============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TRP 5 1.040 1.574 -9.874 13.501 -99.200 -91.000 TRP6 5 1.020 0.993 -8.319 11.827 -99.200 -91.000 TYR 12 0.840 7.563 -9.223 23.633 -99.200 -91.000 PHE 22 1.000 -1.380 -25.552 19.468 -99.200 -91.000 HIS 34 0.900 7.964 -7.465 20.161 -99.200 -91.000 PHE 42 1.000 -5.875 -8.465 11.181 -99.200 -91.000 PHE 56 1.000 -3.460 -12.753 21.842 -99.200 -91.000 TRP 57 1.040 -5.460 -2.635 19.639 -99.200 -91.000 TRP6 57 1.020 -3.192 -2.075 19.467 -99.200 -91.000 HIS 59 0.900 -13.486 -3.662 24.046 -99.200 -91.000 PHE 62 1.000 -9.725 -7.541 17.971 -99.200 -91.000 TYR 65 0.840 -8.648 -4.815 13.172 -99.200 -91.000 PHE 80 1.000 -13.403 -20.957 25.948 -99.200 -91.000 TYR 85 0.840 -15.400 -12.756 35.606 -99.200 -91.000 PHE 87 1.000 -16.757 -7.431 32.478 -99.200 -91.000 TRP 89 1.040 -17.962 -14.979 26.483 -99.200 -91.000 TRP6 89 1.020 -16.482 -15.719 24.792 -99.200 -91.000 TYR 94 0.840 -18.896 -5.320 13.817 -99.200 -91.000 TYR 101 0.840 -11.958 -17.901 21.254 -99.200 -91.000 TYR 112 0.840 0.870 5.519 46.224 -99.200 -91.000 TRP 124 1.040 -6.733 14.321 37.352 -99.200 -91.000 TRP6 124 1.020 -4.759 14.136 36.039 -99.200 -91.000 PHE 144 1.000 -0.624 11.829 32.055 -99.200 -91.000 TYR 150 0.840 -5.620 3.188 27.337 -99.200 -91.000 PHE 151 1.000 -1.101 5.813 28.325 -99.200 -91.000 TRP 153 1.040 -11.897 9.044 27.213 -99.200 -91.000 TRP6 153 1.020 -12.832 10.672 25.803 -99.200 -91.000 TYR 162 0.840 -21.262 12.350 25.070 -99.200 -91.000 PHE 164 1.000 -18.240 7.607 18.203 -99.200 -91.000 TYR 166 0.840 -24.523 1.733 25.422 -99.200 -91.000 TYR 171 0.840 -21.639 2.400 22.241 -99.200 -91.000 PHE 189 1.000 -5.869 20.429 36.507 -99.200 -91.000 HIS 198 0.900 2.849 22.653 37.958 -99.200 -91.000 TYR 205 0.840 4.387 2.691 28.015 -99.200 -91.000 PHE 212 1.000 6.270 5.315 39.517 -99.200 -91.000 TRP 225 1.040 0.684 -1.797 29.851 -99.200 -91.000 TRP6 225 1.020 -1.637 -1.371 29.737 -99.200 -91.000 TRP 227 1.040 0.753 -2.745 37.758 -99.200 -91.000 TRP6 227 1.020 -1.118 -4.146 38.205 -99.200 -91.000 TYR 237 0.840 4.424 -1.281 42.028 -99.200 -91.000 PHE 245 1.000 -11.147 18.739 35.753 -99.200 -91.000 PHE 253 1.000 -13.755 5.453 25.813 -99.200 -91.000 PHE 274 1.000 -1.855 -20.059 21.506 -99.200 -91.000 TYR 278 0.840 -2.678 -26.235 24.220 -99.200 -91.000 TYR 302 0.840 -4.423 -16.739 36.569 -99.200 -91.000 PHE 334 1.000 -12.981 9.038 21.175 -99.200 -91.000 TRP 335 1.040 -9.348 5.112 20.445 -99.200 -91.000 TRP6 335 1.020 -9.135 6.014 22.635 -99.200 -91.000 TYR 336 0.840 -5.956 7.029 13.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hstA1 LYS 14 HA -0.01 -0.04 0.15 -0.75 4.32 3.67 3hstA1 LYS 14 HB2 0.01 -0.00 0.06 -0.04 1.87 1.89 3hstA1 LYS 14 HB3 0.02 -0.02 -0.05 -0.04 1.79 1.69 3hstA1 LYS 14 HG2 0.01 0.02 0.00 -0.04 1.46 1.45 3hstA1 LYS 14 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.34 3hstA1 LYS 14 HD2 -0.01 -0.03 0.13 -0.04 1.69 1.74 3hstA1 LYS 14 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 3hstA1 LYS 14 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 3hstA1 LYS 14 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3hstA1 LEU 15 H -0.02 0.76 0.18 -0.55 8.37 8.74 3hstA1 LEU 15 HA -0.08 0.10 0.94 -0.75 4.35 4.55 3hstA1 LEU 15 HB2 -0.06 0.07 -0.11 -0.04 1.64 1.50 3hstA1 LEU 15 HB3 -0.20 -0.12 0.12 -0.04 1.64 1.40 3hstA1 LEU 15 HG -0.40 -0.06 -0.18 -0.04 1.64 0.96 3hstA1 LEU 15 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 3hstA1 LEU 15 HD23 -0.39 0.00 -0.22 -0.04 0.89 0.24 3hstA1 VAL 16 H -0.08 0.19 0.12 -0.55 8.24 7.93 3hstA1 VAL 16 HA -0.02 0.24 1.06 -0.75 4.13 4.65 3hstA1 VAL 16 HB -0.06 -0.09 0.20 -0.04 2.12 2.12 3hstA1 VAL 16 HG13 0.07 0.03 -0.10 -0.04 0.97 0.93 3hstA1 VAL 16 HG23 0.00 0.03 -0.14 -0.04 0.95 0.80 3hstA1 ILE 17 H 0.02 0.55 0.16 -0.55 8.25 8.44 3hstA1 ILE 17 HA 0.05 0.26 0.96 -0.75 4.18 4.70 3hstA1 ILE 17 HB -0.02 -0.04 -0.02 -0.04 1.89 1.77 3hstA1 ILE 17 HG12 0.03 0.02 -0.15 -0.04 1.49 1.35 3hstA1 ILE 17 HG13 -0.17 -0.08 -0.51 -0.04 1.21 0.41 3hstA1 ILE 17 HG23 0.10 -0.01 -0.26 -0.04 0.93 0.71 3hstA1 ILE 17 HD13 -0.54 0.00 -0.19 -0.04 0.88 0.11 3hstA1 TRP 18 H 0.22 0.59 0.37 -0.55 7.97 8.60 3hstA1 TRP 18 HA 0.03 0.36 1.01 -0.75 4.62 5.26 3hstA1 TRP 18 HB2 0.06 -0.02 0.23 -0.04 3.23 3.47 3hstA1 TRP 18 HB3 0.07 -0.06 0.01 -0.04 3.23 3.22 3hstA1 TRP 18 HD1 0.01 0.16 -0.41 -0.04 7.22 6.94 3hstA1 TRP 18 HE1 -0.01 0.03 -0.12 -0.04 10.20 10.07 3hstA1 TRP 18 HE3 0.07 -0.03 -0.00 -0.04 7.59 7.58 3hstA1 TRP 18 HZ2 -0.01 0.03 -0.08 -0.04 7.44 7.35 3hstA1 TRP 18 HZ3 0.07 -0.04 -0.09 -0.04 7.13 7.03 3hstA1 TRP 18 HH2 -0.00 0.03 -0.09 -0.04 7.19 7.08 3hstA1 ILE 19 H 0.15 0.72 0.39 -0.55 8.25 8.96 3hstA1 ILE 19 HA 0.24 0.13 0.73 -0.75 4.18 4.52 3hstA1 ILE 19 HB -0.18 0.03 -0.19 -0.04 1.89 1.52 3hstA1 ILE 19 HG12 -0.03 0.11 -0.12 -0.04 1.49 1.41 3hstA1 ILE 19 HG13 0.04 -0.05 0.09 -0.04 1.21 1.24 3hstA1 ILE 19 HG23 0.02 0.03 -0.18 -0.04 0.93 0.75 3hstA1 ILE 19 HD13 -0.34 -0.01 -0.16 -0.04 0.88 0.32 3hstA1 ASN 20 H 0.07 0.14 0.14 -0.55 8.53 8.33 3hstA1 ASN 20 HA 0.07 0.08 0.44 -0.75 4.76 4.60 3hstA1 ASN 20 HB2 -0.15 0.06 0.17 -0.04 2.88 2.92 3hstA1 ASN 20 HB3 -0.29 -0.04 0.05 -0.04 2.79 2.47 3hstA1 ASN 20 HD21 -0.26 0.03 0.03 -0.04 7.03 6.79 3hstA1 ASN 20 HD22 -0.54 0.01 -0.00 -0.04 7.74 7.17 3hstA1 GLY 21 H 0.00 0.15 0.20 -0.55 8.43 8.25 3hstA1 GLY 21 HA2 -0.09 0.13 0.40 -0.51 4.01 3.94 3hstA1 GLY 21 HA3 0.04 0.06 0.37 -0.51 4.01 3.97 3hstA1 ASP 22 H -0.19 -0.04 -0.40 -0.55 8.40 7.22 3hstA1 ASP 22 HA -0.07 0.23 0.69 -0.75 4.63 4.72 3hstA1 ASP 22 HB2 -0.35 0.03 0.09 -0.04 2.71 2.43 3hstA1 ASP 22 HB3 -0.41 -0.04 0.01 -0.04 2.70 2.23 3hstA1 LYS 23 H -0.05 0.37 -0.24 -0.55 8.42 7.95 3hstA1 LYS 23 HA -0.05 0.19 0.51 -0.75 4.32 4.23 3hstA1 LYS 23 HB2 -0.06 0.19 -0.04 -0.04 1.87 1.91 3hstA1 LYS 23 HB3 -0.07 -0.06 -0.02 -0.04 1.79 1.60 3hstA1 LYS 23 HG2 -0.31 -0.13 -0.13 -0.04 1.46 0.86 3hstA1 LYS 23 HG3 -0.17 -0.04 -0.07 -0.04 1.46 1.14 3hstA1 LYS 23 HD2 -0.08 0.06 -0.09 -0.04 1.69 1.54 3hstA1 LYS 23 HD3 -0.22 0.11 -0.28 -0.04 1.68 1.24 3hstA1 LYS 23 HE2 -0.36 -0.03 -0.08 -0.04 2.99 2.48 3hstA1 LYS 23 HE3 -0.50 0.03 -0.09 -0.04 2.99 2.38 3hstA1 GLY 24 H -0.05 0.19 0.04 -0.55 8.43 8.07 3hstA1 GLY 24 HA2 -0.18 0.12 0.34 -0.51 4.01 3.79 3hstA1 GLY 24 HA3 -0.07 0.14 0.44 -0.51 4.01 4.01 3hstA1 TYR 25 H -0.36 0.66 0.06 -0.55 8.29 8.09 3hstA1 TYR 25 HA -0.09 0.03 0.24 -0.75 4.56 3.98 3hstA1 TYR 25 HB2 -0.05 0.01 -0.08 -0.04 3.06 2.89 3hstA1 TYR 25 HB3 -0.12 0.03 -0.13 -0.04 2.98 2.72 3hstA1 TYR 25 HD2 -0.18 0.01 -0.18 -0.04 7.15 6.76 3hstA1 TYR 25 HE2 -0.26 0.12 0.05 -0.04 6.85 6.71 3hstA1 ASN 26 H -0.38 0.14 -0.13 -0.55 8.53 7.62 3hstA1 ASN 26 HA 0.07 0.16 0.70 -0.75 4.76 4.93 3hstA1 ASN 26 HB2 -0.12 0.02 0.04 -0.04 2.88 2.78 3hstA1 ASN 26 HB3 -0.01 0.06 -0.04 -0.04 2.79 2.75 3hstA1 ASN 26 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 3hstA1 ASN 26 HD22 -0.16 0.05 0.00 -0.04 7.74 7.59 3hstA1 GLY 27 H -0.07 0.10 -0.08 -0.55 8.43 7.84 3hstA1 GLY 27 HA2 0.01 0.09 0.57 -0.51 4.01 4.17 3hstA1 GLY 27 HA3 -0.01 0.23 0.25 -0.51 4.01 3.97 3hstA1 LEU 28 H -0.01 0.56 -0.16 -0.55 8.37 8.22 3hstA1 LEU 28 HA 0.06 0.04 0.39 -0.75 4.35 4.08 3hstA1 LEU 28 HB2 -0.06 0.05 -0.02 -0.04 1.64 1.56 3hstA1 LEU 28 HB3 0.00 0.11 0.01 -0.04 1.64 1.72 3hstA1 LEU 28 HG 0.03 -0.00 -0.22 -0.04 1.64 1.41 3hstA1 LEU 28 HD13 0.19 -0.01 -0.04 -0.04 0.93 1.02 3hstA1 LEU 28 HD23 -0.48 -0.01 -0.16 -0.04 0.89 0.20 3hstA1 ALA 29 H 0.06 0.35 -0.35 -0.55 8.40 7.91 3hstA1 ALA 29 HA 0.06 0.01 0.51 -0.75 4.34 4.17 3hstA1 ALA 29 HB3 0.07 0.06 0.14 -0.04 1.41 1.63 3hstA1 GLU 30 H 0.05 0.43 -0.16 -0.55 8.60 8.37 3hstA1 GLU 30 HA 0.06 0.03 0.58 -0.75 4.29 4.21 3hstA1 GLU 30 HB2 0.04 0.21 0.20 -0.04 2.09 2.50 3hstA1 GLU 30 HB3 0.04 -0.04 0.01 -0.04 1.99 1.96 3hstA1 GLU 30 HG2 0.03 -0.04 0.07 -0.04 2.34 2.36 3hstA1 GLU 30 HG3 0.03 0.17 0.12 -0.04 2.34 2.62 3hstA1 VAL 31 H 0.09 0.46 -0.21 -0.55 8.24 8.03 3hstA1 VAL 31 HA 0.11 0.03 0.54 -0.75 4.13 4.06 3hstA1 VAL 31 HB 0.15 0.16 0.11 -0.04 2.12 2.50 3hstA1 VAL 31 HG13 -0.06 -0.02 -0.21 -0.04 0.97 0.64 3hstA1 VAL 31 HG23 0.02 0.03 0.06 -0.04 0.95 1.02 3hstA1 GLY 32 H 0.20 0.51 -0.11 -0.55 8.43 8.48 3hstA1 GLY 32 HA2 0.27 -0.03 0.46 -0.51 4.01 4.21 3hstA1 GLY 32 HA3 0.10 0.05 0.36 -0.51 4.01 4.01 3hstA1 LYS 33 H 0.09 0.50 -0.22 -0.55 8.42 8.23 3hstA1 LYS 33 HA 0.06 0.03 0.70 -0.75 4.32 4.36 3hstA1 LYS 33 HB2 0.06 0.12 0.15 -0.04 1.87 2.16 3hstA1 LYS 33 HB3 0.05 -0.05 0.05 -0.04 1.79 1.79 3hstA1 LYS 33 HG2 0.05 0.24 0.08 -0.04 1.46 1.79 3hstA1 LYS 33 HG3 0.04 -0.04 0.03 -0.04 1.46 1.45 3hstA1 LYS 33 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 3hstA1 LYS 33 HD3 0.04 -0.03 0.00 -0.04 1.68 1.66 3hstA1 LYS 33 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 3hstA1 LYS 33 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 3hstA1 LYS 34 H 0.11 0.49 -0.12 -0.55 8.42 8.34 3hstA1 LYS 34 HA 0.08 0.01 0.43 -0.75 4.32 4.08 3hstA1 LYS 34 HB2 0.12 0.10 0.22 -0.04 1.87 2.27 3hstA1 LYS 34 HB3 0.23 0.05 0.04 -0.04 1.79 2.07 3hstA1 LYS 34 HG2 0.14 -0.02 0.11 -0.04 1.46 1.64 3hstA1 LYS 34 HG3 0.10 -0.02 0.04 -0.04 1.46 1.54 3hstA1 LYS 34 HD2 0.13 -0.05 -0.00 -0.04 1.69 1.73 3hstA1 LYS 34 HD3 0.40 0.04 -0.03 -0.04 1.68 2.06 3hstA1 LYS 34 HE2 0.15 0.02 0.01 -0.04 2.99 3.13 3hstA1 LYS 34 HE3 0.09 -0.01 0.01 -0.04 2.99 3.05 3hstA1 PHE 35 H 0.15 0.34 -0.44 -0.55 8.34 7.84 3hstA1 PHE 35 HA -0.59 0.06 0.51 -0.75 4.62 3.85 3hstA1 PHE 35 HB2 -0.19 0.01 0.02 -0.04 3.15 2.95 3hstA1 PHE 35 HB3 -0.05 0.16 0.12 -0.04 3.06 3.25 3hstA1 PHE 35 HD2 -0.78 0.12 -0.15 -0.04 7.28 6.42 3hstA1 PHE 35 HE2 0.04 -0.02 -0.18 -0.04 7.38 7.17 3hstA1 PHE 35 HZ 0.03 -0.04 -0.04 -0.04 7.32 7.23 3hstA1 GLU 36 H 0.11 0.54 0.03 -0.55 8.60 8.74 3hstA1 GLU 36 HA -0.04 0.01 0.29 -0.75 4.29 3.79 3hstA1 GLU 36 HB2 0.06 0.04 0.11 -0.04 2.09 2.25 3hstA1 GLU 36 HB3 0.03 0.06 0.15 -0.04 1.99 2.20 3hstA1 GLU 36 HG2 -0.00 0.01 -0.31 -0.04 2.34 2.00 3hstA1 GLU 36 HG3 -0.00 -0.07 -0.38 -0.04 2.34 1.85 3hstA1 LYS 37 H -0.01 0.51 -0.39 -0.55 8.42 7.98 3hstA1 LYS 37 HA -0.01 -0.01 0.33 -0.75 4.32 3.87 3hstA1 LYS 37 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 3hstA1 LYS 37 HB3 0.03 0.14 0.08 -0.04 1.79 2.00 3hstA1 LYS 37 HG2 0.01 0.01 -0.10 -0.04 1.46 1.34 3hstA1 LYS 37 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 3hstA1 LYS 37 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.62 3hstA1 LYS 37 HD3 0.04 0.03 0.00 -0.04 1.68 1.71 3hstA1 LYS 37 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 3hstA1 LYS 37 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 3hstA1 ASP 38 H -0.11 0.32 -0.26 -0.55 8.40 7.81 3hstA1 ASP 38 HA -0.04 0.12 0.61 -0.75 4.63 4.57 3hstA1 ASP 38 HB2 -0.07 0.04 0.06 -0.04 2.71 2.70 3hstA1 ASP 38 HB3 0.01 -0.07 0.08 -0.04 2.70 2.68 3hstA1 THR 39 H -0.30 0.38 -0.09 -0.55 8.28 7.73 3hstA1 THR 39 HA -0.18 0.21 0.97 -0.75 4.39 4.63 3hstA1 THR 39 HB -0.28 -0.05 0.07 -0.04 4.32 4.03 3hstA1 THR 39 HG23 -0.90 -0.00 -0.12 -0.04 1.22 0.16 3hstA1 GLY 40 H -0.12 0.64 0.06 -0.55 8.43 8.47 3hstA1 GLY 40 HA2 -0.04 0.05 0.34 -0.51 4.01 3.85 3hstA1 GLY 40 HA3 -0.04 0.05 0.59 -0.51 4.01 4.10 3hstA1 ILE 41 H -0.11 0.03 -0.44 -0.55 8.25 7.19 3hstA1 ILE 41 HA 0.03 0.17 0.68 -0.75 4.18 4.30 3hstA1 ILE 41 HB 0.25 -0.07 -0.06 -0.04 1.89 1.97 3hstA1 ILE 41 HG12 -0.02 0.15 -0.19 -0.04 1.49 1.38 3hstA1 ILE 41 HG13 0.10 -0.07 -0.08 -0.04 1.21 1.12 3hstA1 ILE 41 HG23 0.11 0.01 -0.24 -0.04 0.93 0.76 3hstA1 ILE 41 HD13 0.02 0.02 -0.14 -0.04 0.88 0.74 3hstA1 LYS 42 H 0.03 0.20 0.17 -0.55 8.42 8.26 3hstA1 LYS 42 HA 0.04 0.06 0.58 -0.75 4.32 4.25 3hstA1 LYS 42 HB2 0.01 0.05 0.07 -0.04 1.87 1.97 3hstA1 LYS 42 HB3 0.02 0.00 -0.01 -0.04 1.79 1.76 3hstA1 LYS 42 HG2 0.02 -0.00 -0.07 -0.04 1.46 1.36 3hstA1 LYS 42 HG3 0.01 0.07 0.06 -0.04 1.46 1.55 3hstA1 LYS 42 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 3hstA1 LYS 42 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3hstA1 LYS 42 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 3hstA1 LYS 42 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 3hstA1 VAL 43 H 0.02 0.18 0.18 -0.55 8.24 8.06 3hstA1 VAL 43 HA -0.08 0.33 1.09 -0.75 4.13 4.71 3hstA1 VAL 43 HB -0.06 -0.07 0.17 -0.04 2.12 2.12 3hstA1 VAL 43 HG13 -0.31 -0.03 -0.20 -0.04 0.97 0.39 3hstA1 VAL 43 HG23 -0.21 0.02 -0.09 -0.04 0.95 0.63 3hstA1 THR 44 H -0.05 0.94 0.34 -0.55 8.28 8.97 3hstA1 THR 44 HA 0.01 0.17 0.97 -0.75 4.39 4.78 3hstA1 THR 44 HB 0.02 -0.08 0.15 -0.04 4.32 4.37 3hstA1 THR 44 HG23 0.03 0.00 -0.13 -0.04 1.22 1.08 3hstA1 VAL 45 H 0.02 0.21 0.08 -0.55 8.24 8.00 3hstA1 VAL 45 HA 0.05 0.08 0.70 -0.75 4.13 4.20 3hstA1 VAL 45 HB 0.06 0.02 0.11 -0.04 2.12 2.27 3hstA1 VAL 45 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.83 3hstA1 VAL 45 HG23 -0.00 -0.01 -0.17 -0.04 0.95 0.72 3hstA1 GLU 46 H 0.15 0.94 0.53 -0.55 8.60 9.68 3hstA1 GLU 46 HA -0.06 0.15 0.91 -0.75 4.29 4.54 3hstA1 GLU 46 HB2 0.10 0.01 0.09 -0.04 2.09 2.25 3hstA1 GLU 46 HB3 -0.20 -0.09 0.08 -0.04 1.99 1.74 3hstA1 GLU 46 HG2 -0.01 0.03 -0.14 -0.04 2.34 2.18 3hstA1 GLU 46 HG3 0.09 0.06 -0.52 -0.04 2.34 1.94 3hstA1 HIS 47 H -0.46 0.15 0.04 -0.55 8.41 7.60 3hstA1 HIS 47 HA -0.19 0.20 0.91 -0.75 4.63 4.80 3hstA1 HIS 47 HB2 -0.21 -0.21 0.16 -0.04 3.26 2.96 3hstA1 HIS 47 HB3 -0.30 0.12 -0.09 -0.04 3.20 2.88 3hstA1 HIS 47 HD2 -0.69 0.03 -0.13 -0.04 6.97 6.13 3hstA1 HIS 47 HE1 -0.17 0.02 0.04 -0.04 7.75 7.59 3hstA1 PRO 48 HA -0.37 0.05 0.45 -0.51 4.44 4.06 3hstA1 PRO 48 HB2 -0.77 -0.05 -0.04 -0.04 2.28 1.38 3hstA1 PRO 48 HB3 -0.58 0.09 0.08 -0.04 2.02 1.57 3hstA1 PRO 48 HG2 -2.15 0.07 0.01 -0.04 2.03 -0.08 3hstA1 PRO 48 HG3 -0.72 0.07 0.03 -0.04 2.03 1.37 3hstA1 PRO 48 HD2 -0.80 0.04 0.04 -0.04 3.68 2.93 3hstA1 PRO 48 HD3 -0.63 0.06 -0.31 -0.04 3.65 2.74 3hstA1 ASP 49 H -0.19 0.13 0.19 -0.55 8.40 7.98 3hstA1 ASP 49 HA -0.08 0.06 0.72 -0.75 4.63 4.58 3hstA1 ASP 49 HB2 -0.08 0.05 0.01 -0.04 2.71 2.65 3hstA1 ASP 49 HB3 -0.05 -0.05 0.13 -0.04 2.70 2.69 3hstA1 LYS 50 H -0.03 0.12 0.16 -0.55 8.42 8.12 3hstA1 LYS 50 HA -0.04 -0.01 0.35 -0.75 4.32 3.87 3hstA1 LYS 50 HB2 -0.04 0.09 0.15 -0.04 1.87 2.02 3hstA1 LYS 50 HB3 -0.02 0.02 0.16 -0.04 1.79 1.91 3hstA1 LYS 50 HG2 -0.02 -0.08 -0.01 -0.04 1.46 1.31 3hstA1 LYS 50 HG3 -0.04 0.09 -0.24 -0.04 1.46 1.24 3hstA1 LYS 50 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 