============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 17 0.840 18.146 11.529 8.911 -99.200 -91.000 PHE 32 1.000 28.625 14.647 9.253 -99.200 -91.000 TRP 40 1.040 32.834 7.240 18.270 -99.200 -91.000 TRP6 40 1.020 32.596 5.001 17.534 -99.200 -91.000 PHE 42 1.000 32.584 0.402 13.982 -99.200 -91.000 HIS 54 0.900 30.970 -1.358 11.034 -99.200 -91.000 TYR 57 0.840 42.379 6.834 10.780 -99.200 -91.000 TYR 69 0.840 47.039 14.029 24.407 -99.200 -91.000 TRP 71 1.040 38.886 7.749 21.620 -99.200 -91.000 TRP6 71 1.020 36.751 6.871 21.167 -99.200 -91.000 TYR 75 0.840 27.845 8.200 21.963 -99.200 -91.000 PHE 86 1.000 46.534 6.807 15.915 -99.200 -91.000 HIS 98 0.900 44.625 20.557 5.402 -99.200 -91.000 PHE 112 1.000 28.257 3.109 19.173 -99.200 -91.000 PHE 126 1.000 28.253 25.311 21.289 -99.200 -91.000 PHE 140 1.000 35.015 19.033 9.247 -99.200 -91.000 PHE 141 1.000 30.985 25.113 13.176 -99.200 -91.000 PHE 153 1.000 26.691 22.608 12.637 -99.200 -91.000 HIS 159 0.900 9.532 9.553 6.351 -99.200 -91.000 TYR 165 0.840 24.456 17.161 8.796 -99.200 -91.000 PHE 167 1.000 29.583 20.966 7.823 -99.200 -91.000 PHE 169 1.000 26.134 26.858 1.243 -99.200 -91.000 TYR 175 0.840 15.556 29.480 4.861 -99.200 -91.000 TYR 181 0.840 19.379 33.348 12.779 -99.200 -91.000 PHE 190 1.000 24.332 18.355 25.929 -99.200 -91.000 TRP 191 1.040 25.067 23.196 18.607 -99.200 -91.000 TRP6 191 1.020 25.550 25.385 17.829 -99.200 -91.000 PHE 193 1.000 15.594 24.691 20.799 -99.200 -91.000 TYR 198 0.840 3.227 21.563 25.924 -99.200 -91.000 PHE 208 1.000 9.310 21.880 26.253 -99.200 -91.000 TYR 229 0.840 1.203 13.552 20.162 -99.200 -91.000 TYR 230 0.840 2.186 9.053 22.155 -99.200 -91.000 TYR 245 0.840 2.552 6.383 25.753 -99.200 -91.000 PHE 247 1.000 1.011 5.837 16.742 -99.200 -91.000 PHE 256 1.000 5.384 19.026 20.737 -99.200 -91.000 TYR 263 0.840 9.562 29.000 13.203 -99.200 -91.000 TYR 274 0.840 11.297 5.379 14.128 -99.200 -91.000 PHE 295 1.000 18.687 17.872 28.921 -99.200 -91.000 PHE 298 1.000 12.770 20.717 21.155 -99.200 -91.000 PHE 302 1.000 11.849 20.938 16.342 -99.200 -91.000 TYR 307 0.840 18.594 25.316 5.952 -99.200 -91.000 PHE 310 1.000 22.454 22.705 14.629 -99.200 -91.000 PHE 319 1.000 15.080 26.336 15.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aptE1 ALA 1 HA 0.02 0.11 0.23 -0.75 4.34 3.94 1aptE1 ALA 1 HB3 0.03 -0.03 -0.01 -0.04 1.41 1.36 1aptE1 ALA 2 H 0.04 0.52 0.29 -0.55 8.40 8.71 1aptE1 ALA 2 HA 0.03 0.18 0.96 -0.75 4.34 4.76 1aptE1 ALA 2 HB3 0.04 -0.02 0.01 -0.04 1.41 1.40 1aptE1 SER 3 H 0.06 0.47 0.30 -0.55 8.46 8.74 1aptE1 SER 3 HA 0.25 0.27 0.56 -0.75 4.49 4.81 1aptE1 SER 3 HB2 0.17 -0.02 0.07 -0.04 3.95 4.12 1aptE1 SER 3 HB3 0.06 0.09 -0.17 -0.04 3.93 3.87 1aptE1 GLY 4 H 0.42 0.48 0.41 -0.55 8.43 9.20 1aptE1 GLY 4 HA2 0.14 0.06 0.53 -0.51 4.01 4.22 1aptE1 GLY 4 HA3 0.20 0.26 0.47 -0.51 4.01 4.42 1aptE1 VAL 5 H 0.19 0.31 0.28 -0.55 8.24 8.47 1aptE1 VAL 5 HA 0.33 0.28 1.18 -0.75 4.13 5.16 1aptE1 VAL 5 HB 0.16 -0.02 0.12 -0.04 2.12 2.34 1aptE1 VAL 5 HG13 0.14 -0.01 -0.20 -0.04 0.97 0.86 1aptE1 VAL 5 HG23 0.36 -0.01 -0.12 -0.04 0.95 1.15 1aptE1 ALA 6 H 0.30 0.74 0.40 -0.55 8.40 9.28 1aptE1 ALA 6 HA 0.10 0.10 0.93 -0.75 4.34 4.72 1aptE1 ALA 6 HB3 0.19 0.01 0.02 -0.04 1.41 1.59 1aptE1 THR 7 H 0.04 0.14 0.22 -0.55 8.28 8.13 1aptE1 THR 7 HA 0.04 0.25 0.97 -0.75 4.39 4.89 1aptE1 THR 7 HB 0.01 -0.06 0.17 -0.04 4.32 4.40 1aptE1 THR 7 HG23 0.01 0.05 -0.02 -0.04 1.22 1.22 1aptE1 ASN 8 H 0.02 0.39 0.11 -0.55 8.53 8.49 1aptE1 ASN 8 HA -0.01 0.38 0.83 -0.75 4.76 5.20 1aptE1 ASN 8 HB2 0.15 -0.05 -0.09 -0.04 2.88 2.85 1aptE1 ASN 8 HB3 0.12 -0.04 -0.20 -0.04 2.79 2.62 1aptE1 ASN 8 HD21 -0.34 0.21 -0.13 -0.04 7.03 6.73 1aptE1 ASN 8 HD22 -0.43 -0.05 -0.37 -0.04 7.74 6.85 1aptE1 THR 9 H 0.03 0.44 0.32 -0.55 8.28 8.52 1aptE1 THR 9 HA 0.02 0.19 0.97 -0.75 4.39 4.83 1aptE1 THR 9 HB -0.04 -0.04 0.02 -0.04 4.32 4.21 1aptE1 THR 9 HG23 -0.05 0.06 -0.03 -0.04 1.22 1.16 1aptE1 PRO 10 HA -0.72 0.20 0.72 -0.51 4.44 4.13 1aptE1 PRO 10 HB2 -0.31 0.08 0.15 -0.04 2.28 2.15 1aptE1 PRO 10 HB3 -0.87 0.09 0.17 -0.04 2.02 1.37 1aptE1 PRO 10 HG2 -0.12 -0.01 0.05 -0.04 2.03 1.91 1aptE1 PRO 10 HG3 -0.03 0.05 0.12 -0.04 2.03 2.13 1aptE1 PRO 10 HD2 -0.04 0.06 0.05 -0.04 3.68 3.71 1aptE1 PRO 10 HD3 0.08 0.25 0.11 -0.04 3.65 4.05 1aptE1 THR 11 H -0.26 0.45 0.32 -0.55 8.28 8.24 1aptE1 THR 11 HA -0.09 0.17 0.68 -0.75 4.39 4.39 1aptE1 THR 11 HB -0.05 -0.04 0.16 -0.04 4.32 4.35 1aptE1 THR 11 HG23 -0.06 0.04 -0.08 -0.04 1.22 1.08 1aptE1 ALA 12 H -0.05 0.13 0.15 -0.55 8.40 8.08 1aptE1 ALA 12 HA -0.07 0.04 0.43 -0.75 4.34 3.99 1aptE1 ALA 12 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 1aptE1 ASN 13 H -0.09 0.13 0.23 -0.55 8.53 8.26 1aptE1 ASN 13 HA -0.14 0.08 0.41 -0.75 4.76 4.35 1aptE1 ASN 13 HB2 -0.14 0.11 -0.16 -0.04 2.88 2.65 1aptE1 ASN 13 HB3 -0.80 0.13 0.13 -0.04 2.79 2.21 1aptE1 ASN 13 HD21 -0.07 -0.03 -0.04 -0.04 7.03 6.84 1aptE1 ASN 13 HD22 -0.06 0.02 -0.18 -0.04 7.74 7.48 1aptE1 ASP 14 H -0.09 0.53 -0.36 -0.55 8.40 7.93 1aptE1 ASP 14 HA -0.26 -0.04 0.30 -0.75 4.63 3.89 1aptE1 ASP 14 HB2 0.17 0.32 0.09 -0.04 2.71 3.24 1aptE1 ASP 14 HB3 0.19 -0.02 0.17 -0.04 2.70 3.00 1aptE1 GLU 15 H 0.01 0.35 -0.31 -0.55 8.60 8.11 1aptE1 GLU 15 HA 0.26 0.09 0.37 -0.75 4.29 4.25 1aptE1 GLU 15 HB2 0.13 0.18 0.05 -0.04 2.09 2.40 1aptE1 GLU 15 HB3 0.05 -0.13 0.01 -0.04 1.99 1.88 1aptE1 GLU 15 HG2 0.07 -0.07 -0.17 -0.04 2.34 2.13 1aptE1 GLU 15 HG3 0.12 0.00 0.05 -0.04 2.34 2.47 1aptE1 GLU 16 H -0.06 0.09 -0.06 -0.55 8.60 8.02 1aptE1 GLU 16 HA 0.17 0.20 0.45 -0.75 4.29 4.36 1aptE1 GLU 16 HB2 0.10 -0.00 0.05 -0.04 2.09 2.19 1aptE1 GLU 16 HB3 0.08 0.09 -0.12 -0.04 1.99 1.99 1aptE1 GLU 16 HG2 0.01 -0.09 -0.12 -0.04 2.34 2.09 1aptE1 GLU 16 HG3 0.00 0.04 -0.33 -0.04 2.34 2.01 1aptE1 TYR 17 H 0.27 0.24 0.13 -0.55 8.29 8.37 1aptE1 TYR 17 HA 0.02 0.23 0.74 -0.75 4.56 4.79 1aptE1 TYR 17 HB2 0.08 -0.00 0.07 -0.04 3.06 3.17 1aptE1 TYR 17 HB3 0.03 -0.02 -0.09 -0.04 2.98 2.85 1aptE1 TYR 17 HD2 0.04 -0.05 -0.21 -0.04 7.15 6.89 1aptE1 TYR 17 HE2 0.06 0.15 0.00 -0.04 6.85 7.02 1aptE1 ILE 18 H 0.00 0.66 0.29 -0.55 8.25 8.66 1aptE1 ILE 18 HA -0.04 0.31 0.81 -0.75 4.18 4.51 1aptE1 ILE 18 HB -0.05 -0.04 -0.12 -0.04 1.89 1.65 1aptE1 ILE 18 HG12 -0.05 -0.03 -0.08 -0.04 1.49 1.29 1aptE1 ILE 18 HG13 -0.05 0.07 0.16 -0.04 1.21 1.35 1aptE1 ILE 18 HG23 -0.01 0.01 -0.43 -0.04 0.93 0.46 1aptE1 ILE 18 HD13 -0.05 0.03 -0.06 -0.04 0.88 0.76 1aptE1 THR 19 H -0.16 0.61 0.33 -0.55 8.28 8.51 1aptE1 THR 19 HA -0.15 0.32 0.95 -0.75 4.39 4.76 1aptE1 THR 19 HB -1.29 -0.07 -0.01 -0.04 4.32 2.91 1aptE1 THR 19 HG23 -0.33 0.08 -0.13 -0.04 1.22 0.79 1aptE1 PRO 20 HA -0.05 0.28 0.67 -0.51 4.44 4.83 1aptE1 PRO 20 HB2 -0.04 -0.02 -0.03 -0.04 2.28 2.15 1aptE1 PRO 20 HB3 -0.04 0.04 0.04 -0.04 2.02 2.02 1aptE1 PRO 20 HG2 -0.03 -0.05 0.16 -0.04 2.03 2.06 1aptE1 PRO 20 HG3 -0.03 0.07 0.10 -0.04 2.03 2.12 1aptE1 PRO 20 HD2 -0.08 0.20 0.35 -0.04 3.68 4.10 1aptE1 PRO 20 HD3 -0.07 0.20 0.22 -0.04 3.65 3.96 1aptE1 VAL 21 H -0.05 0.63 0.40 -0.55 8.24 8.67 1aptE1 VAL 21 HA -0.09 0.22 0.92 -0.75 4.13 4.42 1aptE1 VAL 21 HB -0.09 -0.02 0.03 -0.04 2.12 1.99 1aptE1 VAL 21 HG13 -0.24 -0.01 -0.27 -0.04 0.97 0.41 1aptE1 VAL 21 HG23 0.03 0.01 -0.26 -0.04 0.95 0.70 1aptE1 THR 22 H -0.09 0.57 0.28 -0.55 8.28 8.49 1aptE1 THR 22 HA -0.04 0.31 0.75 -0.75 4.39 4.65 1aptE1 THR 22 HB -0.04 -0.07 0.02 -0.04 4.32 4.20 1aptE1 THR 22 HG23 -0.01 -0.03 -0.41 -0.04 1.22 0.72 1aptE1 ILE 23 H -0.04 0.90 0.22 -0.55 8.25 8.78 1aptE1 ILE 23 HA -0.09 0.31 1.04 -0.75 4.18 4.69 1aptE1 ILE 23 HB -0.20 0.02 0.02 -0.04 1.89 1.70 1aptE1 ILE 23 HG12 -0.19 0.01 -0.22 -0.04 1.49 1.04 1aptE1 ILE 23 HG13 -0.15 -0.07 -0.61 -0.04 1.21 0.34 1aptE1 ILE 23 HG23 -0.45 -0.00 -0.23 -0.04 0.93 0.21 1aptE1 ILE 23 HD13 -0.24 0.00 -0.20 -0.04 0.88 0.39 1aptE1 GLY 24 H -0.00 0.62 0.23 -0.55 8.43 8.73 1aptE1 GLY 24 HA2 0.05 0.03 0.34 -0.51 4.01 3.93 1aptE1 GLY 24 HA3 0.12 0.05 0.40 -0.51 4.01 4.07 1aptE1 GLY 25 H 0.01 0.06 -0.34 -0.55 8.43 7.62 1aptE1 GLY 25 HA2 0.01 -0.01 0.22 -0.51 4.01 3.72 1aptE1 GLY 25 HA3 0.02 0.16 0.46 -0.51 4.01 4.14 1aptE1 THR 26 H 0.05 0.56 -0.47 -0.55 8.28 7.87 1aptE1 THR 26 HA 0.02 0.18 0.92 -0.75 4.39 4.75 1aptE1 THR 26 HB 0.09 -0.00 0.02 -0.04 4.32 4.39 1aptE1 THR 26 HG23 0.04 0.05 -0.19 -0.04 1.22 1.09 1aptE1 THR 27 H 0.00 0.18 0.13 -0.55 8.28 8.05 1aptE1 THR 27 HA -0.03 0.20 0.70 -0.75 4.39 4.51 1aptE1 THR 27 HB -0.02 0.01 0.06 -0.04 4.32 4.34 1aptE1 THR 27 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94 1aptE1 LEU 28 H -0.04 0.69 0.41 -0.55 8.37 8.88 1aptE1 LEU 28 HA -0.02 0.18 0.87 -0.75 4.35 4.62 1aptE1 LEU 28 HB2 -0.06 -0.04 -0.10 -0.04 1.64 1.40 1aptE1 LEU 28 HB3 -0.04 0.04 -0.01 -0.04 1.64 1.59 1aptE1 LEU 28 HG -0.05 -0.02 -0.13 -0.04 1.64 1.40 1aptE1 LEU 28 HD13 0.04 0.05 -0.08 -0.04 0.93 0.91 1aptE1 LEU 28 HD23 0.04 -0.04 -0.64 -0.04 0.89 0.20 1aptE1 ASN 29 H -0.05 0.20 0.11 -0.55 8.53 8.24 1aptE1 ASN 29 HA -0.06 0.12 0.61 -0.75 4.76 4.68 1aptE1 ASN 29 HB2 -0.06 0.03 0.16 -0.04 2.88 2.97 1aptE1 ASN 29 HB3 -0.06 0.07 0.00 -0.04 2.79 2.76 1aptE1 ASN 29 HD21 -0.05 -0.01 -0.06 -0.04 7.03 6.88 1aptE1 ASN 29 HD22 -0.06 0.09 -0.01 -0.04 7.74 7.72 1aptE1 LEU 30 H -0.03 0.74 0.27 -0.55 8.37 8.80 1aptE1 LEU 30 HA -0.08 0.22 1.07 -0.75 4.35 4.80 1aptE1 LEU 30 HB2 0.13 0.01 -0.16 -0.04 1.64 1.59 1aptE1 LEU 30 HB3 -0.08 -0.06 -0.31 -0.04 1.64 1.14 1aptE1 LEU 30 HG -0.07 0.06 -0.34 -0.04 1.64 1.24 1aptE1 LEU 30 HD13 -0.19 0.00 -0.33 -0.04 0.93 0.37 1aptE1 LEU 30 HD23 -0.17 -0.01 -0.56 -0.04 0.89 0.12 1aptE1 ASN 31 H -0.06 0.60 0.40 -0.55 8.53 8.93 1aptE1 ASN 31 HA 0.08 0.39 0.79 -0.75 4.76 5.26 1aptE1 ASN 31 HB2 0.04 0.01 0.06 -0.04 2.88 2.94 1aptE1 ASN 31 HB3 0.00 -0.07 0.22 -0.04 2.79 2.90 1aptE1 ASN 31 HD21 0.10 0.05 -0.02 -0.04 7.03 7.12 1aptE1 ASN 31 HD22 0.09 -0.03 -0.04 -0.04 7.74 7.72 1aptE1 PHE 32 H 0.19 0.28 0.15 -0.55 8.34 8.41 1aptE1 PHE 32 HA -0.18 0.14 0.58 -0.75 4.62 4.40 1aptE1 PHE 32 HB2 -0.30 0.02 0.08 -0.04 3.15 2.90 1aptE1 PHE 32 HB3 -0.50 -0.04 -0.10 -0.04 3.06 2.38 1aptE1 PHE 32 HD2 -0.81 -0.08 -0.29 -0.04 7.28 6.06 1aptE1 PHE 32 HE2 -0.19 0.02 -0.15 -0.04 7.38 7.01 1aptE1 PHE 32 HZ -0.31 0.02 -0.14 -0.04 7.32 6.85 1aptE1 ASP 33 H -0.03 0.73 0.28 -0.55 8.40 8.83 1aptE1 ASP 33 HA 0.13 0.03 0.83 -0.75 4.63 4.86 1aptE1 ASP 33 HB2 0.09 0.17 -0.18 -0.04 2.71 2.75 1aptE1 ASP 33 HB3 0.09 0.04 0.05 -0.04 2.70 2.85 1aptE1 THR 34 H 0.12 0.09 0.14 -0.55 8.28 8.08 1aptE1 THR 34 HA 0.12 0.05 0.38 -0.75 4.39 4.19 1aptE1 THR 34 HB 0.09 0.13 0.12 -0.04 4.32 4.61 1aptE1 THR 34 HG23 -0.45 0.03 -0.04 -0.04 1.22 0.72 1aptE1 GLY 35 H 0.23 -0.08 -0.53 -0.55 8.43 7.50 1aptE1 GLY 35 HA2 0.44 0.19 0.60 -0.51 4.01 4.73 1aptE1 GLY 35 HA3 0.29 -0.02 0.22 -0.51 4.01 3.99 1aptE1 SER 36 H 0.26 0.36 -0.08 -0.55 8.46 8.45 1aptE1 SER 36 HA 0.29 0.30 0.70 -0.75 4.49 5.02 1aptE1 SER 36 HB2 0.29 -0.03 0.08 -0.04 3.95 4.25 1aptE1 SER 36 HB3 0.42 0.08 -0.18 -0.04 3.93 4.22 1aptE1 ALA 37 H 0.15 0.25 -0.00 -0.55 8.40 8.25 1aptE1 ALA 37 HA 0.09 0.14 0.69 -0.75 4.34 4.50 1aptE1 ALA 37 HB3 