============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 10 0.840 -27.622 7.658 -21.392 -99.200 -91.000 HIS 15 0.900 -35.742 5.569 -20.209 -99.200 -91.000 TYR 23 0.840 -31.994 8.340 -17.316 -99.200 -91.000 PHE 25 1.000 -30.888 -0.125 -25.431 -99.200 -91.000 TYR 28 0.840 -38.585 -3.921 -22.600 -99.200 -91.000 TRP 29 1.040 -35.443 -9.221 -28.889 -99.200 -91.000 TRP6 29 1.020 -33.956 -8.900 -27.081 -99.200 -91.000 PHE 40 1.000 -32.281 -9.440 -17.157 -99.200 -91.000 HIS 43 0.900 -24.400 -7.053 -20.899 -99.200 -91.000 HIS 48 0.900 -24.044 -4.541 -27.422 -99.200 -91.000 TYR 52 0.840 -26.428 -12.449 -25.046 -99.200 -91.000 PHE 67 1.000 -37.541 -9.337 -18.414 -99.200 -91.000 HIS 69 0.900 -30.956 -4.559 -16.734 -99.200 -91.000 HIS 71 0.900 -25.428 -7.036 -16.970 -99.200 -91.000 HIS 74 0.900 -20.747 -3.969 -18.752 -99.200 -91.000 PHE 87 1.000 -20.788 -9.429 -10.145 -99.200 -91.000 HIS 88 0.900 -26.829 -7.175 -4.270 -99.200 -91.000 PHE 90 1.000 -22.375 -5.328 -13.005 -99.200 -91.000 HIS 97 0.900 -35.688 -4.764 -17.337 -99.200 -91.000 TYR 105 0.840 -46.310 -9.009 -19.726 -99.200 -91.000 PHE 111 1.000 -38.296 -20.701 -17.903 -99.200 -91.000 HIS 115 0.900 -21.223 -15.933 -22.776 -99.200 -91.000 HIS 132 0.900 -39.470 -14.328 -7.838 -99.200 -91.000 PHE 133 1.000 -35.512 -15.396 -10.699 -99.200 -91.000 PHE 153 1.000 1.899 -11.634 -3.715 -99.200 -91.000 TYR 188 0.840 -15.416 -9.299 -28.316 -99.200 -91.000 PHE 203 1.000 -16.324 -5.123 -14.163 -99.200 -91.000 PHE 225 1.000 -27.749 -26.031 -12.695 -99.200 -91.000 TYR 242 0.840 -16.720 -31.370 -16.233 -99.200 -91.000 TYR 258 0.840 -22.528 -27.680 -27.171 -99.200 -91.000 TYR 262 0.840 -11.267 -21.810 -29.329 -99.200 -91.000 HIS 263 0.900 -16.433 -17.356 -22.227 -99.200 -91.000 HIS 266 0.900 -23.853 -16.635 -26.878 -99.200 -91.000 PHE 277 1.000 -29.382 -19.487 -31.615 -99.200 -91.000 HIS 278 0.900 -32.798 -29.399 -30.946 -99.200 -91.000 TRP 283 1.040 -33.400 -27.240 -19.534 -99.200 -91.000 TRP6 283 1.020 -33.956 -25.316 -18.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hjuA1 PRO 7 HA -0.41 -0.02 0.20 -0.51 4.44 3.70 3hjuA1 PRO 7 HB2 -0.10 -0.01 0.05 -0.04 2.28 2.18 3hjuA1 PRO 7 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 3hjuA1 PRO 7 HG2 -0.01 -0.43 0.18 -0.04 2.03 1.72 3hjuA1 PRO 7 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 3hjuA1 PRO 7 HD2 0.03 -0.01 0.01 -0.04 3.68 3.67 3hjuA1 PRO 7 HD3 0.04 0.03 0.03 -0.04 3.65 3.71 3hjuA1 ARG 8 H -0.03 0.07 0.08 -0.55 8.46 8.03 3hjuA1 ARG 8 HA 0.02 0.02 0.32 -0.75 4.34 3.95 3hjuA1 ARG 8 HB2 0.08 0.19 0.08 -0.04 1.90 2.21 3hjuA1 ARG 8 HB3 0.08 -0.02 0.09 -0.04 1.80 1.91 3hjuA1 ARG 8 HG2 0.03 -0.01 -0.10 -0.04 1.67 1.55 3hjuA1 ARG 8 HG3 0.02 -0.06 -0.72 -0.04 1.67 0.87 3hjuA1 ARG 8 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 3hjuA1 ARG 8 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 3hjuA1 ARG 9 H 0.05 0.16 0.12 -0.55 8.46 8.24 3hjuA1 ARG 9 HA -0.17 0.20 0.66 -0.75 4.34 4.27 3hjuA1 ARG 9 HB2 -0.03 -0.08 -0.03 -0.04 1.90 1.72 3hjuA1 ARG 9 HB3 -0.08 0.11 -0.36 -0.04 1.80 1.43 3hjuA1 ARG 9 HG2 -0.09 -0.09 -0.57 -0.04 1.67 0.87 3hjuA1 ARG 9 HG3 -0.05 -0.14 -0.30 -0.04 1.67 1.13 3hjuA1 ARG 9 HD2 -0.03 -0.13 -0.05 -0.04 3.22 2.97 3hjuA1 ARG 9 HD3 -0.05 0.27 0.03 -0.04 3.22 3.43 3hjuA1 THR 10 H -0.54 0.80 0.19 -0.55 8.28 8.18 3hjuA1 THR 10 HA -0.17 0.16 0.57 -0.75 4.39 4.19 3hjuA1 THR 10 HB -0.22 0.02 0.13 -0.04 4.32 4.21 3hjuA1 THR 10 HG23 -0.83 0.07 0.03 -0.04 1.22 0.45 3hjuA1 PRO 11 HA -0.03 0.12 0.50 -0.51 4.44 4.52 3hjuA1 PRO 11 HB2 -0.04 0.04 -0.07 -0.04 2.28 2.17 3hjuA1 PRO 11 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 3hjuA1 PRO 11 HG2 -0.02 0.09 0.06 -0.04 2.03 2.11 3hjuA1 PRO 11 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 3hjuA1 PRO 11 HD2 -0.03 0.14 0.20 -0.04 3.68 3.95 3hjuA1 PRO 11 HD3 0.05 0.19 0.13 -0.04 3.65 3.97 3hjuA1 GLN 12 H -0.10 0.08 -0.36 -0.55 8.47 7.54 3hjuA1 GLN 12 HA -0.06 0.18 0.64 -0.75 4.36 4.37 3hjuA1 GLN 12 HB2 -0.11 -0.03 0.01 -0.04 2.15 1.97 3hjuA1 GLN 12 HB3 -0.08 0.03 0.13 -0.04 2.02 2.06 3hjuA1 GLN 12 HG2 -0.09 0.01 -0.01 -0.04 2.40 2.26 3hjuA1 GLN 12 HG3 -0.08 0.05 -0.08 -0.04 2.39 2.24 3hjuA1 GLN 12 HE21 -0.12 0.07 -0.07 -0.04 6.97 6.81 3hjuA1 GLN 12 HE22 -0.11 0.00 -0.09 -0.04 7.69 7.46 3hjuA1 SER 13 H -0.09 0.43 -0.63 -0.55 8.46 7.63 3hjuA1 SER 13 HA -0.06 0.04 0.18 -0.75 4.49 3.90 3hjuA1 SER 13 HB2 -0.05 0.36 0.25 -0.04 3.95 4.46 3hjuA1 SER 13 HB3 -0.04 -0.07 0.11 -0.04 3.93 3.88 3hjuA1 ILE 14 H -0.15 -0.04 -0.29 -0.55 8.25 7.22 3hjuA1 ILE 14 HA -0.09 0.23 0.50 -0.75 4.18 4.06 3hjuA1 ILE 14 HB -0.15 -0.09 -0.04 -0.04 1.89 1.57 3hjuA1 ILE 14 HG12 -0.07 0.04 -0.13 -0.04 1.49 1.29 3hjuA1 ILE 14 HG13 -0.08 0.14 -0.29 -0.04 1.21 0.93 3hjuA1 ILE 14 HG23 -0.09 0.04 -0.11 -0.04 0.93 0.73 3hjuA1 ILE 14 HD13 -0.07 -0.01 -0.05 -0.04 0.88 0.71 3hjuA1 PRO 15 HA -0.13 0.34 0.65 -0.51 4.44 4.79 3hjuA1 PRO 15 HB2 -0.07 -0.14 0.03 -0.04 2.28 2.07 3hjuA1 PRO 15 HB3 -0.06 0.05 0.09 -0.04 2.02 2.06 3hjuA1 PRO 15 HG2 -0.05 -0.00 0.12 -0.04 2.03 2.06 3hjuA1 PRO 15 HG3 -0.04 0.07 0.10 -0.04 2.03 2.12 3hjuA1 PRO 15 HD2 -0.07 0.09 0.20 -0.04 3.68 3.86 3hjuA1 PRO 15 HD3 -0.06 0.24 0.26 -0.04 3.65 4.04 3hjuA1 TYR 16 H -0.09 0.65 0.22 -0.55 8.29 8.52 3hjuA1 TYR 16 HA -0.10 0.08 0.41 -0.75 4.56 4.19 3hjuA1 TYR 16 HB2 -0.71 0.13 0.02 -0.04 3.06 2.47 3hjuA1 TYR 16 HB3 -0.49 -0.03 -0.08 -0.04 2.98 2.34 3hjuA1 TYR 16 HD2 -0.09 0.11 -0.14 -0.04 7.15 6.98 3hjuA1 TYR 16 HE2 -0.00 0.19 -0.30 -0.04 6.85 6.69 3hjuA1 GLN 17 H -0.18 0.02 -0.20 -0.55 8.47 7.56 3hjuA1 GLN 17 HA -0.39 0.20 0.56 -0.75 4.36 3.98 3hjuA1 GLN 17 HB2 -0.08 -0.07 0.00 -0.04 2.15 1.96 3hjuA1 GLN 17 HB3 0.03 0.05 -0.03 -0.04 2.02 2.03 3hjuA1 GLN 17 HG2 -0.01 0.06 -0.02 -0.04 2.40 2.39 3hjuA1 GLN 17 HG3 -0.38 -0.05 -0.05 -0.04 2.39 1.87 3hjuA1 GLN 17 HE21 0.03 0.00 -0.01 -0.04 6.97 6.96 3hjuA1 GLN 17 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3hjuA1 ASP 18 H -0.03 0.05 -0.32 -0.55 8.40 7.55 3hjuA1 ASP 18 HA 0.04 0.02 0.50 -0.75 4.63 4.43 3hjuA1 ASP 18 HB2 -0.02 0.29 0.03 -0.04 2.71 2.97 3hjuA1 ASP 18 HB3 0.01 -0.05 -0.05 -0.04 2.70 2.57 3hjuA1 LEU 19 H 0.10 0.18 -0.44 -0.55 8.37 7.67 3hjuA1 LEU 19 HA 0.14 0.16 0.85 -0.75 4.35 4.74 3hjuA1 LEU 19 HB2 0.32 0.06 0.00 -0.04 1.64 1.98 3hjuA1 LEU 19 HB3 0.39 0.05 0.09 -0.04 1.64 2.13 3hjuA1 LEU 19 HG 0.25 -0.07 -0.00 -0.04 1.64 1.78 3hjuA1 LEU 19 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.81 3hjuA1 LEU 19 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 3hjuA1 PRO 20 HA 0.03 0.05 0.48 -0.51 4.44 4.49 3hjuA1 PRO 20 HB2 -0.11 0.09 0.02 -0.04 2.28 2.24 3hjuA1 PRO 20 HB3 0.08 0.01 0.09 -0.04 2.02 2.16 3hjuA1 PRO 20 HG2 -0.04 0.01 0.14 -0.04 2.03 2.10 3hjuA1 PRO 20 HG3 0.03 0.04 0.13 -0.04 2.03 2.19 3hjuA1 PRO 20 HD2 0.11 0.05 0.23 -0.04 3.68 4.03 3hjuA1 PRO 20 HD3 0.11 0.14 0.27 -0.04 3.65 4.12 3hjuA1 HIS 21 H -0.22 0.27 0.31 -0.55 8.41 8.23 3hjuA1 HIS 21 HA 0.03 0.12 0.92 -0.75 4.63 4.95 3hjuA1 HIS 21 HB2 0.24 -0.12 0.09 -0.04 3.26 3.43 3hjuA1 HIS 21 HB3 0.21 0.15 -0.26 -0.04 3.20 3.26 3hjuA1 HIS 21 HD2 0.17 -0.10 -0.37 -0.04 6.97 6.62 3hjuA1 HIS 21 HE1 0.11 0.03 0.02 -0.04 7.75 7.86 3hjuA1 LEU 22 H 0.20 0.50 0.39 -0.55 8.37 8.91 3hjuA1 LEU 22 HA -0.05 0.12 0.66 -0.75 4.35 4.32 3hjuA1 LEU 22 HB2 -0.18 0.12 -0.09 -0.04 1.64 1.45 3hjuA1 LEU 22 HB3 -0.14 -0.02 -0.08 -0.04 1.64 1.36 3hjuA1 LEU 22 HG -0.12 0.05 -0.09 -0.04 1.64 1.44 3hjuA1 LEU 22 HD13 -0.41 0.00 -0.13 -0.04 0.93 0.36 3hjuA1 LEU 22 HD23 -0.14 -0.03 -0.50 -0.04 0.89 0.17 3hjuA1 VAL 23 H -0.06 0.23 0.12 -0.55 8.24 7.99 3hjuA1 VAL 23 HA -0.20 0.28 1.16 -0.75 4.13 4.60 3hjuA1 VAL 23 HB -0.13 0.00 0.08 -0.04 2.12 2.03 3hjuA1 VAL 23 HG13 -0.27 0.04 -0.26 -0.04 0.97 0.43 3hjuA1 VAL 23 HG23 -0.44 -0.00 -0.21 -0.04 0.95 0.26 3hjuA1 ASN 24 H -0.12 0.58 0.22 -0.55 8.53 8.66 3hjuA1 ASN 24 HA -0.07 0.20 0.41 -0.75 4.76 4.55 3hjuA1 ASN 24 HB2 -0.05 -0.04 0.15 -0.04 2.88 2.90 3hjuA1 ASN 24 HB3 -0.07 0.10 0.06 -0.04 2.79 2.84 3hjuA1 ASN 24 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.94 3hjuA1 ASN 24 HD22 -0.01 0.06 0.00 -0.04 7.74 7.75 3hjuA1 ALA 25 H -0.04 0.15 0.15 -0.55 8.40 8.12 3hjuA1 ALA 25 HA -0.03 0.17 0.28 -0.75 4.34 4.01 3hjuA1 ALA 25 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 3hjuA1 ASP 26 H -0.04 -0.03 -0.35 -0.55 8.40 7.43 3hjuA1 ASP 26 HA -0.03 0.24 0.73 -0.75 4.63 4.82 3hjuA1 ASP 26 HB2 -0.03 -0.09 -0.02 -0.04 2.71 2.53 3hjuA1 ASP 26 HB3 -0.02 0.05 0.11 -0.04 2.70 2.80 3hjuA1 GLY 27 H -0.07 0.53 -0.42 -0.55 8.43 7.92 3hjuA1 GLY 27 HA2 -0.12 0.10 0.20 -0.51 4.01 3.68 3hjuA1 GLY 27 HA3 -0.07 0.09 0.45 -0.51 4.01 3.97 3hjuA1 GLN 28 H -0.08 -0.08 -0.21 -0.55 8.47 7.56 3hjuA1 GLN 28 HA -0.06 0.24 0.85 -0.75 4.36 4.63 3hjuA1 GLN 28 HB2 -0.03 -0.11 -0.03 -0.04 2.15 1.95 3hjuA1 GLN 28 HB3 -0.02 0.05 -0.06 -0.04 2.02 1.95 3hjuA1 GLN 28 HG2 -0.01 0.03 -0.10 -0.04 2.40 2.28 3hjuA1 GLN 28 HG3 -0.03 0.08 -0.28 -0.04 2.39 2.12 3hjuA1 GLN 28 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 3hjuA1 GLN 28 HE22 0.01 0.00 -0.07 -0.04 7.69 7.59 3hjuA1 TYR 29 H 0.07 0.17 0.19 -0.55 8.29 8.17 3hjuA1 TYR 29 HA -0.02 0.27 0.81 -0.75 4.56 4.86 3hjuA1 TYR 29 HB2 -0.52 -0.06 0.19 -0.04 3.06 2.62 3hjuA1 TYR 29 HB3 -0.07 0.11 -0.06 -0.04 2.98 2.91 3hjuA1 TYR 29 HD2 -0.25 -0.01 -0.01 -0.04 7.15 6.84 3hjuA1 TYR 29 HE2 -0.14 0.02 -0.03 -0.04 6.85 6.65 3hjuA1 LEU 30 H 0.07 0.66 0.41 -0.55 8.37 8.96 3hjuA1 LEU 30 HA 0.19 0.06 1.01 -0.75 4.35 4.85 3hjuA1 LEU 30 HB2 -0.07 -0.03 0.07 -0.04 1.64 1.57 3hjuA1 LEU 30 HB3 0.05 0.14 0.05 -0.04 1.64 1.83 3hjuA1 LEU 30 HG -0.04 0.03 -0.07 -0.04 1.64 1.52 3hjuA1 LEU 30 HD13 -0.27 -0.02 -0.07 -0.04 0.93 0.53 3hjuA1 LEU 30 HD23 0.11 0.03 -0.15 -0.04 0.89 0.84 3hjuA1 PHE 31 H 0.39 0.08 0.14 -0.55 8.34 8.39 3hjuA1 PHE 31 HA 0.20 0.36 0.78 -0.75 4.62 5.21 3hjuA1 PHE 31 HB2 0.17 0.21 -0.06 -0.04 3.15 3.42 3hjuA1 PHE 31 HB3 0.15 -0.25 0.03 -0.04 3.06 2.95 3hjuA1 PHE 31 HD2 0.09 -0.09 -0.11 -0.04 7.28 7.13 3hjuA1 PHE 31 HE2 0.03 -0.08 -0.09 -0.04 7.38 7.20 3hjuA1 PHE 31 HZ -0.02 -0.04 -0.03 -0.04 7.32 7.20 3hjuA1 CYS 32 H -0.60 0.69 0.20 -0.55 8.50 8.24 3hjuA1 CYS 32 HA -0.11 0.13 0.99 -0.75 4.58 4.83 3hjuA1 CYS 32 HB2 -0.09 -0.03 -0.28 -0.04 2.97 2.54 3hjuA1 CYS 32 HB3 -0.26 0.04 -0.08 -0.04 2.97 2.63 3hjuA1 ARG 33 H -0.44 0.68 0.31 -0.55 8.46 8.45 3hjuA1 ARG 33 HA -0.56 0.17 0.85 -0.75 4.34 4.04 3hjuA1 ARG 33 HB2 -0.26 -0.10 -0.10 -0.04 1.90 1.40 3hjuA1 ARG 33 HB3 -1.22 0.05 -0.25 -0.04 1.80 0.34 3hjuA1 ARG 33 HG2 -0.37 0.08 -0.03 -0.04 1.67 1.31 3hjuA1 ARG 33 HG3 -0.00 0.02 -0.28 -0.04 1.67 1.37 3hjuA1 ARG 33 HD2 0.25 -0.03 -0.34 -0.04 3.22 3.06 3hjuA1 ARG 33 HD3 0.09 0.06 -0.22 -0.04 3.22 3.11 3hjuA1 TYR 34 H -0.49 0.22 0.15 -0.55 8.29 7.62 3hjuA1 TYR 34 HA -0.04 0.26 1.01 -0.75 4.56 5.04 3hjuA1 TYR 34 HB2 -0.12 -0.03 0.06 -0.04 3.06 2.93 3hjuA1 TYR 34 HB3 -0.01 0.07 -0.03 -0.04 2.98 2.97 3hjuA1 TYR 34 HD2 -0.02 0.04 -0.08 -0.04 7.15 7.05 3hjuA1 TYR 34 HE2 0.07 0.00 -0.12 -0.04 6.85 6.76 3hjuA1 TRP 35 H 0.46 0.86 0.22 -0.55 7.97 8.96 3hjuA1 TRP 35 HA 0.08 0.12 0.84 -0.75 4.62 4.91 3hjuA1 TRP 35 HB2 0.04 -0.02 0.20 -0.04 3.23 3.41 3hjuA1 TRP 35 HB3 0.04 0.04 0.02 -0.04 3.23 3.29 3hjuA1 TRP 35 HD1 0.05 0.03 -0.05 -0.04 7.22 7.20 3hjuA1 TRP 35 HE1 0.05 -0.05 -0.08 -0.04 10.20 