============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 3 1.000 25.492 -3.146 36.998 -99.200 -91.000 PHE 15 1.000 18.090 -5.463 30.574 -99.200 -91.000 TYR 31 0.840 4.211 10.198 10.985 -99.200 -91.000 PHE 51 1.000 16.984 3.956 14.447 -99.200 -91.000 TYR 66 0.840 22.336 27.179 26.035 -99.200 -91.000 HIS 71 0.900 24.090 33.318 19.434 -99.200 -91.000 PHE 88 1.000 31.380 11.111 3.175 -99.200 -91.000 PHE 91 1.000 28.479 7.962 7.207 -99.200 -91.000 PHE 95 1.000 26.953 3.395 7.534 -99.200 -91.000 PHE 103 1.000 28.632 19.042 4.332 -99.200 -91.000 PHE 117 1.000 20.216 19.736 7.266 -99.200 -91.000 PHE 130 1.000 23.607 11.082 6.361 -99.200 -91.000 PHE 134 1.000 19.639 19.070 13.712 -99.200 -91.000 TYR 139 0.840 19.634 22.985 25.832 -99.200 -91.000 PHE 142 1.000 18.420 29.267 24.712 -99.200 -91.000 TYR 143 0.840 21.120 28.688 13.766 -99.200 -91.000 PHE 155 1.000 14.977 21.205 12.097 -99.200 -91.000 TYR 157 0.840 14.915 22.538 0.784 -99.200 -91.000 TYR 159 0.840 6.905 16.854 7.090 -99.200 -91.000 HIS 178 0.900 5.646 18.236 22.063 -99.200 -91.000 PHE 180 1.000 13.301 25.165 17.695 -99.200 -91.000 TYR 186 0.840 -0.810 30.517 8.028 -99.200 -91.000 TYR 191 0.840 -0.708 25.851 10.319 -99.200 -91.000 PHE 203 1.000 15.411 -0.074 31.408 -99.200 -91.000 PHE 211 1.000 20.328 -1.450 33.333 -99.200 -91.000 PHE 216 1.000 25.053 -5.943 40.972 -99.200 -91.000 TRP 241 1.040 19.194 8.810 38.541 -99.200 -91.000 TRP6 241 1.020 21.082 10.242 38.590 -99.200 -91.000 PHE 245 1.000 22.916 -0.266 43.687 -99.200 -91.000 TYR 249 0.840 26.538 -4.490 45.693 -99.200 -91.000 PHE 255 1.000 20.894 -1.238 49.035 -99.200 -91.000 TYR 284 0.840 11.388 28.370 37.184 -99.200 -91.000 TYR 295 0.840 4.460 20.865 52.703 -99.200 -91.000 TRP 298 1.040 -2.997 26.849 43.164 -99.200 -91.000 TRP6 298 1.020 -2.158 27.397 41.015 -99.200 -91.000 TYR 304 0.840 7.028 24.050 52.645 -99.200 -91.000 TYR 318 0.840 -1.589 28.005 34.414 -99.200 -91.000 TRP 329 1.040 13.646 20.863 36.218 -99.200 -91.000 TRP6 329 1.020 15.450 19.971 37.456 -99.200 -91.000 TYR 337 0.840 0.978 20.692 40.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qenA1 MET 1 HA -0.08 -0.07 0.14 -0.75 4.52 3.76 2qenA1 MET 1 HB2 -0.09 -0.10 -0.07 -0.04 2.15 1.86 2qenA1 MET 1 HB3 -0.05 0.04 -0.01 -0.04 2.03 1.97 2qenA1 MET 1 HG2 -0.00 -0.02 -0.07 -0.04 2.63 2.49 2qenA1 MET 1 HG3 0.01 0.00 -0.40 -0.04 2.56 2.13 2qenA1 MET 1 HE3 0.04 -0.01 -0.04 -0.04 2.10 2.06 2qenA1 LEU 2 H -0.22 0.08 0.04 -0.55 8.37 7.72 2qenA1 LEU 2 HA -0.08 0.14 0.47 -0.75 4.35 4.13 2qenA1 LEU 2 HB2 -0.65 -0.05 0.13 -0.04 1.64 1.02 2qenA1 LEU 2 HB3 -0.48 -0.03 -0.06 -0.04 1.64 1.03 2qenA1 LEU 2 HG -0.31 0.03 -0.02 -0.04 1.64 1.31 2qenA1 LEU 2 HD13 -1.13 -0.05 0.02 -0.04 0.93 -0.27 2qenA1 LEU 2 HD23 -0.15 0.01 -0.01 -0.04 0.89 0.69 2qenA1 PHE 3 H -0.19 0.10 -0.14 -0.55 8.34 7.56 2qenA1 PHE 3 HA -0.03 0.07 0.53 -0.75 4.62 4.44 2qenA1 PHE 3 HB2 -0.11 0.08 0.07 -0.04 3.15 3.15 2qenA1 PHE 3 HB3 -0.08 -0.01 -0.18 -0.04 3.06 2.75 2qenA1 PHE 3 HD2 -0.23 0.11 -0.24 -0.04 7.28 6.87 2qenA1 PHE 3 HE2 -1.23 0.01 -0.15 -0.04 7.38 5.98 2qenA1 PHE 3 HZ -0.39 -0.04 0.08 -0.04 7.32 6.93 2qenA1 ASP 4 H 0.14 0.60 0.14 -0.55 8.40 8.73 2qenA1 ASP 4 HA 0.06 0.00 0.65 -0.75 4.63 4.59 2qenA1 ASP 4 HB2 0.04 0.07 -0.42 -0.04 2.71 2.35 2qenA1 ASP 4 HB3 0.04 0.16 -0.06 -0.04 2.70 2.80 2qenA1 LEU 5 H 0.04 0.11 0.11 -0.55 8.37 8.08 2qenA1 LEU 5 HA 0.04 0.14 0.50 -0.75 4.35 4.27 2qenA1 LEU 5 HB2 0.03 0.00 0.03 -0.04 1.64 1.66 2qenA1 LEU 5 HB3 0.03 -0.02 0.06 -0.04 1.64 1.66 2qenA1 LEU 5 HG 0.04 -0.03 -0.08 -0.04 1.64 1.53 2qenA1 LEU 5 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 2qenA1 LEU 5 HD23 0.04 0.00 -0.06 -0.04 0.89 0.83 2qenA1 ARG 6 H 0.03 -0.00 -0.12 -0.55 8.46 7.81 2qenA1 ARG 6 HA 0.02 0.04 0.45 -0.75 4.34 4.10 2qenA1 ARG 6 HB2 0.02 0.05 -0.05 -0.04 1.90 1.88 2qenA1 ARG 6 HB3 0.02 0.06 0.05 -0.04 1.80 1.89 2qenA1 ARG 6 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 2qenA1 ARG 6 HG3 0.02 -0.10 0.04 -0.04 1.67 1.59 2qenA1 ARG 6 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 2qenA1 ARG 6 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 2qenA1 PRO 7 HA 0.01 -0.01 0.41 -0.51 4.44 4.34 2qenA1 PRO 7 HB2 0.02 0.04 -0.06 -0.04 2.28 2.23 2qenA1 PRO 7 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 2qenA1 PRO 7 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 2qenA1 PRO 7 HG3 0.01 0.01 0.07 -0.04 2.03 2.07 2qenA1 PRO 7 HD2 0.01 0.10 0.15 -0.04 3.68 3.91 2qenA1 PRO 7 HD3 0.01 0.10 0.21 -0.04 3.65 3.93 2qenA1 LYS 8 H 0.03 0.03 0.13 -0.55 8.42 8.05 2qenA1 LYS 8 HA 0.03 0.15 0.73 -0.75 4.32 4.47 2qenA1 LYS 8 HB2 0.05 -0.15 0.08 -0.04 1.87 1.82 2qenA1 LYS 8 HB3 0.05 0.02 -0.08 -0.04 1.79 1.74 2qenA1 LYS 8 HG2 0.04 0.10 -0.05 -0.04 1.46 1.51 2qenA1 LYS 8 HG3 0.05 0.03 -0.01 -0.04 1.46 1.49 2qenA1 LYS 8 HD2 0.11 -0.20 0.03 -0.04 1.69 1.58 2qenA1 LYS 8 HD3 0.08 0.33 0.06 -0.04 1.68 2.12 2qenA1 LYS 8 HE2 0.10 -0.04 0.08 -0.04 2.99 3.09 2qenA1 LYS 8 HE3 0.14 -0.12 0.12 -0.04 2.99 3.09 2qenA1 THR 9 H 0.03 0.08 0.13 -0.55 8.28 7.96 2qenA1 THR 9 HA 0.03 0.16 0.73 -0.75 4.39 4.56 2qenA1 THR 9 HB 0.03 0.06 -0.02 -0.04 4.32 4.35 2qenA1 THR 9 HG23 0.02 0.04 -0.32 -0.04 1.22 0.92 2qenA1 ARG 10 H 0.03 0.04 0.07 -0.55 8.46 8.04 2qenA1 ARG 10 HA 0.02 0.34 0.96 -0.75 4.34 4.91 2qenA1 ARG 10 HB2 0.01 -0.07 -0.03 -0.04 1.90 1.77 2qenA1 ARG 10 HB3 0.00 -0.01 0.06 -0.04 1.80 1.81 2qenA1 ARG 10 HG2 0.00 0.18 -0.20 -0.04 1.67 1.61 2qenA1 ARG 10 HG3 0.01 -0.08 -0.16 -0.04 1.67 1.40 2qenA1 ARG 10 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2qenA1 ARG 10 HD3 -0.01 0.06 -0.06 -0.04 3.22 3.17 2qenA1 ARG 11 H 0.01 0.29 0.15 -0.55 8.46 8.35 2qenA1 ARG 11 HA 0.04 0.09 0.37 -0.75 4.34 4.08 2qenA1 ARG 11 HB2 0.02 0.12 0.06 -0.04 1.90 2.06 2qenA1 ARG 11 HB3 0.00 -0.01 0.12 -0.04 1.80 1.86 2qenA1 ARG 11 HG2 -0.00 0.01 -0.08 -0.04 1.67 1.55 2qenA1 ARG 11 HG3 0.01 0.01 -0.17 -0.04 1.67 1.48 2qenA1 ARG 11 HD2 0.04 0.01 -0.06 -0.04 3.22 3.18 2qenA1 ARG 11 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 2qenA1 GLU 12 H 0.00 0.11 -0.13 -0.55 8.60 8.03 2qenA1 GLU 12 HA -0.01 0.12 0.35 -0.75 4.29 3.99 2qenA1 GLU 12 HB2 -0.01 -0.01 0.00 -0.04 2.09 2.03 2qenA1 GLU 12 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 2qenA1 GLU 12 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.27 2qenA1 GLU 12 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 2qenA1 ASP 13 H 0.02 0.20 -0.76 -0.55 8.40 7.31 2qenA1 ASP 13 HA 0.01 0.18 0.64 -0.75 4.63 4.70 2qenA1 ASP 13 HB2 0.03 -0.01 0.01 -0.04 2.71 2.70 2qenA1 ASP 13 HB3 0.02 0.06 0.06 -0.04 2.70 2.80 2qenA1 ILE 14 H 0.04 0.48 -0.26 -0.55 8.25 7.96 2qenA1 ILE 14 HA 0.14 0.04 0.69 -0.75 4.18 4.29 2qenA1 ILE 14 HB 0.06 0.14 0.09 -0.04 1.89 2.15 2qenA1 ILE 14 HG12 0.06 0.12 -0.26 -0.04 1.49 1.38 2qenA1 ILE 14 HG13 0.08 -0.03 -0.26 -0.04 1.21 0.96 2qenA1 ILE 14 HG23 0.13 -0.01 -0.31 -0.04 0.93 0.70 2qenA1 ILE 14 HD13 0.10 0.01 -0.19 -0.04 0.88 0.75 2qenA1 PHE 15 H 0.34 0.12 0.07 -0.55 8.34 8.32 2qenA1 PHE 15 HA -0.01 0.09 0.60 -0.75 4.62 4.55 2qenA1 PHE 15 HB2 -0.12 0.07 0.08 -0.04 3.15 3.15 2qenA1 PHE 15 HB3 0.41 -0.05 0.07 -0.04 3.06 3.45 2qenA1 PHE 15 HD2 -0.25 0.01 -0.10 -0.04 7.28 6.90 2qenA1 PHE 15 HE2 -0.19 -0.01 -0.04 -0.04 7.38 7.10 2qenA1 PHE 15 HZ -0.07 -0.04 -0.16 -0.04 7.32 7.01 2qenA1 ASP 16 H -0.74 0.12 0.13 -0.55 8.40 7.36 2qenA1 ASP 16 HA -0.26 0.06 0.34 -0.75 4.63 4.01 2qenA1 ASP 16 HB2 -0.45 0.03 -0.00 -0.04 2.71 2.24 2qenA1 ASP 16 HB3 -0.03 -0.30 0.30 -0.04 2.70 2.62 2qenA1 ARG 17 H 0.09 0.08 0.21 -0.55 8.46 8.28 2qenA1 ARG 17 HA 0.10 -0.08 0.36 -0.75 4.34 3.97 2qenA1 ARG 17 HB2 0.10 0.28 -0.08 -0.04 1.90 2.15 2qenA1 ARG 17 HB3 0.08 -0.09 0.18 -0.04 1.80 1.92 2qenA1 ARG 17 HG2 0.30 0.21 -0.06 -0.04 1.67 2.08 2qenA1 ARG 17 HG3 0.14 0.01 -0.03 -0.04 1.67 1.76 2qenA1 ARG 17 HD2 0.10 -0.08 0.05 -0.04 3.22 3.25 2qenA1 ARG 17 HD3 0.26 -0.09 0.11 -0.04 3.22 3.45 2qenA1 GLU 18 H -0.01 0.03 -0.26 -0.55 8.60 7.81 2qenA1 GLU 18 HA 0.02 0.21 0.43 -0.75 4.29 4.19 2qenA1 GLU 18 HB2 -0.03 -0.09 0.05 -0.04 2.09 1.98 2qenA1 GLU 18 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.97 2qenA1 GLU 18 HG2 -0.02 0.06 -0.02 -0.04 2.34 2.31 2qenA1 GLU 18 HG3 -0.03 0.16 -0.15 -0.04 2.34 2.29 2qenA1 GLU 19 H 0.02 0.02 -0.03 -0.55 8.60 8.06 2qenA1 GLU 19 HA 0.02 0.16 0.54 -0.75 4.29 4.25 2qenA1 GLU 19 HB2 0.03 0.00 0.03 -0.04 2.09 2.11 2qenA1 GLU 19 HB3 0.02 0.09 0.06 -0.04 1.99 2.11 2qenA1 GLU 19 HG2 0.02 0.07 0.04 -0.04 2.34 2.43 2qenA1 GLU 19 HG3 0.01 0.06 0.04 -0.04 2.34 2.40 2qenA1 GLU 20 H 0.03 -0.01 -0.27 -0.55 8.60 7.81 2qenA1 GLU 20 HA 0.00 0.09 0.34 -0.75 4.29 3.97 2qenA1 GLU 20 HB2 0.03 0.06 0.06 -0.04 2.09 2.20 2qenA1 GLU 20 HB3 -0.00 0.04 -0.08 -0.04 1.99 1.91 2qenA1 GLU 20 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 2qenA1 GLU 20 HG3 0.02 0.11 0.04 -0.04 2.34 2.46 2qenA1 SER 21 H 0.04 0.43 -0.22 -0.55 8.46 8.16 2qenA1 SER 21 HA 0.03 0.05 0.44 -0.75 4.49 4.27 2qenA1 SER 21 HB2 0.09 0.07 0.09 -0.04 3.95 4.16 2qenA1 SER 21 HB3 0.07 0.03 0.13 -0.04 3.93 4.12 2qenA1 ARG 22 H 0.04 0.40 -0.17 -0.55 8.46 8.18 2qenA1 ARG 22 HA 0.07 0.07 0.46 -0.75 4.34 4.18 2qenA1 ARG 22 HB2 0.03 0.04 0.14 -0.04 1.90 2.07 2qenA1 ARG 22 HB3 0.02 0.06 0.19 -0.04 1.80 2.03 2qenA1 ARG 22 HG2 0.02 -0.01 -0.23 -0.04 1.67 1.42 2qenA1 ARG 22 HG3 0.03 0.01 0.03 -0.04 1.67 1.69 2qenA1 ARG 22 HD2 0.01 0.00 -0.03 -0.04 3.22 3.17 2qenA1 ARG 22 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 2qenA1 LYS 23 H 0.02 0.54 -0.14 -0.55 8.42 8.28 2qenA1 LYS 23 HA 0.02 0.03 0.44 -0.75 4.32 4.05 2qenA1 LYS 23 HB2 -0.00 0.04 0.13 -0.04 1.87 2.00 2qenA1 LYS 23 HB3 0.00 -0.03 0.03 -0.04 1.79 1.76 2qenA1 LYS 23 HG2 0.02 -0.00 0.04 -0.04 1.46 1.47 2qenA1 LYS 23 HG3 0.01 0.03 0.05 -0.04 1.46 1.52 2qenA1 LYS 23 HD2 0.01 -0.07 -0.13 -0.04 1.69 1.47 2qenA1 LYS 23 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2qenA1 LYS 23 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2qenA1 LYS 23 HE3 0.01 0.03 0.01 -0.04 2.99 3.01 2qenA1 LEU 24 H -0.04 0.45 -0.32 -0.55 8.37 7.91 2qenA1 LEU 24 HA -0.12 -0.02 0.47 -0.75 4.35 3.93 2qenA1 LEU 24 HB2 -0.24 0.06 0.08 -0.04 1.64 1.49 2qenA1 LEU 24 HB3 -0.40 0.16 0.10 -0.04 1.64 1.45 2qenA1 LEU 24 HG -1.03 0.06 -0.18 -0.04 1.64 0.45 2qenA1 LEU 24 HD13 -0.23 -0.03 -0.09 -0.04 0.93 0.53 2qenA1 LEU 24 HD23 -0.73 -0.02 -0.13 -0.04 0.89 -0.03 2qenA1 GLU 25 H 0.11 0.55 -0.06 -0.55 8.60 8.66 2qenA1 GLU 25 HA 0.28 0.05 0.38 -0.75 4.29 4.25 2qenA1 GLU 25 HB2 0.11 0.08 0.19 -0.04 2.09 2.43 2qenA1 GLU 25 HB3 0.09 -0.01 -0.05 -0.04 1.99 1.98 2qenA1 GLU 25 HG2 0.22 0.02 0.00 -0.04 2.34 2.54 2qenA1 GLU 25 HG3 0.41 0.10 0.02 -0.04 2.34 2.83 2qenA1 GLU 26 H 0.05 0.61 -0.13 -0.55 8.60 8.59 2qenA1 GLU 26 HA 0.02 0.04 0.41 -0.75 4.29 4.01 2qenA1 GLU 26 HB2 0.03 0.05 0.13 -0.04 2.09 2.25 2qenA1 GLU 26 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.93 2qenA1 GLU 26 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 2qenA1 GLU 26 HG3 0.03 0.16 0.03 -0.04 2.34 2.52 2qenA1 SER 27 H 0.03 0.43 -0.29 -0.55 8.46 8.09 2qenA1 SER 27 HA 0.16 -0.01 0.37 -0.75 4.49 4.26 2qenA1 SER 27 HB2 0.05 0.03 0.06 -0.04 3.95 4.06 2qenA1 SER 27 HB3 0.02 0.09 0.07 -0.04 3.93 4.07 2qenA1 LEU 28 H 0.05 0.48 -0.15 -0.55 8.37 8.19 2qenA1 LEU 28 HA 0.04 0.13 0.44 -0.75 4.35 4.21 2qenA1 LEU 28 HB2 0.11 0.07 0.11 -0.04 1.64 1.88 2qenA1 LEU 28 HB3 0.06 0.03 -0.09 -0.04 1.64 1.60 2qenA1 LEU 28 HG 0.04 0.04 -0.07 -0.04 1.64 1.61 2qenA1 LEU 28 HD13 -0.01 -0.05 -0.13 -0.04 0.93 0.70 2qenA1 LEU 28 HD23 0.15 -0.01 -0.15 -0.04 0.89 0.83 2qenA1 GLU 29 H 0.02 0.40 -0.23 -0.55 8.60 8.25 2qenA1 GLU 29 HA -0.02 0.03 0.35 -0.75 4.29 3.89 2qenA1 GLU 29 HB2 -0.02 0.13 0.14 -0.04 2.09 2.30 2qenA1 GLU 29 HB3 -0.04 -0.08 -0.00 -0.04 1.99 1.83 2qenA1 GLU 29 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 2qenA1 GLU 29 HG3 0.01 0.12 0.03 -0.04 2.34 2.46 2qenA1 ASN 30 H -0.06 0.26 -0.43 -0.55 8.53 7.74 2qenA1 ASN 30 HA -0.25 0.11 0.68 -0.75 4.76 4.55 2qenA1 ASN 30 HB2 -0.28 0.02 0.10 -0.04 2.88 2.68 2qenA1 ASN 30 HB3 -0.80 -0.10 0.04 -0.04 2.79 1.89 2qenA1 ASN 30 HD21 -0.04 -0.10 -0.04 -0.04 7.03 6.81 2qenA1 ASN 30 HD22 -0.03 -0.07 -0.07 -0.04 7.74 7.54 2qenA1 TYR 31 H -0.03 0.56 0.04 -0.55 8.29 8.31 2qenA1 TYR 31 HA -0.09 0.17 0.92 -0.75 4.56 4.81 2qenA1 TYR 31 HB2 -0.02 -0.02 0.05 -0.04 3.06 3.03 2qenA1 TYR 31 HB3 -0.01 0.04 0.19 -0.04 2.98 3.16 2qenA1 TYR 31 HD2 0.02 0.09 0.02 -0.04 7.15 7.24 2qenA1 TYR 31 HE2 0.01 -0.06 -0.06 -0.04 6.85 6.70 2qenA1 PRO 32 HA -0.11 0.18 0.65 -0.51 4.44 4.66 2qenA1 PRO 32 HB2 -0.60 -0.11 0.06 -0.04 2.28 1.59 2qenA1 PRO 32 HB3 -0.27 0.17 0.16 -0.04 2.02 2.05 2qenA1 PRO 32 HG2 -1.17 0.06 0.16 -0.04 2.03 1.03 2qenA1 PRO 32 HG3 -0.34 0.08 0.12 -0.04 2.03 1.84 2qenA1 PRO 32 HD2 -0.58 0.08 0.30 -0.04 3.68 3.44 2qenA1 PRO 32 HD3 -0.22 0.16 0.27 -0.04 3.65 3.83 2qenA1 LEU 33 H 0.01 0.18 -0.10 -0.55 8.37 7.92 2qenA1 LEU 33 HA -0.00 0.26 0.96 -0.75 4.35 4.82 2qenA1 LEU 33 HB2 0.23 0.03 -0.07 -0.04 1.64 1.79 2qenA1 LEU 33 HB3 0.12 -0.06 -0.02 -0.04 1.64 1.65 2qenA1 LEU 33 HG -0.00 0.02 -0.09 -0.04 1.64 1.53 2qenA1 LEU 33 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.72 2qenA1 LEU 33 HD23 -0.15 0.00 -0.13 -0.04 0.89 0.58 2qenA1 THR 34 H -0.02 0.56 0.33 -0.55 8.28 8.60 2qenA1 THR 34 HA -0.04 0.13 0.87 -0.75 4.39 4.60 2qenA1 THR 34 HB -0.03 0.01 0.04 -0.04 4.32 4.30 2qenA1 THR 34 HG23 -0.05 -0.04 -0.28 -0.04 1.22 0.80 2qenA1 LEU 35 H -0.05 0.83 0.24 -0.55 8.37 8.84 2qenA1 LEU 35 HA -0.05 0.28 1.11 -0.75 4.35 4.93 2qenA1 LEU 35 HB2 -0.03 -0.07 0.13 -0.04 1.64 1.63 2qenA1 LEU 35 HB3 -0.06 -0.06 0.02 -0.04 1.64 1.50 2qenA1 LEU 35 HG -0.04 0.19 -0.07 -0.04 1.64 1.68 2qenA1 LEU 35 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.80 2qenA1 LEU 35 HD23 -0.05 -0.00 -0.23 -0.04 0.89 0.57 2qenA1 LEU 36 H -0.05 0.64 0.29 -0.55 8.37 8.70 2qenA1 LEU 36 HA -0.06 0.32 1.08 -0.75 4.35 4.94 2qenA1 LEU 36 HB2 -0.09 0.06 -0.08 -0.04 1.64 1.49 2qenA1 LEU 36 HB3 -0.05 -0.14 0.09 -0.04 1.64 1.49 2qenA1 LEU 36 HG -0.06 -0.05 -0.21 -0.04 1.64 1.28 2qenA1 LEU 36 HD13 -0.10 0.05 -0.09 -0.04 0.93 0.75 2qenA1 LEU 36 HD23 -0.07 -0.03 -0.09 -0.04 0.89 0.65 2qenA1 LEU 37 H -0.04 0.83 0.39 -0.55 8.37 9.00 2qenA1 LEU 37 HA -0.06 0.18 0.96 -0.75 4.35 4.68 2qenA1 LEU 37 HB2 -0.02 0.01 -0.01 -0.04 1.64 1.57 2qenA1 LEU 37 HB3 -0.04 -0.03 -0.00 -0.04 1.64 1.53 2qenA1 LEU 37 HG -0.05 0.01 -0.44 -0.04 1.64 1.12 2qenA1 LEU 37 HD13 0.02 0.01 -0.10 -0.04 0.93 0.81 2qenA1 LEU 37 HD23 -0.13 0.01 -0.18 -0.04 0.89 0.55 2qenA1 GLY 38 H -0.06 0.43 0.37 -0.55 8.43 8.63 2qenA1 GLY 38 HA2 -0.04 0.02 0.41 -0.51 4.01 3.89 2qenA1 GLY 38 HA3 -0.06 0.24 0.69 -0.51 4.01 4.38 2qenA1 ILE 39 H -0.06 0.18 0.23 -0.55 8.25 8.05 2qenA1 ILE 39 HA -0.10 0.14 0.57 -0.75 4.18 4.03 2qenA1 ILE 39 HB -0.08 -0.05 0.09 -0.04 1.89 1.81 2qenA1 ILE 39 HG12 -0.04 -0.04 0.18 -0.04 1.49 1.55 2qenA1 ILE 39 HG13 -0.03 0.12 0.06 -0.04 1.21 1.32 2qenA1 ILE 39 HG23 -0.08 0.09 0.01 -0.04 0.93 0.92 2qenA1 ILE 39 HD13 -0.04 0.02 0.07 -0.04 0.88 0.88 2qenA1 ARG 40 H -0.16 0.23 0.25 -0.55 8.46 8.22 2qenA1 ARG 40 HA -0.13 -0.07 0.64 -0.75 4.34 4.03 2qenA1 ARG 40 HB2 -0.18 0.01 0.18 -0.04 1.90 1.88 2qenA1 ARG 40 HB3 -0.21 0.07 0.18 -0.04 1.80 1.80 2qenA1 ARG 40 HG2 -0.15 0.06 -0.03 -0.04 1.67 1.51 2qenA1 ARG 40 HG3 -0.17 0.01 -0.21 -0.04 1.67 1.26 2qenA1 ARG 40 HD2 -0.10 0.01 0.03 -0.04 3.22 3.12 2qenA1 ARG 40 HD3 -0.10 -0.10 0.10 -0.04 3.22 3.08 2qenA1 ARG 41 H -0.16 0.06 0.24 -0.55 8.46 8.04 2qenA1 ARG 41 HA -0.25 -0.00 0.36 -0.75 4.34 3.70 2qenA1 ARG 41 HB2 -0.39 0.34 0.18 -0.04 1.90 1.99 2qenA1 ARG 41 HB3 -0.61 -0.15 0.21 -0.04 1.80 1.21 2qenA1 ARG 41 HG2 -0.54 0.03 0.02 -0.04 1.67 1.14 2qenA1 ARG 41 HG3 -0.29 -0.08 -0.15 -0.04 1.67 1.10 2qenA1 ARG 41 HD2 -0.27 0.08 -0.12 -0.04 3.22 2.87 2qenA1 ARG 41 HD3 -1.59 -0.02 -0.05 -0.04 3.22 1.52 2qenA1 VAL 42 H -0.16 0.37 -0.28 -0.55 8.24 7.62 2qenA1 VAL 42 HA -0.24 0.10 0.50 -0.75 4.13 3.74 2qenA1 VAL 42 HB -0.13 0.07 -0.02 -0.04 2.12 2.00 2qenA1 VAL 42 HG13 -0.10 0.00 -0.18 -0.04 0.97 0.65 2qenA1 VAL 42 HG23 -0.15 0.05 -0.20 -0.04 0.95 0.60 2qenA1 GLY 43 H -0.13 -0.15 -0.16 -0.55 8.43 7.44 2qenA1 GLY 43 HA2 -0.08 0.01 0.16 -0.51 4.01 3.59 2qenA1 GLY 43 HA3 -0.09 0.34 0.81 -0.51 4.01 4.56 2qenA1 LYS 44 H -0.08 0.01 0.04 -0.55 8.42 7.83 2qenA1 LYS 44 HA -0.04 0.20 0.35 -0.75 4.32 4.06 2qenA1 LYS 44 HB2 -0.05 -0.12 0.03 -0.04 1.87 1.69 2qenA1 LYS 44 HB3 -0.04 0.08 -0.10 -0.04 1.79 1.68 2qenA1 LYS 44 HG2 -0.06 0.10 -0.21 -0.04 1.46 1.25 2qenA1 LYS 44 HG3 -0.07 -0.06 -0.08 -0.04 1.46 1.20 2qenA1 LYS 44 HD2 -0.05 0.09 -0.17 -0.04 1.69 1.52 2qenA1 LYS 44 HD3 -0.06 0.04 -0.24 -0.04 1.68 1.38 2qenA1 LYS 44 HE2 -0.05 -0.15 -0.12 -0.04 2.99 2.63 2qenA1 LYS 44 HE3 -0.06 0.01 -0.60 -0.04 2.99 2.31 2qenA1 SER 45 H -0.04 0.04 -0.03 -0.55 8.46 7.88 2qenA1 SER 45 HA -0.01 0.10 0.42 -0.75 4.49 4.25 2qenA1 SER 45 HB2 -0.03 -0.04 0.06 -0.04 3.95 3.90 2qenA1 SER 45 HB3 -0.01 0.15 -0.05 -0.04 3.93 3.98 2qenA1 SER 46 H -0.01 -0.04 -0.37 -0.55 8.46 7.49 2qenA1 SER 46 HA 0.02 0.26 0.34 -0.75 4.49 4.36 2qenA1 SER 46 HB2 0.02 0.06 0.01 -0.04 3.95 4.00 2qenA1 SER 46 HB3 0.05 0.10 -0.05 -0.04 3.93 3.99 2qenA1 LEU 47 H 0.01 0.41 -0.16 -0.55 8.37 8.08 2qenA1 LEU 47 HA 0.06 0.06 0.36 -0.75 4.35 4.08 2qenA1 LEU 47 HB2 0.02 0.03 0.06 -0.04 1.64 1.72 2qenA1 LEU 47 HB3 -0.01 0.02 0.09 -0.04 1.64 1.69 2qenA1 LEU 47 HG -0.03 0.03 -0.28 -0.04 1.64 1.32 2qenA1 LEU 47 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 2qenA1 LEU 47 HD23 -0.04 -0.01 -0.18 -0.04 0.89 0.61 2qenA1 LEU 48 H 0.00 0.48 -0.25 -0.55 8.37 8.05 2qenA1 LEU 48 HA 0.03 0.04 0.34 -0.75 4.35 4.00 2qenA1 LEU 48 HB2 -0.03 -0.02 0.02 -0.04 1.64 1.57 2qenA1 LEU 48 HB3 0.01 0.03 0.08 -0.04 1.64 1.71 2qenA1 LEU 48 HG 0.03 0.06 -0.25 -0.04 1.64 1.43 2qenA1 LEU 48 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.80 2qenA1 LEU 48 HD23 -0.01 -0.04 -0.16 -0.04 0.89 0.64 2qenA1 ARG 49 H 0.04 0.65 -0.08 -0.55 8.46 8.52 2qenA1 ARG 49 HA 0.06 0.02 0.43 -0.75 4.34 4.09 2qenA1 ARG 49 HB2 0.04 0.14 0.16 -0.04 1.90 2.19 2qenA1 ARG 49 HB3 0.04 0.02 0.02 -0.04 1.80 1.83 2qenA1 ARG 49 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.63 2qenA1 ARG 49 HG3 0.02 -0.02 -0.00 -0.04 1.67 1.63 2qenA1 ARG 49 HD2 0.03 0.03 -0.10 -0.04 3.22 3.14 2qenA1 ARG 49 HD3 0.02 -0.09 -0.07 -0.04 3.22 3.04 2qenA1 ALA 50 H 0.07 0.47 -0.30 -0.55 8.40 8.10 2qenA1 ALA 50 HA 0.05 0.13 0.23 -0.75 4.34 3.99 2qenA1 ALA 50 HB3 0.07 0.00 -0.23 -0.04 1.41 1.21 2qenA1 PHE 51 H 0.21 0.50 -0.22 -0.55 8.34 8.28 2qenA1 PHE 51 HA 0.00 -0.01 0.39 -0.75 4.62 4.24 2qenA1 PHE 51 HB2 -0.00 0.05 0.07 -0.04 3.15 3.22 2qenA1 PHE 51 HB3 -0.01 0.11 0.08 -0.04 3.06 3.20 2qenA1 PHE 51 HD2 -0.02 -0.01 -0.14 -0.04 7.28 7.07 2qenA1 PHE 51 HE2 -0.02 0.03 -0.11 -0.04 7.38 7.23 2qenA1 PHE 51 HZ -0.02 0.03 -0.20 -0.04 7.32 7.09 2qenA1 LEU 52 H 0.15 0.51 -0.16 -0.55 8.37 8.32 2qenA1 LEU 52 HA -0.03 0.15 0.51 -0.75 4.35 4.22 2qenA1 LEU 52 HB2 0.07 0.01 0.01 -0.04 1.64 1.69 2qenA1 LEU 52 HB3 0.04 0.06 -0.04 -0.04 1.64 1.66 2qenA1 LEU 52 HG 0.14 0.04 -0.08 -0.04 1.64 1.71 2qenA1 LEU 52 HD13 0.01 -0.06 -0.31 -0.04 0.93 0.54 2qenA1 LEU 52 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.63 2qenA1 ASN 53 H 0.04 0.28 -0.41 -0.55 8.53 7.90 2qenA1 ASN 53 HA 0.06 0.01 0.42 -0.75 4.76 4.49 2qenA1 ASN 53 HB2 0.03 0.34 0.31 -0.04 2.88 3.52 2qenA1 ASN 53 HB3 0.01 0.00 0.19 -0.04 2.79 2.96 2qenA1 ASN 53 HD21 -0.01 -0.06 -0.00 -0.04 7.03 6.92 2qenA1 ASN 53 HD22 -0.00 -0.14 0.06 -0.04 7.74 7.61 2qenA1 GLU 54 H -0.04 0.24 -0.39 -0.55 8.60 7.86 2qenA1 GLU 54 HA 0.03 0.14 0.74 -0.75 4.29 4.45 2qenA1 GLU 54 HB2 -0.11 0.07 0.06 -0.04 2.09 2.07 2qenA1 GLU 54 HB3 -0.07 -0.02 0.06 -0.04 1.99 1.92 2qenA1 GLU 54 HG2 -0.03 0.01 0.01 -0.04 2.34 2.29 2qenA1 GLU 54 HG3 -0.03 -0.06 -0.14 -0.04 2.34 2.07 2qenA1 ARG 55 H -0.08 0.20 -0.25 -0.55 8.46 7.78 2qenA1 ARG 55 HA -0.18 0.20 0.88 -0.75 4.34 4.48 2qenA1 ARG 55 HB2 -0.33 0.01 0.03 -0.04 1.90 1.57 2qenA1 ARG 55 HB3 -0.25 0.04 -0.10 -0.04 1.80 1.44 2qenA1 ARG 55 HG2 -0.25 0.03 -0.08 -0.04 1.67 1.32 2qenA1 ARG 55 HG3 -0.31 -0.09 -0.35 -0.04 1.67 0.88 2qenA1 ARG 55 HD2 -1.40 0.07 -0.09 -0.04 3.22 1.76 2qenA1 ARG 55 HD3 -0.60 -0.02 -0.11 -0.04 3.22 2.45 2qenA1 PRO 56 HA -0.66 0.03 0.43 -0.51 4.44 3.73 2qenA1 PRO 56 HB2 -0.13 0.01 0.18 -0.04 2.28 2.30 2qenA1 PRO 56 HB3 -0.39 -0.03 0.10 -0.04 2.02 1.66 2qenA1 PRO 56 HG2 -0.33 0.09 0.16 -0.04 2.03 1.90 2qenA1 PRO 56 HG3 -1.46 0.04 0.11 -0.04 2.03 0.69 2qenA1 PRO 56 HD2 -0.30 0.09 0.22 -0.04 3.68 3.65 2qenA1 PRO 56 HD3 -0.44 0.21 0.25 -0.04 3.65 3.63 2qenA1 GLY 57 H 0.10 0.32 0.34 -0.55 8.43 8.65 2qenA1 GLY 57 HA2 -1.24 0.11 0.62 -0.51 4.01 2.98 2qenA1 GLY 57 HA3 -0.36 0.01 0.40 -0.51 4.01 3.55 2qenA1 ILE 58 H -0.25 0.52 0.37 -0.55 8.25 8.34 2qenA1 ILE 58 HA 0.02 0.24 0.84 -0.75 4.18 4.52 2qenA1 ILE 58 HB -0.01 -0.03 -0.05 -0.04 1.89 1.75 2qenA1 ILE 58 HG12 0.05 0.12 0.13 -0.04 1.49 1.75 2qenA1 ILE 58 HG13 -0.10 -0.14 0.03 -0.04 1.21 0.95 2qenA1 ILE 58 HG23 0.07 0.04 -0.20 -0.04 0.93 0.80 2qenA1 ILE 58 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 2qenA1 LEU 59 H -0.00 0.29 0.12 -0.55 8.37 8.23 2qenA1 LEU 59 HA -0.08 0.20 0.98 -0.75 4.35 4.70 2qenA1 LEU 59 HB2 -0.00 0.08 -0.11 -0.04 1.64 1.56 2qenA1 LEU 59 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 2qenA1 LEU 59 HG 0.00 -0.09 -0.24 -0.04 1.64 1.27 2qenA1 LEU 59 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.73 2qenA1 LEU 59 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 2qenA1 ILE 60 H -0.16 0.90 0.34 -0.55 8.25 8.78 2qenA1 ILE 60 HA -0.02 0.19 0.90 -0.75 4.18 4.49 2qenA1 ILE 60 HB -0.28 -0.01 0.17 -0.04 1.89 1.72 2qenA1 ILE 60 HG12 -0.04 0.03 -0.16 -0.04 1.49 1.27 2qenA1 ILE 60 HG13 -0.15 -0.01 -0.36 -0.04 1.21 0.65 2qenA1 ILE 60 HG23 0.11 -0.02 -0.23 -0.04 0.93 0.75 2qenA1 ILE 60 HD13 -0.41 0.01 -0.12 -0.04 0.88 0.32 2qenA1 ASP 61 H 0.03 0.30 0.07 -0.55 8.40 8.25 2qenA1 ASP 61 HA 0.04 0.05 0.70 -0.75 4.63 4.66 2qenA1 ASP 61 HB2 0.02 0.13 0.09 -0.04 2.71 2.90 2qenA1 ASP 61 HB3 0.02 0.04 0.20 -0.04 2.70 2.92 2qenA1 CYS 62 H 0.11 0.59 0.27 -0.55 8.50 8.92 2qenA1 CYS 62 HA 0.14 0.07 0.32 -0.75 4.58 4.35 2qenA1 CYS 62 HB2 0.18 0.24 -0.07 -0.04 2.97 3.27 2qenA1 CYS 62 HB3 0.18 -0.07 -0.12 -0.04 2.97 2.93 2qenA1 ARG 63 H -0.04 0.13 -0.04 -0.55 8.46 7.96 2qenA1 ARG 63 HA -0.68 0.13 0.57 -0.75 4.34 3.61 2qenA1 ARG 63 HB2 -0.41 -0.00 0.12 -0.04 1.90 1.56 2qenA1 ARG 63 HB3 -0.14 -0.05 0.08 -0.04 1.80 1.66 2qenA1 ARG 63 HG2 -0.14 0.04 -0.13 -0.04 1.67 1.39 2qenA1 ARG 63 HG3 -0.35 0.02 -0.01 -0.04 1.67 1.29 2qenA1 ARG 63 HD2 -0.40 0.02 0.02 -0.04 3.22 2.81 2qenA1 ARG 63 HD3 -0.08 -0.07 0.02 -0.04 3.22 3.04 2qenA1 GLU 64 H -0.04 0.05 -0.19 -0.55 8.60 7.88 2qenA1 GLU 64 HA -0.03 0.08 0.46 -0.75 4.29 4.05 2qenA1 GLU 64 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.09 2qenA1 GLU 64 HB3 0.01 0.10 0.08 -0.04 1.99 2.13 2qenA1 GLU 64 HG2 0.01 0.03 -0.12 -0.04 2.34 2.21 2qenA1 GLU 64 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 2qenA1 LEU 65 H 0.04 0.20 -0.43 -0.55 8.37 7.63 2qenA1 LEU 65 HA 0.04 0.08 0.52 -0.75 4.35 4.24 2qenA1 LEU 65 HB2 0.11 0.05 0.07 -0.04 1.64 1.83 2qenA1 LEU 65 HB3 0.10 -0.05 -0.09 -0.04 1.64 1.56 2qenA1 LEU 65 HG 0.08 0.07 -0.06 -0.04 1.64 1.69 2qenA1 LEU 65 HD13 0.15 -0.03 -0.13 -0.04 0.93 0.89 2qenA1 LEU 65 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 2qenA1 TYR 66 H 0.11 0.33 -0.21 -0.55 8.29 7.97 2qenA1 TYR 66 HA -0.00 0.06 0.42 -0.75 4.56 4.29 2qenA1 TYR 66 HB2 0.10 0.02 0.00 -0.04 3.06 3.14 2qenA1 TYR 66 HB3 -0.19 0.06 0.21 -0.04 2.98 3.02 2qenA1 TYR 66 HD2 -0.18 0.03 -0.16 -0.04 7.15 6.80 2qenA1 TYR 66 HE2 -0.69 0.07 -0.06 -0.04 6.85 6.13 2qenA1 ALA 67 H -0.01 0.52 -0.08 -0.55 8.40 8.28 2qenA1 ALA 67 HA -0.21 -0.00 0.23 -0.75 4.34 3.61 2qenA1 ALA 67 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 2qenA1 GLU 68 H -0.09 0.17 -0.26 -0.55 8.60 7.87 2qenA1 GLU 68 HA -0.08 0.06 0.31 -0.75 4.29 3.83 2qenA1 GLU 68 HB2 -0.04 -0.01 0.09 -0.04 2.09 2.10 2qenA1 GLU 68 HB3 -0.04 0.00 0.14 -0.04 1.99 2.05 2qenA1 GLU 68 HG2 -0.02 -0.03 -0.00 -0.04 2.34 2.24 2qenA1 GLU 68 HG3 -0.04 0.03 -0.22 -0.04 2.34 2.07 2qenA1 ARG 69 H -0.11 0.16 0.07 -0.55 8.46 8.03 2qenA1 ARG 69 HA -0.08 0.21 0.80 -0.75 4.34 4.51 2qenA1 ARG 69 HB2 0.01 0.07 0.09 -0.04 1.90 2.02 2qenA1 ARG 69 HB3 -0.00 -0.01 0.11 -0.04 1.80 1.86 2qenA1 ARG 69 HG2 -0.03 0.06 -0.10 -0.04 1.67 1.57 2qenA1 ARG 69 HG3 -0.02 -0.04 -0.02 -0.04 1.67 1.55 2qenA1 ARG 69 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 2qenA1 ARG 69 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 2qenA1 GLY 70 H -0.40 0.44 -0.11 -0.55 8.43 7.82 2qenA1 GLY 70 HA2 -1.30 -0.01 0.25 -0.51 4.01 2.45 2qenA1 GLY 70 HA3 -0.35 0.04 0.52 -0.51 4.01 3.70 2qenA1 HIS 71 H -0.08 0.27 0.07 -0.55 8.41 8.12 2qenA1 HIS 71 HA 0.18 0.25 0.71 -0.75 4.63 5.02 2qenA1 HIS 71 HB2 0.02 0.19 -0.39 -0.04 3.26 3.04 2qenA1 HIS 71 HB3 -0.02 -0.09 -0.22 -0.04 3.20 2.82 2qenA1 HIS 71 HD2 0.10 0.10 0.09 -0.04 6.97 7.22 2qenA1 HIS 71 HE1 -0.06 -0.15 -0.09 -0.04 7.75 7.40 2qenA1 ILE 72 H -0.45 0.66 0.31 -0.55 8.25 8.23 2qenA1 ILE 72 HA -0.10 0.18 0.89 -0.75 4.18 4.40 2qenA1 ILE 72 HB 0.13 -0.08 -0.00 -0.04 1.89 1.89 2qenA1 ILE 72 HG12 0.12 0.05 -0.43 -0.04 1.49 1.19 2qenA1 ILE 72 HG13 0.16 -0.03 -0.67 -0.04 1.21 0.63 2qenA1 ILE 72 HG23 0.16 0.01 -0.11 -0.04 0.93 0.95 2qenA1 ILE 72 HD13 0.22 0.01 -0.22 -0.04 0.88 0.85 2qenA1 THR 73 H -0.12 0.16 0.16 -0.55 8.28 7.93 2qenA1 THR 73 HA -0.40 0.18 0.94 -0.75 4.39 4.35 2qenA1 THR 73 HB -0.07 -0.03 0.18 -0.04 4.32 4.36 2qenA1 THR 73 HG23 0.04 0.07 -0.03 -0.04 1.22 1.25 2qenA1 ARG 74 H -0.20 0.20 0.19 -0.55 8.46 8.10 2qenA1 ARG 74 HA 0.26 0.08 0.50 -0.75 4.34 4.42 2qenA1 ARG 74 HB2 0.04 0.00 0.17 -0.04 1.90 2.07 2qenA1 ARG 74 HB3 0.01 0.02 0.16 -0.04 1.80 1.95 2qenA1 ARG 74 HG2 0.07 0.09 -0.14 -0.04 1.67 1.65 2qenA1 ARG 74 HG3 0.12 -0.08 0.05 -0.04 1.67 1.73 2qenA1 ARG 74 HD2 0.03 0.09 0.09 -0.04 3.22 3.38 2qenA1 ARG 74 HD3 0.04 -0.06 0.06 -0.04 3.22 3.22 2qenA1 GLU 75 H 0.01 0.11 -0.07 -0.55 8.60 8.10 2qenA1 GLU 75 HA 0.05 0.18 0.28 -0.75 4.29 4.04 2qenA1 GLU 75 HB2 0.02 0.07 0.02 -0.04 2.09 2.16 2qenA1 GLU 75 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 2qenA1 GLU 75 HG2 0.03 0.04 -0.25 -0.04 2.34 2.13 2qenA1 GLU 75 HG3 0.03 -0.08 -0.09 -0.04 2.34 2.17 2qenA1 GLU 76 H 0.03 0.02 -0.29 -0.55 8.60 7.81 2qenA1 GLU 76 HA 0.05 0.11 0.45 -0.75 4.29 4.14 2qenA1 GLU 76 HB2 0.02 -0.08 0.16 -0.04 2.09 2.15 2qenA1 GLU 76 HB3 0.04 0.10 0.00 -0.04 1.99 2.09 2qenA1 GLU 76 HG2 0.02 0.08 0.05 -0.04 2.34 2.45 2qenA1 GLU 76 HG3 0.02 -0.07 0.01 -0.04 2.34 2.26 2qenA1 LEU 77 H 0.12 0.45 -0.09 -0.55 8.37 8.30 2qenA1 LEU 77 HA 0.14 0.04 0.43 -0.75 4.35 4.21 2qenA1 LEU 77 HB2 0.29 0.11 0.10 -0.04 1.64 2.10 2qenA1 LEU 77 HB3 0.20 0.05 0.05 -0.04 1.64 1.90 2qenA1 LEU 77 HG 0.22 -0.01 -0.04 -0.04 1.64 1.77 2qenA1 LEU 77 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 2qenA1 LEU 77 HD23 0.28 -0.00 -0.06 -0.04 0.89 1.07 2qenA1 ILE 78 H 0.11 0.61 -0.12 -0.55 8.25 8.30 2qenA1 ILE 78 HA 0.10 0.00 0.39 -0.75 4.18 3.92 2qenA1 ILE 78 HB 0.07 0.06 0.12 -0.04 1.89 2.10 2qenA1 ILE 78 HG12 0.05 -0.06 -0.08 -0.04 1.49 1.36 2qenA1 ILE 78 HG13 0.09 0.09 0.04 -0.04 1.21 1.39 2qenA1 ILE 78 HG23 0.08 0.00 -0.11 -0.04 0.93 0.87 2qenA1 ILE 78 HD13 0.03 -0.04 -0.24 -0.04 0.88 0.60 2qenA1 LYS 79 H 0.08 0.56 -0.11 -0.55 8.42 8.39 2qenA1 LYS 79 HA 0.08 0.04 0.44 -0.75 4.32 4.13 2qenA1 LYS 79 HB2 0.05 0.04 0.17 -0.04 1.87 2.09 2qenA1 LYS 79 HB3 0.05 0.07 0.14 -0.04 1.79 2.01 2qenA1 LYS 79 HG2 0.04 -0.00 -0.04 -0.04 1.46 1.42 2qenA1 LYS 79 HG3 0.04 -0.00 0.08 -0.04 1.46 1.54 2qenA1 LYS 79 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 2qenA1 LYS 79 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 2qenA1 LYS 79 HE2 0.03 0.02 -0.02 -0.04 2.99 2.97 2qenA1 LYS 79 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2qenA1 GLU 80 H 0.08 0.46 -0.27 -0.55 8.60 8.32 2qenA1 GLU 80 HA 0.06 0.03 0.56 -0.75 4.29 4.19 2qenA1 GLU 80 HB2 0.07 0.03 0.11 -0.04 2.09 2.26 2qenA1 GLU 80 HB3 0.09 0.08 0.14 -0.04 1.99 2.26 2qenA1 GLU 80 HG2 0.06 -0.08 -0.03 -0.04 2.34 2.25 2qenA1 GLU 80 HG3 0.05 0.01 -0.13 -0.04 2.34 2.23 2qenA1 LEU 81 H 0.10 0.55 -0.01 -0.55 8.37 8.47 2qenA1 LEU 81 HA 0.06 0.02 0.52 -0.75 4.35 4.19 2qenA1 LEU 81 HB2 0.11 0.13 0.15 -0.04 1.64 2.00 2qenA1 LEU 81 HB3 0.09 -0.02 -0.07 -0.04 1.64 1.60 2qenA1 LEU 81 HG 0.12 0.00 -0.01 -0.04 1.64 1.72 2qenA1 LEU 81 HD13 0.20 -0.03 -0.11 -0.04 0.93 0.95 2qenA1 LEU 81 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 2qenA1 GLN 82 H 0.15 0.56 -0.19 -0.55 8.47 8.45 2qenA1 GLN 82 HA 0.10 -0.01 0.37 -0.75 4.36 4.07 2qenA1 GLN 82 HB2 0.09 0.13 0.19 -0.04 2.15 2.51 2qenA1 GLN 82 HB3 0.02 -0.01 -0.01 -0.04 2.02 1.97 2qenA1 GLN 82 HG2 