============================================================================= 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 22 1.000 30.861 78.483 1.714 -99.200 -91.000 HIS 26 0.900 31.901 82.112 -0.404 -99.200 -91.000 PHE 40 1.000 39.475 75.556 -4.811 -99.200 -91.000 PHE 46 1.000 35.578 75.760 -1.208 -99.200 -91.000 TRP 47 1.040 40.169 71.170 2.555 -99.200 -91.000 TRP6 47 1.020 39.300 71.206 0.364 -99.200 -91.000 TYR 64 0.840 38.946 63.581 19.089 -99.200 -91.000 TYR 71 0.840 29.568 56.630 7.705 -99.200 -91.000 HIS 74 0.900 31.500 62.463 4.882 -99.200 -91.000 TYR 92 0.840 33.550 67.141 1.826 -99.200 -91.000 HIS 95 0.900 40.401 67.515 4.860 -99.200 -91.000 TYR 115 0.840 48.608 62.704 13.501 -99.200 -91.000 TYR 124 0.840 48.075 69.628 10.377 -99.200 -91.000 HIS 152 0.900 62.155 56.230 14.433 -99.200 -91.000 TYR 153 0.840 57.282 49.691 12.123 -99.200 -91.000 PHE 160 1.000 51.545 57.125 -10.673 -99.200 -91.000 TRP 161 1.040 47.004 55.504 -10.328 -99.200 -91.000 TRP6 161 1.020 46.829 56.726 -12.336 -99.200 -91.000 TYR 174 0.840 45.823 51.518 4.056 -99.200 -91.000 PHE 191 1.000 53.716 51.822 9.115 -99.200 -91.000 PHE 200 1.000 55.289 62.269 2.013 -99.200 -91.000 PHE 221 1.000 56.126 57.334 1.810 -99.200 -91.000 HIS 234 0.900 46.234 46.914 17.480 -99.200 -91.000 TYR 240 0.840 41.411 42.056 9.026 -99.200 -91.000 HIS 267 0.900 24.725 73.608 -15.743 -99.200 -91.000 TYR 271 0.840 20.646 74.828 -24.765 -99.200 -91.000 HIS 273 0.900 11.673 72.903 -20.637 -99.200 -91.000 PHE 278 1.000 13.334 71.191 -37.080 -99.200 -91.000 HIS 284 0.900 7.428 72.846 -25.229 -99.200 -91.000 PHE 285 1.000 10.893 69.565 -31.710 -99.200 -91.000 TYR 296 0.840 12.726 63.771 -12.108 -99.200 -91.000 TYR 305 0.840 21.289 50.869 -4.732 -99.200 -91.000 TYR 307 0.840 20.005 61.238 -0.603 -99.200 -91.000 HIS 317 0.900 22.426 45.787 7.338 -99.200 -91.000 TYR 329 0.840 21.308 51.174 -10.832 -99.200 -91.000 PHE 345 1.000 23.420 72.586 -22.524 -99.200 -91.000 TYR 350 0.840 32.595 67.835 -29.619 -99.200 -91.000 PHE 354 1.000 27.114 76.734 -23.539 -99.200 -91.000 PHE 359 1.000 28.177 69.617 -15.522 -99.200 -91.000 TYR 366 0.840 33.072 60.094 -8.340 -99.200 -91.000 PHE 384 1.000 23.809 38.391 -4.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ivhA1 VAL 6 HA 0.03 -0.08 0.16 -0.75 4.13 3.49 1ivhA1 VAL 6 HB 0.03 -0.06 -0.08 -0.04 2.12 1.96 1ivhA1 VAL 6 HG13 0.01 0.01 0.00 -0.04 0.97 0.95 1ivhA1 VAL 6 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.87 1ivhA1 ASP 7 H 0.04 0.13 -0.02 -0.55 8.40 8.00 1ivhA1 ASP 7 HA 0.06 0.24 0.98 -0.75 4.63 5.15 1ivhA1 ASP 7 HB2 0.05 0.05 -0.09 -0.04 2.71 2.68 1ivhA1 ASP 7 HB3 0.06 -0.07 0.11 -0.04 2.70 2.76 1ivhA1 ASP 8 H 0.07 0.26 -0.04 -0.55 8.40 8.14 1ivhA1 ASP 8 HA 0.05 0.04 0.35 -0.75 4.63 4.32 1ivhA1 ASP 8 HB2 0.08 0.09 0.07 -0.04 2.71 2.91 1ivhA1 ASP 8 HB3 0.07 0.01 0.17 -0.04 2.70 2.92 1ivhA1 ALA 9 H 0.05 0.24 0.24 -0.55 8.40 8.37 1ivhA1 ALA 9 HA 0.08 0.10 0.48 -0.75 4.34 4.25 1ivhA1 ALA 9 HB3 0.05 0.02 0.19 -0.04 1.41 1.63 1ivhA1 ILE 10 H 0.05 0.73 -0.71 -0.55 8.25 7.77 1ivhA1 ILE 10 HA 0.04 0.08 0.37 -0.75 4.18 3.92 1ivhA1 ILE 10 HB 0.04 -0.05 -0.03 -0.04 1.89 1.80 1ivhA1 ILE 10 HG12 0.02 0.02 0.03 -0.04 1.49 1.53 1ivhA1 ILE 10 HG13 0.03 -0.01 0.04 -0.04 1.21 1.23 1ivhA1 ILE 10 HG23 0.02 0.08 -0.17 -0.04 0.93 0.82 1ivhA1 ILE 10 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 1ivhA1 ASN 11 H 0.08 0.02 -0.33 -0.55 8.53 7.75 1ivhA1 ASN 11 HA 0.09 0.10 0.39 -0.75 4.76 4.59 1ivhA1 ASN 11 HB2 0.22 -0.09 -0.10 -0.04 2.88 2.87 1ivhA1 ASN 11 HB3 0.55 0.03 -0.04 -0.04 2.79 3.29 1ivhA1 ASN 11 HD21 0.10 0.05 -0.18 -0.04 7.03 6.96 1ivhA1 ASN 11 HD22 0.22 -0.06 -0.11 -0.04 7.74 7.75 1ivhA1 GLY 12 H 0.07 0.24 -0.58 -0.55 8.43 7.62 1ivhA1 GLY 12 HA2 0.04 0.05 0.18 -0.51 4.01 3.77 1ivhA1 GLY 12 HA3 0.06 0.13 0.52 -0.51 4.01 4.20 1ivhA1 LEU 13 H 0.05 0.10 -0.02 -0.55 8.37 7.96 1ivhA1 LEU 13 HA -0.01 0.11 0.61 -0.75 4.35 4.31 1ivhA1 LEU 13 HB2 0.04 -0.03 0.05 -0.04 1.64 1.66 1ivhA1 LEU 13 HB3 -0.00 0.02 -0.11 -0.04 1.64 1.51 1ivhA1 LEU 13 HG -0.09 -0.04 -0.09 -0.04 1.64 1.38 1ivhA1 LEU 13 HD13 -0.08 0.01 -0.37 -0.04 0.93 0.46 1ivhA1 LEU 13 HD23 0.02 0.01 -0.11 -0.04 0.89 0.76 1ivhA1 SER 14 H -0.01 0.08 0.14 -0.55 8.46 8.12 1ivhA1 SER 14 HA 0.00 0.20 0.50 -0.75 4.49 4.44 1ivhA1 SER 14 HB2 -0.01 -0.01 0.17 -0.04 3.95 4.06 1ivhA1 SER 14 HB3 -0.01 0.15 0.13 -0.04 3.93 4.16 1ivhA1 GLU 15 H -0.00 0.21 0.16 -0.55 8.60 8.42 1ivhA1 GLU 15 HA 0.00 0.14 0.38 -0.75 4.29 4.06 1ivhA1 GLU 15 HB2 0.00 0.07 0.15 -0.04 2.09 2.27 1ivhA1 GLU 15 HB3 -0.00 -0.03 0.17 -0.04 1.99 2.09 1ivhA1 GLU 15 HG2 -0.00 0.05 0.00 -0.04 2.34 2.36 1ivhA1 GLU 15 HG3 -0.00 0.00 -0.18 -0.04 2.34 2.11 1ivhA1 GLU 16 H -0.01 0.12 -0.08 -0.55 8.60 8.08 1ivhA1 GLU 16 HA -0.01 0.12 0.33 -0.75 4.29 3.98 1ivhA1 GLU 16 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 1ivhA1 GLU 16 HB3 -0.02 0.10 0.02 -0.04 1.99 2.05 1ivhA1 GLU 16 HG2 -0.02 0.11 0.03 -0.04 2.34 2.42 1ivhA1 GLU 16 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 1ivhA1 GLN 17 H -0.02 0.09 -0.36 -0.55 8.47 7.64 1ivhA1 GLN 17 HA -0.03 0.09 0.48 -0.75 4.36 4.14 1ivhA1 GLN 17 HB2 -0.03 0.06 0.04 -0.04 2.15 2.19 1ivhA1 GLN 17 HB3 -0.05 0.04 0.03 -0.04 2.02 1.99 1ivhA1 GLN 17 HG2 -0.04 0.04 -0.01 -0.04 2.40 2.35 1ivhA1 GLN 17 HG3 -0.03 -0.08 0.02 -0.04 2.39 2.26 1ivhA1 GLN 17 HE21 -0.03 0.08 0.01 -0.04 6.97 6.99 1ivhA1 GLN 17 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 1ivhA1 ARG 18 H -0.01 0.45 -0.28 -0.55 8.46 8.08 1ivhA1 ARG 18 HA 0.01 0.02 0.41 -0.75 4.34 4.03 1ivhA1 ARG 18 HB2 0.01 0.16 0.12 -0.04 1.90 2.14 1ivhA1 ARG 18 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 1ivhA1 ARG 18 HG2 0.02 -0.08 -0.03 -0.04 1.67 1.54 1ivhA1 ARG 18 HG3 0.01 0.39 -0.16 -0.04 1.67 1.86 1ivhA1 ARG 18 HD2 0.01 -0.12 -0.07 -0.04 3.22 3.00 1ivhA1 ARG 18 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1ivhA1 GLN 19 H -0.01 0.46 -0.19 -0.55 8.47 8.19 1ivhA1 GLN 19 HA 0.00 0.04 0.51 -0.75 4.36 4.15 1ivhA1 GLN 19 HB2 -0.01 0.15 0.19 -0.04 2.15 2.43 1ivhA1 GLN 19 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.96 1ivhA1 GLN 19 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.35 1ivhA1 GLN 19 HG3 -0.00 0.10 -0.02 -0.04 2.39 2.43 1ivhA1 GLN 19 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 1ivhA1 GLN 19 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 1ivhA1 LEU 20 H -0.02 0.44 -0.13 -0.55 8.37 8.11 1ivhA1 LEU 20 HA -0.03 0.05 0.38 -0.75 4.35 4.00 1ivhA1 LEU 20 HB2 -0.03 0.06 0.14 -0.04 1.64 1.77 1ivhA1 LEU 20 HB3 -0.03 0.10 0.21 -0.04 1.64 1.88 1ivhA1 LEU 20 HG -0.04 -0.02 -0.17 -0.04 1.64 1.37 1ivhA1 LEU 20 HD13 -0.06 0.00 -0.00 -0.04 0.93 0.83 1ivhA1 LEU 20 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 1ivhA1 ARG 21 H -0.01 0.52 -0.17 -0.55 8.46 8.26 1ivhA1 ARG 21 HA 0.01 -0.00 0.31 -0.75 4.34 3.90 1ivhA1 ARG 21 HB2 0.02 -0.03 0.07 -0.04 1.90 1.92 1ivhA1 ARG 21 HB3 0.02 0.10 0.15 -0.04 1.80 2.03 1ivhA1 ARG 21 HG2 0.03 0.03 -0.10 -0.04 1.67 1.59 1ivhA1 ARG 21 HG3 0.03 -0.06 -0.15 -0.04 1.67 1.46 1ivhA1 ARG 21 HD2 0.06 0.01 -0.04 -0.04 3.22 3.20 1ivhA1 ARG 21 HD3 0.06 0.00 -0.01 -0.04 3.22 3.23 1ivhA1 GLN 22 H 0.01 0.38 -0.40 -0.55 8.47 7.91 1ivhA1 GLN 22 HA 0.02 -0.01 0.39 -0.75 4.36 4.01 1ivhA1 GLN 22 HB2 0.01 0.23 0.25 -0.04 2.15 2.60 1ivhA1 GLN 22 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 1ivhA1 GLN 22 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 1ivhA1 GLN 22 HG3 0.02 -0.03 -0.03 -0.04 2.39 2.31 1ivhA1 GLN 22 HE21 0.02 -0.04 0.00 -0.04 6.97 6.91 1ivhA1 GLN 22 HE22 0.02 0.07 0.01 -0.04 7.69 7.74 1ivhA1 THR 23 H 0.00 0.74 0.00 -0.55 8.28 8.47 1ivhA1 THR 23 HA 0.03 -0.02 0.36 -0.75 4.39 4.01 1ivhA1 THR 23 HB -0.03 0.07 0.15 -0.04 4.32 4.47 1ivhA1 THR 23 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.09 1ivhA1 MET 24 H -0.00 0.61 -0.13 -0.55 8.47 8.40 1ivhA1 MET 24 HA 0.02 -0.02 0.37 -0.75 4.52 4.14 1ivhA1 MET 24 HB2 0.01 0.08 0.15 -0.04 2.15 2.34 1ivhA1 MET 24 HB3 0.00 -0.06 -0.00 -0.04 2.03 1.93 1ivhA1 MET 24 HG2 -0.05 0.25 0.02 -0.04 2.63 2.81 1ivhA1 MET 24 HG3 -0.06 -0.08 -0.03 -0.04 2.56 2.35 1ivhA1 MET 24 HE3 -0.13 -0.02 -0.01 -0.04 2.10 1.89 1ivhA1 ALA 25 H 0.04 0.70 -0.01 -0.55 8.40 8.59 1ivhA1 ALA 25 HA 0.06 -0.04 0.29 -0.75 4.34 3.90 1ivhA1 ALA 25 HB3 0.04 0.02 0.13 -0.04 1.41 1.55 1ivhA1 LYS 26 H 0.06 0.64 -0.12 -0.55 8.42 8.44 1ivhA1 LYS 26 HA 0.03 0.00 0.42 -0.75 4.32 4.02 1ivhA1 LYS 26 HB2 0.04 0.05 0.12 -0.04 1.87 2.04 1ivhA1 LYS 26 HB3 0.08 0.08 0.09 -0.04 1.79 2.00 1ivhA1 LYS 26 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.37 1ivhA1 LYS 26 HG3 0.02 -0.03 0.05 -0.04 1.46 1.45 1ivhA1 LYS 26 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1ivhA1 LYS 26 HD3 0.05 0.01 -0.03 -0.04 1.68 1.66 1ivhA1 LYS 26 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1ivhA1 LYS 26 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1ivhA1 PHE 27 H 0.22 0.62 -0.05 -0.55 8.34 8.57 1ivhA1 PHE 27 HA 0.07 0.01 0.51 -0.75 4.62 4.46 1ivhA1 PHE 27 HB2 0.04 0.06 0.13 -0.04 3.15 3.34 1ivhA1 PHE 27 HB3 0.03 0.09 0.24 -0.04 3.06 3.37 1ivhA1 PHE 27 HD2 0.09 0.01 -0.08 -0.04 7.28 7.26 1ivhA1 PHE 27 HE2 -0.17 -0.01 -0.08 -0.04 7.38 7.09 1ivhA1 PHE 27 HZ -0.24 -0.02 -0.06 -0.04 7.32 6.96 1ivhA1 LEU 28 H 0.26 0.82 0.09 -0.55 8.37 9.00 1ivhA1 LEU 28 HA 0.17 -0.08 0.41 -0.75 4.35 4.10 1ivhA1 LEU 28 HB2 0.11 0.16 0.02 -0.04 1.64 1.89 1ivhA1 LEU 28 HB3 0.14 -0.11 0.05 -0.04 1.64 1.69 1ivhA1 LEU 28 HG 0.21 0.19 -0.01 -0.04 1.64 1.99 1ivhA1 LEU 28 HD13 0.08 -0.01 -0.25 -0.04 0.93 0.71 1ivhA1 LEU 28 HD23 0.39 -0.03 -0.06 -0.04 0.89 1.15 1ivhA1 GLN 29 H 0.04 0.55 -0.34 -0.55 8.47 8.18 1ivhA1 GLN 29 HA 0.01 -0.03 0.43 -0.75 4.36 4.02 1ivhA1 GLN 29 HB2 0.02 0.25 0.18 -0.04 2.15 2.56 1ivhA1 GLN 29 HB3 -0.02 0.18 0.17 -0.04 2.02 2.31 1ivhA1 GLN 29 HG2 -0.02 -0.03 -0.07 -0.04 2.40 2.24 1ivhA1 GLN 29 HG3 0.01 -0.03 0.06 -0.04 2.39 2.38 1ivhA1 GLN 29 HE21 0.00 -0.06 0.01 -0.04 6.97 6.88 1ivhA1 GLN 29 HE22 -0.01 0.11 0.05 -0.04 7.69 7.80 1ivhA1 GLU 30 H -0.15 0.37 -0.20 -0.55 8.60 8.07 1ivhA1 GLU 30 HA -0.12 0.17 0.91 -0.75 4.29 4.50 1ivhA1 GLU 30 HB2 -0.30 -0.05 0.07 -0.04 2.09 1.76 1ivhA1 GLU 30 HB3 -0.16 -0.02 0.04 -0.04 1.99 1.81 1ivhA1 GLU 30 HG2 -0.21 0.27 0.21 -0.04 2.34 2.57 1ivhA1 GLU 30 HG3 -0.72 0.06 0.11 -0.04 2.34 1.75 1ivhA1 HIS 31 H -0.24 0.49 0.12 -0.55 8.41 8.24 1ivhA1 HIS 31 HA -0.07 0.22 0.99 -0.75 4.63 5.01 1ivhA1 HIS 31 HB2 -0.64 0.06 0.03 -0.04 3.26 2.67 1ivhA1 HIS 31 HB3 0.03 -0.08 0.03 -0.04 3.20 3.14 1ivhA1 HIS 31 HD2 -0.04 0.01 0.01 -0.04 6.97 6.90 1ivhA1 HIS 31 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.65 1ivhA1 LEU 32 H 0.03 0.43 0.10 -0.55 8.37 8.39 1ivhA1 LEU 32 HA -0.12 0.16 1.05 -0.75 4.35 4.68 1ivhA1 LEU 32 HB2 0.14 -0.02 -0.10 -0.04 1.64 1.61 1ivhA1 LEU 32 HB3 0.11 0.06 0.15 -0.04 1.64 1.92 1ivhA1 LEU 32 HG -0.10 0.05 -0.31 -0.04 1.64 1.24 1ivhA1 LEU 32 HD13 -0.66 -0.03 -0.01 -0.04 0.93 0.18 1ivhA1 LEU 32 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 1ivhA1 ALA 33 H 0.01 0.69 0.22 -0.55 8.40 8.78 1ivhA1 ALA 33 HA 0.01 0.11 0.37 -0.75 4.34 4.08 1ivhA1 ALA 33 HB3 0.03 0.07 0.13 -0.04 1.41 1.59 1ivhA1 PRO 34 HA -0.01 0.10 0.63 -0.51 4.44 4.65 1ivhA1 PRO 34 HB2 -0.02 -0.02 -0.00 -0.04 2.28 2.20 1ivhA1 PRO 34 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 1ivhA1 PRO 34 HG2 -0.02 -0.02 -0.20 -0.04 2.03 1.75 1ivhA1 PRO 34 HG3 -0.03 0.18 -0.03 -0.04 2.03 2.10 1ivhA1 PRO 34 HD2 -0.02 -0.12 -0.54 -0.04 3.68 2.96 1ivhA1 PRO 34 HD3 -0.02 0.42 0.04 -0.04 3.65 4.04 1ivhA1 LYS 35 H -0.05 0.45 -0.29 -0.55 8.42 7.98 1ivhA1 LYS 35 HA -0.03 0.10 0.71 -0.75 4.32 4.35 1ivhA1 LYS 35 HB2 -0.12 0.16 0.09 -0.04 1.87 1.96 1ivhA1 LYS 35 HB3 -0.04 -0.15 0.08 -0.04 1.79 1.64 1ivhA1 LYS 35 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 1ivhA1 LYS 35 HG3 0.00 0.07 -0.10 -0.04 1.46 1.40 1ivhA1 LYS 35 HD2 0.07 -0.01 0.07 -0.04 1.69 1.78 1ivhA1 LYS 35 HD3 0.14 -0.14 0.03 -0.04 1.68 1.67 1ivhA1 LYS 35 HE2 0.09 0.37 0.08 -0.04 2.99 3.49 1ivhA1 LYS 35 HE3 0.16 -0.10 0.07 -0.04 2.99 3.07 1ivhA1 ALA 36 H -0.08 0.45 -0.11 -0.55 8.40 8.12 1ivhA1 ALA 36 HA -0.13 -0.10 0.36 -0.75 4.34 3.71 1ivhA1 ALA 36 HB3 -0.04 0.06 0.14 -0.04 1.41 1.53 1ivhA1 GLN 37 H -0.06 0.26 -0.24 -0.55 8.47 7.88 1ivhA1 GLN 37 HA -0.09 0.04 0.49 -0.75 4.36 4.04 1ivhA1 GLN 37 HB2 -0.09 0.06 0.09 -0.04 2.15 2.17 1ivhA1 GLN 37 HB3 -0.07 0.02 0.07 -0.04 2.02 2.00 1ivhA1 GLN 37 HG2 -0.08 -0.09 -0.03 -0.04 2.40 2.16 1ivhA1 GLN 37 HG3 -0.12 0.06 0.01 -0.04 2.39 2.30 1ivhA1 GLN 37 HE21 -0.08 -0.06 -0.00 -0.04 6.97 6.79 1ivhA1 GLN 37 HE22 -0.09 0.14 0.00 -0.04 7.69 7.70 1ivhA1 GLU 38 H -0.05 0.25 -0.10 -0.55 8.60 8.16 1ivhA1 GLU 38 HA -0.03 0.03 0.43 -0.75 4.29 3.97 1ivhA1 GLU 38 HB2 -0.02 0.02 0.16 -0.04 2.09 2.20 1ivhA1 GLU 38 HB3 -0.02 0.09 0.18 -0.04 1.99 2.20 1ivhA1 GLU 38 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 1ivhA1 GLU 38 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.22 1ivhA1 ILE 39 H -0.07 0.56 -0.09 -0.55 8.25 8.10 1ivhA1 ILE 39 HA -0.00 0.19 0.38 -0.75 4.18 4.00 1ivhA1 ILE 39 HB -0.13 0.11 0.10 -0.04 1.89 1.93 1ivhA1 ILE 39 HG12 -0.10 -0.09 0.04 -0.04 1.49 1.31 1ivhA1 ILE 39 HG13 -0.13 0.21 -0.06 -0.04 1.21 1.19 1ivhA1 ILE 39 HG23 -0.10 0.01 -0.24 -0.04 0.93 0.57 1ivhA1 ILE 39 HD13 -0.68 -0.02 -0.11 -0.04 0.88 0.03 1ivhA1 ASP 40 H -0.06 0.48 -0.15 -0.55 8.40 8.11 1ivhA1 ASP 40 HA -0.03 0.21 0.42 -0.75 4.63 4.48 1ivhA1 ASP 40 HB2 -0.06 -0.10 0.15 -0.04 2.71 2.66 1ivhA1 ASP 40 HB3 -0.07 0.15 0.22 -0.04 2.70 2.96 1ivhA1 ARG 41 H -0.05 0.59 -0.05 -0.55 8.46 8.40 1ivhA1 ARG 41 HA -0.04 0.01 0.41 -0.75 4.34 3.97 1ivhA1 ARG 41 HB2 -0.05 0.04 0.13 -0.04 1.90 1.98 1ivhA1 ARG 41 HB3 -0.03 0.02 0.15 -0.04 1.80 1.89 1ivhA1 ARG 41 HG2 -0.03 -0.00 -0.16 -0.04 1.67 1.44 1ivhA1 ARG 41 HG3 -0.04 -0.03 0.05 -0.04 1.67 1.61 1ivhA1 ARG 41 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.08 1ivhA1 ARG 41 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1ivhA1 SER 42 H -0.02 0.67 -0.07 -0.55 8.46 8.50 1ivhA1 SER 42 HA -0.01 0.07 0.58 -0.75 4.49 4.37 1ivhA1 SER 42 HB2 0.01 0.04 0.11 -0.04 3.95 4.07 1ivhA1 SER 42 HB3 0.00 -0.08 0.07 -0.04 3.93 3.88 1ivhA1 ASN 43 H -0.01 0.37 -0.41 -0.55 8.53 7.93 1ivhA1 ASN 43 HA -0.00 -0.09 -0.00 -0.75 4.76 3.91 1ivhA1 ASN 43 HB2 -0.01 0.08 -0.15 -0.04 2.88 2.76 1ivhA1 ASN 43 HB3 -0.00 0.19 0.29 -0.04 2.79 3.23 1ivhA1 ASN 43 HD21 0.00 0.05 0.09 -0.04 7.03 7.13 1ivhA1 ASN 43 HD22 -0.00 0.02 0.12 -0.04 7.74 7.85 1ivhA1 GLU 44 H 0.02 0.43 -0.06 -0.55 8.60 8.45 1ivhA1 GLU 44 HA 0.05 0.03 0.75 -0.75 4.29 4.36 1ivhA1 GLU 44 HB2 0.01 0.18 -0.52 -0.04 2.09 1.73 1ivhA1 GLU 44 HB3 0.02 -0.01 -0.22 -0.04 1.99 1.75 1ivhA1 GLU 44 HG2 0.04 -0.11 -0.47 -0.04 2.34 1.76 1ivhA1 GLU 44 HG3 0.01 0.01 -0.11 -0.04 2.34 2.21 1ivhA1 PHE 45 H 0.15 0.24 0.09 -0.55 8.34 8.27 1ivhA1 PHE 45 HA -0.03 