3hstA1 LYS 50 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3hstA1 LYS 50 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 3hstA1 LYS 50 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.97 3hstA1 LEU 51 H -0.06 0.25 -0.31 -0.55 8.37 7.70 3hstA1 LEU 51 HA -0.12 0.10 0.15 -0.75 4.35 3.72 3hstA1 LEU 51 HB2 0.05 0.03 0.01 -0.04 1.64 1.68 3hstA1 LEU 51 HB3 -0.23 0.24 -0.05 -0.04 1.64 1.56 3hstA1 LEU 51 HG 0.20 -0.20 -0.02 -0.04 1.64 1.57 3hstA1 LEU 51 HD13 0.37 0.06 -0.30 -0.04 0.93 1.01 3hstA1 LEU 51 HD23 0.20 0.01 -0.25 -0.04 0.89 0.81 3hstA1 GLU 52 H -0.37 0.01 -0.35 -0.55 8.60 7.34 3hstA1 GLU 52 HA -0.18 0.12 0.45 -0.75 4.29 3.92 3hstA1 GLU 52 HB2 -1.40 0.04 0.06 -0.04 2.09 0.76 3hstA1 GLU 52 HB3 -2.54 -0.07 0.06 -0.04 1.99 -0.61 3hstA1 GLU 52 HG2 -0.42 0.13 -0.48 -0.04 2.34 1.53 3hstA1 GLU 52 HG3 -0.93 -0.01 -0.08 -0.04 2.34 1.28 3hstA1 GLU 53 H -0.11 0.45 -0.26 -0.55 8.60 8.14 3hstA1 GLU 53 HA 0.04 0.16 0.79 -0.75 4.29 4.52 3hstA1 GLU 53 HB2 -0.01 0.08 0.17 -0.04 2.09 2.29 3hstA1 GLU 53 HB3 0.03 0.02 0.03 -0.04 1.99 2.04 3hstA1 GLU 53 HG2 0.09 0.05 -0.02 -0.04 2.34 2.43 3hstA1 GLU 53 HG3 -0.05 -0.14 -0.05 -0.04 2.34 2.06 3hstA1 LYS 54 H 0.05 0.30 0.02 -0.55 8.42 8.23 3hstA1 LYS 54 HA 0.07 0.07 0.43 -0.75 4.32 4.14 3hstA1 LYS 54 HB2 0.16 -0.03 0.08 -0.04 1.87 2.05 3hstA1 LYS 54 HB3 0.24 -0.02 -0.02 -0.04 1.79 1.95 3hstA1 LYS 54 HG2 -0.00 0.00 -0.04 -0.04 1.46 1.38 3hstA1 LYS 54 HG3 -0.04 0.03 -0.10 -0.04 1.46 1.31 3hstA1 LYS 54 HD2 -0.34 -0.04 -0.09 -0.04 1.69 1.17 3hstA1 LYS 54 HD3 -0.14 -0.02 -0.04 -0.04 1.68 1.44 3hstA1 LYS 54 HE2 -0.08 -0.03 -0.04 -0.04 2.99 2.80 3hstA1 LYS 54 HE3 -0.12 0.16 -0.05 -0.04 2.99 2.95 3hstA1 PHE 55 H 0.34 0.63 -0.08 -0.55 8.34 8.68 3hstA1 PHE 55 HA -0.05 -0.04 0.34 -0.75 4.62 4.12 3hstA1 PHE 55 HB2 0.01 0.00 0.09 -0.04 3.15 3.21 3hstA1 PHE 55 HB3 -0.30 0.08 0.04 -0.04 3.06 2.85 3hstA1 PHE 55 HD2 -0.99 -0.01 -0.08 -0.04 7.28 6.16 3hstA1 PHE 55 HE2 -0.47 0.06 -0.11 -0.04 7.38 6.82 3hstA1 PHE 55 HZ -0.29 0.12 -0.01 -0.04 7.32 7.11 3hstA1 PRO 56 HA -0.34 0.08 0.42 -0.51 4.44 4.09 3hstA1 PRO 56 HB2 0.03 0.05 -0.05 -0.04 2.28 2.26 3hstA1 PRO 56 HB3 0.12 0.01 0.05 -0.04 2.02 2.16 3hstA1 PRO 56 HG2 0.07 0.14 -0.03 -0.04 2.03 2.16 3hstA1 PRO 56 HG3 0.23 0.02 0.03 -0.04 2.03 2.27 3hstA1 PRO 56 HD2 0.11 0.04 -0.55 -0.04 3.68 3.24 3hstA1 PRO 56 HD3 0.12 0.10 -0.00 -0.04 3.65 3.82 3hstA1 GLN 57 H -0.06 0.33 -0.49 -0.55 8.47 7.70 3hstA1 GLN 57 HA -0.06 0.12 0.55 -0.75 4.36 4.22 3hstA1 GLN 57 HB2 -0.00 0.14 0.13 -0.04 2.15 2.38 3hstA1 GLN 57 HB3 -0.02 -0.05 -0.03 -0.04 2.02 1.88 3hstA1 GLN 57 HG2 -0.01 -0.02 -0.03 -0.04 2.40 2.30 3hstA1 GLN 57 HG3 0.01 0.09 -0.01 -0.04 2.39 2.44 3hstA1 GLN 57 HE21 0.00 -0.07 -0.05 -0.04 6.97 6.81 3hstA1 GLN 57 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 3hstA1 VAL 58 H -0.11 0.43 0.03 -0.55 8.24 8.04 3hstA1 VAL 58 HA -0.09 0.13 0.71 -0.75 4.13 4.13 3hstA1 VAL 58 HB -0.08 -0.09 -0.18 -0.04 2.12 1.73 3hstA1 VAL 58 HG13 0.06 0.00 -0.07 -0.04 0.97 0.92 3hstA1 VAL 58 HG23 -0.05 0.10 -0.06 -0.04 0.95 0.90 3hstA1 ALA 59 H -0.59 0.56 0.12 -0.55 8.40 7.94 3hstA1 ALA 59 HA -0.36 0.21 0.60 -0.75 4.34 4.04 3hstA1 ALA 59 HB3 -1.00 -0.02 0.12 -0.04 1.41 0.48 3hstA1 ALA 60 H -0.22 0.20 -0.75 -0.55 8.40 7.08 3hstA1 ALA 60 HA -0.12 0.11 0.41 -0.75 4.34 3.98 3hstA1 ALA 60 HB3 -0.08 0.03 0.12 -0.04 1.41 1.43 3hstA1 THR 61 H -0.12 0.31 -0.41 -0.55 8.28 7.51 3hstA1 THR 61 HA -0.06 0.10 0.66 -0.75 4.39 4.34 3hstA1 THR 61 HB -0.05 -0.06 0.14 -0.04 4.32 4.31 3hstA1 THR 61 HG23 -0.06 0.04 0.01 -0.04 1.22 1.17 3hstA1 GLY 62 H -0.13 0.39 -0.55 -0.55 8.43 7.60 3hstA1 GLY 62 HA2 -0.12 0.06 0.31 -0.51 4.01 3.75 3hstA1 GLY 62 HA3 -0.08 0.00 0.39 -0.51 4.01 3.81 3hstA1 ASP 63 H -0.17 0.51 -0.08 -0.55 8.40 8.11 3hstA1 ASP 63 HA -0.11 0.22 0.77 -0.75 4.63 4.75 3hstA1 ASP 63 HB2 -0.10 -0.01 -0.06 -0.04 2.71 2.50 3hstA1 ASP 63 HB3 -0.07 -0.18 0.08 -0.04 2.70 2.49 3hstA1 GLY 64 H -0.12 0.12 0.06 -0.55 8.43 7.94 3hstA1 GLY 64 HA2 -0.37 -0.07 0.25 -0.51 4.01 3.30 3hstA1 GLY 64 HA3 -0.42 0.21 0.80 -0.51 4.01 4.09 3hstA1 PRO 65 HA -0.33 0.07 0.48 -0.51 4.44 4.14 3hstA1 PRO 65 HB2 -0.42 0.21 0.06 -0.04 2.28 2.08 3hstA1 PRO 65 HB3 -1.45 -0.05 -0.06 -0.04 2.02 0.42 3hstA1 PRO 65 HG2 -0.40 0.03 -0.28 -0.04 2.03 1.33 3hstA1 PRO 65 HG3 -1.11 -0.05 -0.01 -0.04 2.03 0.82 3hstA1 PRO 65 HD2 -0.41 0.16 0.17 -0.04 3.68 3.56 3hstA1 PRO 65 HD3 -2.21 0.05 0.13 -0.04 3.65 1.58 3hstA1 ASP 66 H -0.15 0.25 0.30 -0.55 8.40 8.25 3hstA1 ASP 66 HA -0.09 0.09 0.70 -0.75 4.63 4.57 3hstA1 ASP 66 HB2 -0.10 0.02 0.20 -0.04 2.71 2.79 3hstA1 ASP 66 HB3 -0.07 -0.04 0.01 -0.04 2.70 2.56 3hstA1 ILE 67 H -0.10 0.41 0.24 -0.55 8.25 8.25 3hstA1 ILE 67 HA -0.08 0.39 0.98 -0.75 4.18 4.72 3hstA1 ILE 67 HB 0.07 -0.09 0.01 -0.04 1.89 1.84 3hstA1 ILE 67 HG12 -0.01 0.10 -0.17 -0.04 1.49 1.37 3hstA1 ILE 67 HG13 -0.07 -0.10 -0.27 -0.04 1.21 0.74 3hstA1 ILE 67 HG23 0.09 0.02 -0.20 -0.04 0.93 0.79 3hstA1 ILE 67 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 3hstA1 ILE 68 H -0.15 0.65 0.25 -0.55 8.25 8.45 3hstA1 ILE 68 HA 0.14 0.14 1.01 -0.75 4.18 4.71 3hstA1 ILE 68 HB -0.60 0.03 -0.07 -0.04 1.89 1.22 3hstA1 ILE 68 HG12 0.20 -0.03 -0.47 -0.04 1.49 1.15 3hstA1 ILE 68 HG13 0.20 -0.01 -0.06 -0.04 1.21 1.30 3hstA1 ILE 68 HG23 -0.82 0.00 -0.03 -0.04 0.93 0.04 3hstA1 ILE 68 HD13 -0.32 -0.02 -0.14 -0.04 0.88 0.36 3hstA1 PHE 69 H 0.50 0.80 0.36 -0.55 8.34 9.46 3hstA1 PHE 69 HA 0.24 0.39 1.20 -0.75 4.62 5.70 3hstA1 PHE 69 HB2 0.14 0.00 0.34 -0.04 3.15 3.59 3hstA1 PHE 69 HB3 0.08 -0.10 0.07 -0.04 3.06 3.07 3hstA1 PHE 69 HD2 0.09 -0.01 -0.19 -0.04 7.28 7.14 3hstA1 PHE 69 HE2 0.11 -0.00 -0.16 -0.04 7.38 7.28 3hstA1 PHE 69 HZ 0.22 0.01 -0.13 -0.04 7.32 7.38 3hstA1 TRP 70 H 0.25 0.58 0.31 -0.55 7.97 8.56 3hstA1 TRP 70 HA -0.06 -0.03 0.25 -0.75 4.62 4.03 3hstA1 TRP 70 HB2 0.11 0.06 -0.07 -0.04 3.23 3.29 3hstA1 TRP 70 HB3 -0.18 0.12 -0.03 -0.04 3.23 3.09 3hstA1 TRP 70 HD1 -0.30 0.21 0.04 -0.04 7.22 7.13 3hstA1 TRP 70 HE1 -0.31 0.01 -0.00 -0.04 10.20 9.87 3hstA1 TRP 70 HE3 0.01 0.22 0.14 -0.04 7.59 7.91 3hstA1 TRP 70 HZ2 -0.29 0.03 0.01 -0.04 7.44 7.15 3hstA1 TRP 70 HZ3 -0.08 -0.06 0.04 -0.04 7.13 6.99 3hstA1 TRP 70 HH2 -0.17 -0.02 0.03 -0.04 7.19 6.99 3hstA1 ALA 71 H -1.09 0.07 0.14 -0.55 8.40 6.97 3hstA1 ALA 71 HA -0.22 0.20 0.47 -0.75 4.34 4.04 3hstA1 ALA 71 HB3 -0.38 -0.01 0.08 -0.04 1.41 1.06 3hstA1 HIS 72 H 0.06 0.18 0.26 -0.55 8.41 8.37 3hstA1 HIS 72 HA -0.61 0.08 0.26 -0.75 4.63 3.60 3hstA1 HIS 72 HB2 -0.06 0.18 -0.02 -0.04 3.26 3.33 3hstA1 HIS 72 HB3 -0.13 0.08 0.09 -0.04 3.20 3.19 3hstA1 HIS 72 HD2 -0.01 0.13 -0.16 -0.04 6.97 6.89 3hstA1 HIS 72 HE1 0.02 0.20 0.23 -0.04 7.75 8.14 3hstA1 ASP 73 H -0.56 -0.04 -0.35 -0.55 8.40 6.91 3hstA1 ASP 73 HA -0.36 0.28 0.47 -0.75 4.63 4.27 3hstA1 ASP 73 HB2 -0.05 0.07 0.07 -0.04 2.71 2.76 3hstA1 ASP 73 HB3 -0.34 -0.01 0.07 -0.04 2.70 2.38 3hstA1 ARG 74 H -0.14 0.30 -0.36 -0.55 8.46 7.71 3hstA1 ARG 74 HA -0.23 0.07 0.34 -0.75 4.34 3.77 3hstA1 ARG 74 HB2 -0.06 0.10 0.04 -0.04 1.90 1.94 3hstA1 ARG 74 HB3 -0.44 0.04 -0.04 -0.04 1.80 1.32 3hstA1 ARG 74 HG2 -0.16 -0.05 -0.09 -0.04 1.67 1.33 3hstA1 ARG 74 HG3 -0.90 -0.07 -0.01 -0.04 1.67 0.64 3hstA1 ARG 74 HD2 -0.33 0.09 0.04 -0.04 3.22 2.98 3hstA1 ARG 74 HD3 -0.33 -0.01 0.07 -0.04 3.22 2.92 3hstA1 PHE 75 H -0.06 0.50 -0.33 -0.55 8.34 7.90 3hstA1 PHE 75 HA -0.31 0.01 0.15 -0.75 4.62 3.72 3hstA1 PHE 75 HB2 -0.03 0.26 0.12 -0.04 3.15 3.46 3hstA1 PHE 75 HB3 -0.02 0.03 -0.07 -0.04 3.06 2.96 3hstA1 PHE 75 HD2 -0.08 -0.05 -0.31 -0.04 7.28 6.80 3hstA1 PHE 75 HE2 0.11 -0.08 -0.29 -0.04 7.38 7.08 3hstA1 PHE 75 HZ 0.04 0.08 -0.09 -0.04 7.32 7.31 3hstA1 GLY 76 H -0.15 0.34 0.01 -0.55 8.43 8.09 3hstA1 GLY 76 HA2 -1.16 -0.01 0.46 -0.51 4.01 2.79 3hstA1 GLY 76 HA3 -0.48 0.39 0.31 -0.51 4.01 3.72 3hstA1 GLY 77 H -0.26 0.24 -0.39 -0.55 8.43 7.47 3hstA1 GLY 77 HA2 -0.08 0.00 0.31 -0.51 4.01 3.73 3hstA1 GLY 77 HA3 -0.12 0.08 0.26 -0.51 4.01 3.72 3hstA1 TYR 78 H -0.21 0.27 -0.10 -0.55 8.29 7.70 3hstA1 TYR 78 HA 0.04 0.08 0.52 -0.75 4.56 4.45 3hstA1 TYR 78 HB2 -0.07 0.10 0.05 -0.04 3.06 3.10 3hstA1 TYR 78 HB3 0.10 -0.02 -0.14 -0.04 2.98 2.88 3hstA1 TYR 78 HD2 -0.16 -0.00 -0.11 -0.04 7.15 6.84 3hstA1 TYR 78 HE2 0.10 -0.01 -0.06 -0.04 6.85 6.83 3hstA1 ALA 79 H -0.01 0.49 -0.22 -0.55 8.40 8.11 3hstA1 ALA 79 HA 0.13 -0.03 0.46 -0.75 4.34 4.14 3hstA1 ALA 79 HB3 0.08 0.04 0.11 -0.04 1.41 1.60 3hstA1 GLN 80 H 0.13 0.51 0.05 -0.55 8.47 8.61 3hstA1 GLN 80 HA 0.24 0.10 0.59 -0.75 4.36 4.53 3hstA1 GLN 80 HB2 0.23 -0.03 0.15 -0.04 2.15 2.45 3hstA1 GLN 80 HB3 0.65 0.02 0.16 -0.04 2.02 2.80 3hstA1 GLN 80 HG2 0.12 -0.07 0.03 -0.04 2.40 2.44 3hstA1 GLN 80 HG3 0.10 0.12 -0.17 -0.04 2.39 2.40 3hstA1 GLN 80 HE21 0.06 -0.03 -0.03 -0.04 6.97 6.92 3hstA1 GLN 80 HE22 0.06 0.01 -0.06 -0.04 7.69 7.66 3hstA1 SER 81 H 0.10 0.18 -0.57 -0.55 8.46 7.63 3hstA1 SER 81 HA 0.05 0.14 0.89 -0.75 4.49 4.82 3hstA1 SER 81 HB2 0.09 0.09 0.15 -0.04 3.95 4.24 3hstA1 SER 81 HB3 0.03 -0.02 0.13 -0.04 3.93 4.03 3hstA1 GLY 82 H 0.09 0.35 -0.25 -0.55 8.43 8.07 3hstA1 GLY 82 HA2 0.04 0.06 0.30 -0.51 4.01 3.90 3hstA1 GLY 82 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 3hstA1 LEU 83 H 0.06 0.44 0.03 -0.55 8.37 8.36 3hstA1 LEU 83 HA -0.06 0.17 0.52 -0.75 4.35 4.22 3hstA1 LEU 83 HB2 0.06 -0.05 -0.09 -0.04 1.64 1.53 3hstA1 LEU 83 HB3 -0.25 -0.09 0.04 -0.04 1.64 1.31 3hstA1 LEU 83 HG -0.01 0.08 -0.22 -0.04 1.64 1.46 3hstA1 LEU 83 HD13 -0.15 -0.03 -0.02 -0.04 0.93 0.69 3hstA1 LEU 83 HD23 -0.14 0.02 -0.35 -0.04 0.89 0.38 3hstA1 LEU 84 H 0.05 0.21 -0.11 -0.55 8.37 7.96 3hstA1 LEU 84 HA 0.01 0.22 0.95 -0.75 4.35 4.78 3hstA1 LEU 84 HB2 0.03 -0.08 -0.00 -0.04 1.64 1.54 3hstA1 LEU 84 HB3 -0.05 0.21 0.02 -0.04 1.64 1.78 3hstA1 LEU 84 HG 0.06 -0.10 -0.41 -0.04 1.64 1.15 3hstA1 LEU 84 HD13 -0.30 0.04 -0.03 -0.04 0.93 0.60 3hstA1 LEU 84 HD23 -0.26 0.01 -0.15 -0.04 0.89 0.45 3hstA1 ALA 85 H -0.01 0.60 0.12 -0.55 8.40 8.56 3hstA1 ALA 85 HA 0.00 0.03 0.53 -0.75 4.34 4.15 3hstA1 ALA 85 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.33 3hstA1 GLU 86 H 0.00 0.09 0.16 -0.55 8.60 8.31 3hstA1 GLU 86 HA 0.01 0.19 0.60 -0.75 4.29 4.33 3hstA1 GLU 86 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 3hstA1 GLU 86 HB3 -0.00 -0.07 0.12 -0.04 1.99 1.99 3hstA1 GLU 86 HG2 -0.02 0.21 -0.01 -0.04 2.34 2.47 3hstA1 GLU 86 HG3 -0.00 -0.01 0.09 -0.04 2.34 2.37 3hstA1 ILE 87 H -0.04 0.43 0.19 -0.55 8.25 8.28 3hstA1 ILE 87 HA -0.01 0.11 0.67 -0.75 4.18 4.20 3hstA1 ILE 87 HB -0.27 -0.09 -0.03 -0.04 1.89 1.47 3hstA1 ILE 87 HG12 -0.12 0.00 -0.32 -0.04 1.49 1.02 3hstA1 ILE 87 HG13 -0.14 0.01 -0.06 -0.04 1.21 0.98 3hstA1 ILE 87 HG23 -0.05 0.03 -0.20 -0.04 0.93 0.67 3hstA1 ILE 87 HD13 -0.48 -0.02 -0.24 -0.04 0.88 0.10 3hstA1 THR 88 H 0.02 0.06 -0.02 -0.55 8.28 7.80 3hstA1 THR 88 HA -0.05 0.27 0.83 -0.75 4.39 4.70 3hstA1 THR 88 HB -0.01 -0.02 0.06 -0.04 4.32 4.31 3hstA1 THR 88 HG23 -0.01 0.04 -0.24 -0.04 1.22 0.96 3hstA1 PRO 89 HA -0.00 0.01 0.54 -0.51 4.44 4.48 3hstA1 PRO 89 HB2 0.12 0.07 -0.08 -0.04 2.28 2.35 3hstA1 PRO 89 HB3 0.14 0.01 0.03 -0.04 2.02 2.15 3hstA1 PRO 89 HG2 -0.44 0.04 -0.01 -0.04 2.03 1.57 3hstA1 PRO 89 HG3 -0.10 0.04 -0.05 -0.04 2.03 1.89 3hstA1 PRO 89 HD2 -0.16 0.25 -0.20 -0.04 3.68 3.53 3hstA1 PRO 89 HD3 -0.15 -0.05 -0.31 -0.04 3.65 3.10 3hstA1 ASP 90 H 0.03 0.07 0.19 -0.55 8.40 8.14 3hstA1 ASP 90 HA -0.03 0.24 0.67 -0.75 4.63 4.75 3hstA1 ASP 90 HB2 0.00 -0.06 0.20 -0.04 2.71 2.82 3hstA1 ASP 90 HB3 0.01 0.14 0.14 -0.04 2.70 2.94 3hstA1 LYS 91 H -0.02 0.19 0.16 -0.55 8.42 8.19 3hstA1 LYS 91 HA -0.09 0.15 0.30 -0.75 4.32 3.92 3hstA1 LYS 91 HB2 -0.05 0.07 0.13 -0.04 1.87 1.98 3hstA1 LYS 91 HB3 -0.02 -0.02 0.12 -0.04 1.79 1.83 3hstA1 LYS 91 HG2 -0.03 0.04 0.00 -0.04 1.46 1.43 3hstA1 LYS 91 HG3 -0.02 -0.00 -0.13 -0.04 1.46 1.27 3hstA1 LYS 91 HD2 -0.08 -0.07 0.08 -0.04 1.69 1.58 3hstA1 LYS 91 HD3 -0.08 0.04 0.02 -0.04 1.68 1.62 3hstA1 LYS 91 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.93 3hstA1 LYS 91 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 3hstA1 ALA 92 H 0.03 0.06 -0.17 -0.55 8.40 7.76 3hstA1 ALA 92 HA 0.02 0.11 0.39 -0.75 4.34 4.11 3hstA1 ALA 92 HB3 0.04 0.02 0.05 -0.04 1.41 1.47 3hstA1 PHE 93 H 0.18 0.10 -0.27 -0.55 8.34 7.80 3hstA1 PHE 93 HA 0.07 0.09 0.44 -0.75 4.62 4.47 3hstA1 PHE 93 HB2 0.07 -0.05 0.07 -0.04 3.15 3.20 3hstA1 PHE 93 HB3 0.08 0.08 0.03 -0.04 3.06 3.21 3hstA1 PHE 93 HD2 0.24 0.01 -0.15 -0.04 7.28 7.34 3hstA1 PHE 93 HE2 0.36 0.15 0.05 -0.04 7.38 7.90 3hstA1 PHE 93 HZ 0.07 0.03 0.03 -0.04 7.32 7.40 3hstA1 GLN 94 H 0.07 0.35 -0.24 -0.55 8.47 8.10 3hstA1 GLN 94 HA 0.33 0.04 0.38 -0.75 4.36 4.35 3hstA1 GLN 94 HB2 -0.20 0.05 0.09 -0.04 2.15 2.05 3hstA1 GLN 94 HB3 -0.57 -0.01 -0.02 -0.04 2.02 1.37 3hstA1 GLN 94 HG2 -1.67 -0.03 -0.04 -0.04 2.40 0.62 3hstA1 GLN 94 HG3 -0.34 0.06 -0.15 -0.04 2.39 1.92 3hstA1 GLN 94 HE21 -0.21 -0.09 -0.10 -0.04 6.97 6.53 3hstA1 GLN 94 HE22 -0.23 0.45 -0.25 -0.04 7.69 7.62 3hstA1 ASP 95 H 0.00 0.44 -0.20 -0.55 8.40 8.09 3hstA1 ASP 95 HA 0.03 0.06 0.47 -0.75 4.63 4.44 3hstA1 ASP 95 HB2 -0.01 0.10 0.12 -0.04 2.71 2.88 3hstA1 ASP 95 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.67 3hstA1 LYS 96 H -0.09 0.28 -0.54 -0.55 8.42 7.51 3hstA1 LYS 96 HA -0.12 -0.03 0.45 -0.75 4.32 3.86 3hstA1 LYS 96 HB2 -0.50 0.37 0.15 -0.04 1.87 1.85 3hstA1 LYS 96 HB3 -0.27 -0.16 0.05 -0.04 1.79 1.37 3hstA1 LYS 96 HG2 -0.12 -0.11 0.07 -0.04 1.46 1.27 3hstA1 LYS 96 HG3 -0.13 0.13 0.10 -0.04 1.46 1.53 3hstA1 LYS 96 HD2 -0.38 0.01 0.12 -0.04 1.69 1.40 3hstA1 LYS 96 HD3 -0.25 0.01 0.08 -0.04 1.68 1.48 3hstA1 LYS 96 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.88 3hstA1 LYS 96 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 3hstA1 LEU 97 H 0.07 0.47 -0.32 -0.55 8.37 8.03 3hstA1 LEU 97 HA -0.24 0.11 0.84 -0.75 4.35 4.31 3hstA1 LEU 97 HB2 0.13 0.08 0.05 -0.04 1.64 1.87 3hstA1 LEU 97 HB3 -0.47 -0.02 -0.06 -0.04 1.64 1.05 3hstA1 LEU 97 HG -0.21 -0.11 -0.38 -0.04 1.64 0.89 3hstA1 LEU 97 HD13 -0.32 0.02 -0.21 -0.04 0.93 0.38 3hstA1 LEU 97 HD23 -0.34 0.00 -0.04 -0.04 0.89 0.47 3hstA1 TYR 98 H -0.15 0.38 0.26 -0.55 8.29 8.22 3hstA1 TYR 98 HA 0.03 0.16 0.43 -0.75 4.56 4.42 3hstA1 TYR 98 HB2 -0.42 -0.10 0.13 -0.04 3.06 2.64 3hstA1 TYR 98 HB3 0.07 -0.07 0.08 -0.04 2.98 3.01 3hstA1 TYR 98 HD2 0.00 0.01 0.08 -0.04 7.15 7.20 3hstA1 TYR 98 HE2 0.04 