============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 12 0.900 -38.419 -2.204 41.737 -99.200 -91.000 TYR 26 0.840 -9.678 2.418 62.701 -99.200 -91.000 PHE 28 1.000 -7.878 6.706 60.935 -99.200 -91.000 TYR 34 0.840 -0.794 2.458 64.507 -99.200 -91.000 PHE 41 1.000 -5.601 -1.039 55.172 -99.200 -91.000 PHE 46 1.000 -12.506 0.040 44.981 -99.200 -91.000 PHE 51 1.000 -2.386 -5.958 54.175 -99.200 -91.000 PHE 75 1.000 8.077 -24.408 47.522 -99.200 -91.000 TYR 78 0.840 13.688 -12.969 48.184 -99.200 -91.000 TYR 93 0.840 10.863 -11.324 61.953 -99.200 -91.000 HIS 97 0.900 13.491 -14.434 64.126 -99.200 -91.000 TYR 122 0.840 24.773 5.864 51.001 -99.200 -91.000 PHE 126 1.000 11.400 5.555 41.220 -99.200 -91.000 TYR 151 0.840 27.413 -3.359 42.153 -99.200 -91.000 PHE 154 1.000 29.628 -9.314 45.233 -99.200 -91.000 TRP 157 1.040 33.280 -11.074 51.093 -99.200 -91.000 TRP6 157 1.020 31.569 -12.337 50.049 -99.200 -91.000 TRP 176 1.040 31.497 -25.131 43.465 -99.200 -91.000 TRP6 176 1.020 30.818 -24.509 45.654 -99.200 -91.000 TYR 196 0.840 20.480 -14.559 49.953 -99.200 -91.000 TYR 197 0.840 25.126 -15.686 59.807 -99.200 -91.000 TRP 198 1.040 20.329 -14.436 60.026 -99.200 -91.000 TRP6 198 1.020 20.627 -15.427 62.168 -99.200 -91.000 HIS 203 0.900 20.767 -26.789 58.418 -99.200 -91.000 PHE 207 1.000 16.387 -24.610 45.010 -99.200 -91.000 PHE 221 1.000 33.459 -11.867 30.946 -99.200 -91.000 PHE 222 1.000 35.282 -8.206 34.739 -99.200 -91.000 HIS 223 0.900 38.036 -16.818 39.850 -99.200 -91.000 TYR 225 0.840 38.525 -13.315 30.346 -99.200 -91.000 PHE 247 1.000 9.604 -37.058 47.225 -99.200 -91.000 HIS 263 0.900 7.094 -20.652 34.659 -99.200 -91.000 HIS 264 0.900 12.961 -22.604 38.915 -99.200 -91.000 TYR 277 0.840 -2.799 -23.078 52.736 -99.200 -91.000 TYR 280 0.840 0.848 -15.631 43.025 -99.200 -91.000 PHE 287 1.000 -1.166 -4.156 29.338 -99.200 -91.000 TRP 302 1.040 -0.314 -22.630 32.595 -99.200 -91.000 TRP6 302 1.020 1.076 -23.664 30.969 -99.200 -91.000 TYR 315 0.840 -4.094 -6.946 40.490 -99.200 -91.000 PHE 322 1.000 7.016 -9.964 52.661 -99.200 -91.000 PHE 330 1.000 5.488 -15.680 57.556 -99.200 -91.000 PHE 337 1.000 6.647 -19.415 62.384 -99.200 -91.000 HIS 339 0.900 4.891 -24.868 71.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dhsA1 ALA 9 HA 0.00 -0.02 0.20 -0.75 4.34 3.77 1dhsA1 ALA 9 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.34 1dhsA1 PRO 10 HA 0.00 0.02 0.43 -0.51 4.44 4.38 1dhsA1 PRO 10 HB2 -0.00 -0.13 0.12 -0.04 2.28 2.22 1dhsA1 PRO 10 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1dhsA1 PRO 10 HG2 -0.00 0.05 0.09 -0.04 2.03 2.13 1dhsA1 PRO 10 HG3 0.00 0.08 0.10 -0.04 2.03 2.16 1dhsA1 PRO 10 HD2 -0.00 0.08 0.13 -0.04 3.68 3.84 1dhsA1 PRO 10 HD3 -0.00 0.17 0.18 -0.04 3.65 3.96 1dhsA1 ALA 11 H 0.00 0.16 0.24 -0.55 8.40 8.25 1dhsA1 ALA 11 HA 0.00 0.16 0.42 -0.75 4.34 4.16 1dhsA1 ALA 11 HB3 0.01 0.02 0.14 -0.04 1.41 1.53 1dhsA1 GLY 12 H 0.00 0.10 -0.06 -0.55 8.43 7.92 1dhsA1 GLY 12 HA2 0.00 0.10 0.36 -0.51 4.01 3.96 1dhsA1 GLY 12 HA3 0.00 0.06 0.26 -0.51 4.01 3.83 1dhsA1 ALA 13 H -0.00 0.12 -0.40 -0.55 8.40 7.57 1dhsA1 ALA 13 HA -0.00 0.07 0.43 -0.75 4.34 4.08 1dhsA1 ALA 13 HB3 -0.00 0.05 0.06 -0.04 1.41 1.47 1dhsA1 LEU 14 H -0.00 0.49 -0.10 -0.55 8.37 8.21 1dhsA1 LEU 14 HA -0.01 0.02 0.36 -0.75 4.35 3.97 1dhsA1 LEU 14 HB2 0.00 0.11 0.16 -0.04 1.64 1.87 1dhsA1 LEU 14 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.54 1dhsA1 LEU 14 HG -0.00 0.02 -0.11 -0.04 1.64 1.51 1dhsA1 LEU 14 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 1dhsA1 LEU 14 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1dhsA1 ALA 15 H 0.00 0.60 -0.06 -0.55 8.40 8.40 1dhsA1 ALA 15 HA 0.00 0.05 0.32 -0.75 4.34 3.96 1dhsA1 ALA 15 HB3 0.01 0.00 0.03 -0.04 1.41 1.42 1dhsA1 ALA 16 H -0.00 0.33 -0.38 -0.55 8.40 7.80 1dhsA1 ALA 16 HA -0.01 0.04 0.53 -0.75 4.34 4.15 1dhsA1 ALA 16 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 1dhsA1 VAL 17 H -0.02 0.37 -0.13 -0.55 8.24 7.92 1dhsA1 VAL 17 HA -0.02 0.10 0.69 -0.75 4.13 4.15 1dhsA1 VAL 17 HB -0.02 0.05 0.10 -0.04 2.12 2.21 1dhsA1 VAL 17 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 1dhsA1 VAL 17 HG23 -0.01 0.03 0.03 -0.04 0.95 0.96 1dhsA1 LEU 18 H -0.04 0.68 0.01 -0.55 8.37 8.47 1dhsA1 LEU 18 HA -0.10 0.16 0.75 -0.75 4.35 4.41 1dhsA1 LEU 18 HB2 -0.06 0.06 0.06 -0.04 1.64 1.66 1dhsA1 LEU 18 HB3 -0.13 -0.06 0.14 -0.04 1.64 1.54 1dhsA1 LEU 18 HG -0.04 -0.05 -0.05 -0.04 1.64 1.46 1dhsA1 LEU 18 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 1dhsA1 LEU 18 HD23 -0.05 0.02 -0.07 -0.04 0.89 0.75 1dhsA1 LYS 19 H -0.06 0.13 -0.72 -0.55 8.42 7.22 1dhsA1 LYS 19 HA -0.04 -0.03 0.43 -0.75 4.32 3.93 1dhsA1 LYS 19 HB2 -0.01 0.09 0.10 -0.04 1.87 2.01 1dhsA1 LYS 19 HB3 -0.03 -0.00 0.03 -0.04 1.79 1.75 1dhsA1 LYS 19 HG2 -0.00 -0.04 -0.14 -0.04 1.46 1.24 1dhsA1 LYS 19 HG3 0.02 0.08 -0.03 -0.04 1.46 1.48 1dhsA1 LYS 19 HD2 0.01 -0.02 0.04 -0.04 1.69 1.69 1dhsA1 LYS 19 HD3 0.00 -0.03 0.02 -0.04 1.68 1.64 1dhsA1 LYS 19 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1dhsA1 LYS 19 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1dhsA1 HIS 20 H 0.08 0.02 0.20 -0.55 8.41 8.16 1dhsA1 HIS 20 HA 0.00 0.14 0.64 -0.75 4.63 4.66 1dhsA1 HIS 20 HB2 0.00 -0.06 0.11 -0.04 3.26 3.27 1dhsA1 HIS 20 HB3 0.00 0.01 0.06 -0.04 3.20 3.23 1dhsA1 HIS 20 HD2 0.00 -0.05 0.07 -0.04 6.97 6.95 1dhsA1 HIS 20 HE1 0.00 -0.04 0.01 -0.04 7.75 7.67 1dhsA1 SER 21 H 0.10 0.25 0.21 -0.55 8.46 8.48 1dhsA1 SER 21 HA 0.04 0.10 0.73 -0.75 4.49 4.61 1dhsA1 SER 21 HB2 0.02 0.00 0.08 -0.04 3.95 4.02 1dhsA1 SER 21 HB3 0.02 0.05 -0.12 -0.04 3.93 3.84 1dhsA1 SER 22 H 0.03 0.09 0.10 -0.55 8.46 8.14 1dhsA1 SER 22 HA 0.02 0.08 0.57 -0.75 4.49 4.41 1dhsA1 SER 22 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 1dhsA1 SER 22 HB3 0.02 0.07 0.06 -0.04 3.93 4.03 1dhsA1 THR 23 H 0.01 0.06 0.14 -0.55 8.28 7.94 1dhsA1 THR 23 HA 0.01 0.12 0.63 -0.75 4.39 4.41 1dhsA1 THR 23 HB 0.01 0.11 0.09 -0.04 4.32 4.49 1dhsA1 THR 23 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 1dhsA1 LEU 24 H 0.01 0.08 0.13 -0.55 8.37 8.04 1dhsA1 LEU 24 HA 0.01 0.10 0.56 -0.75 4.35 4.27 1dhsA1 LEU 24 HB2 0.01 -0.05 0.13 -0.04 1.64 1.69 1dhsA1 LEU 24 HB3 0.01 0.11 0.01 -0.04 1.64 1.72 1dhsA1 LEU 24 HG 0.01 0.01 0.08 -0.04 1.64 1.70 1dhsA1 LEU 24 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1dhsA1 LEU 24 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1dhsA1 PRO 25 HA 0.01 0.12 0.45 -0.51 4.44 4.51 1dhsA1 PRO 25 HB2 0.01 -0.06 -0.01 -0.04 2.28 2.18 1dhsA1 PRO 25 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 1dhsA1 PRO 25 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 1dhsA1 PRO 25 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 1dhsA1 PRO 25 HD2 0.01 0.07 0.18 -0.04 3.68 3.89 1dhsA1 PRO 25 HD3 0.01 0.16 0.20 -0.04 3.65 3.98 1dhsA1 PRO 26 HA 0.00 0.12 0.40 -0.51 4.44 4.46 1dhsA1 PRO 26 HB2 0.00 -0.01 0.06 -0.04 2.28 2.30 1dhsA1 PRO 26 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1dhsA1 PRO 26 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1dhsA1 PRO 26 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 1dhsA1 PRO 26 HD2 0.00 0.07 0.20 -0.04 3.68 3.92 1dhsA1 PRO 26 HD3 0.00 0.15 0.23 -0.04 3.65 3.99 1dhsA1 GLU 27 H 0.01 0.06 -0.23 -0.55 8.60 7.90 1dhsA1 GLU 27 HA 0.01 0.08 0.31 -0.75 4.29 3.93 1dhsA1 GLU 27 HB2 0.01 -0.02 0.06 -0.04 2.09 2.09 1dhsA1 GLU 27 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 1dhsA1 GLU 27 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 1dhsA1 GLU 27 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1dhsA1 SER 28 H 0.01 0.36 -0.83 -0.55 8.46 7.45 1dhsA1 SER 28 HA 0.01 -0.07 0.35 -0.75 4.49 4.03 1dhsA1 SER 28 HB2 0.01 0.10 0.01 -0.04 3.95 4.02 1dhsA1 SER 28 HB3 0.01 -0.03 -0.08 -0.04 3.93 3.78 1dhsA1 THR 29 H 0.01 0.08 0.19 -0.55 8.28 8.01 1dhsA1 THR 29 HA 0.00 0.10 0.69 -0.75 4.39 4.43 1dhsA1 THR 29 HB 0.01 -0.06 0.14 -0.04 4.32 4.37 1dhsA1 THR 29 HG23 0.01 0.01 -0.12 -0.04 1.22 1.07 1dhsA1 GLN 30 H -0.00 0.13 0.15 -0.55 8.47 8.20 1dhsA1 GLN 30 HA -0.00 0.08 0.69 -0.75 4.36 4.37 1dhsA1 GLN 30 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.13 1dhsA1 GLN 30 HB3 -0.01 0.08 -0.02 -0.04 2.02 2.03 1dhsA1 GLN 30 HG2 -0.00 -0.00 -0.02 -0.04 2.40 2.33 1dhsA1 GLN 30 HG3 -0.00 0.07 0.01 -0.04 2.39 2.42 1dhsA1 GLN 30 HE21 -0.00 -0.04 0.00 -0.04 6.97 6.89 1dhsA1 GLN 30 HE22 -0.00 0.06 0.00 -0.04 7.69 7.71 1dhsA1 VAL 31 H -0.01 0.08 0.17 -0.55 8.24 7.92 1dhsA1 VAL 31 HA -0.03 0.23 0.58 -0.75 4.13 4.16 1dhsA1 VAL 31 HB -0.03 -0.06 0.17 -0.04 2.12 2.16 1dhsA1 VAL 31 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.74 1dhsA1 VAL 31 HG23 -0.05 -0.01 0.03 -0.04 0.95 0.88 1dhsA1 ARG 32 H -0.01 0.66 0.23 -0.55 8.46 8.79 1dhsA1 ARG 32 HA -0.01 -0.01 0.56 -0.75 4.34 4.12 1dhsA1 ARG 32 HB2 -0.01 0.05 -0.30 -0.04 1.90 1.59 1dhsA1 ARG 32 HB3 -0.01 -0.00 -0.00 -0.04 1.80 1.74 1dhsA1 ARG 32 HG2 -0.04 0.11 -0.14 -0.04 1.67 1.56 1dhsA1 ARG 32 HG3 -0.03 -0.04 0.05 -0.04 1.67 1.61 1dhsA1 ARG 32 HD2 -0.03 -0.01 -0.06 -0.04 3.22 3.08 1dhsA1 ARG 32 HD3 -0.04 -0.05 -0.04 -0.04 3.22 3.06 1dhsA1 GLY 33 H -0.01 0.09 0.09 -0.55 8.43 8.05 1dhsA1 GLY 33 HA2 0.03 0.20 0.72 -0.51 4.01 4.44 1dhsA1 GLY 33 HA3 0.03 0.00 0.32 -0.51 4.01 3.85 1dhsA1 TYR 34 H 0.05 0.10 0.10 -0.55 8.29 7.99 1dhsA1 TYR 34 HA -0.18 0.07 0.42 -0.75 4.56 4.11 1dhsA1 TYR 34 HB2 -0.30 0.09 0.12 -0.04 3.06 2.92 1dhsA1 TYR 34 HB3 -0.40 -0.03 0.05 -0.04 2.98 2.55 1dhsA1 TYR 34 HD2 -1.03 0.02 -0.22 -0.04 7.15 5.88 1dhsA1 TYR 34 HE2 -0.49 0.07 -0.09 -0.04 6.85 6.30 1dhsA1 ASP 35 H -0.93 0.18 0.13 -0.55 8.40 7.23 1dhsA1 ASP 35 HA -0.25 0.14 0.76 -0.75 4.63 4.53 1dhsA1 ASP 35 HB2 -0.22 0.14 0.05 -0.04 2.71 2.65 1dhsA1 ASP 35 HB3 -0.38 0.01 0.20 -0.04 2.70 2.49 1dhsA1 PHE 36 H -0.01 0.27 0.13 -0.55 8.34 8.17 1dhsA1 PHE 36 HA -0.03 0.21 0.34 -0.75 4.62 4.39 1dhsA1 PHE 36 HB2 -0.00 0.02 0.10 -0.04 3.15 3.23 1dhsA1 PHE 36 HB3 0.01 0.01 0.08 -0.04 3.06 3.12 1dhsA1 PHE 36 HD2 0.08 0.04 -0.03 -0.04 7.28 7.33 1dhsA1 PHE 36 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 1dhsA1 PHE 36 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20 1dhsA1 ASN 37 H -0.08 0.06 -0.54 -0.55 8.53 7.42 1dhsA1 ASN 37 HA 0.01 0.09 0.41 -0.75 4.76 4.52 1dhsA1 ASN 37 HB2 -0.07 -0.01 -0.03 -0.04 2.88 2.73 1dhsA1 ASN 37 HB3 -0.03 0.05 0.02 -0.04 2.79 2.78 1dhsA1 ASN 37 HD21 -0.01 0.02 -0.00 -0.04 7.03 6.99 1dhsA1 ASN 37 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 1dhsA1 ARG 38 H -0.18 0.42 -0.31 -0.55 8.46 7.84 1dhsA1 ARG 38 HA -0.05 0.09 0.58 -0.75 4.34 4.20 1dhsA1 ARG 38 HB2 -0.23 0.10 0.03 -0.04 1.90 1.77 1dhsA1 ARG 38 HB3 -0.06 -0.07 0.05 -0.04 1.80 1.68 1dhsA1 ARG 38 HG2 -0.12 -0.00 0.02 -0.04 1.67 1.53 1dhsA1 ARG 38 HG3 -0.23 -0.05 0.03 -0.04 1.67 1.38 1dhsA1 ARG 38 HD2 -0.22 -0.01 0.04 -0.04 3.22 2.98 1dhsA1 ARG 38 HD3 -0.60 -0.02 0.09 -0.04 3.22 2.64 1dhsA1 GLY 39 H 0.05 0.47 -0.32 -0.55 8.43 8.08 1dhsA1 GLY 39 HA2 0.08 0.05 0.28 -0.51 4.01 3.92 1dhsA1 GLY 39 HA3 0.04 0.14 0.73 -0.51 4.01 4.41 1dhsA1 VAL 40 H 0.01 0.19 0.03 -0.55 8.24 7.93 1dhsA1 VAL 40 HA 0.01 0.20 0.86 -0.75 4.13 4.45 1dhsA1 VAL 40 HB -0.15 0.02 0.18 -0.04 2.12 2.12 1dhsA1 VAL 40 HG13 -0.78 -0.02 -0.10 -0.04 0.97 0.02 1dhsA1 VAL 40 HG23 0.10 0.01 -0.11 -0.04 0.95 0.92 1dhsA1 ASN 41 H -0.05 0.32 -0.14 -0.55 8.53 8.11 1dhsA1 ASN 41 HA -0.07 0.18 0.74 -0.75 4.76 4.86 1dhsA1 ASN 41 HB2 0.02 0.15 -0.03 -0.04 2.88 2.99 1dhsA1 ASN 41 HB3 0.05 -0.00 0.13 -0.04 2.79 2.93 1dhsA1 ASN 41 HD21 0.01 0.05 0.00 -0.04 7.03 7.05 1dhsA1 ASN 41 HD22 0.03 0.10 0.00 -0.04 7.74 7.83 1dhsA1 TYR 42 H -0.09 0.33 -0.02 -0.55 8.29 7.97 1dhsA1 TYR 42 HA -0.19 0.06 0.36 -0.75 4.56 4.04 1dhsA1 TYR 42 HB2 -0.05 0.01 0.10 -0.04 3.06 3.08 1dhsA1 TYR 42 HB3 -0.06 0.05 -0.05 -0.04 2.98 2.88 1dhsA1 TYR 42 HD2 -0.04 -0.00 0.02 -0.04 7.15 7.09 1dhsA1 TYR 42 HE2 0.00 0.02 -0.00 -0.04 6.85 6.83 1dhsA1 ARG 43 H 0.05 0.14 -0.11 -0.55 8.46 7.99 1dhsA1 ARG 43 HA 0.02 0.13 0.40 -0.75 4.34 4.14 1dhsA1 ARG 43 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 1dhsA1 ARG 43 HB3 0.00 -0.02 0.04 -0.04 1.80 1.78 1dhsA1 ARG 43 HG2 0.00 0.06 -0.02 -0.04 1.67 1.67 1dhsA1 ARG 43 HG3 0.00 -0.01 -0.06 -0.04 1.67 1.56 1dhsA1 ARG 43 HD2 0.01 0.09 0.01 -0.04 3.22 3.29 1dhsA1 ARG 43 HD3 0.02 -0.06 0.02 -0.04 3.22 3.16 1dhsA1 ALA 44 H -0.06 0.08 -0.26 -0.55 8.40 7.61 1dhsA1 ALA 44 HA -0.03 0.09 0.38 -0.75 4.34 4.03 1dhsA1 ALA 44 HB3 0.05 0.04 0.06 -0.04 1.41 1.52 1dhsA1 LEU 45 H -0.44 0.53 -0.17 -0.55 8.37 7.73 1dhsA1 LEU 45 HA -1.02 -0.02 0.36 -0.75 4.35 2.91 1dhsA1 LEU 45 HB2 -1.29 -0.02 0.00 -0.04 1.64 0.29 1dhsA1 LEU 45 HB3 -0.45 0.08 0.15 -0.04 1.64 1.38 1dhsA1 LEU 45 HG -0.50 0.03 -0.29 -0.04 1.64 0.84 1dhsA1 LEU 45 HD13 -0.56 -0.02 -0.01 -0.04 0.93 0.30 1dhsA1 LEU 45 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 1dhsA1 LEU 46 H -0.19 0.55 -0.22 -0.55 8.37 7.97 1dhsA1 LEU 46 HA -0.28 -0.01 0.45 -0.75 4.35 3.76 1dhsA1 LEU 46 HB2 0.04 0.12 0.18 -0.04 1.64 1.94 1dhsA1 LEU 46 HB3 0.23 -0.03 0.01 -0.04 1.64 1.82 1dhsA1 LEU 46 HG -0.01 0.03 0.03 -0.04 1.64 1.64 1dhsA1 LEU 46 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.85 1dhsA1 LEU 46 HD23 0.21 -0.02 -0.02 -0.04 0.89 1.02 1dhsA1 GLU 47 H -0.05 0.56 -0.03 -0.55 8.60 