0.08 0.05 -0.30 -0.04 1.41 1.20 1aptE1 ASP 38 H 0.14 0.11 -0.08 -0.55 8.40 8.02 1aptE1 ASP 38 HA -0.01 0.23 0.89 -0.75 4.63 4.99 1aptE1 ASP 38 HB2 0.21 -0.03 -0.01 -0.04 2.71 2.84 1aptE1 ASP 38 HB3 -0.03 0.08 -0.22 -0.04 2.70 2.49 1aptE1 LEU 39 H -0.10 0.29 0.10 -0.55 8.37 8.11 1aptE1 LEU 39 HA -0.18 0.24 0.94 -0.75 4.35 4.60 1aptE1 LEU 39 HB2 -0.11 -0.10 0.12 -0.04 1.64 1.51 1aptE1 LEU 39 HB3 -0.13 0.14 0.28 -0.04 1.64 1.88 1aptE1 LEU 39 HG -0.25 -0.08 0.05 -0.04 1.64 1.33 1aptE1 LEU 39 HD13 -0.14 0.00 -0.07 -0.04 0.93 0.67 1aptE1 LEU 39 HD23 -0.23 0.05 -0.20 -0.04 0.89 0.47 1aptE1 TRP 40 H -0.33 0.53 0.25 -0.55 7.97 7.87 1aptE1 TRP 40 HA -0.43 0.28 0.95 -0.75 4.62 4.66 1aptE1 TRP 40 HB2 -0.83 0.13 -0.03 -0.04 3.23 2.45 1aptE1 TRP 40 HB3 -1.04 -0.11 -0.23 -0.04 3.23 1.81 1aptE1 TRP 40 HD1 -0.05 -0.02 -0.17 -0.04 7.22 6.94 1aptE1 TRP 40 HE1 0.21 -0.02 -0.13 -0.04 10.20 10.23 1aptE1 TRP 40 HE3 0.04 0.21 -0.40 -0.04 7.59 7.40 1aptE1 TRP 40 HZ2 -1.52 -0.01 -0.13 -0.04 7.44 5.73 1aptE1 TRP 40 HZ3 -0.43 0.06 -0.30 -0.04 7.13 6.42 1aptE1 TRP 40 HH2 -0.60 0.07 -0.13 -0.04 7.19 6.49 1aptE1 VAL 41 H 0.26 0.55 0.30 -0.55 8.24 8.80 1aptE1 VAL 41 HA -0.13 0.25 1.08 -0.75 4.13 4.57 1aptE1 VAL 41 HB 0.07 0.17 0.11 -0.04 2.12 2.44 1aptE1 VAL 41 HG13 -0.17 -0.03 -0.35 -0.04 0.97 0.38 1aptE1 VAL 41 HG23 0.04 -0.02 -0.20 -0.04 0.95 0.73 1aptE1 PHE 42 H 0.41 0.63 0.29 -0.55 8.34 9.11 1aptE1 PHE 42 HA 0.23 0.01 0.53 -0.75 4.62 4.64 1aptE1 PHE 42 HB2 0.03 0.11 0.21 -0.04 3.15 3.46 1aptE1 PHE 42 HB3 0.04 0.04 -0.03 -0.04 3.06 3.07 1aptE1 PHE 42 HD2 -0.14 0.01 -0.22 -0.04 7.28 6.89 1aptE1 PHE 42 HE2 -0.14 0.02 -0.11 -0.04 7.38 7.11 1aptE1 PHE 42 HZ 0.11 0.17 -0.12 -0.04 7.32 7.43 1aptE1 SER 43 H 0.17 0.26 0.25 -0.55 8.46 8.59 1aptE1 SER 43 HA 0.17 0.21 1.02 -0.75 4.49 5.14 1aptE1 SER 43 HB2 0.08 0.03 0.17 -0.04 3.95 4.19 1aptE1 SER 43 HB3 0.26 -0.03 -0.12 -0.04 3.93 4.00 1aptE1 THR 44 H -0.01 0.41 0.27 -0.55 8.28 8.41 1aptE1 THR 44 HA 0.04 0.18 0.50 -0.75 4.39 4.35 1aptE1 THR 44 HB -0.01 0.03 0.14 -0.04 4.32 4.44 1aptE1 THR 44 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 1aptE1 GLU 45 H 0.05 0.01 -0.48 -0.55 8.60 7.64 1aptE1 GLU 45 HA 0.03 0.10 0.62 -0.75 4.29 4.29 1aptE1 GLU 45 HB2 0.09 0.19 -0.05 -0.04 2.09 2.28 1aptE1 GLU 45 HB3 0.06 -0.02 0.11 -0.04 1.99 2.09 1aptE1 GLU 45 HG2 0.06 0.02 -0.04 -0.04 2.34 2.34 1aptE1 GLU 45 HG3 0.04 -0.12 -0.04 -0.04 2.34 2.18 1aptE1 LEU 46 H 0.05 0.20 -0.25 -0.55 8.37 7.82 1aptE1 LEU 46 HA 0.00 0.19 0.60 -0.75 4.35 4.39 1aptE1 LEU 46 HB2 0.07 0.12 -0.01 -0.04 1.64 1.78 1aptE1 LEU 46 HB3 0.03 0.03 -0.12 -0.04 1.64 1.53 1aptE1 LEU 46 HG 0.01 0.05 -0.08 -0.04 1.64 1.58 1aptE1 LEU 46 HD13 -0.14 0.00 -0.08 -0.04 0.93 0.67 1aptE1 LEU 46 HD23 -0.10 0.02 -0.36 -0.04 0.89 0.41 1aptE1 PRO 47 HA 0.02 0.08 0.39 -0.51 4.44 4.42 1aptE1 PRO 47 HB2 0.04 -0.13 0.01 -0.04 2.28 2.16 1aptE1 PRO 47 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1aptE1 PRO 47 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 1aptE1 PRO 47 HG3 0.00 0.09 0.13 -0.04 2.03 2.21 1aptE1 PRO 47 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 1aptE1 PRO 47 HD3 -0.01 0.34 0.28 -0.04 3.65 4.22 1aptE1 ALA 48 H 0.03 0.15 0.18 -0.55 8.40 8.22 1aptE1 ALA 48 HA 0.06 0.16 0.37 -0.75 4.34 4.17 1aptE1 ALA 48 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1aptE1 SER 49 H 0.05 0.06 -0.21 -0.55 8.46 7.80 1aptE1 SER 49 HA 0.06 0.10 0.35 -0.75 4.49 4.24 1aptE1 SER 49 HB2 0.05 0.06 0.08 -0.04 3.95 4.10 1aptE1 SER 49 HB3 0.04 -0.03 0.07 -0.04 3.93 3.98 1aptE1 GLN 50 H 0.08 0.41 -0.46 -0.55 8.47 7.95 1aptE1 GLN 50 HA 0.16 0.21 0.71 -0.75 4.36 4.69 1aptE1 GLN 50 HB2 0.07 0.11 -0.01 -0.04 2.15 2.28 1aptE1 GLN 50 HB3 0.10 -0.01 0.02 -0.04 2.02 2.10 1aptE1 GLN 50 HG2 0.09 0.06 -0.05 -0.04 2.40 2.46 1aptE1 GLN 50 HG3 0.06 -0.14 -0.12 -0.04 2.39 2.15 1aptE1 GLN 50 HE21 0.01 -0.01 0.04 -0.04 6.97 6.96 1aptE1 GLN 50 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.64 1aptE1 GLN 51 H 0.13 0.31 -0.24 -0.55 8.47 8.12 1aptE1 GLN 51 HA 0.28 0.07 0.47 -0.75 4.36 4.43 1aptE1 GLN 51 HB2 0.11 0.06 -0.01 -0.04 2.15 2.28 1aptE1 GLN 51 HB3 0.14 -0.07 -0.02 -0.04 2.02 2.03 1aptE1 GLN 51 HG2 0.14 0.03 -0.11 -0.04 2.40 2.41 1aptE1 GLN 51 HG3 0.10 0.14 -0.20 -0.04 2.39 2.39 1aptE1 GLN 51 HE21 0.04 -0.06 0.02 -0.04 6.97 6.93 1aptE1 GLN 51 HE22 0.05 0.68 -0.20 -0.04 7.69 8.18 1aptE1 SER 52 H 0.16 0.08 -0.54 -0.55 8.46 7.61 1aptE1 SER 52 HA 0.09 -0.06 0.45 -0.75 4.49 4.22 1aptE1 SER 52 HB2 0.11 0.25 0.06 -0.04 3.95 4.33 1aptE1 SER 52 HB3 0.07 -0.01 -0.10 -0.04 3.93 3.85 1aptE1 GLY 53 H 0.02 0.09 0.21 -0.55 8.43 8.21 1aptE1 GLY 53 HA2 -0.09 -0.06 0.33 -0.51 4.01 3.68 1aptE1 GLY 53 HA3 -0.13 0.17 0.67 -0.51 4.01 4.21 1aptE1 HIS 54 H 0.06 0.34 0.01 -0.55 8.41 8.28 1aptE1 HIS 54 HA -0.13 0.21 0.93 -0.75 4.63 4.89 1aptE1 HIS 54 HB2 -0.03 0.09 -0.19 -0.04 3.26 3.09 1aptE1 HIS 54 HB3 -0.26 0.03 -0.09 -0.04 3.20 2.83 1aptE1 HIS 54 HD2 0.03 0.13 -0.60 -0.04 6.97 6.48 1aptE1 HIS 54 HE1 -0.34 0.23 0.19 -0.04 7.75 7.78 1aptE1 SER 55 H -0.00 0.15 0.17 -0.55 8.46 8.24 1aptE1 SER 55 HA 0.03 0.09 0.64 -0.75 4.49 4.50 1aptE1 SER 55 HB2 -0.00 -0.13 0.19 -0.04 3.95 3.97 1aptE1 SER 55 HB3 0.02 0.07 0.05 -0.04 3.93 4.02 1aptE1 VAL 56 H 0.07 0.17 0.11 -0.55 8.24 8.04 1aptE1 VAL 56 HA 0.17 0.29 0.87 -0.75 4.13 4.71 1aptE1 VAL 56 HB 0.16 -0.07 -0.35 -0.04 2.12 1.82 1aptE1 VAL 56 HG13 0.20 0.04 -0.34 -0.04 0.97 0.83 1aptE1 VAL 56 HG23 0.07 -0.02 -0.25 -0.04 0.95 0.72 1aptE1 TYR 57 H 0.24 0.66 0.29 -0.55 8.29 8.93 1aptE1 TYR 57 HA -0.00 0.12 0.64 -0.75 4.56 4.56 1aptE1 TYR 57 HB2 0.01 0.05 -0.01 -0.04 3.06 3.07 1aptE1 TYR 57 HB3 0.04 0.05 0.09 -0.04 2.98 3.11 1aptE1 TYR 57 HD2 -0.02 0.05 -0.14 -0.04 7.15 7.00 1aptE1 TYR 57 HE2 -0.08 0.02 -0.21 -0.04 6.85 6.54 1aptE1 ASN 58 H -0.26 0.27 0.09 -0.55 8.53 8.09 1aptE1 ASN 58 HA -0.29 0.11 0.85 -0.75 4.76 4.68 1aptE1 ASN 58 HB2 -0.10 0.10 -0.02 -0.04 2.88 2.82 1aptE1 ASN 58 HB3 -0.14 0.06 0.18 -0.04 2.79 2.85 1aptE1 ASN 58 HD21 -0.07 0.04 -0.01 -0.04 7.03 6.95 1aptE1 ASN 58 HD22 -0.07 0.07 0.02 -0.04 7.74 7.73 1aptE1 PRO 59 HA -1.06 0.07 0.31 -0.51 4.44 3.25 1aptE1 PRO 59 HB2 -1.06 0.08 -0.08 -0.04 2.28 1.18 1aptE1 PRO 59 HB3 -2.36 0.04 -0.05 -0.04 2.02 -0.39 1aptE1 PRO 59 HG2 -0.37 0.07 -0.01 -0.04 2.03 1.68 1aptE1 PRO 59 HG3 -0.47 0.06 -0.06 -0.04 2.03 1.51 1aptE1 PRO 59 HD2 -0.32 0.10 0.20 -0.04 3.68 3.62 1aptE1 PRO 59 HD3 -0.46 0.38 -0.03 -0.04 3.65 3.50 1aptE1 SER 60 H -0.31 0.09 -0.23 -0.55 8.46 7.46 1aptE1 SER 60 HA -0.09 0.12 0.34 -0.75 4.49 4.11 1aptE1 SER 60 HB2 -0.11 -0.05 -0.01 -0.04 3.95 3.74 1aptE1 SER 60 HB3 -0.05 0.07 -0.07 -0.04 3.93 3.83 1aptE1 ALA 61 H -0.19 0.14 -0.30 -0.55 8.40 7.50 1aptE1 ALA 61 HA -0.05 0.07 0.46 -0.75 4.34 4.06 1aptE1 ALA 61 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 1aptE1 THR 62 H -0.10 0.03 -0.05 -0.55 8.28 7.61 1aptE1 THR 62 HA 0.02 0.24 0.89 -0.75 4.39 4.77 1aptE1 THR 62 HB 0.06 -0.09 0.11 -0.04 4.32 4.36 1aptE1 THR 62 HG23 0.02 0.03 -0.16 -0.04 1.22 1.07 1aptE1 GLY 63 H -0.06 0.40 0.20 -0.55 8.43 8.43 1aptE1 GLY 63 HA2 0.17 0.25 0.72 -0.51 4.01 4.64 1aptE1 GLY 63 HA3 0.18 -0.11 0.28 -0.51 4.01 3.85 1aptE1 LYS 64 H 0.21 0.44 0.34 -0.55 8.42 8.86 1aptE1 LYS 64 HA 0.13 0.17 0.78 -0.75 4.32 4.65 1aptE1 LYS 64 HB2 0.06 -0.09 0.19 -0.04 1.87 1.99 1aptE1 LYS 64 HB3 0.05 0.05 0.07 -0.04 1.79 1.92 1aptE1 LYS 64 HG2 0.08 0.05 -0.14 -0.04 1.46 1.41 1aptE1 LYS 64 HG3 0.05 -0.05 0.02 -0.04 1.46 1.44 1aptE1 LYS 64 HD2 0.04 0.01 -0.03 -0.04 1.69 1.66 1aptE1 LYS 64 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 1aptE1 LYS 64 HE2 0.06 0.09 0.00 -0.04 2.99 3.10 1aptE1 LYS 64 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 1aptE1 GLU 65 H 0.17 0.16 0.09 -0.55 8.60 8.47 1aptE1 GLU 65 HA -0.55 0.13 0.58 -0.75 4.29 3.70 1aptE1 GLU 65 HB2 0.08 -0.00 0.05 -0.04 2.09 2.18 1aptE1 GLU 65 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 1aptE1 GLU 65 HG2 -0.19 -0.04 -0.53 -0.04 2.34 1.54 1aptE1 GLU 65 HG3 -0.69 0.07 0.01 -0.04 2.34 1.69 1aptE1 LEU 66 H -0.33 0.72 0.32 -0.55 8.37 8.53 1aptE1 LEU 66 HA -0.17 0.11 0.70 -0.75 4.35 4.24 1aptE1 LEU 66 HB2 -0.25 -0.02 0.18 -0.04 1.64 1.50 1aptE1 LEU 66 HB3 -0.75 0.05 0.02 -0.04 1.64 0.92 1aptE1 LEU 66 HG -0.20 -0.03 -0.20 -0.04 1.64 1.17 1aptE1 LEU 66 HD13 -0.53 -0.00 -0.10 -0.04 0.93 0.25 1aptE1 LEU 66 HD23 -0.23 0.02 -0.09 -0.04 0.89 0.55 1aptE1 SER 67 H -0.02 0.20 0.06 -0.55 8.46 8.16 1aptE1 SER 67 HA 0.01 -0.03 0.39 -0.75 4.49 4.11 1aptE1 SER 67 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 1aptE1 SER 67 HB3 0.04 0.02 0.11 -0.04 3.93 4.05 1aptE1 GLY 68 H 0.04 0.09 0.24 -0.55 8.43 8.25 1aptE1 GLY 68 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1aptE1 GLY 68 HA3 0.02 0.07 0.49 -0.51 4.01 4.08 1aptE1 TYR 69 H 0.23 0.33 -0.06 -0.55 8.29 8.23 1aptE1 TYR 69 HA 0.01 0.36 0.95 -0.75 4.56 5.12 1aptE1 TYR 69 HB2 -0.02 0.02 0.13 -0.04 3.06 3.15 1aptE1 TYR 69 HB3 0.03 -0.04 -0.00 -0.04 2.98 2.93 1aptE1 TYR 69 HD2 -0.00 0.08 -0.32 -0.04 7.15 6.87 1aptE1 TYR 69 HE2 -0.00 0.05 -0.06 -0.04 6.85 6.79 1aptE1 THR 70 H 0.07 0.59 0.42 -0.55 8.28 8.81 1aptE1 THR 70 HA 0.11 0.18 0.91 -0.75 4.39 4.84 1aptE1 THR 70 HB -0.10 0.01 0.14 -0.04 4.32 4.34 1aptE1 THR 70 HG23 -0.03 -0.01 -0.26 -0.04 1.22 0.88 1aptE1 TRP 71 H -0.23 0.53 0.33 -0.55 7.97 8.06 1aptE1 TRP 71 HA -0.01 0.29 0.56 -0.75 4.62 4.71 1aptE1 TRP 71 HB2 -0.00 -0.07 -0.16 -0.04 3.23 2.96 1aptE1 TRP 71 HB3 0.03 0.05 -0.28 -0.04 3.23 2.99 1aptE1 TRP 71 HD1 0.04 0.01 -0.61 -0.04 7.22 6.63 1aptE1 TRP 71 HE1 0.08 0.29 -0.28 -0.04 10.20 10.24 1aptE1 TRP 71 HE3 -0.12 0.01 -0.39 -0.04 7.59 7.05 1aptE1 TRP 71 HZ2 -0.02 0.05 -0.78 -0.04 7.44 6.65 1aptE1 TRP 71 HZ3 -0.70 -0.01 -0.29 -0.04 7.13 6.09 1aptE1 TRP 71 HH2 -1.14 0.01 -0.24 -0.04 7.19 5.79 1aptE1 SER 72 H 0.19 0.32 0.03 -0.55 8.46 8.46 1aptE1 SER 72 HA -0.39 0.16 0.87 -0.75 4.49 4.37 1aptE1 SER 72 HB2 -0.21 0.06 -0.16 -0.04 3.95 3.59 1aptE1 SER 72 HB3 -0.08 0.02 0.02 -0.04 3.93 3.85 1aptE1 ILE 73 H -0.11 0.76 0.38 -0.55 8.25 8.72 1aptE1 ILE 73 HA -0.04 0.24 0.98 -0.75 4.18 4.60 1aptE1 ILE 73 HB 0.15 -0.04 -0.14 -0.04 1.89 1.82 1aptE1 ILE 73 HG12 -0.71 -0.01 -0.23 -0.04 1.49 0.49 1aptE1 ILE 73 HG13 -0.13 0.07 0.14 -0.04 1.21 1.24 1aptE1 ILE 73 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.83 1aptE1 ILE 73 HD13 0.09 -0.02 -0.04 -0.04 0.88 0.87 1aptE1 SER 74 H -0.14 0.29 0.20 -0.55 8.46 8.25 1aptE1 SER 74 HA -0.05 0.22 0.98 -0.75 4.49 4.88 1aptE1 SER 74 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.95 1aptE1 SER 74 HB3 0.01 0.08 -0.04 -0.04 3.93 3.95 1aptE1 TYR 75 H 0.18 0.67 0.21 -0.55 8.29 8.80 1aptE1 TYR 75 HA 0.17 0.20 0.76 -0.75 4.56 4.94 1aptE1 TYR 75 HB2 0.17 -0.09 0.00 -0.04 3.06 3.10 1aptE1 TYR 75 HB3 0.17 -0.06 0.07 -0.04 2.98 3.13 1aptE1 TYR 75 HD2 0.34 0.01 -0.22 -0.04 7.15 7.24 1aptE1 TYR 75 HE2 0.37 -0.02 -0.19 -0.04 6.85 6.97 1aptE1 GLY 76 H 0.28 0.17 0.15 -0.55 8.43 8.49 1aptE1 GLY 76 HA2 0.10 0.14 0.36 -0.51 4.01 4.11 1aptE1 GLY 76 HA3 0.12 0.06 0.33 -0.51 4.01 4.00 1aptE1 ASP 77 H 0.16 0.00 -0.25 -0.55 