============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 5 1.000 -64.213 21.807 7.736 -99.200 -91.000 TRP 6 1.040 -61.611 18.837 11.451 -99.200 -91.000 TRP6 6 1.020 -63.881 18.269 11.747 -99.200 -91.000 TYR 11 0.840 -67.705 28.983 8.832 -99.200 -91.000 HIS 22 0.900 -74.507 33.391 -9.407 -99.200 -91.000 TYR 42 0.840 -65.444 29.757 -41.504 -99.200 -91.000 TRP 49 1.040 -65.008 34.268 -51.177 -99.200 -91.000 TRP6 49 1.020 -65.217 31.969 -51.689 -99.200 -91.000 TRP 53 1.040 -65.335 36.074 -55.139 -99.200 -91.000 TRP6 53 1.020 -64.074 36.580 -57.052 -99.200 -91.000 TYR 63 0.840 -67.378 29.803 -72.624 -99.200 -91.000 TRP 70 1.040 -64.636 30.093 -59.945 -99.200 -91.000 TRP6 70 1.020 -64.222 31.902 -61.393 -99.200 -91.000 HIS 84 0.900 -68.496 27.051 -39.212 -99.200 -91.000 TRP 102 1.040 -77.949 24.031 -12.967 -99.200 -91.000 TRP6 102 1.020 -76.714 25.541 -11.644 -99.200 -91.000 TYR 107 0.840 -75.663 29.119 -7.707 -99.200 -91.000 HIS 108 0.900 -83.665 29.037 -5.337 -99.200 -91.000 PHE 115 1.000 -76.358 34.157 -5.769 -99.200 -91.000 PHE 125 1.000 -69.691 24.318 6.930 -99.200 -91.000 TRP 132 1.040 -64.409 23.497 18.627 -99.200 -91.000 TRP6 132 1.020 -63.361 21.444 19.102 -99.200 -91.000 TYR 146 0.840 -49.956 23.688 34.014 -99.200 -91.000 HIS 147 0.900 -48.239 26.643 29.382 -99.200 -91.000 TYR 195 0.840 -54.249 22.661 30.008 -99.200 -91.000 TYR 209 0.840 -66.287 21.801 15.754 -99.200 -91.000 PHE 217 1.000 -67.029 18.549 3.392 -99.200 -91.000 PHE 223 1.000 -76.083 24.528 -4.574 -99.200 -91.000 PHE 230 1.000 -76.228 22.545 -16.078 -99.200 -91.000 HIS 241 0.900 -75.746 21.517 -29.409 -99.200 -91.000 TYR 250 0.840 -67.391 20.123 -43.031 -99.200 -91.000 HIS 252 0.900 -74.858 15.699 -49.698 -99.200 -91.000 TYR 254 0.840 -66.141 20.709 -48.094 -99.200 -91.000 TRP 272 1.040 -73.289 26.946 -75.278 -99.200 -91.000 TRP6 272 1.020 -72.360 29.073 -74.847 -99.200 -91.000 PHE 273 1.000 -66.669 31.040 -77.973 -99.200 -91.000 TRP 285 1.040 -73.569 31.205 -96.065 -99.200 -91.000 TRP6 285 1.020 -71.247 31.511 -95.749 -99.200 -91.000 PHE 288 1.000 -81.080 38.851-108.993 -99.200 -91.000 TRP 291 1.040 -86.311 49.521-107.773 -99.200 -91.000 TRP6 291 1.020 -84.903 50.628-106.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3haiA1 THR 15 HA 0.04 0.03 0.17 -0.75 4.39 3.88 3haiA1 THR 15 HB 0.04 -0.07 0.03 -0.04 4.32 4.28 3haiA1 THR 15 HG23 0.03 -0.02 0.08 -0.04 1.22 1.27 3haiA1 THR 16 H 0.04 0.15 0.08 -0.55 8.28 8.00 3haiA1 THR 16 HA 0.05 0.09 0.30 -0.75 4.39 4.08 3haiA1 THR 16 HB 0.03 0.04 0.09 -0.04 4.32 4.44 3haiA1 THR 16 HG23 0.04 0.00 0.02 -0.04 1.22 1.23 3haiA1 ASP 17 H 0.04 -0.03 -0.70 -0.55 8.40 7.16 3haiA1 ASP 17 HA 0.02 0.11 0.63 -0.75 4.63 4.64 3haiA1 ASP 17 HB2 0.03 -0.01 0.02 -0.04 2.71 2.71 3haiA1 ASP 17 HB3 0.02 0.01 -0.03 -0.04 2.70 2.66 3haiA1 SER 18 H 0.06 0.24 -0.07 -0.55 8.46 8.15 3haiA1 SER 18 HA 0.06 -0.00 0.19 -0.75 4.49 3.98 3haiA1 SER 18 HB2 0.11 0.05 0.14 -0.04 3.95 4.21 3haiA1 SER 18 HB3 0.12 0.17 0.10 -0.04 3.93 4.28 3haiA1 PHE 19 H 0.06 0.07 0.14 -0.55 8.34 8.05 3haiA1 PHE 19 HA -0.16 0.15 0.37 -0.75 4.62 4.22 3haiA1 PHE 19 HB2 -0.26 0.05 0.01 -0.04 3.15 2.91 3haiA1 PHE 19 HB3 -0.38 -0.05 0.11 -0.04 3.06 2.70 3haiA1 PHE 19 HD2 -0.67 -0.02 -0.26 -0.04 7.28 6.29 3haiA1 PHE 19 HE2 -0.97 -0.03 -0.05 -0.04 7.38 6.29 3haiA1 PHE 19 HZ -0.42 0.03 -0.11 -0.04 7.32 6.78 3haiA1 TRP 20 H -0.17 -0.03 -0.07 -0.55 7.97 7.16 3haiA1 TRP 20 HA -0.70 0.07 0.31 -0.75 4.62 3.55 3haiA1 TRP 20 HB2 -0.15 -0.05 0.02 -0.04 3.23 3.01 3haiA1 TRP 20 HB3 -0.25 0.05 -0.06 -0.04 3.23 2.93 3haiA1 TRP 20 HD1 -0.09 -0.02 0.03 -0.04 7.22 7.11 3haiA1 TRP 20 HE1 -0.07 0.01 0.01 -0.04 10.20 10.11 3haiA1 TRP 20 HE3 -0.84 0.05 -0.03 -0.04 7.59 6.73 3haiA1 TRP 20 HZ2 -0.10 -0.00 0.02 -0.04 7.44 7.31 3haiA1 TRP 20 HZ3 -0.73 0.10 -0.03 -0.04 7.13 6.43 3haiA1 TRP 20 HH2 -0.19 0.29 0.19 -0.04 7.19 7.43 3haiA1 GLU 21 H 0.14 -0.03 -0.34 -0.55 8.60 7.82 3haiA1 GLU 21 HA 0.18 -0.02 0.36 -0.75 4.29 4.05 3haiA1 GLU 21 HB2 0.11 -0.02 -0.02 -0.04 2.09 2.12 3haiA1 GLU 21 HB3 0.08 0.11 -0.13 -0.04 1.99 2.02 3haiA1 GLU 21 HG2 0.05 0.06 -0.08 -0.04 2.34 2.33 3haiA1 GLU 21 HG3 0.05 -0.02 -0.42 -0.04 2.34 1.91 3haiA1 VAL 22 H 0.14 0.04 0.12 -0.55 8.24 7.99 3haiA1 VAL 22 HA 0.11 0.02 0.35 -0.75 4.13 3.86 3haiA1 VAL 22 HB -0.01 -0.87 0.27 -0.04 2.12 1.48 3haiA1 VAL 22 HG13 0.04 0.02 0.06 -0.04 0.97 1.04 3haiA1 VAL 22 HG23 0.02 0.06 -0.33 -0.04 0.95 0.66 3haiA1 GLY 23 H -0.04 0.08 0.10 -0.55 8.43 8.03 3haiA1 GLY 23 HA2 -0.15 0.20 0.79 -0.51 4.01 4.33 3haiA1 GLY 23 HA3 -0.26 -0.02 0.41 -0.51 4.01 3.62 3haiA1 ASN 24 H -0.10 0.76 -0.19 -0.55 8.53 8.45 3haiA1 ASN 24 HA -0.12 0.00 0.50 -0.75 4.76 4.40 3haiA1 ASN 24 HB2 -0.02 0.37 0.14 -0.04 2.88 3.33 3haiA1 ASN 24 HB3 0.03 -0.15 0.12 -0.04 2.79 2.74 3haiA1 ASN 24 HD21 0.01 -0.02 -0.12 -0.04 7.03 6.86 3haiA1 ASN 24 HD22 0.02 0.55 -0.09 -0.04 7.74 8.18 3haiA1 TYR 25 H -0.13 0.19 -0.38 -0.55 8.29 7.42 3haiA1 TYR 25 HA -0.10 0.06 0.47 -0.75 4.56 4.23 3haiA1 TYR 25 HB2 -1.51 -0.02 0.04 -0.04 3.06 1.53 3haiA1 TYR 25 HB3 -0.26 0.14 0.06 -0.04 2.98 2.88 3haiA1 TYR 25 HD2 -0.01 0.02 -0.36 -0.04 7.15 6.77 3haiA1 TYR 25 HE2 0.09 -0.01 -0.07 -0.04 6.85 6.83 3haiA1 LYS 26 H -0.35 0.38 -0.46 -0.55 8.42 7.43 3haiA1 LYS 26 HA 0.17 -0.01 0.21 -0.75 4.32 3.94 3haiA1 LYS 26 HB2 -0.26 0.22 0.14 -0.04 1.87 1.93 3haiA1 LYS 26 HB3 -0.08 0.05 -0.03 -0.04 1.79 1.69 3haiA1 LYS 26 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 3haiA1 LYS 26 HG3 0.09 -0.06 0.03 -0.04 1.46 1.48 3haiA1 LYS 26 HD2 -0.06 0.05 0.01 -0.04 1.69 1.65 3haiA1 LYS 26 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 3haiA1 LYS 26 HE2 0.12 -0.05 0.01 -0.04 2.99 3.03 3haiA1 LYS 26 HE3 -0.25 0.10 0.06 -0.04 2.99 2.86 3haiA1 ARG 27 H -0.07 0.57 -0.48 -0.55 8.46 7.93 3haiA1 ARG 27 HA -0.03 0.03 0.29 -0.75 4.34 3.88 3haiA1 ARG 27 HB2 -0.11 0.07 0.10 -0.04 1.90 1.91 3haiA1 ARG 27 HB3 -0.06 -0.03 0.06 -0.04 1.80 1.72 3haiA1 ARG 27 HG2 -0.04 0.25 0.15 -0.04 1.67 1.98 3haiA1 ARG 27 HG3 -0.03 0.01 0.04 -0.04 1.67 1.65 3haiA1 ARG 27 HD2 -0.04 -0.14 -0.10 -0.04 3.22 2.90 3haiA1 ARG 27 HD3 -0.03 0.05 0.01 -0.04 3.22 3.20 3haiA1 THR 28 H -0.09 0.44 -0.16 -0.55 8.28 7.92 3haiA1 THR 28 HA -0.01 0.10 0.90 -0.75 4.39 4.62 3haiA1 THR 28 HB 0.01 -0.00 0.11 -0.04 4.32 4.40 3haiA1 THR 28 HG23 -0.09 0.02 -0.03 -0.04 1.22 1.08 3haiA1 VAL 29 H 0.06 0.27 -0.28 -0.55 8.24 7.74 3haiA1 VAL 29 HA 0.16 0.11 0.62 -0.75 4.13 4.27 3haiA1 VAL 29 HB 0.27 0.04 -0.03 -0.04 2.12 2.36 3haiA1 VAL 29 HG13 0.14 0.04 -0.13 -0.04 0.97 0.99 3haiA1 VAL 29 HG23 0.21 -0.02 -0.00 -0.04 0.95 1.10 3haiA1 LYS 30 H 0.04 0.39 -0.27 -0.55 8.42 8.03 3haiA1 LYS 30 HA 0.04 0.06 0.62 -0.75 4.32 4.29 3haiA1 LYS 30 HB2 0.01 0.20 0.14 -0.04 1.87 2.18 3haiA1 LYS 30 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 3haiA1 LYS 30 HG2 0.03 0.02 -0.01 -0.04 1.46 1.45 3haiA1 LYS 30 HG3 0.01 0.03 -0.00 -0.04 1.46 1.45 3haiA1 LYS 30 HD2 0.03 -0.08 0.04 -0.04 1.69 1.64 3haiA1 LYS 30 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 3haiA1 LYS 30 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 3haiA1 LYS 30 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 3haiA1 ARG 31 H 0.02 0.29 -0.04 -0.55 8.46 8.18 3haiA1 ARG 31 HA 0.00 0.01 0.39 -0.75 4.34 3.98 3haiA1 ARG 31 HB2 -0.01 0.05 0.19 -0.04 1.90 2.09 3haiA1 ARG 31 HB3 0.01 0.16 0.15 -0.04 1.80 2.08 3haiA1 ARG 31 HG2 -0.03 0.07 -0.15 -0.04 1.67 1.52 3haiA1 ARG 31 HG3 -0.02 -0.08 -0.02 -0.04 1.67 1.51 3haiA1 ARG 31 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.14 3haiA1 ARG 31 HD3 -0.03 0.01 0.05 -0.04 3.22 3.21 3haiA1 ILE 32 H 0.05 0.27 -0.59 -0.55 8.25 7.44 3haiA1 ILE 32 HA 0.06 0.07 0.37 -0.75 4.18 3.92 3haiA1 ILE 32 HB 0.09 0.13 0.06 -0.04 1.89 2.13 3haiA1 ILE 32 HG12 0.13 0.00 0.06 -0.04 1.49 1.64 3haiA1 ILE 32 HG13 0.27 -0.01 0.03 -0.04 1.21 1.46 3haiA1 ILE 32 HG23 0.11 -0.01 -0.25 -0.04 0.93 0.75 3haiA1 ILE 32 HD13 0.07 0.13 0.08 -0.04 0.88 1.13 3haiA1 ASP 33 H 0.04 0.35 -0.09 -0.55 8.40 8.16 3haiA1 ASP 33 HA 0.03 0.13 0.95 -0.75 4.63 4.99 3haiA1 ASP 33 HB2 0.01 0.10 0.20 -0.04 2.71 2.99 3haiA1 ASP 33 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.69 3haiA1 ASP 34 H 0.03 0.70 -0.03 -0.55 8.40 8.56 3haiA1 ASP 34 HA 0.02 -0.00 0.48 -0.75 4.63 4.37 3haiA1 ASP 34 HB2 0.01 0.11 0.14 -0.04 2.71 2.92 3haiA1 ASP 34 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.64 3haiA1 GLY 35 H 0.07 0.49 -0.39 -0.55 8.43 8.06 3haiA1 GLY 35 HA2 -0.02 -0.02 0.21 -0.51 4.01 3.67 3haiA1 GLY 35 HA3 0.08 0.12 0.28 -0.51 4.01 3.98 3haiA1 HIS 36 H 0.19 0.37 -0.57 -0.55 8.41 7.86 3haiA1 HIS 36 HA -0.41 0.12 0.50 -0.75 4.63 4.09 3haiA1 HIS 36 HB2 0.16 0.02 0.18 -0.04 3.26 3.57 3haiA1 HIS 36 HB3 -0.12 0.05 0.24 -0.04 3.20 3.32 3haiA1 HIS 36 HD2 -0.03 -0.02 -0.04 -0.04 6.97 6.83 3haiA1 HIS 36 HE1 0.36 0.08 0.02 -0.04 7.75 8.16 3haiA1 ARG 37 H 0.04 0.32 0.08 -0.55 8.46 8.35 3haiA1 ARG 37 HA -0.11 0.01 0.40 -0.75 4.34 3.89 3haiA1 ARG 37 HB2 0.00 -0.01 0.13 -0.04 1.90 1.98 3haiA1 ARG 37 HB3 0.02 0.06 0.19 -0.04 1.80 2.03 3haiA1 ARG 37 HG2 -0.02 0.12 -0.00 -0.04 1.67 1.73 3haiA1 ARG 37 HG3 -0.04 -0.09 -0.51 -0.04 1.67 1.00 3haiA1 ARG 37 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 3haiA1 ARG 37 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 3haiA1 LEU 38 H -0.06 0.51 -0.28 -0.55 8.37 8.00 3haiA1 LEU 38 HA -0.07 -0.02 0.44 -0.75 4.35 3.94 3haiA1 LEU 38 HB2 -0.08 0.05 0.05 -0.04 1.64 1.63 3haiA1 LEU 38 HB3 -0.10 -0.02 -0.04 -0.04 1.64 1.44 3haiA1 LEU 38 HG -0.05 -0.01 -0.07 -0.04 1.64 1.46 3haiA1 LEU 38 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 3haiA1 LEU 38 HD23 -0.03 0.11 -0.01 -0.04 0.89 0.91 3haiA1 CYS 39 H -0.20 0.51 -0.36 -0.55 8.50 7.91 3haiA1 CYS 39 HA -0.20 -0.04 0.48 -0.75 4.58 4.07 3haiA1 CYS 39 HB2 -0.35 0.48 0.36 -0.04 2.97 3.41 3haiA1 CYS 39 HB3 -0.19 -0.06 -0.00 -0.04 2.97 2.68 3haiA1 ASN 40 H -0.21 0.31 -0.04 -0.55 8.53 8.04 3haiA1 ASN 40 HA -0.09 0.03 0.53 -0.75 4.76 4.48 3haiA1 ASN 40 HB2 -0.10 0.06 0.30 -0.04 2.88 3.10 3haiA1 ASN 40 HB3 -0.05 -0.04 0.04 -0.04 2.79 2.69 3haiA1 ASN 40 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 3haiA1 ASN 40 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.71 3haiA1 ASP 41 H -0.07 0.85 0.12 -0.55 8.40 8.75 3haiA1 ASP 41 HA -0.04 -0.05 0.35 -0.75 4.63 4.14 3haiA1 ASP 41 HB2 -0.06 0.09 0.17 -0.04 2.71 2.86 3haiA1 ASP 41 HB3 -0.05 -0.04 0.00 -0.04 2.70 2.58 3haiA1 LEU 42 H -0.08 0.67 -0.20 -0.55 8.37 8.21 3haiA1 LEU 42 HA -0.06 -0.05 0.27 -0.75 4.35 3.75 3haiA1 LEU 42 HB2 -0.10 0.20 0.18 -0.04 1.64 1.88 3haiA1 LEU 42 HB3 -0.08 0.04 0.03 -0.04 1.64 1.60 3haiA1 LEU 42 HG -0.11 -0.01 0.02 -0.04 1.64 1.50 3haiA1 LEU 42 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.71 3haiA1 LEU 42 HD23 -0.08 -0.02 0.00 -0.04 0.89 0.76 3haiA1 MET 43 H -0.06 0.51 -0.24 -0.55 8.47 8.13 3haiA1 MET 43 HA -0.02 -0.06 0.40 -0.75 4.52 4.09 3haiA1 MET 43 HB2 -0.03 0.28 0.34 -0.04 2.15 2.70 3haiA1 MET 43 HB3 -0.01 -0.10 0.11 -0.04 2.03 1.99 3haiA1 MET 43 HG2 -0.01 -0.12 0.11 -0.04 2.63 2.56 3haiA1 MET 43 HG3 -0.05 0.32 0.15 -0.04 2.56 2.95 3haiA1 MET 43 HE3 0.02 -0.02 -0.27 -0.04 2.10 1.80 3haiA1 ASN 44 H -0.03 0.50 -0.03 -0.55 8.53 8.42 3haiA1 ASN 44 HA -0.01 -0.06 0.27 -0.75 4.76 4.21 3haiA1 ASN 44 HB2 -0.02 0.06 0.11 -0.04 2.88 2.99 3haiA1 ASN 44 HB3 -0.01 -0.06 0.04 -0.04 2.79 2.72 3haiA1 ASN 44 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.97 3haiA1 ASN 44 HD22 -0.00 -0.02 -0.00 -0.04 7.74 7.68 3haiA1 CYS 45 H -0.03 0.78 0.04 -0.55 8.50 8.74 3haiA1 CYS 45 HA -0.02 -0.06 0.52 -0.75 4.58 4.26 3haiA1 CYS 45 HB2 -0.03 -0.07 0.09 -0.04 2.97 2.91 3haiA1 CYS 45 HB3 -0.04 0.16 0.11 -0.04 2.97 3.15 3haiA1 VAL 46 H -0.03 0.77 -0.15 -0.55 8.24 8.29 3haiA1 VAL 46 HA -0.02 -0.00 0.54 -0.75 4.13 3.89 3haiA1 VAL 46 HB -0.02 0.27 0.22 -0.04 2.12 2.55 3haiA1 VAL 46 HG13 0.00 -0.03 -0.16 -0.04 0.97 0.75 3haiA1 VAL 46 HG23 -0.04 -0.02 0.00 -0.04 0.95 0.86 3haiA1 GLN 47 H -0.01 0.66 0.15 -0.55 8.47 8.72 3haiA1 GLN 47 HA 0.01 -0.01 0.40 -0.75 4.36 4.00 3haiA1 GLN 47 HB2 -0.00 0.02 0.19 -0.04 2.15 2.31 3haiA1 GLN 47 HB3 0.00 -0.04 -0.04 -0.04 2.02 1.90 3haiA1 GLN 47 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 3haiA1 GLN 47 HG3 0.00 0.05 -0.07 -0.04 2.39 2.32 3haiA1 GLN 47 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3haiA1 GLN 47 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 3haiA1 GLU 48 H -0.00 0.93 -0.02 -0.55 8.60 8.96 3haiA1 GLU 48 HA 0.00 -0.00 0.42 -0.75 4.29 3.96 3haiA1 GLU 48 HB2 -0.01 0.11 0.21 -0.04 2.09 2.36 3haiA1 GLU 48 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 3haiA1 GLU 48 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 3haiA1 GLU 48 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 3haiA1 ARG 49 H -0.01 0.39 0.05 -0.55 8.46 8.34 3haiA1 ARG 49 HA 0.00 -0.05 0.42 -0.75 4.34 3.95 3haiA1 ARG 49 HB2 -0.01 -0.04 0.15 -0.04 1.90 1.96 3haiA1 ARG 49 HB3 -0.01 0.22 0.22 -0.04 1.80 2.19 3haiA1 ARG 49 HG2 -0.02 0.02 -0.02 -0.04 1.67 1.61 3haiA1 ARG 49 HG3 -0.00 0.08 -0.52 -0.04 1.67 1.19 3haiA1 ARG 49 HD2 -0.01 -0.00 -0.06 -0.04 3.22 3.11 3haiA1 ARG 49 HD3 -0.00 -0.11 0.08 -0.04 3.22 3.15 3haiA1 ALA 50 H 0.00 0.93 -0.14 -0.55 8.40 8.65 3haiA1 ALA 50 HA 0.02 -0.02 0.56 -0.75 4.34 4.14 3haiA1 ALA 50 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 3haiA1 LYS 51 H 0.01 0.82 -0.09 -0.55 8.42 8.61 3haiA1 LYS 51 HA 0.03 -0.04 0.67 -0.75 4.32 4.22 3haiA1 LYS 51 HB2 0.01 0.36 0.30 -0.04 1.87 2.50 3haiA1 LYS 51 HB3 0.02 -0.04 0.11 -0.04 1.79 1.84 3haiA1 LYS 51 HG2 0.02 -0.04 0.09 -0.04 1.46 1.49 3haiA1 LYS 51 HG3 0.01 -0.04 0.02 -0.04 1.46 1.42 3haiA1 LYS 51 HD2 0.03 -0.07 0.11 -0.04 1.69 1.72 3haiA1 LYS 51 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 3haiA1 LYS 51 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 3haiA1 LYS 51 HE3 0.02 0.04 -0.09 -0.04 2.99 2.91 3haiA1 ILE 52 H 0.02 0.40 -0.17 -0.55 8.25 7.95 3haiA1 ILE 52 HA 0.04 0.01 0.45 -0.75 4.18 3.93 3haiA1 ILE 52 HB 0.02 0.12 0.27 -0.04 1.89 2.26 3haiA1 ILE 52 HG12 0.02 -0.05 0.03 -0.04 1.49 1.45 3haiA1 ILE 52 HG13 0.01 0.02 -0.07 -0.04 1.21 1.14 3haiA1 ILE 52 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.72 3haiA1 ILE 52 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.80 3haiA1 GLU 53 H 0.05 0.59 0.05 -0.55 8.60 8.75 3haiA1 GLU 53 HA 0.20 -0.01 0.52 -0.75 4.29 4.26 3haiA1 GLU 53 HB2 0.06 0.13 0.16 -0.04 2.09 2.41 3haiA1 GLU 53 HB3 0.13 0.09 0.06 -0.04 1.99 2.22 3haiA1 GLU 53 HG2 0.03 0.10 0.04 -0.04 2.34 2.47 3haiA1 GLU 53 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.30 3haiA1 LYS 54 H 0.07 0.34 -0.43 -0.55 8.42 7.85 3haiA1 LYS 54 HA 0.08 -0.02 0.25 -0.75 4.32 3.88 3haiA1 LYS 54 HB2 0.05 0.05 0.13 -0.04 1.87 2.05 3haiA1 LYS 54 HB3 0.05 0.18 0.11 -0.04 1.79 2.09 3haiA1 LYS 54 HG2 0.04 -0.05 -0.08 -0.04 1.46 1.32 3haiA1 LYS 54 HG3 0.04 -0.05 0.04 -0.04 1.46 1.45 3haiA1 LYS 54 HD2 0.03 0.03 0.03 -0.04 1.69 1.73 3haiA1 LYS 54 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 3haiA1 LYS 54 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3haiA1 LYS 54 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 3haiA1 ALA 55 H 0.07 0.33 -0.31 -0.55 8.40 7.94 3haiA1 ALA 55 HA 0.05 0.00 0.38 -0.75 4.34 4.02 3haiA1 ALA 55 HB3 0.06 0.05 0.12 -0.04 1.41 1.60 3haiA1 TYR 56 H 0.18 0.47 -0.01 -0.55 8.29 8.38 3haiA1 TYR 56 HA -0.04 -0.00 0.51 -0.75 4.56 4.28 3haiA1 TYR 56 HB2 -0.02 0.04 0.17 -0.04 3.06 3.20 3haiA1 TYR 56 HB3 -0.06 0.15 0.19 -0.04 2.98 3.21 3haiA1 TYR 56 HD2 -0.62 0.02 0.02 -0.04 7.15 6.53 3haiA1 TYR 56 HE2 -0.27 0.01 -0.03 -0.04 6.85 6.51 3haiA1 GLY 57 H 0.11 0.56 -0.18 -0.55 8.43 8.37 3haiA1 GLY 57 HA2 -0.14 -0.05 0.27 -0.51 4.01 3.58 3haiA1 GLY 57 HA3 0.04 0.08 0.32 -0.51 4.01 3.94 3haiA1 GLN 58 H 0.01 0.46 -0.36 -0.55 8.47 8.04 3haiA1 GLN 58 HA 0.01 -0.01 0.46 -0.75 4.36 4.07 3haiA1 GLN 58 HB2 0.03 0.13 0.12 -0.04 2.15 2.38 3haiA1 GLN 58 HB3 0.02 0.09 0.13 -0.04 2.02 2.22 3haiA1 GLN 58 HG2 0.02 0.01 0.00 -0.04 2.40 2.39 3haiA1 GLN 58 HG3 0.02 -0.02 -0.06 -0.04 2.39 2.29 3haiA1 GLN 58 HE21 0.01 -0.00 0.03 -0.04 6.97 6.97 3haiA1 GLN 58 HE22 0.02 0.00 0.03 -0.04 7.69 7.70 3haiA1 GLN 59 H -0.01 0.56 0.02 -0.55 8.47 8.49 3haiA1 GLN 59 HA 0.04 0.01 0.47 -0.75 4.36 4.12 3haiA1 GLN 59 HB2 -0.07 0.12 0.23 -0.04 2.15 2.39 3haiA1 GLN 59 HB3 -0.01 -0.06 0.06 -0.04 2.02 1.98 3haiA1 GLN 59 HG2 0.03 -0.06 0.07 -0.04 2.40 2.39 3haiA1 GLN 59 HG3 0.03 0.24 0.10 -0.04 2.39 2.71 3haiA1 GLN 59 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 3haiA1 GLN 59 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 3haiA1 LEU 60 H -0.17 0.58 -0.14 -0.55 8.37 8.10 3haiA1 LEU 60 HA 0.07 -0.01 0.32 -0.75 4.35 3.98 3haiA1 LEU 60 HB2 -0.16 0.11 0.10 -0.04 1.64 1.65 3haiA1 LEU 60 HB3 -0.03 -0.07 -0.13 -0.04 1.64 1.36 3haiA1 LEU 60 HG -0.72 0.17 0.01 -0.04 1.64 1.06 3haiA1 LEU 60 HD13 -0.62 -0.01 -0.09 -0.04 0.93 0.17 3haiA1 LEU 60 HD23 -0.26 -0.02 -0.03 -0.04 0.89 0.53 3haiA1 THR 61 H 0.00 0.68 -0.02 -0.55 8.28 8.39 3haiA1 THR 61 HA 0.04 -0.06 0.36 -0.75 4.39 3.98 3haiA1 THR 61 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 3haiA1 THR 61 HG23 0.02 -0.02 0.10 -0.04 1.22 1.27 3haiA1 ASP 62 H 0.05 0.71 -0.09 -0.55 8.40 8.52 3haiA1 ASP 62 HA 0.03 -0.05 0.48 -0.75 4.63 4.34 3haiA1 ASP 62 HB2 0.06 0.22 0.23 -0.04 2.71 3.19 3haiA1 ASP 62 HB3 0.07 -0.06 0.06 -0.04 2.70 2.73 3haiA1 TRP 63 H 0.27 0.85 0.02 -0.55 7.97 8.56 3haiA1 TRP 63 HA 0.14 -0.04 0.36 -0.75 4.62 4.32 3haiA1 TRP 63 HB2 0.07 0.00 0.09 -0.04 3.23 3.35 3haiA1 TRP 63 HB3 0.03 0.05 0.13 -0.04 3.23 3.40 3haiA1 TRP 63 HD1 0.34 0.00 0.04 -0.04 7.22 7.56 3haiA1 TRP 63 HE1 -0.10 -0.00 0.01 -0.04 10.20 10.07 3haiA1 TRP 63 HE3 0.00 0.05 -0.10 -0.04 7.59 7.50 3haiA1 TRP 63 HZ2 -0.26 0.01 -0.01 -0.04 7.44 7.13 3haiA1 TRP 63 HZ3 -0.02 -0.01 -0.11 -0.04 7.13 6.95 3haiA1 TRP 63 HH2 -0.05 -0.01 -0.07 -0.04 7.19 7.03 3haiA1 ALA 64 H 0.15 0.65 -0.12 -0.55 8.40 8.52 3haiA1 ALA 64 HA -0.35 0.00 0.84 -0.75 4.34 4.08 3haiA1 ALA 64 HB3 0.00 -0.00 0.22 -0.04 1.41 1.59 3haiA1 LYS 65 H -0.01 0.72 0.19 -0.55 8.42 8.77 3haiA1 LYS 65 HA -0.07 -0.04 0.33 -0.75 4.32 3.79 3haiA1 LYS 65 HB2 -0.02 0.05 0.16 -0.04 1.87 2.02 3haiA1 LYS 65 HB3 -0.03 0.09 0.14 -0.04 1.79 1.95 3haiA1 LYS 65 HG2 -0.06 -0.03 0.04 -0.04 1.46 1.37 3haiA1 LYS 65 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.40 3haiA1 LYS 65 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 3haiA1 LYS 65 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 3haiA1 LYS 65 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 3haiA1 LYS 65 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 3haiA1 ARG 66 H -0.08 0.50 -0.35 -0.55 8.46 7.98 3haiA1 ARG 66 HA -0.19 0.05 0.40 -0.75 4.34 3.85 3haiA1 ARG 66 HB2 -0.09 0.04 0.06 -0.04 1.90 1.86 3haiA1 ARG 66 HB3 -0.14 0.04 0.05 -0.04 1.80 1.71 3haiA1 ARG 66 HG2 -0.48 -0.04 0.00 -0.04 1.67 1.11 3haiA1 ARG 66 HG3 -0.20 -0.02 0.03 -0.04 1.67 1.43 3haiA1 ARG 66 HD2 -0.06 -0.01 -0.04 -0.04 3.22 3.08 3haiA1 ARG 66 HD3 -0.45 0.02 -0.08 -0.04 3.22 2.67 3haiA1 TRP 67 H -0.18 0.34 -0.18 -0.55 7.97 7.40 3haiA1 TRP 67 HA -0.28 0.06 0.79 -0.75 4.62 4.42 3haiA1 TRP 67 HB2 -0.83 0.18 0.30 -0.04 3.23 2.84 3haiA1 TRP 67 HB3 -0.58 -0.06 0.00 -0.04 3.23 2.56 3haiA1 TRP 67 HD1 -1.12 0.33 0.17 -0.04 7.22 6.55 3haiA1 TRP 67 HE1 0.22 -0.02 0.00 -0.04 10.20 10.36 3haiA1 TRP 67 HE3 -0.27 -0.07 0.02 -0.04 7.59 7.22 3haiA1 TRP 67 HZ2 0.15 -0.01 -0.01 -0.04 7.44 7.54 3haiA1 TRP 67 HZ3 0.17 0.00 -0.03 -0.04 7.13 7.23 3haiA1 TRP 67 HH2 0.14 -0.00 -0.01 -0.04 7.19 7.29 3haiA1 ARG 68 H -0.17 0.57 0.18 -0.55 8.46 8.49 3haiA1 ARG 68 HA -0.21 -0.03 0.42 -0.75 4.34 3.76 3haiA1 ARG 68 HB2 -0.14 -0.01 0.06 -0.04 1.90 1.76 3haiA1 ARG 68 HB3 -0.12 0.07 -0.00 -0.04 1.80 1.70 3haiA1 ARG 68 HG2 -0.11 0.03 -0.19 -0.04 1.67 1.35 3haiA1 ARG 68 HG3 -0.14 -0.04 0.02 -0.04 1.67 1.47 3haiA1 ARG 68 HD2 -0.08 0.01 -0.07 -0.04 3.22 3.04 3haiA1 ARG 68 HD3 -0.08 -0.01 -0.06 -0.04 3.22 3.03 3haiA1 GLN 69 H -0.16 0.32 -0.55 -0.55 8.47 7.53 3haiA1 GLN 69 HA -0.12 0.01 0.46 -0.75 4.36 3.96 3haiA1 GLN 69 HB2 -0.18 0.16 0.11 -0.04 2.15 2.21 3haiA1 GLN 69 HB3 -0.16 -0.01 0.03 -0.04 2.02 1.84 3haiA1 GLN 69 HG2 -0.10 -0.02 0.04 -0.04 2.40 2.29 3haiA1 GLN 69 HG3 -0.10 -0.02 0.04 -0.04 2.39 2.27 3haiA1 GLN 69 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.84 3haiA1 GLN 69 HE22 -0.07 -0.01 0.00 -0.04 7.69 7.57 3haiA1 LEU 70 H -0.30 0.38 0.05 -0.55 8.37 7.96 3haiA1 LEU 70 HA -0.18 -0.01 0.29 -0.75 4.35 3.70 3haiA1 LEU 70 HB2 -0.37 -0.02 0.23 -0.04 1.64 1.45 3haiA1 LEU 70 HB3 -0.25 -0.06 0.00 -0.04 1.64 1.30 3haiA1 LEU 70 HG -0.64 0.42 0.28 -0.04 1.64 1.65 3haiA1 LEU 70 HD13 -1.56 -0.04 0.02 -0.04 0.93 -0.68 3haiA1 LEU 70 HD23 -0.28 -0.03 0.05 -0.04 0.89 0.59 3haiA1 ILE 71 H -0.19 0.59 -0.12 -0.55 8.25 7.98 3haiA1 ILE 71 HA -0.16 0.00 0.59 -0.75 4.18 3.86 3haiA1 ILE 71 HB -1.27 -0.07 0.03 -0.04 1.89 0.54 3haiA1 ILE 71 HG12 -0.26 0.03 -0.06 -0.04 1.49 1.15 3haiA1 ILE 71 HG13 -0.75 -0.07 -0.11 -0.04 1.21 0.23 3haiA1 ILE 71 HG23 -0.72 0.01 -0.12 -0.04 0.93 0.05 3haiA1 ILE 71 HD13 -0.28 0.02 -0.37 -0.04 0.88 0.21 3haiA1 GLU 72 H -0.16 0.50 -0.22 -0.55 8.60 8.17 3haiA1 GLU 72 HA -0.09 -0.07 0.50 -0.75 4.29 3.88 3haiA1 GLU 72 HB2 -0.10 -0.06 0.18 -0.04 2.09 2.06 3haiA1 GLU 72 HB3 -0.10 0.30 0.40 -0.04 1.99 2.54 3haiA1 GLU 72 HG2 -0.07 -0.08 -0.01 -0.04 2.34 2.14 3haiA1 GLU 72 HG3 -0.05 0.03 -0.34 -0.04 2.34 1.93 3haiA1 LYS 73 H -0.08 0.38 -0.22 -0.55 8.42 7.95 3haiA1 LYS 73 HA -0.02 0.14 0.60 -0.75 4.32 4.30 3haiA1 LYS 73 HB2 -0.03 -0.06 0.12 -0.04 1.87 1.86 3haiA1 LYS 73 HB3 -0.05 -0.05 -0.02 -0.04 1.79 1.63 3haiA1 LYS 73 HG2 -0.08 0.05 -0.12 -0.04 1.46 1.27 3haiA1 LYS 73 HG3 -0.04 0.04 -0.20 -0.04 1.46 1.22 3haiA1 LYS 73 HD2 -0.07 -0.05 -0.04 -0.04 1.69 1.48 3haiA1 LYS 73 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 3haiA1 LYS 73 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 3haiA1 LYS 73 HE3 -0.08 -0.01 -0.07 -0.04 2.99 2.79 3haiA1 GLY 74 H -0.01 0.19 -0.50 -0.55 8.43 7.56 3haiA1 GLY 74 HA2 0.05 0.10 0.82 -0.51 4.01 4.47 3haiA1 GLY 74 HA3 0.08 -0.06 0.38 -0.51 4.01 3.90 3haiA1 PRO 75 HA 0.15 0.11 0.34 -0.51 4.44 4.53 3haiA1 PRO 75 HB2 0.17 -0.02 -0.01 -0.04 2.28 2.38 3haiA1 PRO 75 HB3 0.13 0.03 0.11 -0.04 2.02 2.25 3haiA1 PRO 75 HG2 0.16 -0.03 0.10 -0.04 2.03 2.21 3haiA1 PRO 75 HG3 0.11 0.03 0.09 -0.04 2.03 2.22 3haiA1 PRO 75 HD2 0.13 0.08 0.26 -0.04 3.68 4.11 3haiA1 PRO 75 HD3 0.09 0.16 0.19 -0.04 3.65 4.05 3haiA1 GLN 76 H 0.19 0.04 -0.25 -0.55 8.47 7.91 3haiA1 GLN 76 HA 0.14 -0.02 0.39 -0.75 4.36 4.12 3haiA1 GLN 76 HB2 0.31 -0.03 0.06 -0.04 2.15 2.45 3haiA1 GLN 76 HB3 0.23 0.10 0.03 -0.04 2.02 2.34 3haiA1 GLN 76 HG2 0.36 -0.01 -0.14 -0.04 2.40 2.57 3haiA1 GLN 76 HG3 0.07 0.04 -0.32 -0.04 2.39 2.14 3haiA1 GLN 76 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.84 3haiA1 GLN 76 HE22 0.13 0.03 -0.05 -0.04 7.69 7.76 3haiA1 TYR 77 H -0.24 0.06 0.22 -0.55 8.29 7.78 3haiA1 TYR 77 HA -0.05 0.28 0.90 -0.75 4.56 4.93 3haiA1 TYR 77 HB2 -0.17 -0.12 0.16 -0.04 3.06 2.88 3haiA1 TYR 77 HB3 0.09 0.26 -0.18 -0.04 2.98 3.10 3haiA1 TYR 77 HD2 0.09 0.16 -0.01 -0.04 7.15 7.36 3haiA1 TYR 77 HE2 0.29 0.02 -0.03 -0.04 6.85 7.09 3haiA1 GLY 78 H -0.17 0.23 0.18 -0.55 8.43 8.12 3haiA1 GLY 78 HA2 -0.31 0.13 0.40 -0.51 4.01 3.72 3haiA1 GLY 78 HA3 -0.06 0.00 0.46 -0.51 4.01 3.90 3haiA1 SER 79 H -0.05 0.17 0.23 -0.55 8.46 8.26 3haiA1 SER 79 HA -0.05 0.14 0.42 -0.75 4.49 4.25 3haiA1 SER 79 HB2 -0.02 0.09 0.17 -0.04 3.95 4.15 3haiA1 SER 79 HB3 -0.03 0.08 0.11 -0.04 3.93 4.06 3haiA1 LEU 80 H -0.08 0.24 -0.19 -0.55 8.37 7.80 3haiA1 LEU 80 HA -0.00 0.22 0.91 -0.75 4.35 4.72 3haiA1 LEU 80 HB2 -0.11 0.03 0.09 -0.04 1.64 1.62 3haiA1 LEU 80 HB3 -0.03 0.03 -0.02 -0.04 1.64 1.58 3haiA1 LEU 80 HG -0.07 0.02 -0.01 -0.04 1.64 1.54 3haiA1 LEU 80 HD13 -0.03 0.03 0.02 -0.04 0.93 0.91 3haiA1 LEU 80 HD23 -0.05 -0.03 -0.19 -0.04 0.89 0.59 3haiA1 GLU 81 H -0.03 0.40 -0.14 -0.55 8.60 8.27 3haiA1 GLU 81 HA 0.21 0.08 0.48 -0.75 4.29 4.31 3haiA1 GLU 81 HB2 0.01 0.16 -0.14 -0.04 2.09 2.08 3haiA1 GLU 81 HB3 0.03 -0.05 -0.38 -0.04 1.99 1.55 3haiA1 GLU 81 HG2 -0.05 0.18 -0.12 -0.04 2.34 2.31 3haiA1 GLU 81 HG3 -0.05 -0.02 -0.08 -0.04 2.34 2.15 3haiA1 ARG 82 H -0.03 0.42 -0.06 -0.55 8.46 8.24 3haiA1 ARG 82 HA -0.05 0.05 0.26 -0.75 4.34 3.84 3haiA1 ARG 82 HB2 -0.06 0.09 0.07 -0.04 1.90 1.96 3haiA1 ARG 82 HB3 -0.03 0.01 -0.08 -0.04 1.80 1.66 3haiA1 ARG 82 HG2 -0.03 0.00 -0.13 -0.04 1.67 1.47 3haiA1 ARG 82 HG3 -0.05 -0.00 0.00 -0.04 1.67 1.58 3haiA1 ARG 82 HD2 -0.03 0.03 -0.08 -0.04 3.22 3.10 3haiA1 ARG 82 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.10 3haiA1 ALA 83 H 0.03 0.02 -1.16 -0.55 8.40 6.75 3haiA1 ALA 83 HA 0.02 0.07 0.33 -0.75 4.34 4.01 3haiA1 ALA 83 HB3 0.04 0.06 0.09 -0.04 1.41 1.56 3haiA1 TRP 84 H 0.25 0.61 0.06 -0.55 7.97 8.34 3haiA1 TRP 84 HA -0.05 -0.03 0.45 -0.75 4.62 4.24 3haiA1 TRP 84 HB2 -0.05 -0.00 0.18 -0.04 3.23 3.31 3haiA1 TRP 84 HB3 -0.05 0.13 0.22 -0.04 3.23 3.49 3haiA1 TRP 84 HD1 -0.09 -0.06 0.16 -0.04 7.22 7.19 3haiA1 TRP 84 HE1 -0.28 -0.02 0.00 -0.04 10.20 9.85 3haiA1 TRP 84 HE3 -0.03 0.01 -0.02 -0.04 7.59 7.51 3haiA1 TRP 84 HZ2 -0.27 -0.01 -0.02 -0.04 7.44 7.10 3haiA1 TRP 84 HZ3 0.03 -0.02 -0.01 -0.04 7.13 7.09 3haiA1 TRP 84 HH2 0.12 0.01 -0.03 -0.04 7.19 7.26 3haiA1 GLY 85 H 0.01 0.68 -0.56 -0.55 8.43 8.01 3haiA1 GLY 85 HA2 -0.29 -0.04 0.39 -0.51 4.01 3.56 3haiA1 GLY 85 HA3 -0.14 0.07 0.17 -0.51 4.01 3.60 3haiA1 ALA 86 H -0.01 0.48 -0.15 -0.55 8.40 8.18 3haiA1 ALA 86 HA -0.03 -0.06 0.32 -0.75 4.34 3.82 3haiA1 ALA 86 HB3 -0.00 0.06 0.14 -0.04 1.41 1.58 3haiA1 ILE 87 H 0.05 0.40 -0.68 -0.55 8.25 7.46 3haiA1 ILE 87 