============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 6 1.000 55.460-126.547 -37.310 -99.200 -91.000 TYR 8 0.840 51.994-122.639 -27.858 -99.200 -91.000 PHE 15 1.000 41.401-108.705 -36.079 -99.200 -91.000 HIS 39 0.900 40.698-115.417 -46.777 -99.200 -91.000 TYR 45 0.840 41.255-111.939 -48.011 -99.200 -91.000 TYR 48 0.840 43.300-102.844 -53.475 -99.200 -91.000 HIS 56 0.900 36.039-104.320 -45.149 -99.200 -91.000 TYR 58 0.840 35.254-114.189 -45.871 -99.200 -91.000 HIS 61 0.900 34.462-107.994 -40.921 -99.200 -91.000 PHE 63 1.000 40.206-102.049 -33.970 -99.200 -91.000 HIS 64 0.900 33.393-101.173 -32.420 -99.200 -91.000 PHE 71 1.000 44.327 -96.902 -32.084 -99.200 -91.000 TYR 73 0.840 48.890-107.136 -30.628 -99.200 -91.000 PHE 77 1.000 51.442-106.374 -34.883 -99.200 -91.000 TRP 80 1.040 45.865 -97.305 -36.136 -99.200 -91.000 TRP6 80 1.020 44.378 -99.135 -36.113 -99.200 -91.000 TYR 83 0.840 34.217 -95.050 -41.374 -99.200 -91.000 HIS 85 0.900 29.715 -98.135 -40.404 -99.200 -91.000 TYR 109 0.840 6.958 -91.694 -33.667 -99.200 -91.000 PHE 116 1.000 17.666 -80.681 -21.329 -99.200 -91.000 PHE 121 1.000 8.020 -90.154 -27.768 -99.200 -91.000 PHE 122 1.000 13.242 -92.497 -26.578 -99.200 -91.000 TYR 148 0.840 10.235-105.295 -30.213 -99.200 -91.000 PHE 151 1.000 13.910 -96.927 -36.145 -99.200 -91.000 PHE 152 1.000 16.340-102.038 -31.707 -99.200 -91.000 TYR 155 0.840 19.047-105.768 -38.801 -99.200 -91.000 TRP 160 1.040 19.801-112.487 -34.529 -99.200 -91.000 TRP6 160 1.020 21.957-113.256 -33.964 -99.200 -91.000 TYR 185 0.840 25.614 -99.549 -35.561 -99.200 -91.000 PHE 186 1.000 30.695 -99.394 -34.246 -99.200 -91.000 TYR 190 0.840 42.089 -95.182 -27.961 -99.200 -91.000 HIS 196 0.900 48.562 -98.193 -46.844 -99.200 -91.000 TYR 198 0.840 40.022-104.746 -40.897 -99.200 -91.000 PHE 202 1.000 44.229-110.212 -39.614 -99.200 -91.000 TYR 219 0.840 41.403-129.310 -36.335 -99.200 -91.000 PHE 225 1.000 50.078-135.458 -42.483 -99.200 -91.000 PHE 228 1.000 49.293-130.751 -32.829 -99.200 -91.000 HIS 230 0.900 48.428-125.988 -25.404 -99.200 -91.000 TYR 233 0.840 38.774-125.582 -33.076 -99.200 -91.000 PHE 240 1.000 39.260-129.644 -30.571 -99.200 -91.000 PHE 241 1.000 35.672-130.792 -27.410 -99.200 -91.000 PHE 243 1.000 29.670-130.915 -35.880 -99.200 -91.000 TYR 245 0.840 28.320-133.420 -24.801 -99.200 -91.000 TYR 250 0.840 28.915-121.875 -33.973 -99.200 -91.000 PHE 255 1.000 29.055-112.156 -46.299 -99.200 -91.000 HIS 257 0.900 31.260-108.777 -51.800 -99.200 -91.000 HIS 260 0.900 25.775-100.631 -58.181 -99.200 -91.000 TYR 273 0.840 17.444-101.169 -47.315 -99.200 -91.000 TYR 277 0.840 14.360-103.860 -50.729 -99.200 -91.000 TYR 279 0.840 18.624-105.952 -49.894 -99.200 -91.000 PHE 285 1.000 32.950-103.465 -48.867 -99.200 -91.000 HIS 287 0.900 29.859 -93.832 -48.204 -99.200 -91.000 HIS 293 0.900 37.714 -97.513 -58.663 -99.200 -91.000 HIS 294 0.900 36.547 -95.662 -62.894 -99.200 -91.000 TYR 300 0.840 22.732-104.794 -52.330 -99.200 -91.000 TYR 302 0.840 20.608-111.274 -50.208 -99.200 -91.000 TYR 310 0.840 30.179-116.018 -42.211 -99.200 -91.000 TYR 311 0.840 26.350-112.471 -37.421 -99.200 -91.000 TYR 322 0.840 30.525-122.536 -24.963 -99.200 -91.000 TYR 325 0.840 29.592-129.488 -28.239 -99.200 -91.000 PHE 337 1.000 38.656-125.921 -27.245 -99.200 -91.000 TYR 344 0.840 27.285-120.563 -29.275 -99.200 -91.000 TYR 346 0.840 26.632-110.618 -31.794 -99.200 -91.000 TYR 347 0.840 34.191-111.734 -26.571 -99.200 -91.000 PHE 360 1.000 52.104-114.201 -25.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hdyA1 GLN 25 HA -0.01 -0.10 0.20 -0.75 4.36 3.70 3hdyA1 GLN 25 HB2 -0.01 -0.05 0.05 -0.04 2.15 2.09 3hdyA1 GLN 25 HB3 -0.01 -0.02 -0.00 -0.04 2.02 1.95 3hdyA1 GLN 25 HG2 -0.01 0.27 -0.17 -0.04 2.40 2.45 3hdyA1 GLN 25 HG3 -0.02 -0.09 0.03 -0.04 2.39 2.28 3hdyA1 GLN 25 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 3hdyA1 GLN 25 HE22 -0.02 0.08 -0.07 -0.04 7.69 7.64 3hdyA1 GLU 26 H -0.01 0.04 0.05 -0.55 8.60 8.13 3hdyA1 GLU 26 HA -0.00 0.10 0.45 -0.75 4.29 4.09 3hdyA1 GLU 26 HB2 -0.02 0.07 0.07 -0.04 2.09 2.17 3hdyA1 GLU 26 HB3 -0.00 -0.17 0.18 -0.04 1.99 1.95 3hdyA1 GLU 26 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.25 3hdyA1 GLU 26 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 3hdyA1 SER 27 H 0.00 0.05 0.11 -0.55 8.46 8.07 3hdyA1 SER 27 HA -0.01 0.05 0.30 -0.75 4.49 4.08 3hdyA1 SER 27 HB2 0.00 0.01 0.12 -0.04 3.95 4.05 3hdyA1 SER 27 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 3hdyA1 LYS 28 H -0.02 0.03 0.15 -0.55 8.42 8.03 3hdyA1 LYS 28 HA -0.02 0.19 0.62 -0.75 4.32 4.35 3hdyA1 LYS 28 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 3hdyA1 LYS 28 HB3 -0.02 -0.04 0.08 -0.04 1.79 1.77 3hdyA1 LYS 28 HG2 -0.01 0.07 -0.17 -0.04 1.46 1.32 3hdyA1 LYS 28 HG3 -0.01 0.01 -0.00 -0.04 1.46 1.42 3hdyA1 LYS 28 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 3hdyA1 LYS 28 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 3hdyA1 LYS 28 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3hdyA1 LYS 28 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 3hdyA1 GLY 29 H -0.04 -0.09 0.02 -0.55 8.43 7.78 3hdyA1 GLY 29 HA2 -0.13 -0.05 0.24 -0.51 4.01 3.57 3hdyA1 GLY 29 HA3 0.03 0.17 0.14 -0.51 4.01 3.84 3hdyA1 PHE 30 H 0.22 0.42 0.18 -0.55 8.34 8.62 3hdyA1 PHE 30 HA 0.07 -0.01 0.46 -0.75 4.62 4.39 3hdyA1 PHE 30 HB2 0.13 0.05 0.06 -0.04 3.15 3.35 3hdyA1 PHE 30 HB3 0.09 0.05 -0.03 -0.04 3.06 3.13 3hdyA1 PHE 30 HD2 0.08 0.12 -0.20 -0.04 7.28 7.23 3hdyA1 PHE 30 HE2 0.04 0.02 -0.08 -0.04 7.38 7.32 3hdyA1 PHE 30 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 3hdyA1 ASP 31 H 0.19 0.22 0.34 -0.55 8.40 8.59 3hdyA1 ASP 31 HA 0.00 0.07 0.56 -0.75 4.63 4.51 3hdyA1 ASP 31 HB2 0.22 0.03 0.19 -0.04 2.71 3.10 3hdyA1 ASP 31 HB3 0.01 0.02 0.07 -0.04 2.70 2.75 3hdyA1 TYR 32 H 0.29 0.39 0.04 -0.55 8.29 8.47 3hdyA1 TYR 32 HA 0.17 0.39 0.90 -0.75 4.56 5.27 3hdyA1 TYR 32 HB2 0.08 -0.05 -0.05 -0.04 3.06 3.00 3hdyA1 TYR 32 HB3 0.06 -0.06 -0.19 -0.04 2.98 2.75 3hdyA1 TYR 32 HD2 0.14 -0.06 -0.27 -0.04 7.15 6.91 3hdyA1 TYR 32 HE2 -0.08 0.01 -0.13 -0.04 6.85 6.61 3hdyA1 LEU 33 H 0.05 0.68 0.30 -0.55 8.37 8.85 3hdyA1 LEU 33 HA -0.20 0.22 1.03 -0.75 4.35 4.66 3hdyA1 LEU 33 HB2 -0.53 0.05 0.03 -0.04 1.64 1.16 3hdyA1 LEU 33 HB3 -0.95 0.01 0.17 -0.04 1.64 0.83 3hdyA1 LEU 33 HG -0.36 -0.06 -0.31 -0.04 1.64 0.87 3hdyA1 LEU 33 HD13 -0.31 0.04 -0.04 -0.04 0.93 0.58 3hdyA1 LEU 33 HD23 -0.77 -0.01 -0.08 -0.04 0.89 -0.00 3hdyA1 ILE 34 H -0.14 0.69 0.27 -0.55 8.25 8.52 3hdyA1 ILE 34 HA -0.10 0.22 1.08 -0.75 4.18 4.63 3hdyA1 ILE 34 HB -0.08 -0.05 0.08 -0.04 1.89 1.79 3hdyA1 ILE 34 HG12 0.00 0.00 -0.19 -0.04 1.49 1.26 3hdyA1 ILE 34 HG13 0.02 0.00 -0.36 -0.04 1.21 0.83 3hdyA1 ILE 34 HG23 -0.09 0.02 -0.12 -0.04 0.93 0.70 3hdyA1 ILE 34 HD13 -0.07 0.01 -0.21 -0.04 0.88 0.58 3hdyA1 VAL 35 H -0.18 0.80 0.44 -0.55 8.24 8.74 3hdyA1 VAL 35 HA -0.15 0.17 0.95 -0.75 4.13 4.35 3hdyA1 VAL 35 HB -0.32 -0.19 0.34 -0.04 2.12 1.91 3hdyA1 VAL 35 HG13 -0.11 -0.03 0.01 -0.04 0.97 0.81 3hdyA1 VAL 35 HG23 -0.35 0.07 -0.04 -0.04 0.95 0.59 3hdyA1 GLY 36 H -0.14 0.90 0.39 -0.55 8.43 9.03 3hdyA1 GLY 36 HA2 -0.16 -0.11 0.53 -0.51 4.01 3.76 3hdyA1 GLY 36 HA3 -0.18 0.11 0.91 -0.51 4.01 4.33 3hdyA1 ALA 37 H -0.18 0.11 0.15 -0.55 8.40 7.93 3hdyA1 ALA 37 HA -0.12 0.32 0.82 -0.75 4.34 4.61 3hdyA1 ALA 37 HB3 -0.18 0.05 0.08 -0.04 1.41 1.32 3hdyA1 GLY 38 H -0.14 0.07 -0.25 -0.55 8.43 7.57 3hdyA1 GLY 38 HA2 -0.32 0.14 0.20 -0.51 4.01 3.51 3hdyA1 GLY 38 HA3 -0.09 0.02 0.27 -0.51 4.01 3.71 3hdyA1 PHE 39 H 0.21 0.17 0.08 -0.55 8.34 8.25 3hdyA1 PHE 39 HA 0.26 0.17 0.35 -0.75 4.62 4.64 3hdyA1 PHE 39 HB2 0.11 -0.07 0.10 -0.04 3.15 3.25 3hdyA1 PHE 39 HB3 0.10 0.05 -0.09 -0.04 3.06 3.08 3hdyA1 PHE 39 HD2 0.08 -0.02 0.03 -0.04 7.28 7.34 3hdyA1 PHE 39 HE2 -0.05 0.06 -0.02 -0.04 7.38 7.33 3hdyA1 PHE 39 HZ 0.21 0.07 -0.03 -0.04 7.32 7.53 3hdyA1 ALA 40 H 0.15 -0.03 -0.26 -0.55 8.40 7.71 3hdyA1 ALA 40 HA 0.09 0.12 0.21 -0.75 4.34 4.01 3hdyA1 ALA 40 HB3 0.04 -0.00 -0.06 -0.04 1.41 1.35 3hdyA1 GLY 41 H -0.01 -0.12 -0.38 -0.55 8.43 7.37 3hdyA1 GLY 41 HA2 -0.05 0.12 0.32 -0.51 4.01 3.89 3hdyA1 GLY 41 HA3 -0.07 0.38 0.18 -0.51 4.01 4.00 3hdyA1 SER 42 H 0.02 0.52 -0.21 -0.55 8.46 8.24 3hdyA1 SER 42 HA -0.03 0.06 0.20 -0.75 4.49 3.98 3hdyA1 SER 42 HB2 0.15 -0.03 -0.04 -0.04 3.95 3.99 3hdyA1 SER 42 HB3 0.02 0.05 -0.09 -0.04 3.93 3.86 3hdyA1 VAL 43 H 0.06 0.45 -0.29 -0.55 8.24 7.91 3hdyA1 VAL 43 HA 0.04 0.07 0.34 -0.75 4.13 3.82 3hdyA1 VAL 43 HB 0.05 0.11 0.07 -0.04 2.12 2.30 3hdyA1 VAL 43 HG13 -0.17 0.01 -0.17 -0.04 0.97 0.60 3hdyA1 VAL 43 HG23 0.25 -0.04 0.02 -0.04 0.95 1.14 3hdyA1 LEU 44 H -0.03 0.32 -0.33 -0.55 8.37 7.78 3hdyA1 LEU 44 HA -0.12 0.05 0.41 -0.75 4.35 3.93 3hdyA1 LEU 44 HB2 -0.04 0.17 0.10 -0.04 1.64 1.83 3hdyA1 LEU 44 HB3 -0.08 -0.01 -0.09 -0.04 1.64 1.42 3hdyA1 LEU 44 HG -0.01 -0.08 -0.09 -0.04 1.64 1.42 3hdyA1 LEU 44 HD13 0.01 0.03 -0.07 -0.04 0.93 0.86 3hdyA1 LEU 44 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 3hdyA1 ALA 45 H -0.06 0.46 -0.24 -0.55 8.40 8.01 3hdyA1 ALA 45 HA -0.06 0.02 0.40 -0.75 4.34 3.94 3hdyA1 ALA 45 HB3 -0.05 0.02 -0.00 -0.04 1.41 1.34 3hdyA1 GLU 46 H -0.08 0.60 -0.03 -0.55 8.60 8.54 3hdyA1 GLU 46 HA -0.05 0.03 0.42 -0.75 4.29 3.94 3hdyA1 GLU 46 HB2 -0.18 0.13 0.18 -0.04 2.09 2.19 3hdyA1 GLU 46 HB3 -0.03 -0.02 0.12 -0.04 1.99 2.02 3hdyA1 GLU 46 HG2 0.01 -0.01 0.11 -0.04 2.34 2.41 3hdyA1 GLU 46 HG3 -0.25 -0.03 0.05 -0.04 2.34 2.07 3hdyA1 ARG 47 H -0.19 0.46 -0.23 -0.55 8.46 7.95 3hdyA1 ARG 47 HA -0.36 0.02 0.35 -0.75 4.34 3.60 3hdyA1 ARG 47 HB2 -0.67 0.04 0.09 -0.04 1.90 1.33 3hdyA1 ARG 47 HB3 -2.57 -0.01 -0.06 -0.04 1.80 -0.89 3hdyA1 ARG 47 HG2 -0.27 0.11 0.05 -0.04 1.67 1.52 3hdyA1 ARG 47 HG3 -0.53 -0.08 -0.07 -0.04 1.67 0.95 3hdyA1 ARG 47 HD2 -0.27 -0.07 -0.04 -0.04 3.22 2.80 3hdyA1 ARG 47 HD3 -0.64 0.02 -0.02 -0.04 3.22 2.54 3hdyA1 LEU 48 H -0.18 0.58 -0.23 -0.55 8.37 8.00 3hdyA1 LEU 48 HA 0.19 0.04 0.42 -0.75 4.35 4.25 3hdyA1 LEU 48 HB2 -0.10 0.30 0.19 -0.04 1.64 1.99 3hdyA1 LEU 48 HB3 -0.00 -0.05 -0.13 -0.04 1.64 1.42 3hdyA1 LEU 48 HG -0.46 -0.04 -0.10 -0.04 1.64 1.00 3hdyA1 LEU 48 HD13 0.14 -0.01 -0.08 -0.04 0.93 0.95 3hdyA1 LEU 48 HD23 -0.63 0.00 -0.14 -0.04 0.89 0.08 3hdyA1 ALA 49 H -0.01 0.77 -0.04 -0.55 8.40 8.57 3hdyA1 ALA 49 HA 0.06 0.27 0.49 -0.75 4.34 4.41 3hdyA1 ALA 49 HB3 0.02 -0.03 0.01 -0.04 1.41 1.37 3hdyA1 SER 50 H -0.00 0.64 -0.16 -0.55 8.46 8.39 3hdyA1 SER 50 HA 0.04 -0.03 0.38 -0.75 4.49 4.13 3hdyA1 SER 50 HB2 0.04 -0.10 0.09 -0.04 3.95 3.94 3hdyA1 SER 50 HB3 0.02 0.14 0.14 -0.04 3.93 4.19 3hdyA1 SER 51 H 0.08 0.26 -0.68 -0.55 8.46 7.58 3hdyA1 SER 51 HA 0.11 0.06 0.63 -0.75 4.49 4.54 3hdyA1 SER 51 HB2 0.18 -0.08 0.11 -0.04 3.95 4.12 3hdyA1 SER 51 HB3 0.32 0.10 0.09 -0.04 3.93 4.40 3hdyA1 GLY 52 H 0.08 0.36 -0.23 -0.55 8.43 8.10 3hdyA1 GLY 52 HA2 0.06 0.00 0.25 -0.51 4.01 3.81 3hdyA1 GLY 52 HA3 0.07 0.11 0.74 -0.51 4.01 4.41 3hdyA1 GLN 53 H 0.11 0.43 0.09 -0.55 8.47 8.56 3hdyA1 GLN 53 HA 0.13 0.07 0.63 -0.75 4.36 4.45 3hdyA1 GLN 53 HB2 0.19 -0.07 -0.24 -0.04 2.15 1.99 3hdyA1 GLN 53 HB3 0.34 -0.06 -0.07 -0.04 2.02 2.19 3hdyA1 GLN 53 HG2 0.17 0.10 -0.07 -0.04 2.40 2.56 3hdyA1 GLN 53 HG3 0.30 -0.03 -0.07 -0.04 2.39 2.55 3hdyA1 GLN 53 HE21 0.10 -0.01 -0.12 -0.04 6.97 6.89 3hdyA1 GLN 53 HE22 0.12 0.08 -0.27 -0.04 7.69 7.57 3hdyA1 ARG 54 H 0.14 0.09 0.21 -0.55 8.46 8.35 3hdyA1 ARG 54 HA 0.14 0.31 0.92 -0.75 4.34 4.95 3hdyA1 ARG 54 HB2 0.09 -0.14 0.26 -0.04 1.90 2.07 3hdyA1 ARG 54 HB3 0.13 0.04 0.04 -0.04 1.80 1.96 3hdyA1 ARG 54 HG2 0.06 0.09 -0.01 -0.04 1.67 1.76 3hdyA1 ARG 54 HG3 0.04 0.01 0.05 -0.04 1.67 1.73 3hdyA1 ARG 54 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.19 3hdyA1 ARG 54 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 3hdyA1 VAL 55 H 0.18 0.85 0.40 -0.55 8.24 9.11 3hdyA1 VAL 55 HA 0.20 0.23 1.05 -0.75 4.13 4.85 3hdyA1 VAL 55 HB 0.06 0.02 0.07 -0.04 2.12 2.22 3hdyA1 VAL 55 HG13 -0.00 -0.04 -0.22 -0.04 0.97 0.67 3hdyA1 VAL 55 HG23 0.11 0.04 -0.27 -0.04 0.95 0.78 3hdyA1 LEU 56 H -0.13 0.64 0.37 -0.55 8.37 8.70 3hdyA1 LEU 56 HA -0.28 0.27 1.04 -0.75 4.35 4.62 3hdyA1 LEU 56 HB2 -2.25 0.01 0.06 -0.04 1.64 -0.58 3hdyA1 LEU 56 HB3 -0.84 -0.02 0.24 -0.04 1.64 0.98 3hdyA1 LEU 56 HG -0.35 -0.07 -0.33 -0.04 1.64 0.85 3hdyA1 LEU 56 HD13 -0.26 0.09 -0.10 -0.04 0.93 0.61 3hdyA1 LEU 56 HD23 -0.46 -0.01 -0.09 -0.04 0.89 0.29 3hdyA1 ILE 57 H -0.12 0.61 0.20 -0.55 8.25 8.39 3hdyA1 ILE 57 HA -0.13 0.22 1.03 -0.75 4.18 4.55 3hdyA1 ILE 57 HB -0.07 -0.01 -0.03 -0.04 1.89 1.73 3hdyA1 ILE 57 HG12 -0.10 -0.09 -0.28 -0.04 1.49 0.97 3hdyA1 ILE 57 HG13 -0.10 0.09 -0.04 -0.04 1.21 1.12 3hdyA1 ILE 57 HG23 -0.07 0.01 -0.05 -0.04 0.93 0.79 3hdyA1 ILE 57 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.58 3hdyA1 VAL 58 H -0.13 0.70 0.43 -0.55 8.24 8.69 3hdyA1 VAL 58 HA -0.11 0.34 1.08 -0.75 4.13 4.69 3hdyA1 VAL 58 HB -0.13 0.05 -0.18 -0.04 2.12 1.81 3hdyA1 VAL 58 HG13 -0.08 -0.00 -0.07 -0.04 0.97 0.78 3hdyA1 VAL 58 HG23 -0.07 0.02 -0.14 -0.04 0.95 0.73 3hdyA1 ASP 59 H -0.10 0.68 0.34 -0.55 8.40 8.78 3hdyA1 ASP 59 HA -0.11 -0.06 0.71 -0.75 4.63 4.43 3hdyA1 ASP 59 HB2 -0.16 -0.01 -0.18 -0.04 2.71 2.32 3hdyA1 ASP 59 HB3 -0.18 0.19 0.05 -0.04 2.70 2.72 3hdyA1 ARG 60 H -0.08 0.07 0.14 -0.55 8.46 8.03 3hdyA1 ARG 60 HA -0.05 -0.01 0.05 -0.75 4.34 3.57 3hdyA1 ARG 60 HB2 -0.03 0.08 -0.04 -0.04 1.90 1.87 3hdyA1 ARG 60 HB3 -0.02 -0.05 -0.03 -0.04 1.80 1.65 3hdyA1 ARG 60 HG2 -0.08 -0.14 0.13 -0.04 1.67 1.54 3hdyA1 ARG 60 HG3 -0.06 0.07 -0.11 -0.04 1.67 1.53 3hdyA1 ARG 60 HD2 -0.00 -0.05 0.05 -0.04 3.22 3.18 3hdyA1 ARG 60 HD3 -0.03 0.04 0.02 -0.04 3.22 3.20 3hdyA1 ARG 61 H -0.18 -0.07 -0.12 -0.55 8.46 7.54 3hdyA1 ARG 61 HA -0.13 0.20 0.61 -0.75 4.34 4.27 3hdyA1 ARG 61 HB2 -0.50 -0.02 0.07 -0.04 1.90 1.40 3hdyA1 ARG 61 HB3 -0.65 0.08 0.09 -0.04 1.80 1.28 3hdyA1 ARG 61 HG2 -0.05 0.09 0.02 -0.04 1.67 1.69 3hdyA1 ARG 61 HG3 -0.14 -0.12 0.00 -0.04 1.67 1.37 3hdyA1 ARG 61 HD2 -0.28 -0.14 -0.00 -0.04 3.22 2.76 3hdyA1 ARG 61 HD3 -0.21 0.10 -0.04 -0.04 3.22 3.02 3hdyA1 PRO 62 HA -0.10 0.10 0.52 -0.51 4.44 4.45 3hdyA1 PRO 62 HB2 -0.02 0.03 0.10 -0.04 2.28 2.35 3hdyA1 PRO 62 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 3hdyA1 