============================================================================= 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. PHE 32 1.000 69.184 10.741 93.242 -99.200 -91.000 TYR 35 0.840 71.893 -2.955 99.118 -99.200 -91.000 TYR 51 0.840 66.851 -9.455 93.106 -99.200 -91.000 HIS 53 0.900 65.400 -16.138 95.572 -99.200 -91.000 TRP 58 1.040 61.278 -14.267 90.365 -99.200 -91.000 TRP6 58 1.020 58.943 -14.635 90.436 -99.200 -91.000 TYR 60 0.840 60.592 -8.310 90.662 -99.200 -91.000 TYR 73 0.840 35.171 -4.736 80.979 -99.200 -91.000 TRP 75 1.040 41.561 4.261 82.746 -99.200 -91.000 TRP6 75 1.020 41.088 5.069 84.911 -99.200 -91.000 TYR 88 0.840 52.801 -9.727 77.709 -99.200 -91.000 PHE 103 1.000 37.647 5.188 93.978 -99.200 -91.000 PHE 113 1.000 37.628 0.747 93.298 -99.200 -91.000 HIS 135 0.900 47.428 2.554 99.554 -99.200 -91.000 PHE 144 1.000 43.264 -0.187 87.891 -99.200 -91.000 TYR 157 0.840 68.488 -10.370 81.171 -99.200 -91.000 PHE 226 1.000 59.213 9.375 78.202 -99.200 -91.000 HIS 231 0.900 58.718 4.734 74.590 -99.200 -91.000 TRP 233 1.040 67.776 9.357 71.864 -99.200 -91.000 TRP6 233 1.020 69.505 9.291 70.248 -99.200 -91.000 PHE 246 1.000 63.449 5.033 54.840 -99.200 -91.000 PHE 247 1.000 54.568 10.506 58.371 -99.200 -91.000 TYR 252 0.840 49.800 7.998 59.686 -99.200 -91.000 TYR 253 0.840 45.084 3.486 65.272 -99.200 -91.000 TYR 265 0.840 49.286 19.397 68.523 -99.200 -91.000 PHE 275 1.000 64.665 13.959 76.136 -99.200 -91.000 TYR 279 0.840 69.402 13.545 71.851 -99.200 -91.000 TRP 287 1.040 51.526 16.951 58.345 -99.200 -91.000 TRP6 287 1.020 50.890 14.663 58.201 -99.200 -91.000 PHE 303 1.000 60.339 -7.307 66.918 -99.200 -91.000 TYR 324 0.840 55.609 -8.395 59.441 -99.200 -91.000 TRP 325 1.040 52.306 -1.929 59.779 -99.200 -91.000 TRP6 325 1.020 50.978 -2.578 61.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyeA1 GLY -6 HA2 -0.00 -0.04 0.10 -0.51 4.01 3.55 2yyeA1 GLY -6 HA3 -0.00 -0.12 0.19 -0.51 4.01 3.56 2yyeA1 GLY -5 H -0.00 -0.01 0.03 -0.55 8.43 7.90 2yyeA1 GLY -5 HA2 -0.00 -0.08 0.39 -0.51 4.01 3.80 2yyeA1 GLY -5 HA3 -0.00 0.17 0.59 -0.51 4.01 4.26 2yyeA1 ILE -4 H -0.00 0.02 0.04 -0.55 8.25 7.76 2yyeA1 ILE -4 HA -0.00 0.19 0.32 -0.75 4.18 3.93 2yyeA1 ILE -4 HB -0.00 -0.03 0.09 -0.04 1.89 1.90 2yyeA1 ILE -4 HG12 -0.00 -0.01 0.02 -0.04 1.49 1.46 2yyeA1 ILE -4 HG13 -0.00 0.02 0.03 -0.04 1.21 1.23 2yyeA1 ILE -4 HG23 -0.00 0.01 0.04 -0.04 0.93 0.94 2yyeA1 ILE -4 HD13 -0.00 0.02 -0.06 -0.04 0.88 0.79 2yyeA1 MET 1 HA 0.01 -0.05 0.16 -0.75 4.52 3.88 2yyeA1 MET 1 HB2 0.01 -0.16 0.14 -0.04 2.15 2.11 2yyeA1 MET 1 HB3 0.01 -0.01 0.09 -0.04 2.03 2.07 2yyeA1 MET 1 HG2 0.00 0.08 -0.08 -0.04 2.63 2.59 2yyeA1 MET 1 HG3 0.01 -0.09 -0.01 -0.04 2.56 2.42 2yyeA1 MET 1 HE3 0.00 -0.02 0.01 -0.04 2.10 2.06 2yyeA1 VAL 2 H 0.01 -0.00 0.11 -0.55 8.24 7.81 2yyeA1 VAL 2 HA 0.01 0.07 0.41 -0.75 4.13 3.87 2yyeA1 VAL 2 HB 0.02 -0.00 0.10 -0.04 2.12 2.20 2yyeA1 VAL 2 HG13 0.03 -0.01 0.10 -0.04 0.97 1.05 2yyeA1 VAL 2 HG23 0.02 -0.04 0.04 -0.04 0.95 0.93 2yyeA1 GLU 3 H -0.00 0.17 0.12 -0.55 8.60 8.34 2yyeA1 GLU 3 HA -0.02 0.12 0.97 -0.75 4.29 4.60 2yyeA1 GLU 3 HB2 -0.01 0.18 0.02 -0.04 2.09 2.23 2yyeA1 GLU 3 HB3 -0.01 0.03 0.22 -0.04 1.99 2.18 2yyeA1 GLU 3 HG2 -0.03 -0.21 0.09 -0.04 2.34 2.14 2yyeA1 GLU 3 HG3 -0.03 -0.05 0.03 -0.04 2.34 2.25 2yyeA1 LEU 4 H -0.05 0.28 0.01 -0.55 8.37 8.06 2yyeA1 LEU 4 HA -0.08 0.09 0.34 -0.75 4.35 3.95 2yyeA1 LEU 4 HB2 -0.21 0.08 0.10 -0.04 1.64 1.57 2yyeA1 LEU 4 HB3 -0.34 0.03 0.01 -0.04 1.64 1.30 2yyeA1 LEU 4 HG -0.03 0.15 0.06 -0.04 1.64 1.78 2yyeA1 LEU 4 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2yyeA1 LEU 4 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 2yyeA1 LEU 5 H -0.10 0.04 -0.31 -0.55 8.37 7.45 2yyeA1 LEU 5 HA -0.14 0.10 0.27 -0.75 4.35 3.83 2yyeA1 LEU 5 HB2 -0.07 -0.03 -0.10 -0.04 1.64 1.41 2yyeA1 LEU 5 HB3 -0.06 0.08 -0.13 -0.04 1.64 1.49 2yyeA1 LEU 5 HG -0.07 0.05 -0.16 -0.04 1.64 1.43 2yyeA1 LEU 5 HD13 -0.16 0.01 -0.47 -0.04 0.93 0.26 2yyeA1 LEU 5 HD23 -0.06 -0.00 -0.38 -0.04 0.89 0.41 2yyeA1 LYS 6 H -0.05 0.29 -0.26 -0.55 8.42 7.85 2yyeA1 LYS 6 HA -0.03 0.12 0.55 -0.75 4.32 4.21 2yyeA1 LYS 6 HB2 -0.02 0.10 0.12 -0.04 1.87 2.03 2yyeA1 LYS 6 HB3 -0.02 -0.01 0.14 -0.04 1.79 1.86 2yyeA1 LYS 6 HG2 -0.02 0.05 0.06 -0.04 1.46 1.50 2yyeA1 LYS 6 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.39 2yyeA1 LYS 6 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.67 2yyeA1 LYS 6 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.66 2yyeA1 LYS 6 HE2 -0.02 0.04 0.03 -0.04 2.99 3.00 2yyeA1 LYS 6 HE3 -0.02 0.00 0.02 -0.04 2.99 2.96 2yyeA1 LEU 7 H -0.06 0.41 -0.41 -0.55 8.37 7.76 2yyeA1 LEU 7 HA -0.02 0.12 0.71 -0.75 4.35 4.41 2yyeA1 LEU 7 HB2 -0.05 0.08 0.15 -0.04 1.64 1.78 2yyeA1 LEU 7 HB3 -0.00 0.02 0.28 -0.04 1.64 1.89 2yyeA1 LEU 7 HG -0.03 -0.00 0.01 -0.04 1.64 1.58 2yyeA1 LEU 7 HD13 0.01 -0.03 0.09 -0.04 0.93 0.95 2yyeA1 LEU 7 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2yyeA1 VAL 8 H -0.05 0.40 -0.35 -0.55 8.24 7.70 2yyeA1 VAL 8 HA -0.02 0.09 0.82 -0.75 4.13 4.27 2yyeA1 VAL 8 HB -0.05 0.13 0.06 -0.04 2.12 2.21 2yyeA1 VAL 8 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 2yyeA1 VAL 8 HG23 -0.12 0.03 -0.05 -0.04 0.95 0.76 2yyeA1 ARG 9 H 0.00 0.08 0.06 -0.55 8.46 8.06 2yyeA1 ARG 9 HA -0.00 0.01 0.35 -0.75 4.34 3.95 2yyeA1 ARG 9 HB2 0.01 -0.06 0.12 -0.04 1.90 1.94 2yyeA1 ARG 9 HB3 0.01 0.08 -0.02 -0.04 1.80 1.83 2yyeA1 ARG 9 HG2 0.01 0.02 0.02 -0.04 1.67 1.68 2yyeA1 ARG 9 HG3 0.01 -0.02 0.05 -0.04 1.67 1.68 2yyeA1 ARG 9 HD2 0.01 0.02 0.00 -0.04 3.22 3.22 2yyeA1 ARG 9 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 2yyeA1 SER 10 H -0.00 0.08 0.18 -0.55 8.46 8.16 2yyeA1 SER 10 HA -0.01 0.01 0.33 -0.75 4.49 4.07 2yyeA1 SER 10 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.96 2yyeA1 SER 10 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.90 2yyeA1 SER 11 H -0.01 0.10 0.13 -0.55 8.46 8.13 2yyeA1 SER 11 HA -0.00 -0.03 0.41 -0.75 4.49 4.10 2yyeA1 SER 11 HB2 0.00 0.18 0.14 -0.04 3.95 4.22 2yyeA1 SER 11 HB3 -0.01 -0.05 0.24 -0.04 3.93 4.07 2yyeA1 GLY 12 H 0.01 0.05 0.00 -0.55 8.43 7.95 2yyeA1 GLY 12 HA2 0.03 0.28 0.47 -0.51 4.01 4.28 2yyeA1 GLY 12 HA3 0.03 -0.02 0.34 -0.51 4.01 3.84 2yyeA1 CYS 13 H 0.04 0.13 0.00 -0.55 8.50 8.12 2yyeA1 CYS 13 HA 0.07 0.06 0.57 -0.75 4.58 4.53 2yyeA1 CYS 13 HB2 0.07 0.06 0.03 -0.04 2.97 3.08 2yyeA1 CYS 13 HB3 0.06 -0.13 0.13 -0.04 2.97 2.99 2yyeA1 ALA 14 H 0.05 -0.06 0.27 -0.55 8.40 8.11 2yyeA1 ALA 14 HA 0.05 0.18 0.50 -0.75 4.34 4.31 2yyeA1 ALA 14 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 2yyeA1 ALA 15 H 0.05 -0.16 0.21 -0.55 8.40 7.95 2yyeA1 ALA 15 HA 0.04 0.06 0.37 -0.75 4.34 4.06 2yyeA1 ALA 15 HB3 0.05 0.07 0.03 -0.04 1.41 1.53 2yyeA1 LYS 16 H 0.03 -0.10 -0.61 -0.55 8.42 7.18 2yyeA1 LYS 16 HA 0.03 0.14 0.37 -0.75 4.32 4.11 2yyeA1 LYS 16 HB2 0.02 -0.07 -0.05 -0.04 1.87 1.72 2yyeA1 LYS 16 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 2yyeA1 LYS 16 HG2 -0.07 0.08 0.05 -0.04 1.46 1.47 2yyeA1 LYS 16 HG3 -0.05 0.11 0.02 -0.04 1.46 1.50 2yyeA1 LYS 16 HD2 -0.23 -0.01 0.07 -0.04 1.69 1.47 2yyeA1 LYS 16 HD3 -0.32 -0.07 -0.02 -0.04 1.68 1.24 2yyeA1 LYS 16 HE2 -1.20 0.00 -0.05 -0.04 2.99 1.70 2yyeA1 LYS 16 HE3 -1.16 0.03 -0.13 -0.04 2.99 1.68 2yyeA1 VAL 17 H 0.09 0.17 0.05 -0.55 8.24 8.00 2yyeA1 VAL 17 HA 0.08 0.23 1.01 -0.75 4.13 4.69 2yyeA1 VAL 17 HB 0.07 0.00 0.21 -0.04 2.12 2.36 2yyeA1 VAL 17 HG13 0.05 0.00 0.04 -0.04 0.97 1.02 2yyeA1 VAL 17 HG23 0.05 0.01 -0.08 -0.04 0.95 0.89 2yyeA1 GLY 18 H 0.15 0.06 -0.23 -0.55 8.43 7.87 2yyeA1 GLY 18 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 2yyeA1 GLY 18 HA3 0.00 0.19 0.60 -0.51 4.01 4.29 2yyeA1 PRO 19 HA -2.12 0.13 0.42 -0.51 4.44 2.35 2yyeA1 PRO 19 HB2 -2.79 0.04 0.11 -0.04 2.28 -0.40 2yyeA1 PRO 19 HB3 -1.48 0.05 0.16 -0.04 2.02 0.71 2yyeA1 PRO 19 HG2 -0.41 0.13 0.05 -0.04 2.03 1.76 2yyeA1 PRO 19 HG3 -0.63 0.03 -0.00 -0.04 2.03 1.39 2yyeA1 PRO 19 HD2 -0.38 0.15 0.12 -0.04 3.68 3.52 2yyeA1 PRO 19 HD3 -0.16 0.06 0.13 -0.04 3.65 3.65 2yyeA1 GLY 20 H -1.02 0.19 0.09 -0.55 8.43 7.14 2yyeA1 GLY 20 HA2 -0.08 0.06 0.33 -0.51 4.01 3.82 2yyeA1 GLY 20 HA3 0.13 0.12 0.27 -0.51 4.01 4.02 2yyeA1 ASP 21 H -0.02 0.07 -0.35 -0.55 8.40 7.55 2yyeA1 ASP 21 HA 0.12 0.04 0.33 -0.75 4.63 4.37 2yyeA1 ASP 21 HB2 0.08 0.01 0.03 -0.04 2.71 2.79 2yyeA1 ASP 21 HB3 0.20 0.00 0.06 -0.04 2.70 2.91 2yyeA1 LEU 22 H -0.06 0.76 -0.41 -0.55 8.37 8.12 2yyeA1 LEU 22 HA 0.06 0.04 0.42 -0.75 4.35 4.11 2yyeA1 LEU 22 HB2 0.04 0.31 0.04 -0.04 1.64 1.99 2yyeA1 LEU 22 HB3 0.07 -0.21 0.07 -0.04 1.64 1.52 2yyeA1 LEU 22 HG 0.08 0.03 0.02 -0.04 1.64 1.73 2yyeA1 LEU 22 HD13 0.16 0.02 -0.02 -0.04 0.93 1.05 2yyeA1 LEU 22 HD23 0.08 -0.03 -0.17 -0.04 0.89 0.72 2yyeA1 GLN 23 H 0.06 0.16 -0.02 -0.55 8.47 8.12 2yyeA1 GLN 23 HA 0.08 -0.02 0.31 -0.75 4.36 3.97 2yyeA1 GLN 23 HB2 0.07 -0.04 0.08 -0.04 2.15 2.21 2yyeA1 GLN 23 HB3 0.06 0.08 0.03 -0.04 2.02 2.14 2yyeA1 GLN 23 HG2 0.06 0.02 0.11 -0.04 2.40 2.55 2yyeA1 GLN 23 HG3 0.06 -0.09 -0.09 -0.04 2.39 2.23 2yyeA1 GLN 23 HE21 0.03 0.05 0.06 -0.04 6.97 7.06 2yyeA1 GLN 23 HE22 0.04 0.06 -0.00 -0.04 7.69 7.75 2yyeA1 GLU 24 H 0.07 0.16 -1.28 -0.55 8.60 7.00 2yyeA1 GLU 24 HA 0.05 0.12 0.62 -0.75 4.29 4.33 2yyeA1 GLU 24 HB2 0.09 0.04 -0.10 -0.04 2.09 2.07 2yyeA1 GLU 24 HB3 0.07 0.14 0.04 -0.04 1.99 2.20 2yyeA1 GLU 24 HG2 0.07 -0.05 -0.05 -0.04 2.34 2.27 2yyeA1 GLU 24 HG3 0.04 -0.01 -0.05 -0.04 2.34 2.29 2yyeA1 ILE 25 H 0.08 0.58 0.18 -0.55 8.25 8.54 2yyeA1 ILE 25 HA 0.02 0.03 0.45 -0.75 4.18 3.92 2yyeA1 ILE 25 HB 0.14 0.05 0.27 -0.04 1.89 2.30 2yyeA1 ILE 25 HG12 0.06 -0.07 0.09 -0.04 1.49 1.53 2yyeA1 ILE 25 HG13 0.07 0.37 0.25 -0.04 1.21 1.86 2yyeA1 ILE 25 HG23 0.27 -0.02 -0.11 -0.04 0.93 1.03 2yyeA1 ILE 25 HD13 0.08 -0.04 0.03 -0.04 0.88 0.92 2yyeA1 LEU 26 H 0.16 0.31 -0.06 -0.55 8.37 8.24 2yyeA1 LEU 26 HA 0.52 -0.00 0.28 -0.75 4.35 4.39 2yyeA1 LEU 26 HB2 0.11 0.09 -0.04 -0.04 1.64 1.76 2yyeA1 LEU 26 HB3 0.13 -0.01 -0.04 -0.04 1.64 1.68 2yyeA1 LEU 26 HG 0.07 -0.04 -0.04 -0.04 1.64 1.59 2yyeA1 LEU 26 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 2yyeA1 LEU 26 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.87 2yyeA1 LYS 27 H 0.09 0.16 -0.78 -0.55 8.42 7.34 2yyeA1 LYS 27 HA 0.07 0.01 0.37 -0.75 4.32 4.01 2yyeA1 LYS 27 HB2 0.05 0.15 0.18 -0.04 1.87 2.21 2yyeA1 LYS 27 HB3 0.02 0.11 0.06 -0.04 1.79 1.94 2yyeA1 LYS 27 HG2 0.02 -0.04 0.01 -0.04 1.46 1.41 2yyeA1 LYS 27 HG3 0.03 -0.02 0.12 -0.04 1.46 1.55 2yyeA1 LYS 27 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 2yyeA1 LYS 27 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 2yyeA1 LYS 27 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 2yyeA1 LYS 27 HE3 0.04 -0.04 0.03 -0.04 2.99 2.97 2yyeA1 GLY 28 H -0.07 0.55 -0.24 -0.55 8.43 8.11 2yyeA1 GLY 28 HA2 -0.09 0.03 0.45 -0.51 4.01 3.89 2yyeA1 GLY 28 HA3 -0.25 -0.05 0.34 -0.51 4.01 3.55 2yyeA1 PHE 29 H 0.11 0.44 -0.46 -0.55 8.34 7.88 2yyeA1 PHE 29 HA 0.02 0.11 0.78 -0.75 4.62 4.77 2yyeA1 PHE 29 HB2 0.02 0.14 0.01 -0.04 3.15 3.28 2yyeA1 PHE 29 HB3 0.02 -0.08 -0.05 -0.04 3.06 2.91 2yyeA1 PHE 29 HD2 0.02 0.04 0.02 -0.04 7.28 7.31 2yyeA1 PHE 29 HE2 0.02 -0.07 -0.19 -0.04 7.38 7.10 2yyeA1 PHE 29 HZ 0.02 -0.04 -0.08 -0.04 7.32 7.18 2yyeA1 ASN 30 H 0.20 0.12 0.09 -0.55 8.53 8.40 2yyeA1 ASN 30 HA 0.08 0.19 0.77 -0.75 4.76 5.05 2yyeA1 ASN 30 HB2 0.06 0.04 0.06 -0.04 2.88 3.00 2yyeA1 ASN 30 HB3 0.09 -0.05 0.20 -0.04 2.79 2.99 2yyeA1 ASN 30 HD21 0.06 -0.02 -0.06 -0.04 7.03 6.97 2yyeA1 ASN 30 HD22 0.06 -0.03 0.01 -0.04 7.74 7.74 2yyeA1 ILE 31 H 0.08 0.30 0.03 -0.55 8.25 8.11 2yyeA1 ILE 31 HA 0.07 0.06 0.72 -0.75 4.18 4.28 2yyeA1 ILE 31 HB 0.04 0.02 0.04 -0.04 1.89 1.95 2yyeA1 ILE 31 HG12 0.04 -0.04 -0.12 -0.04 1.49 1.34 2yyeA1 ILE 31 HG13 0.12 0.04 -0.27 -0.04 1.21 1.05 2yyeA1 ILE 31 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 2yyeA1 ILE 31 HD13 0.07 0.01 -0.04 -0.04 0.88 0.88 2yyeA1 TYR 32 H 0.16 0.10 0.16 -0.55 8.29 8.16 2yyeA1 TYR 32 HA 0.01 0.07 0.52 -0.75 4.56 4.41 2yyeA1 TYR 32 HB2 0.00 0.02 0.12 -0.04 3.06 3.15 2yyeA1 TYR 32 HB3 -0.01 -0.04 0.15 -0.04 2.98 3.04 