============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 12 1.040 34.290 25.468 30.997 -99.200 -91.000 TRP6 12 1.020 35.157 24.407 29.078 -99.200 -91.000 TYR 30 0.840 36.070 9.407 59.042 -99.200 -91.000 TYR 34 0.840 36.636 20.036 48.126 -99.200 -91.000 HIS 38 0.900 20.455 24.335 47.926 -99.200 -91.000 HIS 42 0.900 28.499 15.490 42.525 -99.200 -91.000 HIS 54 0.900 20.443 18.224 43.192 -99.200 -91.000 TYR 110 0.840 18.122 35.803 55.131 -99.200 -91.000 HIS 111 0.900 21.289 33.828 52.663 -99.200 -91.000 TYR 130 0.840 29.911 29.686 49.214 -99.200 -91.000 PHE 145 1.000 25.336 23.339 68.461 -99.200 -91.000 PHE 150 1.000 18.865 30.910 64.038 -99.200 -91.000 TYR 160 0.840 22.547 44.463 55.190 -99.200 -91.000 HIS 161 0.900 20.711 40.185 53.157 -99.200 -91.000 PHE 163 1.000 16.834 50.540 53.241 -99.200 -91.000 HIS 167 0.900 12.524 50.768 51.284 -99.200 -91.000 TYR 168 0.840 19.149 47.995 43.756 -99.200 -91.000 TYR 169 0.840 17.678 43.448 44.135 -99.200 -91.000 TYR 176 0.840 12.544 37.280 63.410 -99.200 -91.000 PHE 213 1.000 39.180 15.680 51.970 -99.200 -91.000 HIS 225 0.900 43.363 30.310 40.317 -99.200 -91.000 TYR 228 0.840 35.667 38.194 36.765 -99.200 -91.000 TYR 230 0.840 30.469 34.926 30.670 -99.200 -91.000 TYR 251 0.840 48.798 15.825 56.888 -99.200 -91.000 TYR 254 0.840 45.310 9.705 42.483 -99.200 -91.000 TYR 262 0.840 30.192 14.327 25.963 -99.200 -91.000 PHE 271 1.000 31.801 24.160 24.951 -99.200 -91.000 PHE 282 1.000 26.311 10.402 18.160 -99.200 -91.000 TYR 290 0.840 18.411 16.478 24.888 -99.200 -91.000 TRP 302 1.040 34.957 17.956 18.149 -99.200 -91.000 TRP6 302 1.020 34.321 15.716 17.837 -99.200 -91.000 PHE 320 1.000 43.211 13.922 33.143 -99.200 -91.000 TYR 340 0.840 42.035 27.379 23.517 -99.200 -91.000 TRP 358 1.040 38.820 32.428 27.805 -99.200 -91.000 TRP6 358 1.020 39.130 30.088 27.793 -99.200 -91.000 TYR 365 0.840 38.655 20.875 16.889 -99.200 -91.000 TRP 371 1.040 34.928 4.113 20.141 -99.200 -91.000 TRP6 371 1.020 36.344 5.957 20.592 -99.200 -91.000 PHE 376 1.000 26.011 0.710 27.348 -99.200 -91.000 HIS 381 0.900 43.043 -0.937 29.310 -99.200 -91.000 TYR 391 0.840 39.125 10.547 22.801 -99.200 -91.000 PHE 422 1.000 40.579 6.095 48.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hidA1 MET 1 HA 0.01 -0.07 0.22 -0.75 4.52 3.92 3hidA1 MET 1 HB2 0.00 -0.03 0.06 -0.04 2.15 2.14 3hidA1 MET 1 HB3 0.01 -0.06 0.08 -0.04 2.03 2.02 3hidA1 MET 1 HG2 -0.00 -0.05 -0.03 -0.04 2.63 2.50 3hidA1 MET 1 HG3 0.02 0.21 -0.25 -0.04 2.56 2.49 3hidA1 MET 1 HE3 -0.02 0.01 0.01 -0.04 2.10 2.05 3hidA1 GLY 2 H 0.04 0.04 -0.00 -0.55 8.43 7.96 3hidA1 GLY 2 HA2 0.05 0.02 0.48 -0.51 4.01 4.05 3hidA1 GLY 2 HA3 0.08 0.07 0.34 -0.51 4.01 3.99 3hidA1 LYS 3 H 0.11 0.45 0.15 -0.55 8.42 8.58 3hidA1 LYS 3 HA 0.07 0.09 0.73 -0.75 4.32 4.46 3hidA1 LYS 3 HB2 0.00 0.10 -0.01 -0.04 1.87 1.92 3hidA1 LYS 3 HB3 0.07 -0.03 -0.10 -0.04 1.79 1.69 3hidA1 LYS 3 HG2 0.06 -0.02 -0.17 -0.04 1.46 1.29 3hidA1 LYS 3 HG3 0.05 0.02 -0.31 -0.04 1.46 1.18 3hidA1 LYS 3 HD2 0.14 0.04 -0.06 -0.04 1.69 1.77 3hidA1 LYS 3 HD3 0.11 0.05 -0.19 -0.04 1.68 1.62 3hidA1 LYS 3 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.93 3hidA1 LYS 3 HE3 0.06 0.13 0.07 -0.04 2.99 3.21 3hidA1 ASN 4 H 0.11 0.14 0.19 -0.55 8.53 8.42 3hidA1 ASN 4 HA 0.17 0.04 0.79 -0.75 4.76 5.01 3hidA1 ASN 4 HB2 0.18 -0.06 0.19 -0.04 2.88 3.14 3hidA1 ASN 4 HB3 0.33 -0.00 0.05 -0.04 2.79 3.13 3hidA1 ASN 4 HD21 0.15 -0.05 0.08 -0.04 7.03 7.17 3hidA1 ASN 4 HD22 0.22 0.45 0.19 -0.04 7.74 8.57 3hidA1 VAL 5 H 0.05 0.53 0.41 -0.55 8.24 8.68 3hidA1 VAL 5 HA -0.01 0.36 0.99 -0.75 4.13 4.72 3hidA1 VAL 5 HB -0.56 -0.08 0.08 -0.04 2.12 1.53 3hidA1 VAL 5 HG13 -0.17 -0.03 -0.23 -0.04 0.97 0.49 3hidA1 VAL 5 HG23 -1.04 0.05 -0.35 -0.04 0.95 -0.43 3hidA1 VAL 6 H 0.10 0.69 0.40 -0.55 8.24 8.89 3hidA1 VAL 6 HA 0.26 0.11 1.02 -0.75 4.13 4.77 3hidA1 VAL 6 HB 0.04 0.01 0.19 -0.04 2.12 2.32 3hidA1 VAL 6 HG13 0.09 -0.03 -0.19 -0.04 0.97 0.79 3hidA1 VAL 6 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.77 3hidA1 VAL 7 H 0.21 0.80 0.36 -0.55 8.24 9.06 3hidA1 VAL 7 HA 0.09 0.32 0.97 -0.75 4.13 4.76 3hidA1 VAL 7 HB 0.11 -0.04 0.19 -0.04 2.12 2.34 3hidA1 VAL 7 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.80 3hidA1 VAL 7 HG23 0.06 0.01 -0.19 -0.04 0.95 0.79 3hidA1 LEU 8 H 0.08 0.59 0.35 -0.55 8.37 8.84 3hidA1 LEU 8 HA 0.09 0.13 0.75 -0.75 4.35 4.57 3hidA1 LEU 8 HB2 0.09 0.07 0.02 -0.04 1.64 1.78 3hidA1 LEU 8 HB3 0.17 0.02 -0.29 -0.04 1.64 1.50 3hidA1 LEU 8 HG 0.07 0.07 -0.19 -0.04 1.64 1.55 3hidA1 LEU 8 HD13 0.03 0.01 -0.30 -0.04 0.93 0.63 3hidA1 LEU 8 HD23 0.09 0.02 -0.12 -0.04 0.89 0.84 3hidA1 GLY 9 H 0.05 0.27 0.07 -0.55 8.43 8.28 3hidA1 GLY 9 HA2 0.03 0.14 0.82 -0.51 4.01 4.49 3hidA1 GLY 9 HA3 0.03 0.03 0.43 -0.51 4.01 3.98 3hidA1 THR 10 H 0.01 0.66 0.35 -0.55 8.28 8.76 3hidA1 THR 10 HA -0.01 0.15 0.64 -0.75 4.39 4.41 3hidA1 THR 10 HB 0.06 0.02 0.12 -0.04 4.32 4.48 3hidA1 THR 10 HG23 0.16 0.04 -0.12 -0.04 1.22 1.26 3hidA1 GLN 11 H -0.08 -0.07 -0.22 -0.55 8.47 7.55 3hidA1 GLN 11 HA -0.55 0.28 0.75 -0.75 4.36 4.09 3hidA1 GLN 11 HB2 -0.05 -0.00 0.15 -0.04 2.15 2.20 3hidA1 GLN 11 HB3 -0.15 0.07 0.17 -0.04 2.02 2.07 3hidA1 GLN 11 HG2 -0.16 0.06 -0.06 -0.04 2.40 2.20 3hidA1 GLN 11 HG3 -0.11 -0.07 -0.38 -0.04 2.39 1.78 3hidA1 GLN 11 HE21 0.01 0.42 -0.03 -0.04 6.97 7.33 3hidA1 GLN 11 HE22 0.04 -0.11 -0.07 -0.04 7.69 7.51 3hidA1 TRP 12 H 0.14 0.32 0.08 -0.55 7.97 7.96 3hidA1 TRP 12 HA -0.05 0.08 0.78 -0.75 4.62 4.67 3hidA1 TRP 12 HB2 -0.20 0.35 0.28 -0.04 3.23 3.62 3hidA1 TRP 12 HB3 -0.14 0.03 0.20 -0.04 3.23 3.27 3hidA1 TRP 12 HD1 -0.12 0.08 -0.15 -0.04 7.22 6.98 3hidA1 TRP 12 HE1 -0.25 0.05 0.01 -0.04 10.20 9.96 3hidA1 TRP 12 HE3 -0.23 0.13 0.02 -0.04 7.59 7.47 3hidA1 TRP 12 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 3hidA1 TRP 12 HZ3 0.05 -0.05 -0.08 -0.04 7.13 7.02 3hidA1 TRP 12 HH2 0.25 -0.10 -0.04 -0.04 7.19 7.27 3hidA1 GLY 13 H 0.04 -0.10 -0.39 -0.55 8.43 7.44 3hidA1 GLY 13 HA2 0.06 0.03 0.02 -0.51 4.01 3.62 3hidA1 GLY 13 HA3 0.07 0.23 0.45 -0.51 4.01 4.24 3hidA1 ASP 14 H 0.07 0.15 0.16 -0.55 8.40 8.23 3hidA1 ASP 14 HA 0.06 0.01 0.36 -0.75 4.63 4.31 3hidA1 ASP 14 HB2 0.04 0.19 -0.17 -0.04 2.71 2.73 3hidA1 ASP 14 HB3 0.04 0.06 0.16 -0.04 2.70 2.91 3hidA1 GLU 15 H 0.03 -0.01 -0.26 -0.55 8.60 7.80 3hidA1 GLU 15 HA -0.03 0.24 0.44 -0.75 4.29 4.18 3hidA1 GLU 15 HB2 0.00 -0.05 -0.04 -0.04 2.09 1.96 3hidA1 GLU 15 HB3 -0.01 0.01 -0.14 -0.04 1.99 1.82 3hidA1 GLU 15 HG2 -0.01 0.06 0.10 -0.04 2.34 2.45 3hidA1 GLU 15 HG3 -0.01 0.19 -0.08 -0.04 2.34 2.40 3hidA1 GLY 16 H 0.00 -0.05 -0.21 -0.55 8.43 7.62 3hidA1 GLY 16 HA2 -0.00 0.04 0.24 -0.51 4.01 3.78 3hidA1 GLY 16 HA3 0.00 0.22 0.60 -0.51 4.01 4.32 3hidA1 LYS 17 H -0.11 0.03 0.07 -0.55 8.42 7.85 3hidA1 LYS 17 HA -0.07 0.15 0.20 -0.75 4.32 3.84 3hidA1 LYS 17 HB2 -0.10 -0.02 -0.02 -0.04 1.87 1.69 3hidA1 LYS 17 HB3 -0.51 -0.02 0.10 -0.04 1.79 1.32 3hidA1 LYS 17 HG2 -0.31 -0.03 -0.30 -0.04 1.46 0.78 3hidA1 LYS 17 HG3 -0.07 0.00 -0.11 -0.04 1.46 1.24 3hidA1 LYS 17 HD2 -0.00 -0.16 -0.05 -0.04 1.69 1.43 3hidA1 LYS 17 HD3 -0.01 0.12 0.07 -0.04 1.68 1.83 3hidA1 LYS 17 HE2 0.05 -0.19 -0.71 -0.04 2.99 2.10 3hidA1 LYS 17 HE3 0.09 0.06 0.23 -0.04 2.99 3.34 3hidA1 GLY 18 H -0.28 0.06 -0.06 -0.55 8.43 7.60 3hidA1 GLY 18 HA2 -0.16 0.05 0.22 -0.51 4.01 3.62 3hidA1 GLY 18 HA3 -0.06 0.02 0.13 -0.51 4.01 3.59 3hidA1 LYS 19 H -0.03 0.13 -0.21 -0.55 8.42 7.74 3hidA1 LYS 19 HA 0.00 0.03 0.43 -0.75 4.32 4.03 3hidA1 LYS 19 HB2 0.01 0.12 0.14 -0.04 1.87 2.10 3hidA1 LYS 19 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 3hidA1 LYS 19 HG2 0.01 -0.01 -0.47 -0.04 1.46 0.96 3hidA1 LYS 19 HG3 0.01 -0.06 -0.12 -0.04 1.46 1.25 3hidA1 LYS 19 HD2 0.03 0.11 -0.15 -0.04 1.69 1.64 3hidA1 LYS 19 HD3 0.03 -0.08 -0.04 -0.04 1.68 1.55 3hidA1 LYS 19 HE2 0.02 -0.10 -0.16 -0.04 2.99 2.71 3hidA1 LYS 19 HE3 0.01 -0.04 -0.24 -0.04 2.99 2.69 3hidA1 VAL 20 H -0.02 0.20 -0.39 -0.55 8.24 7.48 3hidA1 VAL 20 HA 0.02 0.08 0.29 -0.75 4.13 3.77 3hidA1 VAL 20 HB 0.00 0.05 0.05 -0.04 2.12 2.18 3hidA1 VAL 20 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.83 3hidA1 VAL 20 HG23 0.02 0.03 -0.07 -0.04 0.95 0.88 3hidA1 VAL 21 H -0.01 0.46 -0.09 -0.55 8.24 8.05 3hidA1 VAL 21 HA 0.06 0.05 0.30 -0.75 4.13 3.78 3hidA1 VAL 21 HB 0.02 0.04 0.03 -0.04 2.12 2.16 3hidA1 VAL 21 HG13 0.07 -0.01 -0.31 -0.04 0.97 0.67 3hidA1 VAL 21 HG23 0.03 0.03 -0.06 -0.04 0.95 0.91 3hidA1 ASP 22 H 0.01 0.49 -0.21 -0.55 8.40 8.15 3hidA1 ASP 22 HA 0.02 0.09 0.29 -0.75 4.63 4.28 3hidA1 ASP 22 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 3hidA1 ASP 22 HB3 0.01 0.06 0.12 -0.04 2.70 2.85 3hidA1 LEU 23 H 0.02 0.46 -0.22 -0.55 8.37 8.08 3hidA1 LEU 23 HA 0.01 0.01 0.39 -0.75 4.35 4.00 3hidA1 LEU 23 HB2 0.01 -0.02 0.13 -0.04 1.64 1.72 3hidA1 LEU 23 HB3 0.02 0.07 0.16 -0.04 1.64 1.85 3hidA1 LEU 23 HG 0.02 -0.03 -0.11 -0.04 1.64 1.47 3hidA1 LEU 23 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 3hidA1 LEU 23 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.74 3hidA1 LEU 24 H 0.05 0.42 -0.36 -0.55 8.37 7.93 3hidA1 LEU 24 HA 0.07 0.08 0.36 -0.75 4.35 4.11 3hidA1 LEU 24 HB2 0.13 0.09 0.05 -0.04 1.64 1.86 3hidA1 LEU 24 HB3 0.35 -0.06 0.05 -0.04 1.64 1.93 3hidA1 LEU 24 HG 0.06 0.05 -0.04 -0.04 1.64 1.67 3hidA1 LEU 24 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.78 3hidA1 LEU 24 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 3hidA1 THR 25 H 0.02 0.39 -0.35 -0.55 8.28 7.80 3hidA1 THR 25 HA -0.00 -0.00 0.30 -0.75 4.39 3.93 3hidA1 THR 25 HB -0.02 0.01 -0.13 -0.04 4.32 4.14 3hidA1 THR 25 HG23 0.02 0.07 -0.03 -0.04 1.22 1.25 3hidA1 GLU 26 H -0.03 0.23 -0.27 -0.55 8.60 7.99 3hidA1 GLU 26 HA -0.05 0.03 0.28 -0.75 4.29 3.79 3hidA1 GLU 26 HB2 -0.03 0.10 0.10 -0.04 2.09 2.22 3hidA1 GLU 26 HB3 -0.05 -0.01 -0.05 -0.04 1.99 1.84 3hidA1 GLU 26 HG2 -0.05 0.01 -0.05 -0.04 2.34 2.21 3hidA1 GLU 26 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.28 3hidA1 ARG 27 H -0.15 0.06 -0.81 -0.55 8.46 7.01 3hidA1 ARG 27 HA -0.17 0.08 0.59 -0.75 4.34 4.09 3hidA1 ARG 27 HB2 -0.52 0.10 0.01 -0.04 1.90 1.45 3hidA1 ARG 27 HB3 -0.45 -0.04 -0.09 -0.04 1.80 1.18 3hidA1 ARG 27 HG2 -0.12 -0.04 -0.12 -0.04 1.67 1.35 3hidA1 ARG 27 HG3 -0.13 -0.05 -0.03 -0.04 1.67 1.41 3hidA1 ARG 27 HD2 -0.11 0.03 -0.03 -0.04 3.22 3.07 3hidA1 ARG 27 HD3 -0.07 -0.06 -0.04 -0.04 3.22 3.01 3hidA1 ALA 28 H -0.26 0.16 0.01 -0.55 8.40 7.77 3hidA1 ALA 28 HA -0.32 -0.03 0.26 -0.75 4.34 3.49 3hidA1 ALA 28 HB3 -0.11 -0.03 0.02 -0.04 1.41 1.25 3hidA1 LYS 29 H -0.13 0.23 0.30 -0.55 8.42 8.26 3hidA1 LYS 29 HA -0.26 0.33 0.97 -0.75 4.32 4.61 3hidA1 LYS 29 HB2 -0.20 0.02 0.14 -0.04 1.87 1.79 3hidA1 LYS 29 HB3 -0.25 -0.03 0.14 -0.04 1.79 1.61 3hidA1 LYS 29 HG2 -0.34 -0.05 -0.01 -0.04 1.46 1.01 3hidA1 LYS 29 HG3 -1.18 -0.07 -0.12 -0.04 1.46 0.06 3hidA1 LYS 29 HD2 -0.28 0.27 0.24 -0.04 1.69 1.87 3hidA1 LYS 29 HD3 -0.19 -0.02 0.07 -0.04 1.68 1.51 3hidA1 LYS 29 HE2 -0.14 -0.06 0.00 -0.04 2.99 2.76 3hidA1 LYS 29 HE3 -0.30 -0.08 -0.01 -0.04 2.99 2.57 3hidA1 TYR 30 H -0.03 0.23 0.28 -0.55 8.29 8.22 3hidA1 TYR 30 HA -0.04 0.41 0.95 -0.75 4.56 5.13 3hidA1 TYR 30 HB2 -0.09 -0.11 0.04 -0.04 3.06 2.86 3hidA1 TYR 30 HB3 -0.07 0.00 -0.04 -0.04 2.98 2.84 3hidA1 TYR 30 HD2 -0.03 0.04 -0.09 -0.04 7.15 7.03 3hidA1 TYR 30 HE2 -0.01 -0.00 -0.09 -0.04 6.85 6.70 3hidA1 VAL 31 H 0.06 0.65 0.27 -0.55 8.24 8.68 3hidA1 VAL 31 HA -0.01 0.35 0.94 -0.75 4.13 4.66 3hidA1 VAL 31 HB 0.03 -0.04 0.01 -0.04 2.12 2.08 3hidA1 VAL 31 HG13 0.06 -0.05 -0.22 -0.04 0.97 0.72 3hidA1 VAL 31 HG23 0.02 0.03 -0.23 -0.04 0.95 0.72 3hidA1 VAL 32 H -0.04 0.59 0.35 -0.55 8.24 8.59 3hidA1 VAL 32 HA 0.08 0.31 1.07 -0.75 4.13 4.83 3hidA1 VAL 32 HB -0.12 -0.05 0.09 -0.04 2.12 1.99 3hidA1 VAL 32 HG13 0.25 -0.00 -0.19 -0.04 0.97 0.99 3hidA1 VAL 32 HG23 -0.12 0.02 -0.25 -0.04 0.95 0.56 3hidA1 ARG 33 H 0.11 0.52 0.44 -0.55 8.46 8.97 3hidA1 ARG 33 HA 0.13 0.23 0.97 -0.75 4.34 4.93 3hidA1 ARG 33 HB2 0.08 0.02 0.31 -0.04 1.90 2.26 3hidA1 ARG 33 HB3 0.05 0.03 0.04 -0.04 1.80 1.87 3hidA1 ARG 33 HG2 0.08 -0.16 0.03 -0.04 1.67 1.59 3hidA1 ARG 33 HG3 0.05 0.15 -0.03 -0.04 1.67 1.80 3hidA1 ARG 33 HD2 0.04 0.09 -0.00 -0.04 3.22 3.31 3hidA1 ARG 33 HD3 0.02 -0.07 -0.13 -0.04 3.22 3.00 3hidA1 TYR 34 H -0.14 0.21 0.21 -0.55 8.29 8.03 3hidA1 TYR 34 HA 0.11 0.21 0.85 -0.75 4.56 4.98 3hidA1 TYR 34 HB2 0.07 -0.02 -0.11 -0.04 3.06 2.96 3hidA1 TYR 34 HB3 0.21 0.02 -0.33 -0.04 2.98 2.84 3hidA1 TYR 34 HD2 0.16 0.07 -0.34 -0.04 7.15 6.99 3hidA1 TYR 34 HE2 0.08 0.00 -0.45 -0.04 6.85 6.44 3hidA1 GLN 35 H -0.18 0.16 0.15 -0.55 8.47 8.05 3hidA1 GLN 35 HA 0.11 0.31 -0.14 -0.75 4.36 3.88 3hidA1 GLN 35 HB2 0.09 0.09 0.29 -0.04 2.15 2.57 3hidA1 GLN 35 HB3 0.00 -0.06 -0.40 -0.04 2.02 1.51 3hidA1 GLN 35 HG2 0.01 -0.20 0.07 -0.04 2.40 2.25 3hidA1 GLN 35 HG3 0.00 0.37 0.08 -0.04 2.39 2.80 3hidA1 GLN 35 HE21 -0.06 -0.17 -0.15 -0.04 6.97 6.55 3hidA1 GLN 35 HE22 -0.01 -0.04 -0.18 -0.04 7.69 7.42 3hidA1 GLY 36 H 0.21 0.19 0.16 -0.55 8.43 8.44 3hidA1 GLY 36 HA2 0.19 -0.03 0.31 -0.51 4.01 3.97 3hidA1 GLY 36 HA3 0.05 0.05 0.55 -0.51 4.01 4.15 3hidA1 GLY 37 H 0.04 0.03 0.12 -0.55 8.43 8.08 3hidA1 GLY 37 HA2 0.06 0.45 0.87 -0.51 4.01 4.88 3hidA1 GLY 37 HA3 0.08 -0.09 0.37 -0.51 4.01 3.87 3hidA1 HIS 38 H 0.37 0.15 0.06 -0.55 8.41 8.45 3hidA1 HIS 38 HA 0.02 0.29 0.35 -0.75 4.63 4.54 3hidA1 HIS 38 HB2 -0.02 -0.02 0.13 -0.04 3.26 3.32 3hidA1 HIS 38 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.17 3hidA1 HIS 38 HD2 -0.07 0.02 0.08 -0.04 6.97 6.95 3hidA1 HIS 38 HE1 -0.06 0.14 -0.18 -0.04 7.75 7.60 3hidA1 ASN 39 H -0.02 0.26 -0.47 -0.55 8.53 7.75 3hidA1 ASN 39 HA -0.11 0.22 0.78 -0.75 4.76 4.90 3hidA1 ASN 39 HB2 -0.07 0.05 0.16 -0.04 2.88 2.97 3hidA1 ASN 39 HB3 -0.21 0.05 -0.06 -0.04 2.79 2.53 3hidA1 ASN 39 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 3hidA1 ASN 39 HD22 -0.05 0.08 -0.00 -0.04 7.74 7.73 3hidA1 ALA 40 H 0.05 0.47 0.22 -0.55 8.40 8.59 3hidA1 ALA 40 HA -0.17 -0.05 0.40 -0.75 4.34 3.76 3hidA1 ALA 40 HB3 -0.55 0.02 0.07 -0.04 1.41 0.90 3hidA1 GLY 41 H 0.03 0.04 -0.03 -0.55 8.43 7.92 3hidA1 GLY 41 HA2 -0.36 0.00 0.17 -0.51 4.01 3.31 3hidA1 GLY 41 HA3 0.06 0.08 0.33 -0.51 4.01 3.96 3hidA1 HIS 42 H -0.12 0.62 0.06 -0.55 8.41 8.42 3hidA1 HIS 42 HA -0.02 0.00 0.65 -0.75 4.63 4.51 3hidA1 HIS 42 HB2 -0.03 0.09 0.06 -0.04 3.26 3.34 3hidA1 HIS 42 HB3 -0.01 -0.06 -0.03 -0.04 3.20 3.06 3hidA1 HIS 42 HD2 0.01 0.16 -0.22 -0.04 6.97 6.87 3hidA1 HIS 42 HE1 0.01 0.24 -0.17 -0.04 7.75 7.79 3hidA1 THR 43 H 0.05 0.06 0.21 -0.55 8.28 8.04 3hidA1 THR 43 HA 0.01 0.29 0.79 -0.75 4.39 4.73 3hidA1 THR 43 HB 0.03 -0.06 0.12 -0.04 4.32 4.37 3hidA1 THR 43 HG23 0.02 0.01 -0.22 -0.04 1.22 0.99 3hidA1 LEU 44 H 0.01 0.82 0.39 -0.55 8.37 9.05 3hidA1 LEU 44 HA 0.02 0.14 0.89 -0.75 4.35 4.64 3hidA1 LEU 44 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 3hidA1 LEU 44 HB3 0.01 0.02 -0.06 -0.04 1.64 1.57 3hidA1 LEU 44 HG 0.02 -0.00 -0.19 -0.04 1.64 1.43 3hidA1 LEU 44 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 3hidA1 LEU 44 HD23 0.02 0.02 -0.39 -0.04 0.89 0.49 3hidA1 VAL 45 H 0.02 0.27 0.12 -0.55 8.24 8.10 3hidA1 VAL 45 HA 0.02 0.42 0.71 -0.75 4.13 4.52 3hidA1 VAL 45 HB 0.03 0.05 -0.18 -0.04 2.12 1.98 3hidA1 VAL 45 HG13 0.03 -0.04 -0.39 -0.04 0.97 0.53 3hidA1 VAL 45 HG23 0.03 0.01 -0.35 -0.04 0.95 0.60 3hidA1 ILE 46 H 0.01 0.75 0.13 -0.55 8.25 8.59 3hidA1 ILE 46 HA 0.01 0.04 0.97 -0.75 4.18 4.45 3hidA1 ILE 46 HB 0.01 0.08 0.08 -0.04 1.89 2.02 3hidA1 ILE 46 HG12 0.00 0.04 -0.08 -0.04 1.49 1.42 3hidA1 ILE 46 HG13 0.01 -0.16 -0.47 -0.04 1.21 0.54 3hidA1 ILE 46 HG23 0.00 0.02 -0.08 -0.04 0.93 0.83 3hidA1 ILE 46 HD13 0.01 0.03 -0.11 -0.04 0.88 0.77 3hidA1 ASN 47 H 0.01 0.13 0.13 -0.55 8.53 8.26 3hidA1 ASN 47 HA 0.01 0.03 0.32 -0.75 4.76 4.37 3hidA1 ASN 47 HB2 0.01 0.15 -0.05 -0.04 2.88 2.95 3hidA1 ASN 47 HB3 0.01 0.04 0.21 -0.04 2.79 3.00 3hidA1 ASN 47 HD21 -0.00 0.04 -0.03 -0.04 7.03 7.00 3hidA1 ASN 47 HD22 0.00 0.05 -0.07 -0.04 7.74 7.68 3hidA1 GLY 48 H 0.02 -0.03 -0.46 -0.55 8.43 7.41 3hidA1 GLY 48 HA2 0.03 -0.04 0.16 -0.51 4.01 3.65 3hidA1 GLY 48 HA3 0.02 0.14 0.35 -0.51 