0.07 -0.11 -0.04 6.85 6.81 3hstA1 PRO 99 HA 0.32 0.12 0.49 -0.51 4.44 4.86 3hstA1 PRO 99 HB2 0.22 -0.01 0.06 -0.04 2.28 2.50 3hstA1 PRO 99 HB3 0.17 0.05 0.08 -0.04 2.02 2.28 3hstA1 PRO 99 HG2 0.15 0.04 0.10 -0.04 2.03 2.28 3hstA1 PRO 99 HG3 0.15 0.11 0.11 -0.04 2.03 2.36 3hstA1 PRO 99 HD2 0.29 0.04 0.23 -0.04 3.68 4.21 3hstA1 PRO 99 HD3 0.13 0.29 0.25 -0.04 3.65 4.28 3hstA1 PHE 100 H 0.33 0.15 -0.21 -0.55 8.34 8.06 3hstA1 PHE 100 HA 0.08 0.11 0.44 -0.75 4.62 4.50 3hstA1 PHE 100 HB2 0.03 0.05 0.06 -0.04 3.15 3.25 3hstA1 PHE 100 HB3 0.05 0.03 0.05 -0.04 3.06 3.15 3hstA1 PHE 100 HD2 0.01 -0.02 -0.11 -0.04 7.28 7.13 3hstA1 PHE 100 HE2 -0.18 0.01 -0.10 -0.04 7.38 7.07 3hstA1 PHE 100 HZ -0.14 0.03 -0.09 -0.04 7.32 7.07 3hstA1 THR 101 H -0.59 0.27 -0.31 -0.55 8.28 7.10 3hstA1 THR 101 HA -0.43 0.05 0.41 -0.75 4.39 3.67 3hstA1 THR 101 HB -0.43 -0.07 -0.02 -0.04 4.32 3.76 3hstA1 THR 101 HG23 -0.72 -0.02 -0.06 -0.04 1.22 0.38 3hstA1 TRP 102 H -0.06 0.32 -0.26 -0.55 7.97 7.42 3hstA1 TRP 102 HA -0.01 0.08 0.59 -0.75 4.62 4.53 3hstA1 TRP 102 HB2 0.01 0.13 0.06 -0.04 3.23 3.38 3hstA1 TRP 102 HB3 0.01 -0.03 -0.05 -0.04 3.23 3.12 3hstA1 TRP 102 HD1 -0.01 0.04 -0.15 -0.04 7.22 7.06 3hstA1 TRP 102 HE1 -0.03 0.34 0.13 -0.04 10.20 10.59 3hstA1 TRP 102 HE3 -0.01 -0.03 0.06 -0.04 7.59 7.57 3hstA1 TRP 102 HZ2 0.29 0.04 -0.08 -0.04 7.44 7.65 3hstA1 TRP 102 HZ3 -0.17 0.05 0.03 -0.04 7.13 7.00 3hstA1 TRP 102 HH2 0.42 -0.04 -0.04 -0.04 7.19 7.49 3hstA1 ASP 103 H 0.16 0.36 -0.15 -0.55 8.40 8.22 3hstA1 ASP 103 HA 0.15 0.04 0.49 -0.75 4.63 4.56 3hstA1 ASP 103 HB2 0.15 0.16 0.18 -0.04 2.71 3.16 3hstA1 ASP 103 HB3 0.13 -0.02 0.03 -0.04 2.70 2.81 3hstA1 ALA 104 H -0.03 0.30 -0.40 -0.55 8.40 7.73 3hstA1 ALA 104 HA -0.06 0.06 0.21 -0.75 4.34 3.79 3hstA1 ALA 104 HB3 -0.53 0.02 0.06 -0.04 1.41 0.92 3hstA1 VAL 105 H 0.07 0.27 -0.48 -0.55 8.24 7.55 3hstA1 VAL 105 HA 0.17 0.11 0.69 -0.75 4.13 4.35 3hstA1 VAL 105 HB 0.08 -0.01 -0.04 -0.04 2.12 2.11 3hstA1 VAL 105 HG13 0.28 0.07 0.03 -0.04 0.97 1.30 3hstA1 VAL 105 HG23 0.20 -0.05 0.09 -0.04 0.95 1.14 3hstA1 ARG 106 H 0.15 0.49 -0.48 -0.55 8.46 8.07 3hstA1 ARG 106 HA 0.15 0.11 0.52 -0.75 4.34 4.36 3hstA1 ARG 106 HB2 0.15 0.12 0.17 -0.04 1.90 2.29 3hstA1 ARG 106 HB3 0.14 -0.01 0.17 -0.04 1.80 2.06 3hstA1 ARG 106 HG2 0.09 -0.20 -0.19 -0.04 1.67 1.33 3hstA1 ARG 106 HG3 0.09 0.02 -0.24 -0.04 1.67 1.51 3hstA1 ARG 106 HD2 0.10 -0.01 -0.01 -0.04 3.22 3.26 3hstA1 ARG 106 HD3 0.06 -0.02 -0.07 -0.04 3.22 3.15 3hstA1 TYR 107 H 0.20 0.80 0.29 -0.55 8.29 9.04 3hstA1 TYR 107 HA 0.08 0.11 0.97 -0.75 4.56 4.96 3hstA1 TYR 107 HB2 0.09 0.01 -0.15 -0.04 3.06 2.97 3hstA1 TYR 107 HB3 0.07 0.08 0.13 -0.04 2.98 3.22 3hstA1 TYR 107 HD2 0.05 0.01 0.01 -0.04 7.15 7.18 3hstA1 TYR 107 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 3hstA1 ASN 108 H -0.04 0.20 0.11 -0.55 8.53 8.25 3hstA1 ASN 108 HA -0.14 0.03 0.34 -0.75 4.76 4.23 3hstA1 ASN 108 HB2 -0.53 0.21 -0.31 -0.04 2.88 2.21 3hstA1 ASN 108 HB3 -0.21 0.02 0.23 -0.04 2.79 2.79 3hstA1 ASN 108 HD21 -0.23 -0.01 0.02 -0.04 7.03 6.77 3hstA1 ASN 108 HD22 -0.28 0.06 -0.00 -0.04 7.74 7.47 3hstA1 GLY 109 H 0.01 0.03 -0.53 -0.55 8.43 7.39 3hstA1 GLY 109 HA2 0.02 -0.01 0.20 -0.51 4.01 3.70 3hstA1 GLY 109 HA3 -0.01 0.17 0.68 -0.51 4.01 4.34 3hstA1 LYS 110 H 0.01 0.36 -0.30 -0.55 8.42 7.94 3hstA1 LYS 110 HA 0.00 0.17 0.92 -0.75 4.32 4.66 3hstA1 LYS 110 HB2 0.02 0.12 0.05 -0.04 1.87 2.02 3hstA1 LYS 110 HB3 0.02 0.04 -0.02 -0.04 1.79 1.79 3hstA1 LYS 110 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.35 3hstA1 LYS 110 HG3 -0.03 -0.01 -0.32 -0.04 1.46 1.06 3hstA1 LYS 110 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 3hstA1 LYS 110 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 3hstA1 LYS 110 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3hstA1 LYS 110 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.89 3hstA1 LEU 111 H -0.00 0.18 0.16 -0.55 8.37 8.16 3hstA1 LEU 111 HA 0.12 0.18 0.59 -0.75 4.35 4.48 3hstA1 LEU 111 HB2 -0.05 0.04 0.18 -0.04 1.64 1.77 3hstA1 LEU 111 HB3 0.12 0.03 0.07 -0.04 1.64 1.82 3hstA1 LEU 111 HG -0.05 -0.02 0.02 -0.04 1.64 1.54 3hstA1 LEU 111 HD13 -0.44 0.01 -0.01 -0.04 0.93 0.44 3hstA1 LEU 111 HD23 0.21 -0.00 -0.09 -0.04 0.89 0.96 3hstA1 ILE 112 H 0.13 0.46 0.33 -0.55 8.25 8.63 3hstA1 ILE 112 HA 0.03 0.23 0.96 -0.75 4.18 4.65 3hstA1 ILE 112 HB 0.05 -0.06 0.09 -0.04 1.89 1.93 3hstA1 ILE 112 HG12 0.21 0.21 0.13 -0.04 1.49 1.99 3hstA1 ILE 112 HG13 0.18 -0.05 0.01 -0.04 1.21 1.31 3hstA1 ILE 112 HG23 0.18 0.03 -0.19 -0.04 0.93 0.91 3hstA1 ILE 112 HD13 0.13 -0.04 -0.19 -0.04 0.88 0.74 3hstA1 ALA 113 H 0.08 0.28 0.12 -0.55 8.40 8.34 3hstA1 ALA 113 HA 0.01 0.15 0.54 -0.75 4.34 4.29 3hstA1 ALA 113 HB3 0.27 -0.02 -0.30 -0.04 1.41 1.32 3hstA1 TYR 114 H 0.19 0.54 0.22 -0.55 8.29 8.69 3hstA1 TYR 114 HA 0.09 0.21 0.83 -0.75 4.56 4.94 3hstA1 TYR 114 HB2 -0.01 -0.06 0.14 -0.04 3.06 3.09 3hstA1 TYR 114 HB3 0.04 0.10 -0.05 -0.04 2.98 3.03 3hstA1 TYR 114 HD2 0.25 0.08 -0.01 -0.04 7.15 7.42 3hstA1 TYR 114 HE2 -0.09 -0.01 -0.07 -0.04 6.85 6.64 3hstA1 PRO 115 HA -0.10 0.06 0.70 -0.51 4.44 4.59 3hstA1 PRO 115 HB2 -0.36 -0.07 -0.12 -0.04 2.28 1.68 3hstA1 PRO 115 HB3 -0.29 0.12 0.04 -0.04 2.02 1.85 3hstA1 PRO 115 HG2 -1.13 -0.01 -0.06 -0.04 2.03 0.78 3hstA1 PRO 115 HG3 -0.75 0.20 -0.30 -0.04 2.03 1.14 3hstA1 PRO 115 HD2 -0.88 0.07 0.21 -0.04 3.68 3.04 3hstA1 PRO 115 HD3 -0.33 0.30 0.14 -0.04 3.65 3.71 3hstA1 ILE 116 H -0.04 0.76 0.35 -0.55 8.25 8.78 3hstA1 ILE 116 HA 0.02 0.16 0.83 -0.75 4.18 4.43 3hstA1 ILE 116 HB 0.09 0.00 -0.05 -0.04 1.89 1.89 3hstA1 ILE 116 HG12 0.01 0.02 -0.23 -0.04 1.49 1.24 3hstA1 ILE 116 HG13 0.29 -0.04 -0.23 -0.04 1.21 1.19 3hstA1 ILE 116 HG23 0.14 -0.02 -0.16 -0.04 0.93 0.86 3hstA1 ILE 116 HD13 0.06 0.02 -0.31 -0.04 0.88 0.61 3hstA1 ALA 117 H -0.01 0.42 0.25 -0.55 8.40 8.52 3hstA1 ALA 117 HA 0.02 0.12 0.75 -0.75 4.34 4.48 3hstA1 ALA 117 HB3 0.06 0.02 -0.29 -0.04 1.41 1.15 3hstA1 VAL 118 H 0.04 0.66 0.19 -0.55 8.24 8.58 3hstA1 VAL 118 HA 0.06 0.15 0.88 -0.75 4.13 4.46 3hstA1 VAL 118 HB 0.09 -0.01 0.15 -0.04 2.12 2.31 3hstA1 VAL 118 HG13 0.19 0.00 -0.23 -0.04 0.97 0.89 3hstA1 VAL 118 HG23 0.04 -0.00 -0.12 -0.04 0.95 0.82 3hstA1 GLU 119 H 0.12 0.96 0.46 -0.55 8.60 9.59 3hstA1 GLU 119 HA 0.09 0.13 0.89 -0.75 4.29 4.64 3hstA1 GLU 119 HB2 0.21 -0.11 0.14 -0.04 2.09 2.29 3hstA1 GLU 119 HB3 0.41 -0.02 -0.03 -0.04 1.99 2.31 3hstA1 GLU 119 HG2 0.20 0.18 -0.14 -0.04 2.34 2.53 3hstA1 GLU 119 HG3 0.09 -0.01 -0.20 -0.04 2.34 2.18 3hstA1 ALA 120 H 0.05 0.22 0.24 -0.55 8.40 8.36 3hstA1 ALA 120 HA 0.13 0.14 0.58 -0.75 4.34 4.43 3hstA1 ALA 120 HB3 0.07 0.08 -0.01 -0.04 1.41 1.50 3hstA1 LEU 121 H -0.00 0.14 0.06 -0.55 8.37 8.03 3hstA1 LEU 121 HA -0.07 0.09 0.46 -0.75 4.35 4.08 3hstA1 LEU 121 HB2 -0.08 0.00 0.04 -0.04 1.64 1.57 3hstA1 LEU 121 HB3 -0.03 0.07 -0.04 -0.04 1.64 1.59 3hstA1 LEU 121 HG -0.31 -0.05 -0.07 -0.04 1.64 1.17 3hstA1 LEU 121 HD13 -0.50 -0.00 -0.10 -0.04 0.93 0.29 3hstA1 LEU 121 HD23 0.10 -0.02 -0.26 -0.04 0.89 0.67 3hstA1 SER 122 H -0.01 0.55 0.34 -0.55 8.46 8.79 3hstA1 SER 122 HA 0.01 0.14 0.73 -0.75 4.49 4.61 3hstA1 SER 122 HB2 0.10 -0.06 -0.09 -0.04 3.95 3.87 3hstA1 SER 122 HB3 0.05 0.24 0.10 -0.04 3.93 4.27 3hstA1 LEU 123 H -0.01 0.53 0.09 -0.55 8.37 8.43 3hstA1 LEU 123 HA -0.09 0.12 0.72 -0.75 4.35 4.34 3hstA1 LEU 123 HB2 -0.13 -0.07 -0.03 -0.04 1.64 1.37 3hstA1 LEU 123 HB3 -0.04 0.06 -0.13 -0.04 1.64 1.49 3hstA1 LEU 123 HG -0.02 0.00 -0.27 -0.04 1.64 1.32 3hstA1 LEU 123 HD13 -0.23 -0.00 -0.07 -0.04 0.93 0.58 3hstA1 LEU 123 HD23 -0.16 -0.00 -0.13 -0.04 0.89 0.55 3hstA1 ILE 124 H -0.13 0.75 0.41 -0.55 8.25 8.73 3hstA1 ILE 124 HA -0.02 0.34 1.04 -0.75 4.18 4.78 3hstA1 ILE 124 HB -0.47 -0.08 0.08 -0.04 1.89 1.37 3hstA1 ILE 124 HG12 0.06 0.04 -0.17 -0.04 1.49 1.38 3hstA1 ILE 124 HG13 -0.03 0.00 -0.37 -0.04 1.21 0.77 3hstA1 ILE 124 HG23 -0.22 0.02 -0.13 -0.04 0.93 0.56 3hstA1 ILE 124 HD13 0.00 -0.03 -0.23 -0.04 0.88 0.58 3hstA1 TYR 125 H -0.08 0.41 0.28 -0.55 8.29 8.35 3hstA1 TYR 125 HA 0.24 0.32 1.16 -0.75 4.56 5.52 3hstA1 TYR 125 HB2 0.06 0.13 0.05 -0.04 3.06 3.25 3hstA1 TYR 125 HB3 0.00 -0.08 -0.14 -0.04 2.98 2.73 3hstA1 TYR 125 HD2 0.00 0.12 -0.33 -0.04 7.15 6.90 3hstA1 TYR 125 HE2 -0.03 0.01 -0.15 -0.04 6.85 6.64 3hstA1 ASN 126 H 0.34 0.82 0.35 -0.55 8.53 9.50 3hstA1 ASN 126 HA 0.03 0.13 0.70 -0.75 4.76 4.86 3hstA1 ASN 126 HB2 -0.26 0.12 0.12 -0.04 2.88 2.82 3hstA1 ASN 126 HB3 0.02 -0.02 0.26 -0.04 2.79 3.00 3hstA1 ASN 126 HD21 -0.15 0.04 0.05 -0.04 7.03 6.93 3hstA1 ASN 126 HD22 -0.30 0.13 0.04 -0.04 7.74 7.57 3hstA1 LYS 127 H -0.06 0.87 0.43 -0.55 8.42 9.11 3hstA1 LYS 127 HA 0.25 0.24 0.18 -0.75 4.32 4.23 3hstA1 LYS 127 HB2 -0.04 0.01 -0.03 -0.04 1.87 1.77 3hstA1 LYS 127 HB3 0.03 -0.03 -0.05 -0.04 1.79 1.70 3hstA1 LYS 127 HG2 0.12 0.05 -0.06 -0.04 1.46 1.53 3hstA1 LYS 127 HG3 -0.36 -0.02 -0.15 -0.04 1.46 0.88 3hstA1 LYS 127 HD2 -0.19 0.00 -0.33 -0.04 1.69 1.14 3hstA1 LYS 127 HD3 -0.06 -0.03 -0.11 -0.04 1.68 1.44 3hstA1 LYS 127 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 3hstA1 LYS 127 HE3 -0.10 -0.03 -0.10 -0.04 2.99 2.72 3hstA1 ASP 128 H -0.00 0.07 -0.21 -0.55 8.40 7.71 3hstA1 ASP 128 HA 0.00 0.10 0.49 -0.75 4.63 4.47 3hstA1 ASP 128 HB2 -0.03 -0.05 0.11 -0.04 2.71 2.71 3hstA1 ASP 128 HB3 -0.02 0.06 -0.03 -0.04 2.70 2.67 3hstA1 LEU 129 H 0.01 0.03 -0.13 -0.55 8.37 7.73 3hstA1 LEU 129 HA 0.01 0.11 0.56 -0.75 4.35 4.28 3hstA1 LEU 129 HB2 0.03 0.03 0.03 -0.04 1.64 1.69 3hstA1 LEU 129 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 3hstA1 LEU 129 HG -0.03 -0.07 -0.01 -0.04 1.64 1.49 3hstA1 LEU 129 HD13 -0.03 0.05 -0.17 -0.04 0.93 0.74 3hstA1 LEU 129 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 3hstA1 LEU 130 H 0.09 0.31 -0.46 -0.55 8.37 7.77 3hstA1 LEU 130 HA 0.02 0.10 0.66 -0.75 4.35 4.38 3hstA1 LEU 130 HB2 0.07 -0.05 -0.26 -0.04 1.64 1.37 3hstA1 LEU 130 HB3 0.18 0.05 0.06 -0.04 1.64 1.89 3hstA1 LEU 130 HG -0.09 -0.07 -0.35 -0.04 1.64 1.08 3hstA1 LEU 130 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.81 3hstA1 LEU 130 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 3hstA1 PRO 131 HA 0.10 0.12 0.41 -0.51 4.44 4.56 3hstA1 PRO 131 HB2 -0.00 -0.04 -0.05 -0.04 2.28 2.14 3hstA1 PRO 131 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 3hstA1 PRO 131 HG2 0.00 -0.03 0.02 -0.04 2.03 1.98 3hstA1 PRO 131 HG3 0.02 0.16 0.01 -0.04 2.03 2.17 3hstA1 PRO 131 HD2 -0.00 0.00 0.07 -0.04 3.68 3.71 3hstA1 PRO 131 HD3 0.02 0.24 -0.23 -0.04 3.65 3.64 3hstA1 ASN 132 H -0.05 0.12 -0.20 -0.55 8.53 7.86 3hstA1 ASN 132 HA -0.16 0.22 0.73 -0.75 4.76 4.80 3hstA1 ASN 132 HB2 -0.07 -0.05 0.10 -0.04 2.88 2.82 3hstA1 ASN 132 HB3 -0.09 0.02 -0.00 -0.04 2.79 2.68 3hstA1 ASN 132 HD21 -0.03 -0.04 -0.14 -0.04 7.03 6.78 3hstA1 ASN 132 HD22 -0.05 0.12 -0.05 -0.04 7.74 7.71 3hstA1 PRO 133 HA -0.21 0.07 0.23 -0.51 4.44 4.02 3hstA1 PRO 133 HB2 -0.36 0.06 -0.10 -0.04 2.28 1.84 3hstA1 PRO 133 HB3 -0.84 0.04 -0.06 -0.04 2.02 1.12 3hstA1 PRO 133 HG2 -0.37 0.01 -0.11 -0.04 2.03 1.52 3hstA1 PRO 133 HG3 -1.02 -0.00 -0.08 -0.04 2.03 0.88 3hstA1 PRO 133 HD2 -0.32 0.05 0.08 -0.04 3.68 3.45 3hstA1 PRO 133 HD3 -0.73 0.30 -0.14 -0.04 3.65 3.03 3hstA1 PRO 134 HA -0.10 0.03 0.38 -0.51 4.44 4.23 3hstA1 PRO 134 HB2 -0.13 0.11 -0.03 -0.04 2.28 2.19 3hstA1 PRO 134 HB3 -0.08 -0.02 0.06 -0.04 2.02 1.93 3hstA1 PRO 134 HG2 -0.19 0.03 -0.00 -0.04 2.03 1.83 3hstA1 PRO 134 HG3 -0.11 0.01 -0.01 -0.04 2.03 1.88 3hstA1 PRO 134 HD2 -0.15 0.10 0.11 -0.04 3.68 3.70 3hstA1 PRO 134 HD3 -0.10 0.15 0.12 -0.04 3.65 3.78 3hstA1 LYS 135 H -0.08 0.09 0.17 -0.55 8.42 8.04 3hstA1 LYS 135 HA -0.10 0.23 0.56 -0.75 4.32 4.27 3hstA1 LYS 135 HB2 -0.05 -0.06 0.11 -0.04 1.87 1.82 3hstA1 LYS 135 HB3 -0.05 -0.02 0.02 -0.04 1.79 1.71 3hstA1 LYS 135 HG2 -0.08 0.10 -0.03 -0.04 1.46 1.41 3hstA1 LYS 135 HG3 -0.05 -0.02 0.00 -0.04 1.46 1.35 3hstA1 LYS 135 HD2 -0.05 -0.03 0.00 -0.04 1.69 1.57 3hstA1 LYS 135 HD3 -0.07 0.05 0.04 -0.04 1.68 1.66 3hstA1 LYS 135 HE2 -0.09 0.11 -0.10 -0.04 2.99 2.87 3hstA1 LYS 135 HE3 -0.06 -0.03 -0.04 -0.04 2.99 2.82 3hstA1 THR 136 H -0.08 0.10 -0.06 -0.55 8.28 7.69 3hstA1 THR 136 HA -0.01 0.14 0.97 -0.75 4.39 4.73 3hstA1 THR 136 HB 0.03 -0.02 0.09 -0.04 4.32 4.39 3hstA1 THR 136 HG23 -0.01 0.04 -0.16 -0.04 1.22 1.04 3hstA1 TRP 137 H 0.20 0.79 0.22 -0.55 7.97 8.63 3hstA1 TRP 137 HA 0.01 0.13 0.65 -0.75 4.62 4.66 3hstA1 TRP 137 HB2 -0.21 0.01 0.20 -0.04 3.23 3.19 3hstA1 TRP 137 HB3 -0.48 -0.00 -0.02 -0.04 3.23 2.68 3hstA1 TRP 137 HD1 -0.04 0.14 -0.68 -0.04 7.22 6.59 3hstA1 TRP 137 HE1 -0.09 0.06 -0.19 -0.04 10.20 9.95 3hstA1 TRP 137 HE3 0.30 -0.03 -0.03 -0.04 7.59 7.79 3hstA1 TRP 137 HZ2 -0.18 0.01 -0.10 -0.04 7.44 7.13 3hstA1 TRP 137 HZ3 0.25 0.00 -0.09 -0.04 7.13 7.24 3hstA1 TRP 137 HH2 -0.28 0.00 -0.10 -0.04 7.19 6.77 3hstA1 GLU 138 H 0.10 0.10 -0.06 -0.55 8.60 8.20 3hstA1 GLU 138 HA 0.37 0.12 0.28 -0.75 4.29 4.31 3hstA1 GLU 138 HB2 0.06 -0.03 0.03 -0.04 2.09 2.11 3hstA1 GLU 138 HB3 0.11 0.07 0.02 -0.04 1.99 2.15 3hstA1 GLU 138 HG2 0.04 0.06 0.04 -0.04 2.34 2.44 3hstA1 GLU 138 HG3 0.06 0.05 0.05 -0.04 2.34 2.47 3hstA1 GLU 139 H 0.06 0.15 -0.48 -0.55 8.60 7.79 3hstA1 GLU 139 HA 0.05 0.16 0.74 -0.75 4.29 4.48 3hstA1 GLU 139 HB2 -0.00 0.03 0.14 -0.04 2.09 2.22 3hstA1 GLU 139 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 3hstA1 GLU 139 HG2 -0.02 0.12 0.05 -0.04 2.34 2.45 3hstA1 GLU 139 HG3 -0.04 0.08 -0.01 -0.04 2.34 2.33 3hstA1 ILE 140 H 0.13 0.49 -0.28 -0.55 8.25 8.04 3hstA1 ILE 140 HA -0.02 0.02 0.28 -0.75 4.18 3.71 3hstA1 ILE 140 HB 0.23 0.23 0.17 -0.04 1.89 2.48 3hstA1 ILE 140 HG12 -0.11 -0.02 -0.01 -0.04 1.49 1.31 3hstA1 ILE 140 HG13 -0.07 0.04 0.10 -0.04 1.21 1.24 3hstA1 ILE 140 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.83 3hstA1 ILE 140 HD13 -0.38 -0.02 -0.00 -0.04 0.88 0.44 3hstA1 PRO 141 HA -0.93 0.07 0.48 -0.51 4.44 3.56 3hstA1 PRO 141 HB2 -0.04 0.02 0.04 -0.04 2.28 2.27 3hstA1 PRO 141 HB3 -0.16 0.06 0.07 -0.04 2.02 1.96 3hstA1 PRO 141 HG2 0.12 0.06 0.05 -0.04 2.03 2.21 3hstA1 PRO 141 HG3 -0.06 0.03 0.04 -0.04 2.03 2.00 3hstA1 PRO 141 HD2 0.15 0.21 -0.29 -0.04 3.68 3.71 3hstA1 PRO 141 HD3 0.25 0.18 0.11 -0.04 3.65 4.14 3hstA1 ALA 142 H -0.03 0.21 -0.34 -0.55 8.40 7.69 3hstA1 ALA 142 HA -0.01 0.05 0.29 -0.75 4.34 3.93 3hstA1 ALA 142 HB3 0.00 0.03 0.06 -0.04 1.41 1.47 3hstA1 LEU 143 H -0.03 0.43 -0.02 -0.55 