HA 0.08 0.05 0.68 -0.75 4.18 4.23 3haiA1 ILE 87 HB 0.19 0.21 0.16 -0.04 1.89 2.41 3haiA1 ILE 87 HG12 0.14 -0.05 0.02 -0.04 1.49 1.55 3haiA1 ILE 87 HG13 0.11 0.03 -0.05 -0.04 1.21 1.26 3haiA1 ILE 87 HG23 0.34 -0.02 -0.11 -0.04 0.93 1.10 3haiA1 ILE 87 HD13 0.16 0.00 0.02 -0.04 0.88 1.02 3haiA1 MET 88 H -0.11 0.36 0.13 -0.55 8.47 8.29 3haiA1 MET 88 HA -0.18 -0.02 0.51 -0.75 4.52 4.08 3haiA1 MET 88 HB2 -0.19 0.31 0.25 -0.04 2.15 2.48 3haiA1 MET 88 HB3 -0.15 -0.06 0.04 -0.04 2.03 1.81 3haiA1 MET 88 HG2 -0.28 -0.07 0.15 -0.04 2.63 2.40 3haiA1 MET 88 HG3 -0.44 -0.03 0.33 -0.04 2.56 2.38 3haiA1 MET 88 HE3 -0.62 0.01 -0.02 -0.04 2.10 1.44 3haiA1 THR 89 H -0.04 0.33 -0.64 -0.55 8.28 7.38 3haiA1 THR 89 HA -0.02 0.03 0.60 -0.75 4.39 4.25 3haiA1 THR 89 HB -0.04 -0.04 0.06 -0.04 4.32 4.27 3haiA1 THR 89 HG23 -0.06 0.04 -0.12 -0.04 1.22 1.04 3haiA1 GLU 90 H -0.00 0.45 -0.07 -0.55 8.60 8.43 3haiA1 GLU 90 HA -0.14 0.06 0.76 -0.75 4.29 4.22 3haiA1 GLU 90 HB2 -0.34 -0.07 0.08 -0.04 2.09 1.72 3haiA1 GLU 90 HB3 -0.09 0.11 0.20 -0.04 1.99 2.17 3haiA1 GLU 90 HG2 0.11 -0.04 0.02 -0.04 2.34 2.38 3haiA1 GLU 90 HG3 0.12 0.24 0.12 -0.04 2.34 2.77 3haiA1 ALA 91 H 0.12 0.51 -0.15 -0.55 8.40 8.34 3haiA1 ALA 91 HA 0.10 0.02 0.42 -0.75 4.34 4.13 3haiA1 ALA 91 HB3 0.38 0.05 0.09 -0.04 1.41 1.88 3haiA1 ASP 92 H 0.05 0.61 0.07 -0.55 8.40 8.58 3haiA1 ASP 92 HA 0.03 -0.03 0.38 -0.75 4.63 4.25 3haiA1 ASP 92 HB2 -0.00 0.06 0.20 -0.04 2.71 2.92 3haiA1 ASP 92 HB3 0.00 0.01 -0.01 -0.04 2.70 2.66 3haiA1 LYS 93 H -0.01 0.48 -0.37 -0.55 8.42 7.97 3haiA1 LYS 93 HA 0.02 -0.03 0.37 -0.75 4.32 3.93 3haiA1 LYS 93 HB2 -0.07 0.14 0.22 -0.04 1.87 2.12 3haiA1 LYS 93 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.67 3haiA1 LYS 93 HG2 0.00 -0.07 0.05 -0.04 1.46 1.40 3haiA1 LYS 93 HG3 -0.02 0.04 0.08 -0.04 1.46 1.52 3haiA1 LYS 93 HD2 -0.07 0.07 0.04 -0.04 1.69 1.69 3haiA1 LYS 93 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.60 3haiA1 LYS 93 HE2 0.02 -0.04 0.00 -0.04 2.99 2.94 3haiA1 LYS 93 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 3haiA1 VAL 94 H 0.01 0.68 -0.16 -0.55 8.24 8.23 3haiA1 VAL 94 HA 0.18 -0.03 0.45 -0.75 4.13 3.96 3haiA1 VAL 94 HB 0.06 0.14 0.25 -0.04 2.12 2.54 3haiA1 VAL 94 HG13 0.19 -0.03 -0.16 -0.04 0.97 0.93 3haiA1 VAL 94 HG23 0.16 -0.02 0.05 -0.04 0.95 1.10 3haiA1 SER 95 H 0.02 0.78 -0.02 -0.55 8.46 8.70 3haiA1 SER 95 HA 0.00 -0.06 0.56 -0.75 4.49 4.24 3haiA1 SER 95 HB2 -0.02 -0.05 0.15 -0.04 3.95 3.98 3haiA1 SER 95 HB3 0.02 0.18 0.25 -0.04 3.93 4.35 3haiA1 GLU 96 H 0.05 0.61 0.00 -0.55 8.60 8.72 3haiA1 GLU 96 HA 0.05 -0.06 0.32 -0.75 4.29 3.85 3haiA1 GLU 96 HB2 0.04 0.03 0.13 -0.04 2.09 2.25 3haiA1 GLU 96 HB3 0.05 0.20 0.09 -0.04 1.99 2.29 3haiA1 GLU 96 HG2 0.04 -0.04 -0.04 -0.04 2.34 2.25 3haiA1 GLU 96 HG3 0.03 -0.05 0.08 -0.04 2.34 2.36 3haiA1 LEU 97 H 0.16 0.41 -0.64 -0.55 8.37 7.75 3haiA1 LEU 97 HA 0.08 0.02 0.62 -0.75 4.35 4.31 3haiA1 LEU 97 HB2 0.25 0.22 0.19 -0.04 1.64 2.27 3haiA1 LEU 97 HB3 0.12 -0.05 0.04 -0.04 1.64 1.72 3haiA1 LEU 97 HG 0.13 0.12 -0.01 -0.04 1.64 1.84 3haiA1 LEU 97 HD13 0.29 -0.03 -0.04 -0.04 0.93 1.12 3haiA1 LEU 97 HD23 0.08 -0.02 0.01 -0.04 0.89 0.92 3haiA1 HIS 98 H 0.30 0.66 0.13 -0.55 8.41 8.96 3haiA1 HIS 98 HA 0.08 0.05 0.46 -0.75 4.63 4.46 3haiA1 HIS 98 HB2 0.14 0.11 0.30 -0.04 3.26 3.76 3haiA1 HIS 98 HB3 0.14 0.03 0.10 -0.04 3.20 3.43 3haiA1 HIS 98 HD2 0.22 0.21 0.08 -0.04 6.97 7.43 3haiA1 HIS 98 HE1 -0.13 -0.02 0.03 -0.04 7.75 7.58 3haiA1 GLN 99 H 0.13 0.44 -0.13 -0.55 8.47 8.36 3haiA1 GLN 99 HA 0.06 0.01 0.56 -0.75 4.36 4.24 3haiA1 GLN 99 HB2 0.06 0.16 0.08 -0.04 2.15 2.40 3haiA1 GLN 99 HB3 0.03 -0.01 -0.06 -0.04 2.02 1.94 3haiA1 GLN 99 HG2 0.04 0.01 -0.02 -0.04 2.40 2.39 3haiA1 GLN 99 HG3 0.04 -0.03 0.02 -0.04 2.39 2.38 3haiA1 GLN 99 HE21 0.08 -0.10 -0.03 -0.04 6.97 6.87 3haiA1 GLN 99 HE22 0.07 0.02 -0.37 -0.04 7.69 7.37 3haiA1 GLU 100 H 0.03 0.40 -0.18 -0.55 8.60 8.31 3haiA1 GLU 100 HA -0.02 -0.06 0.45 -0.75 4.29 3.91 3haiA1 GLU 100 HB2 0.00 0.21 0.22 -0.04 2.09 2.49 3haiA1 GLU 100 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 3haiA1 GLU 100 HG2 -0.01 -0.06 0.08 -0.04 2.34 2.30 3haiA1 GLU 100 HG3 0.01 0.04 0.12 -0.04 2.34 2.46 3haiA1 VAL 101 H -0.02 0.42 -0.28 -0.55 8.24 7.81 3haiA1 VAL 101 HA -0.03 0.08 0.31 -0.75 4.13 3.75 3haiA1 VAL 101 HB -0.06 0.12 0.17 -0.04 2.12 2.31 3haiA1 VAL 101 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.71 3haiA1 VAL 101 HG23 -0.16 0.13 0.05 -0.04 0.95 0.93 3haiA1 LYS 102 H 0.02 0.45 -0.13 -0.55 8.42 8.20 3haiA1 LYS 102 HA 0.02 0.01 0.55 -0.75 4.32 4.15 3haiA1 LYS 102 HB2 0.04 0.10 0.21 -0.04 1.87 2.18 3haiA1 LYS 102 HB3 0.04 0.03 0.29 -0.04 1.79 2.11 3haiA1 LYS 102 HG2 0.01 -0.02 -0.38 -0.04 1.46 1.04 3haiA1 LYS 102 HG3 0.02 0.04 0.00 -0.04 1.46 1.48 3haiA1 LYS 102 HD2 0.04 -0.04 0.05 -0.04 1.69 1.70 3haiA1 LYS 102 HD3 0.03 0.01 0.13 -0.04 1.68 1.80 3haiA1 LYS 102 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3haiA1 LYS 102 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 3haiA1 ASN 103 H -0.00 0.85 0.13 -0.55 8.53 8.97 3haiA1 ASN 103 HA -0.01 -0.05 0.40 -0.75 4.76 4.34 3haiA1 ASN 103 HB2 -0.03 0.07 0.22 -0.04 2.88 3.10 3haiA1 ASN 103 HB3 -0.03 -0.05 0.06 -0.04 2.79 2.73 3haiA1 ASN 103 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.89 3haiA1 ASN 103 HD22 -0.00 -0.01 -0.21 -0.04 7.74 7.48 3haiA1 ASN 104 H -0.11 0.51 0.03 -0.55 8.53 8.41 3haiA1 ASN 104 HA -0.21 -0.13 0.36 -0.75 4.76 4.03 3haiA1 ASN 104 HB2 -0.24 0.36 0.14 -0.04 2.88 3.10 3haiA1 ASN 104 HB3 -1.05 -0.08 0.03 -0.04 2.79 1.64 3haiA1 ASN 104 HD21 -0.23 -0.06 0.02 -0.04 7.03 6.73 3haiA1 ASN 104 HD22 -0.32 0.07 0.01 -0.04 7.74 7.46 3haiA1 LEU 105 H -0.01 0.53 -0.68 -0.55 8.37 7.66 3haiA1 LEU 105 HA 0.08 -0.07 0.75 -0.75 4.35 4.36 3haiA1 LEU 105 HB2 0.02 0.18 0.36 -0.04 1.64 2.16 3haiA1 LEU 105 HB3 0.02 -0.11 0.08 -0.04 1.64 1.59 3haiA1 LEU 105 HG 0.03 0.50 0.12 -0.04 1.64 2.25 3haiA1 LEU 105 HD13 0.01 -0.04 0.00 -0.04 0.93 0.86 3haiA1 LEU 105 HD23 0.06 -0.04 0.02 -0.04 0.89 0.89 3haiA1 LEU 106 H 0.01 0.66 0.28 -0.55 8.37 8.77 3haiA1 LEU 106 HA 0.02 -0.00 0.54 -0.75 4.35 4.15 3haiA1 LEU 106 HB2 0.01 0.05 0.13 -0.04 1.64 1.78 3haiA1 LEU 106 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.54 3haiA1 LEU 106 HG 0.01 0.00 -0.04 -0.04 1.64 1.58 3haiA1 LEU 106 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.88 3haiA1 LEU 106 HD23 0.01 0.04 -0.11 -0.04 0.89 0.79 3haiA1 ASN 107 H -0.01 0.83 0.08 -0.55 8.53 8.89 3haiA1 ASN 107 HA 0.01 0.07 0.32 -0.75 4.76 4.41 3haiA1 ASN 107 HB2 -0.03 -0.01 -0.21 -0.04 2.88 2.60 3haiA1 ASN 107 HB3 -0.01 0.00 -0.14 -0.04 2.79 2.60 3haiA1 ASN 107 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 3haiA1 ASN 107 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.65 3haiA1 GLU 108 H 0.01 0.22 -0.34 -0.55 8.60 7.94 3haiA1 GLU 108 HA 0.05 0.23 1.00 -0.75 4.29 4.81 3haiA1 GLU 108 HB2 0.07 0.14 0.21 -0.04 2.09 2.47 3haiA1 GLU 108 HB3 0.10 -0.03 0.05 -0.04 1.99 2.07 3haiA1 GLU 108 HG2 0.01 0.10 -0.27 -0.04 2.34 2.14 3haiA1 GLU 108 HG3 -0.05 -0.06 -0.16 -0.04 2.34 2.02 3haiA1 ASP 109 H 0.10 0.60 0.22 -0.55 8.40 8.77 3haiA1 ASP 109 HA 0.04 -0.02 0.38 -0.75 4.63 4.28 3haiA1 ASP 109 HB2 0.06 0.19 0.34 -0.04 2.71 3.26 3haiA1 ASP 109 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.67 3haiA1 LEU 110 H 0.04 0.90 0.18 -0.55 8.37 8.94 3haiA1 LEU 110 HA 0.02 0.00 0.49 -0.75 4.35 4.11 3haiA1 LEU 110 HB2 0.01 0.00 0.09 -0.04 1.64 1.71 3haiA1 LEU 110 HB3 0.02 0.17 0.19 -0.04 1.64 1.99 3haiA1 LEU 110 HG 0.02 -0.05 -0.02 -0.04 1.64 1.55 3haiA1 LEU 110 HD13 0.01 -0.02 0.10 -0.04 0.93 0.97 3haiA1 LEU 110 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 3haiA1 GLU 111 H 0.05 0.23 -0.80 -0.55 8.60 7.54 3haiA1 GLU 111 HA 0.06 0.08 0.72 -0.75 4.29 4.39 3haiA1 GLU 111 HB2 0.04 0.17 -0.10 -0.04 2.09 2.15 3haiA1 GLU 111 HB3 0.05 0.15 -0.07 -0.04 1.99 2.07 3haiA1 GLU 111 HG2 0.04 0.04 0.04 -0.04 2.34 2.41 3haiA1 GLU 111 HG3 0.05 -0.11 0.12 -0.04 2.34 2.36 3haiA1 LYS 112 H 0.09 0.34 -0.14 -0.55 8.42 8.16 3haiA1 LYS 112 HA 0.17 0.10 0.69 -0.75 4.32 4.52 3haiA1 LYS 112 HB2 0.10 0.14 0.19 -0.04 1.87 2.26 3haiA1 LYS 112 HB3 0.20 -0.03 0.13 -0.04 1.79 2.05 3haiA1 LYS 112 HG2 0.37 -0.06 0.05 -0.04 1.46 1.78 3haiA1 LYS 112 HG3 0.16 0.03 0.06 -0.04 1.46 1.67 3haiA1 LYS 112 HD2 0.03 0.00 0.01 -0.04 1.69 1.70 3haiA1 LYS 112 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.64 3haiA1 LYS 112 HE2 0.15 -0.00 0.00 -0.04 2.99 3.10 3haiA1 LYS 112 HE3 0.08 0.02 -0.01 -0.04 2.99 3.04 3haiA1 VAL 113 H 0.15 0.43 0.04 -0.55 8.24 8.31 3haiA1 VAL 113 HA 0.24 0.03 0.42 -0.75 4.13 4.06 3haiA1 VAL 113 HB 0.02 -0.00 0.12 -0.04 2.12 2.21 3haiA1 VAL 113 HG13 0.07 0.04 0.07 -0.04 0.97 1.10 3haiA1 VAL 113 HG23 0.03 0.03 -0.07 -0.04 0.95 0.89 3haiA1 LYS 114 H 0.10 0.18 -0.55 -0.55 8.42 7.59 3haiA1 LYS 114 HA 0.07 0.06 0.56 -0.75 4.32 4.26 3haiA1 LYS 114 HB2 0.06 0.25 0.22 -0.04 1.87 2.36 3haiA1 LYS 114 HB3 0.06 0.05 0.04 -0.04 1.79 1.90 3haiA1 LYS 114 HG2 0.04 -0.04 0.01 -0.04 1.46 1.43 3haiA1 LYS 114 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 3haiA1 LYS 114 HD2 0.03 0.09 0.02 -0.04 1.69 1.80 3haiA1 LYS 114 HD3 0.03 -0.00 0.00 -0.04 1.68 1.68 3haiA1 LYS 114 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 3haiA1 LYS 114 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 3haiA1 ASN 115 H 0.11 0.48 -0.16 -0.55 8.53 8.40 3haiA1 ASN 115 HA 0.05 0.01 0.42 -0.75 4.76 4.49 3haiA1 ASN 115 HB2 0.11 0.13 0.29 -0.04 2.88 3.37 3haiA1 ASN 115 HB3 0.07 -0.06 0.03 -0.04 2.79 2.78 3haiA1 ASN 115 HD21 0.05 -0.06 0.05 -0.04 7.03 7.02 3haiA1 ASN 115 HD22 0.07 -0.00 0.05 -0.04 7.74 7.83 3haiA1 TRP 116 H 0.23 0.81 -0.03 -0.55 7.97 8.43 3haiA1 TRP 116 HA -0.16 0.02 0.51 -0.75 4.62 4.23 3haiA1 TRP 116 HB2 -0.57 0.01 0.08 -0.04 3.23 2.72 3haiA1 TRP 116 HB3 -0.42 0.02 0.12 -0.04 3.23 2.91 3haiA1 TRP 116 HD1 -0.78 0.00 0.02 -0.04 7.22 6.42 3haiA1 TRP 116 HE1 -0.25 0.09 -0.02 -0.04 10.20 9.98 3haiA1 TRP 116 HE3 -0.25 0.16 -0.30 -0.04 7.59 7.15 3haiA1 TRP 116 HZ2 -0.06 -0.02 -0.11 -0.04 7.44 7.21 3haiA1 TRP 116 HZ3 -0.51 0.02 -0.04 -0.04 7.13 6.55 3haiA1 TRP 116 HH2 0.07 0.02 -0.06 -0.04 7.19 7.18 3haiA1 GLN 117 H 0.33 0.47 -0.33 -0.55 8.47 8.39 3haiA1 GLN 117 HA 0.16 -0.02 0.27 -0.75 4.36 4.01 3haiA1 GLN 117 HB2 0.23 0.26 0.22 -0.04 2.15 2.82 3haiA1 GLN 117 HB3 0.11 0.07 0.10 -0.04 2.02 2.26 3haiA1 GLN 117 HG2 0.12 -0.04 0.05 -0.04 2.40 2.49 3haiA1 GLN 117 HG3 -0.03 -0.03 0.08 -0.04 2.39 2.37 3haiA1 GLN 117 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.83 3haiA1 GLN 117 HE22 0.05 0.11 0.02 -0.04 7.69 7.83 3haiA1 LYS 118 H -0.00 0.40 -0.35 -0.55 8.42 7.92 3haiA1 LYS 118 HA -0.03 0.07 0.58 -0.75 4.32 4.18 3haiA1 LYS 118 HB2 0.02 0.03 0.09 -0.04 1.87 1.97 3haiA1 LYS 118 HB3 -0.02 0.09 0.07 -0.04 1.79 1.88 3haiA1 LYS 118 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.40 3haiA1 LYS 118 HG3 -0.01 -0.04 0.11 -0.04 1.46 1.48 3haiA1 LYS 118 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 3haiA1 LYS 118 HD3 0.02 0.00 0.02 -0.04 1.68 1.69 3haiA1 LYS 118 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 3haiA1 LYS 118 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 3haiA1 ASP 119 H -0.24 0.38 -0.24 -0.55 8.40 7.75 3haiA1 ASP 119 HA -0.13 0.07 0.55 -0.75 4.63 4.36 3haiA1 ASP 119 HB2 -0.28 0.12 0.21 -0.04 2.71 2.72 3haiA1 ASP 119 HB3 -0.25 -0.05 0.01 -0.04 2.70 2.37 3haiA1 ALA 120 H -0.55 0.34 -0.24 -0.55 8.40 7.40 3haiA1 ALA 120 HA -0.28 0.17 0.90 -0.75 4.34 4.37 3haiA1 ALA 120 HB3 -0.57 0.00 0.03 -0.04 1.41 0.83 3haiA1 TYR 121 H -0.34 0.27 -0.31 -0.55 8.29 7.37 3haiA1 TYR 121 HA 0.10 0.04 0.70 -0.75 4.56 4.65 3haiA1 TYR 121 HB2 0.18 0.41 0.17 -0.04 3.06 3.78 3haiA1 TYR 121 HB3 0.68 -0.13 0.18 -0.04 2.98 3.68 3haiA1 TYR 121 HD2 -0.10 -0.10 -0.35 -0.04 7.15 6.55 3haiA1 TYR 121 HE2 0.22 -0.07 0.03 -0.04 6.85 7.00 3haiA1 HIS 122 H -0.25 0.14 -0.04 -0.55 8.41 7.72 3haiA1 HIS 122 HA -0.09 0.16 0.65 -0.75 4.63 4.60 3haiA1 HIS 122 HB2 -0.11 -0.09 0.03 -0.04 3.26 3.06 3haiA1 HIS 122 HB3 -0.09 0.08 0.07 -0.04 3.20 3.22 3haiA1 HIS 122 HD2 -0.07 0.04 0.01 -0.04 6.97 6.91 3haiA1 HIS 122 HE1 -0.14 0.05 0.03 -0.04 7.75 7.64 3haiA1 LYS 123 H -0.20 0.23 0.24 -0.55 8.42 8.15 3haiA1 LYS 123 HA -0.51 -0.07 0.74 -0.75 4.32 3.72 3haiA1 LYS 123 HB2 -0.44 0.10 0.15 -0.04 1.87 1.64 3haiA1 LYS 123 HB3 -0.22 -0.04 0.06 -0.04 1.79 1.55 3haiA1 LYS 123 HG2 -0.29 0.07 -0.21 -0.04 1.46 0.99 3haiA1 LYS 123 HG3 -1.04 -0.06 -0.09 -0.04 1.46 0.24 3haiA1 LYS 123 HD2 -0.10 0.02 -0.01 -0.04 1.69 1.56 3haiA1 LYS 123 HD3 -0.20 0.04 0.01 -0.04 1.68 1.48 3haiA1 LYS 123 HE2 -0.12 -0.03 0.01 -0.04 2.99 2.81 3haiA1 LYS 123 HE3 -0.08 -0.05 0.01 -0.04 2.99 2.83 3haiA1 GLN 124 H -0.14 0.57 0.16 -0.55 8.47 8.52 3haiA1 GLN 124 HA -0.07 0.19 0.55 -0.75 4.36 4.27 3haiA1 ILE 125 H -0.07 0.32 -0.29 -0.55 