============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 13 0.900 4.487 -0.959 11.635 -99.200 -91.000 TRP 17 1.040 2.281 2.338 16.915 -99.200 -91.000 TRP6 17 1.020 3.622 2.706 18.836 -99.200 -91.000 TYR 29 0.840 -0.421 11.189 2.990 -99.200 -91.000 PHE 59 1.000 2.452 12.021 -0.861 -99.200 -91.000 HIS 63 0.900 -0.869 13.882 -1.979 -99.200 -91.000 PHE 84 1.000 10.961 16.131 0.386 -99.200 -91.000 PHE 92 1.000 15.316 15.246 13.017 -99.200 -91.000 PHE 107 1.000 32.780 12.578 5.953 -99.200 -91.000 PHE 111 1.000 33.910 14.251 11.838 -99.200 -91.000 HIS 115 0.900 36.945 17.089 13.692 -99.200 -91.000 TYR 122 0.840 42.360 2.987 9.334 -99.200 -91.000 PHE 125 1.000 50.655 -2.759 7.822 -99.200 -91.000 TYR 134 0.840 50.029 -1.329 12.926 -99.200 -91.000 PHE 175 1.000 58.700 -16.157 -7.105 -99.200 -91.000 HIS 180 0.900 46.838 -12.460 -2.275 -99.200 -91.000 PHE 187 1.000 38.945 -7.950 20.590 -99.200 -91.000 PHE 195 1.000 24.515 8.442 23.705 -99.200 -91.000 HIS 211 0.900 20.870 -8.396 21.849 -99.200 -91.000 TYR 228 0.840 18.947 -4.621 26.493 -99.200 -91.000 HIS 239 0.900 23.615 10.323 28.372 -99.200 -91.000 TRP 247 1.040 27.761 18.048 23.408 -99.200 -91.000 TRP6 247 1.020 26.173 19.333 22.226 -99.200 -91.000 TYR 259 0.840 24.207 14.207 11.153 -99.200 -91.000 PHE 262 1.000 15.504 10.290 14.475 -99.200 -91.000 TYR 264 0.840 19.594 6.326 13.235 -99.200 -91.000 PHE 279 1.000 29.483 8.896 14.667 -99.200 -91.000 PHE 283 1.000 26.038 0.409 15.015 -99.200 -91.000 TRP 316 1.040 13.043 9.033 27.219 -99.200 -91.000 TRP6 316 1.020 12.938 8.181 25.017 -99.200 -91.000 TYR 331 0.840 19.348 -10.753 7.988 -99.200 -91.000 TYR 335 0.840 16.555 -12.501 2.461 -99.200 -91.000 HIS 342 0.900 -0.176 -19.095 7.140 -99.200 -91.000 PHE 355 1.000 6.771 -0.951 16.304 -99.200 -91.000 HIS 356 0.900 3.851 -6.339 9.501 -99.200 -91.000 HIS 365 0.900 -5.778 -8.001 4.381 -99.200 -91.000 TYR 390 0.840 3.171 -8.821 26.636 -99.200 -91.000 TYR 392 0.840 12.581 -14.275 22.747 -99.200 -91.000 TRP 400 1.040 8.624 -16.757 7.437 -99.200 -91.000 TRP6 400 1.020 8.450 -15.061 9.075 -99.200 -91.000 PHE 404 1.000 17.255 -16.757 11.365 -99.200 -91.000 TYR 411 0.840 24.023 -12.277 25.920 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mjfA1 ALA 0 HA -0.01 0.05 -0.04 -0.75 4.34 3.59 3mjfA1 ALA 0 HB3 -0.01 -0.02 -0.36 -0.04 1.41 0.98 3mjfA1 ASN 2 HA 0.07 0.01 0.44 -0.75 4.76 4.53 3mjfA1 ASN 2 HB2 0.14 0.20 0.14 -0.04 2.88 3.32 3mjfA1 ASN 2 HB3 0.28 -0.06 0.03 -0.04 2.79 3.01 3mjfA1 ASN 2 HD21 0.05 -0.09 0.09 -0.04 7.03 7.04 3mjfA1 ASN 2 HD22 0.06 0.37 0.23 -0.04 7.74 8.36 3mjfA1 ILE 3 H 0.12 0.62 0.40 -0.55 8.25 8.83 3mjfA1 ILE 3 HA 0.12 0.33 1.01 -0.75 4.18 4.89 3mjfA1 ILE 3 HB 0.07 -0.10 0.12 -0.04 1.89 1.94 3mjfA1 ILE 3 HG12 0.04 0.00 -0.13 -0.04 1.49 1.37 3mjfA1 ILE 3 HG13 0.02 -0.04 -0.12 -0.04 1.21 1.04 3mjfA1 ILE 3 HG23 0.08 -0.02 -0.19 -0.04 0.93 0.76 3mjfA1 ILE 3 HD13 0.04 0.04 -0.17 -0.04 0.88 0.75 3mjfA1 LEU 4 H 0.16 0.63 0.38 -0.55 8.37 8.99 3mjfA1 LEU 4 HA 0.22 0.18 0.93 -0.75 4.35 4.93 3mjfA1 LEU 4 HB2 0.30 0.06 -0.10 -0.04 1.64 1.86 3mjfA1 LEU 4 HB3 0.20 -0.02 0.09 -0.04 1.64 1.88 3mjfA1 LEU 4 HG 0.08 -0.08 -0.43 -0.04 1.64 1.17 3mjfA1 LEU 4 HD13 0.00 0.02 -0.17 -0.04 0.93 0.74 3mjfA1 LEU 4 HD23 0.27 -0.01 -0.14 -0.04 0.89 0.97 3mjfA1 ILE 5 H 0.10 0.80 0.33 -0.55 8.25 8.93 3mjfA1 ILE 5 HA 0.07 0.27 0.98 -0.75 4.18 4.75 3mjfA1 ILE 5 HB 0.06 -0.06 0.16 -0.04 1.89 2.00 3mjfA1 ILE 5 HG12 0.09 0.09 -0.14 -0.04 1.49 1.49 3mjfA1 ILE 5 HG13 0.08 -0.05 -0.12 -0.04 1.21 1.09 3mjfA1 ILE 5 HG23 0.06 -0.00 -0.16 -0.04 0.93 0.79 3mjfA1 ILE 5 HD13 0.09 0.02 -0.22 -0.04 0.88 0.73 3mjfA1 ILE 6 H 0.02 0.56 0.30 -0.55 8.25 8.58 3mjfA1 ILE 6 HA -0.02 0.21 1.04 -0.75 4.18 4.65 3mjfA1 ILE 6 HB -0.05 -0.07 0.18 -0.04 1.89 1.91 3mjfA1 ILE 6 HG12 -0.04 0.04 -0.09 -0.04 1.49 1.36 3mjfA1 ILE 6 HG13 -0.04 0.03 -0.24 -0.04 1.21 0.91 3mjfA1 ILE 6 HG23 -0.04 -0.00 -0.00 -0.04 0.93 0.84 3mjfA1 ILE 6 HD13 -0.24 0.00 -0.14 -0.04 0.88 0.46 3mjfA1 GLY 7 H -0.02 0.77 0.29 -0.55 8.43 8.92 3mjfA1 GLY 7 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 3mjfA1 GLY 7 HA3 -0.01 0.06 0.92 -0.51 4.01 4.47 3mjfA1 ASN 8 H -0.02 -0.05 0.18 -0.55 8.53 8.10 3mjfA1 ASN 8 HA -0.02 0.00 0.67 -0.75 4.76 4.65 3mjfA1 ASN 8 HB2 -0.03 0.00 0.10 -0.04 2.88 2.91 3mjfA1 ASN 8 HB3 -0.03 0.00 -0.12 -0.04 2.79 2.60 3mjfA1 ASN 8 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.85 3mjfA1 ASN 8 HD22 -0.03 0.08 -0.18 -0.04 7.74 7.58 3mjfA1 GLY 9 H -0.02 -0.07 0.13 -0.55 8.43 7.92 3mjfA1 GLY 9 HA2 -0.03 0.28 0.78 -0.51 4.01 4.54 3mjfA1 GLY 9 HA3 -0.04 -0.02 0.37 -0.51 4.01 3.80 3mjfA1 GLY 10 H -0.05 0.14 0.10 -0.55 8.43 8.08 3mjfA1 GLY 10 HA2 0.06 0.45 0.28 -0.51 4.01 4.28 3mjfA1 GLY 10 HA3 -0.04 0.07 0.10 -0.51 4.01 3.64 3mjfA1 ARG 11 H -0.10 0.03 -0.13 -0.55 8.46 7.71 3mjfA1 ARG 11 HA -0.18 0.14 0.36 -0.75 4.34 3.91 3mjfA1 ARG 11 HB2 -0.15 0.10 0.03 -0.04 1.90 1.84 3mjfA1 ARG 11 HB3 -0.11 -0.16 -0.01 -0.04 1.80 1.48 3mjfA1 ARG 11 HG2 -0.06 -0.02 -0.36 -0.04 1.67 1.18 3mjfA1 ARG 11 HG3 -0.13 0.09 -0.06 -0.04 1.67 1.53 3mjfA1 ARG 11 HD2 -0.05 0.12 -0.05 -0.04 3.22 3.21 3mjfA1 ARG 11 HD3 -0.24 0.10 -0.08 -0.04 3.22 2.96 3mjfA1 GLU 12 H -0.03 -0.02 -0.54 -0.55 8.60 7.47 3mjfA1 GLU 12 HA 0.02 0.14 0.26 -0.75 4.29 3.96 3mjfA1 GLU 12 HB2 0.01 -0.01 -0.15 -0.04 2.09 1.90 3mjfA1 GLU 12 HB3 0.03 0.12 -0.27 -0.04 1.99 1.82 3mjfA1 GLU 12 HG2 0.00 -0.04 -0.10 -0.04 2.34 2.16 3mjfA1 GLU 12 HG3 0.02 0.17 -0.10 -0.04 2.34 2.38 3mjfA1 HIS 13 H 0.10 0.43 -0.15 -0.55 8.41 8.25 3mjfA1 HIS 13 HA 0.07 0.03 0.42 -0.75 4.63 4.39 3mjfA1 HIS 13 HB2 0.06 0.03 0.08 -0.04 3.26 3.39 3mjfA1 HIS 13 HB3 0.07 0.09 0.11 -0.04 3.20 3.43 3mjfA1 HIS 13 HD2 0.22 -0.03 -0.02 -0.04 6.97 7.10 3mjfA1 HIS 13 HE1 -0.04 0.18 0.06 -0.04 7.75 7.90 3mjfA1 ALA 14 H -0.25 0.50 -0.28 -0.55 8.40 7.83 3mjfA1 ALA 14 HA -0.32 0.06 0.33 -0.75 4.34 3.66 3mjfA1 ALA 14 HB3 -0.88 0.03 -0.09 -0.04 1.41 0.43 3mjfA1 LEU 15 H -0.01 0.54 -0.16 -0.55 8.37 8.19 3mjfA1 LEU 15 HA 0.10 0.08 0.41 -0.75 4.35 4.19 3mjfA1 LEU 15 HB2 0.07 -0.04 0.01 -0.04 1.64 1.65 3mjfA1 LEU 15 HB3 0.11 -0.01 -0.12 -0.04 1.64 1.58 3mjfA1 LEU 15 HG -0.02 0.14 -0.04 -0.04 1.64 1.68 3mjfA1 LEU 15 HD13 0.07 -0.04 -0.19 -0.04 0.93 0.72 3mjfA1 LEU 15 HD23 0.06 0.01 -0.09 -0.04 0.89 0.83 3mjfA1 GLY 16 H 0.14 0.55 -0.24 -0.55 8.43 8.33 3mjfA1 GLY 16 HA2 0.10 0.02 0.34 -0.51 4.01 3.96 3mjfA1 GLY 16 HA3 0.15 0.03 0.21 -0.51 4.01 3.89 3mjfA1 TRP 17 H 0.44 0.64 -0.15 -0.55 7.97 8.35 3mjfA1 TRP 17 HA 0.11 0.01 0.28 -0.75 4.62 4.26 3mjfA1 TRP 17 HB2 0.25 -0.07 0.02 -0.04 3.23 3.40 3mjfA1 TRP 17 HB3 0.21 0.08 0.10 -0.04 3.23 3.58 3mjfA1 TRP 17 HD1 0.09 -0.04 -0.03 -0.04 7.22 7.20 3mjfA1 TRP 17 HE1 0.00 -0.03 -0.03 -0.04 10.20 10.10 3mjfA1 TRP 17 HE3 0.14 0.12 -0.09 -0.04 7.59 7.73 3mjfA1 TRP 17 HZ2 0.02 -0.03 -0.05 -0.04 7.44 7.34 3mjfA1 TRP 17 HZ3 0.14 0.12 -0.10 -0.04 7.13 7.26 3mjfA1 TRP 17 HH2 0.08 0.05 -0.05 -0.04 7.19 7.23 3mjfA1 LYS 18 H 0.34 0.51 -0.29 -0.55 8.42 8.42 3mjfA1 LYS 18 HA -0.49 0.09 0.48 -0.75 4.32 3.64 3mjfA1 LYS 18 HB2 0.27 0.09 0.03 -0.04 1.87 2.21 3mjfA1 LYS 18 HB3 0.10 0.02 0.08 -0.04 1.79 1.95 3mjfA1 LYS 18 HG2 0.04 0.01 -0.09 -0.04 1.46 1.38 3mjfA1 LYS 18 HG3 -0.05 -0.18 -0.18 -0.04 1.46 1.01 3mjfA1 LYS 18 HD2 -0.29 -0.03 0.05 -0.04 1.69 1.38 3mjfA1 LYS 18 HD3 0.01 0.07 -0.08 -0.04 1.68 1.64 3mjfA1 LYS 18 HE2 -0.08 0.05 -0.05 -0.04 2.99 2.87 3mjfA1 LYS 18 HE3 -0.12 -0.17 0.03 -0.04 2.99 2.69 3mjfA1 ALA 19 H 0.04 0.64 -0.14 -0.55 8.40 8.39 3mjfA1 ALA 19 HA -0.03 -0.17 0.39 -0.75 4.34 3.78 3mjfA1 ALA 19 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 3mjfA1 ALA 20 H -0.06 0.51 -0.36 -0.55 8.40 7.94 3mjfA1 ALA 20 HA -0.06 0.06 0.35 -0.75 4.34 3.94 3mjfA1 ALA 20 HB3 -0.07 0.02 0.02 -0.04 1.41 1.34 3mjfA1 GLN 21 H -0.22 0.40 -0.53 -0.55 8.47 7.58 3mjfA1 GLN 21 HA -0.17 0.09 0.56 -0.75 4.36 4.09 3mjfA1 GLN 21 HB2 -0.25 0.09 0.08 -0.04 2.15 2.04 3mjfA1 GLN 21 HB3 -0.21 -0.09 0.10 -0.04 2.02 1.79 3mjfA1 GLN 21 HG2 -0.41 -0.07 -0.01 -0.04 2.40 1.87 3mjfA1 GLN 21 HG3 -0.61 0.21 0.08 -0.04 2.39 2.03 3mjfA1 GLN 21 HE21 -1.25 -0.02 -0.06 -0.04 6.97 5.60 3mjfA1 GLN 21 HE22 -1.92 0.00 -0.09 -0.04 7.69 5.64 3mjfA1 SER 22 H -0.09 0.48 -0.26 -0.55 8.46 8.04 3mjfA1 SER 22 HA -0.08 0.07 0.43 -0.75 4.49 4.16 3mjfA1 SER 22 HB2 -0.06 -0.17 0.14 -0.04 3.95 3.82 3mjfA1 SER 22 HB3 -0.05 0.23 0.16 -0.04 3.93 4.22 3mjfA1 PRO 23 HA -0.04 0.22 0.60 -0.51 4.44 4.71 3mjfA1 PRO 23 HB2 -0.03 0.03 0.05 -0.04 2.28 2.29 3mjfA1 PRO 23 HB3 -0.04 0.04 0.14 -0.04 2.02 2.12 3mjfA1 PRO 23 HG2 -0.04 -0.00 0.00 -0.04 2.03 1.95 3mjfA1 PRO 23 HG3 -0.04 0.02 0.09 -0.04 2.03 2.06 3mjfA1 PRO 23 HD2 -0.05 -0.08 0.23 -0.04 3.68 3.74 3mjfA1 PRO 23 HD3 -0.06 0.23 0.27 -0.04 3.65 4.05 3mjfA1 LEU 24 H -0.04 -0.05 -0.39 -0.55 8.37 7.35 3mjfA1 LEU 24 HA -0.02 0.19 0.56 -0.75 4.35 4.33 3mjfA1 LEU 24 HB2 -0.03 -0.10 -0.09 -0.04 1.64 1.38 3mjfA1 LEU 24 HB3 -0.02 0.05 0.04 -0.04 1.64 1.67 3mjfA1 LEU 24 HG -0.04 -0.07 -0.02 -0.04 1.64 1.48 3mjfA1 LEU 24 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 3mjfA1 LEU 24 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 3mjfA1 ALA 25 H -0.03 0.44 -0.41 -0.55 8.40 7.86 3mjfA1 ALA 25 HA -0.00 0.09 0.74 -0.75 4.34 4.41 3mjfA1 ALA 25 HB3 -0.02 0.01 -0.08 -0.04 1.41 1.28 3mjfA1 ASP 26 H 0.00 0.16 0.04 -0.55 8.40 8.05 3mjfA1 ASP 26 HA -0.02 0.16 0.72 -0.75 4.63 4.74 3mjfA1 ASP 26 HB2 0.00 0.06 -0.08 -0.04 2.71 2.65 3mjfA1 ASP 26 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 3mjfA1 LYS 27 H -0.00 0.18 0.14 -0.55 8.42 8.18 3mjfA1 LYS 27 HA -0.13 0.20 0.75 -0.75 4.32 4.38 3mjfA1 LYS 27 HB2 -0.04 0.03 0.09 -0.04 1.87 1.91 3mjfA1 LYS 27 HB3 -0.53 -0.02 -0.04 -0.04 1.79 1.17 3mjfA1 LYS 27 HG2 -0.08 0.06 -0.04 -0.04 1.46 1.36 3mjfA1 LYS 27 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.35 3mjfA1 LYS 27 HD2 0.16 0.03 -0.02 -0.04 1.69 1.82 3mjfA1 LYS 27 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 3mjfA1 LYS 27 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.94 3mjfA1 LYS 27 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 3mjfA1 ILE 28 H -0.22 0.31 0.18 -0.55 8.25 7.98 3mjfA1 ILE 28 HA -0.01 0.00 1.01 -0.75 4.18 4.42 3mjfA1 ILE 28 HB -0.04 0.00 0.17 -0.04 1.89 1.98 3mjfA1 ILE 28 HG12 0.00 -0.03 -0.21 -0.04 1.49 1.20 3mjfA1 ILE 28 HG13 -0.04 0.00 -0.49 -0.04 1.21 0.64 3mjfA1 ILE 28 HG23 0.04 -0.03 -0.17 -0.04 0.93 0.74 3mjfA1 ILE 28 HD13 -0.02 0.02 -0.29 -0.04 0.88 0.56 3mjfA1 TYR 29 H 0.21 0.79 0.37 -0.55 8.29 9.11 3mjfA1 TYR 29 HA 0.02 0.30 1.06 -0.75 4.56 5.19 3mjfA1 TYR 29 HB2 0.12 -0.04 0.09 -0.04 3.06 3.19 3mjfA1 TYR 29 HB3 -0.08 -0.04 -0.01 -0.04 2.98 2.80 3mjfA1 TYR 29 HD2 0.14 0.11 -0.12 -0.04 7.15 7.24 3mjfA1 TYR 29 HE2 0.17 0.07 -0.10 -0.04 6.85 6.96 3mjfA1 VAL 30 H 0.06 0.61 0.23 -0.55 8.24 8.60 3mjfA1 VAL 30 HA 0.03 0.29 0.98 -0.75 4.13 4.68 3mjfA1 VAL 30 HB -0.01 -0.05 -0.04 -0.04 2.12 1.97 3mjfA1 VAL 30 HG13 0.00 -0.04 -0.15 -0.04 0.97 0.75 3mjfA1 VAL 30 HG23 0.04 0.02 -0.29 -0.04 0.95 0.68 3mjfA1 ALA 31 H -0.04 0.63 0.33 -0.55 8.40 8.77 3mjfA1 ALA 31 HA -0.12 0.29 1.07 -0.75 4.34 4.83 3mjfA1 ALA 31 HB3 -0.16 0.01 0.05 -0.04 1.41 1.26 3mjfA1 PRO 32 HA -0.08 0.39 0.65 -0.51 4.44 4.89 3mjfA1 PRO 32 HB2 -0.05 0.05 0.03 -0.04 2.28 2.27 3mjfA1 PRO 32 HB3 -0.05 -0.01 0.03 -0.04 2.02 1.95 3mjfA1 PRO 32 HG2 -0.04 0.18 0.02 -0.04 2.03 2.15 3mjfA1 PRO 32 HG3 -0.04 -0.12 0.07 -0.04 2.03 1.91 3mjfA1 PRO 32 HD2 -0.04 -0.09 0.29 -0.04 3.68 3.80 3mjfA1 PRO 32 HD3 -0.04 -0.06 0.19 -0.04 3.65 3.70 3mjfA1 GLY 33 H -0.04 0.39 -0.05 -0.55 8.43 8.18 3mjfA1 GLY 33 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.73 3mjfA1 GLY 33 HA3 -0.05 0.13 0.43 -0.51 4.01 4.00 3mjfA1 ASN 34 H -0.10 0.05 0.18 -0.55 8.53 8.12 3mjfA1 ASN 34 HA -0.06 0.26 0.75 -0.75 4.76 4.96 3mjfA1 ASN 34 HB2 -0.03 0.09 0.33 -0.04 2.88 3.23 3mjfA1 ASN 34 HB3 -0.04 0.21 0.00 -0.04 2.79 2.92 3mjfA1 ASN 34 HD21 0.06 0.15 -0.24 -0.04 7.03 6.96 3mjfA1 ASN 34 HD22 0.01 0.37 -0.17 -0.04 7.74 7.90 3mjfA1 ALA 35 H -0.04 0.39 -0.08 -0.55 8.40 8.12 3mjfA1 ALA 35 HA -0.14 0.13 0.34 -0.75 4.34 3.91 3mjfA1 ALA 35 HB3 -0.03 -0.01 -0.25 -0.04 1.41 1.08 3mjfA1 GLY 36 H -0.29 0.05 -0.25 -0.55 8.43 7.40 3mjfA1 GLY 36 HA2 -0.98 0.18 0.34 -0.51 4.01 3.04 3mjfA1 GLY 36 HA3 -0.78 -0.03 0.24 -0.51 4.01 2.93 3mjfA1 THR 37 H -0.37 -0.05 -0.22 -0.55 8.28 7.10 3mjfA1 THR 37 HA -0.27 0.15 0.56 -0.75 4.39 4.08 3mjfA1 THR 37 HB -0.08 0.11 -0.07 -0.04 4.32 4.25 3mjfA1 THR 37 HG23 -0.14 -0.00 -0.07 -0.04 1.22 0.97 3mjfA1 ALA 38 H -0.17 0.30 -0.20 -0.55 8.40 7.78 3mjfA1 ALA 38 HA -0.07 0.05 0.49 -0.75 4.34 4.06 3mjfA1 ALA 38 HB3 -0.11 0.00 0.10 -0.04 1.41 1.35 3mjfA1 LEU 39 H -0.18 0.39 -0.18 -0.55 8.37 7.86 3mjfA1 LEU 39 HA -0.03 0.04 0.33 -0.75 4.35 3.94 3mjfA1 LEU 39 HB2 -0.18 0.01 0.12 -0.04 1.64 1.55 3mjfA1 LEU 39 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.56 3mjfA1 LEU 39 HG -0.16 0.04 0.04 -0.04 1.64 1.52 3mjfA1 LEU 39 HD13 -0.08 -0.04 -0.10 -0.04 0.93 0.67 3mjfA1 LEU 39 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 3mjfA1 GLU 40 H -0.10 0.20 -0.36 -0.55 8.60 7.80 3mjfA1 GLU 40 HA 0.07 0.01 0.43 -0.75 4.29 4.04 3mjfA1 GLU 40 HB2 0.01 0.11 0.18 -0.04 2.09 2.36 3mjfA1 GLU 40 HB3 0.03 0.06 0.14 -0.04 1.99 2.18 3mjfA1 GLU 40 HG2 0.28 -0.05 -0.06 -0.04 2.34 2.47 3mjfA1 GLU 40 HG3 0.17 -0.10 -0.06 -0.04 2.34 2.30 3mjfA1 PRO 41 HA 0.01 0.18 0.32 -0.51 4.44 4.45 3mjfA1 PRO 41 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 3mjfA1 PRO 41 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 3mjfA1 PRO 41 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 3mjfA1 PRO 41 HG3 0.03 0.02 0.13 -0.04 2.03 2.17 3mjfA1 PRO 41 HD2 0.08 -0.02 0.24 -0.04 3.68 3.94 3mjfA1 PRO 41 HD3 0.05 0.29 0.31 -0.04 3.65 4.25 3mjfA1 THR 42 H 0.04 0.01 -0.32 -0.55 8.28 7.47 3mjfA1 THR 42 HA -0.01 0.16 0.54 -0.75 4.39 4.33 3mjfA1 THR 42 HB -0.02 0.05 0.09 -0.04 4.32 4.41 3mjfA1 THR 42 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.14 3mjfA1 LEU 43 H 0.01 0.42 -0.28 -0.55 8.37 7.97 3mjfA1 LEU 43 HA -0.03 0.26 0.93 -0.75 4.35 4.75 3mjfA1 LEU 43 HB2 0.00 0.21 0.05 -0.04 1.64 1.87 3mjfA1 LEU 43 HB3 0.01 -0.14 -0.12 -0.04 1.64 1.35 3mjfA1 LEU 43 HG 0.10 -0.06 -0.29 -0.04 1.64 1.34 3mjfA1 LEU 43 HD13 0.16 -0.04 -0.13 -0.04 0.93 0.87 3mjfA1 LEU 43 HD23 0.06 0.09 -0.30 -0.04 0.89 0.70 3mjfA1 GLU 44 H -0.06 0.54 0.35 -0.55 8.60 8.89 3mjfA1 GLU 44 HA 0.00 0.23 0.98 -0.75 4.29 4.74 3mjfA1 GLU 44 HB2 -0.05 0.07 -0.06 -0.04 2.09 2.01 3mjfA1 GLU 44 HB3 -0.07 -0.06 0.09 -0.04 1.99 1.91 3mjfA1 GLU 44 HG2 0.20 0.00 -0.29 -0.04 2.34 2.22 3mjfA1 GLU 44 HG3 0.08 0.03 0.03 -0.04 2.34 2.43 3mjfA1 ASN 45 H -0.00 0.22 0.09 -0.55 8.53 8.29 3mjfA1 ASN 45 HA -0.02 0.15 0.66 -0.75 4.76 4.80 3mjfA1 ASN 45 HB2 -0.03 -0.01 0.08 -0.04 2.88 2.87 3mjfA1 ASN 45 HB3 -0.05 0.10 -0.04 -0.04 2.79 2.76 3mjfA1 ASN 45 HD21 -0.09 0.10 0.06 -0.04 7.03 7.06 3mjfA1 ASN 45 HD22 -0.06 -0.00 -0.04 -0.04 7.74 7.59 3mjfA1 VAL 46 H -0.09 0.59 0.33 -0.55 8.24 8.51 3mjfA1 VAL 46 HA -0.12 0.00 0.79 -0.75 4.13 4.04 