0.10 -0.06 -0.08 -0.04 2.40 2.32 2qenA1 GLN 82 HG3 0.32 0.03 -0.02 -0.04 2.39 2.67 2qenA1 GLN 82 HE21 0.08 0.37 0.07 -0.04 6.97 7.45 2qenA1 GLN 82 HE22 0.12 0.23 0.07 -0.04 7.69 8.07 2qenA1 SER 83 H 0.06 0.46 -0.07 -0.55 8.46 8.36 2qenA1 SER 83 HA 0.02 0.03 0.43 -0.75 4.49 4.22 2qenA1 SER 83 HB2 0.03 -0.03 0.09 -0.04 3.95 4.00 2qenA1 SER 83 HB3 0.03 -0.01 0.12 -0.04 3.93 4.03 2qenA1 THR 84 H 0.04 0.39 -0.28 -0.55 8.28 7.89 2qenA1 THR 84 HA 0.04 0.08 0.55 -0.75 4.39 4.31 2qenA1 THR 84 HB 0.03 0.02 0.09 -0.04 4.32 4.41 2qenA1 THR 84 HG23 0.03 0.00 0.04 -0.04 1.22 1.25 2qenA1 ILE 85 H 0.02 0.33 -0.21 -0.55 8.25 7.84 2qenA1 ILE 85 HA -0.01 0.18 0.71 -0.75 4.18 4.30 2qenA1 ILE 85 HB -0.05 -0.01 0.04 -0.04 1.89 1.83 2qenA1 ILE 85 HG12 -0.26 -0.08 0.08 -0.04 1.49 1.19 2qenA1 ILE 85 HG13 -0.45 0.08 0.06 -0.04 1.21 0.86 2qenA1 ILE 85 HG23 -0.18 -0.00 -0.08 -0.04 0.93 0.63 2qenA1 ILE 85 HD13 -0.36 -0.02 -0.05 -0.04 0.88 0.41 2qenA1 SER 86 H 0.03 0.20 -0.56 -0.55 8.46 7.58 2qenA1 SER 86 HA 0.10 -0.12 0.62 -0.75 4.49 4.34 2qenA1 SER 86 HB2 0.02 0.09 0.12 -0.04 3.95 4.13 2qenA1 SER 86 HB3 0.03 -0.11 0.11 -0.04 3.93 3.91 2qenA1 PRO 87 HA 0.07 0.01 0.45 -0.51 4.44 4.46 2qenA1 PRO 87 HB2 0.05 -0.15 0.06 -0.04 2.28 2.21 2qenA1 PRO 87 HB3 0.04 0.06 0.14 -0.04 2.02 2.22 2qenA1 PRO 87 HG2 0.05 -0.02 0.16 -0.04 2.03 2.19 2qenA1 PRO 87 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 2qenA1 PRO 87 HD2 0.06 0.22 0.56 -0.04 3.68 4.49 2qenA1 PRO 87 HD3 0.04 0.07 0.06 -0.04 3.65 3.78 2qenA1 PHE 88 H 0.18 0.14 0.22 -0.55 8.34 8.32 2qenA1 PHE 88 HA 0.06 0.35 0.56 -0.75 4.62 4.84 2qenA1 PHE 88 HB2 -0.09 0.07 0.13 -0.04 3.15 3.22 2qenA1 PHE 88 HB3 -0.04 -0.06 0.11 -0.04 3.06 3.04 2qenA1 PHE 88 HD2 -0.08 0.08 0.08 -0.04 7.28 7.31 2qenA1 PHE 88 HE2 -0.08 0.09 -0.02 -0.04 7.38 7.32 2qenA1 PHE 88 HZ 0.02 0.05 -0.11 -0.04 7.32 7.23 2qenA1 GLN 89 H 0.05 0.05 -0.14 -0.55 8.47 7.89 2qenA1 GLN 89 HA -0.14 0.13 0.48 -0.75 4.36 4.07 2qenA1 GLN 89 HB2 0.00 -0.05 0.06 -0.04 2.15 2.12 2qenA1 GLN 89 HB3 -0.03 0.07 -0.03 -0.04 2.02 1.98 2qenA1 GLN 89 HG2 -0.03 0.07 0.03 -0.04 2.40 2.44 2qenA1 GLN 89 HG3 0.01 -0.06 0.03 -0.04 2.39 2.33 2qenA1 GLN 89 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.92 2qenA1 GLN 89 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.67 2qenA1 LYS 90 H 0.03 0.18 -0.29 -0.55 8.42 7.78 2qenA1 LYS 90 HA -0.03 0.05 0.53 -0.75 4.32 4.12 2qenA1 LYS 90 HB2 0.03 -0.08 0.10 -0.04 1.87 1.87 2qenA1 LYS 90 HB3 0.08 0.25 0.08 -0.04 1.79 2.16 2qenA1 LYS 90 HG2 -0.01 0.03 -0.12 -0.04 1.46 1.32 2qenA1 LYS 90 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.40 2qenA1 LYS 90 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 2qenA1 LYS 90 HD3 0.06 0.09 -0.04 -0.04 1.68 1.75 2qenA1 LYS 90 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.94 2qenA1 LYS 90 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 2qenA1 PHE 91 H 0.18 0.25 -0.18 -0.55 8.34 8.03 2qenA1 PHE 91 HA 0.06 0.08 0.47 -0.75 4.62 4.48 2qenA1 PHE 91 HB2 0.18 0.09 0.16 -0.04 3.15 3.54 2qenA1 PHE 91 HB3 -0.17 0.07 0.16 -0.04 3.06 3.08 2qenA1 PHE 91 HD2 0.27 0.01 -0.07 -0.04 7.28 7.44 2qenA1 PHE 91 HE2 0.31 0.08 0.02 -0.04 7.38 7.75 2qenA1 PHE 91 HZ 0.10 -0.16 0.07 -0.04 7.32 7.30 2qenA1 GLN 92 H -0.25 0.59 0.03 -0.55 8.47 8.30 2qenA1 GLN 92 HA -0.08 -0.03 0.46 -0.75 4.36 3.95 2qenA1 GLN 92 HB2 -0.23 -0.02 0.15 -0.04 2.15 2.01 2qenA1 GLN 92 HB3 -0.15 0.15 0.08 -0.04 2.02 2.06 2qenA1 GLN 92 HG2 -0.38 0.02 -0.02 -0.04 2.40 1.98 2qenA1 GLN 92 HG3 -1.34 0.04 0.05 -0.04 2.39 1.11 2qenA1 GLN 92 HE21 0.06 -0.19 -0.14 -0.04 6.97 6.65 2qenA1 GLN 92 HE22 0.01 0.43 -0.16 -0.04 7.69 7.92 2qenA1 SER 93 H -0.10 0.39 -0.34 -0.55 8.46 7.86 2qenA1 SER 93 HA -0.08 0.04 0.60 -0.75 4.49 4.29 2qenA1 SER 93 HB2 -0.07 -0.05 0.12 -0.04 3.95 3.91 2qenA1 SER 93 HB3 -0.08 0.08 0.20 -0.04 3.93 4.09 2qenA1 LYS 94 H -0.22 0.43 -0.10 -0.55 8.42 7.98 2qenA1 LYS 94 HA -0.30 0.01 0.46 -0.75 4.32 3.73 2qenA1 LYS 94 HB2 -0.36 0.01 0.16 -0.04 1.87 1.63 2qenA1 LYS 94 HB3 -0.83 0.06 0.18 -0.04 1.79 1.16 2qenA1 LYS 94 HG2 -1.02 0.04 -0.10 -0.04 1.46 0.33 2qenA1 LYS 94 HG3 -0.44 -0.08 0.05 -0.04 1.46 0.95 2qenA1 LYS 94 HD2 -0.42 -0.06 -0.00 -0.04 1.69 1.16 2qenA1 LYS 94 HD3 -1.34 0.05 -0.05 -0.04 1.68 0.30 2qenA1 LYS 94 HE2 -0.35 0.06 0.03 -0.04 2.99 2.68 2qenA1 LYS 94 HE3 -0.24 -0.12 0.02 -0.04 2.99 2.61 2qenA1 PHE 95 H -0.24 0.56 -0.00 -0.55 8.34 8.10 2qenA1 PHE 95 HA -0.13 0.19 0.76 -0.75 4.62 4.69 2qenA1 PHE 95 HB2 -0.23 -0.00 0.03 -0.04 3.15 2.90 2qenA1 PHE 95 HB3 -0.10 -0.00 0.12 -0.04 3.06 3.04 2qenA1 PHE 95 HD2 -0.83 0.02 0.03 -0.04 7.28 6.45 2qenA1 PHE 95 HE2 -0.49 0.06 -0.13 -0.04 7.38 6.77 2qenA1 PHE 95 HZ -0.18 0.16 -0.34 -0.04 7.32 6.92 2qenA1 LYS 96 H -0.06 0.15 -0.53 -0.55 8.42 7.42 2qenA1 LYS 96 HA -0.03 0.12 0.37 -0.75 4.32 4.03 2qenA1 LYS 96 HB2 0.01 0.13 -0.05 -0.04 1.87 1.92 2qenA1 LYS 96 HB3 -0.01 -0.11 0.13 -0.04 1.79 1.76 2qenA1 LYS 96 HG2 -0.06 0.13 -0.23 -0.04 1.46 1.27 2qenA1 LYS 96 HG3 -0.03 -0.06 -0.07 -0.04 1.46 1.26 2qenA1 LYS 96 HD2 -0.03 -0.11 0.01 -0.04 1.69 1.53 2qenA1 LYS 96 HD3 -0.04 0.03 0.06 -0.04 1.68 1.69 2qenA1 LYS 96 HE2 -0.07 0.31 0.10 -0.04 2.99 3.30 2qenA1 LYS 96 HE3 -0.05 -0.04 0.02 -0.04 2.99 2.88 2qenA1 ILE 97 H -0.01 0.28 0.14 -0.55 8.25 8.11 2qenA1 ILE 97 HA 0.05 0.15 0.82 -0.75 4.18 4.45 2qenA1 ILE 97 HB 0.01 -0.07 0.06 -0.04 1.89 1.84 2qenA1 ILE 97 HG12 0.15 0.04 -0.09 -0.04 1.49 1.55 2qenA1 ILE 97 HG13 0.14 0.09 -0.44 -0.04 1.21 0.95 2qenA1 ILE 97 HG23 0.15 -0.00 -0.13 -0.04 0.93 0.91 2qenA1 ILE 97 HD13 0.39 -0.01 -0.14 -0.04 0.88 1.07 2qenA1 SER 98 H 0.04 0.12 0.16 -0.55 8.46 8.23 2qenA1 SER 98 HA 0.01 0.17 0.74 -0.75 4.49 4.65 2qenA1 SER 98 HB2 0.02 -0.04 0.01 -0.04 3.95 3.90 2qenA1 SER 98 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 2qenA1 LEU 99 H 0.06 0.02 0.06 -0.55 8.37 7.96 2qenA1 LEU 99 HA 0.06 -0.01 0.43 -0.75 4.35 4.08 2qenA1 LEU 99 HB2 0.10 -0.01 0.08 -0.04 1.64 1.76 2qenA1 LEU 99 HB3 0.10 0.05 -0.18 -0.04 1.64 1.57 2qenA1 LEU 99 HG 0.05 0.01 0.04 -0.04 1.64 1.69 2qenA1 LEU 99 HD13 0.03 0.02 -0.17 -0.04 0.93 0.77 2qenA1 LEU 99 HD23 0.04 -0.00 0.03 -0.04 0.89 0.92 2qenA1 ASN 100 H 0.07 0.09 0.17 -0.55 8.53 8.32 2qenA1 ASN 100 HA 0.29 0.20 0.81 -0.75 4.76 5.31 2qenA1 ASN 100 HB2 0.05 -0.04 0.04 -0.04 2.88 2.89 2qenA1 ASN 100 HB3 0.06 -0.03 -0.05 -0.04 2.79 2.73 2qenA1 ASN 100 HD21 0.03 0.02 -0.03 -0.04 7.03 7.02 2qenA1 ASN 100 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.66 2qenA1 LEU 101 H -0.05 0.20 0.07 -0.55 8.37 8.04 2qenA1 LEU 101 HA -0.10 0.18 0.91 -0.75 4.35 4.59 2qenA1 LEU 101 HB2 -0.72 0.02 0.11 -0.04 1.64 1.01 2qenA1 LEU 101 HB3 -0.58 -0.13 -0.05 -0.04 1.64 0.85 2qenA1 LEU 101 HG -0.57 0.06 -0.23 -0.04 1.64 0.86 2qenA1 LEU 101 HD13 -0.95 0.02 -0.08 -0.04 0.93 -0.11 2qenA1 LEU 101 HD23 -0.08 0.02 -0.15 -0.04 0.89 0.63 2qenA1 LYS 102 H -0.01 0.25 0.10 -0.55 8.42 8.21 2qenA1 LYS 102 HA -0.03 0.12 0.42 -0.75 4.32 4.07 2qenA1 LYS 102 HB2 0.02 0.07 0.08 -0.04 1.87 2.00 2qenA1 LYS 102 HB3 0.05 -0.01 0.10 -0.04 1.79 1.89 2qenA1 LYS 102 HG2 0.04 -0.01 -0.18 -0.04 1.46 1.27 2qenA1 LYS 102 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 2qenA1 LYS 102 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 2qenA1 LYS 102 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 2qenA1 LYS 102 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2qenA1 LYS 102 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 2qenA1 PHE 103 H 0.10 0.12 -0.15 -0.55 8.34 7.85 2qenA1 PHE 103 HA -0.02 0.07 0.11 -0.75 4.62 4.02 2qenA1 PHE 103 HB2 -0.01 0.01 0.02 -0.04 3.15 3.12 2qenA1 PHE 103 HB3 -0.03 -0.02 0.00 -0.04 3.06 2.97 2qenA1 PHE 103 HD2 -0.07 -0.02 -0.11 -0.04 7.28 7.03 2qenA1 PHE 103 HE2 -0.16 0.03 -0.17 -0.04 7.38 7.04 2qenA1 PHE 103 HZ -0.18 0.09 -0.16 -0.04 7.32 7.02 2qenA1 LEU 104 H -0.50 0.18 -0.66 -0.55 8.37 6.85 2qenA1 LEU 104 HA -0.33 0.12 0.43 -0.75 4.35 3.82 2qenA1 LEU 104 HB2 -0.29 0.11 0.03 -0.04 1.64 1.45 2qenA1 LEU 104 HB3 -0.22 -0.00 0.03 -0.04 1.64 1.40 2qenA1 LEU 104 HG -0.99 -0.10 -0.06 -0.04 1.64 0.45 2qenA1 LEU 104 HD13 -0.37 0.00 0.00 -0.04 0.93 0.53 2qenA1 LEU 104 HD23 -0.59 0.02 -0.06 -0.04 0.89 0.22 2qenA1 THR 105 H -0.10 0.40 -0.10 -0.55 8.28 7.93 2qenA1 THR 105 HA -0.03 0.08 0.57 -0.75 4.39 4.25 2qenA1 THR 105 HB -0.01 0.03 -0.01 -0.04 4.32 4.28 2qenA1 THR 105 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.20 2qenA1 LEU 106 H -0.00 0.22 -0.51 -0.55 8.37 7.53 2qenA1 LEU 106 HA 0.02 0.06 0.42 -0.75 4.35 4.09 2qenA1 LEU 106 HB2 0.08 0.06 -0.06 -0.04 1.64 1.68 2qenA1 LEU 106 HB3 0.05 0.00 -0.11 -0.04 1.64 1.54 2qenA1 LEU 106 HG 0.04 0.09 -0.15 -0.04 1.64 1.58 2qenA1 LEU 106 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.82 2qenA1 LEU 106 HD23 0.02 -0.00 -0.21 -0.04 0.89 0.66 2qenA1 GLU 107 H 0.03 0.09 0.11 -0.55 8.60 8.28 2qenA1 GLU 107 HA 0.03 0.20 0.54 -0.75 4.29 4.31 2qenA1 GLU 107 HB2 0.02 -0.10 0.05 -0.04 2.09 2.02 2qenA1 GLU 107 HB3 0.02 0.10 0.11 -0.04 1.99 2.17 2qenA1 GLU 107 HG2 0.02 0.04 0.14 -0.04 2.34 2.49 2qenA1 GLU 107 HG3 0.02 -0.14 0.04 -0.04 2.34 2.23 2qenA1 PRO 108 HA 0.07 0.10 0.32 -0.51 4.44 4.41 2qenA1 PRO 108 HB2 0.04 -0.06 0.05 -0.04 2.28 2.27 2qenA1 PRO 108 HB3 0.06 0.04 0.12 -0.04 2.02 2.20 2qenA1 PRO 108 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 2qenA1 PRO 108 HG3 0.06 0.12 0.06 -0.04 2.03 2.22 2qenA1 PRO 108 HD2 0.03 0.04 0.21 -0.04 3.68 3.93 2qenA1 PRO 108 HD3 0.04 0.32 0.26 -0.04 3.65 4.23 2qenA1 ARG 109 H 0.03 0.12 -0.27 -0.55 8.46 7.79 2qenA1 ARG 109 HA 0.02 -0.02 0.41 -0.75 4.34 4.00 2qenA1 ARG 109 HB2 0.02 -0.01 -0.01 -0.04 1.90 1.86 2qenA1 ARG 109 HB3 0.02 0.05 -0.07 -0.04 1.80 1.75 2qenA1 ARG 109 HG2 0.01 -0.02 0.05 -0.04 1.67 1.67 2qenA1 ARG 109 HG3 0.02 -0.03 0.03 -0.04 1.67 1.65 2qenA1 ARG 109 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 2qenA1 ARG 109 HD3 0.01 0.02 -0.01 -0.04 3.22 3.21 2qenA1 LYS 110 H 0.03 0.49 -0.39 -0.55 8.42 8.00 2qenA1 LYS 110 HA 0.02 0.17 0.74 -0.75 4.32 4.50 2qenA1 LYS 110 HB2 0.02 0.04 0.04 -0.04 1.87 1.94 2qenA1 LYS 110 HB3 0.02 -0.01 0.13 -0.04 1.79 1.89 2qenA1 LYS 110 HG2 0.01 0.06 -0.15 -0.04 1.46 1.34 2qenA1 LYS 110 HG3 0.02 -0.12 -0.21 -0.04 1.46 1.11 2qenA1 LYS 110 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 2qenA1 LYS 110 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2qenA1 LYS 110 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 2qenA1 LYS 110 HE3 0.01 0.01 -0.04 -0.04 2.99 2.94 2qenA1 LEU 111 H 0.03 0.39 -0.22 -0.55 8.37 8.03 2qenA1 LEU 111 HA 0.03 0.13 0.90 -0.75 4.35 4.65 2qenA1 LEU 111 HB2 0.05 0.05 0.00 -0.04 1.64 1.71 2qenA1 LEU 111 HB3 0.03 -0.00 -0.09 -0.04 1.64 1.53 2qenA1 LEU 111 HG 0.07 0.02 -0.31 -0.04 1.64 1.38 2qenA1 LEU 111 HD13 0.18 0.04 -0.14 -0.04 0.93 0.97 2qenA1 LEU 111 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 2qenA1 SER 112 H -0.00 0.12 0.14 -0.55 8.46 8.17 2qenA1 SER 112 HA -0.01 0.23 0.90 -0.75 4.49 4.86 2qenA1 SER 112 HB2 -0.04 0.00 0.15 -0.04 3.95 4.01 2qenA1 SER 112 HB3 -0.02 0.14 0.06 -0.04 3.93 4.07 2qenA1 LEU 113 H -0.05 0.19 0.13 -0.55 8.37 8.10 2qenA1 LEU 113 HA -0.04 0.13 0.45 -0.75 4.35 4.13 2qenA1 LEU 113 HB2 -0.17 -0.02 0.11 -0.04 1.64 1.52 2qenA1 LEU 113 HB3 -0.32 0.08 -0.02 -0.04 1.64 1.34 2qenA1 LEU 113 HG -0.02 -0.02 0.05 -0.04 1.64 1.61 2qenA1 LEU 113 HD13 -0.22 0.01 -0.05 -0.04 0.93 0.63 2qenA1 LEU 113 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.81 2qenA1 ARG 114 H -0.11 0.07 -0.12 -0.55 8.46 7.76 2qenA1 ARG 114 HA -0.03 0.15 0.40 -0.75 4.34 4.11 2qenA1 ARG 114 HB2 -0.19 -0.02 0.09 -0.04 1.90 1.74 2qenA1 ARG 114 HB3 -0.13 -0.01 -0.01 -0.04 1.80 1.61 2qenA1 ARG 114 HG2 -0.35 0.05 -0.09 -0.04 1.67 1.24 2qenA1 ARG 114 HG3 -0.36 0.04 0.02 -0.04 1.67 1.33 2qenA1 ARG 114 HD2 -0.64 0.03 -0.02 -0.04 3.22 2.55 2qenA1 ARG 114 HD3 -0.34 -0.05 -0.01 -0.04 3.22 2.78 2qenA1 GLU 115 H -0.03 0.01 -0.25 -0.55 8.60 7.79 2qenA1 GLU 115 HA 0.02 0.10 0.42 -0.75 4.29 4.06 2qenA1 GLU 115 HB2 -0.01 -0.09 0.13 -0.04 2.09 2.08 2qenA1 GLU 115 HB3 -0.01 0.14 0.10 -0.04 1.99 2.18 2qenA1 GLU 115 HG2 0.03 -0.00 -0.08 -0.04 2.34 2.25 2qenA1 GLU 115 HG3 0.02 0.04 0.04 -0.04 2.34 2.39 2qenA1 VAL 116 H -0.06 0.38 -0.21 -0.55 8.24 7.80 2qenA1 VAL 116 HA -0.46 -0.02 0.38 -0.75 4.13 3.28 2qenA1 VAL 116 HB -0.03 0.12 0.12 -0.04 2.12 2.29 2qenA1 VAL 116 HG13 -0.79 0.00 -0.18 -0.04 0.97 -0.04 2qenA1 VAL 116 HG23 -0.38 0.02 -0.03 -0.04 0.95 0.52 2qenA1 PHE 117 H 0.29 0.46 -0.15 -0.55 8.34 8.39 2qenA1 PHE 117 HA -0.04 0.05 0.41 -0.75 4.62 4.29 2qenA1 PHE 117 HB2 0.08 0.03 0.13 -0.04 3.15 3.35 2qenA1 PHE 117 HB3 0.11 0.05 -0.03 -0.04 3.06 3.15 2qenA1 PHE 117 HD2 0.06 0.01 -0.05 -0.04 7.28 7.25 2qenA1 PHE 117 HE2 0.24 -0.00 -0.08 -0.04 7.38 7.49 2qenA1 PHE 117 HZ 0.57 -0.03 -0.09 -0.04 7.32 7.73 2qenA1 ARG 118 H 0.16 0.51 -0.16 -0.55 8.46 8.41 2qenA1 ARG 118 HA 0.11 0.08 0.49 -0.75 4.34 4.27 2qenA1 ARG 118 HB2 0.08 0.07 0.16 -0.04 1.90 2.16 2qenA1 ARG 118 HB3 0.08 -0.02 -0.02 -0.04 1.80 1.80 2qenA1 ARG 118 HG2 0.25 0.03 -0.00 -0.04 1.67 1.90 2qenA1 ARG 118 HG3 0.23 0.17 0.02 -0.04 1.67 2.05 2qenA1 ARG 118 HD2 0.10 0.00 -0.02 -0.04 3.22 3.26 2qenA1 ARG 118 HD3 0.18 0.01 -0.05 -0.04 3.22 3.32 2qenA1 GLU 119 H 0.02 0.44 -0.09 -0.55 8.60 8.42 2qenA1 GLU 119 HA 0.01 0.04 0.56 -0.75 4.29 4.15 2qenA1 GLU 119 HB2 0.07 0.15 0.16 -0.04 2.09 2.43 2qenA1 GLU 119 HB3 0.08 -0.06 0.04 -0.04 1.99 2.01 2qenA1 GLU 119 HG2 0.05 0.01 0.09 -0.04 2.34 2.45 2qenA1 GLU 119 HG3 0.06 0.15 0.10 -0.04 2.34 2.60 2qenA1 LEU 120 H -0.11 0.42 -0.23 -0.55 8.37 7.90 2qenA1 LEU 120 HA -0.36 0.03 0.45 -0.75 4.35 3.71 2qenA1 LEU 120 HB2 -0.27 0.11 0.09 -0.04 1.64 1.53 2qenA1 LEU 120 HB3 -0.37 0.02 -0.06 -0.04 1.64 1.20 2qenA1 LEU 120 HG -0.27 0.13 -0.00 -0.04 1.64 1.45 2qenA1 LEU 120 HD13 -0.38 -0.02 -0.11 -0.04 0.93 0.38 2qenA1 LEU 120 HD23 -0.49 -0.01 -0.08 -0.04 0.89 0.27 2qenA1 ASN 121 H -0.04 0.49 -0.15 -0.55 8.53 8.29 2qenA1 ASN 121 HA 0.01 0.13 0.45 -0.75 4.76 4.60 2qenA1 ASN 121 HB2 0.03 0.06 0.08 -0.04 2.88 3.01 2qenA1 ASN 121 HB3 0.02 0.10 0.14 -0.04 2.79 3.01 2qenA1 ASN 121 HD21 0.00 0.00 -0.03 -0.04 7.03 6.96 2qenA1 ASN 121 HD22 0.01 0.03 -0.12 -0.04 7.74 7.62 2qenA1 ASP 122 H -0.01 0.50 -0.13 -0.55 8.40 8.21 2qenA1 ASP 122 HA 0.01 0.04 0.47 -0.75 4.63 4.39 2qenA1 ASP 122 HB2 -0.00 0.17 0.18 -0.04 2.71 3.02 2qenA1 ASP 122 HB3 0.01 -0.06 0.01 -0.04 2.70 2.63 2qenA1 LEU 123 H -0.07 0.37 -0.32 -0.55 8.37 