2yyeA1 TYR 32 HD2 -0.00 -0.02 -0.07 -0.04 7.15 7.02 2yyeA1 TYR 32 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.73 2yyeA1 THR 33 H -0.55 0.28 0.29 -0.55 8.28 7.75 2yyeA1 THR 33 HA -0.22 0.09 0.67 -0.75 4.39 4.18 2yyeA1 THR 33 HB -0.08 -0.03 0.13 -0.04 4.32 4.31 2yyeA1 THR 33 HG23 -0.03 0.04 -0.32 -0.04 1.22 0.87 2yyeA1 ASP 34 H -0.08 0.14 0.18 -0.55 8.40 8.09 2yyeA1 ASP 34 HA -0.15 0.27 0.85 -0.75 4.63 4.85 2yyeA1 ASP 34 HB2 -0.01 -0.15 0.23 -0.04 2.71 2.74 2yyeA1 ASP 34 HB3 -0.08 0.13 -0.08 -0.04 2.70 2.62 2yyeA1 GLU 35 H -0.04 0.15 0.18 -0.55 8.60 8.34 2yyeA1 GLU 35 HA -0.05 0.20 0.45 -0.75 4.29 4.15 2yyeA1 GLU 35 HB2 -0.03 0.06 0.11 -0.04 2.09 2.19 2yyeA1 GLU 35 HB3 -0.03 0.01 0.13 -0.04 1.99 2.06 2yyeA1 GLU 35 HG2 -0.02 -0.09 0.12 -0.04 2.34 2.30 2yyeA1 GLU 35 HG3 -0.05 0.05 -0.15 -0.04 2.34 2.15 2yyeA1 SER 36 H -0.12 -0.04 -0.20 -0.55 8.46 7.56 2yyeA1 SER 36 HA -0.23 0.17 0.67 -0.75 4.49 4.35 2yyeA1 SER 36 HB2 -0.69 -0.09 0.06 -0.04 3.95 3.19 2yyeA1 SER 36 HB3 -1.14 0.16 0.19 -0.04 3.93 3.10 2yyeA1 THR 37 H -0.09 0.09 -0.30 -0.55 8.28 7.43 2yyeA1 THR 37 HA 0.07 0.07 0.54 -0.75 4.39 4.32 2yyeA1 THR 37 HB -0.00 0.16 0.18 -0.04 4.32 4.61 2yyeA1 THR 37 HG23 0.06 0.01 -0.18 -0.04 1.22 1.06 2yyeA1 LEU 38 H -0.03 0.47 0.44 -0.55 8.37 8.70 2yyeA1 LEU 38 HA -0.01 0.12 0.61 -0.75 4.35 4.32 2yyeA1 LEU 38 HB2 -0.14 0.02 0.03 -0.04 1.64 1.50 2yyeA1 LEU 38 HB3 -0.20 -0.00 -0.04 -0.04 1.64 1.35 2yyeA1 LEU 38 HG 0.09 0.01 -0.01 -0.04 1.64 1.69 2yyeA1 LEU 38 HD13 -0.04 0.06 -0.19 -0.04 0.93 0.72 2yyeA1 LEU 38 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.75 2yyeA1 VAL 39 H -0.04 0.36 0.27 -0.55 8.24 8.29 2yyeA1 VAL 39 HA 0.02 0.22 0.93 -0.75 4.13 4.54 2yyeA1 VAL 39 HB -0.05 -0.11 0.20 -0.04 2.12 2.12 2yyeA1 VAL 39 HG13 0.04 0.05 -0.02 -0.04 0.97 1.00 2yyeA1 VAL 39 HG23 -0.06 0.01 -0.18 -0.04 0.95 0.68 2yyeA1 SER 40 H 0.03 0.20 0.02 -0.55 8.46 8.16 2yyeA1 SER 40 HA 0.03 0.12 0.84 -0.75 4.49 4.73 2yyeA1 SER 40 HB2 0.02 0.02 -0.01 -0.04 3.95 3.94 2yyeA1 SER 40 HB3 0.03 0.13 0.06 -0.04 3.93 4.10 2yyeA1 ILE 41 H 0.03 0.09 0.09 -0.55 8.25 7.91 2yyeA1 ILE 41 HA 0.04 -0.03 0.32 -0.75 4.18 3.75 2yyeA1 ILE 41 HB 0.05 0.05 0.07 -0.04 1.89 2.02 2yyeA1 ILE 41 HG12 0.03 0.00 0.04 -0.04 1.49 1.52 2yyeA1 ILE 41 HG13 0.02 -0.05 0.10 -0.04 1.21 1.24 2yyeA1 ILE 41 HG23 0.06 0.00 -0.12 -0.04 0.93 0.82 2yyeA1 ILE 41 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 2yyeA1 GLY 42 H 0.05 0.11 0.14 -0.55 8.43 8.18 2yyeA1 GLY 42 HA2 0.05 -0.05 0.34 -0.51 4.01 3.85 2yyeA1 GLY 42 HA3 0.04 0.26 0.89 -0.51 4.01 4.69 2yyeA1 ASP 43 H 0.05 0.19 0.01 -0.55 8.40 8.11 2yyeA1 ASP 43 HA 0.07 0.21 0.92 -0.75 4.63 5.07 2yyeA1 ASP 43 HB2 0.05 0.06 0.04 -0.04 2.71 2.83 2yyeA1 ASP 43 HB3 0.06 0.08 0.11 -0.04 2.70 2.90 2yyeA1 ASP 44 H 0.07 0.20 0.17 -0.55 8.40 8.29 2yyeA1 ASP 44 HA 0.06 0.03 0.49 -0.75 4.63 4.45 2yyeA1 ASP 44 HB2 0.05 0.14 0.05 -0.04 2.71 2.91 2yyeA1 ASP 44 HB3 0.04 -0.06 0.08 -0.04 2.70 2.72 2yyeA1 ALA 45 H 0.05 0.16 -0.13 -0.55 8.40 7.93 2yyeA1 ALA 45 HA 0.04 0.14 0.64 -0.75 4.34 4.42 2yyeA1 ALA 45 HB3 0.03 0.00 -0.25 -0.04 1.41 1.15 2yyeA1 GLY 46 H 0.09 0.56 0.30 -0.55 8.43 8.84 2yyeA1 GLY 46 HA2 0.05 0.23 0.65 -0.51 4.01 4.43 2yyeA1 GLY 46 HA3 0.09 -0.04 0.35 -0.51 4.01 3.89 2yyeA1 VAL 47 H 0.03 0.56 0.37 -0.55 8.24 8.66 2yyeA1 VAL 47 HA 0.05 0.35 1.10 -0.75 4.13 4.87 2yyeA1 VAL 47 HB -0.28 -0.18 0.17 -0.04 2.12 1.79 2yyeA1 VAL 47 HG13 -0.56 0.02 -0.17 -0.04 0.97 0.21 2yyeA1 VAL 47 HG23 -0.23 0.04 -0.21 -0.04 0.95 0.50 2yyeA1 TYR 48 H 0.28 0.81 0.28 -0.55 8.29 9.11 2yyeA1 TYR 48 HA 0.07 0.19 1.02 -0.75 4.56 5.09 2yyeA1 TYR 48 HB2 0.18 -0.04 -0.23 -0.04 3.06 2.92 2yyeA1 TYR 48 HB3 0.41 -0.02 0.00 -0.04 2.98 3.32 2yyeA1 TYR 48 HD2 0.09 -0.01 -0.23 -0.04 7.15 6.95 2yyeA1 TYR 48 HE2 0.04 -0.06 -0.09 -0.04 6.85 6.70 2yyeA1 GLU 49 H -0.28 0.58 0.33 -0.55 8.60 8.68 2yyeA1 GLU 49 HA 0.14 0.36 1.02 -0.75 4.29 5.05 2yyeA1 GLU 49 HB2 -0.02 0.03 0.03 -0.04 2.09 2.09 2yyeA1 GLU 49 HB3 -0.10 -0.00 0.17 -0.04 1.99 2.02 2yyeA1 GLU 49 HG2 0.00 -0.17 -0.25 -0.04 2.34 1.88 2yyeA1 GLU 49 HG3 0.03 0.05 -0.27 -0.04 2.34 2.11 2yyeA1 HIS 50 H 0.26 0.74 0.32 -0.55 8.41 9.18 2yyeA1 HIS 50 HA 0.07 0.02 0.56 -0.75 4.63 4.53 2yyeA1 HIS 50 HB2 0.26 0.10 -0.13 -0.04 3.26 3.45 2yyeA1 HIS 50 HB3 0.35 0.04 -0.02 -0.04 3.20 3.52 2yyeA1 HIS 50 HD2 0.14 0.01 0.02 -0.04 6.97 7.09 2yyeA1 HIS 50 HE1 0.08 0.01 -0.05 -0.04 7.75 7.75 2yyeA1 ASN 51 H -0.42 0.17 0.14 -0.55 8.53 7.87 2yyeA1 ASN 51 HA -0.12 0.04 0.34 -0.75 4.76 4.27 2yyeA1 ASN 51 HB2 0.02 -0.02 -0.01 -0.04 2.88 2.82 2yyeA1 ASN 51 HB3 0.27 0.18 0.02 -0.04 2.79 3.22 2yyeA1 ASN 51 HD21 0.08 -0.00 0.05 -0.04 7.03 7.12 2yyeA1 ASN 51 HD22 0.15 0.03 0.07 -0.04 7.74 7.95 2yyeA1 GLY 52 H -0.02 0.02 -0.29 -0.55 8.43 7.60 2yyeA1 GLY 52 HA2 -0.00 0.01 0.22 -0.51 4.01 3.73 2yyeA1 GLY 52 HA3 0.00 0.11 0.40 -0.51 4.01 4.01 2yyeA1 ILE 53 H 0.11 0.50 -0.49 -0.55 8.25 7.83 2yyeA1 ILE 53 HA -0.07 0.14 0.91 -0.75 4.18 4.42 2yyeA1 ILE 53 HB 0.15 0.15 0.11 -0.04 1.89 2.26 2yyeA1 ILE 53 HG12 -0.14 -0.03 -0.03 -0.04 1.49 1.25 2yyeA1 ILE 53 HG13 -0.02 0.01 -0.36 -0.04 1.21 0.80 2yyeA1 ILE 53 HG23 -0.70 -0.02 -0.19 -0.04 0.93 -0.02 2yyeA1 ILE 53 HD13 0.07 0.00 -0.01 -0.04 0.88 0.90 2yyeA1 ILE 54 H -0.11 0.20 0.15 -0.55 8.25 7.94 2yyeA1 ILE 54 HA 0.06 0.15 0.84 -0.75 4.18 4.48 2yyeA1 ILE 54 HB -0.02 0.01 0.22 -0.04 1.89 2.06 2yyeA1 ILE 54 HG12 0.02 -0.04 -0.01 -0.04 1.49 1.42 2yyeA1 ILE 54 HG13 0.11 0.12 -0.02 -0.04 1.21 1.39 2yyeA1 ILE 54 HG23 -0.01 0.01 -0.25 -0.04 0.93 0.64 2yyeA1 ILE 54 HD13 0.04 -0.00 -0.19 -0.04 0.88 0.70 2yyeA1 TRP 55 H 0.38 0.72 0.33 -0.55 7.97 8.85 2yyeA1 TRP 55 HA -0.13 0.28 1.02 -0.75 4.62 5.04 2yyeA1 TRP 55 HB2 0.11 0.01 0.14 -0.04 3.23 3.45 2yyeA1 TRP 55 HB3 -0.56 0.00 0.08 -0.04 3.23 2.71 2yyeA1 TRP 55 HD1 0.15 0.09 -0.04 -0.04 7.22 7.38 2yyeA1 TRP 55 HE1 0.09 0.01 -0.06 -0.04 10.20 10.20 2yyeA1 TRP 55 HE3 -0.27 0.10 -0.02 -0.04 7.59 7.36 2yyeA1 TRP 55 HZ2 0.01 -0.02 -0.06 -0.04 7.44 7.34 2yyeA1 TRP 55 HZ3 -0.08 -0.02 -0.14 -0.04 7.13 6.85 2yyeA1 TRP 