10.08 3hjuA1 TRP 35 HE3 -0.02 0.22 -0.38 -0.04 7.59 7.37 3hjuA1 TRP 35 HZ2 0.05 -0.06 -0.23 -0.04 7.44 7.17 3hjuA1 TRP 35 HZ3 -0.16 -0.01 -0.37 -0.04 7.13 6.55 3hjuA1 TRP 35 HH2 -0.02 -0.03 -0.23 -0.04 7.19 6.88 3hjuA1 LYS 36 H 0.16 0.14 0.02 -0.55 8.42 8.18 3hjuA1 LYS 36 HA 0.12 0.22 0.87 -0.75 4.32 4.78 3hjuA1 LYS 36 HB2 0.07 -0.04 -0.01 -0.04 1.87 1.85 3hjuA1 LYS 36 HB3 0.07 0.16 0.03 -0.04 1.79 2.01 3hjuA1 LYS 36 HG2 0.12 0.03 -0.20 -0.04 1.46 1.37 3hjuA1 LYS 36 HG3 0.11 -0.11 -0.16 -0.04 1.46 1.25 3hjuA1 LYS 36 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 3hjuA1 LYS 36 HD3 0.04 0.09 -0.04 -0.04 1.68 1.73 3hjuA1 LYS 36 HE2 -0.01 0.06 -0.07 -0.04 2.99 2.93 3hjuA1 LYS 36 HE3 -0.12 -0.09 -0.08 -0.04 2.99 2.66 3hjuA1 PRO 37 HA 0.07 0.01 0.66 -0.51 4.44 4.67 3hjuA1 PRO 37 HB2 0.05 -0.07 -0.13 -0.04 2.28 2.09 3hjuA1 PRO 37 HB3 0.05 0.12 0.07 -0.04 2.02 2.22 3hjuA1 PRO 37 HG2 0.05 0.20 -0.11 -0.04 2.03 2.12 3hjuA1 PRO 37 HG3 0.04 0.02 -0.38 -0.04 2.03 1.67 3hjuA1 PRO 37 HD2 0.05 0.05 0.21 -0.04 3.68 3.95 3hjuA1 PRO 37 HD3 0.08 0.35 0.15 -0.04 3.65 4.18 3hjuA1 THR 38 H 0.05 0.07 0.11 -0.55 8.28 7.96 3hjuA1 THR 38 HA 0.04 0.03 0.29 -0.75 4.39 3.99 3hjuA1 THR 38 HB 0.03 -0.03 0.02 -0.04 4.32 4.30 3hjuA1 THR 38 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 3hjuA1 GLY 39 H 0.04 -0.05 -0.28 -0.55 8.43 7.60 3hjuA1 GLY 39 HA2 0.04 0.07 0.44 -0.51 4.01 4.04 3hjuA1 GLY 39 HA3 0.03 -0.02 0.28 -0.51 4.01 3.79 3hjuA1 THR 40 H 0.04 0.02 0.12 -0.55 8.28 7.92 3hjuA1 THR 40 HA 0.08 0.16 0.56 -0.75 4.39 4.44 3hjuA1 THR 40 HB 0.04 -0.08 0.12 -0.04 4.32 4.37 3hjuA1 THR 40 HG23 0.04 -0.02 -0.00 -0.04 1.22 1.19 3hjuA1 PRO 41 HA 0.03 0.17 0.51 -0.51 4.44 4.64 3hjuA1 PRO 41 HB2 -0.03 -0.01 -0.04 -0.04 2.28 2.16 3hjuA1 PRO 41 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.92 3hjuA1 PRO 41 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 3hjuA1 PRO 41 HG3 -0.12 -0.01 0.06 -0.04 2.03 1.92 3hjuA1 PRO 41 HD2 0.16 0.02 0.26 -0.04 3.68 4.08 3hjuA1 PRO 41 HD3 0.08 0.43 0.20 -0.04 3.65 4.31 3hjuA1 LYS 42 H 0.03 0.63 0.37 -0.55 8.42 8.90 3hjuA1 LYS 42 HA 0.04 0.10 0.63 -0.75 4.32 4.34 3hjuA1 LYS 42 HB2 0.03 -0.01 0.04 -0.04 1.87 1.89 3hjuA1 LYS 42 HB3 0.04 0.03 0.13 -0.04 1.79 1.94 3hjuA1 LYS 42 HG2 0.02 -0.05 0.02 -0.04 1.46 1.42 3hjuA1 LYS 42 HG3 0.02 0.05 0.16 -0.04 1.46 1.65 3hjuA1 LYS 42 HD2 0.01 0.06 0.01 -0.04 1.69 1.73 3hjuA1 LYS 42 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 3hjuA1 LYS 42 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.89 3hjuA1 LYS 42 HE3 0.01 0.16 -0.06 -0.04 2.99 3.06 3hjuA1 ALA 43 H 0.05 0.17 0.09 -0.55 8.40 8.16 3hjuA1 ALA 43 HA 0.10 0.17 0.56 -0.75 4.34 4.43 3hjuA1 ALA 43 HB3 0.27 0.04 -0.08 -0.04 1.41 1.59 3hjuA1 LEU 44 H 0.17 0.81 0.33 -0.55 8.37 9.13 3hjuA1 LEU 44 HA 0.15 0.28 1.04 -0.75 4.35 5.07 3hjuA1 LEU 44 HB2 0.27 -0.07 0.08 -0.04 1.64 1.88 3hjuA1 LEU 44 HB3 0.32 -0.05 0.04 -0.04 1.64 1.91 3hjuA1 LEU 44 HG 0.03 0.08 -0.09 -0.04 1.64 1.63 3hjuA1 LEU 44 HD13 0.01 0.00 -0.16 -0.04 0.93 0.74 3hjuA1 LEU 44 HD23 -0.35 0.00 -0.09 -0.04 0.89 0.42 3hjuA1 ILE 45 H 0.31 0.60 0.23 -0.55 8.25 8.83 3hjuA1 ILE 45 HA 0.28 0.29 0.76 -0.75 4.18 4.75 3hjuA1 ILE 45 HB 0.17 0.07 -0.20 -0.04 1.89 1.89 3hjuA1 ILE 45 HG12 -0.08 -0.10 -0.42 -0.04 1.49 0.86 3hjuA1 ILE 45 HG13 0.09 0.08 -0.40 -0.04 1.21 0.94 3hjuA1 ILE 45 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.71 3hjuA1 ILE 45 HD13 -0.05 -0.01 -0.24 -0.04 0.88 0.54 3hjuA1 PHE 46 H 0.10 0.67 0.29 -0.55 8.34 8.85 3hjuA1 PHE 46 HA -1.02 0.31 0.99 -0.75 4.62 4.14 3hjuA1 PHE 46 HB2 -0.68 0.04 0.06 -0.04 3.15 2.53 3hjuA1 PHE 46 HB3 -0.27 -0.04 0.16 -0.04 3.06 2.87 3hjuA1 PHE 46 HD2 -0.82 -0.03 -0.24 -0.04 7.28 6.15 3hjuA1 PHE 46 HE2 -0.25 -0.07 -0.14 -0.04 7.38 6.87 3hjuA1 PHE 46 HZ -0.97 -0.07 -0.00 -0.04 7.32 6.24 3hjuA1 VAL 47 H -1.07 0.62 0.39 -0.55 8.24 7.64 3hjuA1 VAL 47 HA -0.44 0.26 1.03 -0.75 4.13 4.23 3hjuA1 VAL 47 HB -0.49 -0.01 0.13 -0.04 2.12 1.70 3hjuA1 VAL 47 HG13 -0.71 -0.05 -0.22 -0.04 0.97 -0.05 3hjuA1 VAL 47 HG23 -0.36 0.02 -0.17 -0.04 0.95 0.40 3hjuA1 SER 48 H -0.29 0.76 0.36 -0.55 8.46 8.74 3hjuA1 SER 48 HA -0.42 0.20 1.30 -0.75 4.49 4.82 3hjuA1 SER 48 HB2 0.15 -0.01 0.06 -0.04 3.95 4.11 3hjuA1 SER 48 HB3 0.39 0.03 0.01 -0.04 3.93 4.32 3hjuA1 HIS 49 H -0.48 0.18 0.13 -0.55 8.41 7.70 3hjuA1 HIS 49 HA -0.17 0.08 0.45 -0.75 4.63 4.24 3hjuA1 HIS 49 HB2 0.19 -0.07 -0.03 -0.04 3.26 3.32 3hjuA1 HIS 49 HB3 -0.12 0.03 -0.18 -0.04 3.20 2.89 3hjuA1 HIS 49 HD2 -0.23 0.15 0.06 -0.04 6.97 6.90 3hjuA1 HIS 49 HE1 -0.37 0.08 -0.09 -0.04 7.75 7.32 3hjuA1 GLY 50 H 0.39 0.08 0.12 -0.55 8.43 8.47 3hjuA1 GLY 50 HA2 0.05 -0.08 0.69 -0.51 4.01 4.16 3hjuA1 GLY 50 HA3 0.15 0.03 0.39 -0.51 4.01 4.07 3hjuA1 ALA 51 H 0.15 -0.04 0.24 -0.55 8.40 8.20 3hjuA1 ALA 51 HA 0.36 0.10 0.37 -0.75 4.34 4.42 3hjuA1 ALA 51 HB3 0.31 0.02 0.11 -0.04 1.41 1.81 3hjuA1 GLY 52 H 0.52 0.14 0.21 -0.55 8.43 8.75 3hjuA1 GLY 52 HA2 0.07 0.02 0.53 -0.51 4.01 4.12 3hjuA1 GLY 52 HA3 0.17 0.19 0.52 -0.51 4.01 4.38 3hjuA1 GLU 53 H 0.35 0.28 -0.61 -0.55 8.60 8.07 3hjuA1 GLU 53 HA 0.16 0.26 0.99 -0.75 4.29 4.95 3hjuA1 GLU 53 HB2 0.04 -0.13 0.19 -0.04 2.09 2.14 3hjuA1 GLU 53 HB3 0.23 0.06 -0.06 -0.04 1.99 2.18 3hjuA1 GLU 53 HG2 0.32 0.06 -0.21 -0.04 2.34 2.47 3hjuA1 GLU 53 HG3 0.28 0.05 -0.10 -0.04 2.34 2.52 3hjuA1 HIS 54 H -0.28 0.24 0.19 -0.55 8.41 8.01 3hjuA1 HIS 54 HA -1.14 0.15 0.55 -0.75 4.63 3.43 3hjuA1 HIS 54 HB2 -0.09 -0.12 0.13 -0.04 3.26 3.14 3hjuA1 HIS 54 HB3 -0.11 0.26 -0.09 -0.04 3.20 3.21 3hjuA1 HIS 54 HD2 -0.05 0.16 -0.33 -0.04 6.97 6.70 3hjuA1 HIS 54 HE1 -0.00 0.08 -0.11 -0.04 7.75 7.68 3hjuA1 SER 55 H 0.11 0.21 0.06 -0.55 8.46 8.31 3hjuA1 SER 55 HA 0.19 0.07 0.16 -0.75 4.49 4.17 3hjuA1 SER 55 HB2 0.23 0.08 -0.09 -0.04 3.95 4.13 3hjuA1 SER 55 HB3 0.15 0.10 -0.16 -0.04 3.93 3.98 3hjuA1 GLY 56 H 0.43 0.07 -0.30 -0.55 8.43 8.09 3hjuA1 GLY 56 HA2 0.30 0.13 0.29 -0.51 4.01 4.22 3hjuA1 GLY 56 HA3 0.32 0.08 0.22 -0.51 4.01 4.11 3hjuA1 ARG 57 H -0.22 0.32 -0.38 -0.55 8.46 7.63 3hjuA1 ARG 57 HA -0.11 0.12 0.43 -0.75 4.34 4.04 3hjuA1 ARG 57 HB2 -0.25 0.09 0.07 -0.04 1.90 1.77 3hjuA1 ARG 57 HB3 -0.28 -0.02 0.06 -0.04 1.80 1.53 3hjuA1 ARG 57 HG2 -0.13 0.05 -0.05 -0.04 1.67 1.51 3hjuA1 ARG 57 HG3 -0.62 -0.06 -0.06 -0.04 1.67 0.88 3hjuA1 ARG 57 HD2 -0.04 0.08 -0.02 -0.04 3.22 3.20 3hjuA1 ARG 57 HD3 -0.16 -0.12 0.05 -0.04 3.22 2.94 3hjuA1 TYR 58 H 0.19 0.51 -0.43 -0.55 8.29 8.01 3hjuA1 TYR 58 HA -0.10 0.11 0.70 -0.75 4.56 4.52 3hjuA1 TYR 58 HB2 -0.12 0.19 0.01 -0.04 3.06 3.10 3hjuA1 TYR 58 HB3 -0.32 -0.03 0.05 -0.04 2.98 2.65 3hjuA1 TYR 58 HD2 -0.20 0.03 -0.11 -0.04 7.15 6.83 3hjuA1 TYR 58 HE2 -0.26 -0.04 -0.12 -0.04 6.85 6.38 3hjuA1 GLU 59 H 0.05 0.31 -0.43 -0.55 8.60 7.98 3hjuA1 GLU 59 HA 0.07 0.10 0.17 -0.75 4.29 3.87 3hjuA1 GLU 59 HB2 0.22 0.17 0.10 -0.04 2.09 2.54 3hjuA1 GLU 59 HB3 0.09 -0.05 0.07 -0.04 1.99 2.07 3hjuA1 GLU 59 HG2 0.16 0.02 -0.04 -0.04 2.34 2.44 3hjuA1 GLU 59 HG3 0.15 -0.03 -0.21 -0.04 2.34 2.21 3hjuA1 GLU 60 H 0.01 0.14 -0.15 -0.55 8.60 8.06 3hjuA1 GLU 60 HA 0.05 0.13 0.35 -0.75 4.29 4.07 3hjuA1 GLU 60 HB2 0.21 -0.01 0.05 -0.04 2.09 2.30 3hjuA1 GLU 60 HB3 0.25 0.04 -0.06 -0.04 1.99 2.18 3hjuA1 GLU 60 HG2 0.01 0.02 -0.01 -0.04 2.34 2.33 3hjuA1 GLU 60 HG3 0.04 0.04 -0.01 -0.04 2.34 2.37 3hjuA1 LEU 61 H -0.08 0.06 -0.22 -0.55 8.37 7.58 3hjuA1 LEU 61 HA -0.55 0.07 0.51 -0.75 4.35 3.62 3hjuA1 LEU 61 HB2 -0.30 -0.07 0.06 -0.04 1.64 1.29 3hjuA1 LEU 61 HB3 -0.30 0.11 -0.07 -0.04 1.64 1.34 3hjuA1 LEU 61 HG -0.43 0.05 -0.11 -0.04 1.64 1.11 3hjuA1 LEU 61 HD13 -1.25 0.01 -0.04 -0.04 0.93 -0.40 3hjuA1 LEU 61 HD23 -0.32 -0.01 -0.08 -0.04 0.89 0.44 3hjuA1 ALA 62 H -0.48 0.65 -0.22 -0.55 8.40 7.81 3hjuA1 ALA 62 HA -0.54 0.03 0.37 -0.75 4.34 3.43 3hjuA1 ALA 62 HB3 -1.91 0.02 -0.03 -0.04 1.41 -0.55 3hjuA1 ARG 63 H -0.27 0.43 -0.23 -0.55 8.46 7.83 3hjuA1 ARG 63 HA -0.05 0.07 0.46 -0.75 4.34 4.07 3hjuA1 ARG 63 HB2 -0.00 0.05 0.18 -0.04 1.90 2.09 3hjuA1 ARG 63 HB3 0.03 -0.03 0.00 -0.04 1.80 1.77 3hjuA1 ARG 63 HG2 0.13 0.00 0.02 -0.04 1.67 1.78 3hjuA1 ARG 63 HG3 0.02 0.08 0.04 -0.04 1.67 1.77 3hjuA1 ARG 63 HD2 0.06 -0.04 -0.03 -0.04 3.22 3.17 3hjuA1 ARG 63 HD3 0.09 -0.01 -0.01 -0.04 3.22 3.25 3hjuA1 MET 64 H -0.05 0.45 -0.19 -0.55 8.47 8.13 3hjuA1 MET 64 HA 0.03 0.04 0.45 -0.75 4.52 4.29 3hjuA1 MET 64 HB2 0.20 -0.01 0.10 -0.04 2.15 2.41 3hjuA1 MET 64 HB3 -0.07 0.10 0.09 -0.04 2.03 2.11 3hjuA1 MET 64 HG2 0.04 0.01 -0.03 -0.04 2.63 2.61 3hjuA1 MET 64 HG3 0.16 -0.05 -0.02 -0.04 2.56 2.61 3hjuA1 MET 64 HE3 -0.09 0.00 -0.29 -0.04 2.10 1.69 3hjuA1 LEU 65 H -0.16 0.44 -0.19 -0.55 8.37 7.92 3hjuA1 LEU 65 HA -0.08 0.04 0.30 -0.75 4.35 3.85 3hjuA1 LEU 65 HB2 -0.18 0.06 0.06 -0.04 1.64 1.54 3hjuA1 LEU 65 HB3 -0.11 0.00 -0.09 -0.04 1.64 1.41 3hjuA1 LEU 65 HG -0.20 0.03 -0.03 -0.04 1.64 1.40 3hjuA1 LEU 65 HD13 -0.23 -0.03 -0.18 -0.04 0.93 0.45 3hjuA1 LEU 65 HD23 -0.14 -0.00 -0.14 -0.04 0.89 0.57 3hjuA1 MET 66 H -0.07 0.50 -0.24 -0.55 8.47 8.12 3hjuA1 MET 66 HA 0.03 0.30 0.48 -0.75 4.52 4.58 3hjuA1 MET 66 HB2 0.08 0.05 0.09 -0.04 2.15 2.32 3hjuA1 MET 66 HB3 0.04 0.04 0.11 -0.04 2.03 2.18 3hjuA1 MET 66 HG2 0.08 -0.09 -0.20 -0.04 2.63 2.37 3hjuA1 MET 66 HG3 0.12 0.11 -0.33 -0.04 2.56 2.42 3hjuA1 MET 66 HE3 0.11 -0.03 -0.03 -0.04 2.10 2.11 3hjuA1 GLY 67 H 0.00 0.44 -0.31 -0.55 8.43 8.01 3hjuA1 GLY 67 HA2 0.03 -0.03 0.44 -0.51 4.01 3.93 3hjuA1 GLY 67 HA3 0.02 0.01 0.32 -0.51 4.01 3.85 3hjuA1 LEU 68 H -0.01 0.41 -0.65 -0.55 8.37 7.57 3hjuA1 LEU 68 HA -0.00 0.11 0.81 -0.75 4.35 4.51 3hjuA1 LEU 68 HB2 -0.04 0.14 0.04 -0.04 1.64 1.75 3hjuA1 LEU 68 HB3 -0.03 -0.05 0.11 -0.04 1.64 1.63 3hjuA1 LEU 68 HG -0.03 0.16 -0.02 -0.04 1.64 1.71 3hjuA1 LEU 68 HD13 -0.05 -0.05 0.00 -0.04 0.93 0.79 3hjuA1 LEU 68 HD23 -0.00 -0.02 -0.16 -0.04 0.89 0.67 3hjuA1 ASP 69 H 0.01 0.50 -0.37 -0.55 8.40 8.00 3hjuA1 ASP 69 HA 0.03 0.06 0.30 -0.75 4.63 4.27 3hjuA1 ASP 69 HB2 0.01 0.27 0.08 -0.04 2.71 3.04 3hjuA1 ASP 69 HB3 0.02 -0.07 0.28 -0.04 2.70 2.89 3hjuA1 LEU 70 H 0.01 0.31 -0.06 -0.55 8.37 8.08 3hjuA1 LEU 70 HA 0.03 0.16 1.03 -0.75 4.35 4.81 3hjuA1 LEU 70 HB2 -0.02 -0.02 -0.18 -0.04 1.64 1.38 3hjuA1 LEU 70 HB3 0.04 -0.01 -0.28 -0.04 1.64 1.34 3hjuA1 LEU 70 HG 0.02 0.04 -0.16 -0.04 1.64 1.50 3hjuA1 LEU 70 HD13 -0.05 -0.01 -0.34 -0.04 0.93 0.49 3hjuA1 LEU 70 HD23 -0.12 -0.02 -0.29 -0.04 0.89 0.41 3hjuA1 LEU 71 H 0.03 0.72 0.31 -0.55 8.37 8.88 3hjuA1 LEU 71 HA 0.09 0.20 0.91 -0.75 4.35 4.80 3hjuA1 LEU 71 HB2 -0.13 0.05 0.12 -0.04 1.64 1.64 3hjuA1 LEU 71 HB3 -0.14 0.02 0.23 -0.04 1.64 1.72 3hjuA1 LEU 71 HG -0.03 -0.09 -0.21 -0.04 1.64 1.26 3hjuA1 LEU 71 HD13 0.08 0.03 -0.06 -0.04 0.93 0.93 3hjuA1 LEU 71 HD23 -0.67 0.01 -0.03 -0.04 0.89 0.16 3hjuA1 VAL 72 H 0.23 0.55 0.22 -0.55 8.24 8.69 3hjuA1 VAL 72 HA 0.19 0.18 0.76 -0.75 4.13 4.50 3hjuA1 VAL 72 HB 0.34 -0.08 0.16 -0.04 2.12 2.50 3hjuA1 VAL 72 HG13 -0.21 -0.03 -0.10 -0.04 0.97 0.59 3hjuA1 VAL 72 HG23 -0.05 0.07 -0.07 -0.04 0.95 0.86 3hjuA1 PHE 73 H 0.15 0.68 0.41 -0.55 8.34 9.03 3hjuA1 PHE 73 HA 0.07 0.23 0.85 -0.75 4.62 5.01 3hjuA1 PHE 73 HB2 -0.16 -0.01 0.14 -0.04 3.15 3.09 3hjuA1 PHE 73 HB3 0.20 0.05 -0.11 -0.04 3.06 3.16 3hjuA1 PHE 73 HD2 -0.35 0.02 -0.15 -0.04 7.28 6.77 3hjuA1 PHE 73 HE2 0.01 -0.04 -0.33 -0.04 7.38 6.98 3hjuA1 PHE 73 HZ 0.14 0.01 -0.09 -0.04 7.32 7.34 