PRO 62 HG2 0.02 0.05 0.05 -0.04 2.03 2.10 3hdyA1 PRO 62 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 3hdyA1 PRO 62 HD2 -0.06 0.11 0.10 -0.04 3.68 3.79 3hdyA1 PRO 62 HD3 -0.08 0.09 0.25 -0.04 3.65 3.87 3hdyA1 HIS 63 H -0.54 0.14 -0.51 -0.55 8.41 6.95 3hdyA1 HIS 63 HA -0.19 0.16 0.62 -0.75 4.63 4.47 3hdyA1 HIS 63 HB2 -0.75 0.02 0.06 -0.04 3.26 2.55 3hdyA1 HIS 63 HB3 -0.49 0.09 -0.22 -0.04 3.20 2.54 3hdyA1 HIS 63 HD2 -0.29 0.02 -0.13 -0.04 6.97 6.53 3hdyA1 HIS 63 HE1 -0.17 0.16 -0.12 -0.04 7.75 7.58 3hdyA1 ILE 64 H -0.05 0.17 0.09 -0.55 8.25 7.90 3hdyA1 ILE 64 HA -0.21 0.05 0.66 -0.75 4.18 3.92 3hdyA1 ILE 64 HB -0.18 0.03 0.11 -0.04 1.89 1.81 3hdyA1 ILE 64 HG12 0.00 -0.05 0.06 -0.04 1.49 1.46 3hdyA1 ILE 64 HG13 -0.10 -0.03 -0.24 -0.04 1.21 0.79 3hdyA1 ILE 64 HG23 -0.08 0.03 -0.09 -0.04 0.93 0.75 3hdyA1 ILE 64 HD13 0.04 0.04 -0.14 -0.04 0.88 0.78 3hdyA1 GLY 65 H -0.53 0.67 0.19 -0.55 8.43 8.22 3hdyA1 GLY 65 HA2 -2.17 0.04 0.27 -0.51 4.01 1.64 3hdyA1 GLY 65 HA3 -0.89 0.13 0.32 -0.51 4.01 3.06 3hdyA1 GLY 66 H -0.30 0.12 -0.40 -0.55 8.43 7.30 3hdyA1 GLY 66 HA2 -0.24 0.07 0.24 -0.51 4.01 3.57 3hdyA1 GLY 66 HA3 -0.21 -0.14 0.38 -0.51 4.01 3.53 3hdyA1 ASN 67 H -0.14 0.04 0.25 -0.55 8.53 8.13 3hdyA1 ASN 67 HA -0.46 0.13 0.50 -0.75 4.76 4.17 3hdyA1 ASN 67 HB2 0.09 -0.09 0.12 -0.04 2.88 2.96 3hdyA1 ASN 67 HB3 0.16 0.15 0.07 -0.04 2.79 3.13 3hdyA1 ASN 67 HD21 0.20 0.10 0.11 -0.04 7.03 7.40 3hdyA1 ASN 67 HD22 0.12 0.01 0.08 -0.04 7.74 7.91 3hdyA1 ALA 68 H -0.28 0.29 -0.06 -0.55 8.40 7.80 3hdyA1 ALA 68 HA -1.02 0.17 0.41 -0.75 4.34 3.14 3hdyA1 ALA 68 HB3 -0.34 -0.02 0.09 -0.04 1.41 1.10 3hdyA1 TYR 69 H -0.11 0.22 -0.78 -0.55 8.29 7.07 3hdyA1 TYR 69 HA -0.21 -0.07 0.38 -0.75 4.56 3.90 3hdyA1 TYR 69 HB2 -0.17 0.12 -0.05 -0.04 3.06 2.92 3hdyA1 TYR 69 HB3 -0.08 0.03 -0.05 -0.04 2.98 2.84 3hdyA1 TYR 69 HD2 -0.28 -0.01 -0.06 -0.04 7.15 6.76 3hdyA1 TYR 69 HE2 -0.21 -0.02 -0.06 -0.04 6.85 6.52 3hdyA1 ASP 70 H -0.51 0.09 0.29 -0.55 8.40 7.72 3hdyA1 ASP 70 HA -0.44 0.26 0.90 -0.75 4.63 4.60 3hdyA1 ASP 70 HB2 -0.10 0.13 0.10 -0.04 2.71 2.79 3hdyA1 ASP 70 HB3 -0.03 0.09 -0.04 -0.04 2.70 2.68 3hdyA1 CYS 71 H -0.44 0.62 0.37 -0.55 8.50 8.50 3hdyA1 CYS 71 HA -0.28 0.10 0.72 -0.75 4.58 4.36 3hdyA1 CYS 71 HB2 -0.11 0.05 0.11 -0.04 2.97 2.99 3hdyA1 CYS 71 HB3 -0.47 0.04 -0.21 -0.04 2.97 2.29 3hdyA1 TYR 72 H 0.12 0.16 0.14 -0.55 8.29 8.16 3hdyA1 TYR 72 HA -0.13 0.20 0.55 -0.75 4.56 4.43 3hdyA1 TYR 72 HB2 -0.06 0.02 0.06 -0.04 3.06 3.04 3hdyA1 TYR 72 HB3 -0.05 -0.01 -0.11 -0.04 2.98 2.77 3hdyA1 TYR 72 HD2 -0.05 -0.01 -0.25 -0.04 7.15 6.81 3hdyA1 TYR 72 HE2 -0.02 0.05 -0.03 -0.04 6.85 6.81 3hdyA1 ASP 73 H -0.03 0.26 0.16 -0.55 8.40 8.25 3hdyA1 ASP 73 HA -0.06 0.26 0.72 -0.75 4.63 4.80 3hdyA1 ASP 73 HB2 -0.08 -0.10 0.18 -0.04 2.71 2.67 3hdyA1 ASP 73 HB3 -0.15 0.12 0.03 -0.04 2.70 2.66 3hdyA1 ASP 74 H -0.03 0.18 0.13 -0.55 8.40 8.13 3hdyA1 ASP 74 HA 0.00 0.17 0.32 -0.75 4.63 4.37 3hdyA1 ASP 74 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.69 3hdyA1 ASP 74 HB3 0.00 0.06 0.07 -0.04 2.70 2.79 3hdyA1 ALA 75 H -0.02 -0.06 -0.35 -0.55 8.40 7.42 3hdyA1 ALA 75 HA 0.05 0.23 0.56 -0.75 4.34 4.43 3hdyA1 ALA 75 HB3 -0.06 -0.01 -0.05 -0.04 1.41 1.26 3hdyA1 GLY 76 H 0.05 0.23 -0.40 -0.55 8.43 7.77 3hdyA1 GLY 76 HA2 0.13 0.08 0.19 -0.51 4.01 3.89 3hdyA1 GLY 76 HA3 0.19 0.19 0.61 -0.51 4.01 4.49 3hdyA1 VAL 77 H -0.02 -0.10 -0.08 -0.55 8.24 7.49 3hdyA1 VAL 77 HA -0.03 0.26 0.81 -0.75 4.13 4.42 3hdyA1 VAL 77 HB -0.14 -0.10 -0.01 -0.04 2.12 1.84 3hdyA1 VAL 77 HG13 -0.10 0.04 -0.12 -0.04 0.97 0.75 3hdyA1 VAL 77 HG23 -0.50 0.01 -0.33 -0.04 0.95 0.08 3hdyA1 LEU 78 H -0.15 0.21 0.08 -0.55 8.37 7.96 3hdyA1 LEU 78 HA -0.70 0.11 0.43 -0.75 4.35 3.43 3hdyA1 LEU 78 HB2 -0.82 0.05 0.02 -0.04 1.64 0.85 3hdyA1 LEU 78 HB3 -0.28 -0.04 0.09 -0.04 1.64 1.38 3hdyA1 LEU 78 HG -0.29 -0.02 -0.27 -0.04 1.64 1.02 3hdyA1 LEU 78 HD13 -0.56 0.00 -0.17 -0.04 0.93 0.16 3hdyA1 LEU 78 HD23 -0.17 0.00 -0.14 -0.04 0.89 0.54 3hdyA1 ILE 79 H -0.48 0.76 0.39 -0.55 8.25 8.37 3hdyA1 ILE 79 HA -1.36 0.12 0.83 -0.75 4.18 3.02 3hdyA1 ILE 79 HB -1.11 -0.04 -0.04 -0.04 1.89 0.66 3hdyA1 ILE 79 HG12 -0.39 0.18 -0.03 -0.04 1.49 1.21 3hdyA1 ILE 79 HG13 -0.50 -0.04 -0.47 -0.04 1.21 0.17 3hdyA1 ILE 79 HG23 -0.23 0.07 -0.35 -0.04 0.93 0.37 3hdyA1 ILE 79 HD13 -0.45 -0.01 -0.16 -0.04 0.88 0.22 3hdyA1 HIS 80 H -2.05 0.15 0.03 -0.55 8.41 6.00 3hdyA1 HIS 80 HA -0.32 0.31 1.08 -0.75 4.63 4.94 3hdyA1 HIS 80 HB2 0.24 -0.04 0.01 -0.04 3.26 3.43 3hdyA1 HIS 80 HB3 0.01 0.19 0.06 -0.04 3.20 3.42 3hdyA1 HIS 80 HD2 -0.20 0.07 -0.42 -0.04 6.97 6.37 3hdyA1 HIS 80 HE1 0.32 0.11 -0.01 -0.04 7.75 8.12 3hdyA1 PRO 81 HA -0.26 0.02 0.29 -0.51 4.44 3.98 3hdyA1 PRO 81 HB2 -0.73 0.06 -0.05 -0.04 2.28 1.51 3hdyA1 PRO 81 HB3 -0.36 0.01 0.03 -0.04 2.02 1.65 3hdyA1 PRO 81 HG2 -0.12 0.03 -0.10 -0.04 2.03 1.80 3hdyA1 PRO 81 HG3 -0.30 0.00 -0.07 -0.04 2.03 1.63 3hdyA1 PRO 81 HD2 -0.17 0.48 0.14 -0.04 3.68 4.08 3hdyA1 PRO 81 HD3 -0.33 0.21 0.13 -0.04 3.65 3.61 3hdyA1 TYR 82 H -0.07 0.22 -0.36 -0.55 8.29 7.54 3hdyA1 TYR 82 HA -1.06 0.15 0.70 -0.75 4.56 3.60 3hdyA1 TYR 82 HB2 -0.13 0.30 0.16 -0.04 3.06 3.36 3hdyA1 TYR 82 HB3 -0.17 -0.06 0.18 -0.04 2.98 2.89 3hdyA1 TYR 82 HD2 0.10 0.10 -0.02 -0.04 7.15 7.29 3hdyA1 TYR 82 HE2 0.13 -0.02 -0.07 -0.04 6.85 6.85 3hdyA1 GLY 83 H -0.20 0.35 -0.42 -0.55 8.43 7.62 3hdyA1 GLY 83 HA2 0.04 -0.02 0.22 -0.51 4.01 3.74 3hdyA1 GLY 83 HA3 0.07 0.18 0.63 -0.51 4.01 4.39 3hdyA1 PRO 84 HA 0.57 -0.01 0.34 -0.51 4.44 4.82 3hdyA1 PRO 84 HB2 0.04 0.01 -0.05 -0.04 2.28 2.24 3hdyA1 PRO 84 HB3 0.05 0.00 -0.04 -0.04 2.02 1.99 3hdyA1 PRO 84 HG2 0.01 0.06 -0.03 -0.04 2.03 2.03 3hdyA1 PRO 84 HG3 -0.07 0.01 -0.00 -0.04 2.03 1.92 3hdyA1 PRO 84 HD2 0.10 0.15 0.09 -0.04 3.68 3.98 3hdyA1 PRO 84 HD3 0.10 0.10 0.12 -0.04 3.65 3.93 3hdyA1 HIS 85 H 0.78 0.16 0.09 -0.55 8.41 8.89 3hdyA1 HIS 85 HA 0.14 0.17 0.89 -0.75 4.63 5.07 3hdyA1 HIS 85 HB2 -0.29 0.02 0.12 -0.04 3.26 3.07 3hdyA1 HIS 85 HB3 -0.14 -0.09 -0.02 -0.04 3.20 2.91 3hdyA1 HIS 85 HD2 -0.02 -0.16 -0.08 -0.04 6.97 6.67 3hdyA1 HIS 85 HE1 -0.00 0.20 -0.24 -0.04 7.75 7.67 3hdyA1 ILE 86 H 0.17 0.23 0.01 -0.55 8.25 8.10 3hdyA1 ILE 86 HA 0.39 0.19 0.84 -0.75 4.18 4.85 3hdyA1 ILE 86 HB 0.20 -0.01 0.05 -0.04 1.89 2.08 3hdyA1 ILE 86 HG12 -0.07 -0.03 -0.08 -0.04 1.49 1.26 3hdyA1 ILE 86 HG13 0.24 0.06 -0.20 -0.04 1.21 1.27 3hdyA1 ILE 86 HG23 0.39 0.00 -0.18 -0.04 0.93 1.10 3hdyA1 ILE 86 HD13 -0.27 -0.01 -0.23 -0.04 0.88 0.32 3hdyA1 PHE 87 H 0.51 0.25 0.13 -0.55 8.34 8.67 3hdyA1 PHE 87 HA 0.07 -0.01 0.79 -0.75 4.62 4.72 3hdyA1 PHE 87 HB2 0.43 -0.04 0.07 -0.04 3.15 3.58 3hdyA1 PHE 87 HB3 0.35 0.37 0.25 -0.04 3.06 4.00 3hdyA1 PHE 87 HD2 0.09 -0.01 -0.13 -0.04 7.28 7.19 3hdyA1 PHE 87 HE2 -0.03 -0.04 -0.18 -0.04 7.38 7.08 3hdyA1 PHE 87 HZ 0.04 -0.04 -0.19 -0.04 7.32 7.09 3hdyA1 HIS 88 H -1.06 0.14 0.27 -0.55 8.41 7.21 3hdyA1 HIS 88 HA -0.29 0.36 0.88 -0.75 4.63 4.83 3hdyA1 HIS 88 HB2 -0.34 -0.05 -0.02 -0.04 3.26 2.81 3hdyA1 HIS 88 HB3 -0.49 0.09 -0.12 -0.04 3.20 2.64 3hdyA1 HIS 88 HD2 -0.79 0.27 -0.09 -0.04 6.97 6.31 3hdyA1 HIS 88 HE1 -0.11 0.03 0.01 -0.04 7.75 7.63 3hdyA1 THR 89 H -0.13 0.84 0.30 -0.55 8.28 8.73 3hdyA1 THR 89 HA -0.21 0.07 0.55 -0.75 4.39 4.04 3hdyA1 THR 89 HB -0.38 0.07 -0.09 -0.04 4.32 3.87 3hdyA1 THR 89 HG23 0.14 0.04 -0.15 -0.04 1.22 1.20 3hdyA1 ASN 90 H -0.03 0.16 0.18 -0.55 8.53 8.30 3hdyA1 ASN 90 HA 0.05 0.10 0.93 -0.75 4.76 5.08 3hdyA1 ASN 90 HB2 -0.00 0.04 0.08 -0.04 2.88 2.95 3hdyA1 ASN 90 HB3 -0.00 0.08 0.15 -0.04 2.79 2.98 3hdyA1 ASN 90 HD21 -0.00 0.05 -0.09 -0.04 7.03 6.94 3hdyA1 ASN 90 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.70 3hdyA1 SER 91 H 0.03 -0.01 0.07 -0.55 8.46 7.99 3hdyA1 SER 91 HA 0.05 0.18 0.69 -0.75 4.49 4.64 3hdyA1 SER 91 HB2 -0.01 0.11 0.10 -0.04 3.95 4.12 3hdyA1 SER 91 HB3 0.00 -0.01 0.18 -0.04 3.93 4.06 3hdyA1 LYS 92 H 0.07 0.28 0.19 -0.55 8.42 8.41 3hdyA1 LYS 92 HA -0.41 0.11 0.38 -0.75 4.32 3.64 3hdyA1 LYS 92 HB2 0.11 0.08 0.12 -0.04 1.87 2.13 3hdyA1 LYS 92 HB3 0.02 -0.02 0.10 -0.04 1.79 1.86 3hdyA1 LYS 92 HG2 -0.04 -0.02 -0.12 -0.04 1.46 1.24 3hdyA1 LYS 92 HG3 -0.03 0.03 0.00 -0.04 1.46 1.42 3hdyA1 LYS 92 HD2 0.07 0.02 -0.01 -0.04 1.69 1.73 3hdyA1 LYS 92 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.62 3hdyA1 LYS 92 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 3hdyA1 LYS 92 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 3hdyA1 ASP 93 H 0.01 0.08 -0.11 -0.55 8.40 7.84 3hdyA1 ASP 93 HA 0.03 0.13 0.29 -0.75 4.63 4.33 3hdyA1 ASP 93 HB2 0.01 -0.00 0.10 -0.04 2.71 2.78 3hdyA1 ASP 93 HB3 0.01 -0.07 0.02 -0.04 2.70 2.63 3hdyA1 VAL 94 H 0.03 0.02 -0.28 -0.55 8.24 7.46 3hdyA1 VAL 94 HA 0.11 0.08 0.28 -0.75 4.13 3.85 3hdyA1 VAL 94 HB 0.09 0.03 0.07 -0.04 2.12 2.27 3hdyA1 VAL 94 HG13 0.21 -0.00 -0.12 -0.04 0.97 1.03 3hdyA1 VAL 94 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 3hdyA1 PHE 95 H 0.08 0.39 -0.25 -0.55 8.34 8.01 3hdyA1 PHE 95 HA -0.03 0.00 0.29 -0.75 4.62 4.13 3hdyA1 PHE 95 HB2 -0.40 -0.04 -0.00 -0.04 3.15 2.67 3hdyA1 PHE 95 HB3 -0.61 0.08 0.06 -0.04 3.06 2.55 3hdyA1 PHE 95 HD2 -0.39 -0.01 -0.17 -0.04 7.28 6.67 3hdyA1 PHE 95 HE2 -0.94 0.02 -0.17 -0.04 7.38 6.25 3hdyA1 PHE 95 HZ -0.99 0.01 -0.15 -0.04 7.32 6.15 3hdyA1 GLU 96 H 0.02 0.59 -0.12 -0.55 8.60 8.54 3hdyA1 GLU 96 HA -0.08 0.05 0.39 -0.75 4.29 3.89 3hdyA1 GLU 96 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 3hdyA1 GLU 96 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.96 3hdyA1 GLU 96 HG2 0.04 -0.06 -0.04 -0.04 2.34 2.24 3hdyA1 GLU 96 HG3 -0.01 0.20 -0.02 -0.04 2.34 2.47 3hdyA1 TYR 97 H 0.15 0.43 -0.22 -0.55 8.29 8.10 3hdyA1 TYR 97 HA -0.04 0.07 0.43 -0.75 4.56 4.28 3hdyA1 TYR 97 HB2 0.03 0.00 0.06 -0.04 3.06 3.11 3hdyA1 TYR 97 HB3 0.05 0.03 0.17 -0.04 2.98 3.19 3hdyA1 TYR 97 HD2 0.08 -0.02 -0.05 -0.04 7.15 7.13 3hdyA1 TYR 97 HE2 0.07 -0.01 -0.07 -0.04 6.85 6.80 3hdyA1 LEU 98 H 0.18 0.50 -0.01 -0.55 8.37 8.49 3hdyA1 LEU 98 HA 0.05 0.03 0.36 -0.75 4.35 4.03 3hdyA1 LEU 98 HB2 0.15 0.11 0.07 -0.04 1.64 1.92 3hdyA1 LEU 98 HB3 0.15 0.00 -0.10 -0.04 1.64 1.65 3hdyA1 LEU 98 HG 0.03 -0.03 -0.04 -0.04 1.64 1.56 3hdyA1 LEU 98 HD13 0.26 -0.00 -0.06 -0.04 0.93 1.09 3hdyA1 LEU 98 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 3hdyA1 SER 99 H -0.07 0.31 -0.67 -0.55 8.46 7.48 3hdyA1 SER 99 HA -0.01 0.13 0.45 -0.75 4.49 4.31 3hdyA1 SER 99 HB2 -0.10 0.14 0.15 -0.04 3.95 4.11 3hdyA1 SER 99 HB3 0.00 -0.07 0.05 -0.04 3.93 3.87 3hdyA1 ARG 100 H -0.45 0.58 -0.36 -0.55 8.46 7.68 3hdyA1 ARG 100 HA -0.40 0.03 0.50 -0.75 4.34 3.72 3hdyA1 ARG 100 HB2 -1.55 0.12 0.09 -0.04 1.90 0.52 3hdyA1 ARG 100 HB3 -0.83 -0.06 0.10 -0.04 1.80 0.97 3hdyA1 ARG 100 HG2 -0.28 -0.08 0.03 -0.04 1.67 1.30 3hdyA1 ARG 100 HG3 -0.31 0.19 0.12 -0.04 1.67 1.63 3hdyA1 ARG 100 HD2 -0.11 -0.08 -0.01 -0.04 3.22 2.98 3hdyA1 ARG 100 HD3 -0.21 -0.03 0.11 -0.04 3.22 3.05 3hdyA1 PHE 101 H -0.38 0.42 -0.47 -0.55 8.34 7.36 3hdyA1 PHE 101 HA -0.20 0.20 0.89 -0.75 4.62 4.75 3hdyA1 PHE 101 HB2 -0.32 -0.03 0.01 -0.04 3.15 2.77 3hdyA1 PHE 101 HB3 -0.24 0.03 0.11 -0.04 3.06 2.92 3hdyA1 PHE 101 HD2 -0.33 0.01 -0.15 -0.04 7.28 6.76 3hdyA1 PHE 101 HE2 -0.98 -0.02 -0.14 -0.04 7.38 6.19 3hdyA1 PHE 101 HZ -0.29 -0.02 -0.07 -0.04 7.32 6.89 3hdyA1 THR 102 H -0.32 0.37 -0.10 -0.55 8.28 7.68 3hdyA1 THR 102 HA -0.26 0.00 0.43 -0.75 4.39 3.81 3hdyA1 THR 102 HB -0.36 0.13 -0.12 -0.04 4.32 3.93 3hdyA1 THR 102 HG23 -1.08 0.03 -0.19 -0.04 1.22 -0.06 3hdyA1 GLU 103 H -0.29 0.05 0.13 -0.55 8.60 7.94 3hdyA1 GLU 103 HA -0.27 0.21 0.78 -0.75 4.29 4.26 3hdyA1 GLU 103 HB2 -0.17 -0.05 0.08 -0.04 2.09 1.91 3hdyA1 GLU 103 HB3 -0.08 0.04 0.13 -0.04 1.99 2.03 3hdyA1 GLU 103 HG2 -0.04 0.04 0.05 -0.04 2.34 2.35 3hdyA1 GLU 103 HG3 -0.10 -0.00 -0.05 -0.04 2.34 2.15 3hdyA1 TRP 104 H 0.12 0.21 0.17 -0.55 7.97 7.92 3hdyA1 TRP 104 HA -0.05 0.19 0.98 -0.75 4.62 4.99 3hdyA1 TRP 104 HB2 0.11 -0.01 -0.02 -0.04 3.23 3.28 3hdyA1 TRP 104 HB3 0.15 -0.00 -0.18 -0.04 3.23 3.16 3hdyA1 TRP 104 HD1 -0.08 -0.02 -0.04 -0.04 7.22 7.04 3hdyA1 TRP 104 HE1 -0.62 0.03 -0.07 -0.04 10.20 9.49 3hdyA1 TRP 104 HE3 0.06 0.01 -0.66 -0.04 7.59 6.96 3hdyA1 TRP 104 HZ2 -0.60 -0.01 -0.33 -0.04 7.44 6.47 3hdyA1 TRP 104 HZ3 -0.25 0.03 -0.21 -0.04 7.13 6.65 3hdyA1 TRP 104 HH2 -0.79 -0.09 -0.16 -0.04 7.19 6.11 3hdyA1 ARG 105 H 0.25 0.79 0.24 -0.55 8.46 9.18 3hdyA1 ARG 105 HA 0.13 0.19 0.89 -0.75 4.34 4.80 3hdyA1 ARG 105 HB2 0.02 -0.02 0.05 -0.04 1.90 1.90 3hdyA1 ARG 105 HB3 0.09 -0.03 0.14 -0.04 1.80 1.96 3hdyA1 ARG 105 HG2 0.11 0.09 -0.15 -0.04 1.67 1.68 3hdyA1 ARG 105 HG3 0.05 -0.02 0.02 -0.04 1.67 1.68 3hdyA1 ARG 105 HD2 0.02 0.25 -0.14 -0.04 3.22 3.31 3hdyA1 ARG 105 HD3 0.10 -0.12 -0.19 -0.04 3.22 2.97 3hdyA1 PRO 106 HA 0.18 0.07 0.54 -0.51 4.44 4.73 3hdyA1 PRO 106 HB2 0.10 0.01 0.13 -0.04 2.28 2.48 3hdyA1 PRO 106 HB3 0.09 0.03 0.10 -0.04 2.02 2.20 3hdyA1 PRO 106 HG2 0.09 0.02 0.09 -0.04 2.03 2.20 3hdyA1 PRO 106 HG3 0.13 0.01 0.04 -0.04 2.03 2.18 3hdyA1 PRO 106 HD2 0.12 0.11 0.20 -0.04 3.68 4.06 3hdyA1 PRO 106 HD3 0.16 0.26 0.06 -0.04 3.65 4.09 3hdyA1 TYR 107 H 0.24 0.37 0.32 -0.55 8.29 8.67 3hdyA1 TYR 107 HA 0.11 0.11 0.71 -0.75 4.56 4.74 3hdyA1 TYR 107 HB2 0.14 0.18 -0.12 -0.04 3.06 3.22 3hdyA1 TYR 107 HB3 0.19 -0.12 0.06 -0.04 2.98 3.06 3hdyA1 TYR 107 HD2 0.18 -0.00 -0.04 -0.04 7.15 7.25 3hdyA1 TYR 107 HE2 0.26 -0.04 -0.07 -0.04 6.85 6.95 3hdyA1 GLN 108 H -0.30 0.23 0.04 -0.55 8.47 7.89 3hdyA1 GLN 108 HA -0.12 0.13 0.95 -0.75 4.36 4.56 3hdyA1 GLN 108 HB2 -0.11 -0.01 0.16 -0.04 2.15 2.16 3hdyA1 GLN 108 HB3 -0.07 0.01 0.08 -0.04 2.02 2.00 3hdyA1 GLN 108 HG2 -0.02 0.08 -0.08 -0.04 2.40 2.33 3hdyA1 GLN 108 HG3 -0.02 -0.04 -0.26 -0.04 2.39 2.02 3hdyA1 GLN 108 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.84 3hdyA1 GLN 108 HE22 -0.04 0.06 -0.03 -0.04 7.69 7.64 3hdyA1 HIS 109 H -0.10 0.15 -0.02 -0.55 8.41 7.90 3hdyA1 HIS 109 HA -0.31 0.03 0.31 -0.75 4.63 3.91 3hdyA1 HIS 109 HB2 0.32 0.03 0.04 -0.04 3.26 3.60 3hdyA1 HIS 109 HB3 0.27 -0.04 0.04 -0.04 3.20 3.42 3hdyA1 HIS 109 HD2 -0.27 0.02 -0.17 -0.04 6.97 6.50 3hdyA1 HIS 109 HE1 0.03 -0.02 -0.19 -0.04 7.75 7.53 3hdyA1 ARG 110 H -0.51 0.10 0.21 -0.55 8.46 7.71 3hdyA1 ARG 110 HA -0.20 0.17 0.99 -0.75 4.34 4.55 3hdyA1 ARG 110 HB2 -0.16 -0.09 