============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 18 0.840 -6.900 -33.498 -63.527 -99.200 -91.000 HIS 56 0.900 9.177 -47.623 -71.736 -99.200 -91.000 PHE 61 1.000 19.891 -51.920 -67.207 -99.200 -91.000 HIS 62 0.900 14.624 -58.333 -67.128 -99.200 -91.000 PHE 67 1.000 17.628 -59.720 -76.212 -99.200 -91.000 TRP 90 1.040 11.567 -40.573 -70.763 -99.200 -91.000 TRP6 90 1.020 10.212 -42.326 -70.031 -99.200 -91.000 HIS 109 0.900 -12.791 -26.365 -70.566 -99.200 -91.000 HIS 115 0.900 -0.117 -23.453 -56.440 -99.200 -91.000 TRP 117 1.040 -1.841 -27.722 -48.253 -99.200 -91.000 TRP6 117 1.020 0.390 -27.395 -48.840 -99.200 -91.000 HIS 137 0.900 -23.862 -26.994 -54.256 -99.200 -91.000 HIS 173 0.900 17.951 -57.221 -49.483 -99.200 -91.000 TYR 181 0.840 -2.128 -50.153 -56.931 -99.200 -91.000 TYR 190 0.840 13.753 -49.114 -56.923 -99.200 -91.000 TYR 210 0.840 -6.739 -58.663 -57.111 -99.200 -91.000 HIS 230 0.900 12.139 -63.564 -46.902 -99.200 -91.000 HIS 233 0.900 8.767 -64.354 -42.173 -99.200 -91.000 TYR 238 0.840 16.805 -50.441 -42.107 -99.200 -91.000 PHE 273 1.000 -8.638 -31.270 -44.917 -99.200 -91.000 HIS 298 0.900 -28.588 -29.525 -49.023 -99.200 -91.000 TRP 301 1.040 -21.452 -31.314 -53.190 -99.200 -91.000 TRP6 301 1.020 -23.286 -32.583 -53.883 -99.200 -91.000 HIS 314 0.900 -9.466 -46.524 -62.903 -99.200 -91.000 PHE 334 1.000 -19.071 -43.987 -58.856 -99.200 -91.000 PHE 344 1.000 -0.507 -50.808 -66.019 -99.200 -91.000 PHE 371 1.000 -7.725 -70.299 -75.182 -99.200 -91.000 PHE 373 1.000 -3.393 -64.684 -72.318 -99.200 -91.000 PHE 388 1.000 -6.238 -67.494 -64.976 -99.200 -91.000 HIS 398 0.900 -25.183 -69.232 -70.797 -99.200 -91.000 TRP 403 1.040 -15.285 -60.077 -69.006 -99.200 -91.000 TRP6 403 1.020 -14.635 -61.915 -70.384 -99.200 -91.000 PHE 417 1.000 -11.102 -58.514 -69.626 -99.200 -91.000 HIS 435 0.900 -13.442 -61.541 -79.811 -99.200 -91.000 HIS 437 0.900 -4.683 -66.088 -85.631 -99.200 -91.000 HIS 454 0.900 -20.027 -73.607 -78.977 -99.200 -91.000 HIS 457 0.900 -8.160 -72.214 -82.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lvlA1 GLN 1 HA 0.00 -0.07 0.19 -0.75 4.36 3.73 1lvlA1 GLN 1 HB2 0.01 -0.02 0.03 -0.04 2.15 2.13 1lvlA1 GLN 1 HB3 0.01 -0.02 -0.12 -0.04 2.02 1.84 1lvlA1 GLN 1 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 1lvlA1 GLN 1 HG3 0.01 -0.00 0.00 -0.04 2.39 2.35 1lvlA1 GLN 1 HE21 0.00 0.05 0.01 -0.04 6.97 6.98 1lvlA1 GLN 1 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 1lvlA1 GLN 2 H 0.00 0.08 0.07 -0.55 8.47 8.09 1lvlA1 GLN 2 HA 0.01 0.20 0.87 -0.75 4.36 4.68 1lvlA1 GLN 2 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 1lvlA1 GLN 2 HB3 0.00 0.01 -0.06 -0.04 2.02 1.93 1lvlA1 GLN 2 HG2 0.00 0.08 -0.10 -0.04 2.40 2.33 1lvlA1 GLN 2 HG3 0.00 -0.00 -0.03 -0.04 2.39 2.32 1lvlA1 GLN 2 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.93 1lvlA1 GLN 2 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 1lvlA1 THR 3 H 0.01 0.08 0.11 -0.55 8.28 7.92 1lvlA1 THR 3 HA 0.01 0.15 0.45 -0.75 4.39 4.24 1lvlA1 THR 3 HB 0.01 -0.04 0.12 -0.04 4.32 4.36 1lvlA1 THR 3 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.99 1lvlA1 ILE 4 H 0.01 0.34 0.34 -0.55 8.25 8.38 1lvlA1 ILE 4 HA 0.00 0.11 0.63 -0.75 4.18 4.18 1lvlA1 ILE 4 HB 0.00 -0.03 0.16 -0.04 1.89 1.98 1lvlA1 ILE 4 HG12 -0.00 -0.05 -0.01 -0.04 1.49 1.39 1lvlA1 ILE 4 HG13 0.00 0.01 0.05 -0.04 1.21 1.23 1lvlA1 ILE 4 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.76 1lvlA1 ILE 4 HD13 0.00 0.07 0.02 -0.04 0.88 0.93 1lvlA1 GLN 5 H 0.01 0.32 0.03 -0.55 8.47 8.28 1lvlA1 GLN 5 HA 0.01 0.10 0.68 -0.75 4.36 4.39 1lvlA1 GLN 5 HB2 0.01 -0.03 -0.42 -0.04 2.15 1.67 1lvlA1 GLN 5 HB3 0.01 0.01 -0.00 -0.04 2.02 1.99 1lvlA1 GLN 5 HG2 0.01 0.07 -0.11 -0.04 2.40 2.32 1lvlA1 GLN 5 HG3 0.01 -0.05 -0.04 -0.04 2.39 2.27 1lvlA1 GLN 5 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 1lvlA1 GLN 5 HE22 0.01 0.04 -0.06 -0.04 7.69 7.63 1lvlA1 THR 6 H 0.01 0.48 0.12 -0.55 8.28 8.34 1lvlA1 THR 6 HA 0.01 0.22 0.89 -0.75 4.39 4.76 1lvlA1 THR 6 HB 0.02 -0.04 -0.19 -0.04 4.32 4.07 1lvlA1 THR 6 HG23 0.01 -0.02 -0.30 -0.04 1.22 0.87 1lvlA1 THR 7 H 0.02 0.29 0.12 -0.55 8.28 8.17 1lvlA1 THR 7 HA 0.04 0.09 0.92 -0.75 4.39 4.69 1lvlA1 THR 7 HB 0.03 0.17 0.26 -0.04 4.32 4.73 1lvlA1 THR 7 HG23 0.10 -0.00 0.04 -0.04 1.22 1.32 1lvlA1 LEU 8 H 0.02 0.72 0.35 -0.55 8.37 8.91 1lvlA1 LEU 8 HA 0.08 0.29 0.85 -0.75 4.35 4.81 1lvlA1 LEU 8 HB2 -0.01 -0.02 -0.10 -0.04 1.64 1.47 1lvlA1 LEU 8 HB3 -0.02 0.00 0.09 -0.04 1.64 1.67 1lvlA1 LEU 8 HG -0.15 0.02 -0.14 -0.04 1.64 1.32 1lvlA1 LEU 8 HD13 -0.06 -0.02 -0.24 -0.04 0.93 0.56 1lvlA1 LEU 8 HD23 -0.03 0.01 -0.24 -0.04 0.89 0.59 1lvlA1 LEU 9 H 0.07 0.86 0.42 -0.55 8.37 9.17 1lvlA1 LEU 9 HA 0.02 0.21 0.92 -0.75 4.35 4.75 1lvlA1 LEU 9 HB2 0.04 0.03 -0.12 -0.04 1.64 1.55 1lvlA1 LEU 9 HB3 0.04 -0.10 -0.05 -0.04 1.64 1.50 1lvlA1 LEU 9 HG 0.02 0.03 -0.19 -0.04 1.64 1.45 1lvlA1 LEU 9 HD13 0.02 -0.01 -0.31 -0.04 0.93 0.59 1lvlA1 LEU 9 HD23 0.00 0.01 -0.21 -0.04 0.89 0.65 1lvlA1 ILE 10 H 0.00 0.59 0.33 -0.55 8.25 8.62 1lvlA1 ILE 10 HA 0.02 0.26 0.98 -0.75 4.18 4.68 1lvlA1 ILE 10 HB -0.01 -0.03 0.09 -0.04 1.89 1.90 1lvlA1 ILE 10 HG12 -0.02 -0.00 -0.19 -0.04 1.49 1.24 1lvlA1 ILE 10 HG13 -0.01 -0.02 -0.57 -0.04 1.21 0.57 1lvlA1 ILE 10 HG23 -0.02 -0.02 -0.23 -0.04 0.93 0.62 1lvlA1 ILE 10 HD13 -0.02 0.02 -0.24 -0.04 0.88 0.59 1lvlA1 ILE 11 H -0.00 0.70 0.37 -0.55 8.25 8.76 1lvlA1 ILE 11 HA -0.06 0.10 0.76 -0.75 4.18 4.22 1lvlA1 ILE 11 HB -0.05 -0.14 0.30 -0.04 1.89 1.95 1lvlA1 ILE 11 HG12 0.01 0.08 -0.16 -0.04 1.49 1.37 1lvlA1 ILE 11 HG13 -0.00 -0.02 -0.09 -0.04 1.21 1.06 1lvlA1 ILE 11 HG23 -0.22 -0.01 -0.07 -0.04 0.93 0.59 1lvlA1 ILE 11 HD13 -0.03 0.02 -0.17 -0.04 0.88 0.66 1lvlA1 GLY 12 H -0.09 0.62 0.24 -0.55 8.43 8.66 1lvlA1 GLY 12 HA2 -0.08 -0.11 0.46 -0.51 4.01 3.76 1lvlA1 GLY 12 HA3 -0.06 0.32 0.73 -0.51 4.01 4.49 1lvlA1 GLY 13 H -0.05 0.10 0.08 -0.55 8.43 8.01 1lvlA1 GLY 13 HA2 0.01 0.23 0.54 -0.51 4.01 4.29 1lvlA1 GLY 13 HA3 0.00 0.07 0.20 -0.51 4.01 3.76 1lvlA1 GLY 14 H -0.06 0.22 -0.15 -0.55 8.43 7.89 1lvlA1 GLY 14 HA2 -0.02 0.18 0.47 -0.51 4.01 4.14 1lvlA1 GLY 14 HA3 -0.07 -0.03 0.22 -0.51 4.01 3.62 1lvlA1 PRO 15 HA -1.00 0.14 0.27 -0.51 4.44 3.34 1lvlA1 PRO 15 HB2 -0.15 -0.06 0.14 -0.04 2.28 2.16 1lvlA1 PRO 15 HB3 -0.17 0.08 0.10 -0.04 2.02 1.99 1lvlA1 PRO 15 HG2 -0.07 -0.09 0.19 -0.04 2.03 2.02 1lvlA1 PRO 15 HG3 -0.12 0.14 0.18 -0.04 2.03 2.18 1lvlA1 PRO 15 HD2 -0.10 -0.05 0.26 -0.04 3.68 3.75 1lvlA1 PRO 15 HD3 -0.10 0.80 0.43 -0.04 3.65 4.74 1lvlA1 GLY 16 H -0.18 0.01 -0.29 -0.55 8.43 7.42 1lvlA1 GLY 16 HA2 -0.12 0.20 0.06 -0.51 4.01 3.64 1lvlA1 GLY 16 HA3 -0.10 -0.00 0.18 -0.51 4.01 3.57 1lvlA1 GLY 17 H -0.14 0.14 -0.07 -0.55 8.43 7.81 1lvlA1 GLY 17 HA2 -0.04 0.10 0.32 -0.51 4.01 3.88 1lvlA1 GLY 17 HA3 -0.05 0.34 0.39 -0.51 4.01 4.19 1lvlA1 TYR 18 H -0.08 0.32 -0.21 -0.55 8.29 7.77 1lvlA1 TYR 18 HA -0.03 0.09 0.11 -0.75 4.56 3.98 1lvlA1 TYR 18 HB2 -0.02 0.09 0.01 -0.04 3.06 3.10 1lvlA1 TYR 18 HB3 -0.02 -0.03 -0.04 -0.04 2.98 2.84 1lvlA1 TYR 18 HD2 -0.02 0.05 -0.28 -0.04 7.15 6.86 1lvlA1 TYR 18 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.78 1lvlA1 VAL 19 H -0.07 0.25 -0.51 -0.55 8.24 7.36 1lvlA1 VAL 19 HA 0.10 0.06 0.53 -0.75 4.13 4.07 1lvlA1 VAL 19 HB -0.05 0.11 0.11 -0.04 2.12 2.25 1lvlA1 VAL 19 HG13 0.01 -0.02 0.00 -0.04 0.97 0.92 1lvlA1 VAL 19 HG23 0.15 -0.04 -0.03 -0.04 0.95 1.00 1lvlA1 ALA 20 H -0.03 0.40 -0.20 -0.55 8.40 8.01 1lvlA1 ALA 20 HA -0.07 0.08 0.28 -0.75 4.34 3.88 1lvlA1 ALA 20 HB3 -0.07 0.00 0.09 -0.04 1.41 1.39 1lvlA1 ALA 21 H -0.00 0.56 -0.16 -0.55 8.40 8.25 1lvlA1 ALA 21 HA -0.02 0.05 0.21 -0.75 4.34 3.81 1lvlA1 ALA 21 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 1lvlA1 ILE 22 H 0.01 0.57 0.03 -0.55 8.25 8.31 1lvlA1 ILE 22 HA -0.12 0.07 0.29 -0.75 4.18 3.67 1lvlA1 ILE 22 HB -0.03 -0.05 0.15 -0.04 1.89 1.92 1lvlA1 ILE 22 HG12 -0.02 0.07 -0.08 -0.04 1.49 1.42 1lvlA1 ILE 22 HG13 0.01 0.13 0.11 -0.04 1.21 1.42 1lvlA1 ILE 22 HG23 -0.26 0.01 -0.10 -0.04 0.93 0.53 1lvlA1 ILE 22 HD13 -0.03 -0.05 -0.10 -0.04 0.88 0.66 1lvlA1 ARG 23 H -0.07 0.39 -0.24 -0.55 8.46 7.99 1lvlA1 ARG 23 HA -0.12 -0.01 0.32 -0.75 4.34 3.77 1lvlA1 ARG 23 HB2 -0.06 0.16 0.12 -0.04 1.90 2.08 1lvlA1 ARG 23 HB3 -0.07 0.01 -0.09 -0.04 1.80 1.61 1lvlA1 ARG 23 HG2 -0.07 -0.05 0.02 -0.04 1.67 1.53 1lvlA1 ARG 23 HG3 -0.04 -0.07 0.05 -0.04 1.67 1.57 1lvlA1 ARG 23 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.09 1lvlA1 ARG 23 HD3 -0.05 0.05 -0.01 -0.04 3.22 3.17 1lvlA1 ALA 24 H -0.07 0.59 -0.18 -0.55 8.40 8.19 1lvlA1 ALA 24 HA -0.07 0.00 0.54 -0.75 4.34 4.06 1lvlA1 ALA 24 HB3 -0.07 -0.02 0.06 -0.04 1.41 1.33 1lvlA1 GLY 25 H -0.04 0.64 0.03 -0.55 8.43 8.52 1lvlA1 GLY 25 HA2 0.01 0.11 0.50 -0.51 4.01 4.11 1lvlA1 GLY 25 HA3 0.03 0.02 0.26 -0.51 4.01 3.82 1lvlA1 GLN 26 H -0.11 0.62 -0.07 -0.55 8.47 8.36 1lvlA1 GLN 26 HA 0.09 -0.02 0.29 -0.75 4.36 3.96 1lvlA1 GLN 26 HB2 -0.11 0.08 0.18 -0.04 2.15 2.26 1lvlA1 GLN 26 HB3 -0.04 -0.06 -0.06 -0.04 2.02 1.81 1lvlA1 GLN 26 HG2 -0.09 -0.05 0.01 -0.04 2.40 2.23 1lvlA1 GLN 26 HG3 -0.65 0.10 0.00 -0.04 2.39 1.80 1lvlA1 GLN 26 HE21 -0.10 -0.08 -0.06 -0.04 6.97 6.69 1lvlA1 GLN 26 HE22 -0.36 0.01 -0.06 -0.04 7.69 7.24 1lvlA1 LEU 27 H -0.04 0.51 -0.17 -0.55 8.37 8.12 1lvlA1 LEU 27 HA -0.02 0.01 0.59 -0.75 4.35 4.17 1lvlA1 LEU 27 HB2 -0.05 0.04 0.12 -0.04 1.64 1.70 1lvlA1 LEU 27 HB3 -0.04 -0.04 0.10 -0.04 1.64 1.62 1lvlA1 LEU 27 HG -0.05 0.05 0.03 -0.04 1.64 1.63 1lvlA1 LEU 27 HD13 -0.07 -0.04 -0.18 -0.04 0.93 0.60 1lvlA1 LEU 27 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 1lvlA1 GLY 28 H -0.01 0.45 -0.55 -0.55 8.43 7.78 1lvlA1 GLY 28 HA2 0.00 0.11 0.30 -0.51 4.01 3.92 1lvlA1 GLY 28 HA3 -0.00 -0.07 0.35 -0.51 4.01 3.79 1lvlA1 ILE 29 H -0.03 0.54 0.01 -0.55 8.25 8.23 1lvlA1 ILE 29 HA -0.01 0.13 0.79 -0.75 4.18 4.33 1lvlA1 ILE 29 HB -0.05 -0.06 0.02 -0.04 1.89 1.76 1lvlA1 ILE 29 HG12 -0.04 0.00 -0.05 -0.04 1.49 1.36 1lvlA1 ILE 29 HG13 -0.04 0.09 -0.23 -0.04 1.21 0.99 1lvlA1 ILE 29 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1lvlA1 ILE 29 HD13 -0.11 -0.03 -0.09 -0.04 0.88 0.60 1lvlA1 PRO 30 HA 0.00 0.11 0.62 -0.51 4.44 4.66 1lvlA1 PRO 30 HB2 0.01 -0.29 0.17 -0.04 2.28 2.12 1lvlA1 PRO 30 HB3 0.00 0.07 0.11 -0.04 2.02 2.17 1lvlA1 PRO 30 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1lvlA1 PRO 30 HG3 0.00 0.12 0.07 -0.04 2.03 2.18 1lvlA1 PRO 30 HD2 0.00 -0.02 0.27 -0.04 3.68 3.89 1lvlA1 PRO 30 HD3 -0.00 0.39 0.25 -0.04 3.65 4.25 1lvlA1 THR 31 H 0.00 0.30 0.29 -0.55 8.28 8.32 1lvlA1 THR 31 HA -0.00 0.33 1.02 -0.75 4.39 4.98 1lvlA1 THR 31 HB -0.01 0.07 0.05 -0.04 4.32 4.39 1lvlA1 THR 31 HG23 -0.01 -0.05 -0.24 -0.04 1.22 0.88 1lvlA1 VAL 32 H 0.00 0.71 0.44 -0.55 8.24 8.84 1lvlA1 VAL 32 HA -0.00 0.25 0.75 -0.75 4.13 4.38 1lvlA1 VAL 32 HB 0.00 0.03 -0.15 -0.04 2.12 1.97 1lvlA1 VAL 32 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.85 1lvlA1 VAL 32 HG23 -0.00 0.00 -0.09 -0.04 0.95 0.82 1lvlA1 LEU 33 H -0.01 0.73 0.33 -0.55 8.37 8.88 1lvlA1 LEU 33 HA -0.01 0.23 0.98 -0.75 4.35 4.79 1lvlA1 LEU 33 HB2 0.00 0.01 -0.20 -0.04 1.64 1.41 1lvlA1 LEU 33 HB3 -0.00 -0.00 0.02 -0.04 1.64 1.61 1lvlA1 LEU 33 HG -0.01 0.08 -0.26 -0.04 1.64 1.41 1lvlA1 LEU 33 HD13 0.04 -0.03 -0.26 -0.04 0.93 0.64 1lvlA1 LEU 33 HD23 -0.00 -0.05 -0.35 -0.04 0.89 0.45 1lvlA1 VAL 34 H -0.04 0.62 0.34 -0.55 8.24 8.61 1lvlA1 VAL 34 HA -0.06 0.44 0.93 -0.75 4.13 4.69 1lvlA1 VAL 34 HB -0.07 -0.16 0.14 -0.04 2.12 1.99 1lvlA1 VAL 34 HG13 -0.11 0.01 -0.17 -0.04 0.97 0.65 1lvlA1 VAL 34 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.72 1lvlA1 GLU 35 H -0.20 0.69 0.23 -0.55 8.60 8.78 1lvlA1 GLU 35 HA -0.27 -0.13 0.81 -0.75 4.29 3.94 1lvlA1 GLU 35 HB2 -0.11 0.04 -0.48 -0.04 2.09 1.49 1lvlA1 GLU 35 HB3 -0.16 0.12 -0.17 -0.04 1.99 1.74 1lvlA1 GLU 35 HG2 -0.09 -0.01 -0.28 -0.04 2.34 1.91 1lvlA1 GLU 35 HG3 -0.28 0.01 -0.46 -0.04 2.34 1.57 1lvlA1 GLY 36 H -0.58 0.07 0.01 -0.55 8.43 7.38 1lvlA1 GLY 36 HA2 -1.40 0.02 -0.22 -0.51 4.01 1.89 1lvlA1 GLY 36 HA3 -2.36 -0.01 0.15 -0.51 4.01 1.28 1lvlA1 GLN 37 H -0.41 -0.07 -0.14 -0.55 8.47 7.30 1lvlA1 GLN 37 HA -0.27 0.30 0.94 -0.75 4.36 4.58 1lvlA1 GLN 37 HB2 0.20 -0.05 -0.02 -0.04 2.15 2.24 1lvlA1 GLN 37 HB3 -0.00 -0.08 0.10 -0.04 2.02 2.00 1lvlA1 GLN 37 HG2 0.08 -0.02 -0.08 -0.04 2.40 2.34 1lvlA1 GLN 37 HG3 0.04 0.07 -0.17 -0.04 2.39 2.29 1lvlA1 GLN 37 HE21 0.25 0.00 -0.01 -0.04 6.97 7.17 1lvlA1 GLN 37 HE22 0.13 0.04 0.01 -0.04 7.69 7.82 1lvlA1 ALA 38 H -0.11 0.22 0.13 -0.55 8.40 8.09 1lvlA1 ALA 38 HA -0.04 0.15 0.33 -0.75 4.34 4.03 1lvlA1 ALA 38 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1lvlA1 LEU 39 H 0.02 0.19 0.10 -0.55 8.37 8.13 1lvlA1 LEU 39 HA 0.03 0.07 0.51 -0.75 4.35 4.20 1lvlA1 LEU 39 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 1lvlA1 LEU 39 HB3 0.03 0.02 0.08 -0.04 1.64 1.73 1lvlA1 LEU 39 HG 0.03 -0.04 -0.06 -0.04 1.64 1.53 1lvlA1 LEU 39 HD13 0.00 0.03 -0.06 -0.04 0.93 0.85 1lvlA1 LEU 39 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 1lvlA1 GLY 40 H 0.22 0.67 0.35 -0.55 8.43 9.13 1lvlA1 GLY 40 HA2 0.48 -0.03 0.47 -0.51 4.01 4.42 1lvlA1 GLY 40 HA3 0.14 0.21 0.78 -0.51 4.01 4.63 1lvlA1 GLY 41 H 0.04 0.44 -0.55 -0.55 8.43 7.82 1lvlA1 GLY 41 HA2 0.01 0.11 0.18 -0.51 4.01 3.80 1lvlA1 GLY 41 HA3 0.00 -0.05 0.34 -0.51 4.01 3.79 1lvlA1 THR 42 H 0.01 0.10 0.18 -0.55 8.28 8.02 1lvlA1 THR 42 HA 0.02 0.18 0.45 -0.75 4.39 4.28 1lvlA1 THR 42 HB 0.02 -0.12 0.13 -0.04 4.32 4.31 1lvlA1 THR 42 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 1lvlA1 CYS 43 H 0.01 0.08 0.06 -0.55 8.50 8.10 1lvlA1 CYS 43 HA 0.03 -0.22 0.45 -0.75 4.58 4.09 1lvlA1 CYS 43 HB2 0.00 -0.03 0.25 -0.04 2.97 3.15 1lvlA1 CYS 43 HB3 0.03 0.17 0.10 -0.04 2.97 3.23 1lvlA1 LEU 44 H 0.04 0.22 -0.46 -0.55 8.37 7.63 1lvlA1 LEU 44 HA 0.01 -0.02 0.02 -0.75 4.35 3.60 1lvlA1 LEU 44 HB2 0.05 -0.01 0.01 -0.04 1.64 1.66 1lvlA1 LEU 44 HB3 0.01 0.13 -0.02 -0.04 1.64 1.72 1lvlA1 LEU 44 HG 0.07 0.10 -0.06 -0.04 1.64 1.71 1lvlA1 LEU 44 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.86 1lvlA1 LEU 44 HD23 0.18 -0.05 0.05 -0.04 0.89 1.03 1lvlA1 ASN 45 H 0.02 0.33 -0.28 -0.55 8.53 8.05 1lvlA1 ASN 45 HA -0.01 0.21 0.60 -0.75 4.76 4.81 1lvlA1 ASN 45 HB2 0.02 0.08 0.05 -0.04 2.88 2.99 1lvlA1 ASN 45 HB3 0.01 0.01 -0.04 -0.04 2.79 2.72 1lvlA1 ASN 45 HD21 0.02 0.38 -0.04 -0.04 7.03 7.35 1lvlA1 ASN 45 HD22 0.02 0.19 -0.03 -0.04 7.74 7.89 1lvlA1 ILE 46 H 0.01 0.42 -0.01 -0.55 8.25 8.12 1lvlA1 ILE 46 HA 0.01 0.22 0.56 -0.75 4.18 4.22 1lvlA1 ILE 46 HB 0.02 -0.11 0.19 -0.04 1.89 1.95 1lvlA1 ILE 46 HG12 0.02 0.00 -0.04 -0.04 1.49 1.43 1lvlA1 ILE 46 HG13 0.02 -0.05 -0.00 -0.04 1.21 1.13 1lvlA1 ILE 46 HG23 0.02 0.03 -0.15 -0.04 0.93 0.79 1lvlA1 ILE 46 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 1lvlA1 GLY 47 H 0.02 0.27 -0.18 -0.55 8.43 7.99 1lvlA1 GLY 47 HA2 0.04 0.10 0.54 -0.51 4.01 4.17 1lvlA1 GLY 47 HA3 0.04 -0.19 0.20 -0.51 4.01 3.55 1lvlA1 CYS 48 H 0.05 -0.03 0.15 -0.55 8.50 8.12 1lvlA1 CYS 48 HA 0.04 -0.01 0.42 -0.75 4.58 4.27 1lvlA1 CYS 48 HB2 0.02 0.03 0.14 -0.04 2.97 3.11 1lvlA1 CYS 48 HB3 0.01 0.05 0.05 -0.04 2.97 3.05 1lvlA1 ILE 49 H -0.01 0.31 0.00 -0.55 8.25 8.01 1lvlA1 ILE 49 HA -0.06 -0.00 0.41 -0.75 4.18 3.77 1lvlA1 ILE 49 HB -0.04 0.12 0.15 -0.04 1.89 2.08 1lvlA1 ILE 49 HG12 -0.06 0.07 -0.02 -0.04 1.49 1.45 1lvlA1 ILE 49 HG13 -0.07 -0.01 0.00 -0.04 1.21 1.09 1lvlA1 ILE 49 HG23 -0.11 0.03 -0.14 -0.04 0.93 0.66 1lvlA1 ILE 49 HD13 -0.01 -0.06 -0.09 -0.04 0.88 0.68 1lvlA1 PRO 50 HA -0.06 0.08 0.40 -0.51 4.44 4.34 1lvlA1 PRO 50 HB2 -0.00 0.07 -0.07 -0.04 2.28 2.24 1lvlA1 PRO 50 HB3 -0.04 0.11 0.03 -0.04 2.02 2.09 1lvlA1 PRO 50 HG2 0.01 0.04 -0.13 -0.04 2.03 1.90 1lvlA1 PRO 50 HG3 -0.01 0.15 -0.40 -0.04 2.03 1.73 1lvlA1 PRO 50 HD2 -0.01 -0.04 -0.25 -0.04 3.68 3.34 1lvlA1 PRO 50 HD3 -0.04 0.34 0.03 -0.04 3.65 3.95 1lvlA1 SER 51 H 0.01 0.52 -0.23 -0.55 8.46 8.22 1lvlA1 SER 51 HA 0.05 0.14 0.62 -0.75 4.49 4.54 1lvlA1 SER 51 HB2 0.07 -0.05 -0.03 -0.04 3.95 3.90 1lvlA1 SER 51 HB3 0.06 0.01 -0.01 -0.04 3.93 3.94 1lvlA1 LYS 52 H -0.04 0.41 0.08 -0.55 8.42 8.32 1lvlA1 LYS 52 HA -0.06 -0.02 0.35 -0.75 4.32 3.84 1lvlA1 LYS 52 HB2 -0.14 0.18 0.18 -0.04 1.87 2.05 1lvlA1 LYS 52 HB3 -0.19 -0.01 0.05 -0.04 1.79 1.59 1lvlA1 LYS 52 HG2 -0.39 -0.02 0.05 -0.04 1.46 1.05 1lvlA1 LYS 52 HG3 -0.97 -0.03 0.04 -0.04 1.46 0.46 1lvlA1 LYS 52 HD2 -0.26 -0.01 0.01 -0.04 1.69 1.40 1lvlA1 LYS 52 HD3 -0.08 -0.09 0.00 -0.04 1.68 1.47 1lvlA1 LYS 52 HE2 -0.16 -0.00 0.04 -0.04 2.99 2.83 1lvlA1 LYS 52 HE3 0.10 -0.09 0.01 -0.04 2.99 2.97 1lvlA1 ALA 53 H -0.01 0.50 -0.29 -0.55 8.40 8.05 1lvlA1 ALA 53 HA 0.22 -0.00 0.46 -0.75 4.34 4.26 1lvlA1 ALA 53 HB3 -0.16 0.01 0.08 -0.04 1.41 1.30 1lvlA1 LEU 54 H 0.08 0.43 -0.24 -0.55 8.37 8.09 1lvlA1 LEU 54 HA 0.16 0.03 0.53 -0.75 4.35 4.32 1lvlA1 LEU 54 HB2 0.06 0.19 0.20 -0.04 1.64 2.05 1lvlA1 LEU 54 HB3 0.05 -0.01 0.17 -0.04 1.64 1.81 1lvlA1 