3hjuA1 ALA 74 H -0.18 0.57 0.39 -0.55 8.40 8.64 3hjuA1 ALA 74 HA -1.04 0.10 0.77 -0.75 4.34 3.41 3hjuA1 ALA 74 HB3 -0.17 -0.01 -0.03 -0.04 1.41 1.17 3hjuA1 HIS 75 H -0.42 0.25 0.24 -0.55 8.41 7.94 3hjuA1 HIS 75 HA 0.07 0.18 0.50 -0.75 4.63 4.62 3hjuA1 HIS 75 HB2 0.16 0.13 -0.00 -0.04 3.26 3.51 3hjuA1 HIS 75 HB3 0.24 0.04 -0.02 -0.04 3.20 3.41 3hjuA1 HIS 75 HD2 0.13 0.03 -0.81 -0.04 6.97 6.27 3hjuA1 HIS 75 HE1 0.14 0.09 -0.39 -0.04 7.75 7.55 3hjuA1 ASP 76 H 0.39 0.60 0.23 -0.55 8.40 9.07 3hjuA1 ASP 76 HA 0.37 -0.07 0.78 -0.75 4.63 4.95 3hjuA1 ASP 76 HB2 0.35 -0.01 0.25 -0.04 2.71 3.26 3hjuA1 ASP 76 HB3 0.30 0.30 -0.03 -0.04 2.70 3.22 3hjuA1 HIS 77 H 0.30 0.03 0.13 -0.55 8.41 8.32 3hjuA1 HIS 77 HA 0.33 0.03 0.34 -0.75 4.63 4.57 3hjuA1 HIS 77 HB2 -0.39 -0.00 -0.03 -0.04 3.26 2.80 3hjuA1 HIS 77 HB3 -0.21 0.01 0.01 -0.04 3.20 2.97 3hjuA1 HIS 77 HD2 0.11 0.02 0.01 -0.04 6.97 7.07 3hjuA1 HIS 77 HE1 -0.55 0.05 0.01 -0.04 7.75 7.21 3hjuA1 VAL 78 H 0.48 0.00 0.12 -0.55 8.24 8.29 3hjuA1 VAL 78 HA 0.25 0.20 0.33 -0.75 4.13 4.15 3hjuA1 VAL 78 HB 0.16 -0.03 0.09 -0.04 2.12 2.29 3hjuA1 VAL 78 HG13 0.27 -0.02 0.01 -0.04 0.97 1.19 3hjuA1 VAL 78 HG23 0.10 0.04 -0.03 -0.04 0.95 1.02 3hjuA1 GLY 79 H 0.18 0.71 0.20 -0.55 8.43 8.98 3hjuA1 GLY 79 HA2 0.06 0.20 -0.05 -0.51 4.01 3.71 3hjuA1 GLY 79 HA3 0.10 -0.01 0.50 -0.51 4.01 4.09 3hjuA1 HIS 80 H 0.34 0.39 -0.22 -0.55 8.41 8.37 3hjuA1 HIS 80 HA 0.08 0.14 0.99 -0.75 4.63 5.09 3hjuA1 HIS 80 HB2 0.34 0.13 -0.06 -0.04 3.26 3.63 3hjuA1 HIS 80 HB3 0.16 0.12 0.04 -0.04 3.20 3.49 3hjuA1 HIS 80 HD2 0.21 0.08 0.02 -0.04 6.97 7.23 3hjuA1 HIS 80 HE1 0.14 -0.03 -0.07 -0.04 7.75 7.75 3hjuA1 GLY 81 H 0.07 0.26 0.16 -0.55 8.43 8.37 3hjuA1 GLY 81 HA2 -0.16 0.14 0.40 -0.51 4.01 3.88 3hjuA1 GLY 81 HA3 0.01 -0.21 0.40 -0.51 4.01 3.70 3hjuA1 GLN 82 H -0.06 -0.02 0.25 -0.55 8.47 8.08 3hjuA1 GLN 82 HA -0.06 0.24 0.74 -0.75 4.36 4.52 3hjuA1 GLN 82 HB2 -0.68 -0.05 0.11 -0.04 2.15 1.49 3hjuA1 GLN 82 HB3 -0.24 0.05 0.18 -0.04 2.02 1.97 3hjuA1 GLN 82 HG2 -0.29 0.05 -0.06 -0.04 2.40 2.06 3hjuA1 GLN 82 HG3 -0.40 -0.15 -0.10 -0.04 2.39 1.70 3hjuA1 GLN 82 HE21 -0.35 0.03 -0.01 -0.04 6.97 6.60 3hjuA1 GLN 82 HE22 -0.31 0.01 -0.01 -0.04 7.69 7.35 3hjuA1 SER 83 H 0.19 0.41 0.03 -0.55 8.46 8.55 3hjuA1 SER 83 HA 0.31 0.07 0.86 -0.75 4.49 4.98 3hjuA1 SER 83 HB2 0.26 0.20 0.03 -0.04 3.95 4.39 3hjuA1 SER 83 HB3 0.20 -0.00 0.13 -0.04 3.93 4.22 3hjuA1 GLU 84 H 0.02 0.70 0.34 -0.55 8.60 9.11 3hjuA1 GLU 84 HA 0.06 0.15 0.58 -0.75 4.29 4.33 3hjuA1 GLU 84 HB2 -0.07 -0.07 0.12 -0.04 2.09 2.03 3hjuA1 GLU 84 HB3 -0.05 -0.08 0.08 -0.04 1.99 1.90 3hjuA1 GLU 84 HG2 -0.42 0.04 0.06 -0.04 2.34 1.98 3hjuA1 GLU 84 HG3 -0.94 0.10 0.13 -0.04 2.34 1.59 3hjuA1 GLY 85 H 0.03 0.12 0.10 -0.55 8.43 8.13 3hjuA1 GLY 85 HA2 0.03 -0.03 0.32 -0.51 4.01 3.82 3hjuA1 GLY 85 HA3 0.06 0.10 0.65 -0.51 4.01 4.30 3hjuA1 GLU 86 H 0.02 0.06 0.09 -0.55 8.60 8.22 3hjuA1 GLU 86 HA 0.00 0.05 0.47 -0.75 4.29 4.06 3hjuA1 GLU 86 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 3hjuA1 GLU 86 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 3hjuA1 GLU 86 HG2 -0.02 0.16 -0.15 -0.04 2.34 2.29 3hjuA1 GLU 86 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.34 3hjuA1 ARG 87 H -0.03 0.06 0.16 -0.55 8.46 8.09 3hjuA1 ARG 87 HA -0.10 0.28 0.35 -0.75 4.34 4.12 3hjuA1 ARG 87 HB2 -0.07 -0.07 0.15 -0.04 1.90 1.87 3hjuA1 ARG 87 HB3 -0.12 0.01 0.07 -0.04 1.80 1.71 3hjuA1 ARG 87 HG2 -0.03 -0.06 0.11 -0.04 1.67 1.65 3hjuA1 ARG 87 HG3 -0.05 -0.02 0.05 -0.04 1.67 1.61 3hjuA1 ARG 87 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.12 3hjuA1 ARG 87 HD3 -0.09 0.02 0.02 -0.04 3.22 3.14 3hjuA1 MET 88 H -0.35 0.55 0.34 -0.55 8.47 8.46 3hjuA1 MET 88 HA -0.60 0.01 0.35 -0.75 4.52 3.53 3hjuA1 MET 88 HB2 -0.32 0.09 0.06 -0.04 2.15 1.94 3hjuA1 MET 88 HB3 -0.81 -0.12 0.17 -0.04 2.03 1.24 3hjuA1 MET 88 HG2 -0.54 -0.07 0.14 -0.04 2.63 2.12 3hjuA1 MET 88 HG3 -0.30 0.04 -0.01 -0.04 2.56 2.24 3hjuA1 MET 88 HE3 -0.06 0.02 -0.14 -0.04 2.10 1.88 3hjuA1 VAL 89 H -0.06 0.46 -0.03 -0.55 8.24 8.06 3hjuA1 VAL 89 HA 0.19 0.02 0.60 -0.75 4.13 4.19 3hjuA1 VAL 89 HB 0.01 0.10 -0.23 -0.04 2.12 1.96 3hjuA1 VAL 89 HG13 0.06 -0.03 -0.24 -0.04 0.97 0.72 3hjuA1 VAL 89 HG23 0.01 0.05 -0.26 -0.04 0.95 0.70 3hjuA1 VAL 90 H 0.27 0.30 -0.00 -0.55 8.24 8.26 3hjuA1 VAL 90 HA 0.03 0.09 0.31 -0.75 4.13 3.81 3hjuA1 VAL 90 HB 0.12 0.21 -0.22 -0.04 2.12 2.19 3hjuA1 VAL 90 HG13 -0.04 -0.03 -0.29 -0.04 0.97 0.57 3hjuA1 VAL 90 HG23 -0.58 -0.04 -0.01 -0.04 0.95 0.28 3hjuA1 SER 91 H -0.04 0.14 0.08 -0.55 8.46 8.09 3hjuA1 SER 91 HA 0.01 0.12 0.43 -0.75 4.49 4.30 3hjuA1 SER 91 HB2 -0.01 0.07 0.06 -0.04 3.95 4.02 3hjuA1 SER 91 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 3hjuA1 ASP 92 H -0.10 0.14 -0.10 -0.55 8.40 7.79 3hjuA1 ASP 92 HA 0.01 0.20 0.44 -0.75 4.63 4.52 3hjuA1 ASP 92 HB2 -0.00 0.23 -0.11 -0.04 2.71 2.79 3hjuA1 ASP 92 HB3 -0.00 -0.08 -0.04 -0.04 2.70 2.54 3hjuA1 PHE 93 H 0.13 0.28 0.10 -0.55 8.34 8.30 3hjuA1 PHE 93 HA -0.23 0.06 0.19 -0.75 4.62 3.89 3hjuA1 PHE 93 HB2 -0.07 0.11 0.13 -0.04 3.15 3.29 3hjuA1 PHE 93 HB3 -0.02 0.04 -0.01 -0.04 3.06 3.04 3hjuA1 PHE 93 HD2 -0.00 0.01 -0.18 -0.04 7.28 7.06 3hjuA1 PHE 93 HE2 0.01 0.02 -0.11 -0.04 7.38 7.26 3hjuA1 PHE 93 HZ -0.05 0.04 -0.05 -0.04 7.32 7.23 3hjuA1 HIS 94 H 0.13 0.09 -0.46 -0.55 8.41 7.63 3hjuA1 HIS 94 HA 0.00 0.08 0.31 -0.75 4.63 4.27 3hjuA1 HIS 94 HB2 0.03 0.05 0.03 -0.04 3.26 3.34 3hjuA1 HIS 94 HB3 -0.02 0.02 -0.03 -0.04 3.20 3.13 3hjuA1 HIS 94 HD2 0.03 0.06 -0.02 -0.04 6.97 6.99 3hjuA1 HIS 94 HE1 -0.01 0.06 -0.03 -0.04 7.75 7.72 3hjuA1 VAL 95 H -0.16 0.54 -0.29 -0.55 8.24 7.78 3hjuA1 VAL 95 HA -0.10 0.04 0.48 -0.75 4.13 3.80 3hjuA1 VAL 95 HB -0.43 0.09 0.09 -0.04 2.12 1.83 3hjuA1 VAL 95 HG13 -0.13 -0.01 -0.09 -0.04 0.97 0.70 3hjuA1 VAL 95 HG23 -0.09 -0.01 0.06 -0.04 0.95 0.88 3hjuA1 PHE 96 H -0.55 0.52 -0.17 -0.55 8.34 7.59 3hjuA1 PHE 96 HA -0.11 0.00 0.38 -0.75 4.62 4.14 3hjuA1 PHE 96 HB2 -0.72 0.12 0.09 -0.04 3.15 2.60 3hjuA1 PHE 96 HB3 -0.52 -0.01 -0.01 -0.04 3.06 2.48 3hjuA1 PHE 96 HD2 -0.88 -0.02 0.02 -0.04 7.28 6.36 3hjuA1 PHE 96 HE2 0.09 0.11 -0.06 -0.04 7.38 7.48 3hjuA1 PHE 96 HZ 0.53 0.05 -0.14 -0.04 7.32 7.71 3hjuA1 VAL 97 H -0.26 0.19 -0.22 -0.55 8.24 7.41 3hjuA1 VAL 97 HA -0.12 0.08 0.40 -0.75 4.13 3.73 3hjuA1 VAL 97 HB -0.64 0.06 0.11 -0.04 2.12 1.61 3hjuA1 VAL 97 HG13 -0.12 0.03 -0.20 -0.04 0.97 0.64 3hjuA1 VAL 97 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.84 3hjuA1 ARG 98 H -0.41 0.65 0.01 -0.55 8.46 8.16 3hjuA1 ARG 98 HA -0.06 0.08 0.46 -0.75 4.34 4.06 3hjuA1 ARG 98 HB2 -0.04 0.05 0.10 -0.04 1.90 1.96 3hjuA1 ARG 98 HB3 -0.06 0.04 0.17 -0.04 1.80 1.90 3hjuA1 ARG 98 HG2 0.00 -0.04 -0.12 -0.04 1.67 1.48 3hjuA1 ARG 98 HG3 0.05 0.05 0.02 -0.04 1.67 1.76 3hjuA1 ARG 98 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 3hjuA1 ARG 98 HD3 0.05 0.01 -0.02 -0.04 3.22 3.21 3hjuA1 ASP 99 H -0.02 0.47 -0.30 -0.55 8.40 8.01 3hjuA1 ASP 99 HA -0.00 -0.00 0.35 -0.75 4.63 4.22 3hjuA1 ASP 99 HB2 0.15 0.11 0.14 -0.04 2.71 3.07 3hjuA1 ASP 99 HB3 -0.07 -0.01 0.01 -0.04 2.70 2.58 3hjuA1 VAL 100 H 0.05 0.51 -0.11 -0.55 8.24 8.15 3hjuA1 VAL 100 HA -0.07 -0.01 0.44 -0.75 4.13 3.74 3hjuA1 VAL 100 HB -0.16 0.12 0.13 -0.04 2.12 2.17 3hjuA1 VAL 100 HG13 -0.76 -0.01 -0.18 -0.04 0.97 -0.02 3hjuA1 VAL 100 HG23 -0.09 0.04 0.01 -0.04 0.95 0.87 3hjuA1 LEU 101 H -0.04 0.59 -0.21 -0.55 8.37 8.15 3hjuA1 LEU 101 HA 0.02 0.03 0.37 -0.75 4.35 4.01 3hjuA1 LEU 101 HB2 -0.01 0.10 0.16 -0.04 1.64 1.85 3hjuA1 LEU 101 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 3hjuA1 LEU 101 HG -0.04 0.11 0.01 -0.04 1.64 1.69 3hjuA1 LEU 101 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 3hjuA1 LEU 101 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 3hjuA1 GLN 102 H 0.03 0.55 -0.10 -0.55 8.47 8.40 3hjuA1 GLN 102 HA 0.04 0.02 0.43 -0.75 4.36 4.10 3hjuA1 GLN 102 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 3hjuA1 GLN 102 HB3 0.03 0.10 0.15 -0.04 2.02 2.25 3hjuA1 GLN 102 HG2 0.02 0.01 -0.25 -0.04 2.40 2.14 3hjuA1 GLN 102 HG3 0.01 -0.00 0.03 -0.04 2.39 2.39 3hjuA1 GLN 102 HE21 -0.06 0.43 -0.06 -0.04 6.97 7.24 3hjuA1 GLN 102 HE22 -0.03 -0.03 -0.05 -0.04 7.69 7.54 3hjuA1 HIS 103 H 0.22 0.50 -0.24 -0.55 8.41 8.34 3hjuA1 HIS 103 HA 0.17 0.02 0.23 -0.75 4.63 4.30 3hjuA1 HIS 103 HB2 0.29 0.05 0.06 -0.04 3.26 3.63 3hjuA1 HIS 103 HB3 0.28 0.07 0.05 -0.04 3.20 3.55 3hjuA1 HIS 103 HD2 0.29 -0.02 0.03 -0.04 6.97 7.22 3hjuA1 HIS 103 HE1 0.20 0.14 -0.19 -0.04 7.75 7.86 3hjuA1 VAL 104 H 0.18 0.61 -0.06 -0.55 8.24 8.42 3hjuA1 VAL 104 HA 0.41 0.00 0.50 -0.75 4.13 4.29 3hjuA1 VAL 104 HB 0.13 0.08 0.11 -0.04 2.12 2.39 3hjuA1 VAL 104 HG13 0.22 0.00 -0.19 -0.04 0.97 0.97 3hjuA1 VAL 104 HG23 0.15 0.00 -0.03 -0.04 0.95 1.02 3hjuA1 ASP 105 H 0.11 0.70 -0.13 -0.55 8.40 8.53 3hjuA1 ASP 105 HA 0.08 0.03 0.40 -0.75 4.63 4.38 3hjuA1 ASP 105 HB2 0.05 0.07 0.15 -0.04 2.71 2.94 3hjuA1 ASP 105 HB3 0.04 -0.06 0.02 -0.04 2.70 2.66 3hjuA1 SER 106 H 0.13 0.53 -0.16 -0.55 8.46 8.41 3hjuA1 SER 106 HA 0.05 -0.00 0.41 -0.75 4.49 4.19 3hjuA1 SER 106 HB2 0.19 0.11 0.11 -0.04 3.95 4.32 3hjuA1 SER 106 HB3 0.08 -0.05 -0.11 -0.04 3.93 3.81 3hjuA1 MET 107 H 0.10 0.53 -0.16 -0.55 8.47 8.40 3hjuA1 MET 107 HA 0.03 0.02 0.47 -0.75 4.52 4.28 3hjuA1 MET 107 HB2 -0.32 0.07 0.14 -0.04 2.15 2.01 3hjuA1 MET 107 HB3 -0.41 0.00 -0.04 -0.04 2.03 1.54 3hjuA1 MET 107 HG2 -0.01 -0.02 -0.02 -0.04 2.63 2.54 3hjuA1 MET 107 HG3 -1.30 -0.07 -0.06 -0.04 2.56 1.08 3hjuA1 MET 107 HE3 0.03 -0.01 -0.07 -0.04 2.10 2.01 3hjuA1 GLN 108 H 0.08 0.70 -0.07 -0.55 8.47 8.63 3hjuA1 GLN 108 HA 0.09 0.11 0.36 -0.75 4.36 4.16 3hjuA1 GLN 108 HB2 0.08 0.05 0.06 -0.04 2.15 2.30 3hjuA1 GLN 108 HB3 0.05 -0.06 -0.05 -0.04 2.02 1.93 3hjuA1 GLN 108 HG2 0.08 0.06 -0.01 -0.04 2.40 2.48 3hjuA1 GLN 108 HG3 0.13 0.09 0.02 -0.04 2.39 2.59 3hjuA1 GLN 108 HE21 -0.23 0.01 -0.01 -0.04 6.97 6.70 3hjuA1 GLN 108 HE22 -0.05 0.12 -0.00 -0.04 7.69 7.72 3hjuA1 LYS 109 H 0.04 0.41 -0.35 -0.55 8.42 7.98 3hjuA1 LYS 109 HA 0.01 -0.02 0.45 -0.75 4.32 4.01 3hjuA1 LYS 109 HB2 0.01 0.20 0.13 -0.04 1.87 2.16 3hjuA1 LYS 109 HB3 -0.01 -0.09 0.00 -0.04 1.79 1.65 3hjuA1 LYS 109 HG2 0.03 0.26 0.05 -0.04 1.46 1.76 3hjuA1 LYS 109 HG3 0.01 -0.11 0.01 -0.04 1.46 1.33 3hjuA1 LYS 109 HD2 0.00 0.00 0.06 -0.04 1.69 1.72 3hjuA1 LYS 109 HD3 0.02 0.01 -0.02 -0.04 1.68 1.66 3hjuA1 LYS 109 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.92 3hjuA1 LYS 109 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 3hjuA1 ASP 110 H 0.02 0.37 -0.24 -0.55 8.40 8.01 3hjuA1 ASP 110 HA -0.15 0.06 0.74 -0.75 4.63 4.52 3hjuA1 ASP 110 HB2 0.01 0.13 0.12 -0.04 2.71 2.93 3hjuA1 ASP 110 HB3 -0.43 -0.06 0.07 -0.04 2.70 2.24 3hjuA1 TYR 111 H 0.08 0.27 -0.51 -0.55 8.29 7.59 3hjuA1 TYR 111 HA -0.01 0.12 0.76 -0.75 4.56 4.67 3hjuA1 TYR 111 HB2 -0.02 0.01 0.06 -0.04 3.06 3.07 3hjuA1 TYR 111 HB3 0.00 -0.02 0.11 -0.04 2.98 3.03 3hjuA1 TYR 111 HD2 -0.03 0.12 -0.03 -0.04 7.15 7.16 3hjuA1 TYR 111 HE2 -0.04 -0.05 -0.02 -0.04 6.85 6.70 3hjuA1 PRO 112 HA 0.02 0.07 0.46 -0.51 4.44 4.48 3hjuA1 PRO 112 HB2 -0.01 -0.04 0.04 -0.04 2.28 2.23 3hjuA1 PRO 112 HB3 -0.01 0.02 0.14 -0.04 2.02 2.13 3hjuA1 PRO 112 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.98 3hjuA1 PRO 112 HG3 -0.03 0.00 0.04 -0.04 2.03 2.00 3hjuA1 PRO 112 HD2 -0.07 