============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 7 0.840 2.241 30.865 24.323 -99.200 -91.000 PHE 10 1.000 11.507 35.184 19.041 -99.200 -91.000 TRP 18 1.040 12.674 40.450 14.792 -99.200 -91.000 TRP6 18 1.020 12.551 38.158 15.369 -99.200 -91.000 PHE 21 1.000 14.365 36.496 9.190 -99.200 -91.000 PHE 40 1.000 4.612 38.242 12.560 -99.200 -91.000 TRP 47 1.040 -0.913 33.676 19.920 -99.200 -91.000 TRP6 47 1.020 1.150 33.883 21.062 -99.200 -91.000 PHE 61 1.000 5.680 35.833 25.538 -99.200 -91.000 TYR 64 0.840 8.385 24.750 27.293 -99.200 -91.000 PHE 105 1.000 7.327 27.873 34.885 -99.200 -91.000 PHE 109 1.000 21.240 29.308 34.726 -99.200 -91.000 TYR 116 0.840 -0.293 27.035 25.804 -99.200 -91.000 TYR 117 0.840 -6.532 24.827 30.894 -99.200 -91.000 PHE 123 1.000 -8.490 23.650 12.748 -99.200 -91.000 PHE 127 1.000 0.219 28.986 7.276 -99.200 -91.000 PHE 136 1.000 6.037 27.440 8.253 -99.200 -91.000 HIS 145 0.900 15.248 22.673 17.343 -99.200 -91.000 PHE 146 1.000 13.257 27.798 23.734 -99.200 -91.000 PHE 159 1.000 13.220 24.966 35.747 -99.200 -91.000 TYR 160 0.840 14.509 24.322 30.754 -99.200 -91.000 PHE 166 1.000 11.032 20.265 28.006 -99.200 -91.000 TYR 185 0.840 24.079 18.204 28.635 -99.200 -91.000 PHE 186 1.000 21.252 18.794 20.574 -99.200 -91.000 HIS 188 0.900 12.709 12.511 24.312 -99.200 -91.000 HIS 193 0.900 17.059 14.457 18.400 -99.200 -91.000 HIS 194 0.900 16.743 19.162 18.865 -99.200 -91.000 PHE 201 1.000 26.368 26.487 22.159 -99.200 -91.000 HIS 208 0.900 23.223 29.229 17.831 -99.200 -91.000 HIS 209 0.900 19.395 26.956 16.744 -99.200 -91.000 PHE 210 1.000 12.870 31.675 15.572 -99.200 -91.000 PHE 222 1.000 11.401 27.184 -4.667 -99.200 -91.000 PHE 224 1.000 21.191 28.649 1.538 -99.200 -91.000 HIS 240 0.900 21.563 20.025 12.829 -99.200 -91.000 HIS 244 0.900 19.802 10.933 11.629 -99.200 -91.000 PHE 248 1.000 17.792 28.386 5.415 -99.200 -91.000 TYR 249 0.840 21.575 26.161 12.259 -99.200 -91.000 TYR 260 0.840 12.152 27.841 6.520 -99.200 -91.000 TRP 262 1.040 11.776 17.853 4.006 -99.200 -91.000 TRP6 262 1.020 13.464 16.624 2.892 -99.200 -91.000 TRP 271 1.040 16.468 8.483 21.812 -99.200 -91.000 TRP6 271 1.020 17.033 8.937 19.563 -99.200 -91.000 HIS 276 0.900 25.113 12.077 17.660 -99.200 -91.000 TRP 282 1.040 24.646 15.424 4.361 -99.200 -91.000 TRP6 282 1.020 23.335 17.154 3.410 -99.200 -91.000 HIS 284 0.900 23.532 21.842 9.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lkdA1 SER 2 HA -0.12 -0.01 0.19 -0.75 4.49 3.79 1lkdA1 SER 2 HB2 -0.14 0.14 0.03 -0.04 3.95 3.94 1lkdA1 SER 2 HB3 -0.10 -0.03 0.05 -0.04 3.93 3.80 1lkdA1 ILE 3 H -0.20 0.21 0.10 -0.55 8.25 7.81 1lkdA1 ILE 3 HA -0.12 0.01 0.49 -0.75 4.18 3.79 1lkdA1 ILE 3 HB -0.44 0.11 0.12 -0.04 1.89 1.64 1lkdA1 ILE 3 HG12 -0.05 -0.07 -0.07 -0.04 1.49 1.26 1lkdA1 ILE 3 HG13 -0.15 0.01 0.04 -0.04 1.21 1.07 1lkdA1 ILE 3 HG23 -0.25 -0.03 -0.17 -0.04 0.93 0.44 1lkdA1 ILE 3 HD13 -0.22 0.03 0.01 -0.04 0.88 0.65 1lkdA1 ARG 4 H -0.10 0.76 0.51 -0.55 8.46 9.08 1lkdA1 ARG 4 HA -0.10 0.28 0.90 -0.75 4.34 4.67 1lkdA1 ARG 4 HB2 -0.06 -0.02 -0.00 -0.04 1.90 1.77 1lkdA1 ARG 4 HB3 -0.04 -0.05 0.07 -0.04 1.80 1.74 1lkdA1 ARG 4 HG2 -0.07 0.02 0.09 -0.04 1.67 1.67 1lkdA1 ARG 4 HG3 -0.05 -0.12 -0.02 -0.04 1.67 1.44 1lkdA1 ARG 4 HD2 -0.05 -0.05 0.04 -0.04 3.22 3.12 1lkdA1 ARG 4 HD3 -0.08 0.20 -0.28 -0.04 3.22 3.01 1lkdA1 SER 5 H -0.03 0.23 0.22 -0.55 8.46 8.33 1lkdA1 SER 5 HA 0.03 0.08 0.26 -0.75 4.49 4.10 1lkdA1 SER 5 HB2 0.03 -0.02 -0.07 -0.04 3.95 3.86 1lkdA1 SER 5 HB3 -0.00 0.36 -0.21 -0.04 3.93 4.04 1lkdA1 LEU 6 H 0.12 0.25 0.18 -0.55 8.37 8.37 1lkdA1 LEU 6 HA 0.16 0.10 0.74 -0.75 4.35 4.60 1lkdA1 LEU 6 HB2 0.22 0.06 0.13 -0.04 1.64 2.01 1lkdA1 LEU 6 HB3 0.10 -0.01 0.25 -0.04 1.64 1.93 1lkdA1 LEU 6 HG 0.03 -0.04 -0.28 -0.04 1.64 1.30 1lkdA1 LEU 6 HD13 -0.11 0.04 0.02 -0.04 0.93 0.83 1lkdA1 LEU 6 HD23 0.15 0.01 -0.19 -0.04 0.89 0.82 1lkdA1 GLY 7 H -0.09 0.72 0.50 -0.55 8.43 9.01 1lkdA1 GLY 7 HA2 0.01 0.07 0.79 -0.51 4.01 4.38 1lkdA1 GLY 7 HA3 0.11 -0.02 0.27 -0.51 4.01 3.86 1lkdA1 TYR 8 H -0.33 0.32 0.34 -0.55 8.29 8.08 1lkdA1 TYR 8 HA -0.23 0.25 0.64 -0.75 4.56 4.46 1lkdA1 TYR 8 HB2 -0.90 0.05 -0.01 -0.04 3.06 2.16 1lkdA1 TYR 8 HB3 -0.92 0.16 -0.06 -0.04 2.98 2.12 1lkdA1 TYR 8 HD2 -0.30 0.04 -0.41 -0.04 7.15 6.43 1lkdA1 TYR 8 HE2 -0.42 -0.01 -0.27 -0.04 6.85 6.11 1lkdA1 MET 9 H 0.07 0.71 0.40 -0.55 8.47 9.10 1lkdA1 MET 9 HA -0.16 0.17 0.98 -0.75 4.52 4.76 1lkdA1 MET 9 HB2 -0.19 -0.02 0.06 -0.04 2.15 1.96 1lkdA1 MET 9 HB3 -0.68 0.01 0.05 -0.04 2.03 1.37 1lkdA1 MET 9 HG2 -0.09 0.03 0.02 -0.04 2.63 2.54 1lkdA1 MET 9 HG3 -0.00 -0.05 -0.41 -0.04 2.56 2.05 1lkdA1 MET 9 HE3 0.01 0.01 -0.14 -0.04 2.10 1.95 1lkdA1 GLY 10 H -0.98 0.68 0.38 -0.55 8.43 7.96 1lkdA1 GLY 10 HA2 -0.42 0.22 1.08 -0.51 4.01 4.37 1lkdA1 GLY 10 HA3 -1.69 0.02 0.30 -0.51 4.01 2.13 1lkdA1 PHE 11 H -0.23 0.76 0.39 -0.55 8.34 8.70 1lkdA1 PHE 11 HA -0.37 0.11 1.09 -0.75 4.62 4.70 1lkdA1 PHE 11 HB2 -0.77 0.02 0.11 -0.04 3.15 2.48 1lkdA1 PHE 11 HB3 -0.83 -0.00 -0.11 -0.04 3.06 2.08 1lkdA1 PHE 11 HD2 -0.31 0.06 -0.28 -0.04 7.28 6.72 1lkdA1 PHE 11 HE2 -0.29 0.00 -0.16 -0.04 7.38 6.90 1lkdA1 PHE 11 HZ -0.85 0.01 -0.13 -0.04 7.32 6.30 1lkdA1 ALA 12 H -0.13 0.59 0.22 -0.55 8.40 8.53 1lkdA1 ALA 12 HA -0.12 0.24 0.74 -0.75 4.34 4.45 1lkdA1 ALA 12 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.28 1lkdA1 VAL 13 H -0.18 0.75 0.29 -0.55 8.24 8.54 1lkdA1 VAL 13 HA -0.11 0.15 1.07 -0.75 4.13 4.50 1lkdA1 VAL 13 HB -0.17 -0.07 -0.03 -0.04 2.12 1.81 1lkdA1 VAL 13 HG13 -1.30 0.02 -0.34 -0.04 0.97 -0.69 1lkdA1 VAL 13 HG23 -0.26 0.02 -0.33 -0.04 0.95 0.34 1lkdA1 SER 14 H 0.02 0.17 0.18 -0.55 8.46 8.28 1lkdA1 SER 14 HA 0.00 0.10 0.63 -0.75 4.49 4.47 1lkdA1 SER 14 HB2 0.02 -0.00 0.09 -0.04 3.95 4.01 1lkdA1 SER 14 HB3 0.01 0.10 0.11 -0.04 3.93 4.11 1lkdA1 ASP 15 H 0.10 0.10 -0.14 -0.55 8.40 7.91 1lkdA1 ASP 15 HA 0.06 0.24 0.93 -0.75 4.63 5.11 1lkdA1 ASP 15 HB2 0.07 0.13 -0.03 -0.04 2.71 2.84 1lkdA1 ASP 15 HB3 0.15 -0.01 0.18 -0.04 2.70 2.98 1lkdA1 VAL 16 H 0.05 0.31 -0.10 -0.55 8.24 7.95 1lkdA1 VAL 16 HA 0.10 0.08 0.28 -0.75 4.13 3.84 1lkdA1 VAL 16 HB 0.05 0.01 0.05 -0.04 2.12 2.19 1lkdA1 VAL 16 HG13 0.09 0.02 -0.13 -0.04 0.97 0.90 1lkdA1 VAL 16 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 1lkdA1 ALA 17 H 0.09 0.13 -0.13 -0.55 8.40 7.94 1lkdA1 ALA 17 HA 0.12 0.11 0.42 -0.75 4.34 4.24 1lkdA1 ALA 17 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 1lkdA1 ALA 18 H 0.11 0.10 -0.30 -0.55 8.40 7.76 1lkdA1 ALA 18 HA 0.05 0.10 0.43 -0.75 4.34 4.17 1lkdA1 ALA 18 HB3 0.04 0.05 0.08 -0.04 1.41 1.54 1lkdA1 TRP 19 H 0.35 0.36 -0.20 -0.55 7.97 7.94 1lkdA1 TRP 19 HA 0.00 0.05 0.46 -0.75 4.62 4.38 1lkdA1 TRP 19 HB2 -0.02 0.06 0.10 -0.04 3.23 3.33 1lkdA1 TRP 19 HB3 -0.09 0.03 -0.10 -0.04 3.23 3.02 1lkdA1 TRP 19 HD1 -0.07 0.09 -0.07 -0.04 7.22 7.13 1lkdA1 TRP 19 HE1 -0.13 -0.03 -0.14 -0.04 10.20 9.87 1lkdA1 TRP 19 HE3 -0.23 0.01 -0.10 -0.04 7.59 7.24 1lkdA1 TRP 19 HZ2 -0.26 -0.01 -0.14 -0.04 7.44 7.00 1lkdA1 TRP 19 HZ3 -0.67 0.04 -0.13 -0.04 7.13 6.32 1lkdA1 TRP 19 HH2 -1.00 0.05 -0.15 -0.04 7.19 6.05 1lkdA1 ARG 20 H 0.24 0.43 -0.22 -0.55 8.46 8.36 1lkdA1 ARG 20 HA 0.27 0.03 0.34 -0.75 4.34 4.23 1lkdA1 ARG 20 HB2 0.30 0.02 0.10 -0.04 1.90 2.27 1lkdA1 ARG 20 HB3 0.18 0.11 0.18 -0.04 1.80 2.23 1lkdA1 ARG 20 HG2 0.22 0.01 -0.21 -0.04 1.67 1.65 1lkdA1 ARG 20 HG3 0.40 -0.01 0.01 -0.04 1.67 2.03 1lkdA1 ARG 20 HD2 0.11 0.00 -0.01 -0.04 3.22 3.28 1lkdA1 ARG 20 HD3 0.10 0.01 -0.02 -0.04 3.22 3.27 1lkdA1 SER 21 H 0.12 0.49 -0.14 -0.55 8.46 8.37 1lkdA1 SER 21 HA 0.08 0.02 0.44 -0.75 4.49 4.27 1lkdA1 SER 21 HB2 0.06 0.01 0.11 -0.04 3.95 4.09 1lkdA1 SER 21 HB3 0.06 0.08 0.14 -0.04 3.93 4.18 1lkdA1 PHE 22 H 0.12 0.54 -0.15 -0.55 8.34 8.30 1lkdA1 PHE 22 HA -0.11 0.03 0.39 -0.75 4.62 4.17 1lkdA1 PHE 22 HB2 -0.25 0.07 0.12 -0.04 3.15 3.05 1lkdA1 PHE 22 HB3 -0.36 -0.00 0.17 -0.04 3.06 2.84 1lkdA1 PHE 22 HD2 -0.35 -0.00 -0.08 -0.04 7.28 6.81 1lkdA1 PHE 22 HE2 -0.22 -0.00 -0.13 -0.04 7.38 6.98 1lkdA1 PHE 22 HZ -0.19 -0.02 -0.28 -0.04 7.32 6.79 1lkdA1 LEU 23 H -0.00 0.67 -0.10 -0.55 8.37 8.38 1lkdA1 LEU 23 HA -0.19 0.00 0.33 -0.75 4.35 3.73 1lkdA1 LEU 23 HB2 -0.43 0.11 0.05 -0.04 1.64 1.33 1lkdA1 LEU 23 HB3 -0.22 -0.06 -0.08 -0.04 1.64 1.24 1lkdA1 LEU 23 HG 0.04 0.11 0.02 -0.04 1.64 1.77 1lkdA1 LEU 23 HD13 -0.56 -0.02 -0.16 -0.04 0.93 0.14 1lkdA1 LEU 23 HD23 0.15 -0.02 -0.10 -0.04 0.89 0.88 1lkdA1 THR 24 H 0.04 0.46 -0.23 -0.55 8.28 8.00 1lkdA1 THR 24 HA 0.11 0.16 0.62 -0.75 4.39 4.54 1lkdA1 THR 24 HB 0.10 0.02 0.05 -0.04 4.32 4.45 1lkdA1 THR 24 HG23 0.31 0.01 -0.05 -0.04 1.22 1.45 1lkdA1 GLN 25 H 0.01 0.42 0.13 -0.55 8.47 8.48 1lkdA1 GLN 25 HA -0.00 0.18 0.42 -0.75 4.36 4.19 1lkdA1 GLN 25 HB2 -0.01 0.12 0.11 -0.04 2.15 2.33 1lkdA1 GLN 25 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 1lkdA1 GLN 25 HG2 0.01 0.03 0.06 -0.04 2.40 2.45 1lkdA1 GLN 25 HG3 0.03 -0.06 0.12 -0.04 2.39 2.44 1lkdA1 GLN 25 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 1lkdA1 GLN 25 HE22 0.00 0.03 0.00 -0.04 7.69 7.68 1lkdA1 LYS 26 H -0.17 0.30 -0.12 -0.55 8.42 7.88 1lkdA1 LYS 26 HA -0.14 0.12 0.68 -0.75 4.32 4.23 1lkdA1 LYS 26 HB2 -0.76 0.26 0.17 -0.04 1.87 1.50 1lkdA1 LYS 26 HB3 -0.40 -0.06 -0.08 -0.04 1.79 1.21 1lkdA1 LYS 26 HG2 -0.09 -0.03 -0.05 -0.04 1.46 1.25 1lkdA1 LYS 26 HG3 -0.00 -0.04 -0.03 -0.04 1.46 1.35 1lkdA1 LYS 26 HD2 -0.09 -0.06 -0.41 -0.04 1.69 1.09 1lkdA1 LYS 26 HD3 -0.07 0.01 -0.24 -0.04 1.68 1.34 1lkdA1 LYS 26 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1lkdA1 LYS 26 HE3 -0.02 0.20 0.00 -0.04 2.99 3.13 1lkdA1 LEU 27 H -0.32 0.39 -0.03 -0.55 8.37 7.87 1lkdA1 LEU 27 HA -0.25 0.12 0.62 -0.75 4.35 4.08 1lkdA1 LEU 27 HB2 -0.03 0.13 0.10 -0.04 1.64 1.79 1lkdA1 LEU 27 HB3 0.25 -0.06 0.02 -0.04 1.64 1.81 1lkdA1 LEU 27 HG -0.89 0.08 -0.13 -0.04 1.64 0.66 1lkdA1 LEU 27 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.77 1lkdA1 LEU 27 HD23 -0.43 -0.00 -0.25 -0.04 0.89 0.17 1lkdA1 GLY 28 H 0.04 0.25 -0.30 -0.55 8.43 7.88 1lkdA1 GLY 28 HA2 0.14 0.06 0.25 -0.51 4.01 3.95 1lkdA1 GLY 28 HA3 0.28 0.07 0.47 -0.51 4.01 4.32 1lkdA1 LEU 29 H 0.18 0.54 0.06 -0.55 8.37 8.60 1lkdA1 LEU 29 HA 0.25 0.14 0.60 -0.75 4.35 4.59 1lkdA1 LEU 29 HB2 0.16 -0.04 -0.18 -0.04 1.64 1.54 1lkdA1 LEU 29 HB3 0.27 -0.02 -0.03 -0.04 1.64 1.82 1lkdA1 LEU 29 HG -0.17 0.03 -0.09 -0.04 1.64 1.37 1lkdA1 LEU 29 HD13 0.16 -0.01 -0.14 -0.04 0.93 0.89 1lkdA1 LEU 29 HD23 0.10 -0.03 -0.17 -0.04 0.89 0.74 1lkdA1 MET 30 H 0.35 