============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 9 0.900 32.573 -43.324 46.204 -99.200 -91.000 PHE 12 1.000 32.837 -36.588 48.537 -99.200 -91.000 HIS 37 0.900 39.557 -46.610 45.304 -99.200 -91.000 TYR 54 0.840 45.285 -33.064 53.474 -99.200 -91.000 PHE 58 1.000 44.520 -33.823 58.390 -99.200 -91.000 HIS 61 0.900 46.252 -24.373 50.973 -99.200 -91.000 TYR 74 0.840 50.545 -41.062 41.347 -99.200 -91.000 PHE 88 1.000 44.178 -29.614 33.396 -99.200 -91.000 HIS 94 0.900 51.424 -18.639 33.011 -99.200 -91.000 HIS 120 0.900 32.687 -14.607 26.718 -99.200 -91.000 PHE 126 1.000 46.255 -16.119 31.235 -99.200 -91.000 TYR 130 0.840 48.303 -17.972 35.186 -99.200 -91.000 PHE 146 1.000 48.356 -20.164 16.012 -99.200 -91.000 HIS 168 0.900 21.540 -15.858 3.901 -99.200 -91.000 TYR 177 0.840 35.986 -22.814 -5.877 -99.200 -91.000 PHE 191 1.000 39.960 -20.309 3.138 -99.200 -91.000 TYR 200 0.840 31.339 -25.476 16.381 -99.200 -91.000 HIS 204 0.900 27.880 -30.964 9.022 -99.200 -91.000 PHE 207 1.000 32.637 -26.809 7.477 -99.200 -91.000 HIS 208 0.900 25.358 -30.673 1.295 -99.200 -91.000 TYR 210 0.840 35.049 -25.377 -0.717 -99.200 -91.000 PHE 226 1.000 44.365 -20.765 5.047 -99.200 -91.000 PHE 245 1.000 31.798 -37.029 20.583 -99.200 -91.000 TYR 247 0.840 41.071 -31.123 17.495 -99.200 -91.000 PHE 248 1.000 39.136 -32.713 22.079 -99.200 -91.000 HIS 253 0.900 46.963 -43.103 16.429 -99.200 -91.000 HIS 254 0.900 47.648 -37.485 15.384 -99.200 -91.000 PHE 285 1.000 42.878 -44.264 20.304 -99.200 -91.000 TYR 289 0.840 43.541 -43.471 15.523 -99.200 -91.000 TYR 294 0.840 42.598 -50.366 30.560 -99.200 -91.000 PHE 296 1.000 47.171 -46.843 20.475 -99.200 -91.000 TYR 305 0.840 51.614 -40.615 33.244 -99.200 -91.000 HIS 315 0.900 39.445 -52.531 31.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aeiE1 VAL 2 HA 0.03 -0.06 0.20 -0.75 4.13 3.55 1aeiE1 VAL 2 HB 0.01 -0.02 0.04 -0.04 2.12 2.11 1aeiE1 VAL 2 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.74 1aeiE1 VAL 2 HG23 0.02 0.00 0.05 -0.04 0.95 0.98 1aeiE1 VAL 3 H 0.04 0.24 0.16 -0.55 8.24 8.13 1aeiE1 VAL 3 HA -0.03 0.03 0.84 -0.75 4.13 4.22 1aeiE1 VAL 3 HB 0.22 0.01 0.05 -0.04 2.12 2.36 1aeiE1 VAL 3 HG13 0.10 -0.00 0.14 -0.04 0.97 1.16 1aeiE1 VAL 3 HG23 0.17 0.02 0.01 -0.04 0.95 1.10 1aeiE1 GLN 4 H -0.05 0.13 0.29 -0.55 8.47 8.29 1aeiE1 GLN 4 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1aeiE1 GLN 4 HE22 -0.02 -0.06 -0.08 -0.04 7.69 7.48 1aeiE1 GLN 4 HA 0.00 0.19 0.59 -0.75 4.36 4.39 1aeiE1 GLN 4 HB2 -0.01 0.04 0.08 -0.04 2.15 2.22 1aeiE1 GLN 4 HB3 -0.00 0.05 -0.11 -0.04 2.02 1.92 1aeiE1 GLN 4 HG2 -0.03 -0.04 -0.19 -0.04 2.40 2.10 1aeiE1 GLN 4 HG3 -0.03 0.00 -0.27 -0.04 2.39 2.06 1aeiE1 GLY 5 H -0.01 0.21 0.00 -0.55 8.43 8.08 1aeiE1 GLY 5 HA2 -0.03 -0.26 0.57 -0.51 4.01 3.78 1aeiE1 GLY 5 HA3 -0.02 0.13 0.13 -0.51 4.01 3.75 1aeiE1 THR 6 H -0.02 0.33 0.37 -0.55 8.28 8.41 1aeiE1 THR 6 HA -0.01 0.10 0.75 -0.75 4.39 4.47 1aeiE1 THR 6 HB -0.00 0.15 0.13 -0.04 4.32 4.56 1aeiE1 THR 6 HG23 -0.01 -0.03 -0.02 -0.04 1.22 1.12 1aeiE1 VAL 7 H -0.02 0.26 0.04 -0.55 8.24 7.96 1aeiE1 VAL 7 HA -0.02 0.23 0.95 -0.75 4.13 4.54 1aeiE1 VAL 7 HB -0.04 -0.16 0.03 -0.04 2.12 1.90 1aeiE1 VAL 7 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.71 1aeiE1 VAL 7 HG23 -0.03 0.04 -0.05 -0.04 0.95 0.86 1aeiE1 LYS 8 H -0.01 0.34 0.07 -0.55 8.42 8.25 1aeiE1 LYS 8 HA -0.02 0.11 0.66 -0.75 4.32 4.31 1aeiE1 LYS 8 HB2 -0.01 0.04 -0.13 -0.04 1.87 1.73 1aeiE1 LYS 8 HB3 -0.00 0.02 0.02 -0.04 1.79 1.79 1aeiE1 LYS 8 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 1aeiE1 LYS 8 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1aeiE1 LYS 8 HD2 -0.01 -0.06 -0.06 -0.04 1.69 1.51 1aeiE1 LYS 8 HD3 -0.01 0.18 -0.30 -0.04 1.68 1.50 1aeiE1 LYS 8 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 1aeiE1 LYS 8 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1aeiE1 PRO 9 HA -0.06 -0.20 0.56 -0.51 4.44 4.22 1aeiE1 PRO 9 HB2 -0.04 0.11 -0.09 -0.04 2.28 2.22 1aeiE1 PRO 9 HB3 -0.08 -0.11 0.12 -0.04 2.02 1.91 1aeiE1 PRO 9 HG2 -0.02 0.06 0.09 -0.04 2.03 2.12 1aeiE1 PRO 9 HG3 -0.03 0.02 0.09 -0.04 2.03 2.07 1aeiE1 PRO 9 HD2 -0.02 0.16 0.24 -0.04 3.68 4.02 1aeiE1 PRO 9 HD3 -0.04 0.04 0.12 -0.04 3.65 3.73 1aeiE1 HIS 10 H 0.02 -0.07 0.27 -0.55 8.41 8.08 1aeiE1 HIS 10 HA -0.00 0.08 0.48 -0.75 4.63 4.44 1aeiE1 HIS 10 HB2 -0.03 0.45 0.38 -0.04 3.26 4.02 1aeiE1 HIS 10 HB3 0.01 -0.23 0.15 -0.04 3.20 3.09 1aeiE1 HIS 10 HD2 0.21 -0.25 -0.44 -0.04 6.97 6.45 1aeiE1 HIS 10 HE1 0.07 -0.06 0.02 -0.04 7.75 7.74 1aeiE1 ALA 11 H -0.40 0.16 0.19 -0.55 8.40 7.81 1aeiE1 ALA 11 HA -0.05 0.03 0.60 -0.75 4.34 4.17 1aeiE1 ALA 11 HB3 -0.11 0.02 0.10 -0.04 1.41 1.39 1aeiE1 SER 12 H 0.01 0.09 0.12 -0.55 8.46 8.14 1aeiE1 SER 12 HA 0.05 -0.02 0.37 -0.75 4.49 4.14 1aeiE1 SER 12 HB2 -0.00 0.21 0.08 -0.04 3.95 4.19 1aeiE1 SER 12 HB3 0.04 -0.02 0.13 -0.04 3.93 4.04 1aeiE1 PHE 13 H 0.20 0.11 0.08 -0.55 8.34 8.18 1aeiE1 PHE 13 HA 0.23 0.14 0.57 -0.75 4.62 4.80 1aeiE1 PHE 13 HB2 0.18 0.18 -0.06 -0.04 3.15 3.42 1aeiE1 PHE 13 HB3 0.07 -0.02 0.11 -0.04 3.06 3.17 1aeiE1 PHE 13 HD2 0.04 0.07 -0.02 -0.04 7.28 7.32 1aeiE1 PHE 13 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 1aeiE1 PHE 13 HZ 0.02 0.06 0.00 -0.04 7.32 7.36 1aeiE1 ASN 14 H -0.31 0.27 0.04 -0.55 8.53 7.98 1aeiE1 ASN 14 HD21 -0.06 0.06 0.01 -0.04 7.03 6.99 1aeiE1 ASN 14 HD22 -0.05 0.10 0.01 -0.04 7.74 7.75 1aeiE1 ASN 14 HA -0.47 0.14 0.54 -0.75 4.76 4.22 1aeiE1 ASN 14 HB2 -0.12 0.18 -0.05 -0.04 2.88 2.84 1aeiE1 ASN 14 HB3 -0.13 0.03 0.09 -0.04 2.79 2.75 1aeiE1 SER 15 H -0.59 0.24 0.03 -0.55 8.46 7.60 1aeiE1 SER 15 HA -0.23 0.09 0.28 -0.75 4.49 3.87 1aeiE1 SER 15 HB2 0.02 0.15 -0.20 -0.04 3.95 3.89 1aeiE1 SER 15 HB3 0.13 0.03 -0.11 -0.04 3.93 3.93 1aeiE1 ARG 16 H -0.14 0.10 -0.14 -0.55 8.46 7.73 1aeiE1 ARG 16 HA -0.05 0.11 0.40 -0.75 4.34 4.04 1aeiE1 ARG 16 HB2 -0.08 -0.01 0.11 -0.04 1.90 1.88 1aeiE1 ARG 16 HB3 -0.06 0.02 0.07 -0.04 1.80 1.78 1aeiE1 ARG 16 HG2 -0.07 0.03 -0.02 -0.04 1.67 1.57 1aeiE1 ARG 16 HG3 -0.08 0.03 0.04 -0.04 1.67 1.61 1aeiE1 ARG 16 HD2 -0.05 -0.03 0.00 -0.04 3.22 3.10 1aeiE1 ARG 16 HD3 -0.06 0.05 -0.02 -0.04 3.22 3.15 1aeiE1 GLU 17 H -0.09 0.08 -0.20 -0.55 8.60 7.85 1aeiE1 GLU 17 HA 0.00 0.07 0.32 -0.75 4.29 3.93 1aeiE1 GLU 17 HB2 -0.04 -0.05 0.11 -0.04 2.09 2.07 1aeiE1 GLU 17 HB3 -0.05 0.08 0.14 -0.04 1.99 2.13 1aeiE1 GLU 17 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 1aeiE1 GLU 17 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 1aeiE1 ASP 18 H -0.05 0.51 -0.03 -0.55 8.40 8.29 1aeiE1 ASP 18 HA 0.05 0.07 0.49 -0.75 4.63 4.49 1aeiE1 ASP 18 HB2 0.05 0.01 0.10 -0.04 2.71 2.83 1aeiE1 ASP 18 HB3 0.11 0.01 -0.05 -0.04 2.70 2.73 1aeiE1 ALA 19 H 0.07 0.58 -0.10 -0.55 8.40 8.41 1aeiE1 ALA 19 HA 0.30 0.00 0.44 -0.75 4.34 4.33 1aeiE1 ALA 19 HB3 0.16 0.04 0.12 -0.04 1.41 1.69 1aeiE1 GLU 20 H 0.11 0.55 -0.09 -0.55 8.60 8.62 1aeiE1 GLU 20 HA 0.25 0.04 0.47 -0.75 4.29 4.30 1aeiE1 GLU 20 HB2 0.07 0.11 0.18 -0.04 2.09 2.41 1aeiE1 GLU 20 HB3 0.09 -0.02 0.04 -0.04 1.99 2.05 1aeiE1 GLU 20 HG2 0.08 0.00 0.03 -0.04 2.34 2.41 1aeiE1 GLU 20 HG3 0.03 -0.06 -0.05 -0.04 2.34 2.22 1aeiE1 THR 21 H 0.08 0.53 -0.11 -0.55 8.28 8.24 1aeiE1 THR 21 HA 0.05 0.01 0.41 -0.75 4.39 4.10 1aeiE1 THR 21 HB 0.07 0.13 0.18 -0.04 4.32 4.66 1aeiE1 THR 21 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.14 1aeiE1 LEU 22 H 0.12 0.57 -0.16 -0.55 8.37 8.35 1aeiE1 LEU 22 HA 0.06 -0.01 0.45 -0.75 4.35 4.09 1aeiE1 LEU 22 HB2 0.19 0.12 0.17 -0.04 1.64 2.08 1aeiE1 LEU 22 HB3 0.02 -0.04 0.01 -0.04 1.64 1.58 1aeiE1 LEU 22 HG 0.07 0.12 0.04 -0.04 1.64 1.83 1aeiE1 LEU 22 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1aeiE1 LEU 22 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1aeiE1 ARG 23 H 0.21 0.54 -0.10 -0.55 8.46 8.55 1aeiE1 ARG 23 HA 0.04 -0.01 0.36 -0.75 4.34 3.97 1aeiE1 ARG 23 HB2 -0.16 0.11 0.19 -0.04 1.90 1.99 1aeiE1 ARG 23 HB3 -0.23 0.05 0.06 -0.04 1.80 1.64 1aeiE1 ARG 23 HG2 -0.54 -0.04 0.02 -0.04 1.67 1.08 1aeiE1 ARG 23 HG3 -2.56 -0.00 -0.01 -0.04 1.67 -0.94 1aeiE1 ARG 23 HD2 -0.47 0.00 -0.07 -0.04 3.22 2.64 1aeiE1 ARG 23 HD3 -0.30 -0.03 -0.03 -0.04 3.22 2.82 1aeiE1 LYS 24 H 0.02 0.54 -0.22 -0.55 8.42 8.20 1aeiE1 LYS 24 HA -0.02 -0.00 0.40 -0.75 4.32 3.94 1aeiE1 LYS 24 HB2 0.02 0.12 0.17 -0.04 1.87 2.14 1aeiE1 LYS 24 HB3 0.01 -0.04 -0.04 -0.04 1.79 1.68 1aeiE1 LYS 24 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 1aeiE1 LYS 24 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 1aeiE1 LYS 24 HD2 0.04 0.09 -0.15 -0.04 1.69 1.63 1aeiE1 LYS 24 HD3 0.02 -0.07 -0.04 -0.04 1.68 1.55 1aeiE1 LYS 24 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.90 1aeiE1 LYS 24 HE3 -0.04 -0.07 -0.07 -0.04 2.99 2.77 1aeiE1 ALA 25 H 0.03 0.55 -0.14 -0.55 8.40 8.30 1aeiE1 ALA 25 HA 0.02 -0.03 0.35 -0.75 4.34 3.93 1aeiE1 ALA 25 HB3 0.04 -0.00 0.11 -0.04 1.41 1.52 1aeiE1 MET 26 H 0.01 0.37 -0.40 -0.55 8.47 7.90 1aeiE1 MET 26 HA 0.01 0.03 0.83 -0.75 4.52 4.64 1aeiE1 MET 26 HB2 0.00 0.05 0.01 -0.04 2.15 2.18 1aeiE1 MET 26 HB3 0.00 0.01 0.00 -0.04 2.03 2.00 1aeiE1 MET 26 HG2 0.01 -0.07 -0.10 -0.04 2.63 2.42 1aeiE1 MET 26 HG3 0.01 0.03 -0.11 -0.04 2.56 2.45 1aeiE1 MET 26 HE3 -0.06 -0.01 -0.17 -0.04 2.10 1.82 1aeiE1 LYS 27 H -0.02 0.32 -0.01 -0.55 8.42 8.16 1aeiE1 LYS 27 HA -0.03 -0.09 0.41 -0.75 4.32 3.86 1aeiE1 LYS 27 HB2 -0.03 0.13 0.20 -0.04 1.87 2.12 1aeiE1 LYS 27 HB3 -0.02 -0.07 0.01 -0.04 1.79 1.66 1aeiE1 LYS 27 HG2 -0.06 -0.07 0.08 -0.04 1.46 1.37 1aeiE1 LYS 27 HG3 -0.09 0.07 0.01 -0.04 1.46 1.40 1aeiE1 LYS 27 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.51 1aeiE1 LYS 27 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 1aeiE1 LYS 27 HE2 -0.07 0.00 -0.00 -0.04 2.99 2.87 1aeiE1 LYS 27 HE3 -0.13 -0.00 -0.03 -0.04 2.99 2.78 1aeiE1 GLY 28 H -0.02 -0.02 0.17 -0.55 8.43 8.02 1aeiE1 GLY 28 HA2 -0.01 -0.10 0.35 -0.51 4.01 3.74 1aeiE1 GLY 28 HA3 -0.01 0.02 0.36 -0.51 4.01 3.88 1aeiE1 ILE 29 H -0.00 0.02 0.21 -0.55 8.25 7.92 1aeiE1 ILE 29 HA 0.00 0.07 0.49 -0.75 4.18 3.98 1aeiE1 ILE 29 HB -0.00 -0.01 0.05 -0.04 1.89 1.89 1aeiE1 ILE 29 HG12 -0.00 -0.01 0.06 -0.04 1.49 1.50 1aeiE1 ILE 29 HG13 -0.00 0.00 0.06 -0.04 1.21 1.24 1aeiE1 ILE 29 HG23 0.00 -0.02 0.09 -0.04 0.93 0.96 1aeiE1 ILE 29 HD13 -0.00 -0.01 0.09 -0.04 0.88 0.91 1aeiE1 GLY 30 H 0.00 -0.00 0.18 -0.55 8.43 8.06 1aeiE1 GLY 30 HA2 0.01 -0.06 0.38 -0.51 4.01 3.82 1aeiE1 GLY 30 HA3 0.00 0.04 0.57 -0.51 4.01 4.12 1aeiE1 THR 31 H 0.01 0.21 0.27 -0.55 8.28 8.22 1aeiE1 THR 31 HA 0.02 0.40 0.71 -0.75 4.39 4.77 1aeiE1 THR 31 HB 0.04 -0.20 -0.09 -0.04 4.32 4.03 1aeiE1 THR 31 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 1aeiE1 ASP 32 H 0.03 0.70 0.16 -0.55 8.40 8.74 1aeiE1 ASP 32 HA 0.01 0.09 0.94 -0.75 4.63 4.91 1aeiE1 ASP 32 HB2 0.01 0.16 0.07 -0.04 2.71 2.91 1aeiE1 ASP 32 HB3 0.02 0.08 0.30 -0.04 2.70 3.06 1aeiE1 GLU 33 H 0.00 0.36 -0.05 -0.55 8.60 8.36 1aeiE1 GLU 33 HA 0.12 0.13 0.31 -0.75 4.29 4.09 1aeiE1 GLU 33 HB2 -0.11 0.02 0.12 -0.04 2.09 2.08 1aeiE1 GLU 33 HB3 -0.26 -0.03 0.08 -0.04 1.99 1.74 1aeiE1 GLU 33 HG2 -0.14 -0.04 0.01 -0.04 2.34 2.13 1aeiE1 GLU 33 HG3 0.09 0.06 -0.09 -0.04 2.34 2.35 1aeiE1 LYS 34 H 0.00 0.11 -0.26 -0.55 8.42 7.72 1aeiE1 LYS 34 HA 0.02 0.06 0.16 -0.75 4.32 3.80 1aeiE1 LYS 34 HB2 -0.00 0.01 0.08 -0.04 1.87 1.91 1aeiE1 LYS 34 HB3 -0.00 0.09 0.03 -0.04 1.79 1.87 1aeiE1 LYS 34 HG2 -0.02 0.09 0.02 -0.04 1.46 1.51 1aeiE1 LYS 34 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.39 1aeiE1 LYS 34 HD2 -0.03 -0.23 0.13 -0.04 1.69 1.51 1aeiE1 LYS 34 HD3 -0.02 0.10 0.06 -0.04 1.68 1.79 1aeiE1 LYS 34 HE2 -0.04 0.09 0.03 -0.04 2.99 3.03 1aeiE1 LYS 34 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.91 1aeiE1 SER 35 H 0.04 0.05 -0.32 -0.55 8.46 7.69 1aeiE1 SER 35 HA 0.08 0.09 0.40 -0.75 4.49 4.30 1aeiE1 SER 35 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 1aeiE1 SER 35 HB3 0.05 0.15 0.05 -0.04 3.93 4.13 1aeiE1 ILE 36 H 0.09 0.33 -0.16 -0.55 8.25 7.96 1aeiE1 ILE 36 HA 0.05 0.05 0.52 -0.75 4.18 4.05 1aeiE1 ILE 36 HB 0.16 0.01 0.17 -0.04 1.89 2.20 1aeiE1 ILE 36 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.44 1aeiE1 ILE 36 HG13 0.05 -0.01 -0.02 -0.04 1.21 1.19 1aeiE1 ILE 36 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.81 