3mjfA1 VAL 46 HB -0.40 0.00 0.01 -0.04 2.12 1.69 3mjfA1 VAL 46 HG13 -0.68 -0.01 -0.19 -0.04 0.97 0.05 3mjfA1 VAL 46 HG23 -0.50 0.01 -0.19 -0.04 0.95 0.23 3mjfA1 ASP 47 H -0.08 0.24 0.05 -0.55 8.40 8.06 3mjfA1 ASP 47 HA -0.06 0.12 0.49 -0.75 4.63 4.42 3mjfA1 ASP 47 HB2 -0.04 0.05 0.08 -0.04 2.71 2.77 3mjfA1 ASP 47 HB3 -0.04 0.02 0.20 -0.04 2.70 2.85 3mjfA1 ILE 48 H -0.10 0.62 0.18 -0.55 8.25 8.40 3mjfA1 ILE 48 HA -0.05 0.10 0.74 -0.75 4.18 4.22 3mjfA1 ILE 48 HB -0.15 0.01 -0.09 -0.04 1.89 1.62 3mjfA1 ILE 48 HG12 -0.04 0.03 -0.13 -0.04 1.49 1.30 3mjfA1 ILE 48 HG13 -0.13 -0.10 -0.76 -0.04 1.21 0.19 3mjfA1 ILE 48 HG23 -0.02 0.03 -0.20 -0.04 0.93 0.69 3mjfA1 ILE 48 HD13 -0.17 0.03 -0.21 -0.04 0.88 0.49 3mjfA1 ALA 49 H -0.03 0.13 0.09 -0.55 8.40 8.05 3mjfA1 ALA 49 HA -0.03 0.12 0.46 -0.75 4.34 4.14 3mjfA1 ALA 49 HB3 -0.02 0.00 0.04 -0.04 1.41 1.40 3mjfA1 ALA 50 H -0.02 0.14 0.17 -0.55 8.40 8.14 3mjfA1 ALA 50 HA -0.03 0.24 0.27 -0.75 4.34 4.06 3mjfA1 ALA 50 HB3 -0.02 0.00 0.12 -0.04 1.41 1.46 3mjfA1 THR 51 H -0.01 0.02 -0.35 -0.55 8.28 7.39 3mjfA1 THR 51 HA -0.01 0.21 0.71 -0.75 4.39 4.55 3mjfA1 THR 51 HB -0.00 0.07 0.10 -0.04 4.32 4.44 3mjfA1 THR 51 HG23 -0.01 -0.00 -0.22 -0.04 1.22 0.95 3mjfA1 ASP 52 H -0.00 0.53 -0.42 -0.55 8.40 7.96 3mjfA1 ASP 52 HA 0.01 0.17 0.73 -0.75 4.63 4.78 3mjfA1 ASP 52 HB2 -0.00 0.00 0.05 -0.04 2.71 2.72 3mjfA1 ASP 52 HB3 0.00 0.17 0.18 -0.04 2.70 3.01 3mjfA1 ILE 53 H 0.03 0.35 0.01 -0.55 8.25 8.08 3mjfA1 ILE 53 HA 0.10 0.00 0.14 -0.75 4.18 3.66 3mjfA1 ILE 53 HB 0.05 0.00 0.04 -0.04 1.89 1.94 3mjfA1 ILE 53 HG12 0.02 0.09 -0.04 -0.04 1.49 1.52 3mjfA1 ILE 53 HG13 0.03 0.00 -0.14 -0.04 1.21 1.06 3mjfA1 ILE 53 HG23 0.13 0.03 -0.09 -0.04 0.93 0.95 3mjfA1 ILE 53 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.68 3mjfA1 ALA 54 H 0.03 0.14 -0.11 -0.55 8.40 7.92 3mjfA1 ALA 54 HA 0.03 0.15 0.41 -0.75 4.34 4.17 3mjfA1 ALA 54 HB3 0.02 0.04 0.04 -0.04 1.41 1.46 3mjfA1 GLY 55 H 0.03 0.03 -0.31 -0.55 8.43 7.64 3mjfA1 GLY 55 HA2 0.04 0.11 0.41 -0.51 4.01 4.06 3mjfA1 GLY 55 HA3 0.03 0.04 0.27 -0.51 4.01 3.84 3mjfA1 LEU 56 H 0.08 0.48 -0.18 -0.55 8.37 8.21 3mjfA1 LEU 56 HA 0.14 0.06 0.30 -0.75 4.35 4.09 3mjfA1 LEU 56 HB2 0.24 0.00 0.03 -0.04 1.64 1.86 3mjfA1 LEU 56 HB3 0.32 0.01 -0.12 -0.04 1.64 1.81 3mjfA1 LEU 56 HG 0.04 0.07 -0.07 -0.04 1.64 1.64 3mjfA1 LEU 56 HD13 0.01 -0.05 -0.21 -0.04 0.93 0.64 3mjfA1 LEU 56 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.69 3mjfA1 LEU 57 H 0.11 0.61 -0.10 -0.55 8.37 8.45 3mjfA1 LEU 57 HA -0.51 0.00 0.48 -0.75 4.35 3.57 3mjfA1 LEU 57 HB2 -0.07 0.00 0.04 -0.04 1.64 1.57 3mjfA1 LEU 57 HB3 -0.05 0.00 0.10 -0.04 1.64 1.65 3mjfA1 LEU 57 HG -0.17 0.02 -0.15 -0.04 1.64 1.29 3mjfA1 LEU 57 HD13 -0.56 0.02 -0.04 -0.04 0.93 0.31 3mjfA1 LEU 57 HD23 -0.06 0.03 -0.08 -0.04 0.89 0.73 3mjfA1 ALA 58 H 0.01 0.59 -0.17 -0.55 8.40 8.28 3mjfA1 ALA 58 HA -0.03 0.07 0.34 -0.75 4.34 3.96 3mjfA1 ALA 58 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 3mjfA1 PHE 59 H 0.16 0.44 -0.29 -0.55 8.34 8.10 3mjfA1 PHE 59 HA -0.02 0.04 0.40 -0.75 4.62 4.29 3mjfA1 PHE 59 HB2 -0.11 -0.01 0.04 -0.04 3.15 3.03 3mjfA1 PHE 59 HB3 -0.05 0.09 0.11 -0.04 3.06 3.16 3mjfA1 PHE 59 HD2 -0.27 0.01 -0.15 -0.04 7.28 6.82 3mjfA1 PHE 59 HE2 -0.75 0.02 -0.14 -0.04 7.38 6.47 3mjfA1 PHE 59 HZ -2.19 0.05 -0.12 -0.04 7.32 5.03 3mjfA1 ALA 60 H 0.08 0.50 -0.15 -0.55 8.40 8.29 3mjfA1 ALA 60 HA -0.05 0.01 0.23 -0.75 4.34 3.77 3mjfA1 ALA 60 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 3mjfA1 GLN 61 H -0.12 0.54 -0.23 -0.55 8.47 8.11 3mjfA1 GLN 61 HA -0.10 0.11 0.59 -0.75 4.36 4.20 3mjfA1 GLN 61 HB2 -0.08 0.02 0.07 -0.04 2.15 2.12 3mjfA1 GLN 61 HB3 -0.08 -0.04 0.07 -0.04 2.02 1.93 3mjfA1 GLN 61 HG2 -0.12 0.06 0.01 -0.04 2.40 2.31 3mjfA1 GLN 61 HG3 -0.18 0.07 0.02 -0.04 2.39 2.25 3mjfA1 GLN 61 HE21 -0.07 -0.06 -0.02 -0.04 6.97 6.78 3mjfA1 GLN 61 HE22 -0.09 0.12 0.02 -0.04 7.69 7.70 3mjfA1 SER 62 H -0.12 0.32 -0.43 -0.55 8.46 7.68 3mjfA1 SER 62 HA -0.12 0.19 0.90 -0.75 4.49 4.70 3mjfA1 SER 62 HB2 -0.11 -0.08 0.10 -0.04 3.95 3.82 3mjfA1 SER 62 HB3 -0.05 -0.02 0.00 -0.04 3.93 3.82 3mjfA1 HIS 63 H -0.21 0.32 -0.08 -0.55 8.41 7.90 3mjfA1 HIS 63 HA -0.21 0.16 0.76 -0.75 4.63 4.59 3mjfA1 HIS 63 HB2 -1.18 0.13 0.01 -0.04 3.26 2.17 3mjfA1 HIS 63 HB3 -0.55 -0.03 0.07 -0.04 3.20 2.66 3mjfA1 HIS 63 HD2 -0.13 -0.00 -0.04 -0.04 6.97 6.75 3mjfA1 HIS 63 HE1 -0.07 -0.06 -0.08 -0.04 7.75 7.49 3mjfA1 ASP 64 H -0.10 0.13 -0.28 -0.55 8.40 7.61 3mjfA1 ASP 64 HA -0.04 0.05 0.24 -0.75 4.63 4.13 3mjfA1 ASP 64 HB2 -0.04 -0.04 -0.13 -0.04 2.71 2.45 3mjfA1 ASP 64 HB3 -0.00 0.11 -0.10 -0.04 2.70 2.66 3mjfA1 ILE 65 H -0.02 0.31 -0.09 -0.55 8.25 7.90 3mjfA1 ILE 65 HA 0.10 0.21 0.55 -0.75 4.18 4.29 3mjfA1 ILE 65 HB 0.09 -0.05 0.06 -0.04 1.89 1.95 3mjfA1 ILE 65 HG12 -0.08 -0.01 -0.22 -0.04 1.49 1.14 3mjfA1 ILE 65 HG13 0.17 -0.15 -0.20 -0.04 1.21 0.99 3mjfA1 ILE 65 HG23 0.19 -0.03 -0.35 -0.04 0.93 0.70 3mjfA1 ILE 65 HD13 0.21 0.03 -0.37 -0.04 0.88 0.72 3mjfA1 GLY 66 H 0.07 0.62 0.37 -0.55 8.43 8.95 3mjfA1 GLY 66 HA2 0.04 0.02 0.43 -0.51 4.01 3.99 3mjfA1 GLY 66 HA3 0.04 0.06 0.33 -0.51 4.01 3.93 3mjfA1 LEU 67 H 0.09 0.35 0.10 -0.55 8.37 8.37 3mjfA1 LEU 67 HA 0.08 0.23 0.69 -0.75 4.35 4.60 3mjfA1 LEU 67 HB2 0.04 0.09 -0.24 -0.04 1.64 1.49 3mjfA1 LEU 67 HB3 0.05 -0.05 -0.03 -0.04 1.64 1.56 3mjfA1 LEU 67 HG 0.06 -0.06 -0.45 -0.04 1.64 1.15 3mjfA1 LEU 67 HD13 0.05 0.02 -0.20 -0.04 0.93 0.75 3mjfA1 LEU 67 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.65 3mjfA1 THR 68 H 0.11 0.62 0.28 -0.55 8.28 8.74 3mjfA1 THR 68 HA 0.10 0.27 1.01 -0.75 4.39 5.02 3mjfA1 THR 68 HB 0.03 0.01 0.05 -0.04 4.32 4.37 3mjfA1 THR 68 HG23 -0.18 -0.04 -0.20 -0.04 1.22 0.76 3mjfA1 ILE 69 H 0.07 0.70 0.39 -0.55 8.25 8.87 3mjfA1 ILE 69 HA 0.15 0.19 0.98 -0.75 4.18 4.75 3mjfA1 ILE 69 HB 0.13 -0.06 0.07 -0.04 1.89 2.00 3mjfA1 ILE 69 HG12 0.12 0.05 -0.12 -0.04 1.49 1.50 3mjfA1 ILE 69 HG13 0.09 -0.02 -0.46 -0.04 1.21 0.79 3mjfA1 ILE 69 HG23 0.32 -0.00 -0.18 -0.04 0.93 1.03 3mjfA1 ILE 69 HD13 0.08 -0.00 -0.17 -0.04 0.88 0.75 3mjfA1 VAL 70 H 0.09 0.61 0.22 -0.55 8.24 8.60 3mjfA1 VAL 70 HA 0.01 0.01 0.90 -0.75 4.13 4.31 3mjfA1 VAL 70 HB -0.03 0.07 0.09 -0.04 2.12 2.21 3mjfA1 VAL 70 HG13 -0.04 -0.03 -0.14 -0.04 0.97 0.72 3mjfA1 VAL 70 HG23 -0.13 0.00 -0.24 -0.04 0.95 0.54 3mjfA1 GLY 71 H 0.04 0.38 0.29 -0.55 8.43 8.60 3mjfA1 GLY 71 HA2 0.12 0.17 0.66 -0.51 4.01 4.46 3mjfA1 GLY 71 HA3 0.04 -0.10 0.35 -0.51 4.01 3.79 3mjfA1 PRO 72 HA -0.01 0.15 0.40 -0.51 4.44 4.46 3mjfA1 PRO 72 HB2 -0.02 -0.09 0.03 -0.04 2.28 2.16 3mjfA1 PRO 72 HB3 -0.03 -0.03 0.08 -0.04 2.02 2.01 3mjfA1 PRO 72 HG2 -0.01 0.03 -0.04 -0.04 2.03 1.97 3mjfA1 PRO 72 HG3 -0.02 -0.07 0.10 -0.04 2.03 1.99 3mjfA1 PRO 72 HD2 -0.00 0.17 0.22 -0.04 3.68 4.03 3mjfA1 PRO 72 HD3 -0.00 0.07 0.34 -0.04 3.65 4.02 3mjfA1 GLU 73 H -0.01 0.09 0.17 -0.55 8.60 8.30 3mjfA1 GLU 73 HA 0.01 0.16 0.33 -0.75 4.29 4.04 3mjfA1 GLU 73 HB2 0.01 -0.03 0.14 -0.04 2.09 2.17 3mjfA1 GLU 73 HB3 -0.00 -0.04 0.14 -0.04 1.99 2.04 3mjfA1 GLU 73 HG2 -0.00 0.00 -0.26 -0.04 2.34 2.04 3mjfA1 GLU 73 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 3mjfA1 ALA 74 H -0.01 0.03 -0.06 -0.55 8.40 7.81 3mjfA1 ALA 74 HA -0.01 0.08 0.30 -0.75 4.34 3.95 3mjfA1 ALA 74 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 3mjfA1 PRO 75 HA -0.02 0.07 0.41 -0.51 4.44 4.39 3mjfA1 PRO 75 HB2 -0.06 -0.00 -0.05 -0.04 2.28 2.12 3mjfA1 PRO 75 HB3 -0.04 0.44 0.11 -0.04 2.02 2.50 3mjfA1 PRO 75 HG2 -0.03 0.20 -0.04 -0.04 2.03 2.12 3mjfA1 PRO 75 HG3 -0.03 0.00 -0.03 -0.04 2.03 1.93 3mjfA1 PRO 75 HD2 -0.02 0.01 -0.41 -0.04 3.68 3.22 3mjfA1 PRO 75 HD3 -0.02 0.01 -0.08 -0.04 3.65 3.52 3mjfA1 LEU 76 H -0.03 0.32 -0.33 -0.55 8.37 7.77 3mjfA1 LEU 76 HA -0.07 -0.04 0.39 -0.75 4.35 3.88 3mjfA1 LEU 76 HB2 -0.03 0.08 0.15 -0.04 1.64 1.79 3mjfA1 LEU 76 HB3 -0.07 0.04 -0.00 -0.04 1.64 1.57 3mjfA1 LEU 76 HG -0.03 0.03 -0.02 -0.04 1.64 1.58 3mjfA1 LEU 76 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 3mjfA1 LEU 76 HD23 -0.10 0.02 -0.03 -0.04 0.89 0.73 3mjfA1 VAL 77 H -0.03 0.52 -0.04 -0.55 8.24 8.14 3mjfA1 VAL 77 HA -0.05 0.08 0.41 -0.75 4.13 3.82 3mjfA1 VAL 77 HB -0.03 0.00 0.11 -0.04 2.12 2.16 3mjfA1 VAL 77 HG13 -0.03 0.02 -0.01 -0.04 0.97 0.91 3mjfA1 VAL 77 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 3mjfA1 ILE 78 H -0.03 0.22 -0.49 -0.55 8.25 7.40 3mjfA1 ILE 78 HA -0.02 0.24 0.94 -0.75 4.18 4.59 3mjfA1 ILE 78 HB -0.00 -0.02 0.16 -0.04 1.89 1.99 3mjfA1 ILE 78 HG12 -0.01 0.18 0.09 -0.04 1.49 1.70 3mjfA1 ILE 78 HG13 -0.01 -0.01 -0.12 -0.04 1.21 1.03 3mjfA1 ILE 78 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.83 3mjfA1 ILE 78 HD13 -0.00 -0.05 0.03 -0.04 0.88 0.82 3mjfA1 GLY 79 H -0.04 0.41 -0.20 -0.55 8.43 8.06 3mjfA1 GLY 79 HA2 -0.04 -0.10 0.37 -0.51 4.01 3.73 3mjfA1 GLY 79 HA3 -0.01 0.13 0.38 -0.51 4.01 4.00 3mjfA1 VAL 80 H -0.04 0.57 0.09 -0.55 8.24 8.31 3mjfA1 VAL 80 HA 0.04 0.04 0.44 -0.75 4.13 3.90 3mjfA1 VAL 80 HB -0.05 0.04 0.05 -0.04 2.12 2.11 3mjfA1 VAL 80 HG13 -0.14 0.03 -0.25 -0.04 0.97 0.57 3mjfA1 VAL 80 HG23 -0.24 -0.00 -0.10 -0.04 0.95 0.57 3mjfA1 VAL 81 H -0.07 0.13 -0.24 -0.55 8.24 7.50 3mjfA1 VAL 81 HA -0.07 0.13 0.23 -0.75 4.13 3.68 3mjfA1 VAL 81 HB -0.10 -0.06 -0.15 -0.04 2.12 1.77 3mjfA1 VAL 81 HG13 -0.08 0.06 -0.28 -0.04 0.97 0.62 3mjfA1 VAL 81 HG23 -0.15 -0.02 -0.38 -0.04 0.95 0.36 3mjfA1 ASP 82 H -0.02 -0.03 -0.20 -0.55 8.40 7.61 3mjfA1 ASP 82 HA 0.01 0.10 0.30 -0.75 4.63 4.28 3mjfA1 ASP 82 HB2 0.01 0.16 0.14 -0.04 2.71 2.97 3mjfA1 ASP 82 HB3 0.00 0.07 0.05 -0.04 2.70 2.78 3mjfA1 ALA 83 H 0.07 0.42 -0.25 -0.55 8.40 8.09 3mjfA1 ALA 83 HA 0.05 0.04 0.40 -0.75 4.34 4.08 3mjfA1 ALA 83 HB3 0.12 0.01 0.06 -0.04 1.41 1.55 3mjfA1 PHE 84 H 0.34 0.54 -0.10 -0.55 8.34 8.58 3mjfA1 PHE 84 HA 0.01 0.01 0.37 -0.75 4.62 4.25 3mjfA1 PHE 84 HB2 0.00 0.05 0.06 -0.04 3.15 3.22 3mjfA1 PHE 84 HB3 0.01 0.13 -0.19 -0.04 3.06 2.96 3mjfA1 PHE 84 HD2 0.02 0.07 -0.14 -0.04 7.28 7.19 3mjfA1 PHE 84 HE2 0.04 -0.04 -0.17 -0.04 7.38 7.16 3mjfA1 PHE 84 HZ 0.06 0.02 -0.32 -0.04 7.32 7.04 3mjfA1 ARG 85 H 0.12 0.59 -0.12 -0.55 8.46 8.49 3mjfA1 ARG 85 HA 0.06 0.18 0.50 -0.75 4.34 4.33 3mjfA1 ARG 85 HB2 0.03 -0.02 0.12 -0.04 1.90 1.98 3mjfA1 ARG 85 HB3 0.02 -0.02 0.05 -0.04 1.80 1.81 3mjfA1 ARG 85 HG2 0.05 0.12 0.07 -0.04 1.67 1.86 3mjfA1 ARG 85 HG3 0.05 0.05 0.07 -0.04 1.67 1.80 3mjfA1 ARG 85 HD2 -0.01 -0.14 -0.05 -0.04 3.22 2.98 3mjfA1 ARG 85 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 3mjfA1 ALA 86 H 0.04 0.47 -0.19 -0.55 8.40 8.17 3mjfA1 ALA 86 HA 0.01 0.02 0.40 -0.75 4.34 4.01 3mjfA1 ALA 86 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 3mjfA1 ALA 87 H -0.00 0.29 -0.50 -0.55 8.40 7.64 3mjfA1 ALA 87 HA -0.03 0.08 0.64 -0.75 4.34 4.27 3mjfA1 ALA 87 HB3 -0.10 -0.01 0.09 -0.04 1.41 1.35 3mjfA1 GLY 88 H 0.00 0.43 -0.37 -0.55 8.43 7.95 3mjfA1 GLY 88 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 3mjfA1 GLY 88 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 3mjfA1 LEU 89 H 0.02 0.47 -0.08 -0.55 8.37 8.23 3mjfA1 LEU 89 HA 0.03 0.18 0.57 -0.75 4.35 4.37 3mjfA1 LEU 89 HB2 0.07 -0.09 -0.07 -0.04 1.64 1.50 3mjfA1 LEU 89 HB3 0.14 0.03 -0.16 -0.04 1.64 1.61 3mjfA1 LEU 89 HG -0.10 0.11 -0.26 -0.04 1.64 1.35 3mjfA1 LEU 89 HD13 -0.50 -0.05 -0.08 -0.04 0.93 0.25 3mjfA1 LEU 89 HD23 -0.05 0.02 -0.12 -0.04 0.89 0.70 3mjfA1 ALA 90 H 0.08 0.26 0.12 -0.55 8.40 8.31 3mjfA1 ALA 90 HA 0.07 0.08 0.53 -0.75 4.34 4.26 3mjfA1 ALA 90 HB3 0.05 0.08 0.14 -0.04 1.41 1.64 3mjfA1 ILE 91 H 0.07 0.30 0.18 -0.55 8.25 8.25 3mjfA1 ILE 91 HA 0.07 0.21 0.89 -0.75 4.18 4.60 3mjfA1 ILE 91 HB 0.10 0.04 -0.40 -0.04 1.89 1.59 3mjfA1 ILE 91 HG12 -0.12 -0.04 -0.43 -0.04 1.49 0.87 3mjfA1 ILE 91 HG13 -0.11 0.05 -0.23 -0.04 1.21 0.89 3mjfA1 ILE 91 HG23 0.04 0.03 -0.05 -0.04 0.93 0.91 3mjfA1 ILE 91 HD13 -0.60 -0.04 -0.30 -0.04 0.88 -0.10 3mjfA1 PHE 92 H 0.13 0.68 0.28 -0.55 8.34 8.88 3mjfA1 PHE 92 HA -0.09 0.20 0.83 -0.75 4.62 4.80 3mjfA1 PHE 92 HB2 -0.07 0.10 -0.00 -0.04 3.15 3.14 3mjfA1 PHE 92 HB3 -0.07 -0.11 0.24 -0.04 3.06 3.09 3mjfA1 PHE 92 HD2 -0.21 0.01 -0.12 -0.04 7.28 6.93 3mjfA1 PHE 92 HE2 -0.99 0.08 -0.12 -0.04 7.38 6.30 3mjfA1 PHE 92 HZ -0.40 0.21 -0.37 -0.04 7.32 6.73 3mjfA1 GLY 93 H -0.39 0.45 0.07 -0.55 8.43 8.01 3mjfA1 GLY 93 HA2 -0.41 0.02 0.45 -0.51 4.01 3.56 3mjfA1 GLY 93 HA3 -0.21 -0.04 0.33 -0.51 4.01 3.58 3mjfA1 PRO 94 HA -0.45 0.08 0.74 -0.51 4.44 4.29 3mjfA1 PRO 94 HB2 -0.36 -0.05 -0.14 -0.04 2.28 1.69 3mjfA1 PRO 94 HB3 -1.06 0.13 0.04 -0.04 2.02 1.10 3mjfA1 PRO 94 HG2 -0.16 -0.12 0.05 -0.04 2.03 1.76 3mjfA1 PRO 94 HG3 -0.15 0.03 0.01 -0.04 2.03 1.88 3mjfA1 PRO 94 HD2 -0.18 0.01 0.25 -0.04 3.68 3.72 3mjfA1 PRO 94 HD3 -0.34 0.26 0.24 -0.04 3.65 3.77 3mjfA1 THR 95 H -0.22 0.24 0.19 -0.55 8.28 7.95 3mjfA1 THR 95 HA -0.10 0.01 0.55 -0.75 4.39 4.09 3mjfA1 THR 95 HB -0.07 -0.08 0.17 -0.04 4.32 4.30 3mjfA1 THR 95 HG23 -0.08 0.08 0.06 -0.04 1.22 1.24 3mjfA1 GLN 96 H -0.06 0.09 0.19 -0.55 8.47 8.14 3mjfA1 GLN 96 HA -0.08 0.00 0.48 -0.75 4.36 4.01 3mjfA1 GLN 96 HB2 -0.04 0.00 0.08 -0.04 2.15 2.15 3mjfA1 GLN 96 HB3 -0.04 0.00 0.11 -0.04 2.02 2.05 3mjfA1 GLN 96 HG2 -0.05 0.00 -0.24 -0.04 2.40 2.06 3mjfA1 GLN 96 HG3 -0.05 0.00 0.01 -0.04 2.39 2.31 3mjfA1 GLN 96 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 3mjfA1 GLN 96 HE22 -0.02 0.37 0.10 -0.04 7.69 8.09 3mjfA1 ALA 97 H -0.06 0.11 -0.17 -0.55 8.40 7.72 3mjfA1 ALA 97 HA -0.09 0.11 0.41 -0.75 4.34 4.01 3mjfA1 ALA 97 HB3 -0.03 0.04 0.02 -0.04 1.41 1.41 3mjfA1 ALA 98 H -0.11 0.01 -0.27 -0.55 8.40 7.48 3mjfA1 ALA 98 HA -0.06 0.20 0.44 -0.75 4.34 4.16 3mjfA1 ALA 98 HB3 -0.20 0.05 0.01 -0.04 1.41 1.22 3mjfA1 ALA 99 H -0.15 0.55 -0.36 -0.55 8.40 7.90 3mjfA1 ALA 99 HA -0.05 0.01 0.36 -0.75 4.34 3.91 3mjfA1 ALA 99 HB3 -0.09 0.02 -0.07 -0.04 1.41 1.23 3mjfA1 GLN 100 H -0.29 0.44 -0.60 -0.55 8.47 7.47 3mjfA1 GLN 100 HA -0.27 -0.06 0.41 -0.75 4.36 3.69 3mjfA1 GLN 100 HB2 -1.28 0.22 0.05 -0.04 2.15 1.09 3mjfA1 GLN 100 HB3 -1.29 -0.12 0.04 -0.04 2.02 0.61 3mjfA1 GLN 100 HG2 -0.24 -0.10 0.04 -0.04 2.40 2.06 3mjfA1 GLN 100 HG3 -0.28 0.17 0.13 -0.04 2.39 2.37 3mjfA1 GLN 100 HE21 0.07 -0.03 0.01 -0.04 6.97 6.98 3mjfA1 GLN 100 HE22 -0.20 0.48 0.17 -0.04 7.69 8.10 3mjfA1 LEU 101 H -0.29 0.55 -0.34 -0.55 8.37 7.74 3mjfA1 LEU 101 HA 0.10 0.04 0.36 -0.75 4.35 4.10 3mjfA1 LEU 101 HB2 -0.17 0.10 0.07 -0.04 1.64 1.59 3mjfA1 LEU 101 HB3 -0.11 0.06 0.03 -0.04 1.64 1.57 3mjfA1 LEU 101 HG -0.45 -0.11 -0.12 -0.04 1.64 0.92 3mjfA1 LEU 101 HD13 -0.38 -0.00 0.01 -0.04 0.93 0.51 3mjfA1 LEU 101 HD23 -0.85 0.03 -0.10 -0.04 0.89 -0.07 3mjfA1 GLU 102 H -0.00 0.26 -0.24 -0.55 8.60 8.07 3mjfA1 GLU 102 HA 0.14 0.00 0.69 -0.75 4.29 4.37 3mjfA1 GLU 102 HB2 0.09 0.10 0.03 -0.04 2.09 2.27 3mjfA1 GLU 102 HB3 0.13 0.00 -0.04 -0.04 1.99 2.03 3mjfA1 GLU 102 HG2 0.21 -0.10 -0.30 -0.04 2.34 2.12 3mjfA1 GLU 102 HG3 0.08 0.00 -0.23 -0.04 2.34 2.15 3mjfA1 GLY 103 H -0.03 0.43 -0.06 -0.55 8.43 8.22 3mjfA1 GLY 103 HA2 0.02 0.02 0.62 -0.51 4.01 4.16 3mjfA1 GLY 103 HA3 -0.02 0.06 0.27 -0.51 4.01 3.81 3mjfA1 SER 104 H 