0.16 -0.04 1.90 1.77 3hdyA1 ARG 110 HB3 -0.14 0.08 -0.01 -0.04 1.80 1.69 3hdyA1 ARG 110 HG2 -0.10 0.13 -0.11 -0.04 1.67 1.55 3hdyA1 ARG 110 HG3 -0.13 0.16 -0.28 -0.04 1.67 1.38 3hdyA1 ARG 110 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.10 3hdyA1 ARG 110 HD3 -0.07 0.00 -0.06 -0.04 3.22 3.05 3hdyA1 VAL 111 H -0.18 0.30 0.18 -0.55 8.24 7.99 3hdyA1 VAL 111 HA -0.30 0.19 0.95 -0.75 4.13 4.22 3hdyA1 VAL 111 HB -0.18 0.24 0.12 -0.04 2.12 2.26 3hdyA1 VAL 111 HG13 -0.20 -0.01 -0.20 -0.04 0.97 0.52 3hdyA1 VAL 111 HG23 -0.66 -0.04 -0.09 -0.04 0.95 0.11 3hdyA1 LEU 112 H -0.18 0.53 0.42 -0.55 8.37 8.60 3hdyA1 LEU 112 HA -0.08 0.24 0.81 -0.75 4.35 4.55 3hdyA1 LEU 112 HB2 -0.14 -0.04 0.08 -0.04 1.64 1.49 3hdyA1 LEU 112 HB3 -0.12 -0.02 -0.10 -0.04 1.64 1.36 3hdyA1 LEU 112 HG -0.07 0.06 -0.32 -0.04 1.64 1.27 3hdyA1 LEU 112 HD13 -0.08 0.01 -0.22 -0.04 0.93 0.59 3hdyA1 LEU 112 HD23 -0.08 -0.02 -0.11 -0.04 0.89 0.63 3hdyA1 ALA 113 H -0.03 0.91 0.25 -0.55 8.40 8.99 3hdyA1 ALA 113 HA -0.15 0.12 1.07 -0.75 4.34 4.62 3hdyA1 ALA 113 HB3 0.02 0.01 -0.03 -0.04 1.41 1.38 3hdyA1 SER 114 H -0.27 0.77 0.33 -0.55 8.46 8.74 3hdyA1 SER 114 HA -0.11 0.47 0.88 -0.75 4.49 4.98 3hdyA1 SER 114 HB2 -0.35 -0.02 0.07 -0.04 3.95 3.61 3hdyA1 SER 114 HB3 -0.14 -0.04 0.29 -0.04 3.93 4.00 3hdyA1 VAL 115 H -0.12 0.47 0.22 -0.55 8.24 8.26 3hdyA1 VAL 115 HA -0.19 0.14 0.96 -0.75 4.13 4.30 3hdyA1 VAL 115 HB -0.31 -0.00 0.02 -0.04 2.12 1.78 3hdyA1 VAL 115 HG13 -0.34 -0.00 -0.09 -0.04 0.97 0.49 3hdyA1 VAL 115 HG23 -1.05 0.02 -0.26 -0.04 0.95 -0.39 3hdyA1 ASP 116 H -0.09 0.18 0.14 -0.55 8.40 8.08 3hdyA1 ASP 116 HA -0.03 0.03 0.35 -0.75 4.63 4.22 3hdyA1 ASP 116 HB2 -0.05 0.12 -0.17 -0.04 2.71 2.56 3hdyA1 ASP 116 HB3 -0.02 0.04 0.27 -0.04 2.70 2.95 3hdyA1 GLY 117 H -0.02 0.06 -0.33 -0.55 8.43 7.60 3hdyA1 GLY 117 HA2 0.02 -0.02 0.22 -0.51 4.01 3.71 3hdyA1 GLY 117 HA3 0.00 0.06 0.33 -0.51 4.01 3.90 3hdyA1 GLN 118 H -0.03 0.52 -0.63 -0.55 8.47 7.77 3hdyA1 GLN 118 HA -0.01 0.15 0.80 -0.75 4.36 4.54 3hdyA1 GLN 118 HB2 -0.03 0.10 0.01 -0.04 2.15 2.19 3hdyA1 GLN 118 HB3 -0.02 -0.08 -0.01 -0.04 2.02 1.87 3hdyA1 GLN 118 HG2 -0.01 -0.04 -0.05 -0.04 2.40 2.25 3hdyA1 GLN 118 HG3 -0.02 0.19 -0.03 -0.04 2.39 2.50 3hdyA1 GLN 118 HE21 -0.02 0.24 0.01 -0.04 6.97 7.15 3hdyA1 GLN 118 HE22 -0.02 0.01 0.06 -0.04 7.69 7.70 3hdyA1 LEU 119 H -0.03 0.18 0.07 -0.55 8.37 8.05 3hdyA1 LEU 119 HA -0.07 0.26 0.79 -0.75 4.35 4.58 3hdyA1 LEU 119 HB2 -0.04 -0.02 0.16 -0.04 1.64 1.70 3hdyA1 LEU 119 HB3 -0.07 -0.03 -0.02 -0.04 1.64 1.48 3hdyA1 LEU 119 HG -0.03 -0.00 -0.19 -0.04 1.64 1.38 3hdyA1 LEU 119 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.79 3hdyA1 LEU 119 HD23 -0.09 0.05 -0.20 -0.04 0.89 0.61 3hdyA1 LEU 120 H -0.01 0.69 0.20 -0.55 8.37 8.70 3hdyA1 LEU 120 HA -0.00 0.17 0.82 -0.75 4.35 4.58 3hdyA1 LEU 120 HB2 0.16 0.02 0.08 -0.04 1.64 1.86 3hdyA1 LEU 120 HB3 0.13 0.04 0.05 -0.04 1.64 1.81 3hdyA1 LEU 120 HG 0.02 0.01 0.04 -0.04 1.64 1.68 3hdyA1 LEU 120 HD13 -0.01 0.02 -0.33 -0.04 0.93 0.56 3hdyA1 LEU 120 HD23 0.07 0.01 -0.03 -0.04 0.89 0.89 3hdyA1 PRO 121 HA -0.05 0.19 0.54 -0.51 4.44 4.62 3hdyA1 PRO 121 HB2 -0.06 -0.04 0.00 -0.04 2.28 2.14 3hdyA1 PRO 121 HB3 -0.06 0.09 0.06 -0.04 2.02 2.07 3hdyA1 PRO 121 HG2 -0.05 -0.13 -0.02 -0.04 2.03 1.79 3hdyA1 PRO 121 HG3 -0.04 0.09 0.04 -0.04 2.03 2.08 3hdyA1 PRO 121 HD2 -0.03 -0.01 0.13 -0.04 3.68 3.73 3hdyA1 PRO 121 HD3 -0.02 0.21 0.21 -0.04 3.65 4.01 3hdyA1 ILE 122 H -0.03 0.45 0.16 -0.55 8.25 8.27 3hdyA1 ILE 122 HA -0.12 -0.03 -0.03 -0.75 4.18 3.24 3hdyA1 ILE 122 HB 0.02 0.04 -0.16 -0.04 1.89 1.75 3hdyA1 ILE 122 HG12 -0.12 -0.01 -0.10 -0.04 1.49 1.22 3hdyA1 ILE 122 HG13 -0.02 0.07 -0.29 -0.04 1.21 0.93 3hdyA1 ILE 122 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 3hdyA1 ILE 122 HD13 -0.23 -0.05 -0.02 -0.04 0.88 0.53 3hdyA1 PRO 123 HA -0.12 0.00 0.30 -0.51 4.44 4.12 3hdyA1 PRO 123 HB2 -0.12 -0.04 -0.17 -0.04 2.28 1.91 3hdyA1 PRO 123 HB3 -0.13 0.48 0.02 -0.04 2.02 2.35 3hdyA1 PRO 123 HG2 -0.24 0.04 0.02 -0.04 2.03 1.80 3hdyA1 PRO 123 HG3 -0.35 0.01 0.12 -0.04 2.03 1.78 3hdyA1 PRO 123 HD2 -0.13 0.21 0.00 -0.04 3.68 3.72 3hdyA1 PRO 123 HD3 -0.42 0.04 0.42 -0.04 3.65 3.66 3hdyA1 ILE 124 H -0.12 0.15 0.14 -0.55 8.25 7.86 3hdyA1 ILE 124 HA -0.26 0.16 0.56 -0.75 4.18 3.89 3hdyA1 ILE 124 HB -0.13 -0.04 0.16 -0.04 1.89 1.84 3hdyA1 ILE 124 HG12 -1.03 0.07 0.03 -0.04 1.49 0.53 3hdyA1 ILE 124 HG13 -0.33 -0.02 0.08 -0.04 1.21 0.89 3hdyA1 ILE 124 HG23 -0.05 -0.00 -0.08 -0.04 0.93 0.75 3hdyA1 ILE 124 HD13 -0.07 -0.01 -0.05 -0.04 0.88 0.71 3hdyA1 ASN 125 H -0.08 0.09 0.22 -0.55 8.53 8.21 3hdyA1 ASN 125 HA 0.04 0.38 0.62 -0.75 4.76 5.05 3hdyA1 ASN 125 HB2 -0.03 0.13 0.07 -0.04 2.88 3.01 3hdyA1 ASN 125 HB3 -0.05 0.21 -0.29 -0.04 2.79 2.62 3hdyA1 ASN 125 HD21 -0.05 -0.04 -0.30 -0.04 7.03 6.59 3hdyA1 ASN 125 HD22 -0.06 0.39 -0.54 -0.04 7.74 7.49 3hdyA1 LEU 126 H -0.03 0.59 0.02 -0.55 8.37 8.40 3hdyA1 LEU 126 HA -0.09 0.05 0.30 -0.75 4.35 3.86 3hdyA1 LEU 126 HB2 -0.07 0.23 -0.11 -0.04 1.64 1.65 3hdyA1 LEU 126 HB3 -0.07 -0.05 -0.08 -0.04 1.64 1.40 3hdyA1 LEU 126 HG -0.11 0.07 -0.08 -0.04 1.64 1.49 3hdyA1 LEU 126 HD13 -0.08 -0.03 -0.14 -0.04 0.93 0.64 3hdyA1 LEU 126 HD23 -0.12 -0.00 -0.11 -0.04 0.89 0.62 3hdyA1 ASP 127 H -0.05 0.15 -0.14 -0.55 8.40 7.81 3hdyA1 ASP 127 HA -0.05 0.08 0.43 -0.75 4.63 4.33 3hdyA1 ASP 127 HB2 -0.05 0.03 0.03 -0.04 2.71 2.68 3hdyA1 ASP 127 HB3 -0.04 0.07 0.01 -0.04 2.70 2.70 3hdyA1 THR 128 H -0.06 0.06 -0.31 -0.55 8.28 7.42 3hdyA1 THR 128 HA -0.04 0.08 0.45 -0.75 4.39 4.13 3hdyA1 THR 128 HB -0.11 0.05 0.19 -0.04 4.32 4.41 3hdyA1 THR 128 HG23 -0.23 -0.01 -0.01 -0.04 1.22 0.93 3hdyA1 VAL 129 H -0.06 0.45 -0.14 -0.55 8.24 7.94 3hdyA1 VAL 129 HA -0.12 0.06 0.41 -0.75 4.13 3.72 3hdyA1 VAL 129 HB -0.19 0.05 0.15 -0.04 2.12 2.09 3hdyA1 VAL 129 HG13 -0.38 -0.02 -0.12 -0.04 0.97 0.40 3hdyA1 VAL 129 HG23 0.04 0.06 0.00 -0.04 0.95 1.01 3hdyA1 ASN 130 H -0.11 0.62 0.04 -0.55 8.53 8.53 3hdyA1 ASN 130 HA -0.08 -0.16 0.35 -0.75 4.76 4.12 3hdyA1 ASN 130 HB2 -0.07 0.05 0.15 -0.04 2.88 2.97 3hdyA1 ASN 130 HB3 -0.05 0.13 -0.03 -0.04 2.79 2.80 3hdyA1 ASN 130 HD21 -0.07 0.35 -0.07 -0.04 7.03 7.21 3hdyA1 ASN 130 HD22 -0.06 -0.03 -0.08 -0.04 7.74 7.53 3hdyA1 ARG 131 H -0.06 0.59 -0.18 -0.55 8.46 8.26 3hdyA1 ARG 131 HA -0.03 0.04 0.39 -0.75 4.34 3.99 3hdyA1 ARG 131 HB2 -0.04 0.10 0.13 -0.04 1.90 2.06 3hdyA1 ARG 131 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.73 3hdyA1 ARG 131 HG2 -0.03 -0.04 0.04 -0.04 1.67 1.59 3hdyA1 ARG 131 HG3 -0.04 0.05 0.13 -0.04 1.67 1.76 3hdyA1 ARG 131 HD2 -0.03 -0.07 0.01 -0.04 3.22 3.10 3hdyA1 ARG 131 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3hdyA1 LEU 132 H -0.11 0.39 -0.22 -0.55 8.37 7.88 3hdyA1 LEU 132 HA -0.08 0.07 0.45 -0.75 4.35 4.03 3hdyA1 LEU 132 HB2 -0.10 0.02 0.14 -0.04 1.64 1.66 3hdyA1 LEU 132 HB3 -0.46 0.03 0.21 -0.04 1.64 1.37 3hdyA1 LEU 132 HG -0.58 -0.00 -0.28 -0.04 1.64 0.74 3hdyA1 LEU 132 HD13 -0.07 -0.00 -0.01 -0.04 0.93 0.81 3hdyA1 LEU 132 HD23 -0.21 -0.03 -0.06 -0.04 0.89 0.55 3hdyA1 TYR 133 H -0.11 0.50 -0.02 -0.55 8.29 8.10 3hdyA1 TYR 133 HA 0.02 0.15 0.64 -0.75 4.56 4.62 3hdyA1 TYR 133 HB2 -0.06 -0.00 0.01 -0.04 3.06 2.97 3hdyA1 TYR 133 HB3 0.01 -0.03 0.09 -0.04 2.98 3.00 3hdyA1 TYR 133 HD2 -0.03 0.03 -0.05 -0.04 7.15 7.06 3hdyA1 TYR 133 HE2 0.21 -0.02 -0.06 -0.04 6.85 6.95 3hdyA1 GLY 134 H 0.02 0.22 -0.48 -0.55 8.43 7.65 3hdyA1 GLY 134 HA2 0.01 0.06 0.34 -0.51 4.01 3.91 3hdyA1 GLY 134 HA3 0.03 -0.02 0.43 -0.51 4.01 3.93 3hdyA1 LEU 135 H 0.00 0.29 0.06 -0.55 8.37 8.18 3hdyA1 LEU 135 HA -0.01 0.20 0.75 -0.75 4.35 4.54 3hdyA1 LEU 135 HB2 -0.09 -0.04 -0.03 -0.04 1.64 1.45 3hdyA1 LEU 135 HB3 -0.09 -0.21 0.08 -0.04 1.64 1.38 3hdyA1 LEU 135 HG 0.06 0.06 -0.23 -0.04 1.64 1.50 3hdyA1 LEU 135 HD13 -0.25 -0.02 -0.08 -0.04 0.93 0.54 3hdyA1 LEU 135 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 3hdyA1 ASN 136 H -0.04 0.12 0.04 -0.55 8.53 8.10 3hdyA1 ASN 136 HA -0.03 0.22 0.72 -0.75 4.76 4.91 3hdyA1 ASN 136 HB2 -0.01 -0.01 0.03 -0.04 2.88 2.85 3hdyA1 ASN 136 HB3 -0.01 -0.04 0.19 -0.04 2.79 2.88 3hdyA1 ASN 136 HD21 -0.01 0.01 -0.11 -0.04 7.03 6.89 3hdyA1 ASN 136 HD22 -0.01 -0.01 -0.18 -0.04 7.74 7.50 3hdyA1 LEU 137 H -0.09 0.09 -0.08 -0.55 8.37 7.74 3hdyA1 LEU 137 HA -0.04 0.04 0.49 -0.75 4.35 4.09 3hdyA1 LEU 137 HB2 -0.16 0.03 0.02 -0.04 1.64 1.49 3hdyA1 LEU 137 HB3 -0.10 -0.05 0.03 -0.04 1.64 1.47 3hdyA1 LEU 137 HG -0.18 -0.05 0.01 -0.04 1.64 1.37 3hdyA1 LEU 137 HD13 -0.45 0.02 -0.10 -0.04 0.93 0.36 3hdyA1 LEU 137 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.74 3hdyA1 THR 138 H 0.01 0.07 0.22 -0.55 8.28 8.03 3hdyA1 THR 138 HA -0.01 0.25 0.77 -0.75 4.39 4.65 3hdyA1 THR 138 HB 0.16 -0.01 0.20 -0.04 4.32 4.63 3hdyA1 THR 138 HG23 0.06 0.06 0.08 -0.04 1.22 1.37 3hdyA1 SER 139 H -0.11 0.21 0.16 -0.55 8.46 8.18 3hdyA1 SER 139 HA -0.15 0.24 0.51 -0.75 4.49 4.33 3hdyA1 SER 139 HB2 -0.60 -0.06 0.15 -0.04 3.95 3.40 3hdyA1 SER 139 HB3 -0.36 0.03 -0.02 -0.04 3.93 3.55 3hdyA1 PHE 140 H -0.18 0.09 -0.13 -0.55 8.34 7.57 3hdyA1 PHE 140 HA -0.01 0.12 0.35 -0.75 4.62 4.33 3hdyA1 PHE 140 HB2 -0.01 -0.00 0.00 -0.04 3.15 3.09 3hdyA1 PHE 140 HB3 -0.01 0.07 0.07 -0.04 3.06 3.16 3hdyA1 PHE 140 HD2 -0.01 -0.01 0.04 -0.04 7.28 7.26 3hdyA1 PHE 140 HE2 -0.01 0.03 0.02 -0.04 7.38 7.39 3hdyA1 PHE 140 HZ -0.01 0.04 0.02 -0.04 7.32 7.33 3hdyA1 GLN 141 H 0.07 0.17 -0.55 -0.55 8.47 7.62 3hdyA1 GLN 141 HA 0.06 0.15 0.61 -0.75 4.36 4.42 3hdyA1 GLN 141 HB2 -0.01 0.05 0.21 -0.04 2.15 2.36 3hdyA1 GLN 141 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 3hdyA1 GLN 141 HG2 0.05 0.09 -0.00 -0.04 2.40 2.50 3hdyA1 GLN 141 HG3 0.09 -0.10 0.05 -0.04 2.39 2.38 3hdyA1 GLN 141 HE21 0.01 0.08 0.02 -0.04 6.97 7.03 3hdyA1 GLN 141 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 3hdyA1 VAL 142 H -0.08 0.56 0.03 -0.55 8.24 8.20 3hdyA1 VAL 142 HA -0.21 0.01 0.38 -0.75 4.13 3.56 3hdyA1 VAL 142 HB -0.21 0.03 0.09 -0.04 2.12 1.98 3hdyA1 VAL 142 HG13 -0.13 0.10 0.00 -0.04 0.97 0.89 3hdyA1 VAL 142 HG23 -0.69 -0.01 0.04 -0.04 0.95 0.25 3hdyA1 GLU 143 H -0.02 0.20 -0.62 -0.55 8.60 7.62 3hdyA1 GLU 143 HA 0.12 0.11 0.57 -0.75 4.29 4.34 3hdyA1 GLU 143 HB2 0.03 0.00 0.06 -0.04 2.09 2.15 3hdyA1 GLU 143 HB3 0.06 0.12 0.07 -0.04 1.99 2.20 3hdyA1 GLU 143 HG2 0.07 0.02 -0.19 -0.04 2.34 2.19 3hdyA1 GLU 143 HG3 0.09 0.01 0.03 -0.04 2.34 2.43 3hdyA1 GLU 144 H 0.05 0.24 -0.05 -0.55 8.60 8.29 3hdyA1 GLU 144 HA 0.05 0.06 0.53 -0.75 4.29 4.17 3hdyA1 GLU 144 HB2 0.05 0.07 0.19 -0.04 2.09 2.37 3hdyA1 GLU 144 HB3 0.04 -0.01 0.06 -0.04 1.99 2.04 3hdyA1 GLU 144 HG2 0.04 -0.01 0.06 -0.04 2.34 2.39 3hdyA1 GLU 144 HG3 0.06 0.03 0.14 -0.04 2.34 2.52 3hdyA1 PHE 145 H 0.10 0.60 -0.10 -0.55 8.34 8.39 3hdyA1 PHE 145 HA -0.04 0.03 0.35 -0.75 4.62 4.21 3hdyA1 PHE 145 HB2 -0.11 -0.04 0.01 -0.04 3.15 2.97 3hdyA1 PHE 145 HB3 -0.31 0.02 0.15 -0.04 3.06 2.88 3hdyA1 PHE 145 HD2 -0.29 0.03 -0.09 -0.04 7.28 6.89 3hdyA1 PHE 145 HE2 0.08 0.01 -0.06 -0.04 7.38 7.37 3hdyA1 PHE 145 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.19 3hdyA1 PHE 146 H 0.02 0.54 -0.14 -0.55 8.34 8.20 3hdyA1 PHE 146 HA -0.05 -0.02 0.37 -0.75 4.62 4.17 3hdyA1 PHE 146 HB2 0.06 0.03 0.19 -0.04 3.15 3.39 3hdyA1 PHE 146 HB3 0.03 0.30 0.10 -0.04 3.06 3.45 3hdyA1 PHE 146 HD2 0.13 -0.04 -0.00 -0.04 7.28 7.32 3hdyA1 PHE 146 HE2 0.13 0.04 -0.08 -0.04 7.38 7.44 3hdyA1 PHE 146 HZ 0.02 -0.05 -0.11 -0.04 7.32 7.15 3hdyA1 ALA 147 H 0.12 0.46 -0.25 -0.55 8.40 8.19 3hdyA1 ALA 147 HA 0.04 0.02 0.38 -0.75 4.34 4.03 3hdyA1 ALA 147 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 3hdyA1 SER 148 H -0.07 0.43 -0.43 -0.55 8.46 7.85 3hdyA1 SER 148 HA -0.05 0.03 0.33 -0.75 4.49 4.05 3hdyA1 SER 148 HB2 -0.07 -0.10 0.11 -0.04 3.95 3.85 3hdyA1 SER 148 HB3 -0.06 0.06 0.10 -0.04 3.93 3.98 3hdyA1 VAL 149 H -0.12 0.45 -0.34 -0.55 8.24 7.68 3hdyA1 VAL 149 HA -0.10 0.16 0.95 -0.75 4.13 4.39 3hdyA1 VAL 149 HB -0.09 -0.22 0.10 -0.04 2.12 1.87 3hdyA1 VAL 149 HG13 -0.37 -0.00 -0.13 -0.04 0.97 0.43 3hdyA1 VAL 149 HG23 -0.14 0.04 -0.16 -0.04 0.95 0.65 3hdyA1 ALA 150 H -0.03 0.34 -0.13 -0.55 8.40 8.03 3hdyA1 ALA 150 HA -0.03 -0.10 0.35 -0.75 4.34 3.80 3hdyA1 ALA 150 HB3 -0.02 0.08 -0.14 -0.04 1.41 1.29 3hdyA1 GLU 151 H -0.05 0.35 0.25 -0.55 8.60 8.60 3hdyA1 GLU 151 HA -0.04 0.12 0.80 -0.75 4.29 4.41 3hdyA1 GLU 151 HB2 -0.08 -0.08 -0.01 -0.04 2.09 1.88 3hdyA1 GLU 151 HB3 -0.05 0.03 -0.02 -0.04 1.99 1.91 3hdyA1 GLU 151 HG2 -0.04 0.07 0.03 -0.04 2.34 2.36 3hdyA1 GLU 151 HG3 -0.04 -0.03 0.10 -0.04 2.34 2.32 3hdyA1 LYS 152 H -0.03 0.12 0.10 -0.55 8.42 8.05 3hdyA1 LYS 152 HA -0.04 0.16 0.58 -0.75 4.32 4.26 3hdyA1 LYS 152 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.89 3hdyA1 LYS 152 HB3 -0.03 -0.03 -0.11 -0.04 1.79 1.58 3hdyA1 LYS 152 HG2 -0.02 0.09 -0.05 -0.04 1.46 1.43 3hdyA1 LYS 152 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.36 3hdyA1 LYS 152 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 3hdyA1 LYS 152 HD3 -0.03 -0.08 0.04 -0.04 1.68 1.57 3hdyA1 LYS 152 HE2 -0.04 0.05 -0.22 -0.04 2.99 2.74 3hdyA1 LYS 152 HE3 -0.02 0.04 -0.08 -0.04 2.99 2.89 3hdyA1 VAL 153 H -0.04 0.29 0.10 -0.55 8.24 8.04 3hdyA1 VAL 153 HA -0.04 0.13 0.83 -0.75 4.13 4.29 3hdyA1 VAL 153 HB -0.05 0.04 -0.03 -0.04 2.12 2.04 3hdyA1 VAL 153 HG13 -0.04 -0.09 -0.35 -0.04 0.97 0.45 3hdyA1 VAL 153 HG23 -0.07 0.03 -0.27 -0.04 0.95 0.60 3hdyA1 GLU 154 H -0.03 0.16 0.06 -0.55 8.60 8.25 3hdyA1 GLU 154 HA -0.02 0.08 0.38 -0.75 4.29 3.98 3hdyA1 GLU 154 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.16 3hdyA1 GLU 154 HB3 -0.02 0.02 0.02 -0.04 1.99 1.97 3hdyA1 GLU 154 HG2 -0.01 0.00 0.00 -0.04 2.34 2.29 3hdyA1 GLU 154 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 3hdyA1 GLN 155 H -0.03 0.09 -0.21 -0.55 8.47 7.78 3hdyA1 GLN 155 HA -0.02 0.15 0.57 -0.75 4.36 4.31 3hdyA1 GLN 155 HB2 -0.02 0.04 -0.27 -0.04 2.15 1.86 3hdyA1 GLN 155 HB3 -0.02 -0.06 -0.02 -0.04 2.02 1.88 3hdyA1 GLN 155 HG2 -0.02 0.06 -0.15 -0.04 2.40 2.25 3hdyA1 GLN 155 HG3 -0.02 0.04 0.07 -0.04 2.39 2.45 3hdyA1 GLN 155 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 3hdyA1 GLN 155 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 3hdyA1 VAL 156 H -0.03 0.22 0.04 -0.55 8.24 7.91 3hdyA1 VAL 156 HA -0.04 -0.05 0.45 -0.75 4.13 3.74 3hdyA1 VAL 156 HB -0.04 0.05 0.08 -0.04 2.12 2.17 3hdyA1 VAL 156 HG13 -0.05 -0.04 -0.24 -0.04 0.97 0.60 3hdyA1 VAL 156 HG23 -0.05 0.04 -0.10 -0.04 0.95 0.80 3hdyA1 ARG 157 H -0.04 -0.09 0.28 -0.55 8.46 8.06 3hdyA1 ARG 157 HA -0.03 0.22 0.94 -0.75 4.34 4.72 3hdyA1 ARG 157 HB2 -0.03 -0.04 0.10 -0.04 1.90 1.90 3hdyA1 ARG 157 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.79 3hdyA1 ARG 157 HG2 -0.02 0.12 -0.32 -0.04 1.67 1.41 3hdyA1 ARG 157 HG3 -0.02 0.17 -0.28 -0.04 1.67 1.50 3hdyA1 ARG 157 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.12 3hdyA1 ARG 157 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.13 3hdyA1 THR 158 H -0.04 -0.05 0.27 -0.55 8.28 7.90 3hdyA1 THR 158 HA -0.04 0.42 0.85 -0.75 4.39 4.87 3hdyA1 THR 158 HB -0.02 0.17 0.39 -0.04 4.32 4.82 3hdyA1 THR 158 HG23 -0.03 0.03 0.12 -0.04 1.22 1.30 3hdyA1 SER 159 H -0.03 0.78 0.20 -0.55 8.46 8.87 3hdyA1 SER 159 HA -0.03 0.05 0.52 -0.75 4.49 4.28 3hdyA1 SER 159 HB2 0.01 0.25 0.24 -0.04 3.95 4.40 3hdyA1 SER 159 HB3 0.06 -0.05 0.06 -0.04 3.93 3.96 3hdyA1 GLU 160 H -0.02 0.18 -0.44 -0.55 8.60 7.78 3hdyA1 GLU 160 HA -0.09 0.12 0.49 -0.75 4.29 4.06 3hdyA1 GLU 160 HB2 0.00 -0.08 -0.14 -0.04 2.09 1.83 3hdyA1 GLU 160 HB3 -0.09 0.01 -0.05 -0.04 1.99 1.82 3hdyA1 GLU 160 HG2 -0.35 0.03 -0.13 -0.04 2.34 1.85 3hdyA1 GLU 160 HG3 -0.72 0.01 0.02 -0.04 2.34 1.61 3hdyA1 ASP 161 H -0.08 0.07 -0.29 -0.55 8.40 7.55 3hdyA1 ASP 161 HA -0.12 0.12 0.36 -0.75 4.63 4.23 3hdyA1 ASP 161 HB2 -0.06 0.10 0.17 -0.04 2.71 2.88 3hdyA1 ASP 161 HB3 -0.07 0.08 -0.01 -0.04 2.70 2.66 3hdyA1 VAL 162 H -0.09 0.33 -0.14 -0.55 8.24 7.79 3hdyA1 VAL 162 HA -0.09 0.07 0.23 -0.75 4.13 3.58 3hdyA1 VAL 162 HB -0.11 0.08 -0.10 -0.04 2.12 1.95 3hdyA1 VAL 162 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.83 3hdyA1 VAL 162 HG23 -0.09 0.02 0.02 -0.04 0.95 0.85 3hdyA1 VAL 163 H -0.16 0.18 -0.45 -0.55 8.24 7.26 3hdyA1 VAL 163 HA -0.28 0.16 0.45 -0.75 4.13 3.71 3hdyA1 VAL 163 HB -0.07 -0.04 0.15 -0.04 2.12 2.12 3hdyA1 VAL 163 HG13 -0.14 -0.01 -0.13 -0.04 0.97 0.64 3hdyA1 VAL 163 HG23 -0.67 0.04 -0.00 -0.04 0.95 0.27 3hdyA1 VAL 164 H -0.24 0.44 0.04 -0.55 8.24 7.93 3hdyA1 VAL 164 HA -0.11 -0.03 0.24 -0.75 4.13 3.48 3hdyA1 VAL 164 HB -0.30 0.38 0.17 -0.04 2.12 2.33 3hdyA1 VAL 164 HG13 -0.13 0.00 -0.16 -0.04 0.97 0.64 3hdyA1 VAL 164 HG23 -0.51 -0.05 -0.02 -0.04 0.95 0.33 3hdyA1 SER 165 H -0.13 0.43 -0.51 -0.55 8.46 7.71 3hdyA1 SER 165 HA -0.07 0.37 0.54 -0.75 4.49 4.58 3hdyA1 SER 165 HB2 -0.06 -0.07 0.13 -0.04 3.95 3.90 3hdyA1 SER 165 HB3 -0.08 -0.10 0.06 -0.04 3.93 3.77 3hdyA1 LYS 166 H -0.12 0.50 -0.31 -0.55 8.42 7.93 3hdyA1 LYS 166 HA -0.09 0.19 0.95 -0.75 4.32 4.61 3hdyA1 LYS 166 HB2 -0.18 0.09 0.19 -0.04 1.87 1.93 3hdyA1 LYS 166 HB3 -0.20 -0.08 -0.00 -0.04 1.79 1.47 3hdyA1 LYS 166 HG2 -0.09 -0.03 -0.05 -0.04 1.46 1.25 3hdyA1 LYS 166 HG3 -0.10 0.01 -0.17 -0.04 1.46 1.16 3hdyA1 LYS 166 HD2 -0.14 0.09 0.03 -0.04 1.69 1.64 3hdyA1 LYS 166 HD3 -0.11 -0.08 0.01 -0.04 1.68 1.46 3hdyA1 LYS 166 HE2 -0.07 -0.05 -0.01 -0.04 2.99 2.82 3hdyA1 LYS 166 HE3 -0.08 -0.01 -0.00 -0.04 2.99 2.86 3hdyA1 VAL 167 H -0.15 0.37 0.16 -0.55 8.24 8.07 3hdyA1 VAL 167 HA -0.28 0.26 0.99 -0.75 4.13 4.35 3hdyA1 VAL 167 HB -0.10 -0.07 0.10 -0.04 2.12 2.00 3hdyA1 VAL 167 HG13 -0.94 0.00 -0.16 -0.04 0.97 -0.16 3hdyA1 VAL 167 HG23 -0.06 0.02 -0.11 -0.04 0.95 0.76 3hdyA1 GLY 168 H -0.05 0.17 0.01 -0.55 8.43 8.02 3hdyA1 GLY 168 HA2 -0.01 0.20 0.43 -0.51 4.01 4.12 3hdyA1 GLY 168 HA3 0.04 0.16 0.35 -0.51 4.01 4.05 3hdyA1 ARG 169 H 0.03 0.33 0.22 -0.55 8.46 8.48 3hdyA1 ARG 169 HA 0.10 0.01 0.37 -0.75 4.34 4.07 3hdyA1 ARG 169 HB2 0.01 0.04 0.16 -0.04 1.90 2.07 3hdyA1 ARG 169 HB3 0.05 0.05 0.18 -0.04 1.80 2.05 3hdyA1 ARG 169 HG2 0.06 0.06 0.01 -0.04 1.67 1.75 3hdyA1 ARG 169 HG3 0.12 -0.00 -0.20 -0.04 1.67 1.55 3hdyA1 ARG 169 HD2 0.10 0.03 0.02 -0.04 3.22 3.33 3hdyA1 ARG 169 HD3 0.21 -0.08 0.09 -0.04 3.22 3.39 3hdyA1 ASP 170 H 0.13 0.17 -0.07 -0.55 8.40 8.08 3hdyA1 ASP 170 HA 0.16 0.09 0.35 -0.75 4.63 4.48 3hdyA1 ASP 170 HB2 0.12 0.02 0.09 -0.04 2.71 2.90 3hdyA1 ASP 170 HB3 0.21 0.03 0.07 -0.04 2.70 2.97 3hdyA1 LEU 171 H 0.26 0.21 -0.16 -0.55 8.37 8.14 3hdyA1 LEU 171 HA 0.37 0.10 0.48 -0.75 4.35 4.55 3hdyA1 LEU 171 HB2 0.23 0.18 -0.03 -0.04 1.64 1.97 3hdyA1 LEU 171 HB3 0.22 -0.03 -0.05 -0.04 1.64 1.75 3hdyA1 LEU 171 HG 0.44 -0.05 0.02 -0.04 1.64 2.00 3hdyA1 LEU 171 HD13 0.50 0.06 0.03 -0.04 0.93 1.48 3hdyA1 LEU 171 HD23 0.29 -0.00 -0.05 -0.04 0.89 1.10 3hdyA1 TYR 172 H 0.30 0.52 -0.25 -0.55 8.29 8.31 3hdyA1 TYR 172 HA 0.28 -0.00 0.40 -0.75 4.56 4.49 3hdyA1 TYR 172 HB2 0.02 -0.01 0.00 -0.04 3.06 3.03 3hdyA1 TYR 172 HB3 0.08 0.15 0.18 -0.04 2.98 3.34 3hdyA1 TYR 172 HD2 0.00 0.08 0.03 -0.04 7.15 7.23 3hdyA1 TYR 172 HE2 0.04 0.03 -0.03 -0.04 6.85 6.84 3hdyA1 ASN 173 H 0.26 0.70 -0.08 -0.55 8.53 8.86 3hdyA1 ASN 173 HA -0.15 -0.11 0.39 -0.75 4.76 4.13 3hdyA1 ASN 173 HB2 0.12 0.15 0.15 -0.04 2.88 3.27 3hdyA1 ASN 173 HB3 0.06 -0.01 0.04 -0.04 2.79 2.83 3hdyA1 ASN 173 HD21 0.14 -0.06 -0.01 -0.04 7.03 7.06 3hdyA1 ASN 173 HD22 0.11 0.01 -0.01 -0.04 7.74 7.81 3hdyA1 LYS 174 H 0.15 0.32 -0.50 -0.55 8.42 7.84 3hdyA1 LYS 174 HA -0.07 0.08 0.45 -0.75 4.32 4.04 3hdyA1 LYS 174 HB2 0.18 0.06 0.14 -0.04 1.87 2.20 3hdyA1 LYS 174 HB3 -0.23 -0.06 0.03 -0.04 1.79 1.49 3hdyA1 LYS 174 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.35 3hdyA1 LYS 174 HG3 0.12 0.29 0.07 -0.04 1.46 1.90 3hdyA1 LYS 174 HD2 0.14 -0.01 -0.07 -0.04 1.69 1.71 3hdyA1 LYS 174 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 3hdyA1 LYS 174 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.98 3hdyA1 LYS 174 HE3 0.18 -0.03 -0.04 -0.04 2.99 3.05 3hdyA1 PHE 175 H 0.24 0.38 0.02 -0.55 8.34 8.43 3hdyA1 PHE 175 HA -0.14 0.22 0.93 -0.75 4.62 4.88 3hdyA1 PHE 175 HB2 0.01 0.06 0.05 -0.04 3.15 3.23 3hdyA1 PHE 175 HB3 -0.48 -0.03 -0.00 -0.04 3.06 2.52 3hdyA1 PHE 175 HD2 -0.07 0.03 -0.03 -0.04 7.28 7.17 3hdyA1 PHE 175 HE2 -0.07 0.02 -0.11 -0.04 7.38 7.18 3hdyA1 PHE 175 HZ -0.08 0.02 -0.06 -0.04 7.32 7.15 3hdyA1 PHE 176 H 0.14 0.47 0.17 -0.55 8.34 8.57 3hdyA1 PHE 176 HA 0.06 0.24 1.03 -0.75 4.62 5.19 3hdyA1 PHE 176 HB2 -0.12 0.02 0.19 -0.04 3.15 3.20 3hdyA1 PHE 176 HB3 0.03 -0.06 -0.01 -0.04 3.06 2.99 3hdyA1 PHE 176 HD2 0.10 -0.03 -0.01 -0.04 7.28 7.30 3hdyA1 PHE 176 HE2 -0.02 0.03 -0.01 -0.04 7.38 7.34 3hdyA1 PHE 176 HZ -0.06 0.10 -0.05 -0.04 7.32 7.27 3hdyA1 ARG 177 H -0.33 0.47 0.15 -0.55 8.46 8.20 3hdyA1 ARG 177 HA -0.10 -0.04 0.26 -0.75 4.34 3.71 3hdyA1 ARG 177 HB2 -0.89 -0.03 0.03 -0.04 1.90 0.97 3hdyA1 ARG 177 HB3 -0.16 0.15 0.13 -0.04 1.80 1.87 3hdyA1 ARG 177 HG2 0.02 0.02 0.01 -0.04 1.67 1.68 3hdyA1 ARG 177 HG3 0.10 -0.11 0.06 -0.04 1.67 1.68 3hdyA1 ARG 177 HD2 0.13 -0.02 0.01 -0.04 3.22 3.29 3hdyA1 ARG 177 HD3 0.21 -0.02 0.02 -0.04 3.22 3.38 3hdyA1 GLY 178 H -0.03 0.21 -0.17 -0.55 8.43 7.90 3hdyA1 GLY 178 HA2 0.01 0.00 0.45 -0.51 4.01 3.96 3hdyA1 GLY 178 HA3 0.00 0.21 0.29 -0.51 4.01 4.00 3hdyA1 TYR 179 H 0.14 0.01 -0.29 -0.55 8.29 7.61 3hdyA1 TYR 179 HA 0.00 0.18 0.47 -0.75 4.56 4.46 3hdyA1 TYR 179 HB2 -0.04 -0.01 0.12 -0.04 3.06 3.09 3hdyA1 TYR 179 HB3 0.01 0.02 0.17 -0.04 2.98 3.14 3hdyA1 TYR 179 HD2 0.05 -0.02 -0.22 -0.04 7.15 6.92 3hdyA1 TYR 179 HE2 0.03 0.02 -0.04 -0.04 6.85 6.81 3hdyA1 THR 180 H 0.29 0.71 0.02 -0.55 8.28 8.75 3hdyA1 THR 180 HA 0.49 -0.00 0.39 -0.75 4.39 4.52 3hdyA1 THR 180 HB 0.22 0.03 0.09 -0.04 4.32 4.62 3hdyA1 THR 180 HG23 0.28 0.00 -0.16 -0.04 1.22 1.30 3hdyA1 ARG 181 H 0.12 0.50 -0.13 -0.55 8.46 8.40 3hdyA1 ARG 181 HA 0.13 0.13 0.29 -0.75 4.34 4.13 3hdyA1 ARG 181 HB2 0.04 0.17 0.14 -0.04 1.90 2.21 3hdyA1 ARG 181 HB3 0.05 -0.05 -0.08 -0.04 1.80 1.67 3hdyA1 ARG 181 HG2 0.08 -0.13 -0.16 -0.04 1.67 1.41 3hdyA1 ARG 181 HG3 0.08 0.19 0.15 -0.04 1.67 2.04 3hdyA1 ARG 181 HD2 0.04 0.06 -0.04 -0.04 3.22 3.23 3hdyA1 ARG 181 HD3 0.05 -0.03 -0.06 -0.04 3.22 3.14 3hdyA1 LYS 182 H -0.01 0.42 -0.41 -0.55 8.42 7.87 3hdyA1 LYS 182 HA -0.04 0.01 0.46 -0.75 4.32 3.99 3hdyA1 LYS 182 HB2 -0.08 0.03 0.10 -0.04 1.87 1.88 3hdyA1 LYS 182 HB3 -0.22 0.09 0.19 -0.04 1.79 1.81 3hdyA1 LYS 182 HG2 -0.19 -0.08 -0.13 -0.04 1.46 1.02 3hdyA1 LYS 182 HG3 -0.09 -0.09 0.08 -0.04 1.46 1.31 3hdyA1 LYS 182 HD2 -0.12 0.23 -0.14 -0.04 1.69 1.62 3hdyA1 LYS 182 HD3 -0.09 -0.12 -0.05 -0.04 1.68 1.38 3hdyA1 LYS 182 HE2 -0.12 -0.03 -0.07 -0.04 2.99 2.74 3hdyA1 LYS 182 HE3 -0.21 -0.18 -0.13 -0.04 2.99 2.42 3hdyA1 GLN 183 H -0.17 0.53 0.05 -0.55 8.47 8.34 3hdyA1 GLN 183 HA -0.37 0.03 0.45 -0.75 4.36 3.71 3hdyA1 GLN 183 HB2 -0.52 -0.02 0.09 -0.04 2.15 1.66 3hdyA1 GLN 183 HB3 -0.29 0.01 0.17 -0.04 2.02 1.87 3hdyA1 GLN 183 HG2 -0.83 -0.06 -0.06 -0.04 2.40 1.41 3hdyA1 GLN 183 HG3 -1.92 0.02 -0.33 -0.04 2.39 0.12 3hdyA1 GLN 183 HE21 -1.16 -0.02 -0.07 -0.04 6.97 5.68 3hdyA1 GLN 183 HE22 -2.01 -0.02 -0.08 -0.04 7.69 5.54 3hdyA1 TRP 184 H 0.14 0.53 -0.02 -0.55 7.97 8.07 3hdyA1 TRP 184 HA -0.05 0.17 0.69 -0.75 4.62 4.68 3hdyA1 TRP 184 HB2 0.02 -0.01 -0.00 -0.04 3.23 3.20 3hdyA1 TRP 184 HB3 0.00 -0.04 -0.02 -0.04 3.23 3.14 3hdyA1 TRP 184 HD1 0.06 0.16 0.09 -0.04 7.22 7.50 3hdyA1 TRP 184 HE1 0.15 -0.03 -0.05 -0.04 10.20 10.23 3hdyA1 TRP 184 HE3 -0.03 -0.00 -0.04 -0.04 7.59 7.47 3hdyA1 TRP 184 HZ2 0.23 -0.01 -0.03 -0.04 7.44 7.59 3hdyA1 TRP 184 HZ3 -0.07 0.14 -0.12 -0.04 7.13 7.04 3hdyA1 TRP 184 HH2 -0.39 0.01 0.02 -0.04 7.19 6.79 3hdyA1 GLY 185 H 0.12 0.37 -0.19 -0.55 8.43 8.17 3hdyA1 GLY 185 HA2 0.07 0.16 0.34 -0.51 4.01 4.07 3hdyA1 GLY 185 HA3 0.08 0.04 0.61 -0.51 4.01 4.22 3hdyA1 LEU 186 H 0.21 0.16 -0.14 -0.55 8.37 8.06 3hdyA1 LEU 186 HA 0.08 0.12 0.78 -0.75 4.35 4.58 3hdyA1 LEU 186 HB2 0.13 -0.02 -0.20 -0.04 1.64 1.50 3hdyA1 LEU 186 HB3 0.04 0.01 -0.18 -0.04 1.64 1.47 3hdyA1 LEU 186 HG 0.04 -0.07 -0.01 -0.04 1.64 1.56 3hdyA1 LEU 186 HD13 0.09 0.06 -0.24 -0.04 0.93 0.80 3hdyA1 LEU 186 HD23 0.05 0.03 -0.11 -0.04 0.89 0.81 3hdyA1 ASP 187 H 0.06 0.13 0.10 -0.55 8.40 8.14 3hdyA1 ASP 187 HA 0.10 0.22 0.59 -0.75 4.63 4.78 3hdyA1 ASP 187 HB2 0.06 0.12 0.13 -0.04 2.71 2.98 3hdyA1 ASP 187 HB3 0.06 -0.13 0.08 -0.04 2.70 2.67 3hdyA1 PRO 188 HA 0.06 0.17 0.35 -0.51 4.44 4.50 3hdyA1 PRO 188 HB2 0.27 -0.06 -0.13 -0.04 2.28 2.32 3hdyA1 PRO 188 HB3 0.21 0.06 -0.17 -0.04 2.02 2.08 3hdyA1 PRO 188 HG2 0.25 0.01 -0.00 -0.04 2.03 2.25 3hdyA1 PRO 188 HG3 0.19 0.14 -0.01 -0.04 2.03 2.30 3hdyA1 PRO 188 HD2 0.19 0.07 0.21 -0.04 3.68 4.11 3hdyA1 PRO 188 HD3 0.13 0.32 0.24 -0.04 3.65 4.31 3hdyA1 SER 189 H 0.08 0.15 -0.39 -0.55 8.46 7.75 3hdyA1 SER 189 HA -0.00 -0.09 0.60 -0.75 4.49 4.24 3hdyA1 SER 189 HB2 0.00 0.06 0.07 -0.04 3.95 4.04 3hdyA1 SER 189 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 3hdyA1 GLU 190 H 0.02 0.52 -0.34 -0.55 8.60 8.25 3hdyA1 GLU 190 HA -0.01 0.12 0.69 -0.75 4.29 4.34 3hdyA1 GLU 190 HB2 0.02 0.10 0.08 -0.04 2.09 2.24 3hdyA1 GLU 190 HB3 0.01 0.02 0.17 -0.04 1.99 2.15 3hdyA1 GLU 190 HG2 0.02 0.04 0.00 -0.04 2.34 2.35 3hdyA1 GLU 190 HG3 0.03 -0.14 -0.05 -0.04 2.34 2.14 3hdyA1 LEU 191 H -0.04 0.19 -0.48 -0.55 8.37 7.49 3hdyA1 LEU 191 HA -0.14 0.26 0.93 -0.75 4.35 4.65 3hdyA1 LEU 191 HB2 -0.16 -0.11 0.06 -0.04 1.64 1.40 3hdyA1 LEU 191 HB3 -0.33 0.06 0.11 -0.04 1.64 1.43 3hdyA1 LEU 191 HG -0.15 -0.01 -0.45 -0.04 1.64 0.99 3hdyA1 LEU 191 HD13 -0.67 -0.02 -0.12 -0.04 0.93 0.08 3hdyA1 LEU 191 HD23 -0.37 0.06 -0.09 -0.04 0.89 0.45 3hdyA1 ASP 192 H -0.12 0.72 0.29 -0.55 8.40 8.74 3hdyA1 ASP 192 HA -0.05 0.17 0.57 -0.75 4.63 4.57 3hdyA1 ASP 192 HB2 -0.05 -0.01 -0.11 -0.04 2.71 2.50 3hdyA1 ASP 192 HB3 -0.06 -0.02 0.01 -0.04 2.70 2.59 3hdyA1 ALA 193 H -0.04 0.60 0.23 -0.55 8.40 8.65 3hdyA1 ALA 193 HA -0.04 -0.00 -0.17 -0.75 4.34 3.37 3hdyA1 ALA 193 HB3 -0.04 -0.01 -0.18 -0.04 1.41 1.14 3hdyA1 SER 194 H -0.02 0.07 -0.41 -0.55 8.46 7.55 3hdyA1 SER 194 HA -0.01 0.08 0.14 -0.75 4.49 3.95 3hdyA1 SER 194 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 3hdyA1 SER 194 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 3hdyA1 VAL 195 H -0.03 0.40 -0.49 -0.55 8.24 7.57 3hdyA1 VAL 195 HA 0.14 0.11 0.35 -0.75 4.13 3.98 3hdyA1 VAL 195 HB -0.08 -0.04 0.11 -0.04 2.12 2.06 3hdyA1 VAL 195 HG13 0.09 0.01 -0.10 -0.04 0.97 0.93 3hdyA1 VAL 195 HG23 -0.26 0.01 0.05 -0.04 0.95 0.71 3hdyA1 THR 196 H 0.03 0.14 0.05 -0.55 8.28 7.96 3hdyA1 THR 196 HA 0.21 0.17 0.63 -0.75 4.39 4.65 3hdyA1 THR 196 HB -0.02 0.03 0.11 -0.04 4.32 4.40 3hdyA1 THR 196 HG23 0.25 -0.01 0.01 -0.04 1.22 1.42 3hdyA1 ALA 197 H -0.00 0.30 -0.32 -0.55 8.40 7.83 3hdyA1 ALA 197 HA -0.05 0.11 0.36 -0.75 4.34 4.00 3hdyA1 ALA 197 HB3 -0.03 -0.02 -0.05 -0.04 1.41 1.27 3hdyA1 ARG 198 H 0.03 0.20 -0.77 -0.55 8.46 7.36 3hdyA1 ARG 198 HA -0.02 0.00 0.47 -0.75 4.34 4.03 3hdyA1 ARG 198 HB2 0.05 0.15 0.10 -0.04 1.90 2.16 3hdyA1 ARG 198 HB3 -0.00 -0.08 -0.03 -0.04 1.80 1.65 3hdyA1 ARG 198 HG2 -0.11 -0.12 0.05 -0.04 1.67 1.45 3hdyA1 ARG 198 HG3 -0.07 0.19 0.08 -0.04 1.67 1.83 3hdyA1 ARG 198 HD2 -0.77 -0.07 0.04 -0.04 3.22 2.38 3hdyA1 ARG 198 HD3 -0.05 0.20 0.16 -0.04 3.22 3.49 3hdyA1 VAL 199 H 0.06 0.31 -0.26 -0.55 8.24 7.80 3hdyA1 VAL 199 HA -0.19 0.17 0.80 -0.75 4.13 4.16 3hdyA1 VAL 199 HB 0.26 0.02 0.16 -0.04 2.12 2.52 3hdyA1 VAL 199 HG13 -0.07 0.02 -0.09 -0.04 0.97 0.79 3hdyA1 VAL 199 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.81 3hdyA1 PRO 200 HA -0.07 0.05 0.37 -0.51 4.44 4.28 3hdyA1 PRO 200 HB2 -0.08 0.01 -0.13 -0.04 2.28 2.04 3hdyA1 PRO 200 HB3 -0.08 0.00 0.04 -0.04 2.02 1.94 3hdyA1 PRO 200 HG2 -0.17 0.01 0.00 -0.04 2.03 1.83 3hdyA1 PRO 200 HG3 -0.14 -0.02 0.01 -0.04 2.03 1.84 3hdyA1 PRO 200 HD2 -0.27 0.09 0.32 -0.04 3.68 3.78 3hdyA1 PRO 200 HD3 -0.13 0.28 0.14 -0.04 3.65 3.89 3hdyA1 THR 201 H -0.08 0.15 0.16 -0.55 8.28 7.96 3hdyA1 THR 201 HA -0.08 0.20 0.92 -0.75 4.39 4.67 3hdyA1 THR 201 HB -0.27 0.01 0.01 -0.04 4.32 4.03 3hdyA1 THR 201 HG23 -0.13 0.00 -0.08 -0.04 1.22 0.97 3hdyA1 ARG 202 H -0.03 0.83 0.25 -0.55 8.46 8.96 3hdyA1 ARG 202 HA -0.01 0.16 1.01 -0.75 4.34 4.75 3hdyA1 ARG 202 HB2 -0.03 0.17 0.02 -0.04 1.90 2.02 3hdyA1 ARG 202 HB3 -0.03 -0.30 0.04 -0.04 1.80 1.47 3hdyA1 ARG 202 HG2 -0.05 -0.06 -0.14 -0.04 1.67 1.37 3hdyA1 ARG 202 HG3 -0.06 -0.00 -0.59 -0.04 1.67 0.97 3hdyA1 ARG 202 HD2 -0.08 0.16 -0.23 -0.04 3.22 3.04 3hdyA1 ARG 202 HD3 -0.06 -0.12 -0.11 -0.04 3.22 2.88 3hdyA1 THR 