1aeiE1 ILE 36 HD13 0.06 0.01 -0.16 -0.04 0.88 0.74 1aeiE1 THR 37 H 0.19 0.62 0.05 -0.55 8.28 8.58 1aeiE1 THR 37 HA 0.14 -0.02 0.29 -0.75 4.39 4.05 1aeiE1 THR 37 HB 0.10 0.12 0.05 -0.04 4.32 4.55 1aeiE1 THR 37 HG23 0.09 -0.02 -0.17 -0.04 1.22 1.08 1aeiE1 HIS 38 H 0.16 0.38 -0.45 -0.55 8.41 7.95 1aeiE1 HIS 38 HA 0.02 0.03 0.34 -0.75 4.63 4.27 1aeiE1 HIS 38 HB2 0.02 0.08 0.09 -0.04 3.26 3.41 1aeiE1 HIS 38 HB3 0.02 0.06 0.13 -0.04 3.20 3.36 1aeiE1 HIS 38 HD2 -0.01 -0.01 -0.12 -0.04 6.97 6.78 1aeiE1 HIS 38 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 1aeiE1 ILE 39 H 0.07 0.51 -0.05 -0.55 8.25 8.22 1aeiE1 ILE 39 HA -0.15 0.03 0.44 -0.75 4.18 3.74 1aeiE1 ILE 39 HB 0.03 0.07 0.17 -0.04 1.89 2.12 1aeiE1 ILE 39 HG12 0.05 -0.04 0.01 -0.04 1.49 1.47 1aeiE1 ILE 39 HG13 0.11 0.23 0.13 -0.04 1.21 1.63 1aeiE1 ILE 39 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 1aeiE1 ILE 39 HD13 0.07 -0.04 0.01 -0.04 0.88 0.87 1aeiE1 LEU 40 H -0.02 0.51 -0.11 -0.55 8.37 8.21 1aeiE1 LEU 40 HA -0.05 -0.00 0.33 -0.75 4.35 3.87 1aeiE1 LEU 40 HB2 -0.02 0.04 0.04 -0.04 1.64 1.66 1aeiE1 LEU 40 HB3 -0.06 -0.01 -0.06 -0.04 1.64 1.48 1aeiE1 LEU 40 HG -0.02 0.09 0.01 -0.04 1.64 1.68 1aeiE1 LEU 40 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.72 1aeiE1 LEU 40 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 1aeiE1 ALA 41 H -0.04 0.49 -0.15 -0.55 8.40 8.16 1aeiE1 ALA 41 HA -0.05 0.03 0.26 -0.75 4.34 3.83 1aeiE1 ALA 41 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 1aeiE1 THR 42 H -0.15 0.32 -0.46 -0.55 8.28 7.45 1aeiE1 THR 42 HA -0.06 0.26 1.02 -0.75 4.39 4.86 1aeiE1 THR 42 HB -0.05 -0.09 0.19 -0.04 4.32 4.32 1aeiE1 THR 42 HG23 -0.12 -0.00 -0.08 -0.04 1.22 0.97 1aeiE1 ARG 43 H -0.09 0.47 -0.24 -0.55 8.46 8.05 1aeiE1 ARG 43 HA -0.09 -0.07 0.87 -0.75 4.34 4.30 1aeiE1 ARG 43 HB2 -0.09 0.29 0.09 -0.04 1.90 2.14 1aeiE1 ARG 43 HB3 -0.17 -0.10 -0.02 -0.04 1.80 1.46 1aeiE1 ARG 43 HG2 0.01 -0.05 -0.08 -0.04 1.67 1.51 1aeiE1 ARG 43 HG3 -0.18 -0.17 0.00 -0.04 1.67 1.28 1aeiE1 ARG 43 HD2 -0.12 0.18 -0.21 -0.04 3.22 3.03 1aeiE1 ARG 43 HD3 -0.15 0.24 -0.21 -0.04 3.22 3.06 1aeiE1 SER 44 H -0.17 -0.05 0.17 -0.55 8.46 7.86 1aeiE1 SER 44 HA -0.08 0.29 0.52 -0.75 4.49 4.47 1aeiE1 SER 44 HB2 -0.07 -0.01 0.11 -0.04 3.95 3.95 1aeiE1 SER 44 HB3 -0.07 0.13 -0.07 -0.04 3.93 3.88 1aeiE1 ASN 45 H -0.07 0.22 0.15 -0.55 8.53 8.28 1aeiE1 ASN 45 HD21 -0.07 0.32 -0.12 -0.04 7.03 7.12 1aeiE1 ASN 45 HD22 -0.09 0.12 0.05 -0.04 7.74 7.78 1aeiE1 ASN 45 HA -0.08 0.25 0.37 -0.75 4.76 4.55 1aeiE1 ASN 45 HB2 -0.06 0.11 0.17 -0.04 2.88 3.05 1aeiE1 ASN 45 HB3 -0.04 -0.09 0.13 -0.04 2.79 2.74 1aeiE1 ALA 46 H -0.07 0.10 -0.19 -0.55 8.40 7.70 1aeiE1 ALA 46 HA -0.03 0.13 0.44 -0.75 4.34 4.12 1aeiE1 ALA 46 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 1aeiE1 GLN 47 H -0.19 0.11 -0.22 -0.55 8.47 7.62 1aeiE1 GLN 47 HE21 -0.06 0.55 0.07 -0.04 6.97 7.49 1aeiE1 GLN 47 HE22 -0.20 -0.03 0.04 -0.04 7.69 7.45 1aeiE1 GLN 47 HA -0.35 0.05 0.53 -0.75 4.36 3.83 1aeiE1 GLN 47 HB2 -0.45 0.17 0.13 -0.04 2.15 1.97 1aeiE1 GLN 47 HB3 -1.62 0.00 0.04 -0.04 2.02 0.41 1aeiE1 GLN 47 HG2 -0.73 0.04 0.07 -0.04 2.40 1.73 1aeiE1 GLN 47 HG3 -0.34 -0.08 0.12 -0.04 2.39 2.05 1aeiE1 ARG 48 H -0.12 0.57 -0.22 -0.55 8.46 8.13 1aeiE1 ARG 48 HA 0.00 -0.02 0.29 -0.75 4.34 3.86 1aeiE1 ARG 48 HB2 -0.05 0.20 0.10 -0.04 1.90 2.11 1aeiE1 ARG 48 HB3 -0.04 -0.06 -0.01 -0.04 1.80 1.66 1aeiE1 ARG 48 HG2 -0.06 -0.08 -0.07 -0.04 1.67 1.42 1aeiE1 ARG 48 HG3 -0.09 0.18 -0.18 -0.04 1.67 1.54 1aeiE1 ARG 48 HD2 -0.08 0.26 -0.06 -0.04 3.22 3.30 1aeiE1 ARG 48 HD3 -0.07 -0.15 -0.16 -0.04 3.22 2.80 1aeiE1 GLN 49 H -0.02 0.40 -0.28 -0.55 8.47 8.02 1aeiE1 GLN 49 HE21 -0.03 0.43 -0.26 -0.04 6.97 7.07 1aeiE1 GLN 49 HE22 -0.03 0.13 -0.04 -0.04 7.69 7.70 1aeiE1 GLN 49 HA 0.02 0.07 0.40 -0.75 4.36 4.09 1aeiE1 GLN 49 HB2 0.01 0.09 0.12 -0.04 2.15 2.34 1aeiE1 GLN 49 HB3 0.02 -0.06 0.09 -0.04 2.02 2.02 1aeiE1 GLN 49 HG2 -0.02 0.16 0.10 -0.04 2.40 2.60 1aeiE1 GLN 49 HG3 -0.00 -0.09 0.05 -0.04 2.39 2.31 1aeiE1 GLN 50 H 0.06 0.39 -0.23 -0.55 8.47 8.14 1aeiE1 GLN 50 HE21 0.23 0.01 0.02 -0.04 6.97 7.19 1aeiE1 GLN 50 HE22 0.16 -0.06 0.04 -0.04 7.69 7.79 1aeiE1 GLN 50 HA 0.09 0.04 0.66 -0.75 4.36 4.40 1aeiE1 GLN 50 HB2 0.35 0.16 0.22 -0.04 2.15 2.84 1aeiE1 GLN 50 HB3 0.21 -0.12 0.08 -0.04 2.02 2.14 1aeiE1 GLN 50 HG2 0.10 -0.02 0.06 -0.04 2.40 2.50 1aeiE1 GLN 50 HG3 0.09 0.23 0.13 -0.04 2.39 2.80 1aeiE1 ILE 51 H 0.20 0.66 -0.00 -0.55 8.25 8.56 1aeiE1 ILE 51 HA 0.14 -0.01 0.53 -0.75 4.18 4.08 1aeiE1 ILE 51 HB 0.10 0.19 0.13 -0.04 1.89 2.27 1aeiE1 ILE 51 HG12 0.26 -0.11 0.01 -0.04 1.49 1.60 1aeiE1 ILE 51 HG13 0.40 0.15 0.02 -0.04 1.21 1.73 1aeiE1 ILE 51 HG23 0.12 -0.01 -0.18 -0.04 0.93 0.82 1aeiE1 ILE 51 HD13 0.16 0.00 -0.13 -0.04 0.88 0.87 1aeiE1 LYS 52 H 0.08 0.58 -0.18 -0.55 8.42 8.34 1aeiE1 LYS 52 HA 0.09 -0.05 0.48 -0.75 4.32 4.08 1aeiE1 LYS 52 HB2 0.05 0.18 0.22 -0.04 1.87 2.27 1aeiE1 LYS 52 HB3 0.07 -0.04 -0.01 -0.04 1.79 1.77 1aeiE1 LYS 52 HG2 0.02 -0.18 0.06 -0.04 1.46 1.31 1aeiE1 LYS 52 HG3 0.01 0.06 0.04 -0.04 1.46 1.53 1aeiE1 LYS 52 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 1aeiE1 LYS 52 HD3 -0.00 0.10 -0.08 -0.04 1.68 1.66 1aeiE1 LYS 52 HE2 0.02 -0.00 0.03 -0.04 2.99 2.99 1aeiE1 LYS 52 HE3 0.03 -0.11 0.00 -0.04 2.99 2.87 1aeiE1 THR 53 H 0.07 0.46 -0.11 -0.55 8.28 8.15 1aeiE1 THR 53 HA 0.05 0.05 0.57 -0.75 4.39 4.30 1aeiE1 THR 53 HB 0.04 0.03 0.14 -0.04 4.32 4.49 1aeiE1 THR 53 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.18 1aeiE1 ASP 54 H 0.06 0.50 -0.11 -0.55 8.40 8.30 1aeiE1 ASP 54 HA -0.04 0.04 0.35 -0.75 4.63 4.22 1aeiE1 ASP 54 HB2 0.04 0.14 0.12 -0.04 2.71 2.96 1aeiE1 ASP 54 HB3 -0.04 -0.02 -0.01 -0.04 2.70 2.59 1aeiE1 TYR 55 H 0.17 0.72 -0.03 -0.55 8.29 8.60 1aeiE1 TYR 55 HA 0.09 0.01 0.29 -0.75 4.56 4.20 1aeiE1 TYR 55 HB2 0.09 0.12 0.18 -0.04 3.06 3.40 1aeiE1 TYR 55 HB3 0.06 0.00 0.21 -0.04 2.98 3.21 1aeiE1 TYR 55 HD2 0.13 0.07 -0.03 -0.04 7.15 7.28 1aeiE1 TYR 55 HE2 0.03 -0.00 -0.16 -0.04 6.85 6.68 1aeiE1 THR 56 H 0.12 0.42 -0.16 -0.55 8.28 8.11 1aeiE1 THR 56 HA -0.01 0.08 0.30 -0.75 4.39 4.01 1aeiE1 THR 56 HB -0.06 0.09 0.08 -0.04 4.32 4.39 1aeiE1 THR 56 HG23 -0.39 -0.02 -0.18 -0.04 1.22 0.58 1aeiE1 THR 57 H -0.07 0.55 -0.13 -0.55 8.28 8.08 1aeiE1 THR 57 HA -0.09 0.04 0.43 -0.75 4.39 4.02 1aeiE1 THR 57 HB -0.09 -0.00 0.11 -0.04 4.32 4.29 1aeiE1 THR 57 HG23 -0.08 -0.02 -0.04 -0.04 1.22 1.04 1aeiE1 LEU 58 H -0.30 0.73 0.06 -0.55 8.37 8.32 1aeiE1 LEU 58 HA -0.40 0.01 0.62 -0.75 4.35 3.83 1aeiE1 LEU 58 HB2 -1.19 0.06 0.11 -0.04 1.64 0.58 1aeiE1 LEU 58 HB3 -1.63 -0.04 -0.00 -0.04 1.64 -0.07 1aeiE1 LEU 58 HG -0.31 -0.02 0.03 -0.04 1.64 1.31 1aeiE1 LEU 58 HD13 -0.29 -0.03 -0.12 -0.04 0.93 0.45 1aeiE1 LEU 58 HD23 -0.28 -0.02 0.01 -0.04 0.89 0.56 1aeiE1 PHE 59 H -0.37 0.61 -0.02 -0.55 8.34 8.01 1aeiE1 PHE 59 HA -0.13 0.28 0.85 -0.75 4.62 4.86 1aeiE1 PHE 59 HB2 -0.42 0.05 0.06 -0.04 3.15 2.80 1aeiE1 PHE 59 HB3 -0.18 -0.04 0.05 -0.04 3.06 2.85 1aeiE1 PHE 59 HD2 -0.86 0.04 -0.04 -0.04 7.28 6.37 1aeiE1 PHE 59 HE2 -0.22 -0.00 -0.12 -0.04 7.38 7.00 1aeiE1 PHE 59 HZ -0.11 -0.04 -0.05 -0.04 7.32 7.08 1aeiE1 GLY 60 H -0.07 0.45 -0.01 -0.55 8.43 8.26 1aeiE1 GLY 60 HA2 -0.04 0.08 0.35 -0.51 4.01 3.88 1aeiE1 GLY 60 HA3 -0.00 0.05 0.51 -0.51 4.01 4.06 1aeiE1 LYS 61 H 0.04 0.24 -0.11 -0.55 8.42 8.04 1aeiE1 LYS 61 HA 0.04 0.14 0.73 -0.75 4.32 4.48 1aeiE1 LYS 61 HB2 0.09 0.14 -0.32 -0.04 1.87 1.73 1aeiE1 LYS 61 HB3 0.18 -0.04 -0.18 -0.04 1.79 1.70 1aeiE1 LYS 61 HG2 0.10 -0.13 0.05 -0.04 1.46 1.43 1aeiE1 LYS 61 HG3 0.07 0.08 -0.02 -0.04 1.46 1.54 1aeiE1 LYS 61 HD2 0.06 0.05 -0.09 -0.04 1.69 1.67 1aeiE1 LYS 61 HD3 0.11 -0.04 -0.15 -0.04 1.68 1.55 1aeiE1 LYS 61 HE2 0.06 -0.09 -0.16 -0.04 2.99 2.76 1aeiE1 LYS 61 HE3 0.05 0.02 -0.08 -0.04 2.99 2.94 1aeiE1 HIS 62 H 0.18 0.16 0.10 -0.55 8.41 8.31 1aeiE1 HIS 62 HA 0.14 0.18 0.53 -0.75 4.63 4.73 1aeiE1 HIS 62 HB2 0.03 -0.07 0.09 -0.04 3.26 3.26 1aeiE1 HIS 62 HB3 0.02 -0.09 -0.00 -0.04 3.20 3.09 1aeiE1 HIS 62 HD2 0.03 0.00 -0.00 -0.04 6.97 6.96 1aeiE1 HIS 62 HE1 0.02 0.06 -0.04 -0.04 7.75 7.75 1aeiE1 LEU 63 H 0.08 0.24 0.19 -0.55 8.37 8.33 1aeiE1 LEU 63 HA -0.52 0.12 0.22 -0.75 4.35 3.41 1aeiE1 LEU 63 HB2 -0.13 0.04 0.18 -0.04 1.64 1.68 1aeiE1 LEU 63 HB3 -0.13 0.03 -0.09 -0.04 1.64 1.41 1aeiE1 LEU 63 HG -0.77 0.04 0.01 -0.04 1.64 0.87 1aeiE1 LEU 63 HD13 -0.10 0.01 -0.08 -0.04 0.93 0.72 1aeiE1 LEU 63 HD23 -0.36 -0.00 -0.04 -0.04 0.89 0.44 1aeiE1 GLU 64 H 0.02 0.08 -0.25 -0.55 8.60 7.91 1aeiE1 GLU 64 HA -0.05 0.09 0.40 -0.75 4.29 3.97 1aeiE1 GLU 64 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 1aeiE1 GLU 64 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.97 1aeiE1 GLU 64 HG2 -0.03 0.08 -0.02 -0.04 2.34 2.33 1aeiE1 GLU 64 HG3 -0.04 -0.01 -0.02 -0.04 2.34 2.23 1aeiE1 ASP 65 H 0.05 0.15 -0.17 -0.55 8.40 7.88 1aeiE1 ASP 65 HA 0.01 0.07 0.34 -0.75 4.63 4.29 1aeiE1 ASP 65 HB2 0.08 0.09 0.01 -0.04 2.71 2.84 1aeiE1 ASP 65 HB3 0.04 0.05 0.01 -0.04 2.70 2.76 1aeiE1 GLU 66 H 0.00 0.33 -0.33 -0.55 8.60 8.06 1aeiE1 GLU 66 HA 0.01 0.08 0.49 -0.75 4.29 4.12 1aeiE1 GLU 66 HB2 -0.12 0.15 0.08 -0.04 2.09 2.16 1aeiE1 GLU 66 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 1aeiE1 GLU 66 HG2 0.10 -0.04 -0.17 -0.04 2.34 2.18 1aeiE1 GLU 66 HG3 0.20 -0.02 -0.22 -0.04 2.34 2.26 1aeiE1 LEU 67 H -0.07 0.48 -0.08 -0.55 8.37 8.15 1aeiE1 LEU 67 HA -0.04 0.02 0.35 -0.75 4.35 3.92 1aeiE1 LEU 67 HB2 -0.08 0.08 0.07 -0.04 1.64 1.68 1aeiE1 LEU 67 HB3 -0.09 -0.08 -0.01 -0.04 1.64 1.41 1aeiE1 LEU 67 HG -0.12 0.22 0.02 -0.04 1.64 1.71 1aeiE1 LEU 67 HD13 -0.12 -0.03 -0.14 -0.04 0.93 0.61 1aeiE1 LEU 67 HD23 -0.09 -0.02 -0.08 -0.04 0.89 0.66 1aeiE1 LYS 68 H -0.03 0.52 -0.16 -0.55 8.42 8.20 1aeiE1 LYS 68 HA -0.02 -0.04 0.24 -0.75 4.32 3.75 1aeiE1 LYS 68 HB2 -0.01 0.07 0.06 -0.04 1.87 1.95 1aeiE1 LYS 68 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.69 1aeiE1 LYS 68 HG2 -0.02 -0.06 -0.06 -0.04 1.46 1.27 1aeiE1 LYS 68 HG3 -0.02 0.12 -0.04 -0.04 1.46 1.47 1aeiE1 LYS 68 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 1aeiE1 LYS 68 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1aeiE1 LYS 68 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1aeiE1 LYS 68 HE3 -0.01 -0.04 -0.10 -0.04 2.99 2.80 1aeiE1 SER 69 H -0.00 0.29 -0.34 -0.55 8.46 7.86 1aeiE1 SER 69 HA 0.00 0.07 0.65 -0.75 4.49 4.46 1aeiE1 SER 69 HB2 0.01 -0.02 0.00 -0.04 3.95 3.89 1aeiE1 SER 69 HB3 0.01 -0.06 0.10 -0.04 3.93 3.93 1aeiE1 GLU 70 H -0.00 0.51 0.02 -0.55 8.60 8.58 1aeiE1 GLU 70 HA 0.01 0.09 0.57 -0.75 4.29 4.22 1aeiE1 GLU 70 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 1aeiE1 GLU 70 HB3 0.02 -0.11 0.02 -0.04 1.99 1.88 1aeiE1 GLU 70 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 1aeiE1 GLU 70 HG3 0.00 -0.10 -0.03 -0.04 2.34 2.17 1aeiE1 LEU 71 H 0.00 0.68 -0.14 -0.55 8.37 8.36 1aeiE1 LEU 71 HA 0.07 0.15 0.68 -0.75 4.35 4.50 1aeiE1 LEU 71 HB2 -0.03 0.02 -0.05 -0.04 1.64 1.54 1aeiE1 LEU 71 HB3 0.09 -0.22 0.03 -0.04 1.64 1.49 1aeiE1 LEU 71 HG -0.02 0.12 -0.01 -0.04 1.64 1.68 1aeiE1 LEU 71 HD13 -0.33 -0.03 -0.17 -0.04 0.93 0.36 1aeiE1 LEU 71 HD23 0.20 -0.01 -0.21 -0.04 0.89 0.83 1aeiE1 SER 72 H 0.08 0.09 0.18 -0.55 8.46 8.27 1aeiE1 SER 72 HA 0.01 0.28 0.74 -0.75 4.49 4.77 1aeiE1 SER 72 HB2 0.03 -0.07 0.00 -0.04 3.95 3.86 1aeiE1 SER 72 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 1aeiE1 GLY 73 H -0.01 0.26 0.14 -0.55 8.43 8.27 1aeiE1 GLY 73 HA2 -0.04 0.15 0.36 -0.51 4.01 3.97 1aeiE1 GLY 73 HA3 -0.04 0.02 0.32 -0.51 4.01 3.80 1aeiE1 ASN 74 H -0.15 0.19 0.19 -0.55 8.53 8.22 1aeiE1 ASN 74 HD21 -0.15 0.05 0.03 -0.04 7.03 6.92 1aeiE1 ASN 74 HD22 -0.36 0.01 0.05 -0.04 7.74 7.40 1aeiE1 ASN 74 HA -0.24 0.08 0.26 -0.75 4.76 4.11 1aeiE1 ASN 74 HB2 -0.67 0.00 0.15 -0.04 2.88 2.33 1aeiE1 ASN 74 HB3 -1.67 0.03 0.02 -0.04 2.79 1.14 1aeiE1 TYR 75 H 0.04 0.19 -0.04 -0.55 8.29 7.93 1aeiE1 TYR 75 HA 0.08 0.08 0.58 -0.75 4.56 4.54 1aeiE1 TYR 75 HB2 0.04 -0.11 0.11 -0.04 3.06 3.06 1aeiE1 TYR 75 HB3 -0.01 0.15 0.11 -0.04 2.98 3.20 1aeiE1 TYR 75 HD2 0.05 0.03 -0.09 -0.04 7.15 7.10 1aeiE1 TYR 75 HE2 0.02 0.05 -0.05 -0.04 6.85 6.83 1aeiE1 GLU 76 H -0.01 0.46 -0.35 -0.55 8.60 8.16 1aeiE1 GLU 76 HA -0.17 0.05 0.21 -0.75 4.29 3.63 1aeiE1 GLU 76 HB2 -0.02 -0.08 -0.33 -0.04 2.09 1.61 1aeiE1 GLU 76 HB3 -0.04 0.10 -0.17 -0.04 1.99 1.84 1aeiE1 GLU 76 HG2 -0.05 -0.05 -0.26 -0.04 2.34 1.94 1aeiE1 GLU 76 HG3 -0.05 0.07 -0.24 -0.04 2.34 2.08 1aeiE1 ALA 77 H -0.07 0.36 -0.24 -0.55 8.40 7.90 1aeiE1 ALA 77 HA -0.02 0.06 0.26 -0.75 4.34 3.90 1aeiE1 ALA 77 HB3 -0.04 0.02 0.00 -0.04 1.41 1.36 1aeiE1 ALA 78 H -0.04 0.54 -0.11 -0.55 8.40 8.24 1aeiE1 ALA 78 HA 0.02 0.03 0.36 -0.75 4.34 4.00 1aeiE1 ALA 78 HB3 0.16 0.00 0.08 -0.04 1.41 1.60 1aeiE1 ALA 79 H -0.21 0.63 -0.20 -0.55 8.40 8.08 1aeiE1 ALA 79 HA -0.16 0.03 0.33 -0.75 4.34 3.79 1aeiE1 ALA 79 HB3 -0.40 0.00 0.02 -0.04 1.41 0.99 1aeiE1 LEU 80 H -0.12 0.61 -0.14 -0.55 8.37 8.17 1aeiE1 LEU 80 HA -0.08 -0.01 0.56 -0.75 4.35 4.06 1aeiE1 LEU 80 HB2 -0.06 0.28 0.15 -0.04 1.64 1.97 1aeiE1 LEU 80 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.47 1aeiE1 LEU 80 HG -0.04 -0.07 -0.02 -0.04 1.64 1.47 1aeiE1 LEU 80 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.75 1aeiE1 LEU 80 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.70 1aeiE1 ALA 81 H -0.08 0.51 -0.29 -0.55 8.40 8.00 1aeiE1 ALA 81 HA -0.19 -0.02 0.42 -0.75 4.34 3.80 1aeiE1 ALA 81 HB3 -0.22 0.04 0.07 -0.04 1.41 1.26 1aeiE1 LEU 82 H -0.17 0.36 -0.34 -0.55 8.37 7.67 1aeiE1 LEU 82 HA -0.21 0.05 0.41 -0.75 4.35 3.84 1aeiE1 LEU 82 HB2 -0.13 0.20 0.14 -0.04 1.64 1.81 1aeiE1 LEU 82 HB3 -0.11 0.00 -0.02 -0.04 1.64 1.47 1aeiE1 LEU 82 HG -0.10 0.06 -0.04 -0.04 1.64 1.52 1aeiE1 LEU 82 HD13 -0.11 -0.00 -0.05 -0.04 0.93 0.72 1aeiE1 LEU 82 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.62 1aeiE1 LEU 83 H -0.12 0.26 -0.33 -0.55 8.37 7.63 1aeiE1 LEU 83 HA -0.07 0.05 0.58 -0.75 4.35 4.16 1aeiE1 LEU 83 HB2 -0.07 0.10 0.05 -0.04 1.64 1.69 1aeiE1 LEU 83 HB3 -0.05 -0.12 -0.01 -0.04 1.64 1.43 1aeiE1 LEU 83 HG -0.08 0.15 -0.03 -0.04 1.64 1.64 1aeiE1 LEU 83 HD13 -0.08 -0.04 -0.10 -0.04 0.93 0.67 1aeiE1 LEU 83 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 1aeiE1 ARG 84 H -0.12 0.33 -0.36 -0.55 8.46 7.76 1aeiE1 ARG 84 HA -0.01 -0.05 0.45 -0.75 4.34 3.97 1aeiE1 ARG 84 HB2 -0.09 0.22 0.09 -0.04 1.90 2.08 1aeiE1 ARG 84 HB3 0.11 -0.07 -0.08 -0.04 1.80 1.72 1aeiE1 ARG 84 HG2 0.03 0.20 0.00 -0.04 1.67 1.87 1aeiE1 ARG 84 HG3 0.25 -0.05 -0.04 -0.04 1.67 1.79 1aeiE1 ARG 84 HD2 0.04 -0.09 -0.01 -0.04 3.22 3.12 1aeiE1 ARG 84 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 1aeiE1 LYS 85 H 0.01 0.06 0.16 -0.55 8.42 8.10 1aeiE1 LYS 85 HA -0.00 0.14 0.47 -0.75 4.32 4.18 1aeiE1 LYS 85 HB2 0.00 0.04 0.21 -0.04 1.87 2.08 1aeiE1 LYS 85 HB3 0.02 -0.18 0.09 -0.04 1.79 1.68 1aeiE1 LYS 85 HG2 0.01 -0.03 0.08 -0.04 1.46 1.48 1aeiE1 LYS 85 HG3 0.00 0.07 0.08 -0.04 1.46 1.57 1aeiE1 LYS 85 HD2 0.00 0.03 0.04 -0.04 1.69 1.72 1aeiE1 LYS 85 HD3 -0.00 0.02 0.05 -0.04 1.68 1.71 1aeiE1 LYS 85 HE2 0.01 0.00 0.02 -0.04 2.99 2.97 1aeiE1 LYS 85 HE3 -0.00 0.05 0.01 -0.04 2.99 3.01 1aeiE1 PRO 86 HA 0.11 0.21 0.12 -0.51 4.44 4.37 1aeiE1 PRO 86 HB2 0.05 -0.01 0.03 -0.04 2.28 2.30 1aeiE1 PRO 86 HB3 0.05 0.12 0.09 -0.04 2.02 2.24 1aeiE1 PRO 86 HG2 0.01 0.03 0.10 -0.04 2.03 2.12 1aeiE1 PRO 86 HG3 -0.00 0.15 0.11 -0.04 2.03 2.24 1aeiE1 PRO 86 HD2 0.02 0.05 0.18 -0.04 3.68 3.89 1aeiE1 PRO 86 HD3 0.00 0.17 0.27 -0.04 3.65 4.05 1aeiE1 ASP 87 H 0.06 0.12 -0.18 -0.55 8.40 7.85 1aeiE1 ASP 87 HA 0.07 0.11 0.47 -0.75 4.63 4.52 1aeiE1 ASP 87 HB2 0.05 0.04 -0.07 -0.04 2.71 2.69 1aeiE1 ASP 87 HB3 0.04 0.05 0.05 -0.04 2.70 2.81 1aeiE1 GLU 88 H 0.06 0.12 -0.23 -0.55 8.60 8.00 1aeiE1 GLU 88 HA 0.02 0.05 0.27 -0.75 4.29 3.88 1aeiE1 GLU 88 HB2 0.05 0.13 0.06 -0.04 2.09 2.28 1aeiE1 GLU 88 HB3 -0.00 0.04 -0.06 -0.04 1.99 1.92 1aeiE1 GLU 88 HG2 -0.03 0.06 0.02 -0.04 2.34 2.34 1aeiE1 GLU 88 HG3 0.01 -0.11 0.03 -0.04 2.34 2.23 1aeiE1 PHE 89 H 0.20 0.56 -0.23 -0.55 8.34 8.32 1aeiE1 PHE 89 HA 0.02 0.04 0.42 -0.75 4.62 4.35 1aeiE1 PHE 89 HB2 0.00 0.10 -0.07 -0.04 3.15 3.15 1aeiE1 PHE 89 HB3 0.02 0.17 -0.00 -0.04 3.06 3.21 1aeiE1 PHE 89 HD2 0.01 0.00 -0.03 -0.04 7.28 7.22 1aeiE1 PHE 89 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1aeiE1 PHE 89 HZ 0.02 -0.05 -0.18 -0.04 7.32 7.07 1aeiE1 LEU 90 H 0.09 0.29 -0.40 -0.55 8.37 7.80 1aeiE1 LEU 90 HA -0.20 0.05 0.40 -0.75 4.35 3.84 1aeiE1 LEU 90 HB2 0.05 0.07 0.15 -0.04 1.64 1.87 1aeiE1 LEU 90 HB3 0.01 -0.02 0.00 -0.04 1.64 1.60 1aeiE1 LEU 90 HG 0.10 0.22 0.09 -0.04 1.64 2.01 1aeiE1 LEU 90 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 1aeiE1 LEU 90 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1aeiE1 ALA 91 H 0.08 0.54 -0.03 -0.55 8.40 8.44 1aeiE1 ALA 91 HA 0.28 0.02 0.45 -0.75 4.34 4.34 1aeiE1 ALA 91 HB3 0.17 0.02 0.03 -0.04 1.41 1.59 1aeiE1 GLU 92 H 0.08 0.67 -0.25 -0.55 8.60 8.55 1aeiE1 GLU 92 HA 0.30 -0.01 0.39 -0.75 4.29 4.21 1aeiE1 GLU 92 HB2 0.06 0.02 0.07 -0.04 2.09 2.21 1aeiE1 GLU 92 HB3 0.05 0.13 0.15 -0.04 1.99 2.29 1aeiE1 GLU 92 HG2 0.11 -0.06 -0.13 -0.04 2.34 2.22 1aeiE1 GLU 92 HG3 0.11 -0.01 -0.02 -0.04 2.34 2.38 1aeiE1 GLN 93 H -0.12 0.68 -0.06 -0.55 8.47 8.43 1aeiE1 GLN 93 HE21 0.01 -0.05 -0.07 -0.04 6.97 6.81 1aeiE1 GLN 93 HE22 -0.25 0.07 -0.08 -0.04 7.69 7.39 1aeiE1 GLN 93 HA -0.05 -0.01 0.42 -0.75 4.36 3.97 1aeiE1 GLN 93 HB2 -0.16 0.14 0.12 -0.04 2.15 2.21 1aeiE1 GLN 93 HB3 -0.11 -0.10 -0.02 -0.04 2.02 1.76 1aeiE1 GLN 93 HG2 -0.83 0.33 0.03 -0.04 2.40 1.89 1aeiE1 GLN 93 HG3 -0.54 -0.04 -0.04 -0.04 2.39 1.74 1aeiE1 LEU 94 H 0.09 0.54 -0.30 -0.55 8.37 8.16 1aeiE1 LEU 94 HA 0.04 -0.03 0.23 -0.75 4.35 3.84 1aeiE1 LEU 94 HB2 0.25 0.15 0.12 -0.04 1.64 2.12 1aeiE1 LEU 94 HB3 0.06 -0.06 -0.05 -0.04 1.64 1.55 1aeiE1 LEU 94 HG 0.05 0.16 -0.01 -0.04 1.64 1.79 1aeiE1 LEU 94 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 1aeiE1 LEU 94 HD23 0.00 -0.03 -0.09 -0.04 0.89 0.73 1aeiE1 HIS 95 H 0.29 0.51 -0.13 -0.55 8.41 8.54 1aeiE1 HIS 95 HA 0.02 -0.00 0.45 -0.75 4.63 4.35 1aeiE1 HIS 95 HB2 -0.30 0.05 0.08 -0.04 3.26 3.05 1aeiE1 HIS 95 HB3 -0.07 0.19 0.11 -0.04 3.20 3.39 1aeiE1 HIS 95 HD2 -0.13 0.00 -0.19 -0.04 6.97 6.61 1aeiE1 HIS 95 HE1 -0.36 0.01 -0.02 -0.04 7.75 7.34 1aeiE1 ALA 96 H 0.08 0.55 -0.23 -0.55 8.40 8.26 1aeiE1 ALA 96 HA -0.05 0.06 0.39 -0.75 4.34 3.99 1aeiE1 ALA 96 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1aeiE1 ALA 97 H 0.00 0.44 -0.34 -0.55 8.40 7.95 1aeiE1 ALA 97 HA -0.00 -0.06 0.33 -0.75 4.34 3.85 1aeiE1 ALA 97 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1aeiE1 MET 98 H -0.05 0.47 -0.18 -0.55 8.47 8.17 1aeiE1 MET 98 HA -0.02 0.07 0.61 -0.75 4.52 4.43 1aeiE1 MET 98 HB2 -0.08 0.05 0.12 -0.04 2.15 2.21 1aeiE1 MET 98 HB3 -0.05 -0.01 -0.04 -0.04 2.03 1.89 1aeiE1 MET 98 HG2 -0.02 -0.07 -0.08 -0.04 2.63 2.42 1aeiE1 MET 98 HG3 -0.01 0.15 0.00 -0.04 2.56 2.66 1aeiE1 MET 98 HE3 0.02 0.02 -0.18 -0.04 2.10 1.91 1aeiE1 LYS 99 H -0.19 0.51 -0.06 -0.55 8.42 8.13 1aeiE1 LYS 99 HA -0.10 0.18 0.44 -0.75 4.32 4.09 1aeiE1 LYS 99 HB2 -0.46 0.03 0.12 -0.04 1.87 1.51 1aeiE1 LYS 99 HB3 -0.19 -0.03 0.15 -0.04 1.79 1.67 1aeiE1 LYS 99 HG2 -0.51 0.06 0.11 -0.04 1.46 1.08 1aeiE1 LYS 99 HG3 -0.46 -0.04 0.02 -0.04 1.46 0.93 1aeiE1 LYS 99 HD2 -0.09 0.05 -0.25 -0.04 1.69 1.35 1aeiE1 LYS 99 HD3 -0.05 -0.06 -0.07 -0.04 1.68 1.46 1aeiE1 LYS 99 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 1aeiE1 LYS 99 HE3 -0.05 0.04 -0.04 -0.04 2.99 2.90 1aeiE1 GLY 100 H -0.06 0.37 -0.48 -0.55 8.43 7.71 1aeiE1 GLY 100 HA2 -0.04 0.18 0.88 -0.51 4.01 4.52 1aeiE1 GLY 100 HA3 -0.03 -0.03 0.25 -0.51 4.01 3.69 1aeiE1 LEU 101 H -0.02 0.10 0.08 -0.55 8.37 7.98 1aeiE1 LEU 101 HA -0.01 0.13 0.76 -0.75 4.35 4.47 1aeiE1 LEU 101 HB2 -0.01 -0.04 0.18 -0.04 1.64 1.74 1aeiE1 LEU 101 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.64 1aeiE1 LEU 101 HG -0.01 0.01 0.03 -0.04 1.64 1.63 1aeiE1 LEU 101 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1aeiE1 LEU 101 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 1aeiE1 GLY 102 H -0.01 0.21 0.11 -0.55 8.43 8.19 1aeiE1 GLY 102 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.79 1aeiE1 GLY 102 HA3 -0.01 0.07 0.75 -0.51 4.01 4.32 1aeiE1 THR 103 H -0.00 0.14 0.20 -0.55 8.28 8.07 1aeiE1 THR 103 HA 0.00 0.54 0.68 -0.75 4.39 4.86 1aeiE1 THR 103 HB 0.02 -0.19 0.05 -0.04 4.32 4.17 1aeiE1 THR 103 HG23 0.07 -0.01 -0.19 -0.04 1.22 1.04 1aeiE1 ASP 104 H 0.01 0.62 0.12 -0.55 8.40 8.61 1aeiE1 ASP 104 HA 0.02 0.14 0.86 -0.75 4.63 4.89 1aeiE1 ASP 104 HB2 0.01 0.15 0.09 -0.04 2.71 2.92 1aeiE1 ASP 104 HB3 0.02 0.02 0.22 -0.04 2.70 2.92 1aeiE1 GLU 105 H 0.02 0.45 -0.24 -0.55 8.60 8.28 1aeiE1 GLU 105 HA 0.15 0.11 0.29 -0.75 4.29 4.09 1aeiE1 GLU 105 HB2 -0.05 0.00 0.08 -0.04 2.09 2.08 1aeiE1 GLU 105 HB3 -0.15 -0.02 0.05 -0.04 1.99 1.83 1aeiE1 GLU 105 HG2 -0.11 -0.03 0.05 -0.04 2.34 2.21 1aeiE1 GLU 105 HG3 0.03 0.03 -0.02 -0.04 2.34 2.34 1aeiE1 ASN 106 H 0.04 0.07 -0.43 -0.55 8.53 7.65 1aeiE1 ASN 106 HD21 -0.01 0.07 -0.08 -0.04 7.03 6.97 1aeiE1 ASN 106 HD22 -0.00 -0.09 -0.18 -0.04 7.74 7.42 1aeiE1 ASN 106 HA 0.08 0.07 0.25 -0.75 4.76 4.40 1aeiE1 ASN 106 HB2 0.03 -0.03 0.03 -0.04 2.88 2.87 1aeiE1 ASN 106 HB3 0.05 0.07 -0.13 -0.04 2.79 2.74 1aeiE1 ALA 107 H 0.06 0.14 -0.24 -0.55 8.40 7.81 1aeiE1 ALA 107 HA 0.07 0.08 0.45 -0.75 4.34 4.20 1aeiE1 ALA 107 HB3 0.03 0.03 -0.01 -0.04 1.41 1.43 1aeiE1 LEU 108 H 0.08 0.37 -0.25 -0.55 8.37 8.02 1aeiE1 LEU 108 HA 0.03 0.06 0.33 -0.75 4.35 4.02 1aeiE1 LEU 108 HB2 0.16 0.14 0.10 -0.04 1.64 2.00 1aeiE1 LEU 108 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.57 1aeiE1 LEU 108 HG 0.07 0.12 -0.04 -0.04 1.64 1.75 1aeiE1 LEU 108 HD13 0.08 -0.00 -0.10 -0.04 0.93 0.87 1aeiE1 LEU 108 HD23 0.00 0.00 -0.08 -0.04 0.89 0.78 1aeiE1 ILE 109 H 0.14 0.38 -0.19 -0.55 8.25 8.04 1aeiE1 ILE 109 HA 0.08 0.01 0.42 -0.75 4.18 3.94 1aeiE1 ILE 109 HB 0.14 0.04 0.05 -0.04 1.89 2.08 1aeiE1 ILE 109 HG12 0.32 -0.03 -0.05 -0.04 1.49 1.68 1aeiE1 ILE 109 HG13 0.34 0.17 0.01 -0.04 1.21 1.69 1aeiE1 ILE 109 HG23 0.09 0.03 -0.17 -0.04 0.93 0.84 1aeiE1 ILE 109 HD13 0.07 -0.03 -0.24 -0.04 0.88 0.65 1aeiE1 ASP 110 H 0.15 0.49 -0.09 -0.55 8.40 8.41 1aeiE1 ASP 110 HA 0.29 0.02 0.31 -0.75 4.63 4.50 1aeiE1 ASP 110 HB2 0.16 0.12 0.04 -0.04 2.71 2.98 1aeiE1 ASP 110 HB3 0.30 -0.02 -0.12 -0.04 2.70 2.82 1aeiE1 ILE 111 H 0.09 0.36 -0.52 -0.55 8.25 7.64 1aeiE1 ILE 111 HA 0.10 0.13 0.66 -0.75 4.18 4.32 1aeiE1 ILE 111 HB 0.03 0.04 0.02 -0.04 1.89 1.95 1aeiE1 ILE 111 HG12 0.03 -0.04 -0.09 -0.04 1.49 1.36 1aeiE1 ILE 111 HG13 0.08 -0.05 -0.21 -0.04 1.21 0.99 1aeiE1 ILE 111 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.76 1aeiE1 ILE 111 HD13 -0.01 0.00 -0.14 -0.04 0.88 0.70 1aeiE1 LEU 112 H 0.03 0.52 0.03 -0.55 8.37 8.40 1aeiE1 LEU 112 HA -0.02 0.11 0.69 -0.75 4.35 4.38 1aeiE1 LEU 112 HB2 -0.04 0.13 0.18 -0.04 1.64 1.87 1aeiE1 LEU 112 HB3 -0.07 -0.04 0.05 -0.04 1.64 1.54 1aeiE1 LEU 112 HG -0.02 -0.01 -0.04 -0.04 1.64 1.53 1aeiE1 LEU 112 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 1aeiE1 LEU 112 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 1aeiE1 CYS 113 H -0.00 0.36 0.11 -0.55 8.50 8.42 1aeiE1 CYS 113 HA -0.03 0.12 0.39 -0.75 4.58 4.31 1aeiE1 CYS 113 HB2 -0.03 0.18 0.10 -0.04 2.97 3.18 1aeiE1 CYS 113 HB3 -0.07 -0.02 0.07 -0.04 2.97 2.91 1aeiE1 THR 114 H 0.01 0.16 -0.63 -0.55 8.28 7.28 1aeiE1 THR 114 HA -0.02 0.22 0.82 -0.75 4.39 4.65 1aeiE1 THR 114 HB -0.01 -0.08 0.09 -0.04 4.32 4.28 1aeiE1 THR 114 HG23 -0.44 -0.00 -0.20 -0.04 1.22 0.53 1aeiE1 GLN 115 H 0.02 0.26 -0.22 -0.55 8.47 7.99 1aeiE1 GLN 115 HE21 0.09 -0.07 0.02 -0.04 6.97 6.97 1aeiE1 GLN 115 HE22 0.05 0.19 0.09 -0.04 7.69 7.98 1aeiE1 GLN 115 HA 0.03 0.05 0.60 -0.75 4.36 4.28 1aeiE1 GLN 115 HB2 0.01 0.17 0.08 -0.04 2.15 2.37 1aeiE1 GLN 115 HB3 -0.02 0.03 -0.02 -0.04 2.02 1.97 1aeiE1 GLN 115 HG2 0.01 0.04 -0.05 -0.04 2.40 2.36 1aeiE1 GLN 115 HG3 0.01 -0.22 0.01 -0.04 2.39 2.15 1aeiE1 SER 116 H -0.02 0.06 0.15 -0.55 8.46 8.10 1aeiE1 SER 116 HA -0.13 0.34 0.96 -0.75 4.49 4.89 1aeiE1 SER 116 HB2 -0.09 0.00 0.21 -0.04 3.95 4.03 1aeiE1 SER 116 HB3 -0.07 0.13 0.14 -0.04 3.93 4.09 1aeiE1 ASN 117 H -0.08 0.20 0.17 -0.55 8.53 8.28 1aeiE1 ASN 117 HD21 -0.01 0.26 0.05 -0.04 7.03 7.28 1aeiE1 ASN 117 HD22 -0.00 -0.09 0.09 -0.04 7.74 7.69 1aeiE1 ASN 117 HA -0.14 0.16 0.35 -0.75 4.76 4.37 1aeiE1 ASN 117 HB2 -0.00 -0.09 0.25 -0.04 2.88 3.00 1aeiE1 ASN 117 HB3 0.05 0.14 0.11 -0.04 2.79 3.05 1aeiE1 ALA 118 H 0.00 0.09 0.01 -0.55 8.40 