0.01 0.56 -0.00 -0.55 8.46 8.49 3mjfA1 SER 104 HA 0.05 0.16 1.00 -0.75 4.49 4.95 3mjfA1 SER 104 HB2 0.02 0.09 0.01 -0.04 3.95 4.03 3mjfA1 SER 104 HB3 0.07 0.20 0.22 -0.04 3.93 4.38 3mjfA1 LYS 105 H 0.06 0.21 0.11 -0.55 8.42 8.24 3mjfA1 LYS 105 HA 0.08 0.00 0.43 -0.75 4.32 4.07 3mjfA1 LYS 105 HB2 0.04 0.03 0.12 -0.04 1.87 2.02 3mjfA1 LYS 105 HB3 0.02 0.00 0.07 -0.04 1.79 1.84 3mjfA1 LYS 105 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 3mjfA1 LYS 105 HG3 0.03 0.03 0.06 -0.04 1.46 1.54 3mjfA1 LYS 105 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 3mjfA1 LYS 105 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 3mjfA1 LYS 105 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3mjfA1 LYS 105 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 3mjfA1 ALA 106 H 0.07 0.13 -0.06 -0.55 8.40 7.98 3mjfA1 ALA 106 HA 0.04 0.09 0.41 -0.75 4.34 4.13 3mjfA1 ALA 106 HB3 0.07 0.03 0.06 -0.04 1.41 1.52 3mjfA1 PHE 107 H 0.23 0.04 -0.25 -0.55 8.34 7.81 3mjfA1 PHE 107 HA 0.07 0.08 0.34 -0.75 4.62 4.36 3mjfA1 PHE 107 HB2 0.04 -0.05 0.08 -0.04 3.15 3.18 3mjfA1 PHE 107 HB3 0.04 0.20 0.09 -0.04 3.06 3.35 3mjfA1 PHE 107 HD2 0.02 0.02 -0.23 -0.04 7.28 7.05 3mjfA1 PHE 107 HE2 -0.13 0.04 -0.09 -0.04 7.38 7.16 3mjfA1 PHE 107 HZ -0.02 0.09 -0.07 -0.04 7.32 7.28 3mjfA1 THR 108 H 0.27 0.36 -0.26 -0.55 8.28 8.10 3mjfA1 THR 108 HA 0.23 0.08 0.49 -0.75 4.39 4.44 3mjfA1 THR 108 HB 0.18 -0.02 0.19 -0.04 4.32 4.63 3mjfA1 THR 108 HG23 0.29 -0.03 0.00 -0.04 1.22 1.44 3mjfA1 LYS 109 H 0.08 0.50 -0.02 -0.55 8.42 8.43 3mjfA1 LYS 109 HA 0.08 0.00 0.43 -0.75 4.32 4.08 3mjfA1 LYS 109 HB2 0.01 0.00 0.16 -0.04 1.87 1.99 3mjfA1 LYS 109 HB3 0.07 0.00 0.03 -0.04 1.79 1.85 3mjfA1 LYS 109 HG2 -0.08 0.05 0.04 -0.04 1.46 1.42 3mjfA1 LYS 109 HG3 -0.05 0.08 0.08 -0.04 1.46 1.54 3mjfA1 LYS 109 HD2 -0.34 0.00 -0.06 -0.04 1.69 1.25 3mjfA1 LYS 109 HD3 -0.92 0.00 -0.03 -0.04 1.68 0.68 3mjfA1 LYS 109 HE2 -0.13 -0.07 -0.04 -0.04 2.99 2.72 3mjfA1 LYS 109 HE3 -0.28 -0.06 -0.06 -0.04 2.99 2.55 3mjfA1 ASP 110 H 0.05 0.52 -0.23 -0.55 8.40 8.19 3mjfA1 ASP 110 HA 0.04 0.03 0.47 -0.75 4.63 4.41 3mjfA1 ASP 110 HB2 -0.07 0.12 0.15 -0.04 2.71 2.87 3mjfA1 ASP 110 HB3 -0.04 -0.00 0.03 -0.04 2.70 2.65 3mjfA1 PHE 111 H 0.04 0.50 -0.10 -0.55 8.34 8.22 3mjfA1 PHE 111 HA -0.05 0.04 0.43 -0.75 4.62 4.28 3mjfA1 PHE 111 HB2 -0.48 0.01 0.09 -0.04 3.15 2.73 3mjfA1 PHE 111 HB3 -0.04 0.01 0.18 -0.04 3.06 3.16 3mjfA1 PHE 111 HD2 0.04 -0.01 -0.12 -0.04 7.28 7.14 3mjfA1 PHE 111 HE2 -0.04 0.01 -0.03 -0.04 7.38 7.28 3mjfA1 PHE 111 HZ -0.27 0.18 0.13 -0.04 7.32 7.32 3mjfA1 LEU 112 H 0.23 0.66 -0.06 -0.55 8.37 8.66 3mjfA1 LEU 112 HA 0.14 0.03 0.37 -0.75 4.35 4.14 3mjfA1 LEU 112 HB2 0.12 0.04 0.11 -0.04 1.64 1.86 3mjfA1 LEU 112 HB3 0.09 0.11 -0.03 -0.04 1.64 1.78 3mjfA1 LEU 112 HG 0.30 0.09 0.04 -0.04 1.64 2.03 3mjfA1 LEU 112 HD13 0.05 -0.05 -0.14 -0.04 0.93 0.74 3mjfA1 LEU 112 HD23 0.24 0.00 -0.09 -0.04 0.89 1.00 3mjfA1 ALA 113 H 0.04 0.38 -0.32 -0.55 8.40 7.96 3mjfA1 ALA 113 HA -0.00 0.02 0.37 -0.75 4.34 3.97 3mjfA1 ALA 113 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 3mjfA1 ARG 114 H -0.13 0.57 -0.02 -0.55 8.46 8.32 3mjfA1 ARG 114 HA -0.17 0.05 0.35 -0.75 4.34 3.81 3mjfA1 ARG 114 HB2 -0.28 -0.03 0.14 -0.04 1.90 1.69 3mjfA1 ARG 114 HB3 -0.17 -0.07 0.11 -0.04 1.80 1.64 3mjfA1 ARG 114 HG2 -0.26 0.16 0.17 -0.04 1.67 1.70 3mjfA1 ARG 114 HG3 -0.72 0.04 -0.04 -0.04 1.67 0.91 3mjfA1 ARG 114 HD2 -0.18 -0.02 0.00 -0.04 3.22 2.98 3mjfA1 ARG 114 HD3 -0.12 -0.06 -0.01 -0.04 3.22 2.99 3mjfA1 HIS 115 H -0.23 0.37 -0.39 -0.55 8.41 7.62 3mjfA1 HIS 115 HA -0.15 0.17 0.83 -0.75 4.63 4.73 3mjfA1 HIS 115 HB2 -0.41 0.04 0.01 -0.04 3.26 2.87 3mjfA1 HIS 115 HB3 -0.18 -0.01 0.08 -0.04 3.20 3.04 3mjfA1 HIS 115 HD2 -1.63 0.09 0.04 -0.04 6.97 5.43 3mjfA1 HIS 115 HE1 -0.09 -0.01 -0.02 -0.04 7.75 7.60 3mjfA1 ASN 116 H -0.07 0.35 -0.31 -0.55 8.53 7.96 3mjfA1 ASN 116 HA -0.01 0.00 0.32 -0.75 4.76 4.31 3mjfA1 ASN 116 HB2 -0.01 0.00 -0.09 -0.04 2.88 2.74 3mjfA1 ASN 116 HB3 -0.01 0.00 0.17 -0.04 2.79 2.91 3mjfA1 ASN 116 HD21 -0.05 -0.05 -0.04 -0.04 7.03 6.85 3mjfA1 ASN 116 HD22 -0.03 0.02 -0.15 -0.04 7.74 7.53 3mjfA1 ILE 117 H 0.02 0.45 -0.08 -0.55 8.25 8.09 3mjfA1 ILE 117 HA 0.03 0.32 0.77 -0.75 4.18 4.54 3mjfA1 ILE 117 HB 0.10 -0.14 0.09 -0.04 1.89 1.89 3mjfA1 ILE 117 HG12 0.07 0.19 -0.01 -0.04 1.49 1.70 3mjfA1 ILE 117 HG13 0.06 0.07 -0.29 -0.04 1.21 1.01 3mjfA1 ILE 117 HG23 0.08 0.03 -0.07 -0.04 0.93 0.93 3mjfA1 ILE 117 HD13 0.15 -0.03 -0.17 -0.04 0.88 0.79 3mjfA1 PRO 118 HA -0.01 0.01 0.25 -0.51 4.44 4.19 3mjfA1 PRO 118 HB2 -0.04 -0.02 0.12 -0.04 2.28 2.30 3mjfA1 PRO 118 HB3 -0.02 -0.00 0.12 -0.04 2.02 2.07 3mjfA1 PRO 118 HG2 -0.05 -0.09 0.05 -0.04 2.03 1.90 3mjfA1 PRO 118 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 3mjfA1 PRO 118 HD2 -0.00 0.28 0.22 -0.04 3.68 4.13 3mjfA1 PRO 118 HD3 -0.00 0.23 0.28 -0.04 3.65 4.12 3mjfA1 SER 119 H -0.00 0.34 0.25 -0.55 8.46 8.50 3mjfA1 SER 119 HA -0.04 0.04 0.57 -0.75 4.49 4.30 3mjfA1 SER 119 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 3mjfA1 SER 119 HB3 -0.02 0.08 -0.16 -0.04 3.93 3.79 3mjfA1 ALA 120 H 0.00 0.21 0.13 -0.55 8.40 8.20 3mjfA1 ALA 120 HA 0.04 0.03 0.45 -0.75 4.34 4.10 3mjfA1 ALA 120 HB3 0.05 0.00 0.08 -0.04 1.41 1.49 3mjfA1 GLU 121 H 0.08 0.11 0.25 -0.55 8.60 8.49 3mjfA1 GLU 121 HA 0.13 0.12 0.63 -0.75 4.29 4.41 3mjfA1 GLU 121 HB2 0.11 -0.08 0.11 -0.04 2.09 2.19 3mjfA1 GLU 121 HB3 0.11 0.03 0.05 -0.04 1.99 2.14 3mjfA1 GLU 121 HG2 0.05 0.06 0.07 -0.04 2.34 2.48 3mjfA1 GLU 121 HG3 0.05 0.01 0.13 -0.04 2.34 2.49 3mjfA1 TYR 122 H -0.02 0.29 0.26 -0.55 8.29 8.27 3mjfA1 TYR 122 HA 0.13 0.25 0.74 -0.75 4.56 4.92 3mjfA1 TYR 122 HB2 0.03 -0.01 0.07 -0.04 3.06 3.11 3mjfA1 TYR 122 HB3 0.05 0.06 -0.20 -0.04 2.98 2.85 3mjfA1 TYR 122 HD2 -0.01 0.05 -0.13 -0.04 7.15 7.02 3mjfA1 TYR 122 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 3mjfA1 GLN 123 H 0.06 0.62 0.36 -0.55 8.47 8.96 3mjfA1 GLN 123 HA -0.44 0.00 0.61 -0.75 4.36 3.78 3mjfA1 GLN 123 HB2 -0.50 0.00 -0.04 -0.04 2.15 1.58 3mjfA1 GLN 123 HB3 -0.87 0.00 0.02 -0.04 2.02 1.13 3mjfA1 GLN 123 HG2 -0.82 -0.04 -0.03 -0.04 2.40 1.47 3mjfA1 GLN 123 HG3 -1.59 0.14 -0.17 -0.04 2.39 0.73 3mjfA1 GLN 123 HE21 -0.32 -0.03 0.11 -0.04 6.97 6.69 3mjfA1 GLN 123 HE22 -0.64 0.41 0.22 -0.04 7.69 7.64 3mjfA1 ASN 124 H -0.38 0.20 0.20 -0.55 8.53 8.00 3mjfA1 ASN 124 HA -0.09 0.24 1.02 -0.75 4.76 5.17 3mjfA1 ASN 124 HB2 -0.15 -0.02 0.08 -0.04 2.88 2.75 3mjfA1 ASN 124 HB3 -0.05 0.08 0.10 -0.04 2.79 2.88 3mjfA1 ASN 124 HD21 0.12 0.00 -0.03 -0.04 7.03 7.08 3mjfA1 ASN 124 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 3mjfA1 PHE 125 H 0.06 0.76 0.39 -0.55 8.34 9.00 3mjfA1 PHE 125 HA -0.03 0.10 0.81 -0.75 4.62 4.75 3mjfA1 PHE 125 HB2 -0.01 0.03 -0.04 -0.04 3.15 3.09 3mjfA1 PHE 125 HB3 -0.01 -0.07 0.01 -0.04 3.06 2.95 3mjfA1 PHE 125 HD2 -0.05 -0.05 -0.13 -0.04 7.28 7.01 3mjfA1 PHE 125 HE2 -0.27 0.01 -0.14 -0.04 7.38 6.94 3mjfA1 PHE 125 HZ -0.77 0.02 -0.10 -0.04 7.32 6.43 3mjfA1 THR 126 H 0.12 0.07 0.20 -0.55 8.28 8.12 3mjfA1 THR 126 HA 0.10 0.30 0.76 -0.75 4.39 4.80 3mjfA1 THR 126 HB 0.04 0.04 0.15 -0.04 4.32 4.52 3mjfA1 THR 126 HG23 0.04 0.05 -0.01 -0.04 1.22 1.25 3mjfA1 ASP 127 H 0.15 0.02 0.17 -0.55 8.40 8.20 3mjfA1 ASP 127 HA 0.05 0.21 0.91 -0.75 4.63 5.05 3mjfA1 ASP 127 HB2 0.06 0.13 0.10 -0.04 2.71 2.96 3mjfA1 ASP 127 HB3 0.10 -0.04 0.20 -0.04 2.70 2.92 3mjfA1 VAL 128 H 0.03 0.23 0.15 -0.55 8.24 8.10 3mjfA1 VAL 128 HA -0.02 0.15 0.18 -0.75 4.13 3.68 3mjfA1 VAL 128 HB 0.03 0.10 0.05 -0.04 2.12 2.25 3mjfA1 VAL 128 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.90 3mjfA1 VAL 128 HG23 -0.00 0.05 -0.11 -0.04 0.95 0.84 3mjfA1 GLU 129 H 0.01 0.07 -0.16 -0.55 8.60 7.97 3mjfA1 GLU 129 HA -0.02 0.13 0.41 -0.75 4.29 4.06 3mjfA1 GLU 129 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 3mjfA1 GLU 129 HB3 0.00 0.08 0.01 -0.04 1.99 2.04 3mjfA1 GLU 129 HG2 0.01 -0.10 0.01 -0.04 2.34 2.22 3mjfA1 GLU 129 HG3 0.01 0.07 0.01 -0.04 2.34 2.39 3mjfA1 ALA 130 H 0.01 0.06 -0.19 -0.55 8.40 7.73 3mjfA1 ALA 130 HA 0.02 0.10 0.46 -0.75 4.34 4.17 3mjfA1 ALA 130 HB3 0.18 0.03 0.10 -0.04 1.41 1.68 3mjfA1 ALA 131 H -0.25 0.45 -0.25 -0.55 8.40 7.80 3mjfA1 ALA 131 HA -1.68 0.04 0.26 -0.75 4.34 2.20 3mjfA1 ALA 131 HB3 -0.38 0.02 -0.03 -0.04 1.41 0.97 3mjfA1 LEU 132 H -0.14 0.57 -0.13 -0.55 8.37 8.12 3mjfA1 LEU 132 HA -0.07 0.01 0.38 -0.75 4.35 3.92 3mjfA1 LEU 132 HB2 -0.04 0.06 0.13 -0.04 1.64 1.75 3mjfA1 LEU 132 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.51 3mjfA1 LEU 132 HG -0.05 0.09 0.02 -0.04 1.64 1.66 3mjfA1 LEU 132 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 3mjfA1 LEU 132 HD23 -0.03 0.00 -0.00 -0.04 0.89 0.82 3mjfA1 ALA 133 H -0.06 0.52 -0.22 -0.55 8.40 8.09 3mjfA1 ALA 133 HA -0.01 0.01 0.42 -0.75 4.34 4.01 3mjfA1 ALA 133 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 3mjfA1 TYR 134 H 0.01 0.48 -0.24 -0.55 8.29 7.98 3mjfA1 TYR 134 HA 0.02 0.04 0.41 -0.75 4.56 4.27 3mjfA1 TYR 134 HB2 0.08 0.04 0.08 -0.04 3.06 3.22 3mjfA1 TYR 134 HB3 -0.21 0.10 0.12 -0.04 2.98 2.95 3mjfA1 TYR 134 HD2 0.13 0.01 -0.10 -0.04 7.15 7.15 3mjfA1 TYR 134 HE2 0.10 0.02 -0.13 -0.04 6.85 6.80 3mjfA1 VAL 135 H 0.01 0.62 -0.04 -0.55 8.24 8.29 3mjfA1 VAL 135 HA -0.06 0.07 0.43 -0.75 4.13 3.81 3mjfA1 VAL 135 HB -0.01 -0.07 -0.05 -0.04 2.12 1.96 3mjfA1 VAL 135 HG13 0.06 0.04 -0.08 -0.04 0.97 0.95 3mjfA1 VAL 135 HG23 -0.03 0.02 -0.14 -0.04 0.95 0.76 3mjfA1 ARG 136 H -0.03 0.60 -0.27 -0.55 8.46 8.21 3mjfA1 ARG 136 HA -0.03 -0.01 0.60 -0.75 4.34 4.15 3mjfA1 ARG 136 HB2 -0.02 0.11 0.12 -0.04 1.90 2.07 3mjfA1 ARG 136 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.70 3mjfA1 ARG 136 HG2 -0.02 -0.07 0.00 -0.04 1.67 1.54 3mjfA1 ARG 136 HG3 -0.02 -0.02 -0.02 -0.04 1.67 1.56 3mjfA1 ARG 136 HD2 -0.02 0.03 -0.20 -0.04 3.22 2.99 3mjfA1 ARG 136 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.10 3mjfA1 GLN 137 H -0.05 0.46 -0.14 -0.55 8.47 8.18 3mjfA1 GLN 137 HA -0.04 0.00 0.43 -0.75 4.36 3.99 3mjfA1 GLN 137 HB2 -0.03 0.00 0.11 -0.04 2.15 2.19 3mjfA1 GLN 137 HB3 -0.11 0.00 0.22 -0.04 2.02 2.08 3mjfA1 GLN 137 HG2 -0.11 0.00 -0.29 -0.04 2.40 1.95 3mjfA1 GLN 137 HG3 -0.04 0.00 -0.01 -0.04 2.39 2.29 3mjfA1 GLN 137 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 3mjfA1 GLN 137 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 3mjfA1 LYS 138 H -0.20 0.51 -0.04 -0.55 8.42 8.13 3mjfA1 LYS 138 HA -0.12 0.04 0.47 -0.75 4.32 3.96 3mjfA1 LYS 138 HB2 -0.20 -0.03 0.08 -0.04 1.87 1.68 3mjfA1 LYS 138 HB3 -0.13 0.04 0.02 -0.04 1.79 1.68 3mjfA1 LYS 138 HG2 -0.71 0.10 0.05 -0.04 1.46 0.86 3mjfA1 LYS 138 HG3 -0.60 -0.09 -0.07 -0.04 1.46 0.66 3mjfA1 LYS 138 HD2 -0.15 0.00 -0.00 -0.04 1.69 1.50 3mjfA1 LYS 138 HD3 -0.19 0.02 -0.08 -0.04 1.68 1.39 3mjfA1 LYS 138 HE2 -0.40 -0.02 -0.05 -0.04 2.99 2.48 3mjfA1 LYS 138 HE3 -0.31 -0.05 -0.07 -0.04 2.99 2.52 3mjfA1 GLY 139 H -0.07 0.37 -0.22 -0.55 8.43 7.96 3mjfA1 GLY 139 HA2 -0.03 -0.08 0.34 -0.51 4.01 3.73 3mjfA1 GLY 139 HA3 -0.03 0.13 0.51 -0.51 4.01 4.11 3mjfA1 ALA 140 H -0.02 -0.04 0.09 -0.55 8.40 7.88 3mjfA1 ALA 140 HA -0.02 0.08 0.37 -0.75 4.34 4.02 3mjfA1 ALA 140 HB3 -0.03 0.00 0.01 -0.04 1.41 1.35 3mjfA1 PRO 141 HA -0.08 0.00 0.55 -0.51 4.44 4.40 3mjfA1 PRO 141 HB2 -0.31 0.00 -0.07 -0.04 2.28 1.86 3mjfA1 PRO 141 HB3 -0.18 0.00 0.04 -0.04 2.02 1.85 3mjfA1 PRO 141 HG2 0.25 0.02 0.05 -0.04 2.03 2.31 3mjfA1 PRO 141 HG3 0.20 -0.02 0.06 -0.04 2.03 2.23 3mjfA1 PRO 141 HD2 0.06 0.16 0.15 -0.04 3.68 4.01 3mjfA1 PRO 141 HD3 0.03 0.00 0.33 -0.04 3.65 3.97 3mjfA1 ILE 142 H -0.08 0.62 0.28 -0.55 8.25 8.53 3mjfA1 ILE 142 HA 0.11 0.04 0.67 -0.75 4.18 4.25 3mjfA1 ILE 142 HB 0.03 0.33 -0.30 -0.04 1.89 1.91 3mjfA1 ILE 142 HG12 0.13 -0.04 -0.06 -0.04 1.49 1.47 3mjfA1 ILE 142 HG13 0.11 0.02 0.03 -0.04 1.21 1.32 3mjfA1 ILE 142 HG23 0.02 -0.04 -0.23 -0.04 0.93 0.63 3mjfA1 ILE 142 HD13 0.04 0.01 -0.14 -0.04 0.88 0.74 3mjfA1 VAL 143 H 0.12 0.72 0.31 -0.55 8.24 8.83 3mjfA1 VAL 143 HA 0.04 0.25 1.00 -0.75 4.13 4.67 3mjfA1 VAL 143 HB 0.12 0.02 0.05 -0.04 2.12 2.28 3mjfA1 VAL 143 HG13 0.08 -0.01 -0.18 -0.04 0.97 0.82 3mjfA1 VAL 143 HG23 0.21 -0.01 -0.17 -0.04 0.95 0.94 3mjfA1 ILE 144 H 0.04 0.66 0.40 -0.55 8.25 8.80 3mjfA1 ILE 144 HA 0.09 0.00 1.12 -0.75 4.18 4.63 3mjfA1 ILE 144 HB 0.03 0.00 0.07 -0.04 1.89 1.95 3mjfA1 ILE 144 HG12 0.04 0.02 -0.10 -0.04 1.49 1.40 3mjfA1 ILE 144 HG13 0.07 0.00 -0.35 -0.04 1.21 0.90 3mjfA1 ILE 144 HG23 0.05 0.01 -0.19 -0.04 0.93 0.76 3mjfA1 ILE 144 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.74 3mjfA1 LYS 145 H 0.07 0.60 0.39 -0.55 8.42 8.93 3mjfA1 LYS 145 HA 0.03 0.00 1.19 -0.75 4.32 4.78 3mjfA1 LYS 145 HB2 0.04 0.00 0.06 -0.04 1.87 1.93 3mjfA1 LYS 145 HB3 0.03 0.00 0.11 -0.04 1.79 1.89 3mjfA1 LYS 145 HG2 0.05 0.00 -0.33 -0.04 1.46 1.13 3mjfA1 LYS 145 HG3 0.06 0.07 -0.14 -0.04 1.46 1.41 3mjfA1 LYS 145 HD2 0.03 0.00 -0.08 -0.04 1.69 1.60 3mjfA1 LYS 145 HD3 0.05 0.00 -0.13 -0.04 1.68 1.56 3mjfA1 LYS 145 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.87 3mjfA1 LYS 145 HE3 0.02 0.00 -0.07 -0.04 2.99 2.90 3mjfA1 ALA 146 H 0.02 0.69 0.42 -0.55 8.40 8.99 3mjfA1 ALA 146 HA 0.03 0.17 0.83 -0.75 4.34 4.62 3mjfA1 ALA 146 HB3 0.01 0.03 0.01 -0.04 1.41 1.41 3mjfA1 ASP 147 H 0.03 0.23 0.24 -0.55 8.40 8.36 3mjfA1 ASP 147 HA 0.02 0.08 0.81 -0.75 4.63 4.79 3mjfA1 ASP 147 HB2 0.03 0.06 0.12 -0.04 2.71 2.88 3mjfA1 ASP 147 HB3 0.02 0.01 0.09 -0.04 2.70 2.78 3mjfA1 GLY 148 H 0.01 0.13 0.17 -0.55 8.43 8.20 3mjfA1 GLY 148 HA2 0.02 0.01 0.33 -0.51 4.01 3.86 3mjfA1 GLY 148 HA3 0.02 0.20 0.68 -0.51 4.01 4.41 3mjfA1 LEU 149 H -0.00 0.03 -0.16 -0.55 8.37 7.69 3mjfA1 LEU 149 HA -0.01 0.17 0.56 -0.75 4.35 4.31 3mjfA1 LEU 149 HB2 -0.01 -0.03 -0.19 -0.04 1.64 1.37 3mjfA1 LEU 149 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 3mjfA1 LEU 149 HG -0.02 -0.03 -0.31 -0.04 1.64 1.23 3mjfA1 LEU 149 HD13 -0.03 0.02 -0.09 -0.04 0.93 0.79 3mjfA1 LEU 149 HD23 -0.05 0.02 -0.16 -0.04 0.89 0.66 3mjfA1 ALA 150 H -0.01 0.13 0.08 -0.55 8.40 8.06 3mjfA1 ALA 150 HA -0.00 0.10 0.40 -0.75 4.34 4.08 3mjfA1 ALA 150 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 3mjfA1 ALA 151 H -0.00 0.13 0.17 -0.55 8.40 8.14 3mjfA1 ALA 151 HA -0.00 0.01 0.45 -0.75 4.34 4.05 3mjfA1 ALA 151 HB3 -0.01 0.02 0.15 -0.04 1.41 1.53 3mjfA1 GLY 152 H -0.00 0.09 0.23 -0.55 8.43 8.20 3mjfA1 GLY 152 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.86 3mjfA1 GLY 152 HA3 -0.00 0.16 0.54 -0.51 4.01 4.20 3mjfA1 LYS 153 H -0.00 0.45 -0.17 -0.55 8.42 8.15 3mjfA1 LYS 153 HA -0.00 0.25 0.87 -0.75 4.32 4.68 3mjfA1 LYS 153 HB2 -0.01 0.03 -0.04 -0.04 1.87 1.81 3mjfA1 LYS 153 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 3mjfA1 LYS 153 HG2 -0.01 0.08 -0.37 -0.04 1.46 1.12 3mjfA1 LYS 153 HG3 -0.01 -0.06 -0.08 -0.04 1.46 1.27 3mjfA1 LYS 153 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3mjfA1 LYS 153 HD3 -0.01 0.12 -0.14 -0.04 1.68 1.62 3mjfA1 LYS 153 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 3mjfA1 LYS 153 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.88 