8.25 7.66 3haiA1 ILE 125 HA -0.04 0.02 0.30 -0.75 4.18 3.70 3haiA1 ILE 125 HB -0.03 0.10 0.06 -0.04 1.89 1.98 3haiA1 ILE 125 HG12 -0.03 0.02 -0.02 -0.04 1.49 1.42 3haiA1 ILE 125 HG13 -0.04 0.03 0.03 -0.04 1.21 1.19 3haiA1 ILE 125 HG23 -0.02 0.01 0.00 -0.04 0.93 0.87 3haiA1 ILE 125 HD13 -0.04 -0.08 -0.23 -0.04 0.88 0.49 3haiA1 MET 126 H -0.05 0.02 -0.08 -0.55 8.47 7.81 3haiA1 MET 126 HA -0.02 0.48 0.44 -0.75 4.52 4.67 3haiA1 MET 126 HB2 -0.02 -0.08 0.01 -0.04 2.15 2.03 3haiA1 MET 126 HB3 -0.01 0.04 0.09 -0.04 2.03 2.11 3haiA1 MET 126 HG2 0.00 -0.02 0.04 -0.04 2.63 2.61 3haiA1 MET 126 HG3 0.01 0.00 0.01 -0.04 2.56 2.54 3haiA1 MET 126 HE3 0.02 -0.01 0.01 -0.04 2.10 2.08 3haiA1 GLY 127 H -0.00 -0.02 0.04 -0.55 8.43 7.90 3haiA1 GLY 127 HA2 -0.01 0.02 0.19 -0.51 4.01 3.70 3haiA1 GLY 127 HA3 -0.03 0.05 -0.92 -0.51 4.01 2.60 3haiA1 GLY 128 H 0.01 0.11 0.03 -0.55 8.43 8.04 3haiA1 GLY 128 HA2 0.06 0.20 0.72 -0.51 4.01 4.48 3haiA1 GLY 128 HA3 0.07 0.03 0.34 -0.51 4.01 3.93 3haiA1 PHE 129 H 0.28 0.16 0.14 -0.55 8.34 8.37 3haiA1 PHE 129 HA -0.04 0.11 0.59 -0.75 4.62 4.53 3haiA1 PHE 129 HB2 -0.04 -0.00 0.23 -0.04 3.15 3.29 3haiA1 PHE 129 HB3 -0.09 -0.11 0.04 -0.04 3.06 2.87 3haiA1 PHE 129 HD2 -0.09 -0.05 -0.02 -0.04 7.28 7.07 3haiA1 PHE 129 HE2 0.04 0.09 0.01 -0.04 7.38 7.48 3haiA1 PHE 129 HZ -0.75 0.05 0.01 -0.04 7.32 6.59 3haiA1 LYS 130 H -0.10 0.55 0.42 -0.55 8.42 8.74 3haiA1 LYS 130 HA -0.03 0.01 0.21 -0.75 4.32 3.75 3haiA1 LYS 130 HB2 -0.06 0.00 0.01 -0.04 1.87 1.79 3haiA1 LYS 130 HB3 -0.02 0.07 0.10 -0.04 1.79 1.90 3haiA1 LYS 130 HG2 -0.07 -0.06 0.01 -0.04 1.46 1.30 3haiA1 LYS 130 HG3 -0.07 0.01 0.01 -0.04 1.46 1.37 3haiA1 LYS 130 HD2 -0.10 0.00 -0.11 -0.04 1.69 1.44 3haiA1 LYS 130 HD3 -0.12 0.01 -0.04 -0.04 1.68 1.48 3haiA1 LYS 130 HE2 -0.15 0.00 -0.04 -0.04 2.99 2.76 3haiA1 LYS 130 HE3 -0.12 -0.01 -0.04 -0.04 2.99 2.78 3haiA1 GLU 131 H 0.01 0.07 -0.46 -0.55 8.60 7.68 3haiA1 GLU 131 HA -0.13 0.13 0.38 -0.75 4.29 3.91 3haiA1 GLU 131 HB2 -0.14 -0.03 0.01 -0.04 2.09 1.90 3haiA1 GLU 131 HB3 -0.33 0.06 0.02 -0.04 1.99 1.69 3haiA1 GLU 131 HG2 -0.60 0.21 0.02 -0.04 2.34 1.93 3haiA1 GLU 131 HG3 -0.30 0.01 -0.03 -0.04 2.34 1.98 3haiA1 THR 132 H 0.06 0.21 -0.04 -0.55 8.28 7.96 3haiA1 THR 132 HA 0.05 0.14 0.60 -0.75 4.39 4.43 3haiA1 THR 132 HB 0.07 0.01 0.01 -0.04 4.32 4.37 3haiA1 THR 132 HG23 0.04 0.05 0.05 -0.04 1.22 1.31 3haiA1 LYS 133 H 0.04 0.43 -0.05 -0.55 8.42 8.29 3haiA1 LYS 133 HA 0.04 0.02 0.33 -0.75 4.32 3.95 3haiA1 LYS 133 HB2 0.03 -0.02 -0.01 -0.04 1.87 1.83 3haiA1 LYS 133 HB3 0.00 0.11 -0.05 -0.04 1.79 1.82 3haiA1 LYS 133 HG2 0.04 -0.02 0.05 -0.04 1.46 1.49 3haiA1 LYS 133 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 3haiA1 LYS 133 HD2 0.00 0.06 -0.04 -0.04 1.69 1.67 3haiA1 LYS 133 HD3 0.02 -0.08 0.07 -0.04 1.68 1.65 3haiA1 LYS 133 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 3haiA1 LYS 133 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 3haiA1 GLU 134 H -0.02 0.41 -0.41 -0.55 8.60 8.02 3haiA1 GLU 134 HA -0.05 0.02 0.49 -0.75 4.29 4.00 3haiA1 GLU 134 HB2 -0.07 -0.02 0.11 -0.04 2.09 2.07 3haiA1 GLU 134 HB3 -0.08 0.14 0.14 -0.04 1.99 2.15 3haiA1 GLU 134 HG2 -0.11 0.05 -0.17 -0.04 2.34 2.06 3haiA1 GLU 134 HG3 -0.09 -0.08 0.08 -0.04 2.34 2.21 3haiA1 ALA 135 H -0.02 0.47 -0.32 -0.55 8.40 7.99 3haiA1 ALA 135 HA -0.12 0.09 0.67 -0.75 4.34 4.23 3haiA1 ALA 135 HB3 0.06 0.04 0.18 -0.04 1.41 1.65 3haiA1 GLU 136 H 0.02 0.57 0.01 -0.55 8.60 8.65 3haiA1 GLU 136 HA 0.02 0.00 0.26 -0.75 4.29 3.82 3haiA1 GLU 136 HB2 0.08 0.07 0.11 -0.04 2.09 2.30 3haiA1 GLU 136 HB3 0.04 0.09 0.15 -0.04 1.99 2.23 3haiA1 GLU 136 HG2 0.13 -0.02 -0.02 -0.04 2.34 2.39 3haiA1 GLU 136 HG3 0.24 -0.03 0.03 -0.04 2.34 2.54 3haiA1 ASP 137 H -0.03 0.59 -0.04 -0.55 8.40 8.38 3haiA1 ASP 137 HA -0.02 -0.02 0.47 -0.75 4.63 4.31 3haiA1 ASP 137 HB2 -0.05 0.08 0.08 -0.04 2.71 2.79 3haiA1 ASP 137 HB3 -0.03 -0.01 0.03 -0.04 2.70 2.65 3haiA1 GLY 138 H -0.12 0.31 -0.50 -0.55 8.43 7.57 3haiA1 GLY 138 HA2 -0.13 0.01 0.47 -0.51 4.01 3.84 3haiA1 GLY 138 HA3 -0.26 0.10 0.35 -0.51 4.01 3.68 3haiA1 PHE 139 H -0.19 0.40 -0.22 -0.55 8.34 7.78 3haiA1 PHE 139 HA -0.12 0.14 0.77 -0.75 4.62 4.65 3haiA1 PHE 139 HB2 -0.98 0.05 0.10 -0.04 3.15 2.29 3haiA1 PHE 139 HB3 -0.90 -0.06 -0.01 -0.04 3.06 2.04 3haiA1 PHE 139 HD2 -0.05 0.01 -0.04 -0.04 7.28 7.15 3haiA1 PHE 139 HE2 0.11 0.03 -0.09 -0.04 7.38 7.40 3haiA1 PHE 139 HZ 0.17 -0.05 -0.17 -0.04 7.32 7.23 3haiA1 ARG 140 H -0.14 0.79 0.18 -0.55 8.46 8.73 3haiA1 ARG 140 HA 0.14 -0.00 0.49 -0.75 4.34 4.22 3haiA1 ARG 140 HB2 0.02 0.02 0.23 -0.04 1.90 2.13 3haiA1 ARG 140 HB3 0.08 -0.03 0.04 -0.04 1.80 1.84 3haiA1 ARG 140 HG2 0.15 -0.04 0.04 -0.04 1.67 1.78 3haiA1 ARG 140 HG3 0.05 0.04 0.07 -0.04 1.67 1.79 3haiA1 ARG 140 HD2 0.03 -0.06 -0.50 -0.04 3.22 2.65 3haiA1 ARG 140 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.20 3haiA1 LYS 141 H 0.01 0.64 -0.06 -0.55 8.42 8.45 3haiA1 LYS 141 HA 0.06 -0.02 0.43 -0.75 4.32 4.03 3haiA1 LYS 141 HB2 -0.01 0.29 0.19 -0.04 1.87 2.30 3haiA1 LYS 141 HB3 0.02 -0.00 0.01 -0.04 1.79 1.77 3haiA1 LYS 141 HG2 0.02 -0.05 0.06 -0.04 1.46 1.45 3haiA1 LYS 141 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 3haiA1 LYS 141 HD2 0.03 0.02 0.06 -0.04 1.69 1.75 3haiA1 LYS 141 HD3 0.04 -0.04 0.08 -0.04 1.68 1.73 3haiA1 LYS 141 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 3haiA1 LYS 141 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 3haiA1 ALA 142 H 0.06 0.30 -0.28 -0.55 8.40 7.94 3haiA1 ALA 142 HA 0.12 0.06 0.58 -0.75 4.34 4.35 3haiA1 ALA 142 HB3 0.08 -0.03 0.14 -0.04 1.41 1.57 3haiA1 GLN 143 H 0.21 0.32 -0.36 -0.55 8.47 8.09 3haiA1 GLN 143 HA 0.47 0.16 1.03 -0.75 4.36 5.27 3haiA1 GLN 143 HB2 0.36 0.01 0.08 -0.04 2.15 2.55 3haiA1 GLN 143 HB3 0.38 0.07 0.05 -0.04 2.02 2.48 3haiA1 GLN 143 HG2 0.29 0.09 0.11 -0.04 2.40 2.85 3haiA1 GLN 143 HG3 0.23 -0.07 -0.42 -0.04 2.39 2.09 3haiA1 GLN 143 HE21 0.14 -0.10 -0.18 -0.04 6.97 6.79 3haiA1 GLN 143 HE22 0.19 -0.02 -0.08 -0.04 7.69 7.75 3haiA1 LYS 144 H 0.16 0.67 0.19 -0.55 8.42 8.89 3haiA1 LYS 144 HA 0.12 -0.05 0.40 -0.75 4.32 4.04 3haiA1 LYS 144 HB2 0.09 0.10 0.14 -0.04 1.87 2.16 3haiA1 LYS 144 HB3 0.09 0.10 0.15 -0.04 1.79 2.08 3haiA1 LYS 144 HG2 0.06 -0.03 -0.13 -0.04 1.46 1.31 3haiA1 LYS 144 HG3 0.07 -0.05 0.05 -0.04 1.46 1.48 3haiA1 LYS 144 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.68 3haiA1 LYS 144 HD3 0.05 0.04 -0.00 -0.04 1.68 1.72 3haiA1 LYS 144 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 3haiA1 LYS 144 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 3haiA1 PRO 145 HA 0.06 0.02 0.44 -0.51 4.44 4.44 3haiA1 PRO 145 HB2 0.15 0.04 0.02 -0.04 2.28 2.45 3haiA1 PRO 145 HB3 0.08 0.00 0.06 -0.04 2.02 2.12 3haiA1 PRO 145 HG2 0.12 0.12 0.04 -0.04 2.03 2.27 3haiA1 PRO 145 HG3 0.08 -0.01 0.07 -0.04 2.03 2.12 3haiA1 PRO 145 HD2 0.16 0.08 -0.46 -0.04 3.68 3.43 3haiA1 PRO 145 HD3 0.10 0.12 0.12 -0.04 3.65 3.94 3haiA1 TRP 146 H 0.20 0.29 -0.12 -0.55 7.97 7.80 3haiA1 TRP 146 HA -0.16 0.01 0.59 -0.75 4.62 4.31 3haiA1 TRP 146 HB2 -0.41 0.01 0.14 -0.04 3.23 2.93 3haiA1 TRP 146 HB3 -0.71 0.13 0.19 -0.04 3.23 2.80 3haiA1 TRP 146 HD1 -0.33 0.07 -0.56 -0.04 7.22 6.36 3haiA1 TRP 146 HE1 -0.14 -0.03 -0.05 -0.04 10.20 9.93 3haiA1 TRP 146 HE3 -0.19 0.07 0.03 -0.04 7.59 7.46 3haiA1 TRP 146 HZ2 -0.05 -0.03 -0.06 -0.04 7.44 7.25 3haiA1 TRP 146 HZ3 -0.07 0.02 -0.05 -0.04 7.13 7.00 3haiA1 TRP 146 HH2 -0.09 -0.02 -0.05 -0.04 7.19 6.99 3haiA1 ALA 147 H 0.15 0.58 -0.34 -0.55 8.40 8.25 3haiA1 ALA 147 HA 0.17 0.02 0.38 -0.75 4.34 4.15 3haiA1 ALA 147 HB3 0.12 0.03 0.01 -0.04 1.41 1.53 3haiA1 LYS 148 H -0.01 0.45 -0.11 -0.55 8.42 8.20 3haiA1 LYS 148 HA -0.05 0.08 0.81 -0.75 4.32 4.40 3haiA1 LYS 148 HB2 -0.02 0.16 0.16 -0.04 1.87 2.13 3haiA1 LYS 148 HB3 -0.04 -0.02 0.05 -0.04 1.79 1.74 3haiA1 LYS 148 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 3haiA1 LYS 148 HG3 -0.02 -0.05 0.08 -0.04 1.46 1.43 3haiA1 LYS 148 HD2 -0.00 -0.04 -0.46 -0.04 1.69 1.15 3haiA1 LYS 148 HD3 0.02 0.06 -0.05 -0.04 1.68 1.67 3haiA1 LYS 148 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.91 3haiA1 LYS 148 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 3haiA1 LYS 149 H -0.19 0.33 -0.16 -0.55 8.42 7.84 3haiA1 LYS 149 HA -0.20 0.05 0.64 -0.75 4.32 4.05 3haiA1 LYS 149 HB2 -0.44 0.10 0.19 -0.04 1.87 1.67 3haiA1 LYS 149 HB3 -0.42 -0.01 0.11 -0.04 1.79 1.43 3haiA1 LYS 149 HG2 -0.15 -0.04 0.07 -0.04 1.46 1.30 3haiA1 LYS 149 HG3 -0.11 0.13 0.10 -0.04 1.46 1.53 3haiA1 LYS 149 HD2 -0.08 0.02 0.02 -0.04 1.69 1.60 3haiA1 LYS 149 HD3 -0.17 -0.02 0.00 -0.04 1.68 1.45 3haiA1 LYS 149 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.93 3haiA1 LYS 149 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 3haiA1 MET 150 H -0.35 0.34 -0.45 -0.55 8.47 7.47 3haiA1 MET 150 HA -0.33 0.13 0.85 -0.75 4.52 4.41 3haiA1 MET 150 HB2 -0.21 0.17 0.10 -0.04 2.15 2.16 3haiA1 MET 150 HB3 -0.14 -0.07 0.10 -0.04 2.03 1.88 3haiA1 MET 150 HG2 -1.26 0.05 -0.08 -0.04 2.63 1.30 3haiA1 MET 150 HG3 -0.21 0.01 0.01 -0.04 2.56 2.33 3haiA1 MET 150 HE3 -0.93 0.01 -0.05 -0.04 2.10 1.10 3haiA1 LYS 151 H -0.14 0.20 -0.19 -0.55 8.42 7.73 3haiA1 LYS 151 HA -0.06 0.09 0.75 -0.75 4.32 4.35 3haiA1 LYS 151 HB2 -0.06 0.05 0.31 -0.04 1.87 2.13 3haiA1 LYS 151 HB3 -0.05 0.02 0.02 -0.04 1.79 1.74 3haiA1 LYS 151 HG2 -0.02 -0.00 0.10 -0.04 1.46 1.49 3haiA1 LYS 151 HG3 -0.02 0.02 0.06 -0.04 1.46 1.49 3haiA1 LYS 151 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 3haiA1 LYS 151 HD3 -0.02 -0.06 0.07 -0.04 1.68 1.63 3haiA1 LYS 151 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 3haiA1 LYS 151 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 3haiA1 GLU 152 H -0.12 0.54 0.00 -0.55 8.60 8.48 3haiA1 GLU 152 HA -0.06 0.05 0.46 -0.75 4.29 3.98 3haiA1 GLU 152 HB2 -0.13 0.11 0.12 -0.04 2.09 2.15 3haiA1 GLU 152 HB3 -0.09 -0.04 0.06 -0.04 1.99 1.88 3haiA1 GLU 152 HG2 -0.06 -0.05 0.06 -0.04 2.34 2.25 3haiA1 GLU 152 HG3 -0.08 0.17 0.14 -0.04 2.34 2.53 3haiA1 LEU 153 H -0.16 0.13 -0.58 -0.55 8.37 7.21 3haiA1 LEU 153 HA -0.15 0.09 0.42 -0.75 4.35 3.96 3haiA1 LEU 153 HB2 -0.25 0.19 0.10 -0.04 1.64 1.64 3haiA1 LEU 153 HB3 -0.21 0.02 0.10 -0.04 1.64 1.52 3haiA1 LEU 153 HG -0.16 -0.03 -0.14 -0.04 1.64 1.26 3haiA1 LEU 153 HD13 -0.43 -0.02 -0.04 -0.04 0.93 0.40 3haiA1 LEU 153 HD23 -0.26 0.02 -0.01 -0.04 0.89 0.60 3haiA1 GLU 154 H -0.08 0.31 -0.31 -0.55 8.60 7.97 3haiA1 GLU 154 HA -0.03 0.06 0.42 -0.75 4.29 3.99 3haiA1 GLU 154 HB2 -0.04 0.16 0.19 -0.04 2.09 2.36 3haiA1 GLU 154 HB3 -0.03 0.05 0.13 -0.04 1.99 2.10 3haiA1 GLU 154 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 3haiA1 GLU 154 HG3 -0.02 -0.05 -0.06 -0.04 2.34 2.17 3haiA1 ALA 155 H -0.03 0.38 -0.25 -0.55 8.40 7.95 3haiA1 ALA 155 HA -0.00 0.08 0.65 -0.75 4.34 4.31 3haiA1 ALA 155 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 3haiA1 ALA 156 H -0.01 0.48 -0.15 -0.55 8.40 8.18 3haiA1 ALA 156 HA 0.06 -0.01 0.42 -0.75 4.34 4.05 3haiA1 ALA 156 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 3haiA1 LYS 157 H 0.09 0.23 -0.68 -0.55 8.42 7.50 3haiA1 LYS 157 HA 0.22 0.12 0.90 -0.75 4.32 4.81 3haiA1 LYS 157 HB2 0.10 -0.04 0.07 -0.04 1.87 1.96 3haiA1 LYS 157 HB3 0.36 0.15 0.06 -0.04 1.79 2.31 3haiA1 LYS 157 HG2 -0.00 0.18 0.14 -0.04 1.46 1.73 3haiA1 LYS 157 HG3 -0.14 -0.01 -0.31 -0.04 1.46 0.96 3haiA1 LYS 157 HD2 -0.18 -0.05 -0.04 -0.04 1.69 1.38 3haiA1 LYS 157 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 3haiA1 LYS 157 HE2 -0.04 0.02 0.03 -0.04 2.99 2.96 3haiA1 LYS 157 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.77 3haiA1 LYS 158 H 0.01 0.33 -0.03 -0.55 8.42 8.17 3haiA1 LYS 158 HA -0.03 0.02 0.47 -0.75 4.32 4.02 3haiA1 LYS 158 HB2 0.00 0.06 0.37 -0.04 1.87 2.26 3haiA1 LYS 158 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 3haiA1 LYS 158 HG2 -0.01 -0.05 0.11 -0.04 1.46 1.47 3haiA1 LYS 158 HG3 -0.01 0.15 0.12 -0.04 1.46 1.67 3haiA1 LYS 158 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 3haiA1 LYS 158 HD3 0.00 -0.03 0.03 -0.04 1.68 1.65 3haiA1 LYS 158 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 3haiA1 LYS 158 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 3haiA1 ALA 159 H 0.05 0.50 -0.28 -0.55 8.40 8.13 3haiA1 ALA 159 HA 0.04 0.05 0.45 -0.75 4.34 4.12 3haiA1 ALA 159 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 3haiA1 TYR 160 H 0.17 0.29 -0.21 -0.55 8.29 7.99 3haiA1 TYR 160 HA -0.01 -0.02 0.30 -0.75 4.56 4.08 3haiA1 TYR 160 HB2 -0.08 0.13 -0.01 -0.04 3.06 3.06 3haiA1 TYR 160 HB3 -0.16 0.09 0.14 -0.04 2.98 3.01 3haiA1 TYR 160 HD2 -0.13 0.01 -0.01 -0.04 7.15 6.98 3haiA1 TYR 160 HE2 -0.08 0.00 -0.02 -0.04 6.85 6.71 3haiA1 HIS 161 H 0.12 0.70 -0.29 -0.55 8.41 8.40 3haiA1 HIS 161 HA -0.33 0.02 0.47 -0.75 4.63 4.03 3haiA1 HIS 161 HB2 -0.04 0.13 0.13 -0.04 3.26 3.44 3haiA1 HIS 161 HB3 -0.08 -0.04 -0.00 -0.04 3.20 3.03 3haiA1 HIS 161 HD2 -0.03 -0.01 -0.02 -0.04 6.97 6.87 3haiA1 HIS 161 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 3haiA1 LEU 162 H 0.03 0.45 -0.25 -0.55 8.37 8.05 3haiA1 LEU 162 HA -0.01 -0.01 0.39 -0.75 4.35 3.95 3haiA1 LEU 162 HB2 0.02 0.27 0.28 -0.04 1.64 2.17 3haiA1 LEU 162 HB3 0.00 0.01 0.11 -0.04 1.64 1.72 3haiA1 LEU 162 HG 0.00 0.02 0.06 -0.04 1.64 1.68 3haiA1 LEU 162 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.86 3haiA1 LEU 162 HD23 -0.01 -0.03 0.09 -0.04 0.89 0.90 3haiA1 ALA 163 H -0.03 0.64 -0.07 -0.55 8.40 8.39 3haiA1 ALA 163 HA -0.03 -0.00 0.43 -0.75 4.34 3.99 3haiA1 ALA 163 HB3 0.00 0.00 -0.04 -0.04 1.41 1.34 3haiA1 CYS 164 H -0.23 0.49 -0.31 -0.55 8.50 7.92 3haiA1 CYS 164 HA -0.17 -0.00 0.42 -0.75 4.58 4.08 3haiA1 CYS 164 HB2 -0.40 0.13 0.17 -0.04 2.97 2.83 3haiA1 CYS 164 HB3 -0.30 -0.07 0.10 -0.04 2.97 2.65 3haiA1 LYS 165 H -0.11 0.41 -0.36 -0.55 8.42 7.80 3haiA1 LYS 165 HA -0.08 0.07 0.66 -0.75 4.32 4.22 3haiA1 LYS 165 HB2 -0.07 0.13 0.15 -0.04 1.87 2.04 3haiA1 LYS 165 HB3 -0.05 0.02 0.22 -0.04 1.79 1.93 3haiA1 LYS 165 HG2 -0.04 -0.06 -0.05 -0.04 1.46 1.27 3haiA1 LYS 165 HG3 -0.06 0.00 0.03 -0.04 1.46 1.40 3haiA1 LYS 165 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 3haiA1 LYS 165 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 3haiA1 LYS 165 HE2 -0.02 0.03 0.04 -0.04 2.99 3.00 3haiA1 LYS 165 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.84 3haiA1 GLU 166 H -0.04 0.55 0.16 -0.55 8.60 8.72 3haiA1 GLU 166 HA -0.03 0.00 0.35 -0.75 4.29 3.86 3haiA1 GLU 166 HB2 -0.02 0.14 0.18 -0.04 2.09 2.34 3haiA1 GLU 166 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.93 3haiA1 GLU 166 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.32 3haiA1 GLU 166 HG3 -0.01 -0.03 0.10 -0.04 2.34 2.35 3haiA1 GLU 167 H -0.05 0.13 -1.22 -0.55 8.60 6.91 3haiA1 GLU 167 HA -0.03 0.04 0.52 -0.75 4.29 4.07 3haiA1 GLU 167 HB2 -0.05 0.53 0.14 -0.04 2.09 2.67 3haiA1 GLU 167 HB3 -0.06 0.06 0.09 -0.04 1.99 2.04 3haiA1 GLU 167 HG2 -0.02 -0.08 -0.12 -0.04 2.34 2.08 3haiA1 GLU 167 HG3 -0.02 0.04 -0.17 -0.04 2.34 2.14 3haiA1 LYS 168 H -0.05 0.46 0.10 -0.55 8.42 8.38 3haiA1 LYS 168 HA -0.03 0.02 0.59 -0.75 4.32 4.15 3haiA1 LYS 168 HB2 -0.05 0.07 0.20 -0.04 1.87 2.05 3haiA1 LYS 168 HB3 -0.05 0.07 0.13 -0.04 1.79 1.91 3haiA1 LYS 168 HG2 -0.03 -0.11 0.19 -0.04 1.46 1.46 3haiA1 LYS 168 HG3 -0.03 0.01 0.08 -0.04 1.46 1.48 3haiA1 LYS 168 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 3haiA1 LYS 168 HD3 -0.03 0.02 -0.10 -0.04 1.68 1.53 3haiA1 LYS 168 HE2 -0.02 -0.06 0.03 -0.04 2.99 2.90 3haiA1 LYS 168 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 3haiA1 LEU 169 H -0.03 0.58 -0.22 -0.55 8.37 8.15 3haiA1 LEU 169 HA -0.02 0.06 0.51 -0.75 4.35 4.14 3haiA1 LEU 169 HB2 -0.02 -0.00 -0.01 -0.04 1.64 1.56 3haiA1 LEU 169 HB3 -0.02 0.02 0.02 -0.04 1.64 1.61 3haiA1 LEU 169 HG -0.02 0.02 -0.31 -0.04 1.64 1.30 3haiA1 LEU 169 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.86 3haiA1 LEU 169 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 3haiA1 ALA 170 H -0.02 0.36 -0.35 -0.55 8.40 7.84 3haiA1 ALA 170 HA -0.01 0.06 0.50 -0.75 4.34 4.14 3haiA1 ALA 170 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3haiA1 MET 171 H -0.02 0.48 -0.07 -0.55 8.47 8.32 3haiA1 MET 171 HA -0.01 0.06 0.49 -0.75 4.52 4.30 3haiA1 MET 171 HB2 -0.02 0.03 0.23 -0.04 2.15 2.35 3haiA1 MET 171 HB3 -0.01 -0.02 0.05 -0.04 2.03 2.00 3haiA1 MET 171 HG2 -0.01 -0.04 0.08 -0.04 2.63 2.61 3haiA1 MET 171 HG3 -0.02 0.33 0.14 -0.04 2.56 2.97 3haiA1 MET 171 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.05 3haiA1 THR 172 H -0.02 0.56 -0.10 -0.55 8.28 8.17 3haiA1 THR 172 HA -0.01 0.01 0.41 -0.75 4.39 4.04 3haiA1 THR 172 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 3haiA1 THR 172 HG23 -0.02 0.00 0.08 -0.04 1.22 1.25 3haiA1 ARG 173 H -0.01 0.24 -0.79 -0.55 8.46 7.34 3haiA1 ARG 173 HA -0.01 0.13 0.91 -0.75 4.34 4.61 3haiA1 ARG 173 HB2 -0.01 0.10 0.17 -0.04 1.90 2.12 3haiA1 ARG 173 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.72 3haiA1 ARG 173 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 3haiA1 ARG 173 HG3 -0.01 0.10 -0.04 -0.04 1.67 1.68 3haiA1 ARG 173 HD2 -0.01 0.05 -0.08 -0.04 3.22 3.14 3haiA1 ARG 173 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.11 3haiA1 GLU 174 H -0.01 0.60 0.13 -0.55 8.60 8.77 3haiA1 GLU 174 HA -0.01 0.02 0.64 -0.75 4.29 4.19 3haiA1 GLU 174 HB2 -0.01 0.07 0.10 -0.04 2.09 2.21 3haiA1 GLU 174 HB3 -0.01 0.12 0.31 -0.04 1.99 2.37 3haiA1 GLU 174 HG2 -0.01 -0.00 -0.24 -0.04 2.34 2.05 3haiA1 GLU 174 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.24 3haiA1 MET 175 H -0.01 0.27 -0.19 -0.55 8.47 7.99 3haiA1 MET 175 HA -0.01 0.11 0.47 -0.75 4.52 4.34 3haiA1 MET 175 HB2 -0.01 0.16 0.04 -0.04 2.15 2.30 3haiA1 MET 175 HB3 -0.01 0.02 -0.01 -0.04 2.03 1.99 3haiA1 MET 175 HG2 -0.01 -0.01 -0.03 -0.04 2.63 2.54 3haiA1 MET 175 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.51 3haiA1 MET 175 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 3haiA1 ASN 176 H -0.01 0.36 -0.26 -0.55 8.53 8.08 3haiA1 ASN 176 HA -0.01 0.05 0.54 -0.75 4.76 4.59 3haiA1 ASN 176 HB2 -0.01 0.06 0.20 -0.04 2.88 3.09 3haiA1 ASN 176 HB3 -0.01 -0.05 0.09 -0.04 2.79 2.79 3haiA1 ASN 176 HD21 -0.01 -0.08 0.05 -0.04 7.03 6.95 3haiA1 ASN 176 HD22 -0.01 -0.05 0.06 -0.04 7.74 7.70 3haiA1 SER 177 H -0.01 0.14 -0.89 -0.55 8.46 7.15 3haiA1 SER 177 HA -0.00 0.14 0.72 -0.75 4.49 4.58 3haiA1 SER 177 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 3haiA1 SER 177 HB3 -0.01 0.15 0.07 -0.04 3.93 4.10 3haiA1 LYS 178 H -0.00 0.24 -0.23 -0.55 8.42 7.86 3haiA1 LYS 178 HA -0.00 0.04 0.22 -0.75 4.32 3.82 3haiA1 LYS 178 HB2 -0.00 0.13 0.17 -0.04 1.87 2.12 3haiA1 LYS 178 HB3 -0.00 -0.06 0.04 -0.04 1.79 1.73 3haiA1 LYS 178 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.41 3haiA1 LYS 178 HG3 -0.00 0.35 0.13 -0.04 1.46 1.90 3haiA1 LYS 178 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 3haiA1 LYS 178 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 3haiA1 LYS 178 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 3haiA1 LYS 178 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 3haiA1 THR 179 H -0.00 0.15 -0.65 -0.55 8.28 7.23 3haiA1 THR 179 HA -0.00 0.14 0.72 -0.75 4.39 4.50 3haiA1 THR 179 HB -0.00 -0.03 0.14 -0.04 4.32 4.39 3haiA1 THR 179 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.09 3haiA1 GLU 180 H -0.00 0.63 -0.40 -0.55 8.60 8.28 3haiA1 GLU 180 HA -0.00 0.12 0.78 -0.75 4.29 4.43 3haiA1 GLU 180 HB2 -0.00 0.03 0.11 -0.04 2.09 2.19 3haiA1 GLU 180 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 3haiA1 GLU 180 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.25 3haiA1 GLU 180 HG3 -0.00 0.01 0.06 -0.04 2.34 2.37 3haiA1 GLN 181 H -0.00 0.26 -0.03 -0.55 8.47 8.16 3haiA1 GLN 181 HA -0.00 -0.02 0.46 -0.75 4.36 4.04 3haiA1 GLN 181 HB2 -0.00 0.08 -0.07 -0.04 2.15 2.11 3haiA1 GLN 181 HB3 -0.00 0.01 -0.05 -0.04 2.02 1.94 3haiA1 GLN 181 HG2 -0.00 -0.01 -0.21 -0.04 2.40 2.14 3haiA1 GLN 181 HG3 -0.00 -0.08 -0.00 -0.04 2.39 2.26 3haiA1 GLN 181 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 3haiA1 GLN 181 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 3haiA1 SER 182 H -0.00 0.02 0.11 -0.55 8.46 8.04 3haiA1 SER 182 HA -0.00 0.04 0.37 -0.75 4.49 4.14 3haiA1 SER 182 HB2 -0.00 0.04 0.07 -0.04 3.95 4.02 3haiA1 SER 182 HB3 -0.00 -0.08 0.13 -0.04 3.93 3.94 3haiA1 VAL 183 H -0.00 0.47 0.20 -0.55 8.24 8.35 3haiA1 VAL 183 HA -0.00 0.02 0.35 -0.75 4.13 3.74 3haiA1 VAL 183 HB -0.00 -0.00 -0.02 -0.04 2.12 2.05 3haiA1 VAL 183 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.81 3haiA1 VAL 183 HG23 -0.00 -0.03 0.13 -0.04 0.95 1.01 3haiA1 THR 184 H -0.00 0.17 0.19 -0.55 8.28 8.08 3haiA1 THR 184 HA -0.00 0.11 0.38 -0.75 4.39 4.12 3haiA1 THR 184 HB -0.00 0.11 0.14 -0.04 4.32 4.52 3haiA1 THR 184 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.11 3haiA1 PRO 185 HA -0.00 0.18 0.56 -0.51 4.44 4.67 3haiA1 PRO 185 HB2 -0.00 0.07 -0.01 -0.04 2.28 2.30 3haiA1 PRO 185 HB3 -0.00 0.11 0.12 -0.04 2.02 2.21 3haiA1 PRO 185 HG2 -0.00 -0.08 0.16 -0.04 2.03 2.08 3haiA1 PRO 185 HG3 -0.00 0.13 0.11 -0.04 2.03 2.23 3haiA1 PRO 185 HD2 -0.00 0.08 0.27 -0.04 3.68 3.99 3haiA1 PRO 185 HD3 -0.00 0.21 0.16 -0.04 3.65 3.98 3haiA1 GLU 186 H -0.00 0.15 -0.04 -0.55 8.60 8.16 3haiA1 GLU 186 HA -0.00 0.15 0.53 -0.75 4.29 4.21 3haiA1 GLU 186 HB2 -0.00 -0.03 0.14 -0.04 2.09 2.15 3haiA1 GLU 186 HB3 -0.00 0.06 0.00 -0.04 1.99 2.01 3haiA1 GLU 186 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 3haiA1 GLU 186 HG3 -0.00 0.05 0.05 -0.04 2.34 2.39 3haiA1 GLN 187 H -0.00 0.07 -0.11 -0.55 8.47 7.88 3haiA1 GLN 187 HA -0.00 0.06 0.48 -0.75 4.36 4.15 3haiA1 GLN 187 HB2 -0.00 -0.12 0.17 -0.04 2.15 2.16 3haiA1 GLN 187 HB3 -0.00 0.12 0.09 -0.04 2.02 2.19 3haiA1 GLN 187 HG2 -0.00 0.04 0.06 -0.04 2.40 2.45 3haiA1 GLN 187 HG3 -0.00 -0.09 0.04 -0.04 2.39 2.30 3haiA1 GLN 187 HE21 -0.00 0.05 -0.02 -0.04 6.97 6.96 3haiA1 GLN 187 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 3haiA1 GLN 188 H -0.00 0.18 -0.57 -0.55 8.47 7.53 3haiA1 GLN 188 HA -0.00 0.12 0.60 -0.75 4.36 4.32 3haiA1 GLN 188 HB2 -0.00 -0.01 0.22 -0.04 2.15 2.32 3haiA1 GLN 188 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.97 3haiA1 GLN 188 HG2 -0.00 0.03 -0.03 -0.04 2.40 2.36 3haiA1 GLN 188 HG3 -0.00 0.01 -0.06 -0.04 2.39 2.30 3haiA1 GLN 188 HE21 -0.00 -0.02 -0.09 -0.04 6.97 6.81 3haiA1 GLN 188 HE22 -0.00 0.14 -0.13 -0.04 7.69 7.66 3haiA1 LYS 189 H -0.00 0.33 -0.13 -0.55 8.42 8.06 3haiA1 LYS 189 HA -0.00 0.13 0.75 -0.75 4.32 4.45 3haiA1 LYS 189 HB2 -0.00 0.10 0.17 -0.04 1.87 2.10 3haiA1 LYS 189 HB3 -0.00 0.03 0.15 -0.04 1.79 1.92 3haiA1 LYS 189 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 3haiA1 LYS 189 HG3 -0.00 -0.04 0.00 -0.04 1.46 1.38 3haiA1 LYS 189 HD2 -0.00 0.03 0.14 -0.04 1.69 1.82 3haiA1 LYS 189 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 3haiA1 LYS 189 HE2 -0.00 -0.05 0.00 -0.04 2.99 2.90 3haiA1 LYS 189 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 3haiA1 LYS 190 H -0.00 0.50 0.01 -0.55 8.42 8.37 3haiA1 LYS 190 HA -0.00 0.04 0.47 -0.75 4.32 4.07 3haiA1 LYS 190 HB2 -0.00 0.07 0.16 -0.04 1.87 2.06 3haiA1 LYS 190 HB3 -0.00 0.10 0.15 -0.04 1.79 2.00 3haiA1 LYS 190 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.40 3haiA1 LYS 190 HG3 -0.00 -0.06 0.09 -0.04 1.46 1.44 3haiA1 LYS 190 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 3haiA1 LYS 190 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 3haiA1 LYS 190 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 3haiA1 LYS 190 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 3haiA1 LEU 191 H -0.00 0.49 -0.15 -0.55 8.37 8.16 3haiA1 LEU 191 HA -0.00 -0.00 0.41 -0.75 4.35 3.99 3haiA1 LEU 191 HB2 -0.00 0.11 0.11 -0.04 1.64 1.81 3haiA1 LEU 191 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.63 3haiA1 LEU 191 HG -0.00 0.10 0.12 -0.04 1.64 1.81 3haiA1 LEU 191 HD13 -0.01 0.03 -0.08 -0.04 0.93 0.83 3haiA1 LEU 191 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 3haiA1 GLN 192 H -0.00 0.15 -0.97 -0.55 8.47 7.10 3haiA1 GLN 192 HA -0.00 0.07 0.65 -0.75 4.36 4.32 3haiA1 GLN 192 HB2 -0.00 0.25 0.24 -0.04 2.15 2.60 3haiA1 GLN 192 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 3haiA1 GLN 192 HG2 -0.00 -0.01 0.08 -0.04 2.40 2.42 3haiA1 GLN 192 HG3 -0.00 0.02 0.06 -0.04 2.39 2.43 3haiA1 GLN 192 HE21 -0.00 -0.03 0.04 -0.04 6.97 6.94 3haiA1 GLN 192 HE22 -0.00 -0.05 0.21 -0.04 7.69 7.80 3haiA1 ASP 193 H -0.00 0.46 0.03 -0.55 8.40 8.34 3haiA1 ASP 193 HA -0.00 0.03 0.58 -0.75 4.63 4.48 3haiA1 ASP 193 HB2 -0.00 0.16 0.33 -0.04 2.71 3.15 3haiA1 ASP 193 HB3 -0.00 -0.06 0.03 -0.04 2.70 2.63 3haiA1 LYS 194 H -0.00 0.61 0.09 -0.55 8.42 8.56 3haiA1 LYS 194 HA -0.00 -0.01 0.36 -0.75 4.32 3.92 3haiA1 LYS 194 HB2 -0.01 0.08 0.11 -0.04 1.87 2.01 3haiA1 LYS 194 HB3 -0.01 0.00 0.01 -0.04 1.79 1.75 3haiA1 LYS 194 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.43 3haiA1 LYS 194 HG3 -0.00 0.05 0.07 -0.04 1.46 1.53 3haiA1 LYS 194 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 3haiA1 LYS 194 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 3haiA1 LYS 194 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 3haiA1 LYS 194 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3haiA1 VAL 195 H -0.01 0.33 -0.50 -0.55 8.24 7.51 3haiA1 VAL 195 HA -0.01 0.00 0.30 -0.75 4.13 3.68 3haiA1 VAL 195 HB -0.01 0.11 0.14 -0.04 2.12 2.33 3haiA1 VAL 195 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 3haiA1 VAL 195 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 3haiA1 ASP 196 H -0.00 0.52 -0.14 -0.55 8.40 8.23 3haiA1 ASP 196 HA -0.00 0.02 0.53 -0.75 4.63 4.42 3haiA1 ASP 196 HB2 -0.00 0.03 0.17 -0.04 2.71 2.87 3haiA1 ASP 196 