203 H 0.01 0.08 0.20 -0.55 8.28 8.03 3hdyA1 THR 203 HA 0.08 0.23 0.89 -0.75 4.39 4.84 3hdyA1 THR 203 HB -0.04 0.04 0.10 -0.04 4.32 4.38 3hdyA1 THR 203 HG23 0.16 0.03 -0.15 -0.04 1.22 1.22 3hdyA1 ASN 204 H -0.04 -0.01 0.11 -0.55 8.53 8.05 3hdyA1 ASN 204 HA -0.10 0.17 0.73 -0.75 4.76 4.81 3hdyA1 ASN 204 HB2 -0.07 -0.05 0.21 -0.04 2.88 2.93 3hdyA1 ASN 204 HB3 -0.07 0.06 0.12 -0.04 2.79 2.86 3hdyA1 ASN 204 HD21 -0.05 0.09 0.01 -0.04 7.03 7.04 3hdyA1 ASN 204 HD22 -0.05 0.05 0.04 -0.04 7.74 7.73 3hdyA1 ARG 205 H -0.06 0.18 0.11 -0.55 8.46 8.14 3hdyA1 ARG 205 HA -0.05 0.13 0.85 -0.75 4.34 4.51 3hdyA1 ARG 205 HB2 -0.05 0.04 0.10 -0.04 1.90 1.94 3hdyA1 ARG 205 HB3 -0.05 0.06 0.16 -0.04 1.80 1.93 3hdyA1 ARG 205 HG2 -0.06 -0.02 -0.13 -0.04 1.67 1.42 3hdyA1 ARG 205 HG3 -0.07 -0.09 -0.12 -0.04 1.67 1.36 3hdyA1 ARG 205 HD2 -0.05 -0.00 -0.01 -0.04 3.22 3.11 3hdyA1 ARG 205 HD3 -0.04 0.02 0.01 -0.04 3.22 3.17 3hdyA1 ASP 206 H -0.05 -0.00 -0.26 -0.55 8.40 7.53 3hdyA1 ASP 206 HA -0.05 0.06 0.55 -0.75 4.63 4.43 3hdyA1 ASP 206 HB2 -0.05 -0.08 0.06 -0.04 2.71 2.60 3hdyA1 ASP 206 HB3 -0.06 0.07 0.01 -0.04 2.70 2.68 3hdyA1 ASN 207 H -0.06 0.11 0.18 -0.55 8.53 8.21 3hdyA1 ASN 207 HA -0.07 0.28 0.79 -0.75 4.76 5.01 3hdyA1 ASN 207 HB2 -0.06 0.03 0.11 -0.04 2.88 2.92 3hdyA1 ASN 207 HB3 -0.05 -0.02 -0.06 -0.04 2.79 2.61 3hdyA1 ASN 207 HD21 -0.05 0.00 -0.03 -0.04 7.03 6.92 3hdyA1 ASN 207 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.64 3hdyA1 ARG 208 H -0.07 -0.10 -0.06 -0.55 8.46 7.68 3hdyA1 ARG 208 HA -0.08 0.18 0.63 -0.75 4.34 4.32 3hdyA1 ARG 208 HB2 -0.06 -0.10 -0.00 -0.04 1.90 1.69 3hdyA1 ARG 208 HB3 -0.05 0.13 0.03 -0.04 1.80 1.87 3hdyA1 ARG 208 HG2 -0.04 0.03 0.04 -0.04 1.67 1.65 3hdyA1 ARG 208 HG3 -0.06 -0.02 0.02 -0.04 1.67 1.58 3hdyA1 ARG 208 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 3hdyA1 ARG 208 HD3 -0.05 -0.12 0.03 -0.04 3.22 3.04 3hdyA1 TYR 209 H -0.08 0.52 0.29 -0.55 8.29 8.47 3hdyA1 TYR 209 HA -0.33 0.23 0.71 -0.75 4.56 4.41 3hdyA1 TYR 209 HB2 -0.32 -0.07 0.03 -0.04 3.06 2.66 3hdyA1 TYR 209 HB3 -1.16 -0.08 -0.04 -0.04 2.98 1.67 3hdyA1 TYR 209 HD2 -0.75 0.11 0.05 -0.04 7.15 6.51 3hdyA1 TYR 209 HE2 -0.11 -0.01 -0.12 -0.04 6.85 6.57 3hdyA1 PHE 210 H -0.10 0.15 -0.00 -0.55 8.34 7.84 3hdyA1 PHE 210 HA -0.18 0.23 0.85 -0.75 4.62 4.77 3hdyA1 PHE 210 HB2 -0.12 0.03 -0.01 -0.04 3.15 3.00 3hdyA1 PHE 210 HB3 -0.24 -0.11 0.02 -0.04 3.06 2.69 3hdyA1 PHE 210 HD2 -0.26 0.01 -0.03 -0.04 7.28 6.96 3hdyA1 PHE 210 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.24 3hdyA1 PHE 210 HZ 0.10 0.01 -0.06 -0.04 7.32 7.33 3hdyA1 ALA 211 H 0.03 0.17 0.04 -0.55 8.40 8.09 3hdyA1 ALA 211 HA -0.02 0.24 0.79 -0.75 4.34 4.59 3hdyA1 ALA 211 HB3 -0.04 0.01 0.01 -0.04 1.41 1.34 3hdyA1 ASP 212 H 0.05 -0.01 -0.29 -0.55 8.40 7.60 3hdyA1 ASP 212 HA -0.04 0.03 0.23 -0.75 4.63 4.10 3hdyA1 ASP 212 HB2 -0.00 0.06 -0.20 -0.04 2.71 2.53 3hdyA1 ASP 212 HB3 -0.03 -0.01 -0.40 -0.04 2.70 2.22 3hdyA1 THR 213 H -0.14 0.02 0.16 -0.55 8.28 7.76 3hdyA1 THR 213 HA -0.30 0.11 0.40 -0.75 4.39 3.85 3hdyA1 THR 213 HB -0.62 -0.05 0.19 -0.04 4.32 3.79 3hdyA1 THR 213 HG23 -1.01 0.00 -0.08 -0.04 1.22 0.10 3hdyA1 TYR 214 H -0.16 0.53 0.08 -0.55 8.29 8.19 3hdyA1 TYR 214 HA -0.39 0.20 0.80 -0.75 4.56 4.41 3hdyA1 TYR 214 HB2 -0.34 -0.09 0.08 -0.04 3.06 2.67 3hdyA1 TYR 214 HB3 -1.29 0.04 -0.08 -0.04 2.98 1.61 3hdyA1 TYR 214 HD2 -0.57 0.01 -0.25 -0.04 7.15 6.31 3hdyA1 TYR 214 HE2 -0.16 0.03 -0.17 -0.04 6.85 6.51 3hdyA1 GLN 215 H -0.10 0.32 0.07 -0.55 8.47 8.21 3hdyA1 GLN 215 HA 0.07 0.17 1.06 -0.75 4.36 4.91 3hdyA1 GLN 215 HB2 0.02 -0.00 0.13 -0.04 2.15 2.26 3hdyA1 GLN 215 HB3 0.09 0.11 0.17 -0.04 2.02 2.34 3hdyA1 GLN 215 HG2 0.02 -0.12 -0.15 -0.04 2.40 2.10 3hdyA1 GLN 215 HG3 -0.04 0.13 -0.49 -0.04 2.39 1.96 3hdyA1 GLN 215 HE21 0.04 0.46 -0.23 -0.04 6.97 7.21 3hdyA1 GLN 215 HE22 -0.00 0.30 -0.32 -0.04 7.69 7.63 3hdyA1 ALA 216 H 0.32 0.42 0.19 -0.55 8.40 8.78 3hdyA1 ALA 216 HA 0.32 -0.01 0.70 -0.75 4.34 4.60 3hdyA1 ALA 216 HB3 0.27 0.01 -0.25 -0.04 1.41 1.41 3hdyA1 MET 217 H 0.35 0.67 0.29 -0.55 8.47 9.22 3hdyA1 MET 217 HA 0.30 0.08 0.92 -0.75 4.52 5.07 3hdyA1 MET 217 HB2 0.12 0.11 0.13 -0.04 2.15 2.47 3hdyA1 MET 217 HB3 0.04 0.00 0.04 -0.04 2.03 2.06 3hdyA1 MET 217 HG2 0.35 -0.10 -0.01 -0.04 2.63 2.83 3hdyA1 MET 217 HG3 0.02 0.44 0.09 -0.04 2.56 3.06 3hdyA1 MET 217 HE3 0.23 0.02 0.03 -0.04 2.10 2.33 3hdyA1 PRO 218 HA -0.66 0.22 0.52 -0.51 4.44 4.01 3hdyA1 PRO 218 HB2 -0.46 -0.17 -0.17 -0.04 2.28 1.44 3hdyA1 PRO 218 HB3 -0.53 0.12 -0.02 -0.04 2.02 1.56 3hdyA1 PRO 218 HG2 -1.09 -0.05 -0.04 -0.04 2.03 0.81 3hdyA1 PRO 218 HG3 -0.45 0.08 -0.00 -0.04 2.03 1.61 3hdyA1 PRO 218 HD2 -0.50 0.07 0.19 -0.04 3.68 3.40 3hdyA1 PRO 218 HD3 0.06 0.18 0.22 -0.04 3.65 4.07 3hdyA1 LEU 219 H -0.38 0.69 0.23 -0.55 8.37 8.37 3hdyA1 LEU 219 HA -0.19 0.11 0.11 -0.75 4.35 3.63 3hdyA1 LEU 219 HB2 -0.24 -0.02 -0.42 -0.04 1.64 0.92 3hdyA1 LEU 219 HB3 -0.48 -0.08 -0.05 -0.04 1.64 0.98 3hdyA1 LEU 219 HG -0.87 -0.00 -0.19 -0.04 1.64 0.54 3hdyA1 LEU 219 HD13 -0.13 0.03 -0.04 -0.04 0.93 0.75 3hdyA1 LEU 219 HD23 -0.17 -0.00 -0.07 -0.04 0.89 0.60 3hdyA1 HIS 220 H -0.22 0.07 -0.32 -0.55 8.41 7.39 3hdyA1 HIS 220 HA -0.06 0.26 0.96 -0.75 4.63 5.04 3hdyA1 HIS 220 HB2 -0.09 -0.01 0.04 -0.04 3.26 3.15 3hdyA1 HIS 220 HB3 -0.03 -0.02 0.17 -0.04 3.20 3.28 3hdyA1 HIS 220 HD2 -0.09 -0.01 -0.05 -0.04 6.97 6.77 3hdyA1 HIS 220 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.65 3hdyA1 GLY 221 H -0.18 0.73 -0.16 -0.55 8.43 8.28 3hdyA1 GLY 221 HA2 -0.18 0.09 0.32 -0.51 4.01 3.73 3hdyA1 GLY 221 HA3 -0.10 0.10 0.67 -0.51 4.01 4.17 3hdyA1 TYR 222 H -0.01 0.21 0.17 -0.55 8.29 8.11 3hdyA1 TYR 222 HA -0.04 0.11 0.54 -0.75 4.56 4.42 3hdyA1 TYR 222 HB2 -0.05 0.15 0.21 -0.04 3.06 3.33 3hdyA1 TYR 222 HB3 0.25 -0.07 -0.00 -0.04 2.98 3.12 3hdyA1 TYR 222 HD2 -0.03 -0.02 0.05 -0.04 7.15 7.11 3hdyA1 TYR 222 HE2 0.08 0.02 0.04 -0.04 6.85 6.95 3hdyA1 THR 223 H 0.04 0.13 0.05 -0.55 8.28 7.95 3hdyA1 THR 223 HA 0.17 0.03 0.28 -0.75 4.39 4.12 3hdyA1 THR 223 HB -0.04 0.04 0.14 -0.04 4.32 4.43 3hdyA1 THR 223 HG23 0.09 0.01 -0.07 -0.04 1.22 1.21 3hdyA1 ARG 224 H 0.00 0.16 -0.36 -0.55 8.46 7.71 3hdyA1 ARG 224 HA 0.00 0.05 0.39 -0.75 4.34 4.03 3hdyA1 ARG 224 HB2 -0.02 0.08 -0.14 -0.04 1.90 1.78 3hdyA1 ARG 224 HB3 -0.02 0.02 -0.05 -0.04 1.80 1.72 3hdyA1 ARG 224 HG2 0.01 -0.09 0.03 -0.04 1.67 1.59 3hdyA1 ARG 224 HG3 0.04 0.12 0.05 -0.04 1.67 1.83 3hdyA1 ARG 224 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 3hdyA1 ARG 224 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.18 3hdyA1 MET 225 H -0.06 0.21 -0.35 -0.55 8.47 7.73 3hdyA1 MET 225 HA -0.13 0.34 0.47 -0.75 4.52 4.44 3hdyA1 MET 225 HB2 -0.27 -0.01 0.08 -0.04 2.15 1.91 3hdyA1 MET 225 HB3 -0.22 0.07 0.16 -0.04 2.03 1.99 3hdyA1 MET 225 HG2 -0.34 -0.05 -0.19 -0.04 2.63 2.01 3hdyA1 MET 225 HG3 -0.25 0.09 -0.19 -0.04 2.56 2.16 3hdyA1 MET 225 HE3 -0.34 -0.03 -0.05 -0.04 2.10 1.63 3hdyA1 PHE 226 H 0.11 0.50 -0.13 -0.55 8.34 8.26 3hdyA1 PHE 226 HA -0.21 0.01 0.39 -0.75 4.62 4.07 3hdyA1 PHE 226 HB2 -0.08 0.09 0.06 -0.04 3.15 3.18 3hdyA1 PHE 226 HB3 -0.12 -0.05 -0.07 -0.04 3.06 2.77 3hdyA1 PHE 226 HD2 -0.17 0.11 -0.19 -0.04 7.28 6.99 3hdyA1 PHE 226 HE2 -0.45 -0.01 -0.27 -0.04 7.38 6.61 3hdyA1 PHE 226 HZ -2.02 -0.14 -0.08 -0.04 7.32 5.04 3hdyA1 GLN 227 H 0.06 0.56 -0.15 -0.55 8.47 8.39 3hdyA1 GLN 227 HA 0.01 -0.00 0.35 -0.75 4.36 3.97 3hdyA1 GLN 227 HB2 0.01 0.13 0.17 -0.04 2.15 2.42 3hdyA1 GLN 227 HB3 0.00 0.01 -0.04 -0.04 2.02 1.95 3hdyA1 GLN 227 HG2 0.01 0.00 0.01 -0.04 2.40 2.38 3hdyA1 GLN 227 HG3 0.04 -0.08 0.01 -0.04 2.39 2.32 3hdyA1 GLN 227 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 3hdyA1 GLN 227 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 3hdyA1 ASN 228 H -0.04 0.45 -0.17 -0.55 8.53 8.23 3hdyA1 ASN 228 HA 0.00 0.01 0.46 -0.75 4.76 4.48 3hdyA1 ASN 228 HB2 0.01 0.20 0.20 -0.04 2.88 3.25 3hdyA1 ASN 228 HB3 0.11 -0.02 0.08 -0.04 2.79 2.92 3hdyA1 ASN 228 HD21 -0.04 -0.16 -0.03 -0.04 7.03 6.75 3hdyA1 ASN 228 HD22 -0.04 0.42 0.07 -0.04 7.74 8.15 3hdyA1 MET 229 H -0.19 0.24 -0.51 -0.55 8.47 7.46 3hdyA1 MET 229 HA -0.66 0.05 0.34 -0.75 4.52 3.49 3hdyA1 MET 229 HB2 -0.57 0.16 0.14 -0.04 2.15 1.84 3hdyA1 MET 229 HB3 -0.29 -0.01 0.03 -0.04 2.03 1.73 3hdyA1 MET 229 HG2 -0.47 0.01 -0.09 -0.04 2.63 2.04 3hdyA1 MET 229 HG3 -1.63 0.03 -0.02 -0.04 2.56 0.89 3hdyA1 MET 229 HE3 -0.72 0.00 -0.18 -0.04 2.10 1.16 3hdyA1 LEU 230 H -0.08 0.47 -0.18 -0.55 8.37 8.03 3hdyA1 LEU 230 HA -0.06 0.11 0.75 -0.75 4.35 4.40 3hdyA1 LEU 230 HB2 -0.02 0.04 0.03 -0.04 1.64 1.65 3hdyA1 LEU 230 HB3 -0.03 -0.03 0.09 -0.04 1.64 1.63 3hdyA1 LEU 230 HG -0.01 0.11 -0.07 -0.04 1.64 1.63 3hdyA1 LEU 230 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.76 3hdyA1 LEU 230 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 3hdyA1 SER 231 H -0.03 0.29 -0.49 -0.55 8.46 7.69 3hdyA1 SER 231 HA -0.01 0.07 0.34 -0.75 4.49 4.14 3hdyA1 SER 231 HB2 0.00 -0.11 0.08 -0.04 3.95 3.88 3hdyA1 SER 231 HB3 -0.01 0.19 0.15 -0.04 3.93 4.22 3hdyA1 SER 232 H -0.00 0.05 -0.27 -0.55 8.46 7.69 3hdyA1 SER 232 HA 0.02 0.09 0.38 -0.75 4.49 4.22 3hdyA1 SER 232 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 3hdyA1 SER 232 HB3 0.01 0.01 0.00 -0.04 3.93 3.91 3hdyA1 PRO 233 HA 0.03 0.14 0.48 -0.51 4.44 4.58 3hdyA1 PRO 233 HB2 0.03 0.02 -0.02 -0.04 2.28 2.27 3hdyA1 PRO 233 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 3hdyA1 PRO 233 HG2 0.02 0.02 0.09 -0.04 2.03 2.11 3hdyA1 PRO 233 HG3 0.02 0.06 0.12 -0.04 2.03 2.18 3hdyA1 PRO 233 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 3hdyA1 PRO 233 HD3 0.02 0.17 0.23 -0.04 3.65 4.02 3hdyA1 ASN 234 H 0.04 0.05 -0.34 -0.55 8.53 7.74 3hdyA1 ASN 234 HA 0.06 0.07 0.45 -0.75 4.76 4.59 3hdyA1 ASN 234 HB2 0.05 -0.08 0.02 -0.04 2.88 2.83 3hdyA1 ASN 234 HB3 0.07 0.23 0.18 -0.04 2.79 3.23 3hdyA1 ASN 234 HD21 0.05 -0.06 -0.01 -0.04 7.03 6.96 3hdyA1 ASN 234 HD22 0.05 0.43 0.13 -0.04 7.74 8.31 3hdyA1 ILE 235 H 0.04 0.49 -0.53 -0.55 8.25 7.70 3hdyA1 ILE 235 HA 0.06 0.17 1.00 -0.75 4.18 4.66 3hdyA1 ILE 235 HB 0.01 0.24 0.00 -0.04 1.89 2.09 3hdyA1 ILE 235 HG12 0.01 -0.00 -0.18 -0.04 1.49 1.28 3hdyA1 ILE 235 HG13 0.02 -0.13 -0.25 -0.04 1.21 0.80 3hdyA1 ILE 235 HG23 -0.02 -0.06 -0.22 -0.04 0.93 0.59 3hdyA1 ILE 235 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.58 3hdyA1 LYS 236 H 0.05 0.79 0.42 -0.55 8.42 9.12 3hdyA1 LYS 236 HA 0.03 0.17 0.96 -0.75 4.32 4.73 3hdyA1 LYS 236 HB2 0.00 -0.07 0.21 -0.04 1.87 1.97 3hdyA1 LYS 236 HB3 0.06 -0.03 0.02 -0.04 1.79 1.81 3hdyA1 LYS 236 HG2 0.29 0.08 -0.09 -0.04 1.46 1.69 3hdyA1 LYS 236 HG3 0.33 -0.07 -0.03 -0.04 1.46 1.65 3hdyA1 LYS 236 HD2 0.10 -0.08 -0.02 -0.04 1.69 1.65 3hdyA1 LYS 236 HD3 0.07 0.12 -0.00 -0.04 1.68 1.83 3hdyA1 LYS 236 HE2 0.11 0.03 -0.35 -0.04 2.99 2.74 3hdyA1 LYS 236 HE3 0.10 -0.11 -0.07 -0.04 2.99 2.87 3hdyA1 VAL 237 H -0.01 0.21 0.13 -0.55 8.24 8.02 3hdyA1 VAL 237 HA -0.07 0.24 0.89 -0.75 4.13 4.45 3hdyA1 VAL 237 HB -0.03 0.01 0.12 -0.04 2.12 2.18 3hdyA1 VAL 237 HG13 -0.06 -0.04 -0.27 -0.04 0.97 0.57 3hdyA1 VAL 237 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.78 3hdyA1 MET 238 H -0.09 0.80 0.39 -0.55 8.47 9.02 3hdyA1 MET 238 HA -0.04 0.16 0.97 -0.75 4.52 4.86 3hdyA1 MET 238 HB2 -0.08 0.04 -0.15 -0.04 2.15 1.92 3hdyA1 MET 238 HB3 -0.09 -0.12 0.07 -0.04 2.03 1.85 3hdyA1 MET 238 HG2 -0.04 0.01 -0.21 -0.04 2.63 2.36 3hdyA1 MET 238 HG3 -0.02 0.04 -0.01 -0.04 2.56 2.53 3hdyA1 MET 238 HE3 0.03 0.01 -0.10 -0.04 2.10 2.01 3hdyA1 LEU 239 H -0.04 0.22 0.13 -0.55 8.37 8.13 3hdyA1 LEU 239 HA -0.09 0.21 0.99 -0.75 4.35 4.70 3hdyA1 LEU 239 HB2 -0.05 0.02 -0.01 -0.04 1.64 1.56 3hdyA1 LEU 239 HB3 -0.09 -0.04 0.02 -0.04 1.64 1.49 3hdyA1 LEU 239 HG -0.06 0.01 -0.34 -0.04 1.64 1.21 3hdyA1 LEU 239 HD13 -0.06 0.01 -0.30 -0.04 0.93 0.55 3hdyA1 LEU 239 HD23 -0.12 0.03 -0.38 -0.04 0.89 0.38 3hdyA1 ASN 240 H -0.10 0.64 0.02 -0.55 8.53 8.55 3hdyA1 ASN 240 HA -0.06 0.24 0.13 -0.75 4.76 4.32 3hdyA1 ASN 240 HB2 -0.04 -0.09 -0.23 -0.04 2.88 2.48 3hdyA1 ASN 240 HB3 -0.03 0.16 0.19 -0.04 2.79 3.08 3hdyA1 ASN 240 HD21 -0.01 -0.04 0.06 -0.04 7.03 7.00 3hdyA1 ASN 240 HD22 -0.01 0.03 0.08 -0.04 7.74 7.80 3hdyA1 THR 241 H -0.06 0.53 -0.18 -0.55 8.28 8.02 3hdyA1 THR 241 HA -0.02 0.17 0.88 -0.75 4.39 4.66 3hdyA1 THR 241 HB -0.05 -0.08 -0.25 -0.04 4.32 3.90 3hdyA1 THR 241 HG23 -0.03 0.00 -0.34 -0.04 1.22 0.81 3hdyA1 ASP 242 H -0.03 0.23 0.06 -0.55 8.40 8.12 3hdyA1 ASP 242 HA 0.02 0.01 0.61 -0.75 4.63 4.51 3hdyA1 ASP 242 HB2 -0.02 0.09 0.11 -0.04 2.71 2.84 3hdyA1 ASP 242 HB3 -0.07 0.01 0.10 -0.04 2.70 2.71 3hdyA1 TYR 243 H 0.24 0.14 0.12 -0.55 8.29 8.24 3hdyA1 TYR 243 HA -0.11 0.15 0.15 -0.75 4.56 4.00 3hdyA1 TYR 243 HB2 -0.12 0.11 0.02 -0.04 3.06 3.04 3hdyA1 TYR 243 HB3 -0.06 -0.02 0.09 -0.04 2.98 2.94 3hdyA1 TYR 243 HD2 -0.01 -0.02 -0.04 -0.04 7.15 7.04 3hdyA1 TYR 243 HE2 0.01 0.05 -0.05 -0.04 6.85 6.82 3hdyA1 ARG 244 H -0.64 0.02 -0.40 -0.55 8.46 6.89 3hdyA1 ARG 244 HA -0.45 0.13 0.44 -0.75 4.34 3.69 3hdyA1 ARG 244 HB2 -0.32 -0.05 -0.01 -0.04 1.90 1.47 3hdyA1 ARG 244 HB3 -0.26 0.08 0.01 -0.04 1.80 1.58 3hdyA1 ARG 244 HG2 -0.64 0.09 0.00 -0.04 1.67 1.09 3hdyA1 ARG 244 HG3 -1.38 -0.12 -0.01 -0.04 1.67 0.12 3hdyA1 ARG 244 HD2 -0.21 0.04 -0.01 -0.04 3.22 3.00 3hdyA1 ARG 244 HD3 -0.26 0.10 0.00 -0.04 3.22 3.02 3hdyA1 GLU 245 H -0.15 0.53 -0.32 -0.55 8.60 8.12 3hdyA1 GLU 245 HA -0.03 0.09 0.44 -0.75 4.29 4.04 3hdyA1 GLU 245 HB2 -0.03 0.09 -0.00 -0.04 2.09 2.10 3hdyA1 GLU 245 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 3hdyA1 GLU 245 HG2 -0.03 0.01 0.00 -0.04 2.34 2.27 3hdyA1 GLU 245 HG3 -0.06 -0.12 0.10 -0.04 2.34 2.22 3hdyA1 ILE 246 H -0.18 0.20 -0.48 -0.55 8.25 7.23 3hdyA1 ILE 246 HA -0.95 0.22 0.94 -0.75 4.18 3.64 3hdyA1 ILE 246 HB -0.33 -0.01 -0.03 -0.04 1.89 1.48 3hdyA1 ILE 246 HG12 -0.10 -0.06 -0.19 -0.04 1.49 1.11 3hdyA1 ILE 246 HG13 -0.15 0.21 -0.01 -0.04 1.21 1.23 3hdyA1 ILE 246 HG23 -0.03 -0.00 -0.29 -0.04 0.93 0.56 3hdyA1 ILE 246 HD13 -0.13 -0.01 -0.16 -0.04 0.88 0.54 3hdyA1 ALA 247 H -0.16 0.40 0.17 -0.55 8.40 8.26 3hdyA1 ALA 247 HA 0.10 0.12 0.30 -0.75 4.34 4.11 3hdyA1 ALA 247 HB3 0.11 -0.01 0.06 -0.04 1.41 1.54 3hdyA1 ASP 248 H -0.22 -0.01 -0.82 -0.55 8.40 6.80 3hdyA1 ASP 248 HA 0.01 0.16 