============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 2 0.840 57.826 59.409 -11.159 -99.200 -91.000 PHE 16 1.000 50.275 36.091 2.979 -99.200 -91.000 TYR 18 0.840 44.326 29.149 4.964 -99.200 -91.000 HIS 40 0.900 46.279 53.185 7.474 -99.200 -91.000 TYR 48 0.840 46.842 63.091 -13.767 -99.200 -91.000 HIS 65 0.900 58.053 41.267 -10.517 -99.200 -91.000 HIS 68 0.900 50.399 34.915 -4.614 -99.200 -91.000 HIS 70 0.900 47.979 33.486 -1.238 -99.200 -91.000 TYR 81 0.840 40.587 43.464 -10.097 -99.200 -91.000 TYR 82 0.840 41.302 49.781 -3.454 -99.200 -91.000 HIS 93 0.900 46.030 59.635 -4.923 -99.200 -91.000 PHE 95 1.000 45.676 52.972 -2.300 -99.200 -91.000 PHE 123 1.000 54.829 44.097 -13.748 -99.200 -91.000 HIS 124 0.900 49.712 43.434 -20.080 -99.200 -91.000 TYR 134 0.840 51.617 30.686 -9.427 -99.200 -91.000 PHE 143 1.000 50.612 50.360 -4.649 -99.200 -91.000 HIS 163 0.900 60.252 47.966 0.122 -99.200 -91.000 PHE 166 1.000 58.844 38.061 2.898 -99.200 -91.000 PHE 195 1.000 64.234 28.109 31.280 -99.200 -91.000 TYR 209 0.840 74.138 39.849 15.843 -99.200 -91.000 PHE 210 1.000 73.281 38.064 24.328 -99.200 -91.000 TRP 215 1.040 81.031 41.345 22.327 -99.200 -91.000 TRP6 215 1.020 78.871 41.077 23.229 -99.200 -91.000 PHE 221 1.000 69.947 28.435 20.662 -99.200 -91.000 HIS 227 0.900 58.577 23.360 25.720 -99.200 -91.000 PHE 234 1.000 70.006 33.037 25.392 -99.200 -91.000 TYR 239 0.840 81.054 43.732 26.570 -99.200 -91.000 PHE 268 1.000 72.731 40.270 29.213 -99.200 -91.000 TYR 270 0.840 77.348 40.653 28.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1leiA1 ALA 19 HA 0.08 0.24 0.26 -0.75 4.34 4.16 1leiA1 ALA 19 HB3 0.05 -0.02 0.00 -0.04 1.41 1.40 1leiA1 TYR 20 H -0.09 0.37 0.18 -0.55 8.29 8.19 1leiA1 TYR 20 HA -0.01 0.15 0.88 -0.75 4.56 4.82 1leiA1 TYR 20 HB2 0.01 0.03 0.07 -0.04 3.06 3.13 1leiA1 TYR 20 HB3 0.01 0.05 -0.17 -0.04 2.98 2.83 1leiA1 TYR 20 HD2 0.01 0.13 -0.21 -0.04 7.15 7.05 1leiA1 TYR 20 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.72 1leiA1 VAL 21 H 0.09 0.23 0.17 -0.55 8.24 8.19 1leiA1 VAL 21 HA -0.12 0.13 0.74 -0.75 4.13 4.13 1leiA1 VAL 21 HB 0.04 0.08 0.15 -0.04 2.12 2.35 1leiA1 VAL 21 HG13 -0.10 -0.02 -0.20 -0.04 0.97 0.61 1leiA1 VAL 21 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.85 1leiA1 GLU 22 H -0.13 0.68 0.43 -0.55 8.60 9.04 1leiA1 GLU 22 HA 0.05 0.18 1.00 -0.75 4.29 4.77 1leiA1 GLU 22 HB2 -0.00 0.02 -0.05 -0.04 2.09 2.02 1leiA1 GLU 22 HB3 -0.09 -0.01 0.16 -0.04 1.99 2.01 1leiA1 GLU 22 HG2 0.01 0.03 -0.46 -0.04 2.34 1.88 1leiA1 GLU 22 HG3 0.09 0.02 -0.01 -0.04 2.34 2.39 1leiA1 ILE 23 H -0.00 0.22 0.13 -0.55 8.25 8.05 1leiA1 ILE 23 HA -0.14 0.09 0.71 -0.75 4.18 4.09 1leiA1 ILE 23 HB -0.02 0.02 0.16 -0.04 1.89 2.01 1leiA1 ILE 23 HG12 -0.28 -0.01 -0.16 -0.04 1.49 1.00 1leiA1 ILE 23 HG13 -0.02 0.01 -0.09 -0.04 1.21 1.06 1leiA1 ILE 23 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.58 1leiA1 ILE 23 HD13 0.22 0.03 -0.20 -0.04 0.88 0.89 1leiA1 ILE 24 H -0.05 0.59 0.43 -0.55 8.25 8.66 1leiA1 ILE 24 HA -0.01 0.17 0.84 -0.75 4.18 4.43 1leiA1 ILE 24 HB -0.00 -0.05 0.11 -0.04 1.89 1.91 1leiA1 ILE 24 HG12 -0.02 0.17 -0.30 -0.04 1.49 1.29 1leiA1 ILE 24 HG13 -0.00 -0.01 -0.34 -0.04 1.21 0.82 1leiA1 ILE 24 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.74 1leiA1 ILE 24 HD13 -0.00 -0.03 -0.18 -0.04 0.88 0.63 1leiA1 GLU 25 H -0.03 0.20 -0.12 -0.55 8.60 8.10 1leiA1 GLU 25 HA 0.00 0.03 0.47 -0.75 4.29 4.05 1leiA1 GLU 25 HB2 0.02 0.10 -0.12 -0.04 2.09 2.05 1leiA1 GLU 25 HB3 0.03 -0.09 0.21 -0.04 1.99 2.10 1leiA1 GLU 25 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 1leiA1 GLU 25 HG3 0.04 0.09 -0.28 -0.04 2.34 2.14 1leiA1 GLN 26 H -0.04 0.10 -0.03 -0.55 8.47 7.96 1leiA1 GLN 26 HA -0.05 0.03 0.38 -0.75 4.36 3.97 1leiA1 GLN 26 HB2 -0.06 -0.04 -0.02 -0.04 2.15 1.99 1leiA1 GLN 26 HB3 -0.19 0.17 0.13 -0.04 2.02 2.09 1leiA1 GLN 26 HG2 -0.22 -0.06 0.01 -0.04 2.40 2.10 1leiA1 GLN 26 HG3 -0.76 0.02 0.04 -0.04 2.39 1.65 1leiA1 GLN 26 HE21 -0.15 0.09 0.08 -0.04 6.97 6.96 1leiA1 GLN 26 HE22 -0.19 0.04 0.02 -0.04 7.69 7.52 1leiA1 PRO 27 HA 0.05 0.27 0.67 -0.51 4.44 4.92 1leiA1 PRO 27 HB2 0.05 0.10 -0.08 -0.04 2.28 2.31 1leiA1 PRO 27 HB3 0.04 0.01 0.09 -0.04 2.02 2.11 1leiA1 PRO 27 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 1leiA1 PRO 27 HG3 0.07 0.01 0.05 -0.04 2.03 2.12 1leiA1 PRO 27 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 1leiA1 PRO 27 HD3 0.01 -0.00 0.25 -0.04 3.65 3.86 1leiA1 LYS 28 H 0.05 0.43 0.24 -0.55 8.42 8.59 1leiA1 LYS 28 HA 0.07 -0.08 0.52 -0.75 4.32 4.08 1leiA1 LYS 28 HB2 0.04 -0.00 -0.19 -0.04 1.87 1.67 1leiA1 LYS 28 HB3 0.06 -0.04 -0.01 -0.04 1.79 1.75 1leiA1 LYS 28 HG2 0.05 -0.09 0.09 -0.04 1.46 1.48 1leiA1 LYS 28 HG3 0.04 -0.01 0.05 -0.04 1.46 1.50 1leiA1 LYS 28 HD2 0.02 -0.07 -0.08 -0.04 1.69 1.53 1leiA1 LYS 28 HD3 0.03 0.14 0.05 -0.04 1.68 1.87 1leiA1 LYS 28 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 1leiA1 LYS 28 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90 1leiA1 GLN 29 H 0.11 0.04 0.24 -0.55 8.47 8.32 1leiA1 GLN 29 HA 0.15 0.21 0.75 -0.75 4.36 4.72 1leiA1 GLN 29 HB2 0.17 -0.10 0.17 -0.04 2.15 2.35 1leiA1 GLN 29 HB3 0.38 -0.02 0.12 -0.04 2.02 2.47 1leiA1 GLN 29 HG2 0.19 0.35 0.02 -0.04 2.40 2.92 1leiA1 GLN 29 HG3 0.20 -0.02 0.09 -0.04 2.39 2.61 1leiA1 GLN 29 HE21 0.01 -0.04 0.05 -0.04 6.97 6.95 1leiA1 GLN 29 HE22 0.11 -0.03 0.07 -0.04 7.69 7.81 1leiA1 ARG 30 H 0.09 0.09 0.06 -0.55 8.46 8.16 1leiA1 ARG 30 HA 0.11 0.30 0.96 -0.75 4.34 4.95 1leiA1 ARG 30 HB2 0.02 -0.04 -0.01 -0.04 1.90 1.82 1leiA1 ARG 30 HB3 0.01 -0.04 -0.03 -0.04 1.80 1.70 1leiA1 ARG 30 HG2 0.15 0.12 -0.47 -0.04 1.67 1.43 1leiA1 ARG 30 HG3 0.02 -0.07 -0.15 -0.04 1.67 1.43 1leiA1 ARG 30 HD2 -0.12 -0.10 -0.13 -0.04 3.22 2.83 1leiA1 ARG 30 HD3 -0.09 0.16 -0.39 -0.04 3.22 2.86 1leiA1 GLY 31 H 0.02 0.18 0.07 -0.55 8.43 8.16 1leiA1 GLY 31 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 1leiA1 GLY 31 HA3 0.03 0.23 0.87 -0.51 4.01 4.63 1leiA1 MET 32 H 0.05 0.23 -0.28 -0.55 8.47 7.92 1leiA1 MET 32 HA 0.04 0.11 0.72 -0.75 4.52 4.64 1leiA1 MET 32 HB2 0.06 0.04 0.00 -0.04 2.15 2.21 1leiA1 MET 32 HB3 0.09 0.06 -0.01 -0.04 2.03 2.14 1leiA1 MET 32 HG2 0.11 0.14 -0.47 -0.04 2.63 2.38 1leiA1 MET 32 HG3 0.07 -0.07 0.01 -0.04 2.56 2.53 1leiA1 MET 32 HE3 0.05 -0.01 -0.34 -0.04 2.10 1.76 1leiA1 ARG 33 H 0.05 0.18 0.17 -0.55 8.46 8.31 1leiA1 ARG 33 HA -0.05 -0.22 0.89 -0.75 4.34 4.21 1leiA1 ARG 33 HB2 0.04 0.13 0.05 -0.04 1.90 2.08 1leiA1 ARG 33 HB3 0.00 -0.01 -0.05 -0.04 1.80 1.70 1leiA1 ARG 33 HG2 0.04 -0.01 0.14 -0.04 1.67 1.79 1leiA1 ARG 33 HG3 0.06 0.02 -0.05 -0.04 1.67 1.65 1leiA1 ARG 33 HD2 0.02 0.04 -0.04 -0.04 3.22 3.21 1leiA1 ARG 33 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 1leiA1 PHE 34 H -0.02 -0.04 0.20 -0.55 8.34 7.92 1leiA1 PHE 34 HA -0.09 0.18 0.58 -0.75 4.62 4.54 1leiA1 PHE 34 HB2 -0.12 -0.07 0.11 -0.04 3.15 3.03 1leiA1 PHE 34 HB3 -0.29 -0.01 -0.01 -0.04 3.06 2.70 1leiA1 PHE 34 HD2 -0.08 0.05 -0.13 -0.04 7.28 7.07 1leiA1 PHE 34 HE2 0.05 0.06 -0.35 -0.04 7.38 7.10 1leiA1 PHE 34 HZ -0.03 0.16 -0.32 -0.04 7.32 7.09 1leiA1 ARG 35 H -0.00 0.43 0.27 -0.55 8.46 8.61 1leiA1 ARG 35 HA 0.13 0.14 0.94 -0.75 4.34 4.81 1leiA1 ARG 35 HB2 0.02 0.07 0.02 -0.04 1.90 1.96 1leiA1 ARG 35 HB3 0.07 -0.01 0.08 -0.04 1.80 1.90 1leiA1 ARG 35 HG2 0.04 0.06 0.05 -0.04 1.67 1.79 1leiA1 ARG 35 HG3 0.04 -0.06 0.04 -0.04 1.67 1.64 1leiA1 ARG 35 HD2 0.08 0.04 -0.42 -0.04 3.22 2.88 1leiA1 ARG 35 HD3 0.06 0.01 -0.07 -0.04 3.22 3.17 1leiA1 TYR 36 H 0.31 0.08 0.11 -0.55 8.29 8.24 1leiA1 TYR 36 HA -0.02 0.36 0.71 -0.75 4.56 4.86 1leiA1 TYR 36 HB2 0.01 -0.03 0.03 -0.04 3.06 3.02 1leiA1 TYR 36 HB3 0.00 -0.14 0.08 -0.04 2.98 2.89 1leiA1 TYR 36 HD2 0.02 -0.06 -0.06 -0.04 7.15 7.00 1leiA1 TYR 36 HE2 0.03 -0.04 -0.09 -0.04 6.85 6.71 1leiA1 LYS 37 H 0.11 0.14 0.11 -0.55 8.42 8.22 1leiA1 LYS 37 HA 0.03 0.18 0.32 -0.75 4.32 4.10 1leiA1 LYS 37 HB2 0.06 -0.10 0.14 -0.04 1.87 1.92 1leiA1 LYS 37 HB3 0.03 0.05 -0.06 -0.04 1.79 1.76 1leiA1 LYS 37 HG2 0.00 0.02 -0.00 -0.04 1.46 1.44 1leiA1 LYS 37 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1leiA1 LYS 37 HD2 0.01 0.08 0.02 -0.04 1.69 1.76 1leiA1 LYS 37 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1leiA1 LYS 37 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1leiA1 LYS 37 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1leiA1 CYS 38 H 0.10 -0.04 -0.15 -0.55 8.50 7.87 1leiA1 CYS 38 HA 0.03 0.08 0.28 -0.75 4.58 4.22 1leiA1 CYS 38 HB2 0.01 0.03 0.02 -0.04 2.97 2.99 1leiA1 CYS 38 HB3 0.02 -0.02 0.07 -0.04 2.97 3.00 1leiA1 GLU 39 H 0.07 0.20 -0.78 -0.55 8.60 7.55 1leiA1 GLU 39 HA 0.03 0.06 0.56 -0.75 4.29 4.19 1leiA1 GLU 39 HB2 0.06 0.20 -0.01 -0.04 2.09 2.30 1leiA1 GLU 39 HB3 0.04 -0.12 0.14 -0.04 1.99 2.01 1leiA1 GLU 39 HG2 0.04 0.01 -0.09 -0.04 2.34 2.25 1leiA1 GLU 39 HG3 0.11 -0.11 -0.05 -0.04 2.34 2.25 1leiA1 GLY 40 H 0.03 0.03 0.05 -0.55 8.43 7.99 1leiA1 GLY 40 HA2 0.02 -0.02 0.33 -0.51 4.01 3.82 1leiA1 GLY 40 HA3 0.02 0.04 0.25 -0.51 4.01 3.82 1leiA1 ARG 41 H 0.01 0.06 0.14 -0.55 8.46 8.12 1leiA1 ARG 41 HA 0.01 0.13 0.39 -0.75 4.34 4.11 1leiA1 ARG 41 HB2 0.01 0.02 0.12 -0.04 1.90 2.00 1leiA1 ARG 41 HB3 0.01 -0.08 0.11 -0.04 1.80 1.81 1leiA1 ARG 41 HG2 0.00 0.02 -0.36 -0.04 1.67 1.30 1leiA1 ARG 41 HG3 0.00 0.00 0.01 -0.04 1.67 1.64 1leiA1 ARG 41 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.11 1leiA1 ARG 41 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1leiA1 SER 42 H 0.01 -0.00 -0.26 -0.55 8.46 7.66 1leiA1 SER 42 HA 0.01 0.11 0.70 -0.75 4.49 4.55 1leiA1 SER 42 HB2 0.01 -0.06 0.02 -0.04 3.95 3.88 1leiA1 SER 42 HB3 0.01 -0.08 0.13 -0.04 3.93 3.96 1leiA1 ALA 43 H 0.01 0.15 -0.05 -0.55 8.40 7.96 1leiA1 ALA 43 HA 0.02 0.03 0.34 -0.75 4.34 3.98 1leiA1 ALA 43 HB3 -0.00 -0.02 -0.00 -0.04 1.41 1.35 1leiA1 GLY 44 H 0.02 0.04 0.06 -0.55 8.43 8.01 1leiA1 GLY 44 HA2 0.03 0.10 0.34 -0.51 4.01 3.97 1leiA1 GLY 44 HA3 0.04 -0.02 0.30 -0.51 4.01 3.82 1leiA1 SER 45 H 0.04 0.18 0.02 -0.55 8.46 8.16 1leiA1 SER 45 HA 0.04 0.24 0.57 -0.75 4.49 4.59 1leiA1 SER 45 HB2 0.05 0.04 -0.25 -0.04 3.95 3.74 1leiA1 SER 45 HB3 0.07 -0.05 0.05 -0.04 3.93 3.95 1leiA1 ILE 46 H 0.04 0.78 0.20 -0.55 8.25 8.72 1leiA1 ILE 46 HA 0.05 -0.00 0.42 -0.75 4.18 3.89 1leiA1 ILE 46 HB 0.04 -0.09 0.19 -0.04 1.89 1.99 1leiA1 ILE 46 HG12 0.04 -0.01 -0.01 -0.04 1.49 1.46 1leiA1 ILE 46 HG13 0.01 0.18 0.02 -0.04 1.21 1.38 1leiA1 ILE 46 HG23 0.05 0.04 -0.04 -0.04 0.93 0.94 1leiA1 ILE 46 HD13 -0.03 -0.03 -0.14 -0.04 0.88 0.64 1leiA1 PRO 47 HA -0.03 0.11 0.53 -0.51 4.44 4.55 1leiA1 PRO 47 HB2 0.01 -0.01 -0.04 -0.04 2.28 2.20 1leiA1 PRO 47 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.02 1leiA1 PRO 47 HG2 0.02 -0.02 0.05 -0.04 2.03 2.05 1leiA1 PRO 47 HG3 0.02 0.10 0.13 -0.04 2.03 2.24 1leiA1 PRO 47 HD2 0.05 0.07 0.19 -0.04 3.68 3.94 1leiA1 PRO 47 HD3 0.05 0.12 0.24 -0.04 3.65 4.02 1leiA1 GLY 48 H -0.09 0.26 0.19 -0.55 8.43 8.24 1leiA1 GLY 48 HA2 0.03 0.15 0.14 -0.51 4.01 3.82 1leiA1 GLY 48 HA3 -0.02 -0.24 0.10 -0.51 4.01 3.33 1leiA1 GLU 49 H 0.00 -0.54 0.21 -0.55 8.60 7.73 1leiA1 GLU 49 HA 0.04 0.09 0.39 -0.75 4.29 4.06 1leiA1 GLU 49 HB2 0.05 0.30 -0.53 -0.04 2.09 1.87 1leiA1 GLU 49 HB3 0.03 -0.10 -0.23 -0.04 1.99 1.65 1leiA1 GLU 49 HG2 0.05 -0.02 -0.19 -0.04 2.34 2.15 1leiA1 GLU 49 HG3 0.08 0.00 0.00 -0.04 2.34 2.38 1leiA1 ARG 50 H 0.01 -0.17 0.19 -0.55 8.46 7.94 1leiA1 ARG 50 HA 0.01 0.26 0.80 -0.75 4.34 4.67 1leiA1 ARG 50 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 1leiA1 ARG 50 HB3 0.01 0.02 0.13 -0.04 1.80 1.92 1leiA1 ARG 50 HG2 0.02 0.09 -0.04 -0.04 1.67 1.70 1leiA1 ARG 50 HG3 0.02 -0.03 -0.17 -0.04 1.67 1.45 1leiA1 ARG 50 HD2 0.02 -0.01 0.02 -0.04 3.22 3.20 1leiA1 ARG 50 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 1leiA1 SER 51 H -0.01 -0.22 0.04 -0.55 8.46 7.72 1leiA1 SER 51 HA -0.04 0.21 0.62 -0.75 4.49 4.53 1leiA1 SER 51 HB2 -0.06 0.20 0.04 -0.04 3.95 4.09 1leiA1 SER 51 HB3 -0.11 -1.16 0.42 -0.04 3.93 3.03 1leiA1 THR 52 H -0.02 0.81 0.36 -0.55 8.28 8.88 1leiA1 THR 52 HA -0.00 0.18 0.78 -0.75 4.39 4.59 1leiA1 THR 52 HB 0.00 -0.06 0.12 -0.04 4.32 4.35 1leiA1 THR 52 HG23 0.00 0.07 0.04 -0.04 1.22 1.29 1leiA1 ASP 53 H 0.00 0.17 0.10 -0.55 8.40 8.12 1leiA1 ASP 53 HA 0.00 0.08 0.26 -0.75 4.63 4.22 1leiA1 ASP 53 HB2 0.00 -0.03 0.14 -0.04 2.71 2.79 1leiA1 ASP 53 HB3 0.00 0.02 -0.07 -0.04 2.70 2.62 1leiA1 THR 54 H 0.00 -0.08 -0.49 -0.55 8.28 7.17 1leiA1 THR 54 HA 0.00 0.15 0.67 -0.75 4.39 4.45 1leiA1 THR 54 HB 0.00 0.01 0.04 -0.04 4.32 4.33 1leiA1 THR 54 HG23 0.00 -0.08 0.06 -0.04 1.22 1.16 1leiA1 THR 55 H -0.00 -0.03 0.01 -0.55 8.28 7.71 1leiA1 THR 55 HA -0.00 0.16 0.84 -0.75 4.39 4.64 1leiA1 THR 55 HB -0.00 0.05 0.03 -0.04 4.32 4.35 1leiA1 THR 55 HG23 0.00 0.00 -0.02 -0.04 1.22 1.16 1leiA1 LYS 56 H -0.02 0.21 0.14 -0.55 8.42 8.19 1leiA1 LYS 56 HA -0.07 -0.01 0.79 -0.75 4.32 4.27 1leiA1 LYS 56 HB2 -0.05 0.09 -0.03 -0.04 1.87 1.83 1leiA1 LYS 56 HB3 -0.05 -0.01 0.08 -0.04 1.79 1.77 1leiA1 LYS 56 HG2 -0.50 -0.00 -0.27 -0.04 1.46 0.65 1leiA1 LYS 56 HG3 -0.24 -0.13 0.13 -0.04 1.46 1.17 1leiA1 LYS 56 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.56 1leiA1 LYS 56 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1leiA1 LYS 56 HE2 -0.15 0.06 -0.06 -0.04 2.99 2.80 1leiA1 LYS 56 HE3 -0.11 -0.14 0.09 -0.04 2.99 2.79 1leiA1 THR 57 H -0.17 0.03 0.29 -0.55 8.28 7.88 1leiA1 THR 57 HA -0.09 0.25 0.84 -0.75 4.39 4.63 1leiA1 THR 57 HB -0.00 0.09 0.11 -0.04 4.32 4.48 1leiA1 THR 57 HG23 -0.02 0.03 -0.23 -0.04 1.22 0.96 1leiA1 HIS 58 H 0.11 0.24 0.12 -0.55 8.41 8.34 1leiA1 HIS 58 HA 0.04 0.19 0.76 -0.75 4.63 4.87 1leiA1 HIS 58 HB2 0.05 -0.09 -0.26 -0.04 3.26 2.92 1leiA1 HIS 58 HB3 0.06 0.30 0.08 -0.04 3.20 3.60 1leiA1 HIS 58 HD2 0.03 0.11 -0.10 -0.04 6.97 6.96 1leiA1 HIS 58 HE1 0.01 0.02 -0.16 -0.04 7.75 7.58 1leiA1 PRO 59 HA 0.11 0.36 0.38 -0.51 4.44 4.77 1leiA1 PRO 59 HB2 0.23 -0.10 0.14 -0.04 2.28 2.51 1leiA1 PRO 59 HB3 0.19 -0.00 0.03 -0.04 2.02 2.20 1leiA1 PRO 59 HG2 0.09 -0.03 0.09 -0.04 2.03 2.13 1leiA1 PRO 59 HG3 0.09 0.09 0.03 -0.04 2.03 2.20 1leiA1 PRO 59 HD2 0.21 0.25 0.26 -0.04 3.68 4.36 1leiA1 PRO 59 HD3 0.14 0.27 0.02 -0.04 3.65 4.04 1leiA1 THR 60 H 0.05 0.52 0.34 -0.55 8.28 8.64 1leiA1 THR 60 HA 0.12 0.25 1.17 -0.75 4.39 5.17 1leiA1 THR 60 HB 0.03 -0.09 0.00 -0.04 4.32 4.21 1leiA1 THR 60 HG23 0.01 -0.02 -0.33 -0.04 1.22 0.84 1leiA1 ILE 61 H 0.05 0.67 0.33 -0.55 8.25 8.76 1leiA1 ILE 61 HA -0.14 0.09 1.16 -0.75 4.18 4.53 1leiA1 ILE 61 HB -0.24 0.01 -0.03 -0.04 1.89 1.59 1leiA1 ILE 61 HG12 0.13 0.11 0.04 -0.04 1.49 1.72 1leiA1 ILE 61 HG13 -0.09 -0.05 -0.25 -0.04 1.21 0.78 1leiA1 ILE 61 HG23 -0.92 -0.02 -0.22 -0.04 0.93 -0.26 1leiA1 ILE 61 HD13 -0.12 -0.01 -0.18 -0.04 0.88 0.53 1leiA1 LYS 62 H -0.10 0.71 0.43 -0.55 8.42 8.90 1leiA1 LYS 62 HA 0.03 0.20 0.96 -0.75 4.32 4.76 1leiA1 LYS 62 HB2 -0.02 -0.03 -0.08 -0.04 1.87 1.70 1leiA1 LYS 62 HB3 -0.06 -0.00 0.08 -0.04 1.79 1.77 1leiA1 LYS 62 HG2 -0.04 0.11 -0.32 -0.04 1.46 1.17 1leiA1 LYS 62 HG3 -0.00 -0.06 -0.12 -0.04 1.46 1.23 1leiA1 LYS 62 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.53 1leiA1 LYS 62 HD3 -0.07 -0.02 -0.15 -0.04 1.68 1.40 1leiA1 LYS 62 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.85 1leiA1 LYS 62 HE3 -0.03 0.05 -0.11 -0.04 2.99 2.85 1leiA1 ILE 63 H 0.01 0.61 0.21 -0.55 8.25 8.53 1leiA1 ILE 63 HA -0.14 0.13 0.85 -0.75 4.18 4.27 1leiA1 ILE 63 HB 0.08 0.07 0.16 -0.04 1.89 2.15 1leiA1 ILE 63 HG12 -0.19 0.14 -0.01 -0.04 1.49 1.39 1leiA1 ILE 63 HG13 -0.12 -0.01 -0.12 -0.04 1.21 0.91 1leiA1 ILE 63 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.60 1leiA1 ILE 63 HD13 -0.18 -0.01 -0.25 -0.04 0.88 0.39 1leiA1 ASN 64 H -0.40 0.56 0.29 -0.55 8.53 8.43 1leiA1 ASN 64 HA -0.13 0.04 0.65 -0.75 4.76 4.57 1leiA1 ASN 64 HB2 -1.40 0.09 0.15 -0.04 2.88 1.68 1leiA1 ASN 64 HB3 -0.26 -0.03 0.04 -0.04 2.79 2.50 1leiA1 ASN 64 HD21 -0.12 -0.04 -0.04 -0.04 7.03 6.79 1leiA1 ASN 64 HD22 -0.88 0.07 -0.03 -0.04 7.74 6.85 1leiA1 GLY 65 H -0.02 0.10 0.19 -0.55 8.43 8.16 1leiA1 GLY 65 HA2 0.05 -0.04 0.35 -0.51 4.01 3.86 1leiA1 GLY 65 HA3 0.08 0.17 0.50 -0.51 4.01 4.25 1leiA1 TYR 66 H 0.07 0.30 -0.33 -0.55 8.29 7.78 1leiA1 TYR 66 HA -0.00 0.07 0.46 -0.75 4.56 4.33 1leiA1 TYR 66 HB2 -0.01 0.16 -0.25 -0.04 3.06 2.92 1leiA1 TYR 66 HB3 -0.03 -0.02 -0.29 -0.04 2.98 2.61 1leiA1 TYR 66 HD2 0.00 0.05 -0.21 -0.04 7.15 6.95 1leiA1 TYR 66 HE2 0.01 0.07 -0.15 -0.04 6.85 6.75 1leiA1 THR 67 H -1.06 0.23 -0.02 -0.55 8.28 6.88 1leiA1 THR 67 HA 0.03 0.07 0.37 -0.75 4.39 4.11 1leiA1 THR 67 HB -0.04 0.13 -0.07 -0.04 4.32 4.29 1leiA1 THR 67 HG23 -0.14 -0.03 -0.07 -0.04 1.22 0.95 1leiA1 GLY 68 H 0.08 0.28 0.02 -0.55 8.43 8.26 1leiA1 GLY 68 HA2 -0.05 0.11 0.34 -0.51 4.01 3.89 1leiA1 GLY 68 HA3 -0.16 0.12 0.64 -0.51 4.01 4.11 1leiA1 PRO 69 HA 0.10 0.14 0.70 -0.51 4.44 4.87 1leiA1 PRO 69 HB2 0.08 0.04 -0.05 -0.04 2.28 2.31 1leiA1 PRO 69 HB3 0.05 0.01 0.09 -0.04 2.02 2.14 1leiA1 PRO 69 HG2 0.04 0.04 0.06 -0.04 2.03 2.13 1leiA1 PRO 69 HG3 0.03 0.01 0.02 -0.04 2.03 2.06 1leiA1 PRO 69 HD2 0.12 0.12 0.18 -0.04 3.68 4.06 1leiA1 PRO 69 HD3 0.00 0.12 0.24 -0.04 3.65 3.97 1leiA1 GLY 70 H 0.08 0.28 0.26 -0.55 8.43 8.50 1leiA1 GLY 70 HA2 0.03 0.03 0.33 -0.51 4.01 3.89 1leiA1 GLY 70 HA3 0.02 0.23 0.63 -0.51 4.01 4.37 1leiA1 THR 71 H -0.00 0.71 0.42 -0.55 8.28 8.86 1leiA1 THR 71 HA 0.05 -0.03 0.97 -0.75 4.39 4.63 1leiA1 THR 71 HB 0.02 0.00 -0.04 -0.04 4.32 4.27 1leiA1 THR 71 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 1leiA1 VAL 72 H 0.09 0.68 0.36 -0.55 8.24 8.83 1leiA1 VAL 72 HA 0.07 0.18 0.98 -0.75 4.13 4.60 1leiA1 VAL 72 HB 0.10 -0.02 -0.16 -0.04 2.12 2.01 1leiA1 VAL 72 HG13 0.38 -0.02 -0.14 -0.04 0.97 1.16 1leiA1 VAL 72 HG23 0.24 -0.01 -0.32 -0.04 0.95 0.83 1leiA1 ARG 73 H 0.07 0.65 0.26 -0.55 8.46 8.90 1leiA1 ARG 73 HA 0.17 0.30 1.16 -0.75 4.34 5.21 1leiA1 ARG 73 HB2 0.04 -0.05 0.02 -0.04 1.90 1.87 1leiA1 ARG 73 HB3 -0.02 0.03 0.17 -0.04 1.80 1.94 1leiA1 ARG 73 HG2 -0.03 -0.06 -0.34 -0.04 1.67 1.20 1leiA1 ARG 73 HG3 0.18 0.15 -0.00 -0.04 1.67 1.96 1leiA1 ARG 73 HD2 -0.21 -0.04 -0.05 -0.04 3.22 2.87 1leiA1 ARG 73 HD3 -0.57 -0.00 -0.10 -0.04 3.22 2.51 1leiA1 ILE 74 H 0.22 0.69 0.34 -0.55 8.25 8.94 1leiA1 ILE 74 HA -0.16 0.49 1.21 -0.75 4.18 4.97 1leiA1 ILE 74 HB -0.11 -0.06 0.14 -0.04 1.89 1.82 1leiA1 ILE 74 HG12 -0.09 0.04 -0.21 -0.04 1.49 1.19 1leiA1 ILE 74 HG13 -0.01 -0.06 -0.46 -0.04 1.21 0.64 1leiA1 ILE 74 HG23 -0.51 -0.00 -0.11 -0.04 0.93 0.27 1leiA1 ILE 74 HD13 -1.05 -0.01 -0.16 -0.04 0.88 -0.39 1leiA1 SER 75 H -0.16 0.41 0.33 -0.55 8.46 8.50 1leiA1 SER 75 HA 0.02 0.20 1.00 -0.75 4.49 4.96 1leiA1 SER 75 HB2 -0.03 0.02 0.15 -0.04 3.95 4.05 1leiA1 SER 75 HB3 -0.08 0.01 -0.05 -0.04 3.93 3.77 1leiA1 LEU 76 H -0.02 0.25 0.18 -0.55 8.37 8.24 1leiA1 LEU 76 HA -0.09 0.34 1.08 -0.75 4.35 4.93 1leiA1 LEU 76 HB2 -0.04 0.12 0.08 -0.04 1.64 1.75 1leiA1 LEU 76 HB3 -0.15 -0.03 -0.08 -0.04 1.64 1.34 1leiA1 LEU 76 HG -0.09 0.01 -0.21 -0.04 1.64 1.30 1leiA1 LEU 76 HD13 -0.21 0.01 -0.41 -0.04 0.93 0.27 1leiA1 LEU 76 HD23 -0.17 0.01 -0.26 -0.04 0.89 0.43 1leiA1 VAL 77 H -0.01 0.60 0.27 -0.55 8.24 8.55 1leiA1 VAL 77 HA 0.12 0.26 0.96 -0.75 4.13 4.71 1leiA1 VAL 77 HB 0.16 -0.03 -0.15 -0.04 2.12 2.06 1leiA1 VAL 77 HG13 0.15 -0.03 -0.35 -0.04 0.97 0.70 1leiA1 VAL 77 HG23 0.03 0.03 -0.17 -0.04 0.95 0.81 1leiA1 THR 78 H 0.11 0.38 0.08 -0.55 8.28 8.30 1leiA1 THR 78 HA 0.22 0.07 0.43 -0.75 4.39 4.36 1leiA1 THR 78 HB -0.02 -0.22 0.17 -0.04 4.32 4.21 1leiA1 THR 78 HG23 -0.07 0.06 0.05 -0.04 1.22 1.21 1leiA1 LYS 79 H 0.05 0.06 0.12 -0.55 8.42 8.09 1leiA1 LYS 79 HA 0.05 0.15 0.39 -0.75 4.32 4.16 1leiA1 LYS 79 HB2 -0.02 0.01 -0.08 -0.04 1.87 1.74 1leiA1 LYS 79 HB3 0.02 -0.11 0.12 -0.04 1.79 1.77 1leiA1 LYS 79 HG2 0.04 0.01 -0.27 -0.04 1.46 1.19 1leiA1 LYS 79 HG3 0.01 0.05 -0.05 -0.04 1.46 1.42 1leiA1 LYS 79 HD2 0.04 0.02 -0.06 -0.04 1.69 1.64 1leiA1 LYS 79 HD3 0.07 -0.06 -0.04 -0.04 1.68 1.61 1leiA1 LYS 79 HE2 0.17 -0.02 -0.05 -0.04 2.99 3.05 1leiA1 LYS 79 HE3 0.07 -0.03 -0.07 -0.04 2.99 2.92 1leiA1 ASP 80 H -0.03 -0.05 -0.02 -0.55 8.40 7.75 1leiA1 ASP 80 HA -0.05 0.22 0.55 -0.75 4.63 4.59 1leiA1 ASP 80 HB2 -0.09 -0.05 0.04 -0.04 2.71 2.57 1leiA1 ASP 80 HB3 -0.11 0.04 -0.01 -0.04 2.70 2.57 1leiA1 PRO 81 HA -0.67 0.05 0.36 -0.51 4.44 3.66 1leiA1 PRO 81 HB2 -0.18 0.01 0.05 -0.04 2.28 2.12 1leiA1 PRO 81 HB3 -0.16 0.00 0.02 -0.04 2.02 1.84 1leiA1 PRO 81 HG2 -0.09 0.00 0.06 -0.04 2.03 1.96 1leiA1 PRO 81 HG3 -0.09 0.06 0.10 -0.04 2.03 2.06 1leiA1 PRO 81 HD2 -0.12 0.06 0.11 -0.04 3.68 3.68 1leiA1 PRO 81 HD3 -0.07 0.17 0.19 -0.04 3.65 3.89 1leiA1 PRO 82 HA -0.20 0.12 0.64 -0.51 4.44 4.50 1leiA1 PRO 82 HB2 -0.14 0.00 0.19 -0.04 2.28 2.29 1leiA1 PRO 82 HB3 -0.10 0.01 0.09 -0.04 2.02 1.98 1leiA1 PRO 82 HG2 -0.11 -0.00 0.03 -0.04 2.03 1.90 1leiA1 PRO 82 HG3 -0.12 0.02 -0.02 -0.04 2.03 1.87 1leiA1 PRO 82 HD2 -0.19 0.08 -0.10 -0.04 3.68 3.43 1leiA1 PRO 82 HD3 -0.18 0.02 -0.01 -0.04 3.65 3.45 1leiA1 HIS 83 H -0.56 0.60 -0.04 -0.55 8.41 7.88 1leiA1 HIS 83 HA -0.08 0.06 0.24 -0.75 4.63 4.09 1leiA1 HIS 83 HB2 -0.51 -0.09 0.10 -0.04 3.26 2.72 1leiA1 HIS 83 HB3 -0.08 -0.01 -0.07 -0.04 3.20 2.99 1leiA1 HIS 83 HD2 -0.09 0.26 -0.44 -0.04 6.97 6.66 1leiA1 HIS 83 HE1 -0.20 -0.10 -0.00 -0.04 7.75 7.40 1leiA1 ARG 84 H -0.02 0.25 0.36 -0.55 8.46 8.50 1leiA1 ARG 84 HA 0.08 0.05 0.61 -0.75 4.34 4.33 1leiA1 ARG 84 HB2 0.06 0.06 0.08 -0.04 1.90 2.06 1leiA1 ARG 84 HB3 -0.01 -0.06 -0.03 -0.04 1.80 1.67 1leiA1 ARG 84 HG2 -0.08 -0.03 0.19 -0.04 1.67 1.71 1leiA1 ARG 84 HG3 0.02 0.07 -0.07 -0.04 1.67 1.65 1leiA1 ARG 84 HD2 -0.13 -0.00 -0.09 -0.04 3.22 2.96 1leiA1 ARG 84 HD3 -0.13 -0.02 