HB3 -0.00 0.11 0.25 -0.04 2.70 3.03 3haiA1 LYS 197 H -0.00 0.73 -0.07 -0.55 8.42 8.53 3haiA1 LYS 197 HA 0.00 0.00 0.39 -0.75 4.32 3.96 3haiA1 LYS 197 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.88 3haiA1 LYS 197 HB3 -0.00 0.13 0.12 -0.04 1.79 2.00 3haiA1 LYS 197 HG2 0.00 -0.01 -0.16 -0.04 1.46 1.25 3haiA1 LYS 197 HG3 0.00 -0.06 0.05 -0.04 1.46 1.42 3haiA1 LYS 197 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 3haiA1 LYS 197 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 3haiA1 LYS 197 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3haiA1 LYS 197 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3haiA1 CYS 198 H -0.00 0.64 -0.12 -0.55 8.50 8.47 3haiA1 CYS 198 HA -0.00 -0.03 0.52 -0.75 4.58 4.32 3haiA1 CYS 198 HB2 -0.01 0.12 0.17 -0.04 2.97 3.21 3haiA1 CYS 198 HB3 -0.01 -0.07 0.00 -0.04 2.97 2.84 3haiA1 LYS 199 H -0.00 0.51 -0.20 -0.55 8.42 8.18 3haiA1 LYS 199 HA 0.00 0.01 0.51 -0.75 4.32 4.09 3haiA1 LYS 199 HB2 -0.00 0.12 0.18 -0.04 1.87 2.13 3haiA1 LYS 199 HB3 0.00 0.08 0.10 -0.04 1.79 1.94 3haiA1 LYS 199 HG2 0.01 -0.07 0.15 -0.04 1.46 1.51 3haiA1 LYS 199 HG3 0.00 -0.01 0.07 -0.04 1.46 1.47 3haiA1 LYS 199 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 3haiA1 LYS 199 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3haiA1 LYS 199 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 3haiA1 LYS 199 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 3haiA1 GLN 200 H 0.01 0.31 -0.53 -0.55 8.47 7.71 3haiA1 GLN 200 HA 0.01 0.07 0.61 -0.75 4.36 4.29 3haiA1 GLN 200 HB2 0.01 0.23 0.22 -0.04 2.15 2.57 3haiA1 GLN 200 HB3 0.01 -0.07 -0.00 -0.04 2.02 1.91 3haiA1 GLN 200 HG2 0.01 -0.04 0.03 -0.04 2.40 2.35 3haiA1 GLN 200 HG3 0.01 0.17 0.03 -0.04 2.39 2.55 3haiA1 GLN 200 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 3haiA1 GLN 200 HE22 0.00 0.00 -0.02 -0.04 7.69 7.64 3haiA1 ASP 201 H 0.01 0.45 0.03 -0.55 8.40 8.35 3haiA1 ASP 201 HA 0.02 0.00 0.46 -0.75 4.63 4.36 3haiA1 ASP 201 HB2 0.01 0.14 0.22 -0.04 2.71 3.05 3haiA1 ASP 201 HB3 0.02 -0.05 0.01 -0.04 2.70 2.63 3haiA1 VAL 202 H 0.02 0.56 -0.07 -0.55 8.24 8.21 3haiA1 VAL 202 HA 0.10 -0.01 0.41 -0.75 4.13 3.87 3haiA1 VAL 202 HB 0.03 0.13 0.08 -0.04 2.12 2.32 3haiA1 VAL 202 HG13 0.12 -0.00 -0.18 -0.04 0.97 0.87 3haiA1 VAL 202 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.80 3haiA1 GLN 203 H 0.04 0.41 -0.33 -0.55 8.47 8.05 3haiA1 GLN 203 HA 0.04 0.01 0.36 -0.75 4.36 4.02 3haiA1 GLN 203 HB2 0.02 0.14 0.17 -0.04 2.15 2.43 3haiA1 GLN 203 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 3haiA1 GLN 203 HG2 0.03 0.25 0.14 -0.04 2.40 2.79 3haiA1 GLN 203 HG3 0.02 -0.03 0.06 -0.04 2.39 2.39 3haiA1 GLN 203 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 3haiA1 GLN 203 HE22 0.03 0.04 0.01 -0.04 7.69 7.73 3haiA1 LYS 204 H 0.04 0.51 -0.15 -0.55 8.42 8.26 3haiA1 LYS 204 HA 0.02 0.04 0.54 -0.75 4.32 4.17 3haiA1 LYS 204 HB2 0.02 0.10 0.12 -0.04 1.87 2.07 3haiA1 LYS 204 HB3 0.03 0.01 0.18 -0.04 1.79 1.96 3haiA1 LYS 204 HG2 0.02 -0.06 -0.06 -0.04 1.46 1.32 3haiA1 LYS 204 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 3haiA1 LYS 204 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 3haiA1 LYS 204 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 3haiA1 LYS 204 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3haiA1 LYS 204 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 3haiA1 THR 205 H 0.07 0.96 0.12 -0.55 8.28 8.89 3haiA1 THR 205 HA 0.06 -0.01 0.53 -0.75 4.39 4.22 3haiA1 THR 205 HB 0.14 -0.14 -0.09 -0.04 4.32 4.19 3haiA1 THR 205 HG23 0.06 0.02 -0.03 -0.04 1.22 1.23 3haiA1 GLN 206 H 0.09 0.72 -0.11 -0.55 8.47 8.62 3haiA1 GLN 206 HA -0.42 0.01 0.58 -0.75 4.36 3.78 3haiA1 GLN 206 HB2 -0.24 -0.03 0.11 -0.04 2.15 1.94 3haiA1 GLN 206 HB3 -0.02 0.10 0.13 -0.04 2.02 2.19 3haiA1 GLN 206 HG2 -0.11 0.02 -0.20 -0.04 2.40 2.06 3haiA1 GLN 206 HG3 -0.40 -0.06 0.08 -0.04 2.39 1.97 3haiA1 GLN 206 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 3haiA1 GLN 206 HE22 -0.07 -0.01 -0.01 -0.04 7.69 7.55 3haiA1 GLU 207 H 0.00 0.32 -0.47 -0.55 8.60 7.91 3haiA1 GLU 207 HA -0.02 0.05 0.58 -0.75 4.29 4.15 3haiA1 GLU 207 HB2 -0.00 0.19 0.22 -0.04 2.09 2.46 3haiA1 GLU 207 HB3 0.00 0.10 0.28 -0.04 1.99 2.34 3haiA1 GLU 207 HG2 -0.01 -0.05 -0.13 -0.04 2.34 2.12 3haiA1 GLU 207 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 3haiA1 LYS 208 H 0.02 0.60 0.11 -0.55 8.42 8.60 3haiA1 LYS 208 HA -0.01 -0.01 0.42 -0.75 4.32 3.98 3haiA1 LYS 208 HB2 0.01 0.00 0.16 -0.04 1.87 2.01 3haiA1 LYS 208 HB3 0.04 0.08 0.29 -0.04 1.79 2.15 3haiA1 LYS 208 HG2 0.04 0.04 0.02 -0.04 1.46 1.52 3haiA1 LYS 208 HG3 -0.00 -0.08 -0.17 -0.04 1.46 1.17 3haiA1 LYS 208 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 3haiA1 LYS 208 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3haiA1 LYS 208 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 3haiA1 LYS 208 HE3 -0.00 0.02 0.04 -0.04 2.99 3.00 3haiA1 TYR 209 H 0.11 0.63 0.02 -0.55 8.29 8.50 3haiA1 TYR 209 HA -0.07 -0.06 0.41 -0.75 4.56 4.09 3haiA1 TYR 209 HB2 -0.04 0.41 0.29 -0.04 3.06 3.68 3haiA1 TYR 209 HB3 -0.17 0.03 0.20 -0.04 2.98 3.00 3haiA1 TYR 209 HD2 -0.11 0.05 -0.30 -0.04 7.15 6.74 3haiA1 TYR 209 HE2 -0.07 -0.02 -0.03 -0.04 6.85 6.69 3haiA1 GLU 210 H 0.06 0.45 -0.43 -0.55 8.60 8.14 3haiA1 GLU 210 HA -0.06 -0.04 0.40 -0.75 4.29 3.84 3haiA1 GLU 210 HB2 -0.01 0.18 0.26 -0.04 2.09 2.48 3haiA1 GLU 210 HB3 -0.02 -0.11 0.09 -0.04 1.99 1.91 3haiA1 GLU 210 HG2 0.03 -0.11 0.08 -0.04 2.34 2.30 3haiA1 GLU 210 HG3 0.06 0.04 0.14 -0.04 2.34 2.54 3haiA1 LYS 211 H -0.04 0.59 -0.19 -0.55 8.42 8.21 3haiA1 LYS 211 HA -0.05 0.03 0.65 -0.75 4.32 4.19 3haiA1 LYS 211 HB2 -0.03 0.02 0.08 -0.04 1.87 1.90 3haiA1 LYS 211 HB3 -0.04 0.08 0.22 -0.04 1.79 2.00 3haiA1 LYS 211 HG2 -0.05 -0.03 -0.16 -0.04 1.46 1.17 3haiA1 LYS 211 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.40 3haiA1 LYS 211 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 3haiA1 LYS 211 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 3haiA1 LYS 211 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3haiA1 LYS 211 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 3haiA1 VAL 212 H -0.10 0.69 0.15 -0.55 8.24 8.43 3haiA1 VAL 212 HA -0.12 -0.00 0.47 -0.75 4.13 3.72 3haiA1 VAL 212 HB -0.18 0.10 0.06 -0.04 2.12 2.06 3haiA1 VAL 212 HG13 -0.18 -0.03 -0.12 -0.04 0.97 0.60 3haiA1 VAL 212 HG23 -0.08 0.01 0.01 -0.04 0.95 0.86 3haiA1 LEU 213 H -0.21 0.26 -0.72 -0.55 8.37 7.16 3haiA1 LEU 213 HA -0.27 0.06 0.56 -0.75 4.35 3.94 3haiA1 LEU 213 HB2 -0.50 0.02 0.06 -0.04 1.64 1.18 3haiA1 LEU 213 HB3 -0.22 0.11 0.21 -0.04 1.64 1.70 3haiA1 LEU 213 HG -0.10 0.01 -0.12 -0.04 1.64 1.38 3haiA1 LEU 213 HD13 -0.13 -0.04 -0.06 -0.04 0.93 0.66 3haiA1 LEU 213 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 3haiA1 GLU 214 H -0.10 0.54 0.10 -0.55 8.60 8.60 3haiA1 GLU 214 HA -0.06 0.01 0.33 -0.75 4.29 3.81 3haiA1 GLU 214 HB2 -0.05 0.09 0.20 -0.04 2.09 2.28 3haiA1 GLU 214 HB3 -0.05 0.04 0.07 -0.04 1.99 2.01 3haiA1 GLU 214 HG2 -0.03 -0.03 0.11 -0.04 2.34 2.35 3haiA1 GLU 214 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.33 3haiA1 ASP 215 H -0.10 0.34 -0.48 -0.55 8.40 7.62 3haiA1 ASP 215 HA -0.05 0.12 0.73 -0.75 4.63 4.67 3haiA1 ASP 215 HB2 -0.05 -0.04 0.09 -0.04 2.71 2.67 3haiA1 ASP 215 HB3 -0.06 0.10 0.07 -0.04 2.70 2.77 3haiA1 VAL 216 H -0.14 0.40 -0.16 -0.55 8.24 7.78 3haiA1 VAL 216 HA -0.18 0.02 0.62 -0.75 4.13 3.83 3haiA1 VAL 216 HB -0.23 0.25 0.32 -0.04 2.12 2.41 3haiA1 VAL 216 HG13 -0.31 -0.03 -0.17 -0.04 0.97 0.42 3haiA1 VAL 216 HG23 -0.42 -0.02 0.10 -0.04 0.95 0.57 3haiA1 GLY 217 H -0.08 0.51 -0.09 -0.55 8.43 8.23 3haiA1 GLY 217 HA2 0.01 0.02 0.48 -0.51 4.01 4.01 3haiA1 GLY 217 HA3 -0.03 0.04 0.29 -0.51 4.01 3.80 3haiA1 LYS 218 H -0.02 0.15 -1.13 -0.55 8.42 6.86 3haiA1 LYS 218 HA 0.01 0.13 0.81 -0.75 4.32 4.52 3haiA1 LYS 218 HB2 -0.02 0.11 0.15 -0.04 1.87 2.07 3haiA1 LYS 218 HB3 -0.01 0.25 0.23 -0.04 1.79 2.21 3haiA1 LYS 218 HG2 0.01 -0.04 -0.16 -0.04 1.46 1.23 3haiA1 LYS 218 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 3haiA1 LYS 218 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 3haiA1 LYS 218 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 3haiA1 LYS 218 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3haiA1 LYS 218 HE3 0.00 -0.01 0.01 -0.04 2.99 2.94 3haiA1 THR 219 H 0.03 0.40 0.04 -0.55 8.28 8.20 3haiA1 THR 219 HA 0.08 0.09 0.65 -0.75 4.39 4.46 3haiA1 THR 219 HB 0.13 -0.05 0.16 -0.04 4.32 4.51 3haiA1 THR 219 HG23 0.02 0.05 0.03 -0.04 1.22 1.28 3haiA1 THR 220 H 0.09 0.23 -0.88 -0.55 8.28 7.16 3haiA1 THR 220 HA 0.28 0.11 0.54 -0.75 4.39 4.56 3haiA1 THR 220 HB -0.00 -0.07 0.01 -0.04 4.32 4.22 3haiA1 THR 220 HG23 0.22 0.08 0.05 -0.04 1.22 1.52 3haiA1 PRO 221 HA -0.06 0.04 0.33 -0.51 4.44 4.24 3haiA1 PRO 221 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 3haiA1 PRO 221 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 3haiA1 PRO 221 HG2 0.00 0.10 0.09 -0.04 2.03 2.18 3haiA1 PRO 221 HG3 -0.01 0.04 0.10 -0.04 2.03 2.11 3haiA1 PRO 221 HD2 0.03 0.25 0.06 -0.04 3.68 3.98 3haiA1 PRO 221 HD3 0.02 0.17 0.13 -0.04 3.65 3.92 3haiA1 GLN 222 H 0.06 0.16 -0.62 -0.55 8.47 7.53 3haiA1 GLN 222 HA 0.05 0.06 0.47 -0.75 4.36 4.18 3haiA1 GLN 222 HB2 0.06 0.02 0.03 -0.04 2.15 2.21 3haiA1 GLN 222 HB3 0.11 0.10 -0.04 -0.04 2.02 2.15 3haiA1 GLN 222 HG2 0.06 0.01 0.00 -0.04 2.40 2.44 3haiA1 GLN 222 HG3 0.08 0.01 0.02 -0.04 2.39 2.46 3haiA1 GLN 222 HE21 0.03 -0.00 0.00 -0.04 6.97 6.96 3haiA1 GLN 222 HE22 0.04 0.01 0.02 -0.04 7.69 7.73 3haiA1 TYR 223 H 0.17 0.49 -0.08 -0.55 8.29 8.33 3haiA1 TYR 223 HA 0.03 0.14 0.80 -0.75 4.56 4.78 3haiA1 TYR 223 HB2 0.14 0.03 0.22 -0.04 3.06 3.41 3haiA1 TYR 223 HB3 -0.25 0.06 0.27 -0.04 2.98 3.01 3haiA1 TYR 223 HD2 -0.78 0.09 0.11 -0.04 7.15 6.53 3haiA1 TYR 223 HE2 -0.46 -0.01 0.01 -0.04 6.85 6.35 3haiA1 MET 224 H -0.09 0.88 0.11 -0.55 8.47 8.83 3haiA1 MET 224 HA -0.45 0.00 0.34 -0.75 4.52 3.66 3haiA1 MET 224 HB2 -0.16 -0.01 0.15 -0.04 2.15 2.09 3haiA1 MET 224 HB3 -0.11 -0.01 -0.02 -0.04 2.03 1.85 3haiA1 MET 224 HG2 -1.35 -0.04 0.04 -0.04 2.63 1.24 3haiA1 MET 224 HG3 -0.56 0.02 -0.06 -0.04 2.56 1.92 3haiA1 MET 224 HE3 -0.40 -0.00 -0.02 -0.04 2.10 1.64 3haiA1 GLU 225 H 0.02 0.52 -0.27 -0.55 8.60 8.32 3haiA1 GLU 225 HA 0.09 0.06 0.65 -0.75 4.29 4.33 3haiA1 GLU 225 HB2 0.03 0.23 0.14 -0.04 2.09 2.45 3haiA1 GLU 225 HB3 0.04 -0.03 0.04 -0.04 1.99 2.01 3haiA1 GLU 225 HG2 0.03 -0.00 0.01 -0.04 2.34 2.34 3haiA1 GLU 225 HG3 0.06 -0.04 0.02 -0.04 2.34 2.34 3haiA1 ASN 226 H 0.04 0.31 -0.36 -0.55 8.53 7.98 3haiA1 ASN 226 HA 0.04 0.05 0.76 -0.75 4.76 4.86 3haiA1 ASN 226 HB2 0.07 0.19 0.26 -0.04 2.88 3.35 3haiA1 ASN 226 HB3 0.10 0.11 0.24 -0.04 2.79 3.19 3haiA1 ASN 226 HD21 0.03 -0.04 0.08 -0.04 7.03 7.06 3haiA1 ASN 226 HD22 0.04 -0.01 0.09 -0.04 7.74 7.81 3haiA1 MET 227 H 0.02 0.28 -0.36 -0.55 8.47 7.87 3haiA1 MET 227 HA 0.07 0.14 0.79 -0.75 4.52 4.76 3haiA1 MET 227 HB2 -0.23 0.32 0.11 -0.04 2.15 2.31 3haiA1 MET 227 HB3 -0.13 -0.03 0.03 -0.04 2.03 1.86 3haiA1 MET 227 HG2 -0.66 0.01 -0.03 -0.04 2.63 1.91 3haiA1 MET 227 HG3 0.02 -0.11 -0.01 -0.04 2.56 2.42 3haiA1 MET 227 HE3 0.21 0.01 0.01 -0.04 2.10 2.29 3haiA1 GLU 228 H 0.11 0.32 -0.04 -0.55 8.60 8.45 3haiA1 GLU 228 HA 0.18 0.00 0.34 -0.75 4.29 4.06 3haiA1 GLU 228 HB2 0.13 0.12 0.19 -0.04 2.09 2.49 3haiA1 GLU 228 HB3 0.13 -0.02 0.04 -0.04 1.99 2.10 3haiA1 GLU 228 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 3haiA1 GLU 228 HG3 0.20 0.15 0.10 -0.04 2.34 2.74 3haiA1 GLN 229 H 0.06 0.23 -0.56 -0.55 8.47 7.66 3haiA1 GLN 229 HA 0.03 0.07 0.64 -0.75 4.36 4.35 3haiA1 GLN 229 HB2 0.00 0.10 0.07 -0.04 2.15 2.29 3haiA1 GLN 229 HB3 -0.03 0.00 -0.01 -0.04 2.02 1.95 3haiA1 GLN 229 HG2 0.02 0.07 0.08 -0.04 2.40 2.54 3haiA1 GLN 229 HG3 0.01 0.02 0.07 -0.04 2.39 2.44 3haiA1 GLN 229 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 3haiA1 GLN 229 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 3haiA1 VAL 230 H -0.09 0.32 -0.11 -0.55 8.24 7.82 3haiA1 VAL 230 HA -0.21 0.02 0.29 -0.75 4.13 3.47 3haiA1 VAL 230 HB -0.99 0.12 0.00 -0.04 2.12 1.21 3haiA1 VAL 230 HG13 -0.93 -0.01 -0.01 -0.04 0.97 -0.03 3haiA1 VAL 230 HG23 -0.32 0.06 -0.05 -0.04 0.95 0.60 3haiA1 PHE 231 H 0.18 0.22 -0.65 -0.55 8.34 7.54 3haiA1 PHE 231 HA 0.14 0.03 0.33 -0.75 4.62 4.37 3haiA1 PHE 231 HB2 0.12 0.08 0.02 -0.04 3.15 3.34 3haiA1 PHE 231 HB3 0.03 0.11 0.13 -0.04 3.06 3.29 3haiA1 PHE 231 HD2 -0.05 0.03 -0.04 -0.04 7.28 7.18 3haiA1 PHE 231 HE2 -0.19 -0.00 -0.03 -0.04 7.38 7.11 3haiA1 PHE 231 HZ -0.16 0.00 -0.03 -0.04 7.32 7.10 3haiA1 GLU 232 H 0.11 0.58 0.02 -0.55 8.60 8.76 3haiA1 GLU 232 HA -0.14 -0.02 0.49 -0.75 4.29 3.88 3haiA1 GLU 232 HB2 0.04 0.20 0.22 -0.04 2.09 2.50 3haiA1 GLU 232 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.94 3haiA1 GLU 232 HG2 0.06 0.05 