4.01 4.01 3hidA1 GLU 49 H 0.01 0.50 -0.41 -0.55 8.60 8.16 3hidA1 GLU 49 HA 0.01 0.10 0.72 -0.75 4.29 4.37 3hidA1 GLU 49 HB2 0.01 0.03 0.01 -0.04 2.09 2.11 3hidA1 GLU 49 HB3 0.01 0.09 0.12 -0.04 1.99 2.17 3hidA1 GLU 49 HG2 0.01 0.03 -0.32 -0.04 2.34 2.02 3hidA1 GLU 49 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 3hidA1 LYS 50 H 0.02 0.15 0.18 -0.55 8.42 8.21 3hidA1 LYS 50 HA 0.02 0.27 0.69 -0.75 4.32 4.54 3hidA1 LYS 50 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 3hidA1 LYS 50 HB3 0.02 0.00 -0.05 -0.04 1.79 1.72 3hidA1 LYS 50 HG2 0.02 -0.03 -0.16 -0.04 1.46 1.25 3hidA1 LYS 50 HG3 0.02 0.04 0.02 -0.04 1.46 1.50 3hidA1 LYS 50 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 3hidA1 LYS 50 HD3 0.03 -0.01 -0.09 -0.04 1.68 1.57 3hidA1 LYS 50 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3hidA1 LYS 50 HE3 0.03 0.01 -0.03 -0.04 2.99 2.95 3hidA1 THR 51 H 0.01 0.80 0.40 -0.55 8.28 8.94 3hidA1 THR 51 HA 0.01 0.18 0.73 -0.75 4.39 4.55 3hidA1 THR 51 HB 0.01 -0.09 0.08 -0.04 4.32 4.28 3hidA1 THR 51 HG23 0.01 -0.00 -0.19 -0.04 1.22 0.99 3hidA1 VAL 52 H -0.00 0.20 0.06 -0.55 8.24 7.95 3hidA1 VAL 52 HA -0.04 0.28 1.07 -0.75 4.13 4.68 3hidA1 VAL 52 HB -0.03 -0.01 0.03 -0.04 2.12 2.07 3hidA1 VAL 52 HG13 -0.26 -0.02 -0.30 -0.04 0.97 0.35 3hidA1 VAL 52 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.73 3hidA1 LEU 53 H -0.10 0.72 0.20 -0.55 8.37 8.64 3hidA1 LEU 53 HA -0.05 0.15 1.01 -0.75 4.35 4.71 3hidA1 LEU 53 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.57 3hidA1 LEU 53 HB3 0.00 0.10 -0.08 -0.04 1.64 1.62 3hidA1 LEU 53 HG 0.00 -0.04 -0.44 -0.04 1.64 1.12 3hidA1 LEU 53 HD13 0.03 0.04 -0.31 -0.04 0.93 0.65 3hidA1 LEU 53 HD23 0.01 0.04 -0.12 -0.04 0.89 0.77 3hidA1 HIS 54 H 0.06 0.10 0.16 -0.55 8.41 8.18 3hidA1 HIS 54 HA -0.06 -0.07 1.03 -0.75 4.63 4.78 3hidA1 HIS 54 HB2 0.03 0.04 0.06 -0.04 3.26 3.36 3hidA1 HIS 54 HB3 0.02 0.04 -0.25 -0.04 3.20 2.97 3hidA1 HIS 54 HD2 0.02 0.05 -0.12 -0.04 6.97 6.88 3hidA1 HIS 54 HE1 -0.01 0.08 -0.09 -0.04 7.75 7.68 3hidA1 LEU 55 H 0.08 -0.10 0.15 -0.55 8.37 7.95 3hidA1 LEU 55 HA 0.05 0.31 0.85 -0.75 4.35 4.81 3hidA1 LEU 55 HB2 0.11 -0.07 -0.14 -0.04 1.64 1.50 3hidA1 LEU 55 HB3 0.05 -0.03 0.05 -0.04 1.64 1.67 3hidA1 LEU 55 HG 0.02 0.07 -0.25 -0.04 1.64 1.44 3hidA1 LEU 55 HD13 0.04 0.01 -0.13 -0.04 0.93 0.80 3hidA1 LEU 55 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.71 3hidA1 ILE 56 H 0.04 -0.08 0.12 -0.55 8.25 7.77 3hidA1 ILE 56 HA 0.03 0.17 0.40 -0.75 4.18 4.03 3hidA1 ILE 56 HB 0.03 -0.08 0.06 -0.04 1.89 1.86 3hidA1 ILE 56 HG12 0.02 0.08 -0.02 -0.04 1.49 1.53 3hidA1 ILE 56 HG13 0.03 -0.17 0.05 -0.04 1.21 1.07 3hidA1 ILE 56 HG23 0.03 0.07 -0.07 -0.04 0.93 0.92 3hidA1 ILE 56 HD13 0.02 0.03 -0.09 -0.04 0.88 0.79 3hidA1 PRO 57 HA 0.07 0.08 0.34 -0.51 4.44 4.42 3hidA1 PRO 57 HB2 0.05 -0.02 -0.08 -0.04 2.28 2.20 3hidA1 PRO 57 HB3 0.07 -0.01 -0.07 -0.04 2.02 1.98 3hidA1 PRO 57 HG2 0.06 0.11 -0.04 -0.04 2.03 2.13 3hidA1 PRO 57 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 3hidA1 PRO 57 HD2 0.04 0.12 0.08 -0.04 3.68 3.88 3hidA1 PRO 57 HD3 0.04 0.16 0.15 -0.04 3.65 3.96 3hidA1 SER 58 H 0.10 0.15 0.02 -0.55 8.46 8.18 3hidA1 SER 58 HA 0.05 0.12 0.21 -0.75 4.49 4.12 3hidA1 SER 58 HB2 0.08 -0.01 -0.01 -0.04 3.95 3.98 3hidA1 SER 58 HB3 0.05 0.09 0.08 -0.04 3.93 4.11 3hidA1 GLY 59 H 0.04 0.06 -0.63 -0.55 8.43 7.36 3hidA1 GLY 59 HA2 0.02 0.19 0.62 -0.51 4.01 4.33 3hidA1 GLY 59 HA3 0.02 0.08 0.11 -0.51 4.01 3.70 3hidA1 ILE 60 H 0.02 0.26 -0.27 -0.55 8.25 7.71 3hidA1 ILE 60 HA 0.01 0.16 0.05 -0.75 4.18 3.65 3hidA1 ILE 60 HB 0.02 0.12 0.00 -0.04 1.89 2.00 3hidA1 ILE 60 HG12 0.01 -0.08 -0.09 -0.04 1.49 1.30 3hidA1 ILE 60 HG13 0.01 0.04 -0.06 -0.04 1.21 1.16 3hidA1 ILE 60 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.66 3hidA1 ILE 60 HD13 0.02 0.02 -0.08 -0.04 0.88 0.79 3hidA1 LEU 61 H 0.01 0.04 -0.54 -0.55 8.37 7.33 3hidA1 LEU 61 HA 0.00 0.14 0.39 -0.75 4.35 4.12 3hidA1 LEU 61 HB2 0.00 0.01 -0.09 -0.04 1.64 1.53 3hidA1 LEU 61 HB3 0.00 -0.00 0.02 -0.04 1.64 1.62 3hidA1 LEU 61 HG 0.01 -0.07 -0.15 -0.04 1.64 1.39 3hidA1 LEU 61 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 3hidA1 LEU 61 HD23 0.01 0.02 -0.18 -0.04 0.89 0.69 3hidA1 ARG 62 H -0.01 0.48 -0.47 -0.55 8.46 7.91 3hidA1 ARG 62 HA -0.02 0.02 0.62 -0.75 4.34 4.21 3hidA1 ARG 62 HB2 -0.03 0.12 -0.01 -0.04 1.90 1.94 3hidA1 ARG 62 HB3 -0.04 0.15 -0.13 -0.04 1.80 1.74 3hidA1 ARG 62 HG2 -0.01 -0.19 -0.21 -0.04 1.67 1.23 3hidA1 ARG 62 HG3 -0.02 -0.04 -0.13 -0.04 1.67 1.45 3hidA1 ARG 62 HD2 -0.03 0.07 -0.05 -0.04 3.22 3.17 3hidA1 ARG 62 HD3 -0.01 -0.04 -0.18 -0.04 3.22 2.94 3hidA1 GLU 63 H -0.02 0.06 0.12 -0.55 8.60 8.21 3hidA1 GLU 63 HA -0.03 0.09 0.46 -0.75 4.29 4.06 3hidA1 GLU 63 HB2 -0.03 0.00 0.06 -0.04 2.09 2.08 3hidA1 GLU 63 HB3 -0.03 -0.02 0.07 -0.04 1.99 1.96 3hidA1 GLU 63 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 3hidA1 GLU 63 HG3 -0.02 0.00 0.07 -0.04 2.34 2.35 3hidA1 ASN 64 H -0.04 0.08 0.13 -0.55 8.53 8.15 3hidA1 ASN 64 HA -0.06 -0.03 0.30 -0.75 4.76 4.22 3hidA1 ASN 64 HB2 -0.07 0.23 -0.03 -0.04 2.88 2.97 3hidA1 ASN 64 HB3 -0.07 -0.03 0.15 -0.04 2.79 2.80 3hidA1 ASN 64 HD21 -0.04 -0.07 -0.10 -0.04 7.03 6.79 3hidA1 ASN 64 HD22 -0.05 0.15 -0.21 -0.04 7.74 7.60 3hidA1 VAL 65 H -0.06 0.17 -0.66 -0.55 8.24 7.13 3hidA1 VAL 65 HA -0.16 0.27 0.85 -0.75 4.13 4.34 3hidA1 VAL 65 HB -0.05 0.14 -0.10 -0.04 2.12 2.07 3hidA1 VAL 65 HG13 -0.05 -0.09 -0.45 -0.04 0.97 0.34 3hidA1 VAL 65 HG23 -0.08 0.13 -0.25 -0.04 0.95 0.70 3hidA1 ILE 66 H -0.20 0.73 0.29 -0.55 8.25 8.51 3hidA1 ILE 66 HA 0.00 0.25 0.94 -0.75 4.18 4.62 3hidA1 ILE 66 HB 0.01 -0.03 0.17 -0.04 1.89 2.00 3hidA1 ILE 66 HG12 -0.15 0.06 -0.11 -0.04 1.49 1.24 3hidA1 ILE 66 HG13 0.06 -0.08 -0.06 -0.04 1.21 1.09 3hidA1 ILE 66 HG23 0.17 -0.02 -0.20 -0.04 0.93 0.84 3hidA1 ILE 66 HD13 -0.01 0.03 -0.12 -0.04 0.88 0.75 3hidA1 SER 67 H 0.04 0.79 0.34 -0.55 8.46 9.08 3hidA1 SER 67 HA 0.06 0.16 0.97 -0.75 4.49 4.92 3hidA1 SER 67 HB2 0.03 0.07 0.07 -0.04 3.95 4.08 3hidA1 SER 67 HB3 0.04 -0.10 -0.00 -0.04 3.93 3.83 3hidA1 ILE 68 H 0.07 0.67 0.47 -0.55 8.25 8.91 3hidA1 ILE 68 HA 0.06 0.31 1.03 -0.75 4.18 4.82 3hidA1 ILE 68 HB 0.06 -0.07 0.03 -0.04 1.89 1.87 3hidA1 ILE 68 HG12 0.07 0.06 -0.26 -0.04 1.49 1.32 3hidA1 ILE 68 HG13 0.12 0.05 -0.50 -0.04 1.21 0.84 3hidA1 ILE 68 HG23 0.05 -0.03 -0.33 -0.04 0.93 0.58 3hidA1 ILE 68 HD13 -0.06 -0.02 -0.16 -0.04 0.88 0.60 3hidA1 ILE 69 H 0.05 0.67 0.34 -0.55 8.25 8.77 3hidA1 ILE 69 HA 0.07 0.07 0.97 -0.75 4.18 4.53 3hidA1 ILE 69 HB 0.04 -0.02 0.25 -0.04 1.89 2.11 3hidA1 ILE 69 HG12 0.04 0.09 0.02 -0.04 1.49 1.60 3hidA1 ILE 69 HG13 0.04 -0.02 -0.08 -0.04 1.21 1.11 3hidA1 ILE 69 HG23 0.04 0.01 -0.07 -0.04 0.93 0.87 3hidA1 ILE 69 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.72 3hidA1 GLY 70 H 0.12 0.64 0.25 -0.55 8.43 8.88 3hidA1 GLY 70 HA2 0.09 -0.04 0.60 -0.51 4.01 4.15 3hidA1 GLY 70 HA3 0.14 0.18 0.49 -0.51 4.01 4.31 3hidA1 ASN 71 H 0.09 0.12 0.16 -0.55 8.53 8.35 3hidA1 ASN 71 HA 0.07 -0.02 0.12 -0.75 4.76 4.17 3hidA1 ASN 71 HB2 0.06 0.07 -0.09 -0.04 2.88 2.89 3hidA1 ASN 71 HB3 0.06 -0.18 0.05 -0.04 2.79 2.67 3hidA1 ASN 71 HD21 0.07 0.54 0.10 -0.04 7.03 7.70 3hidA1 ASN 71 HD22 0.08 -0.03 -0.31 -0.04 7.74 7.44 3hidA1 GLY 72 H 0.13 0.49 -0.27 -0.55 8.43 8.23 3hidA1 GLY 72 HA2 0.16 0.02 0.41 -0.51 4.01 4.09 3hidA1 GLY 72 HA3 0.16 0.21 0.34 -0.51 4.01 4.22 3hidA1 VAL 73 H 0.10 0.47 -0.42 -0.55 8.24 7.84 3hidA1 VAL 73 HA 0.09 0.16 0.50 -0.75 4.13 4.12 3hidA1 VAL 73 HB 0.05 0.07 -0.05 -0.04 2.12 2.15 3hidA1 VAL 73 HG13 0.03 -0.00 -0.28 -0.04 0.97 0.67 3hidA1 VAL 73 HG23 0.06 -0.01 -0.27 -0.04 0.95 0.70 3hidA1 VAL 74 H -0.07 0.41 0.20 -0.55 8.24 8.24 3hidA1 VAL 74 HA -0.13 0.26 0.76 -0.75 4.13 4.26 3hidA1 VAL 74 HB -0.28 -0.09 -0.13 -0.04 2.12 1.57 3hidA1 VAL 74 HG13 -0.86 0.03 -0.11 -0.04 0.97 -0.01 3hidA1 VAL 74 HG23 -0.30 -0.01 -0.06 -0.04 0.95 0.54 3hidA1 LEU 75 H -0.07 0.76 0.15 -0.55 8.37 8.66 3hidA1 LEU 75 HA -0.06 0.08 0.63 -0.75 4.35 4.26 3hidA1 LEU 75 HB2 -0.02 0.15 -0.16 -0.04 1.64 1.57 3hidA1 LEU 75 HB3 -0.03 -0.01 0.04 -0.04 1.64 1.61 3hidA1 LEU 75 HG -0.02 -0.01 -0.15 -0.04 1.64 1.42 3hidA1 LEU 75 HD13 0.00 0.02 -0.11 -0.04 0.93 0.80 3hidA1 LEU 75 HD23 -0.05 -0.02 -0.45 -0.04 0.89 0.33 3hidA1 ALA 76 H -0.23 0.17 0.11 -0.55 8.40 7.91 3hidA1 ALA 76 HA -0.13 0.40 0.92 -0.75 4.34 4.77 3hidA1 ALA 76 HB3 -0.47 -0.01 0.12 -0.04 1.41 1.00 3hidA1 PRO 77 HA -0.06 0.10 0.27 -0.51 4.44 4.24 3hidA1 PRO 77 HB2 -0.05 0.03 0.02 -0.04 2.28 2.24 3hidA1 PRO 77 HB3 -0.05 0.08 0.03 -0.04 2.02 2.04 3hidA1 PRO 77 HG2 -0.02 0.03 0.05 -0.04 2.03 2.04 3hidA1 PRO 77 HG3 -0.03 0.09 0.01 -0.04 2.03 2.06 3hidA1 PRO 77 HD2 -0.06 0.17 0.30 -0.04 3.68 4.05 3hidA1 PRO 77 HD3 -0.05 0.37 0.34 -0.04 3.65 4.26 3hidA1 ASP 78 H -0.07 0.16 -0.13 -0.55 8.40 7.82 3hidA1 ASP 78 HA -0.04 0.12 0.36 -0.75 4.63 4.31 3hidA1 ASP 78 HB2 -0.03 0.06 0.01 -0.04 2.71 2.71 3hidA1 ASP 78 HB3 -0.04 0.04 0.07 -0.04 2.70 2.73 3hidA1 ALA 79 H -0.14 0.10 -0.30 -0.55 8.40 7.52 3hidA1 ALA 79 HA -0.03 0.07 0.38 -0.75 4.34 4.00 3hidA1 ALA 79 HB3 -0.20 0.04 0.10 -0.04 1.41 1.30 3hidA1 LEU 80 H -0.08 0.47 -0.12 -0.55 8.37 8.09 3hidA1 LEU 80 HA -0.01 -0.03 0.48 -0.75 4.35 4.04 3hidA1 LEU 80 HB2 -0.04 -0.02 0.02 -0.04 1.64 1.56 3hidA1 LEU 80 HB3 -0.04 0.12 0.07 -0.04 1.64 1.75 3hidA1 LEU 80 HG -0.01 0.00 -0.23 -0.04 1.64 1.35 3hidA1 LEU 80 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 3hidA1 LEU 80 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.74 3hidA1 MET 81 H -0.04 0.60 -0.12 -0.55 8.47 8.37 3hidA1 MET 81 HA -0.02 0.03 0.46 -0.75 4.52 4.24 3hidA1 MET 81 HB2 -0.03 0.08 0.17 -0.04 2.15 2.33 3hidA1 MET 81 HB3 -0.02 -0.02 0.03 -0.04 2.03 1.98 3hidA1 MET 81 HG2 -0.04 0.20 0.06 -0.04 2.63 2.81 3hidA1 MET 81 HG3 -0.03 -0.03 -0.01 -0.04 2.56 2.44 3hidA1 MET 81 HE3 -0.03 0.01 -0.17 -0.04 2.10 1.87 3hidA1 LYS 82 H -0.01 0.50 -0.13 -0.55 8.42 8.23 3hidA1 LYS 82 HA -0.00 0.04 0.43 -0.75 4.32 4.04 3hidA1 LYS 82 HB2 -0.00 0.04 0.12 -0.04 1.87 1.98 3hidA1 LYS 82 HB3 0.01 0.04 0.17 -0.04 1.79 1.97 3hidA1 LYS 82 HG2 0.02 -0.00 -0.19 -0.04 1.46 1.24 3hidA1 LYS 82 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 3hidA1 LYS 82 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 3hidA1 LYS 82 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3hidA1 LYS 82 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 3hidA1 LYS 82 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 3hidA1 GLU 83 H 0.01 0.52 -0.04 -0.55 8.60 8.55 3hidA1 GLU 83 HA 0.03 0.05 0.51 -0.75 4.29 4.12 3hidA1 GLU 83 HB2 0.02 0.09 0.20 -0.04 2.09 2.37 3hidA1 GLU 83 HB3 0.03 -0.03 0.06 -0.04 1.99 2.01 3hidA1 GLU 83 HG2 0.07 0.05 0.10 -0.04 2.34 2.52 3hidA1 GLU 83 HG3 0.06 0.19 0.14 -0.04 2.34 2.69 3hidA1 MET 84 H 0.00 0.62 -0.15 -0.55 8.47 8.40 3hidA1 MET 84 HA 0.01 -0.01 0.45 -0.75 4.52 4.22 3hidA1 MET 84 HB2 -0.00 0.03 0.10 -0.04 2.15 2.24 3hidA1 MET 84 HB3 -0.00 0.10 0.22 -0.04 2.03 2.31 3hidA1 MET 84 HG2 -0.00 0.01 -0.20 -0.04 2.63 2.39 3hidA1 MET 84 HG3 0.00 -0.08 -0.00 -0.04 2.56 2.44 3hidA1 MET 84 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.05 3hidA1 THR 85 H -0.00 0.69 -0.00 -0.55 8.28 8.42 3hidA1 THR 85 HA -0.00 0.01 0.35 -0.75 4.39 4.00 3hidA1 THR 85 HB -0.00 0.07 0.18 -0.04 4.32 4.53 3hidA1 THR 85 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 3hidA1 GLU 86 H 0.01 0.48 -0.20 -0.55 8.60 8.34 3hidA1 GLU 86 HA 0.01 0.05 0.51 -0.75 4.29 4.10 3hidA1 GLU 86 HB2 0.02 0.07 0.16 -0.04 2.09 2.30 3hidA1 GLU 86 HB3 0.01 -0.04 0.01 -0.04 1.99 1.94 3hidA1 GLU 86 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 3hidA1 GLU 86 HG3 0.01 0.08 0.08 -0.04 2.34 2.47 3hidA1 LEU 87 H 0.01 0.60 0.01 -0.55 8.37 8.45 3hidA1 LEU 87 HA 0.01 -0.01 0.63 -0.75 4.35 4.22 3hidA1 LEU 87 HB2 0.01 0.11 0.21 -0.04 1.64 1.93 3hidA1 LEU 87 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 3hidA1 LEU 87 HG 0.01 0.04 0.10 -0.04 1.64 1.75 3hidA1 LEU 87 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.80 3hidA1 LEU 87 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3hidA1 GLU 88 H 0.00 0.56 -0.10 -0.55 8.60 8.52 3hidA1 GLU 88 HA 0.00 0.24 0.39 -0.75 4.29 4.18 3hidA1 GLU 88 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 3hidA1 GLU 88 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.90 3hidA1 GLU 88 HG2 0.00 -0.03 0.15 -0.04 2.34 2.42 3hidA1 GLU 88 HG3 0.00 -0.00 0.16 -0.04 2.34 2.46 3hidA1 ALA 89 H 0.00 0.36 -0.14 -0.55 8.40 8.08 3hidA1 ALA 89 HA 0.00 -0.01 0.47 -0.75 4.34 4.05 3hidA1 ALA 89 HB3 0.00 -0.02 0.12 -0.04 1.41 1.47 3hidA1 ARG 90 H 0.00 0.20 -0.48 -0.55 8.46 7.63 3hidA1 ARG 90 HA 0.00 0.05 0.66 -0.75 4.34 4.29 3hidA1 ARG 90 HB2 0.01 0.12 0.21 -0.04 1.90 2.20 3hidA1 ARG 90 HB3 0.00 -0.16 0.22 -0.04 1.80 1.82 3hidA1 ARG 90 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 3hidA1 ARG 90 HG3 0.01 0.02 -0.02 -0.04 1.67 1.64 3hidA1 ARG 90 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 3hidA1 ARG 90 HD3 0.01 0.02 0.08 -0.04 3.22 3.28 3hidA1 GLY 91 H 0.00 0.03 0.11 -0.55 8.43 8.02 3hidA1 GLY 91 HA2 0.00 0.12 0.41 -0.51 4.01 4.03 3hidA1 GLY 91 HA3 0.00 -0.07 0.33 -0.51 4.01 3.76 3hidA1 VAL 92 H 0.00 0.44 -0.43 -0.55 8.24 7.71 3hidA1 VAL 92 HA -0.00 0.13 -0.10 -0.75 4.13 3.40 3hidA1 VAL 92 HB 0.00 -0.07 -0.08 -0.04 2.12 1.93 3hidA1 VAL 92 HG13 0.00 -0.02 -0.27 -0.04 0.97 0.64 3hidA1 VAL 92 HG23 0.00 -0.02 -0.04 -0.04 0.95 0.85 3hidA1 PRO 93 HA -0.00 0.08 0.50 -0.51 4.44 4.51 3hidA1 PRO 93 HB2 -0.00 -0.09 0.18 -0.04 2.28 2.33 3hidA1 PRO 93 HB3 -0.00 0.08 0.11 -0.04 2.02 2.17 3hidA1 PRO 93 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 3hidA1 PRO 93 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 3hidA1 PRO 93 HD2 -0.00 0.10 0.03 -0.04 3.68 3.76 3hidA1 PRO 93 HD3 -0.00 0.34 0.25 -0.04 3.65 4.20 3hidA1 VAL 94 H 0.00 0.46 0.17 -0.55 8.24 8.33 3hidA1 VAL 94 HA 0.01 0.10 0.13 -0.75 4.13 3.61 3hidA1 VAL 94 HB 0.00 -0.02 0.15 -0.04 2.12 2.20 3hidA1 VAL 94 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 3hidA1 VAL 94 HG23 0.01 0.07 0.01 -0.04 0.95 1.00 3hidA1 ARG 95 H 0.00 0.11 -0.12 -0.55 8.46 7.89 3hidA1 ARG 95 HA 0.01 0.10 0.31 -0.75 4.34 4.00 3hidA1 ARG 95 HB2 0.00 -0.01 -0.02 -0.04 1.90 1.82 3hidA1 ARG 95 HB3 0.00 0.07 0.02 -0.04 1.80 1.85 3hidA1 ARG 95 HG2 -0.00 0.05 0.02 -0.04 1.67 1.69 3hidA1 ARG 95 HG3 -0.00 -0.08 0.02 -0.04 1.67 1.57 3hidA1 ARG 95 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 3hidA1 ARG 95 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 3hidA1 GLU 96 H 0.00 0.31 -0.42 -0.55 8.60 7.95 3hidA1 GLU 96 HA 0.01 0.09 0.68 -0.75 4.29 4.32 3hidA1 GLU 96 HB2 -0.00 0.22 0.10 -0.04 2.09 2.37 3hidA1 GLU 96 HB3 -0.00 -0.01 0.00 -0.04 1.99 1.94 3hidA1 GLU 96 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 3hidA1 GLU 96 HG3 -0.00 -0.07 -0.00 -0.04 2.34 2.22 3hidA1 ARG 97 H 0.01 0.38 -0.11 -0.55 8.46 8.19 3hidA1 ARG 97 HA 0.01 0.16 0.61 -0.75 4.34 4.37 3hidA1 ARG 97 HB2 0.01 0.00 0.05 -0.04 1.90 1.92 3hidA1 ARG 97 HB3 0.00 -0.02 0.14 -0.04 1.80 1.89 3hidA1 ARG 97 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.60 3hidA1 ARG 97 HG3 -0.00 -0.04 -0.09 -0.04 1.67 1.49 3hidA1 ARG 97 HD2 -0.00 -0.04 -0.11 -0.04 3.22 3.03 3hidA1 ARG 97 HD3 -0.01 0.17 -0.05 -0.04 3.22 3.29 3hidA1 LEU 98 H 0.02 0.19 -0.06 -0.55 8.37 7.97 3hidA1 LEU 98 HA 0.04 0.29 0.98 -0.75 4.35 4.90 3hidA1 LEU 98 HB2 0.02 -0.04 -0.03 -0.04 1.64 1.54 3hidA1 LEU 98 HB3 0.02 -0.02 0.05 -0.04 1.64 1.64 3hidA1 LEU 98 HG 0.03 0.05 -0.28 -0.04 1.64 1.39 3hidA1 LEU 98 HD13 0.03 0.01 -0.09 -0.04 0.93 0.85 3hidA1 LEU 98 HD23 0.02 -0.05 -0.10 -0.04 0.89 0.72 3hidA1 LEU 99 H 0.05 0.67 0.46 -0.55 8.37 9.00 3hidA1 LEU 99 HA 0.04 0.32 0.93 -0.75 4.35 4.88 3hidA1 LEU 99 HB2 0.06 -0.10 0.01 -0.04 1.64 1.57 3hidA1 LEU 99 HB3 0.04 -0.01 0.08 -0.04 1.64 1.71 3hidA1 LEU 99 HG 0.06 0.02 -0.34 -0.04 1.64 1.34 3hidA1 LEU 99 HD13 0.08 -0.03 -0.13 -0.04 0.93 0.81 3hidA1 LEU 99 HD23 0.04 0.06 -0.07 -0.04 0.89 0.88 3hidA1 LEU 100 H 0.05 0.72 0.22 -0.55 8.37 8.80 3hidA1 LEU 100 HA 0.05 0.16 1.02 -0.75 4.35 4.82 3hidA1 LEU 100 HB2 0.05 0.00 -0.18 -0.04 1.64 1.47 3hidA1 