55 HH2 -0.02 -0.01 -0.07 -0.04 7.19 7.06 2yyeA1 VAL 56 H -0.09 0.53 0.29 -0.55 8.24 8.42 2yyeA1 VAL 56 HA 0.02 0.39 1.02 -0.75 4.13 4.81 2yyeA1 VAL 56 HB -0.02 0.02 -0.08 -0.04 2.12 2.00 2yyeA1 VAL 56 HG13 -0.03 0.01 -0.29 -0.04 0.97 0.61 2yyeA1 VAL 56 HG23 -0.07 -0.02 -0.23 -0.04 0.95 0.58 2yyeA1 TYR 57 H 0.16 0.56 0.27 -0.55 8.29 8.74 2yyeA1 TYR 57 HA 0.01 0.38 1.15 -0.75 4.56 5.35 2yyeA1 TYR 57 HB2 -0.02 -0.07 0.06 -0.04 3.06 2.99 2yyeA1 TYR 57 HB3 -0.04 -0.00 0.01 -0.04 2.98 2.91 2yyeA1 TYR 57 HD2 -0.02 0.03 -0.17 -0.04 7.15 6.95 2yyeA1 TYR 57 HE2 -0.09 -0.00 -0.12 -0.04 6.85 6.60 2yyeA1 THR 58 H 0.07 0.57 0.40 -0.55 8.28 8.76 2yyeA1 THR 58 HA 0.04 0.11 0.82 -0.75 4.39 4.61 2yyeA1 THR 58 HB 0.02 0.08 -0.12 -0.04 4.32 4.26 2yyeA1 THR 58 HG23 -0.03 -0.03 -0.13 -0.04 1.22 0.99 2yyeA1 VAL 59 H 0.00 0.31 0.26 -0.55 8.24 8.26 2yyeA1 VAL 59 HA -0.03 0.29 0.93 -0.75 4.13 4.57 2yyeA1 VAL 59 HB -0.02 -0.01 -0.03 -0.04 2.12 2.02 2yyeA1 VAL 59 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 2yyeA1 VAL 59 HG23 -0.04 -0.00 -0.20 -0.04 0.95 0.66 2yyeA1 ASP 60 H -0.05 0.57 0.30 -0.55 8.40 8.66 2yyeA1 ASP 60 HA -0.02 0.08 0.65 -0.75 4.63 4.59 2yyeA1 ASP 60 HB2 -0.02 -0.01 -0.01 -0.04 2.71 2.63 2yyeA1 ASP 60 HB3 -0.01 -0.01 -0.11 -0.04 2.70 2.52 2yyeA1 ILE 61 H -0.00 0.27 0.17 -0.55 8.25 8.13 2yyeA1 ILE 61 HA -0.05 0.21 0.90 -0.75 4.18 4.49 2yyeA1 ILE 61 HB 0.01 -0.00 -0.05 -0.04 1.89 1.81 2yyeA1 ILE 61 HG12 -0.13 -0.01 -0.26 -0.04 1.49 1.04 2yyeA1 ILE 61 HG13 -0.06 -0.13 -0.59 -0.04 1.21 0.39 2yyeA1 ILE 61 HG23 0.03 -0.01 -0.37 -0.04 0.93 0.54 2yyeA1 ILE 61 HD13 -0.03 0.01 -0.21 -0.04 0.88 0.61 2yyeA1 ILE 62 H 0.13 0.64 0.33 -0.55 8.25 8.80 2yyeA1 ILE 62 HA 0.13 0.20 0.97 -0.75 4.18 4.74 2yyeA1 ILE 62 HB 0.21 0.05 0.09 -0.04 1.89 2.19 2yyeA1 ILE 62 HG12 0.17 0.01 0.08 -0.04 1.49 1.72 2yyeA1 ILE 62 HG13 0.58 -0.00 -0.14 -0.04 1.21 1.60 2yyeA1 ILE 62 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.80 2yyeA1 ILE 62 HD13 0.29 -0.01 -0.08 -0.04 0.88 1.04 2yyeA1 THR 63 H 0.15 0.07 0.09 -0.55 8.28 8.05 2yyeA1 THR 63 HA 0.24 0.32 0.73 -0.75 4.39 4.93 2yyeA1 THR 63 HB -0.05 0.09 0.08 -0.04 4.32 4.40 2yyeA1 THR 63 HG23 0.07 0.03 -0.02 -0.04 1.22 1.26 2yyeA1 PRO 64 HA -2.20 -0.05 0.33 -0.51 4.44 2.02 2yyeA1 PRO 64 HB2 -0.49 0.01 -0.19 -0.04 2.28 1.57 2yyeA1 PRO 64 HB3 -0.89 0.02 -0.04 -0.04 2.02 1.07 2yyeA1 PRO 64 HG2 -0.57 0.12 -0.04 -0.04 2.03 1.50 2yyeA1 PRO 64 HG3 -2.03 -0.02 -0.03 -0.04 2.03 -0.10 2yyeA1 PRO 64 HD2 -0.28 0.10 0.12 -0.04 3.68 3.57 2yyeA1 PRO 64 HD3 -0.33 0.45 0.15 -0.04 3.65 3.87 2yyeA1 VAL 65 H -0.32 0.03 0.15 -0.55 8.24 7.55 2yyeA1 VAL 65 HA -0.07 0.23 0.85 -0.75 4.13 4.40 2yyeA1 VAL 65 HB 0.04 -0.05 0.05 -0.04 2.12 2.12 2yyeA1 VAL 65 HG13 0.08 0.06 -0.15 -0.04 0.97 0.92 2yyeA1 VAL 65 HG23 0.20 -0.00 -0.11 -0.04 0.95 1.01 2yyeA1 VAL 66 H -0.16 0.18 0.12 -0.55 8.24 7.82 2yyeA1 VAL 66 HA -0.03 0.19 0.49 -0.75 4.13 4.03 2yyeA1 VAL 66 HB 0.02 -0.17 0.10 -0.04 2.12 2.03 2yyeA1 VAL 66 HG13 0.03 0.03 -0.18 -0.04 0.97 0.81 2yyeA1 VAL 66 HG23 0.10 0.01 -0.23 -0.04 0.95 0.80 2yyeA1 ASN 67 H -0.02 0.16 0.11 -0.55 8.53 8.23 2yyeA1 ASN 67 HA -0.07 0.04 0.74 -0.75 4.76 4.72 2yyeA1 ASN 67 HB2 -0.01 -0.02 0.13 -0.04 2.88 2.94 2yyeA1 ASN 67 HB3 -0.02 0.38 0.22 -0.04 2.79 3.33 2yyeA1 ASN 67 HD21 -0.03 0.17 -0.05 -0.04 7.03 7.07 2yyeA1 ASN 67 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 2yyeA1 ASP 68 H 0.03 0.00 -0.07 -0.55 8.40 7.81 2yyeA1 ASP 68 HA 0.05 0.22 0.57 -0.75 4.63 4.72 2yyeA1 ASP 68 HB2 0.05 0.07 0.11 -0.04 2.71 2.89 2yyeA1 ASP 68 HB3 0.08 -0.06 0.14 -0.04 2.70 2.82 2yyeA1 PRO 69 HA 0.26 0.08 0.33 -0.51 4.44 4.60 2yyeA1 PRO 69 HB2 0.06 0.08 -0.01 -0.04 2.28 2.37 2yyeA1 PRO 69 HB3 0.12 0.05 0.10 -0.04 2.02 2.26 2yyeA1 PRO 69 HG2 0.08 -0.05 0.12 -0.04 2.03 2.14 2yyeA1 PRO 69 HG3 0.06 0.06 0.14 -0.04 2.03 2.25 2yyeA1 PRO 69 HD2 0.06 0.06 0.30 -0.04 3.68 4.07 2yyeA1 PRO 69 HD3 0.06 0.32 0.30 -0.04 3.65 4.29 2yyeA1 TYR 70 H 0.17 0.12 -0.20 -0.55 8.29 7.84 2yyeA1 TYR 70 HA -0.08 0.35 0.40 -0.75 4.56 4.48 2yyeA1 TYR 70 HB2 -0.03 0.03 0.09 -0.04 3.06 3.11 2yyeA1 TYR 70 HB3 -0.01 -0.06 0.06 -0.04 2.98 2.93 2yyeA1 TYR 70 HD2 -0.03 -0.01 -0.16 -0.04 7.15 6.90 2yyeA1 TYR 70 HE2 -0.03 0.05 -0.14 -0.04 6.85 6.70 2yyeA1 LEU 71 H 0.20 0.07 -0.23 -0.55 8.37 7.86 2yyeA1 LEU 71 HA 0.07 0.12 0.40 -0.75 4.35 4.19 2yyeA1 LEU 71 HB2 0.12 0.00 0.03 -0.04 1.64 1.75 2yyeA1 LEU 71 HB3 0.10 0.05 -0.02 -0.04 1.64 1.73 2yyeA1 LEU 71 HG 0.17 -0.07 0.00 -0.04 1.64 1.70 2yyeA1 LEU 71 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.94 2yyeA1 LEU 71 HD23 0.19 0.03 -0.05 -0.04 0.89 1.02 2yyeA1 TRP 72 H 0.24 0.41 -0.30 -0.55 7.97 7.77 2yyeA1 TRP 72 HA -0.01 -0.00 0.40 -0.75 4.62 4.25 2yyeA1 TRP 72 HB2 -0.01 -0.03 -0.03 -0.04 3.23 3.11 2yyeA1 TRP 72 HB3 -0.07 0.12 0.07 -0.04 3.23 3.31 2yyeA1 TRP 72 HD1 0.02 -0.04 0.03 -0.04 7.22 7.18 2yyeA1 TRP 72 HE1 0.07 0.20 -0.41 -0.04 10.20 10.02 2yyeA1 TRP 72 HE3 -0.06 -0.03 -0.06 -0.04 7.59 7.39 2yyeA1 TRP 72 HZ2 0.11 0.27 -0.03 -0.04 7.44 7.76 2yyeA1 TRP 72 HZ3 0.02 -0.04 -0.11 -0.04 7.13 6.96 2yyeA1 TRP 72 HH2 0.13 0.00 -0.43 -0.04 7.19 6.85 2yyeA1 GLY 73 H -0.16 0.49 -0.12 -0.55 8.43 8.09 2yyeA1 GLY 73 HA2 -0.75 -0.00 0.36 -0.51 4.01 3.10 2yyeA1 GLY 73 HA3 -0.55 0.24 0.41 -0.51 4.01 3.60 2yyeA1 ALA 74 H -0.28 0.43 -0.18 -0.55 8.40 7.82 2yyeA1 ALA 74 HA -0.16 0.10 0.26 -0.75 4.34 3.78 2yyeA1 ALA 74 HB3 -0.18 0.01 0.07 -0.04 1.41 1.27 2yyeA1 ILE 75 H -0.01 0.55 -0.16 -0.55 8.25 8.09 2yyeA1 ILE 75 HA 0.04 0.19 0.36 -0.75 4.18 4.02 2yyeA1 ILE 75 HB 0.15 0.01 0.10 -0.04 1.89 2.11 2yyeA1 ILE 75 HG12 0.07 0.05 -0.24 -0.04 1.49 1.33 2yyeA1 ILE 75 HG13 0.06 0.03 0.00 -0.04 1.21 1.27 2yyeA1 ILE 75 HG23 0.11 0.00 -0.26 -0.04 0.93 0.75 2yyeA1 ILE 75 HD13 0.09 -0.06 -0.14 -0.04 0.88 0.74 2yyeA1 SER 76 H -0.03 0.71 -0.08 -0.55 8.46 8.51 2yyeA1 SER 76 HA 0.06 -0.03 0.42 -0.75 4.49 4.18 2yyeA1 SER 76 HB2 -0.18 -0.01 0.06 -0.04 3.95 3.78 2yyeA1 SER 76 HB3 -0.07 0.08 0.06 -0.04 3.93 3.96 2yyeA1 THR 77 H -0.02 0.44 -0.37 -0.55 8.28 7.79 2yyeA1 THR 77 HA -0.01 -0.04 0.41 -0.75 4.39 4.00 2yyeA1 THR 77 HB -0.03 0.20 0.18 -0.04 4.32 4.63 2yyeA1 THR 77 HG23 -0.00 -0.01 -0.19 -0.04 1.22 0.98 2yyeA1 ALA 78 H 0.02 0.57 -0.05 -0.55 8.40 8.39 2yyeA1 ALA 78 HA 0.08 -0.05 0.38 -0.75 4.34 3.99 2yyeA1 ALA 78 HB3 0.05 0.08 0.04 -0.04 1.41 1.54 2yyeA1 ASN 79 H 0.04 0.58 -0.28 -0.55 8.53 8.33 2yyeA1 ASN 79 HA 0.05 -0.00 0.44 -0.75 4.76 4.49 2yyeA1 ASN 79 HB2 0.06 0.05 0.11 -0.04 2.88 3.05 2yyeA1 ASN 79 HB3 0.04 0.17 0.17 -0.04 2.79 3.12 2yyeA1 ASN 79 HD21 0.02 -0.07 -0.07 -0.04 7.03 6.86 2yyeA1 ASN 79 HD22 0.02 0.10 -0.14 -0.04 7.74 7.67 2yyeA1 ALA 80 H -0.00 0.57 -0.08 -0.55 8.40 8.34 2yyeA1 ALA 80 HA -0.02 -0.02 0.43 -0.75 4.34 3.97 2yyeA1 ALA 80 HB3 -0.05 0.03 0.14 -0.04 1.41 1.48 2yyeA1 LEU 81 H -0.00 0.65 -0.13 -0.55 8.37 8.34 2yyeA1 LEU 81 HA -0.13 -0.01 0.33 -0.75 4.35 3.78 2yyeA1 LEU 81 HB2 0.09 0.12 0.08 -0.04 1.64 1.89 2yyeA1 LEU 81 HB3 -0.17 -0.07 0.02 -0.04 1.64 1.38 2yyeA1 LEU 81 HG -0.02 0.16 0.01 -0.04 1.64 1.76 2yyeA1 LEU 81 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.80 2yyeA1 LEU 81 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.65 2yyeA1 SER 82 H 0.05 0.43 -0.49 -0.55 8.46 7.91 2yyeA1 SER 82 HA 0.29 -0.07 0.29 -0.75 4.49 4.26 2yyeA1 SER 82 HB2 0.09 0.19 0.14 -0.04 3.95 4.32 2yyeA1 SER 82 HB3 0.04 0.08 0.06 -0.04 3.93 4.08 2yyeA1 ASP 83 H -0.00 0.36 -0.29 -0.55 8.40 7.92 2yyeA1 ASP 83 HA 0.03 -0.02 0.35 -0.75 4.63 4.24 2yyeA1 ASP 83 HB2 -0.01 0.09 0.01 -0.04 2.71 2.76 2yyeA1 ASP 83 HB3 0.01 0.14 -0.13 -0.04 2.70 2.68 2yyeA1 VAL 84 H -0.13 0.41 -0.37 -0.55 8.24 7.60 2yyeA1 VAL 84 HA -0.08 0.04 0.33 -0.75 4.13 3.67 2yyeA1 VAL 84 HB -0.45 0.19 0.03 -0.04 2.12 1.85 2yyeA1 VAL 84 HG13 -0.19 0.03 -0.55 -0.04 0.97 0.21 2yyeA1 VAL 84 HG23 -0.12 -0.01 -0.20 -0.04 0.95 0.57 2yyeA1 TYR 85 H -0.26 0.38 -0.13 -0.55 8.29 7.73 2yyeA1 TYR 85 HA -0.01 0.23 0.30 -0.75 4.56 4.34 2yyeA1 TYR 85 HB2 0.01 0.12 0.05 -0.04 3.06 3.20 2yyeA1 TYR 85 HB3 0.00 0.04 -0.05 -0.04 2.98 2.93 2yyeA1 TYR 85 HD2 0.00 0.09 -0.08 -0.04 7.15 7.13 2yyeA1 TYR 85 HE2 -0.00 0.04 -0.00 -0.04 6.85 6.84 2yyeA1 ALA 86 H 0.10 0.39 -0.40 -0.55 8.40 7.93 2yyeA1 ALA 86 HA 0.09 0.02 0.23 -0.75 4.34 3.92 2yyeA1 ALA 86 HB3 0.07 -0.00 -0.08 -0.04 1.41 1.36 2yyeA1 MET 87 H 0.05 0.40 -0.62 -0.55 8.47 7.75 2yyeA1 MET 87 HA 0.07 0.38 0.81 -0.75 4.52 5.04 2yyeA1 MET 87 HB2 0.02 0.07 -0.01 -0.04 2.15 2.19 2yyeA1 MET 87 HB3 0.07 -0.08 0.03 -0.04 2.03 2.01 2yyeA1 MET 87 HG2 0.03 0.33 -0.07 -0.04 2.63 2.88 2yyeA1 MET 87 HG3 0.02 -0.09 -0.12 -0.04 2.56 2.33 2yyeA1 MET 87 HE3 0.08 0.01 -0.10 -0.04 2.10 2.04 2yyeA1 GLY 88 H 0.06 0.39 -0.27 -0.55 8.43 8.06 2yyeA1 GLY 88 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 2yyeA1 GLY 88 HA3 0.02 0.09 0.63 -0.51 4.01 4.24 2yyeA1 GLY 89 H 0.02 0.26 -0.09 -0.55 8.43 8.08 2yyeA1 GLY 89 HA2 -0.02 0.23 0.65 -0.51 4.01 4.37 2yyeA1 GLY 89 HA3 -0.04 -0.10 0.04 -0.51 4.01 3.40 2yyeA1 ILE 90 H -0.07 0.65 0.29 -0.55 8.25 8.57 2yyeA1 ILE 90 HA 0.03 0.17 0.83 -0.75 4.18 4.45 2yyeA1 ILE 90 HB -0.07 -0.04 0.24 -0.04 1.89 1.97 2yyeA1 ILE 90 HG12 0.03 0.02 -0.01 -0.04 1.49 1.49 2yyeA1 ILE 90 HG13 -0.00 0.03 -0.16 -0.04 1.21 1.03 2yyeA1 ILE 90 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.81 2yyeA1 ILE 90 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.81 2yyeA1 PRO 91 HA -0.10 -0.04 0.40 -0.51 4.44 4.19 2yyeA1 PRO 91 HB2 -0.05 0.16 -0.07 -0.04 2.28 2.27 2yyeA1 PRO 91 HB3 -0.13 -0.05 -0.01 -0.04 2.02 1.79 2yyeA1 PRO 91 HG2 -0.18 0.04 0.05 -0.04 2.03 1.90 2yyeA1 PRO 91 HG3 -0.57 -0.03 0.01 -0.04 2.03 1.40 2yyeA1 PRO 91 HD2 0.04 0.19 0.21 -0.04 3.68 4.08 2yyeA1 PRO 91 HD3 -0.20 0.21 0.16 -0.04 3.65 3.78 2yyeA1 VAL 92 H 0.01 0.48 0.52 -0.55 8.24 8.70 2yyeA1 VAL 92 HA 0.01 0.32 1.15 -0.75 4.13 4.86 2yyeA1 VAL 92 HB 0.19 0.04 0.13 -0.04 2.12 2.44 2yyeA1 VAL 92 HG13 0.14 -0.02 -0.10 -0.04 0.97 0.95 2yyeA1 VAL 92 HG23 -0.10 0.02 -0.09 -0.04 0.95 0.74 2yyeA1 ASN 93 H 0.06 0.44 0.47 -0.55 8.53 8.95 2yyeA1 ASN 93 HA 0.02 0.12 0.77 -0.75 4.76 4.92 2yyeA1 ASN 93 HB2 0.02 0.04 0.22 -0.04 2.88 3.12 2yyeA1 ASN 93 HB3 0.05 0.06 0.03 -0.04 2.79 2.89 2yyeA1 ASN 93 HD21 0.08 -0.02 -0.05 -0.04 7.03 7.00 2yyeA1 ASN 93 HD22 0.12 0.05 -0.10 -0.04 7.74 7.77 2yyeA1 ALA 94 H 0.00 0.63 0.44 -0.55 8.40 8.93 2yyeA1 ALA 94 HA -0.01 0.17 0.90 -0.75 4.34 4.64 2yyeA1 ALA 94 HB3 -0.03 0.01 -0.09 -0.04 1.41 1.26 2yyeA1 LEU 95 H -0.04 0.63 0.43 -0.55 8.37 8.84 2yyeA1 LEU 95 HA -0.02 0.17 0.84 -0.75 4.35 4.59 2yyeA1 LEU 95 HB2 -0.04 -0.07 0.05 -0.04 1.64 1.55 2yyeA1 LEU 95 HB3 -0.02 0.01 -0.09 -0.04 1.64 1.49 2yyeA1 LEU 95 HG -0.02 -0.02 -0.32 -0.04 1.64 1.25 2yyeA1 LEU 95 HD13 -0.03 0.00 -0.12 -0.04 0.93 0.73 2yyeA1 LEU 95 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.67 2yyeA1 ALA 96 H -0.02 0.58 0.52 -0.55 8.40 8.94 2yyeA1 ALA 96 HA -0.24 0.29 1.11 -0.75 4.34 4.75 2yyeA1 ALA 96 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.40 2yyeA1 ILE 97 H -0.43 0.78 0.34 -0.55 8.25 8.39 2yyeA1 ILE 97 HA -0.01 0.18 0.97 -0.75 4.18 4.57 2yyeA1 ILE 97 HB -0.16 -0.06 -0.03 -0.04 1.89 1.61 2yyeA1 ILE 97 HG12 -0.03 0.03 -0.20 -0.04 1.49 1.26 2yyeA1 ILE 97 HG13 -0.11 -0.06 -0.45 -0.04 1.21 0.56 2yyeA1 ILE 97 HG23 0.02 0.00 -0.19 -0.04 0.93 0.71 2yyeA1 ILE 97 HD13 -0.06 -0.00 -0.25 -0.04 0.88 0.53 2yyeA1 SER 98 H 0.08 0.67 0.33 -0.55 8.46 9.00 2yyeA1 SER 98 HA 0.21 0.27 1.16 -0.75 4.49 5.37 2yyeA1 SER 98 HB2 0.34 -0.05 0.15 -0.04 3.95 4.35 2yyeA1 SER 98 HB3 0.47 -0.02 -0.02 -0.04 3.93 4.33 2yyeA1 CYS 99 H 0.27 0.79 0.30 -0.55 8.50 9.32 2yyeA1 CYS 99 HA 0.17 0.28 0.97 -0.75 4.58 5.24 2yyeA1 CYS 99 HB2 0.20 -0.08 0.24 -0.04 2.97 3.29 2yyeA1 CYS 99 HB3 0.13 0.03 -0.03 -0.04 2.97 3.05 2yyeA1 PHE 100 H 0.18 0.53 0.24 -0.55 8.34 8.74 2yyeA1 PHE 100 HA 0.12 0.23 0.51 -0.75 4.62 4.73 2yyeA1 PHE 100 HB2 0.18 -0.01 0.08 -0.04 3.15 3.37 2yyeA1 PHE 100 HB3 0.26 0.07 -0.34 -0.04 3.06 3.01 2yyeA1 PHE 100 HD2 0.10 0.03 -0.24 -0.04 7.28 7.12 2yyeA1 PHE 100 HE2 -0.30 -0.03 -0.23 -0.04 7.38 6.78 2yyeA1 PHE 100 HZ -0.57 0.00 -0.13 -0.04 7.32 6.59 2yyeA1 ASN 101 H 0.06 0.28 0.12 -0.55 8.53 8.45 2yyeA1 ASN 101 HA -0.31 0.13 1.01 -0.75 4.76 4.83 2yyeA1 ASN 101 HB2 -0.05 0.21 -0.21 -0.04 2.88 2.79 2yyeA1 ASN 101 HB3 -0.02 -0.00 0.16 -0.04 2.79 2.89 2yyeA1 ASN 101 HD21 -0.05 0.05 -0.07 -0.04 7.03 6.92 2yyeA1 ASN 101 HD22 -0.05 0.01 -0.19 -0.04 7.74 7.47 2yyeA1 ASN 102 H -0.42 0.25 0.07 -0.55 8.53 7.88 2yyeA1 ASN 102 HA -0.10 -0.00 0.18 -0.75 4.76 4.08 2yyeA1 ASN 102 HB2 -0.11 0.08 -0.05 -0.04 2.88 2.75 2yyeA1 ASN 102 HB3 -0.10 -0.02 0.08 -0.04 2.79 2.71 2yyeA1 ASN 102 HD21 -0.19 0.05 0.02 -0.04 7.03 6.86 2yyeA1 ASN 102 HD22 -0.13 0.03 0.00 -0.04 7.74 7.60 2yyeA1 CYS 103 H -0.07 -0.01 -0.49 -0.55 8.50 7.38 2yyeA1 CYS 103 HA 0.00 0.34 0.99 -0.75 4.58 5.16 2yyeA1 CYS 103 HB2 -0.03 -0.05 -0.01 -0.04 2.97 2.84 2yyeA1 CYS 103 HB3 -0.01 0.07 0.11 -0.04 2.97 3.09 2yyeA1 GLU 104 H 0.00 0.20 -0.07 -0.55 8.60 8.18 2yyeA1 GLU 104 HA 0.02 0.16 0.69 -0.75 4.29 4.40 2yyeA1 GLU 104 HB2 0.00 -0.10 0.08 -0.04 2.09 2.03 2yyeA1 GLU 104 HB3 0.03 -0.00 0.12 -0.04 1.99 2.10 2yyeA1 GLU 104 HG2 0.02 0.16 0.17 -0.04 2.34 2.66 2yyeA1 GLU 104 HG3 0.03 0.00 0.19 -0.04 2.34 2.52 2yyeA1 LEU 105 H 0.06 0.04 -0.31 -0.55 8.37 7.62 2yyeA1 LEU 105 HA 0.09 0.12 0.47 -0.75 4.35 4.27 2yyeA1 LEU 105 HB2 0.29 0.07 0.01 -0.04 1.64 1.97 2yyeA1 LEU 105 HB3 0.20 -0.21 0.21 -0.04 1.64 1.79 2yyeA1 LEU 105 HG 0.14 0.05 -0.34 -0.04 1.64 1.45 2yyeA1 LEU 105 HD13 0.28 -0.03 -0.00 -0.04 0.93 1.14 2yyeA1 LEU 105 HD23 0.08 0.05 0.15 -0.04 0.89 1.13 2yyeA1 ASP 106 H 0.20 0.19 0.16 -0.55 8.40 8.41 2yyeA1 ASP 106 HA 0.13 0.28 0.45 -0.75 4.63 4.74 2yyeA1 ASP 106 HB2 0.07 -0.08 0.16 -0.04 2.71 2.83 2yyeA1 ASP 106 HB3 0.07 0.40 0.19 -0.04 2.70 3.31 2yyeA1 ILE 107 H 0.11 0.29 0.17 -0.55 8.25 8.28 2yyeA1 ILE 107 HA 0.15 0.05 0.37 -0.75 4.18 4.00 2yyeA1 ILE 107 HB 0.10 0.06 0.02 -0.04 1.89 2.02 2yyeA1 ILE 107 HG12 0.06 0.00 0.14 -0.04 1.49 1.65 2yyeA1 ILE 107 HG13 0.07 -0.06 0.00 -0.04 1.21 1.18 2yyeA1 ILE 107 HG23 0.06 0.03 0.09 -0.04 0.93 1.07 2yyeA1 ILE 107 HD13 0.04 0.04 0.00 -0.04 0.88 0.93 2yyeA1 GLU 108 H 0.08 0.12 -0.28 -0.55 8.60 7.98 2yyeA1 GLU 108 HA 0.06 0.10 0.37 -0.75 4.29 4.06 2yyeA1 GLU 108 HB2 0.05 -0.01 0.02 -0.04 2.09 2.11 2yyeA1 GLU 108 HB3 0.04 0.06 0.02 -0.04 1.99 2.07 2yyeA1 GLU 108 HG2 0.04 0.07 0.02 -0.04 2.34 2.43 2yyeA1 GLU 108 HG3 0.05 -0.11 0.05 -0.04 2.34 2.29 2yyeA1 ILE 109 H 0.09 0.25 -0.10 -0.55 8.25 7.94 2yyeA1 ILE 109 HA 0.05 0.06 0.48 -0.75 4.18 4.01 2yyeA1 ILE 109 HB 0.12 0.01 0.18 -0.04 1.89 2.16 2yyeA1 ILE 109 HG12 0.08 -0.03 0.07 -0.04 1.49 1.56 2yyeA1 ILE 109 HG13 0.08 0.07 0.07 -0.04 1.21 1.38 2yyeA1 ILE 109 HG23 0.10 0.01 -0.05 -0.04 0.93 0.95 2yyeA1 ILE 109 HD13 0.05 0.01 0.02 -0.04 0.88 0.92 2yyeA1 PHE 110 H 0.13 0.38 -0.08 -0.55 8.34 8.21 2yyeA1 PHE 110 HA -0.30 0.03 0.37 -0.75 4.62 3.96 2yyeA1 PHE 110 HB2 -0.98 -0.03 -0.01 -0.04 3.15 2.09 2yyeA1 PHE 110 HB3 -0.25 0.08 0.11 -0.04 3.06 2.96 2yyeA1 PHE 110 HD2 -0.68 0.03 -0.12 -0.04 7.28 6.47 2yyeA1 PHE 110 HE2 -0.08 0.02 -0.09 -0.04 7.38 7.19 2yyeA1 PHE 110 HZ -0.01 0.03 -0.09 -0.04 7.32 7.20 2yyeA1 ARG 111 H 0.09 0.69 -0.16 -0.55 8.46 8.53 2yyeA1 ARG 111 HA -0.22 0.02 0.42 -0.75 4.34 3.81 2yyeA1 ARG 111 HB2 0.03 0.10 0.11 -0.04 1.90 2.09 2yyeA1 ARG 111 HB3 -0.00 -0.03 0.04 -0.04 1.80 1.77 2yyeA1 ARG 111 HG2 0.16 -0.04 -0.00 -0.04 1.67 1.74 2yyeA1 ARG 111 HG3 0.17 0.27 0.02 -0.04 1.67 2.09 2yyeA1 ARG 111 HD2 0.09 -0.03 -0.06 -0.04 3.22 3.18 2yyeA1 ARG 111 HD3 0.06 -0.02 -0.07 -0.04 3.22 3.14 2yyeA1 GLU 112 H -0.05 0.39 -0.35 -0.55 8.60 8.04 2yyeA1 GLU 112 HA 0.00 0.06 0.50 -0.75 4.29 4.10 2yyeA1 GLU 112 HB2 0.01 0.18 0.20 -0.04 2.09 2.44 2yyeA1 GLU 112 HB3 0.07 -0.20 -0.06 -0.04 1.99 1.75 2yyeA1 GLU 112 HG2 0.02 0.15 0.06 -0.04 2.34 2.53 2yyeA1 GLU 112 HG3 0.04 -0.05 0.05 -0.04 2.34 2.34 2yyeA1 VAL 113 H -0.23 0.44 -0.13 -0.55 8.24 7.77 2yyeA1 VAL 113 HA -0.34 0.18 0.46 -0.75 4.13 3.68 2yyeA1 VAL 113 HB -0.64 0.11 0.13 -0.04 2.12 1.69 2yyeA1 VAL 113 HG13 -1.30 -0.01 -0.10 -0.04 0.97 -0.48 2yyeA1 VAL 113 HG23 0.04 0.06 0.02 -0.04 0.95 1.03 2yyeA1 ILE 114 H -0.60 0.52 -0.13 -0.55 8.25 7.49 2yyeA1 ILE 114 HA -0.54 0.03 0.35 -0.75 4.18 3.28 2yyeA1 ILE 114 HB -0.38 0.10 0.11 -0.04 1.89 1.68 2yyeA1 ILE 114 HG12 -1.23 0.18 0.06 -0.04 1.49 0.46 2yyeA1 ILE 114 HG13 -0.80 -0.02 -0.04 -0.04 1.21 0.31 2yyeA1 ILE 114 HG23 -0.16 -0.01 -0.11 -0.04 0.93 0.61 2yyeA1 ILE 114 HD13 -0.35 -0.01 -0.06 -0.04 0.88 0.41 2yyeA1 ARG 115 H -0.20 0.51 -0.19 -0.55 8.46 8.02 2yyeA1 ARG 115 HA -0.07 0.02 0.40 -0.75 4.34 3.93 2yyeA1 ARG 115 HB2 -0.02 0.13 0.16 -0.04 1.90 2.13 2yyeA1 ARG 115 HB3 0.11 0.03 0.13 -0.04 1.80 2.03 2yyeA1 ARG 115 HG2 0.25 -0.02 -0.10 -0.04 1.67 1.76 2yyeA1 ARG 115 HG3 0.05 -0.01 0.05 -0.04 1.67 1.72 2yyeA1 ARG 115 HD2 0.04 0.00 -0.01 -0.04 3.22 3.22 2yyeA1 ARG 115 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 2yyeA1 GLY 116 H -0.36 0.50 -0.17 -0.55 8.43 7.84 2yyeA1 GLY 116 HA2 -1.40 0.00 0.48 -0.51 4.01 2.59 2yyeA1 GLY 116 HA3 -0.91 0.21 0.42 -0.51 4.01 3.22 2yyeA1 ALA 117 H -0.40 0.51 -0.19 -0.55 8.40 7.78 2yyeA1 ALA 117 HA -0.14 0.09 0.25 -0.75 4.34 3.79 2yyeA1 ALA 117 HB3 -0.14 0.02 0.07 -0.04 1.41 1.32 2yyeA1 LEU 118 H -0.14 0.68 -0.06 -0.55 8.37 8.30 2yyeA1 LEU 118 HA -0.04 0.01 0.39 -0.75 4.35 3.96 2yyeA1 LEU 118 HB2 -0.06 0.08 0.15 -0.04 1.64 1.77 2yyeA1 LEU 118 HB3 -0.03 -0.02 -0.00 -0.04 1.64 1.55 2yyeA1 LEU 118 HG -0.08 0.11 0.03 -0.04 1.64 1.66 2yyeA1 LEU 118 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 2yyeA1 LEU 118 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 2yyeA1 ASP 119 H -0.09 0.56 -0.17 -0.55 8.40 8.15 2yyeA1 ASP 119 HA 0.01 0.02 0.47 -0.75 4.63 4.38 2yyeA1 ASP 119 HB2 -0.02 0.09 0.16 -0.04 2.71 2.90 2yyeA1 ASP 119 HB3 0.08 -0.04 0.05 -0.04 2.70 2.74 2yyeA1 LYS 120 H -0.09 0.46 -0.18 -0.55 8.42 8.06 2yyeA1 LYS 120 HA -0.00 0.04 0.54 -0.75 4.32 4.14 2yyeA1 LYS 120 HB2 -0.06 -0.03 0.18 -0.04 1.87 1.92 2yyeA1 LYS 120 HB3 -0.05 0.07 0.18 -0.04 1.79 1.96 2yyeA1 LYS 120 HG2 0.00 0.13 0.08 -0.04 1.46 1.63 2yyeA1 LYS 120 HG3 0.02 -0.05 -0.14 -0.04 1.46 1.24 2yyeA1 LYS 120 HD2 