0.07 -0.04 2.34 2.48 3haiA1 GLU 232 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 3haiA1 GLN 233 H -0.05 0.46 -0.41 -0.55 8.47 7.92 3haiA1 GLN 233 HA -0.04 0.03 0.50 -0.75 4.36 4.09 3haiA1 GLN 233 HB2 -0.08 0.07 0.06 -0.04 2.15 2.15 3haiA1 GLN 233 HB3 -0.12 0.18 0.07 -0.04 2.02 2.11 3haiA1 GLN 233 HG2 -0.08 -0.04 0.05 -0.04 2.40 2.28 3haiA1 GLN 233 HG3 -0.07 -0.02 0.04 -0.04 2.39 2.30 3haiA1 GLN 233 HE21 -0.09 -0.00 0.00 -0.04 6.97 6.84 3haiA1 GLN 233 HE22 -0.07 -0.01 -0.01 -0.04 7.69 7.55 3haiA1 CYS 234 H -0.10 0.39 -0.37 -0.55 8.50 7.87 3haiA1 CYS 234 HA 0.04 0.08 0.58 -0.75 4.58 4.51 3haiA1 CYS 234 HB2 -0.01 0.15 0.25 -0.04 2.97 3.32 3haiA1 CYS 234 HB3 -0.02 -0.08 0.04 -0.04 2.97 2.87 3haiA1 GLN 235 H -0.21 0.34 -0.04 -0.55 8.47 8.01 3haiA1 GLN 235 HA -0.18 0.11 0.83 -0.75 4.36 4.36 3haiA1 GLN 235 HB2 -0.41 0.08 0.10 -0.04 2.15 1.88 3haiA1 GLN 235 HB3 -0.21 -0.01 0.05 -0.04 2.02 1.82 3haiA1 GLN 235 HG2 -0.40 -0.01 -0.00 -0.04 2.40 1.94 3haiA1 GLN 235 HG3 -1.32 0.03 -0.06 -0.04 2.39 1.00 3haiA1 GLN 235 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 3haiA1 GLN 235 HE22 -0.14 -0.01 -0.01 -0.04 7.69 7.49 3haiA1 GLN 236 H -0.04 0.34 -0.24 -0.55 8.47 7.98 3haiA1 GLN 236 HA 0.00 0.10 0.64 -0.75 4.36 4.35 3haiA1 GLN 236 HB2 -0.01 0.38 0.23 -0.04 2.15 2.71 3haiA1 GLN 236 HB3 0.04 0.06 0.05 -0.04 2.02 2.13 3haiA1 GLN 236 HG2 0.02 0.01 0.02 -0.04 2.40 2.40 3haiA1 GLN 236 HG3 0.04 -0.05 0.06 -0.04 2.39 2.40 3haiA1 GLN 236 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 3haiA1 GLN 236 HE22 0.01 0.01 0.00 -0.04 7.69 7.66 3haiA1 PHE 237 H 0.13 0.20 -0.29 -0.55 8.34 7.83 3haiA1 PHE 237 HA 0.03 0.15 0.59 -0.75 4.62 4.63 3haiA1 PHE 237 HB2 -0.03 0.08 0.10 -0.04 3.15 3.26 3haiA1 PHE 237 HB3 -0.03 0.08 0.08 -0.04 3.06 3.15 3haiA1 PHE 237 HD2 -0.01 -0.00 0.05 -0.04 7.28 7.28 3haiA1 PHE 237 HE2 -0.14 -0.02 0.06 -0.04 7.38 7.24 3haiA1 PHE 237 HZ -0.39 0.23 0.15 -0.04 7.32 7.26 3haiA1 GLU 238 H -0.03 0.12 -0.38 -0.55 8.60 7.77 3haiA1 GLU 238 HA -0.21 0.18 0.89 -0.75 4.29 4.40 3haiA1 GLU 238 HB2 -0.09 0.09 0.10 -0.04 2.09 2.14 3haiA1 GLU 238 HB3 -0.09 0.05 0.14 -0.04 1.99 2.05 3haiA1 GLU 238 HG2 -0.07 0.02 -0.00 -0.04 2.34 2.25 3haiA1 GLU 238 HG3 -0.07 -0.06 -0.12 -0.04 2.34 2.05 3haiA1 GLU 239 H -0.03 0.29 -0.39 -0.55 8.60 7.94 3haiA1 GLU 239 HA -0.02 0.02 0.42 -0.75 4.29 3.96 3haiA1 GLU 239 HB2 -0.02 0.12 0.18 -0.04 2.09 2.33 3haiA1 GLU 239 HB3 0.01 0.13 0.13 -0.04 1.99 2.23 3haiA1 GLU 239 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.23 3haiA1 GLU 239 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 3haiA1 LYS 240 H 0.03 0.06 -0.75 -0.55 8.42 7.20 3haiA1 LYS 240 HA 0.13 0.07 0.31 -0.75 4.32 4.08 3haiA1 LYS 240 HB2 0.20 0.11 0.20 -0.04 1.87 2.34 3haiA1 LYS 240 HB3 0.19 0.09 -0.01 -0.04 1.79 2.01 3haiA1 LYS 240 HG2 0.28 0.02 0.03 -0.04 1.46 1.75 3haiA1 LYS 240 HG3 0.25 -0.04 0.04 -0.04 1.46 1.66 3haiA1 LYS 240 HD2 0.13 0.09 0.03 -0.04 1.69 1.91 3haiA1 LYS 240 HD3 0.12 -0.01 0.01 -0.04 1.68 1.76 3haiA1 LYS 240 HE2 0.14 -0.03 0.09 -0.04 2.99 3.15 3haiA1 LYS 240 HE3 0.09 -0.00 0.00 -0.04 2.99 3.04 3haiA1 ARG 241 H 0.02 0.25 -0.43 -0.55 8.46 7.74 3haiA1 ARG 241 HA 0.13 0.17 1.00 -0.75 4.34 4.88 3haiA1 ARG 241 HB2 -0.32 -0.04 0.06 -0.04 1.90 1.56 3haiA1 ARG 241 HB3 0.21 0.09 0.02 -0.04 1.80 2.08 3haiA1 ARG 241 HG2 -0.08 0.12 0.18 -0.04 1.67 1.85 3haiA1 ARG 241 HG3 -0.10 0.00 -0.01 -0.04 1.67 1.53 3haiA1 ARG 241 HD2 -0.06 0.03 0.03 -0.04 3.22 3.18 3haiA1 ARG 241 HD3 -0.04 0.08 0.09 -0.04 3.22 3.31 3haiA1 LEU 242 H -0.03 0.58 0.09 -0.55 8.37 8.47 3haiA1 LEU 242 HA -0.06 -0.02 0.31 -0.75 4.35 3.82 3haiA1 LEU 242 HB2 -0.03 0.06 0.04 -0.04 1.64 1.67 3haiA1 LEU 242 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.64 3haiA1 LEU 242 HG -0.06 0.11 0.10 -0.04 1.64 1.75 3haiA1 LEU 242 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 3haiA1 LEU 242 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 3haiA1 VAL 243 H 0.04 0.13 -1.07 -0.55 8.24 6.79 3haiA1 VAL 243 HA -0.00 0.11 0.74 -0.75 4.13 4.22 3haiA1 VAL 243 HB 0.05 0.29 0.06 -0.04 2.12 2.48 3haiA1 VAL 243 HG13 0.14 0.01 -0.12 -0.04 0.97 0.96 3haiA1 VAL 243 HG23 0.03 -0.02 -0.00 -0.04 0.95 0.91 3haiA1 PHE 244 H 0.18 0.19 -0.03 -0.55 8.34 8.13 3haiA1 PHE 244 HA -0.05 0.02 0.47 -0.75 4.62 4.30 3haiA1 PHE 244 HB2 0.03 0.12 0.24 -0.04 3.15 3.50 3haiA1 PHE 244 HB3 -0.33 0.01 0.35 -0.04 3.06 3.05 3haiA1 PHE 244 HD2 -0.40 0.01 0.00 -0.04 7.28 6.86 3haiA1 PHE 244 HE2 -0.24 0.01 -0.04 -0.04 7.38 7.07 3haiA1 PHE 244 HZ -0.08 -0.08 -0.39 -0.04 7.32 6.73 3haiA1 LEU 245 H -0.07 0.92 0.03 -0.55 8.37 8.71 3haiA1 LEU 245 HA -0.39 -0.03 0.23 -0.75 4.35 3.41 3haiA1 LEU 245 HB2 -0.13 0.05 -0.05 -0.04 1.64 1.47 3haiA1 LEU 245 HB3 -0.14 0.06 -0.07 -0.04 1.64 1.46 3haiA1 LEU 245 HG -0.18 0.00 -0.03 -0.04 1.64 1.39 3haiA1 LEU 245 HD13 -0.11 0.00 -0.06 -0.04 0.93 0.72 3haiA1 LEU 245 HD23 -0.18 -0.01 -0.01 -0.04 0.89 0.64 3haiA1 LYS 246 H -0.12 0.32 -0.52 -0.55 8.42 7.54 3haiA1 LYS 246 HA -0.12 -0.02 0.30 -0.75 4.32 3.72 3haiA1 LYS 246 HB2 -0.07 0.10 0.14 -0.04 1.87 2.00 3haiA1 LYS 246 HB3 -0.08 0.17 0.07 -0.04 1.79 1.92 3haiA1 LYS 246 HG2 -0.08 -0.04 -0.01 -0.04 1.46 1.29 3haiA1 LYS 246 HG3 -0.07 -0.04 0.05 -0.04 1.46 1.36 3haiA1 LYS 246 HD2 -0.04 0.02 0.03 -0.04 1.69 1.66 3haiA1 LYS 246 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.58 3haiA1 LYS 246 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 3haiA1 LYS 246 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 3haiA1 GLU 247 H -0.24 0.64 -0.32 -0.55 8.60 8.14 3haiA1 GLU 247 HA -0.13 0.06 0.48 -0.75 4.29 3.95 3haiA1 GLU 247 HB2 -0.11 0.10 0.13 -0.04 2.09 2.18 3haiA1 GLU 247 HB3 -0.25 0.02 0.17 -0.04 1.99 1.88 3haiA1 GLU 247 HG2 -0.10 -0.08 -0.02 -0.04 2.34 2.10 3haiA1 GLU 247 HG3 -0.07 -0.00 0.05 -0.04 2.34 2.27 3haiA1 VAL 248 H -0.53 0.50 0.09 -0.55 8.24 7.75 3haiA1 VAL 248 HA -0.28 -0.00 0.59 -0.75 4.13 3.68 3haiA1 VAL 248 HB -0.42 0.11 0.11 -0.04 2.12 1.88 3haiA1 VAL 248 HG13 -0.19 -0.01 -0.02 -0.04 0.97 0.71 3haiA1 VAL 248 HG23 -1.01 0.04 0.02 -0.04 0.95 -0.04 3haiA1 LEU 249 H -0.22 0.65 -0.17 -0.55 8.37 8.08 3haiA1 LEU 249 HA -0.14 -0.00 0.45 -0.75 4.35 3.90 3haiA1 LEU 249 HB2 -0.12 0.13 0.01 -0.04 1.64 1.61 3haiA1 LEU 249 HB3 -0.11 -0.04 0.10 -0.04 1.64 1.55 3haiA1 LEU 249 HG -0.17 0.18 0.05 -0.04 1.64 1.66 3haiA1 LEU 249 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 3haiA1 LEU 249 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 3haiA1 LEU 250 H -0.16 0.33 -0.70 -0.55 8.37 7.30 3haiA1 LEU 250 HA -0.11 0.11 0.94 -0.75 4.35 4.54 3haiA1 LEU 250 HB2 -0.11 0.17 0.26 -0.04 1.64 1.92 3haiA1 LEU 250 HB3 -0.09 -0.08 0.07 -0.04 1.64 1.49 3haiA1 LEU 250 HG -0.09 0.08 -0.05 -0.04 1.64 1.54 3haiA1 LEU 250 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 3haiA1 LEU 250 HD23 -0.07 -0.02 0.06 -0.04 0.89 0.83 3haiA1 ASP 251 H -0.18 0.43 0.18 -0.55 8.40 8.28 3haiA1 ASP 251 HA -0.30 0.05 0.68 -0.75 4.63 4.31 3haiA1 ASP 251 HB2 -0.19 0.04 0.30 -0.04 2.71 2.81 3haiA1 ASP 251 HB3 -0.27 -0.04 0.08 -0.04 2.70 2.43 3haiA1 ILE 252 H -0.19 0.82 0.16 -0.55 8.25 8.49 3haiA1 ILE 252 HA -0.14 0.02 0.37 -0.75 4.18 3.68 3haiA1 ILE 252 HB -0.12 0.03 0.03 -0.04 1.89 1.79 3haiA1 ILE 252 HG12 -0.06 -0.02 0.05 -0.04 1.49 1.42 3haiA1 ILE 252 HG13 -0.12 0.03 0.10 -0.04 1.21 1.18 3haiA1 ILE 252 HG23 -0.06 -0.00 -0.13 -0.04 0.93 0.70 3haiA1 ILE 252 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.64 3haiA1 LYS 253 H -0.15 0.16 -0.74 -0.55 8.42 7.14 3haiA1 LYS 253 HA -0.08 0.04 0.49 -0.75 4.32 4.02 3haiA1 LYS 253 HB2 -0.08 -0.05 0.08 -0.04 1.87 1.78 3haiA1 LYS 253 HB3 -0.10 0.20 0.15 -0.04 1.79 2.00 3haiA1 LYS 253 HG2 -0.07 -0.02 0.00 -0.04 1.46 1.33 3haiA1 LYS 253 HG3 -0.08 0.11 -0.45 -0.04 1.46 1.00 3haiA1 LYS 253 HD2 -0.06 -0.03 -0.12 -0.04 1.69 1.43 3haiA1 LYS 253 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 3haiA1 LYS 253 HE2 -0.04 -0.07 -0.04 -0.04 2.99 2.79 3haiA1 LYS 253 HE3 -0.05 -0.00 -0.03 -0.04 2.99 2.87 3haiA1 ARG 254 H -0.16 0.50 -0.11 -0.55 8.46 8.14 3haiA1 ARG 254 HA -0.06 -0.03 0.44 -0.75 4.34 3.94 3haiA1 ARG 254 HB2 -0.23 0.11 0.34 -0.04 1.90 2.09 3haiA1 ARG 254 HB3 -0.05 -0.04 0.11 -0.04 1.80 1.78 3haiA1 ARG 254 HG2 -0.04 -0.05 0.08 -0.04 1.67 1.62 3haiA1 ARG 254 HG3 -0.08 0.03 0.12 -0.04 1.67 1.70 3haiA1 ARG 254 HD2 -0.04 -0.03 0.06 -0.04 3.22 3.16 3haiA1 ARG 254 HD3 -0.03 -0.05 0.03 -0.04 3.22 3.13 3haiA1 HIS 255 H -0.42 0.43 0.00 -0.55 8.41 7.87 3haiA1 HIS 255 HA -0.04 -0.03 0.22 -0.75 4.63 4.03 3haiA1 HIS 255 HB2 -0.04 0.05 -0.00 -0.04 3.26 3.23 3haiA1 HIS 255 HB3 -0.03 -0.00 0.02 -0.04 3.20 3.14 3haiA1 HIS 255 HD2 -0.03 0.07 -0.14 -0.04 6.97 6.83 3haiA1 HIS 255 HE1 -0.02 -0.03 0.04 -0.04 7.75 7.70 3haiA1 LEU 256 H -0.02 0.32 -0.54 -0.55 8.37 7.58 3haiA1 LEU 256 HA -0.04 -0.03 0.36 -0.75 4.35 3.89 3haiA1 LEU 256 HB2 -0.05 0.27 0.23 -0.04 1.64 2.05 3haiA1 LEU 256 HB3 -0.06 -0.12 0.01 -0.04 1.64 1.43 3haiA1 LEU 256 HG -0.05 -0.09 0.06 -0.04 1.64 1.52 3haiA1 LEU 256 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.89 3haiA1 LEU 256 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 3haiA1 ASN 257 H -0.04 0.79 -0.07 -0.55 8.53 8.67 3haiA1 ASN 257 HA -0.09 -0.01 0.66 -0.75 4.76 4.56 3haiA1 ASN 257 HB2 -0.05 0.08 0.10 -0.04 2.88 2.96 3haiA1 ASN 257 HB3 -0.04 0.12 0.12 -0.04 2.79 2.95 3haiA1 ASN 257 HD21 -0.06 -0.06 0.08 -0.04 7.03 6.95 3haiA1 ASN 257 HD22 -0.08 0.11 0.17 -0.04 7.74 7.90 3haiA1 LEU 258 H -0.15 0.03 0.28 -0.55 8.37 7.98 3haiA1 LEU 258 HA -0.07 0.28 0.99 -0.75 4.35 4.80 3haiA1 LEU 258 HB2 -0.51 -0.02 0.10 -0.04 1.64 1.17 3haiA1 LEU 258 HB3 -0.28 -0.07 0.10 -0.04 1.64 1.35 3haiA1 LEU 258 HG -0.23 0.10 -0.03 -0.04 1.64 1.44 3haiA1 LEU 258 HD13 -0.17 -0.01 -0.01 -0.04 0.93 0.70 3haiA1 LEU 258 HD23 -0.11 0.06 -0.26 -0.04 0.89 0.54 3haiA1 ALA 259 H -0.14 0.06 0.18 -0.55 8.40 7.96 3haiA1 ALA 259 HA -0.01 0.07 0.38 -0.75 4.34 4.02 3haiA1 ALA 259 HB3 -0.04 0.03 0.10 -0.04 1.41 1.45 3haiA1 GLU 260 H -0.03 0.07 -0.55 -0.55 8.60 7.54 3haiA1 GLU 260 HA 0.02 0.16 0.63 -0.75 4.29 4.34 3haiA1 GLU 260 HB2 -0.02 -0.01 -0.02 -0.04 2.09 2.00 3haiA1 GLU 260 HB3 -0.00 0.03 0.13 -0.04 1.99 2.10 3haiA1 GLU 260 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 3haiA1 GLU 260 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 3haiA1 ASN 261 H 0.04 0.73 -0.52 -0.55 8.53 8.23 3haiA1 ASN 261 HA 0.04 0.14 0.92 -0.75 4.76 5.11 3haiA1 ASN 261 HB2 0.03 0.14 0.14 -0.04 2.88 3.15 3haiA1 ASN 261 HB3 0.11 -0.05 0.30 -0.04 2.79 3.11 3haiA1 ASN 261 HD21 0.04 0.01 0.06 -0.04 7.03 7.09 3haiA1 ASN 261 HD22 0.03 0.11 0.12 -0.04 7.74 7.97 3haiA1 SER 262 H 0.04 0.26 0.10 -0.55 8.46 8.31 3haiA1 SER 262 HA 0.07 0.08 0.32 -0.75 4.49 4.21 3haiA1 SER 262 HB2 0.01 -0.00 0.05 -0.04 3.95 3.96 3haiA1 SER 262 HB3 0.02 0.03 0.05 -0.04 3.93 3.99 3haiA1 SER 263 H 0.07 0.07 -0.32 -0.55 8.46 7.73 3haiA1 SER 263 HA 0.07 0.07 0.32 -0.75 4.49 4.19 3haiA1 SER 263 HB2 0.10 0.00 0.04 -0.04 3.95 4.05 3haiA1 SER 263 HB3 0.08 0.05 -0.02 -0.04 3.93 4.00 3haiA1 TYR 264 H 0.23 0.29 -0.15 -0.55 8.29 8.12 3haiA1 TYR 264 HA 0.09 0.06 0.36 -0.75 4.56 4.31 3haiA1 TYR 264 HB2 0.08 0.01 0.15 -0.04 3.06 3.26 3haiA1 TYR 264 HB3 0.09 0.08 0.15 -0.04 2.98 3.26 3haiA1 TYR 264 HD2 0.14 0.02 -0.06 -0.04 7.15 7.21 3haiA1 TYR 264 HE2 0.17 0.02 -0.02 -0.04 6.85 6.97 3haiA1 ILE 265 H 0.27 0.39 -0.01 -0.55 8.25 8.35 3haiA1 ILE 265 HA 0.17 0.01 0.32 -0.75 4.18 3.92 3haiA1 ILE 265 HB 0.19 0.05 0.12 -0.04 1.89 2.20 3haiA1 ILE 265 HG12 0.09 -0.03 -0.04 -0.04 1.49 1.47 3haiA1 ILE 265 HG13 0.11 -0.04 0.09 -0.04 1.21 1.34 3haiA1 ILE 265 HG23 0.12 0.04 -0.02 -0.04 0.93 1.03 3haiA1 ILE 265 HD13 0.07 0.01 0.01 -0.04 0.88 0.93 3haiA1 HIS 266 H 0.17 0.33 -0.61 -0.55 8.41 7.76 3haiA1 HIS 266 HA 0.01 -0.01 0.53 -0.75 4.63 4.40 3haiA1 HIS 266 HB2 0.02 0.04 0.08 -0.04 3.26 3.36 3haiA1 HIS 266 HB3 0.00 0.21 0.13 -0.04 3.20 3.49 3haiA1 HIS 266 HD2 -0.02 0.06 -0.10 -0.04 6.97 6.86 3haiA1 HIS 266 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 3haiA1 VAL 267 H -0.07 0.60 0.00 -0.55 8.24 8.23 3haiA1 VAL 267 HA -0.27 0.02 0.47 -0.75 4.13 3.59 3haiA1 VAL 267 HB -0.45 0.26 0.29 -0.04 2.12 2.18 3haiA1 VAL 267 HG13 -0.91 -0.02 -0.06 -0.04 0.97 -0.05 3haiA1 VAL 267 HG23 -0.12 0.01 0.06 -0.04 0.95 0.86 3haiA1 TYR 268 H -0.14 0.32 -0.25 -0.55 8.29 7.67 3haiA1 TYR 268 HA -0.10 0.04 0.63 -0.75 4.56 4.38 3haiA1 TYR 268 HB2 -0.10 0.10 0.06 -0.04 3.06 3.08 3haiA1 TYR 268 HB3 -0.07 -0.01 0.08 -0.04 2.98 2.94 3haiA1 TYR 268 HD2 -0.25 0.03 -0.02 -0.04 7.15 6.88 3haiA1 TYR 268 HE2 -0.59 -0.01 -0.04 -0.04 6.85 6.18 3haiA1 ARG 269 H -0.04 0.35 -0.07 -0.55 8.46 8.15 3haiA1 ARG 269 HA 0.00 0.06 0.70 -0.75 4.34 4.35 3haiA1 ARG 269 HB2 -0.04 0.05 0.21 -0.04 1.90 2.07 3haiA1 ARG 269 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.75 3haiA1 ARG 269 HG2 0.03 -0.03 0.06 -0.04 1.67 1.69 3haiA1 ARG 269 HG3 0.04 0.12 0.07 -0.04 1.67 1.86 3haiA1 ARG 269 HD2 0.09 -0.01 -0.01 -0.04 3.22 3.26 3haiA1 ARG 269 HD3 0.05 -0.02 0.00 -0.04 3.22 3.21 3haiA1 GLU 270 H -0.28 0.73 -0.10 -0.55 8.60 8.40 3haiA1 GLU 270 HA -0.17 -0.01 0.46 -0.75 4.29 3.81 3haiA1 GLU 270 HB2 -0.36 0.21 0.31 -0.04 2.09 2.21 3haiA1 GLU 270 HB3 -0.21 -0.05 0.05 -0.04 1.99 1.73 3haiA1 GLU 270 HG2 -0.81 -0.07 0.05 -0.04 2.34 1.48 3haiA1 GLU 270 HG3 -0.99 -0.03 -0.02 -0.04 2.34 1.26 3haiA1 LEU 271 H -0.13 0.41 -0.00 -0.55 8.37 8.10 3haiA1 LEU 271 HA -0.05 0.05 0.43 -0.75 4.35 4.02 3haiA1 LEU 271 HB2 -0.10 0.12 0.18 -0.04 1.64 1.79 3haiA1 LEU 271 HB3 0.05 0.03 0.01 -0.04 1.64 1.69 3haiA1 LEU 271 HG -0.03 0.10 0.01 -0.04 1.64 1.68 3haiA1 LEU 271 HD13 0.12 -0.02 -0.02 -0.04 0.93 0.97 3haiA1 LEU 271 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.76 3haiA1 GLU 272 H -0.00 0.42 -0.31 -0.55 8.60 8.16 3haiA1 GLU 272 HA 0.01 0.00 0.43 -0.75 4.29 3.97 3haiA1 GLU 272 HB2 0.02 0.18 0.20 -0.04 2.09 2.44 3haiA1 GLU 272 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 3haiA1 GLU 272 HG2 0.01 -0.06 0.12 -0.04 2.34 2.37 3haiA1 GLU 272 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 3haiA1 GLN 273 H -0.03 0.54 -0.17 -0.55 8.47 8.27 3haiA1 GLN 273 HA -0.01 -0.00 0.50 -0.75 4.36 4.09 3haiA1 GLN 273 HB2 -0.04 0.14 0.17 -0.04 2.15 2.39 3haiA1 GLN 273 HB3 -0.02 -0.04 -0.05 -0.04 2.02 1.88 3haiA1 GLN 273 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.33 3haiA1 GLN 273 HG3 -0.01 0.06 0.04 -0.04 2.39 2.44 3haiA1 GLN 273 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 3haiA1 GLN 273 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 3haiA1 ALA 274 H -0.03 0.53 -0.11 -0.55 8.40 8.25 3haiA1 ALA 274 HA -0.02 -0.02 0.33 -0.75 4.34 3.88 3haiA1 ALA 274 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 3haiA1 ILE 275 H 0.00 0.51 -0.10 -0.55 8.25 8.11 3haiA1 ILE 275 HA 0.01 -0.03 0.36 -0.75 4.18 3.76 3haiA1 ILE 275 HB 0.01 0.05 0.14 -0.04 1.89 2.04 3haiA1 ILE 275 HG12 0.03 -0.07 -0.08 -0.04 1.49 1.34 3haiA1 ILE 275 HG13 0.02 0.02 0.04 -0.04 1.21 1.25 3haiA1 ILE 275 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.72 3haiA1 ILE 275 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.80 3haiA1 ARG 276 H -0.00 0.43 0.03 -0.55 8.46 8.37 3haiA1 ARG 276 HA -0.00 -0.05 0.43 -0.75 4.34 3.96 3haiA1 ARG 276 HB2 -0.00 0.10 0.16 -0.04 1.90 2.12 3haiA1 ARG 276 HB3 -0.00 -0.06 0.06 -0.04 1.80 1.75 3haiA1 ARG 276 HG2 -0.00 -0.07 0.09 -0.04 1.67 1.65 3haiA1 ARG 276 HG3 -0.00 0.13 0.17 -0.04 1.67 1.93 3haiA1 ARG 276 HD2 0.00 0.01 -0.00 -0.04 3.22 3.18 3haiA1 ARG 276 HD3 0.00 -0.04 0.02 -0.04 3.22 3.16 3haiA1 GLY 277 H -0.00 0.52 -0.37 -0.55 8.43 8.03 3haiA1 GLY 277 HA2 0.00 -0.11 0.35 -0.51 4.01 3.74 3haiA1 GLY 277 HA3 -0.00 0.02 0.29 -0.51 4.01 3.80 3haiA1 ALA 278 H -0.00 0.66 -0.18 -0.55 8.40 8.34 3haiA1 ALA 278 HA -0.01 -0.13 0.37 -0.75 4.34 3.82 3haiA1 ALA 278 HB3 -0.01 -0.05 0.07 -0.04 1.41 1.38 3haiA1 ASP 279 H -0.00 0.06 0.09 -0.55 8.40 8.00 3haiA1 ASP 279 HA 0.01 0.18 0.83 -0.75 4.63 4.89 3haiA1 ASP 279 HB2 0.02 0.30 0.00 -0.04 2.71 2.98 3haiA1 ASP 279 HB3 0.03 -0.18 0.15 -0.04 2.70 2.66 3haiA1 ALA 280 H 0.00 0.27 0.09 -0.55 8.40 8.21 3haiA1 ALA 280 HA -0.00 0.08 0.49 -0.75 4.34 4.15 3haiA1 ALA 280 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 3haiA1 GLN 281 H 0.03 0.15 0.01 -0.55 8.47 8.11 3haiA1 GLN 281 HA 0.05 0.07 0.36 -0.75 4.36 4.09 3haiA1 GLN 281 HB2 0.04 -0.09 0.15 -0.04 2.15 2.21 3haiA1 GLN 281 HB3 0.04 0.09 0.05 -0.04 2.02 2.16 3haiA1 GLN 281 HG2 0.02 -0.05 0.14 -0.04 2.40 2.47 3haiA1 GLN 281 HG3 0.02 0.09 0.07 -0.04 2.39 2.53 3haiA1 GLN 281 HE21 0.01 0.04 0.02 -0.04 6.97 7.01 3haiA1 GLN 281 HE22 0.01 0.02 0.05 -0.04 7.69 7.73 3haiA1 GLU 282 H 0.06 0.13 -0.06 -0.55 8.60 8.18 3haiA1 GLU 282 HA 0.10 0.05 0.39 -0.75 4.29 4.08 3haiA1 GLU 282 HB2 0.05 -0.02 0.11 -0.04 2.09 2.19 3haiA1 GLU 282 HB3 0.07 0.05 0.00 -0.04 1.99 2.07 3haiA1 GLU 282 HG2 0.09 0.00 -0.00 -0.04 2.34 2.39 3haiA1 GLU 282 HG3 0.07 0.01 0.06 -0.04 2.34 2.43 3haiA1 ASP 283 H 0.10 0.40 -0.42 -0.55 8.40 7.93 3haiA1 ASP 283 HA 0.29 -0.03 0.60 -0.75 4.63 4.74 3haiA1 ASP 283 HB2 0.07 0.28 0.36 -0.04 2.71 3.37 3haiA1 ASP 283 HB3 0.15 -0.03 0.04 -0.04 2.70 2.82 3haiA1 LEU 284 H 0.14 0.75 0.24 -0.55 8.37 8.95 3haiA1 LEU 284 HA 0.21 -0.02 0.52 -0.75 4.35 4.31 3haiA1 LEU 284 HB2 0.09 0.06 0.23 -0.04 1.64 1.98 3haiA1 LEU 284 HB3 0.09 -0.03 0.04 -0.04 1.64 1.70 3haiA1 LEU 284 HG 0.06 0.06 -0.06 -0.04 1.64 1.67 3haiA1 LEU 284 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 3haiA1 LEU 284 HD23 0.06 -0.01 0.03 -0.04 0.89 0.93 3haiA1 ARG 285 H 0.14 0.59 -0.08 -0.55 8.46 8.56 3haiA1 ARG 285 HA 0.10 -0.03 0.27 -0.75 4.34 3.93 3haiA1 ARG 285 HB2 0.14 0.16 0.06 -0.04 1.90 2.23 3haiA1 ARG 285 HB3 0.09 -0.02 0.02 -0.04 1.80 1.85 3haiA1 ARG 285 HG2 0.07 -0.03 -0.02 -0.04 1.67 1.66 3haiA1 ARG 285 HG3 0.09 -0.01 -0.23 -0.04 1.67 1.48 3haiA1 ARG 285 HD2 0.06 0.02 -0.02 -0.04 3.22 3.24 3haiA1 ARG 285 HD3 0.05 -0.05 -0.06 -0.04 3.22 3.13 3haiA1 TRP 286 H 0.38 0.35 -0.43 -0.55 7.97 7.72 3haiA1 TRP 286 HA 0.06 0.00 0.30 -0.75 4.62 4.23 3haiA1 TRP 286 HB2 0.09 0.00 0.17 -0.04 3.23 3.46 3haiA1 TRP 286 HB3 0.18 0.06 0.29 -0.04 3.23 3.72 3haiA1 TRP 286 HD1 0.04 0.01 0.05 -0.04 7.22 7.27 3haiA1 TRP 286 HE1 0.00 0.03 0.02 -0.04 10.20 10.20 3haiA1 TRP 286 HE3 0.15 0.04 -0.06 -0.04 7.59 7.68 3haiA1 TRP 286 HZ2 -0.04 0.04 0.01 -0.04 7.44 7.41 3haiA1 TRP 286 HZ3 -0.52 0.03 -0.00 -0.04 7.13 6.59 3haiA1 TRP 286 HH2 -0.13 0.07 0.00 -0.04 7.19 7.08 3haiA1 PHE 287 H 0.58 0.65 0.13 -0.55 8.34 9.15 3haiA1 PHE 287 HA -0.64 0.01 0.51 -0.75 4.62 3.74 3haiA1 PHE 287 HB2 0.24 -0.03 0.15 -0.04 3.15 3.47 3haiA1 PHE 287 HB3 0.14 0.10 0.21 -0.04 3.06 3.47 3haiA1 PHE 287 HD2 -0.31 -0.00 -0.18 -0.04 7.28 6.74 3haiA1 PHE 287 HE2 -0.05 0.03 -0.07 -0.04 7.38 7.25 3haiA1 PHE 287 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 3haiA1 ARG 288 H 0.19 0.65 -0.11 -0.55 8.46 8.63 3haiA1 ARG 288 HA 0.10 -0.03 0.32 -0.75 4.34 3.98 3haiA1 ARG 288 HB2 0.10 -0.05 0.05 -0.04 1.90 1.96 3haiA1 ARG 288 HB3 0.06 0.17 0.12 -0.04 1.80 2.12 3haiA1 ARG 288 HG2 0.00 0.08 -0.33 -0.04 1.67 1.37 3haiA1 ARG 288 HG3 0.02 -0.19 0.07 -0.04 1.67 1.53 3haiA1 ARG 288 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 3haiA1 ARG 288 HD3 0.04 0.01 -0.04 -0.04 3.22 3.18 3haiA1 SER 289 H -0.19 0.48 -0.27 -0.55 8.46 7.94 3haiA1 SER 289 HA -0.13 0.05 0.77 -0.75 4.49 4.42 3haiA1 SER 289 HB2 -0.15 0.07 0.13 -0.04 3.95 3.97 3haiA1 SER 289 HB3 -0.15 -0.00 -0.01 -0.04 3.93 3.72 3haiA1 THR 290 H -0.75 0.45 0.06 -0.55 8.28 7.48 3haiA1 THR 290 HA -0.41 0.14 0.71 -0.75 4.39 4.08 3haiA1 THR 290 HB -0.60 -0.04 0.13 -0.04 4.32 3.78 3haiA1 THR 290 HG23 -0.90 0.02 0.03 -0.04 1.22 0.33 3haiA1 SER 291 H -0.61 0.65 0.06 -0.55 8.46 8.01 3haiA1 SER 291 HA -0.36 0.20 0.80 -0.75 4.49 4.38 3haiA1 SER 291 HB2 -0.79 -0.03 -0.18 -0.04 3.95 2.91 3haiA1 SER 291 HB3 -1.59 -0.04 0.03 -0.04 3.93 2.28 3haiA1 GLY 292 H -0.23 0.20 -0.09 -0.55 8.43 7.76 3haiA1 GLY 292 HA2 -0.03 0.21 0.93 -0.51 4.01 4.60 3haiA1 GLY 292 HA3 -0.00 -0.04 0.44 -0.51 4.01 3.90 3haiA1 PRO 293 HA 0.03 0.10 0.43 -0.51 4.44 4.49 3haiA1 PRO 293 HB2 0.04 0.02 -0.04 -0.04 2.28 2.26 3haiA1 PRO 293 HB3 0.06 0.01 0.12 -0.04 2.02 2.17 3haiA1 PRO 293 HG2 0.04 -0.00 0.08 -0.04 2.03 2.11 3haiA1 PRO 293 HG3 0.04 0.03 0.10 -0.04 2.03 2.17 3haiA1 PRO 293 HD2 0.04 0.07 0.23 -0.04 3.68 3.98 3haiA1 PRO 293 HD3 0.05 0.10 0.23 -0.04 3.65 4.00 3haiA1 GLY 294 H -0.02 0.19 -0.45 -0.55 8.43 7.60 3haiA1 GLY 294 HA2 0.00 -0.00 0.42 -0.51 4.01 3.92 3haiA1 GLY 294 HA3 -0.03 -0.04 0.22 -0.51 4.01 3.65 3haiA1 MET 295 H -0.07 0.33 -0.26 -0.55 8.47 7.93 3haiA1 MET 295 HA -0.09 0.09 0.47 -0.75 4.52 4.24 3haiA1 MET 295 HB2 -0.08 0.02 -0.04 -0.04 2.15 2.01 3haiA1 MET 295 HB3 -0.10 0.00 -0.05 -0.04 2.03 1.85 3haiA1 MET 295 HG2 -0.18 0.10 -0.26 -0.04 2.63 2.25 3haiA1 MET 295 HG3 -0.15 0.03 -0.21 -0.04 2.56 2.19 3haiA1 MET 295 HE3 -0.15 -0.02 -0.23 -0.04 2.10 1.66 3haiA1 PRO 296 HA 0.04 0.04 0.56 -0.51 4.44 4.57 3haiA1 PRO 296 HB2 -0.02 -0.02 0.00 -0.04 2.28 2.19 3haiA1 PRO 296 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 3haiA1 PRO 296 HG2 -0.03 -0.02 0.10 -0.04 2.03 2.04 3haiA1 PRO 296 HG3 -0.02 0.05 0.12 -0.04 2.03 2.14 3haiA1 PRO 296 HD2 -0.07 0.06 0.22 -0.04 3.68 3.85 3haiA1 PRO 296 HD3 -0.06 0.20 0.29 -0.04 3.65 4.03 3haiA1 MET 297 H 0.10 0.15 0.20 -0.55 8.47 8.37 3haiA1 MET 297 HA -0.24 0.18 0.86 -0.75 4.52 4.57 3haiA1 MET 297 HB2 -0.27 0.13 -0.10 -0.04 2.15 1.87 3haiA1 MET 297 HB3 -0.06 -0.03 0.05 -0.04 2.03 1.95 3haiA1 MET 297 HG2 -1.93 -0.00 -0.09 -0.04 2.63 0.57 3haiA1 MET 297 HG3 -2.41 -0.08 -0.34 -0.04 2.56 -0.32 3haiA1 MET 297 HE3 -0.56 0.01 -0.10 -0.04 2.10 1.42 3haiA1 ASN 298 H -0.35 0.18 0.06 -0.55 8.53 7.88 3haiA1 ASN 298 HA -0.06 0.16 0.90 -0.75 4.76 5.01 3haiA1 ASN 298 HB2 -0.15 -0.02 0.15 -0.04 2.88 2.82 3haiA1 ASN 298 HB3 -0.09 0.02 0.11 -0.04 2.79 2.79 3haiA1 ASN 298 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.92 3haiA1 ASN 298 HD22 -0.06 -0.02 0.00 -0.04 7.74 7.63 3haiA1 TRP 299 H 0.19 0.18 -0.04 -0.55 7.97 7.76 3haiA1 TRP 299 HA 0.00 0.07 0.30 -0.75 4.62 4.24 3haiA1 TRP 299 HB2 0.01 -0.00 0.05 -0.04 3.23 3.24 3haiA1 TRP 299 HB3 0.01 0.03 0.09 -0.04 3.23 3.31 3haiA1 TRP 299 HD1 -0.00 0.07 0.03 -0.04 7.22 7.27 3haiA1 TRP 299 HE1 -0.01 0.02 0.03 -0.04 10.20 10.20 3haiA1 TRP 299 HE3 0.00 0.02 0.01 -0.04 7.59 7.59 3haiA1 TRP 299 HZ2 -0.01 0.07 -0.00 -0.04 7.44 7.46 3haiA1 TRP 299 HZ3 -0.00 -0.02 -0.01 -0.04 7.13 7.06 3haiA1 TRP 299 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.13 3haiA1 PRO 300 HA 0.08 0.02 0.46 -0.51 4.44 4.49 3haiA1 PRO 300 HB2 0.12 -0.02 0.07 -0.04 2.28 2.41 3haiA1 PRO 300 HB3 0.09 0.01 0.06 -0.04 2.02 2.14 3haiA1 PRO 300 HG2 0.14 0.01 0.09 -0.04 2.03 2.23 3haiA1 PRO 300 HG3 0.07 0.05 0.10 -0.04 2.03 2.22 3haiA1 PRO 300 HD2 0.41 0.06 0.20 -0.04 3.68 4.31 3haiA1 PRO 300 HD3 0.09 0.17 0.18 -0.04 3.65 4.05 3haiA1 GLN 301 H 0.08 0.22 0.22 -0.55 8.47 8.43 3haiA1 GLN 301 HA 0.11 0.10 0.74 -0.75 4.36 4.57 3haiA1 GLN 301 HB2 0.08 0.15 -0.16 -0.04 2.15 2.18 3haiA1 GLN 301 HB3 0.06 -0.00 -0.08 -0.04 2.02 1.95 3haiA1 GLN 301 HG2 0.09 0.02 0.02 -0.04 2.40 2.49 3haiA1 GLN 301 HG3 0.09 -0.01 0.12 -0.04 2.39 2.55 3haiA1 GLN 301 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 3haiA1 GLN 301 HE22 0.07 -0.01 0.01 -0.04 7.69 7.71 3haiA1 PHE 302 H 0.23 0.12 0.12 -0.55 8.34 8.25 3haiA1 PHE 302 HA 0.03 -0.02 0.44 -0.75 4.62 4.33 3haiA1 PHE 302 HB2 0.03 -0.03 0.13 -0.04 3.15 3.24 3haiA1 PHE 302 HB3 0.03 -0.02 0.18 -0.04 3.06 3.20 3haiA1 PHE 302 HD2 0.03 -0.08 0.03 -0.04 7.28 7.22 3haiA1 PHE 302 HE2 0.03 -0.08 -0.00 -0.04 7.38 7.29 3haiA1 PHE 302 HZ 0.03 -0.09 0.02 -0.04 7.32 7.25 3haiA1 GLU 303 H -0.07 0.04 0.22 -0.55 8.60 8.25 3haiA1 GLU 303 HA -0.24 0.17 0.69 -0.75 4.29 4.15 3haiA1 GLU 303 HB2 -0.05 -0.04 0.14 -0.04 2.09 2.10 3haiA1 GLU 303 HB3 -0.08 -0.04 0.23 -0.04 1.99 2.05 3haiA1 GLU 303 HG2 -0.02 0.15 -0.00 -0.04 2.34 2.43 3haiA1 GLU 303 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 3haiA1 GLU 304 H -0.13 0.22 0.18 -0.55 8.60 8.32 3haiA1 GLU 304 HA -0.15 0.14 0.71 -0.75 4.29 4.23 3haiA1 GLU 304 HB2 -0.09 0.01 -0.03 -0.04 2.09 1.94 3haiA1 GLU 304 HB3 -0.02 -0.04 0.16 -0.04 1.99 2.04 3haiA1 GLU 304 HG2 -0.19 0.01 -0.01 -0.04 2.34 2.11 3haiA1 GLU 304 HG3 -0.37 0.02 -0.62 -0.04 2.34 1.33 3haiA1 TRP 305 H 0.19 0.13 0.15 -0.55 7.97 7.90 3haiA1 TRP 305 HA -0.03 0.17 0.85 -0.75 4.62 4.85 3haiA1 TRP 305 HB2 -0.01 0.01 0.05 -0.04 3.23 3.24 3haiA1 TRP 305 HB3 -0.01 -0.00 0.10 -0.04 3.23 3.28 3haiA1 TRP 305 HD1 -0.00 -0.00 -0.08 -0.04 7.22 7.10 3haiA1 TRP 305 HE1 -0.00 -0.01 -0.06 -0.04 10.20 10.09 3haiA1 TRP 305 HE3 -0.01 0.07 0.09 -0.04 7.59 7.69 3haiA1 TRP 305 HZ2 -0.00 -0.02 -0.04 -0.04 7.44 7.34 3haiA1 TRP 305 HZ3 -0.01 0.02 0.03 -0.04 7.13 7.13 3haiA1 TRP 305 HH2 -0.01 -0.01 0.00 -0.04 7.19 7.14 3haiA1 ASN 306 H -1.34 0.19 0.10 -0.55 8.53 6.94 3haiA1 ASN 306 HA -0.51 0.13 0.68 -0.75 4.76 4.31 3haiA1 ASN 306 HB2 -0.21 0.09 -0.11 -0.04 2.88 2.60 3haiA1 ASN 306 HB3 -0.26 -0.03 -0.20 -0.04 2.79 2.26 3haiA1 ASN 306 HD21 -0.15 -0.00 -0.17 -0.04 7.03 6.66 3haiA1 ASN 306 HD22 -0.18 -0.03 -0.10 -0.04 7.74 7.39 3haiA1 PRO 307 HA -0.40 0.05 0.64 -0.51 4.44 4.22 3haiA1 PRO 307 HB2 -0.15 0.03 0.02 -0.04 2.28 2.14 3haiA1 PRO 307 HB3 -0.13 0.03 0.08 -0.04 2.02 1.96 3haiA1 PRO 307 HG2 -0.13 0.06 0.07 -0.04 2.03 1.98 3haiA1 PRO 307 HG3 -0.21 0.03 0.04 -0.04 2.03 1.85 3haiA1 PRO 307 HD2 -0.26 0.14 0.22 -0.04 3.68 3.73 3haiA1 PRO 307 HD3 -0.47 0.14 0.12 -0.04 3.65 3.39 3haiA1 ASP 308 H -0.16 0.13 0.09 -0.55 8.40 7.91 3haiA1 ASP 308 HA -0.12 0.09 0.11 -0.75 4.63 3.96 3haiA1 ASP 308 HB2 -0.06 0.00 0.04 -0.04 2.71 2.65 3haiA1 ASP 308 HB3 -0.06 0.03 0.07 -0.04 2.70 2.71