8.53 1dhsA1 GLU 47 HA 0.07 0.05 0.46 -0.75 4.29 4.11 1dhsA1 GLU 47 HB2 -0.01 0.04 0.17 -0.04 2.09 2.25 1dhsA1 GLU 47 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 1dhsA1 GLU 47 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 1dhsA1 GLU 47 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 1dhsA1 ALA 48 H -0.10 0.56 -0.29 -0.55 8.40 8.02 1dhsA1 ALA 48 HA 0.02 0.04 0.31 -0.75 4.34 3.95 1dhsA1 ALA 48 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 1dhsA1 PHE 49 H -0.02 0.41 -0.64 -0.55 8.34 7.54 1dhsA1 PHE 49 HA 0.06 -0.05 0.39 -0.75 4.62 4.26 1dhsA1 PHE 49 HB2 0.22 0.37 0.16 -0.04 3.15 3.86 1dhsA1 PHE 49 HB3 0.21 -0.01 0.01 -0.04 3.06 3.23 1dhsA1 PHE 49 HD2 0.05 0.01 0.07 -0.04 7.28 7.36 1dhsA1 PHE 49 HE2 -0.07 -0.03 -0.01 -0.04 7.38 7.23 1dhsA1 PHE 49 HZ -0.03 -0.03 -0.03 -0.04 7.32 7.19 1dhsA1 GLY 50 H 0.19 0.52 -0.18 -0.55 8.43 8.41 1dhsA1 GLY 50 HA2 0.13 -0.05 0.37 -0.51 4.01 3.95 1dhsA1 GLY 50 HA3 0.09 0.12 0.32 -0.51 4.01 4.03 1dhsA1 THR 51 H 0.07 0.41 -0.36 -0.55 8.28 7.85 1dhsA1 THR 51 HA 0.02 0.16 0.90 -0.75 4.39 4.71 1dhsA1 THR 51 HB 0.01 -0.01 0.32 -0.04 4.32 4.60 1dhsA1 THR 51 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.11 1dhsA1 THR 52 H 0.10 0.52 -0.18 -0.55 8.28 8.17 1dhsA1 THR 52 HA 0.01 0.08 0.56 -0.75 4.39 4.29 1dhsA1 THR 52 HB 0.19 0.05 0.18 -0.04 4.32 4.71 1dhsA1 THR 52 HG23 0.11 -0.04 0.01 -0.04 1.22 1.26 1dhsA1 GLY 53 H -0.02 0.16 -0.14 -0.55 8.43 7.88 1dhsA1 GLY 53 HA2 -0.16 0.08 0.31 -0.51 4.01 3.72 1dhsA1 GLY 53 HA3 -0.50 0.22 0.81 -0.51 4.01 4.03 1dhsA1 PHE 54 H -0.21 0.18 0.16 -0.55 8.34 7.91 1dhsA1 PHE 54 HA 0.01 0.10 0.37 -0.75 4.62 4.34 1dhsA1 PHE 54 HB2 0.02 0.04 0.02 -0.04 3.15 3.18 1dhsA1 PHE 54 HB3 -0.01 -0.01 0.21 -0.04 3.06 3.22 1dhsA1 PHE 54 HD2 0.01 -0.00 0.05 -0.04 7.28 7.29 1dhsA1 PHE 54 HE2 0.01 0.04 0.03 -0.04 7.38 7.42 1dhsA1 PHE 54 HZ 0.01 0.04 0.03 -0.04 7.32 7.36 1dhsA1 GLN 55 H 0.21 0.17 0.23 -0.55 8.47 8.53 1dhsA1 GLN 55 HA 0.15 0.09 0.54 -0.75 4.36 4.38 1dhsA1 GLN 55 HB2 0.08 0.04 0.14 -0.04 2.15 2.36 1dhsA1 GLN 55 HB3 0.12 -0.03 0.08 -0.04 2.02 2.15 1dhsA1 GLN 55 HG2 0.08 -0.02 0.15 -0.04 2.40 2.57 1dhsA1 GLN 55 HG3 0.14 0.26 0.16 -0.04 2.39 2.91 1dhsA1 GLN 55 HE21 -0.08 0.08 0.02 -0.04 6.97 6.95 1dhsA1 GLN 55 HE22 -0.08 0.01 0.03 -0.04 7.69 7.61 1dhsA1 ALA 56 H 0.07 0.26 -0.08 -0.55 8.40 8.10 1dhsA1 ALA 56 HA -0.16 0.00 0.41 -0.75 4.34 3.84 1dhsA1 ALA 56 HB3 0.07 0.05 0.14 -0.04 1.41 1.63 1dhsA1 THR 57 H 0.08 0.38 -0.36 -0.55 8.28 7.82 1dhsA1 THR 57 HA 0.11 0.10 0.36 -0.75 4.39 4.21 1dhsA1 THR 57 HB 0.06 0.08 -0.04 -0.04 4.32 4.37 1dhsA1 THR 57 HG23 0.05 0.02 -0.05 -0.04 1.22 1.20 1dhsA1 ASN 58 H 0.12 0.24 -0.31 -0.55 8.53 8.04 1dhsA1 ASN 58 HA 0.10 0.06 0.40 -0.75 4.76 4.57 1dhsA1 ASN 58 HB2 0.16 -0.02 0.22 -0.04 2.88 3.21 1dhsA1 ASN 58 HB3 0.16 -0.00 -0.01 -0.04 2.79 2.90 1dhsA1 ASN 58 HD21 0.18 -0.04 0.06 -0.04 7.03 7.19 1dhsA1 ASN 58 HD22 0.27 -0.10 0.15 -0.04 7.74 8.02 1dhsA1 PHE 59 H 0.21 0.54 -0.29 -0.55 8.34 8.26 1dhsA1 PHE 59 HA 0.06 -0.04 0.48 -0.75 4.62 4.36 1dhsA1 PHE 59 HB2 -0.04 -0.09 0.07 -0.04 3.15 3.05 1dhsA1 PHE 59 HB3 -0.06 0.22 0.20 -0.04 3.06 3.37 1dhsA1 PHE 59 HD2 0.11 0.01 -0.09 -0.04 7.28 7.27 1dhsA1 PHE 59 HE2 0.14 0.01 -0.08 -0.04 7.38 7.40 1dhsA1 PHE 59 HZ 0.07 0.04 -0.44 -0.04 7.32 6.96 1dhsA1 GLY 60 H 0.20 0.62 -0.09 -0.55 8.43 8.61 1dhsA1 GLY 60 HA2 0.04 0.02 0.40 -0.51 4.01 3.96 1dhsA1 GLY 60 HA3 0.11 0.04 0.33 -0.51 4.01 3.97 1dhsA1 ARG 61 H 0.04 0.56 -0.18 -0.55 8.46 8.33 1dhsA1 ARG 61 HA 0.01 0.05 0.46 -0.75 4.34 4.10 1dhsA1 ARG 61 HB2 0.05 0.05 0.15 -0.04 1.90 2.11 1dhsA1 ARG 61 HB3 0.04 0.00 0.03 -0.04 1.80 1.83 1dhsA1 ARG 61 HG2 0.04 -0.01 0.03 -0.04 1.67 1.70 1dhsA1 ARG 61 HG3 0.05 0.14 0.08 -0.04 1.67 1.90 1dhsA1 ARG 61 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 1dhsA1 ARG 61 HD3 0.07 -0.09 -0.09 -0.04 3.22 3.07 1dhsA1 ALA 62 H -0.05 0.50 -0.18 -0.55 8.40 8.12 1dhsA1 ALA 62 HA -0.00 0.00 0.41 -0.75 4.34 4.00 1dhsA1 ALA 62 HB3 -0.07 0.02 0.10 -0.04 1.41 1.42 1dhsA1 VAL 63 H -0.31 0.58 -0.22 -0.55 8.24 7.74 1dhsA1 VAL 63 HA -0.18 -0.03 0.37 -0.75 4.13 3.54 1dhsA1 VAL 63 HB -0.19 0.24 0.16 -0.04 2.12 2.28 1dhsA1 VAL 63 HG13 -0.08 -0.00 -0.15 -0.04 0.97 0.71 1dhsA1 VAL 63 HG23 -0.58 0.02 -0.00 -0.04 0.95 0.35 1dhsA1 GLN 64 H -0.07 0.40 -0.20 -0.55 8.47 8.04 1dhsA1 GLN 64 HA -0.05 0.03 0.41 -0.75 4.36 4.00 1dhsA1 GLN 64 HB2 -0.01 0.14 0.20 -0.04 2.15 2.44 1dhsA1 GLN 64 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.99 1dhsA1 GLN 64 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.33 1dhsA1 GLN 64 HG3 -0.03 0.35 0.17 -0.04 2.39 2.84 1dhsA1 GLN 64 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1dhsA1 GLN 64 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1dhsA1 GLN 65 H -0.02 0.61 -0.07 -0.55 8.47 8.45 1dhsA1 GLN 65 HA 0.04 0.06 0.47 -0.75 4.36 4.17 1dhsA1 GLN 65 HB2 0.03 0.04 0.15 -0.04 2.15 2.33 1dhsA1 GLN 65 HB3 0.08 -0.12 0.01 -0.04 2.02 1.95 1dhsA1 GLN 65 HG2 0.05 0.06 0.04 -0.04 2.40 2.51 1dhsA1 GLN 65 HG3 0.08 0.16 0.06 -0.04 2.39 2.65 1dhsA1 GLN 65 HE21 0.10 0.01 -0.01 -0.04 6.97 7.03 1dhsA1 GLN 65 HE22 0.06 -0.03 -0.06 -0.04 7.69 7.62 1dhsA1 VAL 66 H -0.07 0.63 -0.11 -0.55 8.24 8.15 1dhsA1 VAL 66 HA -0.10 0.01 0.50 -0.75 4.13 3.78 1dhsA1 VAL 66 HB -0.09 0.12 0.12 -0.04 2.12 2.23 1dhsA1 VAL 66 HG13 -0.19 -0.02 -0.10 -0.04 0.97 0.61 1dhsA1 VAL 66 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 1dhsA1 ASN 67 H -0.12 0.57 -0.16 -0.55 8.53 8.27 1dhsA1 ASN 67 HA -0.19 -0.01 0.44 -0.75 4.76 4.24 1dhsA1 ASN 67 HB2 -0.09 0.16 0.19 -0.04 2.88 3.10 1dhsA1 ASN 67 HB3 -0.09 -0.05 0.04 -0.04 2.79 2.65 1dhsA1 ASN 67 HD21 -0.06 0.29 0.15 -0.04 7.03 7.36 1dhsA1 ASN 67 HD22 -0.07 -0.06 -0.03 -0.04 7.74 7.54 1dhsA1 ALA 68 H -0.14 0.30 -0.42 -0.55 8.40 7.60 1dhsA1 ALA 68 HA -0.11 0.04 0.44 -0.75 4.34 3.96 1dhsA1 ALA 68 HB3 -0.03 0.05 0.07 -0.04 1.41 1.46 1dhsA1 MET 69 H -0.42 0.36 -0.20 -0.55 8.47 7.66 1dhsA1 MET 69 HA -0.79 0.04 0.29 -0.75 4.52 3.31 1dhsA1 MET 69 HB2 -0.23 0.15 0.13 -0.04 2.15 2.16 1dhsA1 MET 69 HB3 -0.14 -0.01 -0.16 -0.04 2.03 1.68 1dhsA1 MET 69 HG2 -0.28 -0.05 -0.06 -0.04 2.63 2.20 1dhsA1 MET 69 HG3 -0.39 0.18 0.05 -0.04 2.56 2.36 1dhsA1 MET 69 HE3 0.06 -0.01 -0.23 -0.04 2.10 1.88 1dhsA1 ILE 70 H -0.24 0.45 -0.20 -0.55 8.25 7.72 1dhsA1 ILE 70 HA -0.08 0.07 0.36 -0.75 4.18 3.78 1dhsA1 ILE 70 HB -0.21 0.07 0.11 -0.04 1.89 1.82 1dhsA1 ILE 70 HG12 -0.23 0.04 -0.01 -0.04 1.49 1.24 1dhsA1 ILE 70 HG13 -0.41 0.14 0.06 -0.04 1.21 0.96 1dhsA1 ILE 70 HG23 -0.19 0.01 -0.18 -0.04 0.93 0.52 1dhsA1 ILE 70 HD13 -0.77 -0.04 -0.18 -0.04 0.88 -0.16 1dhsA1 GLU 71 H -0.15 0.60 -0.10 -0.55 8.60 8.40 1dhsA1 GLU 71 HA -0.12 -0.01 0.28 -0.75 4.29 3.69 1dhsA1 GLU 71 HB2 -0.09 0.06 0.13 -0.04 2.09 2.15 1dhsA1 GLU 71 HB3 -0.06 -0.04 -0.02 -0.04 1.99 1.83 1dhsA1 GLU 71 HG2 -0.11 0.25 0.14 -0.04 2.34 2.58 1dhsA1 GLU 71 HG3 -0.07 -0.07 0.00 -0.04 2.34 2.16 1dhsA1 LYS 72 H -0.12 0.47 -0.44 -0.55 8.42 7.78 1dhsA1 LYS 72 HA -0.01 -0.03 0.33 -0.75 4.32 3.86 1dhsA1 LYS 72 HB2 -0.02 0.10 0.10 -0.04 1.87 2.00 1dhsA1 LYS 72 HB3 -0.07 0.12 0.08 -0.04 1.79 1.89 1dhsA1 LYS 72 HG2 0.21 -0.07 -0.07 -0.04 1.46 1.49 1dhsA1 LYS 72 HG3 0.07 0.06 -0.19 -0.04 1.46 1.37 1dhsA1 LYS 72 HD2 0.05 -0.03 0.03 -0.04 1.69 1.70 1dhsA1 LYS 72 HD3 0.15 -0.04 -0.01 -0.04 1.68 1.74 1dhsA1 LYS 72 HE2 0.06 -0.05 0.01 -0.04 2.99 2.96 1dhsA1 LYS 72 HE3 0.10 0.01 -0.00 -0.04 2.99 3.05 1dhsA1 LYS 73 H -0.07 0.66 -0.10 -0.55 8.42 8.36 1dhsA1 LYS 73 HA 0.02 -0.20 0.30 -0.75 4.32 3.68 1dhsA1 LYS 73 HB2 0.04 -0.03 0.09 -0.04 1.87 1.93 1dhsA1 LYS 73 HB3 -0.01 0.09 0.20 -0.04 1.79 2.03 1dhsA1 LYS 73 HG2 -0.01 0.04 -0.32 -0.04 1.46 1.13 1dhsA1 LYS 73 HG3 0.07 -0.10 0.01 -0.04 1.46 1.40 1dhsA1 LYS 73 HD2 0.29 -0.09 -0.01 -0.04 1.69 1.85 1dhsA1 LYS 73 HD3 0.45 0.06 -0.03 -0.04 1.68 2.12 1dhsA1 LYS 73 HE2 0.12 0.05 0.06 -0.04 2.99 3.17 1dhsA1 LYS 73 HE3 0.19 0.02 -0.04 -0.04 2.99 3.12 1dhsA1 LEU 74 H -0.10 0.53 -0.29 -0.55 8.37 7.96 1dhsA1 LEU 74 HA -0.08 0.10 0.58 -0.75 4.35 4.20 1dhsA1 LEU 74 HB2 -0.15 0.05 0.01 -0.04 1.64 1.51 1dhsA1 LEU 74 HB3 -0.14 -0.04 0.12 -0.04 1.64 1.54 1dhsA1 LEU 74 HG -0.34 0.13 -0.07 -0.04 1.64 1.32 1dhsA1 LEU 74 HD13 -0.47 -0.05 -0.15 -0.04 0.93 0.23 1dhsA1 LEU 74 HD23 -0.56 0.02 -0.11 -0.04 0.89 0.20 1dhsA1 GLU 75 H -0.02 0.42 -0.58 -0.55 8.60 7.87 1dhsA1 GLU 75 HA -0.01 0.06 0.43 -0.75 4.29 4.01 1dhsA1 GLU 75 HB2 0.01 0.21 0.15 -0.04 2.09 2.42 1dhsA1 GLU 75 HB3 0.01 -0.10 0.09 -0.04 1.99 1.95 1dhsA1 GLU 75 HG2 -0.01 -0.09 0.00 -0.04 2.34 2.20 1dhsA1 GLU 75 HG3 -0.02 0.22 0.07 -0.04 2.34 2.58 1dhsA1 PRO 93 HA 0.01 -0.16 0.28 -0.51 4.44 4.06 1dhsA1 PRO 93 HB2 0.04 0.05 0.10 -0.04 2.28 2.42 1dhsA1 PRO 93 HB3 0.02 -0.02 0.09 -0.04 2.02 2.06 1dhsA1 PRO 93 HG2 0.04 0.03 0.05 -0.04 2.03 2.11 1dhsA1 PRO 93 HG3 0.00 -0.07 0.06 -0.04 2.03 1.98 1dhsA1 PRO 93 HD2 0.04 0.09 0.08 -0.04 3.68 3.84 1dhsA1 PRO 93 HD3 -0.00 -0.06 0.05 -0.04 3.65 3.59 1dhsA1 LEU 94 H 0.02 0.01 0.11 -0.55 8.37 7.97 1dhsA1 LEU 94 HA 0.04 0.06 0.52 -0.75 4.35 4.21 1dhsA1 LEU 94 HB2 0.04 -0.06 0.01 -0.04 1.64 1.59 1dhsA1 LEU 94 HB3 0.05 0.10 0.11 -0.04 1.64 1.86 1dhsA1 LEU 94 HG 0.04 -0.08 0.06 -0.04 1.64 1.63 1dhsA1 LEU 94 HD13 0.08 0.00 0.06 -0.04 0.93 1.03 1dhsA1 LEU 94 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.89 1dhsA1 THR 95 H 0.04 0.13 0.26 -0.55 8.28 8.16 1dhsA1 THR 95 HA 0.03 0.20 1.12 -0.75 4.39 5.00 1dhsA1 THR 95 HB 0.05 0.11 0.23 -0.04 4.32 4.67 1dhsA1 THR 95 HG23 0.05 0.04 -0.14 -0.04 1.22 1.14 1dhsA1 SER 96 H 0.03 0.41 0.26 -0.55 8.46 8.61 1dhsA1 SER 96 HA 0.04 0.07 0.54 -0.75 4.49 4.38 1dhsA1 SER 96 HB2 0.02 0.21 0.22 -0.04 3.95 4.36 1dhsA1 SER 96 HB3 0.03 -0.01 0.15 -0.04 3.93 4.05 1dhsA1 CYS 97 H 0.05 0.16 -0.33 -0.55 8.50 7.84 1dhsA1 CYS 97 HA 0.09 0.17 0.50 -0.75 4.58 4.59 1dhsA1 CYS 97 HB2 0.06 0.09 -0.48 -0.04 2.97 2.60 1dhsA1 CYS 97 HB3 0.04 -0.01 -0.07 -0.04 2.97 2.89 1dhsA1 THR 98 H 0.10 0.80 0.32 -0.55 8.28 8.94 1dhsA1 THR 98 HA -0.01 0.14 0.84 -0.75 4.39 4.60 1dhsA1 THR 98 HB 0.08 0.02 0.27 -0.04 4.32 4.65 1dhsA1 THR 98 HG23 -0.36 0.00 -0.14 -0.04 1.22 0.68 1dhsA1 ILE 99 H 0.00 0.27 0.17 -0.55 8.25 8.15 1dhsA1 ILE 99 HA 0.15 0.21 0.94 -0.75 4.18 4.74 1dhsA1 ILE 99 HB 0.11 -0.06 0.19 -0.04 1.89 2.09 1dhsA1 ILE 99 HG12 0.10 -0.08 -0.18 -0.04 1.49 1.29 1dhsA1 ILE 99 HG13 0.10 0.17 -0.14 -0.04 1.21 1.29 1dhsA1 ILE 99 HG23 0.20 -0.02 -0.22 -0.04 0.93 0.85 1dhsA1 ILE 99 HD13 0.21 0.06 -0.09 -0.04 0.88 1.02 1dhsA1 PHE 100 H 0.37 0.66 0.42 -0.55 8.34 9.25 1dhsA1 PHE 100 HA 0.09 0.18 0.87 -0.75 4.62 5.00 1dhsA1 PHE 100 HB2 0.03 -0.04 0.23 -0.04 3.15 3.33 1dhsA1 PHE 100 HB3 0.05 -0.07 -0.03 -0.04 3.06 2.97 1dhsA1 PHE 100 HD2 0.06 0.03 -0.02 -0.04 7.28 7.31 1dhsA1 PHE 100 HE2 0.02 0.04 -0.07 -0.04 7.38 7.33 1dhsA1 PHE 100 HZ 0.01 0.06 -0.33 -0.04 7.32 7.03 1dhsA1 LEU 101 H 0.17 0.85 0.37 -0.55 8.37 9.21 1dhsA1 LEU 101 HA 0.14 0.31 1.08 -0.75 4.35 5.12 1dhsA1 LEU 101 HB2 0.11 0.04 0.01 -0.04 1.64 1.76 1dhsA1 LEU 101 HB3 0.21 -0.08 0.15 -0.04 1.64 1.88 1dhsA1 LEU 101 HG 0.10 0.02 -0.02 -0.04 1.64 1.70 1dhsA1 LEU 101 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1dhsA1 LEU 101 HD23 0.06 0.02 -0.06 -0.04 0.89 0.86 1dhsA1 GLY 102 H 0.11 0.69 0.41 -0.55 8.43 9.09 1dhsA1 GLY 102 HA2 -0.07 0.30 1.13 -0.51 4.01 4.86 1dhsA1 GLY 102 HA3 0.03 -0.04 0.28 -0.51 4.01 3.77 1dhsA1 TYR 103 H -0.44 0.57 0.38 -0.55 8.29 8.25 1dhsA1 TYR 103 HA -0.03 0.28 0.88 -0.75 4.56 4.93 1dhsA1 TYR 103 HB2 -0.05 -0.05 0.05 -0.04 3.06 2.96 1dhsA1 TYR 103 HB3 -0.13 0.09 -0.05 -0.04 2.98 2.85 1dhsA1 TYR 103 HD2 -0.00 0.00 -0.37 -0.04 7.15 6.74 1dhsA1 TYR 103 HE2 0.09 0.08 -0.12 -0.04 6.85 6.86 1dhsA1 THR 104 H 0.09 0.29 0.26 -0.55 8.28 8.37 1dhsA1 THR 104 HA 0.01 0.05 0.70 -0.75 4.39 4.39 1dhsA1 THR 104 HB 0.03 -0.12 0.18 -0.04 4.32 4.38 1dhsA1 THR 104 HG23 0.02 0.04 0.13 -0.04 1.22 1.38 1dhsA1 SER 105 H 0.03 0.12 0.23 -0.55 8.46 8.29 1dhsA1 SER 105 HA 0.09 0.17 0.38 -0.75 4.49 4.37 1dhsA1 SER 105 HB2 0.03 0.04 0.15 -0.04 3.95 4.13 1dhsA1 SER 105 HB3 0.04 0.09 -0.09 -0.04 3.93 3.94 1dhsA1 ASN 106 H 0.05 0.09 -0.04 -0.55 8.53 8.08 1dhsA1 ASN 106 HA 0.03 0.15 0.42 -0.75 4.76 4.60 1dhsA1 ASN 106 HB2 0.04 0.09 0.01 -0.04 2.88 2.98 1dhsA1 ASN 106 HB3 0.04 0.03 0.08 -0.04 2.79 2.90 1dhsA1 ASN 106 HD21 0.05 -0.02 -0.07 -0.04 7.03 6.95 1dhsA1 ASN 106 HD22 0.06 0.06 -0.12 -0.04 7.74 7.69 1dhsA1 LEU 107 H 0.07 0.19 -0.56 -0.55 8.37 7.52 1dhsA1 LEU 107 HA 0.03 0.02 0.46 -0.75 4.35 4.11 1dhsA1 LEU 107 HB2 0.10 0.24 0.03 -0.04 1.64 1.97 1dhsA1 LEU 107 HB3 0.00 0.06 -0.02 -0.04 1.64 1.64 1dhsA1 LEU 107 HG 0.05 -0.13 -0.05 -0.04 1.64 1.47 1dhsA1 LEU 107 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1dhsA1 LEU 107 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.81 1dhsA1 ILE 108 H 0.08 0.41 -0.28 -0.55 8.25 7.91 1dhsA1 ILE 108 HA -0.00 0.08 0.44 -0.75 4.18 3.94 1dhsA1 ILE 108 HB 0.11 0.02 0.08 -0.04 1.89 2.06 1dhsA1 ILE 108 HG12 0.25 -0.10 -0.09 -0.04 1.49 1.51 1dhsA1 ILE 108 HG13 0.34 0.08 0.10 -0.04 1.21 1.69 1dhsA1 ILE 108 HG23 0.05 0.04 -0.15 -0.04 0.93 0.84 1dhsA1 ILE 108 HD13 -0.06 0.00 -0.05 -0.04 0.88 0.74 1dhsA1 SER 109 H 0.03 0.01 -0.26 -0.55 8.46 7.69 1dhsA1 SER 109 HA -0.02 0.08 0.34 -0.75 4.49 4.14 1dhsA1 SER 109 HB2 0.00 0.10 