8.37 8.21 3hstA1 LEU 143 HA -0.01 0.04 0.57 -0.75 4.35 4.19 3hstA1 LEU 143 HB2 -0.02 0.04 0.15 -0.04 1.64 1.76 3hstA1 LEU 143 HB3 -0.03 0.10 0.20 -0.04 1.64 1.87 3hstA1 LEU 143 HG -0.00 -0.05 -0.07 -0.04 1.64 1.48 3hstA1 LEU 143 HD13 -0.01 0.00 0.06 -0.04 0.93 0.94 3hstA1 LEU 143 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 3hstA1 ASP 144 H -0.07 0.65 -0.08 -0.55 8.40 8.35 3hstA1 ASP 144 HA 0.03 -0.13 0.51 -0.75 4.63 4.29 3hstA1 ASP 144 HB2 -0.04 -0.01 0.21 -0.04 2.71 2.82 3hstA1 ASP 144 HB3 -0.05 0.19 0.20 -0.04 2.70 3.00 3hstA1 LYS 145 H 0.01 0.33 -0.26 -0.55 8.42 7.95 3hstA1 LYS 145 HA 0.07 0.05 0.48 -0.75 4.32 4.16 3hstA1 LYS 145 HB2 0.03 0.15 0.16 -0.04 1.87 2.17 3hstA1 LYS 145 HB3 0.04 -0.05 0.05 -0.04 1.79 1.79 3hstA1 LYS 145 HG2 0.11 -0.02 0.04 -0.04 1.46 1.55 3hstA1 LYS 145 HG3 0.16 0.10 0.06 -0.04 1.46 1.75 3hstA1 LYS 145 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 3hstA1 LYS 145 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 3hstA1 LYS 145 HE2 0.10 0.00 0.00 -0.04 2.99 3.05 3hstA1 LYS 145 HE3 0.18 0.02 -0.04 -0.04 2.99 3.10 3hstA1 GLU 146 H 0.01 0.32 -0.09 -0.55 8.60 8.30 3hstA1 GLU 146 HA 0.01 0.02 0.62 -0.75 4.29 4.20 3hstA1 GLU 146 HB2 0.01 0.09 0.23 -0.04 2.09 2.38 3hstA1 GLU 146 HB3 0.01 -0.01 0.05 -0.04 1.99 1.99 3hstA1 GLU 146 HG2 0.01 0.14 0.13 -0.04 2.34 2.57 3hstA1 GLU 146 HG3 0.00 -0.04 0.06 -0.04 2.34 2.32 3hstA1 LEU 147 H 0.02 0.57 -0.02 -0.55 8.37 8.40 3hstA1 LEU 147 HA 0.02 0.03 0.32 -0.75 4.35 3.96 3hstA1 LEU 147 HB2 0.03 -0.04 -0.06 -0.04 1.64 1.53 3hstA1 LEU 147 HB3 0.03 -0.06 -0.42 -0.04 1.64 1.14 3hstA1 LEU 147 HG 0.02 -0.01 -0.02 -0.04 1.64 1.59 3hstA1 LEU 147 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.73 3hstA1 LEU 147 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 3hstA1 LYS 148 H 0.04 0.65 0.04 -0.55 8.42 8.59 3hstA1 LYS 148 HA 0.03 0.17 0.51 -0.75 4.32 4.28 3hstA1 LYS 148 HB2 0.04 0.01 0.19 -0.04 1.87 2.07 3hstA1 LYS 148 HB3 0.03 -0.08 0.04 -0.04 1.79 1.73 3hstA1 LYS 148 HG2 0.07 0.18 0.26 -0.04 1.46 1.93 3hstA1 LYS 148 HG3 0.08 -0.07 0.02 -0.04 1.46 1.45 3hstA1 LYS 148 HD2 0.03 -0.06 0.02 -0.04 1.69 1.64 3hstA1 LYS 148 HD3 0.04 0.10 -0.02 -0.04 1.68 1.76 3hstA1 LYS 148 HE2 0.09 -0.12 0.13 -0.04 2.99 3.05 3hstA1 LYS 148 HE3 0.05 0.15 0.07 -0.04 2.99 3.22 3hstA1 ALA 149 H 0.02 0.39 -0.18 -0.55 8.40 8.09 3hstA1 ALA 149 HA 0.01 -0.05 0.39 -0.75 4.34 3.94 3hstA1 ALA 149 HB3 0.01 0.03 0.15 -0.04 1.41 1.57 3hstA1 LYS 150 H 0.01 0.42 -0.79 -0.55 8.42 7.50 3hstA1 LYS 150 HA 0.01 0.09 0.87 -0.75 4.32 4.52 3hstA1 LYS 150 HB2 0.01 -0.01 0.04 -0.04 1.87 1.86 3hstA1 LYS 150 HB3 0.01 0.06 0.08 -0.04 1.79 1.89 3hstA1 LYS 150 HG2 0.00 -0.01 0.12 -0.04 1.46 1.52 3hstA1 LYS 150 HG3 0.00 -0.04 0.10 -0.04 1.46 1.48 3hstA1 LYS 150 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.62 3hstA1 LYS 150 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 3hstA1 LYS 150 HE2 0.01 0.07 -0.01 -0.04 2.99 3.02 3hstA1 LYS 150 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3hstA1 GLY 151 H 0.01 0.99 0.18 -0.55 8.43 9.06 3hstA1 GLY 151 HA2 0.01 -0.04 0.37 -0.51 4.01 3.83 3hstA1 GLY 151 HA3 0.00 0.05 0.72 -0.51 4.01 4.28 3hstA1 LYS 152 H 0.01 0.38 -0.02 -0.55 8.42 8.24 3hstA1 LYS 152 HA 0.01 0.28 0.97 -0.75 4.32 4.83 3hstA1 LYS 152 HB2 0.01 -0.09 -0.12 -0.04 1.87 1.63 3hstA1 LYS 152 HB3 0.01 0.06 -0.05 -0.04 1.79 1.77 3hstA1 LYS 152 HG2 -0.00 0.06 -0.26 -0.04 1.46 1.22 3hstA1 LYS 152 HG3 0.00 0.01 -0.29 -0.04 1.46 1.15 3hstA1 LYS 152 HD2 -0.00 -0.09 -0.08 -0.04 1.69 1.48 3hstA1 LYS 152 HD3 -0.01 0.09 -0.08 -0.04 1.68 1.63 3hstA1 LYS 152 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 3hstA1 LYS 152 HE3 -0.02 -0.07 -0.00 -0.04 2.99 2.86 3hstA1 SER 153 H 0.04 0.52 0.33 -0.55 8.46 8.80 3hstA1 SER 153 HA 0.05 0.20 0.97 -0.75 4.49 4.96 3hstA1 SER 153 HB2 0.07 0.04 0.11 -0.04 3.95 4.13 3hstA1 SER 153 HB3 0.05 0.07 -0.07 -0.04 3.93 3.93 3hstA1 ALA 154 H 0.06 0.20 0.20 -0.55 8.40 8.32 3hstA1 ALA 154 HA 0.05 0.07 0.44 -0.75 4.34 4.14 3hstA1 ALA 154 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 3hstA1 LEU 155 H 0.10 0.26 -0.04 -0.55 8.37 8.14 3hstA1 LEU 155 HA 0.12 0.25 0.86 -0.75 4.35 4.83 3hstA1 LEU 155 HB2 0.04 0.06 -0.37 -0.04 1.64 1.32 3hstA1 LEU 155 HB3 0.14 -0.01 -0.07 -0.04 1.64 1.66 3hstA1 LEU 155 HG 0.43 -0.05 -0.49 -0.04 1.64 1.49 3hstA1 LEU 155 HD13 0.02 0.03 -0.33 -0.04 0.93 0.61 3hstA1 LEU 155 HD23 0.14 -0.00 -0.16 -0.04 0.89 0.82 3hstA1 MET 156 H 0.16 0.64 0.23 -0.55 8.47 8.95 3hstA1 MET 156 HA 0.08 0.10 0.83 -0.75 4.52 4.78 3hstA1 MET 156 HB2 0.10 0.09 0.14 -0.04 2.15 2.44 3hstA1 MET 156 HB3 0.04 -0.10 0.01 -0.04 2.03 1.93 3hstA1 MET 156 HG2 0.05 0.11 -0.04 -0.04 2.63 2.72 3hstA1 MET 156 HG3 0.08 -0.00 -0.29 -0.04 2.56 2.31 3hstA1 MET 156 HE3 -0.00 -0.04 -0.09 -0.04 2.10 1.93 3hstA1 PHE 157 H -0.12 0.28 0.12 -0.55 8.34 8.07 3hstA1 PHE 157 HA -0.10 0.13 0.55 -0.75 4.62 4.45 3hstA1 PHE 157 HB2 0.02 0.09 0.20 -0.04 3.15 3.41 3hstA1 PHE 157 HB3 0.03 -0.02 -0.16 -0.04 3.06 2.86 3hstA1 PHE 157 HD2 0.15 -0.03 -0.30 -0.04 7.28 7.06 3hstA1 PHE 157 HE2 0.32 -0.00 -0.30 -0.04 7.38 7.35 3hstA1 PHE 157 HZ 0.21 -0.01 -0.12 -0.04 7.32 7.36 3hstA1 ASN 158 H -0.22 0.20 0.08 -0.55 8.53 8.04 3hstA1 ASN 158 HA -0.18 0.03 0.13 -0.75 4.76 3.98 3hstA1 ASN 158 HB2 -0.39 0.02 0.01 -0.04 2.88 2.47 3hstA1 ASN 158 HB3 -1.40 0.06 0.18 -0.04 2.79 1.60 3hstA1 ASN 158 HD21 0.13 0.04 0.06 -0.04 7.03 7.21 3hstA1 ASN 158 HD22 0.10 0.08 0.07 -0.04 7.74 7.95 3hstA1 LEU 159 H -0.17 0.56 0.25 -0.55 8.37 8.46 3hstA1 LEU 159 HA -0.10 0.09 0.56 -0.75 4.35 4.15 3hstA1 LEU 159 HB2 -0.12 0.17 0.05 -0.04 1.64 1.70 3hstA1 LEU 159 HB3 -0.09 -0.02 0.06 -0.04 1.64 1.55 3hstA1 LEU 159 HG -0.38 0.09 0.06 -0.04 1.64 1.37 3hstA1 LEU 159 HD13 -0.16 0.06 -0.10 -0.04 0.93 0.68 3hstA1 LEU 159 HD23 -0.73 -0.03 -0.19 -0.04 0.89 -0.10 3hstA1 GLN 160 H 0.01 -0.09 -0.16 -0.55 8.47 7.68 3hstA1 GLN 160 HA 0.05 0.25 0.48 -0.75 4.36 4.39 3hstA1 GLN 160 HB2 0.06 -0.16 0.09 -0.04 2.15 2.09 3hstA1 GLN 160 HB3 0.05 0.03 0.08 -0.04 2.02 2.14 3hstA1 GLN 160 HG2 -0.00 0.07 -0.03 -0.04 2.40 2.40 3hstA1 GLN 160 HG3 0.02 -0.06 -0.03 -0.04 2.39 2.28 3hstA1 GLN 160 HE21 -0.01 0.43 0.13 -0.04 6.97 7.48 3hstA1 GLN 160 HE22 -0.03 0.07 -0.42 -0.04 7.69 7.28 3hstA1 GLU 161 H 0.21 0.12 -0.22 -0.55 8.60 8.17 3hstA1 GLU 161 HA 0.14 0.26 0.68 -0.75 4.29 4.62 3hstA1 GLU 161 HB2 0.53 -0.02 0.11 -0.04 2.09 2.67 3hstA1 GLU 161 HB3 0.24 -0.05 0.02 -0.04 1.99 2.15 3hstA1 GLU 161 HG2 0.13 -0.06 -0.14 -0.04 2.34 2.23 3hstA1 GLU 161 HG3 0.17 -0.03 0.01 -0.04 2.34 2.44 3hstA1 PRO 162 HA 0.32 0.12 0.23 -0.51 4.44 4.60 3hstA1 PRO 162 HB2 0.57 0.02 -0.09 -0.04 2.28 2.75 3hstA1 PRO 162 HB3 0.26 0.10 -0.15 -0.04 2.02 2.19 3hstA1 PRO 162 HG2 0.41 -0.01 0.09 -0.04 2.03 2.48 3hstA1 PRO 162 HG3 0.21 0.17 0.09 -0.04 2.03 2.45 3hstA1 PRO 162 HD2 0.05 0.02 0.22 -0.04 3.68 3.94 3hstA1 PRO 162 HD3 0.14 0.31 0.28 -0.04 3.65 4.33 3hstA1 TYR 163 H 0.14 0.10 -0.35 -0.55 8.29 7.63 3hstA1 TYR 163 HA 0.28 0.07 0.43 -0.75 4.56 4.58 3hstA1 TYR 163 HB2 -0.54 -0.01 0.06 -0.04 3.06 2.52 3hstA1 TYR 163 HB3 -0.30 -0.02 -0.01 -0.04 2.98 2.60 3hstA1 TYR 163 HD2 -0.72 -0.01 -0.04 -0.04 7.15 6.33 3hstA1 TYR 163 HE2 0.06 0.06 -0.04 -0.04 6.85 6.88 3hstA1 PHE 164 H 0.51 0.40 -0.27 -0.55 8.34 8.43 3hstA1 PHE 164 HA 0.10 0.11 0.44 -0.75 4.62 4.51 3hstA1 PHE 164 HB2 0.40 0.31 0.10 -0.04 3.15 3.92 3hstA1 PHE 164 HB3 0.52 -0.03 -0.01 -0.04 3.06 3.50 3hstA1 PHE 164 HD2 0.27 0.11 0.02 -0.04 7.28 7.64 3hstA1 PHE 164 HE2 0.35 -0.03 0.05 -0.04 7.38 7.70 3hstA1 PHE 164 HZ 0.57 -0.04 0.03 -0.04 7.32 7.84 3hstA1 THR 165 H 0.43 0.15 -0.16 -0.55 8.28 8.16 3hstA1 THR 165 HA 0.31 0.16 0.70 -0.75 4.39 4.80 3hstA1 THR 165 HB 0.16 -0.04 0.02 -0.04 4.32 4.42 3hstA1 THR 165 HG23 0.32 0.03 -0.08 -0.04 1.22 1.44 3hstA1 TRP 166 H 0.47 0.46 -0.06 -0.55 7.97 8.30 3hstA1 TRP 166 HA 0.06 -0.06 0.37 -0.75 4.62 4.24 3hstA1 TRP 166 HB2 0.37 0.04 0.03 -0.04 3.23 3.63 3hstA1 TRP 166 HB3 0.25 0.09 0.08 -0.04 3.23 3.61 3hstA1 TRP 166 HD1 -0.15 -0.04 -0.10 -0.04 7.22 6.88 3hstA1 TRP 166 HE1 -1.14 0.09 -0.11 -0.04 10.20 8.99 3hstA1 TRP 166 HE3 0.09 0.00 -0.06 -0.04 7.59 7.58 3hstA1 TRP 166 HZ2 -0.26 -0.08 -0.26 -0.04 7.44 6.80 3hstA1 TRP 166 HZ3 0.07 0.02 -0.12 -0.04 7.13 7.06 3hstA1 TRP 166 HH2 0.03 0.06 -0.55 -0.04 7.19 6.69 3hstA1 PRO 167 HA -0.09 0.21 -0.08 -0.51 4.44 3.96 3hstA1 PRO 167 HB2 0.07 0.03 -0.19 -0.04 2.28 2.15 3hstA1 PRO 167 HB3 0.05 0.07 -0.22 -0.04 2.02 1.87 3hstA1 PRO 167 HG2 0.05 0.16 -0.09 -0.04 2.03 2.11 3hstA1 PRO 167 HG3 0.02 -0.01 -0.03 -0.04 2.03 1.96 3hstA1 PRO 167 HD2 0.16 -0.01 -0.77 -0.04 3.68 3.02 3hstA1 PRO 167 HD3 0.20 0.23 0.02 -0.04 3.65 4.05 3hstA1 LEU 168 H -0.15 0.24 -0.34 -0.55 8.37 7.58 3hstA1 LEU 168 HA -0.39 0.08 0.65 -0.75 4.35 3.94 3hstA1 LEU 168 HB2 -0.96 -0.01 0.02 -0.04 1.64 0.65 3hstA1 LEU 168 HB3 -0.46 0.18 0.05 -0.04 1.64 1.37 3hstA1 LEU 168 HG -0.74 0.03 -0.22 -0.04 1.64 0.66 3hstA1 LEU 168 HD13 -1.68 -0.02 -0.00 -0.04 0.93 -0.81 3hstA1 LEU 168 HD23 -1.14 -0.02 -0.05 -0.04 0.89 -0.36 3hstA1 ILE 169 H -0.36 0.39 -0.06 -0.55 8.25 7.67 3hstA1 ILE 169 HA -0.31 -0.03 0.47 -0.75 4.18 3.56 3hstA1 ILE 169 HB -0.51 0.03 0.08 -0.04 1.89 1.45 3hstA1 ILE 169 HG12 -0.12 -0.03 -0.04 -0.04 1.49 1.26 3hstA1 ILE 169 HG13 -0.15 0.07 -0.12 -0.04 1.21 0.96 3hstA1 ILE 169 HG23 -0.30 -0.00 -0.05 -0.04 0.93 0.53 3hstA1 ILE 169 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.82 3hstA1 ALA 170 H -0.83 0.64 -0.18 -0.55 8.40 7.48 3hstA1 ALA 170 HA -0.51 -0.09 0.49 -0.75 4.34 3.47 3hstA1 ALA 170 HB3 -0.87 0.03 0.02 -0.04 1.41 0.56 3hstA1 ALA 171 H -0.23 0.21 -0.41 -0.55 8.40 7.42 3hstA1 ALA 171 HA -0.06 0.23 0.20 -0.75 4.34 3.95 3hstA1 ALA 171 HB3 0.05 0.00 -0.03 -0.04 1.41 1.40 3hstA1 ASP 172 H 0.01 0.17 -0.23 -0.55 8.40 7.80 3hstA1 ASP 172 HA -0.05 0.21 0.56 -0.75 4.63 4.60 3hstA1 ASP 172 HB2 -0.05 -0.02 -0.05 -0.04 2.71 2.56 3hstA1 ASP 172 HB3 0.08 0.05 0.08 -0.04 2.70 2.87 3hstA1 GLY 173 H -0.07 0.28 -0.52 -0.55 8.43 7.57 3hstA1 GLY 173 HA2 0.01 0.15 0.14 -0.51 4.01 3.80 3hstA1 GLY 173 HA3 0.01 0.07 0.93 -0.51 4.01 4.52 3hstA1 GLY 174 H -0.15 0.18 -0.02 -0.55 8.43 7.89 3hstA1 GLY 174 HA2 -0.09 0.12 0.66 -0.51 4.01 4.19 3hstA1 GLY 174 HA3 -0.29 0.03 0.13 -0.51 4.01 3.37 3hstA1 TYR 175 H -0.14 0.46 0.17 -0.55 8.29 8.23 3hstA1 TYR 175 HA 0.33 0.15 0.30 -0.75 4.56 4.59 3hstA1 TYR 175 HB2 0.11 -0.09 -0.02 -0.04 3.06 3.03 3hstA1 TYR 175 HB3 0.07 0.23 -0.10 -0.04 2.98 3.15 3hstA1 TYR 175 HD2 0.05 0.09 -0.43 -0.04 7.15 6.82 3hstA1 TYR 175 HE2 0.06 0.04 -0.19 -0.04 6.85 6.72 3hstA1 ALA 176 H 0.19 0.20 0.03 -0.55 8.40 8.27 3hstA1 ALA 176 HA -0.48 0.11 0.61 -0.75 4.34 3.82 3hstA1 ALA 176 HB3 -1.10 0.01 0.08 -0.04 1.41 0.36 3hstA1 PHE 177 H 0.15 0.23 0.02 -0.55 8.34 8.20 3hstA1 PHE 177 HA 0.14 0.41 0.93 -0.75 4.62 5.35 3hstA1 PHE 177 HB2 -0.10 -0.08 -0.04 -0.04 3.15 2.89 3hstA1 PHE 177 HB3 0.10 0.02 -0.21 -0.04 3.06 2.93 3hstA1 PHE 177 HD2 -0.19 0.04 -0.14 -0.04 7.28 6.96 3hstA1 PHE 177 HE2 -0.15 0.08 -0.18 -0.04 7.38 7.09 3hstA1 PHE 177 HZ -0.03 0.18 -0.05 -0.04 7.32 7.38 3hstA1 LYS 178 H 0.44 0.59 0.20 -0.55 8.42 9.09 3hstA1 LYS 178 HA -0.02 0.01 0.45 -0.75 4.32 4.01 3hstA1 LYS 178 HB2 0.17 0.03 0.06 -0.04 1.87 2.09 3hstA1 LYS 178 HB3 0.20 -0.02 0.23 -0.04 1.79 2.15 3hstA1 LYS 178 HG2 0.05 -0.02 -0.07 -0.04 1.46 1.37 3hstA1 LYS 178 HG3 0.03 -0.01 -0.50 -0.04 1.46 0.93 3hstA1 LYS 178 HD2 -0.10 0.10 -0.10 -0.04 1.69 1.55 3hstA1 LYS 178 HD3 -0.34 -0.02 -0.01 -0.04 1.68 1.27 3hstA1 LYS 178 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 3hstA1 LYS 178 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.85 3hstA1 TYR 179 H 0.16 0.17 0.21 -0.55 8.29 8.28 3hstA1 TYR 179 HA -0.10 0.19 0.77 -0.75 4.56 4.68 3hstA1 TYR 179 HB2 0.22 0.04 0.13 -0.04 3.06 3.40 3hstA1 TYR 179 HB3 0.00 0.00 0.20 -0.04 2.98 3.14 3hstA1 TYR 179 HD2 -0.85 0.14 0.03 -0.04 7.15 6.42 3hstA1 TYR 179 HE2 -0.36 0.01 -0.23 -0.04 6.85 6.24 3hstA1 GLU 180 H -0.40 0.23 0.04 -0.55 8.60 7.92 3hstA1 GLU 180 HA -0.20 0.26 0.73 -0.75 4.29 4.33 3hstA1 GLU 180 HB2 -0.14 -0.07 0.01 -0.04 2.09 1.84 3hstA1 GLU 180 HB3 -0.14 0.04 -0.01 -0.04 1.99 1.85 3hstA1 GLU 180 HG2 -0.06 0.02 -0.06 -0.04 2.34 2.20 3hstA1 GLU 180 HG3 -0.07 0.04 -0.24 -0.04 2.34 2.04 3hstA1 ASN 181 H -0.38 0.01 -0.04 -0.55 8.53 7.57 3hstA1 ASN 181 HA -0.25 0.37 1.21 -0.75 4.76 5.33 3hstA1 ASN 181 HB2 -0.12 -0.04 0.06 -0.04 2.88 2.73 3hstA1 ASN 181 HB3 -0.11 0.03 0.05 -0.04 2.79 2.73 3hstA1 ASN 181 HD21 -0.07 -0.02 -0.02 -0.04 7.03 6.89 3hstA1 ASN 181 HD22 -0.08 -0.00 0.03 -0.04 7.74 7.64 3hstA1 GLY 182 H -0.59 0.23 -0.02 -0.55 8.43 7.49 3hstA1 GLY 182 HA2 0.25 0.04 0.34 -0.51 4.01 4.13 3hstA1 GLY 182 HA3 -0.02 0.09 0.54 -0.51 4.01 4.11 3hstA1 LYS 183 H -0.69 -0.16 -0.47 -0.55 8.42 6.55 3hstA1 LYS 183 HA -0.03 0.26 0.80 -0.75 4.32 4.59 3hstA1 LYS 183 HB2 -0.15 -0.09 -0.05 -0.04 1.87 1.53 3hstA1 LYS 183 HB3 -0.07 -0.00 0.01 -0.04 1.79 1.69 3hstA1 LYS 183 HG2 0.01 0.01 0.14 -0.04 1.46 1.57 3hstA1 LYS 183 HG3 -0.04 0.14 -0.08 -0.04 1.46 1.44 3hstA1 LYS 183 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.56 3hstA1 LYS 183 HD3 0.00 0.00 0.04 -0.04 1.68 1.69 3hstA1 LYS 183 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.96 3hstA1 LYS 183 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 3hstA1 TYR 184 H 0.10 0.28 0.17 -0.55 8.29 8.28 3hstA1 TYR 184 HA 0.17 0.28 0.81 -0.75 4.56 5.07 3hstA1 TYR 184 HB2 0.02 -0.05 0.01 -0.04 3.06 3.00 3hstA1 TYR 184 HB3 0.02 0.03 -0.16 -0.04 2.98 2.83 3hstA1 TYR 184 HD2 0.18 0.04 -0.18 -0.04 7.15 7.15 3hstA1 TYR 184 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.80 3hstA1 ASP 185 H 0.24 0.63 0.14 -0.55 8.40 8.86 3hstA1 ASP 185 HA 0.08 0.11 0.85 -0.75 4.63 4.92 3hstA1 ASP 185 HB2 0.08 0.04 0.06 -0.04 2.71 2.85 3hstA1 ASP 185 HB3 0.16 0.06 0.28 -0.04 2.70 3.16 3hstA1 ILE 186 H 0.02 0.23 0.14 -0.55 8.25 8.09 3hstA1 ILE 186 HA -0.01 0.11 0.22 -0.75 4.18 3.75 3hstA1 ILE 186 HB -0.09 0.11 0.10 -0.04 1.89 1.97 3hstA1 ILE 186 HG12 -0.01 -0.04 0.10 -0.04 1.49 1.49 3hstA1 ILE 186 HG13 0.03 0.06 -0.10 -0.04 1.21 1.15 3hstA1 ILE 186 HG23 -0.36 -0.00 -0.03 -0.04 0.93 0.49 3hstA1 ILE 186 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 3hstA1 LYS 187 H 0.11 -0.06 -0.38 -0.55 8.42 7.53 3hstA1 LYS 187 HA 0.11 0.32 0.83 -0.75 4.32 4.83 3hstA1 LYS 187 HB2 0.08 -0.08 0.04 -0.04 1.87 1.86 3hstA1 LYS 187 