0.04 0.08 0.07 -0.04 1.69 1.83 2yyeA1 LYS 120 HD3 0.02 -0.09 0.13 -0.04 1.68 1.70 2yyeA1 LYS 120 HE2 -0.00 -0.09 0.03 -0.04 2.99 2.89 2yyeA1 LYS 120 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 2yyeA1 LEU 121 H -0.02 0.57 -0.07 -0.55 8.37 8.31 2yyeA1 LEU 121 HA 0.01 0.00 0.37 -0.75 4.35 3.98 2yyeA1 LEU 121 HB2 -0.01 0.05 0.15 -0.04 1.64 1.78 2yyeA1 LEU 121 HB3 -0.00 0.24 -0.01 -0.04 1.64 1.82 2yyeA1 LEU 121 HG -0.01 0.08 -0.03 -0.04 1.64 1.65 2yyeA1 LEU 121 HD13 -0.01 -0.04 -0.17 -0.04 0.93 0.67 2yyeA1 LEU 121 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.66 2yyeA1 ARG 122 H -0.00 0.56 -0.19 -0.55 8.46 8.27 2yyeA1 ARG 122 HA 0.01 0.02 0.41 -0.75 4.34 4.03 2yyeA1 ARG 122 HB2 0.01 -0.02 0.12 -0.04 1.90 1.97 2yyeA1 ARG 122 HB3 0.01 0.14 0.20 -0.04 1.80 2.11 2yyeA1 ARG 122 HG2 0.01 0.03 -0.22 -0.04 1.67 1.45 2yyeA1 ARG 122 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 2yyeA1 ARG 122 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2yyeA1 ARG 122 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.15 2yyeA1 GLU 123 H 0.02 0.41 -0.20 -0.55 8.60 8.28 2yyeA1 GLU 123 HA 0.02 0.01 0.44 -0.75 4.29 4.00 2yyeA1 GLU 123 HB2 0.02 -0.02 0.17 -0.04 2.09 2.23 2yyeA1 GLU 123 HB3 0.03 0.15 0.21 -0.04 1.99 2.33 2yyeA1 GLU 123 HG2 0.02 0.01 -0.11 -0.04 2.34 2.22 2yyeA1 GLU 123 HG3 0.02 -0.04 0.09 -0.04 2.34 2.36 2yyeA1 ALA 124 H 0.03 0.41 -0.25 -0.55 8.40 8.05 2yyeA1 ALA 124 HA 0.08 0.06 0.59 -0.75 4.34 4.31 2yyeA1 ALA 124 HB3 0.09 -0.04 0.08 -0.04 1.41 1.50 2yyeA1 LYS 125 H 0.03 0.31 -0.70 -0.55 8.42 7.50 2yyeA1 LYS 125 HA 0.02 -0.01 0.29 -0.75 4.32 3.86 2yyeA1 LYS 125 HB2 0.02 0.08 -0.18 -0.04 1.87 1.76 2yyeA1 LYS 125 HB3 0.01 -0.08 0.22 -0.04 1.79 1.91 2yyeA1 LYS 125 HG2 0.01 -0.06 0.07 -0.04 1.46 1.44 2yyeA1 LYS 125 HG3 0.02 0.14 -0.03 -0.04 1.46 1.54 2yyeA1 LYS 125 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2yyeA1 LYS 125 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2yyeA1 LYS 125 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2yyeA1 LYS 125 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 2yyeA1 THR 126 H 0.02 0.54 -0.17 -0.55 8.28 8.11 2yyeA1 THR 126 HA 0.01 0.30 0.61 -0.75 4.39 4.55 2yyeA1 THR 126 HB 0.00 -0.10 -0.11 -0.04 4.32 4.07 2yyeA1 THR 126 HG23 -0.01 -0.05 -0.50 -0.04 1.22 0.62 2yyeA1 VAL 127 H 0.02 0.61 0.21 -0.55 8.24 8.52 2yyeA1 VAL 127 HA 0.01 0.09 0.68 -0.75 4.13 4.15 2yyeA1 VAL 127 HB 0.02 -0.03 0.21 -0.04 2.12 2.28 2yyeA1 VAL 127 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 2yyeA1 VAL 127 HG23 0.02 0.05 0.01 -0.04 0.95 0.98 2yyeA1 LEU 128 H 0.00 0.18 0.15 -0.55 8.37 8.16 2yyeA1 LEU 128 HA -0.00 0.08 0.60 -0.75 4.35 4.27 2yyeA1 LEU 128 HB2 -0.00 0.03 0.04 -0.04 1.64 1.66 2yyeA1 LEU 128 HB3 0.00 -0.00 0.15 -0.04 1.64 1.74 2yyeA1 LEU 128 HG 0.01 -0.09 -0.12 -0.04 1.64 1.40 2yyeA1 LEU 128 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.75 2yyeA1 LEU 128 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2yyeA1 LEU 129 H -0.00 0.80 0.46 -0.55 8.37 9.09 2yyeA1 LEU 129 HA 0.01 0.19 0.86 -0.75 4.35 4.65 2yyeA1 LEU 129 HB2 -0.01 0.05 0.09 -0.04 1.64 1.73 2yyeA1 LEU 129 HB3 -0.00 -0.04 0.13 -0.04 1.64 1.68 2yyeA1 LEU 129 HG 0.01 0.10 -0.06 -0.04 1.64 1.65 2yyeA1 LEU 129 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2yyeA1 LEU 129 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 2yyeA1 GLY 130 H 0.01 0.20 0.18 -0.55 8.43 8.26 2yyeA1 GLY 130 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 2yyeA1 GLY 130 HA3 0.01 0.16 0.70 -0.51 4.01 4.37 2yyeA1 GLY 131 H 0.04 0.36 0.26 -0.55 8.43 8.54 2yyeA1 GLY 131 HA2 0.02 0.01 0.39 -0.51 4.01 3.92 2yyeA1 GLY 131 HA3 0.04 0.13 0.70 -0.51 4.01 4.37 2yyeA1 HIS 132 H 0.10 0.63 0.41 -0.55 8.41 9.00 2yyeA1 HIS 132 HA 0.03 0.10 0.70 -0.75 4.63 4.71 2yyeA1 HIS 132 HB2 0.00 0.06 -0.09 -0.04 3.26 3.20 2yyeA1 HIS 132 HB3 0.00 -0.03 0.02 -0.04 3.20 3.15 2yyeA1 HIS 132 HD2 0.02 -0.04 -0.22 -0.04 6.97 6.68 2yyeA1 HIS 132 HE1 0.00 -0.01 0.02 -0.04 7.75 7.72 2yyeA1 THR 133 H -0.48 0.24 0.18 -0.55 8.28 7.66 2yyeA1 THR 133 HA 0.02 0.34 1.14 -0.75 4.39 5.14 2yyeA1 THR 133 HB -0.06 -0.02 0.10 -0.04 4.32 4.29 2yyeA1 THR 133 HG23 0.18 -0.01 -0.13 -0.04 1.22 1.22 2yyeA1 ILE 134 H 0.03 0.73 0.42 -0.55 8.25 8.88 2yyeA1 ILE 134 HA -0.10 0.15 1.01 -0.75 4.18 4.49 2yyeA1 ILE 134 HB 0.06 0.00 -0.14 -0.04 1.89 1.77 2yyeA1 ILE 134 HG12 0.02 0.20 -0.15 -0.04 1.49 1.52 2yyeA1 ILE 134 HG13 0.02 -0.09 0.14 -0.04 1.21 1.23 2yyeA1 ILE 134 HG23 0.08 0.01 -0.11 -0.04 0.93 0.87 2yyeA1 ILE 134 HD13 0.08 -0.00 -0.03 -0.04 0.88 0.88 2yyeA1 ASP 135 H -0.06 0.13 0.16 -0.55 8.40 8.08 2yyeA1 ASP 135 HA -0.18 0.23 0.57 -0.75 4.63 4.50 2yyeA1 ASP 135 HB2 -0.10 0.00 0.16 -0.04 2.71 2.73 2yyeA1 ASP 135 HB3 -0.05 0.02 0.14 -0.04 2.70 2.77 2yyeA1 ASP 136 H -0.07 0.28 -0.26 -0.55 8.40 7.81 2yyeA1 ASP 136 HA 0.01 0.08 0.57 -0.75 4.63 4.54 2yyeA1 ASP 136 HB2 0.06 0.05 -0.43 -0.04 2.71 2.35 2yyeA1 ASP 136 HB3 0.10 0.00 -0.39 -0.04 2.70 2.37 2yyeA1 LYS 137 H 0.02 0.17 0.05 -0.55 8.42 8.10 2yyeA1 LYS 137 HA 0.01 -0.00 0.43 -0.75 4.32 4.01 2yyeA1 LYS 137 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 2yyeA1 LYS 137 HB3 0.01 0.10 -0.05 -0.04 1.79 1.81 2yyeA1 LYS 137 HG2 0.00 0.04 0.01 -0.04 1.46 1.48 2yyeA1 LYS 137 HG3 0.00 0.03 0.07 -0.04 1.46 1.52 2yyeA1 LYS 137 HD2 -0.01 -0.09 -0.06 -0.04 1.69 1.49 2yyeA1 LYS 137 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2yyeA1 LYS 137 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 2yyeA1 LYS 137 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2yyeA1 GLU 138 H 0.04 0.00 -0.14 -0.55 8.60 7.96 2yyeA1 GLU 138 HA 0.04 0.40 0.80 -0.75 4.29 4.77 2yyeA1 GLU 138 HB2 0.03 -0.03 0.08 -0.04 2.09 2.13 2yyeA1 GLU 138 HB3 0.05 -0.09 0.14 -0.04 1.99 2.04 2yyeA1 GLU 138 HG2 0.06 0.07 -0.19 -0.04 2.34 2.24 2yyeA1 GLU 138 HG3 0.02 0.14 0.13 -0.04 2.34 2.59 2yyeA1 PRO 139 HA 0.27 0.30 0.52 -0.51 4.44 5.02 2yyeA1 PRO 139 HB2 0.34 -0.04 0.03 -0.04 2.28 2.57 2yyeA1 PRO 139 HB3 0.27 -0.10 0.16 -0.04 2.02 2.31 2yyeA1 PRO 139 HG2 -0.10 -0.01 0.10 -0.04 2.03 1.98 