0.09 -0.04 3.95 4.10 1dhsA1 SER 109 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 1dhsA1 SER 110 H 0.00 0.15 -0.39 -0.55 8.46 7.68 1dhsA1 SER 110 HA -0.02 0.14 0.41 -0.75 4.49 4.27 1dhsA1 SER 110 HB2 0.01 -0.07 0.16 -0.04 3.95 4.02 1dhsA1 SER 110 HB3 0.01 0.05 0.11 -0.04 3.93 4.06 1dhsA1 GLY 111 H -0.01 0.12 0.14 -0.55 8.43 8.14 1dhsA1 GLY 111 HA2 -0.03 0.22 0.56 -0.51 4.01 4.25 1dhsA1 GLY 111 HA3 -0.02 0.09 0.36 -0.51 4.01 3.93 1dhsA1 ILE 112 H 0.00 0.08 -0.28 -0.55 8.25 7.50 1dhsA1 ILE 112 HA 0.04 0.06 0.46 -0.75 4.18 4.00 1dhsA1 ILE 112 HB -0.00 0.26 0.03 -0.04 1.89 2.14 1dhsA1 ILE 112 HG12 0.04 -0.09 0.07 -0.04 1.49 1.46 1dhsA1 ILE 112 HG13 0.06 -0.09 -0.07 -0.04 1.21 1.07 1dhsA1 ILE 112 HG23 0.07 -0.01 -0.01 -0.04 0.93 0.94 1dhsA1 ILE 112 HD13 0.11 0.03 0.03 -0.04 0.88 1.01 1dhsA1 ARG 113 H -0.04 0.31 -0.60 -0.55 8.46 7.58 1dhsA1 ARG 113 HA -0.10 -0.03 0.33 -0.75 4.34 3.79 1dhsA1 ARG 113 HB2 -0.05 0.28 0.13 -0.04 1.90 2.21 1dhsA1 ARG 113 HB3 -0.05 0.01 0.03 -0.04 1.80 1.75 1dhsA1 ARG 113 HG2 -0.09 -0.16 0.08 -0.04 1.67 1.47 1dhsA1 ARG 113 HG3 -0.06 0.04 0.05 -0.04 1.67 1.66 1dhsA1 ARG 113 HD2 -0.06 0.03 -0.05 -0.04 3.22 3.09 1dhsA1 ARG 113 HD3 -0.06 0.00 -0.26 -0.04 3.22 2.86 1dhsA1 GLU 114 H -0.04 0.34 -0.22 -0.55 8.60 8.13 1dhsA1 GLU 114 HA -0.03 0.15 0.49 -0.75 4.29 4.14 1dhsA1 GLU 114 HB2 -0.04 0.21 0.21 -0.04 2.09 2.43 1dhsA1 GLU 114 HB3 -0.05 -0.00 -0.05 -0.04 1.99 1.85 1dhsA1 GLU 114 HG2 -0.04 -0.01 0.05 -0.04 2.34 2.29 1dhsA1 GLU 114 HG3 -0.03 0.05 0.05 -0.04 2.34 2.36 1dhsA1 THR 115 H -0.01 0.13 -0.21 -0.55 8.28 7.63 1dhsA1 THR 115 HA -0.04 0.08 0.30 -0.75 4.39 3.97 1dhsA1 THR 115 HB 0.18 0.05 0.02 -0.04 4.32 4.53 1dhsA1 THR 115 HG23 -0.17 -0.01 -0.11 -0.04 1.22 0.89 1dhsA1 ILE 116 H -0.03 0.63 -0.12 -0.55 8.25 8.18 1dhsA1 ILE 116 HA -0.04 0.02 0.40 -0.75 4.18 3.80 1dhsA1 ILE 116 HB -0.26 0.08 0.08 -0.04 1.89 1.76 1dhsA1 ILE 116 HG12 -0.37 -0.02 -0.06 -0.04 1.49 1.00 1dhsA1 ILE 116 HG13 -0.11 0.04 -0.00 -0.04 1.21 1.09 1dhsA1 ILE 116 HG23 -0.42 -0.01 -0.17 -0.04 0.93 0.29 1dhsA1 ILE 116 HD13 -0.89 -0.03 -0.18 -0.04 0.88 -0.26 1dhsA1 ARG 117 H -0.09 0.55 -0.22 -0.55 8.46 8.16 1dhsA1 ARG 117 HA -0.10 -0.06 0.29 -0.75 4.34 3.72 1dhsA1 ARG 117 HB2 -0.04 -0.02 0.03 -0.04 1.90 1.82 1dhsA1 ARG 117 HB3 -0.03 0.10 0.07 -0.04 1.80 1.90 1dhsA1 ARG 117 HG2 0.10 -0.08 -0.16 -0.04 1.67 1.49 1dhsA1 ARG 117 HG3 0.18 0.01 -0.62 -0.04 1.67 1.19 1dhsA1 ARG 117 HD2 -0.18 -0.02 -0.56 -0.04 3.22 2.42 1dhsA1 ARG 117 HD3 -0.14 0.10 -0.13 -0.04 3.22 3.02 1dhsA1 TYR 118 H 0.03 0.44 -0.37 -0.55 8.29 7.83 1dhsA1 TYR 118 HA -0.25 0.05 0.38 -0.75 4.56 4.00 1dhsA1 TYR 118 HB2 -0.10 -0.00 0.06 -0.04 3.06 2.97 1dhsA1 TYR 118 HB3 -0.13 0.16 0.14 -0.04 2.98 3.11 1dhsA1 TYR 118 HD2 -0.07 0.01 -0.08 -0.04 7.15 6.96 1dhsA1 TYR 118 HE2 -0.17 -0.04 -0.13 -0.04 6.85 6.47 1dhsA1 LEU 119 H -0.09 0.36 -0.16 -0.55 8.37 7.94 1dhsA1 LEU 119 HA -0.53 0.05 0.29 -0.75 4.35 3.41 1dhsA1 LEU 119 HB2 -0.21 0.06 0.08 -0.04 1.64 1.53 1dhsA1 LEU 119 HB3 -0.47 -0.03 -0.09 -0.04 1.64 1.02 1dhsA1 LEU 119 HG -0.10 0.21 0.03 -0.04 1.64 1.74 1dhsA1 LEU 119 HD13 -0.22 -0.03 -0.08 -0.04 0.93 0.55 1dhsA1 LEU 119 HD23 -0.66 -0.01 -0.08 -0.04 0.89 0.10 1dhsA1 VAL 120 H -0.19 0.49 -0.17 -0.55 8.24 7.81 1dhsA1 VAL 120 HA -0.13 0.03 0.27 -0.75 4.13 3.55 1dhsA1 VAL 120 HB -0.08 0.05 0.10 -0.04 2.12 2.15 1dhsA1 VAL 120 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 1dhsA1 VAL 120 HG23 -0.06 0.02 -0.08 -0.04 0.95 0.79 1dhsA1 GLN 121 H -0.43 0.81 -0.06 -0.55 8.47 8.24 1dhsA1 GLN 121 HA -0.63 -0.04 0.30 -0.75 4.36 3.24 1dhsA1 GLN 121 HB2 -1.78 -0.04 0.08 -0.04 2.15 0.37 1dhsA1 GLN 121 HB3 -0.97 0.07 0.14 -0.04 2.02 1.22 1dhsA1 GLN 121 HG2 -1.80 0.03 -0.38 -0.04 2.40 0.20 1dhsA1 GLN 121 HG3 -2.56 -0.03 0.00 -0.04 2.39 -0.24 1dhsA1 GLN 121 HE21 -0.32 -0.06 -0.04 -0.04 6.97 6.52 1dhsA1 GLN 121 HE22 -0.79 0.01 -0.05 -0.04 7.69 6.82 1dhsA1 HIS 122 H -0.53 0.37 -0.46 -0.55 8.41 7.25 1dhsA1 HIS 122 HA -0.30 0.17 0.80 -0.75 4.63 4.54 1dhsA1 HIS 122 HB2 -0.64 -0.01 0.04 -0.04 3.26 2.61 1dhsA1 HIS 122 HB3 -0.35 -0.03 0.11 -0.04 3.20 2.88 1dhsA1 HIS 122 HD2 -0.21 0.04 -0.05 -0.04 6.97 6.71 1dhsA1 HIS 122 HE1 -0.07 -0.08 -0.05 -0.04 7.75 7.51 1dhsA1 ASN 123 H -0.21 0.58 -0.39 -0.55 8.53 7.96 1dhsA1 ASN 123 HA -0.08 0.05 0.34 -0.75 4.76 4.31 1dhsA1 ASN 123 HB2 -0.04 -0.03 -0.26 -0.04 2.88 2.51 1dhsA1 ASN 123 HB3 0.00 0.07 -0.10 -0.04 2.79 2.72 1dhsA1 ASN 123 HD21 0.05 0.03 0.02 -0.04 7.03 7.09 1dhsA1 ASN 123 HD22 0.06 -0.03 -0.00 -0.04 7.74 7.72 1dhsA1 MET 124 H -0.31 0.43 -0.25 -0.55 8.47 7.80 1dhsA1 MET 124 HA -0.41 0.18 0.60 -0.75 4.52 4.14 1dhsA1 MET 124 HB2 -0.55 -0.10 0.01 -0.04 2.15 1.47 1dhsA1 MET 124 HB3 -0.40 -0.13 0.04 -0.04 2.03 1.49 1dhsA1 MET 124 HG2 -2.00 -0.01 -0.04 -0.04 2.63 0.55 1dhsA1 MET 124 HG3 -0.65 0.25 -0.18 -0.04 2.56 1.93 1dhsA1 MET 124 HE3 -0.30 0.04 -0.09 -0.04 2.10 1.70 1dhsA1 VAL 125 H -0.11 0.18 -0.21 -0.55 8.24 7.54 1dhsA1 VAL 125 HA 0.07 0.16 0.83 -0.75 4.13 4.43 1dhsA1 VAL 125 HB 0.02 -0.01 -0.02 -0.04 2.12 2.07 1dhsA1 VAL 125 HG13 -0.08 -0.03 -0.28 -0.04 0.97 0.54 1dhsA1 VAL 125 HG23 -0.06 -0.01 -0.28 -0.04 0.95 0.55 1dhsA1 ASP 126 H -0.03 0.41 0.30 -0.55 8.40 8.53 1dhsA1 ASP 126 HA -0.01 0.35 1.10 -0.75 4.63 5.31 1dhsA1 ASP 126 HB2 -0.17 -0.06 0.10 -0.04 2.71 2.53 1dhsA1 ASP 126 HB3 -0.08 0.05 0.05 -0.04 2.70 2.69 1dhsA1 VAL 127 H -0.11 0.39 0.37 -0.55 8.24 8.33 1dhsA1 VAL 127 HA 0.04 0.33 0.92 -0.75 4.13 4.66 1dhsA1 VAL 127 HB -0.24 -0.14 0.04 -0.04 2.12 1.74 1dhsA1 VAL 127 HG13 0.41 -0.01 -0.11 -0.04 0.97 1.22 1dhsA1 VAL 127 HG23 -0.22 0.02 -0.19 -0.04 0.95 0.52 1dhsA1 LEU 128 H 0.10 0.72 0.30 -0.55 8.37 8.94 1dhsA1 LEU 128 HA 0.17 0.35 1.14 -0.75 4.35 5.26 1dhsA1 LEU 128 HB2 0.15 -0.04 0.02 -0.04 1.64 1.73 1dhsA1 LEU 128 HB3 0.27 -0.09 -0.01 -0.04 1.64 1.76 1dhsA1 LEU 128 HG 0.11 0.11 -0.30 -0.04 1.64 1.52 1dhsA1 LEU 128 HD13 0.25 -0.02 -0.18 -0.04 0.93 0.94 1dhsA1 LEU 128 HD23 0.19 0.00 -0.14 -0.04 0.89 0.90 1dhsA1 VAL 129 H -0.01 0.57 0.35 -0.55 8.24 8.61 1dhsA1 VAL 129 HA 0.05 0.21 0.76 -0.75 4.13 4.39 1dhsA1 VAL 129 HB 0.29 0.00 0.15 -0.04 2.12 2.52 1dhsA1 VAL 129 HG13 0.20 0.00 -0.29 -0.04 0.97 0.84 1dhsA1 VAL 129 HG23 0.09 -0.04 -0.12 -0.04 0.95 0.84 1dhsA1 THR 130 H -0.09 0.56 0.27 -0.55 8.28 8.47 1dhsA1 THR 130 HA -0.28 0.19 0.72 -0.75 4.39 4.27 1dhsA1 THR 130 HB -0.97 0.09 -0.19 -0.04 4.32 3.21 1dhsA1 THR 130 HG23 0.01 0.05 -0.31 -0.04 1.22 0.94 1dhsA1 THR 131 H -0.06 0.08 0.20 -0.55 8.28 7.94 1dhsA1 THR 131 HA -0.04 0.20 0.77 -0.75 4.39 4.57 1dhsA1 THR 131 HB -0.02 0.02 0.20 -0.04 4.32 4.49 1dhsA1 THR 131 HG23 -0.03 0.03 0.06 -0.04 1.22 1.23 1dhsA1 ALA 132 H -0.02 0.26 0.09 -0.55 8.40 8.18 1dhsA1 ALA 132 HA -0.01 0.12 0.28 -0.75 4.34 3.97 1dhsA1 ALA 132 HB3 0.00 0.09 -0.04 -0.04 1.41 1.42 1dhsA1 GLY 133 H 0.01 0.08 -0.18 -0.55 8.43 7.81 1dhsA1 GLY 133 HA2 0.04 0.05 0.38 -0.51 4.01 3.97 1dhsA1 GLY 133 HA3 0.04 0.02 0.30 -0.51 4.01 3.85 1dhsA1 GLY 134 H 0.04 0.12 -0.21 -0.55 8.43 7.84 1dhsA1 GLY 134 HA2 0.16 0.09 0.35 -0.51 4.01 4.09 1dhsA1 GLY 134 HA3 0.14 0.01 0.22 -0.51 4.01 3.88 1dhsA1 VAL 135 H 0.03 0.26 -0.52 -0.55 8.24 7.46 1dhsA1 VAL 135 HA -0.04 0.17 0.63 -0.75 4.13 4.13 1dhsA1 VAL 135 HB -0.04 0.01 0.14 -0.04 2.12 2.19 1dhsA1 VAL 135 HG13 -0.19 0.01 -0.14 -0.04 0.97 0.61 1dhsA1 VAL 135 HG23 -0.25 0.01 -0.20 -0.04 0.95 0.47 1dhsA1 GLU 136 H 0.03 0.43 0.15 -0.55 8.60 8.67 1dhsA1 GLU 136 HA 0.00 0.09 0.26 -0.75 4.29 3.88 1dhsA1 GLU 136 HB2 -0.26 0.04 0.05 -0.04 2.09 1.87 1dhsA1 GLU 136 HB3 0.12 -0.04 0.14 -0.04 1.99 2.16 1dhsA1 GLU 136 HG2 0.02 0.08 0.21 -0.04 2.34 2.61 1dhsA1 GLU 136 HG3 0.00 0.07 -0.05 -0.04 2.34 2.32 1dhsA1 GLU 137 H -0.01 0.49 -0.13 -0.55 8.60 8.41 1dhsA1 GLU 137 HA -0.19 0.03 0.38 -0.75 4.29 3.76 1dhsA1 GLU 137 HB2 0.01 0.11 -0.04 -0.04 2.09 2.13 1dhsA1 GLU 137 HB3 -0.05 0.11 -0.09 -0.04 1.99 1.93 1dhsA1 GLU 137 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.27 1dhsA1 GLU 137 HG3 0.02 -0.13 0.02 -0.04 2.34 2.20 1dhsA1 ASP 138 H 0.07 0.34 -0.45 -0.55 8.40 7.81 1dhsA1 ASP 138 HA -0.04 0.16 0.52 -0.75 4.63 4.51 1dhsA1 ASP 138 HB2 0.07 0.05 0.13 -0.04 2.71 2.91 1dhsA1 ASP 138 HB3 0.31 0.19 0.16 -0.04 2.70 3.32 1dhsA1 LEU 139 H -0.03 0.25 -0.11 -0.55 8.37 7.94 1dhsA1 LEU 139 HA -0.18 0.09 0.42 -0.75 4.35 3.93 1dhsA1 LEU 139 HB2 -0.17 0.04 0.11 -0.04 1.64 1.57 1dhsA1 LEU 139 HB3 -0.41 0.07 -0.00 -0.04 1.64 1.25 1dhsA1 LEU 139 HG 0.13 0.07 0.02 -0.04 1.64 1.82 1dhsA1 LEU 139 HD13 0.29 -0.02 -0.10 -0.04 0.93 1.06 1dhsA1 LEU 139 HD23 0.13 0.01 -0.15 -0.04 0.89 0.84 1dhsA1 ILE 140 H -0.35 0.48 -0.02 -0.55 8.25 7.81 1dhsA1 ILE 140 HA -0.31 0.07 0.38 -0.75 4.18 3.56 1dhsA1 ILE 140 HB -0.36 0.03 0.05 -0.04 1.89 1.56 1dhsA1 ILE 140 HG12 -0.93 0.01 -0.00 -0.04 1.49 0.52 1dhsA1 ILE 140 HG13 -0.93 0.29 0.07 -0.04 1.21 0.61 1dhsA1 ILE 140 HG23 -0.37 0.03 -0.10 -0.04 0.93 0.44 1dhsA1 ILE 140 HD13 -0.74 -0.06 -0.14 -0.04 0.88 -0.10 1dhsA1 LYS 141 H -0.19 0.30 -0.48 -0.55 8.42 7.50 1dhsA1 LYS 141 HA -0.16 0.34 0.44 -0.75 4.32 4.19 1dhsA1 LYS 141 HB2 -0.12 0.12 0.10 -0.04 1.87 1.93 1dhsA1 LYS 141 HB3 -0.12 -0.05 0.05 -0.04 1.79 1.63 1dhsA1 LYS 141 HG2 -0.14 -0.08 0.10 -0.04 1.46 1.31 1dhsA1 LYS 141 HG3 -0.13 0.10 0.11 -0.04 1.46 1.51 1dhsA1 LYS 141 HD2 -0.08 -0.00 0.05 -0.04 1.69 1.61 1dhsA1 LYS 141 HD3 -0.10 -0.07 0.05 -0.04 1.68 1.52 1dhsA1 LYS 141 HE2 -0.10 -0.15 0.08 -0.04 2.99 2.78 1dhsA1 LYS 141 HE3 -0.08 -0.08 0.08 -0.04 2.99 2.88 1dhsA1 CYS 142 H -0.21 0.36 -0.69 -0.55 8.50 7.42 1dhsA1 CYS 142 HA -0.13 0.07 0.64 -0.75 4.58 4.40 1dhsA1 CYS 142 HB2 -0.27 0.22 0.09 -0.04 2.97 2.97 1dhsA1 CYS 142 HB3 -0.19 0.00 0.05 -0.04 2.97 2.79 1dhsA1 LEU 143 H -0.20 0.34 -0.17 -0.55 8.37 7.80 1dhsA1 LEU 143 HA -0.12 0.14 0.78 -0.75 4.35 4.40 1dhsA1 LEU 143 HB2 -0.14 0.05 0.16 -0.04 1.64 1.67 1dhsA1 LEU 143 HB3 -0.06 -0.08 0.03 -0.04 1.64 1.49 1dhsA1 LEU 143 HG -0.37 0.09 -0.04 -0.04 1.64 1.29 1dhsA1 LEU 143 HD13 -0.06 -0.03 -0.14 -0.04 0.93 0.66 1dhsA1 LEU 143 HD23 -0.32 0.02 -0.11 -0.04 0.89 0.45 1dhsA1 ALA 144 H -0.14 0.59 0.17 -0.55 8.40 8.48 1dhsA1 ALA 144 HA -0.06 0.09 0.45 -0.75 4.34 4.06 1dhsA1 ALA 144 HB3 -0.05 -0.01 -0.03 -0.04 1.41 1.28 1dhsA1 PRO 145 HA -0.20 0.17 0.77 -0.51 4.44 4.67 1dhsA1 PRO 145 HB2 -0.55 0.14 0.10 -0.04 2.28 1.92 1dhsA1 PRO 145 HB3 -0.23 0.04 0.12 -0.04 2.02 1.91 1dhsA1 PRO 145 HG2 -0.38 -0.02 0.01 -0.04 2.03 1.60 1dhsA1 PRO 145 HG3 -0.16 0.03 0.05 -0.04 2.03 1.91 1dhsA1 PRO 145 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 1dhsA1 PRO 145 HD3 -0.08 0.17 0.08 -0.04 3.65 3.78 1dhsA1 THR 146 H -0.27 0.18 0.27 -0.55 8.28 7.90 1dhsA1 THR 146 HA -0.10 0.16 0.87 -0.75 4.39 4.57 1dhsA1 THR 146 HB -0.13 0.01 0.13 -0.04 4.32 4.28 1dhsA1 THR 146 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.12 1dhsA1 TYR 147 H 0.08 0.67 0.37 -0.55 8.29 8.86 1dhsA1 TYR 147 HA -0.03 0.24 1.07 -0.75 4.56 5.08 1dhsA1 TYR 147 HB2 -0.03 -0.04 0.02 -0.04 3.06 2.97 1dhsA1 TYR 147 HB3 -0.03 0.06 0.11 -0.04 2.98 3.08 1dhsA1 TYR 147 HD2 -0.03 -0.00 -0.04 -0.04 7.15 7.04 1dhsA1 TYR 147 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 1dhsA1 LEU 148 H 0.12 0.17 0.21 -0.55 8.37 8.32 1dhsA1 LEU 148 HA 0.00 0.10 0.83 -0.75 4.35 4.53 1dhsA1 LEU 148 HB2 0.04 -0.01 0.19 -0.04 1.64 1.82 1dhsA1 LEU 148 HB3 0.01 0.09 0.12 -0.04 1.64 1.82 1dhsA1 LEU 148 HG 0.01 -0.00 0.05 -0.04 1.64 1.66 1dhsA1 LEU 148 HD13 0.01 0.00 0.04 -0.04 0.93 0.95 1dhsA1 LEU 148 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 1dhsA1 GLY 149 H -0.03 0.78 0.20 -0.55 8.43 8.84 1dhsA1 GLY 149 HA2 -0.00 0.16 0.59 -0.51 4.01 4.25 1dhsA1 GLY 149 HA3 -0.03 -0.05 0.10 -0.51 4.01 3.52 1dhsA1 GLU 150 H -0.04 0.28 0.08 -0.55 8.60 8.37 1dhsA1 GLU 150 HA -0.01 0.15 0.81 -0.75 4.29 4.48 1dhsA1 GLU 150 HB2 0.02 -0.04 -0.02 -0.04 2.09 2.01 1dhsA1 GLU 150 HB3 0.06 -0.09 0.04 -0.04 1.99 1.96 1dhsA1 GLU 150 HG2 0.03 0.05 -0.05 -0.04 2.34 2.33 1dhsA1 GLU 150 HG3 0.01 0.08 -0.85 -0.04 2.34 1.53 1dhsA1 PHE 151 H 0.20 0.17 0.13 -0.55 8.34 8.29 1dhsA1 PHE 151 HA 0.02 0.28 0.30 -0.75 4.62 4.46 1dhsA1 PHE 151 HB2 0.01 -0.02 0.08 -0.04 3.15 3.19 1dhsA1 PHE 151 HB3 0.01 0.05 -0.03 -0.04 3.06 3.05 1dhsA1 PHE 151 HD2 0.02 0.05 0.03 -0.04 7.28 7.33 1dhsA1 PHE 151 HE2 0.02 0.02 0.02 -0.04 7.38 7.39 1dhsA1 PHE 151 HZ 0.02 -0.02 0.02 -0.04 7.32 7.30 1dhsA1 SER 152 H 0.14 -0.01 -0.27 -0.55 8.46 7.76 1dhsA1 SER 152 HA 0.08 0.13 0.40 -0.75 4.49 4.35 1dhsA1 SER 152 HB2 0.05 0.03 0.06 -0.04 3.95 4.05 1dhsA1 SER 152 HB3 0.07 -0.02 0.04 -0.04 3.93 3.98 1dhsA1 LEU 153 H 0.03 0.31 -0.46 -0.55 8.37 7.71 1dhsA1 LEU 153 HA 0.02 -0.02 0.37 -0.75 4.35 3.96 1dhsA1 LEU 153 HB2 -0.00 0.11 0.05 -0.04 1.64 1.76 1dhsA1 LEU 153 HB3 0.00 0.01 -0.05 -0.04 1.64 1.56 1dhsA1 LEU 153 HG 0.00 -0.09 0.04 -0.04 1.64 1.56 1dhsA1 LEU 153 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 1dhsA1 LEU 153 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1dhsA1 ARG 154 H 0.01 0.09 0.18 -0.55 8.46 8.19 1dhsA1 ARG 154 HA 0.02 0.15 0.68 -0.75 4.34 4.44 1dhsA1 ARG 154 HB2 0.01 0.01 0.19 -0.04 1.90 2.07 1dhsA1 ARG 154 HB3 0.01 -0.16 0.01 -0.04 1.80 1.62 1dhsA1 ARG 154 HG2 0.02 0.18 0.06 -0.04 1.67 1.88 1dhsA1 ARG 154 HG3 0.01 0.02 0.06 -0.04 1.67 1.73 1dhsA1 ARG 154 HD2 0.01 0.02 0.04 -0.04 3.22 3.26 