0.00 -0.04 3.22 3.03 1leiA1 PRO 85 HA 0.06 0.10 0.53 -0.51 4.44 4.62 1leiA1 PRO 85 HB2 0.03 -0.08 0.08 -0.04 2.28 2.27 1leiA1 PRO 85 HB3 0.01 0.18 0.20 -0.04 2.02 2.37 1leiA1 PRO 85 HG2 0.01 -0.01 0.13 -0.04 2.03 2.12 1leiA1 PRO 85 HG3 0.00 -0.00 0.35 -0.04 2.03 2.34 1leiA1 PRO 85 HD2 0.07 0.07 0.18 -0.04 3.68 3.96 1leiA1 PRO 85 HD3 0.05 0.00 0.23 -0.04 3.65 3.89 1leiA1 HIS 86 H 0.12 0.60 0.37 -0.55 8.41 8.95 1leiA1 HIS 86 HA 0.05 0.11 0.72 -0.75 4.63 4.76 1leiA1 HIS 86 HB2 -0.00 -0.05 -0.38 -0.04 3.26 2.78 1leiA1 HIS 86 HB3 -0.05 0.02 -0.12 -0.04 3.20 3.01 1leiA1 HIS 86 HD2 -0.01 0.01 -0.09 -0.04 6.97 6.83 1leiA1 HIS 86 HE1 -1.28 -0.09 -0.02 -0.04 7.75 6.31 1leiA1 PRO 87 HA -0.10 0.11 0.31 -0.51 4.44 4.26 1leiA1 PRO 87 HB2 -0.12 -0.07 -0.01 -0.04 2.28 2.03 1leiA1 PRO 87 HB3 -0.33 0.04 0.09 -0.04 2.02 1.78 1leiA1 PRO 87 HG2 -0.40 -0.07 0.06 -0.04 2.03 1.58 1leiA1 PRO 87 HG3 -0.53 0.00 0.03 -0.04 2.03 1.49 1leiA1 PRO 87 HD2 -1.02 0.07 0.20 -0.04 3.68 2.89 1leiA1 PRO 87 HD3 -0.88 0.22 0.14 -0.04 3.65 3.09 1leiA1 HIS 88 H 0.26 0.00 -0.20 -0.55 8.41 7.92 1leiA1 HIS 88 HA -0.08 -0.02 0.38 -0.75 4.63 4.16 1leiA1 HIS 88 HB2 -0.46 0.03 -0.13 -0.04 3.26 2.66 1leiA1 HIS 88 HB3 -0.33 0.00 -0.10 -0.04 3.20 2.73 1leiA1 HIS 88 HD2 -0.63 0.03 -0.16 -0.04 6.97 6.15 1leiA1 HIS 88 HE1 0.05 0.06 0.04 -0.04 7.75 7.86 1leiA1 GLU 89 H -0.06 0.38 0.30 -0.55 8.60 8.67 1leiA1 GLU 89 HA -0.02 0.34 0.98 -0.75 4.29 4.83 1leiA1 GLU 89 HB2 -0.05 -0.03 0.13 -0.04 2.09 2.09 1leiA1 GLU 89 HB3 -0.04 -0.07 -0.05 -0.04 1.99 1.79 1leiA1 GLU 89 HG2 -0.01 0.11 -0.03 -0.04 2.34 2.37 1leiA1 GLU 89 HG3 -0.01 0.06 -0.09 -0.04 2.34 2.26 1leiA1 LEU 90 H -0.03 0.70 0.13 -0.55 8.37 8.63 1leiA1 LEU 90 HA -0.09 0.16 0.74 -0.75 4.35 4.41 1leiA1 LEU 90 HB2 -0.07 -0.04 -0.03 -0.04 1.64 1.46 1leiA1 LEU 90 HB3 -0.00 0.11 0.24 -0.04 1.64 1.95 1leiA1 LEU 90 HG -0.02 -0.01 -0.07 -0.04 1.64 1.49 1leiA1 LEU 90 HD13 -0.10 0.00 -0.22 -0.04 0.93 0.57 1leiA1 LEU 90 HD23 -0.09 0.04 -0.10 -0.04 0.89 0.70 1leiA1 VAL 91 H -0.06 0.30 -0.00 -0.55 8.24 7.93 1leiA1 VAL 91 HA -0.02 0.04 0.40 -0.75 4.13 3.79 1leiA1 VAL 91 HB -0.02 -0.02 0.03 -0.04 2.12 2.07 1leiA1 VAL 91 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.78 1leiA1 VAL 91 HG23 -0.03 0.05 -0.20 -0.04 0.95 0.72 1leiA1 GLY 92 H 0.01 0.15 0.18 -0.55 8.43 8.22 1leiA1 GLY 92 HA2 0.02 -0.03 0.30 -0.51 4.01 3.80 1leiA1 GLY 92 HA3 0.04 0.43 0.81 -0.51 4.01 4.78 1leiA1 LYS 93 H 0.06 0.18 0.15 -0.55 8.42 8.26 1leiA1 LYS 93 HA 0.05 -0.04 0.43 -0.75 4.32 4.00 1leiA1 LYS 93 HB2 0.06 -0.00 0.13 -0.04 1.87 2.01 1leiA1 LYS 93 HB3 0.12 0.01 0.11 -0.04 1.79 1.99 1leiA1 LYS 93 HG2 0.09 -0.01 -0.06 -0.04 1.46 1.44 1leiA1 LYS 93 HG3 0.10 0.08 -0.35 -0.04 1.46 1.25 1leiA1 LYS 93 HD2 0.03 -0.06 0.08 -0.04 1.69 1.69 1leiA1 LYS 93 HD3 0.03 -0.00 0.03 -0.04 1.68 1.70 1leiA1 LYS 93 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1leiA1 LYS 93 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1leiA1 ASP 94 H 0.01 0.06 0.24 -0.55 8.40 8.17 1leiA1 ASP 94 HA -0.06 -0.02 0.37 -0.75 4.63 4.17 1leiA1 ASP 94 HB2 -0.05 0.15 -0.23 -0.04 2.71 2.54 1leiA1 ASP 94 HB3 -0.35 0.08 0.27 -0.04 2.70 2.66 1leiA1 CYS 95 H 0.00 0.33 -0.00 -0.55 8.50 8.28 1leiA1 CYS 95 HA -0.06 0.29 0.94 -0.75 4.58 4.99 1leiA1 CYS 95 HB2 0.01 -0.17 0.16 -0.04 2.97 2.93 1leiA1 CYS 95 HB3 -0.02 0.03 -0.13 -0.04 2.97 2.81 1leiA1 ARG 96 H -0.30 0.79 0.31 -0.55 8.46 8.71 1leiA1 ARG 96 HA -0.13 0.06 0.75 -0.75 4.34 4.27 1leiA1 ARG 96 HB2 -0.13 -0.06 0.09 -0.04 1.90 1.76 1leiA1 ARG 96 HB3 -0.14 0.01 -0.22 -0.04 1.80 1.40 1leiA1 ARG 96 HG2 -0.29 0.01 -0.28 -0.04 1.67 1.07 1leiA1 ARG 96 HG3 -0.17 -0.02 -0.06 -0.04 1.67 1.37 1leiA1 ARG 96 HD2 -0.65 0.13 0.33 -0.04 3.22 2.98 1leiA1 ARG 96 HD3 -0.81 -0.00 -0.03 -0.04 3.22 2.34 1leiA1 ASP 97 H -0.11 0.12 0.14 -0.55 8.40 8.01 1leiA1 ASP 97 HA -0.05 0.00 0.35 -0.75 4.63 4.17 1leiA1 ASP 97 HB2 -0.16 0.12 -0.11 -0.04 2.71 2.53 1leiA1 ASP 97 HB3 0.05 0.09 0.22 -0.04 2.70 3.03 1leiA1 GLY 98 H -0.10 -0.05 -0.61 -0.55 8.43 7.12 1leiA1 GLY 98 HA2 -0.02 -0.17 0.31 -0.51 4.01 3.62 1leiA1 GLY 98 HA3 0.04 0.28 0.68 -0.51 4.01 4.50 1leiA1 TYR 99 H -0.44 0.68 -0.02 -0.55 8.29 7.96 1leiA1 TYR 99 HA -0.01 0.16 1.13 -0.75 4.56 5.08 1leiA1 TYR 99 HB2 -0.01 0.14 0.05 -0.04 3.06 3.20 1leiA1 TYR 99 HB3 -0.03 -0.06 -0.04 -0.04 2.98 2.81 1leiA1 TYR 99 HD2 -0.02 0.08 -0.23 -0.04 7.15 6.94 1leiA1 TYR 99 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.72 1leiA1 TYR 100 H 0.23 0.46 0.38 -0.55 8.29 8.82 1leiA1 TYR 100 HA -0.04 0.29 0.94 -0.75 4.56 5.00 1leiA1 TYR 100 HB2 -0.00 0.06 -0.07 -0.04 3.06 3.00 1leiA1 TYR 100 HB3 -0.01 -0.03 0.18 -0.04 2.98 3.07 1leiA1 TYR 100 HD2 0.05 0.09 -0.21 -0.04 7.15 7.03 1leiA1 TYR 100 HE2 0.24 -0.04 -0.18 -0.04 6.85 6.83 1leiA1 GLU 101 H -0.45 0.56 0.35 -0.55 8.60 8.52 1leiA1 GLU 101 HA -0.07 0.24 0.93 -0.75 4.29 4.64 1leiA1 GLU 101 HB2 0.21 0.03 -0.21 -0.04 2.09 2.08 1leiA1 GLU 101 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.96 1leiA1 GLU 101 HG2 -0.00 -0.05 -0.17 -0.04 2.34 2.08 1leiA1 GLU 101 HG3 0.05 0.07 -0.01 -0.04 2.34 2.41 1leiA1 ALA 102 H -0.06 0.62 0.36 -0.55 8.40 8.77 1leiA1 ALA 102 HA -0.09 0.08 0.68 -0.75 4.34 4.25 1leiA1 ALA 102 HB3 -0.11 0.01 -0.04 -0.04 1.41 1.24 1leiA1 ASP 103 H 0.01 0.11 0.19 -0.55 8.40 8.17 1leiA1 ASP 103 HA 0.05 0.07 0.93 -0.75 4.63 4.93 1leiA1 ASP 103 HB2 0.02 -0.06 0.16 -0.04 2.71 2.79 1leiA1 ASP 103 HB3 0.04 0.17 0.16 -0.04 2.70 3.02 1leiA1 LEU 104 H 0.09 0.33 0.14 -0.55 8.37 8.38 1leiA1 LEU 104 HA 0.20 0.04 0.37 -0.75 4.35 4.20 1leiA1 LEU 104 HB2 0.16 0.03 -0.18 -0.04 1.64 1.61 1leiA1 LEU 104 HB3 0.41 0.06 -0.10 -0.04 1.64 1.96 1leiA1 LEU 104 HG 0.08 -0.12 -0.38 -0.04 1.64 1.17 1leiA1 LEU 104 HD13 0.01 0.02 -0.30 -0.04 0.93 0.62 1leiA1 LEU 104 HD23 -0.07 0.00 -0.24 -0.04 0.89 0.54 1leiA1 CYS 105 H 0.04 0.14 0.09 -0.55 8.50 8.23 1leiA1 CYS 105 HA 0.00 0.18 0.76 -0.75 4.58 4.77 1leiA1 CYS 105 HB2 -0.06 0.05 0.09 -0.04 2.97 3.01 1leiA1 CYS 105 HB3 -0.16 0.04 0.19 -0.04 2.97 3.00 1leiA1 PRO 106 HA 0.04 0.30 0.32 -0.51 4.44 4.60 1leiA1 PRO 106 HB2 0.00 -0.03 -0.05 -0.04 2.28 2.16 1leiA1 PRO 106 HB3 0.01 -0.03 -0.09 -0.04 2.02 1.87 1leiA1 PRO 106 HG2 0.02 -0.01 0.03 -0.04 2.03 2.03 1leiA1 PRO 106 HG3 0.05 0.06 -0.09 -0.04 2.03 2.01 1leiA1 PRO 106 HD2 0.01 0.00 0.20 -0.04 3.68 3.85 1leiA1 PRO 106 HD3 0.03 0.53 0.40 -0.04 3.65 4.57 1leiA1 ASP 107 H -0.03 -0.00 -0.60 -0.55 8.40 7.22 1leiA1 ASP 107 HA -0.03 0.13 0.54 -0.75 4.63 4.52 1leiA1 ASP 107 HB2 -0.05 0.01 -0.07 -0.04 2.71 2.55 1leiA1 ASP 107 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.68 1leiA1 ARG 108 H -0.08 0.56 -0.07 -0.55 8.46 8.32 1leiA1 ARG 108 HA -0.06 0.14 0.92 -0.75 4.34 4.58 1leiA1 ARG 108 HB2 -0.17 -0.08 -0.01 -0.04 1.90 1.60 1leiA1 ARG 108 HB3 -0.28 0.15 -0.01 -0.04 1.80 1.61 1leiA1 ARG 108 HG2 -0.08 0.07 -0.02 -0.04 1.67 1.60 1leiA1 ARG 108 HG3 -0.11 0.01 0.03 -0.04 1.67 1.56 1leiA1 ARG 108 HD2 -0.05 0.03 0.09 -0.04 3.22 3.24 1leiA1 ARG 108 HD3 -0.08 -0.09 0.18 -0.04 3.22 3.19 1leiA1 SER 109 H -0.03 0.05 0.21 -0.55 8.46 8.15 1leiA1 SER 109 HA 0.25 0.22 0.85 -0.75 4.49 5.06 1leiA1 SER 109 HB2 0.06 0.23 0.24 -0.04 3.95 4.44 1leiA1 SER 109 HB3 0.03 0.01 0.10 -0.04 3.93 4.03 1leiA1 ILE 110 H -0.03 -0.03 0.14 -0.55 8.25 7.78 1leiA1 ILE 110 HA 0.15 0.22 0.99 -0.75 4.18 4.79 1leiA1 ILE 110 HB -0.03 -0.06 0.14 -0.04 1.89 1.89 1leiA1 ILE 110 HG12 0.01 0.06 -0.01 -0.04 1.49 1.51 1leiA1 ILE 110 HG13 0.01 -0.10 -0.04 -0.04 1.21 1.03 1leiA1 ILE 110 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.71 1leiA1 ILE 110 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.81 1leiA1 HIS 111 H 0.17 0.84 0.30 -0.55 8.41 9.18 1leiA1 HIS 111 HA -0.17 0.11 0.90 -0.75 4.63 4.72 1leiA1 HIS 111 HB2 -0.12 -0.04 -0.06 -0.04 3.26 3.00 1leiA1 HIS 111 HB3 -0.31 0.02 -0.08 -0.04 3.20 2.78 1leiA1 HIS 111 HD2 -0.03 -0.04 -0.12 -0.04 6.97 6.74 1leiA1 HIS 111 HE1 0.02 0.03 -0.14 -0.04 7.75 7.61 1leiA1 SER 112 H -0.24 0.19 0.15 -0.55 8.46 8.02 1leiA1 SER 112 HA -0.01 0.35 1.11 -0.75 4.49 5.18 1leiA1 SER 112 HB2 0.03 0.04 -0.16 -0.04 3.95 3.81 1leiA1 SER 112 HB3 0.01 -0.00 -0.11 -0.04 3.93 3.79 1leiA1 PHE 113 H 0.34 0.63 0.14 -0.55 8.34 8.90 1leiA1 PHE 113 HA -0.07 0.09 0.82 -0.75 4.62 4.70 1leiA1 PHE 113 HB2 -0.10 0.02 0.07 -0.04 3.15 3.11 1leiA1 PHE 113 HB3 -0.29 -0.02 -0.06 -0.04 3.06 2.66 1leiA1 PHE 113 HD2 -0.20 0.13 -0.10 -0.04 7.28 7.07 1leiA1 PHE 113 HE2 0.08 0.01 -0.20 -0.04 7.38 7.23 1leiA1 PHE 113 HZ 0.03 -0.01 -0.23 -0.04 7.32 7.06 1leiA1 GLN 114 H -0.10 0.17 0.03 -0.55 8.47 8.03 1leiA1 GLN 114 HA -0.17 0.29 0.80 -0.75 4.36 4.53 1leiA1 GLN 114 HB2 -0.23 -0.00 0.02 -0.04 2.15 1.90 1leiA1 GLN 114 HB3 -0.65 0.03 0.10 -0.04 2.02 1.45 1leiA1 GLN 114 HG2 -1.18 0.02 -0.24 -0.04 2.40 0.96 1leiA1 GLN 114 HG3 -0.32 -0.02 -0.20 -0.04 2.39 1.81 1leiA1 GLN 114 HE21 -0.10 -0.01 -0.03 -0.04 6.97 6.78 1leiA1 GLN 114 HE22 -0.14 -0.00 -0.03 -0.04 7.69 7.47 1leiA1 ASN 115 H 0.01 0.10 -0.33 -0.55 8.53 7.77 1leiA1 ASN 115 HA 0.03 0.20 0.60 -0.75 4.76 4.84 1leiA1 ASN 115 HB2 0.02 0.07 -0.22 -0.04 2.88 2.70 1leiA1 ASN 115 HB3 0.04 -0.04 0.06 -0.04 2.79 2.81 1leiA1 ASN 115 HD21 0.02 0.03 -0.08 -0.04 7.03 6.96 1leiA1 ASN 115 HD22 0.03 0.10 -0.06 -0.04 7.74 7.76 1leiA1 LEU 116 H 0.03 0.18 -0.01 -0.55 8.37 8.02 1leiA1 LEU 116 HA -0.04 0.25 0.73 -0.75 4.35 4.54 1leiA1 LEU 116 HB2 -0.02 0.00 0.11 -0.04 1.64 1.69 1leiA1 LEU 116 HB3 -0.08 0.03 -0.09 -0.04 1.64 1.45 1leiA1 LEU 116 HG -0.08 -0.14 -0.15 -0.04 1.64 1.24 1leiA1 LEU 116 HD13 -0.20 0.02 -0.06 -0.04 0.93 0.65 1leiA1 LEU 116 HD23 -0.31 0.04 -0.16 -0.04 0.89 0.42 1leiA1 GLY 117 H -0.03 0.57 0.11 -0.55 8.43 8.53 1leiA1 GLY 117 HA2 -0.02 0.02 0.80 -0.51 4.01 4.31 1leiA1 GLY 117 HA3 -0.02 0.11 0.11 -0.51 4.01 3.70 1leiA1 ILE 118 H -0.08 0.12 0.04 -0.55 8.25 7.79 1leiA1 ILE 118 HA -0.24 0.23 0.64 -0.75 4.18 4.06 1leiA1 ILE 118 HB -0.33 -0.05 0.08 -0.04 1.89 1.55 1leiA1 ILE 118 HG12 -0.54 0.02 -0.15 -0.04 1.49 0.77 1leiA1 ILE 118 HG13 -0.31 0.07 -0.15 -0.04 1.21 0.78 1leiA1 ILE 118 HG23 -1.29 -0.02 -0.24 -0.04 0.93 -0.66 1leiA1 ILE 118 HD13 -0.06 -0.01 -0.15 -0.04 0.88 0.62 1leiA1 GLN 119 H -0.21 0.87 0.38 -0.55 8.47 8.97 1leiA1 GLN 119 HA -0.18 0.24 0.92 -0.75 4.36 4.58 1leiA1 GLN 119 HB2 -0.09 -0.00 0.07 -0.04 2.15 2.08 1leiA1 GLN 119 HB3 -0.10 -0.09 0.11 -0.04 2.02 1.90 1leiA1 GLN 119 HG2 -0.07 0.14 -0.12 -0.04 2.40 2.31 1leiA1 GLN 119 HG3 -0.05 -0.00 -0.11 -0.04 2.39 2.18 1leiA1 GLN 119 HE21 -0.02 -0.05 -0.06 -0.04 6.97 6.80 1leiA1 GLN 119 HE22 -0.06 -0.01 -0.10 -0.04 7.69 7.49 1leiA1 CYS 120 H -0.38 0.30 0.02 -0.55 8.50 7.89 1leiA1 CYS 120 HA -1.19 -0.01 0.29 -0.75 4.58 2.91 1leiA1 CYS 120 HB2 -0.50 0.09 -0.03 -0.04 2.97 2.48 1leiA1 CYS 120 HB3 -0.57 -0.03 -0.01 -0.04 2.97 2.32 1leiA1 VAL 121 H 0.26 0.08 0.12 -0.55 8.24 8.15 1leiA1 VAL 121 HA -0.04 0.09 