============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 5 1.000 -15.743 0.028 -49.078 -99.200 -91.000 TYR 7 0.840 -11.692 2.490 -50.440 -99.200 -91.000 TYR 10 0.840 -21.408 10.138 -48.193 -99.200 -91.000 HIS 11 0.900 -19.563 1.857 -49.315 -99.200 -91.000 TYR 17 0.840 -20.136 -2.650 -37.578 -99.200 -91.000 PHE 19 1.000 -12.656 -0.850 -45.330 -99.200 -91.000 HIS 27 0.900 -3.276 -5.002 -46.219 -99.200 -91.000 TYR 40 0.840 -30.645 1.988 -25.156 -99.200 -91.000 TYR 46 0.840 -17.123 -5.190 -34.684 -99.200 -91.000 PHE 50 1.000 -5.436 0.487 -39.309 -99.200 -91.000 TRP 61 1.040 -10.000 7.642 -29.865 -99.200 -91.000 TRP6 61 1.020 -10.832 5.433 -29.743 -99.200 -91.000 HIS 67 0.900 -21.940 15.240 -32.839 -99.200 -91.000 TRP 71 1.040 -24.426 9.376 -43.363 -99.200 -91.000 TRP6 71 1.020 -25.624 8.611 -45.251 -99.200 -91.000 TRP 79 1.040 -9.211 7.630 -49.163 -99.200 -91.000 TRP6 79 1.020 -7.234 8.641 -48.345 -99.200 -91.000 PHE 80 1.000 -8.196 9.652 -42.009 -99.200 -91.000 PHE 84 1.000 -4.576 4.971 -40.803 -99.200 -91.000 TYR 88 0.840 4.489 -0.775 -41.889 -99.200 -91.000 PHE 94 1.000 0.603 5.193 -41.651 -99.200 -91.000 PHE 104 1.000 -5.226 0.836 -30.235 -99.200 -91.000 PHE 114 1.000 -23.054 4.881 -40.896 -99.200 -91.000 PHE 116 1.000 -33.963 6.491 -36.262 -99.200 -91.000 HIS 118 0.900 -26.695 4.334 -44.228 -99.200 -91.000 TRP 124 1.040 -30.686 9.749 -34.290 -99.200 -91.000 TRP6 124 1.020 -32.675 10.614 -33.327 -99.200 -91.000 TRP 145 1.040 -17.120 12.327 -24.804 -99.200 -91.000 TRP6 145 1.020 -15.484 10.642 -25.046 -99.200 -91.000 PHE 149 1.000 -23.179 15.225 -17.904 -99.200 -91.000 TYR 163 0.840 -30.735 14.662 -22.630 -99.200 -91.000 HIS 164 0.900 -26.863 17.691 -19.908 -99.200 -91.000 TYR 167 0.840 -25.644 8.151 -15.758 -99.200 -91.000 PHE 180 1.000 -9.084 -0.014 -26.660 -99.200 -91.000 HIS 184 0.900 -3.112 1.803 -25.278 -99.200 -91.000 PHE 187 1.000 -5.292 4.998 -27.072 -99.200 -91.000 PHE 190 1.000 -9.964 10.877 -27.550 -99.200 -91.000 HIS 194 0.900 -17.385 15.554 -33.756 -99.200 -91.000 TYR 196 0.840 -22.088 22.361 -41.283 -99.200 -91.000 TYR 202 0.840 -5.585 25.132 -29.677 -99.200 -91.000 TYR 204 0.840 -9.532 22.432 -21.030 -99.200 -91.000 TYR 206 0.840 -14.254 21.942 -19.120 -99.200 -91.000 TYR 232 0.840 -7.835 17.859 -53.573 -99.200 -91.000 TYR 236 0.840 -10.203 21.937 -42.149 -99.200 -91.000 TYR 238 0.840 -4.402 27.943 -36.647 -99.200 -91.000 TYR 246 0.840 -20.608 25.202 -31.129 -99.200 -91.000 TRP 255 1.040 -12.571 11.665 -20.362 -99.200 -91.000 TRP6 255 1.020 -11.373 10.034 -21.596 -99.200 -91.000 TYR 257 0.840 -4.686 19.409 -22.613 -99.200 -91.000 TYR 263 0.840 1.448 16.060 -28.970 -99.200 -91.000 PHE 265 1.000 -4.178 19.001 -31.978 -99.200 -91.000 PHE 267 1.000 -8.033 17.013 -38.088 -99.200 -91.000 TYR 275 0.840 -23.698 20.866 -51.743 -99.200 -91.000 PHE 277 1.000 -24.665 18.466 -39.680 -99.200 -91.000 TRP 292 1.040 -2.821 10.187 -44.765 -99.200 -91.000 TRP6 292 1.020 -2.597 9.400 -42.542 -99.200 -91.000 HIS 301 0.900 3.983 18.787 -35.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hlpA1 SER 3 HA 0.01 0.04 0.17 -0.75 4.49 3.95 3hlpA1 SER 3 HB2 0.01 0.06 0.09 -0.04 3.95 4.06 3hlpA1 SER 3 HB3 0.02 0.08 0.05 -0.04 3.93 4.03 3hlpA1 THR 4 H 0.02 0.21 0.05 -0.55 8.28 8.02 3hlpA1 THR 4 HA 0.19 0.06 0.50 -0.75 4.39 4.39 3hlpA1 THR 4 HB 0.22 0.02 0.08 -0.04 4.32 4.60 3hlpA1 THR 4 HG23 -0.29 0.00 -0.05 -0.04 1.22 0.84 3hlpA1 ASN 5 H 0.09 0.04 -0.32 -0.55 8.53 7.80 3hlpA1 ASN 5 HA 0.15 0.15 0.61 -0.75 4.76 4.92 3hlpA1 ASN 5 HB2 0.06 -0.03 0.00 -0.04 2.88 2.88 3hlpA1 ASN 5 HB3 0.07 0.03 -0.01 -0.04 2.79 2.84 3hlpA1 ASN 5 HD21 0.03 0.05 -0.02 -0.04 7.03 7.06 3hlpA1 ASN 5 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 3hlpA1 THR 6 H 0.12 0.29 -0.33 -0.55 8.28 7.82 3hlpA1 THR 6 HA 0.09 0.19 0.79 -0.75 4.39 4.72 3hlpA1 THR 6 HB 0.04 -0.06 0.06 -0.04 4.32 4.32 3hlpA1 THR 6 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.09 3hlpA1 PHE 7 H 0.24 0.16 -0.16 -0.55 8.34 8.03 3hlpA1 PHE 7 HA -0.10 -0.04 0.45 -0.75 4.62 4.17 3hlpA1 PHE 7 HB2 -0.02 0.04 0.08 -0.04 3.15 3.21 3hlpA1 PHE 7 HB3 -0.31 0.13 0.02 -0.04 3.06 2.86 3hlpA1 PHE 7 HD2 -0.96 -0.00 -0.27 -0.04 7.28 6.00 3hlpA1 PHE 7 HE2 -0.47 0.00 -0.14 -0.04 7.38 6.72 3hlpA1 PHE 7 HZ -0.92 -0.08 -0.13 -0.04 7.32 6.14 3hlpA1 ASN 8 H -0.68 0.10 0.09 -0.55 8.53 7.49 3hlpA1 ASN 8 HA -0.05 0.16 0.67 -0.75 4.76 4.79 3hlpA1 ASN 8 HB2 -0.13 0.11 0.08 -0.04 2.88 2.90 3hlpA1 ASN 8 HB3 -0.20 -0.03 0.16 -0.04 2.79 2.68 3hlpA1 ASN 8 HD21 -0.07 0.01 -0.10 -0.04 7.03 6.83 3hlpA1 ASN 8 HD22 -0.10 0.03 -0.03 -0.04 7.74 7.60 3hlpA1 TYR 9 H 0.24 0.33 0.11 -0.55 8.29 8.42 3hlpA1 TYR 9 HA 0.27 0.13 0.47 -0.75 4.56 4.68 3hlpA1 TYR 9 HB2 0.24 0.01 0.03 -0.04 3.06 3.31 3hlpA1 TYR 9 HB3 0.38 -0.03 0.06 -0.04 2.98 3.35 3hlpA1 TYR 9 HD2 0.15 -0.02 -0.06 -0.04 7.15 7.19 3hlpA1 TYR 9 HE2 -0.09 0.12 -0.09 -0.04 6.85 6.76 3hlpA1 ALA 10 H 0.06 0.07 -0.34 -0.55 8.40 7.65 3hlpA1 ALA 10 HA -0.02 0.12 0.65 -0.75 4.34 4.34 3hlpA1 ALA 10 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3hlpA1 THR 11 H -0.12 0.37 -0.43 -0.55 8.28 7.55 3hlpA1 THR 11 HA -0.25 0.07 0.74 -0.75 4.39 4.20 3hlpA1 THR 11 HB -0.16 -0.02 -0.18 -0.04 4.32 3.91 3hlpA1 THR 11 HG23 -0.50 0.04 -0.16 -0.04 1.22 0.56 3hlpA1 TYR 12 H -0.10 0.09 0.14 -0.55 8.29 7.87 3hlpA1 TYR 12 HA -0.09 0.12 0.75 -0.75 4.56 4.58 3hlpA1 TYR 12 HB2 0.07 -0.01 0.10 -0.04 3.06 3.17 3hlpA1 TYR 12 HB3 -0.31 0.06 0.02 -0.04 2.98 2.71 3hlpA1 TYR 12 HD2 0.15 -0.00 0.02 -0.04 7.15 7.27 3hlpA1 TYR 12 HE2 0.16 0.03 -0.24 -0.04 6.85 6.77 3hlpA1 HIS 13 H 0.10 0.16 0.16 -0.55 8.41 8.28 3hlpA1 HIS 13 HA -0.08 0.18 0.86 -0.75 4.63 4.84 3hlpA1 HIS 13 HB2 0.08 0.01 -0.01 -0.04 3.26 3.29 3hlpA1 HIS 13 HB3 0.02 -0.09 0.02 -0.04 3.20 3.11 3hlpA1 HIS 13 HD2 -0.01 0.04 -0.05 -0.04 6.97 6.90 3hlpA1 HIS 13 HE1 -0.60 -0.06 -0.02 -0.04 7.75 7.03 3hlpA1 THR 14 H -0.06 0.10 0.14 -0.55 8.28 7.91 3hlpA1 THR 14 HA -1.28 0.24 0.61 -0.75 4.39 3.21 3hlpA1 THR 14 HB -0.41 -0.03 0.16 -0.04 4.32 4.01 3hlpA1 THR 14 HG23 -0.29 0.06 0.03 -0.04 1.22 0.99 3hlpA1 LEU 15 H -0.40 0.23 0.12 -0.55 8.37 7.77 3hlpA1 LEU 15 HA 0.18 0.12 0.44 -0.75 4.35 4.33 3hlpA1 LEU 15 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 3hlpA1 LEU 15 HB3 -0.15 -0.01 0.14 -0.04 1.64 1.57 3hlpA1 LEU 15 HG -0.79 -0.00 -0.15 -0.04 1.64 0.66 3hlpA1 LEU 15 HD13 -0.10 0.01 0.06 -0.04 0.93 0.86 3hlpA1 LEU 15 HD23 -0.15 0.03 -0.00 -0.04 0.89 0.73 3hlpA1 ASP 16 H -0.12 0.12 -0.08 -0.55 8.40 7.78 3hlpA1 ASP 16 HA -0.01 0.11 0.29 -0.75 4.63 4.27 3hlpA1 ASP 16 HB2 -0.04 -0.03 0.07 -0.04 2.71 2.67 3hlpA1 ASP 16 HB3 0.02 0.09 -0.02 -0.04 2.70 2.75 3hlpA1 GLU 17 H -0.00 0.00 -0.36 -0.55 8.60 7.69 3hlpA1 GLU 17 HA 0.09 0.11 0.41 -0.75 4.29 4.14 3hlpA1 GLU 17 HB2 0.09 -0.04 0.11 -0.04 2.09 2.21 3hlpA1 GLU 17 HB3 0.06 0.09 -0.01 -0.04 1.99 2.09 3hlpA1 GLU 17 HG2 0.05 0.09 0.02 -0.04 2.34 2.46 3hlpA1 GLU 17 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 3hlpA1 ILE 18 H 0.12 0.47 -0.25 -0.55 8.25 8.04 3hlpA1 ILE 18 HA 0.10 0.07 0.40 -0.75 4.18 4.00 3hlpA1 ILE 18 HB 0.18 0.06 0.09 -0.04 1.89 2.17 3hlpA1 ILE 18 HG12 0.06 0.00 -0.08 -0.04 1.49 1.43 3hlpA1 ILE 18 HG13 0.18 0.10 -0.11 -0.04 1.21 1.34 3hlpA1 ILE 18 HG23 0.12 -0.01 -0.15 -0.04 0.93 0.85 3hlpA1 ILE 18 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.72 3hlpA1 TYR 19 H 0.28 0.60 -0.06 -0.55 8.29 8.56 3hlpA1 TYR 19 HA 0.09 0.01 0.43 -0.75 4.56 4.34 3hlpA1 TYR 19 HB2 0.11 0.05 0.13 -0.04 3.06 3.31 3hlpA1 TYR 19 HB3 0.12 0.01 -0.02 -0.04 2.98 3.05 3hlpA1 TYR 19 HD2 0.19 -0.04 -0.07 -0.04 7.15 7.19 3hlpA1 TYR 19 HE2 0.08 -0.01 0.02 -0.04 6.85 6.89 3hlpA1 ASP 20 H 0.18 0.54 -0.23 -0.55 8.40 8.34 3hlpA1 ASP 20 HA 0.04 0.04 0.51 -0.75 4.63 4.46 3hlpA1 ASP 20 HB2 0.10 0.06 0.14 -0.04 2.71 2.96 3hlpA1 ASP 20 HB3 0.06 -0.01 0.02 -0.04 2.70 2.72 3hlpA1 PHE 21 H 0.20 0.55 -0.16 -0.55 8.34 8.37 3hlpA1 PHE 21 HA -0.14 -0.00 0.42 -0.75 4.62 4.14 3hlpA1 PHE 21 HB2 -0.51 -0.01 0.08 -0.04 3.15 2.68 3hlpA1 PHE 21 HB3 -0.20 0.11 0.21 -0.04 3.06 3.13 3hlpA1 PHE 21 HD2 -0.62 0.02 -0.09 -0.04 7.28 6.55 3hlpA1 PHE 21 HE2 -0.15 0.02 -0.04 -0.04 7.38 7.16 3hlpA1 PHE 21 HZ -0.13 0.01 -0.03 -0.04 7.32 7.14 3hlpA1 MET 22 H 0.08 0.48 -0.25 -0.55 8.47 8.24 3hlpA1 MET 22 HA -0.30 0.02 0.35 -0.75 4.52 3.84 3hlpA1 MET 22 HB2 -0.13 0.17 0.15 -0.04 2.15 2.30 3hlpA1 MET 22 HB3 -0.22 -0.03 -0.05 -0.04 2.03 1.70 3hlpA1 MET 22 HG2 0.05 -0.02 -0.01 -0.04 2.63 2.61 3hlpA1 MET 22 HG3 0.15 0.00 0.02 -0.04 2.56 2.69 3hlpA1 MET 22 HE3 -0.00 -0.00 -0.09 -0.04 2.10 1.96 3hlpA1 ASP 23 H -0.14 0.37 -0.22 -0.55 8.40 7.86 3hlpA1 ASP 23 HA -0.18 0.03 0.34 -0.75 4.63 4.06 3hlpA1 ASP 23 HB2 -0.08 0.11 0.15 -0.04 2.71 2.85 3hlpA1 ASP 23 HB3 -0.09 -0.02 0.00 -0.04 2.70 2.55 3hlpA1 LEU 24 H -0.17 0.56 -0.10 -0.55 8.37 8.11 3hlpA1 LEU 24 HA -0.11 0.02 0.44 -0.75 4.35 3.95 3hlpA1 LEU 24 HB2 -0.24 0.12 0.14 -0.04 1.64 1.62 3hlpA1 LEU 24 HB3 -0.11 -0.13 -0.01 -0.04 1.64 1.34 3hlpA1 LEU 24 HG -0.04 0.16 -0.00 -0.04 1.64 1.72 3hlpA1 LEU 24 HD13 0.04 -0.04 -0.14 -0.04 0.93 0.75 3hlpA1 LEU 24 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 3hlpA1 LEU 25 H -0.46 0.61 -0.18 -0.55 8.37 7.79 3hlpA1 LEU 25 HA -0.16 -0.02 0.34 -0.75 4.35 3.76 3hlpA1 LEU 25 HB2 -0.91 0.01 0.06 -0.04 1.64 0.76 3hlpA1 LEU 25 HB3 -0.42 0.08 0.06 -0.04 1.64 1.32 3hlpA1 LEU 25 HG -0.08 0.03 -0.11 -0.04 1.64 1.43 3hlpA1 LEU 25 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 3hlpA1 LEU 25 HD23 -0.06 0.02 -0.17 -0.04 0.89 0.65 3hlpA1 VAL 26 H -0.22 0.51 -0.14 -0.55 8.24 7.85 3hlpA1 VAL 26 HA -0.13 0.12 0.34 -0.75 4.13 3.71 3hlpA1 VAL 26 HB -0.16 0.04 0.11 -0.04 2.12 2.08 3hlpA1 VAL 26 HG13 -0.12 0.05 -0.06 -0.04 0.97 0.80 3hlpA1 VAL 26 HG23 -0.21 0.01 -0.20 -0.04 0.95 0.50 3hlpA1 ALA 27 H -0.12 0.52 -0.17 -0.55 8.40 8.08 3hlpA1 ALA 27 HA -0.08 0.02 0.39 -0.75 4.34 3.92 3hlpA1 ALA 27 HB3 -0.08 -0.01 0.11 -0.04 1.41 1.39 3hlpA1 GLU 28 H -0.11 0.38 -0.28 -0.55 8.60 8.05 3hlpA1 GLU 28 HA -0.18 0.02 0.55 -0.75 4.29 3.92 3hlpA1 GLU 28 HB2 -0.08 0.10 0.15 -0.04 2.09 2.21 3hlpA1 GLU 28 HB3 -0.38 -0.06 0.06 -0.04 1.99 1.57 3hlpA1 GLU 28 HG2 -0.11 -0.04 0.05 -0.04 2.34 2.20 3hlpA1 GLU 28 HG3 -0.10 0.13 0.08 -0.04 2.34 2.40 3hlpA1 HIS 29 H -0.04 0.36 -0.30 -0.55 8.41 7.88 3hlpA1 HIS 29 HA -0.03 0.15 0.90 -0.75 4.63 4.89 3hlpA1 HIS 29 HB2 -0.06 0.08 0.18 -0.04 3.26 3.43 3hlpA1 HIS 29 HB3 -0.02 -0.10 0.20 -0.04 3.20 3.24 3hlpA1 HIS 29 HD2 -0.07 0.01 -0.01 -0.04 6.97 6.85 3hlpA1 HIS 29 HE1 0.00 0.03 -0.04 -0.04 7.75 7.71 3hlpA1 PRO 30 HA -0.06 0.23 0.39 -0.51 4.44 4.50 3hlpA1 PRO 30 HB2 -0.04 -0.05 0.04 -0.04 2.28 2.19 3hlpA1 PRO 30 HB3 -0.05 0.04 0.14 -0.04 2.02 2.10 3hlpA1 PRO 30 HG2 -0.04 -0.05 0.04 -0.04 2.03 1.94 3hlpA1 PRO 30 HG3 -0.05 0.03 0.06 -0.04 2.03 2.03 3hlpA1 PRO 30 HD2 -0.07 0.11 -0.04 -0.04 3.68 3.64 3hlpA1 PRO 30 HD3 -0.09 0.31 -0.43 -0.04 3.65 3.41 3hlpA1 GLN 31 H -0.00 0.09 -0.29 -0.55 8.47 7.72 3hlpA1 GLN 31 HA -0.03 0.13 0.66 -0.75 4.36 4.37 3hlpA1 GLN 31 HB2 0.01 -0.01 0.04 -0.04 2.15 2.15 3hlpA1 GLN 31 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 3hlpA1 GLN 31 HG2 -0.01 0.00 0.03 -0.04 2.40 2.38 3hlpA1 GLN 31 HG3 -0.01 0.00 -0.05 -0.04 2.39 2.28 3hlpA1 LEU 32 H -0.02 0.36 -0.12 -0.55 8.37 8.05 3hlpA1 LEU 32 HA -0.10 0.38 1.01 -0.75 4.35 4.89 3hlpA1 LEU 32 HB2 -0.01 -0.05 -0.05 -0.04 1.64 1.50 3hlpA1 LEU 32 HB3 0.03 0.05 0.12 -0.04 1.64 1.80 