0.57 0.29 -0.55 8.47 9.14 1lkdA1 MET 30 HA 0.09 0.16 0.88 -0.75 4.52 4.90 1lkdA1 MET 30 HB2 -0.17 0.14 -0.08 -0.04 2.15 2.00 1lkdA1 MET 30 HB3 0.31 -0.13 0.08 -0.04 2.03 2.24 1lkdA1 MET 30 HG2 0.04 0.14 -0.39 -0.04 2.63 2.39 1lkdA1 MET 30 HG3 -0.05 0.10 0.06 -0.04 2.56 2.63 1lkdA1 MET 30 HE3 -0.01 0.06 -0.06 -0.04 2.10 2.05 1lkdA1 GLU 31 H 0.08 0.17 0.18 -0.55 8.60 8.47 1lkdA1 GLU 31 HA -0.26 0.11 0.60 -0.75 4.29 3.98 1lkdA1 GLU 31 HB2 -0.01 0.02 0.19 -0.04 2.09 2.25 1lkdA1 GLU 31 HB3 -0.10 -0.08 0.07 -0.04 1.99 1.84 1lkdA1 GLU 31 HG2 0.12 0.01 0.05 -0.04 2.34 2.47 1lkdA1 GLU 31 HG3 0.15 0.03 0.08 -0.04 2.34 2.56 1lkdA1 ALA 32 H -0.29 0.68 0.32 -0.55 8.40 8.57 1lkdA1 ALA 32 HA -0.04 0.19 0.92 -0.75 4.34 4.67 1lkdA1 ALA 32 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 1lkdA1 GLY 33 H -0.14 0.03 -0.05 -0.55 8.43 7.73 1lkdA1 GLY 33 HA2 -0.09 -0.01 0.35 -0.51 4.01 3.75 1lkdA1 GLY 33 HA3 -0.08 0.20 0.64 -0.51 4.01 4.26 1lkdA1 THR 34 H -0.08 0.23 0.19 -0.55 8.28 8.06 1lkdA1 THR 34 HA -0.13 0.28 1.03 -0.75 4.39 4.81 1lkdA1 THR 34 HB -0.06 -0.02 0.11 -0.04 4.32 4.30 1lkdA1 THR 34 HG23 -0.07 -0.00 -0.19 -0.04 1.22 0.92 1lkdA1 THR 35 H -0.15 0.57 0.21 -0.55 8.28 8.35 1lkdA1 THR 35 HA -0.10 0.22 0.85 -0.75 4.39 4.61 1lkdA1 THR 35 HB -0.13 -0.08 0.19 -0.04 4.32 4.26 1lkdA1 THR 35 HG23 -0.13 0.04 -0.23 -0.04 1.22 0.87 1lkdA1 ASP 36 H -0.12 0.23 0.15 -0.55 8.40 8.11 1lkdA1 ASP 36 HA -0.09 0.09 0.46 -0.75 4.63 4.34 1lkdA1 ASP 36 HB2 -0.09 0.02 0.13 -0.04 2.71 2.73 1lkdA1 ASP 36 HB3 -0.08 0.01 0.12 -0.04 2.70 2.70 1lkdA1 ASN 37 H -0.21 -0.02 -0.70 -0.55 8.53 7.05 1lkdA1 ASN 37 HA -0.22 0.12 0.55 -0.75 4.76 4.45 1lkdA1 ASN 37 HB2 -0.39 0.13 -0.01 -0.04 2.88 2.57 1lkdA1 ASN 37 HB3 -0.53 0.02 -0.12 -0.04 2.79 2.12 1lkdA1 ASN 37 HD21 -2.34 -0.07 -0.17 -0.04 7.03 4.41 1lkdA1 ASN 37 HD22 -1.63 0.01 -0.18 -0.04 7.74 5.90 1lkdA1 GLY 38 H -0.15 0.45 -0.26 -0.55 8.43 7.92 1lkdA1 GLY 38 HA2 -0.08 -0.02 0.31 -0.51 4.01 3.70 1lkdA1 GLY 38 HA3 -0.10 0.16 0.60 -0.51 4.01 4.16 1lkdA1 ASP 39 H -0.02 0.57 0.35 -0.55 8.40 8.76 1lkdA1 ASP 39 HA -0.13 0.09 0.74 -0.75 4.63 4.57 1lkdA1 ASP 39 HB2 0.19 -0.01 0.24 -0.04 2.71 3.10 1lkdA1 ASP 39 HB3 -0.06 0.05 0.02 -0.04 2.70 2.67 1lkdA1 LEU 40 H -0.28 0.70 0.36 -0.55 8.37 8.60 1lkdA1 LEU 40 HA -0.01 0.20 0.97 -0.75 4.35 4.76 1lkdA1 LEU 40 HB2 -0.14 0.08 -0.08 -0.04 1.64 1.46 1lkdA1 LEU 40 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 1lkdA1 LEU 40 HG -0.26 0.03 -0.16 -0.04 1.64 1.21 1lkdA1 LEU 40 HD13 -0.27 0.01 -0.15 -0.04 0.93 0.48 1lkdA1 LEU 40 HD23 -0.68 -0.02 -0.33 -0.04 0.89 -0.18 1lkdA1 PHE 41 H 0.34 0.49 0.41 -0.55 8.34 9.03 1lkdA1 PHE 41 HA 0.12 0.32 1.02 -0.75 4.62 5.32 1lkdA1 PHE 41 HB2 0.16 -0.05 0.06 -0.04 3.15 3.27 1lkdA1 PHE 41 HB3 0.12 0.00 -0.06 -0.04 3.06 3.09 1lkdA1 PHE 41 HD2 0.12 0.10 -0.31 -0.04 7.28 7.15 1lkdA1 PHE 41 HE2 0.09 -0.01 -0.12 -0.04 7.38 7.30 1lkdA1 PHE 41 HZ 0.11 -0.09 -0.08 -0.04 7.32 7.22 1lkdA1 ARG 42 H 0.24 0.68 0.33 -0.55 8.46 9.15 1lkdA1 ARG 42 HA 0.10 0.04 0.99 -0.75 4.34 4.72 1lkdA1 ARG 42 HB2 0.27 0.02 0.03 -0.04 1.90 2.17 1lkdA1 ARG 42 HB3 0.14 -0.01 0.05 -0.04 1.80 1.94 1lkdA1 ARG 42 HG2 0.11 0.08 -0.43 -0.04 1.67 1.39 1lkdA1 ARG 42 HG3 0.14 -0.09 -0.31 -0.04 1.67 1.37 1lkdA1 ARG 42 HD2 0.08 0.07 -0.05 -0.04 3.22 3.29 1lkdA1 ARG 42 HD3 0.11 -0.05 -0.10 -0.04 3.22 3.14 1lkdA1 ILE 43 H -0.16 -0.04 0.20 -0.55 8.25 7.70 1lkdA1 ILE 43 HA -0.55 0.21 0.75 -0.75 4.18 3.84 1lkdA1 ILE 43 HB -1.02 -0.00 0.10 -0.04 1.89 0.92 1lkdA1 ILE 43 HG12 -0.20 -0.06 -0.03 -0.04 1.49 1.15 1lkdA1 ILE 43 HG13 -0.25 -0.03 -0.27 -0.04 1.21 0.62 1lkdA1 ILE 43 HG23 -0.59 0.01 -0.21 -0.04 0.93 0.10 1lkdA1 ILE 43 HD13 -0.13 0.01 -0.04 -0.04 0.88 0.68 1lkdA1 ASP 44 H -0.27 -0.00 0.16 -0.55 8.40 7.74 1lkdA1 ASP 44 HA -0.48 0.20 0.53 -0.75 4.63 4.12 1lkdA1 ASP 44 HB2 -0.12 -0.11 0.26 -0.04 2.71 2.69 1lkdA1 ASP 44 HB3 -0.18 0.19 -0.11 -0.04 2.70 2.56 1lkdA1 SER 45 H -0.15 0.11 0.16 -0.55 8.46 8.02 1lkdA1 SER 45 HA -0.21 0.22 0.39 -0.75 4.49 4.13 1lkdA1 SER 45 HB2 -1.55 -0.07 0.06 -0.04 3.95 2.34 1lkdA1 SER 45 HB3 -0.43 0.04 0.12 -0.04 3.93 3.61 1lkdA1 ARG 46 H -0.15 -0.06 -0.27 -0.55 8.46 7.42 1lkdA1 ARG 46 HA -0.12 0.12 0.55 -0.75 4.34 4.14 1lkdA1 ARG 46 HB2 -0.13 -0.06 -0.03 -0.04 1.90 1.64 1lkdA1 ARG 46 HB3 -0.15 0.14 0.07 -0.04 1.80 1.82 1lkdA1 ARG 46 HG2 -0.10 -0.18 0.02 -0.04 1.67 1.37 1lkdA1 ARG 46 HG3 -0.08 0.08 0.01 -0.04 1.67 1.64 1lkdA1 ARG 46 HD2 -0.07 0.08 -0.12 -0.04 3.22 3.07 1lkdA1 ARG 46 HD3 -0.03 -0.06 -0.09 -0.04 3.22 3.00 1lkdA1 ALA 47 H -0.02 0.64 0.27 -0.55 8.40 8.75 1lkdA1 ALA 47 HA 0.06 0.06 0.29 -0.75 4.34 3.99 1lkdA1 ALA 47 HB3 0.16 -0.01 0.01 -0.04 1.41 1.53 1lkdA1 TRP 48 H -0.08 0.18 -0.32 -0.55 7.97 7.20 1lkdA1 TRP 48 HA 0.00 0.11 0.24 -0.75 4.62 4.23 1lkdA1 TRP 48 HB2 -0.02 -0.07 0.04 -0.04 3.23 3.14 1lkdA1 TRP 48 HB3 -0.05 0.20 -0.17 -0.04 3.23 3.17 1lkdA1 TRP 48 HD1 -0.09 -0.08 -0.25 -0.04 7.22 6.76 1lkdA1 TRP 48 HE1 -0.23 0.54 -0.05 -0.04 10.20 10.42 1lkdA1 TRP 48 HE3 -0.01 -0.05 -0.60 -0.04 7.59 6.88 1lkdA1 TRP 48 HZ2 -0.89 -0.03 -0.10 -0.04 7.44 6.38 1lkdA1 TRP 48 HZ3 -0.07 0.05 -0.29 -0.04 7.13 6.78 1lkdA1 TRP 48 HH2 -0.52 -0.07 -0.27 -0.04 7.19 6.29 1lkdA1 ARG 49 H 0.20 0.52 0.40 -0.55 8.46 9.03 1lkdA1 ARG 49 HA -0.37 0.25 0.96 -0.75 4.34 4.43 1lkdA1 ARG 49 HB2 -0.01 0.00 0.08 -0.04 1.90 1.93 1lkdA1 ARG 49 HB3 -0.05 0.00 0.05 -0.04 1.80 1.76 1lkdA1 ARG 49 HG2 -0.12 -0.07 -0.28 -0.04 1.67 1.16 1lkdA1 ARG 49 HG3 -0.11 -0.10 -0.03 -0.04 1.67 1.39 1lkdA1 ARG 49 HD2 -0.09 0.04 0.11 -0.04 3.22 3.23 1lkdA1 ARG 49 HD3 -0.20 0.21 0.19 -0.04 3.22 3.37 1lkdA1 ILE 50 H 0.33 0.31 0.35 -0.55 8.25 8.69 1lkdA1 ILE 50 HA 0.26 0.35 1.11 -0.75 4.18 5.14 1lkdA1 ILE 50 HB 0.28 -0.05 0.04 -0.04 1.89 2.12 1lkdA1 ILE 50 HG12 0.11 0.05 -0.06 -0.04 1.49 1.55 1lkdA1 ILE 50 HG13 0.12 -0.08 -0.39 -0.04 1.21 0.81 1lkdA1 ILE 50 HG23 0.27 -0.01 -0.24 -0.04 0.93 0.91 1lkdA1 ILE 50 HD13 0.13 -0.00 -0.14 -0.04 0.88 0.82 1lkdA1 ALA 51 H 0.24 0.56 0.43 -0.55 8.40 9.09 1lkdA1 ALA 51 HA 0.16 0.36 1.03 -0.75 4.34 5.14 1lkdA1 ALA 51 HB3 -0.23 0.03 -0.01 -0.04 1.41 1.16 1lkdA1 VAL 52 H 0.12 0.70 0.28 -0.55 8.24 8.79 1lkdA1 VAL 52 HA -0.12 0.19 1.06 -0.75 4.13 4.50 1lkdA1 VAL 52 HB 0.25 -0.02 0.13 -0.04 2.12 2.44 1lkdA1 VAL 52 HG13 -0.19 -0.03 -0.14 -0.04 0.97 0.57 1lkdA1 VAL 52 HG23 0.00 0.00 -0.26 -0.04 0.95 0.66 1lkdA1 GLN 53 H -0.13 0.76 0.39 -0.55 8.47 8.95 1lkdA1 GLN 53 HA -0.05 0.09 0.98 -0.75 4.36 4.63 1lkdA1 GLN 53 HB2 -0.04 0.03 0.06 -0.04 2.15 2.16 1lkdA1 GLN 53 HB3 -0.05 0.08 -0.09 -0.04 2.02 1.92 1lkdA1 GLN 53 HG2 -0.08 0.23 0.02 -0.04 2.40 2.52 1lkdA1 GLN 53 HG3 -0.06 -0.10 -0.13 -0.04 2.39 2.06 1lkdA1 GLN 53 HE21 0.06 0.02 -0.11 -0.04 6.97 6.90 1lkdA1 GLN 53 HE22 -0.01 -0.06 -0.13 -0.04 7.69 7.45 1lkdA1 GLN 54 H -0.04 0.13 0.18 -0.55 8.47 8.20 1lkdA1 GLN 54 HA -0.04 0.17 0.62 -0.75 4.36 4.35 1lkdA1 GLN 54 HB2 -0.02 -0.04 0.14 -0.04 2.15 2.20 1lkdA1 GLN 54 HB3 -0.02 0.00 0.17 -0.04 2.02 2.13 1lkdA1 GLN 54 HG2 -0.01 -0.01 -0.00 -0.04 2.40 2.34 1lkdA1 GLN 54 HG3 -0.02 0.02 -0.20 -0.04 2.39 2.15 1lkdA1 GLN 54 HE21 0.01 0.26 0.12 -0.04 6.97 7.32 1lkdA1 GLN 54 HE22 -0.01 -0.05 0.03 -0.04 7.69 7.63 1lkdA1 GLY 55 H -0.04 0.86 0.22 -0.55 8.43 8.92 1lkdA1 GLY 55 HA2 -0.02 0.07 0.45 -0.51 4.01 4.00 1lkdA1 GLY 55 HA3 -0.04 0.01 0.19 -0.51 4.01 3.66 1lkdA1 GLU 56 H -0.01 0.19 0.08 -0.55 8.60 8.31 1lkdA1 GLU 56 HA -0.00 0.11 0.48 -0.75 4.29 4.13 1lkdA1 GLU 56 HB2 -0.00 0.01 0.06 -0.04 2.09 2.12 1lkdA1 GLU 56 HB3 0.00 0.07 0.08 -0.04 1.99 2.10 1lkdA1 GLU 56 HG2 -0.01 -0.06 0.00 -0.04 2.34 2.24 1lkdA1 GLU 56 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 1lkdA1 VAL 57 H -0.02 -0.00 -0.26 -0.55 8.24 7.42 1lkdA1 VAL 57 HA 0.00 0.13 0.38 -0.75 4.13 3.89 1lkdA1 VAL 57 HB -0.00 0.06 -0.02 -0.04 2.12 2.12 1lkdA1 VAL 57 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 1lkdA1 VAL 57 HG23 -0.03 -0.04 -0.08 -0.04 0.95 0.76 1lkdA1 ASP 58 H -0.02 0.13 -0.26 -0.55 8.40 7.70 1lkdA1 ASP 58 HA -0.01 -0.10 0.50 -0.75 4.63 4.27 1lkdA1 ASP 58 HB2 0.03 0.21 -0.20 -0.04 2.71 2.71 1lkdA1 ASP 58 HB3 0.08 0.08 0.38 -0.04 2.70 3.19 1lkdA1 ASP 59 H -0.01 0.35 0.09 -0.55 8.40 8.28 1lkdA1 ASP 59 HA 0.13 0.08 0.57 -0.75 4.63 4.65 1lkdA1 ASP 59 HB2 0.03 0.33 -0.43 -0.04 2.71 2.60 1lkdA1 ASP 59 HB3 0.00 0.04 -0.16 -0.04 2.70 2.54 1lkdA1 LEU 60 H 0.02 0.08 0.15 -0.55 8.37 8.07 1lkdA1 LEU 60 HA -0.58 0.09 0.60 -0.75 4.35 3.70 1lkdA1 LEU 60 HB2 -0.25 -0.02 0.07 -0.04 1.64 1.40 1lkdA1 LEU 60 HB3 -0.22 -0.03 0.10 -0.04 1.64 1.45 1lkdA1 LEU 60 HG -0.44 0.01 -0.25 -0.04 1.64 0.92 1lkdA1 LEU 60 HD13 -0.93 0.05 0.03 -0.04 0.93 0.04 1lkdA1 LEU 60 HD23 -0.72 -0.01 -0.14 -0.04 0.89 -0.02 1lkdA1 ALA 61 H -0.50 0.70 0.51 -0.55 8.40 8.55 1lkdA1 ALA 61 HA -0.08 0.14 0.73 -0.75 4.34 4.38 1lkdA1 ALA 61 HB3 -0.11 -0.04 -0.12 -0.04 1.41 1.10 1lkdA1 PHE 62 H -0.58 0.32 0.29 -0.55 8.34 7.82 1lkdA1 PHE 62 HA -0.11 0.35 0.49 -0.75 4.62 4.60 1lkdA1 PHE 62 HB2 -0.02 0.02 -0.04 -0.04 3.15 3.06 1lkdA1 PHE 62 HB3 -0.06 0.18 -0.11 -0.04 3.06 3.04 1lkdA1 PHE 62 HD2 0.06 0.03 -0.46 -0.04 7.28 6.88 1lkdA1 PHE 62 HE2 0.09 0.02 -0.25 -0.04 7.38 7.20 1lkdA1 PHE 62 HZ -0.12 0.08 -0.17 -0.04 7.32 7.08 1lkdA1 ALA 63 H 0.12 0.49 0.29 -0.55 8.40 8.75 1lkdA1 ALA 63 HA -0.03 0.18 0.98 -0.75 4.34 4.73 1lkdA1 ALA 63 HB3 -0.07 0.00 0.03 -0.04 1.41 1.33 1lkdA1 GLY 64 H -0.28 0.66 0.31 -0.55 8.43 8.58 1lkdA1 GLY 64 HA2 -0.13 0.30 1.15 -0.51 4.01 4.82 1lkdA1 GLY 64 HA3 -0.98 -0.02 0.27 -0.51 4.01 2.76 1lkdA1 TYR 65 H 0.07 0.88 0.50 -0.55 8.29 9.19 1lkdA1 TYR 65 HA -0.02 0.10 1.11 -0.75 4.56 5.00 1lkdA1 TYR 65 HB2 0.10 0.02 0.21 -0.04 3.06 3.35 1lkdA1 TYR 65 HB3 0.01 0.04 0.06 -0.04 2.98 3.05 1lkdA1 TYR 65 HD2 0.18 0.06 -0.09 -0.04 7.15 7.26 1lkdA1 TYR 65 HE2 0.27 -0.00 -0.09 -0.04 6.85 6.99 1lkdA1 GLU 66 H -0.04 0.63 0.36 -0.55 8.60 9.01 1lkdA1 GLU 66 HA -0.92 0.21 0.92 -0.75 4.29 3.75 1lkdA1 GLU 66 HB2 -0.32 -0.04 -0.02 -0.04 2.09 1.67 1lkdA1 GLU 66 HB3 -0.13 -0.02 0.08 -0.04 1.99 1.88 1lkdA1 GLU 66 HG2 -0.14 0.05 -0.22 -0.04 2.34 1.99 1lkdA1 GLU 66 HG3 -0.35 -0.02 0.04 -0.04 2.34 1.97 1lkdA1 VAL 67 H -0.26 0.66 0.44 -0.55 8.24 8.53 1lkdA1 VAL 67 HA -0.09 0.29 0.98 -0.75 4.13 4.55 1lkdA1 VAL 67 HB -0.07 -0.13 0.02 -0.04 2.12 1.90 1lkdA1 VAL 67 HG13 -0.06 0.07 -0.31 -0.04 0.97 0.63 1lkdA1 VAL 67 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.72 1lkdA1 ALA 68 H -0.06 0.29 0.19 -0.55 8.40 8.28 1lkdA1 ALA 68 HA -0.01 0.12 0.51 -0.75 4.34 4.20 1lkdA1 ALA 68 