LEU 100 HB3 0.04 0.05 -0.08 -0.04 1.64 1.61 3hidA1 LEU 100 HG 0.02 0.04 -0.26 -0.04 1.64 1.41 3hidA1 LEU 100 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 3hidA1 LEU 100 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 3hidA1 SER 101 H 0.05 0.63 0.29 -0.55 8.46 8.88 3hidA1 SER 101 HA 0.04 0.13 0.93 -0.75 4.49 4.85 3hidA1 SER 101 HB2 0.06 0.03 0.23 -0.04 3.95 4.23 3hidA1 SER 101 HB3 0.06 0.14 0.06 -0.04 3.93 4.15 3hidA1 GLU 102 H 0.04 0.24 0.21 -0.55 8.60 8.54 3hidA1 GLU 102 HA 0.11 0.11 0.46 -0.75 4.29 4.22 3hidA1 GLU 102 HB2 0.05 -0.04 0.06 -0.04 2.09 2.11 3hidA1 GLU 102 HB3 0.02 0.09 0.09 -0.04 1.99 2.15 3hidA1 GLU 102 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 3hidA1 GLU 102 HG3 0.02 0.04 -0.43 -0.04 2.34 1.92 3hidA1 ALA 103 H 0.05 0.00 -0.37 -0.55 8.40 7.54 3hidA1 ALA 103 HA 0.05 0.11 0.65 -0.75 4.34 4.40 3hidA1 ALA 103 HB3 0.04 0.01 0.06 -0.04 1.41 1.47 3hidA1 CYS 104 H 0.05 0.20 -0.31 -0.55 8.50 7.90 3hidA1 CYS 104 HA 0.04 0.37 0.59 -0.75 4.58 4.82 3hidA1 CYS 104 HB2 0.03 -0.15 0.07 -0.04 2.97 2.89 3hidA1 CYS 104 HB3 0.01 0.10 -0.02 -0.04 2.97 3.03 3hidA1 PRO 105 HA 0.04 0.17 0.79 -0.51 4.44 4.94 3hidA1 PRO 105 HB2 -0.12 -0.15 -0.07 -0.04 2.28 1.90 3hidA1 PRO 105 HB3 -0.02 0.03 0.10 -0.04 2.02 2.10 3hidA1 PRO 105 HG2 -0.05 -0.01 0.02 -0.04 2.03 1.95 3hidA1 PRO 105 HG3 0.02 0.05 0.09 -0.04 2.03 2.16 3hidA1 PRO 105 HD2 -0.03 0.16 0.13 -0.04 3.68 3.90 3hidA1 PRO 105 HD3 0.03 0.40 0.35 -0.04 3.65 4.39 3hidA1 LEU 106 H 0.07 0.52 0.21 -0.55 8.37 8.63 3hidA1 LEU 106 HA 0.00 0.34 0.89 -0.75 4.35 4.83 3hidA1 LEU 106 HB2 0.14 -0.09 -0.01 -0.04 1.64 1.65 3hidA1 LEU 106 HB3 0.07 -0.00 -0.10 -0.04 1.64 1.57 3hidA1 LEU 106 HG 0.10 -0.06 -0.41 -0.04 1.64 1.23 3hidA1 LEU 106 HD13 0.17 -0.01 -0.19 -0.04 0.93 0.86 3hidA1 LEU 106 HD23 0.02 0.03 -0.20 -0.04 0.89 0.70 3hidA1 ILE 107 H -0.05 0.66 0.01 -0.55 8.25 8.32 3hidA1 ILE 107 HA 0.02 0.11 0.77 -0.75 4.18 4.33 3hidA1 ILE 107 HB -0.09 -0.11 -0.05 -0.04 1.89 1.60 3hidA1 ILE 107 HG12 -0.18 0.08 -0.25 -0.04 1.49 1.10 3hidA1 ILE 107 HG13 -0.11 -0.01 -0.48 -0.04 1.21 0.56 3hidA1 ILE 107 HG23 0.00 0.05 -0.18 -0.04 0.93 0.75 3hidA1 ILE 107 HD13 0.02 -0.01 -0.32 -0.04 0.88 0.54 3hidA1 LEU 108 H 0.27 0.15 0.13 -0.55 8.37 8.38 3hidA1 LEU 108 HA -0.12 0.23 0.82 -0.75 4.35 4.53 3hidA1 LEU 108 HB2 -0.88 -0.03 0.03 -0.04 1.64 0.72 3hidA1 LEU 108 HB3 -0.26 0.00 0.11 -0.04 1.64 1.45 3hidA1 LEU 108 HG 0.02 -0.01 -0.51 -0.04 1.64 1.10 3hidA1 LEU 108 HD13 0.22 0.01 -0.08 -0.04 0.93 1.04 3hidA1 LEU 108 HD23 0.03 0.05 -0.04 -0.04 0.89 0.89 3hidA1 PRO 109 HA -0.08 0.08 0.24 -0.51 4.44 4.16 3hidA1 PRO 109 HB2 0.00 0.01 0.05 -0.04 2.28 2.30 3hidA1 PRO 109 HB3 -0.02 0.09 0.08 -0.04 2.02 2.13 3hidA1 PRO 109 HG2 -0.02 0.08 0.07 -0.04 2.03 2.12 3hidA1 PRO 109 HG3 -0.04 0.08 0.06 -0.04 2.03 2.09 3hidA1 PRO 109 HD2 -0.07 0.12 0.20 -0.04 3.68 3.90 3hidA1 PRO 109 HD3 -0.08 0.18 0.22 -0.04 3.65 3.93 3hidA1 TYR 110 H -0.42 0.14 -0.26 -0.55 8.29 7.19 3hidA1 TYR 110 HA -0.04 0.11 0.51 -0.75 4.56 4.39 3hidA1 TYR 110 HB2 -0.05 0.07 0.02 -0.04 3.06 3.06 3hidA1 TYR 110 HB3 -0.01 0.00 0.05 -0.04 2.98 2.99 3hidA1 TYR 110 HD2 -0.26 0.00 -0.14 -0.04 7.15 6.70 3hidA1 TYR 110 HE2 -0.23 0.05 -0.05 -0.04 6.85 6.58 3hidA1 HIS 111 H -0.62 0.34 -0.17 -0.55 8.41 7.41 3hidA1 HIS 111 HA -0.07 0.09 0.51 -0.75 4.63 4.41 3hidA1 HIS 111 HB2 -0.17 0.11 0.15 -0.04 3.26 3.31 3hidA1 HIS 111 HB3 -0.07 0.07 0.10 -0.04 3.20 3.25 3hidA1 HIS 111 HD2 -0.00 0.00 -0.16 -0.04 6.97 6.76 3hidA1 HIS 111 HE1 0.07 0.17 0.14 -0.04 7.75 8.09 3hidA1 VAL 112 H -0.02 0.27 -0.20 -0.55 8.24 7.73 3hidA1 VAL 112 HA 0.01 -0.06 0.35 -0.75 4.13 3.67 3hidA1 VAL 112 HB -0.02 0.13 0.09 -0.04 2.12 2.29 3hidA1 VAL 112 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 3hidA1 VAL 112 HG23 0.01 0.01 -0.20 -0.04 0.95 0.73 3hidA1 ALA 113 H -0.01 0.50 -0.14 -0.55 8.40 8.21 3hidA1 ALA 113 HA -0.02 0.04 0.36 -0.75 4.34 3.97 3hidA1 ALA 113 HB3 0.03 0.03 0.09 -0.04 1.41 1.51 3hidA1 LEU 114 H 0.00 0.56 -0.13 -0.55 8.37 8.25 3hidA1 LEU 114 HA -0.11 0.06 0.43 -0.75 4.35 3.99 3hidA1 LEU 114 HB2 0.02 0.03 0.20 -0.04 1.64 1.84 3hidA1 LEU 114 HB3 0.02 -0.01 0.01 -0.04 1.64 1.62 3hidA1 LEU 114 HG 0.01 0.09 0.09 -0.04 1.64 1.78 3hidA1 LEU 114 HD13 -0.36 -0.03 -0.03 -0.04 0.93 0.47 3hidA1 LEU 114 HD23 0.17 0.01 0.02 -0.04 0.89 1.04 3hidA1 ASP 115 H -0.01 0.55 -0.14 -0.55 8.40 8.25 3hidA1 ASP 115 HA -0.02 0.03 0.39 -0.75 4.63 4.28 3hidA1 ASP 115 HB2 0.00 0.18 0.27 -0.04 2.71 3.13 3hidA1 ASP 115 HB3 -0.02 0.07 0.13 -0.04 2.70 2.84 3hidA1 ASN 116 H -0.05 0.60 -0.13 -0.55 8.53 8.40 3hidA1 ASN 116 HA -0.05 0.02 0.34 -0.75 4.76 4.32 3hidA1 ASN 116 HB2 -0.05 0.09 0.12 -0.04 2.88 3.00 3hidA1 ASN 116 HB3 -0.04 -0.00 0.00 -0.04 2.79 2.70 3hidA1 ASN 116 HD21 -0.02 -0.08 -0.06 -0.04 7.03 6.83 3hidA1 ASN 116 HD22 -0.02 0.00 -0.07 -0.04 7.74 7.61 3hidA1 ALA 117 H -0.18 0.52 -0.13 -0.55 8.40 8.07 3hidA1 ALA 117 HA -0.17 0.04 0.40 -0.75 4.34 3.86 3hidA1 ALA 117 HB3 -0.61 0.01 0.10 -0.04 1.41 0.87 3hidA1 ARG 118 H -0.24 0.49 -0.22 -0.55 8.46 7.93 3hidA1 ARG 118 HA -0.01 0.05 0.43 -0.75 4.34 4.05 3hidA1 ARG 118 HB2 -0.04 0.08 0.19 -0.04 1.90 2.08 3hidA1 ARG 118 HB3 0.03 -0.03 0.00 -0.04 1.80 1.76 3hidA1 ARG 118 HG2 0.20 -0.02 0.01 -0.04 1.67 1.82 3hidA1 ARG 118 HG3 -0.16 0.13 0.08 -0.04 1.67 1.68 3hidA1 ARG 118 HD2 0.03 -0.06 -0.08 -0.04 3.22 3.07 3hidA1 ARG 118 HD3 0.09 -0.01 -0.03 -0.04 3.22 3.23 3hidA1 GLU 119 H -0.05 0.43 -0.07 -0.55 8.60 8.36 3hidA1 GLU 119 HA -0.00 0.02 0.39 -0.75 4.29 3.94 3hidA1 GLU 119 HB2 -0.03 0.04 0.18 -0.04 2.09 2.24 3hidA1 GLU 119 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.98 3hidA1 GLU 119 HG2 -0.02 0.13 0.14 -0.04 2.34 2.55 3hidA1 GLU 119 HG3 -0.02 -0.09 0.14 -0.04 2.34 2.33 3hidA1 LYS 120 H -0.04 0.61 -0.07 -0.55 8.42 8.37 3hidA1 LYS 120 HA -0.01 -0.01 0.46 -0.75 4.32 4.01 3hidA1 LYS 120 HB2 -0.03 -0.03 0.13 -0.04 1.87 1.89 3hidA1 LYS 120 HB3 -0.04 0.13 0.17 -0.04 1.79 2.01 3hidA1 LYS 120 HG2 -0.00 0.04 -0.16 -0.04 1.46 1.29 3hidA1 LYS 120 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.39 3hidA1 LYS 120 HD2 -0.02 -0.07 -0.01 -0.04 1.69 1.55 3hidA1 LYS 120 HD3 -0.01 0.05 -0.00 -0.04 1.68 1.67 3hidA1 LYS 120 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 3hidA1 LYS 120 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.88 3hidA1 ALA 121 H 0.01 0.46 -0.26 -0.55 8.40 8.06 3hidA1 ALA 121 HA 0.04 -0.04 0.30 -0.75 4.34 3.88 3hidA1 ALA 121 HB3 0.13 0.02 0.14 -0.04 1.41 1.65 3hidA1 ARG 122 H 0.02 0.50 -0.88 -0.55 8.46 7.55 3hidA1 ARG 122 HA 0.02 0.14 0.75 -0.75 4.34 4.51 3hidA1 ARG 122 HB2 0.01 0.09 0.12 -0.04 1.90 2.08 3hidA1 ARG 122 HB3 0.01 -0.10 0.07 -0.04 1.80 1.75 3hidA1 ARG 122 HG2 0.03 -0.03 -0.13 -0.04 1.67 1.50 3hidA1 ARG 122 HG3 0.03 0.20 -0.12 -0.04 1.67 1.73 3hidA1 ARG 122 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 3hidA1 ARG 122 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 3hidA1 GLY 131 HA2 -1.49 -0.12 -0.02 -0.51 4.01 1.86 3hidA1 GLY 131 HA3 -0.41 -0.04 0.03 -0.51 4.01 3.08 3hidA1 ARG 132 H -0.10 0.20 0.08 -0.55 8.46 8.09 3hidA1 ARG 132 HA -0.05 0.08 0.55 -0.75 4.34 4.18 3hidA1 ARG 132 HB2 0.01 -0.04 0.04 -0.04 1.90 1.87 3hidA1 ARG 132 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.81 3hidA1 ARG 132 HG2 -0.04 0.05 0.06 -0.04 1.67 1.70 3hidA1 ARG 132 HG3 -0.02 0.03 0.00 -0.04 1.67 1.64 3hidA1 ARG 132 HD2 -0.06 -0.01 -0.10 -0.04 3.22 3.01 3hidA1 ARG 132 HD3 -0.04 0.06 0.01 -0.04 3.22 3.21 3hidA1 GLY 133 H -0.01 0.19 0.15 -0.55 8.43 8.22 3hidA1 GLY 133 HA2 0.02 0.16 0.08 -0.51 4.01 3.76 3hidA1 GLY 133 HA3 0.03 0.06 0.27 -0.51 4.01 3.87 3hidA1 ILE 134 H -0.01 0.29 -0.30 -0.55 8.25 7.67 3hidA1 ILE 134 HA -0.09 0.06 0.26 -0.75 4.18 3.66 3hidA1 ILE 134 HB 0.01 0.04 0.10 -0.04 1.89 2.00 3hidA1 ILE 134 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.39 3hidA1 ILE 134 HG13 -0.01 0.08 -0.23 -0.04 1.21 1.01 3hidA1 ILE 134 HG23 0.14 0.01 -0.20 -0.04 0.93 0.84 3hidA1 ILE 134 HD13 -0.08 -0.02 -0.02 -0.04 0.88 0.72 3hidA1 GLY 135 H 0.03 0.10 -0.05 -0.55 8.43 7.97 3hidA1 GLY 135 HA2 0.16 0.09 0.44 -0.51 4.01 4.19 3hidA1 GLY 135 HA3 0.06 0.11 0.32 -0.51 4.01 4.00 3hidA1 PRO 136 HA 0.08 0.09 0.36 -0.51 4.44 4.46 3hidA1 PRO 136 HB2 0.09 -0.00 0.08 -0.04 2.28 2.40 3hidA1 PRO 136 HB3 0.13 0.04 0.09 -0.04 2.02 2.24 3hidA1 PRO 136 HG2 0.04 0.12 0.10 -0.04 2.03 2.24 3hidA1 PRO 136 HG3 0.05 0.11 -0.02 -0.04 2.03 2.13 3hidA1 PRO 136 HD2 0.00 -0.10 -0.24 -0.04 3.68 3.30 3hidA1 PRO 136 HD3 0.03 0.12 0.07 -0.04 3.65 3.83 3hidA1 ALA 137 H -0.28 0.46 -0.32 -0.55 8.40 7.71 3hidA1 ALA 137 HA -0.64 -0.00 0.57 -0.75 4.34 3.52 3hidA1 ALA 137 HB3 -0.44 0.02 -0.01 -0.04 1.41 0.93 3hidA1 TYR 138 H -0.05 0.52 -0.00 -0.55 8.29 8.22 3hidA1 TYR 138 HA -0.00 0.05 0.53 -0.75 4.56 4.38 3hidA1 TYR 138 HB2 -0.00 0.06 0.21 -0.04 3.06 3.29 3hidA1 TYR 138 HB3 0.01 0.02 0.07 -0.04 2.98 3.04 3hidA1 TYR 138 HD2 0.00 -0.04 -0.03 -0.04 7.15 7.05 3hidA1 TYR 138 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 3hidA1 GLU 139 H 0.10 0.44 -0.20 -0.55 8.60 8.40 3hidA1 GLU 139 HA 0.10 0.06 0.48 -0.75 4.29 4.18 3hidA1 GLU 139 HB2 0.13 0.07 0.16 -0.04 2.09 2.41 3hidA1 GLU 139 HB3 0.12 -0.02 0.01 -0.04 1.99 2.07 3hidA1 GLU 139 HG2 0.09 0.01 -0.00 -0.04 2.34 2.39 3hidA1 GLU 139 HG3 0.10 0.15 0.01 -0.04 2.34 2.56 3hidA1 ASP 140 H 0.13 0.56 -0.01 -0.55 8.40 8.53 3hidA1 ASP 140 HA 0.14 0.03 0.43 -0.75 4.63 4.48 3hidA1 ASP 140 HB2 0.21 0.12 0.17 -0.04 2.71 3.17 3hidA1 ASP 140 HB3 0.20 -0.11 -0.07 -0.04 2.70 2.68 3hidA1 LYS 141 H 0.08 0.48 -0.32 -0.55 8.42 8.10 3hidA1 LYS 141 HA 0.07 -0.05 0.45 -0.75 4.32 4.03 3hidA1 LYS 141 HB2 0.05 0.01 0.15 -0.04 1.87 2.04 3hidA1 LYS 141 HB3 0.13 0.20 0.23 -0.04 1.79 2.30 3hidA1 LYS 141 HG2 0.08 -0.00 -0.20 -0.04 1.46 1.30 3hidA1 LYS 141 HG3 0.07 -0.03 0.03 -0.04 1.46 1.50 3hidA1 LYS 141 HD2 0.15 0.01 0.03 -0.04 1.69 1.83 3hidA1 LYS 141 HD3 0.20 -0.00 0.02 -0.04 1.68 1.85 3hidA1 LYS 141 HE2 0.09 -0.04 -0.03 -0.04 2.99 2.96 3hidA1 LYS 141 HE3 0.08 0.03 -0.00 -0.04 2.99 3.06 3hidA1 VAL 142 H 0.09 0.49 -0.07 -0.55 8.24 8.20 3hidA1 VAL 142 HA 0.05 0.02 0.34 -0.75 4.13 3.78 3hidA1 VAL 142 HB 0.06 0.10 0.21 -0.04 2.12 2.44 3hidA1 VAL 142 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 3hidA1 VAL 142 HG23 0.06 0.03 0.09 -0.04 0.95 1.09 3hidA1 ALA 143 H 0.05 0.36 -0.26 -0.55 8.40 8.01 3hidA1 ALA 143 HA 0.01 0.06 0.37 -0.75 4.34 4.03 3hidA1 ALA 143 HB3 0.01 -0.02 0.09 -0.04 1.41 1.44 3hidA1 ARG 144 H 0.03 0.46 -0.59 -0.55 8.46 7.81 3hidA1 ARG 144 HA 0.03 0.02 0.33 -0.75 4.34 3.96 3hidA1 ARG 144 HB2 -0.00 0.12 -0.07 -0.04 1.90 1.91 3hidA1 ARG 144 HB3 0.00 -0.09 0.28 -0.04 1.80 1.96 3hidA1 ARG 144 HG2 0.01 -0.09 0.04 -0.04 1.67 1.59 3hidA1 ARG 144 HG3 0.02 0.02 0.08 -0.04 1.67 1.76 3hidA1 ARG 144 HD2 0.02 -0.06 0.01 -0.04 3.22 3.16 3hidA1 ARG 144 HD3 0.02 0.21 -0.16 -0.04 3.22 3.25 3hidA1 ARG 145 H 0.01 0.34 -0.16 -0.55 8.46 8.10 3hidA1 ARG 145 HA -0.05 0.23 0.92 -0.75 4.34 4.69 3hidA1 ARG 145 HB2 -0.20 -0.05 0.13 -0.04 1.90 1.74 3hidA1 ARG 145 HB3 -0.13 0.09 -0.09 -0.04 1.80 1.64 3hidA1 ARG 145 HG2 -0.00 0.03 0.01 -0.04 1.67 1.66 3hidA1 ARG 145 HG3 -0.03 -0.07 -0.23 -0.04 1.67 1.30 3hidA1 ARG 145 HD2 -0.69 -0.05 -0.01 -0.04 3.22 2.43 3hidA1 ARG 145 HD3 -0.40 0.05 -0.02 -0.04 3.22 2.82 3hidA1 GLY 146 H 0.06 0.15 -0.15 -0.55 8.43 7.94 3hidA1 GLY 146 HA2 0.17 0.07 0.47 -0.51 4.01 4.21 3hidA1 GLY 146 HA3 0.14 0.00 0.22 -0.51 4.01 3.87 3hidA1 LEU 147 H 0.17 0.19 0.21 -0.55 8.37 8.40 3hidA1 LEU 147 HA 0.12 0.19 0.82 -0.75 4.35 4.73 3hidA1 LEU 147 HB2 0.22 -0.05 0.05 -0.04 1.64 1.81 3hidA1 LEU 147 HB3 0.28 0.04 0.03 -0.04 1.64 1.95 3hidA1 LEU 147 HG 0.10 -0.01 -0.37 -0.04 1.64 1.32 3hidA1 LEU 147 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.83 3hidA1 LEU 147 HD23 -0.03 0.03 -0.08 -0.04 0.89 0.77 3hidA1 ARG 148 H 0.15 0.15 0.17 -0.55 8.46 8.38 3hidA1 ARG 148 HA 0.09 0.24 0.84 -0.75 4.34 4.75 3hidA1 ARG 148 HB2 0.09 -0.18 -0.02 -0.04 1.90 1.75 3hidA1 ARG 148 HB3 0.07 0.18 -0.11 -0.04 1.80 1.90 3hidA1 ARG 148 HG2 0.07 0.07 -0.44 -0.04 1.67 1.34 3hidA1 ARG 148 HG3 0.08 -0.06 -0.22 -0.04 1.67 1.43 3hidA1 ARG 148 HD2 0.05 0.25 -0.07 -0.04 3.22 3.41 3hidA1 ARG 148 HD3 0.05 0.02 -0.09 -0.04 3.22 3.16 3hidA1 VAL 149 H 0.07 0.67 0.11 -0.55 8.24 8.55 3hidA1 VAL 149 HA 0.04 -0.00 0.44 -0.75 4.13 3.86 3hidA1 VAL 149 HB 0.09 0.04 0.17 -0.04 2.12 2.39 3hidA1 VAL 149 HG13 0.11 -0.01 -0.17 -0.04 0.97 0.86 3hidA1 VAL 149 HG23 0.03 0.05 -0.02 -0.04 0.95 0.97 3hidA1 SER 150 H 0.12 0.54 -0.09 -0.55 8.46 8.49 3hidA1 SER 150 HA 0.29 0.04 0.35 -0.75 4.49 4.42 3hidA1 SER 150 HB2 0.03 -0.01 0.02 -0.04 3.95 3.95 3hidA1 SER 150 HB3 0.05 -0.01 0.03 -0.04 3.93 3.96 3hidA1 ASP 151 H 0.17 0.36 -0.39 -0.55 8.40 8.00 3hidA1 ASP 151 HA 0.19 0.07 0.46 -0.75 4.63 4.60 3hidA1 ASP 151 HB2 0.32 0.16 0.12 -0.04 2.71 3.27 3hidA1 ASP 151 HB3 0.38 -0.04 0.09 -0.04 2.70 3.09 3hidA1 LEU 152 H 0.10 0.61 -0.30 -0.55 8.37 8.23 3hidA1 LEU 152 HA -0.33 0.01 0.31 -0.75 4.35 3.58 3hidA1 LEU 152 HB2 -0.26 0.18 0.07 -0.04 1.64 1.58 3hidA1 LEU 152 HB3 -0.35 -0.08 0.06 -0.04 1.64 1.23 3hidA1 LEU 152 HG -0.14 0.07 0.05 -0.04 1.64 1.58 3hidA1 LEU 152 HD13 -0.15 -0.00 0.02 -0.04 0.93 0.75 3hidA1 LEU 152 HD23 -0.78 -0.03 -0.07 -0.04 0.89 -0.03 3hidA1 PHE 153 H 0.31 0.33 -0.43 -0.55 8.34 7.99 3hidA1 PHE 153 HA -0.01 0.08 0.40 -0.75 4.62 4.32 3hidA1 PHE 153 HB2 0.02 0.14 0.05 -0.04 3.15 3.31 3hidA1 PHE 153 HB3 0.01 -0.03 0.07 -0.04 3.06 3.07 3hidA1 PHE 153 HD2 0.00 0.04 0.05 -0.04 7.28 7.32 3hidA1 PHE 153 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.28 3hidA1 PHE 153 HZ -0.00 0.11 0.05 -0.04 7.32 7.44 3hidA1 ASN 154 H 0.14 0.33 -0.39 -0.55 8.53 8.07 3hidA1 ASN 154 HA 0.08 0.14 0.49 -0.75 4.76 4.71 3hidA1 ASN 154 HB2 0.10 0.14 0.05 -0.04 2.88 3.13 3hidA1 ASN 154 HB3 0.11 0.02 0.17 -0.04 2.79 3.05 3hidA1 ASN 154 HD21 0.05 0.01 0.04 -0.04 7.03 7.09 3hidA1 ASN 154 HD22 0.06 0.10 0.04 -0.04 7.74 7.90 3hidA1 LYS 155 H 0.04 0.24 0.02 -0.55 8.42 8.17 3hidA1 LYS 155 HA 0.11 0.13 0.37 -0.75 4.32 4.18 3hidA1 LYS 155 HB2 0.03 -0.00 0.11 -0.04 1.87 1.96 3hidA1 LYS 155 HB3 0.04 0.01 0.07 -0.04 1.79 1.86 3hidA1 LYS 155 HG2 -0.09 0.02 0.05 -0.04 1.46 1.40 3hidA1 LYS 155 HG3 -0.04 0.07 0.02 -0.04 1.46 1.46 3hidA1 LYS 155 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 3hidA1 LYS 155 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 3hidA1 LYS 155 HE2 -0.12 -0.03 0.03 -0.04 2.99 2.82 3hidA1 LYS 155 HE3 -0.10 0.07 0.01 -0.04 2.99 2.92 3hidA1 GLU 156 H 0.07 0.09 -0.13 -0.55 8.60 8.09 3hidA1 GLU 156 HA 0.08 0.12 0.54 -0.75 4.29 4.27 3hidA1 GLU 156 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 3hidA1 GLU 156 HB3 0.05 0.05 -0.01 -0.04 1.99 2.05 3hidA1 GLU 156 HG2 0.04 0.06 0.02 -0.04 2.34 2.42 3hidA1 GLU 156 HG3 0.05 0.03 0.02 -0.04 2.34 2.40 3hidA1 THR 157 H 0.09 0.12 -0.12 -0.55 8.28 7.82 3hidA1 THR 157 HA 0.05 0.08 0.60 -0.75 4.39 4.36 3hidA1 THR 157 HB 0.05 0.03 0.09 -0.04 4.32 4.45 3hidA1 THR 157 HG23 0.04 0.00 0.02 -0.04 1.22 1.24 3hidA1 PHE 158 H 0.23 0.57 -0.13 -0.55 8.34 8.45 3hidA1 PHE 158 HA 0.06 0.03 0.47 -0.75 4.62 4.42 3hidA1 PHE 158 HB2 0.04 0.35 0.11 -0.04 3.15 3.61 3hidA1 PHE 158 HB3 0.04 0.03 0.14 -0.04 3.06 3.23 3hidA1 PHE 158 HD2 0.04 0.03 -0.16 -0.04 7.28 7.15 3hidA1 PHE 158 HE2 0.03 -0.03 -0.08 -0.04 7.38 7.26 3hidA1 PHE 158 HZ 0.04 -0.04 -0.08 -0.04 7.32 7.20 3hidA1 ALA 159 H 0.18 0.46 -0.25 -0.55 8.40 8.24 3hidA1 ALA 159 HA 0.06 -0.03 0.36 -0.75 4.34 3.98 3hidA1 ALA 159 HB3 0.16 0.05 0.12 -0.04 1.41 1.70 3hidA1 ILE 160 H 0.03 0.33 -0.21 -0.55 8.25 7.85 3hidA1 ILE 160 HA -0.03 0.01 0.45 -0.75 4.18 3.85 3hidA1 ILE 160 HB 0.00 0.07 0.20 -0.04 1.89 2.13 3hidA1 ILE 160 HG12 -0.00 -0.03 0.04 -0.04 1.49 1.46 3hidA1 ILE 160 HG13 0.03 0.08 0.10 -0.04 1.21 1.38 3hidA1 ILE 160 HG23 -0.03 -0.00 -0.05 -0.04 0.93 0.81 3hidA1 ILE 160 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.81 3hidA1 LYS 161 H -0.05 0.68 -0.02 -0.55 8.42 8.47 3hidA1 LYS 161 HA -0.06 0.03 0.42 -0.75 4.32 3.95 3hidA1 LYS 161 HB2 -0.14 0.06 0.16 -0.04 1.87 1.91 3hidA1 LYS 161 HB3 -0.06 0.03 0.02 -0.04 1.79 1.74 3hidA1 LYS 161 