7.95 1aeiE1 ALA 118 HA 0.15 0.13 0.31 -0.75 4.34 4.19 1aeiE1 ALA 118 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1aeiE1 GLN 119 H -0.01 0.04 -0.35 -0.55 8.47 7.61 1aeiE1 GLN 119 HE21 0.06 0.11 0.02 -0.04 6.97 7.12 1aeiE1 GLN 119 HE22 0.04 0.00 0.02 -0.04 7.69 7.72 1aeiE1 GLN 119 HA 0.02 0.06 0.57 -0.75 4.36 4.26 1aeiE1 GLN 119 HB2 -0.01 0.07 0.14 -0.04 2.15 2.31 1aeiE1 GLN 119 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1aeiE1 GLN 119 HG2 0.02 0.04 0.04 -0.04 2.40 2.47 1aeiE1 GLN 119 HG3 0.01 -0.08 0.05 -0.04 2.39 2.33 1aeiE1 ILE 120 H -0.08 0.61 -0.13 -0.55 8.25 8.10 1aeiE1 ILE 120 HA -0.05 -0.00 0.38 -0.75 4.18 3.75 1aeiE1 ILE 120 HB -0.23 0.20 0.22 -0.04 1.89 2.04 1aeiE1 ILE 120 HG12 -0.07 0.00 -0.03 -0.04 1.49 1.35 1aeiE1 ILE 120 HG13 -0.10 0.13 -0.05 -0.04 1.21 1.15 1aeiE1 ILE 120 HG23 -0.23 -0.00 -0.21 -0.04 0.93 0.45 1aeiE1 ILE 120 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.75 1aeiE1 HIS 121 H -0.14 0.46 -0.18 -0.55 8.41 8.00 1aeiE1 HIS 121 HA 0.00 0.07 0.36 -0.75 4.63 4.30 1aeiE1 HIS 121 HB2 -0.00 0.05 0.13 -0.04 3.26 3.40 1aeiE1 HIS 121 HB3 0.00 -0.04 0.01 -0.04 3.20 3.13 1aeiE1 HIS 121 HD2 -0.01 -0.16 -0.20 -0.04 6.97 6.56 1aeiE1 HIS 121 HE1 -0.01 0.24 0.04 -0.04 7.75 7.98 1aeiE1 ALA 122 H 0.07 0.34 -0.36 -0.55 8.40 7.90 1aeiE1 ALA 122 HA 0.06 0.04 0.50 -0.75 4.34 4.18 1aeiE1 ALA 122 HB3 0.05 0.02 0.16 -0.04 1.41 1.59 1aeiE1 ILE 123 H 0.04 0.65 0.10 -0.55 8.25 8.49 1aeiE1 ILE 123 HA 0.07 -0.04 0.39 -0.75 4.18 3.84 1aeiE1 ILE 123 HB 0.01 0.14 0.12 -0.04 1.89 2.12 1aeiE1 ILE 123 HG12 0.05 -0.08 0.04 -0.04 1.49 1.46 1aeiE1 ILE 123 HG13 0.04 0.05 0.14 -0.04 1.21 1.39 1aeiE1 ILE 123 HG23 0.06 -0.02 -0.18 -0.04 0.93 0.74 1aeiE1 ILE 123 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.78 1aeiE1 LYS 124 H 0.03 0.76 -0.20 -0.55 8.42 8.45 1aeiE1 LYS 124 HA 0.02 -0.07 0.58 -0.75 4.32 4.10 1aeiE1 LYS 124 HB2 0.06 0.22 0.14 -0.04 1.87 2.24 1aeiE1 LYS 124 HB3 0.06 -0.03 -0.02 -0.04 1.79 1.76 1aeiE1 LYS 124 HG2 -0.02 -0.18 0.06 -0.04 1.46 1.28 1aeiE1 LYS 124 HG3 -0.04 -0.05 0.03 -0.04 1.46 1.36 1aeiE1 LYS 124 HD2 -0.04 0.12 0.04 -0.04 1.69 1.76 1aeiE1 LYS 124 HD3 -0.01 0.04 -0.17 -0.04 1.68 1.50 1aeiE1 LYS 124 HE2 0.20 0.01 -0.02 -0.04 2.99 3.14 1aeiE1 LYS 124 HE3 0.07 -0.12 0.01 -0.04 2.99 2.91 1aeiE1 ALA 125 H 0.07 0.42 -0.19 -0.55 8.40 8.16 1aeiE1 ALA 125 HA 0.07 0.04 0.50 -0.75 4.34 4.20 1aeiE1 ALA 125 HB3 0.05 0.04 0.18 -0.04 1.41 1.63 1aeiE1 ALA 126 H 0.07 0.61 0.05 -0.55 8.40 8.58 1aeiE1 ALA 126 HA 0.01 0.03 0.44 -0.75 4.34 4.06 1aeiE1 ALA 126 HB3 0.04 -0.00 -0.08 -0.04 1.41 1.32 1aeiE1 PHE 127 H 0.22 0.50 -0.26 -0.55 8.34 8.26 1aeiE1 PHE 127 HA 0.06 0.01 0.48 -0.75 4.62 4.42 1aeiE1 PHE 127 HB2 0.10 0.09 0.16 -0.04 3.15 3.46 1aeiE1 PHE 127 HB3 0.08 0.09 0.16 -0.04 3.06 3.35 1aeiE1 PHE 127 HD2 0.17 0.12 -0.23 -0.04 7.28 7.30 1aeiE1 PHE 127 HE2 0.08 -0.04 -0.28 -0.04 7.38 7.09 1aeiE1 PHE 127 HZ 0.02 0.03 -0.14 -0.04 7.32 7.19 1aeiE1 LYS 128 H 0.24 0.49 -0.06 -0.55 8.42 8.52 1aeiE1 LYS 128 HA 0.21 0.32 0.38 -0.75 4.32 4.47 1aeiE1 LYS 128 HB2 0.14 -0.06 0.19 -0.04 1.87 2.10 1aeiE1 LYS 128 HB3 0.09 0.11 0.24 -0.04 1.79 2.19 1aeiE1 LYS 128 HG2 0.06 -0.06 -0.01 -0.04 1.46 1.42 1aeiE1 LYS 128 HG3 0.05 -0.01 -0.15 -0.04 1.46 1.31 1aeiE1 LYS 128 HD2 0.07 0.01 -0.08 -0.04 1.69 1.65 1aeiE1 LYS 128 HD3 0.12 0.14 -0.22 -0.04 1.68 1.68 1aeiE1 LYS 128 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 1aeiE1 LYS 128 HE3 0.05 0.04 -0.07 -0.04 2.99 2.98 1aeiE1 LEU 129 H 0.02 0.46 -0.29 -0.55 8.37 8.01 1aeiE1 LEU 129 HA -0.03 0.06 0.49 -0.75 4.35 4.11 1aeiE1 LEU 129 HB2 -0.01 0.05 0.09 -0.04 1.64 1.73 1aeiE1 LEU 129 HB3 -0.06 0.07 0.17 -0.04 1.64 1.78 1aeiE1 LEU 129 HG -0.07 0.02 -0.14 -0.04 1.64 1.41 1aeiE1 LEU 129 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1aeiE1 LEU 129 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.72 1aeiE1 LEU 130 H -0.23 0.59 0.04 -0.55 8.37 8.22 1aeiE1 LEU 130 HA -0.31 0.04 0.62 -0.75 4.35 3.95 1aeiE1 LEU 130 HB2 -1.31 0.04 0.06 -0.04 1.64 0.39 1aeiE1 LEU 130 HB3 -1.05 -0.04 0.02 -0.04 1.64 0.52 1aeiE1 LEU 130 HG -0.29 0.22 0.09 -0.04 1.64 1.63 1aeiE1 LEU 130 HD13 -0.38 -0.03 -0.05 -0.04 0.93 0.43 1aeiE1 LEU 130 HD23 -0.22 -0.03 0.01 -0.04 0.89 0.61 1aeiE1 TYR 131 H -0.26 0.52 -0.28 -0.55 8.29 7.72 1aeiE1 TYR 131 HA -0.21 0.25 0.98 -0.75 4.56 4.83 1aeiE1 TYR 131 HB2 -0.63 0.14 -0.05 -0.04 3.06 2.48 1aeiE1 TYR 131 HB3 -0.31 -0.08 0.07 -0.04 2.98 2.62 1aeiE1 TYR 131 HD2 -1.23 0.02 -0.05 -0.04 7.15 5.85 1aeiE1 TYR 131 HE2 -0.42 0.02 -0.22 -0.04 6.85 6.18 1aeiE1 LYS 132 H -0.02 0.34 -0.16 -0.55 8.42 8.03 1aeiE1 LYS 132 HA 0.03 0.14 0.43 -0.75 4.32 4.17 1aeiE1 LYS 132 HB2 0.01 0.00 -0.03 -0.04 1.87 1.81 1aeiE1 LYS 132 HB3 0.03 0.11 -0.38 -0.04 1.79 1.52 1aeiE1 LYS 132 HG2 0.03 -0.04 0.07 -0.04 1.46 1.48 1aeiE1 LYS 132 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.38 1aeiE1 LYS 132 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.60 1aeiE1 LYS 132 HD3 0.05 0.11 -0.20 -0.04 1.68 1.60 1aeiE1 LYS 132 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1aeiE1 LYS 132 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1aeiE1 GLU 133 H 0.15 0.26 -0.79 -0.55 8.60 7.67 1aeiE1 GLU 133 HA 0.12 0.15 0.83 -0.75 4.29 4.64 1aeiE1 GLU 133 HB2 0.19 0.14 0.04 -0.04 2.09 2.42 1aeiE1 GLU 133 HB3 0.27 -0.08 -0.03 -0.04 1.99 2.10 1aeiE1 GLU 133 HG2 0.09 0.07 -0.05 -0.04 2.34 2.40 1aeiE1 GLU 133 HG3 0.10 0.01 0.00 -0.04 2.34 2.41 1aeiE1 ASP 134 H 0.13 0.17 0.10 -0.55 8.40 8.25 1aeiE1 ASP 134 HA 0.12 0.20 0.82 -0.75 4.63 5.01 1aeiE1 ASP 134 HB2 0.06 0.14 0.03 -0.04 2.71 2.90 1aeiE1 ASP 134 HB3 0.03 -0.10 0.16 -0.04 2.70 2.76 1aeiE1 LEU 135 H -0.07 0.31 0.09 -0.55 8.37 8.15 1aeiE1 LEU 135 HA -0.75 0.08 0.21 -0.75 4.35 3.14 1aeiE1 LEU 135 HB2 -0.72 0.07 0.11 -0.04 1.64 1.06 1aeiE1 LEU 135 HB3 -0.25 0.02 0.11 -0.04 1.64 1.47 1aeiE1 LEU 135 HG -0.28 -0.00 -0.21 -0.04 1.64 1.10 1aeiE1 LEU 135 HD13 -0.74 -0.01 -0.04 -0.04 0.93 0.10 1aeiE1 LEU 135 HD23 -0.19 0.02 -0.10 -0.04 0.89 0.58 1aeiE1 GLU 136 H -0.10 0.12 -0.22 -0.55 8.60 7.85 1aeiE1 GLU 136 HA -0.11 0.09 0.33 -0.75 4.29 3.86 1aeiE1 GLU 136 HB2 -0.06 0.08 0.06 -0.04 2.09 2.13 1aeiE1 GLU 136 HB3 -0.04 -0.00 0.04 -0.04 1.99 1.94 1aeiE1 GLU 136 HG2 -0.05 -0.05 -0.06 -0.04 2.34 2.14 1aeiE1 GLU 136 HG3 -0.06 0.04 0.01 -0.04 2.34 2.29 1aeiE1 LYS 137 H -0.04 0.05 -0.29 -0.55 8.42 7.59 1aeiE1 LYS 137 HA -0.02 0.06 0.22 -0.75 4.32 3.83 1aeiE1 LYS 137 HB2 0.00 -0.07 0.10 -0.04 1.87 1.87 1aeiE1 LYS 137 HB3 0.02 0.09 0.12 -0.04 1.79 1.97 1aeiE1 LYS 137 HG2 0.00 0.01 0.04 -0.04 1.46 1.48 1aeiE1 LYS 137 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 1aeiE1 LYS 137 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1aeiE1 LYS 137 HD3 0.03 -0.04 0.02 -0.04 1.68 1.64 1aeiE1 LYS 137 HE2 0.02 -0.00 -0.18 -0.04 2.99 2.78 1aeiE1 LYS 137 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 1aeiE1 GLU 138 H -0.06 0.44 -0.24 -0.55 8.60 8.20 1aeiE1 GLU 138 HA -0.00 0.06 0.41 -0.75 4.29 4.01 1aeiE1 GLU 138 HB2 -0.15 0.07 0.05 -0.04 2.09 2.03 1aeiE1 GLU 138 HB3 0.02 0.01 -0.04 -0.04 1.99 1.93 1aeiE1 GLU 138 HG2 0.09 0.01 -0.07 -0.04 2.34 2.33 1aeiE1 GLU 138 HG3 0.32 -0.03 -0.20 -0.04 2.34 2.40 1aeiE1 ILE 139 H -0.12 0.58 -0.11 -0.55 8.25 8.05 1aeiE1 ILE 139 HA -0.08 0.02 0.34 -0.75 4.18 3.71 1aeiE1 ILE 139 HB -0.12 0.05 0.10 -0.04 1.89 1.88 1aeiE1 ILE 139 HG12 -0.17 0.10 -0.01 -0.04 1.49 1.37 1aeiE1 ILE 139 HG13 -0.15 -0.02 -0.10 -0.04 1.21 0.90 1aeiE1 ILE 139 HG23 -0.14 -0.02 -0.24 -0.04 0.93 0.49 1aeiE1 ILE 139 HD13 -0.11 -0.02 -0.07 -0.04 0.88 0.64 1aeiE1 ILE 140 H -0.06 0.69 -0.07 -0.55 8.25 8.26 1aeiE1 ILE 140 HA -0.04 -0.02 0.52 -0.75 4.18 3.89 1aeiE1 ILE 140 HB -0.03 0.13 0.10 -0.04 1.89 2.05 1aeiE1 ILE 140 HG12 -0.04 -0.07 -0.03 -0.04 1.49 1.30 1aeiE1 ILE 140 HG13 -0.05 0.01 0.01 -0.04 1.21 1.14 1aeiE1 ILE 140 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1aeiE1 ILE 140 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.68 1aeiE1 SER 141 H -0.02 0.31 -0.41 -0.55 8.46 7.79 1aeiE1 SER 141 HA -0.01 0.04 0.54 -0.75 4.49 4.31 1aeiE1 SER 141 HB2 -0.01 0.08 0.11 -0.04 3.95 4.10 1aeiE1 SER 141 HB3 -0.00 -0.06 -0.00 -0.04 3.93 3.83 1aeiE1 GLU 142 H -0.02 0.46 0.02 -0.55 8.60 8.51 1aeiE1 GLU 142 HA -0.00 0.15 0.77 -0.75 4.29 4.45 1aeiE1 GLU 142 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 1aeiE1 GLU 142 HB3 -0.01 0.01 0.17 -0.04 1.99 2.13 1aeiE1 GLU 142 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.31 1aeiE1 GLU 142 HG3 -0.03 -0.09 -0.07 -0.04 2.34 2.10 1aeiE1 THR 143 H -0.01 0.39 -0.24 -0.55 8.28 7.87 1aeiE1 THR 143 HA 0.06 0.16 0.91 -0.75 4.39 4.77 1aeiE1 THR 143 HB 0.13 -0.16 0.06 -0.04 4.32 4.31 1aeiE1 THR 143 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.99 1aeiE1 SER 144 H 0.09 0.09 0.16 -0.55 8.46 8.25 1aeiE1 SER 144 HA 0.02 0.27 0.60 -0.75 4.49 4.63 1aeiE1 SER 144 HB2 0.03 -0.06 0.10 -0.04 3.95 3.98 1aeiE1 SER 144 HB3 0.02 0.11 0.16 -0.04 3.93 4.18 1aeiE1 GLY 145 H 0.03 0.26 0.13 -0.55 8.43 8.30 1aeiE1 GLY 145 HA2 0.03 0.14 0.34 -0.51 4.01 4.02 1aeiE1 GLY 145 HA3 0.05 -0.00 0.15 -0.51 4.01 3.70 1aeiE1 ASN 146 H 0.07 0.20 0.19 -0.55 8.53 8.45 1aeiE1 ASN 146 HD21 0.09 0.04 0.05 -0.04 7.03 7.17 1aeiE1 ASN 146 HD22 0.12 0.03 0.06 -0.04 7.74 7.91 1aeiE1 ASN 146 HA 0.06 0.10 0.34 -0.75 4.76 4.50 1aeiE1 ASN 146 HB2 0.09 -0.01 0.20 -0.04 2.88 3.12 1aeiE1 ASN 146 HB3 0.10 0.04 0.02 -0.04 2.79 2.91 1aeiE1 PHE 147 H 0.19 0.15 -0.12 -0.55 8.34 8.01 1aeiE1 PHE 147 HA -0.04 0.07 0.32 -0.75 4.62 4.22 1aeiE1 PHE 147 HB2 -0.02 -0.11 0.09 -0.04 3.15 3.07 1aeiE1 PHE 147 HB3 -0.02 0.16 0.10 -0.04 3.06 3.27 1aeiE1 PHE 147 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.13 1aeiE1 PHE 147 HE2 -0.03 0.05 -0.06 -0.04 7.38 7.30 1aeiE1 PHE 147 HZ -0.01 0.10 -0.03 -0.04 7.32 7.34 1aeiE1 GLN 148 H 0.08 0.30 -0.42 -0.55 8.47 7.89 1aeiE1 GLN 148 HE21 -0.01 -0.06 0.06 -0.04 6.97 6.92 1aeiE1 GLN 148 HE22 -0.01 0.52 0.08 -0.04 7.69 8.24 1aeiE1 GLN 148 HA -0.18 0.07 0.17 -0.75 4.36 3.66 1aeiE1 GLN 148 HB2 0.00 -0.05 -0.50 -0.04 2.15 1.56 1aeiE1 GLN 148 HB3 -0.01 0.11 -0.17 -0.04 2.02 1.92 1aeiE1 GLN 148 HG2 -0.06 -0.09 -0.30 -0.04 2.40 1.91 1aeiE1 GLN 148 HG3 -0.05 0.15 -0.17 -0.04 2.39 2.28 1aeiE1 ARG 149 H -0.01 0.51 -0.25 -0.55 8.46 8.16 1aeiE1 ARG 149 HA -0.04 0.03 0.21 -0.75 4.34 3.78 1aeiE1 ARG 149 HB2 0.01 0.06 0.06 -0.04 1.90 1.98 1aeiE1 ARG 149 HB3 -0.00 -0.01 -0.04 -0.04 1.80 1.71 1aeiE1 ARG 149 HG2 -0.01 0.01 -0.05 -0.04 1.67 1.58 1aeiE1 ARG 149 HG3 0.00 0.13 -0.02 -0.04 1.67 1.74 1aeiE1 ARG 149 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.11 1aeiE1 ARG 149 HD3 0.01 0.03 -0.05 -0.04 3.22 3.16 1aeiE1 LEU 150 H -0.05 0.42 -0.30 -0.55 8.37 7.90 1aeiE1 LEU 150 HA -0.04 0.07 0.47 -0.75 4.35 4.09 1aeiE1 LEU 150 HB2 -0.03 -0.04 0.04 -0.04 1.64 1.57 1aeiE1 LEU 150 HB3 -0.05 0.10 0.13 -0.04 1.64 1.78 1aeiE1 LEU 150 HG -0.07 0.02 -0.28 -0.04 1.64 1.27 1aeiE1 LEU 150 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.74 1aeiE1 LEU 150 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 1aeiE1 LEU 151 H -0.26 0.54 -0.08 -0.55 8.37 8.02 1aeiE1 LEU 151 HA -0.17 0.04 0.54 -0.75 4.35 4.00 1aeiE1 LEU 151 HB2 -0.29 0.12 0.06 -0.04 1.64 1.49 1aeiE1 LEU 151 HB3 -0.23 -0.04 -0.01 -0.04 1.64 1.31 1aeiE1 LEU 151 HG -0.83 0.18 -0.00 -0.04 1.64 0.94 1aeiE1 LEU 151 HD13 -0.65 -0.02 -0.10 -0.04 0.93 0.11 1aeiE1 LEU 151 HD23 -0.28 -0.01 -0.12 -0.04 0.89 0.44 1aeiE1 VAL 152 H -0.12 0.65 -0.11 -0.55 8.24 8.11 1aeiE1 VAL 152 HA -0.08 0.00 0.41 -0.75 4.13 3.71 1aeiE1 VAL 152 HB -0.05 0.06 -0.02 -0.04 2.12 2.07 1aeiE1 VAL 152 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 1aeiE1 VAL 152 HG23 -0.06 0.04 -0.12 -0.04 0.95 0.76 1aeiE1 SER 153 H -0.06 0.51 -0.23 -0.55 8.46 8.14 1aeiE1 SER 153 HA -0.03 0.01 0.43 -0.75 4.49 4.15 1aeiE1 SER 153 HB2 -0.04 0.17 0.12 -0.04 3.95 4.15 1aeiE1 SER 153 HB3 -0.02 -0.02 -0.06 -0.04 3.93 3.79 1aeiE1 MET 154 H -0.07 0.38 -0.31 -0.55 8.47 7.92 1aeiE1 MET 154 HA -0.05 0.05 0.29 -0.75 4.52 4.06 1aeiE1 MET 154 HB2 -0.09 0.05 0.16 -0.04 2.15 2.23 1aeiE1 MET 154 HB3 -0.06 0.04 -0.02 -0.04 2.03 1.94 1aeiE1 MET 154 HG2 -0.07 0.14 -0.02 -0.04 2.63 2.64 1aeiE1 MET 154 HG3 -0.05 -0.08 -0.30 -0.04 2.56 2.09 1aeiE1 MET 154 HE3 -0.00 0.08 