3hlpA1 LEU 32 HG 0.09 -0.08 -0.11 -0.04 1.64 1.50 3hlpA1 LEU 32 HD13 -0.36 0.03 -0.05 -0.04 0.93 0.50 3hlpA1 LEU 32 HD23 0.06 0.00 -0.06 -0.04 0.89 0.85 3hlpA1 VAL 33 H -0.09 0.46 0.26 -0.55 8.24 8.32 3hlpA1 VAL 33 HA -0.43 0.37 1.10 -0.75 4.13 4.42 3hlpA1 VAL 33 HB -0.20 -0.01 -0.02 -0.04 2.12 1.84 3hlpA1 VAL 33 HG13 -0.79 -0.03 -0.11 -0.04 0.97 0.00 3hlpA1 VAL 33 HG23 -0.09 0.00 -0.11 -0.04 0.95 0.71 3hlpA1 SER 34 H -0.30 0.54 0.40 -0.55 8.46 8.55 3hlpA1 SER 34 HA -0.14 0.15 0.68 -0.75 4.49 4.42 3hlpA1 SER 34 HB2 -0.06 -0.05 0.08 -0.04 3.95 3.88 3hlpA1 SER 34 HB3 -0.08 0.15 -0.01 -0.04 3.93 3.94 3hlpA1 LYS 35 H -0.11 0.22 0.15 -0.55 8.42 8.13 3hlpA1 LYS 35 HA -0.13 0.22 1.02 -0.75 4.32 4.67 3hlpA1 LYS 35 HB2 -0.24 0.02 -0.08 -0.04 1.87 1.52 3hlpA1 LYS 35 HB3 -0.22 -0.00 0.09 -0.04 1.79 1.62 3hlpA1 LYS 35 HG2 -0.38 0.02 -0.27 -0.04 1.46 0.79 3hlpA1 LYS 35 HG3 -0.33 -0.02 -0.09 -0.04 1.46 0.98 3hlpA1 LYS 35 HD2 -1.30 -0.05 -0.10 -0.04 1.69 0.20 3hlpA1 LYS 35 HD3 -0.48 -0.00 -0.13 -0.04 1.68 1.02 3hlpA1 LYS 35 HE2 -0.36 0.03 -0.06 -0.04 2.99 2.55 3hlpA1 LYS 35 HE3 -0.90 -0.02 -0.14 -0.04 2.99 1.88 3hlpA1 LEU 36 H 0.01 0.78 0.40 -0.55 8.37 9.01 3hlpA1 LEU 36 HA 0.08 0.17 0.90 -0.75 4.35 4.75 3hlpA1 LEU 36 HB2 0.08 -0.08 0.06 -0.04 1.64 1.66 3hlpA1 LEU 36 HB3 0.15 0.05 -0.04 -0.04 1.64 1.75 3hlpA1 LEU 36 HG 0.12 0.01 -0.17 -0.04 1.64 1.56 3hlpA1 LEU 36 HD13 0.51 0.00 -0.10 -0.04 0.93 1.29 3hlpA1 LEU 36 HD23 0.13 0.04 -0.19 -0.04 0.89 0.83 3hlpA1 GLN 37 H 0.13 0.23 0.15 -0.55 8.47 8.43 3hlpA1 GLN 37 HA 0.14 0.25 1.05 -0.75 4.36 5.05 3hlpA1 GLN 37 HB2 0.23 -0.01 0.06 -0.04 2.15 2.40 3hlpA1 GLN 37 HB3 0.10 0.01 0.19 -0.04 2.02 2.28 3hlpA1 GLN 37 HG2 -0.00 -0.06 -0.11 -0.04 2.40 2.18 3hlpA1 GLN 37 HG3 -0.15 0.04 0.16 -0.04 2.39 2.40 3hlpA1 GLN 37 HE21 -0.03 -0.00 -0.04 -0.04 6.97 6.86 3hlpA1 GLN 37 HE22 -0.05 0.14 -0.11 -0.04 7.69 7.63 3hlpA1 ILE 38 H 0.01 0.52 0.22 -0.55 8.25 8.45 3hlpA1 ILE 38 HA 0.08 0.23 0.86 -0.75 4.18 4.60 3hlpA1 ILE 38 HB 0.03 0.06 0.06 -0.04 1.89 2.00 3hlpA1 ILE 38 HG12 0.02 0.04 -0.24 -0.04 1.49 1.27 3hlpA1 ILE 38 HG13 0.03 -0.04 -0.32 -0.04 1.21 0.84 3hlpA1 ILE 38 HG23 -0.31 0.01 -0.18 -0.04 0.93 0.40 3hlpA1 ILE 38 HD13 0.11 -0.01 -0.27 -0.04 0.88 0.68 3hlpA1 GLY 39 H -0.02 0.28 0.11 -0.55 8.43 8.26 3hlpA1 GLY 39 HA2 0.01 0.10 0.26 -0.51 4.01 3.87 3hlpA1 GLY 39 HA3 0.00 0.07 0.46 -0.51 4.01 4.03 3hlpA1 ARG 40 H -0.01 0.25 0.15 -0.55 8.46 8.30 3hlpA1 ARG 40 HA -0.04 0.24 0.74 -0.75 4.34 4.53 3hlpA1 ARG 40 HB2 -0.02 -0.01 0.03 -0.04 1.90 1.86 3hlpA1 ARG 40 HB3 -0.02 -0.01 -0.13 -0.04 1.80 1.59 3hlpA1 ARG 40 HG2 -0.03 0.06 -0.16 -0.04 1.67 1.50 3hlpA1 ARG 40 HG3 -0.02 -0.09 -0.39 -0.04 1.67 1.13 3hlpA1 ARG 40 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.12 3hlpA1 ARG 40 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 3hlpA1 SER 41 H 0.01 0.78 0.09 -0.55 8.46 8.80 3hlpA1 SER 41 HA 0.05 0.06 0.39 -0.75 4.49 4.23 3hlpA1 SER 41 HB2 0.09 -0.20 0.19 -0.04 3.95 3.99 3hlpA1 SER 41 HB3 0.07 0.21 0.07 -0.04 3.93 4.23 3hlpA1 TYR 42 H 0.17 0.01 0.20 -0.55 8.29 8.12 3hlpA1 TYR 42 HA -0.00 0.19 0.47 -0.75 4.56 4.47 3hlpA1 TYR 42 HB2 0.00 -0.10 0.19 -0.04 3.06 3.12 3hlpA1 TYR 42 HB3 0.01 -0.11 0.08 -0.04 2.98 2.92 3hlpA1 TYR 42 HD2 -0.01 -0.00 -0.09 -0.04 7.15 7.01 3hlpA1 TYR 42 HE2 -0.00 0.10 0.04 -0.04 6.85 6.95 3hlpA1 GLU 43 H 0.12 -0.09 -0.19 -0.55 8.60 7.90 3hlpA1 GLU 43 HA -0.07 0.26 0.52 -0.75 4.29 4.25 3hlpA1 GLU 43 HB2 0.07 -0.13 0.03 -0.04 2.09 2.02 3hlpA1 GLU 43 HB3 0.04 0.12 0.13 -0.04 1.99 2.23 3hlpA1 GLU 43 HG2 0.16 0.14 -0.06 -0.04 2.34 2.54 3hlpA1 GLU 43 HG3 0.25 -0.21 -0.06 -0.04 2.34 2.28 3hlpA1 GLY 44 H -0.03 0.36 -0.78 -0.55 8.43 7.43 3hlpA1 GLY 44 HA2 -0.03 0.10 0.15 -0.51 4.01 3.72 3hlpA1 GLY 44 HA3 -0.03 0.13 0.28 -0.51 4.01 3.89 3hlpA1 ARG 45 H 0.03 -0.15 -0.28 -0.55 8.46 7.50 3hlpA1 ARG 45 HA 0.04 0.24 0.61 -0.75 4.34 4.47 3hlpA1 ARG 45 HB2 0.07 -0.23 -0.01 -0.04 1.90 1.68 3hlpA1 ARG 45 HB3 0.10 0.16 -0.01 -0.04 1.80 2.01 3hlpA1 ARG 45 HG2 0.04 0.12 -0.06 -0.04 1.67 1.74 3hlpA1 ARG 45 HG3 0.04 -0.05 -0.16 -0.04 1.67 1.47 3hlpA1 ARG 45 HD2 0.07 -0.19 -0.23 -0.04 3.22 2.82 3hlpA1 ARG 45 HD3 0.02 0.05 -0.08 -0.04 3.22 3.17 3hlpA1 PRO 46 HA -0.16 0.17 0.59 -0.51 4.44 4.53 3hlpA1 PRO 46 HB2 -1.23 -0.01 -0.08 -0.04 2.28 0.91 3hlpA1 PRO 46 HB3 -0.34 0.08 0.09 -0.04 2.02 1.81 3hlpA1 PRO 46 HG2 0.05 0.02 0.07 -0.04 2.03 2.13 3hlpA1 PRO 46 HG3 -0.00 0.10 0.10 -0.04 2.03 2.18 3hlpA1 PRO 46 HD2 0.16 0.02 0.19 -0.04 3.68 4.02 3hlpA1 PRO 46 HD3 0.05 0.20 0.27 -0.04 3.65 4.13 3hlpA1 ILE 47 H -0.19 0.68 0.31 -0.55 8.25 8.50 3hlpA1 ILE 47 HA -0.06 0.12 0.83 -0.75 4.18 4.31 3hlpA1 ILE 47 HB -0.03 -0.08 -0.01 -0.04 1.89 1.73 3hlpA1 ILE 47 HG12 0.04 -0.00 -0.15 -0.04 1.49 1.34 3hlpA1 ILE 47 HG13 -0.02 0.02 -0.39 -0.04 1.21 0.78 3hlpA1 ILE 47 HG23 0.06 0.03 -0.16 -0.04 0.93 0.82 3hlpA1 ILE 47 HD13 0.02 -0.03 -0.36 -0.04 0.88 0.47 3hlpA1 TYR 48 H -0.02 0.17 0.13 -0.55 8.29 8.03 3hlpA1 TYR 48 HA -0.07 0.38 1.08 -0.75 4.56 5.19 3hlpA1 TYR 48 HB2 -0.27 -0.10 0.04 -0.04 3.06 2.69 3hlpA1 TYR 48 HB3 -0.16 0.07 -0.10 -0.04 2.98 2.75 3hlpA1 TYR 48 HD2 -0.77 0.07 -0.17 -0.04 7.15 6.24 3hlpA1 TYR 48 HE2 -0.27 -0.00 -0.09 -0.04 6.85 6.45 3hlpA1 VAL 49 H 0.10 0.74 0.39 -0.55 8.24 8.91 3hlpA1 VAL 49 HA 0.03 0.16 0.87 -0.75 4.13 4.44 3hlpA1 VAL 49 HB 0.02 -0.00 0.02 -0.04 2.12 2.12 3hlpA1 VAL 49 HG13 0.17 0.01 -0.31 -0.04 0.97 0.80 3hlpA1 VAL 49 HG23 0.10 -0.03 -0.25 -0.04 0.95 0.73 3hlpA1 LEU 50 H 0.03 0.60 0.34 -0.55 8.37 8.79 3hlpA1 LEU 50 HA -0.15 0.29 1.09 -0.75 4.35 4.83 3hlpA1 LEU 50 HB2 0.12 -0.05 0.21 -0.04 1.64 1.87 3hlpA1 LEU 50 HB3 -0.49 0.10 -0.01 -0.04 1.64 1.20 3hlpA1 LEU 50 HG -0.02 -0.11 -0.01 -0.04 1.64 1.46 3hlpA1 LEU 50 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 3hlpA1 LEU 50 HD23 -0.21 0.01 -0.06 -0.04 0.89 0.59 3hlpA1 LYS 51 H -0.22 0.66 0.34 -0.55 8.42 8.64 3hlpA1 LYS 51 HA -0.42 0.23 0.99 -0.75 4.32 4.36 3hlpA1 LYS 51 HB2 -0.03 -0.07 -0.03 -0.04 1.87 1.70 3hlpA1 LYS 51 HB3 -0.12 -0.04 0.12 -0.04 1.79 1.71 3hlpA1 LYS 51 HG2 -0.27 0.07 -0.41 -0.04 1.46 0.81 3hlpA1 LYS 51 HG3 -0.93 0.01 -0.10 -0.04 1.46 0.40 3hlpA1 LYS 51 HD2 0.30 -0.05 -0.10 -0.04 1.69 1.79 3hlpA1 LYS 51 HD3 0.03 -0.01 -0.11 -0.04 1.68 1.54 3hlpA1 LYS 51 HE2 -0.01 0.05 -0.15 -0.04 2.99 2.84 3hlpA1 LYS 51 HE3 0.16 0.00 -0.11 -0.04 2.99 3.00 3hlpA1 PHE 52 H -0.03 0.76 0.41 -0.55 8.34 8.92 3hlpA1 PHE 52 HA -0.11 0.40 1.03 -0.75 4.62 5.19 3hlpA1 PHE 52 HB2 -0.12 -0.12 0.25 -0.04 3.15 3.13 3hlpA1 PHE 52 HB3 -0.10 0.05 0.06 -0.04 3.06 3.03 3hlpA1 PHE 52 HD2 0.05 0.11 -0.09 -0.04 7.28 7.31 3hlpA1 PHE 52 HE2 0.05 -0.01 -0.05 -0.04 7.38 7.33 3hlpA1 PHE 52 HZ -0.02 -0.10 -0.01 -0.04 7.32 7.15 3hlpA1 SER 53 H -0.10 0.82 0.35 -0.55 8.46 8.99 3hlpA1 SER 53 HA -0.11 0.15 0.79 -0.75 4.49 4.57 3hlpA1 SER 53 HB2 -0.11 -0.03 -0.27 -0.04 3.95 3.50 3hlpA1 SER 53 HB3 -0.09 0.02 -0.12 -0.04 3.93 3.71 3hlpA1 THR 54 H -0.12 0.29 0.17 -0.55 8.28 8.07 3hlpA1 THR 54 HA -0.14 0.27 0.96 -0.75 4.39 4.72 3hlpA1 THR 54 HB -0.08 -0.08 0.17 -0.04 4.32 4.29 3hlpA1 THR 54 HG23 -0.54 -0.02 -0.13 -0.04 1.22 0.49 3hlpA1 GLY 55 H -0.05 0.11 -0.02 -0.55 8.43 7.92 3hlpA1 GLY 55 HA2 -0.02 0.03 0.17 -0.51 4.01 3.69 3hlpA1 GLY 55 HA3 -0.02 0.13 0.89 -0.51 4.01 4.50 3hlpA1 GLY 56 H -0.01 0.07 0.11 -0.55 8.43 8.06 3hlpA1 GLY 56 HA2 -0.00 0.01 0.32 -0.51 4.01 3.83 3hlpA1 GLY 56 HA3 0.00 0.14 0.39 -0.51 4.01 4.03 3hlpA1 SER 57 H -0.00 0.23 0.04 -0.55 8.46 8.19 3hlpA1 SER 57 HA 0.00 0.14 0.85 -0.75 4.49 4.72 3hlpA1 SER 57 HB2 -0.02 0.04 -0.01 -0.04 3.95 3.92 3hlpA1 SER 57 HB3 -0.01 -0.00 -0.05 -0.04 3.93 3.83 3hlpA1 ASN 58 H 0.00 0.13 0.03 -0.55 8.53 8.15 3hlpA1 ASN 58 HA -0.02 0.01 0.28 -0.75 4.76 4.27 3hlpA1 ASN 58 HB2 -0.16 -0.02 -0.10 -0.04 2.88 2.55 3hlpA1 ASN 58 HB3 -0.36 0.07 0.18 -0.04 2.79 2.64 3hlpA1 ASN 58 HD21 -0.37 -0.09 0.04 -0.04 7.03 6.57 3hlpA1 ASN 58 HD22 -0.40 0.24 0.11 -0.04 7.74 7.65 3hlpA1 ARG 59 H 0.05 -0.01 -0.30 -0.55 8.46 7.65 3hlpA1 ARG 59 HA 0.03 0.09 0.50 -0.75 4.34 4.20 3hlpA1 ARG 59 HB2 0.05 -0.12 -0.06 -0.04 1.90 1.73 3hlpA1 ARG 59 HB3 0.03 0.25 0.01 -0.04 1.80 2.04 3hlpA1 ARG 59 HG2 0.01 0.03 -0.00 -0.04 1.67 1.66 3hlpA1 ARG 59 HG3 0.01 -0.21 -0.08 -0.04 1.67 1.35 3hlpA1 ARG 59 HD2 -0.01 0.06 -0.24 -0.04 3.22 3.00 3hlpA1 ARG 59 HD3 -0.01 0.10 -0.50 -0.04 3.22 2.77 3hlpA1 PRO 60 HA 0.08 0.28 0.59 -0.51 4.44 4.87 3hlpA1 PRO 60 HB2 0.05 -0.02 0.06 -0.04 2.28 2.34 3hlpA1 PRO 60 HB3 0.07 -0.00 0.13 -0.04 2.02 2.18 3hlpA1 PRO 60 HG2 0.03 0.04 0.14 -0.04 2.03 2.21 3hlpA1 PRO 60 HG3 0.04 0.01 0.16 -0.04 2.03 2.20 3hlpA1 PRO 60 HD2 0.03 0.30 0.33 -0.04 3.68 4.30 3hlpA1 PRO 60 HD3 0.03 0.09 0.27 -0.04 3.65 4.00 3hlpA1 ALA 61 H 0.01 0.33 0.43 -0.55 8.40 8.63 3hlpA1 ALA 61 HA 0.10 0.35 1.12 -0.75 4.34 5.15 3hlpA1 ALA 61 HB3 -0.44 -0.00 -0.13 -0.04 1.41 0.80 3hlpA1 ILE 62 H 0.27 0.70 0.40 -0.55 8.25 9.08 3hlpA1 ILE 62 HA 0.44 0.09 1.00 -0.75 4.18 4.96 3hlpA1 ILE 62 HB 0.21 0.01 0.17 -0.04 1.89 2.24 3hlpA1 ILE 62 HG12 0.18 -0.03 -0.06 -0.04 1.49 1.54 3hlpA1 ILE 62 HG13 0.20 -0.00 -0.29 -0.04 1.21 1.07 3hlpA1 ILE 62 HG23 0.25 -0.03 -0.22 -0.04 0.93 0.90 3hlpA1 ILE 62 HD13 0.08 0.04 -0.12 -0.04 0.88 0.84 3hlpA1 TRP 63 H 0.66 0.68 0.29 -0.55 7.97 9.05 3hlpA1 TRP 63 HA 0.36 0.20 0.94 -0.75 4.62 5.37 3hlpA1 TRP 63 HB2 -0.54 0.03 0.08 -0.04 3.23 2.76 3hlpA1 TRP 63 HB3 -0.16 -0.01 0.27 -0.04 3.23 3.29 3hlpA1 TRP 63 HD1 -1.64 -0.13 -0.25 -0.04 7.22 5.16 3hlpA1 TRP 63 HE1 -0.34 -0.11 -0.12 -0.04 10.20 9.59 3hlpA1 TRP 63 HE3 -0.02 0.05 -0.03 -0.04 7.59 7.56 3hlpA1 TRP 63 HZ2 0.06 -0.07 -0.05 -0.04 7.44 7.34 3hlpA1 TRP 63 HZ3 -0.08 0.03 -0.12 -0.04 7.13 6.91 3hlpA1 TRP 63 HH2 -0.01 -0.01 -0.11 -0.04 7.19 7.01 3hlpA1 ILE 64 H -0.88 0.67 0.34 -0.55 8.25 7.84 3hlpA1 ILE 64 HA -0.20 0.34 1.01 -0.75 4.18 4.57 3hlpA1 ILE 64 HB -0.05 -0.07 0.15 -0.04 1.89 1.88 3hlpA1 ILE 64 HG12 0.17 0.04 -0.15 -0.04 1.49 1.51 3hlpA1 ILE 64 HG13 0.11 -0.02 -0.59 -0.04 1.21 0.67 3hlpA1 ILE 64 HG23 0.11 -0.02 -0.16 -0.04 0.93 0.83 3hlpA1 ILE 64 HD13 0.33 -0.00 -0.14 -0.04 0.88 1.02 3hlpA1 ASP 65 H -0.13 0.52 0.35 -0.55 8.40 8.59 3hlpA1 ASP 65 HA -0.20 0.20 1.15 -0.75 4.63 5.02 3hlpA1 ASP 65 HB2 0.28 -0.01 0.07 -0.04 2.71 3.02 3hlpA1 ASP 65 HB3 0.73 0.03 0.06 -0.04 2.70 3.48 3hlpA1 LEU 66 H -0.03 0.73 0.33 -0.55 8.37 8.85 3hlpA1 LEU 66 HA -0.04 0.19 0.92 -0.75 4.35 4.67 3hlpA1 LEU 66 HB2 -0.08 0.14 0.09 -0.04 1.64 1.75 3hlpA1 LEU 66 HB3 -0.07 -0.08 -0.05 -0.04 1.64 1.40 3hlpA1 LEU 66 HG -0.06 0.05 -0.44 -0.04 1.64 1.15 3hlpA1 LEU 66 HD13 -0.08 0.01 -0.25 -0.04 0.93 0.57 3hlpA1 LEU 66 HD23 -0.24 -0.00 -0.04 -0.04 0.89 0.56 3hlpA1 GLY 67 H -0.04 0.27 0.20 -0.55 8.43 8.31 3hlpA1 GLY 67 HA2 0.04 0.15 0.30 -0.51 4.01 3.98 3hlpA1 GLY 67 HA3 -0.05 0.09 0.31 -0.51 4.01 3.85 3hlpA1 ILE 68 H -0.08 0.15 -0.30 -0.55 8.25 7.47 3hlpA1 ILE 68 HA 0.09 0.03 0.27 -0.75 4.18 3.81 3hlpA1 ILE 68 HB 0.12 0.04 -0.06 -0.04 1.89 1.95 3hlpA1 ILE 68 HG12 0.12 -0.13 -0.19 -0.04 1.49 1.25 3hlpA1 ILE 68 HG13 0.16 0.03 -0.08 -0.04 1.21 1.28 3hlpA1 ILE 68 HG23 -0.24 0.01 -0.13 -0.04 0.93 0.52 3hlpA1 ILE 68 HD13 0.47 0.02 -0.15 -0.04 0.88 1.18 3hlpA1 HIS 69 H -0.04 0.07 -0.17 -0.55 8.41 7.72 3hlpA1 HIS 69 HA 0.09 0.34 0.92 -0.75 4.63 5.22 3hlpA1 HIS 69 HB2 0.14 -0.06 0.20 -0.04 3.26 3.50 3hlpA1 HIS 69 HB3 0.04 0.03 0.08 -0.04 3.20 3.31 3hlpA1 HIS 69 HD2 0.09 0.08 0.01 -0.04 6.97 7.11 3hlpA1 HIS 69 HE1 0.20 0.07 -0.06 -0.04 7.75 