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.45 3hidA1 LYS 161 HG3 -0.01 0.06 0.10 -0.04 1.46 1.57 3hidA1 LYS 161 HD2 0.07 -0.01 -0.08 -0.04 1.69 1.62 3hidA1 LYS 161 HD3 0.05 0.01 0.00 -0.04 1.68 1.69 3hidA1 LYS 161 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 3hidA1 LYS 161 HE3 0.05 -0.05 -0.05 -0.04 2.99 2.89 3hidA1 LEU 162 H -0.26 0.69 -0.13 -0.55 8.37 8.12 3hidA1 LEU 162 HA -0.12 -0.00 0.39 -0.75 4.35 3.87 3hidA1 LEU 162 HB2 -0.68 0.05 0.07 -0.04 1.64 1.04 3hidA1 LEU 162 HB3 -0.06 0.10 0.13 -0.04 1.64 1.78 3hidA1 LEU 162 HG 0.22 -0.05 -0.19 -0.04 1.64 1.57 3hidA1 LEU 162 HD13 0.14 -0.02 -0.01 -0.04 0.93 0.99 3hidA1 LEU 162 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 3hidA1 LYS 163 H -0.02 0.60 -0.14 -0.55 8.42 8.31 3hidA1 LYS 163 HA -0.35 -0.10 0.42 -0.75 4.32 3.53 3hidA1 LYS 163 HB2 -0.63 0.03 0.16 -0.04 1.87 1.40 3hidA1 LYS 163 HB3 -0.22 0.17 0.20 -0.04 1.79 1.91 3hidA1 LYS 163 HG2 -0.33 0.01 0.02 -0.04 1.46 1.12 3hidA1 LYS 163 HG3 -0.26 0.01 -0.11 -0.04 1.46 1.05 3hidA1 LYS 163 HD2 -0.57 -0.09 0.13 -0.04 1.69 1.12 3hidA1 LYS 163 HD3 -1.55 -0.03 0.05 -0.04 1.68 0.12 3hidA1 LYS 163 HE2 -0.27 0.04 0.02 -0.04 2.99 2.74 3hidA1 LYS 163 HE3 -0.20 0.02 0.02 -0.04 2.99 2.79 3hidA1 GLU 164 H -0.10 0.48 -0.18 -0.55 8.60 8.25 3hidA1 GLU 164 HA -0.09 -0.01 0.38 -0.75 4.29 3.82 3hidA1 GLU 164 HB2 -0.08 0.03 0.15 -0.04 2.09 2.15 3hidA1 GLU 164 HB3 -0.09 0.17 0.17 -0.04 1.99 2.20 3hidA1 GLU 164 HG2 -0.10 -0.01 -0.10 -0.04 2.34 2.09 3hidA1 GLU 164 HG3 -0.07 -0.06 0.07 -0.04 2.34 2.25 3hidA1 ILE 165 H -0.10 0.49 -0.09 -0.55 8.25 8.00 3hidA1 ILE 165 HA -0.16 0.06 0.54 -0.75 4.18 3.87 3hidA1 ILE 165 HB -0.09 0.22 0.16 -0.04 1.89 2.14 3hidA1 ILE 165 HG12 0.10 -0.02 0.01 -0.04 1.49 1.54 3hidA1 ILE 165 HG13 -0.20 -0.15 -0.07 -0.04 1.21 0.75 3hidA1 ILE 165 HG23 -0.09 -0.01 0.08 -0.04 0.93 0.88 3hidA1 ILE 165 HD13 -0.18 0.03 0.05 -0.04 0.88 0.74 3hidA1 VAL 166 H -0.13 0.69 -0.04 -0.55 8.24 8.22 3hidA1 VAL 166 HA -0.34 -0.06 0.43 -0.75 4.13 3.40 3hidA1 VAL 166 HB 0.03 0.12 0.17 -0.04 2.12 2.41 3hidA1 VAL 166 HG13 0.08 -0.06 -0.10 -0.04 0.97 0.85 3hidA1 VAL 166 HG23 0.04 0.01 0.02 -0.04 0.95 0.98 3hidA1 GLU 167 H -0.07 0.64 -0.07 -0.55 8.60 8.55 3hidA1 GLU 167 HA 0.00 -0.03 0.45 -0.75 4.29 3.95 3hidA1 GLU 167 HB2 -0.04 0.18 0.20 -0.04 2.09 2.39 3hidA1 GLU 167 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 3hidA1 GLU 167 HG2 -0.10 0.03 0.12 -0.04 2.34 2.34 3hidA1 GLU 167 HG3 -0.07 -0.01 0.03 -0.04 2.34 2.24 3hidA1 TYR 168 H 0.03 0.53 -0.15 -0.55 8.29 8.14 3hidA1 TYR 168 HA -0.07 0.02 0.47 -0.75 4.56 4.22 3hidA1 TYR 168 HB2 -0.17 0.07 0.17 -0.04 3.06 3.09 3hidA1 TYR 168 HB3 -0.33 0.11 0.24 -0.04 2.98 2.97 3hidA1 TYR 168 HD2 -0.58 -0.00 -0.02 -0.04 7.15 6.51 3hidA1 TYR 168 HE2 -0.10 -0.01 -0.02 -0.04 6.85 6.67 3hidA1 HIS 169 H -0.05 0.56 -0.03 -0.55 8.41 8.34 3hidA1 HIS 169 HA -0.07 0.06 0.39 -0.75 4.63 4.25 3hidA1 HIS 169 HB2 -0.13 0.05 0.14 -0.04 3.26 3.28 3hidA1 HIS 169 HB3 0.07 -0.07 0.06 -0.04 3.20 3.22 3hidA1 HIS 169 HD2 -0.40 -0.03 -0.05 -0.04 6.97 6.45 3hidA1 HIS 169 HE1 0.32 0.03 -0.03 -0.04 7.75 8.02 3hidA1 ASN 170 H 0.05 0.58 -0.18 -0.55 8.53 8.43 3hidA1 ASN 170 HA 0.06 -0.06 0.46 -0.75 4.76 4.46 3hidA1 ASN 170 HB2 0.03 0.18 0.20 -0.04 2.88 3.26 3hidA1 ASN 170 HB3 0.01 -0.04 0.07 -0.04 2.79 2.79 3hidA1 ASN 170 HD21 0.05 0.39 0.13 -0.04 7.03 7.56 3hidA1 ASN 170 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 3hidA1 PHE 171 H 0.14 0.47 -0.28 -0.55 8.34 8.11 3hidA1 PHE 171 HA 0.08 0.01 0.47 -0.75 4.62 4.43 3hidA1 PHE 171 HB2 -0.03 0.07 0.18 -0.04 3.15 3.33 3hidA1 PHE 171 HB3 -0.13 0.11 0.17 -0.04 3.06 3.17 3hidA1 PHE 171 HD2 0.02 0.00 -0.14 -0.04 7.28 7.13 3hidA1 PHE 171 HE2 -0.05 0.00 -0.02 -0.04 7.38 7.27 3hidA1 PHE 171 HZ -0.14 0.01 -0.00 -0.04 7.32 7.15 3hidA1 GLN 172 H 0.12 0.31 -0.10 -0.55 8.47 8.25 3hidA1 GLN 172 HA 0.15 0.04 0.53 -0.75 4.36 4.32 3hidA1 GLN 172 HB2 0.03 0.03 0.12 -0.04 2.15 2.29 3hidA1 GLN 172 HB3 0.18 0.06 0.12 -0.04 2.02 2.34 3hidA1 GLN 172 HG2 0.04 -0.04 -0.11 -0.04 2.40 2.25 3hidA1 GLN 172 HG3 -0.13 0.00 0.05 -0.04 2.39 2.27 3hidA1 GLN 172 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 3hidA1 GLN 172 HE22 -0.47 0.01 -0.01 -0.04 7.69 7.18 3hidA1 LEU 173 H 0.14 0.59 -0.02 -0.55 8.37 8.54 3hidA1 LEU 173 HA 0.32 -0.00 0.36 -0.75 4.35 4.27 3hidA1 LEU 173 HB2 0.07 -0.01 0.11 -0.04 1.64 1.77 3hidA1 LEU 173 HB3 0.07 0.08 -0.13 -0.04 1.64 1.63 3hidA1 LEU 173 HG 0.17 0.09 0.02 -0.04 1.64 1.87 3hidA1 LEU 173 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 3hidA1 LEU 173 HD23 0.09 -0.02 -0.15 -0.04 0.89 0.77 3hidA1 VAL 174 H -0.09 0.58 -0.20 -0.55 8.24 7.98 3hidA1 VAL 174 HA -0.12 0.32 0.35 -0.75 4.13 3.93 3hidA1 VAL 174 HB -0.58 0.07 0.17 -0.04 2.12 1.74 3hidA1 VAL 174 HG13 -0.44 -0.01 -0.10 -0.04 0.97 0.37 3hidA1 VAL 174 HG23 -0.13 -0.01 0.01 -0.04 0.95 0.78 3hidA1 HIS 175 H -0.27 0.56 0.06 -0.55 8.41 8.21 3hidA1 HIS 175 HA -0.13 0.11 0.34 -0.75 4.63 4.20 3hidA1 HIS 175 HB2 -0.45 0.10 0.14 -0.04 3.26 3.01 3hidA1 HIS 175 HB3 -0.23 -0.03 0.06 -0.04 3.20 2.96 3hidA1 HIS 175 HD2 -1.83 -0.00 0.14 -0.04 6.97 5.23 3hidA1 HIS 175 HE1 -0.14 -0.02 -0.02 -0.04 7.75 7.52 3hidA1 TYR 176 H 0.07 0.34 0.05 -0.55 8.29 8.21 3hidA1 TYR 176 HA -0.10 0.14 0.78 -0.75 4.56 4.63 3hidA1 TYR 176 HB2 -0.11 -0.08 0.09 -0.04 3.06 2.92 3hidA1 TYR 176 HB3 -0.34 0.09 0.21 -0.04 2.98 2.90 3hidA1 TYR 176 HD2 -0.95 -0.01 -0.05 -0.04 7.15 6.11 3hidA1 TYR 176 HE2 -0.20 -0.01 -0.03 -0.04 6.85 6.57 3hidA1 TYR 177 H 0.06 0.45 0.10 -0.55 8.29 8.34 3hidA1 TYR 177 HA -0.14 0.13 0.55 -0.75 4.56 4.36 3hidA1 TYR 177 HB2 0.04 0.05 0.15 -0.04 3.06 3.27 3hidA1 TYR 177 HB3 0.01 -0.04 0.07 -0.04 2.98 2.97 3hidA1 TYR 177 HD2 0.05 0.02 -0.12 -0.04 7.15 7.06 3hidA1 TYR 177 HE2 0.16 -0.01 -0.08 -0.04 6.85 6.88 3hidA1 LYS 178 H 0.00 0.13 -0.44 -0.55 8.42 7.56 3hidA1 LYS 178 HA -0.03 0.22 0.34 -0.75 4.32 4.09 3hidA1 LYS 178 HB2 -0.01 0.10 0.14 -0.04 1.87 2.06 3hidA1 LYS 178 HB3 -0.02 -0.11 0.15 -0.04 1.79 1.77 3hidA1 LYS 178 HG2 -0.07 0.08 -0.60 -0.04 1.46 0.83 3hidA1 LYS 178 HG3 -0.04 -0.08 -0.11 -0.04 1.46 1.19 3hidA1 LYS 178 HD2 -0.03 -0.11 -0.00 -0.04 1.69 1.50 3hidA1 LYS 178 HD3 -0.04 0.15 -0.10 -0.04 1.68 1.65 3hidA1 LYS 178 HE2 -0.09 0.17 -0.04 -0.04 2.99 2.99 3hidA1 LYS 178 HE3 -0.05 -0.12 -0.01 -0.04 2.99 2.77 3hidA1 GLU 179 H 0.05 0.58 -0.10 -0.55 8.60 8.58 3hidA1 GLU 179 HA 0.01 0.13 0.76 -0.75 4.29 4.43 3hidA1 GLU 179 HB2 0.05 -0.02 -0.08 -0.04 2.09 2.00 3hidA1 GLU 179 HB3 0.01 -0.13 0.06 -0.04 1.99 1.89 3hidA1 GLU 179 HG2 0.07 0.20 -0.31 -0.04 2.34 2.26 3hidA1 GLU 179 HG3 0.00 -0.08 -0.04 -0.04 2.34 2.19 3hidA1 ALA 180 H 0.00 0.07 0.07 -0.55 8.40 8.00 3hidA1 ALA 180 HA -0.02 0.06 0.41 -0.75 4.34 4.04 3hidA1 ALA 180 HB3 0.00 0.01 0.05 -0.04 1.41 1.42 3hidA1 ALA 181 H -0.02 0.11 0.13 -0.55 8.40 8.07 3hidA1 ALA 181 HA 0.01 0.06 0.64 -0.75 4.34 4.29 3hidA1 ALA 181 HB3 -0.01 0.02 0.06 -0.04 1.41 1.45 3hidA1 VAL 182 H 0.05 0.13 0.13 -0.55 8.24 8.00 3hidA1 VAL 182 HA 0.05 0.10 0.58 -0.75 4.13 4.11 3hidA1 VAL 182 HB 0.11 0.02 0.07 -0.04 2.12 2.28 3hidA1 VAL 182 HG13 0.15 -0.04 -0.22 -0.04 0.97 0.82 3hidA1 VAL 182 HG23 0.10 0.02 -0.05 -0.04 0.95 0.98 3hidA1 ASP 183 H 0.05 0.17 0.09 -0.55 8.40 8.17 3hidA1 ASP 183 HA 0.07 0.15 0.52 -0.75 4.63 4.62 3hidA1 ASP 183 HB2 0.03 0.17 0.08 -0.04 2.71 2.95 3hidA1 ASP 183 HB3 0.03 -0.02 0.20 -0.04 2.70 2.86 3hidA1 TYR 184 H 0.19 0.33 0.20 -0.55 8.29 8.46 3hidA1 TYR 184 HA 0.04 0.05 0.35 -0.75 4.56 4.25 3hidA1 TYR 184 HB2 -0.00 0.09 0.13 -0.04 3.06 3.23 3hidA1 TYR 184 HB3 0.01 -0.00 0.17 -0.04 2.98 3.12 3hidA1 TYR 184 HD2 -0.00 -0.01 -0.09 -0.04 7.15 7.00 3hidA1 TYR 184 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.77 3hidA1 GLN 185 H 0.09 0.13 -0.15 -0.55 8.47 7.99 3hidA1 GLN 185 HA -0.41 0.10 0.24 -0.75 4.36 3.54 3hidA1 GLN 185 HB2 0.08 0.04 0.08 -0.04 2.15 2.30 3hidA1 GLN 185 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 3hidA1 GLN 185 HG2 0.01 0.06 -0.03 -0.04 2.40 2.40 3hidA1 GLN 185 HG3 -0.04 -0.02 -0.11 -0.04 2.39 2.19 3hidA1 GLN 185 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.96 3hidA1 GLN 185 HE22 -0.04 -0.02 0.02 -0.04 7.69 7.61 3hidA1 LYS 186 H -0.02 0.10 -0.24 -0.55 8.42 7.70 3hidA1 LYS 186 HA -0.03 0.09 0.50 -0.75 4.32 4.12 3hidA1 LYS 186 HB2 -0.00 0.00 0.09 -0.04 1.87 1.92 3hidA1 LYS 186 HB3 0.00 0.05 0.11 -0.04 1.79 1.91 3hidA1 LYS 186 HG2 -0.00 0.03 -0.00 -0.04 1.46 1.45 3hidA1 LYS 186 HG3 -0.01 -0.01 -0.16 -0.04 1.46 1.24 3hidA1 LYS 186 HD2 -0.01 -0.06 0.10 -0.04 1.69 1.68 3hidA1 LYS 186 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 3hidA1 LYS 186 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 3hidA1 LYS 186 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.97 3hidA1 VAL 187 H -0.03 0.48 -0.12 -0.55 8.24 8.02 3hidA1 VAL 187 HA 0.01 0.01 0.45 -0.75 4.13 3.84 3hidA1 VAL 187 HB 0.03 0.13 0.13 -0.04 2.12 2.37 3hidA1 VAL 187 HG13 0.12 -0.01 -0.08 -0.04 0.97 0.96 3hidA1 VAL 187 HG23 0.09 0.03 -0.01 -0.04 0.95 1.02 3hidA1 LEU 188 H -0.22 0.64 -0.06 -0.55 8.37 8.17 3hidA1 LEU 188 HA 0.06 -0.00 0.42 -0.75 4.35 4.07 3hidA1 LEU 188 HB2 -0.52 0.01 0.09 -0.04 1.64 1.18 3hidA1 LEU 188 HB3 -0.34 0.09 0.17 -0.04 1.64 1.52 3hidA1 LEU 188 HG -0.02 -0.00 -0.23 -0.04 1.64 1.35 3hidA1 LEU 188 HD13 0.20 -0.01 0.01 -0.04 0.93 1.10 3hidA1 LEU 188 HD23 -0.07 0.00 -0.00 -0.04 0.89 0.77 3hidA1 ASP 189 H -0.08 0.69 -0.04 -0.55 8.40 8.42 3hidA1 ASP 189 HA -0.03 -0.00 0.33 -0.75 4.63 4.17 3hidA1 ASP 189 HB2 -0.03 0.06 0.18 -0.04 2.71 2.88 3hidA1 ASP 189 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.63 3hidA1 ASP 190 H -0.02 0.54 -0.24 -0.55 8.40 8.14 3hidA1 ASP 190 HA -0.02 0.04 0.40 -0.75 4.63 4.29 3hidA1 ASP 190 HB2 -0.01 0.10 0.18 -0.04 2.71 2.93 3hidA1 ASP 190 HB3 -0.02 -0.08 0.05 -0.04 2.70 2.61 3hidA1 VAL 191 H 0.01 0.50 -0.10 -0.55 8.24 8.09 3hidA1 VAL 191 HA -0.05 0.00 0.52 -0.75 4.13 3.85 3hidA1 VAL 191 HB 0.10 0.10 0.17 -0.04 2.12 2.45 3hidA1 VAL 191 HG13 -0.29 -0.02 -0.11 -0.04 0.97 0.51 3hidA1 VAL 191 HG23 0.11 0.02 0.03 -0.04 0.95 1.07 3hidA1 LEU 192 H -0.02 0.76 0.04 -0.55 8.37 8.60 3hidA1 LEU 192 HA -0.11 -0.03 0.39 -0.75 4.35 3.85 3hidA1 LEU 192 HB2 -0.02 0.10 0.10 -0.04 1.64 1.78 3hidA1 LEU 192 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.58 3hidA1 LEU 192 HG 0.03 0.18 0.05 -0.04 1.64 1.86 3hidA1 LEU 192 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 3hidA1 LEU 192 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 3hidA1 ALA 193 H -0.04 0.44 -0.32 -0.55 8.40 7.94 3hidA1 ALA 193 HA -0.04 0.03 0.46 -0.75 4.34 4.04 3hidA1 ALA 193 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 3hidA1 ILE 194 H -0.07 0.44 -0.31 -0.55 8.25 7.76 3hidA1 ILE 194 HA -0.05 0.19 0.97 -0.75 4.18 4.53 3hidA1 ILE 194 HB -0.05 -0.08 0.11 -0.04 1.89 1.83 3hidA1 ILE 194 HG12 -0.05 -0.09 -0.05 -0.04 1.49 1.26 3hidA1 ILE 194 HG13 -0.06 0.26 0.13 -0.04 1.21 1.51 3hidA1 ILE 194 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.69 3hidA1 ILE 194 HD13 -0.08 -0.01 -0.18 -0.04 0.88 0.57 3hidA1 ALA 195 H -0.11 0.36 0.00 -0.55 8.40 8.11 3hidA1 ALA 195 HA -0.17 -0.00 0.32 -0.75 4.34 3.74 3hidA1 ALA 195 HB3 -0.22 0.03 0.07 -0.04 1.41 1.26 3hidA1 ASP 196 H -0.10 0.20 -0.22 -0.55 8.40 7.73 3hidA1 ASP 196 HA -0.15 0.06 0.30 -0.75 4.63 4.08 3hidA1 ASP 196 HB2 -0.06 0.03 0.02 -0.04 2.71 2.66 3hidA1 ASP 196 HB3 -0.06 0.05 0.00 -0.04 2.70 2.65 3hidA1 ILE 197 H -0.07 0.20 -0.30 -0.55 8.25 7.53 3hidA1 ILE 197 HA -0.04 0.08 0.46 -0.75 4.18 3.93 3hidA1 ILE 197 HB -0.05 0.14 0.14 -0.04 1.89 2.07 3hidA1 ILE 197 HG12 -0.04 -0.02 0.08 -0.04 1.49 1.47 3hidA1 ILE 197 HG13 -0.03 -0.00 0.05 -0.04 1.21 1.19 3hidA1 ILE 197 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.76 3hidA1 ILE 197 HD13 -0.03 -0.00 -0.02 -0.04 0.88 0.79 3hidA1 LEU 198 H -0.09 0.33 -0.12 -0.55 8.37 7.95 3hidA1 LEU 198 HA -0.04 0.06 0.43 -0.75 4.35 4.05 3hidA1 LEU 198 HB2 -0.11 0.11 0.12 -0.04 1.64 1.72 3hidA1 LEU 198 HB3 -0.05 -0.04 -0.05 -0.04 1.64 1.46 3hidA1 LEU 198 HG -0.07 0.08 -0.01 -0.04 1.64 1.61 3hidA1 LEU 198 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.74 3hidA1 LEU 198 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 3hidA1 THR 199 H -0.18 0.61 0.01 -0.55 8.28 8.17 3hidA1 THR 199 HA -0.13 0.01 0.36 -0.75 4.39 3.88 3hidA1 THR 199 HB -0.91 -0.02 0.04 -0.04 4.32 3.38 3hidA1 THR 199 HG23 -0.78 0.03 -0.09 -0.04 1.22 0.33 3hidA1 ALA 200 H -0.06 0.38 -0.41 -0.55 8.40 7.76 3hidA1 ALA 200 HA 0.02 0.01 0.42 -0.75 4.34 4.04 3hidA1 ALA 200 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 3hidA1 MET 201 H 0.01 0.32 -0.48 -0.55 8.47 7.78 3hidA1 MET 201 HA 0.03 0.19 0.65 -0.75 4.52 4.64 3hidA1 MET 201 HB2 0.02 0.10 0.08 -0.04 2.15 2.30 3hidA1 MET 201 HB3 0.03 -0.17 0.07 -0.04 2.03 1.92 3hidA1 MET 201 HG2 0.01 0.14 0.05 -0.04 2.63 2.79 3hidA1 MET 201 HG3 0.00 0.11 0.03 -0.04 2.56 2.65 3hidA1 MET 201 HE3 -0.00 -0.01 -0.09 -0.04 2.10 1.95 3hidA1 VAL 202 H 0.10 0.39 -0.27 -0.55 8.24 7.91 3hidA1 VAL 202 HA 0.08 0.20 0.57 -0.75 4.13 4.23 3hidA1 VAL 202 HB 0.30 0.16 0.15 -0.04 2.12 2.68 3hidA1 VAL 202 HG13 0.06 -0.07 -0.12 -0.04 0.97 0.80 3hidA1 VAL 202 HG23 0.23 0.00 -0.09 -0.04 0.95 1.05 3hidA1 VAL 203 H 0.04 0.41 0.38 -0.55 8.24 8.52 3hidA1 VAL 203 HA 0.02 0.17 0.66 -0.75 4.13 4.24 3hidA1 VAL 203 HB 0.01 -0.05 -0.01 -0.04 2.12 2.03 3hidA1 VAL 203 HG13 0.04 0.06 -0.24 -0.04 0.97 0.78 3hidA1 VAL 203 HG23 0.02 -0.02 -0.25 -0.04 0.95 0.65 3hidA1 ASP 204 H 0.00 0.23 0.09 -0.55 8.40 8.17 3hidA1 ASP 204 HA -0.00 0.04 0.73 -0.75 4.63 4.65 3hidA1 ASP 204 HB2 -0.01 0.09 0.14 -0.04 2.71 2.88 3hidA1 ASP 204 HB3 -0.01 0.04 0.23 -0.04 2.70 2.93 3hidA1 VAL 205 H 0.01 0.24 0.22 -0.55 8.24 8.16 3hidA1 VAL 205 HA -0.02 0.11 0.27 -0.75 4.13 3.73 3hidA1 VAL 205 HB 0.03 -0.04 0.17 -0.04 2.12 2.23 3hidA1 VAL 205 HG13 0.03 0.02 -0.08 -0.04 0.97 0.91 3hidA1 VAL 205 HG23 0.03 0.05 -0.06 -0.04 0.95 0.93 3hidA1 SER 206 H 0.01 0.06 -0.03 -0.55 8.46 7.95 3hidA1 SER 206 HA 0.02 0.15 0.31 -0.75 4.49 4.22 3hidA1 SER 206 HB2 0.01 -0.09 0.08 -0.04 3.95 3.90 3hidA1 SER 206 HB3 0.02 0.09 0.00 -0.04 3.93 4.00 3hidA1 GLU 207 H -0.00 0.04 -0.29 -0.55 8.60 7.80 3hidA1 GLU 207 HA -0.00 0.07 0.49 -0.75 4.29 4.09 3hidA1 GLU 207 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.09 3hidA1 GLU 207 HB3 -0.01 0.10 0.10 -0.04 1.99 2.15 3hidA1 GLU 207 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.29 3hidA1 GLU 207 HG3 -0.01 0.02 -0.16 -0.04 2.34 2.15 3hidA1 LEU 208 H -0.04 0.46 -0.13 -0.55 8.37 8.12 3hidA1 LEU 208 HA -0.07 0.03 0.39 -0.75 4.35 3.95 3hidA1 LEU 208 HB2 -0.07 -0.00 0.05 -0.04 1.64 1.57 3hidA1 LEU 208 HB3 -0.13 0.06 0.10 -0.04 1.64 1.63 3hidA1 LEU 208 HG -0.23 -0.00 -0.05 -0.04 1.64 1.31 3hidA1 LEU 208 HD13 -0.05 -0.00 -0.11 -0.04 0.93 0.72 3hidA1 LEU 208 HD23 -0.99 -0.00 -0.36 -0.04 0.89 -0.51 3hidA1 LEU 209 H -0.07 0.57 -0.21 -0.55 8.37 8.11 3hidA1 LEU 209 HA -0.15 0.06 0.37 -0.75 4.35 3.87 3hidA1 LEU 209 HB2 0.03 0.07 -0.02 -0.04 1.64 1.68 3hidA1 LEU 209 HB3 0.07 -0.05 -0.05 -0.04 1.64 1.57 3hidA1 LEU 209 HG -0.06 0.17 -0.02 -0.04 1.64 1.69 3hidA1 LEU 209 HD13 0.17 -0.01 -0.20 -0.04 0.93 0.85 3hidA1 LEU 209 HD23 -0.19 -0.01 -0.14 -0.04 0.89 0.50 3hidA1 ASP 210 H -0.00 0.49 -0.14 -0.55 8.40 8.20 3hidA1 ASP 210 HA 0.02 0.00 0.50 -0.75 4.63 4.39 3hidA1 ASP 210 HB2 0.03 0.05 0.16 -0.04 2.71 2.91 3hidA1 ASP 210 HB3 0.01 0.07 0.22 -0.04 2.70 2.95 3hidA1 ASN 211 H -0.02 0.64 -0.06 -0.55 8.53 8.54 3hidA1 ASN 211 HA -0.01 -0.01 0.38 -0.75 4.76 4.36 3hidA1 ASN 211 HB2 -0.02 0.13 0.14 -0.04 2.88 3.10 3hidA1 ASN 211 HB3 0.00 -0.02 -0.01 -0.04 2.79 2.72 3hidA1 ASN 211 HD21 0.00 -0.07 -0.03 -0.04 7.03 6.89 3hidA1 ASN 211 HD22 -0.00 -0.00 -0.07 -0.04 7.74 7.63 3hidA1 ALA 212 H -0.04 0.47 -0.34 -0.55 8.40 7.94 3hidA1 ALA 212 HA 0.07 -0.00 0.29 -0.75 4.34 3.95 3hidA1 ALA 212 HB3 0.02 0.02 -0.01 -0.04 1.41 1.41 3hidA1 ARG 213 H -0.03 0.39 -0.19 -0.55 8.46 8.08 3hidA1 ARG 213 HA -0.04 0.19 0.55 -0.75 4.34 4.28 3hidA1 ARG 213 HB2 -0.15 -0.01 0.17 -0.04 1.90 1.88 3hidA1 ARG 213 HB3 -0.18 0.04 0.16 -0.04 1.80 1.78 3hidA1 ARG 213 HG2 -0.20 0.00 -0.10 -0.04 1.67 1.33 3hidA1 ARG 213 HG3 -0.15 0.04 0.08 -0.04 1.67 