8.40 7.76 1aptE1 ASP 77 HA 0.03 0.24 0.66 -0.75 4.63 4.81 1aptE1 ASP 77 HB2 0.00 0.08 0.15 -0.04 2.71 2.90 1aptE1 ASP 77 HB3 0.03 0.03 0.05 -0.04 2.70 2.76 1aptE1 GLY 78 H 0.11 0.44 -0.46 -0.55 8.43 7.97 1aptE1 GLY 78 HA2 0.06 0.08 0.28 -0.51 4.01 3.91 1aptE1 GLY 78 HA3 0.04 0.12 0.51 -0.51 4.01 4.17 1aptE1 SER 79 H 0.14 -0.07 -0.27 -0.55 8.46 7.71 1aptE1 SER 79 HA 0.07 0.07 0.59 -0.75 4.49 4.46 1aptE1 SER 79 HB2 -0.37 -0.04 0.08 -0.04 3.95 3.59 1aptE1 SER 79 HB3 -0.18 0.07 -0.02 -0.04 3.93 3.77 1aptE1 SER 80 H 0.32 0.17 0.32 -0.55 8.46 8.71 1aptE1 SER 80 HA 0.17 0.16 0.72 -0.75 4.49 4.79 1aptE1 SER 80 HB2 -0.04 0.13 0.16 -0.04 3.95 4.16 1aptE1 SER 80 HB3 0.04 0.05 -0.06 -0.04 3.93 3.91 1aptE1 ALA 81 H -0.15 0.67 0.41 -0.55 8.40 8.79 1aptE1 ALA 81 HA -0.36 0.19 0.69 -0.75 4.34 4.10 1aptE1 ALA 81 HB3 -0.96 0.01 0.05 -0.04 1.41 0.47 1aptE1 SER 82 H -0.71 0.65 0.43 -0.55 8.46 8.29 1aptE1 SER 82 HA -2.03 0.10 0.48 -0.75 4.49 2.28 1aptE1 SER 82 HB2 -0.61 0.20 0.34 -0.04 3.95 3.84 1aptE1 SER 82 HB3 -0.50 0.02 0.04 -0.04 3.93 3.45 1aptE1 GLY 83 H -1.58 0.56 0.35 -0.55 8.43 7.22 1aptE1 GLY 83 HA2 -0.29 -0.01 0.43 -0.51 4.01 3.63 1aptE1 GLY 83 HA3 -0.13 0.37 0.67 -0.51 4.01 4.42 1aptE1 ASN 84 H 0.33 0.35 0.25 -0.55 8.53 8.91 1aptE1 ASN 84 HA 0.19 0.27 0.85 -0.75 4.76 5.31 1aptE1 ASN 84 HB2 -0.01 0.03 0.25 -0.04 2.88 3.11 1aptE1 ASN 84 HB3 0.05 0.03 0.06 -0.04 2.79 2.88 1aptE1 ASN 84 HD21 0.26 -0.02 -0.03 -0.04 7.03 7.20 1aptE1 ASN 84 HD22 0.07 0.03 0.01 -0.04 7.74 7.81 1aptE1 VAL 85 H -0.06 0.31 0.21 -0.55 8.24 8.14 1aptE1 VAL 85 HA 0.17 0.21 1.10 -0.75 4.13 4.86 1aptE1 VAL 85 HB 0.02 0.03 0.03 -0.04 2.12 2.15 1aptE1 VAL 85 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.72 1aptE1 VAL 85 HG23 0.27 0.02 -0.43 -0.04 0.95 0.76 1aptE1 PHE 86 H 0.25 0.67 0.35 -0.55 8.34 9.06 1aptE1 PHE 86 HA 0.05 0.26 0.90 -0.75 4.62 5.07 1aptE1 PHE 86 HB2 0.22 0.00 -0.06 -0.04 3.15 3.27 1aptE1 PHE 86 HB3 0.14 -0.01 -0.11 -0.04 3.06 3.04 1aptE1 PHE 86 HD2 0.14 0.03 -0.40 -0.04 7.28 7.01 1aptE1 PHE 86 HE2 0.08 0.01 -0.16 -0.04 7.38 7.27 1aptE1 PHE 86 HZ 0.05 0.02 -0.11 -0.04 7.32 7.24 1aptE1 THR 87 H 0.16 0.53 0.33 -0.55 8.28 8.75 1aptE1 THR 87 HA 0.05 0.35 0.80 -0.75 4.39 4.84 1aptE1 THR 87 HB 0.02 -0.02 -0.11 -0.04 4.32 4.17 1aptE1 THR 87 HG23 -0.03 -0.00 -0.19 -0.04 1.22 0.95 1aptE1 ASP 88 H 0.03 0.72 0.19 -0.55 8.40 8.79 1aptE1 ASP 88 HA 0.08 0.16 0.47 -0.75 4.63 4.59 1aptE1 ASP 88 HB2 0.13 -0.02 -0.43 -0.04 2.71 2.36 1aptE1 ASP 88 HB3 -0.02 0.03 -0.17 -0.04 2.70 2.50 1aptE1 SER 89 H 0.04 0.15 0.20 -0.55 8.46 8.29 1aptE1 SER 89 HA -0.04 0.20 0.83 -0.75 4.49 4.73 1aptE1 SER 89 HB2 0.02 -0.10 0.17 -0.04 3.95 4.00 1aptE1 SER 89 HB3 -0.05 0.04 -0.11 -0.04 3.93 3.78 1aptE1 VAL 90 H -0.07 0.74 0.36 -0.55 8.24 8.72 1aptE1 VAL 90 HA -0.09 0.30 0.96 -0.75 4.13 4.54 1aptE1 VAL 90 HB 0.05 -0.02 0.10 -0.04 2.12 2.21 1aptE1 VAL 90 HG13 -0.25 -0.00 -0.24 -0.04 0.97 0.43 1aptE1 VAL 90 HG23 -0.10 0.02 -0.33 -0.04 0.95 0.50 1aptE1 THR 91 H -0.10 0.71 0.28 -0.55 8.28 8.62 1aptE1 THR 91 HA -0.02 0.38 1.08 -0.75 4.39 5.07 1aptE1 THR 91 HB -0.04 -0.06 0.02 -0.04 4.32 4.19 1aptE1 THR 91 HG23 -0.02 -0.02 -0.38 -0.04 1.22 0.76 1aptE1 VAL 92 H -0.07 0.81 0.20 -0.55 8.24 8.64 1aptE1 VAL 92 HA -0.15 0.20 0.90 -0.75 4.13 4.33 1aptE1 VAL 92 HB -0.73 0.03 0.06 -0.04 2.12 1.44 1aptE1 VAL 92 HG13 -0.11 0.02 -0.16 -0.04 0.97 0.68 1aptE1 VAL 92 HG23 -0.96 -0.00 -0.22 -0.04 0.95 -0.27 1aptE1 GLY 93 H -0.01 0.25 0.09 -0.55 8.43 8.22 1aptE1 GLY 93 HA2 0.06 0.14 0.31 -0.51 4.01 4.01 1aptE1 GLY 93 HA3 0.13 0.02 0.05 -0.51 4.01 3.70 1aptE1 GLY 94 H 0.01 0.02 -0.32 -0.55 8.43 7.59 1aptE1 GLY 94 HA2 0.02 -0.03 0.20 -0.51 4.01 3.68 1aptE1 GLY 94 HA3 0.03 0.14 0.47 -0.51 4.01 4.15 1aptE1 VAL 95 H 0.04 0.53 -0.44 -0.55 8.24 7.82 1aptE1 VAL 95 HA 0.04 0.16 0.73 -0.75 4.13 4.32 1aptE1 VAL 95 HB 0.10 0.04 0.05 -0.04 2.12 2.26 1aptE1 VAL 95 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.67 1aptE1 VAL 95 HG23 0.12 0.02 -0.26 -0.04 0.95 0.79 1aptE1 THR 96 H -0.01 0.25 0.09 -0.55 8.28 8.06 1aptE1 THR 96 HA -0.00 0.26 1.11 -0.75 4.39 5.00 1aptE1 THR 96 HB -0.14 0.02 -0.00 -0.04 4.32 4.16 1aptE1 THR 96 HG23 -0.46 -0.03 -0.36 -0.04 1.22 0.33 1aptE1 ALA 97 H 0.03 0.82 0.34 -0.55 8.40 9.04 1aptE1 ALA 97 HA -0.17 0.16 0.70 -0.75 4.34 4.28 1aptE1 ALA 97 HB3 -0.15 -0.00 0.08 -0.04 1.41 1.30 1aptE1 HIS 98 H -0.03 0.26 0.12 -0.55 8.41 8.22 1aptE1 HIS 98 HA -0.00 0.03 0.75 -0.75 4.63 4.66 1aptE1 HIS 98 HB2 -0.02 0.05 0.08 -0.04 3.26 3.33 1aptE1 HIS 98 HB3 -0.01 0.01 -0.00 -0.04 3.20 3.16 1aptE1 HIS 98 HD2 0.00 -0.03 -0.03 -0.04 6.97 6.87 1aptE1 HIS 98 HE1 -0.00 0.04 -0.05 -0.04 7.75 7.69 1aptE1 GLY 99 H 0.08 0.12 -0.02 -0.55 8.43 8.06 1aptE1 GLY 99 HA2 0.03 -0.03 0.23 -0.51 4.01 3.74 1aptE1 GLY 99 HA3 0.03 0.08 0.36 -0.51 4.01 3.96 1aptE1 GLN 100 H -0.00 0.31 -0.21 -0.55 8.47 8.03 1aptE1 GLN 100 HA -0.02 0.08 0.43 -0.75 4.36 4.08 1aptE1 GLN 100 HB2 -0.00 -0.03 -0.05 -0.04 2.15 2.03 1aptE1 GLN 100 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.98 1aptE1 GLN 100 HG2 0.03 -0.09 -0.13 -0.04 2.40 2.17 1aptE1 GLN 100 HG3 -0.03 0.16 -0.51 -0.04 2.39 1.96 1aptE1 GLN 100 HE21 -0.01 0.25 0.07 -0.04 6.97 7.24 1aptE1 GLN 100 HE22 -0.04 0.29 0.09 -0.04 7.69 7.99 1aptE1 ALA 101 H -0.03 0.14 0.18 -0.55 8.40 8.14 1aptE1 ALA 101 HA -0.01 0.19 0.57 -0.75 4.34 4.34 1aptE1 ALA 101 HB3 -0.03 -0.00 0.05 -0.04 1.41 1.38 1aptE1 VAL 102 H 0.03 0.98 0.37 -0.55 8.24 9.08 1aptE1 VAL 102 HA -0.12 0.12 0.72 -0.75 4.13 4.10 1aptE1 VAL 102 HB -0.01 -0.02 -0.03 -0.04 2.12 2.01 1aptE1 VAL 102 HG13 -0.41 -0.02 -0.31 -0.04 0.97 0.18 1aptE1 VAL 102 HG23 -0.17 0.04 -0.30 -0.04 0.95 0.48 1aptE1 GLN 103 H -0.20 0.65 0.24 -0.55 8.47 8.62 1aptE1 GLN 103 HA -0.13 0.21 0.71 -0.75 4.36 4.40 1aptE1 GLN 103 HB2 -0.81 0.05 0.13 -0.04 2.15 1.48 1aptE1 GLN 103 HB3 -2.79 -0.04 -0.12 -0.04 2.02 -0.96 1aptE1 GLN 103 HG2 -0.42 0.03 -0.19 -0.04 2.40 1.78 1aptE1 GLN 103 HG3 -0.28 0.02 -0.20 -0.04 2.39 1.88 1aptE1 GLN 103 HE21 -0.22 -0.09 -0.17 -0.04 6.97 6.44 1aptE1 GLN 103 HE22 -1.69 0.05 -0.22 -0.04 7.69 5.78 1aptE1 ALA 104 H 0.46 0.46 0.22 -0.55 8.40 8.99 1aptE1 ALA 104 HA 0.38 0.11 0.60 -0.75 4.34 4.68 1aptE1 ALA 104 HB3 0.46 -0.02 -0.02 -0.04 1.41 1.79 1aptE1 ALA 105 H 0.43 0.62 0.26 -0.55 8.40 9.17 1aptE1 ALA 105 HA 0.35 0.08 0.45 -0.75 4.34 4.47 1aptE1 ALA 105 HB3 0.11 -0.03 0.01 -0.04 1.41 1.45 1aptE1 GLN 106 H -0.16 0.61 0.58 -0.55 8.47 8.96 1aptE1 GLN 106 HA -0.01 0.17 0.67 -0.75 4.36 4.44 1aptE1 GLN 106 HB2 -0.16 -0.01 0.12 -0.04 2.15 2.06 1aptE1 GLN 106 HB3 -0.08 0.01 0.02 -0.04 2.02 1.93 1aptE1 GLN 106 HG2 0.03 0.08 0.01 -0.04 2.40 2.48 1aptE1 GLN 106 HG3 0.07 -0.04 -0.14 -0.04 2.39 2.24 1aptE1 GLN 106 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1aptE1 GLN 106 HE22 0.04 0.03 0.01 -0.04 7.69 7.72 1aptE1 GLN 107 H -0.26 0.37 0.37 -0.55 8.47 8.40 1aptE1 GLN 107 HA -0.12 0.23 0.90 -0.75 4.36 4.61 1aptE1 GLN 107 HB2 -0.23 -0.09 -0.05 -0.04 2.15 1.74 1aptE1 GLN 107 HB3 -0.12 0.04 0.01 -0.04 2.02 1.90 1aptE1 GLN 107 HG2 -0.16 -0.12 -0.55 -0.04 2.40 1.53 1aptE1 GLN 107 HG3 -0.19 -0.02 -0.10 -0.04 2.39 2.04 1aptE1 GLN 107 HE21 -0.05 -0.02 0.01 -0.04 6.97 6.86 1aptE1 GLN 107 HE22 -0.08 0.06 0.10 -0.04 7.69 7.74 1aptE1 ILE 108 H -0.09 0.34 0.19 -0.55 8.25 8.14 1aptE1 ILE 108 HA -0.17 0.15 1.00 -0.75 4.18 4.41 1aptE1 ILE 108 HB 0.13 -0.00 0.02 -0.04 1.89 2.00 1aptE1 ILE 108 HG12 -0.15 -0.06 -0.08 -0.04 1.49 1.16 1aptE1 ILE 108 HG13 0.01 0.00 -0.05 -0.04 1.21 1.13 1aptE1 ILE 108 HG23 -0.50 -0.01 -0.16 -0.04 0.93 0.22 1aptE1 ILE 108 HD13 -0.16 0.02 -0.20 -0.04 0.88 0.50 1aptE1 SER 109 H 0.24 0.44 0.34 -0.55 8.46 8.93 1aptE1 SER 109 HA 0.05 0.15 0.50 -0.75 4.49 4.44 1aptE1 SER 109 HB2 0.06 0.09 0.22 -0.04 3.95 4.28 1aptE1 SER 109 HB3 0.10 0.11 0.22 -0.04 3.93 4.32 1aptE1 ALA 110 H 0.04 0.20 0.19 -0.55 8.40 8.28 1aptE1 ALA 110 HA 0.07 0.13 0.46 -0.75 4.34 4.25 1aptE1 ALA 110 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1aptE1 GLN 111 H -0.02 0.06 -0.17 -0.55 8.47 7.79 1aptE1 GLN 111 HA -0.03 0.13 0.42 -0.75 4.36 4.13 1aptE1 GLN 111 HB2 -0.28 -0.12 0.06 -0.04 2.15 1.76 1aptE1 GLN 111 HB3 -0.26 0.06 -0.01 -0.04 2.02 1.76 1aptE1 GLN 111 HG2 -0.06 0.09 0.02 -0.04 2.40 2.40 1aptE1 GLN 111 HG3 -0.04 -0.08 0.02 -0.04 2.39 2.25 1aptE1 GLN 111 HE21 -0.01 0.15 -0.29 -0.04 6.97 6.78 1aptE1 GLN 111 HE22 -0.02 -0.09 -0.11 -0.04 7.69 7.44 1aptE1 PHE 112 H 0.05 0.10 -0.27 -0.55 8.34 7.67 1aptE1 PHE 112 HA 0.29 0.09 0.46 -0.75 4.62 4.70 1aptE1 PHE 112 HB2 0.16 0.05 0.08 -0.04 3.15 3.40 1aptE1 PHE 112 HB3 0.40 0.08 -0.04 -0.04 3.06 3.46 1aptE1 PHE 112 HD2 0.27 0.06 0.05 -0.04 7.28 7.61 1aptE1 PHE 112 HE2 0.30 -0.03 -0.17 -0.04 7.38 7.45 1aptE1 PHE 112 HZ 0.04 -0.03 -0.15 -0.04 7.32 7.14 1aptE1 GLN 113 H 0.23 0.27 -0.15 -0.55 8.47 8.27 1aptE1 GLN 113 HA 0.32 0.13 0.37 -0.75 4.36 4.42 1aptE1 GLN 113 HB2 0.13 0.01 0.03 -0.04 2.15 2.27 1aptE1 GLN 113 HB3 0.15 0.01 0.05 -0.04 2.02 2.19 1aptE1 GLN 113 HG2 0.12 -0.02 -0.05 -0.04 2.40 2.40 1aptE1 GLN 113 HG3 0.15 0.18 -0.13 -0.04 2.39 2.55 1aptE1 GLN 113 HE21 0.03 -0.10 -0.02 -0.04 6.97 6.85 1aptE1 GLN 113 HE22 0.05 0.37 -0.10 -0.04 7.69 7.97 1aptE1 GLN 114 H 0.14 0.32 -0.39 -0.55 8.47 7.99 1aptE1 GLN 114 HA 0.11 0.11 0.59 -0.75 4.36 4.41 1aptE1 GLN 114 HB2 0.06 0.03 0.11 -0.04 2.15 2.30 1aptE1 GLN 114 HB3 0.05 -0.06 0.07 -0.04 2.02 2.04 1aptE1 GLN 114 HG2 0.05 -0.03 -0.01 -0.04 2.40 2.37 1aptE1 GLN 114 HG3 0.07 0.03 -0.02 -0.04 2.39 2.43 1aptE1 GLN 114 HE21 0.02 -0.05 -0.07 -0.04 6.97 6.83 1aptE1 GLN 114 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 1aptE1 ASP 115 H 0.20 0.30 -0.20 -0.55 8.40 8.15 1aptE1 ASP 115 HA 0.08 0.00 0.75 -0.75 4.63 4.71 1aptE1 ASP 115 HB2 0.09 0.02 0.09 -0.04 2.71 2.87 1aptE1 ASP 115 HB3 0.24 0.05 0.24 -0.04 2.70 3.18 1aptE1 THR 116 H 0.02 0.17 0.21 -0.55 8.28 8.14 1aptE1 THR 116 HA -0.22 0.31 0.67 -0.75 4.39 4.39 1aptE1 THR 116 HB -0.27 0.12 0.21 -0.04 4.32 4.34 1aptE1 THR 116 HG23 -0.07 0.03 -0.03 -0.04 1.22 1.11 1aptE1 ASN 117 H 0.01 -0.01 -0.24 -0.55 8.53 7.74 1aptE1 ASN 117 HA -0.06 0.12 0.49 -0.75 4.76 4.56 1aptE1 ASN 117 HB2 0.01 -0.02 -0.03 -0.04 2.88 2.80 1aptE1 ASN 117 HB3 -0.02 -0.01 -0.00 -0.04 2.79 2.72 1aptE1 ASN 117 HD21 -0.00 0.02 0.03 -0.04 7.03 7.04 1aptE1 ASN 117 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 1aptE1 ASN 118 H 0.04 0.26 -0.15 -0.55 8.53 8.13 1aptE1 ASN 118 HA -0.05 0.29 0.94 -0.75 4.76 5.19 1aptE1 ASN 118 HB2 -0.04 0.04 0.22 -0.04 2.88 3.05 1aptE1 ASN 118 HB3 0.01 -0.03 -0.18 -0.04 2.79 2.55 1aptE1 ASN 118 HD21 0.26 -0.02 -0.07 -0.04 7.03 7.16 1aptE1 ASN 118 HD22 0.10 -0.01 -0.11 -0.04 7.74 7.67 1aptE1 ASP 119 H -0.09 0.70 0.37 -0.55 8.40 8.82 1aptE1 ASP 119 HA -0.43 0.26 0.89 -0.75 4.63 4.60 1aptE1 ASP 119 HB2 -0.06 -0.11 0.11 -0.04 2.71 2.61 1aptE1 ASP 119 HB3 -0.04 0.16 0.34 -0.04 2.70 3.12 1aptE1 GLY 120 H -0.18 0.15 0.02 -0.55 8.43 7.87 1aptE1 GLY 120 HA2 -1.57 -0.02 0.23 -0.51 4.01 2.15 1aptE1 GLY 120 HA3 -0.77 0.34 0.95 -0.51 4.01 4.02 1aptE1 LEU 121 H -1.33 0.42 0.31 -0.55 8.37 7.23 1aptE1 LEU 121 HA -0.22 0.20 1.00 -0.75 4.35 4.58 1aptE1 LEU 121 HB2 -0.47 -0.07 0.05 -0.04 1.64 1.12 1aptE1 LEU 121 HB3 -0.06 0.00 -0.06 -0.04 1.64 1.48 1aptE1 LEU 121 HG -0.03 0.16 0.03 -0.04 1.64 1.75 1aptE1 LEU 121 HD13 -0.04 -0.01 -0.31 -0.04 0.93 0.53 1aptE1 LEU 121 HD23 0.04 -0.03 -0.09 -0.04 0.89 0.77 1aptE1 LEU 122 H -0.14 0.58 0.16 -0.55 8.37 8.42 1aptE1 LEU 122 HA -0.26 0.06 0.76 -0.75 4.35 4.15 1aptE1 LEU 122 HB2 -0.39 0.05 -0.16 -0.04 1.64 1.09 1aptE1 LEU 122 HB3 -0.84 -0.04 0.01 -0.04 1.64 0.73 1aptE1 LEU 122 HG -0.38 -0.02 -0.03 -0.04 1.64 1.16 1aptE1 LEU 122 HD13 -0.75 0.01 -0.13 -0.04 0.93 0.02 1aptE1 LEU 122 HD23 -0.86 -0.01 -0.33 -0.04 0.89 -0.35 1aptE1 GLY 123 H -0.09 0.19 -0.29 -0.55 8.43 7.69 1aptE1 GLY 123 HA2 0.01 0.14 0.59 -0.51 4.01 4.25 1aptE1 GLY 123 HA3 0.05 -0.15 0.03 -0.51 4.01 3.42 1aptE1 LEU 124 H 0.03 0.53 0.30 -0.55 8.37 8.68 1aptE1 LEU 124 HA -0.02 0.07 0.81 -0.75 4.35 4.45 1aptE1 LEU 124 HB2 -0.22 -0.09 -0.16 -0.04 1.64 1.13 1aptE1 LEU 124 HB3 -0.50 0.02 0.10 -0.04 1.64 1.22 1aptE1 LEU 124 HG -0.42 0.01 -0.53 -0.04 1.64 0.67 1aptE1 LEU 124 HD13 -0.76 -0.00 -0.16 -0.04 0.93 -0.04 1aptE1 LEU 124 HD23 -0.38 0.01 -0.08 -0.04 0.89 0.40 1aptE1 ALA 125 H 0.16 0.45 0.02 -0.55 8.40 8.48 1aptE1 ALA 125 HA 0.37 0.13 0.52 -0.75 4.34 4.60 1aptE1 ALA 125 HB3 0.27 0.03 -0.21 -0.04 1.41 1.46 1aptE1 PHE 126 H 0.16 0.51 0.13 -0.55 8.34 8.59 1aptE1 PHE 126 HA 0.04 0.05 0.46 -0.75 4.62 4.42 1aptE1 PHE 126 HB2 -0.16 0.02 0.14 -0.04 3.15 3.11 1aptE1 PHE 126 HB3 -0.10 -0.07 0.10 -0.04 3.06 2.95 1aptE1 PHE 126 HD2 -0.25 0.04 -0.20 -0.04 7.28 6.83 1aptE1 PHE 126 HE2 -0.75 0.04 -0.19 -0.04 7.38 6.44 1aptE1 PHE 126 HZ -1.56 0.02 -0.11 -0.04 7.32 5.63 1aptE1 SER 127 H 0.16 0.16 0.18 -0.55 8.46 8.41 1aptE1 SER 127 HA 0.07 0.10 0.44 -0.75 4.49 4.35 1aptE1 SER 127 HB2 0.07 0.04 0.10 -0.04 3.95 4.13 1aptE1 SER 127 HB3 0.04 0.19 0.11 -0.04 3.93 4.23 1aptE1 SER 128 H 0.09 0.01 -0.46 -0.55 8.46 7.55 1aptE1 SER 128 HA 0.01 0.10 0.29 -0.75 4.49 4.14 1aptE1 SER 128 HB2 -0.04 0.07 0.05 -0.04 3.95 3.99 1aptE1 SER 128 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.89 1aptE1 ILE 129 H 0.03 0.33 -0.42 -0.55 8.25 7.64 1aptE1 ILE 129 HA -0.01 0.27 0.81 -0.75 4.18 4.51 1aptE1 ILE 129 HB -0.03 -0.04 0.13 -0.04 1.89 1.91 1aptE1 ILE 129 HG12 -0.04 0.06 0.01 -0.04 1.49 1.48 1aptE1 ILE 129 HG13 0.04 -0.10 -0.16 -0.04 1.21 0.95 1aptE1 ILE 129 HG23 -0.16 0.04 -0.21 -0.04 0.93 0.56 1aptE1 ILE 129 HD13 -0.12 0.00 -0.06 -0.04 0.88 0.66 1aptE1 ASN 130 H 0.04 0.52 -0.19 -0.55 8.53 8.36 1aptE1 ASN 130 HA 0.06 -0.14 0.35 -0.75 4.76 4.28 1aptE1 ASN 130 HB2 0.04 0.05 0.19 -0.04 2.88 3.12 1aptE1 ASN 130 HB3 0.04 0.12 0.21 -0.04 2.79 3.12 1aptE1 ASN 130 HD21 -0.01 -0.09 0.01 -0.04 7.03 6.90 1aptE1 ASN 130 HD22 0.02 0.46 0.08 -0.04 7.74 8.25 1aptE1 THR 131 H 0.09 -0.01 0.09 -0.55 8.28 7.89 1aptE1 THR 131 HA 0.07 0.27 0.52 -0.75 4.39 4.50 1aptE1 THR 131 HB 0.09 0.12 0.19 -0.04 4.32 4.69 1aptE1 THR 131 HG23 0.07 -0.01 0.06 -0.04 1.22 1.30 1aptE1 VAL 132 H 0.10 -0.07 -0.22 -0.55 8.24 7.50 1aptE1 VAL 132 HA 0.22 0.18 0.55 -0.75 4.13 4.33 1aptE1 VAL 132 HB 0.11 -0.15 0.06 -0.04 2.12 2.10 1aptE1 VAL 132 HG13 0.28 0.04 -0.20 -0.04 0.97 1.05 1aptE1 VAL 132 HG23 0.10 -0.03 -0.10 -0.04 0.95 0.88 1aptE1 GLN 133 H 0.12 0.70 0.41 -0.55 8.47 9.15 1aptE1 GLN 133 HA -0.01 0.14 0.56 -0.75 4.36 4.29 1aptE1 GLN 133 HB2 -0.02 -0.05 0.05 -0.04 2.15 2.09 1aptE1 GLN 133 HB3 -0.07 -0.01 0.03 -0.04 2.02 1.94 1aptE1 GLN 133 HG2 -0.01 0.03 -0.10 -0.04 2.40 2.29 1aptE1 GLN 133 HG3 0.03 0.20 -0.47 -0.04 2.39 2.11 1aptE1 GLN 133 HE21 -0.03 -0.06 -0.06 -0.04 6.97 6.78 1aptE1 GLN 133 HE22 0.00 -0.01 -0.10 -0.04 7.69 7.55 1aptE1 PRO 134 HA -0.11 0.06 0.37 -0.51 4.44 4.25 1aptE1 PRO 134 HB2 -0.13 0.02 -0.01 -0.04 2.28 2.12 1aptE1 PRO 134 HB3 -0.17 0.02 0.11 -0.04 2.02 1.93 1aptE1 PRO 134 HG2 -0.47 0.02 -0.00 -0.04 2.03 1.53 1aptE1 PRO 134 HG3 -0.36 0.04 0.05 -0.04 2.03 1.72 1aptE1 PRO 134 HD2 -1.98 0.10 0.32 -0.04 3.68 2.08 1aptE1 PRO 134 HD3 -0.53 0.23 0.22 -0.04 3.65 3.52 1aptE1 GLN 135 H -0.01 0.21 -0.20 -0.55 8.47 7.93 1aptE1 GLN 135 HA 0.05 0.12 0.84 -0.75 4.36 4.61 1aptE1 GLN 135 HB2 0.32 -0.03 0.01 -0.04 2.15 2.41 1aptE1 GLN 135 HB3 0.11 0.07 -0.01 -0.04 2.02 2.15 1aptE1 GLN 135 HG2 0.03 0.11 -0.14 -0.04 2.40 2.36 1aptE1 GLN 135 HG3 0.03 -0.08 -0.28 -0.04 2.39 2.02 1aptE1 GLN 135 HE21 0.09 -0.02 -0.04 -0.04 6.97 6.97 1aptE1 GLN 135 HE22 0.23 -0.00 -0.05 -0.04 7.69 7.83 1aptE1 SER 136 H 0.05 0.09 0.07 -0.55 8.46 8.13 1aptE1 SER 136 HA 0.08 0.03 0.39 -0.75 4.49 4.24 1aptE1 SER 136 HB2 0.04 0.00 0.09 -0.04 3.95 4.04 1aptE1 SER 136 HB3 0.04 0.15 0.08 -0.04 3.93 4.16 1aptE1 GLN 137 H 0.05 0.02 0.14 -0.55 8.47 8.13 1aptE1 GLN 137 HA 0.02 0.24 0.89 -0.75 4.36 4.75 1aptE1 GLN 137 HB2 0.00 -0.04 -0.00 -0.04 2.15 2.07 1aptE1 GLN 137 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.09 1aptE1 GLN 137 HG2 0.07 -0.01 -0.14 -0.04 2.40 2.28 1aptE1 GLN 137 HG3 0.00 -0.05 -0.07 -0.04 2.39 2.23 1aptE1 GLN 137 HE21 -0.02 -0.05 -0.15 -0.04 6.97 6.71 1aptE1 GLN 137 HE22 0.13 0.36 -0.24 -0.04 7.69 7.90 1aptE1 THR 138 H -0.01 0.15 0.16 -0.55 8.28 8.03 1aptE1 THR 138 HA 0.02 0.07 0.77 -0.75 4.39 4.49 1aptE1 THR 138 HB -0.02 -0.07 -0.01 -0.04 4.32 4.18 1aptE1 THR 138 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 1aptE1 THR 139 H 0.04 0.05 0.18 -0.55 8.28 8.00 1aptE1 THR 139 HA 0.01 0.17 0.51 -0.75 4.39 4.33 1aptE1 THR 139 HB 0.06 0.22 0.14 -0.04 4.32 4.70 1aptE1 THR 139 HG23 0.07 0.10 -0.06 -0.04 1.22 1.28 1aptE1 PHE 140 H 0.08 0.23 0.12 -0.55 8.34 8.22 1aptE1 PHE 140 HA -0.12 0.10 0.33 -0.75 4.62 4.18 1aptE1 PHE 140 HB2 -0.22 0.03 0.05 -0.04 3.15 2.97 1aptE1 PHE 140 HB3 -0.24 -0.01 0.03 -0.04 3.06 2.79 1aptE1 PHE 140 HD2 -0.25 -0.02 -0.15 -0.04 7.28 6.81 1aptE1 PHE 140 HE2 -0.55 0.09 -0.09 -0.04 7.38 6.80 1aptE1 PHE 140 HZ -0.28 0.16 -0.10 -0.04 7.32 7.06 1aptE1 PHE 141 H 0.19 0.14 -0.21 -0.55 8.34 7.91 1aptE1 PHE 141 HA -0.16 0.11 0.35 -0.75 4.62 4.17 1aptE1 PHE 141 HB2 0.01 0.03 0.01 -0.04 3.15 3.16 1aptE1 PHE 141 HB3 0.06 -0.01 -0.01 -0.04 3.06 3.06 1aptE1 PHE 141 HD2 0.28 -0.00 -0.12 -0.04 7.28 7.40 1aptE1 PHE 141 HE2 0.33 0.06 -0.15 -0.04 7.38 7.58 1aptE1 PHE 141 HZ 0.24 0.09 -0.54 -0.04 7.32 7.08 1aptE1 ASP 142 H 0.04 0.05 -0.26 -0.55 8.40 7.68 1aptE1 ASP 142 HA -0.29 0.08 0.48 -0.75 4.63 4.14 1aptE1 ASP 142 HB2 -0.01 -0.09 0.11 -0.04 2.71 2.69 1aptE1 ASP 142 HB3 -0.04 0.06 0.01 -0.04 2.70 2.69 1aptE1 THR 143 H -0.17 0.49 -0.39 -0.55 8.28 7.66 1aptE1 THR 143 HA -0.12 0.06 0.42 -0.75 4.39 4.00 1aptE1 THR 143 HB -0.25 0.05 0.06 -0.04 4.32 4.14 1aptE1 THR 143 HG23 -0.10 -0.02 -0.10 -0.04 1.22 0.96 1aptE1 VAL 144 H -0.42 0.37 -0.18 -0.55 8.24 7.46 1aptE1 VAL 144 HA -0.20 0.20 0.80 -0.75 4.13 4.18 1aptE1 VAL 144 HB -0.23 -0.03 -0.01 -0.04 2.12 1.81 1aptE1 VAL 144 HG13 -0.60 0.02 -0.17 -0.04 0.97 0.17 1aptE1 VAL 144 HG23 -0.44 0.03 -0.15 -0.04 0.95 0.34 1aptE1 LYS 145 H -0.36 0.37 -0.19 -0.55 8.42 7.69 1aptE1 LYS 145 HA -0.25 -0.01 0.34 -0.75 4.32 3.64 1aptE1 LYS 145 HB2 -0.80 0.13 0.12 -0.04 1.87 1.27 1aptE1 LYS 145 HB3 -0.28 0.05 0.10 -0.04 1.79 1.63 1aptE1 LYS 145 HG2 -0.11 0.04 -0.22 -0.04 1.46 1.12 1aptE1 LYS 145 HG3 -0.19 -0.10 -0.01 -0.04 1.46 1.13 1aptE1 LYS 145 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1aptE1 LYS 145 HD3 -0.52 -0.04 -0.06 -0.04 1.68 1.02 1aptE1 LYS 145 HE2 -0.14 0.10 0.04 -0.04 2.99 2.95 1aptE1 LYS 145 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.89 1aptE1 SER 146 H -0.12 0.17 -0.25 -0.55 8.46 7.72 1aptE1 SER 146 HA -0.03 0.09 0.45 -0.75 4.49 4.24 1aptE1 SER 146 HB2 -0.03 -0.00 0.09 -0.04 3.95 3.97 1aptE1 SER 146 HB3 -0.05 -0.04 0.07 -0.04 3.93 3.87 1aptE1 SER 147 H -0.06 0.47 -0.28 -0.55 8.46 8.05 1aptE1 SER 147 HA -0.00 0.17 0.80 -0.75 4.49 4.70 1aptE1 SER 147 HB2 -0.00 -0.04 0.13 -0.04 3.95 4.00 1aptE1 SER 147 HB3 -0.02 -0.06 0.06 -0.04 3.93 3.86 1aptE1 LEU 148 H 0.01 0.25 -0.21 -0.55 8.37 7.87 1aptE1 LEU 148 HA 0.08 0.08 0.58 -0.75 4.35 4.33 1aptE1 LEU 148 HB2 0.11 0.11 0.00 -0.04 1.64 1.82 1aptE1 LEU 148 HB3 0.19 -0.01 0.17 -0.04 1.64 1.95 1aptE1 LEU 148 HG 0.04 0.10 -0.14 -0.04 1.64 1.59 1aptE1 LEU 148 HD13 0.35 -0.05 -0.00 -0.04 0.93 1.19 1aptE1 LEU 148 HD23 0.17 -0.02 -0.26 -0.04 0.89 0.74 1aptE1 ALA 149 H 0.11 0.57 0.35 -0.55 8.40 8.89 1aptE1 ALA 149 HA 0.06 0.02 0.43 -0.75 4.34 4.10 1aptE1 ALA 149 HB3 0.09 0.04 0.13 -0.04 1.41 1.63 1aptE1 GLN 150 H 0.15 0.26 0.07 -0.55 8.47 8.40 1aptE1 GLN 150 HA 0.09 0.20 0.71 -0.75 4.36 4.60 1aptE1 GLN 150 HB2 0.15 -0.06 -0.19 -0.04 2.15 2.01 1aptE1 GLN 150 HB3 0.11 -0.07 -0.12 -0.04 2.02 1.90 1aptE1 GLN 150 HG2 0.08 0.10 0.00 -0.04 2.40 2.54 1aptE1 GLN 150 HG3 0.11 0.02 -0.39 -0.04 2.39 2.09 1aptE1 GLN 150 HE21 0.12 -0.09 -0.06 -0.04 6.97 6.90 1aptE1 GLN 150 HE22 0.16 0.10 -0.03 -0.04 7.69 7.87 1aptE1 PRO 151 HA 0.21 0.16 0.59 -0.51 4.44 4.89 1aptE1 PRO 151 HB2 0.13 -0.08 0.15 -0.04 2.28 2.43 1aptE1 PRO 151 HB3 0.06 0.20 0.02 -0.04 2.02 2.25 1aptE1 PRO 151 HG2 0.13 -0.15 0.10 -0.04 2.03 2.07 1aptE1 PRO 151 HG3 0.08 0.07 0.04 -0.04 2.03 2.17 1aptE1 PRO 151 HD2 0.09 0.05 0.09 -0.04 3.68 3.88 1aptE1 PRO 151 HD3 0.08 0.28 0.09 -0.04 3.65 4.06 1aptE1 LEU 152 H 0.35 0.59 0.15 -0.55 8.37 8.91 1aptE1 LEU 152 HA 0.17 0.19 0.81 -0.75 4.35 4.76 1aptE1 LEU 152 HB2 -0.07 0.09 -0.07 -0.04 1.64 1.55 1aptE1 LEU 152 HB3 0.10 -0.05 -0.25 -0.04 1.64 1.39 1aptE1 LEU 152 HG 0.14 0.01 -0.35 -0.04 1.64 1.41 1aptE1 LEU 152 HD13 -0.01 -0.03 -0.55 -0.04 0.93 0.31 1aptE1 LEU 152 HD23 0.06 -0.00 -0.26 -0.04 0.89 0.65 1aptE1 PHE 153 H -0.59 0.63 0.42 -0.55 8.34 8.25 1aptE1 PHE 153 HA -0.27 0.23 0.93 -0.75 4.62 4.75 1aptE1 PHE 153 HB2 -0.97 0.06 0.15 -0.04 3.15 2.36 1aptE1 PHE 153 HB3 -0.46 -0.03 0.09 -0.04 3.06 2.63 1aptE1 PHE 153 HD2 -1.16 0.02 -0.16 -0.04 7.28 5.94 1aptE1 PHE 153 HE2 -1.05 -0.01 -0.06 -0.04 7.38 6.22 1aptE1 PHE 153 HZ -1.11 0.08 0.01 -0.04 7.32 6.25 1aptE1 ALA 154 H -0.20 0.61 0.46 -0.55 8.40 8.72 1aptE1 ALA 154 HA -0.40 0.26 1.15 -0.75 4.34 4.60 1aptE1 ALA 154 HB3 -0.54 -0.01 0.01 -0.04 1.41 0.83 1aptE1 VAL 155 H -0.55 0.63 0.41 -0.55 8.24 8.18 1aptE1 VAL 155 HA -0.39 0.23 1.07 -0.75 4.13 4.29 1aptE1 VAL 155 HB -0.27 -0.03 -0.13 -0.04 2.12 1.65 1aptE1 VAL 155 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1aptE1 VAL 155 HG23 -0.70 0.01 -0.09 -0.04 0.95 0.13 1aptE1 ALA 156 H -0.27 0.67 0.32 -0.55 8.40 8.57 1aptE1 ALA 156 HA -0.05 0.33 0.84 -0.75 4.34 4.71 1aptE1 ALA 156 HB3 0.11 -0.01 0.15 -0.04 1.41 1.62 1aptE1 LEU 157 H -0.16 0.34 0.04 -0.55 8.37 8.05 1aptE1 LEU 157 HA -0.28 0.04 0.79 -0.75 4.35 4.13 1aptE1 LEU 157 HB2 -0.27 0.05 -0.09 -0.04 1.64 1.29 1aptE1 LEU 157 HB3 -0.89 0.06 -0.02 -0.04 1.64 0.74 1aptE1 LEU 157 HG -0.32 -0.05 -0.10 -0.04 1.64 1.12 1aptE1 LEU 157 HD13 -0.47 -0.01 -0.02 -0.04 0.93 0.39 1aptE1 LEU 157 HD23 -0.60 -0.00 -0.11 -0.04 0.89 0.14 1aptE1 LYS 158 H 0.12 0.15 0.10 -0.55 8.42 8.24 1aptE1 LYS 158 HA 0.08 0.27 0.91 -0.75 4.32 4.83 1aptE1 LYS 158 HB2 0.08 0.19 -0.21 -0.04 1.87 1.89 1aptE1 LYS 158 HB3 0.06 -0.00 -0.06 -0.04 1.79 1.75 1aptE1 LYS 158 HG2 0.03 0.12 -0.29 -0.04 1.46 1.28 1aptE1 LYS 158 HG3 0.01 -0.11 -0.38 -0.04 1.46 0.94 1aptE1 LYS 158 HD2 0.02 0.20 -0.12 -0.04 1.69 1.75 1aptE1 LYS 158 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 1aptE1 LYS 158 HE2 0.01 -0.11 -0.02 -0.04 2.99 2.82 1aptE1 LYS 158 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1aptE1 HIS 159 H 0.17 0.20 0.11 -0.55 8.41 8.35 1aptE1 HIS 159 HA 0.10 0.08 0.69 -0.75 4.63 4.74 1aptE1 HIS 159 HB2 0.06 0.05 0.08 -0.04 3.26 3.42 1aptE1 HIS 159 HB3 0.04 -0.01 0.16 -0.04 3.20 3.34 1aptE1 HIS 159 HD2 0.02 -0.04 -0.04 -0.04 6.97 6.86 1aptE1 HIS 159 HE1 -0.04 0.03 -0.02 -0.04 7.75 7.67 1aptE1 GLN 160 H -0.07 0.17 0.16 -0.55 8.47 8.18 1aptE1 GLN 160 HA -0.14 0.01 0.29 -0.75 4.36 3.77 1aptE1 GLN 160 HB2 -0.53 0.07 -0.18 -0.04 2.15 1.47 1aptE1 GLN 160 HB3 -0.21 -0.02 0.15 -0.04 2.02 1.89 1aptE1 GLN 160 HG2 -0.35 -0.01 0.04 -0.04 2.40 2.03 1aptE1 GLN 160 HG3 -0.32 0.01 0.00 -0.04 2.39 2.04 1aptE1 GLN 160 HE21 -0.12 0.18 -0.14 -0.04 6.97 6.85 1aptE1 GLN 160 HE22 -0.12 0.01 0.07 -0.04 7.69 7.60 1aptE1 GLN 161 H -0.00 0.28 -0.28 -0.55 8.47 7.92 1aptE1 GLN 161 HA -0.03 0.10 0.68 -0.75 4.36 4.35 1aptE1 GLN 161 HB2 0.02 -0.07 -0.19 -0.04 2.15 1.87 1aptE1 GLN 161 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1aptE1 GLN 161 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.30 1aptE1 GLN 161 HG3 -0.04 0.19 -0.54 -0.04 2.39 1.97 1aptE1 GLN 161 HE21 0.04 -0.06 -0.00 -0.04 6.97 6.90 1aptE1 GLN 161 HE22 0.02 0.34 0.00 -0.04 7.69 8.01 1aptE1 PRO 162 HA 0.03 0.21 0.67 -0.51 4.44 4.84 1aptE1 PRO 162 HB2 0.01 -0.01 0.06 -0.04 2.28 2.30 1aptE1 PRO 162 HB3 0.01 0.04 0.16 -0.04 2.02 2.19 1aptE1 PRO 162 HG2 -0.00 0.00 0.10 -0.04 2.03 2.09 1aptE1 PRO 162 HG3 -0.01 0.02 0.10 -0.04 2.03 2.10 1aptE1 PRO 162 HD2 -0.00 0.10 0.21 -0.04 3.68 3.95 1aptE1 PRO 162 HD3 -0.01 0.13 0.24 -0.04 3.65 3.96 1aptE1 GLY 163 H 0.04 0.54 0.40 -0.55 8.43 8.86 1aptE1 GLY 163 HA2 -0.00 0.16 0.79 -0.51 4.01 4.45 1aptE1 GLY 163 HA3 -0.02 0.13 0.50 -0.51 4.01 4.11 1aptE1 VAL 164 H -0.10 0.47 0.42 -0.55 8.24 8.48 1aptE1 VAL 164 HA 0.00 0.23 1.17 -0.75 4.13 4.77 1aptE1 VAL 164 HB 0.05 0.02 -0.01 -0.04 2.12 2.13 1aptE1 VAL 164 HG13 0.04 0.00 -0.21 -0.04 0.97 0.76 1aptE1 VAL 164 HG23 0.03 -0.02 -0.11 -0.04 0.95 0.81 1aptE1 TYR 165 H 0.13 0.82 0.39 -0.55 8.29 9.08 1aptE1 TYR 165 HA -0.11 0.22 1.02 -0.75 4.56 4.95 1aptE1 TYR 165 HB2 0.16 -0.04 0.15 -0.04 3.06 3.28 1aptE1 TYR 165 HB3 -0.22 0.00 -0.01 -0.04 2.98 2.71 1aptE1 TYR 165 HD2 -0.20 0.04 -0.12 -0.04 7.15 6.83 1aptE1 TYR 165 HE2 -0.15 -0.03 -0.12 -0.04 6.85 6.51 1aptE1 ASP 166 H -0.13 0.63 0.29 -0.55 8.40 8.64 1aptE1 ASP 166 HA 0.14 0.20 1.03 -0.75 4.63 5.24 1aptE1 ASP 166 HB2 -0.24 -0.08 0.21 -0.04 2.71 2.56 1aptE1 ASP 166 HB3 -0.72 0.13 -0.01 -0.04 2.70 2.05 1aptE1 PHE 167 H 0.51 0.99 0.45 -0.55 8.34 9.74 1aptE1 PHE 167 HA 0.26 0.15 1.22 -0.75 4.62 5.50 1aptE1 PHE 167 HB2 0.26 0.03 0.13 -0.04 3.15 3.53 1aptE1 PHE 167 HB3 0.27 0.03 -0.03 -0.04 3.06 3.29 1aptE1 PHE 167 HD2 0.28 0.06 -0.12 -0.04 7.28 7.46 1aptE1 PHE 167 HE2 -0.02 -0.04 -0.11 -0.04 7.38 7.17 1aptE1 PHE 167 HZ -0.28 -0.04 -0.13 -0.04 7.32 6.83 1aptE1 GLY 168 H 0.33 0.70 0.42 -0.55 8.43 9.34 1aptE1 GLY 168 HA2 0.28 0.37 0.60 -0.51 4.01 4.75 1aptE1 GLY 168 HA3 0.30 0.08 0.72 -0.51 4.01 4.61 1aptE1 PHE 169 H 0.22 0.23 -0.34 -0.55 8.34 7.90 1aptE1 PHE 169 HA 0.09 0.10 0.44 -0.75 4.62 4.50 1aptE1 PHE 169 HB2 0.08 -0.00 0.04 -0.04 3.15 3.23 1aptE1 PHE 169 HB3 0.09 0.14 -0.25 -0.04 3.06 3.00 1aptE1 PHE 169 HD2 0.10 0.10 -0.25 -0.04 7.28 7.19 1aptE1 PHE 169 HE2 0.09 0.04 -0.17 -0.04 7.38 7.30 1aptE1 PHE 169 HZ 0.08 -0.01 -0.15 -0.04 7.32 7.20 1aptE1 ILE 170 H 0.15 0.22 0.06 -0.55 8.25 8.13 1aptE1 ILE 170 HA -0.08 0.18 0.78 -0.75 4.18 4.30 1aptE1 ILE 170 HB 0.11 0.01 -0.01 -0.04 1.89 1.96 1aptE1 ILE 170 HG12 0.04 0.03 -0.19 -0.04 1.49 1.33 1aptE1 ILE 170 HG13 0.03 -0.06 -0.43 -0.04 1.21 0.71 1aptE1 ILE 170 HG23 0.26 -0.01 -0.36 -0.04 0.93 0.78 1aptE1 ILE 170 HD13 0.10 0.01 -0.15 -0.04 0.88 0.79 1aptE1 ASP 171 H -0.03 0.22 -0.01 -0.55 8.40 8.03 1aptE1 ASP 171 HA 0.03 0.15 0.70 -0.75 4.63 4.76 1aptE1 ASP 171 HB2 -0.09 0.07 -0.08 -0.04 2.71 2.56 1aptE1 ASP 171 HB3 -0.13 0.03 0.10 -0.04 2.70 2.66 1aptE1 SER 172 H -0.06 0.27 0.06 -0.55 8.46 8.18 1aptE1 SER 172 HA -0.68 0.11 0.29 -0.75 4.49 3.46 1aptE1 SER 172 HB2 -0.13 -0.01 0.03 -0.04 3.95 3.80 1aptE1 SER 172 HB3 -0.29 0.08 0.02 -0.04 3.93 3.70 1aptE1 SER 173 H -0.19 0.02 -0.36 -0.55 8.46 7.38 1aptE1 SER 173 HA -0.24 0.20 0.61 -0.75 4.49 4.31 1aptE1 SER 173 HB2 -0.10 0.04 0.09 -0.04 3.95 3.94 1aptE1 SER 173 HB3 -0.10 -0.04 0.04 -0.04 3.93 3.79 1aptE1 LYS 174 H -0.44 0.35 -0.41 -0.55 8.42 7.37 1aptE1 LYS 174 HA -0.17 0.15 0.56 -0.75 4.32 4.10 1aptE1 LYS 174 HB2 -1.02 0.09 0.03 -0.04 1.87 0.93 1aptE1 LYS 174 HB3 -0.23 -0.00 0.10 -0.04 1.79 1.62 1aptE1 LYS 174 HG2 -0.18 -0.13 -0.10 -0.04 1.46 1.02 1aptE1 LYS 174 HG3 -0.08 -0.07 -0.03 -0.04 1.46 1.24 1aptE1 LYS 174 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 1aptE1 LYS 174 HD3 -0.09 0.08 -0.08 -0.04 1.68 1.55 1aptE1 LYS 174 HE2 0.01 -0.05 -0.08 -0.04 2.99 2.84 1aptE1 LYS 174 HE3 -0.01 0.07 -0.07 -0.04 2.99 2.94 1aptE1 TYR 175 H -0.60 0.33 -0.38 -0.55 8.29 7.09 1aptE1 TYR 175 HA -0.11 0.14 0.77 -0.75 4.56 4.60 1aptE1 TYR 175 HB2 -0.09 0.13 -0.13 -0.04 3.06 2.93 1aptE1 TYR 175 HB3 -0.15 -0.04 -0.34 -0.04 2.98 2.41 1aptE1 TYR 175 HD2 -0.55 0.07 -0.48 -0.04 7.15 6.15 1aptE1 TYR 175 HE2 -0.16 -0.02 -0.24 -0.04 6.85 6.40 1aptE1 THR 176 H 0.11 0.61 0.11 -0.55 8.28 8.57 1aptE1 THR 176 HA -0.04 0.07 0.75 -0.75 4.39 4.41 1aptE1 THR 176 HB 0.05 0.05 0.07 -0.04 4.32 4.45 1aptE1 THR 176 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.10 1aptE1 GLY 177 H -0.00 0.08 0.14 -0.55 8.43 8.10 1aptE1 GLY 177 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 1aptE1 GLY 177 HA3 0.06 0.09 0.55 -0.51 4.01 4.19 1aptE1 SER 178 H 0.04 0.12 0.20 -0.55 8.46 8.28 1aptE1 SER 178 HA 0.17 0.15 0.81 -0.75 4.49 4.87 1aptE1 SER 178 HB2 0.01 -0.00 0.03 -0.04 3.95 3.95 1aptE1 SER 178 HB3 0.03 0.05 0.05 -0.04 3.93 4.02 1aptE1 LEU 179 H -0.05 0.04 0.08 -0.55 8.37 7.90 1aptE1 LEU 179 HA -0.44 0.32 0.50 -0.75 4.35 3.96 1aptE1 LEU 179 HB2 -0.21 -0.05 -0.00 -0.04 1.64 1.33 1aptE1 LEU 179 HB3 -0.73 -0.05 -0.16 -0.04 1.64 0.66 1aptE1 LEU 179 HG -0.89 0.02 -0.19 -0.04 1.64 0.55 1aptE1 LEU 179 HD13 -0.16 -0.02 -0.15 -0.04 0.93 0.55 1aptE1 LEU 179 HD23 -0.66 -0.00 -0.42 -0.04 0.89 -0.23 1aptE1 THR 180 H -0.49 0.55 0.39 -0.55 8.28 8.19 1aptE1 THR 180 HA -0.09 0.16 0.96 -0.75 4.39 4.66 1aptE1 THR 180 HB -0.27 -0.04 0.13 -0.04 4.32 4.11 1aptE1 THR 180 HG23 0.03 0.02 -0.00 -0.04 1.22 1.23 1aptE1 TYR 181 H 0.15 0.15 0.17 -0.55 8.29 8.21 1aptE1 TYR 181 HA -0.08 0.34 1.16 -0.75 4.56 5.22 1aptE1 TYR 181 HB2 -0.03 -0.02 0.03 -0.04 3.06 2.99 1aptE1 TYR 181 HB3 -0.04 0.03 -0.08 -0.04 2.98 2.85 1aptE1 TYR 181 HD2 -0.10 0.02 -0.29 -0.04 7.15 6.75 1aptE1 TYR 181 HE2 -0.12 0.01 -0.17 -0.04 6.85 6.53 1aptE1 THR 182 H 0.11 0.61 0.40 -0.55 8.28 8.85 1aptE1 THR 182 HA 0.10 0.11 0.81 -0.75 4.39 4.66 1aptE1 THR 182 HB 0.11 0.04 -0.18 -0.04 4.32 4.25 1aptE1 THR 182 HG23 0.17 0.05 -0.05 -0.04 1.22 1.34 1aptE1 GLY 183 H 0.10 0.07 0.19 -0.55 8.43 8.24 1aptE1 GLY 183 HA2 0.10 0.19 0.66 -0.51 4.01 4.45 1aptE1 GLY 183 HA3 0.08 0.02 0.37 -0.51 4.01 3.97 1aptE1 VAL 184 H 0.11 0.56 0.28 -0.55 8.24 8.64 1aptE1 VAL 184 HA 0.20 0.37 0.95 -0.75 4.13 4.90 1aptE1 VAL 184 HB 0.18 0.03 -0.24 -0.04 2.12 2.04 1aptE1 VAL 184 HG13 0.11 -0.06 -0.25 -0.04 0.97 0.73 1aptE1 VAL 184 HG23 0.41 -0.00 -0.28 -0.04 0.95 1.03 1aptE1 ASP 185 H 0.10 0.60 0.23 -0.55 8.40 8.77 1aptE1 ASP 185 HA -0.05 0.12 0.79 -0.75 4.63 4.73 1aptE1 ASP 185 HB2 0.01 0.06 0.01 -0.04 2.71 2.76 1aptE1 ASP 185 HB3 0.03 0.01 0.15 -0.04 2.70 2.85 1aptE1 ASN 186 H -0.24 0.29 0.10 -0.55 8.53 8.13 1aptE1 ASN 186 HA -0.34 0.37 0.87 -0.75 4.76 4.91 1aptE1 ASN 186 HB2 -1.62 -0.08 0.14 -0.04 2.88 1.28 1aptE1 ASN 186 HB3 -1.32 0.07 -0.01 -0.04 2.79 1.49 1aptE1 ASN 186 HD21 -0.39 0.05 0.02 -0.04 7.03 6.67 1aptE1 ASN 186 HD22 -1.29 -0.03 0.02 -0.04 7.74 6.40 1aptE1 SER 187 H -0.14 0.09 -0.30 -0.55 8.46 7.57 1aptE1 SER 187 HA -0.15 0.14 0.40 -0.75 4.49 4.13 1aptE1 SER 187 HB2 -0.07 0.07 0.07 -0.04 3.95 3.98 1aptE1 SER 187 HB3 -0.08 -0.00 0.09 -0.04 3.93 3.90 1aptE1 GLN 188 H -0.12 0.09 -0.26 -0.55 8.47 7.63 1aptE1 GLN 188 HA -0.15 0.26 0.74 -0.75 4.36 4.46 1aptE1 GLN 188 HB2 -0.02 -0.06 0.00 -0.04 2.15 2.03 1aptE1 GLN 188 HB3 -0.15 0.05 0.13 -0.04 2.02 2.01 1aptE1 GLN 188 HG2 -0.05 -0.09 -0.19 -0.04 2.40 2.03 1aptE1 GLN 188 HG3 -0.01 0.01 -0.04 -0.04 2.39 2.32 1aptE1 GLN 188 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1aptE1 GLN 188 HE22 -0.02 -0.03 -0.08 -0.04 7.69 7.52 1aptE1 GLY 189 H -0.24 0.44 -0.48 -0.55 8.43 7.60 1aptE1 GLY 189 HA2 -0.13 0.03 0.27 -0.51 4.01 3.67 1aptE1 GLY 189 HA3 -0.25 0.11 0.40 -0.51 4.01 3.76 1aptE1 PHE 190 H -0.14 -0.03 -0.29 -0.55 8.34 7.32 1aptE1 PHE 190 HA 0.23 0.24 0.85 -0.75 4.62 5.20 1aptE1 PHE 190 HB2 0.06 -0.03 -0.14 -0.04 3.15 2.99 1aptE1 PHE 190 HB3 0.23 -0.03 -0.08 -0.04 3.06 3.14 1aptE1 PHE 190 HD2 0.04 -0.03 -0.09 -0.04 7.28 7.15 1aptE1 PHE 190 HE2 0.07 0.11 -0.00 -0.04 7.38 7.52 1aptE1 PHE 190 HZ 0.13 -0.01 -0.01 -0.04 7.32 7.40 1aptE1 TRP 191 H 0.74 0.25 0.08 -0.55 7.97 8.50 1aptE1 TRP 191 HA 0.49 0.12 0.53 -0.75 4.62 5.00 1aptE1 TRP 191 HB2 0.46 0.05 0.28 -0.04 3.23 3.98 1aptE1 TRP 191 HB3 0.30 0.02 0.12 -0.04 3.23 3.62 1aptE1 TRP 191 HD1 0.26 0.16 0.13 -0.04 7.22 7.73 1aptE1 TRP 191 HE1 -0.10 0.50 0.16 -0.04 10.20 10.71 1aptE1 TRP 191 HE3 0.19 -0.00 -0.11 -0.04 7.59 7.63 1aptE1 TRP 191 HZ2 -0.20 0.01 -0.13 -0.04 7.44 7.08 1aptE1 TRP 191 HZ3 0.13 0.17 -0.12 -0.04 7.13 7.27 1aptE1 TRP 191 HH2 0.07 -0.02 -0.50 -0.04 7.19 6.70 1aptE1 SER 192 H 0.28 0.45 -0.06 -0.55 8.46 8.59 1aptE1 SER 192 HA 0.26 0.26 0.94 -0.75 4.49 5.20 1aptE1 SER 192 HB2 0.16 -0.11 -0.04 -0.04 3.95 3.92 1aptE1 SER 192 HB3 0.10 0.20 0.21 -0.04 3.93 4.40 1aptE1 PHE 193 H -0.12 0.67 0.45 -0.55 8.34 8.79 1aptE1 PHE 193 HA 0.09 0.23 0.87 -0.75 4.62 5.05 1aptE1 PHE 193 HB2 0.08 0.03 0.08 -0.04 3.15 3.29 1aptE1 PHE 193 HB3 0.15 0.04 -0.22 -0.04 3.06 2.98 1aptE1 PHE 193 HD2 0.02 0.10 -0.22 -0.04 7.28 7.15 1aptE1 PHE 193 HE2 -0.35 -0.03 -0.29 -0.04 7.38 6.66 1aptE1 PHE 193 HZ -1.74 -0.01 -0.22 -0.04 7.32 5.31 1aptE1 ASN 194 H 0.19 0.22 0.23 -0.55 8.53 8.63 1aptE1 ASN 194 HA -0.08 0.18 1.13 -0.75 4.76 5.24 1aptE1 ASN 194 HB2 0.05 -0.04 0.10 -0.04 2.88 2.95 1aptE1 ASN 194 HB3 -0.00 0.09 -0.01 -0.04 2.79 2.82 1aptE1 ASN 194 HD21 0.04 0.01 -0.05 -0.04 7.03 6.99 1aptE1 ASN 194 HD22 0.04 0.00 0.00 -0.04 7.74 7.74 1aptE1 VAL 195 H -0.19 0.67 0.45 -0.55 8.24 8.61 1aptE1 VAL 195 HA -0.09 0.22 1.00 -0.75 4.13 4.51 1aptE1 VAL 195 HB -0.19 0.04 0.09 -0.04 2.12 2.02 1aptE1 VAL 195 HG13 -0.16 0.01 -0.21 -0.04 0.97 0.57 1aptE1 VAL 195 HG23 -0.79 -0.02 -0.11 -0.04 0.95 -0.01 1aptE1 ASP 196 H -0.08 0.73 0.42 -0.55 8.40 8.93 1aptE1 ASP 196 HA -0.04 0.11 0.74 -0.75 4.63 4.69 1aptE1 ASP 196 HB2 -0.04 0.01 0.13 -0.04 2.71 2.77 1aptE1 ASP 196 HB3 -0.03 0.02 