============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 4 0.840 6.284 17.717 -37.160 -99.200 -91.000 PHE 26 1.000 -25.123 17.576 -36.671 -99.200 -91.000 TYR 30 0.840 -28.895 14.752 -45.258 -99.200 -91.000 PHE 32 1.000 -33.389 12.966 -49.165 -99.200 -91.000 TYR 37 0.840 -41.884 11.991 -41.789 -99.200 -91.000 PHE 41 1.000 -45.186 -4.308 -31.484 -99.200 -91.000 HIS 47 0.900 -34.702 -16.065 -23.144 -99.200 -91.000 TYR 70 0.840 -39.430 -14.378 -39.660 -99.200 -91.000 HIS 71 0.900 -42.578 -14.581 -42.082 -99.200 -91.000 PHE 79 1.000 -28.502 -8.093 -40.797 -99.200 -91.000 TYR 97 0.840 -38.577 -2.868 -22.644 -99.200 -91.000 TYR 123 0.840 -44.064 -10.336 -26.486 -99.200 -91.000 PHE 130 1.000 -33.717 -9.764 -16.475 -99.200 -91.000 HIS 144 0.900 -27.640 -15.076 -28.892 -99.200 -91.000 HIS 150 0.900 -19.762 -13.149 -26.657 -99.200 -91.000 HIS 154 0.900 -5.212 -18.841 -18.216 -99.200 -91.000 TYR 157 0.840 5.291 -12.362 -19.088 -99.200 -91.000 PHE 164 1.000 0.219 -13.550 -6.681 -99.200 -91.000 TYR 175 0.840 -9.976 -3.228 -7.395 -99.200 -91.000 HIS 178 0.900 -20.902 2.818 -13.195 -99.200 -91.000 HIS 182 0.900 -22.265 4.200 -26.165 -99.200 -91.000 PHE 184 1.000 -25.432 8.403 -29.210 -99.200 -91.000 TYR 193 0.840 -31.462 9.115 -50.748 -99.200 -91.000 TYR 194 0.840 -34.319 1.717 -54.345 -99.200 -91.000 HIS 210 0.900 -16.192 2.389 -46.657 -99.200 -91.000 TYR 211 0.840 -21.118 -3.336 -39.180 -99.200 -91.000 PHE 238 1.000 -18.789 10.812 -27.308 -99.200 -91.000 HIS 249 0.900 -35.121 -2.108 -37.832 -99.200 -91.000 TYR 255 0.840 -36.057 -5.232 -51.753 -99.200 -91.000 HIS 256 0.900 -40.541 -5.426 -49.085 -99.200 -91.000 HIS 278 0.900 -19.320 -5.677 -22.906 -99.200 -91.000 HIS 283 0.900 -13.838 -11.858 -7.934 -99.200 -91.000 PHE 302 1.000 -16.272 -14.501 -13.252 -99.200 -91.000 TYR 308 0.840 -29.439 -9.466 -29.724 -99.200 -91.000 TYR 311 0.840 -17.294 -2.970 -31.599 -99.200 -91.000 HIS 322 0.900 -4.849 -2.786 -23.267 -99.200 -91.000 TYR 327 0.840 1.432 0.563 -13.474 -99.200 -91.000 PHE 338 1.000 -16.238 -9.479 -21.002 -99.200 -91.000 TYR 340 0.840 -24.184 -14.319 -26.209 -99.200 -91.000 PHE 349 1.000 -19.867 4.974 -22.831 -99.200 -91.000 PHE 352 1.000 -13.476 -1.295 -28.604 -99.200 -91.000 HIS 361 0.900 -4.531 -0.334 -14.772 -99.200 -91.000 HIS 385 0.900 4.282 -1.352 -19.875 -99.200 -91.000 TYR 420 0.840 1.171 14.564 -5.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hrdA1 GLY 2 HA2 -0.04 -0.10 0.17 -0.51 4.01 3.52 3hrdA1 GLY 2 HA3 -0.03 -0.03 0.18 -0.51 4.01 3.63 3hrdA1 LYS 3 H -0.11 0.05 0.03 -0.55 8.42 7.84 3hrdA1 LYS 3 HA -0.22 -0.07 0.38 -0.75 4.32 3.65 3hrdA1 LYS 3 HB2 -0.53 0.21 -0.03 -0.04 1.87 1.48 3hrdA1 LYS 3 HB3 -0.77 -0.04 -0.04 -0.04 1.79 0.90 3hrdA1 LYS 3 HG2 -0.13 -0.00 -0.00 -0.04 1.46 1.28 3hrdA1 LYS 3 HG3 -0.11 -0.04 -0.17 -0.04 1.46 1.10 3hrdA1 LYS 3 HD2 0.04 0.02 -0.09 -0.04 1.69 1.62 3hrdA1 LYS 3 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 3hrdA1 LYS 3 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 3hrdA1 LYS 3 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 3hrdA1 ASP 4 H -0.18 0.08 0.04 -0.55 8.40 7.80 3hrdA1 ASP 4 HA -0.11 0.19 0.53 -0.75 4.63 4.48 3hrdA1 ASP 4 HB2 -0.06 0.00 0.05 -0.04 2.71 2.66 3hrdA1 ASP 4 HB3 -0.07 -0.06 0.18 -0.04 2.70 2.71 3hrdA1 TYR 5 H -0.09 0.40 0.18 -0.55 8.29 8.22 3hrdA1 TYR 5 HA 0.00 0.02 0.54 -0.75 4.56 4.36 3hrdA1 TYR 5 HB2 0.00 0.26 0.09 -0.04 3.06 3.36 3hrdA1 TYR 5 HB3 0.00 -0.35 0.09 -0.04 2.98 2.68 3hrdA1 TYR 5 HD2 0.00 0.03 -0.01 -0.04 7.15 7.14 3hrdA1 TYR 5 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 3hrdA1 GLN 6 H 0.14 0.08 0.19 -0.55 8.47 8.33 3hrdA1 GLN 6 HA 0.05 0.14 0.45 -0.75 4.36 4.24 3hrdA1 GLN 6 HB2 0.04 0.05 0.13 -0.04 2.15 2.33 3hrdA1 GLN 6 HB3 0.06 -0.10 0.20 -0.04 2.02 2.13 3hrdA1 GLN 6 HG2 0.03 -0.00 -0.34 -0.04 2.40 2.05 3hrdA1 GLN 6 HG3 0.02 0.04 -0.02 -0.04 2.39 2.39 3hrdA1 GLN 6 HE21 0.01 0.00 -0.01 -0.04 6.97 6.94 3hrdA1 GLN 6 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 3hrdA1 VAL 7 H 0.06 -0.18 0.04 -0.55 8.24 7.61 3hrdA1 VAL 7 HA 0.03 0.29 0.85 -0.75 4.13 4.55 3hrdA1 VAL 7 HB 0.00 -0.01 0.02 -0.04 2.12 2.10 3hrdA1 VAL 7 HG13 0.01 0.00 -0.19 -0.04 0.97 0.76 3hrdA1 VAL 7 HG23 -0.00 -0.02 -0.04 -0.04 0.95 0.85 3hrdA1 LEU 8 H 0.00 -0.15 0.08 -0.55 8.37 7.76 3hrdA1 LEU 8 HA -0.08 0.04 0.41 -0.75 4.35 3.96 3hrdA1 LEU 8 HB2 -0.33 -0.09 0.17 -0.04 1.64 1.34 3hrdA1 LEU 8 HB3 -0.56 0.10 0.01 -0.04 1.64 1.15 3hrdA1 LEU 8 HG -0.23 -0.00 0.07 -0.04 1.64 1.44 3hrdA1 LEU 8 HD13 -0.16 0.00 0.04 -0.04 0.93 0.77 3hrdA1 LEU 8 HD23 -0.70 0.02 0.01 -0.04 0.89 0.17 3hrdA1 GLY 9 H -0.04 0.10 0.16 -0.55 8.43 8.10 3hrdA1 GLY 9 HA2 0.01 -0.02 0.37 -0.51 4.01 3.85 3hrdA1 GLY 9 HA3 0.05 0.17 0.58 -0.51 4.01 4.30 3hrdA1 LYS 10 H 0.02 0.41 -0.52 -0.55 8.42 7.78 3hrdA1 LYS 10 HA 0.02 0.06 0.45 -0.75 4.32 4.09 3hrdA1 LYS 10 HB2 0.01 0.11 0.10 -0.04 1.87 2.06 3hrdA1 LYS 10 HB3 0.01 -0.07 -0.05 -0.04 1.79 1.65 3hrdA1 LYS 10 HG2 0.03 -0.03 -0.05 -0.04 1.46 1.36 3hrdA1 LYS 10 HG3 0.04 0.11 -0.18 -0.04 1.46 1.39 3hrdA1 LYS 10 HD2 0.02 -0.02 0.07 -0.04 1.69 1.72 3hrdA1 LYS 10 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 3hrdA1 LYS 10 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.88 3hrdA1 LYS 10 HE3 0.04 0.11 -0.11 -0.04 2.99 2.99 3hrdA1 ASN 11 H 0.01 0.15 0.10 -0.55 8.53 8.24 3hrdA1 ASN 11 HA 0.01 0.12 0.50 -0.75 4.76 4.64 3hrdA1 ASN 11 HB2 0.01 -0.02 0.20 -0.04 2.88 3.03 3hrdA1 ASN 11 HB3 0.01 -0.00 0.13 -0.04 2.79 2.88 3hrdA1 ASN 11 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 3hrdA1 ASN 11 HD22 0.01 -0.02 0.05 -0.04 7.74 7.75 3hrdA1 LYS 12 H 0.00 0.56 -0.19 -0.55 8.42 8.25 3hrdA1 LYS 12 HA 0.01 0.02 0.41 -0.75 4.32 4.00 3hrdA1 LYS 12 HB2 -0.00 -0.00 0.03 -0.04 1.87 1.85 3hrdA1 LYS 12 HB3 0.00 0.05 -0.06 -0.04 1.79 1.75 3hrdA1 LYS 12 HG2 0.00 0.02 -0.11 -0.04 1.46 1.33 3hrdA1 LYS 12 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 3hrdA1 LYS 12 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 3hrdA1 LYS 12 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 3hrdA1 LYS 12 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3hrdA1 LYS 12 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 3hrdA1 VAL 13 H 0.00 0.10 0.15 -0.55 8.24 7.94 3hrdA1 VAL 13 HA 0.01 0.03 0.44 -0.75 4.13 3.86 3hrdA1 VAL 13 HB 0.00 -0.01 0.12 -0.04 2.12 2.19 3hrdA1 VAL 13 HG13 0.01 0.03 -0.09 -0.04 0.97 0.87 3hrdA1 VAL 13 HG23 0.01 0.02 0.07 -0.04 0.95 1.00 3hrdA1 LYS 14 H 0.01 0.09 0.20 -0.55 8.42 8.16 3hrdA1 LYS 14 HA 0.00 0.13 0.41 -0.75 4.32 4.10 3hrdA1 LYS 14 HB2 0.01 -0.08 0.15 -0.04 1.87 1.92 3hrdA1 LYS 14 HB3 0.00 -0.08 0.08 -0.04 1.79 1.75 3hrdA1 LYS 14 HG2 0.00 0.06 0.07 -0.04 1.46 1.55 3hrdA1 LYS 14 HG3 0.01 0.10 0.13 -0.04 1.46 1.66 3hrdA1 LYS 14 HD2 0.01 0.07 0.03 -0.04 1.69 1.76 3hrdA1 LYS 14 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 3hrdA1 LYS 14 HE2 0.00 -0.10 0.00 -0.04 2.99 2.85 3hrdA1 LYS 14 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 3hrdA1 VAL 15 H -0.00 0.19 0.18 -0.55 8.24 8.06 3hrdA1 VAL 15 HA -0.00 0.16 0.38 -0.75 4.13 3.91 3hrdA1 VAL 15 HB -0.01 0.04 0.14 -0.04 2.12 2.25 3hrdA1 VAL 15 HG13 -0.00 0.02 0.08 -0.04 0.97 1.03 3hrdA1 VAL 15 HG23 -0.01 -0.00 -0.08 -0.04 0.95 0.81 3hrdA1 ASP 16 H -0.00 -0.01 -0.50 -0.55 8.40 7.34 3hrdA1 ASP 16 HA -0.01 0.25 0.95 -0.75 4.63 5.06 3hrdA1 ASP 16 HB2 -0.03 0.00 0.12 -0.04 2.71 2.76 3hrdA1 ASP 16 HB3 -0.02 0.06 -0.08 -0.04 2.70 2.62 3hrdA1 SER 17 H 0.00 0.41 -0.14 -0.55 8.46 8.19 3hrdA1 SER 17 HA 0.02 0.11 0.52 -0.75 4.49 4.38 3hrdA1 SER 17 HB2 0.01 0.15 0.13 -0.04 3.95 4.19 3hrdA1 SER 17 HB3 0.01 0.06 0.01 -0.04 3.93 3.97 3hrdA1 LEU 18 H 0.00 0.20 -0.19 -0.55 8.37 7.84 3hrdA1 LEU 18 HA 0.01 0.11 0.35 -0.75 4.35 4.06 3hrdA1 LEU 18 HB2 0.00 0.06 0.05 -0.04 1.64 1.71 3hrdA1 LEU 18 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.62 3hrdA1 LEU 18 HG -0.00 -0.01 -0.26 -0.04 1.64 1.32 3hrdA1 LEU 18 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 3hrdA1 LEU 18 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.82 3hrdA1 GLU 19 H -0.01 0.17 -0.23 -0.55 8.60 7.99 3hrdA1 GLU 19 HA -0.00 0.09 0.34 -0.75 4.29 3.97 3hrdA1 GLU 19 HB2 -0.03 0.08 -0.04 -0.04 2.09 2.05 3hrdA1 GLU 19 HB3 -0.03 -0.01 -0.04 -0.04 1.99 1.88 3hrdA1 GLU 19 HG2 -0.03 0.06 -0.02 -0.04 2.34 2.31 3hrdA1 GLU 19 HG3 -0.02 -0.00 -0.01 -0.04 2.34 2.27 3hrdA1 LYS 20 H 0.02 0.22 -0.41 -0.55 8.42 7.68 3hrdA1 LYS 20 HA 0.09 0.07 0.52 -0.75 4.32 4.24 3hrdA1 LYS 20 HB2 0.05 0.10 0.15 -0.04 1.87 2.13 3hrdA1 LYS 20 HB3 0.10 0.01 0.02 -0.04 1.79 1.88 3hrdA1 LYS 20 HG2 0.08 -0.03 -0.04 -0.04 1.46 1.44 3hrdA1 LYS 20 HG3 0.01 0.13 0.07 -0.04 1.46 1.63 3hrdA1 LYS 20 HD2 0.04 -0.05 -0.07 -0.04 1.69 1.57 3hrdA1 LYS 20 HD3 0.11 0.00 -0.04 -0.04 1.68 1.71 3hrdA1 LYS 20 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.84 3hrdA1 LYS 20 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.91 3hrdA1 VAL 21 H 0.03 0.50 -0.02 -0.55 8.24 8.19 3hrdA1 VAL 21 HA 0.03 0.12 0.57 -0.75 4.13 4.10 3hrdA1 VAL 21 HB 0.02 -0.01 0.09 -0.04 2.12 2.18 3hrdA1 VAL 21 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 3hrdA1 VAL 21 HG23 0.01 0.02 0.00 -0.04 0.95 0.95 3hrdA1 MET 22 H 0.02 0.22 -0.29 -0.55 8.47 7.87 3hrdA1 MET 22 HA 0.01 0.16 0.67 -0.75 4.52 4.60 3hrdA1 MET 22 HB2 0.00 -0.09 0.07 -0.04 2.15 2.09 3hrdA1 MET 22 HB3 0.00 -0.01 0.07 -0.04 2.03 2.06 3hrdA1 MET 22 HG2 0.01 0.21 0.05 -0.04 2.63 2.85 3hrdA1 MET 22 HG3 0.00 -0.07 -0.04 -0.04 2.56 2.41 3hrdA1 MET 22 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 3hrdA1 GLY 23 H 0.03 0.20 -0.31 -0.55 8.43 7.81 3hrdA1 GLY 23 HA2 0.05 0.04 0.30 -0.51 4.01 3.89 3hrdA1 GLY 23 HA3 0.02 0.11 0.47 -0.51 4.01 4.10 3hrdA1 THR 24 H 0.01 0.10 -0.11 -0.55 8.28 7.73 3hrdA1 THR 24 HA -0.02 0.21 0.68 -0.75 4.39 4.51 3hrdA1 THR 24 HB -0.03 -0.01 0.02 -0.04 4.32 4.25 3hrdA1 THR 24 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 3hrdA1 ALA 25 H 0.01 0.36 -0.02 -0.55 8.40 8.20 3hrdA1 ALA 25 HA -0.09 -0.03 0.34 -0.75 4.34 3.81 3hrdA1 ALA 25 HB3 -0.07 -0.05 -0.21 -0.04 1.41 1.04 3hrdA1 LYS 26 H -0.14 0.07 0.15 -0.55 8.42 7.94 3hrdA1 LYS 26 HA -0.00 0.23 0.98 -0.75 4.32 4.77 3hrdA1 LYS 26 HB2 -0.29 -0.10 0.11 -0.04 1.87 1.55 3hrdA1 LYS 26 HB3 -0.43 0.05 -0.15 -0.04 1.79 1.22 3hrdA1 LYS 26 HG2 -0.17 0.08 -0.10 -0.04 1.46 1.23 3hrdA1 LYS 26 HG3 -0.19 0.14 -0.05 -0.04 1.46 1.32 3hrdA1 LYS 26 HD2 -0.56 -0.09 -0.04 -0.04 1.69 0.96 3hrdA1 LYS 26 HD3 -0.72 0.03 -0.18 -0.04 1.68 0.77 3hrdA1 LYS 26 HE2 -0.19 -0.02 -0.00 -0.04 2.99 2.74 3hrdA1 LYS 26 HE3 -0.28 -0.05 0.01 -0.04 2.99 2.62 3hrdA1 PHE 27 H 0.34 0.20 0.09 -0.55 8.34 8.42 3hrdA1 PHE 27 HA 0.08 0.35 0.65 -0.75 4.62 4.95 3hrdA1 PHE 27 HB2 0.04 0.00 0.04 -0.04 3.15 3.20 3hrdA1 PHE 27 HB3 0.04 -0.06 0.09 -0.04 3.06 3.09 3hrdA1 PHE 27 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.16 3hrdA1 PHE 27 HE2 0.01 0.02 -0.35 -0.04 7.38 7.02 3hrdA1 PHE 27 HZ 0.01 -0.00 -0.16 -0.04 7.32 7.13 3hrdA1 ALA 28 H 0.18 0.18 0.04 -0.55 8.40 8.25 3hrdA1 ALA 28 HA 0.17 0.08 0.18 -0.75 4.34 4.02 3hrdA1 ALA 28 HB3 0.05 -0.03 -0.15 -0.04 1.41 1.24 3hrdA1 ALA 29 H 0.16 0.06 -0.26 -0.55 8.40 7.81 3hrdA1 ALA 29 HA 0.12 0.11 0.34 -0.75 4.34 4.16 3hrdA1 ALA 29 HB3 0.09 0.00 0.03 -0.04 1.41 1.49 3hrdA1 ASP 30 H 0.20 0.51 -0.50 -0.55 8.40 8.06 3hrdA1 ASP 30 HA 0.04 0.11 0.52 -0.75 4.63 4.55 3hrdA1 ASP 30 HB2 0.01 0.01 0.03 -0.04 2.71 2.72 3hrdA1 ASP 30 HB3 -0.03 0.04 0.12 -0.04 2.70 2.79 3hrdA1 TYR 31 H 0.26 0.39 -0.37 -0.55 8.29 8.02 3hrdA1 TYR 31 HA -0.20 0.09 0.69 -0.75 4.56 4.39 3hrdA1 TYR 31 HB2 0.02 0.15 0.05 -0.04 3.06 3.23 3hrdA1 TYR 31 HB3 -0.22 -0.03 -0.15 -0.04 2.98 2.54 3hrdA1 TYR 31 HD2 -0.01 0.08 -0.15 -0.04 7.15 7.04 3hrdA1 TYR 31 HE2 0.04 0.00 -0.21 -0.04 6.85 6.64 3hrdA1 SER 32 H -0.46 0.27 0.16 -0.55 8.46 7.89 3hrdA1 SER 32 HA -0.15 0.12 0.68 -0.75 4.49 4.39 3hrdA1 SER 32 HB2 -0.15 -0.02 -0.02 -0.04 3.95 3.72 3hrdA1 SER 32 HB3 -0.07 0.01 -0.02 -0.04 3.93 3.81 3hrdA1 PHE 33 H 0.00 0.23 0.13 -0.55 8.34 8.14 3hrdA1 PHE 33 HA -0.06 0.21 0.88 -0.75 4.62 4.90 3hrdA1 PHE 33 HB2 -0.10 -0.02 -0.06 -0.04 3.15 2.94 3hrdA1 PHE 33 HB3 -0.13 0.11 0.05 -0.04 3.06 3.05 3hrdA1 PHE 33 HD2 -0.13 0.01 -0.13 -0.04 7.28 6.99 3hrdA1 PHE 33 HE2 -0.09 -0.02 -0.17 -0.04 7.38 7.06 3hrdA1 PHE 33 HZ 0.01 -0.04 -0.14 -0.04 7.32 7.11 3hrdA1 PRO 34 HA 0.04 0.02 0.55 -0.51 4.44 4.54 3hrdA1 PRO 34 HB2 0.04 0.06 0.09 -0.04 2.28 2.42 3hrdA1 PRO 34 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 3hrdA1 PRO 34 HG2 0.04 0.04 0.09 -0.04 2.03 2.16 3hrdA1 PRO 34 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 3hrdA1 PRO 34 HD2 0.13 0.12 0.21 -0.04 3.68 4.10 3hrdA1 PRO 34 HD3 0.10 0.14 0.22 -0.04 3.65 4.07 3hrdA1 ASP 35 H 0.04 0.11 0.23 -0.55 8.40 8.23 3hrdA1 ASP 35 HA 0.04 0.00 0.35 -0.75 4.63 4.26 3hrdA1 ASP 35 HB2 0.03 0.25 0.06 -0.04 2.71 3.01 3hrdA1 ASP 35 HB3 0.03 0.01 0.18 -0.04 2.70 2.88 3hrdA1 MET 36 H 0.04 0.19 -0.39 -0.55 8.47 7.76 3hrdA1 MET 36 HA 0.01 0.14 0.43 -0.75 4.52 4.35 3hrdA1 MET 36 HB2 0.10 -0.11 0.00 -0.04 2.15 2.11 3hrdA1 MET 36 HB3 -0.03 0.03 0.15 -0.04 2.03 2.14 3hrdA1 MET 36 HG2 -0.38 0.08 -0.32 -0.04 2.63 1.97 3hrdA1 MET 36 HG3 -0.04 -0.04 -0.20 -0.04 2.56 2.24 3hrdA1 MET 36 HE3 -0.15 0.00 0.01 -0.04 2.10 1.92 3hrdA1 LEU 37 H -0.04 0.86 0.37 -0.55 8.37 9.01 3hrdA1 LEU 37 HA 0.02 0.17 0.86 -0.75 4.35 4.65 3hrdA1 LEU 37 HB2 0.02 -0.03 0.05 -0.04 1.64 1.63 3hrdA1 LEU 37 HB3 0.05 -0.06 0.07 -0.04 1.64 1.66 3hrdA1 LEU 37 HG 0.03 0.14 -0.03 -0.04 1.64 1.74 3hrdA1 LEU 37 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 3hrdA1 LEU 37 HD23 0.05 -0.02 -0.20 -0.04 0.89 0.68 3hrdA1 TYR 38 H 0.22 0.82 0.37 -0.55 8.29 9.15 3hrdA1 TYR 38 HA 0.05 0.25 1.03 -0.75 4.56 5.14 3hrdA1 TYR 38 HB2 0.03 -0.09 -0.18 -0.04 3.06 2.78 3hrdA1 TYR 38 HB3 0.04 -0.01 0.02 -0.04 2.98 2.99 3hrdA1 TYR 38 HD2 0.04 0.04 -0.15 -0.04 7.15 7.03 3hrdA1 TYR 38 HE2 0.03 0.08 0.02 -0.04 6.85 6.94 3hrdA1 ALA 39 H 0.13 0.56 0.40 -0.55 8.40 8.94 3hrdA1 ALA 39 HA 0.08 0.35 1.22 -0.75 4.34 5.24 3hrdA1 ALA 39 HB3 0.06 -0.03 -0.10 -0.04 1.41 1.30 3hrdA1 GLY 40 H 0.05 0.51 0.38 -0.55 8.43 8.83 3hrdA1 GLY 40 HA2 0.05 0.12 0.76 -0.51 4.01 4.42 3hrdA1 GLY 40 HA3 0.05 0.02 0.25 -0.51 4.01 3.82 3hrdA1 VAL 41 H 0.02 0.18 0.16 -0.55 8.24 8.05 3hrdA1 VAL 41 HA -0.03 0.26 1.17 -0.75 4.13 4.78 3hrdA1 VAL 41 HB -0.02 -0.04 0.02 -0.04 2.12 2.05 3hrdA1 VAL 41 HG13 -0.11 0.04 -0.17 -0.04 0.97 0.69 3hrdA1 VAL 41 HG23 -0.10 -0.01 -0.22 -0.04 0.95 0.58 3hrdA1 PHE 42 H 0.12 0.78 0.32 -0.55 8.34 9.01 3hrdA1 PHE 42 HA -0.01 0.12 0.74 -0.75 4.62 4.72 3hrdA1 PHE 42 HB2 -0.01 0.03 0.01 -0.04 3.15 3.14 3hrdA1 PHE 42 HB3 -0.01 -0.14 0.19 -0.04 3.06 3.06 3hrdA1 PHE 42 HD2 0.01 -0.07 -0.09 -0.04 7.28 7.09 3hrdA1 PHE 42 HE2 0.01 0.03 -0.13 -0.04 7.38 7.25 3hrdA1 PHE 42 HZ 0.01 -0.05 -0.16 -0.04 7.32 7.09 3hrdA1 ARG 43 H -0.49 0.20 0.13 -0.55 8.46 7.76 3hrdA1 ARG 43 HA -0.14 0.28 1.06 -0.75 4.34 4.79 3hrdA1 ARG 43 HB2 -0.22 -0.03 -0.03 -0.04 1.90 1.58 3hrdA1 ARG 43 HB3 -0.18 -0.08 -0.22 -0.04 1.80 1.28 3hrdA1 ARG 43 HG2 -0.04 0.02 -0.42 -0.04 1.67 1.20 3hrdA1 ARG 43 HG3 -0.08 -0.08 -0.52 -0.04 1.67 0.95 3hrdA1 ARG 43 HD2 -0.04 -0.08 -0.05 -0.04 3.22 3.00 3hrdA1 ARG 43 HD3 -0.03 0.23 -0.03 -0.04 3.22 3.35 3hrdA1 SER 44 H -0.11 0.56 0.19 -0.55 8.46 8.55 3hrdA1 SER 44 HA 0.03 0.05 0.40 -0.75 4.49 4.22 3hrdA1 SER 44 HB2 -0.08 -0.05 0.12 -0.04 3.95 3.89 3hrdA1 SER 44 HB3 0.05 0.06 0.14 -0.04 3.93 4.14 3hrdA1 THR 45 H -0.12 0.12 0.18 -0.55 8.28 7.91 3hrdA1 THR 45 HA -0.54 0.18 0.83 -0.75 4.39 4.11 3hrdA1 THR 45 HB 0.09 0.00 0.16 -0.04 4.32 4.54 3hrdA1 THR 45 HG23 -0.10 0.04 -0.05 -0.04 1.22 1.07 3hrdA1 VAL 46 H -0.30 0.05 -0.01 -0.55 8.24 7.43 3hrdA1 VAL 46 HA -0.01 0.26 0.81 -0.75 4.13 4.44 3hrdA1 VAL 46 HB -0.19 0.04 -0.06 -0.04 2.12 1.87 3hrdA1 VAL 46 HG13 -0.26 -0.00 -0.14 -0.04 0.97 0.53 3hrdA1 VAL 46 HG23 -0.97 -0.04 -0.17 -0.04 0.95 -0.26 3hrdA1 PRO 47 HA 0.10 0.05 0.23 -0.51 4.44 4.32 3hrdA1 PRO 47 HB2 0.14 0.05 -0.08 -0.04 2.28 2.35 3hrdA1 PRO 47 HB3 0.31 0.04 -0.01 -0.04 2.02 2.32 3hrdA1 PRO 47 HG2 0.14 0.04 0.05 -0.04 2.03 2.21 3hrdA1 PRO 47 HG3 0.36 0.04 0.03 -0.04 2.03 2.41 3hrdA1 PRO 47 HD2 0.05 0.10 0.16 -0.04 3.68 3.95 3hrdA1 PRO 47 HD3 0.13 0.18 0.09 -0.04 3.65 4.01 3hrdA1 HIS 48 H 0.06 0.16 -0.19 -0.55 8.41 7.91 3hrdA1 HIS 48 HA -0.07 0.38 0.57 -0.75 4.63 4.76 3hrdA1 HIS 48 HB2 -0.12 -0.06 -0.37 -0.04 3.26 2.67 3hrdA1 HIS 48 HB3 -0.07 -0.03 -0.33 -0.04 3.20 2.71 3hrdA1 HIS 48 HD2 -0.10 0.34 0.14 -0.04 6.97 7.31 3hrdA1 HIS 48 HE1 -0.10 -0.02 -0.26 -0.04 7.75 7.32 3hrdA1 ALA 49 H 0.09 0.56 0.14 -0.55 8.40 8.64 3hrdA1 ALA 49 HA -0.08 0.09 0.52 -0.75 4.34 4.12 3hrdA1 ALA 49 HB3 0.01 0.01 -0.22 -0.04 1.41 1.18 3hrdA1 ARG 50 H 0.02 0.48 0.28 -0.55 8.46 8.69 3hrdA1 ARG 50 HA 0.04 0.16 0.82 -0.75 4.34 4.60 3hrdA1 ARG 50 HB2 0.01 -0.02 0.17 -0.04 1.90 2.02 3hrdA1 ARG 50 HB3 0.02 0.08 0.02 -0.04 1.80 1.88 3hrdA1 ARG 50 HG2 -0.01 0.25 0.15 -0.04 1.67 2.02 3hrdA1 ARG 50 HG3 -0.04 -0.07 0.02 -0.04 1.67 1.55 3hrdA1 ARG 50 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 3hrdA1 ARG 50 HD3 -0.02 0.01 0.03 -0.04 3.22 3.21 3hrdA1 ILE 51 H 0.06 0.29 0.11 -0.55 8.25 8.16 3hrdA1 ILE 51 HA 0.03 0.09 0.82 -0.75 4.18 4.37 3hrdA1 ILE 51 HB 0.05 0.08 0.08 -0.04 1.89 2.06 3hrdA1 ILE 51 HG12 0.10 -0.03 -0.16 -0.04 1.49 1.36 3hrdA1 ILE 51 HG13 0.13 -0.05 -0.13 -0.04 1.21 1.11 3hrdA1 ILE 51 HG23 -0.04 -0.02 -0.26 -0.04 0.93 0.57 3hrdA1 ILE 51 HD13 0.11 0.02 -0.12 -0.04 0.88 0.84 3hrdA1 VAL 52 H -0.01 0.57 0.35 -0.55 8.24 8.61 3hrdA1 VAL 52 HA 0.01 0.07 0.48 -0.75 4.13 3.95 3hrdA1 VAL 52 HB -0.01 -0.04 0.04 -0.04 2.12 2.07 3hrdA1 VAL 52 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 3hrdA1 VAL 52 HG23 0.03 -0.01 -0.22 -0.04 0.95 0.71 3hrdA1 SER 53 H -0.06 0.26 0.22 -0.55 8.46 8.34 3hrdA1 SER 53 HA -0.01 0.21 0.66 -0.75 4.49 4.59 3hrdA1 SER 53 HB2 -0.03 -0.01 -0.01 -0.04 3.95 3.86 3hrdA1 SER 53 HB3 -0.02 0.11 -0.18 -0.04 3.93 3.81 3hrdA1 LEU 54 H -0.03 0.29 0.09 -0.55 8.37 8.18 3hrdA1 LEU 54 HA -0.10 0.23 0.88 -0.75 4.35 4.60 3hrdA1 LEU 54 HB2 -0.03 0.03 -0.16 -0.04 1.64 1.44 3hrdA1 LEU 54 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.66 3hrdA1 LEU 54 HG -0.08 -0.06 -0.31 -0.04 1.64 1.15 3hrdA1 LEU 54 HD13 -0.20 0.04 -0.07 -0.04 0.93 0.67 3hrdA1 LEU 54 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.77 3hrdA1 ASP 55 H -0.12 0.65 0.23 -0.55 8.40 8.61 3hrdA1 ASP 55 HA -0.06 0.13 1.04 -0.75 4.63 4.98 3hrdA1 ASP 55 HB2 -0.05 0.03 -0.00 -0.04 2.71 2.65 3hrdA1 ASP 55 HB3 -0.08 0.03 0.20 -0.04 2.70 2.81 3hrdA1 LEU 56 H -0.06 0.20 0.19 -0.55 8.37 8.14 3hrdA1 LEU 56 HA -0.11 0.23 0.85 -0.75 4.35 4.57 3hrdA1 LEU 56 HB2 -0.05 0.05 -0.00 -0.04 1.64 1.59 3hrdA1 LEU 56 HB3 -0.06 0.04 0.06 -0.04 1.64 1.64 3hrdA1 LEU 56 HG -0.07 -0.00 -0.25 -0.04 1.64 1.28 3hrdA1 LEU 56 HD13 -0.03 0.02 -0.19 -0.04 0.93 0.69 3hrdA1 LEU 56 HD23 -0.15 0.04 -0.28 -0.04 0.89 0.46 3hrdA1 SER 57 H -0.05 0.04 0.07 -0.55 8.46 7.97 3hrdA1 SER 57 HA -0.03 0.14 0.39 -0.75 4.49 4.23 3hrdA1 SER 57 HB2 -0.03 0.08 0.03 -0.04 3.95 3.99 3hrdA1 SER 57 HB3 -0.03 0.02 0.14 -0.04 3.93 4.01 3hrdA1 LYS 58 H -0.04 0.11 -0.15 -0.55 8.42 7.79 3hrdA1 LYS 58 HA -0.02 0.08 0.40 -0.75 4.32 4.03 3hrdA1 LYS 58 HB2 -0.04 0.17 0.05 -0.04 1.87 2.00 3hrdA1 LYS 58 HB3 -0.02 0.05 0.01 -0.04 1.79 1.79 3hrdA1 LYS 58 HG2 -0.02 0.01 0.00 -0.04 1.46 1.41 3hrdA1 LYS 58 HG3 -0.03 -0.11 0.02 -0.04 1.46 1.30 3hrdA1 LYS 58 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 3hrdA1 LYS 58 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 3hrdA1 LYS 58 HE2 -0.03 -0.11 0.01 -0.04 2.99 2.82 3hrdA1 LYS 58 HE3 -0.03 0.27 0.04 -0.04 2.99 3.23 3hrdA1 ALA 59 H -0.05 0.07 -0.51 -0.55 8.40 7.37 3hrdA1 ALA 59 HA -0.02 0.08 0.42 -0.75 4.34 4.07 3hrdA1 ALA 59 HB3 -0.04 0.03 -0.01 -0.04 1.41 1.34 3hrdA1 ARG 60 H -0.03 0.40 -0.14 -0.55 8.46 8.13 3hrdA1 ARG 60 HA -0.01 0.06 0.36 -0.75 4.34 3.99 3hrdA1 ARG 60 HB2 -0.03 0.04 0.14 -0.04 1.90 2.01 3hrdA1 ARG 60 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.72 3hrdA1 ARG 60 HG2 -0.03 -0.04 -0.01 -0.04 1.67 1.55 3hrdA1 ARG 60 HG3 -0.03 0.02 0.02 -0.04 1.67 1.63 3hrdA1 ARG 60 HD2 -0.04 -0.13 -0.23 -0.04 3.22 2.78 3hrdA1 ARG 60 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 3hrdA1 ALA 61 H -0.02 0.27 -0.38 -0.55 8.40 7.72 3hrdA1 ALA 61 HA -0.01 0.06 0.41 -0.75 4.34 4.05 3hrdA1 ALA 61 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 3hrdA1 ILE 62 H -0.01 0.30 -0.50 -0.55 8.25 7.49 3hrdA1 ILE 62 HA 0.00 -0.03 0.45 -0.75 4.18 3.85 3hrdA1 ILE 62 HB 0.00 0.10 0.05 -0.04 1.89 2.01 3hrdA1 ILE 62 HG12 0.00 -0.07 -0.02 -0.04 1.49 1.35 3hrdA1 ILE 62 HG13 -0.00 0.22 0.07 -0.04 1.21 1.46 3hrdA1 ILE 62 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.66 3hrdA1 ILE 62 HD13 0.00 -0.03 -0.14 -0.04 0.88 0.67 3hrdA1 ASP 63 H 0.00 0.09 0.20 -0.55 8.40 8.15 3hrdA1 ASP 63 HA 0.01 0.09 0.46 -0.75 4.63 4.44 3hrdA1 ASP 63 HB2 0.00 0.04 0.19 -0.04 2.71 2.90 3hrdA1 ASP 63 HB3 0.01 -0.05 0.17 -0.04 2.70 2.78 3hrdA1 GLY 64 H 0.01 0.25 0.22 -0.55 8.43 8.36 3hrdA1 GLY 64 HA2 0.02 -0.01 0.35 -0.51 4.01 3.87 3hrdA1 GLY 64 HA3 0.02 0.14 0.89 -0.51 4.01 4.55 3hrdA1 VAL 65 H 0.01 0.61 0.09 -0.55 8.24 8.40 3hrdA1 VAL 65 HA 0.03 -0.00 0.95 -0.75 4.13 4.35 3hrdA1 VAL 65 HB 0.01 0.23 0.17 -0.04 2.12 2.48 3hrdA1 VAL 65 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.76 3hrdA1 VAL 65 HG23 0.02 -0.03 -0.15 -0.04 0.95 0.75 3hrdA1 GLU 66 H 0.03 0.38 0.37 -0.55 8.60 8.84 3hrdA1 GLU 66 HA 0.01 0.12 0.66 -0.75 4.29 4.33 3hrdA1 GLU 66 HB2 0.03 -0.00 0.00 -0.04 2.09 2.09 3hrdA1 GLU 66 HB3 0.03 0.03 0.05 -0.04 1.99 2.05 3hrdA1 GLU 66 HG2 0.04 -0.06 -0.02 -0.04 2.34 2.26 3hrdA1 GLU 66 HG3 0.04 0.03 -0.08 -0.04 2.34 2.29 3hrdA1 ALA 67 H 0.02 0.33 0.23 -0.55 8.40 8.42 3hrdA1 ALA 67 HA -0.02 0.15 0.57 -0.75 4.34 4.29 3hrdA1 ALA 67 HB3 0.01 0.02 -0.09 -0.04 1.41 1.30 3hrdA1 VAL 68 H -0.03 0.28 0.02 -0.55 8.24 7.96 3hrdA1 VAL 68 HA -0.01 0.32 0.88 -0.75 4.13 4.57 3hrdA1 VAL 68 HB -0.03 -0.02 0.12 -0.04 2.12 2.14 3hrdA1 VAL 68 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 3hrdA1 VAL 68 HG23 -0.01 -0.02 -0.34 -0.04 0.95 0.53 3hrdA1 LEU 69 H -0.00 0.52 0.23 -0.55 8.37 8.58 3hrdA1 LEU 69 HA -0.03 0.20 1.08 -0.75 4.35 4.86 3hrdA1 LEU 69 HB2 0.04 -0.04 -0.06 -0.04 1.64 1.54 3hrdA1 LEU 69 HB3 -0.00 0.05 0.05 -0.04 1.64 1.69 3hrdA1 LEU 69 HG -0.01 -0.08 -0.22 -0.04 1.64 1.29 3hrdA1 LEU 69 HD13 0.13 0.02 -0.18 -0.04 0.93 0.86 3hrdA1 LEU 69 HD23 -0.21 0.05 -0.17 -0.04 0.89 0.51 3hrdA1 ASP 70 H 0.01 0.13 0.19 -0.55 8.40 8.19 3hrdA1 ASP 70 HA 0.08 0.34 0.93 -0.75 4.63 5.22 3hrdA1 ASP 70 HB2 0.13 0.07 0.22 -0.04 2.71 3.09 3hrdA1 ASP 70 HB3 0.05 0.03 -0.00 -0.04 2.70 2.73 3hrdA1 TYR 71 H 0.26 0.32 0.12 -0.55 8.29 8.45 3hrdA1 TYR 71 HA 0.02 0.03 0.27 -0.75 4.56 4.13 3hrdA1 TYR 71 HB2 -0.03 -0.00 0.08 -0.04 3.06 3.07 3hrdA1 TYR 71 HB3 -0.03 0.17 -0.06 -0.04 2.98 3.02 3hrdA1 TYR 71 HD2 -0.13 0.04 0.01 -0.04 7.15 7.03 3hrdA1 TYR 71 HE2 -0.13 0.02 0.01 -0.04 6.85 6.71 3hrdA1 HIS 72 H -0.56 -0.01 -0.41 -0.55 8.41 6.89 3hrdA1 HIS 72 HA -0.31 0.13 0.36 -0.75 4.63 4.05 3hrdA1 HIS 72 HB2 -0.21 -0.07 0.02 -0.04 3.26 2.96 3hrdA1 HIS 72 HB3 -0.17 0.06 0.04 -0.04 3.20 3.09 3hrdA1 HIS 72 HD2 -0.26 0.06 0.02 -0.04 6.97 6.75 3hrdA1 HIS 72 HE1 -0.05 0.02 0.02 -0.04 7.75 7.69 3hrdA1 ALA 73 H 0.03 0.43 -0.31 -0.55 8.40 8.00 3hrdA1 ALA 73 HA 0.16 0.12 0.48 -0.75 4.34 4.34 3hrdA1 ALA 73 HB3 0.09 -0.02 0.02 -0.04 1.41 1.46 3hrdA1 ILE 74 H 0.09 0.37 -0.32 -0.55 8.25 7.85 3hrdA1 ILE 74 HA 0.05 0.05 0.49 -0.75 4.18 4.02 3hrdA1 ILE 74 HB 0.10 0.11 0.06 -0.04 1.89 2.12 3hrdA1 ILE 74 HG12 0.10 -0.04 -0.11 -0.04 1.49 1.40 3hrdA1 ILE 74 HG13 0.12 -0.05 -0.08 -0.04 1.21 1.16 3hrdA1 ILE 74 HG23 0.07 0.02 -0.26 -0.04 0.93 0.72 3hrdA1 ILE 74 HD13 0.18 -0.02 -0.02 -0.04 0.88 0.98 3hrdA1 PRO 75 HA 0.03 0.08 0.55 -0.51 4.44 4.59 3hrdA1 PRO 75 HB2 -0.05 0.00 -0.01 -0.04 2.28 2.19 3hrdA1 PRO 75 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 3hrdA1 PRO 75 HG2 -0.26 0.09 0.13 -0.04 2.03 1.95 3hrdA1 PRO 75 HG3 -0.81 -0.00 0.08 -0.04 2.03 1.25 3hrdA1 PRO 75 HD2 -0.17 -0.01 0.17 -0.04 3.68 3.63 3hrdA1 PRO 75 HD3 -0.17 0.29 0.28 -0.04 3.65 4.01 3hrdA1 GLY 76 H -0.05 0.30 0.03 -0.55 8.43 8.17 3hrdA1 GLY 76 HA2 -0.02 0.08 0.78 -0.51 4.01 4.33 3hrdA1 GLY 76 HA3 -0.03 0.06 0.38 -0.51 4.01 3.91 3hrdA1 LYS 77 H -0.02 0.46 0.25 -0.55 8.42 8.56 3hrdA1 LYS 77 HA -0.05 0.14 0.65 -0.75 4.32 4.30 3hrdA1 LYS 77 HB2 -0.24 -0.13 0.13 -0.04 1.87 1.60 3hrdA1 LYS 77 HB3 -0.10 0.02 0.10 -0.04 1.79 1.77 3hrdA1 LYS 77 HG2 -0.07 0.29 -0.11 -0.04 1.46 1.53 3hrdA1 LYS 77 HG3 -0.40 -0.06 -0.20 -0.04 1.46 0.76 3hrdA1 LYS 77 HD2 -0.25 0.05 0.04 -0.04 1.69 1.49 3hrdA1 LYS 77 HD3 -0.11 -0.00 0.04 -0.04 1.68 1.57 3hrdA1 LYS 77 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.88 3hrdA1 LYS 77 HE3 -0.03 -0.06 0.09 -0.04 2.99 2.94 3hrdA1 ASN 78 H -0.13 0.14 0.09 -0.55 8.53 8.09 3hrdA1 ASN 78 HA 0.15 0.16 0.79 -0.75 4.76 5.10 3hrdA1 ASN 78 HB2 0.10 0.18 -0.07 -0.04 2.88 3.05 3hrdA1 ASN 78 HB3 0.02 0.01 0.12 -0.04 2.79 2.90 3hrdA1 ASN 78 HD21 0.03 0.54 0.22 -0.04 7.03 7.78 3hrdA1 ASN 78 HD22 -0.02 -0.02 0.11 -0.04 7.74 7.78 3hrdA1 ARG 79 H -0.72 0.22 -0.08 -0.55 8.46 7.33 3hrdA1 ARG 79 HA -0.16 0.31 0.68 -0.75 4.34 4.43 3hrdA1 ARG 79 HB2 -0.21 -0.10 0.06 -0.04 1.90 1.61 3hrdA1 ARG 79 HB3 -0.14 0.13 -0.04 -0.04 1.80 1.71 3hrdA1 ARG 79 HG2 -0.08 -0.07 -0.29 -0.04 1.67 1.19 3hrdA1 ARG 79 HG3 -0.05 -0.00 -0.03 -0.04 1.67 1.54 3hrdA1 ARG 79 HD2 -0.00 0.05 -0.21 -0.04 3.22 3.02 3hrdA1 ARG 79 HD3 -0.02 0.11 -0.17 -0.04 3.22 3.10 3hrdA1 PHE 80 H 0.02 0.89 0.24 -0.55 8.34 8.93 3hrdA1 PHE 80 HA -0.01 0.19 0.72 -0.75 4.62 4.76 3hrdA1 PHE 80 HB2 -0.05 0.04 -0.17 -0.04 3.15 2.93 3hrdA1 PHE 80 HB3 -0.02 -0.14 0.02 -0.04 3.06 2.87 3hrdA1 PHE 80 HD2 -0.08 0.05 -0.33 -0.04 7.28 6.89 3hrdA1 PHE 80 HE2 -0.06 0.04 -0.15 -0.04 7.38 7.17 3hrdA1 PHE 80 HZ -0.05 0.25 -0.11 -0.04 7.32 7.37 3hrdA1 GLY 81 H 0.27 0.19 -0.01 -0.55 8.43 8.34 3hrdA1 GLY 81 HA2 0.10 -0.07 0.39 -0.51 4.01 3.92 3hrdA1 GLY 81 HA3 0.07 0.38 0.57 -0.51 4.01 4.52 3hrdA1 ILE 82 H -0.07 0.07 0.11 -0.55 8.25 7.81 3hrdA1 ILE 82 HA -0.38 0.11 0.33 -0.75 4.18 3.49 3hrdA1 ILE 82 HB -0.42 -0.04 0.03 -0.04 1.89 1.42 3hrdA1 ILE 82 HG12 -0.59 -0.06 -0.08 -0.04 1.49 0.72 3hrdA1 ILE 82 HG13 -0.41 0.09 -0.10 -0.04 1.21 0.75 3hrdA1 ILE 82 HG23 -0.80 -0.01 -0.14 -0.04 0.93 -0.06 3hrdA1 ILE 82 HD13 -0.93 0.03 -0.03 -0.04 0.88 -0.09 3hrdA1 ILE 83 H -0.13 -0.07 -0.16 -0.55 8.25 7.34 3hrdA1 ILE 83 HA -0.07 0.27 0.92 -0.75 4.18 4.55 3hrdA1 ILE 83 HB -0.07 0.03 0.07 -0.04 1.89 1.88 3hrdA1 ILE 83 HG12 -0.17 0.10 -0.18 -0.04 1.49 1.21 3hrdA1 ILE 83 HG13 -0.42 -0.15 -0.28 -0.04 1.21 0.31 3hrdA1 ILE 83 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.75 3hrdA1 ILE 83 HD13 -0.08 0.01 -0.03 -0.04 0.88 0.74 3hrdA1 ILE 84 H 0.00 0.01 0.09 -0.55 8.25 7.80 3hrdA1 ILE 84 HA 0.03 0.26 0.85 -0.75 4.18 4.56 3hrdA1 ILE 84 HB 0.09 -0.13 0.14 -0.04 1.89 1.94 3hrdA1 ILE 84 HG12 0.09 -0.11 -0.09 -0.04 1.49 1.33 3hrdA1 ILE 84 HG13 0.20 0.07 -0.02 -0.04 1.21 1.42 3hrdA1 ILE 84 HG23 0.07 0.03 -0.15 -0.04 0.93 0.84 3hrdA1 ILE 84 HD13 0.03 0.07 -0.12 -0.04 0.88 0.82 3hrdA1 LYS 85 H 0.01 0.23 -0.02 -0.55 8.42 8.09 3hrdA1 LYS 85 HA 0.02 0.13 0.04 -0.75 4.32 3.76 3hrdA1 LYS 85 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 3hrdA1 LYS 85 HB3 -0.08 0.04 -0.15 -0.04 1.79 1.56 3hrdA1 LYS 85 HG2 -0.00 -0.01 -0.07 -0.04 1.46 1.34 3hrdA1 LYS 85 HG3 -0.04 0.04 -0.06 -0.04 1.46 1.37 3hrdA1 LYS 85 HD2 -0.03 0.03 -0.18 -0.04 1.69 1.47 3hrdA1 LYS 85 HD3 0.05 -0.03 -0.46 -0.04 1.68 1.20 3hrdA1 LYS 85 HE2 0.04 0.03 -0.14 -0.04 2.99 2.89 3hrdA1 LYS 85 HE3 0.00 0.01 -0.07 -0.04 2.99 2.90 3hrdA1 ASP 86 H 0.04 0.36 0.13 -0.55 8.40 8.38 3hrdA1 ASP 86 HA 0.03 0.25 0.95 -0.75 4.63 5.10 3hrdA1 ASP 86 HB2 -0.35 0.08 0.17 -0.04 2.71 2.58 3hrdA1 ASP 86 HB3 -0.08 -0.04 -0.08 -0.04 2.70 2.46 3hrdA1 GLU 87 H 0.03 0.50 0.21 -0.55 8.60 8.80 3hrdA1 GLU 87 HA -0.26 0.24 0.92 -0.75 4.29 4.44 3hrdA1 GLU 87 HB2 -0.01 -0.05 -0.01 -0.04 2.09 1.98 3hrdA1 GLU 87 HB3 -0.24 0.18 -0.03 -0.04 1.99 1.85 3hrdA1 GLU 87 HG2 -0.89 0.11 -0.00 -0.04 2.34 1.51 3hrdA1 GLU 87 HG3 -0.05 -0.15 0.02 -0.04 2.34 2.12 3hrdA1 PRO 88 HA 0.11 0.45 0.60 -0.51 4.44 5.09 3hrdA1 PRO 88 HB2 0.07 0.09 -0.27 -0.04 2.28 2.13 3hrdA1 PRO 88 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 3hrdA1 PRO 88 HG2 0.04 0.03 -0.23 -0.04 2.03 1.83 3hrdA1 PRO 88 HG3 0.10 0.00 -0.01 -0.04 2.03 2.08 3hrdA1 PRO 88 HD2 -0.32 0.04 0.21 -0.04 3.68 3.57 3hrdA1 PRO 88 HD3 0.13 0.25 0.22 -0.04 3.65 4.20 3hrdA1 CYS 89 H 0.25 0.19 0.07 -0.55 8.50 8.47 3hrdA1 CYS 89 HA -0.07 0.06 0.56 -0.75 4.58 4.38 3hrdA1 CYS 89 HB2 0.14 0.00 -0.05 -0.04 2.97 3.02 3hrdA1 CYS 89 HB3 0.21 0.03 0.07 -0.04 2.97 3.24 3hrdA1 LEU 90 H 0.16 0.16 0.09 -0.55 8.37 8.23 3hrdA1 LEU 90 HA 0.16 0.27 0.58 -0.75 4.35 4.61 3hrdA1 LEU 90 HB2 0.18 -0.07 -0.05 -0.04 1.64 1.66 3hrdA1 LEU 90 HB3 0.15 0.16 -0.09 -0.04 1.64 1.83 3hrdA1 LEU 90 HG 0.21 -0.09 -0.55 -0.04 1.64 1.17 3hrdA1 LEU 90 HD13 0.11 -0.01 -0.45 -0.04 0.93 0.53 3hrdA1 LEU 90 HD23 0.03 0.05 -0.49 -0.04 0.89 0.44 3hrdA1 VAL 91 H 0.10 0.68 0.26 -0.55 8.24 8.74 3hrdA1 VAL 91 HA 0.03 -0.04 0.35 -0.75 4.13 3.72 3hrdA1 VAL 91 HB 0.09 -0.01 0.04 -0.04 2.12 2.20 3hrdA1 VAL 91 HG13 0.03 -0.00 -0.46 -0.04 0.97 0.50 3hrdA1 VAL 91 HG23 0.10 0.04 -0.08 -0.04 0.95 0.97 3hrdA1 ASP 92 H -0.13 0.02 0.20 -0.55 8.40 7.94 3hrdA1 ASP 92 HA -0.85 0.22 1.04 -0.75 4.63 4.29 3hrdA1 ASP 92 HB2 -0.79 0.03 0.06 -0.04 2.71 1.97 3hrdA1 ASP 92 HB3 -1.23 0.05 0.08 -0.04 2.70 1.56 3hrdA1 ASP 93 H -0.15 0.08 0.20 -0.55 8.40 7.98 3hrdA1 ASP 93 HA -0.08 0.13 0.51 -0.75 4.63 4.44 3hrdA1 ASP 93 HB2 -0.03 0.04 0.07 -0.04 2.71 2.74 3hrdA1 ASP 93 HB3 -0.06 -0.01 0.14 -0.04 2.70 2.73 3hrdA1 LYS 94 H -0.02 0.11 0.06 -0.55 8.42 8.02 3hrdA1 LYS 94 HA 0.03 0.04 0.40 -0.75 4.32 4.04 3hrdA1 LYS 94 HB2 0.02 0.03 -0.08 -0.04 1.87 1.80 3hrdA1 LYS 94 HB3 -0.00 0.16 -0.18 -0.04 1.79 1.72 3hrdA1 LYS 94 HG2 -0.01 -0.09 -0.18 -0.04 1.46 1.14 3hrdA1 LYS 94 HG3 0.01 0.01 -0.35 -0.04 1.46 1.08 3hrdA1 LYS 94 HD2 0.11 0.02 -0.14 -0.04 1.69 1.64 3hrdA1 LYS 94 HD3 -0.02 -0.05 -0.12 -0.04 1.68 1.45 3hrdA1 LYS 94 HE2 -0.03 -0.06 -0.05 -0.04 2.99 2.81 3hrdA1 LYS 94 HE3 -0.05 0.10 0.00 -0.04 2.99 3.00 3hrdA1 VAL 95 H 0.08 0.68 0.28 -0.55 8.24 8.73 3hrdA1 VAL 95 HA 0.09 -0.00 0.57 -0.75 4.13 4.04 3hrdA1 VAL 95 HB 0.08 0.00 0.10 -0.04 2.12 2.26 3hrdA1 VAL 95 HG13 0.02 0.02 -0.24 -0.04 0.97 0.72 3hrdA1 VAL 95 HG23 0.17 -0.02 -0.05 -0.04 0.95 1.01 3hrdA1 ARG 96 H 0.06 0.03 0.26 -0.55 8.46 8.25 3hrdA1 ARG 96 HA -0.15 0.17 1.01 -0.75 4.34 4.62 3hrdA1 ARG 96 HB2 -0.29 -0.06 0.10 -0.04 1.90 1.61 3hrdA1 ARG 96 HB3 -0.47 0.03 0.17 -0.04 1.80 1.50 3hrdA1 ARG 96 HG2 -0.25 0.05 -0.08 -0.04 1.67 1.34 3hrdA1 ARG 96 HG3 -0.07 0.03 -0.24 -0.04 1.67 1.34 3hrdA1 ARG 96 HD2 -0.12 -0.05 0.07 -0.04 3.22 3.08 3hrdA1 ARG 96 HD3 -0.92 0.03 0.04 -0.04 3.22 2.33 3hrdA1 ARG 97 H 0.04 -0.00 0.20 -0.55 8.46 8.14 3hrdA1 ARG 97 HA 0.03 0.24 0.74 -0.75 4.34 4.60 3hrdA1 ARG 97 HB2 0.11 0.05 0.07 -0.04 1.90 2.09 3hrdA1 ARG 97 HB3 -0.00 0.04 -0.13 -0.04 1.80 1.67 3hrdA1 ARG 97 HG2 0.24 -0.16 -0.09 -0.04 1.67 1.62 3hrdA1 ARG 97 HG3 0.14 -0.07 -0.46 -0.04 1.67 1.24 3hrdA1 ARG 97 HD2 0.18 0.20 -0.07 -0.04 3.22 3.49 3hrdA1 ARG 97 HD3 0.33 -0.10 -0.04 -0.04 3.22 3.36 3hrdA1 TYR 98 H 0.22 0.20 0.10 -0.55 8.29 8.25 3hrdA1 TYR 