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1lkdA1 ASP 69 H -0.07 0.15 0.00 -0.55 8.40 7.93 1lkdA1 ASP 69 HA 0.01 0.18 0.52 -0.75 4.63 4.59 1lkdA1 ASP 69 HB2 -0.11 -0.16 0.20 -0.04 2.71 2.60 1lkdA1 ASP 69 HB3 -0.02 0.26 -0.00 -0.04 2.70 2.90 1lkdA1 ALA 70 H -0.43 0.25 0.14 -0.55 8.40 7.81 1lkdA1 ALA 70 HA -1.26 0.11 0.36 -0.75 4.34 2.79 1lkdA1 ALA 70 HB3 -0.31 0.05 0.07 -0.04 1.41 1.18 1lkdA1 ALA 71 H -0.18 0.11 -0.12 -0.55 8.40 7.66 1lkdA1 ALA 71 HA -0.10 0.11 0.40 -0.75 4.34 4.00 1lkdA1 ALA 71 HB3 -0.08 0.03 0.03 -0.04 1.41 1.36 1lkdA1 GLY 72 H -0.14 0.00 -0.37 -0.55 8.43 7.37 1lkdA1 GLY 72 HA2 -0.08 0.17 0.40 -0.51 4.01 3.99 1lkdA1 GLY 72 HA3 -0.09 -0.01 0.28 -0.51 4.01 3.68 1lkdA1 LEU 73 H -0.17 0.33 -0.25 -0.55 8.37 7.74 1lkdA1 LEU 73 HA -0.01 0.07 0.33 -0.75 4.35 3.98 1lkdA1 LEU 73 HB2 0.04 -0.01 -0.09 -0.04 1.64 1.54 1lkdA1 LEU 73 HB3 -0.11 0.12 0.07 -0.04 1.64 1.68 1lkdA1 LEU 73 HG 0.07 -0.00 -0.30 -0.04 1.64 1.36 1lkdA1 LEU 73 HD13 0.14 -0.02 -0.16 -0.04 0.93 0.86 1lkdA1 LEU 73 HD23 0.31 -0.01 -0.27 -0.04 0.89 0.89 1lkdA1 ALA 74 H -0.09 0.50 -0.14 -0.55 8.40 8.12 1lkdA1 ALA 74 HA -0.03 0.01 0.37 -0.75 4.34 3.93 1lkdA1 ALA 74 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 1lkdA1 GLN 75 H -0.07 0.49 -0.22 -0.55 8.47 8.13 1lkdA1 GLN 75 HA -0.06 0.01 0.44 -0.75 4.36 4.01 1lkdA1 GLN 75 HB2 -0.07 0.14 0.15 -0.04 2.15 2.33 1lkdA1 GLN 75 HB3 -0.06 0.01 0.02 -0.04 2.02 1.94 1lkdA1 GLN 75 HG2 -0.05 -0.06 0.03 -0.04 2.40 2.28 1lkdA1 GLN 75 HG3 -0.06 0.20 0.09 -0.04 2.39 2.58 1lkdA1 GLN 75 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 1lkdA1 GLN 75 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.57 1lkdA1 MET 76 H -0.06 0.48 -0.17 -0.55 8.47 8.17 1lkdA1 MET 76 HA -0.10 0.10 0.43 -0.75 4.52 4.19 1lkdA1 MET 76 HB2 -0.04 0.06 0.11 -0.04 2.15 2.23 1lkdA1 MET 76 HB3 -0.08 -0.04 -0.04 -0.04 2.03 1.83 1lkdA1 MET 76 HG2 -0.07 0.21 0.03 -0.04 2.63 2.76 1lkdA1 MET 76 HG3 -0.06 -0.08 -0.08 -0.04 2.56 2.31 1lkdA1 MET 76 HE3 -0.13 0.02 0.02 -0.04 2.10 1.98 1lkdA1 ALA 77 H -0.05 0.53 -0.20 -0.55 8.40 8.14 1lkdA1 ALA 77 HA -0.09 0.01 0.37 -0.75 4.34 3.86 1lkdA1 ALA 77 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1lkdA1 ASP 78 H -0.06 0.47 -0.26 -0.55 8.40 8.00 1lkdA1 ASP 78 HA -0.05 -0.00 0.44 -0.75 4.63 4.27 1lkdA1 ASP 78 HB2 -0.04 0.01 0.13 -0.04 2.71 2.77 1lkdA1 ASP 78 HB3 -0.05 0.17 0.18 -0.04 2.70 2.96 1lkdA1 LYS 79 H -0.08 0.54 -0.08 -0.55 8.42 8.25 1lkdA1 LYS 79 HA -0.08 -0.00 0.41 -0.75 4.32 3.89 1lkdA1 LYS 79 HB2 -0.09 0.03 0.15 -0.04 1.87 1.92 1lkdA1 LYS 79 HB3 -0.13 0.08 0.15 -0.04 1.79 1.85 1lkdA1 LYS 79 HG2 -0.13 -0.00 -0.01 -0.04 1.46 1.27 1lkdA1 LYS 79 HG3 -0.09 -0.09 0.09 -0.04 1.46 1.32 1lkdA1 LYS 79 HD2 -0.10 -0.11 0.01 -0.04 1.69 1.44 1lkdA1 LYS 79 HD3 -0.14 0.15 0.05 -0.04 1.68 1.70 1lkdA1 LYS 79 HE2 -0.12 0.17 0.15 -0.04 2.99 3.15 1lkdA1 LYS 79 HE3 -0.09 -0.13 0.05 -0.04 2.99 2.78 1lkdA1 LEU 80 H -0.15 0.58 -0.21 -0.55 8.37 8.04 1lkdA1 LEU 80 HA -0.17 0.03 0.39 -0.75 4.35 3.85 1lkdA1 LEU 80 HB2 -0.22 0.10 0.11 -0.04 1.64 1.59 1lkdA1 LEU 80 HB3 -0.25 -0.06 -0.14 -0.04 1.64 1.15 1lkdA1 LEU 80 HG -0.35 0.11 -0.05 -0.04 1.64 1.31 1lkdA1 LEU 80 HD13 -0.90 -0.03 -0.20 -0.04 0.93 -0.24 1lkdA1 LEU 80 HD23 -0.43 -0.02 -0.12 -0.04 0.89 0.27 1lkdA1 LYS 81 H -0.08 0.54 -0.11 -0.55 8.42 8.21 1lkdA1 LYS 81 HA -0.04 0.16 0.53 -0.75 4.32 4.21 1lkdA1 LYS 81 HB2 -0.04 0.08 0.18 -0.04 1.87 2.04 1lkdA1 LYS 81 HB3 -0.03 -0.07 0.06 -0.04 1.79 1.71 1lkdA1 LYS 81 HG2 -0.03 0.02 0.11 -0.04 1.46 1.52 1lkdA1 LYS 81 HG3 -0.05 0.14 0.11 -0.04 1.46 1.62 1lkdA1 LYS 81 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1lkdA1 LYS 81 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1lkdA1 LYS 81 HE2 -0.03 0.02 -0.17 -0.04 2.99 2.77 1lkdA1 LYS 81 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1lkdA1 GLN 82 H -0.06 0.61 -0.18 -0.55 8.47 8.30 1lkdA1 GLN 82 HA -0.03 -0.02 0.43 -0.75 4.36 3.99 1lkdA1 GLN 82 HB2 -0.06 0.18 0.15 -0.04 2.15 2.39 1lkdA1 GLN 82 HB3 -0.04 -0.08 0.05 -0.04 2.02 1.91 1lkdA1 GLN 82 HG2 -0.05 0.35 0.09 -0.04 2.40 2.75 1lkdA1 GLN 82 HG3 -0.04 -0.08 -0.03 -0.04 2.39 2.20 1lkdA1 GLN 82 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.84 1lkdA1 GLN 82 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 1lkdA1 ALA 83 H -0.06 0.32 -0.47 -0.55 8.40 7.65 1lkdA1 ALA 83 HA -0.03 0.06 0.57 -0.75 4.34 4.18 1lkdA1 ALA 83 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 1lkdA1 GLY 84 H -0.03 0.43 -0.57 -0.55 8.43 7.72 1lkdA1 GLY 84 HA2 -0.01 0.03 0.28 -0.51 4.01 3.79 1lkdA1 GLY 84 HA3 -0.01 0.03 0.51 -0.51 4.01 4.03 1lkdA1 ILE 85 H -0.02 0.51 -0.05 -0.55 8.25 8.15 1lkdA1 ILE 85 HA 0.02 0.08 0.61 -0.75 4.18 4.12 1lkdA1 ILE 85 HB -0.06 -0.03 -0.12 -0.04 1.89 1.64 1lkdA1 ILE 85 HG12 0.03 0.09 -0.13 -0.04 1.49 1.44 1lkdA1 ILE 85 HG13 0.18 -0.06 -0.05 -0.04 1.21 1.23 1lkdA1 ILE 85 HG23 0.09 0.01 -0.15 -0.04 0.93 0.83 1lkdA1 ILE 85 HD13 0.10 0.01 -0.12 -0.04 0.88 0.83 1lkdA1 ALA 86 H 0.03 0.13 0.13 -0.55 8.40 8.14 1lkdA1 ALA 86 HA 0.02 0.08 0.56 -0.75 4.34 4.24 1lkdA1 ALA 86 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 1lkdA1 VAL 87 H 0.02 0.21 0.21 -0.55 8.24 8.13 1lkdA1 VAL 87 HA 0.12 0.31 0.97 -0.75 4.13 4.78 1lkdA1 VAL 87 HB -0.00 -0.02 0.07 -0.04 2.12 2.13 1lkdA1 VAL 87 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.78 1lkdA1 VAL 87 HG23 -0.11 0.07 -0.23 -0.04 0.95 0.64 1lkdA1 THR 88 H 0.13 0.65 0.35 -0.55 8.28 8.86 1lkdA1 THR 88 HA 0.04 0.16 0.99 -0.75 4.39 4.83 1lkdA1 THR 88 HB 0.06 -0.03 0.07 -0.04 4.32 4.38 1lkdA1 THR 88 HG23 0.03 0.02 -0.14 -0.04 1.22 1.09 1lkdA1 THR 89 H 0.04 0.16 0.14 -0.55 8.28 8.07 1lkdA1 THR 89 HA 0.07 0.09 0.68 -0.75 4.39 4.48 1lkdA1 THR 89 HB 0.03 -0.04 0.13 -0.04 4.32 4.40 1lkdA1 THR 89 HG23 0.05 0.03 -0.09 -0.04 1.22 1.18 1lkdA1 GLY 90 H 0.07 0.69 0.39 -0.55 8.43 9.04 1lkdA1 GLY 90 HA2 0.02 -0.01 0.41 -0.51 4.01 3.92 1lkdA1 GLY 90 HA3 0.04 0.00 0.24 -0.51 4.01 3.78 1lkdA1 ASP 91 H 0.00 0.08 0.19 -0.55 8.40 8.12 1lkdA1 ASP 91 HA 0.01 0.19 0.47 -0.75 4.63 4.55 1lkdA1 ASP 91 HB2 -0.00 -0.06 0.17 -0.04 2.71 2.78 1lkdA1 ASP 91 HB3 0.00 0.15 0.15 -0.04 2.70 2.95 1lkdA1 ALA 92 H 0.00 0.20 0.17 -0.55 8.40 8.22 1lkdA1 ALA 92 HA -0.00 0.15 0.36 -0.75 4.34 4.10 1lkdA1 ALA 92 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1lkdA1 SER 93 H -0.02 0.05 -0.30 -0.55 8.46 7.65 1lkdA1 SER 93 HA -0.03 0.12 0.38 -0.75 4.49 4.20 1lkdA1 SER 93 HB2 -0.02 0.02 0.06 -0.04 3.95 3.96 1lkdA1 SER 93 HB3 -0.03 -0.04 0.02 -0.04 3.93 3.84 1lkdA1 LEU 94 H -0.03 0.13 -0.24 -0.55 8.37 7.69 1lkdA1 LEU 94 HA -0.08 0.09 0.40 -0.75 4.35 4.00 1lkdA1 LEU 94 HB2 -0.05 -0.03 0.03 -0.04 1.64 1.55 1lkdA1 LEU 94 HB3 -0.03 0.06 0.00 -0.04 1.64 1.63 1lkdA1 LEU 94 HG -0.06 0.01 -0.33 -0.04 1.64 1.22 1lkdA1 LEU 94 HD13 -0.16 0.00 -0.07 -0.04 0.93 0.66 1lkdA1 LEU 94 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.69 1lkdA1 ALA 95 H -0.02 0.51 -0.24 -0.55 8.40 8.10 1lkdA1 ALA 95 HA -0.01 -0.04 0.19 -0.75 4.34 3.73 1lkdA1 ALA 95 HB3 -0.01 0.09 -0.11 -0.04 1.41 1.34 1lkdA1 ARG 96 H -0.03 0.46 -0.33 -0.55 8.46 8.00 1lkdA1 ARG 96 HA -0.03 0.07 0.39 -0.75 4.34 4.02 1lkdA1 ARG 96 HB2 -0.04 0.09 0.12 -0.04 1.90 2.02 1lkdA1 ARG 96 HB3 -0.04 -0.05 -0.02 -0.04 1.80 1.65 1lkdA1 ARG 96 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.60 1lkdA1 ARG 96 HG3 -0.02 0.36 0.07 -0.04 1.67 2.04 1lkdA1 ARG 96 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.07 1lkdA1 ARG 96 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1lkdA1 ARG 97 H -0.08 0.41 -0.22 -0.55 8.46 8.02 1lkdA1 ARG 97 HA -0.14 -0.05 0.32 -0.75 4.34 3.70 1lkdA1 ARG 97 HB2 -0.12 0.01 0.06 -0.04 1.90 1.81 1lkdA1 ARG 97 HB3 -0.14 0.10 0.09 -0.04 1.80 1.81 1lkdA1 ARG 97 HG2 -0.26 0.02 -0.30 -0.04 1.67 1.09 1lkdA1 ARG 97 HG3 -0.19 -0.17 -0.33 -0.04 1.67 0.93 1lkdA1 ARG 97 HD2 -0.18 -0.04 -0.11 -0.04 3.22 2.86 1lkdA1 ARG 97 HD3 -0.17 0.10 -0.10 -0.04 3.22 3.01 1lkdA1 ARG 98 H -0.09 0.50 -0.30 -0.55 8.46 8.02 1lkdA1 ARG 98 HA -0.10 0.08 0.44 -0.75 4.34 4.01 1lkdA1 ARG 98 HB2 -0.01 -0.00 -0.09 -0.04 1.90 1.75 1lkdA1 ARG 98 HB3 -0.03 -0.06 -0.09 -0.04 1.80 1.57 1lkdA1 ARG 98 HG2 -0.14 0.08 -0.12 -0.04 1.67 1.45 1lkdA1 ARG 98 HG3 -0.05 -0.08 -0.20 -0.04 1.67 1.31 1lkdA1 ARG 98 HD2 -0.26 -0.03 -0.18 -0.04 3.22 2.71 1lkdA1 ARG 98 HD3 -0.24 0.05 -0.22 -0.04 3.22 2.76 1lkdA1 GLY 99 H -0.02 0.27 -0.47 -0.55 8.43 7.67 1lkdA1 GLY 99 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 1lkdA1 GLY 99 HA3 0.11 -0.01 0.42 -0.51 4.01 4.02 1lkdA1 VAL 100 H -0.00 0.39 -0.08 -0.55 8.24 7.99 1lkdA1 VAL 100 HA -0.00 0.30 0.85 -0.75 4.13 4.52 1lkdA1 VAL 100 HB 0.06 0.03 -0.08 -0.04 2.12 2.09 1lkdA1 VAL 100 HG13 -0.20 -0.00 -0.35 -0.04 0.97 0.38 1lkdA1 VAL 100 HG23 0.03 -0.02 -0.30 -0.04 0.95 0.62 1lkdA1 THR 101 H -0.18 0.36 0.24 -0.55 8.28 8.16 1lkdA1 THR 101 HA -0.10 0.10 0.57 -0.75 4.39 4.20 1lkdA1 THR 101 HB -0.77 -0.04 0.06 -0.04 4.32 3.53 1lkdA1 THR 101 HG23 -0.03 -0.03 -0.04 -0.04 1.22 1.08 1lkdA1 GLY 102 H -0.46 0.34 0.15 -0.55 8.43 7.92 1lkdA1 GLY 102 HA2 0.01 0.16 0.56 -0.51 4.01 4.23 1lkdA1 GLY 102 HA3 0.11 -0.01 0.26 -0.51 4.01 3.86 1lkdA1 LEU 103 H 0.12 0.32 0.22 -0.55 8.37 8.48 1lkdA1 LEU 103 HA 0.22 0.21 0.72 -0.75 4.35 4.75 1lkdA1 LEU 103 HB2 0.23 0.13 0.05 -0.04 1.64 2.01 1lkdA1 LEU 103 HB3 0.19 -0.00 -0.32 -0.04 1.64 1.47 1lkdA1 LEU 103 HG 0.10 -0.01 -0.39 -0.04 1.64 1.29 1lkdA1 LEU 103 HD13 0.09 0.00 -0.24 -0.04 0.93 0.74 1lkdA1 LEU 103 HD23 0.05 -0.02 -0.19 -0.04 0.89 0.69 1lkdA1 ILE 104 H 0.20 0.60 0.43 -0.55 8.25 8.94 1lkdA1 ILE 104 HA 0.13 0.14 1.07 -0.75 4.18 4.76 1lkdA1 ILE 104 HB 0.15 0.06 0.01 -0.04 1.89 2.06 1lkdA1 ILE 104 HG12 0.19 0.04 0.13 -0.04 1.49 1.80 1lkdA1 ILE 104 HG13 0.35 -0.04 -0.12 -0.04 1.21 1.36 1lkdA1 ILE 104 HG23 0.09 -0.03 -0.16 -0.04 0.93 0.79 1lkdA1 ILE 104 HD13 0.03 0.02 -0.13 -0.04 0.88 0.76 1lkdA1 THR 105 H 0.16 0.70 0.41 -0.55 8.28 9.00 1lkdA1 THR 105 HA 0.13 0.31 1.22 -0.75 4.39 5.29 1lkdA1 THR 105 HB 0.01 0.08 0.12 -0.04 4.32 4.49 1lkdA1 THR 105 HG23 0.03 -0.03 -0.21 -0.04 1.22 0.97 1lkdA1 PHE 106 H -0.19 0.71 0.43 -0.55 8.34 8.74 1lkdA1 PHE 106 HA 0.03 0.14 0.52 -0.75 4.62 4.55 1lkdA1 PHE 106 HB2 0.06 -0.01 0.12 -0.04 3.15 3.27 1lkdA1 PHE 106 HB3 0.06 0.10 -0.01 -0.04 3.06 3.17 1lkdA1 PHE 106 HD2 0.13 0.02 -0.47 -0.04 7.28 6.92 1lkdA1 PHE 106 HE2 0.24 -0.04 -0.26 -0.04 7.38 7.28 1lkdA1 PHE 106 HZ 0.20 -0.00 -0.22 -0.04 7.32 7.25 1lkdA1 ALA 107 H 0.21 0.26 0.19 -0.55 8.40 8.50 1lkdA1 ALA 107 HA -0.09 0.28 1.01 -0.75 4.34 4.79 1lkdA1 ALA 