0.13 0.84 -0.75 4.62 4.81 1ivhA1 PHE 45 HB2 -0.01 0.09 0.06 -0.04 3.15 3.25 1ivhA1 PHE 45 HB3 -0.03 0.02 0.23 -0.04 3.06 3.23 1ivhA1 PHE 45 HD2 0.02 0.03 0.02 -0.04 7.28 7.31 1ivhA1 PHE 45 HE2 0.03 0.07 -0.05 -0.04 7.38 7.39 1ivhA1 PHE 45 HZ -0.85 0.09 -0.08 -0.04 7.32 6.45 1ivhA1 LYS 46 H 0.17 0.29 0.03 -0.55 8.42 8.36 1ivhA1 LYS 46 HA -0.03 0.11 0.32 -0.75 4.32 3.97 1ivhA1 LYS 46 HB2 0.05 -0.00 0.09 -0.04 1.87 1.97 1ivhA1 LYS 46 HB3 -0.00 0.04 0.05 -0.04 1.79 1.84 1ivhA1 LYS 46 HG2 0.01 0.04 -0.01 -0.04 1.46 1.46 1ivhA1 LYS 46 HG3 0.03 -0.04 -0.10 -0.04 1.46 1.32 1ivhA1 LYS 46 HD2 0.07 -0.04 0.04 -0.04 1.69 1.73 1ivhA1 LYS 46 HD3 0.03 0.01 0.01 -0.04 1.68 1.68 1ivhA1 LYS 46 HE2 0.04 0.10 -0.04 -0.04 2.99 3.05 1ivhA1 LYS 46 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1ivhA1 ASN 47 H -0.23 0.10 -0.18 -0.55 8.53 7.68 1ivhA1 ASN 47 HA -0.14 0.22 0.68 -0.75 4.76 4.77 1ivhA1 ASN 47 HB2 -0.14 0.02 0.04 -0.04 2.88 2.76 1ivhA1 ASN 47 HB3 -0.01 0.03 0.15 -0.04 2.79 2.91 1ivhA1 ASN 47 HD21 0.07 0.04 0.00 -0.04 7.03 7.11 1ivhA1 ASN 47 HD22 0.07 0.02 0.02 -0.04 7.74 7.80 1ivhA1 LEU 48 H -0.65 0.46 -0.44 -0.55 8.37 7.19 1ivhA1 LEU 48 HA -0.75 -0.02 0.28 -0.75 4.35 3.11 1ivhA1 LEU 48 HB2 -0.35 0.06 0.15 -0.04 1.64 1.46 1ivhA1 LEU 48 HB3 -0.28 0.04 0.09 -0.04 1.64 1.46 1ivhA1 LEU 48 HG -0.53 0.05 -0.38 -0.04 1.64 0.74 1ivhA1 LEU 48 HD13 -0.64 -0.02 0.02 -0.04 0.93 0.25 1ivhA1 LEU 48 HD23 -0.26 0.00 -0.03 -0.04 0.89 0.56 1ivhA1 ARG 49 H -0.14 0.16 -0.12 -0.55 8.46 7.80 1ivhA1 ARG 49 HA -0.01 0.16 0.49 -0.75 4.34 4.23 1ivhA1 ARG 49 HB2 -0.01 -0.04 0.02 -0.04 1.90 1.83 1ivhA1 ARG 49 HB3 0.02 0.10 0.03 -0.04 1.80 1.91 1ivhA1 ARG 49 HG2 -0.09 -0.08 0.05 -0.04 1.67 1.51 1ivhA1 ARG 49 HG3 -0.03 0.04 0.02 -0.04 1.67 1.65 1ivhA1 ARG 49 HD2 -0.13 -0.05 -0.07 -0.04 3.22 2.93 1ivhA1 ARG 49 HD3 -0.08 0.01 -0.01 -0.04 3.22 3.10 1ivhA1 GLU 50 H -0.00 0.10 -0.19 -0.55 8.60 7.96 1ivhA1 GLU 50 HA 0.08 0.09 0.46 -0.75 4.29 4.16 1ivhA1 GLU 50 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 1ivhA1 GLU 50 HB3 0.03 0.15 0.24 -0.04 1.99 2.38 1ivhA1 GLU 50 HG2 0.08 -0.01 -0.00 -0.04 2.34 2.37 1ivhA1 GLU 50 HG3 0.10 -0.02 -0.20 -0.04 2.34 2.18 1ivhA1 PHE 51 H 0.23 0.65 -0.00 -0.55 8.34 8.67 1ivhA1 PHE 51 HA 0.18 0.01 0.32 -0.75 4.62 4.38 1ivhA1 PHE 51 HB2 0.17 0.02 -0.01 -0.04 3.15 3.29 1ivhA1 PHE 51 HB3 0.55 0.08 0.04 -0.04 3.06 3.69 1ivhA1 PHE 51 HD2 0.48 0.03 -0.07 -0.04 7.28 7.68 1ivhA1 PHE 51 HE2 0.17 -0.01 -0.15 -0.04 7.38 7.35 1ivhA1 PHE 51 HZ 0.19 -0.02 -0.10 -0.04 7.32 7.35 1ivhA1 TRP 52 H 0.71 0.50 -0.20 -0.55 7.97 8.44 1ivhA1 TRP 52 HA -0.00 -0.08 0.36 -0.75 4.62 4.14 1ivhA1 TRP 52 HB2 0.10 0.14 0.18 -0.04 3.23 3.60 1ivhA1 TRP 52 HB3 0.09 0.16 0.01 -0.04 3.23 3.44 1ivhA1 TRP 52 HD1 0.27 0.16 0.06 -0.04 7.22 7.66 1ivhA1 TRP 52 HE1 0.35 -0.06 0.05 -0.04 10.20 10.49 1ivhA1 TRP 52 HE3 0.38 -0.04 -0.00 -0.04 7.59 7.89 1ivhA1 TRP 52 HZ2 0.26 -0.00 -0.31 -0.04 7.44 7.34 1ivhA1 TRP 52 HZ3 0.74 -0.07 -0.04 -0.04 7.13 7.72 1ivhA1 TRP 52 HH2 0.34 -0.03 -0.02 -0.04 7.19 7.44 1ivhA1 LYS 53 H 0.21 0.36 -0.42 -0.55 8.42 8.01 1ivhA1 LYS 53 HA 0.07 0.29 0.68 -0.75 4.32 4.61 1ivhA1 LYS 53 HB2 0.08 0.19 0.23 -0.04 1.87 2.33 1ivhA1 LYS 53 HB3 0.04 -0.08 0.06 -0.04 1.79 1.76 1ivhA1 LYS 53 HG2 0.08 -0.01 -0.08 -0.04 1.46 1.41 1ivhA1 LYS 53 HG3 0.13 0.25 0.02 -0.04 1.46 1.82 1ivhA1 LYS 53 HD2 0.06 -0.05 -0.01 -0.04 1.69 1.65 1ivhA1 LYS 53 HD3 0.04 -0.06 -0.00 -0.04 1.68 1.63 1ivhA1 LYS 53 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.92 1ivhA1 LYS 53 HE3 0.07 0.07 -0.05 -0.04 2.99 3.04 1ivhA1 GLN 54 H 0.00 0.39 -0.06 -0.55 8.47 8.25 1ivhA1 GLN 54 HA -0.08 0.03 0.37 -0.75 4.36 3.93 1ivhA1 GLN 54 HB2 -0.10 0.13 0.20 -0.04 2.15 2.34 1ivhA1 GLN 54 HB3 0.03 -0.05 0.02 -0.04 2.02 1.97 1ivhA1 GLN 54 HG2 0.03 -0.02 0.02 -0.04 2.40 2.38 1ivhA1 GLN 54 HG3 0.04 0.12 0.05 -0.04 2.39 2.56 1ivhA1 GLN 54 HE21 -0.14 -0.01 -0.03 -0.04 6.97 6.75 1ivhA1 GLN 54 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.60 1ivhA1 LEU 55 H -0.35 0.67 -0.03 -0.55 8.37 8.12 1ivhA1 LEU 55 HA -0.52 -0.04 0.33 -0.75 4.35 3.37 1ivhA1 LEU 55 HB2 -0.57 0.12 0.13 -0.04 1.64 1.28 1ivhA1 LEU 55 HB3 -0.53 -0.02 -0.11 -0.04 1.64 0.94 1ivhA1 LEU 55 HG -0.62 -0.07 -0.05 -0.04 1.64 0.87 1ivhA1 LEU 55 HD13 -0.90 0.01 -0.06 -0.04 0.93 -0.06 1ivhA1 LEU 55 HD23 -1.02 -0.01 -0.10 -0.04 0.89 -0.28 1ivhA1 GLY 56 H -0.17 0.54 -0.43 -0.55 8.43 7.83 1ivhA1 GLY 56 HA2 -0.12 -0.11 0.49 -0.51 4.01 3.75 1ivhA1 GLY 56 HA3 -0.07 0.27 0.25 -0.51 4.01 3.96 1ivhA1 ASN 57 H -0.13 0.46 -0.16 -0.55 8.53 8.16 1ivhA1 ASN 57 HA -0.07 0.05 0.48 -0.75 4.76 4.46 1ivhA1 ASN 57 HB2 -0.06 0.06 0.15 -0.04 2.88 2.99 1ivhA1 ASN 57 HB3 -0.12 0.07 0.16 -0.04 2.79 2.86 1ivhA1 ASN 57 HD21 -0.03 -0.06 -0.03 -0.04 7.03 6.87 1ivhA1 ASN 57 HD22 -0.07 -0.01 -0.06 -0.04 7.74 7.57 1ivhA1 LEU 58 H -0.25 0.42 -0.18 -0.55 8.37 7.81 1ivhA1 LEU 58 HA -0.19 0.04 0.49 -0.75 4.35 3.94 1ivhA1 LEU 58 HB2 -0.36 0.03 0.12 -0.04 1.64 1.39 1ivhA1 LEU 58 HB3 -0.30 -0.08 0.04 -0.04 1.64 1.27 1ivhA1 LEU 58 HG -0.52 0.20 -0.00 -0.04 1.64 1.27 1ivhA1 LEU 58 HD13 -1.30 -0.05 -0.10 -0.04 0.93 -0.55 1ivhA1 LEU 58 HD23 -0.40 -0.01 -0.03 -0.04 0.89 0.41 1ivhA1 GLY 59 H -0.16 0.25 -0.51 -0.55 8.43 7.47 1ivhA1 GLY 59 HA2 -0.09 0.19 0.27 -0.51 4.01 3.87 1ivhA1 GLY 59 HA3 -0.09 0.12 0.56 -0.51 4.01 4.08 1ivhA1 VAL 60 H -0.20 0.39 -0.03 -0.55 8.24 7.85 1ivhA1 VAL 60 HA -0.11 0.11 0.46 -0.75 4.13 3.84 1ivhA1 VAL 60 HB -0.17 -0.07 0.04 -0.04 2.12 1.88 1ivhA1 VAL 60 HG13 -0.19 0.01 -0.12 -0.04 0.97 0.63 1ivhA1 VAL 60 HG23 -0.35 0.06 -0.06 -0.04 0.95 0.56 1ivhA1 LEU 61 H -0.13 0.25 -0.22 -0.55 8.37 7.72 1ivhA1 LEU 61 HA -0.01 0.04 0.49 -0.75 4.35 4.11 1ivhA1 LEU 61 HB2 -0.13 0.14 0.02 -0.04 1.64 1.63 1ivhA1 LEU 61 HB3 -0.05 0.09 -0.08 -0.04 1.64 1.56 1ivhA1 LEU 61 HG -0.80 -0.02 -0.01 -0.04 1.64 0.77 1ivhA1 LEU 61 HD13 -0.54 -0.04 -0.11 -0.04 0.93 0.19 1ivhA1 LEU 61 HD23 -0.29 -0.01 -0.11 -0.04 0.89 0.44 1ivhA1 GLY 62 H -0.04 0.28 -0.17 -0.55 8.43 7.95 1ivhA1 GLY 62 HA2 -0.00 0.18 0.74 -0.51 4.01 4.41 1ivhA1 GLY 62 HA3 0.01 0.09 0.30 -0.51 4.01 3.90 1ivhA1 ILE 63 H -0.14 0.35 -0.77 -0.55 8.25 7.14 1ivhA1 ILE 63 HA -0.11 0.15 0.33 -0.75 4.18 3.80 1ivhA1 ILE 63 HB -0.14 0.14 0.06 -0.04 1.89 1.90 1ivhA1 ILE 63 HG12 -0.14 -0.09 -0.24 -0.04 1.49 0.98 1ivhA1 ILE 63 HG13 -0.11 0.03 0.01 -0.04 1.21 1.10 1ivhA1 ILE 63 HG23 -0.60 0.01 -0.09 -0.04 0.93 0.21 1ivhA1 ILE 63 HD13 -0.06 -0.01 -0.16 -0.04 0.88 0.61 1ivhA1 THR 64 H -0.18 0.16 -0.33 -0.55 8.28 7.38 1ivhA1 THR 64 HA -0.14 0.28 0.58 -0.75 4.39 4.36 1ivhA1 THR 64 HB -0.17 0.05 0.06 -0.04 4.32 4.22 1ivhA1 THR 64 HG23 -0.15 -0.04 -0.33 -0.04 1.22 0.66 1ivhA1 ALA 65 H -0.04 0.39 -0.48 -0.55 8.40 7.72 1ivhA1 ALA 65 HA 0.03 0.22 0.78 -0.75 4.34 4.61 1ivhA1 ALA 65 HB3 0.05 0.02 0.00 -0.04 1.41 1.44 1ivhA1 PRO 66 HA 0.01 0.06 0.36 -0.51 4.44 4.36 1ivhA1 PRO 66 HB2 0.15 -0.06 0.09 -0.04 2.28 2.42 1ivhA1 PRO 66 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1ivhA1 PRO 66 HG2 0.15 0.10 0.09 -0.04 2.03 2.33 1ivhA1 PRO 66 HG3 0.05 0.10 0.08 -0.04 2.03 2.23 1ivhA1 PRO 66 HD2 0.17 0.08 0.18 -0.04 3.68 4.07 1ivhA1 PRO 66 HD3 0.06 0.28 0.25 -0.04 3.65 4.20 1ivhA1 VAL 67 H -0.03 0.20 0.08 -0.55 8.24 7.94 1ivhA1 VAL 67 HA -0.02 0.44 0.32 -0.75 4.13 4.11 1ivhA1 VAL 67 HB -0.05 -0.06 -0.05 -0.04 2.12 1.92 1ivhA1 VAL 67 HG13 -0.04 0.05 0.02 -0.04 0.97 0.96 1ivhA1 VAL 67 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.76 1ivhA1 GLN 68 H -0.13 -0.02 -0.52 -0.55 8.47 7.26 1ivhA1 GLN 68 HA -0.18 0.11 0.42 -0.75 4.36 3.95 1ivhA1 GLN 68 HB2 -0.25 -0.02 0.05 -0.04 2.15 1.89 1ivhA1 GLN 68 HB3 -0.66 -0.02 -0.01 -0.04 2.02 1.29 1ivhA1 GLN 68 HG2 -0.55 0.05 -0.15 -0.04 2.40 1.71 1ivhA1 GLN 68 HG3 -0.25 -0.00 0.02 -0.04 2.39 2.11 1ivhA1 GLN 68 HE21 -0.10 -0.02 -0.03 -0.04 6.97 6.78 1ivhA1 GLN 68 HE22 -0.25 0.02 -0.05 -0.04 7.69 7.37 1ivhA1 TYR 69 H -0.10 0.32 -0.25 -0.55 8.29 7.70 1ivhA1 TYR 69 HA -0.01 0.17 0.58 -0.75 4.56 4.55 1ivhA1 TYR 69 HB2 0.00 0.03 -0.05 -0.04 3.06 3.00 1ivhA1 TYR 69 HB3 0.01 0.00 0.04 -0.04 2.98 2.99 1ivhA1 TYR 69 HD2 0.00 0.06 -0.07 -0.04 7.15 7.10 1ivhA1 TYR 69 HE2 0.00 0.02 -0.06 -0.04 6.85 6.77 1ivhA1 GLY 70 H -0.01 0.34 -0.71 -0.55 8.43 7.50 1ivhA1 GLY 70 HA2 -0.01 0.06 0.26 -0.51 4.01 3.82 1ivhA1 GLY 70 HA3 0.02 0.08 0.57 -0.51 4.01 4.16 1ivhA1 GLY 71 H 0.04 0.14 -0.19 -0.55 8.43 7.87 1ivhA1 GLY 71 HA2 0.00 0.06 0.52 -0.51 4.01 4.08 1ivhA1 GLY 71 HA3 0.02 0.14 0.03 -0.51 4.01 3.69 1ivhA1 SER 72 H -0.04 0.37 0.12 -0.55 8.46 8.37 1ivhA1 SER 72 HA -0.04 0.16 0.72 -0.75 4.49 4.57 1ivhA1 SER 72 HB2 -0.07 0.01 0.15 -0.04 3.95 3.99 1ivhA1 SER 72 HB3 -0.06 -0.09 0.09 -0.04 3.93 3.83 1ivhA1 GLY 73 H -0.04 0.39 -0.14 -0.55 8.43 8.09 1ivhA1 GLY 73 HA2 -0.04 -0.01 -0.03 -0.51 4.01 3.42 1ivhA1 GLY 73 HA3 -0.04 -0.07 0.31 -0.51 4.01 3.70 1ivhA1 LEU 74 H -0.08 0.55 0.03 -0.55 8.37 8.31 1ivhA1 LEU 74 HA -0.07 0.15 0.74 -0.75 4.35 4.42 1ivhA1 LEU 74 HB2 -0.09 0.11 0.00 -0.04 1.64 1.62 1ivhA1 LEU 74 HB3 -0.07 -0.28 0.16 -0.04 1.64 1.41 1ivhA1 LEU 74 HG -0.06 0.11 -0.23 -0.04 1.64 1.41 1ivhA1 LEU 74 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.77 1ivhA1 LEU 74 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.73 1ivhA1 GLY 75 H -0.08 0.02 0.13 -0.55 8.43 7.95 1ivhA1 GLY 75 HA2 -0.30 0.36 0.91 -0.51 4.01 4.47 1ivhA1 GLY 75 HA3 -0.12 0.03 0.34 -0.51 4.01 3.74 1ivhA1 TYR 76 H -0.28 0.28 0.12 -0.55 8.29 7.86 1ivhA1 TYR 76 HA 0.13 0.08 0.34 -0.75 4.56 4.35 1ivhA1 TYR 76 HB2 0.02 0.07 0.06 -0.04 3.06 3.17 1ivhA1 TYR 76 HB3 0.02 0.02 0.03 -0.04 2.98 3.01 1ivhA1 TYR 76 HD2 0.05 -0.01 -0.04 -0.04 7.15 7.11 1ivhA1 TYR 76 HE2 0.04 0.06 -0.06 -0.04 6.85 6.86 1ivhA1 LEU 77 H 0.06 0.13 -0.28 -0.55 8.37 7.73 1ivhA1 LEU 77 HA -0.01 0.13 0.40 -0.75 4.35 4.11 1ivhA1 LEU 77 HB2 -0.00 0.05 -0.08 -0.04 1.64 1.56 1ivhA1 LEU 77 HB3 -0.03 -0.05 0.00 -0.04 1.64 1.52 1ivhA1 LEU 77 HG -0.20 -0.04 -0.21 -0.04 1.64 1.14 1ivhA1 LEU 77 HD13 -0.28 0.06 0.06 -0.04 0.93 0.73 1ivhA1 LEU 77 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.75 1ivhA1 GLU 78 H -0.01 0.15 -0.21 -0.55 8.60 7.98 1ivhA1 GLU 78 HA -0.05 0.08 0.50 -0.75 4.29 4.07 1ivhA1 GLU 78 HB2 -0.04 0.09 -0.04 -0.04 2.09 2.06 1ivhA1 GLU 78 HB3 -0.04 -0.00 0.08 -0.04 1.99 1.98 1ivhA1 GLU 78 HG2 -0.04 0.31 0.16 -0.04 2.34 2.73 1ivhA1 GLU 78 HG3 -0.06 0.07 0.08 -0.04 2.34 2.39 1ivhA1 HIS 79 H 0.13 0.30 -0.26 -0.55 8.41 8.03 1ivhA1 HIS 79 HA 0.08 0.05 0.27 -0.75 4.63 4.28 1ivhA1 HIS 79 HB2 0.05 0.05 -0.04 -0.04 3.26 3.28 1ivhA1 HIS 79 HB3 0.13 0.11 0.05 -0.04 3.20 3.44 1ivhA1 HIS 79 HD2 0.17 -0.09 0.08 -0.04 6.97 7.10 1ivhA1 HIS 79 HE1 -0.02 0.06 -0.43 -0.04 7.75 7.32 1ivhA1 VAL 80 H 0.12 0.57 -0.17 -0.55 8.24 8.21 1ivhA1 VAL 80 HA 0.08 0.09 0.50 -0.75 4.13 4.05 1ivhA1 VAL 80 HB 0.11 -0.06 0.01 -0.04 2.12 2.14 1ivhA1 VAL 80 HG13 0.05 0.05 0.03 -0.04 0.97 1.05 1ivhA1 VAL 80 HG23 -0.00 0.02 0.06 -0.04 0.95 0.98 1ivhA1 LEU 81 H 0.02 0.34 -0.37 -0.55 8.37 7.81 1ivhA1 LEU 81 HA 0.05 0.02 0.37 -0.75 4.35 4.05 1ivhA1 LEU 81 HB2 -0.04 0.10 0.23 -0.04 1.64 1.90 1ivhA1 LEU 81 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.52 1ivhA1 LEU 81 HG -0.01 -0.02 0.01 -0.04 1.64 1.58 1ivhA1 LEU 81 HD13 -0.32 0.03 -0.03 -0.04 0.93 0.57 1ivhA1 LEU 81 HD23 -0.07 -0.03 -0.00 -0.04 0.89 0.75 1ivhA1 VAL 82 H 0.08 0.54 -0.10 -0.55 8.24 8.20 1ivhA1 VAL 82 HA -0.02 0.02 0.41 -0.75 4.13 3.79 1ivhA1 VAL 82 HB 0.18 0.10 0.08 -0.04 2.12 2.44 1ivhA1 VAL 82 HG13 -0.29 -0.02 -0.07 -0.04 0.97 0.55 1ivhA1 VAL 82 HG23 -0.02 0.08 0.01 -0.04 0.95 0.98 1ivhA1 MET 83 H 0.24 0.60 -0.15 -0.55 8.47 8.61 1ivhA1 MET 83 HA 0.33 -0.02 0.33 -0.75 4.52 4.40 1ivhA1 MET 83 HB2 0.23 0.03 0.08 -0.04 2.15 2.44 1ivhA1 MET 83 HB3 0.13 0.08 0.23 -0.04 2.03 2.43 1ivhA1 MET 83 HG2 0.05 0.20 -0.02 -0.04 2.63 2.82 1ivhA1 MET 83 HG3 0.08 -0.05 -0.54 -0.04 2.56 2.00 1ivhA1 MET 83 HE3 0.17 -0.03 -0.09 -0.04 2.10 2.11 1ivhA1 GLU 84 H 0.10 0.74 -0.16 -0.55 8.60 8.74 1ivhA1 GLU 84 HA 0.05 0.26 0.41 -0.75 4.29 4.25 1ivhA1 GLU 84 HB2 0.10 -0.00 0.15 -0.04 2.09 2.29 1ivhA1 GLU 84 HB3 0.10 0.10 0.11 -0.04 1.99 2.26 1ivhA1 GLU 84 HG2 0.05 -0.05 -0.19 -0.04 2.34 2.10 1ivhA1 GLU 84 HG3 0.04 -0.14 -0.18 -0.04 2.34 2.01 1ivhA1 GLU 85 H 0.05 0.49 -0.22 -0.55 8.60 8.37 1ivhA1 GLU 85 HA 0.05 0.07 0.61 -0.75 4.29 4.26 1ivhA1 GLU 85 HB2 0.01 0.08 0.14 -0.04 2.09 2.29 1ivhA1 GLU 85 HB3 0.04 -0.07 -0.04 -0.04 1.99 1.87 1ivhA1 GLU 85 HG2 0.05 0.16 0.06 -0.04 2.34 2.56 1ivhA1 GLU 85 HG3 0.03 -0.04 0.06 -0.04 2.34 2.35 1ivhA1 ILE 86 H 0.01 0.67 -0.08 -0.55 8.25 8.31 1ivhA1 ILE 86 HA 0.07 0.02 0.48 -0.75 4.18 3.99 1ivhA1 ILE 86 HB 0.02 0.10 0.11 -0.04 1.89 2.08 1ivhA1 ILE 86 HG12 -0.09 -0.07 -0.04 -0.04 1.49 1.26 1ivhA1 ILE 86 HG13 -0.18 0.26 0.05 -0.04 1.21 1.30 1ivhA1 ILE 86 HG23 0.11 -0.02 -0.22 -0.04 0.93 0.77 1ivhA1 ILE 86 HD13 -0.88 -0.02 -0.10 -0.04 0.88 -0.16 1ivhA1 SER 87 H 0.09 0.68 -0.11 -0.55 8.46 8.57 1ivhA1 SER 87 HA 0.12 0.02 0.11 -0.75 4.49 3.99 1ivhA1 SER 87 HB2 0.07 0.16 0.12 -0.04 3.95 4.25 1ivhA1 SER 87 HB3 0.10 -0.07 0.04 -0.04 3.93 3.96 1ivhA1 ARG 88 H 0.06 0.21 -0.68 -0.55 8.46 7.50 1ivhA1 ARG 88 HA 0.02 0.15 0.39 -0.75 4.34 4.15 1ivhA1 ARG 88 HB2 0.04 0.18 0.24 -0.04 1.90 2.32 1ivhA1 ARG 88 HB3 0.05 0.12 0.14 -0.04 1.80 2.07 1ivhA1 ARG 88 HG2 0.04 -0.02 -0.08 -0.04 1.67 1.57 1ivhA1 ARG 88 HG3 0.01 0.02 0.07 -0.04 1.67 1.72 1ivhA1 ARG 88 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.18 1ivhA1 ARG 88 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 1ivhA1 ALA 89 H 0.07 0.33 -0.25 -0.55 8.40 8.01 1ivhA1 ALA 89 HA 0.09 0.09 0.46 -0.75 4.34 4.22 1ivhA1 ALA 89 HB3 0.07 -0.02 0.04 -0.04 1.41 1.45 1ivhA1 SER 90 H 0.07 0.70 -0.12 -0.55 8.46 8.56 1ivhA1 SER 90 HA 0.05 0.09 0.43 -0.75 4.49 4.31 1ivhA1 SER 90 HB2 -0.08 0.18 -0.23 -0.04 3.95 3.79 1ivhA1 SER 90 HB3 -0.06 -0.08 -0.03 -0.04 3.93 3.72 1ivhA1 GLY 91 H 0.10 0.23 0.04 -0.55 8.43 8.25 1ivhA1 GLY 91 HA2 0.15 0.14 0.39 -0.51 4.01 4.18 1ivhA1 GLY 91 HA3 0.13 0.05 0.32 -0.51 4.01 3.99 1ivhA1 ALA 92 H 0.04 0.15 -0.18 -0.55 8.40 7.86 1ivhA1 ALA 92 HA 0.06 0.07 0.27 -0.75 4.34 3.98 1ivhA1 ALA 92 HB3 0.01 -0.00 -0.41 -0.04 1.41 0.96 1ivhA1 VAL 93 H 0.03 0.14 -0.34 -0.55 8.24 7.52 1ivhA1 VAL 93 HA 0.31 0.04 0.28 -0.75 4.13 4.00 1ivhA1 VAL 93 HB 0.07 0.15 -0.07 -0.04 2.12 2.24 1ivhA1 VAL 93 HG13 0.51 0.00 -0.08 -0.04 0.97 1.36 1ivhA1 VAL 93 HG23 -0.36 -0.00 -0.07 -0.04 0.95 0.48 1ivhA1 GLY 94 H 0.16 0.47 -0.43 -0.55 8.43 8.08 1ivhA1 GLY 94 HA2 0.26 0.02 0.34 -0.51 4.01 4.12 1ivhA1 GLY 94 HA3 0.20 0.10 0.19 -0.51 4.01 4.00 1ivhA1 LEU 95 H 0.20 0.55 -0.13 -0.55 8.37 8.44 1ivhA1 LEU 95 HA 0.20 0.02 0.39 -0.75 4.35 4.21 1ivhA1 LEU 95 HB2 0.08 0.01 0.09 -0.04 1.64 1.78 1ivhA1 LEU 95 HB3 0.11 0.16 0.18 -0.04 1.64 2.05 1ivhA1 LEU 95 HG 0.08 -0.04 -0.22 -0.04 1.64 1.43 1ivhA1 LEU 95 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 1ivhA1 LEU 95 