1dhsA1 ARG 154 HD3 0.02 -0.15 0.09 -0.04 3.22 3.14 1dhsA1 GLY 155 H 0.02 0.22 0.20 -0.55 8.43 8.32 1dhsA1 GLY 155 HA2 0.01 0.10 0.29 -0.51 4.01 3.90 1dhsA1 GLY 155 HA3 0.01 0.08 0.37 -0.51 4.01 3.96 1dhsA1 LYS 156 H 0.01 0.09 -0.11 -0.55 8.42 7.86 1dhsA1 LYS 156 HA 0.01 0.10 0.42 -0.75 4.32 4.09 1dhsA1 LYS 156 HB2 0.01 0.03 0.11 -0.04 1.87 1.97 1dhsA1 LYS 156 HB3 0.01 -0.05 0.11 -0.04 1.79 1.81 1dhsA1 LYS 156 HG2 0.01 0.03 -0.23 -0.04 1.46 1.23 1dhsA1 LYS 156 HG3 0.01 0.02 0.02 -0.04 1.46 1.46 1dhsA1 LYS 156 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 1dhsA1 LYS 156 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1dhsA1 LYS 156 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1dhsA1 LYS 156 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 1dhsA1 GLU 157 H 0.01 0.09 -0.10 -0.55 8.60 8.06 1dhsA1 GLU 157 HA 0.00 0.08 0.37 -0.75 4.29 4.00 1dhsA1 GLU 157 HB2 0.01 0.03 0.11 -0.04 2.09 2.19 1dhsA1 GLU 157 HB3 0.00 0.05 -0.02 -0.04 1.99 1.98 1dhsA1 GLU 157 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 1dhsA1 GLU 157 HG3 0.00 0.05 0.03 -0.04 2.34 2.39 1dhsA1 LEU 158 H 0.01 0.46 -0.24 -0.55 8.37 8.05 1dhsA1 LEU 158 HA 0.00 0.03 0.42 -0.75 4.35 4.05 1dhsA1 LEU 158 HB2 0.01 0.05 0.04 -0.04 1.64 1.70 1dhsA1 LEU 158 HB3 0.01 0.22 -0.02 -0.04 1.64 1.81 1dhsA1 LEU 158 HG 0.01 0.05 -0.19 -0.04 1.64 1.47 1dhsA1 LEU 158 HD13 0.00 -0.02 -0.25 -0.04 0.93 0.63 1dhsA1 LEU 158 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.71 1dhsA1 ARG 159 H 0.01 0.58 -0.07 -0.55 8.46 8.43 1dhsA1 ARG 159 HA 0.02 -0.00 0.44 -0.75 4.34 4.04 1dhsA1 ARG 159 HB2 0.01 0.01 0.14 -0.04 1.90 2.02 1dhsA1 ARG 159 HB3 0.01 0.09 0.21 -0.04 1.80 2.07 1dhsA1 ARG 159 HG2 0.01 -0.04 0.00 -0.04 1.67 1.61 1dhsA1 ARG 159 HG3 0.01 0.03 -0.13 -0.04 1.67 1.54 1dhsA1 ARG 159 HD2 0.02 -0.05 0.13 -0.04 3.22 3.28 1dhsA1 ARG 159 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1dhsA1 GLU 160 H 0.01 0.52 -0.09 -0.55 8.60 8.50 1dhsA1 GLU 160 HA 0.01 0.03 0.37 -0.75 4.29 3.95 1dhsA1 GLU 160 HB2 0.00 0.10 0.11 -0.04 2.09 2.27 1dhsA1 GLU 160 HB3 0.00 -0.03 0.11 -0.04 1.99 2.04 1dhsA1 GLU 160 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 1dhsA1 GLU 160 HG3 0.01 0.20 0.12 -0.04 2.34 2.62 1dhsA1 ASN 161 H 0.01 0.23 -0.71 -0.55 8.53 7.52 1dhsA1 ASN 161 HA 0.00 0.16 0.82 -0.75 4.76 4.99 1dhsA1 ASN 161 HB2 0.00 0.07 0.08 -0.04 2.88 3.00 1dhsA1 ASN 161 HB3 -0.00 -0.07 0.10 -0.04 2.79 2.78 1dhsA1 ASN 161 HD21 -0.00 -0.09 -0.04 -0.04 7.03 6.85 1dhsA1 ASN 161 HD22 -0.00 0.04 -0.04 -0.04 7.74 7.70 1dhsA1 GLY 162 H 0.02 0.48 -0.14 -0.55 8.43 8.24 1dhsA1 GLY 162 HA2 0.03 0.03 0.34 -0.51 4.01 3.90 1dhsA1 GLY 162 HA3 0.03 0.01 0.43 -0.51 4.01 3.98 1dhsA1 ILE 163 H 0.02 0.67 -0.05 -0.55 8.25 8.34 1dhsA1 ILE 163 HA 0.05 0.01 0.89 -0.75 4.18 4.37 1dhsA1 ILE 163 HB 0.01 -0.03 0.03 -0.04 1.89 1.86 1dhsA1 ILE 163 HG12 0.00 0.08 -0.21 -0.04 1.49 1.31 1dhsA1 ILE 163 HG13 -0.01 -0.01 -0.08 -0.04 1.21 1.06 1dhsA1 ILE 163 HG23 0.02 -0.01 -0.28 -0.04 0.93 0.62 1dhsA1 ILE 163 HD13 0.00 0.00 -0.17 -0.04 0.88 0.67 1dhsA1 ASN 164 H 0.08 0.56 0.21 -0.55 8.53 8.84 1dhsA1 ASN 164 HA 0.04 0.07 0.65 -0.75 4.76 4.77 1dhsA1 ASN 164 HB2 0.14 0.06 0.14 -0.04 2.88 3.18 1dhsA1 ASN 164 HB3 0.07 -0.04 -0.01 -0.04 2.79 2.76 1dhsA1 ASN 164 HD21 0.03 0.01 -0.08 -0.04 7.03 6.95 1dhsA1 ASN 164 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 1dhsA1 ARG 165 H 0.02 0.15 0.14 -0.55 8.46 8.22 1dhsA1 ARG 165 HA -0.00 0.26 0.91 -0.75 4.34 4.75 1dhsA1 ARG 165 HB2 -0.00 0.01 -0.07 -0.04 1.90 1.80 1dhsA1 ARG 165 HB3 0.00 -0.06 0.11 -0.04 1.80 1.80 1dhsA1 ARG 165 HG2 -0.06 -0.07 -0.23 -0.04 1.67 1.26 1dhsA1 ARG 165 HG3 -0.05 0.01 -0.08 -0.04 1.67 1.51 1dhsA1 ARG 165 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.20 1dhsA1 ARG 165 HD3 0.01 -0.10 -0.01 -0.04 3.22 3.08 1dhsA1 ILE 166 H -0.04 0.78 0.03 -0.55 8.25 8.48 1dhsA1 ILE 166 HA -0.01 0.12 0.83 -0.75 4.18 4.37 1dhsA1 ILE 166 HB -0.02 0.04 0.01 -0.04 1.89 1.88 1dhsA1 ILE 166 HG12 0.03 -0.00 -0.08 -0.04 1.49 1.39 1dhsA1 ILE 166 HG13 0.03 0.02 -0.54 -0.04 1.21 0.68 1dhsA1 ILE 166 HG23 0.00 -0.04 -0.07 -0.04 0.93 0.78 1dhsA1 ILE 166 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 1dhsA1 GLY 167 H -0.04 0.20 0.00 -0.55 8.43 8.04 1dhsA1 GLY 167 HA2 -0.19 0.06 0.32 -0.51 4.01 3.69 1dhsA1 GLY 167 HA3 -0.29 -0.00 0.46 -0.51 4.01 3.67 1dhsA1 ASN 168 H -0.74 0.14 0.11 -0.55 8.53 7.49 1dhsA1 ASN 168 HA -0.44 0.13 0.36 -0.75 4.76 4.05 1dhsA1 ASN 168 HB2 -0.15 0.18 0.05 -0.04 2.88 2.91 1dhsA1 ASN 168 HB3 -0.63 -0.13 0.03 -0.04 2.79 2.03 1dhsA1 ASN 168 HD21 0.10 0.00 0.02 -0.04 7.03 7.10 1dhsA1 ASN 168 HD22 0.11 0.03 0.06 -0.04 7.74 7.90 1dhsA1 LEU 169 H -0.20 0.39 -0.50 -0.55 8.37 7.51 1dhsA1 LEU 169 HA -0.05 0.23 0.96 -0.75 4.35 4.74 1dhsA1 LEU 169 HB2 -0.06 0.02 0.02 -0.04 1.64 1.58 1dhsA1 LEU 169 HB3 -0.04 0.11 0.03 -0.04 1.64 1.70 1dhsA1 LEU 169 HG -0.09 -0.17 -0.10 -0.04 1.64 1.23 1dhsA1 LEU 169 HD13 -0.03 0.00 -0.19 -0.04 0.93 0.67 1dhsA1 LEU 169 HD23 -0.04 0.04 -0.11 -0.04 0.89 0.74 1dhsA1 LEU 170 H 0.03 0.76 0.21 -0.55 8.37 8.82 1dhsA1 LEU 170 HA 0.02 0.23 0.98 -0.75 4.35 4.82 1dhsA1 LEU 170 HB2 0.09 -0.01 -0.09 -0.04 1.64 1.59 1dhsA1 LEU 170 HB3 0.04 0.02 -0.14 -0.04 1.64 1.52 1dhsA1 LEU 170 HG -0.00 -0.13 -0.62 -0.04 1.64 0.85 1dhsA1 LEU 170 HD13 -0.00 0.03 -0.15 -0.04 0.93 0.76 1dhsA1 LEU 170 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.64 1dhsA1 VAL 171 H 0.05 0.78 0.19 -0.55 8.24 8.72 1dhsA1 VAL 171 HA 0.04 0.28 0.99 -0.75 4.13 4.69 1dhsA1 VAL 171 HB 0.13 -0.09 0.11 -0.04 2.12 2.24 1dhsA1 VAL 171 HG13 -0.12 0.03 -0.09 -0.04 0.97 0.75 1dhsA1 VAL 171 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 1dhsA1 PRO 172 HA 0.05 0.09 0.56 -0.51 4.44 4.63 1dhsA1 PRO 172 HB2 0.05 -0.09 0.08 -0.04 2.28 2.28 1dhsA1 PRO 172 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 1dhsA1 PRO 172 HG2 0.17 0.13 0.05 -0.04 2.03 2.33 1dhsA1 PRO 172 HG3 0.05 0.03 0.01 -0.04 2.03 2.08 1dhsA1 PRO 172 HD2 0.08 0.22 0.23 -0.04 3.68 4.16 1dhsA1 PRO 172 HD3 0.19 0.22 0.02 -0.04 3.65 4.04 1dhsA1 ASN 173 H 0.08 0.82 0.47 -0.55 8.53 9.35 1dhsA1 ASN 173 HA 0.31 0.01 0.41 -0.75 4.76 4.74 1dhsA1 ASN 173 HB2 0.11 0.21 0.23 -0.04 2.88 3.38 1dhsA1 ASN 173 HB3 0.10 0.03 0.13 -0.04 2.79 3.00 1dhsA1 ASN 173 HD21 0.03 -0.04 0.04 -0.04 7.03 7.01 1dhsA1 ASN 173 HD22 0.26 0.03 0.05 -0.04 7.74 8.04 1dhsA1 GLU 174 H 0.06 0.15 -0.35 -0.55 8.60 7.92 1dhsA1 GLU 174 HA 0.08 0.05 0.39 -0.75 4.29 4.06 1dhsA1 GLU 174 HB2 0.04 0.03 0.08 -0.04 2.09 2.19 1dhsA1 GLU 174 HB3 0.03 0.07 -0.03 -0.04 1.99 2.02 1dhsA1 GLU 174 HG2 0.03 0.06 0.00 -0.04 2.34 2.39 1dhsA1 GLU 174 HG3 0.04 -0.01 0.03 -0.04 2.34 2.35 1dhsA1 ASN 175 H -0.00 0.53 -0.36 -0.55 8.53 8.15 1dhsA1 ASN 175 HA -0.06 0.13 0.37 -0.75 4.76 4.44 1dhsA1 ASN 175 HB2 -0.36 0.03 0.03 -0.04 2.88 2.54 1dhsA1 ASN 175 HB3 -0.34 -0.03 -0.06 -0.04 2.79 2.32 1dhsA1 ASN 175 HD21 -0.07 0.47 -0.08 -0.04 7.03 7.31 1dhsA1 ASN 175 HD22 -0.19 -0.11 -0.14 -0.04 7.74 7.26 1dhsA1 TYR 176 H 0.05 0.32 -0.19 -0.55 8.29 7.92 1dhsA1 TYR 176 HA 0.20 0.01 0.49 -0.75 4.56 4.51 1dhsA1 TYR 176 HB2 0.10 0.23 0.15 -0.04 3.06 3.49 1dhsA1 TYR 176 HB3 0.16 -0.04 0.04 -0.04 2.98 3.10 1dhsA1 TYR 176 HD2 0.09 0.02 0.02 -0.04 7.15 7.24 1dhsA1 TYR 176 HE2 -0.03 -0.04 -0.06 -0.04 6.85 6.69 1dhsA1 CYS 177 H 0.17 0.32 -0.21 -0.55 8.50 8.23 1dhsA1 CYS 177 HA 0.15 0.03 0.46 -0.75 4.58 4.47 1dhsA1 CYS 177 HB2 0.09 0.14 0.15 -0.04 2.97 3.31 1dhsA1 CYS 177 HB3 0.08 0.01 0.03 -0.04 2.97 3.05 1dhsA1 LYS 178 H 0.10 0.50 -0.20 -0.55 8.42 8.26 1dhsA1 LYS 178 HA 0.11 0.06 0.51 -0.75 4.32 4.24 1dhsA1 LYS 178 HB2 0.05 0.12 0.11 -0.04 1.87 2.11 1dhsA1 LYS 178 HB3 0.07 0.01 0.03 -0.04 1.79 1.86 1dhsA1 LYS 178 HG2 0.05 -0.04 0.02 -0.04 1.46 1.45 1dhsA1 LYS 178 HG3 0.05 0.18 0.07 -0.04 1.46 1.72 1dhsA1 LYS 178 HD2 0.00 -0.05 -0.11 -0.04 1.69 1.49 1dhsA1 LYS 178 HD3 0.01 0.10 -0.03 -0.04 1.68 1.72 1dhsA1 LYS 178 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 1dhsA1 LYS 178 HE3 0.03 -0.08 -0.07 -0.04 2.99 2.83 1dhsA1 PHE 179 H 0.26 0.30 -0.27 -0.55 8.34 8.08 1dhsA1 PHE 179 HA 0.14 0.06 0.38 -0.75 4.62 4.45 1dhsA1 PHE 179 HB2 0.02 0.10 0.14 -0.04 3.15 3.38 1dhsA1 PHE 179 HB3 0.18 0.12 0.18 -0.04 3.06 3.50 1dhsA1 PHE 179 HD2 0.18 0.04 -0.04 -0.04 7.28 7.43 1dhsA1 PHE 179 HE2 0.18 -0.08 -0.11 -0.04 7.38 7.33 1dhsA1 PHE 179 HZ 0.17 -0.06 -0.03 -0.04 7.32 7.36 1dhsA1 GLU 180 H 0.24 0.53 -0.20 -0.55 8.60 8.62 1dhsA1 GLU 180 HA -0.04 -0.08 0.33 -0.75 4.29 3.75 1dhsA1 GLU 180 HB2 0.15 -0.03 0.11 -0.04 2.09 2.28 1dhsA1 GLU 180 HB3 0.11 0.19 0.14 -0.04 1.99 2.39 1dhsA1 GLU 180 HG2 0.04 0.05 -0.39 -0.04 2.34 2.01 1dhsA1 GLU 180 HG3 0.07 -0.08 0.02 -0.04 2.34 2.31 1dhsA1 ASP 181 H 0.11 0.39 -0.22 -0.55 8.40 8.13 1dhsA1 ASP 181 HA 0.04 -0.01 0.42 -0.75 4.63 4.32 1dhsA1 ASP 181 HB2 0.12 0.12 0.12 -0.04 2.71 3.03 1dhsA1 ASP 181 HB3 0.07 -0.02 0.04 -0.04 2.70 2.75 1dhsA1 TRP 182 H 0.28 0.46 -0.25 -0.55 7.97 7.92 1dhsA1 TRP 182 HA -0.01 0.06 0.47 -0.75 4.62 4.39 1dhsA1 TRP 182 HB2 0.05 0.02 0.09 -0.04 3.23 3.35 1dhsA1 TRP 182 HB3 0.06 0.03 0.18 -0.04 3.23 3.46 1dhsA1 TRP 182 HD1 0.01 0.01 -0.01 -0.04 7.22 7.20 1dhsA1 TRP 182 HE1 0.01 0.15 -0.14 -0.04 10.20 10.18 1dhsA1 TRP 182 HE3 -0.04 0.01 -0.08 -0.04 7.59 7.44 1dhsA1 TRP 182 HZ2 0.03 0.02 -0.25 -0.04 7.44 7.19 1dhsA1 TRP 182 HZ3 0.16 -0.13 -0.06 -0.04 7.13 7.06 1dhsA1 TRP 182 HH2 0.07 -0.05 0.01 -0.04 7.19 7.18 1dhsA1 LEU 183 H 0.02 0.67 0.03 -0.55 8.37 8.55 1dhsA1 LEU 183 HA -0.75 0.03 0.43 -0.75 4.35 3.32 1dhsA1 LEU 183 HB2 -0.46 -0.01 0.04 -0.04 1.64 1.17 1dhsA1 LEU 183 HB3 -0.35 0.03 0.06 -0.04 1.64 1.34 1dhsA1 LEU 183 HG -0.32 -0.01 -0.26 -0.04 1.64 1.01 1dhsA1 LEU 183 HD13 -0.23 -0.01 -0.03 -0.04 0.93 0.62 1dhsA1 LEU 183 HD23 -0.45 -0.03 -0.07 -0.04 0.89 0.31 1dhsA1 MET 184 H -0.15 0.66 0.01 -0.55 8.47 8.45 1dhsA1 MET 184 HA -0.19 -0.07 0.36 -0.75 4.52 3.87 1dhsA1 MET 184 HB2 -0.04 0.17 0.13 -0.04 2.15 2.36 1dhsA1 MET 184 HB3 0.02 -0.05 0.02 -0.04 2.03 1.98 1dhsA1 MET 184 HG2 -0.03 0.15 0.15 -0.04 2.63 2.86 1dhsA1 MET 184 HG3 0.03 -0.03 -0.00 -0.04 2.56 2.52 1dhsA1 MET 184 HE3 0.12 0.03 0.06 -0.04 2.10 2.27 1dhsA1 PRO 185 HA -0.08 0.01 0.40 -0.51 4.44 4.25 1dhsA1 PRO 185 HB2 -0.14 0.02 -0.02 -0.04 2.28 2.10 1dhsA1 PRO 185 HB3 -0.09 -0.00 0.10 -0.04 2.02 1.99 1dhsA1 PRO 185 HG2 -0.31 0.18 0.02 -0.04 2.03 1.88 1dhsA1 PRO 185 HG3 -0.14 0.07 0.07 -0.04 2.03 2.00 1dhsA1 PRO 185 HD2 -0.18 0.13 -0.38 -0.04 3.68 3.21 1dhsA1 PRO 185 HD3 -0.09 0.07 0.08 -0.04 3.65 3.67 1dhsA1 ILE 186 H -0.37 0.45 -0.34 -0.55 8.25 7.44 1dhsA1 ILE 186 HA -0.24 0.06 0.50 -0.75 4.18 3.74 1dhsA1 ILE 186 HB -0.51 0.12 0.15 -0.04 1.89 1.60 1dhsA1 ILE 186 HG12 -0.44 -0.02 0.01 -0.04 1.49 1.00 1dhsA1 ILE 186 HG13 -0.65 0.11 0.07 -0.04 1.21 0.71 1dhsA1 ILE 186 HG23 -0.30 -0.03 -0.07 -0.04 0.93 0.48 1dhsA1 ILE 186 HD13 -1.40 -0.02 -0.05 -0.04 0.88 -0.63 1dhsA1 LEU 187 H -0.36 0.55 -0.03 -0.55 8.37 7.99 1dhsA1 LEU 187 HA -0.41 -0.06 0.37 -0.75 4.35 3.50 1dhsA1 LEU 187 HB2 -0.74 0.20 0.12 -0.04 1.64 1.17 1dhsA1 LEU 187 HB3 -1.15 -0.02 -0.02 -0.04 1.64 0.41 1dhsA1 LEU 187 HG -0.39 0.08 -0.11 -0.04 1.64 1.18 1dhsA1 LEU 187 HD13 -0.32 -0.02 -0.19 -0.04 0.93 0.36 1dhsA1 LEU 187 HD23 -0.35 -0.03 -0.07 -0.04 0.89 0.40 1dhsA1 ASP 188 H -0.13 0.44 -0.24 -0.55 8.40 7.92 1dhsA1 ASP 188 HA 0.16 0.06 0.45 -0.75 4.63 4.54 1dhsA1 ASP 188 HB2 -0.03 0.24 0.17 -0.04 2.71 3.04 1dhsA1 ASP 188 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.63 1dhsA1 GLN 189 H -0.08 0.43 -0.20 -0.55 8.47 8.07 1dhsA1 GLN 189 HA 0.01 0.02 0.43 -0.75 4.36 4.07 1dhsA1 GLN 189 HB2 -0.07 0.16 0.21 -0.04 2.15 2.41 1dhsA1 GLN 189 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 1dhsA1 GLN 189 HG2 -0.05 0.19 0.12 -0.04 2.40 2.61 1dhsA1 GLN 189 HG3 -0.03 -0.01 0.04 -0.04 2.39 2.35 1dhsA1 GLN 189 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.87 1dhsA1 GLN 189 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.64 1dhsA1 MET 190 H -0.14 0.55 -0.08 -0.55 8.47 8.25 1dhsA1 MET 190 HA 0.25 0.01 0.39 -0.75 4.52 4.42 1dhsA1 MET 190 HB2 -0.43 0.06 0.13 -0.04 2.15 1.87 1dhsA1 MET 190 HB3 -0.95 -0.07 -0.05 -0.04 2.03 0.91 1dhsA1 MET 190 HG2 -1.37 -0.04 -0.01 -0.04 2.63 1.17 1dhsA1 MET 190 HG3 -0.40 0.15 0.00 -0.04 2.56 2.27 1dhsA1 MET 190 HE3 -1.37 -0.03 -0.07 -0.04 2.10 0.59 1dhsA1 VAL 191 H -0.02 0.57 -0.16 -0.55 8.24 8.07 1dhsA1 VAL 191 HA 0.11 -0.02 0.43 -0.75 4.13 3.90 1dhsA1 VAL 191 HB 0.08 0.13 0.08 -0.04 2.12 2.37 1dhsA1 VAL 191 HG13 0.05 0.00 -0.12 -0.04 0.97 0.87 1dhsA1 VAL 191 HG23 0.07 0.06 0.03 -0.04 0.95 1.08 1dhsA1 MET 192 H 0.07 0.41 -0.30 -0.55 8.47 8.10 1dhsA1 MET 192 HA 0.05 0.03 0.36 -0.75 4.52 4.21 1dhsA1 MET 192 HB2 0.04 0.16 0.14 -0.04 2.15 2.44 1dhsA1 MET 192 HB3 0.05 0.14 0.22 -0.04 2.03 2.41 1dhsA1 MET 192 HG2 0.02 -0.02 -0.02 -0.04 2.63 2.58 1dhsA1 MET 192 HG3 0.03 -0.07 -0.16 -0.04 2.56 2.33 1dhsA1 MET 192 HE3 0.01 0.01 -0.02 -0.04 2.10 2.05 1dhsA1 GLU 193 H 0.15 0.75 -0.00 -0.55 8.60 8.95 1dhsA1 GLU 193 HA 0.06 -0.07 0.43 -0.75 4.29 3.96 1dhsA1 GLU 193 HB2 0.35 0.10 0.13 -0.04 2.09 2.62 1dhsA1 GLU 193 HB3 0.07 -0.06 0.00 -0.04 1.99 1.96 1dhsA1 GLU 193 HG2 0.07 -0.04 0.03 -0.04 2.34 2.36 1dhsA1 GLU 193 HG3 0.11 0.10 0.09 -0.04 2.34 2.60 1dhsA1 GLN 194 H 0.27 0.47 -0.34 -0.55 8.47 8.32 1dhsA1 GLN 194 HA 0.02 0.10 0.46 -0.75 4.36 4.19 1dhsA1 GLN 194 HB2 0.44 -0.03 0.17 -0.04 2.15 2.69 1dhsA1 GLN 194 HB3 0.18 0.19 0.22 -0.04 2.02 2.57 1dhsA1 GLN 194 HG2 0.09 0.01 -0.17 -0.04 2.40 2.28 1dhsA1 GLN 194 HG3 0.13 0.11 0.14 -0.04 2.39 2.72 1dhsA1 GLN 194 HE21 0.07 0.35 -0.20 -0.04 6.97 7.15 1dhsA1 GLN 194 HE22 0.07 0.02 -0.07 -0.04 7.69 7.66 1dhsA1 ASN 195 H 0.08 0.52 -0.12 -0.55 8.53 8.46 1dhsA1 ASN 195 HA 0.03 0.12 0.53 -0.75 4.76 4.68 1dhsA1 ASN 195 HB2 0.04 0.07 0.10 -0.04 2.88 3.05 1dhsA1 ASN 195 HB3 0.02 -0.05 0.10 -0.04 2.79 2.82 1dhsA1 ASN 195 HD21 0.04 -0.03 -0.01 -0.04 7.03 6.98 1dhsA1 ASN 195 HD22 0.03 0.01 -0.01 -0.04 7.74 7.72 1dhsA1 THR 196 H 0.03 0.33 -0.06 -0.55 8.28 8.04 1dhsA1 THR 196 HA 0.01 0.20 1.03 -0.75 4.39 4.87 1dhsA1 THR 196 HB 0.01 -0.04 0.05 -0.04 4.32 4.29 1dhsA1 THR 196 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 1dhsA1 GLU 197 H 0.01 0.16 0.19 -0.55 8.60 8.42 1dhsA1 GLU 197 HA -0.02 0.11 0.59 -0.75 4.29 4.22 1dhsA1 GLU 197 HB2 -0.02 0.02 0.18 -0.04 2.09 2.24 1dhsA1 GLU 197 HB3 -0.04 -0.03 0.13 -0.04 1.99 2.01 1dhsA1 GLU 197 HG2 -0.01 0.03 0.01 -0.04 2.34 2.32 1dhsA1 GLU 197 HG3 0.01 -0.04 0.02 -0.04 2.34 2.28 1dhsA1 GLY 198 H -0.01 0.15 -0.45 -0.55 8.43 7.57 1dhsA1 GLY 198 HA2 -0.03 0.14 0.28 -0.51 4.01 3.89 1dhsA1 GLY 198 HA3 -0.04 -0.02 0.30 -0.51 4.01 3.73 1dhsA1 VAL 199 H -0.10 0.31 -0.23 -0.55 8.24 7.67 1dhsA1 VAL 199 HA -0.28 0.06 0.44 -0.75 4.13 3.60 1dhsA1 VAL 199 HB -0.38 -0.06 -0.24 -0.04 2.12 1.39 1dhsA1 VAL 199 HG13 -1.46 -0.03 -0.25 -0.04 0.97 -0.81 1dhsA1 VAL 199 HG23 -0.23 0.03 -0.16 -0.04 0.95 0.55 1dhsA1 LYS 200 H -0.28 0.19 0.12 -0.55 8.42 7.90 1dhsA1 LYS 200 HA -0.06 0.15 0.80 -0.75 4.32 4.45 1dhsA1 LYS 200 HB2 -0.08 -0.06 0.20 -0.04 1.87 1.89 1dhsA1 LYS 200 HB3 -0.03 -0.06 0.07 -0.04 1.79 1.73 1dhsA1 LYS 200 HG2 -0.09 0.13 0.05 -0.04 1.46 1.52 1dhsA1 LYS 200 HG3 -0.04 -0.05 0.03 -0.04 1.46 1.36 1dhsA1 LYS 200 HD2 -0.02 -0.09 -0.02 -0.04 1.69 1.52 1dhsA1 LYS 200 HD3 -0.05 0.12 -0.34 -0.04 1.68 1.37 1dhsA1 LYS 200 HE2 -0.04 0.23 -0.02 -0.04 2.99 3.11 1dhsA1 LYS 200 HE3 -0.02 -0.09 -0.01 -0.04 2.99 2.82 1dhsA1 TRP 201 H 0.15 0.25 0.07 -0.55 7.97 7.89 1dhsA1 TRP 201 HA 0.01 0.08 0.71 -0.75 4.62 4.66 1dhsA1 TRP 201 HB2 -0.00 0.26 0.19 -0.04 3.23 3.64 1dhsA1 TRP 201 HB3 -0.00 -0.08 0.02 -0.04 3.23 3.12 1dhsA1 TRP 201 HD1 -0.01 0.03 -0.01 -0.04 7.22 7.20 1dhsA1 TRP 201 HE1 -0.02 0.40 0.09 -0.04 10.20 10.64 1dhsA1 TRP 201 HE3 -0.01 -0.14 -0.13 -0.04 7.59 7.27 1dhsA1 TRP 201 HZ2 -0.02 0.03 -0.03 -0.04 7.44 7.37 1dhsA1 TRP 201 HZ3 -0.01 0.17 -0.29 -0.04 7.13 6.96 1dhsA1 TRP 201 HH2 -0.02 0.04 -0.05 -0.04 7.19 7.12 1dhsA1 THR 202 H 0.33 0.22 0.27 -0.55 8.28 8.55 1dhsA1 THR 202 HA 0.14 0.18 0.78 -0.75 4.39 4.73 1dhsA1 THR 202 HB 0.13 -0.01 0.17 -0.04 4.32 4.57 1dhsA1 THR 202 HG23 0.09 0.06 -0.13 -0.04 1.22 1.19 1dhsA1 PRO 203 HA 0.04 0.07 0.42 -0.51 4.44 4.46 1dhsA1 PRO 203 HB2 0.08 -0.09 0.10 -0.04 2.28 2.32 1dhsA1 PRO 203 HB3 0.02 0.09 0.09 -0.04 2.02 2.19 1dhsA1 PRO 203 HG2 0.05 0.06 -0.00 -0.04 2.03 2.09 1dhsA1 PRO 203 HG3 0.04 0.02 0.00 -0.04 2.03 2.05 1dhsA1 PRO 203 HD2 0.11 0.12 0.17 -0.04 3.68 4.04 1dhsA1 PRO 203 HD3 0.08 0.15 -0.06 -0.04 3.65 3.79 1dhsA1 SER 204 H 0.08 0.09 -0.08 -0.55 8.46 8.00 1dhsA1 SER 204 HA -0.12 0.29 0.40 -0.75 4.49 4.30 1dhsA1 SER 204 HB2 -0.32 0.02 0.02 -0.04 3.95 3.63 1dhsA1 SER 204 HB3 -0.35 -0.02 0.06 -0.04 3.93 3.59 1dhsA1 LYS 205 H 0.11 0.01 -0.19 -0.55 8.42 7.81 1dhsA1 LYS 205 HA 0.12 0.14 0.45 -0.75 4.32 4.28 1dhsA1 LYS 205 HB2 0.31 -0.19 0.18 -0.04 1.87 2.13 1dhsA1 LYS 205 HB3 0.14 0.09 0.03 -0.04 1.79 2.00 1dhsA1 LYS 205 HG2 0.01 0.09 0.03 -0.04 1.46 1.55 1dhsA1 LYS 205 HG3 0.07 -0.14 0.04 -0.04 1.46 1.39 1dhsA1 LYS 205 HD2 -0.03 0.01 0.16 -0.04 1.69 1.80 1dhsA1 LYS 205 HD3 -0.21 0.04 0.03 -0.04 1.68 1.49 1dhsA1 LYS 205 HE2 -0.04 0.04 0.01 -0.04 2.99 2.95 1dhsA1 LYS 205 HE3 0.02 -0.13 -0.01 -0.04 2.99 2.83 1dhsA1 MET 206 H 0.22 0.49 -0.14 -0.55 8.47 8.50 1dhsA1 MET 206 HA -0.02 0.06 0.42 -0.75 4.52 4.23 1dhsA1 MET 206 HB2 -0.07 -0.01 0.04 -0.04 2.15 2.06 1dhsA1 MET 206 HB3 0.01 0.08 0.17 -0.04 2.03 2.25 1dhsA1 MET 206 HG2 -0.07 -0.03 -0.21 -0.04 2.63 2.27 1dhsA1 MET 206 HG3 -0.22 0.00 -0.04 -0.04 2.56 2.26 1dhsA1 MET 206 HE3 -0.22 0.01 -0.10 -0.04 2.10 1.75 1dhsA1 ILE 207 H 0.01 0.66 -0.02 -0.55 8.25 8.35 1dhsA1 ILE 207 HA -0.03 -0.07 0.30 -0.75 4.18 3.62 1dhsA1 ILE 207 HB -0.10 0.17 0.12 -0.04 1.89 2.05 1dhsA1 ILE 207 HG12 -0.20 -0.11 -0.05 -0.04 1.49 1.09 1dhsA1 ILE 207 HG13 -0.07 0.03 0.03 -0.04 1.21 1.16 1dhsA1 ILE 207 HG23 -0.33 -0.01 -0.15 -0.04 0.93 0.40 1dhsA1 ILE 207 HD13 -0.13 -0.02 -0.27 -0.04 0.88 0.41 1dhsA1 ALA 208 H 0.05 0.52 -0.18 -0.55 8.40 8.24 1dhsA1 ALA 208 HA 0.07 0.05 0.42 -0.75 4.34 4.13 1dhsA1 ALA 208 HB3 0.07 0.04 0.09 -0.04 1.41 1.57 1dhsA1 ARG 209 H 0.15 0.42 -0.23 -0.55 8.46 8.24 1dhsA1 ARG 209 HA 0.12 0.07 0.46 -0.75 4.34 4.23 1dhsA1 ARG 209 HB2 0.33 0.00 0.09 -0.04 1.90 2.27 1dhsA1 ARG 209 HB3 0.10 0.11 0.22 -0.04 1.80 2.19 1dhsA1 ARG 209 HG2 -0.10 -0.04 -0.05 -0.04 1.67 1.44 1dhsA1 ARG 209 HG3 -0.06 -0.02 -0.34 -0.04 1.67 1.21 1dhsA1 ARG 209 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.11 1dhsA1 ARG 209 HD3 0.08 -0.03 0.08 -0.04 3.22 3.30 1dhsA1 LEU 210 H 0.08 0.58 -0.00 -0.55 8.37 8.47 1dhsA1 LEU 210 HA 0.23 0.04 0.40 -0.75 4.35 4.27 1dhsA1 LEU 210 HB2 0.16 0.06 0.07 -0.04 1.64 1.89 1dhsA1 LEU 210 HB3 0.42 -0.07 -0.01 -0.04 1.64 1.94 1dhsA1 LEU 210 HG 0.01 0.27 -0.02 -0.04 1.64 1.86 1dhsA1 LEU 210 HD13 0.13 -0.05 -0.11 -0.04 0.93 0.86 1dhsA1 LEU 210 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1dhsA1 GLY 211 H 0.15 0.53 -0.35 -0.55 8.43 8.21 1dhsA1 GLY 211 HA2 0.21 -0.17 0.11 -0.51 4.01 3.65 1dhsA1 GLY 211 HA3 0.16 0.27 0.02 -0.51 4.01 3.96 1dhsA1 LYS 212 H 0.11 0.40 -0.18 -0.55 8.42 8.20 1dhsA1 LYS 212 HA 0.09 0.06 0.53 -0.75 4.32 4.25 1dhsA1 LYS 212 HB2 0.05 0.07 0.13 -0.04 1.87 2.08 1dhsA1 LYS 212 HB3 0.08 0.04 0.12 -0.04 1.79 1.99 1dhsA1 LYS 212 HG2 0.06 -0.00 -0.08 -0.04 1.46 1.40 1dhsA1 LYS 212 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 1dhsA1 LYS 212 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1dhsA1 LYS 212 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.64 1dhsA1 LYS 212 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1dhsA1 LYS 212 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 1dhsA1 GLU 213 H 0.17 0.46 -0.16 -0.55 8.60 8.52 1dhsA1 GLU 213 HA 0.13 0.04 0.35 -0.75 4.29 4.05 1dhsA1 GLU 213 HB2 0.31 0.02 0.15 -0.04 2.09 2.53 1dhsA1 GLU 213 HB3 0.09 -0.03 -0.03 -0.04 1.99 1.98 1dhsA1 GLU 213 HG2 0.04 0.21 0.06 -0.04 2.34 2.61 1dhsA1 GLU 213 HG3 -0.14 -0.12 -0.04 -0.04 2.34 2.00 1dhsA1 ILE 214 H 0.38 0.56 -0.09 -0.55 8.25 8.55 1dhsA1 ILE 214 HA 0.18 0.02 0.36 -0.75 4.18 3.98 1dhsA1 ILE 214 HB 0.05 0.04 0.08 -0.04 1.89 2.02 1dhsA1 ILE 214 HG12 -0.27 -0.11 0.03 -0.04 1.49 1.11 1dhsA1 ILE 214 HG13 -0.22 0.03 -0.02 -0.04 1.21 0.96 1dhsA1 ILE 214 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 1dhsA1 ILE 214 HD13 -0.98 0.01 -0.02 -0.04 0.88 -0.15 1dhsA1 ASN 215 H 0.14 0.28 -0.38 -0.55 8.53 8.02 1dhsA1 ASN 215 HA -0.08 -0.02 0.26 -0.75 4.76 4.17 1dhsA1 ASN 215 HB2 0.06 0.22 -0.14 -0.04 2.88 2.99 1dhsA1 ASN 215 HB3 -0.01 0.10 -0.07 -0.04 2.79 2.76 1dhsA1 ASN 215 HD21 -0.02 -0.07 0.04 -0.04 7.03 6.94 1dhsA1 ASN 215 HD22 -0.01 0.02 0.06 -0.04 7.74 7.76 1dhsA1 ASN 216 H -0.51 0.10 -0.13 -0.55 8.53 7.44 1dhsA1 ASN 216 HA -0.37 0.25 0.86 -0.75 4.76 4.74 1dhsA1 ASN 216 HB2 -0.19 0.28 -0.23 -0.04 2.88 2.70 1dhsA1 ASN 216 HB3 -0.20 -0.17 0.02 -0.04 2.79 2.40 1dhsA1 ASN 216 HD21 -0.11 0.01 0.04 -0.04 7.03 6.93 1dhsA1 ASN 216 HD22 -0.13 0.12 0.01 -0.04 7.74 7.69 1dhsA1 PRO 217 HA -0.21 0.12 0.39 -0.51 4.44 4.23 1dhsA1 PRO 217 HB2 0.33 0.04 0.02 -0.04 2.28 2.62 1dhsA1 PRO 217 HB3 0.06 0.07 0.07 -0.04 2.02 2.18 1dhsA1 PRO 217 HG2 -0.01 0.00 -0.01 -0.04 2.03 1.96 1dhsA1 PRO 217 HG3 -0.03 0.06 0.04 -0.04 2.03 2.07 1dhsA1 PRO 217 HD2 -0.21 0.14 0.23 -0.04 3.68 3.79 1dhsA1 PRO 217 HD3 -0.37 0.21 0.11 -0.04 3.65 3.56 1dhsA1 GLU 218 H -0.06 0.09 -0.46 -0.55 8.60 7.63 1dhsA1 GLU 218 HA 0.09 0.14 0.61 -0.75 4.29 4.37 1dhsA1 GLU 218 HB2 -0.05 0.02 -0.01 -0.04 2.09 2.00 1dhsA1 GLU 218 HB3 -0.03 -0.00 0.00 -0.04 1.99 1.91 1dhsA1 GLU 218 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1dhsA1 GLU 218 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.21 1dhsA1 SER 219 H -0.00 0.43 -0.22 -0.55 8.46 8.12 1dhsA1 SER 219 HA -0.03 0.12 0.64 -0.75 4.49 4.47 1dhsA1 SER 219 HB2 -0.06 0.10 -0.01 -0.04 3.95 3.94 1dhsA1 SER 219 HB3 -0.02 0.32 0.17 -0.04 3.93 4.36 1dhsA1 VAL 220 H -0.17 0.17 0.16 -0.55 8.24 7.85 1dhsA1 VAL 220 HA -0.03 0.16 0.37 -0.75 4.13 3.88 1dhsA1 VAL 220 HB -0.99 -0.07 0.10 -0.04 2.12 1.12 1dhsA1 VAL 220 HG13 -0.31 0.01 -0.20 -0.04 0.97 0.43 1dhsA1 VAL 220 HG23 -0.20 0.01 0.06 -0.04 0.95 0.78 1dhsA1 TYR 221 H -0.38 0.08 -0.09 -0.55 8.29 7.34 1dhsA1 TYR 221 HA 0.06 0.12 0.42 -0.75 4.56 4.40 1dhsA1 TYR 221 HB2 0.07 0.02 -0.02 -0.04 3.06 3.09 1dhsA1 TYR 221 HB3 0.06 0.12 0.03 -0.04 2.98 3.15 1dhsA1 TYR 221 HD2 0.06 0.06 -0.08 -0.04 7.15 7.15 1dhsA1 TYR 221 HE2 0.11 0.12 0.04 -0.04 6.85 7.07 1dhsA1 TYR 222 H 0.11 0.08 -0.49 -0.55 8.29 7.44 1dhsA1 TYR 222 HA -0.08 0.26 0.33 -0.75 4.56 4.32 1dhsA1 TYR 222 HB2 -0.16 -0.08 0.11 -0.04 3.06 2.89 1dhsA1 TYR 222 HB3 -0.29 0.14 0.10 -0.04 2.98 2.89 1dhsA1 TYR 222 HD2 -0.98 0.09 -0.05 -0.04 7.15 6.18 1dhsA1 TYR 222 HE2 -1.07 0.04 -0.09 -0.04 6.85 5.69 1dhsA1 TRP 223 H 0.08 0.29 -0.24 -0.55 7.97 7.55 1dhsA1 TRP 223 HA -0.35 0.10 0.37 -0.75 4.62 3.99 1dhsA1 TRP 223 HB2 -0.11 0.05 0.07 -0.04 3.23 3.20 1dhsA1 TRP 223 HB3 -0.16 0.07 -0.23 -0.04 3.23 2.86 1dhsA1 TRP 223 HD1 0.00 0.18 -0.06 -0.04 7.22 7.30 1dhsA1 TRP 223 HE1 0.04 0.58 0.17 -0.04 10.20 10.95 1dhsA1 TRP 223 HE3 -0.19 0.04 0.04 -0.04 7.59 7.44 1dhsA1 TRP 223 HZ2 0.05 -0.05 0.02 -0.04 7.44 7.42 1dhsA1 TRP 223 HZ3 -0.08 0.04 -0.00 -0.04 7.13 7.04 1dhsA1 TRP 223 HH2 0.02 -0.03 -0.01 -0.04 7.19 7.13 1dhsA1 ALA 224 H 0.10 0.38 -0.12 -0.55 8.40 8.20 1dhsA1 ALA 224 HA 0.04 0.09 0.28 -0.75 4.34 4.00 1dhsA1 ALA 224 HB3 0.14 0.04 -0.02 -0.04 1.41 1.52 1dhsA1 GLN 225 H -0.00 0.36 -0.40 -0.55 8.47 7.88 1dhsA1 GLN 225 HA -0.01 -0.03 0.37 -0.75 4.36 3.93 1dhsA1 GLN 225 HB2 0.03 -0.06 0.18 -0.04 2.15 2.25 1dhsA1 GLN 225 HB3 -0.10 0.18 0.12 -0.04 2.02 2.17 1dhsA1 GLN 225 HG2 -0.00 -0.08 0.01 -0.04 2.40 2.29 1dhsA1 GLN 225 HG3 0.03 0.16 0.10 -0.04 2.39 2.63 1dhsA1 GLN 225 HE21 -0.07 -0.00 -0.08 -0.04 6.97 6.78 1dhsA1 GLN 225 HE22 -0.01 -0.05 -0.09 -0.04 7.69 7.49 1dhsA1 LYS 226 H -0.30 0.41 -0.18 -0.55 8.42 7.80 1dhsA1 LYS 226 HA -0.27 -0.02 0.32 -0.75 4.32 3.59 1dhsA1 LYS 226 HB2 -0.32 0.04 0.17 -0.04 1.87 1.72 1dhsA1 LYS 226 HB3 -0.21 -0.01 -0.04 -0.04 1.79 1.49 1dhsA1 LYS 226 HG2 -0.42 -0.05 0.02 -0.04 1.46 0.97 1dhsA1 LYS 226 HG3 -1.04 0.15 0.03 -0.04 1.46 0.56 1dhsA1 LYS 226 HD2 -0.77 -0.06 -0.06 -0.04 1.69 0.76 1dhsA1 LYS 226 HD3 -1.41 -0.03 -0.09 -0.04 1.68 0.11 1dhsA1 LYS 226 HE2 -0.16 -0.01 -0.01 -0.04 2.99 2.76 1dhsA1 LYS 226 HE3 -0.13 -0.05 -0.03 -0.04 2.99 2.74 1dhsA1 ASN 227 H -0.12 0.62 -0.19 -0.55 8.53 8.28 1dhsA1 ASN 227 HA -0.24 0.13 0.73 -0.75 4.76 4.62 1dhsA1 ASN 227 HB2 -0.03 -0.01 0.03 -0.04 2.88 2.84 1dhsA1 ASN 227 HB3 -0.03 -0.01 0.15 -0.04 2.79 2.86 1dhsA1 ASN 227 HD21 0.05 0.15 0.07 -0.04 7.03 7.26 1dhsA1 ASN 227 HD22 0.01 0.12 -0.06 -0.04 7.74 7.77 1dhsA1 HIS 228 H -0.38 0.32 -0.52 -0.55 8.41 7.28 1dhsA1 HIS 228 HA 0.00 -0.05 0.26 -0.75 4.63 4.08 1dhsA1 HIS 228 HB2 0.01 0.16 0.08 -0.04 3.26 3.46 1dhsA1 HIS 228 HB3 0.01 -0.13 0.13 -0.04 3.20 3.17 1dhsA1 HIS 228 HD2 -0.01 -0.06 0.02 -0.04 6.97 6.88 1dhsA1 HIS 228 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.66 1dhsA1 ILE 229 H 0.01 0.66 -0.07 -0.55 8.25 8.30 1dhsA1 ILE 229 HA 0.03 0.34 0.84 -0.75 4.18 4.64 1dhsA1 ILE 229 HB 0.03 -0.19 0.06 -0.04 1.89 1.75 1dhsA1 ILE 229 HG12 0.01 0.16 -0.02 -0.04 1.49 1.60 1dhsA1 ILE 229 HG13 0.01 0.15 -0.35 -0.04 1.21 0.97 1dhsA1 ILE 229 HG23 0.03 0.01 -0.39 -0.04 0.93 0.54 1dhsA1 ILE 229 HD13 -0.02 -0.06 -0.05 -0.04 0.88 0.70 1dhsA1 PRO 230 HA -0.12 0.00 0.47 -0.51 4.44 4.28 1dhsA1 PRO 230 HB2 -0.48 -0.12 -0.08 -0.04 2.28 1.56 1dhsA1 PRO 230 HB3 -0.04 0.05 0.02 -0.04 2.02 2.02 1dhsA1 PRO 230 HG2 0.11 -0.13 0.17 -0.04 2.03 2.13 1dhsA1 PRO 230 HG3 0.16 0.06 0.06 -0.04 2.03 2.27 1dhsA1 PRO 230 HD2 0.03 0.48 0.42 -0.04 3.68 4.58 1dhsA1 PRO 230 HD3 0.05 0.26 0.13 -0.04 3.65 4.05 1dhsA1 VAL 231 H -0.30 0.16 0.12 -0.55 8.24 7.67 1dhsA1 VAL 231 HA -0.08 0.34 0.91 -0.75 4.13 4.54 1dhsA1 VAL 231 HB -0.14 -0.08 0.03 -0.04 2.12 1.89 1dhsA1 VAL 231 HG13 -0.09 -0.03 -0.29 -0.04 0.97 0.52 1dhsA1 VAL 231 HG23 0.14 0.05 -0.23 -0.04 0.95 0.87 1dhsA1 PHE 232 H 0.05 0.68 0.33 -0.55 8.34 8.85 1dhsA1 PHE 232 HA 0.05 0.02 0.84 -0.75 4.62 4.78 1dhsA1 PHE 232 HB2 0.15 0.05 0.10 -0.04 3.15 3.41 1dhsA1 PHE 232 HB3 0.14 -0.08 0.03 -0.04 3.06 3.11 1dhsA1 PHE 232 HD2 0.12 -0.03 -0.03 -0.04 7.28 7.29 1dhsA1 PHE 232 HE2 0.09 0.04 -0.05 -0.04 7.38 7.42 1dhsA1 PHE 232 HZ 0.08 0.10 -0.18 -0.04 7.32 7.27 1dhsA1 SER 233 H 0.12 0.10 -0.03 -0.55 8.46 8.11 1dhsA1 SER 233 HA -0.01 0.18 0.53 -0.75 4.49 4.43 1dhsA1 SER 233 HB2 -0.05 0.15 -0.36 -0.04 3.95 