0.00 -0.04 2.10 2.14 1aeiE1 LEU 155 H -0.08 0.55 -0.17 -0.55 8.37 8.12 1aeiE1 LEU 155 HA -0.09 0.01 0.15 -0.75 4.35 3.66 1aeiE1 LEU 155 HB2 -0.07 0.12 0.03 -0.04 1.64 1.68 1aeiE1 LEU 155 HB3 -0.07 -0.10 0.05 -0.04 1.64 1.48 1aeiE1 LEU 155 HG -0.10 0.17 0.03 -0.04 1.64 1.69 1aeiE1 LEU 155 HD13 -0.11 -0.05 -0.14 -0.04 0.93 0.59 1aeiE1 LEU 155 HD23 -0.10 -0.03 -0.06 -0.04 0.89 0.66 1aeiE1 GLN 156 H -0.05 0.45 -0.66 -0.55 8.47 7.67 1aeiE1 GLN 156 HE21 -0.02 -0.13 -0.10 -0.04 6.97 6.68 1aeiE1 GLN 156 HE22 -0.03 0.54 -0.02 -0.04 7.69 8.13 1aeiE1 GLN 156 HA 0.00 0.05 0.45 -0.75 4.36 4.11 1aeiE1 GLN 156 HB2 -0.01 0.01 0.05 -0.04 2.15 2.15 1aeiE1 GLN 156 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 1aeiE1 GLN 156 HG2 -0.03 0.25 0.08 -0.04 2.40 2.67 1aeiE1 GLN 156 HG3 -0.01 -0.08 -0.01 -0.04 2.39 2.25 1aeiE1 GLY 157 H -0.11 0.46 -0.05 -0.55 8.43 8.18 1aeiE1 GLY 157 HA2 -0.18 -0.03 0.36 -0.51 4.01 3.65 1aeiE1 GLY 157 HA3 -0.40 0.07 0.63 -0.51 4.01 3.80 1aeiE1 GLY 158 H -0.02 0.18 -0.07 -0.55 8.43 7.97 1aeiE1 GLY 158 HA2 0.03 0.21 0.79 -0.51 4.01 4.53 1aeiE1 GLY 158 HA3 0.01 -0.00 0.21 -0.51 4.01 3.72 1aeiE1 ARG 159 H -0.02 -0.00 -0.11 -0.55 8.46 7.78 1aeiE1 ARG 159 HA 0.01 0.25 0.51 -0.75 4.34 4.36 1aeiE1 ARG 159 HB2 -0.01 0.09 0.07 -0.04 1.90 2.01 1aeiE1 ARG 159 HB3 -0.03 -0.19 0.03 -0.04 1.80 1.56 1aeiE1 ARG 159 HG2 0.01 -0.16 -0.49 -0.04 1.67 0.99 1aeiE1 ARG 159 HG3 0.04 0.17 -0.36 -0.04 1.67 1.48 1aeiE1 ARG 159 HD2 -0.09 -0.16 -0.07 -0.04 3.22 2.86 1aeiE1 ARG 159 HD3 0.12 -0.02 -0.13 -0.04 3.22 3.15 1aeiE1 LYS 160 H 0.01 0.77 0.17 -0.55 8.42 8.82 1aeiE1 LYS 160 HA 0.00 0.09 0.57 -0.75 4.32 4.23 1aeiE1 LYS 160 HB2 0.01 0.16 0.19 -0.04 1.87 2.18 1aeiE1 LYS 160 HB3 0.01 -0.12 0.30 -0.04 1.79 1.94 1aeiE1 LYS 160 HG2 0.01 -0.11 -0.04 -0.04 1.46 1.28 1aeiE1 LYS 160 HG3 0.01 0.07 0.02 -0.04 1.46 1.52 1aeiE1 LYS 160 HD2 0.01 0.04 0.03 -0.04 1.69 1.72 1aeiE1 LYS 160 HD3 0.01 -0.09 0.06 -0.04 1.68 1.62 1aeiE1 LYS 160 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1aeiE1 LYS 160 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 1aeiE1 GLU 161 H -0.01 0.51 0.03 -0.55 8.60 8.59 1aeiE1 GLU 161 HA -0.02 0.01 0.18 -0.75 4.29 3.70 1aeiE1 GLU 161 HB2 -0.02 0.04 0.14 -0.04 2.09 2.21 1aeiE1 GLU 161 HB3 -0.04 0.01 0.08 -0.04 1.99 2.00 1aeiE1 GLU 161 HG2 -0.10 -0.01 0.02 -0.04 2.34 2.21 1aeiE1 GLU 161 HG3 -0.04 0.15 -0.09 -0.04 2.34 2.31 1aeiE1 ASP 162 H -0.00 0.09 -0.29 -0.55 8.40 7.65 1aeiE1 ASP 162 HA -0.00 0.17 0.65 -0.75 4.63 4.69 1aeiE1 ASP 162 HB2 0.00 0.02 0.11 -0.04 2.71 2.81 1aeiE1 ASP 162 HB3 -0.00 -0.02 0.02 -0.04 2.70 2.65 1aeiE1 GLU 163 H 0.01 0.37 -0.21 -0.55 8.60 8.22 1aeiE1 GLU 163 HA 0.02 0.09 0.63 -0.75 4.29 4.27 1aeiE1 GLU 163 HB2 0.02 -0.00 0.19 -0.04 2.09 2.25 1aeiE1 GLU 163 HB3 0.02 0.06 0.27 -0.04 1.99 2.29 1aeiE1 GLU 163 HG2 0.02 -0.09 -0.18 -0.04 2.34 2.06 1aeiE1 GLU 163 HG3 0.04 0.09 0.07 -0.04 2.34 2.49 1aeiE1 PRO 164 HA 0.00 0.10 0.74 -0.51 4.44 4.78 1aeiE1 PRO 164 HB2 -0.00 0.05 -0.10 -0.04 2.28 2.20 1aeiE1 PRO 164 HB3 0.00 0.06 0.05 -0.04 2.02 2.08 1aeiE1 PRO 164 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 1aeiE1 PRO 164 HG3 0.01 0.14 0.06 -0.04 2.03 2.19 1aeiE1 PRO 164 HD2 0.03 0.02 0.21 -0.04 3.68 3.90 1aeiE1 PRO 164 HD3 0.02 0.14 0.31 -0.04 3.65 4.08 1aeiE1 VAL 165 H -0.00 0.17 0.07 -0.55 8.24 7.93 1aeiE1 VAL 165 HA -0.00 -0.01 0.36 -0.75 4.13 3.73 1aeiE1 VAL 165 HB -0.02 0.02 0.15 -0.04 2.12 2.23 1aeiE1 VAL 165 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 1aeiE1 VAL 165 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.82 1aeiE1 ASN 166 H 0.00 0.23 0.23 -0.55 8.53 8.44 1aeiE1 ASN 166 HD21 -0.27 0.01 0.03 -0.04 7.03 6.76 1aeiE1 ASN 166 HD22 -0.14 0.11 0.04 -0.04 7.74 7.71 1aeiE1 ASN 166 HA -0.07 0.18 0.83 -0.75 4.76 4.95 1aeiE1 ASN 166 HB2 -0.07 0.17 -0.04 -0.04 2.88 2.90 1aeiE1 ASN 166 HB3 -0.05 -0.01 0.21 -0.04 2.79 2.90 1aeiE1 ALA 167 H -0.05 0.28 0.05 -0.55 8.40 8.14 1aeiE1 ALA 167 HA 0.01 0.07 0.39 -0.75 4.34 4.05 1aeiE1 ALA 167 HB3 -0.00 0.05 0.08 -0.04 1.41 1.49 1aeiE1 ALA 168 H -0.09 0.12 -0.10 -0.55 8.40 7.78 1aeiE1 ALA 168 HA -0.00 0.12 0.37 -0.75 4.34 4.07 1aeiE1 ALA 168 HB3 -0.08 0.03 0.06 -0.04 1.41 1.37 1aeiE1 HIS 169 H -0.15 0.09 -0.32 -0.55 8.41 7.49 1aeiE1 HIS 169 HA 0.01 0.09 0.52 -0.75 4.63 4.50 1aeiE1 HIS 169 HB2 0.00 0.06 0.15 -0.04 3.26 3.44 1aeiE1 HIS 169 HB3 0.00 0.02 0.03 -0.04 3.20 3.21 1aeiE1 HIS 169 HD2 0.00 0.05 0.04 -0.04 6.97 7.01 1aeiE1 HIS 169 HE1 0.00 0.04 -0.03 -0.04 7.75 7.71 1aeiE1 ALA 170 H 0.07 0.59 0.08 -0.55 8.40 8.60 1aeiE1 ALA 170 HA 0.05 0.01 0.44 -0.75 4.34 4.08 1aeiE1 ALA 170 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 1aeiE1 ALA 171 H 0.05 0.61 -0.16 -0.55 8.40 8.35 1aeiE1 ALA 171 HA 0.04 0.00 0.49 -0.75 4.34 4.12 1aeiE1 ALA 171 HB3 0.03 0.05 0.08 -0.04 1.41 1.53 1aeiE1 GLU 172 H 0.07 0.58 0.02 -0.55 8.60 8.71 1aeiE1 GLU 172 HA 0.03 0.04 0.59 -0.75 4.29 4.20 1aeiE1 GLU 172 HB2 0.07 0.05 0.26 -0.04 2.09 2.43 1aeiE1 GLU 172 HB3 0.02 -0.05 0.04 -0.04 1.99 1.97 1aeiE1 GLU 172 HG2 0.04 -0.03 0.06 -0.04 2.34 2.36 1aeiE1 GLU 172 HG3 0.06 0.05 0.09 -0.04 2.34 2.50 1aeiE1 ASP 173 H 0.05 0.71 -0.06 -0.55 8.40 8.55 1aeiE1 ASP 173 HA 0.01 0.05 0.28 -0.75 4.63 4.23 1aeiE1 ASP 173 HB2 0.04 0.08 0.11 -0.04 2.71 2.90 1aeiE1 ASP 173 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.62 1aeiE1 ALA 174 H 0.07 0.69 0.00 -0.55 8.40 8.62 1aeiE1 ALA 174 HA 0.19 -0.02 0.44 -0.75 4.34 4.20 1aeiE1 ALA 174 HB3 0.15 0.03 0.08 -0.04 1.41 1.63 1aeiE1 ALA 175 H 0.06 0.51 -0.35 -0.55 8.40 8.08 1aeiE1 ALA 175 HA 0.07 0.02 0.19 -0.75 4.34 3.87 1aeiE1 ALA 175 HB3 0.02 0.07 0.12 -0.04 1.41 1.58 1aeiE1 ALA 176 H 0.05 0.39 -0.29 -0.55 8.40 8.00 1aeiE1 ALA 176 HA 0.02 0.01 0.37 -0.75 4.34 3.99 1aeiE1 ALA 176 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 1aeiE1 ILE 177 H 0.01 0.67 -0.12 -0.55 8.25 8.26 1aeiE1 ILE 177 HA -0.42 -0.02 0.41 -0.75 4.18 3.39 1aeiE1 ILE 177 HB 0.01 0.16 0.21 -0.04 1.89 2.23 1aeiE1 ILE 177 HG12 -0.45 -0.06 -0.06 -0.04 1.49 0.88 1aeiE1 ILE 177 HG13 -0.13 0.09 0.03 -0.04 1.21 1.15 1aeiE1 ILE 177 HG23 -0.46 -0.03 -0.10 -0.04 0.93 0.30 1aeiE1 ILE 177 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.72 1aeiE1 TYR 178 H 0.28 0.61 -0.18 -0.55 8.29 8.45 1aeiE1 TYR 178 HA 0.30 -0.07 0.29 -0.75 4.56 4.31 1aeiE1 TYR 178 HB2 0.07 0.06 0.08 -0.04 3.06 3.23 1aeiE1 TYR 178 HB3 0.03 0.24 0.19 -0.04 2.98 3.40 1aeiE1 TYR 178 HD2 -0.21 0.02 -0.08 -0.04 7.15 6.84 1aeiE1 TYR 178 HE2 -0.07 -0.03 -0.04 -0.04 6.85 6.66 1aeiE1 GLN 179 H 0.16 0.62 -0.04 -0.55 8.47 8.67 1aeiE1 GLN 179 HE21 0.06 0.06 0.07 -0.04 6.97 7.13 1aeiE1 GLN 179 HE22 0.04 -0.03 0.04 -0.04 7.69 7.70 1aeiE1 GLN 179 HA 0.02 0.02 0.31 -0.75 4.36 3.95 1aeiE1 GLN 179 HB2 0.04 0.07 0.07 -0.04 2.15 2.28 1aeiE1 GLN 179 HB3 0.03 -0.03 -0.03 -0.04 2.02 1.95 1aeiE1 GLN 179 HG2 0.14 0.14 0.07 -0.04 2.40 2.71 1aeiE1 GLN 179 HG3 0.06 -0.05 0.01 -0.04 2.39 2.37 1aeiE1 ALA 180 H -0.04 0.31 -0.73 -0.55 8.40 7.38 1aeiE1 ALA 180 HA 0.01 -0.04 0.40 -0.75 4.34 3.95 1aeiE1 ALA 180 HB3 -0.13 0.06 0.15 -0.04 1.41 1.45 1aeiE1 GLY 181 H -0.01 0.36 -0.25 -0.55 8.43 7.98 1aeiE1 GLY 181 HA2 0.12 0.14 0.63 -0.51 4.01 4.39 1aeiE1 GLY 181 HA3 0.26 -0.14 0.32 -0.51 4.01 3.94 1aeiE1 GLU 182 H -0.06 0.02 0.18 -0.55 8.60 8.19 1aeiE1 GLU 182 HA -0.11 0.10 0.44 -0.75 4.29 3.97 1aeiE1 GLU 182 HB2 -0.88 -0.01 0.18 -0.04 2.09 1.34 1aeiE1 GLU 182 HB3 -0.27 -0.00 0.07 -0.04 1.99 1.74 1aeiE1 GLU 182 HG2 -0.01 0.05 0.09 -0.04 2.34 2.43 1aeiE1 GLU 182 HG3 0.07 -0.04 0.12 -0.04 2.34 2.44 1aeiE1 GLY 183 H -0.44 0.60 -0.19 -0.55 8.43 7.85 1aeiE1 GLY 183 HA2 -0.08 -0.01 0.08 -0.51 4.01 3.49 1aeiE1 GLY 183 HA3 -0.09 -0.09 0.19 -0.51 4.01 3.52 1aeiE1 GLN 184 H -0.08 0.67 -0.58 -0.55 8.47 7.93 1aeiE1 GLN 184 HE21 0.01 -0.19 -0.08 -0.04 6.97 6.67 1aeiE1 GLN 184 HE22 0.00 0.42 -0.05 -0.04 7.69 8.02 1aeiE1 GLN 184 HA -0.02 -0.07 0.45 -0.75 4.36 3.96 1aeiE1 GLN 184 HB2 -0.01 -0.28 0.01 -0.04 2.15 1.83 1aeiE1 GLN 184 HB3 -0.01 0.15 -0.16 -0.04 2.02 1.95 1aeiE1 GLN 184 HG2 -0.02 0.12 -0.54 -0.04 2.40 1.93 1aeiE1 GLN 184 HG3 -0.03 0.27 -0.73 -0.04 2.39 1.86 1aeiE1 ILE 185 H -0.02 0.01 0.08 -0.55 8.25 7.77 1aeiE1 ILE 185 HA -0.03 0.08 0.42 -0.75 4.18 3.90 1aeiE1 ILE 185 HB -0.02 -0.11 0.22 -0.04 1.89 1.95 1aeiE1 ILE 185 HG12 -0.02 0.04 0.06 -0.04 1.49 1.53 1aeiE1 ILE 185 HG13 -0.02 -0.01 0.07 -0.04 1.21 1.21 1aeiE1 ILE 185 HG23 -0.02 -0.00 0.04 -0.04 0.93 0.90 1aeiE1 ILE 185 HD13 -0.01 -0.01 0.05 -0.04 0.88 0.87 1aeiE1 GLY 186 H -0.03 -0.07 0.00 -0.55 8.43 7.79 1aeiE1 GLY 186 HA2 -0.06 0.04 0.18 -0.51 4.01 3.66 1aeiE1 GLY 186 HA3 -0.04 -0.10 0.32 -0.51 4.01 3.68 1aeiE1 THR 187 H -0.06 0.16 0.15 -0.55 8.28 7.98 1aeiE1 THR 187 HA -0.02 0.58 0.79 -0.75 4.39 4.98 1aeiE1 THR 187 HB -0.26 -0.19 0.08 -0.04 4.32 3.91 1aeiE1 THR 187 HG23 -0.50 -0.01 -0.13 -0.04 1.22 0.53 1aeiE1 ASP 188 H 0.08 0.68 0.18 -0.55 8.40 8.79 1aeiE1 ASP 188 HA 0.05 0.09 0.83 -0.75 4.63 4.85 1aeiE1 ASP 188 HB2 0.03 0.12 0.15 -0.04 2.71 2.97 1aeiE1 ASP 188 HB3 0.06 0.04 0.23 -0.04 2.70 2.99 1aeiE1 GLU 189 H 0.11 0.31 -0.09 -0.55 8.60 8.38 1aeiE1 GLU 189 HA 0.48 0.16 0.55 -0.75 4.29 4.72 1aeiE1 GLU 189 HB2 0.15 -0.01 0.07 -0.04 2.09 2.26 1aeiE1 GLU 189 HB3 0.24 -0.02 -0.00 -0.04 1.99 2.16 1aeiE1 GLU 189 HG2 0.45 -0.04 0.01 -0.04 2.34 2.72 1aeiE1 GLU 189 HG3 0.20 0.08 -0.05 -0.04 2.34 2.52 1aeiE1 SER 190 H 0.11 0.12 -0.17 -0.55 8.46 7.98 1aeiE1 SER 190 HA 0.07 0.06 0.26 -0.75 4.49 4.13 1aeiE1 SER 190 HB2 0.05 0.03 -0.01 -0.04 3.95 3.97 1aeiE1 SER 190 HB3 0.04 0.06 0.01 -0.04 3.93 4.00 1aeiE1 ARG 191 H 0.08 0.12 -0.40 -0.55 8.46 7.70 1aeiE1 ARG 191 HA 0.00 0.03 0.31 -0.75 4.34 3.92 1aeiE1 ARG 191 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.85 1aeiE1 ARG 191 HB3 -0.10 0.14 0.02 -0.04 1.80 1.82 1aeiE1 ARG 191 HG2 -0.07 0.15 -0.14 -0.04 1.67 1.57 1aeiE1 ARG 191 HG3 -0.16 -0.01 -0.27 -0.04 1.67 1.19 1aeiE1 ARG 191 HD2 -0.03 0.01 -0.06 -0.04 3.22 3.09 1aeiE1 ARG 191 HD3 -0.04 -0.08 0.05 -0.04 3.22 3.11 1aeiE1 PHE 192 H 0.31 0.30 -0.21 -0.55 8.34 8.19 1aeiE1 PHE 192 HA 0.04 0.05 0.46 -0.75 4.62 4.42 1aeiE1 PHE 192 HB2 0.19 0.08 0.18 -0.04 3.15 3.55 1aeiE1 PHE 192 HB3 -0.03 -0.02 -0.04 -0.04 3.06 2.93 1aeiE1 PHE 192 HD2 0.12 0.06 -0.02 -0.04 7.28 7.40 1aeiE1 PHE 192 HE2 -0.02 0.02 -0.19 -0.04 7.38 7.15 1aeiE1 PHE 192 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.20 1aeiE1 ASN 193 H 0.19 0.53 -0.05 -0.55 8.53 8.66 1aeiE1 ASN 193 HD21 -0.00 0.08 -0.18 -0.04 7.03 6.88 1aeiE1 ASN 193 HD22 0.01 0.03 -0.32 -0.04 7.74 7.43 1aeiE1 ASN 193 HA 0.03 0.02 0.30 -0.75 4.76 4.37 1aeiE1 ASN 193 HB2 0.08 0.01 0.02 -0.04 2.88 2.94 1aeiE1 ASN 193 HB3 0.05 0.07 0.03 -0.04 2.79 2.91 1aeiE1 ALA 194 H 0.05 0.71 -0.08 -0.55 8.40 8.54 1aeiE1 ALA 194 HA 0.02 0.04 0.41 -0.75 4.34 4.05 1aeiE1 ALA 194 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 1aeiE1 VAL 195 H 0.01 0.50 -0.14 -0.55 8.24 8.05 1aeiE1 VAL 195 HA 0.01 -0.01 0.44 -0.75 4.13 3.81 1aeiE1 VAL 195 HB -0.01 0.11 0.16 -0.04 2.12 2.34 1aeiE1 VAL 195 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 1aeiE1 VAL 195 HG23 -0.03 0.02 0.05 -0.04 0.95 0.94 1aeiE1 LEU 196 H 0.05 0.63 -0.08 -0.55 8.37 8.42 1aeiE1 LEU 196 HA 0.06 0.03 0.18 -0.75 4.35 3.86 1aeiE1 LEU 196 HB2 0.05 0.17 0.07 -0.04 1.64 1.89 1aeiE1 LEU 196 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 1aeiE1 LEU 196 HG 0.10 -0.03 -0.02 -0.04 1.64 1.65 1aeiE1 LEU 196 HD13 0.13 0.00 -0.07 -0.04 0.93 0.96 1aeiE1 LEU 196 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.83 1aeiE1 ALA 197 H 0.03 0.27 -0.60 -0.55 8.40 7.55 1aeiE1 ALA 197 HA 0.03 0.16 0.87 -0.75 4.34 4.64 1aeiE1 ALA 197 HB3 0.01 -0.02 0.04 -0.04 1.41 1.39 1aeiE1 THR 198 H 0.02 0.39 -0.00 -0.55 8.28 8.14 1aeiE1 THR 198 HA 0.01 0.23 1.05 -0.75 4.39 4.94 1aeiE1 THR 198 HB 0.01 -0.10 0.02 -0.04 4.32 4.20 1aeiE1 THR 198 HG23 0.00 0.00 -0.08 -0.04 1.22 1.11 1aeiE1 ARG 199 H 0.02 0.40 0.08 -0.55 8.46 8.41 1aeiE1 ARG 199 HA 0.02 0.06 0.56 -0.75 4.34 4.22 1aeiE1 ARG 199 HB2 -0.00 0.06 -0.07 -0.04 1.90 1.85 1aeiE1 ARG 199 HB3 0.00 -0.11 0.03 -0.04 1.80 1.68 1aeiE1 ARG 199 HG2 0.01 0.29 0.21 -0.04 1.67 2.14 1aeiE1 ARG 199 HG3 -0.00 -0.06 -0.02 -0.04 1.67 1.55 1aeiE1 ARG 199 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.11 