============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 13 1.000 27.274 17.891 6.271 -99.200 -91.000 PHE 18 1.000 28.673 21.142 16.797 -99.200 -91.000 TYR 19 0.840 24.029 21.473 10.988 -99.200 -91.000 PHE 31 1.000 12.185 28.313 14.482 -99.200 -91.000 PHE 33 1.000 18.030 28.096 16.524 -99.200 -91.000 TRP 43 1.040 20.714 34.357 12.830 -99.200 -91.000 TRP6 43 1.020 19.944 33.338 10.802 -99.200 -91.000 HIS 58 0.900 12.008 23.155 10.484 -99.200 -91.000 TYR 60 0.840 8.723 33.830 16.320 -99.200 -91.000 TYR 68 0.840 5.893 39.097 18.636 -99.200 -91.000 TYR 79 0.840 26.365 35.464 12.031 -99.200 -91.000 PHE 87 1.000 10.749 42.070 12.665 -99.200 -91.000 PHE 88 1.000 17.823 42.745 18.721 -99.200 -91.000 TYR 102 0.840 17.940 35.167 25.061 -99.200 -91.000 PHE 104 1.000 12.853 35.630 18.676 -99.200 -91.000 PHE 113 1.000 24.387 32.802 6.294 -99.200 -91.000 TYR 117 0.840 18.994 30.636 5.798 -99.200 -91.000 PHE 122 1.000 22.945 27.482 9.126 -99.200 -91.000 TRP 130 1.040 32.065 35.588 27.907 -99.200 -91.000 TRP6 130 1.020 31.927 35.776 30.264 -99.200 -91.000 PHE 156 1.000 28.521 27.521 26.569 -99.200 -91.000 PHE 158 1.000 29.043 23.492 22.238 -99.200 -91.000 TYR 159 0.840 31.119 13.391 24.184 -99.200 -91.000 HIS 163 0.900 30.119 10.532 9.552 -99.200 -91.000 HIS 166 0.900 31.321 10.264 20.406 -99.200 -91.000 PHE 169 1.000 24.083 13.738 24.616 -99.200 -91.000 PHE 179 1.000 28.689 14.641 28.315 -99.200 -91.000 TYR 180 0.840 36.045 15.590 32.723 -99.200 -91.000 TYR 186 0.840 37.987 24.931 34.915 -99.200 -91.000 HIS 191 0.900 40.692 40.994 26.559 -99.200 -91.000 TYR 194 0.840 35.150 36.763 19.225 -99.200 -91.000 TRP 195 1.040 32.708 31.420 25.455 -99.200 -91.000 TRP6 195 1.020 32.619 31.315 27.816 -99.200 -91.000 HIS 202 0.900 56.749 23.724 18.795 -99.200 -91.000 PHE 228 1.000 52.371 28.684 13.923 -99.200 -91.000 PHE 243 1.000 40.133 32.872 -6.386 -99.200 -91.000 PHE 246 1.000 39.026 24.207 -1.201 -99.200 -91.000 TYR 247 0.840 46.972 25.648 2.882 -99.200 -91.000 PHE 259 1.000 48.482 23.047 13.852 -99.200 -91.000 PHE 261 1.000 47.036 25.240 19.434 -99.200 -91.000 TYR 268 0.840 45.090 22.476 26.901 -99.200 -91.000 TYR 274 0.840 42.654 13.811 17.373 -99.200 -91.000 TYR 275 0.840 46.929 18.650 11.087 -99.200 -91.000 HIS 278 0.900 40.304 14.944 0.519 -99.200 -91.000 PHE 296 1.000 41.181 36.240 14.092 -99.200 -91.000 PHE 301 1.000 47.867 29.391 16.158 -99.200 -91.000 PHE 307 1.000 41.526 22.576 21.394 -99.200 -91.000 TYR 311 0.840 42.525 18.345 23.773 -99.200 -91.000 PHE 312 1.000 33.283 18.115 28.803 -99.200 -91.000 PHE 315 1.000 33.048 26.664 25.589 -99.200 -91.000 TYR 317 0.840 28.380 32.555 29.861 -99.200 -91.000 HIS 320 0.900 34.206 36.476 34.459 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1leeA1 LEU -1 HA 0.00 -0.09 0.12 -0.75 4.35 3.63 1leeA1 LEU -1 HB2 0.01 -0.02 0.00 -0.04 1.64 1.60 1leeA1 LEU -1 HB3 0.01 0.01 0.00 -0.04 1.64 1.63 1leeA1 LEU -1 HG 0.01 -0.02 -0.11 -0.04 1.64 1.48 1leeA1 LEU -1 HD13 0.00 -0.03 -0.58 -0.04 0.93 0.27 1leeA1 LEU -1 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1leeA1 GLY 0 H -0.00 0.09 -0.03 -0.55 8.43 7.95 1leeA1 GLY 0 HA2 -0.01 0.02 0.47 -0.51 4.01 3.98 1leeA1 GLY 0 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.81 1leeA1 SER 1 H -0.01 0.21 0.25 -0.55 8.46 8.37 1leeA1 SER 1 HA -0.01 -0.00 0.29 -0.75 4.49 4.01 1leeA1 SER 1 HB2 -0.03 0.02 -0.19 -0.04 3.95 3.71 1leeA1 SER 1 HB3 -0.03 0.13 0.12 -0.04 3.93 4.11 1leeA1 SER 2 H -0.02 0.14 0.21 -0.55 8.46 8.24 1leeA1 SER 2 HA -0.00 0.03 0.30 -0.75 4.49 4.06 1leeA1 SER 2 HB2 0.00 0.03 -0.12 -0.04 3.95 3.82 1leeA1 SER 2 HB3 0.01 0.15 0.39 -0.04 3.93 4.44 1leeA1 ASN 3 H 0.01 0.07 0.10 -0.55 8.53 8.17 1leeA1 ASN 3 HA 0.02 0.08 0.50 -0.75 4.76 4.62 1leeA1 ASN 3 HB2 0.02 0.09 -0.07 -0.04 2.88 2.88 1leeA1 ASN 3 HB3 0.05 -0.03 -0.20 -0.04 2.79 2.57 1leeA1 ASN 3 HD21 0.03 0.00 -0.47 -0.04 7.03 6.56 1leeA1 ASN 3 HD22 0.02 -0.02 -0.41 -0.04 7.74 7.29 1leeA1 ASP 4 H 0.02 0.55 0.29 -0.55 8.40 8.71 1leeA1 ASP 4 HA 0.01 0.11 0.56 -0.75 4.63 4.56 1leeA1 ASP 4 HB2 0.00 0.05 0.08 -0.04 2.71 2.81 1leeA1 ASP 4 HB3 0.01 -0.07 0.30 -0.04 2.70 2.90 1leeA1 ASN 5 H 0.03 0.25 0.25 -0.55 8.53 8.51 1leeA1 ASN 5 HA 0.08 0.26 1.21 -0.75 4.76 5.56 1leeA1 ASN 5 HB2 0.02 0.00 0.13 -0.04 2.88 2.98 1leeA1 ASN 5 HB3 0.10 0.01 -0.09 -0.04 2.79 2.77 1leeA1 ASN 5 HD21 -0.01 0.03 -0.18 -0.04 7.03 6.82 1leeA1 ASN 5 HD22 -0.01 0.12 -0.07 -0.04 7.74 7.73 1leeA1 ILE 6 H 0.12 0.70 0.34 -0.55 8.25 8.87 1leeA1 ILE 6 HA 0.11 0.08 0.84 -0.75 4.18 4.45 1leeA1 ILE 6 HB 0.02 -0.03 0.22 -0.04 1.89 2.05 1leeA1 ILE 6 HG12 0.03 -0.01 -0.12 -0.04 1.49 1.34 1leeA1 ILE 6 HG13 0.00 0.04 -0.20 -0.04 1.21 1.02 1leeA1 ILE 6 HG23 0.05 0.04 0.02 -0.04 0.93 0.99 1leeA1 ILE 6 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.71 1leeA1 GLU 7 H 0.12 0.13 0.20 -0.55 8.60 8.51 1leeA1 GLU 7 HA -0.32 0.23 0.72 -0.75 4.29 4.15 1leeA1 GLU 7 HB2 0.07 -0.01 0.16 -0.04 2.09 2.27 1leeA1 GLU 7 HB3 -0.00 -0.04 0.09 -0.04 1.99 1.99 1leeA1 GLU 7 HG2 -0.18 0.03 -0.04 -0.04 2.34 2.11 1leeA1 GLU 7 HG3 -0.69 0.14 0.16 -0.04 2.34 1.91 1leeA1 LEU 8 H -0.26 0.50 0.11 -0.55 8.37 8.17 1leeA1 LEU 8 HA 0.12 0.30 0.88 -0.75 4.35 4.89 1leeA1 LEU 8 HB2 -0.14 -0.08 -0.03 -0.04 1.64 1.34 1leeA1 LEU 8 HB3 0.07 0.01 -0.12 -0.04 1.64 1.57 1leeA1 LEU 8 HG -0.00 -0.03 -0.34 -0.04 1.64 1.22 1leeA1 LEU 8 HD13 -0.19 0.03 -0.23 -0.04 0.93 0.50 1leeA1 LEU 8 HD23 0.29 0.01 -0.24 -0.04 0.89 0.91 1leeA1 VAL 9 H 0.17 0.82 0.40 -0.55 8.24 9.07 1leeA1 VAL 9 HA 0.06 0.07 0.77 -0.75 4.13 4.28 1leeA1 VAL 9 HB 0.21 -0.04 0.17 -0.04 2.12 2.42 1leeA1 VAL 9 HG13 0.15 0.02 -0.04 -0.04 0.97 1.06 1leeA1 VAL 9 HG23 0.07 0.02 -0.09 -0.04 0.95 0.91 1leeA1 ASP 10 H 0.07 0.14 0.21 -0.55 8.40 8.26 1leeA1 ASP 10 HA 0.11 0.18 0.73 -0.75 4.63 4.90 1leeA1 ASP 10 HB2 0.00 0.07 -0.02 -0.04 2.71 2.73 1leeA1 ASP 10 HB3 0.06 0.01 0.08 -0.04 2.70 2.80 1leeA1 PHE 11 H 0.09 0.62 0.28 -0.55 8.34 8.78 1leeA1 PHE 11 HA 0.06 0.16 0.84 -0.75 4.62 4.93 1leeA1 PHE 11 HB2 0.19 0.07 -0.06 -0.04 3.15 3.31 1leeA1 PHE 11 HB3 -0.03 0.05 0.05 -0.04 3.06 3.09 1leeA1 PHE 11 HD2 0.05 -0.02 0.02 -0.04 7.28 7.29 1leeA1 PHE 11 HE2 0.03 0.02 -0.04 -0.04 7.38 7.35 1leeA1 PHE 11 HZ 0.02 0.03 -0.04 -0.04 7.32 7.29 1leeA1 GLN 12 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 1leeA1 GLN 12 HE22 0.06 0.02 0.02 -0.04 7.69 7.76 1leeA1 GLN 12 H -0.23 0.21 0.03 -0.55 8.47 7.94 1leeA1 GLN 12 HA -1.01 0.06 0.29 -0.75 4.36 2.95 1leeA1 GLN 12 HB2 -1.12 0.07 -0.14 -0.04 2.15 0.92 1leeA1 GLN 12 HB3 -0.51 0.07 0.20 -0.04 2.02 1.74 1leeA1 GLN 12 HG2 -0.48 -0.07 -0.04 -0.04 2.40 1.78 1leeA1 GLN 12 HG3 -0.39 0.05 -0.02 -0.04 2.39 1.99 1leeA1 ASN 13 H -0.20 -0.02 -0.40 -0.55 8.53 7.38 1leeA1 ASN 13 HA -0.06 -0.01 0.24 -0.75 4.76 4.18 1leeA1 ASN 13 HB2 -0.16 0.13 -0.09 -0.04 2.88 2.73 1leeA1 ASN 13 HB3 -0.08 0.08 0.24 -0.04 2.79 2.99 1leeA1 ASN 13 HD21 -0.00 0.03 0.05 -0.04 7.03 7.07 1leeA1 ASN 13 HD22 -0.01 0.08 0.06 -0.04 7.74 7.82 1leeA1 ILE 14 H -0.29 0.35 -0.09 -0.55 8.25 7.67 1leeA1 ILE 14 HA -0.07 0.20 0.80 -0.75 4.18 4.35 1leeA1 ILE 14 HB -0.26 0.02 0.15 -0.04 1.89 1.76 1leeA1 ILE 14 HG12 -0.16 0.05 -0.10 -0.04 1.49 1.25 1leeA1 ILE 14 HG13 -0.42 0.02 -0.08 -0.04 1.21 0.68 1leeA1 ILE 14 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 1leeA1 ILE 14 HD13 -0.16 -0.02 -0.02 -0.04 0.88 0.64 1leeA1 MET 15 H -0.02 0.45 0.33 -0.55 8.47 8.68 1leeA1 MET 15 HA -0.09 0.27 1.03 -0.75 4.52 4.97 1leeA1 MET 15 HB2 -0.00 -0.03 -0.15 -0.04 2.15 1.92 1leeA1 MET 15 HB3 -0.18 0.01 0.06 -0.04 2.03 1.87 1leeA1 MET 15 HG2 0.13 0.09 -0.31 -0.04 2.63 2.49 1leeA1 MET 15 HG3 0.43 -0.05 -0.11 -0.04 2.56 2.79 1leeA1 MET 15 HE3 0.22 0.00 -0.04 -0.04 2.10 2.24 1leeA1 PHE 16 H -0.73 0.31 0.24 -0.55 8.34 7.61 1leeA1 PHE 16 HA -0.27 0.29 1.02 -0.75 4.62 4.90 1leeA1 PHE 16 HB2 -0.09 -0.02 -0.18 -0.04 3.15 2.82 1leeA1 PHE 16 HB3 -0.12 -0.01 -0.29 -0.04 3.06 2.60 1leeA1 PHE 16 HD2 -0.07 0.02 -0.22 -0.04 7.28 6.97 1leeA1 PHE 16 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.28 1leeA1 PHE 16 HZ -0.50 -0.07 -0.01 -0.04 7.32 6.71 1leeA1 TYR 17 H 0.12 0.61 0.41 -0.55 8.29 8.88 1leeA1 TYR 17 HA -0.05 0.18 0.94 -0.75 4.56 4.88 1leeA1 TYR 17 HB2 0.06 -0.04 0.01 -0.04 3.06 3.05 1leeA1 TYR 17 HB3 0.04 0.04 0.15 -0.04 2.98 3.16 1leeA1 TYR 17 HD2 -0.01 0.04 -0.13 -0.04 7.15 7.01 1leeA1 TYR 17 HE2 0.02 -0.00 -0.13 -0.04 6.85 6.70 1leeA1 GLY 18 H 0.23 0.55 0.39 -0.55 8.43 9.04 1leeA1 GLY 18 HA2 0.15 0.26 0.91 -0.51 4.01 4.82 1leeA1 GLY 18 HA3 0.16 0.01 0.28 -0.51 4.01 3.95 1leeA1 ASP 19 H 0.10 0.21 0.25 -0.55 8.40 8.41 1leeA1 ASP 19 HA 0.20 0.24 1.16 -0.75 4.63 5.48 1leeA1 ASP 19 HB2 0.06 -0.04 0.18 -0.04 2.71 2.86 1leeA1 ASP 19 HB3 0.05 0.09 0.11 -0.04 2.70 2.91 1leeA1 ALA 20 H 0.32 0.56 0.40 -0.55 8.40 9.13 1leeA1 ALA 20 HA 0.05 0.17 0.64 -0.75 4.34 4.44 1leeA1 ALA 20 HB3 -0.12 -0.00 -0.00 -0.04 1.41 1.24 1leeA1 GLU 21 H 0.04 0.52 0.33 -0.55 8.60 8.94 1leeA1 GLU 21 HA 0.23 0.39 0.92 -0.75 4.29 5.07 1leeA1 GLU 21 HB2 0.04 -0.11 -0.02 -0.04 2.09 1.96 1leeA1 GLU 21 HB3 0.06 -0.08 -0.31 -0.04 1.99 1.62 1leeA1 GLU 21 HG2 0.00 0.17 -0.20 -0.04 2.34 2.28 1leeA1 GLU 21 HG3 0.01 0.02 -0.32 -0.04 2.34 2.01 1leeA1 VAL 22 H 0.26 0.58 0.20 -0.55 8.24 8.73 1leeA1 VAL 22 HA -0.06 0.36 0.89 -0.75 4.13 4.57 1leeA1 VAL 22 HB -0.09 -0.05 -0.10 -0.04 2.12 1.84 1leeA1 VAL 22 HG13 -0.95 -0.02 -0.17 -0.04 0.97 -0.21 1leeA1 VAL 22 HG23 -0.31 0.02 -0.32 -0.04 0.95 0.30 1leeA1 GLY 23 H 0.07 0.61 0.17 -0.55 8.43 8.73 1leeA1 GLY 23 HA2 0.23 -0.08 0.41 -0.51 4.01 4.06 1leeA1 GLY 23 HA3 0.24 0.17 0.71 -0.51 4.01 4.62 1leeA1 ASP 24 H 0.14 0.02 0.18 -0.55 8.40 8.19 1leeA1 ASP 24 HA 0.07 0.16 0.31 -0.75 4.63 4.42 1leeA1 ASP 24 HB2 0.06 0.15 0.14 -0.04 2.71 3.02 1leeA1 ASP 24 HB3 0.08 -0.07 0.15 -0.04 2.70 2.82 1leeA1 ASN 25 H 0.10 -0.08 -0.50 -0.55 8.53 7.50 1leeA1 ASN 25 HA 0.04 0.19 0.61 -0.75 4.76 4.85 1leeA1 ASN 25 HB2 0.03 0.04 0.12 -0.04 2.88 3.04 1leeA1 ASN 25 HB3 0.05 -0.01 0.08 -0.04 2.79 2.87 1leeA1 ASN 25 HD21 0.04 -0.06 -0.01 -0.04 7.03 6.96 1leeA1 ASN 25 HD22 0.03 0.01 0.02 -0.04 7.74 7.76 1leeA1 GLN 26 HE21 0.02 0.02 -0.14 -0.04 6.97 6.83 1leeA1 GLN 26 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.56 1leeA1 GLN 26 H 0.07 0.50 -0.58 -0.55 8.47 7.92 1leeA1 GLN 26 HA 0.07 -0.02 0.05 -0.75 4.36 3.70 1leeA1 GLN 26 HB2 0.02 0.08 -0.30 -0.04 2.15 1.90 1leeA1 GLN 26 HB3 0.02 -0.03 -0.02 -0.04 2.02 1.95 1leeA1 GLN 26 HG2 0.03 -0.04 -0.19 -0.04 2.40 2.17 1leeA1 GLN 26 HG3 0.04 0.06 -0.29 -0.04 2.39 2.16 1leeA1 GLN 27 HE21 0.12 -0.05 -0.07 -0.04 6.97 6.92 1leeA1 GLN 27 HE22 -0.01 0.18 -0.00 -0.04 7.69 7.82 1leeA1 GLN 27 H 0.12 0.36 0.00 -0.55 8.47 8.40 1leeA1 GLN 27 HA -0.07 0.13 0.43 -0.75 4.36 4.09 1leeA1 GLN 27 HB2 0.28 -0.05 0.14 -0.04 2.15 2.48 1leeA1 GLN 27 HB3 -0.08 0.08 0.03 -0.04 2.02 2.01 1leeA1 GLN 27 HG2 0.03 0.07 0.01 -0.04 2.40 2.47 1leeA1 GLN 27 HG3 0.10 -0.08 -0.06 -0.04 2.39 2.31 1leeA1 PRO 28 HA -0.17 0.16 0.77 -0.51 4.44 4.69 1leeA1 PRO 28 HB2 -0.34 -0.01 -0.01 -0.04 2.28 1.89 1leeA1 PRO 28 HB3 -0.16 0.06 0.10 -0.04 2.02 1.97 1leeA1 PRO 28 HG2 -0.44 -0.00 0.17 -0.04 2.03 1.71 1leeA1 PRO 28 HG3 -0.19 0.03 0.11 -0.04 2.03 1.94 1leeA1 PRO 28 HD2 -0.24 0.03 0.26 -0.04 3.68 3.69 1leeA1 PRO 28 HD3 -0.13 0.27 0.31 -0.04 3.65 4.06 1leeA1 PHE 29 H -0.03 0.54 0.38 -0.55 8.34 8.67 1leeA1 PHE 29 HA -0.29 0.12 0.78 -0.75 4.62 4.48 1leeA1 PHE 29 HB2 -0.25 -0.01 -0.10 -0.04 3.15 2.75 1leeA1 PHE 29 HB3 -0.68 -0.04 -0.03 -0.04 3.06 2.27 1leeA1 PHE 29 HD2 -0.01 0.07 -0.12 -0.04 7.28 7.17 1leeA1 PHE 29 HE2 0.08 -0.00 -0.34 -0.04 7.38 7.08 1leeA1 PHE 29 HZ 0.23 -0.15 -0.39 -0.04 7.32 6.97 1leeA1 THR 30 H -0.12 0.18 0.26 -0.55 8.28 8.05 1leeA1 THR 30 HA 0.01 0.17 0.77 -0.75 4.39 4.59 1leeA1 THR 30 HB -0.09 0.01 0.23 -0.04 4.32 4.43 1leeA1 THR 30 HG23 -0.07 -0.00 -0.12 -0.04 1.22 0.99 1leeA1 PHE 31 H 0.19 0.75 0.38 -0.55 8.34 9.11 1leeA1 PHE 31 HA -0.09 0.29 1.08 -0.75 4.62 5.14 1leeA1 PHE 31 HB2 -0.06 0.07 -0.10 -0.04 3.15 3.02 1leeA1 PHE 31 HB3 -0.16 -0.05 -0.20 -0.04 3.06 2.61 1leeA1 PHE 31 HD2 -0.19 -0.03 -0.52 -0.04 7.28 6.50 1leeA1 PHE 31 HE2 -0.17 0.18 -0.20 -0.04 7.38 7.14 1leeA1 PHE 31 HZ -0.39 -0.01 -0.28 -0.04 7.32 6.60 1leeA1 ILE 32 H -0.19 0.46 0.38 -0.55 8.25 8.36 1leeA1 ILE 32 HA -0.14 0.22 0.75 -0.75 4.18 4.25 1leeA1 ILE 32 HB -0.40 -0.09 0.19 -0.04 1.89 1.55 1leeA1 ILE 32 HG12 -1.16 0.00 -0.01 -0.04 1.49 0.29 1leeA1 ILE 32 HG13 -0.84 -0.01 -0.02 -0.04 1.21 0.29 1leeA1 ILE 32 HG23 -0.25 0.00 -0.28 -0.04 0.93 0.36 1leeA1 ILE 32 HD13 -0.12 0.04 0.02 -0.04 0.88 0.78 1leeA1 LEU 33 H -0.11 0.26 0.02 -0.55 8.37 7.99 1leeA1 LEU 33 HA -0.03 0.18 0.57 -0.75 4.35 4.32 1leeA1 LEU 33 HB2 0.33 0.01 0.06 -0.04 1.64 2.01 1leeA1 LEU 33 HB3 0.20 0.01 -0.07 -0.04 1.64 1.74 1leeA1 LEU 33 HG 0.11 -0.01 -0.18 -0.04 1.64 1.52 1leeA1 LEU 33 