1.60 3hidA1 ARG 213 HD2 -0.71 -0.04 0.04 -0.04 3.22 2.47 3hidA1 ARG 213 HD3 -0.99 -0.04 -0.00 -0.04 3.22 2.14 3hidA1 LYS 214 H -0.04 0.37 -0.10 -0.55 8.42 8.09 3hidA1 LYS 214 HA -0.04 0.04 0.38 -0.75 4.32 3.95 3hidA1 LYS 214 HB2 -0.01 0.06 0.11 -0.04 1.87 1.99 3hidA1 LYS 214 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 3hidA1 LYS 214 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.38 3hidA1 LYS 214 HG3 -0.04 0.18 0.07 -0.04 1.46 1.63 3hidA1 LYS 214 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.58 3hidA1 LYS 214 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 3hidA1 LYS 214 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3hidA1 LYS 214 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.96 3hidA1 GLN 215 H -0.00 0.45 -0.32 -0.55 8.47 8.06 3hidA1 GLN 215 HA 0.00 0.03 0.61 -0.75 4.36 4.25 3hidA1 GLN 215 HB2 0.04 0.06 0.09 -0.04 2.15 2.29 3hidA1 GLN 215 HB3 0.02 -0.06 0.08 -0.04 2.02 2.01 3hidA1 GLN 215 HG2 0.01 -0.06 0.01 -0.04 2.40 2.32 3hidA1 GLN 215 HG3 0.01 0.05 -0.01 -0.04 2.39 2.40 3hidA1 GLN 215 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.86 3hidA1 GLN 215 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 3hidA1 GLY 216 H -0.01 0.42 -0.37 -0.55 8.43 7.93 3hidA1 GLY 216 HA2 -0.00 0.04 0.29 -0.51 4.01 3.82 3hidA1 GLY 216 HA3 -0.00 0.05 0.60 -0.51 4.01 4.15 3hidA1 GLU 217 H 0.03 0.56 0.07 -0.55 8.60 8.71 3hidA1 GLU 217 HA -0.00 0.14 0.74 -0.75 4.29 4.41 3hidA1 GLU 217 HB2 0.13 -0.04 -0.00 -0.04 2.09 2.13 3hidA1 GLU 217 HB3 0.04 -0.05 0.06 -0.04 1.99 2.00 3hidA1 GLU 217 HG2 0.02 0.04 -0.23 -0.04 2.34 2.14 3hidA1 GLU 217 HG3 0.06 -0.05 -0.04 -0.04 2.34 2.26 3hidA1 LEU 218 H -0.00 0.16 0.19 -0.55 8.37 8.17 3hidA1 LEU 218 HA 0.10 0.23 0.91 -0.75 4.35 4.84 3hidA1 LEU 218 HB2 0.06 -0.03 -0.04 -0.04 1.64 1.59 3hidA1 LEU 218 HB3 0.29 0.04 -0.08 -0.04 1.64 1.85 3hidA1 LEU 218 HG 0.05 0.02 -0.33 -0.04 1.64 1.33 3hidA1 LEU 218 HD13 0.18 0.01 -0.08 -0.04 0.93 1.00 3hidA1 LEU 218 HD23 0.08 0.01 -0.51 -0.04 0.89 0.44 3hidA1 ILE 219 H 0.16 0.21 0.24 -0.55 8.25 8.30 3hidA1 ILE 219 HA 0.05 0.18 0.83 -0.75 4.18 4.49 3hidA1 ILE 219 HB 0.01 -0.04 0.05 -0.04 1.89 1.88 3hidA1 ILE 219 HG12 -0.01 0.01 -0.14 -0.04 1.49 1.31 3hidA1 ILE 219 HG13 0.08 -0.00 -0.32 -0.04 1.21 0.93 3hidA1 ILE 219 HG23 -0.71 -0.01 -0.23 -0.04 0.93 -0.06 3hidA1 ILE 219 HD13 0.10 0.02 -0.03 -0.04 0.88 0.93 3hidA1 MET 220 H -0.02 0.76 0.41 -0.55 8.47 9.07 3hidA1 MET 220 HA 0.10 0.28 1.01 -0.75 4.52 5.16 3hidA1 MET 220 HB2 0.34 0.04 0.07 -0.04 2.15 2.57 3hidA1 MET 220 HB3 0.12 0.09 0.20 -0.04 2.03 2.40 3hidA1 MET 220 HG2 0.10 -0.02 -0.12 -0.04 2.63 2.55 3hidA1 MET 220 HG3 0.08 -0.16 -0.49 -0.04 2.56 1.95 3hidA1 MET 220 HE3 0.18 0.01 -0.12 -0.04 2.10 2.12 3hidA1 PHE 221 H 0.23 0.77 0.39 -0.55 8.34 9.18 3hidA1 PHE 221 HA 0.18 0.19 1.06 -0.75 4.62 5.31 3hidA1 PHE 221 HB2 0.05 -0.05 0.18 -0.04 3.15 3.30 3hidA1 PHE 221 HB3 0.16 -0.01 -0.03 -0.04 3.06 3.13 3hidA1 PHE 221 HD2 0.07 0.07 -0.16 -0.04 7.28 7.22 3hidA1 PHE 221 HE2 0.03 0.01 -0.14 -0.04 7.38 7.25 3hidA1 PHE 221 HZ 0.02 -0.02 -0.14 -0.04 7.32 7.14 3hidA1 GLU 222 H 0.33 0.71 0.25 -0.55 8.60 9.34 3hidA1 GLU 222 HA 0.20 0.21 0.98 -0.75 4.29 4.93 3hidA1 GLU 222 HB2 0.13 -0.02 -0.10 -0.04 2.09 2.06 3hidA1 GLU 222 HB3 0.15 -0.02 0.02 -0.04 1.99 2.10 3hidA1 GLU 222 HG2 0.19 0.04 -0.29 -0.04 2.34 2.23 3hidA1 GLU 222 HG3 0.14 0.04 -0.06 -0.04 2.34 2.42 3hidA1 GLY 223 H 0.18 0.75 0.32 -0.55 8.43 9.14 3hidA1 GLY 223 HA2 -0.42 0.03 0.80 -0.51 4.01 3.91 3hidA1 GLY 223 HA3 -0.01 0.05 0.27 -0.51 4.01 3.81 3hidA1 ALA 224 H -0.10 0.16 0.11 -0.55 8.40 8.03 3hidA1 ALA 224 HA 0.19 0.17 0.90 -0.75 4.34 4.84 3hidA1 ALA 224 HB3 -0.07 0.00 0.03 -0.04 1.41 1.33 3hidA1 GLN 225 H 0.08 0.14 0.20 -0.55 8.47 8.34 3hidA1 GLN 225 HA 0.06 0.03 0.36 -0.75 4.36 4.05 3hidA1 GLN 225 HB2 0.03 0.19 0.08 -0.04 2.15 2.40 3hidA1 GLN 225 HB3 0.04 0.03 0.14 -0.04 2.02 2.20 3hidA1 GLN 225 HG2 0.02 0.09 -0.01 -0.04 2.40 2.46 3hidA1 GLN 225 HG3 0.01 -0.14 -0.29 -0.04 2.39 1.93 3hidA1 GLN 225 HE21 0.03 -0.05 -0.09 -0.04 6.97 6.82 3hidA1 GLN 225 HE22 0.01 0.02 -0.22 -0.04 7.69 7.46 3hidA1 GLY 226 H 0.04 0.28 0.16 -0.55 8.43 8.36 3hidA1 GLY 226 HA2 0.01 0.15 0.67 -0.51 4.01 4.34 3hidA1 GLY 226 HA3 0.01 -0.17 -0.09 -0.51 4.01 3.26 3hidA1 THR 227 H -0.05 0.42 0.04 -0.55 8.28 8.14 3hidA1 THR 227 HA 0.01 -0.06 0.19 -0.75 4.39 3.77 3hidA1 THR 227 HB -0.10 0.12 0.04 -0.04 4.32 4.34 3hidA1 THR 227 HG23 -0.03 -0.02 -0.15 -0.04 1.22 0.99 3hidA1 LEU 228 H -0.24 0.60 -0.10 -0.55 8.37 8.09 3hidA1 LEU 228 HA -0.00 0.14 0.52 -0.75 4.35 4.25 3hidA1 LEU 228 HB2 -1.00 0.04 -0.03 -0.04 1.64 0.60 3hidA1 LEU 228 HB3 -0.10 0.01 0.15 -0.04 1.64 1.66 3hidA1 LEU 228 HG -0.28 0.01 -0.03 -0.04 1.64 1.31 3hidA1 LEU 228 HD13 -0.20 -0.00 0.02 -0.04 0.93 0.71 3hidA1 LEU 228 HD23 0.09 0.01 -0.06 -0.04 0.89 0.88 3hidA1 LEU 229 H 0.03 0.36 -0.44 -0.55 8.37 7.77 3hidA1 LEU 229 HA 0.12 0.30 0.82 -0.75 4.35 4.83 3hidA1 LEU 229 HB2 0.06 0.02 0.08 -0.04 1.64 1.76 3hidA1 LEU 229 HB3 0.07 -0.12 0.15 -0.04 1.64 1.70 3hidA1 LEU 229 HG 0.16 -0.11 -0.09 -0.04 1.64 1.56 3hidA1 LEU 229 HD13 0.08 -0.00 -0.09 -0.04 0.93 0.88 3hidA1 LEU 229 HD23 0.18 0.07 -0.03 -0.04 0.89 1.07 3hidA1 ASP 230 H 0.06 0.47 -0.13 -0.55 8.40 8.25 3hidA1 ASP 230 HA 0.04 0.01 0.47 -0.75 4.63 4.40 3hidA1 ASP 230 HB2 0.07 0.16 0.23 -0.04 2.71 3.13 3hidA1 ASP 230 HB3 0.12 0.01 0.12 -0.04 2.70 2.91 3hidA1 ILE 231 H 0.01 0.35 0.14 -0.55 8.25 8.20 3hidA1 ILE 231 HA 0.05 0.17 0.28 -0.75 4.18 3.93 3hidA1 ILE 231 HB -0.02 0.11 -0.08 -0.04 1.89 1.86 3hidA1 ILE 231 HG12 -0.00 -0.03 -0.17 -0.04 1.49 1.25 3hidA1 ILE 231 HG13 0.04 0.10 0.01 -0.04 1.21 1.33 3hidA1 ILE 231 HG23 -0.05 -0.04 -0.26 -0.04 0.93 0.54 3hidA1 ILE 231 HD13 -0.03 -0.04 -0.14 -0.04 0.88 0.64 3hidA1 ASP 232 H -0.05 -0.13 -0.31 -0.55 8.40 7.36 3hidA1 ASP 232 HA -0.15 0.23 0.60 -0.75 4.63 4.55 3hidA1 ASP 232 HB2 -0.42 -0.14 0.09 -0.04 2.71 2.20 3hidA1 ASP 232 HB3 -0.67 0.07 -0.04 -0.04 2.70 2.02 3hidA1 HIS 233 H 0.00 -0.13 -0.06 -0.55 8.41 7.68 3hidA1 HIS 233 HA 0.07 0.19 0.41 -0.75 4.63 4.54 3hidA1 HIS 233 HB2 0.03 -0.08 0.05 -0.04 3.26 3.22 3hidA1 HIS 233 HB3 0.04 0.06 0.08 -0.04 3.20 3.34 3hidA1 HIS 233 HD2 0.01 -0.11 0.02 -0.04 6.97 6.84 3hidA1 HIS 233 HE1 0.00 0.04 -0.04 -0.04 7.75 7.71 3hidA1 GLY 234 H 0.11 0.28 -0.23 -0.55 8.43 8.04 3hidA1 GLY 234 HA2 0.15 0.02 0.55 -0.51 4.01 4.22 3hidA1 GLY 234 HA3 0.12 0.03 0.01 -0.51 4.01 3.67 3hidA1 THR 235 H 0.14 0.57 0.16 -0.55 8.28 8.60 3hidA1 THR 235 HA 0.16 0.07 0.33 -0.75 4.39 4.19 3hidA1 THR 235 HB -0.36 -0.07 0.14 -0.04 4.32 4.00 3hidA1 THR 235 HG23 -0.32 0.00 0.05 -0.04 1.22 0.91 3hidA1 TYR 236 H 0.27 0.51 0.07 -0.55 8.29 8.59 3hidA1 TYR 236 HA -0.00 -0.04 0.07 -0.75 4.56 3.84 3hidA1 TYR 236 HB2 0.03 0.16 -0.02 -0.04 3.06 3.19 3hidA1 TYR 236 HB3 0.06 -0.07 0.10 -0.04 2.98 3.03 3hidA1 TYR 236 HD2 0.00 0.04 -0.12 -0.04 7.15 7.02 3hidA1 TYR 236 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.74 3hidA1 PRO 237 HA -1.15 0.05 0.28 -0.51 4.44 3.10 3hidA1 PRO 237 HB2 -0.62 0.02 0.09 -0.04 2.28 1.73 3hidA1 PRO 237 HB3 -1.00 0.01 0.08 -0.04 2.02 1.07 3hidA1 PRO 237 HG2 -1.17 0.03 -0.02 -0.04 2.03 0.83 3hidA1 PRO 237 HG3 -0.50 0.01 0.06 -0.04 2.03 1.56 3hidA1 PRO 237 HD2 -0.36 0.08 0.27 -0.04 3.68 3.63 3hidA1 PRO 237 HD3 -0.29 0.09 0.25 -0.04 3.65 3.66 3hidA1 TYR 238 H -0.18 0.49 0.09 -0.55 8.29 8.14 3hidA1 TYR 238 HA -0.09 0.07 0.59 -0.75 4.56 4.37 3hidA1 TYR 238 HB2 -0.14 0.09 0.30 -0.04 3.06 3.26 3hidA1 TYR 238 HB3 -0.12 0.16 0.20 -0.04 2.98 3.18 3hidA1 TYR 238 HD2 -0.12 0.12 -0.06 -0.04 7.15 7.05 3hidA1 TYR 238 HE2 -0.07 -0.02 -0.04 -0.04 6.85 6.68 3hidA1 VAL 239 H -0.04 0.58 -0.04 -0.55 8.24 8.18 3hidA1 VAL 239 HA 0.07 0.04 0.68 -0.75 4.13 4.16 3hidA1 VAL 239 HB 0.07 0.10 -0.46 -0.04 2.12 1.79 3hidA1 VAL 239 HG13 0.12 -0.01 -0.79 -0.04 0.97 0.25 3hidA1 VAL 239 HG23 0.08 0.04 -0.28 -0.04 0.95 0.75 3hidA1 THR 240 H 0.04 0.59 0.19 -0.55 8.28 8.56 3hidA1 THR 240 HA 0.02 0.17 0.71 -0.75 4.39 4.53 3hidA1 THR 240 HB 0.03 0.03 0.09 -0.04 4.32 4.42 3hidA1 THR 240 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 3hidA1 SER 241 H 0.01 0.06 0.12 -0.55 8.46 8.11 3hidA1 SER 241 HA -0.01 0.23 0.42 -0.75 4.49 4.37 3hidA1 SER 241 HB2 0.07 0.04 0.18 -0.04 3.95 4.20 3hidA1 SER 241 HB3 0.05 0.02 0.09 -0.04 3.93 4.05 3hidA1 SER 242 H -0.08 0.19 -0.32 -0.55 8.46 7.70 3hidA1 SER 242 HA -0.27 0.19 0.64 -0.75 4.49 4.29 3hidA1 SER 242 HB2 -0.33 0.03 0.21 -0.04 3.95 3.81 3hidA1 SER 242 HB3 -0.97 0.08 -0.09 -0.04 3.93 2.90 3hidA1 ASN 243 H -0.09 0.20 0.16 -0.55 8.53 8.26 3hidA1 ASN 243 HA 0.01 -0.09 0.73 -0.75 4.76 4.65 3hidA1 ASN 243 HB2 0.02 0.10 0.14 -0.04 2.88 3.09 3hidA1 ASN 243 HB3 0.05 -0.06 0.07 -0.04 2.79 2.82 3hidA1 ASN 243 HD21 -0.02 0.09 0.00 -0.04 7.03 7.06 3hidA1 ASN 243 HD22 0.06 -0.12 0.08 -0.04 7.74 7.72 3hidA1 THR 244 H 0.05 0.02 0.20 -0.55 8.28 8.00 3hidA1 THR 244 HA 0.03 0.23 0.80 -0.75 4.39 4.69 3hidA1 THR 244 HB 0.03 0.02 -0.09 -0.04 4.32 4.24 3hidA1 THR 244 HG23 0.02 0.01 -0.23 -0.04 1.22 0.97 3hidA1 THR 245 H 0.08 -0.10 0.07 -0.55 8.28 7.78 3hidA1 THR 245 HA 0.06 0.24 0.60 -0.75 4.39 4.53 3hidA1 THR 245 HB 0.01 0.09 0.06 -0.04 4.32 4.44 3hidA1 THR 245 HG23 0.04 -0.00 0.03 -0.04 1.22 1.25 3hidA1 ALA 246 H 0.01 0.27 0.10 -0.55 8.40 8.24 3hidA1 ALA 246 HA 0.02 0.07 0.18 -0.75 4.34 3.85 3hidA1 ALA 246 HB3 -0.04 0.07 0.07 -0.04 1.41 1.47 3hidA1 GLY 247 H -0.01 0.05 -0.43 -0.55 8.43 7.48 3hidA1 GLY 247 HA2 -0.08 0.14 0.34 -0.51 4.01 3.90 3hidA1 GLY 247 HA3 -0.03 0.07 0.21 -0.51 4.01 3.75 3hidA1 GLY 248 H 0.05 0.53 -0.49 -0.55 8.43 7.97 3hidA1 GLY 248 HA2 0.03 0.08 0.71 -0.51 4.01 4.32 3hidA1 GLY 248 HA3 0.16 0.07 0.15 -0.51 4.01 3.88 3hidA1 VAL 249 H -0.36 0.53 -0.24 -0.55 8.24 7.62 3hidA1 VAL 249 HA -1.08 0.04 0.26 -0.75 4.13 2.59 3hidA1 VAL 249 HB -0.56 0.10 0.04 -0.04 2.12 1.66 3hidA1 VAL 249 HG13 -1.41 -0.00 -0.23 -0.04 0.97 -0.71 3hidA1 VAL 249 HG23 -1.14 0.00 -0.04 -0.04 0.95 -0.28 3hidA1 ALA 250 H -0.23 0.18 -0.27 -0.55 8.40 7.54 3hidA1 ALA 250 HA -0.16 0.09 0.29 -0.75 4.34 3.81 3hidA1 ALA 250 HB3 -0.11 0.03 -0.02 -0.04 1.41 1.27 3hidA1 THR 251 H -0.06 0.16 -0.17 -0.55 8.28 7.66 3hidA1 THR 251 HA -0.00 0.07 0.32 -0.75 4.39 4.02 3hidA1 THR 251 HB 0.02 0.02 0.03 -0.04 4.32 4.35 3hidA1 THR 251 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20 3hidA1 GLY 252 H 0.02 0.50 -0.35 -0.55 8.43 8.06 3hidA1 GLY 252 HA2 0.11 0.03 0.47 -0.51 4.01 4.11 3hidA1 GLY 252 HA3 0.19 0.29 0.40 -0.51 4.01 4.38 3hidA1 SER 253 H 0.03 0.27 -0.36 -0.55 8.46 7.85 3hidA1 SER 253 HA 0.13 0.02 1.01 -0.75 4.49 4.90 3hidA1 SER 253 HB2 0.27 -0.05 -0.00 -0.04 3.95 4.13 3hidA1 SER 253 HB3 0.26 0.02 -0.15 -0.04 3.93 4.01 3hidA1 GLY 254 H 0.02 0.56 0.12 -0.55 8.43 8.59 3hidA1 GLY 254 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 3hidA1 GLY 254 HA3 0.04 -0.03 0.71 -0.51 4.01 4.21 3hidA1 LEU 255 H 0.04 0.05 -0.22 -0.55 8.37 7.69 3hidA1 LEU 255 HA 0.10 0.04 0.43 -0.75 4.35 4.17 3hidA1 LEU 255 HB2 0.16 -0.00 -0.08 -0.04 1.64 1.68 3hidA1 LEU 255 HB3 -0.13 -0.06 -0.18 -0.04 1.64 1.22 3hidA1 LEU 255 HG 0.08 0.22 -0.38 -0.04 1.64 1.52 3hidA1 LEU 255 HD13 0.27 -0.01 -0.05 -0.04 0.93 1.10 3hidA1 LEU 255 HD23 -0.17 0.01 -0.30 -0.04 0.89 0.39 3hidA1 GLY 256 H 0.16 0.12 0.10 -0.55 8.43 8.26 3hidA1 GLY 256 HA2 -0.05 0.13 0.45 -0.51 4.01 4.04 3hidA1 GLY 256 HA3 -0.07 0.02 0.32 -0.51 4.01 3.77 3hidA1 PRO 257 HA -0.13 0.07 0.21 -0.51 4.44 4.08 3hidA1 PRO 257 HB2 -0.10 0.07 0.03 -0.04 2.28 2.24 3hidA1 PRO 257 HB3 -0.10 -0.01 0.09 -0.04 2.02 1.96 3hidA1 PRO 257 HG2 -0.12 0.04 0.06 -0.04 2.03 1.97 3hidA1 PRO 257 HG3 -0.08 0.05 0.06 -0.04 2.03 2.02 3hidA1 PRO 257 HD2 -0.11 0.07 0.20 -0.04 3.68 3.80 3hidA1 PRO 257 HD3 -0.08 0.21 0.18 -0.04 3.65 3.92 3hidA1 ARG 258 H -0.36 0.07 -0.32 -0.55 8.46 7.30 3hidA1 ARG 258 HA -0.15 0.16 0.50 -0.75 4.34 4.09 3hidA1 ARG 258 HB2 -0.65 -0.02 -0.01 -0.04 1.90 1.17 3hidA1 ARG 258 HB3 -0.20 0.07 0.08 -0.04 1.80 1.71 3hidA1 ARG 258 HG2 -0.13 0.04 -0.01 -0.04 1.67 1.53 3hidA1 ARG 258 HG3 -0.21 -0.07 -0.00 -0.04 1.67 1.35 3hidA1 ARG 258 HD2 -0.08 0.05 0.01 -0.04 3.22 3.15 3hidA1 ARG 258 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.07 3hidA1 TYR 259 H -0.17 0.42 -0.51 -0.55 8.29 7.49 3hidA1 TYR 259 HA 0.01 0.21 0.49 -0.75 4.56 4.51 3hidA1 TYR 259 HB2 0.01 0.05 0.04 -0.04 3.06 3.12 3hidA1 TYR 259 HB3 0.04 -0.01 0.13 -0.04 2.98 3.11 3hidA1 TYR 259 HD2 0.01 0.04 -0.11 -0.04 7.15 7.04 3hidA1 TYR 259 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 3hidA1 VAL 260 H -0.02 0.29 -0.51 -0.55 8.24 7.45 3hidA1 VAL 260 HA -0.01 0.01 0.61 -0.75 4.13 3.98 3hidA1 VAL 260 HB -0.07 0.10 0.10 -0.04 2.12 2.20 3hidA1 VAL 260 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 3hidA1 VAL 260 HG23 -0.17 -0.03 -0.09 -0.04 0.95 0.61 3hidA1 ASP 261 H 0.08 0.19 -0.04 -0.55 8.40 8.08 3hidA1 ASP 261 HA 0.05 0.11 0.30 -0.75 4.63 4.33 3hidA1 ASP 261 HB2 0.09 0.18 0.19 -0.04 2.71 3.12 3hidA1 ASP 261 HB3 0.08 0.06 0.00 -0.04 2.70 2.80 3hidA1 TYR 262 H 0.10 0.36 0.14 -0.55 8.29 8.35 3hidA1 TYR 262 HA -0.06 0.17 0.77 -0.75 4.56 4.69 3hidA1 TYR 262 HB2 -0.07 0.13 -0.05 -0.04 3.06 3.02 3hidA1 TYR 262 HB3 -0.13 0.00 0.09 -0.04 2.98 2.91 3hidA1 TYR 262 HD2 -0.08 -0.02 -0.27 -0.04 7.15 6.74 3hidA1 TYR 262 HE2 -0.06 -0.05 -0.18 -0.04 6.85 6.52 3hidA1 VAL 263 H -0.35 0.28 0.16 -0.55 8.24 7.78 3hidA1 VAL 263 HA 0.03 0.12 1.09 -0.75 4.13 4.62 3hidA1 VAL 263 HB -0.16 0.08 0.09 -0.04 2.12 2.09 3hidA1 VAL 263 HG13 -0.04 -0.03 -0.17 -0.04 0.97 0.70 3hidA1 VAL 263 HG23 -0.08 0.04 -0.14 -0.04 0.95 0.73 3hidA1 LEU 264 H 0.11 0.82 0.32 -0.55 8.37 9.07 3hidA1 LEU 264 HA 0.11 0.23 0.77 -0.75 4.35 4.70 3hidA1 LEU 264 HB2 0.28 0.02 -0.07 -0.04 1.64 1.83 3hidA1 LEU 264 HB3 0.11 -0.03 0.12 -0.04 1.64 1.80 3hidA1 LEU 264 HG 0.11 -0.06 -0.39 -0.04 1.64 1.26 3hidA1 LEU 264 HD13 0.17 0.04 -0.36 -0.04 0.93 0.74 3hidA1 LEU 264 HD23 0.04 -0.02 -0.15 -0.04 0.89 0.72 3hidA1 GLY 265 H -0.04 0.71 0.40 -0.55 8.43 8.95 3hidA1 GLY 265 HA2 0.06 0.13 0.81 -0.51 4.01 4.50 3hidA1 GLY 265 HA3 0.08 0.03 0.32 -0.51 4.01 3.93 3hidA1 ILE 266 H 0.08 0.73 0.38 -0.55 8.25 8.89 3hidA1 ILE 266 HA 0.09 0.24 0.85 -0.75 4.18 4.61 3hidA1 ILE 266 HB 0.03 -0.18 0.07 -0.04 1.89 1.76 3hidA1 ILE 266 HG12 0.05 0.15 -0.02 -0.04 1.49 1.62 3hidA1 ILE 266 HG13 0.01 -0.13 -0.15 -0.04 1.21 0.89 3hidA1 ILE 266 HG23 0.02 -0.02 -0.34 -0.04 0.93 0.55 3hidA1 ILE 266 HD13 0.05 0.01 -0.19 -0.04 0.88 0.72 3hidA1 VAL 267 H 0.05 0.79 0.31 -0.55 8.24 8.83 3hidA1 VAL 267 HA -0.03 -0.01 0.93 -0.75 4.13 4.28 3hidA1 VAL 267 HB -0.13 -0.00 -0.16 -0.04 2.12 1.80 3hidA1 VAL 267 HG13 -0.42 0.01 -0.05 -0.04 0.97 0.47 3hidA1 VAL 267 HG23 -0.20 0.04 -0.10 -0.04 0.95 0.65 3hidA1 LYS 268 H -0.05 0.04 0.14 -0.55 8.42 8.00 3hidA1 LYS 268 HA -0.04 0.07 0.79 -0.75 4.32 4.38 3hidA1 LYS 268 HB2 -0.11 -0.06 0.17 -0.04 1.87 1.82 3hidA1 LYS 268 HB3 -0.19 0.14 0.18 -0.04 1.79 1.89 3hidA1 LYS 268 HG2 -0.92 -0.09 -0.01 -0.04 1.46 0.40 3hidA1 LYS 268 HG3 -0.24 -0.03 0.03 -0.04 1.46 1.18 3hidA1 LYS 268 HD2 -0.37 -0.01 -0.04 -0.04 1.69 1.23 3hidA1 LYS 268 HD3 -0.14 0.04 0.03 -0.04 1.68 1.57 3hidA1 LYS 268 HE2 -0.17 -0.12 -0.06 -0.04 2.99 2.61 3hidA1 LYS 268 HE3 -0.52 -0.01 -0.23 -0.04 2.99 2.19 3hidA1 ALA 269 H 0.04 0.52 0.24 -0.55 8.40 8.65 3hidA1 ALA 269 HA 0.23 0.05 0.40 -0.75 4.34 4.26 3hidA1 ALA 269 HB3 0.34 0.01 0.01 -0.04 1.41 1.72 3hidA1 TYR 270 H -0.28 0.14 -0.34 -0.55 8.29 7.26 3hidA1 TYR 270 HA 0.29 -0.01 0.53 -0.75 4.56 4.61 3hidA1 TYR 270 HB2 0.12 0.22 0.17 -0.04 3.06 3.53 3hidA1 TYR 270 HB3 0.17 -0.00 -0.04 -0.04 2.98 3.07 3hidA1 TYR 270 HD2 0.10 0.07 -0.19 -0.04 7.15 7.08 3hidA1 TYR 270 HE2 0.04 0.03 -0.09 -0.04 6.85 6.78 3hidA1 SER 271 H 0.42 0.61 -0.05 -0.55 8.46 8.89 3hidA1 SER 271 HA 0.20 0.09 0.73 -0.75 4.49 4.75 3hidA1 SER 271 HB2 0.68 -0.03 -0.25 -0.04 3.95 4.32 3hidA1 SER 271 HB3 0.56 0.02 -0.17 -0.04 3.93 4.30 3hidA1 THR 272 H 0.15 0.15 0.15 -0.55 8.28 8.18 3hidA1 THR 272 HA 0.16 0.37 0.66 -0.75 4.39 4.83 3hidA1 THR 272 HB 0.04 0.04 -0.02 -0.04 4.32 4.35 3hidA1 THR 272 HG23 0.18 -0.01 -0.21 -0.04 1.22 1.14 3hidA1 ARG 273 H -0.16 0.52 0.18 -0.55 8.46 8.45 3hidA1 