107 HB3 -0.02 -0.03 -0.13 -0.04 1.41 1.20 1lkdA1 ASP 108 H -0.06 0.40 0.16 -0.55 8.40 8.36 1lkdA1 ASP 108 HA -0.85 0.18 0.58 -0.75 4.63 3.79 1lkdA1 ASP 108 HB2 -0.49 0.04 0.14 -0.04 2.71 2.35 1lkdA1 ASP 108 HB3 0.03 0.06 0.06 -0.04 2.70 2.81 1lkdA1 PRO 109 HA -0.44 0.14 0.38 -0.51 4.44 4.01 1lkdA1 PRO 109 HB2 -1.04 -0.04 -0.03 -0.04 2.28 1.13 1lkdA1 PRO 109 HB3 -0.62 0.05 0.08 -0.04 2.02 1.49 1lkdA1 PRO 109 HG2 -0.36 0.07 0.05 -0.04 2.03 1.75 1lkdA1 PRO 109 HG3 -0.58 0.11 0.08 -0.04 2.03 1.59 1lkdA1 PRO 109 HD2 -0.62 0.06 0.17 -0.04 3.68 3.25 1lkdA1 PRO 109 HD3 -2.42 0.15 0.21 -0.04 3.65 1.55 1lkdA1 PHE 110 H -0.14 -0.01 -0.52 -0.55 8.34 7.12 1lkdA1 PHE 110 HA -0.03 0.29 0.99 -0.75 4.62 5.12 1lkdA1 PHE 110 HB2 0.00 -0.02 0.06 -0.04 3.15 3.16 1lkdA1 PHE 110 HB3 -0.00 0.07 0.20 -0.04 3.06 3.28 1lkdA1 PHE 110 HD2 0.01 0.05 -0.02 -0.04 7.28 7.28 1lkdA1 PHE 110 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.31 1lkdA1 PHE 110 HZ -0.00 -0.04 0.02 -0.04 7.32 7.26 1lkdA1 GLY 111 H -0.06 0.49 -0.20 -0.55 8.43 8.12 1lkdA1 GLY 111 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 1lkdA1 GLY 111 HA3 0.03 0.17 0.55 -0.51 4.01 4.25 1lkdA1 LEU 112 H 0.05 -0.03 -0.22 -0.55 8.37 7.62 1lkdA1 LEU 112 HA 0.01 0.21 0.50 -0.75 4.35 4.33 1lkdA1 LEU 112 HB2 0.07 0.05 0.03 -0.04 1.64 1.74 1lkdA1 LEU 112 HB3 0.11 -0.17 0.08 -0.04 1.64 1.63 1lkdA1 LEU 112 HG 0.05 0.08 -0.42 -0.04 1.64 1.31 1lkdA1 LEU 112 HD13 -0.07 0.01 -0.12 -0.04 0.93 0.71 1lkdA1 LEU 112 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.84 1lkdA1 PRO 113 HA -0.05 0.12 0.66 -0.51 4.44 4.65 1lkdA1 PRO 113 HB2 0.07 -0.00 0.27 -0.04 2.28 2.58 1lkdA1 PRO 113 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.08 1lkdA1 PRO 113 HG2 0.03 0.06 0.20 -0.04 2.03 2.27 1lkdA1 PRO 113 HG3 0.00 0.02 0.13 -0.04 2.03 2.14 1lkdA1 PRO 113 HD2 0.01 0.14 0.21 -0.04 3.68 4.00 1lkdA1 PRO 113 HD3 0.01 0.28 0.41 -0.04 3.65 4.30 1lkdA1 LEU 114 H -0.28 0.92 0.57 -0.55 8.37 9.03 1lkdA1 LEU 114 HA -0.07 0.17 1.08 -0.75 4.35 4.78 1lkdA1 LEU 114 HB2 -0.98 -0.02 -0.11 -0.04 1.64 0.49 1lkdA1 LEU 114 HB3 -0.24 -0.01 -0.01 -0.04 1.64 1.34 1lkdA1 LEU 114 HG 0.03 0.08 -0.31 -0.04 1.64 1.40 1lkdA1 LEU 114 HD13 0.42 -0.02 -0.14 -0.04 0.93 1.15 1lkdA1 LEU 114 HD23 0.25 0.01 -0.03 -0.04 0.89 1.08 1lkdA1 GLU 115 H -0.03 0.53 0.46 -0.55 8.60 9.01 1lkdA1 GLU 115 HA 0.06 0.30 1.02 -0.75 4.29 4.93 1lkdA1 GLU 115 HB2 0.17 -0.10 -0.02 -0.04 2.09 2.10 1lkdA1 GLU 115 HB3 0.16 0.02 0.02 -0.04 1.99 2.15 1lkdA1 GLU 115 HG2 -0.02 0.10 -0.24 -0.04 2.34 2.15 1lkdA1 GLU 115 HG3 0.04 -0.03 -0.46 -0.04 2.34 1.85 1lkdA1 ILE 116 H 0.29 0.51 0.35 -0.55 8.25 8.86 1lkdA1 ILE 116 HA 0.19 0.34 1.02 -0.75 4.18 4.98 1lkdA1 ILE 116 HB 0.25 -0.07 0.11 -0.04 1.89 2.15 1lkdA1 ILE 116 HG12 0.35 0.04 -0.00 -0.04 1.49 1.83 1lkdA1 ILE 116 HG13 0.64 -0.07 -0.33 -0.04 1.21 1.41 1lkdA1 ILE 116 HG23 0.07 0.00 -0.12 -0.04 0.93 0.84 1lkdA1 ILE 116 HD13 0.13 0.01 -0.11 -0.04 0.88 0.88 1lkdA1 TYR 117 H -0.19 0.61 0.36 -0.55 8.29 8.52 1lkdA1 TYR 117 HA 0.17 0.19 1.03 -0.75 4.56 5.19 1lkdA1 TYR 117 HB2 0.08 0.09 0.10 -0.04 3.06 3.28 1lkdA1 TYR 117 HB3 0.14 -0.05 -0.23 -0.04 2.98 2.80 1lkdA1 TYR 117 HD2 -0.04 -0.02 -0.38 -0.04 7.15 6.67 1lkdA1 TYR 117 HE2 -0.26 -0.05 -0.32 -0.04 6.85 6.18 1lkdA1 TYR 118 H 0.15 0.56 0.33 -0.55 8.29 8.78 1lkdA1 TYR 118 HA -0.06 0.23 0.69 -0.75 4.56 4.66 1lkdA1 TYR 118 HB2 0.01 0.03 -0.13 -0.04 3.06 2.92 1lkdA1 TYR 118 HB3 -0.02 0.04 -0.30 -0.04 2.98 2.66 1lkdA1 TYR 118 HD2 0.05 0.05 -0.17 -0.04 7.15 7.04 1lkdA1 TYR 118 HE2 0.04 0.03 -0.09 -0.04 6.85 6.80 1lkdA1 GLY 119 H 0.18 0.23 0.14 -0.55 8.43 8.43 1lkdA1 GLY 119 HA2 0.09 0.10 0.39 -0.51 4.01 4.08 1lkdA1 GLY 119 HA3 -0.08 -0.00 0.46 -0.51 4.01 3.88 1lkdA1 ALA 120 H 0.20 -0.00 -0.02 -0.55 8.40 8.04 1lkdA1 ALA 120 HA 0.04 0.23 0.49 -0.75 4.34 4.34 1lkdA1 ALA 120 HB3 0.10 -0.01 -0.01 -0.04 1.41 1.45 1lkdA1 SER 121 H 0.03 0.25 0.22 -0.55 8.46 8.41 1lkdA1 SER 121 HA 0.04 0.09 0.77 -0.75 4.49 4.64 1lkdA1 SER 121 HB2 0.08 -0.05 0.20 -0.04 3.95 4.14 1lkdA1 SER 121 HB3 0.04 0.02 0.03 -0.04 3.93 3.99 1lkdA1 GLU 122 H 0.04 0.18 0.24 -0.55 8.60 8.52 1lkdA1 GLU 122 HA -0.11 0.13 0.75 -0.75 4.29 4.31 1lkdA1 GLU 122 HB2 0.12 0.00 0.11 -0.04 2.09 2.28 1lkdA1 GLU 122 HB3 -0.13 -0.06 0.03 -0.04 1.99 1.79 1lkdA1 GLU 122 HG2 0.05 0.06 -0.14 -0.04 2.34 2.27 1lkdA1 GLU 122 HG3 0.18 0.01 -0.00 -0.04 2.34 2.48 1lkdA1 VAL 123 H -0.22 0.77 0.15 -0.55 8.24 8.39 1lkdA1 VAL 123 HA 0.03 0.12 0.82 -0.75 4.13 4.34 1lkdA1 VAL 123 HB 0.02 -0.05 0.13 -0.04 2.12 2.19 1lkdA1 VAL 123 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.73 1lkdA1 VAL 123 HG23 -0.01 0.04 -0.13 -0.04 0.95 0.80 1lkdA1 PHE 124 H 0.14 0.14 -0.05 -0.55 8.34 8.01 1lkdA1 PHE 124 HA 0.06 0.10 0.37 -0.75 4.62 4.39 1lkdA1 PHE 124 HB2 0.04 -0.01 0.05 -0.04 3.15 3.19 1lkdA1 PHE 124 HB3 0.04 0.05 0.03 -0.04 3.06 3.14 1lkdA1 PHE 124 HD2 0.04 0.03 0.03 -0.04 7.28 7.34 1lkdA1 PHE 124 HE2 0.03 0.01 0.02 -0.04 7.38 7.40 1lkdA1 PHE 124 HZ 0.03 -0.01 0.02 -0.04 7.32 7.31 1lkdA1 GLU 125 H 0.14 0.03 -0.39 -0.55 8.60 7.83 1lkdA1 GLU 125 HA 0.10 0.10 0.44 -0.75 4.29 4.18 1lkdA1 GLU 125 HB2 0.06 0.02 0.10 -0.04 2.09 2.23 1lkdA1 GLU 125 HB3 0.08 -0.06 0.04 -0.04 1.99 2.01 1lkdA1 GLU 125 HG2 0.05 0.12 -0.34 -0.04 2.34 2.13 1lkdA1 GLU 125 HG3 0.05 -0.00 -0.06 -0.04 2.34 2.28 1lkdA1 LYS 126 H 0.07 0.44 -0.67 -0.55 8.42 7.71 1lkdA1 LYS 126 HA 0.04 0.13 0.71 -0.75 4.32 4.45 1lkdA1 LYS 126 HB2 0.04 0.07 0.14 -0.04 1.87 2.08 1lkdA1 LYS 126 HB3 0.04 0.02 0.06 -0.04 1.79 1.87 1lkdA1 LYS 126 HG2 0.03 0.04 -0.07 -0.04 1.46 1.41 1lkdA1 LYS 126 HG3 0.04 -0.15 -0.28 -0.04 1.46 1.02 1lkdA1 LYS 126 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 1lkdA1 LYS 126 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 1lkdA1 LYS 126 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 1lkdA1 LYS 126 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 1lkdA1 PRO 127 HA 0.13 -0.10 0.39 -0.51 4.44 4.36 1lkdA1 PRO 127 HB2 0.08 0.07 -0.05 -0.04 2.28 2.34 1lkdA1 PRO 127 HB3 0.10 -0.01 0.09 -0.04 2.02 2.16 1lkdA1 PRO 127 HG2 0.04 0.02 -0.00 -0.04 2.03 2.04 1lkdA1 PRO 127 HG3 0.05 -0.01 0.01 -0.04 2.03 2.05 1lkdA1 PRO 127 HD2 0.05 0.14 -0.02 -0.04 3.68 3.81 1lkdA1 PRO 127 HD3 0.08 0.15 -0.20 -0.04 3.65 3.63 1lkdA1 PHE 128 H 0.24 -0.02 0.10 -0.55 8.34 8.10 1lkdA1 PHE 128 HA 0.04 0.08 0.35 -0.75 4.62 4.34 1lkdA1 PHE 128 HB2 0.03 0.06 -0.08 -0.04 3.15 3.12 1lkdA1 PHE 128 HB3 0.07 -0.08 0.03 -0.04 3.06 3.04 1lkdA1 PHE 128 HD2 0.08 0.01 -0.18 -0.04 7.28 7.15 1lkdA1 PHE 128 HE2 0.16 0.03 -0.18 -0.04 7.38 7.35 1lkdA1 PHE 128 HZ 0.36 0.11 0.00 -0.04 7.32 7.75 1lkdA1 LEU 129 H -0.51 0.19 0.07 -0.55 8.37 7.57 1lkdA1 LEU 129 HA -0.30 0.14 0.74 -0.75 4.35 4.17 1lkdA1 LEU 129 HB2 -0.11 0.05 -0.08 -0.04 1.64 1.47 1lkdA1 LEU 129 HB3 -0.15 -0.04 0.12 -0.04 1.64 1.52 1lkdA1 LEU 129 HG -0.12 0.15 -0.23 -0.04 1.64 1.41 1lkdA1 LEU 129 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.81 1lkdA1 LEU 129 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.73 1lkdA1 PRO 130 HA -0.18 0.07 0.40 -0.51 4.44 4.22 1lkdA1 PRO 130 HB2 0.14 0.10 0.21 -0.04 2.28 2.69 1lkdA1 PRO 130 HB3 0.34 -0.03 0.17 -0.04 2.02 2.46 1lkdA1 PRO 130 HG2 -0.02 0.00 0.12 -0.04 2.03 2.09 1lkdA1 PRO 130 HG3 0.09 0.16 0.18 -0.04 2.03 2.42 1lkdA1 PRO 130 HD2 -0.17 0.07 0.18 -0.04 3.68 3.72 1lkdA1 PRO 130 HD3 -0.30 0.09 0.01 -0.04 3.65 3.41 1lkdA1 GLY 131 H 0.10 0.35 -0.26 -0.55 8.43 8.08 1lkdA1 GLY 131 HA2 0.01 0.01 0.48 -0.51 4.01 4.00 1lkdA1 GLY 131 HA3 0.07 0.03 0.32 -0.51 4.01 3.92 1lkdA1 ALA 132 H 0.07 0.17 -0.21 -0.55 8.40 7.89 1lkdA1 ALA 132 HA -0.01 0.10 0.57 -0.75 4.34 4.25 1lkdA1 ALA 132 HB3 0.02 0.03 -0.15 -0.04 1.41 1.26 1lkdA1 ALA 133 H -0.06 0.15 0.04 -0.55 8.40 7.98 1lkdA1 ALA 133 HA -0.04 0.10 0.42 -0.75 4.34 4.07 1lkdA1 ALA 133 HB3 -0.19 -0.01 0.09 -0.04 1.41 1.26 1lkdA1 VAL 134 H 0.04 0.44 0.28 -0.55 8.24 8.45 1lkdA1 VAL 134 HA 0.03 0.03 0.85 -0.75 4.13 4.28 1lkdA1 VAL 134 HB 0.13 0.10 0.10 -0.04 2.12 2.41 1lkdA1 VAL 134 HG13 -0.43 -0.10 -0.08 -0.04 0.97 0.32 1lkdA1 VAL 134 HG23 0.14 0.05 -0.31 -0.04 0.95 0.79 1lkdA1 SER 135 H 0.01 0.05 0.13 -0.55 8.46 8.10 1lkdA1 SER 135 HA 0.05 0.14 0.44 -0.75 4.49 4.36 1lkdA1 SER 135 HB2 0.04 0.06 0.09 -0.04 3.95 4.10 1lkdA1 SER 135 HB3 0.02 -0.03 0.09 -0.04 3.93 3.98 1lkdA1 GLY 136 H -0.07 0.02 -0.17 -0.55 8.43 7.67 1lkdA1 GLY 136 HA2 0.17 0.14 0.31 -0.51 4.01 4.12 1lkdA1 GLY 136 HA3 0.07 0.14 0.59 -0.51 4.01 4.31 1lkdA1 PHE 137 H 0.17 0.26 0.24 -0.55 8.34 8.46 1lkdA1 PHE 137 HA -0.02 0.18 1.10 -0.75 4.62 5.13 1lkdA1 PHE 137 HB2 -0.16 0.14 0.15 -0.04 3.15 3.24 1lkdA1 PHE 137 HB3 -0.06 0.08 0.05 -0.04 3.06 3.09 1lkdA1 PHE 137 HD2 -0.06 0.04 -0.00 -0.04 7.28 7.22 1lkdA1 PHE 137 HE2 0.22 0.07 -0.09 -0.04 7.38 7.54 1lkdA1 PHE 137 HZ 0.24 0.25 -0.19 -0.04 7.32 7.58 1lkdA1 LEU 138 H 0.10 0.71 0.19 -0.55 8.37 8.82 1lkdA1 LEU 138 HA 0.05 0.04 0.75 -0.75 4.35 4.44 1lkdA1 LEU 138 HB2 0.05 -0.02 -0.17 -0.04 1.64 1.45 1lkdA1 LEU 138 HB3 0.04 0.00 0.06 -0.04 1.64 1.70 1lkdA1 LEU 138 HG 0.02 0.06 -0.20 -0.04 1.64 1.48 1lkdA1 LEU 138 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 1lkdA1 LEU 138 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 1lkdA1 THR 139 H 0.03 0.05 0.00 -0.55 8.28 7.82 1lkdA1 THR 139 HA 0.02 0.59 0.80 -0.75 4.39 5.04 1lkdA1 THR 139 HB -0.01 0.01 -0.01 -0.04 4.32 4.27 1lkdA1 THR 139 HG23 -0.01 0.03 -0.29 -0.04 1.22 0.91 1lkdA1 GLY 140 H 0.01 0.10 0.14 -0.55 8.43 8.13 1lkdA1 GLY 140 HA2 0.03 0.05 0.38 -0.51 4.01 3.96 1lkdA1 GLY 140 HA3 0.03 0.03 0.46 -0.51 4.01 4.02 1lkdA1 GLU 141 H 0.02 0.13 0.22 -0.55 8.60 8.43 1lkdA1 GLU 141 HA 0.01 0.09 0.41 -0.75 4.29 4.04 1lkdA1 GLU 141 HB2 -0.00 0.05 0.18 -0.04 2.09 2.28 1lkdA1 GLU 141 HB3 0.01 -0.02 0.17 -0.04 1.99 2.10 1lkdA1 GLU 141 HG2 0.01 -0.05 0.11 -0.04 2.34 2.37 1lkdA1 GLU 141 HG3 -0.00 0.01 -0.15 -0.04 2.34 2.15 1lkdA1 GLN 142 H 0.01 0.43 -0.40 -0.55 8.47 7.96 1lkdA1 GLN 142 HA 0.00 0.04 0.76 -0.75 4.36 4.41 1lkdA1 GLN 142 HB2 0.01 0.25 0.01 -0.04 2.15 2.38 1lkdA1 GLN 142 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1lkdA1 GLN 142 HG2 -0.02 -0.18 -0.06 -0.04 2.40 2.11 1lkdA1 GLN 142 HG3 -0.01 -0.07 -0.09 -0.04 2.39 2.17 1lkdA1 GLN 142 HE21 -0.02 0.03 -0.10 -0.04 6.97 6.84 1lkdA1 GLN 142 HE22 -0.01 -0.05 -0.07 -0.04 7.69 7.52 1lkdA1 GLY 143 H 0.01 0.36 -0.41 -0.55 8.43 7.85 1lkdA1 GLY 143 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1lkdA1 GLY 143 HA3 0.03 0.01 0.46 -0.51 4.01 4.00 1lkdA1 LEU 144 H 