3mjfA1 GLY 154 H 0.00 -0.03 0.01 -0.55 8.43 7.87 3mjfA1 GLY 154 HA2 0.00 0.18 0.54 -0.51 4.01 4.22 3mjfA1 GLY 154 HA3 0.01 0.01 0.36 -0.51 4.01 3.87 3mjfA1 VAL 155 H 0.01 0.19 -0.28 -0.55 8.24 7.61 3mjfA1 VAL 155 HA 0.02 0.21 1.01 -0.75 4.13 4.62 3mjfA1 VAL 155 HB 0.02 -0.02 0.03 -0.04 2.12 2.11 3mjfA1 VAL 155 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 3mjfA1 VAL 155 HG23 0.02 -0.03 -0.18 -0.04 0.95 0.73 3mjfA1 ILE 156 H 0.02 0.75 0.28 -0.55 8.25 8.75 3mjfA1 ILE 156 HA -0.00 0.19 0.91 -0.75 4.18 4.51 3mjfA1 ILE 156 HB 0.00 -0.02 0.16 -0.04 1.89 1.99 3mjfA1 ILE 156 HG12 -0.01 0.04 -0.04 -0.04 1.49 1.44 3mjfA1 ILE 156 HG13 0.00 -0.00 -0.34 -0.04 1.21 0.83 3mjfA1 ILE 156 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.64 3mjfA1 ILE 156 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.79 3mjfA1 VAL 157 H -0.02 0.24 0.05 -0.55 8.24 7.96 3mjfA1 VAL 157 HA -0.05 0.14 0.94 -0.75 4.13 4.40 3mjfA1 VAL 157 HB -0.09 0.01 0.19 -0.04 2.12 2.19 3mjfA1 VAL 157 HG13 -0.46 0.00 -0.10 -0.04 0.97 0.37 3mjfA1 VAL 157 HG23 0.06 0.00 -0.08 -0.04 0.95 0.89 3mjfA1 ALA 158 H -0.07 0.60 0.17 -0.55 8.40 8.56 3mjfA1 ALA 158 HA -0.07 0.13 0.39 -0.75 4.34 4.04 3mjfA1 ALA 158 HB3 -0.03 0.02 -0.15 -0.04 1.41 1.21 3mjfA1 THR 160 HA -0.03 0.11 0.30 -0.75 4.39 4.02 3mjfA1 THR 160 HB -0.02 -0.02 0.13 -0.04 4.32 4.37 3mjfA1 THR 160 HG23 -0.03 0.06 0.08 -0.04 1.22 1.30 3mjfA1 GLN 161 H -0.02 0.21 0.15 -0.55 8.47 8.26 3mjfA1 GLN 161 HA -0.02 0.00 0.37 -0.75 4.36 3.95 3mjfA1 GLN 161 HB2 -0.02 0.00 0.16 -0.04 2.15 2.25 3mjfA1 GLN 161 HB3 -0.02 0.00 0.12 -0.04 2.02 2.08 3mjfA1 GLN 161 HG2 -0.02 0.00 0.00 -0.04 2.40 2.35 3mjfA1 GLN 161 HG3 -0.02 0.00 -0.14 -0.04 2.39 2.19 3mjfA1 GLN 161 HE21 -0.03 0.15 -0.50 -0.04 6.97 6.55 3mjfA1 GLN 161 HE22 -0.02 -0.07 -0.11 -0.04 7.69 7.45 3mjfA1 GLU 162 H -0.02 0.15 -0.07 -0.55 8.60 8.12 3mjfA1 GLU 162 HA -0.01 0.00 0.43 -0.75 4.29 3.95 3mjfA1 GLU 162 HB2 -0.01 0.00 0.07 -0.04 2.09 2.11 3mjfA1 GLU 162 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.95 3mjfA1 GLU 162 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.26 3mjfA1 GLU 162 HG3 -0.01 0.00 -0.04 -0.04 2.34 2.24 3mjfA1 GLU 163 H -0.02 0.16 -0.34 -0.55 8.60 7.85 3mjfA1 GLU 163 HA -0.02 0.08 0.43 -0.75 4.29 4.03 3mjfA1 GLU 163 HB2 -0.04 0.22 0.12 -0.04 2.09 2.35 3mjfA1 GLU 163 HB3 -0.03 0.00 -0.01 -0.04 1.99 1.91 3mjfA1 GLU 163 HG2 -0.02 0.02 0.04 -0.04 2.34 2.33 3mjfA1 GLU 163 HG3 -0.03 -0.10 0.04 -0.04 2.34 2.21 3mjfA1 ALA 164 H -0.02 0.40 -0.35 -0.55 8.40 7.88 3mjfA1 ALA 164 HA -0.01 0.05 0.40 -0.75 4.34 4.03 3mjfA1 ALA 164 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 3mjfA1 GLU 165 H -0.02 0.50 -0.08 -0.55 8.60 8.46 3mjfA1 GLU 165 HA -0.02 0.02 0.35 -0.75 4.29 3.89 3mjfA1 GLU 165 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.16 3mjfA1 GLU 165 HB3 -0.02 -0.01 0.00 -0.04 1.99 1.92 3mjfA1 GLU 165 HG2 -0.02 -0.02 -0.04 -0.04 2.34 2.23 3mjfA1 GLU 165 HG3 -0.02 0.16 0.02 -0.04 2.34 2.47 3mjfA1 THR 166 H -0.01 0.60 -0.18 -0.55 8.28 8.13 3mjfA1 THR 166 HA -0.01 0.01 0.41 -0.75 4.39 4.04 3mjfA1 THR 166 HB -0.01 0.08 0.13 -0.04 4.32 4.47 3mjfA1 THR 166 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.05 3mjfA1 ALA 167 H -0.01 0.52 -0.25 -0.55 8.40 8.11 3mjfA1 ALA 167 HA -0.01 0.02 0.40 -0.75 4.34 4.00 3mjfA1 ALA 167 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 3mjfA1 VAL 168 H -0.01 0.51 -0.18 -0.55 8.24 8.00 3mjfA1 VAL 168 HA 0.00 0.02 0.34 -0.75 4.13 3.74 3mjfA1 VAL 168 HB -0.03 0.06 0.06 -0.04 2.12 2.17 3mjfA1 VAL 168 HG13 -0.06 -0.04 -0.25 -0.04 0.97 0.58 3mjfA1 VAL 168 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.81 3mjfA1 ASN 169 H -0.01 0.60 -0.13 -0.55 8.53 8.44 3mjfA1 ASN 169 HA 0.00 -0.07 0.32 -0.75 4.76 4.26 3mjfA1 ASN 169 HB2 -0.01 0.10 0.12 -0.04 2.88 3.05 3mjfA1 ASN 169 HB3 -0.00 -0.06 -0.09 -0.04 2.79 2.60 3mjfA1 ASN 169 HD21 -0.01 -0.08 -0.05 -0.04 7.03 6.84 3mjfA1 ASN 169 HD22 -0.01 0.03 -0.14 -0.04 7.74 7.57 3mjfA1 ASP 170 H -0.01 0.61 -0.24 -0.55 8.40 8.21 3mjfA1 ASP 170 HA -0.01 -0.03 0.31 -0.75 4.63 4.15 3mjfA1 ASP 170 HB2 -0.02 0.14 0.13 -0.04 2.71 2.92 3mjfA1 ASP 170 HB3 -0.02 -0.06 0.09 -0.04 2.70 2.67 3mjfA1 LEU 172 HA 0.11 -0.09 0.16 -0.75 4.35 3.78 3mjfA1 LEU 172 HB2 0.04 0.10 -0.03 -0.04 1.64 1.71 3mjfA1 LEU 172 HB3 0.08 -0.18 0.02 -0.04 1.64 1.52 3mjfA1 LEU 172 HG 0.05 0.11 -0.06 -0.04 1.64 1.70 3mjfA1 LEU 172 HD13 0.05 -0.06 -0.42 -0.04 0.93 0.47 3mjfA1 LEU 172 HD23 0.11 0.01 -0.19 -0.04 0.89 0.78 3mjfA1 ALA 173 H 0.02 0.42 -1.35 -0.55 8.40 6.94 3mjfA1 ALA 173 HA 0.07 -0.15 0.37 -0.75 4.34 3.86 3mjfA1 ALA 173 HB3 0.03 0.06 0.10 -0.04 1.41 1.55 3mjfA1 GLY 174 H 0.10 0.03 0.22 -0.55 8.43 8.23 3mjfA1 GLY 174 HA2 0.12 -0.03 0.37 -0.51 4.01 3.96 3mjfA1 GLY 174 HA3 0.14 0.31 0.71 -0.51 4.01 4.66 3mjfA1 ASN 175 H 0.11 0.70 -0.08 -0.55 8.53 8.72 3mjfA1 ASN 175 HA -0.02 -0.22 0.67 -0.75 4.76 4.44 3mjfA1 ASN 175 HB2 0.07 0.18 0.25 -0.04 2.88 3.34 3mjfA1 ASN 175 HB3 0.03 0.03 0.14 -0.04 2.79 2.95 3mjfA1 ASN 175 HD21 0.09 0.44 0.15 -0.04 7.03 7.67 3mjfA1 ASN 175 HD22 0.07 0.44 0.24 -0.04 7.74 8.44 3mjfA1 ALA 176 H 0.07 0.09 -0.00 -0.55 8.40 8.01 3mjfA1 ALA 176 HA 0.04 0.11 0.25 -0.75 4.34 3.99 3mjfA1 ALA 176 HB3 0.07 -0.00 0.12 -0.04 1.41 1.55 3mjfA1 PHE 177 H 0.18 -0.02 -0.03 -0.55 8.34 7.92 3mjfA1 PHE 177 HA 0.00 0.00 0.63 -0.75 4.62 4.50 3mjfA1 PHE 177 HB2 0.01 0.00 0.06 -0.04 3.15 3.17 3mjfA1 PHE 177 HB3 0.01 0.00 0.08 -0.04 3.06 3.11 3mjfA1 PHE 177 HD2 0.00 -0.02 -0.06 -0.04 7.28 7.16 3mjfA1 PHE 177 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 3mjfA1 PHE 177 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 3mjfA1 GLY 178 H 0.03 0.15 -0.19 -0.55 8.43 7.88 3mjfA1 GLY 178 HA2 -0.41 0.24 0.83 -0.51 4.01 4.17 3mjfA1 GLY 178 HA3 -0.05 0.01 0.28 -0.51 4.01 3.75 3mjfA1 ASP 179 H -0.08 0.29 -0.09 -0.55 8.40 7.98 3mjfA1 ASP 179 HA -0.06 0.00 0.43 -0.75 4.63 4.25 3mjfA1 ASP 179 HB2 -0.09 0.00 -0.14 -0.04 2.71 2.44 3mjfA1 ASP 179 HB3 -0.08 0.00 0.12 -0.04 2.70 2.70 3mjfA1 ALA 180 H -0.09 0.20 -0.23 -0.55 8.40 7.73 3mjfA1 ALA 180 HA -0.14 0.17 0.23 -0.75 4.34 3.85 3mjfA1 ALA 180 HB3 -0.27 -0.01 -0.11 -0.04 1.41 0.98 3mjfA1 GLY 181 H -0.16 -0.06 -0.31 -0.55 8.43 7.36 3mjfA1 GLY 181 HA2 -0.07 -0.01 0.26 -0.51 4.01 3.68 3mjfA1 GLY 181 HA3 -0.12 0.18 0.41 -0.51 4.01 3.97 3mjfA1 HIS 182 H -0.24 -0.07 -0.12 -0.55 8.41 7.44 3mjfA1 HIS 182 HA 0.02 0.17 0.74 -0.75 4.63 4.80 3mjfA1 HIS 182 HB2 0.03 -0.05 -0.04 -0.04 3.26 3.16 3mjfA1 HIS 182 HB3 0.03 0.05 0.04 -0.04 3.20 3.28 3mjfA1 HIS 182 HD2 0.02 0.07 -0.27 -0.04 6.97 6.75 3mjfA1 HIS 182 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 3mjfA1 ARG 183 H 0.13 0.29 0.26 -0.55 8.46 8.58 3mjfA1 ARG 183 HA 0.09 0.22 0.95 -0.75 4.34 4.85 3mjfA1 ARG 183 HB2 0.05 0.06 -0.21 -0.04 1.90 1.76 3mjfA1 ARG 183 HB3 0.06 -0.06 0.03 -0.04 1.80 1.79 3mjfA1 ARG 183 HG2 0.04 -0.08 -0.16 -0.04 1.67 1.44 3mjfA1 ARG 183 HG3 0.05 0.12 0.06 -0.04 1.67 1.86 3mjfA1 ARG 183 HD2 0.02 0.03 -0.07 -0.04 3.22 3.16 3mjfA1 ARG 183 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.09 3mjfA1 ILE 184 H 0.11 0.63 0.42 -0.55 8.25 8.86 3mjfA1 ILE 184 HA 0.07 0.33 1.11 -0.75 4.18 4.94 3mjfA1 ILE 184 HB 0.10 -0.03 0.09 -0.04 1.89 2.00 3mjfA1 ILE 184 HG12 0.16 0.05 0.02 -0.04 1.49 1.69 3mjfA1 ILE 184 HG13 0.25 -0.12 -0.21 -0.04 1.21 1.10 3mjfA1 ILE 184 HG23 0.06 0.01 -0.18 -0.04 0.93 0.78 3mjfA1 ILE 184 HD13 0.05 0.01 -0.12 -0.04 0.88 0.78 3mjfA1 VAL 185 H 0.08 0.51 0.37 -0.55 8.24 8.65 3mjfA1 VAL 185 HA 0.10 0.19 0.89 -0.75 4.13 4.56 3mjfA1 VAL 185 HB 0.07 -0.06 0.10 -0.04 2.12 2.18 3mjfA1 VAL 185 HG13 0.13 0.00 -0.20 -0.04 0.97 0.86 3mjfA1 VAL 185 HG23 0.05 0.00 -0.10 -0.04 0.95 0.86 3mjfA1 VAL 186 H 0.18 0.70 0.31 -0.55 8.24 8.89 3mjfA1 VAL 186 HA 0.18 0.30 1.11 -0.75 4.13 4.97 3mjfA1 VAL 186 HB 0.39 -0.04 0.14 -0.04 2.12 2.57 3mjfA1 VAL 186 HG13 0.34 0.01 -0.14 -0.04 0.97 1.14 3mjfA1 VAL 186 HG23 0.23 -0.01 -0.09 -0.04 0.95 1.04 3mjfA1 GLU 187 H 0.16 0.65 0.32 -0.55 8.60 9.18 3mjfA1 GLU 187 HA 0.22 0.28 1.03 -0.75 4.29 5.07 3mjfA1 GLU 187 HB2 0.13 -0.09 -0.23 -0.04 2.09 1.86 3mjfA1 GLU 187 HB3 0.12 -0.08 -0.01 -0.04 1.99 1.98 3mjfA1 GLU 187 HG2 0.10 0.23 -0.12 -0.04 2.34 2.51 3mjfA1 GLU 187 HG3 0.10 0.05 -0.05 -0.04 2.34 2.39 3mjfA1 GLU 188 H 0.16 0.70 0.26 -0.55 8.60 9.17 3mjfA1 GLU 188 HA 0.12 0.05 0.52 -0.75 4.29 4.23 3mjfA1 GLU 188 HB2 0.10 0.00 0.23 -0.04 2.09 2.37 3mjfA1 GLU 188 HB3 0.08 -0.11 0.16 -0.04 1.99 2.07 3mjfA1 GLU 188 HG2 0.05 0.13 -0.27 -0.04 2.34 2.20 3mjfA1 GLU 188 HG3 0.06 0.06 0.07 -0.04 2.34 2.49 3mjfA1 PHE 189 H 0.23 0.24 0.17 -0.55 8.34 8.42 3mjfA1 PHE 189 HA 0.03 0.05 0.57 -0.75 4.62 4.51 3mjfA1 PHE 189 HB2 0.02 -0.08 -0.16 -0.04 3.15 2.89 3mjfA1 PHE 189 HB3 0.02 0.10 -0.04 -0.04 3.06 3.10 3mjfA1 PHE 189 HD2 0.02 0.00 -0.11 -0.04 7.28 7.14 3mjfA1 PHE 189 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.25 3mjfA1 PHE 189 HZ 0.02 -0.00 -0.07 -0.04 7.32 7.22 3mjfA1 LEU 190 H -0.26 0.16 0.04 -0.55 8.37 7.76 3mjfA1 LEU 190 HA -0.23 0.12 0.64 -0.75 4.35 4.13 3mjfA1 LEU 190 HB2 -0.17 -0.05 0.04 -0.04 1.64 1.42 3mjfA1 LEU 190 HB3 -0.16 0.07 -0.13 -0.04 1.64 1.38 3mjfA1 LEU 190 HG -0.06 0.05 -0.10 -0.04 1.64 1.49 3mjfA1 LEU 190 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.64 3mjfA1 LEU 190 HD23 -0.05 0.00 -0.30 -0.04 0.89 0.50 3mjfA1 ASP 191 H -0.32 0.19 0.07 -0.55 8.40 7.79 3mjfA1 ASP 191 HA -0.42 0.17 0.76 -0.75 4.63 4.38 3mjfA1 ASP 191 HB2 -0.27 0.02 -0.05 -0.04 2.71 2.37 3mjfA1 ASP 191 HB3 -0.09 -0.03 -0.01 -0.04 2.70 2.54 3mjfA1 GLY 192 H -0.07 0.20 0.15 -0.55 8.43 8.17 3mjfA1 GLY 192 HA2 -0.03 -0.08 0.29 -0.51 4.01 3.68 3mjfA1 GLY 192 HA3 -0.06 0.42 0.88 -0.51 4.01 4.74 3mjfA1 GLU 193 H -0.05 0.80 0.26 -0.55 8.60 9.07 3mjfA1 GLU 193 HA -0.03 0.01 0.85 -0.75 4.29 4.36 3mjfA1 GLU 193 HB2 -0.02 -0.02 -0.11 -0.04 2.09 1.89 3mjfA1 GLU 193 HB3 -0.03 0.09 0.09 -0.04 1.99 2.10 3mjfA1 GLU 193 HG2 -0.04 0.14 -0.14 -0.04 2.34 2.26 3mjfA1 GLU 193 HG3 -0.05 -0.09 0.09 -0.04 2.34 2.24 3mjfA1 GLU 194 H -0.05 0.01 0.16 -0.55 8.60 8.18 3mjfA1 GLU 194 HA -0.05 0.00 0.69 -0.75 4.29 4.17 3mjfA1 GLU 194 HB2 -0.02 0.00 0.08 -0.04 2.09 2.12 3mjfA1 GLU 194 HB3 -0.05 -0.06 0.10 -0.04 1.99 1.94 3mjfA1 GLU 194 HG2 0.03 -0.01 -0.10 -0.04 2.34 2.21 3mjfA1 GLU 194 HG3 0.02 0.09 0.04 -0.04 2.34 2.45 3mjfA1 ALA 195 H -0.06 0.66 0.37 -0.55 8.40 8.82 3mjfA1 ALA 195 HA -0.06 0.09 0.67 -0.75 4.34 4.28 3mjfA1 ALA 195 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.35 3mjfA1 SER 196 H -0.03 0.64 0.33 -0.55 8.46 8.85 3mjfA1 SER 196 HA 0.01 0.21 1.00 -0.75 4.49 4.95 3mjfA1 SER 196 HB2 0.01 -0.05 0.05 -0.04 3.95 3.93 3mjfA1 SER 196 HB3 0.12 0.19 0.00 -0.04 3.93 4.20 3mjfA1 PHE 197 H 0.09 0.72 0.28 -0.55 8.34 8.87 3mjfA1 PHE 197 HA -0.06 0.15 0.91 -0.75 4.62 4.87 3mjfA1 PHE 197 HB2 -0.10 -0.04 -0.11 -0.04 3.15 2.86 3mjfA1 PHE 197 HB3 -0.09 -0.04 0.11 -0.04 3.06 3.00 3mjfA1 PHE 197 HD2 -0.11 -0.05 -0.18 -0.04 7.28 6.90 3mjfA1 PHE 197 HE2 -0.24 -0.02 -0.09 -0.04 7.38 6.99 3mjfA1 PHE 197 HZ -0.81 0.04 -0.04 -0.04 7.32 6.47 3mjfA1 ILE 198 H -0.29 0.34 0.16 -0.55 8.25 7.90 3mjfA1 ILE 198 HA 0.06 0.24 1.01 -0.75 4.18 4.73 3mjfA1 ILE 198 HB -0.01 0.14 0.07 -0.04 1.89 2.05 3mjfA1 ILE 198 HG12 0.30 -0.08 -0.16 -0.04 1.49 1.51 3mjfA1 ILE 198 HG13 0.08 -0.11 -0.37 -0.04 1.21 0.77 3mjfA1 ILE 198 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.76 3mjfA1 ILE 198 HD13 0.14 0.05 -0.08 -0.04 0.88 0.95 3mjfA1 VAL 199 H 0.02 0.56 0.24 -0.55 8.24 8.50 3mjfA1 VAL 199 HA 0.03 0.26 0.76 -0.75 4.13 4.43 3mjfA1 VAL 199 HB -0.02 0.00 -0.15 -0.04 2.12 1.91 3mjfA1 VAL 199 HG13 0.09 -0.02 -0.34 -0.04 0.97 0.66 3mjfA1 VAL 199 HG23 -0.07 0.03 -0.12 -0.04 0.95 0.75 3mjfA1 VAL 201 HA 0.03 0.03 0.40 -0.75 4.13 3.84 3mjfA1 VAL 201 HB 0.15 -0.02 -0.15 -0.04 2.12 2.05 3mjfA1 VAL 201 HG13 0.05 -0.06 -0.15 -0.04 0.97 0.76 3mjfA1 VAL 201 HG23 -0.07 -0.00 -0.48 -0.04 0.95 0.36 3mjfA1 ASP 202 H 0.08 0.42 0.26 -0.55 8.40 8.60 3mjfA1 ASP 202 HA 0.09 0.42 1.14 -0.75 4.63 5.52 3mjfA1 ASP 202 HB2 0.07 -0.00 0.27 -0.04 2.71 3.00 3mjfA1 ASP 202 HB3 0.08 0.01 0.08 -0.04 2.70 2.83 3mjfA1 GLY 203 H 0.06 0.20 -0.07 -0.55 8.43 8.08 3mjfA1 GLY 203 HA2 0.05 0.20 0.34 -0.51 4.01 4.09 3mjfA1 GLY 203 HA3 0.04 0.14 0.69 -0.51 4.01 4.38 3mjfA1 GLU 204 H 0.09 -0.01 -0.17 -0.55 8.60 7.96 3mjfA1 GLU 204 HA 0.15 0.00 0.93 -0.75 4.29 4.62 3mjfA1 GLU 204 HB2 0.07 0.00 -0.09 -0.04 2.09 2.03 3mjfA1 GLU 204 HB3 0.09 0.00 -0.01 -0.04 1.99 2.03 3mjfA1 GLU 204 HG2 0.10 -0.02 -0.06 -0.04 2.34 2.32 3mjfA1 GLU 204 HG3 0.09 0.04 0.07 -0.04 2.34 2.50 3mjfA1 ASN 205 H 0.13 -0.05 0.09 -0.55 8.53 8.16 3mjfA1 ASN 205 HA 0.41 0.28 0.85 -0.75 4.76 5.55 3mjfA1 ASN 205 HB2 0.11 -0.12 -0.06 -0.04 2.88 2.77 3mjfA1 ASN 205 HB3 0.17 0.12 -0.09 -0.04 2.79 2.95 3mjfA1 ASN 205 HD21 0.07 0.19 -0.03 -0.04 7.03 7.21 3mjfA1 ASN 205 HD22 0.07 -0.11 -0.14 -0.04 7.74 7.53 3mjfA1 VAL 206 H 0.27 0.31 0.11 -0.55 8.24 8.39 3mjfA1 VAL 206 HA -0.03 0.17 0.89 -0.75 4.13 4.40 3mjfA1 VAL 206 HB -0.52 0.02 -0.03 -0.04 2.12 1.55 3mjfA1 VAL 206 HG13 -0.22 0.00 -0.27 -0.04 0.97 0.44 3mjfA1 VAL 206 HG23 -0.62 0.01 -0.34 -0.04 0.95 -0.04 3mjfA1 LEU 207 H 0.03 0.24 0.09 -0.55 8.37 8.18 3mjfA1 LEU 207 HA 0.10 0.26 0.81 -0.75 4.35 4.76 3mjfA1 LEU 207 HB2 0.06 0.00 -0.11 -0.04 1.64 1.54 3mjfA1 LEU 207 HB3 0.05 -0.05 0.08 -0.04 1.64 1.69 3mjfA1 LEU 207 HG 0.12 0.11 -0.26 -0.04 1.64 1.57 3mjfA1 LEU 207 HD13 0.09 0.01 -0.11 -0.04 0.93 0.88 3mjfA1 LEU 207 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.64 3mjfA1 PRO 208 HA 0.00 0.10 0.33 -0.51 4.44 4.36 3mjfA1 PRO 208 HB2 0.10 0.04 0.02 -0.04 2.28 2.39 3mjfA1 PRO 208 HB3 -0.02 0.02 -0.00 -0.04 2.02 1.98 3mjfA1 PRO 208 HG2 0.27 0.04 -0.01 -0.04 2.03 2.29 3mjfA1 PRO 208 HG3 0.13 0.00 -0.09 -0.04 2.03 2.04 3mjfA1 PRO 208 HD2 0.15 0.12 0.11 -0.04 3.68 4.01 3mjfA1 PRO 208 HD3 0.11 0.21 -0.09 -0.04 3.65 3.83 3mjfA1 ALA 210 HA -0.68 -0.10 0.20 -0.75 4.34 3.01 3mjfA1 ALA 210 HB3 -1.09 -0.01 0.03 -0.04 1.41 0.30 3mjfA1 THR 211 H -0.30 0.03 0.14 -0.55 8.28 7.61 3mjfA1 THR 211 HA -0.26 0.18 0.73 -0.75 4.39 4.29 3mjfA1 THR 211 HB -0.08 0.01 0.22 -0.04 4.32 4.42 3mjfA1 THR 211 HG23 -0.11 0.02 0.07 -0.04 1.22 1.17 3mjfA1 SER 212 H -0.13 0.50 0.44 -0.55 8.46 8.72 3mjfA1 SER 212 HA -0.26 0.22 0.74 -0.75 4.49 4.43 3mjfA1 SER 212 HB2 -0.15 -0.08 0.02 -0.04 3.95 3.70 3mjfA1 SER 212 HB3 -0.13 0.18 -0.19 -0.04 3.93 3.75 3mjfA1 GLN 213 H -0.52 0.55 0.30 -0.55 8.47 8.25 3mjfA1 GLN 213 HA -0.17 0.03 0.80 -0.75 4.36 4.27 3mjfA1 GLN 213 HB2 -0.29 0.02 0.05 -0.04 2.15 1.89 3mjfA1 GLN 213 HB3 -0.73 -0.09 0.17 -0.04 2.02 1.32 3mjfA1 GLN 213 HG2 -0.30 0.06 -0.15 -0.04 2.40 1.97 3mjfA1 GLN 213 HG3 -0.16 0.14 0.08 -0.04 2.39 2.41 3mjfA1 GLN 213 HE21 -0.05 -0.10 0.01 -0.04 6.97 6.80 3mjfA1 GLN 213 HE22 -0.08 0.70 0.17 -0.04 7.69 8.43 3mjfA1 ASP 214 H -0.06 0.10 0.04 -0.55 8.40 7.93 3mjfA1 ASP 214 HA 0.11 0.34 0.81 -0.75 4.63 5.14 3mjfA1 ASP 214 HB2 0.01 -0.02 -0.07 -0.04 2.71 2.58 3mjfA1 ASP 214 HB3 0.01 -0.05 -0.11 -0.04 2.70 2.51 3mjfA1 HIS 215 H 0.20 0.41 0.14 -0.55 8.41 8.60 3mjfA1 HIS 215 HA 0.08 0.05 0.85 -0.75 4.63 4.86 3mjfA1 HIS 215 HB2 0.08 0.16 0.27 -0.04 3.26 3.73 3mjfA1 HIS 215 HB3 0.12 -0.04 0.09 -0.04 3.20 3.32 3mjfA1 HIS 215 HD2 0.30 -0.02 -0.02 -0.04 6.97 7.18 3mjfA1 HIS 215 HE1 0.35 0.08 -0.04 -0.04 7.75 8.10 3mjfA1 LYS 216 H 0.04 0.16 0.02 -0.55 8.42 8.09 3mjfA1 LYS 216 HA 0.03 0.05 0.31 -0.75 4.32 3.95 3mjfA1 LYS 216 HB2 0.03 -0.00 0.04 -0.04 1.87 1.90 3mjfA1 LYS 216 HB3 -0.01 0.00 0.01 -0.04 1.79 1.76 3mjfA1 LYS 216 HG2 -0.00 -0.05 -0.16 -0.04 1.46 1.20 3mjfA1 LYS 216 HG3 0.01 0.02 -0.08 -0.04 1.46 1.37 3mjfA1 LYS 216 HD2 -0.15 0.14 -0.08 -0.04 1.69 1.56 3mjfA1 LYS 216 HD3 -0.10 -0.04 -0.35 -0.04 1.68 1.14 3mjfA1 LYS 216 HE2 -0.77 -0.07 -0.15 -0.04 2.99 1.95 3mjfA1 LYS 216 HE3 -0.58 0.18 -0.17 -0.04 2.99 2.37 3mjfA1 ARG 217 H 0.08 -0.01 -0.08 -0.55 8.46 7.90 3mjfA1 ARG 217 HA 0.04 0.00 0.39 -0.75 4.34 4.02 3mjfA1 ARG 217 HB2 0.09 -0.13 -0.02 -0.04 1.90 1.79 3mjfA1 ARG 217 HB3 0.06 0.00 -0.25 -0.04 1.80 1.57 3mjfA1 ARG 217 HG2 0.06 -0.17 -0.07 -0.04 1.67 1.45 3mjfA1 ARG 217 HG3 0.07 0.04 -0.13 -0.04 1.67 1.61 3mjfA1 ARG 217 HD2 0.04 0.00 -0.36 -0.04 3.22 2.86 3mjfA1 ARG 217 HD3 0.04 0.03 -0.34 -0.04 3.22 2.90 3mjfA1 VAL 218 H 0.05 0.59 0.15 -0.55 8.24 8.47 3mjfA1 VAL 218 HA 0.14 0.04 0.23 -0.75 4.13 3.78 3mjfA1 VAL 218 HB 0.04 0.04 0.08 -0.04 2.12 2.24 3mjfA1 VAL 218 HG13 0.03 -0.01 0.03 -0.04 0.97 0.98 3mjfA1 VAL 218 HG23 0.31 0.01 0.01 -0.04 0.95 1.24 3mjfA1 GLY 219 H 0.07 0.53 -0.15 -0.55 8.43 8.33 3mjfA1 GLY 219 HA2 0.09 0.10 0.61 -0.51 4.01 4.30 3mjfA1 GLY 219 HA3 0.04 0.03 0.14 -0.51 4.01 3.71 3mjfA1 ASP 220 H 0.04 0.15 0.17 -0.55 8.40 8.22 3mjfA1 ASP 220 HA 0.02 -0.06 0.47 -0.75 4.63 4.30 3mjfA1 ASP 220 HB2 -0.01 0.07 0.11 -0.04 2.71 2.84 3mjfA1 ASP 220 HB3 -0.05 0.06 -0.00 -0.04 2.70 2.67 3mjfA1 GLY 221 H -0.14 0.06 0.17 -0.55 8.43 7.98 3mjfA1 GLY 221 HA2 -0.21 0.01 0.30 -0.51 4.01 3.60 3mjfA1 GLY 221 HA3 -0.08 0.12 0.51 -0.51 4.01 4.06 3mjfA1 ASP 222 H 0.06 0.06 -0.10 -0.55 8.40 7.87 3mjfA1 ASP 222 HA 0.10 -0.04 0.27 -0.75 4.63 4.21 3mjfA1 ASP 222 HB2 0.10 0.22 0.05 -0.04 2.71 3.05 3mjfA1 ASP 222 HB3 0.09 -0.02 0.19 -0.04 2.70 2.92 3mjfA1 THR 223 H 0.05 0.38 -0.18 -0.55 8.28 7.98 3mjfA1 THR 223 HA 0.03 0.21 0.78 -0.75 4.39 4.66 3mjfA1 THR 223 HB 0.01 -0.07 0.03 -0.04 4.32 4.24 3mjfA1 THR 223 HG23 0.01 0.02 -0.24 -0.04 1.22 0.97 3mjfA1 GLY 224 H 0.01 0.14 0.12 -0.55 8.43 8.15 3mjfA1 GLY 224 HA2 0.00 0.05 0.34 -0.51 4.01 3.89 3mjfA1 GLY 224 HA3 0.01 0.08 0.47 -0.51 4.01 4.06 3mjfA1 PRO 225 HA -0.00 0.06 0.55 -0.51 4.44 4.54 3mjfA1 PRO 225 HB2 -0.04 0.19 0.05 -0.04 2.28 2.43 3mjfA1 PRO 225 HB3 -0.02 -0.03 0.14 -0.04 2.02 2.07 3mjfA1 PRO 225 HG2 -0.04 0.06 0.11 -0.04 2.03 2.13 3mjfA1 PRO 225 HG3 -0.03 0.05 0.09 -0.04 2.03 2.09 3mjfA1 PRO 225 HD2 -0.01 0.10 0.25 -0.04 3.68 3.98 3mjfA1 PRO 225 HD3 -0.01 0.12 0.17 -0.04 3.65 3.89 3mjfA1 ASN 226 H -0.01 0.07 0.16 -0.55 8.53 8.21 3mjfA1 ASN 226 HA 0.00 0.06 0.52 -0.75 4.76 4.59 3mjfA1 ASN 226 HB2 -0.01 -0.05 0.08 -0.04 2.88 2.86 3mjfA1 ASN 226 HB3 -0.02 0.09 -0.06 -0.04 2.79 2.77 3mjfA1 ASN 226 HD21 0.03 0.03 -0.04 -0.04 7.03 7.01 3mjfA1 ASN 226 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 3mjfA1 THR 227 H -0.01 0.41 0.24 -0.55 8.28 8.38 3mjfA1 THR 227 HA -0.12 0.15 0.83 -0.75 4.39 4.50 3mjfA1 THR 227 HB 0.07 -0.11 0.14 -0.04 4.32 4.38 3mjfA1 THR 227 HG23 -0.07 0.04 -0.20 -0.04 1.22 0.96 3mjfA1 GLY 228 H 0.17 0.14 0.15 -0.55 8.43 8.34 3mjfA1 GLY 228 HA2 -0.07 0.04 0.61 -0.51 4.01 4.08 3mjfA1 GLY 228 HA3 0.01 -0.03 0.37 -0.51 4.01 3.85 3mjfA1 GLY 229 H 0.06 -0.02 -0.31 -0.55 8.43 7.61 3mjfA1 GLY 229 HA2 0.02 0.09 -0.00 -0.51 4.01 3.60 3mjfA1 GLY 229 HA3 -0.03 0.24 0.68 -0.51 4.01 4.39 3mjfA1 GLY 231 HA2 -0.02 -0.03 0.31 -0.51 4.01 3.76 3mjfA1 GLY 231 HA3 -0.04 -0.03 0.42 -0.51 4.01 3.85 3mjfA1 ALA 232 H 0.03 0.37 0.27 -0.55 8.40 8.53 3mjfA1 ALA 232 HA 0.19 0.34 0.98 -0.75 4.34 5.10 3mjfA1 ALA 232 HB3 -0.01 0.00 -0.32 -0.04 1.41 1.04 3mjfA1 TYR 233 H -0.21 0.35 0.33 -0.55 8.29 8.22 3mjfA1 TYR 233 HA 0.02 0.26 0.95 -0.75 4.56 5.04 3mjfA1 TYR 233 HB2 0.03 0.18 0.17 -0.04 3.06 3.40 3mjfA1 TYR 233 HB3 0.04 -0.10 -0.04 -0.04 2.98 2.85 3mjfA1 TYR 233 HD2 0.11 0.08 -0.16 -0.04 7.15 7.14 3mjfA1 TYR 233 HE2 0.06 0.03 0.04 -0.04 6.85 6.93 3mjfA1 SER 234 H 0.15 0.64 0.34 -0.55 8.46 9.05 3mjfA1 SER 234 HA -0.11 0.04 0.70 -0.75 4.49 4.37 3mjfA1 SER 234 HB2 -0.07 -0.04 -0.19 -0.04 3.95 3.61 3mjfA1 SER 234 HB3 0.01 -0.03 -0.09 -0.04 3.93 3.78 3mjfA1 PRO 235 HA -0.11 0.41 0.33 -0.51 4.44 4.56 3mjfA1 PRO 235 HB2 -0.05 0.03 -0.08 -0.04 2.28 2.14 3mjfA1 PRO 235 HB3 -0.13 0.07 0.07 -0.04 2.02 1.99 3mjfA1 PRO 235 HG2 0.02 -0.05 -0.05 -0.04 2.03 1.91 3mjfA1 PRO 235 HG3 -0.02 0.12 0.01 -0.04 2.03 2.10 3mjfA1 PRO 235 HD2 0.07 -0.04 0.33 -0.04 3.68 4.00 3mjfA1 PRO 235 HD3 0.02 0.26 0.11 -0.04 3.65 4.00 3mjfA1 ALA 236 H -0.08 0.16 -0.09 -0.55 8.40 7.85 3mjfA1 ALA 236 HA 0.06 0.13 0.59 -0.75 4.34 4.37 3mjfA1 ALA 236 HB3 -0.12 -0.01 -0.11 -0.04 1.41 1.13 3mjfA1 PRO 237 HA 0.04 0.15 0.22 -0.51 4.44 4.34 3mjfA1 PRO 237 HB2 0.04 0.06 -0.07 -0.04 2.28 2.27 3mjfA1 PRO 237 HB3 0.04 0.04 0.05 -0.04 2.02 2.11 3mjfA1 PRO 237 HG2 0.07 0.03 0.03 -0.04 2.03 2.12 3mjfA1 PRO 237 HG3 0.06 -0.02 0.08 -0.04 2.03 2.12 3mjfA1 PRO 237 HD2 0.29 0.01 0.19 -0.04 3.68 4.13 3mjfA1 PRO 237 HD3 0.23 0.33 0.16 -0.04 3.65 4.33 3mjfA1 VAL 238 H 0.03 0.04 -0.40 -0.55 8.24 7.36 3mjfA1 VAL 238 HA 0.01 0.07 0.33 -0.75 4.13 3.80 3mjfA1 VAL 238 HB 0.00 -0.06 -0.02 -0.04 2.12 2.00 3mjfA1 VAL 238 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.68 3mjfA1 VAL 238 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 3mjfA1 VAL 239 H 0.02 0.33 -0.42 -0.55 8.24 7.62 3mjfA1 VAL 239 HA 0.05 0.08 0.73 -0.75 4.13 4.23 3mjfA1 VAL 239 HB 0.07 0.02 0.17 -0.04 2.12 2.34 3mjfA1 VAL 239 HG13 0.22 0.01 -0.12 -0.04 0.97 1.04 3mjfA1 VAL 239 HG23 0.07 -0.02 -0.10 -0.04 0.95 0.86 3mjfA1 THR 240 H 0.04 0.30 -0.08 -0.55 8.28 7.99 3mjfA1 THR 240 HA 0.03 0.17 0.55 -0.75 4.39 4.39 3mjfA1 THR 240 HB 0.03 -0.08 0.17 -0.04 4.32 4.40 3mjfA1 THR 240 HG23 0.02 0.07 0.03 -0.04 1.22 1.30 3mjfA1 ASP 241 H 0.03 0.18 0.15 -0.55 8.40 8.21 3mjfA1 ASP 241 HA 0.04 0.14 0.45 -0.75 4.63 4.51 3mjfA1 ASP 241 HB2 0.02 -0.04 0.13 -0.04 2.71 2.78 3mjfA1 ASP 241 HB3 0.02 0.06 0.04 -0.04 2.70 2.77 3mjfA1 ASP 242 H 0.04 0.07 -0.13 -0.55 8.40 7.83 3mjfA1 ASP 242 HA 0.05 0.11 0.47 -0.75 4.63 4.50 3mjfA1 ASP 242 HB2 0.02 -0.05 0.09 -0.04 2.71 2.74 3mjfA1 ASP 242 HB3 0.02 0.10 -0.01 -0.04 2.70 2.77 3mjfA1 VAL 243 H 0.04 -0.00 -0.25 -0.55 8.24 7.49 3mjfA1 VAL 243 HA 0.00 0.19 0.46 -0.75 4.13 4.03 3mjfA1 VAL 243 HB 0.04 -0.06 0.17 -0.04 2.12 2.23 3mjfA1 VAL 243 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 3mjfA1 VAL 243 HG23 0.01 0.09 0.11 -0.04 0.95 1.12 3mjfA1 HIS 244 H 0.16 0.57 -0.28 -0.55 8.41 8.32 3mjfA1 HIS 244 HA 0.08 -0.04 0.32 -0.75 4.63 4.24 3mjfA1 HIS 244 HB2 0.10 0.05 0.01 -0.04 3.26 3.38 3mjfA1 HIS 244 HB3 0.07 0.12 0.15 -0.04 3.20 3.50 3mjfA1 HIS 244 HD2 0.12 0.04 -0.29 -0.04 6.97 6.80 3mjfA1 HIS 244 HE1 0.03 0.01 -0.06 -0.04 7.75 7.69 3mjfA1 GLN 245 H 0.16 0.45 -0.13 -0.55 8.47 8.40 3mjfA1 GLN 245 HA 0.16 0.02 0.41 -0.75 4.36 4.20 3mjfA1 GLN 245 HB2 0.10 -0.02 0.13 -0.04 2.15 2.32 3mjfA1 GLN 245 HB3 0.07 0.07 0.14 -0.04 2.02 2.26 3mjfA1 GLN 245 HG2 0.06 -0.06 -0.01 -0.04 2.40 2.35 3mjfA1 GLN 245 HG3 0.06 0.04 -0.15 -0.04 2.39 2.30 3mjfA1 GLN 245 HE21 0.10 -0.01 0.02 -0.04 6.97 7.03 3mjfA1 GLN 245 HE22 0.09 -0.01 0.02 -0.04 7.69 7.75 3mjfA1 ARG 246 H 0.02 0.43 -0.15 -0.55 8.46 8.20 3mjfA1 ARG 246 HA -0.00 0.02 0.55 -0.75 4.34 4.15 3mjfA1 ARG 246 HB2 -0.03 0.09 0.20 -0.04 1.90 2.11 3mjfA1 ARG 246 HB3 -0.03 -0.08 0.08 -0.04 1.80 1.72 3mjfA1 ARG 246 HG2 -0.00 -0.07 0.06 -0.04 1.67 1.62 3mjfA1 ARG 246 HG3 0.01 0.13 0.11 -0.04 1.67 1.88 3mjfA1 ARG 246 HD2 -0.01 0.15 0.06 -0.04 3.22 3.38 3mjfA1 ARG 246 HD3 -0.01 -0.09 0.03 -0.04 3.22 3.11 3mjfA1 VAL 247 H -0.15 0.64 -0.14 -0.55 8.24 8.04 3mjfA1 VAL 247 HA -0.25 -0.03 0.41 -0.75 4.13 3.51 3mjfA1 VAL 247 HB -0.71 0.22 0.15 -0.04 2.12 1.74 3mjfA1 VAL 247 HG13 -1.28 -0.04 0.02 -0.04 0.97 -0.38 3mjfA1 VAL 247 HG23 -0.30 0.03 -0.04 -0.04 0.95 0.60 3mjfA1 ASP 249 HA 0.22 -0.12 0.36 -0.75 4.63 4.33 3mjfA1 ASP 249 HB2 0.04 0.06 0.14 -0.04 2.71 2.92 3mjfA1 ASP 249 HB3 0.06 -0.05 -0.07 -0.04 2.70 2.60 3mjfA1 GLN 250 H -0.01 0.73 -0.38 -0.55 8.47 8.26 3mjfA1 GLN 250 HA 0.02 0.14 0.83 -0.75 4.36 4.60 3mjfA1 GLN 250 HB2 -0.04 0.11 0.10 -0.04 2.15 2.28 3mjfA1 GLN 250 HB3 -0.02 -0.06 0.11 -0.04 2.02 2.01 3mjfA1 GLN 250 HG2 0.00 -0.03 0.03 -0.04 2.40 2.36 3mjfA1 GLN 250 HG3 -0.00 0.03 0.04 -0.04 2.39 2.42 3mjfA1 GLN 250 HE21 -0.02 -0.08 0.03 -0.04 6.97 6.87 3mjfA1 GLN 250 HE22 -0.01 0.01 0.05 -0.04 7.69 7.70 3mjfA1 VAL 251 H -0.06 0.43 0.14 -0.55 8.24 8.21 3mjfA1 VAL 251 HA 0.03 0.19 0.98 -0.75 4.13 4.57 3mjfA1 VAL 251 HB -0.17 0.10 0.14 -0.04 2.12 2.15 3mjfA1 VAL 251 HG13 0.02 -0.04 -0.19 -0.04 0.97 0.72 3mjfA1 VAL 251 HG23 -0.10 -0.00 -0.18 -0.04 0.95 0.63 3mjfA1 ILE 252 H -0.15 0.59 0.19 -0.55 8.25 8.33 3mjfA1 ILE 252 HA -0.13 0.02 0.20 -0.75 4.18 3.51 3mjfA1 ILE 252 HB -0.39 0.07 -0.01 -0.04 1.89 1.51 3mjfA1 ILE 252 HG12 -0.33 0.07 0.02 -0.04 1.49 1.21 3mjfA1 ILE 252 HG13 -0.18 0.01 -0.09 -0.04 1.21 0.91 3mjfA1 ILE 252 HG23 -0.50 -0.01 -0.23 -0.04 0.93 0.16 3mjfA1 ILE 252 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.68 3mjfA1 TRP 253 H -0.05 0.21 -0.09 -0.55 7.97 7.49 3mjfA1 TRP 253 HA -0.00 0.00 0.41 -0.75 4.62 4.27 3mjfA1 TRP 253 HB2 -0.00 0.15 0.08 -0.04 3.23 3.41 3mjfA1 TRP 253 HB3 0.00 -0.01 0.00 -0.04 3.23 3.19 3mjfA1 TRP 253 HD1 0.00 0.14 0.01 -0.04 7.22 7.33 3mjfA1 TRP 253 HE1 0.04 0.03 -0.03 -0.04 10.20 10.20 3mjfA1 TRP 253 HE3 0.01 -0.05 0.01 -0.04 7.59 7.52 3mjfA1 TRP 253 HZ2 0.05 0.04 0.01 -0.04 7.44 7.50 3mjfA1 TRP 253 HZ3 0.02 0.25 -0.02 -0.04 7.13 7.35 3mjfA1 TRP 253 HH2 0.04 -0.16 0.10 -0.04 7.19 7.13 3mjfA1 PRO 254 HA 0.08 0.01 0.37 -0.51 4.44 4.39 3mjfA1 PRO 254 HB2 0.06 0.09 -0.16 -0.04 2.28 2.23 3mjfA1 PRO 254 HB3 0.05 0.06 -0.01 -0.04 2.02 2.08 3mjfA1 PRO 254 HG2 0.07 0.19 -0.19 -0.04 2.03 2.06 3mjfA1 PRO 254 HG3 0.09 0.01 -0.02 -0.04 2.03 2.07 3mjfA1 PRO 254 HD2 0.08 -0.10 -0.76 -0.04 3.68 2.87 3mjfA1 PRO 254 HD3 0.22 0.13 -0.10 -0.04 3.65 3.86 3mjfA1 THR 255 H 0.05 0.47 -0.39 -0.55 8.28 7.86 3mjfA1 THR 255 HA 0.28 0.02 0.53 -0.75 4.39 4.47 3mjfA1 THR 255 HB -0.13 0.07 0.11 -0.04 4.32 4.34 3mjfA1 THR 255 HG23 -0.59 -0.04 -0.15 -0.04 1.22 0.40 3mjfA1 VAL 256 H -0.05 0.62 -0.02 -0.55 8.24 8.24 3mjfA1 VAL 256 HA -0.06 0.01 0.32 -0.75 4.13 3.64 3mjfA1 VAL 256 HB 0.04 0.04 0.07 -0.04 2.12 2.23 3mjfA1 VAL 256 HG13 0.10 -0.01 -0.23 -0.04 0.97 0.78 3mjfA1 VAL 256 HG23 -0.24 0.00 -0.10 -0.04 0.95 0.57 3mjfA1 ARG 257 H 0.14 0.60 -0.10 -0.55 8.46 8.55 3mjfA1 ARG 257 HA 0.11 0.00 0.41 -0.75 4.34 4.11 3mjfA1 ARG 257 HB2 0.09 0.00 0.06 -0.04 1.90 2.01 3mjfA1 ARG 257 HB3 0.07 0.00 -0.02 -0.04 1.80 1.81 3mjfA1 ARG 257 HG2 0.30 0.00 0.07 -0.04 1.67 2.00 3mjfA1 ARG 257 HG3 0.12 0.00 -0.03 -0.04 1.67 1.72 3mjfA1 ARG 257 HD2 0.06 -0.04 0.01 -0.04 3.22 3.22 3mjfA1 ARG 257 HD3 0.14 0.02 0.01 -0.04 3.22 3.34 3mjfA1 GLY 258 H -0.01 0.52 -0.39 -0.55 8.43 8.00 3mjfA1 GLY 258 HA2 -0.10 -0.02 0.25 -0.51 4.01 3.62 3mjfA1 GLY 258 HA3 -0.55 0.13 0.26 -0.51 4.01 3.34 3mjfA1 ALA 260 HA 0.07 -0.21 0.20 -0.75 4.34 3.64 3mjfA1 ALA 260 HB3 0.07 0.03 0.10 -0.04 1.41 1.56 3mjfA1 ALA 261 H 0.08 0.68 -0.76 -0.55 8.40 7.85 3mjfA1 ALA 261 HA 0.06 -0.01 0.33 -0.75 4.34 3.97 3mjfA1 ALA 261 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 3mjfA1 GLU 262 H 0.13 0.38 0.10 -0.55 8.60 8.67 3mjfA1 GLU 262 HA 0.10 0.11 0.57 -0.75 4.29 4.31 3mjfA1 GLU 262 HB2 0.21 0.03 0.03 -0.04 2.09 2.32 3mjfA1 GLU 262 HB3 0.16 -0.09 0.11 -0.04 1.99 2.13 3mjfA1 GLU 262 HG2 0.14 -0.04 -0.00 -0.04 2.34 2.39 3mjfA1 GLU 262 HG3 0.22 0.17 0.02 -0.04 2.34 2.71 3mjfA1 GLY 263 H 0.08 0.54 -0.44 -0.55 8.43 8.06 3mjfA1 GLY 263 HA2 0.05 0.07 0.29 -0.51 4.01 3.91 3mjfA1 GLY 263 HA3 0.05 0.08 0.67 -0.51 4.01 4.31 3mjfA1 ASN 264 H 0.09 0.14 -0.29 -0.55 8.53 7.92 3mjfA1 ASN 264 HA 0.03 0.11 0.72 -0.75 4.76 4.86 3mjfA1 ASN 264 HB2 0.12 0.05 -0.09 -0.04 2.88 2.93 3mjfA1 ASN 264 HB3 0.04 -0.08 -0.15 -0.04 2.79 2.57 3mjfA1 ASN 264 HD21 0.17 -0.02 -0.12 -0.04 7.03 7.02 3mjfA1 ASN 264 HD22 0.25 0.01 -0.14 -0.04 7.74 7.81 3mjfA1 ILE 265 H 0.03 0.14 -0.13 -0.55 8.25 7.73 3mjfA1 ILE 265 HA 0.06 0.17 0.33 -0.75 4.18 3.98 3mjfA1 ILE 265 HB 0.01 -0.07 0.08 -0.04 1.89 1.87 3mjfA1 ILE 265 HG12 0.04 0.09 0.06 -0.04 1.49 1.64 3mjfA1 ILE 265 HG13 0.04 -0.05 0.05 -0.04 1.21 1.20 3mjfA1 ILE 265 HG23 0.02 0.04 -0.12 -0.04 0.93 0.83 3mjfA1 ILE 265 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.86 3mjfA1 TYR 266 H 0.11 0.26 0.24 -0.55 8.29 8.35 3mjfA1 TYR 266 HA -0.10 -0.02 0.67 -0.75 4.56 4.35 3mjfA1 TYR 266 HB2 -0.12 0.10 0.05 -0.04 3.06 3.04 3mjfA1 TYR 266 HB3 -0.11 -0.01 0.05 -0.04 2.98 2.87 3mjfA1 TYR 266 HD2 -0.17 0.02 -0.30 -0.04 7.15 6.65 3mjfA1 TYR 266 HE2 -0.19 0.02 -0.43 -0.04 6.85 6.20 3mjfA1 THR 267 H -0.64 0.10 0.18 -0.55 8.28 7.37 3mjfA1 THR 267 HA -0.12 0.23 0.60 -0.75 4.39 4.35 3mjfA1 THR 267 HB -0.19 0.10 0.07 -0.04 4.32 4.26 3mjfA1 THR 267 HG23 -0.06 -0.03 -0.39 -0.04 1.22 0.70 3mjfA1 GLY 268 H -0.45 0.72 0.25 -0.55 8.43 8.41 3mjfA1 GLY 268 HA2 -2.28 -0.04 0.16 -0.51 4.01 1.34 3mjfA1 GLY 268 HA3 -0.71 0.03 0.76 -0.51 4.01 3.57 3mjfA1 PHE 269 H -0.33 0.05 0.07 -0.55 8.34 7.58 3mjfA1 PHE 269 HA -0.08 0.35 0.71 -0.75 4.62 4.84 3mjfA1 PHE 269 HB2 -0.31 -0.06 0.08 -0.04 3.15 2.82 3mjfA1 PHE 269 HB3 -0.86 -0.04 -0.08 -0.04 3.06 2.03 3mjfA1 PHE 269 HD2 0.06 0.06 -0.02 -0.04 7.28 7.34 3mjfA1 PHE 269 HE2 0.18 0.01 -0.11 -0.04 7.38 7.42 3mjfA1 PHE 269 HZ 0.12 -0.00 -0.11 -0.04 7.32 7.29 3mjfA1 LEU 270 H -0.05 0.76 0.21 -0.55 8.37 8.75 3mjfA1 LEU 270 HA -0.08 0.04 0.57 -0.75 4.35 4.13 3mjfA1 LEU 270 HB2 -0.39 0.10 -0.16 -0.04 1.64 1.14 3mjfA1 LEU 270 HB3 -0.16 0.01 0.02 -0.04 1.64 1.46 3mjfA1 LEU 270 HG -0.10 -0.05 -0.35 -0.04 1.64 1.10 3mjfA1 LEU 270 HD13 -0.69 -0.03 -0.12 -0.04 0.93 0.05 3mjfA1 LEU 270 HD23 -0.56 0.01 -0.16 -0.04 0.89 0.14 3mjfA1 TYR 271 H 0.16 0.11 -0.12 -0.55 8.29 7.90 3mjfA1 TYR 271 HA 0.12 0.25 0.78 -0.75 4.56 4.95 3mjfA1 TYR 271 HB2 0.18 -0.03 -0.02 -0.04 3.06 3.14 3mjfA1 TYR 271 HB3 0.17 0.03 -0.28 -0.04 2.98 2.86 3mjfA1 TYR 271 HD2 0.06 0.01 -0.21 -0.04 7.15 6.97 3mjfA1 TYR 271 HE2 -0.11 0.07 -0.06 -0.04 6.85 6.72 3mjfA1 ALA 272 H 0.17 0.81 0.23 -0.55 8.40 9.07 3mjfA1 ALA 272 HA -0.11 0.10 0.99 -0.75 4.34 4.57 3mjfA1 ALA 272 HB3 0.02 0.02 0.01 -0.04 1.41 1.43 3mjfA1 GLY 273 H -0.74 0.63 0.35 -0.55 8.43 8.12 3mjfA1 GLY 273 HA2 -0.82 0.19 1.00 -0.51 4.01 3.87 3mjfA1 GLY 273 HA3 -2.33 -0.08 0.43 -0.51 4.01 1.52 3mjfA1 LEU 274 H -0.25 0.76 0.36 -0.55 8.37 8.70 3mjfA1 LEU 274 HA -0.23 0.27 1.03 -0.75 4.35 4.67 3mjfA1 LEU 274 HB2 -0.11 0.00 0.06 -0.04 1.64 1.55 3mjfA1 LEU 274 HB3 -0.14 0.04 0.06 -0.04 1.64 1.55 3mjfA1 LEU 274 HG -0.16 0.03 -0.29 -0.04 1.64 1.18 3mjfA1 LEU 274 HD13 -0.18 -0.00 -0.12 -0.04 0.93 0.58 