LEU 54 HG -0.05 -0.04 -0.08 -0.04 1.64 1.43 1lvlA1 LEU 54 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 1lvlA1 LEU 54 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.80 1lvlA1 ILE 55 H 0.08 0.61 -0.08 -0.55 8.25 8.32 1lvlA1 ILE 55 HA 0.05 0.02 0.35 -0.75 4.18 3.85 1lvlA1 ILE 55 HB 0.07 0.07 0.14 -0.04 1.89 2.14 1lvlA1 ILE 55 HG12 0.09 0.07 0.01 -0.04 1.49 1.63 1lvlA1 ILE 55 HG13 0.08 0.06 -0.08 -0.04 1.21 1.22 1lvlA1 ILE 55 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.91 1lvlA1 ILE 55 HD13 0.12 -0.05 -0.12 -0.04 0.88 0.79 1lvlA1 HIS 56 H 0.21 0.54 -0.11 -0.55 8.41 8.50 1lvlA1 HIS 56 HA 0.05 -0.04 0.43 -0.75 4.63 4.31 1lvlA1 HIS 56 HB2 0.10 -0.03 0.12 -0.04 3.26 3.42 1lvlA1 HIS 56 HB3 0.21 0.15 0.15 -0.04 3.20 3.67 1lvlA1 HIS 56 HD2 0.04 -0.04 0.00 -0.04 6.97 6.93 1lvlA1 HIS 56 HE1 -0.22 0.01 -0.07 -0.04 7.75 7.43 1lvlA1 VAL 57 H 0.23 0.49 -0.14 -0.55 8.24 8.27 1lvlA1 VAL 57 HA -0.07 -0.03 0.37 -0.75 4.13 3.64 1lvlA1 VAL 57 HB -0.07 -0.05 0.10 -0.04 2.12 2.05 1lvlA1 VAL 57 HG13 0.17 0.11 0.15 -0.04 0.97 1.36 1lvlA1 VAL 57 HG23 -0.03 -0.02 -0.07 -0.04 0.95 0.80 1lvlA1 ALA 58 H 0.03 0.57 -0.25 -0.55 8.40 8.20 1lvlA1 ALA 58 HA 0.03 0.05 0.38 -0.75 4.34 4.05 1lvlA1 ALA 58 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 1lvlA1 GLU 59 H -0.02 0.69 0.02 -0.55 8.60 8.75 1lvlA1 GLU 59 HA 0.03 -0.02 0.29 -0.75 4.29 3.83 1lvlA1 GLU 59 HB2 -0.17 0.15 0.23 -0.04 2.09 2.26 1lvlA1 GLU 59 HB3 -0.07 -0.07 0.00 -0.04 1.99 1.81 1lvlA1 GLU 59 HG2 0.01 0.13 0.04 -0.04 2.34 2.47 1lvlA1 GLU 59 HG3 0.01 -0.09 -0.02 -0.04 2.34 2.19 1lvlA1 GLN 60 H -0.20 0.51 -0.08 -0.55 8.47 8.16 1lvlA1 GLN 60 HA -0.10 -0.03 0.40 -0.75 4.36 3.88 1lvlA1 GLN 60 HB2 -0.11 0.10 0.05 -0.04 2.15 2.16 1lvlA1 GLN 60 HB3 -0.08 -0.04 0.05 -0.04 2.02 1.91 1lvlA1 GLN 60 HG2 -0.43 -0.02 0.07 -0.04 2.40 1.99 1lvlA1 GLN 60 HG3 -0.40 -0.02 -0.02 -0.04 2.39 1.92 1lvlA1 GLN 60 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.86 1lvlA1 GLN 60 HE22 -0.28 -0.01 -0.02 -0.04 7.69 7.33 1lvlA1 PHE 61 H 0.11 0.51 -0.27 -0.55 8.34 8.13 1lvlA1 PHE 61 HA -0.05 -0.00 0.54 -0.75 4.62 4.36 1lvlA1 PHE 61 HB2 -0.04 -0.04 0.11 -0.04 3.15 3.14 1lvlA1 PHE 61 HB3 -0.02 0.16 0.11 -0.04 3.06 3.27 1lvlA1 PHE 61 HD2 -0.01 0.19 -0.01 -0.04 7.28 7.41 1lvlA1 PHE 61 HE2 -0.00 -0.00 -0.35 -0.04 7.38 6.99 1lvlA1 PHE 61 HZ -0.00 0.08 -0.28 -0.04 7.32 7.08 1lvlA1 HIS 62 H 0.14 0.59 0.02 -0.55 8.41 8.62 1lvlA1 HIS 62 HA -0.17 0.11 0.44 -0.75 4.63 4.26 1lvlA1 HIS 62 HB2 -0.01 0.04 0.11 -0.04 3.26 3.35 1lvlA1 HIS 62 HB3 -0.07 0.02 0.19 -0.04 3.20 3.29 1lvlA1 HIS 62 HD2 -0.07 -0.06 -0.04 -0.04 6.97 6.76 1lvlA1 HIS 62 HE1 -0.06 0.04 -0.01 -0.04 7.75 7.68 1lvlA1 GLN 63 H -0.12 0.67 0.03 -0.55 8.47 8.50 1lvlA1 GLN 63 HA -0.51 -0.01 0.35 -0.75 4.36 3.43 1lvlA1 GLN 63 HB2 -0.13 0.04 0.09 -0.04 2.15 2.10 1lvlA1 GLN 63 HB3 -0.20 -0.05 0.01 -0.04 2.02 1.75 1lvlA1 GLN 63 HG2 -0.09 0.31 0.02 -0.04 2.40 2.61 1lvlA1 GLN 63 HG3 -0.08 -0.08 -0.03 -0.04 2.39 2.17 1lvlA1 GLN 63 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.87 1lvlA1 GLN 63 HE22 -0.04 -0.04 -0.02 -0.04 7.69 7.55 1lvlA1 ALA 64 H -0.18 0.44 -0.17 -0.55 8.40 7.94 1lvlA1 ALA 64 HA -0.02 -0.00 0.55 -0.75 4.34 4.11 1lvlA1 ALA 64 HB3 -0.09 0.00 0.09 -0.04 1.41 1.37 1lvlA1 SER 65 H -0.43 0.49 -0.33 -0.55 8.46 7.63 1lvlA1 SER 65 HA -0.29 0.00 0.58 -0.75 4.49 4.03 1lvlA1 SER 65 HB2 -0.29 0.13 0.25 -0.04 3.95 4.01 1lvlA1 SER 65 HB3 -0.20 -0.11 0.03 -0.04 3.93 3.61 1lvlA1 ARG 66 H -0.51 0.54 0.07 -0.55 8.46 8.02 1lvlA1 ARG 66 HA -0.22 -0.00 0.40 -0.75 4.34 3.76 1lvlA1 ARG 66 HB2 -0.32 -0.06 0.11 -0.04 1.90 1.59 1lvlA1 ARG 66 HB3 -0.56 0.01 0.13 -0.04 1.80 1.33 1lvlA1 ARG 66 HG2 -0.97 0.25 0.19 -0.04 1.67 1.10 1lvlA1 ARG 66 HG3 -1.29 0.01 -0.13 -0.04 1.67 0.22 1lvlA1 ARG 66 HD2 -0.31 -0.04 -0.01 -0.04 3.22 2.82 1lvlA1 ARG 66 HD3 -0.41 -0.03 0.01 -0.04 3.22 2.75 1lvlA1 PHE 67 H -0.39 0.27 -0.51 -0.55 8.34 7.16 1lvlA1 PHE 67 HA -0.07 0.20 0.42 -0.75 4.62 4.42 1lvlA1 PHE 67 HB2 -0.09 0.13 0.00 -0.04 3.15 3.15 1lvlA1 PHE 67 HB3 -0.06 -0.14 -0.01 -0.04 3.06 2.81 1lvlA1 PHE 67 HD2 -0.07 0.07 -0.09 -0.04 7.28 7.15 1lvlA1 PHE 67 HE2 -0.06 -0.10 -0.06 -0.04 7.38 7.12 1lvlA1 PHE 67 HZ -0.06 -0.06 -0.03 -0.04 7.32 7.13 1lvlA1 THR 68 H -0.04 0.45 -0.47 -0.55 8.28 7.67 1lvlA1 THR 68 HA 0.02 0.19 0.98 -0.75 4.39 4.83 1lvlA1 THR 68 HB -0.01 -0.13 0.09 -0.04 4.32 4.22 1lvlA1 THR 68 HG23 -0.02 0.00 0.07 -0.04 1.22 1.23 1lvlA1 GLU 69 H -0.01 0.35 0.13 -0.55 8.60 8.52 1lvlA1 GLU 69 HA 0.01 0.05 0.75 -0.75 4.29 4.34 1lvlA1 GLU 69 HB2 -0.02 0.03 0.21 -0.04 2.09 2.26 1lvlA1 GLU 69 HB3 -0.00 0.10 0.05 -0.04 1.99 2.10 1lvlA1 GLU 69 HG2 0.00 -0.01 0.11 -0.04 2.34 2.40 1lvlA1 GLU 69 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 1lvlA1 PRO 70 HA 0.03 0.04 0.55 -0.51 4.44 4.55 1lvlA1 PRO 70 HB2 0.02 -0.01 -0.06 -0.04 2.28 2.19 1lvlA1 PRO 70 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 1lvlA1 PRO 70 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 1lvlA1 PRO 70 HG3 0.01 -0.01 0.08 -0.04 2.03 2.07 1lvlA1 PRO 70 HD2 0.01 0.06 0.27 -0.04 3.68 3.98 1lvlA1 PRO 70 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 1lvlA1 SER 71 H 0.05 0.20 0.24 -0.55 8.46 8.41 1lvlA1 SER 71 HA 0.06 0.24 0.83 -0.75 4.49 4.87 1lvlA1 SER 71 HB2 0.31 0.27 -0.04 -0.04 3.95 4.44 1lvlA1 SER 71 HB3 0.15 -0.24 0.09 -0.04 3.93 3.89 1lvlA1 PRO 72 HA 0.01 0.13 0.67 -0.51 4.44 4.74 1lvlA1 PRO 72 HB2 0.02 0.03 0.05 -0.04 2.28 2.33 1lvlA1 PRO 72 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 1lvlA1 PRO 72 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 1lvlA1 PRO 72 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1lvlA1 PRO 72 HD2 0.04 0.15 0.25 -0.04 3.68 4.08 1lvlA1 PRO 72 HD3 0.03 0.16 0.04 -0.04 3.65 3.84 1lvlA1 LEU 73 H 0.05 0.07 -0.29 -0.55 8.37 7.65 1lvlA1 LEU 73 HA -0.01 0.15 0.62 -0.75 4.35 4.36 1lvlA1 LEU 73 HB2 0.07 0.00 0.09 -0.04 1.64 1.77 1lvlA1 LEU 73 HB3 -0.09 -0.00 0.06 -0.04 1.64 1.56 1lvlA1 LEU 73 HG 0.01 0.02 0.05 -0.04 1.64 1.68 1lvlA1 LEU 73 HD13 0.05 0.01 -0.11 -0.04 0.93 0.83 1lvlA1 LEU 73 HD23 0.11 0.01 0.00 -0.04 0.89 0.98 1lvlA1 GLY 74 H -0.03 0.27 -0.29 -0.55 8.43 7.83 1lvlA1 GLY 74 HA2 -0.05 0.03 0.27 -0.51 4.01 3.75 1lvlA1 GLY 74 HA3 -0.06 0.09 0.52 -0.51 4.01 4.04 1lvlA1 ILE 75 H -0.29 -0.03 -0.32 -0.55 8.25 7.06 1lvlA1 ILE 75 HA -0.23 0.09 0.59 -0.75 4.18 3.87 1lvlA1 ILE 75 HB -1.48 -0.02 -0.02 -0.04 1.89 0.34 1lvlA1 ILE 75 HG12 -0.28 0.02 -0.07 -0.04 1.49 1.12 1lvlA1 ILE 75 HG13 -0.34 -0.02 -0.17 -0.04 1.21 0.64 1lvlA1 ILE 75 HG23 -0.42 0.01 -0.10 -0.04 0.93 0.39 1lvlA1 ILE 75 HD13 -0.37 -0.01 -0.04 -0.04 0.88 0.43 1lvlA1 SER 76 H -0.14 0.18 0.19 -0.55 8.46 8.14 1lvlA1 SER 76 HA -0.00 0.43 0.85 -0.75 4.49 5.01 1lvlA1 SER 76 HB2 -0.04 -0.01 -0.24 -0.04 3.95 3.61 1lvlA1 SER 76 HB3 -0.04 -0.10 0.06 -0.04 3.93 3.81 1lvlA1 VAL 77 H 0.05 0.75 0.25 -0.55 8.24 8.74 1lvlA1 VAL 77 HA -0.00 0.06 0.78 -0.75 4.13 4.21 1lvlA1 VAL 77 HB 0.01 0.01 0.11 -0.04 2.12 2.21 1lvlA1 VAL 77 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.76 1lvlA1 VAL 77 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.80 1lvlA1 ALA 78 H 0.00 0.10 0.15 -0.55 8.40 8.11 1lvlA1 ALA 78 HA 0.00 0.23 0.93 -0.75 4.34 4.76 1lvlA1 ALA 78 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1lvlA1 SER 79 H 0.01 0.12 0.12 -0.55 8.46 8.16 1lvlA1 SER 79 HA 0.02 0.06 0.31 -0.75 4.49 4.14 1lvlA1 SER 79 HB2 0.02 0.08 -0.12 -0.04 3.95 3.89 1lvlA1 SER 79 HB3 0.03 -0.01 0.09 -0.04 3.93 4.00 1lvlA1 PRO 80 HA 0.05 0.02 0.38 -0.51 4.44 4.38 1lvlA1 PRO 80 HB2 -0.32 0.04 -0.05 -0.04 2.28 1.91 1lvlA1 PRO 80 HB3 -0.19 0.07 -0.12 -0.04 2.02 1.74 1lvlA1 PRO 80 HG2 -0.10 0.03 0.06 -0.04 2.03 1.98 1lvlA1 PRO 80 HG3 -0.10 0.15 -0.02 -0.04 2.03 2.02 1lvlA1 PRO 80 HD2 0.02 0.07 0.09 -0.04 3.68 3.82 1lvlA1 PRO 80 HD3 -0.01 -0.00 0.03 -0.04 3.65 3.63 1lvlA1 ARG 81 H 0.20 0.21 0.27 -0.55 8.46 8.59 1lvlA1 ARG 81 HA 0.16 0.20 0.94 -0.75 4.34 4.89 1lvlA1 ARG 81 HB2 0.07 -0.04 0.10 -0.04 1.90 1.99 1lvlA1 ARG 81 HB3 0.04 -0.09 -0.02 -0.04 1.80 1.69 1lvlA1 ARG 81 HG2 0.06 0.01 -0.07 -0.04 1.67 1.63 1lvlA1 ARG 81 HG3 0.07 0.22 -0.43 -0.04 1.67 1.49 1lvlA1 ARG 81 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.14 1lvlA1 ARG 81 HD3 0.04 0.02 -0.01 -0.04 3.22 3.22 1lvlA1 LEU 82 H -0.08 0.32 0.10 -0.55 8.37 8.16 1lvlA1 LEU 82 HA -0.16 0.09 0.71 -0.75 4.35 4.24 1lvlA1 LEU 82 HB2 -1.38 0.10 -0.07 -0.04 1.64 0.25 1lvlA1 LEU 82 HB3 -0.74 0.11 0.11 -0.04 1.64 1.09 1lvlA1 LEU 82 HG -0.25 -0.14 -0.35 -0.04 1.64 0.86 1lvlA1 LEU 82 HD13 -0.35 0.01 -0.04 -0.04 0.93 0.51 1lvlA1 LEU 82 HD23 -0.36 0.03 -0.05 -0.04 0.89 0.47 1lvlA1 ASP 83 H -0.07 0.30 0.03 -0.55 8.40 8.11 1lvlA1 ASP 83 HA -0.05 0.13 0.69 -0.75 4.63 4.65 1lvlA1 ASP 83 HB2 -0.02 -0.01 0.18 -0.04 2.71 2.82 1lvlA1 ASP 83 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.78 1lvlA1 ILE 84 H -0.05 0.29 -0.03 -0.55 8.25 7.90 1lvlA1 ILE 84 HA -0.05 0.06 0.30 -0.75 4.18 3.74 1lvlA1 ILE 84 HB -0.01 0.10 -0.18 -0.04 1.89 1.75 1lvlA1 ILE 84 HG12 -0.03 0.08 -0.26 -0.04 1.49 1.24 1lvlA1 ILE 84 HG13 -0.06 0.03 -0.08 -0.04 1.21 1.06 1lvlA1 ILE 84 HG23 -0.09 0.02 -0.05 -0.04 0.93 0.77 1lvlA1 ILE 84 HD13 -0.00 -0.05 -0.44 -0.04 0.88 0.34 1lvlA1 GLY 85 H -0.00 0.09 -0.37 -0.55 8.43 7.61 1lvlA1 GLY 85 HA2 0.02 0.19 0.45 -0.51 4.01 4.16 1lvlA1 GLY 85 HA3 0.01 0.06 0.30 -0.51 4.01 3.88 1lvlA1 GLN 86 H 0.02 0.24 -0.12 -0.55 8.47 8.06 1lvlA1 GLN 86 HA 0.06 0.02 0.39 -0.75 4.36 4.08 1lvlA1 GLN 86 HB2 0.01 0.15 0.18 -0.04 2.15 2.46 1lvlA1 GLN 86 HB3 0.03 0.03 0.04 -0.04 2.02 2.09 1lvlA1 GLN 86 HG2 0.03 -0.06 0.03 -0.04 2.40 2.35 1lvlA1 GLN 86 HG3 0.02 0.05 0.06 -0.04 2.39 2.47 1lvlA1 GLN 86 HE21 0.03 0.00 0.01 -0.04 6.97 6.97 1lvlA1 GLN 86 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 1lvlA1 SER 87 H 0.03 0.13 -0.24 -0.55 8.46 7.83 1lvlA1 SER 87 HA 0.16 0.01 0.30 -0.75 4.49 4.21 1lvlA1 SER 87 HB2 0.04 0.13 0.07 -0.04 3.95 4.15 1lvlA1 SER 87 HB3 0.07 0.01 0.05 -0.04 3.93 4.03 1lvlA1 VAL 88 H 0.06 0.62 -0.22 -0.55 8.24 8.15 1lvlA1 VAL 88 HA 0.07 0.03 0.52 -0.75 4.13 3.99 1lvlA1 VAL 88 HB 0.04 0.13 0.21 -0.04 2.12 2.45 1lvlA1 VAL 88 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.91 1lvlA1 VAL 88 HG23 0.03 0.08 -0.00 -0.04 0.95 1.02 1lvlA1 ALA 89 H 0.07 0.66 0.06 -0.55 8.40 8.64 1lvlA1 ALA 89 HA 0.03 -0.01 0.34 -0.75 4.34 3.94 1lvlA1 ALA 89 HB3 0.06 0.01 0.14 -0.04 1.41 1.58 1lvlA1 TRP 90 H 0.24 0.70 -0.20 -0.55 7.97 8.17 1lvlA1 TRP 90 HA -0.01 -0.07 0.22 -0.75 4.62 4.01 1lvlA1 TRP 90 HB2 0.00 -0.02 0.10 -0.04 3.23 3.27 1lvlA1 TRP 90 HB3 -0.00 0.25 0.19 -0.04 3.23 3.62 1lvlA1 TRP 90 HD1 -0.01 -0.02 0.03 -0.04 7.22 7.18 1lvlA1 TRP 90 HE1 -0.03 -0.03 -0.01 -0.04 10.20 10.09 1lvlA1 TRP 90 HE3 0.01 0.15 0.01 -0.04 7.59 7.72 1lvlA1 TRP 90 HZ2 -0.13 -0.03 -0.02 -0.04 7.44 7.21 1lvlA1 TRP 90 HZ3 0.02 0.28 0.09 -0.04 7.13 7.48 1lvlA1 TRP 90 HH2 -0.21 -0.05 0.01 -0.04 7.19 6.90 1lvlA1 LYS 91 H 0.07 0.51 -0.19 -0.55 8.42 8.25 1lvlA1 LYS 91 HA -0.63 -0.07 0.36 -0.75 4.32 3.22 1lvlA1 LYS 91 HB2 0.03 0.07 0.13 -0.04 1.87 2.06 1lvlA1 LYS 91 HB3 -0.02 0.21 0.22 -0.04 1.79 2.16 1lvlA1 LYS 91 HG2 -0.13 -0.13 -0.07 -0.04 1.46 1.09 1lvlA1 LYS 91 HG3 -0.07 -0.06 0.06 -0.04 1.46 1.35 1lvlA1 LYS 91 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.69 1lvlA1 LYS 91 HD3 0.01 0.05 0.04 -0.04 1.68 1.74 1lvlA1 LYS 91 HE2 -0.04 0.03 -0.11 -0.04 2.99 2.83 1lvlA1 LYS 91 HE3 -0.04 -0.13 -0.05 -0.04 2.99 2.73 1lvlA1 ASP 92 H -0.08 0.72 -0.07 -0.55 8.40 8.42 1lvlA1 ASP 92 HA -0.09 -0.01 0.63 -0.75 4.63 4.41 1lvlA1 ASP 92 HB2 -0.03 0.25 0.24 -0.04 2.71 3.13 1lvlA1 ASP 92 HB3 -0.04 -0.11 0.07 -0.04 2.70 2.59 1lvlA1 GLY 93 H -0.14 0.53 -0.07 -0.55 8.43 8.21 1lvlA1 GLY 93 HA2 -0.08 -0.02 0.43 -0.51 4.01 3.83 1lvlA1 GLY 93 HA3 -0.11 0.08 0.33 -0.51 4.01 3.80 1lvlA1 ILE 94 H -0.35 0.45 -0.15 -0.55 8.25 7.64 1lvlA1 ILE 94 HA -0.18 -0.01 0.39 -0.75 4.18 3.62 1lvlA1 ILE 94 HB -0.40 0.20 0.11 -0.04 1.89 1.76 1lvlA1 ILE 94 HG12 -0.41 -0.06 0.02 -0.04 1.49 1.00 1lvlA1 ILE 94 HG13 -0.82 0.27 0.12 -0.04 1.21 0.74 1lvlA1 ILE 94 HG23 -0.21 -0.03 -0.08 -0.04 0.93 0.56 1lvlA1 ILE 94 HD13 -1.13 -0.02 -0.01 -0.04 0.88 -0.32 1lvlA1 VAL 95 H -0.17 0.49 -0.10 -0.55 8.24 7.91 1lvlA1 VAL 95 HA -0.08 -0.02 0.43 -0.75 4.13 3.71 1lvlA1 VAL 95 HB -0.07 0.08 0.17 -0.04 2.12 2.26 1lvlA1 VAL 95 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.88 1lvlA1 VAL 95 HG23 -0.09 0.12 0.14 -0.04 0.95 1.08 1lvlA1 ASP 96 H -0.08 0.63 -0.18 -0.55 8.40 8.21 1lvlA1 ASP 96 HA -0.04 -0.05 0.43 -0.75 4.63 4.21 1lvlA1 ASP 96 HB2 -0.05 0.13 0.18 -0.04 2.71 2.93 1lvlA1 ASP 96 HB3 -0.06 0.21 0.30 -0.04 2.70 3.10 1lvlA1 ARG 97 H -0.07 0.80 0.09 -0.55 8.46 8.72 1lvlA1 ARG 97 HA -0.05 -0.04 0.26 -0.75 4.34 3.76 1lvlA1 ARG 97 HB2 -0.07 0.12 0.14 -0.04 1.90 2.04 1lvlA1 ARG 97 HB3 -0.05 -0.07 0.05 -0.04 1.80 1.69 1lvlA1 ARG 97 HG2 -0.04 -0.05 0.07 -0.04 1.67 1.60 1lvlA1 ARG 97 HG3 -0.06 0.15 0.04 -0.04 1.67 1.75 1lvlA1 ARG 97 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1lvlA1 ARG 97 HD3 -0.05 -0.00 -0.01 -0.04 3.22 3.12 1lvlA1 LEU 98 H -0.06 0.43 -0.60 -0.55 8.37 7.59 1lvlA1 LEU 98 HA -0.06 0.06 0.44 -0.75 4.35 4.04 1lvlA1 LEU 98 HB2 -0.05 0.19 0.16 -0.04 1.64 1.89 1lvlA1 LEU 98 HB3 -0.04 -0.14 0.02 -0.04 1.64 1.45 1lvlA1 LEU 98 HG -0.06 0.01 -0.05 -0.04 1.64 1.49 1lvlA1 LEU 98 HD13 -0.07 0.02 -0.08 -0.04 0.93 0.76 1lvlA1 LEU 98 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.76 1lvlA1 THR 99 H -0.04 0.65 0.08 -0.55 8.28 8.41 1lvlA1 THR 99 HA -0.05 -0.03 0.42 -0.75 4.39 3.98 1lvlA1 THR 99 HB -0.02 -0.11 0.03 -0.04 4.32 4.18 1lvlA1 THR 99 HG23 -0.00 0.06 0.01 -0.04 1.22 1.25 1lvlA1 THR 100 H -0.04 0.59 0.05 -0.55 8.28 8.33 1lvlA1 THR 100 HA -0.04 -0.02 0.38 -0.75 4.39 3.96 1lvlA1 THR 100 HB -0.04 0.14 0.10 -0.04 4.32 4.47 1lvlA1 THR 100 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.10 1lvlA1 GLY 101 H -0.06 0.48 -0.29 -0.55 8.43 8.01 1lvlA1 GLY 101 HA2 -0.05 -0.01 0.30 -0.51 4.01 3.73 1lvlA1 GLY 101 HA3 -0.06 0.10 0.29 -0.51 4.01 3.83 1lvlA1 VAL 102 H -0.11 0.45 -0.34 -0.55 8.24 7.68 1lvlA1 VAL 102 HA -0.24 0.02 0.41 -0.75 4.13 3.57 1lvlA1 VAL 102 HB -0.18 0.06 0.07 -0.04 2.12 2.03 1lvlA1 VAL 102 HG13 -0.63 -0.04 -0.05 -0.04 0.97 0.21 1lvlA1 VAL 102 HG23 -0.31 0.10 0.09 -0.04 0.95 0.79 1lvlA1 ALA 103 H -0.08 0.53 -0.04 -0.55 8.40 8.26 1lvlA1 ALA 103 HA -0.04 -0.00 0.46 -0.75 4.34 4.00 1lvlA1 ALA 103 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 1lvlA1 ALA 104 H -0.05 0.58 0.01 -0.55 8.40 8.39 1lvlA1 ALA 104 HA -0.04 -0.02 0.32 -0.75 4.34 3.85 1lvlA1 ALA 104 HB3 -0.04 0.06 0.11 -0.04 1.41 1.50 1lvlA1 LEU 105 H -0.05 0.44 -0.24 -0.55 8.37 7.98 1lvlA1 LEU 105 HA 0.01 0.03 0.37 -0.75 4.35 4.00 1lvlA1 LEU 105 HB2 -0.04 0.07 0.08 -0.04 1.64 1.71 1lvlA1 LEU 105 HB3 0.10 -0.03 -0.01 -0.04 1.64 1.66 1lvlA1 LEU 105 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 1lvlA1 LEU 105 HD13 -0.06 0.06 -0.02 -0.04 0.93 0.87 1lvlA1 LEU 105 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.93 1lvlA1 LEU 106 H -0.02 0.47 -0.25 -0.55 8.37 8.02 1lvlA1 LEU 106 HA 0.05 0.04 0.64 -0.75 4.35 4.33 1lvlA1 LEU 106 HB2 -0.03 0.20 0.27 -0.04 1.64 2.04 1lvlA1 LEU 106 HB3 -0.01 0.01 0.00 -0.04 1.64 1.60 1lvlA1 LEU 106 HG 0.01 -0.03 -0.09 -0.04 1.64 1.49 1lvlA1 LEU 106 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1lvlA1 LEU 106 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1lvlA1 LYS 107 H -0.02 0.69 0.02 -0.55 8.42 8.56 1lvlA1 LYS 107 HA -0.02 0.05 0.40 -0.75 4.32 3.99 1lvlA1 LYS 107 HB2 -0.03 0.01 0.05 -0.04 1.87 1.85 1lvlA1 LYS 107 HB3 -0.04 0.03 0.06 -0.04 1.79 1.80 1lvlA1 LYS 107 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.37 1lvlA1 LYS 107 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.34 1lvlA1 LYS 107 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1lvlA1 LYS 107 HD3 -0.03 0.06 -0.04 -0.04 1.68 1.62 1lvlA1 LYS 107 HE2 -0.02 0.05 0.07 -0.04 2.99 3.04 1lvlA1 LYS 107 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1lvlA1 LYS 108 H -0.05 0.69 0.09 -0.55 8.42 8.60 1lvlA1 LYS 108 HA -0.12 -0.02 0.37 -0.75 4.32 3.80 1lvlA1 LYS 108 HB2 -0.08 0.23 0.20 -0.04 1.87 2.17 1lvlA1 LYS 108 HB3 -0.15 0.01 0.19 -0.04 1.79 1.79 1lvlA1 LYS 108 HG2 -0.14 -0.03 0.03 -0.04 1.46 1.27 1lvlA1 LYS 108 HG3 -0.11 -0.07 -0.02 -0.04 1.46 1.22 1lvlA1 LYS 108 HD2 -0.67 0.03 -0.03 -0.04 1.69 0.98 1lvlA1 LYS 108 HD3 -0.54 0.06 -0.18 -0.04 1.68 0.98 1lvlA1 LYS 108 HE2 -0.20 0.02 -0.05 -0.04 2.99 2.72 1lvlA1 LYS 108 HE3 -0.13 -0.02 -0.03 -0.04 2.99 2.76 1lvlA1 HIS 109 H 0.00 0.38 -0.34 -0.55 8.41 7.91 1lvlA1 HIS 109 HA -0.02 0.09 0.34 -0.75 4.63 4.28 1lvlA1 HIS 109 HB2 -0.02 0.03 0.04 -0.04 3.26 3.27 1lvlA1 HIS 109 HB3 -0.02 -0.07 0.04 -0.04 3.20 3.10 1lvlA1 HIS 109 HD2 -0.02 0.07 -0.09 -0.04 6.97 6.90 1lvlA1 HIS 109 HE1 -0.02 -0.09 -0.01 -0.04 7.75 7.59 1lvlA1 GLY 110 H -0.00 0.34 -0.80 -0.55 8.43 7.42 1lvlA1 GLY 110 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 