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.82 1ivhA1 SER 96 H 0.26 0.51 -0.11 -0.55 8.46 8.58 1ivhA1 SER 96 HA 0.24 -0.01 0.37 -0.75 4.49 4.33 1ivhA1 SER 96 HB2 0.63 0.11 0.12 -0.04 3.95 4.77 1ivhA1 SER 96 HB3 0.28 -0.01 0.07 -0.04 3.93 4.22 1ivhA1 TYR 97 H 0.52 0.67 -0.21 -0.55 8.29 8.72 1ivhA1 TYR 97 HA 0.30 -0.01 0.38 -0.75 4.56 4.47 1ivhA1 TYR 97 HB2 0.00 -0.01 0.08 -0.04 3.06 3.10 1ivhA1 TYR 97 HB3 0.14 0.16 0.20 -0.04 2.98 3.45 1ivhA1 TYR 97 HD2 -0.16 0.02 -0.03 -0.04 7.15 6.94 1ivhA1 TYR 97 HE2 -0.03 0.02 -0.17 -0.04 6.85 6.63 1ivhA1 GLY 98 H 0.23 0.54 -0.25 -0.55 8.43 8.41 1ivhA1 GLY 98 HA2 -0.14 -0.03 0.32 -0.51 4.01 3.65 1ivhA1 GLY 98 HA3 0.07 0.06 0.27 -0.51 4.01 3.91 1ivhA1 ALA 99 H 0.16 0.52 -0.18 -0.55 8.40 8.36 1ivhA1 ALA 99 HA 0.08 -0.05 0.55 -0.75 4.34 4.16 1ivhA1 ALA 99 HB3 0.13 0.02 0.11 -0.04 1.41 1.62 1ivhA1 HIS 100 H 0.32 0.56 -0.06 -0.55 8.41 8.68 1ivhA1 HIS 100 HA 0.15 -0.03 0.28 -0.75 4.63 4.27 1ivhA1 HIS 100 HB2 0.46 0.04 0.17 -0.04 3.26 3.89 1ivhA1 HIS 100 HB3 0.36 0.05 0.25 -0.04 3.20 3.82 1ivhA1 HIS 100 HD2 0.12 -0.03 -0.64 -0.04 6.97 6.38 1ivhA1 HIS 100 HE1 0.55 0.29 0.18 -0.04 7.75 8.74 1ivhA1 SER 101 H 0.00 0.64 0.11 -0.55 8.46 8.67 1ivhA1 SER 101 HA 0.19 0.09 0.41 -0.75 4.49 4.42 1ivhA1 SER 101 HB2 -0.06 -0.08 0.08 -0.04 3.95 3.84 1ivhA1 SER 101 HB3 -0.28 0.02 0.22 -0.04 3.93 3.85 1ivhA1 ASN 102 H 0.02 0.36 -0.21 -0.55 8.53 8.15 1ivhA1 ASN 102 HA 0.16 0.10 0.91 -0.75 4.76 5.17 1ivhA1 ASN 102 HB2 -0.16 -0.05 -0.03 -0.04 2.88 2.59 1ivhA1 ASN 102 HB3 -0.05 0.17 0.14 -0.04 2.79 3.01 1ivhA1 ASN 102 HD21 0.02 -0.05 -0.22 -0.04 7.03 6.73 1ivhA1 ASN 102 HD22 0.15 -0.02 -0.05 -0.04 7.74 7.77 1ivhA1 LEU 103 H 0.04 0.35 0.12 -0.55 8.37 8.33 1ivhA1 LEU 103 HA 0.05 0.01 0.32 -0.75 4.35 3.97 1ivhA1 LEU 103 HB2 0.06 0.21 0.18 -0.04 1.64 2.05 1ivhA1 LEU 103 HB3 0.06 -0.07 0.05 -0.04 1.64 1.64 1ivhA1 LEU 103 HG 0.05 0.16 0.15 -0.04 1.64 1.95 1ivhA1 LEU 103 HD13 0.06 -0.03 0.06 -0.04 0.93 0.98 1ivhA1 LEU 103 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 1ivhA1 CYS 104 H 0.06 0.54 -0.28 -0.55 8.50 8.27 1ivhA1 CYS 104 HA -0.01 0.09 0.53 -0.75 4.58 4.44 1ivhA1 CYS 104 HB2 -0.00 -0.08 -0.18 -0.04 2.97 2.66 1ivhA1 CYS 104 HB3 0.01 0.27 0.19 -0.04 2.97 3.39 1ivhA1 ILE 105 H 0.08 0.69 0.06 -0.55 8.25 8.53 1ivhA1 ILE 105 HA 0.03 -0.04 0.24 -0.75 4.18 3.66 1ivhA1 ILE 105 HB 0.13 0.32 0.24 -0.04 1.89 2.53 1ivhA1 ILE 105 HG12 0.09 -0.09 -0.07 -0.04 1.49 1.38 1ivhA1 ILE 105 HG13 0.16 0.11 -0.05 -0.04 1.21 1.39 1ivhA1 ILE 105 HG23 0.06 -0.04 -0.15 -0.04 0.93 0.77 1ivhA1 ILE 105 HD13 0.27 0.04 -0.33 -0.04 0.88 0.82 1ivhA1 ASN 106 H 0.10 0.43 -0.07 -0.55 8.53 8.44 1ivhA1 ASN 106 HA 0.08 -0.03 0.32 -0.75 4.76 4.38 1ivhA1 ASN 106 HB2 0.18 0.03 0.18 -0.04 2.88 3.22 1ivhA1 ASN 106 HB3 0.12 0.20 0.04 -0.04 2.79 3.11 1ivhA1 ASN 106 HD21 0.36 -0.03 -0.05 -0.04 7.03 7.27 1ivhA1 ASN 106 HD22 0.15 0.02 -0.11 -0.04 7.74 7.76 1ivhA1 GLN 107 H 0.04 0.41 -0.55 -0.55 8.47 7.82 1ivhA1 GLN 107 HA 0.04 -0.02 0.45 -0.75 4.36 4.07 1ivhA1 GLN 107 HB2 0.03 0.44 0.16 -0.04 2.15 2.74 1ivhA1 GLN 107 HB3 -0.01 -0.02 -0.00 -0.04 2.02 1.94 1ivhA1 GLN 107 HG2 0.06 -0.03 -0.01 -0.04 2.40 2.38 1ivhA1 GLN 107 HG3 0.03 -0.13 0.02 -0.04 2.39 2.27 1ivhA1 GLN 107 HE21 0.05 -0.11 0.03 -0.04 6.97 6.89 1ivhA1 GLN 107 HE22 0.06 0.28 0.10 -0.04 7.69 8.09 1ivhA1 LEU 108 H -0.00 0.55 -0.13 -0.55 8.37 8.24 1ivhA1 LEU 108 HA -0.04 -0.03 0.48 -0.75 4.35 4.00 1ivhA1 LEU 108 HB2 -0.02 0.21 0.14 -0.04 1.64 1.92 1ivhA1 LEU 108 HB3 -0.04 -0.07 -0.08 -0.04 1.64 1.41 1ivhA1 LEU 108 HG -0.08 0.06 -0.10 -0.04 1.64 1.49 1ivhA1 LEU 108 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.69 1ivhA1 LEU 108 HD23 -0.10 -0.02 -0.08 -0.04 0.89 0.65 1ivhA1 VAL 109 H 0.01 0.49 -0.07 -0.55 8.24 8.12 1ivhA1 VAL 109 HA -0.02 0.01 0.35 -0.75 4.13 3.71 1ivhA1 VAL 109 HB 0.05 -0.06 0.11 -0.04 2.12 2.18 1ivhA1 VAL 109 HG13 0.02 0.06 -0.02 -0.04 0.97 0.99 1ivhA1 VAL 109 HG23 0.05 0.08 -0.08 -0.04 0.95 0.95 1ivhA1 ARG 110 H 0.02 0.26 -0.46 -0.55 8.46 7.73 1ivhA1 ARG 110 HA 0.03 0.10 0.58 -0.75 4.34 4.30 1ivhA1 ARG 110 HB2 0.04 0.09 0.16 -0.04 1.90 2.14 1ivhA1 ARG 110 HB3 0.03 -0.08 -0.01 -0.04 1.80 1.70 1ivhA1 ARG 110 HG2 0.06 -0.05 0.00 -0.04 1.67 1.64 1ivhA1 ARG 110 HG3 0.07 -0.01 -0.03 -0.04 1.67 1.66 1ivhA1 ARG 110 HD2 0.15 -0.08 -0.03 -0.04 3.22 3.21 1ivhA1 ARG 110 HD3 0.08 0.14 -0.07 -0.04 3.22 3.34 1ivhA1 ASN 111 H -0.01 0.44 0.02 -0.55 8.53 8.43 1ivhA1 ASN 111 HA -0.02 0.23 0.99 -0.75 4.76 5.20 1ivhA1 ASN 111 HB2 -0.05 0.01 -0.04 -0.04 2.88 2.76 1ivhA1 ASN 111 HB3 -0.05 -0.10 0.05 -0.04 2.79 2.65 1ivhA1 ASN 111 HD21 0.03 -0.06 0.00 -0.04 7.03 6.96 1ivhA1 ASN 111 HD22 0.00 0.42 0.15 -0.04 7.74 8.27 1ivhA1 GLY 112 H -0.03 0.43 0.03 -0.55 8.43 8.31 1ivhA1 GLY 112 HA2 -0.05 -0.06 0.49 -0.51 4.01 3.89 1ivhA1 GLY 112 HA3 -0.03 0.06 0.36 -0.51 4.01 3.88 1ivhA1 ASN 113 H -0.02 0.02 0.21 -0.55 8.53 8.19 1ivhA1 ASN 113 HA -0.00 0.30 0.81 -0.75 4.76 5.12 1ivhA1 ASN 113 HB2 0.01 -0.09 0.23 -0.04 2.88 2.98 1ivhA1 ASN 113 HB3 -0.02 0.16 0.15 -0.04 2.79 3.04 1ivhA1 ASN 113 HD21 0.01 0.05 0.08 -0.04 7.03 7.12 1ivhA1 ASN 113 HD22 0.00 0.08 0.09 -0.04 7.74 7.86 1ivhA1 GLU 114 H 0.03 0.19 0.15 -0.55 8.60 8.42 1ivhA1 GLU 114 HA 0.09 0.12 0.32 -0.75 4.29 4.07 1ivhA1 GLU 114 HB2 0.04 -0.04 0.15 -0.04 2.09 2.20 1ivhA1 GLU 114 HB3 0.07 0.05 0.04 -0.04 1.99 2.10 1ivhA1 GLU 114 HG2 0.04 0.00 0.11 -0.04 2.34 2.46 1ivhA1 GLU 114 HG3 0.05 0.03 0.05 -0.04 2.34 2.43 1ivhA1 ALA 115 H 0.02 0.07 -0.17 -0.55 8.40 7.77 1ivhA1 ALA 115 HA 0.00 0.10 0.35 -0.75 4.34 4.03 1ivhA1 ALA 115 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1ivhA1 GLN 116 H 0.02 0.05 -0.10 -0.55 8.47 7.89 1ivhA1 GLN 116 HA 0.09 0.08 0.35 -0.75 4.36 4.12 1ivhA1 GLN 116 HB2 0.04 -0.04 0.16 -0.04 2.15 2.27 1ivhA1 GLN 116 HB3 0.16 0.04 -0.00 -0.04 2.02 2.18 1ivhA1 GLN 116 HG2 0.17 0.08 0.04 -0.04 2.40 2.66 1ivhA1 GLN 116 HG3 0.05 -0.08 0.10 -0.04 2.39 2.42 1ivhA1 GLN 116 HE21 -0.07 0.43 -0.14 -0.04 6.97 7.15 1ivhA1 GLN 116 HE22 0.01 0.20 -0.02 -0.04 7.69 7.83 1ivhA1 LYS 117 H -0.04 0.55 -0.29 -0.55 8.42 8.09 1ivhA1 LYS 117 HA -0.17 -0.03 0.37 -0.75 4.32 3.73 1ivhA1 LYS 117 HB2 -0.18 0.08 0.07 -0.04 1.87 1.79 1ivhA1 LYS 117 HB3 -1.10 -0.05 -0.06 -0.04 1.79 0.54 1ivhA1 LYS 117 HG2 -0.21 -0.03 -0.13 -0.04 1.46 1.05 1ivhA1 LYS 117 HG3 -0.09 -0.05 -0.16 -0.04 1.46 1.12 1ivhA1 LYS 117 HD2 0.03 -0.09 -0.45 -0.04 1.69 1.13 1ivhA1 LYS 117 HD3 0.05 -0.09 -0.10 -0.04 1.68 1.51 1ivhA1 LYS 117 HE2 0.02 0.08 0.01 -0.04 2.99 3.06 1ivhA1 LYS 117 HE3 -0.01 0.25 -0.19 -0.04 2.99 3.00 1ivhA1 GLU 118 H -0.04 0.58 -0.05 -0.55 8.60 8.55 1ivhA1 GLU 118 HA 0.10 0.00 0.30 -0.75 4.29 3.95 1ivhA1 GLU 118 HB2 0.01 0.06 0.19 -0.04 2.09 2.32 1ivhA1 GLU 118 HB3 0.05 -0.04 0.03 -0.04 1.99 1.99 1ivhA1 GLU 118 HG2 0.27 0.04 0.11 -0.04 2.34 2.72 1ivhA1 GLU 118 HG3 0.10 -0.10 -0.02 -0.04 2.34 2.29 1ivhA1 LYS 119 H -0.13 0.57 -0.18 -0.55 8.42 8.13 1ivhA1 LYS 119 HA -0.16 0.01 0.31 -0.75 4.32 3.73 1ivhA1 LYS 119 HB2 -0.25 -0.04 0.05 -0.04 1.87 1.59 1ivhA1 LYS 119 HB3 -0.63 0.03 0.09 -0.04 1.79 1.24 1ivhA1 LYS 119 HG2 -0.95 0.02 -0.24 -0.04 1.46 0.25 1ivhA1 LYS 119 HG3 -0.28 -0.03 0.01 -0.04 1.46 1.12 1ivhA1 LYS 119 HD2 -0.22 -0.04 -0.05 -0.04 1.69 1.34 1ivhA1 LYS 119 HD3 -0.58 -0.01 -0.07 -0.04 1.68 0.98 1ivhA1 LYS 119 HE2 -0.15 0.02 -0.06 -0.04 2.99 2.77 1ivhA1 LYS 119 HE3 -0.10 -0.01 -0.03 -0.04 2.99 2.81 1ivhA1 TYR 120 H -0.09 0.48 -0.12 -0.55 8.29 8.01 1ivhA1 TYR 120 HA 0.11 0.15 0.84 -0.75 4.56 4.90 1ivhA1 TYR 120 HB2 -0.03 0.04 0.09 -0.04 3.06 3.13 1ivhA1 TYR 120 HB3 0.05 -0.08 -0.06 -0.04 2.98 2.85 1ivhA1 TYR 120 HD2 0.04 0.08 0.00 -0.04 7.15 7.23 1ivhA1 TYR 120 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.74 1ivhA1 LEU 121 H -0.01 0.43 0.18 -0.55 8.37 8.42 1ivhA1 LEU 121 HA 0.04 -0.09 0.32 -0.75 4.35 3.87 1ivhA1 LEU 121 HB2 -0.34 0.31 0.14 -0.04 1.64 1.71 1ivhA1 LEU 121 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.47 1ivhA1 LEU 121 HG -0.16 -0.02 0.06 -0.04 1.64 1.48 1ivhA1 LEU 121 HD13 -0.49 -0.02 -0.06 -0.04 0.93 0.32 1ivhA1 LEU 121 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1ivhA1 PRO 122 HA 0.05 0.20 0.36 -0.51 4.44 4.54 1ivhA1 PRO 122 HB2 -0.03 0.00 0.01 -0.04 2.28 2.23 1ivhA1 PRO 122 HB3 0.01 0.00 0.03 -0.04 2.02 2.03 1ivhA1 PRO 122 HG2 0.05 0.16 0.08 -0.04 2.03 2.29 1ivhA1 PRO 122 HG3 0.14 -0.01 0.08 -0.04 2.03 2.20 1ivhA1 PRO 122 HD2 -0.01 0.20 -0.40 -0.04 3.68 3.43 1ivhA1 PRO 122 HD3 -0.03 0.12 0.10 -0.04 3.65 3.80 1ivhA1 LYS 123 H -0.07 0.34 -0.22 -0.55 8.42 7.91 1ivhA1 LYS 123 HA -0.11 0.06 0.61 -0.75 4.32 4.12 1ivhA1 LYS 123 HB2 -0.62 0.16 0.08 -0.04 1.87 1.45 1ivhA1 LYS 123 HB3 -0.95 -0.08 -0.06 -0.04 1.79 0.65 1ivhA1 LYS 123 HG2 -0.27 -0.04 -0.01 -0.04 1.46 1.10 1ivhA1 LYS 123 HG3 -0.28 0.04 -0.03 -0.04 1.46 1.15 1ivhA1 LYS 123 HD2 -0.82 0.06 -0.01 -0.04 1.69 0.88 1ivhA1 LYS 123 HD3 -1.06 -0.01 -0.08 -0.04 1.68 0.49 1ivhA1 LYS 123 HE2 -0.15 -0.03 -0.03 -0.04 2.99 2.75 1ivhA1 LYS 123 HE3 -0.15 0.01 -0.02 -0.04 2.99 2.79 1ivhA1 LEU 124 H 0.08 0.51 -0.13 -0.55 8.37 8.28 1ivhA1 LEU 124 HA 0.23 0.09 0.41 -0.75 4.35 4.33 1ivhA1 LEU 124 HB2 0.12 0.16 0.09 -0.04 1.64 1.96 1ivhA1 LEU 124 HB3 0.15 -0.05 -0.11 -0.04 1.64 1.58 1ivhA1 LEU 124 HG 0.01 -0.08 -0.15 -0.04 1.64 1.38 1ivhA1 LEU 124 HD13 -0.06 -0.02 -0.34 -0.04 0.93 0.47 1ivhA1 LEU 124 HD23 0.20 -0.02 -0.21 -0.04 0.89 0.81 1ivhA1 ILE 125 H 0.10 0.80 -0.03 -0.55 8.25 8.57 1ivhA1 ILE 125 HA 0.10 -0.10 0.18 -0.75 4.18 3.61 1ivhA1 ILE 125 HB 0.06 0.18 -0.02 -0.04 1.89 2.06 1ivhA1 ILE 125 HG12 0.06 -0.17 -0.09 -0.04 1.49 1.25 1ivhA1 ILE 125 HG13 0.07 0.07 -0.07 -0.04 1.21 1.25 1ivhA1 ILE 125 HG23 0.02 -0.04 -0.26 -0.04 0.93 0.60 1ivhA1 ILE 125 HD13 0.09 0.02 -0.31 -0.04 0.88 0.64 1ivhA1 SER 126 H 0.06 0.28 -0.33 -0.55 8.46 7.91 1ivhA1 SER 126 HA 0.01 0.15 0.64 -0.75 4.49 4.54 1ivhA1 SER 126 HB2 0.01 -0.06 0.09 -0.04 3.95 3.94 1ivhA1 SER 126 HB3 0.00 0.05 0.09 -0.04 3.93 4.03 1ivhA1 GLY 127 H 0.19 0.33 -0.35 -0.55 8.43 8.05 1ivhA1 GLY 127 HA2 0.44 0.04 0.26 -0.51 4.01 4.24 1ivhA1 GLY 127 HA3 0.20 0.22 0.42 -0.51 4.01 4.35 1ivhA1 GLU 128 H 0.10 0.10 -0.16 -0.55 8.60 8.09 1ivhA1 GLU 128 HA 0.11 0.04 0.44 -0.75 4.29 4.13 1ivhA1 GLU 128 HB2 -0.11 -0.01 0.08 -0.04 2.09 2.01 1ivhA1 GLU 128 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.91 1ivhA1 GLU 128 HG2 0.03 0.03 -0.06 -0.04 2.34 2.30 1ivhA1 GLU 128 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1ivhA1 TYR 129 H 0.23 0.50 -0.08 -0.55 8.29 8.39 1ivhA1 TYR 129 HA 0.06 0.15 0.84 -0.75 4.56 4.85 1ivhA1 TYR 129 HB2 0.08 -0.03 -0.41 -0.04 3.06 2.66 1ivhA1 TYR 129 HB3 0.03 0.02 -0.15 -0.04 2.98 2.85 1ivhA1 TYR 129 HD2 0.08 0.12 -0.10 -0.04 7.15 7.21 1ivhA1 TYR 129 HE2 0.08 0.03 -0.02 -0.04 6.85 6.90 1ivhA1 ILE 130 H 0.06 0.11 0.21 -0.55 8.25 8.09 1ivhA1 ILE 130 HA 0.16 0.17 0.81 -0.75 4.18 4.57 1ivhA1 ILE 130 HB -0.06 0.18 -0.06 -0.04 1.89 1.91 1ivhA1 ILE 130 HG12 -0.29 0.05 -0.09 -0.04 1.49 1.11 1ivhA1 ILE 130 HG13 -0.02 0.04 -0.32 -0.04 1.21 0.87 1ivhA1 ILE 130 HG23 -0.06 -0.00 -0.04 -0.04 0.93 0.78 1ivhA1 ILE 130 HD13 -0.38 -0.01 -0.10 -0.04 0.88 0.34 1ivhA1 GLY 131 H -0.24 0.14 0.17 -0.55 8.43 7.96 1ivhA1 GLY 131 HA2 -0.10 0.36 0.99 -0.51 4.01 4.76 1ivhA1 GLY 131 HA3 -0.18 -0.00 0.34 -0.51 4.01 3.66 1ivhA1 ALA 132 H -0.05 0.38 0.26 -0.55 8.40 8.46 1ivhA1 ALA 132 HA 0.04 0.07 0.40 -0.75 4.34 4.09 1ivhA1 ALA 132 HB3 0.03 0.04 -0.14 -0.04 1.41 1.30 1ivhA1 LEU 133 H 0.05 0.25 0.13 -0.55 8.37 8.25 1ivhA1 LEU 133 HA 0.00 0.17 0.96 -0.75 4.35 4.73 1ivhA1 LEU 133 HB2 0.04 0.07 -0.27 -0.04 1.64 1.44 1ivhA1 LEU 133 HB3 0.07 -0.08 0.07 -0.04 1.64 1.66 1ivhA1 LEU 133 HG 0.15 0.14 -0.06 -0.04 1.64 1.83 1ivhA1 LEU 133 HD13 0.13 0.02 -0.03 -0.04 0.93 1.01 1ivhA1 LEU 133 HD23 0.17 -0.04 -0.18 -0.04 0.89 0.79 1ivhA1 ALA 134 H 0.03 0.85 0.27 -0.55 8.40 9.00 1ivhA1 ALA 134 HA 0.12 0.08 1.06 -0.75 4.34 4.85 1ivhA1 ALA 134 HB3 0.10 0.00 -0.05 -0.04 1.41 1.42 1ivhA1 MET 135 H 0.15 -0.10 0.27 -0.55 8.47 8.25 1ivhA1 MET 135 HA 0.23 0.15 0.81 -0.75 4.52 4.95 1ivhA1 MET 135 HB2 -0.07 -0.01 0.04 -0.04 2.15 2.07 1ivhA1 MET 135 HB3 0.22 0.04 -0.19 -0.04 2.03 2.06 1ivhA1 MET 135 HG2 0.08 -0.03 -0.02 -0.04 2.63 2.62 1ivhA1 MET 135 HG3 0.05 0.07 -0.24 -0.04 2.56 2.39 1ivhA1 MET 135 HE3 -0.02 0.02 -0.10 -0.04 2.10 1.96 1ivhA1 SER 136 H 0.15 -0.13 0.27 -0.55 8.46 8.20 1ivhA1 SER 136 HA 0.14 0.33 0.82 -0.75 4.49 5.02 1ivhA1 SER 136 HB2 0.28 0.14 0.21 -0.04 3.95 4.55 1ivhA1 SER 136 HB3 0.33 0.00 0.14 -0.04 3.93 4.37 1ivhA1 GLU 137 H 0.18 0.69 0.36 -0.55 8.60 9.29 1ivhA1 GLU 137 HA 0.17 0.05 0.91 -0.75 4.29 4.67 1ivhA1 GLU 137 HB2 0.08 -0.03 0.04 -0.04 2.09 2.13 1ivhA1 GLU 137 HB3 0.06 0.01 0.12 -0.04 1.99 2.14 1ivhA1 GLU 137 HG2 0.10 0.23 0.15 -0.04 2.34 2.78 1ivhA1 GLU 137 HG3 0.09 0.12 -0.29 -0.04 2.34 2.23 1ivhA1 PRO 138 HA -0.11 0.07 0.33 -0.51 4.44 4.22 1ivhA1 PRO 138 HB2 -0.21 0.07 -0.02 -0.04 2.28 2.08 1ivhA1 PRO 138 HB3 -0.60 0.02 0.06 -0.04 2.02 1.46 1ivhA1 PRO 138 HG2 -0.07 0.04 0.01 -0.04 2.03 1.97 1ivhA1 PRO 138 HG3 -0.15 0.07 -0.00 -0.04 2.03 1.91 1ivhA1 PRO 138 HD2 0.03 0.21 0.15 -0.04 3.68 4.03 1ivhA1 PRO 138 HD3 -0.04 0.11 -0.05 -0.04 3.65 3.64 1ivhA1 ASN 139 H 0.03 0.05 -0.58 -0.55 8.53 7.49 1ivhA1 ASN 139 HA 0.04 0.19 0.77 -0.75 4.76 5.00 1ivhA1 ASN 139 HB2 -0.00 -0.05 -0.08 -0.04 2.88 2.70 1ivhA1 ASN 139 HB3 0.01 0.06 0.16 -0.04 2.79 2.98 1ivhA1 ASN 139 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.97 1ivhA1 ASN 139 HD22 -0.01 0.35 -0.08 -0.04 7.74 7.96 1ivhA1 ALA 140 H 0.11 0.49 -0.36 -0.55 8.40 8.09 1ivhA1 ALA 140 HA 0.05 0.12 0.43 -0.75 4.34 4.19 1ivhA1 ALA 140 HB3 0.05 0.06 -0.10 -0.04 1.41 1.38 1ivhA1 GLY 141 H 0.06 0.02 -0.09 -0.55 8.43 7.89 1ivhA1 GLY 141 HA2 0.10 0.21 0.86 -0.51 4.01 4.67 1ivhA1 GLY 141 HA3 0.07 0.04 0.33 -0.51 4.01 3.94 1ivhA1 SER 142 H 0.02 0.12 0.12 -0.55 8.46 8.17 1ivhA1 SER 142 HA -0.01 0.12 0.51 -0.75 4.49 4.36 1ivhA1 SER 142 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 1ivhA1 SER 142 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 1ivhA1 ASP 143 H 0.01 0.01 -0.12 -0.55 8.40 7.75 1ivhA1 ASP 143 HA -0.00 0.16 0.64 -0.75 4.63 4.68 1ivhA1 ASP 143 HB2 0.01 0.03 0.06 -0.04 2.71 2.76 1ivhA1 ASP 143 HB3 0.01 0.03 0.17 -0.04 2.70 2.87 1ivhA1 VAL 144 H -0.01 0.44 -0.32 -0.55 8.24 7.79 1ivhA1 VAL 144 HA 0.01 0.11 0.18 -0.75 4.13 3.67 1ivhA1 VAL 144 HB -0.02 0.17 -0.08 -0.04 2.12 2.14 1ivhA1 VAL 144 HG13 -0.07 0.01 -0.05 -0.04 0.97 0.82 1ivhA1 VAL 144 HG23 -0.06 0.03 -0.12 -0.04 0.95 0.76 1ivhA1 VAL 145 H -0.03 0.07 -0.21 -0.55 8.24 7.52 1ivhA1 VAL 145 HA -0.04 0.12 0.27 -0.75 4.13 3.72 1ivhA1 VAL 145 HB -0.03 0.01 -0.04 -0.04 2.12 2.02 1ivhA1 VAL 145 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 1ivhA1 VAL 145 HG23 -0.06 -0.00 -0.00 -0.04 0.95 0.84 1ivhA1 SER 146 H -0.00 0.23 -0.66 -0.55 8.46 7.48 1ivhA1 SER 146 HA -0.00 0.19 0.70 -0.75 