvkB1 ASN 123 HB3 -0.03 -0.02 -0.05 -0.04 2.79 2.65 2yvkB1 ASN 123 HD21 -0.04 -0.17 0.07 -0.04 7.03 6.86 2yvkB1 ASN 123 HD22 -0.03 0.54 0.25 -0.04 7.74 8.47 2yvkB1 LEU 124 H -0.01 0.71 -0.07 -0.55 8.37 8.46 2yvkB1 LEU 124 HA -0.02 -0.02 0.37 -0.75 4.35 3.93 2yvkB1 LEU 124 HB2 0.07 0.21 0.19 -0.04 1.64 2.06 2yvkB1 LEU 124 HB3 0.04 -0.09 -0.02 -0.04 1.64 1.52 2yvkB1 LEU 124 HG 0.06 -0.06 -0.13 -0.04 1.64 1.47 2yvkB1 LEU 124 HD13 0.02 -0.04 -0.07 -0.04 0.93 0.81 2yvkB1 LEU 124 HD23 0.22 0.01 -0.11 -0.04 0.89 0.97 2yvkB1 VAL 125 H -0.02 0.57 -0.07 -0.55 8.24 8.17 2yvkB1 VAL 125 HA -0.29 -0.03 0.41 -0.75 4.13 3.46 2yvkB1 VAL 125 HB 0.08 0.08 0.16 -0.04 2.12 2.41 2yvkB1 VAL 125 HG13 -0.24 -0.03 -0.08 -0.04 0.97 0.58 2yvkB1 VAL 125 HG23 0.11 0.06 0.00 -0.04 0.95 1.09 2yvkB1 HIS 126 H 0.12 0.75 0.03 -0.55 8.41 8.77 2yvkB1 HIS 126 HA -0.08 -0.04 0.45 -0.75 4.63 4.21 2yvkB1 HIS 126 HB2 -0.04 0.16 0.17 -0.04 3.26 3.51 2yvkB1 HIS 126 HB3 -0.04 -0.06 0.01 -0.04 3.20 3.08 2yvkB1 HIS 126 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2yvkB1 HIS 126 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.70 2yvkB1 GLU 127 H 0.00 0.82 -0.09 -0.55 8.60 8.78 2yvkB1 GLU 127 HA -0.04 -0.01 0.43 -0.75 4.29 3.92 2yvkB1 GLU 127 HB2 -0.04 0.17 0.10 -0.04 2.09 2.28 2yvkB1 GLU 127 HB3 -0.09 0.04 0.05 -0.04 1.99 1.95 2yvkB1 GLU 127 HG2 -0.09 0.07 -0.14 -0.04 2.34 2.15 2yvkB1 GLU 127 HG3 -0.13 -0.08 -0.10 -0.04 2.34 1.99 2yvkB1 ALA 128 H -0.13 0.64 -0.13 -0.55 8.40 8.23 2yvkB1 ALA 128 HA -0.28 -0.01 0.39 -0.75 4.34 3.68 2yvkB1 ALA 128 HB3 -0.30 0.03 0.03 -0.04 1.41 1.13 2yvkB1 ILE 129 H -0.14 0.68 0.01 -0.55 8.25 8.25 2yvkB1 ILE 129 HA 0.15 -0.04 0.39 -0.75 4.18 3.92 2yvkB1 ILE 129 HB -0.10 0.13 0.16 -0.04 1.89 2.04 2yvkB1 ILE 129 HG12 -0.05 -0.08 0.07 -0.04 1.49 1.39 2yvkB1 ILE 129 HG13 -0.31 0.13 0.14 -0.04 1.21 1.13 2yvkB1 ILE 129 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 2yvkB1 ILE 129 HD13 -0.21 -0.01 -0.03 -0.04 0.88 0.59 2yvkB1 GLN 130 H -0.06 0.63 -0.23 -0.55 8.47 8.27 2yvkB1 GLN 130 HA -0.01 -0.03 0.42 -0.75 4.36 3.99 2yvkB1 GLN 130 HB2 -0.02 0.08 0.14 -0.04 2.15 2.30 2yvkB1 GLN 130 HB3 -0.03 0.12 0.14 -0.04 2.02 2.20 2yvkB1 GLN 130 HG2 0.02 -0.05 -0.14 -0.04 2.40 2.19 2yvkB1 GLN 130 HG3 0.01 -0.05 0.07 -0.04 2.39 2.37 2yvkB1 GLN 130 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2yvkB1 GLN 130 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 2yvkB1 ILE 131 H -0.09 0.60 -0.24 -0.55 8.25 7.96 2yvkB1 ILE 131 HA 0.08 -0.03 0.42 -0.75 4.18 3.90 2yvkB1 ILE 131 HB -0.18 0.31 0.26 -0.04 1.89 2.23 2yvkB1 ILE 131 HG12 -0.17 -0.10 0.05 -0.04 1.49 1.24 2yvkB1 ILE 131 HG13 -0.17 0.17 0.09 -0.04 1.21 1.26 2yvkB1 ILE 131 HG23 0.13 -0.05 -0.15 -0.04 0.93 0.82 2yvkB1 ILE 131 HD13 -0.45 -0.03 0.01 -0.04 0.88 0.37 2yvkB1 GLN 132 H -0.07 0.45 -0.13 -0.55 8.47 8.17 2yvkB1 GLN 132 HA 0.05 -0.04 0.49 -0.75 4.36 4.11 2yvkB1 GLN 132 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 2yvkB1 GLN 132 HB3 0.14 0.16 0.20 -0.04 2.02 2.47 2yvkB1 GLN 132 HG2 0.13 -0.02 -0.20 -0.04 2.40 2.27 2yvkB1 GLN 132 HG3 0.16 -0.07 0.06 -0.04 2.39 2.49 2yvkB1 GLN 132 HE21 0.19 -0.01 0.11 -0.04 6.97 7.22 2yvkB1 GLN 132 HE22 0.16 -0.01 0.07 -0.04 7.69 7.87 2yvkB1 VAL 133 H 0.05 0.60 0.03 -0.55 8.24 8.37 2yvkB1 VAL 133 HA 0.07 0.04 0.51 -0.75 4.13 4.00 2yvkB1 VAL 133 HB 0.03 0.09 0.15 -0.04 2.12 2.34 2yvkB1 VAL 133 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.94 2yvkB1 VAL 133 HG23 0.05 0.04 0.06 -0.04 0.95 1.05 2yvkB1 GLU 134 H 0.06 0.61 -0.19 -0.55 8.60 8.53 2yvkB1 GLU 134 HA 0.05 0.04 0.50 -0.75 4.29 4.13 2yvkB1 GLU 134 HB2 0.11 0.16 0.20 -0.04 2.09 2.51 2yvkB1 GLU 134 HB3 0.10 -0.12 0.02 -0.04 1.99 1.95 2yvkB1 GLU 134 HG2 0.05 -0.06 0.05 -0.04 2.34 2.35 2yvkB1 GLU 134 HG3 0.05 0.18 0.07 -0.04 2.34 2.60 2yvkB1 ASP 135 H 0.09 0.52 -0.13 -0.55 8.40 8.33 2yvkB1 ASP 135 HA 0.06 -0.06 0.47 -0.75 4.63 4.34 2yvkB1 ASP 135 HB2 0.10 0.13 0.19 -0.04 2.71 3.09 2yvkB1 ASP 135 HB3 0.09 0.15 0.19 -0.04 2.70 3.08 2yvkB1 GLU 136 H 0.09 0.44 -0.31 -0.55 8.60 8.28 2yvkB1 GLU 136 HA 0.20 -0.01 0.42 -0.75 4.29 4.15 2yvkB1 GLU 136 HB2 0.11 0.22 0.21 -0.04 2.09 2.58 2yvkB1 GLU 136 HB3 0.20 0.00 -0.02 -0.04 1.99 2.13 2yvkB1 GLU 136 HG2 0.11 -0.02 -0.03 -0.04 2.34 2.37 2yvkB1 GLU 136 HG3 0.10 -0.03 0.07 -0.04 2.34 2.44 2yvkB1 GLU 137 H 0.06 0.37 -0.20 -0.55 8.60 8.29 2yvkB1 GLU 137 HA 0.01 0.08 0.49 -0.75 4.29 4.12 2yvkB1 GLU 137 HB2 0.03 0.07 0.15 -0.04 2.09 2.31 2yvkB1 GLU 137 HB3 0.02 0.04 0.17 -0.04 1.99 2.17 2yvkB1 GLU 137 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 2yvkB1 GLU 137 HG3 -0.01 -0.03 -0.08 -0.04 2.34 2.18 2yvkB1 THR 138 H 0.03 0.48 -0.01 -0.55 8.28 8.23 2yvkB1 THR 138 HA -0.02 0.02 0.41 -0.75 4.39 4.06 2yvkB1 THR 138 HB -0.01 -0.15 0.09 -0.04 4.32 4.21 2yvkB1 THR 138 HG23 -0.01 0.04 0.12 -0.04 1.22 1.33 2yvkB1 CYS 139 H 0.06 0.63 -0.09 -0.55 8.50 8.54 2yvkB1 CYS 139 HA 0.04 -0.04 0.42 -0.75 4.58 4.24 2yvkB1 CYS 139 HB2 0.19 0.11 0.23 -0.04 2.97 3.46 2yvkB1 CYS 139 HB3 0.19 0.06 0.13 -0.04 2.97 3.31 2yvkB1 ARG 140 H -0.02 0.45 -0.26 -0.55 8.46 8.08 2yvkB1 ARG 140 HA -0.25 -0.01 0.37 -0.75 4.34 3.70 2yvkB1 ARG 140 HB2 -0.20 0.25 0.25 -0.04 1.90 2.16 2yvkB1 ARG 140 HB3 -0.12 0.06 0.12 -0.04 1.80 1.81 2yvkB1 ARG 140 HG2 -0.20 -0.02 -0.00 -0.04 1.67 1.40 2yvkB1 ARG 140 HG3 -0.46 -0.04 0.06 -0.04 1.67 1.19 2yvkB1 ARG 140 HD2 -0.31 -0.02 -0.01 -0.04 3.22 2.85 2yvkB1 ARG 140 HD3 -1.13 -0.00 0.00 -0.04 3.22 2.04 2yvkB1 LEU 141 H -0.05 0.53 -0.09 -0.55 8.37 8.22 2yvkB1 LEU 141 HA -0.06 0.04 0.57 -0.75 4.35 4.14 2yvkB1 LEU 141 HB2 -0.04 -0.04 0.20 -0.04 1.64 1.72 2yvkB1 LEU 141 HB3 -0.05 0.09 0.12 -0.04 1.64 1.76 2yvkB1 LEU 141 HG -0.04 -0.05 0.01 -0.04 1.64 1.53 2yvkB1 LEU 141 HD13 -0.04 0.01 0.04 -0.04 0.93 0.89 2yvkB1 LEU 141 HD23 -0.05 0.08 -0.05 -0.04 0.89 0.83 2yvkB1 ILE 142 H -0.03 0.74 -0.10 -0.55 8.25 8.31 2yvkB1 ILE 142 HA -0.05 0.06 0.26 -0.75 4.18 3.71 2yvkB1 ILE 142 HB -0.01 0.18 0.15 -0.04 1.89 2.16 2yvkB1 ILE 142 HG12 -0.02 -0.04 -0.42 -0.04 1.49 0.96 2yvkB1 ILE 142 HG13 -0.02 0.13 -0.19 -0.04 1.21 1.09 2yvkB1 ILE 142 HG23 -0.03 -0.02 -0.26 -0.04 0.93 0.58 2yvkB1 ILE 142 HD13 -0.00 -0.07 -0.23 -0.04 0.88 0.53 2yvkB1 GLY 143 H -0.03 0.65 -0.18 -0.55 8.43 8.31 2yvkB1 GLY 143 HA2 -0.03 -0.02 0.21 -0.51 4.01 3.65 2yvkB1 GLY 143 HA3 -0.02 0.06 0.08 -0.51 4.01 3.62 2yvkB1 GLN 144 H -0.05 0.35 -0.31 -0.55 8.47 7.91 2yvkB1 GLN 144 HA -0.03 0.02 0.37 -0.75 4.36 3.96 2yvkB1 GLN 144 HB2 -0.05 0.07 0.20 -0.04 2.15 2.32 2yvkB1 GLN 144 HB3 -0.04 -0.02 -0.01 -0.04 2.02 1.90 2yvkB1 GLN 144 HG2 -0.03 -0.04 0.00 -0.04 2.40 2.29 2yvkB1 GLN 144 HG3 -0.05 0.12 0.08 -0.04 2.39 2.50 2yvkB1 GLN 144 HE21 -0.04 -0.04 -0.02 -0.04 6.97 6.83 2yvkB1 GLN 144 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 2yvkB1 ASN 145 H -0.06 0.67 0.01 -0.55 8.53 8.59 2yvkB1 ASN 145 HA -0.09 -0.01 0.28 -0.75 4.76 4.19 2yvkB1 ASN 145 HB2 -0.09 0.04 0.04 -0.04 2.88 2.83 2yvkB1 ASN 145 HB3 -0.10 -0.12 -0.09 -0.04 2.79 2.45 2yvkB1 ASN 145 HD21 -0.06 0.07 -0.08 -0.04 7.03 6.93 2yvkB1 ASN 145 HD22 -0.06 0.10 -0.06 -0.04 7.74 7.68 2yvkB1 ALA 146 H -0.11 0.51 -0.37 -0.55 8.40 7.88 2yvkB1 ALA 146 HA -0.29 0.02 0.40 -0.75 4.34 3.71 2yvkB1 ALA 146 HB3 -0.13 -0.00 -0.02 -0.04 1.41 1.22 2yvkB1 LEU 147 H -0.09 0.50 -0.09 -0.55 8.37 8.15 2yvkB1 LEU 147 HA -0.01 -0.04 0.30 -0.75 4.35 3.85 2yvkB1 LEU 147 HB2 0.05 0.00 0.17 -0.04 1.64 1.81 2yvkB1 LEU 147 HB3 -0.02 0.13 0.07 -0.04 1.64 1.78 2yvkB1 LEU 147 HG 0.05 0.05 -0.08 -0.04 1.64 1.62 2yvkB1 LEU 147 HD13 0.25 -0.00 0.03 -0.04 0.93 1.16 2yvkB1 LEU 147 HD23 0.06 -0.03 -0.11 -0.04 0.89 0.77 2yvkB1 GLN 148 H -0.18 0.30 -0.72 -0.55 8.47 7.33 2yvkB1 GLN 148 HA -0.09 0.02 0.33 -0.75 4.36 3.86 2yvkB1 GLN 148 HB2 -0.17 0.11 0.03 -0.04 2.15 2.08 2yvkB1 GLN 148 HB3 -0.10 -0.09 0.04 -0.04 2.02 1.83 2yvkB1 GLN 148 HG2 -0.07 -0.08 -0.00 -0.04 2.40 2.21 2yvkB1 GLN 148 HG3 -0.10 0.14 0.01 -0.04 2.39 2.40 2yvkB1 GLN 148 HE21 -0.07 -0.08 0.01 -0.04 6.97 6.79 2yvkB1 GLN 148 HE22 -0.07 -0.01 0.00 -0.04 7.69 7.57 2yvkB1 LEU 149 H -0.53 0.72 -0.30 -0.55 8.37 7.72 2yvkB1 LEU 149 HA -0.20 0.06 0.49 -0.75 4.35 3.94 2yvkB1 LEU 149 HB2 -1.13 0.04 -0.02 -0.04 1.64 0.48 2yvkB1 LEU 149 HB3 -0.31 -0.07 0.05 -0.04 1.64 1.27 2yvkB1 LEU 149 HG -0.48 0.04 0.01 -0.04 1.64 1.17 2yvkB1 LEU 149 HD13 -1.06 -0.03 -0.07 -0.04 0.93 -0.28 2yvkB1 LEU 149 HD23 -0.44 -0.01 -0.09 -0.04 0.89 0.30 2yvkB1 PHE 150 H -0.23 0.55 -0.33 -0.55 8.34 7.77 2yvkB1 PHE 150 HA 0.07 0.17 1.06 -0.75 4.62 5.17 2yvkB1 PHE 150 HB2 0.06 0.02 -0.04 -0.04 3.15 3.14 2yvkB1 PHE 150 HB3 0.07 -0.01 -0.03 -0.04 3.06 3.05 2yvkB1 PHE 150 HD2 0.12 0.08 -0.22 -0.04 7.28 7.21 2yvkB1 PHE 150 HE2 0.16 -0.04 -0.24 -0.04 7.38 7.22 2yvkB1 PHE 150 HZ 0.12 -0.06 -0.19 -0.04 7.32 7.15 2yvkB1 LYS 151 H 0.19 0.11 0.15 -0.55 8.42 8.31 2yvkB1 LYS 151 HA 0.08 0.17 0.79 -0.75 4.32 4.60 2yvkB1 LYS 151 HB2 0.05 -0.03 0.12 -0.04 1.87 1.97 2yvkB1 LYS 151 HB3 0.07 0.02 0.01 -0.04 1.79 1.85 2yvkB1 LYS 151 HG2 0.10 -0.08 0.08 -0.04 1.46 1.52 2yvkB1 LYS 151 HG3 0.06 0.14 -0.14 -0.04 1.46 1.48 2yvkB1 LYS 151 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 2yvkB1 LYS 151 HD3 0.07 0.02 0.01 -0.04 1.68 1.74 2yvkB1 LYS 151 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 2yvkB1 LYS 151 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2yvkB1 LYS 152 H 0.05 0.08 0.15 -0.55 8.42 8.14 2yvkB1 LYS 152 HA 0.04 0.14 0.48 -0.75 4.32 4.22 2yvkB1 LYS 152 HB2 0.03 0.01 0.17 -0.04 1.87 2.04 2yvkB1 LYS 152 HB3 0.03 -0.07 0.15 -0.04 1.79 1.86 2yvkB1 LYS 152 HG2 0.01 0.06 -0.43 -0.04 1.46 1.06 2yvkB1 LYS 152 HG3 0.01 -0.05 -0.11 -0.04 1.46 1.27 2yvkB1 LYS 152 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.57 2yvkB1 LYS 152 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 2yvkB1 LYS 152 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 2yvkB1 LYS 152 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 2yvkB1 GLY 153 H 0.01 0.74 0.19 -0.55 8.43 8.83 2yvkB1 GLY 153 HA2 0.00 0.37 0.43 -0.51 4.01 4.30 2yvkB1 GLY 153 HA3 0.01 -0.01 0.52 -0.51 4.01 4.02 2yvkB1 ASP 154 H 0.03 0.36 -0.20 -0.55 8.40 8.04 2yvkB1 ASP 154 HA 0.01 0.07 0.43 -0.75 4.63 4.38 2yvkB1 ASP 154 HB2 0.03 0.06 0.10 -0.04 2.71 2.86 2yvkB1 ASP 154 HB3 -0.04 -0.07 -0.10 -0.04 2.70 2.45 2yvkB1 ARG 155 H -0.03 0.16 0.28 -0.55 8.46 8.32 2yvkB1 ARG 155 HA -0.02 0.43 1.04 -0.75 4.34 5.03 2yvkB1 ARG 155 HB2 -0.07 0.04 0.25 -0.04 1.90 2.08 2yvkB1 ARG 155 HB3 -0.06 -0.07 0.02 -0.04 1.80 1.65 2yvkB1 ARG 155 HG2 0.11 -0.07 0.00 -0.04 1.67 1.67 2yvkB1 ARG 155 HG3 0.05 0.15 -0.07 -0.04 1.67 1.76 2yvkB1 ARG 155 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2yvkB1 ARG 155 HD3 0.09 -0.07 0.01 -0.04 3.22 3.21 2yvkB1 ILE 156 H -0.18 0.68 0.32 -0.55 8.25 8.53 2yvkB1 ILE 156 HA -0.10 0.17 1.01 -0.75 4.18 4.51 2yvkB1 ILE 156 HB -0.37 -0.06 -0.01 -0.04 1.89 1.41 2yvkB1 ILE 156 HG12 -0.37 0.06 -0.28 -0.04 1.49 0.87 2yvkB1 ILE 156 HG13 -0.75 -0.01 -0.17 -0.04 1.21 0.24 2yvkB1 ILE 156 HG23 0.03 0.02 -0.20 -0.04 0.93 0.73 2yvkB1 ILE 156 HD13 -0.38 0.00 -0.25 -0.04 0.88 0.21 2yvkB1 MET 157 H -0.03 0.71 0.45 -0.55 8.47 9.06 2yvkB1 MET 157 HA 0.03 0.21 1.05 -0.75 4.52 5.05 2yvkB1 MET 157 HB2 -0.06 0.02 0.07 -0.04 2.15 2.14 2yvkB1 MET 157 HB3 -0.01 -0.00 0.15 -0.04 2.03 2.13 2yvkB1 MET 157 HG2 0.03 -0.08 -0.07 -0.04 2.63 2.48 2yvkB1 MET 157 HG3 0.03 0.16 0.18 -0.04 2.56 2.89 2yvkB1 MET 157 HE3 -0.12 0.01 -0.08 -0.04 2.10 1.88 2yvkB1 THR 158 H 0.05 0.59 0.42 -0.55 8.28 8.80 2yvkB1 THR 158 HA 0.05 0.19 0.71 -0.75 4.39 4.58 2yvkB1 THR 158 HB 0.18 0.09 -0.24 -0.04 4.32 4.31 2yvkB1 THR 158 HG23 0.11 -0.01 -0.23 -0.04 1.22 1.05 2yvkB1 ILE 159 H 0.05 0.28 0.25 -0.55 8.25 8.28 2yvkB1 ILE 159 HA 0.05 0.16 0.89 -0.75 4.18 4.52 2yvkB1 ILE 159 HB 0.07 0.08 -0.19 -0.04 1.89 1.81 2yvkB1 ILE 159 HG12 0.04 -0.02 -0.06 -0.04 1.49 1.41 2yvkB1 ILE 159 HG13 0.04 -0.05 0.13 -0.04 1.21 1.29 2yvkB1 ILE 159 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.85 2yvkB1 ILE 159 HD13 0.05 0.02 -0.12 -0.04 0.88 0.79 2yvkB1 CYS 160 H 0.03 0.09 0.09 -0.55 8.50 8.17 2yvkB1 CYS 160 HA 0.02 0.00 0.25 -0.75 4.58 4.11 2yvkB1 CYS 160 HB2 0.03 -0.03 -0.13 -0.04 2.97 2.80 2yvkB1 CYS 160 HB3 0.05 0.14 0.14 -0.04 2.97 3.25 2yvkB1 ASN 161 H 0.05 0.14 0.02 -0.55 8.53 8.19 2yvkB1 ASN 161 HA 0.08 0.21 0.77 -0.75 4.76 5.07 2yvkB1 ASN 161 HB2 0.07 0.25 -0.11 -0.04 2.88 3.05 2yvkB1 ASN 161 HB3 0.06 0.00 0.13 -0.04 2.79 2.94 2yvkB1 ASN 161 HD21 0.18 -0.01 -0.22 -0.04 7.03 6.94 2yvkB1 ASN 161 HD22 0.13 0.08 -0.11 -0.04 7.74 7.80 2yvkB1 ALA 162 H 0.06 0.30 -0.05 -0.55 8.40 8.17 2yvkB1 ALA 162 HA 0.06 0.22 0.86 -0.75 4.34 4.73 2yvkB1 ALA 162 HB3 0.03 0.01 0.24 -0.04 1.41 1.64 2yvkB1 GLY 163 H 0.11 0.24 -0.48 -0.55 8.43 7.75 2yvkB1 GLY 163 HA2 0.14 0.16 0.78 -0.51 4.01 4.58 2yvkB1 GLY 163 HA3 0.18 0.10 0.24 -0.51 4.01 4.01 2yvkB1 SER 164 H 0.25 0.25 -0.04 -0.55 8.46 8.38 2yvkB1 SER 164 HA 0.12 -0.00 -0.07 -0.75 4.49 3.78 2yvkB1 SER 164 HB2 0.07 0.21 0.09 -0.04 3.95 4.27 2yvkB1 SER 164 HB3 0.09 0.07 0.05 -0.04 3.93 4.09 2yvkB1 ILE 165 H 0.17 0.01 -0.23 -0.55 8.25 7.66 2yvkB1 ILE 165 HA 0.12 0.26 0.92 -0.75 4.18 4.73 2yvkB1 ILE 165 HB 0.12 0.08 0.12 -0.04 1.89 2.16 2yvkB1 ILE 165 HG12 0.22 -0.16 -0.04 -0.04 1.49 1.47 2yvkB1 ILE 165 HG13 0.12 0.03 -0.21 -0.04 1.21 1.11 2yvkB1 ILE 165 HG23 0.26 0.00 -0.10 -0.04 0.93 1.05 2yvkB1 ILE 165 HD13 0.17 0.02 -0.04 -0.04 0.88 0.99 2yvkB1 ALA 166 H 0.11 0.11 -0.36 -0.55 8.40 7.72 2yvkB1 ALA 166 HA 0.07 0.42 0.79 -0.75 4.34 4.87 2yvkB1 ALA 166 HB3 0.08 -0.03 0.15 -0.04 1.41 1.57 2yvkB1 THR 167 H 0.09 0.19 -0.46 -0.55 8.28 7.56 2yvkB1 THR 167 HA 0.07 0.03 0.64 -0.75 4.39 4.38 2yvkB1 THR 167 HB 0.08 -0.07 0.10 -0.04 4.32 4.40 2yvkB1 THR 167 HG23 0.07 -0.02 -0.25 -0.04 1.22 0.98 2yvkB1 SER 168 H 0.08 0.10 0.06 -0.55 8.46 8.16 2yvkB1 SER 168 HA 0.09 0.04 0.44 -0.75 4.49 4.31 2yvkB1 SER 168 HB2 0.07 0.07 0.04 -0.04 3.95 4.08 2yvkB1 SER 168 HB3 0.09 -0.01 0.15 -0.04 3.93 4.12 2yvkB1 ARG 169 H 0.06 0.14 -0.01 -0.55 8.46 8.09 2yvkB1 ARG 169 HA -0.03 0.28 0.39 -0.75 4.34 4.22 2yvkB1 ARG 169 HB2 -0.54 0.15 -0.03 -0.04 1.90 1.44 2yvkB1 ARG 169 HB3 -0.18 0.18 -0.16 -0.04 1.80 1.60 2yvkB1 ARG 169 HG2 -0.11 -0.12 -0.61 -0.04 1.67 0.80 2yvkB1 ARG 169 HG3 -0.37 -0.07 -0.25 -0.04 1.67 0.94 2yvkB1 ARG 169 HD2 -0.72 0.14 -0.31 -0.04 3.22 2.28 2yvkB1 ARG 169 HD3 -0.24 -0.04 -0.41 -0.04 3.22 2.49 2yvkB1 TYR 170 H -0.10 0.76 0.18 -0.55 8.29 8.58 2yvkB1 TYR 170 HA 0.19 0.05 0.28 -0.75 4.56 4.32 2yvkB1 TYR 170 HB2 0.07 0.17 0.37 -0.04 3.06 3.63 2yvkB1 TYR 170 HB3 0.10 0.00 -0.07 -0.04 2.98 2.97 2yvkB1 TYR 170 HD2 0.16 0.00 -0.07 -0.04 7.15 7.20 2yvkB1 TYR 170 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 2yvkB1 GLY 171 H 0.20 0.54 -0.27 -0.55 8.43 8.36 2yvkB1 GLY 171 HA2 0.12 0.13 -0.06 -0.51 4.01 3.69 2yvkB1 GLY 171 HA3 0.16 -0.04 0.45 -0.51 4.01 4.07 2yvkB1 THR 172 H 0.05 0.37 0.14 -0.55 8.28 8.29 2yvkB1 THR 172 HA 0.02 0.30 0.87 -0.75 4.39 4.82 2yvkB1 THR 172 HB -0.01 0.09 -0.12 -0.04 4.32 4.25 2yvkB1 THR 172 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 2yvkB1 ALA 173 H -0.02 0.09 0.20 -0.55 8.40 8.12 2yvkB1 ALA 173 HA -0.10 0.17 0.29 -0.75 4.34 3.94 2yvkB1 ALA 173 HB3 -0.04 0.01 -0.11 -0.04 1.41 1.23 2yvkB1 LEU 174 H -0.07 0.19 -0.19 -0.55 8.37 7.75 2yvkB1 LEU 174 HA -0.79 0.20 0.50 -0.75 4.35 3.51 2yvkB1 LEU 174 HB2 0.07 -0.07 -0.08 -0.04 1.64 1.51 2yvkB1 LEU 174 HB3 -0.07 0.07 -0.05 -0.04 1.64 1.55 2yvkB1 LEU 174 HG 0.04 -0.19 -0.33 -0.04 1.64 1.12 2yvkB1 LEU 174 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.87 2yvkB1 LEU 174 HD23 0.18 0.05 -0.19 -0.04 0.89 0.89 2yvkB1 ALA 175 H -0.05 0.06 -0.62 -0.55 8.40 7.23 2yvkB1 ALA 175 HA 0.24 0.10 0.20 -0.75 4.34 4.12 2yvkB1 ALA 175 HB3 0.05 0.05 -0.31 -0.04 1.41 1.15 2yvkB1 PRO 176 HA 0.03 0.09 0.44 -0.51 4.44 4.50 2yvkB1 PRO 176 HB2 0.25 0.02 -0.12 -0.04 2.28 2.39 2yvkB1 PRO 176 HB3 0.02 0.11 0.08 -0.04 2.02 2.19 2yvkB1 PRO 176 HG2 -0.50 0.03 -0.13 -0.04 2.03 1.38 2yvkB1 PRO 176 HG3 -0.05 0.02 -0.09 -0.04 2.03 1.87 2yvkB1 PRO 176 HD2 -0.25 0.00 -0.57 -0.04 3.68 2.81 2yvkB1 PRO 176 HD3 -0.09 0.16 -0.06 -0.04 3.65 3.62 2yvkB1 PHE 177 H -0.35 0.37 -0.50 -0.55 8.34 7.30 2yvkB1 PHE 177 HA -0.09 0.04 0.37 -0.75 4.62 4.19 2yvkB1 PHE 177 HB2 -0.41 0.13 0.01 -0.04 3.15 2.84 2yvkB1 PHE 177 HB3 -0.26 -0.02 -0.05 -0.04 3.06 2.69 2yvkB1 PHE 177 HD2 -0.15 -0.04 -0.15 -0.04 7.28 6.89 2yvkB1 PHE 177 HE2 -0.24 -0.04 -0.17 -0.04 7.38 6.88 2yvkB1 PHE 177 HZ -0.11 -0.00 -0.18 -0.04 7.32 6.98 2yvkB1 TYR 178 H -0.04 0.38 -0.19 -0.55 8.29 7.89 2yvkB1 TYR 178 HA -0.21 0.11 0.49 -0.75 4.56 4.20 2yvkB1 TYR 178 HB2 -0.30 0.15 0.12 -0.04 3.06 2.99 2yvkB1 TYR 178 HB3 -0.92 -0.01 -0.00 -0.04 2.98 2.01 2yvkB1 TYR 178 HD2 -0.42 0.10 -0.04 -0.04 7.15 6.75 2yvkB1 TYR 178 HE2 -0.05 -0.07 -0.07 -0.04 6.85 6.62 2yvkB1 LEU 179 H 0.08 0.31 -0.23 -0.55 8.37 7.98 2yvkB1 LEU 179 HA 0.08 0.08 0.44 -0.75 4.35 4.20 2yvkB1 LEU 179 HB2 0.05 -0.01 -0.01 -0.04 1.64 1.63 2yvkB1 LEU 179 HB3 0.06 0.11 0.09 -0.04 1.64 1.86 2yvkB1 LEU 179 HG 0.04 -0.03 -0.18 -0.04 1.64 1.43 2yvkB1 LEU 179 