98 HA -0.00 0.11 0.28 -0.75 4.56 4.19 3hrdA1 TYR 98 HB2 0.03 -0.03 -0.09 -0.04 3.06 2.92 3hrdA1 TYR 98 HB3 0.03 0.02 0.05 -0.04 2.98 3.04 3hrdA1 TYR 98 HD2 -0.01 0.02 -0.34 -0.04 7.15 6.78 3hrdA1 TYR 98 HE2 -0.02 0.00 -0.00 -0.04 6.85 6.79 3hrdA1 GLY 99 H -0.56 0.61 0.17 -0.55 8.43 8.10 3hrdA1 GLY 99 HA2 -0.27 0.00 0.25 -0.51 4.01 3.48 3hrdA1 GLY 99 HA3 -0.03 0.15 0.48 -0.51 4.01 4.10 3hrdA1 ASP 100 H -0.04 0.21 -0.16 -0.55 8.40 7.87 3hrdA1 ASP 100 HA 0.10 0.09 0.39 -0.75 4.63 4.46 3hrdA1 ASP 100 HB2 0.05 0.15 0.19 -0.04 2.71 3.07 3hrdA1 ASP 100 HB3 0.09 -0.01 -0.08 -0.04 2.70 2.66 3hrdA1 ALA 101 H 0.08 0.16 0.15 -0.55 8.40 8.25 3hrdA1 ALA 101 HA 0.03 0.10 0.53 -0.75 4.34 4.24 3hrdA1 ALA 101 HB3 0.13 0.04 0.07 -0.04 1.41 1.61 3hrdA1 ILE 102 H 0.09 0.61 0.41 -0.55 8.25 8.81 3hrdA1 ILE 102 HA 0.12 0.04 0.99 -0.75 4.18 4.58 3hrdA1 ILE 102 HB 0.37 0.11 0.05 -0.04 1.89 2.38 3hrdA1 ILE 102 HG12 0.15 -0.02 -0.16 -0.04 1.49 1.42 3hrdA1 ILE 102 HG13 0.12 0.08 -0.26 -0.04 1.21 1.11 3hrdA1 ILE 102 HG23 0.17 -0.00 -0.16 -0.04 0.93 0.90 3hrdA1 ILE 102 HD13 0.27 -0.01 -0.17 -0.04 0.88 0.93 3hrdA1 ALA 103 H 0.15 0.33 0.36 -0.55 8.40 8.69 3hrdA1 ALA 103 HA 0.05 0.28 0.89 -0.75 4.34 4.81 3hrdA1 ALA 103 HB3 0.04 -0.00 -0.09 -0.04 1.41 1.31 3hrdA1 VAL 104 H 0.00 0.60 0.35 -0.55 8.24 8.64 3hrdA1 VAL 104 HA -0.04 0.20 1.20 -0.75 4.13 4.73 3hrdA1 VAL 104 HB -0.03 0.06 0.01 -0.04 2.12 2.11 3hrdA1 VAL 104 HG13 -0.35 -0.03 -0.21 -0.04 0.97 0.34 3hrdA1 VAL 104 HG23 0.03 0.01 -0.11 -0.04 0.95 0.84 3hrdA1 VAL 105 H 0.02 0.57 0.36 -0.55 8.24 8.64 3hrdA1 VAL 105 HA 0.02 0.39 1.13 -0.75 4.13 4.92 3hrdA1 VAL 105 HB 0.04 -0.11 0.04 -0.04 2.12 2.05 3hrdA1 VAL 105 HG13 0.04 0.02 -0.16 -0.04 0.97 0.83 3hrdA1 VAL 105 HG23 0.03 -0.01 -0.26 -0.04 0.95 0.66 3hrdA1 ALA 106 H 0.03 0.62 0.36 -0.55 8.40 8.87 3hrdA1 ALA 106 HA 0.06 0.33 0.97 -0.75 4.34 4.95 3hrdA1 ALA 106 HB3 0.05 -0.01 0.00 -0.04 1.41 1.41 3hrdA1 ALA 107 H 0.11 0.75 0.41 -0.55 8.40 9.12 3hrdA1 ALA 107 HA 0.06 0.11 0.99 -0.75 4.34 4.74 3hrdA1 ALA 107 HB3 0.06 0.01 -0.07 -0.04 1.41 1.36 3hrdA1 GLN 108 H 0.07 0.59 0.36 -0.55 8.47 8.94 3hrdA1 GLN 108 HA 0.15 0.17 0.54 -0.75 4.36 4.46 3hrdA1 GLN 108 HB2 0.06 -0.06 0.15 -0.04 2.15 2.26 3hrdA1 GLN 108 HB3 0.08 0.01 0.16 -0.04 2.02 2.22 3hrdA1 GLN 108 HG2 0.06 0.03 0.07 -0.04 2.40 2.52 3hrdA1 GLN 108 HG3 0.05 0.24 0.26 -0.04 2.39 2.90 3hrdA1 GLN 108 HE21 0.03 -0.01 0.01 -0.04 6.97 6.95 3hrdA1 GLN 108 HE22 0.03 0.02 0.00 -0.04 7.69 7.70 3hrdA1 THR 109 H 0.08 0.10 -0.08 -0.55 8.28 7.82 3hrdA1 THR 109 HA -0.21 0.33 0.78 -0.75 4.39 4.54 3hrdA1 THR 109 HB -0.13 0.02 0.14 -0.04 4.32 4.30 3hrdA1 THR 109 HG23 -0.00 0.04 -0.17 -0.04 1.22 1.04 3hrdA1 PRO 110 HA -0.03 0.10 0.40 -0.51 4.44 4.40 3hrdA1 PRO 110 HB2 -0.12 0.01 0.06 -0.04 2.28 2.19 3hrdA1 PRO 110 HB3 -0.08 0.07 0.10 -0.04 2.02 2.07 3hrdA1 PRO 110 HG2 -0.36 0.09 0.10 -0.04 2.03 1.82 3hrdA1 PRO 110 HG3 -0.56 0.09 0.09 -0.04 2.03 1.60 3hrdA1 PRO 110 HD2 -0.35 0.09 0.23 -0.04 3.68 3.61 3hrdA1 PRO 110 HD3 -1.15 0.25 0.23 -0.04 3.65 2.94 3hrdA1 ASP 111 H -0.08 0.15 -0.20 -0.55 8.40 7.73 3hrdA1 ASP 111 HA -0.01 0.10 0.43 -0.75 4.63 4.38 3hrdA1 ASP 111 HB2 -0.03 -0.01 0.04 -0.04 2.71 2.66 3hrdA1 ASP 111 HB3 -0.01 0.06 -0.06 -0.04 2.70 2.65 3hrdA1 LEU 112 H -0.01 0.10 -0.29 -0.55 8.37 7.62 3hrdA1 LEU 112 HA 0.01 0.10 0.39 -0.75 4.35 4.10 3hrdA1 LEU 112 HB2 0.03 -0.05 0.10 -0.04 1.64 1.68 3hrdA1 LEU 112 HB3 0.03 0.08 -0.12 -0.04 1.64 1.59 3hrdA1 LEU 112 HG 0.00 -0.10 0.00 -0.04 1.64 1.51 3hrdA1 LEU 112 HD13 0.03 -0.02 0.08 -0.04 0.93 0.97 3hrdA1 LEU 112 HD23 0.01 0.04 -0.05 -0.04 0.89 0.85 3hrdA1 VAL 113 H 0.03 0.41 -0.23 -0.55 8.24 7.90 3hrdA1 VAL 113 HA 0.05 0.05 0.23 -0.75 4.13 3.70 3hrdA1 VAL 113 HB 0.05 0.14 0.07 -0.04 2.12 2.33 3hrdA1 VAL 113 HG13 0.06 -0.00 -0.34 -0.04 0.97 0.65 3hrdA1 VAL 113 HG23 0.10 0.00 -0.27 -0.04 0.95 0.74 3hrdA1 GLN 114 H 0.02 0.51 -0.15 -0.55 8.47 8.31 3hrdA1 GLN 114 HA 0.04 -0.01 0.35 -0.75 4.36 3.99 3hrdA1 GLN 114 HB2 0.02 0.03 0.12 -0.04 2.15 2.28 3hrdA1 GLN 114 HB3 0.02 0.10 0.09 -0.04 2.02 2.18 3hrdA1 GLN 114 HG2 0.02 -0.02 -0.00 -0.04 2.40 2.36 3hrdA1 GLN 114 HG3 0.03 0.01 -0.10 -0.04 2.39 2.30 3hrdA1 GLN 114 HE21 0.04 0.01 0.01 -0.04 6.97 7.00 3hrdA1 GLN 114 HE22 0.05 0.00 0.03 -0.04 7.69 7.73 3hrdA1 GLU 115 H 0.02 0.48 -0.32 -0.55 8.60 8.24 3hrdA1 GLU 115 HA 0.02 -0.01 0.37 -0.75 4.29 3.91 3hrdA1 GLU 115 HB2 0.01 0.09 0.13 -0.04 2.09 2.28 3hrdA1 GLU 115 HB3 0.01 0.13 0.08 -0.04 1.99 2.17 3hrdA1 GLU 115 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 3hrdA1 GLU 115 HG3 0.01 -0.04 0.02 -0.04 2.34 2.28 3hrdA1 ALA 116 H 0.03 0.58 -0.21 -0.55 8.40 8.24 3hrdA1 ALA 116 HA 0.01 0.03 0.42 -0.75 4.34 4.04 3hrdA1 ALA 116 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 3hrdA1 LEU 117 H 0.06 0.54 -0.11 -0.55 8.37 8.31 3hrdA1 LEU 117 HA 0.14 -0.02 0.37 -0.75 4.35 4.08 3hrdA1 LEU 117 HB2 0.09 0.10 0.12 -0.04 1.64 1.91 3hrdA1 LEU 117 HB3 0.19 -0.04 -0.02 -0.04 1.64 1.73 3hrdA1 LEU 117 HG 0.07 0.20 -0.11 -0.04 1.64 1.76 3hrdA1 LEU 117 HD13 0.06 -0.04 -0.10 -0.04 0.93 0.81 3hrdA1 LEU 117 HD23 0.15 -0.03 -0.39 -0.04 0.89 0.58 3hrdA1 ASP 118 H 0.06 0.60 -0.14 -0.55 8.40 8.38 3hrdA1 ASP 118 HA 0.09 -0.00 0.39 -0.75 4.63 4.35 3hrdA1 ASP 118 HB2 0.03 0.13 0.10 -0.04 2.71 2.93 3hrdA1 ASP 118 HB3 0.04 -0.07 0.03 -0.04 2.70 2.66 3hrdA1 ALA 119 H 0.02 0.30 -0.54 -0.55 8.40 7.64 3hrdA1 ALA 119 HA -0.00 0.06 0.56 -0.75 4.34 4.21 3hrdA1 ALA 119 HB3 -0.01 -0.02 -0.06 -0.04 1.41 1.27 3hrdA1 ILE 120 H -0.04 0.40 -0.29 -0.55 8.25 7.77 3hrdA1 ILE 120 HA -0.17 0.06 0.69 -0.75 4.18 4.00 3hrdA1 ILE 120 HB -0.59 0.09 0.12 -0.04 1.89 1.46 3hrdA1 ILE 120 HG12 -0.19 -0.10 0.03 -0.04 1.49 1.20 3hrdA1 ILE 120 HG13 -0.11 0.34 0.07 -0.04 1.21 1.47 3hrdA1 ILE 120 HG23 -0.77 -0.00 -0.16 -0.04 0.93 -0.04 3hrdA1 ILE 120 HD13 -0.17 -0.04 -0.12 -0.04 0.88 0.51 3hrdA1 THR 121 H -0.16 0.25 0.33 -0.55 8.28 8.14 3hrdA1 THR 121 HA -0.04 0.24 0.92 -0.75 4.39 4.76 3hrdA1 THR 121 HB -0.03 -0.01 0.07 -0.04 4.32 4.31 3hrdA1 THR 121 HG23 -0.02 0.06 -0.16 -0.04 1.22 1.05 3hrdA1 ILE 122 H -0.03 0.30 0.20 -0.55 8.25 8.18 3hrdA1 ILE 122 HA -0.13 0.18 0.71 -0.75 4.18 4.19 3hrdA1 ILE 122 HB -0.13 0.05 -0.24 -0.04 1.89 1.53 3hrdA1 ILE 122 HG12 -0.57 -0.08 -0.16 -0.04 1.49 0.65 3hrdA1 ILE 122 HG13 -0.19 0.30 0.22 -0.04 1.21 1.50 3hrdA1 ILE 122 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.63 3hrdA1 ILE 122 HD13 -0.19 -0.03 -0.14 -0.04 0.88 0.49 3hrdA1 GLU 123 H -0.18 0.55 0.30 -0.55 8.60 8.73 3hrdA1 GLU 123 HA -0.07 0.18 0.97 -0.75 4.29 4.61 3hrdA1 GLU 123 HB2 -0.03 0.04 -0.05 -0.04 2.09 2.00 3hrdA1 GLU 123 HB3 -0.05 -0.12 0.15 -0.04 1.99 1.93 3hrdA1 GLU 123 HG2 0.01 0.07 -0.24 -0.04 2.34 2.14 3hrdA1 GLU 123 HG3 0.02 0.03 0.07 -0.04 2.34 2.42 3hrdA1 TYR 124 H 0.13 0.18 0.16 -0.55 8.29 8.20 3hrdA1 TYR 124 HA 0.03 0.25 1.06 -0.75 4.56 5.15 3hrdA1 TYR 124 HB2 0.03 -0.02 -0.02 -0.04 3.06 3.01 3hrdA1 TYR 124 HB3 0.03 0.03 -0.10 -0.04 2.98 2.89 3hrdA1 TYR 124 HD2 0.05 0.07 -0.16 -0.04 7.15 7.07 3hrdA1 TYR 124 HE2 0.06 0.05 -0.10 -0.04 6.85 6.82 3hrdA1 GLU 125 H 0.14 0.69 0.17 -0.55 8.60 9.06 3hrdA1 GLU 125 HA 0.05 0.14 0.77 -0.75 4.29 4.50 3hrdA1 GLU 125 HB2 0.04 0.00 -0.01 -0.04 2.09 2.08 3hrdA1 GLU 125 HB3 0.03 -0.10 0.25 -0.04 1.99 2.12 3hrdA1 GLU 125 HG2 0.01 0.06 -0.03 -0.04 2.34 2.34 3hrdA1 GLU 125 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 3hrdA1 GLU 126 H 0.05 0.16 -0.06 -0.55 8.60 8.21 3hrdA1 GLU 126 HA -0.01 0.03 0.67 -0.75 4.29 4.22 3hrdA1 GLU 126 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 3hrdA1 GLU 126 HB3 0.00 0.17 0.04 -0.04 1.99 2.16 3hrdA1 GLU 126 HG2 -0.05 -0.02 -0.05 -0.04 2.34 2.18 3hrdA1 GLU 126 HG3 0.05 -0.06 -0.05 -0.04 2.34 2.24 3hrdA1 LEU 127 H -0.11 0.57 0.35 -0.55 8.37 8.64 3hrdA1 LEU 127 HA -0.10 0.11 0.68 -0.75 4.35 4.29 3hrdA1 LEU 127 HB2 -0.71 0.03 -0.19 -0.04 1.64 0.72 3hrdA1 LEU 127 HB3 -0.37 -0.05 0.08 -0.04 1.64 1.25 3hrdA1 LEU 127 HG -0.22 -0.06 -0.03 -0.04 1.64 1.29 3hrdA1 LEU 127 HD13 -0.45 0.01 -0.10 -0.04 0.93 0.35 3hrdA1 LEU 127 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.66 3hrdA1 GLU 128 H -0.07 0.12 0.09 -0.55 8.60 8.20 3hrdA1 GLU 128 HA 0.01 0.05 0.52 -0.75 4.29 4.11 3hrdA1 GLU 128 HB2 -0.00 0.01 0.08 -0.04 2.09 2.13 3hrdA1 GLU 128 HB3 0.00 0.01 0.13 -0.04 1.99 2.09 3hrdA1 GLU 128 HG2 -0.02 -0.00 -0.50 -0.04 2.34 1.77 3hrdA1 GLU 128 HG3 0.01 -0.00 -0.05 -0.04 2.34 2.25 3hrdA1 GLY 129 H 0.03 0.13 0.16 -0.55 8.43 8.21 3hrdA1 GLY 129 HA2 -0.17 0.13 0.53 -0.51 4.01 3.99 3hrdA1 GLY 129 HA3 -0.15 -0.00 0.27 -0.51 4.01 3.61 3hrdA1 ILE 130 H -0.46 0.23 0.13 -0.55 8.25 7.60 3hrdA1 ILE 130 HA -0.26 0.09 0.76 -0.75 4.18 4.02 3hrdA1 ILE 130 HB -0.24 -0.05 0.16 -0.04 1.89 1.73 3hrdA1 ILE 130 HG12 -0.08 -0.03 -0.16 -0.04 1.49 1.17 3hrdA1 ILE 130 HG13 -0.11 0.13 -0.13 -0.04 1.21 1.06 3hrdA1 ILE 130 HG23 -0.08 -0.02 -0.09 -0.04 0.93 0.70 3hrdA1 ILE 130 HD13 -0.05 0.02 -0.06 -0.04 0.88 0.75 3hrdA1 PHE 131 H -0.06 0.12 0.16 -0.55 8.34 8.01 3hrdA1 PHE 131 HA -0.02 0.18 0.89 -0.75 4.62 4.91 3hrdA1 PHE 131 HB2 -0.01 0.01 -0.01 -0.04 3.15 3.09 3hrdA1 PHE 131 HB3 -0.02 0.02 0.10 -0.04 3.06 3.12 3hrdA1 PHE 131 HD2 -0.01 0.00 -0.14 -0.04 7.28 7.09 3hrdA1 PHE 131 HE2 -0.01 0.10 -0.13 -0.04 7.38 7.30 3hrdA1 PHE 131 HZ -0.00 -0.02 -0.08 -0.04 7.32 7.18 3hrdA1 THR 132 H 0.02 0.12 0.14 -0.55 8.28 8.01 3hrdA1 THR 132 HA 0.04 0.29 0.93 -0.75 4.39 4.90 3hrdA1 THR 132 HB 0.01 -0.04 0.11 -0.04 4.32 4.36 3hrdA1 THR 132 HG23 0.06 0.04 -0.11 -0.04 1.22 1.17 3hrdA1 MET 133 H -0.01 0.25 0.11 -0.55 8.47 8.28 3hrdA1 MET 133 HA 0.00 0.17 0.41 -0.75 4.52 4.34 3hrdA1 MET 133 HB2 -0.06 0.00 0.04 -0.04 2.15 2.09 3hrdA1 MET 133 HB3 -0.03 0.07 -0.01 -0.04 2.03 2.02 3hrdA1 MET 133 HG2 0.01 0.05 -0.09 -0.04 2.63 2.56 3hrdA1 MET 133 HG3 -0.01 -0.01 -0.03 -0.04 2.56 2.48 3hrdA1 MET 133 HE3 0.00 0.02 -0.11 -0.04 2.10 1.97 3hrdA1 GLU 134 H -0.04 0.04 -0.18 -0.55 8.60 7.88 3hrdA1 GLU 134 HA -0.07 0.14 0.36 -0.75 4.29 3.97 3hrdA1 GLU 134 HB2 -0.02 -0.07 0.05 -0.04 2.09 2.01 3hrdA1 GLU 134 HB3 -0.03 0.08 -0.04 -0.04 1.99 1.97 3hrdA1 GLU 134 HG2 -0.04 0.06 0.01 -0.04 2.34 2.33 3hrdA1 GLU 134 HG3 -0.08 0.07 -0.00 -0.04 2.34 2.29 3hrdA1 ARG 135 H -0.01 0.01 -0.22 -0.55 8.46 7.69 3hrdA1 ARG 135 HA -0.00 0.10 0.44 -0.75 4.34 4.11 3hrdA1 ARG 135 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 3hrdA1 ARG 135 HB3 -0.01 -0.06 0.12 -0.04 1.80 1.81 3hrdA1 ARG 135 HG2 -0.01 -0.01 -0.00 -0.04 1.67 1.61 3hrdA1 ARG 135 HG3 -0.02 0.09 -0.18 -0.04 1.67 1.51 3hrdA1 ARG 135 HD2 -0.00 0.02 0.14 -0.04 3.22 3.33 3hrdA1 ARG 135 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 3hrdA1 ALA 136 H -0.01 0.25 -0.29 -0.55 8.40 7.80 3hrdA1 ALA 136 HA 0.00 0.09 0.37 -0.75 4.34 4.05 3hrdA1 ALA 136 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 3hrdA1 LEU 137 H 0.01 0.37 -0.32 -0.55 8.37 7.88 3hrdA1 LEU 137 HA 0.05 0.02 0.42 -0.75 4.35 4.09 3hrdA1 LEU 137 HB2 -0.00 0.08 0.07 -0.04 1.64 1.75 3hrdA1 LEU 137 HB3 0.04 -0.07 0.04 -0.04 1.64 1.61 3hrdA1 LEU 137 HG 0.03 0.15 0.01 -0.04 1.64 1.79 3hrdA1 LEU 137 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.83 3hrdA1 LEU 137 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.86 3hrdA1 GLU 138 H 0.01 0.27 -0.44 -0.55 8.60 7.90 3hrdA1 GLU 138 HA 0.01 -0.03 0.53 -0.75 4.29 4.06 3hrdA1 GLU 138 HB2 0.01 0.27 0.23 -0.04 2.09 2.56 3hrdA1 GLU 138 HB3 0.01 -0.14 0.05 -0.04 1.99 1.86 3hrdA1 GLU 138 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 3hrdA1 GLU 138 HG3 -0.00 0.14 0.05 -0.04 2.34 2.49 3hrdA1 GLU 139 H 0.02 0.11 0.23 -0.55 8.60 8.42 3hrdA1 GLU 139 HA 0.03 0.17 0.35 -0.75 4.29 4.09 3hrdA1 GLU 139 HB2 0.03 0.02 0.18 -0.04 2.09 2.27 3hrdA1 GLU 139 HB3 0.02 -0.06 0.08 -0.04 1.99 1.99 3hrdA1 GLU 139 HG2 0.02 -0.05 0.08 -0.04 2.34 2.35 3hrdA1 GLU 139 HG3 0.02 0.00 0.06 -0.04 2.34 2.39 3hrdA1 ASP 140 H 0.01 -0.03 -0.41 -0.55 8.40 7.43 3hrdA1 ASP 140 HA 0.01 0.15 0.61 -0.75 4.63 4.65 3hrdA1 ASP 140 HB2 0.01 -0.00 0.08 -0.04 2.71 2.75 3hrdA1 ASP 140 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 3hrdA1 SER 141 H 0.01 0.44 -0.28 -0.55 8.46 8.08 3hrdA1 SER 141 HA 0.00 -0.03 0.46 -0.75 4.49 4.18 3hrdA1 SER 141 HB2 -0.00 -0.13 0.02 -0.04 3.95 3.80 3hrdA1 SER 141 HB3 0.00 -0.08 0.14 -0.04 3.93 3.95 3hrdA1 PRO 142 HA 0.01 0.05 0.36 -0.51 4.44 4.35 3hrdA1 PRO 142 HB2 0.09 0.06 -0.12 -0.04 2.28 2.27 3hrdA1 PRO 142 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.04 3hrdA1 PRO 142 HG2 0.07 0.03 0.01 -0.04 2.03 2.10 3hrdA1 PRO 142 HG3 0.03 -0.07 0.08 -0.04 2.03 2.02 3hrdA1 PRO 142 HD2 0.00 0.02 0.16 -0.04 3.68 3.83 3hrdA1 PRO 142 HD3 0.00 0.11 0.17 -0.04 3.65 3.90 3hrdA1 ALA 143 H 0.02 0.13 0.03 -0.55 8.40 8.03 3hrdA1 ALA 143 HA 0.01 0.07 0.51 -0.75 4.34 4.18 3hrdA1 ALA 143 HB3 0.02 0.07 -0.26 -0.04 1.41 1.20 3hrdA1 ILE 144 H -0.08 0.18 0.01 -0.55 8.25 7.81 3hrdA1 ILE 144 HA -0.21 0.04 0.32 -0.75 4.18 3.58 3hrdA1 ILE 144 HB -0.28 -0.03 0.02 -0.04 1.89 1.55 3hrdA1 ILE 144 HG12 -0.62 0.00 -0.07 -0.04 1.49 0.76 3hrdA1 ILE 144 HG13 -0.19 0.07 -0.04 -0.04 1.21 1.01 3hrdA1 ILE 144 HG23 -0.68 0.02 -0.04 -0.04 0.93 0.19 3hrdA1 ILE 144 HD13 -0.20 0.01 -0.32 -0.04 0.88 0.33 3hrdA1 HIS 145 H -0.12 0.21 -0.20 -0.55 8.41 7.76 3hrdA1 HIS 145 HA -0.13 0.14 0.72 -0.75 4.63 4.61 3hrdA1 HIS 145 HB2 -0.46 0.00 0.02 -0.04 3.26 2.79 3hrdA1 HIS 145 HB3 -0.17 -0.05 -0.00 -0.04 3.20 2.93 3hrdA1 HIS 145 HD2 -1.75 -0.06 -0.08 -0.04 6.97 5.03 3hrdA1 HIS 145 HE1 0.06 0.15 0.15 -0.04 7.75 8.07 3hrdA1 GLY 146 H 0.05 0.11 0.08 -0.55 8.43 8.12 3hrdA1 GLY 146 HA2 0.04 0.02 0.34 -0.51 4.01 3.90 3hrdA1 GLY 146 HA3 0.06 -0.03 0.40 -0.51 4.01 3.92 3hrdA1 ASP 147 H 0.05 0.07 0.22 -0.55 8.40 8.20 3hrdA1 ASP 147 HA 0.03 0.26 0.97 -0.75 4.63 5.13 3hrdA1 ASP 147 HB2 0.03 0.02 0.18 -0.04 2.71 2.90 3hrdA1 ASP 147 HB3 0.03 -0.01 0.01 -0.04 2.70 2.68 3hrdA1 THR 148 H 0.08 0.36 0.16 -0.55 8.28 8.33 3hrdA1 THR 148 HA 0.06 0.24 0.71 -0.75 4.39 4.64 3hrdA1 THR 148 HB 0.06 0.09 -0.11 -0.04 4.32 4.32 3hrdA1 THR 148 HG23 0.11 0.01 -0.05 -0.04 1.22 1.24 3hrdA1 ASN 149 H 0.09 0.27 0.14 -0.55 8.53 8.49 3hrdA1 ASN 149 HA 0.23 0.13 0.81 -0.75 4.76 5.17 3hrdA1 ASN 149 HB2 0.08 0.32 0.11 -0.04 2.88 3.35 3hrdA1 ASN 149 HB3 0.11 0.02 0.22 -0.04 2.79 3.10 3hrdA1 ASN 149 HD21 0.01 0.50 -0.01 -0.04 7.03 7.48 3hrdA1 ASN 149 HD22 0.03 0.25 0.07 -0.04 7.74 8.05 3hrdA1 ILE 150 H 0.13 0.04 -0.14 -0.55 8.25 7.74 3hrdA1 ILE 150 HA 0.13 0.06 0.61 -0.75 4.18 4.23 3hrdA1 ILE 150 HB 0.10 -0.01 0.08 -0.04 1.89 2.02 3hrdA1 ILE 150 HG12 0.11 0.01 -0.03 -0.04 1.49 1.55 3hrdA1 ILE 150 HG13 0.09 -0.03 0.01 -0.04 1.21 1.24 3hrdA1 ILE 150 HG23 0.08 0.00 -0.19 -0.04 0.93 0.78 3hrdA1 ILE 150 HD13 0.08 0.01 0.00 -0.04 0.88 0.93 3hrdA1 HIS 151 H 0.13 0.51 0.49 -0.55 8.41 9.00 3hrdA1 HIS 151 HA -0.02 0.15 0.72 -0.75 4.63 4.73 3hrdA1 HIS 151 HB2 -0.92 0.00 -0.11 -0.04 3.26 2.20 3hrdA1 HIS 151 HB3 -0.16 0.06 -0.10 -0.04 3.20 2.95 3hrdA1 HIS 151 HD2 0.04 -0.02 -0.19 -0.04 6.97 6.75 3hrdA1 HIS 151 HE1 -0.02 -0.07 -0.05 -0.04 7.75 7.57 3hrdA1 GLN 152 H 0.01 0.43 0.31 -0.55 8.47 8.68 3hrdA1 GLN 152 HA -0.18 0.20 0.75 -0.75 4.36 4.38 3hrdA1 GLN 152 HB2 -0.26 -0.09 -0.05 -0.04 2.15 1.71 3hrdA1 GLN 152 HB3 -0.27 0.03 -0.03 -0.04 2.02 1.71 3hrdA1 GLN 152 HG2 -1.40 0.08 -0.76 -0.04 2.40 0.27 3hrdA1 GLN 152 HG3 -0.64 -0.09 -0.30 -0.04 2.39 1.32 3hrdA1 GLN 152 HE21 -0.17 0.02 0.01 -0.04 6.97 6.78 3hrdA1 GLN 152 HE22 -0.25 -0.02 -0.01 -0.04 7.69 7.37 3hrdA1 VAL 153 H -0.09 0.30 0.18 -0.55 8.24 8.08 3hrdA1 VAL 153 HA -0.03 0.37 1.01 -0.75 4.13 4.73 3hrdA1 VAL 153 HB -0.01 -0.03 0.05 -0.04 2.12 2.09 3hrdA1 VAL 153 HG13 0.02 0.01 -0.03 -0.04 0.97 0.93 3hrdA1 VAL 153 HG23 0.03 -0.02 -0.21 -0.04 0.95 0.71 3hrdA1 LYS 154 H -0.04 0.57 