ARG 273 HA -0.19 0.16 0.43 -0.75 4.34 3.99 3hidA1 ARG 273 HB2 -0.54 -0.07 -0.06 -0.04 1.90 1.19 3hidA1 ARG 273 HB3 -0.42 0.19 -0.17 -0.04 1.80 1.36 3hidA1 ARG 273 HG2 -1.18 -0.01 0.06 -0.04 1.67 0.50 3hidA1 ARG 273 HG3 -2.15 -0.14 -0.26 -0.04 1.67 -0.92 3hidA1 ARG 273 HD2 -1.75 0.14 -0.13 -0.04 3.22 1.43 3hidA1 ARG 273 HD3 -0.78 0.04 -0.32 -0.04 3.22 2.12 3hidA1 VAL 274 H -0.07 0.21 0.09 -0.55 8.24 7.92 3hidA1 VAL 274 HA -0.04 0.15 0.92 -0.75 4.13 4.40 3hidA1 VAL 274 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 3hidA1 VAL 274 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 3hidA1 VAL 274 HG23 0.00 -0.00 -0.11 -0.04 0.95 0.80 3hidA1 GLY 275 H -0.04 0.16 0.10 -0.55 8.43 8.10 3hidA1 GLY 275 HA2 -0.04 0.02 0.35 -0.51 4.01 3.83 3hidA1 GLY 275 HA3 -0.03 0.06 0.55 -0.51 4.01 4.08 3hidA1 ALA 276 H -0.04 0.06 0.16 -0.55 8.40 8.03 3hidA1 ALA 276 HA -0.20 0.05 0.22 -0.75 4.34 3.66 3hidA1 ALA 276 HB3 -0.10 -0.01 0.08 -0.04 1.41 1.33 3hidA1 GLY 277 H -0.48 0.10 0.14 -0.55 8.43 7.63 3hidA1 GLY 277 HA2 -1.47 -0.02 0.28 -0.51 4.01 2.30 3hidA1 GLY 277 HA3 -0.58 0.26 0.78 -0.51 4.01 3.96 3hidA1 PRO 278 HA -0.21 0.02 0.33 -0.51 4.44 4.07 3hidA1 PRO 278 HB2 -0.56 0.02 -0.05 -0.04 2.28 1.65 3hidA1 PRO 278 HB3 -0.10 -0.03 0.05 -0.04 2.02 1.91 3hidA1 PRO 278 HG2 -1.11 0.05 0.11 -0.04 2.03 1.04 3hidA1 PRO 278 HG3 -0.66 0.02 0.06 -0.04 2.03 1.41 3hidA1 PRO 278 HD2 -0.36 0.23 0.25 -0.04 3.68 3.75 3hidA1 PRO 278 HD3 -0.35 0.09 0.15 -0.04 3.65 3.50 3hidA1 PHE 279 H -0.03 0.13 -0.01 -0.55 8.34 7.87 3hidA1 PHE 279 HA -0.45 0.11 0.63 -0.75 4.62 4.15 3hidA1 PHE 279 HB2 -0.52 0.23 -0.42 -0.04 3.15 2.40 3hidA1 PHE 279 HB3 -0.26 -0.01 0.05 -0.04 3.06 2.80 3hidA1 PHE 279 HD2 -0.25 0.02 -0.18 -0.04 7.28 6.82 3hidA1 PHE 279 HE2 0.02 -0.01 -0.53 -0.04 7.38 6.82 3hidA1 PHE 279 HZ 0.04 0.09 -0.73 -0.04 7.32 6.68 3hidA1 PRO 280 HA 0.02 0.16 0.32 -0.51 4.44 4.44 3hidA1 PRO 280 HB2 0.24 -0.05 0.00 -0.04 2.28 2.43 3hidA1 PRO 280 HB3 -0.16 0.08 -0.04 -0.04 2.02 1.85 3hidA1 PRO 280 HG2 0.30 0.02 -0.02 -0.04 2.03 2.28 3hidA1 PRO 280 HG3 0.15 0.10 0.00 -0.04 2.03 2.24 3hidA1 PRO 280 HD2 0.52 0.11 0.05 -0.04 3.68 4.31 3hidA1 PRO 280 HD3 0.29 0.11 -0.15 -0.04 3.65 3.85 3hidA1 THR 281 H 0.24 0.07 -0.29 -0.55 8.28 7.76 3hidA1 THR 281 HA 0.22 0.20 0.49 -0.75 4.39 4.56 3hidA1 THR 281 HB 0.49 -0.17 0.12 -0.04 4.32 4.72 3hidA1 THR 281 HG23 0.41 -0.00 -0.14 -0.04 1.22 1.44 3hidA1 GLU 282 H -0.56 0.43 -0.47 -0.55 8.60 7.46 3hidA1 GLU 282 HA -1.11 0.09 0.30 -0.75 4.29 2.82 3hidA1 GLU 282 HB2 -0.83 0.09 0.06 -0.04 2.09 1.36 3hidA1 GLU 282 HB3 -0.32 0.00 0.03 -0.04 1.99 1.66 3hidA1 GLU 282 HG2 -0.22 -0.10 -0.31 -0.04 2.34 1.66 3hidA1 GLU 282 HG3 -0.34 0.03 -0.04 -0.04 2.34 1.94 3hidA1 LEU 283 H -0.31 0.75 0.41 -0.55 8.37 8.68 3hidA1 LEU 283 HA -0.15 0.16 0.87 -0.75 4.35 4.48 3hidA1 LEU 283 HB2 -0.30 0.04 0.11 -0.04 1.64 1.46 3hidA1 LEU 283 HB3 -0.25 -0.26 0.01 -0.04 1.64 1.10 3hidA1 LEU 283 HG -0.37 0.21 -0.02 -0.04 1.64 1.42 3hidA1 LEU 283 HD13 -1.30 -0.03 -0.13 -0.04 0.93 -0.57 3hidA1 LEU 283 HD23 -0.08 0.02 -0.05 -0.04 0.89 0.75 3hidA1 ASN 284 H -0.09 0.29 0.02 -0.55 8.53 8.19 3hidA1 ASN 284 HA -0.08 0.17 0.78 -0.75 4.76 4.89 3hidA1 ASN 284 HB2 -0.06 0.03 0.16 -0.04 2.88 2.97 3hidA1 ASN 284 HB3 -0.05 0.01 0.22 -0.04 2.79 2.93 3hidA1 ASN 284 HD21 -0.05 0.02 -0.03 -0.04 7.03 6.93 3hidA1 ASN 284 HD22 -0.05 -0.00 0.03 -0.04 7.74 7.68 3hidA1 ASP 285 H -0.09 0.24 -0.31 -0.55 8.40 7.69 3hidA1 ASP 285 HA -0.04 0.25 0.65 -0.75 4.63 4.73 3hidA1 ASP 285 HB2 -0.04 -0.07 0.20 -0.04 2.71 2.76 3hidA1 ASP 285 HB3 -0.04 0.19 -0.14 -0.04 2.70 2.68 3hidA1 GLU 286 H -0.05 0.23 0.16 -0.55 8.60 8.40 3hidA1 GLU 286 HA -0.03 0.12 0.44 -0.75 4.29 4.07 3hidA1 GLU 286 HB2 -0.05 0.02 0.12 -0.04 2.09 2.14 3hidA1 GLU 286 HB3 -0.03 0.07 0.08 -0.04 1.99 2.06 3hidA1 GLU 286 HG2 -0.02 0.07 0.04 -0.04 2.34 2.39 3hidA1 GLU 286 HG3 -0.02 0.01 0.01 -0.04 2.34 2.29 3hidA1 THR 287 H -0.10 0.08 -0.12 -0.55 8.28 7.59 3hidA1 THR 287 HA -0.14 0.14 0.51 -0.75 4.39 4.15 3hidA1 THR 287 HB -0.28 -0.03 0.01 -0.04 4.32 3.98 3hidA1 THR 287 HG23 -0.55 0.03 -0.05 -0.04 1.22 0.61 3hidA1 GLY 288 H -0.17 0.00 -0.32 -0.55 8.43 7.40 3hidA1 GLY 288 HA2 -0.23 0.03 0.35 -0.51 4.01 3.65 3hidA1 GLY 288 HA3 -0.16 0.33 0.35 -0.51 4.01 4.02 3hidA1 GLU 289 H -0.07 0.32 -0.14 -0.55 8.60 8.17 3hidA1 GLU 289 HA -0.07 0.08 0.49 -0.75 4.29 4.03 3hidA1 GLU 289 HB2 -0.02 0.03 0.07 -0.04 2.09 2.13 3hidA1 GLU 289 HB3 0.00 0.05 0.07 -0.04 1.99 2.08 3hidA1 GLU 289 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.30 3hidA1 GLU 289 HG3 0.03 -0.00 -0.07 -0.04 2.34 2.26 3hidA1 PHE 290 H 0.06 0.48 -0.16 -0.55 8.34 8.17 3hidA1 PHE 290 HA -0.10 0.00 0.50 -0.75 4.62 4.27 3hidA1 PHE 290 HB2 -0.11 0.00 0.15 -0.04 3.15 3.15 3hidA1 PHE 290 HB3 -0.18 0.10 0.23 -0.04 3.06 3.16 3hidA1 PHE 290 HD2 -0.15 -0.03 -0.05 -0.04 7.28 7.01 3hidA1 PHE 290 HE2 -0.11 0.06 -0.00 -0.04 7.38 7.29 3hidA1 PHE 290 HZ -0.10 0.25 0.01 -0.04 7.32 7.44 3hidA1 LEU 291 H -0.10 0.57 -0.08 -0.55 8.37 8.21 3hidA1 LEU 291 HA -0.45 0.06 0.43 -0.75 4.35 3.63 3hidA1 LEU 291 HB2 -0.28 0.09 0.10 -0.04 1.64 1.51 3hidA1 LEU 291 HB3 -0.67 -0.02 -0.04 -0.04 1.64 0.86 3hidA1 LEU 291 HG -0.27 0.15 0.02 -0.04 1.64 1.50 3hidA1 LEU 291 HD13 -0.41 -0.02 -0.13 -0.04 0.93 0.33 3hidA1 LEU 291 HD23 -0.38 -0.00 -0.09 -0.04 0.89 0.39 3hidA1 ARG 292 H -0.21 0.51 -0.24 -0.55 8.46 7.96 3hidA1 ARG 292 HA -0.26 0.02 0.38 -0.75 4.34 3.73 3hidA1 ARG 292 HB2 -0.21 0.10 0.09 -0.04 1.90 1.84 3hidA1 ARG 292 HB3 -0.25 0.07 0.17 -0.04 1.80 1.74 3hidA1 ARG 292 HG2 -1.44 -0.08 -0.26 -0.04 1.67 -0.14 3hidA1 ARG 292 HG3 -0.53 -0.01 -0.17 -0.04 1.67 0.92 3hidA1 ARG 292 HD2 -0.13 -0.05 -0.05 -0.04 3.22 2.95 3hidA1 ARG 292 HD3 -0.24 -0.06 -0.10 -0.04 3.22 2.78 3hidA1 LYS 293 H -0.22 0.62 -0.09 -0.55 8.42 8.18 3hidA1 LYS 293 HA 0.01 -0.01 0.49 -0.75 4.32 4.05 3hidA1 LYS 293 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 3hidA1 LYS 293 HB3 -0.17 0.08 0.21 -0.04 1.79 1.87 3hidA1 LYS 293 HG2 -0.10 0.04 -0.29 -0.04 1.46 1.07 3hidA1 LYS 293 HG3 0.05 -0.05 0.03 -0.04 1.46 1.45 3hidA1 LYS 293 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 3hidA1 LYS 293 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 3hidA1 LYS 293 HE2 -0.07 0.00 0.02 -0.04 2.99 2.91 3hidA1 LYS 293 HE3 -0.16 0.04 -0.03 -0.04 2.99 2.80 3hidA1 GLN 294 H -0.43 0.71 0.05 -0.55 8.47 8.25 3hidA1 GLN 294 HA -0.24 0.02 0.38 -0.75 4.36 3.77 3hidA1 GLN 294 HB2 -0.60 0.07 0.16 -0.04 2.15 1.74 3hidA1 GLN 294 HB3 -0.36 -0.05 0.13 -0.04 2.02 1.70 3hidA1 GLN 294 HG2 -0.97 0.01 0.15 -0.04 2.40 1.55 3hidA1 GLN 294 HG3 -1.81 0.06 0.07 -0.04 2.39 0.66 3hidA1 GLN 294 HE21 -0.12 -0.07 0.02 -0.04 6.97 6.76 3hidA1 GLN 294 HE22 -0.22 0.14 0.04 -0.04 7.69 7.61 3hidA1 GLY 295 H -0.23 0.48 -0.36 -0.55 8.43 7.77 3hidA1 GLY 295 HA2 0.03 0.03 0.62 -0.51 4.01 4.17 3hidA1 GLY 295 HA3 0.03 0.02 0.25 -0.51 4.01 3.81 3hidA1 ASN 296 H -0.08 0.36 -0.44 -0.55 8.53 7.83 3hidA1 ASN 296 HA 0.04 0.01 0.39 -0.75 4.76 4.45 3hidA1 ASN 296 HB2 0.04 0.11 -0.03 -0.04 2.88 2.95 3hidA1 ASN 296 HB3 0.06 -0.09 0.17 -0.04 2.79 2.89 3hidA1 ASN 296 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 3hidA1 ASN 296 HD22 0.07 -0.04 0.07 -0.04 7.74 7.79 3hidA1 GLU 297 H -0.26 0.63 0.07 -0.55 8.60 8.50 3hidA1 GLU 297 HA -0.01 0.17 0.75 -0.75 4.29 4.44 3hidA1 GLU 297 HB2 -0.18 -0.02 0.08 -0.04 2.09 1.93 3hidA1 GLU 297 HB3 -0.03 -0.05 0.14 -0.04 1.99 2.01 3hidA1 GLU 297 HG2 0.03 0.01 -0.45 -0.04 2.34 1.89 3hidA1 GLU 297 HG3 0.14 -0.01 -0.17 -0.04 2.34 2.25 3hidA1 TYR 298 H 0.05 0.17 -0.22 -0.55 8.29 7.74 3hidA1 TYR 298 HA 0.00 0.07 0.58 -0.75 4.56 4.46 3hidA1 TYR 298 HB2 -0.00 0.08 0.02 -0.04 3.06 3.11 3hidA1 TYR 298 HB3 -0.01 -0.02 0.05 -0.04 2.98 2.96 3hidA1 TYR 298 HD2 -0.02 0.00 -0.00 -0.04 7.15 7.09 3hidA1 TYR 298 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.76 3hidA1 GLY 299 H 0.08 0.05 -0.28 -0.55 8.43 7.73 3hidA1 GLY 299 HA2 0.06 0.00 0.27 -0.51 4.01 3.83 3hidA1 GLY 299 HA3 0.05 0.24 0.48 -0.51 4.01 4.27 3hidA1 ALA 300 H 0.04 0.09 0.14 -0.55 8.40 8.12 3hidA1 ALA 300 HA 0.04 0.22 0.75 -0.75 4.34 4.59 3hidA1 ALA 300 HB3 0.04 0.00 0.00 -0.04 1.41 1.41 3hidA1 THR 301 H 0.03 0.20 0.07 -0.55 8.28 8.03 3hidA1 THR 301 HA 0.01 0.14 0.68 -0.75 4.39 4.46 3hidA1 THR 301 HB 0.00 0.06 -0.34 -0.04 4.32 4.00 3hidA1 THR 301 HG23 0.00 0.02 -0.17 -0.04 1.22 1.03 3hidA1 THR 302 H 0.00 0.15 0.11 -0.55 8.28 7.99 3hidA1 THR 302 HA 0.01 0.01 0.43 -0.75 4.39 4.08 3hidA1 THR 302 HB -0.00 0.03 0.09 -0.04 4.32 4.39 3hidA1 THR 302 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.16 3hidA1 GLY 303 H 0.01 0.12 0.22 -0.55 8.43 8.24 3hidA1 GLY 303 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 3hidA1 GLY 303 HA3 -0.00 0.14 0.50 -0.51 4.01 4.14 3hidA1 ARG 304 H 0.02 0.41 -0.19 -0.55 8.46 8.15 3hidA1 ARG 304 HA 0.01 0.20 0.86 -0.75 4.34 4.65 3hidA1 ARG 304 HB2 0.02 -0.13 0.10 -0.04 1.90 1.85 3hidA1 ARG 304 HB3 0.02 -0.04 0.13 -0.04 1.80 1.87 3hidA1 ARG 304 HG2 0.00 0.10 -0.43 -0.04 1.67 1.30 3hidA1 ARG 304 HG3 0.01 -0.12 -0.11 -0.04 1.67 1.41 3hidA1 ARG 304 HD2 -0.00 0.08 -0.15 -0.04 3.22 3.10 3hidA1 ARG 304 HD3 -0.01 -0.00 -0.12 -0.04 3.22 3.05 3hidA1 SER 305 H 0.03 -0.07 -0.10 -0.55 8.46 7.78 3hidA1 SER 305 HA 0.05 0.14 0.59 -0.75 4.49 4.52 3hidA1 SER 305 HB2 0.10 -0.00 0.12 -0.04 3.95 4.13 3hidA1 SER 305 HB3 0.04 -0.09 0.06 -0.04 3.93 3.90 3hidA1 ARG 306 H -0.01 0.57 0.20 -0.55 8.46 8.66 3hidA1 ARG 306 HA -0.01 0.06 0.45 -0.75 4.34 4.09 3hidA1 ARG 306 HB2 -0.01 0.11 0.18 -0.04 1.90 2.14 3hidA1 ARG 306 HB3 0.03 0.09 -0.11 -0.04 1.80 1.77 3hidA1 ARG 306 HG2 0.03 -0.05 -0.07 -0.04 1.67 1.53 3hidA1 ARG 306 HG3 0.01 -0.04 -0.27 -0.04 1.67 1.32 3hidA1 ARG 306 HD2 0.01 0.07 -0.19 -0.04 3.22 3.07 3hidA1 ARG 306 HD3 0.02 0.03 -0.01 -0.04 3.22 3.21 3hidA1 ARG 307 H 0.00 0.49 0.37 -0.55 8.46 8.77 3hidA1 ARG 307 HA 0.03 0.02 0.65 -0.75 4.34 4.28 3hidA1 ARG 307 HB2 0.11 0.01 0.15 -0.04 1.90 2.13 3hidA1 ARG 307 HB3 0.23 -0.04 0.00 -0.04 1.80 1.96 3hidA1 ARG 307 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 3hidA1 ARG 307 HG3 -0.01 0.08 0.03 -0.04 1.67 1.73 3hidA1 ARG 307 HD2 0.08 -0.05 -0.04 -0.04 3.22 3.17 3hidA1 ARG 307 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 3hidA1 THR 308 H 0.02 0.14 0.20 -0.55 8.28 8.10 3hidA1 THR 308 HA 0.27 0.39 1.05 -0.75 4.39 5.34 3hidA1 THR 308 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 3hidA1 THR 308 HG23 -0.00 0.03 -0.21 -0.04 1.22 0.99 3hidA1 GLY 309 H 0.25 0.58 0.28 -0.55 8.43 8.99 3hidA1 GLY 309 HA2 -0.28 0.00 0.44 -0.51 4.01 3.67 3hidA1 GLY 309 HA3 -0.18 0.08 0.13 -0.51 4.01 3.53 3hidA1 TRP 310 H 0.11 0.32 0.15 -0.55 7.97 8.00 3hidA1 TRP 310 HA 0.20 0.07 0.61 -0.75 4.62 4.75 3hidA1 TRP 310 HB2 0.31 -0.04 0.01 -0.04 3.23 3.46 3hidA1 TRP 310 HB3 0.20 0.25 0.12 -0.04 3.23 3.76 3hidA1 TRP 310 HD1 -0.12 0.06 -0.01 -0.04 7.22 7.11 3hidA1 TRP 310 HE1 -0.28 0.00 -0.04 -0.04 10.20 9.83 3hidA1 TRP 310 HE3 0.09 0.10 0.19 -0.04 7.59 7.93 3hidA1 TRP 310 HZ2 -0.15 -0.02 -0.04 -0.04 7.44 7.19 3hidA1 TRP 310 HZ3 -0.08 0.08 0.13 -0.04 7.13 7.21 3hidA1 TRP 310 HH2 -0.15 0.17 0.10 -0.04 7.19 7.27 3hidA1 LEU 311 H 0.58 0.25 0.28 -0.55 8.37 8.94 3hidA1 LEU 311 HA 0.32 0.00 0.38 -0.75 4.35 4.30 3hidA1 LEU 311 HB2 0.35 0.29 0.00 -0.04 1.64 2.24 3hidA1 LEU 311 HB3 0.31 0.00 0.18 -0.04 1.64 2.10 3hidA1 LEU 311 HG 0.08 -0.10 -0.27 -0.04 1.64 1.31 3hidA1 LEU 311 HD13 0.07 0.03 -0.11 -0.04 0.93 0.87 3hidA1 LEU 311 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 3hidA1 ASP 312 H 0.27 0.19 0.07 -0.55 8.40 8.38 3hidA1 ASP 312 HA 0.29 0.12 0.87 -0.75 4.63 5.17 3hidA1 ASP 312 HB2 0.54 0.12 -0.03 -0.04 2.71 3.30 3hidA1 ASP 312 HB3 0.41 -0.01 0.17 -0.04 2.70 3.24 3hidA1 ILE 313 H 0.11 0.53 0.22 -0.55 8.25 8.56 3hidA1 ILE 313 HA 0.02 0.02 0.44 -0.75 4.18 3.91 3hidA1 ILE 313 HB 0.01 0.22 0.12 -0.04 1.89 2.20 3hidA1 ILE 313 HG12 0.04 -0.07 -0.11 -0.04 1.49 1.31 3hidA1 ILE 313 HG13 -0.02 0.04 -0.09 -0.04 1.21 1.11 3hidA1 ILE 313 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.81 3hidA1 ILE 313 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.68 3hidA1 VAL 314 H -0.03 0.19 -0.15 -0.55 8.24 7.70 3hidA1 VAL 314 HA -0.14 0.27 0.40 -0.75 4.13 3.90 3hidA1 VAL 314 HB -0.59 -0.10 -0.15 -0.04 2.12 1.25 3hidA1 VAL 314 HG13 -0.71 0.04 -0.56 -0.04 0.97 -0.31 3hidA1 VAL 314 HG23 -0.39 0.04 -0.38 -0.04 0.95 0.18 3hidA1 ALA 315 H 0.14 0.06 -0.30 -0.55 8.40 7.75 3hidA1 ALA 315 HA 0.16 0.07 0.40 -0.75 4.34 4.21 3hidA1 ALA 315 HB3 0.18 0.03 0.04 -0.04 1.41 1.61 3hidA1 VAL 316 H 0.03 0.49 -0.07 -0.55 8.24 8.14 3hidA1 VAL 316 HA -0.02 0.05 0.57 -0.75 4.13 3.97 3hidA1 VAL 316 HB 0.01 0.05 0.11 -0.04 2.12 2.25 3hidA1 VAL 316 HG13 0.08 0.00 -0.13 -0.04 0.97 0.89 3hidA1 VAL 316 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.86 3hidA1 ARG 317 H 0.01 0.66 -0.18 -0.55 8.46 8.40 3hidA1 ARG 317 HA 0.02 0.04 0.54 -0.75 4.34 4.19 3hidA1 ARG 317 HB2 -0.03 0.16 0.24 -0.04 1.90 2.23 3hidA1 ARG 317 HB3 -0.02 -0.06 0.08 -0.04 1.80 1.75 3hidA1 ARG 317 HG2 0.00 0.03 0.14 -0.04 1.67 1.80 3hidA1 ARG 317 HG3 0.00 0.02 0.11 -0.04 1.67 1.77 3hidA1 ARG 317 HD2 -0.05 -0.04 0.02 -0.04 3.22 3.11 3hidA1 ARG 317 HD3 -0.04 -0.04 0.10 -0.04 3.22 3.19 3hidA1 ARG 318 H 0.01 0.35 -0.24 -0.55 8.46 8.02 3hidA1 ARG 318 HA -0.00 0.03 0.53 -0.75 4.34 4.14 3hidA1 ARG 318 HB2 0.05 -0.05 0.17 -0.04 1.90 2.03 3hidA1 ARG 318 HB3 0.05 0.14 0.19 -0.04 1.80 2.14 3hidA1 ARG 318 HG2 0.13 0.05 0.03 -0.04 1.67 1.83 3hidA1 ARG 318 HG3 0.04 -0.05 -0.09 -0.04 1.67 1.52 3hidA1 ARG 318 HD2 0.03 -0.01 0.05 -0.04 3.22 3.25 3hidA1 ARG 318 HD3 0.00 -0.02 0.14 -0.04 3.22 3.31 3hidA1 ALA 319 H -0.01 0.40 -0.12 -0.55 8.40 8.12 3hidA1 ALA 319 HA -0.03 -0.07 0.41 -0.75 4.34 3.89 3hidA1 ALA 319 HB3 -0.03 0.01 0.20 -0.04 1.41 1.55 3hidA1 VAL 320 H 0.01 0.62 -0.07 -0.55 8.24 8.26 3hidA1 VAL 320 HA -0.10 -0.07 0.46 -0.75 4.13 3.66 3hidA1 VAL 320 HB -0.02 0.16 0.22 -0.04 2.12 2.44 3hidA1 VAL 320 HG13 -0.09 0.04 -0.11 -0.04 0.97 0.77 3hidA1 VAL 320 HG23 0.02 0.03 -0.00 -0.04 0.95 0.96 3hidA1 GLN 321 H -0.04 0.48 -0.20 -0.55 8.47 8.16 3hidA1 GLN 321 HA -0.06 0.06 0.39 -0.75 4.36 3.99 3hidA1 GLN 321 HB2 -0.04 0.05 0.15 -0.04 2.15 2.26 3hidA1 GLN 321 HB3 -0.04 0.13 0.27 -0.04 2.02 2.33 3hidA1 GLN 321 HG2 -0.06 -0.03 -0.18 -0.04 2.40 2.08 3hidA1 GLN 321 HG3 -0.05 -0.02 0.03 -0.04 2.39 2.31 3hidA1 GLN 321 HE21 -0.03 -0.04 0.00 -0.04 6.97 6.86 3hidA1 GLN 321 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 3hidA1 ILE 322 H -0.07 0.61 0.10 -0.55 8.25 8.35 3hidA1 ILE 322 HA -0.13 0.11 0.33 -0.75 4.18 3.74 3hidA1 ILE 322 HB -0.24 -0.12 0.13 -0.04 1.89 1.62 3hidA1 ILE 322 HG12 -0.06 0.31 0.11 -0.04 1.49 1.82 3hidA1 ILE 322 HG13 -0.06 -0.08 -0.05 -0.04 1.21 0.98 3hidA1 ILE 322 HG23 -0.20 0.02 0.04 -0.04 0.93 0.74 3hidA1 ILE 322 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 3hidA1 ASN 323 H -0.07 0.50 -0.33 -0.55 8.53 8.08 3hidA1 ASN 323 HA -0.06 -0.03 0.84 -0.75 4.76 4.75 3hidA1 ASN 323 HB2 -0.07 0.22 0.02 -0.04 2.88 3.01 3hidA1 ASN 323 HB3 -0.06 -0.07 0.03 -0.04 2.79 2.65 3hidA1 ASN 323 HD21 -0.01 -0.12 0.01 -0.04 7.03 6.87 3hidA1 ASN 323 HD22 -0.03 0.24 0.03 -0.04 7.74 7.94 3hidA1 SER 324 H -0.09 0.38 -0.30 -0.55 8.46 7.90 3hidA1 SER 324 HA -0.10 0.13 0.37 -0.75 4.49 4.13 3hidA1 SER 324 HB2 -0.10 0.01 0.17 -0.04 3.95 3.99 3hidA1 SER 324 HB3 -0.08 -0.02 0.08 -0.04 3.93 3.86 3hidA1 LEU 325 H -0.15 0.28 0.01 -0.55 8.37 7.96 3hidA1 LEU 325 HA -0.22 0.00 0.32 -0.75 4.35 3.70 3hidA1 LEU 325 HB2 -0.33 0.00 0.03 -0.04 1.64 1.30 3hidA1 LEU 325 HB3 -0.42 -0.01 -0.03 -0.04 1.64 1.15 3hidA1 LEU 325 HG -0.13 0.09 -0.03 -0.04 1.64 1.53 3hidA1 LEU 325 HD13 -0.20 -0.03 -0.13 -0.04 0.93 0.53 3hidA1 LEU 325 HD23 -0.10 -0.02 -0.18 -0.04 0.89 0.55 3hidA1 SER 326 H -0.41 0.59 0.48 -0.55 8.46 8.57 3hidA1 SER 326 HA -0.34 0.17 0.81 -0.75 4.49 4.38 3hidA1 SER 326 HB2 -1.63 -0.02 0.13 -0.04 3.95 2.39 3hidA1 SER 326 HB3 -0.96 0.03 0.11 -0.04 3.93 3.07 3hidA1 GLY 327 H -0.41 0.33 0.35 -0.55 8.43 8.16 3hidA1 GLY 327 HA2 -0.20 0.20 0.51 -0.51 4.01 4.02 3hidA1 GLY 327 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 3hidA1 PHE 328 H 0.11 0.71 