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2yvkB1 LEU 179 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 2yvkB1 ALA 180 H 0.10 0.72 -0.02 -0.55 8.40 8.65 2yvkB1 ALA 180 HA 0.07 0.06 0.33 -0.75 4.34 4.04 2yvkB1 ALA 180 HB3 0.11 0.02 0.03 -0.04 1.41 1.53 2yvkB1 LYS 181 H 0.04 0.42 -0.48 -0.55 8.42 7.85 2yvkB1 LYS 181 HA 0.01 -0.08 0.43 -0.75 4.32 3.93 2yvkB1 LYS 181 HB2 -0.01 0.11 0.13 -0.04 1.87 2.05 2yvkB1 LYS 181 HB3 0.05 0.14 0.00 -0.04 1.79 1.94 2yvkB1 LYS 181 HG2 -0.00 -0.13 0.16 -0.04 1.46 1.44 2yvkB1 LYS 181 HG3 -0.02 0.05 -0.02 -0.04 1.46 1.44 2yvkB1 LYS 181 HD2 0.08 0.09 0.01 -0.04 1.69 1.82 2yvkB1 LYS 181 HD3 0.06 -0.09 0.01 -0.04 1.68 1.62 2yvkB1 LYS 181 HE2 0.01 -0.13 0.11 -0.04 2.99 2.94 2yvkB1 LYS 181 HE3 0.00 0.35 0.13 -0.04 2.99 3.43 2yvkB1 GLN 182 H 0.06 0.35 -0.67 -0.55 8.47 7.66 2yvkB1 GLN 182 HA 0.08 0.07 0.63 -0.75 4.36 4.39 2yvkB1 GLN 182 HB2 0.10 0.08 0.20 -0.04 2.15 2.49 2yvkB1 GLN 182 HB3 0.06 0.06 0.11 -0.04 2.02 2.22 2yvkB1 GLN 182 HG2 0.07 -0.07 0.01 -0.04 2.40 2.37 2yvkB1 GLN 182 HG3 0.07 -0.03 0.08 -0.04 2.39 2.46 2yvkB1 GLN 182 HE21 0.14 -0.03 -0.00 -0.04 6.97 7.04 2yvkB1 GLN 182 HE22 0.10 -0.04 -0.00 -0.04 7.69 7.70 2yvkB1 LYS 183 H 0.05 0.34 -0.07 -0.55 8.42 8.19 2yvkB1 LYS 183 HA 0.03 0.12 0.67 -0.75 4.32 4.38 2yvkB1 LYS 183 HB2 0.04 -0.00 0.05 -0.04 1.87 1.91 2yvkB1 LYS 183 HB3 0.03 -0.03 0.14 -0.04 1.79 1.88 2yvkB1 LYS 183 HG2 0.03 -0.01 -0.09 -0.04 1.46 1.35 2yvkB1 LYS 183 HG3 0.04 0.10 -0.07 -0.04 1.46 1.49 2yvkB1 LYS 183 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.58 2yvkB1 LYS 183 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 2yvkB1 LYS 183 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 2yvkB1 LYS 183 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 2yvkB1 ASP 184 H 0.03 0.18 -0.75 -0.55 8.40 7.32 2yvkB1 ASP 184 HA 0.01 -0.01 0.33 -0.75 4.63 4.21 2yvkB1 ASP 184 HB2 0.02 0.01 -0.26 -0.04 2.71 2.44 2yvkB1 ASP 184 HB3 0.01 -0.00 0.21 -0.04 2.70 2.89 2yvkB1 LEU 185 H 0.02 0.26 -0.06 -0.55 8.37 8.04 2yvkB1 LEU 185 HA 0.02 0.31 1.10 -0.75 4.35 5.03 2yvkB1 LEU 185 HB2 0.04 -0.13 0.14 -0.04 1.64 1.65 2yvkB1 LEU 185 HB3 0.04 0.12 -0.03 -0.04 1.64 1.73 2yvkB1 LEU 185 HG 0.05 -0.10 -0.10 -0.04 1.64 1.45 2yvkB1 LEU 185 HD13 0.10 0.01 -0.15 -0.04 0.93 0.85 2yvkB1 LEU 185 HD23 0.05 -0.00 -0.18 -0.04 0.89 0.72 2yvkB1 GLY 186 H -0.01 0.12 -0.14 -0.55 8.43 7.86 2yvkB1 GLY 186 HA2 -0.04 0.06 0.30 -0.51 4.01 3.81 2yvkB1 GLY 186 HA3 -0.03 0.04 0.32 -0.51 4.01 3.84 2yvkB1 LEU 187 H -0.04 -0.02 -0.20 -0.55 8.37 7.56 2yvkB1 LEU 187 HA -0.05 0.22 0.54 -0.75 4.35 4.30 2yvkB1 LEU 187 HB2 -0.06 -0.11 -0.00 -0.04 1.64 1.43 2yvkB1 LEU 187 HB3 -0.22 -0.03 -0.14 -0.04 1.64 1.21 2yvkB1 LEU 187 HG -0.20 0.05 -0.07 -0.04 1.64 1.38 2yvkB1 LEU 187 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 2yvkB1 LEU 187 HD23 0.07 -0.03 -0.13 -0.04 0.89 0.77 2yvkB1 HIS 188 H -0.03 0.85 0.32 -0.55 8.41 9.00 2yvkB1 HIS 188 HA -0.20 0.18 0.95 -0.75 4.63 4.80 2yvkB1 HIS 188 HB2 -0.07 0.08 -0.06 -0.04 3.26 3.17 2yvkB1 HIS 188 HB3 -0.02 -0.04 0.12 -0.04 3.20 3.23 2yvkB1 HIS 188 HD2 0.03 0.04 -0.06 -0.04 6.97 6.93 2yvkB1 HIS 188 HE1 -0.47 -0.08 -0.27 -0.04 7.75 6.89 2yvkB1 ILE 189 H -0.05 0.72 0.28 -0.55 8.25 8.65 2yvkB1 ILE 189 HA -0.22 0.31 1.32 -0.75 4.18 4.83 2yvkB1 ILE 189 HB -0.38 -0.05 -0.09 -0.04 1.89 1.33 2yvkB1 ILE 189 HG12 -0.34 0.43 0.12 -0.04 1.49 1.66 2yvkB1 ILE 189 HG13 -0.26 -0.16 -0.03 -0.04 1.21 0.72 2yvkB1 ILE 189 HG23 -1.39 -0.02 -0.22 -0.04 0.93 -0.74 2yvkB1 ILE 189 HD13 -0.59 -0.04 -0.18 -0.04 0.88 0.03 2yvkB1 TYR 190 H 0.02 0.75 0.29 -0.55 8.29 8.80 2yvkB1 TYR 190 HA -0.12 0.29 0.98 -0.75 4.56 4.96 2yvkB1 TYR 190 HB2 -0.15 -0.02 0.07 -0.04 3.06 2.92 2yvkB1 TYR 190 HB3 -0.11 -0.06 -0.08 -0.04 2.98 2.69 2yvkB1 TYR 190 HD2 -0.24 -0.00 -0.24 -0.04 7.15 6.63 2yvkB1 TYR 190 HE2 -0.43 0.03 -0.14 -0.04 6.85 6.26 2yvkB1 ALA 191 H -0.05 0.51 0.12 -0.55 8.40 8.43 2yvkB1 ALA 191 HA 0.03 0.14 0.87 -0.75 4.34 4.64 2yvkB1 ALA 191 HB3 0.01 0.00 -0.11 -0.04 1.41 1.27 2yvkB1 CYS 192 H 0.04 0.57 0.32 -0.55 8.50 8.89 2yvkB1 CYS 192 HA 0.03 0.22 0.44 -0.75 4.58 4.53 2yvkB1 CYS 192 HB2 0.04 -0.07 0.26 -0.04 2.97 3.16 2yvkB1 CYS 192 HB3 0.03 -0.23 0.06 -0.04 2.97 2.79 2yvkB1 GLU 193 H 0.02 0.43 0.31 -0.55 8.60 8.82 2yvkB1 GLU 193 HA 0.02 0.04 0.29 -0.75 4.29 3.89 2yvkB1 GLU 193 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 2yvkB1 GLU 193 HB3 0.02 0.15 0.09 -0.04 1.99 2.20 2yvkB1 GLU 193 HG2 0.01 -0.11 0.24 -0.04 2.34 2.45 2yvkB1 GLU 193 HG3 0.01 -0.11 -0.08 -0.04 2.34 2.11 2yvkB1 THR 194 H 0.01 0.03 -0.30 -0.55 8.28 7.48 2yvkB1 THR 194 HA 0.00 0.08 0.37 -0.75 4.39 4.09 2yvkB1 THR 194 HB -0.00 -0.16 0.36 -0.04 4.32 4.47 2yvkB1 THR 194 HG23 -0.01 0.04 0.05 -0.04 1.22 1.26 2yvkB1 ARG 195 H -0.01 0.01 0.10 -0.55 8.46 8.01 2yvkB1 ARG 195 HA -0.02 0.06 0.44 -0.75 4.34 4.07 2yvkB1 ARG 195 HB2 -0.01 -0.11 0.14 -0.04 1.90 1.88 2yvkB1 ARG 195 HB3 -0.02 0.16 0.07 -0.04 1.80 1.97 2yvkB1 ARG 195 HG2 -0.01 -0.12 -0.05 -0.04 1.67 1.45 2yvkB1 ARG 195 HG3 -0.01 -0.00 0.05 -0.04 1.67 1.67 2yvkB1 ARG 195 HD2 -0.02 0.12 0.10 -0.04 3.22 3.38 2yvkB1 ARG 195 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 2yvkB1 PRO 196 HA -0.03 0.05 0.41 -0.51 4.44 4.37 2yvkB1 PRO 196 HB2 -0.03 0.31 -0.19 -0.04 2.28 2.33 2yvkB1 PRO 196 HB3 -0.04 0.03 -0.02 -0.04 2.02 1.95 2yvkB1 PRO 196 HG2 -0.06 0.01 0.04 -0.04 2.03 1.98 2yvkB1 PRO 196 HG3 -0.07 0.05 -0.02 -0.04 2.03 1.96 2yvkB1 PRO 196 HD2 -0.09 0.06 0.35 -0.04 3.68 3.95 2yvkB1 PRO 196 HD3 -0.08 0.14 0.19 -0.04 3.65 3.86 2yvkB1 VAL 197 H -0.06 0.16 0.02 -0.55 8.24 7.82 2yvkB1 VAL 197 HA -0.04 0.19 0.48 -0.75 4.13 4.01 2yvkB1 VAL 197 HB -0.06 -0.09 0.07 -0.04 2.12 2.00 2yvkB1 VAL 197 HG13 -0.04 0.02 0.05 -0.04 0.97 0.96 2yvkB1 VAL 197 HG23 -0.06 0.01 0.04 -0.04 0.95 0.90 2yvkB1 LEU 198 H -0.03 0.06 -0.25 -0.55 8.37 7.61 2yvkB1 LEU 198 HA -0.01 0.18 0.22 -0.75 4.35 3.99 2yvkB1 LEU 198 HB2 -0.02 0.22 -0.12 -0.04 1.64 1.68 2yvkB1 LEU 198 HB3 -0.00 -0.17 0.19 -0.04 1.64 1.62 2yvkB1 LEU 198 HG -0.02 0.20 -0.20 -0.04 1.64 1.58 2yvkB1 LEU 198 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2yvkB1 LEU 198 HD23 -0.00 -0.04 -0.20 -0.04 0.89 0.60 2yvkB1 GLN 199 H -0.02 0.14 -0.05 -0.55 8.47 7.99 2yvkB1 GLN 199 HA 0.00 0.19 0.37 -0.75 4.36 4.17 2yvkB1 GLN 199 HB2 0.00 -0.11 0.06 -0.04 2.15 2.07 2yvkB1 GLN 199 HB3 0.02 -0.08 0.01 -0.04 2.02 1.94 2yvkB1 GLN 199 HG2 0.00 -0.05 0.02 -0.04 2.40 2.34 2yvkB1 GLN 199 HG3 -0.01 0.19 -0.02 -0.04 2.39 2.50 2yvkB1 GLN 199 HE21 -0.10 0.03 0.04 -0.04 6.97 6.90 2yvkB1 GLN 199 HE22 -0.04 -0.04 0.03 -0.04 7.69 7.60 2yvkB1 GLY 200 H 0.02 0.35 -0.35 -0.55 8.43 7.89 2yvkB1 GLY 200 HA2 0.05 0.11 0.34 -0.51 4.01 4.01 2yvkB1 GLY 200 HA3 0.03 0.35 0.20 -0.51 4.01 4.08 2yvkB1 SER 201 H 0.02 0.33 0.05 -0.55 8.46 8.31 2yvkB1 SER 201 HA 0.04 0.09 0.58 -0.75 4.49 4.46 2yvkB1 SER 201 HB2 0.03 0.05 0.05 -0.04 3.95 4.03 2yvkB1 SER 201 HB3 0.02 -0.11 0.09 -0.04 3.93 3.88 2yvkB1 ARG 202 H 0.02 0.42 -0.07 -0.55 8.46 8.28 2yvkB1 ARG 202 HA 0.01 0.15 0.59 -0.75 4.34 4.34 2yvkB1 ARG 202 HB2 -0.02 0.04 0.06 -0.04 1.90 1.93 2yvkB1 ARG 202 HB3 -0.07 0.14 -0.14 -0.04 1.80 1.70 2yvkB1 ARG 202 HG2 -0.03 -0.02 0.04 -0.04 1.67 1.63 2yvkB1 ARG 202 HG3 -0.01 -0.14 0.07 -0.04 1.67 1.55 2yvkB1 ARG 202 HD2 -0.03 -0.11 0.03 -0.04 3.22 3.08 2yvkB1 ARG 202 HD3 -0.03 0.14 0.06 -0.04 3.22 3.35 2yvkB1 LEU 203 H 0.06 0.18 -0.19 -0.55 8.37 7.88 2yvkB1 LEU 203 HA 0.16 0.26 0.92 -0.75 4.35 4.93 2yvkB1 LEU 203 HB2 0.10 -0.01 0.10 -0.04 1.64 1.80 2yvkB1 LEU 203 HB3 0.12 -0.06 0.02 -0.04 1.64 1.68 2yvkB1 LEU 203 HG 0.00 -0.03 0.00 -0.04 1.64 1.58 2yvkB1 LEU 203 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.88 2yvkB1 LEU 203 HD23 -0.11 0.09 -0.23 -0.04 0.89 0.60 2yvkB1 THR 204 H 0.11 0.46 0.14 -0.55 8.28 8.44 2yvkB1 THR 204 HA 0.15 -0.07 0.41 -0.75 4.39 4.11 2yvkB1 THR 204 HB 0.07 0.38 0.30 -0.04 4.32 5.03 2yvkB1 THR 204 HG23 0.07 -0.02 -0.19 -0.04 1.22 1.04 2yvkB1 ALA 205 H 0.09 0.61 -0.00 -0.55 8.40 8.55 2yvkB1 ALA 205 HA 0.03 0.01 0.27 -0.75 4.34 3.91 2yvkB1 ALA 205 HB3 0.06 0.08 0.05 -0.04 1.41 1.56 2yvkB1 TRP 206 H 0.30 -0.00 -0.95 -0.55 7.97 6.77 2yvkB1 TRP 206 HA 0.02 0.08 0.35 -0.75 4.62 4.31 2yvkB1 TRP 206 HB2 0.01 0.11 -0.06 -0.04 3.23 3.25 2yvkB1 TRP 206 HB3 0.03 0.05 0.04 -0.04 3.23 3.31 2yvkB1 TRP 206 HD1 0.01 -0.00 0.01 -0.04 7.22 7.20 2yvkB1 TRP 206 HE1 0.01 0.05 -0.03 -0.04 10.20 10.19 2yvkB1 TRP 206 HE3 0.05 -0.01 0.03 -0.04 7.59 7.62 2yvkB1 TRP 206 HZ2 0.02 0.01 -0.06 -0.04 7.44 7.37 2yvkB1 