1lvlA1 GLY 110 HA3 -0.00 -0.05 0.30 -0.51 4.01 3.75 1lvlA1 VAL 111 H 0.01 0.43 0.10 -0.55 8.24 8.23 1lvlA1 VAL 111 HA 0.01 0.26 0.90 -0.75 4.13 4.55 1lvlA1 VAL 111 HB 0.00 -0.01 -0.08 -0.04 2.12 1.99 1lvlA1 VAL 111 HG13 0.03 0.05 -0.25 -0.04 0.97 0.76 1lvlA1 VAL 111 HG23 0.01 -0.03 -0.35 -0.04 0.95 0.54 1lvlA1 LYS 112 H -0.00 0.44 0.25 -0.55 8.42 8.56 1lvlA1 LYS 112 HA -0.01 0.12 0.72 -0.75 4.32 4.40 1lvlA1 LYS 112 HB2 -0.00 0.06 0.08 -0.04 1.87 1.96 1lvlA1 LYS 112 HB3 -0.00 -0.06 0.09 -0.04 1.79 1.77 1lvlA1 LYS 112 HG2 -0.01 0.03 -0.08 -0.04 1.46 1.36 1lvlA1 LYS 112 HG3 -0.01 0.02 0.01 -0.04 1.46 1.43 1lvlA1 LYS 112 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1lvlA1 LYS 112 HD3 -0.01 -0.04 -0.09 -0.04 1.68 1.50 1lvlA1 LYS 112 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1lvlA1 LYS 112 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1lvlA1 VAL 113 H -0.01 0.24 0.15 -0.55 8.24 8.08 1lvlA1 VAL 113 HA 0.00 0.23 0.84 -0.75 4.13 4.44 1lvlA1 VAL 113 HB -0.00 0.00 0.10 -0.04 2.12 2.18 1lvlA1 VAL 113 HG13 0.05 -0.03 -0.21 -0.04 0.97 0.73 1lvlA1 VAL 113 HG23 0.00 0.01 -0.22 -0.04 0.95 0.70 1lvlA1 VAL 114 H -0.00 0.77 0.33 -0.55 8.24 8.79 1lvlA1 VAL 114 HA 0.01 0.04 0.77 -0.75 4.13 4.19 1lvlA1 VAL 114 HB -0.01 0.02 -0.04 -0.04 2.12 2.05 1lvlA1 VAL 114 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.84 1lvlA1 VAL 114 HG23 -0.01 0.04 -0.09 -0.04 0.95 0.84 1lvlA1 HIS 115 H 0.08 0.11 0.05 -0.55 8.41 8.11 1lvlA1 HIS 115 HA -0.18 0.24 0.71 -0.75 4.63 4.65 1lvlA1 HIS 115 HB2 -0.09 -0.01 0.13 -0.04 3.26 3.25 1lvlA1 HIS 115 HB3 -0.14 -0.08 0.18 -0.04 3.20 3.12 1lvlA1 HIS 115 HD2 -0.09 -0.07 -0.24 -0.04 6.97 6.52 1lvlA1 HIS 115 HE1 -0.08 0.04 -0.01 -0.04 7.75 7.66 1lvlA1 GLY 116 H -0.25 0.20 0.07 -0.55 8.43 7.90 1lvlA1 GLY 116 HA2 -0.21 0.00 0.38 -0.51 4.01 3.67 1lvlA1 GLY 116 HA3 -0.07 0.07 0.17 -0.51 4.01 3.66 1lvlA1 TRP 117 H 0.23 0.10 0.15 -0.55 7.97 7.90 1lvlA1 TRP 117 HA -0.05 0.05 0.70 -0.75 4.62 4.56 1lvlA1 TRP 117 HB2 -0.00 0.01 0.11 -0.04 3.23 3.30 1lvlA1 TRP 117 HB3 -0.00 0.07 -0.06 -0.04 3.23 3.20 1lvlA1 TRP 117 HD1 -0.08 0.02 0.04 -0.04 7.22 7.16 1lvlA1 TRP 117 HE1 -0.06 -0.03 0.00 -0.04 10.20 10.08 1lvlA1 TRP 117 HE3 -0.01 -0.00 0.05 -0.04 7.59 7.59 1lvlA1 TRP 117 HZ2 -0.04 -0.04 -0.10 -0.04 7.44 7.22 1lvlA1 TRP 117 HZ3 -0.01 0.05 0.00 -0.04 7.13 7.13 1lvlA1 TRP 117 HH2 -0.02 0.04 -0.10 -0.04 7.19 7.07 1lvlA1 ALA 118 H 0.14 0.13 0.14 -0.55 8.40 8.26 1lvlA1 ALA 118 HA 0.06 0.34 0.77 -0.75 4.34 4.76 1lvlA1 ALA 118 HB3 -0.01 -0.00 -0.11 -0.04 1.41 1.24 1lvlA1 LYS 119 H 0.09 0.71 0.31 -0.55 8.42 8.98 1lvlA1 LYS 119 HA 0.20 -0.08 0.85 -0.75 4.32 4.53 1lvlA1 LYS 119 HB2 0.08 0.05 0.18 -0.04 1.87 2.14 1lvlA1 LYS 119 HB3 0.09 0.03 0.10 -0.04 1.79 1.97 1lvlA1 LYS 119 HG2 0.08 0.04 0.02 -0.04 1.46 1.56 1lvlA1 LYS 119 HG3 0.13 -0.01 -0.00 -0.04 1.46 1.53 1lvlA1 LYS 119 HD2 0.13 -0.07 -0.16 -0.04 1.69 1.55 1lvlA1 LYS 119 HD3 0.09 0.03 0.01 -0.04 1.68 1.77 1lvlA1 LYS 119 HE2 0.13 -0.03 -0.03 -0.04 2.99 3.03 1lvlA1 LYS 119 HE3 0.08 0.03 -0.03 -0.04 2.99 3.03 1lvlA1 VAL 120 H 0.21 -0.08 0.10 -0.55 8.24 7.92 1lvlA1 VAL 120 HA 0.09 0.11 0.54 -0.75 4.13 4.12 1lvlA1 VAL 120 HB 0.12 0.03 -0.17 -0.04 2.12 2.05 1lvlA1 VAL 120 HG13 0.08 0.02 -0.12 -0.04 0.97 0.91 1lvlA1 VAL 120 HG23 0.29 -0.00 -0.13 -0.04 0.95 1.06 1lvlA1 LEU 121 H 0.05 0.45 0.41 -0.55 8.37 8.73 1lvlA1 LEU 121 HA 0.03 0.18 0.93 -0.75 4.35 4.74 1lvlA1 LEU 121 HB2 0.03 -0.00 -0.16 -0.04 1.64 1.46 1lvlA1 LEU 121 HB3 0.02 0.00 -0.01 -0.04 1.64 1.62 1lvlA1 LEU 121 HG 0.04 -0.08 -0.21 -0.04 1.64 1.34 1lvlA1 LEU 121 HD13 0.02 0.00 -0.17 -0.04 0.93 0.74 1lvlA1 LEU 121 HD23 0.03 0.02 -0.17 -0.04 0.89 0.73 1lvlA1 ASP 122 H 0.04 0.45 0.38 -0.55 8.40 8.73 1lvlA1 ASP 122 HA 0.02 0.14 0.29 -0.75 4.63 4.32 1lvlA1 ASP 122 HB2 0.01 -0.04 0.08 -0.04 2.71 2.73 1lvlA1 ASP 122 HB3 0.01 0.25 0.09 -0.04 2.70 3.02 1lvlA1 GLY 123 H 0.01 0.21 0.04 -0.55 8.43 8.15 1lvlA1 GLY 123 HA2 0.02 0.09 0.45 -0.51 4.01 4.06 1lvlA1 GLY 123 HA3 0.01 0.03 0.35 -0.51 4.01 3.88 1lvlA1 LYS 124 H 0.02 0.49 0.01 -0.55 8.42 8.39 1lvlA1 LYS 124 HA 0.01 0.13 0.24 -0.75 4.32 3.95 1lvlA1 LYS 124 HB2 0.01 -0.10 -0.37 -0.04 1.87 1.37 1lvlA1 LYS 124 HB3 0.01 -0.05 -0.08 -0.04 1.79 1.63 1lvlA1 LYS 124 HG2 -0.01 0.08 0.19 -0.04 1.46 1.68 1lvlA1 LYS 124 HG3 -0.01 0.12 0.25 -0.04 1.46 1.78 1lvlA1 LYS 124 HD2 -0.01 0.00 0.09 -0.04 1.69 1.73 1lvlA1 LYS 124 HD3 -0.00 0.03 0.05 -0.04 1.68 1.71 1lvlA1 LYS 124 HE2 0.00 -0.06 -0.06 -0.04 2.99 2.83 1lvlA1 LYS 124 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1lvlA1 GLN 125 H 0.02 0.16 0.14 -0.55 8.47 8.24 1lvlA1 GLN 125 HA 0.02 0.50 1.42 -0.75 4.36 5.55 1lvlA1 GLN 125 HB2 0.02 -0.11 -0.09 -0.04 2.15 1.94 1lvlA1 GLN 125 HB3 0.02 -0.02 0.00 -0.04 2.02 1.99 1lvlA1 GLN 125 HG2 0.01 0.07 -0.11 -0.04 2.40 2.33 1lvlA1 GLN 125 HG3 0.01 -0.03 -0.14 -0.04 2.39 2.19 1lvlA1 GLN 125 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 1lvlA1 GLN 125 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.58 1lvlA1 VAL 126 H 0.03 0.49 0.42 -0.55 8.24 8.62 1lvlA1 VAL 126 HA 0.05 0.04 0.83 -0.75 4.13 4.30 1lvlA1 VAL 126 HB 0.03 0.11 -0.14 -0.04 2.12 2.08 1lvlA1 VAL 126 HG13 0.02 -0.01 -0.37 -0.04 0.97 0.57 1lvlA1 VAL 126 HG23 0.05 0.00 -0.32 -0.04 0.95 0.64 1lvlA1 GLU 127 H 0.05 0.61 0.27 -0.55 8.60 8.99 1lvlA1 GLU 127 HA 0.03 0.33 0.92 -0.75 4.29 4.82 1lvlA1 GLU 127 HB2 0.03 0.03 -0.11 -0.04 2.09 2.00 1lvlA1 GLU 127 HB3 0.05 -0.02 0.10 -0.04 1.99 2.08 1lvlA1 GLU 127 HG2 0.05 -0.12 -0.28 -0.04 2.34 1.94 1lvlA1 GLU 127 HG3 0.03 0.04 -0.38 -0.04 2.34 1.99 1lvlA1 VAL 128 H 0.03 0.84 0.02 -0.55 8.24 8.58 1lvlA1 VAL 128 HA 0.04 0.29 0.84 -0.75 4.13 4.55 1lvlA1 VAL 128 HB 0.01 0.05 0.03 -0.04 2.12 2.17 1lvlA1 VAL 128 HG13 -0.02 0.01 -0.29 -0.04 0.97 0.63 1lvlA1 VAL 128 HG23 0.00 -0.03 -0.32 -0.04 0.95 0.56 1lvlA1 ASP 129 H 0.07 0.23 0.07 -0.55 8.40 8.22 1lvlA1 ASP 129 HA 0.06 0.01 0.29 -0.75 4.63 4.23 1lvlA1 ASP 129 HB2 0.04 -0.06 -0.26 -0.04 2.71 2.39 1lvlA1 ASP 129 HB3 0.03 0.09 0.01 -0.04 2.70 2.79 1lvlA1 GLY 130 H 0.03 0.03 -0.71 -0.55 8.43 7.24 1lvlA1 GLY 130 HA2 0.02 -0.04 0.25 -0.51 4.01 3.74 1lvlA1 GLY 130 HA3 0.02 0.22 0.88 -0.51 4.01 4.62 1lvlA1 GLN 131 H 0.02 0.24 -0.11 -0.55 8.47 8.07 1lvlA1 GLN 131 HA 0.01 0.07 0.23 -0.75 4.36 3.91 1lvlA1 GLN 131 HB2 0.01 0.25 0.00 -0.04 2.15 2.37 1lvlA1 GLN 131 HB3 0.01 -0.05 -0.04 -0.04 2.02 1.90 1lvlA1 GLN 131 HG2 0.01 -0.07 -0.03 -0.04 2.40 2.27 1lvlA1 GLN 131 HG3 0.00 0.00 -0.01 -0.04 2.39 2.34 1lvlA1 GLN 131 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.82 1lvlA1 GLN 131 HE22 0.00 -0.06 -0.05 -0.04 7.69 7.55 1lvlA1 ARG 132 H 0.01 0.12 0.17 -0.55 8.46 8.22 1lvlA1 ARG 132 HA 0.02 0.21 0.83 -0.75 4.34 4.64 1lvlA1 ARG 132 HB2 0.01 -0.05 0.05 -0.04 1.90 1.88 1lvlA1 ARG 132 HB3 0.01 -0.03 0.07 -0.04 1.80 1.82 1lvlA1 ARG 132 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 1lvlA1 ARG 132 HG3 0.02 0.02 0.03 -0.04 1.67 1.70 1lvlA1 ARG 132 HD2 0.01 0.01 0.02 -0.04 3.22 3.23 1lvlA1 ARG 132 HD3 0.01 0.02 0.09 -0.04 3.22 3.30 1lvlA1 ILE 133 H 0.02 0.40 0.31 -0.55 8.25 8.42 1lvlA1 ILE 133 HA 0.01 0.21 0.73 -0.75 4.18 4.38 1lvlA1 ILE 133 HB 0.01 -0.09 -0.05 -0.04 1.89 1.72 1lvlA1 ILE 133 HG12 0.01 0.05 -0.08 -0.04 1.49 1.43 1lvlA1 ILE 133 HG13 0.01 0.04 -0.67 -0.04 1.21 0.54 1lvlA1 ILE 133 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 1lvlA1 ILE 133 HD13 0.00 -0.02 -0.17 -0.04 0.88 0.64 1lvlA1 GLN 134 H 0.01 0.49 0.28 -0.55 8.47 8.70 1lvlA1 GLN 134 HA 0.02 0.39 1.13 -0.75 4.36 5.14 1lvlA1 GLN 134 HB2 0.01 -0.01 0.01 -0.04 2.15 2.11 1lvlA1 GLN 134 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1lvlA1 GLN 134 HG2 0.01 -0.05 -0.22 -0.04 2.40 2.10 1lvlA1 GLN 134 HG3 0.01 0.05 -0.05 -0.04 2.39 2.36 1lvlA1 GLN 134 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.88 1lvlA1 GLN 134 HE22 0.01 0.05 -0.03 -0.04 7.69 7.68 1lvlA1 CYS 135 H 0.01 0.42 0.29 -0.55 8.50 8.67 1lvlA1 CYS 135 HA 0.02 0.18 0.51 -0.75 4.58 4.53 1lvlA1 CYS 135 HB2 0.04 0.15 -0.24 -0.04 2.97 2.88 1lvlA1 CYS 135 HB3 0.03 0.01 -0.66 -0.04 2.97 2.31 1lvlA1 GLU 136 H 0.02 0.52 0.26 -0.55 8.60 8.85 1lvlA1 GLU 136 HA -0.08 0.11 0.94 -0.75 4.29 4.50 1lvlA1 GLU 136 HB2 -0.00 0.03 0.22 -0.04 2.09 2.29 1lvlA1 GLU 136 HB3 -0.18 -0.03 0.12 -0.04 1.99 1.86 1lvlA1 GLU 136 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1lvlA1 GLU 136 HG3 0.01 0.10 0.17 -0.04 2.34 2.57 1lvlA1 HIS 137 H 0.10 0.55 0.30 -0.55 8.41 8.81 1lvlA1 HIS 137 HA 0.21 0.37 1.02 -0.75 4.63 5.47 1lvlA1 HIS 137 HB2 0.02 -0.10 0.05 -0.04 3.26 3.19 1lvlA1 HIS 137 HB3 0.34 0.05 -0.03 -0.04 3.20 3.52 1lvlA1 HIS 137 HD2 0.00 -0.04 -0.08 -0.04 6.97 6.80 1lvlA1 HIS 137 HE1 0.13 -0.01 -0.03 -0.04 7.75 7.78 1lvlA1 LEU 138 H 0.28 0.73 0.37 -0.55 8.37 9.21 1lvlA1 LEU 138 HA 0.13 0.18 0.79 -0.75 4.35 4.69 1lvlA1 LEU 138 HB2 0.08 0.02 -0.14 -0.04 1.64 1.55 1lvlA1 LEU 138 HB3 0.10 -0.02 0.11 -0.04 1.64 1.79 1lvlA1 LEU 138 HG 0.09 -0.05 -0.22 -0.04 1.64 1.42 1lvlA1 LEU 138 HD13 0.06 0.01 -0.17 -0.04 0.93 0.79 1lvlA1 LEU 138 HD23 0.06 -0.03 -0.10 -0.04 0.89 0.78 1lvlA1 LEU 139 H 0.12 0.62 0.37 -0.55 8.37 8.93 1lvlA1 LEU 139 HA 0.29 0.24 0.93 -0.75 4.35 5.05 1lvlA1 LEU 139 HB2 0.06 0.07 -0.10 -0.04 1.64 1.63 1lvlA1 LEU 139 HB3 0.04 -0.15 0.10 -0.04 1.64 1.60 1lvlA1 LEU 139 HG -0.05 0.05 -0.13 -0.04 1.64 1.47 1lvlA1 LEU 139 HD13 -0.02 -0.03 -0.19 -0.04 0.93 0.64 1lvlA1 LEU 139 HD23 0.13 0.01 -0.24 -0.04 0.89 0.74 1lvlA1 LEU 140 H 0.11 0.93 0.46 -0.55 8.37 9.32 1lvlA1 LEU 140 HA 0.03 0.05 0.92 -0.75 4.35 4.60 1lvlA1 LEU 140 HB2 0.08 0.03 0.18 -0.04 1.64 1.89 1lvlA1 LEU 140 HB3 0.09 -0.08 0.10 -0.04 1.64 1.71 1lvlA1 LEU 140 HG 0.09 -0.02 -0.24 -0.04 1.64 1.43 1lvlA1 LEU 140 HD13 0.08 0.03 -0.09 -0.04 0.93 0.91 1lvlA1 LEU 140 HD23 0.17 -0.00 -0.05 -0.04 0.89 0.97 1lvlA1 ALA 141 H -0.03 0.58 0.26 -0.55 8.40 8.66 1lvlA1 ALA 141 HA -0.00 0.08 0.66 -0.75 4.34 4.33 1lvlA1 ALA 141 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 1lvlA1 THR 142 H 0.00 0.19 0.10 -0.55 8.28 8.03 1lvlA1 THR 142 HA -0.06 0.04 0.52 -0.75 4.39 4.14 1lvlA1 THR 142 HB 0.09 0.17 0.03 -0.04 4.32 4.57 1lvlA1 THR 142 HG23 -0.52 -0.01 0.01 -0.04 1.22 0.66 1lvlA1 GLY 143 H 0.02 0.02 -0.07 -0.55 8.43 7.86 1lvlA1 GLY 143 HA2 0.01 -0.15 0.28 -0.51 4.01 3.64 1lvlA1 GLY 143 HA3 0.02 0.12 0.44 -0.51 4.01 4.07 1lvlA1 SER 144 H 0.03 0.37 0.32 -0.55 8.46 8.64 1lvlA1 SER 144 HA 0.03 0.25 0.77 -0.75 4.49 4.78 1lvlA1 SER 144 HB2 0.02 -0.07 -0.39 -0.04 3.95 3.46 1lvlA1 SER 144 HB3 0.02 -0.12 -0.12 -0.04 3.93 3.67 1lvlA1 SER 145 H 0.02 0.75 0.31 -0.55 8.46 8.99 1lvlA1 SER 145 HA 0.01 0.11 0.81 -0.75 4.49 4.67 1lvlA1 SER 145 HB2 0.02 -0.01 -0.15 -0.04 3.95 3.76 1lvlA1 SER 145 HB3 0.01 0.07 -0.02 -0.04 3.93 3.94 1lvlA1 SER 146 H -0.00 0.13 0.18 -0.55 8.46 8.22 1lvlA1 SER 146 HA -0.02 0.18 0.90 -0.75 4.49 4.81 1lvlA1 SER 146 HB2 -0.02 0.13 -0.00 -0.04 3.95 4.01 1lvlA1 SER 146 HB3 -0.02 -0.07 0.14 -0.04 3.93 3.94 1lvlA1 VAL 147 H -0.02 0.37 0.10 -0.55 8.24 8.14 1lvlA1 VAL 147 HA -0.01 0.02 0.41 -0.75 4.13 3.80 1lvlA1 VAL 147 HB -0.02 -0.08 -0.14 -0.04 2.12 1.85 1lvlA1 VAL 147 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.73 1lvlA1 VAL 147 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.71 1lvlA1 GLU 148 H -0.01 0.12 0.19 -0.55 8.60 8.35 1lvlA1 GLU 148 HA -0.02 0.11 0.74 -0.75 4.29 4.37 1lvlA1 GLU 148 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.14 1lvlA1 GLU 148 HB3 -0.01 0.03 -0.05 -0.04 1.99 1.91 1lvlA1 GLU 148 HG2 -0.02 0.13 0.15 -0.04 2.34 2.57 1lvlA1 GLU 148 HG3 -0.02 -0.04 0.08 -0.04 2.34 2.32 1lvlA1 LEU 149 H -0.02 0.24 0.12 -0.55 8.37 8.16 1lvlA1 LEU 149 HA -0.01 0.16 0.71 -0.75 4.35 4.45 1lvlA1 LEU 149 HB2 -0.01 0.14 0.10 -0.04 1.64 1.83 1lvlA1 LEU 149 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.51 1lvlA1 LEU 149 HG -0.02 -0.05 -0.04 -0.04 1.64 1.50 1lvlA1 LEU 149 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 1lvlA1 LEU 149 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1lvlA1 PRO 150 HA -0.00 0.09 0.35 -0.51 4.44 4.36 1lvlA1 PRO 150 HB2 -0.00 -0.00 0.11 -0.04 2.28 2.34 1lvlA1 PRO 150 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 1lvlA1 PRO 150 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 1lvlA1 PRO 150 HG3 -0.01 0.05 0.02 -0.04 2.03 2.05 1lvlA1 PRO 150 HD2 -0.00 0.08 0.18 -0.04 3.68 3.90 1lvlA1 PRO 150 HD3 -0.01 0.23 0.24 -0.04 3.65 4.07 1lvlA1 MET 151 H 0.00 0.11 -0.10 -0.55 8.47 7.94 1lvlA1 MET 151 HA 0.01 0.13 0.46 -0.75 4.52 4.36 1lvlA1 MET 151 HB2 0.01 -0.05 0.11 -0.04 2.15 2.17 1lvlA1 MET 151 HB3 0.02 0.05 0.09 -0.04 2.03 2.15 1lvlA1 MET 151 HG2 0.01 -0.06 0.03 -0.04 2.63 2.56 1lvlA1 MET 151 HG3 0.01 0.07 0.10 -0.04 2.56 2.70 1lvlA1 MET 151 HE3 0.01 -0.02 0.07 -0.04 2.10 2.12 1lvlA1 LEU 152 H 0.00 0.31 -1.02 -0.55 8.37 7.13 1lvlA1 LEU 152 HA 0.03 0.21 0.83 -0.75 4.35 4.67 1lvlA1 LEU 152 HB2 0.01 -0.07 -0.47 -0.04 1.64 1.08 1lvlA1 LEU 152 HB3 -0.01 -0.12 0.01 -0.04 1.64 1.48 1lvlA1 LEU 152 HG -0.04 0.03 -0.13 -0.04 1.64 1.45 1lvlA1 LEU 152 HD13 0.06 0.01 -0.10 -0.04 0.93 0.87 1lvlA1 LEU 152 HD23 -0.05 -0.04 -0.18 -0.04 0.89 0.58 1lvlA1 PRO 153 HA -0.00 -0.06 0.58 -0.51 4.44 4.45 1lvlA1 PRO 153 HB2 0.00 0.10 0.07 -0.04 2.28 2.41 1lvlA1 PRO 153 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 1lvlA1 PRO 153 HG2 0.02 0.06 0.01 -0.04 2.03 2.08 1lvlA1 PRO 153 HG3 0.01 -0.01 0.04 -0.04 2.03 2.03 1lvlA1 PRO 153 HD2 0.03 0.09 0.13 -0.04 3.68 3.90 1lvlA1 PRO 153 HD3 0.01 0.17 -0.14 -0.04 3.65 3.66 1lvlA1 LEU 154 H -0.01 -0.01 0.16 -0.55 8.37 7.96 1lvlA1 LEU 154 HA -0.02 0.10 0.41 -0.75 4.35 4.09 1lvlA1 LEU 154 HB2 -0.01 -0.07 0.11 -0.04 1.64 1.63 1lvlA1 LEU 154 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.55 1lvlA1 LEU 154 HG -0.03 0.04 -0.37 -0.04 1.64 1.25 1lvlA1 LEU 154 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 1lvlA1 LEU 154 HD23 -0.02 -0.04 -0.06 -0.04 0.89 0.74 1lvlA1 GLY 155 H -0.01 0.67 0.12 -0.55 8.43 8.66 1lvlA1 GLY 155 HA2 0.00 -0.13 0.41 -0.51 4.01 3.78 1lvlA1 GLY 155 HA3 0.01 0.17 0.74 -0.51 4.01 4.41 1lvlA1 GLY 156 H 0.01 0.06 0.16 -0.55 8.43 8.11 1lvlA1 GLY 156 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1lvlA1 GLY 156 HA3 0.02 0.10 0.43 -0.51 4.01 4.06 1lvlA1 PRO 157 HA 0.00 0.03 0.47 -0.51 4.44 4.43 1lvlA1 PRO 157 HB2 0.16 0.08 -0.01 -0.04 2.28 2.47 1lvlA1 PRO 157 HB3 0.18 -0.02 -0.10 -0.04 2.02 2.04 1lvlA1 PRO 157 HG2 0.10 0.02 0.07 -0.04 2.03 2.18 1lvlA1 PRO 157 HG3 0.07 0.12 0.10 -0.04 2.03 2.28 1lvlA1 PRO 157 HD2 0.04 0.09 0.25 -0.04 3.68 4.02 1lvlA1 PRO 157 HD3 0.03 0.09 0.10 -0.04 3.65 3.83 1lvlA1 VAL 158 H -0.00 0.47 -0.59 -0.55 8.24 7.56 1lvlA1 VAL 158 HA -0.13 0.11 0.85 -0.75 4.13 4.20 1lvlA1 VAL 158 HB -0.02 0.03 0.15 -0.04 2.12 2.24 1lvlA1 VAL 158 HG13 -0.07 -0.02 -0.17 -0.04 0.97 0.67 1lvlA1 VAL 158 HG23 -0.10 -0.02 -0.17 -0.04 0.95 0.63 1lvlA1 ILE 159 H -0.09 0.47 0.25 -0.55 8.25 8.33 1lvlA1 ILE 159 HA -0.03 0.07 0.71 -0.75 4.18 4.18 1lvlA1 ILE 159 HB -0.03 -0.14 0.10 -0.04 1.89 1.77 1lvlA1 ILE 159 HG12 -0.10 0.20 0.07 -0.04 1.49 1.61 1lvlA1 ILE 159 HG13 -0.09 -0.09 -0.16 -0.04 1.21 0.83 1lvlA1 ILE 159 HG23 -0.03 0.02 -0.19 -0.04 0.93 0.69 1lvlA1 ILE 159 HD13 -0.11 0.00 -0.18 -0.04 0.88 0.56 1lvlA1 SER 160 H -0.03 0.04 0.13 -0.55 8.46 8.06 1lvlA1 SER 160 HA -0.04 0.30 0.82 -0.75 4.49 4.82 1lvlA1 SER 160 HB2 -0.02 -0.08 0.22 -0.04 3.95 4.03 1lvlA1 SER 160 HB3 -0.03 0.12 0.03 -0.04 3.93 4.01 1lvlA1 SER 161 H -0.02 0.17 0.15 -0.55 8.46 8.21 1lvlA1 SER 161 HA -0.01 0.11 0.26 -0.75 4.49 4.10 1lvlA1 SER 161 HB2 0.00 0.16 0.03 -0.04 3.95 4.10 1lvlA1 SER 161 HB3 -0.01 0.01 0.10 -0.04 3.93 3.98 1lvlA1 THR 162 H 0.00 0.04 -0.06 -0.55 8.28 7.71 1lvlA1 THR 162 HA 0.02 0.11 0.32 -0.75 4.39 4.08 1lvlA1 THR 162 HB 0.00 -0.07 0.05 -0.04 4.32 4.26 1lvlA1 THR 162 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 1lvlA1 GLU 163 H 0.00 0.00 -0.22 -0.55 8.60 7.84 1lvlA1 GLU 163 HA 0.02 0.19 0.53 -0.75 4.29 4.28 1lvlA1 GLU 163 HB2 -0.01 -0.07 0.11 -0.04 2.09 2.08 1lvlA1 GLU 163 HB3 0.00 0.10 0.03 -0.04 1.99 2.08 1lvlA1 GLU 163 HG2 -0.00 0.08 0.06 -0.04 2.34 2.44 1lvlA1 GLU 163 HG3 0.01 0.07 0.01 -0.04 2.34 2.38 1lvlA1 ALA 164 H 0.01 0.39 -0.08 -0.55 8.40 8.16 1lvlA1 ALA 164 HA 0.04 0.05 0.41 -0.75 4.34 4.09 1lvlA1 ALA 164 HB3 0.04 -0.01 0.01 -0.04 1.41 1.42 1lvlA1 LEU 165 H 0.05 0.46 -0.17 -0.55 8.37 8.16 1lvlA1 LEU 165 HA 0.08 0.06 0.39 -0.75 4.35 4.13 1lvlA1 LEU 165 HB2 0.03 0.12 0.03 -0.04 1.64 1.78 1lvlA1 LEU 165 HB3 0.03 -0.02 0.07 -0.04 1.64 1.68 1lvlA1 LEU 165 HG 0.05 0.09 -0.11 -0.04 1.64 1.63 1lvlA1 LEU 165 HD13 0.03 -0.05 -0.27 -0.04 0.93 0.60 1lvlA1 LEU 165 HD23 0.06 0.01 -0.23 -0.04 0.89 0.69 1lvlA1 ALA 166 H 0.08 0.33 -1.01 -0.55 8.40 7.25 1lvlA1 ALA 166 HA 0.04 0.09 0.68 -0.75 4.34 4.40 1lvlA1 ALA 166 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.34 1lvlA1 PRO 167 HA 0.05 0.02 0.74 -0.51 4.44 4.75 1lvlA1 PRO 167 HB2 0.07 0.04 -0.07 -0.04 2.28 2.28 1lvlA1 PRO 167 HB3 