7.80 2qenA1 LEU 123 HA 0.02 -0.02 0.47 -0.75 4.35 4.07 2qenA1 LEU 123 HB2 -0.11 -0.03 0.04 -0.04 1.64 1.50 2qenA1 LEU 123 HB3 -0.29 0.21 0.15 -0.04 1.64 1.66 2qenA1 LEU 123 HG -0.01 0.07 -0.16 -0.04 1.64 1.50 2qenA1 LEU 123 HD13 0.22 -0.02 -0.03 -0.04 0.93 1.06 2qenA1 LEU 123 HD23 -0.34 -0.02 -0.07 -0.04 0.89 0.42 2qenA1 GLY 124 H -0.01 0.42 -0.22 -0.55 8.43 8.07 2qenA1 GLY 124 HA2 0.12 -0.00 0.12 -0.51 4.01 3.74 2qenA1 GLY 124 HA3 0.08 0.28 0.28 -0.51 4.01 4.14 2qenA1 GLU 125 H 0.02 0.34 -0.42 -0.55 8.60 8.00 2qenA1 GLU 125 HA 0.02 0.08 0.35 -0.75 4.29 3.98 2qenA1 GLU 125 HB2 0.02 0.19 0.15 -0.04 2.09 2.40 2qenA1 GLU 125 HB3 0.02 -0.06 -0.06 -0.04 1.99 1.85 2qenA1 GLU 125 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2qenA1 GLU 125 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 2qenA1 GLU 126 H 0.04 0.29 -0.30 -0.55 8.60 8.07 2qenA1 GLU 126 HA 0.03 0.05 0.62 -0.75 4.29 4.23 2qenA1 GLU 126 HB2 0.04 -0.08 0.13 -0.04 2.09 2.13 2qenA1 GLU 126 HB3 0.06 0.12 0.17 -0.04 1.99 2.30 2qenA1 GLU 126 HG2 0.04 0.13 -0.15 -0.04 2.34 2.32 2qenA1 GLU 126 HG3 0.03 -0.02 0.10 -0.04 2.34 2.41 2qenA1 LEU 127 H 0.06 0.37 -0.08 -0.55 8.37 8.17 2qenA1 LEU 127 HA 0.03 0.08 0.45 -0.75 4.35 4.16 2qenA1 LEU 127 HB2 0.08 0.03 0.05 -0.04 1.64 1.75 2qenA1 LEU 127 HB3 0.01 0.02 0.11 -0.04 1.64 1.73 2qenA1 LEU 127 HG 0.10 -0.08 0.01 -0.04 1.64 1.63 2qenA1 LEU 127 HD13 0.24 -0.02 -0.12 -0.04 0.93 1.00 2qenA1 LEU 127 HD23 0.03 -0.00 0.02 -0.04 0.89 0.90 2qenA1 GLY 128 H 0.03 0.47 -0.36 -0.55 8.43 8.02 2qenA1 GLY 128 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 2qenA1 GLY 128 HA3 0.00 0.10 0.80 -0.51 4.01 4.40 2qenA1 GLU 129 H 0.02 0.23 -0.18 -0.55 8.60 8.12 2qenA1 GLU 129 HA 0.03 0.18 0.71 -0.75 4.29 4.46 2qenA1 GLU 129 HB2 -0.01 -0.03 -0.38 -0.04 2.09 1.63 2qenA1 GLU 129 HB3 -0.03 -0.03 -0.14 -0.04 1.99 1.75 2qenA1 GLU 129 HG2 -0.01 -0.07 -0.27 -0.04 2.34 1.95 2qenA1 GLU 129 HG3 0.01 0.08 -0.15 -0.04 2.34 2.23 2qenA1 PHE 130 H 0.13 0.62 0.32 -0.55 8.34 8.85 2qenA1 PHE 130 HA -0.04 0.29 0.79 -0.75 4.62 4.91 2qenA1 PHE 130 HB2 -0.01 -0.04 -0.05 -0.04 3.15 3.01 2qenA1 PHE 130 HB3 -0.04 -0.01 0.10 -0.04 3.06 3.06 2qenA1 PHE 130 HD2 -0.03 -0.01 -0.22 -0.04 7.28 6.99 2qenA1 PHE 130 HE2 -0.06 -0.05 -0.12 -0.04 7.38 7.10 2qenA1 PHE 130 HZ -0.24 -0.02 -0.15 -0.04 7.32 6.87 2qenA1 ILE 131 H -0.73 0.61 0.29 -0.55 8.25 7.87 2qenA1 ILE 131 HA -0.11 0.31 1.06 -0.75 4.18 4.69 2qenA1 ILE 131 HB -0.22 0.02 0.06 -0.04 1.89 1.72 2qenA1 ILE 131 HG12 0.01 -0.02 -0.18 -0.04 1.49 1.25 2qenA1 ILE 131 HG13 -0.11 -0.02 -0.31 -0.04 1.21 0.74 2qenA1 ILE 131 HG23 -0.03 -0.04 -0.31 -0.04 0.93 0.52 2qenA1 ILE 131 HD13 0.02 0.01 -0.21 -0.04 0.88 0.66 2qenA1 VAL 132 H -0.04 0.80 0.39 -0.55 8.24 8.84 2qenA1 VAL 132 HA -0.15 0.11 0.99 -0.75 4.13 4.33 2qenA1 VAL 132 HB 0.06 0.01 0.16 -0.04 2.12 2.31 2qenA1 VAL 132 HG13 -0.28 -0.04 -0.13 -0.04 0.97 0.49 2qenA1 VAL 132 HG23 -0.19 0.01 -0.11 -0.04 0.95 0.62 2qenA1 ALA 133 H -0.17 0.80 0.31 -0.55 8.40 8.79 2qenA1 ALA 133 HA -0.00 0.26 1.16 -0.75 4.34 5.01 2qenA1 ALA 133 HB3 -0.03 -0.00 0.00 -0.04 1.41 1.33 2qenA1 PHE 134 H 0.22 0.76 0.39 -0.55 8.34 9.15 2qenA1 PHE 134 HA 0.07 0.21 1.01 -0.75 4.62 5.16 2qenA1 PHE 134 HB2 0.06 0.01 0.27 -0.04 3.15 3.45 2qenA1 PHE 134 HB3 0.11 -0.08 0.04 -0.04 3.06 3.09 2qenA1 PHE 134 HD2 0.10 0.04 -0.06 -0.04 7.28 7.32 2qenA1 PHE 134 HE2 0.31 0.02 -0.10 -0.04 7.38 7.58 2qenA1 PHE 134 HZ 0.57 -0.00 -0.10 -0.04 7.32 7.75 2qenA1 ASP 135 H 0.09 0.76 0.24 -0.55 8.40 8.94 2qenA1 ASP 135 HA 0.06 0.02 0.67 -0.75 4.63 4.62 2qenA1 ASP 135 HB2 0.03 0.13 -0.04 -0.04 2.71 2.79 2qenA1 ASP 135 HB3 0.04 -0.13 0.09 -0.04 2.70 2.66 2qenA1 GLU 136 H 0.06 0.13 0.10 -0.55 8.60 8.33 2qenA1 GLU 136 HA 0.07 -0.00 0.36 -0.75 4.29 3.96 2qenA1 GLU 136 HB2 0.15 0.04 0.20 -0.04 2.09 2.44 2qenA1 GLU 136 HB3 0.32 0.01 0.22 -0.04 1.99 2.49 2qenA1 GLU 136 HG2 0.04 -0.03 -0.17 -0.04 2.34 2.14 2qenA1 GLU 136 HG3 0.07 0.07 -0.01 -0.04 2.34 2.43 2qenA1 ALA 137 H 0.08 0.64 0.18 -0.55 8.40 8.76 2qenA1 ALA 137 HA 0.13 0.05 0.13 -0.75 4.34 3.90 2qenA1 ALA 137 HB3 0.13 0.06 0.10 -0.04 1.41 1.66 2qenA1 GLN 138 H -0.03 0.03 -0.39 -0.55 8.47 7.54 2qenA1 GLN 138 HA -0.23 0.17 0.45 -0.75 4.36 4.00 2qenA1 GLN 138 HB2 -0.20 0.12 -0.12 -0.04 2.15 1.91 2qenA1 GLN 138 HB3 -0.11 -0.04 -0.04 -0.04 2.02 1.79 2qenA1 GLN 138 HG2 -0.58 0.09 -0.24 -0.04 2.40 1.63 2qenA1 GLN 138 HG3 -0.31 0.05 -0.06 -0.04 2.39 2.03 2qenA1 GLN 138 HE21 0.00 -0.23 0.12 -0.04 6.97 6.83 2qenA1 GLN 138 HE22 -0.21 0.16 0.04 -0.04 7.69 7.64 2qenA1 TYR 139 H 0.06 0.42 -0.25 -0.55 8.29 7.97 2qenA1 TYR 139 HA -0.02 0.14 0.53 -0.75 4.56 4.45 2qenA1 TYR 139 HB2 -0.01 0.04 -0.12 -0.04 3.06 2.93 2qenA1 TYR 139 HB3 -0.00 0.05 -0.01 -0.04 2.98 2.98 2qenA1 TYR 139 HD2 -0.56 0.14 0.05 -0.04 7.15 6.74 2qenA1 TYR 139 HE2 -0.25 -0.01 0.01 -0.04 6.85 6.55 2qenA1 LEU 140 H -0.26 0.50 -0.47 -0.55 8.37 7.59 2qenA1 LEU 140 HA -0.01 0.04 0.45 -0.75 4.35 4.08 2qenA1 LEU 140 HB2 -0.50 0.22 0.08 -0.04 1.64 1.39 2qenA1 LEU 140 HB3 -0.18 -0.07 0.11 -0.04 1.64 1.45 2qenA1 LEU 140 HG 0.01 -0.05 0.01 -0.04 1.64 1.56 2qenA1 LEU 140 HD13 -0.13 0.00 -0.00 -0.04 0.93 0.76 2qenA1 LEU 140 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.84 2qenA1 ARG 141 H -0.68 0.34 -0.44 -0.55 8.46 7.13 2qenA1 ARG 141 HA -0.28 0.26 0.33 -0.75 4.34 3.90 2qenA1 ARG 141 HB2 -0.29 0.02 0.11 -0.04 1.90 1.70 2qenA1 ARG 141 HB3 -0.55 0.01 0.12 -0.04 1.80 1.34 2qenA1 ARG 141 HG2 -0.76 0.09 0.05 -0.04 1.67 1.01 2qenA1 ARG 141 HG3 -1.29 -0.02 -0.23 -0.04 1.67 0.08 2qenA1 ARG 141 HD2 -0.30 -0.01 0.00 -0.04 3.22 2.87 2qenA1 ARG 141 HD3 -0.33 0.03 0.05 -0.04 3.22 2.94 2qenA1 PHE 142 H -0.03 0.36 -0.56 -0.55 8.34 7.56 2qenA1 PHE 142 HA 0.12 0.18 0.67 -0.75 4.62 4.84 2qenA1 PHE 142 HB2 0.23 0.11 0.01 -0.04 3.15 3.45 2qenA1 PHE 142 HB3 0.31 0.06 0.10 -0.04 3.06 3.49 2qenA1 PHE 142 HD2 -0.00 0.03 0.03 -0.04 7.28 7.29 2qenA1 PHE 142 HE2 -0.15 -0.03 -0.04 -0.04 7.38 7.11 2qenA1 PHE 142 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.18 2qenA1 TYR 143 H 0.14 0.39 -0.53 -0.55 8.29 7.74 2qenA1 TYR 143 HA -0.10 0.20 0.89 -0.75 4.56 4.79 2qenA1 TYR 143 HB2 -0.03 -0.03 0.09 -0.04 3.06 3.05 2qenA1 TYR 143 HB3 -0.04 0.15 0.19 -0.04 2.98 3.25 2qenA1 TYR 143 HD2 -0.02 -0.08 -0.21 -0.04 7.15 6.80 2qenA1 TYR 143 HE2 -0.03 -0.02 -0.17 -0.04 6.85 6.59 2qenA1 GLY 144 H -0.64 0.59 0.34 -0.55 8.43 8.17 2qenA1 GLY 144 HA2 -0.19 0.01 0.39 -0.51 4.01 3.71 2qenA1 GLY 144 HA3 -0.11 -0.12 0.44 -0.51 4.01 3.71 2qenA1 SER 145 H 0.04 0.05 0.20 -0.55 8.46 8.20 2qenA1 SER 145 HA 0.09 0.29 0.72 -0.75 4.49 4.84 2qenA1 SER 145 HB2 0.03 0.06 0.22 -0.04 3.95 4.22 2qenA1 SER 145 HB3 0.04 0.06 -0.02 -0.04 3.93 3.96 2qenA1 ARG 146 H 0.07 0.04 0.13 -0.55 8.46 8.14 2qenA1 ARG 146 HA 0.03 0.32 0.90 -0.75 4.34 4.84 2qenA1 ARG 146 HB2 0.05 -0.18 0.15 -0.04 1.90 1.88 2qenA1 ARG 146 HB3 0.03 0.07 0.25 -0.04 1.80 2.11 2qenA1 ARG 146 HG2 0.02 0.12 0.04 -0.04 1.67 1.81 2qenA1 ARG 146 HG3 0.03 -0.04 -0.28 -0.04 1.67 1.33 2qenA1 ARG 146 HD2 0.02 -0.12 0.02 -0.04 3.22 3.11 2qenA1 ARG 146 HD3 0.01 0.06 0.03 -0.04 3.22 3.27 2qenA1 GLY 147 H 0.06 0.19 -0.14 -0.55 8.43 8.00 2qenA1 GLY 147 HA2 0.02 0.30 0.36 -0.51 4.01 4.18 2qenA1 GLY 147 HA3 0.04 0.08 0.46 -0.51 4.01 4.09 2qenA1 GLY 148 H 0.14 0.06 -0.09 -0.55 8.43 7.99 2qenA1 GLY 148 HA2 0.25 -0.07 0.30 -0.51 4.01 3.98 2qenA1 GLY 148 HA3 0.19 0.30 0.55 -0.51 4.01 4.55 2qenA1 LYS 149 H 0.08 0.20 -0.25 -0.55 8.42 7.90 2qenA1 LYS 149 HA -0.05 0.16 0.36 -0.75 4.32 4.04 2qenA1 LYS 149 HB2 0.00 0.25 0.12 -0.04 1.87 2.20 2qenA1 LYS 149 HB3 0.00 -0.10 0.10 -0.04 1.79 1.75 2qenA1 LYS 149 HG2 -0.06 -0.10 -0.10 -0.04 1.46 1.17 2qenA1 LYS 149 HG3 -0.06 0.06 0.10 -0.04 1.46 1.51 2qenA1 LYS 149 HD2 -0.02 0.06 0.04 -0.04 1.69 1.73 2qenA1 LYS 149 HD3 -0.02 -0.07 0.00 -0.04 1.68 1.55 2qenA1 LYS 149 HE2 -0.05 -0.05 0.02 -0.04 2.99 2.87 2qenA1 LYS 149 HE3 -0.06 0.13 0.06 -0.04 2.99 3.09 2qenA1 GLU 150 H 0.03 0.05 -0.14 -0.55 8.60 7.98 2qenA1 GLU 150 HA -0.09 0.13 0.50 -0.75 4.29 4.08 2qenA1 GLU 150 HB2 0.09 -0.02 -0.03 -0.04 2.09 2.09 2qenA1 GLU 150 HB3 -0.04 0.01 0.02 -0.04 1.99 1.94 2qenA1 GLU 150 HG2 0.06 0.03 0.03 -0.04 2.34 2.42 2qenA1 GLU 150 HG3 0.01 0.08 0.04 -0.04 2.34 2.42 2qenA1 LEU 151 H -0.23 0.25 -0.41 -0.55 8.37 7.44 2qenA1 LEU 151 HA -0.68 0.03 0.56 -0.75 4.35 3.51 2qenA1 LEU 151 HB2 -0.27 0.25 0.13 -0.04 1.64 1.71 2qenA1 LEU 151 HB3 -0.82 0.03 -0.04 -0.04 1.64 0.78 2qenA1 LEU 151 HG -0.89 -0.12 -0.07 -0.04 1.64 0.52 2qenA1 LEU 151 HD13 -0.50 0.01 0.01 -0.04 0.93 0.41 2qenA1 LEU 151 HD23 -0.62 0.00 -0.02 -0.04 0.89 0.21 2qenA1 LEU 152 H -0.27 0.33 -0.05 -0.55 8.37 7.83 2qenA1 LEU 152 HA -0.20 0.05 0.44 -0.75 4.35 3.89 2qenA1 LEU 152 HB2 -0.18 0.10 0.19 -0.04 1.64 1.70 2qenA1 LEU 152 HB3 -0.18 -0.04 0.06 -0.04 1.64 1.44 2qenA1 LEU 152 HG -0.37 0.06 0.04 -0.04 1.64 1.33 2qenA1 LEU 152 HD13 -0.28 0.05 0.04 -0.04 0.93 0.70 2qenA1 LEU 152 HD23 -0.86 0.00 -0.08 -0.04 0.89 -0.09 2qenA1 ALA 153 H -0.18 0.56 -0.12 -0.55 8.40 8.12 2qenA1 ALA 153 HA -0.07 0.09 0.48 -0.75 4.34 4.09 2qenA1 ALA 153 HB3 -0.10 0.01 0.11 -0.04 1.41 1.39 2qenA1 LEU 154 H -0.28 0.47 -0.17 -0.55 8.37 7.85 2qenA1 LEU 154 HA -0.10 -0.02 0.45 -0.75 4.35 3.93 2qenA1 LEU 154 HB2 -0.36 -0.05 0.11 -0.04 1.64 1.30 2qenA1 LEU 154 HB3 -0.59 0.13 0.18 -0.04 1.64 1.31 2qenA1 LEU 154 HG -0.47 0.07 -0.28 -0.04 1.64 0.92 2qenA1 LEU 154 HD13 -0.46 -0.04 -0.14 -0.04 0.93 0.25 2qenA1 LEU 154 HD23 -0.97 -0.02 -0.07 -0.04 0.89 -0.20 2qenA1 PHE 155 H -0.34 0.61 -0.19 -0.55 8.34 7.87 2qenA1 PHE 155 HA 0.05 0.01 0.40 -0.75 4.62 4.33 2qenA1 PHE 155 HB2 -0.07 0.12 0.08 -0.04 3.15 3.23 2qenA1 PHE 155 HB3 0.02 -0.01 -0.04 -0.04 3.06 2.99 2qenA1 PHE 155 HD2 -0.06 -0.01 -0.11 -0.04 7.28 7.06 2qenA1 PHE 155 HE2 -0.15 -0.04 -0.10 -0.04 7.38 7.05 2qenA1 PHE 155 HZ -0.94 -0.08 -0.06 -0.04 7.32 6.20 2qenA1 ALA 156 H 0.07 0.45 -0.24 -0.55 8.40 8.14 2qenA1 ALA 156 HA 0.07 0.06 0.45 -0.75 4.34 4.16 2qenA1 ALA 156 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 2qenA1 TYR 157 H 0.18 0.44 -0.21 -0.55 8.29 8.15 2qenA1 TYR 157 HA 0.05 0.04 0.46 -0.75 4.56 4.36 2qenA1 TYR 157 HB2 -0.01 -0.02 0.09 -0.04 3.06 3.08 2qenA1 TYR 157 HB3 -0.01 0.10 0.19 -0.04 2.98 3.23 2qenA1 TYR 157 HD2 0.03 0.02 -0.04 -0.04 7.15 7.11 2qenA1 TYR 157 HE2 0.04 0.00 -0.07 -0.04 6.85 6.78 2qenA1 ALA 158 H 0.20 0.56 -0.03 -0.55 8.40 8.58 2qenA1 ALA 158 HA -0.07 -0.04 0.46 -0.75 4.34 3.94 2qenA1 ALA 158 HB3 0.27 0.02 0.04 -0.04 1.41 1.70 2qenA1 TYR 159 H 0.22 0.49 -0.31 -0.55 8.29 8.14 2qenA1 TYR 159 HA 0.02 0.03 0.32 -0.75 4.56 4.18 2qenA1 TYR 159 HB2 0.04 0.11 0.13 -0.04 3.06 3.30 2qenA1 TYR 159 HB3 0.02 0.10 0.14 -0.04 2.98 3.20 2qenA1 TYR 159 HD2 0.01 -0.00 -0.18 -0.04 7.15 6.94 2qenA1 TYR 159 HE2 0.02 0.03 -0.04 -0.04 6.85 6.82 2qenA1 ASP 160 H 0.13 0.41 -0.16 -0.55 8.40 8.22 2qenA1 ASP 160 HA 0.13 0.07 0.42 -0.75 4.63 4.50 2qenA1 ASP 160 HB2 0.05 0.02 0.12 -0.04 2.71 2.86 2qenA1 ASP 160 HB3 0.06 -0.08 0.03 -0.04 2.70 2.66 2qenA1 SER 161 H -0.15 0.40 -0.13 -0.55 8.46 8.04 2qenA1 SER 161 HA -0.07 0.19 0.82 -0.75 4.49 4.68 2qenA1 SER 161 HB2 -0.72 0.06 -0.01 -0.04 3.95 3.23 2qenA1 SER 161 HB3 -0.15 -0.09 0.07 -0.04 3.93 3.72 2qenA1 LEU 162 H -0.13 0.51 0.00 -0.55 8.37 8.20 2qenA1 LEU 162 HA -0.06 0.13 0.94 -0.75 4.35 4.60 2qenA1 LEU 162 HB2 -0.02 0.09 0.25 -0.04 1.64 1.92 2qenA1 LEU 162 HB3 0.00 -0.08 0.11 -0.04 1.64 1.64 2qenA1 LEU 162 HG -0.44 0.00 -0.30 -0.04 1.64 0.87 2qenA1 LEU 162 HD13 0.18 -0.02 -0.17 -0.04 0.93 0.89 2qenA1 LEU 162 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.80 2qenA1 PRO 163 HA -0.05 0.19 0.37 -0.51 4.44 4.45 2qenA1 PRO 163 HB2 -0.02 0.04 -0.02 -0.04 2.28 2.24 2qenA1 PRO 163 HB3 -0.03 0.05 0.06 -0.04 2.02 2.05 2qenA1 PRO 163 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.98 2qenA1 PRO 163 HG3 -0.02 0.01 0.01 -0.04 2.03 2.00 2qenA1 PRO 163 HD2 -0.03 0.09 0.11 -0.04 3.68 3.81 2qenA1 PRO 163 HD3 -0.04 0.15 -0.36 -0.04 3.65 3.35 2qenA1 ASN 164 H -0.00 0.02 -0.31 -0.55 8.53 7.70 2qenA1 ASN 164 HA 0.01 0.34 0.88 -0.75 4.76 5.23 2qenA1 ASN 164 HB2 0.02 0.01 -0.01 -0.04 2.88 2.86 2qenA1 ASN 164 HB3 0.03 -0.07 -0.25 -0.04 2.79 2.46 2qenA1 ASN 164 HD21 0.01 -0.09 -0.03 -0.04 7.03 6.87 2qenA1 ASN 164 HD22 0.01 0.51 -0.08 -0.04 7.74 8.14 2qenA1 LEU 165 H 0.01 0.50 -0.35 -0.55 8.37 7.99 2qenA1 LEU 165 HA 0.08 0.22 1.03 -0.75 4.35 4.92 2qenA1 LEU 165 HB2 0.04 -0.17 -0.12 -0.04 1.64 1.35 2qenA1 LEU 165 HB3 0.06 0.12 0.12 -0.04 1.64 1.90 2qenA1 LEU 165 HG 0.07 0.05 -0.10 -0.04 1.64 1.62 2qenA1 LEU 165 HD13 0.09 0.01 -0.19 -0.04 0.93 0.80 2qenA1 LEU 165 HD23 0.08 -0.03 -0.04 -0.04 0.89 0.85 2qenA1 LYS 166 H 0.03 0.65 0.36 -0.55 8.42 8.90 2qenA1 LYS 166 HA 0.01 0.37 1.04 -0.75 4.32 4.98 2qenA1 LYS 166 HB2 0.00 -0.10 -0.03 -0.04 1.87 1.70 2qenA1 LYS 166 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.71 2qenA1 LYS 166 HG2 0.00 -0.06 -0.35 -0.04 1.46 1.01 2qenA1 LYS 166 HG3 0.01 -0.06 -0.13 -0.04 1.46 1.23 2qenA1 LYS 166 HD2 -0.01 0.14 0.09 -0.04 1.69 1.88 2qenA1 LYS 166 HD3 -0.03 0.08 0.21 -0.04 1.68 1.90 2qenA1 LYS 166 HE2 -0.06 -0.06 -0.07 -0.04 2.99 2.76 2qenA1 LYS 166 HE3 -0.02 -0.02 -0.14 -0.04 2.99 2.77 2qenA1 ILE 167 H 0.01 0.72 0.37 -0.55 8.25 8.80 2qenA1 ILE 167 HA 0.07 0.33 1.08 -0.75 4.18 4.91 2qenA1 ILE 167 HB -0.00 0.06 0.15 -0.04 1.89 2.05 2qenA1 ILE 167 HG12 0.30 -0.01 -0.03 -0.04 1.49 1.71 2qenA1 ILE 167 HG13 0.16 0.06 -0.36 -0.04 1.21 1.04 2qenA1 ILE 167 HG23 -0.14 -0.04 -0.12 -0.04 0.93 0.59 2qenA1 ILE 167 HD13 0.36 -0.02 -0.07 -0.04 0.88 1.11 2qenA1 ILE 168 H 0.04 0.49 0.35 -0.55 8.25 8.58 2qenA1 ILE 168 HA -0.02 0.31 0.94 -0.75 4.18 4.65 2qenA1 ILE 168 HB -0.01 -0.09 0.08 -0.04 1.89 1.83 2qenA1 ILE 168 HG12 -0.05 0.04 -0.12 -0.04 1.49 1.32 2qenA1 ILE 168 HG13 -0.01 0.03 -0.39 -0.04 1.21 0.80 2qenA1 ILE 168 HG23 -0.06 -0.04 -0.24 -0.04 0.93 0.55 2qenA1 ILE 168 HD13 -0.05 0.00 -0.17 -0.04 0.88 0.62 2qenA1 LEU 169 H -0.03 0.76 0.36 -0.55 8.37 8.91 2qenA1 LEU 169 HA 0.09 0.16 1.06 -0.75 4.35 4.90 2qenA1 LEU 169 HB2 -0.04 0.00 0.13 -0.04 1.64 1.68 2qenA1 LEU 169 HB3 0.01 -0.08 0.08 -0.04 1.64 1.61 2qenA1 LEU 169 HG -0.20 0.07 -0.17 -0.04 1.64 1.30 2qenA1 LEU 169 HD13 -0.20 0.00 -0.09 -0.04 0.93 0.60 2qenA1 LEU 169 HD23 -0.29 0.02 -0.06 -0.04 0.89 0.52 2qenA1 THR 170 H 0.06 0.55 0.40 -0.55 8.28 8.74 2qenA1 THR 170 HA -0.03 0.40 1.16 -0.75 4.39 5.18 2qenA1 THR 170 HB -0.02 0.13 0.13 -0.04 4.32 