TRP 206 HZ3 0.05 -0.10 -0.06 -0.04 7.13 6.98 2yvkB1 TRP 206 HH2 0.04 -0.01 -0.07 -0.04 7.19 7.10 2yvkB1 GLU 207 H 0.34 0.72 0.07 -0.55 8.60 9.19 2yvkB1 GLU 207 HA -0.56 0.09 0.37 -0.75 4.29 3.43 2yvkB1 GLU 207 HB2 0.13 -0.05 0.03 -0.04 2.09 2.16 2yvkB1 GLU 207 HB3 0.31 0.02 0.08 -0.04 1.99 2.35 2yvkB1 GLU 207 HG2 0.21 0.15 0.06 -0.04 2.34 2.72 2yvkB1 GLU 207 HG3 0.18 0.07 -0.19 -0.04 2.34 2.37 2yvkB1 LEU 208 H 0.02 0.56 -0.22 -0.55 8.37 8.18 2yvkB1 LEU 208 HA -0.07 0.05 0.46 -0.75 4.35 4.03 2yvkB1 LEU 208 HB2 -0.05 0.10 -0.06 -0.04 1.64 1.59 2yvkB1 LEU 208 HB3 -0.12 0.00 -0.14 -0.04 1.64 1.34 2yvkB1 LEU 208 HG 0.01 0.03 -0.03 -0.04 1.64 1.61 2yvkB1 LEU 208 HD13 -0.02 -0.01 -0.19 -0.04 0.93 0.67 2yvkB1 LEU 208 HD23 -0.25 -0.02 -0.14 -0.04 0.89 0.44 2yvkB1 MET 209 H -0.07 0.42 -0.21 -0.55 8.47 8.06 2yvkB1 MET 209 HA -0.07 0.10 0.48 -0.75 4.52 4.28 2yvkB1 MET 209 HB2 -0.10 0.14 0.17 -0.04 2.15 2.32 2yvkB1 MET 209 HB3 -0.06 -0.07 0.05 -0.04 2.03 1.92 2yvkB1 MET 209 HG2 -0.04 -0.10 0.10 -0.04 2.63 2.54 2yvkB1 MET 209 HG3 0.00 0.44 0.16 -0.04 2.56 3.12 2yvkB1 MET 209 HE3 -0.05 -0.00 0.07 -0.04 2.10 2.08 2yvkB1 GLN 210 H -0.24 0.36 -0.28 -0.55 8.47 7.76 2yvkB1 GLN 210 HA -0.18 0.02 0.34 -0.75 4.36 3.79 2yvkB1 GLN 210 HB2 -0.63 0.13 0.15 -0.04 2.15 1.76 2yvkB1 GLN 210 HB3 -0.26 0.03 0.02 -0.04 2.02 1.77 2yvkB1 GLN 210 HG2 -0.23 0.07 0.02 -0.04 2.40 2.21 2yvkB1 GLN 210 HG3 -0.36 -0.02 0.02 -0.04 2.39 1.99 2yvkB1 GLN 210 HE21 -0.06 -0.03 -0.04 -0.04 6.97 6.79 2yvkB1 GLN 210 HE22 -0.15 0.00 -0.02 -0.04 7.69 7.49 2yvkB1 GLY 211 H 0.01 0.25 -0.37 -0.55 8.43 7.77 2yvkB1 GLY 211 HA2 0.15 0.05 0.62 -0.51 4.01 4.32 2yvkB1 GLY 211 HA3 0.24 -0.06 0.33 -0.51 4.01 4.01 2yvkB1 GLY 212 H -0.03 0.42 -0.55 -0.55 8.43 7.73 2yvkB1 GLY 212 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 2yvkB1 GLY 212 HA3 -0.02 0.00 0.46 -0.51 4.01 3.94 2yvkB1 ILE 213 H -0.06 0.56 -0.06 -0.55 8.25 8.14 2yvkB1 ILE 213 HA -0.10 0.12 0.65 -0.75 4.18 4.11 2yvkB1 ILE 213 HB -0.14 -0.09 -0.09 -0.04 1.89 1.53 2yvkB1 ILE 213 HG12 -0.07 0.02 -0.27 -0.04 1.49 1.13 2yvkB1 ILE 213 HG13 -0.35 -0.15 -0.10 -0.04 1.21 0.57 2yvkB1 ILE 213 HG23 -0.21 0.00 -0.18 -0.04 0.93 0.50 2yvkB1 ILE 213 HD13 -0.11 0.02 -0.15 -0.04 0.88 0.60 2yvkB1 ASP 214 H -0.15 0.21 0.12 -0.55 8.40 8.03 2yvkB1 ASP 214 HA -0.16 0.08 0.58 -0.75 4.63 4.37 2yvkB1 ASP 214 HB2 -0.22 0.24 0.29 -0.04 2.71 2.98 2yvkB1 ASP 214 HB3 -0.44 -0.04 0.03 -0.04 2.70 2.21 2yvkB1 VAL 215 H -0.12 0.28 0.19 -0.55 8.24 8.04 2yvkB1 VAL 215 HA -0.14 0.36 1.02 -0.75 4.13 4.61 2yvkB1 VAL 215 HB -0.13 -0.03 -0.28 -0.04 2.12 1.64 2yvkB1 VAL 215 HG13 -0.07 0.05 -0.03 -0.04 0.97 0.87 2yvkB1 VAL 215 HG23 -0.08 -0.04 -0.30 -0.04 0.95 0.50 2yvkB1 THR 216 H -0.34 0.74 0.38 -0.55 8.28 8.52 2yvkB1 THR 216 HA -0.10 0.16 1.01 -0.75 4.39 4.70 2yvkB1 THR 216 HB -1.05 0.00 0.05 -0.04 4.32 3.28 2yvkB1 THR 216 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.00 2yvkB1 LEU 217 H -0.03 0.16 0.15 -0.55 8.37 8.10 2yvkB1 LEU 217 HA -0.00 0.23 0.72 -0.75 4.35 4.55 2yvkB1 LEU 217 HB2 0.00 0.03 0.05 -0.04 1.64 1.68 2yvkB1 LEU 217 HB3 0.01 0.00 0.09 -0.04 1.64 1.70 2yvkB1 LEU 217 HG 0.02 -0.06 -0.16 -0.04 1.64 1.40 2yvkB1 LEU 217 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 2yvkB1 LEU 217 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 2yvkB1 ILE 218 H 0.03 0.51 0.28 -0.55 8.25 8.52 2yvkB1 ILE 218 HA 0.04 0.13 0.56 -0.75 4.18 4.16 2yvkB1 ILE 218 HB 0.05 -0.07 0.04 -0.04 1.89 1.87 2yvkB1 ILE 218 HG12 0.07 0.05 -0.38 -0.04 1.49 1.20 2yvkB1 ILE 218 HG13 0.04 -0.04 -0.42 -0.04 1.21 0.75 2yvkB1 ILE 218 HG23 0.14 0.03 -0.37 -0.04 0.93 0.70 2yvkB1 ILE 218 HD13 0.03 -0.01 -0.24 -0.04 0.88 0.62 2yvkB1 THR 219 H 0.02 0.18 0.14 -0.55 8.28 8.07 2yvkB1 THR 219 HA 0.02 0.07 0.64 -0.75 4.39 4.36 2yvkB1 THR 219 HB 0.01 -0.06 0.18 -0.04 4.32 4.41 2yvkB1 THR 219 HG23 0.01 0.06 0.05 -0.04 1.22 1.29 2yvkB1 ASP 220 H 0.01 0.16 0.23 -0.55 8.40 8.26 2yvkB1 ASP 220 HA 0.02 0.16 0.51 -0.75 4.63 4.56 2yvkB1 ASP 220 HB2 0.01 0.07 0.16 -0.04 2.71 2.91 2yvkB1 ASP 220 HB3 0.02 0.09 0.11 -0.04 2.70 2.87 2yvkB1 SER 221 H 0.01 0.08 -0.01 -0.55 8.46 8.00 2yvkB1 SER 221 HA 0.01 0.11 0.40 -0.75 4.49 4.26 2yvkB1 SER 221 HB2 0.01 0.09 0.09 -0.04 3.95 4.09 2yvkB1 SER 221 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 2yvkB1 MET 222 H 0.02 0.15 -0.84 -0.55 8.47 7.25 2yvkB1 MET 222 HA 0.03 0.14 0.55 -0.75 4.52 4.49 2yvkB1 MET 222 HB2 0.03 0.18 -0.03 -0.04 2.15 2.29 2yvkB1 MET 222 HB3 0.04 0.05 0.04 -0.04 2.03 2.12 2yvkB1 MET 222 HG2 0.01 0.08 -0.04 -0.04 2.63 2.64 2yvkB1 MET 222 HG3 0.01 -0.16 -0.09 -0.04 2.56 2.29 2yvkB1 MET 222 HE3 0.01 0.03 0.01 -0.04 2.10 2.10 2yvkB1 ALA 223 H 0.02 0.45 -0.26 -0.55 8.40 8.06 2yvkB1 ALA 223 HA -0.03 0.07 0.28 -0.75 4.34 3.91 2yvkB1 ALA 223 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 2yvkB1 ALA 224 H 0.05 0.15 -0.09 -0.55 8.40 7.96 2yvkB1 ALA 224 HA 0.12 0.11 0.36 -0.75 4.34 4.17 2yvkB1 ALA 224 HB3 0.18 0.02 0.07 -0.04 1.41 1.63 2yvkB1 HIS 225 H 0.13 0.12 -0.19 -0.55 8.41 7.92 2yvkB1 HIS 225 HA 0.00 0.04 0.38 -0.75 4.63 4.30 2yvkB1 HIS 225 HB2 0.00 -0.03 0.11 -0.04 3.26 3.31 2yvkB1 HIS 225 HB3 -0.02 0.08 0.06 -0.04 3.20 3.27 2yvkB1 HIS 225 HD2 0.01 0.00 0.05 -0.04 6.97 6.98 2yvkB1 HIS 225 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 2yvkB1 THR 226 H -0.07 0.49 -0.39 -0.55 8.28 7.76 2yvkB1 THR 226 HA -0.24 0.02 0.56 -0.75 4.39 3.97 2yvkB1 THR 226 HB -0.15 0.12 0.08 -0.04 4.32 4.33 2yvkB1 THR 226 HG23 -0.46 -0.01 -0.18 -0.04 1.22 0.53 2yvkB1 MET 227 H -0.33 0.58 0.08 -0.55 8.47 8.26 2yvkB1 MET 227 HA -0.39 -0.04 0.40 -0.75 4.52 3.74 2yvkB1 MET 227 HB2 -1.11 0.08 0.14 -0.04 2.15 1.21 2yvkB1 MET 227 HB3 -0.89 0.08 0.00 -0.04 2.03 1.18 2yvkB1 MET 227 HG2 -0.23 0.01 -0.05 -0.04 2.63 2.31 2yvkB1 MET 227 HG3 -0.23 0.04 -0.06 -0.04 2.56 2.26 2yvkB1 MET 227 HE3 0.12 -0.01 -0.15 -0.04 2.10 2.01 2yvkB1 LYS 228 H -0.48 0.28 -0.33 -0.55 8.42 7.34 2yvkB1 LYS 228 HA -0.25 0.16 0.55 -0.75 4.32 4.04 2yvkB1 LYS 228 HB2 0.09 -0.01 0.05 -0.04 1.87 1.96 2yvkB1 LYS 228 HB3 -0.17 -0.01 0.15 -0.04 1.79 1.72 2yvkB1 LYS 228 HG2 -0.04 0.05 -0.19 -0.04 1.46 1.23 2yvkB1 LYS 228 HG3 0.11 -0.02 -0.02 -0.04 1.46 1.49 2yvkB1 LYS 228 HD2 -0.01 -0.06 0.00 -0.04 1.69 1.58 2yvkB1 LYS 228 HD3 -0.17 0.03 -0.07 -0.04 1.68 1.43 2yvkB1 LYS 228 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 2yvkB1 LYS 228 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 2yvkB1 GLU 229 H -0.37 0.49 0.11 -0.55 8.60 8.28 2yvkB1 GLU 229 HA -0.18 0.02 0.43 -0.75 4.29 3.80 2yvkB1 GLU 229 HB2 -0.67 0.06 0.23 -0.04 2.09 1.67 2yvkB1 GLU 229 HB3 -0.31 -0.03 0.14 -0.04 1.99 1.76 2yvkB1 GLU 229 HG2 -0.09 -0.07 0.00 -0.04 2.34 2.15 2yvkB1 GLU 229 HG3 -0.10 0.03 -0.04 -0.04 2.34 2.18 2yvkB1 LYS 230 H -0.29 0.45 -0.17 -0.55 8.42 7.85 2yvkB1 LYS 230 HA -0.16 0.13 0.71 -0.75 4.32 4.25 2yvkB1 LYS 230 HB2 -0.51 0.17 0.01 -0.04 1.87 1.50 2yvkB1 LYS 230 HB3 -0.44 -0.04 0.02 -0.04 1.79 1.30 2yvkB1 LYS 230 HG2 -0.28 -0.08 -0.01 -0.04 1.46 1.06 2yvkB1 LYS 230 HG3 -0.60 -0.08 -0.05 -0.04 1.46 0.70 2yvkB1 LYS 230 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.58 2yvkB1 LYS 230 HD3 -0.10 0.11 -0.21 -0.04 1.68 1.44 2yvkB1 LYS 230 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.78 2yvkB1 LYS 230 HE3 0.07 -0.04 -0.07 -0.04 2.99 2.92 2yvkB1 GLN 231 H -0.22 0.15 -0.56 -0.55 8.47 7.28 2yvkB1 GLN 231 HA -0.16 0.21 0.42 -0.75 4.36 4.08 2yvkB1 GLN 231 HB2 -0.08 0.07 -0.22 -0.04 2.15 1.87 2yvkB1 GLN 231 HB3 -0.06 -0.05 0.21 -0.04 2.02 2.07 2yvkB1 GLN 231 HG2 -0.09 0.16 -0.08 -0.04 2.40 2.35 2yvkB1 GLN 231 HG3 -0.05 -0.11 -0.03 -0.04 2.39 2.17 2yvkB1 GLN 231 HE21 -0.01 -0.03 0.04 -0.04 6.97 6.93 2yvkB1 GLN 231 HE22 -0.02 -0.05 0.04 -0.04 7.69 7.62 2yvkB1 ILE 232 H -0.26 0.03 -0.04 -0.55 8.25 7.43 2yvkB1 ILE 232 HA -0.15 0.04 0.43 -0.75 4.18 3.74 2yvkB1 ILE 232 HB -0.14 0.10 0.08 -0.04 1.89 1.88 2yvkB1 ILE 232 HG12 -0.22 -0.06 0.02 -0.04 1.49 1.19 2yvkB1 ILE 232 HG13 -0.11 0.08 -0.43 -0.04 1.21 0.71 2yvkB1 ILE 232 HG23 -0.37 -0.02 -0.15 -0.04 0.93 0.35 2yvkB1 ILE 232 HD13 -0.09 0.02 -0.10 -0.04 0.88 0.67 2yvkB1 SER 233 H -0.06 0.50 0.46 -0.55 8.46 8.83 2yvkB1 SER 233 HA -0.00 0.19 0.69 -0.75 4.49 4.62 2yvkB1 SER 233 HB2 0.05 -0.05 0.05 -0.04 3.95 3.96 2yvkB1 SER 233 HB3 0.06 0.01 0.15 -0.04 3.93 4.11 2yvkB1 ALA 234 H -0.02 0.23 0.24 -0.55 8.40 8.31 2yvkB1 ALA 234 HA -0.01 0.21 0.48 -0.75 4.34 4.27 2yvkB1 ALA 234 HB3 0.17 0.02 -0.07 -0.04 1.41 1.48 2yvkB1 VAL 235 H -0.07 0.58 0.26 -0.55 8.24 8.47 2yvkB1 VAL 235 HA -0.01 