3.65 1dhsA1 SER 233 HB3 -0.03 -0.05 -0.01 -0.04 3.93 3.80 1dhsA1 PRO 234 HA -0.02 0.08 0.42 -0.51 4.44 4.41 1dhsA1 PRO 234 HB2 -0.17 -0.03 0.01 -0.04 2.28 2.06 1dhsA1 PRO 234 HB3 -0.14 0.10 0.08 -0.04 2.02 2.02 1dhsA1 PRO 234 HG2 -0.85 0.09 0.00 -0.04 2.03 1.24 1dhsA1 PRO 234 HG3 -0.38 0.10 0.04 -0.04 2.03 1.76 1dhsA1 PRO 234 HD2 -0.16 0.04 0.05 -0.04 3.68 3.57 1dhsA1 PRO 234 HD3 -0.08 0.18 -0.06 -0.04 3.65 3.65 1dhsA1 ALA 235 H -0.06 0.08 -0.30 -0.55 8.40 7.57 1dhsA1 ALA 235 HA -0.03 0.28 0.93 -0.75 4.34 4.76 1dhsA1 ALA 235 HB3 -0.04 0.00 0.15 -0.04 1.41 1.48 1dhsA1 LEU 236 H -0.01 0.43 -0.25 -0.55 8.37 7.99 1dhsA1 LEU 236 HA -0.01 -0.07 0.34 -0.75 4.35 3.86 1dhsA1 LEU 236 HB2 -0.01 0.21 0.12 -0.04 1.64 1.92 1dhsA1 LEU 236 HB3 -0.00 0.05 0.01 -0.04 1.64 1.66 1dhsA1 LEU 236 HG -0.00 -0.03 -0.07 -0.04 1.64 1.50 1dhsA1 LEU 236 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.85 1dhsA1 LEU 236 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 1dhsA1 THR 237 H -0.02 0.10 -0.45 -0.55 8.28 7.37 1dhsA1 THR 237 HA -0.01 0.10 0.46 -0.75 4.39 4.19 1dhsA1 THR 237 HB -0.03 0.06 0.08 -0.04 4.32 4.39 1dhsA1 THR 237 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.17 1dhsA1 ASP 238 H -0.02 0.38 -0.32 -0.55 8.40 7.89 1dhsA1 ASP 238 HA -0.04 0.20 0.54 -0.75 4.63 4.57 1dhsA1 ASP 238 HB2 -0.03 0.02 0.13 -0.04 2.71 2.79 1dhsA1 ASP 238 HB3 -0.02 -0.10 0.29 -0.04 2.70 2.82 1dhsA1 GLY 239 H -0.03 0.63 0.17 -0.55 8.43 8.65 1dhsA1 GLY 239 HA2 -0.03 0.11 0.33 -0.51 4.01 3.91 1dhsA1 GLY 239 HA3 0.01 -0.02 0.41 -0.51 4.01 3.90 1dhsA1 SER 240 H 0.05 0.16 0.11 -0.55 8.46 8.24 1dhsA1 SER 240 HA 0.04 0.14 0.45 -0.75 4.49 4.36 1dhsA1 SER 240 HB2 0.00 0.06 0.10 -0.04 3.95 4.07 1dhsA1 SER 240 HB3 0.28 -0.06 0.11 -0.04 3.93 4.22 1dhsA1 LEU 241 H 0.24 0.07 -0.08 -0.55 8.37 8.05 1dhsA1 LEU 241 HA 0.19 0.13 0.35 -0.75 4.35 4.26 1dhsA1 LEU 241 HB2 0.18 -0.10 0.09 -0.04 1.64 1.77 1dhsA1 LEU 241 HB3 0.07 0.12 -0.09 -0.04 1.64 1.71 1dhsA1 LEU 241 HG 0.34 0.02 -0.00 -0.04 1.64 1.96 1dhsA1 LEU 241 HD13 0.07 0.00 -0.06 -0.04 0.93 0.91 1dhsA1 LEU 241 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 1dhsA1 GLY 242 H 0.04 0.02 -0.43 -0.55 8.43 7.51 1dhsA1 GLY 242 HA2 -0.00 0.01 0.42 -0.51 4.01 3.93 1dhsA1 GLY 242 HA3 -0.02 0.31 0.38 -0.51 4.01 4.17 1dhsA1 ASP 243 H -0.02 0.34 -0.02 -0.55 8.40 8.15 1dhsA1 ASP 243 HA -0.24 0.02 0.39 -0.75 4.63 4.05 1dhsA1 ASP 243 HB2 0.03 0.19 0.24 -0.04 2.71 3.13 1dhsA1 ASP 243 HB3 -0.09 -0.00 -0.02 -0.04 2.70 2.55 1dhsA1 MET 244 H 0.04 0.59 -0.12 -0.55 8.47 8.43 1dhsA1 MET 244 HA 0.16 0.02 0.46 -0.75 4.52 4.41 1dhsA1 MET 244 HB2 -0.05 0.08 0.09 -0.04 2.15 2.22 1dhsA1 MET 244 HB3 -0.04 -0.00 0.00 -0.04 2.03 1.95 1dhsA1 MET 244 HG2 0.13 0.13 -0.05 -0.04 2.63 2.80 1dhsA1 MET 244 HG3 -0.16 -0.02 -0.10 -0.04 2.56 2.24 1dhsA1 MET 244 HE3 0.32 -0.01 -0.02 -0.04 2.10 2.35 1dhsA1 ILE 245 H -0.00 0.62 -0.04 -0.55 8.25 8.27 1dhsA1 ILE 245 HA -0.03 0.03 0.36 -0.75 4.18 3.79 1dhsA1 ILE 245 HB 0.01 0.04 0.18 -0.04 1.89 2.08 1dhsA1 ILE 245 HG12 -0.11 -0.00 -0.04 -0.04 1.49 1.30 1dhsA1 ILE 245 HG13 -0.06 0.16 0.01 -0.04 1.21 1.28 1dhsA1 ILE 245 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.74 1dhsA1 ILE 245 HD13 -0.05 -0.05 -0.17 -0.04 0.88 0.57 1dhsA1 PHE 246 H 0.10 0.68 -0.14 -0.55 8.34 8.43 1dhsA1 PHE 246 HA -0.03 -0.01 0.33 -0.75 4.62 4.16 1dhsA1 PHE 246 HB2 -0.13 -0.04 0.11 -0.04 3.15 3.05 1dhsA1 PHE 246 HB3 -0.36 0.19 0.24 -0.04 3.06 3.09 1dhsA1 PHE 246 HD2 -0.41 0.01 0.00 -0.04 7.28 6.84 1dhsA1 PHE 246 HE2 0.13 -0.01 -0.03 -0.04 7.38 7.42 1dhsA1 PHE 246 HZ 0.21 -0.01 -0.03 -0.04 7.32 7.45 1dhsA1 PHE 247 H -0.10 0.56 0.02 -0.55 8.34 8.27 1dhsA1 PHE 247 HA -0.09 0.02 0.41 -0.75 4.62 4.20 1dhsA1 PHE 247 HB2 0.07 0.04 0.13 -0.04 3.15 3.36 1dhsA1 PHE 247 HB3 0.00 -0.03 0.01 -0.04 3.06 3.00 1dhsA1 PHE 247 HD2 -0.01 -0.01 -0.03 -0.04 7.28 7.19 1dhsA1 PHE 247 HE2 0.17 -0.04 -0.03 -0.04 7.38 7.43 1dhsA1 PHE 247 HZ 0.11 -0.04 -0.01 -0.04 7.32 7.33 1dhsA1 HIS 248 H 0.24 0.62 -0.18 -0.55 8.41 8.54 1dhsA1 HIS 248 HA 0.05 -0.02 0.48 -0.75 4.63 4.38 1dhsA1 HIS 248 HB2 0.01 -0.02 0.11 -0.04 3.26 3.32 1dhsA1 HIS 248 HB3 -0.02 0.11 0.13 -0.04 3.20 3.38 1dhsA1 HIS 248 HD2 -0.04 -0.04 0.01 -0.04 6.97 6.85 1dhsA1 HIS 248 HE1 -0.06 0.08 -0.14 -0.04 7.75 7.58 1dhsA1 SER 249 H 0.04 0.51 -0.30 -0.55 8.46 8.17 1dhsA1 SER 249 HA -0.06 0.25 0.19 -0.75 4.49 4.12 1dhsA1 SER 249 HB2 -0.11 -0.16 0.11 -0.04 3.95 3.74 1dhsA1 SER 249 HB3 -0.03 0.10 0.10 -0.04 3.93 4.06 1dhsA1 TYR 250 H 0.08 0.36 -0.58 -0.55 8.29 7.60 1dhsA1 TYR 250 HA -0.10 0.06 0.53 -0.75 4.56 4.30 1dhsA1 TYR 250 HB2 -0.10 0.23 0.17 -0.04 3.06 3.31 1dhsA1 TYR 250 HB3 -0.09 -0.05 -0.01 -0.04 2.98 2.79 1dhsA1 TYR 250 HD2 -0.19 0.08 0.08 -0.04 7.15 7.09 1dhsA1 TYR 250 HE2 -0.81 -0.05 -0.06 -0.04 6.85 5.89 1dhsA1 LYS 251 H -0.05 0.20 -0.05 -0.55 8.42 7.96 1dhsA1 LYS 251 HA -0.04 0.10 0.68 -0.75 4.32 4.31 1dhsA1 LYS 251 HB2 -0.08 -0.03 0.11 -0.04 1.87 1.83 1dhsA1 LYS 251 HB3 -0.06 -0.06 0.09 -0.04 1.79 1.72 1dhsA1 LYS 251 HG2 -0.23 -0.01 0.13 -0.04 1.46 1.30 1dhsA1 LYS 251 HG3 -0.33 0.14 -0.12 -0.04 1.46 1.11 1dhsA1 LYS 251 HD2 -0.09 -0.01 -0.03 -0.04 1.69 1.52 1dhsA1 LYS 251 HD3 -0.07 -0.05 0.00 -0.04 1.68 1.53 1dhsA1 LYS 251 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.83 1dhsA1 LYS 251 HE3 -0.15 0.03 -0.05 -0.04 2.99 2.77 1dhsA1 ASN 252 H -0.25 0.46 -0.19 -0.55 8.53 8.00 1dhsA1 ASN 252 HA -0.11 0.19 0.85 -0.75 4.76 4.94 1dhsA1 ASN 252 HB2 -0.45 -0.10 -0.14 -0.04 2.88 2.16 1dhsA1 ASN 252 HB3 -0.48 -0.05 0.13 -0.04 2.79 2.35 1dhsA1 ASN 252 HD21 0.02 -0.00 0.01 -0.04 7.03 7.01 1dhsA1 ASN 252 HD22 -0.05 -0.06 -0.04 -0.04 7.74 7.55 1dhsA1 PRO 253 HA -0.07 -0.01 0.68 -0.51 4.44 4.53 1dhsA1 PRO 253 HB2 -0.06 -0.08 0.07 -0.04 2.28 2.17 1dhsA1 PRO 253 HB3 -0.11 0.17 0.16 -0.04 2.02 2.20 1dhsA1 PRO 253 HG2 -0.04 -0.03 0.01 -0.04 2.03 1.93 1dhsA1 PRO 253 HG3 -0.06 0.01 0.03 -0.04 2.03 1.97 1dhsA1 PRO 253 HD2 -0.06 0.11 0.05 -0.04 3.68 3.75 1dhsA1 PRO 253 HD3 -0.08 0.26 -0.33 -0.04 3.65 3.45 1dhsA1 GLY 254 H -0.02 0.11 0.13 -0.55 8.43 8.10 1dhsA1 GLY 254 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 1dhsA1 GLY 254 HA3 0.01 0.28 0.88 -0.51 4.01 4.67 1dhsA1 LEU 255 H 0.02 0.19 -0.12 -0.55 8.37 7.91 1dhsA1 LEU 255 HA 0.06 0.04 0.37 -0.75 4.35 4.07 1dhsA1 LEU 255 HB2 0.01 0.10 0.05 -0.04 1.64 1.76 1dhsA1 LEU 255 HB3 0.00 -0.04 0.04 -0.04 1.64 1.61 1dhsA1 LEU 255 HG -0.02 -0.02 -0.39 -0.04 1.64 1.17 1dhsA1 LEU 255 HD13 -0.19 0.00 -0.09 -0.04 0.93 0.61 1dhsA1 LEU 255 HD23 -0.13 -0.02 -0.12 -0.04 0.89 0.58 1dhsA1 VAL 256 H 0.12 0.20 0.21 -0.55 8.24 8.21 1dhsA1 VAL 256 HA 0.05 0.14 0.90 -0.75 4.13 4.46 1dhsA1 VAL 256 HB 0.09 0.01 0.16 -0.04 2.12 2.35 1dhsA1 VAL 256 HG13 0.06 -0.03 -0.14 -0.04 0.97 0.81 1dhsA1 VAL 256 HG23 0.04 0.10 -0.09 -0.04 0.95 0.96 1dhsA1 LEU 257 H 0.05 0.23 0.02 -0.55 8.37 8.11 1dhsA1 LEU 257 HA 0.12 0.26 0.64 -0.75 4.35 4.62 1dhsA1 LEU 257 HB2 0.03 -0.00 0.08 -0.04 1.64 1.70 1dhsA1 LEU 257 HB3 0.05 -0.07 -0.06 -0.04 1.64 1.51 1dhsA1 LEU 257 HG -0.00 0.06 -0.30 -0.04 1.64 1.36 1dhsA1 LEU 257 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.71 1dhsA1 LEU 257 HD23 0.07 0.01 -0.31 -0.04 0.89 0.62 1dhsA1 ASP 258 H 0.10 0.70 0.18 -0.55 8.40 8.83 1dhsA1 ASP 258 HA 0.05 0.11 0.84 -0.75 4.63 4.88 1dhsA1 ASP 258 HB2 0.05 0.12 0.08 -0.04 2.71 2.92 1dhsA1 ASP 258 HB3 0.07 0.13 0.15 -0.04 2.70 3.00 1dhsA1 ILE 259 H 0.04 0.23 0.24 -0.55 8.25 8.22 1dhsA1 ILE 259 HA 0.07 0.13 0.75 -0.75 4.18 4.37 1dhsA1 ILE 259 HB 0.03 -0.02 0.15 -0.04 1.89 2.01 1dhsA1 ILE 259 HG12 0.02 0.02 0.19 -0.04 1.49 1.68 1dhsA1 ILE 259 HG13 0.03 0.02 0.00 -0.04 1.21 1.22 1dhsA1 ILE 259 HG23 0.02 0.05 0.07 -0.04 0.93 1.03 1dhsA1 ILE 259 HD13 0.00 0.02 0.05 -0.04 0.88 0.91 1dhsA1 VAL 260 H 0.04 0.09 -0.00 -0.55 8.24 7.82 1dhsA1 VAL 260 HA 0.04 0.13 0.40 -0.75 4.13 3.94 1dhsA1 VAL 260 HB 0.03 -0.01 0.11 -0.04 2.12 2.22 1dhsA1 VAL 260 HG13 0.03 0.04 -0.08 -0.04 0.97 0.91 1dhsA1 VAL 260 HG23 0.03 0.01 0.07 -0.04 0.95 1.02 1dhsA1 GLU 261 H 0.05 0.15 -0.09 -0.55 8.60 8.16 1dhsA1 GLU 261 HA 0.05 0.14 0.39 -0.75 4.29 4.11 1dhsA1 GLU 261 HB2 0.04 0.06 0.08 -0.04 2.09 2.22 1dhsA1 GLU 261 HB3 0.07 -0.01 0.02 -0.04 1.99 2.03 1dhsA1 GLU 261 HG2 0.04 0.09 -0.02 -0.04 2.34 2.41 1dhsA1 GLU 261 HG3 0.08 -0.04 -0.16 -0.04 2.34 2.18 1dhsA1 ASP 262 H 0.11 0.11 -0.48 -0.55 8.40 7.58 1dhsA1 ASP 262 HA 0.27 0.07 0.37 -0.75 4.63 4.59 1dhsA1 ASP 262 HB2 0.16 0.09 0.13 -0.04 2.71 3.05 1dhsA1 ASP 262 HB3 0.28 -0.01 -0.03 -0.04 2.70 2.90 1dhsA1 LEU 263 H 0.06 0.33 -0.26 -0.55 8.37 7.95 1dhsA1 LEU 263 HA -0.01 -0.01 0.46 -0.75 4.35 4.04 1dhsA1 LEU 263 HB2 0.05 0.00 0.23 -0.04 1.64 1.88 1dhsA1 LEU 263 HB3 0.02 0.10 0.10 -0.04 1.64 1.82 1dhsA1 LEU 263 HG 0.07 -0.07 0.03 -0.04 1.64 1.63 1dhsA1 LEU 263 HD13 0.01 0.00 -0.02 -0.04 0.93 0.89 1dhsA1 LEU 263 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.84 1dhsA1 ARG 264 H 0.02 0.34 -0.15 -0.55 8.46 8.13 1dhsA1 ARG 264 HA 0.00 0.04 0.34 -0.75 4.34 3.98 1dhsA1 ARG 264 HB2 0.04 0.16 0.22 -0.04 1.90 2.28 1dhsA1 ARG 264 HB3 0.04 0.02 -0.01 -0.04 1.80 1.81 1dhsA1 ARG 264 HG2 0.02 0.00 0.02 -0.04 1.67 1.67 1dhsA1 ARG 264 HG3 0.03 0.01 0.02 -0.04 1.67 1.68 1dhsA1 ARG 264 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1dhsA1 ARG 264 HD3 0.03 -0.05 0.00 -0.04 3.22 3.16 1dhsA1 LEU 265 H 0.05 0.45 -0.06 -0.55 8.37 8.26 1dhsA1 LEU 265 HA 0.09 0.08 0.36 -0.75 4.35 4.13 1dhsA1 LEU 265 HB2 0.29 -0.06 0.15 -0.04 1.64 1.99 1dhsA1 LEU 265 HB3 0.40 0.04 -0.03 -0.04 1.64 2.01 1dhsA1 LEU 265 HG 0.13 0.11 0.03 -0.04 1.64 1.87 1dhsA1 LEU 265 HD13 0.19 -0.03 -0.06 -0.04 0.93 0.99 1dhsA1 LEU 265 HD23 0.11 0.02 -0.02 -0.04 0.89 0.95 1dhsA1 ILE 266 H -0.50 0.46 -0.08 -0.55 8.25 7.58 1dhsA1 ILE 266 HA -0.27 0.07 0.34 -0.75 4.18 3.57 1dhsA1 ILE 266 HB -1.84 -0.06 0.09 -0.04 1.89 0.04 1dhsA1 ILE 266 HG12 -0.12 0.04 -0.09 -0.04 1.49 1.28 1dhsA1 ILE 266 HG13 -0.08 0.03 -0.01 -0.04 1.21 1.10 1dhsA1 ILE 266 HG23 -0.44 0.03 0.03 -0.04 0.93 0.52 1dhsA1 ILE 266 HD13 -0.11 -0.03 -0.13 -0.04 0.88 0.57 1dhsA1 ASN 267 H -0.16 0.51 -0.18 -0.55 8.53 8.16 1dhsA1 ASN 267 HA -0.11 -0.01 0.39 -0.75 4.76 4.28 1dhsA1 ASN 267 HB2 -0.06 0.14 0.20 -0.04 2.88 3.12 1dhsA1 ASN 267 HB3 -0.06 -0.00 0.02 -0.04 2.79 2.70 1dhsA1 ASN 267 HD21 -0.07 -0.07 -0.03 -0.04 7.03 6.81 1dhsA1 ASN 267 HD22 -0.05 -0.01 -0.04 -0.04 7.74 7.60 1dhsA1 THR 268 H 0.03 0.63 -0.05 -0.55 8.28 8.34 1dhsA1 THR 268 HA 0.03 0.01 0.47 -0.75 4.39 4.15 1dhsA1 THR 268 HB 0.43 -0.02 0.04 -0.04 4.32 4.74 1dhsA1 THR 268 HG23 0.17 0.00 0.03 -0.04 1.22 1.38 1dhsA1 GLN 269 H 0.09 0.38 -0.37 -0.55 8.47 8.03 1dhsA1 GLN 269 HA 0.15 0.03 0.37 -0.75 4.36 4.16 1dhsA1 GLN 269 HB2 0.19 0.26 0.19 -0.04 2.15 2.75 1dhsA1 GLN 269 HB3 0.14 -0.07 -0.08 -0.04 2.02 1.97 1dhsA1 GLN 269 HG2 0.16 0.14 0.01 -0.04 2.40 2.68 1dhsA1 GLN 269 HG3 0.20 -0.11 -0.04 -0.04 2.39 2.41 1dhsA1 GLN 269 HE21 0.03 0.06 -0.03 -0.04 6.97 6.99 1dhsA1 GLN 269 HE22 -0.04 -0.07 -0.06 -0.04 7.69 7.48 1dhsA1 ALA 270 H 0.12 0.33 -0.24 -0.55 8.40 8.06 1dhsA1 ALA 270 HA 0.27 0.03 0.48 -0.75 4.34 4.36 1dhsA1 ALA 270 HB3 -0.06 -0.00 -0.11 -0.04 1.41 1.20 1dhsA1 ILE 271 H -0.08 0.48 0.01 -0.55 8.25 8.11 1dhsA1 ILE 271 HA -0.20 0.05 0.23 -0.75 4.18 3.51 1dhsA1 ILE 271 HB -0.45 -0.05 0.15 -0.04 1.89 1.49 1dhsA1 ILE 271 HG12 -0.19 0.16 -0.04 -0.04 1.49 1.38 1dhsA1 ILE 271 HG13 -0.14 0.11 0.03 -0.04 1.21 1.16 1dhsA1 ILE 271 HG23 -1.01 -0.01 -0.13 -0.04 0.93 -0.27 1dhsA1 ILE 271 HD13 -0.12 -0.06 -0.08 -0.04 0.88 0.58 1dhsA1 PHE 272 H -0.01 0.59 -0.25 -0.55 8.34 8.11 1dhsA1 PHE 272 HA 0.03 0.19 0.78 -0.75 4.62 4.86 1dhsA1 PHE 272 HB2 0.03 0.08 0.07 -0.04 3.15 3.30 1dhsA1 PHE 272 HB3 0.03 -0.07 0.14 -0.04 3.06 3.12 1dhsA1 PHE 272 HD2 0.02 0.07 0.00 -0.04 7.28 7.33 1dhsA1 PHE 272 HE2 0.01 -0.05 -0.02 -0.04 7.38 7.27 1dhsA1 PHE 272 HZ 0.01 -0.06 -0.03 -0.04 7.32 7.20 1dhsA1 ALA 273 H 0.06 0.39 -0.54 -0.55 8.40 7.76 1dhsA1 ALA 273 HA 0.10 -0.03 0.41 -0.75 4.34 4.07 1dhsA1 ALA 273 HB3 0.12 0.08 0.09 -0.04 1.41 1.67 1dhsA1 LYS 274 H 0.08 0.13 0.21 -0.55 8.42 8.28 1dhsA1 LYS 274 HA 0.06 0.09 0.59 -0.75 4.32 4.31 1dhsA1 LYS 274 HB2 0.06 0.08 0.12 -0.04 1.87 2.09 1dhsA1 LYS 274 HB3 0.05 -0.04 0.11 -0.04 1.79 1.87 1dhsA1 LYS 274 HG2 0.06 0.01 0.09 -0.04 1.46 1.59 1dhsA1 LYS 274 HG3 0.05 -0.02 0.01 -0.04 1.46 1.45 1dhsA1 LYS 274 HD2 0.05 -0.05 0.04 -0.04 1.69 1.68 1dhsA1 LYS 274 HD3 0.06 0.08 -0.02 -0.04 1.68 1.76 1dhsA1 LYS 274 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.97 1dhsA1 LYS 274 HE3 0.06 0.03 -0.01 -0.04 2.99 3.02 1dhsA1 CYS 275 H 0.09 0.13 0.01 -0.55 8.50 8.18 1dhsA1 CYS 275 HA 0.07 0.10 0.54 -0.75 4.58 4.54 1dhsA1 CYS 275 HB2 0.08 0.14 -0.06 -0.04 2.97 3.09 1dhsA1 CYS 275 HB3 0.10 0.37 0.09 -0.04 2.97 3.49 1dhsA1 THR 276 H 0.12 0.16 0.25 -0.55 8.28 8.27 1dhsA1 THR 276 HA 0.21 0.27 1.03 -0.75 4.39 5.14 1dhsA1 THR 276 HB 0.38 0.04 0.14 -0.04 4.32 4.84 1dhsA1 THR 276 HG23 0.24 0.02 -0.10 -0.04 1.22 1.34 1dhsA1 GLY 277 H 0.27 0.63 0.32 -0.55 8.43 9.11 1dhsA1 GLY 277 HA2 0.27 0.12 0.91 -0.51 4.01 4.80 1dhsA1 GLY 277 HA3 0.18 0.02 0.24 -0.51 4.01 3.94 1dhsA1 MET 278 H 0.08 0.49 0.18 -0.55 8.47 8.67 1dhsA1 MET 278 HA 0.14 0.23 1.14 -0.75 4.52 5.28 1dhsA1 MET 278 HB2 -0.16 -0.10 0.21 -0.04 2.15 2.06 1dhsA1 MET 278 