0.61 -0.75 4.13 4.04 1leiA1 VAL 121 HB 0.03 -0.10 0.06 -0.04 2.12 2.07 1leiA1 VAL 121 HG13 0.08 0.01 -0.10 -0.04 0.97 0.91 1leiA1 VAL 121 HG23 0.08 0.08 -0.24 -0.04 0.95 0.83 1leiA1 LYS 122 H 0.06 0.08 0.12 -0.55 8.42 8.12 1leiA1 LYS 122 HA 0.25 0.15 0.50 -0.75 4.32 4.46 1leiA1 LYS 122 HB2 0.15 0.07 0.11 -0.04 1.87 2.16 1leiA1 LYS 122 HB3 0.08 -0.06 0.02 -0.04 1.79 1.79 1leiA1 LYS 122 HG2 0.08 -0.25 0.08 -0.04 1.46 1.33 1leiA1 LYS 122 HG3 0.15 0.07 0.12 -0.04 1.46 1.75 1leiA1 LYS 122 HD2 0.06 0.01 -0.00 -0.04 1.69 1.72 1leiA1 LYS 122 HD3 0.05 0.03 0.03 -0.04 1.68 1.75 1leiA1 LYS 122 HE2 0.05 0.04 0.01 -0.04 2.99 3.05 1leiA1 LYS 122 HE3 0.06 0.02 0.02 -0.04 2.99 3.06 1leiA1 LYS 123 H 0.12 0.15 0.15 -0.55 8.42 8.29 1leiA1 LYS 123 HA 0.07 0.18 0.44 -0.75 4.32 4.26 1leiA1 LYS 123 HB2 0.08 0.06 0.14 -0.04 1.87 2.10 1leiA1 LYS 123 HB3 0.06 -0.05 0.15 -0.04 1.79 1.91 1leiA1 LYS 123 HG2 0.04 0.02 0.01 -0.04 1.46 1.49 1leiA1 LYS 123 HG3 0.04 -0.01 -0.17 -0.04 1.46 1.28 1leiA1 LYS 123 HD2 0.05 0.00 0.12 -0.04 1.69 1.82 1leiA1 LYS 123 HD3 0.06 0.02 0.05 -0.04 1.68 1.77 1leiA1 LYS 123 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 1leiA1 LYS 123 HE3 0.03 -0.02 0.03 -0.04 2.99 3.00 1leiA1 ARG 124 H 0.05 0.09 -0.05 -0.55 8.46 8.00 1leiA1 ARG 124 HA 0.02 0.16 0.49 -0.75 4.34 4.26 1leiA1 ARG 124 HB2 0.02 0.05 0.16 -0.04 1.90 2.10 1leiA1 ARG 124 HB3 0.03 0.02 0.10 -0.04 1.80 1.91 1leiA1 ARG 124 HG2 0.04 -0.04 0.04 -0.04 1.67 1.66 1leiA1 ARG 124 HG3 0.03 0.01 -0.16 -0.04 1.67 1.51 1leiA1 ARG 124 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 1leiA1 ARG 124 HD3 0.02 0.03 -0.02 -0.04 3.22 3.20 1leiA1 ASP 125 H 0.03 0.29 -0.76 -0.55 8.40 7.41 1leiA1 ASP 125 HA 0.00 0.19 0.87 -0.75 4.63 4.94 1leiA1 ASP 125 HB2 0.02 0.05 0.02 -0.04 2.71 2.75 1leiA1 ASP 125 HB3 0.01 0.02 0.15 -0.04 2.70 2.84 1leiA1 LEU 126 H -0.00 0.34 -0.22 -0.55 8.37 7.93 1leiA1 LEU 126 HA -0.07 0.11 0.44 -0.75 4.35 4.07 1leiA1 LEU 126 HB2 -0.02 0.17 0.21 -0.04 1.64 1.96 1leiA1 LEU 126 HB3 -0.02 -0.07 0.16 -0.04 1.64 1.67 1leiA1 LEU 126 HG -0.12 0.04 -0.14 -0.04 1.64 1.38 1leiA1 LEU 126 HD13 -0.24 0.00 0.05 -0.04 0.93 0.69 1leiA1 LEU 126 HD23 0.02 -0.01 0.04 -0.04 0.89 0.89 1leiA1 GLU 127 H -0.03 0.12 -0.08 -0.55 8.60 8.07 1leiA1 GLU 127 HA -0.05 0.17 0.42 -0.75 4.29 4.08 1leiA1 GLU 127 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 1leiA1 GLU 127 HB3 -0.01 0.04 -0.04 -0.04 1.99 1.94 1leiA1 GLU 127 HG2 -0.01 0.09 0.04 -0.04 2.34 2.42 1leiA1 GLU 127 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1leiA1 GLN 128 H -0.02 0.05 -0.35 -0.55 8.47 7.60 1leiA1 GLN 128 HA -0.01 0.06 0.42 -0.75 4.36 4.07 1leiA1 GLN 128 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 1leiA1 GLN 128 HB3 -0.01 0.09 0.09 -0.04 2.02 2.14 1leiA1 GLN 128 HG2 -0.01 0.04 -0.14 -0.04 2.40 2.26 1leiA1 GLN 128 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 1leiA1 GLN 128 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.90 1leiA1 GLN 128 HE22 -0.00 0.04 -0.05 -0.04 7.69 7.64 1leiA1 ALA 129 H -0.04 0.49 -0.18 -0.55 8.40 8.12 1leiA1 ALA 129 HA -0.03 0.01 0.36 -0.75 4.34 3.92 1leiA1 ALA 129 HB3 -0.07 0.08 0.16 -0.04 1.41 1.54 1leiA1 ILE 130 H -0.11 0.40 -0.15 -0.55 8.25 7.85 1leiA1 ILE 130 HA -0.10 0.13 0.41 -0.75 4.18 3.86 1leiA1 ILE 130 HB -0.07 -0.01 0.16 -0.04 1.89 1.93 1leiA1 ILE 130 HG12 -0.29 0.15 0.10 -0.04 1.49 1.41 1leiA1 ILE 130 HG13 -0.27 0.07 0.03 -0.04 1.21 1.00 1leiA1 ILE 130 HG23 -0.01 0.05 -0.01 -0.04 0.93 0.92 1leiA1 ILE 130 HD13 -0.61 -0.01 -0.05 -0.04 0.88 0.17 1leiA1 SER 131 H -0.03 0.53 -0.09 -0.55 8.46 8.32 1leiA1 SER 131 HA -0.01 -0.03 0.44 -0.75 4.49 4.14 1leiA1 SER 131 HB2 -0.01 0.16 0.23 -0.04 3.95 4.29 1leiA1 SER 131 HB3 -0.01 -0.07 0.03 -0.04 3.93 3.84 1leiA1 GLN 132 H -0.02 0.53 -0.31 -0.55 8.47 8.13 1leiA1 GLN 132 HA 0.00 -0.02 0.48 -0.75 4.36 4.07 1leiA1 GLN 132 HB2 -0.01 0.22 0.09 -0.04 2.15 2.42 1leiA1 GLN 132 HB3 0.01 -0.03 0.04 -0.04 2.02 1.99 1leiA1 GLN 132 HG2 -0.00 -0.07 -0.01 -0.04 2.40 2.28 1leiA1 GLN 132 HG3 -0.01 0.15 0.00 -0.04 2.39 2.49 1leiA1 GLN 132 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.84 1leiA1 GLN 132 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1leiA1 ARG 133 H -0.01 0.39 -0.39 -0.55 8.46 7.90 1leiA1 ARG 133 HA 0.02 0.10 0.57 -0.75 4.34 4.26 1leiA1 ARG 133 HB2 -0.01 0.12 0.21 -0.04 1.90 2.17 1leiA1 ARG 133 HB3 -0.00 0.02 0.10 -0.04 1.80 1.87 1leiA1 ARG 133 HG2 -0.03 0.40 0.12 -0.04 1.67 2.12 1leiA1 ARG 133 HG3 -0.04 -0.08 -0.22 -0.04 1.67 1.28 1leiA1 ARG 133 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 1leiA1 ARG 133 HD3 0.03 -0.06 0.03 -0.04 3.22 3.17 1leiA1 ILE 134 H -0.00 0.43 -0.03 -0.55 8.25 8.10 1leiA1 ILE 134 HA 0.00 0.07 0.52 -0.75 4.18 4.02 1leiA1 ILE 134 HB 0.00 -0.00 0.26 -0.04 1.89 2.11 1leiA1 ILE 134 HG12 0.01 -0.02 0.02 -0.04 1.49 1.47 1leiA1 ILE 134 HG13 0.00 0.26 0.06 -0.04 1.21 1.49 1leiA1 ILE 134 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 1leiA1 ILE 134 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 1leiA1 GLN 135 H 0.00 0.62 0.17 -0.55 8.47 8.72 1leiA1 GLN 135 HA 0.01 -0.03 0.32 -0.75 4.36 3.91 1leiA1 GLN 135 HB2 0.00 -0.05 0.17 -0.04 2.15 2.23 1leiA1 GLN 135 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 1leiA1 GLN 135 HG2 0.01 0.02 -0.05 -0.04 2.40 2.34 1leiA1 GLN 135 HG3 0.01 -0.03 0.13 -0.04 2.39 2.45 1leiA1 GLN 135 HE21 0.00 -0.05 0.01 -0.04 6.97 6.89 1leiA1 GLN 135 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 1leiA1 THR 136 H 0.01 0.08 -1.32 -0.55 8.28 6.51 1leiA1 THR 136 HA 0.03 0.12 0.89 -0.75 4.39 4.68 1leiA1 THR 136 HB 0.05 0.02 0.06 -0.04 4.32 4.41 1leiA1 THR 136 HG23 0.05 -0.05 -0.00 -0.04 1.22 1.18 1leiA1 ASN 137 H 0.00 0.87 -0.01 -0.55 8.53 8.84 1leiA1 ASN 137 HA -0.01 -0.02 0.34 -0.75 4.76 4.31 1leiA1 ASN 137 HB2 -0.02 0.24 0.06 -0.04 2.88 3.12 1leiA1 ASN 137 HB3 -0.02 -0.09 0.22 -0.04 2.79 2.86 1leiA1 ASN 137 HD21 0.01 -0.06 -0.07 -0.04 7.03 6.87 1leiA1 ASN 137 HD22 0.00 0.00 -0.07 -0.04 7.74 7.63 1leiA1 ASN 138 H -0.03 0.71 0.02 -0.55 8.53 8.68 1leiA1 ASN 138 HA -0.19 0.12 0.84 -0.75 4.76 4.78 1leiA1 ASN 138 HB2 -0.04 0.06 -0.00 -0.04 2.88 2.85 1leiA1 ASN 138 HB3 -0.02 -0.00 0.29 -0.04 2.79 3.01 1leiA1 ASN 138 HD21 0.05 -0.11 0.01 -0.04 7.03 6.94 1leiA1 ASN 138 HD22 0.10 0.10 0.06 -0.04 7.74 7.96 1leiA1 ASN 139 H -0.16 0.26 -0.22 -0.55 8.53 7.87 1leiA1 ASN 139 HA -0.07 0.17 0.67 -0.75 4.76 4.77 1leiA1 ASN 139 HB2 -0.05 0.09 -0.30 -0.04 2.88 2.58 1leiA1 ASN 139 HB3 -0.13 -0.00 0.08 -0.04 2.79 2.70 1leiA1 ASN 139 HD21 0.02 0.20 -0.04 -0.04 7.03 7.18 1leiA1 ASN 139 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 1leiA1 PRO 140 HA -0.40 0.09 0.39 -0.51 4.44 4.00 1leiA1 PRO 140 HB2 -0.36 0.07 -0.07 -0.04 2.28 1.87 1leiA1 PRO 140 HB3 -0.39 0.02 0.00 -0.04 2.02 1.61 1leiA1 PRO 140 HG2 -0.11 0.05 -0.10 -0.04 2.03 1.82 1leiA1 PRO 140 HG3 -0.20 0.04 -0.03 -0.04 2.03 1.80 1leiA1 PRO 140 HD2 -0.04 0.17 -0.01 -0.04 3.68 3.76 1leiA1 PRO 140 HD3 -0.13 0.13 -0.20 -0.04 3.65 3.41 1leiA1 PHE 141 H -0.01 0.12 -0.35 -0.55 8.34 7.54 1leiA1 PHE 141 HA -0.03 0.31 1.05 -0.75 4.62 5.20 1leiA1 PHE 141 HB2 0.01 0.11 -0.01 -0.04 3.15 3.22 1leiA1 PHE 141 HB3 0.03 -0.04 0.11 -0.04 3.06 3.13 1leiA1 PHE 141 HD2 0.03 0.06 -0.04 -0.04 7.28 7.29 1leiA1 PHE 141 HE2 -0.04 0.01 -0.11 -0.04 7.38 7.20 1leiA1 PHE 141 HZ -0.07 -0.00 -0.23 -0.04 7.32 6.97 1leiA1 HIS 142 H -0.51 0.51 -0.34 -0.55 8.41 7.52 1leiA1 HIS 142 HA 0.01 0.03 0.25 -0.75 4.63 4.17 1leiA1 HIS 142 HB2 0.03 0.08 -0.20 -0.04 3.26 3.12 1leiA1 HIS 142 HB3 0.01 -0.07 0.09 -0.04 3.20 3.19 1leiA1 HIS 142 HD2 -0.04 0.01 -0.16 -0.04 6.97 6.74 1leiA1 HIS 142 HE1 -0.06 -0.04 -0.02 -0.04 7.75 7.59 1leiA1 VAL 143 H 0.05 -0.02 -0.36 -0.55 8.24 7.36 1leiA1 VAL 143 HA 0.06 0.13 0.37 -0.75 4.13 3.94 1leiA1 VAL 143 HB 0.04 -0.05 -0.04 -0.04 2.12 2.03 1leiA1 VAL 143 HG13 0.00 0.04 -0.13 -0.04 0.97 0.83 1leiA1 VAL 143 HG23 0.07 -0.01 -0.31 -0.04 0.95 0.66 1leiA1 PRO 144 HA 0.03 0.05 0.45 -0.51 4.44 4.46 1leiA1 PRO 144 HB2 0.01 -0.09 0.08 -0.04 2.28 2.23 1leiA1 PRO 144 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1leiA1 PRO 144 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1leiA1 PRO 144 HG3 0.02 0.10 0.12 -0.04 2.03 2.23 1leiA1 PRO 144 HD2 0.01 0.06 0.19 -0.04 3.68 3.89 1leiA1 PRO 144 HD3 0.04 0.28 0.24 -0.04 3.65 4.16 1leiA1 ILE 145 H 0.02 0.15 0.19 -0.55 8.25 8.06 1leiA1 ILE 145 HA 0.02 0.19 0.40 -0.75 4.18 4.04 1leiA1 ILE 145 HB 0.01 -0.04 0.08 -0.04 1.89 1.90 1leiA1 ILE 145 HG12 0.02 -0.02 0.11 -0.04 1.49 1.56 1leiA1 ILE 145 HG13 0.02 0.00 0.04 -0.04 1.21 1.22 1leiA1 ILE 145 HG23 0.01 0.01 -0.02 -0.04 0.93 0.90 1leiA1 ILE 145 HD13 0.02 0.05 -0.02 -0.04 0.88 0.88 1leiA1 GLU 146 H 0.01 0.06 -0.26 -0.55 8.60 7.86 1leiA1 GLU 146 HA 0.01 0.11 0.40 -0.75 4.29 4.06 1leiA1 GLU 146 HB2 -0.00 0.03 -0.03 -0.04 2.09 2.05 1leiA1 GLU 146 HB3 0.00 0.01 0.06 -0.04 1.99 2.03 1leiA1 GLU 146 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.26 1leiA1 GLU 146 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.33 1leiA1 GLU 147 H 0.00 0.40 -0.49 -0.55 8.60 7.97 1leiA1 GLU 147 HA -0.03 0.08 0.67 -0.75 4.29 4.26 1leiA1 GLU 147 HB2 -0.01 0.21 0.04 -0.04 2.09 2.29 1leiA1 GLU 147 HB3 -0.05 0.03 0.03 -0.04 1.99 1.96 1leiA1 GLU 147 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.27 1leiA1 GLU 147 HG3 -0.02 -0.09 -0.07 -0.04 2.34 2.11 1leiA1 GLN 148 H 0.02 0.30 -0.30 -0.55 8.47 7.94 1leiA1 GLN 148 HA 0.09 0.15 0.44 -0.75 4.36 4.29 1leiA1 GLN 148 HB2 0.05 0.08 0.12 -0.04 2.15 2.36 1leiA1 GLN 148 HB3 0.11 -0.00 0.18 -0.04 2.02 2.26 1leiA1 GLN 148 HG2 0.06 0.01 -0.03 -0.04 2.40 2.40 1leiA1 GLN 148 HG3 0.03 0.06 -0.03 -0.04 2.39 2.41 1leiA1 GLN 148 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 1leiA1 GLN 148 HE22 0.06 0.03 0.04 -0.04 7.69 7.77 1leiA1 ARG 149 H 0.02 0.09 -0.95 -0.55 8.46 7.07 1leiA1 ARG 149 HA 0.11 0.17 0.86 -0.75 4.34 4.72 1leiA1 ARG 149 HB2 0.03 -0.08 0.00 -0.04 1.90 1.81 1leiA1 ARG 149 HB3 0.03 -0.00 -0.12 -0.04 1.80 1.66 1leiA1 ARG 149 HG2 0.00 0.12 -0.01 -0.04 1.67 1.74 1leiA1 ARG 149 HG3 0.00 -0.08 -0.15 -0.04 1.67 1.40 1leiA1 ARG 149 HD2 0.01 -0.07 0.01 -0.04 3.22 3.13 1leiA1 ARG 149 HD3 -0.00 0.11 0.09 -0.04 3.22 3.38 1leiA1 GLY 150 H -0.05 0.20 0.07 -0.55 8.43 8.10 1leiA1 GLY 150 HA2 -0.04 -0.06 0.43 -0.51 4.01 3.83 1leiA1 GLY 150 HA3 -0.12 0.04 0.35 -0.51 4.01 3.78 1leiA1 ASP 151 H -0.04 0.00 0.16 -0.55 8.40 7.98 1leiA1 ASP 151 HA 0.07 0.01 0.36 -0.75 4.63 4.31 1leiA1 ASP 151 HB2 -0.04 -0.01 -0.03 -0.04 2.71 2.58 1leiA1 ASP 151 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 1leiA1 TYR 152 H 0.16 0.10 0.18 -0.55 8.29 8.18 1leiA1 TYR 152 HA -0.11 0.24 1.00 -0.75 4.56 4.93 1leiA1 TYR 152 HB2 -0.15 -0.10 0.07 -0.04 3.06 2.84 1leiA1 TYR 152 HB3 -0.32 0.03 -0.08 -0.04 2.98 2.57 1leiA1 TYR 152 HD2 -0.25 -0.14 -0.09 -0.04 