HD13 0.20 -0.00 -0.13 -0.04 0.93 0.96 1leeA1 LEU 33 HD23 -0.05 0.01 -0.19 -0.04 0.89 0.62 1leeA1 ASP 34 H -0.03 0.87 0.19 -0.55 8.40 8.88 1leeA1 ASP 34 HA -0.05 0.09 0.84 -0.75 4.63 4.75 1leeA1 ASP 34 HB2 -0.07 0.10 -0.34 -0.04 2.71 2.37 1leeA1 ASP 34 HB3 0.03 0.04 -0.06 -0.04 2.70 2.66 1leeA1 THR 35 H -0.04 0.14 0.21 -0.55 8.28 8.04 1leeA1 THR 35 HA 0.18 0.12 0.24 -0.75 4.39 4.17 1leeA1 THR 35 HB 0.15 0.09 0.21 -0.04 4.32 4.73 1leeA1 THR 35 HG23 -0.42 0.05 0.02 -0.04 1.22 0.82 1leeA1 GLY 36 H 0.13 -0.07 -0.60 -0.55 8.43 7.35 1leeA1 GLY 36 HA2 0.41 0.20 0.74 -0.51 4.01 4.85 1leeA1 GLY 36 HA3 0.26 -0.02 0.21 -0.51 4.01 3.95 1leeA1 SER 37 H 0.17 0.45 -0.07 -0.55 8.46 8.47 1leeA1 SER 37 HA 0.09 0.21 0.38 -0.75 4.49 4.42 1leeA1 SER 37 HB2 0.19 -0.05 0.11 -0.04 3.95 4.16 1leeA1 SER 37 HB3 0.31 0.10 -0.02 -0.04 3.93 4.28 1leeA1 ALA 38 H 0.07 0.21 -0.01 -0.55 8.40 8.13 1leeA1 ALA 38 HA 0.10 0.04 0.63 -0.75 4.34 4.35 1leeA1 ALA 38 HB3 0.06 0.04 -0.40 -0.04 1.41 1.07 1leeA1 ASN 39 H 0.15 0.15 0.05 -0.55 8.53 8.33 1leeA1 ASN 39 HA 0.18 0.29 0.82 -0.75 4.76 5.29 1leeA1 ASN 39 HB2 0.17 -0.07 -0.05 -0.04 2.88 2.89 1leeA1 ASN 39 HB3 0.21 0.10 -0.00 -0.04 2.79 3.06 1leeA1 ASN 39 HD21 0.24 0.45 0.15 -0.04 7.03 7.83 1leeA1 ASN 39 HD22 0.30 0.03 0.04 -0.04 7.74 8.07 1leeA1 LEU 40 H 0.26 0.28 0.21 -0.55 8.37 8.58 1leeA1 LEU 40 HA 0.03 0.33 1.05 -0.75 4.35 5.01 1leeA1 LEU 40 HB2 0.07 -0.00 0.03 -0.04 1.64 1.70 1leeA1 LEU 40 HB3 0.25 -0.02 0.09 -0.04 1.64 1.91 1leeA1 LEU 40 HG -0.44 0.00 0.02 -0.04 1.64 1.18 1leeA1 LEU 40 HD13 -0.22 0.00 -0.14 -0.04 0.93 0.52 1leeA1 LEU 40 HD23 -0.13 0.01 -0.26 -0.04 0.89 0.47 1leeA1 TRP 41 H -0.00 0.55 0.29 -0.55 7.97 8.27 1leeA1 TRP 41 HA 0.16 0.19 0.59 -0.75 4.62 4.80 1leeA1 TRP 41 HB2 0.01 0.03 0.02 -0.04 3.23 3.25 1leeA1 TRP 41 HB3 0.03 -0.03 -0.06 -0.04 3.23 3.13 1leeA1 TRP 41 HD1 0.15 0.01 -0.20 -0.04 7.22 7.13 1leeA1 TRP 41 HE1 0.19 0.01 -0.09 -0.04 10.20 10.27 1leeA1 TRP 41 HE3 -0.00 0.02 -0.49 -0.04 7.59 7.07 1leeA1 TRP 41 HZ2 -0.04 0.02 -0.15 -0.04 7.44 7.22 1leeA1 TRP 41 HZ3 -0.11 0.09 -0.08 -0.04 7.13 6.98 1leeA1 TRP 41 HH2 -0.25 0.06 -0.13 -0.04 7.19 6.83 1leeA1 VAL 42 H 0.35 0.61 0.29 -0.55 8.24 8.94 1leeA1 VAL 42 HA -0.12 0.24 0.67 -0.75 4.13 4.16 1leeA1 VAL 42 HB -0.64 0.13 -0.08 -0.04 2.12 1.49 1leeA1 VAL 42 HG13 -0.81 -0.00 -0.24 -0.04 0.97 -0.12 1leeA1 VAL 42 HG23 -0.20 -0.05 -0.14 -0.04 0.95 0.53 1leeA1 PRO 43 HA 0.23 0.06 0.70 -0.51 4.44 4.92 1leeA1 PRO 43 HB2 0.26 0.12 0.01 -0.04 2.28 2.62 1leeA1 PRO 43 HB3 0.40 -0.05 0.07 -0.04 2.02 2.41 1leeA1 PRO 43 HG2 0.30 0.13 0.15 -0.04 2.03 2.56 1leeA1 PRO 43 HG3 0.33 0.08 0.08 -0.04 2.03 2.48 1leeA1 PRO 43 HD2 0.03 0.05 0.16 -0.04 3.68 3.88 1leeA1 PRO 43 HD3 0.23 0.39 0.11 -0.04 3.65 4.34 1leeA1 SER 44 H 0.12 0.60 0.30 -0.55 8.46 8.93 1leeA1 SER 44 HA 0.22 0.14 0.76 -0.75 4.49 4.86 1leeA1 SER 44 HB2 0.09 -0.03 0.02 -0.04 3.95 3.99 1leeA1 SER 44 HB3 0.08 0.10 -0.05 -0.04 3.93 4.02 1leeA1 VAL 45 H 0.08 0.52 0.24 -0.55 8.24 8.53 1leeA1 VAL 45 HA 0.07 0.17 0.43 -0.75 4.13 4.06 1leeA1 VAL 45 HB 0.03 0.04 -0.20 -0.04 2.12 1.94 1leeA1 VAL 45 HG13 -0.01 -0.01 0.10 -0.04 0.97 1.01 1leeA1 VAL 45 HG23 0.02 0.02 -0.02 -0.04 0.95 0.92 1leeA1 LYS 46 H 0.09 -0.03 -0.26 -0.55 8.42 7.66 1leeA1 LYS 46 HA 0.06 0.17 0.43 -0.75 4.32 4.22 1leeA1 LYS 46 HB2 0.14 -0.07 0.01 -0.04 1.87 1.92 1leeA1 LYS 46 HB3 0.11 0.01 0.15 -0.04 1.79 2.02 1leeA1 LYS 46 HG2 0.06 0.06 0.01 -0.04 1.46 1.55 1leeA1 LYS 46 HG3 0.07 -0.06 -0.04 -0.04 1.46 1.38 1leeA1 LYS 46 HD2 0.15 0.01 0.01 -0.04 1.69 1.82 1leeA1 LYS 46 HD3 0.07 0.03 -0.00 -0.04 1.68 1.74 1leeA1 LYS 46 HE2 0.10 -0.06 0.03 -0.04 2.99 3.03 1leeA1 LYS 46 HE3 0.33 -0.01 -0.00 -0.04 2.99 3.26 1leeA1 CYS 47 H 0.08 0.50 -0.74 -0.55 8.50 7.79 1leeA1 CYS 47 HA 0.07 0.17 1.05 -0.75 4.58 5.11 1leeA1 CYS 47 HB2 0.09 -0.01 0.19 -0.04 2.97 3.20 1leeA1 CYS 47 HB3 0.11 0.24 0.14 -0.04 2.97 3.42 1leeA1 THR 48 H 0.05 0.15 0.17 -0.55 8.28 8.10 1leeA1 THR 48 HA 0.04 0.34 0.84 -0.75 4.39 4.85 1leeA1 THR 48 HB 0.02 0.00 0.09 -0.04 4.32 4.39 1leeA1 THR 48 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 1leeA1 THR 49 H 0.05 0.03 0.01 -0.55 8.28 7.83 1leeA1 THR 49 HA 0.03 0.11 0.40 -0.75 4.39 4.17 1leeA1 THR 49 HB 0.06 -0.04 0.13 -0.04 4.32 4.43 1leeA1 THR 49 HG23 0.03 -0.03 0.19 -0.04 1.22 1.38 1leeA1 ALA 50 H 0.03 0.09 0.15 -0.55 8.40 8.13 1leeA1 ALA 50 HA 0.00 0.23 0.54 -0.75 4.34 4.37 1leeA1 ALA 50 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 1leeA1 GLY 51 H 0.08 -0.02 -0.15 -0.55 8.43 7.80 1leeA1 GLY 51 HA2 -0.09 0.15 0.33 -0.51 4.01 3.89 1leeA1 GLY 51 HA3 0.23 -0.03 0.12 -0.51 4.01 3.81 1leeA1 CYS 52 H 0.14 -0.05 -0.51 -0.55 8.50 7.53 1leeA1 CYS 52 HA 0.18 0.09 0.25 -0.75 4.58 4.34 1leeA1 CYS 52 HB2 0.10 0.13 -0.22 -0.04 2.97 2.93 1leeA1 CYS 52 HB3 0.11 0.19 -0.10 -0.04 2.97 3.13 1leeA1 LEU 53 H -0.02 0.21 -0.59 -0.55 8.37 7.42 1leeA1 LEU 53 HA -0.02 0.10 0.34 -0.75 4.35 4.02 1leeA1 LEU 53 HB2 -0.05 0.08 0.06 -0.04 1.64 1.69 1leeA1 LEU 53 HB3 -0.04 -0.04 0.07 -0.04 1.64 1.59 1leeA1 LEU 53 HG -0.00 -0.03 0.15 -0.04 1.64 1.72 1leeA1 LEU 53 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 1leeA1 LEU 53 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 1leeA1 THR 54 H -0.13 0.24 -0.24 -0.55 8.28 7.59 1leeA1 THR 54 HA -0.12 0.14 0.77 -0.75 4.39 4.42 1leeA1 THR 54 HB -0.19 -0.01 0.10 -0.04 4.32 4.19 1leeA1 THR 54 HG23 -0.12 -0.03 0.00 -0.04 1.22 1.03 1leeA1 LYS 55 H -0.10 0.25 -0.31 -0.55 8.42 7.71 1leeA1 LYS 55 HA -0.19 0.12 0.56 -0.75 4.32 4.06 1leeA1 LYS 55 HB2 0.07 0.04 -0.06 -0.04 1.87 1.88 1leeA1 LYS 55 HB3 0.05 -0.05 0.10 -0.04 1.79 1.85 1leeA1 LYS 55 HG2 -0.22 -0.03 0.02 -0.04 1.46 1.19 1leeA1 LYS 55 HG3 -0.12 -0.12 -0.06 -0.04 1.46 1.11 1leeA1 LYS 55 HD2 -0.38 0.10 -0.05 -0.04 1.69 1.32 1leeA1 LYS 55 HD3 -0.31 -0.03 -0.27 -0.04 1.68 1.02 1leeA1 LYS 55 HE2 -0.54 -0.08 0.02 -0.04 2.99 2.35 1leeA1 LYS 55 HE3 -1.42 -0.14 -0.06 -0.04 2.99 1.32 1leeA1 HIS 56 H 0.06 0.06 0.19 -0.55 8.41 8.18 1leeA1 HIS 56 HA -0.06 0.07 0.65 -0.75 4.63 4.54 1leeA1 HIS 56 HB2 -0.11 -0.15 0.24 -0.04 3.26 3.21 1leeA1 HIS 56 HB3 -0.42 0.12 0.10 -0.04 3.20 2.96 1leeA1 HIS 56 HD2 -0.16 -0.01 0.06 -0.04 6.97 6.81 1leeA1 HIS 56 HE1 -0.10 -0.02 -0.00 -0.04 7.75 7.59 1leeA1 LEU 57 H 0.11 0.15 0.15 -0.55 8.37 8.23 1leeA1 LEU 57 HA 0.41 0.35 0.86 -0.75 4.35 5.21 1leeA1 LEU 57 HB2 0.11 -0.10 -0.10 -0.04 1.64 1.52 1leeA1 LEU 57 HB3 0.17 -0.06 -0.58 -0.04 1.64 1.13 1leeA1 LEU 57 HG 0.08 0.17 -0.27 -0.04 1.64 1.58 1leeA1 LEU 57 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 1leeA1 LEU 57 HD23 0.16 0.09 -0.29 -0.04 0.89 0.81 1leeA1 TYR 58 H 0.41 0.65 0.23 -0.55 8.29 9.03 1leeA1 TYR 58 HA 0.37 0.13 0.60 -0.75 4.56 4.91 1leeA1 TYR 58 HB2 0.18 0.09 -0.11 -0.04 3.06 3.17 1leeA1 TYR 58 HB3 0.13 0.02 -0.04 -0.04 2.98 3.06 1leeA1 TYR 58 HD2 0.22 0.05 -0.17 -0.04 7.15 7.21 1leeA1 TYR 58 HE2 0.20 -0.02 -0.20 -0.04 6.85 6.79 1leeA1 ASP 59 H -0.14 0.33 0.09 -0.55 8.40 8.13 1leeA1 ASP 59 HA -0.22 0.08 0.87 -0.75 4.63 4.60 1leeA1 ASP 59 HB2 -0.05 0.14 -0.03 -0.04 2.71 2.74 1leeA1 ASP 59 HB3 -0.08 0.06 0.21 -0.04 2.70 2.85 1leeA1 SER 60 H -0.60 0.23 0.03 -0.55 8.46 7.56 1leeA1 SER 60 HA -0.55 0.08 0.40 -0.75 4.49 3.67 1leeA1 SER 60 HB2 -1.64 0.05 0.09 -0.04 3.95 2.41 1leeA1 SER 60 HB3 -0.59 0.01 0.03 -0.04 3.93 3.34 1leeA1 SER 61 H -0.20 0.05 -0.44 -0.55 8.46 7.33 1leeA1 SER 61 HA -0.03 0.18 0.48 -0.75 4.49 4.37 1leeA1 SER 61 HB2 -0.01 0.06 0.10 -0.04 3.95 4.05 1leeA1 SER 61 HB3 -0.06 -0.05 0.04 -0.04 3.93 3.82 1leeA1 LYS 62 H -0.09 0.31 -0.41 -0.55 8.42 7.68 1leeA1 LYS 62 HA 0.01 0.23 0.76 -0.75 4.32 4.57 1leeA1 LYS 62 HB2 -0.01 0.07 0.12 -0.04 1.87 2.01 1leeA1 LYS 62 HB3 0.01 0.02 0.18 -0.04 1.79 1.96 1leeA1 LYS 62 HG2 -0.04 -0.15 -0.10 -0.04 1.46 1.12 1leeA1 LYS 62 HG3 -0.02 0.04 0.02 -0.04 1.46 1.46 1leeA1 LYS 62 HD2 0.00 0.03 -0.00 -0.04 1.69 1.67 1leeA1 LYS 62 HD3 -0.01 0.04 -0.20 -0.04 1.68 1.48 1leeA1 LYS 62 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1leeA1 LYS 62 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 1leeA1 SER 63 H 0.05 0.42 -0.40 -0.55 8.46 7.98 1leeA1 SER 63 HA 0.10 0.07 0.91 -0.75 4.49 4.82 1leeA1 SER 63 HB2 0.18 0.09 -0.08 -0.04 3.95 4.10 1leeA1 SER 63 HB3 0.20 0.19 0.18 -0.04 3.93 4.46 1leeA1 ARG 64 H 0.09 0.17 0.15 -0.55 8.46 8.32 1leeA1 ARG 64 HA 0.10 0.20 0.47 -0.75 4.34 4.35 1leeA1 ARG 64 HB2 0.07 -0.03 0.07 -0.04 1.90 1.96 1leeA1 ARG 64 HB3 0.06 0.07 0.09 -0.04 1.80 1.98 1leeA1 ARG 64 HG2 0.05 0.07 0.00 -0.04 1.67 1.75 1leeA1 ARG 64 HG3 0.06 -0.08 0.06 -0.04 1.67 1.67 1leeA1 ARG 64 HD2 0.04 0.04 0.00 -0.04 3.22 3.26 1leeA1 ARG 64 HD3 0.05 -0.02 0.02 -0.04 3.22 3.23 1leeA1 THR 65 H 0.13 -0.14 -0.10 -0.55 8.28 7.62 1leeA1 THR 65 HA 0.09 0.26 0.59 -0.75 4.39 4.57 1leeA1 THR 65 HB 0.11 0.02 0.08 -0.04 4.32 4.48 1leeA1 THR 65 HG23 0.07 0.03 -0.01 -0.04 1.22 1.27 1leeA1 TYR 66 H 0.28 0.21 -0.43 -0.55 8.29 7.81 1leeA1 TYR 66 HA 0.21 0.12 0.56 -0.75 4.56 4.70 1leeA1 TYR 66 HB2 0.27 -0.17 0.19 -0.04 3.06 3.30 1leeA1 TYR 66 HB3 0.14 0.23 0.19 -0.04 2.98 3.49 1leeA1 TYR 66 HD2 0.24 0.07 -0.04 -0.04 7.15 7.38 1leeA1 TYR 66 HE2 0.16 -0.04 -0.04 -0.04 6.85 6.89 1leeA1 GLU 67 H -0.24 0.82 0.37 -0.55 8.60 9.00 1leeA1 GLU 67 HA -0.30 0.14 0.85 -0.75 4.29 4.23 1leeA1 GLU 67 HB2 -0.07 0.09 -0.05 -0.04 2.09 2.02 1leeA1 GLU 67 HB3 -0.10 -0.11 0.15 -0.04 1.99 1.88 1leeA1 GLU 67 HG2 -0.12 0.14 -0.15 -0.04 2.34 2.16 1leeA1 GLU 67 HG3 -0.11 -0.02 0.09 -0.04 2.34 2.26 1leeA1 LYS 68 H -0.42 0.17 0.07 -0.55 8.42 7.69 1leeA1 LYS 68 HA -0.21 -0.06 0.57 -0.75 4.32 3.87 1leeA1 LYS 68 HB2 -0.03 0.01 0.10 -0.04 1.87 1.90 1leeA1 LYS 68 HB3 -0.08 0.04 0.11 -0.04 1.79 1.81 1leeA1 LYS 68 HG2 -0.01 0.08 -0.20 -0.04 1.46 1.29 1leeA1 LYS 68 HG3 0.06 -0.11 -0.05 -0.04 1.46 1.32 1leeA1 LYS 68 HD2 0.14 -0.02 -0.01 -0.04 1.69 1.75 1leeA1 LYS 68 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1leeA1 LYS 68 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.85 1leeA1 LYS 68 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1leeA1 ASP 69 H 0.09 0.08 0.22 -0.55 8.40 8.25 1leeA1 ASP 69 HA -0.01 0.20 0.71 -0.75 4.63 4.78 1leeA1 ASP 69 HB2 -0.01 0.06 -0.18 -0.04 2.71 2.53 1leeA1 ASP 69 HB3 0.13 0.22 -0.22 -0.04 2.70 2.78 1leeA1 GLY 70 H 0.24 0.83 0.31 -0.55 8.43 9.27 1leeA1 GLY 70 HA2 -0.06 -0.01 0.37 -0.51 4.01 3.80 1leeA1 GLY 70 HA3 -0.03 0.17 0.58 -0.51 4.01 4.22 1leeA1 THR 71 H 0.14 0.09 -0.28 -0.55 8.28 7.68 1leeA1 THR 71 HA 0.07 0.06 0.47 -0.75 4.39 4.23 1leeA1 THR 71 HB 0.36 -0.11 0.10 -0.04 4.32 4.63 1leeA1 THR 71 HG23 0.12 0.06 -0.09 -0.04 1.22 1.27 1leeA1 LYS 72 H 0.04 0.10 0.28 -0.55 8.42 8.29 1leeA1 LYS 72 HA 0.06 0.23 0.76 -0.75 4.32 4.61 1leeA1 LYS 72 HB2 0.01 -0.04 0.22 -0.04 1.87 2.01 1leeA1 LYS 72 HB3 -0.00 -0.02 0.14 -0.04 1.79 1.86 1leeA1 LYS 72 HG2 0.07 0.09 0.13 -0.04 1.46 1.71 1leeA1 LYS 72 HG3 0.02 0.06 0.17 -0.04 1.46 1.67 1leeA1 LYS 72 HD2 0.00 -0.03 0.06 -0.04 1.69 1.68 1leeA1 LYS 72 HD3 0.01 -0.01 0.05 -0.04 1.68 1.68 1leeA1 LYS 72 HE2 -0.02 0.01 0.05 -0.04 2.99 3.00 1leeA1 LYS 72 HE3 -0.00 -0.02 0.09 -0.04 2.99 3.02 1leeA1 VAL 73 H -0.10 0.52 0.23 -0.55 8.24 8.34 1leeA1 VAL 73 HA -0.13 0.18 0.73 -0.75 4.13 4.16 1leeA1 VAL 73 HB -0.41 -0.11 -0.22 -0.04 2.12 1.35 1leeA1 VAL 73 HG13 -0.32 -0.00 -0.37 -0.04 0.97 0.24 1leeA1 VAL 73 HG23 -0.86 0.06 -0.28 -0.04 0.95 -0.18 1leeA1 GLU 74 H -0.14 0.32 0.11 -0.55 8.60 8.34 1leeA1 GLU 74 HA -0.17 0.11 0.85 -0.75 4.29 4.32 1leeA1 GLU 74 HB2 -0.09 -0.00 -0.07 -0.04 2.09 1.89 1leeA1 GLU 74 HB3 -0.09 0.01 0.14 -0.04 1.99 2.01 1leeA1 GLU 74 HG2 -0.12 -0.01 -0.26 -0.04 2.34 1.91 1leeA1 GLU 74 HG3 -0.11 -0.01 -0.09 -0.04 2.34 2.09 1leeA1 MET 75 H -0.29 0.92 0.38 -0.55 8.47 8.94 1leeA1 MET 75 HA -0.28 0.14 0.93 -0.75 4.52 4.55 1leeA1 MET 75 HB2 -0.36 -0.03 -0.08 -0.04 2.15 1.64 1leeA1 MET 75 HB3 -0.50 -0.01 0.18 -0.04 2.03 1.65 1leeA1 MET 75 HG2 -0.36 -0.03 -0.11 -0.04 2.63 2.10 1leeA1 MET 75 HG3 -0.85 0.02 -0.27 -0.04 2.56 1.42 1leeA1 MET 75 HE3 -0.06 -0.00 -0.15 -0.04 2.10 1.85 1leeA1 ASN 76 H -0.24 0.22 0.04 -0.55 8.53 8.00 1leeA1 ASN 76 HA -0.14 0.20 0.82 -0.75 4.76 4.88 1leeA1 ASN 76 HB2 -0.10 -0.01 0.16 -0.04 2.88 2.88 1leeA1 ASN 76 HB3 -0.06 0.09 -0.03 -0.04 2.79 2.75 1leeA1 ASN 76 HD21 -0.08 -0.03 -0.08 -0.04 7.03 6.81 1leeA1 ASN 76 HD22 -0.08 0.03 -0.01 -0.04 7.74 7.64 1leeA1 TYR 77 H 0.04 0.60 0.30 -0.55 8.29 8.67 1leeA1 TYR 77 HA 0.00 0.12 0.68 -0.75 4.56 4.61 1leeA1 TYR 77 HB2 -0.07 0.09 0.05 -0.04 3.06 3.09 1leeA1 TYR 77 HB3 0.02 -0.15 0.12 -0.04 2.98 2.94 1leeA1 TYR 77 HD2 -0.14 0.10 -0.03 -0.04 7.15 7.05 1leeA1 TYR 77 HE2 -0.05 -0.04 -0.10 -0.04 6.85 6.63 1leeA1 VAL 78 H 0.18 0.14 0.15 -0.55 8.24 8.16 1leeA1 VAL 78 HA 0.05 0.14 0.43 -0.75 4.13 4.00 1leeA1 VAL 78 HB 0.01 0.05 0.08 -0.04 2.12 2.22 1leeA1 VAL 78 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 