HB3 0.07 0.01 0.03 -0.04 1.79 1.86 3hstA1 LYS 187 HG2 0.06 0.10 0.05 -0.04 1.46 1.63 3hstA1 LYS 187 HG3 0.06 -0.03 -0.06 -0.04 1.46 1.38 3hstA1 LYS 187 HD2 0.04 0.02 0.01 -0.04 1.69 1.71 3hstA1 LYS 187 HD3 0.04 -0.04 0.00 -0.04 1.68 1.64 3hstA1 LYS 187 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.97 3hstA1 LYS 187 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 3hstA1 ASP 188 H 0.19 0.21 -0.20 -0.55 8.40 8.05 3hstA1 ASP 188 HA 0.14 0.16 0.81 -0.75 4.63 4.98 3hstA1 ASP 188 HB2 0.14 -0.03 0.05 -0.04 2.71 2.84 3hstA1 ASP 188 HB3 0.22 -0.04 0.27 -0.04 2.70 3.11 3hstA1 VAL 189 H 0.08 0.26 0.05 -0.55 8.24 8.09 3hstA1 VAL 189 HA -0.06 0.33 0.85 -0.75 4.13 4.49 3hstA1 VAL 189 HB 0.00 -0.01 0.11 -0.04 2.12 2.18 3hstA1 VAL 189 HG13 -0.11 -0.06 0.05 -0.04 0.97 0.81 3hstA1 VAL 189 HG23 -0.01 0.04 -0.21 -0.04 0.95 0.73 3hstA1 GLY 190 H -0.53 0.42 -0.10 -0.55 8.43 7.68 3hstA1 GLY 190 HA2 -0.61 0.11 0.72 -0.51 4.01 3.72 3hstA1 GLY 190 HA3 -2.02 -0.02 0.32 -0.51 4.01 1.78 3hstA1 VAL 191 H -0.12 0.19 -0.22 -0.55 8.24 7.54 3hstA1 VAL 191 HA 0.11 0.08 0.50 -0.75 4.13 4.07 3hstA1 VAL 191 HB 0.02 0.02 0.03 -0.04 2.12 2.15 3hstA1 VAL 191 HG13 0.04 0.02 -0.18 -0.04 0.97 0.81 3hstA1 VAL 191 HG23 0.32 0.03 -0.06 -0.04 0.95 1.20 3hstA1 ASP 192 H -0.07 0.09 -0.24 -0.55 8.40 7.64 3hstA1 ASP 192 HA -0.01 0.19 0.73 -0.75 4.63 4.79 3hstA1 ASP 192 HB2 -0.00 0.20 -0.26 -0.04 2.71 2.60 3hstA1 ASP 192 HB3 -0.01 0.01 -0.00 -0.04 2.70 2.66 3hstA1 ASN 193 H -0.06 0.14 -0.34 -0.55 8.53 7.72 3hstA1 ASN 193 HA -0.00 0.26 0.76 -0.75 4.76 5.02 3hstA1 ASN 193 HB2 0.02 -0.09 0.17 -0.04 2.88 2.95 3hstA1 ASN 193 HB3 -0.01 0.07 0.04 -0.04 2.79 2.86 3hstA1 ASN 193 HD21 0.05 0.39 0.17 -0.04 7.03 7.60 3hstA1 ASN 193 HD22 0.08 -0.04 0.05 -0.04 7.74 7.79 3hstA1 ALA 194 H 0.01 0.21 0.12 -0.55 8.40 8.19 3hstA1 ALA 194 HA 0.01 0.08 0.36 -0.75 4.34 4.03 3hstA1 ALA 194 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 3hstA1 GLY 195 H 0.00 0.15 -0.22 -0.55 8.43 7.81 3hstA1 GLY 195 HA2 0.01 0.09 0.21 -0.51 4.01 3.80 3hstA1 GLY 195 HA3 -0.01 0.16 -0.42 -0.51 4.01 3.23 3hstA1 ALA 196 H -0.04 0.06 -0.51 -0.55 8.40 7.37 3hstA1 ALA 196 HA -0.14 0.26 0.58 -0.75 4.34 4.28 3hstA1 ALA 196 HB3 -0.06 0.04 -0.05 -0.04 1.41 1.31 3hstA1 LYS 197 H -0.01 0.50 -0.21 -0.55 8.42 8.15 3hstA1 LYS 197 HA -0.01 0.01 0.39 -0.75 4.32 3.96 3hstA1 LYS 197 HB2 0.01 0.13 0.07 -0.04 1.87 2.04 3hstA1 LYS 197 HB3 0.01 -0.07 -0.09 -0.04 1.79 1.60 3hstA1 LYS 197 HG2 0.00 -0.09 -0.12 -0.04 1.46 1.22 3hstA1 LYS 197 HG3 -0.00 0.08 -0.12 -0.04 1.46 1.38 3hstA1 LYS 197 HD2 0.00 0.03 -0.29 -0.04 1.69 1.40 3hstA1 LYS 197 HD3 0.01 -0.06 -0.09 -0.04 1.68 1.49 3hstA1 LYS 197 HE2 0.01 -0.12 -0.05 -0.04 2.99 2.79 3hstA1 LYS 197 HE3 0.00 0.03 -0.07 -0.04 2.99 2.91 3hstA1 ALA 198 H 0.04 0.54 -0.12 -0.55 8.40 8.31 3hstA1 ALA 198 HA 0.12 0.01 0.44 -0.75 4.34 4.15 3hstA1 ALA 198 HB3 0.20 0.03 0.06 -0.04 1.41 1.66 3hstA1 GLY 199 H 0.02 0.45 -0.30 -0.55 8.43 8.05 3hstA1 GLY 199 HA2 -0.73 0.00 0.27 -0.51 4.01 3.05 3hstA1 GLY 199 HA3 -0.27 0.20 0.26 -0.51 4.01 3.69 3hstA1 LEU 200 H -0.09 0.63 -0.02 -0.55 8.37 8.34 3hstA1 LEU 200 HA -0.09 0.03 0.51 -0.75 4.35 4.05 3hstA1 LEU 200 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 3hstA1 LEU 200 HB3 -0.03 0.04 0.09 -0.04 1.64 1.71 3hstA1 LEU 200 HG -0.01 -0.04 -0.10 -0.04 1.64 1.45 3hstA1 LEU 200 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 3hstA1 LEU 200 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 3hstA1 THR 201 H -0.01 0.63 -0.23 -0.55 8.28 8.12 3hstA1 THR 201 HA -0.01 -0.02 0.53 -0.75 4.39 4.15 3hstA1 THR 201 HB 0.07 0.13 0.14 -0.04 4.32 4.62 3hstA1 THR 201 HG23 0.04 -0.02 -0.06 -0.04 1.22 1.13 3hstA1 PHE 202 H 0.04 0.58 -0.14 -0.55 8.34 8.27 3hstA1 PHE 202 HA -0.03 0.05 0.60 -0.75 4.62 4.48 3hstA1 PHE 202 HB2 -0.23 0.06 0.10 -0.04 3.15 3.04 3hstA1 PHE 202 HB3 -0.59 0.12 0.06 -0.04 3.06 2.61 3hstA1 PHE 202 HD2 -0.09 0.03 -0.14 -0.04 7.28 7.03 3hstA1 PHE 202 HE2 0.29 0.03 -0.07 -0.04 7.38 7.59 3hstA1 PHE 202 HZ 0.19 0.11 -0.21 -0.04 7.32 7.36 3hstA1 LEU 203 H -0.10 0.47 -0.14 -0.55 8.37 8.06 3hstA1 LEU 203 HA -0.04 0.03 0.48 -0.75 4.35 4.06 3hstA1 LEU 203 HB2 -0.12 0.01 0.08 -0.04 1.64 1.57 3hstA1 LEU 203 HB3 -0.07 0.06 0.13 -0.04 1.64 1.73 3hstA1 LEU 203 HG -0.01 -0.03 -0.17 -0.04 1.64 1.39 3hstA1 LEU 203 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.98 3hstA1 LEU 203 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 3hstA1 VAL 204 H -0.06 0.52 -0.26 -0.55 8.24 7.89 3hstA1 VAL 204 HA -0.04 0.04 0.38 -0.75 4.13 3.76 3hstA1 VAL 204 HB -0.03 0.03 0.16 -0.04 2.12 2.24 3hstA1 VAL 204 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.83 3hstA1 VAL 204 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.77 3hstA1 ASP 205 H -0.10 0.62 -0.15 -0.55 8.40 8.22 3hstA1 ASP 205 HA -0.07 0.01 0.62 -0.75 4.63 4.44 3hstA1 ASP 205 HB2 -0.23 0.12 0.21 -0.04 2.71 2.77 3hstA1 ASP 205 HB3 -0.14 -0.05 0.03 -0.04 2.70 2.49 3hstA1 LEU 206 H -0.20 0.45 -0.26 -0.55 8.37 7.81 3hstA1 LEU 206 HA 0.07 0.04 0.50 -0.75 4.35 4.20 3hstA1 LEU 206 HB2 -0.01 0.20 0.11 -0.04 1.64 1.90 3hstA1 LEU 206 HB3 0.11 -0.07 -0.12 -0.04 1.64 1.52 3hstA1 LEU 206 HG -0.41 0.15 0.00 -0.04 1.64 1.34 3hstA1 LEU 206 HD13 0.45 -0.02 -0.07 -0.04 0.93 1.25 3hstA1 LEU 206 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 3hstA1 ILE 207 H -0.05 0.35 -0.28 -0.55 8.25 7.72 3hstA1 ILE 207 HA -0.03 0.15 0.49 -0.75 4.18 4.04 3hstA1 ILE 207 HB -0.04 0.16 0.20 -0.04 1.89 2.18 3hstA1 ILE 207 HG12 -0.04 -0.13 -0.30 -0.04 1.49 0.98 3hstA1 ILE 207 HG13 -0.02 0.10 -0.04 -0.04 1.21 1.21 3hstA1 ILE 207 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.80 3hstA1 ILE 207 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 3hstA1 LYS 208 H -0.05 0.65 0.10 -0.55 8.42 8.57 3hstA1 LYS 208 HA -0.04 0.05 0.52 -0.75 4.32 4.09 3hstA1 LYS 208 HB2 -0.04 0.02 0.14 -0.04 1.87 1.96 3hstA1 LYS 208 HB3 -0.05 0.01 0.23 -0.04 1.79 1.94 3hstA1 LYS 208 HG2 -0.04 0.03 -0.25 -0.04 1.46 1.16 3hstA1 LYS 208 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.40 3hstA1 LYS 208 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 3hstA1 LYS 208 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 3hstA1 LYS 208 HE2 -0.03 0.05 0.06 -0.04 2.99 3.02 3hstA1 LYS 208 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.91 3hstA1 ASN 209 H -0.09 0.42 -0.29 -0.55 8.53 8.02 3hstA1 ASN 209 HA -0.13 0.12 0.60 -0.75 4.76 4.59 3hstA1 ASN 209 HB2 -0.17 0.01 0.13 -0.04 2.88 2.81 3hstA1 ASN 209 HB3 -0.22 -0.04 0.19 -0.04 2.79 2.69 3hstA1 ASN 209 HD21 -0.02 -0.06 -0.03 -0.04 7.03 6.88 3hstA1 ASN 209 HD22 -0.05 0.05 -0.03 -0.04 7.74 7.66 3hstA1 LYS 210 H -0.13 0.43 -0.74 -0.55 8.42 7.43 3hstA1 LYS 210 HA -0.09 0.15 0.35 -0.75 4.32 3.97 3hstA1 LYS 210 HB2 -0.14 0.10 -0.32 -0.04 1.87 1.46 3hstA1 LYS 210 HB3 -0.08 -0.06 0.18 -0.04 1.79 1.79 3hstA1 LYS 210 HG2 -0.05 -0.01 0.07 -0.04 1.46 1.42 3hstA1 LYS 210 HG3 -0.07 0.12 -0.03 -0.04 1.46 1.43 3hstA1 LYS 210 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 3hstA1 LYS 210 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.58 3hstA1 LYS 210 HE2 -0.03 -0.04 0.03 -0.04 2.99 2.90 3hstA1 LYS 210 HE3 -0.04 0.06 0.03 -0.04 2.99 3.00 3hstA1 HIS 211 H -0.21 0.45 -0.12 -0.55 8.41 7.98 3hstA1 HIS 211 HA 0.02 0.10 0.68 -0.75 4.63 4.67 3hstA1 HIS 211 HB2 0.02 -0.01 0.06 -0.04 3.26 3.29 3hstA1 HIS 211 HB3 0.05 -0.12 0.07 -0.04 3.20 3.16 3hstA1 HIS 211 HD2 -0.04 -0.05 0.05 -0.04 6.97 6.88 3hstA1 HIS 211 HE1 0.01 -0.01 0.02 -0.04 7.75 7.73 3hstA1 MET 212 H 0.03 0.37 -0.02 -0.55 8.47 8.29 3hstA1 MET 212 HA 0.04 0.17 0.47 -0.75 4.52 4.44 3hstA1 MET 212 HB2 0.02 -0.04 -0.21 -0.04 2.15 1.88 3hstA1 MET 212 HB3 -0.04 -0.10 0.08 -0.04 2.03 1.93 3hstA1 MET 212 HG2 0.13 0.34 0.06 -0.04 2.63 3.12 3hstA1 MET 212 HG3 0.17 -0.09 -0.38 -0.04 2.56 2.22 3hstA1 MET 212 HE3 0.09 -0.01 -0.11 -0.04 2.10 2.03 3hstA1 ASN 213 H -0.04 0.19 0.15 -0.55 8.53 8.29 3hstA1 ASN 213 HA -0.03 0.25 0.84 -0.75 4.76 5.08 3hstA1 ASN 213 HB2 -0.02 0.14 -0.08 -0.04 2.88 2.88 3hstA1 ASN 213 HB3 -0.03 -0.10 0.09 -0.04 2.79 2.71 3hstA1 ASN 213 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 3hstA1 ASN 213 HD22 -0.01 0.08 -0.04 -0.04 7.74 7.72 3hstA1 ALA 214 H -0.03 0.28 0.14 -0.55 8.40 8.24 3hstA1 ALA 214 HA -0.05 0.08 0.32 -0.75 4.34 3.94 3hstA1 ALA 214 HB3 -0.02 0.05 -0.00 -0.04 1.41 1.40 3hstA1 ASP 215 H -0.03 0.03 -0.46 -0.55 8.40 7.39 3hstA1 ASP 215 HA -0.02 0.22 0.69 -0.75 4.63 4.77 3hstA1 ASP 215 HB2 -0.01 -0.00 -0.02 -0.04 2.71 2.64 3hstA1 ASP 215 HB3 -0.01 -0.02 0.07 -0.04 2.70 2.70 3hstA1 THR 216 H -0.05 0.37 -0.14 -0.55 8.28 7.91 3hstA1 THR 216 HA -0.04 -0.03 0.43 -0.75 4.39 4.00 3hstA1 THR 216 HB -0.14 0.08 0.15 -0.04 4.32 4.37 3hstA1 THR 216 HG23 -0.07 -0.03 -0.12 -0.04 1.22 0.96 3hstA1 ASP 217 H -0.03 0.04 0.21 -0.55 8.40 8.07 3hstA1 ASP 217 HA -0.03 0.11 0.93 -0.75 4.63 4.88 3hstA1 ASP 217 HB2 0.04 -0.13 0.23 -0.04 2.71 2.81 3hstA1 ASP 217 HB3 0.01 0.26 -0.05 -0.04 2.70 2.88 3hstA1 TYR 218 H 0.13 0.21 0.19 -0.55 8.29 8.26 3hstA1 TYR 218 HA -0.10 0.10 0.49 -0.75 4.56 4.30 3hstA1 TYR 218 HB2 -0.02 0.01 0.20 -0.04 3.06 3.21 3hstA1 TYR 218 HB3 0.01 0.00 0.16 -0.04 2.98 3.11 3hstA1 TYR 218 HD2 0.00 -0.01 -0.06 -0.04 7.15 7.04 3hstA1 TYR 218 HE2 0.38 0.04 0.00 -0.04 6.85 7.24 3hstA1 SER 219 H 0.14 0.10 -0.07 -0.55 8.46 8.09 3hstA1 SER 219 HA 0.11 0.13 0.20 -0.75 4.49 4.17 3hstA1 SER 219 HB2 0.08 0.11 0.06 -0.04 3.95 4.16 3hstA1 SER 219 HB3 0.13 -0.01 0.09 -0.04 3.93 4.10 3hstA1 ILE 220 H 0.01 -0.04 -0.28 -0.55 8.25 7.39 3hstA1 ILE 220 HA 0.00 0.15 0.31 -0.75 4.18 3.89 3hstA1 ILE 220 HB -0.02 -0.31 0.16 -0.04 1.89 1.68 3hstA1 ILE 220 HG12 0.00 0.11 0.00 -0.04 1.49 1.56 3hstA1 ILE 220 HG13 0.01 -0.10 0.02 -0.04 1.21 1.10 3hstA1 ILE 220 HG23 -0.01 0.05 -0.14 -0.04 0.93 0.79 3hstA1 ILE 220 HD13 -0.00 0.03 0.00 -0.04 0.88 0.87 3hstA1 ALA 221 H -0.07 0.47 -0.14 -0.55 8.40 8.12 3hstA1 ALA 221 HA -0.01 0.06 0.29 -0.75 4.34 3.93 3hstA1 ALA 221 HB3 -0.10 0.06 -0.16 -0.04 1.41 1.17 3hstA1 GLU 222 H -0.15 0.46 -0.21 -0.55 8.60 8.15 3hstA1 GLU 222 HA -0.06 0.06 0.46 -0.75 4.29 3.99 3hstA1 GLU 222 HB2 -0.35 -0.04 0.07 -0.04 2.09 1.73 3hstA1 GLU 222 HB3 -0.06 0.02 0.10 -0.04 1.99 2.01 3hstA1 GLU 222 HG2 0.03 0.06 -0.35 -0.04 2.34 2.04 3hstA1 GLU 222 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.29 3hstA1 ALA 223 H 0.00 0.58 -0.02 -0.55 8.40 8.42 3hstA1 ALA 223 HA 0.03 0.05 0.47 -0.75 4.34 4.13 3hstA1 ALA 223 HB3 0.02 0.01 0.09 -0.04 1.41 1.48 3hstA1 ALA 224 H 0.03 0.34 -0.37 -0.55 8.40 7.85 3hstA1 ALA 224 HA 0.01 0.07 0.30 -0.75 4.34 3.97 3hstA1 ALA 224 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 3hstA1 PHE 225 H 0.16 0.43 -0.09 -0.55 8.34 8.29 3hstA1 PHE 225 HA -0.01 0.13 0.53 -0.75 4.62 4.52 3hstA1 PHE 225 HB2 -0.02 0.06 0.04 -0.04 3.15 3.20 3hstA1 PHE 225 HB3 -0.04 -0.01 0.10 -0.04 3.06 3.07 3hstA1 PHE 225 HD2 -0.04 0.04 -0.35 -0.04 7.28 6.89 3hstA1 PHE 225 HE2 -0.06 0.07 -0.32 -0.04 7.38 7.03 3hstA1 PHE 225 HZ -0.02 -0.00 -0.66 -0.04 7.32 6.60 3hstA1 ASN 226 H 0.12 0.60 -0.05 -0.55 8.53 8.66 3hstA1 ASN 226 HA -0.06 0.04 0.41 -0.75 4.76 4.40 3hstA1 ASN 226 HB2 0.03 0.03 0.07 -0.04 2.88 2.96 3hstA1 ASN 226 HB3 0.02 0.02 0.08 -0.04 2.79 2.86 3hstA1 ASN 226 HD21 0.06 -0.11 -0.19 -0.04 7.03 6.74 3hstA1 ASN 226 HD22 0.05 0.01 -0.15 -0.04 7.74 7.61 3hstA1 LYS 227 H -0.04 0.24 -0.54 -0.55 8.42 7.53 3hstA1 LYS 227 HA -0.04 0.17 0.82 -0.75 4.32 4.51 3hstA1 LYS 227 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 3hstA1 LYS 227 HB3 -0.02 -0.05 0.10 -0.04 1.79 1.78 3hstA1 LYS 227 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 3hstA1 LYS 227 HG3 -0.00 0.29 0.08 -0.04 1.46 1.78 3hstA1 LYS 227 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 3hstA1 LYS 227 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 3hstA1 LYS 227 HE2 0.01 -0.06 -0.06 -0.04 2.99 2.84 3hstA1 LYS 227 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 3hstA1 GLY 228 H -0.18 0.37 -0.22 -0.55 8.43 7.85 3hstA1 GLY 228 HA2 -0.24 0.03 0.32 -0.51 4.01 3.61 3hstA1 GLY 228 HA3 -0.12 0.07 0.48 -0.51 4.01 3.94 3hstA1 GLU 229 H -0.06 0.55 0.12 -0.55 8.60 8.66 3hstA1 GLU 229 HA -0.02 0.16 0.60 -0.75 4.29 4.27 3hstA1 GLU 229 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.11 3hstA1 GLU 229 HB3 0.00 -0.04 0.07 -0.04 1.99 1.98 3hstA1 GLU 229 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.32 3hstA1 GLU 229 HG3 -0.02 0.05 -0.20 -0.04 2.34 2.13 3hstA1 THR 230 H -0.02 0.25 -0.09 -0.55 8.28 7.86 3hstA1 THR 230 HA 0.05 0.26 0.85 -0.75 4.39 4.80 3hstA1 THR 230 HB 0.08 -0.06 -0.22 -0.04 4.32 4.08 3hstA1 THR 230 HG23 0.25 -0.02 -0.22 -0.04 1.22 1.19 3hstA1 ALA 231 H 0.09 0.55 0.23 -0.55 8.40 8.72 3hstA1 ALA 231 HA 0.08 0.01 0.39 -0.75 4.34 4.07 3hstA1 ALA 231 HB3 0.08 0.01 0.06 -0.04 1.41 1.53 3hstA1 MET 232 H 0.20 0.25 0.08 -0.55 8.47 8.45 3hstA1 MET 232 HA 0.26 0.26 1.05 -0.75 4.52 5.34 3hstA1 MET 232 HB2 0.03 -0.10 0.04 -0.04 2.15 2.07 3hstA1 MET 232 HB3 -0.01 0.01 0.10 -0.04 2.03 2.08 3hstA1 MET 232 HG2 0.15 0.06 -0.10 -0.04 2.63 2.69 3hstA1 MET 232 HG3 0.09 -0.01 -0.33 -0.04 2.56 2.26 3hstA1 MET 232 HE3 -0.06 -0.01 -0.12 -0.04 2.10 1.87 3hstA1 THR 233 H -0.32 0.90 0.44 -0.55 8.28 8.75 3hstA1 THR 233 HA 0.00 0.09 0.35 -0.75 4.39 4.08 3hstA1 THR 233 HB -0.13 0.09 0.05 -0.04 4.32 4.30 3hstA1 THR 233 HG23 -0.80 -0.02 -0.14 -0.04 1.22 0.22 3hstA1 ILE 234 H 0.05 0.18 0.17 -0.55 8.25 8.10 3hstA1 ILE 234 HA -0.08 0.32 1.13 -0.75 4.18 4.81 3hstA1 ILE 234 HB -0.24 -0.10 0.11 -0.04 1.89 1.61 3hstA1 ILE 234 HG12 -0.20 0.07 -0.10 -0.04 1.49 1.22 3hstA1 ILE 234 HG13 -0.29 -0.06 -0.33 -0.04 1.21 0.48 3hstA1 ILE 234 HG23 0.03 0.03 -0.12 -0.04 0.93 0.82 3hstA1 ILE 234 HD13 -0.63 0.01 -0.10 -0.04 0.88 0.11 3hstA1 ASN 235 H -0.01 0.62 0.31 -0.55 8.53 8.90 3hstA1 ASN 235 HA 0.30 0.02 0.63 -0.75 4.76 4.95 3hstA1 ASN 235 HB2 -0.05 0.01 -0.45 -0.04 2.88 2.35 3hstA1 ASN 235 HB3 -0.13 0.08 -0.08 -0.04 2.79 2.61 3hstA1 ASN 235 HD21 -0.08 -0.06 0.04 -0.04 7.03 6.89 3hstA1 ASN 235 HD22 -0.15 0.06 -0.03 -0.04 7.74 7.58 3hstA1 GLY 236 H -0.71 0.07 0.14 -0.55 8.43 7.38 3hstA1 GLY 236 HA2 -0.55 0.39 0.97 -0.51 4.01 4.31 3hstA1 GLY 236 HA3 -1.67 -0.02 0.25 -0.51 4.01 2.06 3hstA1 PRO 237 HA -3.01 0.07 0.22 -0.51 4.44 1.20 3hstA1 PRO 237 HB2 -0.45 0.14 -0.33 -0.04 2.28 1.60 3hstA1 PRO 237 HB3 -0.95 -0.09 -0.18 -0.04 2.02 0.76 3hstA1 PRO 