1aeiE1 ARG 199 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1aeiE1 SER 200 H 0.02 0.06 0.13 -0.55 8.46 8.13 1aeiE1 SER 200 HA 0.05 0.09 0.25 -0.75 4.49 4.13 1aeiE1 SER 200 HB2 0.02 0.08 0.13 -0.04 3.95 4.15 1aeiE1 SER 200 HB3 0.02 0.23 0.19 -0.04 3.93 4.33 1aeiE1 TYR 201 H 0.14 0.16 0.14 -0.55 8.29 8.17 1aeiE1 TYR 201 HA -0.05 0.11 0.42 -0.75 4.56 4.29 1aeiE1 TYR 201 HB2 -0.01 -0.02 0.19 -0.04 3.06 3.18 1aeiE1 TYR 201 HB3 -0.01 0.06 0.04 -0.04 2.98 3.04 1aeiE1 TYR 201 HD2 -0.02 0.01 -0.05 -0.04 7.15 7.05 1aeiE1 TYR 201 HE2 -0.03 0.07 -0.10 -0.04 6.85 6.75 1aeiE1 PRO 202 HA 0.02 0.10 0.50 -0.51 4.44 4.55 1aeiE1 PRO 202 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 1aeiE1 PRO 202 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1aeiE1 PRO 202 HG2 0.01 0.12 0.09 -0.04 2.03 2.22 1aeiE1 PRO 202 HG3 0.03 0.07 0.10 -0.04 2.03 2.18 1aeiE1 PRO 202 HD2 0.05 0.06 -0.03 -0.04 3.68 3.72 1aeiE1 PRO 202 HD3 0.09 0.10 0.19 -0.04 3.65 3.98 1aeiE1 GLN 203 H 0.01 0.22 -0.44 -0.55 8.47 7.71 1aeiE1 GLN 203 HE21 0.06 0.00 0.13 -0.04 6.97 7.12 1aeiE1 GLN 203 HE22 0.07 0.07 -0.06 -0.04 7.69 7.72 1aeiE1 GLN 203 HA -0.02 -0.03 0.37 -0.75 4.36 3.93 1aeiE1 GLN 203 HB2 0.01 0.04 -0.19 -0.04 2.15 1.96 1aeiE1 GLN 203 HB3 -0.00 0.15 -0.02 -0.04 2.02 2.11 1aeiE1 GLN 203 HG2 0.02 0.03 -0.05 -0.04 2.40 2.36 1aeiE1 GLN 203 HG3 -0.01 0.03 -0.17 -0.04 2.39 2.21 1aeiE1 LEU 204 H -0.08 0.51 -0.34 -0.55 8.37 7.92 1aeiE1 LEU 204 HA -0.32 -0.01 0.21 -0.75 4.35 3.48 1aeiE1 LEU 204 HB2 -0.23 0.18 0.18 -0.04 1.64 1.74 1aeiE1 LEU 204 HB3 -0.67 -0.06 -0.02 -0.04 1.64 0.86 1aeiE1 LEU 204 HG -0.04 0.14 -0.24 -0.04 1.64 1.46 1aeiE1 LEU 204 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.77 1aeiE1 LEU 204 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 1aeiE1 HIS 205 H -0.17 0.53 -0.20 -0.55 8.41 8.02 1aeiE1 HIS 205 HA -0.37 0.00 0.27 -0.75 4.63 3.78 1aeiE1 HIS 205 HB2 -0.12 0.15 0.13 -0.04 3.26 3.38 1aeiE1 HIS 205 HB3 -0.09 0.03 0.06 -0.04 3.20 3.16 1aeiE1 HIS 205 HD2 -0.03 0.20 -0.05 -0.04 6.97 7.05 1aeiE1 HIS 205 HE1 0.05 -0.02 -0.00 -0.04 7.75 7.73 1aeiE1 GLN 206 H -0.01 0.37 -0.23 -0.55 8.47 8.06 1aeiE1 GLN 206 HE21 0.08 0.05 -0.00 -0.04 6.97 7.06 1aeiE1 GLN 206 HE22 0.13 -0.03 -0.01 -0.04 7.69 7.74 1aeiE1 GLN 206 HA 0.09 0.03 0.50 -0.75 4.36 4.22 1aeiE1 GLN 206 HB2 0.00 0.07 0.13 -0.04 2.15 2.31 1aeiE1 GLN 206 HB3 -0.01 0.15 0.15 -0.04 2.02 2.28 1aeiE1 GLN 206 HG2 0.01 -0.10 -0.11 -0.04 2.40 2.16 1aeiE1 GLN 206 HG3 0.05 -0.04 -0.10 -0.04 2.39 2.26 1aeiE1 ILE 207 H -0.13 0.63 -0.19 -0.55 8.25 8.01 1aeiE1 ILE 207 HA 0.06 -0.03 0.32 -0.75 4.18 3.79 1aeiE1 ILE 207 HB -0.18 0.21 0.17 -0.04 1.89 2.04 1aeiE1 ILE 207 HG12 0.03 -0.03 0.16 -0.04 1.49 1.61 1aeiE1 ILE 207 HG13 -0.04 0.17 0.09 -0.04 1.21 1.39 1aeiE1 ILE 207 HG23 0.14 -0.02 -0.12 -0.04 0.93 0.89 1aeiE1 ILE 207 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 1aeiE1 PHE 208 H -0.21 0.50 -0.24 -0.55 8.34 7.83 1aeiE1 PHE 208 HA 0.02 -0.04 0.20 -0.75 4.62 4.04 1aeiE1 PHE 208 HB2 -0.15 0.17 0.20 -0.04 3.15 3.33 1aeiE1 PHE 208 HB3 -0.07 -0.11 0.09 -0.04 3.06 2.94 1aeiE1 PHE 208 HD2 -0.19 -0.04 -0.08 -0.04 7.28 6.94 1aeiE1 PHE 208 HE2 -0.15 0.02 -0.04 -0.04 7.38 7.17 1aeiE1 PHE 208 HZ -0.14 0.05 -0.08 -0.04 7.32 7.10 1aeiE1 HIS 209 H 0.23 0.51 -0.15 -0.55 8.41 8.45 1aeiE1 HIS 209 HA 0.11 -0.01 0.38 -0.75 4.63 4.36 1aeiE1 HIS 209 HB2 0.12 0.01 0.12 -0.04 3.26 3.48 1aeiE1 HIS 209 HB3 0.08 0.19 0.21 -0.04 3.20 3.63 1aeiE1 HIS 209 HD2 0.07 -0.01 0.02 -0.04 6.97 7.00 1aeiE1 HIS 209 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.66 1aeiE1 GLU 210 H 0.14 0.59 -0.08 -0.55 8.60 8.71 1aeiE1 GLU 210 HA -0.08 0.01 0.52 -0.75 4.29 3.98 1aeiE1 GLU 210 HB2 0.09 0.11 0.08 -0.04 2.09 2.34 1aeiE1 GLU 210 HB3 0.04 -0.04 0.02 -0.04 1.99 1.96 1aeiE1 GLU 210 HG2 0.12 0.24 -0.05 -0.04 2.34 2.61 1aeiE1 GLU 210 HG3 0.06 -0.17 -0.25 -0.04 2.34 1.94 1aeiE1 TYR 211 H 0.21 0.64 -0.22 -0.55 8.29 8.37 1aeiE1 TYR 211 HA 0.03 -0.02 0.25 -0.75 4.56 4.07 1aeiE1 TYR 211 HB2 0.12 0.02 0.11 -0.04 3.06 3.27 1aeiE1 TYR 211 HB3 0.08 0.11 0.14 -0.04 2.98 3.28 1aeiE1 TYR 211 HD2 0.08 0.02 -0.10 -0.04 7.15 7.11 1aeiE1 TYR 211 HE2 0.16 -0.02 -0.19 -0.04 6.85 6.76 1aeiE1 SER 212 H 0.11 0.49 -0.04 -0.55 8.46 8.47 1aeiE1 SER 212 HA 0.01 0.14 0.54 -0.75 4.49 4.42 1aeiE1 SER 212 HB2 0.02 -0.01 0.02 -0.04 3.95 3.94 1aeiE1 SER 212 HB3 0.09 -0.12 0.09 -0.04 3.93 3.95 1aeiE1 LYS 213 H -0.13 0.31 -0.34 -0.55 8.42 7.71 1aeiE1 LYS 213 HA -0.10 0.09 0.63 -0.75 4.32 4.19 1aeiE1 LYS 213 HB2 -0.14 0.13 0.16 -0.04 1.87 1.98 1aeiE1 LYS 213 HB3 -0.10 -0.06 0.03 -0.04 1.79 1.61 1aeiE1 LYS 213 HG2 -0.10 -0.04 0.03 -0.04 1.46 1.31 1aeiE1 LYS 213 HG3 -0.20 -0.00 -0.02 -0.04 1.46 1.19 1aeiE1 LYS 213 HD2 -0.20 -0.06 -0.03 -0.04 1.69 1.35 1aeiE1 LYS 213 HD3 -0.41 0.11 -0.03 -0.04 1.68 1.30 1aeiE1 LYS 213 HE2 -0.07 0.04 0.01 -0.04 2.99 2.92 1aeiE1 LYS 213 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1aeiE1 ILE 214 H -0.21 0.24 -0.14 -0.55 8.25 7.59 1aeiE1 ILE 214 HA -0.22 0.17 0.97 -0.75 4.18 4.35 1aeiE1 ILE 214 HB -0.45 -0.06 0.06 -0.04 1.89 1.40 1aeiE1 ILE 214 HG12 -0.36 0.09 0.10 -0.04 1.49 1.27 1aeiE1 ILE 214 HG13 -0.69 0.00 -0.21 -0.04 1.21 0.27 1aeiE1 ILE 214 HG23 -0.16 0.02 -0.04 -0.04 0.93 0.72 1aeiE1 ILE 214 HD13 -0.18 -0.02 -0.15 -0.04 0.88 0.49 1aeiE1 SER 215 H -0.28 0.33 -0.08 -0.55 8.46 7.87 1aeiE1 SER 215 HA -0.13 0.11 0.76 -0.75 4.49 4.48 1aeiE1 SER 215 HB2 -0.38 -0.05 0.04 -0.04 3.95 3.52 1aeiE1 SER 215 HB3 -0.39 0.28 0.12 -0.04 3.93 3.90 1aeiE1 ASN 216 H 0.03 0.07 0.16 -0.55 8.53 8.24 1aeiE1 ASN 216 HD21 0.02 -0.00 -0.00 -0.04 7.03 7.01 1aeiE1 ASN 216 HD22 0.00 0.03 -0.01 -0.04 7.74 7.71 1aeiE1 ASN 216 HA -0.02 0.36 0.95 -0.75 4.76 5.30 1aeiE1 ASN 216 HB2 0.01 -0.03 0.12 -0.04 2.88 2.94 1aeiE1 ASN 216 HB3 -0.01 0.06 0.06 -0.04 2.79 2.86 1aeiE1 LYS 217 H 0.06 0.06 -0.01 -0.55 8.42 7.98 1aeiE1 LYS 217 HA 0.06 0.17 0.80 -0.75 4.32 4.59 1aeiE1 LYS 217 HB2 0.15 -0.02 0.05 -0.04 1.87 2.00 1aeiE1 LYS 217 HB3 0.10 -0.02 0.04 -0.04 1.79 1.87 1aeiE1 LYS 217 HG2 0.04 0.06 -0.05 -0.04 1.46 1.48 1aeiE1 LYS 217 HG3 0.06 -0.05 -0.19 -0.04 1.46 1.24 1aeiE1 LYS 217 HD2 0.04 -0.03 -0.13 -0.04 1.69 1.54 1aeiE1 LYS 217 HD3 0.03 0.03 -0.06 -0.04 1.68 1.64 1aeiE1 LYS 217 HE2 0.03 0.06 -0.06 -0.04 2.99 2.97 1aeiE1 LYS 217 HE3 0.04 0.01 -0.04 -0.04 2.99 2.95 1aeiE1 THR 218 H 0.07 0.11 0.13 -0.55 8.28 8.04 1aeiE1 THR 218 HA 0.14 0.25 0.70 -0.75 4.39 4.73 1aeiE1 THR 218 HB -0.00 -0.06 0.11 -0.04 4.32 4.33 1aeiE1 THR 218 HG23 0.03 0.06 0.02 -0.04 1.22 1.30 1aeiE1 ILE 219 H 0.02 0.25 0.09 -0.55 8.25 8.06 1aeiE1 ILE 219 HA -0.31 0.11 0.38 -0.75 4.18 3.60 1aeiE1 ILE 219 HB -0.36 0.09 0.10 -0.04 1.89 1.69 1aeiE1 ILE 219 HG12 -0.48 0.05 -0.04 -0.04 1.49 0.97 1aeiE1 ILE 219 HG13 -0.30 -0.02 -0.14 -0.04 1.21 0.71 1aeiE1 ILE 219 HG23 -0.70 0.01 0.03 -0.04 0.93 0.23 1aeiE1 ILE 219 HD13 -0.41 0.01 -0.01 -0.04 0.88 0.43 1aeiE1 LEU 220 H -0.15 0.10 -0.19 -0.55 8.37 7.58 1aeiE1 LEU 220 HA -0.12 0.10 0.39 -0.75 4.35 3.96 1aeiE1 LEU 220 HB2 -0.07 -0.07 0.08 -0.04 1.64 1.54 1aeiE1 LEU 220 HB3 -0.05 0.09 -0.04 -0.04 1.64 1.60 1aeiE1 LEU 220 HG -0.14 0.01 0.01 -0.04 1.64 1.48 1aeiE1 LEU 220 HD13 -0.15 -0.00 -0.02 -0.04 0.93 0.72 1aeiE1 LEU 220 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.79 1aeiE1 GLN 221 H -0.01 0.04 -0.17 -0.55 8.47 7.78 1aeiE1 GLN 221 HE21 0.02 0.09 0.04 -0.04 6.97 7.08 1aeiE1 GLN 221 HE22 0.02 0.03 0.01 -0.04 7.69 7.71 1aeiE1 GLN 221 HA -0.00 0.07 0.35 -0.75 4.36 4.02 1aeiE1 GLN 221 HB2 0.05 0.03 0.12 -0.04 2.15 2.31 1aeiE1 GLN 221 HB3 0.03 0.07 -0.03 -0.04 2.02 2.05 1aeiE1 GLN 221 HG2 0.01 0.07 0.04 -0.04 2.40 2.48 1aeiE1 GLN 221 HG3 0.01 -0.09 0.08 -0.04 2.39 2.35 1aeiE1 ALA 222 H 0.05 0.64 -0.24 -0.55 8.40 8.30 1aeiE1 ALA 222 HA 0.06 0.03 0.30 -0.75 4.34 3.97 1aeiE1 ALA 222 HB3 0.14 0.01 0.04 -0.04 1.41 1.56 1aeiE1 ILE 223 H -0.03 0.58 -0.23 -0.55 8.25 8.02 1aeiE1 ILE 223 HA 0.07 -0.02 0.32 -0.75 4.18 3.80 1aeiE1 ILE 223 HB -0.08 0.08 0.17 -0.04 1.89 2.02 1aeiE1 ILE 223 HG12 -0.16 -0.06 -0.05 -0.04 1.49 1.18 1aeiE1 ILE 223 HG13 -0.01 0.08 -0.00 -0.04 1.21 1.24 1aeiE1 ILE 223 HG23 -0.17 -0.03 -0.15 -0.04 0.93 0.54 1aeiE1 ILE 223 HD13 -0.12 -0.03 -0.16 -0.04 0.88 0.53 1aeiE1 GLU 224 H -0.02 0.67 0.06 -0.55 8.60 8.77 1aeiE1 GLU 224 HA -0.01 -0.06 0.29 -0.75 4.29 3.76 1aeiE1 GLU 224 HB2 -0.02 0.12 0.18 -0.04 2.09 2.33 1aeiE1 GLU 224 HB3 -0.01 0.01 -0.02 -0.04 1.99 1.94 1aeiE1 GLU 224 HG2 -0.03 -0.05 -0.05 -0.04 2.34 2.18 1aeiE1 GLU 224 HG3 -0.02 -0.05 -0.06 -0.04 2.34 2.18 1aeiE1 ASN 225 H -0.01 0.25 -0.66 -0.55 8.53 7.56 1aeiE1 ASN 225 HD21 -0.00 -0.11 -0.08 -0.04 7.03 6.80 1aeiE1 ASN 225 HD22 -0.01 0.02 -0.28 -0.04 7.74 7.42 1aeiE1 ASN 225 HA -0.03 0.18 0.82 -0.75 4.76 4.98 1aeiE1 ASN 225 HB2 -0.03 0.02 0.04 -0.04 2.88 2.87 1aeiE1 ASN 225 HB3 -0.03 -0.03 -0.01 -0.04 2.79 2.67 1aeiE1 GLU 226 H -0.09 0.51 0.16 -0.55 8.60 8.63 1aeiE1 GLU 226 HA -0.23 0.12 0.58 -0.75 4.29 4.01 1aeiE1 GLU 226 HB2 -0.37 0.04 0.14 -0.04 2.09 1.86 1aeiE1 GLU 226 HB3 -0.64 -0.10 0.05 -0.04 1.99 1.26 1aeiE1 GLU 226 HG2 -0.08 -0.02 0.04 -0.04 2.34 2.24 1aeiE1 GLU 226 HG3 -0.03 -0.20 -0.00 -0.04 2.34 2.06 1aeiE1 PHE 227 H -0.04 0.52 -0.17 -0.55 8.34 8.10 1aeiE1 PHE 227 HA -0.12 0.09 0.88 -0.75 4.62 4.71 1aeiE1 PHE 227 HB2 -0.18 0.27 -0.01 -0.04 3.15 3.19 1aeiE1 PHE 227 HB3 -0.13 -0.19 -0.12 -0.04 3.06 2.57 1aeiE1 PHE 227 HD2 -0.29 -0.01 -0.01 -0.04 7.28 6.93 1aeiE1 PHE 227 HE2 -1.23 -0.05 -0.07 -0.04 7.38 5.99 1aeiE1 PHE 227 HZ -0.36 -0.05 -0.05 -0.04 7.32 6.82 1aeiE1 SER 228 H 0.12 0.09 0.14 -0.55 8.46 8.26 1aeiE1 SER 228 HA -0.00 0.28 0.86 -0.75 4.49 4.87 1aeiE1 SER 228 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.88 1aeiE1 SER 228 HB3 -0.02 -0.05 0.00 -0.04 3.93 3.82 1aeiE1 GLY 229 H -0.04 0.25 0.12 -0.55 8.43 8.22 1aeiE1 GLY 229 HA2 -0.08 0.13 0.35 -0.51 4.01 3.90 1aeiE1 GLY 229 HA3 -0.09 0.01 0.33 -0.51 4.01 3.75 1aeiE1 ASP 230 H -0.21 0.20 0.18 -0.55 8.40 8.02 1aeiE1 ASP 230 HA -0.40 0.09 0.28 -0.75 4.63 3.84 1aeiE1 ASP 230 HB2 -0.51 -0.02 0.22 -0.04 2.71 2.36 1aeiE1 ASP 230 HB3 -1.91 0.05 0.06 -0.04 2.70 0.87 1aeiE1 ILE 231 H -0.14 0.22 -0.03 -0.55 8.25 7.75 1aeiE1 ILE 231 HA 0.09 0.07 0.23 -0.75 4.18 3.81 1aeiE1 ILE 231 HB 0.08 -0.11 0.02 -0.04 1.89 1.84 1aeiE1 ILE 231 HG12 0.01 -0.01 -0.09 -0.04 1.49 1.36 1aeiE1 ILE 231 HG13 -0.35 0.05 -0.15 -0.04 1.21 0.72 1aeiE1 ILE 231 HG23 0.08 0.08 -0.00 -0.04 0.93 1.05 1aeiE1 ILE 231 HD13 0.03 0.00 -0.15 -0.04 0.88 0.72 1aeiE1 LYS 232 H -0.07 0.28 -0.58 -0.55 8.42 7.49 1aeiE1 LYS 232 HA -0.18 0.04 0.16 -0.75 4.32 3.59 1aeiE1 LYS 232 HB2 0.02 -0.14 -0.51 -0.04 1.87 1.21 1aeiE1 LYS 232 HB3 -0.05 0.15 -0.18 -0.04 1.79 1.68 1aeiE1 LYS 232 HG2 -0.01 -0.06 -0.29 -0.04 1.46 1.06 1aeiE1 LYS 232 HG3 0.02 0.39 -0.32 -0.04 1.46 1.52 1aeiE1 LYS 232 HD2 -0.04 -0.04 -0.39 -0.04 1.69 1.17 1aeiE1 LYS 232 HD3 -0.03 -0.02 -0.16 -0.04 1.68 1.43 1aeiE1 LYS 232 HE2 -0.03 -0.16 -0.05 -0.04 2.99 2.71 1aeiE1 LYS 232 HE3 -0.04 -0.05 -0.07 -0.04 2.99 2.79 1aeiE1 ASN 233 H -0.10 0.44 -0.27 -0.55 8.53 8.05 1aeiE1 ASN 233 HD21 -0.05 0.01 -0.10 -0.04 7.03 6.84 1aeiE1 ASN 233 HD22 -0.03 0.01 -0.14 -0.04 7.74 7.54 1aeiE1 ASN 233 HA -0.03 0.07 0.29 -0.75 4.76 4.33 1aeiE1 ASN 233 HB2 -0.06 0.04 -0.04 -0.04 2.88 2.78 1aeiE1 ASN 233 HB3 0.00 -0.01 -0.03 -0.04 2.79 2.70 1aeiE1 GLY 234 H -0.03 0.49 -0.18 -0.55 8.43 8.16 1aeiE1 GLY 234 HA2 0.08 0.01 0.40 -0.51 4.01 4.00 1aeiE1 GLY 234 HA3 0.12 0.02 0.28 -0.51 4.01 3.92 1aeiE1 LEU 235 H -0.14 0.71 -0.06 -0.55 8.37 8.33 1aeiE1 LEU 235 HA -0.12 0.07 0.40 -0.75 4.35 3.94 1aeiE1 LEU 235 HB2 -0.37 0.11 0.07 -0.04 1.64 1.41 1aeiE1 LEU 235 HB3 -0.27 -0.04 -0.06 -0.04 1.64 1.23 1aeiE1 LEU 235 HG -0.38 0.04 -0.02 -0.04 1.64 1.24 1aeiE1 LEU 235 HD13 -1.13 -0.02 -0.10 -0.04 0.93 -0.36 1aeiE1 LEU 235 HD23 -0.12 -0.00 -0.14 -0.04 0.89 0.59 1aeiE1 LEU 236 H -0.12 0.60 -0.16 -0.55 8.37 8.15 1aeiE1 LEU 236 HA -0.12 0.01 0.67 -0.75 4.35 4.15 1aeiE1 LEU 236 HB2 -0.04 0.09 0.08 -0.04 1.64 1.73 1aeiE1 LEU 236 HB3 -0.03 -0.05 -0.00 -0.04 1.64 1.51 1aeiE1 LEU 236 HG -0.10 0.03 -0.02 -0.04 1.64 1.51 1aeiE1 LEU 236 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.73 1aeiE1 LEU 236 HD23 -0.09 0.00 0.02 -0.04 0.89 0.78 1aeiE1 ALA 237 H -0.05 0.50 -0.34 -0.55 8.40 7.96 1aeiE1 ALA 237 HA -0.23 -0.01 0.41 -0.75 4.34 3.76 1aeiE1 ALA 237 HB3 -0.18 0.06 0.02 -0.04 1.41 1.27 1aeiE1 ILE 238 H -0.13 0.32 -0.26 -0.55 8.25 7.63 1aeiE1 ILE 238 HA -0.15 0.19 0.40 -0.75 4.18 3.87 1aeiE1 ILE 238 HB -0.07 0.00 0.13 -0.04 1.89 1.91 1aeiE1 ILE 238 HG12 -0.04 0.15 0.07 -0.04 1.49 1.63 1aeiE1 ILE 238 HG13 -0.07 0.12 0.11 -0.04 1.21 1.32 1aeiE1 ILE 238 HG23 -0.04 0.04 -0.04 -0.04 0.93 0.85 1aeiE1 ILE 238 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.73 1aeiE1 VAL 239 H -0.14 0.43 -0.10 -0.55 8.24 7.89 1aeiE1 VAL 239 HA -0.09 0.02 0.37 -0.75 4.13 3.68 1aeiE1 VAL 239 HB -0.20 0.09 0.17 -0.04 2.12 2.14 1aeiE1 VAL 239 HG13 -0.56 -0.04 -0.08 -0.04 0.97 0.25 1aeiE1 VAL 239 HG23 -0.32 0.05 0.01 -0.04 0.95 0.64 1aeiE1 LYS 240 H -0.13 0.72 -0.15 -0.55 8.42 8.31 1aeiE1 LYS 240 HA -0.06 -0.05 0.31 -0.75 4.32 3.76 1aeiE1 LYS 240 HB2 -0.01 0.15 0.09 -0.04 1.87 2.06 1aeiE1 LYS 240 HB3 0.06 -0.03 -0.09 -0.04 1.79 1.68 1aeiE1 LYS 240 HG2 0.09 -0.02 -0.05 -0.04 1.46 1.44 1aeiE1 LYS 240 HG3 0.00 -0.07 -0.01 -0.04 1.46 1.33 1aeiE1 LYS 240 HD2 -0.02 -0.06 0.00 -0.04 1.69 1.57 1aeiE1 LYS 240 HD3 0.09 0.11 -0.10 -0.04 1.68 1.73 1aeiE1 LYS 240 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.87 1aeiE1 LYS 240 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 1aeiE1 SER 241 H -0.26 0.67 -0.26 -0.55 8.46 8.07 1aeiE1 SER 241 HA -0.15 -0.09 0.47 -0.75 4.49 3.97 1aeiE1 SER 241 HB2 -0.19 0.18 0.14 -0.04 3.95 4.04 1aeiE1 SER 241 HB3 0.04 -0.08 0.02 -0.04 3.93 3.87 1aeiE1 VAL 242 H -0.23 0.47 -0.24 -0.55 8.24 7.68 1aeiE1 VAL 242 HA -0.43 0.03 0.48 -0.75 4.13 3.46 1aeiE1 VAL 242 HB 0.05 0.02 0.12 -0.04 2.12 2.27 1aeiE1 VAL 242 HG13 -0.18 -0.06 -0.09 -0.04 0.97 0.61 1aeiE1 VAL 242 HG23 -0.89 0.06 0.01 -0.04 0.95 0.09 1aeiE1 GLU 243 H -0.03 0.51 -0.01 -0.55 8.60 8.52 1aeiE1 GLU 243 HA 0.14 0.06 0.43 -0.75 4.29 4.16 1aeiE1 GLU 243 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 1aeiE1 GLU 243 HB3 0.04 -0.03 -0.02 -0.04 1.99 1.94 1aeiE1 GLU 243 HG2 0.02 0.13 0.04 -0.04 2.34 2.49 1aeiE1 GLU 243 HG3 -0.04 -0.08 -0.02 -0.04 2.34 2.16 1aeiE1 ASN 244 H -0.03 0.56 -0.08 -0.55 8.53 8.43 1aeiE1 ASN 244 HD21 0.14 0.02 -0.03 -0.04 7.03 7.11 1aeiE1 ASN 244 HD22 0.05 0.08 -0.02 -0.04 7.74 7.81 1aeiE1 ASN 244 HA -0.10 0.06 0.46 -0.75 4.76 4.43 1aeiE1 ASN 244 HB2 0.02 0.21 -0.11 -0.04 2.88 2.95 1aeiE1 ASN 244 HB3 0.02 -0.03 0.05 -0.04 2.79 2.79 1aeiE1 ARG 245 H -0.20 0.30 0.05 -0.55 8.46 8.06 1aeiE1 ARG 245 HA -0.04 0.12 0.47 -0.75 4.34 4.14 1aeiE1 ARG 245 HB2 -0.06 0.24 0.20 -0.04 1.90 2.24 1aeiE1 ARG 245 HB3 -0.30 -0.06 0.14 -0.04 1.80 1.54 1aeiE1 ARG 245 HG2 0.44 -0.09 -0.11 -0.04 1.67 1.87 1aeiE1 ARG 245 HG3 0.12 0.05 0.09 -0.04 1.67 1.89 1aeiE1 ARG 245 HD2 0.06 -0.01 0.04 -0.04 3.22 3.27 1aeiE1 ARG 245 HD3 0.28 -0.06 -0.01 -0.04 3.22 3.39 1aeiE1 PHE 246 H -0.51 0.15 -0.12 -0.55 8.34 7.30 1aeiE1 PHE 246 HA 0.28 0.07 0.27 -0.75 4.62 4.48 1aeiE1 PHE 246 HB2 0.10 0.03 -0.05 -0.04 3.15 3.20 1aeiE1 PHE 246 HB3 0.13 0.04 -0.18 -0.04 3.06 3.01 1aeiE1 PHE 246 HD2 0.13 0.03 -0.03 -0.04 7.28 7.36 1aeiE1 PHE 246 HE2 0.08 0.05 0.02 -0.04 7.38 7.48 1aeiE1 PHE 246 HZ 0.07 0.05 0.04 -0.04 7.32 7.43 1aeiE1 ALA 247 H 0.16 0.10 -0.37 -0.55 8.40 7.74 1aeiE1 ALA 247 HA 0.11 0.07 0.40 -0.75 4.34 4.17 1aeiE1 ALA 247 HB3 0.05 0.06 0.03 -0.04 1.41 1.50 1aeiE1 TYR 248 H 0.12 0.46 -0.19 -0.55 8.29 8.13 1aeiE1 TYR 248 HA -0.07 -0.00 0.36 -0.75 4.56 4.09 1aeiE1 TYR 248 HB2 -0.17 0.05 -0.05 -0.04 3.06 2.84 1aeiE1 TYR 248 HB3 -0.40 0.16 0.16 -0.04 2.98 2.86 1aeiE1 TYR 248 HD2 -0.87 0.01 -0.07 -0.04 7.15 6.17 1aeiE1 TYR 248 HE2 -0.17 -0.01 -0.08 -0.04 6.85 6.56 1aeiE1 PHE 249 H 0.12 0.53 -0.12 -0.55 8.34 8.32 1aeiE1 PHE 249 HA -0.09 0.01 0.40 -0.75 4.62 4.20 1aeiE1 PHE 249 HB2 0.18 0.07 0.12 -0.04 3.15 3.48 1aeiE1 PHE 249 HB3 0.10 -0.04 -0.01 -0.04 3.06 3.06 1aeiE1 PHE 249 HD2 0.16 -0.02 -0.04 -0.04 7.28 7.34 1aeiE1 PHE 249 HE2 0.20 0.00 -0.04 -0.04 7.38 7.51 1aeiE1 PHE 249 HZ 0.18 0.09 -0.02 -0.04 7.32 7.52 1aeiE1 ALA 250 H 0.25 0.64 -0.10 -0.55 8.40 8.65 1aeiE1 ALA 250 HA 0.34 -0.02 0.32 -0.75 4.34 4.23 1aeiE1 ALA 250 HB3 0.22 0.03 0.00 -0.04 1.41 1.62 1aeiE1 GLU 251 H 0.05 0.53 -0.40 -0.55 8.60 8.23 1aeiE1 GLU 251 HA -0.05 0.05 0.48 -0.75 4.29 4.02 1aeiE1 GLU 251 HB2 -0.04 0.34 0.20 -0.04 2.09 2.56 1aeiE1 GLU 251 HB3 -0.05 -0.04 -0.00 -0.04 1.99 1.86 1aeiE1 GLU 251 HG2 0.13 -0.05 -0.00 -0.04 2.34 2.38 1aeiE1 GLU 251 HG3 0.04 0.02 -0.02 -0.04 2.34 2.35 1aeiE1 ARG 252 H -0.16 0.63 0.05 -0.55 8.46 8.42 1aeiE1 ARG 252 HA 0.03 -0.01 0.30 -0.75 4.34 3.90 1aeiE1 ARG 252 HB2 -0.04 0.12 0.19 -0.04 1.90 2.14 1aeiE1 ARG 252 HB3 0.02 -0.07 -0.01 -0.04 1.80 1.69 1aeiE1 ARG 252 HG2 -0.79 0.18 0.03 -0.04 1.67 1.05 1aeiE1 ARG 252 HG3 -0.35 -0.03 -0.03 -0.04 1.67 1.22 1aeiE1 ARG 252 HD2 -0.10 0.01 -0.05 -0.04 3.22 3.04 1aeiE1 ARG 252 HD3 -0.15 -0.02 -0.04 -0.04 3.22 2.96 1aeiE1 LEU 253 H 0.06 0.67 -0.25 -0.55 8.37 8.31 1aeiE1 LEU 253 HA 0.01 -0.03 0.27 -0.75 4.35 3.84 1aeiE1 LEU 253 HB2 0.12 0.14 0.03 -0.04 1.64 1.88 1aeiE1 LEU 253 HB3 -0.10 -0.01 -0.12 -0.04 1.64 1.36 1aeiE1 LEU 253 HG 0.07 -0.00 -0.05 -0.04 1.64 1.61 1aeiE1 LEU 253 HD13 -0.00 -0.00 -0.15 -0.04 0.93 0.73 1aeiE1 LEU 253 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 1aeiE1 HIS 254 H 0.02 0.38 -0.34 -0.55 8.41 7.93 1aeiE1 HIS 254 HA -0.24 0.02 0.36 -0.75 4.63 4.02 1aeiE1 HIS 254 HB2 -0.78 0.12 0.16 -0.04 3.26 2.72 1aeiE1 HIS 254 HB3 -0.70 0.12 0.20 -0.04 3.20 2.78 1aeiE1 HIS 254 HD2 -0.25 -0.02 -0.18 -0.04 6.97 6.47 1aeiE1 HIS 254 HE1 -0.13 0.01 -0.01 -0.04 7.75 7.58 1aeiE1 HIS 255 H -0.26 0.47 -0.27 -0.55 8.41 7.81 1aeiE1 HIS 255 HA -0.06 0.06 0.45 -0.75 4.63 4.32 1aeiE1 HIS 255 HB2 -0.00 0.09 0.04 -0.04 3.26 3.35 1aeiE1 HIS 255 HB3 0.00 -0.07 0.04 -0.04 3.20 3.13 1aeiE1 HIS 255 HD2 0.13 0.00 -0.10 -0.04 6.97 6.96 1aeiE1 HIS 255 HE1 0.02 -0.05 -0.10 -0.04 7.75 7.57 1aeiE1 ALA 256 H 0.01 0.32 -0.32 -0.55 8.40 7.87 1aeiE1 ALA 256 HA 0.04 -0.04 0.47 -0.75 4.34 4.05 1aeiE1 ALA 256 HB3 0.02 0.06 0.09 -0.04 1.41 1.54 1aeiE1 MET 257 H -0.04 0.36 -0.27 -0.55 8.47 7.98 1aeiE1 MET 257 HA 0.03 0.05 0.67 -0.75 4.52 4.52 1aeiE1 MET 257 HB2 0.01 0.09 0.05 -0.04 2.15 2.26 1aeiE1 MET 257 HB3 0.21 -0.00 0.09 -0.04 2.03 2.29 1aeiE1 MET 257 HG2 0.03 -0.04 -0.08 -0.04 2.63 2.50 1aeiE1 MET 257 HG3 -0.01 -0.06 -0.11 -0.04 2.56 2.33 1aeiE1 MET 257 HE3 -0.26 0.01 -0.11 -0.04 2.10 1.70 1aeiE1 LYS 258 H -0.02 0.22 -0.57 -0.55 8.42 7.50 1aeiE1 LYS 258 HA -0.02 0.08 0.58 -0.75 4.32 4.21 1aeiE1 LYS 258 HB2 -0.06 0.07 0.17 -0.04 1.87 2.00 1aeiE1 LYS 258 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 1aeiE1 LYS 258 HG2 0.03 -0.05 0.03 -0.04 1.46 1.42 1aeiE1 LYS 258 HG3 0.01 -0.16 0.14 -0.04 1.46 1.40 1aeiE1 LYS 258 HD2 -0.50 0.09 -0.04 -0.04 1.69 1.20 1aeiE1 LYS 258 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 1aeiE1 LYS 258 HE2 0.09 -0.05 0.01 -0.04 2.99 3.00 1aeiE1 LYS 258 HE3 0.02 -0.12 0.12 -0.04 2.99 2.97 1aeiE1 GLY 259 H 0.01 0.01 0.16 -0.55 8.43 8.05 1aeiE1 GLY 259 HA2 0.01 -0.06 0.33 -0.51 4.01 3.78 1aeiE1 GLY 259 HA3 0.01 -0.07 0.18 -0.51 4.01 3.62 1aeiE1 LEU 260 H 0.01 -0.01 0.15 -0.55 8.37 7.97 1aeiE1 LEU 260 HA 0.00 0.03 0.42 -0.75 4.35 4.04 1aeiE1 LEU 260 HB2 0.00 -0.02 0.15 -0.04 1.64 1.73 1aeiE1 LEU 260 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 1aeiE1 LEU 260 HG 0.00 -0.02 0.07 -0.04 1.64 1.66 1aeiE1 LEU 260 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1aeiE1 LEU 260 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 1aeiE1 GLY 261 H 0.01 0.00 0.20 -0.55 8.43 8.09 1aeiE1 GLY 261 HA2 0.02 -0.02 0.37 -0.51 4.01 3.87 1aeiE1 GLY 261 HA3 0.02 -0.04 0.38 -0.51 4.01 3.85 1aeiE1 THR 262 H 0.03 0.09 0.24 -0.55 8.28 8.09 1aeiE1 THR 262 HA 0.03 0.47 0.72 -0.75 4.39 4.86 1aeiE1 THR 262 HB 0.08 -0.20 -0.05 -0.04 4.32 4.12 1aeiE1 THR 262 HG23 0.06 -0.02 -0.23 -0.04 1.22 0.99 1aeiE1 SER 263 H 0.04 0.89 0.19 -0.55 8.46 9.03 1aeiE1 SER 263 HA 0.03 0.16 0.96 -0.75 4.49 4.89 1aeiE1 SER 263 HB2 0.03 0.18 0.14 -0.04 3.95 4.26 1aeiE1 SER 263 HB3 0.04 0.01 0.33 -0.04 3.93 4.27 1aeiE1 ASP 264 H 0.06 0.43 -0.36 -0.55 8.40 7.98 1aeiE1 ASP 264 HA 0.14 0.11 0.34 -0.75 4.63 4.46 1aeiE1 ASP 264 HB2 0.03 0.03 -0.01 -0.04 2.71 2.72 1aeiE1 ASP 264 HB3 0.10 -0.01 0.01 -0.04 2.70 2.77 1aeiE1 LYS 265 H 0.05 0.10 -0.45 -0.55 8.42 7.57 1aeiE1 LYS 265 HA 0.06 0.10 0.32 -0.75 4.32 4.04 1aeiE1 LYS 265 HB2 0.04 -0.03 0.05 -0.04 1.87 1.89 1aeiE1 LYS 265 HB3 0.03 0.08 0.01 -0.04 1.79 1.87 1aeiE1 LYS 265 HG2 0.02 0.09 0.00 -0.04 1.46 1.53 1aeiE1 LYS 265 HG3 0.02 0.02 -0.03 -0.04 1.46 1.43 1aeiE1 LYS 265 HD2 0.03 -0.25 0.08 -0.04 1.69 1.50 1aeiE1 LYS 265 HD3 0.02 0.10 0.07 -0.04 1.68 1.83 1aeiE1 LYS 265 HE2 0.00 0.09 0.04 -0.04 2.99 3.08 1aeiE1 LYS 265 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1aeiE1 THR 266 H 0.05 0.10 -0.21 -0.55 8.28 7.68 1aeiE1 THR 266 HA 0.07 0.07 0.43 -0.75 4.39 4.21 1aeiE1 THR 266 HB 0.05 0.16 0.08 -0.04 4.32 4.57 1aeiE1 THR 266 HG23 0.07 0.02 -0.13 -0.04 1.22 1.14 1aeiE1 LEU 267 H 0.07 0.40 -0.17 -0.55 8.37 8.12 1aeiE1 LEU 267 HA 0.03 0.05 0.32 -0.75 4.35 3.99 1aeiE1 LEU 267 HB2 0.05 0.12 0.00 -0.04 1.64 1.77 1aeiE1 LEU 267 HB3 0.11 -0.07 0.11 -0.04 1.64 1.75 1aeiE1 LEU 267 HG -0.02 -0.01 -0.15 -0.04 1.64 1.42 1aeiE1 LEU 267 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.80 1aeiE1 LEU 267 HD23 0.00 -0.00 -0.12 -0.04 0.89 0.73 1aeiE1 ILE 268 H 0.13 0.68 -0.04 -0.55 8.25 8.47 1aeiE1 ILE 268 HA 0.10 0.00 0.36 -0.75 4.18 3.88 1aeiE1 ILE 268 HB 0.14 0.07 0.12 -0.04 1.89 2.18 1aeiE1 ILE 268 HG12 0.25 -0.03 -0.00 -0.04 1.49 1.67 1aeiE1 ILE 268 HG13 0.27 -0.03 0.06 -0.04 1.21 1.47 1aeiE1 ILE 268 HG23 0.14 -0.00 -0.16 -0.04 0.93 0.87 1aeiE1 ILE 268 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.75 1aeiE1 ARG 269 H 0.14 0.45 -0.21 -0.55 8.46 8.29 1aeiE1 ARG 269 HA 0.40 -0.01 0.26 -0.75 4.34 4.23 1aeiE1 ARG 269 HB2 0.06 0.02 0.11 -0.04 1.90 2.05 1aeiE1 ARG 269 HB3 0.08 0.05 0.16 -0.04 1.80 2.05 1aeiE1 ARG 269 HG2 0.08 0.01 -0.32 -0.04 1.67 1.39 1aeiE1 ARG 269 HG3 -0.07 -0.04 -0.01 -0.04 1.67 1.51 1aeiE1 ARG 269 HD2 -0.00 0.00 -0.10 -0.04 3.22 3.08 1aeiE1 ARG 269 HD3 -0.04 -0.03 -0.06 -0.04 3.22 3.06 1aeiE1 ILE 270 H 0.08 0.66 -0.19 -0.55 8.25 8.24 1aeiE1 ILE 270 HA -0.02 0.02 0.32 -0.75 4.18 3.75 1aeiE1 ILE 270 HB 0.04 0.09 0.06 -0.04 1.89 2.04 1aeiE1 ILE 270 HG12 0.15 -0.02 -0.07 -0.04 1.49 1.51 1aeiE1 ILE 270 HG13 0.10 0.06 -0.01 -0.04 1.21 1.33 1aeiE1 ILE 270 HG23 -0.08 -0.01 -0.09 -0.04 0.93 0.71 1aeiE1 ILE 270 HD13 0.19 -0.01 -0.11 -0.04 0.88 0.90 1aeiE1 LEU 271 H 0.02 0.49 -0.07 -0.55 8.37 8.26 1aeiE1 LEU 271 HA -0.04 0.00 0.20 -0.75 4.35 3.76 1aeiE1 LEU 271 HB2 -0.01 0.08 0.14 -0.04 1.64 1.82 1aeiE1 LEU 271 HB3 -0.04 0.00 -0.08 -0.04 1.64 1.48 1aeiE1 LEU 271 HG -0.04 0.01 0.03 -0.04 1.64 1.60 1aeiE1 LEU 271 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.70 1aeiE1 LEU 271 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.71 1aeiE1 VAL 272 H 0.03 0.52 -0.10 -0.55 8.24 8.13 1aeiE1 VAL 272 HA -0.07 0.05 0.46 -0.75 4.13 3.80 1aeiE1 VAL 272 HB -0.05 0.11 0.04 -0.04 2.12 2.17 1aeiE1 VAL 272 HG13 -0.41 -0.01 -0.22 -0.04 0.97 0.29 1aeiE1 VAL 272 HG23 -0.10 -0.01 -0.02 -0.04 0.95 0.78 1aeiE1 SER 273 H 0.14 0.54 -0.10 -0.55 8.46 8.50 1aeiE1 SER 273 HA 0.08 0.04 0.43 -0.75 4.49 4.28 1aeiE1 SER 273 HB2 0.08 -0.07 0.04 -0.04 3.95 3.96 1aeiE1 SER 273 HB3 0.29 -0.03 0.09 -0.04 3.93 4.24 1aeiE1 ARG 274 H -0.06 0.68 -0.17 -0.55 8.46 8.36 1aeiE1 ARG 274 HA -0.05 0.10 0.86 -0.75 4.34 4.49 1aeiE1 ARG 274 HB2 -0.12 0.12 0.02 -0.04 1.90 1.88 1aeiE1 ARG 274 HB3 -0.11 -0.22 0.06 -0.04 1.80 1.49 1aeiE1 ARG 274 HG2 -0.23 -0.07 -0.12 -0.04 1.67 1.21 1aeiE1 ARG 274 HG3 -0.46 0.05 0.02 -0.04 1.67 1.24 1aeiE1 ARG 274 HD2 -1.51 0.03 -0.05 -0.04 3.22 1.65 1aeiE1 ARG 274 HD3 -0.33 -0.10 -0.04 -0.04 3.22 2.71 1aeiE1 SER 275 H -0.04 0.48 -0.27 -0.55 8.46 8.08 1aeiE1 SER 275 HA -0.04 -0.05 0.39 -0.75 4.49 4.04 1aeiE1 SER 275 HB2 -0.04 -0.03 0.09 -0.04 3.95 3.94 1aeiE1 SER 275 HB3 -0.04 0.33 0.23 -0.04 3.93 4.41 1aeiE1 GLU 276 H -0.02 0.25 -0.13 -0.55 8.60 8.14 1aeiE1 GLU 276 HA -0.02 0.19 1.02 -0.75 4.29 4.73 1aeiE1 GLU 276 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 1aeiE1 GLU 276 HB3 -0.01 -0.01 