1leeA1 VAL 78 HG23 0.07 -0.00 -0.04 -0.04 0.95 0.94 1leeA1 SER 79 H 0.16 -0.05 -0.19 -0.55 8.46 7.84 1leeA1 SER 79 HA 0.14 0.13 0.42 -0.75 4.49 4.42 1leeA1 SER 79 HB2 0.14 -0.07 -0.01 -0.04 3.95 3.97 1leeA1 SER 79 HB3 0.39 0.04 -0.04 -0.04 3.93 4.27 1leeA1 GLY 80 H 0.15 0.26 -0.39 -0.55 8.43 7.90 1leeA1 GLY 80 HA2 0.13 0.10 0.33 -0.51 4.01 4.06 1leeA1 GLY 80 HA3 0.36 0.11 0.70 -0.51 4.01 4.67 1leeA1 THR 81 H 0.07 0.74 -0.07 -0.55 8.28 8.47 1leeA1 THR 81 HA -0.15 0.38 1.12 -0.75 4.39 4.99 1leeA1 THR 81 HB -0.04 -0.08 0.06 -0.04 4.32 4.23 1leeA1 THR 81 HG23 -0.12 -0.03 -0.28 -0.04 1.22 0.75 1leeA1 VAL 82 H -0.36 0.57 0.34 -0.55 8.24 8.25 1leeA1 VAL 82 HA -0.29 0.19 0.85 -0.75 4.13 4.12 1leeA1 VAL 82 HB -0.80 -0.03 0.04 -0.04 2.12 1.30 1leeA1 VAL 82 HG13 -0.69 -0.01 -0.08 -0.04 0.97 0.15 1leeA1 VAL 82 HG23 -1.37 0.00 -0.04 -0.04 0.95 -0.50 1leeA1 SER 83 H -0.24 0.60 0.39 -0.55 8.46 8.66 1leeA1 SER 83 HA -0.23 0.26 1.13 -0.75 4.49 4.89 1leeA1 SER 83 HB2 -0.13 -0.03 -0.24 -0.04 3.95 3.51 1leeA1 SER 83 HB3 -0.10 -0.07 0.10 -0.04 3.93 3.82 1leeA1 GLY 84 H -0.15 0.69 0.35 -0.55 8.43 8.78 1leeA1 GLY 84 HA2 -0.01 -0.05 0.57 -0.51 4.01 4.02 1leeA1 GLY 84 HA3 -0.22 0.28 0.76 -0.51 4.01 4.32 1leeA1 PHE 85 H -0.57 0.69 0.39 -0.55 8.34 8.30 1leeA1 PHE 85 HA -0.16 0.17 0.78 -0.75 4.62 4.66 1leeA1 PHE 85 HB2 -0.00 -0.05 -0.24 -0.04 3.15 2.81 1leeA1 PHE 85 HB3 -0.03 0.08 -0.21 -0.04 3.06 2.85 1leeA1 PHE 85 HD2 0.02 0.07 -0.21 -0.04 7.28 7.11 1leeA1 PHE 85 HE2 0.08 -0.02 -0.05 -0.04 7.38 7.35 1leeA1 PHE 85 HZ 0.06 -0.04 -0.03 -0.04 7.32 7.27 1leeA1 PHE 86 H 0.18 0.70 0.17 -0.55 8.34 8.84 1leeA1 PHE 86 HA -0.14 0.24 0.83 -0.75 4.62 4.80 1leeA1 PHE 86 HB2 -0.01 -0.07 0.17 -0.04 3.15 3.20 1leeA1 PHE 86 HB3 -0.07 0.03 0.01 -0.04 3.06 2.99 1leeA1 PHE 86 HD2 -0.08 0.14 -0.08 -0.04 7.28 7.21 1leeA1 PHE 86 HE2 -0.04 -0.02 -0.21 -0.04 7.38 7.07 1leeA1 PHE 86 HZ -0.04 0.13 -0.24 -0.04 7.32 7.13 1leeA1 SER 87 H -0.19 0.70 0.44 -0.55 8.46 8.86 1leeA1 SER 87 HA 0.08 0.03 0.74 -0.75 4.49 4.59 1leeA1 SER 87 HB2 -0.77 -0.01 -0.08 -0.04 3.95 3.06 1leeA1 SER 87 HB3 0.30 0.03 0.02 -0.04 3.93 4.25 1leeA1 LYS 88 H -0.01 0.48 0.29 -0.55 8.42 8.63 1leeA1 LYS 88 HA 0.07 0.36 1.02 -0.75 4.32 5.02 1leeA1 LYS 88 HB2 -0.07 -0.04 -0.13 -0.04 1.87 1.59 1leeA1 LYS 88 HB3 -0.05 0.04 0.16 -0.04 1.79 1.90 1leeA1 LYS 88 HG2 0.03 -0.02 -0.08 -0.04 1.46 1.34 1leeA1 LYS 88 HG3 0.02 0.04 -0.22 -0.04 1.46 1.26 1leeA1 LYS 88 HD2 -0.09 -0.03 -0.12 -0.04 1.69 1.41 1leeA1 LYS 88 HD3 -0.07 0.02 -0.08 -0.04 1.68 1.52 1leeA1 LYS 88 HE2 -0.05 0.01 -0.07 -0.04 2.99 2.84 1leeA1 LYS 88 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 1leeA1 ASP 89 H 0.35 0.72 0.36 -0.55 8.40 9.28 1leeA1 ASP 89 HA 0.25 0.21 0.13 -0.75 4.63 4.46 1leeA1 ASP 89 HB2 0.68 0.10 -0.20 -0.04 2.71 3.24 1leeA1 ASP 89 HB3 0.34 0.06 -0.14 -0.04 2.70 2.92 1leeA1 LEU 90 H 0.17 -0.04 0.05 -0.55 8.37 8.01 1leeA1 LEU 90 HA 0.09 0.26 0.49 -0.75 4.35 4.44 1leeA1 LEU 90 HB2 0.10 -0.09 -0.02 -0.04 1.64 1.59 1leeA1 LEU 90 HB3 0.08 -0.05 -0.31 -0.04 1.64 1.32 1leeA1 LEU 90 HG 0.04 0.06 -0.14 -0.04 1.64 1.57 1leeA1 LEU 90 HD13 0.06 0.01 -0.19 -0.04 0.93 0.77 1leeA1 LEU 90 HD23 0.04 0.01 -0.24 -0.04 0.89 0.66 1leeA1 VAL 91 H 0.03 0.58 0.31 -0.55 8.24 8.62 1leeA1 VAL 91 HA -0.07 0.29 1.04 -0.75 4.13 4.64 1leeA1 VAL 91 HB -0.09 0.01 0.05 -0.04 2.12 2.05 1leeA1 VAL 91 HG13 -0.23 -0.00 -0.26 -0.04 0.97 0.44 1leeA1 VAL 91 HG23 -0.09 0.00 -0.21 -0.04 0.95 0.61 1leeA1 THR 92 H -0.03 0.66 0.17 -0.55 8.28 8.54 1leeA1 THR 92 HA -0.03 0.32 1.06 -0.75 4.39 4.99 1leeA1 THR 92 HB 0.01 -0.09 0.07 -0.04 4.32 4.27 1leeA1 THR 92 HG23 0.00 0.02 -0.27 -0.04 1.22 0.92 1leeA1 VAL 93 H -0.06 0.65 0.17 -0.55 8.24 8.45 1leeA1 VAL 93 HA -0.06 0.17 1.01 -0.75 4.13 4.49 1leeA1 VAL 93 HB -0.10 -0.01 -0.05 -0.04 2.12 1.91 1leeA1 VAL 93 HG13 -0.20 -0.01 -0.18 -0.04 0.97 0.54 1leeA1 VAL 93 HG23 -0.11 -0.01 -0.02 -0.04 0.95 0.77 1leeA1 GLY 94 H -0.00 0.22 0.08 -0.55 8.43 8.18 1leeA1 GLY 94 HA2 0.02 0.08 0.32 -0.51 4.01 3.92 1leeA1 GLY 94 HA3 0.01 -0.00 0.43 -0.51 4.01 3.94 1leeA1 ASN 95 H 0.01 0.10 0.16 -0.55 8.53 8.24 1leeA1 ASN 95 HA 0.01 0.25 0.89 -0.75 4.76 5.16 1leeA1 ASN 95 HB2 0.01 0.01 0.18 -0.04 2.88 3.04 1leeA1 ASN 95 HB3 0.01 -0.01 0.02 -0.04 2.79 2.77 1leeA1 ASN 95 HD21 0.00 0.04 -0.03 -0.04 7.03 7.00 1leeA1 ASN 95 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 1leeA1 LEU 96 H -0.01 0.43 -0.24 -0.55 8.37 8.00 1leeA1 LEU 96 HA -0.01 0.20 0.91 -0.75 4.35 4.70 1leeA1 LEU 96 HB2 -0.03 0.02 0.05 -0.04 1.64 1.63 1leeA1 LEU 96 HB3 -0.02 0.05 -0.00 -0.04 1.64 1.62 1leeA1 LEU 96 HG -0.01 -0.13 -0.14 -0.04 1.64 1.32 1leeA1 LEU 96 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1leeA1 LEU 96 HD23 -0.00 0.07 -0.01 -0.04 0.89 0.91 1leeA1 SER 97 H -0.01 0.27 0.18 -0.55 8.46 8.36 1leeA1 SER 97 HA -0.02 0.35 0.91 -0.75 4.49 4.99 1leeA1 SER 97 HB2 0.01 0.01 -0.02 -0.04 3.95 3.91 1leeA1 SER 97 HB3 0.02 -0.06 -0.10 -0.04 3.93 3.74 1leeA1 LEU 98 H 0.00 0.37 0.26 -0.55 8.37 8.45 1leeA1 LEU 98 HA 0.03 0.12 0.46 -0.75 4.35 4.20 1leeA1 LEU 98 HB2 0.04 0.09 0.08 -0.04 1.64 1.81 1leeA1 LEU 98 HB3 -0.01 0.08 -0.12 -0.04 1.64 1.55 1leeA1 LEU 98 HG 0.02 0.01 -0.26 -0.04 1.64 1.36 1leeA1 LEU 98 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 1leeA1 LEU 98 HD23 -0.13 0.03 -0.13 -0.04 0.89 0.62 1leeA1 PRO 99 HA 0.11 0.00 0.43 -0.51 4.44 4.47 1leeA1 PRO 99 HB2 0.05 0.03 -0.03 -0.04 2.28 2.30 1leeA1 PRO 99 HB3 0.06 0.03 0.01 -0.04 2.02 2.07 1leeA1 PRO 99 HG2 0.03 0.07 0.04 -0.04 2.03 2.13 1leeA1 PRO 99 HG3 0.05 0.01 -0.00 -0.04 2.03 2.04 1leeA1 PRO 99 HD2 0.05 0.13 0.19 -0.04 3.68 4.02 1leeA1 PRO 99 HD3 0.04 0.14 0.16 -0.04 3.65 3.94 1leeA1 TYR 100 H 0.20 0.42 0.26 -0.55 8.29 8.62 1leeA1 TYR 100 HA 0.03 0.10 0.66 -0.75 4.56 4.60 1leeA1 TYR 100 HB2 0.02 0.06 -0.49 -0.04 3.06 2.60 1leeA1 TYR 100 HB3 0.08 -0.04 -0.12 -0.04 2.98 2.86 1leeA1 TYR 100 HD2 0.04 0.05 -0.12 -0.04 7.15 7.07 1leeA1 TYR 100 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.74 1leeA1 LYS 101 H -0.70 0.17 0.13 -0.55 8.42 7.47 1leeA1 LYS 101 HA -0.09 0.29 1.02 -0.75 4.32 4.79 1leeA1 LYS 101 HB2 -0.28 -0.02 0.09 -0.04 1.87 1.61 1leeA1 LYS 101 HB3 -0.40 -0.02 0.18 -0.04 1.79 1.50 1leeA1 LYS 101 HG2 -0.26 0.08 0.02 -0.04 1.46 1.26 1leeA1 LYS 101 HG3 -0.28 -0.03 -0.02 -0.04 1.46 1.10 1leeA1 LYS 101 HD2 -0.62 -0.00 -0.03 -0.04 1.69 1.00 1leeA1 LYS 101 HD3 -1.62 -0.04 -0.05 -0.04 1.68 -0.07 1leeA1 LYS 101 HE2 -0.35 -0.03 -0.04 -0.04 2.99 2.53 1leeA1 LYS 101 HE3 -0.32 0.01 -0.02 -0.04 2.99 2.61 1leeA1 PHE 102 H -0.29 0.52 0.31 -0.55 8.34 8.33 1leeA1 PHE 102 HA 0.20 0.14 0.81 -0.75 4.62 5.02 1leeA1 PHE 102 HB2 0.08 0.02 -0.14 -0.04 3.15 3.08 1leeA1 PHE 102 HB3 0.13 -0.01 -0.20 -0.04 3.06 2.95 1leeA1 PHE 102 HD2 0.01 0.14 -0.36 -0.04 7.28 7.03 1leeA1 PHE 102 HE2 -0.17 -0.05 -0.32 -0.04 7.38 6.80 1leeA1 PHE 102 HZ -0.45 -0.06 -0.26 -0.04 7.32 6.51 1leeA1 ILE 103 H 0.32 0.69 0.33 -0.55 8.25 9.04 1leeA1 ILE 103 HA -0.24 0.21 0.89 -0.75 4.18 4.28 1leeA1 ILE 103 HB 0.11 -0.04 0.08 -0.04 1.89 2.01 1leeA1 ILE 103 HG12 -0.26 -0.04 -0.18 -0.04 1.49 0.97 1leeA1 ILE 103 HG13 -0.79 0.03 -0.21 -0.04 1.21 0.19 1leeA1 ILE 103 HG23 -0.29 -0.02 -0.39 -0.04 0.93 0.19 1leeA1 ILE 103 HD13 0.19 -0.02 -0.13 -0.04 0.88 0.88 1leeA1 GLU 104 H -0.37 0.68 0.25 -0.55 8.60 8.62 1leeA1 GLU 104 HA 0.09 0.23 0.72 -0.75 4.29 4.57 1leeA1 GLU 104 HB2 -0.18 -0.01 0.01 -0.04 2.09 1.87 1leeA1 GLU 104 HB3 -1.09 -0.01 0.16 -0.04 1.99 1.00 1leeA1 GLU 104 HG2 -0.16 -0.04 -0.09 -0.04 2.34 2.01 1leeA1 GLU 104 HG3 0.24 0.08 -0.01 -0.04 2.34 2.60 1leeA1 VAL 105 H 0.07 0.68 0.16 -0.55 8.24 8.60 1leeA1 VAL 105 HA -0.19 0.13 0.66 -0.75 4.13 3.97 1leeA1 VAL 105 HB 0.15 0.09 -0.14 -0.04 2.12 2.18 1leeA1 VAL 105 HG13 -0.19 -0.00 -0.29 -0.04 0.97 0.44 1leeA1 VAL 105 HG23 -0.58 -0.01 -0.28 -0.04 0.95 0.03 1leeA1 ILE 106 H -0.08 0.47 0.51 -0.55 8.25 8.60 1leeA1 ILE 106 HA 0.04 0.16 0.90 -0.75 4.18 4.53 1leeA1 ILE 106 HB 0.08 0.10 0.15 -0.04 1.89 2.18 1leeA1 ILE 106 HG12 0.04 -0.03 0.23 -0.04 1.49 1.70 1leeA1 ILE 106 HG13 0.03 -0.00 0.00 -0.04 1.21 1.20 1leeA1 ILE 106 HG23 0.14 -0.02 -0.21 -0.04 0.93 0.80 1leeA1 ILE 106 HD13 0.18 0.01 -0.00 -0.04 0.88 1.03 1leeA1 ASP 107 H -0.07 0.48 0.27 -0.55 8.40 8.53 1leeA1 ASP 107 HA 0.00 0.07 0.99 -0.75 4.63 4.94 1leeA1 ASP 107 HB2 -0.01 0.11 -0.08 -0.04 2.71 2.69 1leeA1 ASP 107 HB3 -0.05 0.01 0.15 -0.04 2.70 2.77 1leeA1 THR 108 H 0.02 0.16 0.14 -0.55 8.28 8.04 1leeA1 THR 108 HA -0.09 0.29 0.94 -0.75 4.39 4.78 1leeA1 THR 108 HB -0.02 0.08 0.09 -0.04 4.32 4.43 1leeA1 THR 108 HG23 -0.08 0.04 -0.24 -0.04 1.22 0.90 1leeA1 ASN 109 H 0.01 0.11 -0.00 -0.55 8.53 8.10 1leeA1 ASN 109 HA 0.05 0.06 0.44 -0.75 4.76 4.55 1leeA1 ASN 109 HB2 0.01 0.00 0.11 -0.04 2.88 2.96 1leeA1 ASN 109 HB3 0.02 0.12 0.05 -0.04 2.79 2.93 1leeA1 ASN 109 HD21 0.02 0.04 0.06 -0.04 7.03 7.10 1leeA1 ASN 109 HD22 0.01 0.05 0.06 -0.04 7.74 7.81 1leeA1 GLY 110 H 0.01 0.07 -0.24 -0.55 8.43 7.72 1leeA1 GLY 110 HA2 0.04 0.15 0.49 -0.51 4.01 4.19 1leeA1 GLY 110 HA3 0.01 0.01 0.33 -0.51 4.01 3.86 1leeA1 PHE 111 H 0.16 0.35 -0.65 -0.55 8.34 7.64 1leeA1 PHE 111 HA 0.04 0.17 0.76 -0.75 4.62 4.83 1leeA1 PHE 111 HB2 -0.08 0.12 -0.27 -0.04 3.15 2.89 1leeA1 PHE 111 HB3 -0.06 0.01 -0.00 -0.04 3.06 2.97 1leeA1 PHE 111 HD2 -0.06 0.06 -0.04 -0.04 7.28 7.20 1leeA1 PHE 111 HE2 0.39 0.05 -0.20 -0.04 7.38 7.58 1leeA1 PHE 111 HZ 0.33 0.01 -0.15 -0.04 7.32 7.47 1leeA1 GLU 112 H 0.09 0.39 0.03 -0.55 8.60 8.56 1leeA1 GLU 112 HA -0.03 -0.06 0.94 -0.75 4.29 4.38 1leeA1 GLU 112 HB2 0.05 0.10 0.16 -0.04 2.09 2.36 1leeA1 GLU 112 HB3 0.01 0.07 0.00 -0.04 1.99 2.03 1leeA1 GLU 112 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 1leeA1 GLU 112 HG3 0.12 0.06 -0.17 -0.04 2.34 2.32 1leeA1 PRO 113 HA -0.03 -0.04 0.32 -0.51 4.44 4.18 1leeA1 PRO 113 HB2 -0.03 0.07 0.04 -0.04 2.28 2.32 1leeA1 PRO 113 HB3 -0.02 0.03 0.09 -0.04 2.02 2.09 1leeA1 PRO 113 HG2 -0.01 0.06 -0.05 -0.04 2.03 1.99 1leeA1 PRO 113 HG3 0.00 0.05 0.05 -0.04 2.03 2.10 1leeA1 PRO 113 HD2 0.01 0.18 0.31 -0.04 3.68 4.14 1leeA1 PRO 113 HD3 0.01 0.08 0.23 -0.04 3.65 3.92 1leeA1 THR 114 H -0.09 0.16 -0.12 -0.55 8.28 7.68 1leeA1 THR 114 HA -0.13 0.09 0.37 -0.75 4.39 3.97 1leeA1 THR 114 HB -0.53 0.16 0.13 -0.04 4.32 4.03 1leeA1 THR 114 HG23 -0.23 -0.00 -0.14 -0.04 1.22 0.81 1leeA1 TYR 115 H -0.34 0.80 0.20 -0.55 8.29 8.40 1leeA1 TYR 115 HA -0.50 0.07 0.23 -0.75 4.56 3.61 1leeA1 TYR 115 HB2 -0.25 0.07 0.04 -0.04 3.06 2.87 1leeA1 TYR 115 HB3 -0.09 -0.16 -0.04 -0.04 2.98 2.64 1leeA1 TYR 115 HD2 -0.06 -0.15 -0.13 -0.04 7.15 6.76 1leeA1 TYR 115 HE2 0.09 -0.01 -0.26 -0.04 6.85 6.64 1leeA1 THR 116 H -0.10 -0.05 -0.43 -0.55 8.28 7.15 1leeA1 THR 116 HA -0.22 0.09 0.37 -0.75 4.39 3.88 1leeA1 THR 116 HB -0.08 0.17 0.07 -0.04 4.32 4.44 1leeA1 THR 116 HG23 -0.08 0.02 -0.07 -0.04 1.22 1.04 1leeA1 ALA 117 H -0.17 0.41 -0.26 -0.55 8.40 7.84 1leeA1 ALA 117 HA -0.15 0.11 0.71 -0.75 4.34 4.26 1leeA1 ALA 117 HB3 -0.09 -0.04 0.12 -0.04 1.41 1.37 1leeA1 SER 118 H -0.36 0.51 -0.42 -0.55 8.46 7.64 1leeA1 SER 118 HA -0.28 0.06 0.84 -0.75 4.49 4.36 1leeA1 SER 118 HB2 -0.78 0.23 0.09 -0.04 3.95 3.45 1leeA1 SER 118 HB3 -1.19 -0.21 0.01 -0.04 3.93 2.49 1leeA1 THR 119 H -0.36 0.07 0.10 -0.55 8.28 7.54 1leeA1 THR 119 HA -0.32 0.28 0.83 -0.75 4.39 4.44 1leeA1 THR 119 HB -0.26 0.00 0.11 -0.04 4.32 4.13 1leeA1 THR 119 HG23 -0.25 0.01 -0.08 -0.04 1.22 0.86 1leeA1 PHE 120 H -0.47 -0.01 -0.13 -0.55 8.34 7.18 1leeA1 PHE 120 HA -0.34 0.05 0.51 -0.75 4.62 4.09 1leeA1 PHE 120 HB2 -0.18 0.03 -0.12 -0.04 3.15 2.84 1leeA1 PHE 120 HB3 -0.42 -0.03 -0.13 -0.04 3.06 2.44 1leeA1 PHE 120 HD2 -0.04 -0.00 -0.35 -0.04 7.28 6.85 1leeA1 PHE 120 HE2 0.27 -0.01 -0.19 -0.04 7.38 7.41 1leeA1 PHE 120 HZ 0.46 -0.03 -0.16 -0.04 7.32 7.56 1leeA1 ASP 121 H -0.09 0.74 0.42 -0.55 8.40 8.92 1leeA1 ASP 121 HA 0.04 0.18 0.75 -0.75 4.63 4.84 1leeA1 ASP 121 HB2 -0.22 -0.02 0.29 -0.04 2.71 2.72 1leeA1 ASP 121 HB3 0.10 0.07 0.13 -0.04 2.70 2.96 1leeA1 GLY 122 H -0.43 0.37 0.33 -0.55 8.43 8.16 1leeA1 GLY 122 HA2 -1.42 0.13 0.59 -0.51 4.01 2.80 1leeA1 GLY 122 HA3 -0.93 0.25 0.39 -0.51 4.01 3.20 1leeA1 ILE 123 H -1.57 0.24 0.21 -0.55 8.25 6.58 1leeA1 ILE 123 HA -0.19 0.10 1.10 -0.75 4.18 4.44 1leeA1 ILE 123 HB -0.04 -0.04 0.05 -0.04 1.89 1.81 1leeA1 ILE 123 HG12 -0.46 0.04 -0.07 -0.04 1.49 0.95 1leeA1 ILE 123 HG13 -0.40 -0.05 -0.49 -0.04 1.21 0.23 1leeA1 ILE 123 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.73 1leeA1 ILE 123 HD13 -0.17 0.00 -0.12 -0.04 0.88 0.55 1leeA1 LEU 124 H -0.08 0.67 0.20 -0.55 8.37 8.61 1leeA1 LEU 124 HA -0.20 0.10 0.88 -0.75 4.35 4.38 1leeA1 LEU 124 HB2 -0.90 0.00 -0.11 -0.04 1.64 0.59 1leeA1 LEU 124 HB3 -0.28 -0.05 0.06 -0.04 1.64 1.33 1leeA1 LEU 124 HG -0.37 0.01 -0.06 -0.04 1.64 1.17 1leeA1 LEU 124 HD13 -0.60 0.00 -0.15 -0.04 0.93 0.14 