0.02 0.57 0.29 -0.55 8.37 8.71 1lkdA1 LEU 144 HA 0.01 -0.01 0.39 -0.75 4.35 3.99 1lkdA1 LEU 144 HB2 -0.00 0.07 -0.03 -0.04 1.64 1.64 1lkdA1 LEU 144 HB3 0.04 -0.03 -0.04 -0.04 1.64 1.57 1lkdA1 LEU 144 HG 0.10 0.02 -0.28 -0.04 1.64 1.43 1lkdA1 LEU 144 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1lkdA1 LEU 144 HD23 0.02 0.01 -0.21 -0.04 0.89 0.67 1lkdA1 GLY 145 H 0.06 0.20 0.04 -0.55 8.43 8.18 1lkdA1 GLY 145 HA2 0.03 0.00 0.29 -0.51 4.01 3.82 1lkdA1 GLY 145 HA3 0.03 0.31 0.81 -0.51 4.01 4.66 1lkdA1 HIS 146 H -0.11 0.29 0.28 -0.55 8.41 8.33 1lkdA1 HIS 146 HA -0.02 0.32 0.78 -0.75 4.63 4.96 1lkdA1 HIS 146 HB2 -0.04 -0.06 -0.39 -0.04 3.26 2.74 1lkdA1 HIS 146 HB3 -0.13 0.26 -0.21 -0.04 3.20 3.08 1lkdA1 HIS 146 HD2 0.11 -0.03 -0.63 -0.04 6.97 6.37 1lkdA1 HIS 146 HE1 0.07 -0.04 -0.20 -0.04 7.75 7.53 1lkdA1 PHE 147 H -0.09 0.47 0.27 -0.55 8.34 8.44 1lkdA1 PHE 147 HA 0.13 0.19 0.68 -0.75 4.62 4.87 1lkdA1 PHE 147 HB2 0.15 0.05 0.14 -0.04 3.15 3.45 1lkdA1 PHE 147 HB3 0.19 0.01 0.02 -0.04 3.06 3.23 1lkdA1 PHE 147 HD2 0.03 -0.01 -0.37 -0.04 7.28 6.89 1lkdA1 PHE 147 HE2 -0.06 -0.01 -0.07 -0.04 7.38 7.21 1lkdA1 PHE 147 HZ 0.07 0.00 -0.07 -0.04 7.32 7.28 1lkdA1 VAL 148 H 0.17 0.48 0.28 -0.55 8.24 8.62 1lkdA1 VAL 148 HA 0.02 0.17 1.05 -0.75 4.13 4.62 1lkdA1 VAL 148 HB 0.11 -0.21 0.19 -0.04 2.12 2.17 1lkdA1 VAL 148 HG13 0.05 0.01 -0.28 -0.04 0.97 0.71 1lkdA1 VAL 148 HG23 -0.07 0.02 -0.20 -0.04 0.95 0.66 1lkdA1 ARG 149 H 0.04 0.62 0.36 -0.55 8.46 8.92 1lkdA1 ARG 149 HA 0.15 0.22 0.79 -0.75 4.34 4.75 1lkdA1 ARG 149 HB2 0.23 -0.04 0.11 -0.04 1.90 2.16 1lkdA1 ARG 149 HB3 -0.03 -0.03 0.25 -0.04 1.80 1.96 1lkdA1 ARG 149 HG2 0.19 -0.11 -0.05 -0.04 1.67 1.66 1lkdA1 ARG 149 HG3 0.10 0.13 -0.27 -0.04 1.67 1.58 1lkdA1 ARG 149 HD2 0.11 0.26 0.10 -0.04 3.22 3.65 1lkdA1 ARG 149 HD3 0.26 -0.07 -0.01 -0.04 3.22 3.35 1lkdA1 CYS 150 H 0.08 0.64 0.34 -0.55 8.50 9.01 1lkdA1 CYS 150 HA -0.06 0.16 0.84 -0.75 4.58 4.76 1lkdA1 CYS 150 HB2 0.07 0.21 0.08 -0.04 2.97 3.29 1lkdA1 CYS 150 HB3 0.06 0.06 0.07 -0.04 2.97 3.11 1lkdA1 VAL 151 H -0.15 0.52 0.37 -0.55 8.24 8.43 1lkdA1 VAL 151 HA -0.33 0.28 0.90 -0.75 4.13 4.23 1lkdA1 VAL 151 HB -0.65 -0.07 -0.00 -0.04 2.12 1.35 1lkdA1 VAL 151 HG13 0.06 0.02 -0.32 -0.04 0.97 0.69 1lkdA1 VAL 151 HG23 -0.09 -0.02 -0.37 -0.04 0.95 0.42 1lkdA1 PRO 152 HA -0.15 0.18 0.60 -0.51 4.44 4.56 1lkdA1 PRO 152 HB2 -0.17 -0.00 -0.02 -0.04 2.28 2.05 1lkdA1 PRO 152 HB3 -0.12 0.07 0.08 -0.04 2.02 2.01 1lkdA1 PRO 152 HG2 -0.41 0.06 0.07 -0.04 2.03 1.70 1lkdA1 PRO 152 HG3 -0.29 0.13 0.04 -0.04 2.03 1.86 1lkdA1 PRO 152 HD2 -2.17 -0.01 0.19 -0.04 3.68 1.65 1lkdA1 PRO 152 HD3 -1.02 0.22 0.25 -0.04 3.65 3.05 1lkdA1 ASP 153 H -0.41 0.17 -0.13 -0.55 8.40 7.48 1lkdA1 ASP 153 HA -0.00 0.20 0.80 -0.75 4.63 4.87 1lkdA1 ASP 153 HB2 0.09 0.15 -0.12 -0.04 2.71 2.79 1lkdA1 ASP 153 HB3 0.33 -0.01 0.15 -0.04 2.70 3.12 1lkdA1 SER 154 H 0.01 0.30 0.01 -0.55 8.46 8.23 1lkdA1 SER 154 HA 0.04 0.07 0.31 -0.75 4.49 4.15 1lkdA1 SER 154 HB2 0.13 0.04 0.08 -0.04 3.95 4.15 1lkdA1 SER 154 HB3 0.20 0.05 -0.06 -0.04 3.93 4.08 1lkdA1 ASP 155 H 0.04 0.13 -0.16 -0.55 8.40 7.86 1lkdA1 ASP 155 HA -0.08 0.11 0.39 -0.75 4.63 4.30 1lkdA1 ASP 155 HB2 0.03 -0.02 0.05 -0.04 2.71 2.73 1lkdA1 ASP 155 HB3 0.00 0.07 -0.03 -0.04 2.70 2.71 1lkdA1 LYS 156 H 0.10 0.11 -0.24 -0.55 8.42 7.84 1lkdA1 LYS 156 HA 0.05 0.11 0.43 -0.75 4.32 4.16 1lkdA1 LYS 156 HB2 0.10 -0.01 0.07 -0.04 1.87 2.00 1lkdA1 LYS 156 HB3 0.28 0.08 0.09 -0.04 1.79 2.20 1lkdA1 LYS 156 HG2 -0.12 -0.02 -0.17 -0.04 1.46 1.11 1lkdA1 LYS 156 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1lkdA1 LYS 156 HD2 -0.09 -0.00 -0.03 -0.04 1.69 1.53 1lkdA1 LYS 156 HD3 -0.20 0.05 -0.01 -0.04 1.68 1.48 1lkdA1 LYS 156 HE2 -0.00 0.01 0.00 -0.04 2.99 2.97 1lkdA1 LYS 156 HE3 0.08 -0.06 0.01 -0.04 2.99 2.98 1lkdA1 ALA 157 H 0.22 0.39 -0.15 -0.55 8.40 8.31 1lkdA1 ALA 157 HA 0.26 0.03 0.43 -0.75 4.34 4.31 1lkdA1 ALA 157 HB3 0.32 0.01 0.04 -0.04 1.41 1.74 1lkdA1 LEU 158 H 0.03 0.72 -0.10 -0.55 8.37 8.47 1lkdA1 LEU 158 HA 0.01 -0.00 0.33 -0.75 4.35 3.93 1lkdA1 LEU 158 HB2 -0.34 0.05 0.08 -0.04 1.64 1.39 1lkdA1 LEU 158 HB3 -0.17 0.08 0.12 -0.04 1.64 1.62 1lkdA1 LEU 158 HG -0.14 -0.00 -0.19 -0.04 1.64 1.27 1lkdA1 LEU 158 HD13 -0.23 -0.02 -0.07 -0.04 0.93 0.58 1lkdA1 LEU 158 HD23 -0.54 -0.00 -0.08 -0.04 0.89 0.23 1lkdA1 ALA 159 H 0.02 0.49 -0.25 -0.55 8.40 8.12 1lkdA1 ALA 159 HA -0.01 0.00 0.41 -0.75 4.34 3.99 1lkdA1 ALA 159 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1lkdA1 PHE 160 H 0.17 0.40 -0.26 -0.55 8.34 8.10 1lkdA1 PHE 160 HA -0.09 0.07 0.49 -0.75 4.62 4.34 1lkdA1 PHE 160 HB2 -0.12 0.04 0.14 -0.04 3.15 3.18 1lkdA1 PHE 160 HB3 -0.14 0.08 0.23 -0.04 3.06 3.19 1lkdA1 PHE 160 HD2 -0.65 0.03 -0.04 -0.04 7.28 6.58 1lkdA1 PHE 160 HE2 -0.23 0.02 -0.08 -0.04 7.38 7.04 1lkdA1 PHE 160 HZ 0.22 0.03 -0.16 -0.04 7.32 7.37 1lkdA1 TYR 161 H 0.24 0.58 0.02 -0.55 8.29 8.59 1lkdA1 TYR 161 HA -0.12 -0.00 0.41 -0.75 4.56 4.09 1lkdA1 TYR 161 HB2 -0.05 0.09 0.05 -0.04 3.06 3.11 1lkdA1 TYR 161 HB3 -0.23 -0.03 -0.06 -0.04 2.98 2.62 1lkdA1 TYR 161 HD2 -0.06 0.11 -0.02 -0.04 7.15 7.14 1lkdA1 TYR 161 HE2 0.22 -0.02 -0.04 -0.04 6.85 6.97 1lkdA1 THR 162 H 0.04 0.47 -0.32 -0.55 8.28 7.92 1lkdA1 THR 162 HA 0.04 0.27 0.64 -0.75 4.39 4.59 1lkdA1 THR 162 HB -0.02 -0.02 0.13 -0.04 4.32 4.38 1lkdA1 THR 162 HG23 -0.03 0.03 -0.12 -0.04 1.22 1.07 1lkdA1 ASP 163 H -0.05 0.42 0.10 -0.55 8.40 8.32 1lkdA1 ASP 163 HA -0.07 0.06 0.43 -0.75 4.63 4.29 1lkdA1 ASP 163 HB2 -0.06 0.16 0.17 -0.04 2.71 2.94 1lkdA1 ASP 163 HB3 -0.06 -0.04 0.06 -0.04 2.70 2.62 1lkdA1 VAL 164 H -0.24 0.35 -0.07 -0.55 8.24 7.72 1lkdA1 VAL 164 HA -0.19 0.19 0.83 -0.75 4.13 4.20 1lkdA1 VAL 164 HB -0.87 0.11 0.16 -0.04 2.12 1.48 1lkdA1 VAL 164 HG13 -0.30 -0.01 -0.16 -0.04 0.97 0.47 1lkdA1 VAL 164 HG23 -0.12 -0.00 0.01 -0.04 0.95 0.79 1lkdA1 LEU 165 H -0.39 0.35 0.03 -0.55 8.37 7.81 1lkdA1 LEU 165 HA -0.20 0.10 0.58 -0.75 4.35 4.08 1lkdA1 LEU 165 HB2 0.07 0.09 0.15 -0.04 1.64 1.91 1lkdA1 LEU 165 HB3 0.05 -0.06 0.08 -0.04 1.64 1.67 1lkdA1 LEU 165 HG -0.78 0.02 -0.10 -0.04 1.64 0.74 1lkdA1 LEU 165 HD13 0.27 -0.03 -0.08 -0.04 0.93 1.05 1lkdA1 LEU 165 HD23 -0.09 0.01 -0.16 -0.04 0.89 0.61 1lkdA1 GLY 166 H -0.11 0.19 -0.46 -0.55 8.43 7.50 1lkdA1 GLY 166 HA2 -0.11 0.13 0.27 -0.51 4.01 3.79 1lkdA1 GLY 166 HA3 -0.18 -0.00 0.45 -0.51 4.01 3.77 1lkdA1 PHE 167 H 0.18 0.44 -0.01 -0.55 8.34 8.40 1lkdA1 PHE 167 HA -0.18 0.13 0.48 -0.75 4.62 4.30 1lkdA1 PHE 167 HB2 -0.06 -0.01 -0.21 -0.04 3.15 2.82 1lkdA1 PHE 167 HB3 -0.14 -0.07 -0.17 -0.04 3.06 2.64 1lkdA1 PHE 167 HD2 -0.10 0.08 -0.24 -0.04 7.28 6.98 1lkdA1 PHE 167 HE2 -0.28 -0.06 -0.14 -0.04 7.38 6.86 1lkdA1 PHE 167 HZ -1.02 -0.05 -0.14 -0.04 7.32 6.07 1lkdA1 GLN 168 H -0.27 0.66 0.35 -0.55 8.47 8.66 1lkdA1 GLN 168 HA -0.11 0.14 0.92 -0.75 4.36 4.55 1lkdA1 GLN 168 HB2 -0.96 -0.01 0.06 -0.04 2.15 1.20 1lkdA1 GLN 168 HB3 -0.21 0.02 0.00 -0.04 2.02 1.79 1lkdA1 GLN 168 HG2 -0.20 0.16 -0.12 -0.04 2.40 2.20 1lkdA1 GLN 168 HG3 -0.10 -0.06 -0.05 -0.04 2.39 2.14 1lkdA1 GLN 168 HE21 -0.06 -0.08 -0.10 -0.04 6.97 6.68 1lkdA1 GLN 168 HE22 -0.10 0.32 -0.36 -0.04 7.69 7.50 1lkdA1 LEU 169 H -0.01 0.13 0.11 -0.55 8.37 8.06 1lkdA1 LEU 169 HA 0.05 0.08 0.56 -0.75 4.35 4.28 1lkdA1 LEU 169 HB2 0.06 -0.02 0.04 -0.04 1.64 1.68 1lkdA1 LEU 169 HB3 0.11 0.01 0.07 -0.04 1.64 1.78 1lkdA1 LEU 169 HG 0.21 0.03 -0.41 -0.04 1.64 1.43 1lkdA1 LEU 169 HD13 0.21 0.05 -0.02 -0.04 0.93 1.13 1lkdA1 LEU 169 HD23 0.15 -0.01 -0.11 -0.04 0.89 0.88 1lkdA1 SER 170 H 0.13 0.72 0.51 -0.55 8.46 9.28 1lkdA1 SER 170 HA 0.16 0.13 0.75 -0.75 4.49 4.78 1lkdA1 SER 170 HB2 -0.14 -0.07 0.15 -0.04 3.95 3.84 1lkdA1 SER 170 HB3 -0.61 -0.07 -0.02 -0.04 3.93 3.19 1lkdA1 ASP 171 H 0.26 0.27 0.36 -0.55 8.40 8.74 1lkdA1 ASP 171 HA 0.27 0.13 0.59 -0.75 4.63 4.87 1lkdA1 ASP 171 HB2 0.33 0.01 0.06 -0.04 2.71 3.07 1lkdA1 ASP 171 HB3 0.41 0.08 0.08 -0.04 2.70 3.24 1lkdA1 VAL 172 H 0.20 0.54 0.40 -0.55 8.24 8.83 1lkdA1 VAL 172 HA 0.16 0.32 1.15 -0.75 4.13 5.00 1lkdA1 VAL 172 HB 0.06 -0.03 0.11 -0.04 2.12 2.23 1lkdA1 VAL 172 HG13 -0.23 0.00 -0.15 -0.04 0.97 0.55 1lkdA1 VAL 172 HG23 0.20 -0.00 -0.16 -0.04 0.95 0.95 1lkdA1 ILE 173 H 0.12 0.60 0.33 -0.55 8.25 8.75 1lkdA1 ILE 173 HA 0.13 0.21 0.98 -0.75 4.18 4.74 1lkdA1 ILE 173 HB 0.24 -0.03 0.05 -0.04 1.89 2.11 1lkdA1 ILE 173 HG12 -0.04 0.05 -0.16 -0.04 1.49 1.30 1lkdA1 ILE 173 HG13 -0.04 -0.05 -0.43 -0.04 1.21 0.65 1lkdA1 ILE 173 HG23 0.07 -0.02 -0.54 -0.04 0.93 0.40 1lkdA1 ILE 173 HD13 -0.39 -0.03 -0.10 -0.04 0.88 0.31 1lkdA1 ASP 174 H 0.06 0.63 0.19 -0.55 8.40 8.73 1lkdA1 ASP 174 HA -0.01 0.07 0.60 -0.75 4.63 4.54 1lkdA1 ASP 174 HB2 0.03 0.03 0.19 -0.04 2.71 2.92 1lkdA1 ASP 174 HB3 0.02 0.03 -0.08 -0.04 2.70 2.63 1lkdA1 MET 175 H 0.05 0.63 0.24 -0.55 8.47 8.84 1lkdA1 MET 175 HA 0.06 0.01 0.42 -0.75 4.52 4.25 1lkdA1 MET 175 HB2 0.17 0.00 0.14 -0.04 2.15 2.42 1lkdA1 MET 175 HB3 0.09 0.03 -0.08 -0.04 2.03 2.02 1lkdA1 MET 175 HG2 0.12 0.12 0.01 -0.04 2.63 2.83 1lkdA1 MET 175 HG3 0.31 -0.04 -0.06 -0.04 2.56 2.72 1lkdA1 MET 175 HE3 0.24 -0.01 -0.10 -0.04 2.10 2.19 1lkdA1 LYS 176 H 0.03 0.16 0.21 -0.55 8.42 8.28 1lkdA1 LYS 176 HA 0.03 0.14 0.68 -0.75 4.32 4.41 1lkdA1 LYS 176 HB2 0.02 -0.04 0.23 -0.04 1.87 2.04 1lkdA1 LYS 176 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 1lkdA1 LYS 176 HG2 0.03 0.01 0.02 -0.04 1.46 1.48 1lkdA1 LYS 176 HG3 0.03 0.14 0.15 -0.04 1.46 1.74 1lkdA1 LYS 176 HD2 0.02 -0.02 0.08 -0.04 1.69 1.74 1lkdA1 LYS 176 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1lkdA1 LYS 176 HE2 0.02 -0.05 0.03 -0.04 2.99 2.95 1lkdA1 LYS 176 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 1lkdA1 MET 177 H 0.03 0.90 0.31 -0.55 8.47 9.16 1lkdA1 MET 177 HA 0.00 0.13 0.84 -0.75 4.52 4.74 1lkdA1 MET 177 HB2 0.04 -0.01 0.02 -0.04 2.15 2.16 1lkdA1 MET 177 HB3 0.02 -0.03 0.16 -0.04 2.03 2.14 1lkdA1 MET 177 HG2 -0.03 0.03 -0.13 -0.04 2.63 2.46 1lkdA1 MET 177 HG3 0.05 0.01 -0.53 -0.04 2.56 2.05 1lkdA1 MET 177 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1lkdA1 GLY 178 H 0.01 0.10 -0.14 -0.55 8.43 7.85 1lkdA1 GLY 178 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 1lkdA1 GLY 178 HA3 0.01 0.20 0.91 -0.51 4.01 4.62 1lkdA1 PRO 179 HA 0.01 0.08 0.41 -0.51 4.44 4.43 1lkdA1 PRO 179 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1lkdA1 PRO 179 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1lkdA1 PRO 179 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 1lkdA1 PRO 179 