0.07 -0.04 2.70 2.72 1aptE1 SER 197 H -0.10 0.23 0.20 -0.55 8.46 8.24 1aptE1 SER 197 HA -0.01 0.12 0.28 -0.75 4.49 4.13 1aptE1 SER 197 HB2 -0.11 0.17 0.18 -0.04 3.95 4.14 1aptE1 SER 197 HB3 -0.06 0.11 -0.10 -0.04 3.93 3.84 1aptE1 TYR 198 H -0.26 0.49 0.23 -0.55 8.29 8.20 1aptE1 TYR 198 HA -0.17 0.22 0.92 -0.75 4.56 4.77 1aptE1 TYR 198 HB2 -0.22 0.12 0.07 -0.04 3.06 2.99 1aptE1 TYR 198 HB3 0.15 -0.05 -0.20 -0.04 2.98 2.84 1aptE1 TYR 198 HD2 0.20 0.10 -0.35 -0.04 7.15 7.06 1aptE1 TYR 198 HE2 0.15 0.05 -0.17 -0.04 6.85 6.84 1aptE1 THR 199 H -0.22 0.69 0.27 -0.55 8.28 8.48 1aptE1 THR 199 HA -0.17 0.21 0.91 -0.75 4.39 4.59 1aptE1 THR 199 HB -0.11 -0.07 -0.02 -0.04 4.32 4.08 1aptE1 THR 199 HG23 -0.05 -0.01 -0.29 -0.04 1.22 0.83 1aptE1 ALA 200 H 0.11 0.97 0.14 -0.55 8.40 9.08 1aptE1 ALA 200 HA 0.42 0.14 0.83 -0.75 4.34 4.97 1aptE1 ALA 200 HB3 0.48 -0.01 0.00 -0.04 1.41 1.83 1aptE1 GLY 201 H 0.14 0.57 0.09 -0.55 8.43 8.68 1aptE1 GLY 201 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 1aptE1 GLY 201 HA3 -0.04 0.03 0.46 -0.51 4.01 3.95 1aptE1 SER 202 H -0.04 0.17 0.26 -0.55 8.46 8.30 1aptE1 SER 202 HA -0.02 0.11 0.57 -0.75 4.49 4.40 1aptE1 SER 202 HB2 -0.03 0.04 0.05 -0.04 3.95 3.97 1aptE1 SER 202 HB3 -0.02 -0.02 0.17 -0.04 3.93 4.01 1aptE1 GLN 203 H 0.01 0.58 -0.31 -0.55 8.47 8.21 1aptE1 GLN 203 HA -0.03 0.13 0.90 -0.75 4.36 4.60 1aptE1 GLN 203 HB2 0.08 0.03 0.02 -0.04 2.15 2.24 1aptE1 GLN 203 HB3 0.03 0.01 -0.01 -0.04 2.02 2.01 1aptE1 GLN 203 HG2 -0.00 0.12 -0.33 -0.04 2.40 2.15 1aptE1 GLN 203 HG3 0.00 -0.00 -0.14 -0.04 2.39 2.21 1aptE1 GLN 203 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1aptE1 GLN 203 HE22 -0.01 -0.00 -0.08 -0.04 7.69 7.56 1aptE1 SER 204 H -0.09 0.19 0.19 -0.55 8.46 8.20 1aptE1 SER 204 HA -0.39 0.25 0.99 -0.75 4.49 4.59 1aptE1 SER 204 HB2 -0.14 -0.04 0.06 -0.04 3.95 3.79 1aptE1 SER 204 HB3 -0.23 0.07 0.16 -0.04 3.93 3.89 1aptE1 GLY 205 H -0.86 0.51 0.35 -0.55 8.43 7.89 1aptE1 GLY 205 HA2 -0.14 0.12 0.64 -0.51 4.01 4.12 1aptE1 GLY 205 HA3 -0.24 -0.00 0.29 -0.51 4.01 3.55 1aptE1 ASP 206 H 0.13 0.09 0.17 -0.55 8.40 8.25 1aptE1 ASP 206 HA 0.03 0.13 0.56 -0.75 4.63 4.61 1aptE1 ASP 206 HB2 0.13 0.02 0.09 -0.04 2.71 2.91 1aptE1 ASP 206 HB3 0.07 0.01 0.17 -0.04 2.70 2.91 1aptE1 GLY 207 H 0.06 0.18 0.15 -0.55 8.43 8.26 1aptE1 GLY 207 HA2 -0.11 -0.06 0.06 -0.51 4.01 3.40 1aptE1 GLY 207 HA3 -0.04 0.23 0.25 -0.51 4.01 3.94 1aptE1 PHE 208 H -0.30 0.47 0.35 -0.55 8.34 8.30 1aptE1 PHE 208 HA 0.04 0.09 0.51 -0.75 4.62 4.51 1aptE1 PHE 208 HB2 0.02 -0.04 0.17 -0.04 3.15 3.26 1aptE1 PHE 208 HB3 0.04 0.16 -0.03 -0.04 3.06 3.19 1aptE1 PHE 208 HD2 0.06 0.21 -0.33 -0.04 7.28 7.17 1aptE1 PHE 208 HE2 -0.01 0.01 -0.20 -0.04 7.38 7.14 1aptE1 PHE 208 HZ 0.20 0.03 -0.17 -0.04 7.32 7.33 1aptE1 SER 209 H 0.28 0.21 0.28 -0.55 8.46 8.68 1aptE1 SER 209 HA -0.03 0.25 1.22 -0.75 4.49 5.18 1aptE1 SER 209 HB2 0.01 0.09 0.10 -0.04 3.95 4.11 1aptE1 SER 209 HB3 0.05 -0.02 -0.02 -0.04 3.93 3.89 1aptE1 GLY 210 H -0.20 0.69 0.44 -0.55 8.43 8.82 1aptE1 GLY 210 HA2 0.25 0.11 0.74 -0.51 4.01 4.60 1aptE1 GLY 210 HA3 0.30 -0.01 0.33 -0.51 4.01 4.11 1aptE1 ILE 211 H 0.26 0.51 0.36 -0.55 8.25 8.83 1aptE1 ILE 211 HA 0.33 0.34 1.06 -0.75 4.18 5.16 1aptE1 ILE 211 HB 0.26 0.01 -0.14 -0.04 1.89 1.98 1aptE1 ILE 211 HG12 0.15 0.05 0.06 -0.04 1.49 1.71 1aptE1 ILE 211 HG13 0.19 -0.07 -0.32 -0.04 1.21 0.97 1aptE1 ILE 211 HG23 -0.14 0.00 -0.22 -0.04 0.93 0.54 1aptE1 ILE 211 HD13 -0.33 0.00 -0.10 -0.04 0.88 0.41 1aptE1 ALA 212 H 0.58 0.62 0.23 -0.55 8.40 9.29 1aptE1 ALA 212 HA 0.50 0.19 0.65 -0.75 4.34 4.92 1aptE1 ALA 212 HB3 0.34 0.01 0.09 -0.04 1.41 1.80 1aptE1 ASP 213 H 0.34 0.73 0.12 -0.55 8.40 9.04 1aptE1 ASP 213 HA 0.28 -0.03 0.74 -0.75 4.63 4.87 1aptE1 ASP 213 HB2 0.22 0.06 -0.35 -0.04 2.71 2.60 1aptE1 ASP 213 HB3 0.19 0.05 -0.05 -0.04 2.70 2.85 1aptE1 THR 214 H 0.20 0.07 0.10 -0.55 8.28 8.10 1aptE1 THR 214 HA 0.14 0.19 0.35 -0.75 4.39 4.32 1aptE1 THR 214 HB 0.17 0.13 0.06 -0.04 4.32 4.64 1aptE1 THR 214 HG23 0.14 0.02 -0.03 -0.04 1.22 1.31 1aptE1 GLY 215 H 0.17 -0.21 -0.26 -0.55 8.43 7.59 1aptE1 GLY 215 HA2 0.14 0.23 0.51 -0.51 4.01 4.38 1aptE1 GLY 215 HA3 0.14 -0.12 0.24 -0.51 4.01 3.76 1aptE1 THR 216 H 0.15 0.43 -0.28 -0.55 8.28 8.03 1aptE1 THR 216 HA 0.08 0.15 0.91 -0.75 4.39 4.77 1aptE1 THR 216 HB 0.10 0.04 0.06 -0.04 4.32 4.49 1aptE1 THR 216 HG23 0.02 0.01 -0.06 -0.04 1.22 1.14 1aptE1 THR 217 H 0.05 0.13 0.15 -0.55 8.28 8.05 1aptE1 THR 217 HA 0.14 0.17 0.46 -0.75 4.39 4.41 1aptE1 THR 217 HB -0.08 -0.10 0.09 -0.04 4.32 4.19 1aptE1 THR 217 HG23 0.03 0.05 -0.04 -0.04 1.22 1.22 1aptE1 LEU 218 H -0.02 -0.02 -0.05 -0.55 8.37 7.74 1aptE1 LEU 218 HA 0.01 0.22 0.81 -0.75 4.35 4.63 1aptE1 LEU 218 HB2 -0.08 -0.10 -0.06 -0.04 1.64 1.36 1aptE1 LEU 218 HB3 -0.08 0.18 0.03 -0.04 1.64 1.73 1aptE1 LEU 218 HG -0.21 -0.14 -0.10 -0.04 1.64 1.16 1aptE1 LEU 218 HD13 -0.17 0.02 -0.10 -0.04 0.93 0.64 1aptE1 LEU 218 HD23 -0.39 0.06 -0.11 -0.04 0.89 0.41 1aptE1 LEU 219 H -0.06 0.86 0.32 -0.55 8.37 8.95 1aptE1 LEU 219 HA -0.08 0.03 0.84 -0.75 4.35 4.38 1aptE1 LEU 219 HB2 0.01 -0.05 0.01 -0.04 1.64 1.57 1aptE1 LEU 219 HB3 -0.17 0.10 0.18 -0.04 1.64 1.71 1aptE1 LEU 219 HG -0.45 -0.07 -0.18 -0.04 1.64 0.90 1aptE1 LEU 219 HD13 -0.30 0.02 -0.05 -0.04 0.93 0.56 1aptE1 LEU 219 HD23 -0.12 0.01 -0.14 -0.04 0.89 0.60 1aptE1 LEU 220 H -0.20 0.62 0.29 -0.55 8.37 8.53 1aptE1 LEU 220 HA -0.18 0.41 0.90 -0.75 4.35 4.73 1aptE1 LEU 220 HB2 -0.17 -0.14 0.19 -0.04 1.64 1.47 1aptE1 LEU 220 HB3 -0.16 0.01 -0.19 -0.04 1.64 1.25 1aptE1 LEU 220 HG -0.08 -0.01 -0.21 -0.04 1.64 1.30 1aptE1 LEU 220 HD13 -0.07 -0.00 -0.03 -0.04 0.93 0.78 1aptE1 LEU 220 HD23 -0.09 0.08 -0.26 -0.04 0.89 0.57 1aptE1 LEU 221 H -0.24 0.63 0.26 -0.55 8.37 8.47 1aptE1 LEU 221 HA -0.43 0.14 0.78 -0.75 4.35 4.09 1aptE1 LEU 221 HB2 -0.35 0.04 -0.13 -0.04 1.64 1.16 1aptE1 LEU 221 HB3 -0.48 -0.07 -0.01 -0.04 1.64 1.04 1aptE1 LEU 221 HG -0.46 0.02 -0.49 -0.04 1.64 0.67 1aptE1 LEU 221 HD13 -0.77 0.02 -0.19 -0.04 0.93 -0.06 1aptE1 LEU 221 HD23 -0.51 0.03 -0.24 -0.04 0.89 0.12 1aptE1 ASP 222 H -0.45 0.19 0.08 -0.55 8.40 7.67 1aptE1 ASP 222 HA -0.20 0.02 0.46 -0.75 4.63 4.16 1aptE1 ASP 222 HB2 -0.26 0.00 0.07 -0.04 2.71 2.48 1aptE1 ASP 222 HB3 -0.14 -0.05 0.05 -0.04 2.70 2.52 1aptE1 ASP 223 H -0.09 0.17 0.20 -0.55 8.40 8.13 1aptE1 ASP 223 HA -0.03 0.09 0.38 -0.75 4.63 4.31 1aptE1 ASP 223 HB2 -0.03 0.01 0.14 -0.04 2.71 2.78 1aptE1 ASP 223 HB3 0.00 0.11 0.01 -0.04 2.70 2.77 1aptE1 SER 224 H -0.06 0.07 -0.27 -0.55 8.46 7.65 1aptE1 SER 224 HA 0.00 0.12 0.36 -0.75 4.49 4.22 1aptE1 SER 224 HB2 0.02 0.10 -0.04 -0.04 3.95 3.99 1aptE1 SER 224 HB3 -0.00 0.05 0.05 -0.04 3.93 3.99 1aptE1 VAL 225 H -0.13 0.10 -0.29 -0.55 8.24 7.37 1aptE1 VAL 225 HA -0.04 0.11 0.36 -0.75 4.13 3.80 1aptE1 VAL 225 HB -0.33 0.02 -0.02 -0.04 2.12 1.75 1aptE1 VAL 225 HG13 -0.32 0.02 -0.18 -0.04 0.97 0.45 1aptE1 VAL 225 HG23 -0.40 -0.01 -0.06 -0.04 0.95 0.44 1aptE1 VAL 226 H -0.10 0.39 -0.27 -0.55 8.24 7.71 1aptE1 VAL 226 HA -0.09 0.07 0.28 -0.75 4.13 3.64 1aptE1 VAL 226 HB 0.02 0.02 0.02 -0.04 2.12 2.14 1aptE1 VAL 226 HG13 0.12 0.01 -0.17 -0.04 0.97 0.88 1aptE1 VAL 226 HG23 -0.10 0.02 -0.39 -0.04 0.95 0.44 1aptE1 SER 227 H 0.01 0.59 -0.19 -0.55 8.46 8.32 1aptE1 SER 227 HA 0.02 0.01 0.31 -0.75 4.49 4.07 1aptE1 SER 227 HB2 0.03 0.11 0.14 -0.04 3.95 4.19 1aptE1 SER 227 HB3 0.04 0.00 -0.05 -0.04 3.93 3.88 1aptE1 GLN 228 H 0.03 0.49 -0.17 -0.55 8.47 8.27 1aptE1 GLN 228 HA 0.03 0.01 0.34 -0.75 4.36 3.98 1aptE1 GLN 228 HB2 0.08 0.08 0.19 -0.04 2.15 2.46 1aptE1 GLN 228 HB3 0.13 0.04 -0.13 -0.04 2.02 2.03 1aptE1 GLN 228 HG2 0.08 0.00 -0.00 -0.04 2.40 2.43 1aptE1 GLN 228 HG3 0.08 -0.03 0.01 -0.04 2.39 2.41 1aptE1 GLN 228 HE21 0.25 -0.01 -0.14 -0.04 6.97 7.03 1aptE1 GLN 228 HE22 0.12 -0.02 -0.07 -0.04 7.69 7.69 1aptE1 TYR 229 H 0.06 0.54 -0.28 -0.55 8.29 8.06 1aptE1 TYR 229 HA -0.10 0.06 0.45 -0.75 4.56 4.20 1aptE1 TYR 229 HB2 -0.21 -0.00 0.04 -0.04 3.06 2.85 1aptE1 TYR 229 HB3 -0.53 0.08 0.10 -0.04 2.98 2.59 1aptE1 TYR 229 HD2 -0.92 -0.03 -0.16 -0.04 7.15 5.99 1aptE1 TYR 229 HE2 -0.22 0.05 -0.21 -0.04 6.85 6.42 1aptE1 TYR 230 H -0.09 0.62 0.01 -0.55 8.29 8.28 1aptE1 TYR 230 HA -0.17 0.06 0.49 -0.75 4.56 4.18 1aptE1 TYR 230 HB2 -0.56 0.04 0.05 -0.04 3.06 2.55 1aptE1 TYR 230 HB3 -0.18 -0.02 0.04 -0.04 2.98 2.78 1aptE1 TYR 230 HD2 -0.30 0.05 -0.02 -0.04 7.15 6.84 1aptE1 TYR 230 HE2 0.14 0.05 -0.05 -0.04 6.85 6.95 1aptE1 SER 231 H -0.04 0.47 -0.41 -0.55 8.46 7.94 1aptE1 SER 231 HA 0.03 0.01 0.40 -0.75 4.49 4.18 1aptE1 SER 231 HB2 0.01 -0.09 0.09 -0.04 3.95 3.92 1aptE1 SER 231 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 1aptE1 GLN 232 H -0.17 0.38 -0.59 -0.55 8.47 7.54 1aptE1 GLN 232 HA -0.08 0.13 0.79 -0.75 4.36 4.45 1aptE1 GLN 232 HB2 -0.32 0.21 0.10 -0.04 2.15 2.09 1aptE1 GLN 232 HB3 -0.16 -0.11 0.19 -0.04 2.02 1.90 1aptE1 GLN 232 HG2 -0.08 -0.06 -0.02 -0.04 2.40 2.20 1aptE1 GLN 232 HG3 -0.10 0.10 -0.06 -0.04 2.39 2.29 1aptE1 GLN 232 HE21 -0.01 0.33 0.07 -0.04 6.97 7.32 1aptE1 GLN 232 HE22 -0.06 0.50 0.05 -0.04 7.69 8.14 1aptE1 VAL 233 H -0.07 0.52 -0.37 -0.55 8.24 7.77 1aptE1 VAL 233 HA -0.11 0.12 0.83 -0.75 4.13 4.22 1aptE1 VAL 233 HB 0.11 0.02 0.17 -0.04 2.12 2.37 1aptE1 VAL 233 HG13 -0.13 -0.01 -0.17 -0.04 0.97 0.63 1aptE1 VAL 233 HG23 -0.33 0.03 -0.10 -0.04 0.95 0.51 1aptE1 SER 234 H -0.03 0.19 0.08 -0.55 8.46 8.15 1aptE1 SER 234 HA 0.02 0.05 0.47 -0.75 4.49 4.27 1aptE1 SER 234 HB2 -0.00 0.05 0.12 -0.04 3.95 4.08 1aptE1 SER 234 HB3 0.01 -0.03 0.12 -0.04 3.93 4.00 1aptE1 GLY 235 H 0.05 0.16 0.25 -0.55 8.43 8.35 1aptE1 GLY 235 HA2 0.06 0.01 0.35 -0.51 4.01 3.92 1aptE1 GLY 235 HA3 0.07 0.00 0.45 -0.51 4.01 4.03 1aptE1 ALA 236 H 0.13 0.43 -0.17 -0.55 8.40 8.25 1aptE1 ALA 236 HA 0.25 0.22 0.64 -0.75 4.34 4.69 1aptE1 ALA 236 HB3 0.27 -0.01 0.07 -0.04 1.41 1.70 1aptE1 GLN 237 H 0.10 0.56 0.44 -0.55 8.47 9.02 1aptE1 GLN 237 HA 0.05 0.11 0.76 -0.75 4.36 4.52 1aptE1 GLN 237 HB2 0.02 0.10 -0.14 -0.04 2.15 2.09 1aptE1 GLN 237 HB3 -0.04 0.03 -0.11 -0.04 2.02 1.86 1aptE1 GLN 237 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.33 1aptE1 GLN 237 HG3 -0.03 -0.11 0.14 -0.04 2.39 2.35 1aptE1 GLN 237 HE21 0.06 -0.03 0.07 -0.04 6.97 7.03 1aptE1 GLN 237 HE22 0.05 -0.13 0.16 -0.04 7.69 7.73 1aptE1 GLN 238 H -0.23 0.14 0.15 -0.55 8.47 7.98 1aptE1 GLN 238 HA -0.52 0.08 0.28 -0.75 4.36 3.44 1aptE1 GLN 238 HB2 -0.27 0.02 0.13 -0.04 2.15 1.99 1aptE1 GLN 238 HB3 -0.30 -0.01 -0.06 -0.04 2.02 1.61 1aptE1 GLN 238 HG2 -1.75 -0.01 -0.13 -0.04 2.40 0.47 1aptE1 GLN 238 HG3 -0.66 0.04 -0.01 -0.04 2.39 1.72 1aptE1 GLN 238 HE21 -0.19 0.03 -0.05 -0.04 6.97 6.71 1aptE1 GLN 238 HE22 -0.37 -0.03 -0.13 -0.04 7.69 7.11 1aptE1 ASP 239 H -0.19 0.67 0.17 -0.55 8.40 8.50 1aptE1 ASP 239 HA -0.09 0.10 0.68 -0.75 4.63 4.57 1aptE1 ASP 239 HB2 -0.08 0.14 -0.10 -0.04 2.71 2.62 1aptE1 ASP 239 HB3 -0.10 0.09 0.13 -0.04 2.70 2.78 1aptE1 SER 240 H -0.08 0.24 0.06 -0.55 8.46 8.13 1aptE1 SER 240 HA -0.08 0.05 0.36 -0.75 4.49 4.08 1aptE1 SER 240 HB2 -0.05 0.08 0.06 -0.04 3.95 4.00 1aptE1 SER 240 HB3 -0.06 0.00 0.07 -0.04 3.93 3.89 1aptE1 ASN 241 H -0.05 0.01 -0.29 -0.55 8.53 7.66 1aptE1 ASN 241 HA -0.03 0.10 0.37 -0.75 4.76 4.45 1aptE1 ASN 241 HB2 -0.04 -0.05 0.01 -0.04 2.88 2.77 1aptE1 ASN 241 HB3 -0.03 0.11 0.00 -0.04 2.79 2.83 1aptE1 ASN 241 HD21 -0.03 0.01 0.01 -0.04 7.03 6.98 1aptE1 ASN 241 HD22 -0.03 0.03 0.02 -0.04 7.74 7.71 1aptE1 ALA 242 H -0.06 0.06 -0.27 -0.55 8.40 7.59 1aptE1 ALA 242 HA -0.03 0.27 0.58 -0.75 4.34 4.40 1aptE1 ALA 242 HB3 -0.06 -0.02 -0.02 -0.04 1.41 1.27 1aptE1 GLY 243 H -0.07 0.21 -0.01 -0.55 8.43 8.01 1aptE1 GLY 243 HA2 -0.06 -0.01 0.28 -0.51 4.01 3.71 1aptE1 GLY 243 HA3 -0.06 0.24 0.91 -0.51 4.01 4.60 1aptE1 GLY 244 H -0.11 0.34 0.06 -0.55 8.43 8.18 1aptE1 GLY 244 HA2 -0.15 -0.05 0.25 -0.51 4.01 3.55 1aptE1 GLY 244 HA3 -0.07 0.18 0.65 -0.51 4.01 4.27 1aptE1 TYR 245 H 0.03 0.14 0.17 -0.55 8.29 8.08 1aptE1 TYR 245 HA -0.20 0.11 0.42 -0.75 4.56 4.14 1aptE1 TYR 245 HB2 -0.84 0.05 0.15 -0.04 3.06 2.38 1aptE1 TYR 245 HB3 -0.87 0.09 -0.09 -0.04 2.98 2.08 1aptE1 TYR 245 HD2 -0.21 0.03 -0.09 -0.04 7.15 6.85 1aptE1 TYR 245 HE2 -0.00 0.00 -0.10 -0.04 6.85 6.71 1aptE1 VAL 246 H -0.05 0.68 0.48 -0.55 8.24 8.80 1aptE1 VAL 246 HA -0.38 0.28 1.03 -0.75 4.13 4.30 1aptE1 VAL 246 HB -0.22 -0.04 0.04 -0.04 2.12 1.86 1aptE1 VAL 246 HG13 -0.13 0.01 -0.23 -0.04 0.97 0.59 1aptE1 VAL 246 HG23 -0.08 0.02 -0.11 -0.04 0.95 0.74 1aptE1 PHE 247 H -0.66 0.50 0.35 -0.55 8.34 7.98 1aptE1 PHE 247 HA 0.05 0.15 0.51 -0.75 4.62 4.57 1aptE1 PHE 247 HB2 0.08 0.03 -0.00 -0.04 3.15 3.22 1aptE1 PHE 247 HB3 0.10 0.06 -0.12 -0.04 3.06 3.06 1aptE1 PHE 247 HD2 0.12 0.16 -0.49 -0.04 7.28 7.04 1aptE1 PHE 247 HE2 0.22 -0.02 -0.17 -0.04 7.38 7.37 1aptE1 PHE 247 HZ 0.16 0.07 -0.22 -0.04 7.32 7.30 1aptE1 ASP 248 H 0.24 0.22 0.13 -0.55 8.40 8.45 1aptE1 ASP 248 HA 0.08 0.15 0.55 -0.75 4.63 4.65 1aptE1 ASP 248 HB2 0.10 0.08 0.16 -0.04 2.71 3.01 1aptE1 ASP 248 HB3 0.12 -0.03 0.07 -0.04 2.70 2.82 1aptE1 CYS 249 H 0.07 0.20 0.17 -0.55 8.50 8.40 1aptE1 CYS 249 HA 0.21 0.14 0.26 -0.75 4.58 4.44 1aptE1 CYS 249 HB2 0.06 -0.02 -0.00 -0.04 2.97 2.97 1aptE1 CYS 249 HB3 0.08 0.08 -0.02 -0.04 2.97 3.06 1aptE1 SER 250 H 0.09 -0.01 -0.36 -0.55 8.46 7.64 1aptE1 SER 250 HA 0.07 0.21 0.59 -0.75 4.49 4.60 1aptE1 SER 250 HB2 0.04 0.03 0.08 -0.04 3.95 4.06 1aptE1 SER 250 HB3 0.05 -0.05 0.02 -0.04 3.93 3.91 1aptE1 THR 251 H 0.14 0.37 -0.46 -0.55 8.28 7.78 1aptE1 THR 251 HA 0.02 -0.04 0.38 -0.75 4.39 3.99 1aptE1 THR 251 HB -0.06 0.03 -0.12 -0.04 4.32 4.13 1aptE1 THR 251 HG23 -0.09 0.01 -0.14 -0.04 1.22 0.96 1aptE1 ASN 252 H -0.02 0.07 0.15 -0.55 8.53 8.18 1aptE1 ASN 252 HA -0.02 0.10 0.54 -0.75 4.76 4.63 1aptE1 ASN 252 HB2 -0.03 -0.05 0.22 -0.04 2.88 2.98 1aptE1 ASN 252 HB3 -0.03 0.01 0.02 -0.04 2.79 2.75 1aptE1 ASN 252 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.01 1aptE1 ASN 252 HD22 -0.01 -0.03 0.05 -0.04 7.74 7.71 1aptE1 LEU 253 H -0.04 0.16 0.08 -0.55 8.37 8.02 1aptE1 LEU 253 HA -0.16 0.20 0.73 -0.75 4.35 4.37 1aptE1 LEU 253 HB2 0.00 -0.05 0.01 -0.04 1.64 1.55 1aptE1 LEU 253 HB3 0.05 0.10 -0.04 -0.04 1.64 1.70 1aptE1 LEU 253 HG -0.18 0.09 -0.19 -0.04 1.64 1.32 1aptE1 LEU 253 HD13 0.04 0.03 -0.22 -0.04 0.93 0.74 1aptE1 LEU 253 HD23 -0.66 -0.01 -0.19 -0.04 0.89 -0.01 1aptE1 PRO 254 HA -0.02 0.02 0.50 -0.51 4.44 4.43 1aptE1 PRO 254 HB2 -0.05 0.10 0.05 -0.04 2.28 2.34 1aptE1 PRO 254 HB3 -0.08 -0.04 0.17 -0.04 2.02 2.02 1aptE1 PRO 254 HG2 -0.67 0.08 0.02 -0.04 2.03 1.43 1aptE1 PRO 254 HG3 -0.26 0.11 0.08 -0.04 2.03 1.92 1aptE1 PRO 254 HD2 -0.41 0.07 0.13 -0.04 3.68 3.44 1aptE1 PRO 254 HD3 -0.25 0.26 0.24 -0.04 3.65 3.86 1aptE1 ASP 255 H 0.05 0.06 0.21 -0.55 8.40 8.18 1aptE1 ASP 255 HA 0.13 0.16 0.60 -0.75 4.63 4.77 1aptE1 ASP 255 HB2 0.04 -0.02 0.00 -0.04 2.71 2.69 1aptE1 ASP 255 HB3 0.06 0.11 0.00 -0.04 2.70 2.83 1aptE1 PHE 256 H 0.21 0.63 0.27 -0.55 8.34 8.90 1aptE1 PHE 256 HA 0.13 0.24 0.99 -0.75 4.62 5.23 1aptE1 PHE 256 HB2 -0.04 0.02 -0.09 -0.04 3.15 3.00 1aptE1 PHE 256 HB3 0.04 0.00 0.08 -0.04 3.06 3.14 1aptE1 PHE 256 HD2 0.13 -0.01 -0.13 -0.04 7.28 7.23 1aptE1 PHE 256 HE2 0.10 -0.05 -0.21 -0.04 7.38 7.18 1aptE1 PHE 256 HZ 0.15 -0.07 -0.17 -0.04 7.32 7.18 1aptE1 SER 257 H -0.52 0.69 0.38 -0.55 8.46 8.46 1aptE1 SER 257 HA -0.09 0.36 0.95 -0.75 4.49 4.95 1aptE1 SER 257 HB2 -0.13 0.05 -0.14 -0.04 3.95 3.69 1aptE1 SER 257 HB3 -0.09 -0.05 -0.24 -0.04 3.93 3.51 1aptE1 VAL 258 H -0.08 0.64 0.33 -0.55 8.24 8.57 1aptE1 VAL 258 HA -0.11 0.21 1.03 -0.75 4.13 4.51 1aptE1 VAL 258 HB -0.08 -0.02 0.01 -0.04 2.12 1.99 1aptE1 VAL 258 HG13 0.22 -0.01 -0.18 -0.04 0.97 0.96 1aptE1 VAL 258 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.81 1aptE1 SER 259 H -0.11 0.53 0.27 -0.55 8.46 8.61 1aptE1 SER 259 HA -0.13 0.32 0.75 -0.75 4.49 4.67 1aptE1 SER 259 HB2 -0.09 0.06 -0.11 -0.04 3.95 3.76 1aptE1 SER 259 HB3 -0.08 -0.15 0.15 -0.04 3.93 3.81 1aptE1 ILE 260 H -0.08 1.09 0.26 -0.55 8.25 8.97 1aptE1 ILE 260 HA -0.03 0.13 1.03 -0.75 4.18 4.56 1aptE1 ILE 260 HB -0.05 0.05 0.12 -0.04 1.89 1.96 1aptE1 ILE 260 HG12 -0.09 0.05 -0.14 -0.04 1.49 1.26 1aptE1 ILE 260 HG13 -0.16 -0.12 -0.43 -0.04 1.21 0.45 1aptE1 ILE 260 HG23 -0.10 0.04 -0.14 -0.04 0.93 0.68 1aptE1 ILE 260 HD13 -0.76 0.01 -0.13 -0.04 0.88 -0.05 1aptE1 SER 261 H 0.01 0.15 0.12 -0.55 8.46 8.20 1aptE1 SER 261 HA 0.03 0.02 0.36 -0.75 4.49 4.14 1aptE1 SER 261 HB2 0.06 0.15 -0.16 -0.04 3.95 3.96 1aptE1 SER 261 HB3 0.05 0.05 0.27 -0.04 3.93 4.26 1aptE1 GLY 262 H 0.01 0.00 -0.30 -0.55 8.43 7.58 1aptE1 GLY 262 HA2 0.00 -0.03 0.23 -0.51 4.01 3.70 1aptE1 GLY 262 HA3 0.03 0.15 0.47 -0.51 4.01 4.16 1aptE1 TYR 263 H 0.11 0.58 -0.53 -0.55 8.29 7.89 1aptE1 TYR 263 HA -0.04 0.13 0.75 -0.75 4.56 4.65 1aptE1 TYR 263 HB2 -0.04 0.03 0.03 -0.04 3.06 3.05 1aptE1 TYR 263 HB3 -0.07 0.18 0.11 -0.04 2.98 3.16 1aptE1 TYR 263 HD2 -0.12 -0.04 -0.06 -0.04 7.15 6.89 1aptE1 TYR 263 HE2 -0.07 -0.02 -0.09 -0.04 6.85 6.62 1aptE1 THR 264 H -0.40 0.22 0.12 -0.55 8.28 7.67 1aptE1 THR 264 HA -0.32 0.23 0.89 -0.75 4.39 4.45 1aptE1 THR 264 HB -0.23 0.01 0.10 -0.04 4.32 4.16 1aptE1 THR 264 HG23 -0.17 -0.01 -0.28 -0.04 1.22 0.72 1aptE1 ALA 265 H -0.35 0.62 0.27 -0.55 8.40 8.39 1aptE1 ALA 265 HA -0.39 0.15 0.66 -0.75 4.34 4.01 1aptE1 ALA 265 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.36 1aptE1 THR 266 H -0.11 0.25 0.15 -0.55 8.28 8.03 1aptE1 THR 266 HA -0.00 0.21 1.17 -0.75 4.39 5.01 1aptE1 THR 266 HB -0.04 0.02 0.06 -0.04 4.32 4.32 1aptE1 THR 266 HG23 0.00 -0.02 -0.28 -0.04 1.22 0.88 1aptE1 VAL 267 H 0.14 0.85 0.36 -0.55 8.24 9.04 1aptE1 VAL 267 HA 0.03 0.23 0.84 -0.75 4.13 4.48 1aptE1 VAL 267 HB 0.25 -0.09 0.15 -0.04 2.12 2.39 1aptE1 VAL 267 HG13 0.09 0.04 -0.20 -0.04 0.97 0.86 1aptE1 VAL 267 HG23 0.30 0.00 -0.09 -0.04 0.95 1.12 1aptE1 PRO 268 HA 0.04 0.02 0.43 -0.51 4.44 4.42 1aptE1 PRO 268 HB2 0.03 -0.13 0.02 -0.04 2.28 2.16 1aptE1 PRO 268 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 1aptE1 PRO 268 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 1aptE1 PRO 268 HG3 0.01 0.11 0.09 -0.04 2.03 2.21 1aptE1 PRO 268 HD2 0.02 0.14 0.22 -0.04 3.68 4.03 1aptE1 PRO 268 HD3 0.01 0.37 0.16 -0.04 3.65 4.15 1aptE1 GLY 269 H 0.05 0.12 0.08 -0.55 8.43 8.13 1aptE1 GLY 269 HA2 0.10 0.17 0.21 -0.51 4.01 3.98 1aptE1 GLY 269 HA3 0.05 0.34 0.11 -0.51 4.01 4.00 1aptE1 SER 270 H 0.03 0.03 -0.31 -0.55 8.46 7.66 1aptE1 SER 270 HA 0.03 0.08 0.34 -0.75 4.49 4.19 1aptE1 SER 270 HB2 0.01 0.07 -0.02 -0.04 3.95 3.98 1aptE1 SER 270 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 1aptE1 LEU 271 H 0.02 0.26 -0.27 -0.55 8.37 7.84 1aptE1 LEU 271 HA -0.08 0.13 0.48 -0.75 4.35 4.13 1aptE1 LEU 271 HB2 0.03 0.10 0.06 -0.04 1.64 1.79 1aptE1 LEU 271 HB3 0.02 0.07 0.01 -0.04 1.64 1.70 1aptE1 LEU 271 HG 0.01 -0.10 -0.00 -0.04 1.64 1.50 1aptE1 LEU 271 HD13 0.02 0.04 -0.09 -0.04 0.93 0.86 1aptE1 LEU 271 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 1aptE1 ILE 272 H 0.06 0.40 -0.44 -0.55 8.25 7.72 1aptE1 ILE 272 HA 0.08 0.01 0.52 -0.75 4.18 4.04 1aptE1 ILE 272 HB 0.09 0.17 0.05 -0.04 1.89 2.16 1aptE1 ILE 272 HG12 -0.00 -0.06 -0.19 -0.04 1.49 1.20 1aptE1 ILE 272 HG13 0.06 0.16 -0.20 -0.04 1.21 1.19 1aptE1 ILE 272 HG23 -0.05 -0.06 0.04 -0.04 0.93 0.82 1aptE1 ILE 272 HD13 -0.00 0.03 -0.11 -0.04 0.88 0.76 1aptE1 ASN 273 H 0.10 0.35 -0.44 -0.55 8.53 8.00 1aptE1 ASN 273 HA 0.43 0.00 0.53 -0.75 4.76 4.97 1aptE1 ASN 273 HB2 0.17 -0.01 0.06 -0.04 2.88 3.06 1aptE1 ASN 273 HB3 0.10 0.13 0.17 -0.04 2.79 3.15 1aptE1 ASN 273 HD21 0.20 -0.12 0.02 -0.04 7.03 7.10 1aptE1 ASN 273 HD22 0.19 0.09 0.03 -0.04 7.74 8.00 1aptE1 TYR 274 H 0.30 0.46 0.13 -0.55 8.29 8.63 1aptE1 TYR 274 HA 0.04 0.12 0.36 -0.75 4.56 4.33 1aptE1 TYR 274 HB2 0.06 -0.07 -0.16 -0.04 3.06 2.84 1aptE1 TYR 274 HB3 0.04 0.16 -0.04 -0.04 2.98 3.10 1aptE1 TYR 274 HD2 0.03 -0.01 -0.11 -0.04 7.15 7.02 1aptE1 TYR 274 HE2 0.03 0.03 -0.14 -0.04 6.85 6.73 1aptE1 GLY 275 H 0.08 0.15 0.01 -0.55 8.43 8.13 1aptE1 GLY 275 HA2 -0.04 0.01 0.22 -0.51 4.01 3.69 1aptE1 GLY 275 HA3 -0.21 0.21 0.72 -0.51 4.01 4.22 1aptE1 PRO 276 HA -0.03 0.07 0.52 -0.51 4.44 4.49 1aptE1 PRO 276 HB2 -0.02 0.05 0.05 -0.04 2.28 2.33 1aptE1 PRO 276 HB3 -0.02 -0.02 0.14 -0.04 2.02 2.08 1aptE1 PRO 276 HG2 -0.03 0.05 0.10 -0.04 2.03 2.11 1aptE1 PRO 276 HG3 -0.02 0.03 0.11 -0.04 2.03 2.11 1aptE1 PRO 276 HD2 -0.08 0.16 0.21 -0.04 3.68 3.92 1aptE1 PRO 276 HD3 -0.04 0.15 0.22 -0.04 3.65 3.93 1aptE1 SER 277 H -0.04 0.73 0.42 -0.55 8.46 9.03 1aptE1 SER 277 HA 0.01 0.19 0.41 -0.75 4.49 4.34 1aptE1 SER 277 HB2 -0.05 0.02 -0.12 -0.04 3.95 3.75 1aptE1 SER 277 HB3 -0.10 -0.02 -0.40 -0.04 3.93 3.37 1aptE1 GLY 278 H -0.02 0.01 -0.15 -0.55 8.43 7.73 1aptE1 GLY 278 HA2 -0.01 0.00 0.25 -0.51 4.01 3.74 1aptE1 GLY 278 HA3 -0.00 0.19 0.36 -0.51 4.01 4.05 1aptE1 ASP 279 H -0.02 -0.02 -0.14 -0.55 8.40 7.67 1aptE1 ASP 279 HA -0.02 0.18 0.52 -0.75 4.63 4.56 1aptE1 ASP 279 HB2 -0.03 0.20 -0.44 -0.04 2.71 2.40 1aptE1 ASP 279 HB3 -0.04 -0.07 -0.12 -0.04 2.70 2.43 1aptE1 GLY 280 H -0.01 0.21 0.05 -0.55 8.43 8.13 1aptE1 GLY 280 HA2 -0.01 0.08 0.29 -0.51 4.01 3.87 1aptE1 GLY 280 HA3 -0.01 0.20 0.95 -0.51 4.01 4.64 1aptE1 SER 281 H -0.01 0.23 -0.01 -0.55 8.46 8.12 1aptE1 SER 281 HA -0.01 0.18 0.77 -0.75 4.49 4.68 1aptE1 SER 281 HB2 0.00 0.02 0.17 -0.04 3.95 4.10 1aptE1 SER 281 HB3 0.01 0.03 0.15 -0.04 3.93 4.07 1aptE1 THR 282 H -0.03 0.19 -0.13 -0.55 8.28 7.75 1aptE1 THR 282 HA -0.04 0.22 0.75 -0.75 4.39 4.56 1aptE1 THR 282 HB -0.12 0.04 0.01 -0.04 4.32 4.22 1aptE1 THR 282 HG23 -0.02 -0.01 -0.25 -0.04 1.22 0.90 1aptE1 CYS 283 H -0.29 0.82 0.33 -0.55 8.50 8.81 1aptE1 CYS 283 HA -0.10 0.11 0.81 -0.75 4.58 4.64 1aptE1 CYS 283 HB2 -0.17 0.06 -0.05 -0.04 2.97 2.76 1aptE1 CYS 283 HB3 -0.12 0.10 -0.14 -0.04 2.97 2.77 1aptE1 LEU 284 H -0.02 0.67 0.17 -0.55 8.37 8.64 1aptE1 LEU 284 HA -0.18 0.12 0.71 -0.75 4.35 4.24 1aptE1 LEU 284 HB2 0.00 -0.07 -0.03 -0.04 1.64 1.50 1aptE1 LEU 284 HB3 0.21 0.05 -0.01 -0.04 1.64 1.85 1aptE1 LEU 284 HG -0.01 0.24 -0.23 -0.04 1.64 1.60 1aptE1 LEU 284 HD13 -0.06 0.02 -0.27 -0.04 0.93 0.58 1aptE1 LEU 284 HD23 -0.13 0.00 -0.11 -0.04 0.89 0.61 