7.92 3hlpA1 SER 70 H 0.21 0.47 0.17 -0.55 8.46 8.77 3hlpA1 SER 70 HA 0.30 0.07 -0.02 -0.75 4.49 4.08 3hlpA1 SER 70 HB2 0.49 0.05 -0.51 -0.04 3.95 3.94 3hlpA1 SER 70 HB3 0.36 -0.08 -0.10 -0.04 3.93 4.08 3hlpA1 ARG 71 H 0.09 0.09 -0.05 -0.55 8.46 8.03 3hlpA1 ARG 71 HA 0.07 0.15 0.48 -0.75 4.34 4.29 3hlpA1 ARG 71 HB2 -0.24 0.01 0.20 -0.04 1.90 1.84 3hlpA1 ARG 71 HB3 -0.09 0.19 -0.16 -0.04 1.80 1.69 3hlpA1 ARG 71 HG2 -0.32 -0.09 -0.14 -0.04 1.67 1.08 3hlpA1 ARG 71 HG3 -0.50 -0.06 -0.26 -0.04 1.67 0.80 3hlpA1 ARG 71 HD2 -0.55 -0.07 -0.01 -0.04 3.22 2.55 3hlpA1 ARG 71 HD3 -0.37 0.32 -0.07 -0.04 3.22 3.06 3hlpA1 GLU 72 H 0.24 0.44 -0.49 -0.55 8.60 8.25 3hlpA1 GLU 72 HA 0.37 0.13 0.63 -0.75 4.29 4.68 3hlpA1 GLU 72 HB2 0.24 0.16 0.26 -0.04 2.09 2.72 3hlpA1 GLU 72 HB3 0.29 -0.15 0.22 -0.04 1.99 2.31 3hlpA1 GLU 72 HG2 0.64 0.07 0.02 -0.04 2.34 3.03 3hlpA1 GLU 72 HG3 0.24 -0.04 -0.08 -0.04 2.34 2.43 3hlpA1 TRP 73 H 0.34 0.71 -0.06 -0.55 7.97 8.41 3hlpA1 TRP 73 HA 0.14 0.01 0.27 -0.75 4.62 4.30 3hlpA1 TRP 73 HB2 -0.28 0.14 0.18 -0.04 3.23 3.23 3hlpA1 TRP 73 HB3 -0.53 -0.06 0.02 -0.04 3.23 2.62 3hlpA1 TRP 73 HD1 0.21 0.11 0.00 -0.04 7.22 7.50 3hlpA1 TRP 73 HE1 -0.07 -0.00 0.01 -0.04 10.20 10.09 3hlpA1 TRP 73 HE3 -1.15 -0.03 0.01 -0.04 7.59 6.38 3hlpA1 TRP 73 HZ2 -0.98 0.03 -0.26 -0.04 7.44 6.20 3hlpA1 TRP 73 HZ3 -0.13 -0.03 -0.02 -0.04 7.13 6.91 3hlpA1 TRP 73 HH2 -0.34 0.01 -0.03 -0.04 7.19 6.79 3hlpA1 ILE 74 H 0.31 0.17 -0.28 -0.55 8.25 7.90 3hlpA1 ILE 74 HA 0.39 0.09 0.39 -0.75 4.18 4.29 3hlpA1 ILE 74 HB 0.25 0.04 0.03 -0.04 1.89 2.17 3hlpA1 ILE 74 HG12 0.12 0.00 -0.04 -0.04 1.49 1.53 3hlpA1 ILE 74 HG13 0.10 -0.02 -0.06 -0.04 1.21 1.18 3hlpA1 ILE 74 HG23 0.20 0.03 -0.11 -0.04 0.93 1.00 3hlpA1 ILE 74 HD13 0.11 0.02 -0.04 -0.04 0.88 0.92 3hlpA1 THR 75 H 0.19 0.60 -0.24 -0.55 8.28 8.28 3hlpA1 THR 75 HA 0.00 0.10 0.42 -0.75 4.39 4.15 3hlpA1 THR 75 HB -0.01 -0.02 0.06 -0.04 4.32 4.31 3hlpA1 THR 75 HG23 0.13 0.02 -0.18 -0.04 1.22 1.15 3hlpA1 GLN 76 H 0.04 0.22 0.00 -0.55 8.47 8.18 3hlpA1 GLN 76 HA -0.12 0.15 0.45 -0.75 4.36 4.10 3hlpA1 GLN 76 HB2 -0.17 0.06 0.10 -0.04 2.15 2.10 3hlpA1 GLN 76 HB3 -0.30 -0.04 -0.02 -0.04 2.02 1.62 3hlpA1 GLN 76 HG2 -0.97 -0.07 0.01 -0.04 2.40 1.34 3hlpA1 GLN 76 HG3 -0.26 0.19 0.06 -0.04 2.39 2.34 3hlpA1 GLN 76 HE21 0.24 0.28 0.02 -0.04 6.97 7.47 3hlpA1 GLN 76 HE22 -0.28 -0.09 0.04 -0.04 7.69 7.32 3hlpA1 ALA 77 H 0.14 0.50 -0.21 -0.55 8.40 8.28 3hlpA1 ALA 77 HA 0.09 0.03 0.43 -0.75 4.34 4.14 3hlpA1 ALA 77 HB3 0.18 0.03 0.06 -0.04 1.41 1.63 3hlpA1 THR 78 H -0.02 0.48 -0.21 -0.55 8.28 7.98 3hlpA1 THR 78 HA -0.12 0.02 0.53 -0.75 4.39 4.07 3hlpA1 THR 78 HB -0.23 0.06 0.20 -0.04 4.32 4.31 3hlpA1 THR 78 HG23 -0.73 -0.03 -0.08 -0.04 1.22 0.35 3hlpA1 GLY 79 H -0.18 0.60 -0.14 -0.55 8.43 8.16 3hlpA1 GLY 79 HA2 -0.30 -0.01 0.36 -0.51 4.01 3.56 3hlpA1 GLY 79 HA3 -0.15 0.03 0.29 -0.51 4.01 3.66 3hlpA1 VAL 80 H -0.10 0.54 -0.16 -0.55 8.24 7.97 3hlpA1 VAL 80 HA -0.30 -0.00 0.37 -0.75 4.13 3.45 3hlpA1 VAL 80 HB -0.08 0.16 0.14 -0.04 2.12 2.30 3hlpA1 VAL 80 HG13 -1.30 -0.01 -0.13 -0.04 0.97 -0.51 3hlpA1 VAL 80 HG23 -0.23 0.04 0.00 -0.04 0.95 0.73 3hlpA1 TRP 81 H 0.17 0.46 -0.17 -0.55 7.97 7.88 3hlpA1 TRP 81 HA -0.18 0.01 0.40 -0.75 4.62 4.09 3hlpA1 TRP 81 HB2 0.00 0.08 0.13 -0.04 3.23 3.40 3hlpA1 TRP 81 HB3 -0.07 0.08 0.16 -0.04 3.23 3.35 3hlpA1 TRP 81 HD1 -0.07 -0.01 -0.01 -0.04 7.22 7.09 3hlpA1 TRP 81 HE1 -0.09 -0.00 -0.03 -0.04 10.20 10.03 3hlpA1 TRP 81 HE3 0.13 0.07 -0.36 -0.04 7.59 7.39 3hlpA1 TRP 81 HZ2 -0.04 0.01 -0.05 -0.04 7.44 7.33 3hlpA1 TRP 81 HZ3 -0.25 -0.00 -0.11 -0.04 7.13 6.73 3hlpA1 TRP 81 HH2 0.01 0.03 -0.05 -0.04 7.19 7.13 3hlpA1 PHE 82 H 0.17 0.70 -0.09 -0.55 8.34 8.57 3hlpA1 PHE 82 HA -0.66 -0.02 0.36 -0.75 4.62 3.55 3hlpA1 PHE 82 HB2 -0.32 0.13 0.17 -0.04 3.15 3.09 3hlpA1 PHE 82 HB3 -1.00 -0.03 -0.11 -0.04 3.06 1.88 3hlpA1 PHE 82 HD2 0.15 -0.03 -0.06 -0.04 7.28 7.29 3hlpA1 PHE 82 HE2 0.12 0.05 -0.05 -0.04 7.38 7.45 3hlpA1 PHE 82 HZ 0.03 -0.04 -0.25 -0.04 7.32 7.02 3hlpA1 ALA 83 H -0.22 0.57 -0.21 -0.55 8.40 7.99 3hlpA1 ALA 83 HA -0.52 -0.00 0.31 -0.75 4.34 3.37 3hlpA1 ALA 83 HB3 0.24 0.02 0.07 -0.04 1.41 1.70 3hlpA1 LYS 84 H -0.14 0.49 -0.12 -0.55 8.42 8.10 3hlpA1 LYS 84 HA -0.13 0.02 0.44 -0.75 4.32 3.89 3hlpA1 LYS 84 HB2 0.08 -0.01 0.09 -0.04 1.87 1.98 3hlpA1 LYS 84 HB3 -0.65 0.09 0.14 -0.04 1.79 1.33 3hlpA1 LYS 84 HG2 -0.54 0.03 -0.04 -0.04 1.46 0.87 3hlpA1 LYS 84 HG3 -0.46 -0.02 -0.22 -0.04 1.46 0.71 3hlpA1 LYS 84 HD2 -0.10 -0.02 0.02 -0.04 1.69 1.54 3hlpA1 LYS 84 HD3 0.11 -0.04 -0.04 -0.04 1.68 1.67 3hlpA1 LYS 84 HE2 0.07 0.16 -0.20 -0.04 2.99 2.97 3hlpA1 LYS 84 HE3 -0.09 -0.01 -0.10 -0.04 2.99 2.75 3hlpA1 LYS 85 H -0.89 0.74 -0.07 -0.55 8.42 7.65 3hlpA1 LYS 85 HA -0.74 -0.02 0.37 -0.75 4.32 3.17 3hlpA1 LYS 85 HB2 -1.94 0.02 0.06 -0.04 1.87 -0.03 3hlpA1 LYS 85 HB3 -1.25 0.09 0.14 -0.04 1.79 0.73 3hlpA1 LYS 85 HG2 -1.22 -0.03 -0.06 -0.04 1.46 0.11 3hlpA1 LYS 85 HG3 -0.98 -0.03 -0.19 -0.04 1.46 0.23 3hlpA1 LYS 85 HD2 -0.48 -0.04 0.04 -0.04 1.69 1.16 3hlpA1 LYS 85 HD3 -0.94 0.01 -0.01 -0.04 1.68 0.70 3hlpA1 LYS 85 HE2 0.26 0.00 -0.04 -0.04 2.99 3.17 3hlpA1 LYS 85 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 3hlpA1 PHE 86 H -0.83 0.70 -0.17 -0.55 8.34 7.49 3hlpA1 PHE 86 HA -0.90 -0.06 0.36 -0.75 4.62 3.27 3hlpA1 PHE 86 HB2 -0.71 0.18 0.09 -0.04 3.15 2.67 3hlpA1 PHE 86 HB3 -0.34 -0.03 -0.02 -0.04 3.06 2.62 3hlpA1 PHE 86 HD2 -2.19 -0.04 -0.08 -0.04 7.28 4.93 3hlpA1 PHE 86 HE2 -1.20 -0.06 -0.11 -0.04 7.38 5.97 3hlpA1 PHE 86 HZ -0.24 -0.06 -0.12 -0.04 7.32 6.85 3hlpA1 THR 87 H -0.18 0.39 -0.24 -0.55 8.28 7.70 3hlpA1 THR 87 HA -0.06 0.06 0.39 -0.75 4.39 4.02 3hlpA1 THR 87 HB -1.25 -0.02 0.07 -0.04 4.32 3.07 3hlpA1 THR 87 HG23 -0.07 0.04 0.02 -0.04 1.22 1.17 3hlpA1 GLU 88 H -0.23 0.33 -0.23 -0.55 8.60 7.93 3hlpA1 GLU 88 HA -0.06 0.09 0.57 -0.75 4.29 4.13 3hlpA1 GLU 88 HB2 -0.27 0.04 0.13 -0.04 2.09 1.94 3hlpA1 GLU 88 HB3 -0.13 -0.07 -0.05 -0.04 1.99 1.70 3hlpA1 GLU 88 HG2 -0.10 -0.02 -0.03 -0.04 2.34 2.15 3hlpA1 GLU 88 HG3 -0.22 0.14 -0.05 -0.04 2.34 2.16 3hlpA1 ASP 89 H -0.12 0.59 -0.04 -0.55 8.40 8.27 3hlpA1 ASP 89 HA 0.02 0.05 0.40 -0.75 4.63 4.35 3hlpA1 ASP 89 HB2 -0.22 0.21 0.09 -0.04 2.71 2.74 3hlpA1 ASP 89 HB3 0.14 -0.17 0.03 -0.04 2.70 2.66 3hlpA1 TYR 90 H 0.30 0.48 -0.19 -0.55 8.29 8.32 3hlpA1 TYR 90 HA 0.15 -0.08 0.46 -0.75 4.56 4.34 3hlpA1 TYR 90 HB2 0.16 0.03 0.06 -0.04 3.06 3.28 3hlpA1 TYR 90 HB3 0.08 0.09 0.08 -0.04 2.98 3.19 3hlpA1 TYR 90 HD2 -0.09 -0.01 -0.07 -0.04 7.15 6.94 3hlpA1 TYR 90 HE2 -0.06 0.05 -0.07 -0.04 6.85 6.73 3hlpA1 GLY 91 H -0.43 0.08 0.18 -0.55 8.43 7.71 3hlpA1 GLY 91 HA2 -0.37 -0.03 0.28 -0.51 4.01 3.38 3hlpA1 GLY 91 HA3 -0.25 0.19 0.63 -0.51 4.01 4.07 3hlpA1 GLN 92 H -0.03 0.45 -0.24 -0.55 8.47 8.11 3hlpA1 GLN 92 HA -0.03 0.16 0.87 -0.75 4.36 4.61 3hlpA1 GLN 92 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 3hlpA1 GLN 92 HB3 0.00 -0.10 -0.03 -0.04 2.02 1.85 3hlpA1 ASP 93 H 0.07 0.54 0.26 -0.55 8.40 8.73 3hlpA1 ASP 93 HA 0.04 0.21 0.80 -0.75 4.63 4.93 3hlpA1 ASP 93 HB2 0.10 0.07 0.10 -0.04 2.71 2.95 3hlpA1 ASP 93 HB3 0.20 -0.01 0.18 -0.04 2.70 3.03 3hlpA1 PRO 94 HA -0.02 0.10 0.36 -0.51 4.44 4.37 3hlpA1 PRO 94 HB2 -0.01 -0.04 0.09 -0.04 2.28 2.28 3hlpA1 PRO 94 HB3 -0.02 0.07 0.05 -0.04 2.02 2.08 3hlpA1 PRO 94 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 3hlpA1 PRO 94 HG3 -0.01 0.10 0.06 -0.04 2.03 2.14 3hlpA1 PRO 94 HD2 0.01 0.02 0.23 -0.04 3.68 3.91 3hlpA1 PRO 94 HD3 0.01 0.44 0.34 -0.04 3.65 4.39 3hlpA1 SER 95 H 0.02 0.13 -0.11 -0.55 8.46 7.96 3hlpA1 SER 95 HA -0.01 0.13 0.35 -0.75 4.49 4.21 3hlpA1 SER 95 HB2 -0.02 0.03 0.06 -0.04 3.95 3.98 3hlpA1 SER 95 HB3 0.02 -0.06 0.04 -0.04 3.93 3.90 3hlpA1 PHE 96 H 0.21 0.07 -0.20 -0.55 8.34 7.87 3hlpA1 PHE 96 HA 0.04 0.08 0.34 -0.75 4.62 4.33 3hlpA1 PHE 96 HB2 0.23 -0.03 0.02 -0.04 3.15 3.33 3hlpA1 PHE 96 HB3 0.12 0.07 -0.03 -0.04 3.06 3.17 3hlpA1 PHE 96 HD2 0.16 -0.02 -0.23 -0.04 7.28 7.16 3hlpA1 PHE 96 HE2 -0.19 0.12 -0.01 -0.04 7.38 7.26 3hlpA1 PHE 96 HZ -0.86 0.01 -0.04 -0.04 7.32 6.40 3hlpA1 THR 97 H 0.07 0.54 -0.21 -0.55 8.28 8.13 3hlpA1 THR 97 HA 0.00 0.00 0.48 -0.75 4.39 4.12 3hlpA1 THR 97 HB -0.08 0.13 0.09 -0.04 4.32 4.41 3hlpA1 THR 97 HG23 -0.36 0.01 -0.06 -0.04 1.22 0.78 3hlpA1 ALA 98 H -0.04 0.52 -0.17 -0.55 8.40 8.17 3hlpA1 ALA 98 HA -0.03 0.00 0.39 -0.75 4.34 3.94 3hlpA1 ALA 98 HB3 -0.04 0.02 0.09 -0.04 1.41 1.45 3hlpA1 ILE 99 H -0.11 0.35 -0.22 -0.55 8.25 7.71 3hlpA1 ILE 99 HA -0.08 0.14 0.41 -0.75 4.18 3.90 3hlpA1 ILE 99 HB -0.23 0.05 0.14 -0.04 1.89 1.80 3hlpA1 ILE 99 HG12 -0.05 0.04 -0.16 -0.04 1.49 1.29 3hlpA1 ILE 99 HG13 -0.05 0.06 -0.05 -0.04 1.21 1.13 3hlpA1 ILE 99 HG23 -0.09 -0.02 -0.21 -0.04 0.93 0.57 3hlpA1 ILE 99 HD13 0.02 -0.06 -0.20 -0.04 0.88 0.61 3hlpA1 LEU 100 H -0.39 0.53 -0.04 -0.55 8.37 7.93 3hlpA1 LEU 100 HA -0.23 0.28 0.39 -0.75 4.35 4.03 3hlpA1 LEU 100 HB2 -0.74 0.01 0.10 -0.04 1.64 0.97 3hlpA1 LEU 100 HB3 -0.31 0.00 -0.00 -0.04 1.64 1.28 3hlpA1 LEU 100 HG -0.32 -0.05 -0.02 -0.04 1.64 1.22 3hlpA1 LEU 100 HD13 -0.24 0.06 -0.06 -0.04 0.93 0.65 3hlpA1 LEU 100 HD23 -0.32 -0.02 -0.08 -0.04 0.89 0.43 3hlpA1 ASP 101 H -0.03 0.42 -0.39 -0.55 8.40 7.85 3hlpA1 ASP 101 HA 0.01 0.02 0.58 -0.75 4.63 4.49 3hlpA1 ASP 101 HB2 0.01 0.12 0.11 -0.04 2.71 2.91 3hlpA1 ASP 101 HB3 0.01 -0.08 0.05 -0.04 2.70 2.65 3hlpA1 SER 102 H -0.05 0.37 -0.31 -0.55 8.46 7.92 3hlpA1 SER 102 HA -0.01 0.11 0.94 -0.75 4.49 4.77 3hlpA1 SER 102 HB2 -0.03 0.18 0.06 -0.04 3.95 4.13 3hlpA1 SER 102 HB3 -0.01 -0.09 0.07 -0.04 3.93 3.86 3hlpA1 MET 103 H -0.06 0.34 0.21 -0.55 8.47 8.41 3hlpA1 MET 103 HA 0.01 0.25 0.92 -0.75 4.52 4.95 3hlpA1 MET 103 HB2 -0.04 -0.04 -0.10 -0.04 2.15 1.94 3hlpA1 MET 103 HB3 0.03 -0.00 -0.03 -0.04 2.03 1.99 3hlpA1 MET 103 HG2 0.02 0.09 -0.21 -0.04 2.63 2.49 3hlpA1 MET 103 HG3 -0.01 0.01 -0.26 -0.04 2.56 2.25 3hlpA1 MET 103 HE3 0.09 0.02 -0.33 -0.04 2.10 1.83 3hlpA1 ASP 104 H 0.06 0.53 0.22 -0.55 8.40 8.67 3hlpA1 ASP 104 HA -0.06 0.30 1.08 -0.75 4.63 5.20 3hlpA1 ASP 104 HB2 0.21 -0.01 -0.02 -0.04 2.71 2.85 3hlpA1 ASP 104 HB3 -0.21 -0.02 -0.00 -0.04 2.70 2.43 3hlpA1 ILE 105 H -0.07 0.64 0.38 -0.55 8.25 8.66 3hlpA1 ILE 105 HA 0.19 0.17 1.06 -0.75 4.18 4.85 3hlpA1 ILE 105 HB -0.04 -0.02 0.12 -0.04 1.89 1.90 3hlpA1 ILE 105 HG12 0.00 -0.02 -0.10 -0.04 1.49 1.33 3hlpA1 ILE 105 HG13 -0.08 0.04 -0.45 -0.04 1.21 0.68 3hlpA1 ILE 105 HG23 0.09 -0.02 -0.19 -0.04 0.93 0.76 3hlpA1 ILE 105 HD13 -0.37 -0.01 -0.10 -0.04 0.88 0.35 3hlpA1 PHE 106 H 0.50 0.77 0.36 -0.55 8.34 9.42 3hlpA1 PHE 106 HA 0.21 0.34 1.06 -0.75 4.62 5.48 3hlpA1 PHE 106 HB2 0.64 -0.06 0.16 -0.04 3.15 3.86 3hlpA1 PHE 106 HB3 0.31 -0.07 -0.03 -0.04 3.06 3.24 3hlpA1 PHE 106 HD2 0.34 -0.00 -0.19 -0.04 7.28 7.39 3hlpA1 PHE 106 HE2 0.27 0.04 -0.15 -0.04 7.38 7.50 3hlpA1 PHE 106 HZ 0.32 0.03 -0.11 -0.04 7.32 7.52 3hlpA1 LEU 107 H 0.15 0.76 0.31 -0.55 8.37 9.04 3hlpA1 LEU 107 HA -0.13 0.20 0.91 -0.75 4.35 4.58 3hlpA1 LEU 107 HB2 0.35 0.05 -0.09 -0.04 1.64 1.91 3hlpA1 LEU 107 HB3 0.35 -0.00 0.20 -0.04 1.64 2.14 3hlpA1 LEU 107 HG 0.04 -0.10 -0.29 -0.04 1.64 1.25 3hlpA1 LEU 107 HD13 0.15 0.01 -0.08 -0.04 0.93 0.97 3hlpA1 LEU 107 HD23 0.07 0.04 -0.05 -0.04 0.89 0.92 3hlpA1 GLU 108 H -0.39 0.80 0.35 -0.55 8.60 8.81 3hlpA1 GLU 108 HA -0.04 0.21 1.03 -0.75 4.29 4.74 3hlpA1 GLU 108 HB2 -0.19 0.03 0.00 -0.04 2.09 1.89 3hlpA1 GLU 108 HB3 -0.12 -0.10 0.29 -0.04 