0.39 -0.55 8.42 8.79 3hrdA1 LYS 154 HA -0.03 0.16 0.84 -0.75 4.32 4.54 3hrdA1 LYS 154 HB2 -0.10 -0.02 -0.05 -0.04 1.87 1.66 3hrdA1 LYS 154 HB3 -0.07 0.02 -0.01 -0.04 1.79 1.69 3hrdA1 LYS 154 HG2 -0.15 -0.12 -0.59 -0.04 1.46 0.56 3hrdA1 LYS 154 HG3 -0.16 -0.03 -0.30 -0.04 1.46 0.92 3hrdA1 LYS 154 HD2 -0.08 -0.01 -0.00 -0.04 1.69 1.55 3hrdA1 LYS 154 HD3 -0.07 0.21 0.16 -0.04 1.68 1.94 3hrdA1 LYS 154 HE2 -0.14 -0.04 -0.07 -0.04 2.99 2.69 3hrdA1 LYS 154 HE3 -0.15 -0.06 -0.08 -0.04 2.99 2.66 3hrdA1 HIS 155 H 0.04 0.26 0.16 -0.55 8.41 8.32 3hrdA1 HIS 155 HA -0.02 0.47 1.02 -0.75 4.63 5.35 3hrdA1 HIS 155 HB2 -0.01 0.00 -0.05 -0.04 3.26 3.16 3hrdA1 HIS 155 HB3 -0.01 -0.04 0.11 -0.04 3.20 3.22 3hrdA1 HIS 155 HD2 0.01 -0.04 -0.23 -0.04 6.97 6.66 3hrdA1 HIS 155 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.63 3hrdA1 LEU 156 H -0.39 0.57 0.35 -0.55 8.37 8.35 3hrdA1 LEU 156 HA -0.09 0.16 0.94 -0.75 4.35 4.62 3hrdA1 LEU 156 HB2 -0.10 -0.02 -0.05 -0.04 1.64 1.42 3hrdA1 LEU 156 HB3 -0.13 -0.07 0.13 -0.04 1.64 1.53 3hrdA1 LEU 156 HG -0.06 0.05 -0.02 -0.04 1.64 1.56 3hrdA1 LEU 156 HD13 -0.09 -0.01 -0.15 -0.04 0.93 0.64 3hrdA1 LEU 156 HD23 -0.03 0.02 -0.40 -0.04 0.89 0.44 3hrdA1 GLU 157 H 0.00 0.27 0.17 -0.55 8.60 8.50 3hrdA1 GLU 157 HA 0.00 0.16 1.08 -0.75 4.29 4.77 3hrdA1 GLU 157 HB2 0.27 -0.04 -0.04 -0.04 2.09 2.24 3hrdA1 GLU 157 HB3 0.12 0.00 0.18 -0.04 1.99 2.24 3hrdA1 GLU 157 HG2 0.11 -0.03 0.00 -0.04 2.34 2.38 3hrdA1 GLU 157 HG3 0.07 0.09 -0.13 -0.04 2.34 2.32 3hrdA1 TYR 158 H 0.09 0.69 0.36 -0.55 8.29 8.88 3hrdA1 TYR 158 HA -0.02 0.12 0.93 -0.75 4.56 4.84 3hrdA1 TYR 158 HB2 -0.04 0.23 0.01 -0.04 3.06 3.22 3hrdA1 TYR 158 HB3 -0.03 -0.14 0.20 -0.04 2.98 2.97 3hrdA1 TYR 158 HD2 -0.03 -0.04 -0.09 -0.04 7.15 6.95 3hrdA1 TYR 158 HE2 -0.03 0.03 -0.05 -0.04 6.85 6.76 3hrdA1 GLY 159 H -0.41 0.12 0.18 -0.55 8.43 7.78 3hrdA1 GLY 159 HA2 -0.29 0.03 0.40 -0.51 4.01 3.64 3hrdA1 GLY 159 HA3 -0.39 0.21 0.60 -0.51 4.01 3.92 3hrdA1 ASP 160 H -0.13 0.21 0.14 -0.55 8.40 8.07 3hrdA1 ASP 160 HA -0.03 0.16 0.76 -0.75 4.63 4.76 3hrdA1 ASP 160 HB2 -0.05 0.13 -0.18 -0.04 2.71 2.57 3hrdA1 ASP 160 HB3 -0.05 0.01 0.15 -0.04 2.70 2.76 3hrdA1 VAL 161 H -0.00 0.28 0.02 -0.55 8.24 7.99 3hrdA1 VAL 161 HA -0.19 0.10 0.36 -0.75 4.13 3.65 3hrdA1 VAL 161 HB 0.15 0.04 -0.10 -0.04 2.12 2.17 3hrdA1 VAL 161 HG13 -0.05 0.06 -0.20 -0.04 0.97 0.74 3hrdA1 VAL 161 HG23 0.13 0.01 -0.03 -0.04 0.95 1.02 3hrdA1 ASP 162 H 0.07 0.09 -0.17 -0.55 8.40 7.84 3hrdA1 ASP 162 HA 0.19 0.12 0.38 -0.75 4.63 4.57 3hrdA1 ASP 162 HB2 0.05 -0.04 0.02 -0.04 2.71 2.70 3hrdA1 ASP 162 HB3 0.06 0.07 -0.04 -0.04 2.70 2.75 3hrdA1 ALA 163 H 0.02 0.07 -0.27 -0.55 8.40 7.67 3hrdA1 ALA 163 HA 0.03 0.10 0.44 -0.75 4.34 4.16 3hrdA1 ALA 163 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 3hrdA1 ALA 164 H -0.06 0.40 -0.08 -0.55 8.40 8.12 3hrdA1 ALA 164 HA -0.07 0.04 0.30 -0.75 4.34 3.86 3hrdA1 ALA 164 HB3 -0.22 -0.00 -0.03 -0.04 1.41 1.11 3hrdA1 PHE 165 H -0.10 0.59 -0.12 -0.55 8.34 8.16 3hrdA1 PHE 165 HA 0.01 -0.03 0.26 -0.75 4.62 4.11 3hrdA1 PHE 165 HB2 0.01 0.11 0.02 -0.04 3.15 3.25 3hrdA1 PHE 165 HB3 0.01 -0.01 -0.06 -0.04 3.06 2.97 3hrdA1 PHE 165 HD2 0.02 0.04 -0.10 -0.04 7.28 7.20 3hrdA1 PHE 165 HE2 0.03 -0.06 -0.26 -0.04 7.38 7.05 3hrdA1 PHE 165 HZ 0.04 0.14 -0.16 -0.04 7.32 7.30 3hrdA1 LYS 166 H 0.10 0.29 -0.63 -0.55 8.42 7.63 3hrdA1 LYS 166 HA 0.08 0.06 0.48 -0.75 4.32 4.19 3hrdA1 LYS 166 HB2 0.04 0.21 0.10 -0.04 1.87 2.18 3hrdA1 LYS 166 HB3 0.04 -0.06 0.06 -0.04 1.79 1.79 3hrdA1 LYS 166 HG2 0.05 -0.05 0.01 -0.04 1.46 1.43 3hrdA1 LYS 166 HG3 0.09 0.00 -0.02 -0.04 1.46 1.49 3hrdA1 LYS 166 HD2 0.04 -0.06 -0.01 -0.04 1.69 1.62 3hrdA1 LYS 166 HD3 0.04 0.04 0.04 -0.04 1.68 1.76 3hrdA1 LYS 166 HE2 0.02 0.02 0.00 -0.04 2.99 3.00 3hrdA1 LYS 166 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 3hrdA1 GLN 167 H 0.02 0.63 -0.19 -0.55 8.47 8.38 3hrdA1 GLN 167 HA 0.01 0.10 0.64 -0.75 4.36 4.37 3hrdA1 GLN 167 HB2 -0.01 0.02 -0.00 -0.04 2.15 2.11 3hrdA1 GLN 167 HB3 -0.00 -0.09 0.12 -0.04 2.02 2.00 3hrdA1 GLN 167 HG2 -0.01 0.13 0.04 -0.04 2.40 2.52 3hrdA1 GLN 167 HG3 -0.01 -0.09 -0.03 -0.04 2.39 2.21 3hrdA1 GLN 167 HE21 0.01 -0.07 -0.07 -0.04 6.97 6.79 3hrdA1 GLN 167 HE22 0.00 0.14 -0.04 -0.04 7.69 7.75 3hrdA1 CYS 168 H 0.06 0.32 -0.44 -0.55 8.50 7.89 3hrdA1 CYS 168 HA 0.02 0.03 0.56 -0.75 4.58 4.43 3hrdA1 CYS 168 HB2 0.12 0.16 0.01 -0.04 2.97 3.22 3hrdA1 CYS 168 HB3 0.07 0.05 0.08 -0.04 2.97 3.13 3hrdA1 ASP 169 H 0.02 0.27 0.33 -0.55 8.40 8.47 3hrdA1 ASP 169 HA 0.02 0.16 0.69 -0.75 4.63 4.74 3hrdA1 ASP 169 HB2 0.02 -0.02 0.06 -0.04 2.71 2.73 3hrdA1 ASP 169 HB3 0.01 0.02 0.10 -0.04 2.70 2.80 3hrdA1 ILE 170 H 0.04 0.43 0.22 -0.55 8.25 8.39 3hrdA1 ILE 170 HA 0.04 0.16 0.77 -0.75 4.18 4.39 3hrdA1 ILE 170 HB 0.02 0.07 -0.16 -0.04 1.89 1.78 3hrdA1 ILE 170 HG12 0.03 0.01 -0.12 -0.04 1.49 1.36 3hrdA1 ILE 170 HG13 0.04 -0.03 -0.39 -0.04 1.21 0.79 3hrdA1 ILE 170 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.75 3hrdA1 ILE 170 HD13 0.03 -0.03 -0.01 -0.04 0.88 0.83 3hrdA1 VAL 171 H 0.04 0.27 0.10 -0.55 8.24 8.10 3hrdA1 VAL 171 HA 0.12 0.32 0.97 -0.75 4.13 4.78 3hrdA1 VAL 171 HB 0.04 -0.02 0.04 -0.04 2.12 2.14 3hrdA1 VAL 171 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.65 3hrdA1 VAL 171 HG23 0.18 -0.02 -0.25 -0.04 0.95 0.82 3hrdA1 VAL 172 H 0.09 0.59 0.31 -0.55 8.24 8.67 3hrdA1 VAL 172 HA 0.04 0.17 0.98 -0.75 4.13 4.57 3hrdA1 VAL 172 HB 0.07 0.01 0.01 -0.04 2.12 2.16 3hrdA1 VAL 172 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 3hrdA1 VAL 172 HG23 0.09 0.03 0.09 -0.04 0.95 1.12 3hrdA1 GLU 173 H 0.03 0.26 0.20 -0.55 8.60 8.55 3hrdA1 GLU 173 HA 0.07 0.40 1.15 -0.75 4.29 5.16 3hrdA1 GLU 173 HB2 -0.01 -0.04 -0.13 -0.04 2.09 1.87 3hrdA1 GLU 173 HB3 -0.00 -0.03 0.08 -0.04 1.99 1.99 3hrdA1 GLU 173 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.22 3hrdA1 GLU 173 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 3hrdA1 ASP 174 H 0.12 0.63 0.40 -0.55 8.40 9.00 3hrdA1 ASP 174 HA -0.05 0.08 0.66 -0.75 4.63 4.57 3hrdA1 ASP 174 HB2 -0.05 -0.04 -0.16 -0.04 2.71 2.43 3hrdA1 ASP 174 HB3 -0.57 0.05 -0.08 -0.04 2.70 2.05 3hrdA1 THR 175 H -0.10 0.19 0.21 -0.55 8.28 8.03 3hrdA1 THR 175 HA 0.15 0.21 1.07 -0.75 4.39 5.06 3hrdA1 THR 175 HB 0.05 -0.02 0.16 -0.04 4.32 4.46 3hrdA1 THR 175 HG23 0.02 -0.01 -0.21 -0.04 1.22 0.98 3hrdA1 TYR 176 H 0.21 0.85 0.40 -0.55 8.29 9.20 3hrdA1 TYR 176 HA 0.01 0.18 0.93 -0.75 4.56 4.93 3hrdA1 TYR 176 HB2 -0.00 -0.03 0.09 -0.04 3.06 3.08 3hrdA1 TYR 176 HB3 -0.00 -0.01 -0.01 -0.04 2.98 2.92 3hrdA1 TYR 176 HD2 0.02 0.08 -0.05 -0.04 7.15 7.15 3hrdA1 TYR 176 HE2 0.03 -0.00 -0.04 -0.04 6.85 6.80 3hrdA1 SER 177 H 0.11 0.31 0.24 -0.55 8.46 8.58 3hrdA1 SER 177 HA 0.06 0.22 0.83 -0.75 4.49 4.85 3hrdA1 SER 177 HB2 0.03 0.11 0.19 -0.04 3.95 4.24 3hrdA1 SER 177 HB3 0.02 -0.03 -0.16 -0.04 3.93 3.72 3hrdA1 THR 178 H 0.05 0.54 0.43 -0.55 8.28 8.75 3hrdA1 THR 178 HA 0.15 0.17 0.93 -0.75 4.39 4.88 3hrdA1 THR 178 HB 0.02 -0.01 0.12 -0.04 4.32 4.41 3hrdA1 THR 178 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.10 3hrdA1 HIS 179 H 0.55 0.09 0.11 -0.55 8.41 8.61 3hrdA1 HIS 179 HA -0.01 0.20 0.81 -0.75 4.63 4.87 3hrdA1 HIS 179 HB2 -0.02 -0.07 0.19 -0.04 3.26 3.32 3hrdA1 HIS 179 HB3 -0.02 0.03 0.03 -0.04 3.20 3.19 3hrdA1 HIS 179 HD2 -0.03 0.10 -0.04 -0.04 6.97 6.95 3hrdA1 HIS 179 HE1 -0.06 0.00 -0.01 -0.04 7.75 7.64 3hrdA1 ARG 180 H 0.08 0.15 0.16 -0.55 8.46 8.30 3hrdA1 ARG 180 HA -0.06 0.32 0.76 -0.75 4.34 4.61 3hrdA1 ARG 180 HB2 0.01 -0.02 0.09 -0.04 1.90 1.94 3hrdA1 ARG 180 HB3 0.01 -0.04 0.13 -0.04 1.80 1.87 3hrdA1 ARG 180 HG2 0.01 0.00 -0.10 -0.04 1.67 1.54 3hrdA1 ARG 180 HG3 -0.00 0.14 0.02 -0.04 1.67 1.79 3hrdA1 ARG 180 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 3hrdA1 ARG 180 HD3 0.02 0.07 -0.06 -0.04 3.22 3.20 3hrdA1 LEU 181 H -0.05 0.16 0.23 -0.55 8.37 8.15 3hrdA1 LEU 181 HA -0.02 0.23 0.89 -0.75 4.35 4.69 3hrdA1 LEU 181 HB2 -0.24 -0.08 -0.05 -0.04 1.64 1.23 3hrdA1 LEU 181 HB3 -0.03 0.06 0.03 -0.04 1.64 1.65 3hrdA1 LEU 181 HG -0.31 0.14 -0.32 -0.04 1.64 1.11 3hrdA1 LEU 181 HD13 -0.74 -0.04 -0.38 -0.04 0.93 -0.27 3hrdA1 LEU 181 HD23 -0.24 0.00 -0.07 -0.04 0.89 0.53 3hrdA1 THR 182 H 0.07 0.24 0.14 -0.55 8.28 8.19 3hrdA1 THR 182 HA -0.05 0.22 0.97 -0.75 4.39 4.79 3hrdA1 THR 182 HB 0.00 0.05 -0.08 -0.04 4.32 4.25 3hrdA1 THR 182 HG23 -0.06 -0.02 -0.09 -0.04 1.22 1.01 3hrdA1 HIS 183 H -0.26 0.23 0.11 -0.55 8.41 7.94 3hrdA1 HIS 183 HA -0.94 0.05 0.30 -0.75 4.63 3.29 3hrdA1 HIS 183 HB2 -0.50 -0.04 0.08 -0.04 3.26 2.76 3hrdA1 HIS 183 HB3 -0.15 0.01 -0.02 -0.04 3.20 2.99 3hrdA1 HIS 183 HD2 -0.38 0.06 -0.11 -0.04 6.97 6.49 3hrdA1 HIS 183 HE1 -0.05 0.03 -0.46 -0.04 7.75 7.22 3hrdA1 MET 184 H -0.46 0.06 -0.17 -0.55 8.47 7.34 3hrdA1 MET 184 HA -0.41 0.05 0.23 -0.75 4.52 3.64 3hrdA1 MET 184 HB2 -0.13 -0.00 -0.23 -0.04 2.15 1.75 3hrdA1 MET 184 HB3 -0.12 0.11 0.06 -0.04 2.03 2.03 3hrdA1 MET 184 HG2 -0.07 -0.02 -0.01 -0.04 2.63 2.49 3hrdA1 MET 184 HG3 -0.08 0.01 -0.02 -0.04 2.56 2.43 3hrdA1 MET 184 HE3 -0.06 -0.00 -0.04 -0.04 2.10 1.96 3hrdA1 PHE 185 H -1.26 -0.03 -0.22 -0.55 8.34 6.28 3hrdA1 PHE 185 HA 0.28 0.02 0.39 -0.75 4.62 4.55 3hrdA1 PHE 185 HB2 0.11 0.25 -0.04 -0.04 3.15 3.43 3hrdA1 PHE 185 HB3 0.28 -0.22 -0.30 -0.04 3.06 2.78 3hrdA1 PHE 185 HD2 0.07 0.06 -0.27 -0.04 7.28 7.11 3hrdA1 PHE 185 HE2 -0.11 -0.10 -0.04 -0.04 7.38 7.08 3hrdA1 PHE 185 HZ -0.04 0.06 -0.02 -0.04 7.32 7.28 3hrdA1 ILE 186 H 0.22 0.09 0.13 -0.55 8.25 8.15 3hrdA1 ILE 186 HA 0.07 0.13 0.33 -0.75 4.18 3.95 3hrdA1 ILE 186 HB 0.04 -0.03 0.07 -0.04 1.89 1.93 3hrdA1 ILE 186 HG12 0.10 -0.05 0.10 -0.04 1.49 1.59 3hrdA1 ILE 186 HG13 0.04 -0.01 0.03 -0.04 1.21 1.23 3hrdA1 ILE 186 HG23 0.00 -0.00 0.01 -0.04 0.93 0.90 3hrdA1 ILE 186 HD13 0.02 0.03 -0.08 -0.04 0.88 0.81 3hrdA1 GLU 187 H 0.17 0.23 -0.14 -0.55 8.60 8.32 3hrdA1 GLU 187 HA 0.02 0.21 0.84 -0.75 4.29 4.61 3hrdA1 GLU 187 HB2 -0.14 -0.04 0.09 -0.04 2.09 1.96 3hrdA1 GLU 187 HB3 0.01 -0.05 0.18 -0.04 1.99 2.10 3hrdA1 GLU 187 HG2 0.03 0.40 -0.42 -0.04 2.34 2.31 3hrdA1 GLU 187 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.26 3hrdA1 PRO 188 HA 0.29 0.01 0.36 -0.51 4.44 4.59 3hrdA1 PRO 188 HB2 0.08 0.12 -0.01 -0.04 2.28 2.43 3hrdA1 PRO 188 HB3 0.10 -0.03 -0.10 -0.04 2.02 1.95 3hrdA1 PRO 188 HG2 0.05 -0.01 0.08 -0.04 2.03 2.11 3hrdA1 PRO 188 HG3 0.09 0.03 0.02 -0.04 2.03 2.12 3hrdA1 PRO 188 HD2 0.04 0.03 0.20 -0.04 3.68 3.92 3hrdA1 PRO 188 HD3 0.06 0.48 0.37 -0.04 3.65 4.51 3hrdA1 ASP 189 H 0.15 0.07 0.15 -0.55 8.40 8.22 3hrdA1 ASP 189 HA -0.05 0.04 0.46 -0.75 4.63 4.32 3hrdA1 ASP 189 HB2 0.06 -0.04 0.11 -0.04 2.71 2.80 3hrdA1 ASP 189 HB3 0.01 -0.06 0.06 -0.04 2.70 2.66 3hrdA1 ALA 190 H -0.01 0.16 0.35 -0.55 8.40 8.36 3hrdA1 ALA 190 HA 0.04 0.34 0.89 -0.75 4.34 4.86 3hrdA1 ALA 190 HB3 0.07 0.02 -0.01 -0.04 1.41 1.44 3hrdA1 GLY 191 H 0.04 0.70 0.37 -0.55 8.43 9.00 3hrdA1 GLY 191 HA2 -0.01 0.21 0.76 -0.51 4.01 4.45 3hrdA1 GLY 191 HA3 -0.02 -0.11 0.37 -0.51 4.01 3.75 3hrdA1 VAL 192 H -0.02 0.58 0.34 -0.55 8.24 8.59 3hrdA1 VAL 192 HA 0.05 0.36 0.92 -0.75 4.13 4.70 3hrdA1 VAL 192 HB 0.20 -0.08 0.02 -0.04 2.12 2.21 3hrdA1 VAL 192 HG13 0.29 0.02 -0.28 -0.04 0.97 0.96 3hrdA1 VAL 192 HG23 0.12 -0.01 -0.23 -0.04 0.95 0.78 3hrdA1 SER 193 H 0.01 0.51 0.30 -0.55 8.46 8.74 3hrdA1 SER 193 HA -0.24 0.25 1.15 -0.75 4.49 4.90 3hrdA1 SER 193 HB2 -0.24 0.12 0.10 -0.04 3.95 3.89 3hrdA1 SER 193 HB3 -0.14 -0.15 -0.03 -0.04 3.93 3.57 3hrdA1 TYR 194 H -0.62 0.62 0.36 -0.55 8.29 8.10 3hrdA1 TYR 194 HA -0.18 0.16 0.24 -0.75 4.56 4.02 3hrdA1 TYR 194 HB2 -0.23 0.12 -0.04 -0.04 3.06 2.87 3hrdA1 TYR 194 HB3 -0.30 0.08 -0.06 -0.04 2.98 2.67 3hrdA1 TYR 194 HD2 -0.32 0.09 -0.79 -0.04 7.15 6.10 3hrdA1 TYR 194 HE2 -0.21 -0.05 -0.21 -0.04 6.85 6.34 3hrdA1 TYR 195 H 0.18 0.29 0.01 -0.55 8.29 8.21 3hrdA1 TYR 195 HA -0.09 0.19 0.48 -0.75 4.56 4.39 3hrdA1 TYR 195 HB2 -0.00 0.07 0.06 -0.04 3.06 3.15 3hrdA1 TYR 195 HB3 -0.01 -0.01 -0.15 -0.04 2.98 2.76 3hrdA1 TYR 195 HD2 -0.03 0.13 -0.20 -0.04 7.15 7.01 3hrdA1 TYR 195 HE2 -0.01 0.12 -0.07 -0.04 6.85 6.84 3hrdA1 ASP 196 H 0.06 0.48 0.06 -0.55 8.40 8.46 3hrdA1 ASP 196 HA 0.20 0.21 0.53 -0.75 4.63 4.82 3hrdA1 ASP 196 HB2 0.11 -0.12 0.16 -0.04 2.71 2.82 3hrdA1 ASP 196 HB3 0.21 0.09 0.01 -0.04 2.70 2.97 3hrdA1 ASN 197 H 0.06 0.14 0.12 -0.55 8.53 8.30 3hrdA1 ASN 197 HA 0.03 0.15 0.36 -0.75 4.76 4.56 3hrdA1 ASN 197 HB2 0.03 -0.05 0.09 -0.04 2.88 2.90 3hrdA1 ASN 197 HB3 0.02 0.05 0.05 -0.04 2.79 2.87 3hrdA1 ASN 197 HD21 0.03 0.03 0.03 -0.04 7.03 7.08 3hrdA1 ASN 197 HD22 0.03 -0.02 0.04 -0.04 7.74 7.75 3hrdA1 GLU 198 H 0.04 -0.01 -0.32 -0.55 8.60 7.76 3hrdA1 GLU 198 HA 0.01 0.24 0.72 -0.75 4.29 4.51 3hrdA1 GLU 198 HB2 0.02 -0.06 0.02 -0.04 2.09 2.02 3hrdA1 GLU 198 HB3 0.01 0.06 0.15 -0.04 1.99 2.17 3hrdA1 GLU 198 HG2 0.01 0.02 -0.01 -0.04 2.34 2.33 3hrdA1 GLU 198 HG3 0.01 0.07 -0.10 -0.04 2.34 2.29 3hrdA1 GLY 199 H 0.05 0.65 -0.51 -0.55 8.43 8.07 3hrdA1 GLY 199 HA2 0.04 0.10 0.19 -0.51 4.01 3.83 3hrdA1 GLY 199 HA3 0.01 0.11 0.43 -0.51 4.01 4.05 3hrdA1 MET 200 H 0.06 -0.09 -0.38 -0.55 8.47 7.51 3hrdA1 MET 200 HA 0.04 0.17 0.49 -0.75 4.52 4.47 3hrdA1 MET 200 HB2 0.00 0.06 -0.05 -0.04 2.15 2.13 3hrdA1 MET 200 HB3 0.00 -0.18 0.03 -0.04 2.03 1.84 3hrdA1 MET 200 HG2 -0.04 -0.08 -0.14 -0.04 2.63 2.33 3hrdA1 MET 200 HG3 -0.09 0.09 -0.53 -0.04 2.56 1.99 3hrdA1 MET 200 HE3 -0.02 0.01 -0.07 -0.04 2.10 1.97 3hrdA1 LEU 201 H 0.01 0.28 0.23 -0.55 8.37 8.35 3hrdA1 LEU 201 HA -0.49 0.08 0.46 -0.75 4.35 3.64 3hrdA1 LEU 201 HB2 -0.06 0.09 0.16 -0.04 1.64 1.78 3hrdA1 LEU 201 HB3 -0.12 0.05 0.25 -0.04 1.64 1.77 3hrdA1 LEU 201 HG -0.30 -0.07 -0.22 -0.04 1.64 1.01 3hrdA1 LEU 201 HD13 -0.81 0.02 -0.09 -0.04 0.93 0.00 3hrdA1 LEU 201 HD23 -0.11 -0.00 -0.07 -0.04 0.89 0.66 3hrdA1 THR 202 H -0.56 0.68 0.44 -0.55 8.28 8.29 3hrdA1 THR 202 HA -0.32 0.29 1.09 -0.75 4.39 4.69 3hrdA1 THR 202 HB -1.34 0.01 -0.01 -0.04 4.32 2.93 3hrdA1 THR 202 HG23 -0.28 -0.03 -0.16 -0.04 1.22 0.70 3hrdA1 VAL 203 H -0.26 0.58 0.30 -0.55 8.24 8.31 3hrdA1 VAL 203 HA -0.24 0.26 0.97 -0.75 4.13 4.37 3hrdA1 VAL 203 HB -0.17 -0.08 0.09 -0.04 2.12 1.92 3hrdA1 VAL 203 HG13 -0.12 -0.04 -0.22 -0.04 0.97 0.55 3hrdA1 VAL 203 HG23 -0.20 0.02 -0.25 -0.04 0.95 0.47 3hrdA1 VAL 204 H -0.11 0.81 0.33 -0.55 8.24 8.72 3hrdA1 VAL 204 HA -0.14 0.22 0.89 -0.75 4.13 4.35 3hrdA1 VAL 204 HB -0.22 0.03 0.21 -0.04 2.12 2.10 3hrdA1 VAL 204 HG13 -0.69 -0.01 -0.14 -0.04 0.97 0.08 3hrdA1 VAL 204 HG23 -0.11 0.00 -0.06 -0.04 0.95 0.74 3hrdA1 VAL 205 H -0.10 0.59 0.38 -0.55 8.24 8.56 3hrdA1 VAL 205 HA -0.05 0.24 1.08 -0.75 4.13 4.65 3hrdA1 VAL 205 HB -0.08 0.01 -0.37 -0.04 2.12 1.64 3hrdA1 VAL 205 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.62 3hrdA1 VAL 205 HG23 -0.05 0.04 -0.01 -0.04 0.95 0.89 3hrdA1 SER 206 H -0.03 0.51 0.35 -0.55 8.46 8.75 3hrdA1 SER 206 HA -0.03 0.10 0.65 -0.75 4.49 4.46 3hrdA1 SER 206 HB2 0.01 -0.01 0.24 -0.04 3.95 4.14 3hrdA1 SER 206 HB3 -0.07 -0.09 0.35 -0.04 3.93 4.07 3hrdA1 THR 207 H -0.06 0.34 0.24 -0.55 8.28 8.25 3hrdA1 THR 207 HA -0.08 0.23 0.73 -0.75 4.39 4.52 3hrdA1 THR 207 HB -0.04 0.05 -0.34 -0.04 4.32 3.94 3hrdA1 THR 207 HG23 -0.03 0.04 -0.20 -0.04 1.22 0.99 3hrdA1 GLN 208 H -0.03 0.45 0.22 -0.55 8.47 8.57 3hrdA1 GLN 208 HA -0.05 0.22 0.89 -0.75 4.36 4.67 3hrdA1 GLN 208 HB2 -0.03 0.05 -0.13 -0.04 2.15 2.00 3hrdA1 GLN 208 HB3 -0.05 0.00 0.07 -0.04 2.02 2.00 3hrdA1 GLN 208 HG2 -0.12 0.06 -0.21 -0.04 2.40 2.09 3hrdA1 GLN 208 HG3 -0.10 0.11 -0.27 -0.04 2.39 2.09 3hrdA1 GLN 208 HE21 -0.10 -0.03 -0.07 -0.04 6.97 6.73 3hrdA1 GLN 208 HE22 -0.07 0.16 -0.06 -0.04 7.69 7.68 3hrdA1 ASN 209 H 0.03 0.05 -0.01 -0.55 8.53 8.05 3hrdA1 ASN 209 HA 0.08 0.22 0.74 -0.75 4.76 