0.39 -0.55 8.34 9.00 3hidA1 PHE 328 HA 0.02 0.27 1.10 -0.75 4.62 5.26 3hidA1 PHE 328 HB2 0.01 -0.03 0.05 -0.04 3.15 3.15 3hidA1 PHE 328 HB3 0.02 -0.02 -0.14 -0.04 3.06 2.88 3hidA1 PHE 328 HD2 -0.01 0.10 -0.20 -0.04 7.28 7.13 3hidA1 PHE 328 HE2 -0.03 -0.00 -0.13 -0.04 7.38 7.18 3hidA1 PHE 328 HZ -0.03 0.02 -0.12 -0.04 7.32 7.14 3hidA1 CYS 329 H 0.20 0.58 0.22 -0.55 8.50 8.95 3hidA1 CYS 329 HA 0.11 0.28 0.82 -0.75 4.58 5.03 3hidA1 CYS 329 HB2 0.08 0.02 0.00 -0.04 2.97 3.03 3hidA1 CYS 329 HB3 0.08 -0.07 0.07 -0.04 2.97 3.01 3hidA1 MET 330 H 0.07 0.50 0.25 -0.55 8.47 8.74 3hidA1 MET 330 HA 0.01 0.40 1.01 -0.75 4.52 5.18 3hidA1 MET 330 HB2 -0.01 0.00 0.09 -0.04 2.15 2.19 3hidA1 MET 330 HB3 0.06 -0.06 0.22 -0.04 2.03 2.21 3hidA1 MET 330 HG2 0.11 -0.09 -0.19 -0.04 2.63 2.43 3hidA1 MET 330 HG3 0.06 0.15 -0.01 -0.04 2.56 2.72 3hidA1 MET 330 HE3 -0.06 0.02 -0.07 -0.04 2.10 1.94 3hidA1 THR 331 H 0.03 0.54 0.32 -0.55 8.28 8.62 3hidA1 THR 331 HA 0.06 0.12 0.97 -0.75 4.39 4.78 3hidA1 THR 331 HB 0.04 -0.06 0.12 -0.04 4.32 4.38 3hidA1 THR 331 HG23 0.03 0.02 -0.17 -0.04 1.22 1.06 3hidA1 LYS 332 H 0.09 0.18 0.14 -0.55 8.42 8.27 3hidA1 LYS 332 HA 0.15 0.01 0.28 -0.75 4.32 4.01 3hidA1 LYS 332 HB2 0.11 0.05 -0.05 -0.04 1.87 1.93 3hidA1 LYS 332 HB3 0.30 0.00 0.20 -0.04 1.79 2.25 3hidA1 LYS 332 HG2 0.11 -0.01 0.02 -0.04 1.46 1.53 3hidA1 LYS 332 HG3 0.05 0.01 -0.11 -0.04 1.46 1.37 3hidA1 LYS 332 HD2 0.08 0.04 -0.02 -0.04 1.69 1.74 3hidA1 LYS 332 HD3 0.25 -0.02 0.04 -0.04 1.68 1.90 3hidA1 LYS 332 HE2 0.10 0.03 0.02 -0.04 2.99 3.11 3hidA1 LYS 332 HE3 0.07 -0.10 -0.02 -0.04 2.99 2.91 3hidA1 LEU 333 H 0.15 0.41 -0.17 -0.55 8.37 8.22 3hidA1 LEU 333 HA 0.28 0.09 0.31 -0.75 4.35 4.27 3hidA1 LEU 333 HB2 0.14 0.07 0.00 -0.04 1.64 1.82 3hidA1 LEU 333 HB3 0.13 0.02 0.03 -0.04 1.64 1.78 3hidA1 LEU 333 HG 0.15 -0.07 -0.14 -0.04 1.64 1.54 3hidA1 LEU 333 HD13 0.25 0.00 0.02 -0.04 0.93 1.17 3hidA1 LEU 333 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.70 3hidA1 ASP 334 H 0.21 0.10 -0.24 -0.55 8.40 7.92 3hidA1 ASP 334 HA 0.31 -0.05 0.40 -0.75 4.63 4.53 3hidA1 ASP 334 HB2 0.34 -0.01 0.09 -0.04 2.71 3.10 3hidA1 ASP 334 HB3 0.29 0.08 0.03 -0.04 2.70 3.06 3hidA1 VAL 335 H 0.20 0.39 -0.43 -0.55 8.24 7.85 3hidA1 VAL 335 HA -0.03 0.09 0.31 -0.75 4.13 3.75 3hidA1 VAL 335 HB 0.21 0.11 0.07 -0.04 2.12 2.47 3hidA1 VAL 335 HG13 -0.44 -0.02 -0.10 -0.04 0.97 0.36 3hidA1 VAL 335 HG23 0.14 0.01 -0.09 -0.04 0.95 0.97 3hidA1 LEU 336 H 0.21 0.38 -0.27 -0.55 8.37 8.14 3hidA1 LEU 336 HA 0.04 0.08 0.45 -0.75 4.35 4.17 3hidA1 LEU 336 HB2 0.18 0.09 0.06 -0.04 1.64 1.94 3hidA1 LEU 336 HB3 -0.35 -0.07 0.10 -0.04 1.64 1.28 3hidA1 LEU 336 HG 0.25 0.02 -0.00 -0.04 1.64 1.87 3hidA1 LEU 336 HD13 0.02 0.03 0.02 -0.04 0.93 0.95 3hidA1 LEU 336 HD23 0.16 -0.01 -0.10 -0.04 0.89 0.90 3hidA1 ASP 337 H 0.16 0.39 -0.43 -0.55 8.40 7.98 3hidA1 ASP 337 HA -0.09 -0.04 0.33 -0.75 4.63 4.07 3hidA1 ASP 337 HB2 0.14 0.16 0.16 -0.04 2.71 3.13 3hidA1 ASP 337 HB3 0.16 0.03 -0.03 -0.04 2.70 2.83 3hidA1 GLY 338 H -0.28 0.59 0.34 -0.55 8.43 8.54 3hidA1 GLY 338 HA2 -0.08 -0.04 0.41 -0.51 4.01 3.79 3hidA1 GLY 338 HA3 -0.04 0.10 0.60 -0.51 4.01 4.15 3hidA1 LEU 339 H -0.31 0.48 -0.30 -0.55 8.37 7.70 3hidA1 LEU 339 HA -0.32 -0.03 0.55 -0.75 4.35 3.80 3hidA1 LEU 339 HB2 -0.35 0.03 0.07 -0.04 1.64 1.35 3hidA1 LEU 339 HB3 -0.16 0.10 0.04 -0.04 1.64 1.58 3hidA1 LEU 339 HG -0.23 0.14 -0.02 -0.04 1.64 1.49 3hidA1 LEU 339 HD13 0.04 -0.01 0.06 -0.04 0.93 0.98 3hidA1 LEU 339 HD23 -0.46 -0.03 0.05 -0.04 0.89 0.41 3hidA1 LYS 340 H -0.17 0.10 0.20 -0.55 8.42 8.00 3hidA1 LYS 340 HA -0.11 0.10 0.48 -0.75 4.32 4.03 3hidA1 LYS 340 HB2 -0.09 0.04 0.14 -0.04 1.87 1.92 3hidA1 LYS 340 HB3 -0.09 -0.04 0.10 -0.04 1.79 1.73 3hidA1 LYS 340 HG2 -0.06 -0.01 -0.10 -0.04 1.46 1.25 3hidA1 LYS 340 HG3 -0.05 0.00 0.06 -0.04 1.46 1.43 3hidA1 LYS 340 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 3hidA1 LYS 340 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 3hidA1 LYS 340 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 3hidA1 LYS 340 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.92 3hidA1 GLU 341 H -0.11 0.16 -0.00 -0.55 8.60 8.11 3hidA1 GLU 341 HA -0.12 0.16 0.80 -0.75 4.29 4.38 3hidA1 GLU 341 HB2 -0.10 -0.09 -0.04 -0.04 2.09 1.82 3hidA1 GLU 341 HB3 -0.15 0.08 0.00 -0.04 1.99 1.89 3hidA1 GLU 341 HG2 -0.07 0.10 -0.09 -0.04 2.34 2.24 3hidA1 GLU 341 HG3 -0.07 -0.13 -0.46 -0.04 2.34 1.63 3hidA1 VAL 342 H -0.18 0.70 0.19 -0.55 8.24 8.40 3hidA1 VAL 342 HA -0.46 0.12 0.81 -0.75 4.13 3.85 3hidA1 VAL 342 HB -0.12 0.02 0.08 -0.04 2.12 2.06 3hidA1 VAL 342 HG13 -0.37 -0.01 -0.17 -0.04 0.97 0.37 3hidA1 VAL 342 HG23 -0.06 0.03 -0.20 -0.04 0.95 0.68 3hidA1 LYS 343 H -1.50 0.17 0.21 -0.55 8.42 6.75 3hidA1 LYS 343 HA -0.42 0.38 1.21 -0.75 4.32 4.74 3hidA1 LYS 343 HB2 -2.66 -0.07 0.01 -0.04 1.87 -0.89 3hidA1 LYS 343 HB3 -0.95 0.03 -0.07 -0.04 1.79 0.77 3hidA1 LYS 343 HG2 -0.63 0.07 -0.22 -0.04 1.46 0.64 3hidA1 LYS 343 HG3 -1.33 -0.09 -0.35 -0.04 1.46 -0.35 3hidA1 LYS 343 HD2 -1.25 -0.01 -0.10 -0.04 1.69 0.28 3hidA1 LYS 343 HD3 -0.76 0.02 -0.15 -0.04 1.68 0.75 3hidA1 LYS 343 HE2 -0.26 0.01 -0.13 -0.04 2.99 2.56 3hidA1 LYS 343 HE3 -0.18 -0.03 -0.12 -0.04 2.99 2.62 3hidA1 LEU 344 H -0.04 0.66 0.35 -0.55 8.37 8.79 3hidA1 LEU 344 HA 0.18 0.23 0.87 -0.75 4.35 4.87 3hidA1 LEU 344 HB2 0.04 -0.04 0.10 -0.04 1.64 1.71 3hidA1 LEU 344 HB3 0.05 0.01 -0.08 -0.04 1.64 1.57 3hidA1 LEU 344 HG 0.10 -0.03 -0.25 -0.04 1.64 1.42 3hidA1 LEU 344 HD13 -0.10 0.02 -0.11 -0.04 0.93 0.69 3hidA1 LEU 344 HD23 -0.10 0.02 -0.02 -0.04 0.89 0.76 3hidA1 CYS 345 H 0.27 0.58 0.27 -0.55 8.50 9.06 3hidA1 CYS 345 HA 0.01 0.23 0.72 -0.75 4.58 4.79 3hidA1 CYS 345 HB2 0.18 0.05 0.02 -0.04 2.97 3.17 3hidA1 CYS 345 HB3 0.25 -0.17 0.28 -0.04 2.97 3.28 3hidA1 VAL 346 H -0.01 0.64 0.44 -0.55 8.24 8.77 3hidA1 VAL 346 HA -0.02 0.10 0.85 -0.75 4.13 4.30 3hidA1 VAL 346 HB -0.02 0.04 0.09 -0.04 2.12 2.20 3hidA1 VAL 346 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 3hidA1 VAL 346 HG23 -0.00 0.02 -0.17 -0.04 0.95 0.76 3hidA1 GLY 347 H -0.04 0.29 0.25 -0.55 8.43 8.38 3hidA1 GLY 347 HA2 -0.14 0.18 0.53 -0.51 4.01 4.06 3hidA1 GLY 347 HA3 -0.04 0.05 0.35 -0.51 4.01 3.86 3hidA1 TYR 348 H -0.01 0.80 0.33 -0.55 8.29 8.86 3hidA1 TYR 348 HA -0.04 0.17 0.91 -0.75 4.56 4.85 3hidA1 TYR 348 HB2 -0.07 0.00 0.06 -0.04 3.06 3.00 3hidA1 TYR 348 HB3 -0.06 0.05 -0.14 -0.04 2.98 2.79 3hidA1 TYR 348 HD2 -0.12 0.13 -0.16 -0.04 7.15 6.96 3hidA1 TYR 348 HE2 -0.14 -0.04 -0.12 -0.04 6.85 6.51 3hidA1 ARG 349 H 0.06 0.78 0.22 -0.55 8.46 8.97 3hidA1 ARG 349 HA 0.03 0.24 0.94 -0.75 4.34 4.79 3hidA1 ARG 349 HB2 0.01 -0.06 0.02 -0.04 1.90 1.83 3hidA1 ARG 349 HB3 0.01 0.00 0.20 -0.04 1.80 1.97 3hidA1 ARG 349 HG2 0.01 0.10 -0.20 -0.04 1.67 1.54 3hidA1 ARG 349 HG3 0.01 0.08 -0.12 -0.04 1.67 1.59 3hidA1 ARG 349 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 3hidA1 ARG 349 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 3hidA1 MET 350 H 0.01 0.66 0.17 -0.55 8.47 8.77 3hidA1 MET 350 HA -0.01 0.14 0.45 -0.75 4.52 4.35 3hidA1 MET 350 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 3hidA1 MET 350 HB3 -0.00 -0.09 0.01 -0.04 2.03 1.90 3hidA1 MET 350 HG2 -0.00 0.02 -0.06 -0.04 2.63 2.55 3hidA1 MET 350 HG3 -0.01 -0.04 -0.02 -0.04 2.56 2.45 3hidA1 MET 350 HE3 0.01 -0.01 -0.21 -0.04 2.10 1.85 3hidA1 PRO 351 HA 0.01 0.14 0.37 -0.51 4.44 4.45 3hidA1 PRO 351 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 3hidA1 PRO 351 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 3hidA1 PRO 351 HG2 0.01 0.07 0.05 -0.04 2.03 2.11 3hidA1 PRO 351 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 3hidA1 PRO 351 HD2 -0.00 0.05 0.14 -0.04 3.68 3.82 3hidA1 PRO 351 HD3 -0.01 0.18 0.00 -0.04 3.65 3.78 3hidA1 ASP 352 H 0.00 0.06 -0.30 -0.55 8.40 7.62 3hidA1 ASP 352 HA 0.01 0.17 0.53 -0.75 4.63 4.58 3hidA1 ASP 352 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 3hidA1 ASP 352 HB3 0.01 0.02 0.05 -0.04 2.70 2.73 3hidA1 GLY 353 H 0.00 0.64 -0.47 -0.55 8.43 8.06 3hidA1 GLY 353 HA2 0.01 0.06 0.24 -0.51 4.01 3.80 3hidA1 GLY 353 HA3 0.00 0.11 0.59 -0.51 4.01 4.21 3hidA1 ARG 354 H 0.00 -0.02 -0.31 -0.55 8.46 7.58 3hidA1 ARG 354 HA 0.00 0.08 0.44 -0.75 4.34 4.11 3hidA1 ARG 354 HB2 -0.00 -0.09 0.03 -0.04 1.90 1.80 3hidA1 ARG 354 HB3 -0.00 0.06 -0.11 -0.04 1.80 1.70 3hidA1 ARG 354 HG2 -0.00 0.04 0.00 -0.04 1.67 1.67 3hidA1 ARG 354 HG3 0.00 0.02 -0.06 -0.04 1.67 1.59 3hidA1 ARG 354 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.15 3hidA1 ARG 354 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 3hidA1 GLU 355 H -0.00 0.17 0.20 -0.55 8.60 8.42 3hidA1 GLU 355 HA 0.01 0.30 0.98 -0.75 4.29 4.83 3hidA1 GLU 355 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.17 3hidA1 GLU 355 HB3 -0.00 -0.01 -0.01 -0.04 1.99 1.93 3hidA1 GLU 355 HG2 0.01 0.02 -0.09 -0.04 2.34 2.24 3hidA1 GLU 355 HG3 0.00 0.12 -0.09 -0.04 2.34 2.33 3hidA1 VAL 356 H 0.01 0.72 0.35 -0.55 8.24 8.77 3hidA1 VAL 356 HA -0.03 0.18 0.94 -0.75 4.13 4.46 3hidA1 VAL 356 HB -0.04 -0.08 0.11 -0.04 2.12 2.06 3hidA1 VAL 356 HG13 -0.01 0.00 -0.23 -0.04 0.97 0.68 3hidA1 VAL 356 HG23 0.00 0.04 -0.06 -0.04 0.95 0.89 3hidA1 ASP 357 H -0.07 0.16 0.16 -0.55 8.40 8.11 3hidA1 ASP 357 HA -0.18 0.14 0.99 -0.75 4.63 4.82 3hidA1 ASP 357 HB2 -0.09 0.08 0.23 -0.04 2.71 2.90 3hidA1 ASP 357 HB3 -0.07 0.04 0.01 -0.04 2.70 2.64 3hidA1 THR 358 H -0.12 0.11 -0.05 -0.55 8.28 7.67 3hidA1 THR 358 HA -0.12 0.17 0.73 -0.75 4.39 4.42 3hidA1 THR 358 HB -0.06 -0.07 0.02 -0.04 4.32 4.17 3hidA1 THR 358 HG23 -0.04 0.07 -0.06 -0.04 1.22 1.14 3hidA1 THR 359 H -0.07 0.14 0.05 -0.55 8.28 7.85 3hidA1 THR 359 HA -0.17 0.04 0.31 -0.75 4.39 3.81 3hidA1 THR 359 HB -0.12 0.10 0.00 -0.04 4.32 4.26 3hidA1 THR 359 HG23 0.21 0.01 -0.12 -0.04 1.22 1.27 3hidA1 PRO 360 HA -0.14 0.04 0.52 -0.51 4.44 4.35 3hidA1 PRO 360 HB2 -0.25 0.07 -0.09 -0.04 2.28 1.96 3hidA1 PRO 360 HB3 -0.24 0.03 0.03 -0.04 2.02 1.80 3hidA1 PRO 360 HG2 -1.70 -0.03 -0.19 -0.04 2.03 0.07 3hidA1 PRO 360 HG3 -0.81 0.09 -0.09 -0.04 2.03 1.18 3hidA1 PRO 360 HD2 -1.82 0.02 0.11 -0.04 3.68 1.96 3hidA1 PRO 360 HD3 -0.41 0.13 0.10 -0.04 3.65 3.43 3hidA1 LEU 361 H -0.03 0.08 0.14 -0.55 8.37 8.02 3hidA1 LEU 361 HA 0.10 0.18 0.60 -0.75 4.35 4.48 3hidA1 LEU 361 HB2 0.03 -0.05 0.14 -0.04 1.64 1.71 3hidA1 LEU 361 HB3 0.06 -0.07 0.13 -0.04 1.64 1.72 3hidA1 LEU 361 HG 0.01 0.02 0.08 -0.04 1.64 1.71 3hidA1 LEU 361 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 3hidA1 LEU 361 HD23 0.05 0.03 0.01 -0.04 0.89 0.94 3hidA1 ALA 362 H 0.18 0.24 0.15 -0.55 8.40 8.42 3hidA1 ALA 362 HA 0.31 0.08 0.49 -0.75 4.34 4.46 3hidA1 ALA 362 HB3 0.23 0.04 0.09 -0.04 1.41 1.73 3hidA1 ALA 363 H 0.09 0.01 -0.27 -0.55 8.40 7.68 3hidA1 ALA 363 HA 0.07 0.09 0.33 -0.75 4.34 4.07 3hidA1 ALA 363 HB3 0.04 -0.01 0.02 -0.04 1.41 1.42 3hidA1 GLU 364 H 0.05 0.15 -0.38 -0.55 8.60 7.88 3hidA1 GLU 364 HA 0.03 0.12 0.70 -0.75 4.29 4.39 3hidA1 GLU 364 HB2 0.00 -0.08 0.04 -0.04 2.09 2.01 3hidA1 GLU 364 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.03 3hidA1 GLU 364 HG2 -0.02 0.28 -0.28 -0.04 2.34 2.27 3hidA1 GLU 364 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 3hidA1 GLY 365 H 0.07 0.47 0.01 -0.55 8.43 8.43 3hidA1 GLY 365 HA2 0.29 0.03 0.34 -0.51 4.01 4.16 3hidA1 GLY 365 HA3 0.15 0.14 0.55 -0.51 4.01 4.34 3hidA1 TRP 366 H 0.51 0.14 0.14 -0.55 7.97 8.21 3hidA1 TRP 366 HA 0.01 0.17 0.59 -0.75 4.62 4.64 3hidA1 TRP 366 HB2 0.03 0.01 0.07 -0.04 3.23 3.30 3hidA1 TRP 366 HB3 -0.01 -0.06 0.09 -0.04 3.23 3.21 3hidA1 TRP 366 HD1 0.11 -0.05 -0.05 -0.04 7.22 7.19 3hidA1 TRP 366 HE1 0.16 0.07 -0.13 -0.04 10.20 10.25 3hidA1 TRP 366 HE3 -0.01 -0.06 -0.04 -0.04 7.59 7.44 3hidA1 TRP 366 HZ2 0.21 0.07 -0.06 -0.04 7.44 7.62 3hidA1 TRP 366 HZ3 0.40 -0.09 -0.06 -0.04 7.13 7.34 3hidA1 TRP 366 HH2 0.35 -0.05 -0.04 -0.04 7.19 7.41 3hidA1 GLU 367 H 0.17 0.08 -0.14 -0.55 8.60 8.15 3hidA1 GLU 367 HA 0.09 -0.02 0.32 -0.75 4.29 3.92 3hidA1 GLU 367 HB2 0.09 -0.02 0.11 -0.04 2.09 2.23 3hidA1 GLU 367 HB3 0.06 0.07 0.07 -0.04 1.99 2.15 3hidA1 GLU 367 HG2 0.04 0.01 -0.01 -0.04 2.34 2.35 3hidA1 GLU 367 HG3 0.04 0.04 -0.12 -0.04 2.34 2.26 3hidA1 GLY 368 H 0.03 0.10 0.20 -0.55 8.43 8.22 3hidA1 GLY 368 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 3hidA1 GLY 368 HA3 0.02 0.05 0.27 -0.51 4.01 3.84 3hidA1 ILE 369 H 0.00 0.26 -0.29 -0.55 8.25 7.68 3hidA1 ILE 369 HA -0.05 0.19 0.51 -0.75 4.18 4.07 3hidA1 ILE 369 HB -0.11 -0.04 0.08 -0.04 1.89 1.77 3hidA1 ILE 369 HG12 -0.15 -0.02 -0.11 -0.04 1.49 1.16 3hidA1 ILE 369 HG13 -0.07 0.13 -0.13 -0.04 1.21 1.09 3hidA1 ILE 369 HG23 -0.46 -0.04 -0.31 -0.04 0.93 0.08 3hidA1 ILE 369 HD13 -0.47 -0.03 -0.01 -0.04 0.88 0.34 3hidA1 GLU 370 H -0.02 0.67 0.34 -0.55 8.60 9.04 3hidA1 GLU 370 HA -0.01 0.20 0.89 -0.75 4.29 4.62 3hidA1 GLU 370 HB2 0.00 -0.06 0.20 -0.04 2.09 2.19 3hidA1 GLU 370 HB3 0.01 0.03 0.04 -0.04 1.99 2.02 3hidA1 GLU 370 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 3hidA1 GLU 370 HG3 0.00 0.16 -0.08 -0.04 2.34 2.38 3hidA1 PRO 371 HA 0.02 0.11 0.66 -0.51 4.44 4.73 3hidA1 PRO 371 HB2 -0.79 -0.04 -0.11 -0.04 2.28 1.30 3hidA1 PRO 371 HB3 -0.03 -0.07 -0.08 -0.04 2.02 1.81 3hidA1 PRO 371 HG2 -0.03 -0.03 0.05 -0.04 2.03 1.97 3hidA1 PRO 371 HG3 0.10 0.19 0.00 -0.04 2.03 2.27 3hidA1 PRO 371 HD2 0.02 0.07 0.24 -0.04 3.68 3.96 3hidA1 PRO 371 HD3 -0.01 0.29 0.12 -0.04 3.65 4.02 3hidA1 ILE 372 H -0.07 0.67 0.34 -0.55 8.25 8.63 3hidA1 ILE 372 HA -0.09 0.16 0.83 -0.75 4.18 4.33 3hidA1 ILE 372 HB -0.03 -0.14 0.10 -0.04 1.89 1.78 3hidA1 ILE 372 HG12 -0.01 0.07 -0.12 -0.04 1.49 1.39 3hidA1 ILE 372 HG13 0.00 0.03 -0.30 -0.04 1.21 0.90 3hidA1 ILE 372 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.78 3hidA1 ILE 372 HD13 0.01 -0.01 -0.24 -0.04 0.88 0.59 3hidA1 TYR 373 H 0.05 0.22 0.09 -0.55 8.29 8.10 3hidA1 TYR 373 HA -0.01 0.26 1.04 -0.75 4.56 5.09 3hidA1 TYR 373 HB2 -0.05 -0.01 -0.03 -0.04 3.06 2.92 3hidA1 TYR 373 HB3 -0.14 0.06 -0.20 -0.04 2.98 2.66 3hidA1 TYR 373 HD2 -0.02 0.03 -0.38 -0.04 7.15 6.74 3hidA1 TYR 373 HE2 0.19 0.02 -0.13 -0.04 6.85 6.89 3hidA1 GLU 374 H 0.09 0.54 0.36 -0.55 8.60 9.04 3hidA1 GLU 374 HA 0.02 0.14 0.76 -0.75 4.29 4.46 3hidA1 GLU 374 HB2 0.02 -0.04 0.16 -0.04 2.09 2.20 3hidA1 GLU 374 HB3 0.01 0.06 -0.06 -0.04 1.99 1.96 3hidA1 GLU 374 HG2 0.01 0.04 0.07 -0.04 2.34 2.42 3hidA1 GLU 374 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.27 3hidA1 THR 375 H -0.02 0.22 0.10 -0.55 8.28 8.02 3hidA1 THR 375 HA -0.19 0.25 0.97 -0.75 4.39 4.66 3hidA1 THR 375 HB -0.06 -0.01 0.09 -0.04 4.32 4.30 3hidA1 THR 375 HG23 -0.14 0.00 -0.12 -0.04 1.22 0.93 3hidA1 MET 376 H -0.11 0.71 0.37 -0.55 8.47 8.89 3hidA1 MET 376 HA 0.01 0.17 0.89 -0.75 4.52 4.84 3hidA1 MET 376 HB2 0.10 -0.03 -0.09 -0.04 2.15 2.09 3hidA1 MET 376 HB3 0.11 0.07 0.00 -0.04 2.03 2.18 3hidA1 MET 376 HG2 0.05 0.04 -0.18 -0.04 2.63 2.51 3hidA1 MET 376 HG3 0.03 -0.08 -0.46 -0.04 2.56 2.02 3hidA1 MET 376 HE3 0.39 0.00 -0.18 -0.04 2.10 2.27 3hidA1 PRO 377 HA -0.02 0.11 0.62 -0.51 4.44 4.64 3hidA1 PRO 377 HB2 0.09 -0.00 0.08 -0.04 2.28 2.41 3hidA1 PRO 377 HB3 0.03 0.04 0.16 -0.04 2.02 2.21 3hidA1 PRO 377 HG2 0.05 0.00 0.11 -0.04 2.03 2.14 3hidA1 PRO 377 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 3hidA1 PRO 377 HD2 0.07 0.08 0.21 -0.04 3.68 4.00 3hidA1 PRO 377 HD3 0.03 0.14 0.23 -0.04 3.65 4.00 3hidA1 GLY 378 H -0.09 0.60 0.10 -0.55 8.43 8.50 3hidA1 GLY 378 HA2 -0.38 0.05 0.54 -0.51 4.01 3.71 3hidA1 GLY 378 HA3 -0.37 0.38 0.10 -0.51 4.01 3.62 3hidA1 TRP 379 H -0.86 0.26 0.09 -0.55 7.97 6.91 3hidA1 TRP 379 HA -0.00 0.09 0.86 -0.75 4.62 4.82 3hidA1 TRP 379 HB2 0.01 0.12 0.01 -0.04 3.23 3.33 3hidA1 TRP 379 HB3 0.00 -0.12 -0.12 -0.04 3.23 2.96 3hidA1 TRP 379 HD1 0.03 0.26 -0.03 -0.04 7.22 7.44 3hidA1 TRP 379 HE1 0.04 -0.06 -0.07 -0.04 10.20 10.06 3hidA1 TRP 379 HE3 -0.02 0.03 -0.53 -0.04 7.59 7.02 3hidA1 TRP 379 HZ2 -0.06 0.10 -0.03 -0.04 7.44 7.40 3hidA1 TRP 379 HZ3 -0.14 0.14 -0.12 -0.04 7.13 6.97 3hidA1 TRP 379 HH2 -0.63 0.02 -0.02 -0.04 7.19 6.52 3hidA1 SER 380 H 0.14 0.08 0.15 -0.55 8.46 8.28 3hidA1 SER 380 HA 0.03 0.15 0.79 -0.75 4.49 4.72 3hidA1 SER 