HB3 -0.10 -0.04 -0.00 -0.04 2.03 1.85 1dhsA1 MET 278 HG2 -0.06 0.06 -0.17 -0.04 2.63 2.42 1dhsA1 MET 278 HG3 -0.02 0.09 -0.05 -0.04 2.56 2.54 1dhsA1 MET 278 HE3 -0.02 -0.02 -0.09 -0.04 2.10 1.93 1dhsA1 ILE 279 H 0.09 0.82 0.31 -0.55 8.25 8.92 1dhsA1 ILE 279 HA -0.01 0.28 1.00 -0.75 4.18 4.70 1dhsA1 ILE 279 HB 0.16 0.00 0.21 -0.04 1.89 2.22 1dhsA1 ILE 279 HG12 0.13 0.03 -0.09 -0.04 1.49 1.51 1dhsA1 ILE 279 HG13 0.16 -0.01 -0.29 -0.04 1.21 1.03 1dhsA1 ILE 279 HG23 0.22 -0.02 -0.06 -0.04 0.93 1.02 1dhsA1 ILE 279 HD13 0.38 0.00 -0.07 -0.04 0.88 1.15 1dhsA1 ILE 280 H -0.12 0.64 0.32 -0.55 8.25 8.54 1dhsA1 ILE 280 HA 0.02 0.25 1.14 -0.75 4.18 4.84 1dhsA1 ILE 280 HB 0.07 -0.01 0.09 -0.04 1.89 2.00 1dhsA1 ILE 280 HG12 0.02 0.01 -0.19 -0.04 1.49 1.28 1dhsA1 ILE 280 HG13 -0.12 -0.07 -0.48 -0.04 1.21 0.50 1dhsA1 ILE 280 HG23 0.10 -0.01 -0.27 -0.04 0.93 0.71 1dhsA1 ILE 280 HD13 -0.01 -0.00 -0.09 -0.04 0.88 0.73 1dhsA1 LEU 281 H 0.01 0.82 0.37 -0.55 8.37 9.03 1dhsA1 LEU 281 HA 0.01 0.27 1.09 -0.75 4.35 4.96 1dhsA1 LEU 281 HB2 -0.04 -0.14 0.34 -0.04 1.64 1.76 1dhsA1 LEU 281 HB3 -0.08 -0.11 0.19 -0.04 1.64 1.60 1dhsA1 LEU 281 HG -0.27 0.17 0.02 -0.04 1.64 1.52 1dhsA1 LEU 281 HD13 -1.02 -0.01 -0.01 -0.04 0.93 -0.15 1dhsA1 LEU 281 HD23 -0.25 0.01 -0.12 -0.04 0.89 0.49 1dhsA1 GLY 282 H 0.04 0.61 0.45 -0.55 8.43 8.99 1dhsA1 GLY 282 HA2 0.03 -0.11 0.49 -0.51 4.01 3.91 1dhsA1 GLY 282 HA3 0.03 -0.01 0.80 -0.51 4.01 4.32 1dhsA1 GLY 283 H 0.02 0.00 0.11 -0.55 8.43 8.01 1dhsA1 GLY 283 HA2 0.03 0.37 0.87 -0.51 4.01 4.76 1dhsA1 GLY 283 HA3 -0.00 -0.03 0.38 -0.51 4.01 3.85 1dhsA1 GLY 284 H -0.01 0.11 0.14 -0.55 8.43 8.13 1dhsA1 GLY 284 HA2 -0.02 0.10 0.34 -0.51 4.01 3.92 1dhsA1 GLY 284 HA3 -0.01 0.05 0.53 -0.51 4.01 4.07 1dhsA1 VAL 285 H -0.02 0.15 0.17 -0.55 8.24 7.98 1dhsA1 VAL 285 HA -0.00 0.13 0.32 -0.75 4.13 3.82 1dhsA1 VAL 285 HB -0.04 -0.08 0.10 -0.04 2.12 2.06 1dhsA1 VAL 285 HG13 -0.10 0.03 -0.11 -0.04 0.97 0.74 1dhsA1 VAL 285 HG23 -0.06 0.02 0.08 -0.04 0.95 0.95 1dhsA1 VAL 286 H -0.00 0.04 -0.24 -0.55 8.24 7.49 1dhsA1 VAL 286 HA 0.03 0.08 0.13 -0.75 4.13 3.62 1dhsA1 VAL 286 HB -0.01 0.07 -0.13 -0.04 2.12 2.01 1dhsA1 VAL 286 HG13 -0.03 0.04 -0.25 -0.04 0.97 0.69 1dhsA1 VAL 286 HG23 -0.07 0.02 -0.18 -0.04 0.95 0.67 1dhsA1 LYS 287 H 0.04 0.11 -0.62 -0.55 8.42 7.39 1dhsA1 LYS 287 HA 0.07 0.10 0.20 -0.75 4.32 3.94 1dhsA1 LYS 287 HB2 0.06 0.00 -0.06 -0.04 1.87 1.84 1dhsA1 LYS 287 HB3 0.04 -0.04 -0.08 -0.04 1.79 1.67 1dhsA1 LYS 287 HG2 0.09 0.03 -0.23 -0.04 1.46 1.30 1dhsA1 LYS 287 HG3 0.27 0.01 -0.06 -0.04 1.46 1.64 1dhsA1 LYS 287 HD2 -0.10 0.05 -0.08 -0.04 1.69 1.52 1dhsA1 LYS 287 HD3 0.07 0.15 0.03 -0.04 1.68 1.90 1dhsA1 LYS 287 HE2 -0.06 0.10 0.08 -0.04 2.99 3.08 1dhsA1 LYS 287 HE3 -0.01 -0.22 -0.13 -0.04 2.99 2.59 1dhsA1 HIS 288 H 0.11 0.40 -0.20 -0.55 8.41 8.17 1dhsA1 HIS 288 HA -0.08 0.08 0.26 -0.75 4.63 4.14 1dhsA1 HIS 288 HB2 -0.08 -0.07 -0.01 -0.04 3.26 3.06 1dhsA1 HIS 288 HB3 -0.04 -0.01 0.03 -0.04 3.20 3.13 1dhsA1 HIS 288 HD2 -0.25 -0.03 -0.06 -0.04 6.97 6.58 1dhsA1 HIS 288 HE1 -0.17 0.06 -0.08 -0.04 7.75 7.51 1dhsA1 HIS 289 H 0.17 0.71 -0.16 -0.55 8.41 8.59 1dhsA1 HIS 289 HA -0.02 0.02 0.29 -0.75 4.63 4.17 1dhsA1 HIS 289 HB2 0.02 0.05 0.03 -0.04 3.26 3.32 1dhsA1 HIS 289 HB3 0.00 0.05 -0.02 -0.04 3.20 3.18 1dhsA1 HIS 289 HD2 0.02 0.01 -0.11 -0.04 6.97 6.85 1dhsA1 HIS 289 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.68 1dhsA1 ILE 290 H 0.00 0.42 -0.23 -0.55 8.25 7.90 1dhsA1 ILE 290 HA -0.23 0.06 0.30 -0.75 4.18 3.55 1dhsA1 ILE 290 HB -0.05 0.07 0.04 -0.04 1.89 1.91 1dhsA1 ILE 290 HG12 0.11 -0.01 -0.12 -0.04 1.49 1.44 1dhsA1 ILE 290 HG13 0.06 0.11 0.02 -0.04 1.21 1.36 1dhsA1 ILE 290 HG23 -0.27 0.01 -0.15 -0.04 0.93 0.47 1dhsA1 ILE 290 HD13 0.10 -0.02 -0.24 -0.04 0.88 0.68 1dhsA1 ALA 291 H -0.15 0.43 -0.15 -0.55 8.40 7.98 1dhsA1 ALA 291 HA -0.17 0.08 0.38 -0.75 4.34 3.87 1dhsA1 ALA 291 HB3 -0.17 -0.00 0.02 -0.04 1.41 1.22 1dhsA1 ASN 292 H -0.32 0.50 -0.28 -0.55 8.53 7.89 1dhsA1 ASN 292 HA -0.23 0.07 0.44 -0.75 4.76 4.27 1dhsA1 ASN 292 HB2 -0.39 0.08 0.05 -0.04 2.88 2.58 1dhsA1 ASN 292 HB3 -0.21 0.03 -0.01 -0.04 2.79 2.56 1dhsA1 ASN 292 HD21 -0.00 -0.00 -0.04 -0.04 7.03 6.95 1dhsA1 ASN 292 HD22 -0.01 -0.04 -0.06 -0.04 7.74 7.58 1dhsA1 ALA 293 H -0.31 0.40 -0.22 -0.55 8.40 7.72 1dhsA1 ALA 293 HA -0.21 0.02 0.44 -0.75 4.34 3.84 1dhsA1 ALA 293 HB3 -0.34 0.05 0.02 -0.04 1.41 1.10 1dhsA1 ASN 294 H -0.30 0.37 -0.23 -0.55 8.53 7.82 1dhsA1 ASN 294 HA -0.16 0.10 0.33 -0.75 4.76 4.28 1dhsA1 ASN 294 HB2 -0.21 0.06 0.12 -0.04 2.88 2.81 1dhsA1 ASN 294 HB3 -0.12 -0.02 -0.08 -0.04 2.79 2.52 1dhsA1 ASN 294 HD21 -1.33 -0.05 -0.07 -0.04 7.03 5.53 1dhsA1 ASN 294 HD22 -0.59 0.40 0.01 -0.04 7.74 7.52 1dhsA1 LEU 295 H -0.14 0.25 -0.46 -0.55 8.37 7.48 1dhsA1 LEU 295 HA -0.03 0.21 0.25 -0.75 4.35 4.03 1dhsA1 LEU 295 HB2 -0.08 0.00 0.08 -0.04 1.64 1.60 1dhsA1 LEU 295 HB3 -0.05 0.08 -0.01 -0.04 1.64 1.61 1dhsA1 LEU 295 HG 0.06 -0.02 -0.32 -0.04 1.64 1.33 1dhsA1 LEU 295 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.88 1dhsA1 LEU 295 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 1dhsA1 MET 296 H -0.10 0.33 -0.45 -0.55 8.47 7.70 1dhsA1 MET 296 HA -0.06 -0.01 0.33 -0.75 4.52 4.02 1dhsA1 MET 296 HB2 -0.10 0.31 0.13 -0.04 2.15 2.45 1dhsA1 MET 296 HB3 -0.09 -0.07 0.08 -0.04 2.03 1.91 1dhsA1 MET 296 HG2 -0.10 0.12 0.14 -0.04 2.63 2.75 1dhsA1 MET 296 HG3 -0.09 -0.10 0.12 -0.04 2.56 2.44 1dhsA1 MET 296 HE3 -0.04 -0.02 -0.03 -0.04 2.10 1.97 1dhsA1 ARG 297 H -0.07 0.31 -0.65 -0.55 8.46 7.50 1dhsA1 ARG 297 HA -0.07 0.17 0.82 -0.75 4.34 4.50 1dhsA1 ARG 297 HB2 -0.05 0.06 0.09 -0.04 1.90 1.96 1dhsA1 ARG 297 HB3 -0.07 -0.03 -0.30 -0.04 1.80 1.36 1dhsA1 ARG 297 HG2 -0.05 0.11 -0.09 -0.04 1.67 1.59 1dhsA1 ARG 297 HG3 -0.03 0.12 -0.21 -0.04 1.67 1.51 1dhsA1 ARG 297 HD2 0.01 -0.05 -0.11 -0.04 3.22 3.03 1dhsA1 ARG 297 HD3 0.01 -0.16 -0.10 -0.04 3.22 2.93 1dhsA1 ASN 298 H -0.04 0.51 -0.24 -0.55 8.53 8.22 1dhsA1 ASN 298 HA -0.01 0.05 0.36 -0.75 4.76 4.41 1dhsA1 ASN 298 HB2 -0.02 -0.06 -0.30 -0.04 2.88 2.46 1dhsA1 ASN 298 HB3 -0.02 0.10 0.26 -0.04 2.79 3.08 1dhsA1 ASN 298 HD21 -0.01 -0.09 0.06 -0.04 7.03 6.95 1dhsA1 ASN 298 HD22 -0.01 0.01 0.08 -0.04 7.74 7.78 1dhsA1 GLY 299 H -0.04 0.43 -0.15 -0.55 8.43 8.12 1dhsA1 GLY 299 HA2 -0.03 -0.03 -0.20 -0.51 4.01 3.24 1dhsA1 GLY 299 HA3 -0.02 0.09 0.45 -0.51 4.01 4.03 1dhsA1 ALA 300 H -0.03 0.45 0.16 -0.55 8.40 8.44 1dhsA1 ALA 300 HA -0.00 0.10 0.52 -0.75 4.34 4.20 1dhsA1 ALA 300 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.35 1dhsA1 ASP 301 H 0.03 0.32 0.30 -0.55 8.40 8.50 1dhsA1 ASP 301 HA -0.18 0.09 0.66 -0.75 4.63 4.45 1dhsA1 ASP 301 HB2 -0.04 0.18 0.26 -0.04 2.71 3.07 1dhsA1 ASP 301 HB3 -0.46 -0.02 0.11 -0.04 2.70 2.29 1dhsA1 TYR 302 H 0.13 0.30 0.26 -0.55 8.29 8.43 1dhsA1 TYR 302 HA 0.02 0.15 0.81 -0.75 4.56 4.78 1dhsA1 TYR 302 HB2 0.03 -0.14 0.08 -0.04 3.06 2.98 1dhsA1 TYR 302 HB3 0.01 0.03 0.03 -0.04 2.98 3.01 1dhsA1 TYR 302 HD2 0.02 0.06 -0.06 -0.04 7.15 7.12 1dhsA1 TYR 302 HE2 0.01 0.02 -0.10 -0.04 6.85 6.73 1dhsA1 ALA 303 H 0.11 0.30 0.06 -0.55 8.40 8.33 1dhsA1 ALA 303 HA -0.07 0.19 0.88 -0.75 4.34 4.58 1dhsA1 ALA 303 HB3 -0.05 0.01 -0.09 -0.04 1.41 1.24 1dhsA1 VAL 304 H -0.17 0.88 0.41 -0.55 8.24 8.81 1dhsA1 VAL 304 HA 0.04 0.25 1.08 -0.75 4.13 4.75 1dhsA1 VAL 304 HB 0.03 -0.02 0.19 -0.04 2.12 2.28 1dhsA1 VAL 304 HG13 0.08 -0.02 -0.07 -0.04 0.97 0.92 1dhsA1 VAL 304 HG23 0.04 0.02 -0.09 -0.04 0.95 0.87 1dhsA1 TYR 305 H 0.21 0.80 0.49 -0.55 8.29 9.23 1dhsA1 TYR 305 HA 0.03 0.25 1.15 -0.75 4.56 5.23 1dhsA1 TYR 305 HB2 -0.03 -0.08 0.14 -0.04 3.06 3.06 1dhsA1 TYR 305 HB3 -0.03 -0.01 0.03 -0.04 2.98 2.93 1dhsA1 TYR 305 HD2 0.00 0.05 -0.12 -0.04 7.15 7.04 1dhsA1 TYR 305 HE2 -0.00 -0.01 -0.13 -0.04 6.85 6.66 1dhsA1 ILE 306 H 0.12 0.70 0.33 -0.55 8.25 8.84 1dhsA1 ILE 306 HA 0.09 0.29 1.02 -0.75 4.18 4.83 1dhsA1 ILE 306 HB 0.09 -0.10 0.26 -0.04 1.89 2.11 1dhsA1 ILE 306 HG12 0.17 0.09 -0.01 -0.04 1.49 1.70 1dhsA1 ILE 306 HG13 0.15 0.01 -0.38 -0.04 1.21 0.96 1dhsA1 ILE 306 HG23 0.12 -0.01 -0.06 -0.04 0.93 0.94 1dhsA1 ILE 306 HD13 0.29 -0.02 -0.11 -0.04 0.88 1.00 1dhsA1 ASN 307 H -0.02 0.55 0.26 -0.55 8.53 8.77 1dhsA1 ASN 307 HA 0.02 -0.02 0.48 -0.75 4.76 4.49 1dhsA1 ASN 307 HB2 0.01 -0.25 0.21 -0.04 2.88 2.80 1dhsA1 ASN 307 HB3 0.03 0.11 0.07 -0.04 2.79 2.95 1dhsA1 ASN 307 HD21 -0.17 0.18 -0.11 -0.04 7.03 6.89 1dhsA1 ASN 307 HD22 0.01 -0.03 -0.17 -0.04 7.74 7.51 1dhsA1 THR 308 H 0.02 0.02 0.14 -0.55 8.28 7.92 1dhsA1 THR 308 HA 0.07 0.22 0.69 -0.75 4.39 4.61 1dhsA1 THR 308 HB 0.06 0.07 0.05 -0.04 4.32 4.46 1dhsA1 THR 308 HG23 0.05 0.01 -0.22 -0.04 1.22 1.01 1dhsA1 ALA 309 H -0.01 -0.03 -0.21 -0.55 8.40 7.60 1dhsA1 ALA 309 HA 0.04 0.05 0.41 -0.75 4.34 4.08 1dhsA1 ALA 309 HB3 -0.02 0.04 -0.22 -0.04 1.41 1.16 1dhsA1 GLN 310 H 0.06 0.08 0.17 -0.55 8.47 8.23 1dhsA1 GLN 310 HA 0.20 0.27 0.85 -0.75 4.36 4.93 1dhsA1 GLN 310 HB2 0.40 -0.07 0.06 -0.04 2.15 2.50 1dhsA1 GLN 310 HB3 0.35 -0.04 0.10 -0.04 2.02 2.39 1dhsA1 GLN 310 HG2 0.19 0.04 -0.18 -0.04 2.40 2.40 1dhsA1 GLN 310 HG3 0.22 0.01 -0.01 -0.04 2.39 2.57 1dhsA1 GLN 310 HE21 0.20 -0.01 -0.03 -0.04 6.97 7.08 1dhsA1 GLN 310 HE22 0.16 0.04 -0.07 -0.04 7.69 7.78 1dhsA1 GLU 311 H 0.16 0.18 0.15 -0.55 8.60 8.54 1dhsA1 GLU 311 HA 0.00 0.09 0.30 -0.75 4.29 3.93 1dhsA1 GLU 311 HB2 0.05 0.00 0.05 -0.04 2.09 2.15 1dhsA1 GLU 311 HB3 0.08 0.08 0.13 -0.04 1.99 2.24 1dhsA1 GLU 311 HG2 0.13 -0.06 0.07 -0.04 2.34 2.44 1dhsA1 GLU 311 HG3 0.10 0.04 -0.30 -0.04 2.34 2.14 1dhsA1 PHE 312 H 0.35 0.08 -0.10 -0.55 8.34 8.12 1dhsA1 PHE 312 HA 0.02 0.12 0.25 -0.75 4.62 4.25 1dhsA1 PHE 312 HB2 0.01 0.08 0.06 -0.04 3.15 3.27 1dhsA1 PHE 312 HB3 0.01 -0.01 0.10 -0.04 3.06 3.12 1dhsA1 PHE 312 HD2 0.02 -0.02 -0.14 -0.04 7.28 7.10 1dhsA1 PHE 312 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1dhsA1 PHE 312 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1dhsA1 ASP 313 H -0.75 0.06 -0.39 -0.55 8.40 6.78 1dhsA1 ASP 313 HA -0.23 0.23 0.72 -0.75 4.63 4.60 1dhsA1 ASP 313 HB2 -0.27 0.03 0.13 -0.04 2.71 2.56 1dhsA1 ASP 313 HB3 -0.80 0.02 0.04 -0.04 2.70 1.92 1dhsA1 GLY 314 H -0.10 0.63 -0.20 -0.55 8.43 8.22 1dhsA1 GLY 314 HA2 -0.02 0.07 0.25 -0.51 4.01 3.81 1dhsA1 GLY 314 HA3 -0.03 0.10 0.38 -0.51 4.01 3.95 1dhsA1 SER 315 H -0.12 -0.01 -0.35 -0.55 8.46 7.43 1dhsA1 SER 315 HA -0.06 0.19 0.42 -0.75 4.49 4.29 1dhsA1 SER 315 HB2 -0.07 -0.10 0.06 -0.04 3.95 3.79 1dhsA1 SER 315 HB3 -0.12 0.13 -0.03 -0.04 3.93 3.87 1dhsA1 ASP 316 H -0.05 0.12 0.15 -0.55 8.40 8.07 1dhsA1 ASP 316 HA -0.03 0.23 0.37 -0.75 4.63 4.44 1dhsA1 ASP 316 HB2 -0.07 0.10 0.11 -0.04 2.71 2.81 1dhsA1 ASP 316 HB3 -0.05 -0.18 0.11 -0.04 2.70 2.54 1dhsA1 SER 317 H -0.05 0.03 0.00 -0.55 8.46 7.90 1dhsA1 SER 317 HA -0.04 0.02 0.34 -0.75 4.49 4.06 1dhsA1 SER 317 HB2 -0.04 0.05 0.04 -0.04 3.95 3.96 1dhsA1 SER 317 HB3 -0.03 0.01 -0.03 -0.04 3.93 3.84 1dhsA1 GLY 318 H -0.06 0.01 -0.57 -0.55 8.43 7.26 1dhsA1 GLY 318 HA2 -0.05 0.03 0.08 -0.51 4.01 3.57 1dhsA1 GLY 318 HA3 -0.04 0.22 -0.09 -0.51 4.01 3.58 1dhsA1 ALA 319 H -0.06 0.39 -0.55 -0.55 8.40 7.63 1dhsA1 ALA 319 HA -0.01 -0.07 0.36 -0.75 4.34 3.87 1dhsA1 ALA 319 HB3 -0.02 0.05 0.01 -0.04 1.41 1.41 1dhsA1 ARG 320 H 0.01 0.06 0.13 -0.55 8.46 8.11 1dhsA1 ARG 320 HA -0.08 0.17 0.41 -0.75 4.34 4.09 1dhsA1 ARG 320 HB2 0.04 -0.05 0.09 -0.04 1.90 1.93 1dhsA1 ARG 320 HB3 0.05 0.01 0.06 -0.04 1.80 1.88 1dhsA1 ARG 320 HG2 0.15 0.06 0.04 -0.04 1.67 1.88 1dhsA1 ARG 320 HG3 0.08 -0.03 0.10 -0.04 1.67 1.77 1dhsA1 ARG 320 HD2 0.09 0.03 0.03 -0.04 3.22 3.33 1dhsA1 ARG 320 HD3 0.13 0.01 0.03 -0.04 3.22 3.35 1dhsA1 PRO 321 HA -0.10 0.08 0.30 -0.51 4.44 4.21 1dhsA1 PRO 321 HB2 0.07 0.09 -0.07 -0.04 2.28 2.34 1dhsA1 PRO 321 HB3 0.17 0.06 -0.05 -0.04 2.02 2.17 1dhsA1 PRO 321 HG2 0.09 0.03 -0.20 -0.04 2.03 1.91 1dhsA1 PRO 321 HG3 -0.35 0.06 -0.08 -0.04 2.03 1.62 1dhsA1 PRO 321 HD2 0.00 0.10 0.12 -0.04 3.68 3.87 1dhsA1 PRO 321 HD3 -0.17 0.16 0.14 -0.04 3.65 3.74 1dhsA1 ASP 322 H 0.03 0.11 -0.35 -0.55 8.40 7.64 1dhsA1 ASP 322 HA 0.05 0.14 0.27 -0.75 4.63 4.33 1dhsA1 ASP 322 HB2 0.05 0.03 0.04 -0.04 2.71 2.78 1dhsA1 ASP 322 HB3 0.04 -0.03 -0.07 -0.04 2.70 2.60 1dhsA1 GLU 323 H 0.04 0.48 -0.44 -0.55 8.60 8.13 1dhsA1 GLU 323 HA 0.10 0.08 0.42 -0.75 4.29 4.13 1dhsA1 GLU 323 HB2 0.07 -0.10 0.04 -0.04 2.09 2.06 1dhsA1 GLU 323 HB3 0.08 0.08 -0.07 -0.04 1.99 2.03 1dhsA1 GLU 323 HG2 0.34 0.01 -0.06 -0.04 2.34 2.58 1dhsA1 GLU 323 HG3 0.14 0.00 -0.00 -0.04 2.34 2.44 1dhsA1 ALA 324 H 0.07 0.33 -0.25 -0.55 8.40 8.00 1dhsA1 ALA 324 HA 0.18 0.01 0.32 -0.75 4.34 4.09 1dhsA1 ALA 324 HB3 0.04 0.04 -0.01 -0.04 1.41 1.44 1dhsA1 VAL 325 H 0.08 0.30 -0.37 -0.55 8.24 7.71 1dhsA1 VAL 325 HA 0.06 0.14 0.35 -0.75 4.13 3.93 1dhsA1 VAL 325 HB 0.05 0.15 0.12 -0.04 2.12 2.39 1dhsA1 VAL 325 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 1dhsA1 VAL 325 HG23 0.05 0.03 -0.16 -0.04 0.95 0.83 1dhsA1 SER 326 H 0.08 0.30 -0.27 -0.55 8.46 8.03 1dhsA1 SER 326 HA -0.03 0.06 0.25 -0.75 4.49 4.02 1dhsA1 SER 326 HB2 -0.12 -0.04 0.08 -0.04 3.95 3.83 1dhsA1 SER 326 HB3 -0.02 -0.02 0.12 -0.04 3.93 3.98 1dhsA1 TRP 327 H 0.28 0.21 -0.47 -0.55 7.97 7.44 1dhsA1 TRP 327 HA -0.01 0.08 0.55 -0.75 4.62 4.48 1dhsA1 TRP 327 HB2 -0.02 0.06 0.08 -0.04 