3mjfA1 LEU 274 HD23 -0.24 0.01 -0.30 -0.04 0.89 0.32 3mjfA1 ILE 276 HA -0.06 0.01 0.22 -0.75 4.18 3.59 3mjfA1 ILE 276 HB -0.04 -0.05 0.08 -0.04 1.89 1.85 3mjfA1 ILE 276 HG12 -0.05 0.02 -0.37 -0.04 1.49 1.05 3mjfA1 ILE 276 HG13 -0.03 -0.02 -0.25 -0.04 1.21 0.88 3mjfA1 ILE 276 HG23 -0.03 0.07 -0.21 -0.04 0.93 0.72 3mjfA1 ILE 276 HD13 -0.07 -0.02 -0.15 -0.04 0.88 0.60 3mjfA1 SER 277 H -0.05 0.54 0.22 -0.55 8.46 8.62 3mjfA1 SER 277 HA -0.05 0.24 0.58 -0.75 4.49 4.51 3mjfA1 SER 277 HB2 -0.03 -0.06 0.16 -0.04 3.95 3.97 3mjfA1 SER 277 HB3 -0.04 0.17 0.15 -0.04 3.93 4.16 3mjfA1 ALA 278 H -0.02 0.17 0.15 -0.55 8.40 8.16 3mjfA1 ALA 278 HA -0.01 0.16 0.44 -0.75 4.34 4.18 3mjfA1 ALA 278 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 3mjfA1 ASP 279 H -0.01 0.02 -0.25 -0.55 8.40 7.60 3mjfA1 ASP 279 HA -0.00 0.00 0.58 -0.75 4.63 4.46 3mjfA1 ASP 279 HB2 -0.00 0.00 0.12 -0.04 2.71 2.79 3mjfA1 ASP 279 HB3 -0.00 0.00 0.03 -0.04 2.70 2.69 3mjfA1 GLY 280 H -0.01 0.54 -0.56 -0.55 8.43 7.85 3mjfA1 GLY 280 HA2 -0.01 0.11 0.19 -0.51 4.01 3.78 3mjfA1 GLY 280 HA3 -0.00 0.06 0.29 -0.51 4.01 3.84 3mjfA1 GLN 281 H -0.02 -0.08 -0.14 -0.55 8.47 7.68 3mjfA1 GLN 281 HA -0.03 0.30 0.83 -0.75 4.36 4.71 3mjfA1 GLN 281 HB2 -0.03 -0.15 0.01 -0.04 2.15 1.94 3mjfA1 GLN 281 HB3 -0.03 0.14 -0.05 -0.04 2.02 2.04 3mjfA1 GLN 281 HG2 -0.01 -0.02 -0.32 -0.04 2.40 2.01 3mjfA1 GLN 281 HG3 -0.01 -0.02 -0.08 -0.04 2.39 2.23 3mjfA1 GLN 281 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.90 3mjfA1 GLN 281 HE22 -0.01 -0.01 -0.09 -0.04 7.69 7.54 3mjfA1 PRO 282 HA -0.08 0.09 0.69 -0.51 4.44 4.63 3mjfA1 PRO 282 HB2 -0.14 0.01 -0.15 -0.04 2.28 1.96 3mjfA1 PRO 282 HB3 -0.12 0.03 -0.04 -0.04 2.02 1.85 3mjfA1 PRO 282 HG2 -0.08 0.06 -0.01 -0.04 2.03 1.95 3mjfA1 PRO 282 HG3 -0.11 0.07 -0.26 -0.04 2.03 1.69 3mjfA1 PRO 282 HD2 -0.05 0.10 0.19 -0.04 3.68 3.88 3mjfA1 PRO 282 HD3 -0.05 0.25 0.18 -0.04 3.65 3.98 3mjfA1 LYS 283 H -0.10 0.21 0.19 -0.55 8.42 8.16 3mjfA1 LYS 283 HA -0.08 0.00 0.45 -0.75 4.32 3.93 3mjfA1 LYS 283 HB2 -0.09 0.00 -0.08 -0.04 1.87 1.66 3mjfA1 LYS 283 HB3 -0.07 0.00 -0.22 -0.04 1.79 1.45 3mjfA1 LYS 283 HG2 -0.05 0.00 -0.16 -0.04 1.46 1.21 3mjfA1 LYS 283 HG3 -0.06 -0.02 -0.44 -0.04 1.46 0.90 3mjfA1 LYS 283 HD2 -0.05 0.00 -0.16 -0.04 1.69 1.44 3mjfA1 LYS 283 HD3 -0.03 0.01 -0.23 -0.04 1.68 1.40 3mjfA1 LYS 283 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 3mjfA1 LYS 283 HE3 -0.03 -0.01 -0.12 -0.04 2.99 2.79 3mjfA1 VAL 284 H -0.11 0.86 0.22 -0.55 8.24 8.65 3mjfA1 VAL 284 HA -0.28 0.11 0.71 -0.75 4.13 3.91 3mjfA1 VAL 284 HB -0.16 0.07 0.06 -0.04 2.12 2.05 3mjfA1 VAL 284 HG13 -0.59 -0.01 -0.36 -0.04 0.97 -0.03 3mjfA1 VAL 284 HG23 -0.23 0.03 -0.08 -0.04 0.95 0.64 3mjfA1 ILE 285 H -0.28 0.66 0.38 -0.55 8.25 8.46 3mjfA1 ILE 285 HA -0.09 0.07 0.66 -0.75 4.18 4.06 3mjfA1 ILE 285 HB -0.24 -0.03 0.10 -0.04 1.89 1.68 3mjfA1 ILE 285 HG12 -0.08 0.01 -0.08 -0.04 1.49 1.30 3mjfA1 ILE 285 HG13 -0.15 0.04 -0.07 -0.04 1.21 0.99 3mjfA1 ILE 285 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 3mjfA1 ILE 285 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.65 3mjfA1 GLU 286 H -0.35 0.38 0.29 -0.55 8.60 8.37 3mjfA1 GLU 286 HA -0.09 0.00 0.51 -0.75 4.29 3.96 3mjfA1 GLU 286 HB2 0.21 0.00 -0.14 -0.04 2.09 2.11 3mjfA1 GLU 286 HB3 0.14 0.00 -0.18 -0.04 1.99 1.90 3mjfA1 GLU 286 HG2 0.04 0.02 0.09 -0.04 2.34 2.44 3mjfA1 GLU 286 HG3 0.03 0.13 -0.29 -0.04 2.34 2.17 3mjfA1 PHE 287 H 0.09 0.27 0.15 -0.55 8.34 8.30 3mjfA1 PHE 287 HA 0.00 0.28 0.98 -0.75 4.62 5.13 3mjfA1 PHE 287 HB2 -0.00 0.23 0.20 -0.04 3.15 3.54 3mjfA1 PHE 287 HB3 -0.01 -0.04 -0.01 -0.04 3.06 2.95 3mjfA1 PHE 287 HD2 -0.04 0.02 -0.10 -0.04 7.28 7.12 3mjfA1 PHE 287 HE2 -0.03 0.03 -0.11 -0.04 7.38 7.23 3mjfA1 PHE 287 HZ -0.06 0.10 -0.12 -0.04 7.32 7.20 3mjfA1 ASN 288 H 0.36 0.57 0.18 -0.55 8.53 9.10 3mjfA1 ASN 288 HA 0.18 0.21 0.60 -0.75 4.76 4.99 3mjfA1 ASN 288 HB2 0.20 0.17 -0.21 -0.04 2.88 3.00 3mjfA1 ASN 288 HB3 0.30 -0.09 -0.09 -0.04 2.79 2.87 3mjfA1 ASN 288 HD21 0.04 -0.05 0.06 -0.04 7.03 7.04 3mjfA1 ASN 288 HD22 0.09 0.15 0.07 -0.04 7.74 8.01 3mjfA1 CYS 289 H 0.09 0.26 0.15 -0.55 8.50 8.45 3mjfA1 CYS 289 HA -0.13 0.18 0.41 -0.75 4.58 4.29 3mjfA1 CYS 289 HB2 -0.02 -0.05 0.14 -0.04 2.97 2.99 3mjfA1 CYS 289 HB3 -0.13 0.01 0.12 -0.04 2.97 2.93 3mjfA1 ARG 290 H -0.07 0.08 -0.40 -0.55 8.46 7.52 3mjfA1 ARG 290 HA -0.21 0.00 0.53 -0.75 4.34 3.91 3mjfA1 ARG 290 HB2 -0.26 0.00 0.20 -0.04 1.90 1.80 3mjfA1 ARG 290 HB3 -0.16 0.00 0.09 -0.04 1.80 1.69 3mjfA1 ARG 290 HG2 -0.31 0.00 -0.10 -0.04 1.67 1.21 3mjfA1 ARG 290 HG3 -1.17 0.07 -0.35 -0.04 1.67 0.18 3mjfA1 ARG 290 HD2 -0.29 0.00 -0.09 -0.04 3.22 2.79 3mjfA1 ARG 290 HD3 -0.29 0.00 -0.03 -0.04 3.22 2.86 3mjfA1 PHE 291 H 0.02 0.52 -0.36 -0.55 8.34 7.96 3mjfA1 PHE 291 HA -0.05 0.17 0.64 -0.75 4.62 4.62 3mjfA1 PHE 291 HB2 0.08 0.12 -0.15 -0.04 3.15 3.16 3mjfA1 PHE 291 HB3 0.04 0.02 -0.08 -0.04 3.06 3.00 3mjfA1 PHE 291 HD2 -0.00 0.04 -0.07 -0.04 7.28 7.21 3mjfA1 PHE 291 HE2 -0.03 -0.01 -0.10 -0.04 7.38 7.20 3mjfA1 PHE 291 HZ -0.03 0.02 -0.08 -0.04 7.32 7.19 3mjfA1 GLY 292 H -0.34 0.30 -0.45 -0.55 8.43 7.40 3mjfA1 GLY 292 HA2 -0.15 0.22 0.72 -0.51 4.01 4.30 3mjfA1 GLY 292 HA3 -1.00 0.08 0.23 -0.51 4.01 2.81 3mjfA1 ASP 293 H -0.21 0.40 -0.12 -0.55 8.40 7.92 3mjfA1 ASP 293 HA -0.14 -0.02 0.64 -0.75 4.63 4.36 3mjfA1 ASP 293 HB2 -0.18 0.02 -0.16 -0.04 2.71 2.35 3mjfA1 ASP 293 HB3 -0.15 0.07 0.10 -0.04 2.70 2.68 3mjfA1 PRO 294 HA -0.10 -0.05 0.14 -0.51 4.44 3.92 3mjfA1 PRO 294 HB2 -0.05 0.03 -0.01 -0.04 2.28 2.21 3mjfA1 PRO 294 HB3 -0.07 0.00 -0.07 -0.04 2.02 1.84 3mjfA1 PRO 294 HG2 -0.02 -0.00 -0.41 -0.04 2.03 1.56 3mjfA1 PRO 294 HG3 -0.03 0.20 -0.45 -0.04 2.03 1.71 3mjfA1 PRO 294 HD2 -0.05 0.07 -0.08 -0.04 3.68 3.58 3mjfA1 PRO 294 HD3 -0.06 0.27 0.16 -0.04 3.65 3.98 3mjfA1 GLU 295 H -0.08 0.09 -0.55 -0.55 8.60 7.51 3mjfA1 GLU 295 HA -0.04 0.08 0.10 -0.75 4.29 3.67 3mjfA1 GLU 295 HB2 -0.04 -0.03 -0.29 -0.04 2.09 1.69 3mjfA1 GLU 295 HB3 -0.02 0.12 -0.19 -0.04 1.99 1.86 3mjfA1 GLU 295 HG2 0.01 0.05 -0.19 -0.04 2.34 2.18 3mjfA1 GLU 295 HG3 -0.03 -0.07 -0.29 -0.04 2.34 1.92 3mjfA1 THR 296 H -0.11 0.26 -0.31 -0.55 8.28 7.58 3mjfA1 THR 296 HA -0.05 0.12 0.20 -0.75 4.39 3.91 3mjfA1 THR 296 HB -0.15 -0.20 0.06 -0.04 4.32 3.99 3mjfA1 THR 296 HG23 -0.12 0.02 -0.15 -0.04 1.22 0.94 3mjfA1 GLN 297 H -0.14 -0.01 -0.57 -0.55 8.47 7.20 3mjfA1 GLN 297 HA -0.48 0.04 0.11 -0.75 4.36 3.27 3mjfA1 GLN 297 HB2 -0.08 0.14 -0.03 -0.04 2.15 2.14 3mjfA1 GLN 297 HB3 0.01 0.04 -0.13 -0.04 2.02 1.90 3mjfA1 GLN 297 HG2 -0.11 -0.02 -0.12 -0.04 2.40 2.12 3mjfA1 GLN 297 HG3 -0.65 0.06 -0.18 -0.04 2.39 1.58 3mjfA1 GLN 297 HE21 -0.10 -0.16 -0.15 -0.04 6.97 6.52 3mjfA1 GLN 297 HE22 -0.07 0.09 -0.19 -0.04 7.69 7.47 3mjfA1 PRO 298 HA 0.08 0.06 0.33 -0.51 4.44 4.39 3mjfA1 PRO 298 HB2 0.05 0.04 -0.31 -0.04 2.28 2.02 3mjfA1 PRO 298 HB3 0.05 -0.13 -0.28 -0.04 2.02 1.62 3mjfA1 PRO 298 HG2 -0.01 0.18 -0.19 -0.04 2.03 1.97 3mjfA1 PRO 298 HG3 0.01 -0.00 -0.32 -0.04 2.03 1.68 3mjfA1 PRO 298 HD2 -0.04 0.18 -0.15 -0.04 3.68 3.63 3mjfA1 PRO 298 HD3 -0.00 -0.04 -0.05 -0.04 3.65 3.52 3mjfA1 ILE 299 H 0.02 0.31 -0.44 -0.55 8.25 7.59 3mjfA1 ILE 299 HA 0.14 0.02 0.29 -0.75 4.18 3.88 3mjfA1 ILE 299 HB 0.06 0.07 0.02 -0.04 1.89 2.00 3mjfA1 ILE 299 HG12 -0.11 0.03 -0.14 -0.04 1.49 1.23 3mjfA1 ILE 299 HG13 -0.03 -0.03 -0.13 -0.04 1.21 0.98 3mjfA1 ILE 299 HG23 0.22 -0.01 -0.01 -0.04 0.93 1.08 3mjfA1 ILE 299 HD13 -0.05 -0.05 -0.21 -0.04 0.88 0.54 3mjfA1 LEU 301 HA 0.42 -0.10 0.22 -0.75 4.35 4.14 3mjfA1 LEU 301 HB2 0.14 0.03 -0.01 -0.04 1.64 1.76 3mjfA1 LEU 301 HB3 0.15 -0.01 -0.24 -0.04 1.64 1.50 3mjfA1 LEU 301 HG 0.13 -0.03 -0.13 -0.04 1.64 1.57 3mjfA1 LEU 301 HD13 -0.13 -0.00 -0.14 -0.04 0.93 0.62 3mjfA1 LEU 301 HD23 0.00 -0.04 -0.39 -0.04 0.89 0.43 3mjfA1 ARG 302 H 0.27 0.49 -1.36 -0.55 8.46 7.31 3mjfA1 ARG 302 HA 0.22 0.04 0.56 -0.75 4.34 4.40 3mjfA1 ARG 302 HB2 0.42 0.15 0.11 -0.04 1.90 2.54 3mjfA1 ARG 302 HB3 0.43 -0.08 0.14 -0.04 1.80 2.24 3mjfA1 ARG 302 HG2 0.17 0.06 -0.10 -0.04 1.67 1.76 3mjfA1 ARG 302 HG3 0.17 0.09 -0.13 -0.04 1.67 1.76 3mjfA1 ARG 302 HD2 0.09 -0.17 -0.03 -0.04 3.22 3.07 3mjfA1 ARG 302 HD3 0.07 -0.06 -0.14 -0.04 3.22 3.05 3mjfA1 ARG 304 HA -0.11 0.00 0.11 -0.75 4.34 3.58 3mjfA1 ARG 304 HB2 -0.15 0.00 -0.19 -0.04 1.90 1.52 3mjfA1 ARG 304 HB3 -0.08 -0.05 -0.05 -0.04 1.80 1.57 3mjfA1 ARG 304 HG2 -0.02 0.19 -0.65 -0.04 1.67 1.16 3mjfA1 ARG 304 HG3 -0.00 0.00 -0.24 -0.04 1.67 1.39 3mjfA1 ARG 304 HD2 -0.00 -0.06 -0.07 -0.04 3.22 3.05 3mjfA1 ARG 304 HD3 -0.02 0.04 -0.11 -0.04 3.22 3.09 3mjfA1 SER 305 H -0.43 0.35 0.20 -0.55 8.46 8.04 3mjfA1 SER 305 HA -0.16 0.04 0.46 -0.75 4.49 4.07 3mjfA1 SER 305 HB2 -0.31 0.06 0.01 -0.04 3.95 3.67 3mjfA1 SER 305 HB3 -0.17 0.00 0.09 -0.04 3.93 3.81 3mjfA1 ASP 306 H -0.11 0.12 0.14 -0.55 8.40 8.00 3mjfA1 ASP 306 HA -0.10 0.18 0.68 -0.75 4.63 4.64 3mjfA1 ASP 306 HB2 -0.08 0.15 0.12 -0.04 2.71 2.86 3mjfA1 ASP 306 HB3 -0.08 -0.03 0.22 -0.04 2.70 2.77 3mjfA1 LEU 307 H -0.08 0.34 0.07 -0.55 8.37 8.15 3mjfA1 LEU 307 HA -0.05 0.09 0.28 -0.75 4.35 3.92 3mjfA1 LEU 307 HB2 -0.00 0.13 -0.04 -0.04 1.64 1.69 3mjfA1 LEU 307 HB3 -0.02 0.01 -0.08 -0.04 1.64 1.51 3mjfA1 LEU 307 HG 0.03 -0.05 -0.29 -0.04 1.64 1.29 3mjfA1 LEU 307 HD13 0.15 0.00 -0.07 -0.04 0.93 0.97 3mjfA1 LEU 307 HD23 0.09 0.00 -0.07 -0.04 0.89 0.87 3mjfA1 VAL 308 H -0.05 0.14 -0.15 -0.55 8.24 7.63 3mjfA1 VAL 308 HA -0.04 0.10 0.44 -0.75 4.13 3.87 3mjfA1 VAL 308 HB -0.04 -0.07 -0.01 -0.04 2.12 1.96 3mjfA1 VAL 308 HG13 -0.02 0.04 -0.24 -0.04 0.97 0.71 3mjfA1 VAL 308 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.89 3mjfA1 GLU 309 H -0.06 0.05 -0.26 -0.55 8.60 7.79 3mjfA1 GLU 309 HA -0.06 0.08 0.42 -0.75 4.29 3.98 3mjfA1 GLU 309 HB2 -0.05 -0.02 0.08 -0.04 2.09 2.06 3mjfA1 GLU 309 HB3 -0.07 0.11 0.12 -0.04 1.99 2.11 3mjfA1 GLU 309 HG2 -0.06 0.01 -0.30 -0.04 2.34 1.96 3mjfA1 GLU 309 HG3 -0.04 0.01 -0.00 -0.04 2.34 2.26 3mjfA1 LEU 310 H -0.10 0.43 -0.27 -0.55 8.37 7.89 3mjfA1 LEU 310 HA -0.11 0.05 0.35 -0.75 4.35 3.89 3mjfA1 LEU 310 HB2 -0.12 0.05 0.04 -0.04 1.64 1.57 3mjfA1 LEU 310 HB3 -0.13 -0.01 -0.09 -0.04 1.64 1.38 3mjfA1 LEU 310 HG -0.09 0.13 -0.02 -0.04 1.64 1.61 3mjfA1 LEU 310 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.69 3mjfA1 LEU 310 HD23 -0.06 0.02 -0.08 -0.04 0.89 0.74 3mjfA1 CYS 311 H -0.20 0.65 -0.11 -0.55 8.50 8.29 3mjfA1 CYS 311 HA -0.97 0.02 0.36 -0.75 4.58 3.24 3mjfA1 CYS 311 HB2 -0.18 0.08 0.07 -0.04 2.97 2.91 3mjfA1 CYS 311 HB3 -0.31 -0.04 -0.08 -0.04 2.97 2.50 3mjfA1 LEU 312 H -0.13 0.65 -0.25 -0.55 8.37 8.10 3mjfA1 LEU 312 HA -0.05 0.03 0.40 -0.75 4.35 3.98 3mjfA1 LEU 312 HB2 -0.04 0.05 0.04 -0.04 1.64 1.65 3mjfA1 LEU 312 HB3 -0.05 0.07 0.09 -0.04 1.64 1.71 3mjfA1 LEU 312 HG -0.02 -0.05 -0.14 -0.04 1.64 1.39 3mjfA1 LEU 312 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 3mjfA1 LEU 312 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 3mjfA1 ALA 313 H -0.10 0.57 -0.22 -0.55 8.40 8.11 3mjfA1 ALA 313 HA -0.03 0.01 0.26 -0.75 4.34 3.83 3mjfA1 ALA 313 HB3 -0.05 0.03 -0.08 -0.04 1.41 1.27 3mjfA1 GLY 314 H -0.20 0.54 -0.36 -0.55 8.43 7.86 3mjfA1 GLY 314 HA2 0.03 -0.13 0.42 -0.51 4.01 3.82 3mjfA1 GLY 314 HA3 -0.17 0.08 0.24 -0.51 4.01 3.65 3mjfA1 THR 315 H -0.01 0.49 -0.36 -0.55 8.28 7.85 3mjfA1 THR 315 HA 0.10 0.15 0.93 -0.75 4.39 4.81 3mjfA1 THR 315 HB 0.06 -0.08 0.14 -0.04 4.32 4.40 3mjfA1 THR 315 HG23 0.12 0.07 -0.22 -0.04 1.22 1.14 3mjfA1 GLN 316 H 0.02 0.31 -0.22 -0.55 8.47 8.03 3mjfA1 GLN 316 HA 0.02 0.17 0.72 -0.75 4.36 4.52 3mjfA1 GLN 316 HB2 0.00 -0.04 0.06 -0.04 2.15 2.13 3mjfA1 GLN 316 HB3 0.01 -0.05 0.12 -0.04 2.02 2.06 3mjfA1 GLN 316 HG2 0.01 0.02 -0.09 -0.04 2.40 2.30 3mjfA1 GLN 316 HG3 0.01 0.12 -0.18 -0.04 2.39 2.29 3mjfA1 GLN 316 HE21 -0.00 -0.03 -0.06 -0.04 6.97 6.84 3mjfA1 GLN 316 HE22 0.00 0.04 -0.06 -0.04 7.69 7.63 3mjfA1 GLY 317 H 0.03 0.19 -0.12 -0.55 8.43 7.99 3mjfA1 GLY 317 HA2 0.04 -0.02 0.36 -0.51 4.01 3.88 3mjfA1 GLY 317 HA3 0.03 0.10 0.51 -0.51 4.01 4.14 3mjfA1 LYS 318 H 0.02 0.56 -0.04 -0.55 8.42 8.41 3mjfA1 LYS 318 HA 0.02 0.17 0.64 -0.75 4.32 4.40 3mjfA1 LYS 318 HB2 -0.00 0.02 0.02 -0.04 1.87 1.87 3mjfA1 LYS 318 HB3 0.00 -0.04 0.09 -0.04 1.79 1.80 3mjfA1 LYS 318 HG2 0.01 -0.00 -0.14 -0.04 1.46 1.29 3mjfA1 LYS 318 HG3 0.01 0.27 -0.32 -0.04 1.46 1.38 3mjfA1 LYS 318 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 3mjfA1 LYS 318 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 3mjfA1 LYS 318 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3mjfA1 LYS 318 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 3mjfA1 LEU 319 H 0.04 0.13 -0.21 -0.55 8.37 7.78 3mjfA1 LEU 319 HA 0.01 0.13 0.21 -0.75 4.35 3.94 3mjfA1 LEU 319 HB2 0.07 -0.10 -0.20 -0.04 1.64 1.37 3mjfA1 LEU 319 HB3 0.05 0.06 -0.23 -0.04 1.64 1.49 3mjfA1 LEU 319 HG 0.01 -0.04 -0.25 -0.04 1.64 1.33 3mjfA1 LEU 319 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.79 3mjfA1 LEU 319 HD23 -0.06 0.04 -0.14 -0.04 0.89 0.68 3mjfA1 ASN 320 H 0.06 0.08 -0.36 -0.55 8.53 7.77 3mjfA1 ASN 320 HA 0.09 0.14 0.39 -0.75 4.76 4.62 3mjfA1 ASN 320 HB2 0.06 0.04 0.09 -0.04 2.88 3.03 3mjfA1 ASN 320 HB3 0.09 -0.08 0.03 -0.04 2.79 2.80 3mjfA1 ASN 320 HD21 0.03 0.01 -0.09 -0.04 7.03 6.94 3mjfA1 ASN 320 HD22 0.03 -0.01 -0.06 -0.04 7.74 7.66 3mjfA1 GLU 321 H 0.03 0.37 -0.54 -0.55 8.60 7.91 3mjfA1 GLU 321 HA 0.02 0.13 0.77 -0.75 4.29 4.46 3mjfA1 GLU 321 HB2 0.01 0.12 -0.01 -0.04 2.09 2.17 3mjfA1 GLU 321 HB3 0.01 -0.05 0.11 -0.04 1.99 2.02 3mjfA1 GLU 321 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 3mjfA1 GLU 321 HG3 0.02 -0.08 -0.06 -0.04 2.34 2.18 3mjfA1 LYS 322 H 0.03 0.50 -0.19 -0.55 8.42 8.21 3mjfA1 LYS 322 HA 0.00 0.13 0.94 -0.75 4.32 4.64 3mjfA1 LYS 322 HB2 0.01 0.06 0.01 -0.04 1.87 1.91 3mjfA1 LYS 322 HB3 -0.01 0.04 -0.03 -0.04 1.79 1.76 3mjfA1 LYS 322 HG2 -0.01 0.07 -0.17 -0.04 1.46 1.31 3mjfA1 LYS 322 HG3 -0.03 -0.06 -0.11 -0.04 1.46 1.22 3mjfA1 LYS 322 HD2 -0.03 -0.04 -0.07 -0.04 1.69 1.51 3mjfA1 LYS 322 HD3 -0.01 0.13 -0.17 -0.04 1.68 1.58 3mjfA1 LYS 322 HE2 -0.02 0.01 -0.12 -0.04 2.99 2.82 3mjfA1 LYS 322 HE3 -0.04 0.02 -0.12 -0.04 2.99 2.81 3mjfA1 THR 323 H -0.00 0.16 0.18 -0.55 8.28 8.07 3mjfA1 THR 323 HA 0.06 0.21 0.77 -0.75 4.39 4.68 3mjfA1 THR 323 HB 0.05 0.03 0.10 -0.04 4.32 4.46 3mjfA1 THR 323 HG23 0.04 0.01 -0.19 -0.04 1.22 1.04 3mjfA1 SER 324 H 0.10 0.23 0.15 -0.55 8.46 8.39 3mjfA1 SER 324 HA -0.14 0.14 0.87 -0.75 4.49 4.61 3mjfA1 SER 324 HB2 -0.13 0.05 -0.02 -0.04 3.95 3.81 3mjfA1 SER 324 HB3 0.13 0.03 -0.07 -0.04 3.93 3.98 3mjfA1 ASP 325 H -0.50 0.17 0.15 -0.55 8.40 7.67 3mjfA1 ASP 325 HA -0.09 0.00 0.75 -0.75 4.63 4.54 3mjfA1 ASP 325 HB2 -0.13 0.00 -0.12 -0.04 2.71 2.42 3mjfA1 ASP 325 HB3 -0.23 -0.06 -0.05 -0.04 2.70 2.32 3mjfA1 TRP 326 H 0.10 0.21 0.17 -0.55 7.97 7.90 3mjfA1 TRP 326 HA 0.03 0.46 0.92 -0.75 4.62 5.27 3mjfA1 TRP 326 HB2 0.02 -0.09 -0.07 -0.04 3.23 3.05 3mjfA1 TRP 326 HB3 0.03 0.15 -0.03 -0.04 3.23 3.34 3mjfA1 TRP 326 HD1 0.01 -0.02 -0.18 -0.04 7.22 6.99 3mjfA1 TRP 326 HE1 0.01 0.02 -0.15 -0.04 10.20 10.04 3mjfA1 TRP 326 HE3 0.04 0.02 0.03 -0.04 7.59 7.63 3mjfA1 TRP 326 HZ2 0.02 0.03 -0.19 -0.04 7.44 7.26 3mjfA1 TRP 326 HZ3 0.04 0.20 0.04 -0.04 7.13 7.37 3mjfA1 TRP 326 HH2 0.04 -0.07 -0.12 -0.04 7.19 6.99 3mjfA1 ASP 327 H 0.21 0.83 0.38 -0.55 8.40 9.26 3mjfA1 ASP 327 HA 0.10 -0.08 0.63 -0.75 4.63 4.53 3mjfA1 ASP 327 HB2 0.13 0.14 0.22 -0.04 2.71 3.16 3mjfA1 ASP 327 HB3 0.16 0.11 0.16 -0.04 2.70 3.09 3mjfA1 GLU 328 H 0.09 0.07 0.22 -0.55 8.60 8.43 3mjfA1 GLU 328 HA 0.10 0.12 0.41 -0.75 4.29 4.16 3mjfA1 GLU 328 HB2 0.06 -0.01 0.15 -0.04 2.09 2.24 3mjfA1 GLU 328 HB3 0.07 0.01 0.18 -0.04 1.99 2.21 3mjfA1 GLU 328 HG2 0.05 -0.06 0.09 -0.04 2.34 2.38 3mjfA1 GLU 328 HG3 0.05 0.03 -0.17 -0.04 2.34 2.20 3mjfA1 ARG 329 H 0.09 -0.04 -0.31 -0.55 8.46 7.63 3mjfA1 ARG 329 HA 0.06 0.10 0.54 -0.75 4.34 4.28 3mjfA1 ARG 329 HB2 0.08 -0.04 -0.00 -0.04 1.90 1.90 3mjfA1 ARG 329 HB3 0.07 0.23 -0.02 -0.04 1.80 2.04 3mjfA1 ARG 329 HG2 0.04 -0.03 -0.07 -0.04 1.67 1.57 3mjfA1 ARG 329 HG3 0.06 -0.09 -0.02 -0.04 1.67 1.58 3mjfA1 ARG 329 HD2 0.05 -0.06 -0.24 -0.04 3.22 2.93 3mjfA1 ARG 329 HD3 0.04 -0.06 -0.11 -0.04 3.22 3.06 3mjfA1 PRO 330 HA 0.09 0.33 0.68 -0.51 4.44 5.02 3mjfA1 PRO 330 HB2 0.09 -0.08 -0.04 -0.04 2.28 2.21 3mjfA1 PRO 330 HB3 0.08 0.06 0.13 -0.04 2.02 2.25 3mjfA1 PRO 330 HG2 0.05 -0.04 -0.47 -0.04 2.03 1.52 3mjfA1 PRO 330 HG3 0.04 -0.21 -0.13 -0.04 2.03 1.69 3mjfA1 PRO 330 HD2 0.05 0.24 0.13 -0.04 3.68 4.06 3mjfA1 PRO 330 HD3 0.05 0.20 0.21 -0.04 3.65 4.06 3mjfA1 SER 331 H 0.11 0.58 0.41 -0.55 8.46 9.02 3mjfA1 SER 331 HA 0.09 0.00 0.93 -0.75 4.49 4.75 3mjfA1 SER 331 HB2 0.08 0.00 -0.01 -0.04 3.95 3.99 3mjfA1 SER 331 HB3 0.11 0.00 -0.12 -0.04 3.93 3.88 3mjfA1 LEU 332 H 0.06 0.65 0.36 -0.55 8.37 8.89 3mjfA1 LEU 332 HA 0.12 0.22 1.01 -0.75 4.35 4.94 3mjfA1 LEU 332 HB2 0.09 -0.04 -0.29 -0.04 1.64 1.37 3mjfA1 LEU 332 HB3 0.04 0.00 -0.21 -0.04 1.64 1.43 3mjfA1 LEU 332 HG 0.10 0.06 -0.21 -0.04 1.64 1.54 3mjfA1 LEU 332 HD13 0.01 0.01 -0.24 -0.04 0.93 0.67 3mjfA1 LEU 332 HD23 -0.04 -0.01 -0.43 -0.04 0.89 0.37 3mjfA1 GLY 333 H 0.03 0.77 0.36 -0.55 8.43 9.04 3mjfA1 GLY 333 HA2 -0.08 0.40 1.01 -0.51 4.01 4.83 3mjfA1 GLY 333 HA3 -0.03 -0.03 0.21 -0.51 4.01 3.65 3mjfA1 VAL 334 H -0.18 0.70 0.25 -0.55 8.24 8.47 3mjfA1 VAL 334 HA -0.15 0.09 0.98 -0.75 4.13 4.30 3mjfA1 VAL 334 HB -0.41 0.02 0.11 -0.04 2.12 1.80 3mjfA1 VAL 334 HG13 -0.26 0.02 -0.04 -0.04 0.97 0.65 3mjfA1 VAL 334 HG23 -0.79 0.00 -0.13 -0.04 0.95 -0.02 3mjfA1 VAL 335 H -0.10 0.19 0.22 -0.55 8.24 8.00 3mjfA1 VAL 335 HA -0.11 0.26 1.05 -0.75 4.13 4.58 3mjfA1 VAL 335 HB -0.11 -0.01 0.09 -0.04 2.12 2.05 3mjfA1 VAL 335 HG13 -0.18 -0.01 -0.19 -0.04 0.97 0.54 3mjfA1 VAL 335 HG23 -0.08 0.05 0.19 -0.04 0.95 1.07 3mjfA1 LEU 336 H -0.09 0.48 0.30 -0.55 8.37 8.51 3mjfA1 LEU 336 HA -0.20 0.32 0.95 -0.75 4.35 4.67 3mjfA1 LEU 336 HB2 0.06 -0.13 0.17 -0.04 1.64 1.69 3mjfA1 LEU 336 HB3 0.02 0.01 0.03 -0.04 1.64 1.66 3mjfA1 LEU 336 HG -0.17 0.06 -0.04 -0.04 1.64 1.45 3mjfA1 LEU 336 HD13 -0.14 0.03 -0.28 -0.04 0.93 0.50 3mjfA1 LEU 336 HD23 -0.07 0.02 -0.04 -0.04 0.89 0.75 3mjfA1 ALA 337 H -0.41 0.75 0.40 -0.55 8.40 8.59 3mjfA1 ALA 337 HA -0.16 0.02 1.13 -0.75 4.34 4.58 3mjfA1 ALA 337 HB3 -0.63 0.01 0.02 -0.04 1.41 0.77 3mjfA1 ALA 338 H -0.06 0.66 0.38 -0.55 8.40 8.84 3mjfA1 ALA 338 HA 0.55 0.06 0.65 -0.75 4.34 4.85 3mjfA1 ALA 338 HB3 0.12 -0.02 0.10 -0.04 1.41 1.58 3mjfA1 GLY 339 H 0.35 0.23 0.17 -0.55 8.43 8.64 3mjfA1 GLY 339 HA2 0.12 -0.01 0.30 -0.51 4.01 3.91 3mjfA1 GLY 339 HA3 0.13 0.03 0.43 -0.51 4.01 4.10 3mjfA1 GLY 340 H -0.06 0.13 0.13 -0.55 8.43 8.08 3mjfA1 GLY 340 HA2 0.05 -0.08 0.39 -0.51 4.01 3.85 3mjfA1 GLY 340 HA3 0.17 0.39 0.91 -0.51 4.01 4.97 3mjfA1 TYR 341 H 0.42 0.57 -0.10 -0.55 8.29 8.63 3mjfA1 TYR 341 HA 0.20 0.11 0.34 -0.75 4.56 4.45 3mjfA1 TYR 341 HB2 -0.13 0.00 0.14 -0.04 3.06 3.03 3mjfA1 TYR 341 HB3 0.24 0.04 0.08 -0.04 2.98 3.30 3mjfA1 TYR 341 HD2 0.01 0.05 -0.07 -0.04 7.15 7.10 3mjfA1 TYR 341 HE2 -0.02 0.00 0.00 -0.04 6.85 6.80 3mjfA1 PRO 342 HA -0.70 -0.03 0.36 -0.51 4.44 3.55 3mjfA1 PRO 342 HB2 -0.27 0.00 0.16 -0.04 2.28 2.13 3mjfA1 PRO 342 HB3 -0.79 -0.09 0.14 -0.04 2.02 1.24 3mjfA1 PRO 342 HG2 -0.13 -0.03 -0.01 -0.04 2.03 1.82 3mjfA1 PRO 342 HG3 -0.17 0.18 -0.06 -0.04 2.03 1.93 3mjfA1 PRO 342 HD2 -0.08 0.07 0.23 -0.04 3.68 3.86 3mjfA1 PRO 342 HD3 -0.18 0.08 0.20 -0.04 3.65 3.71 3mjfA1 ALA 343 H 0.01 0.41 0.15 -0.55 8.40 8.43 3mjfA1 ALA 343 HA 0.03 0.09 0.75 -0.75 4.34 4.45 3mjfA1 ALA 343 HB3 0.02 0.01 0.20 -0.04 1.41 1.60 3mjfA1 ASP 344 H 0.03 0.06 0.12 -0.55 8.40 8.06 3mjfA1 ASP 344 HA -0.08 0.00 0.35 -0.75 4.63 4.15 3mjfA1 ASP 344 HB2 -0.00 0.00 0.08 -0.04 2.71 2.75 3mjfA1 ASP 344 HB3 -0.07 0.00 -0.01 -0.04 2.70 2.58 3mjfA1 TYR 345 H -0.45 0.29 0.18 -0.55 8.29 7.75 3mjfA1 TYR 345 HA 0.09 0.29 0.74 -0.75 4.56 4.93 3mjfA1 TYR 345 HB2 0.16 0.04 -0.15 -0.04 3.06 3.07 3mjfA1 TYR 345 HB3 0.18 -0.00 -0.43 -0.04 2.98 2.69 3mjfA1 TYR 345 HD2 0.13 0.28 -0.38 -0.04 7.15 7.14 3mjfA1 TYR 345 HE2 0.09 -0.02 -0.18 -0.04 6.85 6.70 3mjfA1 ARG 346 H 0.23 0.25 0.12 -0.55 8.46 8.51 3mjfA1 ARG 346 HA 0.02 0.12 0.66 -0.75 4.34 4.39 3mjfA1 ARG 346 HB2 0.09 0.03 0.07 -0.04 1.90 2.04 3mjfA1 ARG 346 HB3 0.14 0.01 0.06 -0.04 1.80 1.97 3mjfA1 ARG 346 HG2 0.05 -0.03 -0.22 -0.04 1.67 1.43 3mjfA1 ARG 346 HG3 0.03 -0.00 0.09 -0.04 1.67 1.75 3mjfA1 ARG 346 HD2 0.04 0.03 -0.01 -0.04 3.22 3.23 3mjfA1 ARG 346 HD3 0.05 -0.00 -0.01 -0.04 3.22 3.22 3mjfA1 GLN 347 H 0.01 0.21 0.20 -0.55 8.47 8.35 3mjfA1 GLN 347 HA 0.03 0.00 0.68 -0.75 4.36 4.32 3mjfA1 GLN 347 HB2 -0.01 0.00 0.04 -0.04 2.15 2.14 3mjfA1 GLN 347 HB3 -0.00 0.00 0.03 -0.04 2.02 2.01 3mjfA1 GLN 347 HG2 0.23 0.00 -0.24 -0.04 2.40 2.34 3mjfA1 GLN 347 HG3 0.00 0.00 -0.25 -0.04 2.39 2.11 3mjfA1 GLN 347 HE21 0.07 0.01 -0.13 -0.04 6.97 6.88 3mjfA1 GLN 347 HE22 0.11 -0.01 -0.16 -0.04 7.69 7.59 3mjfA1 GLY 348 H -0.08 0.56 0.21 -0.55 8.43 8.58 3mjfA1 GLY 348 HA2 -0.06 0.06 0.29 -0.51 4.01 3.78 3mjfA1 GLY 348 HA3 -0.03 0.19 0.72 -0.51 4.01 4.38 3mjfA1 ASP 349 H -0.10 0.02 -0.06 -0.55 8.40 7.70 3mjfA1 ASP 349 HA -0.01 0.13 0.58 -0.75 4.63 4.58 3mjfA1 ASP 349 HB2 -0.18 -0.06 0.08 -0.04 2.71 2.51 3mjfA1 ASP 349 HB3 0.09 0.06 -0.00 -0.04 2.70 2.80 3mjfA1 VAL 350 H -0.02 0.12 0.23 -0.55 8.24 8.02 3mjfA1 VAL 350 HA -0.15 0.20 0.63 -0.75 4.13 4.05 3mjfA1 VAL 350 HB -0.09 -0.05 0.15 -0.04 2.12 2.10 3mjfA1 VAL 350 HG13 -0.32 0.01 -0.11 -0.04 0.97 0.51 3mjfA1 VAL 350 HG23 -0.03 0.00 0.03 -0.04 0.95 0.92 3mjfA1 ILE 351 H -0.20 0.69 0.40 -0.55 8.25 8.58 3mjfA1 ILE 351 HA 0.09 0.15 0.77 -0.75 4.18 4.44 3mjfA1 ILE 351 HB -0.12 -0.03 0.09 -0.04 1.89 1.79 3mjfA1 ILE 351 HG12 -0.70 -0.02 -0.18 -0.04 1.49 0.55 3mjfA1 ILE 351 HG13 -0.39 0.08 -0.11 -0.04 1.21 0.75 3mjfA1 ILE 351 HG23 0.15 -0.02 -0.24 -0.04 0.93 0.78 3mjfA1 ILE 351 HD13 -0.47 -0.02 -0.23 -0.04 0.88 0.11 3mjfA1 HIS 352 H 0.15 0.73 0.43 -0.55 8.41 9.17 3mjfA1 HIS 352 HA 0.07 0.12 0.91 -0.75 4.63 4.97 3mjfA1 HIS 352 HB2 0.08 0.02 0.13 -0.04 3.26 3.46 3mjfA1 HIS 352 HB3 0.05 -0.00 0.10 -0.04 3.20 3.31 3mjfA1 HIS 352 HD2 0.10 -0.01 0.01 -0.04 6.97 7.02 3mjfA1 HIS 352 HE1 0.04 -0.00 -0.03 -0.04 7.75 7.71 3mjfA1 GLY 353 H 0.14 0.15 0.18 -0.55 8.43 8.36 3mjfA1 GLY 353 HA2 0.07 0.02 0.29 -0.51 4.01 3.88 3mjfA1 GLY 353 HA3 0.08 0.32 0.41 -0.51 4.01 4.31 3mjfA1 LEU 354 H 0.07 0.02 -0.24 -0.55 8.37 7.67 3mjfA1 LEU 354 HA 0.03 0.08 0.36 -0.75 4.35 4.07 3mjfA1 LEU 354 HB2 0.06 -0.02 -0.02 -0.04 1.64 1.62 3mjfA1 LEU 354 HB3 0.07 0.12 -0.04 -0.04 1.64 1.75 3mjfA1 LEU 354 HG 0.04 -0.03 -0.22 -0.04 1.64 1.39 3mjfA1 LEU 354 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.88 3mjfA1 LEU 354 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.70 3mjfA1 PRO 355 HA 0.01 0.03 0.42 -0.51 4.44 4.39 3mjfA1 PRO 355 HB2 -0.01 0.21 -0.01 -0.04 2.28 2.43 3mjfA1 PRO 355 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 3mjfA1 PRO 355 HG2 0.00 0.03 0.03 -0.04 2.03 2.06 3mjfA1 PRO 355 HG3 -0.05 -0.01 0.07 -0.04 2.03 2.00 3mjfA1 PRO 355 HD2 0.04 0.03 0.14 -0.04 3.68 3.85 3mjfA1 PRO 355 HD3 -0.01 0.17 0.18 -0.04 3.65 3.95 3mjfA1 GLN 356 H 0.02 0.09 0.18 -0.55 8.47 8.22 3mjfA1 GLN 356 HA 0.03 0.27 0.95 -0.75 4.36 4.85 3mjfA1 GLN 356 HB2 0.02 0.00 0.11 -0.04 2.15 2.24 3mjfA1 GLN 356 HB3 0.02 0.01 0.15 -0.04 2.02 2.16 3mjfA1 GLN 356 HG2 0.03 0.05 -0.05 -0.04 2.40 2.39 3mjfA1 GLN 356 HG3 0.03 -0.04 0.01 -0.04 2.39 2.35 3mjfA1 GLN 356 HE21 0.07 -0.09 -0.16 -0.04 6.97 6.75 3mjfA1 GLN 356 HE22 0.05 0.38 -0.29 -0.04 7.69 7.78 3mjfA1 GLN 357 H 0.02 0.13 -0.02 -0.55 8.47 8.06 3mjfA1 GLN 357 HA 0.03 0.18 0.74 -0.75 4.36 4.56 3mjfA1 GLN 357 HB2 0.02 -0.01 -0.00 -0.04 2.15 2.11 3mjfA1 GLN 357 HB3 0.02 0.07 0.10 -0.04 2.02 2.18 3mjfA1 GLN 357 HG2 0.02 0.12 -0.09 -0.04 2.40 2.41 3mjfA1 GLN 357 HG3 0.02 -0.21 -0.50 -0.04 2.39 1.66 3mjfA1 GLN 357 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.92 3mjfA1 GLN 357 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 3mjfA1 GLU 358 H 0.03 0.13 0.11 -0.55 8.60 8.33 3mjfA1 GLU 358 HA -0.00 0.05 0.63 -0.75 4.29 4.22 3mjfA1 GLU 358 HB2 0.07 -0.01 0.14 -0.04 2.09 2.25 3mjfA1 GLU 358 HB3 0.07 0.07 0.06 -0.04 1.99 2.14 3mjfA1 GLU 358 HG2 -0.02 -0.02 0.14 -0.04 2.34 2.41 3mjfA1 GLU 358 HG3 0.06 -0.02 0.04 -0.04 2.34 2.38 3mjfA1 VAL 359 H -0.01 0.22 0.16 -0.55 8.24 8.06 3mjfA1 VAL 359 HA 0.05 0.21 0.81 -0.75 4.13 4.44 3mjfA1 VAL 359 HB 0.10 -0.01 0.07 -0.04 2.12 2.24 3mjfA1 VAL 359 HG13 0.03 0.02 -0.10 -0.04 0.97 0.87 3mjfA1 VAL 359 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.74 3mjfA1 LYS 360 H 0.08 0.12 0.10 -0.55 8.42 8.17 3mjfA1 LYS 360 HA 0.08 0.04 0.42 -0.75 4.32 4.11 3mjfA1 LYS 360 HB2 0.05 0.02 0.10 -0.04 1.87 2.01 3mjfA1 LYS 360 HB3 0.07 -0.02 0.14 -0.04 1.79 1.93 3mjfA1 LYS 360 HG2 0.04 0.00 -0.21 -0.04 1.46 1.25 3mjfA1 LYS 360 HG3 0.06 0.01 -0.00 -0.04 1.46 1.48 3mjfA1 LYS 360 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 3mjfA1 LYS 360 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 3mjfA1 LYS 360 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 3mjfA1 LYS 360 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 3mjfA1 ASP 361 H 0.11 0.16 0.24 -0.55 8.40 8.36 3mjfA1 ASP 361 HA 0.12 0.07 0.38 -0.75 4.63 4.45 3mjfA1 ASP 361 HB2 0.18 0.14 -0.34 -0.04 2.71 2.65 3mjfA1 ASP 361 HB3 0.18 -0.04 0.23 -0.04 2.70 3.03 3mjfA1 GLY 362 H 0.04 0.42 -0.19 -0.55 8.43 8.16 3mjfA1 GLY 362 HA2 -0.12 0.20 0.85 -0.51 4.01 4.43 3mjfA1 GLY 362 HA3 -0.21 -0.04 0.32 -0.51 4.01 3.57 3mjfA1 LYS 363 H -0.30 0.71 0.34 -0.55 8.42 8.61 3mjfA1 LYS 363 HA -0.40 0.05 0.58 -0.75 4.32 3.80 3mjfA1 LYS 363 HB2 -0.70 0.13 -0.19 -0.04 1.87 1.07 3mjfA1 LYS 363 HB3 -1.05 -0.02 -0.05 -0.04 1.79 0.63 3mjfA1 LYS 363 HG2 -2.36 0.02 -0.14 -0.04 1.46 -1.06 3mjfA1 LYS 363 HG3 -1.79 -0.07 -0.46 -0.04 1.46 -0.90 3mjfA1 LYS 363 HD2 -0.49 -0.10 0.11 -0.04 1.69 1.17 3mjfA1 LYS 363 HD3 -0.57 0.06 0.04 -0.04 1.68 1.18 3mjfA1 LYS 363 HE2 -1.07 -0.01 -0.08 -0.04 2.99 1.79 3mjfA1 LYS 363 HE3 -0.62 0.06 -0.09 -0.04 2.99 2.29 3mjfA1 VAL 364 H -0.35 0.21 0.10 -0.55 8.24 7.65 3mjfA1 VAL 364 HA -0.25 0.16 0.97 -0.75 4.13 4.26 3mjfA1 VAL 364 HB -0.07 0.03 0.14 -0.04 2.12 2.18 3mjfA1 VAL 364 HG13 -0.08 -0.03 -0.20 -0.04 0.97 0.62 3mjfA1 VAL 364 HG23 -0.13 0.01 -0.03 -0.04 0.95 0.76 3mjfA1 PHE 365 H -0.16 0.69 0.23 -0.55 8.34 8.55 3mjfA1 PHE 365 HA -0.32 0.14 0.80 -0.75 4.62 4.49 3mjfA1 PHE 365 HB2 -0.18 -0.01 0.11 -0.04 3.15 3.03 3mjfA1 PHE 365 HB3 -0.17 -0.03 -0.06 -0.04 3.06 2.76 3mjfA1 PHE 365 HD2 -0.74 -0.05 -0.14 -0.04 7.28 6.32 3mjfA1 PHE 365 HE2 -0.66 0.10 -0.15 -0.04 7.38 6.63 3mjfA1 PHE 365 HZ -1.19 0.14 -0.09 -0.04 7.32 6.15 3mjfA1 HIS 366 H 1.01 0.15 0.11 -0.55 8.41 9.13 3mjfA1 HIS 366 HA 0.04 0.20 0.71 -0.75 4.63 4.82 3mjfA1 HIS 366 HB2 0.04 -0.15 0.06 -0.04 3.26 3.18 3mjfA1 HIS 366 HB3 -0.03 0.04 -0.12 -0.04 3.20 3.06 3mjfA1 HIS 366 HD2 0.10 0.12 -0.26 -0.04 6.97 6.89 3mjfA1 HIS 366 HE1 -0.06 0.05 -0.18 -0.04 7.75 7.51 3mjfA1 ALA 367 H -0.02 0.77 0.06 -0.55 8.40 8.66 3mjfA1 ALA 367 HA 0.00 -0.02 0.64 -0.75 4.34 4.21 3mjfA1 ALA 367 HB3 -0.07 -0.01 -0.10 -0.04 1.41 1.18 3mjfA1 GLY 368 H -0.12 0.52 0.28 -0.55 8.43 8.57 3mjfA1 GLY 368 HA2 -0.07 0.19 0.47 -0.51 4.01 4.08 3mjfA1 GLY 368 HA3 -0.12 -0.06 0.16 -0.51 4.01 3.48 3mjfA1 THR 369 H -0.05 0.54 0.23 -0.55 8.28 8.45 3mjfA1 THR 369 HA -0.14 0.29 0.84 -0.75 4.39 4.63 3mjfA1 THR 369 HB -0.02 0.06 -0.02 -0.04 4.32 4.30 3mjfA1 THR 369 HG23 -0.25 0.03 -0.29 -0.04 1.22 0.67 3mjfA1 LYS 370 H -0.09 0.64 0.28 -0.55 8.42 8.69 3mjfA1 LYS 370 HA -0.07 0.07 0.73 -0.75 4.32 4.29 3mjfA1 LYS 370 HB2 -0.06 0.06 -0.05 -0.04 1.87 1.79 3mjfA1 LYS 370 HB3 -0.07 0.01 -0.06 -0.04 1.79 1.63 3mjfA1 LYS 370 HG2 -0.06 -0.06 -0.34 -0.04 1.46 0.96 3mjfA1 LYS 370 HG3 -0.06 0.10 -0.16 -0.04 1.46 1.30 3mjfA1 LYS 370 HD2 -0.04 0.02 -0.09 -0.04 1.69 1.54 3mjfA1 LYS 370 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.55 3mjfA1 LYS 370 HE2 -0.04 -0.01 -0.08 -0.04 2.99 2.82 3mjfA1 LYS 370 HE3 -0.05 -0.03 -0.11 -0.04 2.99 2.77 3mjfA1 LEU 371 H -0.09 0.22 0.07 -0.55 8.37 8.03 3mjfA1 LEU 371 HA -0.13 0.20 0.78 -0.75 4.35 4.45 3mjfA1 LEU 371 HB2 -0.16 -0.09 0.07 -0.04 1.64 1.42 3mjfA1 LEU 371 HB3 -0.13 -0.00 0.15 -0.04 1.64 1.62 3mjfA1 LEU 371 HG -0.24 0.12 -0.15 -0.04 1.64 1.33 3mjfA1 LEU 371 HD13 -0.56 0.02 -0.20 -0.04 0.93 0.15 3mjfA1 LEU 371 HD23 -0.25 0.01 -0.07 -0.04 0.89 0.55 3mjfA1 ASN 372 H -0.08 0.61 0.23 -0.55 8.53 8.74 3mjfA1 ASN 372 HA -0.04 0.19 0.71 -0.75 4.76 4.86 3mjfA1 ASN 372 HB2 -0.03 -0.06 0.17 -0.04 2.88 2.91 3mjfA1 ASN 372 HB3 -0.04 0.04 0.00 -0.04 2.79 2.75 3mjfA1 ASN 372 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.94 3mjfA1 ASN 372 HD22 -0.03 0.04 -0.03 -0.04 7.74 7.67 3mjfA1 GLY 373 H -0.02 0.15 0.15 -0.55 8.43 8.17 3mjfA1 GLY 373 HA2 -0.00 0.15 0.39 -0.51 4.01 4.04 3mjfA1 GLY 373 HA3 0.00 0.05 0.33 -0.51 4.01 3.89 3mjfA1 ASN 374 H 0.01 -0.02 -0.28 -0.55 8.53 7.70 3mjfA1 ASN 374 HA 0.04 0.25 0.74 -0.75 4.76 5.04 3mjfA1 ASN 374 HB2 0.02 -0.08 0.04 -0.04 2.88 2.82 3mjfA1 ASN 374 HB3 0.03 0.06 0.15 -0.04 2.79 2.99 3mjfA1 ASN 374 HD21 0.01 0.03 -0.01 -0.04 7.03 7.01 3mjfA1 ASN 374 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 3mjfA1 HIS 375 H 0.05 0.39 -0.45 -0.55 8.41 7.85 3mjfA1 HIS 375 HA -0.01 0.11 0.20 -0.75 4.63 4.17 3mjfA1 HIS 375 HB2 -0.00 0.01 -0.14 -0.04 3.26 3.08 3mjfA1 HIS 375 HB3 0.00 0.06 0.18 -0.04 3.20 3.40 3mjfA1 HIS 375 HD2 -0.01 0.02 -0.02 -0.04 6.97 6.92 3mjfA1 HIS 375 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.70 3mjfA1 GLU 376 H 0.01 -0.09 -0.40 -0.55 8.60 7.58 3mjfA1 GLU 376 HA 0.02 0.21 0.79 -0.75 4.29 4.55 3mjfA1 GLU 376 HB2 -0.02 -0.13 -0.01 -0.04 2.09 1.89 3mjfA1 GLU 376 HB3 -0.04 0.04 -0.06 -0.04 1.99 1.89 3mjfA1 GLU 376 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 3mjfA1 GLU 376 HG3 0.03 0.11 -0.14 -0.04 2.34 2.30 3mjfA1 VAL 377 H -0.05 0.25 0.18 -0.55 8.24 8.07 3mjfA1 VAL 377 HA -0.09 0.22 0.98 -0.75 4.13 4.49 3mjfA1 VAL 377 HB -0.04 0.04 0.16 -0.04 2.12 2.23 3mjfA1 VAL 377 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.68 