0.68 -0.75 4.63 4.73 3hdyA1 ASP 248 HB2 0.08 -0.01 -0.06 -0.04 2.71 2.68 3hdyA1 ASP 248 HB3 0.14 0.00 -0.06 -0.04 2.70 2.74 3hdyA1 PHE 249 H -0.58 0.35 -0.02 -0.55 8.34 7.55 3hdyA1 PHE 249 HA 0.04 0.23 0.92 -0.75 4.62 5.06 3hdyA1 PHE 249 HB2 0.03 -0.02 0.10 -0.04 3.15 3.22 3hdyA1 PHE 249 HB3 0.02 -0.00 -0.13 -0.04 3.06 2.91 3hdyA1 PHE 249 HD2 0.03 -0.03 -0.17 -0.04 7.28 7.08 3hdyA1 PHE 249 HE2 0.02 0.01 -0.00 -0.04 7.38 7.36 3hdyA1 PHE 249 HZ 0.01 0.04 0.08 -0.04 7.32 7.41 3hdyA1 ILE 250 H -0.17 0.36 0.08 -0.55 8.25 7.96 3hdyA1 ILE 250 HA 0.19 0.18 0.92 -0.75 4.18 4.71 3hdyA1 ILE 250 HB 0.01 -0.03 -0.00 -0.04 1.89 1.83 3hdyA1 ILE 250 HG12 0.19 0.04 -0.06 -0.04 1.49 1.62 3hdyA1 ILE 250 HG13 -0.26 -0.03 -0.06 -0.04 1.21 0.82 3hdyA1 ILE 250 HG23 0.28 0.01 -0.17 -0.04 0.93 1.00 3hdyA1 ILE 250 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.73 3hdyA1 PRO 251 HA -0.00 0.11 0.30 -0.51 4.44 4.34 3hdyA1 PRO 251 HB2 0.06 -0.13 -0.36 -0.04 2.28 1.81 3hdyA1 PRO 251 HB3 0.01 0.19 -0.32 -0.04 2.02 1.86 3hdyA1 PRO 251 HG2 0.05 -0.07 0.01 -0.04 2.03 1.97 3hdyA1 PRO 251 HG3 0.06 0.07 -0.03 -0.04 2.03 2.09 3hdyA1 PRO 251 HD2 0.18 0.00 0.18 -0.04 3.68 4.00 3hdyA1 PRO 251 HD3 0.16 0.34 0.29 -0.04 3.65 4.40 3hdyA1 PHE 252 H -0.32 0.27 0.13 -0.55 8.34 7.87 3hdyA1 PHE 252 HA 0.11 0.35 0.48 -0.75 4.62 4.81 3hdyA1 PHE 252 HB2 0.07 -0.04 -0.11 -0.04 3.15 3.03 3hdyA1 PHE 252 HB3 0.13 -0.02 -0.15 -0.04 3.06 2.97 3hdyA1 PHE 252 HD2 0.02 0.12 -0.43 -0.04 7.28 6.94 3hdyA1 PHE 252 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.28 3hdyA1 PHE 252 HZ 0.02 -0.05 -0.02 -0.04 7.32 7.23 3hdyA1 GLN 253 H 0.12 0.51 0.18 -0.55 8.47 8.75 3hdyA1 GLN 253 HA -0.03 0.05 0.61 -0.75 4.36 4.23 3hdyA1 GLN 253 HB2 -0.07 0.18 0.33 -0.04 2.15 2.55 3hdyA1 GLN 253 HB3 -0.04 -0.07 0.07 -0.04 2.02 1.94 3hdyA1 GLN 253 HG2 0.01 0.19 -0.06 -0.04 2.40 2.50 3hdyA1 GLN 253 HG3 -0.02 -0.09 0.02 -0.04 2.39 2.26 3hdyA1 GLN 253 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.83 3hdyA1 GLN 253 HE22 -0.02 0.23 -0.10 -0.04 7.69 7.75 3hdyA1 HIS 254 H 0.07 0.37 0.19 -0.55 8.41 8.49 3hdyA1 HIS 254 HA 0.09 0.23 0.94 -0.75 4.63 5.13 3hdyA1 HIS 254 HB2 -0.19 0.00 -0.10 -0.04 3.26 2.94 3hdyA1 HIS 254 HB3 -0.48 -0.02 0.05 -0.04 3.20 2.70 3hdyA1 HIS 254 HD2 0.29 -0.11 -0.37 -0.04 6.97 6.73 3hdyA1 HIS 254 HE1 0.09 0.19 -0.01 -0.04 7.75 7.98 3hdyA1 MET 255 H -0.40 0.59 0.26 -0.55 8.47 8.37 3hdyA1 MET 255 HA 0.01 0.21 1.17 -0.75 4.52 5.15 3hdyA1 MET 255 HB2 -0.02 0.01 0.01 -0.04 2.15 2.11 3hdyA1 MET 255 HB3 -0.05 0.05 0.19 -0.04 2.03 2.19 3hdyA1 MET 255 HG2 -0.19 -0.12 -0.45 -0.04 2.63 1.83 3hdyA1 MET 255 HG3 -0.24 0.18 0.05 -0.04 2.56 2.51 3hdyA1 MET 255 HE3 -0.13 0.00 -0.05 -0.04 2.10 1.88 3hdyA1 ILE 256 H -0.00 0.51 0.23 -0.55 8.25 8.44 3hdyA1 ILE 256 HA -0.02 0.29 1.04 -0.75 4.18 4.73 3hdyA1 ILE 256 HB -0.02 -0.11 0.12 -0.04 1.89 1.84 3hdyA1 ILE 256 HG12 0.14 0.08 -0.11 -0.04 1.49 1.56 3hdyA1 ILE 256 HG13 0.30 -0.04 -0.35 -0.04 1.21 1.08 3hdyA1 ILE 256 HG23 -0.03 -0.00 -0.17 -0.04 0.93 0.68 3hdyA1 ILE 256 HD13 -0.14 -0.00 -0.16 -0.04 0.88 0.54 3hdyA1 TYR 257 H -0.27 0.73 0.27 -0.55 8.29 8.47 3hdyA1 TYR 257 HA -0.35 0.05 1.05 -0.75 4.56 4.56 3hdyA1 TYR 257 HB2 -0.72 0.05 -0.05 -0.04 3.06 2.30 3hdyA1 TYR 257 HB3 -1.17 0.08 0.03 -0.04 2.98 1.88 3hdyA1 TYR 257 HD2 -0.47 0.05 -0.10 -0.04 7.15 6.59 3hdyA1 TYR 257 HE2 -0.05 0.03 -0.42 -0.04 6.85 6.37 3hdyA1 THR 258 H -0.75 0.22 0.33 -0.55 8.28 7.53 3hdyA1 THR 258 HA -0.22 0.31 1.09 -0.75 4.39 4.82 3hdyA1 THR 258 HB -0.11 -0.20 0.28 -0.04 4.32 4.25 3hdyA1 THR 258 HG23 -0.13 0.04 -0.31 -0.04 1.22 0.79 3hdyA1 GLY 259 H -1.84 0.04 0.04 -0.55 8.43 6.13 3hdyA1 GLY 259 HA2 -0.27 0.09 0.66 -0.51 4.01 3.97 3hdyA1 GLY 259 HA3 -0.41 0.04 0.33 -0.51 4.01 3.47 3hdyA1 PRO 260 HA 0.07 0.27 0.38 -0.51 4.44 4.66 3hdyA1 PRO 260 HB2 0.07 -0.17 0.03 -0.04 2.28 2.17 3hdyA1 PRO 260 HB3 -0.37 0.13 0.08 -0.04 2.02 1.82 3hdyA1 PRO 260 HG2 -0.05 0.06 0.10 -0.04 2.03 2.10 3hdyA1 PRO 260 HG3 -0.29 0.12 0.09 -0.04 2.03 1.90 3hdyA1 PRO 260 HD2 0.11 0.08 0.16 -0.04 3.68 3.99 3hdyA1 PRO 260 HD3 -0.09 0.09 0.22 -0.04 3.65 3.83 3hdyA1 VAL 261 H 0.33 0.33 0.15 -0.55 8.24 8.50 3hdyA1 VAL 261 HA 0.34 0.12 0.25 -0.75 4.13 4.08 3hdyA1 VAL 261 HB 0.14 -0.01 -0.12 -0.04 2.12 2.09 3hdyA1 VAL 261 HG13 0.24 0.05 0.03 -0.04 0.97 1.25 3hdyA1 VAL 261 HG23 0.35 0.01 0.04 -0.04 0.95 1.31 3hdyA1 ASP 262 H -0.04 0.13 -0.08 -0.55 8.40 7.86 3hdyA1 ASP 262 HA -1.04 0.11 0.34 -0.75 4.63 3.29 3hdyA1 ASP 262 HB2 0.04 0.07 0.03 -0.04 2.71 2.80 3hdyA1 ASP 262 HB3 -0.50 0.10 0.11 -0.04 2.70 2.37 3hdyA1 ALA 263 H -0.17 0.12 -0.29 -0.55 8.40 7.52 3hdyA1 ALA 263 HA -1.50 0.03 0.34 -0.75 4.34 2.45 3hdyA1 ALA 263 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 3hdyA1 PHE 264 H -0.02 0.32 -0.45 -0.55 8.34 7.64 3hdyA1 PHE 264 HA -0.29 0.02 0.45 -0.75 4.62 4.05 3hdyA1 PHE 264 HB2 -1.03 -0.07 0.00 -0.04 3.15 2.02 3hdyA1 PHE 264 HB3 -0.51 0.19 0.09 -0.04 3.06 2.79 3hdyA1 PHE 264 HD2 -1.78 -0.04 -0.15 -0.04 7.28 5.27 3hdyA1 PHE 264 HE2 -0.40 0.01 -0.07 -0.04 7.38 6.87 3hdyA1 PHE 264 HZ -0.21 0.04 -0.06 -0.04 7.32 7.04 3hdyA1 PHE 265 H 0.06 0.33 -0.20 -0.55 8.34 7.97 3hdyA1 PHE 265 HA -0.04 0.23 0.77 -0.75 4.62 4.83 3hdyA1 PHE 265 HB2 0.39 -0.05 0.11 -0.04 3.15 3.56 3hdyA1 PHE 265 HB3 0.19 -0.02 0.18 -0.04 3.06 3.36 3hdyA1 PHE 265 HD2 0.24 0.02 -0.03 -0.04 7.28 7.47 3hdyA1 PHE 265 HE2 0.09 0.03 -0.08 -0.04 7.38 7.38 3hdyA1 PHE 265 HZ 0.13 0.07 -0.39 -0.04 7.32 7.10 3hdyA1 ASP 266 H -0.19 0.32 -0.62 -0.55 8.40 7.37 3hdyA1 ASP 266 HA -0.10 0.04 0.25 -0.75 4.63 4.07 3hdyA1 ASP 266 HB2 0.05 0.15 -0.27 -0.04 2.71 2.59 3hdyA1 ASP 266 HB3 0.08 -0.03 0.14 -0.04 2.70 2.84 3hdyA1 PHE 267 H -0.30 0.65 -0.24 -0.55 8.34 7.89 3hdyA1 PHE 267 HA 0.33 -0.01 0.16 -0.75 4.62 4.34 3hdyA1 PHE 267 HB2 0.10 0.20 -0.10 -0.04 3.15 3.32 3hdyA1 PHE 267 HB3 0.15 -0.12 -0.10 -0.04 3.06 2.94 3hdyA1 PHE 267 HD2 0.09 0.05 -0.28 -0.04 7.28 7.11 3hdyA1 PHE 267 HE2 0.08 0.01 -0.06 -0.04 7.38 7.37 3hdyA1 PHE 267 HZ 0.07 0.01 -0.03 -0.04 7.32 7.33 3hdyA1 CYS 268 H 0.27 0.38 -0.35 -0.55 8.50 8.25 3hdyA1 CYS 268 HA 0.01 0.11 0.35 -0.75 4.58 4.30 3hdyA1 CYS 268 HB2 -0.19 -0.04 0.11 -0.04 2.97 2.80 3hdyA1 CYS 268 HB3 0.02 0.21 0.11 -0.04 2.97 3.26 3hdyA1 TYR 269 H 0.30 -0.02 -0.46 -0.55 8.29 7.55 3hdyA1 TYR 269 HA -0.06 0.23 0.86 -0.75 4.56 4.84 3hdyA1 TYR 269 HB2 -0.94 -0.05 -0.02 -0.04 3.06 2.00 3hdyA1 TYR 269 HB3 -0.26 0.01 0.13 -0.04 2.98 2.81 3hdyA1 TYR 269 HD2 -0.58 -0.03 -0.05 -0.04 7.15 6.46 3hdyA1 TYR 269 HE2 -0.26 0.00 -0.06 -0.04 6.85 6.50 3hdyA1 GLY 270 H 0.31 0.39 -0.32 -0.55 8.43 8.26 3hdyA1 GLY 270 HA2 0.19 0.05 0.32 -0.51 4.01 4.06 3hdyA1 GLY 270 HA3 0.17 0.19 0.69 -0.51 4.01 4.56 3hdyA1 LYS 271 H 0.12 0.13 0.10 -0.55 8.42 8.21 3hdyA1 LYS 271 HA 0.34 -0.06 0.35 -0.75 4.32 4.20 3hdyA1 LYS 271 HB2 -0.05 -0.00 0.10 -0.04 1.87 1.87 3hdyA1 LYS 271 HB3 0.06 0.01 0.08 -0.04 1.79 1.91 3hdyA1 LYS 271 HG2 0.03 0.00 -0.07 -0.04 1.46 1.38 3hdyA1 LYS 271 HG3 0.14 0.12 -0.33 -0.04 1.46 1.35 3hdyA1 LYS 271 HD2 0.08 -0.09 0.02 -0.04 1.69 1.65 3hdyA1 LYS 271 HD3 -0.31 -0.00 -0.01 -0.04 1.68 1.31 3hdyA1 LYS 271 HE2 0.20 -0.07 0.01 -0.04 2.99 3.09 3hdyA1 LYS 271 HE3 0.11 0.03 0.00 -0.04 2.99 3.09 3hdyA1 LEU 272 H 0.28 0.01 0.18 -0.55 8.37 8.29 3hdyA1 LEU 272 HA 0.04 0.18 0.71 -0.75 4.35 4.53 3hdyA1 LEU 272 HB2 0.01 -0.11 0.15 -0.04 1.64 1.65 3hdyA1 LEU 272 HB3 -0.11 -0.02 0.01 -0.04 1.64 1.48 3hdyA1 LEU 272 HG -0.03 0.03 -0.07 -0.04 1.64 1.53 3hdyA1 LEU 272 HD13 -0.48 -0.03 -0.01 -0.04 0.93 0.37 3hdyA1 LEU 272 HD23 -0.42 0.05 0.08 -0.04 0.89 0.56 3hdyA1 PRO 273 HA 0.11 0.06 0.41 -0.51 4.44 4.51 3hdyA1 PRO 273 HB2 0.11 -0.05 0.12 -0.04 2.28 2.42 3hdyA1 PRO 273 HB3 0.10 0.09 0.06 -0.04 2.02 2.23 3hdyA1 PRO 273 HG2 0.07 -0.03 0.11 -0.04 2.03 2.14 3hdyA1 PRO 273 HG3 0.07 0.09 0.07 -0.04 2.03 2.22 3hdyA1 PRO 273 HD2 -0.01 0.01 0.25 -0.04 3.68 3.89 3hdyA1 PRO 273 HD3 0.05 0.32 0.32 -0.04 3.65 4.30 3hdyA1 TYR 274 H 0.25 0.27 0.25 -0.55 8.29 8.50 3hdyA1 TYR 274 HA 0.20 0.23 0.76 -0.75 4.56 4.99 3hdyA1 TYR 274 HB2 0.11 -0.01 0.11 -0.04 3.06 3.23 3hdyA1 TYR 274 HB3 0.10 -0.08 -0.02 -0.04 2.98 2.95 3hdyA1 TYR 274 HD2 0.14 0.07 -0.20 -0.04 7.15 7.13 3hdyA1 TYR 274 HE2 0.19 -0.09 -0.00 -0.04 6.85 6.91 3hdyA1 ARG 275 H 0.29 0.57 0.24 -0.55 8.46 9.01 3hdyA1 ARG 275 HA 0.13 0.22 0.81 -0.75 4.34 4.75 3hdyA1 ARG 275 HB2 0.16 -0.05 0.08 -0.04 1.90 2.06 3hdyA1 ARG 275 HB3 -0.01 -0.13 0.11 -0.04 1.80 1.73 3hdyA1 ARG 275 HG2 -0.45 0.06 0.09 -0.04 1.67 1.32 3hdyA1 ARG 275 HG3 -0.12 0.12 0.15 -0.04 1.67 1.79 3hdyA1 ARG 275 HD2 0.05 0.06 0.18 -0.04 3.22 3.47 3hdyA1 ARG 275 HD3 0.10 -0.07 0.07 -0.04 3.22 3.29 3hdyA1 SER 276 H 0.08 0.65 0.28 -0.55 8.46 8.92 3hdyA1 SER 276 HA 0.23 0.11 0.91 -0.75 4.49 4.98 3hdyA1 SER 276 HB2 0.02 0.05 -0.53 -0.04 3.95 3.45 3hdyA1 SER 276 HB3 0.06 0.03 -0.50 -0.04 3.93 3.48 3hdyA1 LEU 277 H 0.36 0.23 0.17 -0.55 8.37 8.59 3hdyA1 LEU 277 HA -0.05 0.27 0.80 -0.75 4.35 4.62 3hdyA1 LEU 277 HB2 -0.37 -0.05 -0.07 -0.04 1.64 1.12 3hdyA1 LEU 277 HB3 -0.61 -0.02 -0.12 -0.04 1.64 0.85 3hdyA1 LEU 277 HG 0.30 -0.04 -0.55 -0.04 1.64 1.30 3hdyA1 LEU 277 HD13 0.26 -0.01 -0.13 -0.04 0.93 1.00 3hdyA1 LEU 277 HD23 -0.09 0.02 -0.07 -0.04 0.89 0.70 3hdyA1 GLU 278 H -0.10 0.73 0.29 -0.55 8.60 8.97 3hdyA1 GLU 278 HA -0.12 0.13 0.89 -0.75 4.29 4.44 3hdyA1 GLU 278 HB2 -0.03 0.03 0.05 -0.04 2.09 2.09 3hdyA1 GLU 278 HB3 -0.01 -0.00 0.13 -0.04 1.99 2.07 3hdyA1 GLU 278 HG2 -0.01 0.04 -0.17 -0.04 2.34 2.15 3hdyA1 GLU 278 HG3 -0.00 -0.01 0.08 -0.04 2.34 2.37 3hdyA1 PHE 279 H 0.09 0.19 0.15 -0.55 8.34 8.22 3hdyA1 PHE 279 HA 0.09 0.33 1.05 -0.75 4.62 5.34 3hdyA1 PHE 279 HB2 0.05 -0.01 0.16 -0.04 3.15 3.31 3hdyA1 PHE 279 HB3 -0.19 -0.02 -0.00 -0.04 3.06 2.81 3hdyA1 PHE 279 HD2 0.06 -0.01 -0.07 -0.04 7.28 7.22 3hdyA1 PHE 279 HE2 0.06 -0.02 -0.14 -0.04 7.38 7.24 3hdyA1 PHE 279 HZ -0.37 0.05 -0.12 -0.04 7.32 6.85 3hdyA1 ARG 280 H 0.23 0.65 0.30 -0.55 8.46 9.08 3hdyA1 ARG 280 HA 0.12 0.18 1.07 -0.75 4.34 4.95 3hdyA1 ARG 280 HB2 0.29 -0.03 0.16 -0.04 1.90 2.28 3hdyA1 ARG 280 HB3 0.08 0.02 0.03 -0.04 1.80 1.89 3hdyA1 ARG 280 HG2 0.00 0.04 0.01 -0.04 1.67 1.67 3hdyA1 ARG 280 HG3 0.01 -0.01 -0.33 -0.04 1.67 1.30 3hdyA1 ARG 280 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 3hdyA1 ARG 280 HD3 -0.11 -0.00 -0.03 -0.04 3.22 3.04 3hdyA1 HIS 281 H 0.20 0.19 0.11 -0.55 8.41 8.37 3hdyA1 HIS 281 HA 0.13 0.23 0.89 -0.75 4.63 5.13 3hdyA1 HIS 281 HB2 0.04 -0.03 0.12 -0.04 3.26 3.36 3hdyA1 HIS 281 HB3 0.05 -0.01 0.01 -0.04 3.20 3.21 3hdyA1 HIS 281 HD2 0.06 0.04 0.00 -0.04 6.97 7.04 3hdyA1 HIS 281 HE1 0.05 0.17 -0.19 -0.04 7.75 7.73 3hdyA1 GLU 282 H 0.15 0.64 0.44 -0.55 8.60 9.29 3hdyA1 GLU 282 HA 0.00 0.16 0.82 -0.75 4.29 4.51 3hdyA1 GLU 282 HB2 0.14 -0.04 0.02 -0.04 2.09 2.17 3hdyA1 GLU 282 HB3 -0.24 0.02 0.02 -0.04 1.99 1.74 3hdyA1 GLU 282 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.32 3hdyA1 GLU 282 HG3 0.11 0.02 -0.48 -0.04 2.34 1.95 3hdyA1 THR 283 H -0.15 0.25 0.19 -0.55 8.28 8.02 3hdyA1 THR 283 HA -0.07 0.25 1.08 -0.75 4.39 4.90 3hdyA1 THR 283 HB -0.07 -0.00 0.09 -0.04 4.32 4.29 3hdyA1 THR 283 HG23 -0.07 0.01 -0.16 -0.04 1.22 0.95 3hdyA1 HIS 284 H 0.04 0.67 0.34 -0.55 8.41 8.91 3hdyA1 HIS 284 HA 0.02 0.19 1.02 -0.75 4.63 5.10 3hdyA1 HIS 284 HB2 0.01 -0.00 0.02 -0.04 3.26 3.24 3hdyA1 HIS 284 HB3 0.02 0.03 -0.05 -0.04 3.20 3.15 3hdyA1 HIS 284 HD2 0.02 0.02 -0.04 -0.04 6.97 6.94 3hdyA1 HIS 284 HE1 0.11 0.00 -0.14 -0.04 7.75 7.68 3hdyA1 ASP 285 H 0.10 0.18 0.10 -0.55 8.40 8.23 3hdyA1 ASP 285 HA 0.06 0.11 0.56 -0.75 4.63 4.61 3hdyA1 ASP 285 HB2 0.07 -0.02 0.13 -0.04 2.71 2.85 3hdyA1 ASP 285 HB3 0.07 0.01 0.22 -0.04 2.70 2.95 3hdyA1 THR 286 H 0.07 0.57 -0.26 -0.55 8.28 8.11 3hdyA1 THR 286 HA 0.06 0.19 0.72 -0.75 4.39 4.60 3hdyA1 THR 286 HB 0.04 -0.00 -0.25 -0.04 4.32 4.06 3hdyA1 THR 286 HG23 0.03 -0.03 -0.43 -0.04 1.22 0.75 3hdyA1 GLU 287 H 0.04 0.12 0.10 -0.55 8.60 8.31 3hdyA1 GLU 287 HA 0.04 0.26 0.39 -0.75 4.29 4.22 3hdyA1 GLU 287 HB2 0.03 -0.05 0.11 -0.04 2.09 2.13 3hdyA1 GLU 287 HB3 0.02 0.01 -0.02 -0.04 1.99 1.95 3hdyA1 GLU 287 HG2 0.06 0.18 0.06 -0.04 2.34 2.59 3hdyA1 GLU 287 HG3 0.06 -0.03 0.03 -0.04 2.34 2.35 3hdyA1 GLN 288 H 0.02 0.13 -0.16 -0.55 8.47 7.91 3hdyA1 GLN 288 HA 0.01 0.03 0.64 -0.75 4.36 4.29 3hdyA1 GLN 288 HB2 -0.02 0.14 -0.32 -0.04 2.15 1.90 3hdyA1 GLN 288 HB3 0.01 -0.03 -0.12 -0.04 2.02 1.83 3hdyA1 GLN 288 HG2 0.08 -0.01 -0.45 -0.04 2.40 1.98 3hdyA1 GLN 288 HG3 0.13 -0.09 -0.01 -0.04 2.39 2.38 3hdyA1 GLN 288 HE21 0.09 -0.03 -0.05 -0.04 6.97 6.93 3hdyA1 GLN 288 HE22 0.10 0.01 -0.24 -0.04 7.69 7.51 3hdyA1 LEU 289 H 0.04 0.05 0.07 -0.55 8.37 7.99 3hdyA1 LEU 289 HA -0.03 0.21 0.79 -0.75 4.35 4.56 3hdyA1 LEU 289 HB2 -0.03 -0.06 -0.09 -0.04 1.64 1.41 3hdyA1 LEU 289 HB3 -0.05 0.01 -0.08 -0.04 1.64 1.48 3hdyA1 LEU 289 HG -0.12 0.05 -0.03 -0.04 1.64 1.50 3hdyA1 LEU 289 HD13 -0.28 0.01 -0.10 -0.04 0.93 0.52 3hdyA1 LEU 289 HD23 -0.19 -0.01 -0.12 -0.04 0.89 0.52 3hdyA1 LEU 290 H 0.09 -0.01 0.07 -0.55 8.37 7.97 3hdyA1 LEU 290 HA -0.04 0.27 0.83 -0.75 4.35 4.66 3hdyA1 LEU 290 HB2 -0.17 0.11 0.02 -0.04 1.64 1.56 3hdyA1 LEU 290 HB3 -0.16 -0.02 -0.03 -0.04 1.64 1.40 3hdyA1 LEU 290 HG -0.08 -0.17 -0.20 -0.04 1.64 1.15 3hdyA1 LEU 290 HD13 -0.18 -0.02 -0.21 -0.04 0.93 0.48 3hdyA1 LEU 290 HD23 -0.07 0.06 -0.25 -0.04 0.89 0.59 3hdyA1 PRO 291 HA 0.03 0.09 0.48 -0.51 4.44 4.53 3hdyA1 PRO 291 HB2 -0.07 0.02 -0.06 -0.04 2.28 2.13 3hdyA1 PRO 291 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 3hdyA1 PRO 291 HG2 -0.05 0.04 0.03 -0.04 2.03 2.01 3hdyA1 PRO 291 HG3 -0.02 0.06 0.03 -0.04 2.03 2.06 3hdyA1 PRO 291 HD2 -0.09 0.06 0.14 -0.04 3.68 3.75 3hdyA1 PRO 291 HD3 -0.04 0.20 0.20 -0.04 3.65 3.98 3hdyA1 THR 292 H -0.24 0.09 -0.17 -0.55 8.28 7.41 3hdyA1 THR 292 HA -0.29 0.25 0.81 -0.75 4.39 4.42 3hdyA1 THR 292 HB -0.24 0.01 0.31 -0.04 4.32 4.36 3hdyA1 THR 292 HG23 -0.10 -0.00 -0.19 -0.04 1.22 0.89 3hdyA1 GLY 293 H -0.25 0.22 0.21 -0.55 8.43 8.07 3hdyA1 GLY 293 HA2 -0.14 0.07 0.43 -0.51 4.01 3.86 3hdyA1 GLY 293 HA3 0.05 -0.02 0.34 -0.51 4.01 3.88 3hdyA1 THR 294 H -0.26 0.29 0.08 -0.55 8.28 7.84 3hdyA1 THR 294 HA -0.13 0.33 1.16 -0.75 4.39 5.00 3hdyA1 THR 294 HB -0.05 -0.05 -0.01 -0.04 4.32 4.17 3hdyA1 THR 294 HG23 -0.06 