7.15 6.63 1leiA1 TYR 152 HE2 -0.10 0.13 -0.18 -0.04 6.85 6.65 1leiA1 ASP 153 H -0.02 0.21 0.15 -0.55 8.40 8.19 1leiA1 ASP 153 HA 0.07 0.04 0.65 -0.75 4.63 4.63 1leiA1 ASP 153 HB2 0.03 0.04 0.12 -0.04 2.71 2.86 1leiA1 ASP 153 HB3 0.06 0.06 0.26 -0.04 2.70 3.04 1leiA1 LEU 154 H 0.13 0.17 0.18 -0.55 8.37 8.30 1leiA1 LEU 154 HA 0.23 0.26 0.74 -0.75 4.35 4.83 1leiA1 LEU 154 HB2 0.21 -0.03 0.05 -0.04 1.64 1.83 1leiA1 LEU 154 HB3 0.34 -0.00 0.13 -0.04 1.64 2.07 1leiA1 LEU 154 HG 0.09 0.12 0.06 -0.04 1.64 1.87 1leiA1 LEU 154 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 1leiA1 LEU 154 HD23 -0.06 -0.01 -0.30 -0.04 0.89 0.48 1leiA1 ASN 155 H 0.20 0.07 -0.21 -0.55 8.53 8.04 1leiA1 ASN 155 HA 0.14 0.22 1.00 -0.75 4.76 5.37 1leiA1 ASN 155 HB2 0.12 0.02 0.04 -0.04 2.88 3.02 1leiA1 ASN 155 HB3 0.03 0.01 0.22 -0.04 2.79 3.01 1leiA1 ASN 155 HD21 0.07 0.01 -0.05 -0.04 7.03 7.02 1leiA1 ASN 155 HD22 0.07 0.02 -0.02 -0.04 7.74 7.77 1leiA1 ALA 156 H 0.26 0.22 -0.20 -0.55 8.40 8.14 1leiA1 ALA 156 HA -0.04 0.43 0.81 -0.75 4.34 4.79 1leiA1 ALA 156 HB3 -0.12 -0.01 -0.06 -0.04 1.41 1.19 1leiA1 VAL 157 H -0.04 0.58 0.29 -0.55 8.24 8.52 1leiA1 VAL 157 HA 0.05 0.18 0.77 -0.75 4.13 4.38 1leiA1 VAL 157 HB -0.25 0.07 -0.02 -0.04 2.12 1.88 1leiA1 VAL 157 HG13 -0.51 -0.02 -0.33 -0.04 0.97 0.07 1leiA1 VAL 157 HG23 -0.15 0.00 -0.27 -0.04 0.95 0.49 1leiA1 ARG 158 H -0.02 0.71 0.25 -0.55 8.46 8.85 1leiA1 ARG 158 HA -0.06 0.16 0.88 -0.75 4.34 4.55 1leiA1 ARG 158 HB2 -0.01 0.15 -0.04 -0.04 1.90 1.96 1leiA1 ARG 158 HB3 -0.06 0.03 -0.02 -0.04 1.80 1.71 1leiA1 ARG 158 HG2 -0.01 0.09 -0.21 -0.04 1.67 1.50 1leiA1 ARG 158 HG3 -0.02 -0.19 -0.37 -0.04 1.67 1.05 1leiA1 ARG 158 HD2 0.10 0.29 0.13 -0.04 3.22 3.70 1leiA1 ARG 158 HD3 -0.08 -0.07 -0.03 -0.04 3.22 2.99 1leiA1 LEU 159 H -0.11 0.16 0.14 -0.55 8.37 8.01 1leiA1 LEU 159 HA -0.25 0.19 0.64 -0.75 4.35 4.18 1leiA1 LEU 159 HB2 -0.26 -0.08 0.12 -0.04 1.64 1.38 1leiA1 LEU 159 HB3 -0.73 0.02 -0.03 -0.04 1.64 0.85 1leiA1 LEU 159 HG -0.11 0.02 -0.01 -0.04 1.64 1.50 1leiA1 LEU 159 HD13 -0.07 -0.00 -0.04 -0.04 0.93 0.78 1leiA1 LEU 159 HD23 -0.20 0.00 -0.11 -0.04 0.89 0.54 1leiA1 CYS 160 H -0.38 0.46 0.31 -0.55 8.50 8.34 1leiA1 CYS 160 HA -0.21 0.31 1.00 -0.75 4.58 4.93 1leiA1 CYS 160 HB2 -0.06 0.04 -0.23 -0.04 2.97 2.69 1leiA1 CYS 160 HB3 -0.13 -0.13 0.03 -0.04 2.97 2.70 1leiA1 PHE 161 H -0.03 0.68 0.24 -0.55 8.34 8.68 1leiA1 PHE 161 HA -0.09 0.28 0.97 -0.75 4.62 5.02 1leiA1 PHE 161 HB2 -0.05 -0.01 0.19 -0.04 3.15 3.24 1leiA1 PHE 161 HB3 -0.06 -0.02 -0.05 -0.04 3.06 2.88 1leiA1 PHE 161 HD2 -0.17 0.08 -0.19 -0.04 7.28 6.95 1leiA1 PHE 161 HE2 -0.36 -0.00 -0.19 -0.04 7.38 6.79 1leiA1 PHE 161 HZ -0.13 0.00 -0.15 -0.04 7.32 7.01 1leiA1 GLN 162 H -0.01 0.76 0.30 -0.55 8.47 8.98 1leiA1 GLN 162 HA -0.03 0.16 0.74 -0.75 4.36 4.47 1leiA1 GLN 162 HB2 -0.06 -0.05 0.21 -0.04 2.15 2.21 1leiA1 GLN 162 HB3 -0.08 0.04 0.04 -0.04 2.02 1.98 1leiA1 GLN 162 HG2 -0.18 0.05 -0.05 -0.04 2.40 2.18 1leiA1 GLN 162 HG3 -0.12 -0.09 -0.26 -0.04 2.39 1.88 1leiA1 GLN 162 HE21 -0.17 -0.02 -0.12 -0.04 6.97 6.62 1leiA1 GLN 162 HE22 -0.13 0.15 -0.09 -0.04 7.69 7.58 1leiA1 VAL 163 H 0.00 0.28 0.06 -0.55 8.24 8.03 1leiA1 VAL 163 HA 0.01 0.15 1.04 -0.75 4.13 4.57 1leiA1 VAL 163 HB -0.04 -0.01 0.04 -0.04 2.12 2.06 1leiA1 VAL 163 HG13 -0.09 0.00 -0.25 -0.04 0.97 0.59 1leiA1 VAL 163 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.71 1leiA1 THR 164 H -0.03 0.82 0.38 -0.55 8.28 8.90 1leiA1 THR 164 HA -0.07 0.18 1.17 -0.75 4.39 4.92 1leiA1 THR 164 HB -0.02 -0.11 0.17 -0.04 4.32 4.32 1leiA1 THR 164 HG23 -0.04 0.02 -0.28 -0.04 1.22 0.89 1leiA1 VAL 165 H -0.16 0.56 0.25 -0.55 8.24 8.33 1leiA1 VAL 165 HA -0.24 0.23 1.00 -0.75 4.13 4.37 1leiA1 VAL 165 HB -1.41 -0.11 0.20 -0.04 2.12 0.75 1leiA1 VAL 165 HG13 -0.76 -0.00 -0.22 -0.04 0.97 -0.05 1leiA1 VAL 165 HG23 -0.30 0.04 -0.04 -0.04 0.95 0.61 1leiA1 ARG 166 H -0.16 0.25 0.18 -0.55 8.46 8.17 1leiA1 ARG 166 HA 0.01 0.33 0.82 -0.75 4.34 4.75 1leiA1 ARG 166 HB2 0.20 -0.03 -0.01 -0.04 1.90 2.02 1leiA1 ARG 166 HB3 0.08 -0.01 -0.10 -0.04 1.80 1.73 1leiA1 ARG 166 HG2 0.10 0.05 -0.44 -0.04 1.67 1.34 1leiA1 ARG 166 HG3 0.12 -0.04 -0.13 -0.04 1.67 1.57 1leiA1 ARG 166 HD2 0.04 0.01 -0.20 -0.04 3.22 3.04 1leiA1 ARG 166 HD3 0.03 0.07 -0.30 -0.04 3.22 2.97 1leiA1 ASP 167 H 0.03 0.43 0.13 -0.55 8.40 8.44 1leiA1 ASP 167 HA 0.06 0.24 0.71 -0.75 4.63 4.88 1leiA1 ASP 167 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 1leiA1 ASP 167 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 1leiA1 PRO 168 HA 0.03 0.14 0.47 -0.51 4.44 4.57 1leiA1 PRO 168 HB2 0.02 -0.03 0.11 -0.04 2.28 2.34 1leiA1 PRO 168 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1leiA1 PRO 168 HG2 0.03 0.04 0.11 -0.04 2.03 2.16 1leiA1 PRO 168 HG3 0.03 0.09 0.10 -0.04 2.03 2.22 1leiA1 PRO 168 HD2 0.03 0.07 0.22 -0.04 3.68 3.97 1leiA1 PRO 168 HD3 0.05 0.21 0.22 -0.04 3.65 4.09 1leiA1 ALA 169 H 0.02 0.11 -0.19 -0.55 8.40 7.79 1leiA1 ALA 169 HA 0.01 0.09 0.36 -0.75 4.34 4.05 1leiA1 ALA 169 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1leiA1 GLY 170 H 0.03 0.53 -1.08 -0.55 8.43 7.36 1leiA1 GLY 170 HA2 0.04 0.09 0.25 -0.51 4.01 3.87 1leiA1 GLY 170 HA3 0.02 0.02 0.38 -0.51 4.01 3.92 1leiA1 ARG 171 H 0.02 -0.11 -0.36 -0.55 8.46 7.45 1leiA1 ARG 171 HA 0.01 0.25 0.81 -0.75 4.34 4.66 1leiA1 ARG 171 HB2 0.01 -0.11 -0.06 -0.04 1.90 1.70 1leiA1 ARG 171 HB3 0.00 0.10 0.05 -0.04 1.80 1.91 1leiA1 ARG 171 HG2 0.01 0.08 -0.12 -0.04 1.67 1.60 1leiA1 ARG 171 HG3 0.01 -0.00 -0.21 -0.04 1.67 1.43 1leiA1 ARG 171 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 1leiA1 ARG 171 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1leiA1 PRO 172 HA -0.01 0.26 0.49 -0.51 4.44 4.67 1leiA1 PRO 172 HB2 -0.01 -0.03 0.07 -0.04 2.28 2.28 1leiA1 PRO 172 HB3 -0.01 0.04 0.03 -0.04 2.02 2.04 1leiA1 PRO 172 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 1leiA1 PRO 172 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 1leiA1 PRO 172 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 1leiA1 PRO 172 HD3 0.00 0.16 0.23 -0.04 3.65 4.00 1leiA1 LEU 173 H -0.04 0.60 0.04 -0.55 8.37 8.42 1leiA1 LEU 173 HA -0.02 0.14 0.83 -0.75 4.35 4.54 1leiA1 LEU 173 HB2 -0.02 -0.02 -0.25 -0.04 1.64 1.31 1leiA1 LEU 173 HB3 -0.06 -0.07 -0.20 -0.04 1.64 1.26 1leiA1 LEU 173 HG -0.04 0.02 -0.35 -0.04 1.64 1.22 1leiA1 LEU 173 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1leiA1 LEU 173 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1leiA1 LEU 174 H -0.03 0.17 0.01 -0.55 8.37 7.97 1leiA1 LEU 174 HA -0.05 0.06 0.64 -0.75 4.35 4.25 1leiA1 LEU 174 HB2 -0.03 -0.05 0.01 -0.04 1.64 1.53 1leiA1 LEU 174 HB3 -0.02 -0.03 0.14 -0.04 1.64 1.68 1leiA1 LEU 174 HG -0.03 0.20 -0.22 -0.04 1.64 1.54 1leiA1 LEU 174 HD13 -0.04 0.00 -0.19 -0.04 0.93 0.66 1leiA1 LEU 174 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1leiA1 LEU 175 H -0.05 0.56 0.42 -0.55 8.37 8.75 1leiA1 LEU 175 HA -0.02 0.04 0.49 -0.75 4.35 4.11 1leiA1 LEU 175 HB2 -0.05 0.21 0.22 -0.04 1.64 1.97 1leiA1 LEU 175 HB3 -0.00 -0.01 0.08 -0.04 1.64 1.66 1leiA1 LEU 175 HG 0.01 0.25 0.14 -0.04 1.64 2.00 1leiA1 LEU 175 HD13 -0.06 0.01 -0.15 -0.04 0.93 0.69 1leiA1 LEU 175 HD23 -0.10 -0.06 -0.22 -0.04 0.89 0.47 1leiA1 THR 176 H 0.02 0.09 0.21 -0.55 8.28 8.05 1leiA1 THR 176 HA -0.01 0.13 0.53 -0.75 4.39 4.28 1leiA1 THR 176 HB 0.03 -0.03 0.14 -0.04 4.32 4.42 1leiA1 THR 176 HG23 0.05 -0.02 0.16 -0.04 1.22 1.37 1leiA1 PRO 177 HA -0.04 0.11 0.39 -0.51 4.44 4.39 1leiA1 PRO 177 HB2 -0.44 -0.02 -0.04 -0.04 2.28 1.75 1leiA1 PRO 177 HB3 -0.38 -0.03 -0.04 -0.04 2.02 1.52 1leiA1 PRO 177 HG2 -0.57 0.16 0.08 -0.04 2.03 1.66 1leiA1 PRO 177 HG3 -0.25 0.04 0.11 -0.04 2.03 1.89 1leiA1 PRO 177 HD2 -0.07 0.05 0.19 -0.04 3.68 3.80 1leiA1 PRO 177 HD3 -0.08 0.17 0.30 -0.04 3.65 4.00 1leiA1 VAL 178 H 0.09 0.27 0.26 -0.55 8.24 8.31 1leiA1 VAL 178 HA 0.13 0.19 0.99 -0.75 4.13 4.68 1leiA1 VAL 178 HB 0.13 0.01 0.10 -0.04 2.12 2.31 1leiA1 VAL 178 HG13 0.10 0.12 0.01 -0.04 0.97 1.16 1leiA1 VAL 178 HG23 0.24 -0.00 -0.03 -0.04 0.95 1.12 1leiA1 LEU 179 H 0.08 0.17 0.19 -0.55 8.37 8.26 1leiA1 LEU 179 HA -0.00 0.33 1.09 -0.75 4.35 5.01 1leiA1 LEU 179 HB2 -0.06 -0.04 0.05 -0.04 1.64 1.55 1leiA1 LEU 179 HB3 -0.09 0.11 0.09 -0.04 1.64 1.72 1leiA1 LEU 179 HG 0.00 -0.08 -0.15 -0.04 1.64 1.38 1leiA1 LEU 179 HD13 -0.85 0.01 -0.07 -0.04 0.93 -0.01 1leiA1 LEU 179 HD23 0.08 0.01 -0.20 -0.04 0.89 0.74 1leiA1 SER 180 H -0.02 0.33 0.24 -0.55 8.46 8.46 1leiA1 SER 180 HA 0.04 0.10 0.80 -0.75 4.49 4.67 1leiA1 SER 180 HB2 0.02 -0.09 0.24 -0.04 3.95 4.08 1leiA1 SER 180 HB3 0.16 -0.04 0.07 -0.04 3.93 4.07 1leiA1 HIS 181 H -0.06 0.04 0.19 -0.55 8.41 8.04 1leiA1 HIS 181 HA 0.03 0.08 0.50 -0.75 4.63 4.49 1leiA1 HIS 181 HB2 0.05 0.06 0.10 -0.04 3.26 3.44 1leiA1 HIS 181 HB3 0.06 0.08 0.15 -0.04 3.20 3.45 1leiA1 HIS 181 HD2 0.05 0.05 0.05 -0.04 6.97 7.07 1leiA1 HIS 181 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 1leiA1 PRO 182 HA -0.09 0.22 0.70 -0.51 4.44 4.76 1leiA1 PRO 182 HB2 -0.63 -0.02 -0.04 -0.04 2.28 1.55 1leiA1 PRO 182 HB3 -0.12 0.01 0.03 -0.04 2.02 1.90 1leiA1 PRO 182 HG2 0.14 0.01 0.08 -0.04 2.03 2.21 1leiA1 PRO 182 HG3 0.09 -0.00 0.05 -0.04 2.03 2.12 1leiA1 PRO 182 HD2 0.08 0.03 0.24 -0.04 3.68 3.99 1leiA1 PRO 182 HD3 0.05 0.16 0.16 -0.04 3.65 3.99 1leiA1 ILE 183 H -0.17 0.64 0.39 -0.55 8.25 8.56 1leiA1 ILE 183 HA 0.04 0.23 0.97 -0.75 4.18 4.66 1leiA1 ILE 183 HB 0.02 -0.11 0.09 -0.04 1.89 1.85 1leiA1 ILE 183 HG12 0.05 0.19 -0.16 -0.04 1.49 1.53 1leiA1 ILE 183 HG13 -0.01 0.05 -0.15 -0.04 1.21 1.05 1leiA1 ILE 183 HG23 0.16 0.00 -0.16 -0.04 0.93 0.90 1leiA1 ILE 183 HD13 -0.01 -0.04 -0.07 -0.04 0.88 0.72 1leiA1 PHE 184 H 0.25 0.89 0.37 -0.55 8.34 9.29 1leiA1 PHE 184 HA 0.01 0.25 1.20 -0.75 4.62 5.33 1leiA1 PHE 184 HB2 -0.04 0.08 0.10 -0.04 3.15 3.25 1leiA1 PHE 184 HB3 -0.07 -0.05 0.07 -0.04 3.06 2.96 1leiA1 PHE 184 HD2 0.01 0.06 -0.05 -0.04 7.28 7.26 1leiA1 PHE 184 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.27 1leiA1 PHE 184 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 1leiA1 ASP 185 H -0.32 0.65 0.31 -0.55 8.40 8.50 1leiA1 ASP 185 HA -1.14 0.04 0.56 -0.75 4.63 3.34 1leiA1 ASP 185 HB2 -1.52 0.11 0.21 -0.04 2.71 1.47 1leiA1 ASP 185 HB3 -0.36 -0.04 0.29 -0.04 2.70 2.55 1leiA1 ASN 186 H -0.16 0.56 0.26 -0.55 8.53 8.65 1leiA1 ASN 186 HA -0.05 0.15 0.28 -0.75 4.76 4.39 1leiA1 ASN 186 HB2 -0.02 0.10 -0.55 -0.04 2.88 2.37 1leiA1 ASN 186 HB3 -0.02 -0.03 -0.41 -0.04 2.79 2.29 1leiA1 ASN 186 HD21 -0.01 0.04 0.04 -0.04 7.03 7.06 1leiA1 ASN 186 HD22 -0.01 -0.02 -0.13 -0.04 7.74 7.55 1leiA1 ARG 187 H -0.11 -0.04 -0.26 -0.55 8.46 7.50 1leiA1 ARG 187 HA -0.00 0.09 0.37 -0.75 4.34 4.04 1leiA1 ARG 187 HB2 0.02 -0.00 0.11 -0.04 1.90 1.99 1leiA1 ARG 187 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.72 1leiA1 ARG 187 