1leeA1 LEU 124 HD23 -0.24 0.02 -0.30 -0.04 0.89 0.33 1leeA1 GLY 125 H 0.02 0.47 -0.11 -0.55 8.43 8.26 1leeA1 GLY 125 HA2 0.06 0.13 0.50 -0.51 4.01 4.19 1leeA1 GLY 125 HA3 0.09 -0.17 -0.02 -0.51 4.01 3.40 1leeA1 LEU 126 H 0.09 0.54 0.13 -0.55 8.37 8.58 1leeA1 LEU 126 HA 0.02 0.07 0.60 -0.75 4.35 4.29 1leeA1 LEU 126 HB2 -0.10 -0.08 -0.26 -0.04 1.64 1.16 1leeA1 LEU 126 HB3 -0.60 -0.01 0.10 -0.04 1.64 1.08 1leeA1 LEU 126 HG -0.21 0.08 -0.62 -0.04 1.64 0.86 1leeA1 LEU 126 HD13 -0.33 -0.02 -0.25 -0.04 0.93 0.30 1leeA1 LEU 126 HD23 -0.54 -0.01 -0.06 -0.04 0.89 0.24 1leeA1 GLY 127 H 0.18 0.29 0.12 -0.55 8.43 8.47 1leeA1 GLY 127 HA2 0.45 0.14 0.81 -0.51 4.01 4.91 1leeA1 GLY 127 HA3 0.18 0.03 0.33 -0.51 4.01 4.04 1leeA1 TRP 128 H 0.20 0.61 0.17 -0.55 7.97 8.39 1leeA1 TRP 128 HA 0.12 0.14 0.73 -0.75 4.62 4.85 1leeA1 TRP 128 HB2 -0.19 0.13 -0.17 -0.04 3.23 2.96 1leeA1 TRP 128 HB3 -0.08 -0.07 -0.02 -0.04 3.23 3.02 1leeA1 TRP 128 HD1 -0.98 0.08 -0.29 -0.04 7.22 5.98 1leeA1 TRP 128 HE1 -2.94 0.01 -0.16 -0.04 10.20 7.06 1leeA1 TRP 128 HE3 0.01 -0.05 0.05 -0.04 7.59 7.57 1leeA1 TRP 128 HZ2 -0.40 0.02 -0.05 -0.04 7.44 6.97 1leeA1 TRP 128 HZ3 -0.03 0.05 0.06 -0.04 7.13 7.17 1leeA1 TRP 128 HH2 -0.71 0.24 0.17 -0.04 7.19 6.85 1leeA1 LYS 129 H 0.20 0.15 0.15 -0.55 8.42 8.36 1leeA1 LYS 129 HA 0.06 0.28 0.37 -0.75 4.32 4.27 1leeA1 LYS 129 HB2 0.04 -0.02 0.14 -0.04 1.87 1.99 1leeA1 LYS 129 HB3 0.13 -0.06 0.10 -0.04 1.79 1.92 1leeA1 LYS 129 HG2 0.03 -0.06 -0.43 -0.04 1.46 0.95 1leeA1 LYS 129 HG3 0.01 0.07 -0.55 -0.04 1.46 0.94 1leeA1 LYS 129 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.62 1leeA1 LYS 129 HD3 0.05 -0.03 -0.10 -0.04 1.68 1.56 1leeA1 LYS 129 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1leeA1 LYS 129 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.87 1leeA1 ASP 130 H 0.14 0.12 -0.16 -0.55 8.40 7.95 1leeA1 ASP 130 HA 0.02 0.12 0.57 -0.75 4.63 4.58 1leeA1 ASP 130 HB2 0.02 0.13 0.10 -0.04 2.71 2.93 1leeA1 ASP 130 HB3 -0.01 0.00 0.05 -0.04 2.70 2.70 1leeA1 LEU 131 H 0.05 0.43 -0.50 -0.55 8.37 7.80 1leeA1 LEU 131 HA -0.09 0.08 0.57 -0.75 4.35 4.15 1leeA1 LEU 131 HB2 -0.14 -0.05 -0.12 -0.04 1.64 1.29 1leeA1 LEU 131 HB3 -0.02 0.17 -0.10 -0.04 1.64 1.65 1leeA1 LEU 131 HG -0.13 -0.13 -0.13 -0.04 1.64 1.21 1leeA1 LEU 131 HD13 -0.52 0.00 -0.07 -0.04 0.93 0.30 1leeA1 LEU 131 HD23 -0.29 0.01 -0.32 -0.04 0.89 0.24 1leeA1 SER 132 H 0.02 0.43 -0.39 -0.55 8.46 7.98 1leeA1 SER 132 HA 0.02 0.03 0.60 -0.75 4.49 4.39 1leeA1 SER 132 HB2 0.07 0.04 0.02 -0.04 3.95 4.03 1leeA1 SER 132 HB3 0.05 0.08 0.05 -0.04 3.93 4.07 1leeA1 ILE 133 H 0.06 0.10 0.07 -0.55 8.25 7.92 1leeA1 ILE 133 HA 0.03 0.17 0.80 -0.75 4.18 4.43 1leeA1 ILE 133 HB 0.07 -0.05 0.09 -0.04 1.89 1.96 1leeA1 ILE 133 HG12 -0.04 0.08 0.01 -0.04 1.49 1.50 1leeA1 ILE 133 HG13 -0.05 -0.04 0.00 -0.04 1.21 1.08 1leeA1 ILE 133 HG23 0.07 0.01 -0.04 -0.04 0.93 0.92 1leeA1 ILE 133 HD13 -0.13 -0.02 0.05 -0.04 0.88 0.74 1leeA1 GLY 134 H 0.05 0.21 0.05 -0.55 8.43 8.19 1leeA1 GLY 134 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 1leeA1 GLY 134 HA3 -0.08 0.17 0.44 -0.51 4.01 4.03 1leeA1 SER 135 H -0.00 0.18 -0.51 -0.55 8.46 7.58 1leeA1 SER 135 HA -0.01 0.15 0.17 -0.75 4.49 4.04 1leeA1 SER 135 HB2 -0.03 -0.09 -0.43 -0.04 3.95 3.36 1leeA1 SER 135 HB3 -0.05 0.07 0.17 -0.04 3.93 4.08 1leeA1 VAL 136 H -0.04 0.08 -0.28 -0.55 8.24 7.45 1leeA1 VAL 136 HA -0.14 0.06 0.49 -0.75 4.13 3.79 1leeA1 VAL 136 HB -0.02 0.02 0.05 -0.04 2.12 2.13 1leeA1 VAL 136 HG13 -0.35 0.07 -0.01 -0.04 0.97 0.64 1leeA1 VAL 136 HG23 -0.18 0.01 -0.06 -0.04 0.95 0.67 1leeA1 ASP 137 H -0.08 0.11 0.17 -0.55 8.40 8.06 1leeA1 ASP 137 HA -0.02 0.03 0.53 -0.75 4.63 4.42 1leeA1 ASP 137 HB2 -0.03 -0.01 0.16 -0.04 2.71 2.78 1leeA1 ASP 137 HB3 -0.03 0.04 -0.05 -0.04 2.70 2.62 1leeA1 PRO 138 HA 0.04 0.12 0.30 -0.51 4.44 4.39 1leeA1 PRO 138 HB2 -0.54 -0.23 0.03 -0.04 2.28 1.50 1leeA1 PRO 138 HB3 -0.09 0.14 0.05 -0.04 2.02 2.07 1leeA1 PRO 138 HG2 -0.35 -0.03 0.12 -0.04 2.03 1.73 1leeA1 PRO 138 HG3 -0.03 0.21 -0.02 -0.04 2.03 2.15 1leeA1 PRO 138 HD2 -0.17 0.05 0.21 -0.04 3.68 3.73 1leeA1 PRO 138 HD3 -0.03 0.17 0.28 -0.04 3.65 4.03 1leeA1 ILE 139 H -0.07 0.22 0.10 -0.55 8.25 7.95 1leeA1 ILE 139 HA -0.21 0.18 0.40 -0.75 4.18 3.80 1leeA1 ILE 139 HB -0.23 -0.05 0.06 -0.04 1.89 1.63 1leeA1 ILE 139 HG12 -1.33 0.05 -0.02 -0.04 1.49 0.15 1leeA1 ILE 139 HG13 -0.33 0.03 0.02 -0.04 1.21 0.88 1leeA1 ILE 139 HG23 -0.30 0.01 -0.18 -0.04 0.93 0.43 1leeA1 ILE 139 HD13 -0.44 0.01 -0.10 -0.04 0.88 0.31 1leeA1 VAL 140 H -0.08 0.13 -0.10 -0.55 8.24 7.64 1leeA1 VAL 140 HA -0.03 0.10 0.36 -0.75 4.13 3.80 1leeA1 VAL 140 HB 0.26 0.02 -0.05 -0.04 2.12 2.31 1leeA1 VAL 140 HG13 0.21 0.00 -0.19 -0.04 0.97 0.95 1leeA1 VAL 140 HG23 0.08 0.01 -0.04 -0.04 0.95 0.97 1leeA1 VAL 141 H -0.34 0.10 -0.45 -0.55 8.24 7.00 1leeA1 VAL 141 HA -0.23 0.04 0.39 -0.75 4.13 3.58 1leeA1 VAL 141 HB -0.28 0.14 0.01 -0.04 2.12 1.95 1leeA1 VAL 141 HG13 -0.13 0.01 -0.08 -0.04 0.97 0.73 1leeA1 VAL 141 HG23 -0.93 -0.02 0.01 -0.04 0.95 -0.03 1leeA1 GLU 142 H -0.09 0.39 -0.36 -0.55 8.60 8.00 1leeA1 GLU 142 HA -0.02 0.03 0.37 -0.75 4.29 3.92 1leeA1 GLU 142 HB2 -0.01 0.30 0.19 -0.04 2.09 2.53 1leeA1 GLU 142 HB3 0.04 -0.01 -0.07 -0.04 1.99 1.90 1leeA1 GLU 142 HG2 0.03 -0.05 -0.06 -0.04 2.34 2.22 1leeA1 GLU 142 HG3 0.23 0.04 -0.06 -0.04 2.34 2.51 1leeA1 LEU 143 H -0.05 0.52 -0.03 -0.55 8.37 8.26 1leeA1 LEU 143 HA -0.01 0.08 0.39 -0.75 4.35 4.06 1leeA1 LEU 143 HB2 -0.03 0.04 0.08 -0.04 1.64 1.69 1leeA1 LEU 143 HB3 -0.02 -0.03 -0.05 -0.04 1.64 1.49 1leeA1 LEU 143 HG -0.07 0.19 -0.04 -0.04 1.64 1.67 1leeA1 LEU 143 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 1leeA1 LEU 143 HD23 -0.04 0.00 -0.13 -0.04 0.89 0.68 1leeA1 LYS 144 H -0.03 0.36 -0.53 -0.55 8.42 7.67 1leeA1 LYS 144 HA 0.00 0.05 0.08 -0.75 4.32 3.69 1leeA1 LYS 144 HB2 -0.01 0.03 0.01 -0.04 1.87 1.86 1leeA1 LYS 144 HB3 -0.02 0.13 0.01 -0.04 1.79 1.87 1leeA1 LYS 144 HG2 0.02 0.15 -0.27 -0.04 1.46 1.32 1leeA1 LYS 144 HG3 0.03 -0.25 -0.14 -0.04 1.46 1.06 1leeA1 LYS 144 HD2 0.02 -0.03 -0.13 -0.04 1.69 1.51 1leeA1 LYS 144 HD3 0.01 0.04 -0.14 -0.04 1.68 1.56 1leeA1 LYS 144 HE2 0.03 -0.17 0.03 -0.04 2.99 2.84 1leeA1 LYS 144 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 1leeA1 ASN 145 H -0.02 0.37 -0.11 -0.55 8.53 8.23 1leeA1 ASN 145 HA -0.00 0.01 0.50 -0.75 4.76 4.51 1leeA1 ASN 145 HB2 -0.01 0.08 0.20 -0.04 2.88 3.12 1leeA1 ASN 145 HB3 -0.00 -0.05 0.08 -0.04 2.79 2.77 1leeA1 ASN 145 HD21 -0.02 -0.07 -0.04 -0.04 7.03 6.86 1leeA1 ASN 145 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.66 1leeA1 GLN 146 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1leeA1 GLN 146 HE22 0.04 -0.00 0.01 -0.04 7.69 7.69 1leeA1 GLN 146 H -0.00 0.49 -0.34 -0.55 8.47 8.07 1leeA1 GLN 146 HA 0.00 0.12 0.62 -0.75 4.36 4.35 1leeA1 GLN 146 HB2 0.00 -0.00 0.11 -0.04 2.15 2.21 1leeA1 GLN 146 HB3 0.01 -0.05 0.18 -0.04 2.02 2.12 1leeA1 GLN 146 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 1leeA1 GLN 146 HG3 0.00 0.01 -0.05 -0.04 2.39 2.31 1leeA1 ASN 147 H 0.00 0.41 -0.58 -0.55 8.53 7.81 1leeA1 ASN 147 HA 0.01 0.13 0.31 -0.75 4.76 4.45 1leeA1 ASN 147 HB2 0.01 0.11 -0.12 -0.04 2.88 2.83 1leeA1 ASN 147 HB3 0.01 -0.07 0.17 -0.04 2.79 2.86 1leeA1 ASN 147 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1leeA1 ASN 147 HD22 0.01 -0.01 -0.19 -0.04 7.74 7.51 1leeA1 LYS 148 H 0.00 0.50 -0.22 -0.55 8.42 8.16 1leeA1 LYS 148 HA 0.00 0.15 0.60 -0.75 4.32 4.32 1leeA1 LYS 148 HB2 -0.01 -0.12 -0.01 -0.04 1.87 1.70 1leeA1 LYS 148 HB3 -0.00 -0.06 0.09 -0.04 1.79 1.78 1leeA1 LYS 148 HG2 0.00 0.10 -0.05 -0.04 1.46 1.47 1leeA1 LYS 148 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 1leeA1 LYS 148 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 1leeA1 LYS 148 HD3 -0.00 -0.09 0.09 -0.04 1.68 1.63 1leeA1 LYS 148 HE2 0.01 0.07 0.13 -0.04 2.99 3.15 1leeA1 LYS 148 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 1leeA1 ILE 149 H 0.01 0.17 -0.29 -0.55 8.25 7.58 1leeA1 ILE 149 HA 0.01 0.21 0.77 -0.75 4.18 4.43 1leeA1 ILE 149 HB 0.03 -0.06 0.07 -0.04 1.89 1.89 1leeA1 ILE 149 HG12 0.00 -0.13 -0.36 -0.04 1.49 0.96 1leeA1 ILE 149 HG13 0.02 0.05 -0.36 -0.04 1.21 0.88 1leeA1 ILE 149 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1leeA1 ILE 149 HD13 0.03 0.06 0.03 -0.04 0.88 0.95 1leeA1 GLU 150 H 0.02 0.09 0.14 -0.55 8.60 8.31 1leeA1 GLU 150 HA 0.02 0.10 0.41 -0.75 4.29 4.07 1leeA1 GLU 150 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 1leeA1 GLU 150 HB3 0.03 0.11 0.25 -0.04 1.99 2.33 1leeA1 GLU 150 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 1leeA1 GLU 150 HG3 0.03 -0.06 -0.15 -0.04 2.34 2.12 1leeA1 ASN 151 H 0.04 0.28 0.20 -0.55 8.53 8.51 1leeA1 ASN 151 HA 0.04 0.22 0.92 -0.75 4.76 5.19 1leeA1 ASN 151 HB2 0.06 0.03 -0.06 -0.04 2.88 2.87 1leeA1 ASN 151 HB3 0.06 -0.09 -0.09 -0.04 2.79 2.63 1leeA1 ASN 151 HD21 0.03 0.04 -0.13 -0.04 7.03 6.93 1leeA1 ASN 151 HD22 0.04 0.01 -0.08 -0.04 7.74 7.67 1leeA1 ALA 152 H 0.07 0.19 0.05 -0.55 8.40 8.16 1leeA1 ALA 152 HA 0.08 0.21 0.62 -0.75 4.34 4.50 1leeA1 ALA 152 HB3 0.04 -0.00 0.12 -0.04 1.41 1.53 1leeA1 LEU 153 H 0.12 0.59 -0.10 -0.55 8.37 8.43 1leeA1 LEU 153 HA 0.07 0.18 0.75 -0.75 4.35 4.59 1leeA1 LEU 153 HB2 -0.07 0.10 -0.16 -0.04 1.64 1.47 1leeA1 LEU 153 HB3 0.05 -0.12 -0.16 -0.04 1.64 1.36 1leeA1 LEU 153 HG 0.06 -0.02 -0.35 -0.04 1.64 1.29 1leeA1 LEU 153 HD13 0.03 -0.02 -0.57 -0.04 0.93 0.32 1leeA1 LEU 153 HD23 0.06 -0.01 -0.23 -0.04 0.89 0.67 1leeA1 PHE 154 H -0.45 0.59 0.41 -0.55 8.34 8.33 1leeA1 PHE 154 HA -0.04 0.22 0.93 -0.75 4.62 4.98 1leeA1 PHE 154 HB2 -0.19 0.06 0.08 -0.04 3.15 3.06 1leeA1 PHE 154 HB3 -0.06 -0.08 0.02 -0.04 3.06 2.91 1leeA1 PHE 154 HD2 -0.15 -0.02 -0.19 -0.04 7.28 6.88 1leeA1 PHE 154 HE2 -0.42 0.02 -0.05 -0.04 7.38 6.89 1leeA1 PHE 154 HZ -0.74 0.12 0.05 -0.04 7.32 6.70 1leeA1 THR 155 H 0.06 0.55 0.38 -0.55 8.28 8.73 1leeA1 THR 155 HA -0.09 0.18 0.97 -0.75 4.39 4.69 1leeA1 THR 155 HB -0.46 0.18 0.13 -0.04 4.32 4.12 1leeA1 THR 155 HG23 0.03 -0.04 -0.27 -0.04 1.22 0.89 1leeA1 PHE 156 H -0.04 0.54 0.33 -0.55 8.34 8.62 1leeA1 PHE 156 HA 0.04 0.22 1.25 -0.75 4.62 5.38 1leeA1 PHE 156 HB2 0.13 -0.02 0.15 -0.04 3.15 3.37 1leeA1 PHE 156 HB3 -0.02 0.07 -0.03 -0.04 3.06 3.03 1leeA1 PHE 156 HD2 -0.07 0.03 -0.12 -0.04 7.28 7.09 1leeA1 PHE 156 HE2 -0.02 -0.03 -0.10 -0.04 7.38 7.19 1leeA1 PHE 156 HZ -0.06 -0.04 -0.15 -0.04 7.32 7.03 1leeA1 TYR 157 H 0.13 0.73 0.27 -0.55 8.29 8.87 1leeA1 TYR 157 HA 0.18 0.19 0.79 -0.75 4.56 4.96 1leeA1 TYR 157 HB2 -0.59 -0.06 0.06 -0.04 3.06 2.43 1leeA1 TYR 157 HB3 -0.31 -0.14 0.27 -0.04 2.98 2.76 1leeA1 TYR 157 HD2 0.18 -0.12 0.05 -0.04 7.15 7.23 1leeA1 TYR 157 HE2 0.14 0.02 0.01 -0.04 6.85 6.99 1leeA1 LEU 158 H -0.14 0.30 -0.07 -0.55 8.37 7.92 1leeA1 LEU 158 HA -0.41 -0.06 0.33 -0.75 4.35 3.46 1leeA1 LEU 158 HB2 -0.22 0.14 -0.04 -0.04 1.64 1.48 1leeA1 LEU 158 HB3 -0.39 0.04 -0.01 -0.04 1.64 1.24 1leeA1 LEU 158 HG -0.16 0.13 -0.16 -0.04 1.64 1.41 1leeA1 LEU 158 HD13 -0.15 0.00 -0.12 -0.04 0.93 0.62 1leeA1 LEU 158 HD23 -0.68 -0.07 -0.17 -0.04 0.89 -0.08 1leeA1 PRO 159 HA -0.28 0.23 0.22 -0.51 4.44 4.09 1leeA1 PRO 159 HB2 -0.11 -0.06 -0.00 -0.04 2.28 2.07 1leeA1 PRO 159 HB3 -0.13 -0.04 0.16 -0.04 2.02 1.98 1leeA1 PRO 159 HG2 -0.11 -0.00 -0.07 -0.04 2.03 1.81 1leeA1 PRO 159 HG3 -0.06 -0.04 -0.34 -0.04 2.03 1.56 1leeA1 PRO 159 HD2 -0.72 0.05 0.08 -0.04 3.68 3.06 1leeA1 PRO 159 HD3 -0.30 0.03 0.05 -0.04 3.65 3.39 1leeA1 VAL 160 H -0.68 0.51 0.17 -0.55 8.24 7.70 1leeA1 VAL 160 HA -0.16 0.16 0.77 -0.75 4.13 4.15 1leeA1 VAL 160 HB -0.58 -0.06 0.21 -0.04 2.12 1.65 1leeA1 VAL 160 HG13 -0.05 0.01 -0.01 -0.04 0.97 0.89 1leeA1 VAL 160 HG23 -0.13 0.05 -0.11 -0.04 0.95 0.73 1leeA1 HIS 161 H 0.02 0.15 -0.01 -0.55 8.41 8.02 1leeA1 HIS 161 HA -0.08 -0.05 0.36 -0.75 4.63 4.12 1leeA1 HIS 161 HB2 -0.08 -0.09 -0.01 -0.04 3.26 3.04 1leeA1 HIS 161 HB3 -0.07 0.12 -0.01 -0.04 3.20 3.20 1leeA1 HIS 161 HD2 -0.05 0.09 -0.14 -0.04 6.97 6.82 1leeA1 HIS 161 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 1leeA1 ASP 162 H -0.44 0.07 0.10 -0.55 8.40 7.58 1leeA1 ASP 162 HA -0.25 -0.03 0.37 -0.75 4.63 3.97 1leeA1 ASP 162 HB2 -0.26 -0.06 0.05 -0.04 2.71 2.40 1leeA1 ASP 162 HB3 -0.25 0.04 -0.46 -0.04 2.70 1.99 1leeA1 LYS 163 H -0.12 0.41 -0.98 -0.55 8.42 7.18 1leeA1 LYS 163 HA 0.01 0.10 0.81 -0.75 4.32 4.49 1leeA1 LYS 163 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.85 1leeA1 LYS 163 HB3 -0.11 0.02 0.23 -0.04 1.79 1.89 1leeA1 LYS 163 HG2 0.57 0.16 0.11 -0.04 1.46 2.26 1leeA1 LYS 163 HG3 0.17 -0.09 0.04 -0.04 1.46 1.54 1leeA1 LYS 163 HD2 0.11 -0.04 -0.00 -0.04 1.69 1.72 1leeA1 LYS 163 HD3 0.06 -0.08 0.02 -0.04 1.68 1.64 1leeA1 LYS 163 HE2 0.06 -0.09 0.03 -0.04 2.99 2.95 1leeA1 LYS 163 HE3 0.05 -0.01 0.04 -0.04 2.99 3.04 1leeA1 HIS 164 H -0.34 