0.24 1.05 -0.75 4.13 4.65 2yvkB1 VAL 235 HB -0.00 0.01 0.17 -0.04 2.12 2.25 2yvkB1 VAL 235 HG13 -0.07 -0.03 -0.24 -0.04 0.97 0.59 2yvkB1 VAL 235 HG23 0.08 -0.00 -0.21 -0.04 0.95 0.78 2yvkB1 ILE 236 H 0.02 0.58 0.30 -0.55 8.25 8.59 2yvkB1 ILE 236 HA -0.08 0.39 1.19 -0.75 4.18 4.92 2yvkB1 ILE 236 HB 0.33 0.02 -0.13 -0.04 1.89 2.07 2yvkB1 ILE 236 HG12 0.01 -0.11 -0.12 -0.04 1.49 1.23 2yvkB1 ILE 236 HG13 0.12 0.03 -0.07 -0.04 1.21 1.26 2yvkB1 ILE 236 HG23 0.13 -0.01 -0.04 -0.04 0.93 0.97 2yvkB1 ILE 236 HD13 0.12 0.03 -0.11 -0.04 0.88 0.88 2yvkB1 VAL 237 H -0.14 0.80 0.51 -0.55 8.24 8.87 2yvkB1 VAL 237 HA -0.02 0.07 0.95 -0.75 4.13 4.38 2yvkB1 VAL 237 HB 0.04 -0.14 0.15 -0.04 2.12 2.12 2yvkB1 VAL 237 HG13 -0.04 -0.04 -0.21 -0.04 0.97 0.65 2yvkB1 VAL 237 HG23 -0.04 0.08 -0.05 -0.04 0.95 0.90 2yvkB1 GLY 238 H 0.02 0.02 0.21 -0.55 8.43 8.13 2yvkB1 GLY 238 HA2 -0.01 0.49 0.90 -0.51 4.01 4.88 2yvkB1 GLY 238 HA3 0.01 -0.12 0.54 -0.51 4.01 3.93 2yvkB1 ALA 239 H -0.02 0.24 0.30 -0.55 8.40 8.38 2yvkB1 ALA 239 HA 0.01 0.03 0.54 -0.75 4.34 4.16 2yvkB1 ALA 239 HB3 -0.10 0.06 -0.15 -0.04 1.41 1.17 2yvkB1 ASP 240 H -0.05 0.66 0.42 -0.55 8.40 8.89 2yvkB1 ASP 240 HA -0.07 0.06 0.98 -0.75 4.63 4.84 2yvkB1 ASP 240 HB2 -0.26 0.17 -0.05 -0.04 2.71 2.53 2yvkB1 ASP 240 HB3 -0.29 -0.05 -0.04 -0.04 2.70 2.28 2yvkB1 ARG 241 H -0.13 0.22 0.22 -0.55 8.46 8.22 2yvkB1 ARG 241 HA -0.16 0.35 0.53 -0.75 4.34 4.30 2yvkB1 ARG 241 HB2 -0.15 0.23 -0.02 -0.04 1.90 1.92 2yvkB1 ARG 241 HB3 -0.14 -0.11 0.03 -0.04 1.80 1.54 2yvkB1 ARG 241 HG2 -0.10 -0.01 -0.19 -0.04 1.67 1.33 2yvkB1 ARG 241 HG3 -0.10 0.03 0.11 -0.04 1.67 1.67 2yvkB1 ARG 241 HD2 -0.08 -0.08 -0.05 -0.04 3.22 2.96 2yvkB1 ARG 241 HD3 -0.06 -0.06 -0.03 -0.04 3.22 3.03 2yvkB1 ILE 242 H -0.25 0.49 0.25 -0.55 8.25 8.19 2yvkB1 ILE 242 HA -0.18 0.23 0.94 -0.75 4.18 4.42 2yvkB1 ILE 242 HB -0.89 -0.05 0.02 -0.04 1.89 0.92 2yvkB1 ILE 242 HG12 -0.31 0.03 -0.19 -0.04 1.49 0.98 2yvkB1 ILE 242 HG13 -0.44 -0.12 -0.37 -0.04 1.21 0.24 2yvkB1 ILE 242 HG23 -0.23 0.08 -0.22 -0.04 0.93 0.52 2yvkB1 ILE 242 HD13 -0.92 0.01 -0.24 -0.04 0.88 -0.32 2yvkB1 ALA 243 H -0.06 0.72 0.16 -0.55 8.40 8.68 2yvkB1 ALA 243 HA -0.02 0.23 0.53 -0.75 4.34 4.34 2yvkB1 ALA 243 HB3 0.00 -0.03 -0.19 -0.04 1.41 1.15 2yvkB1 LYS 244 H 0.02 0.72 0.22 -0.55 8.42 8.82 2yvkB1 LYS 244 HA 0.09 0.03 0.29 -0.75 4.32 3.97 2yvkB1 LYS 244 HB2 0.01 0.09 0.11 -0.04 1.87 2.05 2yvkB1 LYS 244 HB3 0.02 0.03 0.09 -0.04 1.79 1.89 2yvkB1 LYS 244 HG2 0.04 -0.08 0.08 -0.04 1.46 1.46 2yvkB1 LYS 244 HG3 0.02 -0.01 0.11 -0.04 1.46 1.54 2yvkB1 LYS 244 HD2 0.00 0.16 0.02 -0.04 1.69 1.83 2yvkB1 LYS 244 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.57 2yvkB1 LYS 244 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2yvkB1 LYS 244 HE3 0.02 -0.03 0.02 -0.04 2.99 2.97 2yvkB1 ASN 245 H 0.06 -0.04 -0.60 -0.55 8.53 7.39 2yvkB1 ASN 245 HA 0.04 0.18 0.86 -0.75 4.76 5.08 2yvkB1 ASN 245 HB2 0.05 -0.04 0.17 -0.04 2.88 3.03 2yvkB1 ASN 245 HB3 0.06 0.16 0.07 -0.04 2.79 3.03 2yvkB1 ASN 245 HD21 0.13 -0.20 0.10 -0.04 7.03 7.02 2yvkB1 ASN 245 HD22 0.24 0.09 0.05 -0.04 7.74 8.08 2yvkB1 GLY 246 H 0.06 0.56 -0.17 -0.55 8.43 8.33 2yvkB1 GLY 246 HA2 -0.10 0.10 0.22 -0.51 4.01 3.72 2yvkB1 GLY 246 HA3 -0.00 0.21 0.83 -0.51 4.01 4.53 2yvkB1 ASP 247 H 0.10 -0.03 -0.16 -0.55 8.40 7.77 2yvkB1 ASP 247 HA 0.02 0.20 0.50 -0.75 4.63 4.60 2yvkB1 ASP 247 HB2 0.02 -0.08 0.15 -0.04 2.71 2.75 2yvkB1 ASP 247 HB3 -0.02 0.08 -0.01 -0.04 2.70 2.70 2yvkB1 THR 248 H -0.02 0.56 0.32 -0.55 8.28 8.60 2yvkB1 THR 248 HA -0.08 0.30 1.28 -0.75 4.39 5.14 2yvkB1 THR 248 HB -0.03 -0.02 -0.05 -0.04 4.32 4.18 2yvkB1 THR 248 HG23 -0.10 0.11 -0.10 -0.04 1.22 1.09 2yvkB1 ALA 249 H -0.08 0.76 0.39 -0.55 8.40 8.92 2yvkB1 ALA 249 HA -0.00 0.35 0.95 -0.75 4.34 4.88 2yvkB1 ALA 249 HB3 -0.10 -0.01 0.08 -0.04 1.41 1.34 2yvkB1 ASN 250 H 0.12 0.40 0.29 -0.55 8.53 8.79 2yvkB1 ASN 250 HA 0.16 -0.00 0.70 -0.75 4.76 4.86 2yvkB1 ASN 250 HB2 0.08 0.10 -0.22 -0.04 2.88 2.80 2yvkB1 ASN 250 HB3 0.13 0.01 -0.05 -0.04 2.79 2.84 2yvkB1 ASN 250 HD21 0.08 -0.06 -0.03 -0.04 7.03 6.98 2yvkB1 ASN 250 HD22 0.13 0.02 -0.03 -0.04 7.74 7.81 2yvkB1 LYS 251 H 0.15 0.07 0.10 -0.55 8.42 8.19 2yvkB1 LYS 251 HA -0.15 0.28 0.49 -0.75 4.32 4.19 2yvkB1 LYS 251 HB2 0.02 -0.04 0.14 -0.04 1.87 1.95 2yvkB1 LYS 251 HB3 0.04 -0.08 -0.00 -0.04 1.79 1.71 2yvkB1 LYS 251 HG2 -0.04 -0.13 0.03 -0.04 1.46 1.28 2yvkB1 LYS 251 HG3 -0.06 0.29 -0.11 -0.04 1.46 1.54 2yvkB1 LYS 251 HD2 -0.17 0.04 0.08 -0.04 1.69 1.60 2yvkB1 LYS 251 HD3 -0.33 0.08 0.27 -0.04 1.68 1.65 2yvkB1 LYS 251 HE2 -0.08 -0.13 0.11 -0.04 2.99 2.85 2yvkB1 LYS 251 HE3 -0.10 -0.06 0.08 -0.04 2.99 2.87 2yvkB1 ILE 252 H -0.22 0.42 0.00 -0.55 8.25 7.90 2yvkB1 ILE 252 HA 0.02 -0.09 0.26 -0.75 4.18 3.62 2yvkB1 ILE 252 HB -0.13 0.03 -0.29 -0.04 1.89 1.45 2yvkB1 ILE 252 HG12 -0.08 0.15 -0.03 -0.04 1.49 1.49 2yvkB1 ILE 252 HG13 -0.01 -0.09 -0.20 -0.04 1.21 0.86 2yvkB1 ILE 252 HG23 -0.13 0.03 0.08 -0.04 0.93 0.87 2yvkB1 ILE 252 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 2yvkB1 GLY 253 H 0.07 0.06 0.09 -0.55 8.43 8.11 2yvkB1 GLY 253 HA2 0.04 0.05 0.35 -0.51 4.01 3.94 2yvkB1 GLY 253 HA3 0.03 0.25 0.83 -0.51 4.01 4.62 2yvkB1 THR 254 H 0.09 0.59 -0.23 -0.55 8.28 8.19 2yvkB1 THR 254 HA 0.19 0.08 0.29 -0.75 4.39 4.19 2yvkB1 THR 254 HB 0.16 -0.03 -0.03 -0.04 4.32 4.37 2yvkB1 THR 254 HG23 0.34 0.02 -0.15 -0.04 1.22 1.40 2yvkB1 TYR 255 H 0.20 0.05 -0.25 -0.55 8.29 7.73 2yvkB1 TYR 255 HA -0.09 0.12 0.36 -0.75 4.56 4.19 2yvkB1 TYR 255 HB2 -0.00 -0.03 -0.22 -0.04 3.06 2.76 2yvkB1 TYR 255 HB3 0.00 -0.09 -0.01 -0.04 2.98 2.84 2yvkB1 TYR 255 HD2 -0.04 -0.07 0.06 -0.04 7.15 7.06 2yvkB1 TYR 255 HE2 -0.03 -0.00 0.06 -0.04 6.85 6.83 2yvkB1 GLY 256 H 0.03 0.12 -0.32 -0.55 8.43 7.70 2yvkB1 GLY 256 HA2 -0.26 0.10 0.49 -0.51 4.01 3.83 2yvkB1 GLY 256 HA3 -0.07 0.04 0.30 -0.51 4.01 3.76 2yvkB1 LEU 257 H 0.02 0.38 -0.17 -0.55 8.37 8.06 2yvkB1 LEU 257 HA 0.05 0.05 0.45 -0.75 4.35 4.13 2yvkB1 LEU 257 HB2 0.14 -0.01 0.08 -0.04 1.64 1.81 2yvkB1 LEU 257 HB3 0.37 0.09 -0.05 -0.04 1.64 2.01 2yvkB1 LEU 257 HG 0.15 0.06 -0.06 -0.04 1.64 1.75 2yvkB1 LEU 257 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.89 2yvkB1 LEU 257 HD23 0.14 -0.01 -0.18 -0.04 0.89 0.80 2yvkB1 ALA 258 H -0.24 0.51 -0.07 -0.55 8.40 8.06 2yvkB1 ALA 258 HA -0.90 0.11 0.41 -0.75 4.34 3.21 2yvkB1 ALA 258 HB3 -0.87 0.03 0.07 -0.04 1.41 0.59 2yvkB1 ILE 259 H -0.25 0.35 -0.23 -0.55 8.25 7.58 2yvkB1 ILE 259 HA -0.13 0.07 0.50 -0.75 4.18 3.86 2yvkB1 ILE 259 HB -0.30 0.07 0.18 -0.04 1.89 1.79 2yvkB1 ILE 259 HG12 -0.14 -0.00 0.06 -0.04 1.49 1.37 2yvkB1 ILE 259 HG13 -0.19 -0.03 0.04 -0.04 1.21 0.99 2yvkB1 ILE 259 HG23 -0.14 -0.00 -0.10 -0.04 0.93 0.65 2yvkB1 ILE 259 HD13 -0.57 0.00 0.03 -0.04 0.88 0.30 2yvkB1 LEU 260 H -0.07 0.26 -0.41 -0.55 8.37 7.60 2yvkB1 LEU 260 HA 0.02 0.02 0.45 -0.75 4.35 4.09 2yvkB1 LEU 260 HB2 0.03 0.11 0.27 -0.04 1.64 2.01 2yvkB1 LEU 260 HB3 0.13 0.02 -0.06 -0.04 1.64 1.68 2yvkB1 LEU 260 HG 0.16 -0.03 0.04 -0.04 1.64 1.77 2yvkB1 LEU 260 HD13 -0.01 0.04 0.01 -0.04 0.93 0.93 2yvkB1 LEU 260 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.82 2yvkB1 ALA 261 H 0.03 0.59 -0.08 -0.55 8.40 8.39 2yvkB1 ALA 261 HA 0.14 0.01 0.35 -0.75 4.34 4.09 2yvkB1 ALA 261 HB3 0.15 0.10 0.05 -0.04 1.41 1.67 2yvkB1 ASN 262 H -0.02 0.43 -0.17 -0.55 8.53 8.22 2yvkB1 ASN 262 HA 0.01 0.07 0.38 -0.75 4.76 4.47 2yvkB1 ASN 262 HB2 -0.03 0.05 0.15 -0.04 2.88 3.01 2yvkB1 ASN 262 HB3 -0.05 0.04 0.16 -0.04 2.79 2.90 2yvkB1 ASN 262 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.95 2yvkB1 ASN 262 HD22 -0.00 0.05 0.04 -0.04 7.74 7.78 2yvkB1 ALA 263 H -0.03 0.37 -0.24 -0.55 8.40 7.95 2yvkB1 ALA 263 HA -0.10 -0.00 0.40 -0.75 4.34 3.87 2yvkB1 ALA 263 HB3 -0.20 0.01 0.12 -0.04 1.41 1.30 2yvkB1 PHE 264 H 0.13 0.42 -0.25 -0.55 8.34 8.09 2yvkB1 PHE 264 HA -0.02 0.05 0.59 -0.75 4.62 4.48 2yvkB1 PHE 264 HB2 -0.02 0.06 0.06 -0.04 3.15 3.20 2yvkB1 PHE 264 HB3 -0.03 0.05 0.06 -0.04 3.06 3.09 2yvkB1 PHE 264 HD2 -0.03 0.14 -0.01 -0.04 7.28 7.33 2yvkB1 PHE 264 HE2 -0.04 -0.10 -0.01 -0.04 7.38 7.19 2yvkB1 PHE 264 HZ -0.03 -0.08 -0.06 -0.04 7.32 7.11 2yvkB1 ASP 265 H 0.04 0.25 -0.81 -0.55 8.40 7.34 2yvkB1 ASP 265 HA 0.03 -0.02 0.32 -0.75 4.63 4.21 2yvkB1 ASP 265 HB2 0.02 -0.02 -0.08 -0.04 2.71 2.59 2yvkB1 ASP 265 HB3 0.04 0.10 0.07 -0.04 2.70 2.87 2yvkB1 ILE 266 H 0.08 0.74 -0.10 -0.55 8.25 8.43 2yvkB1 ILE 266 HA 0.02 0.25 0.80 -0.75 4.18 4.50 2yvkB1 ILE 266 HB 0.06 -0.19 0.01 -0.04 1.89 1.73 2yvkB1 ILE 266 HG12 0.00 0.17 -0.08 -0.04 1.49 1.54 2yvkB1 ILE 266 HG13 0.09 0.09 -0.36 -0.04 1.21 1.00 2yvkB1 ILE 266 HG23 -0.01 0.08 -0.34 -0.04 0.93 0.62 2yvkB1 ILE 266 HD13 -0.12 -0.05 -0.10 -0.04 0.88 0.58 2yvkB1 PRO 267 HA -0.11 -0.01 0.44 -0.51 4.44 4.25 2yvkB1 PRO 267 HB2 -0.87 -0.02 -0.04 -0.04 2.28 1.31 2yvkB1 PRO 267 HB3 -0.13 0.03 0.10 -0.04 2.02 1.98 2yvkB1 PRO 267 HG2 -0.11 -0.06 0.20 -0.04 2.03 2.02 2yvkB1 PRO 267 HG3 0.02 0.05 0.13 -0.04 2.03 2.19 2yvkB1 PRO 267 HD2 -0.00 0.33 0.36 -0.04 3.68 4.33 2yvkB1 PRO 267 HD3 -0.00 0.14 0.20 -0.04 3.65 3.95 2yvkB1 PHE 268 H -0.06 0.12 0.27 -0.55 8.34 8.12 2yvkB1 PHE 268 HA -0.14 0.19 1.00 -0.75 4.62 4.92 2yvkB1 PHE 268 HB2 -0.04 0.08 0.14 -0.04 3.15 3.29 2yvkB1 PHE 268 HB3 -0.03 0.04 0.36 -0.04 3.06 3.40 2yvkB1 PHE 268 HD2 0.02 0.01 -0.13 -0.04 7.28 7.14 2yvkB1 PHE 268 HE2 0.04 -0.08 -0.19 -0.04 7.38 7.11 2yvkB1 PHE 268 HZ 0.05 -0.14 -0.09 -0.04 7.32 7.10 2yvkB1 PHE 269 H -0.37 0.99 0.49 -0.55 8.34 8.90 2yvkB1 PHE 269 HA 0.01 0.28 1.24 -0.75 4.62 5.39 2yvkB1 PHE 269 HB2 -0.02 -0.03 0.09 -0.04 3.15 3.15 2yvkB1 PHE 269 HB3 -0.02 -0.01 -0.08 -0.04 3.06 2.91 2yvkB1 PHE 269 HD2 0.10 0.02 -0.11 -0.04 7.28 7.25 2yvkB1 PHE 269 HE2 0.06 0.11 -0.21 -0.04 7.38 7.30 2yvkB1 PHE 269 HZ 0.03 0.04 -0.08 -0.04 7.32 7.27 2yvkB1 VAL 270 H 0.16 0.76 0.48 -0.55 8.24 9.09 2yvkB1 VAL 270 HA -0.02 0.27 1.10 -0.75 4.13 4.73 2yvkB1 VAL 270 HB 0.03 -0.02 0.15 -0.04 2.12 2.24 2yvkB1 VAL 270 HG13 -0.03 0.02 -0.26 -0.04 0.97 0.65 2yvkB1 VAL 270 HG23 0.16 -0.01 -0.12 -0.04 0.95 0.93 2yvkB1 ALA 271 H -0.01 0.73 0.43 -0.55 8.40 8.99 2yvkB1 ALA 271 HA -0.01 0.24 1.09 -0.75 4.34 4.91 2yvkB1 ALA 271 HB3 -0.03 -0.02 -0.10 -0.04 1.41 1.22 2yvkB1 ALA 272 H 0.03 0.80 0.27 -0.55 8.40 8.95 2yvkB1 ALA 272 HA -0.01 -0.02 0.50 -0.75 4.34 4.06 2yvkB1 ALA 272 HB3 -0.10 0.02 -0.11 -0.04 1.41 1.18 2yvkB1 PRO 273 HA 0.02 0.03 0.60 -0.51 4.44 4.58 2yvkB1 PRO 273 HB2 -0.07 -0.05 0.14 -0.04 2.28 2.26 2yvkB1 PRO 273 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 2yvkB1 PRO 273 HG2 -0.11 -0.07 -0.01 -0.04 2.03 1.79 2yvkB1 PRO 273 HG3 -0.06 0.09 0.07 -0.04 2.03 2.10 2yvkB1 PRO 273 HD2 -0.04 0.10 0.22 -0.04 3.68 3.92 2yvkB1 PRO 273 HD3 -0.01 0.17 0.14 -0.04 3.65 3.90 2yvkB1 LEU 274 H -0.06 0.14 0.20 -0.55 8.37 8.11 2yvkB1 LEU 274 HA 0.09 0.14 0.40 -0.75 4.35 4.22 2yvkB1 LEU 274 HB2 -0.09 -0.04 0.16 -0.04 1.64 1.62 2yvkB1 LEU 274 HB3 0.05 0.09 -0.02 -0.04 1.64 1.72 2yvkB1 LEU 274 HG -0.91 0.08 0.02 -0.04 1.64 0.79 2yvkB1 LEU 274 HD13 -0.29 -0.01 0.08 -0.04 0.93 0.67 2yvkB1 LEU 274 HD23 -0.34 0.04 0.03 -0.04 0.89 0.58 2yvkB1 SER 275 H -0.25 0.03 -0.22 -0.55 8.46 7.48 2yvkB1 SER 275 HA -1.04 0.13 0.31 -0.75 4.49 3.15 2yvkB1 SER 275 HB2 -2.19 0.04 0.05 -0.04 3.95 1.80 2yvkB1 SER 275 HB3 -1.15 0.02 0.07 -0.04 3.93 2.83 2yvkB1 THR 276 H -0.08 0.39 -0.66 -0.55 8.28 7.38 2yvkB1 THR 276 HA -0.18 0.06 0.70 -0.75 4.39 4.22 2yvkB1 THR 276 HB -0.16 0.15 -0.12 -0.04 4.32 4.14 2yvkB1 THR 276 HG23 -0.16 0.00 -0.26 -0.04 1.22 0.76 2yvkB1 PHE 277 H 0.21 0.59 -0.15 -0.55 8.34 8.44 2yvkB1 PHE 277 HA -0.03 0.03 0.65 -0.75 4.62 4.51 2yvkB1 PHE 277 HB2 0.23 0.21 0.14 -0.04 3.15 3.69 2yvkB1 PHE 277 HB3 0.07 -0.04 -0.10 -0.04 3.06 2.96 2yvkB1 PHE 277 HD2 0.05 0.03 -0.08 -0.04 7.28 7.24 2yvkB1 PHE 277 HE2 -0.02 0.08 -0.24 -0.04 7.38 7.17 2yvkB1 PHE 277 HZ -0.03 0.02 -0.19 -0.04 7.32 7.07 2yvkB1 ASP 278 H 0.04 0.63 0.13 -0.55 8.40 8.65 2yvkB1 ASP 278 HA -0.03 0.14 0.82 -0.75 4.63 4.80 2yvkB1 ASP 278 HB2 -0.04 0.05 -0.09 -0.04 2.71 2.59 2yvkB1 ASP 278 HB3 -0.04 0.02 0.17 -0.04 2.70 2.81 2yvkB1 THR 279 H -0.15 0.24 -0.01 -0.55 8.28 7.82 2yvkB1 THR 279 HA -0.04 0.11 0.48 -0.75 4.39 4.19 2yvkB1 THR 279 HB -0.13 0.04 0.08 -0.04 4.32 4.26 2yvkB1 THR 279 HG23 -0.55 0.02 -0.08 -0.04 1.22 0.57 2yvkB1 LYS 280 H -0.05 0.04 -0.30 -0.55 8.42 7.56 2yvkB1 LYS 280 HA -0.03 0.25 0.81 -0.75 4.32 4.61 2yvkB1 LYS 280 HB2 -0.02 0.02 0.09 -0.04 1.87 1.93 2yvkB1 LYS 280 HB3 -0.03 0.01 -0.02 -0.04 1.79 1.72 2yvkB1 LYS 280 HG2 -0.02 -0.06 -0.02 -0.04 1.46 1.31 2yvkB1 LYS 280 HG3 -0.02 0.03 -0.21 -0.04 1.46 1.22 2yvkB1 LYS 280 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.62 2yvkB1 LYS 280 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2yvkB1 LYS 280 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2yvkB1 LYS 280 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.89 2yvkB1 VAL 281 H -0.02 0.23 -0.30 -0.55 8.24 7.61 2yvkB1 VAL 281 HA -0.01 0.16 0.74 -0.75 4.13 4.27 2yvkB1 VAL 281 HB -0.02 0.01 0.08 -0.04 2.12 2.14 2yvkB1 VAL 281 HG13 -0.02 -0.02 -0.22 -0.04 0.97 0.68 2yvkB1 VAL 281 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 2yvkB1 LYS 282 H -0.00 0.21 0.09 -0.55 8.42 8.16 2yvkB1 LYS 282 HA 0.01 0.13 0.37 -0.75 4.32 4.07 2yvkB1 LYS 282 HB2 0.01 -0.00 0.14 -0.04 1.87 1.97 2yvkB1 LYS 282 HB3 0.02 -0.02 -0.05 -0.04 1.79 1.70 2yvkB1 LYS 282 HG2 0.01 -0.00 0.00 -0.04 1.46 1.43 2yvkB1 LYS 282 HG3 0.01 0.06 -0.04 -0.04 1.46 1.44 2yvkB1 LYS 282 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 2yvkB1 LYS 282 HD3 0.00 0.02 0.00 -0.04 1.68 1.67 2yvkB1 LYS 282 HE2 -0.00 0.09 -0.00 -0.04 2.99 3.04 2yvkB1 LYS 282 HE3 0.00 -0.09 0.10 -0.04 2.99 2.95 2yvkB1 CYS 283 H 0.01 0.19 -0.01 -0.55 8.50 8.14 2yvkB1 CYS 283 HA 0.03 0.11 0.71 -0.75 4.58 4.68 2yvkB1 CYS 283 HB2 0.02 -0.09 0.12 -0.04 2.97 2.98 2yvkB1 CYS 283 HB3 0.04 0.17 -0.14 -0.04 2.97 3.00 2yvkB1 GLY 284 H 0.01 0.14 0.11 -0.55 8.43 8.14 2yvkB1 GLY 284 HA2 -0.03 0.15 0.27 -0.51 4.01 3.89 2yvkB1 GLY 284 HA3 -0.04 0.04 0.21 -0.51 4.01 3.71 2yvkB1 ALA 285 H -0.02 0.01 -0.31 -0.55 8.40 7.54 2yvkB1 ALA 285 HA -0.03 0.11 0.29 -0.75 4.34 3.97 2yvkB1 ALA 285 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 2yvkB1 ASP 286 H -0.01 0.27 -0.53 -0.55 8.40 7.58 2yvkB1 ASP 286 HA -0.01 0.19 0.67 -0.75 4.63 4.73 2yvkB1 ASP 286 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.66 2yvkB1 ASP 286 HB3 -0.01 0.03 0.11 -0.04 2.70 2.79 2yvkB1 ILE 287 H -0.03 0.52 -0.29 -0.55 8.25 7.90 2yvkB1 ILE 287 HA -0.04 0.14 0.61 -0.75 4.18 4.14 2yvkB1 ILE 287 HB -0.05 0.05 0.06 -0.04 1.89 1.92 2yvkB1 ILE 287 HG12 -0.05 0.03 -0.13 -0.04 1.49 1.30 2yvkB1 ILE 287 HG13 -0.04 -0.04 -0.05 -0.04 1.21 1.05 2yvkB1 ILE 287 HG23 -0.10 0.01 -0.19 -0.04 0.93 0.62 2yvkB1 ILE 287 HD13 -0.07 -0.04 -0.15 -0.04 0.88 0.58 2yvkB1 PRO 288 HA -0.01 0.04 0.38 -0.51 4.44 4.34 2yvkB1 PRO 288 HB2 -0.04 -0.08 -0.08 -0.04 2.28 2.03 2yvkB1 PRO 288 HB3 -0.01 0.04 -0.02 -0.04 2.02 1.99 2yvkB1 PRO 288 HG2 -0.02 0.05 0.00 -0.04 2.03 2.02 2yvkB1 PRO 288 HG3 -0.01 0.08 0.01 -0.04 2.03 2.06 2yvkB1 PRO 288 HD2 -0.06 0.09 0.12 -0.04 3.68 3.79 2yvkB1 PRO 288 HD3 -0.03 0.27 0.30 -0.04 3.65 4.15 2yvkB1 ILE 289 H 0.02 0.21 0.14 -0.55 8.25 8.07 2yvkB1 ILE 289 HA 0.04 0.06 0.79 -0.75 4.18 4.31 2yvkB1 ILE 289 HB 0.06 0.00 0.13 -0.04 1.89 2.04 2yvkB1 ILE 289 HG12 0.01 0.25 -0.10 -0.04 1.49 1.62 2yvkB1 ILE 289 HG13 0.04 -0.05 -0.07 -0.04 1.21 1.09 2yvkB1 ILE 289 HG23 0.11 -0.01 -0.09 -0.04 0.93 0.89 2yvkB1 ILE 289 HD13 0.03 -0.01 -0.30 -0.04 0.88 0.56 2yvkB1 GLU 290 H 0.18 0.08 0.11 -0.55 8.60 8.42 2yvkB1 GLU 290 HA 0.06 0.15 0.57 -0.75 4.29 4.32 2yvkB1 GLU 290 HB2 0.10 -0.01 0.12 -0.04 2.09 2.25 2yvkB1 GLU 290 HB3 0.37 -0.09 0.15 -0.04 1.99 2.38 2yvkB1 GLU 290 HG2 0.07 -0.07 -0.41 -0.04 2.34 1.90 2yvkB1 GLU 290 HG3 0.06 0.12 -0.05 -0.04 2.34 2.43 2yvkB1 GLU 291 H 0.04 0.28 0.20 -0.55 8.60 8.58 2yvkB1 GLU 291 HA -0.06 0.15 0.92 -0.75 4.29 4.55 2yvkB1 GLU 291 HB2 0.03 -0.00 0.16 -0.04 2.09 2.24 2yvkB1 GLU 291 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 2yvkB1 GLU 291 HG2 -0.12 -0.04 -0.20 -0.04 2.34 1.94 2yvkB1 GLU 291 HG3 0.04 0.03 -0.14 -0.04 2.34 2.23 2yvkB1 ARG 292 H -0.06 0.36 0.19 -0.55 8.46 8.40 2yvkB1 ARG 292 HA -0.00 0.19 0.84 -0.75 4.34 4.61 2yvkB1 ARG 292 HB2 -0.06 0.03 0.07 -0.04 1.90 1.90 2yvkB1 ARG 292 HB3 -0.03 -0.01 0.14 -0.04 1.80 1.86 2yvkB1 ARG 292 HG2 -0.00 0.08 -0.04 -0.04 1.67 1.67 2yvkB1 ARG 292 HG3 -0.02 -0.12 -0.13 -0.04 1.67 1.35 2yvkB1 ARG 292 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 2yvkB1 ARG 292 HD3 -0.09 -0.04 0.01 -0.04 3.22 3.06 2yvkB1 ASP 293 H -0.00 0.13 0.16 -0.55 8.40 8.14 2yvkB1 ASP 293 HA 0.01 0.10 0.43 -0.75 4.63 4.41 2yvkB1 ASP 293 HB2 0.01 0.07 0.17 -0.04 2.71 2.92 2yvkB1 ASP 293 HB3 -0.01 -0.02 0.11 -0.04 2.70 2.74 2yvkB1 PRO 294 HA -0.01 0.09 0.50 -0.51 4.44 4.52 2yvkB1 PRO 294 HB2 0.01 0.08 0.03 -0.04 2.28 2.36 2yvkB1 PRO 294 HB3 0.02 0.07 0.15 -0.04 2.02 2.22 2yvkB1 PRO 294 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 2yvkB1 PRO 294 HG3 0.02 0.08 0.11 -0.04 