5.04 3hrdA1 ASN 209 HB2 0.16 -0.10 0.18 -0.04 2.88 3.07 3hrdA1 ASN 209 HB3 0.07 0.14 -0.08 -0.04 2.79 2.88 3hrdA1 ASN 209 HD21 -0.06 0.56 0.17 -0.04 7.03 7.67 3hrdA1 ASN 209 HD22 -0.10 -0.01 0.04 -0.04 7.74 7.62 3hrdA1 PRO 210 HA -0.03 0.03 0.32 -0.51 4.44 4.26 3hrdA1 PRO 210 HB2 -0.13 0.18 -0.07 -0.04 2.28 2.23 3hrdA1 PRO 210 HB3 -0.05 0.02 -0.05 -0.04 2.02 1.90 3hrdA1 PRO 210 HG2 0.14 -0.02 0.07 -0.04 2.03 2.19 3hrdA1 PRO 210 HG3 0.03 0.11 0.04 -0.04 2.03 2.17 3hrdA1 PRO 210 HD2 0.07 0.21 0.01 -0.04 3.68 3.93 3hrdA1 PRO 210 HD3 0.02 0.15 -0.09 -0.04 3.65 3.68 3hrdA1 HIS 211 H 0.21 0.14 -0.17 -0.55 8.41 8.05 3hrdA1 HIS 211 HA -0.01 0.13 0.47 -0.75 4.63 4.47 3hrdA1 HIS 211 HB2 0.04 -0.03 0.06 -0.04 3.26 3.29 3hrdA1 HIS 211 HB3 0.02 0.06 0.00 -0.04 3.20 3.24 3hrdA1 HIS 211 HD2 -0.00 0.03 0.03 -0.04 6.97 6.98 3hrdA1 HIS 211 HE1 -0.01 0.02 0.02 -0.04 7.75 7.74 3hrdA1 TYR 212 H 0.23 0.18 -0.22 -0.55 8.29 7.93 3hrdA1 TYR 212 HA 0.04 0.11 0.51 -0.75 4.56 4.46 3hrdA1 TYR 212 HB2 0.05 0.01 0.10 -0.04 3.06 3.17 3hrdA1 TYR 212 HB3 0.04 0.13 0.19 -0.04 2.98 3.30 3hrdA1 TYR 212 HD2 0.02 0.04 -0.03 -0.04 7.15 7.14 3hrdA1 TYR 212 HE2 0.00 0.06 -0.12 -0.04 6.85 6.76 3hrdA1 ASP 213 H 0.06 0.40 -0.08 -0.55 8.40 8.24 3hrdA1 ASP 213 HA -0.34 -0.03 0.27 -0.75 4.63 3.77 3hrdA1 ASP 213 HB2 -0.09 0.20 0.07 -0.04 2.71 2.85 3hrdA1 ASP 213 HB3 -0.12 -0.07 -0.08 -0.04 2.70 2.40 3hrdA1 ARG 214 H -0.12 0.47 -0.33 -0.55 8.46 7.93 3hrdA1 ARG 214 HA -0.14 0.01 0.31 -0.75 4.34 3.76 3hrdA1 ARG 214 HB2 -0.16 -0.02 0.09 -0.04 1.90 1.77 3hrdA1 ARG 214 HB3 -0.10 0.10 0.18 -0.04 1.80 1.93 3hrdA1 ARG 214 HG2 -0.09 -0.12 -0.14 -0.04 1.67 1.28 3hrdA1 ARG 214 HG3 -0.11 0.34 0.08 -0.04 1.67 1.94 3hrdA1 ARG 214 HD2 -0.04 -0.01 0.04 -0.04 3.22 3.18 3hrdA1 ARG 214 HD3 -0.04 -0.13 0.01 -0.04 3.22 3.02 3hrdA1 GLY 215 H -0.10 0.42 -0.08 -0.55 8.43 8.12 3hrdA1 GLY 215 HA2 -0.05 0.01 0.35 -0.51 4.01 3.80 3hrdA1 GLY 215 HA3 -0.07 0.06 0.33 -0.51 4.01 3.82 3hrdA1 GLU 216 H -0.28 0.37 -0.39 -0.55 8.60 7.75 3hrdA1 GLU 216 HA 0.07 0.08 0.42 -0.75 4.29 4.10 3hrdA1 GLU 216 HB2 -0.33 0.09 0.08 -0.04 2.09 1.88 3hrdA1 GLU 216 HB3 -0.17 -0.05 -0.05 -0.04 1.99 1.68 3hrdA1 GLU 216 HG2 -0.71 0.19 -0.03 -0.04 2.34 1.74 3hrdA1 GLU 216 HG3 -0.72 -0.12 -0.09 -0.04 2.34 1.36 3hrdA1 VAL 217 H -0.17 0.56 -0.03 -0.55 8.24 8.04 3hrdA1 VAL 217 HA -0.15 -0.02 0.31 -0.75 4.13 3.51 3hrdA1 VAL 217 HB -0.15 0.11 0.06 -0.04 2.12 2.10 3hrdA1 VAL 217 HG13 -0.14 0.01 -0.26 -0.04 0.97 0.54 3hrdA1 VAL 217 HG23 -0.19 -0.01 -0.18 -0.04 0.95 0.54 3hrdA1 ALA 218 H -0.08 0.73 -0.14 -0.55 8.40 8.35 3hrdA1 ALA 218 HA -0.06 0.03 0.27 -0.75 4.34 3.82 3hrdA1 ALA 218 HB3 -0.05 0.11 -0.12 -0.04 1.41 1.31 3hrdA1 GLY 219 H -0.01 0.41 -0.36 -0.55 8.43 7.93 3hrdA1 GLY 219 HA2 -0.01 0.02 0.46 -0.51 4.01 3.97 3hrdA1 GLY 219 HA3 0.02 0.05 0.34 -0.51 4.01 3.91 3hrdA1 MET 220 H 0.07 0.42 -0.20 -0.55 8.47 8.22 3hrdA1 MET 220 HA 0.13 0.15 0.55 -0.75 4.52 4.60 3hrdA1 MET 220 HB2 0.20 -0.06 0.04 -0.04 2.15 2.29 3hrdA1 MET 220 HB3 -0.04 0.07 0.15 -0.04 2.03 2.17 3hrdA1 MET 220 HG2 -0.05 0.03 -0.33 -0.04 2.63 2.24 3hrdA1 MET 220 HG3 0.12 0.08 -0.02 -0.04 2.56 2.70 3hrdA1 MET 220 HE3 -0.11 0.01 -0.09 -0.04 2.10 1.87 3hrdA1 LEU 221 H -0.09 0.55 -0.08 -0.55 8.37 8.20 3hrdA1 LEU 221 HA -0.32 0.11 0.59 -0.75 4.35 3.98 3hrdA1 LEU 221 HB2 -0.14 0.01 -0.02 -0.04 1.64 1.45 3hrdA1 LEU 221 HB3 -0.28 0.02 0.07 -0.04 1.64 1.40 3hrdA1 LEU 221 HG -0.18 -0.01 -0.06 -0.04 1.64 1.36 3hrdA1 LEU 221 HD13 -0.11 -0.01 -0.12 -0.04 0.93 0.65 3hrdA1 LEU 221 HD23 -0.61 0.01 -0.13 -0.04 0.89 0.11 3hrdA1 ALA 222 H -0.06 0.09 -0.73 -0.55 8.40 7.15 3hrdA1 ALA 222 HA -0.03 -0.03 0.29 -0.75 4.34 3.81 3hrdA1 ALA 222 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.32 3hrdA1 LEU 223 H -0.04 0.70 0.07 -0.55 8.37 8.55 3hrdA1 LEU 223 HA -0.01 0.20 0.84 -0.75 4.35 4.62 3hrdA1 LEU 223 HB2 -0.04 -0.12 -0.10 -0.04 1.64 1.34 3hrdA1 LEU 223 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.57 3hrdA1 LEU 223 HG -0.03 0.22 -0.49 -0.04 1.64 1.29 3hrdA1 LEU 223 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 3hrdA1 LEU 223 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 3hrdA1 PRO 224 HA -0.01 0.10 0.54 -0.51 4.44 4.56 3hrdA1 PRO 224 HB2 -0.01 -0.13 0.03 -0.04 2.28 2.14 3hrdA1 PRO 224 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 3hrdA1 PRO 224 HG2 -0.01 -0.06 0.04 -0.04 2.03 1.97 3hrdA1 PRO 224 HG3 -0.00 0.09 0.05 -0.04 2.03 2.12 3hrdA1 PRO 224 HD2 -0.00 0.17 0.21 -0.04 3.68 4.02 3hrdA1 PRO 224 HD3 -0.00 0.19 0.09 -0.04 3.65 3.89 3hrdA1 ASN 225 H -0.01 0.16 0.14 -0.55 8.53 8.27 3hrdA1 ASN 225 HA -0.04 0.13 0.31 -0.75 4.76 4.41 3hrdA1 ASN 225 HB2 -0.00 -0.03 0.13 -0.04 2.88 2.94 3hrdA1 ASN 225 HB3 -0.01 0.02 -0.01 -0.04 2.79 2.76 3hrdA1 ASN 225 HD21 -0.01 0.04 0.04 -0.04 7.03 7.06 3hrdA1 ASN 225 HD22 -0.01 -0.02 0.08 -0.04 7.74 7.75 3hrdA1 SER 226 H -0.01 0.05 -0.28 -0.55 8.46 7.67 3hrdA1 SER 226 HA -0.02 0.10 0.38 -0.75 4.49 4.20 3hrdA1 SER 226 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 3hrdA1 SER 226 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.90 3hrdA1 LYS 227 H -0.02 0.48 -0.60 -0.55 8.42 7.73 3hrdA1 LYS 227 HA -0.02 0.17 0.84 -0.75 4.32 4.56 3hrdA1 LYS 227 HB2 -0.01 0.11 0.04 -0.04 1.87 1.97 3hrdA1 LYS 227 HB3 0.01 0.00 0.17 -0.04 1.79 1.92 3hrdA1 LYS 227 HG2 -0.01 -0.16 -0.18 -0.04 1.46 1.08 3hrdA1 LYS 227 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 3hrdA1 LYS 227 HD2 0.00 0.03 -0.03 -0.04 1.69 1.66 3hrdA1 LYS 227 HD3 -0.00 0.14 -0.27 -0.04 1.68 1.51 3hrdA1 LYS 227 HE2 -0.00 -0.08 -0.13 -0.04 2.99 2.74 3hrdA1 LYS 227 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 3hrdA1 VAL 228 H -0.05 0.41 -0.30 -0.55 8.24 7.75 3hrdA1 VAL 228 HA -0.10 0.23 0.84 -0.75 4.13 4.35 3hrdA1 VAL 228 HB -0.09 -0.02 0.04 -0.04 2.12 2.01 3hrdA1 VAL 228 HG13 -0.13 -0.04 -0.26 -0.04 0.97 0.49 3hrdA1 VAL 228 HG23 -0.07 0.01 -0.31 -0.04 0.95 0.54 3hrdA1 ARG 229 H -0.15 0.84 0.20 -0.55 8.46 8.80 3hrdA1 ARG 229 HA -0.12 0.14 0.92 -0.75 4.34 4.53 3hrdA1 ARG 229 HB2 -0.09 0.03 -0.08 -0.04 1.90 1.72 3hrdA1 ARG 229 HB3 -0.15 0.02 0.06 -0.04 1.80 1.69 3hrdA1 ARG 229 HG2 -0.11 -0.06 -0.41 -0.04 1.67 1.06 3hrdA1 ARG 229 HG3 -0.08 0.02 -0.07 -0.04 1.67 1.50 3hrdA1 ARG 229 HD2 -0.05 0.02 -0.10 -0.04 3.22 3.05 3hrdA1 ARG 229 HD3 -0.07 -0.04 -0.14 -0.04 3.22 2.93 3hrdA1 ILE 230 H -0.16 0.24 0.15 -0.55 8.25 7.94 3hrdA1 ILE 230 HA -0.15 0.26 1.03 -0.75 4.18 4.56 3hrdA1 ILE 230 HB -0.18 -0.05 0.07 -0.04 1.89 1.70 3hrdA1 ILE 230 HG12 -0.15 0.06 -0.27 -0.04 1.49 1.08 3hrdA1 ILE 230 HG13 -0.14 -0.03 -0.08 -0.04 1.21 0.91 3hrdA1 ILE 230 HG23 -0.11 -0.02 -0.12 -0.04 0.93 0.63 3hrdA1 ILE 230 HD13 -0.15 0.02 -0.22 -0.04 0.88 0.49 3hrdA1 ILE 231 H -0.12 0.78 0.29 -0.55 8.25 8.65 3hrdA1 ILE 231 HA -0.07 0.15 0.96 -0.75 4.18 4.47 3hrdA1 ILE 231 HB -0.08 -0.03 0.08 -0.04 1.89 1.82 3hrdA1 ILE 231 HG12 -0.04 0.05 -0.15 -0.04 1.49 1.30 3hrdA1 ILE 231 HG13 -0.09 -0.06 -0.43 -0.04 1.21 0.59 3hrdA1 ILE 231 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.68 3hrdA1 ILE 231 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 3hrdA1 GLN 232 H -0.05 0.17 0.10 -0.55 8.47 8.15 3hrdA1 GLN 232 HA -0.05 0.13 0.69 -0.75 4.36 4.37 3hrdA1 GLN 232 HB2 -0.03 -0.11 0.10 -0.04 2.15 2.08 3hrdA1 GLN 232 HB3 -0.03 -0.01 0.19 -0.04 2.02 2.14 3hrdA1 GLN 232 HG2 -0.04 0.17 0.09 -0.04 2.40 2.58 3hrdA1 GLN 232 HG3 -0.03 -0.06 0.00 -0.04 2.39 2.26 3hrdA1 GLN 232 HE21 -0.04 -0.10 0.07 -0.04 6.97 6.85 3hrdA1 GLN 232 HE22 -0.05 0.05 0.13 -0.04 7.69 7.79 3hrdA1 ALA 233 H -0.05 0.41 0.29 -0.55 8.40 8.50 3hrdA1 ALA 233 HA 0.00 0.09 0.44 -0.75 4.34 4.12 3hrdA1 ALA 233 HB3 0.01 0.01 -0.06 -0.04 1.41 1.32 3hrdA1 THR 234 H -0.11 0.30 0.16 -0.55 8.28 8.08 3hrdA1 THR 234 HA -0.19 0.01 0.40 -0.75 4.39 3.85 3hrdA1 THR 234 HB -1.02 -0.00 -0.22 -0.04 4.32 3.04 3hrdA1 THR 234 HG23 -0.57 -0.01 -0.17 -0.04 1.22 0.43 3hrdA1 THR 235 H -0.07 0.13 0.22 -0.55 8.28 8.01 3hrdA1 THR 235 HA 0.11 0.09 0.87 -0.75 4.39 4.71 3hrdA1 THR 235 HB -0.04 -0.04 0.17 -0.04 4.32 4.37 3hrdA1 THR 235 HG23 -0.09 -0.05 -0.24 -0.04 1.22 0.81 3hrdA1 GLY 236 H 0.25 0.20 0.10 -0.55 8.43 8.42 3hrdA1 GLY 236 HA2 0.25 0.12 0.44 -0.51 4.01 4.31 3hrdA1 GLY 236 HA3 0.06 0.02 0.39 -0.51 4.01 3.97 3hrdA1 GLY 237 H -0.01 0.37 -0.39 -0.55 8.43 7.86 3hrdA1 GLY 237 HA2 -0.26 -0.04 0.34 -0.51 4.01 3.55 3hrdA1 GLY 237 HA3 0.05 0.14 0.54 -0.51 4.01 4.22 3hrdA1 GLY 238 H -0.68 0.02 0.11 -0.55 8.43 7.33 3hrdA1 GLY 238 HA2 -0.22 0.29 0.69 -0.51 4.01 4.26 3hrdA1 GLY 238 HA3 -0.21 -0.02 0.21 -0.51 4.01 3.48 3hrdA1 PHE 239 H -0.46 0.15 0.16 -0.55 8.34 7.64 3hrdA1 PHE 239 HA 0.05 0.08 0.36 -0.75 4.62 4.35 3hrdA1 PHE 239 HB2 0.10 0.19 0.00 -0.04 3.15 3.41 3hrdA1 PHE 239 HB3 0.16 0.01 0.22 -0.04 3.06 3.40 3hrdA1 PHE 239 HD2 0.15 0.03 -0.20 -0.04 7.28 7.23 3hrdA1 PHE 239 HE2 0.10 0.04 -0.02 -0.04 7.38 7.46 3hrdA1 PHE 239 HZ 0.07 0.06 -0.01 -0.04 7.32 7.41 3hrdA1 GLY 240 H -0.06 -0.03 -0.49 -0.55 8.43 7.31 3hrdA1 GLY 240 HA2 -0.12 -0.02 0.24 -0.51 4.01 3.59 3hrdA1 GLY 240 HA3 -0.01 0.23 0.59 -0.51 4.01 4.31 3hrdA1 GLY 241 H -0.35 0.50 -0.26 -0.55 8.43 7.78 3hrdA1 GLY 241 HA2 -0.53 0.10 0.48 -0.51 4.01 3.55 3hrdA1 GLY 241 HA3 -0.87 0.11 0.34 -0.51 4.01 3.08 3hrdA1 LYS 242 H -0.15 -0.09 -0.45 -0.55 8.42 7.18 3hrdA1 LYS 242 HA -0.10 0.37 0.92 -0.75 4.32 4.76 3hrdA1 LYS 242 HB2 -0.21 -0.14 -0.05 -0.04 1.87 1.43 3hrdA1 LYS 242 HB3 -0.16 -0.02 0.11 -0.04 1.79 1.67 3hrdA1 LYS 242 HG2 -0.34 0.08 -0.03 -0.04 1.46 1.14 3hrdA1 LYS 242 HG3 -0.62 -0.06 -0.28 -0.04 1.46 0.46 3hrdA1 LYS 242 HD2 -0.51 0.12 -0.05 -0.04 1.69 1.21 3hrdA1 LYS 242 HD3 -0.32 -0.06 -0.22 -0.04 1.68 1.03 3hrdA1 LYS 242 HE2 -0.61 -0.10 -0.07 -0.04 2.99 2.17 3hrdA1 LYS 242 HE3 -2.53 -0.05 -0.06 -0.04 2.99 0.30 3hrdA1 LEU 243 H -0.00 0.25 -0.23 -0.55 8.37 7.84 3hrdA1 LEU 243 HA 0.03 0.02 0.68 -0.75 4.35 4.33 3hrdA1 LEU 243 HB2 0.23 0.07 0.14 -0.04 1.64 2.04 3hrdA1 LEU 243 HB3 0.25 0.01 -0.00 -0.04 1.64 1.85 3hrdA1 LEU 243 HG -0.04 -0.19 -0.12 -0.04 1.64 1.25 3hrdA1 LEU 243 HD13 -0.22 0.04 0.03 -0.04 0.93 0.74 3hrdA1 LEU 243 HD23 0.03 0.01 -0.07 -0.04 0.89 0.81 3hrdA1 ASP 244 H 0.08 0.04 0.00 -0.55 8.40 7.98 3hrdA1 ASP 244 HA 0.05 -0.01 0.42 -0.75 4.63 4.34 3hrdA1 ASP 244 HB2 0.06 0.13 -0.01 -0.04 2.71 2.85 3hrdA1 ASP 244 HB3 0.06 0.06 0.09 -0.04 2.70 2.87 3hrdA1 LEU 245 H 0.12 0.05 0.08 -0.55 8.37 8.08 3hrdA1 LEU 245 HA 0.01 -0.02 0.35 -0.75 4.35 3.94 3hrdA1 LEU 245 HB2 -0.08 0.06 0.05 -0.04 1.64 1.62 3hrdA1 LEU 245 HB3 -0.18 -0.02 -0.13 -0.04 1.64 1.27 3hrdA1 LEU 245 HG 0.07 -0.03 -0.03 -0.04 1.64 1.61 3hrdA1 LEU 245 HD13 -0.35 0.01 -0.11 -0.04 0.93 0.44 3hrdA1 LEU 245 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.58 3hrdA1 SER 246 H -0.05 -0.06 0.06 -0.55 8.46 7.86 3hrdA1 SER 246 HA -0.02 0.33 0.89 -0.75 4.49 4.94 3hrdA1 SER 246 HB2 0.00 0.05 0.08 -0.04 3.95 4.03 3hrdA1 SER 246 HB3 -0.02 0.13 0.04 -0.04 3.93 4.05 3hrdA1 VAL 247 H -0.04 0.11 0.09 -0.55 8.24 7.85 3hrdA1 VAL 247 HA -0.02 0.31 0.75 -0.75 4.13 4.41 3hrdA1 VAL 247 HB 0.03 0.04 -0.03 -0.04 2.12 2.12 3hrdA1 VAL 247 HG13 0.04 0.04 -0.22 -0.04 0.97 0.79 3hrdA1 VAL 247 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.67 3hrdA1 GLN 248 H -0.10 -0.01 -0.09 -0.55 8.47 7.72 3hrdA1 GLN 248 HA -0.11 0.09 0.22 -0.75 4.36 3.81 3hrdA1 GLN 248 HB2 -0.17 -0.05 -0.00 -0.04 2.15 1.88 3hrdA1 GLN 248 HB3 -0.16 0.12 -0.12 -0.04 2.02 1.83 3hrdA1 GLN 248 HG2 -0.11 0.06 -0.09 -0.04 2.40 2.22 3hrdA1 GLN 248 HG3 -0.10 0.03 -0.07 -0.04 2.39 2.22 3hrdA1 GLN 248 HE21 -0.02 0.12 -0.05 -0.04 6.97 6.98 3hrdA1 GLN 248 HE22 -0.04 0.01 -0.11 -0.04 7.69 7.51 3hrdA1 CYS 249 H -0.27 0.09 -0.29 -0.55 8.50 7.48 3hrdA1 CYS 249 HA -0.19 0.12 0.42 -0.75 4.58 4.18 3hrdA1 CYS 249 HB2 -0.48 -0.00 -0.06 -0.04 2.97 2.39 3hrdA1 CYS 249 HB3 -0.33 0.10 -0.16 -0.04 2.97 2.54 3hrdA1 HIS 250 H -0.29 0.10 -0.25 -0.55 8.41 7.43 3hrdA1 HIS 250 HA -0.02 0.08 0.23 -0.75 4.63 4.18 3hrdA1 HIS 250 HB2 -0.02 0.00 -0.00 -0.04 3.26 3.20 3hrdA1 HIS 250 HB3 0.01 0.02 -0.13 -0.04 3.20 3.06 3hrdA1 HIS 250 HD2 -0.01 -0.03 -0.25 -0.04 6.97 6.65 3hrdA1 HIS 250 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 3hrdA1 CYS 251 H 0.02 0.53 -0.32 -0.55 8.50 8.18 3hrdA1 CYS 251 HA 0.03 0.05 0.26 -0.75 4.58 4.18 3hrdA1 CYS 251 HB2 -0.04 0.03 -0.03 -0.04 2.97 2.89 3hrdA1 CYS 251 HB3 -0.03 -0.01 -0.09 -0.04 2.97 2.80 3hrdA1 ALA 252 H -0.08 0.55 -0.08 -0.55 8.40 8.25 3hrdA1 ALA 252 HA -0.12 0.00 0.31 -0.75 4.34 3.78 3hrdA1 ALA 252 HB3 -0.13 0.00 0.03 -0.04 1.41 1.27 3hrdA1 LEU 253 H -0.01 0.71 -0.29 -0.55 8.37 8.24 3hrdA1 LEU 253 HA 0.03 0.06 0.35 -0.75 4.35 4.04 3hrdA1 LEU 253 HB2 0.03 -0.03 -0.04 -0.04 1.64 1.56 3hrdA1 LEU 253 HB3 0.10 0.09 -0.01 -0.04 1.64 1.78 3hrdA1 LEU 253 HG 0.25 -0.02 -0.37 -0.04 1.64 1.45 3hrdA1 LEU 253 HD13 0.10 0.03 -0.15 -0.04 0.93 0.87 3hrdA1 LEU 253 HD23 0.14 -0.03 -0.25 -0.04 0.89 0.71 3hrdA1 LEU 254 H 0.08 0.48 -0.24 -0.55 8.37 8.14 3hrdA1 LEU 254 HA 0.15 0.02 0.39 -0.75 4.35 4.16 3hrdA1 LEU 254 HB2 0.06 0.12 0.06 -0.04 1.64 1.85 3hrdA1 LEU 254 HB3 0.07 -0.05 -0.11 -0.04 1.64 1.51 3hrdA1 LEU 254 HG 0.08 0.05 -0.12 -0.04 1.64 1.61 3hrdA1 LEU 254 HD13 0.05 -0.04 -0.29 -0.04 0.93 0.61 3hrdA1 LEU 254 HD23 0.06 -0.01 -0.22 -0.04 0.89 0.68 3hrdA1 THR 255 H 0.04 0.44 -0.33 -0.55 8.28 7.88 3hrdA1 THR 255 HA 0.07 0.13 0.49 -0.75 4.39 4.32 3hrdA1 THR 255 HB -0.10 0.04 0.03 -0.04 4.32 4.25 3hrdA1 THR 255 HG23 -0.20 -0.01 -0.36 -0.04 1.22 0.61 3hrdA1 TYR 256 H 0.14 0.60 -0.08 -0.55 8.29 8.40 3hrdA1 TYR 256 HA 0.19 -0.00 0.36 -0.75 4.56 4.36 3hrdA1 TYR 256 HB2 -0.05 -0.05 0.08 -0.04 3.06 3.00 3hrdA1 TYR 256 HB3 -0.09 0.10 0.18 -0.04 2.98 3.13 3hrdA1 TYR 256 HD2 -0.34 0.00 -0.04 -0.04 7.15 6.73 3hrdA1 TYR 256 HE2 -0.19 0.02 0.00 -0.04 6.85 6.64 3hrdA1 HIS 257 H 0.22 0.29 -0.40 -0.55 8.41 7.98 3hrdA1 HIS 257 HA -0.12 0.13 0.60 -0.75 4.63 4.49 3hrdA1 HIS 257 HB2 0.09 0.04 0.08 -0.04 3.26 3.42 3hrdA1 HIS 257 HB3 0.03 -0.04 -0.07 -0.04 3.20 3.08 3hrdA1 HIS 257 HD2 0.16 -0.02 -0.07 -0.04 6.97 6.99 3hrdA1 HIS 257 HE1 0.12 -0.02 0.01 -0.04 7.75 7.82 3hrdA1 THR 258 H 0.13 0.44 -0.08 -0.55 8.28 8.22 3hrdA1 THR 258 HA 0.05 0.17 0.77 -0.75 4.39 4.63 3hrdA1 THR 258 HB 0.05 -0.05 0.07 -0.04 4.32 4.35 3hrdA1 THR 258 HG23 0.07 0.02 -0.06 -0.04 1.22 1.20 3hrdA1 LYS 259 H 0.12 0.55 -0.15 -0.55 8.42 8.39 3hrdA1 LYS 259 HA 0.28 0.09 0.29 -0.75 4.32 4.22 3hrdA1 LYS 259 HB2 0.00 0.23 0.01 -0.04 1.87 2.07 3hrdA1 LYS 259 HB3 -0.04 -0.11 0.15 -0.04 1.79 1.75 3hrdA1 LYS 259 HG2 -0.15 0.01 -0.03 -0.04 1.46 1.24 3hrdA1 LYS 259 HG3 -0.06 0.08 -0.41 -0.04 1.46 1.03 3hrdA1 LYS 259 HD2 -0.07 -0.00 -0.08 -0.04 1.69 1.49 3hrdA1 LYS 259 HD3 -0.14 -0.08 -0.02 -0.04 1.68 1.40 3hrdA1 LYS 259 HE2 -0.11 -0.09 -0.02 -0.04 2.99 2.73 3hrdA1 LYS 259 HE3 -0.19 0.00 -0.01 -0.04 2.99 2.75 3hrdA1 LYS 260 H 0.08 -0.02 -0.57 -0.55 8.42 7.36 3hrdA1 LYS 260 HA 0.07 0.18 0.83 -0.75 4.32 4.65 3hrdA1 LYS 260 HB2 0.05 -0.10 -0.07 -0.04 1.87 1.70 3hrdA1 LYS 260 HB3 0.04 0.17 0.09 -0.04 1.79 2.05 3hrdA1 LYS 260 HG2 0.04 -0.03 -0.06 -0.04 1.46 1.37 3hrdA1 LYS 260 HG3 0.04 0.23 -0.15 -0.04 1.46 1.54 3hrdA1 LYS 260 HD2 0.04 -0.08 -0.02 -0.04 1.69 1.58 3hrdA1 LYS 260 HD3 0.03 0.17 0.04 -0.04 1.68 1.88 3hrdA1 LYS 260 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 3hrdA1 LYS 260 HE3 0.02 0.05 0.01 -0.04 2.99 3.04 3hrdA1 PRO 261 HA 0.05 0.32 0.71 -0.51 4.44 5.01 3hrdA1 PRO 261 HB2 0.07 -0.12 0.01 -0.04 2.28 2.20 3hrdA1 PRO 261 HB3 -0.02 -0.00 0.01 -0.04 2.02 1.96 3hrdA1 PRO 261 HG2 0.02 0.11 -0.06 -0.04 2.03 2.06 3hrdA1 PRO 261 HG3 -0.04 -0.00 0.02 -0.04 2.03 1.97 3hrdA1 PRO 261 HD2 0.04 0.19 -0.08 -0.04 3.68 3.79 3hrdA1 PRO 261 HD3 0.05 0.16 0.18 -0.04 3.65 4.00 3hrdA1 VAL 262 H 0.03 0.49 0.29 -0.55 8.24 8.50 3hrdA1 VAL 262 HA -0.02 0.27 0.94 -0.75 4.13 4.58 3hrdA1 VAL 262 HB 0.01 -0.08 0.08 -0.04 2.12 2.08 3hrdA1 VAL 262 HG13 0.03 -0.02 -0.30 -0.04 0.97 0.64 3hrdA1 VAL 262 HG23 0.03 0.04 -0.41 -0.04 0.95 0.57 3hrdA1 LYS 263 H -0.10 0.82 0.34 -0.55 8.42 8.92 3hrdA1 LYS 263 HA 0.03 0.18 1.14 -0.75 4.32 4.92 3hrdA1 LYS 263 HB2 -0.04 -0.02 0.02 -0.04 1.87 1.78 3hrdA1 LYS 263 HB3 -0.25 0.02 0.16 -0.04 1.79 1.68 3hrdA1 LYS 263 HG2 0.09 -0.13 -0.18 -0.04 1.46 1.19 3hrdA1 LYS 263 HG3 0.07 0.03 -0.01 -0.04 1.46 1.52 3hrdA1 LYS 263 HD2 0.02 0.11 0.05 -0.04 1.69 1.82 3hrdA1 LYS 263 HD3 0.05 -0.08 -0.00 -0.04 1.68 1.60 3hrdA1 LYS 263 HE2 0.13 -0.17 0.01 -0.04 2.99 2.93 3hrdA1 LYS 263 HE3 0.11 -0.07 0.02 -0.04 2.99 3.01 3hrdA1 MET 264 H 0.05 0.81 0.36 -0.55 8.47 9.14 3hrdA1 MET 264 HA 0.09 0.20 0.97 -0.75 4.52 5.03 3hrdA1 MET 264 HB2 0.06 0.02 -0.23 -0.04 2.15 1.95 3hrdA1 MET 264 HB3 0.05 -0.12 0.05 -0.04 2.03 1.97 3hrdA1 MET 264 HG2 0.07 -0.06 -0.29 -0.04 2.63 2.31 3hrdA1 MET 264 HG3 0.07 0.30 -0.10 -0.04 2.56 2.79 3hrdA1 MET 264 HE3 0.07 0.00 -0.33 -0.04 2.10 1.80 3hrdA1 VAL 265 H 0.10 0.29 0.16 -0.55 8.24 8.25 3hrdA1 VAL 265 HA 0.07 0.13 1.07 -0.75 4.13 4.65 3hrdA1 VAL 265 HB 0.09 -0.02 0.14 -0.04 2.12 2.29 3hrdA1 VAL 265 HG13 0.07 0.03 -0.10 -0.04 0.97 0.92 3hrdA1 VAL 265 HG23 0.10 -0.01 -0.07 -0.04 0.95 0.93 3hrdA1 ARG 266 H 0.06 0.74 0.21 -0.55 8.46 8.92 3hrdA1 ARG 266 HA 0.06 0.07 0.69 -0.75 4.34 4.41 3hrdA1 ARG 266 HB2 0.08 0.00 0.10 -0.04 1.90 2.04 3hrdA1 ARG 266 HB3 0.07 0.00 0.01 -0.04 1.80 1.84 3hrdA1 ARG 266 HG2 0.06 0.01 -0.09 -0.04 1.67 1.61 3hrdA1 ARG 266 HG3 0.06 -0.00 -0.15 -0.04 1.67 1.54 3hrdA1 ARG 266 HD2 0.07 -0.09 -0.03 -0.04 3.22 3.14 3hrdA1 ARG 266 HD3 0.07 0.02 -0.24 -0.04 3.22 3.03 3hrdA1 SER 267 H 0.05 0.08 0.21 -0.55 8.46 8.26 3hrdA1 SER 267 HA 0.04 0.17 0.54 -0.75 4.49 4.50 3hrdA1 SER 267 HB2 0.03 0.02 0.17 -0.04 3.95 4.13 3hrdA1 SER 267 HB3 0.03 0.14 0.18 -0.04 3.93 4.24 3hrdA1 ARG 268 H 0.04 0.22 0.18 -0.55 8.46 8.34 3hrdA1 ARG 268 HA 0.06 0.10 0.39 -0.75 4.34 4.13 3hrdA1 ARG 268 HB2 0.03 0.11 0.14 -0.04 1.90 2.14 3hrdA1 ARG 268 HB3 0.02 -0.05 0.17 -0.04 1.80 1.90 3hrdA1 ARG 268 HG2 0.00 0.05 -0.02 -0.04 1.67 1.67 3hrdA1 ARG 268 HG3 0.00 -0.01 -0.29 -0.04 1.67 1.33 3hrdA1 ARG 268 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.12 3hrdA1 ARG 268 HD3 0.00 -0.11 0.07 -0.04 3.22 3.15 3hrdA1 GLU 269 H 0.03 0.07 -0.17 -0.55 8.60 7.99 3hrdA1 GLU 269 HA 0.02 0.11 0.36 -0.75 4.29 4.04 3hrdA1 GLU 269 HB2 0.02 0.03 0.09 -0.04 2.09 2.20 3hrdA1 GLU 269 HB3 0.03 -0.08 0.08 -0.04 1.99 1.98 3hrdA1 GLU 269 HG2 0.05 0.03 -0.25 -0.04 2.34 2.13 3hrdA1 GLU 269 HG3 0.03 0.03 -0.00 -0.04 2.34 2.35 3hrdA1 GLU 270 H 0.04 0.04 -0.13 -0.55 8.60 8.01 3hrdA1 GLU 270 HA 0.06 0.11 0.44 -0.75 4.29 4.14 3hrdA1 GLU 270 HB2 0.04 0.01 0.12 -0.04 2.09 2.22 3hrdA1 GLU 270 HB3 0.05 -0.06 0.13 -0.04 1.99 2.07 3hrdA1 GLU 270 HG2 0.06 0.01 -0.22 -0.04 2.34 2.15 3hrdA1 GLU 270 HG3 0.04 0.06 0.04 -0.04 2.34 2.44 3hrdA1 SER 271 H 0.07 0.52 -0.29 -0.55 8.46 8.21 3hrdA1 SER 271 HA 0.10 -0.01 0.39 -0.75 4.49 4.22 3hrdA1 SER 271 HB2 0.12 -0.05 0.07 -0.04 3.95 4.05 3hrdA1 SER 271 HB3 0.10 0.18 0.17 -0.04 3.93 4.33 3hrdA1 THR 272 H 0.04 0.53 -0.09 -0.55 8.28 8.22 3hrdA1 THR 272 HA 0.01 -0.01 0.47 -0.75 4.39 4.11 3hrdA1 THR 272 HB 0.01 0.07 0.14 -0.04 4.32 4.50 3hrdA1 THR 272 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.07 3hrdA1 THR 273 H 0.06 0.54 -0.01 -0.55 8.28 8.32 3hrdA1 THR 273 HA 0.07 -0.00 0.34 -0.75 4.39 4.04 3hrdA1 THR 273 HB 0.09 -0.01 0.14 -0.04 4.32 4.50 3hrdA1 THR 273 HG23 0.22 -0.01 -0.13 -0.04 1.22 1.26 3hrdA1 VAL 274 H 0.08 0.36 -0.29 -0.55 8.24 7.84 3hrdA1 VAL 274 HA 0.10 0.17 0.84 -0.75 4.13 4.49 3hrdA1 VAL 274 HB 0.07 0.06 0.09 -0.04 2.12 2.30 3hrdA1 VAL 274 HG13 0.07 -0.04 -0.08 -0.04 0.97 0.88 3hrdA1 VAL 274 HG23 0.06 -0.01 -0.02 -0.04 0.95 0.93 3hrdA1 SER 275 H 0.09 0.40 0.02 -0.55 8.46 8.42 3hrdA1 SER 275 HA 0.08 -0.02 0.58 -0.75 4.49 4.38 3hrdA1 SER 275 HB2 0.10 -0.12 0.24 -0.04 3.95 4.12 3hrdA1 SER 275 HB3 0.14 -0.07 0.22 -0.04 3.93 4.17 3hrdA1 SER 276 H 0.09 -0.05 0.20 -0.55 8.46 8.15 3hrdA1 SER 276 HA 0.13 0.32 0.33 -0.75 4.49 4.51 3hrdA1 SER 276 HB2 0.20 -0.06 0.03 -0.04 3.95 4.08 3hrdA1 SER 276 HB3 0.15 -0.09 0.11 -0.04 3.93 4.07 3hrdA1 LYS 277 H 0.13 0.24 0.38 -0.55 8.42 8.61 3hrdA1 LYS 277 HA 0.12 0.12 0.80 -0.75 4.32 4.60 3hrdA1 LYS 277 HB2 0.04 0.03 -0.14 -0.04 1.87 1.75 3hrdA1 LYS 277 HB3 0.05 -0.00 0.12 -0.04 1.79 1.91 3hrdA1 LYS 277 HG2 0.08 0.13 -0.52 -0.04 1.46 1.11 3hrdA1 LYS 277 HG3 0.05 -0.06 -0.17 -0.04 1.46 1.24 3hrdA1 LYS 277 HD2 0.04 -0.12 -0.19 -0.04 1.69 1.37 3hrdA1 LYS 277 HD3 0.06 -0.05 0.18 -0.04 1.68 1.82 3hrdA1 LYS 277 HE2 0.05 0.03 -0.07 -0.04 2.99 2.96 3hrdA1 LYS 277 HE3 0.03 -0.21 -0.05 -0.04 2.99 2.71 3hrdA1 ARG 278 H 0.15 0.41 0.23 -0.55 8.46 8.69 3hrdA1 ARG 278 HA 0.21 0.00 0.52 -0.75 4.34 4.33 3hrdA1 ARG 278 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 3hrdA1 ARG 278 HB3 -0.10 -0.05 0.08 -0.04 1.80 1.70 3hrdA1 ARG 278 HG2 0.00 0.20 -0.16 -0.04 1.67 1.67 3hrdA1 ARG 278 HG3 0.00 -0.10 0.03 -0.04 1.67 1.56 3hrdA1 ARG 278 HD2 -0.30 0.07 -0.10 -0.04 3.22 2.84 3hrdA1 ARG 278 HD3 -0.17 -0.08 -0.07 -0.04 3.22 2.85 3hrdA1 HIS 279 H 0.35 0.03 0.13 -0.55 8.41 8.38 3hrdA1 HIS 279 HA 0.01 0.23 0.39 -0.75 4.63 4.52 3hrdA1 HIS 279 HB2 0.10 -0.15 0.08 -0.04 3.26 3.25 3hrdA1 HIS 279 HB3 -0.11 0.05 -0.15 -0.04 3.20 2.94 3hrdA1 HIS 279 HD2 -0.18 -0.07 -0.45 -0.04 6.97 6.22 3hrdA1 HIS 279 HE1 0.27 -0.08 -0.37 -0.04 7.75 7.52 3hrdA1 PRO 280 HA -0.00 0.18 0.49 -0.51 4.44 4.60 3hrdA1 PRO 280 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 3hrdA1 PRO 280 HB3 0.01 -0.10 -0.18 -0.04 2.02 1.71 3hrdA1 PRO 280 HG2 -0.02 -0.12 0.18 -0.04 2.03 2.03 3hrdA1 PRO 280 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 3hrdA1 PRO 280 HD2 -0.06 0.22 0.30 -0.04 3.68 4.09 3hrdA1 PRO 280 HD3 -0.02 0.26 0.18 -0.04 3.65 4.03 3hrdA1 MET 281 H 0.02 0.19 0.28 -0.55 8.47 8.40 3hrdA1 MET 281 HA -0.03 0.27 1.02 -0.75 4.52 5.02 3hrdA1 MET 281 HB2 0.03 -0.10 -0.02 -0.04 2.15 2.02 3hrdA1 MET 281 HB3 0.04 0.05 0.01 -0.04 2.03 2.08 3hrdA1 MET 281 HG2 -0.14 -0.01 -0.16 -0.04 2.63 2.28 3hrdA1 MET 281 HG3 0.02 0.10 -0.69 -0.04 2.56 1.95 3hrdA1 MET 281 HE3 0.17 0.01 -0.17 -0.04 2.10 2.07 3hrdA1 THR 282 H 0.06 0.49 0.36 -0.55 8.28 8.64 3hrdA1 THR 282 HA 0.02 0.26 1.18 -0.75 4.39 5.10 3hrdA1 THR 282 HB -0.06 0.05 0.07 -0.04 4.32 4.35 3hrdA1 THR 282 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 3hrdA1 MET 283 H 0.03 0.89 0.32 -0.55 8.47 9.16 3hrdA1 MET 283 HA -0.03 0.18 1.13 -0.75 4.52 5.05 3hrdA1 MET 283 HB2 0.07 -0.04 0.08 -0.04 2.15 2.23 3hrdA1 MET 283 HB3 0.04 0.05 -0.07 -0.04 2.03 2.01 3hrdA1 MET 283 HG2 0.03 0.02 -0.15 -0.04 2.63 2.49 3hrdA1 MET 283 HG3 0.04 -0.11 -0.53 -0.04 2.56 1.92 3hrdA1 MET 283 HE3 0.04 0.02 -0.25 -0.04 2.10 1.87 3hrdA1 HIS 284 H 0.01 0.72 0.37 -0.55 8.41 8.96 3hrdA1 HIS 284 HA 0.12 0.10 0.91 -0.75 4.63 5.01 3hrdA1 HIS 284 HB2 0.10 -0.03 0.31 -0.04 3.26 3.61 3hrdA1 HIS 284 HB3 0.08 0.01 0.06 -0.04 3.20 3.31 3hrdA1 HIS 284 HD2 0.32 0.04 0.05 -0.04 6.97 7.34 3hrdA1 HIS 284 HE1 0.06 -0.02 -0.05 -0.04 7.75 7.70 3hrdA1 CYS 285 H 0.24 0.69 0.44 -0.55 8.50 9.32 3hrdA1 CYS 285 HA 0.14 0.39 1.31 -0.75 4.58 5.67 3hrdA1 CYS 285 HB2 0.14 -0.07 -0.16 -0.04 2.97 2.84 3hrdA1 CYS 285 HB3 0.25 -0.01 0.05 -0.04 2.97 3.22 3hrdA1 LYS 286 H 0.14 0.64 0.38 -0.55 8.42 9.02 3hrdA1 LYS 286 HA 0.06 0.23 0.95 -0.75 4.32 4.81 3hrdA1 LYS 286 HB2 -0.05 -0.03 -0.09 -0.04 1.87 1.66 3hrdA1 LYS 286 HB3 -0.05 -0.06 0.18 -0.04 1.79 1.82 3hrdA1 LYS 286 HG2 -0.48 0.01 -0.18 -0.04 1.46 0.77 3hrdA1 LYS 286 HG3 -0.19 0.02 -0.08 -0.04 1.46 1.18 3hrdA1 LYS 286 HD2 -0.29 -0.01 -0.08 -0.04 1.69 1.26 3hrdA1 LYS 286 HD3 -0.81 -0.05 -0.08 -0.04 1.68 0.70 3hrdA1 LYS 286 HE2 -1.08 0.01 -0.11 -0.04 2.99 1.77 3hrdA1 LYS 286 HE3 -0.34 0.02 -0.10 -0.04 2.99 2.54 3hrdA1 THR 287 H 0.15 0.76 0.35 -0.55 8.28 8.98 3hrdA1 THR 287 HA 0.24 0.24 1.24 -0.75 4.39 5.36 3hrdA1 THR 287 HB 0.11 -0.04 0.16 -0.04 4.32 4.50 3hrdA1 THR 287 HG23 0.07 0.01 -0.08 -0.04 1.22 1.18 3hrdA1 GLY 288 H 0.13 0.76 0.45 -0.55 8.43 9.23 3hrdA1 GLY 288 HA2 0.16 0.35 1.25 -0.51 4.01 5.25 3hrdA1 GLY 288 HA3 0.18 -0.03 0.38 -0.51 4.01 4.03 3hrdA1 ALA 289 H 0.06 0.71 0.43 -0.55 8.40 9.05 3hrdA1 ALA 289 HA -0.00 0.04 0.72 -0.75 4.34 4.34 3hrdA1 ALA 289 HB3 0.00 0.02 -0.29 -0.04 1.41 1.10 3hrdA1 THR 290 H -0.00 0.50 0.22 -0.55 8.28 8.46 3hrdA1 THR 290 HA 0.01 0.00 0.81 -0.75 4.39 4.45 3hrdA1 THR 290 HB 0.00 -0.10 0.20 -0.04 4.32 4.38 3hrdA1 THR 290 HG23 -0.00 0.06 0.05 -0.04 1.22 1.28 3hrdA1 LYS 291 H 0.01 0.19 0.19 -0.55 8.42 8.25 3hrdA1 LYS 291 HA 0.01 0.16 0.37 -0.75 4.32 4.10 3hrdA1 LYS 291 HB2 0.01 -0.05 0.13 -0.04 1.87 1.92 3hrdA1 LYS 291 HB3 0.01 0.08 0.02 -0.04 1.79 1.85 3hrdA1 LYS 291 HG2 0.01 0.07 0.06 -0.04 1.46 1.56 3hrdA1 LYS 291 HG3 0.01 -0.04 0.13 -0.04 1.46 1.51 3hrdA1 LYS 291 HD2 0.01 0.03 0.03 -0.04 1.69 1.71 3hrdA1 LYS 291 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 3hrdA1 LYS 291 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 3hrdA1 LYS 291 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 3hrdA1 ASP 292 H 0.00 0.03 -0.18 -0.55 8.40 7.71 3hrdA1 ASP 292 HA 0.00 0.15 0.42 -0.75 4.63 4.45 3hrdA1 ASP 292 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 3hrdA1 ASP 292 HB3 0.00 -0.00 0.08 -0.04 2.70 2.74 3hrdA1 GLY 293 H 0.00 0.37 -0.86 -0.55 8.43 7.39 3hrdA1 GLY 293 HA2 -0.01 0.06 0.16 -0.51 4.01 3.71 3hrdA1 GLY 293 HA3 -0.01 0.08 0.42 -0.51 4.01 3.99 3hrdA1 ARG 294 H -0.00 -0.07 -0.32 -0.55 8.46 7.51 3hrdA1 ARG 294 HA -0.01 0.17 0.60 -0.75 4.34 4.34 3hrdA1 ARG 294 HB2 -0.00 -0.16 0.04 -0.04 1.90 1.73 3hrdA1 ARG 294 HB3 -0.00 0.14 -0.06 -0.04 1.80 1.83 3hrdA1 ARG 294 HG2 0.00 0.11 -0.06 -0.04 1.67 1.68 3hrdA1 ARG 294 HG3 -0.00 0.01 -0.16 -0.04 1.67 1.48 3hrdA1 ARG 294 HD2 0.00 -0.09 -0.03 -0.04 3.22 3.06 3hrdA1 ARG 294 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 3hrdA1 LEU 295 H -0.01 0.19 0.19 -0.55 8.37 8.19 3hrdA1 LEU 295 HA -0.01 0.11 0.60 -0.75 4.35 4.29 3hrdA1 LEU 295 HB2 0.01 0.16 0.15 -0.04 1.64 1.92 3hrdA1 LEU 295 HB3 0.01 -0.04 0.00 -0.04 1.64 1.57 3hrdA1 LEU 295 HG -0.07 0.03 0.05 -0.04 1.64 1.61 3hrdA1 LEU 295 HD13 -0.08 0.01 -0.09 -0.04 0.93 0.73 3hrdA1 LEU 295 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 3hrdA1 GLN 296 H -0.04 0.61 0.44 -0.55 8.47 8.93 3hrdA1 GLN 296 HA -0.04 0.19 0.97 -0.75 4.36 4.72 3hrdA1 GLN 296 HB2 -0.08 -0.00 -0.15 -0.04 2.15 1.87 3hrdA1 GLN 296 HB3 -0.09 -0.04 -0.07 -0.04 2.02 1.77 3hrdA1 GLN 296 HG2 -0.02 -0.02 -0.15 -0.04 2.40 2.16 3hrdA1 GLN 296 HG3 -0.03 0.03 -0.19 -0.04 2.39 2.17 3hrdA1 GLN 296 HE21 -0.01 -0.01 -0.11 -0.04 6.97 6.80 3hrdA1 GLN 296 HE22 -0.01 -0.05 -0.20 -0.04 7.69 7.39 3hrdA1 ALA 297 H -0.12 0.35 0.31 -0.55 8.40 8.40 3hrdA1 ALA 297 HA -0.13 0.37 0.77 -0.75 4.34 4.59 3hrdA1 ALA 297 HB3 -0.69 -0.01 -0.10 -0.04 1.41 0.56 3hrdA1 VAL 298 H -0.03 0.64 0.48 -0.55 8.24 8.78 3hrdA1 VAL 298 HA 0.15 0.24 1.18 -0.75 4.13 4.94 3hrdA1 VAL 298 HB 0.06 -0.04 0.16 -0.04 2.12 2.25 3hrdA1 VAL 298 HG13 0.09 -0.00 -0.13 -0.04 0.97 0.89 3hrdA1 VAL 298 HG23 0.07 0.01 -0.06 -0.04 0.95 0.92 3hrdA1 GLN 299 H 0.25 0.60 0.38 -0.55 8.47 9.15 3hrdA1 GLN 299 HA 0.13 0.29 1.14 -0.75 4.36 5.17 3hrdA1 GLN 299 HB2 0.43 -0.06 -0.08 -0.04 2.15 2.40 3hrdA1 GLN 299 HB3 0.23 -0.01 0.18 -0.04 2.02 2.38 3hrdA1 GLN 299 HG2 0.11 0.00 -0.18 -0.04 2.40 2.29 3hrdA1 GLN 299 HG3 0.13 0.05 0.07 -0.04 2.39 2.60 3hrdA1 GLN 299 HE21 0.04 -0.02 -0.08 -0.04 6.97 6.87 3hrdA1 GLN 299 HE22 0.05 0.01 -0.10 -0.04 7.69 7.61 3hrdA1 VAL 300 H 0.06 0.60 0.44 -0.55 8.24 8.80 3hrdA1 VAL 300 HA 0.10 0.40 1.21 -0.75 4.13 5.09 3hrdA1 VAL 300 HB 0.03 -0.04 0.13 -0.04 2.12 2.20 3hrdA1 VAL 300 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.78 3hrdA1 VAL 300 HG23 0.07 0.00 -0.20 -0.04 0.95 0.78 3hrdA1 GLU 301 H 0.11 0.68 0.35 -0.55 8.60 9.20 3hrdA1 GLU 301 HA -0.02 0.19 1.05 -0.75 4.29 4.75 3hrdA1 GLU 301 HB2 0.09 -0.01 0.05 -0.04 2.09 2.18 3hrdA1 GLU 301 HB3 0.21 -0.03 0.25 -0.04 1.99 2.39 3hrdA1 GLU 301 HG2 0.08 -0.01 -0.19 -0.04 2.34 2.18 3hrdA1 GLU 301 HG3 -0.04 0.02 0.04 -0.04 2.34 2.31 3hrdA1 MET 302 H -0.17 0.78 0.42 -0.55 8.47 8.96 3hrdA1 MET 302 HA -0.09 0.31 1.35 -0.75 4.52 5.34 3hrdA1 MET 302 HB2 0.04 0.01 0.05 -0.04 2.15 2.21 3hrdA1 MET 302 HB3 0.00 -0.06 -0.05 -0.04 2.03 1.88 3hrdA1 MET 302 HG2 -0.03 0.12 0.02 -0.04 2.63 2.69 3hrdA1 MET 302 HG3 0.05 -0.10 -0.14 -0.04 2.56 2.33 3hrdA1 MET 302 HE3 -0.00 0.04 -0.26 -0.04 2.10 1.84 3hrdA1 PHE 303 H 0.12 0.51 0.43 -0.55 8.34 8.84 3hrdA1 PHE 303 HA 0.11 0.37 1.08 -0.75 4.62 5.43 3hrdA1 PHE 303 HB2 -0.00 -0.05 0.16 -0.04 3.15 3.21 3hrdA1 PHE 303 HB3 0.01 -0.00 0.08 -0.04 3.06 3.11 3hrdA1 PHE 303 HD2 0.05 0.07 0.02 -0.04 7.28 7.37 3hrdA1 PHE 303 HE2 0.18 0.01 -0.08 -0.04 7.38 7.45 3hrdA1 PHE 303 HZ 0.10 -0.00 -0.08 -0.04 7.32 7.30 3hrdA1 GLY 304 H -0.03 0.53 0.46 -0.55 8.43 8.85 3hrdA1 GLY 304 HA2 -0.37 0.32 1.04 -0.51 4.01 4.49 3hrdA1 GLY 304 HA3 -1.87 -0.03 0.26 -0.51 4.01 1.87 3hrdA1 ASP 305 H -0.16 0.60 0.22 -0.55 8.40 8.52 3hrdA1 ASP 305 HA -0.04 0.14 0.85 -0.75 4.63 4.82 3hrdA1 ASP 305 HB2 -0.03 -0.05 0.07 -0.04 2.71 2.66 3hrdA1 ASP 305 HB3 -0.04 0.09 0.27 -0.04 2.70 2.97 3hrdA1 THR 306 H 0.01 0.59 0.24 -0.55 8.28 8.56 3hrdA1 THR 306 HA -0.21 0.06 0.60 -0.75 4.39 4.09 3hrdA1 THR 306 HB 0.24 -0.11 -0.04 -0.04 4.32 4.38 3hrdA1 THR 306 HG23 -0.32 0.05 -0.33 -0.04 1.22 0.57 3hrdA1 GLY 307 H -0.02 -0.04 -0.25 -0.55 8.43 7.58 3hrdA1 GLY 307 HA2 0.01 -0.06 0.13 -0.51 4.01 3.58 3hrdA1 GLY 307 HA3 0.00 0.17 0.35 -0.51 4.01 4.02 3hrdA1 ALA 308 H -0.00 0.27 0.04 -0.55 8.40 8.16 3hrdA1 ALA 308 HA -0.15 0.17 0.50 -0.75 4.34 4.10 3hrdA1 ALA 308 HB3 -0.32 -0.02 0.04 -0.04 1.41 1.07 3hrdA1 TYR 309 H 0.14 0.13 -0.07 -0.55 8.29 7.94 3hrdA1 TYR 309 HA 0.21 0.25 0.89 -0.75 4.56 5.15 3hrdA1 TYR 309 HB2 0.09 -0.04 -0.02 -0.04 3.06 3.04 3hrdA1 TYR 309 HB3 0.08 -0.16 0.05 -0.04 2.98 2.91 3hrdA1 TYR 309 HD2 0.10 0.00 -0.09 -0.04 7.15 7.12 3hrdA1 TYR 309 HE2 0.10 0.06 0.04 -0.04 6.85 7.01 3hrdA1 ALA 310 H 0.21 0.12 0.12 -0.55 8.40 8.30 3hrdA1 ALA 310 HA -0.27 0.14 0.37 -0.75 4.34 3.82 3hrdA1 ALA 310 HB3 0.04 -0.00 0.13 -0.04 1.41 1.53 3hrdA1 SER 311 H 0.10 0.04 0.03 -0.55 8.46 8.08 3hrdA1 SER 311 HA 0.00 -0.11 0.38 -0.75 4.49 4.01 3hrdA1 SER 311 HB2 0.15 0.08 -0.09 -0.04 3.95 4.05 3hrdA1 SER 311 HB3 0.22 0.56 0.21 -0.04 3.93 4.88 3hrdA1 TYR 312 H 0.39 0.09 0.25 -0.55 8.29 8.47 3hrdA1 TYR 312 HA 0.10 0.09 0.50 -0.75 4.56 4.49 3hrdA1 TYR 312 HB2 0.35 -0.02 -0.18 -0.04 3.06 3.17 3hrdA1 TYR 312 HB3 0.23 -0.04 0.07 -0.04 2.98 3.20 3hrdA1 TYR 312 HD2 0.05 -0.05 0.05 -0.04 7.15 7.16 3hrdA1 TYR 312 HE2 0.05 0.02 -0.03 -0.04 6.85 6.85 3hrdA1 GLY 313 H 0.28 0.92 -0.48 -0.55 8.43 8.60 3hrdA1 GLY 313 HA2 0.32 -0.01 0.29 -0.51 4.01 4.09 3hrdA1 GLY 313 HA3 0.45 0.14 0.27 -0.51 4.01 4.36 3hrdA1 PRO 314 HA -0.17 0.07 0.41 -0.51 4.44 4.23 3hrdA1 PRO 314 HB2 -0.05 -0.03 -0.00 -0.04 2.28 2.15 3hrdA1 PRO 314 HB3 -0.09 0.08 0.00 -0.04 2.02 1.97 3hrdA1 PRO 314 HG2 0.05 0.01 -0.04 -0.04 2.03 2.01 3hrdA1 PRO 314 HG3 -0.05 0.10 -0.05 -0.04 2.03 2.00 3hrdA1 PRO 314 HD2 0.09 0.14 -0.10 -0.04 3.68 3.77 3hrdA1 PRO 314 HD3 0.38 0.12 -0.03 -0.04 3.65 4.09 3hrdA1 ALA 315 H -0.02 0.15 -0.18 -0.55 8.40 7.80 3hrdA1 ALA 315 HA -0.19 0.04 0.36 -0.75 4.34 3.81 3hrdA1 ALA 315 HB3 -0.29 0.01 0.06 -0.04 1.41 1.15 3hrdA1 VAL 316 H -0.06 0.56 -0.29 -0.55 8.24 7.91 3hrdA1 VAL 316 HA -0.03 0.13 0.37 -0.75 4.13 3.85 3hrdA1 VAL 316 HB -0.16 0.12 -0.00 -0.04 2.12 2.05 3hrdA1 VAL 316 HG13 0.05 -0.02 -0.28 -0.04 0.97 0.68 3hrdA1 VAL 316 HG23 0.25 0.01 -0.13 -0.04 0.95 1.05 3hrdA1 