237 HG2 -0.25 0.05 0.08 -0.04 2.03 1.86 3hstA1 PRO 237 HG3 -0.54 0.09 0.09 -0.04 2.03 1.62 3hstA1 PRO 237 HD2 -0.53 0.04 0.11 -0.04 3.68 3.26 3hstA1 PRO 237 HD3 -0.44 0.42 0.29 -0.04 3.65 3.88 3hstA1 TRP 238 H -0.61 0.02 -0.27 -0.55 7.97 6.56 3hstA1 TRP 238 HA -0.20 0.16 0.32 -0.75 4.62 4.15 3hstA1 TRP 238 HB2 -0.11 0.35 0.10 -0.04 3.23 3.53 3hstA1 TRP 238 HB3 -0.15 -0.04 0.02 -0.04 3.23 3.02 3hstA1 TRP 238 HD1 0.07 0.07 -0.14 -0.04 7.22 7.18 3hstA1 TRP 238 HE1 0.35 -0.02 0.01 -0.04 10.20 10.51 3hstA1 TRP 238 HE3 -0.17 0.10 -0.07 -0.04 7.59 7.41 3hstA1 TRP 238 HZ2 0.23 0.01 -0.02 -0.04 7.44 7.62 3hstA1 TRP 238 HZ3 -0.09 0.03 -0.08 -0.04 7.13 6.95 3hstA1 TRP 238 HH2 0.13 0.05 -0.11 -0.04 7.19 7.21 3hstA1 ALA 239 H -1.04 0.45 -0.27 -0.55 8.40 6.98 3hstA1 ALA 239 HA 0.10 0.06 0.39 -0.75 4.34 4.13 3hstA1 ALA 239 HB3 -0.14 0.01 0.05 -0.04 1.41 1.29 3hstA1 TRP 240 H -0.28 0.56 -0.24 -0.55 7.97 7.47 3hstA1 TRP 240 HA -0.25 0.04 0.20 -0.75 4.62 3.85 3hstA1 TRP 240 HB2 -0.01 0.09 0.03 -0.04 3.23 3.29 3hstA1 TRP 240 HB3 0.06 -0.02 0.00 -0.04 3.23 3.23 3hstA1 TRP 240 HD1 -0.22 -0.03 -0.22 -0.04 7.22 6.71 3hstA1 TRP 240 HE1 -0.15 0.03 -0.27 -0.04 10.20 9.78 3hstA1 TRP 240 HE3 0.01 0.05 -0.01 -0.04 7.59 7.59 3hstA1 TRP 240 HZ2 -0.08 0.08 -0.10 -0.04 7.44 7.30 3hstA1 TRP 240 HZ3 -0.01 -0.02 -0.07 -0.04 7.13 6.99 3hstA1 TRP 240 HH2 -0.03 0.02 -0.31 -0.04 7.19 6.82 3hstA1 SER 241 H 0.12 0.27 -0.08 -0.55 8.46 8.23 3hstA1 SER 241 HA 0.13 0.08 0.60 -0.75 4.49 4.55 3hstA1 SER 241 HB2 0.06 -0.00 0.18 -0.04 3.95 4.15 3hstA1 SER 241 HB3 0.05 0.00 -0.02 -0.04 3.93 3.92 3hstA1 ASN 242 H 0.07 0.20 -0.13 -0.55 8.53 8.12 3hstA1 ASN 242 HA 0.04 0.08 0.54 -0.75 4.76 4.66 3hstA1 ASN 242 HB2 0.07 0.09 0.09 -0.04 2.88 3.08 3hstA1 ASN 242 HB3 0.05 0.02 -0.04 -0.04 2.79 2.78 3hstA1 ASN 242 HD21 0.09 -0.02 -0.00 -0.04 7.03 7.06 3hstA1 ASN 242 HD22 0.12 -0.03 -0.00 -0.04 7.74 7.79 3hstA1 ILE 243 H 0.01 0.18 -0.26 -0.55 8.25 7.62 3hstA1 ILE 243 HA -0.01 0.08 0.55 -0.75 4.18 4.05 3hstA1 ILE 243 HB -0.57 0.05 0.08 -0.04 1.89 1.41 3hstA1 ILE 243 HG12 0.07 -0.01 -0.08 -0.04 1.49 1.44 3hstA1 ILE 243 HG13 -0.04 0.11 0.03 -0.04 1.21 1.27 3hstA1 ILE 243 HG23 -0.26 0.02 -0.13 -0.04 0.93 0.52 3hstA1 ILE 243 HD13 -0.25 -0.04 -0.16 -0.04 0.88 0.40 3hstA1 ASP 244 H 0.05 0.60 0.03 -0.55 8.40 8.53 3hstA1 ASP 244 HA 0.17 0.02 0.52 -0.75 4.63 4.58 3hstA1 ASP 244 HB2 0.10 0.16 0.22 -0.04 2.71 3.15 3hstA1 ASP 244 HB3 0.09 -0.04 0.02 -0.04 2.70 2.73 3hstA1 THR 245 H 0.05 0.42 -0.19 -0.55 8.28 8.01 3hstA1 THR 245 HA 0.03 -0.00 0.52 -0.75 4.39 4.19 3hstA1 THR 245 HB 0.03 0.13 0.07 -0.04 4.32 4.50 3hstA1 THR 245 HG23 0.02 -0.03 0.02 -0.04 1.22 1.19 3hstA1 SER 246 H 0.03 0.32 -0.45 -0.55 8.46 7.81 3hstA1 SER 246 HA 0.01 0.03 0.35 -0.75 4.49 4.13 3hstA1 SER 246 HB2 -0.02 0.22 0.24 -0.04 3.95 4.35 3hstA1 SER 246 HB3 0.01 -0.01 0.20 -0.04 3.93 4.08 3hstA1 LYS 247 H 0.03 0.28 -0.23 -0.55 8.42 7.95 3hstA1 LYS 247 HA 0.01 -0.04 0.29 -0.75 4.32 3.83 3hstA1 LYS 247 HB2 -0.01 -0.14 0.11 -0.04 1.87 1.80 3hstA1 LYS 247 HB3 -0.00 -0.06 -0.45 -0.04 1.79 1.23 3hstA1 LYS 247 HG2 -0.02 0.53 0.23 -0.04 1.46 2.16 3hstA1 LYS 247 HG3 -0.02 -0.18 0.01 -0.04 1.46 1.23 3hstA1 LYS 247 HD2 -0.01 -0.12 -0.02 -0.04 1.69 1.51 3hstA1 LYS 247 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 3hstA1 LYS 247 HE2 -0.02 0.06 0.01 -0.04 2.99 3.00 3hstA1 LYS 247 HE3 -0.01 -0.08 0.01 -0.04 2.99 2.86 3hstA1 VAL 248 H -0.02 0.10 -0.50 -0.55 8.24 7.27 3hstA1 VAL 248 HA -0.07 0.08 0.75 -0.75 4.13 4.14 3hstA1 VAL 248 HB -0.09 -0.03 0.01 -0.04 2.12 1.97 3hstA1 VAL 248 HG13 -0.19 -0.06 -0.35 -0.04 0.97 0.33 3hstA1 VAL 248 HG23 -0.28 0.11 -0.02 -0.04 0.95 0.71 3hstA1 ASN 249 H -0.03 0.13 0.08 -0.55 8.53 8.17 3hstA1 ASN 249 HA -0.01 0.14 0.76 -0.75 4.76 4.90 3hstA1 ASN 249 HB2 -0.04 -0.11 0.18 -0.04 2.88 2.87 3hstA1 ASN 249 HB3 -0.07 0.02 0.03 -0.04 2.79 2.74 3hstA1 ASN 249 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.91 3hstA1 ASN 249 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.66 3hstA1 TYR 250 H -0.14 0.22 0.11 -0.55 8.29 7.93 3hstA1 TYR 250 HA -0.21 0.32 1.02 -0.75 4.56 4.94 3hstA1 TYR 250 HB2 0.04 0.05 -0.05 -0.04 3.06 3.06 3hstA1 TYR 250 HB3 0.08 -0.02 -0.30 -0.04 2.98 2.69 3hstA1 TYR 250 HD2 -0.14 0.17 -0.22 -0.04 7.15 6.92 3hstA1 TYR 250 HE2 -0.39 -0.01 -0.12 -0.04 6.85 6.28 3hstA1 GLY 251 H -0.66 0.48 0.36 -0.55 8.43 8.07 3hstA1 GLY 251 HA2 -0.43 0.15 0.91 -0.51 4.01 4.13 3hstA1 GLY 251 HA3 -0.64 0.07 0.29 -0.51 4.01 3.22 3hstA1 VAL 252 H -0.18 0.21 0.11 -0.55 8.24 7.83 3hstA1 VAL 252 HA -0.01 0.29 0.90 -0.75 4.13 4.56 3hstA1 VAL 252 HB -0.28 -0.09 0.15 -0.04 2.12 1.86 3hstA1 VAL 252 HG13 0.09 0.01 -0.09 -0.04 0.97 0.94 3hstA1 VAL 252 HG23 -0.45 -0.01 -0.21 -0.04 0.95 0.24 3hstA1 THR 253 H 0.06 0.65 0.25 -0.55 8.28 8.68 3hstA1 THR 253 HA 0.02 0.14 0.92 -0.75 4.39 4.72 3hstA1 THR 253 HB 0.18 -0.06 -0.32 -0.04 4.32 4.09 3hstA1 THR 253 HG23 -0.00 0.11 -0.19 -0.04 1.22 1.09 3hstA1 VAL 254 H -0.01 0.11 0.13 -0.55 8.24 7.91 3hstA1 VAL 254 HA -0.01 0.01 0.55 -0.75 4.13 3.93 3hstA1 VAL 254 HB -0.04 0.06 -0.01 -0.04 2.12 2.09 3hstA1 VAL 254 HG13 -0.01 0.04 0.02 -0.04 0.97 0.97 3hstA1 VAL 254 HG23 -0.02 -0.02 0.08 -0.04 0.95 0.95 3hstA1 LEU 255 H -0.01 0.10 0.20 -0.55 8.37 8.11 3hstA1 LEU 255 HA -0.11 0.03 0.50 -0.75 4.35 4.02 3hstA1 LEU 255 HB2 0.03 0.05 0.07 -0.04 1.64 1.75 3hstA1 LEU 255 HB3 0.07 0.04 -0.07 -0.04 1.64 1.64 3hstA1 LEU 255 HG -0.01 -0.07 -0.02 -0.04 1.64 1.50 3hstA1 LEU 255 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.77 3hstA1 LEU 255 HD23 -0.03 -0.01 -0.20 -0.04 0.89 0.61 3hstA1 PRO 256 HA -0.18 0.21 0.03 -0.51 4.44 3.99 3hstA1 PRO 256 HB2 -1.48 -0.07 -0.16 -0.04 2.28 0.53 3hstA1 PRO 256 HB3 -0.50 -0.08 -0.68 -0.04 2.02 0.72 3hstA1 PRO 256 HG2 -1.37 -0.03 -0.09 -0.04 2.03 0.50 3hstA1 PRO 256 HG3 -0.52 0.17 -0.14 -0.04 2.03 1.50 3hstA1 PRO 256 HD2 -0.49 0.02 0.05 -0.04 3.68 3.22 3hstA1 PRO 256 HD3 -0.34 0.13 0.11 -0.04 3.65 3.51 3hstA1 THR 257 H 0.00 0.44 0.43 -0.55 8.28 8.61 3hstA1 THR 257 HA 0.13 0.20 1.00 -0.75 4.39 4.96 3hstA1 THR 257 HB 0.03 0.08 -0.23 -0.04 4.32 4.16 3hstA1 THR 257 HG23 0.00 0.04 -0.17 -0.04 1.22 1.05 3hstA1 PHE 258 H 0.14 1.07 0.28 -0.55 8.34 9.28 3hstA1 PHE 258 HA -0.05 -0.03 0.82 -0.75 4.62 4.61 3hstA1 PHE 258 HB2 -0.26 0.02 -0.07 -0.04 3.15 2.80 3hstA1 PHE 258 HB3 -0.16 0.09 0.01 -0.04 3.06 2.96 3hstA1 PHE 258 HD2 -0.35 -0.04 -0.00 -0.04 7.28 6.84 3hstA1 PHE 258 HE2 -0.24 -0.02 -0.12 -0.04 7.38 6.96 3hstA1 PHE 258 HZ -0.06 0.04 -0.20 -0.04 7.32 7.06 3hstA1 LYS 259 H -0.54 0.11 0.10 -0.55 8.42 7.54 3hstA1 LYS 259 HA -0.32 0.02 0.29 -0.75 4.32 3.56 3hstA1 LYS 259 HB2 -0.67 0.11 -0.03 -0.04 1.87 1.24 3hstA1 LYS 259 HB3 -0.33 0.05 0.21 -0.04 1.79 1.68 3hstA1 LYS 259 HG2 -0.38 0.02 0.05 -0.04 1.46 1.11 3hstA1 LYS 259 HG3 -1.22 -0.07 0.03 -0.04 1.46 0.15 3hstA1 LYS 259 HD2 -0.35 -0.01 -0.02 -0.04 1.69 1.27 3hstA1 LYS 259 HD3 -0.65 0.01 -0.05 -0.04 1.68 0.95 3hstA1 LYS 259 HE2 -0.21 0.05 0.03 -0.04 2.99 2.81 3hstA1 LYS 259 HE3 -0.16 -0.01 0.01 -0.04 2.99 2.80 3hstA1 GLY 260 H -0.09 -0.03 -0.39 -0.55 8.43 7.37 3hstA1 GLY 260 HA2 -0.04 -0.03 0.18 -0.51 4.01 3.60 3hstA1 GLY 260 HA3 -0.07 0.09 0.36 -0.51 4.01 3.88 3hstA1 GLN 261 H -0.06 0.38 -0.49 -0.55 8.47 7.74 3hstA1 GLN 261 HA -0.02 0.21 0.93 -0.75 4.36 4.73 3hstA1 GLN 261 HB2 -0.08 -0.01 -0.05 -0.04 2.15 1.98 3hstA1 GLN 261 HB3 -0.02 -0.00 -0.11 -0.04 2.02 1.84 3hstA1 GLN 261 HG2 -0.03 0.25 0.13 -0.04 2.40 2.71 3hstA1 GLN 261 HG3 -0.02 0.00 0.15 -0.04 2.39 2.48 3hstA1 GLN 261 HE21 -0.05 -0.10 0.01 -0.04 6.97 6.79 3hstA1 GLN 261 HE22 -0.05 0.05 0.05 -0.04 7.69 7.70 3hstA1 PRO 262 HA 0.04 0.02 0.57 -0.51 4.44 4.56 3hstA1 PRO 262 HB2 0.01 0.13 0.10 -0.04 2.28 2.48 3hstA1 PRO 262 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 3hstA1 PRO 262 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 3hstA1 PRO 262 HG3 -0.00 -0.01 0.03 -0.04 2.03 2.01 3hstA1 PRO 262 HD2 -0.01 0.15 0.26 -0.04 3.68 4.04 3hstA1 PRO 262 HD3 -0.01 0.19 0.20 -0.04 3.65 3.98 3hstA1 SER 263 H 0.10 0.28 0.17 -0.55 8.46 8.46 3hstA1 SER 263 HA 0.04 0.04 0.34 -0.75 4.49 4.15 3hstA1 SER 263 HB2 0.11 -0.03 -0.03 -0.04 3.95 3.96 3hstA1 SER 263 HB3 0.13 -0.16 -0.24 -0.04 3.93 3.62 3hstA1 LYS 264 H -0.07 0.38 0.16 -0.55 8.42 8.34 3hstA1 LYS 264 HA 0.01 0.32 0.55 -0.75 4.32 4.45 3hstA1 LYS 264 HB2 -0.15 -0.17 0.06 -0.04 1.87 1.57 3hstA1 LYS 264 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.71 3hstA1 LYS 264 HG2 -0.01 0.30 -0.18 -0.04 1.46 1.52 3hstA1 LYS 264 HG3 -0.05 -0.03 -0.12 -0.04 1.46 1.22 3hstA1 LYS 264 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 3hstA1 LYS 264 HD3 -0.06 0.10 -0.09 -0.04 1.68 1.58 3hstA1 LYS 264 HE2 -0.03 -0.15 -0.06 -0.04 2.99 2.71 3hstA1 LYS 264 HE3 0.01 0.15 -0.04 -0.04 2.99 3.07 3hstA1 PRO 265 HA 0.15 -0.01 0.42 -0.51 4.44 4.48 3hstA1 PRO 265 HB2 0.05 -0.03 -0.03 -0.04 2.28 2.23 3hstA1 PRO 265 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 3hstA1 PRO 265 HG2 0.08 0.00 -0.07 -0.04 2.03 2.01 3hstA1 PRO 265 HG3 0.04 0.11 -0.04 -0.04 2.03 2.10 3hstA1 PRO 265 HD2 0.04 0.32 0.15 -0.04 3.68 4.15 3hstA1 PRO 265 HD3 0.04 0.09 -0.15 -0.04 3.65 3.59 3hstA1 PHE 266 H 0.49 0.06 0.16 -0.55 8.34 8.50 3hstA1 PHE 266 HA 0.24 0.27 0.84 -0.75 4.62 5.22 3hstA1 PHE 266 HB2 0.41 -0.06 0.18 -0.04 3.15 3.63 3hstA1 PHE 266 HB3 0.39 -0.07 -0.01 -0.04 3.06 3.33 3hstA1 PHE 266 HD2 -0.30 0.14 -0.01 -0.04 7.28 7.07 3hstA1 PHE 266 HE2 -0.81 0.03 -0.09 -0.04 7.38 6.47 3hstA1 PHE 266 HZ -0.47 -0.13 0.02 -0.04 7.32 6.71 3hstA1 VAL 267 H 0.41 0.86 0.30 -0.55 8.24 9.26 3hstA1 VAL 267 HA 0.24 0.20 0.68 -0.75 4.13 4.50 3hstA1 VAL 267 HB 0.20 -0.09 -0.09 -0.04 2.12 2.10 3hstA1 VAL 267 HG13 0.16 0.00 -0.19 -0.04 0.97 0.90 3hstA1 VAL 267 HG23 0.14 0.06 -0.10 -0.04 0.95 1.01 3hstA1 GLY 268 H 0.22 0.50 0.37 -0.55 8.43 8.98 3hstA1 GLY 268 HA2 0.24 0.10 0.92 -0.51 4.01 4.76 3hstA1 GLY 268 HA3 0.06 -0.04 0.33 -0.51 4.01 3.85 3hstA1 VAL 269 H 0.40 0.09 0.17 -0.55 8.24 8.35 3hstA1 VAL 269 HA 0.00 0.34 0.92 -0.75 4.13 4.64 3hstA1 VAL 269 HB -0.21 -0.07 0.18 -0.04 2.12 1.98 3hstA1 VAL 269 HG13 -0.16 0.03 -0.08 -0.04 0.97 0.71 3hstA1 VAL 269 HG23 -0.11 0.02 -0.16 -0.04 0.95 0.66 3hstA1 LEU 270 H -0.01 0.45 0.18 -0.55 8.37 8.45 3hstA1 LEU 270 HA -0.12 -0.01 0.43 -0.75 4.35 3.90 3hstA1 LEU 270 HB2 -0.06 0.00 0.05 -0.04 1.64 1.59 3hstA1 LEU 270 HB3 0.03 -0.04 0.13 -0.04 1.64 1.72 3hstA1 LEU 270 HG 0.17 0.09 -0.27 -0.04 1.64 1.59 3hstA1 LEU 270 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.71 3hstA1 LEU 270 HD23 0.11 -0.00 -0.11 -0.04 0.89 0.85 3hstA1 SER 271 H -0.06 0.47 0.29 -0.55 8.46 8.62 3hstA1 SER 271 HA -0.02 0.16 0.91 -0.75 4.49 4.78 3hstA1 SER 271 HB2 -0.23 0.05 -0.03 -0.04 3.95 3.70 3hstA1 SER 271 HB3 0.14 0.01 -0.16 -0.04 3.93 3.88 3hstA1 ALA 272 H -0.02 0.70 0.24 -0.55 8.40 8.79 3hstA1 ALA 272 HA -0.42 0.26 0.95 -0.75 4.34 4.38 3hstA1 ALA 272 HB3 -0.70 -0.01 0.04 -0.04 1.41 0.70 3hstA1 GLY 273 H -0.01 0.57 0.27 -0.55 8.43 8.72 3hstA1 GLY 273 HA2 -0.14 0.18 0.87 -0.51 4.01 4.41 3hstA1 GLY 273 HA3 -0.51 0.04 0.34 -0.51 4.01 3.38 3hstA1 ILE 274 H -0.08 0.29 0.17 -0.55 8.25 8.09 3hstA1 ILE 274 HA -0.05 0.23 1.08 -0.75 4.18 4.69 3hstA1 ILE 274 HB 0.01 0.02 0.08 -0.04 1.89 1.96 3hstA1 ILE 274 HG12 0.05 -0.01 -0.14 -0.04 1.49 1.35 3hstA1 ILE 274 HG13 0.10 -0.03 -0.16 -0.04 1.21 1.08 3hstA1 ILE 274 HG23 -0.00 0.04 -0.08 -0.04 0.93 0.85 3hstA1 ILE 274 HD13 0.12 0.00 -0.13 -0.04 0.88 0.84 3hstA1 ASN 275 H -0.05 0.57 0.19 -0.55 8.53 8.70 3hstA1 ASN 275 HA 0.13 0.20 0.56 -0.75 4.76 4.90 3hstA1 ASN 275 HB2 0.06 0.06 0.04 -0.04 2.88 3.00 3hstA1 ASN 275 HB3 -0.04 -0.10 0.20 -0.04 2.79 2.81 3hstA1 ASN 275 HD21 -0.26 0.30 -0.15 -0.04 7.03 6.89 3hstA1 ASN 275 HD22 -0.11 0.46 -0.15 -0.04 7.74 7.90 3hstA1 ALA 276 H 0.01 0.55 0.01 -0.55 8.40 8.43 3hstA1 ALA 276 HA -0.01 0.01 0.42 -0.75 4.34 4.00 3hstA1 ALA 276 HB3 -0.02 -0.00 -0.17 -0.04 1.41 1.17 3hstA1 ALA 277 H -0.07 0.04 -0.35 -0.55 8.40 7.48 3hstA1 ALA 277 HA -0.05 0.19 0.67 -0.75 4.34 4.40 3hstA1 ALA 277 HB3 -0.09 0.03 -0.01 -0.04 1.41 1.30 3hstA1 SER 278 H -0.04 0.37 -0.45 -0.55 8.46 7.80 3hstA1 SER 278 HA -0.05 0.11 0.27 -0.75 4.49 4.07 3hstA1 SER 278 HB2 -0.05 0.04 0.17 -0.04 3.95 4.07 3hstA1 SER 278 HB3 -0.03 0.18 0.11 -0.04 3.93 4.15 3hstA1 PRO 279 HA -0.01 0.17 0.67 -0.51 4.44 4.75 3hstA1 PRO 279 HB2 -0.01 -0.03 0.16 -0.04 2.28 2.36 3hstA1 PRO 279 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 3hstA1 PRO 279 HG2 -0.02 -0.00 0.01 -0.04 2.03 1.97 3hstA1 PRO 279 HG3 -0.03 0.07 0.08 -0.04 2.03 2.11 3hstA1 PRO 279 HD2 -0.04 0.02 0.17 -0.04 3.68 3.79 3hstA1 PRO 279 HD3 -0.04 0.33 0.22 -0.04 3.65 4.12 3hstA1 ASN 280 H -0.02 0.11 -0.57 -0.55 8.53 7.50 3hstA1 ASN 280 HA 0.01 0.17 0.74 -0.75 4.76 4.92 3hstA1 ASN 280 HB2 -0.03 0.01 0.08 -0.04 2.88 2.90 3hstA1 ASN 280 HB3 -0.00 -0.09 0.13 -0.04 2.79 2.78 3hstA1 ASN 280 HD21 0.00 0.05 -0.07 -0.04 7.03 6.97 3hstA1 ASN 280 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.63 3hstA1 LYS 281 H 0.00 0.30 -0.20 -0.55 8.42 7.97 3hstA1 LYS 281 HA 0.01 0.09 0.26 -0.75 4.32 3.93 3hstA1 LYS 281 HB2 0.01 -0.00 0.06 -0.04 1.87 1.89 3hstA1 LYS 281 HB3 0.02 0.01 -0.02 -0.04 1.79 1.75 3hstA1 LYS 281 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.37 3hstA1 LYS 281 HG3 -0.01 0.27 0.02 -0.04 1.46 1.70 3hstA1 LYS 281 HD2 0.00 -0.05 0.00 -0.04 1.69 1.61 3hstA1 LYS 281 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.56 3hstA1 LYS 281 HE2 -0.01 -0.06 0.04 -0.04 2.99 2.92 3hstA1 LYS 281 HE3 -0.01 0.09 0.01 -0.04 2.99 3.04 3hstA1 GLU 282 H 0.02 0.16 -0.08 -0.55 8.60 8.16 3hstA1 GLU 282 HA 0.04 0.10 0.51 -0.75 4.29 4.18 3hstA1 GLU 282 HB2 0.04 0.04 0.04 -0.04 2.09 2.17 3hstA1 GLU 282 HB3 0.03 0.04 0.08 -0.04 1.99 2.10 3hstA1 GLU 282 HG2 0.07 0.06 -0.30 -0.04 2.34 2.12 3hstA1 GLU 282 HG3 0.05 0.06 -0.07 -0.04 2.34 2.34 3hstA1 LEU 283 H 0.05 0.13 -0.34 -0.55 8.37 7.66 3hstA1 LEU 283 HA 0.20 0.07 0.41 -0.75 4.35 4.28 3hstA1 LEU 283 HB2 0.05 0.06 0.07 -0.04 1.64 1.79 3hstA1 LEU 283 HB3 0.06 0.02 -0.10 -0.04 1.64 1.57 3hstA1 LEU 283 HG 0.29 0.02 -0.05 -0.04 1.64 1.86 3hstA1 LEU 283 HD13 0.12 -0.00 -0.06 -0.04 0.93 0.95 3hstA1 LEU 283 HD23 0.07 0.02 -0.05 -0.04 0.89 0.89 3hstA1 ALA 284 H 0.01 0.49 -0.21 -0.55 8.40 8.15 3hstA1 ALA 284 HA -0.04 -0.01 0.26 -0.75 4.34 3.80 3hstA1 ALA 284 HB3 -0.00 0.04 0.01 -0.04 1.41 1.41 