0.15 0.06 0.16 -0.04 2.02 2.35 1lvlA1 PRO 167 HG2 0.03 -0.06 -0.07 -0.04 2.03 1.90 1lvlA1 PRO 167 HG3 0.03 0.04 -0.01 -0.04 2.03 2.05 1lvlA1 PRO 167 HD2 0.05 0.08 -0.02 -0.04 3.68 3.75 1lvlA1 PRO 167 HD3 0.13 0.37 0.14 -0.04 3.65 4.26 1lvlA1 LYS 168 H 0.03 0.11 0.25 -0.55 8.42 8.26 1lvlA1 LYS 168 HA 0.02 0.18 0.82 -0.75 4.32 4.58 1lvlA1 LYS 168 HB2 0.02 -0.03 0.12 -0.04 1.87 1.94 1lvlA1 LYS 168 HB3 0.02 0.05 0.07 -0.04 1.79 1.89 1lvlA1 LYS 168 HG2 0.02 0.04 0.07 -0.04 1.46 1.56 1lvlA1 LYS 168 HG3 0.02 0.01 -0.02 -0.04 1.46 1.42 1lvlA1 LYS 168 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1lvlA1 LYS 168 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 1lvlA1 LYS 168 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1lvlA1 LYS 168 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 1lvlA1 ALA 169 H 0.04 0.18 0.22 -0.55 8.40 8.29 1lvlA1 ALA 169 HA 0.02 0.08 0.47 -0.75 4.34 4.15 1lvlA1 ALA 169 HB3 0.02 0.03 0.02 -0.04 1.41 1.45 1lvlA1 LEU 170 H 0.03 0.18 0.13 -0.55 8.37 8.16 1lvlA1 LEU 170 HA 0.15 0.19 0.93 -0.75 4.35 4.87 1lvlA1 LEU 170 HB2 0.03 0.03 0.01 -0.04 1.64 1.67 1lvlA1 LEU 170 HB3 0.11 0.12 0.01 -0.04 1.64 1.84 1lvlA1 LEU 170 HG -0.03 -0.19 -0.14 -0.04 1.64 1.24 1lvlA1 LEU 170 HD13 -0.09 0.02 -0.11 -0.04 0.93 0.71 1lvlA1 LEU 170 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.69 1lvlA1 PRO 171 HA 0.04 0.05 0.45 -0.51 4.44 4.48 1lvlA1 PRO 171 HB2 0.00 0.02 -0.35 -0.04 2.28 1.91 1lvlA1 PRO 171 HB3 -0.02 0.03 -0.02 -0.04 2.02 1.97 1lvlA1 PRO 171 HG2 0.10 0.08 -0.09 -0.04 2.03 2.08 1lvlA1 PRO 171 HG3 -0.17 0.00 -0.04 -0.04 2.03 1.78 1lvlA1 PRO 171 HD2 0.37 0.12 0.19 -0.04 3.68 4.32 1lvlA1 PRO 171 HD3 0.12 0.15 0.12 -0.04 3.65 3.99 1lvlA1 GLN 172 H 0.06 0.07 0.13 -0.55 8.47 8.18 1lvlA1 GLN 172 HA 0.07 0.21 0.83 -0.75 4.36 4.72 1lvlA1 GLN 172 HB2 0.06 -0.07 0.19 -0.04 2.15 2.29 1lvlA1 GLN 172 HB3 0.07 0.01 0.02 -0.04 2.02 2.08 1lvlA1 GLN 172 HG2 0.05 0.08 0.09 -0.04 2.40 2.58 1lvlA1 GLN 172 HG3 0.04 -0.00 0.04 -0.04 2.39 2.43 1lvlA1 GLN 172 HE21 0.03 -0.03 0.02 -0.04 6.97 6.95 1lvlA1 GLN 172 HE22 0.03 0.02 0.03 -0.04 7.69 7.72 1lvlA1 HIS 173 H 0.12 0.12 0.09 -0.55 8.41 8.19 1lvlA1 HIS 173 HA 0.03 0.27 0.72 -0.75 4.63 4.89 1lvlA1 HIS 173 HB2 0.03 0.04 -0.03 -0.04 3.26 3.27 1lvlA1 HIS 173 HB3 0.03 -0.12 0.16 -0.04 3.20 3.23 1lvlA1 HIS 173 HD2 0.03 0.02 -0.18 -0.04 6.97 6.79 1lvlA1 HIS 173 HE1 0.03 -0.13 -0.25 -0.04 7.75 7.36 1lvlA1 LEU 174 H -0.19 0.76 0.18 -0.55 8.37 8.57 1lvlA1 LEU 174 HA -0.17 0.18 0.89 -0.75 4.35 4.51 1lvlA1 LEU 174 HB2 -0.17 -0.02 -0.07 -0.04 1.64 1.33 1lvlA1 LEU 174 HB3 -0.14 0.14 0.07 -0.04 1.64 1.67 1lvlA1 LEU 174 HG -0.21 -0.02 -0.48 -0.04 1.64 0.89 1lvlA1 LEU 174 HD13 -0.26 -0.01 -0.27 -0.04 0.93 0.35 1lvlA1 LEU 174 HD23 -0.48 -0.01 -0.15 -0.04 0.89 0.21 1lvlA1 VAL 175 H -0.20 0.61 0.34 -0.55 8.24 8.44 1lvlA1 VAL 175 HA -0.20 0.20 0.99 -0.75 4.13 4.37 1lvlA1 VAL 175 HB -0.12 -0.03 0.07 -0.04 2.12 2.00 1lvlA1 VAL 175 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.68 1lvlA1 VAL 175 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.71 1lvlA1 VAL 176 H -0.06 0.42 0.22 -0.55 8.24 8.27 1lvlA1 VAL 176 HA -0.09 0.18 1.01 -0.75 4.13 4.48 1lvlA1 VAL 176 HB -0.04 -0.01 0.19 -0.04 2.12 2.22 1lvlA1 VAL 176 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.75 1lvlA1 VAL 176 HG23 -0.08 0.02 -0.22 -0.04 0.95 0.62 1lvlA1 VAL 177 H -0.06 0.58 0.24 -0.55 8.24 8.45 1lvlA1 VAL 177 HA -0.01 0.13 0.54 -0.75 4.13 4.03 1lvlA1 VAL 177 HB -0.05 -0.10 0.23 -0.04 2.12 2.16 1lvlA1 VAL 177 HG13 -0.02 0.00 -0.02 -0.04 0.97 0.89 1lvlA1 VAL 177 HG23 -0.06 0.02 -0.14 -0.04 0.95 0.73 1lvlA1 GLY 178 H -0.00 0.71 0.28 -0.55 8.43 8.88 1lvlA1 GLY 178 HA2 -0.00 -0.09 0.38 -0.51 4.01 3.79 1lvlA1 GLY 178 HA3 -0.02 0.22 0.77 -0.51 4.01 4.47 1lvlA1 GLY 179 H 0.01 0.15 0.01 -0.55 8.43 8.04 1lvlA1 GLY 179 HA2 0.02 0.26 0.91 -0.51 4.01 4.68 1lvlA1 GLY 179 HA3 0.02 0.04 0.32 -0.51 4.01 3.88 1lvlA1 GLY 180 H 0.00 0.16 -0.17 -0.55 8.43 7.88 1lvlA1 GLY 180 HA2 0.06 0.17 0.70 -0.51 4.01 4.43 1lvlA1 GLY 180 HA3 0.01 0.08 0.32 -0.51 4.01 3.91 1lvlA1 TYR 181 H 0.25 0.20 0.12 -0.55 8.29 8.31 1lvlA1 TYR 181 HA 0.08 0.09 0.02 -0.75 4.56 4.00 1lvlA1 TYR 181 HB2 0.11 -0.01 0.07 -0.04 3.06 3.19 1lvlA1 TYR 181 HB3 0.11 0.05 0.11 -0.04 2.98 3.21 1lvlA1 TYR 181 HD2 0.10 -0.01 -0.05 -0.04 7.15 7.14 1lvlA1 TYR 181 HE2 0.07 0.02 0.01 -0.04 6.85 6.92 1lvlA1 ILE 182 H -0.43 0.07 -0.10 -0.55 8.25 7.23 1lvlA1 ILE 182 HA -0.04 0.09 0.38 -0.75 4.18 3.86 1lvlA1 ILE 182 HB -0.22 -0.04 0.06 -0.04 1.89 1.64 1lvlA1 ILE 182 HG12 -0.18 0.04 0.01 -0.04 1.49 1.31 1lvlA1 ILE 182 HG13 -0.19 0.03 0.02 -0.04 1.21 1.03 1lvlA1 ILE 182 HG23 -0.06 0.03 -0.16 -0.04 0.93 0.70 1lvlA1 ILE 182 HD13 -0.95 -0.02 0.01 -0.04 0.88 -0.11 1lvlA1 GLY 183 H -0.04 0.02 -0.23 -0.55 8.43 7.63 1lvlA1 GLY 183 HA2 -0.01 0.08 0.23 -0.51 4.01 3.79 1lvlA1 GLY 183 HA3 -0.01 0.27 0.26 -0.51 4.01 4.03 1lvlA1 LEU 184 H 0.05 0.45 -0.14 -0.55 8.37 8.18 1lvlA1 LEU 184 HA 0.05 0.09 0.35 -0.75 4.35 4.09 1lvlA1 LEU 184 HB2 0.10 -0.02 -0.03 -0.04 1.64 1.66 1lvlA1 LEU 184 HB3 0.07 0.02 -0.07 -0.04 1.64 1.62 1lvlA1 LEU 184 HG 0.05 -0.08 -0.10 -0.04 1.64 1.47 1lvlA1 LEU 184 HD13 0.07 -0.02 -0.15 -0.04 0.93 0.79 1lvlA1 LEU 184 HD23 0.04 0.02 -0.07 -0.04 0.89 0.84 1lvlA1 GLU 185 H 0.13 0.67 -0.05 -0.55 8.60 8.81 1lvlA1 GLU 185 HA 0.12 0.03 0.15 -0.75 4.29 3.83 1lvlA1 GLU 185 HB2 0.16 0.02 0.11 -0.04 2.09 2.34 1lvlA1 GLU 185 HB3 0.15 0.00 -0.04 -0.04 1.99 2.06 1lvlA1 GLU 185 HG2 0.21 0.06 -0.37 -0.04 2.34 2.20 1lvlA1 GLU 185 HG3 0.23 0.10 0.02 -0.04 2.34 2.65 1lvlA1 LEU 186 H 0.08 0.41 -0.39 -0.55 8.37 7.93 1lvlA1 LEU 186 HA 0.15 0.04 0.36 -0.75 4.35 4.15 1lvlA1 LEU 186 HB2 0.06 0.27 0.12 -0.04 1.64 2.04 1lvlA1 LEU 186 HB3 0.10 0.00 -0.08 -0.04 1.64 1.62 1lvlA1 LEU 186 HG 0.09 -0.10 -0.08 -0.04 1.64 1.51 1lvlA1 LEU 186 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1lvlA1 LEU 186 HD23 0.17 0.01 -0.12 -0.04 0.89 0.91 1lvlA1 GLY 187 H 0.07 0.70 -0.02 -0.55 8.43 8.63 1lvlA1 GLY 187 HA2 0.08 0.01 0.32 -0.51 4.01 3.91 1lvlA1 GLY 187 HA3 0.04 0.02 0.29 -0.51 4.01 3.85 1lvlA1 ILE 188 H 0.06 0.59 -0.05 -0.55 8.25 8.29 1lvlA1 ILE 188 HA 0.01 0.05 0.35 -0.75 4.18 3.83 1lvlA1 ILE 188 HB 0.05 0.05 0.09 -0.04 1.89 2.04 1lvlA1 ILE 188 HG12 0.02 0.05 0.00 -0.04 1.49 1.52 1lvlA1 ILE 188 HG13 0.04 0.10 0.05 -0.04 1.21 1.36 1lvlA1 ILE 188 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.83 1lvlA1 ILE 188 HD13 0.04 -0.04 -0.03 -0.04 0.88 0.81 1lvlA1 ALA 189 H 0.06 0.45 -0.19 -0.55 8.40 8.17 1lvlA1 ALA 189 HA -0.02 -0.04 0.26 -0.75 4.34 3.79 1lvlA1 ALA 189 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1lvlA1 TYR 190 H 0.19 0.49 -0.31 -0.55 8.29 8.10 1lvlA1 TYR 190 HA 0.00 -0.00 0.39 -0.75 4.56 4.19 1lvlA1 TYR 190 HB2 -0.01 0.08 0.14 -0.04 3.06 3.22 1lvlA1 TYR 190 HB3 -0.01 -0.00 -0.07 -0.04 2.98 2.85 1lvlA1 TYR 190 HD2 -0.00 0.12 -0.03 -0.04 7.15 7.20 1lvlA1 TYR 190 HE2 -0.00 -0.04 -0.01 -0.04 6.85 6.76 1lvlA1 ARG 191 H 0.08 0.56 -0.06 -0.55 8.46 8.48 1lvlA1 ARG 191 HA 0.05 0.39 0.49 -0.75 4.34 4.52 1lvlA1 ARG 191 HB2 0.03 -0.08 0.05 -0.04 1.90 1.86 1lvlA1 ARG 191 HB3 -0.00 0.06 0.21 -0.04 1.80 2.03 1lvlA1 ARG 191 HG2 -0.01 -0.12 -0.09 -0.04 1.67 1.40 1lvlA1 ARG 191 HG3 -0.04 0.01 -0.11 -0.04 1.67 1.48 1lvlA1 ARG 191 HD2 0.03 -0.11 0.00 -0.04 3.22 3.11 1lvlA1 ARG 191 HD3 0.02 0.11 -0.16 -0.04 3.22 3.15 1lvlA1 LYS 192 H -0.05 0.54 -0.00 -0.55 8.42 8.35 1lvlA1 LYS 192 HA -0.10 0.04 0.23 -0.75 4.32 3.74 1lvlA1 LYS 192 HB2 -0.03 -0.02 -0.02 -0.04 1.87 1.76 1lvlA1 LYS 192 HB3 0.03 0.01 -0.05 -0.04 1.79 1.73 1lvlA1 LYS 192 HG2 -0.76 0.01 0.00 -0.04 1.46 0.67 1lvlA1 LYS 192 HG3 -0.20 0.09 0.03 -0.04 1.46 1.33 1lvlA1 LYS 192 HD2 -0.05 -0.05 -0.18 -0.04 1.69 1.37 1lvlA1 LYS 192 HD3 -0.04 -0.03 -0.17 -0.04 1.68 1.40 1lvlA1 LYS 192 HE2 -0.40 0.04 -0.04 -0.04 2.99 2.55 1lvlA1 LYS 192 HE3 -0.17 0.02 -0.05 -0.04 2.99 2.74 1lvlA1 LEU 193 H -0.03 0.37 -0.42 -0.55 8.37 7.75 1lvlA1 LEU 193 HA -0.00 -0.00 0.57 -0.75 4.35 4.16 1lvlA1 LEU 193 HB2 -0.18 0.17 0.11 -0.04 1.64 1.70 1lvlA1 LEU 193 HB3 -0.19 -0.12 0.03 -0.04 1.64 1.31 1lvlA1 LEU 193 HG -0.13 0.07 0.06 -0.04 1.64 1.60 1lvlA1 LEU 193 HD13 -0.40 -0.04 -0.08 -0.04 0.93 0.37 1lvlA1 LEU 193 HD23 -0.14 -0.03 -0.07 -0.04 0.89 0.61 1lvlA1 GLY 194 H 0.06 0.49 -0.26 -0.55 8.43 8.17 1lvlA1 GLY 194 HA2 0.12 0.02 0.21 -0.51 4.01 3.85 1lvlA1 GLY 194 HA3 0.10 0.07 0.76 -0.51 4.01 4.43 1lvlA1 ALA 195 H 0.07 0.56 0.21 -0.55 8.40 8.69 1lvlA1 ALA 195 HA 0.08 0.18 0.67 -0.75 4.34 4.52 1lvlA1 ALA 195 HB3 0.15 -0.07 -0.14 -0.04 1.41 1.30 1lvlA1 GLN 196 H 0.09 0.49 0.23 -0.55 8.47 8.74 1lvlA1 GLN 196 HA 0.09 0.16 0.69 -0.75 4.36 4.54 1lvlA1 GLN 196 HB2 0.17 0.28 0.41 -0.04 2.15 2.97 1lvlA1 GLN 196 HB3 0.29 -0.11 0.07 -0.04 2.02 2.23 1lvlA1 GLN 196 HG2 0.08 0.06 0.09 -0.04 2.40 2.59 1lvlA1 GLN 196 HG3 0.08 -0.09 0.09 -0.04 2.39 2.43 1lvlA1 GLN 196 HE21 0.06 0.20 0.19 -0.04 6.97 7.38 1lvlA1 GLN 196 HE22 0.12 -0.13 0.20 -0.04 7.69 7.84 1lvlA1 VAL 197 H 0.07 0.32 0.23 -0.55 8.24 8.31 1lvlA1 VAL 197 HA -0.13 0.29 0.94 -0.75 4.13 4.47 1lvlA1 VAL 197 HB 0.02 0.01 -0.00 -0.04 2.12 2.11 1lvlA1 VAL 197 HG13 -0.02 -0.04 -0.17 -0.04 0.97 0.71 1lvlA1 VAL 197 HG23 0.05 0.05 -0.44 -0.04 0.95 0.57 1lvlA1 SER 198 H -0.16 0.46 0.36 -0.55 8.46 8.57 1lvlA1 SER 198 HA 0.03 0.19 0.72 -0.75 4.49 4.67 1lvlA1 SER 198 HB2 0.10 -0.10 -0.05 -0.04 3.95 3.86 1lvlA1 SER 198 HB3 0.22 -0.04 -0.03 -0.04 3.93 4.04 1lvlA1 VAL 199 H 0.00 0.63 0.22 -0.55 8.24 8.55 1lvlA1 VAL 199 HA -0.00 0.17 0.86 -0.75 4.13 4.40 1lvlA1 VAL 199 HB -0.00 0.04 0.08 -0.04 2.12 2.19 1lvlA1 VAL 199 HG13 0.01 -0.02 -0.31 -0.04 0.97 0.61 1lvlA1 VAL 199 HG23 0.00 0.00 -0.16 -0.04 0.95 0.75 1lvlA1 VAL 200 H 0.01 0.84 0.30 -0.55 8.24 8.84 1lvlA1 VAL 200 HA 0.07 0.28 0.86 -0.75 4.13 4.59 1lvlA1 VAL 200 HB 0.02 -0.11 -0.04 -0.04 2.12 1.94 1lvlA1 VAL 200 HG13 0.05 0.04 -0.21 -0.04 0.97 0.81 1lvlA1 VAL 200 HG23 0.04 -0.01 -0.31 -0.04 0.95 0.63 1lvlA1 GLU 201 H 0.06 0.77 0.23 -0.55 8.60 9.12 1lvlA1 GLU 201 HA 0.03 -0.05 0.80 -0.75 4.29 4.31 1lvlA1 GLU 201 HB2 0.02 -0.04 -0.24 -0.04 2.09 1.80 1lvlA1 GLU 201 HB3 0.03 0.07 -0.19 -0.04 1.99 1.86 1lvlA1 GLU 201 HG2 0.03 0.08 -0.29 -0.04 2.34 2.12 1lvlA1 GLU 201 HG3 0.03 -0.18 -0.43 -0.04 2.34 1.72 1lvlA1 ALA 202 H 0.03 0.04 0.11 -0.55 8.40 8.03 1lvlA1 ALA 202 HA 0.05 0.23 -0.03 -0.75 4.34 3.85 1lvlA1 ALA 202 HB3 0.02 -0.01 0.06 -0.04 1.41 1.43 1lvlA1 ARG 203 H 0.03 0.06 -0.39 -0.55 8.46 7.60 1lvlA1 ARG 203 HA 0.02 0.32 1.01 -0.75 4.34 4.94 1lvlA1 ARG 203 HB2 0.02 0.06 0.04 -0.04 1.90 1.97 1lvlA1 ARG 203 HB3 0.02 -0.10 0.20 -0.04 1.80 1.88 1lvlA1 ARG 203 HG2 0.01 0.17 -0.27 -0.04 1.67 1.54 1lvlA1 ARG 203 HG3 0.01 -0.07 -0.13 -0.04 1.67 1.44 1lvlA1 ARG 203 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 1lvlA1 ARG 203 HD3 0.01 0.05 0.02 -0.04 3.22 3.25 1lvlA1 GLU 204 H 0.02 0.16 0.14 -0.55 8.60 8.38 1lvlA1 GLU 204 HA 0.03 0.09 0.43 -0.75 4.29 4.08 1lvlA1 GLU 204 HB2 0.02 -0.00 0.04 -0.04 2.09 2.11 1lvlA1 GLU 204 HB3 0.02 0.03 0.03 -0.04 1.99 2.04 1lvlA1 GLU 204 HG2 0.02 0.03 0.04 -0.04 2.34 2.38 1lvlA1 GLU 204 HG3 0.02 0.01 0.10 -0.04 2.34 2.43 1lvlA1 ARG 205 H 0.03 0.13 -0.21 -0.55 8.46 7.86 1lvlA1 ARG 205 HA 0.03 0.11 0.60 -0.75 4.34 4.33 1lvlA1 ARG 205 HB2 0.04 0.03 0.00 -0.04 1.90 1.93 1lvlA1 ARG 205 HB3 0.03 0.09 -0.28 -0.04 1.80 1.60 1lvlA1 ARG 205 HG2 0.03 -0.19 -0.14 -0.04 1.67 1.32 1lvlA1 ARG 205 HG3 0.04 0.16 -0.32 -0.04 1.67 1.51 1lvlA1 ARG 205 HD2 0.05 0.01 -0.15 -0.04 3.22 3.09 1lvlA1 ARG 205 HD3 0.04 -0.04 -0.13 -0.04 3.22 3.04 1lvlA1 ILE 206 H 0.03 0.14 0.07 -0.55 8.25 7.95 1lvlA1 ILE 206 HA 0.04 0.04 0.54 -0.75 4.18 4.04 1lvlA1 ILE 206 HB 0.04 0.01 0.13 -0.04 1.89 2.02 1lvlA1 ILE 206 HG12 0.02 0.03 -0.01 -0.04 1.49 1.49 1lvlA1 ILE 206 HG13 0.03 0.06 -0.02 -0.04 1.21 1.23 1lvlA1 ILE 206 HG23 0.06 0.00 -0.13 -0.04 0.93 0.82 1lvlA1 ILE 206 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.83 1lvlA1 LEU 207 H 0.05 0.62 0.32 -0.55 8.37 8.82 1lvlA1 LEU 207 HA 0.04 -0.07 0.42 -0.75 4.35 3.99 1lvlA1 LEU 207 HB2 0.16 0.14 -0.24 -0.04 1.64 1.67 1lvlA1 LEU 207 HB3 0.28 -0.10 0.19 -0.04 1.64 1.97 1lvlA1 LEU 207 HG 0.13 0.03 -0.09 -0.04 1.64 1.66 1lvlA1 LEU 207 HD13 0.17 0.01 -0.10 -0.04 0.93 0.97 1lvlA1 LEU 207 HD23 0.28 -0.03 -0.01 -0.04 0.89 1.08 1lvlA1 PRO 208 HA 0.02 0.15 0.10 -0.51 4.44 4.20 1lvlA1 PRO 208 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 1lvlA1 PRO 208 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1lvlA1 PRO 208 HG2 -0.02 -0.02 -0.06 -0.04 2.03 1.89 1lvlA1 PRO 208 HG3 -0.00 -0.02 0.00 -0.04 2.03 1.97 1lvlA1 PRO 208 HD2 0.01 -0.03 0.16 -0.04 3.68 3.77 1lvlA1 PRO 208 HD3 0.02 0.34 0.07 -0.04 3.65 4.03 1lvlA1 THR 209 H -0.15 0.00 -0.58 -0.55 8.28 7.01 1lvlA1 THR 209 HA -0.11 0.11 0.61 -0.75 4.39 4.25 1lvlA1 THR 209 HB -0.63 0.00 -0.08 -0.04 4.32 3.57 1lvlA1 THR 209 HG23 -0.12 0.01 0.02 -0.04 1.22 1.08 1lvlA1 TYR 210 H -0.10 0.69 0.11 -0.55 8.29 8.44 1lvlA1 TYR 210 HA 0.03 0.03 0.81 -0.75 4.56 4.68 1lvlA1 TYR 210 HB2 0.04 0.14 0.04 -0.04 3.06 3.24 1lvlA1 TYR 210 HB3 0.03 -0.05 -0.09 -0.04 2.98 2.83 1lvlA1 TYR 210 HD2 0.03 0.02 -0.05 -0.04 7.15 7.12 1lvlA1 TYR 210 HE2 0.04 -0.01 -0.09 -0.04 6.85 6.75 1lvlA1 ASP 211 H 0.17 0.07 0.13 -0.55 8.40 8.23 1lvlA1 ASP 211 HA 0.07 0.14 0.31 -0.75 4.63 4.40 1lvlA1 ASP 211 HB2 0.06 -0.02 0.11 -0.04 2.71 2.82 1lvlA1 ASP 211 HB3 0.08 0.06 0.14 -0.04 2.70 2.94 1lvlA1 SER 212 H 0.06 0.17 0.14 -0.55 8.46 8.27 1lvlA1 SER 212 HA 0.07 0.14 0.20 -0.75 4.49 4.15 1lvlA1 SER 212 HB2 0.04 0.06 -0.03 -0.04 3.95 3.97 1lvlA1 SER 212 HB3 0.04 0.08 0.04 -0.04 3.93 4.05 1lvlA1 GLU 213 H 0.06 0.01 -0.17 -0.55 8.60 7.96 1lvlA1 GLU 213 HA 0.06 0.14 0.38 -0.75 4.29 4.11 1lvlA1 GLU 213 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 1lvlA1 GLU 213 HB3 0.09 -0.12 0.04 -0.04 1.99 1.96 1lvlA1 GLU 213 HG2 -0.06 0.01 -0.22 -0.04 2.34 2.02 1lvlA1 GLU 213 HG3 -0.15 0.05 -0.03 -0.04 2.34 2.17 1lvlA1 LEU 214 H 0.17 0.02 -0.26 -0.55 8.37 7.75 1lvlA1 LEU 214 HA 0.15 0.07 0.26 -0.75 4.35 4.07 1lvlA1 LEU 214 HB2 0.12 -0.09 -0.00 -0.04 1.64 1.62 1lvlA1 LEU 214 HB3 0.05 0.12 -0.03 -0.04 1.64 1.74 1lvlA1 LEU 214 HG -0.15 0.03 -0.17 -0.04 1.64 1.30 1lvlA1 LEU 214 HD13 -0.18 0.00 -0.14 -0.04 0.93 0.57 1lvlA1 LEU 214 HD23 -0.25 -0.01 -0.08 -0.04 0.89 0.51 1lvlA1 THR 215 H 0.10 0.46 -0.15 -0.55 8.28 8.14 1lvlA1 THR 215 HA 0.05 -0.00 0.35 -0.75 4.39 4.04 1lvlA1 THR 215 HB 0.09 0.01 -0.09 -0.04 4.32 4.29 1lvlA1 THR 215 HG23 0.09 0.04 -0.14 -0.04 1.22 1.18 1lvlA1 ALA 216 H 0.09 0.39 -0.44 -0.55 8.40 7.89 1lvlA1 ALA 216 HA 0.05 -0.06 0.31 -0.75 4.34 3.89 1lvlA1 ALA 216 HB3 0.07 0.07 0.08 -0.04 1.41 1.59 1lvlA1 PRO 217 HA 0.05 0.04 0.48 -0.51 4.44 4.50 1lvlA1 PRO 217 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 1lvlA1 PRO 217 HB3 0.05 0.20 0.09 -0.04 2.02 2.32 1lvlA1 PRO 217 HG2 0.06 -0.04 0.07 -0.04 2.03 2.08 1lvlA1 PRO 217 HG3 0.12 0.00 0.02 -0.04 2.03 2.13 1lvlA1 PRO 217 HD2 0.07 0.36 -0.21 -0.04 3.68 3.86 1lvlA1 PRO 217 HD3 0.13 0.19 0.06 -0.04 3.65 3.99 1lvlA1 VAL 218 H 0.03 0.25 -0.30 -0.55 8.24 7.66 1lvlA1 VAL 218 HA 0.02 0.15 0.37 -0.75 4.13 3.92 1lvlA1 VAL 218 HB 0.04 0.09 0.08 -0.04 2.12 2.29 1lvlA1 VAL 218 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.79 1lvlA1 VAL 218 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 1lvlA1 ALA 219 H 0.04 0.44 -0.06 -0.55 8.40 8.28 1lvlA1 ALA 219 HA 0.02 -0.04 0.37 -0.75 4.34 3.93 1lvlA1 ALA 219 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 1lvlA1 GLU 220 H 0.03 0.52 -0.16 -0.55 8.60 8.44 1lvlA1 GLU 220 HA 0.02 -0.01 0.41 -0.75 4.29 3.96 1lvlA1 GLU 220 HB2 0.03 0.14 0.15 -0.04 2.09 2.37 1lvlA1 GLU 220 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 1lvlA1 GLU 220 HG2 0.03 0.11 0.03 -0.04 2.34 2.47 1lvlA1 GLU 220 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.28 1lvlA1 SER 221 H 0.02 0.48 -0.09 -0.55 8.46 8.33 1lvlA1 SER 221 HA 0.02 0.01 0.54 -0.75 4.49 4.30 1lvlA1 SER 221 HB2 0.01 0.08 0.09 -0.04 3.95 4.10 1lvlA1 SER 221 HB3 0.02 -0.08 0.08 -0.04 3.93 3.90 1lvlA1 LEU 222 H 0.01 0.53 -0.02 -0.55 8.37 8.34 1lvlA1 LEU 222 HA 0.00 0.01 0.41 -0.75 4.35 4.02 1lvlA1 LEU 222 HB2 0.01 0.10 0.21 -0.04 1.64 1.91 1lvlA1 LEU 222 HB3 -0.00 0.08 0.01 -0.04 1.64 1.69 1lvlA1 LEU 222 HG 0.01 -0.03 -0.03 -0.04 1.64 1.54 1lvlA1 LEU 222 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 1lvlA1 LEU 222 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.74 1lvlA1 LYS 223 H 0.00 0.60 -0.03 -0.55 8.42 8.44 1lvlA1 LYS 223 HA -0.01 0.06 0.35 -0.75 4.32 3.96 1lvlA1 LYS 223 HB2 0.01 0.10 0.21 -0.04 1.87 2.14 1lvlA1 LYS 223 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.76 1lvlA1 LYS 223 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.42 1lvlA1 LYS 223 HG3 -0.00 0.17 0.10 -0.04 1.46 1.69 1lvlA1 LYS 223 HD2 -0.00 -0.07 -0.03 -0.04 1.69 1.55 1lvlA1 LYS 223 HD3 0.01 -0.03 -0.11 -0.04 1.68 1.50 1lvlA1 LYS 223 