4.49 4.63 1ivhA1 SER 146 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 1ivhA1 SER 146 HB3 0.00 -0.11 0.01 -0.04 3.93 3.79 1ivhA1 MET 147 H 0.00 0.20 -0.58 -0.55 8.47 7.55 1ivhA1 MET 147 HA 0.03 -0.05 0.42 -0.75 4.52 4.17 1ivhA1 MET 147 HB2 0.04 -0.10 0.03 -0.04 2.15 2.07 1ivhA1 MET 147 HB3 0.03 0.20 0.14 -0.04 2.03 2.36 1ivhA1 MET 147 HG2 0.00 0.05 -0.04 -0.04 2.63 2.60 1ivhA1 MET 147 HG3 0.02 -0.05 -0.16 -0.04 2.56 2.32 1ivhA1 MET 147 HE3 -0.01 0.06 -0.01 -0.04 2.10 2.09 1ivhA1 LYS 148 H 0.02 0.06 0.15 -0.55 8.42 8.10 1ivhA1 LYS 148 HA 0.01 0.28 0.89 -0.75 4.32 4.75 1ivhA1 LYS 148 HB2 0.01 -0.06 0.07 -0.04 1.87 1.85 1ivhA1 LYS 148 HB3 0.01 -0.01 0.18 -0.04 1.79 1.93 1ivhA1 LYS 148 HG2 0.01 0.06 -0.07 -0.04 1.46 1.41 1ivhA1 LYS 148 HG3 0.01 0.10 -0.07 -0.04 1.46 1.46 1ivhA1 LYS 148 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1ivhA1 LYS 148 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 1ivhA1 LYS 148 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1ivhA1 LYS 148 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1ivhA1 LEU 149 H 0.02 0.09 -0.06 -0.55 8.37 7.87 1ivhA1 LEU 149 HA -0.00 0.12 0.69 -0.75 4.35 4.40 1ivhA1 LEU 149 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.65 1ivhA1 LEU 149 HB3 -0.05 -0.01 0.14 -0.04 1.64 1.69 1ivhA1 LEU 149 HG -0.05 -0.06 -0.29 -0.04 1.64 1.20 1ivhA1 LEU 149 HD13 -0.28 0.01 -0.30 -0.04 0.93 0.31 1ivhA1 LEU 149 HD23 -0.25 0.04 -0.36 -0.04 0.89 0.28 1ivhA1 LYS 150 H -0.01 0.38 0.42 -0.55 8.42 8.67 1ivhA1 LYS 150 HA 0.01 0.18 0.56 -0.75 4.32 4.32 1ivhA1 LYS 150 HB2 0.01 0.04 0.15 -0.04 1.87 2.02 1ivhA1 LYS 150 HB3 0.00 0.02 0.25 -0.04 1.79 2.03 1ivhA1 LYS 150 HG2 0.01 -0.03 -0.24 -0.04 1.46 1.16 1ivhA1 LYS 150 HG3 0.02 0.02 -0.01 -0.04 1.46 1.44 1ivhA1 LYS 150 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1ivhA1 LYS 150 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 1ivhA1 LYS 150 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1ivhA1 LYS 150 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1ivhA1 ALA 151 H 0.03 0.45 0.07 -0.55 8.40 8.41 1ivhA1 ALA 151 HA -0.06 0.19 0.51 -0.75 4.34 4.23 1ivhA1 ALA 151 HB3 -0.03 -0.01 -0.23 -0.04 1.41 1.10 1ivhA1 GLU 152 H 0.01 0.65 0.11 -0.55 8.60 8.83 1ivhA1 GLU 152 HA 0.03 0.14 0.77 -0.75 4.29 4.48 1ivhA1 GLU 152 HB2 -0.01 -0.03 0.14 -0.04 2.09 2.15 1ivhA1 GLU 152 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.93 1ivhA1 GLU 152 HG2 0.00 0.01 0.00 -0.04 2.34 2.31 1ivhA1 GLU 152 HG3 0.01 -0.04 -0.07 -0.04 2.34 2.21 1ivhA1 LYS 153 H -0.05 0.19 0.19 -0.55 8.42 8.20 1ivhA1 LYS 153 HA -0.58 0.23 0.81 -0.75 4.32 4.03 1ivhA1 LYS 153 HB2 -0.41 -0.00 0.07 -0.04 1.87 1.49 1ivhA1 LYS 153 HB3 -0.16 -0.04 0.22 -0.04 1.79 1.77 1ivhA1 LYS 153 HG2 -0.28 -0.06 -0.29 -0.04 1.46 0.79 1ivhA1 LYS 153 HG3 -0.92 0.06 -0.12 -0.04 1.46 0.44 1ivhA1 LYS 153 HD2 -0.13 0.05 -0.01 -0.04 1.69 1.56 1ivhA1 LYS 153 HD3 -0.09 -0.04 -0.01 -0.04 1.68 1.49 1ivhA1 LYS 153 HE2 -0.06 -0.02 0.05 -0.04 2.99 2.92 1ivhA1 LYS 153 HE3 -0.07 -0.02 0.03 -0.04 2.99 2.88 1ivhA1 LYS 154 H -0.16 0.55 0.10 -0.55 8.42 8.36 1ivhA1 LYS 154 HA -0.06 0.13 0.82 -0.75 4.32 4.45 1ivhA1 LYS 154 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.84 1ivhA1 LYS 154 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.71 1ivhA1 LYS 154 HG2 -0.04 0.01 -0.33 -0.04 1.46 1.06 1ivhA1 LYS 154 HG3 -0.03 0.00 -0.10 -0.04 1.46 1.29 1ivhA1 LYS 154 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 1ivhA1 LYS 154 HD3 -0.04 0.10 -0.22 -0.04 1.68 1.47 1ivhA1 LYS 154 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.86 1ivhA1 LYS 154 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.87 1ivhA1 GLY 155 H -0.06 0.24 0.03 -0.55 8.43 8.09 1ivhA1 GLY 155 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 1ivhA1 GLY 155 HA3 0.01 0.05 0.54 -0.51 4.01 4.10 1ivhA1 ASN 156 H 0.09 0.21 0.16 -0.55 8.53 8.44 1ivhA1 ASN 156 HA 0.00 0.17 0.79 -0.75 4.76 4.97 1ivhA1 ASN 156 HB2 0.06 -0.00 0.12 -0.04 2.88 3.01 1ivhA1 ASN 156 HB3 0.01 -0.01 0.24 -0.04 2.79 2.98 1ivhA1 ASN 156 HD21 0.02 0.03 0.04 -0.04 7.03 7.07 1ivhA1 ASN 156 HD22 -0.01 -0.05 0.11 -0.04 7.74 7.75 1ivhA1 HIS 157 H -0.01 0.30 -0.60 -0.55 8.41 7.56 1ivhA1 HIS 157 HA 0.10 0.16 0.81 -0.75 4.63 4.95 1ivhA1 HIS 157 HB2 -0.03 0.16 -0.02 -0.04 3.26 3.33 1ivhA1 HIS 157 HB3 0.00 0.03 -0.11 -0.04 3.20 3.08 1ivhA1 HIS 157 HD2 0.01 -0.15 -0.24 -0.04 6.97 6.55 1ivhA1 HIS 157 HE1 0.03 0.04 -0.08 -0.04 7.75 7.70 1ivhA1 TYR 158 H 0.22 0.68 0.29 -0.55 8.29 8.93 1ivhA1 TYR 158 HA -0.02 0.33 0.82 -0.75 4.56 4.94 1ivhA1 TYR 158 HB2 -0.30 0.00 -0.07 -0.04 3.06 2.66 1ivhA1 TYR 158 HB3 -0.29 -0.03 -0.26 -0.04 2.98 2.36 1ivhA1 TYR 158 HD2 0.05 0.04 -0.44 -0.04 7.15 6.76 1ivhA1 TYR 158 HE2 0.12 -0.03 -0.12 -0.04 6.85 6.78 1ivhA1 ILE 159 H 0.02 0.65 0.22 -0.55 8.25 8.58 1ivhA1 ILE 159 HA 0.02 0.40 0.79 -0.75 4.18 4.63 1ivhA1 ILE 159 HB -0.00 -0.10 0.12 -0.04 1.89 1.86 1ivhA1 ILE 159 HG12 0.01 0.08 -0.24 -0.04 1.49 1.29 1ivhA1 ILE 159 HG13 -0.01 -0.01 -0.16 -0.04 1.21 0.99 1ivhA1 ILE 159 HG23 0.01 0.04 -0.24 -0.04 0.93 0.70 1ivhA1 ILE 159 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.74 1ivhA1 LEU 160 H -0.02 0.70 0.08 -0.55 8.37 8.59 1ivhA1 LEU 160 HA -0.09 0.43 0.93 -0.75 4.35 4.86 1ivhA1 LEU 160 HB2 -0.12 -0.01 -0.02 -0.04 1.64 1.45 1ivhA1 LEU 160 HB3 -0.33 -0.01 -0.17 -0.04 1.64 1.08 1ivhA1 LEU 160 HG -0.33 0.08 -0.20 -0.04 1.64 1.16 1ivhA1 LEU 160 HD13 -0.54 -0.04 -0.35 -0.04 0.93 -0.03 1ivhA1 LEU 160 HD23 -0.61 -0.01 -0.26 -0.04 0.89 -0.03 1ivhA1 ASN 161 H -0.02 0.62 0.25 -0.55 8.53 8.83 1ivhA1 ASN 161 HA 0.09 0.33 0.79 -0.75 4.76 5.21 1ivhA1 ASN 161 HB2 0.02 -0.01 0.07 -0.04 2.88 2.92 1ivhA1 ASN 161 HB3 0.03 0.01 0.07 -0.04 2.79 2.86 1ivhA1 ASN 161 HD21 0.02 -0.01 -0.16 -0.04 7.03 6.84 1ivhA1 ASN 161 HD22 0.01 0.07 -0.27 -0.04 7.74 7.51 1ivhA1 GLY 162 H 0.11 0.57 0.38 -0.55 8.43 8.94 1ivhA1 GLY 162 HA2 0.05 0.01 0.38 -0.51 4.01 3.94 1ivhA1 GLY 162 HA3 0.05 0.15 0.96 -0.51 4.01 4.66 1ivhA1 ASN 163 H 0.07 0.19 0.22 -0.55 8.53 8.47 1ivhA1 ASN 163 HA 0.26 0.23 0.96 -0.75 4.76 5.46 1ivhA1 ASN 163 HB2 0.13 0.16 0.19 -0.04 2.88 3.31 1ivhA1 ASN 163 HB3 0.10 -0.05 -0.08 -0.04 2.79 2.72 1ivhA1 ASN 163 HD21 -0.05 -0.04 -0.05 -0.04 7.03 6.85 1ivhA1 ASN 163 HD22 0.03 0.03 -0.06 -0.04 7.74 7.70 1ivhA1 LYS 164 H 0.22 0.53 0.41 -0.55 8.42 9.03 1ivhA1 LYS 164 HA 0.15 0.20 0.96 -0.75 4.32 4.88 1ivhA1 LYS 164 HB2 0.23 -0.08 0.08 -0.04 1.87 2.06 1ivhA1 LYS 164 HB3 0.16 0.07 0.06 -0.04 1.79 2.04 1ivhA1 LYS 164 HG2 0.14 -0.05 -0.29 -0.04 1.46 1.22 1ivhA1 LYS 164 HG3 0.14 -0.02 -0.14 -0.04 1.46 1.39 1ivhA1 LYS 164 HD2 0.13 -0.08 -0.31 -0.04 1.69 1.39 1ivhA1 LYS 164 HD3 0.11 0.04 -0.10 -0.04 1.68 1.68 1ivhA1 LYS 164 HE2 -0.00 -0.07 -0.12 -0.04 2.99 2.76 1ivhA1 LYS 164 HE3 0.06 -0.03 -0.09 -0.04 2.99 2.90 1ivhA1 PHE 165 H 0.23 0.82 0.35 -0.55 8.34 9.18 1ivhA1 PHE 165 HA -0.12 0.13 0.96 -0.75 4.62 4.84 1ivhA1 PHE 165 HB2 -0.15 -0.03 -0.23 -0.04 3.15 2.70 1ivhA1 PHE 165 HB3 -0.31 0.02 -0.34 -0.04 3.06 2.39 1ivhA1 PHE 165 HD2 -1.24 0.05 -0.07 -0.04 7.28 5.98 1ivhA1 PHE 165 HE2 -0.85 0.02 -0.03 -0.04 7.38 6.48 1ivhA1 PHE 165 HZ -0.39 0.04 -0.03 -0.04 7.32 6.90 1ivhA1 TRP 166 H -1.13 0.14 -0.03 -0.55 7.97 6.40 1ivhA1 TRP 166 HA -0.27 0.01 0.19 -0.75 4.62 3.79 1ivhA1 TRP 166 HB2 0.03 0.21 0.18 -0.04 3.23 3.60 1ivhA1 TRP 166 HB3 -0.02 -0.03 0.18 -0.04 3.23 3.32 1ivhA1 TRP 166 HD1 0.17 0.06 -0.31 -0.04 7.22 7.10 1ivhA1 TRP 166 HE1 0.19 0.03 -0.14 -0.04 10.20 10.24 1ivhA1 TRP 166 HE3 -0.08 0.00 -0.04 -0.04 7.59 7.43 1ivhA1 TRP 166 HZ2 0.15 0.02 -0.05 -0.04 7.44 7.53 1ivhA1 TRP 166 HZ3 0.02 0.01 -0.05 -0.04 7.13 7.07 1ivhA1 TRP 166 HH2 0.12 0.03 -0.03 -0.04 7.19 7.26 1ivhA1 ILE 167 H -0.05 0.35 -0.14 -0.55 8.25 7.86 1ivhA1 ILE 167 HA 0.10 0.12 0.56 -0.75 4.18 4.20 1ivhA1 ILE 167 HB 0.04 0.09 0.02 -0.04 1.89 2.00 1ivhA1 ILE 167 HG12 0.11 -0.03 -0.14 -0.04 1.49 1.39 1ivhA1 ILE 167 HG13 0.10 0.18 -0.07 -0.04 1.21 1.38 1ivhA1 ILE 167 HG23 0.06 -0.02 -0.33 -0.04 0.93 0.60 1ivhA1 ILE 167 HD13 0.14 -0.07 -0.24 -0.04 0.88 0.67 1ivhA1 THR 168 H 0.07 0.18 0.28 -0.55 8.28 8.27 1ivhA1 THR 168 HA 0.05 0.13 0.44 -0.75 4.39 4.26 1ivhA1 THR 168 HB 0.07 -0.03 0.16 -0.04 4.32 4.48 1ivhA1 THR 168 HG23 0.09 0.01 -0.19 -0.04 1.22 1.10 1ivhA1 ASN 169 H 0.03 0.55 0.30 -0.55 8.53 8.86 1ivhA1 ASN 169 HA -0.01 -0.06 0.32 -0.75 4.76 4.25 1ivhA1 ASN 169 HB2 0.06 0.29 0.13 -0.04 2.88 3.31 1ivhA1 ASN 169 HB3 0.01 -0.04 0.14 -0.04 2.79 2.85 1ivhA1 ASN 169 HD21 0.28 0.10 0.16 -0.04 7.03 7.54 1ivhA1 ASN 169 HD22 0.17 0.11 0.05 -0.04 7.74 8.03 1ivhA1 GLY 170 H 0.01 0.40 -0.32 -0.55 8.43 7.97 1ivhA1 GLY 170 HA2 0.04 0.03 0.13 -0.51 4.01 3.71 1ivhA1 GLY 170 HA3 0.01 0.04 0.15 -0.51 4.01 3.70 1ivhA1 PRO 171 HA -0.07 0.14 0.27 -0.51 4.44 4.27 1ivhA1 PRO 171 HB2 -0.06 0.04 0.03 -0.04 2.28 2.24 1ivhA1 PRO 171 HB3 -0.07 0.10 -0.02 -0.04 2.02 1.99 1ivhA1 PRO 171 HG2 -0.04 0.01 -0.20 -0.04 2.03 1.76 1ivhA1 PRO 171 HG3 -0.05 0.00 -0.14 -0.04 2.03 1.81 1ivhA1 PRO 171 HD2 -0.03 0.04 -0.19 -0.04 3.68 3.46 1ivhA1 PRO 171 HD3 -0.05 0.10 -0.15 -0.04 3.65 3.51 1ivhA1 ASP 172 H -0.03 0.21 -0.94 -0.55 8.40 7.09 1ivhA1 ASP 172 HA -0.06 0.21 0.84 -0.75 4.63 4.86 1ivhA1 ASP 172 HB2 -0.10 0.01 -0.11 -0.04 2.71 2.47 1ivhA1 ASP 172 HB3 -0.13 -0.02 -0.00 -0.04 2.70 2.51 1ivhA1 ALA 173 H -0.01 0.34 -0.03 -0.55 8.40 8.15 1ivhA1 ALA 173 HA -0.05 -0.07 0.23 -0.75 4.34 3.70 1ivhA1 ALA 173 HB3 -0.00 0.09 -0.14 -0.04 1.41 1.32 1ivhA1 ASP 174 H -0.09 0.35 0.37 -0.55 8.40 8.47 1ivhA1 ASP 174 HA -0.12 0.09 0.78 -0.75 4.63 4.63 1ivhA1 ASP 174 HB2 -0.47 -0.02 0.18 -0.04 2.71 2.37 1ivhA1 ASP 174 HB3 -0.63 -0.02 0.13 -0.04 2.70 2.15 1ivhA1 VAL 175 H -0.13 0.34 0.24 -0.55 8.24 8.14 1ivhA1 VAL 175 HA -0.17 0.29 0.88 -0.75 4.13 4.38 1ivhA1 VAL 175 HB -0.13 -0.03 -0.08 -0.04 2.12 1.84 1ivhA1 VAL 175 HG13 -0.10 -0.00 -0.11 -0.04 0.97 0.73 1ivhA1 VAL 175 HG23 -0.35 0.01 -0.00 -0.04 0.95 0.56 1ivhA1 LEU 176 H -0.19 0.76 0.23 -0.55 8.37 8.63 1ivhA1 LEU 176 HA -0.09 0.20 0.79 -0.75 4.35 4.49 1ivhA1 LEU 176 HB2 -0.18 -0.06 -0.18 -0.04 1.64 1.18 1ivhA1 LEU 176 HB3 -0.07 -0.05 -0.23 -0.04 1.64 1.26 1ivhA1 LEU 176 HG -0.02 0.11 -0.36 -0.04 1.64 1.33 1ivhA1 LEU 176 HD13 -0.06 0.02 -0.59 -0.04 0.93 0.25 1ivhA1 LEU 176 HD23 0.08 -0.00 -0.25 -0.04 0.89 0.67 1ivhA1 ILE 177 H -0.10 0.51 0.27 -0.55 8.25 8.38 1ivhA1 ILE 177 HA -0.21 0.33 0.99 -0.75 4.18 4.53 1ivhA1 ILE 177 HB -0.12 -0.04 0.23 -0.04 1.89 1.92 1ivhA1 ILE 177 HG12 -0.19 0.04 -0.11 -0.04 1.49 1.18 1ivhA1 ILE 177 HG13 -0.13 -0.03 -0.08 -0.04 1.21 0.93 1ivhA1 ILE 177 HG23 -0.38 -0.01 -0.14 -0.04 0.93 0.36 1ivhA1 ILE 177 HD13 -0.09 0.03 -0.05 -0.04 0.88 0.72 1ivhA1 VAL 178 H -0.19 0.71 0.30 -0.55 8.24 8.50 1ivhA1 VAL 178 HA -0.12 0.31 1.12 -0.75 4.13 4.69 1ivhA1 VAL 178 HB -0.17 -0.03 -0.06 -0.04 2.12 1.83 1ivhA1 VAL 178 HG13 -0.22 0.01 -0.25 -0.04 0.97 0.47 1ivhA1 VAL 178 HG23 0.00 -0.02 -0.28 -0.04 0.95 0.61 1ivhA1 TYR 179 H 0.07 0.47 0.30 -0.55 8.29 8.58 1ivhA1 TYR 179 HA -0.03 0.22 0.97 -0.75 4.56 4.95 1ivhA1 TYR 179 HB2 -0.01 0.01 0.20 -0.04 3.06 3.21 1ivhA1 TYR 179 HB3 -0.03 -0.04 -0.04 -0.04 2.98 2.83 1ivhA1 TYR 179 HD2 -0.04 0.05 -0.14 -0.04 7.15 6.99 1ivhA1 TYR 179 HE2 -0.04 -0.02 -0.17 -0.04 6.85 6.59 1ivhA1 ALA 180 H 0.13 0.73 0.36 -0.55 8.40 9.08 1ivhA1 ALA 180 HA 0.03 0.13 0.72 -0.75 4.34 4.47 1ivhA1 ALA 180 HB3 0.02 0.03 -0.29 -0.04 1.41 1.13 1ivhA1 LYS 181 H 0.03 0.69 0.12 -0.55 8.42 8.71 1ivhA1 LYS 181 HA 0.04 0.20 0.81 -0.75 4.32 4.62 1ivhA1 LYS 181 HB2 0.02 0.03 -0.05 -0.04 1.87 1.83 1ivhA1 LYS 181 HB3 0.03 -0.10 -0.07 -0.04 1.79 1.60 1ivhA1 LYS 181 HG2 0.02 -0.12 -0.16 -0.04 1.46 1.16 1ivhA1 LYS 181 HG3 0.01 0.20 -0.02 -0.04 1.46 1.61 1ivhA1 LYS 181 HD2 0.01 -0.05 -0.13 -0.04 1.69 1.48 1ivhA1 LYS 181 HD3 0.01 -0.06 -0.28 -0.04 1.68 1.30 1ivhA1 LYS 181 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.92 1ivhA1 LYS 181 HE3 -0.00 -0.06 -0.07 -0.04 2.99 2.82 1ivhA1 THR 182 H 0.07 0.26 0.25 -0.55 8.28 8.31 1ivhA1 THR 182 HA 0.13 0.24 0.77 -0.75 4.39 4.78 1ivhA1 THR 182 HB 0.19 -0.00 0.01 -0.04 4.32 4.48 1ivhA1 THR 182 HG23 0.29 0.02 -0.08 -0.04 1.22 1.41 1ivhA1 ASP 183 H 0.04 0.48 0.08 -0.55 8.40 8.45 1ivhA1 ASP 183 HA 0.04 0.19 0.92 -0.75 4.63 5.03 1ivhA1 ASP 183 HB2 0.04 0.03 -0.04 -0.04 2.71 2.70 1ivhA1 ASP 183 HB3 0.02 0.03 0.32 -0.04 2.70 3.03 1ivhA1 LEU 184 H 0.03 0.26 -0.12 -0.55 8.37 7.99 1ivhA1 LEU 184 HA 0.01 0.13 0.31 -0.75 4.35 4.05 1ivhA1 LEU 184 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 1ivhA1 LEU 184 HB3 0.01 0.03 0.10 -0.04 1.64 1.73 1ivhA1 LEU 184 HG 0.02 0.03 -0.02 -0.04 1.64 1.62 1ivhA1 LEU 184 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 1ivhA1 LEU 184 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1ivhA1 ALA 185 H 0.01 -0.00 -0.66 -0.55 8.40 7.21 1ivhA1 ALA 185 HA 0.01 0.26 0.83 -0.75 4.34 4.69 1ivhA1 ALA 185 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.36 1ivhA1 ALA 186 H 0.01 0.43 -0.18 -0.55 8.40 8.11 1ivhA1 ALA 186 HA 0.00 -0.03 0.36 -0.75 4.34 3.92 1ivhA1 ALA 186 HB3 -0.00 0.01 -0.15 -0.04 1.41 1.23 1ivhA1 VAL 187 H 0.00 0.07 0.12 -0.55 8.24 7.89 1ivhA1 VAL 187 HA 0.00 0.07 0.31 -0.75 4.13 3.76 1ivhA1 VAL 187 HB 0.00 0.01 0.09 -0.04 2.12 2.17 1ivhA1 VAL 187 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 1ivhA1 VAL 187 HG23 0.00 -0.00 0.10 -0.04 0.95 1.01 1ivhA1 PRO 188 HA -0.01 0.15 0.76 -0.51 4.44 4.84 1ivhA1 PRO 188 HB2 -0.02 -0.10 0.10 -0.04 2.28 2.22 1ivhA1 PRO 188 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1ivhA1 PRO 188 HG2 -0.00 0.05 0.05 -0.04 2.03 2.10 1ivhA1 PRO 188 HG3 -0.00 0.08 -0.04 -0.04 2.03 2.03 1ivhA1 PRO 188 HD2 -0.01 0.05 0.13 -0.04 3.68 3.81 1ivhA1 PRO 188 HD3 -0.00 0.08 0.12 -0.04 3.65 3.81 1ivhA1 ALA 189 H -0.01 0.22 0.01 -0.55 8.40 8.07 1ivhA1 ALA 189 HA -0.01 0.17 0.27 -0.75 4.34 4.02 1ivhA1 ALA 189 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 1ivhA1 SER 190 H -0.04 0.04 -0.43 -0.55 8.46 7.48 1ivhA1 SER 190 HA -0.08 0.05 0.36 -0.75 4.49 4.07 1ivhA1 SER 190 HB2 -0.15 -0.01 0.03 -0.04 3.95 3.77 1ivhA1 SER 190 HB3 -0.09 -0.01 0.07 -0.04 3.93 3.86 1ivhA1 ARG 191 H -0.04 0.70 -0.34 -0.55 8.46 8.23 1ivhA1 ARG 191 HA -0.07 0.18 0.73 -0.75 4.34 4.43 1ivhA1 ARG 191 HB2 -0.01 -0.04 0.16 -0.04 1.90 1.96 1ivhA1 ARG 191 HB3 -0.02 -0.00 0.21 -0.04 1.80 1.94 1ivhA1 ARG 191 HG2 -0.02 0.50 0.16 -0.04 1.67 2.27 1ivhA1 ARG 191 HG3 -0.01 -0.06 0.09 -0.04 1.67 1.65 1ivhA1 ARG 191 HD2 -0.07 -0.03 -0.14 -0.04 3.22 2.93 1ivhA1 ARG 191 HD3 -0.03 -0.07 -0.01 -0.04 3.22 3.07 1ivhA1 GLY 192 H -0.03 0.42 -0.41 -0.55 8.43 7.86 1ivhA1 GLY 192 HA2 0.01 0.14 1.02 -0.51 4.01 4.67 1ivhA1 GLY 192 HA3 0.00 0.25 0.44 -0.51 4.01 4.20 1ivhA1 ILE 193 H -0.03 0.29 0.04 -0.55 8.25 8.00 1ivhA1 ILE 193 HA 0.03 0.33 1.20 -0.75 4.18 4.98 1ivhA1 ILE 193 HB 0.01 0.10 -0.12 -0.04 1.89 1.83 1ivhA1 ILE 193 HG12 0.02 -0.28 -0.60 -0.04 1.49 0.58 1ivhA1 