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 1lkdA1 PRO 179 HD2 0.01 0.12 0.20 -0.04 3.68 3.98 1lkdA1 PRO 179 HD3 0.01 0.11 0.21 -0.04 3.65 3.94 1lkdA1 ASP 180 H 0.01 0.06 -0.40 -0.55 8.40 7.53 1lkdA1 ASP 180 HA 0.01 0.23 0.88 -0.75 4.63 4.99 1lkdA1 ASP 180 HB2 0.01 0.01 0.00 -0.04 2.71 2.69 1lkdA1 ASP 180 HB3 0.01 0.01 0.15 -0.04 2.70 2.83 1lkdA1 VAL 181 H 0.02 0.56 -0.35 -0.55 8.24 7.92 1lkdA1 VAL 181 HA 0.02 0.16 0.93 -0.75 4.13 4.50 1lkdA1 VAL 181 HB 0.02 0.37 -0.03 -0.04 2.12 2.44 1lkdA1 VAL 181 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.82 1lkdA1 VAL 181 HG23 0.02 -0.04 -0.20 -0.04 0.95 0.68 1lkdA1 THR 182 H 0.03 0.28 0.06 -0.55 8.28 8.11 1lkdA1 THR 182 HA 0.04 0.28 0.84 -0.75 4.39 4.79 1lkdA1 THR 182 HB 0.02 -0.03 0.01 -0.04 4.32 4.28 1lkdA1 THR 182 HG23 0.02 -0.01 -0.36 -0.04 1.22 0.83 1lkdA1 VAL 183 H 0.06 0.62 0.20 -0.55 8.24 8.56 1lkdA1 VAL 183 HA 0.01 0.23 1.06 -0.75 4.13 4.67 1lkdA1 VAL 183 HB 0.06 0.05 -0.03 -0.04 2.12 2.15 1lkdA1 VAL 183 HG13 0.23 0.00 -0.03 -0.04 0.97 1.13 1lkdA1 VAL 183 HG23 -0.09 0.04 -0.07 -0.04 0.95 0.79 1lkdA1 PRO 184 HA -0.13 0.17 0.73 -0.51 4.44 4.70 1lkdA1 PRO 184 HB2 -0.58 0.02 -0.07 -0.04 2.28 1.61 1lkdA1 PRO 184 HB3 -0.12 0.03 0.01 -0.04 2.02 1.90 1lkdA1 PRO 184 HG2 -0.03 -0.05 0.14 -0.04 2.03 2.06 1lkdA1 PRO 184 HG3 0.04 0.04 0.06 -0.04 2.03 2.14 1lkdA1 PRO 184 HD2 -0.02 0.08 0.30 -0.04 3.68 4.00 1lkdA1 PRO 184 HD3 -0.01 0.20 0.14 -0.04 3.65 3.94 1lkdA1 ALA 185 H -0.17 0.60 0.40 -0.55 8.40 8.68 1lkdA1 ALA 185 HA -0.35 0.28 0.99 -0.75 4.34 4.52 1lkdA1 ALA 185 HB3 -0.08 -0.02 0.05 -0.04 1.41 1.32 1lkdA1 TYR 186 H -0.22 0.67 0.37 -0.55 8.29 8.56 1lkdA1 TYR 186 HA 0.01 0.22 1.02 -0.75 4.56 5.06 1lkdA1 TYR 186 HB2 -0.16 -0.06 0.16 -0.04 3.06 2.96 1lkdA1 TYR 186 HB3 -0.06 0.05 -0.01 -0.04 2.98 2.91 1lkdA1 TYR 186 HD2 -0.04 0.07 -0.05 -0.04 7.15 7.09 1lkdA1 TYR 186 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.68 1lkdA1 PHE 187 H 0.29 0.62 0.38 -0.55 8.34 9.08 1lkdA1 PHE 187 HA -0.15 0.17 1.06 -0.75 4.62 4.95 1lkdA1 PHE 187 HB2 -0.04 -0.06 0.16 -0.04 3.15 3.17 1lkdA1 PHE 187 HB3 -0.29 0.05 -0.04 -0.04 3.06 2.74 1lkdA1 PHE 187 HD2 -0.90 0.11 -0.15 -0.04 7.28 6.30 1lkdA1 PHE 187 HE2 -0.23 0.00 -0.15 -0.04 7.38 6.97 1lkdA1 PHE 187 HZ -0.12 0.01 -0.14 -0.04 7.32 7.03 1lkdA1 LEU 188 H -0.04 0.76 0.43 -0.55 8.37 8.98 1lkdA1 LEU 188 HA 0.01 0.25 1.16 -0.75 4.35 5.03 1lkdA1 LEU 188 HB2 -0.15 -0.08 -0.00 -0.04 1.64 1.37 1lkdA1 LEU 188 HB3 0.02 0.08 -0.16 -0.04 1.64 1.54 1lkdA1 LEU 188 HG -0.11 -0.03 -0.32 -0.04 1.64 1.13 1lkdA1 LEU 188 HD13 -0.22 -0.01 -0.23 -0.04 0.93 0.44 1lkdA1 LEU 188 HD23 0.00 0.01 -0.37 -0.04 0.89 0.49 1lkdA1 HIS 189 H -0.25 0.75 0.37 -0.55 8.41 8.74 1lkdA1 HIS 189 HA 0.03 -0.03 1.02 -0.75 4.63 4.91 1lkdA1 HIS 189 HB2 -0.13 0.08 0.07 -0.04 3.26 3.25 1lkdA1 HIS 189 HB3 -0.22 0.29 -0.11 -0.04 3.20 3.12 1lkdA1 HIS 189 HD2 -0.12 -0.01 -0.27 -0.04 6.97 6.53 1lkdA1 HIS 189 HE1 -0.09 0.14 -0.25 -0.04 7.75 7.51 1lkdA1 CYS 190 H 0.05 0.03 0.17 -0.55 8.50 8.20 1lkdA1 CYS 190 HA -0.23 0.21 0.70 -0.75 4.58 4.50 1lkdA1 CYS 190 HB2 -0.46 0.21 0.01 -0.04 2.97 2.69 1lkdA1 CYS 190 HB3 -0.90 -0.03 -0.18 -0.04 2.97 1.82 1lkdA1 ASN 191 H 0.04 0.07 0.18 -0.55 8.53 8.28 1lkdA1 ASN 191 HA -0.02 0.13 0.43 -0.75 4.76 4.55 1lkdA1 ASN 191 HB2 -0.02 -0.18 0.30 -0.04 2.88 2.93 1lkdA1 ASN 191 HB3 -0.04 0.42 0.20 -0.04 2.79 3.33 1lkdA1 ASN 191 HD21 0.02 -0.06 -0.00 -0.04 7.03 6.95 1lkdA1 ASN 191 HD22 -0.01 0.71 0.25 -0.04 7.74 8.64 1lkdA1 GLU 192 H -0.04 0.16 0.13 -0.55 8.60 8.31 1lkdA1 GLU 192 HA -0.12 0.27 0.47 -0.75 4.29 4.15 1lkdA1 GLU 192 HB2 -0.04 -0.03 0.06 -0.04 2.09 2.04 1lkdA1 GLU 192 HB3 -0.06 -0.05 0.08 -0.04 1.99 1.92 1lkdA1 GLU 192 HG2 -0.05 0.14 0.10 -0.04 2.34 2.49 1lkdA1 GLU 192 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.33 1lkdA1 ARG 193 H -0.04 0.04 -0.26 -0.55 8.46 7.66 1lkdA1 ARG 193 HA -0.04 0.04 0.41 -0.75 4.34 3.99 1lkdA1 ARG 193 HB2 -0.01 0.03 0.09 -0.04 1.90 1.98 1lkdA1 ARG 193 HB3 -0.00 -0.05 -0.07 -0.04 1.80 1.64 1lkdA1 ARG 193 HG2 -0.03 -0.09 -0.18 -0.04 1.67 1.33 1lkdA1 ARG 193 HG3 -0.01 -0.04 -0.02 -0.04 1.67 1.55 1lkdA1 ARG 193 HD2 0.03 0.03 -0.04 -0.04 3.22 3.20 1lkdA1 ARG 193 HD3 0.04 -0.08 -0.12 -0.04 3.22 3.02 1lkdA1 HIS 194 H -0.01 0.20 0.18 -0.55 8.41 8.23 1lkdA1 HIS 194 HA -0.38 0.05 0.23 -0.75 4.63 3.78 1lkdA1 HIS 194 HB2 -0.20 0.24 0.09 -0.04 3.26 3.36 1lkdA1 HIS 194 HB3 -0.06 -0.12 0.06 -0.04 3.20 3.04 1lkdA1 HIS 194 HD2 -0.51 0.10 -0.15 -0.04 6.97 6.36 1lkdA1 HIS 194 HE1 -0.31 -0.07 -0.22 -0.04 7.75 7.11 1lkdA1 HIS 195 H -0.04 0.15 -0.29 -0.55 8.41 7.69 1lkdA1 HIS 195 HA -0.02 0.27 0.23 -0.75 4.63 4.36 1lkdA1 HIS 195 HB2 0.00 0.05 0.05 -0.04 3.26 3.32 1lkdA1 HIS 195 HB3 0.05 0.05 -0.24 -0.04 3.20 3.02 1lkdA1 HIS 195 HD2 -0.33 -0.01 -0.44 -0.04 6.97 6.15 1lkdA1 HIS 195 HE1 -0.15 -0.07 -0.15 -0.04 7.75 7.33 1lkdA1 THR 196 H 0.11 0.61 0.40 -0.55 8.28 8.86 1lkdA1 THR 196 HA 0.07 0.30 0.88 -0.75 4.39 4.88 1lkdA1 THR 196 HB 0.28 0.02 0.08 -0.04 4.32 4.66 1lkdA1 THR 196 HG23 0.21 0.01 0.05 -0.04 1.22 1.44 1lkdA1 LEU 197 H -0.01 0.34 0.29 -0.55 8.37 8.44 1lkdA1 LEU 197 HA -0.35 0.24 0.93 -0.75 4.35 4.43 1lkdA1 LEU 197 HB2 -0.62 0.05 -0.14 -0.04 1.64 0.89 1lkdA1 LEU 197 HB3 -0.70 -0.03 0.00 -0.04 1.64 0.87 1lkdA1 LEU 197 HG -0.55 0.02 -0.31 -0.04 1.64 0.76 1lkdA1 LEU 197 HD13 -0.57 0.02 0.09 -0.04 0.93 0.42 1lkdA1 LEU 197 HD23 -1.41 -0.01 -0.11 -0.04 0.89 -0.68 1lkdA1 ALA 198 H -0.21 0.49 0.46 -0.55 8.40 8.59 1lkdA1 ALA 198 HA -0.43 0.39 1.13 -0.75 4.34 4.68 1lkdA1 ALA 198 HB3 -0.52 -0.04 -0.03 -0.04 1.41 0.79 1lkdA1 ILE 199 H -0.31 0.55 0.38 -0.55 8.25 8.32 1lkdA1 ILE 199 HA -0.15 0.35 1.06 -0.75 4.18 4.68 1lkdA1 ILE 199 HB -0.01 -0.05 0.11 -0.04 1.89 1.89 1lkdA1 ILE 199 HG12 -0.20 0.06 -0.08 -0.04 1.49 1.23 1lkdA1 ILE 199 HG13 -0.28 -0.07 -0.55 -0.04 1.21 0.27 1lkdA1 ILE 199 HG23 -0.00 -0.00 -0.11 -0.04 0.93 0.78 1lkdA1 ILE 199 HD13 -0.12 -0.02 -0.23 -0.04 0.88 0.47 1lkdA1 ALA 200 H -0.23 0.62 0.35 -0.55 8.40 8.59 1lkdA1 ALA 200 HA -0.30 0.20 0.70 -0.75 4.34 4.18 1lkdA1 ALA 200 HB3 -1.10 0.01 -0.11 -0.04 1.41 0.16 1lkdA1 ALA 201 H -0.30 0.23 0.09 -0.55 8.40 7.87 1lkdA1 ALA 201 HA -0.16 0.44 0.94 -0.75 4.34 4.81 1lkdA1 ALA 201 HB3 -0.07 -0.04 0.13 -0.04 1.41 1.38 1lkdA1 PHE 202 H -0.12 0.20 -0.05 -0.55 8.34 7.82 1lkdA1 PHE 202 HA -0.00 0.19 0.69 -0.75 4.62 4.74 1lkdA1 PHE 202 HB2 0.04 -0.03 -0.03 -0.04 3.15 3.09 1lkdA1 PHE 202 HB3 0.04 0.07 -0.07 -0.04 3.06 3.06 1lkdA1 PHE 202 HD2 0.01 0.06 -0.15 -0.04 7.28 7.15 1lkdA1 PHE 202 HE2 -0.10 -0.00 -0.15 -0.04 7.38 7.09 1lkdA1 PHE 202 HZ -0.09 -0.02 -0.14 -0.04 7.32 7.03 1lkdA1 PRO 203 HA 0.06 0.15 0.53 -0.51 4.44 4.67 1lkdA1 PRO 203 HB2 0.04 0.02 0.18 -0.04 2.28 2.48 1lkdA1 PRO 203 HB3 0.05 0.03 0.08 -0.04 2.02 2.14 1lkdA1 PRO 203 HG2 0.05 0.02 0.08 -0.04 2.03 2.13 1lkdA1 PRO 203 HG3 0.05 0.04 0.08 -0.04 2.03 2.15 1lkdA1 PRO 203 HD2 0.15 0.05 0.13 -0.04 3.68 3.97 1lkdA1 PRO 203 HD3 0.14 0.17 0.15 -0.04 3.65 4.08 1lkdA1 LEU 204 H 0.10 0.52 -0.14 -0.55 8.37 8.30 1lkdA1 LEU 204 HA 0.06 0.23 0.88 -0.75 4.35 4.76 1lkdA1 LEU 204 HB2 0.14 0.02 -0.05 -0.04 1.64 1.71 1lkdA1 LEU 204 HB3 0.09 0.02 -0.02 -0.04 1.64 1.69 1lkdA1 LEU 204 HG 0.18 -0.12 -0.41 -0.04 1.64 1.25 1lkdA1 LEU 204 HD13 0.31 -0.00 -0.09 -0.04 0.93 1.10 1lkdA1 LEU 204 HD23 0.05 0.06 -0.09 -0.04 0.89 0.87 1lkdA1 PRO 205 HA 0.03 0.14 0.55 -0.51 4.44 4.65 1lkdA1 PRO 205 HB2 0.02 0.02 0.20 -0.04 2.28 2.48 1lkdA1 PRO 205 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 1lkdA1 PRO 205 HG2 0.03 0.07 -0.05 -0.04 2.03 2.03 1lkdA1 PRO 205 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 1lkdA1 PRO 205 HD2 0.04 0.09 0.17 -0.04 3.68 3.93 1lkdA1 PRO 205 HD3 0.03 0.17 0.14 -0.04 3.65 3.95 1lkdA1 LYS 206 H 0.06 0.15 -0.59 -0.55 8.42 7.49 1lkdA1 LYS 206 HA 0.04 0.22 0.92 -0.75 4.32 4.75 1lkdA1 LYS 206 HB2 0.07 0.06 -0.01 -0.04 1.87 1.96 1lkdA1 LYS 206 HB3 0.07 -0.17 0.18 -0.04 1.79 1.83 1lkdA1 LYS 206 HG2 0.04 -0.10 -0.34 -0.04 1.46 1.01 1lkdA1 LYS 206 HG3 0.05 -0.00 -0.01 -0.04 1.46 1.46 1lkdA1 LYS 206 HD2 0.06 -0.03 0.19 -0.04 1.69 1.87 1lkdA1 LYS 206 HD3 0.04 0.12 0.12 -0.04 1.68 1.92 1lkdA1 LYS 206 HE2 0.03 -0.11 0.02 -0.04 2.99 2.89 1lkdA1 LYS 206 HE3 0.05 0.04 0.16 -0.04 2.99 3.19 1lkdA1 ARG 207 H 0.03 0.11 0.19 -0.55 8.46 8.25 1lkdA1 ARG 207 HA 0.03 0.20 0.56 -0.75 4.34 4.38 1lkdA1 ARG 207 HB2 -0.02 -0.10 0.18 -0.04 1.90 1.92 1lkdA1 ARG 207 HB3 -0.02 -0.03 0.05 -0.04 1.80 1.76 1lkdA1 ARG 207 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 1lkdA1 ARG 207 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 1lkdA1 ARG 207 HD2 -0.03 0.06 0.07 -0.04 3.22 3.28 1lkdA1 ARG 207 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.11 1lkdA1 ILE 208 H 0.07 0.11 -0.02 -0.55 8.25 7.86 1lkdA1 ILE 208 HA 0.13 0.28 1.10 -0.75 4.18 4.93 1lkdA1 ILE 208 HB 0.16 -0.01 0.04 -0.04 1.89 2.05 1lkdA1 ILE 208 HG12 0.08 -0.15 -0.00 -0.04 1.49 1.38 1lkdA1 ILE 208 HG13 0.19 0.05 -0.34 -0.04 1.21 1.07 1lkdA1 ILE 208 HG23 -0.22 -0.02 -0.28 -0.04 0.93 0.37 1lkdA1 ILE 208 HD13 0.24 0.01 -0.24 -0.04 0.88 0.84 1lkdA1 HIS 209 H 0.29 0.42 0.25 -0.55 8.41 8.83 1lkdA1 HIS 209 HA 0.17 0.13 0.60 -0.75 4.63 4.77 1lkdA1 HIS 209 HB2 0.31 0.02 0.01 -0.04 3.26 3.56 1lkdA1 HIS 209 HB3 0.28 -0.06 0.11 -0.04 3.20 3.48 1lkdA1 HIS 209 HD2 -0.06 0.02 -0.06 -0.04 6.97 6.82 1lkdA1 HIS 209 HE1 -0.21 -0.02 -0.16 -0.04 7.75 7.32 1lkdA1 HIS 210 H 0.21 0.11 0.19 -0.55 8.41 8.38 1lkdA1 HIS 210 HA 0.21 0.33 0.48 -0.75 4.63 4.90 1lkdA1 HIS 210 HB2 0.12 0.06 -0.34 -0.04 3.26 3.05 1lkdA1 HIS 210 HB3 0.20 0.06 -0.34 -0.04 3.20 3.08 1lkdA1 HIS 210 HD2 0.14 0.09 -0.58 -0.04 6.97 6.57 1lkdA1 HIS 210 HE1 0.33 0.00 -0.19 -0.04 7.75 7.84 1lkdA1 PHE 211 H 0.14 0.44 0.30 -0.55 8.34 8.67 1lkdA1 PHE 211 HA 0.23 0.17 1.03 -0.75 4.62 5.30 1lkdA1 PHE 211 HB2 0.26 0.09 0.09 -0.04 3.15 3.54 1lkdA1 PHE 211 HB3 0.31 -0.06 -0.00 -0.04 3.06 3.27 1lkdA1 PHE 211 HD2 0.23 0.04 -0.16 -0.04 7.28 7.36 1lkdA1 PHE 211 HE2 0.08 0.01 -0.16 -0.04 7.38 7.26 1lkdA1 PHE 211 HZ 0.08 -0.01 -0.13 -0.04 7.32 7.22 1lkdA1 MET 212 H 0.09 0.75 0.37 -0.55 8.47 9.12 1lkdA1 MET 212 HA -0.15 0.28 1.16 -0.75 4.52 5.06 1lkdA1 MET 212 HB2 -0.34 -0.06 -0.24 -0.04 2.15 1.47 1lkdA1 MET 212 HB3 -1.05 -0.10 0.03 -0.04 2.03 0.87 1lkdA1 MET 212 HG2 -0.16 0.09 -0.19 -0.04 2.63 2.33 1lkdA1 MET 212 HG3 -0.08 -0.07 -0.21 -0.04 2.56 2.16 1lkdA1 MET 212 HE3 -0.06 -0.03 -0.15 -0.04 2.10 1.82 1lkdA1 LEU 213 H -0.08 0.64 0.40 -0.55 8.37 8.78 1lkdA1 LEU 213 HA 0.07 0.28 1.00 -0.75 4.35 4.95 1lkdA1 LEU 213 HB2 0.13 -0.02 0.13 -0.04 1.64 1.84 1lkdA1 LEU 213 HB3 0.25 0.04 0.04 -0.04 1.64 1.93 1lkdA1 LEU 213 HG 0.31 -0.08 -0.26 -0.04 1.64 1.58 1lkdA1 LEU 213 HD13 0.25 -0.01 -0.09 -0.04 0.93 1.04 1lkdA1 LEU 213 HD23 0.18 0.06 -0.03 -0.04 0.89 1.05 1lkdA1 GLU 214 H 0.06 0.33 0.26 -0.55 8.60 8.70 1lkdA1 GLU 214 HA -0.10 0.22 1.12 -0.75 4.29 4.78 1lkdA1 GLU 214 HB2 -0.01 -0.06 -0.03 -0.04 2.09 1.95 1lkdA1 GLU 214 HB3 0.02 0.11 0.18 -0.04 1.99 2.26 1lkdA1 GLU 214 HG2 0.02 0.05 -0.11 -0.04 2.34 2.26 1lkdA1 GLU 214 HG3 0.01 0.06 0.00 -0.04 2.34 2.37 1lkdA1 VAL 215 H -0.09 0.72 0.45 -0.55 8.24 8.77 1lkdA1 VAL 215 HA -0.23 0.23 1.18 -0.75 4.13 4.56 1lkdA1 VAL 215 HB -0.21 -0.20 0.21 -0.04 2.12 1.89 1lkdA1 VAL 215 HG13 -0.82 0.03 -0.11 -0.04 0.97 0.04 1lkdA1 VAL 215 HG23 -0.12 0.02 -0.06 -0.04 0.95 0.75 1lkdA1 ALA 216 H -0.06 0.49 0.26 -0.55 8.40 8.55 1lkdA1 ALA 216 HA 0.19 0.14 0.52 -0.75 4.34 4.43 1lkdA1 ALA 216 HB3 0.06 -0.01 -0.05 -0.04 1.41 1.37 1lkdA1 SER 217 H -0.03 0.12 0.02 -0.55 8.46 8.02 1lkdA1 SER 217 HA -0.30 0.31 0.91 -0.75 4.49 4.65 1lkdA1 SER 217 HB2 -0.21 -0.01 0.16 -0.04 3.95 3.85 1lkdA1 SER 217 HB3 -0.04 0.15 -0.14 -0.04 3.93 3.86 1lkdA1 LEU 218 H -1.25 0.24 0.17 -0.55 8.37 6.99 1lkdA1 LEU 218 HA -0.96 0.15 0.46 -0.75 4.35 3.25 1lkdA1 LEU 218 HB2 -1.96 0.09 0.12 -0.04 1.64 -0.16 1lkdA1 LEU 218 HB3 -0.74 -0.02 0.14 -0.04 1.64 0.99 1lkdA1 LEU 218 HG -0.31 -0.03 -0.22 -0.04 1.64 1.03 1lkdA1 LEU 218 HD13 -0.08 0.01 0.03 -0.04 0.93 0.85 1lkdA1 LEU 218 HD23 -0.17 0.02 -0.01 -0.04 0.89 0.68 1lkdA1 ASP 219 H -0.33 0.11 -0.07 -0.55 8.40 7.55 1lkdA1 ASP 219 HA -0.28 0.09 0.41 -0.75 4.63 4.09 1lkdA1 ASP 219 HB2 -0.03 -0.03 0.05 -0.04 2.71 2.66 1lkdA1 ASP 219 HB3 0.10 0.09 -0.01 -0.04 2.70 2.84 1lkdA1 ASP 220 H -0.09 0.04 -0.39 -0.55 8.40 7.40 1lkdA1 ASP 220 HA 0.17 0.17 0.45 -0.75 4.63 4.66 1lkdA1 ASP 220 HB2 -0.03 0.17 0.14 -0.04 2.71 2.94 1lkdA1 ASP 220 HB3 0.04 0.13 0.06 -0.04 2.70 2.89 1lkdA1 VAL 221 H 0.01 0.24 -0.27 -0.55 8.24 7.67 1lkdA1 VAL 221 HA 0.56 0.09 0.42 -0.75 4.13 4.45 1lkdA1 VAL 221 HB 0.10 0.09 0.14 -0.04 2.12 2.41 1lkdA1 VAL 221 HG13 0.46 0.01 -0.10 -0.04 0.97 1.30 1lkdA1 VAL 221 HG23 0.19 0.03 -0.08 -0.04 0.95 1.05 1lkdA1 GLY 222 H -0.06 0.54 0.03 -0.55 8.43 8.40 1lkdA1 GLY 222 HA2 -0.09 0.00 0.38 -0.51 4.01 3.79 1lkdA1 GLY 222 HA3 -0.22 0.01 0.31 -0.51 4.01 3.60 1lkdA1 PHE 223 H -0.01 0.69 -0.07 -0.55 8.34 8.40 1lkdA1 PHE 223 HA -0.01 0.00 0.49 -0.75 4.62 4.35 1lkdA1 PHE 223 HB2 0.01 0.15 0.16 -0.04 3.15 3.43 1lkdA1 PHE 223 HB3 -0.01 0.01 0.02 -0.04 3.06 3.04 1lkdA1 PHE 223 HD2 -0.02 0.02 -0.04 -0.04 7.28 7.20 1lkdA1 PHE 223 HE2 -0.03 -0.04 -0.02 -0.04 7.38 7.25 1lkdA1 PHE 223 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.22 1lkdA1 ALA 224 H 0.19 0.45 -0.16 -0.55 8.40 8.34 1lkdA1 ALA 224 HA -0.02 0.12 0.45 -0.75 4.34 4.13 1lkdA1 ALA 224 HB3 -0.13 0.03 0.11 -0.04 1.41 1.38 1lkdA1 PHE 225 H 0.04 0.57 -0.20 -0.55 8.34 8.20 1lkdA1 PHE 225 HA -1.23 -0.01 0.37 -0.75 4.62 2.99 1lkdA1 PHE 225 HB2 -0.64 0.06 0.10 -0.04 3.15 2.63 1lkdA1 PHE 225 HB3 -0.29 0.16 0.17 -0.04 3.06 3.05 1lkdA1 PHE 225 HD2 -0.46 0.03 -0.18 -0.04 7.28 6.63 1lkdA1 PHE 225 HE2 -0.05 0.03 0.04 -0.04 7.38 7.36 1lkdA1 PHE 225 HZ -0.05 -0.00 -0.01 -0.04 7.32 7.22 1lkdA1 ASP 226 H 0.07 0.43 -0.18 -0.55 8.40 8.17 1lkdA1 ASP 226 HA 0.07 -0.02 0.42 -0.75 4.63 4.35 1lkdA1 ASP 226 HB2 0.08 0.16 0.20 -0.04 2.71 3.11 1lkdA1 ASP 226 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 1lkdA1 ARG 227 H -0.02 0.50 -0.12 -0.55 8.46 8.26 1lkdA1 ARG 227 HA -0.03 0.00 0.46 -0.75 4.34 4.02 1lkdA1 ARG 227 HB2 -0.07 0.15 0.21 -0.04 1.90 2.15 1lkdA1 ARG 227 HB3 -0.06 -0.02 0.07 -0.04 1.80 1.75 1lkdA1 ARG 227 HG2 -0.00 -0.11 0.06 -0.04 1.67 1.58 1lkdA1 ARG 227 HG3 0.03 0.18 0.06 -0.04 1.67 1.90 1lkdA1 ARG 227 HD2 -0.04 0.11 0.11 -0.04 3.22 3.36 1lkdA1 ARG 227 HD3 -0.03 -0.15 0.03 -0.04 3.22 3.03 1lkdA1 VAL 228 H -0.16 0.59 -0.17 -0.55 8.24 7.95 1lkdA1 VAL 228 HA -0.06 0.06 0.46 -0.75 4.13 3.84 1lkdA1 VAL 228 HB -0.31 0.11 0.09 -0.04 2.12 1.96 1lkdA1 VAL 228 HG13 0.01 -0.05 -0.23 -0.04 0.97 0.66 1lkdA1 VAL 228 HG23 -0.06 0.05 -0.07 -0.04 0.95 0.83 1lkdA1 ASP 229 H -0.26 0.67 -0.02 -0.55 8.40 8.25 1lkdA1 ASP 229 HA -0.19 -0.12 0.47 -0.75 4.63 4.03 1lkdA1 ASP 229 HB2 -0.42 0.12 0.12 -0.04 2.71 2.48 1lkdA1 ASP 229 HB3 -0.06 0.07 0.11 -0.04 2.70 2.78 1lkdA1 ALA 230 H -0.06 0.47 -0.36 -0.55 8.40 7.90 1lkdA1 ALA 230 HA -0.02 -0.00 0.39 -0.75 4.34 3.95 1lkdA1 ALA 230 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 1lkdA1 ASP 231 H -0.05 0.31 -0.48 -0.55 8.40 7.64 1lkdA1 ASP 231 HA -0.02 0.16 0.80 -0.75 4.63 4.81 1lkdA1 ASP 231 HB2 -0.01 0.08 0.08 -0.04 2.71 2.82 1lkdA1 ASP 231 HB3 -0.02 -0.04 0.13 -0.04 2.70 2.73 1lkdA1 GLY 232 H -0.05 0.49 -0.33 -0.55 8.43 7.99 1lkdA1 GLY 232 HA2 -0.05 0.02 0.36 -0.51 4.01 3.82 1lkdA1 GLY 232 HA3 -0.04 0.03 0.41 -0.51 4.01 3.91 1lkdA1 LEU 233 H -0.07 0.35 -0.10 -0.55 8.37 8.00 1lkdA1 LEU 233 HA -0.06 0.25 0.80 -0.75 4.35 4.59 1lkdA1 LEU 233 HB2 0.00 0.02 0.02 -0.04 1.64 1.64 1lkdA1 LEU 233 HB3 -0.04 -0.05 0.17 -0.04 1.64 1.68 1lkdA1 LEU 233 HG -0.04 0.10 -0.29 -0.04 1.64 1.37 1lkdA1 LEU 233 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.88 1lkdA1 LEU 233 HD23 -0.10 0.03 -0.08 -0.04 0.89 0.69 1lkdA1 ILE 234 H -0.12 0.05 -0.17 -0.55 8.25 7.45 1lkdA1 ILE 234 HA -0.07 0.09 0.59 -0.75 4.18 4.04 1lkdA1 ILE 234 HB -0.17 0.02 0.04 -0.04 1.89 1.74 1lkdA1 ILE 234 HG12 -0.42 -0.09 -0.11 -0.04 1.49 0.83 1lkdA1 ILE 234 HG13 -0.96 -0.01 0.02 -0.04 1.21 0.21 1lkdA1 ILE 234 HG23 -0.08 0.00 -0.18 -0.04 0.93 0.64 1lkdA1 ILE 234 HD13 -1.00 0.04 0.01 -0.04 0.88 -0.11 1lkdA1 THR 235 H 0.09 0.57 0.35 -0.55 8.28 8.74 1lkdA1 THR 235 HA 0.01 0.25 0.91 -0.75 4.39 4.80 1lkdA1 THR 235 HB -0.00 -0.05 0.01 -0.04 4.32 4.24 1lkdA1 THR 235 HG23 -0.02 0.05 -0.18 -0.04 1.22 1.03 1lkdA1 SER 236 H 0.18 0.31 0.24 -0.55 8.46 8.64 1lkdA1 SER 236 HA 0.14 0.31 0.65 -0.75 4.49 4.84 1lkdA1 SER 236 HB2 0.03 0.05 -0.30 -0.04 3.95 3.69 1lkdA1 SER 236 HB3 0.41 -0.22 0.02 -0.04 3.93 4.10 1lkdA1 THR 237 H 0.21 0.47 0.13 -0.55 8.28 8.54 1lkdA1 THR 237 HA 0.47 0.10 0.52 -0.75 4.39 4.73 1lkdA1 THR 237 HB 0.12 -0.01 0.18 -0.04 4.32 4.56 1lkdA1 THR 237 HG23 0.15 0.07 0.00 -0.04 1.22 1.40 1lkdA1 LEU 238 H 0.03 0.08 0.19 -0.55 8.37 8.13 1lkdA1 LEU 238 HA 0.25 0.30 0.51 -0.75 4.35 4.65 1lkdA1 LEU 238 HB2 0.03 -0.06 0.13 -0.04 1.64 1.70 1lkdA1 LEU 238 HB3 0.14 0.03 0.00 -0.04 1.64 1.77 1lkdA1 LEU 238 HG -0.50 -0.03 0.08 -0.04 1.64 1.14 1lkdA1 LEU 238 HD13 -0.20 -0.00 -0.01 -0.04 0.93 0.68 1lkdA1 LEU 238 HD23 0.26 0.02 -0.15 -0.04 0.89 0.99 1lkdA1 GLY 239 H -0.27 0.56 0.46 -0.55 8.43 8.64 1lkdA1 GLY 239 HA2 -0.78 0.05 0.46 -0.51 4.01 3.23 1lkdA1 GLY 239 HA3 -1.15 0.05 0.36 -0.51 4.01 2.76 1lkdA1 ARG 240 H -1.51 0.43 0.25 -0.55 8.46 7.08 1lkdA1 ARG 240 HA -0.58 0.44 1.08 -0.75 4.34 4.53 1lkdA1 ARG 240 HB2 -1.12 -0.04 -0.11 -0.04 1.90 0.59 1lkdA1 ARG 240 HB3 -1.09 -0.11 0.03 -0.04 1.80 0.58 1lkdA1 ARG 240 HG2 -0.21 -0.00 -0.29 -0.04 1.67 1.13 1lkdA1 ARG 240 HG3 -0.19 0.07 -0.50 -0.04 1.67 1.01 1lkdA1 ARG 240 HD2 -0.16 -0.07 -0.10 -0.04 3.22 2.84 1lkdA1 ARG 240 HD3 -0.11 0.08 -0.04 -0.04 3.22 3.10 1lkdA1 HIS 241 H -0.13 0.49 0.14 -0.55 8.41 8.37 1lkdA1 HIS 241 HA -0.03 0.28 0.73 -0.75 4.63 4.86 1lkdA1 HIS 241 HB2 -0.05 -0.22 0.11 -0.04 3.26 3.07 1lkdA1 HIS 241 HB3 -0.13 -0.15 0.09 -0.04 3.20 2.97 1lkdA1 HIS 241 HD2 0.09 -0.05 -0.11 -0.04 6.97 6.86 1lkdA1 HIS 241 HE1 -0.03 0.02 -0.17 -0.04 7.75 7.52 1lkdA1 THR 242 H -0.01 0.44 -0.06 -0.55 8.28 8.10 1lkdA1 THR 242 HA 0.04 0.13 0.38 -0.75 4.39 4.18 1lkdA1 THR 242 HB -0.01 0.03 -0.07 -0.04 4.32 4.23 1lkdA1 THR 242 HG23 0.02 -0.04 -0.39 -0.04 1.22 0.78 1lkdA1 ASN 243 H -0.31 0.00 -0.12 -0.55 8.53 7.55 1lkdA1 ASN 243 HA -0.11 0.31 0.75 -0.75 4.76 4.95 1lkdA1 ASN 243 HB2 -0.15 0.08 -0.13 -0.04 2.88 2.63 1lkdA1 ASN 243 HB3 -0.62 0.03 -0.11 -0.04 2.79 2.05 1lkdA1 ASN 243 HD21 -2.24 -0.00 -0.13 -0.04 7.03 4.61 1lkdA1 ASN 243 HD22 -1.07 0.04 -0.18 -0.04 7.74 6.50 1lkdA1 ASP 244 H -0.39 -0.01 -0.04 -0.55 8.40 7.41 1lkdA1 ASP 244 HA -0.59 0.35 0.79 -0.75 4.63 4.43 1lkdA1 ASP 244 HB2 -0.19 0.09 0.11 -0.04 2.71 2.68 1lkdA1 ASP 244 HB3 -0.73 0.01 -0.06 -0.04 2.70 1.87 1lkdA1 HIS 245 H 0.05 0.07 -0.45 -0.55 8.41 7.53 1lkdA1 HIS 245 HA -0.08 0.32 0.23 -0.75 4.63 4.34 1lkdA1 HIS 245 HB2 -0.06 0.07 -0.07 -0.04 3.26 3.16 1lkdA1 HIS 245 HB3 -0.06 -0.01 0.15 -0.04 3.20 3.24 1lkdA1 HIS 245 HD2 0.02 -0.04 -0.06 -0.04 6.97 6.85 1lkdA1 HIS 245 HE1 0.06 0.11 0.03 -0.04 7.75 7.91 1lkdA1 MET 246 H 0.07 -0.11 -0.37 -0.55 8.47 7.51 1lkdA1 MET 246 HA -0.05 0.21 0.31 -0.75 4.52 4.24 1lkdA1 MET 246 HB2 0.06 0.02 -0.10 -0.04 2.15 2.08 1lkdA1 MET 246 HB3 0.24 -0.09 -0.07 -0.04 2.03 2.07 1lkdA1 MET 246 HG2 0.10 -0.02 -0.26 -0.04 2.63 2.42 1lkdA1 MET 246 HG3 0.06 0.12 -0.29 -0.04 2.56 2.41 1lkdA1 MET 246 HE3 0.03 0.02 -0.16 -0.04 2.10 1.95 1lkdA1 VAL 247 H 0.02 0.68 0.32 -0.55 8.24 8.71 1lkdA1 VAL 247 HA -0.19 0.30 0.96 -0.75 4.13 4.45 1lkdA1 VAL 247 HB 0.47 -0.02 0.25 -0.04 2.12 2.78 1lkdA1 VAL 247 HG13 0.24 -0.02 -0.09 -0.04 0.97 1.06 1lkdA1 VAL 247 HG23 0.16 0.02 -0.02 -0.04 0.95 1.07 1lkdA1 SER 248 H -0.04 0.65 0.39 -0.55 8.46 8.92 1lkdA1 SER 248 HA 0.15 0.22 0.89 -0.75 4.49 5.00 1lkdA1 SER 248 HB2 -0.17 0.02 -0.14 -0.04 3.95 3.63 1lkdA1 SER 248 HB3 0.02 -0.11 -0.47 -0.04 3.93 3.33 1lkdA1 PHE 249 H -0.21 0.44 0.35 -0.55 8.34 8.36 1lkdA1 PHE 249 HA 0.30 0.23 0.58 -0.75 4.62 4.98 1lkdA1 PHE 249 HB2 0.37 0.24 0.13 -0.04 3.15 3.85 1lkdA1 PHE 249 HB3 0.40 -0.10 -0.13 -0.04 3.06 3.19 1lkdA1 PHE 249 HD2 0.12 0.05 -0.17 -0.04 7.28 7.24 1lkdA1 PHE 249 HE2 -0.01 0.03 -0.11 -0.04 7.38 7.25 1lkdA1 PHE 249 HZ -0.34 0.06 -0.29 -0.04 7.32 6.71 1lkdA1 TYR 250 H 0.49 0.30 0.25 -0.55 8.29 8.77 1lkdA1 TYR 250 HA -0.12 0.36 1.15 -0.75 4.56 5.19 1lkdA1 TYR 250 HB2 0.02 -0.07 -0.03 -0.04 3.06 2.94 1lkdA1 TYR 250 HB3 -0.05 0.06 -0.00 -0.04 2.98 2.95 1lkdA1 TYR 250 HD2 -0.16 0.00 -0.24 -0.04 7.15 6.71 1lkdA1 TYR 250 HE2 -0.95 -0.01 -0.24 -0.04 6.85 5.61 1lkdA1 ALA 251 H 0.05 0.52 0.39 -0.55 8.40 8.82 1lkdA1 ALA 251 HA 0.07 0.13 0.87 -0.75 4.34 4.66 1lkdA1 ALA 251 HB3 0.19 0.01 -0.14 -0.04 1.41 1.43 1lkdA1 SER 252 H -0.04 0.61 0.26 -0.55 8.46 8.74 1lkdA1 SER 252 HA -0.12 0.13 0.73 -0.75 4.49 4.47 1lkdA1 SER 252 HB2 -0.13 -0.01 0.14 -0.04 3.95 3.91 1lkdA1 SER 252 HB3 -0.15 0.07 0.02 -0.04 3.93 3.83 1lkdA1 THR 253 H -0.28 0.62 0.16 -0.55 8.28 8.23 1lkdA1 THR 253 HA -1.64 0.13 0.54 -0.75 4.39 2.66 1lkdA1 THR 253 HB -1.58 -0.06 0.06 -0.04 4.32 2.70 1lkdA1 THR 253 HG23 -0.19 0.04 -0.19 -0.04 1.22 0.84 1lkdA1 PRO 254 HA -0.26 0.18 0.41 -0.51 4.44 4.26 1lkdA1 PRO 254 HB2 -0.08 -0.06 -0.04 -0.04 2.28 2.06 1lkdA1 PRO 254 HB3 -0.11 0.02 0.07 -0.04 2.02 1.95 1lkdA1 PRO 254 HG2 -0.53 -0.03 -0.38 -0.04 2.03 1.04 1lkdA1 PRO 254 HG3 -0.47 0.13 -0.05 -0.04 2.03 1.60 1lkdA1 PRO 254 HD2 -2.28 0.04 0.11 -0.04 3.68 1.51 1lkdA1 PRO 254 HD3 -1.73 0.19 0.13 -0.04 3.65 2.20 1lkdA1 SER 255 H 0.01 0.05 -0.49 -0.55 8.46 7.48 1lkdA1 SER 255 HA 0.14 0.16 0.75 -0.75 4.49 4.79 1lkdA1 SER 255 HB2 0.44 -0.02 -0.07 -0.04 3.95 4.26 1lkdA1 SER 255 HB3 0.19 0.30 0.10 -0.04 3.93 4.47 1lkdA1 GLY 256 H -0.08 0.46 -0.36 -0.55 8.43 7.90 1lkdA1 GLY 256 HA2 -0.06 0.03 0.31 -0.51 4.01 3.79 1lkdA1 GLY 256 HA3 -0.01 0.16 0.64 -0.51 4.01 4.30 1lkdA1 VAL 257 H 0.08 0.12 -0.65 -0.55 8.24 7.25 1lkdA1 VAL 257 HA 0.03 0.13 0.43 -0.75 4.13 3.97 1lkdA1 VAL 257 HB 0.23 -0.16 -0.07 -0.04 2.12 2.09 1lkdA1 VAL 257 HG13 0.28 0.07 -0.23 -0.04 0.97 1.05 1lkdA1 VAL 257 HG23 0.15 0.04 0.06 -0.04 0.95 1.15 1lkdA1 GLU 258 H -0.02 0.55 0.37 -0.55 8.60 8.95 1lkdA1 GLU 258 HA -0.06 0.21 0.98 -0.75 4.29 4.67 1lkdA1 GLU 258 HB2 -0.07 0.03 0.11 -0.04 2.09 2.11 1lkdA1 GLU 258 HB3 0.06 -0.08 0.12 -0.04 1.99 2.04 1lkdA1 GLU 258 HG2 -0.06 0.03 -0.18 -0.04 2.34 2.09 1lkdA1 GLU 258 HG3 -0.14 0.10 0.01 -0.04 2.34 2.26 1lkdA1 VAL 259 H -0.05 0.58 0.39 -0.55 8.24 8.61 1lkdA1 VAL 259 HA -0.52 0.17 0.93 -0.75 4.13 3.96 1lkdA1 VAL 259 HB -0.47 -0.02 -0.12 -0.04 2.12 1.47 1lkdA1 VAL 259 HG13 0.02 0.02 -0.15 -0.04 0.97 0.82 1lkdA1 VAL 259 HG23 -0.65 0.01 -0.13 -0.04 0.95 0.14 1lkdA1 GLU 260 H -0.24 0.68 0.41 -0.55 8.60 8.90 1lkdA1 GLU 260 HA -0.61 0.29 1.02 -0.75 4.29 4.23 1lkdA1 GLU 260 HB2 -0.66 -0.03 -0.12 -0.04 2.09 1.24 1lkdA1 GLU 260 HB3 -0.13 -0.05 0.00 -0.04 1.99 1.77 1lkdA1 GLU 260 HG2 -0.28 -0.03 -0.35 -0.04 2.34 1.64 1lkdA1 GLU 260 HG3 -0.96 0.09 -0.13 -0.04 2.34 1.30 1lkdA1 TYR 261 H -0.55 0.52 0.28 -0.55 8.29 7.98 1lkdA1 TYR 261 HA -0.19 0.28 0.98 -0.75 4.56 4.88 1lkdA1 TYR 261 HB2 -0.63 -0.01 -0.12 -0.04 3.06 2.26 1lkdA1 TYR 261 HB3 -0.99 -0.07 0.17 -0.04 2.98 2.06 1lkdA1 TYR 261 HD2 0.04 -0.07 -0.07 -0.04 7.15 7.01 1lkdA1 TYR 261 HE2 0.14 0.05 -0.12 -0.04 6.85 6.89 1lkdA1 GLY 262 H -0.18 0.55 0.36 -0.55 8.43 8.62 1lkdA1 GLY 262 HA2 0.08 0.32 1.27 -0.51 4.01 5.17 1lkdA1 GLY 262 HA3 0.02 -0.06 0.22 -0.51 4.01 3.67 1lkdA1 TRP 263 H 0.21 0.64 0.39 -0.55 7.97 8.67 1lkdA1 TRP 263 HA -0.03 0.16 0.84 -0.75 4.62 4.84 1lkdA1 TRP 263 HB2 -0.03 0.07 -0.21 -0.04 3.23 3.02 1lkdA1 TRP 263 HB3 0.02 0.01 -0.02 -0.04 3.23 3.20 1lkdA1 TRP 263 HD1 -0.01 0.18 -0.40 -0.04 7.22 6.95 1lkdA1 TRP 263 HE1 0.02 0.17 0.01 -0.04 10.20 10.35 1lkdA1 TRP 263 HE3 0.05 0.02 -0.04 -0.04 7.59 7.58 1lkdA1 TRP 263 HZ2 0.03 0.04 0.03 -0.04 7.44 7.49 1lkdA1 TRP 263 HZ3 0.08 0.03 -0.01 -0.04 7.13 7.18 1lkdA1 TRP 263 HH2 0.04 0.03 0.01 -0.04 7.19 7.23 1lkdA1 SER 264 H -0.58 0.22 0.15 -0.55 8.46 7.70 1lkdA1 SER 264 HA -0.67 0.07 0.33 -0.75 4.49 3.47 1lkdA1 SER 264 HB2 -3.52 -0.11 -0.17 -0.04 3.95 0.10 1lkdA1 SER 264 HB3 -1.09 0.17 0.13 -0.04 3.93 3.10 1lkdA1 ALA 265 H -0.17 -0.05 -0.14 -0.55 8.40 7.50 1lkdA1 ALA 265 HA -0.08 0.21 0.20 -0.75 4.34 3.91 1lkdA1 ALA 265 HB3 -0.05 -0.03 -0.01 -0.04 1.41 1.28 1lkdA1 ARG 266 H -0.07 0.59 0.25 -0.55 8.46 8.68 1lkdA1 ARG 266 HA -0.04 0.06 0.63 -0.75 4.34 4.23 1lkdA1 ARG 266 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 1lkdA1 ARG 266 HB3 0.02 -0.00 0.07 -0.04 1.80 1.84 1lkdA1 ARG 266 HG2 -0.26 0.02 -0.13 -0.04 1.67 1.27 1lkdA1 ARG 266 HG3 -0.08 -0.03 -0.20 -0.04 1.67 1.31 1lkdA1 ARG 266 HD2 0.14 0.03 -0.03 -0.04 3.22 3.32 1lkdA1 ARG 266 HD3 -0.08 -0.06 -0.04 -0.04 3.22 3.00 1lkdA1 THR 267 H -0.02 0.08 0.15 -0.55 8.28 7.94 1lkdA1 THR 267 HA -0.09 0.14 0.94 -0.75 4.39 4.63 1lkdA1 THR 267 HB -0.08 0.12 0.18 -0.04 4.32 4.50 1lkdA1 THR 267 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.95 1lkdA1 VAL 268 H -0.22 0.61 0.26 -0.55 8.24 8.35 1lkdA1 VAL 268 HA -0.10 0.15 0.94 -0.75 4.13 4.37 1lkdA1 VAL 268 HB -0.83 -0.01 0.08 -0.04 2.12 1.33 1lkdA1 VAL 268 HG13 -1.37 -0.00 -0.18 -0.04 0.97 -0.62 1lkdA1 VAL 268 HG23 -0.80 0.03 -0.22 -0.04 0.95 -0.08 1lkdA1 ASP 269 H 0.05 0.17 0.17 -0.55 8.40 8.24 1lkdA1 ASP 269 HA -0.05 0.23 0.62 -0.75 4.63 4.68 1lkdA1 ASP 269 HB2 0.01 -0.05 0.18 -0.04 2.71 2.81 1lkdA1 ASP 269 HB3 0.01 0.11 -0.20 -0.04 2.70 2.57 1lkdA1 ARG 270 H 0.03 0.16 0.13 -0.55 8.46 8.23 1lkdA1 ARG 270 HA 0.08 0.20 0.47 -0.75 4.34 4.34 1lkdA1 ARG 270 HB2 0.03 -0.03 0.08 -0.04 1.90 1.93 1lkdA1 ARG 270 HB3 0.04 0.06 0.13 -0.04 1.80 1.99 1lkdA1 ARG 270 HG2 0.03 0.08 0.02 -0.04 1.67 1.76 1lkdA1 ARG 270 HG3 0.02 -0.06 0.05 -0.04 1.67 1.63 1lkdA1 ARG 270 HD2 0.01 -0.03 0.02 -0.04 3.22 3.19 1lkdA1 ARG 270 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 1lkdA1 SER 271 H 0.09 -0.04 -0.41 -0.55 8.46 7.55 1lkdA1 SER 271 HA 0.05 0.21 0.74 -0.75 4.49 4.74 1lkdA1 SER 271 HB2 0.03 0.03 0.09 -0.04 3.95 4.06 1lkdA1 SER 271 HB3 0.04 -0.03 -0.00 -0.04 3.93 3.90 1lkdA1 TRP 272 H 0.26 0.22 -0.26 -0.55 7.97 7.64 1lkdA1 TRP 272 HA -0.01 0.01 0.46 -0.75 4.62 4.32 1lkdA1 TRP 272 HB2 -0.07 -0.27 0.17 -0.04 3.23 3.03 1lkdA1 TRP 272 HB3 -0.05 0.16 0.12 -0.04 3.23 3.42 1lkdA1 TRP 272 HD1 0.04 -0.02 -0.32 -0.04 7.22 6.88 1lkdA1 TRP 272 HE1 0.04 0.47 0.10 -0.04 10.20 10.77 1lkdA1 TRP 272 HE3 -0.03 -0.10 0.07 -0.04 7.59 7.49 1lkdA1 TRP 272 HZ2 0.13 -0.07 -0.13 -0.04 7.44 7.32 1lkdA1 TRP 272 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.07 1lkdA1 TRP 272 HH2 0.08 0.07 -0.03 -0.04 7.19 7.27 1lkdA1 VAL 273 H -0.87 0.15 0.21 -0.55 8.24 7.18 1lkdA1 VAL 273 HA -0.08 0.17 0.93 -0.75 4.13 4.40 1lkdA1 VAL 273 HB -0.14 0.02 0.07 -0.04 2.12 2.02 1lkdA1 VAL 273 HG13 -0.10 0.03 -0.10 -0.04 0.97 0.76 1lkdA1 VAL 273 HG23 -0.33 -0.01 -0.01 -0.04 0.95 0.55 1lkdA1 VAL 274 H 0.00 0.08 0.13 -0.55 8.24 7.90 1lkdA1 VAL 274 HA 0.19 0.39 0.58 -0.75 4.13 4.54 1lkdA1 VAL 274 HB 0.06 -0.07 0.10 -0.04 2.12 2.16 1lkdA1 VAL 274 HG13 0.12 -0.03 -0.17 -0.04 0.97 0.85 1lkdA1 VAL 274 HG23 0.19 0.02 -0.06 -0.04 0.95 1.07 1lkdA1 VAL 275 H 0.10 0.26 0.39 -0.55 8.24 8.44 1lkdA1 VAL 275 HA -0.07 0.15 0.77 -0.75 4.13 4.23 1lkdA1 VAL 275 HB -0.20 -0.04 0.19 -0.04 2.12 2.03 1lkdA1 VAL 275 HG13 -0.25 0.06 -0.18 -0.04 0.97 0.56 1lkdA1 VAL 275 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.78 1lkdA1 ARG 276 H -0.14 0.24 0.24 -0.55 8.46 8.24 1lkdA1 ARG 276 HA 0.05 0.25 1.08 -0.75 4.34 4.96 1lkdA1 ARG 276 HB2 0.02 0.02 0.09 -0.04 1.90 1.98 1lkdA1 ARG 276 HB3 0.01 -0.01 -0.07 -0.04 1.80 1.70 1lkdA1 ARG 276 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.60 1lkdA1 ARG 276 HG3 -0.05 0.00 -0.18 -0.04 1.67 1.40 1lkdA1 ARG 276 HD2 0.00 0.00 -0.06 -0.04 3.22 3.13 1lkdA1 ARG 276 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.11 1lkdA1 HIS 277 H 0.13 0.52 0.45 -0.55 8.41 8.95 1lkdA1 HIS 277 HA 0.02 0.18 0.90 -0.75 4.63 4.97 1lkdA1 HIS 277 HB2 0.00 -0.05 0.02 -0.04 3.26 3.20 1lkdA1 HIS 277 HB3 0.01 -0.01 0.13 -0.04 3.20 3.29 1lkdA1 HIS 277 HD2 0.02 0.04 -0.27 -0.04 6.97 6.71 1lkdA1 HIS 277 HE1 0.06 0.17 -0.16 -0.04 7.75 7.77 1lkdA1 ASP 278 H 0.11 0.17 0.19 -0.55 8.40 8.32 1lkdA1 ASP 278 HA 0.06 0.21 0.92 -0.75 4.63 5.06 1lkdA1 ASP 278 HB2 0.05 -0.01 0.09 -0.04 2.71 2.80 1lkdA1 ASP 278 HB3 0.04 0.04 0.16 -0.04 2.70 2.90 1lkdA1 SER 279 H 0.11 0.11 0.06 -0.55 8.46 8.20 1lkdA1 SER 279 HA 0.05 0.23 0.73 -0.75 4.49 4.75 1lkdA1 SER 279 HB2 0.05 0.08 -0.06 -0.04 3.95 3.98 1lkdA1 SER 279 HB3 0.06 -0.05 0.01 -0.04 3.93 3.91 1lkdA1 PRO 280 HA -0.05 0.07 0.67 -0.51 4.44 4.62 1lkdA1 PRO 280 HB2 0.10 0.01 -0.01 -0.04 2.28 2.33 1lkdA1 PRO 280 HB3 0.05 0.02 -0.04 -0.04 2.02 2.01 1lkdA1 PRO 280 HG2 0.07 0.10 -0.06 -0.04 2.03 2.10 1lkdA1 PRO 280 HG3 0.03 0.08 -0.02 -0.04 2.03 2.08 1lkdA1 PRO 280 HD2 0.04 0.17 0.21 -0.04 3.68 4.06 1lkdA1 PRO 280 HD3 0.04 0.15 0.05 -0.04 3.65 3.85 1lkdA1 SER 281 H 0.06 0.22 -0.12 -0.55 8.46 8.07 1lkdA1 SER 281 HA 0.03 0.07 1.01 -0.75 4.49 4.84 1lkdA1 SER 281 HB2 0.08 0.05 -0.12 -0.04 3.95 3.91 1lkdA1 SER 281 HB3 -0.03 0.13 -0.25 -0.04 3.93 3.74 1lkdA1 MET 282 H -0.18 0.61 0.17 -0.55 8.47 8.53 1lkdA1 MET 282 HA 0.03 0.04 0.44 -0.75 4.52 4.28 1lkdA1 MET 282 HB2 -0.32 0.05 0.05 -0.04 2.15 1.89 1lkdA1 MET 282 HB3 0.12 -0.02 -0.10 -0.04 2.03 1.99 1lkdA1 MET 282 HG2 0.01 -0.01 -0.02 -0.04 2.63 2.58 1lkdA1 MET 282 HG3 -0.06 -0.04 -0.18 -0.04 2.56 2.24 1lkdA1 MET 282 HE3 -0.43 0.04 -0.06 -0.04 2.10 1.61 1lkdA1 TRP 283 H -0.46 0.24 0.14 -0.55 7.97 7.34 1lkdA1 TRP 283 HA -0.02 0.18 0.47 -0.75 4.62 4.50 1lkdA1 TRP 283 HB2 -0.04 -0.03 0.08 -0.04 3.23 3.19 1lkdA1 TRP 283 HB3 -0.03 0.13 -0.02 -0.04 3.23 3.27 1lkdA1 TRP 283 HD1 -0.05 0.05 -0.19 -0.04 7.22 6.99 1lkdA1 TRP 283 HE1 -0.05 0.04 -0.07 -0.04 10.20 10.08 1lkdA1 TRP 283 HE3 -0.09 0.08 -0.35 -0.04 7.59 7.20 1lkdA1 TRP 283 HZ2 0.00 0.04 -0.10 -0.04 7.44 7.34 1lkdA1 TRP 283 HZ3 -0.08 0.04 -0.31 -0.04 7.13 6.75 1lkdA1 TRP 283 HH2 -0.00 -0.00 -0.15 -0.04 7.19 7.00 1lkdA1 GLY 284 H 0.27 0.11 0.10 -0.55 8.43 8.37 1lkdA1 GLY 284 HA2 0.18 -0.01 0.33 -0.51 4.01 4.00 1lkdA1 GLY 284 HA3 0.14 0.25 0.62 -0.51 4.01 4.52 1lkdA1 HIS 285 H 0.05 0.39 -0.40 -0.55 8.41 7.91 1lkdA1 HIS 285 HA 0.11 0.25 0.17 -0.75 4.63 4.41 1lkdA1 HIS 285 HB2 -0.03 0.18 -0.28 -0.04 3.26 3.10 1lkdA1 HIS 285 HB3 0.02 -0.05 0.08 -0.04 3.20 3.20 1lkdA1 HIS 285 HD2 0.16 0.28 -0.03 -0.04 6.97 7.33 1lkdA1 HIS 285 HE1 -1.33 -0.06 -0.35 -0.04 7.75 5.97 1lkdA1 LYS 286 H 0.15 -0.00 -0.16 -0.55 8.42 7.84 1lkdA1 LYS 286 HA 0.08 0.13 0.49 -0.75 4.32 4.26 1lkdA1 LYS 286 HB2 0.08 -0.02 -0.02 -0.04 1.87 1.88 1lkdA1 LYS 286 HB3 0.09 -0.08 0.03 -0.04 1.79 1.79 1lkdA1 LYS 286 HG2 0.05 0.21 -0.14 -0.04 1.46 1.54 1lkdA1 LYS 286 HG3 0.05 -0.01 -0.00 -0.04 1.46 1.46 1lkdA1 LYS 286 HD2 0.06 -0.01 -0.12 -0.04 1.69 1.57 1lkdA1 LYS 286 HD3 0.04 0.03 -0.05 -0.04 1.68 1.66 1lkdA1 LYS 286 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1lkdA1 LYS 286 HE3 0.06 -0.07 -0.02 -0.04 2.99 2.92 1lkdA1 SER 287 H 0.04 0.12 0.16 -0.55 8.46 8.24 1lkdA1 SER 287 HA 0.03 0.21 0.56 -0.75 4.49 4.54 1lkdA1 SER 287 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 1lkdA1 SER 287 HB3 0.01 -0.04 0.15 -0.04 3.93 4.00 1lkdA1 VAL 288 H 0.04 0.51 0.03 -0.55 8.24 8.27 1lkdA1 VAL 288 HA 0.03 0.18 0.60 -0.75 4.13 4.18 1lkdA1 VAL 288 HB 0.04 0.01 -0.05 -0.04 2.12 2.08 1lkdA1 VAL 288 HG13 0.07 0.01 -0.36 -0.04 0.97 0.65 1lkdA1 VAL 288 HG23 0.06 0.05 -0.37 -0.04 0.95 0.65