0.43 0.32 -0.55 8.41 8.28 1leeA1 HIS 164 HA 0.03 0.11 0.86 -0.75 4.63 4.88 1leeA1 HIS 164 HB2 0.14 -0.10 0.14 -0.04 3.26 3.41 1leeA1 HIS 164 HB3 0.08 0.04 -0.17 -0.04 3.20 3.10 1leeA1 HIS 164 HD2 0.04 -0.00 0.10 -0.04 6.97 7.06 1leeA1 HIS 164 HE1 -0.54 0.16 -0.10 -0.04 7.75 7.23 1leeA1 THR 165 H 0.18 0.09 0.17 -0.55 8.28 8.17 1leeA1 THR 165 HA -0.06 0.05 0.67 -0.75 4.39 4.30 1leeA1 THR 165 HB -0.38 0.20 0.02 -0.04 4.32 4.12 1leeA1 THR 165 HG23 -0.11 0.05 0.16 -0.04 1.22 1.28 1leeA1 GLY 166 H -0.23 0.25 0.33 -0.55 8.43 8.23 1leeA1 GLY 166 HA2 0.05 0.36 0.68 -0.51 4.01 4.59 1leeA1 GLY 166 HA3 -0.18 -0.03 0.24 -0.51 4.01 3.53 1leeA1 PHE 167 H 0.08 0.62 0.27 -0.55 8.34 8.76 1leeA1 PHE 167 HA 0.03 0.21 0.85 -0.75 4.62 4.96 1leeA1 PHE 167 HB2 -0.24 -0.02 -0.06 -0.04 3.15 2.79 1leeA1 PHE 167 HB3 0.00 -0.02 -0.16 -0.04 3.06 2.85 1leeA1 PHE 167 HD2 0.19 -0.01 -0.31 -0.04 7.28 7.11 1leeA1 PHE 167 HE2 0.14 -0.02 -0.10 -0.04 7.38 7.36 1leeA1 PHE 167 HZ 0.10 -0.02 -0.04 -0.04 7.32 7.31 1leeA1 LEU 168 H 0.06 0.67 0.30 -0.55 8.37 8.85 1leeA1 LEU 168 HA -0.44 0.28 0.95 -0.75 4.35 4.38 1leeA1 LEU 168 HB2 -0.43 -0.01 0.10 -0.04 1.64 1.25 1leeA1 LEU 168 HB3 -0.10 0.01 0.23 -0.04 1.64 1.74 1leeA1 LEU 168 HG -0.22 -0.03 -0.21 -0.04 1.64 1.13 1leeA1 LEU 168 HD13 -0.85 0.03 -0.06 -0.04 0.93 0.01 1leeA1 LEU 168 HD23 -0.22 -0.02 -0.07 -0.04 0.89 0.54 1leeA1 THR 169 H -0.06 0.52 0.16 -0.55 8.28 8.36 1leeA1 THR 169 HA 0.05 0.27 1.04 -0.75 4.39 5.00 1leeA1 THR 169 HB 0.17 -0.04 0.12 -0.04 4.32 4.53 1leeA1 THR 169 HG23 0.13 -0.01 -0.23 -0.04 1.22 1.06 1leeA1 ILE 170 H 0.03 0.69 0.31 -0.55 8.25 8.73 1leeA1 ILE 170 HA 0.10 0.12 1.08 -0.75 4.18 4.72 1leeA1 ILE 170 HB 0.00 -0.02 0.19 -0.04 1.89 2.03 1leeA1 ILE 170 HG12 -0.06 -0.04 -0.05 -0.04 1.49 1.31 1leeA1 ILE 170 HG13 -0.05 0.07 -0.06 -0.04 1.21 1.12 1leeA1 ILE 170 HG23 0.03 -0.00 -0.04 -0.04 0.93 0.87 1leeA1 ILE 170 HD13 -0.10 -0.00 -0.07 -0.04 0.88 0.67 1leeA1 GLY 171 H 0.09 0.70 0.35 -0.55 8.43 9.03 1leeA1 GLY 171 HA2 0.05 0.13 0.53 -0.51 4.01 4.21 1leeA1 GLY 171 HA3 0.04 0.10 0.91 -0.51 4.01 4.55 1leeA1 GLY 172 H 0.08 0.29 -0.31 -0.55 8.43 7.94 1leeA1 GLY 172 HA2 0.07 0.06 0.43 -0.51 4.01 4.06 1leeA1 GLY 172 HA3 0.06 0.16 0.16 -0.51 4.01 3.88 1leeA1 ILE 173 H 0.10 0.22 0.03 -0.55 8.25 8.05 1leeA1 ILE 173 HA 0.26 0.13 0.70 -0.75 4.18 4.52 1leeA1 ILE 173 HB 0.16 0.02 -0.00 -0.04 1.89 2.02 1leeA1 ILE 173 HG12 0.12 0.03 -0.31 -0.04 1.49 1.28 1leeA1 ILE 173 HG13 0.11 -0.08 -0.19 -0.04 1.21 1.00 1leeA1 ILE 173 HG23 0.33 0.01 -0.34 -0.04 0.93 0.89 1leeA1 ILE 173 HD13 0.13 0.01 -0.16 -0.04 0.88 0.82 1leeA1 GLU 174 H 0.31 0.21 0.04 -0.55 8.60 8.61 1leeA1 GLU 174 HA -0.04 0.21 0.96 -0.75 4.29 4.66 1leeA1 GLU 174 HB2 -0.29 0.02 0.05 -0.04 2.09 1.83 1leeA1 GLU 174 HB3 -0.42 -0.06 0.02 -0.04 1.99 1.49 1leeA1 GLU 174 HG2 -0.05 0.07 -0.29 -0.04 2.34 2.03 1leeA1 GLU 174 HG3 0.09 -0.01 -0.36 -0.04 2.34 2.03 1leeA1 GLU 175 H -0.13 0.23 0.14 -0.55 8.60 8.30 1leeA1 GLU 175 HA -0.38 0.13 0.50 -0.75 4.29 3.78 1leeA1 GLU 175 HB2 -0.19 -0.03 0.10 -0.04 2.09 1.93 1leeA1 GLU 175 HB3 -0.32 0.08 0.04 -0.04 1.99 1.75 1leeA1 GLU 175 HG2 -0.18 0.04 -0.03 -0.04 2.34 2.12 1leeA1 GLU 175 HG3 -0.03 0.01 0.00 -0.04 2.34 2.29 1leeA1 ARG 176 H -0.45 0.01 -0.26 -0.55 8.46 7.21 1leeA1 ARG 176 HA -0.35 0.08 0.30 -0.75 4.34 3.62 1leeA1 ARG 176 HB2 -0.47 0.03 0.03 -0.04 1.90 1.45 1leeA1 ARG 176 HB3 -0.44 -0.03 0.05 -0.04 1.80 1.34 1leeA1 ARG 176 HG2 -1.29 -0.16 -0.12 -0.04 1.67 0.06 1leeA1 ARG 176 HG3 -1.88 0.10 -0.26 -0.04 1.67 -0.42 1leeA1 ARG 176 HD2 -0.52 -0.01 -0.04 -0.04 3.22 2.61 1leeA1 ARG 176 HD3 -0.95 -0.01 -0.08 -0.04 3.22 2.14 1leeA1 PHE 177 H -0.57 0.20 -0.63 -0.55 8.34 6.79 1leeA1 PHE 177 HA -0.64 0.20 0.59 -0.75 4.62 4.01 1leeA1 PHE 177 HB2 -1.13 0.07 -0.04 -0.04 3.15 2.00 1leeA1 PHE 177 HB3 -0.58 0.00 0.04 -0.04 3.06 2.49 1leeA1 PHE 177 HD2 -0.72 0.07 -0.08 -0.04 7.28 6.52 1leeA1 PHE 177 HE2 -0.12 -0.01 -0.11 -0.04 7.38 7.11 1leeA1 PHE 177 HZ -0.35 -0.01 -0.12 -0.04 7.32 6.80 1leeA1 TYR 178 H -0.26 0.36 -0.07 -0.55 8.29 7.77 1leeA1 TYR 178 HA -0.02 0.15 0.97 -0.75 4.56 4.91 1leeA1 TYR 178 HB2 0.09 0.13 -0.13 -0.04 3.06 3.12 1leeA1 TYR 178 HB3 -0.16 -0.10 -0.30 -0.04 2.98 2.37 1leeA1 TYR 178 HD2 -0.21 0.11 -0.30 -0.04 7.15 6.71 1leeA1 TYR 178 HE2 0.04 -0.04 -0.29 -0.04 6.85 6.52 1leeA1 GLU 179 H 0.17 0.72 0.24 -0.55 8.60 9.18 1leeA1 GLU 179 HA -0.10 0.12 0.83 -0.75 4.29 4.39 1leeA1 GLU 179 HB2 -0.00 -0.09 0.12 -0.04 2.09 2.07 1leeA1 GLU 179 HB3 -0.03 0.03 -0.05 -0.04 1.99 1.89 1leeA1 GLU 179 HG2 0.07 0.19 -0.10 -0.04 2.34 2.45 1leeA1 GLU 179 HG3 0.05 -0.05 -0.09 -0.04 2.34 2.21 1leeA1 GLY 180 H 0.01 0.05 0.13 -0.55 8.43 8.08 1leeA1 GLY 180 HA2 0.06 -0.03 0.35 -0.51 4.01 3.89 1leeA1 GLY 180 HA3 0.10 0.09 0.47 -0.51 4.01 4.16 1leeA1 PRO 181 HA 0.18 0.10 0.60 -0.51 4.44 4.81 1leeA1 PRO 181 HB2 0.10 0.05 -0.06 -0.04 2.28 2.32 1leeA1 PRO 181 HB3 0.09 0.00 0.08 -0.04 2.02 2.15 1leeA1 PRO 181 HG2 0.09 0.04 0.09 -0.04 2.03 2.22 1leeA1 PRO 181 HG3 0.07 0.03 0.08 -0.04 2.03 2.17 1leeA1 PRO 181 HD2 0.10 0.10 0.27 -0.04 3.68 4.10 1leeA1 PRO 181 HD3 0.07 0.07 0.16 -0.04 3.65 3.92 1leeA1 LEU 182 H 0.15 0.17 0.11 -0.55 8.37 8.25 1leeA1 LEU 182 HA -0.07 0.26 0.64 -0.75 4.35 4.42 1leeA1 LEU 182 HB2 -0.27 0.07 -0.14 -0.04 1.64 1.26 1leeA1 LEU 182 HB3 0.09 -0.04 0.08 -0.04 1.64 1.72 1leeA1 LEU 182 HG -0.23 -0.05 -0.36 -0.04 1.64 0.96 1leeA1 LEU 182 HD13 -0.39 0.01 -0.38 -0.04 0.93 0.14 1leeA1 LEU 182 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.64 1leeA1 THR 183 H -0.05 0.69 0.20 -0.55 8.28 8.57 1leeA1 THR 183 HA 0.10 0.15 0.87 -0.75 4.39 4.75 1leeA1 THR 183 HB 0.17 0.00 0.00 -0.04 4.32 4.45 1leeA1 THR 183 HG23 0.10 0.00 -0.28 -0.04 1.22 0.99 1leeA1 TYR 184 H 0.25 0.17 0.15 -0.55 8.29 8.31 1leeA1 TYR 184 HA -0.05 0.28 0.95 -0.75 4.56 4.98 1leeA1 TYR 184 HB2 0.00 -0.01 0.07 -0.04 3.06 3.08 1leeA1 TYR 184 HB3 -0.00 0.02 -0.17 -0.04 2.98 2.78 1leeA1 TYR 184 HD2 -0.01 0.02 -0.22 -0.04 7.15 6.90 1leeA1 TYR 184 HE2 -0.04 0.00 -0.22 -0.04 6.85 6.55 1leeA1 GLU 185 H -0.03 0.82 0.35 -0.55 8.60 9.20 1leeA1 GLU 185 HA 0.05 0.07 0.85 -0.75 4.29 4.51 1leeA1 GLU 185 HB2 -0.06 0.00 0.07 -0.04 2.09 2.06 1leeA1 GLU 185 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 1leeA1 GLU 185 HG2 -0.03 0.06 -0.32 -0.04 2.34 2.01 1leeA1 GLU 185 HG3 -0.02 -0.00 -0.16 -0.04 2.34 2.12 1leeA1 LYS 186 H 0.04 0.10 0.13 -0.55 8.42 8.14 1leeA1 LYS 186 HA 0.08 0.10 0.62 -0.75 4.32 4.37 1leeA1 LYS 186 HB2 -0.01 0.04 0.05 -0.04 1.87 1.91 1leeA1 LYS 186 HB3 0.02 0.10 0.13 -0.04 1.79 2.00 1leeA1 LYS 186 HG2 0.01 0.02 0.06 -0.04 1.46 1.52 1leeA1 LYS 186 HG3 0.04 -0.02 0.04 -0.04 1.46 1.49 1leeA1 LYS 186 HD2 0.01 -0.05 0.19 -0.04 1.69 1.80 1leeA1 LYS 186 HD3 0.00 0.01 0.10 -0.04 1.68 1.75 1leeA1 LYS 186 HE2 0.03 0.04 0.08 -0.04 2.99 3.10 1leeA1 LYS 186 HE3 0.05 -0.04 0.17 -0.04 2.99 3.14 1leeA1 LEU 187 H 0.09 0.71 0.47 -0.55 8.37 9.09 1leeA1 LEU 187 HA 0.02 0.10 0.46 -0.75 4.35 4.18 1leeA1 LEU 187 HB2 -0.06 0.09 0.06 -0.04 1.64 1.69 1leeA1 LEU 187 HB3 -0.21 0.02 0.01 -0.04 1.64 1.42 1leeA1 LEU 187 HG 0.27 -0.06 -0.41 -0.04 1.64 1.40 1leeA1 LEU 187 HD13 -0.47 0.03 -0.02 -0.04 0.93 0.43 1leeA1 LEU 187 HD23 0.30 -0.00 0.01 -0.04 0.89 1.15 1leeA1 ASN 188 H -0.12 0.57 0.41 -0.55 8.53 8.84 1leeA1 ASN 188 HA -0.22 0.19 0.88 -0.75 4.76 4.85 1leeA1 ASN 188 HB2 -0.36 -0.02 0.11 -0.04 2.88 2.57 1leeA1 ASN 188 HB3 -0.16 -0.02 0.08 -0.04 2.79 2.65 1leeA1 ASN 188 HD21 -0.06 -0.05 -0.33 -0.04 7.03 6.54 1leeA1 ASN 188 HD22 -0.09 -0.05 -0.36 -0.04 7.74 7.20 1leeA1 HIS 189 H -0.19 0.22 0.10 -0.55 8.41 8.00 1leeA1 HIS 189 HA -0.19 0.17 0.63 -0.75 4.63 4.49 1leeA1 HIS 189 HB2 -0.10 -0.09 -0.06 -0.04 3.26 2.98 1leeA1 HIS 189 HB3 -0.14 -0.02 -0.08 -0.04 3.20 2.92 1leeA1 HIS 189 HD2 -0.03 -0.07 -0.15 -0.04 6.97 6.68 1leeA1 HIS 189 HE1 -0.04 -0.02 -0.01 -0.04 7.75 7.64 1leeA1 ASP 190 H -0.25 0.21 0.02 -0.55 8.40 7.83 1leeA1 ASP 190 HA -1.69 0.18 0.75 -0.75 4.63 3.11 1leeA1 ASP 190 HB2 -0.33 -0.00 0.23 -0.04 2.71 2.57 1leeA1 ASP 190 HB3 -0.80 -0.05 0.17 -0.04 2.70 1.98 1leeA1 LEU 191 H -0.44 0.50 -0.28 -0.55 8.37 7.60 1leeA1 LEU 191 HA -0.08 0.08 0.59 -0.75 4.35 4.18 1leeA1 LEU 191 HB2 -0.02 -0.01 -0.02 -0.04 1.64 1.56 1leeA1 LEU 191 HB3 -0.10 0.00 0.01 -0.04 1.64 1.52 1leeA1 LEU 191 HG -0.10 0.05 -0.27 -0.04 1.64 1.28 1leeA1 LEU 191 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.77 1leeA1 LEU 191 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.59 1leeA1 TYR 192 H 0.09 0.11 0.09 -0.55 8.29 8.03 1leeA1 TYR 192 HA 0.11 0.16 0.65 -0.75 4.56 4.73 1leeA1 TYR 192 HB2 0.05 -0.03 -0.06 -0.04 3.06 2.98 1leeA1 TYR 192 HB3 0.13 0.01 -0.10 -0.04 2.98 2.98 1leeA1 TYR 192 HD2 0.10 -0.02 -0.01 -0.04 7.15 7.18 1leeA1 TYR 192 HE2 0.10 0.09 -0.01 -0.04 6.85 6.99 1leeA1 TRP 193 H 0.59 0.26 0.08 -0.55 7.97 8.35 1leeA1 TRP 193 HA 0.26 0.15 0.63 -0.75 4.62 4.91 1leeA1 TRP 193 HB2 0.32 0.09 0.30 -0.04 3.23 3.89 1leeA1 TRP 193 HB3 0.31 0.03 0.15 -0.04 3.23 3.69 1leeA1 TRP 193 HD1 0.20 0.18 0.19 -0.04 7.22 7.75 1leeA1 TRP 193 HE1 0.12 0.67 0.38 -0.04 10.20 11.34 1leeA1 TRP 193 HE3 0.24 0.03 -0.10 -0.04 7.59 7.72 1leeA1 TRP 193 HZ2 -1.43 0.01 -0.14 -0.04 7.44 5.84 1leeA1 TRP 193 HZ3 0.15 0.10 -0.15 -0.04 7.13 7.18 1leeA1 TRP 193 HH2 -1.08 -0.09 -0.50 -0.04 7.19 5.48 1leeA1 GLN 194 HE21 0.21 0.03 -0.08 -0.04 6.97 7.09 1leeA1 GLN 194 HE22 0.08 0.05 -0.10 -0.04 7.69 7.68 1leeA1 GLN 194 H 0.12 0.42 0.01 -0.55 8.47 8.47 1leeA1 GLN 194 HA 0.04 0.39 0.99 -0.75 4.36 5.02 1leeA1 GLN 194 HB2 -0.00 0.04 -0.09 -0.04 2.15 2.06 1leeA1 GLN 194 HB3 0.05 -0.06 -0.14 -0.04 2.02 1.82 1leeA1 GLN 194 HG2 0.09 0.21 -0.00 -0.04 2.40 2.66 1leeA1 GLN 194 HG3 0.01 -0.14 0.19 -0.04 2.39 2.41 1leeA1 ILE 195 H -0.06 0.60 0.37 -0.55 8.25 8.61 1leeA1 ILE 195 HA -0.05 0.19 0.88 -0.75 4.18 4.45 1leeA1 ILE 195 HB -0.04 0.01 -0.05 -0.04 1.89 1.77 1leeA1 ILE 195 HG12 -0.11 0.06 0.06 -0.04 1.49 1.46 1leeA1 ILE 195 HG13 -0.11 -0.02 -0.29 -0.04 1.21 0.76 1leeA1 ILE 195 HG23 0.00 0.03 -0.46 -0.04 0.93 0.46 1leeA1 ILE 195 HD13 -0.18 -0.00 -0.15 -0.04 0.88 0.51 1leeA1 THR 196 H -0.04 0.21 0.13 -0.55 8.28 8.02 1leeA1 THR 196 HA -0.04 0.34 0.86 -0.75 4.39 4.80 1leeA1 THR 196 HB -0.03 -0.03 0.18 -0.04 4.32 4.39 1leeA1 THR 196 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 1leeA1 LEU 197 H -0.03 0.66 0.22 -0.55 8.37 8.68 1leeA1 LEU 197 HA 0.02 0.24 0.82 -0.75 4.35 4.67 1leeA1 LEU 197 HB2 0.00 -0.00 -0.08 -0.04 1.64 1.52 1leeA1 LEU 197 HB3 0.12 -0.05 -0.04 -0.04 1.64 1.62 1leeA1 LEU 197 HG -0.03 -0.07 -0.61 -0.04 1.64 0.89 1leeA1 LEU 197 HD13 -0.08 -0.00 -0.20 -0.04 0.93 0.61 1leeA1 LEU 197 HD23 0.14 0.02 -0.25 -0.04 0.89 0.76 1leeA1 ASP 198 H 0.03 0.65 0.39 -0.55 8.40 8.92 1leeA1 ASP 198 HA 0.02 -0.05 0.90 -0.75 4.63 4.75 1leeA1 ASP 198 HB2 0.01 0.01 0.18 -0.04 2.71 2.88 1leeA1 ASP 198 HB3 0.03 0.06 0.03 -0.04 2.70 2.78 1leeA1 ALA 199 H -0.00 0.63 0.40 -0.55 8.40 8.88 1leeA1 ALA 199 HA -0.27 0.29 1.10 -0.75 4.34 4.70 1leeA1 ALA 199 HB3 -0.61 -0.01 0.04 -0.04 1.41 0.78 1leeA1 HIS 200 H -0.22 0.72 0.37 -0.55 8.41 8.75 1leeA1 HIS 200 HA 0.11 0.26 1.02 -0.75 4.63 5.26 1leeA1 HIS 200 HB2 -0.01 -0.05 -0.21 -0.04 3.26 2.95 1leeA1 HIS 200 HB3 -0.06 -0.01 -0.01 -0.04 3.20 3.07 1leeA1 HIS 200 HD2 -0.01 -0.02 -0.44 -0.04 6.97 6.45 1leeA1 HIS 200 HE1 -0.05 -0.04 -0.02 -0.04 7.75 7.60 1leeA1 VAL 201 H -0.65 0.54 0.07 -0.55 8.24 7.66 1leeA1 VAL 201 HA -0.45 0.29 0.75 -0.75 4.13 3.96 1leeA1 VAL 201 HB -0.38 -0.06 0.11 -0.04 2.12 1.75 1leeA1 VAL 201 HG13 -0.45 0.03 -0.20 -0.04 0.97 0.31 1leeA1 VAL 201 HG23 -0.22 -0.01 -0.21 -0.04 0.95 0.46 1leeA1 GLY 202 H -0.25 0.22 0.06 -0.55 8.43 7.91 1leeA1 GLY 202 HA2 -0.04 0.05 0.38 -0.51 4.01 3.89 1leeA1 GLY 202 HA3 -0.15 0.10 0.63 -0.51 4.01 4.08 1leeA1 ASN 203 H -0.11 0.17 0.26 -0.55 8.53 8.31 1leeA1 ASN 203 HA 0.28 0.21 0.85 -0.75 4.76 5.35 1leeA1 ASN 203 HB2 -0.00 -0.01 -0.01 -0.04 2.88 2.82 1leeA1 ASN 203 HB3 0.04 0.00 0.09 -0.04 2.79 2.88 1leeA1 ASN 203 HD21 0.00 0.01 -0.11 -0.04 7.03 6.89 1leeA1 ASN 203 HD22 0.03 0.08 -0.21 -0.04 7.74 7.60 1leeA1 ILE 204 H -0.23 0.34 0.13 -0.55 8.25 7.93 1leeA1 ILE 204 HA -0.08 0.13 0.83 -0.75 4.18 4.30 1leeA1 ILE 204 HB -0.65 -0.02 0.05 -0.04 1.89 1.22 1leeA1 ILE 204 HG12 -0.25 -0.00 -0.02 -0.04 1.49 1.19 1leeA1 ILE 204 HG13 -0.24 -0.17 0.11 -0.04 1.21 0.87 1leeA1 ILE 204 HG23 -0.32 0.01 -0.01 -0.04 0.93 0.57 1leeA1 ILE 204 HD13 -0.49 0.07 -0.05 -0.04 0.88 0.37 1leeA1 SER 205 H 0.07 0.27 0.18 -0.55 8.46 8.43 1leeA1 SER 205 HA 0.24 0.37 0.88 -0.75 4.49 5.22 1leeA1 SER 205 HB2 0.15 0.01 -0.02 -0.04 3.95 4.05 1leeA1 SER 205 HB3 0.22 0.04 -0.39 -0.04 3.93 3.77 1leeA1 LEU 206 H 0.21 0.76 0.22 -0.55 8.37 9.02 1leeA1 LEU 206 HA 0.17 0.11 0.67 -0.75 4.35 4.55 1leeA1 LEU 206 HB2 0.41 0.01 -0.01 -0.04 1.64 2.01 1leeA1 LEU 206 HB3 0.16 -0.08 0.19 -0.04 1.64 1.87 