0.03 -0.16 -0.04 1.22 0.99 3hdyA1 VAL 295 H -0.14 0.60 0.36 -0.55 8.24 8.51 3hdyA1 VAL 295 HA -0.19 0.29 1.11 -0.75 4.13 4.58 3hdyA1 VAL 295 HB -0.13 -0.07 0.15 -0.04 2.12 2.03 3hdyA1 VAL 295 HG13 -0.48 0.01 -0.17 -0.04 0.97 0.30 3hdyA1 VAL 295 HG23 -0.15 -0.01 -0.11 -0.04 0.95 0.63 3hdyA1 ASN 296 H -0.20 0.79 0.46 -0.55 8.53 9.04 3hdyA1 ASN 296 HA 0.03 0.17 0.95 -0.75 4.76 5.16 3hdyA1 ASN 296 HB2 -0.12 -0.04 0.14 -0.04 2.88 2.83 3hdyA1 ASN 296 HB3 0.01 0.05 0.06 -0.04 2.79 2.87 3hdyA1 ASN 296 HD21 -0.18 -0.02 -0.09 -0.04 7.03 6.70 3hdyA1 ASN 296 HD22 -0.21 0.01 -0.07 -0.04 7.74 7.43 3hdyA1 TYR 297 H 0.26 0.84 0.32 -0.55 8.29 9.16 3hdyA1 TYR 297 HA 0.05 0.11 1.02 -0.75 4.56 5.00 3hdyA1 TYR 297 HB2 0.11 0.21 0.15 -0.04 3.06 3.48 3hdyA1 TYR 297 HB3 0.10 0.00 0.20 -0.04 2.98 3.25 3hdyA1 TYR 297 HD2 0.19 -0.00 -0.12 -0.04 7.15 7.18 3hdyA1 TYR 297 HE2 0.11 -0.05 -0.09 -0.04 6.85 6.77 3hdyA1 PRO 298 HA 0.24 0.02 0.36 -0.51 4.44 4.55 3hdyA1 PRO 298 HB2 -0.09 0.14 0.01 -0.04 2.28 2.30 3hdyA1 PRO 298 HB3 0.00 -0.07 -0.04 -0.04 2.02 1.86 3hdyA1 PRO 298 HG2 -0.22 0.06 0.04 -0.04 2.03 1.88 3hdyA1 PRO 298 HG3 -0.05 0.03 0.06 -0.04 2.03 2.03 3hdyA1 PRO 298 HD2 -0.07 0.29 0.12 -0.04 3.68 3.98 3hdyA1 PRO 298 HD3 -0.03 0.03 -0.41 -0.04 3.65 3.20 3hdyA1 ASN 299 H 0.03 0.12 -0.24 -0.55 8.53 7.89 3hdyA1 ASN 299 HA -0.03 0.22 0.90 -0.75 4.76 5.10 3hdyA1 ASN 299 HB2 -0.05 -0.02 0.08 -0.04 2.88 2.85 3hdyA1 ASN 299 HB3 -0.05 -0.03 0.16 -0.04 2.79 2.83 3hdyA1 ASN 299 HD21 -0.18 0.32 0.17 -0.04 7.03 7.30 3hdyA1 ASN 299 HD22 -0.12 -0.13 0.11 -0.04 7.74 7.56 3hdyA1 ASP 300 H 0.03 0.44 -0.13 -0.55 8.40 8.19 3hdyA1 ASP 300 HA -0.21 0.07 0.87 -0.75 4.63 4.61 3hdyA1 ASP 300 HB2 0.15 -0.02 -0.01 -0.04 2.71 2.79 3hdyA1 ASP 300 HB3 -0.53 -0.03 -0.05 -0.04 2.70 2.05 3hdyA1 TYR 301 H -0.41 0.04 0.10 -0.55 8.29 7.47 3hdyA1 TYR 301 HA -0.29 -0.05 0.38 -0.75 4.56 3.84 3hdyA1 TYR 301 HB2 -1.02 0.40 -0.02 -0.04 3.06 2.39 3hdyA1 TYR 301 HB3 -1.29 -0.21 0.14 -0.04 2.98 1.58 3hdyA1 TYR 301 HD2 -0.47 0.06 -0.14 -0.04 7.15 6.56 3hdyA1 TYR 301 HE2 -0.16 0.01 -0.05 -0.04 6.85 6.61 3hdyA1 ALA 302 H -0.16 0.02 0.16 -0.55 8.40 7.87 3hdyA1 ALA 302 HA -0.06 0.14 0.52 -0.75 4.34 4.19 3hdyA1 ALA 302 HB3 0.19 -0.02 0.10 -0.04 1.41 1.64 3hdyA1 TYR 303 H -0.75 -0.11 -0.02 -0.55 8.29 6.87 3hdyA1 TYR 303 HA -0.46 0.23 0.70 -0.75 4.56 4.27 3hdyA1 TYR 303 HB2 -0.32 -0.06 0.14 -0.04 3.06 2.78 3hdyA1 TYR 303 HB3 -1.28 -0.07 -0.04 -0.04 2.98 1.56 3hdyA1 TYR 303 HD2 -0.18 0.01 -0.17 -0.04 7.15 6.77 3hdyA1 TYR 303 HE2 -0.68 0.01 -0.07 -0.04 6.85 6.07 3hdyA1 THR 304 H -0.08 0.37 0.37 -0.55 8.28 8.39 3hdyA1 THR 304 HA -0.11 0.26 0.59 -0.75 4.39 4.37 3hdyA1 THR 304 HB -0.31 -0.08 0.04 -0.04 4.32 3.93 3hdyA1 THR 304 HG23 -0.48 0.03 0.02 -0.04 1.22 0.75 3hdyA1 ARG 305 H 0.12 0.14 0.17 -0.55 8.46 8.33 3hdyA1 ARG 305 HA 0.28 0.23 0.82 -0.75 4.34 4.91 3hdyA1 ARG 305 HB2 0.03 0.05 -0.02 -0.04 1.90 1.92 3hdyA1 ARG 305 HB3 0.16 0.05 -0.26 -0.04 1.80 1.72 3hdyA1 ARG 305 HG2 0.08 -0.10 -0.05 -0.04 1.67 1.56 3hdyA1 ARG 305 HG3 0.02 -0.01 -0.24 -0.04 1.67 1.40 3hdyA1 ARG 305 HD2 0.04 -0.02 -0.14 -0.04 3.22 3.06 3hdyA1 ARG 305 HD3 0.15 0.03 -0.14 -0.04 3.22 3.21 3hdyA1 VAL 306 H -0.01 0.58 0.39 -0.55 8.24 8.65 3hdyA1 VAL 306 HA -0.44 0.33 1.09 -0.75 4.13 4.36 3hdyA1 VAL 306 HB -0.21 -0.04 0.04 -0.04 2.12 1.86 3hdyA1 VAL 306 HG13 -1.02 -0.01 -0.09 -0.04 0.97 -0.18 3hdyA1 VAL 306 HG23 -0.13 0.03 -0.13 -0.04 0.95 0.67 3hdyA1 SER 307 H -0.38 0.38 0.37 -0.55 8.46 8.28 3hdyA1 SER 307 HA -0.22 0.35 1.18 -0.75 4.49 5.05 3hdyA1 SER 307 HB2 -0.37 -0.06 0.10 -0.04 3.95 3.57 3hdyA1 SER 307 HB3 -0.29 0.01 0.01 -0.04 3.93 3.62 3hdyA1 GLU 308 H -0.20 0.76 0.37 -0.55 8.60 8.98 3hdyA1 GLU 308 HA -0.21 0.20 1.08 -0.75 4.29 4.60 3hdyA1 GLU 308 HB2 -0.05 0.00 0.04 -0.04 2.09 2.04 3hdyA1 GLU 308 HB3 0.22 0.09 0.21 -0.04 1.99 2.47 3hdyA1 GLU 308 HG2 0.09 -0.13 -0.03 -0.04 2.34 2.24 3hdyA1 GLU 308 HG3 0.02 0.05 -0.01 -0.04 2.34 2.35 3hdyA1 PHE 309 H -0.11 0.50 0.33 -0.55 8.34 8.50 3hdyA1 PHE 309 HA -0.10 0.05 0.30 -0.75 4.62 4.12 3hdyA1 PHE 309 HB2 -0.13 0.05 0.22 -0.04 3.15 3.25 3hdyA1 PHE 309 HB3 -0.23 0.07 0.11 -0.04 3.06 2.98 3hdyA1 PHE 309 HD2 -0.30 0.07 -0.02 -0.04 7.28 6.99 3hdyA1 PHE 309 HE2 -0.03 0.06 -0.18 -0.04 7.38 7.19 3hdyA1 PHE 309 HZ 0.04 0.21 -0.08 -0.04 7.32 7.46 3hdyA1 LYS 310 H 0.05 0.13 0.00 -0.55 8.42 8.05 3hdyA1 LYS 310 HA -0.01 -0.04 0.45 -0.75 4.32 3.97 3hdyA1 LYS 310 HB2 -0.06 -0.03 0.11 -0.04 1.87 1.84 3hdyA1 LYS 310 HB3 -0.07 0.21 0.06 -0.04 1.79 1.95 3hdyA1 LYS 310 HG2 0.00 0.06 0.02 -0.04 1.46 1.49 3hdyA1 LYS 310 HG3 -0.01 -0.19 0.12 -0.04 1.46 1.34 3hdyA1 LYS 310 HD2 -0.03 0.06 0.12 -0.04 1.69 1.80 3hdyA1 LYS 310 HD3 -0.02 -0.10 0.15 -0.04 1.68 1.67 3hdyA1 LYS 310 HE2 -0.04 -0.04 0.09 -0.04 2.99 2.96 3hdyA1 LYS 310 HE3 0.03 -0.02 0.06 -0.04 2.99 3.02 3hdyA1 HIS 311 H 0.10 0.18 -0.31 -0.55 8.41 7.82 3hdyA1 HIS 311 HA 0.01 0.11 0.43 -0.75 4.63 4.43 3hdyA1 HIS 311 HB2 0.00 0.16 0.09 -0.04 3.26 3.48 3hdyA1 HIS 311 HB3 0.09 -0.07 -0.06 -0.04 3.20 3.11 3hdyA1 HIS 311 HD2 0.04 -0.01 -0.08 -0.04 6.97 6.88 3hdyA1 HIS 311 HE1 -0.03 -0.03 0.00 -0.04 7.75 7.66 3hdyA1 ILE 312 H -0.00 0.30 -0.27 -0.55 8.25 7.73 3hdyA1 ILE 312 HA -1.00 0.08 0.48 -0.75 4.18 2.99 3hdyA1 ILE 312 HB 0.04 0.05 0.11 -0.04 1.89 2.05 3hdyA1 ILE 312 HG12 0.24 -0.06 -0.09 -0.04 1.49 1.54 3hdyA1 ILE 312 HG13 0.08 -0.00 -0.01 -0.04 1.21 1.24 3hdyA1 ILE 312 HG23 0.12 -0.02 -0.11 -0.04 0.93 0.88 3hdyA1 ILE 312 HD13 0.05 -0.03 -0.12 -0.04 0.88 0.74 3hdyA1 THR 313 H -0.05 0.58 0.18 -0.55 8.28 8.44 3hdyA1 THR 313 HA -0.04 0.11 0.54 -0.75 4.39 4.25 3hdyA1 THR 313 HB -0.05 0.02 0.01 -0.04 4.32 4.26 3hdyA1 THR 313 HG23 -0.06 0.01 -0.06 -0.04 1.22 1.08 3hdyA1 GLY 314 H -0.06 0.43 -0.08 -0.55 8.43 8.18 3hdyA1 GLY 314 HA2 -0.02 0.09 0.29 -0.51 4.01 3.86 3hdyA1 GLY 314 HA3 -0.01 0.11 0.61 -0.51 4.01 4.22 3hdyA1 GLN 315 H -0.02 -0.10 -0.15 -0.55 8.47 7.65 3hdyA1 GLN 315 HA 0.03 0.07 0.36 -0.75 4.36 4.07 3hdyA1 GLN 315 HB2 0.01 0.00 0.04 -0.04 2.15 2.17 3hdyA1 GLN 315 HB3 0.01 -0.11 0.07 -0.04 2.02 1.94 3hdyA1 GLN 315 HG2 0.11 0.12 -0.35 -0.04 2.40 2.24 3hdyA1 GLN 315 HG3 0.11 0.03 0.07 -0.04 2.39 2.56 3hdyA1 GLN 315 HE21 0.27 0.18 0.31 -0.04 6.97 7.69 3hdyA1 GLN 315 HE22 0.26 0.10 0.09 -0.04 7.69 8.11 3hdyA1 ARG 316 H 0.05 0.13 0.22 -0.55 8.46 8.31 3hdyA1 ARG 316 HA 0.04 0.19 0.91 -0.75 4.34 4.72 3hdyA1 ARG 316 HB2 0.03 0.07 0.09 -0.04 1.90 2.04 3hdyA1 ARG 316 HB3 0.03 -0.04 0.16 -0.04 1.80 1.91 3hdyA1 ARG 316 HG2 0.03 -0.02 -0.22 -0.04 1.67 1.41 3hdyA1 ARG 316 HG3 0.03 0.03 0.04 -0.04 1.67 1.72 3hdyA1 ARG 316 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 3hdyA1 ARG 316 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3hdyA1 HIS 317 H 0.09 0.36 0.20 -0.55 8.41 8.52 3hdyA1 HIS 317 HA 0.05 0.06 0.62 -0.75 4.63 4.60 3hdyA1 HIS 317 HB2 0.01 0.02 -0.47 -0.04 3.26 2.79 3hdyA1 HIS 317 HB3 -0.03 0.27 -0.05 -0.04 3.20 3.35 3hdyA1 HIS 317 HD2 0.04 0.17 -0.05 -0.04 6.97 7.09 3hdyA1 HIS 317 HE1 -0.31 0.01 -0.03 -0.04 7.75 7.37 3hdyA1 HIS 318 H -0.10 0.14 0.14 -0.55 8.41 8.05 3hdyA1 HIS 318 HA 0.05 0.12 0.54 -0.75 4.63 4.58 3hdyA1 HIS 318 HB2 0.02 0.01 0.09 -0.04 3.26 3.34 3hdyA1 HIS 318 HB3 -0.04 -0.01 0.08 -0.04 3.20 3.19 3hdyA1 HIS 318 HD2 0.05 -0.00 -0.18 -0.04 6.97 6.80 3hdyA1 HIS 318 HE1 0.04 0.05 -0.01 -0.04 7.75 7.78 3hdyA1 GLN 319 H 0.57 -0.05 -0.21 -0.55 8.47 8.23 3hdyA1 GLN 319 HA -0.04 0.33 0.86 -0.75 4.36 4.76 3hdyA1 GLN 319 HB2 -0.28 -0.06 -0.05 -0.04 2.15 1.72 3hdyA1 GLN 319 HB3 -0.14 -0.02 0.11 -0.04 2.02 1.93 3hdyA1 GLN 319 HG2 -0.05 -0.00 -0.02 -0.04 2.40 2.28 3hdyA1 GLN 319 HG3 -0.81 -0.07 -0.35 -0.04 2.39 1.12 3hdyA1 GLN 319 HE21 0.09 -0.00 -0.08 -0.04 6.97 6.94 3hdyA1 GLN 319 HE22 0.09 -0.01 -0.08 -0.04 7.69 7.64 3hdyA1 THR 320 H -0.04 0.41 0.32 -0.55 8.28 8.41 3hdyA1 THR 320 HA -0.08 0.09 0.68 -0.75 4.39 4.32 3hdyA1 THR 320 HB 0.00 0.34 -0.32 -0.04 4.32 4.30 3hdyA1 THR 320 HG23 0.06 -0.00 -0.23 -0.04 1.22 1.01 3hdyA1 SER 321 H 0.01 0.15 0.20 -0.55 8.46 8.28 3hdyA1 SER 321 HA 0.05 0.29 1.24 -0.75 4.49 5.31 3hdyA1 SER 321 HB2 0.05 -0.06 0.07 -0.04 3.95 3.97 3hdyA1 SER 321 HB3 0.11 0.10 0.04 -0.04 3.93 4.14 3hdyA1 VAL 322 H 0.09 0.53 0.39 -0.55 8.24 8.70 3hdyA1 VAL 322 HA -0.20 0.27 1.26 -0.75 4.13 4.71 3hdyA1 VAL 322 HB -0.29 0.04 0.07 -0.04 2.12 1.89 3hdyA1 VAL 322 HG13 -0.05 -0.04 -0.22 -0.04 0.97 0.62 3hdyA1 VAL 322 HG23 0.09 -0.00 -0.09 -0.04 0.95 0.90 3hdyA1 VAL 323 H -0.35 0.43 0.41 -0.55 8.24 8.18 3hdyA1 VAL 323 HA -0.08 0.26 1.02 -0.75 4.13 4.58 3hdyA1 VAL 323 HB 0.10 -0.02 -0.11 -0.04 2.12 2.04 3hdyA1 VAL 323 HG13 -0.17 -0.00 0.01 -0.04 0.97 0.77 3hdyA1 VAL 323 HG23 -0.28 0.02 -0.20 -0.04 0.95 0.45 3hdyA1 TYR 324 H 0.15 0.54 0.29 -0.55 8.29 8.72 3hdyA1 TYR 324 HA -0.22 0.32 1.12 -0.75 4.56 5.03 3hdyA1 TYR 324 HB2 -0.03 -0.03 0.20 -0.04 3.06 3.16 3hdyA1 TYR 324 HB3 -0.54 0.03 0.07 -0.04 2.98 2.50 3hdyA1 TYR 324 HD2 -0.93 0.16 0.01 -0.04 7.15 6.34 3hdyA1 TYR 324 HE2 -0.32 -0.01 -0.09 -0.04 6.85 6.40 3hdyA1 GLU 325 H -0.05 0.38 0.33 -0.55 8.60 8.71 3hdyA1 GLU 325 HA 0.09 0.26 1.08 -0.75 4.29 4.97 3hdyA1 GLU 325 HB2 0.02 -0.09 0.18 -0.04 2.09 2.16 3hdyA1 GLU 325 HB3 0.02 0.06 -0.05 -0.04 1.99 1.97 3hdyA1 GLU 325 HG2 0.46 0.04 -0.15 -0.04 2.34 2.65 3hdyA1 GLU 325 HG3 0.15 -0.04 -0.24 -0.04 2.34 2.17 3hdyA1 TYR 326 H 0.09 0.67 0.33 -0.55 8.29 8.83 3hdyA1 TYR 326 HA -0.00 0.24 1.03 -0.75 4.56 5.08 3hdyA1 TYR 326 HB2 -0.05 -0.07 0.20 -0.04 3.06 3.11 3hdyA1 TYR 326 HB3 -0.02 0.12 0.00 -0.04 2.98 3.04 3hdyA1 TYR 326 HD2 0.02 0.15 -0.15 -0.04 7.15 7.14 3hdyA1 TYR 326 HE2 0.06 -0.06 -0.07 -0.04 6.85 6.75 3hdyA1 PRO 327 HA -0.10 0.10 0.60 -0.51 4.44 4.53 3hdyA1 PRO 327 HB2 -0.09 0.06 0.10 -0.04 2.28 2.31 3hdyA1 PRO 327 HB3 -0.21 0.27 0.26 -0.04 2.02 2.30 3hdyA1 PRO 327 HG2 -0.19 0.15 -0.15 -0.04 2.03 1.79 3hdyA1 PRO 327 HG3 -0.24 -0.10 0.08 -0.04 2.03 1.73 3hdyA1 PRO 327 HD2 -0.05 0.25 0.28 -0.04 3.68 4.12 3hdyA1 PRO 327 HD3 -0.12 0.01 0.21 -0.04 3.65 3.71 3hdyA1 ARG 328 H -0.02 0.64 0.27 -0.55 8.46 8.79 3hdyA1 ARG 328 HA 0.01 0.11 0.80 -0.75 4.34 4.51 3hdyA1 ARG 328 HB2 0.03 -0.10 -0.40 -0.04 1.90 1.39 3hdyA1 ARG 328 HB3 0.02 0.05 -0.07 -0.04 1.80 1.75 3hdyA1 ARG 328 HG2 0.01 0.22 -0.48 -0.04 1.67 1.39 3hdyA1 ARG 328 HG3 0.00 -0.06 -0.24 -0.04 1.67 1.33 3hdyA1 ARG 328 HD2 0.00 -0.08 0.02 -0.04 3.22 3.12 3hdyA1 ARG 328 HD3 0.01 0.12 0.10 -0.04 3.22 3.41 3hdyA1 ALA 329 H 0.02 0.09 0.13 -0.55 8.40 8.09 3hdyA1 ALA 329 HA 0.05 0.17 0.76 -0.75 4.34 4.57 3hdyA1 ALA 329 HB3 0.04 -0.01 0.12 -0.04 1.41 1.51 3hdyA1 GLU 330 H 0.03 0.02 0.10 -0.55 8.60 8.20 3hdyA1 GLU 330 HA 0.04 0.18 0.64 -0.75 4.29 4.39 3hdyA1 GLU 330 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 3hdyA1 GLU 330 HB3 0.02 0.01 -0.05 -0.04 1.99 1.93 3hdyA1 GLU 330 HG2 0.01 -0.00 0.01 -0.04 2.34 2.31 3hdyA1 GLU 330 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 3hdyA1 GLY 331 H 0.02 0.20 0.17 -0.55 8.43 8.27 3hdyA1 GLY 331 HA2 0.02 -0.03 0.26 -0.51 4.01 3.75 3hdyA1 GLY 331 HA3 0.02 0.20 0.76 -0.51 4.01 4.48 3hdyA1 ASP 332 H -0.04 0.10 0.13 -0.55 8.40 8.04 3hdyA1 ASP 332 HA -0.14 0.06 0.50 -0.75 4.63 4.30 3hdyA1 ASP 332 HB2 -0.28 0.00 0.11 -0.04 2.71 2.50 3hdyA1 ASP 332 HB3 -0.38 0.06 -0.05 -0.04 2.70 2.28 3hdyA1 PRO 333 HA -0.05 0.17 0.29 -0.51 4.44 4.34 3hdyA1 PRO 333 HB2 -0.41 -0.06 0.06 -0.04 2.28 1.82 3hdyA1 PRO 333 HB3 -0.48 0.05 0.03 -0.04 2.02 1.58 3hdyA1 PRO 333 HG2 -0.26 -0.07 0.12 -0.04 2.03 1.78 3hdyA1 PRO 333 HG3 -0.12 0.11 0.11 -0.04 2.03 2.09 3hdyA1 PRO 333 HD2 -0.20 0.01 0.20 -0.04 3.68 3.65 3hdyA1 PRO 333 HD3 -0.12 0.13 0.28 -0.04 3.65 3.90 3hdyA1 TYR 334 H 0.10 0.63 0.31 -0.55 8.29 8.78 3hdyA1 TYR 334 HA -0.03 0.06 0.92 -0.75 4.56 4.76 3hdyA1 TYR 334 HB2 0.22 0.14 0.08 -0.04 3.06 3.45 3hdyA1 TYR 334 HB3 -0.14 -0.05 0.01 -0.04 2.98 2.76 3hdyA1 TYR 334 HD2 0.10 -0.06 -0.01 -0.04 7.15 7.14 3hdyA1 TYR 334 HE2 0.10 -0.01 0.03 -0.04 6.85 6.92 3hdyA1 TYR 335 H 0.36 0.47 0.26 -0.55 8.29 8.82 3hdyA1 TYR 335 HA 0.02 0.21 1.01 -0.75 4.56 5.05 3hdyA1 TYR 335 HB2 -0.04 -0.08 0.12 -0.04 3.06 3.02 3hdyA1 TYR 335 HB3 -0.02 0.16 -0.00 -0.04 2.98 3.08 3hdyA1 TYR 335 HD2 -0.18 0.04 -0.10 -0.04 7.15 6.88 3hdyA1 TYR 335 HE2 0.08 -0.01 -0.11 -0.04 6.85 6.76 3hdyA1 PRO 336 HA -0.32 0.17 0.69 -0.51 4.44 4.47 3hdyA1 PRO 336 HB2 -0.47 -0.03 -0.20 -0.04 2.28 1.54 3hdyA1 PRO 336 HB3 -1.50 0.05 -0.06 -0.04 2.02 0.48 3hdyA1 PRO 336 HG2 -0.15 -0.04 -0.46 -0.04 2.03 1.34 3hdyA1 PRO 336 HG3 -0.04 0.07 -0.11 -0.04 2.03 1.91 3hdyA1 PRO 336 HD2 -0.09 0.07 0.14 -0.04 3.68 3.76 3hdyA1 PRO 336 HD3 0.04 0.20 -0.02 -0.04 3.65 3.83 3hdyA1 VAL 337 H -0.12 0.24 0.06 -0.55 8.24 7.87 3hdyA1 VAL 337 HA -0.01 0.25 0.87 -0.75 4.13 4.48 3hdyA1 VAL 337 HB 0.12 -0.05 0.16 -0.04 2.12 2.30 3hdyA1 VAL 337 HG13 0.06 0.00 -0.12 -0.04 0.97 0.88 3hdyA1 VAL 337 HG23 0.29 0.05 -0.23 -0.04 0.95 1.03 3hdyA1 PRO 338 HA -0.03 0.03 0.35 -0.51 4.44 4.28 3hdyA1 PRO 338 HB2 -0.12 -0.10 0.17 -0.04 2.28 2.20 3hdyA1 PRO 338 HB3 -0.04 0.03 0.06 -0.04 2.02 2.02 3hdyA1 PRO 338 HG2 0.05 0.04 0.02 -0.04 2.03 2.10 3hdyA1 PRO 338 HG3 -0.06 0.03 -0.05 -0.04 2.03 1.91 3hdyA1 PRO 338 HD2 -0.56 0.08 0.15 -0.04 3.68 3.30 3hdyA1 PRO 338 HD3 -0.18 0.57 -0.12 -0.04 3.65 3.88 3hdyA1 ARG 339 H 0.02 0.30 0.37 -0.55 8.46 8.60 3hdyA1 ARG 339 HA -0.04 0.04 0.46 -0.75 4.34 4.05 3hdyA1 ARG 339 HB2 -0.02 0.03 0.12 -0.04 1.90 1.99 3hdyA1 ARG 339 HB3 -0.07 0.21 0.06 -0.04 1.80 1.97 3hdyA1 ARG 339 HG2 0.01 0.25 0.03 -0.04 1.67 1.93 3hdyA1 ARG 339 HG3 0.02 -0.41 -0.06 -0.04 1.67 1.18 3hdyA1 ARG 339 HD2 -0.01 0.10 -0.03 -0.04 3.22 3.25 3hdyA1 ARG 339 HD3 0.03 -0.03 0.01 -0.04 3.22 3.20 3hdyA1 PRO 340 HA 0.01 0.07 0.36 -0.51 4.44 4.37 3hdyA1 PRO 340 HB2 0.00 0.03 0.09 -0.04 2.28 2.36 3hdyA1 PRO 340 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 3hdyA1 PRO 340 HG2 -0.01 0.09 0.07 -0.04 2.03 2.14 3hdyA1 PRO 340 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 3hdyA1 PRO 340 HD2 -0.01 0.18 0.15 -0.04 3.68 3.96 3hdyA1 PRO 340 HD3 -0.02 0.11 0.13 -0.04 3.65 3.84 3hdyA1 GLU 341 H 0.01 0.15 -0.10 -0.55 8.60 8.12 3hdyA1 GLU 341 HA 0.01 0.09 0.43 -0.75 4.29 4.08 3hdyA1 GLU 341 HB2 0.03 0.08 -0.02 -0.04 2.09 2.14 3hdyA1 GLU 341 HB3 0.02 0.04 0.11 -0.04 1.99 2.11 3hdyA1 GLU 341 HG2 0.02 -0.15 