ILE 193 HG13 0.10 0.11 -0.18 -0.04 1.21 1.19 1ivhA1 ILE 193 HG23 -0.07 -0.02 0.05 -0.04 0.93 0.85 1ivhA1 ILE 193 HD13 -0.06 0.01 -0.24 -0.04 0.88 0.55 1ivhA1 THR 194 H 0.03 0.89 0.43 -0.55 8.28 9.08 1ivhA1 THR 194 HA -0.16 0.08 0.81 -0.75 4.39 4.38 1ivhA1 THR 194 HB -0.19 0.08 -0.01 -0.04 4.32 4.16 1ivhA1 THR 194 HG23 -0.76 0.09 -0.10 -0.04 1.22 0.41 1ivhA1 ALA 195 H -0.36 0.25 0.16 -0.55 8.40 7.91 1ivhA1 ALA 195 HA -0.39 0.31 0.95 -0.75 4.34 4.45 1ivhA1 ALA 195 HB3 -0.31 0.04 0.03 -0.04 1.41 1.13 1ivhA1 PHE 196 H -0.20 0.81 0.36 -0.55 8.34 8.75 1ivhA1 PHE 196 HA -0.21 0.22 0.94 -0.75 4.62 4.81 1ivhA1 PHE 196 HB2 -0.23 -0.02 -0.09 -0.04 3.15 2.77 1ivhA1 PHE 196 HB3 -0.18 0.05 -0.18 -0.04 3.06 2.70 1ivhA1 PHE 196 HD2 -0.23 0.07 -0.32 -0.04 7.28 6.76 1ivhA1 PHE 196 HE2 -0.61 -0.00 -0.24 -0.04 7.38 6.49 1ivhA1 PHE 196 HZ -0.69 -0.02 -0.20 -0.04 7.32 6.37 1ivhA1 ILE 197 H -0.03 0.60 0.19 -0.55 8.25 8.47 1ivhA1 ILE 197 HA -0.21 0.26 0.99 -0.75 4.18 4.47 1ivhA1 ILE 197 HB -0.17 -0.03 0.23 -0.04 1.89 1.88 1ivhA1 ILE 197 HG12 -0.25 -0.02 -0.11 -0.04 1.49 1.07 1ivhA1 ILE 197 HG13 -0.17 0.06 -0.13 -0.04 1.21 0.93 1ivhA1 ILE 197 HG23 -0.76 -0.01 -0.08 -0.04 0.93 0.04 1ivhA1 ILE 197 HD13 -0.19 -0.02 -0.08 -0.04 0.88 0.55 1ivhA1 VAL 198 H -0.16 0.53 0.21 -0.55 8.24 8.27 1ivhA1 VAL 198 HA -0.09 0.14 0.77 -0.75 4.13 4.20 1ivhA1 VAL 198 HB -0.21 0.02 -0.00 -0.04 2.12 1.88 1ivhA1 VAL 198 HG13 -0.07 0.01 -0.21 -0.04 0.97 0.65 1ivhA1 VAL 198 HG23 -0.50 0.00 -0.30 -0.04 0.95 0.11 1ivhA1 GLU 199 H -0.07 0.17 0.14 -0.55 8.60 8.29 1ivhA1 GLU 199 HA -0.09 0.30 0.89 -0.75 4.29 4.63 1ivhA1 GLU 199 HB2 0.03 -0.07 0.01 -0.04 2.09 2.02 1ivhA1 GLU 199 HB3 -0.01 0.11 0.13 -0.04 1.99 2.19 1ivhA1 GLU 199 HG2 0.07 0.05 -0.06 -0.04 2.34 2.35 1ivhA1 GLU 199 HG3 0.00 -0.07 -0.49 -0.04 2.34 1.74 1ivhA1 LYS 200 H -0.03 0.56 0.21 -0.55 8.42 8.60 1ivhA1 LYS 200 HA 0.24 0.02 0.45 -0.75 4.32 4.27 1ivhA1 LYS 200 HB2 -0.00 0.16 0.26 -0.04 1.87 2.24 1ivhA1 LYS 200 HB3 -0.04 -0.04 0.18 -0.04 1.79 1.86 1ivhA1 LYS 200 HG2 -0.02 -0.05 -0.09 -0.04 1.46 1.26 1ivhA1 LYS 200 HG3 -0.02 0.05 -0.03 -0.04 1.46 1.42 1ivhA1 LYS 200 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.59 1ivhA1 LYS 200 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.51 1ivhA1 LYS 200 HE2 -0.03 -0.04 -0.05 -0.04 2.99 2.83 1ivhA1 LYS 200 HE3 -0.05 -0.05 -0.06 -0.04 2.99 2.79 1ivhA1 GLY 201 H 0.05 0.18 0.14 -0.55 8.43 8.25 1ivhA1 GLY 201 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 1ivhA1 GLY 201 HA3 0.02 0.16 0.64 -0.51 4.01 4.32 1ivhA1 MET 202 H 0.15 0.31 -0.26 -0.55 8.47 8.12 1ivhA1 MET 202 HA 0.06 0.08 0.47 -0.75 4.52 4.39 1ivhA1 MET 202 HB2 0.14 -0.04 0.11 -0.04 2.15 2.32 1ivhA1 MET 202 HB3 0.09 0.06 0.01 -0.04 2.03 2.15 1ivhA1 MET 202 HG2 0.06 0.04 0.04 -0.04 2.63 2.73 1ivhA1 MET 202 HG3 0.06 0.10 0.01 -0.04 2.56 2.68 1ivhA1 MET 202 HE3 0.05 0.03 0.08 -0.04 2.10 2.22 1ivhA1 PRO 203 HA 0.01 0.02 0.48 -0.51 4.44 4.45 1ivhA1 PRO 203 HB2 0.02 -0.01 0.15 -0.04 2.28 2.40 1ivhA1 PRO 203 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1ivhA1 PRO 203 HG2 0.02 0.00 0.14 -0.04 2.03 2.15 1ivhA1 PRO 203 HG3 0.02 0.10 0.15 -0.04 2.03 2.25 1ivhA1 PRO 203 HD2 0.05 0.07 0.28 -0.04 3.68 4.04 1ivhA1 PRO 203 HD3 0.04 0.17 0.33 -0.04 3.65 4.15 1ivhA1 GLY 204 H -0.01 0.15 0.13 -0.55 8.43 8.16 1ivhA1 GLY 204 HA2 0.01 0.01 0.42 -0.51 4.01 3.94 1ivhA1 GLY 204 HA3 0.05 0.24 0.78 -0.51 4.01 4.57 1ivhA1 PHE 205 H 0.09 0.42 -0.38 -0.55 8.34 7.91 1ivhA1 PHE 205 HA -0.55 0.20 0.76 -0.75 4.62 4.29 1ivhA1 PHE 205 HB2 -0.26 -0.08 -0.03 -0.04 3.15 2.73 1ivhA1 PHE 205 HB3 -0.15 0.18 0.12 -0.04 3.06 3.16 1ivhA1 PHE 205 HD2 -0.72 0.04 -0.03 -0.04 7.28 6.53 1ivhA1 PHE 205 HE2 -0.19 -0.04 -0.24 -0.04 7.38 6.87 1ivhA1 PHE 205 HZ -0.10 0.04 -0.25 -0.04 7.32 6.97 1ivhA1 SER 206 H -0.42 0.72 0.44 -0.55 8.46 8.65 1ivhA1 SER 206 HA -0.51 0.13 0.75 -0.75 4.49 4.10 1ivhA1 SER 206 HB2 -0.19 0.03 -0.19 -0.04 3.95 3.56 1ivhA1 SER 206 HB3 -0.18 0.01 -0.01 -0.04 3.93 3.71 1ivhA1 THR 207 H -0.29 0.25 0.18 -0.55 8.28 7.87 1ivhA1 THR 207 HA -0.17 0.20 1.05 -0.75 4.39 4.71 1ivhA1 THR 207 HB -0.13 0.04 -0.05 -0.04 4.32 4.15 1ivhA1 THR 207 HG23 -0.30 0.00 -0.31 -0.04 1.22 0.57 1ivhA1 SER 208 H -0.08 0.44 0.20 -0.55 8.46 8.47 1ivhA1 SER 208 HA -0.07 0.15 0.65 -0.75 4.49 4.47 1ivhA1 SER 208 HB2 -0.05 -0.15 0.14 -0.04 3.95 3.85 1ivhA1 SER 208 HB3 -0.03 -0.04 0.18 -0.04 3.93 4.01 1ivhA1 LYS 209 H -0.04 0.07 0.16 -0.55 8.42 8.05 1ivhA1 LYS 209 HA -0.05 0.10 0.51 -0.75 4.32 4.12 1ivhA1 LYS 209 HB2 -0.04 -0.02 0.13 -0.04 1.87 1.90 1ivhA1 LYS 209 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.80 1ivhA1 LYS 209 HG2 -0.03 0.14 0.07 -0.04 1.46 1.60 1ivhA1 LYS 209 HG3 -0.03 -0.03 0.09 -0.04 1.46 1.45 1ivhA1 LYS 209 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.61 1ivhA1 LYS 209 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 1ivhA1 LYS 209 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1ivhA1 LYS 209 HE3 -0.02 0.11 -0.02 -0.04 2.99 3.02 1ivhA1 LYS 210 H -0.04 0.07 0.15 -0.55 8.42 8.05 1ivhA1 LYS 210 HA -0.06 0.20 0.47 -0.75 4.32 4.17 1ivhA1 LYS 210 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.95 1ivhA1 LYS 210 HB3 -0.03 -0.05 0.10 -0.04 1.79 1.77 1ivhA1 LYS 210 HG2 -0.03 -0.07 0.10 -0.04 1.46 1.42 1ivhA1 LYS 210 HG3 -0.02 0.04 -0.11 -0.04 1.46 1.33 1ivhA1 LYS 210 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 1ivhA1 LYS 210 HD3 -0.01 0.10 0.04 -0.04 1.68 1.76 1ivhA1 LYS 210 HE2 -0.02 -0.11 0.02 -0.04 2.99 2.84 1ivhA1 LYS 210 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.91 1ivhA1 LEU 211 H -0.04 0.32 0.35 -0.55 8.37 8.46 1ivhA1 LEU 211 HA -0.02 0.12 0.65 -0.75 4.35 4.34 1ivhA1 LEU 211 HB2 0.02 -0.04 0.08 -0.04 1.64 1.66 1ivhA1 LEU 211 HB3 0.06 -0.01 -0.07 -0.04 1.64 1.57 1ivhA1 LEU 211 HG -0.20 0.13 -0.08 -0.04 1.64 1.45 1ivhA1 LEU 211 HD13 -0.14 -0.03 -0.09 -0.04 0.93 0.62 1ivhA1 LEU 211 HD23 -0.15 0.01 -0.05 -0.04 0.89 0.67 1ivhA1 ASP 212 H 0.03 0.16 0.07 -0.55 8.40 8.11 1ivhA1 ASP 212 HA 0.01 0.17 0.69 -0.75 4.63 4.75 1ivhA1 ASP 212 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 1ivhA1 ASP 212 HB3 0.02 -0.05 0.23 -0.04 2.70 2.87 1ivhA1 LYS 213 H 0.03 0.24 -0.05 -0.55 8.42 8.08 1ivhA1 LYS 213 HA 0.06 0.12 0.74 -0.75 4.32 4.49 1ivhA1 LYS 213 HB2 0.02 0.10 -0.07 -0.04 1.87 1.88 1ivhA1 LYS 213 HB3 0.02 -0.13 0.11 -0.04 1.79 1.75 1ivhA1 LYS 213 HG2 0.07 -0.00 -0.02 -0.04 1.46 1.47 1ivhA1 LYS 213 HG3 0.13 -0.05 -0.15 -0.04 1.46 1.35 1ivhA1 LYS 213 HD2 0.07 -0.10 -0.03 -0.04 1.69 1.59 1ivhA1 LYS 213 HD3 0.04 0.11 -0.23 -0.04 1.68 1.56 1ivhA1 LYS 213 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1ivhA1 LYS 213 HE3 0.02 0.06 -0.19 -0.04 2.99 2.83 1ivhA1 LEU 214 H 0.02 0.08 0.15 -0.55 8.37 8.08 1ivhA1 LEU 214 HA -0.00 0.11 0.42 -0.75 4.35 4.12 1ivhA1 LEU 214 HB2 0.00 -0.04 0.16 -0.04 1.64 1.72 1ivhA1 LEU 214 HB3 -0.01 0.04 0.02 -0.04 1.64 1.65 1ivhA1 LEU 214 HG 0.00 0.01 0.04 -0.04 1.64 1.64 1ivhA1 LEU 214 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1ivhA1 LEU 214 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 1ivhA1 GLY 215 H -0.01 0.12 -0.02 -0.55 8.43 7.98 1ivhA1 GLY 215 HA2 -0.02 0.18 0.57 -0.51 4.01 4.24 1ivhA1 GLY 215 HA3 -0.01 0.12 -0.05 -0.51 4.01 3.56 1ivhA1 MET 216 H -0.00 0.16 0.05 -0.55 8.47 8.13 1ivhA1 MET 216 HA 0.01 -0.07 0.20 -0.75 4.52 3.91 1ivhA1 MET 216 HB2 -0.02 0.26 0.15 -0.04 2.15 2.50 1ivhA1 MET 216 HB3 -0.00 -0.03 0.20 -0.04 2.03 2.15 1ivhA1 MET 216 HG2 -0.06 0.02 -0.23 -0.04 2.63 2.31 1ivhA1 MET 216 HG3 -0.11 0.01 -0.05 -0.04 2.56 2.37 1ivhA1 MET 216 HE3 -0.11 0.04 -0.05 -0.04 2.10 1.93 1ivhA1 ARG 217 H -0.01 0.05 -0.36 -0.55 8.46 7.59 1ivhA1 ARG 217 HA 0.01 0.09 0.34 -0.75 4.34 4.02 1ivhA1 ARG 217 HB2 -0.02 -0.08 0.19 -0.04 1.90 1.95 1ivhA1 ARG 217 HB3 -0.01 0.13 0.06 -0.04 1.80 1.95 1ivhA1 ARG 217 HG2 -0.00 0.06 -0.13 -0.04 1.67 1.55 1ivhA1 ARG 217 HG3 -0.01 -0.28 -0.37 -0.04 1.67 0.96 1ivhA1 ARG 217 HD2 -0.02 0.15 -0.10 -0.04 3.22 3.21 1ivhA1 ARG 217 HD3 -0.03 -0.13 -0.05 -0.04 3.22 2.96 1ivhA1 GLY 218 H 0.02 0.27 0.04 -0.55 8.43 8.21 1ivhA1 GLY 218 HA2 0.04 0.01 -0.19 -0.51 4.01 3.37 1ivhA1 GLY 218 HA3 0.01 0.12 0.43 -0.51 4.01 4.06 1ivhA1 SER 219 H 0.03 0.60 0.01 -0.55 8.46 8.56 1ivhA1 SER 219 HA 0.08 0.08 0.72 -0.75 4.49 4.61 1ivhA1 SER 219 HB2 0.08 -0.04 0.07 -0.04 3.95 4.02 1ivhA1 SER 219 HB3 0.04 0.13 0.23 -0.04 3.93 4.30 1ivhA1 ASN 220 H 0.03 0.18 -0.00 -0.55 8.53 8.19 1ivhA1 ASN 220 HA 0.00 0.09 0.52 -0.75 4.76 4.62 1ivhA1 ASN 220 HB2 -0.02 -0.08 0.10 -0.04 2.88 2.84 1ivhA1 ASN 220 HB3 -0.02 0.06 -0.04 -0.04 2.79 2.74 1ivhA1 ASN 220 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 1ivhA1 ASN 220 HD22 -0.04 0.00 -0.06 -0.04 7.74 7.59 1ivhA1 THR 221 H -0.01 0.22 0.30 -0.55 8.28 8.25 1ivhA1 THR 221 HA -0.00 0.37 0.75 -0.75 4.39 4.75 1ivhA1 THR 221 HB 0.02 -0.08 0.08 -0.04 4.32 4.31 1ivhA1 THR 221 HG23 0.10 -0.00 -0.38 -0.04 1.22 0.89 1ivhA1 CYS 222 H -0.08 0.47 0.16 -0.55 8.50 8.50 1ivhA1 CYS 222 HA -0.24 0.17 0.56 -0.75 4.58 4.32 1ivhA1 CYS 222 HB2 -0.10 0.06 -0.20 -0.04 2.97 2.69 1ivhA1 CYS 222 HB3 -0.08 -0.04 -0.46 -0.04 2.97 2.35 1ivhA1 GLU 223 H -0.15 0.17 0.13 -0.55 8.60 8.20 1ivhA1 GLU 223 HA -0.09 0.15 0.80 -0.75 4.29 4.40 1ivhA1 GLU 223 HB2 0.19 -0.05 0.12 -0.04 2.09 2.30 1ivhA1 GLU 223 HB3 0.04 -0.07 0.12 -0.04 1.99 2.03 1ivhA1 GLU 223 HG2 0.11 0.08 -0.15 -0.04 2.34 2.35 1ivhA1 GLU 223 HG3 0.33 0.10 0.09 -0.04 2.34 2.82 1ivhA1 LEU 224 H 0.12 0.61 0.36 -0.55 8.37 8.91 1ivhA1 LEU 224 HA 0.04 0.27 0.97 -0.75 4.35 4.87 1ivhA1 LEU 224 HB2 0.24 -0.11 0.11 -0.04 1.64 1.84 1ivhA1 LEU 224 HB3 0.41 0.03 -0.09 -0.04 1.64 1.95 1ivhA1 LEU 224 HG 0.57 0.10 -0.11 -0.04 1.64 2.16 1ivhA1 LEU 224 HD13 0.10 0.04 -0.29 -0.04 0.93 0.74 1ivhA1 LEU 224 HD23 0.23 -0.01 -0.18 -0.04 0.89 0.89 1ivhA1 ILE 225 H -0.12 0.92 0.31 -0.55 8.25 8.81 1ivhA1 ILE 225 HA 0.12 0.17 1.09 -0.75 4.18 4.80 1ivhA1 ILE 225 HB -0.09 -0.02 0.01 -0.04 1.89 1.75 1ivhA1 ILE 225 HG12 0.03 0.02 -0.26 -0.04 1.49 1.23 1ivhA1 ILE 225 HG13 -0.02 -0.07 -0.47 -0.04 1.21 0.60 1ivhA1 ILE 225 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 1ivhA1 ILE 225 HD13 -0.03 -0.00 -0.19 -0.04 0.88 0.61 1ivhA1 PHE 226 H 0.28 0.71 0.31 -0.55 8.34 9.09 1ivhA1 PHE 226 HA 0.11 0.24 0.86 -0.75 4.62 5.08 1ivhA1 PHE 226 HB2 0.03 0.02 -0.12 -0.04 3.15 3.05 1ivhA1 PHE 226 HB3 0.02 0.06 -0.31 -0.04 3.06 2.79 1ivhA1 PHE 226 HD2 0.04 0.02 -0.28 -0.04 7.28 7.02 1ivhA1 PHE 226 HE2 -0.13 -0.03 -0.21 -0.04 7.38 6.97 1ivhA1 PHE 226 HZ -0.39 -0.01 -0.22 -0.04 7.32 6.66 1ivhA1 GLU 227 H 0.08 0.60 0.10 -0.55 8.60 8.83 1ivhA1 GLU 227 HA 0.07 0.07 1.01 -0.75 4.29 4.68 1ivhA1 GLU 227 HB2 0.02 0.05 0.21 -0.04 2.09 2.32 1ivhA1 GLU 227 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 1ivhA1 GLU 227 HG2 0.03 -0.00 -0.02 -0.04 2.34 2.31 1ivhA1 GLU 227 HG3 0.03 -0.04 -0.36 -0.04 2.34 1.93 1ivhA1 ASP 228 H 0.06 0.19 0.07 -0.55 8.40 8.17 1ivhA1 ASP 228 HA 0.03 -0.00 0.14 -0.75 4.63 4.05 1ivhA1 ASP 228 HB2 0.02 0.12 -0.26 -0.04 2.71 2.56 1ivhA1 ASP 228 HB3 0.01 -0.01 0.13 -0.04 2.70 2.79 1ivhA1 CYS 229 H 0.13 0.13 -0.53 -0.55 8.50 7.68 1ivhA1 CYS 229 HA 0.09 0.40 0.44 -0.75 4.58 4.76 1ivhA1 CYS 229 HB2 0.29 -0.09 -0.14 -0.04 2.97 2.99 1ivhA1 CYS 229 HB3 0.29 -0.12 0.01 -0.04 2.97 3.10 1ivhA1 LYS 230 H 0.06 0.22 0.29 -0.55 8.42 8.44 1ivhA1 LYS 230 HA 0.08 0.23 0.88 -0.75 4.32 4.76 1ivhA1 LYS 230 HB2 0.00 0.08 0.17 -0.04 1.87 2.07 1ivhA1 LYS 230 HB3 0.06 -0.04 0.19 -0.04 1.79 1.95 1ivhA1 LYS 230 HG2 0.32 -0.03 -0.18 -0.04 1.46 1.53 1ivhA1 LYS 230 HG3 -0.01 -0.01 -0.08 -0.04 1.46 1.32 1ivhA1 LYS 230 HD2 -0.36 -0.01 -0.02 -0.04 1.69 1.25 1ivhA1 LYS 230 HD3 -0.73 -0.04 -0.06 -0.04 1.68 0.82 1ivhA1 LYS 230 HE2 -0.08 0.06 0.02 -0.04 2.99 2.94 1ivhA1 LYS 230 HE3 -0.16 -0.04 -0.01 -0.04 2.99 2.74 1ivhA1 ILE 231 H 0.09 0.80 0.36 -0.55 8.25 8.95 1ivhA1 ILE 231 HA 0.06 0.23 0.92 -0.75 4.18 4.63 1ivhA1 ILE 231 HB -0.20 -0.06 0.02 -0.04 1.89 1.61 1ivhA1 ILE 231 HG12 -0.01 0.06 -0.17 -0.04 1.49 1.33 1ivhA1 ILE 231 HG13 -0.04 0.02 -0.38 -0.04 1.21 0.77 1ivhA1 ILE 231 HG23 0.01 0.03 -0.16 -0.04 0.93 0.78 1ivhA1 ILE 231 HD13 -0.20 -0.02 -0.23 -0.04 0.88 0.39 1ivhA1 PRO 232 HA -0.55 0.26 0.85 -0.51 4.44 4.49 1ivhA1 PRO 232 HB2 -0.11 -0.12 0.08 -0.04 2.28 2.09 1ivhA1 PRO 232 HB3 -0.30 0.09 0.16 -0.04 2.02 1.93 1ivhA1 PRO 232 HG2 0.01 -0.06 0.10 -0.04 2.03 2.05 1ivhA1 PRO 232 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 1ivhA1 PRO 232 HD2 0.04 0.13 0.28 -0.04 3.68 4.09 1ivhA1 PRO 232 HD3 0.06 0.21 0.13 -0.04 3.65 4.01 1ivhA1 ALA 233 H -0.02 0.52 0.02 -0.55 8.40 8.38 1ivhA1 ALA 233 HA 0.34 0.06 0.19 -0.75 4.34 4.17 1ivhA1 ALA 233 HB3 0.20 0.01 -0.02 -0.04 1.41 1.56 1ivhA1 ALA 234 H 0.02 0.06 -0.50 -0.55 8.40 7.42 1ivhA1 ALA 234 HA 0.03 0.10 0.44 -0.75 4.34 4.16 1ivhA1 ALA 234 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 1ivhA1 ASN 235 H 0.06 0.61 -0.38 -0.55 8.53 8.27 1ivhA1 ASN 235 HA 0.05 0.17 0.78 -0.75 4.76 5.01 1ivhA1 ASN 235 HB2 0.07 0.11 0.07 -0.04 2.88 3.10 1ivhA1 ASN 235 HB3 0.04 -0.09 0.23 -0.04 2.79 2.93 1ivhA1 ASN 235 HD21 0.13 -0.07 0.01 -0.04 7.03 7.06 1ivhA1 ASN 235 HD22 0.03 0.46 0.18 -0.04 7.74 8.37 1ivhA1 ILE 236 H -0.03 0.30 -0.38 -0.55 8.25 7.59 1ivhA1 ILE 236 HA -0.44 0.12 0.54 -0.75 4.18 3.66 1ivhA1 ILE 236 HB -0.14 0.04 -0.01 -0.04 1.89 1.74 1ivhA1 ILE 236 HG12 -0.46 -0.04 -0.12 -0.04 1.49 0.83 1ivhA1 ILE 236 HG13 -0.04 0.18 0.03 -0.04 1.21 1.34 1ivhA1 ILE 236 HG23 -0.39 -0.03 -0.45 -0.04 0.93 0.02 1ivhA1 ILE 236 HD13 -0.12 -0.05 -0.05 -0.04 0.88 0.62 1ivhA1 LEU 237 H -0.34 0.55 0.08 -0.55 8.37 8.11 1ivhA1 LEU 237 HA -0.15 0.06 0.45 -0.75 4.35 3.96 1ivhA1 LEU 237 HB2 -0.25 -0.03 -0.15 -0.04 1.64 1.17 1ivhA1 LEU 237 HB3 -0.16 -0.05 -0.10 -0.04 1.64 1.29 1ivhA1 LEU 237 HG -0.17 0.01 -0.18 -0.04 1.64 1.27 1ivhA1 LEU 237 HD13 -0.12 -0.01 -0.18 -0.04 0.93 0.58 1ivhA1 LEU 237 HD23 -0.09 -0.00 -0.19 -0.04 0.89 0.57 1ivhA1 GLY 238 H -0.17 0.24 0.11 -0.55 8.43 8.07 1ivhA1 GLY 238 HA2 -0.28 0.12 0.39 -0.51 4.01 3.73 1ivhA1 GLY 238 HA3 -0.16 0.00 0.61 -0.51 4.01 3.96 1ivhA1 HIS 239 H -0.06 0.26 0.19 -0.55 8.41 8.25 1ivhA1 HIS 239 HA -0.05 0.17 0.70 -0.75 4.63 4.69 1ivhA1 HIS 239 HB2 0.00 -0.04 0.01 -0.04 3.26 3.19 1ivhA1 HIS 239 HB3 -0.01 0.02 0.05 -0.04 3.20 3.22 1ivhA1 HIS 239 HD2 0.01 -0.02 -0.07 -0.04 6.97 6.84 1ivhA1 HIS 239 HE1 0.00 -0.04 0.02 -0.04 7.75 7.69 1ivhA1 GLU 240 H 0.07 0.16 0.10 -0.55 8.60 8.38 1ivhA1 GLU 240 HA -0.11 0.00 0.39 -0.75 4.29 3.81 1ivhA1 GLU 240 HB2 0.04 0.05 0.08 -0.04 2.09 2.22 1ivhA1 GLU 240 HB3 0.07 0.02 0.11 -0.04 1.99 2.14 1ivhA1 GLU 240 HG2 0.07 0.04 -0.23 -0.04 2.34 2.18 1ivhA1 GLU 240 HG3 0.09 -0.03 -0.01 -0.04 2.34 2.35 1ivhA1 ASN 241 H -0.04 0.09 0.07 -0.55 8.53 8.10 1ivhA1 ASN 241 HA -0.01 0.07 0.24 -0.75 4.76 4.30 1ivhA1 ASN 241 HB2 0.02 0.11 -0.26 -0.04 2.88 2.71 1ivhA1 ASN 241 HB3 0.00 0.13 0.15 -0.04 2.79 3.03 