0.12 -0.17 -0.04 3.68 3.52 3hjuA1 PRO 112 HD3 -0.05 0.29 -0.37 -0.04 3.65 3.48 3hjuA1 GLY 113 H -0.00 0.08 0.17 -0.55 8.43 8.13 3hjuA1 GLY 113 HA2 -0.02 -0.05 0.37 -0.51 4.01 3.80 3hjuA1 GLY 113 HA3 0.00 0.05 0.45 -0.51 4.01 4.00 3hjuA1 LEU 114 H 0.06 0.46 -0.39 -0.55 8.37 7.94 3hjuA1 LEU 114 HA 0.04 0.15 0.67 -0.75 4.35 4.46 3hjuA1 LEU 114 HB2 0.10 0.21 0.11 -0.04 1.64 2.02 3hjuA1 LEU 114 HB3 0.06 -0.09 -0.08 -0.04 1.64 1.49 3hjuA1 LEU 114 HG 0.06 0.08 -0.25 -0.04 1.64 1.49 3hjuA1 LEU 114 HD13 0.09 0.03 -0.08 -0.04 0.93 0.93 3hjuA1 LEU 114 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.77 3hjuA1 PRO 115 HA -0.08 0.07 0.66 -0.51 4.44 4.59 3hjuA1 PRO 115 HB2 0.03 -0.06 0.02 -0.04 2.28 2.22 3hjuA1 PRO 115 HB3 -0.09 0.02 0.17 -0.04 2.02 2.09 3hjuA1 PRO 115 HG2 0.11 0.09 0.25 -0.04 2.03 2.44 3hjuA1 PRO 115 HG3 0.03 0.02 0.20 -0.04 2.03 2.23 3hjuA1 PRO 115 HD2 0.05 0.20 0.40 -0.04 3.68 4.29 3hjuA1 PRO 115 HD3 0.01 0.30 0.32 -0.04 3.65 4.24 3hjuA1 VAL 116 H -0.10 0.19 0.29 -0.55 8.24 8.07 3hjuA1 VAL 116 HA 0.21 0.33 1.11 -0.75 4.13 5.02 3hjuA1 VAL 116 HB 0.19 0.05 -0.00 -0.04 2.12 2.32 3hjuA1 VAL 116 HG13 0.01 0.00 0.06 -0.04 0.97 1.00 3hjuA1 VAL 116 HG23 0.44 -0.05 -0.15 -0.04 0.95 1.16 3hjuA1 PHE 117 H 0.42 0.95 0.45 -0.55 8.34 9.60 3hjuA1 PHE 117 HA 0.23 0.19 1.02 -0.75 4.62 5.30 3hjuA1 PHE 117 HB2 0.12 -0.00 0.07 -0.04 3.15 3.29 3hjuA1 PHE 117 HB3 0.14 -0.03 -0.08 -0.04 3.06 3.04 3hjuA1 PHE 117 HD2 0.23 0.04 -0.22 -0.04 7.28 7.29 3hjuA1 PHE 117 HE2 0.04 0.05 -0.19 -0.04 7.38 7.24 3hjuA1 PHE 117 HZ -0.05 0.20 -0.20 -0.04 7.32 7.23 3hjuA1 LEU 118 H 0.22 0.61 0.40 -0.55 8.37 9.06 3hjuA1 LEU 118 HA 0.06 0.23 1.04 -0.75 4.35 4.93 3hjuA1 LEU 118 HB2 -0.11 -0.00 0.14 -0.04 1.64 1.63 3hjuA1 LEU 118 HB3 -0.10 -0.07 0.02 -0.04 1.64 1.44 3hjuA1 LEU 118 HG -0.35 0.03 -0.26 -0.04 1.64 1.01 3hjuA1 LEU 118 HD13 -0.78 -0.01 -0.07 -0.04 0.93 0.03 3hjuA1 LEU 118 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.75 3hjuA1 LEU 119 H -0.07 0.77 0.37 -0.55 8.37 8.89 3hjuA1 LEU 119 HA -0.10 0.27 1.04 -0.75 4.35 4.80 3hjuA1 LEU 119 HB2 -0.12 0.04 -0.13 -0.04 1.64 1.40 3hjuA1 LEU 119 HB3 -0.23 -0.06 0.09 -0.04 1.64 1.40 3hjuA1 LEU 119 HG -0.17 0.07 -0.00 -0.04 1.64 1.50 3hjuA1 LEU 119 HD13 -0.22 -0.01 -0.14 -0.04 0.93 0.53 3hjuA1 LEU 119 HD23 -0.25 -0.03 -0.37 -0.04 0.89 0.20 3hjuA1 GLY 120 H -0.12 0.73 0.36 -0.55 8.43 8.85 3hjuA1 GLY 120 HA2 -0.16 0.32 1.08 -0.51 4.01 4.74 3hjuA1 GLY 120 HA3 -0.09 0.08 -0.08 -0.51 4.01 3.40 3hjuA1 HIS 121 H -0.02 0.52 0.16 -0.55 8.41 8.53 3hjuA1 HIS 121 HA -0.06 0.41 1.03 -0.75 4.63 5.25 3hjuA1 HIS 121 HB2 -0.05 0.03 -0.01 -0.04 3.26 3.19 3hjuA1 HIS 121 HB3 0.11 -0.04 0.09 -0.04 3.20 3.31 3hjuA1 HIS 121 HD2 0.27 -0.09 -0.05 -0.04 6.97 7.05 3hjuA1 HIS 121 HE1 -0.73 0.15 -0.10 -0.04 7.75 7.03 3hjuA1 SER 122 H -0.18 0.61 -0.03 -0.55 8.46 8.31 3hjuA1 SER 122 HA -0.09 0.37 0.48 -0.75 4.49 4.50 3hjuA1 SER 122 HB2 -1.10 0.06 -0.11 -0.04 3.95 2.76 3hjuA1 SER 122 HB3 -0.22 -0.16 0.16 -0.04 3.93 3.67 3hjuA1 MET 123 H -0.02 0.07 0.34 -0.55 8.47 8.31 3hjuA1 MET 123 HA 0.00 0.10 0.50 -0.75 4.52 4.36 3hjuA1 MET 123 HB2 0.07 0.02 0.21 -0.04 2.15 2.42 3hjuA1 MET 123 HB3 0.02 -0.10 0.25 -0.04 2.03 2.16 3hjuA1 MET 123 HG2 -0.05 0.05 -0.14 -0.04 2.63 2.44 3hjuA1 MET 123 HG3 0.21 0.02 0.07 -0.04 2.56 2.82 3hjuA1 MET 123 HE3 -0.45 0.01 -0.17 -0.04 2.10 1.44 3hjuA1 GLY 124 H -0.06 0.41 -0.17 -0.55 8.43 8.06 3hjuA1 GLY 124 HA2 -0.11 0.04 0.23 -0.51 4.01 3.66 3hjuA1 GLY 124 HA3 -0.06 0.23 -0.02 -0.51 4.01 3.65 3hjuA1 GLY 125 H -0.07 0.13 -1.06 -0.55 8.43 6.89 3hjuA1 GLY 125 HA2 -0.08 0.09 0.36 -0.51 4.01 3.87 3hjuA1 GLY 125 HA3 -0.07 0.02 0.01 -0.51 4.01 3.46 3hjuA1 ALA 126 H -0.04 0.26 -0.13 -0.55 8.40 7.95 3hjuA1 ALA 126 HA -0.05 0.12 0.55 -0.75 4.34 4.20 3hjuA1 ALA 126 HB3 -0.03 0.10 0.09 -0.04 1.41 1.52 3hjuA1 ILE 127 H 0.02 0.49 -0.21 -0.55 8.25 7.99 3hjuA1 ILE 127 HA 0.08 0.00 0.36 -0.75 4.18 3.87 3hjuA1 ILE 127 HB -0.10 0.13 0.09 -0.04 1.89 1.97 3hjuA1 ILE 127 HG12 -0.24 -0.07 -0.06 -0.04 1.49 1.08 3hjuA1 ILE 127 HG13 0.06 0.10 -0.00 -0.04 1.21 1.34 3hjuA1 ILE 127 HG23 -0.09 -0.02 -0.21 -0.04 0.93 0.57 3hjuA1 ILE 127 HD13 -0.87 -0.01 -0.11 -0.04 0.88 -0.15 3hjuA1 ALA 128 H -0.06 0.43 -0.28 -0.55 8.40 7.93 3hjuA1 ALA 128 HA -0.14 0.02 0.29 -0.75 4.34 3.75 3hjuA1 ALA 128 HB3 -0.10 0.03 -0.03 -0.04 1.41 1.26 3hjuA1 ILE 129 H -0.08 0.51 -0.21 -0.55 8.25 7.92 3hjuA1 ILE 129 HA -0.09 0.05 0.39 -0.75 4.18 3.77 3hjuA1 ILE 129 HB -0.07 0.06 0.15 -0.04 1.89 1.99 3hjuA1 ILE 129 HG12 -0.18 0.02 -0.05 -0.04 1.49 1.24 3hjuA1 ILE 129 HG13 -0.15 -0.03 -0.03 -0.04 1.21 0.96 3hjuA1 ILE 129 HG23 -0.06 0.00 -0.19 -0.04 0.93 0.64 3hjuA1 ILE 129 HD13 -0.14 -0.02 -0.17 -0.04 0.88 0.51 3hjuA1 LEU 130 H -0.01 0.58 -0.18 -0.55 8.37 8.21 3hjuA1 LEU 130 HA 0.02 0.06 0.35 -0.75 4.35 4.03 3hjuA1 LEU 130 HB2 0.06 0.06 0.09 -0.04 1.64 1.80 3hjuA1 LEU 130 HB3 0.08 -0.07 -0.03 -0.04 1.64 1.57 3hjuA1 LEU 130 HG 0.05 0.20 0.00 -0.04 1.64 1.85 3hjuA1 LEU 130 HD13 0.20 -0.04 -0.09 -0.04 0.93 0.96 3hjuA1 LEU 130 HD23 0.02 -0.01 -0.24 -0.04 0.89 0.62 3hjuA1 THR 131 H -0.07 0.57 -0.20 -0.55 8.28 8.04 3hjuA1 THR 131 HA -0.03 -0.01 0.44 -0.75 4.39 4.04 3hjuA1 THR 131 HB -0.24 0.08 0.09 -0.04 4.32 4.21 3hjuA1 THR 131 HG23 -0.15 -0.01 -0.17 -0.04 1.22 0.86 3hjuA1 ALA 132 H -0.15 0.67 -0.11 -0.55 8.40 8.26 3hjuA1 ALA 132 HA 0.07 0.03 0.40 -0.75 4.34 4.08 3hjuA1 ALA 132 HB3 -0.06 -0.00 0.06 -0.04 1.41 1.38 3hjuA1 ALA 133 H 0.01 0.45 -0.29 -0.55 8.40 8.02 3hjuA1 ALA 133 HA 0.06 0.04 0.23 -0.75 4.34 3.91 3hjuA1 ALA 133 HB3 0.03 -0.00 0.03 -0.04 1.41 1.42 3hjuA1 GLU 134 H 0.05 0.40 -0.25 -0.55 8.60 8.26 3hjuA1 GLU 134 HA 0.06 0.01 0.56 -0.75 4.29 4.16 3hjuA1 GLU 134 HB2 0.08 0.01 0.11 -0.04 2.09 2.25 3hjuA1 GLU 134 HB3 0.07 0.10 0.03 -0.04 1.99 2.14 3hjuA1 GLU 134 HG2 0.06 0.01 -0.03 -0.04 2.34 2.34 3hjuA1 GLU 134 HG3 0.07 -0.01 0.10 -0.04 2.34 2.46 3hjuA1 ARG 135 H 0.13 0.33 -0.53 -0.55 8.46 7.84 3hjuA1 ARG 135 HA 0.05 0.17 0.69 -0.75 4.34 4.50 3hjuA1 ARG 135 HB2 0.07 -0.02 0.12 -0.04 1.90 2.02 3hjuA1 ARG 135 HB3 -0.07 -0.05 0.12 -0.04 1.80 1.76 3hjuA1 ARG 135 HG2 -0.01 0.20 0.05 -0.04 1.67 1.87 3hjuA1 ARG 135 HG3 -0.01 -0.08 -0.33 -0.04 1.67 1.21 3hjuA1 ARG 135 HD2 -0.56 -0.03 -0.03 -0.04 3.22 2.56 3hjuA1 ARG 135 HD3 -0.16 0.01 -0.00 -0.04 3.22 3.03 3hjuA1 PRO 136 HA 0.12 -0.02 0.52 -0.51 4.44 4.55 3hjuA1 PRO 136 HB2 0.06 -0.01 0.03 -0.04 2.28 2.31 3hjuA1 PRO 136 HB3 0.07 0.10 0.17 -0.04 2.02 2.32 3hjuA1 PRO 136 HG2 0.05 -0.04 0.09 -0.04 2.03 2.08 3hjuA1 PRO 136 HG3 0.05 0.06 0.09 -0.04 2.03 2.18 3hjuA1 PRO 136 HD2 0.05 0.10 -0.10 -0.04 3.68 3.70 3hjuA1 PRO 136 HD3 0.07 0.50 -0.16 -0.04 3.65 4.01 3hjuA1 GLY 137 H 0.10 0.09 0.20 -0.55 8.43 8.27 3hjuA1 GLY 137 HA2 0.05 0.02 0.33 -0.51 4.01 3.90 3hjuA1 GLY 137 HA3 0.03 0.09 0.50 -0.51 4.01 4.12 3hjuA1 HIS 138 H 0.15 0.47 -0.33 -0.55 8.41 8.16 3hjuA1 HIS 138 HA -0.14 0.08 0.35 -0.75 4.63 4.16 3hjuA1 HIS 138 HB2 -0.12 -0.01 -0.01 -0.04 3.26 3.08 3hjuA1 HIS 138 HB3 -0.29 0.07 0.14 -0.04 3.20 3.07 3hjuA1 HIS 138 HD2 -1.53 -0.04 -0.26 -0.04 6.97 5.10 3hjuA1 HIS 138 HE1 -0.11 -0.03 -0.03 -0.04 7.75 7.54 3hjuA1 PHE 139 H 0.29 0.04 0.03 -0.55 8.34 8.15 3hjuA1 PHE 139 HA -0.01 0.23 0.97 -0.75 4.62 5.06 3hjuA1 PHE 139 HB2 0.05 -0.07 0.06 -0.04 3.15 3.15 3hjuA1 PHE 139 HB3 0.01 0.02 0.10 -0.04 3.06 3.15 3hjuA1 PHE 139 HD2 0.08 0.06 -0.07 -0.04 7.28 7.31 3hjuA1 PHE 139 HE2 0.02 0.05 -0.13 -0.04 7.38 7.27 3hjuA1 PHE 139 HZ -0.07 -0.04 -0.15 -0.04 7.32 7.01 3hjuA1 ALA 140 H -0.15 0.60 0.40 -0.55 8.40 8.69 3hjuA1 ALA 140 HA -0.14 0.11 0.43 -0.75 4.34 3.98 3hjuA1 ALA 140 HB3 -0.70 0.00 0.07 -0.04 1.41 0.75 3hjuA1 GLY 141 H -0.04 0.13 0.02 -0.55 8.43 7.99 3hjuA1 GLY 141 HA2 0.35 0.27 0.44 -0.51 4.01 4.56 3hjuA1 GLY 141 HA3 0.60 0.04 0.36 -0.51 4.01 4.50 3hjuA1 MET 142 H 0.43 0.68 0.38 -0.55 8.47 9.41 3hjuA1 MET 142 HA 0.12 0.25 1.01 -0.75 4.52 5.14 3hjuA1 MET 142 HB2 0.04 0.00 -0.18 -0.04 2.15 1.97 3hjuA1 MET 142 HB3 0.13 0.09 0.03 -0.04 2.03 2.24 3hjuA1 MET 142 HG2 -0.08 -0.06 -0.29 -0.04 2.63 2.15 3hjuA1 MET 142 HG3 -0.07 -0.05 -0.12 -0.04 2.56 2.27 3hjuA1 MET 142 HE3 -0.15 0.08 -0.21 -0.04 2.10 1.78 3hjuA1 VAL 143 H -0.04 0.73 0.44 -0.55 8.24 8.82 3hjuA1 VAL 143 HA -0.38 0.24 1.14 -0.75 4.13 4.38 3hjuA1 VAL 143 HB -0.15 -0.05 0.20 -0.04 2.12 2.08 3hjuA1 VAL 143 HG13 -0.23 -0.03 -0.21 -0.04 0.97 0.46 3hjuA1 VAL 143 HG23 -0.30 0.01 -0.12 -0.04 0.95 0.51 3hjuA1 LEU 144 H -0.17 0.81 0.34 -0.55 8.37 8.80 3hjuA1 LEU 144 HA -0.11 0.24 1.12 -0.75 4.35 4.85 3hjuA1 LEU 144 HB2 -0.14 -0.01 0.18 -0.04 1.64 1.64 3hjuA1 LEU 144 HB3 -0.12 -0.09 -0.02 -0.04 1.64 1.37 3hjuA1 LEU 144 HG -0.16 0.03 -0.32 -0.04 1.64 1.15 3hjuA1 LEU 144 HD13 -0.34 0.01 -0.14 -0.04 0.93 0.42 3hjuA1 LEU 144 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.59 3hjuA1 ILE 145 H -0.05 0.71 0.34 -0.55 8.25 8.70 3hjuA1 ILE 145 HA -0.02 0.25 1.11 -0.75 4.18 4.76 3hjuA1 ILE 145 HB 0.02 -0.09 0.17 -0.04 1.89 1.95 3hjuA1 ILE 145 HG12 -0.11 0.07 -0.14 -0.04 1.49 1.26 3hjuA1 ILE 145 HG13 -0.13 0.05 -0.26 -0.04 1.21 0.83 3hjuA1 ILE 145 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 3hjuA1 ILE 145 HD13 -0.31 -0.02 -0.13 -0.04 0.88 0.38 3hjuA1 SER 146 H 0.01 0.75 0.34 -0.55 8.46 9.02 3hjuA1 SER 146 HA 0.02 0.07 0.44 -0.75 4.49 4.26 3hjuA1 SER 146 HB2 -0.20 -0.10 0.31 -0.04 3.95 3.92 3hjuA1 SER 146 HB3 0.10 -0.04 0.25 -0.04 3.93 4.20 3hjuA1 PRO 147 HA -0.06 -0.06 0.44 -0.51 4.44 4.24 3hjuA1 PRO 147 HB2 -0.09 0.14 -0.36 -0.04 2.28 1.94 3hjuA1 PRO 147 HB3 -0.09 0.01 -0.13 -0.04 2.02 1.77 3hjuA1 PRO 147 HG2 -0.08 0.01 -0.14 -0.04 2.03 1.79 3hjuA1 PRO 147 HG3 -0.12 0.13 -0.11 -0.04 2.03 1.88 3hjuA1 PRO 147 HD2 -0.04 0.07 0.07 -0.04 3.68 3.75 3hjuA1 PRO 147 HD3 -0.05 0.09 -0.33 -0.04 3.65 3.32 3hjuA1 LEU 148 H -0.05 0.45 0.12 -0.55 8.37 8.34 3hjuA1 LEU 148 HA -0.03 0.06 0.59 -0.75 4.35 4.21 3hjuA1 LEU 148 HB2 -0.03 -0.11 -0.12 -0.04 1.64 1.34 3hjuA1 LEU 148 HB3 -0.05 -0.00 0.04 -0.04 1.64 1.59 3hjuA1 LEU 148 HG -0.09 0.06 -0.36 -0.04 1.64 1.21 3hjuA1 LEU 148 HD13 -0.05 -0.01 0.00 -0.04 0.93 0.83 3hjuA1 LEU 148 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.73 3hjuA1 VAL 149 H -0.05 -0.02 0.17 -0.55 8.24 7.80 3hjuA1 VAL 149 HA -0.07 0.22 0.76 -0.75 4.13 4.28 3hjuA1 VAL 149 HB -0.06 0.06 -0.01 -0.04 2.12 2.07 3hjuA1 VAL 149 HG13 -0.09 0.02 -0.46 -0.04 0.97 0.40 3hjuA1 VAL 149 HG23 -0.04 0.05 -0.22 -0.04 0.95 0.69 3hjuA1 LEU 150 H -0.04 -0.01 0.17 -0.55 8.37 7.94 3hjuA1 LEU 150 HA -0.03 0.23 0.85 -0.75 4.35 4.64 3hjuA1 LEU 150 HB2 -0.02 -0.14 0.05 -0.04 1.64 1.48 3hjuA1 LEU 150 HB3 -0.02 0.12 -0.22 -0.04 1.64 1.48 3hjuA1 LEU 150 HG -0.01 0.07 -0.03 -0.04 1.64 1.64 3hjuA1 LEU 150 HD13 -0.01 0.04 -0.13 -0.04 0.93 0.79 3hjuA1 LEU 150 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.71 3hjuA1 ALA 151 H -0.03 0.17 0.08 -0.55 8.40 8.08 3hjuA1 ALA 151 HA -0.04 0.06 0.69 -0.75 4.34 4.29 3hjuA1 ALA 151 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 3hjuA1 ASN 152 H -0.03 0.10 0.14 -0.55 8.53 8.20 3hjuA1 ASN 152 HA -0.02 0.13 0.61 -0.75 4.76 4.73 3hjuA1 ASN 152 HB2 -0.01 -0.04 0.11 -0.04 2.88 2.90 3hjuA1 ASN 152 HB3 -0.01 -0.03 0.08 -0.04 2.79 2.79 3hjuA1 ASN 152 HD21 -0.03 0.04 0.08 -0.04 7.03 7.08 3hjuA1 ASN 152 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.73 3hjuA1 