0.03 -0.04 2.34 2.20 3hdyA1 GLU 341 HG3 0.02 0.10 0.03 -0.04 2.34 2.46 3hdyA1 ASN 342 H 0.04 0.16 -0.12 -0.55 8.53 8.07 3hdyA1 ASN 342 HA 0.03 0.10 0.62 -0.75 4.76 4.75 3hdyA1 ASN 342 HB2 0.14 0.06 0.25 -0.04 2.88 3.29 3hdyA1 ASN 342 HB3 0.16 -0.02 0.12 -0.04 2.79 3.01 3hdyA1 ASN 342 HD21 0.09 -0.03 0.08 -0.04 7.03 7.13 3hdyA1 ASN 342 HD22 0.13 0.30 0.23 -0.04 7.74 8.35 3hdyA1 ALA 343 H 0.07 0.59 0.07 -0.55 8.40 8.58 3hdyA1 ALA 343 HA 0.15 0.04 0.44 -0.75 4.34 4.22 3hdyA1 ALA 343 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 3hdyA1 GLU 344 H 0.03 0.37 -0.45 -0.55 8.60 8.00 3hdyA1 GLU 344 HA -0.01 0.04 0.51 -0.75 4.29 4.07 3hdyA1 GLU 344 HB2 0.00 0.14 0.15 -0.04 2.09 2.34 3hdyA1 GLU 344 HB3 -0.01 0.10 0.09 -0.04 1.99 2.14 3hdyA1 GLU 344 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.26 3hdyA1 GLU 344 HG3 -0.03 -0.03 0.08 -0.04 2.34 2.32 3hdyA1 LEU 345 H 0.01 0.31 -0.02 -0.55 8.37 8.12 3hdyA1 LEU 345 HA -0.06 0.07 0.52 -0.75 4.35 4.14 3hdyA1 LEU 345 HB2 0.03 0.08 0.23 -0.04 1.64 1.93 3hdyA1 LEU 345 HB3 0.02 -0.01 0.13 -0.04 1.64 1.74 3hdyA1 LEU 345 HG 0.07 0.02 0.02 -0.04 1.64 1.72 3hdyA1 LEU 345 HD13 0.15 -0.03 -0.21 -0.04 0.93 0.80 3hdyA1 LEU 345 HD23 0.16 0.01 -0.06 -0.04 0.89 0.95 3hdyA1 TYR 346 H 0.04 0.70 -0.02 -0.55 8.29 8.46 3hdyA1 TYR 346 HA 0.00 -0.04 0.33 -0.75 4.56 4.10 3hdyA1 TYR 346 HB2 -0.54 -0.03 0.07 -0.04 3.06 2.52 3hdyA1 TYR 346 HB3 -0.09 0.08 0.12 -0.04 2.98 3.04 3hdyA1 TYR 346 HD2 -0.03 -0.02 -0.09 -0.04 7.15 6.96 3hdyA1 TYR 346 HE2 0.05 0.03 -0.13 -0.04 6.85 6.76 3hdyA1 LYS 347 H -0.02 0.48 -0.27 -0.55 8.42 8.06 3hdyA1 LYS 347 HA -0.28 -0.01 0.35 -0.75 4.32 3.63 3hdyA1 LYS 347 HB2 -0.07 0.16 0.18 -0.04 1.87 2.10 3hdyA1 LYS 347 HB3 -0.12 -0.02 -0.03 -0.04 1.79 1.57 3hdyA1 LYS 347 HG2 -0.03 -0.05 0.07 -0.04 1.46 1.41 3hdyA1 LYS 347 HG3 0.05 0.07 0.09 -0.04 1.46 1.63 3hdyA1 LYS 347 HD2 -0.01 0.00 0.00 -0.04 1.69 1.65 3hdyA1 LYS 347 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 3hdyA1 LYS 347 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 3hdyA1 LYS 347 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 3hdyA1 LYS 348 H -0.30 0.40 -0.39 -0.55 8.42 7.57 3hdyA1 LYS 348 HA -0.43 0.05 0.52 -0.75 4.32 3.70 3hdyA1 LYS 348 HB2 -0.95 0.09 0.13 -0.04 1.87 1.10 3hdyA1 LYS 348 HB3 -1.35 -0.04 0.05 -0.04 1.79 0.42 3hdyA1 LYS 348 HG2 -0.34 -0.06 0.03 -0.04 1.46 1.05 3hdyA1 LYS 348 HG3 -0.31 0.26 0.16 -0.04 1.46 1.53 3hdyA1 LYS 348 HD2 -0.50 0.01 0.06 -0.04 1.69 1.22 3hdyA1 LYS 348 HD3 -0.31 -0.04 0.03 -0.04 1.68 1.31 3hdyA1 LYS 348 HE2 -0.13 0.02 -0.02 -0.04 2.99 2.82 3hdyA1 LYS 348 HE3 -0.08 -0.04 0.01 -0.04 2.99 2.85 3hdyA1 TYR 349 H -0.35 0.36 -0.02 -0.55 8.29 7.73 3hdyA1 TYR 349 HA -0.32 0.02 0.49 -0.75 4.56 3.99 3hdyA1 TYR 349 HB2 -0.23 0.14 0.15 -0.04 3.06 3.07 3hdyA1 TYR 349 HB3 -0.02 -0.05 -0.07 -0.04 2.98 2.80 3hdyA1 TYR 349 HD2 0.09 0.08 -0.07 -0.04 7.15 7.20 3hdyA1 TYR 349 HE2 0.20 0.08 -0.09 -0.04 6.85 7.00 3hdyA1 GLU 350 H -0.59 0.71 -0.16 -0.55 8.60 8.01 3hdyA1 GLU 350 HA -0.36 -0.00 0.38 -0.75 4.29 3.55 3hdyA1 GLU 350 HB2 -1.01 -0.01 -0.00 -0.04 2.09 1.02 3hdyA1 GLU 350 HB3 -0.36 0.20 0.13 -0.04 1.99 1.92 3hdyA1 GLU 350 HG2 -0.11 0.00 -0.16 -0.04 2.34 2.03 3hdyA1 GLU 350 HG3 -0.05 -0.02 0.03 -0.04 2.34 2.25 3hdyA1 ALA 351 H -0.29 0.43 -0.27 -0.55 8.40 7.73 3hdyA1 ALA 351 HA -0.12 0.02 0.45 -0.75 4.34 3.94 3hdyA1 ALA 351 HB3 -0.17 0.04 0.11 -0.04 1.41 1.35 3hdyA1 LEU 352 H -0.32 0.36 -0.16 -0.55 8.37 7.70 3hdyA1 LEU 352 HA -0.21 0.03 0.46 -0.75 4.35 3.87 3hdyA1 LEU 352 HB2 -0.96 0.15 0.21 -0.04 1.64 1.00 3hdyA1 LEU 352 HB3 -1.69 -0.04 -0.00 -0.04 1.64 -0.14 3hdyA1 LEU 352 HG -0.27 0.13 0.05 -0.04 1.64 1.50 3hdyA1 LEU 352 HD13 -0.39 -0.03 -0.01 -0.04 0.93 0.47 3hdyA1 LEU 352 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.70 3hdyA1 ALA 353 H -0.24 0.58 -0.10 -0.55 8.40 8.09 3hdyA1 ALA 353 HA 0.14 -0.00 0.44 -0.75 4.34 4.17 3hdyA1 ALA 353 HB3 -0.82 0.00 0.10 -0.04 1.41 0.65 3hdyA1 ASP 354 H -0.09 0.61 -0.06 -0.55 8.40 8.31 3hdyA1 ASP 354 HA 0.05 0.03 0.42 -0.75 4.63 4.39 3hdyA1 ASP 354 HB2 -0.04 0.05 0.16 -0.04 2.71 2.83 3hdyA1 ASP 354 HB3 0.01 -0.06 0.07 -0.04 2.70 2.67 3hdyA1 ALA 355 H 0.01 0.22 -0.64 -0.55 8.40 7.45 3hdyA1 ALA 355 HA 0.05 0.05 0.66 -0.75 4.34 4.34 3hdyA1 ALA 355 HB3 0.02 -0.01 0.10 -0.04 1.41 1.47 3hdyA1 ALA 356 H 0.19 0.30 -0.13 -0.55 8.40 8.22 3hdyA1 ALA 356 HA 0.22 -0.14 0.47 -0.75 4.34 4.13 3hdyA1 ALA 356 HB3 0.41 0.03 0.15 -0.04 1.41 1.97 3hdyA1 GLN 357 H 0.12 0.02 0.26 -0.55 8.47 8.33 3hdyA1 GLN 357 HA 0.10 0.16 0.44 -0.75 4.36 4.31 3hdyA1 GLN 357 HB2 0.06 -0.14 0.24 -0.04 2.15 2.28 3hdyA1 GLN 357 HB3 0.07 0.01 0.08 -0.04 2.02 2.14 3hdyA1 GLN 357 HG2 0.08 0.15 0.21 -0.04 2.40 2.79 3hdyA1 GLN 357 HG3 0.05 -0.06 0.11 -0.04 2.39 2.45 3hdyA1 GLN 357 HE21 0.04 -0.04 0.04 -0.04 6.97 6.97 3hdyA1 GLN 357 HE22 0.04 -0.04 0.06 -0.04 7.69 7.71 3hdyA1 ASP 358 H 0.04 0.05 0.06 -0.55 8.40 8.00 3hdyA1 ASP 358 HA -0.04 0.22 0.69 -0.75 4.63 4.75 3hdyA1 ASP 358 HB2 -0.02 -0.05 0.19 -0.04 2.71 2.78 3hdyA1 ASP 358 HB3 -0.07 0.14 0.36 -0.04 2.70 3.08 3hdyA1 VAL 359 H -0.00 0.45 -0.76 -0.55 8.24 7.38 3hdyA1 VAL 359 HA -0.30 0.22 0.94 -0.75 4.13 4.24 3hdyA1 VAL 359 HB 0.08 0.02 -0.02 -0.04 2.12 2.16 3hdyA1 VAL 359 HG13 -0.91 -0.03 -0.21 -0.04 0.97 -0.23 3hdyA1 VAL 359 HG23 0.11 -0.03 -0.23 -0.04 0.95 0.76 3hdyA1 THR 360 H -0.07 0.72 0.37 -0.55 8.28 8.76 3hdyA1 THR 360 HA 0.21 0.24 1.00 -0.75 4.39 5.08 3hdyA1 THR 360 HB 0.26 -0.01 0.13 -0.04 4.32 4.66 3hdyA1 THR 360 HG23 0.12 -0.03 -0.21 -0.04 1.22 1.06 3hdyA1 PHE 361 H 0.41 0.25 0.14 -0.55 8.34 8.59 3hdyA1 PHE 361 HA 0.03 0.25 0.89 -0.75 4.62 5.02 3hdyA1 PHE 361 HB2 0.09 0.00 0.10 -0.04 3.15 3.30 3hdyA1 PHE 361 HB3 0.10 0.05 -0.09 -0.04 3.06 3.07 3hdyA1 PHE 361 HD2 0.05 0.06 -0.05 -0.04 7.28 7.30 3hdyA1 PHE 361 HE2 -0.40 0.06 -0.04 -0.04 7.38 6.97 3hdyA1 PHE 361 HZ -0.93 0.00 -0.09 -0.04 7.32 6.27 3hdyA1 VAL 362 H 0.06 0.60 0.28 -0.55 8.24 8.63 3hdyA1 VAL 362 HA 0.14 0.10 0.50 -0.75 4.13 4.11 3hdyA1 VAL 362 HB 0.10 0.17 -0.06 -0.04 2.12 2.29 3hdyA1 VAL 362 HG13 0.03 0.01 -0.30 -0.04 0.97 0.66 3hdyA1 VAL 362 HG23 0.07 -0.06 -0.20 -0.04 0.95 0.72 3hdyA1 GLY 363 H 0.14 0.21 0.10 -0.55 8.43 8.33 3hdyA1 GLY 363 HA2 0.12 -0.02 0.35 -0.51 4.01 3.95 3hdyA1 GLY 363 HA3 0.05 0.19 0.95 -0.51 4.01 4.69 3hdyA1 ARG 364 H 0.10 0.10 0.20 -0.55 8.46 8.31 3hdyA1 ARG 364 HA 0.07 0.18 0.53 -0.75 4.34 4.37 3hdyA1 ARG 364 HB2 0.16 -0.03 0.17 -0.04 1.90 2.16 3hdyA1 ARG 364 HB3 0.09 -0.07 0.20 -0.04 1.80 1.98 3hdyA1 ARG 364 HG2 0.06 -0.03 -0.26 -0.04 1.67 1.40 3hdyA1 ARG 364 HG3 0.09 0.16 0.26 -0.04 1.67 2.15 3hdyA1 ARG 364 HD2 0.07 -0.13 0.08 -0.04 3.22 3.20 3hdyA1 ARG 364 HD3 0.01 0.27 0.07 -0.04 3.22 3.53 3hdyA1 LEU 365 H 0.03 0.08 0.01 -0.55 8.37 7.95 3hdyA1 LEU 365 HA 0.16 0.15 0.46 -0.75 4.35 4.36 3hdyA1 LEU 365 HB2 -0.07 0.21 -0.04 -0.04 1.64 1.70 3hdyA1 LEU 365 HB3 -0.14 -0.07 -0.29 -0.04 1.64 1.10 3hdyA1 LEU 365 HG -0.03 -0.12 0.05 -0.04 1.64 1.50 3hdyA1 LEU 365 HD13 -0.16 0.04 0.05 -0.04 0.93 0.81 3hdyA1 LEU 365 HD23 -0.06 0.03 -0.28 -0.04 0.89 0.55 3hdyA1 ALA 366 H 0.07 -0.01 -0.42 -0.55 8.40 7.50 3hdyA1 ALA 366 HA 0.28 0.10 0.36 -0.75 4.34 4.33 3hdyA1 ALA 366 HB3 0.14 -0.03 -0.17 -0.04 1.41 1.31 3hdyA1 THR 367 H 0.13 0.19 -0.42 -0.55 8.28 7.63 3hdyA1 THR 367 HA 0.23 0.27 0.80 -0.75 4.39 4.94 3hdyA1 THR 367 HB 0.10 0.02 0.08 -0.04 4.32 4.48 3hdyA1 THR 367 HG23 0.19 -0.02 -0.27 -0.04 1.22 1.08 3hdyA1 TYR 368 H 0.16 0.12 -0.51 -0.55 8.29 7.52 3hdyA1 TYR 368 HA -0.01 0.07 0.29 -0.75 4.56 4.17 3hdyA1 TYR 368 HB2 -0.46 -0.04 -0.21 -0.04 3.06 2.31 3hdyA1 TYR 368 HB3 -0.96 0.10 0.02 -0.04 2.98 2.10 3hdyA1 TYR 368 HD2 -0.14 0.02 0.03 -0.04 7.15 7.02 3hdyA1 TYR 368 HE2 -0.60 0.07 -0.07 -0.04 6.85 6.21 3hdyA1 ARG 369 H -0.11 0.33 -0.03 -0.55 8.46 8.09 3hdyA1 ARG 369 HA -0.24 0.16 0.95 -0.75 4.34 4.46 3hdyA1 ARG 369 HB2 -0.59 -0.08 -0.04 -0.04 1.90 1.16 3hdyA1 ARG 369 HB3 -1.03 -0.04 -0.15 -0.04 1.80 0.54 3hdyA1 ARG 369 HG2 -0.23 0.03 -0.10 -0.04 1.67 1.33 3hdyA1 ARG 369 HG3 -0.20 0.34 -0.36 -0.04 1.67 1.40 3hdyA1 ARG 369 HD2 -0.39 -0.10 -0.10 -0.04 3.22 2.60 3hdyA1 ARG 369 HD3 -0.24 -0.04 -0.08 -0.04 3.22 2.82 3hdyA1 TYR 370 H 0.00 0.18 0.04 -0.55 8.29 7.96 3hdyA1 TYR 370 HA 0.04 0.11 0.47 -0.75 4.56 4.43 3hdyA1 TYR 370 HB2 0.02 0.01 0.11 -0.04 3.06 3.16 3hdyA1 TYR 370 HB3 0.05 -0.03 0.20 -0.04 2.98 3.16 3hdyA1 TYR 370 HD2 0.16 -0.01 -0.08 -0.04 7.15 7.17 3hdyA1 TYR 370 HE2 0.42 -0.01 -0.02 -0.04 6.85 7.20 3hdyA1 TYR 371 H 0.22 0.46 0.35 -0.55 8.29 8.77 3hdyA1 TYR 371 HA 0.06 0.15 0.76 -0.75 4.56 4.77 3hdyA1 TYR 371 HB2 0.07 0.03 0.05 -0.04 3.06 3.17 3hdyA1 TYR 371 HB3 0.03 -0.05 -0.07 -0.04 2.98 2.85 3hdyA1 TYR 371 HD2 0.04 0.00 -0.16 -0.04 7.15 6.99 3hdyA1 TYR 371 HE2 0.03 0.03 -0.09 -0.04 6.85 6.78 3hdyA1 ASN 372 H 0.09 0.10 0.18 -0.55 8.53 8.35 3hdyA1 ASN 372 HA 0.07 0.28 0.83 -0.75 4.76 5.19 3hdyA1 ASN 372 HB2 -0.15 -0.09 0.15 -0.04 2.88 2.75 3hdyA1 ASN 372 HB3 -0.21 -0.02 0.20 -0.04 2.79 2.72 3hdyA1 ASN 372 HD21 0.15 0.13 0.02 -0.04 7.03 7.29 3hdyA1 ASN 372 HD22 0.07 -0.08 0.06 -0.04 7.74 7.75 3hdyA1 MET 373 H -0.07 0.29 0.18 -0.55 8.47 8.32 3hdyA1 MET 373 HA -0.14 0.02 0.36 -0.75 4.52 4.00 3hdyA1 MET 373 HB2 -0.06 0.01 0.16 -0.04 2.15 2.22 3hdyA1 MET 373 HB3 -0.50 0.04 0.02 -0.04 2.03 1.55 3hdyA1 MET 373 HG2 0.19 -0.06 0.07 -0.04 2.63 2.78 3hdyA1 MET 373 HG3 0.12 0.05 0.10 -0.04 2.56 2.79 3hdyA1 MET 373 HE3 0.37 -0.00 -0.29 -0.04 2.10 2.13 3hdyA1 ASP 374 H -0.38 0.18 -0.07 -0.55 8.40 7.58 3hdyA1 ASP 374 HA -0.03 0.09 0.34 -0.75 4.63 4.27 3hdyA1 ASP 374 HB2 -0.20 -0.07 0.10 -0.04 2.71 2.50 3hdyA1 ASP 374 HB3 -0.75 0.14 0.13 -0.04 2.70 2.18 3hdyA1 GLN 375 H -0.22 0.18 -0.35 -0.55 8.47 7.53 3hdyA1 GLN 375 HA -0.27 0.08 0.53 -0.75 4.36 3.94 3hdyA1 GLN 375 HB2 -0.29 0.06 0.18 -0.04 2.15 2.06 3hdyA1 GLN 375 HB3 -1.12 0.06 -0.02 -0.04 2.02 0.90 3hdyA1 GLN 375 HG2 -0.27 0.05 0.04 -0.04 2.40 2.18 3hdyA1 GLN 375 HG3 -0.20 -0.07 0.05 -0.04 2.39 2.12 3hdyA1 GLN 375 HE21 0.15 0.12 0.02 -0.04 6.97 7.22 3hdyA1 GLN 375 HE22 -0.04 0.01 0.01 -0.04 7.69 7.62 3hdyA1 VAL 376 H -0.11 0.52 -0.05 -0.55 8.24 8.05 3hdyA1 VAL 376 HA 0.03 0.05 0.39 -0.75 4.13 3.85 3hdyA1 VAL 376 HB 0.04 0.12 0.09 -0.04 2.12 2.33 3hdyA1 VAL 376 HG13 0.14 -0.03 -0.20 -0.04 0.97 0.84 3hdyA1 VAL 376 HG23 0.19 0.01 -0.04 -0.04 0.95 1.06 3hdyA1 VAL 377 H -0.09 0.52 -0.15 -0.55 8.24 7.96 3hdyA1 VAL 377 HA 0.05 0.05 0.34 -0.75 4.13 3.81 3hdyA1 VAL 377 HB -0.01 0.08 0.10 -0.04 2.12 2.25 3hdyA1 VAL 377 HG13 0.07 0.01 -0.13 -0.04 0.97 0.88 3hdyA1 VAL 377 HG23 -0.04 0.04 -0.01 -0.04 0.95 0.90 3hdyA1 ALA 378 H -0.09 0.38 -0.28 -0.55 8.40 7.87 3hdyA1 ALA 378 HA -0.06 0.00 0.35 -0.75 4.34 3.88 3hdyA1 ALA 378 HB3 -0.09 0.03 0.13 -0.04 1.41 1.44 3hdyA1 GLN 379 H -0.08 0.48 -0.17 -0.55 8.47 8.15 3hdyA1 GLN 379 HA 0.02 0.04 0.45 -0.75 4.36 4.11 3hdyA1 GLN 379 HB2 0.00 0.03 0.09 -0.04 2.15 2.23 3hdyA1 GLN 379 HB3 0.07 0.01 0.15 -0.04 2.02 2.20 3hdyA1 GLN 379 HG2 0.11 0.03 -0.06 -0.04 2.40 2.43 3hdyA1 GLN 379 HG3 0.15 0.04 0.04 -0.04 2.39 2.57 3hdyA1 GLN 379 HE21 0.21 0.04 -0.03 -0.04 6.97 7.15 3hdyA1 GLN 379 HE22 0.25 0.06 -0.02 -0.04 7.69 7.94 3hdyA1 ALA 380 H 0.01 0.63 -0.08 -0.55 8.40 8.41 3hdyA1 ALA 380 HA 0.04 0.03 0.45 -0.75 4.34 4.11 3hdyA1 ALA 380 HB3 0.01 -0.00 0.04 -0.04 1.41 1.42 3hdyA1 LEU 381 H -0.06 0.61 -0.10 -0.55 8.37 8.27 3hdyA1 LEU 381 HA -0.05 0.04 0.31 -0.75 4.35 3.90 3hdyA1 LEU 381 HB2 -0.08 0.07 0.11 -0.04 1.64 1.69 3hdyA1 LEU 381 HB3 -0.07 -0.02 -0.04 -0.04 1.64 1.47 3hdyA1 LEU 381 HG -0.35 0.05 -0.00 -0.04 1.64 1.30 3hdyA1 LEU 381 HD13 -0.25 -0.04 -0.12 -0.04 0.93 0.49 3hdyA1 LEU 381 HD23 -0.58 0.01 -0.04 -0.04 0.89 0.23 3hdyA1 ALA 382 H 0.01 0.44 -0.28 -0.55 8.40 8.03 3hdyA1 ALA 382 HA 0.03 0.02 0.50 -0.75 4.34 4.14 3hdyA1 ALA 382 HB3 0.02 0.01 0.09 -0.04 1.41 1.50 3hdyA1 THR 383 H 0.05 0.66 0.03 -0.55 8.28 8.48 3hdyA1 THR 383 HA 0.05 -0.00 0.42 -0.75 4.39 4.11 3hdyA1 THR 383 HB 0.06 0.14 0.19 -0.04 4.32 4.68 3hdyA1 THR 383 HG23 0.06 -0.01 -0.18 -0.04 1.22 1.04 3hdyA1 PHE 384 H 0.15 0.48 -0.43 -0.55 8.34 8.00 3hdyA1 PHE 384 HA -0.06 0.02 0.36 -0.75 4.62 4.19 3hdyA1 PHE 384 HB2 -0.07 -0.04 -0.01 -0.04 3.15 2.99 3hdyA1 PHE 384 HB3 -0.06 0.14 0.10 -0.04 3.06 3.19 3hdyA1 PHE 384 HD2 -0.07 -0.00 -0.10 -0.04 7.28 7.06 3hdyA1 PHE 384 HE2 -0.03 -0.00 -0.18 -0.04 7.38 7.13 3hdyA1 PHE 384 HZ 0.00 0.06 -0.08 -0.04 7.32 7.26 3hdyA1 ARG 385 H 0.06 0.41 -0.08 -0.55 8.46 8.29 3hdyA1 ARG 385 HA -0.24 0.04 0.38 -0.75 4.34 3.77 3hdyA1 ARG 385 HB2 -0.00 0.07 0.12 -0.04 1.90 2.05 3hdyA1 ARG 385 HB3 -0.03 -0.05 0.02 -0.04 1.80 1.70 3hdyA1 ARG 385 HG2 0.06 -0.03 0.02 -0.04 1.67 1.68 3hdyA1 ARG 385 HG3 0.10 0.27 0.13 -0.04 1.67 2.13 3hdyA1 ARG 385 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 3hdyA1 ARG 385 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 3hdyA1 ARG 386 H -0.04 0.40 -0.35 -0.55 8.46 7.92 3hdyA1 ARG 386 HA -0.04 0.02 0.49 -0.75 4.34 4.06 3hdyA1 ARG 386 HB2 0.00 0.12 0.12 -0.04 1.90 2.10 3hdyA1 ARG 386 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.73 3hdyA1 ARG 386 HG2 0.00 -0.05 -0.04 -0.04 1.67 1.54 3hdyA1 ARG 386 HG3 0.01 0.13 -0.06 -0.04 1.67 1.71 3hdyA1 ARG 386 HD2 0.03 0.01 -0.02 -0.04 3.22 3.19 3hdyA1 ARG 386 HD3 0.03 -0.08 -0.06 -0.04 3.22 3.08 3hdyA1 LEU 387 H -0.09 0.53 -0.02 -0.55 8.37 8.24 3hdyA1 LEU 387 HA -0.06 0.03 0.44 -0.75 4.35 4.01 3hdyA1 LEU 387 HB2 -0.13 0.08 0.19 -0.04 1.64 1.74 3hdyA1 LEU 387 HB3 -0.11 -0.02 -0.07 -0.04 1.64 1.40 3hdyA1 LEU 387 HG -0.02 -0.02 -0.02 -0.04 1.64 1.54 3hdyA1 LEU 387 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 3hdyA1 LEU 387 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.67 3hdyA1 GLN 388 H -0.32 0.42 -0.41 -0.55 8.47 7.61 3hdyA1 GLN 388 HA -0.15 0.05 0.46 -0.75 4.36 3.97 3hdyA1 GLN 388 HB2 -0.35 0.04 0.08 -0.04 2.15 1.88 3hdyA1 GLN 388 HB3 -0.22 -0.09 0.16 -0.04 2.02 1.84 3hdyA1 GLN 388 HG2 -0.90 0.06 -0.02 -0.04 2.40 1.49 3hdyA1 GLN 388 HG3 -1.43 -0.09 -0.08 -0.04 2.39 0.75 3hdyA1 GLN 388 HE21 0.04 -0.00 -0.06 -0.04 6.97 6.91 3hdyA1 GLN 388 HE22 -0.17 -0.02 -0.13 -0.04 7.69 7.32 3hdyA1 GLY 389 H -0.08 0.47 -1.03 -0.55 8.43 7.25 3hdyA1 GLY 389 HA2 -0.04 0.12 0.68 -0.51 4.01 4.26 3hdyA1 GLY 389 HA3 -0.04 0.03 0.13 -0.51 4.01 3.61