1.99 2.02 3hlpA1 GLU 108 HG2 0.08 -0.14 -0.35 -0.04 2.34 1.88 3hlpA1 GLU 108 HG3 0.09 0.30 -0.02 -0.04 2.34 2.66 3hlpA1 ILE 109 H 0.02 0.25 0.10 -0.55 8.25 8.07 3hlpA1 ILE 109 HA -0.06 0.05 0.24 -0.75 4.18 3.66 3hlpA1 ILE 109 HB 0.04 -0.01 0.04 -0.04 1.89 1.92 3hlpA1 ILE 109 HG12 -0.02 -0.02 -0.19 -0.04 1.49 1.21 3hlpA1 ILE 109 HG13 0.04 0.03 -0.10 -0.04 1.21 1.14 3hlpA1 ILE 109 HG23 -0.08 -0.01 -0.09 -0.04 0.93 0.71 3hlpA1 ILE 109 HD13 0.09 0.02 -0.13 -0.04 0.88 0.82 3hlpA1 VAL 110 H 0.06 0.15 -0.14 -0.55 8.24 7.76 3hlpA1 VAL 110 HA -0.12 0.19 0.84 -0.75 4.13 4.29 3hlpA1 VAL 110 HB 0.20 0.01 0.14 -0.04 2.12 2.44 3hlpA1 VAL 110 HG13 -0.11 -0.03 -0.15 -0.04 0.97 0.64 3hlpA1 VAL 110 HG23 -0.11 0.01 -0.17 -0.04 0.95 0.64 3hlpA1 THR 111 H 0.03 0.61 -0.05 -0.55 8.28 8.32 3hlpA1 THR 111 HA 0.13 0.08 0.31 -0.75 4.39 4.15 3hlpA1 THR 111 HB 0.11 -0.07 -0.26 -0.04 4.32 4.06 3hlpA1 THR 111 HG23 0.24 -0.02 -0.02 -0.04 1.22 1.37 3hlpA1 ASN 112 H 0.09 0.19 -0.45 -0.55 8.53 7.81 3hlpA1 ASN 112 HA 0.13 0.05 0.81 -0.75 4.76 4.99 3hlpA1 ASN 112 HB2 0.14 0.07 0.02 -0.04 2.88 3.07 3hlpA1 ASN 112 HB3 0.16 0.28 0.13 -0.04 2.79 3.32 3hlpA1 ASN 112 HD21 0.28 0.47 -0.16 -0.04 7.03 7.58 3hlpA1 ASN 112 HD22 0.21 0.24 0.06 -0.04 7.74 8.21 3hlpA1 PRO 113 HA 0.21 0.10 0.45 -0.51 4.44 4.69 3hlpA1 PRO 113 HB2 0.11 0.00 -0.06 -0.04 2.28 2.29 3hlpA1 PRO 113 HB3 0.18 0.13 0.08 -0.04 2.02 2.37 3hlpA1 PRO 113 HG2 0.11 -0.15 0.02 -0.04 2.03 1.97 3hlpA1 PRO 113 HG3 0.14 0.24 -0.02 -0.04 2.03 2.35 3hlpA1 PRO 113 HD2 0.11 0.02 0.11 -0.04 3.68 3.87 3hlpA1 PRO 113 HD3 0.12 0.43 -0.30 -0.04 3.65 3.86 3hlpA1 ASP 114 H 0.14 0.08 -0.11 -0.55 8.40 7.97 3hlpA1 ASP 114 HA 0.11 0.16 0.45 -0.75 4.63 4.60 3hlpA1 ASP 114 HB2 0.12 -0.11 0.10 -0.04 2.71 2.78 3hlpA1 ASP 114 HB3 0.07 0.14 0.00 -0.04 2.70 2.88 3hlpA1 GLY 115 H 0.23 0.03 -0.18 -0.55 8.43 7.97 3hlpA1 GLY 115 HA2 0.33 0.08 0.37 -0.51 4.01 4.29 3hlpA1 GLY 115 HA3 0.44 0.20 0.23 -0.51 4.01 4.37 3hlpA1 PHE 116 H 0.39 0.39 -0.22 -0.55 8.34 8.34 3hlpA1 PHE 116 HA 0.30 0.14 0.35 -0.75 4.62 4.65 3hlpA1 PHE 116 HB2 0.15 0.09 0.11 -0.04 3.15 3.46 3hlpA1 PHE 116 HB3 0.10 0.01 0.16 -0.04 3.06 3.29 3hlpA1 PHE 116 HD2 0.09 0.05 0.02 -0.04 7.28 7.40 3hlpA1 PHE 116 HE2 -0.43 -0.00 -0.21 -0.04 7.38 6.69 3hlpA1 PHE 116 HZ -0.24 0.14 -0.02 -0.04 7.32 7.16 3hlpA1 ALA 117 H 0.23 0.62 -0.06 -0.55 8.40 8.64 3hlpA1 ALA 117 HA 0.00 -0.06 0.43 -0.75 4.34 3.96 3hlpA1 ALA 117 HB3 0.07 0.02 0.13 -0.04 1.41 1.58 3hlpA1 PHE 118 H 0.26 0.48 -0.32 -0.55 8.34 8.20 3hlpA1 PHE 118 HA -0.06 -0.02 0.43 -0.75 4.62 4.22 3hlpA1 PHE 118 HB2 -0.20 0.10 0.13 -0.04 3.15 3.14 3hlpA1 PHE 118 HB3 -0.13 0.12 0.08 -0.04 3.06 3.09 3hlpA1 PHE 118 HD2 -0.21 0.02 -0.03 -0.04 7.28 7.02 3hlpA1 PHE 118 HE2 -0.25 0.02 -0.05 -0.04 7.38 7.06 3hlpA1 PHE 118 HZ -0.29 0.05 -0.04 -0.04 7.32 7.00 3hlpA1 THR 119 H 0.27 0.52 -0.21 -0.55 8.28 8.31 3hlpA1 THR 119 HA 0.13 0.24 0.16 -0.75 4.39 4.16 3hlpA1 THR 119 HB 0.12 0.00 0.14 -0.04 4.32 4.55 3hlpA1 THR 119 HG23 0.37 0.02 -0.13 -0.04 1.22 1.43 3hlpA1 HIS 120 H 0.09 0.32 -0.43 -0.55 8.41 7.84 3hlpA1 HIS 120 HA 0.13 0.13 0.73 -0.75 4.63 4.88 3hlpA1 HIS 120 HB2 -0.14 0.08 0.17 -0.04 3.26 3.32 3hlpA1 HIS 120 HB3 -0.09 -0.05 0.01 -0.04 3.20 3.04 3hlpA1 HIS 120 HD2 -0.99 0.20 -0.03 -0.04 6.97 6.10 3hlpA1 HIS 120 HE1 -0.76 -0.01 -0.29 -0.04 7.75 6.65 3hlpA1 SER 121 H -0.05 0.30 0.02 -0.55 8.46 8.18 3hlpA1 SER 121 HA -0.05 0.17 0.72 -0.75 4.49 4.57 3hlpA1 SER 121 HB2 -0.10 0.00 0.05 -0.04 3.95 3.86 3hlpA1 SER 121 HB3 -0.05 0.00 0.05 -0.04 3.93 3.89 3hlpA1 GLN 122 H -0.37 0.42 0.09 -0.55 8.47 8.07 3hlpA1 GLN 122 HA -0.29 0.24 1.07 -0.75 4.36 4.63 3hlpA1 GLN 122 HB2 -2.28 -0.00 0.09 -0.04 2.15 -0.09 3hlpA1 GLN 122 HB3 -0.78 -0.02 -0.03 -0.04 2.02 1.15 3hlpA1 GLN 122 HG2 -0.55 -0.11 -0.29 -0.04 2.40 1.40 3hlpA1 GLN 122 HG3 -0.78 -0.03 -0.05 -0.04 2.39 1.48 3hlpA1 GLN 122 HE21 -0.10 -0.00 -0.02 -0.04 6.97 6.81 3hlpA1 GLN 122 HE22 -0.14 -0.07 -0.10 -0.04 7.69 7.34 3hlpA1 ASN 123 H -0.31 0.54 0.09 -0.55 8.53 8.31 3hlpA1 ASN 123 HA -0.04 0.11 0.76 -0.75 4.76 4.83 3hlpA1 ASN 123 HB2 0.09 0.14 -0.26 -0.04 2.88 2.81 3hlpA1 ASN 123 HB3 0.39 -0.04 0.04 -0.04 2.79 3.13 3hlpA1 ASN 123 HD21 0.26 0.02 -0.08 -0.04 7.03 7.19 3hlpA1 ASN 123 HD22 0.49 0.04 -0.05 -0.04 7.74 8.17 3hlpA1 ARG 124 H -0.08 0.20 0.11 -0.55 8.46 8.15 3hlpA1 ARG 124 HA -0.18 0.29 0.49 -0.75 4.34 4.18 3hlpA1 ARG 124 HB2 -0.23 0.09 0.16 -0.04 1.90 1.87 3hlpA1 ARG 124 HB3 -0.17 -0.06 0.13 -0.04 1.80 1.65 3hlpA1 ARG 124 HG2 -0.40 -0.02 0.01 -0.04 1.67 1.23 3hlpA1 ARG 124 HG3 -0.43 -0.02 -0.16 -0.04 1.67 1.01 3hlpA1 ARG 124 HD2 -1.22 0.01 0.19 -0.04 3.22 2.16 3hlpA1 ARG 124 HD3 -1.09 0.04 0.08 -0.04 3.22 2.21 3hlpA1 LEU 125 H 0.00 0.01 -0.42 -0.55 8.37 7.42 3hlpA1 LEU 125 HA -0.15 0.21 0.70 -0.75 4.35 4.35 3hlpA1 LEU 125 HB2 -0.01 -0.00 0.02 -0.04 1.64 1.60 3hlpA1 LEU 125 HB3 -0.09 -0.02 0.13 -0.04 1.64 1.62 3hlpA1 LEU 125 HG -0.08 -0.05 -0.10 -0.04 1.64 1.37 3hlpA1 LEU 125 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.88 3hlpA1 LEU 125 HD23 -0.06 0.03 -0.05 -0.04 0.89 0.76 3hlpA1 TRP 126 H 0.29 0.55 -0.30 -0.55 7.97 7.97 3hlpA1 TRP 126 HA 0.03 -0.01 0.44 -0.75 4.62 4.33 3hlpA1 TRP 126 HB2 0.38 0.06 0.06 -0.04 3.23 3.68 3hlpA1 TRP 126 HB3 0.23 0.05 0.01 -0.04 3.23 3.48 3hlpA1 TRP 126 HD1 0.08 -0.05 -0.19 -0.04 7.22 7.02 3hlpA1 TRP 126 HE1 -0.09 0.26 -0.34 -0.04 10.20 9.99 3hlpA1 TRP 126 HE3 0.13 -0.01 -0.02 -0.04 7.59 7.65 3hlpA1 TRP 126 HZ2 -0.15 0.11 -0.15 -0.04 7.44 7.21 3hlpA1 TRP 126 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.09 3hlpA1 TRP 126 HH2 -0.11 0.05 0.07 -0.04 7.19 7.17 3hlpA1 ARG 127 H -1.10 0.05 0.27 -0.55 8.46 7.13 3hlpA1 ARG 127 HA -0.11 -0.10 0.85 -0.75 4.34 4.22 3hlpA1 ARG 127 HB2 -0.38 0.10 0.05 -0.04 1.90 1.62 3hlpA1 ARG 127 HB3 -0.49 0.03 0.20 -0.04 1.80 1.50 3hlpA1 ARG 127 HG2 -0.17 -0.04 -0.25 -0.04 1.67 1.17 3hlpA1 ARG 127 HG3 -0.34 -0.10 0.05 -0.04 1.67 1.23 3hlpA1 ARG 127 HD2 -0.35 -0.00 0.03 -0.04 3.22 2.85 3hlpA1 ARG 127 HD3 -0.30 0.06 0.10 -0.04 3.22 3.04 3hlpA1 LYS 128 H -1.14 0.02 0.18 -0.55 8.42 6.92 3hlpA1 LYS 128 HA 0.01 0.04 0.47 -0.75 4.32 4.08 3hlpA1 LYS 128 HB2 -0.33 0.12 0.06 -0.04 1.87 1.69 3hlpA1 LYS 128 HB3 0.02 -0.18 -0.07 -0.04 1.79 1.52 3hlpA1 LYS 128 HG2 -0.14 -0.04 -0.23 -0.04 1.46 1.00 3hlpA1 LYS 128 HG3 -0.49 -0.09 0.03 -0.04 1.46 0.87 3hlpA1 LYS 128 HD2 0.01 -0.13 -0.57 -0.04 1.69 0.97 3hlpA1 LYS 128 HD3 -0.09 0.05 -0.10 -0.04 1.68 1.49 3hlpA1 LYS 128 HE2 -0.38 -0.14 -0.10 -0.04 2.99 2.34 3hlpA1 LYS 128 HE3 -0.16 0.09 0.02 -0.04 2.99 2.90 3hlpA1 THR 129 H 0.12 0.46 0.39 -0.55 8.28 8.69 3hlpA1 THR 129 HA 0.20 0.06 0.75 -0.75 4.39 4.65 3hlpA1 THR 129 HB 0.06 -0.17 0.30 -0.04 4.32 4.47 3hlpA1 THR 129 HG23 0.06 0.05 0.18 -0.04 1.22 1.47 3hlpA1 ARG 130 H 0.05 -0.00 0.14 -0.55 8.46 8.10 3hlpA1 ARG 130 HA -0.05 0.35 0.77 -0.75 4.34 4.66 3hlpA1 ARG 130 HB2 0.00 -0.16 0.03 -0.04 1.90 1.73 3hlpA1 ARG 130 HB3 -0.17 0.12 0.11 -0.04 1.80 1.82 3hlpA1 ARG 130 HG2 -0.07 -0.12 -0.53 -0.04 1.67 0.91 3hlpA1 ARG 130 HG3 -0.22 0.06 -0.22 -0.04 1.67 1.25 3hlpA1 ARG 130 HD2 -0.85 0.14 -0.12 -0.04 3.22 2.35 3hlpA1 ARG 130 HD3 -1.82 0.02 -0.13 -0.04 3.22 1.24 3hlpA1 SER 131 H -0.17 -0.09 -0.04 -0.55 8.46 7.60 3hlpA1 SER 131 HA -1.96 0.13 0.49 -0.75 4.49 2.39 3hlpA1 SER 131 HB2 -0.45 0.16 0.02 -0.04 3.95 3.63 3hlpA1 SER 131 HB3 -0.42 -0.08 0.13 -0.04 3.93 3.51 3hlpA1 VAL 132 H -0.53 0.17 0.15 -0.55 8.24 7.47 3hlpA1 VAL 132 HA -0.09 0.22 1.15 -0.75 4.13 4.66 3hlpA1 VAL 132 HB -0.00 0.14 -0.07 -0.04 2.12 2.15 3hlpA1 VAL 132 HG13 -0.05 0.03 -0.13 -0.04 0.97 0.78 3hlpA1 VAL 132 HG23 0.12 -0.02 0.07 -0.04 0.95 1.08 3hlpA1 THR 133 H -0.02 0.41 0.14 -0.55 8.28 8.26 3hlpA1 THR 133 HA 0.03 -0.03 0.50 -0.75 4.39 4.14 3hlpA1 SER 134 H 0.04 0.12 0.19 -0.55 8.46 8.27 3hlpA1 SER 134 HA 0.03 0.11 0.20 -0.75 4.49 4.08 3hlpA1 SER 134 HB2 0.04 0.04 0.05 -0.04 3.95 4.04 3hlpA1 SER 134 HB3 0.05 0.04 0.15 -0.04 3.93 4.12 3hlpA1 SER 135 H 0.02 0.01 -0.23 -0.55 8.46 7.72 3hlpA1 SER 135 HA 0.01 0.19 0.65 -0.75 4.49 4.58 3hlpA1 SER 135 HB2 0.01 0.01 0.20 -0.04 3.95 4.14 3hlpA1 SER 135 HB3 0.02 0.03 0.06 -0.04 3.93 4.00 3hlpA1 SER 136 H -0.00 0.51 -0.46 -0.55 8.46 7.96 3hlpA1 SER 136 HA -0.02 0.07 0.81 -0.75 4.49 4.59 3hlpA1 SER 136 HB2 -0.05 -0.01 -0.43 -0.04 3.95 3.42 3hlpA1 SER 136 HB3 -0.04 0.18 -0.05 -0.04 3.93 3.98 3hlpA1 LEU 137 H -0.02 0.12 0.14 -0.55 8.37 8.06 3hlpA1 LEU 137 HA -0.01 0.19 0.70 -0.75 4.35 4.48 3hlpA1 LEU 137 HB2 -0.01 -0.05 0.09 -0.04 1.64 1.63 3hlpA1 LEU 137 HB3 -0.00 0.01 0.10 -0.04 1.64 1.71 3hlpA1 LEU 137 HG -0.00 -0.00 0.02 -0.04 1.64 1.62 3hlpA1 LEU 137 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 3hlpA1 LEU 137 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 3hlpA1 CYS 138 H -0.03 -0.05 -0.23 -0.55 8.50 7.64 3hlpA1 CYS 138 HA 0.02 0.20 0.77 -0.75 4.58 4.82 3hlpA1 CYS 138 HB2 -0.09 0.00 -0.18 -0.04 2.97 2.66 3hlpA1 CYS 138 HB3 -0.03 0.00 -0.17 -0.04 2.97 2.72 3hlpA1 VAL 139 H 0.13 0.19 0.16 -0.55 8.24 8.18 3hlpA1 VAL 139 HA 0.01 0.13 0.93 -0.75 4.13 4.44 3hlpA1 VAL 139 HB 0.03 -0.03 0.07 -0.04 2.12 2.15 3hlpA1 VAL 139 HG13 -0.14 0.02 -0.23 -0.04 0.97 0.59 3hlpA1 VAL 139 HG23 -0.07 0.02 -0.17 -0.04 0.95 0.68 3hlpA1 GLY 140 H 0.03 0.46 0.08 -0.55 8.43 8.45 3hlpA1 GLY 140 HA2 0.08 -0.37 0.10 -0.51 4.01 3.31 3hlpA1 GLY 140 HA3 0.30 0.31 0.13 -0.51 4.01 4.25 3hlpA1 VAL 141 H 0.07 -0.08 0.20 -0.55 8.24 7.88 3hlpA1 VAL 141 HA 0.12 0.31 0.74 -0.75 4.13 4.55 3hlpA1 VAL 141 HB -0.03 -0.20 -0.01 -0.04 2.12 1.84 3hlpA1 VAL 141 HG13 -0.12 0.03 -0.48 -0.04 0.97 0.36 3hlpA1 VAL 141 HG23 -0.06 -0.02 -0.24 -0.04 0.95 0.60 3hlpA1 ASP 142 H 0.01 0.74 0.10 -0.55 8.40 8.71 3hlpA1 ASP 142 HA 0.10 0.04 0.63 -0.75 4.63 4.65 3hlpA1 ASP 142 HB2 0.01 0.20 0.07 -0.04 2.71 2.95 3hlpA1 ASP 142 HB3 0.06 0.15 -0.05 -0.04 2.70 2.81 3hlpA1 ALA 143 H 0.17 0.28 0.20 -0.55 8.40 8.50 3hlpA1 ALA 143 HA 0.04 0.04 0.26 -0.75 4.34 3.94 3hlpA1 ALA 143 HB3 0.08 0.02 0.09 -0.04 1.41 1.57 3hlpA1 ASN 144 H 0.29 0.12 -0.41 -0.55 8.53 7.98 3hlpA1 ASN 144 HA 0.58 0.19 1.07 -0.75 4.76 5.85 3hlpA1 ASN 144 HB2 0.11 -0.05 -0.03 -0.04 2.88 2.87 3hlpA1 ASN 144 HB3 0.25 0.10 0.03 -0.04 2.79 3.12 3hlpA1 ASN 144 HD21 -0.02 -0.11 0.02 -0.04 7.03 6.87 3hlpA1 ASN 144 HD22 -0.10 0.11 -0.02 -0.04 7.74 7.70 3hlpA1 ARG 145 H 0.24 0.41 -0.29 -0.55 8.46 8.27 3hlpA1 ARG 145 HA 0.22 0.31 0.55 -0.75 4.34 4.67 3hlpA1 ARG 145 HB2 0.11 0.03 -0.05 -0.04 1.90 1.95 3hlpA1 ARG 145 HB3 0.10 -0.07 0.14 -0.04 1.80 1.93 3hlpA1 ARG 145 HG2 0.12 0.24 0.10 -0.04 1.67 2.09 3hlpA1 ARG 145 HG3 0.17 -0.18 -0.39 -0.04 1.67 1.23 3hlpA1 ARG 145 HD2 0.04 -0.15 -0.01 -0.04 3.22 3.06 3hlpA1 ARG 145 HD3 0.03 -0.02 0.14 -0.04 3.22 3.32 3hlpA1 ASN 146 H 0.28 0.08 -0.04 -0.55 8.53 8.31 3hlpA1 ASN 146 HA 0.29 0.32 0.76 -0.75 4.76 5.38 3hlpA1 ASN 146 HB2 -0.01 0.09 0.02 -0.04 2.88 2.93 3hlpA1 ASN 146 HB3 -0.19 0.03 0.10 -0.04 2.79 2.69 3hlpA1 ASN 146 HD21 -0.28 -0.12 0.17 -0.04 7.03 6.76 3hlpA1 ASN 146 HD22 0.03 0.75 0.21 -0.04 7.74 8.69 3hlpA1 TRP 147 H 0.55 0.62 -0.11 -0.55 7.97 8.47 3hlpA1 TRP 147 HA -0.16 0.04 0.44 -0.75 4.62 4.19 3hlpA1 TRP 147 HB2 0.08 -0.01 -0.65 -0.04 3.23 2.61 3hlpA1 TRP 147 HB3 -0.06 0.00 -0.20 -0.04 3.23 2.93 3hlpA1 TRP 147 HD1 0.06 0.18 0.03 -0.04 7.22 7.45 3hlpA1 TRP 147 HE1 0.07 0.09 0.13 -0.04 10.20 10.45 3hlpA1 TRP 147 HE3 -1.04 0.02 -0.08 -0.04 7.59 6.45 3hlpA1 TRP 147 HZ2 0.12 -0.00 -0.00 -0.04 7.44 