PRO 153 HA 0.00 0.13 0.37 -0.51 4.44 4.43 3hjuA1 PRO 153 HB2 0.00 -0.03 0.10 -0.04 2.28 2.31 3hjuA1 PRO 153 HB3 0.00 0.07 0.08 -0.04 2.02 2.12 3hjuA1 PRO 153 HG2 -0.00 0.05 0.11 -0.04 2.03 2.14 3hjuA1 PRO 153 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 3hjuA1 PRO 153 HD2 -0.01 0.09 0.24 -0.04 3.68 3.96 3hjuA1 PRO 153 HD3 -0.01 0.18 0.21 -0.04 3.65 3.99 3hjuA1 GLU 154 H 0.01 0.13 -0.08 -0.55 8.60 8.12 3hjuA1 GLU 154 HA 0.02 0.08 0.38 -0.75 4.29 4.02 3hjuA1 GLU 154 HB2 0.04 0.01 0.04 -0.04 2.09 2.13 3hjuA1 GLU 154 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 3hjuA1 GLU 154 HG2 0.01 -0.13 -0.04 -0.04 2.34 2.14 3hjuA1 GLU 154 HG3 0.02 0.02 -0.25 -0.04 2.34 2.08 3hjuA1 SER 155 H 0.00 0.34 -0.84 -0.55 8.46 7.42 3hjuA1 SER 155 HA 0.01 0.01 -0.20 -0.75 4.49 3.55 3hjuA1 SER 155 HB2 -0.01 0.30 -0.01 -0.04 3.95 4.19 3hjuA1 SER 155 HB3 -0.02 0.00 -0.08 -0.04 3.93 3.79 3hjuA1 ALA 156 H 0.01 0.24 -0.11 -0.55 8.40 7.99 3hjuA1 ALA 156 HA -0.01 0.22 0.79 -0.75 4.34 4.58 3hjuA1 ALA 156 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 3hjuA1 THR 157 H 0.03 0.27 0.02 -0.55 8.28 8.06 3hjuA1 THR 157 HA 0.03 0.14 0.54 -0.75 4.39 4.35 3hjuA1 THR 157 HB 0.08 -0.05 0.19 -0.04 4.32 4.50 3hjuA1 THR 157 HG23 0.05 0.09 0.10 -0.04 1.22 1.42 3hjuA1 THR 158 H 0.05 0.18 0.20 -0.55 8.28 8.16 3hjuA1 THR 158 HA 0.01 0.16 0.44 -0.75 4.39 4.25 3hjuA1 THR 158 HB 0.03 0.04 0.05 -0.04 4.32 4.40 3hjuA1 THR 158 HG23 0.02 0.03 0.08 -0.04 1.22 1.31 3hjuA1 PHE 159 H 0.20 0.07 -0.11 -0.55 8.34 7.94 3hjuA1 PHE 159 HA -0.00 0.12 0.49 -0.75 4.62 4.47 3hjuA1 PHE 159 HB2 -0.00 0.05 0.08 -0.04 3.15 3.24 3hjuA1 PHE 159 HB3 -0.00 -0.05 0.08 -0.04 3.06 3.04 3hjuA1 PHE 159 HD2 -0.00 -0.02 -0.05 -0.04 7.28 7.17 3hjuA1 PHE 159 HE2 -0.00 0.02 -0.05 -0.04 7.38 7.31 3hjuA1 PHE 159 HZ 0.00 0.03 -0.04 -0.04 7.32 7.27 3hjuA1 LYS 160 H 0.11 0.07 -0.24 -0.55 8.42 7.80 3hjuA1 LYS 160 HA -0.35 0.05 0.40 -0.75 4.32 3.68 3hjuA1 LYS 160 HB2 0.01 0.07 -0.08 -0.04 1.87 1.82 3hjuA1 LYS 160 HB3 -0.03 0.06 -0.09 -0.04 1.79 1.70 3hjuA1 LYS 160 HG2 0.25 -0.14 0.01 -0.04 1.46 1.55 3hjuA1 LYS 160 HG3 0.08 0.25 -0.06 -0.04 1.46 1.69 3hjuA1 LYS 160 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 3hjuA1 LYS 160 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 3hjuA1 LYS 160 HE2 0.24 -0.02 -0.02 -0.04 2.99 3.14 3hjuA1 LYS 160 HE3 0.09 -0.00 -0.06 -0.04 2.99 2.98 3hjuA1 VAL 161 H -0.05 0.56 -0.21 -0.55 8.24 8.00 3hjuA1 VAL 161 HA -0.06 0.04 0.51 -0.75 4.13 3.86 3hjuA1 VAL 161 HB -0.03 0.06 0.10 -0.04 2.12 2.20 3hjuA1 VAL 161 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.74 3hjuA1 VAL 161 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.90 3hjuA1 LEU 162 H -0.10 0.54 -0.18 -0.55 8.37 8.08 3hjuA1 LEU 162 HA -0.06 0.04 0.54 -0.75 4.35 4.11 3hjuA1 LEU 162 HB2 -0.04 0.00 0.12 -0.04 1.64 1.69 3hjuA1 LEU 162 HB3 -0.10 0.08 0.20 -0.04 1.64 1.78 3hjuA1 LEU 162 HG -0.08 -0.01 -0.21 -0.04 1.64 1.30 3hjuA1 LEU 162 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 3hjuA1 LEU 162 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 3hjuA1 ALA 163 H -0.33 0.59 -0.13 -0.55 8.40 7.98 3hjuA1 ALA 163 HA -0.17 -0.00 0.35 -0.75 4.34 3.76 3hjuA1 ALA 163 HB3 -0.42 0.02 0.08 -0.04 1.41 1.05 3hjuA1 ALA 164 H -0.12 0.54 -0.19 -0.55 8.40 8.08 3hjuA1 ALA 164 HA -0.05 0.01 0.51 -0.75 4.34 4.05 3hjuA1 ALA 164 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 3hjuA1 LYS 165 H -0.06 0.60 -0.12 -0.55 8.42 8.29 3hjuA1 LYS 165 HA -0.02 0.01 0.43 -0.75 4.32 3.99 3hjuA1 LYS 165 HB2 -0.03 0.03 0.00 -0.04 1.87 1.84 3hjuA1 LYS 165 HB3 -0.02 -0.05 0.08 -0.04 1.79 1.76 3hjuA1 LYS 165 HG2 -0.04 0.47 0.26 -0.04 1.46 2.11 3hjuA1 LYS 165 HG3 -0.03 -0.08 0.03 -0.04 1.46 1.34 3hjuA1 LYS 165 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.59 3hjuA1 LYS 165 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.59 3hjuA1 LYS 165 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 3hjuA1 LYS 165 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 3hjuA1 VAL 166 H -0.05 0.59 -0.12 -0.55 8.24 8.10 3hjuA1 VAL 166 HA -0.02 0.03 0.49 -0.75 4.13 3.87 3hjuA1 VAL 166 HB -0.05 0.13 0.18 -0.04 2.12 2.34 3hjuA1 VAL 166 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 3hjuA1 VAL 166 HG23 -0.04 0.05 0.03 -0.04 0.95 0.95 3hjuA1 LEU 167 H -0.04 0.49 -0.19 -0.55 8.37 8.09 3hjuA1 LEU 167 HA -0.01 -0.02 0.34 -0.75 4.35 3.91 3hjuA1 LEU 167 HB2 -0.03 0.20 0.20 -0.04 1.64 1.97 3hjuA1 LEU 167 HB3 -0.02 0.11 0.14 -0.04 1.64 1.82 3hjuA1 LEU 167 HG -0.00 -0.03 -0.01 -0.04 1.64 1.56 3hjuA1 LEU 167 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 3hjuA1 LEU 167 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 3hjuA1 ASN 168 H -0.01 0.54 -0.21 -0.55 8.53 8.30 3hjuA1 ASN 168 HA 0.01 -0.05 0.19 -0.75 4.76 4.15 3hjuA1 ASN 168 HB2 0.00 0.04 0.03 -0.04 2.88 2.91 3hjuA1 ASN 168 HB3 -0.00 0.14 0.09 -0.04 2.79 2.98 3hjuA1 ASN 168 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 3hjuA1 ASN 168 HD22 0.00 0.06 -0.07 -0.04 7.74 7.69 3hjuA1 LEU 169 H -0.01 0.40 -0.36 -0.55 8.37 7.85 3hjuA1 LEU 169 HA 0.00 -0.00 0.53 -0.75 4.35 4.13 3hjuA1 LEU 169 HB2 -0.01 0.27 0.19 -0.04 1.64 2.06 3hjuA1 LEU 169 HB3 -0.00 -0.05 -0.05 -0.04 1.64 1.50 3hjuA1 LEU 169 HG -0.00 -0.05 0.07 -0.04 1.64 1.62 3hjuA1 LEU 169 HD13 -0.00 0.03 0.02 -0.04 0.93 0.94 3hjuA1 LEU 169 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 3hjuA1 VAL 170 H -0.00 0.31 -0.17 -0.55 8.24 7.83 3hjuA1 VAL 170 HA 0.00 0.23 1.14 -0.75 4.13 4.75 3hjuA1 VAL 170 HB 0.00 -0.05 0.05 -0.04 2.12 2.08 3hjuA1 VAL 170 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.86 3hjuA1 VAL 170 HG23 -0.00 0.02 0.02 -0.04 0.95 0.95 3hjuA1 LEU 171 H 0.00 0.71 0.10 -0.55 8.37 8.64 3hjuA1 LEU 171 HA 0.01 0.17 0.85 -0.75 4.35 4.63 3hjuA1 LEU 171 HB2 0.00 0.06 0.15 -0.04 1.64 1.81 3hjuA1 LEU 171 HB3 0.01 -0.19 0.20 -0.04 1.64 1.62 3hjuA1 LEU 171 HG 0.01 -0.04 0.02 -0.04 1.64 1.59 3hjuA1 LEU 171 HD13 0.01 0.04 0.03 -0.04 0.93 0.96 3hjuA1 LEU 171 HD23 0.00 0.02 -0.20 -0.04 0.89 0.67 3hjuA1 PRO 172 HA 0.02 0.01 0.46 -0.51 4.44 4.42 3hjuA1 PRO 172 HB2 0.03 -0.08 0.05 -0.04 2.28 2.24 3hjuA1 PRO 172 HB3 0.02 0.19 0.17 -0.04 2.02 2.36 3hjuA1 PRO 172 HG2 0.01 -0.07 0.05 -0.04 2.03 1.99 3hjuA1 PRO 172 HG3 0.01 0.10 0.03 -0.04 2.03 2.13 3hjuA1 PRO 172 HD2 0.01 0.13 -0.03 -0.04 3.68 3.75 3hjuA1 PRO 172 HD3 0.01 0.29 -0.38 -0.04 3.65 3.53 3hjuA1 ASN 173 H 0.02 0.16 -0.25 -0.55 8.53 7.91 3hjuA1 ASN 173 HA 0.03 0.12 0.88 -0.75 4.76 5.04 3hjuA1 ASN 173 HB2 0.01 0.03 0.03 -0.04 2.88 2.91 3hjuA1 ASN 173 HB3 0.01 0.02 0.15 -0.04 2.79 2.93 3hjuA1 ASN 173 HD21 0.01 0.01 -0.04 -0.04 7.03 6.98 3hjuA1 ASN 173 HD22 0.01 0.03 -0.00 -0.04 7.74 7.74 3hjuA1 LEU 174 H 0.02 0.45 -0.32 -0.55 8.37 7.97 3hjuA1 LEU 174 HA 0.01 0.02 0.55 -0.75 4.35 4.17 3hjuA1 LEU 174 HB2 0.01 -0.01 0.13 -0.04 1.64 1.72 3hjuA1 LEU 174 HB3 0.01 0.08 0.14 -0.04 1.64 1.84 3hjuA1 LEU 174 HG 0.01 0.02 -0.40 -0.04 1.64 1.24 3hjuA1 LEU 174 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 3hjuA1 LEU 174 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3hjuA1 SER 175 H 0.01 0.11 0.19 -0.55 8.46 8.23 3hjuA1 SER 175 HA 0.03 0.21 0.32 -0.75 4.49 4.30 3hjuA1 SER 175 HB2 0.01 0.10 0.04 -0.04 3.95 4.06 3hjuA1 SER 175 HB3 0.01 0.01 0.18 -0.04 3.93 4.09 3hjuA1 LEU 176 H 0.04 0.79 0.25 -0.55 8.37 8.90 3hjuA1 LEU 176 HA 0.02 0.08 0.55 -0.75 4.35 4.25 3hjuA1 LEU 176 HB2 0.04 -0.00 0.12 -0.04 1.64 1.75 3hjuA1 LEU 176 HB3 0.02 -0.03 0.18 -0.04 1.64 1.78 3hjuA1 LEU 176 HG 0.02 -0.03 0.03 -0.04 1.64 1.62 3hjuA1 LEU 176 HD13 0.03 0.03 -0.06 -0.04 0.93 0.88 3hjuA1 LEU 176 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 3hjuA1 GLY 177 H 0.02 -0.08 -0.67 -0.55 8.43 7.16 3hjuA1 GLY 177 HA2 0.02 0.02 0.33 -0.51 4.01 3.86 3hjuA1 GLY 177 HA3 0.01 0.19 0.67 -0.51 4.01 4.38 3hjuA1 PRO 178 HA 0.03 0.04 0.46 -0.51 4.44 4.46 3hjuA1 PRO 178 HB2 0.03 0.14 0.01 -0.04 2.28 2.42 3hjuA1 PRO 178 HB3 0.03 0.17 0.12 -0.04 2.02 2.29 3hjuA1 PRO 178 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 3hjuA1 PRO 178 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 3hjuA1 PRO 178 HD2 0.01 0.13 0.23 -0.04 3.68 4.01 3hjuA1 PRO 178 HD3 0.02 -0.01 0.16 -0.04 3.65 3.78 3hjuA1 ILE 179 H 0.04 0.14 0.11 -0.55 8.25 7.99 3hjuA1 ILE 179 HA 0.00 0.19 0.69 -0.75 4.18 4.30 3hjuA1 ILE 179 HB 0.01 0.02 0.06 -0.04 1.89 1.94 3hjuA1 ILE 179 HG12 -0.05 -0.03 -0.02 -0.04 1.49 1.35 3hjuA1 ILE 179 HG13 -0.04 -0.16 0.11 -0.04 1.21 1.09 3hjuA1 ILE 179 HG23 0.01 -0.01 -0.32 -0.04 0.93 0.57 3hjuA1 ILE 179 HD13 -0.02 0.04 0.01 -0.04 0.88 0.86 3hjuA1 ASP 180 H -0.02 0.15 0.13 -0.55 8.40 8.10 3hjuA1 ASP 180 HA 0.00 0.18 0.80 -0.75 4.63 4.86 3hjuA1 ASP 180 HB2 -0.01 0.13 0.11 -0.04 2.71 2.89 3hjuA1 ASP 180 HB3 -0.04 -0.03 0.23 -0.04 2.70 2.83 3hjuA1 SER 181 H 0.02 0.30 0.14 -0.55 8.46 8.37 3hjuA1 SER 181 HA -0.08 0.06 0.19 -0.75 4.49 3.90 3hjuA1 SER 181 HB2 -0.04 -0.00 0.10 -0.04 3.95 3.97 3hjuA1 SER 181 HB3 0.12 0.11 0.05 -0.04 3.93 4.16 3hjuA1 SER 182 H -0.02 0.05 -0.53 -0.55 8.46 7.42 3hjuA1 SER 182 HA 0.01 0.13 0.57 -0.75 4.49 4.45 3hjuA1 SER 182 HB2 0.03 0.04 0.07 -0.04 3.95 4.05 3hjuA1 SER 182 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 3hjuA1 VAL 183 H -0.10 0.49 -0.15 -0.55 8.24 7.92 3hjuA1 VAL 183 HA -0.46 0.16 0.73 -0.75 4.13 3.81 3hjuA1 VAL 183 HB -0.26 -0.11 0.14 -0.04 2.12 1.84 3hjuA1 VAL 183 HG13 -0.15 0.02 0.04 -0.04 0.97 0.84 3hjuA1 VAL 183 HG23 -0.12 0.08 -0.10 -0.04 0.95 0.76 3hjuA1 LEU 184 H -0.08 0.43 -0.46 -0.55 8.37 7.71 3hjuA1 LEU 184 HA 0.02 -0.06 0.39 -0.75 4.35 3.94 3hjuA1 LEU 184 HB2 -0.14 0.25 0.18 -0.04 1.64 1.89 3hjuA1 LEU 184 HB3 -0.15 -0.07 -0.00 -0.04 1.64 1.37 3hjuA1 LEU 184 HG -0.22 -0.03 0.08 -0.04 1.64 1.44 3hjuA1 LEU 184 HD13 -1.02 0.02 0.03 -0.04 0.93 -0.08 3hjuA1 LEU 184 HD23 -0.09 -0.03 -0.03 -0.04 0.89 0.71 3hjuA1 SER 185 H 0.12 0.44 -0.14 -0.55 8.46 8.34 3hjuA1 SER 185 HA 0.15 -0.06 0.64 -0.75 4.49 4.46 3hjuA1 SER 185 HB2 -0.04 0.11 -0.19 -0.04 3.95 3.78 3hjuA1 SER 185 HB3 -0.01 0.05 -0.08 -0.04 3.93 3.84 3hjuA1 ARG 186 H -0.17 0.03 0.14 -0.55 8.46 7.91 3hjuA1 ARG 186 HA -0.03 0.24 0.62 -0.75 4.34 4.41 3hjuA1 ARG 186 HB2 -0.27 -0.15 0.09 -0.04 1.90 1.54 3hjuA1 ARG 186 HB3 -0.20 0.05 0.12 -0.04 1.80 1.73 3hjuA1 ARG 186 HG2 -0.75 0.09 0.06 -0.04 1.67 1.03 3hjuA1 ARG 186 HG3 -1.73 -0.09 0.05 -0.04 1.67 -0.14 3hjuA1 ARG 186 HD2 -0.29 0.00 0.04 -0.04 3.22 2.93 3hjuA1 ARG 186 HD3 -0.57 0.27 0.08 -0.04 3.22 2.96 3hjuA1 ASN 187 H -0.06 0.04 -0.25 -0.55 8.53 7.72 3hjuA1 ASN 187 HA -0.04 0.11 0.63 -0.75 4.76 4.70 3hjuA1 ASN 187 HB2 -0.07 -0.03 -0.43 -0.04 2.88 2.31 3hjuA1 ASN 187 HB3 -0.05 0.15 0.08 -0.04 2.79 2.92 3hjuA1 ASN 187 HD21 -0.05 0.01 -0.05 -0.04 7.03 6.89 3hjuA1 ASN 187 HD22 -0.07 0.40 -0.14 -0.04 7.74 7.89 3hjuA1 LYS 188 H -0.01 0.27 0.14 -0.55 8.42 8.26 3hjuA1 LYS 188 HA 0.01 0.12 0.29 -0.75 4.32 3.99 3hjuA1 LYS 188 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.94 3hjuA1 LYS 188 HB3 0.01 0.04 -0.01 -0.04 1.79 1.78 3hjuA1 LYS 188 HG2 0.02 0.02 0.02 -0.04 1.46 1.47 3hjuA1 LYS 188 HG3 0.01 0.08 0.07 -0.04 1.46 1.57 3hjuA1 LYS 188 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 3hjuA1 LYS 188 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 3hjuA1 LYS 188 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 3hjuA1 LYS 188 