4.52 2qenA1 THR 170 HG23 -0.00 0.06 -0.15 -0.04 1.22 1.09 2qenA1 GLY 171 H -0.04 0.64 0.30 -0.55 8.43 8.78 2qenA1 GLY 171 HA2 -0.02 -0.12 0.58 -0.51 4.01 3.94 2qenA1 GLY 171 HA3 -0.06 0.10 0.28 -0.51 4.01 3.82 2qenA1 SER 172 H -0.04 0.06 0.16 -0.55 8.46 8.10 2qenA1 SER 172 HA -0.08 0.62 0.93 -0.75 4.49 5.21 2qenA1 SER 172 HB2 -0.07 -0.00 0.13 -0.04 3.95 3.97 2qenA1 SER 172 HB3 -0.12 -0.01 0.13 -0.04 3.93 3.88 2qenA1 GLU 173 H -0.08 -0.03 0.00 -0.55 8.60 7.94 2qenA1 GLU 173 HA -0.09 0.28 0.57 -0.75 4.29 4.29 2qenA1 GLU 173 HB2 -0.13 -0.11 0.22 -0.04 2.09 2.02 2qenA1 GLU 173 HB3 -0.09 0.11 0.23 -0.04 1.99 2.21 2qenA1 GLU 173 HG2 -0.12 0.30 0.09 -0.04 2.34 2.56 2qenA1 GLU 173 HG3 -0.10 -0.18 0.04 -0.04 2.34 2.06 2qenA1 VAL 174 H -0.07 0.43 -0.23 -0.55 8.24 7.82 2qenA1 VAL 174 HA -0.16 -0.01 0.17 -0.75 4.13 3.37 2qenA1 VAL 174 HB -0.02 0.06 0.07 -0.04 2.12 2.19 2qenA1 VAL 174 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 2qenA1 VAL 174 HG23 -0.06 0.06 -0.04 -0.04 0.95 0.87 2qenA1 GLY 175 H -0.00 0.28 0.02 -0.55 8.43 8.18 2qenA1 GLY 175 HA2 0.16 0.06 0.43 -0.51 4.01 4.14 2qenA1 GLY 175 HA3 0.06 0.04 0.37 -0.51 4.01 3.97 2qenA1 LEU 176 H -0.04 0.37 -0.33 -0.55 8.37 7.83 2qenA1 LEU 176 HA -0.01 0.08 0.45 -0.75 4.35 4.11 2qenA1 LEU 176 HB2 -0.08 0.09 0.09 -0.04 1.64 1.70 2qenA1 LEU 176 HB3 -0.12 -0.04 -0.05 -0.04 1.64 1.38 2qenA1 LEU 176 HG -0.09 0.03 -0.00 -0.04 1.64 1.53 2qenA1 LEU 176 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2qenA1 LEU 176 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.72 2qenA1 LEU 177 H -0.10 0.41 -0.11 -0.55 8.37 8.02 2qenA1 LEU 177 HA 0.04 0.03 0.57 -0.75 4.35 4.23 2qenA1 LEU 177 HB2 -0.09 -0.14 0.01 -0.04 1.64 1.38 2qenA1 LEU 177 HB3 -0.23 0.14 0.09 -0.04 1.64 1.59 2qenA1 LEU 177 HG -0.08 0.07 -0.27 -0.04 1.64 1.32 2qenA1 LEU 177 HD13 0.12 -0.04 -0.13 -0.04 0.93 0.84 2qenA1 LEU 177 HD23 -0.08 -0.00 -0.31 -0.04 0.89 0.46 2qenA1 HIS 178 H -0.24 0.57 -0.01 -0.55 8.41 8.18 2qenA1 HIS 178 HA -0.00 0.01 0.37 -0.75 4.63 4.26 2qenA1 HIS 178 HB2 0.00 0.11 0.10 -0.04 3.26 3.44 2qenA1 HIS 178 HB3 -0.00 -0.04 0.00 -0.04 3.20 3.12 2qenA1 HIS 178 HD2 -0.00 -0.07 -0.15 -0.04 6.97 6.70 2qenA1 HIS 178 HE1 -0.03 0.03 -0.06 -0.04 7.75 7.64 2qenA1 ASP 179 H 0.09 0.35 -0.40 -0.55 8.40 7.89 2qenA1 ASP 179 HA 0.06 -0.00 0.43 -0.75 4.63 4.36 2qenA1 ASP 179 HB2 0.04 0.03 0.18 -0.04 2.71 2.92 2qenA1 ASP 179 HB3 0.05 0.00 -0.06 -0.04 2.70 2.65 2qenA1 PHE 180 H 0.16 0.41 -0.15 -0.55 8.34 8.21 2qenA1 PHE 180 HA -0.05 0.05 0.44 -0.75 4.62 4.30 2qenA1 PHE 180 HB2 -0.09 -0.00 0.17 -0.04 3.15 3.19 2qenA1 PHE 180 HB3 -0.05 0.05 0.22 -0.04 3.06 3.23 2qenA1 PHE 180 HD2 -0.05 0.01 -0.02 -0.04 7.28 7.18 2qenA1 PHE 180 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 2qenA1 PHE 180 HZ -0.14 -0.06 -0.07 -0.04 7.32 7.01 2qenA1 LEU 181 H -0.01 0.39 -0.18 -0.55 8.37 8.01 2qenA1 LEU 181 HA -0.44 0.03 0.35 -0.75 4.35 3.55 2qenA1 LEU 181 HB2 -0.02 -0.00 0.05 -0.04 1.64 1.63 2qenA1 LEU 181 HB3 -0.09 0.01 -0.05 -0.04 1.64 1.47 2qenA1 LEU 181 HG 0.01 0.12 -0.04 -0.04 1.64 1.69 2qenA1 LEU 181 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.74 2qenA1 LEU 181 HD23 -0.14 -0.01 -0.11 -0.04 0.89 0.59 2qenA1 LYS 182 H -0.02 0.41 -0.16 -0.55 8.42 8.10 2qenA1 LYS 182 HA 0.00 0.01 0.33 -0.75 4.32 3.91 2qenA1 LYS 182 HB2 -0.06 0.14 -0.08 -0.04 1.87 1.83 2qenA1 LYS 182 HB3 -0.00 -0.20 0.23 -0.04 1.79 1.78 2qenA1 LYS 182 HG2 0.00 -0.09 0.07 -0.04 1.46 1.40 2qenA1 LYS 182 HG3 -0.03 0.38 -0.15 -0.04 1.46 1.62 2qenA1 LYS 182 HD2 -0.05 0.04 -0.05 -0.04 1.69 1.59 2qenA1 LYS 182 HD3 -0.01 -0.15 0.00 -0.04 1.68 1.47 2qenA1 LYS 182 HE2 0.02 0.07 0.02 -0.04 2.99 3.05 2qenA1 LYS 182 HE3 0.01 -0.09 -0.00 -0.04 2.99 2.86 2qenA1 ILE 183 H -0.01 0.13 -0.10 -0.55 8.25 7.71 2qenA1 ILE 183 HA -0.03 0.18 -0.00 -0.75 4.18 3.58 2qenA1 ILE 183 HB -0.11 0.12 0.09 -0.04 1.89 1.94 2qenA1 ILE 183 HG12 -0.03 -0.08 -0.01 -0.04 1.49 1.33 2qenA1 ILE 183 HG13 -0.05 -0.03 -0.22 -0.04 1.21 0.88 2qenA1 ILE 183 HG23 -0.06 0.00 -0.10 -0.04 0.93 0.72 2qenA1 ILE 183 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.73 2qenA1 THR 184 H 0.04 -0.03 -0.56 -0.55 8.28 7.19 2qenA1 THR 184 HA 0.17 0.22 0.85 -0.75 4.39 4.87 2qenA1 THR 184 HB 0.08 0.01 0.11 -0.04 4.32 4.47 2qenA1 THR 184 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 2qenA1 ASP 185 H 0.11 0.45 -0.07 -0.55 8.40 8.34 2qenA1 ASP 185 HA 0.05 0.09 0.85 -0.75 4.63 4.86 2qenA1 ASP 185 HB2 0.03 -0.01 0.09 -0.04 2.71 2.78 2qenA1 ASP 185 HB3 0.01 0.12 0.21 -0.04 2.70 3.01 2qenA1 TYR 186 H -0.04 0.15 0.13 -0.55 8.29 7.99 2qenA1 TYR 186 HA -0.93 0.15 0.25 -0.75 4.56 3.28 2qenA1 TYR 186 HB2 -0.47 0.01 0.09 -0.04 3.06 2.65 2qenA1 TYR 186 HB3 -0.24 -0.04 0.04 -0.04 2.98 2.69 2qenA1 TYR 186 HD2 -0.68 -0.01 -0.07 -0.04 7.15 6.34 2qenA1 TYR 186 HE2 -0.06 -0.00 -0.02 -0.04 6.85 6.72 2qenA1 GLU 187 H -0.05 -0.05 -0.34 -0.55 8.60 7.61 2qenA1 GLU 187 HA -0.11 0.11 0.47 -0.75 4.29 4.01 2qenA1 GLU 187 HB2 -0.03 -0.02 0.00 -0.04 2.09 2.00 2qenA1 GLU 187 HB3 -0.04 0.01 0.02 -0.04 1.99 1.95 2qenA1 GLU 187 HG2 0.01 -0.09 -0.01 -0.04 2.34 2.21 2qenA1 GLU 187 HG3 -0.00 0.00 0.00 -0.04 2.34 2.30 2qenA1 SER 188 H -0.06 0.19 -0.26 -0.55 8.46 7.78 2qenA1 SER 188 HA -0.08 0.05 0.51 -0.75 4.49 4.22 2qenA1 SER 188 HB2 -0.05 -0.08 0.15 -0.04 3.95 3.93 2qenA1 SER 188 HB3 0.01 0.26 0.18 -0.04 3.93 4.34 2qenA1 PRO 189 HA -0.09 0.12 0.45 -0.51 4.44 4.42 2qenA1 PRO 189 HB2 -0.08 0.06 -0.37 -0.04 2.28 1.84 2qenA1 PRO 189 HB3 -0.07 -0.00 0.06 -0.04 2.02 1.97 2qenA1 PRO 189 HG2 -0.10 -0.02 0.05 -0.04 2.03 1.93 2qenA1 PRO 189 HG3 -0.08 0.07 0.09 -0.04 2.03 2.07 2qenA1 PRO 189 HD2 -0.11 0.06 0.19 -0.04 3.68 3.77 2qenA1 PRO 189 HD3 -0.09 0.22 0.30 -0.04 3.65 4.05 2qenA1 LEU 190 H -0.08 0.08 -0.40 -0.55 8.37 7.43 2qenA1 LEU 190 HA -0.10 0.16 0.58 -0.75 4.35 4.23 2qenA1 LEU 190 HB2 -0.09 0.12 -0.03 -0.04 1.64 1.60 2qenA1 LEU 190 HB3 -0.11 -0.01 0.06 -0.04 1.64 1.54 2qenA1 LEU 190 HG -0.03 -0.01 -0.04 -0.04 1.64 1.52 2qenA1 LEU 190 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2qenA1 LEU 190 HD23 0.00 -0.01 -0.19 -0.04 0.89 0.65 2qenA1 TYR 191 H 0.02 0.47 -0.52 -0.55 8.29 7.71 2qenA1 TYR 191 HA -0.08 0.03 0.25 -0.75 4.56 4.00 2qenA1 TYR 191 HB2 -0.12 0.23 0.03 -0.04 3.06 3.16 2qenA1 TYR 191 HB3 -0.18 0.03 0.03 -0.04 2.98 2.82 2qenA1 TYR 191 HD2 -0.01 -0.01 -0.39 -0.04 7.15 6.69 2qenA1 TYR 191 HE2 0.12 -0.01 -0.11 -0.04 6.85 6.82 2qenA1 GLY 192 H -0.60 0.45 0.25 -0.55 8.43 7.98 2qenA1 GLY 192 HA2 -0.49 -0.06 0.35 -0.51 4.01 3.30 2qenA1 GLY 192 HA3 -0.47 0.04 0.43 -0.51 4.01 3.51 2qenA1 ARG 193 H -0.26 0.51 -0.33 -0.55 8.46 7.82 2qenA1 ARG 193 HA -0.34 0.07 0.65 -0.75 4.34 3.96 2qenA1 ARG 193 HB2 -0.40 0.18 0.08 -0.04 1.90 1.73 2qenA1 ARG 193 HB3 -1.13 -0.04 -0.06 -0.04 1.80 0.53 2qenA1 ARG 193 HG2 -0.87 -0.01 -0.03 -0.04 1.67 0.72 2qenA1 ARG 193 HG3 -0.33 0.06 -0.19 -0.04 1.67 1.16 2qenA1 ARG 193 HD2 -0.25 -0.02 -0.00 -0.04 3.22 2.91 2qenA1 ARG 193 HD3 -0.48 -0.06 0.01 -0.04 3.22 2.65 2qenA1 ILE 194 H 0.01 0.18 0.19 -0.55 8.25 8.08 2qenA1 ILE 194 HA -0.07 0.04 0.63 -0.75 4.18 4.03 2qenA1 ILE 194 HB 0.16 0.03 0.13 -0.04 1.89 2.17 2qenA1 ILE 194 HG12 -0.05 -0.05 -0.08 -0.04 1.49 1.27 2qenA1 ILE 194 HG13 -0.04 0.11 -0.10 -0.04 1.21 1.14 2qenA1 ILE 194 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.60 2qenA1 ILE 194 HD13 0.04 -0.01 0.01 -0.04 0.88 0.88 2qenA1 ALA 195 H -0.12 0.10 0.17 -0.55 8.40 8.01 2qenA1 ALA 195 HA -0.06 0.31 0.93 -0.75 4.34 4.76 2qenA1 ALA 195 HB3 -0.05 -0.04 -0.10 -0.04 1.41 1.19 2qenA1 GLY 196 H -0.25 0.57 0.34 -0.55 8.43 8.55 2qenA1 GLY 196 HA2 -0.50 0.07 0.66 -0.51 4.01 3.73 2qenA1 GLY 196 HA3 -0.11 0.07 0.37 -0.51 4.01 3.83 2qenA1 GLU 197 H -0.06 0.25 0.16 -0.55 8.60 8.39 2qenA1 GLU 197 HA -0.04 0.20 0.97 -0.75 4.29 4.67 2qenA1 GLU 197 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 2qenA1 GLU 197 HB3 -0.00 -0.05 -0.06 -0.04 1.99 1.83 2qenA1 GLU 197 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 2qenA1 GLU 197 HG3 -0.06 0.13 -0.35 -0.04 2.34 2.02 2qenA1 VAL 198 H -0.04 0.86 0.31 -0.55 8.24 8.82 2qenA1 VAL 198 HA -0.02 0.12 0.89 -0.75 4.13 4.36 2qenA1 VAL 198 HB -0.07 -0.02 0.08 -0.04 2.12 2.07 2qenA1 VAL 198 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.72 2qenA1 VAL 198 HG23 -0.04 0.00 -0.29 -0.04 0.95 0.58 2qenA1 LEU 199 H -0.01 0.21 0.12 -0.55 8.37 8.14 2qenA1 LEU 199 HA -0.02 0.22 0.79 -0.75 4.35 4.59 2qenA1 LEU 199 HB2 -0.00 -0.01 0.14 -0.04 1.64 1.73 2qenA1 LEU 199 HB3 -0.00 0.00 -0.08 -0.04 1.64 1.52 2qenA1 LEU 199 HG 0.00 -0.00 -0.07 -0.04 1.64 1.53 2qenA1 LEU 199 HD13 0.00 0.02 -0.26 -0.04 0.93 0.66 2qenA1 LEU 199 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83 2qenA1 VAL 200 H -0.03 0.87 0.38 -0.55 8.24 8.90 2qenA1 VAL 200 HA -0.02 0.09 0.90 -0.75 4.13 4.35 2qenA1 VAL 200 HB -0.05 -0.07 -0.00 -0.04 2.12 1.95 2qenA1 VAL 200 HG13 -0.05 -0.00 -0.26 -0.04 0.97 0.62 2qenA1 VAL 200 HG23 -0.04 0.00 -0.22 -0.04 0.95 0.66 2qenA1 LYS 201 H -0.01 0.15 0.12 -0.55 8.42 8.13 2qenA1 LYS 201 HA -0.04 0.12 0.77 -0.75 4.32 4.42 2qenA1 LYS 201 HB2 0.02 -0.01 0.02 -0.04 1.87 1.86 2qenA1 LYS 201 HB3 0.00 0.08 0.10 -0.04 1.79 1.93 2qenA1 LYS 201 HG2 0.00 -0.04 -0.20 -0.04 1.46 1.18 2qenA1 LYS 201 HG3 0.01 0.01 -0.04 -0.04 1.46 1.40 2qenA1 LYS 201 HD2 -0.00 0.05 -0.00 -0.04 1.69 1.70 2qenA1 LYS 201 HD3 -0.01 -0.02 -0.24 -0.04 1.68 1.37 2qenA1 LYS 201 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.86 2qenA1 LYS 201 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 2qenA1 PRO 202 HA -0.22 0.12 0.64 -0.51 4.44 4.47 2qenA1 PRO 202 HB2 -0.00 0.02 0.02 -0.04 2.28 2.27 2qenA1 PRO 202 HB3 -0.05 0.11 0.05 -0.04 2.02 2.09 2qenA1 PRO 202 HG2 -0.01 0.08 0.13 -0.04 2.03 2.18 2qenA1 PRO 202 HG3 -0.05 -0.01 0.11 -0.04 2.03 2.04 2qenA1 PRO 202 HD2 -0.02 0.07 0.24 -0.04 3.68 3.94 2qenA1 PRO 202 HD3 -0.05 0.07 0.26 -0.04 3.65 3.88 2qenA1 PHE 203 H -0.32 0.40 0.37 -0.55 8.34 8.24 2qenA1 PHE 203 HA 0.03 -0.03 0.54 -0.75 4.62 4.41 2qenA1 PHE 203 HB2 -0.03 -0.05 0.13 -0.04 3.15 3.16 2qenA1 PHE 203 HB3 0.05 -0.14 0.02 -0.04 3.06 2.95 2qenA1 PHE 203 HD2 -0.09 -0.05 0.00 -0.04 7.28 7.10 2qenA1 PHE 203 HE2 -0.30 -0.02 0.01 -0.04 7.38 7.02 2qenA1 PHE 203 HZ 0.27 0.09 0.01 -0.04 7.32 7.66 2qenA1 ASP 204 H 0.17 0.03 0.18 -0.55 8.40 8.24 2qenA1 ASP 204 HA 0.08 0.27 0.64 -0.75 4.63 4.87 2qenA1 ASP 204 HB2 0.06 -0.02 0.20 -0.04 2.71 2.90 2qenA1 ASP 204 HB3 0.07 0.14 0.15 -0.04 2.70 3.02 2qenA1 LYS 205 H 0.05 0.21 0.13 -0.55 8.42 8.26 2qenA1 LYS 205 HA 0.06 0.12 0.39 -0.75 4.32 4.13 2qenA1 LYS 205 HB2 0.04 0.00 0.19 -0.04 1.87 2.05 2qenA1 LYS 205 HB3 0.03 0.03 -0.00 -0.04 1.79 1.81 2qenA1 LYS 205 HG2 0.03 0.04 0.03 -0.04 1.46 1.53 2qenA1 LYS 205 HG3 0.03 0.06 0.03 -0.04 1.46 1.54 2qenA1 LYS 205 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.58 2qenA1 LYS 205 HD3 0.02 0.07 -0.03 -0.04 1.68 1.69 2qenA1 LYS 205 HE2 0.02 0.05 -0.02 -0.04 2.99 3.00 2qenA1 LYS 205 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 2qenA1 ASP 206 H 0.05 0.12 -0.08 -0.55 8.40 7.94 2qenA1 ASP 206 HA 0.04 0.10 0.31 -0.75 4.63 4.33 2qenA1 ASP 206 HB2 0.04 -0.02 0.06 -0.04 2.71 2.74 2qenA1 ASP 206 HB3 0.04 0.07 -0.02 -0.04 2.70 2.75 2qenA1 THR 207 H 0.06 0.04 -0.31 -0.55 8.28 7.52 2qenA1 THR 207 HA 0.08 0.09 0.51 -0.75 4.39 4.32 2qenA1 THR 207 HB 0.05 0.04 0.10 -0.04 4.32 4.47 2qenA1 THR 207 HG23 -0.32 0.02 -0.02 -0.04 1.22 0.86 2qenA1 SER 208 H 0.10 0.63 -0.15 -0.55 8.46 8.49 2qenA1 SER 208 HA 0.11 0.00 0.40 -0.75 4.49 4.25 2qenA1 SER 208 HB2 0.08 0.16 0.12 -0.04 3.95 4.27 2qenA1 SER 208 HB3 0.09 -0.08 -0.02 -0.04 3.93 3.88 2qenA1 VAL 209 H 0.06 0.52 -0.13 -0.55 8.24 8.14 2qenA1 VAL 209 HA 0.09 0.02 0.43 -0.75 4.13 3.91 2qenA1 VAL 209 HB 0.05 0.07 0.12 -0.04 2.12 2.32 2qenA1 VAL 209 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.83 2qenA1 VAL 209 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 2qenA1 GLU 210 H 0.05 0.53 -0.13 -0.55 8.60 8.51 2qenA1 GLU 210 HA 0.05 0.01 0.48 -0.75 4.29 4.08 2qenA1 GLU 210 HB2 0.11 0.13 0.18 -0.04 2.09 2.46 2qenA1 GLU 210 HB3 0.26 0.03 0.10 -0.04 1.99 2.35 2qenA1 GLU 210 HG2 0.15 -0.01 0.02 -0.04 2.34 2.45 2qenA1 GLU 210 HG3 0.34 -0.01 -0.02 -0.04 2.34 2.60 2qenA1 PHE 211 H -0.14 0.64 -0.14 -0.55 8.34 8.15 2qenA1 PHE 211 HA -1.57 0.00 0.48 -0.75 4.62 2.78 2qenA1 PHE 211 HB2 -0.73 0.02 0.08 -0.04 3.15 2.48 2qenA1 PHE 211 HB3 -0.18 0.15 0.18 -0.04 3.06 3.18 2qenA1 PHE 211 HD2 -0.12 0.00 -0.17 -0.04 7.28 6.94 2qenA1 PHE 211 HE2 0.29 0.01 -0.14 -0.04 7.38 7.50 2qenA1 PHE 211 HZ 0.14 0.09 -0.02 -0.04 7.32 7.50 2qenA1 LEU 212 H 0.20 0.53 -0.05 -0.55 8.37 8.50 2qenA1 LEU 212 HA 0.41 0.02 0.40 -0.75 4.35 4.43 2qenA1 LEU 212 HB2 0.24 0.11 0.16 -0.04 1.64 2.11 2qenA1 LEU 212 HB3 0.49 -0.04 -0.02 -0.04 1.64 2.02 2qenA1 LEU 212 HG 0.30 0.08 0.04 -0.04 1.64 2.01 2qenA1 LEU 212 HD13 0.21 -0.01 -0.04 -0.04 0.93 1.04 2qenA1 LEU 212 HD23 0.46 -0.01 -0.02 -0.04 0.89 1.28 2qenA1 LYS 213 H 0.09 0.60 -0.10 -0.55 8.42 8.45 2qenA1 LYS 213 HA 0.19 -0.00 0.45 -0.75 4.32 4.20 2qenA1 LYS 213 HB2 0.04 0.06 0.20 -0.04 1.87 2.12 2qenA1 LYS 213 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.77 2qenA1 LYS 213 HG2 0.08 -0.03 0.04 -0.04 1.46 1.51 2qenA1 LYS 213 HG3 0.09 0.08 0.05 -0.04 1.46 1.64 2qenA1 LYS 213 HD2 0.04 -0.06 -0.05 -0.04 1.69 1.59 2qenA1 LYS 213 HD3 0.05 -0.03 -0.14 -0.04 1.68 1.51 2qenA1 LYS 213 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 2qenA1 LYS 213 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 2qenA1 ARG 214 H -0.14 0.64 -0.11 -0.55 8.46 8.30 2qenA1 ARG 214 HA -0.08 0.00 0.48 -0.75 4.34 3.99 2qenA1 ARG 214 HB2 0.00 0.04 0.16 -0.04 1.90 2.06 2qenA1 ARG 214 HB3 -0.35 0.09 0.18 -0.04 1.80 1.68 2qenA1 ARG 214 HG2 -0.16 -0.02 -0.11 -0.04 1.67 1.33 2qenA1 ARG 214 HG3 -0.04 -0.02 0.06 -0.04 1.67 1.63 2qenA1 ARG 214 HD2 0.33 -0.03 0.01 -0.04 3.22 3.49 2qenA1 ARG 214 HD3 0.03 0.04 -0.03 -0.04 3.22 3.22 2qenA1 GLY 215 H -0.60 0.52 -0.09 -0.55 8.43 7.71 2qenA1 GLY 215 HA2 -1.05 -0.09 0.39 -0.51 4.01 2.75 2qenA1 GLY 215 HA3 -2.47 0.04 0.30 -0.51 4.01 1.38 2qenA1 PHE 216 H -0.19 0.46 -0.18 -0.55 8.34 7.87 2qenA1 PHE 216 HA 0.04 0.05 0.57 -0.75 4.62 4.54 2qenA1 PHE 216 HB2 0.01 0.06 0.11 -0.04 3.15 3.29 2qenA1 PHE 216 HB3 0.02 0.06 -0.07 -0.04 3.06 3.04 2qenA1 PHE 216 HD2 0.12 0.04 -0.11 -0.04 7.28 7.30 2qenA1 PHE 216 HE2 0.07 -0.04 -0.10 -0.04 7.38 7.27 2qenA1 PHE 216 HZ -0.38 -0.04 -0.11 -0.04 7.32 6.76 