2.03 2.19 2yvkB1 PRO 294 HD2 0.01 0.05 0.25 -0.04 3.68 3.95 2yvkB1 PRO 294 HD3 0.01 0.19 0.18 -0.04 3.65 4.00 2yvkB1 GLU 295 H 0.00 0.15 -0.20 -0.55 8.60 8.00 2yvkB1 GLU 295 HA -0.00 0.07 0.30 -0.75 4.29 3.91 2yvkB1 GLU 295 HB2 -0.00 -0.01 -0.02 -0.04 2.09 2.02 2yvkB1 GLU 295 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.96 2yvkB1 GLU 295 HG2 0.00 -0.02 0.02 -0.04 2.34 2.31 2yvkB1 GLU 295 HG3 0.00 0.02 -0.01 -0.04 2.34 2.32 2yvkB1 GLU 296 H -0.01 0.29 -0.85 -0.55 8.60 7.48 2yvkB1 GLU 296 HA -0.02 0.05 0.34 -0.75 4.29 3.90 2yvkB1 GLU 296 HB2 -0.03 0.30 0.06 -0.04 2.09 2.38 2yvkB1 GLU 296 HB3 -0.04 -0.03 -0.00 -0.04 1.99 1.88 2yvkB1 GLU 296 HG2 -0.05 -0.11 -0.10 -0.04 2.34 2.05 2yvkB1 GLU 296 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.26 2yvkB1 VAL 297 H -0.02 0.39 -0.04 -0.55 8.24 8.02 2yvkB1 VAL 297 HA -0.02 0.07 0.53 -0.75 4.13 3.97 2yvkB1 VAL 297 HB -0.00 0.08 0.04 -0.04 2.12 2.19 2yvkB1 VAL 297 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.88 2yvkB1 VAL 297 HG23 -0.04 -0.02 -0.01 -0.04 0.95 0.84 2yvkB1 ARG 298 H -0.00 0.11 -0.25 -0.55 8.46 7.76 2yvkB1 ARG 298 HA 0.00 0.09 0.45 -0.75 4.34 4.13 2yvkB1 ARG 298 HB2 0.00 -0.04 -0.02 -0.04 1.90 1.80 2yvkB1 ARG 298 HB3 0.00 -0.01 -0.04 -0.04 1.80 1.71 2yvkB1 ARG 298 HG2 0.01 0.01 -0.13 -0.04 1.67 1.51 2yvkB1 ARG 298 HG3 0.01 -0.00 -0.14 -0.04 1.67 1.49 2yvkB1 ARG 298 HD2 0.01 -0.13 -0.06 -0.04 3.22 3.00 2yvkB1 ARG 298 HD3 0.01 0.09 -0.04 -0.04 3.22 3.23 2yvkB1 GLN 299 H -0.01 0.41 -0.30 -0.55 8.47 8.03 2yvkB1 GLN 299 HA -0.00 0.14 0.75 -0.75 4.36 4.49 2yvkB1 GLN 299 HB2 -0.00 -0.07 -0.26 -0.04 2.15 1.78 2yvkB1 GLN 299 HB3 -0.01 0.13 -0.08 -0.04 2.02 2.02 2yvkB1 GLN 299 HG2 -0.01 -0.04 -0.19 -0.04 2.40 2.12 2yvkB1 GLN 299 HG3 -0.01 0.05 -0.38 -0.04 2.39 2.01 2yvkB1 GLN 299 HE21 -0.01 0.02 -0.12 -0.04 6.97 6.82 2yvkB1 GLN 299 HE22 -0.01 -0.11 -0.26 -0.04 7.69 7.27 2yvkB1 ILE 300 H -0.01 0.44 0.14 -0.55 8.25 8.27 2yvkB1 ILE 300 HA -0.01 0.15 0.56 -0.75 4.18 4.12 2yvkB1 ILE 300 HB -0.01 0.11 0.11 -0.04 1.89 2.05 2yvkB1 ILE 300 HG12 -0.01 -0.05 -0.06 -0.04 1.49 1.32 2yvkB1 ILE 300 HG13 -0.01 -0.04 -0.06 -0.04 1.21 1.06 2yvkB1 ILE 300 HG23 -0.01 0.01 -0.27 -0.04 0.93 0.62 2yvkB1 ILE 300 HD13 -0.01 -0.02 -0.41 -0.04 0.88 0.40 2yvkB1 SER 301 H -0.02 0.22 0.11 -0.55 8.46 8.23 2yvkB1 SER 301 HA -0.02 0.07 0.33 -0.75 4.49 4.11 2yvkB1 SER 301 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.89 2yvkB1 SER 301 HB3 -0.02 0.04 0.19 -0.04 3.93 4.10 2yvkB1 GLY 302 H -0.01 -0.04 -0.72 -0.55 8.43 7.11 2yvkB1 GLY 302 HA2 -0.01 -0.06 0.32 -0.51 4.01 3.76 2yvkB1 GLY 302 HA3 -0.01 0.22 1.07 -0.51 4.01 4.78 2yvkB1 VAL 303 H -0.01 0.35 0.10 -0.55 8.24 8.13 2yvkB1 VAL 303 HA -0.00 0.25 1.19 -0.75 4.13 4.80 2yvkB1 VAL 303 HB -0.00 0.06 0.01 -0.04 2.12 2.15 2yvkB1 VAL 303 HG13 -0.00 -0.05 0.15 -0.04 0.97 1.02 2yvkB1 VAL 303 HG23 -0.00 0.03 -0.18 -0.04 0.95 0.75 2yvkB1 ARG 304 H -0.00 0.08 0.17 -0.55 8.46 8.16 2yvkB1 ARG 304 HA -0.00 0.11 0.51 -0.75 4.34 4.21 2yvkB1 ARG 304 HB2 -0.00 -0.05 0.19 -0.04 1.90 2.00 2yvkB1 ARG 304 HB3 -0.00 0.01 -0.07 -0.04 1.80 1.70 2yvkB1 ARG 304 HG2 0.00 -0.08 0.06 -0.04 1.67 1.61 2yvkB1 ARG 304 HG3 0.00 0.23 0.16 -0.04 1.67 2.02 2yvkB1 ARG 304 HD2 0.00 0.00 0.01 -0.04 3.22 3.20 2yvkB1 ARG 304 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 2yvkB1 THR 305 H -0.00 0.42 0.40 -0.55 8.28 8.56 2yvkB1 THR 305 HA -0.00 0.10 0.77 -0.75 4.39 4.50 2yvkB1 THR 305 HB -0.00 -0.08 0.12 -0.04 4.32 4.32 2yvkB1 THR 305 HG23 -0.00 0.01 -0.19 -0.04 1.22 1.00 2yvkB1 ALA 306 H 0.00 0.11 0.27 -0.55 8.40 8.23 2yvkB1 ALA 306 HA 0.00 0.09 0.55 -0.75 4.34 4.22 2yvkB1 ALA 306 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 2yvkB1 PRO 307 HA 0.00 0.04 0.54 -0.51 4.44 4.52 2yvkB1 PRO 307 HB2 0.00 -0.06 0.01 -0.04 2.28 2.20 2yvkB1 PRO 307 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 2yvkB1 PRO 307 HG2 0.01 0.01 0.10 -0.04 2.03 2.10 2yvkB1 PRO 307 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2yvkB1 PRO 307 HD2 0.00 0.15 0.24 -0.04 3.68 4.04 2yvkB1 PRO 307 HD3 0.00 0.13 0.10 -0.04 3.65 3.85 2yvkB1 SER 308 H 0.00 0.10 0.19 -0.55 8.46 8.20 2yvkB1 SER 308 HA 0.00 0.13 0.37 -0.75 4.49 4.24 2yvkB1 SER 308 HB2 0.00 -0.07 0.15 -0.04 3.95 3.99 2yvkB1 SER 308 HB3 0.00 0.04 -0.03 -0.04 3.93 3.90 2yvkB1 ASN 309 H 0.01 0.02 -0.15 -0.55 8.53 7.86 2yvkB1 ASN 309 HA 0.01 0.23 0.71 -0.75 4.76 4.95 2yvkB1 ASN 309 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 2yvkB1 ASN 309 HB3 0.01 -0.00 0.03 -0.04 2.79 2.78 2yvkB1 ASN 309 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.98 2yvkB1 ASN 309 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 2yvkB1 VAL 310 H 0.01 0.32 -0.45 -0.55 8.24 7.57 2yvkB1 VAL 310 HA 0.01 0.04 0.37 -0.75 4.13 3.80 2yvkB1 VAL 310 HB 0.01 -0.07 0.06 -0.04 2.12 2.08 2yvkB1 VAL 310 HG13 0.01 0.03 -0.18 -0.04 0.97 0.79 2yvkB1 VAL 310 HG23 0.01 0.03 0.03 -0.04 0.95 0.97 2yvkB1 PRO 311 HA 0.03 0.06 0.56 -0.51 4.44 4.58 2yvkB1 PRO 311 HB2 0.02 -0.03 0.03 -0.04 2.28 2.27 2yvkB1 PRO 311 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2yvkB1 PRO 311 HG2 0.01 -0.02 0.09 -0.04 2.03 2.07 2yvkB1 PRO 311 HG3 0.01 0.10 0.08 -0.04 2.03 2.19 2yvkB1 PRO 311 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 2yvkB1 PRO 311 HD3 0.01 0.14 0.27 -0.04 3.65 4.03 2yvkB1 VAL 312 H 0.05 0.19 0.20 -0.55 8.24 8.13 2yvkB1 VAL 312 HA 0.07 0.21 0.90 -0.75 4.13 4.55 2yvkB1 VAL 312 HB 0.03 0.01 -0.01 -0.04 2.12 2.11 2yvkB1 VAL 312 HG13 0.02 0.04 -0.30 -0.04 0.97 0.69 2yvkB1 VAL 312 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.73 2yvkB1 PHE 313 H 0.17 0.25 0.11 -0.55 8.34 8.31 2yvkB1 PHE 313 HA 0.01 0.13 0.82 -0.75 4.62 4.83 2yvkB1 PHE 313 HB2 0.01 0.02 0.03 -0.04 3.15 3.17 2yvkB1 PHE 313 HB3 0.01 -0.01 0.22 -0.04 3.06 3.23 2yvkB1 PHE 313 HD2 0.01 0.01 0.05 -0.04 7.28 7.31 2yvkB1 PHE 313 HE2 0.02 -0.01 0.00 -0.04 7.38 7.35 2yvkB1 PHE 313 HZ 0.02 -0.01 0.01 -0.04 7.32 7.30 2yvkB1 ASN 314 H -0.07 0.19 -0.02 -0.55 8.53 8.09 2yvkB1 ASN 314 HA -0.22 0.30 1.14 -0.75 4.76 5.22 2yvkB1 ASN 314 HB2 -0.05 -0.04 -0.11 -0.04 2.88 2.64 2yvkB1 ASN 314 HB3 -0.07 0.18 0.12 -0.04 2.79 2.98 2yvkB1 ASN 314 HD21 -0.07 -0.07 -0.07 -0.04 7.03 6.78 2yvkB1 ASN 314 HD22 -0.05 0.31 -0.26 -0.04 7.74 7.69 2yvkB1 PRO 315 HA -0.20 0.16 0.78 -0.51 4.44 4.67 2yvkB1 PRO 315 HB2 -0.17 0.10 0.11 -0.04 2.28 2.27 2yvkB1 PRO 315 HB3 -0.39 0.04 0.09 -0.04 2.02 1.71 2yvkB1 PRO 315 HG2 -0.36 -0.03 0.12 -0.04 2.03 1.72 2yvkB1 PRO 315 HG3 -0.84 0.03 0.05 -0.04 2.03 1.22 2yvkB1 PRO 315 HD2 -0.76 0.37 -0.13 -0.04 3.68 3.11 2yvkB1 PRO 315 HD3 -2.30 0.03 -0.23 -0.04 3.65 1.11 2yvkB1 ALA 316 H -0.09 0.73 0.40 -0.55 8.40 8.90 2yvkB1 ALA 316 HA -0.32 0.16 0.80 -0.75 4.34 4.22 2yvkB1 ALA 316 HB3 -0.39 -0.01 0.12 -0.04 1.41 1.10 2yvkB1 PHE 317 H -0.02 0.30 -0.03 -0.55 8.34 8.04 2yvkB1 PHE 317 HA -0.01 0.07 0.63 -0.75 4.62 4.56 2yvkB1 PHE 317 HB2 -0.03 -0.04 -0.04 -0.04 3.15 3.00 2yvkB1 PHE 317 HB3 -0.02 0.10 0.09 -0.04 3.06 3.19 2yvkB1 PHE 317 HD2 -0.02 -0.09 -0.34 -0.04 7.28 6.78 2yvkB1 PHE 317 HE2 -0.02 -0.05 -0.04 -0.04 7.38 7.23 2yvkB1 PHE 317 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 2yvkB1 ASP 318 H 0.15 0.42 0.18 -0.55 8.40 8.61 2yvkB1 ASP 318 HA 0.04 0.24 0.68 -0.75 4.63 4.84 2yvkB1 ASP 318 HB2 0.07 0.02 0.15 -0.04 2.71 2.92 2yvkB1 ASP 318 HB3 0.10 0.12 0.03 -0.04 2.70 2.91 2yvkB1 ILE 319 H -0.23 0.22 0.13 -0.55 8.25 7.82 2yvkB1 ILE 319 HA -0.07 0.32 1.05 -0.75 4.18 4.72 2yvkB1 ILE 319 HB -0.22 0.00 0.02 -0.04 1.89 1.66 2yvkB1 ILE 319 HG12 -0.06 0.02 -0.19 -0.04 1.49 1.21 2yvkB1 ILE 319 HG13 -0.05 -0.07 -0.50 -0.04 1.21 0.54 2yvkB1 ILE 319 HG23 -0.12 -0.04 -0.38 -0.04 0.93 0.35 2yvkB1 ILE 319 HD13 -0.06 -0.04 -0.28 -0.04 0.88 0.47 2yvkB1 THR 320 H -0.04 0.75 0.22 -0.55 8.28 8.67 2yvkB1 THR 320 HA 0.03 0.19 0.86 -0.75 4.39 4.72 2yvkB1 THR 320 HB 0.05 0.01 0.15 -0.04 4.32 4.50 2yvkB1 THR 320 HG23 -0.09 0.05 -0.17 -0.04 1.22 0.96 2yvkB1 PRO 321 HA -0.08 -0.07 0.47 -0.51 4.44 4.25 2yvkB1 PRO 321 HB2 -0.14 -0.04 0.03 -0.04 2.28 2.09 2yvkB1 PRO 321 HB3 -0.09 0.05 0.11 -0.04 2.02 2.04 2yvkB1 PRO 321 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 2yvkB1 PRO 321 HG3 0.07 0.11 0.09 -0.04 2.03 2.25 2yvkB1 PRO 321 HD2 0.16 0.12 0.33 -0.04 3.68 4.24 2yvkB1 PRO 321 HD3 -0.18 0.21 0.15 -0.04 3.65 3.79 2yvkB1 HIS 322 H -0.06 0.05 0.07 -0.55 8.41 7.93 2yvkB1 HIS 322 HA 0.05 0.20 0.27 -0.75 4.63 4.39 2yvkB1 HIS 322 HB2 0.31 0.11 0.18 -0.04 3.26 3.82 2yvkB1 HIS 322 HB3 0.07 -0.27 -0.19 -0.04 3.20 2.77 2yvkB1 HIS 322 HD2 