7.51 3hlpA1 TRP 147 HZ3 -1.06 0.07 -0.09 -0.04 7.13 6.01 3hlpA1 TRP 147 HH2 -0.02 0.03 -0.03 -0.04 7.19 7.14 3hlpA1 ASP 148 H 0.09 0.20 0.00 -0.55 8.40 8.14 3hlpA1 ASP 148 HA 0.12 0.07 0.46 -0.75 4.63 4.53 3hlpA1 ASP 148 HB2 0.02 -0.00 0.06 -0.04 2.71 2.74 3hlpA1 ASP 148 HB3 0.31 0.07 0.18 -0.04 2.70 3.22 3hlpA1 ALA 149 H 0.17 0.54 -0.29 -0.55 8.40 8.28 3hlpA1 ALA 149 HA -0.12 0.19 0.53 -0.75 4.34 4.18 3hlpA1 ALA 149 HB3 0.16 0.02 -0.21 -0.04 1.41 1.34 3hlpA1 GLY 150 H -0.46 0.26 0.03 -0.55 8.43 7.71 3hlpA1 GLY 150 HA2 -0.34 0.12 0.29 -0.51 4.01 3.57 3hlpA1 GLY 150 HA3 -0.71 0.04 0.50 -0.51 4.01 3.33 3hlpA1 PHE 151 H 0.04 -0.01 -0.24 -0.55 8.34 7.58 3hlpA1 PHE 151 HA -0.07 0.10 0.21 -0.75 4.62 4.10 3hlpA1 PHE 151 HB2 -0.04 0.09 0.02 -0.04 3.15 3.18 3hlpA1 PHE 151 HB3 -0.07 -0.03 0.02 -0.04 3.06 2.94 3hlpA1 PHE 151 HD2 -0.09 0.04 -0.22 -0.04 7.28 6.97 3hlpA1 PHE 151 HE2 -0.13 0.21 -0.18 -0.04 7.38 7.24 3hlpA1 PHE 151 HZ -0.14 0.20 -0.67 -0.04 7.32 6.67 3hlpA1 GLY 152 H -0.95 0.20 0.08 -0.55 8.43 7.21 3hlpA1 GLY 152 HA2 -1.19 -0.00 0.23 -0.51 4.01 2.54 3hlpA1 GLY 152 HA3 -0.77 0.06 0.30 -0.51 4.01 3.09 3hlpA1 LYS 153 H -0.18 0.41 -0.49 -0.55 8.42 7.60 3hlpA1 LYS 153 HA -0.05 0.08 0.54 -0.75 4.32 4.14 3hlpA1 LYS 153 HB2 0.00 0.09 0.07 -0.04 1.87 1.99 3hlpA1 LYS 153 HB3 0.02 -0.08 0.14 -0.04 1.79 1.83 3hlpA1 ALA 154 H 0.01 0.07 0.12 -0.55 8.40 8.06 3hlpA1 ALA 154 HA 0.00 0.02 0.42 -0.75 4.34 4.03 3hlpA1 ALA 154 HB3 0.01 0.01 0.08 -0.04 1.41 1.48 3hlpA1 GLY 155 H -0.01 0.10 0.19 -0.55 8.43 8.17 3hlpA1 GLY 155 HA2 -0.04 0.11 0.28 -0.51 4.01 3.84 3hlpA1 GLY 155 HA3 0.02 0.08 0.47 -0.51 4.01 4.07 3hlpA1 ALA 156 H -0.00 0.25 0.15 -0.55 8.40 8.25 3hlpA1 ALA 156 HA -0.02 0.09 0.35 -0.75 4.34 4.00 3hlpA1 ALA 156 HB3 0.05 0.05 0.03 -0.04 1.41 1.51 3hlpA1 SER 157 H -0.07 0.68 0.18 -0.55 8.46 8.70 3hlpA1 SER 157 HA -0.05 0.20 0.89 -0.75 4.49 4.77 3hlpA1 SER 157 HB2 -0.06 0.05 -0.09 -0.04 3.95 3.81 3hlpA1 SER 157 HB3 -0.04 -0.04 -0.28 -0.04 3.93 3.53 3hlpA1 SER 158 H -0.05 0.20 0.15 -0.55 8.46 8.21 3hlpA1 SER 158 HA -0.34 0.18 0.83 -0.75 4.49 4.40 3hlpA1 SER 158 HB2 0.10 0.03 0.13 -0.04 3.95 4.17 3hlpA1 SER 158 HB3 0.15 0.09 0.07 -0.04 3.93 4.19 3hlpA1 SER 159 H -0.06 -0.01 -0.17 -0.55 8.46 7.67 3hlpA1 SER 159 HA -0.14 0.23 0.62 -0.75 4.49 4.45 3hlpA1 SER 159 HB2 -0.09 -0.08 0.12 -0.04 3.95 3.86 3hlpA1 SER 159 HB3 -0.11 -0.01 0.01 -0.04 3.93 3.79 3hlpA1 PRO 160 HA -2.15 0.06 0.23 -0.51 4.44 2.07 3hlpA1 PRO 160 HB2 -0.30 -0.03 -0.04 -0.04 2.28 1.88 3hlpA1 PRO 160 HB3 -0.52 0.02 -0.01 -0.04 2.02 1.47 3hlpA1 PRO 160 HG2 -0.19 0.07 0.04 -0.04 2.03 1.90 3hlpA1 PRO 160 HG3 -0.39 0.07 0.03 -0.04 2.03 1.70 3hlpA1 PRO 160 HD2 -0.20 0.05 0.20 -0.04 3.68 3.68 3hlpA1 PRO 160 HD3 -0.21 0.37 0.37 -0.04 3.65 4.14 3hlpA1 CYS 161 H -0.21 0.06 -0.29 -0.55 8.50 7.51 3hlpA1 CYS 161 HA -0.09 0.18 0.58 -0.75 4.58 4.49 3hlpA1 CYS 161 HB2 -0.08 0.00 -0.05 -0.04 2.97 2.80 3hlpA1 CYS 161 HB3 -0.05 0.00 0.08 -0.04 2.97 2.96 3hlpA1 SER 162 H -0.15 0.43 -0.36 -0.55 8.46 7.84 3hlpA1 SER 162 HA -0.08 0.05 0.34 -0.75 4.49 4.04 3hlpA1 SER 162 HB2 -0.07 -0.01 0.06 -0.04 3.95 3.89 3hlpA1 SER 162 HB3 -0.03 0.14 0.01 -0.04 3.93 4.01 3hlpA1 GLU 163 H -0.10 0.17 0.17 -0.55 8.60 8.29 3hlpA1 GLU 163 HA -0.21 0.11 0.53 -0.75 4.29 3.96 3hlpA1 GLU 163 HB2 -0.11 -0.03 0.10 -0.04 2.09 2.01 3hlpA1 GLU 163 HB3 -0.16 0.02 0.01 -0.04 1.99 1.81 3hlpA1 GLU 163 HG2 -0.18 0.05 0.10 -0.04 2.34 2.26 3hlpA1 GLU 163 HG3 -0.11 0.02 0.07 -0.04 2.34 2.29 3hlpA1 THR 164 H -0.06 0.00 -0.39 -0.55 8.28 7.28 3hlpA1 THR 164 HA -0.03 0.22 0.74 -0.75 4.39 4.56 3hlpA1 THR 164 HB -0.05 0.07 0.11 -0.04 4.32 4.40 3hlpA1 THR 164 HG23 -0.10 0.01 -0.16 -0.04 1.22 0.93 3hlpA1 TYR 165 H 0.06 0.40 -0.40 -0.55 8.29 7.81 3hlpA1 TYR 165 HA -0.23 0.20 0.42 -0.75 4.56 4.20 3hlpA1 TYR 165 HB2 -0.12 0.14 0.02 -0.04 3.06 3.07 3hlpA1 TYR 165 HB3 -0.09 0.02 0.11 -0.04 2.98 2.98 3hlpA1 TYR 165 HD2 -0.18 0.24 -0.15 -0.04 7.15 7.02 3hlpA1 TYR 165 HE2 -0.06 0.06 -0.15 -0.04 6.85 6.66 3hlpA1 HIS 166 H -0.70 0.55 0.29 -0.55 8.41 8.01 3hlpA1 HIS 166 HA -0.13 0.09 0.44 -0.75 4.63 4.27 3hlpA1 HIS 166 HB2 -0.37 0.02 0.08 -0.04 3.26 2.96 3hlpA1 HIS 166 HB3 -0.22 -0.00 0.08 -0.04 3.20 3.01 3hlpA1 HIS 166 HD2 -0.22 -0.03 -0.31 -0.04 6.97 6.37 3hlpA1 HIS 166 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 3hlpA1 GLY 167 H -1.98 0.04 -0.30 -0.55 8.43 5.64 3hlpA1 GLY 167 HA2 -0.72 0.00 0.20 -0.51 4.01 2.98 3hlpA1 GLY 167 HA3 -0.26 0.07 0.63 -0.51 4.01 3.95 3hlpA1 LYS 168 H -0.12 0.06 0.09 -0.55 8.42 7.90 3hlpA1 LYS 168 HA 0.23 0.14 0.35 -0.75 4.32 4.28 3hlpA1 LYS 168 HB2 0.05 -0.02 0.08 -0.04 1.87 1.94 3hlpA1 LYS 168 HB3 0.25 0.06 0.03 -0.04 1.79 2.09 3hlpA1 TYR 169 H -0.43 0.13 -0.03 -0.55 8.29 7.40 3hlpA1 TYR 169 HA -0.38 0.14 0.44 -0.75 4.56 4.01 3hlpA1 TYR 169 HB2 -0.25 0.03 0.04 -0.04 3.06 2.83 3hlpA1 TYR 169 HB3 -0.09 0.14 -0.09 -0.04 2.98 2.90 3hlpA1 TYR 169 HD2 -0.11 0.16 -0.29 -0.04 7.15 6.86 3hlpA1 TYR 169 HE2 -0.06 0.05 -0.10 -0.04 6.85 6.69 3hlpA1 ALA 170 H -1.02 0.14 0.04 -0.55 8.40 7.00 3hlpA1 ALA 170 HA -0.87 0.22 0.38 -0.75 4.34 3.31 3hlpA1 ALA 170 HB3 -0.38 -0.02 -0.05 -0.04 1.41 0.92 3hlpA1 ASN 171 H -0.35 0.77 0.34 -0.55 8.53 8.75 3hlpA1 ASN 171 HA -0.40 -0.08 0.33 -0.75 4.76 3.85 3hlpA1 ASN 171 HB2 -0.14 0.27 0.02 -0.04 2.88 2.99 3hlpA1 ASN 171 HB3 -0.22 -0.05 0.16 -0.04 2.79 2.65 3hlpA1 ASN 171 HD21 -0.15 -0.02 -0.06 -0.04 7.03 6.76 3hlpA1 ASN 171 HD22 -0.11 0.10 -0.12 -0.04 7.74 7.58 3hlpA1 SER 172 H -0.48 0.42 -0.22 -0.55 8.46 7.63 3hlpA1 SER 172 HA -0.43 0.14 0.41 -0.75 4.49 3.87 3hlpA1 SER 172 HB2 -0.72 -0.04 0.07 -0.04 3.95 3.21 3hlpA1 SER 172 HB3 -1.63 0.08 0.10 -0.04 3.93 2.45 3hlpA1 GLU 173 H -0.27 0.08 -0.19 -0.55 8.60 7.67 3hlpA1 GLU 173 HA -0.09 0.11 0.68 -0.75 4.29 4.24 3hlpA1 GLU 173 HB2 -0.19 -0.01 0.14 -0.04 2.09 2.00 3hlpA1 GLU 173 HB3 -0.08 -0.10 0.10 -0.04 1.99 1.87 3hlpA1 GLU 173 HG2 -0.16 0.10 0.01 -0.04 2.34 2.24 3hlpA1 GLU 173 HG3 -0.08 0.01 -0.04 -0.04 2.34 2.20 3hlpA1 VAL 174 H -0.01 0.19 0.24 -0.55 8.24 8.11 3hlpA1 VAL 174 HA -0.08 0.15 0.32 -0.75 4.13 3.78 3hlpA1 VAL 174 HB 0.01 0.10 0.15 -0.04 2.12 2.34 3hlpA1 VAL 174 HG13 0.04 0.00 -0.01 -0.04 0.97 0.97 3hlpA1 VAL 174 HG23 -0.02 0.04 0.06 -0.04 0.95 0.99 3hlpA1 GLU 175 H -0.03 -0.05 -0.22 -0.55 8.60 7.76 3hlpA1 GLU 175 HA -0.01 0.15 0.40 -0.75 4.29 4.08 3hlpA1 GLU 175 HB2 -0.01 -0.11 0.08 -0.04 2.09 2.02 3hlpA1 GLU 175 HB3 0.04 0.30 0.13 -0.04 1.99 2.42 3hlpA1 GLU 175 HG2 0.08 -0.01 0.22 -0.04 2.34 2.59 3hlpA1 GLU 175 HG3 0.06 0.08 0.10 -0.04 2.34 2.53 3hlpA1 VAL 176 H -0.24 0.20 -0.28 -0.55 8.24 7.37 3hlpA1 VAL 176 HA -0.61 0.12 0.64 -0.75 4.13 3.53 3hlpA1 VAL 176 HB -0.56 0.09 0.16 -0.04 2.12 1.76 3hlpA1 VAL 176 HG13 -1.94 -0.00 -0.17 -0.04 0.97 -1.18 3hlpA1 VAL 176 HG23 -0.41 -0.03 0.06 -0.04 0.95 0.53 3hlpA1 LYS 177 H -0.32 0.55 0.08 -0.55 8.42 8.17 3hlpA1 LYS 177 HA -0.37 -0.01 0.39 -0.75 4.32 3.58 3hlpA1 LYS 177 HB2 -0.20 0.18 0.09 -0.04 1.87 1.89 3hlpA1 LYS 177 HB3 -0.13 -0.02 0.05 -0.04 1.79 1.65 3hlpA1 LYS 177 HG2 -0.08 0.07 -0.00 -0.04 1.46 1.41 3hlpA1 LYS 177 HG3 -0.09 0.01 -0.09 -0.04 1.46 1.25 3hlpA1 LYS 177 HD2 -0.14 -0.11 0.09 -0.04 1.69 1.48 3hlpA1 LYS 177 HD3 -0.19 -0.04 0.05 -0.04 1.68 1.47 3hlpA1 LYS 177 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.88 3hlpA1 LYS 177 HE3 -0.05 0.05 -0.01 -0.04 2.99 2.94 3hlpA1 SER 178 H -0.14 0.58 -0.25 -0.55 8.46 8.10 3hlpA1 SER 178 HA -0.02 0.09 0.45 -0.75 4.49 4.26 3hlpA1 SER 178 HB2 -0.02 0.01 -0.02 -0.04 3.95 3.87 3hlpA1 SER 178 HB3 0.01 0.03 -0.18 -0.04 3.93 3.75 3hlpA1 ILE 179 H -0.17 0.27 -0.36 -0.55 8.25 7.45 3hlpA1 ILE 179 HA -0.16 0.07 0.44 -0.75 4.18 3.78 3hlpA1 ILE 179 HB -0.11 0.08 0.16 -0.04 1.89 1.98 3hlpA1 ILE 179 HG12 0.24 -0.02 -0.02 -0.04 1.49 1.65 3hlpA1 ILE 179 HG13 0.07 0.09 0.05 -0.04 1.21 1.38 3hlpA1 ILE 179 HG23 -0.53 -0.02 -0.13 -0.04 0.93 0.21 3hlpA1 ILE 179 HD13 0.44 -0.04 0.04 -0.04 0.88 1.29 3hlpA1 VAL 180 H -0.42 0.48 -0.02 -0.55 8.24 7.73 3hlpA1 VAL 180 HA -0.46 -0.00 0.33 -0.75 4.13 3.25 3hlpA1 VAL 180 HB -0.38 0.08 0.18 -0.04 2.12 1.97 3hlpA1 VAL 180 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.78 3hlpA1 VAL 180 HG23 -1.30 0.00 -0.02 -0.04 0.95 -0.41 3hlpA1 ASP 181 H -0.08 0.70 -0.13 -0.55 8.40 8.34 3hlpA1 ASP 181 HA 0.04 0.01 0.33 -0.75 4.63 4.26 3hlpA1 ASP 181 HB2 0.04 0.12 0.12 -0.04 2.71 2.95 3hlpA1 ASP 181 HB3 0.05 -0.02 -0.00 -0.04 2.70 2.69 3hlpA1 PHE 182 H 0.14 0.44 -0.21 -0.55 8.34 8.17 3hlpA1 PHE 182 HA 0.07 0.04 0.40 -0.75 4.62 4.37 3hlpA1 PHE 182 HB2 0.04 0.11 0.16 -0.04 3.15 3.42 3hlpA1 PHE 182 HB3 -0.10 0.01 0.15 -0.04 3.06 3.08 3hlpA1 PHE 182 HD2 0.05 0.01 -0.11 -0.04 7.28 7.18 3hlpA1 PHE 182 HE2 -0.13 0.00 -0.10 -0.04 7.38 7.12 3hlpA1 PHE 182 HZ 0.24 0.02 -0.09 -0.04 7.32 7.45 3hlpA1 VAL 183 H 0.06 0.66 -0.10 -0.55 8.24 8.31 3hlpA1 VAL 183 HA -0.00 -0.01 0.39 -0.75 4.13 3.76 3hlpA1 VAL 183 HB 0.23 0.09 0.09 -0.04 2.12 2.49 3hlpA1 VAL 183 HG13 0.11 -0.02 -0.14 -0.04 0.97 0.88 3hlpA1 VAL 183 HG23 -0.65 -0.01 -0.02 -0.04 0.95 0.23 3hlpA1 LYS 184 H 0.17 0.60 -0.08 -0.55 8.42 8.56 3hlpA1 LYS 184 HA 0.12 0.06 0.53 -0.75 4.32 4.27 3hlpA1 LYS 184 HB2 0.13 0.04 0.14 -0.04 1.87 2.13 3hlpA1 LYS 184 HB3 0.10 -0.02 -0.01 -0.04 1.79 1.82 3hlpA1 LYS 184 HG2 0.23 -0.03 0.00 -0.04 1.46 1.62 3hlpA1 LYS 184 HG3 0.41 0.09 0.04 -0.04 1.46 1.96 3hlpA1 LYS 184 HD2 0.11 0.03 -0.01 -0.04 1.69 1.78 3hlpA1 LYS 184 HD3 0.18 -0.01 -0.01 -0.04 1.68 1.80 3hlpA1 LYS 184 HE2 0.31 -0.07 -0.07 -0.04 2.99 3.12 3hlpA1 LYS 184 HE3 0.13 0.01 -0.06 -0.04 2.99 3.03 3hlpA1 ASP 185 H 0.04 0.68 -0.04 -0.55 8.40 8.53 3hlpA1 ASP 185 HA 0.01 -0.01 0.36 -0.75 4.63 4.23 3hlpA1 ASP 185 HB2 -0.08 0.06 0.14 -0.04 2.71 2.79 3hlpA1 ASP 185 HB3 -0.04 -0.05 -0.01 -0.04 2.70 2.56 3hlpA1 HIS 186 H -0.00 0.41 -0.30 -0.55 8.41 7.97 3hlpA1 HIS 186 HA -0.15 -0.00 0.35 -0.75 4.63 4.07 3hlpA1 HIS 186 HB2 -0.41 0.07 0.10 -0.04 3.26 2.98 3hlpA1 HIS 186 HB3 0.16 0.01 0.17 -0.04 3.20 3.50 3hlpA1 HIS 186 HD2 -0.38 -0.04 -0.06 -0.04 6.97 6.44 3hlpA1 HIS 186 HE1 -0.25 0.28 -0.27 -0.04 7.75 7.46 3hlpA1 GLY 187 H 0.25 0.45 -0.03 -0.55 8.43 8.56 3hlpA1 GLY 187 HA2 0.11 0.03 0.33 -0.51 4.01 3.97 3hlpA1 GLY 187 HA3 0.05 0.11 0.27 -0.51 4.01 3.93 3hlpA1 ASN 188 H 0.63 0.02 -0.44 -0.55 8.53 8.19 3hlpA1 ASN 188 HA 0.12 0.24 0.88 -0.75 4.76 5.24 3hlpA1 ASN 188 HB2 -0.00 0.08 -0.14 -0.04 2.88 2.78 3hlpA1 ASN 188 HB3 0.16 0.06 -0.08 -0.04 2.79 2.89 3hlpA1 ASN 188 HD21 0.03 -0.10 0.05 -0.04 7.03 6.97 3hlpA1 ASN 188 HD22 0.02 0.51 -0.08 -0.04 7.74 8.15 3hlpA1 PHE 189 H 0.34 0.08 -0.07 -0.55 8.34 8.14 3hlpA1 PHE 189 HA 0.13 0.06 0.84 -0.75 4.62 4.89 3hlpA1 PHE 189 HB2 0.11 0.01 0.05 -0.04 3.15 3.29 3hlpA1 PHE 189 HB3 0.23 0.01 -0.08 -0.04 3.06 3.18 3hlpA1 PHE 189 HD2 0.10 0.07 -0.08 -0.04 7.28 7.33 3hlpA1 PHE 189 HE2 -0.02 0.06 -0.27 -0.04 7.38 7.11 3hlpA1 PHE 189 HZ -0.47 -0.01 -0.13 -0.04 7.32 6.67 3hlpA1 LYS 190 H 0.29 0.69 0.46 -0.55 8.42 9.30 3hlpA1 LYS 190 HA 0.22 0.17 0.91 -0.75 4.32 4.86 3hlpA1 LYS 190 HB2 0.21 0.04 0.04 -0.04 1.87 2.12 3hlpA1 LYS 190 HB3 0.25 -0.03 0.11 -0.04 1.79 2.08 3hlpA1 LYS 190 HG2 0.13 0.01 -0.01 -0.04 1.46 1.55 3hlpA1 LYS 190 HG3 0.12 0.04 0.02 -0.04 1.46 1.60 3hlpA1 LYS 190 HD2 0.13 -0.05 0.04 -0.04 1.69 1.78 3hlpA1 LYS 190 HD3 0.13 0.11 -0.21 -0.04 1.68 1.67 3hlpA1 LYS 190 HE2 0.08 0.08 -0.02 -0.04 2.99 3.10 3hlpA1 LYS 190 HE3 0.08 -0.01 0.03 -0.04 2.99 3.04 3hlpA1 ALA 191 