HG2 0.04 0.00 -0.04 -0.04 1.67 1.63 1leiA1 ARG 187 HG3 0.05 0.01 0.06 -0.04 1.67 1.75 1leiA1 ARG 187 HD2 0.17 -0.02 -0.04 -0.04 3.22 3.29 1leiA1 ARG 187 HD3 0.14 -0.03 -0.02 -0.04 3.22 3.27 1leiA1 ALA 188 H -0.08 0.32 -0.61 -0.55 8.40 7.48 1leiA1 ALA 188 HA -0.01 0.18 0.74 -0.75 4.34 4.50 1leiA1 ALA 188 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1leiA1 PRO 189 HA -0.03 0.21 0.26 -0.51 4.44 4.37 1leiA1 PRO 189 HB2 -0.01 -0.07 -0.04 -0.04 2.28 2.11 1leiA1 PRO 189 HB3 -0.02 0.03 -0.21 -0.04 2.02 1.78 1leiA1 PRO 189 HG2 -0.01 -0.00 0.01 -0.04 2.03 1.98 1leiA1 PRO 189 HG3 -0.01 0.10 -0.00 -0.04 2.03 2.08 1leiA1 PRO 189 HD2 -0.00 -0.00 0.17 -0.04 3.68 3.80 1leiA1 PRO 189 HD3 -0.01 0.43 0.36 -0.04 3.65 4.39 1leiA1 ASN 190 H -0.02 0.05 -0.26 -0.55 8.53 7.76 1leiA1 ASN 190 HA -0.04 0.09 0.43 -0.75 4.76 4.49 1leiA1 ASN 190 HB2 -0.03 0.03 0.02 -0.04 2.88 2.86 1leiA1 ASN 190 HB3 -0.02 -0.05 0.05 -0.04 2.79 2.73 1leiA1 ASN 190 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 1leiA1 ASN 190 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1leiA1 THR 191 H -0.04 0.27 -0.26 -0.55 8.28 7.70 1leiA1 THR 191 HA -0.22 0.18 0.83 -0.75 4.39 4.42 1leiA1 THR 191 HB 0.06 -0.02 0.07 -0.04 4.32 4.39 1leiA1 THR 191 HG23 0.07 -0.04 -0.11 -0.04 1.22 1.10 1leiA1 ALA 192 H -0.06 0.11 -0.28 -0.55 8.40 7.63 1leiA1 ALA 192 HA -0.04 -0.08 0.37 -0.75 4.34 3.84 1leiA1 ALA 192 HB3 -0.03 0.04 -0.10 -0.04 1.41 1.28 1leiA1 GLU 193 H -0.02 0.03 0.12 -0.55 8.60 8.19 1leiA1 GLU 193 HA -0.03 0.09 0.55 -0.75 4.29 4.14 1leiA1 GLU 193 HB2 0.00 -0.11 -0.10 -0.04 2.09 1.85 1leiA1 GLU 193 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.03 1leiA1 GLU 193 HG2 -0.00 0.13 -0.33 -0.04 2.34 2.09 1leiA1 GLU 193 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.29 1leiA1 LEU 194 H -0.03 0.13 0.05 -0.55 8.37 7.97 1leiA1 LEU 194 HA -0.02 0.11 0.36 -0.75 4.35 4.04 1leiA1 LEU 194 HB2 -0.03 0.02 -0.17 -0.04 1.64 1.42 1leiA1 LEU 194 HB3 -0.02 -0.09 -0.14 -0.04 1.64 1.35 1leiA1 LEU 194 HG -0.05 0.12 -0.15 -0.04 1.64 1.52 1leiA1 LEU 194 HD13 -0.05 -0.03 -0.49 -0.04 0.93 0.33 1leiA1 LEU 194 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.65 1leiA1 LYS 195 H -0.01 0.17 0.06 -0.55 8.42 8.09 1leiA1 LYS 195 HA -0.00 0.05 0.65 -0.75 4.32 4.27 1leiA1 LYS 195 HB2 -0.00 0.14 -0.47 -0.04 1.87 1.50 1leiA1 LYS 195 HB3 -0.00 -0.10 0.03 -0.04 1.79 1.68 1leiA1 LYS 195 HG2 0.01 0.01 -0.33 -0.04 1.46 1.10 1leiA1 LYS 195 HG3 0.01 0.03 0.01 -0.04 1.46 1.46 1leiA1 LYS 195 HD2 0.00 0.02 -0.07 -0.04 1.69 1.61 1leiA1 LYS 195 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 1leiA1 LYS 195 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1leiA1 LYS 195 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1leiA1 ILE 196 H 0.00 0.19 0.10 -0.55 8.25 7.99 1leiA1 ILE 196 HA 0.01 0.08 0.60 -0.75 4.18 4.13 1leiA1 ILE 196 HB 0.01 0.05 0.12 -0.04 1.89 2.03 1leiA1 ILE 196 HG12 0.01 0.00 -0.08 -0.04 1.49 1.38 1leiA1 ILE 196 HG13 -0.00 -0.12 -0.00 -0.04 1.21 1.04 1leiA1 ILE 196 HG23 0.04 0.01 -0.27 -0.04 0.93 0.66 1leiA1 ILE 196 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 1leiA1 CYS 197 H 0.02 0.75 0.52 -0.55 8.50 9.24 1leiA1 CYS 197 HA 0.02 0.14 0.76 -0.75 4.58 4.74 1leiA1 CYS 197 HB2 0.02 0.02 -0.07 -0.04 2.97 2.90 1leiA1 CYS 197 HB3 0.02 -0.05 -0.05 -0.04 2.97 2.85 1leiA1 ARG 198 H 0.04 0.42 0.33 -0.55 8.46 8.71 1leiA1 ARG 198 HA 0.04 0.18 0.78 -0.75 4.34 4.58 1leiA1 ARG 198 HB2 0.03 0.01 -0.30 -0.04 1.90 1.60 1leiA1 ARG 198 HB3 0.05 -0.07 -0.02 -0.04 1.80 1.71 1leiA1 ARG 198 HG2 0.03 0.01 -0.04 -0.04 1.67 1.63 1leiA1 ARG 198 HG3 0.02 0.06 0.11 -0.04 1.67 1.83 1leiA1 ARG 198 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 1leiA1 ARG 198 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.11 1leiA1 VAL 199 H 0.04 0.26 0.15 -0.55 8.24 8.14 1leiA1 VAL 199 HA 0.09 0.27 1.05 -0.75 4.13 4.79 1leiA1 VAL 199 HB 0.08 -0.03 -0.28 -0.04 2.12 1.84 1leiA1 VAL 199 HG13 0.09 -0.00 -0.26 -0.04 0.97 0.76 1leiA1 VAL 199 HG23 0.15 -0.02 0.01 -0.04 0.95 1.05 1leiA1 ASN 200 H 0.10 0.67 0.35 -0.55 8.53 9.10 1leiA1 ASN 200 HA 0.01 0.02 0.45 -0.75 4.76 4.49 1leiA1 ASN 200 HB2 0.10 -0.28 0.42 -0.04 2.88 3.07 1leiA1 ASN 200 HB3 0.02 0.11 0.14 -0.04 2.79 3.02 1leiA1 ASN 200 HD21 -0.38 0.03 -0.00 -0.04 7.03 6.64 1leiA1 ASN 200 HD22 0.07 -0.04 -0.00 -0.04 7.74 7.73 1leiA1 ARG 201 H 0.06 0.23 0.07 -0.55 8.46 8.26 1leiA1 ARG 201 HA -0.00 0.14 0.70 -0.75 4.34 4.42 1leiA1 ARG 201 HB2 -0.01 -0.04 0.11 -0.04 1.90 1.92 1leiA1 ARG 201 HB3 -0.01 0.07 -0.02 -0.04 1.80 1.80 1leiA1 ARG 201 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 1leiA1 ARG 201 HG3 0.07 -0.05 0.07 -0.04 1.67 1.71 1leiA1 ARG 201 HD2 0.05 0.02 -0.05 -0.04 3.22 3.20 1leiA1 ARG 201 HD3 0.06 0.28 0.04 -0.04 3.22 3.56 1leiA1 ASN 202 H -0.05 0.13 0.12 -0.55 8.53 8.19 1leiA1 ASN 202 HA 0.14 0.25 1.00 -0.75 4.76 5.40 1leiA1 ASN 202 HB2 -0.05 0.14 0.29 -0.04 2.88 3.21 1leiA1 ASN 202 HB3 0.03 0.03 -0.02 -0.04 2.79 2.80 1leiA1 ASN 202 HD21 -0.03 -0.02 -0.00 -0.04 7.03 6.94 1leiA1 ASN 202 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 1leiA1 SER 203 H -0.18 0.22 0.04 -0.55 8.46 8.00 1leiA1 SER 203 HA -1.24 0.29 0.76 -0.75 4.49 3.56 1leiA1 SER 203 HB2 -0.30 0.05 0.11 -0.04 3.95 3.77 1leiA1 SER 203 HB3 -0.31 0.01 -0.13 -0.04 3.93 3.46 1leiA1 GLY 204 H -0.31 0.52 0.33 -0.55 8.43 8.43 1leiA1 GLY 204 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 1leiA1 GLY 204 HA3 0.11 0.08 0.38 -0.51 4.01 4.07 1leiA1 SER 205 H 0.06 0.14 0.11 -0.55 8.46 8.22 1leiA1 SER 205 HA 0.08 0.18 0.39 -0.75 4.49 4.38 1leiA1 SER 205 HB2 0.04 0.08 0.04 -0.04 3.95 4.07 1leiA1 SER 205 HB3 0.07 0.04 0.09 -0.04 3.93 4.09 1leiA1 CYS 206 H 0.12 0.44 0.21 -0.55 8.50 8.73 1leiA1 CYS 206 HA 0.34 0.05 0.46 -0.75 4.58 4.68 1leiA1 CYS 206 HB2 0.05 0.16 0.15 -0.04 2.97 3.30 1leiA1 CYS 206 HB3 0.08 -0.02 0.07 -0.04 2.97 3.07 1leiA1 LEU 207 H 0.12 -0.05 -0.90 -0.55 8.37 6.99 1leiA1 LEU 207 HA 0.05 0.20 0.80 -0.75 4.35 4.65 1leiA1 LEU 207 HB2 0.05 -0.03 0.01 -0.04 1.64 1.63 1leiA1 LEU 207 HB3 0.04 0.04 0.03 -0.04 1.64 1.72 1leiA1 LEU 207 HG 0.02 0.00 0.05 -0.04 1.64 1.68 1leiA1 LEU 207 HD13 0.03 0.03 -0.16 -0.04 0.93 0.79 1leiA1 LEU 207 HD23 0.02 0.03 0.02 -0.04 0.89 0.92 1leiA1 GLY 208 H 0.19 0.37 -0.15 -0.55 8.43 8.29 1leiA1 GLY 208 HA2 0.15 -0.01 0.13 -0.51 4.01 3.77 1leiA1 GLY 208 HA3 0.11 0.15 -0.00 -0.51 4.01 3.76 1leiA1 GLY 209 H 0.05 0.57 0.15 -0.55 8.43 8.66 1leiA1 GLY 209 HA2 0.04 0.00 0.30 -0.51 4.01 3.84 1leiA1 GLY 209 HA3 0.04 0.18 0.64 -0.51 4.01 4.36 1leiA1 ASP 210 H 0.04 0.06 -0.18 -0.55 8.40 7.77 1leiA1 ASP 210 HA 0.01 0.09 0.65 -0.75 4.63 4.63 1leiA1 ASP 210 HB2 0.04 -0.04 0.09 -0.04 2.71 2.76 1leiA1 ASP 210 HB3 0.03 0.13 0.04 -0.04 2.70 2.85 1leiA1 GLU 211 H -0.00 0.11 0.23 -0.55 8.60 8.39 1leiA1 GLU 211 HA -0.08 0.28 0.64 -0.75 4.29 4.37 1leiA1 GLU 211 HB2 0.03 0.00 0.12 -0.04 2.09 2.20 1leiA1 GLU 211 HB3 0.04 -0.06 0.07 -0.04 1.99 2.00 1leiA1 GLU 211 HG2 0.09 -0.00 -0.09 -0.04 2.34 2.30 1leiA1 GLU 211 HG3 0.02 0.03 -0.05 -0.04 2.34 2.30 1leiA1 ILE 212 H -0.36 0.66 0.41 -0.55 8.25 8.41 1leiA1 ILE 212 HA -0.06 0.11 0.92 -0.75 4.18 4.40 1leiA1 ILE 212 HB -1.52 -0.02 -0.01 -0.04 1.89 0.30 1leiA1 ILE 212 HG12 -0.03 0.00 -0.03 -0.04 1.49 1.38 1leiA1 ILE 212 HG13 -0.22 0.08 -0.65 -0.04 1.21 0.38 1leiA1 ILE 212 HG23 -0.02 -0.04 -0.22 -0.04 0.93 0.62 1leiA1 ILE 212 HD13 0.10 -0.01 -0.15 -0.04 0.88 0.77 1leiA1 PHE 213 H 0.18 0.11 0.21 -0.55 8.34 8.29 1leiA1 PHE 213 HA -0.04 0.23 0.99 -0.75 4.62 5.05 1leiA1 PHE 213 HB2 -0.03 -0.05 0.20 -0.04 3.15 3.22 1leiA1 PHE 213 HB3 -0.01 0.04 -0.04 -0.04 3.06 3.01 1leiA1 PHE 213 HD2 -0.04 -0.04 -0.18 -0.04 7.28 6.98 1leiA1 PHE 213 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.25 1leiA1 PHE 213 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.21 1leiA1 LEU 214 H 0.04 0.67 0.28 -0.55 8.37 8.81 1leiA1 LEU 214 HA 0.12 0.25 1.17 -0.75 4.35 5.13 1leiA1 LEU 214 HB2 0.31 -0.03 -0.10 -0.04 1.64 1.78 1leiA1 LEU 214 HB3 0.12 -0.03 0.14 -0.04 1.64 1.83 1leiA1 LEU 214 HG 0.06 -0.01 -0.27 -0.04 1.64 1.38 1leiA1 LEU 214 HD13 0.11 0.08 0.03 -0.04 0.93 1.10 1leiA1 LEU 214 HD23 0.09 -0.02 -0.16 -0.04 0.89 0.76 1leiA1 LEU 215 H 0.07 0.80 0.39 -0.55 8.37 9.09 1leiA1 LEU 215 HA 0.05 0.26 1.04 -0.75 4.35 4.95 1leiA1 LEU 215 HB2 0.05 -0.15 0.22 -0.04 1.64 1.72 1leiA1 LEU 215 HB3 0.04 0.09 0.10 -0.04 1.64 1.84 1leiA1 LEU 215 HG 0.09 -0.03 -0.15 -0.04 1.64 1.51 1leiA1 LEU 215 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.88 1leiA1 LEU 215 HD23 0.10 0.02 -0.08 -0.04 0.89 0.89 1leiA1 CYS 216 H 0.01 0.82 0.30 -0.55 8.50 9.08 1leiA1 CYS 216 HA 0.01 0.03 1.01 -0.75 4.58 4.88 1leiA1 CYS 216 HB2 -0.01 0.01 0.06 -0.04 2.97 2.99 1leiA1 CYS 216 HB3 0.00 -0.13 -0.26 -0.04 2.97 2.54 1leiA1 ASP 217 H -0.00 0.29 0.25 -0.55 8.40 8.38 1leiA1 ASP 217 HA -0.00 0.02 0.48 -0.75 4.63 4.38 1leiA1 ASP 217 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.78 1leiA1 ASP 217 HB3 -0.01 0.04 0.10 -0.04 2.70 2.80 1leiA1 LYS 218 H -0.01 0.03 0.13 -0.55 8.42 8.02 1leiA1 LYS 218 HA -0.02 0.15 0.32 -0.75 4.32 4.02 1leiA1 LYS 218 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.94 1leiA1 LYS 218 HB3 -0.02 -0.04 -0.08 -0.04 1.79 1.61 1leiA1 LYS 218 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 1leiA1 LYS 218 HG3 -0.02 0.05 0.04 -0.04 1.46 1.49 1leiA1 LYS 218 HD2 -0.01 0.01 0.06 -0.04 1.69 1.71 1leiA1 LYS 218 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1leiA1 LYS 218 HE2 -0.01 0.08 0.02 -0.04 2.99 3.03 1leiA1 LYS 218 HE3 -0.01 -0.11 0.16 -0.04 2.99 2.99 1leiA1 VAL 219 H -0.02 0.47 0.36 -0.55 8.24 8.49 1leiA1 VAL 219 HA -0.02 0.19 0.69 -0.75 4.13 4.24 1leiA1 VAL 219 HB -0.01 -0.04 -0.06 -0.04 2.12 1.97 1leiA1 VAL 219 HG13 -0.02 0.10 -0.26 -0.04 0.97 0.75 1leiA1 VAL 219 HG23 -0.02 0.03 -0.30 -0.04 0.95 0.62 1leiA1 GLN 220 H -0.01 0.28 -0.01 -0.55 8.47 8.19 1leiA1 GLN 220 HA -0.01 0.14 0.89 -0.75 4.36 4.63 1leiA1 GLN 220 HB2 -0.01 0.08 0.10 -0.04 2.15 2.28 1leiA1 GLN 220 HB3 -0.00 -0.08 -0.02 -0.04 2.02 1.88 1leiA1 GLN 220 HG2 -0.01 0.03 -0.05 -0.04 2.40 2.33 1leiA1 GLN 220 HG3 -0.01 0.00 -0.20 -0.04 2.39 2.14 1leiA1 GLN 220 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 1leiA1 GLN 220 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.64 1leiA1 LYS 221 H 0.01 0.23 0.11 -0.55 8.42 8.21 1leiA1 LYS 221 HA 0.06 0.09 0.23 -0.75 4.32 3.95 1leiA1 LYS 221 HB2 0.06 0.00 0.11 -0.04 1.87 1.99 1leiA1 LYS 221 HB3 0.03 0.07 0.16 -0.04 1.79 2.00 1leiA1 LYS 221 HG2 0.01 -0.00 0.11 -0.04 1.46 1.53 1leiA1 LYS 221 HG3 0.02 -0.08 -0.01 -0.04 1.46 1.35 1leiA1 LYS 221 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.58 1leiA1 LYS 221 HD3 0.03 0.15 0.03 -0.04 1.68 1.85 1leiA1 LYS 221 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 1leiA1 LYS 221 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1leiA1 