1aptE1 GLY 285 H 0.03 0.55 0.28 -0.55 8.43 8.74 1aptE1 GLY 285 HA2 0.60 0.17 0.58 -0.51 4.01 4.85 1aptE1 GLY 285 HA3 0.61 -0.01 0.34 -0.51 4.01 4.43 1aptE1 GLY 286 H 0.25 0.66 0.37 -0.55 8.43 9.16 1aptE1 GLY 286 HA2 0.07 0.09 0.47 -0.51 4.01 4.12 1aptE1 GLY 286 HA3 0.09 0.09 0.34 -0.51 4.01 4.02 1aptE1 ILE 287 H 0.09 0.09 -0.15 -0.55 8.25 7.72 1aptE1 ILE 287 HA -0.18 0.32 0.95 -0.75 4.18 4.52 1aptE1 ILE 287 HB -0.46 -0.02 0.06 -0.04 1.89 1.44 1aptE1 ILE 287 HG12 -0.54 0.01 -0.06 -0.04 1.49 0.85 1aptE1 ILE 287 HG13 -0.43 -0.02 -0.16 -0.04 1.21 0.56 1aptE1 ILE 287 HG23 -0.37 -0.02 -0.20 -0.04 0.93 0.29 1aptE1 ILE 287 HD13 -1.25 0.00 -0.11 -0.04 0.88 -0.51 1aptE1 GLN 288 H -0.10 0.61 0.34 -0.55 8.47 8.76 1aptE1 GLN 288 HA 0.11 0.06 0.71 -0.75 4.36 4.49 1aptE1 GLN 288 HB2 -0.04 0.03 -0.03 -0.04 2.15 2.06 1aptE1 GLN 288 HB3 0.00 -0.09 0.20 -0.04 2.02 2.09 1aptE1 GLN 288 HG2 0.02 -0.03 -0.83 -0.04 2.40 1.52 1aptE1 GLN 288 HG3 -0.04 0.08 -0.14 -0.04 2.39 2.25 1aptE1 GLN 288 HE21 0.04 0.07 0.16 -0.04 6.97 7.20 1aptE1 GLN 288 HE22 0.07 0.56 0.02 -0.04 7.69 8.29 1aptE1 SER 289 H 0.02 0.13 0.17 -0.55 8.46 8.24 1aptE1 SER 289 HA -0.08 0.20 0.50 -0.75 4.49 4.36 1aptE1 SER 289 HB2 0.01 0.03 0.14 -0.04 3.95 4.08 1aptE1 SER 289 HB3 -0.02 0.11 0.17 -0.04 3.93 4.15 1aptE1 ASN 290 H -0.15 0.23 0.19 -0.55 8.53 8.27 1aptE1 ASN 290 HA -0.15 0.24 0.58 -0.75 4.76 4.68 1aptE1 ASN 290 HB2 -0.30 0.11 0.12 -0.04 2.88 2.77 1aptE1 ASN 290 HB3 -0.25 0.05 -0.33 -0.04 2.79 2.22 1aptE1 ASN 290 HD21 -0.25 -0.14 -0.20 -0.04 7.03 6.40 1aptE1 ASN 290 HD22 -0.33 0.36 -0.18 -0.04 7.74 7.55 1aptE1 SER 291 H -0.09 0.05 -0.33 -0.55 8.46 7.55 1aptE1 SER 291 HA -0.06 0.02 0.27 -0.75 4.49 3.96 1aptE1 SER 291 HB2 -0.07 0.15 0.05 -0.04 3.95 4.04 1aptE1 SER 291 HB3 -0.05 0.03 0.17 -0.04 3.93 4.05 1aptE1 GLY 292 H -0.11 -0.10 -0.31 -0.55 8.43 7.36 1aptE1 GLY 292 HA2 -0.08 -0.10 0.28 -0.51 4.01 3.60 1aptE1 GLY 292 HA3 -0.06 0.19 0.46 -0.51 4.01 4.10 1aptE1 ILE 293 H -0.18 0.31 -0.24 -0.55 8.25 7.59 1aptE1 ILE 293 HA -0.08 0.17 0.42 -0.75 4.18 3.94 1aptE1 ILE 293 HB -0.25 -0.00 0.10 -0.04 1.89 1.70 1aptE1 ILE 293 HG12 -0.42 0.00 0.11 -0.04 1.49 1.15 1aptE1 ILE 293 HG13 -0.95 -0.16 -0.11 -0.04 1.21 -0.05 1aptE1 ILE 293 HG23 -0.11 0.04 0.01 -0.04 0.93 0.83 1aptE1 ILE 293 HD13 -0.63 -0.00 -0.02 -0.04 0.88 0.19 1aptE1 GLY 294 H -0.15 -0.07 -0.32 -0.55 8.43 7.34 1aptE1 GLY 294 HA2 -0.01 -0.04 0.27 -0.51 4.01 3.72 1aptE1 GLY 294 HA3 0.06 0.24 0.66 -0.51 4.01 4.47 1aptE1 PHE 295 H -0.46 0.27 -0.08 -0.55 8.34 7.51 1aptE1 PHE 295 HA -0.01 0.13 0.65 -0.75 4.62 4.64 1aptE1 PHE 295 HB2 0.02 0.01 -0.04 -0.04 3.15 3.10 1aptE1 PHE 295 HB3 0.03 0.07 -0.14 -0.04 3.06 2.98 1aptE1 PHE 295 HD2 -0.02 0.10 -0.27 -0.04 7.28 7.05 1aptE1 PHE 295 HE2 -0.08 0.02 -0.11 -0.04 7.38 7.16 1aptE1 PHE 295 HZ -0.07 0.01 -0.07 -0.04 7.32 7.15 1aptE1 SER 296 H 0.15 0.61 0.46 -0.55 8.46 9.13 1aptE1 SER 296 HA -0.30 0.19 0.95 -0.75 4.49 4.59 1aptE1 SER 296 HB2 -0.11 0.00 0.01 -0.04 3.95 3.81 1aptE1 SER 296 HB3 -0.60 0.08 -0.05 -0.04 3.93 3.32 1aptE1 ILE 297 H -0.27 0.65 0.32 -0.55 8.25 8.40 1aptE1 ILE 297 HA 0.06 0.13 0.99 -0.75 4.18 4.60 1aptE1 ILE 297 HB -0.07 -0.03 0.17 -0.04 1.89 1.91 1aptE1 ILE 297 HG12 0.08 0.02 -0.08 -0.04 1.49 1.46 1aptE1 ILE 297 HG13 -0.13 -0.03 -0.30 -0.04 1.21 0.71 1aptE1 ILE 297 HG23 0.07 0.00 -0.12 -0.04 0.93 0.84 1aptE1 ILE 297 HD13 -0.06 0.00 -0.03 -0.04 0.88 0.75 1aptE1 PHE 298 H 0.28 0.69 0.19 -0.55 8.34 8.94 1aptE1 PHE 298 HA 0.01 0.04 0.64 -0.75 4.62 4.55 1aptE1 PHE 298 HB2 0.20 0.11 0.06 -0.04 3.15 3.48 1aptE1 PHE 298 HB3 -0.03 0.03 0.04 -0.04 3.06 3.06 1aptE1 PHE 298 HD2 -0.59 0.02 -0.18 -0.04 7.28 6.48 1aptE1 PHE 298 HE2 -0.17 -0.00 -0.21 -0.04 7.38 6.95 1aptE1 PHE 298 HZ 0.10 -0.01 -0.21 -0.04 7.32 7.16 1aptE1 GLY 299 H 0.10 0.29 0.14 -0.55 8.43 8.42 1aptE1 GLY 299 HA2 0.19 0.25 0.54 -0.51 4.01 4.48 1aptE1 GLY 299 HA3 0.12 0.33 0.24 -0.51 4.01 4.19 1aptE1 ASP 300 H 0.16 0.77 0.23 -0.55 8.40 9.02 1aptE1 ASP 300 HA 0.11 -0.09 0.34 -0.75 4.63 4.24 1aptE1 ASP 300 HB2 0.23 0.30 0.23 -0.04 2.71 3.43 1aptE1 ASP 300 HB3 0.28 -0.03 0.03 -0.04 2.70 2.94 1aptE1 ILE 301 H 0.15 0.21 -0.35 -0.55 8.25 7.71 1aptE1 ILE 301 HA 0.14 0.16 0.34 -0.75 4.18 4.07 1aptE1 ILE 301 HB 0.09 -0.18 -0.05 -0.04 1.89 1.71 1aptE1 ILE 301 HG12 0.12 0.27 0.20 -0.04 1.49 2.04 1aptE1 ILE 301 HG13 0.06 -0.00 0.20 -0.04 1.21 1.42 1aptE1 ILE 301 HG23 0.07 0.02 -0.27 -0.04 0.93 0.72 1aptE1 ILE 301 HD13 0.21 0.03 0.02 -0.04 0.88 1.11 1aptE1 PHE 302 H 0.31 0.15 -0.36 -0.55 8.34 7.89 1aptE1 PHE 302 HA 0.15 0.07 0.40 -0.75 4.62 4.49 1aptE1 PHE 302 HB2 0.28 -0.09 -0.03 -0.04 3.15 3.27 1aptE1 PHE 302 HB3 0.29 0.13 -0.07 -0.04 3.06 3.37 1aptE1 PHE 302 HD2 0.30 0.04 -0.21 -0.04 7.28 7.37 1aptE1 PHE 302 HE2 0.10 0.00 -0.18 -0.04 7.38 7.27 1aptE1 PHE 302 HZ -0.33 -0.02 -0.15 -0.04 7.32 6.78 1aptE1 LEU 303 H 0.27 0.47 -0.17 -0.55 8.37 8.40 1aptE1 LEU 303 HA -0.05 -0.02 0.39 -0.75 4.35 3.91 1aptE1 LEU 303 HB2 0.06 0.07 -0.00 -0.04 1.64 1.73 1aptE1 LEU 303 HB3 0.01 -0.05 0.00 -0.04 1.64 1.56 1aptE1 LEU 303 HG 0.39 0.17 -0.20 -0.04 1.64 1.95 1aptE1 LEU 303 HD13 0.18 -0.05 -0.28 -0.04 0.93 0.74 1aptE1 LEU 303 HD23 0.29 -0.03 -0.11 -0.04 0.89 1.00 1aptE1 LYS 304 H 0.04 0.50 -0.37 -0.55 8.42 8.04 1aptE1 LYS 304 HA -0.01 0.39 0.42 -0.75 4.32 4.37 1aptE1 LYS 304 HB2 0.07 0.18 0.05 -0.04 1.87 2.12 1aptE1 LYS 304 HB3 0.06 -0.10 -0.02 -0.04 1.79 1.70 1aptE1 LYS 304 HG2 0.13 -0.08 -0.45 -0.04 1.46 1.01 1aptE1 LYS 304 HG3 0.10 0.02 -0.15 -0.04 1.46 1.40 1aptE1 LYS 304 HD2 0.13 -0.03 -0.08 -0.04 1.69 1.68 1aptE1 LYS 304 HD3 0.31 -0.07 -0.26 -0.04 1.68 1.62 1aptE1 LYS 304 HE2 0.28 -0.05 -0.20 -0.04 2.99 2.99 1aptE1 LYS 304 HE3 0.16 0.04 -0.17 -0.04 2.99 2.97 1aptE1 SER 305 H -0.13 0.40 -0.46 -0.55 8.46 7.73 1aptE1 SER 305 HA -0.03 0.12 0.86 -0.75 4.49 4.68 1aptE1 SER 305 HB2 -0.07 -0.00 0.28 -0.04 3.95 4.12 1aptE1 SER 305 HB3 -0.06 -0.08 0.17 -0.04 3.93 3.92 1aptE1 GLN 306 H -0.13 0.46 -0.03 -0.55 8.47 8.22 1aptE1 GLN 306 HA -0.01 0.12 1.26 -0.75 4.36 4.98 1aptE1 GLN 306 HB2 -0.09 -0.05 -0.12 -0.04 2.15 1.84 1aptE1 GLN 306 HB3 0.02 0.01 0.01 -0.04 2.02 2.03 1aptE1 GLN 306 HG2 -0.48 0.04 -0.25 -0.04 2.40 1.67 1aptE1 GLN 306 HG3 -0.37 -0.09 -0.17 -0.04 2.39 1.72 1aptE1 GLN 306 HE21 -0.04 -0.12 -0.03 -0.04 6.97 6.74 1aptE1 GLN 306 HE22 -0.26 0.05 -0.26 -0.04 7.69 7.18 1aptE1 TYR 307 H 0.03 0.76 0.32 -0.55 8.29 8.85 1aptE1 TYR 307 HA -0.13 0.26 0.91 -0.75 4.56 4.85 1aptE1 TYR 307 HB2 -0.01 0.14 -0.05 -0.04 3.06 3.10 1aptE1 TYR 307 HB3 -0.16 -0.05 -0.02 -0.04 2.98 2.71 1aptE1 TYR 307 HD2 -0.27 0.02 -0.20 -0.04 7.15 6.66 1aptE1 TYR 307 HE2 -0.11 -0.06 -0.18 -0.04 6.85 6.46 1aptE1 VAL 308 H -0.54 0.55 0.32 -0.55 8.24 8.02 1aptE1 VAL 308 HA -0.72 0.42 1.17 -0.75 4.13 4.25 1aptE1 VAL 308 HB -0.34 -0.07 0.12 -0.04 2.12 1.79 1aptE1 VAL 308 HG13 -1.22 -0.01 -0.12 -0.04 0.97 -0.43 1aptE1 VAL 308 HG23 -0.12 0.03 -0.23 -0.04 0.95 0.59 1aptE1 VAL 309 H -0.84 0.80 0.39 -0.55 8.24 8.04 1aptE1 VAL 309 HA -0.54 0.19 1.04 -0.75 4.13 4.07 1aptE1 VAL 309 HB -0.44 -0.12 0.13 -0.04 2.12 1.65 1aptE1 VAL 309 HG13 -0.14 0.01 -0.26 -0.04 0.97 0.54 1aptE1 VAL 309 HG23 -0.33 0.02 -0.20 -0.04 0.95 0.40 1aptE1 PHE 310 H -0.60 0.86 0.39 -0.55 8.34 8.44 1aptE1 PHE 310 HA -1.01 0.13 0.82 -0.75 4.62 3.80 1aptE1 PHE 310 HB2 -2.76 -0.03 0.23 -0.04 3.15 0.55 1aptE1 PHE 310 HB3 -2.75 0.01 0.04 -0.04 3.06 0.33 1aptE1 PHE 310 HD2 -2.10 0.06 -0.06 -0.04 7.28 5.14 1aptE1 PHE 310 HE2 -0.34 0.05 -0.03 -0.04 7.38 7.02 1aptE1 PHE 310 HZ -0.13 -0.05 -0.12 -0.04 7.32 6.98 1aptE1 ASP 311 H -0.04 0.75 0.32 -0.55 8.40 8.89 1aptE1 ASP 311 HA 0.10 0.11 1.02 -0.75 4.63 5.10 1aptE1 ASP 311 HB2 0.04 -0.06 -0.12 -0.04 2.71 2.53 1aptE1 ASP 311 HB3 0.11 0.08 0.14 -0.04 2.70 2.98 1aptE1 SER 312 H 0.38 0.64 0.39 -0.55 8.46 9.32 1aptE1 SER 312 HA 0.48 0.03 0.49 -0.75 4.49 4.73 1aptE1 SER 312 HB2 0.33 -0.06 0.11 -0.04 3.95 4.29 1aptE1 SER 312 HB3 0.68 -0.03 0.08 -0.04 3.93 4.62 1aptE1 ASP 313 H 0.16 0.09 -0.23 -0.55 8.40 7.87 1aptE1 ASP 313 HA 0.08 0.08 0.54 -0.75 4.63 4.57 1aptE1 ASP 313 HB2 0.05 -0.03 0.09 -0.04 2.71 2.77 1aptE1 ASP 313 HB3 0.02 0.03 -0.03 -0.04 2.70 2.68 1aptE1 GLY 314 H 0.06 0.22 0.03 -0.55 8.43 8.19 1aptE1 GLY 314 HA2 0.03 -0.03 0.31 -0.51 4.01 3.80 1aptE1 GLY 314 HA3 0.06 0.12 0.48 -0.51 4.01 4.16 1aptE1 PRO 315 HA 0.18 0.16 -0.42 -0.51 4.44 3.84 1aptE1 PRO 315 HB2 0.31 0.03 -0.02 -0.04 2.28 2.56 1aptE1 PRO 315 HB3 0.22 0.06 0.07 -0.04 2.02 2.34 1aptE1 PRO 315 HG2 -0.01 -0.03 -0.02 -0.04 2.03 1.93 1aptE1 PRO 315 HG3 -0.27 -0.06 0.04 -0.04 2.03 1.69 1aptE1 PRO 315 HD2 -0.05 0.12 0.41 -0.04 3.68 4.12 1aptE1 PRO 315 HD3 -0.05 0.06 0.26 -0.04 3.65 3.88 1aptE1 GLN 316 H 0.30 0.66 0.24 -0.55 8.47 9.12 1aptE1 GLN 316 HA 0.18 0.09 0.73 -0.75 4.36 4.60 1aptE1 GLN 316 HB2 0.16 0.06 0.05 -0.04 2.15 2.38 1aptE1 GLN 316 HB3 0.09 0.01 -0.15 -0.04 2.02 1.92 1aptE1 GLN 316 HG2 0.05 0.24 0.00 -0.04 2.40 2.65 1aptE1 GLN 316 HG3 0.14 -0.08 -0.21 -0.04 2.39 2.19 1aptE1 GLN 316 HE21 -0.59 -0.03 -0.09 -0.04 6.97 6.22 1aptE1 GLN 316 HE22 -0.36 -0.03 -0.08 -0.04 7.69 7.17 1aptE1 LEU 317 H 0.07 0.57 0.33 -0.55 8.37 8.79 1aptE1 LEU 317 HA -0.41 0.39 1.13 -0.75 4.35 4.70 1aptE1 LEU 317 HB2 -0.18 -0.03 0.07 -0.04 1.64 1.47 1aptE1 LEU 317 HB3 -0.97 0.04 -0.07 -0.04 1.64 0.60 1aptE1 LEU 317 HG 0.14 -0.06 -0.22 -0.04 1.64 1.46 1aptE1 LEU 317 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.72 1aptE1 LEU 317 HD23 -1.20 0.03 -0.01 -0.04 0.89 -0.33 1aptE1 GLY 318 H -0.71 0.52 0.40 -0.55 8.43 8.10 1aptE1 GLY 318 HA2 -0.87 0.36 0.97 -0.51 4.01 3.96 1aptE1 GLY 318 HA3 -1.25 -0.04 0.24 -0.51 4.01 2.45 1aptE1 PHE 319 H -0.48 0.60 0.38 -0.55 8.34 8.29 1aptE1 PHE 319 HA -0.42 0.36 1.13 -0.75 4.62 4.94 1aptE1 PHE 319 HB2 -0.50 -0.01 0.06 -0.04 3.15 2.66 1aptE1 PHE 319 HB3 -0.18 0.02 -0.04 -0.04 3.06 2.82 1aptE1 PHE 319 HD2 -0.23 0.10 -0.09 -0.04 7.28 7.02 1aptE1 PHE 319 HE2 -0.35 -0.01 -0.15 -0.04 7.38 6.83 1aptE1 PHE 319 HZ -1.41 -0.05 -0.16 -0.04 7.32 5.67 1aptE1 ALA 320 H -0.16 0.51 0.34 -0.55 8.40 8.55 1aptE1 ALA 320 HA -0.33 0.13 0.53 -0.75 4.34 3.91 1aptE1 ALA 320 HB3 -0.32 0.06 -0.12 -0.04 1.41 0.99 1aptE1 PRO 321 HA 0.06 0.23 0.75 -0.51 4.44 4.97 1aptE1 PRO 321 HB2 0.06 -0.00 0.06 -0.04 2.28 2.36 1aptE1 PRO 321 HB3 0.06 0.06 0.20 -0.04 2.02 2.30 1aptE1 PRO 321 HG2 0.11 -0.00 0.12 -0.04 2.03 2.22 1aptE1 PRO 321 HG3 0.20 0.02 0.15 -0.04 2.03 2.36 1aptE1 PRO 321 HD2 0.08 0.36 0.28 -0.04 3.68 4.36 1aptE1 PRO 321 HD3 0.10 0.10 0.25 -0.04 3.65 4.06 1aptE1 GLN 322 H 0.03 0.49 0.28 -0.55 8.47 8.72 1aptE1 GLN 322 HA 0.06 0.14 0.51 -0.75 4.36 4.31 1aptE1 GLN 322 HB2 0.02 0.05 -0.01 -0.04 2.15 2.16 1aptE1 GLN 322 HB3 0.02 0.09 -0.09 -0.04 2.02 2.00 1aptE1 GLN 322 HG2 0.08 -0.01 -0.06 -0.04 2.40 2.37 1aptE1 GLN 322 HG3 0.04 -0.15 -0.67 -0.04 2.39 1.57 1aptE1 GLN 322 HE21 -0.03 0.42 0.15 -0.04 6.97 7.47 1aptE1 GLN 322 HE22 -0.03 0.51 0.11 -0.04 7.69 8.24 1aptE1 ALA 323 H -0.01 0.54 -0.03 -0.55 8.40 8.35 1aptE1 ALA 323 HA -0.01 0.12 0.28 -0.75 4.34 3.97 1aptE1 ALA 323 HB3 -0.07 0.01 -0.24 -0.04 1.41 1.07