H 0.41 0.36 0.39 -0.55 8.40 9.02 3hlpA1 ALA 191 HA 0.45 0.18 0.74 -0.75 4.34 4.96 3hlpA1 ALA 191 HB3 0.35 0.00 0.04 -0.04 1.41 1.77 3hlpA1 PHE 192 H 0.51 0.70 0.17 -0.55 8.34 9.17 3hlpA1 PHE 192 HA 0.52 0.12 0.88 -0.75 4.62 5.39 3hlpA1 PHE 192 HB2 0.23 0.08 -0.33 -0.04 3.15 3.09 3hlpA1 PHE 192 HB3 0.21 -0.04 0.01 -0.04 3.06 3.19 3hlpA1 PHE 192 HD2 0.07 0.02 -0.24 -0.04 7.28 7.09 3hlpA1 PHE 192 HE2 -0.26 -0.07 -0.19 -0.04 7.38 6.82 3hlpA1 PHE 192 HZ -0.20 -0.06 -0.11 -0.04 7.32 6.92 3hlpA1 LEU 193 H 0.23 0.82 0.31 -0.55 8.37 9.18 3hlpA1 LEU 193 HA 0.47 0.30 1.11 -0.75 4.35 5.48 3hlpA1 LEU 193 HB2 0.26 -0.03 0.19 -0.04 1.64 2.01 3hlpA1 LEU 193 HB3 0.45 -0.02 0.02 -0.04 1.64 2.06 3hlpA1 LEU 193 HG 0.36 0.02 -0.11 -0.04 1.64 1.87 3hlpA1 LEU 193 HD13 0.29 -0.00 -0.07 -0.04 0.93 1.11 3hlpA1 LEU 193 HD23 0.54 0.02 -0.15 -0.04 0.89 1.25 3hlpA1 SER 194 H 0.41 0.65 0.45 -0.55 8.46 9.43 3hlpA1 SER 194 HA 0.25 0.16 1.06 -0.75 4.49 5.19 3hlpA1 SER 194 HB2 0.35 -0.03 0.16 -0.04 3.95 4.40 3hlpA1 SER 194 HB3 0.43 -0.02 0.00 -0.04 3.93 4.30 3hlpA1 ILE 195 H 0.13 0.70 0.40 -0.55 8.25 8.94 3hlpA1 ILE 195 HA 0.32 0.16 0.99 -0.75 4.18 4.90 3hlpA1 ILE 195 HB 0.01 -0.09 0.26 -0.04 1.89 2.03 3hlpA1 ILE 195 HG12 0.10 0.13 -0.11 -0.04 1.49 1.57 3hlpA1 ILE 195 HG13 0.00 0.01 -0.10 -0.04 1.21 1.07 3hlpA1 ILE 195 HG23 0.02 -0.00 -0.04 -0.04 0.93 0.87 3hlpA1 ILE 195 HD13 0.12 0.01 -0.25 -0.04 0.88 0.72 3hlpA1 HIS 196 H 0.35 0.72 0.45 -0.55 8.41 9.38 3hlpA1 HIS 196 HA 0.20 0.02 0.94 -0.75 4.63 5.04 3hlpA1 HIS 196 HB2 0.19 0.20 0.04 -0.04 3.26 3.65 3hlpA1 HIS 196 HB3 0.23 0.07 0.06 -0.04 3.20 3.51 3hlpA1 HIS 196 HD2 0.18 0.07 -0.54 -0.04 6.97 6.64 3hlpA1 HIS 196 HE1 -0.42 -0.06 -0.07 -0.04 7.75 7.16 3hlpA1 SER 197 H 0.36 0.26 0.28 -0.55 8.46 8.82 3hlpA1 SER 197 HA 0.21 -0.01 0.29 -0.75 4.49 4.22 3hlpA1 SER 197 HB2 0.23 0.25 0.05 -0.04 3.95 4.44 3hlpA1 SER 197 HB3 0.23 -0.04 0.02 -0.04 3.93 4.10 3hlpA1 TYR 198 H -0.53 0.18 0.07 -0.55 8.29 7.46 3hlpA1 TYR 198 HA 0.03 0.16 0.18 -0.75 4.56 4.17 3hlpA1 TYR 198 HB2 -0.09 0.13 -0.29 -0.04 3.06 2.77 3hlpA1 TYR 198 HB3 -0.13 0.06 -0.16 -0.04 2.98 2.71 3hlpA1 TYR 198 HD2 -0.67 0.10 -0.42 -0.04 7.15 6.11 3hlpA1 TYR 198 HE2 -0.64 0.10 -0.19 -0.04 6.85 6.08 3hlpA1 SER 199 H 0.05 0.44 0.14 -0.55 8.46 8.54 3hlpA1 SER 199 HA 0.04 -0.02 0.26 -0.75 4.49 4.00 3hlpA1 SER 199 HB2 -0.16 -0.09 -0.09 -0.04 3.95 3.57 3hlpA1 SER 199 HB3 -0.14 0.02 -0.01 -0.04 3.93 3.76 3hlpA1 GLN 200 H -0.15 0.24 -0.02 -0.55 8.47 8.00 3hlpA1 GLN 200 HA -1.14 0.05 0.36 -0.75 4.36 2.88 3hlpA1 GLN 200 HB2 -0.24 0.19 0.11 -0.04 2.15 2.16 3hlpA1 GLN 200 HB3 -0.62 0.09 0.09 -0.04 2.02 1.53 3hlpA1 GLN 200 HG2 -0.17 -0.06 -0.18 -0.04 2.40 1.95 3hlpA1 GLN 200 HG3 -0.10 -0.02 -0.39 -0.04 2.39 1.84 3hlpA1 GLN 200 HE21 0.04 -0.11 0.02 -0.04 6.97 6.88 3hlpA1 GLN 200 HE22 -0.04 0.52 0.06 -0.04 7.69 8.19 3hlpA1 LEU 201 H -0.22 0.36 0.24 -0.55 8.37 8.20 3hlpA1 LEU 201 HA -0.01 0.36 0.95 -0.75 4.35 4.89 3hlpA1 LEU 201 HB2 -0.05 -0.16 -0.09 -0.04 1.64 1.29 3hlpA1 LEU 201 HB3 -0.06 0.05 -0.15 -0.04 1.64 1.44 3hlpA1 LEU 201 HG -0.14 -0.10 -0.56 -0.04 1.64 0.81 3hlpA1 LEU 201 HD13 -0.17 -0.01 -0.20 -0.04 0.93 0.52 3hlpA1 LEU 201 HD23 -0.10 0.06 -0.14 -0.04 0.89 0.66 3hlpA1 LEU 202 H 0.16 0.72 0.33 -0.55 8.37 9.03 3hlpA1 LEU 202 HA -0.13 0.17 0.91 -0.75 4.35 4.55 3hlpA1 LEU 202 HB2 -0.19 -0.01 -0.02 -0.04 1.64 1.38 3hlpA1 LEU 202 HB3 0.02 0.02 0.11 -0.04 1.64 1.75 3hlpA1 LEU 202 HG -0.08 -0.02 -0.28 -0.04 1.64 1.22 3hlpA1 LEU 202 HD13 -1.16 0.01 -0.13 -0.04 0.93 -0.39 3hlpA1 LEU 202 HD23 -0.43 0.02 -0.07 -0.04 0.89 0.38 3hlpA1 LEU 203 H 0.02 0.65 0.28 -0.55 8.37 8.78 3hlpA1 LEU 203 HA -0.11 0.39 0.92 -0.75 4.35 4.80 3hlpA1 LEU 203 HB2 -0.02 -0.12 0.04 -0.04 1.64 1.49 3hlpA1 LEU 203 HB3 -0.13 -0.01 -0.07 -0.04 1.64 1.38 3hlpA1 LEU 203 HG -0.04 -0.07 -0.42 -0.04 1.64 1.07 3hlpA1 LEU 203 HD13 -0.11 -0.02 -0.17 -0.04 0.93 0.59 3hlpA1 LEU 203 HD23 -0.14 0.05 -0.37 -0.04 0.89 0.39 3hlpA1 TYR 204 H -0.58 0.43 0.22 -0.55 8.29 7.81 3hlpA1 TYR 204 HA -0.24 0.28 0.93 -0.75 4.56 4.78 3hlpA1 TYR 204 HB2 -0.44 0.08 0.20 -0.04 3.06 2.85 3hlpA1 TYR 204 HB3 -0.39 0.05 0.05 -0.04 2.98 2.65 3hlpA1 TYR 204 HD2 -0.03 0.17 -0.14 -0.04 7.15 7.10 3hlpA1 TYR 204 HE2 0.05 0.02 -0.04 -0.04 6.85 6.83 3hlpA1 PRO 205 HA -0.16 -0.13 0.45 -0.51 4.44 4.09 3hlpA1 PRO 205 HB2 -1.15 0.06 0.02 -0.04 2.28 1.17 3hlpA1 PRO 205 HB3 -0.39 -0.11 0.09 -0.04 2.02 1.57 3hlpA1 PRO 205 HG2 -0.60 0.13 0.11 -0.04 2.03 1.63 3hlpA1 PRO 205 HG3 -0.20 -0.04 -0.13 -0.04 2.03 1.62 3hlpA1 PRO 205 HD2 -0.53 0.09 0.24 -0.04 3.68 3.44 3hlpA1 PRO 205 HD3 -0.32 0.50 0.34 -0.04 3.65 4.13 3hlpA1 TYR 206 H -0.06 0.25 0.20 -0.55 8.29 8.13 3hlpA1 TYR 206 HA -0.09 -0.04 0.47 -0.75 4.56 4.14 3hlpA1 TYR 206 HB2 -0.25 0.39 0.12 -0.04 3.06 3.29 3hlpA1 TYR 206 HB3 -0.29 -0.29 0.13 -0.04 2.98 2.49 3hlpA1 TYR 206 HD2 -0.05 0.11 0.03 -0.04 7.15 7.20 3hlpA1 TYR 206 HE2 0.09 0.10 -0.08 -0.04 6.85 6.92 3hlpA1 GLY 207 H 0.18 0.06 0.20 -0.55 8.43 8.33 3hlpA1 GLY 207 HA2 0.04 0.13 0.93 -0.51 4.01 4.60 3hlpA1 GLY 207 HA3 0.11 0.15 0.43 -0.51 4.01 4.19 3hlpA1 TYR 208 H 0.19 -0.09 0.16 -0.55 8.29 8.00 3hlpA1 TYR 208 HA 0.02 0.23 0.31 -0.75 4.56 4.37 3hlpA1 TYR 208 HB2 -0.01 0.08 0.11 -0.04 3.06 3.20 3hlpA1 TYR 208 HB3 0.03 -0.04 0.17 -0.04 2.98 3.09 3hlpA1 TYR 208 HD2 -0.01 -0.03 -0.07 -0.04 7.15 6.99 3hlpA1 TYR 208 HE2 -0.18 0.05 -0.06 -0.04 6.85 6.62 3hlpA1 THR 209 H -0.35 0.06 -0.24 -0.55 8.28 7.20 3hlpA1 THR 209 HA -0.14 0.22 0.84 -0.75 4.39 4.55 3hlpA1 THR 209 HB -0.54 0.09 -0.16 -0.04 4.32 3.67 3hlpA1 THR 209 HG23 -1.11 0.01 -0.05 -0.04 1.22 0.03 3hlpA1 THR 210 H -0.06 0.19 0.08 -0.55 8.28 7.93 3hlpA1 THR 210 HA -0.03 0.13 0.54 -0.75 4.39 4.27 3hlpA1 THR 210 HB -0.02 0.03 0.06 -0.04 4.32 4.36 3hlpA1 THR 210 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 3hlpA1 GLN 211 H -0.08 -0.07 -0.33 -0.55 8.47 7.45 3hlpA1 GLN 211 HA 0.01 0.04 0.42 -0.75 4.36 4.07 3hlpA1 GLN 211 HB2 -0.05 0.00 0.04 -0.04 2.15 2.10 3hlpA1 GLN 211 HB3 -0.05 0.00 -0.04 -0.04 2.02 1.89 3hlpA1 GLN 211 HG2 0.10 0.00 -0.33 -0.04 2.40 2.12 3hlpA1 GLN 211 HG3 0.03 -0.01 0.02 -0.04 2.39 2.38 3hlpA1 GLN 211 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.94 3hlpA1 GLN 211 HE22 0.07 0.09 -0.05 -0.04 7.69 7.76 3hlpA1 SER 212 H 0.02 0.10 0.17 -0.55 8.46 8.21 3hlpA1 SER 212 HA 0.01 0.05 0.60 -0.75 4.49 4.39 3hlpA1 SER 212 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 3hlpA1 SER 212 HB3 0.00 0.06 0.00 -0.04 3.93 3.95 3hlpA1 ILE 213 H -0.11 0.13 0.15 -0.55 8.25 7.88 3hlpA1 ILE 213 HA 0.01 0.16 0.46 -0.75 4.18 4.05 3hlpA1 ILE 213 HB -0.39 -0.00 0.06 -0.04 1.89 1.51 3hlpA1 ILE 213 HG12 -0.22 0.06 0.10 -0.04 1.49 1.39 3hlpA1 ILE 213 HG13 -0.22 -0.22 -0.19 -0.04 1.21 0.54 3hlpA1 ILE 213 HG23 -0.99 0.03 -0.09 -0.04 0.93 -0.17 3hlpA1 ILE 213 HD13 -0.59 0.03 -0.05 -0.04 0.88 0.22 3hlpA1 PRO 214 HA 0.01 0.11 0.47 -0.51 4.44 4.52 3hlpA1 PRO 214 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 3hlpA1 PRO 214 HB3 0.03 0.05 0.14 -0.04 2.02 2.19 3hlpA1 PRO 214 HG2 0.10 0.04 0.07 -0.04 2.03 2.21 3hlpA1 PRO 214 HG3 0.05 0.08 0.08 -0.04 2.03 2.21 3hlpA1 PRO 214 HD2 0.28 0.07 0.21 -0.04 3.68 4.20 3hlpA1 PRO 214 HD3 0.13 0.18 0.18 -0.04 3.65 4.10 3hlpA1 ASP 215 H 0.04 0.12 -0.37 -0.55 8.40 7.64 3hlpA1 ASP 215 HA -0.04 0.20 0.74 -0.75 4.63 4.78 3hlpA1 ASP 215 HB2 0.01 0.05 0.07 -0.04 2.71 2.80 3hlpA1 ASP 215 HB3 -0.08 -0.04 0.18 -0.04 2.70 2.71 3hlpA1 LYS 216 H -0.08 0.48 -0.48 -0.55 8.42 7.79 3hlpA1 LYS 216 HA -0.33 0.03 0.26 -0.75 4.32 3.53 3hlpA1 LYS 216 HB2 -0.07 0.02 0.11 -0.04 1.87 1.89 3hlpA1 LYS 216 HB3 -0.05 0.05 0.09 -0.04 1.79 1.83 3hlpA1 LYS 216 HG2 -0.03 0.00 -0.26 -0.04 1.46 1.13 3hlpA1 LYS 216 HG3 0.00 0.00 0.02 -0.04 1.46 1.44 3hlpA1 LYS 216 HD2 0.05 -0.04 0.06 -0.04 1.69 1.71 3hlpA1 LYS 216 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 3hlpA1 LYS 216 HE2 0.04 0.03 0.01 -0.04 2.99 3.02 3hlpA1 LYS 216 HE3 0.05 0.02 -0.03 -0.04 2.99 2.98 3hlpA1 THR 217 H -0.06 0.18 -0.10 -0.55 8.28 7.75 3hlpA1 THR 217 HA -0.04 0.07 0.40 -0.75 4.39 4.06 3hlpA1 THR 217 HB -0.02 0.01 0.07 -0.04 4.32 4.33 3hlpA1 THR 217 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.13 3hlpA1 GLU 218 H -0.06 0.11 -0.26 -0.55 8.60 7.84 3hlpA1 GLU 218 HA -0.01 0.07 0.40 -0.75 4.29 4.00 3hlpA1 GLU 218 HB2 0.00 -0.01 0.08 -0.04 2.09 2.13 3hlpA1 GLU 218 HB3 -0.04 0.07 0.12 -0.04 1.99 2.10 3hlpA1 GLU 218 HG2 0.14 -0.01 -0.25 -0.04 2.34 2.17 3hlpA1 GLU 218 HG3 0.10 -0.01 0.01 -0.04 2.34 2.40 3hlpA1 LEU 219 H -0.19 0.64 0.03 -0.55 8.37 8.31 3hlpA1 LEU 219 HA 0.11 0.04 0.39 -0.75 4.35 4.13 3hlpA1 LEU 219 HB2 -0.68 0.01 0.07 -0.04 1.64 1.00 3hlpA1 LEU 219 HB3 -0.44 -0.03 0.04 -0.04 1.64 1.17 3hlpA1 LEU 219 HG -0.26 0.07 0.06 -0.04 1.64 1.48 3hlpA1 LEU 219 HD13 -0.56 0.07 0.14 -0.04 0.93 0.54 3hlpA1 LEU 219 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.70 3hlpA1 ASN 220 H -0.33 0.67 -0.21 -0.55 8.53 8.11 3hlpA1 ASN 220 HA 0.08 -0.02 0.43 -0.75 4.76 4.50 3hlpA1 ASN 220 HB2 -0.09 -0.00 0.09 -0.04 2.88 2.84 3hlpA1 ASN 220 HB3 -0.02 0.13 0.13 -0.04 2.79 2.98 3hlpA1 ASN 220 HD21 0.26 -0.01 -0.07 -0.04 7.03 7.16 3hlpA1 ASN 220 HD22 0.12 0.05 -0.15 -0.04 7.74 7.71 3hlpA1 GLN 221 H -0.05 0.50 -0.13 -0.55 8.47 8.25 3hlpA1 GLN 221 HA -0.05 0.02 0.53 -0.75 4.36 4.11 3hlpA1 GLN 221 HB2 -0.01 0.01 0.12 -0.04 2.15 2.24 3hlpA1 GLN 221 HB3 -0.02 0.10 0.16 -0.04 2.02 2.21 3hlpA1 GLN 221 HG2 0.01 0.00 -0.01 -0.04 2.40 2.36 3hlpA1 GLN 221 HG3 -0.02 0.00 -0.13 -0.04 2.39 2.20 3hlpA1 GLN 221 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.90 3hlpA1 GLN 221 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 3hlpA1 VAL 222 H -0.08 0.61 -0.07 -0.55 8.24 8.15 3hlpA1 VAL 222 HA -0.54 0.03 0.39 -0.75 4.13 3.26 3hlpA1 VAL 222 HB 0.10 0.06 0.13 -0.04 2.12 2.37 3hlpA1 VAL 222 HG13 -0.37 -0.01 -0.13 -0.04 0.97 0.42 3hlpA1 VAL 222 HG23 -0.17 0.06 0.00 -0.04 0.95 0.80 3hlpA1 ALA 223 H -0.04 0.63 -0.24 -0.55 8.40 8.21 3hlpA1 ALA 223 HA -0.31 -0.02 0.30 -0.75 4.34 3.55 3hlpA1 ALA 223 HB3 0.19 0.03 0.03 -0.04 1.41 1.62 3hlpA1 LYS 224 H -0.36 0.54 -0.20 -0.55 8.42 7.84 3hlpA1 LYS 224 HA -1.02 -0.01 0.40 -0.75 4.32 2.94 3hlpA1 LYS 224 HB2 -0.33 0.04 0.13 -0.04 1.87 1.66 3hlpA1 LYS 224 HB3 -0.18 0.11 0.19 -0.04 1.79 1.87 3hlpA1 LYS 224 HG2 -0.10 -0.01 -0.19 -0.04 1.46 1.13 3hlpA1 LYS 224 HG3 -0.10 -0.04 0.03 -0.04 1.46 1.32 3hlpA1 LYS 224 HD2 0.14 -0.01 -0.00 -0.04 1.69 1.78 3hlpA1 LYS 224 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 3hlpA1 LYS 224 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 3hlpA1 LYS 224 HE3 0.09 -0.00 -0.01 -0.04 2.99 3.03 3hlpA1 SER 225 H -0.21 0.66 -0.15 -0.55 8.46 8.21 3hlpA1 SER 225 HA -0.09 -0.01 0.43 -0.75 4.49 4.07 3hlpA1 SER 225 HB2 -0.15 0.14 0.15 -0.04 3.95 4.06 3hlpA1 SER 225 HB3 0.02 0.00 0.00 -0.04 3.93 3.91 3hlpA1 ALA 226 H -0.22 0.65 -0.13 -0.55 8.40 8.16 3hlpA1 ALA 226 HA -0.11 0.02 0.43 -0.75 4.34 3.92 3hlpA1 ALA 226 HB3 -0.19 0.00 0.07 -0.04 1.41 1.25 3hlpA1 VAL 227 H -0.22 0.68 -0.12 -0.55 8.24 8.04 3hlpA1 VAL 227 HA -0.16 -0.04 0.45 -0.75 4.13 3.62 3hlpA1 VAL 227 HB -0.20 0.00 0.13 -0.04 2.12 2.01 3hlpA1 VAL 227 HG13 0.11 -0.01 -0.11 -0.04 0.97 0.92 3hlpA1 VAL 227 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.81 3hlpA1 ALA 228 H -0.11 0.54 -0.20 -0.55 8.40 8.09 3hlpA1 ALA 228 HA -0.02 0.01 0.45 -0.75 4.34 4.02 3hlpA1 ALA 228 HB3 -0.04 0.03 0.11 -0.04 1.41 1.46 3hlpA1 