1leeA1 LEU 206 HG 0.23 0.01 0.09 -0.04 1.64 1.93 1leeA1 LEU 206 HD13 0.19 -0.02 -0.03 -0.04 0.93 1.03 1leeA1 LEU 206 HD23 0.11 -0.00 -0.08 -0.04 0.89 0.88 1leeA1 GLU 207 H 0.08 0.17 0.01 -0.55 8.60 8.32 1leeA1 GLU 207 HA 0.05 0.02 0.77 -0.75 4.29 4.37 1leeA1 GLU 207 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 1leeA1 GLU 207 HB3 0.03 0.05 -0.08 -0.04 1.99 1.95 1leeA1 GLU 207 HG2 0.03 -0.00 0.02 -0.04 2.34 2.35 1leeA1 GLU 207 HG3 0.04 -0.01 -0.04 -0.04 2.34 2.29 1leeA1 LYS 208 H 0.02 0.06 0.11 -0.55 8.42 8.06 1leeA1 LYS 208 HA 0.01 0.01 0.10 -0.75 4.32 3.69 1leeA1 LYS 208 HB2 0.02 0.10 -0.11 -0.04 1.87 1.84 1leeA1 LYS 208 HB3 0.00 -0.00 0.07 -0.04 1.79 1.83 1leeA1 LYS 208 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 1leeA1 LYS 208 HG3 0.01 -0.12 -0.12 -0.04 1.46 1.20 1leeA1 LYS 208 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 1leeA1 LYS 208 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1leeA1 LYS 208 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1leeA1 LYS 208 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1leeA1 ALA 209 H 0.02 0.40 0.05 -0.55 8.40 8.32 1leeA1 ALA 209 HA 0.05 0.11 0.45 -0.75 4.34 4.20 1leeA1 ALA 209 HB3 0.10 0.00 -0.02 -0.04 1.41 1.46 1leeA1 ASN 210 H -0.01 0.48 0.28 -0.55 8.53 8.73 1leeA1 ASN 210 HA -0.06 0.08 0.54 -0.75 4.76 4.57 1leeA1 ASN 210 HB2 -0.04 0.01 0.03 -0.04 2.88 2.84 1leeA1 ASN 210 HB3 -0.11 0.10 0.09 -0.04 2.79 2.84 1leeA1 ASN 210 HD21 -0.20 -0.07 -0.13 -0.04 7.03 6.59 1leeA1 ASN 210 HD22 -0.26 0.04 -0.10 -0.04 7.74 7.37 1leeA1 CYS 211 H -0.10 0.64 0.35 -0.55 8.50 8.84 1leeA1 CYS 211 HA -0.16 0.25 0.99 -0.75 4.58 4.90 1leeA1 CYS 211 HB2 -0.22 0.01 0.11 -0.04 2.97 2.83 1leeA1 CYS 211 HB3 -0.40 -0.02 -0.05 -0.04 2.97 2.46 1leeA1 ILE 212 H -0.20 0.63 0.29 -0.55 8.25 8.42 1leeA1 ILE 212 HA -0.03 0.16 0.85 -0.75 4.18 4.41 1leeA1 ILE 212 HB -0.17 -0.04 0.17 -0.04 1.89 1.81 1leeA1 ILE 212 HG12 -0.24 -0.04 -0.13 -0.04 1.49 1.04 1leeA1 ILE 212 HG13 -0.29 -0.00 -0.18 -0.04 1.21 0.70 1leeA1 ILE 212 HG23 -0.00 -0.03 -0.27 -0.04 0.93 0.60 1leeA1 ILE 212 HD13 -0.54 0.00 -0.09 -0.04 0.88 0.21 1leeA1 VAL 213 H 0.10 0.73 0.28 -0.55 8.24 8.80 1leeA1 VAL 213 HA -0.10 0.21 0.71 -0.75 4.13 4.19 1leeA1 VAL 213 HB 0.21 0.01 0.21 -0.04 2.12 2.50 1leeA1 VAL 213 HG13 0.10 -0.00 -0.12 -0.04 0.97 0.90 1leeA1 VAL 213 HG23 -0.24 0.02 -0.07 -0.04 0.95 0.63 1leeA1 ASP 214 H 0.00 0.55 -0.02 -0.55 8.40 8.38 1leeA1 ASP 214 HA 0.10 0.05 0.76 -0.75 4.63 4.78 1leeA1 ASP 214 HB2 0.08 0.05 -0.30 -0.04 2.71 2.50 1leeA1 ASP 214 HB3 0.03 0.06 0.01 -0.04 2.70 2.75 1leeA1 SER 215 H -0.09 0.10 0.18 -0.55 8.46 8.11 1leeA1 SER 215 HA -0.10 0.19 0.49 -0.75 4.49 4.33 1leeA1 SER 215 HB2 -0.33 0.12 0.10 -0.04 3.95 3.80 1leeA1 SER 215 HB3 -0.87 0.06 0.11 -0.04 3.93 3.19 1leeA1 GLY 216 H -0.04 -0.15 -0.27 -0.55 8.43 7.42 1leeA1 GLY 216 HA2 -0.17 0.19 0.36 -0.51 4.01 3.88 1leeA1 GLY 216 HA3 -0.05 -0.11 0.14 -0.51 4.01 3.48 1leeA1 THR 217 H -0.02 0.31 -0.42 -0.55 8.28 7.61 1leeA1 THR 217 HA 0.00 0.12 0.80 -0.75 4.39 4.55 1leeA1 THR 217 HB 0.01 0.07 0.12 -0.04 4.32 4.48 1leeA1 THR 217 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1leeA1 SER 218 H -0.01 0.14 0.09 -0.55 8.46 8.14 1leeA1 SER 218 HA 0.00 0.16 0.76 -0.75 4.49 4.66 1leeA1 SER 218 HB2 -0.00 0.17 0.22 -0.04 3.95 4.30 1leeA1 SER 218 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.94 1leeA1 ALA 219 H 0.00 -0.02 -0.23 -0.55 8.40 7.61 1leeA1 ALA 219 HA 0.01 0.33 0.86 -0.75 4.34 4.79 1leeA1 ALA 219 HB3 -0.01 -0.00 -0.22 -0.04 1.41 1.14 1leeA1 ILE 220 H -0.02 0.73 0.37 -0.55 8.25 8.79 1leeA1 ILE 220 HA -0.04 0.13 1.03 -0.75 4.18 4.54 1leeA1 ILE 220 HB -0.20 0.00 0.18 -0.04 1.89 1.83 1leeA1 ILE 220 HG12 0.01 0.09 0.05 -0.04 1.49 1.59 1leeA1 ILE 220 HG13 -0.11 0.01 -0.02 -0.04 1.21 1.04 1leeA1 ILE 220 HG23 -0.19 0.01 -0.09 -0.04 0.93 0.62 1leeA1 ILE 220 HD13 0.04 -0.03 0.02 -0.04 0.88 0.86 1leeA1 THR 221 H -0.04 0.32 0.29 -0.55 8.28 8.30 1leeA1 THR 221 HA -0.04 0.36 1.16 -0.75 4.39 5.11 1leeA1 THR 221 HB 0.01 0.09 0.08 -0.04 4.32 4.46 1leeA1 THR 221 HG23 0.02 0.00 -0.12 -0.04 1.22 1.08 1leeA1 VAL 222 H -0.10 0.58 0.41 -0.55 8.24 8.58 1leeA1 VAL 222 HA -0.90 0.15 0.74 -0.75 4.13 3.37 1leeA1 VAL 222 HB -0.05 -0.01 -0.02 -0.04 2.12 1.99 1leeA1 VAL 222 HG13 0.04 0.06 -0.08 -0.04 0.97 0.95 1leeA1 VAL 222 HG23 0.07 0.01 -0.24 -0.04 0.95 0.75 1leeA1 PRO 223 HA -0.05 0.30 0.67 -0.51 4.44 4.85 1leeA1 PRO 223 HB2 -0.00 -0.18 0.05 -0.04 2.28 2.10 1leeA1 PRO 223 HB3 -0.03 0.03 0.18 -0.04 2.02 2.16 1leeA1 PRO 223 HG2 -0.23 0.03 0.02 -0.04 2.03 1.81 1leeA1 PRO 223 HG3 -0.28 0.09 0.13 -0.04 2.03 1.92 1leeA1 PRO 223 HD2 -0.90 0.02 0.17 -0.04 3.68 2.93 1leeA1 PRO 223 HD3 -1.66 0.25 0.17 -0.04 3.65 2.37 1leeA1 THR 224 H 0.02 0.17 0.06 -0.55 8.28 7.98 1leeA1 THR 224 HA 0.04 0.16 0.35 -0.75 4.39 4.19 1leeA1 THR 224 HB 0.05 0.06 -0.02 -0.04 4.32 4.37 1leeA1 THR 224 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 1leeA1 ASP 225 H 0.06 0.12 -0.06 -0.55 8.40 7.97 1leeA1 ASP 225 HA 0.04 0.12 0.47 -0.75 4.63 4.51 1leeA1 ASP 225 HB2 0.04 0.07 0.08 -0.04 2.71 2.86 1leeA1 ASP 225 HB3 0.05 0.03 0.10 -0.04 2.70 2.83 1leeA1 PHE 226 H 0.19 0.07 -0.39 -0.55 8.34 7.65 1leeA1 PHE 226 HA 0.02 0.07 0.28 -0.75 4.62 4.23 1leeA1 PHE 226 HB2 0.02 -0.05 0.01 -0.04 3.15 3.09 1leeA1 PHE 226 HB3 -0.04 0.16 -0.00 -0.04 3.06 3.13 1leeA1 PHE 226 HD2 0.11 0.01 -0.28 -0.04 7.28 7.09 1leeA1 PHE 226 HE2 0.13 0.04 -0.28 -0.04 7.38 7.23 1leeA1 PHE 226 HZ -0.05 -0.02 -0.36 -0.04 7.32 6.85 1leeA1 LEU 227 H 0.17 0.39 -0.18 -0.55 8.37 8.21 1leeA1 LEU 227 HA 0.10 0.07 0.46 -0.75 4.35 4.22 1leeA1 LEU 227 HB2 0.06 0.05 0.00 -0.04 1.64 1.72 1leeA1 LEU 227 HB3 0.04 0.07 0.08 -0.04 1.64 1.79 1leeA1 LEU 227 HG -0.15 0.01 -0.17 -0.04 1.64 1.29 1leeA1 LEU 227 HD13 -0.06 0.00 -0.09 -0.04 0.93 0.74 1leeA1 LEU 227 HD23 -0.12 0.00 -0.16 -0.04 0.89 0.57 1leeA1 ASN 228 H 0.04 0.78 -0.12 -0.55 8.53 8.69 1leeA1 ASN 228 HA 0.02 -0.00 0.31 -0.75 4.76 4.33 1leeA1 ASN 228 HB2 0.04 0.03 0.10 -0.04 2.88 3.00 1leeA1 ASN 228 HB3 0.02 0.08 0.16 -0.04 2.79 3.01 1leeA1 ASN 228 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.94 1leeA1 ASN 228 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 1leeA1 LYS 229 H -0.05 0.51 -0.11 -0.55 8.42 8.21 1leeA1 LYS 229 HA -0.06 0.00 0.50 -0.75 4.32 4.00 1leeA1 LYS 229 HB2 -0.23 0.06 0.11 -0.04 1.87 1.78 1leeA1 LYS 229 HB3 -0.13 -0.04 0.08 -0.04 1.79 1.65 1leeA1 LYS 229 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.38 1leeA1 LYS 229 HG3 -0.05 0.40 0.16 -0.04 1.46 1.93 1leeA1 LYS 229 HD2 -0.08 -0.03 -0.00 -0.04 1.69 1.54 1leeA1 LYS 229 HD3 -0.06 -0.01 0.03 -0.04 1.68 1.60 1leeA1 LYS 229 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1leeA1 LYS 229 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1leeA1 MET 230 H -0.18 0.45 -0.22 -0.55 8.47 7.98 1leeA1 MET 230 HA -0.17 0.08 0.57 -0.75 4.52 4.25 1leeA1 MET 230 HB2 -0.21 -0.04 0.07 -0.04 2.15 1.94 1leeA1 MET 230 HB3 -0.38 -0.01 0.09 -0.04 2.03 1.69 1leeA1 MET 230 HG2 -0.07 0.12 0.16 -0.04 2.63 2.80 1leeA1 MET 230 HG3 -0.08 0.00 -0.31 -0.04 2.56 2.13 1leeA1 MET 230 HE3 -0.18 0.00 -0.12 -0.04 2.10 1.77 1leeA1 LEU 231 H -0.05 0.46 -0.22 -0.55 8.37 8.01 1leeA1 LEU 231 HA -0.02 0.05 0.64 -0.75 4.35 4.27 1leeA1 LEU 231 HB2 0.01 0.07 0.02 -0.04 1.64 1.69 1leeA1 LEU 231 HB3 0.04 -0.02 0.06 -0.04 1.64 1.67 1leeA1 LEU 231 HG -0.08 0.12 -0.06 -0.04 1.64 1.57 1leeA1 LEU 231 HD13 -0.08 -0.03 -0.14 -0.04 0.93 0.65 1leeA1 LEU 231 HD23 -0.08 0.00 -0.10 -0.04 0.89 0.67 1leeA1 GLN 232 HE21 -0.03 0.02 0.07 -0.04 6.97 6.99 1leeA1 GLN 232 HE22 -0.02 -0.07 0.04 -0.04 7.69 7.59 1leeA1 GLN 232 H -0.04 0.32 -0.34 -0.55 8.47 7.86 1leeA1 GLN 232 HA 0.00 -0.07 0.48 -0.75 4.36 4.02 1leeA1 GLN 232 HB2 -0.03 0.09 0.19 -0.04 2.15 2.35 1leeA1 GLN 232 HB3 -0.01 -0.08 0.10 -0.04 2.02 1.99 1leeA1 GLN 232 HG2 -0.01 -0.08 0.07 -0.04 2.40 2.34 1leeA1 GLN 232 HG3 -0.03 0.31 0.24 -0.04 2.39 2.87 1leeA1 ASN 233 H 0.01 0.09 0.26 -0.55 8.53 8.34 1leeA1 ASN 233 HA 0.01 -0.03 0.39 -0.75 4.76 4.37 1leeA1 ASN 233 HB2 -0.01 0.06 -0.55 -0.04 2.88 2.34 1leeA1 ASN 233 HB3 -0.00 -0.02 -0.01 -0.04 2.79 2.72 1leeA1 ASN 233 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 1leeA1 ASN 233 HD22 -0.00 0.02 -0.10 -0.04 7.74 7.62 1leeA1 LEU 234 H 0.00 0.30 -0.90 -0.55 8.37 7.23 1leeA1 LEU 234 HA 0.01 -0.01 0.44 -0.75 4.35 4.03 1leeA1 LEU 234 HB2 0.01 0.09 0.10 -0.04 1.64 1.79 1leeA1 LEU 234 HB3 0.03 -0.13 -0.08 -0.04 1.64 1.42 1leeA1 LEU 234 HG -0.03 0.46 0.14 -0.04 1.64 2.17 1leeA1 LEU 234 HD13 0.03 -0.05 -0.08 -0.04 0.93 0.79 1leeA1 LEU 234 HD23 -0.01 -0.04 -0.02 -0.04 0.89 0.77 1leeA1 ASP 235 H 0.03 0.03 0.07 -0.55 8.40 7.99 1leeA1 ASP 235 HA 0.04 0.24 0.70 -0.75 4.63 4.86 1leeA1 ASP 235 HB2 0.03 -0.11 0.25 -0.04 2.71 2.84 1leeA1 ASP 235 HB3 0.03 -0.04 0.23 -0.04 2.70 2.89 1leeA1 VAL 236 H 0.06 0.62 -0.48 -0.55 8.24 7.89 1leeA1 VAL 236 HA 0.10 0.18 0.83 -0.75 4.13 4.49 1leeA1 VAL 236 HB 0.08 0.04 -0.03 -0.04 2.12 2.17 1leeA1 VAL 236 HG13 0.19 -0.00 -0.32 -0.04 0.97 0.79 1leeA1 VAL 236 HG23 0.08 -0.03 -0.28 -0.04 0.95 0.68 1leeA1 ILE 237 H 0.11 0.61 0.34 -0.55 8.25 8.76 1leeA1 ILE 237 HA 0.09 0.13 0.79 -0.75 4.18 4.44 1leeA1 ILE 237 HB 0.06 -0.03 0.11 -0.04 1.89 2.00 1leeA1 ILE 237 HG12 0.06 0.01 -0.08 -0.04 1.49 1.45 1leeA1 ILE 237 HG13 0.04 -0.03 -0.03 -0.04 1.21 1.15 1leeA1 ILE 237 HG23 0.03 0.02 -0.11 -0.04 0.93 0.82 1leeA1 ILE 237 HD13 0.05 0.03 -0.16 -0.04 0.88 0.75 1leeA1 LYS 238 H 0.07 0.15 0.20 -0.55 8.42 8.29 1leeA1 LYS 238 HA -0.26 0.21 0.77 -0.75 4.32 4.29 1leeA1 LYS 238 HB2 0.08 -0.01 0.00 -0.04 1.87 1.90 1leeA1 LYS 238 HB3 0.03 -0.07 0.11 -0.04 1.79 1.82 1leeA1 LYS 238 HG2 -0.03 -0.11 -0.14 -0.04 1.46 1.13 1leeA1 LYS 238 HG3 -0.10 -0.00 -0.70 -0.04 1.46 0.61 1leeA1 LYS 238 HD2 -0.66 0.20 -0.10 -0.04 1.69 1.08 1leeA1 LYS 238 HD3 -0.88 -0.11 -0.15 -0.04 1.68 0.50 1leeA1 LYS 238 HE2 -0.10 0.12 -0.09 -0.04 2.99 2.87 1leeA1 LYS 238 HE3 -0.19 0.02 -0.02 -0.04 2.99 2.75 1leeA1 VAL 239 H -0.15 0.77 0.32 -0.55 8.24 8.63 1leeA1 VAL 239 HA -0.06 0.06 0.75 -0.75 4.13 4.12 1leeA1 VAL 239 HB -0.21 -0.00 0.22 -0.04 2.12 2.08 1leeA1 VAL 239 HG13 -0.16 0.01 0.03 -0.04 0.97 0.80 1leeA1 VAL 239 HG23 -0.07 -0.01 -0.01 -0.04 0.95 0.82 1leeA1 PRO 240 HA 0.02 0.04 0.44 -0.51 4.44 4.43 1leeA1 PRO 240 HB2 0.03 -0.01 0.00 -0.04 2.28 2.26 1leeA1 PRO 240 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 1leeA1 PRO 240 HG2 0.00 -0.00 0.09 -0.04 2.03 2.08 1leeA1 PRO 240 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 1leeA1 PRO 240 HD2 -0.02 0.03 0.21 -0.04 3.68 3.86 1leeA1 PRO 240 HD3 -0.02 0.31 0.33 -0.04 3.65 4.23 1leeA1 PHE 241 H 0.13 0.10 0.10 -0.55 8.34 8.12 1leeA1 PHE 241 HA -0.00 -0.03 0.40 -0.75 4.62 4.24 1leeA1 PHE 241 HB2 -0.02 -0.07 -0.14 -0.04 3.15 2.88 1leeA1 PHE 241 HB3 -0.04 0.20 0.19 -0.04 3.06 3.37 1leeA1 PHE 241 HD2 -0.01 0.00 -0.00 -0.04 7.28 7.23 1leeA1 PHE 241 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 1leeA1 PHE 241 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.27 1leeA1 LEU 242 H 0.01 0.58 -0.38 -0.55 8.37 8.02 1leeA1 LEU 242 HA -0.08 0.09 0.67 -0.75 4.35 4.28 1leeA1 LEU 242 HB2 -0.34 0.06 0.07 -0.04 1.64 1.39 1leeA1 LEU 242 HB3 -0.33 -0.05 0.05 -0.04 1.64 1.28 1leeA1 LEU 242 HG -0.03 0.07 0.04 -0.04 1.64 1.68 1leeA1 LEU 242 HD13 -0.43 -0.01 0.01 -0.04 0.93 0.45 1leeA1 LEU 242 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.79 1leeA1 PRO 243 HA 0.01 0.09 0.31 -0.51 4.44 4.33 1leeA1 PRO 243 HB2 0.03 0.01 0.17 -0.04 2.28 2.46 1leeA1 PRO 243 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 1leeA1 PRO 243 HG2 -0.12 0.04 -0.00 -0.04 2.03 1.91 1leeA1 PRO 243 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 1leeA1 PRO 243 HD2 0.38 0.06 0.21 -0.04 3.68 4.28 1leeA1 PRO 243 HD3 0.01 0.16 0.21 -0.04 3.65 4.00 1leeA1 PHE 244 H 0.69 0.11 -0.62 -0.55 8.34 7.96 1leeA1 PHE 244 HA -0.04 0.13 0.43 -0.75 4.62 4.39 1leeA1 PHE 244 HB2 -0.07 -0.03 -0.03 -0.04 3.15 2.98 1leeA1 PHE 244 HB3 -0.03 0.01 -0.11 -0.04 3.06 2.89 1leeA1 PHE 244 HD2 -0.03 -0.09 -0.13 -0.04 7.28 6.99 1leeA1 PHE 244 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.32 1leeA1 PHE 244 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 1leeA1 TYR 245 H 0.21 0.26 0.31 -0.55 8.29 8.52 1leeA1 TYR 245 HA 0.09 0.27 0.86 -0.75 4.56 5.03 1leeA1 TYR 245 HB2 0.08 0.02 0.25 -0.04 3.06 3.37 1leeA1 TYR 245 HB3 0.08 -0.01 -0.07 -0.04 2.98 2.95 1leeA1 TYR 245 HD2 0.06 0.13 -0.06 -0.04 7.15 7.24 1leeA1 TYR 245 HE2 0.05 -0.06 -0.04 -0.04 6.85 6.76 1leeA1 VAL 246 H 0.13 0.73 0.40 -0.55 8.24 8.94 1leeA1 VAL 246 HA 0.08 0.28 1.31 -0.75 4.13 5.05 1leeA1 VAL 246 HB 0.10 -0.02 0.07 -0.04 2.12 2.22 1leeA1 VAL 246 HG13 0.09 -0.02 -0.18 -0.04 0.97 0.82 1leeA1 VAL 246 HG23 0.07 0.01 -0.03 -0.04 0.95 0.96 1leeA1 THR 247 H 0.08 0.69 0.43 -0.55 8.28 8.93 1leeA1 