3hstA1 LYS 285 H 0.04 0.44 -0.30 -0.55 8.42 8.04 3hstA1 LYS 285 HA -0.03 0.01 0.38 -0.75 4.32 3.94 3hstA1 LYS 285 HB2 0.06 0.09 0.09 -0.04 1.87 2.07 3hstA1 LYS 285 HB3 0.04 0.11 0.15 -0.04 1.79 2.05 3hstA1 LYS 285 HG2 -0.04 -0.03 -0.24 -0.04 1.46 1.11 3hstA1 LYS 285 HG3 0.07 -0.06 -0.03 -0.04 1.46 1.40 3hstA1 LYS 285 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 3hstA1 LYS 285 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 3hstA1 LYS 285 HE2 -0.02 -0.04 -0.06 -0.04 2.99 2.83 3hstA1 LYS 285 HE3 0.02 -0.07 -0.17 -0.04 2.99 2.72 3hstA1 GLU 286 H 0.08 0.55 -0.17 -0.55 8.60 8.51 3hstA1 GLU 286 HA 0.07 -0.00 0.40 -0.75 4.29 4.00 3hstA1 GLU 286 HB2 0.16 0.00 0.07 -0.04 2.09 2.29 3hstA1 GLU 286 HB3 0.30 0.12 0.13 -0.04 1.99 2.49 3hstA1 GLU 286 HG2 0.44 0.03 -0.09 -0.04 2.34 2.68 3hstA1 GLU 286 HG3 0.66 -0.03 -0.33 -0.04 2.34 2.59 3hstA1 PHE 287 H 0.06 0.68 -0.14 -0.55 8.34 8.39 3hstA1 PHE 287 HA -0.05 0.03 0.40 -0.75 4.62 4.24 3hstA1 PHE 287 HB2 -1.05 0.05 -0.00 -0.04 3.15 2.11 3hstA1 PHE 287 HB3 -0.30 0.07 0.05 -0.04 3.06 2.83 3hstA1 PHE 287 HD2 -0.40 0.04 -0.17 -0.04 7.28 6.71 3hstA1 PHE 287 HE2 0.04 -0.01 -0.29 -0.04 7.38 7.09 3hstA1 PHE 287 HZ -0.01 0.04 -0.13 -0.04 7.32 7.18 3hstA1 LEU 288 H -0.00 0.65 -0.17 -0.55 8.37 8.29 3hstA1 LEU 288 HA -0.20 -0.05 0.40 -0.75 4.35 3.74 3hstA1 LEU 288 HB2 -0.48 0.12 0.14 -0.04 1.64 1.39 3hstA1 LEU 288 HB3 -0.48 -0.05 0.02 -0.04 1.64 1.08 3hstA1 LEU 288 HG 0.22 0.03 0.01 -0.04 1.64 1.86 3hstA1 LEU 288 HD13 0.09 0.00 -0.11 -0.04 0.93 0.88 3hstA1 LEU 288 HD23 0.13 -0.03 -0.07 -0.04 0.89 0.88 3hstA1 GLU 289 H -0.27 0.66 -0.12 -0.55 8.60 8.32 3hstA1 GLU 289 HA -0.24 0.07 0.46 -0.75 4.29 3.82 3hstA1 GLU 289 HB2 -0.26 0.13 0.13 -0.04 2.09 2.04 3hstA1 GLU 289 HB3 -0.35 -0.05 -0.00 -0.04 1.99 1.55 3hstA1 GLU 289 HG2 -1.75 -0.01 -0.01 -0.04 2.34 0.52 3hstA1 GLU 289 HG3 -0.79 0.04 0.03 -0.04 2.34 1.58 3hstA1 ASN 290 H -0.03 0.59 -0.08 -0.55 8.53 8.47 3hstA1 ASN 290 HA -0.07 0.22 0.60 -0.75 4.76 4.75 3hstA1 ASN 290 HB2 0.01 0.18 0.09 -0.04 2.88 3.13 3hstA1 ASN 290 HB3 -0.23 -0.03 0.09 -0.04 2.79 2.58 3hstA1 ASN 290 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 3hstA1 ASN 290 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 3hstA1 TYR 291 H -0.06 0.15 -0.23 -0.55 8.29 7.61 3hstA1 TYR 291 HA -0.07 0.16 0.82 -0.75 4.56 4.72 3hstA1 TYR 291 HB2 -0.46 0.10 0.06 -0.04 3.06 2.72 3hstA1 TYR 291 HB3 -0.15 -0.06 -0.04 -0.04 2.98 2.70 3hstA1 TYR 291 HD2 0.09 0.03 -0.15 -0.04 7.15 7.08 3hstA1 TYR 291 HE2 0.19 0.02 -0.15 -0.04 6.85 6.86 3hstA1 LEU 292 H -0.27 0.39 0.07 -0.55 8.37 8.02 3hstA1 LEU 292 HA -0.15 0.06 0.46 -0.75 4.35 3.96 3hstA1 LEU 292 HB2 -0.47 0.02 -0.01 -0.04 1.64 1.13 3hstA1 LEU 292 HB3 -0.11 0.11 0.14 -0.04 1.64 1.74 3hstA1 LEU 292 HG 0.03 -0.06 -0.14 -0.04 1.64 1.43 3hstA1 LEU 292 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.83 3hstA1 LEU 292 HD23 0.32 -0.00 -0.12 -0.04 0.89 1.05 3hstA1 LEU 293 H -0.05 0.57 0.03 -0.55 8.37 8.38 3hstA1 LEU 293 HA 0.02 0.05 0.54 -0.75 4.35 4.21 3hstA1 LEU 293 HB2 0.22 0.23 0.27 -0.04 1.64 2.32 3hstA1 LEU 293 HB3 0.17 -0.05 0.21 -0.04 1.64 1.93 3hstA1 LEU 293 HG 0.06 -0.09 -0.06 -0.04 1.64 1.51 3hstA1 LEU 293 HD13 0.23 0.01 -0.07 -0.04 0.93 1.06 3hstA1 LEU 293 HD23 0.03 -0.00 0.06 -0.04 0.89 0.93 3hstA1 THR 294 H -0.06 0.49 -0.36 -0.55 8.28 7.80 3hstA1 THR 294 HA -0.03 0.20 0.62 -0.75 4.39 4.42 3hstA1 THR 294 HB -0.06 -0.10 0.10 -0.04 4.32 4.22 3hstA1 THR 294 HG23 -0.07 0.06 -0.40 -0.04 1.22 0.77 3hstA1 ASP 295 H -0.06 0.21 0.12 -0.55 8.40 8.12 3hstA1 ASP 295 HA -0.31 0.07 0.45 -0.75 4.63 4.08 3hstA1 ASP 295 HB2 -0.04 0.01 0.09 -0.04 2.71 2.73 3hstA1 ASP 295 HB3 -0.03 0.07 0.02 -0.04 2.70 2.72 3hstA1 GLU 296 H -0.10 0.08 -0.09 -0.55 8.60 7.94 3hstA1 GLU 296 HA -0.10 0.12 0.51 -0.75 4.29 4.06 3hstA1 GLU 296 HB2 -0.05 -0.00 0.09 -0.04 2.09 2.09 3hstA1 GLU 296 HB3 -0.05 0.04 0.04 -0.04 1.99 1.98 3hstA1 GLU 296 HG2 -0.01 0.02 -0.16 -0.04 2.34 2.14 3hstA1 GLU 296 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 3hstA1 GLY 297 H -0.09 0.06 -0.16 -0.55 8.43 7.70 3hstA1 GLY 297 HA2 -0.03 0.01 0.48 -0.51 4.01 3.96 3hstA1 GLY 297 HA3 -0.07 0.44 0.50 -0.51 4.01 4.38 3hstA1 LEU 298 H -0.15 0.51 0.04 -0.55 8.37 8.22 3hstA1 LEU 298 HA -0.03 0.00 0.51 -0.75 4.35 4.08 3hstA1 LEU 298 HB2 -0.46 0.08 0.09 -0.04 1.64 1.31 3hstA1 LEU 298 HB3 0.05 -0.09 0.01 -0.04 1.64 1.57 3hstA1 LEU 298 HG -0.05 0.29 0.23 -0.04 1.64 2.07 3hstA1 LEU 298 HD13 0.11 -0.04 -0.00 -0.04 0.93 0.96 3hstA1 LEU 298 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.86 3hstA1 GLU 299 H -0.35 0.35 -0.42 -0.55 8.60 7.63 3hstA1 GLU 299 HA 0.04 0.00 0.53 -0.75 4.29 4.11 3hstA1 GLU 299 HB2 -0.35 0.03 0.14 -0.04 2.09 1.87 3hstA1 GLU 299 HB3 -0.17 0.13 0.22 -0.04 1.99 2.13 3hstA1 GLU 299 HG2 0.02 0.01 -0.28 -0.04 2.34 2.06 3hstA1 GLU 299 HG3 0.12 -0.04 0.03 -0.04 2.34 2.41 3hstA1 ALA 300 H -0.06 0.55 -0.06 -0.55 8.40 8.28 3hstA1 ALA 300 HA 0.01 0.03 0.51 -0.75 4.34 4.14 3hstA1 ALA 300 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 3hstA1 VAL 301 H -0.01 0.31 -0.36 -0.55 8.24 7.64 3hstA1 VAL 301 HA 0.00 -0.03 0.52 -0.75 4.13 3.87 3hstA1 VAL 301 HB 0.03 0.06 0.09 -0.04 2.12 2.26 3hstA1 VAL 301 HG13 -0.00 0.03 -0.04 -0.04 0.97 0.92 3hstA1 VAL 301 HG23 0.01 0.06 -0.18 -0.04 0.95 0.79 3hstA1 ASN 302 H 0.06 0.88 0.12 -0.55 8.53 9.05 3hstA1 ASN 302 HA 0.08 0.06 0.31 -0.75 4.76 4.45 3hstA1 ASN 302 HB2 0.22 0.06 0.15 -0.04 2.88 3.27 3hstA1 ASN 302 HB3 0.21 0.05 0.07 -0.04 2.79 3.08 3hstA1 ASN 302 HD21 0.14 -0.04 -0.03 -0.04 7.03 7.07 3hstA1 ASN 302 HD22 0.17 0.09 -0.20 -0.04 7.74 7.77 3hstA1 LYS 303 H 0.07 0.51 -0.35 -0.55 8.42 8.09 3hstA1 LYS 303 HA 0.07 0.02 0.48 -0.75 4.32 4.13 3hstA1 LYS 303 HB2 0.05 0.20 0.13 -0.04 1.87 2.21 3hstA1 LYS 303 HB3 0.03 0.05 0.02 -0.04 1.79 1.84 3hstA1 LYS 303 HG2 0.03 -0.01 -0.12 -0.04 1.46 1.32 3hstA1 LYS 303 HG3 0.05 -0.03 0.04 -0.04 1.46 1.47 3hstA1 LYS 303 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 3hstA1 LYS 303 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.61 3hstA1 LYS 303 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 3hstA1 LYS 303 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 3hstA1 ASP 304 H 0.02 0.22 -0.36 -0.55 8.40 7.73 3hstA1 ASP 304 HA -0.01 0.05 0.52 -0.75 4.63 4.43 3hstA1 ASP 304 HB2 -0.03 0.03 0.21 -0.04 2.71 2.88 3hstA1 ASP 304 HB3 -0.05 0.05 0.29 -0.04 2.70 2.95 3hstA1 LYS 305 H 0.00 0.50 0.07 -0.55 8.42 8.44 3hstA1 LYS 305 HA 0.03 0.18 0.77 -0.75 4.32 4.55 3hstA1 LYS 305 HB2 -0.00 -0.27 0.03 -0.04 1.87 1.59 3hstA1 LYS 305 HB3 0.06 0.13 0.13 -0.04 1.79 2.07 3hstA1 LYS 305 HG2 -0.08 -0.10 -0.61 -0.04 1.46 0.63 3hstA1 LYS 305 HG3 -0.08 -0.02 -0.46 -0.04 1.46 0.86 3hstA1 LYS 305 HD2 0.06 0.08 0.02 -0.04 1.69 1.82 3hstA1 LYS 305 HD3 0.03 0.05 0.15 -0.04 1.68 1.87 3hstA1 LYS 305 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.88 3hstA1 LYS 305 HE3 -0.02 0.08 -0.03 -0.04 2.99 2.97 3hstA1 PRO 306 HA 0.06 0.05 0.49 -0.51 4.44 4.53 3hstA1 PRO 306 HB2 -0.33 -0.02 -0.09 -0.04 2.28 1.80 3hstA1 PRO 306 HB3 0.15 -0.02 0.07 -0.04 2.02 2.18 3hstA1 PRO 306 HG2 0.40 -0.03 0.03 -0.04 2.03 2.38 3hstA1 PRO 306 HG3 0.21 0.16 0.04 -0.04 2.03 2.40 3hstA1 PRO 306 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 3hstA1 PRO 306 HD3 0.08 0.23 0.14 -0.04 3.65 4.06 3hstA1 LEU 307 H 0.04 0.16 0.19 -0.55 8.37 8.22 3hstA1 LEU 307 HA 0.04 0.10 0.30 -0.75 4.35 4.04 3hstA1 LEU 307 HB2 0.09 0.07 0.01 -0.04 1.64 1.76 3hstA1 LEU 307 HB3 0.07 -0.08 -0.12 -0.04 1.64 1.47 3hstA1 LEU 307 HG 0.06 0.13 -0.11 -0.04 1.64 1.68 3hstA1 LEU 307 HD13 0.11 0.00 -0.02 -0.04 0.93 0.98 3hstA1 LEU 307 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 3hstA1 GLY 308 H -0.07 0.03 -0.11 -0.55 8.43 7.74 3hstA1 GLY 308 HA2 -0.07 0.03 0.30 -0.51 4.01 3.76 3hstA1 GLY 308 HA3 -0.02 0.29 0.90 -0.51 4.01 4.67 3hstA1 ALA 309 H 0.05 0.46 0.21 -0.55 8.40 8.57 3hstA1 ALA 309 HA 0.04 0.08 0.51 -0.75 4.34 4.22 3hstA1 ALA 309 HB3 0.04 0.02 0.09 -0.04 1.41 1.53 3hstA1 VAL 310 H 0.06 0.11 0.15 -0.55 8.24 8.01 3hstA1 VAL 310 HA 0.07 0.05 0.30 -0.75 4.13 3.80 3hstA1 VAL 310 HB 0.15 -0.01 0.11 -0.04 2.12 2.32 3hstA1 VAL 310 HG13 0.18 0.03 -0.05 -0.04 0.97 1.09 3hstA1 VAL 310 HG23 0.19 0.01 -0.06 -0.04 0.95 1.04 3hstA1 ALA 311 H 0.02 0.81 0.22 -0.55 8.40 8.90 3hstA1 ALA 311 HA 0.06 0.04 0.33 -0.75 4.34 4.01 3hstA1 ALA 311 HB3 -0.18 -0.00 -0.17 -0.04 1.41 1.02 3hstA1 LEU 312 H 0.03 0.08 -0.14 -0.55 8.37 7.79 3hstA1 LEU 312 HA -0.12 0.23 0.48 -0.75 4.35 4.18 3hstA1 LEU 312 HB2 -0.01 0.09 0.03 -0.04 1.64 1.71 3hstA1 LEU 312 HB3 0.08 -0.10 0.07 -0.04 1.64 1.65 3hstA1 LEU 312 HG -0.01 -0.19 -0.15 -0.04 1.64 1.25 3hstA1 LEU 312 HD13 -0.11 0.09 -0.03 -0.04 0.93 0.83 3hstA1 LEU 312 HD23 0.01 -0.02 -0.37 -0.04 0.89 0.47 3hstA1 LYS 313 H -0.29 0.62 0.42 -0.55 8.42 8.61 3hstA1 LYS 313 HA -0.25 0.04 0.32 -0.75 4.32 3.68 3hstA1 LYS 313 HB2 -0.21 0.06 0.19 -0.04 1.87 1.87 3hstA1 LYS 313 HB3 -0.18 -0.03 -0.04 -0.04 1.79 1.49 3hstA1 LYS 313 HG2 -1.19 -0.07 -0.00 -0.04 1.46 0.15 3hstA1 LYS 313 HG3 -0.75 0.06 -0.03 -0.04 1.46 0.70 3hstA1 LYS 313 HD2 -0.18 0.05 -0.01 -0.04 1.69 1.50 3hstA1 LYS 313 HD3 -0.18 -0.08 -0.03 -0.04 1.68 1.35 3hstA1 LYS 313 HE2 -0.19 -0.14 -0.08 -0.04 2.99 2.53 3hstA1 LYS 313 HE3 -0.23 0.14 -0.41 -0.04 2.99 2.46 3hstA1 SER 314 H -0.05 0.20 -0.06 -0.55 8.46 8.00 3hstA1 SER 314 HA 0.02 0.08 0.40 -0.75 4.49 4.23 3hstA1 SER 314 HB2 0.02 0.03 0.06 -0.04 3.95 4.02 3hstA1 SER 314 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 3hstA1 TYR 315 H 0.14 0.20 -0.33 -0.55 8.29 7.75 3hstA1 TYR 315 HA 0.02 0.12 0.71 -0.75 4.56 4.66 3hstA1 TYR 315 HB2 0.01 -0.08 0.01 -0.04 3.06 2.96 3hstA1 TYR 315 HB3 0.02 0.05 0.05 -0.04 2.98 3.07 3hstA1 TYR 315 HD2 0.03 -0.01 0.02 -0.04 7.15 7.15 3hstA1 TYR 315 HE2 0.03 0.02 -0.06 -0.04 6.85 6.80 3hstA1 GLU 316 H 0.11 0.63 -0.00 -0.55 8.60 8.79 3hstA1 GLU 316 HA -0.05 -0.09 0.42 -0.75 4.29 3.82 3hstA1 GLU 316 HB2 0.23 0.17 -0.01 -0.04 2.09 2.44 3hstA1 GLU 316 HB3 0.28 0.12 0.04 -0.04 1.99 2.39 3hstA1 GLU 316 HG2 0.11 0.07 -0.08 -0.04 2.34 2.40 3hstA1 GLU 316 HG3 0.12 -0.00 -0.18 -0.04 2.34 2.24 3hstA1 GLU 317 H 0.04 0.41 -0.33 -0.55 8.60 8.17 3hstA1 GLU 317 HA 0.04 0.05 0.46 -0.75 4.29 4.08 3hstA1 GLU 317 HB2 0.03 0.09 0.06 -0.04 2.09 2.22 3hstA1 GLU 317 HB3 0.03 -0.02 0.05 -0.04 1.99 2.00 3hstA1 GLU 317 HG2 0.07 -0.03 -0.00 -0.04 2.34 2.34 3hstA1 GLU 317 HG3 0.09 0.09 -0.00 -0.04 2.34 2.48 3hstA1 GLU 318 H -0.06 0.34 -0.18 -0.55 8.60 8.15 3hstA1 GLU 318 HA -0.03 0.10 0.62 -0.75 4.29 4.23 3hstA1 GLU 318 HB2 -0.03 0.06 0.20 -0.04 2.09 2.28 3hstA1 GLU 318 HB3 -0.17 0.01 0.05 -0.04 1.99 1.83 3hstA1 GLU 318 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.34 3hstA1 GLU 318 HG3 0.02 -0.00 0.05 -0.04 2.34 2.37 3hstA1 LEU 319 H -0.23 0.36 -0.01 -0.55 8.37 7.94 3hstA1 LEU 319 HA -0.09 0.06 0.51 -0.75 4.35 4.07 3hstA1 LEU 319 HB2 -0.13 0.04 0.12 -0.04 1.64 1.64 3hstA1 LEU 319 HB3 -0.05 -0.04 0.07 -0.04 1.64 1.58 3hstA1 LEU 319 HG -0.79 0.12 0.04 -0.04 1.64 0.96 3hstA1 LEU 319 HD13 -0.17 -0.02 0.01 -0.04 0.93 0.71 3hstA1 LEU 319 HD23 -0.15 -0.00 -0.01 -0.04 0.89 0.69 3hstA1 ALA 320 H -0.03 0.34 -0.38 -0.55 8.40 7.78 3hstA1 ALA 320 HA 0.00 -0.02 0.23 -0.75 4.34 3.80 3hstA1 ALA 320 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 3hstA1 LYS 321 H -0.02 0.26 -0.39 -0.55 8.42 7.72 3hstA1 LYS 321 HA -0.01 0.06 0.40 -0.75 4.32 4.01 3hstA1 LYS 321 HB2 -0.02 0.11 0.06 -0.04 1.87 1.98 3hstA1 LYS 321 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 3hstA1 LYS 321 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 3hstA1 LYS 321 HG3 -0.01 0.11 0.06 -0.04 1.46 1.58 3hstA1 LYS 321 HD2 -0.01 0.03 0.06 -0.04 1.69 1.73 3hstA1 LYS 321 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 3hstA1 LYS 321 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 3hstA1 LYS 321 HE3 0.00 0.07 0.03 -0.04 2.99 3.05 3hstA1 ASP 322 H -0.02 0.34 -0.38 -0.55 8.40 7.79 3hstA1 ASP 322 HA -0.05 0.12 0.49 -0.75 4.63 4.43 3hstA1 ASP 322 HB2 -0.01 0.07 0.17 -0.04 2.71 2.90 3hstA1 ASP 322 HB3 0.01 0.04 0.24 -0.04 2.70 2.95 3hstA1 PRO 323 HA -0.05 0.09 0.44 -0.51 4.44 4.41 3hstA1 PRO 323 HB2 -0.13 0.02 0.04 -0.04 2.28 2.16 3hstA1 PRO 323 HB3 -0.07 0.06 0.15 -0.04 2.02 2.12 3hstA1 PRO 323 HG2 -0.10 0.04 0.13 -0.04 2.03 2.07 3hstA1 PRO 323 HG3 -0.06 0.12 0.17 -0.04 2.03 2.21 3hstA1 PRO 323 HD2 -0.12 0.04 0.25 -0.04 3.68 3.80 3hstA1 PRO 323 HD3 -0.07 0.25 0.37 -0.04 3.65 4.15 3hstA1 ARG 324 H -0.19 0.11 -0.29 -0.55 8.46 7.54 3hstA1 ARG 324 HA -0.25 0.16 0.54 -0.75 4.34 4.03 3hstA1 ARG 324 HB2 -0.58 -0.02 0.05 -0.04 1.90 1.31 3hstA1 ARG 324 HB3 -1.64 0.00 -0.00 -0.04 1.80 0.11 3hstA1 ARG 324 HG2 -0.71 0.02 -0.01 -0.04 1.67 0.92 3hstA1 ARG 324 HG3 -0.47 -0.01 0.01 -0.04 1.67 1.16 3hstA1 ARG 324 HD2 -1.13 -0.00 -0.04 -0.04 3.22 2.00 3hstA1 ARG 324 HD3 -0.55 0.07 -0.01 -0.04 3.22 2.69 3hstA1 ILE 325 H -0.01 0.22 -0.19 -0.55 8.25 7.72 3hstA1 ILE 325 HA 0.23 -0.02 0.48 -0.75 4.18 4.12 3hstA1 ILE 325 HB 0.04 0.35 0.15 -0.04 1.89 2.39 3hstA1 ILE 325 HG12 0.24 -0.14 -0.01 -0.04 1.49 1.54 3hstA1 ILE 325 HG13 0.10 0.15 0.06 -0.04 1.21 1.48 3hstA1 ILE 325 HG23 0.05 -0.04 -0.23 -0.04 0.93 0.68 3hstA1 ILE 325 HD13 0.22 -0.02 -0.15 -0.04 0.88 0.88 3hstA1 ALA 326 H -0.00 0.56 0.00 -0.55 8.40 8.42 3hstA1 ALA 326 HA 0.01 0.05 0.54 -0.75 4.34 4.18 3hstA1 ALA 326 HB3 -0.02 0.06 0.05 -0.04 1.41 1.46 3hstA1 ALA 327 H 0.00 0.36 -0.44 -0.55 8.40 7.77 3hstA1 ALA 327 HA 0.01 0.05 0.38 -0.75 4.34 4.02 3hstA1 ALA 327 HB3 0.00 0.02 -0.05 -0.04 1.41 1.33 3hstA1 THR 328 H 0.10 0.32 -0.32 -0.55 8.28 7.83 3hstA1 THR 328 HA 0.10 0.08 0.40 -0.75 4.39 4.21 3hstA1 THR 328 HB 0.15 0.10 0.21 -0.04 4.32 4.75 3hstA1 THR 328 HG23 0.05 -0.03 0.03 -0.04 1.22 1.23 3hstA1 MET 329 H 0.05 0.57 -0.20 -0.55 8.47 8.33 3hstA1 MET 329 HA 0.02 -0.02 0.37 -0.75 4.52 4.13 3hstA1 MET 329 HB2 0.01 0.15 0.14 -0.04 2.15 2.41 3hstA1 MET 329 HB3 -0.02 -0.03 0.02 -0.04 2.03 1.96 3hstA1 MET 329 HG2 0.03 0.05 0.02 -0.04 2.63 2.69 3hstA1 MET 329 HG3 -0.01 -0.01 -0.01 -0.04 2.56 2.49 3hstA1 MET 329 HE3 0.06 -0.01 -0.26 -0.04 2.10 1.84 3hstA1 GLU 330 H 0.02 0.29 -0.41 -0.55 8.60 7.95 3hstA1 GLU 330 HA -0.01 0.08 0.59 -0.75 4.29 4.19 3hstA1 GLU 330 HB2 -0.00 0.06 0.08 -0.04 2.09 2.19 3hstA1 GLU 330 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 3hstA1 GLU 330 HG2 -0.00 0.02 -0.23 -0.04 