ILE 317 H -0.50 0.57 -0.06 -0.55 8.25 7.71 3hrdA1 ILE 317 HA -0.82 0.02 0.25 -0.75 4.18 2.88 3hrdA1 ILE 317 HB -1.71 0.02 -0.01 -0.04 1.89 0.15 3hrdA1 ILE 317 HG12 -0.37 0.00 -0.31 -0.04 1.49 0.77 3hrdA1 ILE 317 HG13 -0.71 -0.04 -0.16 -0.04 1.21 0.26 3hrdA1 ILE 317 HG23 -0.37 0.04 -0.05 -0.04 0.93 0.52 3hrdA1 ILE 317 HD13 -0.26 0.00 -0.42 -0.04 0.88 0.17 3hrdA1 THR 318 H -0.24 0.42 -0.27 -0.55 8.28 7.64 3hrdA1 THR 318 HA -0.14 0.08 0.41 -0.75 4.39 3.98 3hrdA1 THR 318 HB -0.10 -0.01 0.01 -0.04 4.32 4.18 3hrdA1 THR 318 HG23 -0.15 0.14 0.03 -0.04 1.22 1.20 3hrdA1 ARG 319 H -0.11 0.47 -0.09 -0.55 8.46 8.18 3hrdA1 ARG 319 HA 0.09 -0.01 0.40 -0.75 4.34 4.07 3hrdA1 ARG 319 HB2 -0.09 0.02 0.20 -0.04 1.90 1.99 3hrdA1 ARG 319 HB3 -0.03 0.24 0.26 -0.04 1.80 2.23 3hrdA1 ARG 319 HG2 -0.12 -0.03 -0.13 -0.04 1.67 1.34 3hrdA1 ARG 319 HG3 0.13 -0.07 0.03 -0.04 1.67 1.71 3hrdA1 ARG 319 HD2 0.15 0.07 0.06 -0.04 3.22 3.46 3hrdA1 ARG 319 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.11 3hrdA1 ALA 320 H -0.04 0.68 -0.14 -0.55 8.40 8.36 3hrdA1 ALA 320 HA 0.05 -0.04 0.20 -0.75 4.34 3.80 3hrdA1 ALA 320 HB3 0.03 -0.01 0.00 -0.04 1.41 1.39 3hrdA1 THR 321 H -0.05 0.35 -0.52 -0.55 8.28 7.51 3hrdA1 THR 321 HA -0.02 0.00 0.40 -0.75 4.39 4.01 3hrdA1 THR 321 HB -0.08 0.09 0.14 -0.04 4.32 4.43 3hrdA1 THR 321 HG23 -0.08 -0.04 -0.23 -0.04 1.22 0.84 3hrdA1 VAL 322 H -0.00 0.64 -0.08 -0.55 8.24 8.25 3hrdA1 VAL 322 HA -0.10 0.04 0.42 -0.75 4.13 3.74 3hrdA1 VAL 322 HB -0.06 0.09 0.11 -0.04 2.12 2.22 3hrdA1 VAL 322 HG13 -0.30 -0.03 -0.07 -0.04 0.97 0.52 3hrdA1 VAL 322 HG23 -0.08 0.02 -0.01 -0.04 0.95 0.83 3hrdA1 HIS 323 H 0.16 0.36 -0.34 -0.55 8.41 8.04 3hrdA1 HIS 323 HA -0.04 0.24 1.00 -0.75 4.63 5.07 3hrdA1 HIS 323 HB2 0.02 0.05 -0.06 -0.04 3.26 3.23 3hrdA1 HIS 323 HB3 -0.00 -0.09 0.03 -0.04 3.20 3.09 3hrdA1 HIS 323 HD2 -0.04 -0.03 -0.06 -0.04 6.97 6.79 3hrdA1 HIS 323 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.61 3hrdA1 CYS 324 H 0.07 0.40 -0.15 -0.55 8.50 8.27 3hrdA1 CYS 324 HA 0.19 -0.01 0.25 -0.75 4.58 4.25 3hrdA1 CYS 324 HB2 0.06 -0.08 0.12 -0.04 2.97 3.03 3hrdA1 CYS 324 HB3 0.05 0.27 0.16 -0.04 2.97 3.41 3hrdA1 MET 325 H 0.01 0.13 -0.60 -0.55 8.47 7.46 3hrdA1 MET 325 HA 0.07 0.10 0.68 -0.75 4.52 4.62 3hrdA1 MET 325 HB2 0.05 -0.01 0.07 -0.04 2.15 2.21 3hrdA1 MET 325 HB3 0.02 -0.05 -0.02 -0.04 2.03 1.94 3hrdA1 MET 325 HG2 -0.02 0.25 -0.16 -0.04 2.63 2.66 3hrdA1 MET 325 HG3 -0.00 -0.06 -0.00 -0.04 2.56 2.45 3hrdA1 MET 325 HE3 -0.05 -0.01 -0.12 -0.04 2.10 1.89 3hrdA1 GLY 326 H -0.14 0.52 -0.04 -0.55 8.43 8.22 3hrdA1 GLY 326 HA2 -1.26 0.01 0.28 -0.51 4.01 2.52 3hrdA1 GLY 326 HA3 -0.64 0.14 0.58 -0.51 4.01 3.58 3hrdA1 PRO 327 HA -0.88 0.09 0.43 -0.51 4.44 3.57 3hrdA1 PRO 327 HB2 -0.53 -0.06 0.22 -0.04 2.28 1.86 3hrdA1 PRO 327 HB3 -0.41 -0.01 0.10 -0.04 2.02 1.66 3hrdA1 PRO 327 HG2 -1.25 0.08 -0.04 -0.04 2.03 0.78 3hrdA1 PRO 327 HG3 -0.41 -0.00 0.04 -0.04 2.03 1.61 3hrdA1 PRO 327 HD2 -1.12 0.14 0.10 -0.04 3.68 2.76 3hrdA1 PRO 327 HD3 -0.63 0.08 0.11 -0.04 3.65 3.17 3hrdA1 TYR 328 H -0.43 0.61 -0.60 -0.55 8.29 7.32 3hrdA1 TYR 328 HA -0.05 0.21 0.85 -0.75 4.56 4.81 3hrdA1 TYR 328 HB2 -0.05 0.04 -0.21 -0.04 3.06 2.80 3hrdA1 TYR 328 HB3 -0.02 0.09 -0.11 -0.04 2.98 2.90 3hrdA1 TYR 328 HD2 -0.09 0.20 -0.20 -0.04 7.15 7.01 3hrdA1 TYR 328 HE2 -0.07 -0.02 -0.11 -0.04 6.85 6.61 3hrdA1 VAL 329 H 0.25 0.74 0.15 -0.55 8.24 8.83 3hrdA1 VAL 329 HA 0.10 0.01 0.47 -0.75 4.13 3.96 3hrdA1 VAL 329 HB 0.08 0.04 0.16 -0.04 2.12 2.37 3hrdA1 VAL 329 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.87 3hrdA1 VAL 329 HG23 0.07 0.03 -0.06 -0.04 0.95 0.95 3hrdA1 VAL 330 H 0.09 0.23 0.10 -0.55 8.24 8.11 3hrdA1 VAL 330 HA 0.06 0.23 0.64 -0.75 4.13 4.31 3hrdA1 VAL 330 HB 0.08 -0.07 0.02 -0.04 2.12 2.12 3hrdA1 VAL 330 HG13 0.03 -0.05 -0.25 -0.04 0.97 0.66 3hrdA1 VAL 330 HG23 0.10 0.09 -0.31 -0.04 0.95 0.78 3hrdA1 PRO 331 HA 0.19 0.06 0.42 -0.51 4.44 4.60 3hrdA1 PRO 331 HB2 -0.05 -0.04 0.06 -0.04 2.28 2.21 3hrdA1 PRO 331 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 3hrdA1 PRO 331 HG2 -0.04 0.24 0.12 -0.04 2.03 2.31 3hrdA1 PRO 331 HG3 -0.02 0.02 0.11 -0.04 2.03 2.10 3hrdA1 PRO 331 HD2 0.01 0.13 -0.01 -0.04 3.68 3.77 3hrdA1 PRO 331 HD3 0.03 0.15 0.01 -0.04 3.65 3.80 3hrdA1 ASN 332 H 0.02 0.19 -0.45 -0.55 8.53 7.74 3hrdA1 ASN 332 HA -0.11 0.18 0.75 -0.75 4.76 4.82 3hrdA1 ASN 332 HB2 -0.15 0.14 0.20 -0.04 2.88 3.03 3hrdA1 ASN 332 HB3 -0.12 -0.18 -0.19 -0.04 2.79 2.26 3hrdA1 ASN 332 HD21 -0.09 -0.04 -0.08 -0.04 7.03 6.77 3hrdA1 ASN 332 HD22 -0.10 0.57 0.05 -0.04 7.74 8.21 3hrdA1 VAL 333 H 0.13 0.47 0.20 -0.55 8.24 8.49 3hrdA1 VAL 333 HA 0.04 0.31 1.12 -0.75 4.13 4.85 3hrdA1 VAL 333 HB 0.10 -0.04 0.02 -0.04 2.12 2.17 3hrdA1 VAL 333 HG13 0.02 0.00 -0.11 -0.04 0.97 0.85 3hrdA1 VAL 333 HG23 0.10 0.01 -0.23 -0.04 0.95 0.79 3hrdA1 ARG 334 H 0.05 0.64 0.48 -0.55 8.46 9.07 3hrdA1 ARG 334 HA -0.06 0.37 1.12 -0.75 4.34 5.02 3hrdA1 ARG 334 HB2 0.07 -0.08 0.06 -0.04 1.90 1.90 3hrdA1 ARG 334 HB3 0.09 -0.05 0.20 -0.04 1.80 2.01 3hrdA1 ARG 334 HG2 0.05 -0.00 -0.20 -0.04 1.67 1.48 3hrdA1 ARG 334 HG3 -0.00 0.07 0.10 -0.04 1.67 1.80 3hrdA1 ARG 334 HD2 0.13 -0.03 -0.03 -0.04 3.22 3.26 3hrdA1 ARG 334 HD3 0.22 0.01 -0.04 -0.04 3.22 3.38 3hrdA1 VAL 335 H -0.29 0.64 0.40 -0.55 8.24 8.45 3hrdA1 VAL 335 HA -0.03 0.29 1.17 -0.75 4.13 4.80 3hrdA1 VAL 335 HB -0.11 -0.11 0.12 -0.04 2.12 1.98 3hrdA1 VAL 335 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.75 3hrdA1 VAL 335 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.68 3hrdA1 ASP 336 H -0.02 0.73 0.44 -0.55 8.40 9.00 3hrdA1 ASP 336 HA 0.05 0.27 1.11 -0.75 4.63 5.30 3hrdA1 ASP 336 HB2 0.03 0.00 0.29 -0.04 2.71 2.99 3hrdA1 ASP 336 HB3 0.01 0.00 0.09 -0.04 2.70 2.77 3hrdA1 ALA 337 H -0.03 0.56 0.34 -0.55 8.40 8.73 3hrdA1 ALA 337 HA -0.13 0.31 1.01 -0.75 4.34 4.78 3hrdA1 ALA 337 HB3 -0.07 -0.02 -0.10 -0.04 1.41 1.19 3hrdA1 LYS 338 H -0.07 0.61 0.33 -0.55 8.42 8.74 3hrdA1 LYS 338 HA 0.09 0.32 1.09 -0.75 4.32 5.06 3hrdA1 LYS 338 HB2 0.05 0.00 -0.03 -0.04 1.87 1.84 3hrdA1 LYS 338 HB3 0.11 -0.01 0.19 -0.04 1.79 2.04 3hrdA1 LYS 338 HG2 0.24 -0.05 -0.22 -0.04 1.46 1.38 3hrdA1 LYS 338 HG3 0.14 0.07 0.06 -0.04 1.46 1.69 3hrdA1 LYS 338 HD2 0.38 -0.02 -0.03 -0.04 1.69 1.98 3hrdA1 LYS 338 HD3 0.19 -0.00 -0.05 -0.04 1.68 1.77 3hrdA1 LYS 338 HE2 0.11 0.01 -0.02 -0.04 2.99 3.04 3hrdA1 LYS 338 HE3 0.11 -0.00 -0.02 -0.04 2.99 3.04 3hrdA1 PHE 339 H 0.24 0.55 0.32 -0.55 8.34 8.90 3hrdA1 PHE 339 HA 0.11 0.17 1.09 -0.75 4.62 5.24 3hrdA1 PHE 339 HB2 0.01 -0.04 0.11 -0.04 3.15 3.19 3hrdA1 PHE 339 HB3 0.15 0.03 -0.02 -0.04 3.06 3.17 3hrdA1 PHE 339 HD2 0.03 -0.03 -0.38 -0.04 7.28 6.86 3hrdA1 PHE 339 HE2 -0.30 -0.00 -0.24 -0.04 7.38 6.80 3hrdA1 PHE 339 HZ -0.08 0.02 -0.25 -0.04 7.32 6.98 3hrdA1 VAL 340 H 0.08 0.66 0.47 -0.55 8.24 8.91 3hrdA1 VAL 340 HA 0.11 0.06 1.34 -0.75 4.13 4.89 3hrdA1 VAL 340 HB 0.10 0.20 0.02 -0.04 2.12 2.40 3hrdA1 VAL 340 HG13 0.14 -0.01 -0.19 -0.04 0.97 0.88 3hrdA1 VAL 340 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.82 3hrdA1 TYR 341 H 0.19 0.79 0.34 -0.55 8.29 9.06 3hrdA1 TYR 341 HA -0.00 0.19 0.61 -0.75 4.56 4.60 3hrdA1 TYR 341 HB2 0.05 -0.04 0.19 -0.04 3.06 3.22 3hrdA1 TYR 341 HB3 -0.00 0.07 -0.03 -0.04 2.98 2.97 3hrdA1 TYR 341 HD2 0.04 0.19 -0.20 -0.04 7.15 7.14 3hrdA1 TYR 341 HE2 -0.07 -0.10 -0.14 -0.04 6.85 6.49 3hrdA1 THR 342 H 0.07 0.53 0.07 -0.55 8.28 8.40 3hrdA1 THR 342 HA -0.08 0.15 0.59 -0.75 4.39 4.30 3hrdA1 THR 342 HB -0.07 0.06 -0.09 -0.04 4.32 4.18 3hrdA1 THR 342 HG23 0.01 0.02 -0.45 -0.04 1.22 0.76 3hrdA1 ASN 343 H -0.29 0.64 0.27 -0.55 8.53 8.61 3hrdA1 ASN 343 HA -0.18 0.35 0.80 -0.75 4.76 4.97 3hrdA1 ASN 343 HB2 -0.61 -0.07 0.07 -0.04 2.88 2.22 3hrdA1 ASN 343 HB3 -0.15 0.02 0.13 -0.04 2.79 2.75 3hrdA1 ASN 343 HD21 -1.01 -0.07 0.02 -0.04 7.03 5.92 3hrdA1 ASN 343 HD22 -0.38 0.72 0.20 -0.04 7.74 8.24 3hrdA1 ASN 344 H 0.00 -0.11 -0.55 -0.55 8.53 7.33 3hrdA1 ASN 344 HA 0.22 0.08 0.52 -0.75 4.76 4.83 3hrdA1 ASN 344 HB2 0.05 -0.12 -0.01 -0.04 2.88 2.76 3hrdA1 ASN 344 HB3 0.06 0.13 0.07 -0.04 2.79 3.01 3hrdA1 ASN 344 HD21 0.15 0.31 0.06 -0.04 7.03 7.52 3hrdA1 ASN 344 HD22 0.07 -0.10 -0.08 -0.04 7.74 7.58 3hrdA1 PRO 345 HA 0.09 0.07 0.45 -0.51 4.44 4.55 3hrdA1 PRO 345 HB2 0.05 -0.03 -0.04 -0.04 2.28 2.22 3hrdA1 PRO 345 HB3 0.07 0.21 0.06 -0.04 2.02 2.33 3hrdA1 PRO 345 HG2 0.03 0.01 0.06 -0.04 2.03 2.08 3hrdA1 PRO 345 HG3 0.06 0.08 0.09 -0.04 2.03 2.22 3hrdA1 PRO 345 HD2 0.04 0.06 0.17 -0.04 3.68 3.91 3hrdA1 PRO 345 HD3 0.08 0.09 0.22 -0.04 3.65 4.00 3hrdA1 MET 346 H 0.12 0.18 0.14 -0.55 8.47 8.37 3hrdA1 MET 346 HA 0.08 0.01 0.53 -0.75 4.52 4.39 3hrdA1 MET 346 HB2 0.28 -0.02 0.13 -0.04 2.15 2.49 3hrdA1 MET 346 HB3 0.16 0.09 0.06 -0.04 2.03 2.29 3hrdA1 MET 346 HG2 0.15 -0.07 -0.39 -0.04 2.63 2.28 3hrdA1 MET 346 HG3 0.21 0.21 -0.03 -0.04 2.56 2.91 3hrdA1 MET 346 HE3 0.11 -0.00 -0.04 -0.04 2.10 2.13 3hrdA1 SER 347 H -0.06 0.73 0.18 -0.55 8.46 8.77 3hrdA1 SER 347 HA -0.08 0.08 0.67 -0.75 4.49 4.40 3hrdA1 SER 347 HB2 -0.76 -0.04 0.22 -0.04 3.95 3.33 3hrdA1 SER 347 HB3 -1.65 -0.14 -0.04 -0.04 3.93 2.06 3hrdA1 GLY 348 H 0.17 0.75 0.21 -0.55 8.43 9.02 3hrdA1 GLY 348 HA2 0.43 0.06 0.97 -0.51 4.01 4.95 3hrdA1 GLY 348 HA3 0.32 -0.09 0.39 -0.51 4.01 4.12 3hrdA1 ALA 349 H 0.36 0.14 0.15 -0.55 8.40 8.50 3hrdA1 ALA 349 HA 0.21 0.12 0.82 -0.75 4.34 4.74 3hrdA1 ALA 349 HB3 -0.45 0.02 0.09 -0.04 1.41 1.03 3hrdA1 PHE 350 H 0.12 0.20 0.10 -0.55 8.34 8.21 3hrdA1 PHE 350 HA 0.12 0.29 0.73 -0.75 4.62 5.01 3hrdA1 PHE 350 HB2 -0.11 0.03 -0.39 -0.04 3.15 2.64 3hrdA1 PHE 350 HB3 -0.08 -0.04 0.01 -0.04 3.06 2.90 3hrdA1 PHE 350 HD2 -0.21 -0.02 -0.11 -0.04 7.28 6.90 3hrdA1 PHE 350 HE2 -0.23 -0.03 -0.36 -0.04 7.38 6.72 3hrdA1 PHE 350 HZ -0.24 0.18 -0.16 -0.04 7.32 7.06 3hrdA1 ARG 351 H 0.37 0.56 0.17 -0.55 8.46 9.01 3hrdA1 ARG 351 HA -0.02 -0.09 0.35 -0.75 4.34 3.83 3hrdA1 ARG 351 HB2 0.35 0.03 0.18 -0.04 1.90 2.42 3hrdA1 ARG 351 HB3 0.10 0.06 0.10 -0.04 1.80 2.02 3hrdA1 ARG 351 HG2 0.04 0.04 -0.10 -0.04 1.67 1.60 3hrdA1 ARG 351 HG3 0.11 -0.06 0.03 -0.04 1.67 1.71 3hrdA1 ARG 351 HD2 0.29 -0.02 0.04 -0.04 3.22 3.49 3hrdA1 ARG 351 HD3 0.08 0.05 -0.00 -0.04 3.22 3.30 3hrdA1 GLY 352 H -0.17 0.06 0.06 -0.55 8.43 7.83 3hrdA1 GLY 352 HA2 -0.04 0.05 0.34 -0.51 4.01 3.84 3hrdA1 GLY 352 HA3 -0.06 0.26 1.02 -0.51 4.01 4.73 3hrdA1 PHE 353 H -0.12 0.23 -0.05 -0.55 8.34 7.84 3hrdA1 PHE 353 HA 0.02 0.01 0.34 -0.75 4.62 4.24 3hrdA1 PHE 353 HB2 -0.05 0.04 -0.37 -0.04 3.15 2.73 3hrdA1 PHE 353 HB3 -0.03 0.11 0.19 -0.04 3.06 3.28 3hrdA1 PHE 353 HD2 -0.02 0.06 -0.05 -0.04 7.28 7.22 3hrdA1 PHE 353 HE2 -0.36 -0.01 -0.04 -0.04 7.38 6.94 3hrdA1 PHE 353 HZ -0.67 0.00 -0.03 -0.04 7.32 6.58 3hrdA1 GLY 354 H 0.09 0.11 -0.13 -0.55 8.43 7.96 3hrdA1 GLY 354 HA2 0.08 0.01 0.30 -0.51 4.01 3.89 3hrdA1 GLY 354 HA3 0.08 0.23 0.55 -0.51 4.01 4.36 3hrdA1 VAL 355 H -0.01 0.61 -0.44 -0.55 8.24 7.86 3hrdA1 VAL 355 HA -0.03 0.09 0.52 -0.75 4.13 3.95 3hrdA1 VAL 355 HB -0.10 0.04 0.06 -0.04 2.12 2.08 3hrdA1 VAL 355 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.77 3hrdA1 VAL 355 HG23 -0.33 0.05 -0.10 -0.04 0.95 0.54 3hrdA1 PRO 356 HA -0.08 0.10 0.42 -0.51 4.44 4.38 3hrdA1 PRO 356 HB2 -0.11 -0.00 -0.01 -0.04 2.28 2.11 3hrdA1 PRO 356 HB3 -0.12 0.08 0.04 -0.04 2.02 1.98 3hrdA1 PRO 356 HG2 -0.12 0.27 0.14 -0.04 2.03 2.28 3hrdA1 PRO 356 HG3 -0.08 0.06 0.09 -0.04 2.03 2.05 3hrdA1 PRO 356 HD2 -0.04 -0.09 -0.10 -0.04 3.68 3.41 3hrdA1 PRO 356 HD3 -0.05 0.15 0.12 -0.04 3.65 3.83 3hrdA1 GLN 357 H -0.04 0.10 -0.42 -0.55 8.47 7.56 3hrdA1 GLN 357 HA -0.04 0.06 0.32 -0.75 4.36 3.95 3hrdA1 GLN 357 HB2 0.02 0.15 -0.01 -0.04 2.15 2.26 3hrdA1 GLN 357 HB3 0.01 -0.01 -0.05 -0.04 2.02 1.93 3hrdA1 GLN 357 HG2 0.01 0.15 0.00 -0.04 2.40 2.53 3hrdA1 GLN 357 HG3 -0.04 -0.03 -0.04 -0.04 2.39 2.23 3hrdA1 GLN 357 HE21 0.10 -0.21 0.03 -0.04 6.97 6.85 3hrdA1 GLN 357 HE22 0.08 0.48 0.03 -0.04 7.69 8.24 3hrdA1 ALA 358 H -0.03 0.32 -0.25 -0.55 8.40 7.89 3hrdA1 ALA 358 HA -0.05 0.05 0.40 -0.75 4.34 3.98 3hrdA1 ALA 358 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 3hrdA1 SER 359 H -0.18 0.69 -0.21 -0.55 8.46 8.22 3hrdA1 SER 359 HA -1.78 -0.01 0.35 -0.75 4.49 2.30 3hrdA1 SER 359 HB2 -0.20 -0.06 0.00 -0.04 3.95 3.65 3hrdA1 SER 359 HB3 -0.13 0.04 0.06 -0.04 3.93 3.85 3hrdA1 VAL 360 H -0.18 0.44 -0.25 -0.55 8.24 7.70 3hrdA1 VAL 360 HA -0.11 -0.00 0.35 -0.75 4.13 3.61 3hrdA1 VAL 360 HB -0.07 0.19 0.08 -0.04 2.12 2.27 3hrdA1 VAL 360 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.88 3hrdA1 VAL 360 HG23 -0.03 0.04 0.04 -0.04 0.95 0.95 3hrdA1 CYS 361 H -0.29 0.30 -0.53 -0.55 8.50 7.42 3hrdA1 CYS 361 HA -1.39 0.03 0.46 -0.75 4.58 2.93 3hrdA1 CYS 361 HB2 -0.27 -0.07 0.04 -0.04 2.97 2.63 3hrdA1 CYS 361 HB3 -0.20 0.22 0.21 -0.04 2.97 3.16 3hrdA1 HIS 362 H -0.27 0.60 0.13 -0.55 8.41 8.33 3hrdA1 HIS 362 HA -0.04 0.05 0.32 -0.75 4.63 4.21 3hrdA1 HIS 362 HB2 0.12 0.07 -0.20 -0.04 3.26 3.21 3hrdA1 HIS 362 HB3 0.01 0.24 -0.17 -0.04 3.20 3.24 3hrdA1 HIS 362 HD2 -0.01 0.03 -0.26 -0.04 6.97 6.69 3hrdA1 HIS 362 HE1 -0.05 -0.03 -0.02 -0.04 7.75 7.60 3hrdA1 GLU 363 H -0.21 0.67 -0.20 -0.55 8.60 8.31 3hrdA1 GLU 363 HA 0.17 0.03 0.49 -0.75 4.29 4.23 3hrdA1 GLU 363 HB2 -0.05 0.21 0.01 -0.04 2.09 2.22 3hrdA1 GLU 363 HB3 0.05 -0.06 -0.04 -0.04 1.99 1.90 3hrdA1 GLU 363 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 3hrdA1 GLU 363 HG3 0.07 -0.04 -0.05 -0.04 2.34 2.29 3hrdA1 GLY 364 H -0.13 0.44 -0.27 -0.55 8.43 7.92 3hrdA1 GLY 364 HA2 0.09 -0.01 0.47 -0.51 4.01 4.05 3hrdA1 GLY 364 HA3 0.16 0.13 0.34 -0.51 4.01 4.13 3hrdA1 GLN 365 H -0.01 0.51 -0.27 -0.55 8.47 8.15 3hrdA1 GLN 365 HA 0.14 0.01 0.36 -0.75 4.36 4.11 3hrdA1 GLN 365 HB2 0.06 0.19 0.12 -0.04 2.15 2.48 3hrdA1 GLN 365 HB3 0.08 -0.05 -0.03 -0.04 2.02 1.97 3hrdA1 GLN 365 HG2 -0.01 0.20 -0.02 -0.04 2.40 2.54 3hrdA1 GLN 365 HG3 0.08 -0.03 -0.09 -0.04 2.39 2.31 3hrdA1 GLN 365 HE21 0.15 0.24 -0.17 -0.04 6.97 7.14 3hrdA1 GLN 365 HE22 0.14 -0.06 -0.19 -0.04 7.69 7.54 3hrdA1 MET 366 H 0.04 0.51 -0.10 -0.55 8.47 8.37 3hrdA1 MET 366 HA -0.05 0.03 0.34 -0.75 4.52 4.09 3hrdA1 MET 366 HB2 0.02 0.04 0.11 -0.04 2.15 2.28 3hrdA1 MET 366 HB3 -0.12 -0.05 -0.03 -0.04 2.03 1.79 3hrdA1 MET 366 HG2 0.03 0.41 0.11 -0.04 2.63 3.14 3hrdA1 MET 366 HG3 -0.34 -0.07 -0.05 -0.04 2.56 2.06 3hrdA1 MET 366 HE3 -0.99 0.01 -0.10 -0.04 2.10 0.98 3hrdA1 ASN 367 H 0.04 0.57 -0.28 -0.55 8.53 8.32 3hrdA1 ASN 367 HA 0.02 -0.00 0.48 -0.75 4.76 4.51 3hrdA1 ASN 367 HB2 0.05 0.16 0.13 -0.04 2.88 3.18 3hrdA1 ASN 367 HB3 0.04 -0.05 0.02 -0.04 2.79 2.76 3hrdA1 ASN 367 HD21 0.05 -0.08 -0.04 -0.04 7.03 6.92 3hrdA1 ASN 367 HD22 0.05 0.03 -0.05 -0.04 7.74 7.73 3hrdA1 ALA 368 H 0.05 0.46 -0.25 -0.55 8.40 8.12 3hrdA1 ALA 368 HA 0.03 0.02 0.48 -0.75 4.34 4.12 3hrdA1 ALA 368 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 3hrdA1 LEU 369 H 0.03 0.50 -0.21 -0.55 8.37 8.15 3hrdA1 LEU 369 HA 0.02 0.01 0.38 -0.75 4.35 4.01 3hrdA1 LEU 369 HB2 -0.01 0.13 0.14 -0.04 1.64 1.86 3hrdA1 LEU 369 HB3 -0.01 -0.02 -0.10 -0.04 1.64 1.48 3hrdA1 LEU 369 HG 0.03 0.11 -0.04 -0.04 1.64 1.70 3hrdA1 LEU 369 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 3hrdA1 LEU 369 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 3hrdA1 ALA 370 H 0.00 0.63 -0.10 -0.55 8.40 8.39 3hrdA1 ALA 370 HA -0.00 -0.03 0.24 -0.75 4.34 3.80 3hrdA1 ALA 370 HB3 0.01 0.04 -0.08 -0.04 1.41 1.34 3hrdA1 LYS 371 H 0.01 0.47 -0.32 -0.55 8.42 8.03 3hrdA1 LYS 371 HA 0.01 0.04 0.45 -0.75 4.32 4.07 3hrdA1 LYS 371 HB2 0.01 0.02 0.14 -0.04 1.87 2.00 3hrdA1 LYS 371 HB3 0.01 0.06 0.18 -0.04 1.79 2.00 3hrdA1 LYS 371 HG2 0.01 0.01 -0.17 -0.04 1.46 1.27 3hrdA1 LYS 371 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 3hrdA1 