2qenA1 ARG 217 H 0.01 0.50 -0.02 -0.55 8.46 8.39 2qenA1 ARG 217 HA 0.04 0.04 0.47 -0.75 4.34 4.12 2qenA1 ARG 217 HB2 0.00 0.13 0.19 -0.04 1.90 2.18 2qenA1 ARG 217 HB3 -0.04 0.08 0.18 -0.04 1.80 1.97 2qenA1 ARG 217 HG2 -0.01 -0.01 -0.05 -0.04 1.67 1.56 2qenA1 ARG 217 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 2qenA1 ARG 217 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.16 2qenA1 ARG 217 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2qenA1 GLU 218 H -0.12 0.51 -0.16 -0.55 8.60 8.28 2qenA1 GLU 218 HA -0.05 0.01 0.37 -0.75 4.29 3.87 2qenA1 GLU 218 HB2 -0.18 0.12 0.09 -0.04 2.09 2.07 2qenA1 GLU 218 HB3 -0.09 -0.01 0.07 -0.04 1.99 1.92 2qenA1 GLU 218 HG2 -0.09 -0.02 0.05 -0.04 2.34 2.24 2qenA1 GLU 218 HG3 -0.16 0.19 0.06 -0.04 2.34 2.40 2qenA1 VAL 219 H 0.01 0.29 -0.51 -0.55 8.24 7.47 2qenA1 VAL 219 HA 0.02 0.21 0.92 -0.75 4.13 4.52 2qenA1 VAL 219 HB 0.07 -0.02 0.21 -0.04 2.12 2.33 2qenA1 VAL 219 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 2qenA1 VAL 219 HG23 0.14 -0.00 0.06 -0.04 0.95 1.10 2qenA1 ASN 220 H 0.02 0.57 -0.17 -0.55 8.53 8.40 2qenA1 ASN 220 HA 0.03 0.03 0.32 -0.75 4.76 4.38 2qenA1 ASN 220 HB2 0.02 -0.01 -0.10 -0.04 2.88 2.75 2qenA1 ASN 220 HB3 0.03 0.09 -0.04 -0.04 2.79 2.82 2qenA1 ASN 220 HD21 0.01 -0.05 0.03 -0.04 7.03 6.97 2qenA1 ASN 220 HD22 0.01 0.01 0.00 -0.04 7.74 7.73 2qenA1 LEU 221 H 0.10 0.35 -0.44 -0.55 8.37 7.83 2qenA1 LEU 221 HA 0.06 0.07 0.73 -0.75 4.35 4.46 2qenA1 LEU 221 HB2 0.16 0.11 -0.00 -0.04 1.64 1.87 2qenA1 LEU 221 HB3 0.25 -0.08 0.02 -0.04 1.64 1.80 2qenA1 LEU 221 HG 0.01 -0.05 -0.24 -0.04 1.64 1.31 2qenA1 LEU 221 HD13 0.09 -0.00 0.03 -0.04 0.93 1.00 2qenA1 LEU 221 HD23 0.32 -0.01 -0.08 -0.04 0.89 1.08 2qenA1 ASP 222 H 0.02 0.21 0.11 -0.55 8.40 8.20 2qenA1 ASP 222 HA -0.01 0.12 0.75 -0.75 4.63 4.74 2qenA1 ASP 222 HB2 0.00 0.01 0.14 -0.04 2.71 2.82 2qenA1 ASP 222 HB3 -0.01 -0.05 -0.05 -0.04 2.70 2.55 2qenA1 VAL 223 H -0.13 0.22 0.01 -0.55 8.24 7.79 2qenA1 VAL 223 HA -0.17 0.23 0.86 -0.75 4.13 4.29 2qenA1 VAL 223 HB -0.55 -0.02 0.01 -0.04 2.12 1.51 2qenA1 VAL 223 HG13 -0.43 0.01 -0.15 -0.04 0.97 0.37 2qenA1 VAL 223 HG23 -1.40 0.02 -0.23 -0.04 0.95 -0.70 2qenA1 PRO 224 HA -0.03 0.08 0.34 -0.51 4.44 4.32 2qenA1 PRO 224 HB2 -0.03 -0.16 0.03 -0.04 2.28 2.08 2qenA1 PRO 224 HB3 -0.02 0.06 0.11 -0.04 2.02 2.14 2qenA1 PRO 224 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 2qenA1 PRO 224 HG3 -0.00 0.13 0.08 -0.04 2.03 2.20 2qenA1 PRO 224 HD2 -0.01 0.04 0.17 -0.04 3.68 3.83 2qenA1 PRO 224 HD3 -0.02 0.32 0.22 -0.04 3.65 4.14 2qenA1 GLU 225 H -0.02 0.18 0.19 -0.55 8.60 8.41 2qenA1 GLU 225 HA -0.01 0.14 0.39 -0.75 4.29 4.06 2qenA1 GLU 225 HB2 -0.01 0.08 0.17 -0.04 2.09 2.29 2qenA1 GLU 225 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.04 2qenA1 GLU 225 HG2 -0.01 -0.05 -0.13 -0.04 2.34 2.11 2qenA1 GLU 225 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 2qenA1 ASN 226 H -0.04 0.12 -0.09 -0.55 8.53 7.98 2qenA1 ASN 226 HA -0.06 0.08 0.43 -0.75 4.76 4.46 2qenA1 ASN 226 HB2 -0.06 -0.00 0.06 -0.04 2.88 2.84 2qenA1 ASN 226 HB3 -0.09 0.06 -0.01 -0.04 2.79 2.70 2qenA1 ASN 226 HD21 -0.03 0.05 0.01 -0.04 7.03 7.02 2qenA1 ASN 226 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 2qenA1 GLU 227 H -0.08 0.25 -0.39 -0.55 8.60 7.84 2qenA1 GLU 227 HA -0.45 0.08 0.54 -0.75 4.29 3.71 2qenA1 GLU 227 HB2 -0.02 0.20 0.01 -0.04 2.09 2.23 2qenA1 GLU 227 HB3 0.16 -0.01 -0.03 -0.04 1.99 2.07 2qenA1 GLU 227 HG2 -0.12 -0.01 0.01 -0.04 2.34 2.17 2qenA1 GLU 227 HG3 -0.05 -0.06 -0.02 -0.04 2.34 2.17 2qenA1 ILE 228 H -0.02 0.40 -0.12 -0.55 8.25 7.96 2qenA1 ILE 228 HA 0.13 0.06 0.57 -0.75 4.18 4.20 2qenA1 ILE 228 HB 0.04 0.11 0.12 -0.04 1.89 2.13 2qenA1 ILE 228 HG12 0.31 -0.03 -0.06 -0.04 1.49 1.68 2qenA1 ILE 228 HG13 0.05 -0.04 -0.11 -0.04 1.21 1.07 2qenA1 ILE 228 HG23 0.10 -0.00 -0.08 -0.04 0.93 0.91 2qenA1 ILE 228 HD13 0.10 0.04 -0.09 -0.04 0.88 0.89 2qenA1 GLU 229 H -0.02 0.52 -0.06 -0.55 8.60 8.49 2qenA1 GLU 229 HA 0.00 0.01 0.43 -0.75 4.29 3.98 2qenA1 GLU 229 HB2 -0.05 0.07 0.11 -0.04 2.09 2.18 2qenA1 GLU 229 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.93 2qenA1 GLU 229 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 2qenA1 GLU 229 HG3 -0.02 0.24 -0.02 -0.04 2.34 2.49 2qenA1 GLU 230 H -0.14 0.51 -0.21 -0.55 8.60 8.21 2qenA1 GLU 230 HA -0.06 0.03 0.44 -0.75 4.29 3.95 2qenA1 GLU 230 HB2 -0.29 0.13 0.16 -0.04 2.09 2.05 2qenA1 GLU 230 HB3 -0.71 0.04 0.09 -0.04 1.99 1.38 2qenA1 GLU 230 HG2 -0.31 -0.03 -0.03 -0.04 2.34 1.93 2qenA1 GLU 230 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.30 2qenA1 ALA 231 H 0.01 0.49 -0.26 -0.55 8.40 8.09 2qenA1 ALA 231 HA -0.04 0.04 0.46 -0.75 4.34 4.04 2qenA1 ALA 231 HB3 -0.41 0.02 0.08 -0.04 1.41 1.07 2qenA1 VAL 232 H -0.01 0.51 -0.22 -0.55 8.24 7.97 2qenA1 VAL 232 HA -0.00 -0.06 0.40 -0.75 4.13 3.72 2qenA1 VAL 232 HB 0.02 0.14 0.11 -0.04 2.12 2.35 2qenA1 VAL 232 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 2qenA1 VAL 232 HG23 0.05 0.01 -0.14 -0.04 0.95 0.84 2qenA1 GLU 233 H -0.00 0.51 -0.11 -0.55 8.60 8.45 2qenA1 GLU 233 HA 0.01 0.02 0.56 -0.75 4.29 4.12 2qenA1 GLU 233 HB2 -0.00 0.09 0.14 -0.04 2.09 2.28 2qenA1 GLU 233 HB3 0.00 0.00 0.01 -0.04 1.99 1.96 2qenA1 GLU 233 HG2 -0.01 0.16 0.02 -0.04 2.34 2.47 2qenA1 GLU 233 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2qenA1 LEU 234 H 0.00 0.37 -0.25 -0.55 8.37 7.95 2qenA1 LEU 234 HA -0.01 0.15 0.74 -0.75 4.35 4.48 2qenA1 LEU 234 HB2 -0.01 0.07 0.14 -0.04 1.64 1.80 2qenA1 LEU 234 HB3 -0.05 -0.05 -0.04 -0.04 1.64 1.46 2qenA1 LEU 234 HG 0.00 -0.03 -0.01 -0.04 1.64 1.57 2qenA1 LEU 234 HD13 0.00 0.00 -0.04 -0.04 0.93 0.86 2qenA1 LEU 234 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.94 2qenA1 LEU 235 H -0.03 0.44 -0.04 -0.55 8.37 8.19 2qenA1 LEU 235 HA -0.01 0.18 0.78 -0.75 4.35 4.55 2qenA1 LEU 235 HB2 -0.01 0.01 -0.04 -0.04 1.64 1.56 2qenA1 LEU 235 HB3 0.10 -0.14 0.02 -0.04 1.64 1.57 2qenA1 LEU 235 HG -0.13 0.13 -0.03 -0.04 1.64 1.58 2qenA1 LEU 235 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.65 2qenA1 LEU 235 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.62 2qenA1 ASP 236 H 0.01 0.63 -0.01 -0.55 8.40 8.48 2qenA1 ASP 236 HA 0.03 0.08 0.35 -0.75 4.63 4.34 2qenA1 ASP 236 HB2 0.03 -0.04 -0.28 -0.04 2.71 2.38 2qenA1 ASP 236 HB3 0.03 -0.02 0.16 -0.04 2.70 2.83 2qenA1 GLY 237 H 0.04 0.05 -0.09 -0.55 8.43 7.89 2qenA1 GLY 237 HA2 0.09 -0.10 0.29 -0.51 4.01 3.78 2qenA1 GLY 237 HA3 0.04 0.33 0.32 -0.51 4.01 4.18 2qenA1 ILE 238 H 0.01 0.40 -0.19 -0.55 8.25 7.92 2qenA1 ILE 238 HA -0.22 0.20 0.83 -0.75 4.18 4.24 2qenA1 ILE 238 HB 0.21 -0.07 0.21 -0.04 1.89 2.20 2qenA1 ILE 238 HG12 0.06 0.17 -0.04 -0.04 1.49 1.65 2qenA1 ILE 238 HG13 0.25 -0.10 0.07 -0.04 1.21 1.39 2qenA1 ILE 238 HG23 -0.31 -0.06 -0.06 -0.04 0.93 0.46 2qenA1 ILE 238 HD13 -0.01 0.03 0.03 -0.04 0.88 0.88 2qenA1 PRO 239 HA -0.49 0.01 0.33 -0.51 4.44 3.77 2qenA1 PRO 239 HB2 -0.22 0.02 -0.02 -0.04 2.28 2.02 2qenA1 PRO 239 HB3 -0.24 0.03 0.08 -0.04 2.02 1.85 2qenA1 PRO 239 HG2 -0.53 0.26 0.11 -0.04 2.03 1.82 2qenA1 PRO 239 HG3 -1.42 -0.02 0.13 -0.04 2.03 0.68 2qenA1 PRO 239 HD2 -0.37 0.13 0.36 -0.04 3.68 3.76 2qenA1 PRO 239 HD3 -0.56 0.36 0.53 -0.04 3.65 3.95 2qenA1 GLY 240 H -0.36 0.38 -0.13 -0.55 8.43 7.78 2qenA1 GLY 240 HA2 -0.24 0.09 0.41 -0.51 4.01 3.76 2qenA1 GLY 240 HA3 -0.60 0.02 0.33 -0.51 4.01 3.25 2qenA1 TRP 241 H -0.30 0.20 -0.17 -0.55 7.97 7.15 2qenA1 TRP 241 HA 0.01 0.08 0.56 -0.75 4.62 4.51 2qenA1 TRP 241 HB2 -0.04 0.13 0.12 -0.04 3.23 3.40 2qenA1 TRP 241 HB3 -0.01 0.01 0.06 -0.04 3.23 3.25 2qenA1 TRP 241 HD1 -0.05 0.08 0.08 -0.04 7.22 7.29 2qenA1 TRP 241 HE1 -0.04 -0.03 0.00 -0.04 10.20 10.10 2qenA1 TRP 241 HE3 0.01 0.02 -0.05 -0.04 7.59 7.53 2qenA1 TRP 241 HZ2 -0.01 -0.00 -0.04 -0.04 7.44 7.35 2qenA1 TRP 241 HZ3 0.01 0.05 -0.11 -0.04 7.13 7.03 2qenA1 TRP 241 HH2 0.01 0.03 0.00 -0.04 7.19 7.19 2qenA1 LEU 242 H 0.04 0.47 -0.07 -0.55 8.37 8.26 2qenA1 LEU 242 HA 0.17 0.02 0.42 -0.75 4.35 4.20 2qenA1 LEU 242 HB2 -0.29 0.08 0.05 -0.04 1.64 1.44 2qenA1 LEU 242 HB3 0.11 -0.02 -0.06 -0.04 1.64 1.63 2qenA1 LEU 242 HG -0.04 0.16 -0.12 -0.04 1.64 1.60 2qenA1 LEU 242 HD13 -0.17 -0.02 -0.15 -0.04 0.93 0.54 2qenA1 LEU 242 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.77 2qenA1 VAL 243 H 0.11 0.56 -0.19 -0.55 8.24 8.17 2qenA1 VAL 243 HA 0.24 0.03 0.58 -0.75 4.13 4.23 2qenA1 VAL 243 HB 0.11 0.07 0.13 -0.04 2.12 2.38 2qenA1 VAL 243 HG13 0.14 0.01 -0.09 -0.04 0.97 0.99 2qenA1 VAL 243 HG23 0.41 0.02 0.04 -0.04 0.95 1.38 2qenA1 VAL 244 H 0.12 0.40 -0.08 -0.55 8.24 8.13 2qenA1 VAL 244 HA 0.06 0.04 0.43 -0.75 4.13 3.90 2qenA1 VAL 244 HB 0.31 0.05 0.19 -0.04 2.12 2.62 2qenA1 VAL 244 HG13 0.15 -0.01 -0.08 -0.04 0.97 0.99 2qenA1 VAL 244 HG23 0.19 0.06 0.07 -0.04 0.95 1.23 2qenA1 PHE 245 H 0.24 0.59 -0.16 -0.55 8.34 8.46 2qenA1 PHE 245 HA -0.01 0.04 0.44 -0.75 4.62 4.34 2qenA1 PHE 245 HB2 0.04 0.01 0.07 -0.04 3.15 3.22 2qenA1 PHE 245 HB3 0.00 0.10 0.10 -0.04 3.06 3.23 2qenA1 PHE 245 HD2 -0.00 0.06 -0.16 -0.04 7.28 7.14 2qenA1 PHE 245 HE2 0.01 0.00 -0.10 -0.04 7.38 7.25 2qenA1 PHE 245 HZ 0.45 -0.04 -0.09 -0.04 7.32 7.60 2qenA1 GLY 246 H -0.30 0.47 -0.23 -0.55 8.43 7.83 2qenA1 GLY 246 HA2 -1.13 -0.03 0.33 -0.51 4.01 2.67 2qenA1 GLY 246 HA3 -2.65 0.07 0.29 -0.51 4.01 1.21 2qenA1 VAL 247 H -0.29 0.61 -0.10 -0.55 8.24 7.91 2qenA1 VAL 247 HA -0.03 0.07 0.46 -0.75 4.13 3.87 2qenA1 VAL 247 HB -0.03 0.11 0.10 -0.04 2.12 2.26 2qenA1 VAL 247 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.77 2qenA1 VAL 247 HG23 0.03 0.05 -0.22 -0.04 0.95 0.78 2qenA1 GLU 248 H -0.12 0.62 -0.13 -0.55 8.60 8.42 2qenA1 GLU 248 HA -0.06 0.01 0.38 -0.75 4.29 3.87 2qenA1 GLU 248 HB2 -0.12 0.10 0.19 -0.04 2.09 2.21 2qenA1 GLU 248 HB3 -0.09 -0.10 0.11 -0.04 1.99 1.86 2qenA1 GLU 248 HG2 -0.01 0.20 0.02 -0.04 2.34 2.51 2qenA1 GLU 248 HG3 -0.00 -0.09 -0.17 -0.04 2.34 2.03 2qenA1 TYR 249 H -0.24 0.68 -0.19 -0.55 8.29 7.99 2qenA1 TYR 249 HA -0.17 -0.10 0.50 -0.75 4.56 4.03 2qenA1 TYR 249 HB2 -0.71 0.08 0.04 -0.04 3.06 2.43 2qenA1 TYR 249 HB3 0.08 0.14 0.05 -0.04 2.98 3.20 2qenA1 TYR 249 HD2 -0.05 0.07 -0.24 -0.04 7.15 6.89 2qenA1 TYR 249 HE2 0.08 -0.01 -0.16 -0.04 6.85 6.71 2qenA1 LEU 250 H 0.09 0.55 -0.08 -0.55 8.37 8.38 2qenA1 LEU 250 HA 0.21 0.01 0.44 -0.75 4.35 4.26 2qenA1 LEU 250 HB2 0.07 0.14 0.17 -0.04 1.64 1.99 2qenA1 LEU 250 HB3 0.10 -0.02 0.03 -0.04 1.64 1.71 2qenA1 LEU 250 HG 0.18 0.19 0.04 -0.04 1.64 2.02 2qenA1 LEU 250 HD13 0.16 0.01 0.01 -0.04 0.93 1.06 2qenA1 LEU 250 HD23 0.35 -0.03 -0.01 -0.04 0.89 1.16 2qenA1 ARG 251 H -0.01 0.37 -0.26 -0.55 8.46 8.01 2qenA1 ARG 251 HA 0.00 0.10 0.60 -0.75 4.34 4.28 2qenA1 ARG 251 HB2 -0.03 0.04 0.10 -0.04 1.90 1.98 2qenA1 ARG 251 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.71 2qenA1 ARG 251 HG2 0.01 -0.03 0.00 -0.04 1.67 1.61 2qenA1 ARG 251 HG3 0.01 0.07 -0.02 -0.04 1.67 1.69 2qenA1 ARG 251 HD2 -0.01 -0.01 -0.16 -0.04 3.22 3.00 2qenA1 ARG 251 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.09 2qenA1 ASN 252 H -0.09 0.19 -0.21 -0.55 8.53 7.87 2qenA1 ASN 252 HA -0.08 0.20 0.87 -0.75 4.76 5.00 2qenA1 ASN 252 HB2 -0.17 0.12 0.06 -0.04 2.88 2.85 2qenA1 ASN 252 HB3 -0.13 -0.17 -0.03 -0.04 2.79 2.42 2qenA1 ASN 252 HD21 -0.05 -0.06 -0.07 -0.04 7.03 6.82 2qenA1 ASN 252 HD22 -0.08 0.47 0.13 -0.04 7.74 8.21 2qenA1 GLY 253 H -0.26 0.69 0.21 -0.55 8.43 8.52 2qenA1 GLY 253 HA2 -0.23 0.08 0.31 -0.51 4.01 3.66 2qenA1 GLY 253 HA3 -0.13 0.07 0.21 -0.51 4.01 3.65 2qenA1 ASP 254 H -0.61 0.17 -0.16 -0.55 8.40 7.25 2qenA1 ASP 254 HA -0.18 0.14 0.86 -0.75 4.63 4.70 2qenA1 ASP 254 HB2 -0.10 0.23 -0.20 -0.04 2.71 2.59 2qenA1 ASP 254 HB3 -0.14 0.00 -0.06 -0.04 2.70 2.47 2qenA1 PHE 255 H 0.20 0.21 0.14 -0.55 8.34 8.34 2qenA1 PHE 255 HA 0.36 0.12 0.39 -0.75 4.62 4.74 2qenA1 PHE 255 HB2 0.30 0.02 0.10 -0.04 3.15 3.53 2qenA1 PHE 255 HB3 0.13 -0.02 0.12 -0.04 3.06 3.26 2qenA1 PHE 255 HD2 0.28 -0.01 -0.12 -0.04 7.28 7.39 2qenA1 PHE 255 HE2 -0.03 0.03 -0.07 -0.04 7.38 7.27 2qenA1 PHE 255 HZ -0.03 0.08 -0.25 -0.04 7.32 7.08 2qenA1 GLY 256 H 0.17 0.11 -0.05 -0.55 8.43 8.11 2qenA1 GLY 256 HA2 -0.00 0.11 0.37 -0.51 4.01 3.97 2qenA1 GLY 256 HA3 0.05 0.09 0.28 -0.51 4.01 3.92 2qenA1 ARG 257 H -0.06 0.08 -0.23 -0.55 8.46 7.70 2qenA1 ARG 257 HA -0.05 0.08 0.42 -0.75 4.34 4.03 2qenA1 ARG 257 HB2 -0.09 0.01 0.03 -0.04 1.90 1.81 2qenA1 ARG 257 HB3 -0.07 0.08 -0.04 -0.04 1.80 1.72 2qenA1 ARG 257 HG2 -0.04 0.01 0.01 -0.04 1.67 1.61 2qenA1 ARG 257 HG3 -0.03 -0.07 -0.01 -0.04 1.67 1.51 2qenA1 ARG 257 HD2 -0.04 0.03 -0.00 -0.04 3.22 3.17 2qenA1 ARG 257 HD3 -0.03 0.00 -0.00 -0.04 3.22 3.15 2qenA1 ALA 258 H -0.17 0.54 -0.15 -0.55 8.40 8.08 2qenA1 ALA 258 HA -0.12 0.07 0.40 -0.75 4.34 3.93 2qenA1 ALA 258 HB3 -0.28 0.02 -0.05 -0.04 1.41 1.06 2qenA1 MET 259 H -0.17 0.55 -0.17 -0.55 8.47 8.13 2qenA1 MET 259 HA 0.10 0.02 0.54 -0.75 4.52 4.43 2qenA1 MET 259 HB2 -0.60 0.03 0.10 -0.04 2.15 1.64 2qenA1 MET 259 HB3 -0.27 0.08 0.08 -0.04 2.03 1.89 2qenA1 MET 259 HG2 -0.13 0.01 -0.04 -0.04 2.63 2.42 2qenA1 MET 259 HG3 -0.09 -0.01 -0.09 -0.04 2.56 2.33 2qenA1 MET 259 HE3 -0.04 -0.02 0.03 -0.04 2.10 2.04 2qenA1 LYS 260 H -0.08 0.53 -0.08 -0.55 8.42 8.24 2qenA1 LYS 260 HA -0.04 0.04 0.45 -0.75 4.32 4.01 2qenA1 LYS 260 HB2 -0.04 0.19 0.19 -0.04 1.87 2.17 2qenA1 LYS 260 HB3 -0.03 0.03 0.06 -0.04 1.79 1.81 2qenA1 LYS 260 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 2qenA1 LYS 260 HG3 -0.02 0.00 0.03 -0.04 1.46 1.43 2qenA1 LYS 260 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.61 2qenA1 LYS 260 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2qenA1 LYS 260 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2qenA1 LYS 260 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2qenA1 ARG 261 H -0.04 0.58 -0.14 -0.55 8.46 8.31 2qenA1 ARG 261 HA -0.02 0.01 0.44 -0.75 4.34 4.02 2qenA1 ARG 261 HB2 -0.03 0.10 0.11 -0.04 1.90 2.04 2qenA1 ARG 261 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.71 2qenA1 ARG 261 HG2 -0.04 0.12 0.10 -0.04 1.67 1.81 2qenA1 ARG 261 HG3 -0.04 -0.00 -0.01 -0.04 1.67 1.58 2qenA1 ARG 261 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.14 2qenA1 ARG 261 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2qenA1 THR 262 H 0.01 0.52 -0.21 -0.55 8.28 8.06 2qenA1 THR 262 HA 0.06 -0.01 0.46 -0.75 4.39 4.15 2qenA1 THR 262 HB 0.07 0.10 0.16 -0.04 4.32 4.62 2qenA1 THR 262 HG23 0.12 -0.04 -0.06 -0.04 1.22 