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 3hjuA1 THR 189 H -0.01 0.08 -0.18 -0.55 8.28 7.62 3hjuA1 THR 189 HA 0.00 0.14 0.58 -0.75 4.39 4.36 3hjuA1 THR 189 HB -0.02 -0.02 0.03 -0.04 4.32 4.27 3hjuA1 THR 189 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 3hjuA1 GLU 190 H -0.02 0.12 -0.27 -0.55 8.60 7.87 3hjuA1 GLU 190 HA -0.01 0.07 0.43 -0.75 4.29 4.03 3hjuA1 GLU 190 HB2 -0.04 0.12 0.09 -0.04 2.09 2.22 3hjuA1 GLU 190 HB3 -0.05 -0.02 0.02 -0.04 1.99 1.90 3hjuA1 GLU 190 HG2 -0.05 -0.12 -0.03 -0.04 2.34 2.10 3hjuA1 GLU 190 HG3 -0.08 0.12 0.01 -0.04 2.34 2.34 3hjuA1 VAL 191 H 0.01 0.37 -0.19 -0.55 8.24 7.87 3hjuA1 VAL 191 HA 0.03 0.03 0.57 -0.75 4.13 4.01 3hjuA1 VAL 191 HB 0.03 0.11 0.08 -0.04 2.12 2.30 3hjuA1 VAL 191 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.72 3hjuA1 VAL 191 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 3hjuA1 ASP 192 H 0.03 0.45 -0.23 -0.55 8.40 8.10 3hjuA1 ASP 192 HA 0.05 0.04 0.42 -0.75 4.63 4.39 3hjuA1 ASP 192 HB2 0.02 0.09 0.21 -0.04 2.71 2.98 3hjuA1 ASP 192 HB3 0.02 -0.01 0.00 -0.04 2.70 2.68 3hjuA1 ILE 193 H 0.04 0.43 -0.19 -0.55 8.25 7.98 3hjuA1 ILE 193 HA 0.02 0.07 0.37 -0.75 4.18 3.88 3hjuA1 ILE 193 HB 0.03 0.03 0.17 -0.04 1.89 2.08 3hjuA1 ILE 193 HG12 0.01 0.00 -0.01 -0.04 1.49 1.45 3hjuA1 ILE 193 HG13 0.01 0.13 0.03 -0.04 1.21 1.34 3hjuA1 ILE 193 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 3hjuA1 ILE 193 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.73 3hjuA1 TYR 194 H 0.15 0.52 -0.09 -0.55 8.29 8.33 3hjuA1 TYR 194 HA 0.01 -0.03 0.43 -0.75 4.56 4.22 3hjuA1 TYR 194 HB2 -0.01 -0.03 0.15 -0.04 3.06 3.13 3hjuA1 TYR 194 HB3 0.01 0.16 0.18 -0.04 2.98 3.29 3hjuA1 TYR 194 HD2 0.02 0.01 -0.11 -0.04 7.15 7.02 3hjuA1 TYR 194 HE2 0.05 -0.02 -0.07 -0.04 6.85 6.77 3hjuA1 ASN 195 H 0.15 0.49 -0.35 -0.55 8.53 8.27 3hjuA1 ASN 195 HA -0.01 0.03 0.48 -0.75 4.76 4.51 3hjuA1 ASN 195 HB2 0.07 0.09 0.12 -0.04 2.88 3.11 3hjuA1 ASN 195 HB3 0.04 -0.04 0.07 -0.04 2.79 2.82 3hjuA1 ASN 195 HD21 0.09 -0.17 -0.06 -0.04 7.03 6.85 3hjuA1 ASN 195 HD22 0.07 -0.01 -0.09 -0.04 7.74 7.67 3hjuA1 SER 196 H -0.01 0.34 -0.51 -0.55 8.46 7.74 3hjuA1 SER 196 HA -0.03 0.26 1.08 -0.75 4.49 5.05 3hjuA1 SER 196 HB2 -0.01 -0.07 0.18 -0.04 3.95 4.01 3hjuA1 SER 196 HB3 -0.00 -0.03 -0.04 -0.04 3.93 3.82 3hjuA1 ASP 197 H -0.08 0.31 -0.11 -0.55 8.40 7.97 3hjuA1 ASP 197 HA -0.02 0.11 0.73 -0.75 4.63 4.69 3hjuA1 ASP 197 HB2 -0.00 0.10 0.08 -0.04 2.71 2.85 3hjuA1 ASP 197 HB3 -0.07 0.05 0.20 -0.04 2.70 2.84 3hjuA1 PRO 198 HA -0.07 0.15 0.39 -0.51 4.44 4.40 3hjuA1 PRO 198 HB2 -0.08 0.01 0.01 -0.04 2.28 2.19 3hjuA1 PRO 198 HB3 -0.06 0.05 0.10 -0.04 2.02 2.07 3hjuA1 PRO 198 HG2 -0.09 -0.03 0.05 -0.04 2.03 1.93 3hjuA1 PRO 198 HG3 -0.06 0.06 0.09 -0.04 2.03 2.08 3hjuA1 PRO 198 HD2 -0.05 -0.00 0.26 -0.04 3.68 3.85 3hjuA1 PRO 198 HD3 -0.04 0.36 0.30 -0.04 3.65 4.24 3hjuA1 LEU 199 H -0.12 0.04 -0.34 -0.55 8.37 7.39 3hjuA1 LEU 199 HA -0.16 0.20 0.55 -0.75 4.35 4.19 3hjuA1 LEU 199 HB2 -0.61 -0.04 -0.06 -0.04 1.64 0.89 3hjuA1 LEU 199 HB3 -0.64 -0.12 0.07 -0.04 1.64 0.92 3hjuA1 LEU 199 HG -0.24 0.01 -0.08 -0.04 1.64 1.29 3hjuA1 LEU 199 HD13 -0.48 -0.02 -0.05 -0.04 0.93 0.34 3hjuA1 LEU 199 HD23 -0.22 0.02 -0.16 -0.04 0.89 0.48 3hjuA1 ILE 200 H -0.08 0.45 -0.38 -0.55 8.25 7.69 3hjuA1 ILE 200 HA 0.04 0.18 0.88 -0.75 4.18 4.53 3hjuA1 ILE 200 HB -0.22 0.20 0.15 -0.04 1.89 1.97 3hjuA1 ILE 200 HG12 0.07 -0.20 -0.11 -0.04 1.49 1.21 3hjuA1 ILE 200 HG13 -0.15 0.05 0.12 -0.04 1.21 1.19 3hjuA1 ILE 200 HG23 -0.47 -0.02 -0.27 -0.04 0.93 0.13 3hjuA1 ILE 200 HD13 -0.16 -0.03 0.03 -0.04 0.88 0.67 3hjuA1 CYS 201 H -0.01 0.45 0.31 -0.55 8.50 8.70 3hjuA1 CYS 201 HA -0.05 0.13 1.00 -0.75 4.58 4.90 3hjuA1 CYS 201 HB2 -0.08 0.07 0.07 -0.04 2.97 2.99 3hjuA1 CYS 201 HB3 -0.08 -0.06 0.27 -0.04 2.97 3.06 3hjuA1 ARG 202 H -0.03 0.18 0.14 -0.55 8.46 8.20 3hjuA1 ARG 202 HA 0.08 0.12 0.60 -0.75 4.34 4.39 3hjuA1 ARG 202 HB2 -0.01 0.03 -0.01 -0.04 1.90 1.87 3hjuA1 ARG 202 HB3 0.07 -0.06 0.10 -0.04 1.80 1.86 3hjuA1 ARG 202 HG2 -0.11 -0.06 -0.13 -0.04 1.67 1.33 3hjuA1 ARG 202 HG3 -0.18 0.09 -0.21 -0.04 1.67 1.33 3hjuA1 ARG 202 HD2 0.07 -0.12 -0.00 -0.04 3.22 3.12 3hjuA1 ARG 202 HD3 -0.26 0.15 -0.03 -0.04 3.22 3.04 3hjuA1 ALA 203 H -0.01 -0.03 -0.03 -0.55 8.40 7.79 3hjuA1 ALA 203 HA 0.01 0.03 0.59 -0.75 4.34 4.21 3hjuA1 ALA 203 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 3hjuA1 GLY 204 H 0.02 0.05 0.05 -0.55 8.43 8.00 3hjuA1 GLY 204 HA2 0.04 0.08 0.16 -0.51 4.01 3.78 3hjuA1 GLY 204 HA3 0.03 -0.12 -0.06 -0.51 4.01 3.35 3hjuA1 LEU 205 H 0.06 0.17 0.05 -0.55 8.37 8.10 3hjuA1 LEU 205 HA 0.09 0.08 0.48 -0.75 4.35 4.25 3hjuA1 LEU 205 HB2 0.10 0.02 0.13 -0.04 1.64 1.84 3hjuA1 LEU 205 HB3 0.08 -0.03 0.11 -0.04 1.64 1.75 3hjuA1 LEU 205 HG 0.15 -0.02 -0.00 -0.04 1.64 1.72 3hjuA1 LEU 205 HD13 0.11 0.03 -0.13 -0.04 0.93 0.89 3hjuA1 LEU 205 HD23 0.41 -0.00 -0.03 -0.04 0.89 1.23 3hjuA1 LYS 206 H 0.08 0.19 0.20 -0.55 8.42 8.34 3hjuA1 LYS 206 HA 0.05 0.26 0.63 -0.75 4.32 4.51 3hjuA1 LYS 206 HB2 0.09 -0.06 0.19 -0.04 1.87 2.05 3hjuA1 LYS 206 HB3 0.05 0.09 0.19 -0.04 1.79 2.08 3hjuA1 LYS 206 HG2 0.02 0.15 -0.07 -0.04 1.46 1.52 3hjuA1 LYS 206 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 3hjuA1 LYS 206 HD2 -0.00 0.07 0.03 -0.04 1.69 1.74 3hjuA1 LYS 206 HD3 0.01 -0.09 0.03 -0.04 1.68 1.59 3hjuA1 LYS 206 HE2 -0.02 -0.05 0.00 -0.04 2.99 2.89 3hjuA1 LYS 206 HE3 -0.06 0.07 0.00 -0.04 2.99 2.97 3hjuA1 VAL 207 H 0.05 0.55 0.19 -0.55 8.24 8.47 3hjuA1 VAL 207 HA 0.04 -0.01 0.43 -0.75 4.13 3.84 3hjuA1 VAL 207 HB 0.03 0.13 0.15 -0.04 2.12 2.39 3hjuA1 VAL 207 HG13 0.01 -0.04 -0.09 -0.04 0.97 0.81 3hjuA1 VAL 207 HG23 0.02 0.12 0.08 -0.04 0.95 1.12 3hjuA1 CYS 208 H 0.07 0.60 0.04 -0.55 8.50 8.66 3hjuA1 CYS 208 HA 0.05 0.06 0.46 -0.75 4.58 4.40 3hjuA1 CYS 208 HB2 0.08 0.00 0.06 -0.04 2.97 3.07 3hjuA1 CYS 208 HB3 0.05 0.04 0.15 -0.04 2.97 3.17 3hjuA1 PHE 209 H 0.24 0.21 -0.27 -0.55 8.34 7.97 3hjuA1 PHE 209 HA 0.10 -0.00 0.42 -0.75 4.62 4.38 3hjuA1 PHE 209 HB2 0.08 0.19 0.18 -0.04 3.15 3.57 3hjuA1 PHE 209 HB3 0.08 0.01 0.12 -0.04 3.06 3.23 3hjuA1 PHE 209 HD2 0.14 -0.06 -0.17 -0.04 7.28 7.15 3hjuA1 PHE 209 HE2 0.38 -0.02 -0.16 -0.04 7.38 7.53 3hjuA1 PHE 209 HZ 0.37 -0.01 -0.09 -0.04 7.32 7.55 3hjuA1 GLY 210 H 0.16 0.76 -0.05 -0.55 8.43 8.76 3hjuA1 GLY 210 HA2 0.03 -0.05 0.46 -0.51 4.01 3.94 3hjuA1 GLY 210 HA3 0.04 0.11 0.31 -0.51 4.01 3.96 3hjuA1 ILE 211 H 0.02 0.58 -0.16 -0.55 8.25 8.15 3hjuA1 ILE 211 HA -0.04 0.02 0.48 -0.75 4.18 3.89 3hjuA1 ILE 211 HB 0.01 0.18 0.15 -0.04 1.89 2.18 3hjuA1 ILE 211 HG12 -0.02 -0.04 -0.00 -0.04 1.49 1.38 3hjuA1 ILE 211 HG13 -0.00 0.07 0.05 -0.04 1.21 1.29 3hjuA1 ILE 211 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.77 3hjuA1 ILE 211 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.67 3hjuA1 GLN 212 H -0.04 0.42 -0.12 -0.55 8.47 8.19 3hjuA1 GLN 212 HA -0.05 0.02 0.63 -0.75 4.36 4.21 3hjuA1 GLN 212 HB2 -0.21 0.13 0.12 -0.04 2.15 2.14 3hjuA1 GLN 212 HB3 0.06 -0.17 0.02 -0.04 2.02 1.89 3hjuA1 GLN 212 HG2 0.03 0.28 0.10 -0.04 2.40 2.77 3hjuA1 GLN 212 HG3 0.06 0.06 -0.09 -0.04 2.39 2.37 3hjuA1 GLN 212 HE21 0.01 -0.01 0.04 -0.04 6.97 6.97 3hjuA1 GLN 212 HE22 0.02 0.11 0.01 -0.04 7.69 7.79 3hjuA1 LEU 213 H -0.23 0.65 -0.12 -0.55 8.37 8.12 3hjuA1 LEU 213 HA -0.40 0.00 0.61 -0.75 4.35 3.81 3hjuA1 LEU 213 HB2 -0.13 0.16 0.14 -0.04 1.64 1.77 3hjuA1 LEU 213 HB3 -0.14 -0.07 0.03 -0.04 1.64 1.42 3hjuA1 LEU 213 HG -0.49 0.22 0.02 -0.04 1.64 1.36 3hjuA1 LEU 213 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 3hjuA1 LEU 213 HD23 -0.09 -0.03 -0.01 -0.04 0.89 0.72 3hjuA1 LEU 214 H -0.12 0.52 -0.13 -0.55 8.37 8.09 3hjuA1 LEU 214 HA -0.10 -0.00 0.53 -0.75 4.35 4.02 3hjuA1 LEU 214 HB2 -0.07 0.15 0.22 -0.04 1.64 1.90 3hjuA1 LEU 214 HB3 -0.07 0.06 0.02 -0.04 1.64 1.61 3hjuA1 LEU 214 HG -0.05 -0.02 0.01 -0.04 1.64 1.54 3hjuA1 LEU 214 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.76 3hjuA1 LEU 214 HD23 -0.04 0.03 -0.00 -0.04 0.89 0.84 3hjuA1 ASN 215 H -0.12 0.49 -0.17 -0.55 8.53 8.18 3hjuA1 ASN 215 HA -0.08 0.04 0.38 -0.75 4.76 4.34 3hjuA1 ASN 215 HB2 -0.08 0.11 0.23 -0.04 2.88 3.09 3hjuA1 ASN 215 HB3 -0.04 -0.08 -0.00 -0.04 2.79 2.63 3hjuA1 ASN 215 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.00 3hjuA1 ASN 215 HD22 0.00 -0.16 0.07 -0.04 7.74 7.61 3hjuA1 ALA 216 H -0.41 0.36 -0.36 -0.55 8.40 7.45 3hjuA1 ALA 216 HA -0.47 -0.00 0.32 -0.75 4.34 3.44 3hjuA1 ALA 216 HB3 -1.47 0.01 0.09 -0.04 1.41 0.00 3hjuA1 VAL 217 H -0.23 0.52 -0.23 -0.55 8.24 7.75 3hjuA1 VAL 217 HA -0.13 0.03 0.18 -0.75 4.13 3.46 3hjuA1 VAL 217 HB -0.12 0.11 0.12 -0.04 2.12 2.20 3hjuA1 VAL 217 HG13 -0.06 0.01 -0.19 -0.04 0.97 0.68 3hjuA1 VAL 217 HG23 -0.11 -0.02 -0.35 -0.04 0.95 0.43 3hjuA1 SER 218 H -0.11 0.48 -0.29 -0.55 8.46 8.00 3hjuA1 SER 218 HA -0.05 0.02 0.34 -0.75 4.49 4.06 3hjuA1 SER 218 HB2 -0.05 -0.02 0.08 -0.04 3.95 3.91 3hjuA1 SER 218 HB3 -0.06 0.10 0.16 -0.04 3.93 4.08 3hjuA1 ARG 219 H -0.08 0.52 -0.08 -0.55 8.46 8.27 3hjuA1 ARG 219 HA -0.02 0.03 0.51 -0.75 4.34 4.10 3hjuA1 ARG 219 HB2 -0.04 0.08 0.11 -0.04 1.90 2.00 3hjuA1 ARG 219 HB3 0.02 -0.02 -0.03 -0.04 1.80 1.73 3hjuA1 ARG 219 HG2 0.01 -0.00 0.01 -0.04 1.67 1.64 3hjuA1 ARG 219 HG3 -0.02 0.05 0.05 -0.04 1.67 1.70 3hjuA1 ARG 219 HD2 0.05 -0.03 -0.10 -0.04 3.22 3.10 3hjuA1 ARG 219 HD3 0.08 -0.02 -0.04 -0.04 3.22 3.20 3hjuA1 VAL 220 H -0.08 0.55 -0.19 -0.55 8.24 7.97 3hjuA1 VAL 220 HA -0.03 0.01 0.48 -0.75 4.13 3.84 3hjuA1 VAL 220 HB -0.08 0.13 0.18 -0.04 2.12 2.31 3hjuA1 VAL 220 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.73 3hjuA1 VAL 220 HG23 -0.07 0.02 0.03 -0.04 0.95 0.88 3hjuA1 GLU 221 H -0.04 0.53 -0.07 -0.55 8.60 8.47 3hjuA1 GLU 221 HA -0.02 0.00 0.34 -0.75 4.29 3.85 3hjuA1 GLU 221 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.14 3hjuA1 GLU 221 HB3 -0.03 0.11 0.18 -0.04 1.99 2.22 3hjuA1 GLU 221 HG2 -0.01 0.04 -0.27 -0.04 2.34 2.06 3hjuA1 GLU 221 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 3hjuA1 ARG 222 H -0.02 0.33 -0.21 -0.55 8.46 8.02 3hjuA1 ARG 222 HA -0.00 0.09 0.67 -0.75 4.34 4.35 3hjuA1 ARG 222 HB2 -0.01 0.03 0.11 -0.04 1.90 2.00 3hjuA1 ARG 222 HB3 0.00 -0.01 -0.07 -0.04 1.80 1.68 3hjuA1 ARG 222 HG2 -0.00 -0.00 0.04 -0.04 1.67 1.67 3hjuA1 ARG 222 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 3hjuA1 ARG 222 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 3hjuA1 ARG 222 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.12 3hjuA1 ALA 223 H -0.01 0.50 -0.16 -0.55 8.40 8.19 3hjuA1 ALA 223 HA 0.01 0.05 0.59 -0.75 4.34 4.24 3hjuA1 ALA 223 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 3hjuA1 LEU 224 H -0.00 0.37 -0.30 -0.55 8.37 7.89 3hjuA1 LEU 224 HA 0.01 -0.08 0.20 -0.75 4.35 3.73 3hjuA1 LEU 224 HB2 0.01 0.16 0.07 -0.04 1.64 1.83 3hjuA1 LEU 224 HB3 0.02 -0.03 -0.21 -0.04 1.64 1.38 3hjuA1 LEU 224 HG -0.02 0.22 -0.06 -0.04 1.64 1.74 3hjuA1 LEU 224 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 3hjuA1 LEU 224 HD23 -0.05 -0.04 -0.07 -0.04 0.89 0.69 3hjuA1 PRO 225 HA 0.03 0.18 0.47 -0.51 4.44 4.62 3hjuA1 PRO 225 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 3hjuA1 PRO 225 HB3 0.02 -0.04 0.10 -0.04 2.02 2.06 3hjuA1 PRO 225 HG2 0.01 -0.00 0.06 -0.04 2.03 2.06 3hjuA1 PRO 225 HG3 0.02 0.00 0.05 -0.04 2.03 2.06 3hjuA1 PRO 225 HD2 