LYS 371 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 3hrdA1 LYS 371 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 3hrdA1 LYS 371 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 3hrdA1 LYS 371 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3hrdA1 ALA 372 H 0.01 0.59 -0.07 -0.55 8.40 8.38 3hrdA1 ALA 372 HA 0.01 0.01 0.46 -0.75 4.34 4.06 3hrdA1 ALA 372 HB3 0.01 -0.01 0.11 -0.04 1.41 1.49 3hrdA1 LEU 373 H 0.01 0.69 -0.14 -0.55 8.37 8.38 3hrdA1 LEU 373 HA 0.01 0.07 0.57 -0.75 4.35 4.25 3hrdA1 LEU 373 HB2 0.00 -0.00 -0.02 -0.04 1.64 1.58 3hrdA1 LEU 373 HB3 0.00 -0.01 0.10 -0.04 1.64 1.70 3hrdA1 LEU 373 HG 0.01 0.04 -0.03 -0.04 1.64 1.62 3hrdA1 LEU 373 HD13 0.00 0.03 -0.09 -0.04 0.93 0.83 3hrdA1 LEU 373 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 3hrdA1 GLY 374 H 0.00 0.29 -0.86 -0.55 8.43 7.32 3hrdA1 GLY 374 HA2 0.00 0.04 0.33 -0.51 4.01 3.88 3hrdA1 GLY 374 HA3 0.00 -0.07 0.32 -0.51 4.01 3.75 3hrdA1 MET 375 H 0.01 0.59 -0.11 -0.55 8.47 8.42 3hrdA1 MET 375 HA 0.01 0.15 0.82 -0.75 4.52 4.75 3hrdA1 MET 375 HB2 0.00 -0.07 -0.09 -0.04 2.15 1.96 3hrdA1 MET 375 HB3 0.01 -0.14 0.02 -0.04 2.03 1.87 3hrdA1 MET 375 HG2 0.00 0.03 -0.12 -0.04 2.63 2.50 3hrdA1 MET 375 HG3 0.00 0.11 -0.27 -0.04 2.56 2.37 3hrdA1 MET 375 HE3 0.00 -0.01 -0.09 -0.04 2.10 1.96 3hrdA1 ASP 376 H 0.02 0.11 0.13 -0.55 8.40 8.12 3hrdA1 ASP 376 HA 0.04 0.23 0.56 -0.75 4.63 4.70 3hrdA1 ASP 376 HB2 0.06 0.14 0.12 -0.04 2.71 2.98 3hrdA1 ASP 376 HB3 0.06 -0.09 0.20 -0.04 2.70 2.83 3hrdA1 PRO 377 HA 0.03 0.10 0.30 -0.51 4.44 4.36 3hrdA1 PRO 377 HB2 0.08 0.03 -0.03 -0.04 2.28 2.31 3hrdA1 PRO 377 HB3 0.05 0.09 0.09 -0.04 2.02 2.22 3hrdA1 PRO 377 HG2 0.23 -0.07 0.06 -0.04 2.03 2.21 3hrdA1 PRO 377 HG3 0.10 0.10 0.06 -0.04 2.03 2.25 3hrdA1 PRO 377 HD2 0.08 0.06 0.23 -0.04 3.68 4.00 3hrdA1 PRO 377 HD3 0.03 0.27 0.20 -0.04 3.65 4.12 3hrdA1 ILE 378 H 0.13 0.10 -0.32 -0.55 8.25 7.60 3hrdA1 ILE 378 HA 0.03 0.12 0.47 -0.75 4.18 4.05 3hrdA1 ILE 378 HB 0.04 -0.02 0.03 -0.04 1.89 1.91 3hrdA1 ILE 378 HG12 0.03 -0.03 -0.01 -0.04 1.49 1.43 3hrdA1 ILE 378 HG13 -0.23 0.03 0.02 -0.04 1.21 0.99 3hrdA1 ILE 378 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.69 3hrdA1 ILE 378 HD13 -0.03 0.02 -0.01 -0.04 0.88 0.81 3hrdA1 ASP 379 H 0.05 0.17 -0.13 -0.55 8.40 7.94 3hrdA1 ASP 379 HA 0.02 0.04 0.48 -0.75 4.63 4.41 3hrdA1 ASP 379 HB2 0.03 0.05 0.19 -0.04 2.71 2.94 3hrdA1 ASP 379 HB3 0.02 0.06 -0.01 -0.04 2.70 2.73 3hrdA1 ILE 380 H 0.01 0.48 -0.13 -0.55 8.25 8.06 3hrdA1 ILE 380 HA -0.02 0.10 0.35 -0.75 4.18 3.86 3hrdA1 ILE 380 HB -0.02 -0.02 -0.04 -0.04 1.89 1.77 3hrdA1 ILE 380 HG12 -0.10 -0.02 -0.05 -0.04 1.49 1.28 3hrdA1 ILE 380 HG13 -0.04 0.09 0.08 -0.04 1.21 1.30 3hrdA1 ILE 380 HG23 -0.04 0.03 -0.13 -0.04 0.93 0.75 3hrdA1 ILE 380 HD13 -0.03 0.02 -0.13 -0.04 0.88 0.69 3hrdA1 ARG 381 H -0.01 0.19 -0.64 -0.55 8.46 7.45 3hrdA1 ARG 381 HA -0.12 0.10 0.52 -0.75 4.34 4.09 3hrdA1 ARG 381 HB2 0.05 0.12 0.12 -0.04 1.90 2.15 3hrdA1 ARG 381 HB3 0.17 -0.08 -0.03 -0.04 1.80 1.82 3hrdA1 ARG 381 HG2 -0.04 -0.03 -0.06 -0.04 1.67 1.50 3hrdA1 ARG 381 HG3 -0.02 0.15 -0.01 -0.04 1.67 1.74 3hrdA1 ARG 381 HD2 0.07 0.01 -0.08 -0.04 3.22 3.18 3hrdA1 ARG 381 HD3 0.14 -0.07 -0.04 -0.04 3.22 3.21 3hrdA1 ILE 382 H 0.02 0.44 0.02 -0.55 8.25 8.18 3hrdA1 ILE 382 HA 0.05 -0.04 0.45 -0.75 4.18 3.88 3hrdA1 ILE 382 HB 0.02 0.08 0.18 -0.04 1.89 2.13 3hrdA1 ILE 382 HG12 0.02 -0.10 0.06 -0.04 1.49 1.43 3hrdA1 ILE 382 HG13 0.02 0.36 0.09 -0.04 1.21 1.65 3hrdA1 ILE 382 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 3hrdA1 ILE 382 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 3hrdA1 LEU 383 H 0.01 0.55 -0.18 -0.55 8.37 8.20 3hrdA1 LEU 383 HA 0.02 -0.00 0.38 -0.75 4.35 3.99 3hrdA1 LEU 383 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 3hrdA1 LEU 383 HB3 -0.01 0.14 0.07 -0.04 1.64 1.80 3hrdA1 LEU 383 HG 0.00 -0.02 -0.29 -0.04 1.64 1.30 3hrdA1 LEU 383 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 3hrdA1 LEU 383 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.71 3hrdA1 ASN 384 H 0.01 0.25 -0.29 -0.55 8.53 7.95 3hrdA1 ASN 384 HA 0.06 0.15 0.78 -0.75 4.76 4.99 3hrdA1 ASN 384 HB2 -0.09 0.08 0.08 -0.04 2.88 2.91 3hrdA1 ASN 384 HB3 0.06 -0.08 0.14 -0.04 2.79 2.87 3hrdA1 ASN 384 HD21 -0.06 0.38 0.20 -0.04 7.03 7.51 3hrdA1 ASN 384 HD22 -0.13 0.34 0.16 -0.04 7.74 8.07 3hrdA1 ALA 385 H 0.10 0.21 -0.41 -0.55 8.40 7.75 3hrdA1 ALA 385 HA 0.18 0.08 0.47 -0.75 4.34 4.31 3hrdA1 ALA 385 HB3 0.07 0.01 0.09 -0.04 1.41 1.55 3hrdA1 HIS 386 H 0.04 0.23 0.23 -0.55 8.41 8.38 3hrdA1 HIS 386 HA -0.01 0.08 0.46 -0.75 4.63 4.40 3hrdA1 HIS 386 HB2 -0.06 -0.08 0.08 -0.04 3.26 3.16 3hrdA1 HIS 386 HB3 -0.04 -0.05 -0.08 -0.04 3.20 2.99 3hrdA1 HIS 386 HD2 -0.02 0.02 -0.43 -0.04 6.97 6.49 3hrdA1 HIS 386 HE1 -0.13 -0.01 -0.08 -0.04 7.75 7.48 3hrdA1 GLN 387 H 0.01 0.27 0.21 -0.55 8.47 8.41 3hrdA1 GLN 387 HA 0.03 0.06 0.64 -0.75 4.36 4.33 3hrdA1 GLN 387 HB2 0.01 0.04 -0.08 -0.04 2.15 2.08 3hrdA1 GLN 387 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 3hrdA1 GLN 387 HG2 0.03 -0.04 -0.14 -0.04 2.40 2.22 3hrdA1 GLN 387 HG3 0.04 0.23 -0.42 -0.04 2.39 2.20 3hrdA1 GLN 387 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 3hrdA1 GLN 387 HE22 0.03 0.13 -0.06 -0.04 7.69 7.74 3hrdA1 VAL 388 H 0.00 0.12 0.08 -0.55 8.24 7.90 3hrdA1 VAL 388 HA -0.02 -0.03 0.25 -0.75 4.13 3.57 3hrdA1 VAL 388 HB -0.00 0.00 0.10 -0.04 2.12 2.17 3hrdA1 VAL 388 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 3hrdA1 VAL 388 HG23 -0.00 -0.02 -0.12 -0.04 0.95 0.77 3hrdA1 GLY 389 H -0.04 0.52 0.32 -0.55 8.43 8.68 3hrdA1 GLY 389 HA2 -0.03 0.01 0.36 -0.51 4.01 3.85 3hrdA1 GLY 389 HA3 -0.02 0.15 0.81 -0.51 4.01 4.44 3hrdA1 ALA 390 H -0.06 0.52 -0.01 -0.55 8.40 8.30 3hrdA1 ALA 390 HA -0.05 0.08 0.44 -0.75 4.34 4.05 3hrdA1 ALA 390 HB3 -0.15 -0.01 0.09 -0.04 1.41 1.30 3hrdA1 LYS 391 H -0.05 0.15 0.17 -0.55 8.42 8.14 3hrdA1 LYS 391 HA -0.08 0.15 0.82 -0.75 4.32 4.45 3hrdA1 LYS 391 HB2 0.00 0.01 0.07 -0.04 1.87 1.92 3hrdA1 LYS 391 HB3 0.05 -0.03 0.10 -0.04 1.79 1.87 3hrdA1 LYS 391 HG2 0.01 0.11 -0.19 -0.04 1.46 1.34 3hrdA1 LYS 391 HG3 -0.00 0.04 -0.11 -0.04 1.46 1.34 3hrdA1 LYS 391 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 3hrdA1 LYS 391 HD3 0.20 -0.02 -0.03 -0.04 1.68 1.79 3hrdA1 LYS 391 HE2 0.09 -0.04 0.01 -0.04 2.99 3.01 3hrdA1 LYS 391 HE3 0.20 -0.02 0.00 -0.04 2.99 3.13 3hrdA1 LEU 392 H -0.16 1.05 0.29 -0.55 8.37 9.00 3hrdA1 LEU 392 HA -0.25 0.16 0.61 -0.75 4.35 4.11 3hrdA1 LEU 392 HB2 -0.18 0.24 0.18 -0.04 1.64 1.84 3hrdA1 LEU 392 HB3 -0.21 -0.18 0.05 -0.04 1.64 1.26 3hrdA1 LEU 392 HG -0.14 0.03 -0.00 -0.04 1.64 1.49 3hrdA1 LEU 392 HD13 -0.42 0.04 -0.22 -0.04 0.93 0.29 3hrdA1 LEU 392 HD23 -0.12 -0.01 -0.12 -0.04 0.89 0.60 3hrdA1 ALA 393 H -0.31 0.22 0.15 -0.55 8.40 7.92 3hrdA1 ALA 393 HA -1.68 0.14 0.34 -0.75 4.34 2.39 3hrdA1 ALA 393 HB3 -0.22 0.04 0.07 -0.04 1.41 1.26 3hrdA1 THR 394 H -0.28 -0.02 -0.56 -0.55 8.28 6.87 3hrdA1 THR 394 HA -0.12 0.26 0.87 -0.75 4.39 4.65 3hrdA1 THR 394 HB -0.09 0.04 0.15 -0.04 4.32 4.38 3hrdA1 THR 394 HG23 -0.13 0.01 -0.07 -0.04 1.22 0.99 3hrdA1 GLY 395 H -0.28 0.63 -0.13 -0.55 8.43 8.11 3hrdA1 GLY 395 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 3hrdA1 GLY 395 HA3 -0.01 0.15 0.67 -0.51 4.01 4.30 3hrdA1 GLN 396 H -0.12 -0.07 -0.40 -0.55 8.47 7.35 3hrdA1 GLN 396 HA -0.06 0.11 0.49 -0.75 4.36 4.15 3hrdA1 GLN 396 HB2 -0.07 0.05 -0.01 -0.04 2.15 2.08 3hrdA1 GLN 396 HB3 -0.11 -0.10 0.02 -0.04 2.02 1.79 3hrdA1 GLN 396 HG2 -0.08 -0.00 -0.45 -0.04 2.40 1.82 3hrdA1 GLN 396 HG3 -0.06 0.04 -0.02 -0.04 2.39 2.31 3hrdA1 GLN 396 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.83 3hrdA1 GLN 396 HE22 -0.04 0.03 -0.05 -0.04 7.69 7.59 3hrdA1 VAL 397 H -0.05 0.17 0.20 -0.55 8.24 8.01 3hrdA1 VAL 397 HA -0.08 0.34 0.97 -0.75 4.13 4.60 3hrdA1 VAL 397 HB -0.03 0.04 0.01 -0.04 2.12 2.09 3hrdA1 VAL 397 HG13 -0.03 -0.03 0.06 -0.04 0.97 0.93 3hrdA1 VAL 397 HG23 -0.04 0.06 -0.24 -0.04 0.95 0.70 3hrdA1 LEU 398 H -0.10 0.58 0.15 -0.55 8.37 8.46 3hrdA1 LEU 398 HA -0.05 0.02 0.50 -0.75 4.35 4.06 3hrdA1 LEU 398 HB2 -0.08 -0.03 0.20 -0.04 1.64 1.70 3hrdA1 LEU 398 HB3 -0.04 -0.02 -0.05 -0.04 1.64 1.49 3hrdA1 LEU 398 HG -0.18 0.09 -0.03 -0.04 1.64 1.49 3hrdA1 LEU 398 HD13 -0.15 -0.00 -0.10 -0.04 0.93 0.64 3hrdA1 LEU 398 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.74 3hrdA1 GLU 399 H -0.03 0.11 0.24 -0.55 8.60 8.38 3hrdA1 GLU 399 HA -0.02 0.22 0.92 -0.75 4.29 4.65 3hrdA1 GLU 399 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.11 3hrdA1 GLU 399 HB3 -0.01 -0.01 0.07 -0.04 1.99 1.99 3hrdA1 GLU 399 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.26 3hrdA1 GLU 399 HG3 -0.03 0.16 -0.16 -0.04 2.34 2.27 3hrdA1 ASN 400 H -0.01 0.17 0.12 -0.55 8.53 8.26 3hrdA1 ASN 400 HA -0.00 0.10 0.48 -0.75 4.76 4.58 3hrdA1 ASN 400 HB2 0.00 -0.08 0.13 -0.04 2.88 2.88 3hrdA1 ASN 400 HB3 -0.00 0.20 -0.21 -0.04 2.79 2.73 3hrdA1 ASN 400 HD21 -0.01 0.03 -0.07 -0.04 7.03 6.94 3hrdA1 ASN 400 HD22 -0.01 0.05 -0.22 -0.04 7.74 7.52 3hrdA1 SER 401 H 0.00 0.16 0.10 -0.55 8.46 8.18 3hrdA1 SER 401 HA 0.01 0.01 0.33 -0.75 4.49 4.08 3hrdA1 SER 401 HB2 0.01 0.01 0.01 -0.04 3.95 3.94 3hrdA1 SER 401 HB3 0.00 0.08 -0.04 -0.04 3.93 3.93 3hrdA1 VAL 402 H 0.01 0.17 -0.11 -0.55 8.24 7.76 3hrdA1 VAL 402 HA 0.01 0.18 0.82 -0.75 4.13 4.39 3hrdA1 VAL 402 HB 0.01 -0.08 -0.04 -0.04 2.12 1.97 3hrdA1 VAL 402 HG13 0.04 -0.02 -0.32 -0.04 0.97 0.62 3hrdA1 VAL 402 HG23 0.00 0.08 -0.37 -0.04 0.95 0.62 3hrdA1 GLY 403 H 0.01 0.24 -0.01 -0.55 8.43 8.12 3hrdA1 GLY 403 HA2 0.01 0.23 0.92 -0.51 4.01 4.66 3hrdA1 GLY 403 HA3 0.01 0.08 0.33 -0.51 4.01 3.91 3hrdA1 LEU 404 H 0.01 0.24 -0.09 -0.55 8.37 7.98 3hrdA1 LEU 404 HA -0.01 0.08 0.49 -0.75 4.35 4.16 3hrdA1 LEU 404 HB2 -0.04 0.00 0.13 -0.04 1.64 1.69 3hrdA1 LEU 404 HB3 0.00 0.16 0.15 -0.04 1.64 1.91 3hrdA1 LEU 404 HG 0.00 0.02 -0.23 -0.04 1.64 1.39 3hrdA1 LEU 404 HD13 -0.05 -0.02 0.07 -0.04 0.93 0.89 3hrdA1 LEU 404 HD23 -0.15 -0.04 0.13 -0.04 0.89 0.79 3hrdA1 ILE 405 H 0.01 0.20 -0.06 -0.55 8.25 7.85 3hrdA1 ILE 405 HA 0.02 0.11 0.43 -0.75 4.18 3.99 3hrdA1 ILE 405 HB 0.01 -0.02 0.07 -0.04 1.89 1.91 3hrdA1 ILE 405 HG12 0.03 0.03 0.09 -0.04 1.49 1.60 3hrdA1 ILE 405 HG13 0.03 -0.02 0.03 -0.04 1.21 1.22 3hrdA1 ILE 405 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 3hrdA1 ILE 405 HD13 0.03 0.04 -0.00 -0.04 0.88 0.91 3hrdA1 GLU 406 H 0.00 0.10 -0.42 -0.55 8.60 7.74 3hrdA1 GLU 406 HA -0.00 0.08 0.47 -0.75 4.29 4.09 3hrdA1 GLU 406 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 3hrdA1 GLU 406 HB3 0.00 0.12 0.07 -0.04 1.99 2.13 3hrdA1 GLU 406 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.24 3hrdA1 GLU 406 HG3 -0.00 0.00 0.06 -0.04 2.34 2.36 3hrdA1 THR 407 H -0.00 0.36 -0.15 -0.55 8.28 7.94 3hrdA1 THR 407 HA -0.01 0.03 0.40 -0.75 4.39 4.06 3hrdA1 THR 407 HB -0.01 -0.02 0.04 -0.04 4.32 4.29 3hrdA1 THR 407 HG23 -0.01 0.06 0.07 -0.04 1.22 1.31 3hrdA1 LEU 408 H -0.00 0.48 -0.14 -0.55 8.37 8.16 3hrdA1 LEU 408 HA -0.02 0.01 0.37 -0.75 4.35 3.96 3hrdA1 LEU 408 HB2 0.00 0.10 0.18 -0.04 1.64 1.88 3hrdA1 LEU 408 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 3hrdA1 LEU 408 HG 0.01 0.15 0.05 -0.04 1.64 1.81 3hrdA1 LEU 408 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.73 3hrdA1 LEU 408 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 3hrdA1 GLU 409 H -0.01 0.62 -0.05 -0.55 8.60 8.61 3hrdA1 GLU 409 HA -0.03 0.01 0.45 -0.75 4.29 3.96 3hrdA1 GLU 409 HB2 -0.01 0.01 0.18 -0.04 2.09 2.23 3hrdA1 GLU 409 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 3hrdA1 GLU 409 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 3hrdA1 GLU 409 HG3 -0.00 0.16 0.12 -0.04 2.34 2.58 3hrdA1 LYS 410 H -0.02 0.72 0.01 -0.55 8.42 8.57 3hrdA1 LYS 410 HA -0.02 -0.01 0.39 -0.75 4.32 3.93 3hrdA1 LYS 410 HB2 -0.01 0.09 0.16 -0.04 1.87 2.06 3hrdA1 LYS 410 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 3hrdA1 LYS 410 HG2 -0.01 0.01 0.13 -0.04 1.46 1.55 3hrdA1 LYS 410 HG3 -0.01 -0.05 0.00 -0.04 1.46 1.36 3hrdA1 LYS 410 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 3hrdA1 LYS 410 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.63 3hrdA1 LYS 410 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 3hrdA1 LYS 410 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 3hrdA1 ALA 411 H -0.04 0.68 -0.23 -0.55 8.40 8.27 3hrdA1 ALA 411 HA -0.04 -0.02 0.40 -0.75 4.34 3.93 3hrdA1 ALA 411 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 3hrdA1 ARG 412 H -0.12 0.57 -0.05 -0.55 8.46 8.30 3hrdA1 ARG 412 HA -0.44 -0.02 0.45 -0.75 4.34 3.57 3hrdA1 ARG 412 HB2 -0.27 -0.00 0.14 -0.04 1.90 1.72 3hrdA1 ARG 412 HB3 -0.14 0.11 0.18 -0.04 1.80 1.91 3hrdA1 ARG 412 HG2 -0.14 0.03 -0.17 -0.04 1.67 1.35 3hrdA1 ARG 412 HG3 -0.77 -0.06 0.04 -0.04 1.67 0.84 3hrdA1 ARG 412 HD2 0.08 0.00 -0.02 -0.04 3.22 3.25 3hrdA1 ARG 412 HD3 -0.10 -0.10 -0.00 -0.04 3.22 2.98 3hrdA1 GLU 413 H -0.07 0.71 -0.06 -0.55 8.60 8.63 3hrdA1 GLU 413 HA -0.03 0.01 0.40 -0.75 4.29 3.91 3hrdA1 GLU 413 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.12 3hrdA1 GLU 413 HB3 -0.03 0.10 0.16 -0.04 1.99 2.18 3hrdA1 GLU 413 HG2 -0.01 0.00 -0.23 -0.04 2.34 2.06 3hrdA1 GLU 413 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 3hrdA1 LYS 414 H -0.04 0.61 -0.17 -0.55 8.42 8.25 3hrdA1 LYS 414 HA -0.01 0.02 0.47 -0.75 4.32 4.04 3hrdA1 LYS 414 HB2 -0.02 0.06 0.14 -0.04 1.87 2.01 3hrdA1 LYS 414 HB3 -0.03 0.10 0.16 -0.04 1.79 1.98 3hrdA1 LYS 414 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 3hrdA1 LYS 414 HG3 -0.00 -0.05 -0.10 -0.04 1.46 1.27 3hrdA1 LYS 414 HD2 -0.00 -0.01 0.08 -0.04 1.69 1.72 3hrdA1 LYS 414 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 3hrdA1 LYS 414 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 3hrdA1 LYS 414 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 3hrdA1 ALA 415 H -0.06 0.64 -0.03 -0.55 8.40 8.40 3hrdA1 ALA 415 HA 0.02 -0.01 0.42 -0.75 4.34 4.02 3hrdA1 ALA 415 HB3 -0.04 0.02 0.09 -0.04 1.41 1.43 3hrdA1 VAL 416 H -0.00 0.71 -0.13 -0.55 8.24 8.27 3hrdA1 VAL 416 HA 0.15 0.04 0.39 -0.75 4.13 3.95 3hrdA1 VAL 416 HB 0.03 0.15 0.16 -0.04 2.12 2.42 3hrdA1 VAL 416 HG13 0.05 0.01 -0.13 -0.04 0.97 0.86 3hrdA1 VAL 416 HG23 0.10 0.10 0.02 -0.04 0.95 1.13 3hrdA1 GLU 417 H 0.02 0.34 -0.29 -0.55 8.60 8.12 3hrdA1 GLU 417 HA 0.02 0.06 0.49 -0.75 4.29 4.10 3hrdA1 GLU 417 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 3hrdA1 GLU 417 HB3 0.01 0.14 0.23 -0.04 1.99 2.33 3hrdA1 GLU 417 HG2 0.01 0.03 -0.33 -0.04 2.34 2.01 3hrdA1 GLU 417 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 3hrdA1 VAL 418 H 0.02 0.56 0.12 -0.55 8.24 8.39 3hrdA1 VAL 418 HA 0.02 0.20 0.91 -0.75 4.13 4.51 3hrdA1 VAL 418 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 3hrdA1 VAL 418 HG13 0.01 0.02 -0.00 -0.04 0.97 0.96 3hrdA1 VAL 418 HG23 0.02 0.03 -0.12 -0.04 0.95 0.83 3hrdA1 MET 419 H 0.05 0.59 0.07 -0.55 8.47 8.63 3hrdA1 MET 419 HA 0.03 0.22 0.91 -0.75 4.52 4.93 3hrdA1 MET 419 HB2 0.04 -0.02 0.13 -0.04 2.15 2.26 3hrdA1 MET 419 HB3 0.04 -0.03 -0.11 -0.04 2.03 1.89 3hrdA1 MET 419 HG2 0.08 -0.01 0.07 -0.04 2.63 2.74 3hrdA1 MET 419 HG3 0.11 -0.02 -0.27 -0.04 2.56 2.34 3hrdA1 MET 419 HE3 0.04 -0.01 -0.04 -0.04 2.10 2.05 3hrdA1 GLY 420 H 0.05 0.27 -0.03 -0.55 8.43 8.17 3hrdA1 GLY 420 HA2 0.04 0.16 0.37 -0.51 4.01 4.07 3hrdA1 GLY 420 HA3 0.03 0.04 0.51 -0.51 4.01 4.08 3hrdA1 TYR 421 H 0.17 0.24 -0.26 -0.55 8.29 7.88 3hrdA1 TYR 421 HA 0.00 0.11 0.12 -0.75 4.56 4.04 3hrdA1 TYR 421 HB2 0.01 -0.02 -0.27 -0.04 3.06 2.74 3hrdA1 TYR 421 HB3 0.01 -0.01 -0.11 -0.04 2.98 2.83 3hrdA1 TYR 421 HD2 0.01 0.02 -0.03 -0.04 7.15 7.11 3hrdA1 TYR 421 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79