THR 247 HA 0.07 0.14 0.86 -0.75 4.39 4.72 1leeA1 THR 247 HB 0.10 0.02 -0.36 -0.04 4.32 4.04 1leeA1 THR 247 HG23 0.08 0.03 -0.29 -0.04 1.22 0.99 1leeA1 LEU 248 H 0.05 0.19 0.25 -0.55 8.37 8.31 1leeA1 LEU 248 HA 0.05 0.34 0.87 -0.75 4.35 4.86 1leeA1 LEU 248 HB2 0.03 -0.05 0.17 -0.04 1.64 1.75 1leeA1 LEU 248 HB3 0.03 -0.03 0.16 -0.04 1.64 1.76 1leeA1 LEU 248 HG 0.04 -0.01 0.17 -0.04 1.64 1.81 1leeA1 LEU 248 HD13 0.03 0.01 0.08 -0.04 0.93 1.00 1leeA1 LEU 248 HD23 0.03 0.02 0.06 -0.04 0.89 0.96 1leeA1 CYS 249 H 0.04 0.41 0.20 -0.55 8.50 8.61 1leeA1 CYS 249 HA 0.02 0.14 0.27 -0.75 4.58 4.26 1leeA1 CYS 249 HB2 0.02 -0.04 0.08 -0.04 2.97 2.98 1leeA1 CYS 249 HB3 0.00 0.10 0.05 -0.04 2.97 3.09 1leeA1 ASN 250 H 0.02 -0.04 -0.50 -0.55 8.53 7.46 1leeA1 ASN 250 HA -0.00 0.32 0.75 -0.75 4.76 5.07 1leeA1 ASN 250 HB2 0.00 0.03 0.11 -0.04 2.88 2.99 1leeA1 ASN 250 HB3 0.00 -0.01 -0.06 -0.04 2.79 2.69 1leeA1 ASN 250 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 1leeA1 ASN 250 HD22 0.01 0.04 0.01 -0.04 7.74 7.75 1leeA1 ASN 251 H 0.02 0.54 -0.29 -0.55 8.53 8.25 1leeA1 ASN 251 HA 0.02 -0.04 0.43 -0.75 4.76 4.41 1leeA1 ASN 251 HB2 0.03 -0.04 0.20 -0.04 2.88 3.04 1leeA1 ASN 251 HB3 0.03 0.13 0.16 -0.04 2.79 3.07 1leeA1 ASN 251 HD21 0.04 -0.33 0.01 -0.04 7.03 6.71 1leeA1 ASN 251 HD22 0.05 0.15 -0.07 -0.04 7.74 7.83 1leeA1 SER 252 H 0.01 0.13 0.32 -0.55 8.46 8.38 1leeA1 SER 252 HA 0.01 0.14 0.52 -0.75 4.49 4.40 1leeA1 SER 252 HB2 0.01 0.02 0.11 -0.04 3.95 4.04 1leeA1 SER 252 HB3 0.01 0.05 0.18 -0.04 3.93 4.12 1leeA1 LYS 253 H 0.02 -0.04 -0.30 -0.55 8.42 7.55 1leeA1 LYS 253 HA 0.01 0.16 0.50 -0.75 4.32 4.24 1leeA1 LYS 253 HB2 0.02 -0.13 0.01 -0.04 1.87 1.74 1leeA1 LYS 253 HB3 0.01 0.08 0.10 -0.04 1.79 1.93 1leeA1 LYS 253 HG2 0.01 0.03 -0.02 -0.04 1.46 1.43 1leeA1 LYS 253 HG3 0.01 -0.10 0.06 -0.04 1.46 1.39 1leeA1 LYS 253 HD2 0.01 -0.02 0.12 -0.04 1.69 1.76 1leeA1 LYS 253 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 1leeA1 LYS 253 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1leeA1 LYS 253 HE3 0.01 -0.09 0.04 -0.04 2.99 2.91 1leeA1 LEU 254 H 0.03 0.25 -0.42 -0.55 8.37 7.68 1leeA1 LEU 254 HA 0.08 0.06 0.39 -0.75 4.35 4.12 1leeA1 LEU 254 HB2 0.02 0.07 0.09 -0.04 1.64 1.79 1leeA1 LEU 254 HB3 0.09 0.01 -0.01 -0.04 1.64 1.69 1leeA1 LEU 254 HG 0.05 -0.15 -0.01 -0.04 1.64 1.49 1leeA1 LEU 254 HD13 0.01 0.02 -0.05 -0.04 0.93 0.88 1leeA1 LEU 254 HD23 0.16 -0.00 -0.10 -0.04 0.89 0.91 1leeA1 PRO 255 HA 0.01 0.07 0.64 -0.51 4.44 4.65 1leeA1 PRO 255 HB2 -0.17 -0.02 -0.07 -0.04 2.28 1.98 1leeA1 PRO 255 HB3 -0.08 0.05 0.07 -0.04 2.02 2.02 1leeA1 PRO 255 HG2 -0.19 -0.01 -0.11 -0.04 2.03 1.68 1leeA1 PRO 255 HG3 -0.14 0.06 -0.01 -0.04 2.03 1.90 1leeA1 PRO 255 HD2 0.14 0.01 0.15 -0.04 3.68 3.94 1leeA1 PRO 255 HD3 0.01 0.23 0.22 -0.04 3.65 4.07 1leeA1 THR 256 H -0.00 0.09 0.15 -0.55 8.28 7.98 1leeA1 THR 256 HA 0.24 0.23 0.68 -0.75 4.39 4.79 1leeA1 THR 256 HB 0.06 -0.05 0.12 -0.04 4.32 4.41 1leeA1 THR 256 HG23 0.15 0.01 -0.28 -0.04 1.22 1.06 1leeA1 PHE 257 H 0.42 0.52 0.27 -0.55 8.34 9.00 1leeA1 PHE 257 HA -0.12 0.15 0.76 -0.75 4.62 4.66 1leeA1 PHE 257 HB2 0.17 -0.05 0.15 -0.04 3.15 3.39 1leeA1 PHE 257 HB3 -0.38 -0.01 -0.07 -0.04 3.06 2.55 1leeA1 PHE 257 HD2 -0.04 0.06 -0.01 -0.04 7.28 7.24 1leeA1 PHE 257 HE2 -0.31 -0.01 -0.11 -0.04 7.38 6.91 1leeA1 PHE 257 HZ -0.09 -0.02 -0.12 -0.04 7.32 7.04 1leeA1 GLU 258 H -0.33 0.47 0.29 -0.55 8.60 8.48 1leeA1 GLU 258 HA 0.02 0.23 1.00 -0.75 4.29 4.78 1leeA1 GLU 258 HB2 0.06 -0.02 0.17 -0.04 2.09 2.25 1leeA1 GLU 258 HB3 0.01 -0.03 -0.05 -0.04 1.99 1.88 1leeA1 GLU 258 HG2 0.06 0.02 -0.18 -0.04 2.34 2.20 1leeA1 GLU 258 HG3 0.05 0.12 -0.34 -0.04 2.34 2.12 1leeA1 PHE 259 H 0.21 0.91 0.35 -0.55 8.34 9.26 1leeA1 PHE 259 HA -0.04 0.37 1.02 -0.75 4.62 5.21 1leeA1 PHE 259 HB2 0.15 -0.05 0.05 -0.04 3.15 3.26 1leeA1 PHE 259 HB3 -0.05 -0.03 -0.04 -0.04 3.06 2.89 1leeA1 PHE 259 HD2 -0.11 0.07 -0.17 -0.04 7.28 7.04 1leeA1 PHE 259 HE2 -0.67 0.00 -0.14 -0.04 7.38 6.53 1leeA1 PHE 259 HZ -0.17 0.02 -0.11 -0.04 7.32 7.02 1leeA1 THR 260 H 0.08 0.43 0.32 -0.55 8.28 8.56 1leeA1 THR 260 HA -0.09 0.28 1.26 -0.75 4.39 5.09 1leeA1 THR 260 HB -0.05 0.13 0.05 -0.04 4.32 4.41 1leeA1 THR 260 HG23 -0.04 -0.01 -0.29 -0.04 1.22 0.83 1leeA1 SER 261 H -0.07 0.67 0.41 -0.55 8.46 8.92 1leeA1 SER 261 HA 0.01 0.16 0.84 -0.75 4.49 4.74 1leeA1 SER 261 HB2 0.03 -0.01 0.24 -0.04 3.95 4.17 1leeA1 SER 261 HB3 0.07 0.13 0.04 -0.04 3.93 4.12 1leeA1 GLU 262 H 0.00 0.17 0.19 -0.55 8.60 8.42 1leeA1 GLU 262 HA -0.02 0.18 0.51 -0.75 4.29 4.21 1leeA1 GLU 262 HB2 -0.01 0.04 0.17 -0.04 2.09 2.25 1leeA1 GLU 262 HB3 -0.00 -0.02 0.13 -0.04 1.99 2.05 1leeA1 GLU 262 HG2 0.00 -0.04 0.10 -0.04 2.34 2.37 1leeA1 GLU 262 HG3 0.01 0.05 -0.13 -0.04 2.34 2.23 1leeA1 ASN 263 H 0.01 -0.09 -0.35 -0.55 8.53 7.55 1leeA1 ASN 263 HA 0.01 0.20 0.77 -0.75 4.76 4.98 1leeA1 ASN 263 HB2 0.06 0.00 0.04 -0.04 2.88 2.94 1leeA1 ASN 263 HB3 0.06 -0.02 0.04 -0.04 2.79 2.83 1leeA1 ASN 263 HD21 0.04 -0.06 0.05 -0.04 7.03 7.03 1leeA1 ASN 263 HD22 0.07 0.33 0.16 -0.04 7.74 8.26 1leeA1 GLY 264 H -0.09 0.06 0.03 -0.55 8.43 7.89 1leeA1 GLY 264 HA2 -0.16 0.19 0.67 -0.51 4.01 4.21 1leeA1 GLY 264 HA3 -0.28 0.03 0.19 -0.51 4.01 3.43 1leeA1 LYS 265 H -0.44 0.28 0.13 -0.55 8.42 7.84 1leeA1 LYS 265 HA -0.35 0.23 1.08 -0.75 4.32 4.52 1leeA1 LYS 265 HB2 -0.13 -0.00 -0.13 -0.04 1.87 1.56 1leeA1 LYS 265 HB3 -0.11 -0.02 0.08 -0.04 1.79 1.70 1leeA1 LYS 265 HG2 -0.05 0.08 -0.26 -0.04 1.46 1.19 1leeA1 LYS 265 HG3 -0.07 -0.02 -0.11 -0.04 1.46 1.22 1leeA1 LYS 265 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.51 1leeA1 LYS 265 HD3 0.00 -0.01 -0.15 -0.04 1.68 1.48 1leeA1 LYS 265 HE2 -0.00 0.00 -0.14 -0.04 2.99 2.81 1leeA1 LYS 265 HE3 -0.04 -0.01 -0.11 -0.04 2.99 2.79 1leeA1 TYR 266 H -0.14 0.93 0.35 -0.55 8.29 8.89 1leeA1 TYR 266 HA 0.01 0.13 0.88 -0.75 4.56 4.83 1leeA1 TYR 266 HB2 0.25 -0.06 0.08 -0.04 3.06 3.29 1leeA1 TYR 266 HB3 -0.28 0.06 -0.02 -0.04 2.98 2.70 1leeA1 TYR 266 HD2 -0.26 0.04 -0.18 -0.04 7.15 6.71 1leeA1 TYR 266 HE2 -0.10 0.02 -0.19 -0.04 6.85 6.54 1leeA1 THR 267 H 0.39 0.19 0.18 -0.55 8.28 8.50 1leeA1 THR 267 HA 0.30 0.37 1.12 -0.75 4.39 5.42 1leeA1 THR 267 HB 0.18 0.03 0.01 -0.04 4.32 4.50 1leeA1 THR 267 HG23 0.10 -0.01 -0.20 -0.04 1.22 1.07 1leeA1 LEU 268 H 0.36 0.57 0.13 -0.55 8.37 8.88 1leeA1 LEU 268 HA 0.22 0.14 0.84 -0.75 4.35 4.80 1leeA1 LEU 268 HB2 0.50 -0.05 -0.20 -0.04 1.64 1.86 1leeA1 LEU 268 HB3 0.52 -0.06 0.14 -0.04 1.64 2.19 1leeA1 LEU 268 HG 0.38 0.04 -0.10 -0.04 1.64 1.92 1leeA1 LEU 268 HD13 -0.06 0.05 0.06 -0.04 0.93 0.94 1leeA1 LEU 268 HD23 0.28 -0.02 -0.21 -0.04 0.89 0.90 1leeA1 GLU 269 H 0.39 0.16 0.02 -0.55 8.60 8.61 1leeA1 GLU 269 HA 0.23 0.13 0.56 -0.75 4.29 4.46 1leeA1 GLU 269 HB2 0.32 -0.02 0.07 -0.04 2.09 2.42 1leeA1 GLU 269 HB3 0.10 0.02 0.10 -0.04 1.99 2.17 1leeA1 GLU 269 HG2 0.14 0.03 0.02 -0.04 2.34 2.49 1leeA1 GLU 269 HG3 0.15 0.03 0.01 -0.04 2.34 2.48 1leeA1 PRO 270 HA -1.19 0.07 0.38 -0.51 4.44 3.20 1leeA1 PRO 270 HB2 -0.14 -0.01 0.04 -0.04 2.28 2.13 1leeA1 PRO 270 HB3 -0.25 0.05 0.01 -0.04 2.02 1.79 1leeA1 PRO 270 HG2 -0.01 0.18 -0.03 -0.04 2.03 2.12 1leeA1 PRO 270 HG3 0.01 0.13 -0.19 -0.04 2.03 1.94 1leeA1 PRO 270 HD2 0.01 0.06 0.14 -0.04 3.68 3.85 1leeA1 PRO 270 HD3 0.11 0.13 0.00 -0.04 3.65 3.86 1leeA1 GLU 271 H -0.16 0.11 -0.14 -0.55 8.60 7.87 1leeA1 GLU 271 HA -0.19 0.09 0.40 -0.75 4.29 3.83 1leeA1 GLU 271 HB2 -0.34 0.07 0.03 -0.04 2.09 1.81 1leeA1 GLU 271 HB3 -0.19 -0.01 0.08 -0.04 1.99 1.83 1leeA1 GLU 271 HG2 -0.21 -0.14 -0.05 -0.04 2.34 1.90 1leeA1 GLU 271 HG3 -1.01 0.08 -0.18 -0.04 2.34 1.19 1leeA1 TYR 272 H -0.09 0.21 -0.56 -0.55 8.29 7.30 1leeA1 TYR 272 HA 0.01 0.18 0.79 -0.75 4.56 4.78 1leeA1 TYR 272 HB2 0.13 0.07 -0.00 -0.04 3.06 3.22 1leeA1 TYR 272 HB3 0.08 0.08 0.02 -0.04 2.98 3.12 1leeA1 TYR 272 HD2 0.01 -0.05 0.04 -0.04 7.15 7.12 1leeA1 TYR 272 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.77 1leeA1 TYR 273 H -0.09 0.26 -0.04 -0.55 8.29 7.87 1leeA1 TYR 273 HA 0.09 0.29 1.09 -0.75 4.56 5.28 1leeA1 TYR 273 HB2 0.09 -0.09 0.10 -0.04 3.06 3.11 1leeA1 TYR 273 HB3 0.13 -0.01 -0.06 -0.04 2.98 3.01 1leeA1 TYR 273 HD2 0.22 -0.05 -0.22 -0.04 7.15 7.06 1leeA1 TYR 273 HE2 0.21 0.05 -0.11 -0.04 6.85 6.97 1leeA1 LEU 274 H -0.11 0.34 -0.11 -0.55 8.37 7.95 1leeA1 LEU 274 HA 0.04 0.15 1.00 -0.75 4.35 4.79 1leeA1 LEU 274 HB2 -0.12 0.05 0.09 -0.04 1.64 1.62 1leeA1 LEU 274 HB3 -0.04 -0.05 -0.07 -0.04 1.64 1.44 1leeA1 LEU 274 HG -0.36 0.02 -0.05 -0.04 1.64 1.20 1leeA1 LEU 274 HD13 -0.09 -0.04 -0.10 -0.04 0.93 0.66 1leeA1 LEU 274 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 1leeA1 GLN 275 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.82 1leeA1 GLN 275 HE22 -0.02 0.16 -0.02 -0.04 7.69 7.77 1leeA1 GLN 275 H -0.00 0.71 0.34 -0.55 8.47 8.97 1leeA1 GLN 275 HA 0.00 0.20 0.64 -0.75 4.36 4.45 1leeA1 GLN 275 HB2 -0.01 0.05 -0.01 -0.04 2.15 2.13 1leeA1 GLN 275 HB3 -0.08 -0.11 -0.02 -0.04 2.02 1.77 1leeA1 GLN 275 HG2 -0.01 -0.04 -0.02 -0.04 2.40 2.29 1leeA1 GLN 275 HG3 0.02 -0.16 0.11 -0.04 2.39 2.32 1leeA1 HIS 276 H 0.10 0.23 0.11 -0.55 8.41 8.30 1leeA1 HIS 276 HA 0.00 0.03 0.33 -0.75 4.63 4.24 1leeA1 HIS 276 HB2 0.02 0.28 1.02 -0.04 3.26 4.54 1leeA1 HIS 276 HB3 0.02 0.03 0.35 -0.04 3.20 3.56 1leeA1 HIS 276 HD2 0.02 0.02 -0.05 -0.04 6.97 6.92 1leeA1 HIS 276 HE1 0.06 -0.01 -0.19 -0.04 7.75 7.57 1leeA1 ILE 277 H 0.18 0.15 0.06 -0.55 8.25 8.09 1leeA1 ILE 277 HA 0.05 -0.14 0.32 -0.75 4.18 3.66 1leeA1 ILE 277 HB 0.02 0.12 0.24 -0.04 1.89 2.23 1leeA1 ILE 277 HG12 0.04 -0.24 -1.16 -0.04 1.49 0.09 1leeA1 ILE 277 HG13 0.00 0.07 -0.18 -0.04 1.21 1.06 1leeA1 ILE 277 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1leeA1 ILE 277 HD13 -0.01 0.05 -0.17 -0.04 0.88 0.71 1leeA1 GLU 278 H 0.03 -0.10 0.15 -0.55 8.60 8.13 1leeA1 GLU 278 HA 0.00 0.05 0.35 -0.75 4.29 3.94 1leeA1 GLU 278 HB2 -0.00 0.15 0.44 -0.04 2.09 2.63 1leeA1 GLU 278 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.08 1leeA1 GLU 278 HG2 0.01 0.14 -0.75 -0.04 2.34 1.70 1leeA1 GLU 278 HG3 0.00 -0.00 -0.06 -0.04 2.34 2.23 1leeA1 ASP 279 H -0.01 -0.22 0.09 -0.55 8.40 7.72 1leeA1 ASP 279 HA -0.10 0.31 0.63 -0.75 4.63 4.71 1leeA1 ASP 279 HB2 -0.17 0.04 0.03 -0.04 2.71 2.57 1leeA1 ASP 279 HB3 -0.13 -0.15 0.19 -0.04 2.70 2.57 1leeA1 VAL 280 H -0.13 0.11 0.02 -0.55 8.24 7.69 1leeA1 VAL 280 HA -0.04 0.17 0.79 -0.75 4.13 4.30 1leeA1 VAL 280 HB -0.06 0.01 0.07 -0.04 2.12 2.10 1leeA1 VAL 280 HG13 0.00 -0.01 0.11 -0.04 0.97 1.03 1leeA1 VAL 280 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 1leeA1 GLY 281 H -0.01 0.42 0.01 -0.55 8.43 8.30 1leeA1 GLY 281 HA2 -0.00 0.00 0.25 -0.51 4.01 3.75 1leeA1 GLY 281 HA3 0.00 0.16 0.78 -0.51 4.01 4.44 1leeA1 PRO 282 HA 0.01 0.19 0.55 -0.51 4.44 4.67 1leeA1 PRO 282 HB2 0.02 -0.38 0.16 -0.04 2.28 2.03 1leeA1 PRO 282 HB3 0.01 0.08 0.08 -0.04 2.02 2.16 1leeA1 PRO 282 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 1leeA1 PRO 282 HG3 0.01 0.06 0.00 -0.04 2.03 2.07 1leeA1 PRO 282 HD2 0.02 0.08 -0.10 -0.04 3.68 3.64 1leeA1 PRO 282 HD3 0.01 0.14 0.15 -0.04 3.65 3.92 1leeA1 GLY 283 H 0.02 0.23 -0.09 -0.55 8.43 8.04 1leeA1 GLY 283 HA2 0.02 -0.01 0.90 -0.51 4.01 4.41 1leeA1 GLY 283 HA3 0.03 0.03 0.39 -0.51 4.01 3.95 1leeA1 LEU 284 H 0.05 0.13 -0.11 -0.55 8.37 7.89 1leeA1 LEU 284 HA 0.10 0.20 0.80 -0.75 4.35 4.70 1leeA1 LEU 284 HB2 0.07 0.07 0.01 -0.04 1.64 1.76 1leeA1 LEU 284 HB3 0.09 -0.15 0.09 -0.04 1.64 1.63 1leeA1 LEU 284 HG 0.28 0.06 -0.22 -0.04 1.64 1.71 1leeA1 LEU 284 HD13 0.10 0.02 -0.04 -0.04 0.93 0.96 1leeA1 LEU 284 HD23 0.12 0.00 -0.02 -0.04 0.89 0.94 1leeA1 CYS 285 H 0.11 0.98 0.39 -0.55 8.50 9.43 1leeA1 CYS 285 HA 0.19 0.07 1.12 -0.75 4.58 5.21 1leeA1 CYS 285 HB2 0.05 0.01 -0.14 -0.04 2.97 2.86 1leeA1 CYS 285 HB3 0.02 0.12 -0.12 -0.04 2.97 2.96 1leeA1 MET 286 H -0.44 0.44 0.12 -0.55 8.47 8.05 1leeA1 MET 286 HA -0.11 0.21 1.00 -0.75 4.52 4.87 1leeA1 MET 286 HB2 -0.50 -0.05 -0.01 -0.04 2.15 1.55 1leeA1 MET 286 HB3 -0.36 -0.08 -0.00 -0.04 2.03 1.55 1leeA1 MET 286 HG2 -0.04 0.03 -0.47 -0.04 2.63 2.11 1leeA1 MET 286 HG3 0.00 0.05 0.07 -0.04 2.56 2.64 1leeA1 MET 286 HE3 -0.12 0.02 -0.10 -0.04 2.10 1.85 1leeA1 LEU 287 H 0.12 0.76 0.37 -0.55 8.37 9.07 1leeA1 LEU 287 HA 0.20 0.20 0.93 -0.75 4.35 4.93 1leeA1 LEU 287 HB2 0.21 -0.01 0.20 -0.04 1.64 2.01 1leeA1 LEU 287 HB3 0.18 -0.02 -0.05 -0.04 1.64 1.71 1leeA1 LEU 287 HG 0.37 0.04 -0.09 -0.04 1.64 1.92 1leeA1 LEU 287 HD13 0.18 -0.03 -0.25 -0.04 0.93 0.79 1leeA1 LEU 287 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.91 1leeA1 ASN 288 H 0.18 0.96 0.31 -0.55 8.53 9.42 1leeA1 ASN 288 HA 0.02 0.04 0.43 -0.75 4.76 4.50 1leeA1 ASN 288 HB2 0.07 0.05 0.07 -0.04 2.88 3.03 1leeA1 ASN 288 HB3 0.10 -0.04 0.31 -0.04 2.79 3.11 1leeA1 ASN 288 HD21 0.00 0.13 0.14 -0.04 7.03 7.26 1leeA1 ASN 288 