0.01 0.19 -0.11 -0.04 3.68 3.72 3hjuA1 PRO 225 HD3 0.02 0.06 -0.01 -0.04 3.65 3.68 3hjuA1 LYS 226 H 0.03 0.58 -0.46 -0.55 8.42 8.02 3hjuA1 LYS 226 HA 0.04 0.17 0.92 -0.75 4.32 4.70 3hjuA1 LYS 226 HB2 0.03 -0.05 0.15 -0.04 1.87 1.96 3hjuA1 LYS 226 HB3 0.03 -0.06 -0.03 -0.04 1.79 1.69 3hjuA1 LYS 226 HG2 0.03 0.10 0.12 -0.04 1.46 1.66 3hjuA1 LYS 226 HG3 0.04 -0.03 -0.20 -0.04 1.46 1.22 3hjuA1 LYS 226 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.64 3hjuA1 LYS 226 HD3 0.03 0.01 0.06 -0.04 1.68 1.74 3hjuA1 LYS 226 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 3hjuA1 LYS 226 HE3 0.02 0.06 -0.01 -0.04 2.99 3.02 3hjuA1 LEU 227 H 0.05 0.67 -0.12 -0.55 8.37 8.42 3hjuA1 LEU 227 HA 0.07 0.03 0.46 -0.75 4.35 4.15 3hjuA1 LEU 227 HB2 0.03 0.05 -0.03 -0.04 1.64 1.64 3hjuA1 LEU 227 HB3 0.06 0.06 0.24 -0.04 1.64 1.97 3hjuA1 LEU 227 HG 0.13 -0.04 -0.18 -0.04 1.64 1.51 3hjuA1 LEU 227 HD13 0.03 0.01 -0.05 -0.04 0.93 0.87 3hjuA1 LEU 227 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 3hjuA1 THR 228 H 0.09 0.12 0.21 -0.55 8.28 8.15 3hjuA1 THR 228 HA 0.10 0.24 0.96 -0.75 4.39 4.94 3hjuA1 THR 228 HB 0.06 -0.03 0.07 -0.04 4.32 4.38 3hjuA1 THR 228 HG23 0.06 0.07 -0.29 -0.04 1.22 1.02 3hjuA1 VAL 229 H 0.14 -0.03 0.00 -0.55 8.24 7.81 3hjuA1 VAL 229 HA 0.14 0.17 0.34 -0.75 4.13 4.02 3hjuA1 VAL 229 HB 0.16 -0.07 0.07 -0.04 2.12 2.24 3hjuA1 VAL 229 HG13 0.18 -0.02 -0.16 -0.04 0.97 0.92 3hjuA1 VAL 229 HG23 0.19 0.11 -0.15 -0.04 0.95 1.06 3hjuA1 PRO 230 HA 0.12 0.18 0.67 -0.51 4.44 4.90 3hjuA1 PRO 230 HB2 0.30 -0.03 0.19 -0.04 2.28 2.70 3hjuA1 PRO 230 HB3 0.13 -0.01 0.16 -0.04 2.02 2.26 3hjuA1 PRO 230 HG2 0.04 0.24 0.17 -0.04 2.03 2.44 3hjuA1 PRO 230 HG3 0.05 -0.03 0.14 -0.04 2.03 2.15 3hjuA1 PRO 230 HD2 0.13 0.13 0.01 -0.04 3.68 3.91 3hjuA1 PRO 230 HD3 0.09 0.13 0.21 -0.04 3.65 4.04 3hjuA1 PHE 231 H -0.01 0.72 0.46 -0.55 8.34 8.96 3hjuA1 PHE 231 HA 0.05 0.17 0.92 -0.75 4.62 5.00 3hjuA1 PHE 231 HB2 -0.09 -0.02 0.02 -0.04 3.15 3.02 3hjuA1 PHE 231 HB3 0.04 0.03 -0.25 -0.04 3.06 2.84 3hjuA1 PHE 231 HD2 -0.01 0.07 -0.34 -0.04 7.28 6.97 3hjuA1 PHE 231 HE2 0.01 -0.03 -0.15 -0.04 7.38 7.18 3hjuA1 PHE 231 HZ 0.02 0.13 -0.18 -0.04 7.32 7.25 3hjuA1 LEU 232 H -0.73 0.49 0.39 -0.55 8.37 7.97 3hjuA1 LEU 232 HA -0.27 0.17 0.89 -0.75 4.35 4.39 3hjuA1 LEU 232 HB2 -2.31 0.06 0.04 -0.04 1.64 -0.62 3hjuA1 LEU 232 HB3 -1.31 -0.03 0.19 -0.04 1.64 0.45 3hjuA1 LEU 232 HG -0.31 -0.05 -0.36 -0.04 1.64 0.88 3hjuA1 LEU 232 HD13 -0.16 0.02 -0.08 -0.04 0.93 0.66 3hjuA1 LEU 232 HD23 -0.32 -0.02 -0.17 -0.04 0.89 0.34 3hjuA1 LEU 233 H -0.00 0.72 0.34 -0.55 8.37 8.88 3hjuA1 LEU 233 HA -0.05 0.19 1.03 -0.75 4.35 4.77 3hjuA1 LEU 233 HB2 0.10 0.04 -0.09 -0.04 1.64 1.65 3hjuA1 LEU 233 HB3 0.15 0.10 0.17 -0.04 1.64 2.03 3hjuA1 LEU 233 HG -0.01 -0.09 -0.24 -0.04 1.64 1.26 3hjuA1 LEU 233 HD13 -0.09 0.00 -0.02 -0.04 0.93 0.79 3hjuA1 LEU 233 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 3hjuA1 LEU 234 H -0.03 0.63 0.40 -0.55 8.37 8.81 3hjuA1 LEU 234 HA 0.08 0.26 1.08 -0.75 4.35 5.03 3hjuA1 LEU 234 HB2 0.01 -0.11 0.20 -0.04 1.64 1.69 3hjuA1 LEU 234 HB3 0.17 -0.04 0.06 -0.04 1.64 1.79 3hjuA1 LEU 234 HG -0.08 0.06 -0.26 -0.04 1.64 1.32 3hjuA1 LEU 234 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 3hjuA1 LEU 234 HD23 0.07 0.04 -0.15 -0.04 0.89 0.81 3hjuA1 GLN 235 H 0.15 0.68 0.38 -0.55 8.47 9.14 3hjuA1 GLN 235 HA 0.05 0.05 1.01 -0.75 4.36 4.71 3hjuA1 GLN 235 HB2 -0.03 0.04 -0.22 -0.04 2.15 1.90 3hjuA1 GLN 235 HB3 -0.04 0.04 -0.01 -0.04 2.02 1.97 3hjuA1 GLN 235 HG2 -0.13 -0.03 -0.03 -0.04 2.40 2.16 3hjuA1 GLN 235 HG3 -0.01 0.10 -0.29 -0.04 2.39 2.15 3hjuA1 GLN 235 HE21 0.07 0.19 0.11 -0.04 6.97 7.29 3hjuA1 GLN 235 HE22 0.04 0.30 0.16 -0.04 7.69 8.15 3hjuA1 GLY 236 H 0.08 0.19 0.22 -0.55 8.43 8.37 3hjuA1 GLY 236 HA2 0.16 0.07 0.98 -0.51 4.01 4.72 3hjuA1 GLY 236 HA3 0.11 0.22 0.29 -0.51 4.01 4.12 3hjuA1 SER 237 H 0.10 0.41 0.35 -0.55 8.46 8.77 3hjuA1 SER 237 HA 0.07 0.09 0.40 -0.75 4.49 4.30 3hjuA1 SER 237 HB2 0.08 0.06 0.11 -0.04 3.95 4.16 3hjuA1 SER 237 HB3 0.07 0.04 0.02 -0.04 3.93 4.02 3hjuA1 ALA 238 H 0.13 0.34 -0.16 -0.55 8.40 8.16 3hjuA1 ALA 238 HA 0.09 0.23 0.83 -0.75 4.34 4.74 3hjuA1 ALA 238 HB3 0.21 0.01 -0.08 -0.04 1.41 1.51 3hjuA1 ASP 239 H 0.09 0.25 -0.49 -0.55 8.40 7.70 3hjuA1 ASP 239 HA 0.08 -0.03 0.50 -0.75 4.63 4.43 3hjuA1 ASP 239 HB2 0.13 0.10 -0.02 -0.04 2.71 2.88 3hjuA1 ASP 239 HB3 0.08 0.16 0.12 -0.04 2.70 3.02 3hjuA1 ARG 240 H -0.09 0.19 0.19 -0.55 8.46 8.20 3hjuA1 ARG 240 HA -0.05 0.20 0.65 -0.75 4.34 4.39 3hjuA1 ARG 240 HB2 -0.16 -0.02 0.12 -0.04 1.90 1.80 3hjuA1 ARG 240 HB3 -0.09 0.01 0.12 -0.04 1.80 1.79 3hjuA1 ARG 240 HG2 -0.06 0.02 -0.09 -0.04 1.67 1.50 3hjuA1 ARG 240 HG3 -0.11 0.12 -0.16 -0.04 1.67 1.48 3hjuA1 ARG 240 HD2 -0.08 0.02 -0.02 -0.04 3.22 3.09 3hjuA1 ARG 240 HD3 -0.20 -0.01 0.02 -0.04 3.22 2.99 3hjuA1 LEU 241 H -0.14 -0.05 -0.19 -0.55 8.37 7.44 3hjuA1 LEU 241 HA -0.15 0.21 0.71 -0.75 4.35 4.37 3hjuA1 LEU 241 HB2 -0.97 -0.04 0.04 -0.04 1.64 0.63 3hjuA1 LEU 241 HB3 -0.45 0.03 -0.01 -0.04 1.64 1.16 3hjuA1 LEU 241 HG -0.23 -0.10 -0.10 -0.04 1.64 1.16 3hjuA1 LEU 241 HD13 -0.28 -0.00 -0.06 -0.04 0.93 0.54 3hjuA1 LEU 241 HD23 -0.14 0.04 -0.08 -0.04 0.89 0.67 3hjuA1 CYS 242 H -0.05 0.03 -0.15 -0.55 8.50 7.78 3hjuA1 CYS 242 HA -0.03 0.17 0.78 -0.75 4.58 4.75 3hjuA1 CYS 242 HB2 0.17 -0.06 0.06 -0.04 2.97 3.10 3hjuA1 CYS 242 HB3 0.03 0.13 -0.07 -0.04 2.97 3.03 3hjuA1 ASP 243 H -0.01 0.16 -0.08 -0.55 8.40 7.92 3hjuA1 ASP 243 HA 0.01 0.28 0.27 -0.75 4.63 4.44 3hjuA1 ASP 243 HB2 -0.00 0.11 0.03 -0.04 2.71 2.81 3hjuA1 ASP 243 HB3 0.00 -0.03 0.07 -0.04 2.70 2.70 3hjuA1 SER 244 H 0.02 0.24 0.22 -0.55 8.46 8.40 3hjuA1 SER 244 HA -0.08 0.08 0.28 -0.75 4.49 4.01 3hjuA1 SER 244 HB2 -0.15 -0.02 0.03 -0.04 3.95 3.77 3hjuA1 SER 244 HB3 0.01 0.15 0.19 -0.04 3.93 4.24 3hjuA1 LYS 245 H 0.06 0.08 -0.35 -0.55 8.42 7.65 3hjuA1 LYS 245 HA 0.32 0.07 0.41 -0.75 4.32 4.36 3hjuA1 LYS 245 HB2 0.12 0.06 0.05 -0.04 1.87 2.06 3hjuA1 LYS 245 HB3 0.11 0.01 0.06 -0.04 1.79 1.93 3hjuA1 LYS 245 HG2 0.04 -0.11 -0.08 -0.04 1.46 1.27 3hjuA1 LYS 245 HG3 0.04 0.06 -0.22 -0.04 1.46 1.30 3hjuA1 LYS 245 HD2 0.02 0.03 -0.04 -0.04 1.69 1.65 3hjuA1 LYS 245 HD3 0.04 0.04 -0.03 -0.04 1.68 1.69 3hjuA1 LYS 245 HE2 0.05 0.02 -0.00 -0.04 2.99 3.02 3hjuA1 LYS 245 HE3 0.04 -0.08 -0.01 -0.04 2.99 2.91 3hjuA1 GLY 246 H -0.00 0.49 -0.33 -0.55 8.43 8.04 3hjuA1 GLY 246 HA2 0.00 0.07 0.36 -0.51 4.01 3.92 3hjuA1 GLY 246 HA3 -0.02 0.02 0.18 -0.51 4.01 3.67 3hjuA1 ALA 247 H -0.12 0.25 -0.19 -0.55 8.40 7.80 3hjuA1 ALA 247 HA -0.08 0.08 0.51 -0.75 4.34 4.09 3hjuA1 ALA 247 HB3 -0.23 0.03 0.00 -0.04 1.41 1.16 3hjuA1 TYR 248 H -0.16 0.32 -0.24 -0.55 8.29 7.65 3hjuA1 TYR 248 HA 0.04 0.07 0.36 -0.75 4.56 4.27 3hjuA1 TYR 248 HB2 0.02 0.08 0.10 -0.04 3.06 3.22 3hjuA1 TYR 248 HB3 0.02 0.02 -0.02 -0.04 2.98 2.96 3hjuA1 TYR 248 HD2 0.02 -0.00 -0.06 -0.04 7.15 7.07 3hjuA1 TYR 248 HE2 0.02 -0.04 -0.12 -0.04 6.85 6.67 3hjuA1 LEU 249 H 0.11 0.43 -0.12 -0.55 8.37 8.24 3hjuA1 LEU 249 HA 0.07 0.06 0.46 -0.75 4.35 4.18 3hjuA1 LEU 249 HB2 0.03 0.05 0.12 -0.04 1.64 1.80 3hjuA1 LEU 249 HB3 0.03 0.02 -0.03 -0.04 1.64 1.62 3hjuA1 LEU 249 HG 0.08 -0.04 0.01 -0.04 1.64 1.65 3hjuA1 LEU 249 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 3hjuA1 LEU 249 HD23 0.04 0.01 -0.00 -0.04 0.89 0.89 3hjuA1 LEU 250 H 0.02 0.34 -0.41 -0.55 8.37 7.77 3hjuA1 LEU 250 HA 0.00 0.05 0.37 -0.75 4.35 4.01 3hjuA1 LEU 250 HB2 -0.07 0.00 0.03 -0.04 1.64 1.57 3hjuA1 LEU 250 HB3 -0.04 0.08 0.10 -0.04 1.64 1.75 3hjuA1 LEU 250 HG -0.29 0.04 -0.20 -0.04 1.64 1.15 3hjuA1 LEU 250 HD13 -0.20 -0.00 -0.03 -0.04 0.93 0.66 3hjuA1 LEU 250 HD23 -0.26 -0.03 -0.12 -0.04 0.89 0.44 3hjuA1 MET 251 H 0.10 0.35 -0.26 -0.55 8.47 8.12 3hjuA1 MET 251 HA 0.29 0.02 0.26 -0.75 4.52 4.34 3hjuA1 MET 251 HB2 0.15 0.09 0.12 -0.04 2.15 2.48 3hjuA1 MET 251 HB3 0.13 -0.00 -0.12 -0.04 2.03 2.00 3hjuA1 MET 251 HG2 0.14 0.07 -0.02 -0.04 2.63 2.77 3hjuA1 MET 251 HG3 0.13 -0.11 -0.08 -0.04 2.56 2.46 3hjuA1 MET 251 HE3 0.04 0.02 -0.24 -0.04 2.10 1.89 3hjuA1 GLU 252 H 0.10 0.28 -0.39 -0.55 8.60 8.05 3hjuA1 GLU 252 HA 0.07 0.09 0.58 -0.75 4.29 4.28 3hjuA1 GLU 252 HB2 0.08 0.03 0.08 -0.04 2.09 2.24 3hjuA1 GLU 252 HB3 0.06 0.01 -0.01 -0.04 1.99 2.01 3hjuA1 GLU 252 HG2 0.04 0.06 0.04 -0.04 2.34 2.45 3hjuA1 GLU 252 HG3 0.05 -0.06 0.01 -0.04 2.34 2.29 3hjuA1 LEU 253 H 0.07 0.39 -0.07 -0.55 8.37 8.21 3hjuA1 LEU 253 HA 0.05 0.10 0.52 -0.75 4.35 4.26 3hjuA1 LEU 253 HB2 0.03 0.02 0.05 -0.04 1.64 1.70 3hjuA1 LEU 253 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 3hjuA1 LEU 253 HG 0.04 -0.01 -0.03 -0.04 1.64 1.59 3hjuA1 LEU 253 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.84 3hjuA1 LEU 253 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 3hjuA1 ALA 254 H 0.11 0.30 -0.11 -0.55 8.40 8.16 3hjuA1 ALA 254 HA 0.09 0.19 0.48 -0.75 4.34 4.34 3hjuA1 ALA 254 HB3 0.28 -0.04 0.06 -0.04 1.41 1.68 3hjuA1 LYS 255 H 0.10 0.41 0.26 -0.55 8.42 8.64 3hjuA1 LYS 255 HA 0.06 0.18 0.63 -0.75 4.32 4.44 3hjuA1 LYS 255 HB2 0.06 0.04 -0.08 -0.04 1.87 1.85 3hjuA1 LYS 255 HB3 0.04 -0.12 0.12 -0.04 1.79 1.79 3hjuA1 LYS 255 HG2 0.05 0.04 0.01 -0.04 1.46 1.52 3hjuA1 LYS 255 HG3 0.04 0.08 0.07 -0.04 1.46 1.61 3hjuA1 LYS 255 HD2 0.03 -0.12 0.01 -0.04 1.69 1.57 3hjuA1 LYS 255 HD3 0.04 0.12 -0.14 -0.04 1.68 1.66 3hjuA1 LYS 255 HE2 0.03 -0.08 -0.01 -0.04 2.99 2.89 3hjuA1 LYS 255 HE3 0.04 0.14 0.02 -0.04 2.99 3.14 3hjuA1 SER 256 H 0.15 0.02 -0.21 -0.55 8.46 7.87 3hjuA1 SER 256 HA 0.07 0.06 0.34 -0.75 4.49 4.21 3hjuA1 SER 256 HB2 -0.07 -0.07 -0.21 -0.04 3.95 3.56 3hjuA1 SER 256 HB3 0.03 -0.03 -0.31 -0.04 3.93 3.58 3hjuA1 GLN 257 H 0.02 0.17 0.18 -0.55 8.47 8.30 3hjuA1 GLN 257 HA -0.00 0.14 0.55 -0.75 4.36 4.29 3hjuA1 GLN 257 HB2 0.01 0.01 0.09 -0.04 2.15 2.21 3hjuA1 GLN 257 HB3 -0.00 -0.05 0.11 -0.04 2.02 2.04 3hjuA1 GLN 257 HG2 0.02 0.11 0.08 -0.04 2.40 2.57 3hjuA1 GLN 257 HG3 0.01 -0.04 0.06 -0.04 2.39 2.38 3hjuA1 GLN 257 HE21 0.01 -0.07 0.01 -0.04 6.97 6.88 3hjuA1 GLN 257 HE22 0.02 0.14 -0.01 -0.04 7.69 7.80 3hjuA1 ASP 258 H -0.04 0.15 -0.44 -0.55 8.40 7.51 3hjuA1 ASP 258 HA -0.02 0.17 0.90 -0.75 4.63 4.92 3hjuA1 ASP 258 HB2 -0.01 0.03 -0.12 -0.04 2.71 2.58 3hjuA1 ASP 258 HB3 0.03 -0.03 0.18 -0.04 2.70 2.83 3hjuA1 LYS 259 H -0.10 0.30 -0.00 -0.55 8.42 8.06 3hjuA1 LYS 259 HA -0.58 0.35 1.04 -0.75 4.32 4.38 3hjuA1 LYS 259 HB2 -0.47 -0.06 -0.09 -0.04 1.87 1.21 3hjuA1 LYS 259 HB3 -1.47 0.02 -0.05 -0.04 1.79 0.24 3hjuA1 LYS 259 HG2 -0.19 -0.04 -0.33 -0.04 1.46 0.86 3hjuA1 LYS 259 HG3 -0.12 -0.07 0.00 -0.04 1.46 1.24 3hjuA1 LYS 259 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 3hjuA1 LYS 259 HD3 -0.04 -0.07 -0.16 -0.04 1.68 1.37 3hjuA1 LYS 259 HE2 -0.00 0.20 -0.06 -0.04 2.99 3.10 3hjuA1 LYS 259 HE3 0.00 -0.19 -0.02 -0.04 2.99 2.75 3hjuA1 THR 260 H -0.13 0.57 0.37 -0.55 8.28 8.54 3hjuA1 THR 260 HA 0.02 0.16 0.92 -0.75 4.39 4.74 3hjuA1 THR 260 HB 0.05 -0.05 0.16 -0.04 4.32 4.45 3hjuA1 THR 260 HG23 0.07 -0.01 -0.13 -0.04 1.22 1.10 3hjuA1 LEU 261 H 0.04 0.25 0.19 -0.55 8.37 8.30 3hjuA1 LEU 261 HA 0.04 0.28 1.05 -0.75 4.35 4.96 3hjuA1 LEU 261 HB2 0.08 0.06 -0.08 -0.04 1.64 1.66 3hjuA1 LEU 261 HB3 0.07 0.01 0.06 -0.04 1.64 1.74 3hjuA1 LEU 261 HG 0.02 -0.08 -0.48 -0.04 1.64 1.06 3hjuA1 LEU 261 HD13 -0.05 0.02 -0.17 -0.04 