1ivhA1 ASN 241 HD21 0.06 -0.01 -0.12 -0.04 7.03 6.92 1ivhA1 ASN 241 HD22 0.04 0.03 -0.12 -0.04 7.74 7.65 1ivhA1 LYS 242 H 0.01 0.38 -0.86 -0.55 8.42 7.40 1ivhA1 LYS 242 HA 0.00 0.11 0.87 -0.75 4.32 4.55 1ivhA1 LYS 242 HB2 0.14 0.05 0.03 -0.04 1.87 2.05 1ivhA1 LYS 242 HB3 0.22 -0.08 0.22 -0.04 1.79 2.11 1ivhA1 LYS 242 HG2 0.14 -0.02 0.02 -0.04 1.46 1.56 1ivhA1 LYS 242 HG3 0.06 0.12 -0.17 -0.04 1.46 1.43 1ivhA1 LYS 242 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.67 1ivhA1 LYS 242 HD3 0.11 -0.04 0.02 -0.04 1.68 1.73 1ivhA1 LYS 242 HE2 0.05 -0.02 0.00 -0.04 2.99 2.99 1ivhA1 LYS 242 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 1ivhA1 GLY 243 H -0.05 0.46 -0.23 -0.55 8.43 8.06 1ivhA1 GLY 243 HA2 0.04 0.17 0.80 -0.51 4.01 4.51 1ivhA1 GLY 243 HA3 0.01 0.02 0.07 -0.51 4.01 3.60 1ivhA1 VAL 244 H -0.17 0.28 0.01 -0.55 8.24 7.81 1ivhA1 VAL 244 HA -0.17 0.08 0.42 -0.75 4.13 3.71 1ivhA1 VAL 244 HB -0.20 0.25 0.24 -0.04 2.12 2.37 1ivhA1 VAL 244 HG13 -0.68 -0.01 -0.04 -0.04 0.97 0.20 1ivhA1 VAL 244 HG23 -0.17 -0.02 0.03 -0.04 0.95 0.74 1ivhA1 TYR 245 H -0.22 0.12 -0.50 -0.55 8.29 7.14 1ivhA1 TYR 245 HA -0.02 0.05 0.35 -0.75 4.56 4.18 1ivhA1 TYR 245 HB2 0.01 0.17 0.01 -0.04 3.06 3.20 1ivhA1 TYR 245 HB3 -0.00 0.05 -0.09 -0.04 2.98 2.90 1ivhA1 TYR 245 HD2 -0.00 0.02 0.00 -0.04 7.15 7.12 1ivhA1 TYR 245 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 1ivhA1 VAL 246 H 0.13 0.23 -0.10 -0.55 8.24 7.95 1ivhA1 VAL 246 HA 0.08 0.07 0.39 -0.75 4.13 3.91 1ivhA1 VAL 246 HB 0.07 0.04 0.04 -0.04 2.12 2.23 1ivhA1 VAL 246 HG13 0.04 0.04 0.07 -0.04 0.97 1.08 1ivhA1 VAL 246 HG23 0.23 0.03 -0.09 -0.04 0.95 1.08 1ivhA1 LEU 247 H 0.00 0.31 -0.62 -0.55 8.37 7.51 1ivhA1 LEU 247 HA -0.20 0.06 0.29 -0.75 4.35 3.75 1ivhA1 LEU 247 HB2 -0.79 0.04 0.01 -0.04 1.64 0.86 1ivhA1 LEU 247 HB3 -0.24 0.20 0.15 -0.04 1.64 1.70 1ivhA1 LEU 247 HG -0.26 -0.02 -0.32 -0.04 1.64 1.00 1ivhA1 LEU 247 HD13 -0.83 -0.01 -0.09 -0.04 0.93 -0.03 1ivhA1 LEU 247 HD23 -0.25 -0.02 -0.07 -0.04 0.89 0.51 1ivhA1 MET 248 H -0.05 0.66 0.05 -0.55 8.47 8.58 1ivhA1 MET 248 HA -0.05 0.01 0.42 -0.75 4.52 4.14 1ivhA1 MET 248 HB2 0.06 0.05 0.17 -0.04 2.15 2.39 1ivhA1 MET 248 HB3 0.01 -0.06 0.03 -0.04 2.03 1.97 1ivhA1 MET 248 HG2 -0.08 0.19 0.10 -0.04 2.63 2.80 1ivhA1 MET 248 HG3 -0.02 -0.04 -0.00 -0.04 2.56 2.46 1ivhA1 MET 248 HE3 -0.07 -0.01 -0.02 -0.04 2.10 1.96 1ivhA1 SER 249 H 0.04 0.75 -0.04 -0.55 8.46 8.66 1ivhA1 SER 249 HA -0.01 -0.03 0.33 -0.75 4.49 4.02 1ivhA1 SER 249 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.91 1ivhA1 SER 249 HB3 0.02 -0.01 0.08 -0.04 3.93 3.97 1ivhA1 GLY 250 H 0.01 0.49 -0.39 -0.55 8.43 7.99 1ivhA1 GLY 250 HA2 -0.00 0.00 0.42 -0.51 4.01 3.92 1ivhA1 GLY 250 HA3 0.03 0.17 0.27 -0.51 4.01 3.97 1ivhA1 LEU 251 H -0.03 0.41 -0.47 -0.55 8.37 7.73 1ivhA1 LEU 251 HA -0.03 0.04 0.53 -0.75 4.35 4.14 1ivhA1 LEU 251 HB2 -0.04 0.19 0.22 -0.04 1.64 1.97 1ivhA1 LEU 251 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.49 1ivhA1 LEU 251 HG -0.03 -0.01 -0.01 -0.04 1.64 1.54 1ivhA1 LEU 251 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1ivhA1 LEU 251 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.69 1ivhA1 ASP 252 H -0.05 0.38 -0.14 -0.55 8.40 8.04 1ivhA1 ASP 252 HA -0.07 0.05 0.44 -0.75 4.63 4.29 1ivhA1 ASP 252 HB2 -0.08 0.14 0.10 -0.04 2.71 2.82 1ivhA1 ASP 252 HB3 -0.09 -0.06 -0.02 -0.04 2.70 2.49 1ivhA1 LEU 253 H -0.10 0.36 -0.15 -0.55 8.37 7.94 1ivhA1 LEU 253 HA -0.29 -0.01 0.31 -0.75 4.35 3.61 1ivhA1 LEU 253 HB2 -0.10 0.14 -0.01 -0.04 1.64 1.63 1ivhA1 LEU 253 HB3 -0.32 -0.04 0.02 -0.04 1.64 1.26 1ivhA1 LEU 253 HG -0.09 0.24 0.08 -0.04 1.64 1.83 1ivhA1 LEU 253 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.82 1ivhA1 LEU 253 HD23 -0.26 -0.05 -0.06 -0.04 0.89 0.48 1ivhA1 GLU 254 H -0.06 0.33 -0.56 -0.55 8.60 7.76 1ivhA1 GLU 254 HA -0.05 -0.02 0.36 -0.75 4.29 3.84 1ivhA1 GLU 254 HB2 -0.01 0.14 0.12 -0.04 2.09 2.30 1ivhA1 GLU 254 HB3 -0.02 0.19 0.19 -0.04 1.99 2.31 1ivhA1 GLU 254 HG2 0.01 0.01 -0.27 -0.04 2.34 2.05 1ivhA1 GLU 254 HG3 0.01 -0.07 -0.00 -0.04 2.34 2.24 1ivhA1 ARG 255 H -0.05 0.55 -0.11 -0.55 8.46 8.29 1ivhA1 ARG 255 HA -0.02 0.03 0.42 -0.75 4.34 4.02 1ivhA1 ARG 255 HB2 -0.06 0.01 0.03 -0.04 1.90 1.85 1ivhA1 ARG 255 HB3 -0.04 0.01 -0.02 -0.04 1.80 1.71 1ivhA1 ARG 255 HG2 -0.01 0.09 0.09 -0.04 1.67 1.80 1ivhA1 ARG 255 HG3 -0.03 0.15 0.14 -0.04 1.67 1.88 1ivhA1 ARG 255 HD2 -0.04 -0.11 -0.07 -0.04 3.22 2.97 1ivhA1 ARG 255 HD3 -0.02 -0.08 0.01 -0.04 3.22 3.09 1ivhA1 LEU 256 H -0.10 0.42 -0.29 -0.55 8.37 7.85 1ivhA1 LEU 256 HA -0.09 0.04 0.45 -0.75 4.35 4.00 1ivhA1 LEU 256 HB2 -0.14 -0.01 0.07 -0.04 1.64 1.52 1ivhA1 LEU 256 HB3 -0.20 0.09 0.17 -0.04 1.64 1.66 1ivhA1 LEU 256 HG -0.07 -0.00 -0.28 -0.04 1.64 1.24 1ivhA1 LEU 256 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.75 1ivhA1 LEU 256 HD23 -0.24 -0.02 -0.03 -0.04 0.89 0.55 1ivhA1 VAL 257 H -0.12 0.66 -0.00 -0.55 8.24 8.23 1ivhA1 VAL 257 HA -0.06 0.01 0.37 -0.75 4.13 3.69 1ivhA1 VAL 257 HB -0.16 0.12 0.13 -0.04 2.12 2.18 1ivhA1 VAL 257 HG13 -0.44 -0.02 -0.19 -0.04 0.97 0.28 1ivhA1 VAL 257 HG23 -0.10 -0.00 0.02 -0.04 0.95 0.83 1ivhA1 LEU 258 H -0.05 0.74 -0.11 -0.55 8.37 8.41 1ivhA1 LEU 258 HA 0.01 0.00 0.43 -0.75 4.35 4.04 1ivhA1 LEU 258 HB2 0.04 0.34 0.12 -0.04 1.64 2.10 1ivhA1 LEU 258 HB3 0.16 -0.04 0.02 -0.04 1.64 1.74 1ivhA1 LEU 258 HG 0.20 -0.07 0.02 -0.04 1.64 1.75 1ivhA1 LEU 258 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1ivhA1 LEU 258 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 1ivhA1 ALA 259 H -0.06 0.41 -0.64 -0.55 8.40 7.56 1ivhA1 ALA 259 HA -0.15 0.02 0.35 -0.75 4.34 3.80 1ivhA1 ALA 259 HB3 -0.07 0.07 0.06 -0.04 1.41 1.42 1ivhA1 GLY 260 H -0.05 0.46 -0.52 -0.55 8.43 7.78 1ivhA1 GLY 260 HA2 0.01 0.01 0.36 -0.51 4.01 3.89 1ivhA1 GLY 260 HA3 0.03 0.10 0.26 -0.51 4.01 3.88 1ivhA1 GLY 261 H -0.23 0.62 -0.37 -0.55 8.43 7.91 1ivhA1 GLY 261 HA2 -0.03 0.01 0.41 -0.51 4.01 3.90 1ivhA1 GLY 261 HA3 -0.53 0.09 0.28 -0.51 4.01 3.34 1ivhA1 PRO 262 HA -0.10 -0.01 0.34 -0.51 4.44 4.16 1ivhA1 PRO 262 HB2 -0.13 0.09 -0.04 -0.04 2.28 2.16 1ivhA1 PRO 262 HB3 -0.09 0.08 -0.11 -0.04 2.02 1.87 1ivhA1 PRO 262 HG2 -0.24 0.06 -0.01 -0.04 2.03 1.80 1ivhA1 PRO 262 HG3 -0.33 0.02 0.04 -0.04 2.03 1.72 1ivhA1 PRO 262 HD2 -0.40 0.23 -0.03 -0.04 3.68 3.44 1ivhA1 PRO 262 HD3 -1.43 0.13 0.15 -0.04 3.65 2.45 1ivhA1 LEU 263 H -0.10 0.36 -0.46 -0.55 8.37 7.62 1ivhA1 LEU 263 HA -0.05 0.00 0.37 -0.75 4.35 3.92 1ivhA1 LEU 263 HB2 -0.02 0.06 0.12 -0.04 1.64 1.76 1ivhA1 LEU 263 HB3 0.01 0.01 -0.05 -0.04 1.64 1.57 1ivhA1 LEU 263 HG -0.08 -0.01 -0.01 -0.04 1.64 1.49 1ivhA1 LEU 263 HD13 -0.05 0.02 -0.16 -0.04 0.93 0.70 1ivhA1 LEU 263 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 1ivhA1 GLY 264 H -0.02 0.57 -0.12 -0.55 8.43 8.32 1ivhA1 GLY 264 HA2 0.01 0.01 0.43 -0.51 4.01 3.95 1ivhA1 GLY 264 HA3 0.02 0.14 0.29 -0.51 4.01 3.95 1ivhA1 LEU 265 H -0.02 0.50 -0.18 -0.55 8.37 8.12 1ivhA1 LEU 265 HA -0.09 0.10 0.44 -0.75 4.35 4.04 1ivhA1 LEU 265 HB2 0.01 0.05 0.12 -0.04 1.64 1.77 1ivhA1 LEU 265 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 1ivhA1 LEU 265 HG 0.09 0.10 -0.06 -0.04 1.64 1.73 1ivhA1 LEU 265 HD13 0.20 -0.03 -0.16 -0.04 0.93 0.89 1ivhA1 LEU 265 HD23 0.18 -0.01 0.04 -0.04 0.89 1.05 1ivhA1 MET 266 H -0.05 0.73 -0.02 -0.55 8.47 8.59 1ivhA1 MET 266 HA -0.05 -0.04 0.32 -0.75 4.52 3.99 1ivhA1 MET 266 HB2 -0.04 0.13 0.15 -0.04 2.15 2.35 1ivhA1 MET 266 HB3 -0.02 -0.05 0.02 -0.04 2.03 1.93 1ivhA1 MET 266 HG2 -0.02 -0.06 0.03 -0.04 2.63 2.54 1ivhA1 MET 266 HG3 -0.03 0.18 0.09 -0.04 2.56 2.76 1ivhA1 MET 266 HE3 -0.03 0.01 -0.12 -0.04 2.10 1.91 1ivhA1 GLN 267 H -0.04 0.48 -0.35 -0.55 8.47 8.02 1ivhA1 GLN 267 HA 0.00 -0.03 0.38 -0.75 4.36 3.96 1ivhA1 GLN 267 HB2 -0.00 0.08 0.14 -0.04 2.15 2.33 1ivhA1 GLN 267 HB3 -0.02 0.21 0.21 -0.04 2.02 2.38 1ivhA1 GLN 267 HG2 0.02 -0.03 -0.03 -0.04 2.40 2.32 1ivhA1 GLN 267 HG3 0.01 -0.00 -0.15 -0.04 2.39 2.21 1ivhA1 GLN 267 HE21 0.06 0.03 0.02 -0.04 6.97 7.04 1ivhA1 GLN 267 HE22 0.03 -0.07 0.06 -0.04 7.69 7.67 1ivhA1 ALA 268 H -0.13 0.61 -0.09 -0.55 8.40 8.24 1ivhA1 ALA 268 HA -0.04 -0.01 0.34 -0.75 4.34 3.87 1ivhA1 ALA 268 HB3 -0.42 0.04 0.17 -0.04 1.41 1.16 1ivhA1 VAL 269 H -0.35 0.56 -0.14 -0.55 8.24 7.77 1ivhA1 VAL 269 HA -0.13 0.01 0.47 -0.75 4.13 3.73 1ivhA1 VAL 269 HB -0.10 -0.04 0.09 -0.04 2.12 2.03 1ivhA1 VAL 269 HG13 -0.08 0.11 0.06 -0.04 0.97 1.02 1ivhA1 VAL 269 HG23 0.10 -0.02 -0.09 -0.04 0.95 0.90 1ivhA1 LEU 270 H -0.00 0.56 -0.16 -0.55 8.37 8.23 1ivhA1 LEU 270 HA 0.11 -0.10 0.46 -0.75 4.35 4.07 1ivhA1 LEU 270 HB2 0.05 0.24 0.23 -0.04 1.64 2.12 1ivhA1 LEU 270 HB3 0.08 -0.04 0.06 -0.04 1.64 1.70 1ivhA1 LEU 270 HG 0.07 0.09 0.03 -0.04 1.64 1.79 1ivhA1 LEU 270 HD13 0.16 -0.01 -0.06 -0.04 0.93 0.98 1ivhA1 LEU 270 HD23 0.11 -0.04 -0.00 -0.04 0.89 0.92 1ivhA1 ASP 271 H 0.04 0.57 -0.10 -0.55 8.40 8.36 1ivhA1 ASP 271 HA 0.00 -0.00 0.26 -0.75 4.63 4.14 1ivhA1 ASP 271 HB2 -0.03 0.20 0.09 -0.04 2.71 2.92 1ivhA1 ASP 271 HB3 -0.14 -0.06 0.07 -0.04 2.70 2.52 1ivhA1 HIS 272 H 0.25 0.23 -0.76 -0.55 8.41 7.59 1ivhA1 HIS 272 HA 0.25 0.17 1.01 -0.75 4.63 5.31 1ivhA1 HIS 272 HB2 0.28 0.06 0.12 -0.04 3.26 3.68 1ivhA1 HIS 272 HB3 0.45 -0.09 0.01 -0.04 3.20 3.52 1ivhA1 HIS 272 HD2 0.21 -0.05 0.03 -0.04 6.97 7.12 1ivhA1 HIS 272 HE1 0.24 0.01 -0.02 -0.04 7.75 7.94 1ivhA1 THR 273 H 0.32 0.64 0.23 -0.55 8.28 8.93 1ivhA1 THR 273 HA 0.31 0.02 0.44 -0.75 4.39 4.41 1ivhA1 THR 273 HB 0.17 -0.03 0.15 -0.04 4.32 4.57 1ivhA1 THR 273 HG23 0.15 -0.02 -0.04 -0.04 1.22 1.27 1ivhA1 ILE 274 H 0.14 0.45 0.10 -0.55 8.25 8.39 1ivhA1 ILE 274 HA 0.09 -0.04 0.29 -0.75 4.18 3.76 1ivhA1 ILE 274 HB 0.09 0.19 0.09 -0.04 1.89 2.21 1ivhA1 ILE 274 HG12 0.08 -0.06 0.05 -0.04 1.49 1.52 1ivhA1 ILE 274 HG13 0.09 -0.05 0.13 -0.04 1.21 1.35 1ivhA1 ILE 274 HG23 0.12 -0.01 -0.10 -0.04 0.93 0.89 1ivhA1 ILE 274 HD13 0.03 0.00 0.01 -0.04 0.88 0.89 1ivhA1 PRO 275 HA 0.13 0.05 0.40 -0.51 4.44 4.51 1ivhA1 PRO 275 HB2 0.13 0.07 -0.01 -0.04 2.28 2.42 1ivhA1 PRO 275 HB3 0.08 -0.02 0.04 -0.04 2.02 2.07 1ivhA1 PRO 275 HG2 0.05 0.26 0.04 -0.04 2.03 2.33 1ivhA1 PRO 275 HG3 0.06 -0.03 -0.01 -0.04 2.03 2.00 1ivhA1 PRO 275 HD2 0.14 0.13 -0.61 -0.04 3.68 3.31 1ivhA1 PRO 275 HD3 0.09 0.11 -0.06 -0.04 3.65 3.75 1ivhA1 TYR 276 H 0.16 0.49 -0.24 -0.55 8.29 8.15 1ivhA1 TYR 276 HA -0.08 -0.01 0.46 -0.75 4.56 4.18 1ivhA1 TYR 276 HB2 -0.20 0.10 0.16 -0.04 3.06 3.08 1ivhA1 TYR 276 HB3 -0.49 0.10 0.19 -0.04 2.98 2.75 1ivhA1 TYR 276 HD2 -0.38 0.05 -0.05 -0.04 7.15 6.74 1ivhA1 TYR 276 HE2 -0.17 0.06 0.08 -0.04 6.85 6.77 1ivhA1 LEU 277 H -0.07 0.74 -0.03 -0.55 8.37 8.46 1ivhA1 LEU 277 HA -0.29 -0.01 0.42 -0.75 4.35 3.72 1ivhA1 LEU 277 HB2 -0.20 0.23 0.10 -0.04 1.64 1.73 1ivhA1 LEU 277 HB3 -0.51 -0.08 -0.02 -0.04 1.64 0.98 1ivhA1 LEU 277 HG -0.11 -0.10 -0.05 -0.04 1.64 1.35 1ivhA1 LEU 277 HD13 -0.02 0.02 0.01 -0.04 0.93 0.89 1ivhA1 LEU 277 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.76 1ivhA1 HIS 278 H -0.12 0.39 -0.69 -0.55 8.41 7.44 1ivhA1 HIS 278 HA -0.18 0.04 0.86 -0.75 4.63 4.59 1ivhA1 HIS 278 HB2 -0.05 0.12 0.10 -0.04 3.26 3.40 1ivhA1 HIS 278 HB3 -0.06 -0.06 0.18 -0.04 3.20 3.21 1ivhA1 HIS 278 HD2 -0.08 -0.04 -0.06 -0.04 6.97 6.73 1ivhA1 HIS 278 HE1 -0.00 -0.05 -0.02 -0.04 7.75 7.63 1ivhA1 VAL 279 H -0.25 0.28 -0.23 -0.55 8.24 7.48 1ivhA1 VAL 279 HA -0.07 0.11 0.79 -0.75 4.13 4.21 1ivhA1 VAL 279 HB -0.19 0.03 0.22 -0.04 2.12 2.13 1ivhA1 VAL 279 HG13 -0.04 -0.04 -0.04 -0.04 0.97 0.81 1ivhA1 VAL 279 HG23 0.01 0.07 -0.10 -0.04 0.95 0.89 1ivhA1 ARG 280 H -0.52 0.58 0.30 -0.55 8.46 8.27 1ivhA1 ARG 280 HA -0.23 0.02 0.50 -0.75 4.34 3.87 1ivhA1 ARG 280 HB2 -1.08 0.03 0.16 -0.04 1.90 0.97 1ivhA1 ARG 280 HB3 -0.63 0.01 0.19 -0.04 1.80 1.33 1ivhA1 ARG 280 HG2 -0.17 0.04 -0.02 -0.04 1.67 1.48 1ivhA1 ARG 280 HG3 -0.15 -0.05 -0.27 -0.04 1.67 1.16 1ivhA1 ARG 280 HD2 -0.10 -0.03 0.12 -0.04 3.22 3.16 1ivhA1 ARG 280 HD3 -0.06 0.01 0.06 -0.04 3.22 3.19 1ivhA1 GLU 281 H -0.09 0.19 0.24 -0.55 8.60 8.39 1ivhA1 GLU 281 HA -0.03 0.19 0.93 -0.75 4.29 4.63 1ivhA1 GLU 281 HB2 -0.04 -0.01 -0.00 -0.04 2.09 2.00 1ivhA1 GLU 281 HB3 -0.01 -0.09 -0.29 -0.04 1.99 1.57 1ivhA1 GLU 281 HG2 -0.06 -0.11 -0.41 -0.04 2.34 1.72 1ivhA1 GLU 281 HG3 -0.08 0.19 -0.55 -0.04 2.34 1.86 1ivhA1 ALA 282 H 0.15 0.80 0.26 -0.55 8.40 9.06 1ivhA1 ALA 282 HA -0.09 0.10 0.82 -0.75 4.34 4.41 1ivhA1 ALA 282 HB3 0.00 0.02 -0.00 -0.04 1.41 1.39 1ivhA1 PHE 283 H -0.29 0.17 0.15 -0.55 8.34 7.82 1ivhA1 PHE 283 HA 0.06 0.04 0.35 -0.75 4.62 4.32 1ivhA1 PHE 283 HB2 0.39 0.19 -0.05 -0.04 3.15 3.64 1ivhA1 PHE 283 HB3 0.15 0.02 0.20 -0.04 3.06 3.39 1ivhA1 PHE 283 HD2 -0.04 0.03 -0.12 -0.04 7.28 7.11 1ivhA1 PHE 283 HE2 -0.10 0.01 -0.00 -0.04 7.38 7.25 1ivhA1 PHE 283 HZ -0.07 0.01 0.01 -0.04 7.32 7.23 1ivhA1 GLY 284 H 0.07 0.01 -0.35 -0.55 8.43 7.62 1ivhA1 GLY 284 HA2 0.04 -0.01 0.22 -0.51 4.01 3.75 1ivhA1 GLY 284 HA3 0.08 0.14 0.49 -0.51 4.01 4.22 1ivhA1 GLN 285 H 0.13 0.40 -0.26 -0.55 8.47 8.20 1ivhA1 GLN 285 HA 0.00 0.10 0.57 -0.75 4.36 4.28 1ivhA1 GLN 285 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.12 1ivhA1 GLN 285 HB3 -0.01 0.10 -0.17 -0.04 2.02 1.90 1ivhA1 GLN 285 HG2 -0.04 0.06 -0.24 -0.04 2.40 2.14 1ivhA1 GLN 285 HG3 -0.34 0.02 -0.26 -0.04 2.39 1.78 1ivhA1 GLN 285 HE21 -0.31 -0.03 -0.05 -0.04 6.97 6.53 1ivhA1 GLN 285 HE22 -0.19 0.04 -0.06 -0.04 7.69 7.44 1ivhA1 LYS 286 H -0.15 0.14 0.10 -0.55 8.42 7.96 1ivhA1 LYS 286 HA -0.14 0.25 0.42 -0.75 4.32 4.09 1ivhA1 LYS 286 HB2 -0.90 -0.08 0.13 -0.04 1.87 0.98 1ivhA1 LYS 286 HB3 -0.33 0.20 0.17 -0.04 1.79 1.78 1ivhA1 LYS 286 HG2 -0.13 0.11 -0.20 -0.04 1.46 1.20 1ivhA1 LYS 286 HG3 -0.15 -0.10 0.05 -0.04 1.46 1.23 1ivhA1 LYS 286 HD2 -0.22 -0.06 0.02 -0.04 1.69 1.39 1ivhA1 LYS 286 HD3 -0.07 0.02 0.04 -0.04 1.68 1.63 1ivhA1 LYS 286 HE2 -0.02 0.13 -0.03 -0.04 2.99 3.03 1ivhA1 LYS 286 HE3 0.02 -0.07 0.00 -0.04 2.99 2.90 1ivhA1 ILE 287 H -0.07 0.62 0.43 -0.55 8.25 8.69 1ivhA1 ILE 287 HA 0.53 0.01 0.44 -0.75 4.18 4.41 1ivhA1 ILE 287 HB 0.05 -0.06 0.11 -0.04 1.89 1.94 1ivhA1 ILE 287 HG12 -0.19 0.24 0.29 -0.04 1.49 1.78 1ivhA1 ILE 287 HG13 -0.13 -0.02 0.06 -0.04 1.21 1.07 1ivhA1 ILE 287 HG23 0.03 -0.00 -0.01 -0.04 0.93 0.90 1ivhA1 ILE 287 HD13 -0.17 -0.01 0.01 -0.04 0.88 0.67 1ivhA1 GLY 288 H -0.24 0.57 -0.22 -0.55 8.43 7.99 1ivhA1 GLY 288 HA2 -0.09 -0.02 0.33 -0.51 4.01 3.73 1ivhA1 GLY 288 HA3 -0.41 0.07 0.19 -0.51 4.01 3.36 1ivhA1 HIS 289 H -0.10 0.61 -0.49 -0.55 8.41 7.89 1ivhA1 HIS 289 HA -0.04 0.14 0.72 -0.75 4.63 4.69 1ivhA1 HIS 289 HB2 -0.28 0.15 -0.01 -0.04 3.26 3.09 1ivhA1 HIS 289 HB3 -0.19 -0.07 0.10 -0.04 3.20 3.00 1ivhA1 HIS 289 HD2 -0.09 -0.04 0.03 -0.04 6.97 6.83 1ivhA1 HIS 289 HE1 0.07 0.02 -0.04 -0.04 7.75 7.76 1ivhA1 PHE 290 H 0.18 0.42 -0.13 -0.55 8.34 8.25 1ivhA1 PHE 290 HA 0.02 0.13 0.74 -0.75 4.62 4.76 1ivhA1 PHE 290 HB2 -0.00 0.10 0.17 -0.04 3.15 