2.34 2.09 3hstA1 GLU 330 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 3hstA1 ASN 331 H 0.02 0.48 -0.09 -0.55 8.53 8.40 3hstA1 ASN 331 HA 0.02 0.11 0.73 -0.75 4.76 4.87 3hstA1 ASN 331 HB2 0.03 0.08 0.14 -0.04 2.88 3.10 3hstA1 ASN 331 HB3 0.03 0.07 0.09 -0.04 2.79 2.93 3hstA1 ASN 331 HD21 0.01 0.04 0.19 -0.04 7.03 7.23 3hstA1 ASN 331 HD22 0.03 0.09 0.03 -0.04 7.74 7.85 3hstA1 ALA 332 H 0.03 0.43 -0.21 -0.55 8.40 8.10 3hstA1 ALA 332 HA 0.07 0.01 0.39 -0.75 4.34 4.05 3hstA1 ALA 332 HB3 0.03 0.01 -0.01 -0.04 1.41 1.40 3hstA1 GLN 333 H -0.01 0.44 -0.19 -0.55 8.47 8.16 3hstA1 GLN 333 HA -0.04 -0.01 0.35 -0.75 4.36 3.90 3hstA1 GLN 333 HB2 -0.02 0.08 0.12 -0.04 2.15 2.29 3hstA1 GLN 333 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.96 3hstA1 GLN 333 HG2 -0.09 -0.08 0.02 -0.04 2.40 2.21 3hstA1 GLN 333 HG3 -0.08 -0.01 0.06 -0.04 2.39 2.32 3hstA1 GLN 333 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.82 3hstA1 GLN 333 HE22 -0.03 0.03 0.01 -0.04 7.69 7.65 3hstA1 LYS 334 H 0.01 0.16 -0.53 -0.55 8.42 7.50 3hstA1 LYS 334 HA 0.00 0.07 0.77 -0.75 4.32 4.41 3hstA1 LYS 334 HB2 0.01 0.01 0.20 -0.04 1.87 2.05 3hstA1 LYS 334 HB3 0.01 0.07 0.07 -0.04 1.79 1.91 3hstA1 LYS 334 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.43 3hstA1 LYS 334 HG3 -0.00 -0.05 -0.03 -0.04 1.46 1.34 3hstA1 LYS 334 HD2 0.00 0.05 -0.00 -0.04 1.69 1.70 3hstA1 LYS 334 HD3 0.00 -0.02 0.03 -0.04 1.68 1.66 3hstA1 LYS 334 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 3hstA1 LYS 334 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 3hstA1 GLY 335 H 0.04 0.19 -0.41 -0.55 8.43 7.70 3hstA1 GLY 335 HA2 0.04 0.00 0.57 -0.51 4.01 4.11 3hstA1 GLY 335 HA3 0.09 0.15 0.34 -0.51 4.01 4.08 3hstA1 GLU 336 H 0.19 0.43 0.20 -0.55 8.60 8.87 3hstA1 GLU 336 HA 0.12 0.21 0.92 -0.75 4.29 4.78 3hstA1 GLU 336 HB2 0.29 -0.11 -0.04 -0.04 2.09 2.19 3hstA1 GLU 336 HB3 0.23 0.02 -0.03 -0.04 1.99 2.18 3hstA1 GLU 336 HG2 0.07 0.04 -0.25 -0.04 2.34 2.15 3hstA1 GLU 336 HG3 0.12 -0.10 -0.06 -0.04 2.34 2.26 3hstA1 ILE 337 H 0.13 0.15 0.10 -0.55 8.25 8.08 3hstA1 ILE 337 HA 0.22 0.04 0.56 -0.75 4.18 4.25 3hstA1 ILE 337 HB 0.11 -0.01 0.08 -0.04 1.89 2.03 3hstA1 ILE 337 HG12 0.07 -0.03 -0.04 -0.04 1.49 1.45 3hstA1 ILE 337 HG13 0.18 0.15 0.01 -0.04 1.21 1.51 3hstA1 ILE 337 HG23 0.09 0.01 -0.08 -0.04 0.93 0.91 3hstA1 ILE 337 HD13 0.14 -0.02 -0.09 -0.04 0.88 0.86 3hstA1 MET 338 H 0.21 0.50 0.31 -0.55 8.47 8.94 3hstA1 MET 338 HA -0.57 0.05 0.54 -0.75 4.52 3.78 3hstA1 MET 338 HB2 -0.31 -0.12 0.15 -0.04 2.15 1.83 3hstA1 MET 338 HB3 -0.42 0.15 0.10 -0.04 2.03 1.81 3hstA1 MET 338 HG2 -0.98 0.00 0.02 -0.04 2.63 1.63 3hstA1 MET 338 HG3 -0.00 0.09 -0.14 -0.04 2.56 2.47 3hstA1 MET 338 HE3 -0.07 -0.03 -0.12 -0.04 2.10 1.83 3hstA1 PRO 339 HA -0.15 0.12 0.62 -0.51 4.44 4.52 3hstA1 PRO 339 HB2 -0.39 -0.03 -0.05 -0.04 2.28 1.76 3hstA1 PRO 339 HB3 -0.80 -0.01 0.08 -0.04 2.02 1.25 3hstA1 PRO 339 HG2 -0.42 -0.02 0.05 -0.04 2.03 1.59 3hstA1 PRO 339 HG3 -0.91 0.11 0.07 -0.04 2.03 1.26 3hstA1 PRO 339 HD2 -0.72 0.00 0.22 -0.04 3.68 3.14 3hstA1 PRO 339 HD3 -0.26 0.27 0.18 -0.04 3.65 3.79 3hstA1 ASN 340 H 0.03 0.18 0.08 -0.55 8.53 8.27 3hstA1 ASN 340 HA -0.14 0.26 0.90 -0.75 4.76 5.02 3hstA1 ASN 340 HB2 -0.00 -0.20 0.16 -0.04 2.88 2.80 3hstA1 ASN 340 HB3 0.17 0.14 -0.05 -0.04 2.79 3.01 3hstA1 ASN 340 HD21 0.22 0.37 -0.30 -0.04 7.03 7.28 3hstA1 ASN 340 HD22 0.18 0.10 -0.18 -0.04 7.74 7.80 3hstA1 ILE 341 H -0.15 0.00 -0.11 -0.55 8.25 7.45 3hstA1 ILE 341 HA -0.01 0.13 0.22 -0.75 4.18 3.76 3hstA1 ILE 341 HB -0.09 0.05 0.08 -0.04 1.89 1.88 3hstA1 ILE 341 HG12 -0.34 -0.00 -0.02 -0.04 1.49 1.08 3hstA1 ILE 341 HG13 -0.26 -0.13 -0.16 -0.04 1.21 0.61 3hstA1 ILE 341 HG23 0.06 0.01 0.05 -0.04 0.93 1.00 3hstA1 ILE 341 HD13 -0.67 0.03 -0.11 -0.04 0.88 0.09 3hstA1 PRO 342 HA -0.09 0.04 0.30 -0.51 4.44 4.19 3hstA1 PRO 342 HB2 0.00 0.05 0.00 -0.04 2.28 2.29 3hstA1 PRO 342 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 3hstA1 PRO 342 HG2 0.10 0.09 0.04 -0.04 2.03 2.22 3hstA1 PRO 342 HG3 -0.01 0.14 -0.13 -0.04 2.03 1.99 3hstA1 PRO 342 HD2 0.02 0.10 0.15 -0.04 3.68 3.91 3hstA1 PRO 342 HD3 0.09 0.11 0.16 -0.04 3.65 3.97 3hstA1 GLN 343 H -0.13 0.07 -0.50 -0.55 8.47 7.36 3hstA1 GLN 343 HA 0.03 0.12 0.34 -0.75 4.36 4.10 3hstA1 GLN 343 HB2 -0.42 -0.05 -0.03 -0.04 2.15 1.61 3hstA1 GLN 343 HB3 0.03 0.14 0.11 -0.04 2.02 2.26 3hstA1 GLN 343 HG2 -0.09 0.10 0.00 -0.04 2.40 2.37 3hstA1 GLN 343 HG3 -0.00 0.05 -0.02 -0.04 2.39 2.37 3hstA1 GLN 343 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 3hstA1 GLN 343 HE22 -0.01 0.07 -0.03 -0.04 7.69 7.68 3hstA1 MET 344 H -0.04 0.48 -0.50 -0.55 8.47 7.86 3hstA1 MET 344 HA 0.04 0.05 0.38 -0.75 4.52 4.24 3hstA1 MET 344 HB2 -0.04 0.21 -0.02 -0.04 2.15 2.25 3hstA1 MET 344 HB3 -0.02 -0.10 -0.05 -0.04 2.03 1.81 3hstA1 MET 344 HG2 -0.16 -0.09 -0.14 -0.04 2.63 2.20 3hstA1 MET 344 HG3 -0.21 0.24 -0.16 -0.04 2.56 2.39 3hstA1 MET 344 HE3 -0.77 -0.01 0.02 -0.04 2.10 1.29 3hstA1 SER 345 H 0.06 0.32 -0.12 -0.55 8.46 8.17 3hstA1 SER 345 HA 0.11 0.01 0.38 -0.75 4.49 4.23 3hstA1 SER 345 HB2 0.05 -0.01 0.05 -0.04 3.95 3.99 3hstA1 SER 345 HB3 0.03 0.03 0.08 -0.04 3.93 4.03 3hstA1 ALA 346 H 0.17 0.15 -0.16 -0.55 8.40 8.02 3hstA1 ALA 346 HA 0.31 -0.02 0.47 -0.75 4.34 4.34 3hstA1 ALA 346 HB3 0.16 0.11 0.12 -0.04 1.41 1.75 3hstA1 PHE 347 H 0.21 0.47 -0.13 -0.55 8.34 8.34 3hstA1 PHE 347 HA -0.12 0.05 0.46 -0.75 4.62 4.26 3hstA1 PHE 347 HB2 -0.32 0.07 0.09 -0.04 3.15 2.95 3hstA1 PHE 347 HB3 -0.33 0.04 0.19 -0.04 3.06 2.92 3hstA1 PHE 347 HD2 -1.09 0.05 -0.01 -0.04 7.28 6.19 3hstA1 PHE 347 HE2 -1.33 -0.00 -0.10 -0.04 7.38 5.91 3hstA1 PHE 347 HZ -2.83 0.00 -0.13 -0.04 7.32 4.33 3hstA1 TRP 348 H -0.01 0.68 -0.02 -0.55 7.97 8.07 3hstA1 TRP 348 HA -0.47 -0.06 0.50 -0.75 4.62 3.84 3hstA1 TRP 348 HB2 -0.28 0.18 0.20 -0.04 3.23 3.29 3hstA1 TRP 348 HB3 -0.24 -0.10 0.00 -0.04 3.23 2.85 3hstA1 TRP 348 HD1 -0.10 0.02 -0.19 -0.04 7.22 6.90 3hstA1 TRP 348 HE1 -0.17 -0.02 -0.06 -0.04 10.20 9.92 3hstA1 TRP 348 HE3 -0.18 -0.03 0.01 -0.04 7.59 7.35 3hstA1 TRP 348 HZ2 -0.15 0.03 -0.03 -0.04 7.44 7.25 3hstA1 TRP 348 HZ3 0.13 -0.00 -0.34 -0.04 7.13 6.88 3hstA1 TRP 348 HH2 0.34 0.04 -0.01 -0.04 7.19 7.52 3hstA1 TYR 349 H 0.02 0.72 0.00 -0.55 8.29 8.48 3hstA1 TYR 349 HA 0.07 -0.02 0.56 -0.75 4.56 4.41 3hstA1 TYR 349 HB2 0.05 0.13 0.13 -0.04 3.06 3.34 3hstA1 TYR 349 HB3 0.04 -0.03 0.01 -0.04 2.98 2.96 3hstA1 TYR 349 HD2 0.06 -0.01 -0.13 -0.04 7.15 7.03 3hstA1 TYR 349 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.75 3hstA1 ALA 350 H 0.08 0.67 -0.18 -0.55 8.40 8.43 3hstA1 ALA 350 HA 0.05 -0.00 0.46 -0.75 4.34 4.09 3hstA1 ALA 350 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 3hstA1 VAL 351 H -0.22 0.52 -0.04 -0.55 8.24 7.95 3hstA1 VAL 351 HA -0.03 0.04 0.58 -0.75 4.13 3.97 3hstA1 VAL 351 HB -0.22 0.01 0.11 -0.04 2.12 1.98 3hstA1 VAL 351 HG13 0.20 -0.02 -0.01 -0.04 0.97 1.09 3hstA1 VAL 351 HG23 -0.67 0.09 0.00 -0.04 0.95 0.32 3hstA1 ARG 352 H 0.06 0.62 -0.11 -0.55 8.46 8.48 3hstA1 ARG 352 HA 0.12 -0.01 0.48 -0.75 4.34 4.17 3hstA1 ARG 352 HB2 0.12 0.11 0.24 -0.04 1.90 2.32 3hstA1 ARG 352 HB3 0.14 0.10 0.19 -0.04 1.80 2.19 3hstA1 ARG 352 HG2 0.09 -0.00 0.00 -0.04 1.67 1.72 3hstA1 ARG 352 HG3 0.11 0.02 0.22 -0.04 1.67 1.97 3hstA1 ARG 352 HD2 0.12 -0.06 0.04 -0.04 3.22 3.28 3hstA1 ARG 352 HD3 0.13 0.00 0.02 -0.04 3.22 3.33 3hstA1 THR 353 H 0.08 0.54 -0.10 -0.55 8.28 8.25 3hstA1 THR 353 HA 0.05 -0.00 0.48 -0.75 4.39 4.16 3hstA1 THR 353 HB 0.05 0.09 0.11 -0.04 4.32 4.53 3hstA1 THR 353 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.10 3hstA1 ALA 354 H 0.04 0.60 -0.13 -0.55 8.40 8.37 3hstA1 ALA 354 HA 0.03 -0.04 0.43 -0.75 4.34 4.01 3hstA1 ALA 354 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 3hstA1 VAL 355 H 0.06 0.70 -0.11 -0.55 8.24 8.34 3hstA1 VAL 355 HA 0.04 -0.05 0.30 -0.75 4.13 3.67 3hstA1 VAL 355 HB 0.10 0.14 0.12 -0.04 2.12 2.43 3hstA1 VAL 355 HG13 0.07 -0.01 -0.06 -0.04 0.97 0.93 3hstA1 VAL 355 HG23 0.12 -0.00 0.01 -0.04 0.95 1.04 3hstA1 ILE 356 H 0.05 0.59 -0.06 -0.55 8.25 8.28 3hstA1 ILE 356 HA 0.02 0.03 0.39 -0.75 4.18 3.87 3hstA1 ILE 356 HB 0.04 0.08 0.19 -0.04 1.89 2.16 3hstA1 ILE 356 HG12 0.03 -0.03 0.08 -0.04 1.49 1.53 3hstA1 ILE 356 HG13 0.05 0.08 0.13 -0.04 1.21 1.43 3hstA1 ILE 356 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.78 3hstA1 ILE 356 HD13 0.05 -0.03 0.02 -0.04 0.88 0.88 3hstA1 ASN 357 H 0.03 0.57 -0.30 -0.55 8.53 8.28 3hstA1 ASN 357 HA 0.01 -0.00 0.28 -0.75 4.76 4.30 3hstA1 ASN 357 HB2 0.02 0.13 0.08 -0.04 2.88 3.07 3hstA1 ASN 357 HB3 0.01 -0.14 -0.10 -0.04 2.79 2.53 3hstA1 ASN 357 HD21 0.02 -0.04 -0.07 -0.04 7.03 6.90 3hstA1 ASN 357 HD22 0.02 -0.03 -0.12 -0.04 7.74 7.57 3hstA1 ALA 358 H 0.02 0.58 0.00 -0.55 8.40 8.45 3hstA1 ALA 358 HA 0.00 0.24 0.63 -0.75 4.34 4.46 3hstA1 ALA 358 HB3 0.01 -0.03 0.01 -0.04 1.41 1.35 3hstA1 ALA 359 H 0.01 0.67 0.02 -0.55 8.40 8.55 3hstA1 ALA 359 HA -0.01 -0.02 0.50 -0.75 4.34 4.05 3hstA1 ALA 359 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 3hstA1 SER 360 H 0.00 0.45 -0.18 -0.55 8.46 8.18 3hstA1 SER 360 HA -0.01 0.07 0.63 -0.75 4.49 4.43 3hstA1 SER 360 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.98 3hstA1 SER 360 HB3 0.00 0.09 0.14 -0.04 3.93 4.12 3hstA1 GLY 361 H -0.00 0.34 -0.34 -0.55 8.43 7.88 3hstA1 GLY 361 HA2 -0.00 0.02 0.29 -0.51 4.01 3.80 3hstA1 GLY 361 HA3 -0.00 0.10 0.68 -0.51 4.01 4.28 3hstA1 ARG 362 H 0.00 0.17 -0.09 -0.55 8.46 7.99 3hstA1 ARG 362 HA 0.00 0.02 0.18 -0.75 4.34 3.79 3hstA1 ARG 362 HB2 0.00 -0.00 0.06 -0.04 1.90 1.92 3hstA1 ARG 362 HB3 0.01 -0.02 0.12 -0.04 1.80 1.87 3hstA1 ARG 362 HG2 0.01 -0.02 -0.19 -0.04 1.67 1.42 3hstA1 ARG 362 HG3 0.00 -0.01 0.06 -0.04 1.67 1.69 3hstA1 ARG 362 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 3hstA1 ARG 362 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 3hstA1 GLN 363 H 0.01 0.45 -0.28 -0.55 8.47 8.10 3hstA1 GLN 363 HA 0.01 0.12 0.76 -0.75 4.36 4.49 3hstA1 GLN 363 HB2 0.01 -0.02 -0.19 -0.04 2.15 1.91 3hstA1 GLN 363 HB3 0.01 -0.12 -0.08 -0.04 2.02 1.78 3hstA1 GLN 363 HG2 0.01 0.09 -0.13 -0.04 2.40 2.33 3hstA1 GLN 363 HG3 0.01 -0.04 -0.38 -0.04 2.39 1.94 3hstA1 GLN 363 HE21 0.01 0.03 -0.13 -0.04 6.97 6.84 3hstA1 GLN 363 HE22 0.01 -0.02 -0.13 -0.04 7.69 7.51 3hstA1 THR 364 H 0.01 0.06 0.10 -0.55 8.28 7.90 3hstA1 THR 364 HA 0.00 0.25 0.61 -0.75 4.39 4.50 3hstA1 THR 364 HB 0.00 0.01 0.19 -0.04 4.32 4.48 3hstA1 THR 364 HG23 0.00 0.06 0.06 -0.04 1.22 1.30 3hstA1 VAL 365 H 0.00 0.22 0.14 -0.55 8.24 8.05 3hstA1 VAL 365 HA 0.00 0.12 0.54 -0.75 4.13 4.04 3hstA1 VAL 365 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 3hstA1 VAL 365 HG13 0.00 0.04 -0.07 -0.04 0.97 0.90 3hstA1 VAL 365 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.90 3hstA1 ASP 366 H 0.01 0.10 -0.15 -0.55 8.40 7.80 3hstA1 ASP 366 HA 0.01 0.13 0.27 -0.75 4.63 4.28 3hstA1 ASP 366 HB2 0.01 -0.03 0.07 -0.04 2.71 2.71 3hstA1 ASP 366 HB3 0.01 0.06 -0.03 -0.04 2.70 2.70 3hstA1 GLU 367 H 0.01 0.04 -0.22 -0.55 8.60 7.88 3hstA1 GLU 367 HA 0.01 0.13 0.56 -0.75 4.29 4.23 3hstA1 GLU 367 HB2 0.01 0.06 0.09 -0.04 2.09 2.21 3hstA1 GLU 367 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 3hstA1 GLU 367 HG2 0.01 0.01 0.10 -0.04 2.34 2.42 3hstA1 GLU 367 HG3 0.01 0.11 -0.05 -0.04 2.34 2.37 3hstA1 ALA 368 H 0.01 0.50 -0.26 -0.55 8.40 8.10 3hstA1 ALA 368 HA 0.02 0.03 0.42 -0.75 4.34 4.06 3hstA1 ALA 368 HB3 0.01 0.01 0.04 -0.04 1.41 1.44 3hstA1 LEU 369 H 0.01 0.56 -0.05 -0.55 8.37 8.35 3hstA1 LEU 369 HA 0.02 0.01 0.43 -0.75 4.35 4.06 3hstA1 LEU 369 HB2 0.01 0.05 0.07 -0.04 1.64 1.73 3hstA1 LEU 369 HB3 0.01 0.08 0.02 -0.04 1.64 1.71 3hstA1 LEU 369 HG 0.01 0.05 0.07 -0.04 1.64 1.72 3hstA1 LEU 369 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.73 3hstA1 LEU 369 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 3hstA1 LYS 370 H 0.01 0.37 -0.41 -0.55 8.42 7.84 3hstA1 LYS 370 HA 0.01 0.01 0.44 -0.75 4.32 4.03 3hstA1 LYS 370 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 3hstA1 LYS 370 HB3 0.01 0.09 0.21 -0.04 1.79 2.05 3hstA1 LYS 370 HG2 0.02 -0.03 -0.31 -0.04 1.46 1.09 3hstA1 LYS 370 HG3 0.01 -0.02 0.00 -0.04 1.46 1.41 3hstA1 LYS 370 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 3hstA1 LYS 370 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 3hstA1 LYS 370 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 3hstA1 LYS 370 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 3hstA1 ASP 371 H 0.02 0.55 -0.02 -0.55 8.40 8.40 3hstA1 ASP 371 HA 0.02 0.00 0.46 -0.75 4.63 4.36 3hstA1 ASP 371 HB2 0.02 0.14 0.16 -0.04 2.71 2.99 3hstA1 ASP 371 HB3 0.02 -0.03 -0.04 -0.04 2.70 2.61 3hstA1 ALA 372 H 0.02 0.63 -0.11 -0.55 8.40 8.38 3hstA1 ALA 372 HA 0.02 0.01 0.55 -0.75 4.34 4.16 3hstA1 ALA 372 HB3 0.00 0.02 -0.04 -0.04 1.41 1.35 3hstA1 GLN 373 H 0.02 0.50 -0.34 -0.55 8.47 8.10 3hstA1 GLN 373 HA 0.01 -0.04 0.46 -0.75 4.36 4.04 3hstA1 GLN 373 HB2 0.00 -0.04 0.08 -0.04 2.15 2.16 3hstA1 GLN 373 HB3 0.02 0.16 0.22 -0.04 2.02 2.37 3hstA1 GLN 373 HG2 0.02 0.04 -0.19 -0.04 2.40 2.23 3hstA1 GLN 373 HG3 0.00 -0.09 0.04 -0.04 2.39 2.31 3hstA1 GLN 373 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 3hstA1 GLN 373 HE22 -0.00 0.10 0.09 -0.04 7.69 7.84 3hstA1 THR 374 H 0.03 0.53 0.07 -0.55 8.28 8.35 3hstA1 THR 374 HA 0.04 -0.00 0.47 -0.75 4.39 4.15 3hstA1 THR 374 HB 0.03 0.13 0.15 -0.04 4.32 4.58 3hstA1 THR 374 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 3hstA1 ASN 375 H 0.04 0.56 -0.24 -0.55 8.53 8.34 3hstA1 ASN 375 HA 0.05 0.08 0.50 -0.75 4.76 4.64 3hstA1 ASN 375 HB2 0.04 -0.01 0.10 -0.04 2.88 2.98 3hstA1 ASN 375 HB3 0.06 -0.05 0.04 -0.04 2.79 2.80 3hstA1 ASN 375 HD21 0.02 -0.07 -0.06 -0.04 7.03 6.89 3hstA1 ASN 375 HD22 0.03 -0.05 -0.06 -0.04 7.74 7.62 3hstA1 SER 376 H 0.05 0.56 -0.13 -0.55 8.46 8.40 3hstA1 SER 376 HA 0.13 -0.02 0.42 -0.75 4.49 4.26 3hstA1 SER 376 HB2 0.03 0.06 0.20 -0.04 3.95 4.20 3hstA1 SER 376 HB3 -0.00 -0.08 0.03 -0.04 3.93 3.84 3hstA1 SER 377 H 0.09 0.43 -0.14 -0.55 8.46 8.29 3hstA1 SER 377 HA 0.22 0.20 0.54 -0.75 4.49 4.69 3hstA1 SER 377 HB2 0.12 -0.02 0.24 -0.04 3.95 4.26 3hstA1 SER 377 HB3 0.12 -0.12 0.02 -0.04 3.93 3.91 3hstA1 SER 378 H 0.09 0.32 -0.57 -0.55 8.46 7.75 3hstA1 SER 378 HA 0.06 0.03 0.38 -0.75 4.49 4.20 3hstA1 SER 378 HB2 0.04 -0.07 0.01 -0.04 3.95 3.89 3hstA1 SER 378 HB3 0.05 0.14 -0.32 -0.04 3.93 3.77