0.93 0.70 3hjuA1 LEU 261 HD23 0.07 0.00 -0.16 -0.04 0.89 0.76 3hjuA1 LYS 262 H 0.00 0.71 0.37 -0.55 8.42 8.95 3hjuA1 LYS 262 HA -0.07 0.16 0.89 -0.75 4.32 4.55 3hjuA1 LYS 262 HB2 -0.03 0.06 -0.08 -0.04 1.87 1.79 3hjuA1 LYS 262 HB3 0.01 -0.05 0.15 -0.04 1.79 1.85 3hjuA1 LYS 262 HG2 -0.62 -0.09 -0.21 -0.04 1.46 0.50 3hjuA1 LYS 262 HG3 -0.25 0.03 0.07 -0.04 1.46 1.28 3hjuA1 LYS 262 HD2 -0.04 0.05 -0.02 -0.04 1.69 1.64 3hjuA1 LYS 262 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.59 3hjuA1 LYS 262 HE2 0.05 0.01 -0.06 -0.04 2.99 2.94 3hjuA1 LYS 262 HE3 -0.49 -0.06 -0.10 -0.04 2.99 2.30 3hjuA1 ILE 263 H -0.11 0.23 0.13 -0.55 8.25 7.95 3hjuA1 ILE 263 HA 0.00 0.38 1.05 -0.75 4.18 4.86 3hjuA1 ILE 263 HB -0.01 0.01 0.11 -0.04 1.89 1.96 3hjuA1 ILE 263 HG12 0.00 -0.04 -0.30 -0.04 1.49 1.11 3hjuA1 ILE 263 HG13 0.13 0.03 -0.09 -0.04 1.21 1.24 3hjuA1 ILE 263 HG23 0.05 -0.03 -0.23 -0.04 0.93 0.68 3hjuA1 ILE 263 HD13 -0.14 0.01 -0.13 -0.04 0.88 0.57 3hjuA1 TYR 264 H 0.21 0.68 0.37 -0.55 8.29 9.00 3hjuA1 TYR 264 HA 0.01 0.20 0.98 -0.75 4.56 4.99 3hjuA1 TYR 264 HB2 0.01 -0.06 0.12 -0.04 3.06 3.09 3hjuA1 TYR 264 HB3 -0.00 -0.02 0.02 -0.04 2.98 2.93 3hjuA1 TYR 264 HD2 0.00 0.01 -0.08 -0.04 7.15 7.04 3hjuA1 TYR 264 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 3hjuA1 GLU 265 H 0.05 0.27 0.15 -0.55 8.60 8.52 3hjuA1 GLU 265 HA 0.06 -0.00 0.34 -0.75 4.29 3.93 3hjuA1 GLU 265 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 3hjuA1 GLU 265 HB3 0.03 0.02 0.17 -0.04 1.99 2.16 3hjuA1 GLU 265 HG2 0.02 0.06 0.01 -0.04 2.34 2.38 3hjuA1 GLU 265 HG3 0.03 0.01 -0.12 -0.04 2.34 2.22 3hjuA1 GLY 266 H 0.06 0.10 0.28 -0.55 8.43 8.32 3hjuA1 GLY 266 HA2 0.05 0.05 0.34 -0.51 4.01 3.95 3hjuA1 GLY 266 HA3 0.01 0.15 0.49 -0.51 4.01 4.15 3hjuA1 ALA 267 H 0.07 0.31 -0.33 -0.55 8.40 7.90 3hjuA1 ALA 267 HA -0.13 0.05 0.46 -0.75 4.34 3.97 3hjuA1 ALA 267 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.39 3hjuA1 TYR 268 H -0.01 -0.05 0.04 -0.55 8.29 7.72 3hjuA1 TYR 268 HA 0.04 0.25 0.22 -0.75 4.56 4.31 3hjuA1 TYR 268 HB2 -0.01 -0.17 -0.06 -0.04 3.06 2.78 3hjuA1 TYR 268 HB3 0.03 0.17 0.03 -0.04 2.98 3.17 3hjuA1 TYR 268 HD2 0.00 -0.05 -0.51 -0.04 7.15 6.55 3hjuA1 TYR 268 HE2 -0.00 0.06 -0.05 -0.04 6.85 6.81 3hjuA1 HIS 269 H 0.25 0.39 0.15 -0.55 8.41 8.66 3hjuA1 HIS 269 HA 0.08 0.07 0.37 -0.75 4.63 4.39 3hjuA1 HIS 269 HB2 0.01 -0.10 0.16 -0.04 3.26 3.29 3hjuA1 HIS 269 HB3 0.03 0.11 0.24 -0.04 3.20 3.54 3hjuA1 HIS 269 HD2 0.08 0.04 -0.05 -0.04 6.97 6.99 3hjuA1 HIS 269 HE1 -0.06 0.19 0.05 -0.04 7.75 7.89 3hjuA1 VAL 270 H 0.05 0.73 0.16 -0.55 8.24 8.63 3hjuA1 VAL 270 HA -0.26 0.11 0.52 -0.75 4.13 3.74 3hjuA1 VAL 270 HB -0.18 0.04 0.06 -0.04 2.12 2.01 3hjuA1 VAL 270 HG13 -0.59 -0.03 -0.10 -0.04 0.97 0.22 3hjuA1 VAL 270 HG23 0.04 0.04 -0.00 -0.04 0.95 0.99 3hjuA1 LEU 271 H -0.12 0.39 0.13 -0.55 8.37 8.22 3hjuA1 LEU 271 HA -0.15 -0.01 0.00 -0.75 4.35 3.44 3hjuA1 LEU 271 HB2 -0.07 0.02 -0.00 -0.04 1.64 1.55 3hjuA1 LEU 271 HB3 -0.25 0.03 -0.11 -0.04 1.64 1.27 3hjuA1 LEU 271 HG -0.04 0.21 -0.04 -0.04 1.64 1.73 3hjuA1 LEU 271 HD13 -0.02 -0.02 -0.23 -0.04 0.93 0.61 3hjuA1 LEU 271 HD23 -0.09 -0.03 -0.17 -0.04 0.89 0.56 3hjuA1 HIS 272 H 0.05 0.09 -0.22 -0.55 8.41 7.78 3hjuA1 HIS 272 HA -0.01 0.16 0.58 -0.75 4.63 4.60 3hjuA1 HIS 272 HB2 -0.08 0.03 0.08 -0.04 3.26 3.25 3hjuA1 HIS 272 HB3 -0.17 0.05 -0.00 -0.04 3.20 3.03 3hjuA1 HIS 272 HD2 -0.39 0.06 -0.12 -0.04 6.97 6.47 3hjuA1 HIS 272 HE1 -1.29 -0.01 -0.07 -0.04 7.75 6.34 3hjuA1 LYS 273 H -0.35 0.42 -0.58 -0.55 8.42 7.36 3hjuA1 LYS 273 HA -0.13 0.16 0.59 -0.75 4.32 4.18 3hjuA1 LYS 273 HB2 -0.40 -0.04 -0.02 -0.04 1.87 1.37 3hjuA1 LYS 273 HB3 -0.17 -0.05 0.16 -0.04 1.79 1.68 3hjuA1 LYS 273 HG2 -0.13 0.04 0.03 -0.04 1.46 1.35 3hjuA1 LYS 273 HG3 -0.32 0.00 -0.50 -0.04 1.46 0.60 3hjuA1 LYS 273 HD2 -0.31 -0.07 -0.07 -0.04 1.69 1.21 3hjuA1 LYS 273 HD3 -0.13 -0.01 -0.01 -0.04 1.68 1.49 3hjuA1 LYS 273 HE2 -0.26 -0.01 -0.02 -0.04 2.99 2.65 3hjuA1 LYS 273 HE3 -0.18 -0.07 0.04 -0.04 2.99 2.74 3hjuA1 GLU 274 H -0.12 0.20 -0.20 -0.55 8.60 7.93 3hjuA1 GLU 274 HA -0.10 0.00 0.76 -0.75 4.29 4.20 3hjuA1 GLU 274 HB2 -0.11 0.03 -0.12 -0.04 2.09 1.84 3hjuA1 GLU 274 HB3 -0.14 0.25 0.06 -0.04 1.99 2.13 3hjuA1 GLU 274 HG2 -0.13 0.06 0.03 -0.04 2.34 2.26 3hjuA1 GLU 274 HG3 -0.11 0.04 0.22 -0.04 2.34 2.45 3hjuA1 LEU 275 H -0.11 0.04 0.12 -0.55 8.37 7.87 3hjuA1 LEU 275 HA -0.07 0.14 0.54 -0.75 4.35 4.21 3hjuA1 LEU 275 HB2 -0.07 -0.10 0.07 -0.04 1.64 1.50 3hjuA1 LEU 275 HB3 -0.06 0.08 0.11 -0.04 1.64 1.73 3hjuA1 LEU 275 HG -0.12 -0.16 0.05 -0.04 1.64 1.37 3hjuA1 LEU 275 HD13 -0.08 0.04 0.02 -0.04 0.93 0.86 3hjuA1 LEU 275 HD23 -0.07 0.05 -0.09 -0.04 0.89 0.74 3hjuA1 PRO 276 HA -0.09 0.10 0.28 -0.51 4.44 4.22 3hjuA1 PRO 276 HB2 -0.06 0.05 0.02 -0.04 2.28 2.26 3hjuA1 PRO 276 HB3 -0.07 0.10 0.08 -0.04 2.02 2.08 3hjuA1 PRO 276 HG2 -0.05 0.09 0.10 -0.04 2.03 2.13 3hjuA1 PRO 276 HG3 -0.06 0.10 0.09 -0.04 2.03 2.12 3hjuA1 PRO 276 HD2 -0.05 0.11 0.23 -0.04 3.68 3.93 3hjuA1 PRO 276 HD3 -0.06 0.16 0.27 -0.04 3.65 3.98 3hjuA1 GLU 277 H -0.04 0.12 -0.16 -0.55 8.60 7.97 3hjuA1 GLU 277 HA -0.02 0.13 0.41 -0.75 4.29 4.06 3hjuA1 GLU 277 HB2 0.01 0.07 -0.05 -0.04 2.09 2.08 3hjuA1 GLU 277 HB3 -0.02 0.06 0.06 -0.04 1.99 2.06 3hjuA1 GLU 277 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 3hjuA1 GLU 277 HG3 -0.02 -0.20 -0.05 -0.04 2.34 2.03 3hjuA1 VAL 278 H -0.04 0.07 -0.31 -0.55 8.24 7.41 3hjuA1 VAL 278 HA 0.01 0.11 0.51 -0.75 4.13 4.00 3hjuA1 VAL 278 HB -0.11 0.07 0.09 -0.04 2.12 2.13 3hjuA1 VAL 278 HG13 -0.42 0.03 -0.15 -0.04 0.97 0.39 3hjuA1 VAL 278 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.88 3hjuA1 THR 279 H -0.09 0.48 -0.11 -0.55 8.28 8.01 3hjuA1 THR 279 HA -0.02 0.12 0.42 -0.75 4.39 4.15 3hjuA1 THR 279 HB -0.11 0.00 -0.03 -0.04 4.32 4.14 3hjuA1 THR 279 HG23 -0.07 0.00 -0.15 -0.04 1.22 0.96 3hjuA1 ASN 280 H -0.07 0.69 -0.10 -0.55 8.53 8.50 3hjuA1 ASN 280 HA -0.13 0.03 0.48 -0.75 4.76 4.39 3hjuA1 ASN 280 HB2 -0.04 0.06 0.13 -0.04 2.88 2.99 3hjuA1 ASN 280 HB3 -0.05 -0.01 0.02 -0.04 2.79 2.71 3hjuA1 ASN 280 HD21 -0.09 -0.08 -0.03 -0.04 7.03 6.78 3hjuA1 ASN 280 HD22 -0.06 -0.04 -0.07 -0.04 7.74 7.52 3hjuA1 SER 281 H 0.04 0.38 -0.29 -0.55 8.46 8.04 3hjuA1 SER 281 HA 0.14 0.03 0.47 -0.75 4.49 4.37 3hjuA1 SER 281 HB2 0.13 -0.00 0.12 -0.04 3.95 4.15 3hjuA1 SER 281 HB3 0.19 0.11 0.21 -0.04 3.93 4.40 3hjuA1 VAL 282 H 0.03 0.64 -0.10 -0.55 8.24 8.26 3hjuA1 VAL 282 HA 0.10 -0.00 0.39 -0.75 4.13 3.87 3hjuA1 VAL 282 HB 0.07 0.13 0.10 -0.04 2.12 2.37 3hjuA1 VAL 282 HG13 -0.05 -0.04 -0.26 -0.04 0.97 0.58 3hjuA1 VAL 282 HG23 -0.35 0.02 -0.11 -0.04 0.95 0.46 3hjuA1 PHE 283 H 0.39 0.56 -0.14 -0.55 8.34 8.60 3hjuA1 PHE 283 HA -0.03 0.00 0.40 -0.75 4.62 4.24 3hjuA1 PHE 283 HB2 0.01 0.12 0.15 -0.04 3.15 3.39 3hjuA1 PHE 283 HB3 -0.00 0.01 -0.07 -0.04 3.06 2.96 3hjuA1 PHE 283 HD2 -0.04 0.09 0.00 -0.04 7.28 7.29 3hjuA1 PHE 283 HE2 -0.05 0.11 -0.17 -0.04 7.38 7.22 3hjuA1 PHE 283 HZ -0.07 -0.12 -0.13 -0.04 7.32 6.96 3hjuA1 HIS 284 H 0.27 0.53 -0.12 -0.55 8.41 8.55 3hjuA1 HIS 284 HA 0.08 0.04 0.53 -0.75 4.63 4.53 3hjuA1 HIS 284 HB2 0.06 0.03 0.12 -0.04 3.26 3.43 3hjuA1 HIS 284 HB3 0.08 0.08 0.16 -0.04 3.20 3.48 3hjuA1 HIS 284 HD2 0.04 0.01 0.01 -0.04 6.97 6.98 3hjuA1 HIS 284 HE1 0.04 0.01 -0.06 -0.04 7.75 7.69 3hjuA1 GLU 285 H 0.16 0.65 -0.13 -0.55 8.60 8.73 3hjuA1 GLU 285 HA 0.02 0.02 0.37 -0.75 4.29 3.94 3hjuA1 GLU 285 HB2 0.09 0.05 0.06 -0.04 2.09 2.26 3hjuA1 GLU 285 HB3 0.08 -0.04 -0.02 -0.04 1.99 1.97 3hjuA1 GLU 285 HG2 0.22 0.47 0.14 -0.04 2.34 3.13 3hjuA1 GLU 285 HG3 0.22 -0.11 -0.09 -0.04 2.34 2.31 3hjuA1 ILE 286 H 0.00 0.45 -0.21 -0.55 8.25 7.95 3hjuA1 ILE 286 HA -0.01 0.03 0.42 -0.75 4.18 3.86 3hjuA1 ILE 286 HB -0.12 0.08 0.09 -0.04 1.89 1.90 3hjuA1 ILE 286 HG12 -0.16 -0.03 -0.07 -0.04 1.49 1.19 3hjuA1 ILE 286 HG13 -0.08 0.08 0.01 -0.04 1.21 1.17 3hjuA1 ILE 286 HG23 -0.14 -0.01 -0.17 -0.04 0.93 0.57 3hjuA1 ILE 286 HD13 -0.21 -0.04 -0.13 -0.04 0.88 0.46 3hjuA1 ASN 287 H -0.03 0.52 -0.23 -0.55 8.53 8.25 3hjuA1 ASN 287 HA -0.05 0.01 0.40 -0.75 4.76 4.36 3hjuA1 ASN 287 HB2 0.00 0.06 0.13 -0.04 2.88 3.03 3hjuA1 ASN 287 HB3 -0.11 0.18 0.27 -0.04 2.79 3.09 3hjuA1 ASN 287 HD21 0.02 0.01 -0.05 -0.04 7.03 6.97 3hjuA1 ASN 287 HD22 0.05 -0.03 -0.04 -0.04 7.74 7.67 3hjuA1 MET 288 H -0.17 0.65 -0.03 -0.55 8.47 8.37 3hjuA1 MET 288 HA -0.07 0.01 0.22 -0.75 4.52 3.93 3hjuA1 MET 288 HB2 -0.01 0.05 -0.01 -0.04 2.15 2.13 3hjuA1 MET 288 HB3 -0.04 -0.03 -0.01 -0.04 2.03 1.90 3hjuA1 MET 288 HG2 -0.58 0.32 0.09 -0.04 2.63 2.42 3hjuA1 MET 288 HG3 -0.23 -0.07 -0.04 -0.04 2.56 2.17 3hjuA1 MET 288 HE3 -0.08 -0.01 -0.08 -0.04 2.10 1.90 3hjuA1 TRP 289 H 0.20 0.48 -0.27 -0.55 7.97 7.83 3hjuA1 TRP 289 HA -0.03 0.02 0.33 -0.75 4.62 4.18 3hjuA1 TRP 289 HB2 -0.03 0.04 0.08 -0.04 3.23 3.28 3hjuA1 TRP 289 HB3 -0.05 0.03 0.08 -0.04 3.23 3.24 3hjuA1 TRP 289 HD1 -0.00 -0.03 -0.06 -0.04 7.22 7.09 3hjuA1 TRP 289 HE1 -0.00 0.05 -0.21 -0.04 10.20 9.99 3hjuA1 TRP 289 HE3 -0.06 0.04 -0.42 -0.04 7.59 7.11 3hjuA1 TRP 289 HZ2 0.06 0.03 -0.40 -0.04 7.44 7.10 3hjuA1 TRP 289 HZ3 0.26 -0.01 -0.26 -0.04 7.13 7.07 3hjuA1 TRP 289 HH2 0.21 0.02 -0.13 -0.04 7.19 7.26 3hjuA1 VAL 290 H 0.17 0.61 -0.11 -0.55 8.24 8.35 3hjuA1 VAL 290 HA -0.15 0.07 0.40 -0.75 4.13 3.70 3hjuA1 VAL 290 HB -0.08 0.10 0.11 -0.04 2.12 2.21 3hjuA1 VAL 290 HG13 -0.45 -0.00 -0.28 -0.04 0.97 0.19 3hjuA1 VAL 290 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 3hjuA1 SER 291 H -0.06 0.59 -0.03 -0.55 8.46 8.41 3hjuA1 SER 291 HA -0.07 0.03 0.43 -0.75 4.49 4.12 3hjuA1 SER 291 HB2 -0.05 0.06 0.13 -0.04 3.95 4.06 3hjuA1 SER 291 HB3 -0.05 0.06 0.11 -0.04 3.93 4.01 3hjuA1 GLN 292 H -0.13 0.45 -0.36 -0.55 8.47 7.88 3hjuA1 GLN 292 HA -0.08 0.02 0.49 -0.75 4.36 4.03 3hjuA1 GLN 292 HB2 -0.27 0.10 -0.04 -0.04 2.15 1.90 3hjuA1 GLN 292 HB3 -0.13 -0.07 0.04 -0.04 2.02 1.82 3hjuA1 GLN 292 HG2 -0.09 0.57 0.17 -0.04 2.40 3.01 3hjuA1 GLN 292 HG3 -0.12 -0.09 -0.01 -0.04 2.39 2.13 3hjuA1 GLN 292 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.83 3hjuA1 GLN 292 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.61 3hjuA1 ARG 293 H -0.22 0.38 -0.29 -0.55 8.46 7.78 3hjuA1 ARG 293 HA -0.10 0.08 0.80 -0.75 4.34 4.36 3hjuA1 ARG 293 HB2 -0.27 0.09 0.12 -0.04 1.90 1.79 3hjuA1 ARG 293 HB3 0.04 0.02 0.15 -0.04 1.80 1.97 3hjuA1 ARG 293 HG2 -0.27 -0.00 0.04 -0.04 1.67 1.39 3hjuA1 ARG 293 HG3 -0.44 -0.09 -0.16 -0.04 1.67 0.94 3hjuA1 ARG 293 HD2 -2.01 0.11 -0.02 -0.04 3.22 1.25 3hjuA1 ARG 293 HD3 -0.82 0.05 -0.00 -0.04 3.22 2.40 3hjuA1 THR 294 H -0.06 0.16 -0.41 -0.55 8.28 7.42 3hjuA1 THR 294 HA 0.11 0.21 0.94 -0.75 4.39 4.89 3hjuA1 THR 294 HB -0.04 0.00 0.03 -0.04 4.32 4.27 3hjuA1 THR 294 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 3hjuA1 ALA 295 H -0.03 0.32 -0.00 -0.55 8.40 8.14 3hjuA1 ALA 295 HA -0.01 0.06 0.52 -0.75 4.34 4.16 3hjuA1 ALA 295 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 3hjuA1 THR 296 H -0.02 0.11 -0.37 -0.55 8.28 7.45 3hjuA1 THR 296 HA -0.02 0.00 0.32 -0.75 4.39 3.94 3hjuA1 THR 296 HB -0.01 0.15 -0.13 -0.04 4.32 4.29 3hjuA1 THR 296 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 3hjuA1 ALA 297 H 0.03 0.17 -0.41 -0.55 8.40 7.64 3hjuA1 ALA 297 HA 0.02 0.02 0.23 -0.75 4.34 3.85 3hjuA1 ALA 297 HB3 0.03 0.04 0.05 -0.04 1.41 1.49