0.19 -0.04 1.99 2.12 1aeiE1 GLU 276 HG2 -0.03 0.23 0.11 -0.04 2.34 2.61 1aeiE1 GLU 276 HG3 -0.03 -0.00 -0.15 -0.04 2.34 2.11 1aeiE1 ILE 277 H -0.01 0.39 -0.23 -0.55 8.25 7.85 1aeiE1 ILE 277 HA 0.02 0.23 1.02 -0.75 4.18 4.69 1aeiE1 ILE 277 HB 0.02 -0.08 0.23 -0.04 1.89 2.02 1aeiE1 ILE 277 HG12 0.03 0.00 -0.01 -0.04 1.49 1.47 1aeiE1 ILE 277 HG13 0.01 -0.05 -0.12 -0.04 1.21 1.01 1aeiE1 ILE 277 HG23 0.08 -0.00 -0.08 -0.04 0.93 0.88 1aeiE1 ILE 277 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 1aeiE1 ASP 278 H 0.01 0.25 0.15 -0.55 8.40 8.26 1aeiE1 ASP 278 HA -0.03 0.26 0.62 -0.75 4.63 4.73 1aeiE1 ASP 278 HB2 0.01 -0.08 0.19 -0.04 2.71 2.79 1aeiE1 ASP 278 HB3 0.18 0.13 -0.30 -0.04 2.70 2.67 1aeiE1 LEU 279 H -0.03 0.32 0.12 -0.55 8.37 8.23 1aeiE1 LEU 279 HA -0.03 0.02 0.40 -0.75 4.35 3.98 1aeiE1 LEU 279 HB2 -0.04 0.01 -0.18 -0.04 1.64 1.40 1aeiE1 LEU 279 HB3 -0.03 -0.04 0.15 -0.04 1.64 1.68 1aeiE1 LEU 279 HG -0.03 0.07 -0.08 -0.04 1.64 1.56 1aeiE1 LEU 279 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.80 1aeiE1 LEU 279 HD23 -0.04 0.05 -0.01 -0.04 0.89 0.84 1aeiE1 ALA 280 H -0.06 0.35 -0.12 -0.55 8.40 8.02 1aeiE1 ALA 280 HA -0.04 0.09 0.29 -0.75 4.34 3.93 1aeiE1 ALA 280 HB3 -0.05 0.05 -0.01 -0.04 1.41 1.36 1aeiE1 ASN 281 H -0.22 0.16 -0.05 -0.55 8.53 7.87 1aeiE1 ASN 281 HD21 -0.11 0.54 0.19 -0.04 7.03 7.60 1aeiE1 ASN 281 HD22 -0.28 -0.09 0.09 -0.04 7.74 7.41 1aeiE1 ASN 281 HA -0.27 0.05 0.44 -0.75 4.76 4.22 1aeiE1 ASN 281 HB2 -1.06 0.11 0.22 -0.04 2.88 2.10 1aeiE1 ASN 281 HB3 -1.89 -0.05 0.09 -0.04 2.79 0.90 1aeiE1 ILE 282 H -0.18 0.56 -0.06 -0.55 8.25 8.02 1aeiE1 ILE 282 HA 0.17 -0.04 0.41 -0.75 4.18 3.97 1aeiE1 ILE 282 HB 0.03 0.10 0.14 -0.04 1.89 2.12 1aeiE1 ILE 282 HG12 0.41 -0.01 0.11 -0.04 1.49 1.95 1aeiE1 ILE 282 HG13 0.22 0.02 0.09 -0.04 1.21 1.49 1aeiE1 ILE 282 HG23 0.15 -0.01 -0.15 -0.04 0.93 0.88 1aeiE1 ILE 282 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 1aeiE1 LYS 283 H -0.02 0.59 -0.34 -0.55 8.42 8.10 1aeiE1 LYS 283 HA 0.08 -0.05 0.44 -0.75 4.32 4.04 1aeiE1 LYS 283 HB2 -0.00 0.33 0.28 -0.04 1.87 2.43 1aeiE1 LYS 283 HB3 0.04 -0.09 0.03 -0.04 1.79 1.73 1aeiE1 LYS 283 HG2 -0.02 -0.14 0.03 -0.04 1.46 1.28 1aeiE1 LYS 283 HG3 -0.01 0.13 -0.02 -0.04 1.46 1.52 1aeiE1 LYS 283 HD2 0.03 -0.18 0.01 -0.04 1.69 1.51 1aeiE1 LYS 283 HD3 0.01 0.11 -0.05 -0.04 1.68 1.70 1aeiE1 LYS 283 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1aeiE1 LYS 283 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.88 1aeiE1 GLU 284 H -0.00 0.46 0.01 -0.55 8.60 8.52 1aeiE1 GLU 284 HA 0.05 0.03 0.51 -0.75 4.29 4.13 1aeiE1 GLU 284 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 1aeiE1 GLU 284 HB3 -0.01 0.06 0.13 -0.04 1.99 2.13 1aeiE1 GLU 284 HG2 -0.03 0.23 0.21 -0.04 2.34 2.71 1aeiE1 GLU 284 HG3 0.02 -0.04 -0.13 -0.04 2.34 2.14 1aeiE1 THR 285 H 0.05 0.65 -0.05 -0.55 8.28 8.38 1aeiE1 THR 285 HA 0.04 0.02 0.36 -0.75 4.39 4.05 1aeiE1 THR 285 HB 0.16 0.14 -0.00 -0.04 4.32 4.57 1aeiE1 THR 285 HG23 0.11 -0.04 -0.23 -0.04 1.22 1.01 1aeiE1 PHE 286 H 0.22 0.45 -0.29 -0.55 8.34 8.16 1aeiE1 PHE 286 HA 0.12 0.03 0.38 -0.75 4.62 4.40 1aeiE1 PHE 286 HB2 0.06 0.12 0.17 -0.04 3.15 3.46 1aeiE1 PHE 286 HB3 0.06 0.04 0.21 -0.04 3.06 3.32 1aeiE1 PHE 286 HD2 0.07 0.02 -0.13 -0.04 7.28 7.20 1aeiE1 PHE 286 HE2 -0.31 -0.01 -0.22 -0.04 7.38 6.80 1aeiE1 PHE 286 HZ -1.59 0.02 -0.10 -0.04 7.32 5.61 1aeiE1 GLN 287 H 0.25 0.42 -0.07 -0.55 8.47 8.52 1aeiE1 GLN 287 HE21 0.12 -0.17 -0.09 -0.04 6.97 6.79 1aeiE1 GLN 287 HE22 0.12 0.41 -0.10 -0.04 7.69 8.08 1aeiE1 GLN 287 HA 0.20 0.29 0.21 -0.75 4.36 4.31 1aeiE1 GLN 287 HB2 0.17 -0.05 0.16 -0.04 2.15 2.39 1aeiE1 GLN 287 HB3 0.09 0.09 0.19 -0.04 2.02 2.34 1aeiE1 GLN 287 HG2 0.07 -0.03 -0.07 -0.04 2.40 2.33 1aeiE1 GLN 287 HG3 0.09 0.05 -0.21 -0.04 2.39 2.28 1aeiE1 ALA 288 H 0.02 0.51 -0.15 -0.55 8.40 8.24 1aeiE1 ALA 288 HA -0.02 -0.01 0.37 -0.75 4.34 3.93 1aeiE1 ALA 288 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 1aeiE1 MET 289 H -0.22 0.51 -0.28 -0.55 8.47 7.93 1aeiE1 MET 289 HA -0.31 0.01 0.47 -0.75 4.52 3.94 1aeiE1 MET 289 HB2 -0.99 0.13 0.11 -0.04 2.15 1.36 1aeiE1 MET 289 HB3 -1.03 -0.10 0.02 -0.04 2.03 0.88 1aeiE1 MET 289 HG2 -0.26 -0.09 -0.01 -0.04 2.63 2.23 1aeiE1 MET 289 HG3 -0.21 0.09 0.06 -0.04 2.56 2.46 1aeiE1 MET 289 HE3 -0.33 -0.01 -0.07 -0.04 2.10 1.65 1aeiE1 TYR 290 H -0.27 0.42 -0.13 -0.55 8.29 7.76 1aeiE1 TYR 290 HA -0.19 0.22 1.04 -0.75 4.56 4.88 1aeiE1 TYR 290 HB2 -0.86 0.13 -0.06 -0.04 3.06 2.23 1aeiE1 TYR 290 HB3 -0.27 -0.12 0.02 -0.04 2.98 2.58 1aeiE1 TYR 290 HD2 -1.16 -0.01 0.00 -0.04 7.15 5.95 1aeiE1 TYR 290 HE2 -0.51 0.01 -0.16 -0.04 6.85 6.14 1aeiE1 GLY 291 H 0.03 0.63 0.01 -0.55 8.43 8.55 1aeiE1 GLY 291 HA2 0.07 -0.00 0.36 -0.51 4.01 3.93 1aeiE1 GLY 291 HA3 0.12 0.10 0.80 -0.51 4.01 4.53 1aeiE1 LYS 292 H 0.32 0.29 -0.35 -0.55 8.42 8.13 1aeiE1 LYS 292 HA 0.20 0.07 0.50 -0.75 4.32 4.33 1aeiE1 LYS 292 HB2 0.60 0.07 -0.02 -0.04 1.87 2.48 1aeiE1 LYS 292 HB3 0.41 0.03 -0.02 -0.04 1.79 2.17 1aeiE1 LYS 292 HG2 0.08 -0.03 -0.00 -0.04 1.46 1.48 1aeiE1 LYS 292 HG3 0.07 0.04 -0.01 -0.04 1.46 1.51 1aeiE1 LYS 292 HD2 -0.52 0.05 -0.09 -0.04 1.69 1.08 1aeiE1 LYS 292 HD3 -0.03 -0.08 -0.18 -0.04 1.68 1.34 1aeiE1 LYS 292 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1aeiE1 LYS 292 HE3 -0.15 0.02 -0.04 -0.04 2.99 2.77 1aeiE1 SER 293 H 0.24 0.08 0.12 -0.55 8.46 8.35 1aeiE1 SER 293 HA 0.29 0.20 0.70 -0.75 4.49 4.92 1aeiE1 SER 293 HB2 0.15 0.15 0.11 -0.04 3.95 4.32 1aeiE1 SER 293 HB3 0.19 -0.10 0.12 -0.04 3.93 4.11 1aeiE1 LEU 294 H 0.12 0.27 0.16 -0.55 8.37 8.37 1aeiE1 LEU 294 HA -0.66 0.12 0.28 -0.75 4.35 3.33 1aeiE1 LEU 294 HB2 -0.31 0.06 0.14 -0.04 1.64 1.49 1aeiE1 LEU 294 HB3 -0.09 0.06 0.12 -0.04 1.64 1.69 1aeiE1 LEU 294 HG -0.21 0.01 -0.14 -0.04 1.64 1.26 1aeiE1 LEU 294 HD13 -0.69 -0.01 -0.01 -0.04 0.93 0.17 1aeiE1 LEU 294 HD23 -0.15 0.02 -0.06 -0.04 0.89 0.65 1aeiE1 TYR 295 H 0.14 0.12 -0.15 -0.55 8.29 7.85 1aeiE1 TYR 295 HA -0.09 0.10 0.25 -0.75 4.56 4.07 1aeiE1 TYR 295 HB2 -0.09 0.26 0.15 -0.04 3.06 3.34 1aeiE1 TYR 295 HB3 -0.02 -0.11 0.08 -0.04 2.98 2.89 1aeiE1 TYR 295 HD2 -0.15 0.22 -0.30 -0.04 7.15 6.88 1aeiE1 TYR 295 HE2 -0.20 0.05 -0.13 -0.04 6.85 6.52 1aeiE1 GLU 296 H 0.24 0.04 -0.24 -0.55 8.60 8.10 1aeiE1 GLU 296 HA 0.14 0.05 0.27 -0.75 4.29 3.99 1aeiE1 GLU 296 HB2 0.17 0.12 0.00 -0.04 2.09 2.34 1aeiE1 GLU 296 HB3 0.06 0.04 -0.01 -0.04 1.99 2.05 1aeiE1 GLU 296 HG2 0.15 0.04 0.03 -0.04 2.34 2.52 1aeiE1 GLU 296 HG3 0.18 -0.07 0.08 -0.04 2.34 2.49 1aeiE1 PHE 297 H 0.27 0.46 -0.40 -0.55 8.34 8.11 1aeiE1 PHE 297 HA -0.00 0.04 0.47 -0.75 4.62 4.38 1aeiE1 PHE 297 HB2 -0.13 0.12 0.11 -0.04 3.15 3.21 1aeiE1 PHE 297 HB3 -0.13 -0.01 -0.05 -0.04 3.06 2.82 1aeiE1 PHE 297 HD2 0.14 0.05 -0.13 -0.04 7.28 7.30 1aeiE1 PHE 297 HE2 0.07 0.02 -0.08 -0.04 7.38 7.35 1aeiE1 PHE 297 HZ 0.11 0.02 -0.02 -0.04 7.32 7.38 1aeiE1 ILE 298 H -0.03 0.51 -0.11 -0.55 8.25 8.07 1aeiE1 ILE 298 HA -0.08 -0.02 0.27 -0.75 4.18 3.60 1aeiE1 ILE 298 HB -0.27 0.11 0.08 -0.04 1.89 1.76 1aeiE1 ILE 298 HG12 -0.15 -0.08 -0.06 -0.04 1.49 1.16 1aeiE1 ILE 298 HG13 -0.13 0.10 0.03 -0.04 1.21 1.16 1aeiE1 ILE 298 HG23 -0.26 -0.03 -0.20 -0.04 0.93 0.40 1aeiE1 ILE 298 HD13 -0.18 -0.02 -0.16 -0.04 0.88 0.48 1aeiE1 ALA 299 H -0.20 0.56 -0.11 -0.55 8.40 8.10 1aeiE1 ALA 299 HA -0.18 -0.05 0.29 -0.75 4.34 3.65 1aeiE1 ALA 299 HB3 -0.12 0.01 0.01 -0.04 1.41 1.27 1aeiE1 ASP 300 H -0.08 0.34 -0.38 -0.55 8.40 7.72 1aeiE1 ASP 300 HA -0.06 0.05 0.62 -0.75 4.63 4.49 1aeiE1 ASP 300 HB2 -0.14 0.11 0.15 -0.04 2.71 2.79 1aeiE1 ASP 300 HB3 -0.09 -0.04 -0.03 -0.04 2.70 2.50 1aeiE1 ASP 301 H -0.05 0.47 0.07 -0.55 8.40 8.35 1aeiE1 ASP 301 HA -0.02 0.07 0.47 -0.75 4.63 4.39 1aeiE1 ASP 301 HB2 0.02 0.11 0.16 -0.04 2.71 2.96 1aeiE1 ASP 301 HB3 0.01 -0.16 -0.03 -0.04 2.70 2.48 1aeiE1 CYS 302 H -0.07 0.64 -0.11 -0.55 8.50 8.41 1aeiE1 CYS 302 HA 0.03 0.08 0.61 -0.75 4.58 4.54 1aeiE1 CYS 302 HB2 -0.19 0.11 -0.04 -0.04 2.97 2.80 1aeiE1 CYS 302 HB3 -0.24 -0.21 0.06 -0.04 2.97 2.53 1aeiE1 SER 303 H 0.10 0.07 0.18 -0.55 8.46 8.27 1aeiE1 SER 303 HA -0.02 0.27 0.53 -0.75 4.49 4.52 1aeiE1 SER 303 HB2 0.01 -0.13 0.18 -0.04 3.95 3.97 1aeiE1 SER 303 HB3 0.01 0.29 -0.13 -0.04 3.93 4.05 1aeiE1 GLY 304 H -0.01 0.23 0.16 -0.55 8.43 8.27 1aeiE1 GLY 304 HA2 -0.03 0.14 0.37 -0.51 4.01 3.98 1aeiE1 GLY 304 HA3 -0.01 0.00 0.42 -0.51 4.01 3.91 1aeiE1 ASP 305 H -0.13 0.19 0.19 -0.55 8.40 8.11 1aeiE1 ASP 305 HA -0.15 0.12 0.36 -0.75 4.63 4.21 1aeiE1 ASP 305 HB2 -0.69 0.00 0.11 -0.04 2.71 2.09 1aeiE1 ASP 305 HB3 -0.87 0.04 0.02 -0.04 2.70 1.86 1aeiE1 TYR 306 H 0.09 0.13 -0.13 -0.55 8.29 7.82 1aeiE1 TYR 306 HA 0.18 0.04 0.36 -0.75 4.56 4.39 1aeiE1 TYR 306 HB2 0.07 -0.14 0.07 -0.04 3.06 3.02 1aeiE1 TYR 306 HB3 0.01 0.34 0.21 -0.04 2.98 3.49 1aeiE1 TYR 306 HD2 0.05 -0.00 -0.02 -0.04 7.15 7.14 1aeiE1 TYR 306 HE2 0.01 0.04 -0.04 -0.04 6.85 6.82 1aeiE1 LYS 307 H -0.01 0.50 -0.28 -0.55 8.42 8.07 1aeiE1 LYS 307 HA -0.33 0.03 0.22 -0.75 4.32 3.49 1aeiE1 LYS 307 HB2 -0.10 -0.08 -0.35 -0.04 1.87 1.31 1aeiE1 LYS 307 HB3 -0.09 0.16 -0.20 -0.04 1.79 1.62 1aeiE1 LYS 307 HG2 -0.18 -0.08 -0.31 -0.04 1.46 0.86 1aeiE1 LYS 307 HG3 -0.17 0.09 -0.26 -0.04 1.46 1.09 1aeiE1 LYS 307 HD2 -0.09 0.41 -0.02 -0.04 1.69 1.95 1aeiE1 LYS 307 HD3 -0.06 -0.14 -0.15 -0.04 1.68 1.28 1aeiE1 LYS 307 HE2 -0.10 -0.04 -0.11 -0.04 2.99 2.70 1aeiE1 LYS 307 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.87 1aeiE1 ASP 308 H -0.07 0.20 -0.40 -0.55 8.40 7.58 1aeiE1 ASP 308 HA -0.07 0.08 0.29 -0.75 4.63 4.17 1aeiE1 ASP 308 HB2 -0.04 0.02 0.09 -0.04 2.71 2.73 1aeiE1 ASP 308 HB3 -0.01 0.02 -0.13 -0.04 2.70 2.54 1aeiE1 LEU 309 H 0.03 0.59 -0.04 -0.55 8.37 8.41 1aeiE1 LEU 309 HA 0.06 0.05 0.39 -0.75 4.35 4.09 1aeiE1 LEU 309 HB2 0.30 -0.04 0.13 -0.04 1.64 1.99 1aeiE1 LEU 309 HB3 0.14 0.11 0.15 -0.04 1.64 2.00 1aeiE1 LEU 309 HG 0.04 0.03 -0.17 -0.04 1.64 1.50 1aeiE1 LEU 309 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 1aeiE1 LEU 309 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.78 1aeiE1 LEU 310 H -0.11 0.53 -0.29 -0.55 8.37 7.96 1aeiE1 LEU 310 HA -0.09 0.01 0.13 -0.75 4.35 3.65 1aeiE1 LEU 310 HB2 -0.34 0.16 0.05 -0.04 1.64 1.48 1aeiE1 LEU 310 HB3 -0.25 0.03 -0.07 -0.04 1.64 1.31 1aeiE1 LEU 310 HG -0.14 0.00 -0.08 -0.04 1.64 1.38 1aeiE1 LEU 310 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.76 1aeiE1 LEU 310 HD23 -0.55 -0.02 -0.14 -0.04 0.89 0.13 1aeiE1 LEU 311 H -0.17 0.49 -0.16 -0.55 8.37 7.99 1aeiE1 LEU 311 HA -0.27 0.01 0.33 -0.75 4.35 3.66 1aeiE1 LEU 311 HB2 -0.16 0.06 0.05 -0.04 1.64 1.55 1aeiE1 LEU 311 HB3 -0.41 -0.06 -0.02 -0.04 1.64 1.11 1aeiE1 LEU 311 HG -0.33 0.25 -0.03 -0.04 1.64 1.49 1aeiE1 LEU 311 HD13 -0.30 -0.03 -0.14 -0.04 0.93 0.42 1aeiE1 LEU 311 HD23 -1.02 -0.04 -0.05 -0.04 0.89 -0.26 1aeiE1 GLN 312 H -0.03 0.55 -0.26 -0.55 8.47 8.18 1aeiE1 GLN 312 HE21 0.11 -0.04 -0.16 -0.04 6.97 6.83 1aeiE1 GLN 312 HE22 0.06 -0.03 -0.19 -0.04 7.69 7.49 1aeiE1 GLN 312 HA 0.05 0.00 0.59 -0.75 4.36 4.25 1aeiE1 GLN 312 HB2 0.02 0.09 0.17 -0.04 2.15 2.38 1aeiE1 GLN 312 HB3 0.02 0.03 -0.03 -0.04 2.02 2.00 1aeiE1 GLN 312 HG2 0.07 -0.03 -0.03 -0.04 2.40 2.37 1aeiE1 GLN 312 HG3 0.04 0.03 -0.07 -0.04 2.39 2.36 1aeiE1 ILE 313 H -0.02 0.51 -0.02 -0.55 8.25 8.16 1aeiE1 ILE 313 HA -0.02 0.08 0.37 -0.75 4.18 3.85 1aeiE1 ILE 313 HB -0.05 0.08 0.09 -0.04 1.89 1.97 1aeiE1 ILE 313 HG12 -0.04 0.00 0.00 -0.04 1.49 1.41 1aeiE1 ILE 313 HG13 -0.03 0.05 0.07 -0.04 1.21 1.26 1aeiE1 ILE 313 HG23 -0.04 -0.04 -0.18 -0.04 0.93 0.62 1aeiE1 ILE 313 HD13 -0.04 -0.05 -0.16 -0.04 0.88 0.59 1aeiE1 THR 314 H -0.04 0.43 -0.23 -0.55 8.28 7.89 1aeiE1 THR 314 HA -0.02 -0.02 0.45 -0.75 4.39 4.05 1aeiE1 THR 314 HB -0.04 0.03 0.09 -0.04 4.32 4.36 1aeiE1 THR 314 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.03 1aeiE1 GLY 315 H 0.06 0.46 -0.09 -0.55 8.43 8.31 1aeiE1 GLY 315 HA2 0.09 0.03 0.34 -0.51 4.01 3.96 1aeiE1 GLY 315 HA3 0.05 0.09 0.52 -0.51 4.01 4.16 1aeiE1 HIS 316 H 0.09 0.14 0.05 -0.55 8.41 8.15 1aeiE1 HIS 316 HA -0.30 0.08 0.36 -0.75 4.63 4.01 1aeiE1 HIS 316 HB2 -0.15 0.04 0.09 -0.04 3.26 3.20 1aeiE1 HIS 316 HB3 -0.22 -0.00 0.06 -0.04 3.20 3.00 1aeiE1 HIS 316 HD2 -0.55 -0.03 -0.02 -0.04 6.97 6.33 1aeiE1 HIS 316 HE1 -0.12 0.01 -0.05 -0.04 7.75 7.54