HD22 0.04 0.03 0.06 -0.04 7.74 7.83 1leeA1 ILE 289 H 0.08 0.69 -0.16 -0.55 8.25 8.31 1leeA1 ILE 289 HA -0.03 0.34 0.95 -0.75 4.18 4.68 1leeA1 ILE 289 HB -0.01 -0.02 -0.08 -0.04 1.89 1.74 1leeA1 ILE 289 HG12 -0.23 0.03 -0.09 -0.04 1.49 1.16 1leeA1 ILE 289 HG13 -0.04 -0.07 -0.57 -0.04 1.21 0.49 1leeA1 ILE 289 HG23 -0.07 -0.02 -0.22 -0.04 0.93 0.58 1leeA1 ILE 289 HD13 -0.36 -0.01 -0.13 -0.04 0.88 0.35 1leeA1 ILE 290 H -0.01 0.53 0.37 -0.55 8.25 8.59 1leeA1 ILE 290 HA 0.18 0.22 0.72 -0.75 4.18 4.55 1leeA1 ILE 290 HB 0.07 0.02 0.17 -0.04 1.89 2.12 1leeA1 ILE 290 HG12 0.01 -0.05 -0.05 -0.04 1.49 1.36 1leeA1 ILE 290 HG13 0.02 0.03 -0.38 -0.04 1.21 0.84 1leeA1 ILE 290 HG23 0.02 0.04 -0.25 -0.04 0.93 0.69 1leeA1 ILE 290 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.74 1leeA1 GLY 291 H 0.15 0.19 0.14 -0.55 8.43 8.37 1leeA1 GLY 291 HA2 0.00 0.20 0.67 -0.51 4.01 4.38 1leeA1 GLY 291 HA3 0.06 -0.03 0.27 -0.51 4.01 3.80 1leeA1 LEU 292 H -0.01 1.05 0.37 -0.55 8.37 9.24 1leeA1 LEU 292 HA -0.02 0.06 0.77 -0.75 4.35 4.40 1leeA1 LEU 292 HB2 0.00 0.07 -0.37 -0.04 1.64 1.30 1leeA1 LEU 292 HB3 0.08 -0.05 -0.05 -0.04 1.64 1.58 1leeA1 LEU 292 HG -0.26 0.00 -0.21 -0.04 1.64 1.13 1leeA1 LEU 292 HD13 -0.13 -0.01 0.05 -0.04 0.93 0.80 1leeA1 LEU 292 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1leeA1 ASP 293 H -0.06 0.22 0.16 -0.55 8.40 8.18 1leeA1 ASP 293 HA 0.12 0.13 1.11 -0.75 4.63 5.23 1leeA1 ASP 293 HB2 -0.01 0.03 0.12 -0.04 2.71 2.81 1leeA1 ASP 293 HB3 0.03 0.13 -0.06 -0.04 2.70 2.76 1leeA1 PHE 294 H 0.29 0.18 0.15 -0.55 8.34 8.41 1leeA1 PHE 294 HA -0.02 0.18 0.76 -0.75 4.62 4.78 1leeA1 PHE 294 HB2 -0.04 0.23 0.02 -0.04 3.15 3.32 1leeA1 PHE 294 HB3 -0.03 -0.01 0.08 -0.04 3.06 3.06 1leeA1 PHE 294 HD2 -0.08 -0.02 -0.15 -0.04 7.28 6.99 1leeA1 PHE 294 HE2 -0.14 0.01 -0.18 -0.04 7.38 7.03 1leeA1 PHE 294 HZ -0.10 -0.03 -0.14 -0.04 7.32 7.00 1leeA1 PRO 295 HA 0.05 0.05 0.35 -0.51 4.44 4.39 1leeA1 PRO 295 HB2 0.07 -0.00 0.04 -0.04 2.28 2.34 1leeA1 PRO 295 HB3 0.04 0.04 0.06 -0.04 2.02 2.11 1leeA1 PRO 295 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 1leeA1 PRO 295 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 1leeA1 PRO 295 HD2 0.18 0.09 0.19 -0.04 3.68 4.10 1leeA1 PRO 295 HD3 0.06 0.14 0.17 -0.04 3.65 3.98 1leeA1 VAL 296 H 0.09 0.12 -0.22 -0.55 8.24 7.68 1leeA1 VAL 296 HA 0.04 0.22 0.80 -0.75 4.13 4.43 1leeA1 VAL 296 HB 0.03 0.06 0.11 -0.04 2.12 2.28 1leeA1 VAL 296 HG13 0.04 0.00 -0.14 -0.04 0.97 0.82 1leeA1 VAL 296 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 1leeA1 PRO 297 HA -0.00 -0.08 0.50 -0.51 4.44 4.35 1leeA1 PRO 297 HB2 0.05 0.03 0.13 -0.04 2.28 2.45 1leeA1 PRO 297 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 1leeA1 PRO 297 HG2 0.06 0.05 0.11 -0.04 2.03 2.21 1leeA1 PRO 297 HG3 0.05 0.00 0.11 -0.04 2.03 2.15 1leeA1 PRO 297 HD2 0.03 0.13 0.21 -0.04 3.68 4.01 1leeA1 PRO 297 HD3 0.04 0.22 0.20 -0.04 3.65 4.06 1leeA1 THR 298 H -0.12 0.12 0.29 -0.55 8.28 8.02 1leeA1 THR 298 HA -0.16 0.41 1.02 -0.75 4.39 4.90 1leeA1 THR 298 HB -1.29 -0.08 0.02 -0.04 4.32 2.92 1leeA1 THR 298 HG23 -0.94 -0.03 -0.23 -0.04 1.22 -0.02 1leeA1 PHE 299 H 0.01 0.63 0.36 -0.55 8.34 8.79 1leeA1 PHE 299 HA -0.14 0.28 0.65 -0.75 4.62 4.66 1leeA1 PHE 299 HB2 -0.21 -0.03 0.15 -0.04 3.15 3.02 1leeA1 PHE 299 HB3 -0.22 0.04 0.01 -0.04 3.06 2.85 1leeA1 PHE 299 HD2 -0.06 0.05 -0.10 -0.04 7.28 7.13 1leeA1 PHE 299 HE2 -0.21 -0.01 -0.08 -0.04 7.38 7.04 1leeA1 PHE 299 HZ -1.95 -0.02 -0.10 -0.04 7.32 5.21 1leeA1 ILE 300 H -0.06 0.24 0.14 -0.55 8.25 8.02 1leeA1 ILE 300 HA -0.14 0.14 1.07 -0.75 4.18 4.50 1leeA1 ILE 300 HB -0.00 -0.08 0.18 -0.04 1.89 1.94 1leeA1 ILE 300 HG12 -0.03 0.00 -0.02 -0.04 1.49 1.40 1leeA1 ILE 300 HG13 0.07 -0.01 -0.15 -0.04 1.21 1.08 1leeA1 ILE 300 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 1leeA1 ILE 300 HD13 0.18 -0.00 -0.06 -0.04 0.88 0.95 1leeA1 LEU 301 H -0.22 0.69 0.11 -0.55 8.37 8.41 1leeA1 LEU 301 HA -0.25 0.09 0.71 -0.75 4.35 4.15 1leeA1 LEU 301 HB2 -0.52 0.02 -0.03 -0.04 1.64 1.07 1leeA1 LEU 301 HB3 -0.74 0.01 0.11 -0.04 1.64 0.97 1leeA1 LEU 301 HG -1.89 0.03 -0.07 -0.04 1.64 -0.33 1leeA1 LEU 301 HD13 -0.91 -0.00 -0.18 -0.04 0.93 -0.20 1leeA1 LEU 301 HD23 -1.13 -0.01 -0.15 -0.04 0.89 -0.44 1leeA1 GLY 302 H -0.04 0.34 0.11 -0.55 8.43 8.30 1leeA1 GLY 302 HA2 0.00 0.28 0.68 -0.51 4.01 4.46 1leeA1 GLY 302 HA3 0.01 0.17 0.38 -0.51 4.01 4.06 1leeA1 ASP 303 H 0.03 0.85 0.31 -0.55 8.40 9.04 1leeA1 ASP 303 HA 0.06 -0.08 0.34 -0.75 4.63 4.19 1leeA1 ASP 303 HB2 0.04 0.10 0.10 -0.04 2.71 2.91 1leeA1 ASP 303 HB3 0.07 0.00 -0.10 -0.04 2.70 2.64 1leeA1 PRO 304 HA 0.09 0.14 0.61 -0.51 4.44 4.77 1leeA1 PRO 304 HB2 0.12 -0.10 -0.05 -0.04 2.28 2.21 1leeA1 PRO 304 HB3 0.14 0.27 0.17 -0.04 2.02 2.56 1leeA1 PRO 304 HG2 0.06 -0.04 0.07 -0.04 2.03 2.08 1leeA1 PRO 304 HG3 0.06 0.14 0.11 -0.04 2.03 2.30 1leeA1 PRO 304 HD2 0.05 -0.03 -0.57 -0.04 3.68 3.09 1leeA1 PRO 304 HD3 0.04 0.21 -0.35 -0.04 3.65 3.51 1leeA1 PHE 305 H 0.20 0.38 -0.25 -0.55 8.34 8.11 1leeA1 PHE 305 HA 0.05 0.07 0.50 -0.75 4.62 4.49 1leeA1 PHE 305 HB2 -0.04 -0.06 0.01 -0.04 3.15 3.02 1leeA1 PHE 305 HB3 -0.05 0.16 -0.04 -0.04 3.06 3.10 1leeA1 PHE 305 HD2 -0.01 0.03 -0.21 -0.04 7.28 7.06 1leeA1 PHE 305 HE2 -0.17 -0.01 -0.17 -0.04 7.38 6.99 1leeA1 PHE 305 HZ -0.74 -0.03 -0.14 -0.04 7.32 6.37 1leeA1 MET 306 H 0.18 0.37 -0.13 -0.55 8.47 8.34 1leeA1 MET 306 HA 0.03 0.21 0.37 -0.75 4.52 4.38 1leeA1 MET 306 HB2 0.02 0.03 -0.05 -0.04 2.15 2.11 1leeA1 MET 306 HB3 -0.00 -0.05 0.02 -0.04 2.03 1.96 1leeA1 MET 306 HG2 0.18 0.01 -0.09 -0.04 2.63 2.69 1leeA1 MET 306 HG3 0.21 0.09 -0.15 -0.04 2.56 2.67 1leeA1 MET 306 HE3 -0.10 -0.00 -0.05 -0.04 2.10 1.90 1leeA1 ARG 307 H -0.01 0.37 -0.47 -0.55 8.46 7.79 1leeA1 ARG 307 HA -0.10 0.01 0.51 -0.75 4.34 4.01 1leeA1 ARG 307 HB2 0.02 0.11 0.13 -0.04 1.90 2.12 1leeA1 ARG 307 HB3 0.01 -0.04 -0.07 -0.04 1.80 1.66 1leeA1 ARG 307 HG2 -0.10 0.08 -0.01 -0.04 1.67 1.59 1leeA1 ARG 307 HG3 -0.04 -0.02 -0.03 -0.04 1.67 1.54 1leeA1 ARG 307 HD2 -0.03 -0.08 0.06 -0.04 3.22 3.14 1leeA1 ARG 307 HD3 -0.04 -0.12 -0.01 -0.04 3.22 3.02 1leeA1 LYS 308 H -0.21 0.28 -0.23 -0.55 8.42 7.69 1leeA1 LYS 308 HA -0.27 0.09 0.71 -0.75 4.32 4.10 1leeA1 LYS 308 HB2 -1.04 -0.02 0.13 -0.04 1.87 0.90 1leeA1 LYS 308 HB3 -0.72 0.14 0.17 -0.04 1.79 1.34 1leeA1 LYS 308 HG2 -1.51 -0.04 -0.31 -0.04 1.46 -0.45 1leeA1 LYS 308 HG3 -0.80 -0.04 0.08 -0.04 1.46 0.67 1leeA1 LYS 308 HD2 -1.50 -0.08 0.10 -0.04 1.69 0.17 1leeA1 LYS 308 HD3 -0.73 0.13 0.11 -0.04 1.68 1.14 1leeA1 LYS 308 HE2 -0.53 -0.04 0.04 -0.04 2.99 2.42 1leeA1 LYS 308 HE3 -0.35 -0.03 0.04 -0.04 2.99 2.60 1leeA1 TYR 309 H -0.34 0.58 0.10 -0.55 8.29 8.07 1leeA1 TYR 309 HA -0.11 0.05 1.21 -0.75 4.56 4.96 1leeA1 TYR 309 HB2 -0.78 -0.02 -0.00 -0.04 3.06 2.21 1leeA1 TYR 309 HB3 -0.31 0.03 -0.07 -0.04 2.98 2.59 1leeA1 TYR 309 HD2 -0.87 0.06 -0.26 -0.04 7.15 6.04 1leeA1 TYR 309 HE2 -0.08 0.05 -0.04 -0.04 6.85 6.74 1leeA1 PHE 310 H 0.26 0.31 0.24 -0.55 8.34 8.60 1leeA1 PHE 310 HA 0.09 0.16 0.63 -0.75 4.62 4.74 1leeA1 PHE 310 HB2 0.23 0.10 0.01 -0.04 3.15 3.45 1leeA1 PHE 310 HB3 0.07 -0.01 -0.11 -0.04 3.06 2.97 1leeA1 PHE 310 HD2 -0.09 0.04 -0.16 -0.04 7.28 7.03 1leeA1 PHE 310 HE2 -0.13 -0.08 -0.26 -0.04 7.38 6.88 1leeA1 PHE 310 HZ 0.14 -0.14 -0.11 -0.04 7.32 7.17 1leeA1 THR 311 H -0.54 0.35 0.36 -0.55 8.28 7.90 1leeA1 THR 311 HA -0.52 0.35 1.23 -0.75 4.39 4.70 1leeA1 THR 311 HB -0.67 -0.04 0.01 -0.04 4.32 3.57 1leeA1 THR 311 HG23 -0.07 0.07 -0.24 -0.04 1.22 0.94 1leeA1 VAL 312 H -0.75 0.81 0.37 -0.55 8.24 8.12 1leeA1 VAL 312 HA -0.55 0.20 1.12 -0.75 4.13 4.14 1leeA1 VAL 312 HB -0.49 -0.13 0.05 -0.04 2.12 1.52 1leeA1 VAL 312 HG13 -0.14 -0.01 -0.25 -0.04 0.97 0.54 1leeA1 VAL 312 HG23 -0.38 0.02 -0.28 -0.04 0.95 0.27 1leeA1 PHE 313 H -0.54 0.86 0.39 -0.55 8.34 8.50 1leeA1 PHE 313 HA -0.98 0.21 1.00 -0.75 4.62 4.10 1leeA1 PHE 313 HB2 -2.78 -0.08 0.19 -0.04 3.15 0.45 1leeA1 PHE 313 HB3 -3.31 0.02 0.01 -0.04 3.06 -0.26 1leeA1 PHE 313 HD2 -1.60 0.04 -0.08 -0.04 7.28 5.60 1leeA1 PHE 313 HE2 -0.11 0.05 -0.04 -0.04 7.38 7.24 1leeA1 PHE 313 HZ -0.13 0.02 -0.10 -0.04 7.32 7.07 1leeA1 ASP 314 H -0.07 0.65 0.21 -0.55 8.40 8.65 1leeA1 ASP 314 HA 0.02 0.12 0.83 -0.75 4.63 4.84 1leeA1 ASP 314 HB2 0.10 0.05 -0.12 -0.04 2.71 2.69 1leeA1 ASP 314 HB3 0.19 -0.01 0.13 -0.04 2.70 2.97 1leeA1 TYR 315 H 0.23 0.56 0.40 -0.55 8.29 8.92 1leeA1 TYR 315 HA -0.04 0.06 0.51 -0.75 4.56 4.35 1leeA1 TYR 315 HB2 -0.08 0.16 0.19 -0.04 3.06 3.29 1leeA1 TYR 315 HB3 -0.32 -0.01 0.06 -0.04 2.98 2.66 1leeA1 TYR 315 HD2 -1.30 0.03 -0.16 -0.04 7.15 5.68 1leeA1 TYR 315 HE2 -0.44 -0.01 -0.15 -0.04 6.85 6.21 1leeA1 ASP 316 H 0.17 0.20 -0.04 -0.55 8.40 8.18 1leeA1 ASP 316 HA 0.15 0.12 0.35 -0.75 4.63 4.49 1leeA1 ASP 316 HB2 0.10 -0.05 0.05 -0.04 2.71 2.77 1leeA1 ASP 316 HB3 0.10 0.08 0.02 -0.04 2.70 2.85 1leeA1 ASN 317 H 0.16 -0.00 -0.28 -0.55 8.53 7.86 1leeA1 ASN 317 HA 0.22 0.26 0.70 -0.75 4.76 5.19 1leeA1 ASN 317 HB2 0.09 -0.05 -0.03 -0.04 2.88 2.84 1leeA1 ASN 317 HB3 0.05 0.04 0.05 -0.04 2.79 2.88 1leeA1 ASN 317 HD21 0.01 0.04 -0.11 -0.04 7.03 6.93 1leeA1 ASN 317 HD22 0.01 -0.04 -0.09 -0.04 7.74 7.58 1leeA1 HIS 318 H 0.18 0.23 -0.42 -0.55 8.41 7.86 1leeA1 HIS 318 HA 0.43 0.03 0.32 -0.75 4.63 4.65 1leeA1 HIS 318 HB2 0.04 0.11 0.06 -0.04 3.26 3.44 1leeA1 HIS 318 HB3 -0.10 -0.07 0.15 -0.04 3.20 3.15 1leeA1 HIS 318 HD2 0.15 0.08 -0.27 -0.04 6.97 6.89 1leeA1 HIS 318 HE1 0.18 -0.08 0.03 -0.04 7.75 7.84 1leeA1 SER 319 H 0.35 0.29 0.01 -0.55 8.46 8.56 1leeA1 SER 319 HA 0.19 0.08 0.92 -0.75 4.49 4.92 1leeA1 SER 319 HB2 0.23 0.03 -0.25 -0.04 3.95 3.92 1leeA1 SER 319 HB3 0.18 0.20 -0.46 -0.04 3.93 3.81 1leeA1 VAL 320 H 0.03 0.85 0.35 -0.55 8.24 8.92 1leeA1 VAL 320 HA -0.38 0.31 1.12 -0.75 4.13 4.43 1leeA1 VAL 320 HB -0.17 -0.04 0.07 -0.04 2.12 1.94 1leeA1 VAL 320 HG13 -0.62 0.03 -0.09 -0.04 0.97 0.25 1leeA1 VAL 320 HG23 0.07 -0.02 -0.13 -0.04 0.95 0.84 1leeA1 GLY 321 H -0.62 0.49 0.34 -0.55 8.43 8.10 1leeA1 GLY 321 HA2 -0.83 0.32 0.76 -0.51 4.01 3.74 1leeA1 GLY 321 HA3 -1.06 -0.06 0.15 -0.51 4.01 2.53 1leeA1 ILE 322 H -0.37 0.46 0.25 -0.55 8.25 8.04 1leeA1 ILE 322 HA -0.34 0.35 0.99 -0.75 4.18 4.44 1leeA1 ILE 322 HB -0.60 -0.06 0.01 -0.04 1.89 1.20 1leeA1 ILE 322 HG12 -0.39 0.07 -0.22 -0.04 1.49 0.90 1leeA1 ILE 322 HG13 -0.45 -0.06 -0.55 -0.04 1.21 0.11 1leeA1 ILE 322 HG23 -0.62 0.02 -0.13 -0.04 0.93 0.16 1leeA1 ILE 322 HD13 -0.75 -0.02 -0.17 -0.04 0.88 -0.10 1leeA1 ALA 323 H 0.00 0.71 0.28 -0.55 8.40 8.85 1leeA1 ALA 323 HA 0.14 0.21 0.80 -0.75 4.34 4.74 1leeA1 ALA 323 HB3 0.07 -0.01 -0.18 -0.04 1.41 1.25 1leeA1 LEU 324 H 0.24 0.26 0.21 -0.55 8.37 8.54 1leeA1 LEU 324 HA 0.02 0.11 0.59 -0.75 4.35 4.31 1leeA1 LEU 324 HB2 0.16 -0.05 0.21 -0.04 1.64 1.92 1leeA1 LEU 324 HB3 0.11 -0.04 0.16 -0.04 1.64 1.83 1leeA1 LEU 324 HG 0.03 -0.08 0.06 -0.04 1.64 1.61 1leeA1 LEU 324 HD13 0.02 0.03 -0.04 -0.04 0.93 0.91 1leeA1 LEU 324 HD23 -0.27 0.03 0.15 -0.04 0.89 0.76 1leeA1 ALA 325 H -0.01 0.56 0.46 -0.55 8.40 8.86 1leeA1 ALA 325 HA 0.28 0.10 0.69 -0.75 4.34 4.66 1leeA1 ALA 325 HB3 0.18 0.03 -0.05 -0.04 1.41 1.52 1leeA1 LYS 326 H 0.20 0.68 0.20 -0.55 8.42 8.95 1leeA1 LYS 326 HA 0.06 -0.04 0.60 -0.75 4.32 4.18 1leeA1 LYS 326 HB2 -0.02 0.08 -0.13 -0.04 1.87 1.77 1leeA1 LYS 326 HB3 -0.01 0.02 -0.08 -0.04 1.79 1.67 1leeA1 LYS 326 HG2 -0.03 -0.11 -0.03 -0.04 1.46 1.26 1leeA1 LYS 326 HG3 -0.04 -0.05 -0.36 -0.04 1.46 0.97 1leeA1 LYS 326 HD2 -0.12 -0.10 -0.08 -0.04 1.69 1.35 1leeA1 LYS 326 HD3 -0.17 0.20 -0.15 -0.04 1.68 1.51 1leeA1 LYS 326 HE2 -0.14 -0.11 0.07 -0.04 2.99 2.77 1leeA1 LYS 326 HE3 -0.10 0.15 0.05 -0.04 2.99 3.05 1leeA1 LYS 327 H 0.04 0.07 0.17 -0.55 8.42 8.14 1leeA1 LYS 327 HA 0.11 0.12 0.35 -0.75 4.32 4.14 1leeA1 LYS 327 HB2 0.03 -0.06 0.03 -0.04 1.87 1.84 1leeA1 LYS 327 HB3 0.07 -0.01 0.04 -0.04 1.79 1.85 1leeA1 LYS 327 HG2 0.04 -0.05 0.05 -0.04 1.46 1.46 1leeA1 LYS 327 HG3 0.06 0.07 0.08 -0.04 1.46 1.63 1leeA1 LYS 327 HD2 0.03 -0.03 0.06 -0.04 1.69 1.72 1leeA1 LYS 327 HD3 0.04 0.13 0.20 -0.04 1.68 2.01 1leeA1 LYS 327 HE2 0.01 -0.01 0.06 -0.04 2.99 3.01 1leeA1 LYS 327 HE3 0.01 -0.05 0.12 -0.04 2.99 3.03 1leeA1 ASN 328 H -0.02 0.10 -0.23 -0.55 8.53 7.84 1leeA1 ASN 328 HA -0.27 0.14 0.33 -0.75 4.76 4.19 1leeA1 ASN 328 HB2 0.03 -0.07 -0.31 -0.04 2.88 2.49 1leeA1 ASN 328 HB3 0.01 -0.00 -0.08 -0.04 2.79 2.67 1leeA1 ASN 328 HD21 0.12 0.08 -0.01 -0.04 7.03 7.18 1leeA1 ASN 328 HD22 0.09 -0.06 -0.04 -0.04 7.74 7.70 1leeA1 LEU 329 H -0.00 0.11 0.00 -0.55 8.37 7.94 1leeA1 LEU 329 HA -0.06 0.24 0.57 -0.75 4.35 4.35 1leeA1 LEU 329 HB2 0.13 -0.02 0.08 -0.04 1.64 1.78 1leeA1 LEU 329 HB3 0.05 -0.02 0.04 -0.04 1.64 1.67 1leeA1 LEU 329 HG 0.17 0.08 -0.13 -0.04 1.64 1.72 1leeA1 LEU 329 HD13 0.51 -0.02 -0.08 -0.04 0.93 1.29 1leeA1 LEU 329 HD23 -0.16 0.02 -0.13 -0.04 0.89 0.58