ALA 229 H -0.08 0.58 -0.13 -0.55 8.40 8.23 3hlpA1 ALA 229 HA -0.06 -0.00 0.33 -0.75 4.34 3.85 3hlpA1 ALA 229 HB3 -0.09 0.02 0.02 -0.04 1.41 1.31 3hlpA1 LEU 230 H -0.09 0.62 -0.13 -0.55 8.37 8.22 3hlpA1 LEU 230 HA -0.06 0.08 0.46 -0.75 4.35 4.08 3hlpA1 LEU 230 HB2 -0.13 0.03 0.12 -0.04 1.64 1.61 3hlpA1 LEU 230 HB3 -0.20 0.12 0.13 -0.04 1.64 1.66 3hlpA1 LEU 230 HG -0.07 -0.06 -0.28 -0.04 1.64 1.18 3hlpA1 LEU 230 HD13 -0.51 -0.03 -0.11 -0.04 0.93 0.24 3hlpA1 LEU 230 HD23 -0.08 -0.02 -0.28 -0.04 0.89 0.46 3hlpA1 LYS 231 H -0.04 0.68 -0.15 -0.55 8.42 8.35 3hlpA1 LYS 231 HA 0.05 -0.06 0.36 -0.75 4.32 3.91 3hlpA1 LYS 231 HB2 0.04 0.11 0.15 -0.04 1.87 2.12 3hlpA1 LYS 231 HB3 0.01 0.08 0.07 -0.04 1.79 1.91 3hlpA1 LYS 231 HG2 0.04 0.00 -0.11 -0.04 1.46 1.34 3hlpA1 LYS 231 HG3 0.07 0.03 -0.50 -0.04 1.46 1.02 3hlpA1 LYS 231 HD2 0.07 0.00 -0.06 -0.04 1.69 1.66 3hlpA1 LYS 231 HD3 0.04 0.00 -0.06 -0.04 1.68 1.62 3hlpA1 LYS 231 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 3hlpA1 LYS 231 HE3 0.06 0.12 -0.14 -0.04 2.99 2.98 3hlpA1 SER 232 H -0.04 0.46 -0.45 -0.55 8.46 7.89 3hlpA1 SER 232 HA -0.03 -0.02 0.21 -0.75 4.49 3.91 3hlpA1 SER 232 HB2 -0.04 -0.09 0.08 -0.04 3.95 3.86 3hlpA1 SER 232 HB3 -0.04 0.09 0.10 -0.04 3.93 4.04 3hlpA1 LEU 233 H -0.07 0.31 -0.40 -0.55 8.37 7.66 3hlpA1 LEU 233 HA -0.23 0.13 0.59 -0.75 4.35 4.08 3hlpA1 LEU 233 HB2 -0.16 0.06 0.08 -0.04 1.64 1.58 3hlpA1 LEU 233 HB3 -0.21 -0.04 0.15 -0.04 1.64 1.50 3hlpA1 LEU 233 HG -1.43 -0.03 -0.12 -0.04 1.64 0.02 3hlpA1 LEU 233 HD13 -0.26 0.01 0.03 -0.04 0.93 0.66 3hlpA1 LEU 233 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.65 3hlpA1 TYR 234 H 0.02 0.09 0.12 -0.55 8.29 7.96 3hlpA1 TYR 234 HA 0.02 0.27 0.94 -0.75 4.56 5.03 3hlpA1 TYR 234 HB2 0.02 -0.06 0.04 -0.04 3.06 3.02 3hlpA1 TYR 234 HB3 0.02 -0.01 0.12 -0.04 2.98 3.07 3hlpA1 TYR 234 HD2 0.00 0.02 0.02 -0.04 7.15 7.16 3hlpA1 TYR 234 HE2 -0.02 0.01 0.03 -0.04 6.85 6.83 3hlpA1 GLY 235 H 0.06 0.53 0.13 -0.55 8.43 8.59 3hlpA1 GLY 235 HA2 0.06 0.13 0.31 -0.51 4.01 4.00 3hlpA1 GLY 235 HA3 0.07 0.06 0.53 -0.51 4.01 4.16 3hlpA1 THR 236 H 0.14 -0.02 -0.17 -0.55 8.28 7.68 3hlpA1 THR 236 HA 0.13 0.02 0.46 -0.75 4.39 4.23 3hlpA1 THR 236 HB 0.20 0.01 -0.00 -0.04 4.32 4.48 3hlpA1 THR 236 HG23 0.27 -0.01 -0.15 -0.04 1.22 1.30 3hlpA1 SER 237 H 0.12 0.10 0.20 -0.55 8.46 8.33 3hlpA1 SER 237 HA 0.15 0.12 0.70 -0.75 4.49 4.71 3hlpA1 SER 237 HB2 0.08 0.00 0.07 -0.04 3.95 4.06 3hlpA1 SER 237 HB3 0.07 -0.07 0.18 -0.04 3.93 4.06 3hlpA1 TYR 238 H 0.28 0.21 0.17 -0.55 8.29 8.40 3hlpA1 TYR 238 HA 0.06 0.39 0.93 -0.75 4.56 5.18 3hlpA1 TYR 238 HB2 0.07 -0.03 0.02 -0.04 3.06 3.09 3hlpA1 TYR 238 HB3 0.08 0.07 -0.20 -0.04 2.98 2.88 3hlpA1 TYR 238 HD2 0.07 -0.02 -0.60 -0.04 7.15 6.55 3hlpA1 TYR 238 HE2 0.19 -0.03 -0.18 -0.04 6.85 6.79 3hlpA1 LYS 239 H 0.02 0.53 0.36 -0.55 8.42 8.78 3hlpA1 LYS 239 HA 0.07 0.13 0.86 -0.75 4.32 4.62 3hlpA1 LYS 239 HB2 -0.04 0.04 0.13 -0.04 1.87 1.95 3hlpA1 LYS 239 HB3 -0.08 0.01 0.07 -0.04 1.79 1.75 3hlpA1 LYS 239 HG2 -0.03 -0.00 0.04 -0.04 1.46 1.43 3hlpA1 LYS 239 HG3 -0.02 0.00 -0.02 -0.04 1.46 1.38 3hlpA1 LYS 239 HD2 -0.07 0.03 0.03 -0.04 1.69 1.63 3hlpA1 LYS 239 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.57 3hlpA1 TYR 240 H -0.26 0.27 0.20 -0.55 8.29 7.95 3hlpA1 TYR 240 HA -0.02 0.24 0.80 -0.75 4.56 4.83 3hlpA1 TYR 240 HB2 0.07 0.03 0.10 -0.04 3.06 3.22 3hlpA1 TYR 240 HB3 0.04 -0.01 -0.18 -0.04 2.98 2.79 3hlpA1 TYR 240 HD2 0.11 0.01 -0.19 -0.04 7.15 7.04 3hlpA1 TYR 240 HE2 0.05 0.01 -0.02 -0.04 6.85 6.85 3hlpA1 GLY 241 H -0.04 0.47 0.34 -0.55 8.43 8.66 3hlpA1 GLY 241 HA2 -0.14 0.01 0.34 -0.51 4.01 3.72 3hlpA1 GLY 241 HA3 -0.23 0.14 0.54 -0.51 4.01 3.95 3hlpA1 SER 242 H -0.40 0.11 0.11 -0.55 8.46 7.73 3hlpA1 SER 242 HA -0.78 0.26 0.45 -0.75 4.49 3.67 3hlpA1 SER 242 HB2 -0.18 0.04 -0.13 -0.04 3.95 3.64 3hlpA1 SER 242 HB3 -0.18 0.05 0.07 -0.04 3.93 3.82 3hlpA1 ILE 243 H -0.20 0.40 0.09 -0.55 8.25 7.99 3hlpA1 ILE 243 HA -0.16 0.05 0.30 -0.75 4.18 3.61 3hlpA1 ILE 243 HB -0.03 -0.05 -0.14 -0.04 1.89 1.63 3hlpA1 ILE 243 HG12 -0.07 0.03 -0.09 -0.04 1.49 1.31 3hlpA1 ILE 243 HG13 -0.10 0.18 -0.13 -0.04 1.21 1.12 3hlpA1 ILE 243 HG23 -0.03 0.07 -0.07 -0.04 0.93 0.85 3hlpA1 ILE 243 HD13 0.01 -0.06 -0.14 -0.04 0.88 0.65 3hlpA1 ILE 244 H -0.07 0.46 0.02 -0.55 8.25 8.11 3hlpA1 ILE 244 HA 0.00 0.20 -0.10 -0.75 4.18 3.53 3hlpA1 ILE 244 HB -0.00 0.03 -0.03 -0.04 1.89 1.84 3hlpA1 ILE 244 HG12 -0.01 0.00 -0.24 -0.04 1.49 1.21 3hlpA1 ILE 244 HG13 0.03 -0.06 -0.13 -0.04 1.21 1.01 3hlpA1 ILE 244 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.73 3hlpA1 ILE 244 HD13 -0.00 0.01 -0.36 -0.04 0.88 0.48 3hlpA1 THR 245 H -0.10 0.05 -0.37 -0.55 8.28 7.31 3hlpA1 THR 245 HA -0.05 0.14 0.50 -0.75 4.39 4.22 3hlpA1 THR 245 HB -0.07 0.04 0.05 -0.04 4.32 4.30 3hlpA1 THR 245 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.09 3hlpA1 THR 246 H -0.14 0.29 -0.41 -0.55 8.28 7.48 3hlpA1 THR 246 HA -0.12 0.14 0.34 -0.75 4.39 4.00 3hlpA1 THR 246 HB -0.17 0.02 -0.22 -0.04 4.32 3.92 3hlpA1 THR 246 HG23 -0.12 -0.01 -0.26 -0.04 1.22 0.78 3hlpA1 ILE 247 H -0.17 0.43 -0.03 -0.55 8.25 7.93 3hlpA1 ILE 247 HA -0.20 0.18 0.82 -0.75 4.18 4.23 3hlpA1 ILE 247 HB -0.29 0.02 -0.19 -0.04 1.89 1.39 3hlpA1 ILE 247 HG12 -0.63 -0.06 -0.09 -0.04 1.49 0.67 3hlpA1 ILE 247 HG13 -1.32 -0.01 -0.23 -0.04 1.21 -0.39 3hlpA1 ILE 247 HG23 -0.45 -0.02 0.00 -0.04 0.93 0.42 3hlpA1 ILE 247 HD13 -0.19 0.01 0.02 -0.04 0.88 0.67 3hlpA1 TYR 248 H -0.23 0.37 0.14 -0.55 8.29 8.01 3hlpA1 TYR 248 HA -0.03 0.10 0.34 -0.75 4.56 4.22 3hlpA1 TYR 248 HB2 -0.01 0.03 0.07 -0.04 3.06 3.11 3hlpA1 TYR 248 HB3 -0.02 0.14 0.14 -0.04 2.98 3.20 3hlpA1 TYR 248 HD2 -0.02 0.05 -0.38 -0.04 7.15 6.75 3hlpA1 TYR 248 HE2 -0.03 -0.04 -0.11 -0.04 6.85 6.63 3hlpA1 GLN 249 H 0.12 0.10 0.11 -0.55 8.47 8.26 3hlpA1 GLN 249 HA 0.09 0.20 0.70 -0.75 4.36 4.59 3hlpA1 GLN 249 HB2 0.04 -0.02 0.06 -0.04 2.15 2.20 3hlpA1 GLN 249 HB3 0.04 -0.09 0.05 -0.04 2.02 1.98 3hlpA1 GLN 249 HG2 0.06 0.09 -0.36 -0.04 2.40 2.15 3hlpA1 GLN 249 HG3 0.06 0.13 -0.02 -0.04 2.39 2.52 3hlpA1 GLN 249 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.85 3hlpA1 GLN 249 HE22 0.02 -0.04 -0.12 -0.04 7.69 7.51 3hlpA1 ALA 250 H 0.13 0.50 0.08 -0.55 8.40 8.57 3hlpA1 ALA 250 HA 0.07 0.30 0.80 -0.75 4.34 4.76 3hlpA1 ALA 250 HB3 0.25 -0.02 -0.08 -0.04 1.41 1.52 3hlpA1 SER 251 H 0.07 0.46 -0.04 -0.55 8.46 8.40 3hlpA1 SER 251 HA 0.17 -0.01 0.78 -0.75 4.49 4.68 3hlpA1 SER 251 HB2 -0.01 0.18 0.05 -0.04 3.95 4.13 3hlpA1 SER 251 HB3 0.06 0.21 -0.22 -0.04 3.93 3.94 3hlpA1 GLY 252 H 0.04 0.48 0.06 -0.55 8.43 8.46 3hlpA1 GLY 252 HA2 0.21 0.08 0.15 -0.51 4.01 3.95 3hlpA1 GLY 252 HA3 0.20 0.22 0.17 -0.51 4.01 4.09 3hlpA1 GLY 253 H 0.16 0.07 -0.21 -0.55 8.43 7.90 3hlpA1 GLY 253 HA2 0.08 0.35 0.52 -0.51 4.01 4.45 3hlpA1 GLY 253 HA3 0.06 0.01 0.16 -0.51 4.01 3.73 3hlpA1 SER 254 H -0.37 0.23 0.12 -0.55 8.46 7.89 3hlpA1 SER 254 HA -2.19 0.09 0.17 -0.75 4.49 1.81 3hlpA1 SER 254 HB2 -0.48 0.08 -0.03 -0.04 3.95 3.48 3hlpA1 SER 254 HB3 -0.89 0.05 0.09 -0.04 3.93 3.13 3hlpA1 ILE 255 H -0.08 0.11 -0.11 -0.55 8.25 7.62 3hlpA1 ILE 255 HA -0.17 0.16 0.29 -0.75 4.18 3.71 3hlpA1 ILE 255 HB 0.03 0.13 -0.14 -0.04 1.89 1.86 3hlpA1 ILE 255 HG12 0.03 -0.06 -0.14 -0.04 1.49 1.29 3hlpA1 ILE 255 HG13 0.00 -0.07 -0.32 -0.04 1.21 0.78 3hlpA1 ILE 255 HG23 0.30 0.01 -0.26 -0.04 0.93 0.94 3hlpA1 ILE 255 HD13 -0.01 0.04 -0.32 -0.04 0.88 0.55 3hlpA1 ASP 256 H 0.04 0.04 -0.41 -0.55 8.40 7.52 3hlpA1 ASP 256 HA 0.28 0.10 0.57 -0.75 4.63 4.83 3hlpA1 ASP 256 HB2 0.25 0.14 0.06 -0.04 2.71 3.11 3hlpA1 ASP 256 HB3 0.54 0.04 0.00 -0.04 2.70 3.25 3hlpA1 TRP 257 H 0.16 0.42 -0.21 -0.55 7.97 7.79 3hlpA1 TRP 257 HA 0.04 0.10 0.37 -0.75 4.62 4.38 3hlpA1 TRP 257 HB2 0.16 -0.13 -0.20 -0.04 3.23 3.01 3hlpA1 TRP 257 HB3 -0.19 0.12 0.06 -0.04 3.23 3.18 3hlpA1 TRP 257 HD1 0.10 0.13 -0.09 -0.04 7.22 7.33 3hlpA1 TRP 257 HE1 0.05 0.05 -0.04 -0.04 10.20 10.21 3hlpA1 TRP 257 HE3 -0.53 0.05 -0.11 -0.04 7.59 6.96 3hlpA1 TRP 257 HZ2 0.02 0.07 -0.03 -0.04 7.44 7.46 3hlpA1 TRP 257 HZ3 -0.22 0.00 -0.12 -0.04 7.13 6.75 3hlpA1 TRP 257 HH2 -0.02 0.08 -0.04 -0.04 7.19 7.17 3hlpA1 SER 258 H -0.20 0.52 -0.03 -0.55 8.46 8.20 3hlpA1 SER 258 HA -1.03 0.06 0.17 -0.75 4.49 2.95 3hlpA1 SER 258 HB2 -0.54 0.04 -0.07 -0.04 3.95 3.34 3hlpA1 SER 258 HB3 -1.60 -0.04 -0.01 -0.04 3.93 2.24 3hlpA1 TYR 259 H -0.05 0.43 -0.23 -0.55 8.29 7.89 3hlpA1 TYR 259 HA -0.18 0.32 0.40 -0.75 4.56 4.35 3hlpA1 TYR 259 HB2 -0.18 0.06 0.20 -0.04 3.06 3.10 3hlpA1 TYR 259 HB3 -0.10 -0.04 0.15 -0.04 2.98 2.95 3hlpA1 TYR 259 HD2 -0.16 0.11 -0.01 -0.04 7.15 7.06 3hlpA1 TYR 259 HE2 -0.18 0.01 0.04 -0.04 6.85 6.69 3hlpA1 ASN 260 H -0.03 0.38 -0.31 -0.55 8.53 8.03 3hlpA1 ASN 260 HA -0.07 0.02 0.46 -0.75 4.76 4.43 3hlpA1 ASN 260 HB2 -0.08 0.12 0.18 -0.04 2.88 3.06 3hlpA1 ASN 260 HB3 -0.06 -0.03 0.08 -0.04 2.79 2.73 3hlpA1 ASN 260 HD21 0.23 -0.13 -0.01 -0.04 7.03 7.08 3hlpA1 ASN 260 HD22 0.10 -0.01 0.02 -0.04 7.74 7.81 3hlpA1 GLN 261 H -0.52 0.31 -0.47 -0.55 8.47 7.24 3hlpA1 GLN 261 HA -0.32 0.08 0.70 -0.75 4.36 4.06 3hlpA1 GLN 261 HB2 -0.59 0.09 0.02 -0.04 2.15 1.63 3hlpA1 GLN 261 HB3 -0.41 -0.01 0.08 -0.04 2.02 1.64 3hlpA1 GLN 261 HG2 -1.95 0.16 -0.10 -0.04 2.40 0.46 3hlpA1 GLN 261 HG3 -1.67 0.00 -0.07 -0.04 2.39 0.61 3hlpA1 GLN 261 HE21 -0.12 0.00 -0.03 -0.04 6.97 6.77 3hlpA1 GLN 261 HE22 -0.23 0.00 0.01 -0.04 7.69 7.43 3hlpA1 GLY 262 H -0.34 0.41 -0.40 -0.55 8.43 7.54 3hlpA1 GLY 262 HA2 -0.31 -0.02 0.25 -0.51 4.01 3.42 3hlpA1 GLY 262 HA3 -0.18 0.14 0.69 -0.51 4.01 4.15 3hlpA1 ILE 263 H -0.24 0.38 -0.04 -0.55 8.25 7.79 3hlpA1 ILE 263 HA 0.01 0.22 0.66 -0.75 4.18 4.31 3hlpA1 ILE 263 HB -0.05 -0.12 -0.21 -0.04 1.89 1.46 3hlpA1 ILE 263 HG12 0.11 0.28 -0.22 -0.04 1.49 1.61 3hlpA1 ILE 263 HG13 -0.13 0.02 -0.24 -0.04 1.21 0.82 3hlpA1 ILE 263 HG23 0.29 -0.02 -0.70 -0.04 0.93 0.46 3hlpA1 ILE 263 HD13 0.02 -0.05 -0.15 -0.04 0.88 0.66 3hlpA1 LYS 264 H -0.05 0.30 0.12 -0.55 8.42 8.24 3hlpA1 LYS 264 HA -0.16 0.00 0.11 -0.75 4.32 3.52 3hlpA1 LYS 264 HB2 -0.23 0.05 0.09 -0.04 1.87 1.75 3hlpA1 LYS 264 HB3 -0.43 0.09 0.17 -0.04 1.79 1.58 3hlpA1 LYS 264 HG2 -1.02 0.01 -0.21 -0.04 1.46 0.20 3hlpA1 LYS 264 HG3 -0.21 -0.10 0.03 -0.04 1.46 1.13 3hlpA1 LYS 264 HD2 -0.20 -0.10 0.00 -0.04 1.69 1.35 3hlpA1 LYS 264 HD3 -0.18 0.01 0.02 -0.04 1.68 1.49 3hlpA1 LYS 264 HE2 -0.12 0.07 0.03 -0.04 2.99 2.93 3hlpA1 LYS 264 HE3 -0.69 0.04 -0.02 -0.04 2.99 2.28 3hlpA1 TYR 265 H 0.14 0.45 -0.01 -0.55 8.29 8.32 3hlpA1 TYR 265 HA 0.11 0.07 0.51 -0.75 4.56 4.50 3hlpA1 TYR 265 HB2 0.26 0.06 0.28 -0.04 3.06 3.63 3hlpA1 TYR 265 HB3 0.43 -0.04 0.08 -0.04 2.98 3.41 3hlpA1 TYR 265 HD2 0.23 0.12 0.01 -0.04 7.15 7.47 3hlpA1 TYR 265 HE2 0.10 0.01 -0.04 -0.04 6.85 6.88 3hlpA1 SER 266 H -0.17 0.50 0.12 -0.55 8.46 8.35 3hlpA1 SER 266 HA 0.30 0.27 0.92 -0.75 4.49 5.23 3hlpA1 SER 266 HB2 0.01 0.03 0.18 -0.04 3.95 4.13 3hlpA1 SER 266 HB3 0.05 -0.17 0.09 -0.04 3.93 3.85 3hlpA1 PHE 267 H 0.44 0.55 0.40 -0.55 8.34 9.18 3hlpA1 PHE 267 HA 0.12 0.30 1.09 -0.75 4.62 5.37 3hlpA1 PHE 267 HB2 0.21 -0.06 -0.04 -0.04 3.15 3.23 3hlpA1 PHE 267 HB3 -0.02 0.01 -0.08 -0.04 3.06 2.93 3hlpA1 PHE 267 HD2 0.16 0.04 -0.34 -0.04 7.28 7.10 3hlpA1 PHE 267 HE2 0.19 0.04 -0.10 -0.04 7.38 7.47 3hlpA1 PHE 267 HZ 0.05 -0.02 -0.01 -0.04 7.32 7.29 3hlpA1 THR 268 H 0.18 0.68 0.33 -0.55 8.28 8.92 3hlpA1 THR 268 HA 0.35 0.25 1.15 -0.75 4.39 5.38 