1.21 2qenA1 LEU 263 H -0.04 0.63 -0.18 -0.55 8.37 8.23 2qenA1 LEU 263 HA -0.18 -0.05 0.37 -0.75 4.35 3.74 2qenA1 LEU 263 HB2 -0.06 0.15 0.14 -0.04 1.64 1.83 2qenA1 LEU 263 HB3 -0.09 -0.03 0.01 -0.04 1.64 1.49 2qenA1 LEU 263 HG -0.08 0.22 0.08 -0.04 1.64 1.83 2qenA1 LEU 263 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 2qenA1 LEU 263 HD23 -0.17 -0.03 -0.04 -0.04 0.89 0.61 2qenA1 GLU 264 H -0.03 0.50 -0.13 -0.55 8.60 8.40 2qenA1 GLU 264 HA -0.02 0.02 0.52 -0.75 4.29 4.06 2qenA1 GLU 264 HB2 -0.01 0.14 0.19 -0.04 2.09 2.38 2qenA1 GLU 264 HB3 -0.00 -0.04 -0.05 -0.04 1.99 1.86 2qenA1 GLU 264 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 2qenA1 GLU 264 HG3 -0.02 0.22 0.04 -0.04 2.34 2.54 2qenA1 VAL 265 H 0.01 0.63 -0.05 -0.55 8.24 8.28 2qenA1 VAL 265 HA 0.05 0.01 0.51 -0.75 4.13 3.95 2qenA1 VAL 265 HB 0.09 0.12 0.19 -0.04 2.12 2.49 2qenA1 VAL 265 HG13 0.18 -0.03 -0.08 -0.04 0.97 1.00 2qenA1 VAL 265 HG23 0.05 0.02 0.05 -0.04 0.95 1.03 2qenA1 ALA 266 H -0.08 0.69 -0.05 -0.55 8.40 8.41 2qenA1 ALA 266 HA -0.06 -0.06 0.43 -0.75 4.34 3.89 2qenA1 ALA 266 HB3 -0.81 0.01 0.06 -0.04 1.41 0.63 2qenA1 LYS 267 H -0.10 0.77 -0.09 -0.55 8.42 8.45 2qenA1 LYS 267 HA -0.03 -0.05 0.37 -0.75 4.32 3.85 2qenA1 LYS 267 HB2 -0.05 0.11 0.18 -0.04 1.87 2.07 2qenA1 LYS 267 HB3 -0.02 0.10 0.17 -0.04 1.79 2.00 2qenA1 LYS 267 HG2 0.00 -0.04 -0.11 -0.04 1.46 1.27 2qenA1 LYS 267 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.45 2qenA1 LYS 267 HD2 -0.01 0.00 0.01 -0.04 1.69 1.66 2qenA1 LYS 267 HD3 -0.02 0.02 0.01 -0.04 1.68 1.64 2qenA1 LYS 267 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2qenA1 LYS 267 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.88 2qenA1 GLY 268 H 0.02 0.53 -0.26 -0.55 8.43 8.17 2qenA1 GLY 268 HA2 0.04 0.01 0.36 -0.51 4.01 3.90 2qenA1 GLY 268 HA3 0.05 0.07 0.33 -0.51 4.01 3.94 2qenA1 LEU 269 H 0.11 0.50 -0.01 -0.55 8.37 8.43 2qenA1 LEU 269 HA 0.10 0.02 0.43 -0.75 4.35 4.15 2qenA1 LEU 269 HB2 0.29 0.07 0.17 -0.04 1.64 2.13 2qenA1 LEU 269 HB3 0.17 -0.09 0.05 -0.04 1.64 1.73 2qenA1 LEU 269 HG 0.15 0.18 0.12 -0.04 1.64 2.05 2qenA1 LEU 269 HD13 0.25 -0.02 -0.03 -0.04 0.93 1.08 2qenA1 LEU 269 HD23 0.08 -0.01 0.01 -0.04 0.89 0.92 2qenA1 ILE 270 H 0.14 0.72 -0.02 -0.55 8.25 8.55 2qenA1 ILE 270 HA 0.24 -0.05 0.40 -0.75 4.18 4.01 2qenA1 ILE 270 HB 0.08 0.17 0.06 -0.04 1.89 2.16 2qenA1 ILE 270 HG12 0.26 -0.08 0.02 -0.04 1.49 1.64 2qenA1 ILE 270 HG13 0.27 -0.04 0.04 -0.04 1.21 1.44 2qenA1 ILE 270 HG23 0.23 -0.01 -0.07 -0.04 0.93 1.04 2qenA1 ILE 270 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.63 2qenA1 MET 271 H 0.08 0.63 -0.22 -0.55 8.47 8.41 2qenA1 MET 271 HA 0.05 -0.01 0.44 -0.75 4.52 4.26 2qenA1 MET 271 HB2 0.04 0.44 0.21 -0.04 2.15 2.81 2qenA1 MET 271 HB3 0.04 0.00 0.00 -0.04 2.03 2.03 2qenA1 MET 271 HG2 0.02 -0.01 -0.00 -0.04 2.63 2.60 2qenA1 MET 271 HG3 0.02 -0.07 0.04 -0.04 2.56 2.51 2qenA1 MET 271 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.04 2qenA1 GLY 272 H 0.09 0.43 -0.23 -0.55 8.43 8.18 2qenA1 GLY 272 HA2 0.06 0.03 0.46 -0.51 4.01 4.05 2qenA1 GLY 272 HA3 0.08 0.08 0.34 -0.51 4.01 4.00 2qenA1 GLU 273 H 0.16 0.44 -0.06 -0.55 8.60 8.60 2qenA1 GLU 273 HA 0.19 0.03 0.58 -0.75 4.29 4.33 2qenA1 GLU 273 HB2 0.42 0.13 0.15 -0.04 2.09 2.75 2qenA1 GLU 273 HB3 0.53 -0.06 0.04 -0.04 1.99 2.46 2qenA1 GLU 273 HG2 0.15 -0.06 0.04 -0.04 2.34 2.43 2qenA1 GLU 273 HG3 0.15 0.05 0.05 -0.04 2.34 2.54 2qenA1 LEU 274 H 0.14 0.63 -0.09 -0.55 8.37 8.50 2qenA1 LEU 274 HA -0.14 -0.03 0.56 -0.75 4.35 3.98 2qenA1 LEU 274 HB2 0.01 0.13 0.16 -0.04 1.64 1.90 2qenA1 LEU 274 HB3 -0.08 -0.06 0.05 -0.04 1.64 1.52 2qenA1 LEU 274 HG 0.08 0.17 0.06 -0.04 1.64 1.91 2qenA1 LEU 274 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2qenA1 LEU 274 HD23 -0.49 -0.03 -0.01 -0.04 0.89 0.32 2qenA1 GLU 275 H 0.05 0.51 -0.26 -0.55 8.60 8.36 2qenA1 GLU 275 HA 0.01 0.02 0.48 -0.75 4.29 4.05 2qenA1 GLU 275 HB2 0.05 0.30 0.22 -0.04 2.09 2.61 2qenA1 GLU 275 HB3 0.03 -0.05 -0.03 -0.04 1.99 1.90 2qenA1 GLU 275 HG2 0.02 -0.06 0.05 -0.04 2.34 2.30 2qenA1 GLU 275 HG3 0.03 0.22 0.07 -0.04 2.34 2.62 2qenA1 GLU 276 H 0.07 0.34 -0.18 -0.55 8.60 8.29 2qenA1 GLU 276 HA 0.06 0.04 0.41 -0.75 4.29 4.05 2qenA1 GLU 276 HB2 0.13 0.15 0.19 -0.04 2.09 2.52 2qenA1 GLU 276 HB3 0.11 -0.05 0.04 -0.04 1.99 2.05 2qenA1 GLU 276 HG2 0.08 -0.01 0.06 -0.04 2.34 2.43 2qenA1 GLU 276 HG3 0.09 0.23 0.16 -0.04 2.34 2.78 2qenA1 LEU 277 H 0.03 0.43 -0.14 -0.55 8.37 8.14 2qenA1 LEU 277 HA -0.00 -0.01 0.42 -0.75 4.35 4.01 2qenA1 LEU 277 HB2 -0.19 0.11 0.17 -0.04 1.64 1.69 2qenA1 LEU 277 HB3 -0.15 -0.05 -0.08 -0.04 1.64 1.32 2qenA1 LEU 277 HG -0.11 0.03 0.02 -0.04 1.64 1.54 2qenA1 LEU 277 HD13 -1.18 -0.02 -0.06 -0.04 0.93 -0.38 2qenA1 LEU 277 HD23 -0.52 -0.02 0.01 -0.04 0.89 0.31 2qenA1 ARG 278 H -0.01 0.57 -0.22 -0.55 8.46 8.25 2qenA1 ARG 278 HA 0.01 -0.02 0.18 -0.75 4.34 3.76 2qenA1 ARG 278 HB2 -0.02 0.09 0.13 -0.04 1.90 2.06 2qenA1 ARG 278 HB3 0.00 0.12 0.09 -0.04 1.80 1.97 2qenA1 ARG 278 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.56 2qenA1 ARG 278 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.61 2qenA1 ARG 278 HD2 -0.00 0.01 -0.15 -0.04 3.22 3.04 2qenA1 ARG 278 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 2qenA1 ARG 279 H 0.03 0.42 -0.33 -0.55 8.46 8.03 2qenA1 ARG 279 HA 0.02 0.01 0.42 -0.75 4.34 4.04 2qenA1 ARG 279 HB2 0.04 0.17 0.16 -0.04 1.90 2.23 2qenA1 ARG 279 HB3 0.04 -0.04 -0.02 -0.04 1.80 1.74 2qenA1 ARG 279 HG2 0.02 -0.04 0.01 -0.04 1.67 1.62 2qenA1 ARG 279 HG3 0.02 -0.03 0.04 -0.04 1.67 1.65 2qenA1 ARG 279 HD2 0.01 -0.07 -0.04 -0.04 3.22 3.09 2qenA1 ARG 279 HD3 0.02 0.33 0.05 -0.04 3.22 3.58 2qenA1 ARG 280 H 0.08 0.27 -0.17 -0.55 8.46 8.09 2qenA1 ARG 280 HA 0.08 0.00 0.44 -0.75 4.34 4.11 2qenA1 ARG 280 HB2 0.24 0.13 0.21 -0.04 1.90 2.44 2qenA1 ARG 280 HB3 0.25 -0.09 0.01 -0.04 1.80 1.93 2qenA1 ARG 280 HG2 0.12 -0.03 0.04 -0.04 1.67 1.75 2qenA1 ARG 280 HG3 0.10 0.10 0.08 -0.04 1.67 1.90 2qenA1 ARG 280 HD2 0.10 -0.03 -0.01 -0.04 3.22 3.23 2qenA1 ARG 280 HD3 0.05 -0.01 -0.00 -0.04 3.22 3.22 2qenA1 SER 281 H 0.16 0.55 0.02 -0.55 8.46 8.63 2qenA1 SER 281 HA -0.04 0.21 0.41 -0.75 4.49 4.31 2qenA1 SER 281 HB2 -0.17 0.18 0.03 -0.04 3.95 3.95 2qenA1 SER 281 HB3 -0.51 -0.11 0.03 -0.04 3.93 3.30 2qenA1 PRO 282 HA -0.03 0.08 0.55 -0.51 4.44 4.52 2qenA1 PRO 282 HB2 -0.06 -0.01 -0.02 -0.04 2.28 2.15 2qenA1 PRO 282 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 2qenA1 PRO 282 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 2qenA1 PRO 282 HG3 -0.03 0.14 0.09 -0.04 2.03 2.19 2qenA1 PRO 282 HD2 -0.06 0.01 0.20 -0.04 3.68 3.79 2qenA1 PRO 282 HD3 -0.03 0.32 0.11 -0.04 3.65 4.01 2qenA1 ARG 283 H -0.13 0.16 -0.25 -0.55 8.46 7.69 2qenA1 ARG 283 HA -0.11 0.07 0.36 -0.75 4.34 3.91 2qenA1 ARG 283 HB2 -0.23 0.02 0.02 -0.04 1.90 1.67 2qenA1 ARG 283 HB3 -0.26 0.01 -0.15 -0.04 1.80 1.35 2qenA1 ARG 283 HG2 -0.14 0.03 -0.05 -0.04 1.67 1.47 2qenA1 ARG 283 HG3 -0.15 -0.01 -0.07 -0.04 1.67 1.40 2qenA1 ARG 283 HD2 -0.10 0.06 -0.09 -0.04 3.22 3.05 2qenA1 ARG 283 HD3 -0.11 -0.05 -0.05 -0.04 3.22 2.98 2qenA1 TYR 284 H -0.21 0.33 -0.29 -0.55 8.29 7.57 2qenA1 TYR 284 HA -0.14 -0.00 0.33 -0.75 4.56 4.00 2qenA1 TYR 284 HB2 -0.14 0.23 0.03 -0.04 3.06 3.13 2qenA1 TYR 284 HB3 -0.25 -0.04 -0.07 -0.04 2.98 2.58 2qenA1 TYR 284 HD2 -0.09 0.10 0.05 -0.04 7.15 7.18 2qenA1 TYR 284 HE2 -0.02 0.06 0.02 -0.04 6.85 6.86 2qenA1 VAL 285 H -0.02 0.32 -0.22 -0.55 8.24 7.77 2qenA1 VAL 285 HA -0.15 0.02 0.45 -0.75 4.13 3.69 2qenA1 VAL 285 HB -0.06 0.12 0.09 -0.04 2.12 2.24 2qenA1 VAL 285 HG13 -0.07 -0.00 -0.03 -0.04 0.97 0.83 2qenA1 VAL 285 HG23 -0.11 0.01 0.02 -0.04 0.95 0.83 2qenA1 ASP 286 H -0.06 0.42 -0.10 -0.55 8.40 8.12 2qenA1 ASP 286 HA -0.02 0.06 0.47 -0.75 4.63 4.39 2qenA1 ASP 286 HB2 -0.07 0.07 0.15 -0.04 2.71 2.81 2qenA1 ASP 286 HB3 -0.06 -0.02 -0.04 -0.04 2.70 2.55 2qenA1 ILE 287 H -0.06 0.60 -0.17 -0.55 8.25 8.07 2qenA1 ILE 287 HA -0.05 0.03 0.42 -0.75 4.18 3.82 2qenA1 ILE 287 HB -0.06 0.12 0.08 -0.04 1.89 1.99 2qenA1 ILE 287 HG12 -0.14 -0.04 -0.05 -0.04 1.49 1.21 2qenA1 ILE 287 HG13 -0.11 0.16 -0.01 -0.04 1.21 1.21 2qenA1 ILE 287 HG23 -0.14 -0.03 -0.17 -0.04 0.93 0.55 2qenA1 ILE 287 HD13 -0.16 -0.03 -0.15 -0.04 0.88 0.49 2qenA1 LEU 288 H -0.07 0.48 -0.13 -0.55 8.37 8.10 2qenA1 LEU 288 HA -0.02 -0.05 0.37 -0.75 4.35 3.90 2qenA1 LEU 288 HB2 -0.15 0.14 0.24 -0.04 1.64 1.84 2qenA1 LEU 288 HB3 -0.09 0.04 -0.02 -0.04 1.64 1.53 2qenA1 LEU 288 HG -0.09 -0.03 -0.02 -0.04 1.64 1.47 2qenA1 LEU 288 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.79 2qenA1 LEU 288 HD23 -0.76 0.01 -0.07 -0.04 0.89 0.03 2qenA1 ARG 289 H -0.02 0.68 -0.09 -0.55 8.46 8.48 2qenA1 ARG 289 HA 0.01 0.02 0.40 -0.75 4.34 4.03 2qenA1 ARG 289 HB2 0.00 0.03 0.13 -0.04 1.90 2.03 2qenA1 ARG 289 HB3 0.05 0.02 0.11 -0.04 1.80 1.94 2qenA1 ARG 289 HG2 0.07 -0.05 -0.12 -0.04 1.67 1.53 2qenA1 ARG 289 HG3 0.03 0.16 0.05 -0.04 1.67 1.87 2qenA1 ARG 289 HD2 0.03 -0.07 -0.00 -0.04 3.22 3.14 2qenA1 ARG 289 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 2qenA1 ALA 290 H 0.05 0.52 -0.19 -0.55 8.40 8.24 2qenA1 ALA 290 HA -0.06 0.01 0.38 -0.75 4.34 3.91 2qenA1 ALA 290 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 2qenA1 ILE 291 H 0.02 0.54 -0.13 -0.55 8.25 8.13 2qenA1 ILE 291 HA 0.06 0.10 0.21 -0.75 4.18 3.79 2qenA1 ILE 291 HB 0.04 0.08 0.07 -0.04 1.89 2.03 2qenA1 ILE 291 HG12 0.06 -0.05 0.00 -0.04 1.49 1.47 2qenA1 ILE 291 HG13 -0.01 0.19 0.07 -0.04 1.21 1.42 2qenA1 ILE 291 HG23 0.10 -0.02 -0.32 -0.04 0.93 0.65 2qenA1 ILE 291 HD13 -0.06 -0.06 -0.18 -0.04 0.88 0.54 2qenA1 ALA 292 H 0.03 0.60 -0.10 -0.55 8.40 8.38 2qenA1 ALA 292 HA 0.02 -0.08 0.43 -0.75 4.34 3.96 2qenA1 ALA 292 HB3 0.02 0.05 0.07 -0.04 1.41 1.50 2qenA1 LEU 293 H 0.00 0.43 -0.43 -0.55 8.37 7.83 2qenA1 LEU 293 HA -0.04 0.11 0.69 -0.75 4.35 4.35 2qenA1 LEU 293 HB2 0.02 0.04 0.09 -0.04 1.64 1.76 2qenA1 LEU 293 HB3 -0.02 -0.09 0.16 -0.04 1.64 1.65 2qenA1 LEU 293 HG 0.03 0.16 -0.05 -0.04 1.64 1.73 2qenA1 LEU 293 HD13 0.09 -0.04 -0.07 -0.04 0.93 0.88 2qenA1 LEU 293 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 2qenA1 GLY 294 H -0.07 0.54 -0.39 -0.55 8.43 7.96 2qenA1 GLY 294 HA2 -0.10 0.00 0.28 -0.51 4.01 3.68 2qenA1 GLY 294 HA3 -0.24 0.09 0.63 -0.51 4.01 3.99 2qenA1 TYR 295 H -0.10 0.57 -0.15 -0.55 8.29 8.06 2qenA1 TYR 295 HA -0.04 0.02 0.76 -0.75 4.56 4.55 2qenA1 TYR 295 HB2 -0.20 -0.00 -0.04 -0.04 3.06 2.77 2qenA1 TYR 295 HB3 -0.08 -0.10 -0.28 -0.04 2.98 2.48 2qenA1 TYR 295 HD2 -0.33 0.03 -0.00 -0.04 7.15 6.80 2qenA1 TYR 295 HE2 -0.27 -0.00 -0.03 -0.04 6.85 6.51 2qenA1 ASN 296 H 0.07 0.24 -0.04 -0.55 8.53 8.25 2qenA1 ASN 296 HA 0.19 0.14 0.64 -0.75 4.76 4.97 2qenA1 ASN 296 HB2 0.11 0.26 0.25 -0.04 2.88 3.46 2qenA1 ASN 296 HB3 0.06 0.08 -0.14 -0.04 2.79 2.75 2qenA1 ASN 296 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.97 2qenA1 ASN 296 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 2qenA1 ARG 297 H 0.18 0.13 0.01 -0.55 8.46 8.22 2qenA1 ARG 297 HA 0.25 0.22 0.70 -0.75 4.34 4.76 2qenA1 ARG 297 HB2 0.13 -0.04 0.10 -0.04 1.90 2.05 2qenA1 ARG 297 HB3 0.17 -0.09 0.12 -0.04 1.80 1.96 2qenA1 ARG 297 HG2 0.05 0.24 0.24 -0.04 1.67 2.16 2qenA1 ARG 297 HG3 0.06 0.11 -0.10 -0.04 1.67 1.70 2qenA1 ARG 297 HD2 0.06 -0.08 0.04 -0.04 3.22 3.20 2qenA1 ARG 297 HD3 0.03 0.09 0.05 -0.04 3.22 3.35 2qenA1 TRP 298 H 0.51 0.25 0.10 -0.55 7.97 8.28 2qenA1 TRP 298 HA 0.18 0.10 0.31 -0.75 4.62 4.45 2qenA1 TRP 298 HB2 0.21 0.07 0.11 -0.04 3.23 3.57 2qenA1 TRP 298 HB3 0.12 -0.05 0.14 -0.04 3.23 3.39 2qenA1 TRP 298 HD1 0.07 -0.02 -0.26 -0.04 7.22 6.97 2qenA1 TRP 298 HE1 0.05 0.01 -0.06 -0.04 10.20 10.16 2qenA1 TRP 298 HE3 0.24 -0.00 -0.05 -0.04 7.59 7.74 2qenA1 TRP 298 HZ2 0.08 -0.05 0.02 -0.04 7.44 7.45 2qenA1 TRP 298 HZ3 0.23 0.02 -0.08 -0.04 7.13 7.26 2qenA1 TRP 298 HH2 0.23 0.04 -0.00 -0.04 7.19 7.42 2qenA1 SER 299 H 0.40 0.14 -0.06 -0.55 8.46 8.40 2qenA1 SER 299 HA 0.23 0.08 0.47 -0.75 4.49 4.52 2qenA1 SER 299 HB2 0.16 0.06 0.03 -0.04 3.95 4.16 2qenA1 SER 299 HB3 0.25 0.02 0.08 -0.04 3.93 4.25 2qenA1 LEU 300 H 0.17 0.06 -0.35 -0.55 8.37 7.71 2qenA1 LEU 300 HA 0.16 0.09 0.45 -0.75 4.35 4.29 2qenA1 LEU 300 HB2 0.17 -0.05 0.11 -0.04 1.64 1.82 2qenA1 LEU 300 HB3 0.26 0.07 0.05 -0.04 1.64 1.98 2qenA1 LEU 300 HG 0.13 -0.10 0.03 -0.04 1.64 1.66 2qenA1 LEU 300 HD13 0.06 0.03 0.09 -0.04 0.93 1.07 2qenA1 LEU 300 HD23 0.13 0.03 0.01 -0.04 0.89 1.01 2qenA1 ILE 301 H 0.08 0.51 -0.16 -0.55 8.25 8.13 2qenA1 ILE 301 HA 0.03 0.09 0.35 -0.75 4.18 3.90 2qenA1 ILE 301 HB -0.16 0.07 0.09 -0.04 1.89 1.84 2qenA1 ILE 301 HG12 -0.01 0.10 -0.01 -0.04 1.49 1.52 2qenA1 ILE 301 HG13 0.07 -0.03 -0.21 -0.04 1.21 1.00 2qenA1 ILE 301 HG23 -0.17 -0.01 -0.17 -0.04 0.93 0.54 2qenA1 ILE 301 HD13 -0.16 -0.04 -0.17 -0.04 0.88 0.47 2qenA1 ARG 302 H -0.12 0.49 -0.06 -0.55 8.46 8.22 2qenA1 ARG 302 HA -0.15 0.03 0.36 -0.75 4.34 3.82 2qenA1 ARG 302 HB2 -0.33 0.06 0.12 -0.04 1.90 1.71 2qenA1 ARG 302 HB3 -0.02 0.01 0.16 -0.04 1.80 1.91 2qenA1 ARG 302 HG2 -0.03 -0.01 -0.11 -0.04 1.67 1.48 2qenA1 ARG 302 HG3 -0.12 0.05 0.03 -0.04 1.67 1.58 2qenA1 ARG 302 HD2 0.12 -0.02 -0.02 -0.04 3.22 3.26 2qenA1 ARG 302 HD3 0.16 -0.04 -0.04 -0.04 3.22 3.26 2qenA1 ASP 303 H 0.02 0.57 -0.08 -0.55 8.40 8.36 2qenA1 ASP 303 HA -0.01 0.02 0.48 -0.75 4.63 4.36 2qenA1 ASP 303 HB2 0.06 0.10 0.10 -0.04 2.71 2.93 2qenA1 ASP 303 HB3 0.03 -0.02 0.00 -0.04 2.70 2.67 2qenA1 TYR 304 H 0.03 0.42 -0.26 -0.55 8.29 7.92 2qenA1 TYR 304 HA -0.25 0.02 0.37 -0.75 4.56 3.94 2qenA1 TYR 304 HB2 -0.66 0.08 0.15 -0.04 3.06 2.59 2qenA1 TYR 304 HB3 -0.31 0.06 0.20 -0.04 2.98 2.89 2qenA1 TYR 304 HD2 -0.45 -0.01 -0.01 -0.04 7.15 6.64 2qenA1 TYR 304 HE2 -0.12 0.00 -0.04 -0.04 6.85 6.65 2qenA1 LEU 305 H -0.06 0.52 -0.07 -0.55 8.37 8.22 2qenA1 LEU 305 HA -0.29 0.02 0.42 -0.75 4.35 3.75 2qenA1 LEU 305 HB2 -0.11 0.05 0.11 -0.04 1.64 1.65 2qenA1 LEU 305 HB3 -0.12 0.01 0.04 -0.04 1.64 1.53 2qenA1 LEU 305 HG -0.00 0.14 0.06 -0.04 1.64 1.80 2qenA1 LEU 305 HD13 -0.09 -0.04 -0.13 -0.04 0.93 0.62 2qenA1 LEU 305 HD23 -0.07 0.02 -0.10 -0.04 0.89 0.71 2qenA1 ALA 306 H -0.10 0.43 -0.23 -0.55 8.40 7.95 2qenA1 ALA 306 HA -0.08 -0.02 -0.03 -0.75 4.34 3.45 2qenA1 ALA 306 HB3 -0.05 0.01 0.07 -0.04 1.41 1.39 2qenA1 VAL 307 H -0.14 0.49 -0.31 -0.55 8.24 7.73 2qenA1 VAL 307 HA -0.08 0.01 0.39 -0.75 4.13 3.68 2qenA1 VAL 307 HB -0.15 0.23 0.20 -0.04 2.12 2.36 2qenA1 VAL 307 HG13 -0.12 -0.02 -0.10 -0.04 0.97 0.69 2qenA1 VAL 307 HG23 -0.04 -0.04 0.02 -0.04 0.95 0.85 2qenA1 LYS 308 H -0.28 0.33 -0.22 -0.55 8.42 7.70 2qenA1 LYS 308 HA -0.18 0.08 0.59 -0.75 4.32 4.06 2qenA1 LYS 308 HB2 -0.32 -0.00 0.08 -0.04 1.87 1.59 2qenA1 LYS 308 HB3 -0.23 -0.06 0.15 -0.04 1.79 1.62 2qenA1 LYS 308 HG2 -0.71 0.14 0.03 -0.04 1.46 0.89 2qenA1 LYS 308 HG3 -0.97 -0.06 -0.04 -0.04 1.46 0.35 2qenA1 LYS 308 HD2 -0.23 0.01 -0.02 -0.04 1.69 1.41 2qenA1 LYS 308 HD3 -0.38 -0.02 -0.02 -0.04 1.68 1.22 2qenA1 LYS 308 HE2 -0.15 -0.00 0.05 -0.04 2.99 2.85 2qenA1 LYS 308 HE3 -0.09 -0.02 0.01 -0.04 2.99 2.85 2qenA1 GLY 309 H -0.12 0.31 -0.73 -0.55 8.43 7.34 2qenA1 GLY 309 HA2 -0.07 -0.01 0.25 -0.51 4.01 3.66 2qenA1 GLY 309 HA3 -0.08 0.14 0.85 -0.51 4.01 4.41 2qenA1 THR 310 H -0.11 0.30 -0.10 -0.55 8.28 7.83 2qenA1 THR 310 HA -0.07 0.17 0.95 -0.75 4.39 4.69 2qenA1 THR 310 HB -0.09 -0.03 0.03 -0.04 4.32 4.19 2qenA1 THR 310 HG23 -0.08 -0.03 -0.26 -0.04 1.22 0.81 2qenA1 LYS 311 H -0.06 0.24 0.11 -0.55 8.42 8.16 2qenA1 LYS 311 HA -0.06 0.07 0.67 -0.75 4.32 4.24 2qenA1 LYS 311 HB2 -0.04 0.01 0.16 -0.04 1.87 1.96 2qenA1 LYS 311 HB3 -0.03 -0.04 -0.06 -0.04 1.79 1.62 2qenA1 LYS 311 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.39 2qenA1 LYS 311 HG3 -0.04 0.12 -0.00 -0.04 1.46 1.49 2qenA1 LYS 311 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 2qenA1 LYS 311 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.55 2qenA1 LYS 311 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2qenA1 LYS 311 HE3 -0.02 0.07 -0.03 -0.04 2.99 2.97 2qenA1 ILE 312 H -0.08 0.21 0.08 -0.55 8.25 7.91 2qenA1 ILE 312 HA -0.06 0.20 0.80 -0.75 4.18 4.37 2qenA1 ILE 312 HB -0.14 -0.05 0.06 -0.04 1.89 1.72 2qenA1 ILE 312 HG12 -0.10 0.03 -0.24 -0.04 1.49 1.13 2qenA1 ILE 312 HG13 -0.11 0.15 -0.13 -0.04 1.21 1.08 2qenA1 ILE 312 HG23 -0.11 0.02 -0.12 -0.04 0.93 0.67 2qenA1 ILE 312 HD13 -0.15 -0.02 -0.09 -0.04 0.88 0.59 2qenA1 PRO 313 HA 0.03 0.09 0.51 -0.51 4.44 4.56 2qenA1 PRO 313 HB2 0.02 -0.18 0.01 -0.04 2.28 2.09 2qenA1 PRO 313 HB3 0.02 0.07 0.11 -0.04 2.02 2.19 2qenA1 PRO 313 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 2qenA1 PRO 313 HG3 -0.00 0.11 0.07 -0.04 2.03 2.16 2qenA1 PRO 313 HD2 -0.03 0.03 0.21 -0.04 3.68 3.85 2qenA1 PRO 313 HD3 -0.03 0.39 0.22 -0.04 3.65 4.19 2qenA1 GLU 314 H 0.10 0.17 0.17 -0.55 8.60 8.50 2qenA1 GLU 314 HA 0.29 0.08 0.32 -0.75 4.29 4.22 2qenA1 GLU 314 HB2 0.19 0.02 0.17 -0.04 2.09 2.43 2qenA1 GLU 314 HB3 0.19 0.06 0.05 -0.04 1.99 2.25 2qenA1 GLU 314 HG2 0.29 0.02 -0.03 -0.04 2.34 2.58 2qenA1 GLU 314 HG3 1.08 -0.04 0.05 -0.04 2.34 3.38 2qenA1 PRO 315 HA 0.18 0.10 0.59 -0.51 4.44 4.79 2qenA1 PRO 315 HB2 0.06 0.04 -0.02 -0.04 2.28 2.32 2qenA1 PRO 315 HB3 0.06 0.08 0.06 -0.04 2.02 2.18 2qenA1 PRO 315 HG2 0.04 0.09 0.04 -0.04 2.03 2.17 2qenA1 PRO 315 HG3 0.05 0.07 0.04 -0.04 2.03 2.15 2qenA1 PRO 315 HD2 0.07 0.05 0.01 -0.04 3.68 3.76 2qenA1 PRO 315 HD3 0.10 0.09 0.14 -0.04 3.65 3.94 2qenA1 ARG 316 H 0.06 0.14 -0.33 -0.55 8.46 7.78 2qenA1 ARG 316 HA 0.04 0.06 0.46 -0.75 4.34 4.15 2qenA1 ARG 316 HB2 -0.00 -0.01 0.09 -0.04 1.90 1.94 2qenA1 ARG 316 HB3 -0.05 0.04 -0.08 -0.04 1.80 1.67 2qenA1 ARG 316 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 2qenA1 ARG 316 HG3 -0.03 0.05 0.02 -0.04 1.67 1.67 2qenA1 ARG 316 HD2 -0.06 -0.09 -0.00 -0.04 3.22 3.03 2qenA1 ARG 316 HD3 -0.04 0.03 0.00 -0.04 3.22 3.17 2qenA1 LEU 317 H -0.01 0.71 -0.09 -0.55 8.37 8.43 2qenA1 LEU 317 HA -0.18 0.01 0.33 -0.75 4.35 3.75 2qenA1 LEU 317 HB2 -0.28 0.08 -0.04 -0.04 1.64 1.36 2qenA1 LEU 317 HB3 -0.37 0.07 0.04 -0.04 1.64 1.34 2qenA1 LEU 317 HG -0.99 -0.04 -0.23 -0.04 1.64 0.35 2qenA1 LEU 317 HD13 -0.36 -0.01 -0.03 -0.04 0.93 0.49 2qenA1 LEU 317 HD23 -1.34 0.00 -0.05 -0.04 0.89 -0.54 2qenA1 TYR 318 H 0.34 0.48 -0.30 -0.55 8.29 8.26 2qenA1 TYR 318 HA 0.39 -0.01 0.37 -0.75 4.56 4.56 2qenA1 TYR 318 HB2 0.56 0.03 0.09 -0.04 3.06 3.70 2qenA1 TYR 318 HB3 0.22 0.12 0.14 -0.04 2.98 3.42 2qenA1 TYR 318 HD2 0.18 0.02 -0.11 -0.04 7.15 7.19 2qenA1 TYR 318 HE2 0.08 0.00 -0.05 -0.04 6.85 6.84 2qenA1 ALA 319 H 0.22 0.48 -0.14 -0.55 8.40 8.41 2qenA1 ALA 319 HA 0.09 0.00 0.44 -0.75 4.34 4.11 2qenA1 ALA 319 HB3 0.10 0.03 0.11 -0.04 1.41 1.61 2qenA1 LEU 320 H -0.01 0.71 -0.09 -0.55 8.37 8.44 2qenA1 LEU 320 HA 0.09 0.00 0.35 -0.75 4.35 4.03 2qenA1 LEU 320 HB2 -0.13 0.10 0.08 -0.04 1.64 1.65 2qenA1 LEU 320 HB3 -0.13 -0.06 -0.08 -0.04 1.64 1.33 2qenA1 LEU 320 HG -0.13 0.16 -0.00 -0.04 1.64 1.63 2qenA1 LEU 320 HD13 -0.20 -0.02 -0.18 -0.04 0.93 0.49 2qenA1 LEU 320 HD23 -0.58 -0.02 -0.06 -0.04 0.89 0.19 2qenA1 LEU 321 H -0.08 0.61 -0.16 -0.55 8.37 8.18 2qenA1 LEU 321 HA -0.08 0.00 0.40 -0.75 4.35 3.92 2qenA1 LEU 321 HB2 -0.10 0.15 0.13 -0.04 1.64 1.77 2qenA1 LEU 321 HB3 -0.13 -0.06 -0.07 -0.04 1.64 1.34 2qenA1 LEU 321 HG -0.29 0.02 -0.02 -0.04 1.64 1.32 2qenA1 LEU 321 HD13 -0.36 -0.01 -0.11 -0.04 0.93 0.41 2qenA1 LEU 321 HD23 -0.59 -0.01 -0.09 -0.04 0.89 0.16 2qenA1 GLU 322 H -0.14 0.63 -0.12 -0.55 8.60 8.43 2qenA1 GLU 322 HA -0.05 -0.01 0.49 -0.75 4.29 3.97 2qenA1 GLU 322 HB2 -0.16 0.17 0.20 -0.04 2.09 2.26 2qenA1 GLU 322 HB3 -0.04 -0.04 -0.03 -0.04 1.99 1.84 2qenA1 GLU 322 HG2 -0.73 0.01 -0.02 -0.04 2.34 1.55 2qenA1 GLU 322 HG3 -0.12 -0.04 0.01 -0.04 2.34 2.15 2qenA1 ASN 323 H 0.05 0.68 -0.11 -0.55 8.53 8.60 2qenA1 ASN 323 HA 0.05 -0.01 0.49 -0.75 4.76 4.54 2qenA1 ASN 323 HB2 0.24 0.15 0.15 -0.04 2.88 3.38 2qenA1 ASN 323 HB3 0.07 -0.05 -0.03 -0.04 2.79 2.74 2qenA1 ASN 323 HD21 0.12 -0.02 -0.05 -0.04 7.03 7.04 2qenA1 ASN 323 HD22 0.28 -0.01 -0.06 -0.04 7.74 7.90 2qenA1 LEU 324 H 0.08 0.60 -0.09 -0.55 8.37 8.41 2qenA1 LEU 324 HA 0.10 -0.01 0.47 -0.75 4.35 4.15 2qenA1 LEU 324 HB2 0.05 0.20 0.20 -0.04 1.64 2.05 2qenA1 LEU 324 HB3 0.08 -0.03 -0.08 -0.04 1.64 1.57 2qenA1 LEU 324 HG 0.01 -0.06 -0.03 -0.04 1.64 1.52 2qenA1 LEU 324 HD13 -0.28 -0.01 0.00 -0.04 0.93 0.60 2qenA1 LEU 324 HD23 0.04 0.04 -0.08 -0.04 0.89 0.85 2qenA1 LYS 325 H 0.06 0.56 -0.23 -0.55 8.42 8.26 2qenA1 LYS 325 HA 0.09 0.19 0.68 -0.75 4.32 4.53 2qenA1 LYS 325 HB2 0.05 0.18 0.20 -0.04 1.87 2.26 2qenA1 LYS 325 HB3 0.07 -0.06 0.03 -0.04 1.79 1.79 2qenA1 LYS 325 HG2 0.13 -0.08 -0.11 -0.04 1.46 1.36 2qenA1 LYS 325 HG3 0.11 0.06 -0.05 -0.04 1.46 1.53 2qenA1 LYS 325 HD2 0.21 -0.05 -0.15 -0.04 1.69 1.66 2qenA1 LYS 325 HD3 0.06 0.02 -0.09 -0.04 1.68 1.62 2qenA1 LYS 325 HE2 0.07 0.02 0.00 -0.04 2.99 3.04 2qenA1 LYS 325 HE3 0.11 -0.09 0.00 -0.04 2.99 2.97 2qenA1 LYS 326 H 0.05 0.59 -0.04 -0.55 8.42 8.46 2qenA1 LYS 326 HA 0.04 -0.06 0.50 -0.75 4.32 4.04 2qenA1 LYS 326 HB2 0.03 0.17 0.14 -0.04 1.87 2.17 2qenA1 LYS 326 HB3 0.02 -0.12 -0.14 -0.04 1.79 1.51 2qenA1 LYS 326 HG2 0.05 -0.08 -0.01 -0.04 1.46 1.38 2qenA1 LYS 326 HG3 0.04 0.22 0.06 -0.04 1.46 1.74 2qenA1 LYS 326 HD2 0.04 0.00 -0.10 -0.04 1.69 1.59 2qenA1 LYS 326 HD3 0.04 -0.01 -0.12 -0.04 1.68 1.55 2qenA1 LYS 326 HE2 0.04 0.00 -0.07 -0.04 2.99 2.92 2qenA1 LYS 326 HE3 0.05 -0.00 -0.09 -0.04 2.99 2.91 2qenA1 MET 327 H 0.06 0.61 -0.17 -0.55 8.47 8.43 2qenA1 MET 327 HA -0.02 -0.01 0.69 -0.75 4.52 4.42 2qenA1 MET 327 HB2 0.20 0.13 0.14 -0.04 2.15 2.58 2qenA1 MET 327 HB3 0.21 -0.05 0.06 -0.04 2.03 2.21 2qenA1 MET 327 HG2 0.04 -0.06 0.04 -0.04 2.63 2.62 2qenA1 MET 327 HG3 0.02 0.01 -0.02 -0.04 2.56 2.53 2qenA1 MET 327 HE3 0.06 -0.00 -0.02 -0.04 2.10 2.10 2qenA1 ASN 328 H 0.03 0.28 -0.66 -0.55 8.53 7.64 2qenA1 ASN 328 HA 0.01 0.21 0.40 -0.75 4.76 4.63 2qenA1 ASN 328 HB2 -0.08 -0.11 -0.26 -0.04 2.88 2.39 2qenA1 ASN 328 HB3 -0.15 -0.05 0.29 -0.04 2.79 2.84 2qenA1 ASN 328 HD21 -0.04 -0.09 -0.05 -0.04 7.03 6.82 2qenA1 ASN 328 HD22 -0.07 0.40 0.05 -0.04 7.74 8.08 2qenA1 TRP 329 H 0.22 0.41 -0.09 -0.55 7.97 7.96 2qenA1 TRP 329 HA 0.01 0.04 0.67 -0.75 4.62 4.59 2qenA1 TRP 329 HB2 -0.02 0.05 0.12 -0.04 3.23 3.34 2qenA1 TRP 329 HB3 -0.00 -0.03 0.04 -0.04 3.23 3.19 2qenA1 TRP 329 HD1 -0.09 -0.01 0.00 -0.04 7.22 7.08 2qenA1 TRP 329 HE1 -0.08 -0.00 -0.02 -0.04 10.20 10.06 2qenA1 TRP 329 HE3 0.02 -0.04 0.06 -0.04 7.59 7.60 2qenA1 TRP 329 HZ2 0.01 0.03 -0.08 -0.04 7.44 7.35 2qenA1 TRP 329 HZ3 0.04 -0.01 0.01 -0.04 7.13 7.13 2qenA1 TRP 329 HH2 0.04 0.00 -0.05 -0.04 7.19 7.14 2qenA1 ILE 330 H 0.16 0.27 -0.09 -0.55 8.25 8.05 2qenA1 ILE 330 HA 0.14 0.21 0.90 -0.75 4.18 4.68 2qenA1 ILE 330 HB 0.16 -0.10 -0.27 -0.04 1.89 1.63 2qenA1 ILE 330 HG12 0.11 -0.03 -0.24 -0.04 1.49 1.29 2qenA1 ILE 330 HG13 0.14 0.23 -0.39 -0.04 1.21 1.15 2qenA1 ILE 330 HG23 0.14 -0.01 -0.34 -0.04 0.93 0.68 2qenA1 ILE 330 HD13 0.12 0.00 -0.30 -0.04 0.88 0.66 2qenA1 VAL 331 H 0.11 0.70 0.27 -0.55 8.24 8.78 2qenA1 VAL 331 HA 0.08 0.12 0.80 -0.75 4.13 4.38 2qenA1 VAL 331 HB 0.06 0.03 0.04 -0.04 2.12 2.20 2qenA1 VAL 331 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.86 2qenA1 VAL 331 HG23 0.04 0.00 -0.07 -0.04 0.95 0.88 2qenA1 GLU 332 H 0.09 0.18 0.09 -0.55 8.60 8.41 2qenA1 GLU 332 HA -0.01 0.35 0.93 -0.75 4.29 4.81 2qenA1 GLU 332 HB2 0.22 -0.00 -0.04 -0.04 2.09 2.22 2qenA1 GLU 332 HB3 0.07 -0.02 0.10 -0.04 1.99 2.11 2qenA1 GLU 332 HG2 -0.09 -0.07 -0.34 -0.04 2.34 1.80 2qenA1 GLU 332 HG3 -0.44 0.04 -0.25 -0.04 2.34 1.65 2qenA1 GLU 333 H -0.05 0.91 0.23 -0.55 8.60 9.14 2qenA1 GLU 333 HA -0.02 0.10 0.78 -0.75 4.29 4.40 2qenA1 GLU 333 HB2 0.00 0.06 -0.06 -0.04 2.09 2.05 2qenA1 GLU 333 HB3 -0.00 0.01 -0.06 -0.04 1.99 1.89 2qenA1 GLU 333 HG2 0.01 -0.01 0.05 -0.04 2.34 2.34 2qenA1 GLU 333 HG3 0.01 0.01 -0.38 -0.04 2.34 1.94 2qenA1 ASP 334 H -0.02 0.16 0.12 -0.55 8.40 8.12 2qenA1 ASP 334 HA -0.02 0.02 0.33 -0.75 4.63 4.21 2qenA1 ASP 334 HB2 -0.02 0.06 -0.24 -0.04 2.71 2.48 2qenA1 ASP 334 HB3 -0.02 0.05 0.22 -0.04 2.70 2.91 2qenA1 ASN 335 H -0.06 0.02 -0.28 -0.55 8.53 7.66 2qenA1 ASN 335 HA -0.11 -0.04 0.18 -0.75 4.76 4.04 2qenA1 ASN 335 HB2 -0.03 -0.05 -0.09 -0.04 2.88 2.66 2qenA1 ASN 335 HB3 -0.03 0.21 0.02 -0.04 2.79 2.95 2qenA1 ASN 335 HD21 0.01 -0.07 0.07 -0.04 7.03 7.00 2qenA1 ASN 335 HD22 -0.00 0.07 0.07 -0.04 7.74 7.83 2qenA1 THR 336 H -0.15 0.29 -0.28 -0.55 8.28 7.59 2qenA1 THR 336 HA -0.15 0.19 0.94 -0.75 4.39 4.61 2qenA1 THR 336 HB -0.04 0.08 0.02 -0.04 4.32 4.34 2qenA1 THR 336 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 2qenA1 TYR 337 H -0.02 0.60 0.28 -0.55 8.29 8.60 2qenA1 TYR 337 HA 0.05 0.22 1.04 -0.75 4.56 5.12 2qenA1 TYR 337 HB2 0.05 -0.01 0.04 -0.04 3.06 3.10 2qenA1 TYR 337 HB3 0.06 -0.00 -0.03 -0.04 2.98 2.96 2qenA1 TYR 337 HD2 0.08 0.03 -0.29 -0.04 7.15 6.93 2qenA1 TYR 337 HE2 0.17 -0.10 -0.16 -0.04 6.85 6.73 2qenA1 LYS 338 H 0.15 0.73 0.35 -0.55 8.42 9.09 2qenA1 LYS 338 HA 0.10 0.14 0.37 -0.75 4.32 4.17 2qenA1 LYS 338 HB2 0.06 0.13 -0.07 -0.04 1.87 1.95 2qenA1 LYS 338 HB3 0.05 0.08 0.09 -0.04 1.79 1.97 2qenA1 LYS 338 HG2 0.06 -0.01 -0.03 -0.04 1.46 1.43 2qenA1 LYS 338 HG3 0.04 -0.00 -0.10 -0.04 1.46 1.35 2qenA1 LYS 338 HD2 0.02 0.00 -0.14 -0.04 1.69 1.54 2qenA1 LYS 338 HD3 0.04 0.07 -0.59 -0.04 1.68 1.15 2qenA1 LYS 338 HE2 0.01 0.00 -0.13 -0.04 2.99 2.83 2qenA1 LYS 338 HE3 0.02 -0.06 -0.13 -0.04 2.99 2.78 2qenA1 ILE 339 H 0.08 0.18 0.01 -0.55 8.25 7.98 2qenA1 ILE 339 HA 0.14 0.15 0.65 -0.75 4.18 4.36 2qenA1 ILE 339 HB 0.08 -0.01 0.04 -0.04 1.89 1.96 2qenA1 ILE 339 HG12 0.07 0.00 -0.02 -0.04 1.49 1.50 2qenA1 ILE 339 HG13 0.07 0.03 -0.00 -0.04 1.21 1.26 2qenA1 ILE 339 HG23 0.16 -0.04 -0.02 -0.04 0.93 0.99 2qenA1 ILE 339 HD13 0.10 0.03 -0.04 -0.04 0.88 0.93 2qenA1 ALA 340 H 0.12 0.66 0.34 -0.55 8.40 8.97 2qenA1 ALA 340 HA 0.05 0.03 0.34 -0.75 4.34 4.01 2qenA1 ALA 340 HB3 0.02 -0.02 -0.09 -0.04 1.41 1.28 2qenA1 ASP 341 H 0.08 0.12 -0.08 -0.55 8.40 7.98 2qenA1 ASP 341 HA 0.07 0.27 0.86 -0.75 4.63 5.08 2qenA1 ASP 341 HB2 0.07 0.08 0.07 -0.04 2.71 2.90 2qenA1 ASP 341 HB3 0.12 -0.05 0.20 -0.04 2.70 2.93 2qenA1 PRO 342 HA 0.03 0.08 0.35 -0.51 4.44 4.39 2qenA1 PRO 342 HB2 0.00 0.15 -0.06 -0.04 2.28 2.33 2qenA1 PRO 342 HB3 0.02 0.07 0.07 -0.04 2.02 2.14 2qenA1 PRO 342 HG2 0.05 -0.01 -0.04 -0.04 2.03 1.99 2qenA1 PRO 342 HG3 0.04 0.10 0.00 -0.04 2.03 2.12 2qenA1 PRO 342 HD2 0.08 0.04 0.26 -0.04 3.68 4.02 2qenA1 PRO 342 HD3 0.05 0.29 0.14 -0.04 3.65 4.09 2qenA1 VAL 343 H 0.01 0.10 -0.21 -0.55 8.24 7.58 2qenA1 VAL 343 HA -0.18 0.18 0.67 -0.75 4.13 4.03 2qenA1 VAL 343 HB -0.54 -0.07 0.06 -0.04 2.12 1.53 2qenA1 VAL 343 HG13 -1.06 0.01 -0.08 -0.04 0.97 -0.20 2qenA1 VAL 343 HG23 -0.27 0.04 0.04 -0.04 0.95 0.71 2qenA1 VAL 344 H 0.05 0.10 -0.14 -0.55 8.24 7.69 2qenA1 VAL 344 HA 0.05 0.03 0.50 -0.75 4.13 3.96 2qenA1 VAL 344 HB 0.16 0.16 0.19 -0.04 2.12 2.59 2qenA1 VAL 344 HG13 0.37 0.01 -0.05 -0.04 0.97 1.26 2qenA1 VAL 344 HG23 0.20 -0.02 0.07 -0.04 0.95 1.16 2qenA1 ALA 345 H 0.05 0.33 -0.18 -0.55 8.40 8.06 2qenA1 ALA 345 HA 0.04 0.01 0.44 -0.75 4.34 4.08 2qenA1 ALA 345 HB3 0.02 0.06 0.10 -0.04 1.41 1.56 2qenA1 THR 346 H -0.04 0.41 -0.14 -0.55 8.28 7.96 2qenA1 THR 346 HA -0.03 0.06 0.44 -0.75 4.39 4.11 2qenA1 THR 346 HB -0.11 0.04 0.21 -0.04 4.32 4.42 2qenA1 THR 346 HG23 -0.07 -0.02 -0.07 -0.04 1.22 1.03 2qenA1 VAL 347 H -0.07 0.55 -0.14 -0.55 8.24 8.03 2qenA1 VAL 347 HA -0.05 -0.01 0.44 -0.75 4.13 3.75 2qenA1 VAL 347 HB -0.02 0.08 0.15 -0.04 2.12 2.28 2qenA1 VAL 347 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 2qenA1 VAL 347 HG23 -0.15 0.02 -0.09 -0.04 0.95 0.69 2qenA1 LEU 348 H 0.01 0.61 -0.07 -0.55 8.37 8.38 2qenA1 LEU 348 HA 0.01 0.02 0.50 -0.75 4.35 4.12 2qenA1 LEU 348 HB2 0.02 0.10 0.08 -0.04 1.64 1.80 2qenA1 LEU 348 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 2qenA1 LEU 348 HG 0.04 0.01 -0.01 -0.04 1.64 1.64 2qenA1 LEU 348 HD13 0.06 -0.01 -0.21 -0.04 0.93 0.72 2qenA1 LEU 348 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.73 2qenA1 ARG 349 H -0.00 0.43 -0.31 -0.55 8.46 8.03 2qenA1 ARG 349 HA 0.01 0.06 0.59 -0.75 4.34 4.24 2qenA1 ARG 349 HB2 -0.01 0.10 0.08 -0.04 1.90 2.03 2qenA1 ARG 349 HB3 -0.00 -0.07 0.09 -0.04 1.80 1.78 2qenA1 ARG 349 HG2 -0.00 -0.05 -0.14 -0.04 1.67 1.43 2qenA1 ARG 349 HG3 -0.00 0.08 -0.06 -0.04 1.67 1.65 2qenA1 ARG 349 HD2 -0.01 -0.08 0.01 -0.04 3.22 3.10 2qenA1 ARG 349 HD3 -0.02 0.16 0.05 -0.04 3.22 3.37 2qenA1 ILE 350 H -0.01 0.18 -0.70 -0.55 8.25 7.18 2qenA1 ILE 350 HA -0.01 0.15 0.13 -0.75 4.18 3.69 2qenA1 ILE 350 HB 0.00 0.23 0.31 -0.04 1.89 2.39 2qenA1 ILE 350 HG12 0.00 -0.05 -0.07 -0.04 1.49 1.33 2qenA1 ILE 350 HG13 0.01 0.08 -0.49 -0.04 1.21 0.77 2qenA1 ILE 350 HG23 -0.00 -0.04 0.03 -0.04 0.93 0.88 2qenA1 ILE 350 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77