380 HB2 0.03 0.03 0.06 -0.04 3.95 4.03 3hidA1 SER 380 HB3 0.02 0.05 0.04 -0.04 3.93 3.99 3hidA1 GLU 381 H 0.15 -0.05 0.10 -0.55 8.60 8.26 3hidA1 GLU 381 HA 0.10 0.09 0.55 -0.75 4.29 4.28 3hidA1 GLU 381 HB2 0.09 -0.10 0.09 -0.04 2.09 2.13 3hidA1 GLU 381 HB3 0.07 0.14 0.05 -0.04 1.99 2.21 3hidA1 GLU 381 HG2 0.07 -0.09 0.08 -0.04 2.34 2.36 3hidA1 GLU 381 HG3 0.05 0.03 0.05 -0.04 2.34 2.42 3hidA1 THR 382 H 0.12 0.12 0.16 -0.55 8.28 8.13 3hidA1 THR 382 HA 0.31 0.08 0.43 -0.75 4.39 4.46 3hidA1 THR 382 HB 0.24 -0.19 0.13 -0.04 4.32 4.46 3hidA1 THR 382 HG23 0.14 0.02 0.03 -0.04 1.22 1.36 3hidA1 THR 383 H 0.30 0.10 0.18 -0.55 8.28 8.31 3hidA1 THR 383 HA -0.01 0.22 0.82 -0.75 4.39 4.67 3hidA1 THR 383 HB -0.02 -0.00 0.00 -0.04 4.32 4.26 3hidA1 THR 383 HG23 -0.42 0.01 -0.05 -0.04 1.22 0.73 3hidA1 PHE 384 H 0.30 0.01 0.10 -0.55 8.34 8.20 3hidA1 PHE 384 HA 0.06 0.24 0.64 -0.75 4.62 4.79 3hidA1 PHE 384 HB2 0.08 0.00 0.19 -0.04 3.15 3.37 3hidA1 PHE 384 HB3 0.06 -0.00 0.07 -0.04 3.06 3.14 3hidA1 PHE 384 HD2 0.04 0.02 -0.01 -0.04 7.28 7.30 3hidA1 PHE 384 HE2 0.03 -0.03 0.05 -0.04 7.38 7.39 3hidA1 PHE 384 HZ 0.02 -0.02 0.03 -0.04 7.32 7.31 3hidA1 GLY 385 H -0.89 0.15 0.14 -0.55 8.43 7.29 3hidA1 GLY 385 HA2 -0.34 -0.02 0.26 -0.51 4.01 3.40 3hidA1 GLY 385 HA3 -0.09 0.10 0.47 -0.51 4.01 3.99 3hidA1 VAL 386 H -0.11 0.40 -0.28 -0.55 8.24 7.70 3hidA1 VAL 386 HA -0.05 0.06 0.58 -0.75 4.13 3.97 3hidA1 VAL 386 HB -0.05 0.05 0.03 -0.04 2.12 2.12 3hidA1 VAL 386 HG13 -0.05 -0.05 -0.28 -0.04 0.97 0.55 3hidA1 VAL 386 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.69 3hidA1 LYS 387 H -0.03 0.07 0.17 -0.55 8.42 8.08 3hidA1 LYS 387 HA -0.02 0.22 0.70 -0.75 4.32 4.46 3hidA1 LYS 387 HB2 -0.03 -0.03 0.02 -0.04 1.87 1.79 3hidA1 LYS 387 HB3 -0.02 0.05 0.17 -0.04 1.79 1.96 3hidA1 LYS 387 HG2 -0.05 0.11 0.00 -0.04 1.46 1.49 3hidA1 LYS 387 HG3 -0.07 -0.06 -0.53 -0.04 1.46 0.76 3hidA1 LYS 387 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.53 3hidA1 LYS 387 HD3 -0.03 0.04 0.03 -0.04 1.68 1.68 3hidA1 LYS 387 HE2 -0.04 -0.06 -0.09 -0.04 2.99 2.75 3hidA1 LYS 387 HE3 -0.06 0.07 -0.29 -0.04 2.99 2.67 3hidA1 GLU 388 H -0.01 0.06 0.09 -0.55 8.60 8.19 3hidA1 GLU 388 HA 0.02 0.25 0.88 -0.75 4.29 4.69 3hidA1 GLU 388 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.12 3hidA1 GLU 388 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.89 3hidA1 GLU 388 HG2 0.01 0.09 0.03 -0.04 2.34 2.43 3hidA1 GLU 388 HG3 -0.00 -0.02 -0.19 -0.04 2.34 2.08 3hidA1 HIS 389 H 0.12 0.24 0.07 -0.55 8.41 8.29 3hidA1 HIS 389 HA -0.03 0.08 0.17 -0.75 4.63 4.10 3hidA1 HIS 389 HB2 -0.01 0.06 0.06 -0.04 3.26 3.33 3hidA1 HIS 389 HB3 -0.01 -0.01 0.10 -0.04 3.20 3.24 3hidA1 HIS 389 HD2 -0.01 -0.00 -0.15 -0.04 6.97 6.76 3hidA1 HIS 389 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 3hidA1 SER 390 H 0.06 0.07 -0.19 -0.55 8.46 7.85 3hidA1 SER 390 HA -0.06 0.12 0.32 -0.75 4.49 4.11 3hidA1 SER 390 HB2 0.00 0.04 0.08 -0.04 3.95 4.02 3hidA1 SER 390 HB3 0.04 0.00 0.06 -0.04 3.93 3.99 3hidA1 LYS 391 H -0.04 0.32 -0.55 -0.55 8.42 7.60 3hidA1 LYS 391 HA -0.04 0.15 0.74 -0.75 4.32 4.42 3hidA1 LYS 391 HB2 -0.03 0.02 0.06 -0.04 1.87 1.88 3hidA1 LYS 391 HB3 -0.02 0.00 0.10 -0.04 1.79 1.82 3hidA1 LYS 391 HG2 -0.01 0.05 -0.07 -0.04 1.46 1.39 3hidA1 LYS 391 HG3 -0.01 -0.10 -0.15 -0.04 1.46 1.15 3hidA1 LYS 391 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.58 3hidA1 LYS 391 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 3hidA1 LYS 391 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 3hidA1 LYS 391 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 3hidA1 LEU 392 H -0.15 0.39 -0.20 -0.55 8.37 7.86 3hidA1 LEU 392 HA -0.14 0.11 0.58 -0.75 4.35 4.14 3hidA1 LEU 392 HB2 -0.29 0.10 0.05 -0.04 1.64 1.46 3hidA1 LEU 392 HB3 -0.27 -0.05 -0.08 -0.04 1.64 1.20 3hidA1 LEU 392 HG -0.14 0.01 -0.07 -0.04 1.64 1.40 3hidA1 LEU 392 HD13 -0.18 -0.01 -0.08 -0.04 0.93 0.62 3hidA1 LEU 392 HD23 -0.13 0.00 -0.05 -0.04 0.89 0.67 3hidA1 PRO 393 HA -0.06 0.09 0.46 -0.51 4.44 4.41 3hidA1 PRO 393 HB2 -0.21 -0.20 -0.06 -0.04 2.28 1.76 3hidA1 PRO 393 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 3hidA1 PRO 393 HG2 -0.18 0.09 -0.23 -0.04 2.03 1.68 3hidA1 PRO 393 HG3 -0.00 0.05 -0.23 -0.04 2.03 1.81 3hidA1 PRO 393 HD2 -0.33 -0.02 0.08 -0.04 3.68 3.36 3hidA1 PRO 393 HD3 -0.11 0.38 0.13 -0.04 3.65 4.00 3hidA1 GLN 394 H -0.03 0.17 0.17 -0.55 8.47 8.23 3hidA1 GLN 394 HA -0.08 0.13 0.22 -0.75 4.36 3.88 3hidA1 GLN 394 HB2 -0.02 0.08 0.14 -0.04 2.15 2.31 3hidA1 GLN 394 HB3 0.01 -0.02 0.12 -0.04 2.02 2.08 3hidA1 GLN 394 HG2 0.00 0.03 -0.00 -0.04 2.40 2.39 3hidA1 GLN 394 HG3 0.00 -0.02 -0.11 -0.04 2.39 2.22 3hidA1 GLN 394 HE21 -0.01 0.05 -0.04 -0.04 6.97 6.92 3hidA1 GLN 394 HE22 -0.00 -0.05 -0.02 -0.04 7.69 7.57 3hidA1 ALA 395 H 0.04 0.07 -0.20 -0.55 8.40 7.77 3hidA1 ALA 395 HA 0.10 0.08 0.37 -0.75 4.34 4.14 3hidA1 ALA 395 HB3 0.33 0.06 -0.12 -0.04 1.41 1.64 3hidA1 ALA 396 H -0.40 0.17 -0.42 -0.55 8.40 7.20 3hidA1 ALA 396 HA -1.22 0.08 0.52 -0.75 4.34 2.97 3hidA1 ALA 396 HB3 -1.35 0.04 -0.01 -0.04 1.41 0.04 3hidA1 LEU 397 H -0.23 0.54 -0.13 -0.55 8.37 7.99 3hidA1 LEU 397 HA -0.10 0.01 0.42 -0.75 4.35 3.93 3hidA1 LEU 397 HB2 -0.09 0.10 0.09 -0.04 1.64 1.70 3hidA1 LEU 397 HB3 -0.06 -0.03 -0.03 -0.04 1.64 1.48 3hidA1 LEU 397 HG -0.24 0.05 -0.16 -0.04 1.64 1.26 3hidA1 LEU 397 HD13 -0.16 0.00 -0.09 -0.04 0.93 0.65 3hidA1 LEU 397 HD23 -0.41 0.01 -0.03 -0.04 0.89 0.42 3hidA1 ASN 398 H -0.02 0.53 -0.29 -0.55 8.53 8.21 3hidA1 ASN 398 HA 0.03 0.02 0.41 -0.75 4.76 4.47 3hidA1 ASN 398 HB2 0.09 0.12 0.12 -0.04 2.88 3.17 3hidA1 ASN 398 HB3 0.07 -0.04 -0.00 -0.04 2.79 2.78 3hidA1 ASN 398 HD21 0.03 -0.05 -0.07 -0.04 7.03 6.90 3hidA1 ASN 398 HD22 0.06 0.00 -0.04 -0.04 7.74 7.72 3hidA1 TYR 399 H 0.17 0.42 -0.23 -0.55 8.29 8.10 3hidA1 TYR 399 HA 0.09 0.01 0.42 -0.75 4.56 4.32 3hidA1 TYR 399 HB2 0.32 0.12 0.14 -0.04 3.06 3.60 3hidA1 TYR 399 HB3 0.05 0.10 0.18 -0.04 2.98 3.26 3hidA1 TYR 399 HD2 0.17 0.00 -0.08 -0.04 7.15 7.20 3hidA1 TYR 399 HE2 0.16 -0.02 -0.06 -0.04 6.85 6.89 3hidA1 ILE 400 H 0.10 0.58 -0.17 -0.55 8.25 8.21 3hidA1 ILE 400 HA -0.03 -0.01 0.40 -0.75 4.18 3.79 3hidA1 ILE 400 HB 0.02 0.15 0.17 -0.04 1.89 2.19 3hidA1 ILE 400 HG12 0.07 -0.06 0.02 -0.04 1.49 1.48 3hidA1 ILE 400 HG13 0.10 0.05 0.05 -0.04 1.21 1.36 3hidA1 ILE 400 HG23 0.06 -0.01 -0.13 -0.04 0.93 0.80 3hidA1 ILE 400 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.72 3hidA1 GLN 401 H 0.02 0.64 -0.13 -0.55 8.47 8.46 3hidA1 GLN 401 HA 0.02 -0.01 0.42 -0.75 4.36 4.04 3hidA1 GLN 401 HB2 0.03 0.04 0.11 -0.04 2.15 2.29 3hidA1 GLN 401 HB3 0.02 0.08 0.14 -0.04 2.02 2.23 3hidA1 GLN 401 HG2 0.02 -0.02 -0.17 -0.04 2.40 2.19 3hidA1 GLN 401 HG3 0.02 -0.02 0.03 -0.04 2.39 2.37 3hidA1 GLN 401 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 3hidA1 GLN 401 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 3hidA1 ARG 402 H -0.01 0.56 -0.26 -0.55 8.46 8.20 3hidA1 ARG 402 HA -0.01 0.00 0.35 -0.75 4.34 3.93 3hidA1 ARG 402 HB2 0.01 0.06 0.10 -0.04 1.90 2.03 3hidA1 ARG 402 HB3 -0.05 0.09 0.11 -0.04 1.80 1.90 3hidA1 ARG 402 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.56 3hidA1 ARG 402 HG3 -0.03 -0.03 -0.14 -0.04 1.67 1.43 3hidA1 ARG 402 HD2 -0.00 -0.04 0.10 -0.04 3.22 3.23 3hidA1 ARG 402 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 3hidA1 VAL 403 H -0.14 0.54 -0.13 -0.55 8.24 7.96 3hidA1 VAL 403 HA -0.09 -0.01 0.50 -0.75 4.13 3.77 3hidA1 VAL 403 HB -0.16 0.13 0.12 -0.04 2.12 2.16 3hidA1 VAL 403 HG13 -0.23 -0.02 -0.16 -0.04 0.97 0.53 3hidA1 VAL 403 HG23 -0.37 0.03 -0.00 -0.04 0.95 0.56 3hidA1 GLU 404 H -0.01 0.50 -0.16 -0.55 8.60 8.39 3hidA1 GLU 404 HA 0.10 0.20 0.54 -0.75 4.29 4.38 3hidA1 GLU 404 HB2 0.03 0.16 0.15 -0.04 2.09 2.39 3hidA1 GLU 404 HB3 0.04 -0.05 -0.10 -0.04 1.99 1.85 3hidA1 GLU 404 HG2 0.10 0.01 0.15 -0.04 2.34 2.56 3hidA1 GLU 404 HG3 0.05 0.17 0.10 -0.04 2.34 2.61 3hidA1 GLU 405 H 0.01 0.54 -0.14 -0.55 8.60 8.46 3hidA1 GLU 405 HA 0.01 0.02 0.38 -0.75 4.29 3.95 3hidA1 GLU 405 HB2 -0.00 0.08 0.16 -0.04 2.09 2.29 3hidA1 GLU 405 HB3 0.00 -0.05 -0.01 -0.04 1.99 1.89 3hidA1 GLU 405 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 3hidA1 GLU 405 HG3 0.01 0.20 0.05 -0.04 2.34 2.57 3hidA1 LEU 406 H -0.00 0.50 -0.16 -0.55 8.37 8.15 3hidA1 LEU 406 HA -0.00 0.04 0.40 -0.75 4.35 4.03 3hidA1 LEU 406 HB2 -0.01 0.05 0.10 -0.04 1.64 1.74 3hidA1 LEU 406 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.54 3hidA1 LEU 406 HG -0.01 0.06 0.04 -0.04 1.64 1.69 3hidA1 LEU 406 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.74 3hidA1 LEU 406 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 3hidA1 THR 407 H 0.04 0.35 -0.31 -0.55 8.28 7.81 3hidA1 THR 407 HA 0.04 0.16 0.91 -0.75 4.39 4.75 3hidA1 THR 407 HB 0.19 -0.06 0.02 -0.04 4.32 4.43 3hidA1 THR 407 HG23 0.10 -0.03 -0.07 -0.04 1.22 1.18 3hidA1 GLY 408 H 0.03 0.45 -0.10 -0.55 8.43 8.26 3hidA1 GLY 408 HA2 0.00 0.01 0.31 -0.51 4.01 3.81 3hidA1 GLY 408 HA3 -0.01 0.05 0.53 -0.51 4.01 4.07 3hidA1 VAL 409 H 0.07 0.08 -0.23 -0.55 8.24 7.61 3hidA1 VAL 409 HA -0.09 0.28 0.77 -0.75 4.13 4.33 3hidA1 VAL 409 HB -0.17 -0.12 -0.11 -0.04 2.12 1.67 3hidA1 VAL 409 HG13 -0.61 0.03 -0.40 -0.04 0.97 -0.05 3hidA1 VAL 409 HG23 -0.20 0.07 -0.28 -0.04 0.95 0.50 3hidA1 PRO 410 HA 0.07 0.03 0.43 -0.51 4.44 4.46 3hidA1 PRO 410 HB2 0.04 -0.01 -0.16 -0.04 2.28 2.12 3hidA1 PRO 410 HB3 0.02 0.04 0.03 -0.04 2.02 2.07 3hidA1 PRO 410 HG2 0.00 -0.05 0.18 -0.04 2.03 2.12 3hidA1 PRO 410 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 3hidA1 PRO 410 HD2 -0.10 0.27 0.23 -0.04 3.68 4.03 3hidA1 PRO 410 HD3 -0.04 0.20 0.16 -0.04 3.65 3.93 3hidA1 ILE 411 H 0.10 0.18 0.12 -0.55 8.25 8.09 3hidA1 ILE 411 HA 0.21 0.10 0.84 -0.75 4.18 4.58 3hidA1 ILE 411 HB 0.08 -0.00 0.15 -0.04 1.89 2.08 3hidA1 ILE 411 HG12 0.10 -0.03 -0.07 -0.04 1.49 1.45 3hidA1 ILE 411 HG13 0.20 0.08 -0.15 -0.04 1.21 1.29 3hidA1 ILE 411 HG23 0.08 -0.03 -0.06 -0.04 0.93 0.88 3hidA1 ILE 411 HD13 -0.05 0.02 0.01 -0.04 0.88 0.82 3hidA1 ASP 412 H 0.12 0.47 0.25 -0.55 8.40 8.70 3hidA1 ASP 412 HA 0.04 0.09 0.62 -0.75 4.63 4.62 3hidA1 ASP 412 HB2 0.12 0.04 0.08 -0.04 2.71 2.91 3hidA1 ASP 412 HB3 0.05 0.13 0.12 -0.04 2.70 2.96 3hidA1 ILE 413 H 0.08 0.37 0.16 -0.55 8.25 8.31 3hidA1 ILE 413 HA 0.04 0.26 1.02 -0.75 4.18 4.74 3hidA1 ILE 413 HB 0.06 -0.10 0.09 -0.04 1.89 1.89 3hidA1 ILE 413 HG12 0.02 0.03 -0.04 -0.04 1.49 1.46 3hidA1 ILE 413 HG13 0.04 -0.06 -0.46 -0.04 1.21 0.69 3hidA1 ILE 413 HG23 0.03 0.00 -0.18 -0.04 0.93 0.74 3hidA1 ILE 413 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.77 3hidA1 ILE 414 H 0.04 0.60 0.31 -0.55 8.25 8.66 3hidA1 ILE 414 HA 0.06 0.19 1.01 -0.75 4.18 4.69 3hidA1 ILE 414 HB 0.06 -0.03 0.10 -0.04 1.89 1.97 3hidA1 ILE 414 HG12 0.07 0.02 -0.07 -0.04 1.49 1.46 3hidA1 ILE 414 HG13 0.07 -0.05 -0.38 -0.04 1.21 0.81 3hidA1 ILE 414 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 3hidA1 ILE 414 HD13 0.15 0.00 -0.08 -0.04 0.88 0.91 3hidA1 SER 415 H 0.06 0.75 0.36 -0.55 8.46 9.08 3hidA1 SER 415 HA 0.03 0.28 1.14 -0.75 4.49 5.19 3hidA1 SER 415 HB2 0.04 0.02 -0.01 -0.04 3.95 3.96 3hidA1 SER 415 HB3 0.05 -0.10 0.25 -0.04 3.93 4.08 3hidA1 THR 416 H 0.01 0.74 0.25 -0.55 8.28 8.73 3hidA1 THR 416 HA 0.09 -0.09 0.83 -0.75 4.39 4.47 3hidA1 THR 416 HB -0.00 -0.00 0.08 -0.04 4.32 4.35 3hidA1 THR 416 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.93 3hidA1 GLY 417 H 0.05 0.40 0.18 -0.55 8.43 8.51 3hidA1 GLY 417 HA2 0.20 0.07 0.32 -0.51 4.01 4.09 3hidA1 GLY 417 HA3 0.05 0.04 0.53 -0.51 4.01 4.12 3hidA1 PRO 418 HA 0.06 0.10 0.38 -0.51 4.44 4.47 3hidA1 PRO 418 HB2 0.06 0.01 -0.08 -0.04 2.28 2.22 3hidA1 PRO 418 HB3 0.07 0.07 0.06 -0.04 2.02 2.17 3hidA1 PRO 418 HG2 0.10 -0.01 0.05 -0.04 2.03 2.12 3hidA1 PRO 418 HG3 0.10 0.11 0.05 -0.04 2.03 2.25 3hidA1 PRO 418 HD2 0.22 0.10 0.24 -0.04 3.68 4.21 3hidA1 PRO 418 HD3 0.18 0.17 0.17 -0.04 3.65 4.13 3hidA1 ASP 419 H 0.04 0.04 -0.19 -0.55 8.40 7.74 3hidA1 ASP 419 HA 0.02 0.23 0.56 -0.75 4.63 4.69 3hidA1 ASP 419 HB2 0.02 0.04 0.03 -0.04 2.71 2.76 3hidA1 ASP 419 HB3 -0.00 -0.04 -0.02 -0.04 2.70 2.59 3hidA1 ARG 420 H 0.01 0.54 0.37 -0.55 8.46 8.83 3hidA1 ARG 420 HA 0.01 0.11 0.41 -0.75 4.34 4.11 3hidA1 ARG 420 HB2 0.01 0.04 0.18 -0.04 1.90 2.09 3hidA1 ARG 420 HB3 0.00 -0.12 0.15 -0.04 1.80 1.79 3hidA1 ARG 420 HG2 0.00 0.03 -0.09 -0.04 1.67 1.57 3hidA1 ARG 420 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 3hidA1 ARG 420 HD2 -0.00 -0.08 -0.01 -0.04 3.22 3.08 3hidA1 ARG 420 HD3 -0.00 0.07 -0.03 -0.04 3.22 3.22 3hidA1 ASP 421 H -0.01 -0.05 -0.30 -0.55 8.40 7.50 3hidA1 ASP 421 HA -0.01 0.24 0.59 -0.75 4.63 4.70 3hidA1 ASP 421 HB2 -0.02 0.06 0.14 -0.04 2.71 2.85 3hidA1 ASP 421 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 3hidA1 GLU 422 H -0.02 0.40 -0.46 -0.55 8.60 7.98 3hidA1 GLU 422 HA -0.07 0.16 0.51 -0.75 4.29 4.14 3hidA1 GLU 422 HB2 -0.03 0.15 -0.01 -0.04 2.09 2.17 3hidA1 GLU 422 HB3 -0.10 -0.10 -0.09 -0.04 1.99 1.66 3hidA1 GLU 422 HG2 -0.19 0.08 -0.14 -0.04 2.34 2.05 3hidA1 GLU 422 HG3 -0.07 -0.09 -0.18 -0.04 2.34 1.97 3hidA1 THR 423 H -0.02 0.57 -0.10 -0.55 8.28 8.18 3hidA1 THR 423 HA 0.01 0.16 0.98 -0.75 4.39 4.79 3hidA1 THR 423 HB 0.01 0.02 -0.13 -0.04 4.32 4.18 3hidA1 THR 423 HG23 0.02 -0.04 -0.17 -0.04 1.22 1.00 3hidA1 MET 424 H 0.02 0.65 0.28 -0.55 8.47 8.87 3hidA1 MET 424 HA 0.01 0.19 0.79 -0.75 4.52 4.77 3hidA1 MET 424 HB2 0.05 -0.05 0.12 -0.04 2.15 2.23 3hidA1 MET 424 HB3 0.04 -0.01 -0.07 -0.04 2.03 1.96 3hidA1 MET 424 HG2 0.03 0.14 -0.23 -0.04 2.63 2.53 3hidA1 MET 424 HG3 0.01 0.06 -0.48 -0.04 2.56 2.11 3hidA1 MET 424 HE3 0.01 0.01 -0.25 -0.04 2.10 1.82 3hidA1 ILE 425 H 0.01 0.24 -0.00 -0.55 8.25 7.95 3hidA1 ILE 425 HA 0.01 0.12 0.87 -0.75 4.18 4.43 3hidA1 ILE 425 HB 0.00 0.01 0.13 -0.04 1.89 1.99 3hidA1 ILE 425 HG12 0.02 0.00 -0.08 -0.04 1.49 1.39 3hidA1 ILE 425 HG13 0.01 -0.06 -0.14 -0.04 1.21 0.98 3hidA1 ILE 425 HG23 0.01 0.00 -0.25 -0.04 0.93 0.64 3hidA1 ILE 425 HD13 0.02 0.01 -0.06 -0.04 0.88 0.80 3hidA1 LEU 426 H -0.00 0.50 0.22 -0.55 8.37 8.55 3hidA1 LEU 426 HA -0.05 0.03 0.62 -0.75 4.35 4.20 3hidA1 LEU 426 HB2 -0.03 0.10 0.10 -0.04 1.64 1.77 3hidA1 LEU 426 HB3 -0.11 -0.05 0.04 -0.04 1.64 1.48 3hidA1 LEU 426 HG -0.02 0.04 -0.13 -0.04 1.64 1.49 3hidA1 LEU 426 HD13 -0.11 0.04 -0.05 -0.04 0.93 0.77 3hidA1 LEU 426 HD23 -0.15 -0.03 -0.11 -0.04 0.89 0.56 3hidA1 ARG 427 H -0.00 0.49 0.13 -0.55 8.46 8.52 3hidA1 ARG 427 HA -0.01 0.13 0.66 -0.75 4.34 4.37 3hidA1 ARG 427 HB2 0.00 0.02 -0.09 -0.04 1.90 1.78 3hidA1 ARG 427 HB3 0.02 -0.05 0.04 -0.04 1.80 1.77 3hidA1 ARG 427 HG2 -0.01 0.09 -0.34 -0.04 1.67 1.37 3hidA1 ARG 427 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 3hidA1 ARG 427 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 3hidA1 ARG 427 HD3 0.07 -0.01 -0.09 -0.04 3.22 3.15 3hidA1 ASP 428 H -0.01 0.16 0.02 -0.55 8.40 8.02 3hidA1 ASP 428 HA -0.02 0.14 0.52 -0.75 4.63 4.52 3hidA1 ASP 428 HB2 0.02 0.04 0.03 -0.04 2.71 2.76 3hidA1 ASP 428 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 3hidA1 PRO 429 HA -0.75 0.14 0.23 -0.51 4.44 3.55 3hidA1 PRO 429 HB2 -0.98 0.05 -0.12 -0.04 2.28 1.19 3hidA1 PRO 429 HB3 -1.39 0.01 -0.02 -0.04 2.02 0.57 3hidA1 PRO 429 HG2 -0.33 0.03 -0.00 -0.04 2.03 1.68 3hidA1 PRO 429 HG3 -0.23 -0.01 -0.02 -0.04 2.03 1.73 3hidA1 PRO 429 HD2 -0.04 0.05 0.20 -0.04 3.68 3.84 3hidA1 PRO 429 HD3 -0.12 0.30 0.23 -0.04 3.65 4.01 3hidA1 PHE 430 H 0.05 -0.00 -0.46 -0.55 8.34 7.37 3hidA1 PHE 430 HA -0.09 0.28 0.49 -0.75 4.62 4.54 3hidA1 PHE 430 HB2 -0.07 -0.05 -0.01 -0.04 3.15 2.98 3hidA1 PHE 430 HB3 -0.05 -0.02 0.03 -0.04 3.06 2.99 3hidA1 PHE 430 HD2 -0.05 0.02 -0.01 -0.04 7.28 7.19 3hidA1 PHE 430 HE2 -0.03 -0.01 -0.12 -0.04 7.38 7.18 3hidA1 PHE 430 HZ -0.02 -0.07 -0.09 -0.04 7.32 7.11 3hidA1 ASP 431 H -0.02 0.35 -0.35 -0.55 8.40 7.83 3hidA1 ASP 431 HA 0.04 -0.03 0.28 -0.75 4.63 4.16 3hidA1 ASP 431 HB2 -0.00 0.10 0.04 -0.04 2.71 2.81 3hidA1 ASP 431 HB3 0.02 -0.05 -0.08 -0.04 2.70 2.54 3hidA1 ALA 432 H 0.03 0.11 0.04 -0.55 8.40 8.02 3hidA1 ALA 432 HA 0.04 0.16 0.36 -0.75 4.34 4.14 3hidA1 ALA 432 HB3 0.02 0.08 0.07 -0.04 1.41 1.54