3mjfA1 VAL 377 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.82 3mjfA1 VAL 378 H -0.11 0.69 0.31 -0.55 8.24 8.58 3mjfA1 VAL 378 HA -0.20 0.38 1.14 -0.75 4.13 4.70 3mjfA1 VAL 378 HB -0.12 -0.11 -0.20 -0.04 2.12 1.65 3mjfA1 VAL 378 HG13 -0.08 -0.01 -0.34 -0.04 0.97 0.50 3mjfA1 VAL 378 HG23 -0.08 0.02 -0.11 -0.04 0.95 0.73 3mjfA1 THR 379 H -0.33 0.51 0.21 -0.55 8.28 8.12 3mjfA1 THR 379 HA -0.40 0.20 0.59 -0.75 4.39 4.03 3mjfA1 THR 379 HB -0.39 0.10 0.15 -0.04 4.32 4.13 3mjfA1 THR 379 HG23 -1.46 0.08 -0.01 -0.04 1.22 -0.22 3mjfA1 ASN 380 H -0.18 0.67 0.19 -0.55 8.53 8.67 3mjfA1 ASN 380 HA -0.03 0.05 0.69 -0.75 4.76 4.71 3mjfA1 ASN 380 HB2 -0.08 0.06 -0.47 -0.04 2.88 2.35 3mjfA1 ASN 380 HB3 -0.07 -0.05 -0.35 -0.04 2.79 2.28 3mjfA1 ASN 380 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 3mjfA1 ASN 380 HD22 -0.04 0.05 -0.05 -0.04 7.74 7.66 3mjfA1 GLY 381 H -0.02 0.26 0.11 -0.55 8.43 8.24 3mjfA1 GLY 381 HA2 0.13 0.05 0.34 -0.51 4.01 4.02 3mjfA1 GLY 381 HA3 -0.08 0.07 0.50 -0.51 4.01 3.99 3mjfA1 GLY 382 H -0.30 0.11 0.16 -0.55 8.43 7.85 3mjfA1 GLY 382 HA2 -1.47 0.13 0.28 -0.51 4.01 2.45 3mjfA1 GLY 382 HA3 -0.80 0.05 0.37 -0.51 4.01 3.12 3mjfA1 ARG 383 H -0.51 0.04 0.08 -0.55 8.46 7.52 3mjfA1 ARG 383 HA -0.42 0.19 0.86 -0.75 4.34 4.21 3mjfA1 ARG 383 HB2 -0.28 -0.12 0.12 -0.04 1.90 1.58 3mjfA1 ARG 383 HB3 -0.24 0.08 -0.04 -0.04 1.80 1.57 3mjfA1 ARG 383 HG2 -0.53 0.11 -0.07 -0.04 1.67 1.15 3mjfA1 ARG 383 HG3 -0.97 -0.13 -0.05 -0.04 1.67 0.48 3mjfA1 ARG 383 HD2 -0.12 0.19 -0.04 -0.04 3.22 3.20 3mjfA1 ARG 383 HD3 0.00 -0.06 -0.03 -0.04 3.22 3.09 3mjfA1 VAL 384 H -0.13 0.70 0.41 -0.55 8.24 8.66 3mjfA1 VAL 384 HA -0.20 -0.00 0.65 -0.75 4.13 3.83 3mjfA1 VAL 384 HB 0.04 0.15 0.05 -0.04 2.12 2.33 3mjfA1 VAL 384 HG13 -0.66 0.02 -0.18 -0.04 0.97 0.11 3mjfA1 VAL 384 HG23 -0.24 0.00 -0.11 -0.04 0.95 0.56 3mjfA1 LEU 385 H -0.04 0.47 0.36 -0.55 8.37 8.61 3mjfA1 LEU 385 HA -0.10 0.16 0.88 -0.75 4.35 4.53 3mjfA1 LEU 385 HB2 -0.02 -0.03 -0.01 -0.04 1.64 1.53 3mjfA1 LEU 385 HB3 -0.11 0.07 -0.06 -0.04 1.64 1.50 3mjfA1 LEU 385 HG -0.11 -0.12 -0.41 -0.04 1.64 0.96 3mjfA1 LEU 385 HD13 0.03 0.02 -0.15 -0.04 0.93 0.79 3mjfA1 LEU 385 HD23 -0.60 0.03 -0.19 -0.04 0.89 0.09 3mjfA1 CYS 386 H -0.02 0.76 0.20 -0.55 8.50 8.89 3mjfA1 CYS 386 HA -0.08 0.27 0.74 -0.75 4.58 4.76 3mjfA1 CYS 386 HB2 -0.04 -0.07 -0.10 -0.04 2.97 2.71 3mjfA1 CYS 386 HB3 0.04 -0.03 0.08 -0.04 2.97 3.02 3mjfA1 VAL 387 H -0.13 0.63 0.22 -0.55 8.24 8.42 3mjfA1 VAL 387 HA -0.17 0.12 0.88 -0.75 4.13 4.21 3mjfA1 VAL 387 HB -0.19 -0.02 0.19 -0.04 2.12 2.06 3mjfA1 VAL 387 HG13 -0.19 -0.00 -0.16 -0.04 0.97 0.57 3mjfA1 VAL 387 HG23 -0.12 -0.01 -0.04 -0.04 0.95 0.74 3mjfA1 THR 388 H -0.22 0.62 0.39 -0.55 8.28 8.52 3mjfA1 THR 388 HA -0.08 0.25 0.89 -0.75 4.39 4.69 3mjfA1 THR 388 HB -0.12 0.04 0.02 -0.04 4.32 4.22 3mjfA1 THR 388 HG23 0.05 0.00 -0.39 -0.04 1.22 0.84 3mjfA1 ALA 389 H -0.03 0.55 0.41 -0.55 8.40 8.78 3mjfA1 ALA 389 HA -0.04 0.25 1.07 -0.75 4.34 4.87 3mjfA1 ALA 389 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.34 3mjfA1 LEU 390 H 0.14 0.66 0.36 -0.55 8.37 8.98 3mjfA1 LEU 390 HA 0.10 0.23 1.04 -0.75 4.35 4.96 3mjfA1 LEU 390 HB2 0.12 -0.03 0.15 -0.04 1.64 1.84 3mjfA1 LEU 390 HB3 0.10 -0.02 0.01 -0.04 1.64 1.68 3mjfA1 LEU 390 HG 0.11 -0.08 -0.17 -0.04 1.64 1.45 3mjfA1 LEU 390 HD13 0.13 0.03 -0.03 -0.04 0.93 1.02 3mjfA1 LEU 390 HD23 0.12 0.04 -0.21 -0.04 0.89 0.80 3mjfA1 GLY 391 H 0.08 0.72 0.22 -0.55 8.43 8.90 3mjfA1 GLY 391 HA2 0.04 0.12 0.39 -0.51 4.01 4.05 3mjfA1 GLY 391 HA3 0.06 -0.10 0.19 -0.51 4.01 3.65 3mjfA1 GLU 392 H 0.01 0.11 0.13 -0.55 8.60 8.31 3mjfA1 GLU 392 HA 0.03 0.17 0.38 -0.75 4.29 4.12 3mjfA1 GLU 392 HB2 0.01 0.00 0.12 -0.04 2.09 2.17 3mjfA1 GLU 392 HB3 0.01 0.00 0.10 -0.04 1.99 2.06 3mjfA1 GLU 392 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 3mjfA1 GLU 392 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 3mjfA1 THR 393 H 0.02 0.03 -0.12 -0.55 8.28 7.66 3mjfA1 THR 393 HA 0.02 0.31 0.77 -0.75 4.39 4.74 3mjfA1 THR 393 HB 0.00 0.03 0.11 -0.04 4.32 4.42 3mjfA1 THR 393 HG23 0.01 0.05 -0.12 -0.04 1.22 1.12 3mjfA1 VAL 394 H -0.01 0.06 0.10 -0.55 8.24 7.83 3mjfA1 VAL 394 HA -0.01 0.15 0.43 -0.75 4.13 3.93 3mjfA1 VAL 394 HB -0.13 0.07 -0.01 -0.04 2.12 2.01 3mjfA1 VAL 394 HG13 -0.35 0.01 -0.06 -0.04 0.97 0.52 3mjfA1 VAL 394 HG23 -0.05 0.03 0.01 -0.04 0.95 0.90 3mjfA1 ALA 395 H -0.02 0.33 -0.19 -0.55 8.40 7.98 3mjfA1 ALA 395 HA -0.00 0.09 0.35 -0.75 4.34 4.02 3mjfA1 ALA 395 HB3 -0.00 0.04 -0.00 -0.04 1.41 1.40 3mjfA1 GLN 396 H 0.02 0.05 -0.37 -0.55 8.47 7.62 3mjfA1 GLN 396 HA 0.03 0.10 0.44 -0.75 4.36 4.18 3mjfA1 GLN 396 HB2 0.02 -0.20 0.12 -0.04 2.15 2.04 3mjfA1 GLN 396 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 3mjfA1 GLN 396 HG2 0.00 0.08 0.01 -0.04 2.40 2.45 3mjfA1 GLN 396 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.31 3mjfA1 GLN 396 HE21 0.00 0.09 -0.01 -0.04 6.97 7.01 3mjfA1 GLN 396 HE22 0.00 0.01 -0.03 -0.04 7.69 7.64 3mjfA1 ALA 397 H 0.04 0.55 -0.18 -0.55 8.40 8.27 3mjfA1 ALA 397 HA 0.12 0.16 0.12 -0.75 4.34 3.99 3mjfA1 ALA 397 HB3 0.06 0.05 -0.12 -0.04 1.41 1.36 3mjfA1 GLN 398 H 0.05 0.62 -0.29 -0.55 8.47 8.30 3mjfA1 GLN 398 HA 0.10 0.03 0.30 -0.75 4.36 4.04 3mjfA1 GLN 398 HB2 0.04 0.06 0.03 -0.04 2.15 2.24 3mjfA1 GLN 398 HB3 0.06 0.09 0.08 -0.04 2.02 2.21 3mjfA1 GLN 398 HG2 0.33 -0.09 -0.16 -0.04 2.40 2.43 3mjfA1 GLN 398 HG3 0.24 0.11 -0.04 -0.04 2.39 2.67 3mjfA1 GLN 398 HE21 0.01 -0.09 -0.14 -0.04 6.97 6.70 3mjfA1 GLN 398 HE22 0.09 0.39 -0.20 -0.04 7.69 7.93 3mjfA1 GLN 399 H 0.08 0.50 -0.16 -0.55 8.47 8.35 3mjfA1 GLN 399 HA 0.12 0.00 0.42 -0.75 4.36 4.14 3mjfA1 GLN 399 HB2 0.05 0.06 0.13 -0.04 2.15 2.34 3mjfA1 GLN 399 HB3 0.08 0.00 0.14 -0.04 2.02 2.19 3mjfA1 GLN 399 HG2 0.08 0.00 -0.16 -0.04 2.40 2.28 3mjfA1 GLN 399 HG3 0.05 -0.03 0.03 -0.04 2.39 2.39 3mjfA1 GLN 399 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3mjfA1 GLN 399 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 3mjfA1 TYR 400 H 0.20 0.60 -0.22 -0.55 8.29 8.32 3mjfA1 TYR 400 HA 0.02 -0.01 0.42 -0.75 4.56 4.24 3mjfA1 TYR 400 HB2 0.01 -0.00 0.11 -0.04 3.06 3.14 3mjfA1 TYR 400 HB3 0.01 0.13 0.08 -0.04 2.98 3.16 3mjfA1 TYR 400 HD2 0.00 0.05 0.07 -0.04 7.15 7.24 3mjfA1 TYR 400 HE2 -0.00 0.07 -0.07 -0.04 6.85 6.80 3mjfA1 ALA 401 H 0.05 0.67 -0.12 -0.55 8.40 8.45 3mjfA1 ALA 401 HA -0.23 0.03 0.32 -0.75 4.34 3.70 3mjfA1 ALA 401 HB3 -0.16 0.05 0.04 -0.04 1.41 1.30 3mjfA1 TYR 402 H 0.12 0.60 -0.15 -0.55 8.29 8.31 3mjfA1 TYR 402 HA -0.05 0.03 0.41 -0.75 4.56 4.20 3mjfA1 TYR 402 HB2 -0.01 0.11 0.11 -0.04 3.06 3.23 3mjfA1 TYR 402 HB3 -0.02 -0.04 0.02 -0.04 2.98 2.90 3mjfA1 TYR 402 HD2 -0.03 0.16 0.00 -0.04 7.15 7.24 3mjfA1 TYR 402 HE2 -0.04 0.05 -0.04 -0.04 6.85 6.78 3mjfA1 GLN 403 H 0.10 0.48 -0.23 -0.55 8.47 8.27 3mjfA1 GLN 403 HA 0.06 0.00 0.41 -0.75 4.36 4.08 3mjfA1 GLN 403 HB2 0.16 0.14 0.23 -0.04 2.15 2.63 3mjfA1 GLN 403 HB3 0.11 0.00 -0.03 -0.04 2.02 2.06 3mjfA1 GLN 403 HG2 0.07 -0.05 0.03 -0.04 2.40 2.41 3mjfA1 GLN 403 HG3 0.10 0.05 0.04 -0.04 2.39 2.53 3mjfA1 GLN 403 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.89 3mjfA1 GLN 403 HE22 0.06 -0.02 -0.04 -0.04 7.69 7.65 3mjfA1 LEU 404 H -0.13 0.66 -0.10 -0.55 8.37 8.25 3mjfA1 LEU 404 HA -0.09 0.04 0.45 -0.75 4.35 3.99 3mjfA1 LEU 404 HB2 -0.27 0.12 0.06 -0.04 1.64 1.51 3mjfA1 LEU 404 HB3 -0.21 -0.07 -0.01 -0.04 1.64 1.31 3mjfA1 LEU 404 HG -0.70 0.15 0.04 -0.04 1.64 1.09 3mjfA1 LEU 404 HD13 -0.67 -0.01 -0.09 -0.04 0.93 0.12 3mjfA1 LEU 404 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.64 3mjfA1 ALA 405 H -0.09 0.37 -0.41 -0.55 8.40 7.73 3mjfA1 ALA 405 HA -0.08 0.05 0.61 -0.75 4.34 4.17 3mjfA1 ALA 405 HB3 -0.11 0.01 0.05 -0.04 1.41 1.32 3mjfA1 GLU 406 H -0.01 0.36 -0.37 -0.55 8.60 8.03 3mjfA1 GLU 406 HA -0.00 0.00 0.21 -0.75 4.29 3.75 3mjfA1 GLU 406 HB2 0.01 0.00 0.21 -0.04 2.09 2.27 3mjfA1 GLU 406 HB3 0.00 0.00 -0.02 -0.04 1.99 1.94 3mjfA1 GLU 406 HG2 0.04 0.14 0.05 -0.04 2.34 2.52 3mjfA1 GLU 406 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 3mjfA1 GLY 407 H -0.01 0.21 -0.21 -0.55 8.43 7.88 3mjfA1 GLY 407 HA2 0.00 0.10 0.42 -0.51 4.01 4.02 3mjfA1 GLY 407 HA3 0.01 -0.01 0.31 -0.51 4.01 3.81 3mjfA1 ILE 408 H -0.02 0.44 -0.41 -0.55 8.25 7.71 3mjfA1 ILE 408 HA 0.07 0.25 0.50 -0.75 4.18 4.24 3mjfA1 ILE 408 HB -0.01 0.06 0.09 -0.04 1.89 1.99 3mjfA1 ILE 408 HG12 0.03 0.08 -0.31 -0.04 1.49 1.25 3mjfA1 ILE 408 HG13 -0.01 -0.03 -0.10 -0.04 1.21 1.03 3mjfA1 ILE 408 HG23 0.17 -0.04 -0.23 -0.04 0.93 0.79 3mjfA1 ILE 408 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.75 3mjfA1 GLN 409 H 0.17 0.64 0.36 -0.55 8.47 9.10 3mjfA1 GLN 409 HA -0.14 0.00 0.92 -0.75 4.36 4.38 3mjfA1 GLN 409 HB2 0.03 0.13 -0.26 -0.04 2.15 2.02 3mjfA1 GLN 409 HB3 0.15 -0.08 0.01 -0.04 2.02 2.06 3mjfA1 GLN 409 HG2 -0.04 0.00 -0.01 -0.04 2.40 2.31 3mjfA1 GLN 409 HG3 0.01 0.00 -0.08 -0.04 2.39 2.28 3mjfA1 GLN 409 HE21 0.10 -0.09 -0.21 -0.04 6.97 6.74 3mjfA1 GLN 409 HE22 0.00 0.06 -0.21 -0.04 7.69 7.50 3mjfA1 TRP 410 H -0.35 0.39 0.29 -0.55 7.97 7.75 3mjfA1 TRP 410 HA 0.08 0.16 0.33 -0.75 4.62 4.44 3mjfA1 TRP 410 HB2 0.00 -0.06 0.07 -0.04 3.23 3.20 3mjfA1 TRP 410 HB3 -0.03 0.17 0.10 -0.04 3.23 3.43 3mjfA1 TRP 410 HD1 0.03 0.23 -0.29 -0.04 7.22 7.15 3mjfA1 TRP 410 HE1 0.02 -0.01 -0.18 -0.04 10.20 9.99 3mjfA1 TRP 410 HE3 -0.05 0.03 -0.42 -0.04 7.59 7.11 3mjfA1 TRP 410 HZ2 -0.10 0.02 -0.47 -0.04 7.44 6.85 3mjfA1 TRP 410 HZ3 -0.10 0.04 -0.21 -0.04 7.13 6.81 3mjfA1 TRP 410 HH2 -0.14 -0.03 -0.19 -0.04 7.19 6.79 3mjfA1 GLU 411 H 0.30 0.16 0.14 -0.55 8.60 8.65 3mjfA1 GLU 411 HA 0.04 0.06 0.49 -0.75 4.29 4.13 3mjfA1 GLU 411 HB2 0.12 0.03 0.16 -0.04 2.09 2.35 3mjfA1 GLU 411 HB3 0.16 -0.01 0.20 -0.04 1.99 2.29 3mjfA1 GLU 411 HG2 0.08 0.02 -0.12 -0.04 2.34 2.27 3mjfA1 GLU 411 HG3 0.05 0.01 0.07 -0.04 2.34 2.43 3mjfA1 GLY 412 H -0.04 0.19 0.32 -0.55 8.43 8.36 3mjfA1 GLY 412 HA2 0.02 0.04 0.41 -0.51 4.01 3.97 3mjfA1 GLY 412 HA3 0.13 0.08 0.77 -0.51 4.01 4.48 3mjfA1 VAL 413 H -0.56 0.36 -0.00 -0.55 8.24 7.48 3mjfA1 VAL 413 HA -0.58 0.18 0.55 -0.75 4.13 3.53 3mjfA1 VAL 413 HB -2.48 -0.10 0.09 -0.04 2.12 -0.41 3mjfA1 VAL 413 HG13 -0.47 0.06 0.15 -0.04 0.97 0.67 3mjfA1 VAL 413 HG23 -0.91 0.02 -0.06 -0.04 0.95 -0.03 3mjfA1 PHE 414 H -0.19 0.45 0.44 -0.55 8.34 8.49 3mjfA1 PHE 414 HA -0.12 0.12 0.57 -0.75 4.62 4.44 3mjfA1 PHE 414 HB2 -0.03 -0.03 0.19 -0.04 3.15 3.23 3mjfA1 PHE 414 HB3 -0.05 0.10 -0.18 -0.04 3.06 2.89 3mjfA1 PHE 414 HD2 0.02 0.10 -0.17 -0.04 7.28 7.18 3mjfA1 PHE 414 HE2 0.10 0.10 -0.27 -0.04 7.38 7.26 3mjfA1 PHE 414 HZ 0.18 0.15 -0.08 -0.04 7.32 7.53 3mjfA1 CYS 415 H 0.13 0.30 0.25 -0.55 8.50 8.62 3mjfA1 CYS 415 HA -0.25 0.13 0.55 -0.75 4.58 4.26 3mjfA1 CYS 415 HB2 -0.04 0.04 0.20 -0.04 2.97 3.13 3mjfA1 CYS 415 HB3 -0.13 0.09 0.12 -0.04 2.97 3.00 3mjfA1 ARG 416 H 0.02 0.19 0.18 -0.55 8.46 8.30 3mjfA1 ARG 416 HA 0.10 0.09 0.84 -0.75 4.34 4.61 3mjfA1 ARG 416 HB2 0.05 0.07 0.09 -0.04 1.90 2.08 3mjfA1 ARG 416 HB3 0.07 -0.28 -0.01 -0.04 1.80 1.54 3mjfA1 ARG 416 HG2 0.11 -0.12 -0.08 -0.04 1.67 1.54 3mjfA1 ARG 416 HG3 0.11 0.15 0.01 -0.04 1.67 1.91 3mjfA1 ARG 416 HD2 0.13 0.31 -0.42 -0.04 3.22 3.19 3mjfA1 ARG 416 HD3 0.13 0.05 -0.08 -0.04 3.22 3.28 3mjfA1 LYS 417 H 0.03 0.09 0.18 -0.55 8.42 8.17 3mjfA1 LYS 417 HA -0.02 0.27 0.75 -0.75 4.32 4.57 3mjfA1 LYS 417 HB2 -0.08 0.00 0.08 -0.04 1.87 1.84 3mjfA1 LYS 417 HB3 -0.22 0.04 0.14 -0.04 1.79 1.72 3mjfA1 LYS 417 HG2 0.01 0.00 -0.07 -0.04 1.46 1.36 3mjfA1 LYS 417 HG3 -0.05 0.00 0.01 -0.04 1.46 1.38 3mjfA1 LYS 417 HD2 -0.12 0.00 -0.02 -0.04 1.69 1.51 3mjfA1 LYS 417 HD3 0.11 0.07 -0.25 -0.04 1.68 1.57 3mjfA1 LYS 417 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.92 3mjfA1 LYS 417 HE3 0.06 0.00 -0.07 -0.04 2.99 2.93 3mjfA1 ASP 418 H 0.04 0.05 -0.12 -0.55 8.40 7.83 3mjfA1 ASP 418 HA -0.01 0.36 0.79 -0.75 4.63 5.02 3mjfA1 ASP 418 HB2 -0.06 0.03 0.16 -0.04 2.71 2.80 3mjfA1 ASP 418 HB3 -0.08 0.05 -0.03 -0.04 2.70 2.59 3mjfA1 ILE 419 H 0.14 0.17 -0.25 -0.55 8.25 7.76 3mjfA1 ILE 419 HA -0.59 0.01 0.32 -0.75 4.18 3.17 3mjfA1 ILE 419 HB 0.03 0.04 -0.02 -0.04 1.89 1.89 3mjfA1 ILE 419 HG12 0.03 -0.04 -0.02 -0.04 1.49 1.42 3mjfA1 ILE 419 HG13 -0.10 0.05 0.11 -0.04 1.21 1.24 3mjfA1 ILE 419 HG23 -0.16 0.08 -0.27 -0.04 0.93 0.54 3mjfA1 ILE 419 HD13 -0.20 0.02 0.02 -0.04 0.88 0.68 3mjfA1 GLY 420 H 0.07 0.13 0.16 -0.55 8.43 8.24 3mjfA1 GLY 420 HA2 -0.30 0.02 0.33 -0.51 4.01 3.56 3mjfA1 GLY 420 HA3 -0.15 0.22 0.66 -0.51 4.01 4.23 3mjfA1 TYR 421 H 0.34 0.48 0.02 -0.55 8.29 8.57 3mjfA1 TYR 421 HA -0.01 0.05 0.15 -0.75 4.56 4.00 3mjfA1 TYR 421 HB2 0.02 0.02 0.06 -0.04 3.06 3.12 3mjfA1 TYR 421 HB3 0.04 0.14 0.13 -0.04 2.98 3.25 3mjfA1 TYR 421 HD2 0.12 0.12 -0.03 -0.04 7.15 7.32 3mjfA1 TYR 421 HE2 0.12 0.02 -0.02 -0.04 6.85 6.94 3mjfA1 ARG 422 H -0.46 0.07 -0.22 -0.55 8.46 7.30 3mjfA1 ARG 422 HA -0.16 0.15 0.48 -0.75 4.34 4.05 3mjfA1 ARG 422 HB2 -0.13 -0.02 0.01 -0.04 1.90 1.72 3mjfA1 ARG 422 HB3 -0.12 0.08 0.02 -0.04 1.80 1.74 3mjfA1 ARG 422 HG2 -1.31 -0.08 0.00 -0.04 1.67 0.24 3mjfA1 ARG 422 HG3 -0.46 0.01 0.03 -0.04 1.67 1.22 3mjfA1 ARG 422 HD2 -0.12 0.04 0.02 -0.04 3.22 3.12 3mjfA1 ARG 422 HD3 -0.13 0.03 0.01 -0.04 3.22 3.08 3mjfA1 ALA 423 H -0.18 0.23 -0.18 -0.55 8.40 7.72 3mjfA1 ALA 423 HA -0.03 0.17 0.72 -0.75 4.34 4.45 3mjfA1 ALA 423 HB3 -0.25 0.01 0.10 -0.04 1.41 1.23 3mjfA1 ILE 424 H -0.11 0.49 -0.04 -0.55 8.25 8.04 3mjfA1 ILE 424 HA -0.04 0.07 0.34 -0.75 4.18 3.80 3mjfA1 ILE 424 HB 0.00 0.05 0.02 -0.04 1.89 1.93 3mjfA1 ILE 424 HG12 -0.05 -0.11 -0.20 -0.04 1.49 1.10 3mjfA1 ILE 424 HG13 -0.12 0.01 -0.12 -0.04 1.21 0.94 3mjfA1 ILE 424 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 3mjfA1 ILE 424 HD13 -0.01 0.01 -0.22 -0.04 0.88 0.62 3mjfA1 ALA 425 H 0.01 0.44 -0.28 -0.55 8.40 8.02 3mjfA1 ALA 425 HA 0.03 0.04 0.33 -0.75 4.34 3.99 3mjfA1 ALA 425 HB3 0.05 0.03 0.09 -0.04 1.41 1.53 3mjfA1 ARG 426 H -0.01 0.24 -0.61 -0.55 8.46 7.53 3mjfA1 ARG 426 HA 0.01 0.13 0.60 -0.75 4.34 4.32 3mjfA1 ARG 426 HB2 -0.00 0.06 0.10 -0.04 1.90 2.01 3mjfA1 ARG 426 HB3 0.01 -0.03 0.09 -0.04 1.80 1.84 3mjfA1 ARG 426 HG2 0.01 -0.00 0.01 -0.04 1.67 1.65 3mjfA1 ARG 426 HG3 0.00 0.07 0.00 -0.04 1.67 1.71 3mjfA1 ARG 426 HD2 0.01 -0.02 0.06 -0.04 3.22 3.24 3mjfA1 ARG 426 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.16 3mjfA1 GLY 427 H -0.00 0.49 -0.34 -0.55 8.43 8.03 3mjfA1 GLY 427 HA2 -0.00 0.03 0.31 -0.51 4.01 3.84 3mjfA1 GLY 427 HA3 0.00 0.11 0.64 -0.51 4.01 4.26 3mjfA1 LYS 428 H -0.01 0.39 -0.14 -0.55 8.42 8.10 3mjfA1 LYS 428 HA 0.00 0.00 0.54 -0.75 4.32 4.11 3mjfA1 LYS 428 HB2 -0.02 0.01 0.04 -0.04 1.87 1.85 3mjfA1 LYS 428 HB3 0.01 0.00 0.05 -0.04 1.79 1.81 3mjfA1 LYS 428 HG2 0.01 0.05 -0.16 -0.04 1.46 1.31 3mjfA1 LYS 428 HG3 0.02 0.00 -0.01 -0.04 1.46 1.43 3mjfA1 LYS 428 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.61 3mjfA1 LYS 428 HD3 0.01 0.09 -0.17 -0.04 1.68 1.57 3mjfA1 LYS 428 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3mjfA1 LYS 428 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98