3.38 1ivhA1 PHE 290 HB3 -0.01 -0.14 0.09 -0.04 3.06 2.96 1ivhA1 PHE 290 HD2 -0.03 0.06 0.13 -0.04 7.28 7.40 1ivhA1 PHE 290 HE2 -0.03 0.03 -0.04 -0.04 7.38 7.30 1ivhA1 PHE 290 HZ 0.18 0.12 -0.07 -0.04 7.32 7.51 1ivhA1 GLN 291 H 0.13 0.19 0.15 -0.55 8.47 8.39 1ivhA1 GLN 291 HA 0.06 0.13 0.36 -0.75 4.36 4.16 1ivhA1 GLN 291 HB2 0.05 -0.05 0.15 -0.04 2.15 2.26 1ivhA1 GLN 291 HB3 0.04 0.03 0.02 -0.04 2.02 2.07 1ivhA1 GLN 291 HG2 0.03 0.06 0.06 -0.04 2.40 2.51 1ivhA1 GLN 291 HG3 0.04 0.01 0.12 -0.04 2.39 2.52 1ivhA1 GLN 291 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 1ivhA1 GLN 291 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 1ivhA1 LEU 292 H 0.08 0.12 -0.07 -0.55 8.37 7.96 1ivhA1 LEU 292 HA 0.03 0.07 0.34 -0.75 4.35 4.04 1ivhA1 LEU 292 HB2 0.02 -0.03 0.09 -0.04 1.64 1.68 1ivhA1 LEU 292 HB3 0.01 0.08 -0.06 -0.04 1.64 1.64 1ivhA1 LEU 292 HG 0.00 0.04 0.02 -0.04 1.64 1.67 1ivhA1 LEU 292 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 1ivhA1 LEU 292 HD23 -0.03 0.01 0.02 -0.04 0.89 0.86 1ivhA1 MET 293 H 0.11 0.15 -0.39 -0.55 8.47 7.79 1ivhA1 MET 293 HA 0.04 0.05 0.54 -0.75 4.52 4.40 1ivhA1 MET 293 HB2 0.12 0.19 0.14 -0.04 2.15 2.56 1ivhA1 MET 293 HB3 0.03 -0.03 -0.01 -0.04 2.03 1.98 1ivhA1 MET 293 HG2 0.05 -0.14 0.00 -0.04 2.63 2.50 1ivhA1 MET 293 HG3 0.06 0.09 -0.02 -0.04 2.56 2.65 1ivhA1 MET 293 HE3 0.01 -0.03 -0.19 -0.04 2.10 1.85 1ivhA1 GLN 294 H 0.07 0.47 -0.09 -0.55 8.47 8.37 1ivhA1 GLN 294 HA 0.06 0.07 0.50 -0.75 4.36 4.23 1ivhA1 GLN 294 HB2 0.05 0.03 0.15 -0.04 2.15 2.35 1ivhA1 GLN 294 HB3 0.05 -0.07 0.04 -0.04 2.02 1.99 1ivhA1 GLN 294 HG2 0.08 0.09 0.05 -0.04 2.40 2.59 1ivhA1 GLN 294 HG3 0.08 0.23 -0.19 -0.04 2.39 2.47 1ivhA1 GLN 294 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 1ivhA1 GLN 294 HE22 0.06 0.07 0.01 -0.04 7.69 7.79 1ivhA1 GLY 295 H 0.05 0.63 -0.15 -0.55 8.43 8.41 1ivhA1 GLY 295 HA2 0.04 0.01 0.40 -0.51 4.01 3.95 1ivhA1 GLY 295 HA3 0.04 0.05 0.25 -0.51 4.01 3.84 1ivhA1 LYS 296 H 0.05 0.36 -0.24 -0.55 8.42 8.03 1ivhA1 LYS 296 HA 0.05 -0.01 0.41 -0.75 4.32 4.02 1ivhA1 LYS 296 HB2 0.05 0.22 0.22 -0.04 1.87 2.31 1ivhA1 LYS 296 HB3 0.06 -0.04 -0.01 -0.04 1.79 1.75 1ivhA1 LYS 296 HG2 0.04 0.22 0.13 -0.04 1.46 1.81 1ivhA1 LYS 296 HG3 0.04 -0.02 0.02 -0.04 1.46 1.46 1ivhA1 LYS 296 HD2 0.05 -0.01 0.03 -0.04 1.69 1.72 1ivhA1 LYS 296 HD3 0.04 -0.05 0.04 -0.04 1.68 1.67 1ivhA1 LYS 296 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1ivhA1 LYS 296 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1ivhA1 MET 297 H 0.05 0.54 -0.13 -0.55 8.47 8.39 1ivhA1 MET 297 HA 0.08 -0.01 0.37 -0.75 4.52 4.19 1ivhA1 MET 297 HB2 0.05 0.14 0.18 -0.04 2.15 2.48 1ivhA1 MET 297 HB3 0.04 -0.04 0.03 -0.04 2.03 2.02 1ivhA1 MET 297 HG2 0.05 -0.08 0.04 -0.04 2.63 2.60 1ivhA1 MET 297 HG3 0.04 0.29 0.14 -0.04 2.56 2.99 1ivhA1 MET 297 HE3 0.07 0.00 -0.01 -0.04 2.10 2.13 1ivhA1 ALA 298 H 0.07 0.54 -0.17 -0.55 8.40 8.29 1ivhA1 ALA 298 HA 0.14 -0.02 0.34 -0.75 4.34 4.05 1ivhA1 ALA 298 HB3 0.06 0.05 0.10 -0.04 1.41 1.58 1ivhA1 ASP 299 H 0.07 0.60 -0.16 -0.55 8.40 8.36 1ivhA1 ASP 299 HA 0.05 -0.01 0.54 -0.75 4.63 4.46 1ivhA1 ASP 299 HB2 0.05 0.12 0.18 -0.04 2.71 3.02 1ivhA1 ASP 299 HB3 0.03 -0.06 0.01 -0.04 2.70 2.63 1ivhA1 MET 300 H 0.08 0.69 0.04 -0.55 8.47 8.73 1ivhA1 MET 300 HA 0.04 -0.02 0.43 -0.75 4.52 4.22 1ivhA1 MET 300 HB2 0.10 0.10 0.18 -0.04 2.15 2.49 1ivhA1 MET 300 HB3 0.07 -0.04 0.06 -0.04 2.03 2.08 1ivhA1 MET 300 HG2 0.06 -0.07 0.09 -0.04 2.63 2.66 1ivhA1 MET 300 HG3 0.06 0.17 0.10 -0.04 2.56 2.85 1ivhA1 MET 300 HE3 0.09 0.00 -0.08 -0.04 2.10 2.07 1ivhA1 TYR 301 H 0.19 0.76 -0.09 -0.55 8.29 8.60 1ivhA1 TYR 301 HA 0.02 -0.00 0.32 -0.75 4.56 4.15 1ivhA1 TYR 301 HB2 0.03 0.05 0.08 -0.04 3.06 3.18 1ivhA1 TYR 301 HB3 0.03 0.09 0.10 -0.04 2.98 3.15 1ivhA1 TYR 301 HD2 0.02 0.02 -0.03 -0.04 7.15 7.12 1ivhA1 TYR 301 HE2 0.01 0.00 -0.02 -0.04 6.85 6.81 1ivhA1 THR 302 H 0.07 0.62 -0.07 -0.55 8.28 8.35 1ivhA1 THR 302 HA -0.20 0.02 0.58 -0.75 4.39 4.05 1ivhA1 THR 302 HB -0.01 -0.07 -0.00 -0.04 4.32 4.20 1ivhA1 THR 302 HG23 0.04 -0.00 0.05 -0.04 1.22 1.27 1ivhA1 ARG 303 H -0.01 0.58 -0.13 -0.55 8.46 8.36 1ivhA1 ARG 303 HA 0.01 0.00 0.50 -0.75 4.34 4.10 1ivhA1 ARG 303 HB2 -0.01 0.16 0.18 -0.04 1.90 2.20 1ivhA1 ARG 303 HB3 -0.03 -0.08 0.05 -0.04 1.80 1.70 1ivhA1 ARG 303 HG2 -0.01 -0.07 0.04 -0.04 1.67 1.59 1ivhA1 ARG 303 HG3 0.01 0.14 0.11 -0.04 1.67 1.88 1ivhA1 ARG 303 HD2 -0.04 -0.05 0.02 -0.04 3.22 3.11 1ivhA1 ARG 303 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.10 1ivhA1 LEU 304 H -0.05 0.55 -0.12 -0.55 8.37 8.21 1ivhA1 LEU 304 HA -0.04 0.00 0.38 -0.75 4.35 3.93 1ivhA1 LEU 304 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 1ivhA1 LEU 304 HB3 -0.05 0.13 0.14 -0.04 1.64 1.82 1ivhA1 LEU 304 HG 0.00 0.03 -0.17 -0.04 1.64 1.46 1ivhA1 LEU 304 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.73 1ivhA1 LEU 304 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.80 1ivhA1 MET 305 H -0.21 0.44 -0.23 -0.55 8.47 7.92 1ivhA1 MET 305 HA -0.18 0.02 0.46 -0.75 4.52 4.07 1ivhA1 MET 305 HB2 -0.52 0.36 0.25 -0.04 2.15 2.20 1ivhA1 MET 305 HB3 -0.23 0.00 0.02 -0.04 2.03 1.78 1ivhA1 MET 305 HG2 -0.40 -0.01 0.01 -0.04 2.63 2.19 1ivhA1 MET 305 HG3 -0.17 -0.05 0.03 -0.04 2.56 2.32 1ivhA1 MET 305 HE3 -0.04 -0.02 0.01 -0.04 2.10 2.01 1ivhA1 ALA 306 H -0.07 0.66 -0.09 -0.55 8.40 8.35 1ivhA1 ALA 306 HA -0.03 0.02 0.50 -0.75 4.34 4.07 1ivhA1 ALA 306 HB3 0.04 0.01 0.11 -0.04 1.41 1.54 1ivhA1 CYS 307 H 0.04 0.60 -0.10 -0.55 8.50 8.50 1ivhA1 CYS 307 HA 0.23 -0.00 0.43 -0.75 4.58 4.48 1ivhA1 CYS 307 HB2 0.01 0.13 0.13 -0.04 2.97 3.20 1ivhA1 CYS 307 HB3 0.04 -0.06 0.02 -0.04 2.97 2.94 1ivhA1 ARG 308 H -0.10 0.50 -0.26 -0.55 8.46 8.05 1ivhA1 ARG 308 HA -0.33 -0.01 0.39 -0.75 4.34 3.64 1ivhA1 ARG 308 HB2 -0.21 0.23 0.18 -0.04 1.90 2.06 1ivhA1 ARG 308 HB3 -0.25 0.08 0.14 -0.04 1.80 1.73 1ivhA1 ARG 308 HG2 -0.50 -0.03 -0.06 -0.04 1.67 1.04 1ivhA1 ARG 308 HG3 -1.45 -0.09 0.02 -0.04 1.67 0.11 1ivhA1 ARG 308 HD2 -0.13 -0.05 -0.05 -0.04 3.22 2.96 1ivhA1 ARG 308 HD3 -0.20 -0.01 -0.00 -0.04 3.22 2.96 1ivhA1 GLN 309 H -0.11 0.49 -0.19 -0.55 8.47 8.12 1ivhA1 GLN 309 HA -0.04 0.02 0.40 -0.75 4.36 3.99 1ivhA1 GLN 309 HB2 -0.02 0.08 0.10 -0.04 2.15 2.27 1ivhA1 GLN 309 HB3 0.00 -0.04 0.06 -0.04 2.02 2.00 1ivhA1 GLN 309 HG2 -0.07 0.53 0.20 -0.04 2.40 3.01 1ivhA1 GLN 309 HG3 -0.03 -0.05 0.02 -0.04 2.39 2.28 1ivhA1 GLN 309 HE21 -0.07 -0.10 -0.07 -0.04 6.97 6.68 1ivhA1 GLN 309 HE22 -0.10 0.12 0.05 -0.04 7.69 7.72 1ivhA1 TYR 310 H 0.11 0.53 -0.18 -0.55 8.29 8.20 1ivhA1 TYR 310 HA -0.02 -0.01 0.40 -0.75 4.56 4.17 1ivhA1 TYR 310 HB2 -0.06 0.13 0.14 -0.04 3.06 3.22 1ivhA1 TYR 310 HB3 -0.01 0.09 0.21 -0.04 2.98 3.22 1ivhA1 TYR 310 HD2 -0.06 -0.02 0.06 -0.04 7.15 7.09 1ivhA1 TYR 310 HE2 -0.09 0.00 -0.06 -0.04 6.85 6.66 1ivhA1 VAL 311 H 0.05 0.71 -0.04 -0.55 8.24 8.40 1ivhA1 VAL 311 HA -0.08 -0.01 0.47 -0.75 4.13 3.76 1ivhA1 VAL 311 HB 0.03 0.10 0.14 -0.04 2.12 2.36 1ivhA1 VAL 311 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.86 1ivhA1 VAL 311 HG23 -0.08 0.01 0.03 -0.04 0.95 0.86 1ivhA1 TYR 312 H 0.17 0.73 -0.02 -0.55 8.29 8.62 1ivhA1 TYR 312 HA 0.03 -0.07 0.28 -0.75 4.56 4.05 1ivhA1 TYR 312 HB2 0.03 0.12 0.17 -0.04 3.06 3.34 1ivhA1 TYR 312 HB3 0.03 -0.01 -0.03 -0.04 2.98 2.93 1ivhA1 TYR 312 HD2 0.02 -0.05 -0.06 -0.04 7.15 7.02 1ivhA1 TYR 312 HE2 0.02 -0.04 -0.09 -0.04 6.85 6.70 1ivhA1 ASN 313 H 0.17 0.62 -0.17 -0.55 8.53 8.61 1ivhA1 ASN 313 HA 0.10 0.02 0.53 -0.75 4.76 4.66 1ivhA1 ASN 313 HB2 0.12 0.15 0.17 -0.04 2.88 3.28 1ivhA1 ASN 313 HB3 0.08 -0.07 0.03 -0.04 2.79 2.79 1ivhA1 ASN 313 HD21 0.04 -0.02 0.01 -0.04 7.03 7.01 1ivhA1 ASN 313 HD22 0.05 -0.04 0.00 -0.04 7.74 7.71 1ivhA1 VAL 314 H 0.11 0.52 -0.07 -0.55 8.24 8.26 1ivhA1 VAL 314 HA 0.09 0.00 0.37 -0.75 4.13 3.84 1ivhA1 VAL 314 HB -0.01 0.13 0.19 -0.04 2.12 2.39 1ivhA1 VAL 314 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1ivhA1 VAL 314 HG23 0.09 0.06 0.11 -0.04 0.95 1.17 1ivhA1 ALA 315 H 0.08 0.62 -0.25 -0.55 8.40 8.30 1ivhA1 ALA 315 HA 0.06 -0.01 0.42 -0.75 4.34 4.06 1ivhA1 ALA 315 HB3 0.07 0.01 -0.07 -0.04 1.41 1.38 1ivhA1 LYS 316 H 0.07 0.64 -0.05 -0.55 8.42 8.53 1ivhA1 LYS 316 HA 0.04 -0.10 0.41 -0.75 4.32 3.92 1ivhA1 LYS 316 HB2 0.06 0.16 0.25 -0.04 1.87 2.30 1ivhA1 LYS 316 HB3 0.04 -0.04 0.04 -0.04 1.79 1.78 1ivhA1 LYS 316 HG2 0.01 -0.16 0.06 -0.04 1.46 1.33 1ivhA1 LYS 316 HG3 0.05 0.33 0.09 -0.04 1.46 1.89 1ivhA1 LYS 316 HD2 0.04 0.00 0.02 -0.04 1.69 1.72 1ivhA1 LYS 316 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 1ivhA1 LYS 316 HE2 0.03 0.08 0.04 -0.04 2.99 3.10 1ivhA1 LYS 316 HE3 0.01 -0.11 -0.06 -0.04 2.99 2.79 1ivhA1 ALA 317 H 0.08 0.65 -0.15 -0.55 8.40 8.43 1ivhA1 ALA 317 HA 0.07 -0.00 0.40 -0.75 4.34 4.06 1ivhA1 ALA 317 HB3 0.12 0.04 0.12 -0.04 1.41 1.64 1ivhA1 CYS 318 H 0.09 0.44 -0.19 -0.55 8.50 8.28 1ivhA1 CYS 318 HA 0.06 0.04 0.16 -0.75 4.58 4.09 1ivhA1 CYS 318 HB2 0.12 0.11 0.23 -0.04 2.97 3.39 1ivhA1 CYS 318 HB3 0.10 -0.09 -0.02 -0.04 2.97 2.92 1ivhA1 ASP 319 H 0.12 0.56 -0.12 -0.55 8.40 8.42 1ivhA1 ASP 319 HA 0.09 -0.01 0.37 -0.75 4.63 4.33 1ivhA1 ASP 319 HB2 0.04 0.24 0.12 -0.04 2.71 3.07 1ivhA1 ASP 319 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 1ivhA1 GLU 320 H 0.07 0.27 -0.67 -0.55 8.60 7.73 1ivhA1 GLU 320 HA 0.04 0.08 0.69 -0.75 4.29 4.34 1ivhA1 GLU 320 HB2 0.07 0.16 0.19 -0.04 2.09 2.47 1ivhA1 GLU 320 HB3 0.04 -0.06 0.11 -0.04 1.99 2.04 1ivhA1 GLU 320 HG2 0.04 0.16 -0.01 -0.04 2.34 2.48 1ivhA1 GLU 320 HG3 0.03 -0.07 0.00 -0.04 2.34 2.26 1ivhA1 GLY 321 H 0.08 0.50 -0.28 -0.55 8.43 8.19 1ivhA1 GLY 321 HA2 0.05 -0.00 0.29 -0.51 4.01 3.84 1ivhA1 GLY 321 HA3 0.05 0.14 0.84 -0.51 4.01 4.53 1ivhA1 HIS 322 H 0.13 0.58 0.09 -0.55 8.41 8.66 1ivhA1 HIS 322 HA 0.01 0.20 1.07 -0.75 4.63 5.15 1ivhA1 HIS 322 HB2 0.01 0.02 -0.09 -0.04 3.26 3.17 1ivhA1 HIS 322 HB3 0.02 0.00 0.06 -0.04 3.20 3.24 1ivhA1 HIS 322 HD2 0.01 -0.05 -0.16 -0.04 6.97 6.73 1ivhA1 HIS 322 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.62 1ivhA1 CYS 323 H -0.24 0.34 0.14 -0.55 8.50 8.19 1ivhA1 CYS 323 HA -0.15 0.15 0.84 -0.75 4.58 4.68 1ivhA1 CYS 323 HB2 -0.10 0.03 -0.01 -0.04 2.97 2.85 1ivhA1 CYS 323 HB3 -0.12 -0.05 -0.02 -0.04 2.97 2.75 1ivhA1 THR 324 H -0.13 0.25 0.17 -0.55 8.28 8.02 1ivhA1 THR 324 HA -0.13 0.24 0.75 -0.75 4.39 4.50 1ivhA1 THR 324 HB -0.09 -0.11 0.08 -0.04 4.32 4.15 1ivhA1 THR 324 HG23 -0.19 0.06 -0.14 -0.04 1.22 0.90 1ivhA1 ALA 325 H -0.08 0.26 0.15 -0.55 8.40 8.19 1ivhA1 ALA 325 HA -0.06 0.10 0.50 -0.75 4.34 4.12 1ivhA1 ALA 325 HB3 -0.05 0.05 0.10 -0.04 1.41 1.47 1ivhA1 LYS 326 H -0.09 0.14 -0.04 -0.55 8.42 7.88 1ivhA1 LYS 326 HA -0.05 0.11 0.29 -0.75 4.32 3.91 1ivhA1 LYS 326 HB2 -0.13 0.03 0.10 -0.04 1.87 1.82 1ivhA1 LYS 326 HB3 -0.16 0.09 0.13 -0.04 1.79 1.81 1ivhA1 LYS 326 HG2 -0.15 -0.04 0.04 -0.04 1.46 1.27 1ivhA1 LYS 326 HG3 -0.09 0.01 -0.14 -0.04 1.46 1.19 1ivhA1 LYS 326 HD2 -0.34 0.01 -0.05 -0.04 1.69 1.27 1ivhA1 LYS 326 HD3 -0.61 0.04 0.02 -0.04 1.68 1.08 1ivhA1 LYS 326 HE2 -0.21 0.01 -0.04 -0.04 2.99 2.71 1ivhA1 LYS 326 HE3 -0.12 -0.00 -0.06 -0.04 2.99 2.77 1ivhA1 ASP 327 H -0.05 0.06 -0.38 -0.55 8.40 7.48 1ivhA1 ASP 327 HA 0.03 0.13 0.56 -0.75 4.63 4.60 1ivhA1 ASP 327 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.70 1ivhA1 ASP 327 HB3 0.04 0.07 0.03 -0.04 2.70 2.79 1ivhA1 CYS 328 H -0.06 0.43 -0.08 -0.55 8.50 8.24 1ivhA1 CYS 328 HA -0.09 0.07 0.47 -0.75 4.58 4.27 1ivhA1 CYS 328 HB2 -0.07 0.03 0.21 -0.04 2.97 3.10 1ivhA1 CYS 328 HB3 -0.09 0.14 0.08 -0.04 2.97 3.06 1ivhA1 ALA 329 H -0.05 0.56 -0.06 -0.55 8.40 8.30 1ivhA1 ALA 329 HA -0.03 0.09 0.46 -0.75 4.34 4.11 1ivhA1 ALA 329 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.44 1ivhA1 GLY 330 H -0.02 0.34 -0.38 -0.55 8.43 7.83 1ivhA1 GLY 330 HA2 0.07 -0.02 0.33 -0.51 4.01 3.89 1ivhA1 GLY 330 HA3 0.07 0.09 0.31 -0.51 4.01 3.96 1ivhA1 VAL 331 H -0.23 0.48 -0.18 -0.55 8.24 7.76 1ivhA1 VAL 331 HA -0.88 0.01 0.41 -0.75 4.13 2.92 1ivhA1 VAL 331 HB -0.33 -0.05 0.02 -0.04 2.12 1.72 1ivhA1 VAL 331 HG13 -0.80 0.02 -0.02 -0.04 0.97 0.13 1ivhA1 VAL 331 HG23 -0.16 0.04 0.12 -0.04 0.95 0.91 1ivhA1 ILE 332 H -0.09 0.39 -0.19 -0.55 8.25 7.81 1ivhA1 ILE 332 HA -0.06 0.00 0.51 -0.75 4.18 3.88 1ivhA1 ILE 332 HB -0.05 0.27 0.15 -0.04 1.89 2.21 1ivhA1 ILE 332 HG12 0.03 0.06 -0.05 -0.04 1.49 1.48 1ivhA1 ILE 332 HG13 -0.05 -0.12 0.04 -0.04 1.21 1.05 1ivhA1 ILE 332 HG23 -0.01 0.03 0.05 -0.04 0.93 0.95 1ivhA1 ILE 332 HD13 0.07 0.01 -0.06 -0.04 0.88 0.85 1ivhA1 LEU 333 H 0.01 0.58 -0.14 -0.55 8.37 8.27 1ivhA1 LEU 333 HA 0.04 0.02 0.36 -0.75 4.35 4.01 1ivhA1 LEU 333 HB2 0.04 0.01 0.07 -0.04 1.64 1.72 1ivhA1 LEU 333 HB3 0.09 0.09 0.16 -0.04 1.64 1.94 1ivhA1 LEU 333 HG 0.12 0.00 -0.23 -0.04 1.64 1.49 1ivhA1 LEU 333 HD13 0.04 -0.02 0.06 -0.04 0.93 0.98 1ivhA1 LEU 333 HD23 0.08 -0.03 -0.11 -0.04 0.89 0.80 1ivhA1 TYR 334 H 0.20 0.53 -0.15 -0.55 8.29 8.31 1ivhA1 TYR 334 HA 0.06 -0.01 0.40 -0.75 4.56 4.25 1ivhA1 TYR 334 HB2 0.21 0.13 0.15 -0.04 3.06 3.51 1ivhA1 TYR 334 HB3 0.15 0.05 0.13 -0.04 2.98 3.27 1ivhA1 TYR 334 HD2 0.12 -0.00 -0.05 -0.04 7.15 7.18 1ivhA1 TYR 334 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 1ivhA1 SER 335 H 0.10 0.64 0.01 -0.55 8.46 8.67 1ivhA1 SER 335 HA 0.01 -0.04 0.36 -0.75 4.49 4.07 1ivhA1 SER 335 HB2 -0.05 0.04 0.18 -0.04 3.95 4.08 1ivhA1 SER 335 HB3 -0.05 -0.08 0.05 -0.04 3.93 3.81 1ivhA1 ALA 336 H -0.00 0.80 -0.12 -0.55 8.40 8.52 1ivhA1 ALA 336 HA 0.01 -0.06 0.34 -0.75 4.34 3.88 1ivhA1 ALA 336 HB3 0.05 0.01 -0.04 -0.04 1.41 1.39 1ivhA1 GLU 337 H -0.03 0.50 -0.13 -0.55 8.60 8.39 1ivhA1 GLU 337 HA -0.02 -0.01 0.41 -0.75 4.29 3.92 1ivhA1 GLU 337 HB2 -0.10 0.12 0.14 -0.04 2.09 2.21 1ivhA1 GLU 337 HB3 -0.06 -0.08 0.08 -0.04 1.99 1.89 1ivhA1 GLU 337 HG2 -0.01 -0.08 0.05 -0.04 2.34 2.26 1ivhA1 GLU 337 HG3 -0.00 0.33 0.16 -0.04 2.34 2.78 1ivhA1 CYS 338 H -0.12 0.52 -0.18 -0.55 8.50 8.17 1ivhA1 CYS 338 HA -0.10 -0.01 0.45 -0.75 4.58 4.17 1ivhA1 CYS 338 HB2 -0.09 0.13 0.16 -0.04 2.97 3.12 1ivhA1 CYS 338 HB3 -0.07 -0.08 -0.01 -0.04 2.97 2.77 1ivhA1 ALA 339 H -0.04 0.75 -0.02 -0.55 8.40 8.55 1ivhA1 ALA 339 HA -0.01 -0.03 0.33 -0.75 4.34 3.87 1ivhA1 ALA 339 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 1ivhA1 THR 340 H 0.01 0.46 -0.27 -0.55 8.28 7.92 1ivhA1 THR 340 HA 0.04 0.01 0.40 -0.75 4.39 4.08 1ivhA1 THR 340 HB 0.01 0.09 0.10 -0.04 4.32 4.48 1ivhA1 THR 340 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 1ivhA1 GLN 341 H -0.01 0.47 -0.06 -0.55 8.47 8.33 1ivhA1 GLN 341 HA 0.01 0.01 0.40 -0.75 4.36 4.02 1ivhA1 GLN 341 HB2 -0.02 0.13 0.18 -0.04 2.15 2.40 1ivhA1 GLN 341 HB3 -0.00 -0.06 0.00 -0.04 2.02 1.92 1ivhA1 GLN 341 HG2 -0.02 0.15 0.11 -0.04 2.40 2.60 1ivhA1 GLN 341 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.33 1ivhA1 GLN 341 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 1ivhA1 GLN 341 HE22 0.01 -0.00 0.04 -0.04 7.69 7.70 1ivhA1 VAL 342 H 0.00 0.69 -0.13 -0.55 8.24 8.26 1ivhA1 VAL 342 HA 0.03 0.02 0.52 -0.75 4.13 3.94 1ivhA1 VAL 342 HB 0.01 0.11 0.12 -0.04 2.12 2.32 1ivhA1 VAL 342 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.87 1ivhA1 VAL 342 HG23 0.00 0.06 0.02 -0.04 0.95 0.99 1ivhA1 ALA 343 H 0.03 0.66 -0.08 -0.55 8.40 8.47 1ivhA1 ALA 343 HA 0.08 -0.02 0.39 -0.75 4.34 4.04 1ivhA1 ALA 343 HB3 0.09 0.03 -0.02 -0.04 1.41 1.47 1ivhA1 LEU 344 H 0.04 0.41 -0.43 -0.55 8.37 7.84 1ivhA1 LEU 344 HA 0.05 0.01 0.46 -0.75 4.35 4.11 1ivhA1 LEU 344 HB2 0.03 0.21 0.15 -0.04 1.64 2.00 1ivhA1 LEU 344 HB3 0.03 0.11 0.05 -0.04 1.64 1.79 1ivhA1 LEU 344 HG 0.03 -0.04 -0.00 -0.04 1.64 1.58 1ivhA1 LEU 344 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 1ivhA1 LEU 344 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1ivhA1 ASP 345 H 0.05 0.41 -0.25 -0.55 8.40 8.07 1ivhA1 ASP 345 HA 0.05 0.01 0.59 -0.75 4.63 4.53 1ivhA1 ASP 345 HB2 0.05 0.17 0.26 -0.04 2.71 3.16 1ivhA1 ASP 345 HB3 0.07 -0.07 0.00 -0.04 2.70 2.66 1ivhA1 GLY 346 H 0.09 0.51 -0.08 -0.55 8.43 8.41 1ivhA1 GLY 346 HA2 0.19 0.00 0.37 -0.51 4.01 4.06 1ivhA1 GLY 346 HA3 0.14 0.07 0.33 -0.51 4.01 4.04 1ivhA1 ILE 347 H 0.07 0.41 -0.26 -0.55 8.25 7.91 1ivhA1 ILE 347 HA -0.02 -0.03 0.30 -0.75 4.18 3.69 1ivhA1 ILE 347 HB 0.05 0.13 0.07 -0.04 1.89 2.10 1ivhA1 ILE 347 HG12 -0.05 -0.06 -0.21 -0.04 1.49 1.13 1ivhA1 ILE 347 HG13 0.02 0.20 0.02 -0.04 1.21 1.41 1ivhA1 ILE 347 HG23 0.09 -0.01 -0.28 -0.04 0.93 0.68 1ivhA1 ILE 347 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.78 1ivhA1 GLN 348 H 0.07 0.31 -0.31 -0.55 8.47 7.99 1ivhA1 GLN 348 HA 0.05 -0.02 0.34 -0.75 4.36 3.97 1ivhA1 GLN 348 HB2 0.04 0.08 0.18 -0.04 2.15 2.42 1ivhA1 GLN 348 HB3 0.06 0.13 0.19 -0.04 2.02 2.36 1ivhA1 GLN 348 HG2 0.03 -0.03 0.00 -0.04 2.40 2.36 1ivhA1 GLN 348 HG3 0.03 -0.03 -0.10 -0.04 2.39 2.26 1ivhA1 GLN 348 HE21 0.00 -0.03 0.00 -0.04 6.97 6.90 1ivhA1 GLN 348 HE22 0.02 0.08 0.03 -0.04 7.69 7.78 1ivhA1 CYS 349 H 0.13 0.63 -0.12 -0.55 8.50 8.59 1ivhA1 CYS 349 HA 0.07 -0.03 0.35 -0.75 4.58 4.21 1ivhA1 CYS 349 HB2 0.22 0.17 0.11 -0.04 2.97 3.43 1ivhA1 CYS 349 HB3 0.08 -0.05 0.02 -0.04 2.97 2.97 1ivhA1 PHE 350 H 0.29 0.43 -0.38 -0.55 8.34 8.13 1ivhA1 PHE 350 HA -0.16 0.10 0.70 -0.75 4.62 4.51 1ivhA1 PHE 350 HB2 -0.20 0.17 0.11 -0.04 3.15 3.19 1ivhA1 PHE 350 HB3 -0.46 -0.21 -0.16 -0.04 3.06 2.18 1ivhA1 PHE 350 HD2 -0.63 0.12 -0.06 -0.04 7.28 6.67 1ivhA1 PHE 350 HE2 -0.05 -0.03 -0.12 -0.04 7.38 7.14 1ivhA1 PHE 350 HZ 0.16 0.08 -0.15 -0.04 7.32 7.37 1ivhA1 GLY 351 H 0.09 0.49 -0.19 -0.55 8.43 8.26 1ivhA1 GLY 351 HA2 0.02 0.09 0.33 -0.51 4.01 3.95 1ivhA1 GLY 351 HA3 0.03 -0.01 0.49 -0.51 4.01 4.01 1ivhA1 GLY 352 H 0.01 0.15 0.20 -0.55 8.43 8.24 1ivhA1 GLY 352 HA2 0.03 0.06 0.36 -0.51 4.01 3.95 1ivhA1 GLY 352 HA3 0.02 0.05 0.38 -0.51 4.01 3.94 1ivhA1 ASN 353 H -0.04 0.25 -0.14 -0.55 8.53 8.04 1ivhA1 ASN 353 HA -0.14 -0.01 0.26 -0.75 4.76 4.12 1ivhA1 ASN 353 HB2 -0.27 0.28 0.10 -0.04 2.88 2.94 1ivhA1 ASN 353 HB3 -1.15 -0.01 0.01 -0.04 2.79 1.59 1ivhA1 ASN 353 HD21 0.09 -0.03 0.05 -0.04 7.03 7.10 1ivhA1 ASN 353 HD22 0.06 0.09 0.08 -0.04 7.74 7.93 1ivhA1 GLY 354 H -0.04 0.52 -0.72 -0.55 8.43 7.65 1ivhA1 GLY 354 HA2 -0.36 0.01 0.66 -0.51 4.01 3.81 1ivhA1 GLY 354 HA3 -0.07 0.14 0.34 -0.51 4.01 3.91 1ivhA1 TYR 355 H 0.08 0.54 -0.17 -0.55 8.29 8.20 1ivhA1 TYR 355 HA -0.05 0.07 0.61 -0.75 4.56 4.44 1ivhA1 TYR 355 HB2 -0.03 0.00 0.04 -0.04 3.06 3.04 1ivhA1 TYR 355 HB3 -0.02 0.06 0.11 -0.04 2.98 3.08 1ivhA1 TYR 355 HD2 -0.02 0.00 0.00 -0.04 7.15 7.10 1ivhA1 TYR 355 HE2 -0.01 -0.02 0.02 -0.04 6.85 6.80 1ivhA1 ILE 356 H -0.01 0.27 -0.36 -0.55 8.25 7.59 1ivhA1 ILE 356 HA -0.07 0.20 1.01 -0.75 4.18 4.57 1ivhA1 ILE 356 HB 0.04 -0.06 0.10 -0.04 1.89 1.94 1ivhA1 ILE 356 HG12 0.13 0.18 0.10 -0.04 1.49 1.85 1ivhA1 ILE 356 HG13 0.23 -0.24 -0.07 -0.04 1.21 1.09 1ivhA1 ILE 356 HG23 0.07 0.06 -0.13 -0.04 0.93 0.89 1ivhA1 ILE 356 HD13 0.24 0.01 -0.01 -0.04 0.88 1.08 1ivhA1 ASN 357 H -0.06 0.17 0.14 -0.55 8.53 8.23 1ivhA1 ASN 357 HA -0.10 0.17 0.43 -0.75 4.76 4.51 1ivhA1 ASN 357 HB2 -0.06 -0.01 0.08 -0.04 2.88 2.85 1ivhA1 ASN 357 HB3 -0.08 0.04 0.13 -0.04 2.79 2.83 1ivhA1 ASN 357 HD21 -0.09 0.02 0.02 -0.04 7.03 6.94 1ivhA1 ASN 357 HD22 -0.07 0.01 0.03 -0.04 7.74 7.67 1ivhA1 ASP 358 H 0.02 -0.02 -0.47 -0.55 8.40 7.39 1ivhA1 ASP 358 HA -0.10 0.08 0.48 -0.75 4.63 4.33 1ivhA1 ASP 358 HB2 0.08 0.00 0.00 -0.04 2.71 2.75 1ivhA1 ASP 358 HB3 -0.15 0.02 0.05 -0.04 2.70 2.58 1ivhA1 PHE 359 H 0.14 0.38 -0.13 -0.55 8.34 8.17 1ivhA1 PHE 359 HA -0.16 0.22 0.90 -0.75 4.62 4.83 1ivhA1 PHE 359 HB2 -0.23 0.21 0.24 -0.04 3.15 3.32 1ivhA1 PHE 359 HB3 -0.42 -0.13 0.11 -0.04 3.06 2.58 1ivhA1 PHE 359 HD2 -0.07 -0.06 0.02 -0.04 7.28 7.13 1ivhA1 PHE 359 HE2 0.12 -0.03 0.00 -0.04 7.38 7.43 1ivhA1 PHE 359 HZ 0.10 -0.02 0.01 -0.04 7.32 7.36 1ivhA1 PRO 360 HA -0.42 0.10 0.56 -0.51 4.44 4.17 1ivhA1 PRO 360 HB2 -1.11 -0.01 0.10 -0.04 2.28 1.22 1ivhA1 PRO 360 HB3 -0.37 0.06 0.08 -0.04 2.02 1.74 1ivhA1 PRO 360 HG2 -0.64 0.03 -0.01 -0.04 2.03 1.37 1ivhA1 PRO 360 HG3 -0.31 0.11 0.06 -0.04 2.03 1.85 1ivhA1 PRO 360 HD2 -0.14 0.10 0.23 -0.04 3.68 3.84 1ivhA1 PRO 360 HD3 -0.20 0.22 0.16 -0.04 3.65 3.79 1ivhA1 MET 361 H -0.36 0.19 -0.45 -0.55 8.47 7.30 1ivhA1 MET 361 HA -0.13 0.05 0.32 -0.75 4.52 4.00 1ivhA1 MET 361 HB2 -0.30 0.22 0.17 -0.04 2.15 2.20 1ivhA1 MET 361 HB3 -0.20 -0.04 -0.05 -0.04 2.03 1.69 1ivhA1 MET 361 HG2 -0.87 0.02 0.02 -0.04 2.63 1.76 1ivhA1 MET 361 HG3 -1.38 0.06 -0.07 -0.04 2.56 1.14 1ivhA1 MET 361 HE3 0.11 0.04 -0.02 -0.04 2.10 2.19 1ivhA1 GLY 362 H -0.22 0.31 -0.12 -0.55 8.43 7.85 1ivhA1 GLY 362 HA2 -0.09 0.05 0.38 -0.51 4.01 3.84 1ivhA1 GLY 362 HA3 -0.15 0.12 0.26 -0.51 4.01 3.73 1ivhA1 ARG 363 H -0.34 0.20 -0.36 -0.55 8.46 7.40 1ivhA1 ARG 363 HA -0.13 0.04 0.41 -0.75 4.34 3.91 1ivhA1 ARG 363 HB2 -0.28 0.05 0.11 -0.04 1.90 1.74 1ivhA1 ARG 363 HB3 -0.53 0.17 0.09 -0.04 1.80 1.49 1ivhA1 ARG 363 HG2 -0.09 -0.15 0.09 -0.04 1.67 1.47 1ivhA1 ARG 363 HG3 -0.13 0.05 0.06 -0.04 1.67 1.61 1ivhA1 ARG 363 HD2 -0.07 -0.03 -0.09 -0.04 3.22 2.98 1ivhA1 ARG 363 HD3 -0.07 -0.08 0.01 -0.04 3.22 3.04 1ivhA1 PHE 364 H -0.46 0.54 -0.14 -0.55 8.34 7.72 1ivhA1 PHE 364 HA -0.01 -0.02 0.47 -0.75 4.62 4.31 1ivhA1 PHE 364 HB2 -0.04 0.16 0.16 -0.04 3.15 3.39 1ivhA1 PHE 364 HB3 -0.00 -0.05 0.06 -0.04 3.06 3.03 1ivhA1 PHE 364 HD2 -0.06 -0.08 -0.00 -0.04 7.28 7.10 1ivhA1 PHE 364 HE2 -0.23 0.02 -0.11 -0.04 7.38 7.01 1ivhA1 PHE 364 HZ -0.27 0.05 -0.08 -0.04 7.32 6.98 1ivhA1 LEU 365 H 0.05 0.38 -0.25 -0.55 8.37 8.01 1ivhA1 LEU 365 HA 0.07 0.02 0.36 -0.75 4.35 4.04 1ivhA1 LEU 365 HB2 0.04 0.06 -0.02 -0.04 1.64 1.68 1ivhA1 LEU 365 HB3 0.00 0.17 0.16 -0.04 1.64 1.93 1ivhA1 LEU 365 HG 0.01 -0.01 -0.32 -0.04 1.64 1.28 1ivhA1 LEU 365 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 1ivhA1 LEU 365 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1ivhA1 ARG 366 H -0.01 0.58 -0.02 -0.55 8.46 8.45 1ivhA1 ARG 366 HA -0.00 -0.00 0.30 -0.75 4.34 3.88 1ivhA1 ARG 366 HB2 -0.04 0.00 0.18 -0.04 1.90 2.00 1ivhA1 ARG 366 HB3 -0.02 0.08 -0.13 -0.04 1.80 1.68 1ivhA1 ARG 366 HG2 -0.03 -0.09 0.01 -0.04 1.67 1.52 1ivhA1 ARG 366 HG3 -0.05 0.25 0.11 -0.04 1.67 1.94 1ivhA1 ARG 366 HD2 -0.04 0.34 0.11 -0.04 3.22 3.59 1ivhA1 ARG 366 HD3 -0.05 -0.07 0.02 -0.04 3.22 3.07 1ivhA1 ASP 367 H 0.04 0.63 -0.27 -0.55 8.40 8.25 1ivhA1 ASP 367 HA 0.02 -0.13 0.38 -0.75 4.63 4.14 1ivhA1 ASP 367 HB2 0.13 0.18 0.21 -0.04 2.71 3.19 1ivhA1 ASP 367 HB3 0.12 -0.06 0.01 -0.04 2.70 2.73 1ivhA1 ALA 368 H 0.11 0.74 -0.01 -0.55 8.40 8.69 1ivhA1 ALA 368 HA 0.21 -0.06 0.28 -0.75 4.34 4.01 1ivhA1 ALA 368 HB3 0.08 0.02 -0.02 -0.04 1.41 1.46 1ivhA1 LYS 369 H 0.04 0.53 -0.23 -0.55 8.42 8.21 1ivhA1 LYS 369 HA 0.03 -0.01 0.34 -0.75 4.32 3.93 1ivhA1 LYS 369 HB2 0.01 0.06 0.07 -0.04 1.87 1.98 1ivhA1 LYS 369 HB3 -0.00 0.13 0.03 -0.04 1.79 1.90 1ivhA1 LYS 369 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.39 1ivhA1 LYS 369 HG3 -0.02 -0.04 -0.14 -0.04 1.46 1.22 1ivhA1 LYS 369 HD2 0.00 -0.04 0.10 -0.04 1.69 1.71 1ivhA1 LYS 369 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 1ivhA1 LYS 369 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1ivhA1 LYS 369 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.86 1ivhA1 LEU 370 H -0.04 0.54 -0.29 -0.55 8.37 8.04 1ivhA1 LEU 370 HA -0.12 -0.02 0.32 -0.75 4.35 3.78 1ivhA1 LEU 370 HB2 -0.15 -0.01 0.08 -0.04 1.64 1.52 1ivhA1 LEU 370 HB3 -0.29 0.19 0.12 -0.04 1.64 1.62 1ivhA1 LEU 370 HG -0.40 -0.03 -0.49 -0.04 1.64 0.69 1ivhA1 LEU 370 HD13 -0.18 -0.02 0.05 -0.04 0.93 0.74 1ivhA1 LEU 370 HD23 -0.36 0.00 -0.05 -0.04 0.89 0.44 1ivhA1 TYR 371 H -0.00 0.42 -0.14 -0.55 8.29 8.01 1ivhA1 TYR 371 HA -0.02 0.03 0.37 -0.75 4.56 4.19 1ivhA1 TYR 371 HB2 -0.00 0.18 0.13 -0.04 3.06 3.33 1ivhA1 TYR 371 HB3 -0.01 0.00 0.11 -0.04 2.98 3.04 1ivhA1 TYR 371 HD2 0.01 0.08 -0.01 -0.04 7.15 7.18 1ivhA1 TYR 371 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.76 1ivhA1 GLU 372 H 0.03 0.49 -0.50 -0.55 8.60 8.07 1ivhA1 GLU 372 HA 0.03 0.14 0.68 -0.75 4.29 4.39 1ivhA1 GLU 372 HB2 0.00 0.16 0.08 -0.04 2.09 2.29 1ivhA1 GLU 372 HB3 0.00 -0.16 0.17 -0.04 1.99 1.96 1ivhA1 GLU 372 HG2 0.02 -0.03 -0.18 -0.04 2.34 2.12 1ivhA1 GLU 372 HG3 0.04 0.09 -0.13 -0.04 2.34 2.30 1ivhA1 ILE 373 H -0.05 0.52 -0.12 -0.55 8.25 8.06 1ivhA1 ILE 373 HA -0.07 -0.04 0.85 -0.75 4.18 4.17 1ivhA1 ILE 373 HB -0.14 0.13 0.19 -0.04 1.89 2.03 1ivhA1 ILE 373 HG12 -0.08 -0.07 -0.06 -0.04 1.49 1.24 1ivhA1 ILE 373 HG13 -0.06 -0.04 -0.37 -0.04 1.21 0.70 1ivhA1 ILE 373 HG23 -0.22 -0.04 -0.11 -0.04 0.93 0.51 1ivhA1 ILE 373 HD13 -0.09 -0.00 -0.06 -0.04 0.88 0.68 1ivhA1 GLY 374 H -0.12 0.64 0.22 -0.55 8.43 8.62 1ivhA1 GLY 374 HA2 -0.11 -0.03 0.44 -0.51 4.01 3.80 1ivhA1 GLY 374 HA3 -0.12 0.03 0.26 -0.51 4.01 3.67 1ivhA1 ALA 375 H -0.03 0.08 0.12 -0.55 8.40 8.03 1ivhA1 ALA 375 HA -0.00 -0.03 0.27 -0.75 4.34 3.83 1ivhA1 ALA 375 HB3 0.04 0.08 -0.02 -0.04 1.41 1.47 1ivhA1 GLY 376 H -0.04 0.04 -0.44 -0.55 8.43 7.44 1ivhA1 GLY 376 HA2 -0.03 -0.14 0.32 -0.51 4.01 3.65 1ivhA1 GLY 376 HA3 -0.02 0.16 0.73 -0.51 4.01 4.37 1ivhA1 THR 377 H -0.03 -0.05 0.12 -0.55 8.28 7.77 1ivhA1 THR 377 HA -0.03 0.43 0.50 -0.75 4.39 4.54 1ivhA1 THR 377 HB -0.02 -0.04 0.18 -0.04 4.32 4.40 1ivhA1 THR 377 HG23 -0.06 0.03 0.17 -0.04 1.22 1.31 1ivhA1 SER 378 H -0.00 0.56 0.30 -0.55 8.46 8.76 1ivhA1 SER 378 HA 0.02 0.10 0.33 -0.75 4.49 4.19 1ivhA1 SER 378 HB2 0.01 -0.06 0.14 -0.04 3.95 4.00 1ivhA1 SER 378 HB3 0.02 0.01 0.12 -0.04 3.93 4.03 1ivhA1 GLU 379 H 0.00 0.08 -0.31 -0.55 8.60 7.82 1ivhA1 GLU 379 HA 0.01 0.09 0.40 -0.75 4.29 4.05 1ivhA1 GLU 379 HB2 -0.00 -0.05 0.08 -0.04 2.09 2.08 1ivhA1 GLU 379 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 1ivhA1 GLU 379 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 1ivhA1 GLU 379 HG3 0.01 0.04 0.02 -0.04 2.34 2.36 1ivhA1 VAL 380 H -0.00 0.16 -0.10 -0.55 8.24 7.74 1ivhA1 VAL 380 HA 0.00 0.03 0.36 -0.75 4.13 3.76 1ivhA1 VAL 380 HB -0.01 0.11 0.10 -0.04 2.12 2.28 1ivhA1 VAL 380 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 1ivhA1 VAL 380 HG23 -0.01 -0.02 0.08 -0.04 0.95 0.96 1ivhA1 ARG 381 H 0.01 0.49 -0.40 -0.55 8.46 8.01 1ivhA1 ARG 381 HA 0.00 0.01 0.40 -0.75 4.34 4.00 1ivhA1 ARG 381 HB2 0.02 0.14 0.06 -0.04 1.90 2.08 1ivhA1 ARG 381 HB3 0.02 -0.03 -0.05 -0.04 1.80 1.70 1ivhA1 ARG 381 HG2 0.00 -0.04 -0.03 -0.04 1.67 1.56 1ivhA1 ARG 381 HG3 0.00 0.02 -0.24 -0.04 1.67 1.42 1ivhA1 ARG 381 HD2 0.02 -0.10 -0.22 -0.04 3.22 2.87 1ivhA1 ARG 381 HD3 0.02 -0.07 -0.05 -0.04 3.22 3.07 1ivhA1 ARG 382 H 0.02 0.54 -0.06 -0.55 8.46 8.41 1ivhA1 ARG 382 HA 0.05 0.01 0.44 -0.75 4.34 4.10 1ivhA1 ARG 382 HB2 0.03 0.12 0.18 -0.04 1.90 2.19 1ivhA1 ARG 382 HB3 0.04 -0.05 0.06 -0.04 1.80 1.80 1ivhA1 ARG 382 HG2 0.05 -0.05 0.04 -0.04 1.67 1.68 1ivhA1 ARG 382 HG3 0.04 0.30 0.10 -0.04 1.67 2.06 1ivhA1 ARG 382 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.17 1ivhA1 ARG 382 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 1ivhA1 LEU 383 H 0.02 0.43 -0.32 -0.55 8.37 7.95 1ivhA1 LEU 383 HA 0.03 0.01 0.40 -0.75 4.35 4.04 1ivhA1 LEU 383 HB2 0.01 0.21 0.15 -0.04 1.64 1.97 1ivhA1 LEU 383 HB3 0.01 -0.05 0.01 -0.04 1.64 1.58 1ivhA1 LEU 383 HG 0.01 0.32 0.03 -0.04 1.64 1.96 1ivhA1 LEU 383 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.82 1ivhA1 LEU 383 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 1ivhA1 VAL 384 H 0.01 0.49 -0.12 -0.55 8.24 8.07 1ivhA1 VAL 384 HA -0.01 0.00 0.36 -0.75 4.13 3.73 1ivhA1 VAL 384 HB -0.01 0.16 0.16 -0.04 2.12 2.39 1ivhA1 VAL 384 HG13 -0.03 -0.03 -0.21 -0.04 0.97 0.66 1ivhA1 VAL 384 HG23 -0.01 0.08 0.05 -0.04 0.95 1.02 1ivhA1 ILE 385 H 0.02 0.51 -0.23 -0.55 8.25 8.00 1ivhA1 ILE 385 HA -0.07 -0.06 0.53 -0.75 4.18 3.83 1ivhA1 ILE 385 HB 0.09 0.10 0.16 -0.04 1.89 2.20 1ivhA1 ILE 385 HG12 0.02 0.02 0.09 -0.04 1.49 1.58 1ivhA1 ILE 385 HG13 0.02 0.11 0.07 -0.04 1.21 1.37 1ivhA1 ILE 385 HG23 0.17 -0.02 -0.07 -0.04 0.93 0.97 1ivhA1 ILE 385 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.77 1ivhA1 GLY 386 H 0.08 0.70 0.06 -0.55 8.43 8.73 1ivhA1 GLY 386 HA2 0.27 0.00 0.39 -0.51 4.01 4.16 1ivhA1 GLY 386 HA3 0.11 0.09 0.33 -0.51 4.01 4.03 1ivhA1 ARG 387 H 0.03 0.68 -0.23 -0.55 8.46 8.40 1ivhA1 ARG 387 HA 0.04 0.03 0.47 -0.75 4.34 4.12 1ivhA1 ARG 387 HB2 0.00 0.11 0.10 -0.04 1.90 2.06 1ivhA1 ARG 387 HB3 0.00 -0.05 -0.01 -0.04 1.80 1.70 1ivhA1 ARG 387 HG2 0.02 -0.04 0.01 -0.04 1.67 1.61 1ivhA1 ARG 387 HG3 0.02 0.07 0.05 -0.04 1.67 1.78 1ivhA1 ARG 387 HD2 0.00 -0.00 -0.18 -0.04 3.22 3.00 1ivhA1 ARG 387 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 1ivhA1 ALA 388 H -0.05 0.38 -0.27 -0.55 8.40 7.91 1ivhA1 ALA 388 HA -0.08 0.00 0.40 -0.75 4.34 3.91 1ivhA1 ALA 388 HB3 -0.27 0.05 0.19 -0.04 1.41 1.34 1ivhA1 PHE 389 H -0.07 0.43 -0.16 -0.55 8.34 7.99 1ivhA1 PHE 389 HA 0.01 0.01 0.36 -0.75 4.62 4.25 1ivhA1 PHE 389 HB2 0.01 0.16 0.13 -0.04 3.15 3.41 1ivhA1 PHE 389 HB3 0.01 -0.03 0.01 -0.04 3.06 3.01 1ivhA1 PHE 389 HD2 0.01 0.01 -0.03 -0.04 7.28 7.23 1ivhA1 PHE 389 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.28 1ivhA1 PHE 389 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.24 1ivhA1 ASN 390 H 0.11 0.31 -0.33 -0.55 8.53 8.07 1ivhA1 ASN 390 HA 0.07 -0.01 0.42 -0.75 4.76 4.49 1ivhA1 ASN 390 HB2 0.04 0.09 0.27 -0.04 2.88 3.25 1ivhA1 ASN 390 HB3 0.04 -0.05 0.00 -0.04 2.79 2.73 1ivhA1 ASN 390 HD21 0.04 -0.05 -0.01 -0.04 7.03 6.97 1ivhA1 ASN 390 HD22 0.05 0.00 0.07 -0.04 7.74 7.82 1ivhA1 ALA 391 H 0.02 0.46 -0.31 -0.55 8.40 8.03 1ivhA1 ALA 391 HA 0.02 0.07 0.60 -0.75 4.34 4.28 1ivhA1 ALA 391 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 1ivhA1 ASP 392 H 0.06 0.39 -0.55 -0.55 8.40 7.74 1ivhA1 ASP 392 HA 0.03 0.12 0.57 -0.75 4.63 4.60 1ivhA1 ASP 392 HB2 0.12 0.17 0.15 -0.04 2.71 3.11 1ivhA1 ASP 392 HB3 0.07 -0.07 0.07 -0.04 2.70 2.74