3.23 3.31 1dhsA1 TRP 327 HB3 -0.03 -0.02 -0.04 -0.04 3.23 3.10 1dhsA1 TRP 327 HD1 -0.01 0.28 -0.08 -0.04 7.22 7.37 1dhsA1 TRP 327 HE1 0.01 -0.06 -0.08 -0.04 10.20 10.03 1dhsA1 TRP 327 HE3 -0.00 0.06 0.01 -0.04 7.59 7.62 1dhsA1 TRP 327 HZ2 0.02 -0.03 -0.04 -0.04 7.44 7.34 1dhsA1 TRP 327 HZ3 0.02 0.00 -0.02 -0.04 7.13 7.09 1dhsA1 TRP 327 HH2 0.02 -0.03 -0.03 -0.04 7.19 7.11 1dhsA1 GLY 328 H 0.13 0.35 -0.19 -0.55 8.43 8.17 1dhsA1 GLY 328 HA2 0.04 0.12 0.23 -0.51 4.01 3.90 1dhsA1 GLY 328 HA3 0.06 0.13 0.63 -0.51 4.01 4.32 1dhsA1 LYS 329 H 0.13 0.30 -0.06 -0.55 8.42 8.23 1dhsA1 LYS 329 HA -0.02 0.10 0.29 -0.75 4.32 3.93 1dhsA1 LYS 329 HB2 0.03 -0.02 -0.00 -0.04 1.87 1.83 1dhsA1 LYS 329 HB3 -0.06 -0.09 -0.02 -0.04 1.79 1.57 1dhsA1 LYS 329 HG2 -0.13 0.14 -0.22 -0.04 1.46 1.21 1dhsA1 LYS 329 HG3 0.06 0.04 -0.23 -0.04 1.46 1.29 1dhsA1 LYS 329 HD2 -0.13 -0.00 -0.05 -0.04 1.69 1.47 1dhsA1 LYS 329 HD3 -0.29 -0.11 -0.14 -0.04 1.68 1.10 1dhsA1 LYS 329 HE2 -0.51 -0.03 -0.15 -0.04 2.99 2.26 1dhsA1 LYS 329 HE3 -0.26 0.10 -0.10 -0.04 2.99 2.69 1dhsA1 ILE 330 H 0.05 0.24 -0.31 -0.55 8.25 7.69 1dhsA1 ILE 330 HA 0.01 0.04 0.78 -0.75 4.18 4.25 1dhsA1 ILE 330 HB 0.06 -0.06 -0.19 -0.04 1.89 1.66 1dhsA1 ILE 330 HG12 0.07 0.06 -0.19 -0.04 1.49 1.38 1dhsA1 ILE 330 HG13 0.07 -0.12 -0.53 -0.04 1.21 0.59 1dhsA1 ILE 330 HG23 0.04 0.06 -0.21 -0.04 0.93 0.78 1dhsA1 ILE 330 HD13 0.19 0.01 -0.13 -0.04 0.88 0.91 1dhsA1 ARG 331 H -0.02 0.60 0.03 -0.55 8.46 8.52 1dhsA1 ARG 331 HA -0.01 0.20 0.52 -0.75 4.34 4.29 1dhsA1 ARG 331 HB2 -0.06 0.11 0.09 -0.04 1.90 2.00 1dhsA1 ARG 331 HB3 -0.04 -0.22 -0.03 -0.04 1.80 1.46 1dhsA1 ARG 331 HG2 -0.03 0.00 -0.01 -0.04 1.67 1.60 1dhsA1 ARG 331 HG3 -0.03 0.10 -0.24 -0.04 1.67 1.46 1dhsA1 ARG 331 HD2 -0.03 0.14 -0.13 -0.04 3.22 3.15 1dhsA1 ARG 331 HD3 -0.07 -0.05 -0.24 -0.04 3.22 2.82 1dhsA1 VAL 332 H -0.01 0.21 0.20 -0.55 8.24 8.10 1dhsA1 VAL 332 HA 0.01 0.06 0.36 -0.75 4.13 3.80 1dhsA1 VAL 332 HB -0.01 -0.01 0.15 -0.04 2.12 2.21 1dhsA1 VAL 332 HG13 -0.00 -0.00 -0.08 -0.04 0.97 0.84 1dhsA1 VAL 332 HG23 0.00 0.01 0.07 -0.04 0.95 0.99 1dhsA1 ASP 333 H -0.02 0.03 -0.30 -0.55 8.40 7.56 1dhsA1 ASP 333 HA -0.01 0.13 0.61 -0.75 4.63 4.60 1dhsA1 ASP 333 HB2 -0.03 0.01 0.09 -0.04 2.71 2.74 1dhsA1 ASP 333 HB3 -0.02 -0.04 0.04 -0.04 2.70 2.64 1dhsA1 ALA 334 H -0.03 0.38 -0.47 -0.55 8.40 7.73 1dhsA1 ALA 334 HA -0.10 0.12 0.57 -0.75 4.34 4.18 1dhsA1 ALA 334 HB3 -0.05 -0.01 -0.01 -0.04 1.41 1.30 1dhsA1 GLN 335 H -0.01 0.13 0.03 -0.55 8.47 8.08 1dhsA1 GLN 335 HA 0.03 0.20 0.80 -0.75 4.36 4.64 1dhsA1 GLN 335 HB2 0.05 -0.05 0.18 -0.04 2.15 2.29 1dhsA1 GLN 335 HB3 0.05 -0.03 0.11 -0.04 2.02 2.10 1dhsA1 GLN 335 HG2 0.02 0.04 -0.08 -0.04 2.40 2.33 1dhsA1 GLN 335 HG3 0.01 0.09 -0.39 -0.04 2.39 2.05 1dhsA1 GLN 335 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 1dhsA1 GLN 335 HE22 0.03 0.02 0.00 -0.04 7.69 7.71 1dhsA1 PRO 336 HA 0.11 0.23 0.58 -0.51 4.44 4.84 1dhsA1 PRO 336 HB2 0.21 -0.08 -0.07 -0.04 2.28 2.30 1dhsA1 PRO 336 HB3 0.14 0.00 -0.01 -0.04 2.02 2.11 1dhsA1 PRO 336 HG2 0.09 -0.05 -0.07 -0.04 2.03 1.96 1dhsA1 PRO 336 HG3 0.09 0.02 -0.16 -0.04 2.03 1.93 1dhsA1 PRO 336 HD2 0.05 0.21 -0.05 -0.04 3.68 3.85 1dhsA1 PRO 336 HD3 0.05 0.15 -0.30 -0.04 3.65 3.51 1dhsA1 VAL 337 H 0.14 0.58 0.40 -0.55 8.24 8.82 1dhsA1 VAL 337 HA 0.12 0.15 0.92 -0.75 4.13 4.56 1dhsA1 VAL 337 HB 0.08 -0.08 0.20 -0.04 2.12 2.29 1dhsA1 VAL 337 HG13 0.09 -0.03 -0.09 -0.04 0.97 0.89 1dhsA1 VAL 337 HG23 0.07 0.07 -0.20 -0.04 0.95 0.84 1dhsA1 LYS 338 H 0.13 0.23 0.14 -0.55 8.42 8.37 1dhsA1 LYS 338 HA 0.15 0.25 1.15 -0.75 4.32 5.12 1dhsA1 LYS 338 HB2 -0.05 -0.00 -0.02 -0.04 1.87 1.77 1dhsA1 LYS 338 HB3 0.00 -0.02 0.11 -0.04 1.79 1.84 1dhsA1 LYS 338 HG2 -0.44 -0.03 -0.52 -0.04 1.46 0.42 1dhsA1 LYS 338 HG3 -0.16 -0.05 -0.11 -0.04 1.46 1.10 1dhsA1 LYS 338 HD2 -0.36 0.05 -0.12 -0.04 1.69 1.21 1dhsA1 LYS 338 HD3 -0.73 -0.05 -0.10 -0.04 1.68 0.76 1dhsA1 LYS 338 HE2 -1.07 0.03 -0.13 -0.04 2.99 1.77 1dhsA1 LYS 338 HE3 -0.35 -0.14 -0.13 -0.04 2.99 2.33 1dhsA1 VAL 339 H 0.10 0.75 0.34 -0.55 8.24 8.88 1dhsA1 VAL 339 HA 0.20 0.13 0.84 -0.75 4.13 4.55 1dhsA1 VAL 339 HB 0.15 -0.07 0.22 -0.04 2.12 2.38 1dhsA1 VAL 339 HG13 0.18 -0.01 -0.22 -0.04 0.97 0.87 1dhsA1 VAL 339 HG23 0.18 0.02 -0.21 -0.04 0.95 0.90 1dhsA1 TYR 340 H 0.45 0.18 0.08 -0.55 8.29 8.44 1dhsA1 TYR 340 HA 0.06 0.37 0.75 -0.75 4.56 4.97 1dhsA1 TYR 340 HB2 0.05 -0.07 0.24 -0.04 3.06 3.24 1dhsA1 TYR 340 HB3 0.04 0.00 0.10 -0.04 2.98 3.07 1dhsA1 TYR 340 HD2 0.05 0.01 0.01 -0.04 7.15 7.17 1dhsA1 TYR 340 HE2 0.04 0.00 0.02 -0.04 6.85 6.88 1dhsA1 ALA 341 H 0.08 0.40 0.03 -0.55 8.40 8.37 1dhsA1 ALA 341 HA 0.08 0.09 0.40 -0.75 4.34 4.15 1dhsA1 ALA 341 HB3 0.07 0.04 -0.19 -0.04 1.41 1.29 1dhsA1 ASP 342 H 0.05 0.23 0.10 -0.55 8.40 8.23 1dhsA1 ASP 342 HA 0.06 0.03 0.53 -0.75 4.63 4.49 1dhsA1 ASP 342 HB2 0.05 0.10 0.13 -0.04 2.71 2.95 1dhsA1 ASP 342 HB3 0.05 0.06 0.21 -0.04 2.70 2.97 1dhsA1 ALA 343 H 0.06 0.20 0.20 -0.55 8.40 8.32 1dhsA1 ALA 343 HA 0.12 0.06 0.41 -0.75 4.34 4.18 1dhsA1 ALA 343 HB3 0.05 0.06 0.15 -0.04 1.41 1.62 1dhsA1 SER 344 H 0.07 0.04 -0.41 -0.55 8.46 7.60 1dhsA1 SER 344 HA 0.08 0.11 0.49 -0.75 4.49 4.41 1dhsA1 SER 344 HB2 0.04 0.06 0.07 -0.04 3.95 4.08 1dhsA1 SER 344 HB3 0.05 -0.05 0.06 -0.04 3.93 3.95 1dhsA1 LEU 345 H 0.06 0.23 -0.19 -0.55 8.37 7.92 1dhsA1 LEU 345 HA 0.02 0.20 0.64 -0.75 4.35 4.46 1dhsA1 LEU 345 HB2 0.03 -0.11 0.07 -0.04 1.64 1.59 1dhsA1 LEU 345 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 1dhsA1 LEU 345 HG -0.02 0.03 -0.02 -0.04 1.64 1.59 1dhsA1 LEU 345 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1dhsA1 LEU 345 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1dhsA1 VAL 346 H 0.08 0.08 -0.05 -0.55 8.24 7.79 1dhsA1 VAL 346 HA -0.00 0.24 0.71 -0.75 4.13 4.32 1dhsA1 VAL 346 HB 0.14 -0.06 -0.04 -0.04 2.12 2.13 1dhsA1 VAL 346 HG13 0.31 0.02 -0.15 -0.04 0.97 1.11 1dhsA1 VAL 346 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 1dhsA1 PHE 347 H 0.26 0.45 0.10 -0.55 8.34 8.59 1dhsA1 PHE 347 HA 0.12 0.02 0.29 -0.75 4.62 4.30 1dhsA1 PHE 347 HB2 0.06 -0.08 0.18 -0.04 3.15 3.26 1dhsA1 PHE 347 HB3 0.03 0.07 0.09 -0.04 3.06 3.20 1dhsA1 PHE 347 HD2 0.03 -0.02 -0.05 -0.04 7.28 7.20 1dhsA1 PHE 347 HE2 0.01 0.04 -0.14 -0.04 7.38 7.25 1dhsA1 PHE 347 HZ -0.06 0.08 -0.09 -0.04 7.32 7.21 1dhsA1 PRO 348 HA -0.17 0.07 0.45 -0.51 4.44 4.28 1dhsA1 PRO 348 HB2 -0.02 0.09 -0.10 -0.04 2.28 2.20 1dhsA1 PRO 348 HB3 -0.06 0.05 0.02 -0.04 2.02 1.99 1dhsA1 PRO 348 HG2 0.02 0.15 -0.02 -0.04 2.03 2.14 1dhsA1 PRO 348 HG3 0.02 -0.03 -0.02 -0.04 2.03 1.96 1dhsA1 PRO 348 HD2 0.07 0.15 -0.55 -0.04 3.68 3.32 1dhsA1 PRO 348 HD3 0.17 0.09 -0.02 -0.04 3.65 3.85 1dhsA1 LEU 349 H 0.05 0.32 -0.35 -0.55 8.37 7.84 1dhsA1 LEU 349 HA 0.05 0.07 0.51 -0.75 4.35 4.24 1dhsA1 LEU 349 HB2 0.04 0.09 0.11 -0.04 1.64 1.84 1dhsA1 LEU 349 HB3 0.08 -0.02 0.01 -0.04 1.64 1.67 1dhsA1 LEU 349 HG -0.03 0.10 0.08 -0.04 1.64 1.75 1dhsA1 LEU 349 HD13 -0.26 -0.03 0.01 -0.04 0.93 0.60 1dhsA1 LEU 349 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 1dhsA1 LEU 350 H 0.24 0.51 -0.05 -0.55 8.37 8.53 1dhsA1 LEU 350 HA 0.10 0.07 0.34 -0.75 4.35 4.10 1dhsA1 LEU 350 HB2 0.28 -0.03 0.01 -0.04 1.64 1.85 1dhsA1 LEU 350 HB3 0.10 0.06 0.11 -0.04 1.64 1.87 1dhsA1 LEU 350 HG 0.07 0.00 -0.28 -0.04 1.64 1.39 1dhsA1 LEU 350 HD13 -0.11 0.01 -0.13 -0.04 0.93 0.67 1dhsA1 LEU 350 HD23 0.31 -0.01 -0.10 -0.04 0.89 1.05 1dhsA1 VAL 351 H -0.21 0.52 -0.21 -0.55 8.24 7.79 1dhsA1 VAL 351 HA 0.06 -0.04 0.36 -0.75 4.13 3.75 1dhsA1 VAL 351 HB -0.28 0.06 0.10 -0.04 2.12 1.96 1dhsA1 VAL 351 HG13 -0.07 0.00 -0.11 -0.04 0.97 0.75 1dhsA1 VAL 351 HG23 -0.82 0.03 -0.03 -0.04 0.95 0.09 1dhsA1 ALA 352 H -0.04 0.42 -0.31 -0.55 8.40 7.92 1dhsA1 ALA 352 HA -0.05 -0.00 0.36 -0.75 4.34 3.89 1dhsA1 ALA 352 HB3 -0.01 0.05 0.11 -0.04 1.41 1.51 1dhsA1 GLU 353 H 0.05 0.41 -0.34 -0.55 8.60 8.17 1dhsA1 GLU 353 HA 0.02 0.12 0.63 -0.75 4.29 4.30 1dhsA1 GLU 353 HB2 0.03 0.06 0.01 -0.04 2.09 2.14 1dhsA1 GLU 353 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 1dhsA1 GLU 353 HG2 0.17 0.16 -0.01 -0.04 2.34 2.62 1dhsA1 GLU 353 HG3 0.20 -0.05 -0.05 -0.04 2.34 2.40 1dhsA1 THR 354 H 0.02 0.19 -0.41 -0.55 8.28 7.53 1dhsA1 THR 354 HA -0.08 0.27 1.00 -0.75 4.39 4.83 1dhsA1 THR 354 HB -0.29 0.02 -0.04 -0.04 4.32 3.97 1dhsA1 THR 354 HG23 -0.09 0.03 -0.09 -0.04 1.22 1.03 1dhsA1 PHE 355 H 0.14 0.12 0.13 -0.55 8.34 8.18 1dhsA1 PHE 355 HA 0.17 0.11 0.29 -0.75 4.62 4.43 1dhsA1 PHE 355 HB2 0.02 -0.05 0.13 -0.04 3.15 3.20 1dhsA1 PHE 355 HB3 -0.01 0.07 -0.06 -0.04 3.06 3.01 1dhsA1 PHE 355 HD2 -0.11 -0.00 0.00 -0.04 7.28 7.13 1dhsA1 PHE 355 HE2 0.06 0.14 -0.05 -0.04 7.38 7.49 1dhsA1 PHE 355 HZ 0.06 -0.01 -0.08 -0.04 7.32 7.25 1dhsA1 ALA 356 H 0.16 0.56 -0.05 -0.55 8.40 8.52 1dhsA1 ALA 356 HA 0.16 0.05 0.43 -0.75 4.34 4.23 1dhsA1 ALA 356 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 1dhsA1 GLN 357 H 0.05 0.25 -0.53 -0.55 8.47 7.70 1dhsA1 GLN 357 HA 0.02 0.05 0.55 -0.75 4.36 4.22 1dhsA1 GLN 357 HB2 0.00 0.23 -0.09 -0.04 2.15 2.25 1dhsA1 GLN 357 HB3 -0.00 -0.07 0.01 -0.04 2.02 1.92 1dhsA1 GLN 357 HG2 0.01 0.21 -0.00 -0.04 2.40 2.58 1dhsA1 GLN 357 HG3 -0.00 0.01 0.00 -0.04 2.39 2.36 1dhsA1 GLN 357 HE21 -0.01 -0.11 -0.02 -0.04 6.97 6.79 1dhsA1 GLN 357 HE22 -0.01 0.27 -0.01 -0.04 7.69 7.90 1dhsA1 LYS 358 H 0.11 0.33 -0.34 -0.55 8.42 7.97 1dhsA1 LYS 358 HA 0.02 0.13 0.77 -0.75 4.32 4.49 1dhsA1 LYS 358 HB2 0.26 0.09 0.01 -0.04 1.87 2.18 1dhsA1 LYS 358 HB3 -0.08 -0.06 0.11 -0.04 1.79 1.72 1dhsA1 LYS 358 HG2 -0.00 0.32 -0.06 -0.04 1.46 1.68 1dhsA1 LYS 358 HG3 -0.07 -0.05 -0.09 -0.04 1.46 1.21 1dhsA1 LYS 358 HD2 -0.09 -0.01 -0.05 -0.04 1.69 1.50 1dhsA1 LYS 358 HD3 -0.03 0.02 -0.28 -0.04 1.68 1.34 1dhsA1 LYS 358 HE2 -0.06 -0.02 -0.05 -0.04 2.99 2.82 1dhsA1 LYS 358 HE3 -0.06 0.06 -0.05 -0.04 2.99 2.90 1dhsA1 MET 359 H 0.10 0.28 -0.38 -0.55 8.47 7.93 1dhsA1 MET 359 HA 0.16 0.11 0.37 -0.75 4.52 4.41 1dhsA1 MET 359 HB2 0.05 0.08 0.11 -0.04 2.15 2.34 1dhsA1 MET 359 HB3 0.03 -0.05 0.08 -0.04 2.03 2.06 1dhsA1 MET 359 HG2 -0.05 -0.01 -0.03 -0.04 2.63 2.50 1dhsA1 MET 359 HG3 -0.01 -0.02 -0.29 -0.04 2.56 2.20 1dhsA1 MET 359 HE3 -0.58 -0.00 -0.03 -0.04 2.10 1.45 1dhsA1 ASP 360 H 0.04 0.16 -0.16 -0.55 8.40 7.89 1dhsA1 ASP 360 HA 0.04 0.06 0.36 -0.75 4.63 4.34 1dhsA1 ASP 360 HB2 0.00 0.01 -0.05 -0.04 2.71 2.64 1dhsA1 ASP 360 HB3 0.01 0.01 0.06 -0.04 2.70 2.75 1dhsA1 ALA 361 H 0.01 0.17 -0.41 -0.55 8.40 7.62 1dhsA1 ALA 361 HA -0.04 0.03 0.48 -0.75 4.34 4.06 1dhsA1 ALA 361 HB3 -0.16 0.05 0.08 -0.04 1.41 1.34 1dhsA1 PHE 362 H 0.13 0.45 -0.07 -0.55 8.34 8.29 1dhsA1 PHE 362 HA 0.03 0.08 0.46 -0.75 4.62 4.43 1dhsA1 PHE 362 HB2 -0.02 0.05 0.17 -0.04 3.15 3.31 1dhsA1 PHE 362 HB3 -0.00 0.10 -0.06 -0.04 3.06 3.06 1dhsA1 PHE 362 HD2 0.03 0.08 -0.11 -0.04 7.28 7.23 1dhsA1 PHE 362 HE2 0.07 -0.02 -0.01 -0.04 7.38 7.38 1dhsA1 PHE 362 HZ 0.11 -0.06 0.00 -0.04 7.32 7.33 1dhsA1 MET 363 H 0.14 0.54 -0.04 -0.55 8.47 8.56 1dhsA1 MET 363 HA 0.08 0.09 0.32 -0.75 4.52 4.26 1dhsA1 MET 363 HB2 0.07 0.02 0.02 -0.04 2.15 2.22 1dhsA1 MET 363 HB3 0.05 -0.02 -0.20 -0.04 2.03 1.82 1dhsA1 MET 363 HG2 0.05 0.02 -0.03 -0.04 2.63 2.63 1dhsA1 MET 363 HG3 0.05 0.15 -0.03 -0.04 2.56 2.69 1dhsA1 MET 363 HE3 0.03 0.03 -0.01 -0.04 2.10 2.11 1dhsA1 HIS 364 H 0.14 0.45 -0.42 -0.55 8.41 8.04 1dhsA1 HIS 364 HA 0.00 -0.02 0.37 -0.75 4.63 4.23 1dhsA1 HIS 364 HB2 -0.02 -0.02 0.15 -0.04 3.26 3.33 1dhsA1 HIS 364 HB3 -0.04 0.26 0.19 -0.04 3.20 3.57 1dhsA1 HIS 364 HD2 -0.04 0.09 -0.06 -0.04 6.97 6.91 1dhsA1 HIS 364 HE1 -0.01 -0.06 0.01 -0.04 7.75 7.64 1dhsA1 GLU 365 H 0.05 0.43 -0.15 -0.55 8.60 8.38 1dhsA1 GLU 365 HA -0.13 0.03 0.52 -0.75 4.29 3.96 1dhsA1 GLU 365 HB2 0.01 0.11 0.17 -0.04 2.09 2.33 1dhsA1 GLU 365 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 1dhsA1 GLU 365 HG2 -0.02 -0.00 0.09 -0.04 2.34 2.37 1dhsA1 GLU 365 HG3 -0.01 -0.03 0.11 -0.04 2.34 2.37 1dhsA1 LYS 366 H 0.00 0.30 -0.63 -0.55 8.42 7.54 1dhsA1 LYS 366 HA 0.01 0.14 0.76 -0.75 4.32 4.47 1dhsA1 LYS 366 HB2 0.04 0.02 0.07 -0.04 1.87 1.96 1dhsA1 LYS 366 HB3 0.03 -0.07 0.13 -0.04 1.79 1.84 1dhsA1 LYS 366 HG2 0.05 0.01 -0.06 -0.04 1.46 1.43 1dhsA1 LYS 366 HG3 0.09 0.22 -0.07 -0.04 1.46 1.65 1dhsA1 LYS 366 HD2 0.06 -0.10 -0.07 -0.04 1.69 1.55 1dhsA1 LYS 366 HD3 0.04 -0.05 -0.04 -0.04 1.68 1.60 1dhsA1 LYS 366 HE2 0.03 -0.07 -0.16 -0.04 2.99 2.74 1dhsA1 LYS 366 HE3 0.06 0.04 -0.13 -0.04 2.99 2.91 1dhsA1 ASN 367 H -0.11 0.43 -0.39 -0.55 8.53 7.91 1dhsA1 ASN 367 HA -0.12 0.09 0.36 -0.75 4.76 4.34 1dhsA1 ASN 367 HB2 -0.02 0.10 0.14 -0.04 2.88 3.06 1dhsA1 ASN 367 HB3 -0.04 -0.11 0.16 -0.04 2.79 2.76 1dhsA1 ASN 367 HD21 -0.02 0.02 -0.14 -0.04 7.03 6.84 1dhsA1 ASN 367 HD22 -0.01 0.16 -0.38 -0.04 7.74 7.46 1dhsA1 GLU 368 H -0.00 0.61 -0.12 -0.55 8.60 8.54 1dhsA1 GLU 368 HA 0.02 0.18 0.86 -0.75 4.29 4.59 1dhsA1 GLU 368 HB2 0.04 -0.04 -0.03 -0.04 2.09 2.02 1dhsA1 GLU 368 HB3 0.03 -0.10 0.13 -0.04 1.99 2.01 1dhsA1 GLU 368 HG2 0.03 -0.07 -0.06 -0.04 2.34 2.19 1dhsA1 GLU 368 HG3 0.02 0.25 -0.46 -0.04 2.34 2.11 1dhsA1 ASP 369 H 0.04 0.39 -0.25 -0.55 8.40 8.03 1dhsA1 ASP 369 HA 0.05 0.10 0.23 -0.75 4.63 4.25 1dhsA1 ASP 369 HB2 0.05 0.19 -0.43 -0.04 2.71 2.48 1dhsA1 ASP 369 HB3 0.09 0.06 -0.15 -0.04 2.70 2.66