3hlpA1 THR 268 HB 0.07 -0.02 0.07 -0.04 4.32 4.39 3hlpA1 THR 268 HG23 0.10 0.01 -0.25 -0.04 1.22 1.04 3hlpA1 PHE 269 H 0.56 0.55 0.34 -0.55 8.34 9.23 3hlpA1 PHE 269 HA 0.24 0.29 0.99 -0.75 4.62 5.39 3hlpA1 PHE 269 HB2 0.22 -0.07 0.19 -0.04 3.15 3.45 3hlpA1 PHE 269 HB3 0.26 -0.00 -0.06 -0.04 3.06 3.21 3hlpA1 PHE 269 HD2 0.20 -0.00 -0.11 -0.04 7.28 7.33 3hlpA1 PHE 269 HE2 0.01 0.02 -0.12 -0.04 7.38 7.24 3hlpA1 PHE 269 HZ -0.06 0.06 -0.37 -0.04 7.32 6.91 3hlpA1 GLU 270 H 0.22 0.80 0.23 -0.55 8.60 9.30 3hlpA1 GLU 270 HA 0.24 0.09 0.57 -0.75 4.29 4.44 3hlpA1 GLU 270 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 3hlpA1 GLU 270 HB3 -0.00 -0.03 -0.41 -0.04 1.99 1.51 3hlpA1 GLU 270 HG2 0.05 -0.03 -0.38 -0.04 2.34 1.94 3hlpA1 GLU 270 HG3 -0.06 0.06 -0.22 -0.04 2.34 2.08 3hlpA1 LEU 271 H 0.23 0.73 0.27 -0.55 8.37 9.06 3hlpA1 LEU 271 HA 0.34 0.12 0.38 -0.75 4.35 4.44 3hlpA1 LEU 271 HB2 0.18 0.01 0.12 -0.04 1.64 1.91 3hlpA1 LEU 271 HB3 0.19 -0.11 0.18 -0.04 1.64 1.86 3hlpA1 LEU 271 HG 0.22 0.23 0.07 -0.04 1.64 2.12 3hlpA1 LEU 271 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 3hlpA1 LEU 271 HD23 0.28 -0.01 -0.11 -0.04 0.89 1.01 3hlpA1 ARG 272 H 0.17 0.11 0.16 -0.55 8.46 8.35 3hlpA1 ARG 272 HA 0.06 0.07 0.44 -0.75 4.34 4.15 3hlpA1 ARG 272 HB2 0.09 -0.00 0.05 -0.04 1.90 2.00 3hlpA1 ARG 272 HB3 0.07 -0.05 0.08 -0.04 1.80 1.86 3hlpA1 ARG 272 HG2 0.13 0.05 0.04 -0.04 1.67 1.85 3hlpA1 ARG 272 HG3 0.15 -0.00 0.10 -0.04 1.67 1.88 3hlpA1 ARG 272 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 3hlpA1 ARG 272 HD3 0.05 -0.02 0.01 -0.04 3.22 3.23 3hlpA1 ASP 273 H -0.01 0.02 0.07 -0.55 8.40 7.93 3hlpA1 ASP 273 HA 0.04 0.13 0.37 -0.75 4.63 4.41 3hlpA1 ASP 273 HB2 0.00 0.01 0.24 -0.04 2.71 2.92 3hlpA1 ASP 273 HB3 0.05 0.13 0.11 -0.04 2.70 2.95 3hlpA1 THR 274 H -0.02 0.09 0.15 -0.55 8.28 7.95 3hlpA1 THR 274 HA 0.10 0.31 0.93 -0.75 4.39 4.98 3hlpA1 THR 274 HB 0.01 0.11 0.18 -0.04 4.32 4.58 3hlpA1 THR 274 HG23 -0.02 0.06 -0.07 -0.04 1.22 1.15 3hlpA1 GLY 275 H -0.19 -0.20 -0.03 -0.55 8.43 7.47 3hlpA1 GLY 275 HA2 -0.55 0.01 0.19 -0.51 4.01 3.16 3hlpA1 GLY 275 HA3 -0.08 0.37 0.87 -0.51 4.01 4.65 3hlpA1 ARG 276 H -0.17 -0.03 0.08 -0.55 8.46 7.79 3hlpA1 ARG 276 HA -0.25 0.17 0.34 -0.75 4.34 3.84 3hlpA1 ARG 276 HB2 -0.19 0.04 0.12 -0.04 1.90 1.83 3hlpA1 ARG 276 HB3 -0.29 -0.14 0.15 -0.04 1.80 1.49 3hlpA1 ARG 276 HG2 -0.89 0.05 -0.17 -0.04 1.67 0.62 3hlpA1 ARG 276 HG3 -0.32 0.05 0.04 -0.04 1.67 1.39 3hlpA1 ARG 276 HD2 -0.17 0.02 0.01 -0.04 3.22 3.04 3hlpA1 ARG 276 HD3 -0.29 -0.05 -0.01 -0.04 3.22 2.84 3hlpA1 TYR 277 H -0.16 -0.14 -0.04 -0.55 8.29 7.40 3hlpA1 TYR 277 HA -0.12 0.31 0.84 -0.75 4.56 4.83 3hlpA1 TYR 277 HB2 -0.09 -0.11 -0.10 -0.04 3.06 2.71 3hlpA1 TYR 277 HB3 -0.08 0.26 -0.28 -0.04 2.98 2.84 3hlpA1 TYR 277 HD2 -0.05 -0.02 0.02 -0.04 7.15 7.06 3hlpA1 TYR 277 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.79 3hlpA1 GLY 278 H -0.39 -0.25 -0.20 -0.55 8.43 7.05 3hlpA1 GLY 278 HA2 -1.89 -0.00 0.18 -0.51 4.01 1.78 3hlpA1 GLY 278 HA3 -0.80 0.14 0.26 -0.51 4.01 3.10 3hlpA1 PHE 279 H -0.31 0.19 0.16 -0.55 8.34 7.82 3hlpA1 PHE 279 HA 0.09 0.02 0.48 -0.75 4.62 4.46 3hlpA1 PHE 279 HB2 -0.04 0.04 0.04 -0.04 3.15 3.14 3hlpA1 PHE 279 HB3 -0.03 0.18 0.06 -0.04 3.06 3.23 3hlpA1 PHE 279 HD2 0.12 -0.01 -0.05 -0.04 7.28 7.30 3hlpA1 PHE 279 HE2 0.14 0.14 0.01 -0.04 7.38 7.63 3hlpA1 PHE 279 HZ 0.03 0.03 0.01 -0.04 7.32 7.35 3hlpA1 LEU 280 H 0.00 0.41 -0.22 -0.55 8.37 8.01 3hlpA1 LEU 280 HA -0.12 0.16 0.67 -0.75 4.35 4.31 3hlpA1 LEU 280 HB2 0.02 0.09 0.17 -0.04 1.64 1.87 3hlpA1 LEU 280 HB3 -0.07 -0.02 0.11 -0.04 1.64 1.63 3hlpA1 LEU 280 HG -0.01 -0.08 -0.01 -0.04 1.64 1.51 3hlpA1 LEU 280 HD13 -0.04 0.00 0.02 -0.04 0.93 0.87 3hlpA1 LEU 280 HD23 -0.23 0.02 -0.10 -0.04 0.89 0.53 3hlpA1 LEU 281 H 0.05 0.27 -0.56 -0.55 8.37 7.59 3hlpA1 LEU 281 HA 0.01 0.01 0.25 -0.75 4.35 3.85 3hlpA1 LEU 281 HB2 0.10 0.09 -0.07 -0.04 1.64 1.72 3hlpA1 LEU 281 HB3 0.20 -0.05 -0.05 -0.04 1.64 1.70 3hlpA1 LEU 281 HG 0.05 0.11 -0.13 -0.04 1.64 1.63 3hlpA1 LEU 281 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.79 3hlpA1 LEU 281 HD23 0.10 0.02 -0.15 -0.04 0.89 0.81 3hlpA1 PRO 282 HA -0.02 0.10 0.44 -0.51 4.44 4.45 3hlpA1 PRO 282 HB2 -0.15 -0.09 0.01 -0.04 2.28 2.00 3hlpA1 PRO 282 HB3 -0.18 0.06 0.12 -0.04 2.02 1.97 3hlpA1 PRO 282 HG2 -0.65 0.03 0.07 -0.04 2.03 1.45 3hlpA1 PRO 282 HG3 -0.85 0.13 0.10 -0.04 2.03 1.37 3hlpA1 PRO 282 HD2 -0.21 0.01 0.15 -0.04 3.68 3.59 3hlpA1 PRO 282 HD3 -0.63 0.18 0.22 -0.04 3.65 3.38 3hlpA1 ALA 283 H 0.07 0.19 0.18 -0.55 8.40 8.29 3hlpA1 ALA 283 HA -0.38 0.07 0.34 -0.75 4.34 3.61 3hlpA1 ALA 283 HB3 -0.13 0.07 0.14 -0.04 1.41 1.45 3hlpA1 SER 284 H -0.07 0.05 -0.28 -0.55 8.46 7.61 3hlpA1 SER 284 HA -0.07 0.14 0.46 -0.75 4.49 4.26 3hlpA1 SER 284 HB2 -0.05 0.05 0.10 -0.04 3.95 4.01 3hlpA1 SER 284 HB3 -0.05 0.01 0.09 -0.04 3.93 3.94 3hlpA1 GLN 285 H -0.07 0.52 -0.51 -0.55 8.47 7.86 3hlpA1 GLN 285 HA -0.10 0.19 0.83 -0.75 4.36 4.53 3hlpA1 GLN 285 HB2 -0.02 0.16 -0.02 -0.04 2.15 2.23 3hlpA1 GLN 285 HB3 -0.03 -0.09 0.07 -0.04 2.02 1.94 3hlpA1 GLN 285 HG2 -0.06 0.06 -0.09 -0.04 2.40 2.28 3hlpA1 GLN 285 HG3 -0.06 -0.04 -0.12 -0.04 2.39 2.12 3hlpA1 GLN 285 HE21 0.14 -0.09 -0.00 -0.04 6.97 6.99 3hlpA1 GLN 285 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 3hlpA1 ILE 286 H -0.12 0.53 -0.20 -0.55 8.25 7.91 3hlpA1 ILE 286 HA -0.06 -0.02 0.29 -0.75 4.18 3.63 3hlpA1 ILE 286 HB -0.14 0.07 0.15 -0.04 1.89 1.93 3hlpA1 ILE 286 HG12 -0.24 -0.09 -0.07 -0.04 1.49 1.06 3hlpA1 ILE 286 HG13 -0.32 -0.02 0.04 -0.04 1.21 0.87 3hlpA1 ILE 286 HG23 -0.05 0.01 -0.17 -0.04 0.93 0.67 3hlpA1 ILE 286 HD13 -0.88 0.03 -0.31 -0.04 0.88 -0.33 3hlpA1 ILE 287 H -0.10 0.19 -0.10 -0.55 8.25 7.68 3hlpA1 ILE 287 HA -0.39 0.06 0.38 -0.75 4.18 3.48 3hlpA1 ILE 287 HB -0.03 0.05 0.06 -0.04 1.89 1.93 3hlpA1 ILE 287 HG12 0.14 0.01 -0.08 -0.04 1.49 1.53 3hlpA1 ILE 287 HG13 0.05 0.05 -0.17 -0.04 1.21 1.10 3hlpA1 ILE 287 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 3hlpA1 ILE 287 HD13 0.20 -0.02 -0.11 -0.04 0.88 0.91 3hlpA1 PRO 288 HA -0.04 0.06 0.45 -0.51 4.44 4.40 3hlpA1 PRO 288 HB2 -0.29 0.03 0.03 -0.04 2.28 2.01 3hlpA1 PRO 288 HB3 -0.92 0.04 0.07 -0.04 2.02 1.17 3hlpA1 PRO 288 HG2 -0.23 0.12 0.10 -0.04 2.03 1.98 3hlpA1 PRO 288 HG3 -0.24 0.04 0.05 -0.04 2.03 1.83 3hlpA1 PRO 288 HD2 -0.14 0.01 -0.39 -0.04 3.68 3.11 3hlpA1 PRO 288 HD3 -0.11 0.07 0.04 -0.04 3.65 3.60 3hlpA1 THR 289 H -0.13 0.64 -0.24 -0.55 8.28 8.00 3hlpA1 THR 289 HA 0.01 -0.03 0.44 -0.75 4.39 4.06 3hlpA1 THR 289 HB -0.05 0.16 0.16 -0.04 4.32 4.55 3hlpA1 THR 289 HG23 0.06 -0.05 -0.06 -0.04 1.22 1.13 3hlpA1 ALA 290 H -0.30 0.69 -0.03 -0.55 8.40 8.21 3hlpA1 ALA 290 HA -0.18 -0.05 0.43 -0.75 4.34 3.79 3hlpA1 ALA 290 HB3 -0.73 0.02 0.12 -0.04 1.41 0.78 3hlpA1 GLN 291 H -0.57 0.67 -0.10 -0.55 8.47 7.93 3hlpA1 GLN 291 HA -0.42 0.01 0.35 -0.75 4.36 3.55 3hlpA1 GLN 291 HB2 0.04 0.07 0.15 -0.04 2.15 2.37 3hlpA1 GLN 291 HB3 0.05 -0.02 -0.02 -0.04 2.02 1.99 3hlpA1 GLN 291 HG2 0.14 -0.03 -0.00 -0.04 2.40 2.47 3hlpA1 GLN 291 HG3 -0.56 0.09 0.04 -0.04 2.39 1.92 3hlpA1 GLN 291 HE21 0.17 -0.01 -0.06 -0.04 6.97 7.03 3hlpA1 GLN 291 HE22 0.28 -0.00 -0.05 -0.04 7.69 7.88 3hlpA1 GLU 292 H 0.04 0.53 -0.07 -0.55 8.60 8.55 3hlpA1 GLU 292 HA 0.02 0.08 0.48 -0.75 4.29 4.11 3hlpA1 GLU 292 HB2 0.06 0.17 0.18 -0.04 2.09 2.47 3hlpA1 GLU 292 HB3 0.21 -0.01 0.17 -0.04 1.99 2.32 3hlpA1 GLU 292 HG2 0.08 0.19 0.24 -0.04 2.34 2.80 3hlpA1 GLU 292 HG3 0.07 -0.06 -0.09 -0.04 2.34 2.22 3hlpA1 THR 293 H 0.05 0.58 -0.14 -0.55 8.28 8.22 3hlpA1 THR 293 HA 0.02 -0.02 0.34 -0.75 4.39 3.98 3hlpA1 THR 293 HB 0.16 0.10 0.13 -0.04 4.32 4.67 3hlpA1 THR 293 HG23 -0.10 -0.04 -0.07 -0.04 1.22 0.98 3hlpA1 TRP 294 H 0.34 0.70 -0.16 -0.55 7.97 8.31 3hlpA1 TRP 294 HA -0.26 -0.06 0.40 -0.75 4.62 3.94 3hlpA1 TRP 294 HB2 0.23 0.01 0.08 -0.04 3.23 3.52 3hlpA1 TRP 294 HB3 0.11 0.21 0.13 -0.04 3.23 3.64 3hlpA1 TRP 294 HD1 0.12 0.04 -0.08 -0.04 7.22 7.26 3hlpA1 TRP 294 HE1 -0.15 -0.01 -0.08 -0.04 10.20 9.92 3hlpA1 TRP 294 HE3 -0.80 -0.02 0.02 -0.04 7.59 6.75 3hlpA1 TRP 294 HZ2 -0.66 -0.01 -0.07 -0.04 7.44 6.66 3hlpA1 TRP 294 HZ3 -0.19 0.01 -0.12 -0.04 7.13 6.78 3hlpA1 TRP 294 HH2 -0.24 0.05 -0.09 -0.04 7.19 6.87 3hlpA1 LEU 295 H 0.01 0.44 -0.28 -0.55 8.37 8.00 3hlpA1 LEU 295 HA -0.42 -0.02 0.37 -0.75 4.35 3.52 3hlpA1 LEU 295 HB2 -0.08 0.19 0.03 -0.04 1.64 1.74 3hlpA1 LEU 295 HB3 -0.13 -0.06 -0.13 -0.04 1.64 1.27 3hlpA1 LEU 295 HG -0.00 0.16 0.07 -0.04 1.64 1.83 3hlpA1 LEU 295 HD13 -0.06 -0.00 0.00 -0.04 0.93 0.83 3hlpA1 LEU 295 HD23 -0.11 -0.03 -0.03 -0.04 0.89 0.67 3hlpA1 GLY 296 H -0.07 0.42 -0.17 -0.55 8.43 8.07 3hlpA1 GLY 296 HA2 -0.06 0.08 0.51 -0.51 4.01 4.04 3hlpA1 GLY 296 HA3 0.09 0.02 0.28 -0.51 4.01 3.89 3hlpA1 VAL 297 H -0.11 0.66 -0.04 -0.55 8.24 8.20 3hlpA1 VAL 297 HA 0.09 -0.02 0.39 -0.75 4.13 3.84 3hlpA1 VAL 297 HB -0.01 0.09 0.12 -0.04 2.12 2.28 3hlpA1 VAL 297 HG13 0.17 -0.01 -0.17 -0.04 0.97 0.92 3hlpA1 VAL 297 HG23 -0.15 0.00 -0.06 -0.04 0.95 0.70 3hlpA1 LEU 298 H -0.80 0.83 -0.07 -0.55 8.37 7.79 3hlpA1 LEU 298 HA -0.56 -0.01 0.34 -0.75 4.35 3.37 3hlpA1 LEU 298 HB2 -2.25 0.01 0.05 -0.04 1.64 -0.59 3hlpA1 LEU 298 HB3 -0.84 0.12 0.09 -0.04 1.64 0.98 3hlpA1 LEU 298 HG -0.31 0.00 -0.22 -0.04 1.64 1.07 3hlpA1 LEU 298 HD13 -0.10 -0.03 -0.07 -0.04 0.93 0.69 3hlpA1 LEU 298 HD23 -0.32 -0.02 -0.07 -0.04 0.89 0.44 3hlpA1 THR 299 H -0.26 0.49 -0.31 -0.55 8.28 7.65 3hlpA1 THR 299 HA -0.10 -0.00 0.38 -0.75 4.39 3.91 3hlpA1 THR 299 HB -0.10 0.14 0.16 -0.04 4.32 4.48 3hlpA1 THR 299 HG23 0.03 -0.03 -0.24 -0.04 1.22 0.94 3hlpA1 ILE 300 H -0.08 0.46 -0.16 -0.55 8.25 7.93 3hlpA1 ILE 300 HA -0.07 0.01 0.47 -0.75 4.18 3.84 3hlpA1 ILE 300 HB 0.03 0.11 0.11 -0.04 1.89 2.10 3hlpA1 ILE 300 HG12 -0.55 -0.05 -0.09 -0.04 1.49 0.76 3hlpA1 ILE 300 HG13 -0.17 0.16 0.04 -0.04 1.21 1.19 3hlpA1 ILE 300 HG23 0.11 -0.02 -0.16 -0.04 0.93 0.82 3hlpA1 ILE 300 HD13 -0.26 -0.03 -0.13 -0.04 0.88 0.42 3hlpA1 MET 301 H -0.04 0.61 -0.11 -0.55 8.47 8.38 3hlpA1 MET 301 HA 0.01 -0.02 0.37 -0.75 4.52 4.12 3hlpA1 MET 301 HB2 -0.06 0.13 0.11 -0.04 2.15 2.28 3hlpA1 MET 301 HB3 0.01 -0.01 -0.07 -0.04 2.03 1.92 3hlpA1 MET 301 HG2 0.10 -0.05 -0.05 -0.04 2.63 2.58 3hlpA1 MET 301 HG3 0.05 0.14 -0.03 -0.04 2.56 2.68 3hlpA1 MET 301 HE3 0.19 -0.02 -0.13 -0.04 2.10 2.11 3hlpA1 GLU 302 H -0.08 0.60 -0.24 -0.55 8.60 8.33 3hlpA1 GLU 302 HA -0.09 0.04 0.39 -0.75 4.29 3.87 3hlpA1 GLU 302 HB2 -0.13 0.16 0.14 -0.04 2.09 2.21 3hlpA1 GLU 302 HB3 -0.18 -0.05 -0.02 -0.04 1.99 1.70 3hlpA1 GLU 302 HG2 -0.09 -0.05 -0.03 -0.04 2.34 2.13 3hlpA1 GLU 302 HG3 -0.11 0.15 -0.02 -0.04 2.34 2.32 3hlpA1 HIS 303 H 0.03 0.40 -0.24 -0.55 8.41 8.05 3hlpA1 HIS 303 HA -0.10 0.02 0.41 -0.75 4.63 4.21 3hlpA1 HIS 303 HB2 -0.18 0.12 0.17 -0.04 3.26 3.34 3hlpA1 HIS 303 HB3 -0.16 -0.08 -0.00 -0.04 3.20 2.92 3hlpA1 HIS 303 HD2 -0.01 -0.03 -0.01 -0.04 6.97 6.88 3hlpA1 HIS 303 HE1 -0.08 -0.05 -0.05 -0.04 7.75 7.52 3hlpA1 THR 304 H -0.17 0.37 -0.23 -0.55 8.28 7.70 3hlpA1 THR 304 HA -0.51 -0.01 0.43 -0.75 4.39 3.55 3hlpA1 THR 304 HB -0.05 0.11 0.01 -0.04 4.32 4.35 3hlpA1 THR 304 HG23 0.10 -0.03 -0.12 -0.04 1.22 1.13 3hlpA1 VAL 305 H -0.08 0.46 -0.35 -0.55 8.24 7.72 3hlpA1 VAL 305 HA -0.06 0.14 0.10 -0.75 4.13 3.55 3hlpA1 VAL 305 HB -0.03 -0.08 -0.01 -0.04 2.12 1.95 3hlpA1 VAL 305 HG13 -0.04 0.05 -0.32 -0.04 0.97 0.61 3hlpA1 VAL 305 HG23 0.00 0.06 0.10 -0.04 0.95 1.08