GLU 222 H 0.01 0.03 -0.42 -0.55 8.60 7.68 1leiA1 GLU 222 HA 0.01 0.13 0.67 -0.75 4.29 4.34 1leiA1 GLU 222 HB2 -0.00 0.03 0.17 -0.04 2.09 2.25 1leiA1 GLU 222 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 1leiA1 GLU 222 HG2 -0.00 0.07 -0.21 -0.04 2.34 2.15 1leiA1 GLU 222 HG3 -0.00 0.02 -0.03 -0.04 2.34 2.28 1leiA1 ASP 223 H 0.01 0.78 -0.31 -0.55 8.40 8.34 1leiA1 ASP 223 HA -0.02 0.11 0.67 -0.75 4.63 4.64 1leiA1 ASP 223 HB2 -0.01 -0.02 -0.23 -0.04 2.71 2.41 1leiA1 ASP 223 HB3 -0.02 -0.02 0.15 -0.04 2.70 2.78 1leiA1 ILE 224 H 0.03 0.27 0.02 -0.55 8.25 8.02 1leiA1 ILE 224 HA 0.01 0.26 0.85 -0.75 4.18 4.55 1leiA1 ILE 224 HB 0.03 0.00 -0.42 -0.04 1.89 1.46 1leiA1 ILE 224 HG12 0.01 -0.03 -0.18 -0.04 1.49 1.24 1leiA1 ILE 224 HG13 0.07 0.01 -0.14 -0.04 1.21 1.10 1leiA1 ILE 224 HG23 0.20 0.01 -0.23 -0.04 0.93 0.86 1leiA1 ILE 224 HD13 -0.01 0.05 0.02 -0.04 0.88 0.90 1leiA1 GLU 225 H 0.04 0.35 0.31 -0.55 8.60 8.75 1leiA1 GLU 225 HA 0.19 0.13 0.61 -0.75 4.29 4.46 1leiA1 GLU 225 HB2 -0.02 0.01 -0.09 -0.04 2.09 1.95 1leiA1 GLU 225 HB3 0.00 0.01 -0.03 -0.04 1.99 1.93 1leiA1 GLU 225 HG2 -0.10 0.05 0.04 -0.04 2.34 2.30 1leiA1 GLU 225 HG3 -0.04 -0.04 -0.62 -0.04 2.34 1.60 1leiA1 VAL 226 H 0.09 0.26 0.15 -0.55 8.24 8.18 1leiA1 VAL 226 HA -0.09 0.22 0.84 -0.75 4.13 4.35 1leiA1 VAL 226 HB -0.31 -0.12 0.14 -0.04 2.12 1.78 1leiA1 VAL 226 HG13 -0.42 0.01 -0.19 -0.04 0.97 0.34 1leiA1 VAL 226 HG23 -0.56 0.01 -0.23 -0.04 0.95 0.13 1leiA1 TYR 227 H 0.03 0.99 0.25 -0.55 8.29 9.01 1leiA1 TYR 227 HA -0.03 0.21 1.04 -0.75 4.56 5.02 1leiA1 TYR 227 HB2 -0.07 -0.06 -0.14 -0.04 3.06 2.75 1leiA1 TYR 227 HB3 -0.09 0.03 0.03 -0.04 2.98 2.91 1leiA1 TYR 227 HD2 -0.08 0.01 -0.08 -0.04 7.15 6.95 1leiA1 TYR 227 HE2 -0.08 -0.04 -0.09 -0.04 6.85 6.60 1leiA1 PHE 228 H 0.04 0.47 0.26 -0.55 8.34 8.56 1leiA1 PHE 228 HA -0.11 0.30 0.92 -0.75 4.62 4.98 1leiA1 PHE 228 HB2 -0.28 -0.04 -0.05 -0.04 3.15 2.74 1leiA1 PHE 228 HB3 0.06 0.01 -0.13 -0.04 3.06 2.96 1leiA1 PHE 228 HD2 0.13 0.01 -0.22 -0.04 7.28 7.16 1leiA1 PHE 228 HE2 -0.68 -0.04 -0.20 -0.04 7.38 6.42 1leiA1 PHE 228 HZ 0.02 -0.01 -0.18 -0.04 7.32 7.11 1leiA1 THR 229 H -0.06 0.76 0.39 -0.55 8.28 8.82 1leiA1 THR 229 HA -0.34 0.33 1.21 -0.75 4.39 4.84 1leiA1 THR 229 HB -0.49 0.01 -0.26 -0.04 4.32 3.54 1leiA1 THR 229 HG23 -0.00 -0.03 -0.16 -0.04 1.22 0.99 1leiA1 GLY 230 H 0.13 0.72 0.40 -0.55 8.43 9.14 1leiA1 GLY 230 HA2 0.21 0.07 0.61 -0.51 4.01 4.39 1leiA1 GLY 230 HA3 0.45 0.05 0.35 -0.51 4.01 4.35 1leiA1 PRO 231 HA 0.10 -0.01 0.48 -0.51 4.44 4.50 1leiA1 PRO 231 HB2 0.09 0.03 0.11 -0.04 2.28 2.47 1leiA1 PRO 231 HB3 0.07 0.03 0.11 -0.04 2.02 2.18 1leiA1 PRO 231 HG2 0.08 0.05 0.11 -0.04 2.03 2.24 1leiA1 PRO 231 HG3 0.08 0.04 0.11 -0.04 2.03 2.22 1leiA1 PRO 231 HD2 0.16 0.13 0.21 -0.04 3.68 4.14 1leiA1 PRO 231 HD3 0.14 0.15 0.27 -0.04 3.65 4.17 1leiA1 GLY 232 H 0.08 0.12 0.22 -0.55 8.43 8.31 1leiA1 GLY 232 HA2 0.07 -0.01 0.36 -0.51 4.01 3.92 1leiA1 GLY 232 HA3 0.08 0.06 0.43 -0.51 4.01 4.08 1leiA1 TRP 233 H 0.21 0.57 -0.33 -0.55 7.97 7.88 1leiA1 TRP 233 HA -0.04 0.10 0.74 -0.75 4.62 4.67 1leiA1 TRP 233 HB2 -0.11 0.05 -0.23 -0.04 3.23 2.89 1leiA1 TRP 233 HB3 0.06 -0.05 -0.14 -0.04 3.23 3.07 1leiA1 TRP 233 HD1 -0.17 0.05 0.01 -0.04 7.22 7.07 1leiA1 TRP 233 HE1 -0.12 0.23 -0.14 -0.04 10.20 10.13 1leiA1 TRP 233 HE3 0.21 -0.04 -0.32 -0.04 7.59 7.39 1leiA1 TRP 233 HZ2 -0.04 0.15 -0.48 -0.04 7.44 7.03 1leiA1 TRP 233 HZ3 0.36 0.01 -0.31 -0.04 7.13 7.15 1leiA1 TRP 233 HH2 0.28 0.01 -0.27 -0.04 7.19 7.16 1leiA1 GLU 234 H -0.43 0.26 0.12 -0.55 8.60 8.00 1leiA1 GLU 234 HA -0.72 0.33 1.00 -0.75 4.29 4.15 1leiA1 GLU 234 HB2 -0.13 -0.05 0.07 -0.04 2.09 1.94 1leiA1 GLU 234 HB3 -0.05 0.04 0.02 -0.04 1.99 1.96 1leiA1 GLU 234 HG2 -0.12 0.07 -0.00 -0.04 2.34 2.24 1leiA1 GLU 234 HG3 -0.07 -0.11 -0.45 -0.04 2.34 1.67 1leiA1 ALA 235 H -0.73 0.60 0.32 -0.55 8.40 8.03 1leiA1 ALA 235 HA -0.22 0.10 0.60 -0.75 4.34 4.07 1leiA1 ALA 235 HB3 -0.34 0.01 -0.06 -0.04 1.41 0.98 1leiA1 ARG 236 H -0.05 0.21 0.20 -0.55 8.46 8.27 1leiA1 ARG 236 HA 0.11 0.25 1.22 -0.75 4.34 5.16 1leiA1 ARG 236 HB2 -0.02 -0.04 0.04 -0.04 1.90 1.84 1leiA1 ARG 236 HB3 0.00 0.07 0.12 -0.04 1.80 1.95 1leiA1 ARG 236 HG2 0.12 0.12 -0.22 -0.04 1.67 1.65 1leiA1 ARG 236 HG3 0.01 -0.06 -0.21 -0.04 1.67 1.38 1leiA1 ARG 236 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.11 1leiA1 ARG 236 HD3 -0.02 -0.01 -0.10 -0.04 3.22 3.05 1leiA1 GLY 237 H 0.10 0.43 0.31 -0.55 8.43 8.72 1leiA1 GLY 237 HA2 0.13 0.17 0.63 -0.51 4.01 4.43 1leiA1 GLY 237 HA3 -0.01 -0.05 0.30 -0.51 4.01 3.73 1leiA1 SER 238 H 0.24 0.55 0.30 -0.55 8.46 9.00 1leiA1 SER 238 HA -0.00 0.17 0.83 -0.75 4.49 4.73 1leiA1 SER 238 HB2 0.12 -0.09 0.09 -0.04 3.95 4.03 1leiA1 SER 238 HB3 0.04 -0.02 0.05 -0.04 3.93 3.97 1leiA1 PHE 239 H -0.17 0.34 0.25 -0.55 8.34 8.21 1leiA1 PHE 239 HA 0.05 0.02 0.39 -0.75 4.62 4.33 1leiA1 PHE 239 HB2 0.06 0.03 0.21 -0.04 3.15 3.40 1leiA1 PHE 239 HB3 0.15 0.16 0.16 -0.04 3.06 3.50 1leiA1 PHE 239 HD2 0.02 0.02 -0.55 -0.04 7.28 6.74 1leiA1 PHE 239 HE2 -0.09 -0.06 -0.20 -0.04 7.38 6.99 1leiA1 PHE 239 HZ -0.06 0.03 -0.38 -0.04 7.32 6.87 1leiA1 SER 240 H 0.24 0.17 0.22 -0.55 8.46 8.54 1leiA1 SER 240 HA -0.02 0.28 0.98 -0.75 4.49 4.98 1leiA1 SER 240 HB2 0.03 -0.04 0.15 -0.04 3.95 4.06 1leiA1 SER 240 HB3 0.03 0.10 0.02 -0.04 3.93 4.03 1leiA1 GLN 241 H 0.05 0.21 0.18 -0.55 8.47 8.36 1leiA1 GLN 241 HA 0.15 0.15 0.38 -0.75 4.36 4.28 1leiA1 GLN 241 HB2 0.04 -0.03 0.13 -0.04 2.15 2.24 1leiA1 GLN 241 HB3 0.04 -0.00 0.01 -0.04 2.02 2.03 1leiA1 GLN 241 HG2 0.06 0.28 -0.11 -0.04 2.40 2.59 1leiA1 GLN 241 HG3 0.02 -0.01 0.11 -0.04 2.39 2.47 1leiA1 GLN 241 HE21 -0.00 0.00 0.04 -0.04 6.97 6.97 1leiA1 GLN 241 HE22 -0.01 0.03 0.06 -0.04 7.69 7.74 1leiA1 ALA 242 H 0.06 0.03 -0.30 -0.55 8.40 7.64 1leiA1 ALA 242 HA 0.04 0.08 0.36 -0.75 4.34 4.07 1leiA1 ALA 242 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 1leiA1 ASP 243 H 0.11 0.57 -0.33 -0.55 8.40 8.20 1leiA1 ASP 243 HA 0.00 0.07 0.52 -0.75 4.63 4.47 1leiA1 ASP 243 HB2 0.18 0.11 0.18 -0.04 2.71 3.13 1leiA1 ASP 243 HB3 -0.02 0.13 0.31 -0.04 2.70 3.08 1leiA1 VAL 244 H 0.05 0.52 -0.27 -0.55 8.24 7.99 1leiA1 VAL 244 HA -0.07 0.19 0.78 -0.75 4.13 4.27 1leiA1 VAL 244 HB 0.02 -0.05 0.22 -0.04 2.12 2.28 1leiA1 VAL 244 HG13 -0.03 -0.05 -0.19 -0.04 0.97 0.66 1leiA1 VAL 244 HG23 0.08 0.01 0.01 -0.04 0.95 1.01 1leiA1 HIS 245 H 0.04 0.62 0.31 -0.55 8.41 8.83 1leiA1 HIS 245 HA -0.02 0.08 0.67 -0.75 4.63 4.60 1leiA1 HIS 245 HB2 -0.06 0.05 0.05 -0.04 3.26 3.27 1leiA1 HIS 245 HB3 -0.05 -0.02 0.16 -0.04 3.20 3.26 1leiA1 HIS 245 HD2 -0.01 0.01 0.03 -0.04 6.97 6.96 1leiA1 HIS 245 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.67 1leiA1 ARG 246 H -0.16 0.22 0.24 -0.55 8.46 8.21 1leiA1 ARG 246 HA -0.14 0.03 0.38 -0.75 4.34 3.86 1leiA1 ARG 246 HB2 -0.51 0.07 -0.05 -0.04 1.90 1.38 1leiA1 ARG 246 HB3 -0.20 0.02 0.22 -0.04 1.80 1.81 1leiA1 ARG 246 HG2 -0.83 -0.02 -0.02 -0.04 1.67 0.76 1leiA1 ARG 246 HG3 -0.25 0.02 0.03 -0.04 1.67 1.43 1leiA1 ARG 246 HD2 -0.12 0.00 0.15 -0.04 3.22 3.22 1leiA1 ARG 246 HD3 -0.06 0.01 0.06 -0.04 3.22 3.19 1leiA1 GLN 247 H -0.06 0.13 -0.35 -0.55 8.47 7.64 1leiA1 GLN 247 HA -0.03 -0.00 0.27 -0.75 4.36 3.84 1leiA1 GLN 247 HB2 -0.05 0.20 -0.01 -0.04 2.15 2.26 1leiA1 GLN 247 HB3 -0.03 -0.15 0.27 -0.04 2.02 2.07 1leiA1 GLN 247 HG2 -0.02 -0.05 0.15 -0.04 2.40 2.44 1leiA1 GLN 247 HG3 -0.04 -0.10 -0.18 -0.04 2.39 2.03 1leiA1 GLN 247 HE21 -0.01 -0.04 -0.08 -0.04 6.97 6.80 1leiA1 GLN 247 HE22 -0.01 -0.09 0.05 -0.04 7.69 7.60 1leiA1 VAL 248 H -0.08 0.41 -0.57 -0.55 8.24 7.46 1leiA1 VAL 248 HA -0.02 0.36 1.03 -0.75 4.13 4.74 1leiA1 VAL 248 HB -0.00 0.08 0.23 -0.04 2.12 2.39 1leiA1 VAL 248 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.80 1leiA1 VAL 248 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.84 1leiA1 ALA 249 H -0.02 0.23 -0.00 -0.55 8.40 8.07 1leiA1 ALA 249 HA 0.01 0.34 0.91 -0.75 4.34 4.85 1leiA1 ALA 249 HB3 0.08 -0.02 0.00 -0.04 1.41 1.43 1leiA1 ILE 250 H -0.05 0.71 0.32 -0.55 8.25 8.68 1leiA1 ILE 250 HA -0.19 0.24 1.05 -0.75 4.18 4.52 1leiA1 ILE 250 HB -0.13 -0.04 -0.02 -0.04 1.89 1.66 1leiA1 ILE 250 HG12 -0.16 0.03 -0.40 -0.04 1.49 0.92 1leiA1 ILE 250 HG13 -0.10 -0.00 -0.37 -0.04 1.21 0.70 1leiA1 ILE 250 HG23 -0.85 0.00 -0.31 -0.04 0.93 -0.27 1leiA1 ILE 250 HD13 -0.18 0.01 -0.26 -0.04 0.88 0.40 1leiA1 VAL 251 H -0.23 0.46 0.19 -0.55 8.24 8.11 1leiA1 VAL 251 HA -0.32 0.30 1.04 -0.75 4.13 4.40 1leiA1 VAL 251 HB -0.24 -0.00 0.26 -0.04 2.12 2.09 1leiA1 VAL 251 HG13 -0.25 -0.01 -0.06 -0.04 0.97 0.61 1leiA1 VAL 251 HG23 -1.06 -0.01 -0.03 -0.04 0.95 -0.18 1leiA1 PHE 252 H -0.20 0.50 0.33 -0.55 8.34 8.41 1leiA1 PHE 252 HA 0.09 0.22 0.93 -0.75 4.62 5.11 1leiA1 PHE 252 HB2 0.29 0.10 -0.09 -0.04 3.15 3.40 1leiA1 PHE 252 HB3 -0.14 -0.06 -0.37 -0.04 3.06 2.45 1leiA1 PHE 252 HD2 -0.00 0.12 -0.32 -0.04 7.28 7.04 1leiA1 PHE 252 HE2 0.14 -0.01 -0.21 -0.04 7.38 7.26 1leiA1 PHE 252 HZ 0.22 0.01 -0.18 -0.04 7.32 7.33 1leiA1 ARG 253 H 0.37 0.56 0.32 -0.55 8.46 9.16 1leiA1 ARG 253 HA -0.01 0.23 0.70 -0.75 4.34 4.50 1leiA1 ARG 253 HB2 0.12 -0.04 0.09 -0.04 1.90 2.03 1leiA1 ARG 253 HB3 0.07 0.00 -0.10 -0.04 1.80 1.73 1leiA1 ARG 253 HG2 0.08 -0.05 -0.21 -0.04 1.67 1.45 1leiA1 ARG 253 HG3 0.07 -0.01 -0.06 -0.04 1.67 1.62 1leiA1 ARG 253 HD2 0.04 0.11 -0.09 -0.04 3.22 3.23 1leiA1 ARG 253 HD3 0.02 -0.01 -0.34 -0.04 3.22 2.85 1leiA1 THR 254 H -0.01 0.43 0.11 -0.55 8.28 8.26 1leiA1 THR 254 HA -0.02 0.10 0.45 -0.75 4.39 4.17 1leiA1 THR 254 HB -0.19 0.19 -0.07 -0.04 4.32 4.20 1leiA1 THR 254 HG23 -0.18 0.04 -0.09 -0.04 1.22 0.95 1leiA1 PRO 255 HA 0.05 0.11 0.47 -0.51 4.44 4.56 1leiA1 PRO 255 HB2 0.14 0.10 -0.10 -0.04 2.28 2.38 1leiA1 PRO 255 HB3 -0.02 0.28 0.03 -0.04 2.02 2.27 1leiA1 PRO 255 HG2 0.06 0.01 -0.21 -0.04 2.03 1.85 1leiA1 PRO 255 HG3 -0.34 -0.03 -0.26 -0.04 2.03 1.36 1leiA1 PRO 255 HD2 -1.10 0.03 0.07 -0.04 3.68 2.64 1leiA1 PRO 255 HD3 -0.38 0.12 -0.02 -0.04 3.65 3.33 1leiA1 PRO 256 HA 0.10 -0.01 0.10 -0.51 4.44 4.12 1leiA1 PRO 256 HB2 0.07 0.00 -0.00 -0.04 2.28 2.31 1leiA1 PRO 256 HB3 0.04 0.09 -0.02 -0.04 2.02 2.10 1leiA1 PRO 256 HG2 0.05 -0.02 0.04 -0.04 2.03 2.06 1leiA1 PRO 256 HG3 0.06 0.15 -0.03 -0.04 2.03 2.16 1leiA1 PRO 256 HD2 0.10 0.07 0.16 -0.04 3.68 3.97 1leiA1 PRO 256 HD3 0.07 0.08 0.19 -0.04 3.65 3.95 1leiA1 TYR 257 H -0.12 0.13 -0.01 -0.55 8.29 7.74 1leiA1 TYR 257 HA -1.21 0.04 0.33 -0.75 4.56 2.97 1leiA1 TYR 257 HB2 -1.90 -0.01 0.05 -0.04 3.06 1.15 1leiA1 TYR 257 HB3 -0.61 0.11 0.03 -0.04 2.98 2.46 1leiA1 TYR 257 HD2 -1.80 0.12 -0.03 -0.04 7.15 5.39 1leiA1 TYR 257 HE2 -0.53 0.03 -0.04 -0.04 6.85 6.26 1leiA1 ALA 258 H -2.51 0.07 0.04 -0.55 8.40 5.45 1leiA1 ALA 258 HA -0.30 0.11 0.32 -0.75 4.34 3.72 1leiA1 ALA 258 HB3 -0.62 -0.01 0.06 -0.04 1.41 0.79 1leiA1 ASP 259 