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 1lvlA1 LYS 223 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1lvlA1 LYS 224 H 0.01 0.77 0.06 -0.55 8.42 8.70 1lvlA1 LYS 224 HA 0.01 -0.04 0.39 -0.75 4.32 3.93 1lvlA1 LYS 224 HB2 0.02 0.03 0.22 -0.04 1.87 2.10 1lvlA1 LYS 224 HB3 0.02 -0.04 0.04 -0.04 1.79 1.77 1lvlA1 LYS 224 HG2 0.01 -0.06 0.08 -0.04 1.46 1.46 1lvlA1 LYS 224 HG3 0.02 0.14 0.07 -0.04 1.46 1.64 1lvlA1 LYS 224 HD2 0.02 -0.07 0.01 -0.04 1.69 1.60 1lvlA1 LYS 224 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1lvlA1 LYS 224 HE2 0.02 0.05 0.03 -0.04 2.99 3.05 1lvlA1 LYS 224 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 1lvlA1 LEU 225 H 0.00 0.48 -0.38 -0.55 8.37 7.93 1lvlA1 LEU 225 HA 0.01 0.05 0.45 -0.75 4.35 4.11 1lvlA1 LEU 225 HB2 -0.01 0.06 0.22 -0.04 1.64 1.86 1lvlA1 LEU 225 HB3 -0.04 -0.08 0.07 -0.04 1.64 1.56 1lvlA1 LEU 225 HG -0.01 -0.02 -0.02 -0.04 1.64 1.55 1lvlA1 LEU 225 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.71 1lvlA1 LEU 225 HD23 -0.13 -0.01 -0.00 -0.04 0.89 0.71 1lvlA1 GLY 226 H 0.00 0.42 -0.13 -0.55 8.43 8.18 1lvlA1 GLY 226 HA2 0.01 -0.02 0.29 -0.51 4.01 3.77 1lvlA1 GLY 226 HA3 0.02 0.15 0.84 -0.51 4.01 4.51 1lvlA1 ILE 227 H 0.00 0.52 0.09 -0.55 8.25 8.31 1lvlA1 ILE 227 HA 0.01 0.31 0.86 -0.75 4.18 4.61 1lvlA1 ILE 227 HB -0.00 -0.03 0.12 -0.04 1.89 1.94 1lvlA1 ILE 227 HG12 0.01 0.02 -0.12 -0.04 1.49 1.37 1lvlA1 ILE 227 HG13 0.00 0.07 -0.30 -0.04 1.21 0.94 1lvlA1 ILE 227 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.66 1lvlA1 ILE 227 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.73 1lvlA1 ALA 228 H 0.01 0.37 0.27 -0.55 8.40 8.50 1lvlA1 ALA 228 HA -0.11 0.08 0.53 -0.75 4.34 4.10 1lvlA1 ALA 228 HB3 -0.08 -0.01 0.11 -0.04 1.41 1.39 1lvlA1 LEU 229 H -0.37 0.19 0.02 -0.55 8.37 7.66 1lvlA1 LEU 229 HA -0.10 0.19 0.90 -0.75 4.35 4.59 1lvlA1 LEU 229 HB2 -0.08 0.10 -0.20 -0.04 1.64 1.41 1lvlA1 LEU 229 HB3 -0.08 -0.04 0.18 -0.04 1.64 1.67 1lvlA1 LEU 229 HG -0.02 0.08 -0.16 -0.04 1.64 1.49 1lvlA1 LEU 229 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 1lvlA1 LEU 229 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 1lvlA1 HIS 230 H -0.04 0.53 0.16 -0.55 8.41 8.51 1lvlA1 HIS 230 HA -0.17 0.14 0.79 -0.75 4.63 4.64 1lvlA1 HIS 230 HB2 -0.14 -0.04 0.21 -0.04 3.26 3.25 1lvlA1 HIS 230 HB3 -0.55 0.04 0.10 -0.04 3.20 2.75 1lvlA1 HIS 230 HD2 -0.04 0.02 -0.17 -0.04 6.97 6.74 1lvlA1 HIS 230 HE1 -0.03 0.04 -0.06 -0.04 7.75 7.65 1lvlA1 LEU 231 H 0.01 0.32 0.06 -0.55 8.37 8.21 1lvlA1 LEU 231 HA 0.06 0.11 0.72 -0.75 4.35 4.48 1lvlA1 LEU 231 HB2 0.05 0.00 0.08 -0.04 1.64 1.73 1lvlA1 LEU 231 HB3 0.05 0.19 0.06 -0.04 1.64 1.90 1lvlA1 LEU 231 HG 0.01 -0.01 -0.12 -0.04 1.64 1.48 1lvlA1 LEU 231 HD13 0.02 0.09 0.15 -0.04 0.93 1.14 1lvlA1 LEU 231 HD23 0.03 -0.05 -0.25 -0.04 0.89 0.58 1lvlA1 GLY 232 H 0.08 0.57 0.11 -0.55 8.43 8.64 1lvlA1 GLY 232 HA2 0.07 -0.03 0.14 -0.51 4.01 3.67 1lvlA1 GLY 232 HA3 0.12 -0.01 0.20 -0.51 4.01 3.80 1lvlA1 HIS 233 H 0.29 0.29 -0.99 -0.55 8.41 7.46 1lvlA1 HIS 233 HA 0.01 0.20 0.72 -0.75 4.63 4.82 1lvlA1 HIS 233 HB2 0.04 0.05 -0.12 -0.04 3.26 3.20 1lvlA1 HIS 233 HB3 0.00 -0.05 -0.24 -0.04 3.20 2.87 1lvlA1 HIS 233 HD2 -0.04 0.01 -0.25 -0.04 6.97 6.64 1lvlA1 HIS 233 HE1 0.05 -0.04 -0.06 -0.04 7.75 7.65 1lvlA1 SER 234 H 0.02 0.59 0.28 -0.55 8.46 8.81 1lvlA1 SER 234 HA 0.04 0.05 0.74 -0.75 4.49 4.57 1lvlA1 SER 234 HB2 0.00 0.01 0.06 -0.04 3.95 3.99 1lvlA1 SER 234 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1lvlA1 VAL 235 H 0.02 0.10 0.08 -0.55 8.24 7.89 1lvlA1 VAL 235 HA 0.03 0.18 0.92 -0.75 4.13 4.51 1lvlA1 VAL 235 HB 0.00 -0.05 0.09 -0.04 2.12 2.12 1lvlA1 VAL 235 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 1lvlA1 VAL 235 HG23 0.01 -0.00 -0.17 -0.04 0.95 0.75 1lvlA1 GLU 236 H 0.02 0.51 0.35 -0.55 8.60 8.94 1lvlA1 GLU 236 HA 0.01 0.15 0.87 -0.75 4.29 4.57 1lvlA1 GLU 236 HB2 0.01 -0.02 -0.09 -0.04 2.09 1.94 1lvlA1 GLU 236 HB3 0.02 0.02 -0.09 -0.04 1.99 1.89 1lvlA1 GLU 236 HG2 0.01 -0.00 0.07 -0.04 2.34 2.38 1lvlA1 GLU 236 HG3 0.00 -0.01 0.01 -0.04 2.34 2.31 1lvlA1 GLY 237 H 0.04 0.31 0.27 -0.55 8.43 8.50 1lvlA1 GLY 237 HA2 0.06 0.17 0.36 -0.51 4.01 4.09 1lvlA1 GLY 237 HA3 0.05 0.06 0.31 -0.51 4.01 3.92 1lvlA1 TYR 238 H 0.12 0.36 0.01 -0.55 8.29 8.23 1lvlA1 TYR 238 HA 0.00 0.22 0.78 -0.75 4.56 4.80 1lvlA1 TYR 238 HB2 -0.00 -0.05 -0.28 -0.04 3.06 2.69 1lvlA1 TYR 238 HB3 -0.00 0.03 0.11 -0.04 2.98 3.08 1lvlA1 TYR 238 HD2 0.00 -0.05 -0.24 -0.04 7.15 6.82 1lvlA1 TYR 238 HE2 0.01 -0.00 -0.19 -0.04 6.85 6.62 1lvlA1 GLU 239 H -0.05 0.43 0.07 -0.55 8.60 8.50 1lvlA1 GLU 239 HA -0.08 0.09 0.74 -0.75 4.29 4.29 1lvlA1 GLU 239 HB2 -0.05 0.02 0.14 -0.04 2.09 2.16 1lvlA1 GLU 239 HB3 -0.06 -0.00 0.10 -0.04 1.99 1.99 1lvlA1 GLU 239 HG2 -0.01 -0.05 -0.09 -0.04 2.34 2.15 1lvlA1 GLU 239 HG3 -0.02 -0.00 -0.03 -0.04 2.34 2.25 1lvlA1 ASN 240 H -0.19 0.42 0.02 -0.55 8.53 8.24 1lvlA1 ASN 240 HA -0.24 0.07 0.33 -0.75 4.76 4.16 1lvlA1 ASN 240 HB2 -0.10 -0.03 -0.06 -0.04 2.88 2.65 1lvlA1 ASN 240 HB3 -0.12 -0.03 0.15 -0.04 2.79 2.75 1lvlA1 ASN 240 HD21 -0.04 0.00 0.01 -0.04 7.03 6.97 1lvlA1 ASN 240 HD22 -0.05 -0.02 0.01 -0.04 7.74 7.64 1lvlA1 GLY 241 H -0.17 0.19 0.33 -0.55 8.43 8.23 1lvlA1 GLY 241 HA2 -0.18 0.14 0.30 -0.51 4.01 3.76 1lvlA1 GLY 241 HA3 -0.09 -0.06 0.37 -0.51 4.01 3.71 1lvlA1 CYS 242 H -0.39 0.28 -0.49 -0.55 8.50 7.35 1lvlA1 CYS 242 HA 0.07 0.08 0.97 -0.75 4.58 4.94 1lvlA1 CYS 242 HB2 -0.02 0.04 -0.24 -0.04 2.97 2.71 1lvlA1 CYS 242 HB3 -0.05 0.02 -0.05 -0.04 2.97 2.85 1lvlA1 LEU 243 H 0.13 0.73 0.38 -0.55 8.37 9.07 1lvlA1 LEU 243 HA 0.28 0.18 0.87 -0.75 4.35 4.93 1lvlA1 LEU 243 HB2 0.20 -0.00 -0.02 -0.04 1.64 1.77 1lvlA1 LEU 243 HB3 0.11 -0.04 0.07 -0.04 1.64 1.74 1lvlA1 LEU 243 HG 0.07 0.15 0.02 -0.04 1.64 1.84 1lvlA1 LEU 243 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.67 1lvlA1 LEU 243 HD23 0.03 -0.03 -0.46 -0.04 0.89 0.39 1lvlA1 LEU 244 H 0.08 0.59 0.34 -0.55 8.37 8.83 1lvlA1 LEU 244 HA 0.03 0.43 1.03 -0.75 4.35 5.09 1lvlA1 LEU 244 HB2 0.03 -0.10 0.01 -0.04 1.64 1.55 1lvlA1 LEU 244 HB3 0.02 0.05 -0.06 -0.04 1.64 1.61 1lvlA1 LEU 244 HG 0.01 0.01 -0.12 -0.04 1.64 1.50 1lvlA1 LEU 244 HD13 0.01 0.02 -0.14 -0.04 0.93 0.77 1lvlA1 LEU 244 HD23 0.02 -0.03 -0.27 -0.04 0.89 0.58 1lvlA1 ALA 245 H 0.04 0.67 0.31 -0.55 8.40 8.87 1lvlA1 ALA 245 HA 0.03 0.07 0.92 -0.75 4.34 4.61 1lvlA1 ALA 245 HB3 0.09 -0.01 -0.20 -0.04 1.41 1.25 1lvlA1 ASN 246 H 0.00 0.48 0.27 -0.55 8.53 8.74 1lvlA1 ASN 246 HA -0.08 0.30 0.65 -0.75 4.76 4.88 1lvlA1 ASN 246 HB2 -0.03 0.08 -0.12 -0.04 2.88 2.77 1lvlA1 ASN 246 HB3 -0.02 -0.06 -0.07 -0.04 2.79 2.60 1lvlA1 ASN 246 HD21 -0.04 0.20 -0.37 -0.04 7.03 6.78 1lvlA1 ASN 246 HD22 -0.04 0.15 0.02 -0.04 7.74 7.83 1lvlA1 ASP 247 H -0.22 0.12 -0.07 -0.55 8.40 7.68 1lvlA1 ASP 247 HA -0.18 0.27 1.18 -0.75 4.63 5.15 1lvlA1 ASP 247 HB2 -0.16 0.03 0.00 -0.04 2.71 2.54 1lvlA1 ASP 247 HB3 -0.70 0.08 -0.19 -0.04 2.70 1.85 1lvlA1 GLY 248 H -0.06 0.23 -0.12 -0.55 8.43 7.93 1lvlA1 GLY 248 HA2 -0.03 0.03 0.29 -0.51 4.01 3.79 1lvlA1 GLY 248 HA3 -0.03 0.02 0.06 -0.51 4.01 3.55 1lvlA1 LYS 249 H -0.03 0.19 0.08 -0.55 8.42 8.10 1lvlA1 LYS 249 HA -0.02 0.09 0.70 -0.75 4.32 4.34 1lvlA1 LYS 249 HB2 -0.02 -0.02 0.24 -0.04 1.87 2.03 1lvlA1 LYS 249 HB3 -0.01 -0.00 0.13 -0.04 1.79 1.87 1lvlA1 LYS 249 HG2 -0.01 0.01 0.05 -0.04 1.46 1.46 1lvlA1 LYS 249 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 1lvlA1 LYS 249 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1lvlA1 LYS 249 HD3 -0.03 0.04 0.00 -0.04 1.68 1.65 1lvlA1 LYS 249 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.96 1lvlA1 LYS 249 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1lvlA1 GLY 250 H -0.03 0.19 0.02 -0.55 8.43 8.06 1lvlA1 GLY 250 HA2 -0.03 0.06 0.77 -0.51 4.01 4.29 1lvlA1 GLY 250 HA3 -0.02 0.00 0.15 -0.51 4.01 3.63 1lvlA1 GLY 251 H -0.06 0.34 0.23 -0.55 8.43 8.39 1lvlA1 GLY 251 HA2 -0.03 0.11 0.42 -0.51 4.01 4.01 1lvlA1 GLY 251 HA3 -0.11 0.06 0.47 -0.51 4.01 3.92 1lvlA1 GLN 252 H 0.01 0.14 0.15 -0.55 8.47 8.22 1lvlA1 GLN 252 HA -0.00 0.23 0.77 -0.75 4.36 4.60 1lvlA1 GLN 252 HB2 0.02 -0.09 0.15 -0.04 2.15 2.19 1lvlA1 GLN 252 HB3 0.00 0.06 -0.01 -0.04 2.02 2.03 1lvlA1 GLN 252 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 1lvlA1 GLN 252 HG3 0.01 -0.05 0.01 -0.04 2.39 2.32 1lvlA1 GLN 252 HE21 0.04 0.02 -0.03 -0.04 6.97 6.95 1lvlA1 GLN 252 HE22 0.02 0.02 -0.01 -0.04 7.69 7.67 1lvlA1 LEU 253 H 0.02 0.10 0.03 -0.55 8.37 7.97 1lvlA1 LEU 253 HA 0.01 -0.03 0.22 -0.75 4.35 3.79 1lvlA1 LEU 253 HB2 0.10 0.08 0.27 -0.04 1.64 2.05 1lvlA1 LEU 253 HB3 -0.10 -0.02 -0.14 -0.04 1.64 1.34 1lvlA1 LEU 253 HG 0.25 0.21 0.02 -0.04 1.64 2.08 1lvlA1 LEU 253 HD13 -0.67 -0.02 -0.08 -0.04 0.93 0.12 1lvlA1 LEU 253 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.71 1lvlA1 ARG 254 H -0.01 0.24 0.07 -0.55 8.46 8.22 1lvlA1 ARG 254 HA 0.02 0.35 0.81 -0.75 4.34 4.76 1lvlA1 ARG 254 HB2 0.00 -0.01 0.17 -0.04 1.90 2.02 1lvlA1 ARG 254 HB3 0.00 0.05 0.01 -0.04 1.80 1.83 1lvlA1 ARG 254 HG2 0.00 0.05 -0.04 -0.04 1.67 1.63 1lvlA1 ARG 254 HG3 0.01 0.01 -0.19 -0.04 1.67 1.45 1lvlA1 ARG 254 HD2 0.00 0.06 0.00 -0.04 3.22 3.24 1lvlA1 ARG 254 HD3 0.00 0.03 -0.04 -0.04 3.22 3.18 1lvlA1 LEU 255 H 0.03 0.60 0.16 -0.55 8.37 8.62 1lvlA1 LEU 255 HA 0.00 0.17 0.78 -0.75 4.35 4.54 1lvlA1 LEU 255 HB2 0.07 -0.02 0.03 -0.04 1.64 1.67 1lvlA1 LEU 255 HB3 0.20 0.06 -0.20 -0.04 1.64 1.65 1lvlA1 LEU 255 HG 0.15 0.03 -0.11 -0.04 1.64 1.67 1lvlA1 LEU 255 HD13 -0.16 -0.01 -0.20 -0.04 0.93 0.51 1lvlA1 LEU 255 HD23 -0.07 -0.01 -0.19 -0.04 0.89 0.58 1lvlA1 GLU 256 H -0.03 0.20 0.03 -0.55 8.60 8.25 1lvlA1 GLU 256 HA 0.06 0.11 0.87 -0.75 4.29 4.58 1lvlA1 GLU 256 HB2 -0.04 -0.02 0.20 -0.04 2.09 2.19 1lvlA1 GLU 256 HB3 0.01 0.13 0.11 -0.04 1.99 2.20 1lvlA1 GLU 256 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 1lvlA1 GLU 256 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1lvlA1 ALA 257 H 0.22 0.25 0.18 -0.55 8.40 8.50 1lvlA1 ALA 257 HA 0.39 0.16 0.70 -0.75 4.34 4.83 1lvlA1 ALA 257 HB3 0.14 0.03 -0.09 -0.04 1.41 1.45 1lvlA1 ASP 258 H 0.12 0.38 0.18 -0.55 8.40 8.54 1lvlA1 ASP 258 HA 0.22 0.21 0.83 -0.75 4.63 5.13 1lvlA1 ASP 258 HB2 0.08 0.00 0.21 -0.04 2.71 2.96 1lvlA1 ASP 258 HB3 0.09 0.03 -0.02 -0.04 2.70 2.75 1lvlA1 ARG 259 H -0.00 0.25 0.05 -0.55 8.46 8.20 1lvlA1 ARG 259 HA -0.07 0.27 0.41 -0.75 4.34 4.19 1lvlA1 ARG 259 HB2 -0.10 -0.07 0.15 -0.04 1.90 1.84 1lvlA1 ARG 259 HB3 -0.14 0.02 0.09 -0.04 1.80 1.73 1lvlA1 ARG 259 HG2 -0.01 0.48 0.45 -0.04 1.67 2.55 1lvlA1 ARG 259 HG3 -0.03 -0.11 -0.01 -0.04 1.67 1.48 1lvlA1 ARG 259 HD2 -0.09 -0.01 0.03 -0.04 3.22 3.11 1lvlA1 ARG 259 HD3 -0.02 -0.00 0.04 -0.04 3.22 3.20 1lvlA1 VAL 260 H -0.20 0.70 0.38 -0.55 8.24 8.57 1lvlA1 VAL 260 HA -0.20 0.21 0.83 -0.75 4.13 4.22 1lvlA1 VAL 260 HB -0.35 0.03 0.01 -0.04 2.12 1.77 1lvlA1 VAL 260 HG13 -0.19 -0.03 -0.13 -0.04 0.97 0.58 1lvlA1 VAL 260 HG23 -0.77 0.01 -0.28 -0.04 0.95 -0.13 1lvlA1 LEU 261 H -0.13 0.36 0.24 -0.55 8.37 8.29 1lvlA1 LEU 261 HA -0.11 0.23 0.86 -0.75 4.35 4.57 1lvlA1 LEU 261 HB2 -0.18 0.06 -0.29 -0.04 1.64 1.20 1lvlA1 LEU 261 HB3 -0.12 -0.03 0.07 -0.04 1.64 1.52 1lvlA1 LEU 261 HG -0.10 0.01 -0.27 -0.04 1.64 1.24 1lvlA1 LEU 261 HD13 -0.12 0.01 -0.18 -0.04 0.93 0.60 1lvlA1 LEU 261 HD23 -0.06 0.01 -0.45 -0.04 0.89 0.35 1lvlA1 VAL 262 H -0.07 0.43 0.24 -0.55 8.24 8.29 1lvlA1 VAL 262 HA -0.06 0.05 0.65 -0.75 4.13 4.02 1lvlA1 VAL 262 HB -0.05 0.02 0.22 -0.04 2.12 2.27 1lvlA1 VAL 262 HG13 -0.03 -0.05 0.04 -0.04 0.97 0.88 1lvlA1 VAL 262 HG23 -0.07 0.05 -0.01 -0.04 0.95 0.88 1lvlA1 ALA 263 H -0.04 0.84 0.36 -0.55 8.40 9.01 1lvlA1 ALA 263 HA -0.05 0.05 0.72 -0.75 4.34 4.30 1lvlA1 ALA 263 HB3 -0.05 0.00 -0.05 -0.04 1.41 1.27 1lvlA1 VAL 264 H -0.04 0.25 -0.06 -0.55 8.24 7.84 1lvlA1 VAL 264 HA -0.03 0.09 0.42 -0.75 4.13 3.86 1lvlA1 VAL 264 HB -0.02 0.01 0.14 -0.04 2.12 2.21 1lvlA1 VAL 264 HG13 -0.02 -0.03 -0.04 -0.04 0.97 0.84 1lvlA1 VAL 264 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 1lvlA1 GLY 265 H -0.04 0.07 -0.19 -0.55 8.43 7.73 1lvlA1 GLY 265 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.73 1lvlA1 GLY 265 HA3 -0.02 0.29 0.92 -0.51 4.01 4.69 1lvlA1 ARG 266 H -0.01 0.28 0.18 -0.55 8.46 8.35 1lvlA1 ARG 266 HA -0.01 0.20 1.14 -0.75 4.34 4.92 1lvlA1 ARG 266 HB2 -0.01 -0.06 0.04 -0.04 1.90 1.84 1lvlA1 ARG 266 HB3 0.00 0.03 -0.08 -0.04 1.80 1.71 1lvlA1 ARG 266 HG2 -0.02 0.11 -0.03 -0.04 1.67 1.70 1lvlA1 ARG 266 HG3 -0.04 -0.12 -0.47 -0.04 1.67 1.00 1lvlA1 ARG 266 HD2 -0.04 -0.06 -0.08 -0.04 3.22 3.00 1lvlA1 ARG 266 HD3 -0.00 -0.01 -0.11 -0.04 3.22 3.06 1lvlA1 ARG 267 H 0.00 0.66 0.31 -0.55 8.46 8.89 1lvlA1 ARG 267 HA 0.00 0.20 0.90 -0.75 4.34 4.69 1lvlA1 ARG 267 HB2 0.00 0.11 0.08 -0.04 1.90 2.05 1lvlA1 ARG 267 HB3 -0.00 -0.05 -0.03 -0.04 1.80 1.68 1lvlA1 ARG 267 HG2 -0.00 -0.02 -0.17 -0.04 1.67 1.44 1lvlA1 ARG 267 HG3 0.01 -0.13 0.03 -0.04 1.67 1.54 1lvlA1 ARG 267 HD2 -0.00 -0.04 -0.08 -0.04 3.22 3.05 1lvlA1 ARG 267 HD3 -0.00 0.08 -0.03 -0.04 3.22 3.23 1lvlA1 PRO 268 HA 0.03 0.10 0.58 -0.51 4.44 4.64 1lvlA1 PRO 268 HB2 0.02 0.34 0.02 -0.04 2.28 2.62 1lvlA1 PRO 268 HB3 0.03 0.09 0.14 -0.04 2.02 2.23 1lvlA1 PRO 268 HG2 0.01 -0.02 -0.23 -0.04 2.03 1.75 1lvlA1 PRO 268 HG3 0.02 0.11 0.06 -0.04 2.03 2.18 1lvlA1 PRO 268 HD2 0.01 0.04 0.19 -0.04 3.68 3.89 1lvlA1 PRO 268 HD3 0.01 0.18 0.17 -0.04 3.65 3.98 1lvlA1 ARG 269 H 0.07 0.39 -0.09 -0.55 8.46 8.27 1lvlA1 ARG 269 HA 0.07 0.08 0.78 -0.75 4.34 4.51 1lvlA1 ARG 269 HB2 0.07 -0.05 -0.21 -0.04 1.90 1.67 1lvlA1 ARG 269 HB3 0.11 -0.06 -0.31 -0.04 1.80 1.49 1lvlA1 ARG 269 HG2 0.18 -0.03 -0.07 -0.04 1.67 1.70 1lvlA1 ARG 269 HG3 0.22 0.06 -0.10 -0.04 1.67 1.81 1lvlA1 ARG 269 HD2 0.06 0.00 -0.06 -0.04 3.22 3.18 1lvlA1 ARG 269 HD3 0.07 -0.02 -0.13 -0.04 3.22 3.10 1lvlA1 THR 270 H 0.03 0.25 0.09 -0.55 8.28 8.10 1lvlA1 THR 270 HA -0.03 0.10 0.68 -0.75 4.39 4.38 1lvlA1 THR 270 HB -0.04 0.06 0.00 -0.04 4.32 4.31 1lvlA1 THR 270 HG23 -0.08 -0.01 -0.02 -0.04 1.22 1.08 1lvlA1 LYS 271 H -0.02 0.14 0.13 -0.55 8.42 8.11 1lvlA1 LYS 271 HA -0.24 0.21 1.02 -0.75 4.32 4.56 1lvlA1 LYS 271 HB2 -0.08 0.03 -0.15 -0.04 1.87 1.63 1lvlA1 LYS 271 HB3 -0.05 0.01 0.05 -0.04 1.79 1.75 1lvlA1 LYS 271 HG2 -0.08 -0.05 0.10 -0.04 1.46 1.39 1lvlA1 LYS 271 HG3 -0.10 0.04 0.07 -0.04 1.46 1.44 1lvlA1 LYS 271 HD2 -0.05 0.03 -0.02 -0.04 1.69 1.61 1lvlA1 LYS 271 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.57 1lvlA1 LYS 271 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.89 1lvlA1 LYS 271 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93 1lvlA1 GLY 272 H -0.12 0.20 0.16 -0.55 8.43 8.13 1lvlA1 GLY 272 HA2 -0.04 0.04 0.31 -0.51 4.01 3.81 1lvlA1 GLY 272 HA3 -0.01 0.16 0.54 -0.51 4.01 4.19 1lvlA1 PHE 273 H -0.23 0.28 -0.23 -0.55 8.34 7.61 1lvlA1 PHE 273 HA 0.02 0.17 0.69 -0.75 4.62 4.74 1lvlA1 PHE 273 HB2 0.06 0.10 0.23 -0.04 3.15 3.50 1lvlA1 PHE 273 HB3 0.06 0.06 -0.04 -0.04 3.06 3.09 1lvlA1 PHE 273 HD2 0.03 0.00 -0.21 -0.04 7.28 7.06 1lvlA1 PHE 273 HE2 0.03 0.04 -0.21 -0.04 7.38 7.20 1lvlA1 PHE 273 HZ 0.03 0.06 0.00 -0.04 7.32 7.37 1lvlA1 ASN 274 H 0.14 0.12 0.19 -0.55 8.53 8.43 1lvlA1 ASN 274 HA -0.08 0.07 0.28 -0.75 4.76 4.28 1lvlA1 ASN 274 HB2 0.03 0.01 0.14 -0.04 2.88 3.02 1lvlA1 ASN 274 HB3 0.06 0.21 0.27 -0.04 2.79 3.28 1lvlA1 ASN 274 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 1lvlA1 ASN 274 HD22 0.03 0.48 0.17 -0.04 7.74 8.38 1lvlA1 LEU 275 H -0.43 0.68 0.22 -0.55 8.37 8.29 1lvlA1 LEU 275 HA -0.02 0.02 0.21 -0.75 4.35 3.81 1lvlA1 LEU 275 HB2 -0.80 0.09 0.10 -0.04 1.64 0.99 1lvlA1 LEU 275 HB3 -0.23 0.10 -0.06 -0.04 1.64 1.41 1lvlA1 LEU 275 HG 0.24 -0.07 -0.02 -0.04 1.64 1.75 1lvlA1 LEU 275 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 1lvlA1 LEU 275 HD23 0.03 0.00 0.02 -0.04 0.89 0.89 1lvlA1 GLU 276 H -0.14 0.03 -0.22 -0.55 8.60 7.72 1lvlA1 GLU 276 HA -0.07 0.15 0.46 -0.75 4.29 4.08 1lvlA1 GLU 276 HB2 -0.06 -0.02 -0.03 -0.04 2.09 1.93 1lvlA1 GLU 276 HB3 -0.05 0.05 0.05 -0.04 1.99 2.00 1lvlA1 GLU 276 HG2 -0.07 0.02 0.02 -0.04 2.34 2.27 1lvlA1 GLU 276 HG3 -0.11 0.05 0.04 -0.04 2.34 2.28 1lvlA1 CYS 277 H -0.03 0.38 -0.37 -0.55 8.50 7.93 1lvlA1 CYS 277 HA -0.02 0.07 0.41 -0.75 4.58 4.29 1lvlA1 CYS 277 HB2 0.00 0.17 0.03 -0.04 2.97 3.13 1lvlA1 CYS 277 HB3 0.00 -0.02 -0.04 -0.04 2.97 2.88 1lvlA1 LEU 278 H -0.02 0.35 -0.59 -0.55 8.37 7.56 1lvlA1 LEU 278 HA -0.01 0.12 0.87 -0.75 4.35 4.58 1lvlA1 LEU 278 HB2 -0.00 0.14 0.02 -0.04 1.64 1.76 1lvlA1 LEU 278 HB3 -0.00 -0.07 -0.04 -0.04 1.64 1.48 1lvlA1 LEU 278 HG 0.01 -0.00 -0.26 -0.04 1.64 1.35 1lvlA1 LEU 278 HD13 0.02 -0.06 -0.27 -0.04 0.93 0.58 1lvlA1 LEU 278 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.69 1lvlA1 ASP 279 H -0.01 0.12 0.10 -0.55 8.40 8.06 1lvlA1 ASP 279 HA -0.02 0.15 0.33 -0.75 4.63 4.34 1lvlA1 ASP 279 HB2 -0.02 0.02 0.17 -0.04 2.71 2.84 1lvlA1 ASP 279 HB3 -0.01 0.04 0.10 -0.04 2.70 2.79 1lvlA1 LEU 280 H -0.02 0.56 -0.12 -0.55 8.37 8.25 1lvlA1 LEU 280 HA -0.02 -0.08 0.35 -0.75 4.35 3.84 1lvlA1 LEU 280 HB2 -0.02 0.10 0.05 -0.04 1.64 1.74 1lvlA1 LEU 280 HB3 -0.02 0.09 -0.04 -0.04 1.64 1.64 1lvlA1 LEU 280 HG -0.02 0.01 0.04 -0.04 1.64 1.62 1lvlA1 LEU 280 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1lvlA1 LEU 280 HD23 0.00 0.01 -0.05 -0.04 0.89 0.82 1lvlA1 LYS 281 H -0.02 -0.02 0.26 -0.55 8.42 8.08 1lvlA1 LYS 281 HA -0.02 0.08 0.52 -0.75 4.32 4.15 1lvlA1 LYS 281 HB2 -0.02 -0.03 0.22 -0.04 1.87 1.99 1lvlA1 LYS 281 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.75 1lvlA1 LYS 281 HG2 -0.01 0.01 0.09 -0.04 1.46 1.51 1lvlA1 LYS 281 HG3 -0.01 -0.00 0.05 -0.04 1.46 1.45 1lvlA1 LYS 281 HD2 -0.01 0.08 0.03 -0.04 1.69 1.75 1lvlA1 LYS 281 HD3 -0.01 -0.11 0.18 -0.04 1.68 1.70 1lvlA1 LYS 281 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.97 1lvlA1 LYS 281 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1lvlA1 MET 282 H -0.01 0.11 0.21 -0.55 8.47 8.23 1lvlA1 MET 282 HA -0.01 0.19 1.05 -0.75 4.52 4.99 1lvlA1 MET 282 HB2 -0.01 -0.06 0.07 -0.04 2.15 2.11 1lvlA1 MET 282 HB3 -0.01 0.11 0.05 -0.04 2.03 2.14 1lvlA1 MET 282 HG2 -0.01 0.04 0.01 -0.04 2.63 2.63 1lvlA1 MET 282 HG3 -0.02 0.07 -0.48 -0.04 2.56 2.09 1lvlA1 MET 282 HE3 -0.02 -0.03 -0.25 -0.04 2.10 1.76 1lvlA1 ASN 283 H -0.00 0.66 -0.09 -0.55 8.53 8.55 1lvlA1 ASN 283 HA 0.00 0.06 0.61 -0.75 4.76 4.68 1lvlA1 ASN 283 HB2 0.00 0.02 -0.16 -0.04 2.88 2.70 1lvlA1 ASN 283 HB3 0.00 0.12 -0.13 -0.04 2.79 2.75 1lvlA1 ASN 283 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.97 1lvlA1 ASN 283 HD22 0.01 -0.07 0.03 -0.04 7.74 7.66 1lvlA1 GLY 284 H -0.00 0.16 -0.03 -0.55 8.43 8.01 1lvlA1 GLY 284 HA2 -0.00 0.06 0.32 -0.51 4.01 3.87 1lvlA1 GLY 284 HA3 -0.00 0.02 0.41 -0.51 4.01 3.92 1lvlA1 ALA 285 H -0.00 0.10 0.22 -0.55 8.40 8.17 1lvlA1 ALA 285 HA -0.01 0.09 0.42 -0.75 4.34 4.09 1lvlA1 ALA 285 HB3 -0.00 -0.00 0.17 -0.04 1.41 1.54 1lvlA1 ALA 286 H 0.00 0.42 -0.55 -0.55 8.40 7.73 1lvlA1 ALA 286 HA 0.01 0.16 0.87 -0.75 4.34 4.62 1lvlA1 ALA 286 HB3 0.01 0.01 -0.16 -0.04 1.41 1.23 1lvlA1 ILE 287 H 0.02 0.48 0.21 -0.55 8.25 8.41 1lvlA1 ILE 287 HA 0.00 0.09 0.46 -0.75 4.18 3.97 1lvlA1 ILE 287 HB 0.02 -0.06 -0.06 -0.04 1.89 1.75 1lvlA1 ILE 287 HG12 0.02 0.04 -0.05 -0.04 1.49 1.46 1lvlA1 ILE 287 HG13 0.03 0.06 0.06 -0.04 1.21 1.32 1lvlA1 ILE 287 HG23 0.00 0.06 -0.07 -0.04 0.93 0.88 1lvlA1 ILE 287 HD13 0.07 -0.03 -0.05 -0.04 0.88 0.83 1lvlA1 ALA 288 H -0.01 0.43 0.22 -0.55 8.40 8.49 1lvlA1 ALA 288 HA 0.00 0.08 0.53 -0.75 4.34 4.19 1lvlA1 ALA 288 HB3 -0.01 -0.02 -0.16 -0.04 1.41 1.19 1lvlA1 ILE 289 H 0.01 0.26 0.18 -0.55 8.25 8.15 1lvlA1 ILE 289 HA -0.02 0.31 0.69 -0.75 4.18 4.40 1lvlA1 ILE 289 HB 0.01 -0.03 -0.03 -0.04 1.89 1.81 1lvlA1 ILE 289 HG12 -0.00 -0.04 -0.10 -0.04 1.49 1.30 1lvlA1 ILE 289 HG13 0.01 -0.03 0.05 -0.04 1.21 1.19 1lvlA1 ILE 289 HG23 0.00 0.01 -0.46 -0.04 0.93 0.44 1lvlA1 ILE 289 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 1lvlA1 ASP 290 H -0.00 0.43 0.21 -0.55 8.40 8.48 1lvlA1 ASP 290 HA 0.03 0.20 0.85 -0.75 4.63 4.96 1lvlA1 ASP 290 HB2 0.03 -0.06 0.21 -0.04 2.71 2.85 1lvlA1 ASP 290 HB3 0.01 0.10 0.09 -0.04 2.70 2.85 1lvlA1 GLU 291 H 0.06 0.20 0.16 -0.55 8.60 8.47 1lvlA1 GLU 291 HA 0.13 0.15 0.46 -0.75 4.29 4.27 1lvlA1 GLU 291 HB2 0.12 0.01 0.14 -0.04 2.09 2.33 1lvlA1 GLU 291 HB3 0.09 0.05 0.15 -0.04 1.99 2.24 1lvlA1 GLU 291 HG2 0.08 -0.03 -0.08 -0.04 2.34 2.26 1lvlA1 GLU 291 HG3 0.08 0.05 -0.04 -0.04 2.34 2.39 1lvlA1 ARG 292 H 0.10 0.03 -0.48 -0.55 8.46 7.55 1lvlA1 ARG 292 HA 0.15 0.18 0.77 -0.75 4.34 4.68 1lvlA1 ARG 292 HB2 0.17 -0.05 0.03 -0.04 1.90 2.01 1lvlA1 ARG 292 HB3 0.31 0.09 0.14 -0.04 1.80 2.30 1lvlA1 ARG 292 HG2 0.12 0.09 -0.09 -0.04 1.67 1.75 1lvlA1 ARG 292 HG3 0.10 -0.11 -0.06 -0.04 1.67 1.57 1lvlA1 ARG 292 HD2 0.15 0.07 0.02 -0.04 3.22 3.43 1lvlA1 ARG 292 HD3 0.10 0.02 0.02 -0.04 3.22 3.32 1lvlA1 CYS 293 H 0.09 0.44 -0.12 -0.55 8.50 8.36 1lvlA1 CYS 293 HA 0.05 0.07 0.35 -0.75 4.58 4.30 1lvlA1 CYS 293 HB2 0.19 0.16 -0.18 -0.04 2.97 3.10 1lvlA1 CYS 293 HB3 0.15 0.00 0.28 -0.04 2.97 3.36 1lvlA1 GLN 294 H 0.02 -0.09 -0.28 -0.55 8.47 7.58 1lvlA1 GLN 294 HA -0.44 0.16 1.05 -0.75 4.36 4.37 1lvlA1 GLN 294 HB2 -0.63 0.03 -0.02 -0.04 2.15 1.48 1lvlA1 GLN 294 HB3 -0.25 -0.15 0.08 -0.04 2.02 1.66 1lvlA1 GLN 294 HG2 -0.50 0.09 0.01 -0.04 2.40 1.95 1lvlA1 GLN 294 HG3 -1.64 0.13 0.14 -0.04 2.39 0.97 1lvlA1 GLN 294 HE21 0.14 -0.11 -0.02 -0.04 6.97 6.94 1lvlA1 GLN 294 HE22 -0.14 0.16 0.12 -0.04 7.69 7.79 1lvlA1 THR 295 H -0.29 0.59 0.25 -0.55 8.28 8.28 1lvlA1 THR 295 HA -0.07 0.33 0.52 -0.75 4.39 4.41 1lvlA1 THR 295 HB -0.05 -0.12 0.16 -0.04 4.32 4.27 1lvlA1 THR 295 HG23 -0.04 -0.00 -0.18 -0.04 1.22 0.95 1lvlA1 SER 296 H -0.05 0.06 0.15 -0.55 8.46 8.08 1lvlA1 SER 296 HA -0.06 0.19 0.72 -0.75 4.49 4.59 1lvlA1 SER 296 HB2 -0.03 0.06 0.17 -0.04 3.95 4.10 1lvlA1 SER 296 HB3 -0.03 0.02 0.15 -0.04 3.93 4.03 1lvlA1 MET 297 H -0.08 0.05 -0.29 -0.55 8.47 7.61 1lvlA1 MET 297 HA -0.03 0.12 0.72 -0.75 4.52 4.58 1lvlA1 MET 297 HB2 -0.03 -0.06 -0.06 -0.04 2.15 1.96 1lvlA1 MET 297 HB3 -0.05 -0.02 0.07 -0.04 2.03 1.99 1lvlA1 MET 297 HG2 -0.01 0.04 -0.10 -0.04 2.63 2.51 1lvlA1 MET 297 HG3 -0.01 0.04 0.02 -0.04 2.56 2.57 1lvlA1 MET 297 HE3 0.00 0.01 0.06 -0.04 2.10 2.13 1lvlA1 HIS 298 H 0.03 0.18 0.08 -0.55 8.41 8.15 1lvlA1 HIS 298 HA -0.16 0.08 0.29 -0.75 4.63 4.09 1lvlA1 HIS 298 HB2 -0.05 0.01 0.18 -0.04 3.26 3.35 1lvlA1 HIS 298 HB3 -0.05 -0.09 0.18 -0.04 3.20 3.20 1lvlA1 HIS 298 HD2 -0.00 -0.01 0.06 -0.04 6.97 6.97 1lvlA1 HIS 298 HE1 0.07 0.01 -0.01 -0.04 7.75 7.78 1lvlA1 ASN 299 H -0.08 0.11 0.04 -0.55 8.53 8.05 1lvlA1 ASN 299 HA -0.09 0.14 0.26 -0.75 4.76 4.32 1lvlA1 ASN 299 HB2 -0.16 0.01 0.26 -0.04 2.88 2.95 1lvlA1 ASN 299 HB3 -0.18 0.07 0.42 -0.04 2.79 3.05 1lvlA1 ASN 299 HD21 -0.44 0.01 -0.04 -0.04 7.03 6.51 1lvlA1 ASN 299 HD22 -0.38 0.05 -0.28 -0.04 7.74 7.09 1lvlA1 VAL 300 H -0.38 0.72 -0.42 -0.55 8.24 7.61 1lvlA1 VAL 300 HA -0.02 0.21 1.05 -0.75 4.13 4.62 1lvlA1 VAL 300 HB -0.14 -0.01 0.10 -0.04 2.12 2.03 1lvlA1 VAL 300 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.83 1lvlA1 VAL 300 HG23 -0.03 -0.03 -0.13 -0.04 0.95 0.71 1lvlA1 TRP 301 H 0.14 0.46 0.39 -0.55 7.97 8.41 1lvlA1 TRP 301 HA 0.01 0.16 1.11 -0.75 4.62 5.14 1lvlA1 TRP 301 HB2 -0.00 -0.16 0.12 -0.04 3.23 3.14 1lvlA1 TRP 301 HB3 -0.02 0.11 0.02 -0.04 3.23 3.30 1lvlA1 TRP 301 HD1 0.06 0.34 -0.12 -0.04 7.22 7.46 1lvlA1 TRP 301 HE1 0.35 0.01 -0.13 -0.04 10.20 10.40 1lvlA1 TRP 301 HE3 -0.02 0.10 -0.21 -0.04 7.59 7.42 1lvlA1 TRP 301 HZ2 0.03 -0.02 -0.09 -0.04 7.44 7.32 1lvlA1 TRP 301 HZ3 -0.01 0.09 -0.00 -0.04 7.13 7.17 1lvlA1 TRP 301 HH2 -0.01 -0.02 -0.06 -0.04 7.19 7.06 1lvlA1 ALA 302 H 0.12 0.76 0.30 -0.55 8.40 9.04 1lvlA1 ALA 302 HA 0.08 0.18 1.00 -0.75 4.34 4.85 1lvlA1 ALA 302 HB3 0.03 -0.01 -0.12 -0.04 1.41 1.27 1lvlA1 ILE 303 H 0.02 0.39 0.29 -0.55 8.25 8.40 1lvlA1 ILE 303 HA -0.05 0.24 0.73 -0.75 4.18 4.35 1lvlA1 ILE 303 HB -0.08 -0.11 0.08 -0.04 1.89 1.74 1lvlA1 ILE 303 HG12 -0.00 0.16 -0.02 -0.04 1.49 1.58 1lvlA1 ILE 303 HG13 -0.04 -0.23 -0.24 -0.04 1.21 0.65 1lvlA1 ILE 303 HG23 -0.02 0.04 -0.36 -0.04 0.93 0.56 1lvlA1 ILE 303 HD13 -0.05 0.01 -0.20 -0.04 0.88 0.60 1lvlA1 GLY 304 H -0.09 0.24 0.08 -0.55 8.43 8.12 1lvlA1 GLY 304 HA2 -0.05 0.07 0.27 -0.51 4.01 3.79 1lvlA1 GLY 304 HA3 -0.04 -0.09 0.41 -0.51 4.01 3.78 1lvlA1 ASP 305 H -0.02 0.01 0.12 -0.55 8.40 7.97 1lvlA1 ASP 305 HA 0.01 0.25 0.08 -0.75 4.63 4.21 1lvlA1 ASP 305 HB2 0.01 -0.19 -0.06 -0.04 2.71 2.42 1lvlA1 ASP 305 HB3 0.02 0.13 -0.28 -0.04 2.70 2.53 1lvlA1 VAL 306 H 0.01 0.04 -0.17 -0.55 8.24 7.57 1lvlA1 VAL 306 HA 0.04 0.07 0.42 -0.75 4.13 3.91 1lvlA1 VAL 306 HB 0.04 -0.25 0.14 -0.04 2.12 2.02 1lvlA1 VAL 306 HG13 0.05 0.01 -0.15 -0.04 0.97 0.84 1lvlA1 VAL 306 HG23 0.10 -0.00 0.04 -0.04 0.95 1.05 1lvlA1 ALA 307 H 0.01 0.41 -0.62 -0.55 8.40 7.65 1lvlA1 ALA 307 HA 0.01 0.25 0.43 -0.75 4.34 4.28 1lvlA1 ALA 307 HB3 -0.01 0.02 -0.21 -0.04 1.41 1.17 1lvlA1 GLY 308 H 0.01 0.49 -0.58 -0.55 8.43 7.81 1lvlA1 GLY 308 HA2 0.02 0.04 0.32 -0.51 4.01 3.87 1lvlA1 GLY 308 HA3 0.02 -0.02 0.39 -0.51 4.01 3.89 1lvlA1 GLU 309 H 0.02 0.36 0.40 -0.55 8.60 8.83 1lvlA1 GLU 309 HA 0.03 -0.01 0.23 -0.75 4.29 3.79 1lvlA1 GLU 309 HB2 0.04 0.02 -0.07 -0.04 2.09 2.03 1lvlA1 GLU 309 HB3 0.06 -0.02 0.12 -0.04 1.99 2.11 1lvlA1 GLU 309 HG2 0.03 -0.09 0.09 -0.04 2.34 2.33 1lvlA1 GLU 309 HG3 0.03 0.29 0.17 -0.04 2.34 2.79 1lvlA1 PRO 310 HA 0.05 0.08 0.96 -0.51 4.44 5.02 1lvlA1 PRO 310 HB2 0.05 -0.08 0.07 -0.04 2.28 2.28 1lvlA1 PRO 310 HB3 0.06 0.02 0.05 -0.04 2.02 2.11 1lvlA1 PRO 310 HG2 0.09 0.02 0.06 -0.04 2.03 2.16 1lvlA1 PRO 310 HG3 0.07 0.06 0.01 -0.04 2.03 2.12 1lvlA1 PRO 310 HD2 0.09 0.09 0.16 -0.04 3.68 3.98 1lvlA1 PRO 310 HD3 0.07 0.12 0.09 -0.04 3.65 3.89 1lvlA1 MET 311 H 0.05 0.19 0.06 -0.55 8.47 8.22 1lvlA1 MET 311 HA 0.02 0.13 0.59 -0.75 4.52 4.50 1lvlA1 MET 311 HB2 0.06 -0.04 0.18 -0.04 2.15 2.31 1lvlA1 MET 311 HB3 0.05 -0.14 0.09 -0.04 2.03 1.99 1lvlA1 MET 311 HG2 0.02 0.06 -0.05 -0.04 2.63 2.62 1lvlA1 MET 311 HG3 0.03 0.15 -0.06 -0.04 2.56 2.63 1lvlA1 MET 311 HE3 0.02 0.10 -0.04 -0.04 2.10 2.13 1lvlA1 LEU 312 H -0.03 0.63 0.24 -0.55 8.37 8.67 1lvlA1 LEU 312 HA 0.00 0.14 0.95 -0.75 4.35 4.69 1lvlA1 LEU 312 HB2 -0.34 0.00 -0.05 -0.04 1.64 1.22 1lvlA1 LEU 312 HB3 -0.29 -0.08 -0.00 -0.04 1.64 1.22 1lvlA1 LEU 312 HG 0.03 -0.04 -0.56 -0.04 1.64 1.03 1lvlA1 LEU 312 HD13 0.05 0.06 -0.11 -0.04 0.93 0.88 1lvlA1 LEU 312 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 1lvlA1 ALA 313 H -0.03 0.20 0.18 -0.55 8.40 8.21 1lvlA1 ALA 313 HA -0.05 -0.01 0.38 -0.75 4.34 3.90 1lvlA1 ALA 313 HB3 0.05 0.03 0.18 -0.04 1.41 1.62 1lvlA1 HIS 314 H -0.05 0.17 0.00 -0.55 8.41 7.99 1lvlA1 HIS 314 HA 0.02 0.04 0.27 -0.75 4.63 4.22 1lvlA1 HIS 314 HB2 0.05 0.10 0.02 -0.04 3.26 3.40 1lvlA1 HIS 314 HB3 0.04 0.04 0.10 -0.04 3.20 3.34 1lvlA1 HIS 314 HD2 0.06 0.01 -0.04 -0.04 6.97 6.96 1lvlA1 HIS 314 HE1 0.04 -0.04 0.03 -0.04 7.75 7.74 1lvlA1 ARG 315 H -0.27 0.25 -0.53 -0.55 8.46 7.35 1lvlA1 ARG 315 HA 0.12 0.12 0.42 -0.75 4.34 4.25 1lvlA1 ARG 315 HB2 -0.06 -0.05 0.11 -0.04 1.90 1.86 1lvlA1 ARG 315 HB3 -0.06 0.07 0.17 -0.04 1.80 1.93 1lvlA1 ARG 315 HG2 -0.01 -0.06 -0.05 -0.04 1.67 1.51 1lvlA1 ARG 315 HG3 0.26 0.01 0.04 -0.04 1.67 1.94 1lvlA1 ARG 315 HD2 0.07 -0.01 0.09 -0.04 3.22 3.33 1lvlA1 ARG 315 HD3 -0.00 0.04 0.03 -0.04 3.22 3.25 1lvlA1 ALA 316 H -0.07 0.34 0.09 -0.55 8.40 8.21 1lvlA1 ALA 316 HA -0.09 -0.01 0.49 -0.75 4.34 3.98 1lvlA1 ALA 316 HB3 -0.08 -0.02 0.12 -0.04 1.41 1.39 1lvlA1 MET 317 H -0.04 0.52 -0.04 -0.55 8.47 8.36 1lvlA1 MET 317 HA -0.07 0.12 0.26 -0.75 4.52 4.08 1lvlA1 MET 317 HB2 0.03 -0.02 0.06 -0.04 2.15 2.18 1lvlA1 MET 317 HB3 0.03 0.09 -0.02 -0.04 2.03 2.08 1lvlA1 MET 317 HG2 -0.06 0.12 0.05 -0.04 2.63 2.70 1lvlA1 MET 317 HG3 -0.11 -0.21 -0.05 -0.04 2.56 2.15 1lvlA1 MET 317 HE3 0.07 -0.01 -0.00 -0.04 2.10 2.11 1lvlA1 ALA 318 H 0.04 0.34 -0.44 -0.55 8.40 7.79 1lvlA1 ALA 318 HA 0.06 0.07 0.31 -0.75 4.34 4.03 1lvlA1 ALA 318 HB3 0.20 0.02 0.08 -0.04 1.41 1.66 1lvlA1 GLN 319 H -0.08 0.28 -0.26 -0.55 8.47 7.86 1lvlA1 GLN 319 HA -0.20 0.15 0.78 -0.75 4.36 4.33 1lvlA1 GLN 319 HB2 -0.19 -0.08 0.28 -0.04 2.15 2.12 1lvlA1 GLN 319 HB3 -0.19 0.02 0.07 -0.04 2.02 1.87 1lvlA1 GLN 319 HG2 -0.86 0.04 0.06 -0.04 2.40 1.61 1lvlA1 GLN 319 HG3 -0.85 0.08 0.03 -0.04 2.39 1.61 1lvlA1 GLN 319 HE21 -0.24 0.02 -0.03 -0.04 6.97 6.68 1lvlA1 GLN 319 HE22 -0.81 0.05 0.01 -0.04 7.69 6.91 1lvlA1 GLY 320 H -0.08 0.55 0.09 -0.55 8.43 8.44 1lvlA1 GLY 320 HA2 -0.07 0.01 0.38 -0.51 4.01 3.82 1lvlA1 GLY 320 HA3 -0.07 0.12 0.33 -0.51 4.01 3.89 1lvlA1 GLU 321 H -0.03 0.45 -0.09 -0.55 8.60 8.38 1lvlA1 GLU 321 HA -0.05 0.09 0.27 -0.75 4.29 3.84 1lvlA1 GLU 321 HB2 -0.02 0.00 0.07 -0.04 2.09 2.11 1lvlA1 GLU 321 HB3 -0.00 0.10 0.11 -0.04 1.99 2.15 1lvlA1 GLU 321 HG2 0.02 0.03 -0.09 -0.04 2.34 2.26 1lvlA1 GLU 321 HG3 -0.01 0.01 -0.34 -0.04 2.34 1.97 1lvlA1 MET 322 H -0.03 0.18 -0.69 -0.55 8.47 7.39 1lvlA1 MET 322 HA -0.02 0.02 0.15 -0.75 4.52 3.92 1lvlA1 MET 322 HB2 0.07 0.06 0.06 -0.04 2.15 2.29 1lvlA1 MET 322 HB3 -0.00 0.09 0.01 -0.04 2.03 2.09 1lvlA1 MET 322 HG2 0.02 0.02 -0.18 -0.04 2.63 2.44 1lvlA1 MET 322 HG3 0.06 -0.03 -0.06 -0.04 2.56 2.48 1lvlA1 MET 322 HE3 0.02 0.03 -0.10 -0.04 2.10 2.00 1lvlA1 VAL 323 H -0.10 0.59 -0.05 -0.55 8.24 8.13 1lvlA1 VAL 323 HA -0.28 0.06 0.50 -0.75 4.13 3.65 1lvlA1 VAL 323 HB -0.15 0.10 0.17 -0.04 2.12 2.20 1lvlA1 VAL 323 HG13 -0.49 -0.02 -0.14 -0.04 0.97 0.27 1lvlA1 VAL 323 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 1lvlA1 ALA 324 H -0.16 0.51 -0.16 -0.55 8.40 8.05 1lvlA1 ALA 324 HA -0.23 -0.03 0.17 -0.75 4.34 3.51 1lvlA1 ALA 324 HB3 -0.11 0.05 0.03 -0.04 1.41 1.34 1lvlA1 GLU 325 H -0.10 0.39 -0.19 -0.55 8.60 8.14 1lvlA1 GLU 325 HA -0.08 0.03 0.19 -0.75 4.29 3.67 1lvlA1 GLU 325 HB2 -0.05 0.08 -0.03 -0.04 2.09 2.05 1lvlA1 GLU 325 HB3 -0.04 -0.07 -0.03 -0.04 1.99 1.81 1lvlA1 GLU 325 HG2 -0.05 -0.02 -0.02 -0.04 2.34 2.21 1lvlA1 GLU 325 HG3 -0.05 0.34 0.08 -0.04 2.34 2.67 1lvlA1 ILE 326 H -0.17 0.43 -0.28 -0.55 8.25 7.67 1lvlA1 ILE 326 HA -0.07 0.40 0.44 -0.75 4.18 4.20 1lvlA1 ILE 326 HB -0.31 0.05 0.16 -0.04 1.89 1.75 1lvlA1 ILE 326 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.42 1lvlA1 ILE 326 HG13 -0.07 0.31 0.10 -0.04 1.21 1.51 1lvlA1 ILE 326 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 1lvlA1 ILE 326 HD13 0.05 -0.06 -0.07 -0.04 0.88 0.75 1lvlA1 ILE 327 H -0.39 0.57 -0.05 -0.55 8.25 7.82 1lvlA1 ILE 327 HA -0.37 -0.03 0.35 -0.75 4.18 3.38 1lvlA1 ILE 327 HB -0.38 0.16 0.08 -0.04 1.89 1.72 1lvlA1 ILE 327 HG12 -1.19 -0.05 -0.03 -0.04 1.49 0.18 1lvlA1 ILE 327 HG13 -1.05 0.08 -0.02 -0.04 1.21 0.18 1lvlA1 ILE 327 HG23 -0.35 -0.03 -0.13 -0.04 0.93 0.38 1lvlA1 ILE 327 HD13 -0.71 -0.03 -0.16 -0.04 0.88 -0.07 1lvlA1 ALA 328 H -0.16 0.45 -0.22 -0.55 8.40 7.92 1lvlA1 ALA 328 HA -0.07 0.05 0.52 -0.75 4.34 4.09 1lvlA1 ALA 328 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.39 1lvlA1 GLY 329 H -0.07 0.56 -0.61 -0.55 8.43 7.77 1lvlA1 GLY 329 HA2 -0.01 -0.06 0.30 -0.51 4.01 3.73 1lvlA1 GLY 329 HA3 -0.02 0.10 0.70 -0.51 4.01 4.29 1lvlA1 LYS 330 H -0.04 0.37 -0.18 -0.55 8.42 8.02 1lvlA1 LYS 330 HA -0.01 -0.05 0.29 -0.75 4.32 3.79 1lvlA1 LYS 330 HB2 -0.03 0.07 -0.08 -0.04 1.87 1.79 1lvlA1 LYS 330 HB3 -0.01 -0.02 -0.12 -0.04 1.79 1.60 1lvlA1 LYS 330 HG2 -0.01 -0.05 0.00 -0.04 1.46 1.36 1lvlA1 LYS 330 HG3 -0.02 0.05 -0.02 -0.04 1.46 1.42 1lvlA1 LYS 330 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 1lvlA1 LYS 330 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 1lvlA1 LYS 330 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1lvlA1 LYS 330 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1lvlA1 ALA 331 H 0.01 0.07 0.18 -0.55 8.40 8.11 1lvlA1 ALA 331 HA 0.02 0.12 0.69 -0.75 4.34 4.42 1lvlA1 ALA 331 HB3 0.02 -0.01 0.13 -0.04 1.41 1.51 1lvlA1 ARG 332 H 0.04 0.27 0.21 -0.55 8.46 8.42 1lvlA1 ARG 332 HA 0.03 0.14 0.67 -0.75 4.34 4.43 1lvlA1 ARG 332 HB2 0.03 0.07 -0.09 -0.04 1.90 1.86 1lvlA1 ARG 332 HB3 0.05 -0.13 0.02 -0.04 1.80 1.71 1lvlA1 ARG 332 HG2 0.00 0.01 -0.76 -0.04 1.67 0.88 1lvlA1 ARG 332 HG3 -0.00 0.04 -0.19 -0.04 1.67 1.47 1lvlA1 ARG 332 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1lvlA1 ARG 332 HD3 0.01 0.00 -0.12 -0.04 3.22 3.07 1lvlA1 ARG 333 H 0.08 0.25 -0.00 -0.55 8.46 8.23 1lvlA1 ARG 333 HA 0.11 0.10 0.38 -0.75 4.34 4.17 1lvlA1 ARG 333 HB2 0.06 0.16 0.05 -0.04 1.90 2.13 1lvlA1 ARG 333 HB3 0.05 -0.04 -0.13 -0.04 1.80 1.65 1lvlA1 ARG 333 HG2 0.06 0.01 -0.33 -0.04 1.67 1.37 1lvlA1 ARG 333 HG3 0.08 -0.05 -0.05 -0.04 1.67 1.61 1lvlA1 ARG 333 HD2 0.05 -0.05 -0.03 -0.04 3.22 3.15 1lvlA1 ARG 333 HD3 0.04 0.02 -0.06 -0.04 3.22 3.18 1lvlA1 PHE 334 H 0.24 0.65 0.25 -0.55 8.34 8.93 1lvlA1 PHE 334 HA 0.03 0.03 0.61 -0.75 4.62 4.54 1lvlA1 PHE 334 HB2 0.04 0.01 0.15 -0.04 3.15 3.30 1lvlA1 PHE 334 HB3 0.04 0.01 0.30 -0.04 3.06 3.36 1lvlA1 PHE 334 HD2 0.03 0.04 0.02 -0.04 7.28 7.32 1lvlA1 PHE 334 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.27 1lvlA1 PHE 334 HZ 0.02 -0.10 -0.01 -0.04 7.32 7.19 1lvlA1 GLU 335 H -0.06 0.33 0.06 -0.55 8.60 8.38 1lvlA1 GLU 335 HA -0.16 0.13 0.44 -0.75 4.29 3.94 1lvlA1 GLU 335 HB2 -0.04 0.02 0.16 -0.04 2.09 2.19 1lvlA1 GLU 335 HB3 -0.02 -0.00 0.13 -0.04 1.99 2.05 1lvlA1 GLU 335 HG2 0.01 -0.03 -0.09 -0.04 2.34 2.19 1lvlA1 GLU 335 HG3 0.02 -0.05 -0.49 -0.04 2.34 1.79 1lvlA1 PRO 336 HA -0.13 0.11 0.59 -0.51 4.44 4.50 1lvlA1 PRO 336 HB2 -0.13 -0.03 -0.04 -0.04 2.28 2.04 1lvlA1 PRO 336 HB3 -0.23 0.03 0.09 -0.04 2.02 1.87 1lvlA1 PRO 336 HG2 -0.33 0.01 -0.14 -0.04 2.03 1.52 1lvlA1 PRO 336 HG3 -0.79 0.00 -0.06 -0.04 2.03 1.14 1lvlA1 PRO 336 HD2 -0.73 0.19 -0.15 -0.04 3.68 2.94 1lvlA1 PRO 336 HD3 -1.41 0.07 -0.08 -0.04 3.65 2.18 1lvlA1 ALA 337 H -0.03 0.12 0.14 -0.55 8.40 8.08 1lvlA1 ALA 337 HA -0.02 0.19 0.64 -0.75 4.34 4.41 1lvlA1 ALA 337 HB3 0.02 0.02 -0.02 -0.04 1.41 1.39 1lvlA1 ALA 338 H -0.01 0.19 -0.02 -0.55 8.40 8.01 1lvlA1 ALA 338 HA 0.02 0.14 0.36 -0.75 4.34 4.10 1lvlA1 ALA 338 HB3 0.06 0.01 -0.18 -0.04 1.41 1.26 1lvlA1 ILE 339 H 0.07 0.29 0.03 -0.55 8.25 8.08 1lvlA1 ILE 339 HA 0.13 0.13 0.85 -0.75 4.18 4.54 1lvlA1 ILE 339 HB 0.10 -0.00 0.12 -0.04 1.89 2.07 1lvlA1 ILE 339 HG12 0.13 0.04 -0.09 -0.04 1.49 1.53 1lvlA1 ILE 339 HG13 0.04 -0.05 -0.34 -0.04 1.21 0.82 1lvlA1 ILE 339 HG23 0.17 0.02 -0.08 -0.04 0.93 1.00 1lvlA1 ILE 339 HD13 0.16 0.01 -0.02 -0.04 0.88 0.99 1lvlA1 ALA 340 H 0.11 0.17 0.06 -0.55 8.40 8.20 1lvlA1 ALA 340 HA 0.10 0.14 0.64 -0.75 4.34 4.45 1lvlA1 ALA 340 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 1lvlA1 ALA 341 H 0.08 0.63 0.41 -0.55 8.40 8.97 1lvlA1 ALA 341 HA 0.12 0.12 0.96 -0.75 4.34 4.79 1lvlA1 ALA 341 HB3 0.11 0.01 0.05 -0.04 1.41 1.53 1lvlA1 VAL 342 H -0.01 0.21 0.16 -0.55 8.24 8.05 1lvlA1 VAL 342 HA -0.13 0.30 1.09 -0.75 4.13 4.64 1lvlA1 VAL 342 HB 0.01 -0.06 0.05 -0.04 2.12 2.07 1lvlA1 VAL 342 HG13 -0.61 0.01 -0.10 -0.04 0.97 0.23 1lvlA1 VAL 342 HG23 -0.08 -0.00 -0.23 -0.04 0.95 0.61 1lvlA1 CYS 343 H -0.19 0.70 0.31 -0.55 8.50 8.77 1lvlA1 CYS 343 HA -0.03 0.13 0.92 -0.75 4.58 4.85 1lvlA1 CYS 343 HB2 0.01 -0.02 0.15 -0.04 2.97 3.07 1lvlA1 CYS 343 HB3 0.12 -0.00 0.05 -0.04 2.97 3.09 1lvlA1 PHE 344 H 0.35 0.16 0.01 -0.55 8.34 8.31 1lvlA1 PHE 344 HA 0.02 0.16 0.70 -0.75 4.62 4.74 1lvlA1 PHE 344 HB2 0.06 -0.03 0.13 -0.04 3.15 3.27 1lvlA1 PHE 344 HB3 0.05 0.09 0.15 -0.04 3.06 3.30 1lvlA1 PHE 344 HD2 0.02 0.02 -0.04 -0.04 7.28 7.24 1lvlA1 PHE 344 HE2 -0.00 -0.01 -0.07 -0.04 7.38 7.26 1lvlA1 PHE 344 HZ -0.01 0.01 -0.07 -0.04 7.32 7.20 1lvlA1 THR 345 H 0.02 0.19 -0.66 -0.55 8.28 7.28 1lvlA1 THR 345 HA 0.09 0.12 0.53 -0.75 4.39 4.36 1lvlA1 THR 345 HB 0.04 0.11 -0.09 -0.04 4.32 4.34 1lvlA1 THR 345 HG23 0.10 -0.05 -0.16 -0.04 1.22 1.07 1lvlA1 ASP 346 H 0.03 0.19 -0.00 -0.55 8.40 8.07 1lvlA1 ASP 346 HA 0.02 0.06 0.75 -0.75 4.63 4.71 1lvlA1 ASP 346 HB2 0.02 0.00 -0.03 -0.04 2.71 2.67 1lvlA1 ASP 346 HB3 0.01 0.02 0.15 -0.04 2.70 2.84 1lvlA1 PRO 347 HA -0.00 0.09 0.23 -0.51 4.44 4.24 1lvlA1 PRO 347 HB2 -0.00 -0.08 -0.12 -0.04 2.28 2.03 1lvlA1 PRO 347 HB3 0.01 0.05 -0.15 -0.04 2.02 1.89 1lvlA1 PRO 347 HG2 -0.00 -0.06 -0.22 -0.04 2.03 1.71 1lvlA1 PRO 347 HG3 0.02 0.13 -0.17 -0.04 2.03 1.97 1lvlA1 PRO 347 HD2 0.02 0.14 0.32 -0.04 3.68 4.12 1lvlA1 PRO 347 HD3 0.02 0.10 -0.22 -0.04 3.65 3.51 1lvlA1 GLU 348 H -0.04 0.46 0.18 -0.55 8.60 8.65 1lvlA1 GLU 348 HA -0.09 0.15 0.67 -0.75 4.29 4.26 1lvlA1 GLU 348 HB2 -0.12 -0.06 0.04 -0.04 2.09 1.91 1lvlA1 GLU 348 HB3 -0.26 0.01 0.02 -0.04 1.99 1.72 1lvlA1 GLU 348 HG2 -0.09 0.14 0.06 -0.04 2.34 2.41 1lvlA1 GLU 348 HG3 -0.05 -0.02 0.12 -0.04 2.34 2.36 1lvlA1 VAL 349 H -0.13 0.30 0.42 -0.55 8.24 8.28 1lvlA1 VAL 349 HA -0.13 0.34 0.91 -0.75 4.13 4.50 1lvlA1 VAL 349 HB -0.13 -0.13 0.04 -0.04 2.12 1.86 1lvlA1 VAL 349 HG13 -0.31 0.01 -0.08 -0.04 0.97 0.54 1lvlA1 VAL 349 HG23 -0.06 0.04 -0.14 -0.04 0.95 0.75 1lvlA1 VAL 350 H -0.12 0.59 0.35 -0.55 8.24 8.52 1lvlA1 VAL 350 HA -0.07 0.22 0.93 -0.75 4.13 4.46 1lvlA1 VAL 350 HB 0.13 -0.04 0.02 -0.04 2.12 2.19 1lvlA1 VAL 350 HG13 0.18 -0.00 -0.20 -0.04 0.97 0.90 1lvlA1 VAL 350 HG23 -0.07 0.02 -0.35 -0.04 0.95 0.51 1lvlA1 VAL 351 H -0.01 0.55 0.34 -0.55 8.24 8.57 1lvlA1 VAL 351 HA -0.04 0.18 0.99 -0.75 4.13 4.51 1lvlA1 VAL 351 HB 0.03 -0.04 0.09 -0.04 2.12 2.17 1lvlA1 VAL 351 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 1lvlA1 VAL 351 HG23 -0.47 -0.02 -0.14 -0.04 0.95 0.28 1lvlA1 VAL 352 H 0.04 0.90 0.26 -0.55 8.24 8.89 1lvlA1 VAL 352 HA 0.10 0.08 0.84 -0.75 4.13 4.40 1lvlA1 VAL 352 HB 0.22 0.02 0.05 -0.04 2.12 2.37 1lvlA1 VAL 352 HG13 0.17 -0.00 -0.27 -0.04 0.97 0.82 1lvlA1 VAL 352 HG23 0.24 -0.05 -0.21 -0.04 0.95 0.89 1lvlA1 GLY 353 H 0.07 0.09 0.04 -0.55 8.43 8.08 1lvlA1 GLY 353 HA2 0.05 0.10 0.35 -0.51 4.01 4.00 1lvlA1 GLY 353 HA3 0.05 0.21 0.69 -0.51 4.01 4.45 1lvlA1 LYS 354 H -0.01 0.60 0.23 -0.55 8.42 8.69 1lvlA1 LYS 354 HA 0.01 -0.01 0.46 -0.75 4.32 4.04 1lvlA1 LYS 354 HB2 -0.03 0.06 -0.02 -0.04 1.87 1.84 1lvlA1 LYS 354 HB3 -0.02 0.07 -0.15 -0.04 1.79 1.64 1lvlA1 LYS 354 HG2 0.00 -0.08 -0.09 -0.04 1.46 1.25 1lvlA1 LYS 354 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 1lvlA1 LYS 354 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 1lvlA1 LYS 354 HD3 -0.01 -0.01 -0.12 -0.04 1.68 1.49 1lvlA1 LYS 354 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.96 1lvlA1 LYS 354 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 1lvlA1 THR 355 H 0.03 0.07 0.13 -0.55 8.28 7.96 1lvlA1 THR 355 HA -0.00 0.23 0.62 -0.75 4.39 4.48 1lvlA1 THR 355 HB 0.05 -0.05 0.11 -0.04 4.32 4.39 1lvlA1 THR 355 HG23 0.09 0.05 0.00 -0.04 1.22 1.32 1lvlA1 PRO 356 HA -0.03 0.15 0.33 -0.51 4.44 4.37 1lvlA1 PRO 356 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.28 1lvlA1 PRO 356 HB3 -0.03 0.13 0.03 -0.04 2.02 2.11 1lvlA1 PRO 356 HG2 -0.01 0.03 0.03 -0.04 2.03 2.04 1lvlA1 PRO 356 HG3 -0.03 0.13 -0.01 -0.04 2.03 2.07 1lvlA1 PRO 356 HD2 0.02 -0.01 0.15 -0.04 3.68 3.80 1lvlA1 PRO 356 HD3 0.00 0.18 0.12 -0.04 3.65 3.91 1lvlA1 GLU 357 H 0.01 0.10 -0.11 -0.55 8.60 8.06 1lvlA1 GLU 357 HA 0.00 0.11 0.25 -0.75 4.29 3.90 1lvlA1 GLU 357 HB2 0.02 -0.03 0.07 -0.04 2.09 2.12 1lvlA1 GLU 357 HB3 0.02 0.10 0.04 -0.04 1.99 2.11 1lvlA1 GLU 357 HG2 0.03 0.04 0.06 -0.04 2.34 2.43 1lvlA1 GLU 357 HG3 0.04 -0.10 0.08 -0.04 2.34 2.32 1lvlA1 GLN 358 H 0.02 -0.00 -0.28 -0.55 8.47 7.66 1lvlA1 GLN 358 HA 0.01 0.05 0.26 -0.75 4.36 3.93 1lvlA1 GLN 358 HB2 0.01 0.05 0.13 -0.04 2.15 2.30 1lvlA1 GLN 358 HB3 0.01 0.08 0.03 -0.04 2.02 2.10 1lvlA1 GLN 358 HG2 0.02 0.08 0.04 -0.04 2.40 2.50 1lvlA1 GLN 358 HG3 0.03 -0.11 0.07 -0.04 2.39 2.34 1lvlA1 GLN 358 HE21 0.04 0.12 -0.04 -0.04 6.97 7.05 1lvlA1 GLN 358 HE22 0.02 0.07 0.00 -0.04 7.69 7.74 1lvlA1 ALA 359 H -0.01 0.53 -0.24 -0.55 8.40 8.13 1lvlA1 ALA 359 HA -0.02 0.02 0.29 -0.75 4.34 3.88 1lvlA1 ALA 359 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 1lvlA1 SER 360 H -0.01 0.50 -0.18 -0.55 8.46 8.23 1lvlA1 SER 360 HA -0.01 0.09 0.49 -0.75 4.49 4.30 1lvlA1 SER 360 HB2 -0.01 0.09 0.16 -0.04 3.95 4.16 1lvlA1 SER 360 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.86 1lvlA1 GLN 361 H -0.00 0.51 0.01 -0.55 8.47 8.44 1lvlA1 GLN 361 HA -0.00 0.01 0.33 -0.75 4.36 3.94 1lvlA1 GLN 361 HB2 0.00 0.10 0.14 -0.04 2.15 2.35 1lvlA1 GLN 361 HB3 0.00 -0.03 0.03 -0.04 2.02 1.99 1lvlA1 GLN 361 HG2 0.00 0.16 -0.15 -0.04 2.40 2.37 1lvlA1 GLN 361 HG3 0.01 -0.07 -0.05 -0.04 2.39 2.24 1lvlA1 GLN 361 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1lvlA1 GLN 361 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 1lvlA1 GLN 362 H -0.00 0.46 -0.17 -0.55 8.47 8.21 1lvlA1 GLN 362 HA -0.00 0.06 0.40 -0.75 4.36 4.06 1lvlA1 GLN 362 HB2 -0.01 0.03 0.03 -0.04 2.15 2.17 1lvlA1 GLN 362 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.06 1lvlA1 GLN 362 HG2 0.00 -0.02 0.01 -0.04 2.40 2.35 1lvlA1 GLN 362 HG3 0.00 -0.05 -0.05 -0.04 2.39 2.25 1lvlA1 GLN 362 HE21 0.01 -0.15 -0.02 -0.04 6.97 6.77 1lvlA1 GLN 362 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1lvlA1 GLY 363 H -0.01 0.43 -0.73 -0.55 8.43 7.57 1lvlA1 GLY 363 HA2 -0.01 0.06 0.31 -0.51 4.01 3.85 1lvlA1 GLY 363 HA3 -0.01 -0.02 0.37 -0.51 4.01 3.85 1lvlA1 LEU 364 H -0.02 0.49 0.13 -0.55 8.37 8.42 1lvlA1 LEU 364 HA -0.02 0.15 0.89 -0.75 4.35 4.61 1lvlA1 LEU 364 HB2 -0.03 0.00 -0.02 -0.04 1.64 1.56 1lvlA1 LEU 364 HB3 -0.03 -0.08 -0.03 -0.04 1.64 1.46 1lvlA1 LEU 364 HG -0.02 0.13 -0.49 -0.04 1.64 1.22 1lvlA1 LEU 364 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 1lvlA1 LEU 364 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1lvlA1 ASP 365 H -0.03 0.16 0.15 -0.55 8.40 8.14 1lvlA1 ASP 365 HA -0.03 0.16 0.90 -0.75 4.63 4.90 1lvlA1 ASP 365 HB2 -0.03 0.04 0.06 -0.04 2.71 2.73 1lvlA1 ASP 365 HB3 -0.03 0.07 0.03 -0.04 2.70 2.73 1lvlA1 CYS 366 H -0.04 0.23 0.13 -0.55 8.50 8.27 1lvlA1 CYS 366 HA -0.06 0.22 1.09 -0.75 4.58 5.07 1lvlA1 CYS 366 HB2 -0.05 -0.01 -0.10 -0.04 2.97 2.77 1lvlA1 CYS 366 HB3 -0.06 0.07 -0.29 -0.04 2.97 2.65 1lvlA1 ILE 367 H -0.07 0.68 0.35 -0.55 8.25 8.66 1lvlA1 ILE 367 HA -0.04 0.17 0.81 -0.75 4.18 4.37 1lvlA1 ILE 367 HB -0.04 -0.12 0.06 -0.04 1.89 1.76 1lvlA1 ILE 367 HG12 -0.04 0.07 -0.04 -0.04 1.49 1.43 1lvlA1 ILE 367 HG13 -0.07 -0.03 -0.08 -0.04 1.21 0.99 1lvlA1 ILE 367 HG23 -0.01 0.04 -0.01 -0.04 0.93 0.91 1lvlA1 ILE 367 HD13 -0.01 0.03 -0.10 -0.04 0.88 0.76 1lvlA1 VAL 368 H -0.05 0.31 0.12 -0.55 8.24 8.06 1lvlA1 VAL 368 HA -0.10 0.33 0.97 -0.75 4.13 4.58 1lvlA1 VAL 368 HB -0.06 0.00 0.13 -0.04 2.12 2.15 1lvlA1 VAL 368 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.72 1lvlA1 VAL 368 HG23 -0.07 -0.03 -0.17 -0.04 0.95 0.65 1lvlA1 ALA 369 H -0.10 0.42 0.26 -0.55 8.40 8.43 1lvlA1 ALA 369 HA -0.05 0.20 0.94 -0.75 4.34 4.67 1lvlA1 ALA 369 HB3 -0.03 0.02 0.01 -0.04 1.41 1.36 1lvlA1 GLN 370 H -0.03 0.28 0.24 -0.55 8.47 8.42 1lvlA1 GLN 370 HA 0.06 0.36 1.16 -0.75 4.36 5.18 1lvlA1 GLN 370 HB2 -0.19 -0.01 -0.19 -0.04 2.15 1.72 1lvlA1 GLN 370 HB3 -0.16 -0.01 0.01 -0.04 2.02 1.81 1lvlA1 GLN 370 HG2 -0.16 -0.01 -0.38 -0.04 2.40 1.81 1lvlA1 GLN 370 HG3 -0.20 -0.01 -0.14 -0.04 2.39 1.99 1lvlA1 GLN 370 HE21 -0.69 0.00 -0.11 -0.04 6.97 6.12 1lvlA1 GLN 370 HE22 -0.69 -0.02 -0.15 -0.04 7.69 6.80 1lvlA1 PHE 371 H 0.18 0.58 0.37 -0.55 8.34 8.92 1lvlA1 PHE 371 HA -0.02 0.20 0.71 -0.75 4.62 4.75 1lvlA1 PHE 371 HB2 0.02 -0.01 -0.13 -0.04 3.15 2.98 1lvlA1 PHE 371 HB3 0.01 0.03 0.19 -0.04 3.06 3.25 1lvlA1 PHE 371 HD2 -0.01 -0.06 -0.23 -0.04 7.28 6.94 1lvlA1 PHE 371 HE2 0.09 -0.13 -0.22 -0.04 7.38 7.09 1lvlA1 PHE 371 HZ 0.10 0.26 -0.06 -0.04 7.32 7.58 1lvlA1 PRO 372 HA -0.18 0.14 1.01 -0.51 4.44 4.90 1lvlA1 PRO 372 HB2 -0.09 -0.12 0.05 -0.04 2.28 2.09 1lvlA1 PRO 372 HB3 -0.09 0.08 0.07 -0.04 2.02 2.04 1lvlA1 PRO 372 HG2 -0.42 -0.04 0.05 -0.04 2.03 1.58 1lvlA1 PRO 372 HG3 -0.23 0.12 0.03 -0.04 2.03 1.91 1lvlA1 PRO 372 HD2 -0.72 0.13 0.21 -0.04 3.68 3.26 1lvlA1 PRO 372 HD3 -0.24 0.18 -0.03 -0.04 3.65 3.51 1lvlA1 PHE 373 H -0.03 0.52 0.34 -0.55 8.34 8.61 1lvlA1 PHE 373 HA 0.16 0.10 0.36 -0.75 4.62 4.49 1lvlA1 PHE 373 HB2 0.06 -0.05 0.11 -0.04 3.15 3.23 1lvlA1 PHE 373 HB3 0.06 0.00 0.08 -0.04 3.06 3.16 1lvlA1 PHE 373 HD2 0.09 -0.00 -0.02 -0.04 7.28 7.30 1lvlA1 PHE 373 HE2 0.04 0.09 -0.03 -0.04 7.38 7.44 1lvlA1 PHE 373 HZ 0.06 -0.03 -0.13 -0.04 7.32 7.18 1lvlA1 ALA 374 H 0.05 0.10 -0.19 -0.55 8.40 7.82 1lvlA1 ALA 374 HA 0.09 0.14 0.50 -0.75 4.34 4.32 1lvlA1 ALA 374 HB3 0.03 0.02 0.04 -0.04 1.41 1.45 1lvlA1 ALA 375 H 0.01 0.14 -0.36 -0.55 8.40 7.64 1lvlA1 ALA 375 HA 0.09 0.17 0.60 -0.75 4.34 4.45 1lvlA1 ALA 375 HB3 -0.12 0.06 0.08 -0.04 1.41 1.39 1lvlA1 ASN 376 H 0.18 0.43 -0.47 -0.55 8.53 8.12 1lvlA1 ASN 376 HA 0.21 0.12 0.84 -0.75 4.76 5.18 1lvlA1 ASN 376 HB2 0.50 0.08 -0.10 -0.04 2.88 3.32 1lvlA1 ASN 376 HB3 0.35 0.17 0.14 -0.04 2.79 3.40 1lvlA1 ASN 376 HD21 0.04 0.08 -0.08 -0.04 7.03 7.03 1lvlA1 ASN 376 HD22 0.14 0.04 -0.00 -0.04 7.74 7.88 1lvlA1 GLY 377 H 0.07 0.17 0.06 -0.55 8.43 8.19 1lvlA1 GLY 377 HA2 0.06 0.16 0.34 -0.51 4.01 4.06 1lvlA1 GLY 377 HA3 0.05 0.08 0.28 -0.51 4.01 3.91 1lvlA1 ARG 378 H -0.06 0.04 -0.16 -0.55 8.46 7.73 1lvlA1 ARG 378 HA -0.07 0.17 0.37 -0.75 4.34 4.05 1lvlA1 ARG 378 HB2 -0.12 0.02 -0.45 -0.04 1.90 1.32 1lvlA1 ARG 378 HB3 -0.08 -0.11 -0.25 -0.04 1.80 1.32 1lvlA1 ARG 378 HG2 -0.10 -0.31 0.01 -0.04 1.67 1.23 1lvlA1 ARG 378 HG3 -0.10 0.05 -0.22 -0.04 1.67 1.36 1lvlA1 ARG 378 HD2 -0.07 -0.05 0.08 -0.04 3.22 3.13 1lvlA1 ARG 378 HD3 -0.09 0.42 0.13 -0.04 3.22 3.64 1lvlA1 ALA 379 H -0.06 0.02 -0.21 -0.55 8.40 7.60 1lvlA1 ALA 379 HA -0.12 0.03 0.35 -0.75 4.34 3.86 1lvlA1 ALA 379 HB3 0.01 0.06 0.07 -0.04 1.41 1.51 1lvlA1 MET 380 H 0.03 0.35 -0.34 -0.55 8.47 7.96 1lvlA1 MET 380 HA 0.02 -0.05 0.39 -0.75 4.52 4.13 1lvlA1 MET 380 HB2 0.03 0.11 0.14 -0.04 2.15 2.39 1lvlA1 MET 380 HB3 0.03 -0.02 0.03 -0.04 2.03 2.02 1lvlA1 MET 380 HG2 0.05 -0.06 0.01 -0.04 2.63 2.59 1lvlA1 MET 380 HG3 0.07 0.22 0.06 -0.04 2.56 2.86 1lvlA1 MET 380 HE3 0.08 -0.03 -0.27 -0.04 2.10 1.84 1lvlA1 SER 381 H -0.01 0.59 0.13 -0.55 8.46 8.62 1lvlA1 SER 381 HA 0.00 0.03 0.51 -0.75 4.49 4.28 1lvlA1 SER 381 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.95 1lvlA1 SER 381 HB3 -0.01 -0.05 0.15 -0.04 3.93 3.98 1lvlA1 LEU 382 H -0.02 0.35 -0.47 -0.55 8.37 7.68 1lvlA1 LEU 382 HA -0.01 0.10 0.36 -0.75 4.35 4.05 1lvlA1 LEU 382 HB2 -0.05 0.10 -0.01 -0.04 1.64 1.64 1lvlA1 LEU 382 HB3 -0.05 -0.03 0.01 -0.04 1.64 1.53 1lvlA1 LEU 382 HG -0.04 -0.04 -0.04 -0.04 1.64 1.48 1lvlA1 LEU 382 HD13 -0.03 0.01 -0.12 -0.04 0.93 0.75 1lvlA1 LEU 382 HD23 -0.09 -0.03 -0.16 -0.04 0.89 0.57 1lvlA1 GLU 383 H 0.00 0.46 -0.35 -0.55 8.60 8.17 1lvlA1 GLU 383 HA 0.01 0.04 0.30 -0.75 4.29 3.90 1lvlA1 GLU 383 HB2 0.00 0.18 0.05 -0.04 2.09 2.28 1lvlA1 GLU 383 HB3 0.01 -0.07 0.24 -0.04 1.99 2.13 1lvlA1 GLU 383 HG2 0.02 -0.00 0.05 -0.04 2.34 2.37 1lvlA1 GLU 383 HG3 0.02 0.06 -0.12 -0.04 2.34 2.25 1lvlA1 SER 384 H -0.01 0.47 -0.32 -0.55 8.46 8.06 1lvlA1 SER 384 HA -0.01 0.02 0.27 -0.75 4.49 4.01 1lvlA1 SER 384 HB2 0.03 0.03 -0.35 -0.04 3.95 3.62 1lvlA1 SER 384 HB3 0.04 -0.06 -0.10 -0.04 3.93 3.77 1lvlA1 LYS 385 H 0.02 0.46 0.36 -0.55 8.42 8.71 1lvlA1 LYS 385 HA 0.04 0.02 0.40 -0.75 4.32 4.02 1lvlA1 LYS 385 HB2 0.00 -0.05 0.14 -0.04 1.87 1.91 1lvlA1 LYS 385 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 1lvlA1 LYS 385 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.40 1lvlA1 LYS 385 HG3 0.02 0.05 0.10 -0.04 1.46 1.58 1lvlA1 LYS 385 HD2 0.00 0.11 -0.31 -0.04 1.69 1.46 1lvlA1 LYS 385 HD3 0.00 -0.09 -0.12 -0.04 1.68 1.42 1lvlA1 LYS 385 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1lvlA1 LYS 385 HE3 0.01 0.07 0.09 -0.04 2.99 3.11 1lvlA1 SER 386 H 0.07 0.11 0.04 -0.55 8.46 8.13 1lvlA1 SER 386 HA 0.21 -0.04 0.37 -0.75 4.49 4.28 1lvlA1 SER 386 HB2 0.08 0.05 0.08 -0.04 3.95 4.12 1lvlA1 SER 386 HB3 0.10 -0.05 0.09 -0.04 3.93 4.03 1lvlA1 GLY 387 H 0.24 0.15 0.22 -0.55 8.43 8.50 1lvlA1 GLY 387 HA2 0.14 0.06 0.27 -0.51 4.01 3.98 1lvlA1 GLY 387 HA3 0.05 0.19 0.38 -0.51 4.01 4.12 1lvlA1 PHE 388 H -0.35 0.49 0.46 -0.55 8.34 8.38 1lvlA1 PHE 388 HA -0.53 0.03 1.03 -0.75 4.62 4.40 1lvlA1 PHE 388 HB2 -0.13 0.03 -0.14 -0.04 3.15 2.86 1lvlA1 PHE 388 HB3 -0.13 0.02 -0.34 -0.04 3.06 2.56 1lvlA1 PHE 388 HD2 -0.04 0.01 -0.40 -0.04 7.28 6.80 1lvlA1 PHE 388 HE2 -0.02 0.12 -0.23 -0.04 7.38 7.20 1lvlA1 PHE 388 HZ -0.02 -0.14 -0.36 -0.04 7.32 6.76 1lvlA1 VAL 389 H 0.10 0.56 0.40 -0.55 8.24 8.75 1lvlA1 VAL 389 HA 0.08 0.16 1.07 -0.75 4.13 4.69 1lvlA1 VAL 389 HB 0.20 0.02 0.01 -0.04 2.12 2.31 1lvlA1 VAL 389 HG13 0.42 0.00 -0.17 -0.04 0.97 1.18 1lvlA1 VAL 389 HG23 0.12 -0.03 -0.16 -0.04 0.95 0.85 1lvlA1 ARG 390 H 0.18 0.72 0.47 -0.55 8.46 9.27 1lvlA1 ARG 390 HA 0.09 0.36 1.05 -0.75 4.34 5.09 1lvlA1 ARG 390 HB2 0.50 -0.07 -0.20 -0.04 1.90 2.09 1lvlA1 ARG 390 HB3 0.15 -0.06 0.03 -0.04 1.80 1.88 1lvlA1 ARG 390 HG2 -0.04 0.13 -0.10 -0.04 1.67 1.62 1lvlA1 ARG 390 HG3 -0.01 0.04 -0.11 -0.04 1.67 1.55 1lvlA1 ARG 390 HD2 0.02 -0.03 -0.14 -0.04 3.22 3.03 1lvlA1 ARG 390 HD3 -0.02 0.01 -0.11 -0.04 3.22 3.06 1lvlA1 VAL 391 H -0.13 0.60 0.42 -0.55 8.24 8.57 1lvlA1 VAL 391 HA -0.88 0.24 1.01 -0.75 4.13 3.75 1lvlA1 VAL 391 HB -0.73 -0.01 -0.15 -0.04 2.12 1.19 1lvlA1 VAL 391 HG13 -0.17 0.03 -0.12 -0.04 0.97 0.67 1lvlA1 VAL 391 HG23 -0.85 0.01 -0.08 -0.04 0.95 -0.01 1lvlA1 VAL 392 H -0.54 0.45 0.27 -0.55 8.24 7.87 1lvlA1 VAL 392 HA -0.16 0.28 0.97 -0.75 4.13 4.46 1lvlA1 VAL 392 HB -0.20 -0.02 0.02 -0.04 2.12 1.88 1lvlA1 VAL 392 HG13 -0.09 0.00 -0.29 -0.04 0.97 0.55 1lvlA1 VAL 392 HG23 -0.13 -0.02 -0.39 -0.04 0.95 0.37 1lvlA1 ALA 393 H -0.11 0.72 0.35 -0.55 8.40 8.81 1lvlA1 ALA 393 HA -0.10 0.21 1.08 -0.75 4.34 4.77 1lvlA1 ALA 393 HB3 -0.06 -0.01 -0.24 -0.04 1.41 1.06 1lvlA1 ARG 394 H -0.05 0.53 0.09 -0.55 8.46 8.47 1lvlA1 ARG 394 HA -0.06 0.19 0.40 -0.75 4.34 4.11 1lvlA1 ARG 394 HB2 -0.05 -0.30 0.23 -0.04 1.90 1.74 1lvlA1 ARG 394 HB3 -0.06 -0.02 0.11 -0.04 1.80 1.79 1lvlA1 ARG 394 HG2 -0.04 0.04 0.05 -0.04 1.67 1.68 1lvlA1 ARG 394 HG3 -0.03 0.24 0.13 -0.04 1.67 1.97 1lvlA1 ARG 394 HD2 -0.02 0.09 0.01 -0.04 3.22 3.27 1lvlA1 ARG 394 HD3 -0.02 -0.08 0.03 -0.04 3.22 3.12 1lvlA1 ARG 395 H -0.08 0.67 0.45 -0.55 8.46 8.95 1lvlA1 ARG 395 HA -0.19 0.07 0.33 -0.75 4.34 3.80 1lvlA1 ARG 395 HB2 -0.07 0.03 -0.16 -0.04 1.90 1.65 1lvlA1 ARG 395 HB3 -0.07 0.00 -0.03 -0.04 1.80 1.66 1lvlA1 ARG 395 HG2 -0.10 0.03 0.12 -0.04 1.67 1.68 1lvlA1 ARG 395 HG3 -0.06 0.00 -0.08 -0.04 1.67 1.49 1lvlA1 ARG 395 HD2 -0.05 0.00 -0.06 -0.04 3.22 3.08 1lvlA1 ARG 395 HD3 -0.04 0.02 -0.03 -0.04 3.22 3.14 1lvlA1 ASP 396 H -0.11 -0.03 -0.40 -0.55 8.40 7.32 1lvlA1 ASP 396 HA -0.11 0.29 0.98 -0.75 4.63 5.03 1lvlA1 ASP 396 HB2 -0.05 0.05 0.08 -0.04 2.71 2.75 1lvlA1 ASP 396 HB3 -0.06 -0.01 0.01 -0.04 2.70 2.60 1lvlA1 ASN 397 H -0.11 0.01 0.07 -0.55 8.53 7.95 1lvlA1 ASN 397 HA 0.00 0.25 0.70 -0.75 4.76 