0.08 -0.18 -0.01 -0.04 6.97 6.81 2yvkB1 HIS 322 HE1 0.07 0.03 -0.02 -0.04 7.75 7.78 2yvkB1 ASP 323 H -0.32 -0.06 -0.52 -0.55 8.40 6.95 2yvkB1 ASP 323 HA 0.21 0.24 0.57 -0.75 4.63 4.89 2yvkB1 ASP 323 HB2 -0.01 0.08 0.02 -0.04 2.71 2.76 2yvkB1 ASP 323 HB3 -0.02 0.00 0.05 -0.04 2.70 2.69 2yvkB1 LEU 324 H 0.01 0.42 -0.26 -0.55 8.37 7.99 2yvkB1 LEU 324 HA 0.01 0.19 0.68 -0.75 4.35 4.47 2yvkB1 LEU 324 HB2 -0.07 0.05 -0.01 -0.04 1.64 1.57 2yvkB1 LEU 324 HB3 -0.14 0.02 0.06 -0.04 1.64 1.54 2yvkB1 LEU 324 HG -0.02 -0.11 -0.06 -0.04 1.64 1.42 2yvkB1 LEU 324 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.71 2yvkB1 LEU 324 HD23 -0.03 0.04 -0.10 -0.04 0.89 0.76 2yvkB1 ILE 325 H 0.17 0.24 -0.54 -0.55 8.25 7.57 2yvkB1 ILE 325 HA 0.30 0.12 0.86 -0.75 4.18 4.71 2yvkB1 ILE 325 HB 0.22 0.14 0.16 -0.04 1.89 2.36 2yvkB1 ILE 325 HG12 0.21 -0.03 -0.19 -0.04 1.49 1.45 2yvkB1 ILE 325 HG13 0.10 -0.01 -0.19 -0.04 1.21 1.07 2yvkB1 ILE 325 HG23 0.19 -0.05 -0.10 -0.04 0.93 0.92 2yvkB1 ILE 325 HD13 0.03 -0.05 -0.08 -0.04 0.88 0.74 2yvkB1 SER 326 H 0.20 0.48 0.38 -0.55 8.46 8.98 2yvkB1 SER 326 HA 0.18 0.09 0.53 -0.75 4.49 4.54 2yvkB1 SER 326 HB2 -0.21 0.08 0.00 -0.04 3.95 3.78 2yvkB1 SER 326 HB3 0.08 0.00 0.12 -0.04 3.93 4.09 2yvkB1 GLY 327 H 0.38 0.15 0.03 -0.55 8.43 8.45 2yvkB1 GLY 327 HA2 0.36 0.22 0.51 -0.51 4.01 4.60 2yvkB1 GLY 327 HA3 0.32 0.06 0.42 -0.51 4.01 4.29 2yvkB1 ILE 328 H 0.19 0.48 0.26 -0.55 8.25 8.62 2yvkB1 ILE 328 HA 0.06 0.36 1.11 -0.75 4.18 4.95 2yvkB1 ILE 328 HB 0.10 -0.09 0.10 -0.04 1.89 1.96 2yvkB1 ILE 328 HG12 -0.10 0.02 -0.09 -0.04 1.49 1.27 2yvkB1 ILE 328 HG13 -0.22 -0.00 -0.21 -0.04 1.21 0.73 2yvkB1 ILE 328 HG23 0.11 -0.02 -0.19 -0.04 0.93 0.79 2yvkB1 ILE 328 HD13 -0.40 -0.01 -0.07 -0.04 0.88 0.36 2yvkB1 ILE 329 H 0.01 0.74 0.47 -0.55 8.25 8.91 2yvkB1 ILE 329 HA -0.04 0.21 1.04 -0.75 4.18 4.64 2yvkB1 ILE 329 HB -0.06 -0.12 0.09 -0.04 1.89 1.76 2yvkB1 ILE 329 HG12 -0.23 0.03 -0.14 -0.04 1.49 1.11 2yvkB1 ILE 329 HG13 -0.19 0.03 -0.23 -0.04 1.21 0.77 2yvkB1 ILE 329 HG23 -0.09 0.01 -0.20 -0.04 0.93 0.62 2yvkB1 ILE 329 HD13 -0.17 -0.03 -0.25 -0.04 0.88 0.39 2yvkB1 THR 330 H -0.03 0.70 0.31 -0.55 8.28 8.71 2yvkB1 THR 330 HA 0.02 0.20 0.80 -0.75 4.39 4.66 2yvkB1 THR 330 HB -0.07 -0.28 0.21 -0.04 4.32 4.15 2yvkB1 THR 330 HG23 0.08 0.14 -0.18 -0.04 1.22 1.22 2yvkB1 GLU 331 H -0.05 0.03 0.17 -0.55 8.60 8.20 2yvkB1 GLU 331 HA -0.05 0.17 0.37 -0.75 4.29 4.03 2yvkB1 GLU 331 HB2 -0.04 0.09 0.08 -0.04 2.09 2.18 2yvkB1 GLU 331 HB3 -0.04 -0.08 0.19 -0.04 1.99 2.02 2yvkB1 GLU 331 HG2 -0.09 0.02 0.05 -0.04 2.34 2.27 2yvkB1 GLU 331 HG3 -0.06 0.08 0.02 -0.04 2.34 2.34 2yvkB1 LYS 332 H -0.11 -0.04 -0.12 -0.55 8.42 7.60 2yvkB1 LYS 332 HA -0.08 0.16 0.55 -0.75 4.32 4.20 2yvkB1 LYS 332 HB2 -0.16 -0.01 -0.00 -0.04 1.87 1.65 2yvkB1 LYS 332 HB3 -0.12 0.06 0.07 -0.04 1.79 1.77 2yvkB1 LYS 332 HG2 -0.17 -0.16 0.05 -0.04 1.46 1.14 2yvkB1 LYS 332 HG3 -0.19 0.12 0.06 -0.04 1.46 1.41 2yvkB1 LYS 332 HD2 -0.09 0.07 0.02 -0.04 1.69 1.65 2yvkB1 LYS 332 HD3 -0.08 -0.04 -0.19 -0.04 1.68 1.32 2yvkB1 LYS 332 HE2 -0.10 0.06 0.03 -0.04 2.99 2.94 2yvkB1 LYS 332 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.90 2yvkB1 GLY 333 H -0.07 0.12 -0.40 -0.55 8.43 7.53 2yvkB1 GLY 333 HA2 -0.07 0.09 0.20 -0.51 4.01 3.73 2yvkB1 GLY 333 HA3 -0.06 0.19 0.74 -0.51 4.01 4.37 2yvkB1 ILE 334 H -0.06 0.20 0.11 -0.55 8.25 7.96 2yvkB1 ILE 334 HA -0.04 0.25 1.11 -0.75 4.18 4.76 2yvkB1 ILE 334 HB -0.08 -0.02 0.10 -0.04 1.89 1.85 2yvkB1 ILE 334 HG12 -0.15 -0.03 -0.20 -0.04 1.49 1.07 2yvkB1 ILE 334 HG13 -0.11 -0.12 -0.18 -0.04 1.21 0.76 2yvkB1 ILE 334 HG23 -0.10 0.01 -0.27 -0.04 0.93 0.53 2yvkB1 ILE 334 HD13 -0.22 0.08 -0.12 -0.04 0.88 0.58 2yvkB1 MET 335 H 0.06 0.56 0.30 -0.55 8.47 8.84 2yvkB1 MET 335 HA 0.05 0.10 0.72 -0.75 4.52 4.64 2yvkB1 MET 335 HB2 0.25 -0.00 0.05 -0.04 2.15 2.41 2yvkB1 MET 335 HB3 0.23 -0.05 -0.09 -0.04 2.03 2.08 2yvkB1 MET 335 HG2 0.03 0.02 -0.17 -0.04 2.63 2.47 2yvkB1 MET 335 HG3 0.02 0.03 -0.16 -0.04 2.56 2.41 2yvkB1 MET 335 HE3 0.11 0.01 -0.12 -0.04 2.10 2.06 2yvkB1 THR 336 H 0.03 -0.04 0.09 -0.55 8.28 7.80 2yvkB1 THR 336 HA 0.18 0.26 0.89 -0.75 4.39 4.97 2yvkB1 THR 336 HB 0.05 0.09 0.04 -0.04 4.32 4.45 2yvkB1 THR 336 HG23 0.07 0.04 -0.20 -0.04 1.22 1.09 2yvkB1 GLY 337 H -0.08 0.02 0.11 -0.55 8.43 7.93 2yvkB1 GLY 337 HA2 -0.15 0.14 0.31 -0.51 4.01 3.79 2yvkB1 GLY 337 HA3 -0.12 -0.05 0.41 -0.51 4.01 3.74 2yvkB1 ASN 338 H -0.12 0.12 0.12 -0.55 8.53 8.09 2yvkB1 ASN 338 HA -0.21 0.10 0.48 -0.75 4.76 4.38 2yvkB1 ASN 338 HB2 -0.07 0.10 0.16 -0.04 2.88 3.02 2yvkB1 ASN 338 HB3 -0.06 0.00 0.20 -0.04 2.79 2.89 2yvkB1 ASN 338 HD21 -0.05 0.02 0.04 -0.04 7.03 6.99 2yvkB1 ASN 338 HD22 -0.09 0.11 0.09 -0.04 7.74 7.80 2yvkB1 TYR 339 H -0.32 0.30 0.28 -0.55 8.29 8.00 2yvkB1 TYR 339 HA 0.01 0.04 0.28 -0.75 4.56 4.13 2yvkB1 TYR 339 HB2 -0.14 0.16 0.01 -0.04 3.06 3.05 2yvkB1 TYR 339 HB3 0.04 -0.05 -0.23 -0.04 2.98 2.69 2yvkB1 TYR 339 HD2 0.02 -0.13 -0.02 -0.04 7.15 6.98 2yvkB1 TYR 339 HE2 0.13 0.13 -0.13 -0.04 6.85 6.94 2yvkB1 GLU 340 H -0.01 0.10 -0.06 -0.55 8.60 8.09 2yvkB1 GLU 340 HA 0.06 0.45 0.53 -0.75 4.29 4.58 2yvkB1 GLU 340 HB2 -0.00 -0.07 0.06 -0.04 2.09 2.04 2yvkB1 GLU 340 HB3 0.02 0.05 0.04 -0.04 1.99 2.05 2yvkB1 GLU 340 HG2 0.02 0.08 0.07 -0.04 2.34 2.46 2yvkB1 GLU 340 HG3 -0.05 -0.05 0.16 -0.04 2.34 2.36 2yvkB1 GLU 341 H -0.00 0.07 -0.34 -0.55 8.60 7.79 2yvkB1 GLU 341 HA 0.01 0.08 0.48 -0.75 4.29 4.11 2yvkB1 GLU 341 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.09 2yvkB1 GLU 341 HB3 -0.02 0.06 0.11 -0.04 1.99 2.10 2yvkB1 GLU 341 HG2 -0.01 0.05 -0.31 -0.04 2.34 2.02 2yvkB1 GLU 341 HG3 -0.01 -0.00 -0.00 -0.04 2.34 2.29 2yvkB1 GLU 342 H 0.03 0.41 -0.15 -0.55 8.60 8.35 2yvkB1 GLU 342 HA 0.01 0.05 0.37 -0.75 4.29 3.96 2yvkB1 GLU 342 HB2 0.06 0.15 -0.08 -0.04 2.09 2.18 2yvkB1 GLU 342 HB3 0.13 0.03 -0.15 -0.04 1.99 1.96 2yvkB1 GLU 342 HG2 0.06 -0.11 -0.11 -0.04 2.34 2.14 2yvkB1 GLU 342 HG3 0.01 0.04 -0.07 -0.04 2.34 2.27 2yvkB1 ILE 343 H 0.11 1.02 -0.01 -0.55 8.25 8.82 2yvkB1 ILE 343 HA 0.02 -0.02 0.29 -0.75 4.18 3.72 2yvkB1 ILE 343 HB 0.13 0.11 0.12 -0.04 1.89 2.20 2yvkB1 ILE 343 HG12 0.19 0.52 -0.05 -0.04 1.49 2.11 2yvkB1 ILE 343 HG13 0.21 -0.01 -0.21 -0.04 1.21 1.15 2yvkB1 ILE 343 HG23 0.25 -0.04 -0.15 -0.04 0.93 0.95 2yvkB1 ILE 343 HD13 0.34 -0.05 -0.13 -0.04 0.88 0.99 2yvkB1 GLU 344 H 0.08 0.38 -0.32 -0.55 8.60 8.19 2yvkB1 GLU 344 HA 0.14 0.03 0.36 -0.75 4.29 4.06 2yvkB1 GLU 344 HB2 0.04 0.05 0.17 -0.04 2.09 2.31 2yvkB1 GLU 344 HB3 0.04 -0.02 -0.01 -0.04 1.99 1.95 2yvkB1 GLU 344 HG2 0.04 -0.07 0.05 -0.04 2.34 2.32 2yvkB1 GLU 344 HG3 0.05 0.51 0.22 -0.04 2.34 3.07 2yvkB1 GLN 345 H 0.02 0.53 -0.02 -0.55 8.47 8.45 2yvkB1 GLN 345 HA 0.00 -0.01 0.26 -0.75 4.36 3.86 2yvkB1 GLN 345 HB2 -0.00 0.06 0.14 -0.04 2.15 2.31 2yvkB1 GLN 345 HB3 -0.02 0.05 -0.01 -0.04 2.02 2.00 2yvkB1 GLN 345 HG2 -0.03 0.00 0.01 -0.04 2.40 2.34 2yvkB1 GLN 345 HG3 -0.01 -0.03 0.07 -0.04 2.39 2.37 2yvkB1 GLN 345 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2yvkB1 GLN 345 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.62 2yvkB1 LEU 346 H -0.03 0.21 -1.24 -0.55 8.37 6.76 2yvkB1 LEU 346 HA -0.19 0.00 0.49 -0.75 4.35 3.90 2yvkB1 LEU 346 HB2 -0.20 0.13 0.02 -0.04 1.64 1.56 2yvkB1 LEU 346 HB3 -0.32 0.36 0.13 -0.04 1.64 1.77 2yvkB1 LEU 346 HG -0.94 -0.07 -0.10 -0.04 1.64 0.49 2yvkB1 LEU 346 HD13 -0.31 -0.04 0.06 -0.04 0.93 0.60 2yvkB1 LEU 346 HD23 -0.42 -0.04 -0.10 -0.04 0.89 0.29 2yvkB1 PHE 347 H 0.10 0.70 -0.00 -0.55 8.34 8.59 2yvkB1 PHE 347 HA -0.06 0.05 0.83 -0.75 4.62 4.69 2yvkB1 PHE 347 HB2 -0.04 0.09 0.19 -0.04 3.15 3.34 2yvkB1 PHE 347 HB3 -0.03 -0.08 0.15 -0.04 3.06 3.06 2yvkB1 PHE 347 HD2 -0.07 0.18 0.00 -0.04 7.28 7.36 2yvkB1 PHE 347 HE2 -0.20 -0.04 -0.07 -0.04 7.38 7.03 2yvkB1 PHE 347 HZ -0.22 0.00 0.01 -0.04 7.32 7.07 2yvkB1 LYS 348 H -0.04 0.30 -0.43 -0.55 8.42 7.70 2yvkB1 LYS 348 HA 0.03 0.08 0.44 -0.75 4.32 4.12 2yvkB1 LYS 348 HB2 -0.02 -0.01 0.03 -0.04 1.87 1.83 2yvkB1 LYS 348 HB3 -0.00 -0.05 -0.02 -0.04 1.79 1.69 2yvkB1 LYS 348 HG2 -0.02 0.45 0.01 -0.04 1.46 1.85 2yvkB1 LYS 348 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.38 2yvkB1 LYS 348 HD2 0.00 -0.06 0.01 -0.04 1.69 1.60 2yvkB1 LYS 348 HD3 0.02 0.02 -0.06 -0.04 1.68 1.61 2yvkB1 LYS 348 HE2 -0.00 -0.03 0.05 -0.04 2.99 2.97 2yvkB1 LYS 348 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2yvkB1 GLY 349 H 0.01 0.10 -0.21 -0.55 8.43 7.78 2yvkB1 GLY 349 HA2 0.03 0.23 0.49 -0.51 4.01 4.25 2yvkB1 GLY 349 HA3 0.01 0.04 0.09 -0.51 4.01 3.64