H -0.88 0.04 -0.08 -0.55 8.40 6.93 1leiA1 ASP 259 HA -0.14 0.15 0.56 -0.75 4.63 4.46 1leiA1 ASP 259 HB2 -0.11 0.03 0.04 -0.04 2.71 2.64 1leiA1 ASP 259 HB3 0.05 -0.04 0.09 -0.04 2.70 2.76 1leiA1 PRO 260 HA -0.02 0.20 0.39 -0.51 4.44 4.50 1leiA1 PRO 260 HB2 -0.02 -0.04 -0.00 -0.04 2.28 2.18 1leiA1 PRO 260 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 1leiA1 PRO 260 HG2 -0.04 -0.04 0.08 -0.04 2.03 1.99 1leiA1 PRO 260 HG3 -0.06 0.21 0.04 -0.04 2.03 2.18 1leiA1 PRO 260 HD2 -0.05 0.00 0.17 -0.04 3.68 3.76 1leiA1 PRO 260 HD3 -0.10 0.41 0.52 -0.04 3.65 4.44 1leiA1 SER 261 H -0.01 0.06 -0.62 -0.55 8.46 7.34 1leiA1 SER 261 HA 0.01 0.14 0.75 -0.75 4.49 4.63 1leiA1 SER 261 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 1leiA1 SER 261 HB3 -0.00 0.07 -0.11 -0.04 3.93 3.85 1leiA1 LEU 262 H 0.02 0.15 -0.13 -0.55 8.37 7.87 1leiA1 LEU 262 HA 0.02 0.06 0.35 -0.75 4.35 4.03 1leiA1 LEU 262 HB2 0.03 0.03 -0.01 -0.04 1.64 1.65 1leiA1 LEU 262 HB3 0.01 -0.08 -0.26 -0.04 1.64 1.27 1leiA1 LEU 262 HG -0.00 0.25 0.05 -0.04 1.64 1.89 1leiA1 LEU 262 HD13 0.09 0.02 0.00 -0.04 0.93 0.99 1leiA1 LEU 262 HD23 -0.07 0.00 -0.15 -0.04 0.89 0.63 1leiA1 GLN 263 H 0.00 0.18 0.12 -0.55 8.47 8.23 1leiA1 GLN 263 HA 0.00 0.12 0.65 -0.75 4.36 4.38 1leiA1 GLN 263 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 1leiA1 GLN 263 HB3 -0.00 -0.02 0.20 -0.04 2.02 2.15 1leiA1 GLN 263 HG2 0.00 -0.05 -0.01 -0.04 2.40 2.30 1leiA1 GLN 263 HG3 0.00 0.24 -0.67 -0.04 2.39 1.92 1leiA1 GLN 263 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 1leiA1 GLN 263 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1leiA1 ALA 264 H -0.00 0.17 -0.01 -0.55 8.40 8.01 1leiA1 ALA 264 HA -0.01 0.07 0.37 -0.75 4.34 4.01 1leiA1 ALA 264 HB3 -0.01 0.07 0.07 -0.04 1.41 1.49 1leiA1 PRO 265 HA -0.04 0.31 0.58 -0.51 4.44 4.78 1leiA1 PRO 265 HB2 -0.04 -0.01 0.03 -0.04 2.28 2.23 1leiA1 PRO 265 HB3 -0.06 0.03 0.02 -0.04 2.02 1.97 1leiA1 PRO 265 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 1leiA1 PRO 265 HG3 -0.04 0.02 0.07 -0.04 2.03 2.03 1leiA1 PRO 265 HD2 -0.02 0.12 0.20 -0.04 3.68 3.93 1leiA1 PRO 265 HD3 -0.02 0.09 0.18 -0.04 3.65 3.87 1leiA1 VAL 266 H -0.06 0.51 0.34 -0.55 8.24 8.48 1leiA1 VAL 266 HA -0.04 0.13 0.89 -0.75 4.13 4.36 1leiA1 VAL 266 HB -0.08 0.03 0.04 -0.04 2.12 2.06 1leiA1 VAL 266 HG13 -0.43 -0.01 0.14 -0.04 0.97 0.63 1leiA1 VAL 266 HG23 -0.10 0.02 -0.08 -0.04 0.95 0.76 1leiA1 ARG 267 H -0.01 0.12 0.16 -0.55 8.46 8.18 1leiA1 ARG 267 HA 0.02 0.20 0.86 -0.75 4.34 4.67 1leiA1 ARG 267 HB2 0.02 -0.05 0.16 -0.04 1.90 1.99 1leiA1 ARG 267 HB3 0.04 0.05 0.02 -0.04 1.80 1.88 1leiA1 ARG 267 HG2 -0.01 0.07 -0.02 -0.04 1.67 1.67 1leiA1 ARG 267 HG3 -0.02 -0.06 -0.05 -0.04 1.67 1.49 1leiA1 ARG 267 HD2 0.01 0.01 -0.01 -0.04 3.22 3.20 1leiA1 ARG 267 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1leiA1 VAL 268 H 0.17 0.78 0.51 -0.55 8.24 9.15 1leiA1 VAL 268 HA 0.19 0.12 0.80 -0.75 4.13 4.49 1leiA1 VAL 268 HB 0.53 0.13 0.08 -0.04 2.12 2.82 1leiA1 VAL 268 HG13 0.09 -0.02 -0.28 -0.04 0.97 0.72 1leiA1 VAL 268 HG23 0.67 -0.00 -0.25 -0.04 0.95 1.32 1leiA1 SER 269 H 0.18 0.87 0.44 -0.55 8.46 9.40 1leiA1 SER 269 HA 0.06 0.29 1.12 -0.75 4.49 5.20 1leiA1 SER 269 HB2 0.03 0.04 0.16 -0.04 3.95 4.14 1leiA1 SER 269 HB3 -0.02 0.01 -0.03 -0.04 3.93 3.85 1leiA1 MET 270 H -0.06 0.62 0.36 -0.55 8.47 8.84 1leiA1 MET 270 HA -0.62 0.21 0.84 -0.75 4.52 4.19 1leiA1 MET 270 HB2 -0.54 -0.00 -0.21 -0.04 2.15 1.35 1leiA1 MET 270 HB3 -0.12 0.02 -0.02 -0.04 2.03 1.86 1leiA1 MET 270 HG2 -0.22 -0.03 -0.33 -0.04 2.63 2.01 1leiA1 MET 270 HG3 -0.96 -0.02 -0.17 -0.04 2.56 1.37 1leiA1 MET 270 HE3 0.11 -0.00 -0.14 -0.04 2.10 2.03 1leiA1 GLN 271 H -0.20 0.50 0.21 -0.55 8.47 8.43 1leiA1 GLN 271 HA -0.05 0.12 0.67 -0.75 4.36 4.34 1leiA1 GLN 271 HB2 -0.00 0.07 0.02 -0.04 2.15 2.19 1leiA1 GLN 271 HB3 -0.02 -0.01 -0.28 -0.04 2.02 1.68 1leiA1 GLN 271 HG2 0.04 0.10 -0.04 -0.04 2.40 2.45 1leiA1 GLN 271 HG3 0.10 -0.00 -0.21 -0.04 2.39 2.24 1leiA1 GLN 271 HE21 0.09 -0.02 -0.10 -0.04 6.97 6.90 1leiA1 GLN 271 HE22 0.07 0.02 -0.16 -0.04 7.69 7.58 1leiA1 LEU 272 H -0.02 0.12 0.13 -0.55 8.37 8.05 1leiA1 LEU 272 HA -0.03 0.27 0.72 -0.75 4.35 4.55 1leiA1 LEU 272 HB2 -0.02 -0.09 0.04 -0.04 1.64 1.52 1leiA1 LEU 272 HB3 -0.02 0.07 -0.05 -0.04 1.64 1.60 1leiA1 LEU 272 HG -0.03 -0.05 -0.09 -0.04 1.64 1.44 1leiA1 LEU 272 HD13 -0.02 0.00 -0.23 -0.04 0.93 0.65 1leiA1 LEU 272 HD23 -0.05 0.02 -0.13 -0.04 0.89 0.70 1leiA1 ARG 273 H -0.01 0.57 0.31 -0.55 8.46 8.77 1leiA1 ARG 273 HA -0.06 0.40 1.02 -0.75 4.34 4.94 1leiA1 ARG 273 HB2 -0.07 -0.01 -0.23 -0.04 1.90 1.55 1leiA1 ARG 273 HB3 -0.07 -0.12 -0.12 -0.04 1.80 1.44 1leiA1 ARG 273 HG2 -0.14 -0.03 -0.38 -0.04 1.67 1.08 1leiA1 ARG 273 HG3 -0.19 0.14 -0.13 -0.04 1.67 1.45 1leiA1 ARG 273 HD2 -0.63 -0.00 -0.16 -0.04 3.22 2.39 1leiA1 ARG 273 HD3 -0.24 -0.07 -0.20 -0.04 3.22 2.66 1leiA1 ARG 274 H -0.08 0.73 0.07 -0.55 8.46 8.62 1leiA1 ARG 274 HA -0.05 0.27 0.88 -0.75 4.34 4.69 1leiA1 ARG 274 HB2 -0.06 0.05 -0.05 -0.04 1.90 1.80 1leiA1 ARG 274 HB3 -0.08 -0.13 0.12 -0.04 1.80 1.66 1leiA1 ARG 274 HG2 -0.06 -0.31 -0.07 -0.04 1.67 1.19 1leiA1 ARG 274 HG3 -0.04 0.27 0.13 -0.04 1.67 1.98 1leiA1 ARG 274 HD2 -0.06 -0.05 0.09 -0.04 3.22 3.16 1leiA1 ARG 274 HD3 -0.06 0.05 0.02 -0.04 3.22 3.19 1leiA1 PRO 275 HA -0.08 0.10 0.39 -0.51 4.44 4.34 1leiA1 PRO 275 HB2 -0.05 0.01 0.01 -0.04 2.28 2.21 1leiA1 PRO 275 HB3 -0.07 0.05 0.01 -0.04 2.02 1.97 1leiA1 PRO 275 HG2 -0.06 0.06 -0.11 -0.04 2.03 1.89 1leiA1 PRO 275 HG3 -0.08 0.05 -0.16 -0.04 2.03 1.80 1leiA1 PRO 275 HD2 -0.04 0.05 -0.11 -0.04 3.68 3.54 1leiA1 PRO 275 HD3 -0.05 0.37 -0.11 -0.04 3.65 3.83 1leiA1 SER 276 H -0.05 0.13 -0.13 -0.55 8.46 7.87 1leiA1 SER 276 HA -0.04 0.06 0.34 -0.75 4.49 4.09 1leiA1 SER 276 HB2 -0.04 0.01 0.04 -0.04 3.95 3.92 1leiA1 SER 276 HB3 -0.04 -0.02 0.12 -0.04 3.93 3.95 1leiA1 ASP 277 H -0.08 0.09 -0.23 -0.55 8.40 7.63 1leiA1 ASP 277 HA -0.06 0.22 0.85 -0.75 4.63 4.89 1leiA1 ASP 277 HB2 -0.12 0.02 0.15 -0.04 2.71 2.73 1leiA1 ASP 277 HB3 -0.10 -0.02 -0.03 -0.04 2.70 2.51 1leiA1 ARG 278 H -0.08 0.21 -0.36 -0.55 8.46 7.68 1leiA1 ARG 278 HA -0.10 0.07 0.26 -0.75 4.34 3.82 1leiA1 ARG 278 HB2 -0.10 -0.05 0.13 -0.04 1.90 1.84 1leiA1 ARG 278 HB3 -0.09 0.01 0.02 -0.04 1.80 1.70 1leiA1 ARG 278 HG2 -0.07 0.01 -0.82 -0.04 1.67 0.75 1leiA1 ARG 278 HG3 -0.07 -0.01 -0.08 -0.04 1.67 1.48 1leiA1 ARG 278 HD2 -0.05 -0.02 -0.09 -0.04 3.22 3.02 1leiA1 ARG 278 HD3 -0.06 -0.04 -0.05 -0.04 3.22 3.03 1leiA1 GLU 279 H -0.09 -0.01 -0.39 -0.55 8.60 7.56 1leiA1 GLU 279 HA -0.08 0.12 0.51 -0.75 4.29 4.09 1leiA1 GLU 279 HB2 -0.10 -0.07 0.03 -0.04 2.09 1.91 1leiA1 GLU 279 HB3 -0.08 -0.03 -0.10 -0.04 1.99 1.74 1leiA1 GLU 279 HG2 -0.13 0.08 0.01 -0.04 2.34 2.26 1leiA1 GLU 279 HG3 -0.15 0.06 -0.02 -0.04 2.34 2.19 1leiA1 LEU 280 H -0.05 0.22 0.21 -0.55 8.37 8.20 1leiA1 LEU 280 HA -0.04 0.31 0.98 -0.75 4.35 4.85 1leiA1 LEU 280 HB2 -0.02 -0.05 0.02 -0.04 1.64 1.55 1leiA1 LEU 280 HB3 0.01 0.08 -0.01 -0.04 1.64 1.68 1leiA1 LEU 280 HG -0.08 0.09 -0.38 -0.04 1.64 1.23 1leiA1 LEU 280 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1leiA1 LEU 280 HD23 -0.10 -0.00 -0.08 -0.04 0.89 0.67 1leiA1 SER 281 H -0.01 0.39 0.21 -0.55 8.46 8.50 1leiA1 SER 281 HA -0.01 0.18 0.74 -0.75 4.49 4.65 1leiA1 SER 281 HB2 -0.01 0.05 -0.08 -0.04 3.95 3.88 1leiA1 SER 281 HB3 -0.02 -0.09 -0.08 -0.04 3.93 3.70 1leiA1 GLU 282 H 0.00 0.12 0.17 -0.55 8.60 8.35 1leiA1 GLU 282 HA 0.01 0.07 0.42 -0.75 4.29 4.04 1leiA1 GLU 282 HB2 0.01 -0.05 0.11 -0.04 2.09 2.12 1leiA1 GLU 282 HB3 0.01 0.07 0.08 -0.04 1.99 2.11 1leiA1 GLU 282 HG2 0.01 0.01 0.09 -0.04 2.34 2.41 1leiA1 GLU 282 HG3 0.01 -0.01 0.11 -0.04 2.34 2.41 1leiA1 PRO 283 HA -0.01 0.13 0.52 -0.51 4.44 4.57 1leiA1 PRO 283 HB2 0.02 0.01 -0.04 -0.04 2.28 2.23 1leiA1 PRO 283 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 1leiA1 PRO 283 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 1leiA1 PRO 283 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 1leiA1 PRO 283 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 1leiA1 PRO 283 HD3 0.02 0.16 0.20 -0.04 3.65 3.98 1leiA1 MET 284 H -0.02 0.68 0.43 -0.55 8.47 9.02 1leiA1 MET 284 HA 0.02 0.12 0.86 -0.75 4.52 4.76 1leiA1 MET 284 HB2 0.02 0.00 0.05 -0.04 2.15 2.18 1leiA1 MET 284 HB3 0.00 0.05 0.13 -0.04 2.03 2.17 1leiA1 MET 284 HG2 0.08 0.04 -0.17 -0.04 2.63 2.53 1leiA1 MET 284 HG3 0.04 -0.11 0.13 -0.04 2.56 2.58 1leiA1 MET 284 HE3 0.03 0.01 -0.06 -0.04 2.10 2.04 1leiA1 GLU 285 H 0.03 0.12 0.17 -0.55 8.60 8.38 1leiA1 GLU 285 HA 0.07 0.22 0.81 -0.75 4.29 4.64 1leiA1 GLU 285 HB2 0.03 -0.02 0.09 -0.04 2.09 2.15 1leiA1 GLU 285 HB3 0.02 -0.04 0.12 -0.04 1.99 2.05 1leiA1 GLU 285 HG2 0.02 0.06 -0.09 -0.04 2.34 2.30 1leiA1 GLU 285 HG3 0.04 0.02 0.04 -0.04 2.34 2.40 1leiA1 PHE 286 H 0.18 0.74 0.44 -0.55 8.34 9.15 1leiA1 PHE 286 HA 0.01 0.29 0.93 -0.75 4.62 5.10 1leiA1 PHE 286 HB2 0.05 -0.01 -0.21 -0.04 3.15 2.94 1leiA1 PHE 286 HB3 0.14 -0.02 -0.17 -0.04 3.06 2.97 1leiA1 PHE 286 HD2 -0.02 -0.01 -0.34 -0.04 7.28 6.86 1leiA1 PHE 286 HE2 -0.92 0.01 -0.36 -0.04 7.38 6.06 1leiA1 PHE 286 HZ -0.30 -0.06 -0.43 -0.04 7.32 6.49 1leiA1 GLN 287 H -1.09 0.60 0.31 -0.55 8.47 7.74 1leiA1 GLN 287 HA -0.11 0.26 1.15 -0.75 4.36 4.90 1leiA1 GLN 287 HB2 -0.30 0.03 0.12 -0.04 2.15 1.95 1leiA1 GLN 287 HB3 -0.19 -0.02 -0.10 -0.04 2.02 1.67 1leiA1 GLN 287 HG2 -0.07 0.01 -0.14 -0.04 2.40 2.15 1leiA1 GLN 287 HG3 -0.10 -0.00 -0.28 -0.04 2.39 1.96 1leiA1 GLN 287 HE21 -0.06 -0.01 -0.06 -0.04 6.97 6.79 1leiA1 GLN 287 HE22 -0.10 -0.00 -0.10 -0.04 7.69 7.45 1leiA1 TYR 288 H 0.03 0.63 0.30 -0.55 8.29 8.69 1leiA1 TYR 288 HA 0.03 0.24 0.81 -0.75 4.56 4.88 1leiA1 TYR 288 HB2 -0.42 0.06 0.18 -0.04 3.06 2.84 1leiA1 TYR 288 HB3 -0.21 -0.03 0.00 -0.04 2.98 2.70 1leiA1 TYR 288 HD2 -0.01 0.02 -0.24 -0.04 7.15 6.87 1leiA1 TYR 288 HE2 0.23 0.04 -0.15 -0.04 6.85 6.92 1leiA1 LEU 289 H 0.04 0.70 0.30 -0.55 8.37 8.86 1leiA1 LEU 289 HA -0.02 0.16 0.79 -0.75 4.35 4.53 1leiA1 LEU 289 HB2 -0.02 -0.04 -0.18 -0.04 1.64 1.35 1leiA1 LEU 289 HB3 -0.03 0.05 0.02 -0.04 1.64 1.64 1leiA1 LEU 289 HG -0.13 0.01 -0.27 -0.04 1.64 1.21 1leiA1 LEU 289 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.68 1leiA1 LEU 289 HD23 -0.08 0.03 -0.16 -0.04 0.89 0.64 1leiA1 PRO 290 HA 0.02 0.02 0.50 -0.51 4.44 4.46 1leiA1 PRO 290 HB2 0.00 -0.00 -0.04 -0.04 2.28 2.20 1leiA1 PRO 290 HB3 0.00 0.27 -0.05 -0.04 2.02 2.21 1leiA1 PRO 290 HG2 -0.01 0.08 -0.21 -0.04 2.03 1.85 1leiA1 PRO 290 HG3 -0.00 -0.13 -0.44 -0.04 2.03 1.42 1leiA1 PRO 290 HD2 -0.01 0.13 0.07 -0.04 3.68 3.83 1leiA1 PRO 290 HD3 -0.01 0.13 -0.04 -0.04 3.65 3.69 1leiA1 ASP 291 H 0.02 0.18 0.07 -0.55 8.40 8.13 1leiA1 ASP 291 HA 0.02 0.07 0.19 -0.75 4.63 4.16 1leiA1 ASP 291 HB2 0.01 0.03 0.06 -0.04 2.71 2.77 1leiA1 ASP 291 HB3 0.01 0.06 0.04 -0.04 2.70 2.76