4.96 1lvlA1 ASN 397 HB2 0.02 0.04 0.19 -0.04 2.88 3.09 1lvlA1 ASN 397 HB3 -0.01 0.09 -0.10 -0.04 2.79 2.73 1lvlA1 ASN 397 HD21 -0.00 0.03 0.01 -0.04 7.03 7.02 1lvlA1 ASN 397 HD22 0.00 0.06 0.01 -0.04 7.74 7.77 1lvlA1 HIS 398 H -0.20 0.42 0.16 -0.55 8.41 8.25 1lvlA1 HIS 398 HA -0.03 0.13 0.25 -0.75 4.63 4.21 1lvlA1 HIS 398 HB2 -0.00 0.15 -0.15 -0.04 3.26 3.22 1lvlA1 HIS 398 HB3 -0.02 -0.24 0.19 -0.04 3.20 3.09 1lvlA1 HIS 398 HD2 0.00 0.03 -0.26 -0.04 6.97 6.70 1lvlA1 HIS 398 HE1 -0.01 0.09 -0.05 -0.04 7.75 7.73 1lvlA1 LEU 399 H 0.02 -0.01 -0.49 -0.55 8.37 7.34 1lvlA1 LEU 399 HA 0.04 0.16 0.45 -0.75 4.35 4.25 1lvlA1 LEU 399 HB2 0.01 -0.07 0.07 -0.04 1.64 1.61 1lvlA1 LEU 399 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 1lvlA1 LEU 399 HG 0.02 0.05 -0.03 -0.04 1.64 1.64 1lvlA1 LEU 399 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 1lvlA1 LEU 399 HD23 0.03 0.07 -0.06 -0.04 0.89 0.88 1lvlA1 ILE 400 H 0.03 0.66 0.43 -0.55 8.25 8.83 1lvlA1 ILE 400 HA -0.11 -0.00 0.57 -0.75 4.18 3.88 1lvlA1 ILE 400 HB 0.08 0.10 0.08 -0.04 1.89 2.10 1lvlA1 ILE 400 HG12 -0.10 -0.06 -0.06 -0.04 1.49 1.23 1lvlA1 ILE 400 HG13 0.04 0.04 -0.03 -0.04 1.21 1.21 1lvlA1 ILE 400 HG23 -0.29 -0.03 -0.11 -0.04 0.93 0.47 1lvlA1 ILE 400 HD13 0.18 -0.02 -0.30 -0.04 0.88 0.70 1lvlA1 LEU 401 H -0.15 0.63 0.52 -0.55 8.37 8.83 1lvlA1 LEU 401 HA -0.03 0.20 0.83 -0.75 4.35 4.59 1lvlA1 LEU 401 HB2 -0.08 0.00 -0.04 -0.04 1.64 1.48 1lvlA1 LEU 401 HB3 -0.04 -0.07 0.09 -0.04 1.64 1.58 1lvlA1 LEU 401 HG -0.06 0.04 0.01 -0.04 1.64 1.59 1lvlA1 LEU 401 HD13 -0.05 -0.02 -0.15 -0.04 0.93 0.66 1lvlA1 LEU 401 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.76 1lvlA1 GLY 402 H -0.29 0.29 0.35 -0.55 8.43 8.23 1lvlA1 GLY 402 HA2 -0.03 0.13 0.49 -0.51 4.01 4.08 1lvlA1 GLY 402 HA3 -0.10 0.17 0.43 -0.51 4.01 4.00 1lvlA1 TRP 403 H -0.02 0.70 0.29 -0.55 7.97 8.39 1lvlA1 TRP 403 HA -0.30 0.24 0.98 -0.75 4.62 4.78 1lvlA1 TRP 403 HB2 -0.46 -0.02 0.03 -0.04 3.23 2.74 1lvlA1 TRP 403 HB3 -1.77 -0.04 -0.09 -0.04 3.23 1.28 1lvlA1 TRP 403 HD1 -0.02 0.04 -0.21 -0.04 7.22 6.99 1lvlA1 TRP 403 HE1 0.05 0.03 -0.14 -0.04 10.20 10.09 1lvlA1 TRP 403 HE3 -0.44 0.08 0.04 -0.04 7.59 7.23 1lvlA1 TRP 403 HZ2 0.06 0.01 -0.11 -0.04 7.44 7.35 1lvlA1 TRP 403 HZ3 0.02 -0.05 -0.15 -0.04 7.13 6.92 1lvlA1 TRP 403 HH2 0.04 0.12 -0.08 -0.04 7.19 7.23 1lvlA1 GLN 404 H -0.04 0.66 0.40 -0.55 8.47 8.94 1lvlA1 GLN 404 HA -0.07 0.20 0.86 -0.75 4.36 4.59 1lvlA1 GLN 404 HB2 0.01 -0.06 0.02 -0.04 2.15 2.08 1lvlA1 GLN 404 HB3 -0.08 0.02 0.11 -0.04 2.02 2.03 1lvlA1 GLN 404 HG2 -0.03 -0.09 -0.04 -0.04 2.40 2.20 1lvlA1 GLN 404 HG3 -0.04 0.04 0.05 -0.04 2.39 2.39 1lvlA1 GLN 404 HE21 -0.07 0.38 -0.32 -0.04 6.97 6.92 1lvlA1 GLN 404 HE22 -0.02 0.08 -0.45 -0.04 7.69 7.26 1lvlA1 ALA 405 H -0.06 0.61 0.41 -0.55 8.40 8.82 1lvlA1 ALA 405 HA -0.13 0.17 0.99 -0.75 4.34 4.61 1lvlA1 ALA 405 HB3 0.25 0.00 -0.05 -0.04 1.41 1.57 1lvlA1 VAL 406 H -0.24 0.66 0.43 -0.55 8.24 8.54 1lvlA1 VAL 406 HA -0.13 0.27 1.01 -0.75 4.13 4.53 1lvlA1 VAL 406 HB -0.26 -0.15 0.13 -0.04 2.12 1.80 1lvlA1 VAL 406 HG13 -0.07 0.01 -0.06 -0.04 0.97 0.80 1lvlA1 VAL 406 HG23 -0.57 0.02 -0.06 -0.04 0.95 0.29 1lvlA1 GLY 407 H -0.01 0.50 0.25 -0.55 8.43 8.62 1lvlA1 GLY 407 HA2 0.08 0.21 0.23 -0.51 4.01 4.02 1lvlA1 GLY 407 HA3 0.17 0.10 0.66 -0.51 4.01 4.43 1lvlA1 VAL 408 H -0.04 0.54 0.28 -0.55 8.24 8.47 1lvlA1 VAL 408 HA -0.04 -0.02 0.59 -0.75 4.13 3.91 1lvlA1 VAL 408 HB -0.05 0.34 0.21 -0.04 2.12 2.59 1lvlA1 VAL 408 HG13 -0.12 -0.03 -0.10 -0.04 0.97 0.67 1lvlA1 VAL 408 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.89 1lvlA1 ALA 409 H -0.03 0.18 0.14 -0.55 8.40 8.15 1lvlA1 ALA 409 HA -0.03 -0.05 0.28 -0.75 4.34 3.77 1lvlA1 ALA 409 HB3 -0.07 0.04 -0.05 -0.04 1.41 1.29 1lvlA1 VAL 410 H -0.08 0.24 -0.57 -0.55 8.24 7.27 1lvlA1 VAL 410 HA -0.09 0.05 0.32 -0.75 4.13 3.66 1lvlA1 VAL 410 HB -0.05 0.28 -0.22 -0.04 2.12 2.09 1lvlA1 VAL 410 HG13 -0.04 -0.03 -0.36 -0.04 0.97 0.50 1lvlA1 VAL 410 HG23 0.08 -0.02 -0.16 -0.04 0.95 0.80 1lvlA1 SER 411 H -0.11 0.12 -0.28 -0.55 8.46 7.64 1lvlA1 SER 411 HA -0.18 0.06 0.09 -0.75 4.49 3.71 1lvlA1 SER 411 HB2 -0.02 0.02 -0.06 -0.04 3.95 3.84 1lvlA1 SER 411 HB3 -0.47 0.03 0.01 -0.04 3.93 3.45 1lvlA1 GLU 412 H -0.08 0.22 -0.40 -0.55 8.60 7.81 1lvlA1 GLU 412 HA -0.09 0.05 0.25 -0.75 4.29 3.74 1lvlA1 GLU 412 HB2 -0.08 0.09 -0.00 -0.04 2.09 2.06 1lvlA1 GLU 412 HB3 -0.08 0.01 0.08 -0.04 1.99 1.96 1lvlA1 GLU 412 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.24 1lvlA1 GLU 412 HG3 -0.03 0.07 -0.02 -0.04 2.34 2.32 1lvlA1 LEU 413 H -0.21 0.71 -0.29 -0.55 8.37 8.04 1lvlA1 LEU 413 HA -0.41 0.08 0.55 -0.75 4.35 3.82 1lvlA1 LEU 413 HB2 -0.46 0.13 -0.02 -0.04 1.64 1.24 1lvlA1 LEU 413 HB3 -0.99 -0.06 0.00 -0.04 1.64 0.56 1lvlA1 LEU 413 HG -0.15 0.09 -0.02 -0.04 1.64 1.52 1lvlA1 LEU 413 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 1lvlA1 LEU 413 HD23 -0.19 -0.02 -0.15 -0.04 0.89 0.48 1lvlA1 SER 414 H -0.26 0.48 -0.20 -0.55 8.46 7.94 1lvlA1 SER 414 HA -0.16 0.00 0.26 -0.75 4.49 3.84 1lvlA1 SER 414 HB2 -0.05 -0.05 -0.13 -0.04 3.95 3.67 1lvlA1 SER 414 HB3 -0.03 -0.01 0.01 -0.04 3.93 3.86 1lvlA1 THR 415 H -0.18 0.25 -0.33 -0.55 8.28 7.47 1lvlA1 THR 415 HA -0.08 0.03 0.38 -0.75 4.39 3.96 1lvlA1 THR 415 HB -0.14 0.09 0.05 -0.04 4.32 4.27 1lvlA1 THR 415 HG23 -0.07 0.01 -0.06 -0.04 1.22 1.06 1lvlA1 ALA 416 H -0.30 0.25 -0.27 -0.55 8.40 7.53 1lvlA1 ALA 416 HA -0.15 0.06 0.34 -0.75 4.34 3.83 1lvlA1 ALA 416 HB3 -0.36 0.06 0.07 -0.04 1.41 1.14 1lvlA1 PHE 417 H -0.53 0.47 -0.07 -0.55 8.34 7.64 1lvlA1 PHE 417 HA -0.62 0.04 0.27 -0.75 4.62 3.55 1lvlA1 PHE 417 HB2 -0.09 0.03 0.07 -0.04 3.15 3.11 1lvlA1 PHE 417 HB3 0.03 0.01 -0.07 -0.04 3.06 2.99 1lvlA1 PHE 417 HD2 -0.76 -0.02 -0.18 -0.04 7.28 6.27 1lvlA1 PHE 417 HE2 -0.40 -0.01 -0.19 -0.04 7.38 6.73 1lvlA1 PHE 417 HZ -0.02 -0.01 -0.16 -0.04 7.32 7.08 1lvlA1 ALA 418 H 0.05 0.67 -0.10 -0.55 8.40 8.48 1lvlA1 ALA 418 HA 0.11 -0.01 0.23 -0.75 4.34 3.91 1lvlA1 ALA 418 HB3 0.02 -0.00 0.05 -0.04 1.41 1.45 1lvlA1 GLN 419 H -0.01 0.51 -0.16 -0.55 8.47 8.26 1lvlA1 GLN 419 HA 0.02 0.01 0.40 -0.75 4.36 4.03 1lvlA1 GLN 419 HB2 -0.03 0.08 0.14 -0.04 2.15 2.31 1lvlA1 GLN 419 HB3 -0.01 -0.02 0.00 -0.04 2.02 1.96 1lvlA1 GLN 419 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.33 1lvlA1 GLN 419 HG3 -0.03 0.11 0.11 -0.04 2.39 2.54 1lvlA1 GLN 419 HE21 -0.04 -0.02 -0.05 -0.04 6.97 6.81 1lvlA1 GLN 419 HE22 -0.04 -0.05 -0.02 -0.04 7.69 7.54 1lvlA1 SER 420 H 0.02 0.75 -0.04 -0.55 8.46 8.65 1lvlA1 SER 420 HA 0.07 0.01 0.30 -0.75 4.49 4.11 1lvlA1 SER 420 HB2 0.23 -0.08 -0.05 -0.04 3.95 4.01 1lvlA1 SER 420 HB3 0.08 -0.02 0.03 -0.04 3.93 3.98 1lvlA1 LEU 421 H 0.16 0.52 -0.28 -0.55 8.37 8.22 1lvlA1 LEU 421 HA 0.12 0.05 0.49 -0.75 4.35 4.26 1lvlA1 LEU 421 HB2 0.12 0.10 0.05 -0.04 1.64 1.87 1lvlA1 LEU 421 HB3 0.10 -0.01 -0.05 -0.04 1.64 1.63 1lvlA1 LEU 421 HG 0.38 0.13 -0.07 -0.04 1.64 2.03 1lvlA1 LEU 421 HD13 0.21 -0.03 -0.32 -0.04 0.93 0.75 1lvlA1 LEU 421 HD23 0.14 -0.01 -0.26 -0.04 0.89 0.71 1lvlA1 GLU 422 H 0.06 0.52 0.02 -0.55 8.60 8.65 1lvlA1 GLU 422 HA 0.03 -0.03 0.33 -0.75 4.29 3.86 1lvlA1 GLU 422 HB2 0.03 0.05 0.17 -0.04 2.09 2.30 1lvlA1 GLU 422 HB3 0.02 0.03 0.11 -0.04 1.99 2.12 1lvlA1 GLU 422 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 1lvlA1 GLU 422 HG3 0.01 0.05 0.07 -0.04 2.34 2.43 1lvlA1 MET 423 H 0.05 0.39 -0.36 -0.55 8.47 7.99 1lvlA1 MET 423 HA 0.02 0.07 0.56 -0.75 4.52 4.42 1lvlA1 MET 423 HB2 0.03 0.10 0.05 -0.04 2.15 2.30 1lvlA1 MET 423 HB3 0.04 -0.03 -0.16 -0.04 2.03 1.84 1lvlA1 MET 423 HG2 0.02 -0.06 -0.04 -0.04 2.63 2.51 1lvlA1 MET 423 HG3 0.02 0.01 0.05 -0.04 2.56 2.60 1lvlA1 MET 423 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.01 1lvlA1 GLY 424 H 0.06 0.33 -0.15 -0.55 8.43 8.12 1lvlA1 GLY 424 HA2 0.05 0.04 0.39 -0.51 4.01 3.98 1lvlA1 GLY 424 HA3 0.03 0.04 0.56 -0.51 4.01 4.14 1lvlA1 ALA 425 H 0.09 0.39 0.16 -0.55 8.40 8.49 1lvlA1 ALA 425 HA 0.06 0.11 0.75 -0.75 4.34 4.51 1lvlA1 ALA 425 HB3 0.12 -0.01 0.04 -0.04 1.41 1.52 1lvlA1 CYS 426 H 0.06 0.11 0.21 -0.55 8.50 8.33 1lvlA1 CYS 426 HA 0.06 0.27 0.98 -0.75 4.58 5.13 1lvlA1 CYS 426 HB2 0.04 -0.18 0.05 -0.04 2.97 2.84 1lvlA1 CYS 426 HB3 0.08 0.03 0.06 -0.04 2.97 3.09 1lvlA1 LEU 427 H 0.05 0.53 0.21 -0.55 8.37 8.61 1lvlA1 LEU 427 HA 0.06 0.03 0.38 -0.75 4.35 4.06 1lvlA1 LEU 427 HB2 -0.11 -0.03 0.06 -0.04 1.64 1.53 1lvlA1 LEU 427 HB3 -0.05 0.11 -0.02 -0.04 1.64 1.63 1lvlA1 LEU 427 HG 0.03 0.08 0.06 -0.04 1.64 1.77 1lvlA1 LEU 427 HD13 0.09 0.01 -0.13 -0.04 0.93 0.85 1lvlA1 LEU 427 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 1lvlA1 GLU 428 H -0.05 0.12 -0.30 -0.55 8.60 7.82 1lvlA1 GLU 428 HA -0.04 0.10 0.38 -0.75 4.29 3.97 1lvlA1 GLU 428 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.03 1lvlA1 GLU 428 HB3 -0.01 0.06 -0.08 -0.04 1.99 1.93 1lvlA1 GLU 428 HG2 -0.04 0.05 -0.02 -0.04 2.34 2.30 1lvlA1 GLU 428 HG3 -0.11 0.02 -0.00 -0.04 2.34 2.21 1lvlA1 ASP 429 H 0.04 0.29 -0.12 -0.55 8.40 8.06 1lvlA1 ASP 429 HA 0.04 0.12 0.38 -0.75 4.63 4.42 1lvlA1 ASP 429 HB2 0.07 0.05 0.14 -0.04 2.71 2.92 1lvlA1 ASP 429 HB3 0.05 0.05 0.04 -0.04 2.70 2.80 1lvlA1 VAL 430 H 0.10 0.22 -0.32 -0.55 8.24 7.69 1lvlA1 VAL 430 HA 0.15 0.07 0.36 -0.75 4.13 3.97 1lvlA1 VAL 430 HB 0.22 0.10 0.03 -0.04 2.12 2.42 1lvlA1 VAL 430 HG13 0.27 -0.02 -0.27 -0.04 0.97 0.91 1lvlA1 VAL 430 HG23 0.29 -0.01 -0.12 -0.04 0.95 1.07 1lvlA1 ALA 431 H 0.07 0.43 -0.05 -0.55 8.40 8.30 1lvlA1 ALA 431 HA -0.00 0.04 0.60 -0.75 4.34 4.23 1lvlA1 ALA 431 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.31 1lvlA1 GLY 432 H 0.05 0.53 -0.24 -0.55 8.43 8.23 1lvlA1 GLY 432 HA2 0.05 0.05 0.43 -0.51 4.01 4.04 1lvlA1 GLY 432 HA3 0.04 -0.00 0.33 -0.51 4.01 3.87 1lvlA1 THR 433 H 0.14 0.45 -0.76 -0.55 8.28 7.56 1lvlA1 THR 433 HA 0.04 0.08 0.81 -0.75 4.39 4.56 1lvlA1 THR 433 HB 0.22 0.13 -0.00 -0.04 4.32 4.62 1lvlA1 THR 433 HG23 -0.18 -0.04 -0.20 -0.04 1.22 0.76 1lvlA1 ILE 434 H 0.03 0.13 0.08 -0.55 8.25 7.94 1lvlA1 ILE 434 HA 0.11 0.08 0.57 -0.75 4.18 4.18 1lvlA1 ILE 434 HB 0.01 -0.02 0.10 -0.04 1.89 1.94 1lvlA1 ILE 434 HG12 0.04 0.04 -0.03 -0.04 1.49 1.49 1lvlA1 ILE 434 HG13 0.03 0.02 0.00 -0.04 1.21 1.22 1lvlA1 ILE 434 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 1lvlA1 ILE 434 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.84 1lvlA1 HIS 435 H 0.20 0.24 0.24 -0.55 8.41 8.54 1lvlA1 HIS 435 HA -0.03 0.12 0.76 -0.75 4.63 4.73 1lvlA1 HIS 435 HB2 -0.03 -0.03 0.07 -0.04 3.26 3.24 1lvlA1 HIS 435 HB3 -0.04 -0.10 -0.13 -0.04 3.20 2.88 1lvlA1 HIS 435 HD2 -0.07 -0.05 -0.06 -0.04 6.97 6.75 1lvlA1 HIS 435 HE1 -0.00 0.37 0.05 -0.04 7.75 8.13 1lvlA1 ALA 436 H 0.01 0.11 0.10 -0.55 8.40 8.08 1lvlA1 ALA 436 HA 0.04 0.13 0.29 -0.75 4.34 4.05 1lvlA1 ALA 436 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.36 1lvlA1 HIS 437 H 0.09 0.24 0.18 -0.55 8.41 8.37 1lvlA1 HIS 437 HA -0.02 -0.14 0.72 -0.75 4.63 4.44 1lvlA1 HIS 437 HB2 -0.01 0.06 0.05 -0.04 3.26 3.32 1lvlA1 HIS 437 HB3 -0.00 0.05 0.10 -0.04 3.20 3.31 1lvlA1 HIS 437 HD2 -0.00 0.05 -0.18 -0.04 6.97 6.80 1lvlA1 HIS 437 HE1 -0.04 -0.04 0.03 -0.04 7.75 7.66 1lvlA1 PRO 438 HA -0.86 0.03 0.46 -0.51 4.44 3.55 1lvlA1 PRO 438 HB2 -0.26 -0.11 0.04 -0.04 2.28 1.91 1lvlA1 PRO 438 HB3 -0.63 0.05 0.08 -0.04 2.02 1.48 1lvlA1 PRO 438 HG2 -0.11 0.02 0.16 -0.04 2.03 2.06 1lvlA1 PRO 438 HG3 -0.07 0.09 0.06 -0.04 2.03 2.06 1lvlA1 PRO 438 HD2 -0.06 0.12 0.39 -0.04 3.68 4.09 1lvlA1 PRO 438 HD3 0.00 0.13 -0.06 -0.04 3.65 3.68 1lvlA1 THR 439 H -0.14 0.40 0.31 -0.55 8.28 8.30 1lvlA1 THR 439 HA -0.10 0.30 0.93 -0.75 4.39 4.77 1lvlA1 THR 439 HB -0.06 -0.05 0.09 -0.04 4.32 4.25 1lvlA1 THR 439 HG23 -0.06 0.03 -0.31 -0.04 1.22 0.84 1lvlA1 LEU 440 H -0.10 0.29 0.06 -0.55 8.37 8.08 1lvlA1 LEU 440 HA -0.05 -0.00 0.44 -0.75 4.35 3.99 1lvlA1 LEU 440 HB2 -0.13 0.03 0.08 -0.04 1.64 1.58 1lvlA1 LEU 440 HB3 -0.13 0.04 -0.04 -0.04 1.64 1.47 1lvlA1 LEU 440 HG -0.65 0.07 -0.05 -0.04 1.64 0.96 1lvlA1 LEU 440 HD13 -0.27 -0.00 -0.07 -0.04 0.93 0.55 1lvlA1 LEU 440 HD23 -0.19 0.04 -0.16 -0.04 0.89 0.54 1lvlA1 GLY 441 H -0.03 0.12 -0.49 -0.55 8.43 7.49 1lvlA1 GLY 441 HA2 0.02 0.05 0.14 -0.51 4.01 3.71 1lvlA1 GLY 441 HA3 0.01 0.09 0.22 -0.51 4.01 3.82 1lvlA1 GLU 442 H -0.02 0.53 -0.49 -0.55 8.60 8.09 1lvlA1 GLU 442 HA -0.11 0.13 0.53 -0.75 4.29 4.08 1lvlA1 GLU 442 HB2 -0.07 0.06 0.16 -0.04 2.09 2.20 1lvlA1 GLU 442 HB3 -0.15 -0.00 0.05 -0.04 1.99 1.85 1lvlA1 GLU 442 HG2 -0.01 0.07 -0.09 -0.04 2.34 2.26 1lvlA1 GLU 442 HG3 -0.04 0.00 0.08 -0.04 2.34 2.34 1lvlA1 ALA 443 H 0.03 0.33 -0.12 -0.55 8.40 8.09 1lvlA1 ALA 443 HA -0.49 -0.00 0.23 -0.75 4.34 3.33 1lvlA1 ALA 443 HB3 0.29 0.05 0.04 -0.04 1.41 1.74 1lvlA1 VAL 444 H 0.00 0.17 -0.51 -0.55 8.24 7.35 1lvlA1 VAL 444 HA 0.20 0.02 0.41 -0.75 4.13 4.01 1lvlA1 VAL 444 HB -0.04 0.22 0.06 -0.04 2.12 2.32 1lvlA1 VAL 444 HG13 -0.37 0.00 -0.16 -0.04 0.97 0.41 1lvlA1 VAL 444 HG23 0.07 -0.03 -0.07 -0.04 0.95 0.88 1lvlA1 GLN 445 H -0.34 0.37 -0.08 -0.55 8.47 7.87 1lvlA1 GLN 445 HA -0.19 0.14 0.45 -0.75 4.36 4.01 1lvlA1 GLN 445 HB2 -1.43 0.00 0.19 -0.04 2.15 0.88 1lvlA1 GLN 445 HB3 -0.38 -0.03 0.22 -0.04 2.02 1.78 1lvlA1 GLN 445 HG2 -0.13 -0.15 0.06 -0.04 2.40 2.14 1lvlA1 GLN 445 HG3 -0.19 0.29 0.27 -0.04 2.39 2.72 1lvlA1 GLN 445 HE21 0.04 -0.17 0.06 -0.04 6.97 6.85 1lvlA1 GLN 445 HE22 0.02 0.63 0.20 -0.04 7.69 8.51 1lvlA1 GLU 446 H -0.29 0.55 -0.03 -0.55 8.60 8.29 1lvlA1 GLU 446 HA -0.10 0.03 0.49 -0.75 4.29 3.96 1lvlA1 GLU 446 HB2 -0.94 0.06 0.05 -0.04 2.09 1.22 1lvlA1 GLU 446 HB3 -0.46 -0.07 -0.02 -0.04 1.99 1.40 1lvlA1 GLU 446 HG2 -0.32 0.11 0.01 -0.04 2.34 2.09 1lvlA1 GLU 446 HG3 -0.80 0.03 -0.07 -0.04 2.34 1.46 1lvlA1 ALA 447 H 0.01 0.72 -0.12 -0.55 8.40 8.47 1lvlA1 ALA 447 HA 0.16 0.00 0.15 -0.75 4.34 3.90 1lvlA1 ALA 447 HB3 0.22 0.03 -0.04 -0.04 1.41 1.58 1lvlA1 ALA 448 H 0.10 0.43 -0.55 -0.55 8.40 7.84 1lvlA1 ALA 448 HA 0.01 -0.00 0.52 -0.75 4.34 4.11 1lvlA1 ALA 448 HB3 0.12 0.07 0.06 -0.04 1.41 1.62 1lvlA1 LEU 449 H -0.02 0.41 -0.27 -0.55 8.37 7.95 1lvlA1 LEU 449 HA -0.19 0.10 0.40 -0.75 4.35 3.90 1lvlA1 LEU 449 HB2 -0.04 0.11 0.21 -0.04 1.64 1.88 1lvlA1 LEU 449 HB3 -0.02 -0.14 -0.12 -0.04 1.64 1.32 1lvlA1 LEU 449 HG 0.01 0.23 -0.04 -0.04 1.64 1.80 1lvlA1 LEU 449 HD13 -0.15 -0.02 -0.05 -0.04 0.93 0.67 1lvlA1 LEU 449 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 1lvlA1 ARG 450 H 0.02 0.58 -0.09 -0.55 8.46 8.42 1lvlA1 ARG 450 HA 0.02 -0.05 0.31 -0.75 4.34 3.87 1lvlA1 ARG 450 HB2 0.11 0.01 0.08 -0.04 1.90 2.06 1lvlA1 ARG 450 HB3 0.05 0.09 0.08 -0.04 1.80 1.98 1lvlA1 ARG 450 HG2 0.02 0.02 -0.07 -0.04 1.67 1.60 1lvlA1 ARG 450 HG3 0.04 -0.05 0.06 -0.04 1.67 1.68 1lvlA1 ARG 450 HD2 0.12 -0.04 0.06 -0.04 3.22 3.31 1lvlA1 ARG 450 HD3 0.02 0.03 0.13 -0.04 3.22 3.36 1lvlA1 ALA 451 H -0.02 0.32 -0.30 -0.55 8.40 7.86 1lvlA1 ALA 451 HA -0.01 0.03 0.25 -0.75 4.34 3.85 1lvlA1 ALA 451 HB3 -0.03 0.00 -0.04 -0.04 1.41 1.31 1lvlA1 LEU 452 H -0.09 0.24 -0.62 -0.55 8.37 7.36 1lvlA1 LEU 452 HA -0.03 0.09 0.63 -0.75 4.35 4.28 1lvlA1 LEU 452 HB2 -0.30 0.15 0.09 -0.04 1.64 1.54 1lvlA1 LEU 452 HB3 -0.22 -0.03 0.07 -0.04 1.64 1.42 1lvlA1 LEU 452 HG -0.15 -0.03 -0.08 -0.04 1.64 1.33 1lvlA1 LEU 452 HD13 -0.17 -0.02 -0.12 -0.04 0.93 0.58 1lvlA1 LEU 452 HD23 -0.38 -0.03 -0.05 -0.04 0.89 0.39 1lvlA1 GLY 453 H -0.02 0.42 -0.39 -0.55 8.43 7.89 1lvlA1 GLY 453 HA2 0.04 -0.01 0.31 -0.51 4.01 3.84 1lvlA1 GLY 453 HA3 0.08 0.16 0.77 -0.51 4.01 4.51 1lvlA1 HIS 454 H -0.11 0.45 -0.14 -0.55 8.41 8.06 1lvlA1 HIS 454 HA 0.02 0.14 0.72 -0.75 4.63 4.76 1lvlA1 HIS 454 HB2 0.01 -0.02 0.06 -0.04 3.26 3.27 1lvlA1 HIS 454 HB3 0.01 0.09 -0.19 -0.04 3.20 3.06 1lvlA1 HIS 454 HD2 -0.00 0.13 -0.23 -0.04 6.97 6.83 1lvlA1 HIS 454 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 1lvlA1 ALA 455 H 0.08 0.16 -0.11 -0.55 8.40 7.99 1lvlA1 ALA 455 HA 0.08 0.11 0.47 -0.75 4.34 4.25 1lvlA1 ALA 455 HB3 0.14 -0.03 0.01 -0.04 1.41 1.49 1lvlA1 LEU 456 H 0.14 0.04 0.19 -0.55 8.37 8.20 1lvlA1 LEU 456 HA -0.01 0.30 0.74 -0.75 4.35 4.63 1lvlA1 LEU 456 HB2 0.18 -0.05 0.07 -0.04 1.64 1.79 1lvlA1 LEU 456 HB3 -0.13 0.04 0.05 -0.04 1.64 1.55 1lvlA1 LEU 456 HG 0.09 0.05 -0.14 -0.04 1.64 1.59 1lvlA1 LEU 456 HD13 0.10 -0.00 0.01 -0.04 0.93 1.00 1lvlA1 LEU 456 HD23 0.02 0.02 -0.07 -0.04 0.89 0.83 1lvlA1 HIS 457 H 0.32 -0.02 0.08 -0.55 8.41 8.24 1lvlA1 HIS 457 HA 0.11 0.34 1.01 -0.75 4.63 5.34 1lvlA1 HIS 457 HB2 0.30 -0.06 0.08 -0.04 3.26 3.54 1lvlA1 HIS 457 HB3 0.22 0.10 0.21 -0.04 3.20 3.69 1lvlA1 HIS 457 HD2 0.09 0.02 0.01 -0.04 6.97 7.05 1lvlA1 HIS 457 HE1 0.02 0.03 -0.05 -0.04 7.75 7.71 1lvlA1 ILE 458 H 0.19 -0.02 -0.25 -0.55 8.25 7.62 1lvlA1 ILE 458 HA 0.02 0.22 0.43 -0.75 4.18 4.09 1lvlA1 ILE 458 HB -0.14 -0.01 -0.13 -0.04 1.89 1.56 1lvlA1 ILE 458 HG12 -0.20 -0.01 0.04 -0.04 1.49 1.28 1lvlA1 ILE 458 HG13 -0.06 0.03 0.04 -0.04 1.21 1.18 1lvlA1 ILE 458 HG23 0.10 -0.00 0.01 -0.04 0.93 0.99 1lvlA1 ILE 458 HD13 -0.15 0.01 0.06 -0.04 0.88 0.76