2yyeA1 PRO 139 HG3 0.01 -0.01 0.11 -0.04 2.03 2.11 2yyeA1 PRO 139 HD2 0.01 0.27 0.27 -0.04 3.68 4.18 2yyeA1 PRO 139 HD3 0.06 0.29 0.27 -0.04 3.65 4.23 2yyeA1 LYS 140 H 0.39 0.60 0.44 -0.55 8.42 9.30 2yyeA1 LYS 140 HA 0.62 0.23 0.74 -0.75 4.32 5.15 2yyeA1 LYS 140 HB2 0.19 -0.10 -0.04 -0.04 1.87 1.88 2yyeA1 LYS 140 HB3 0.20 -0.02 -0.14 -0.04 1.79 1.79 2yyeA1 LYS 140 HG2 0.17 -0.01 -0.23 -0.04 1.46 1.35 2yyeA1 LYS 140 HG3 0.17 0.16 -0.65 -0.04 1.46 1.09 2yyeA1 LYS 140 HD2 0.10 -0.06 -0.14 -0.04 1.69 1.56 2yyeA1 LYS 140 HD3 0.10 -0.02 -0.18 -0.04 1.68 1.54 2yyeA1 LYS 140 HE2 0.07 -0.03 -0.07 -0.04 2.99 2.91 2yyeA1 LYS 140 HE3 0.08 -0.03 -0.10 -0.04 2.99 2.90 2yyeA1 PHE 141 H 0.34 0.69 0.36 -0.55 8.34 9.17 2yyeA1 PHE 141 HA -0.10 0.31 0.96 -0.75 4.62 5.04 2yyeA1 PHE 141 HB2 -0.80 -0.03 -0.14 -0.04 3.15 2.14 2yyeA1 PHE 141 HB3 -1.22 -0.02 -0.00 -0.04 3.06 1.78 2yyeA1 PHE 141 HD2 -0.39 -0.02 -0.06 -0.04 7.28 6.76 2yyeA1 PHE 141 HE2 -0.25 -0.01 -0.08 -0.04 7.38 7.00 2yyeA1 PHE 141 HZ -0.22 -0.02 -0.05 -0.04 7.32 7.00 2yyeA1 GLY 142 H -1.11 0.47 0.41 -0.55 8.43 7.65 2yyeA1 GLY 142 HA2 -0.34 0.09 0.55 -0.51 4.01 3.80 2yyeA1 GLY 142 HA3 -0.23 0.13 0.69 -0.51 4.01 4.09 2yyeA1 LEU 143 H -0.17 0.51 0.39 -0.55 8.37 8.55 2yyeA1 LEU 143 HA -0.21 0.20 1.12 -0.75 4.35 4.71 2yyeA1 LEU 143 HB2 -0.10 -0.04 -0.04 -0.04 1.64 1.42 2yyeA1 LEU 143 HB3 -0.10 0.12 0.09 -0.04 1.64 1.71 2yyeA1 LEU 143 HG -0.24 -0.14 -0.47 -0.04 1.64 0.74 2yyeA1 LEU 143 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.78 2yyeA1 LEU 143 HD23 -0.15 0.00 -0.09 -0.04 0.89 0.61 2yyeA1 SER 144 H -0.08 0.44 0.39 -0.55 8.46 8.67 2yyeA1 SER 144 HA -0.03 0.20 1.04 -0.75 4.49 4.95 2yyeA1 SER 144 HB2 -0.01 0.06 0.06 -0.04 3.95 4.02 2yyeA1 SER 144 HB3 -0.04 -0.05 0.06 -0.04 3.93 3.86 2yyeA1 VAL 145 H 0.00 0.77 0.40 -0.55 8.24 8.87 2yyeA1 VAL 145 HA -0.01 0.21 1.18 -0.75 4.13 4.76 2yyeA1 VAL 145 HB -0.05 -0.03 -0.03 -0.04 2.12 1.98 2yyeA1 VAL 145 HG13 -0.06 0.02 -0.13 -0.04 0.97 0.75 2yyeA1 VAL 145 HG23 -0.05 -0.01 -0.41 -0.04 0.95 0.44 2yyeA1 ALA 146 H 0.01 0.65 0.40 -0.55 8.40 8.92 2yyeA1 ALA 146 HA -0.14 0.33 1.12 -0.75 4.34 4.89 2yyeA1 ALA 146 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 2yyeA1 GLY 147 H -0.09 0.66 0.39 -0.55 8.43 8.85 2yyeA1 GLY 147 HA2 -0.02 0.12 0.99 -0.51 4.01 4.60 2yyeA1 GLY 147 HA3 -0.08 0.01 0.20 -0.51 4.01 3.63 2yyeA1 ILE 148 H -0.16 0.69 0.34 -0.55 8.25 8.57 2yyeA1 ILE 148 HA -0.34 0.29 1.07 -0.75 4.18 4.44 2yyeA1 ILE 148 HB -0.33 0.04 0.07 -0.04 1.89 1.63 2yyeA1 ILE 148 HG12 -1.53 0.01 -0.12 -0.04 1.49 -0.20 2yyeA1 ILE 148 HG13 -1.09 -0.06 -0.50 -0.04 1.21 -0.48 2yyeA1 ILE 148 HG23 -0.32 -0.02 -0.23 -0.04 0.93 0.31 2yyeA1 ILE 148 HD13 -0.81 -0.00 -0.08 -0.04 0.88 -0.05 2yyeA1 CYS 149 H -0.15 0.60 0.20 -0.55 8.50 8.61 2yyeA1 CYS 149 HA -0.04 0.26 0.85 -0.75 4.58 4.90 2yyeA1 CYS 149 HB2 0.02 -0.13 0.01 -0.04 2.97 2.82 2yyeA1 CYS 149 HB3 0.05 0.33 -0.18 -0.04 2.97 3.13 2yyeA1 PRO 150 HA -0.08 -0.08 0.48 -0.51 4.44 4.25 2yyeA1 PRO 150 HB2 -0.04 0.01 0.01 -0.04 2.28 2.22 2yyeA1 PRO 150 HB3 -0.06 0.00 0.10 -0.04 2.02 2.02 2yyeA1 PRO 150 HG2 -0.03 0.06 0.12 -0.04 2.03 2.14 2yyeA1 PRO 150 HG3 -0.03 0.04 0.08 -0.04 2.03 2.07 2yyeA1 PRO 150 HD2 -0.03 0.32 0.34 -0.04 3.68 4.26 2yyeA1 PRO 150 HD3 -0.06 0.15 0.16 -0.04 3.65 3.85 2yyeA1 GLU 151 H -0.05 0.10 0.23 -0.55 8.60 8.32 2yyeA1 GLU 151 HA -0.03 -0.00 0.37 -0.75 4.29 3.87 2yyeA1 GLU 151 HB2 -0.03 0.24 -0.05 -0.04 2.09 2.21 2yyeA1 GLU 151 HB3 -0.03 -0.01 0.21 -0.04 1.99 2.12 2yyeA1 GLU 151 HG2 -0.03 -0.02 0.05 -0.04 2.34 2.30 2yyeA1 GLU 151 HG3 -0.03 -0.07 -0.17 -0.04 2.34 2.03 2yyeA1 GLY 152 H -0.02 0.23 -0.16 -0.55 8.43 7.92 2yyeA1 GLY 152 HA2 0.04 -0.02 0.25 -0.51 4.01 3.78 2yyeA1 GLY 152 HA3 0.02 -0.02 0.29 -0.51 4.01 3.80 2yyeA1 LYS 153 H 0.00 0.32 -0.47 -0.55 8.42 7.72 2yyeA1 LYS 153 HA -0.10 0.11 0.84 -0.75 4.32 4.41 2yyeA1 LYS 153 HB2 -0.05 0.01 -0.02 -0.04 1.87 1.77 2yyeA1 LYS 153 HB3 -0.03 0.04 0.06 -0.04 1.79 1.82 2yyeA1 LYS 153 HG2 -0.06 -0.03 -0.06 -0.04 1.46 1.26 2yyeA1 LYS 153 HG3 -0.07 0.02 -0.29 -0.04 1.46 1.08 2yyeA1 LYS 153 HD2 -0.18 -0.01 0.09 -0.04 1.69 1.56 2yyeA1 LYS 153 HD3 -0.09 -0.05 -0.00 -0.04 1.68 1.49 2yyeA1 LYS 153 HE2 -0.12 0.06 -0.12 -0.04 2.99 2.77 2yyeA1 LYS 153 HE3 -0.13 -0.04 0.00 -0.04 2.99 2.78 2yyeA1 TYR 154 H -0.38 0.22 0.15 -0.55 8.29 7.73 2yyeA1 TYR 154 HA -0.01 0.38 0.81 -0.75 4.56 4.99 2yyeA1 TYR 154 HB2 0.01 0.02 -0.05 -0.04 3.06 3.00 2yyeA1 TYR 154 HB3 -0.01 -0.03 -0.22 -0.04 2.98 2.68 2yyeA1 TYR 154 HD2 0.00 0.02 -0.28 -0.04 7.15 6.85 2yyeA1 TYR 154 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 2yyeA1 ILE 155 H 0.10 0.69 0.11 -0.55 8.25 8.60 2yyeA1 ILE 155 HA -0.01 0.13 0.89 -0.75 4.18 4.44 2yyeA1 ILE 155 HB 0.03 0.02 -0.10 -0.04 1.89 1.80 2yyeA1 ILE 155 HG12 -0.00 0.03 -0.28 -0.04 1.49 1.19 2yyeA1 ILE 155 HG13 -0.04 -0.04 -0.26 -0.04 1.21 0.84 2yyeA1 ILE 155 HG23 0.01 0.03 -0.34 -0.04 0.93 0.59 2yyeA1 ILE 155 HD13 -0.06 0.06 -0.28 -0.04 0.88 0.56 2yyeA1 THR 156 H 0.04 0.17 0.16 -0.55 8.28 8.11 2yyeA1 THR 156 HA 0.10 0.19 0.81 -0.75 4.39 4.74 2yyeA1 THR 156 HB 0.08 -0.10 0.21 -0.04 4.32 4.47 2yyeA1 THR 156 HG23 0.21 0.05 -0.06 -0.04 1.22 1.38 2yyeA1 GLN 157 H 0.05 0.14 0.21 -0.55 8.47 8.33 2yyeA1 GLN 157 HA 0.05 0.10 0.68 -0.75 4.36 4.44 2yyeA1 GLN 157 HB2 0.03 0.04 0.08 -0.04 2.15 2.26 2yyeA1 GLN 157 HB3 0.02 0.02 -0.01 -0.04 2.02 2.02 2yyeA1 GLN 157 HG2 0.08 0.02 -0.02 -0.04 2.40 2.44 2yyeA1 GLN 157 HG3 0.07 -0.01 0.10 -0.04 2.39 2.51 2yyeA1 GLN 157 HE21 0.11 0.05 -0.04 -0.04 6.97 7.05 2yyeA1 GLN 157 HE22 0.09 -0.09 0.09 -0.04 7.69 7.75 2yyeA1 SER 158 H 0.03 -0.00 -0.21 -0.55 8.46 7.72 2yyeA1 SER 158 HA -0.02 0.31 0.84 -0.75 4.49 4.86 2yyeA1 SER 158 HB2 -0.02 0.31 0.20 -0.04 3.95 4.40 2yyeA1 SER 158 HB3 -0.01 -0.08 -0.03 -0.04 3.93 3.77 2yyeA1 GLY 159 H 0.01 0.14 -0.16 -0.55 8.43 7.87 2yyeA1 GLY 159 HA2 -0.01 0.25 0.88 -0.51 4.01 4.62 2yyeA1 GLY 159 HA3 -0.01 0.09 0.34 -0.51 4.01 3.93 2yyeA1 ALA 160 H 0.00 0.09 -0.32 -0.55 8.40 7.62 2yyeA1 ALA 160 HA 0.02 -0.03 0.30 -0.75 4.34 3.87 2yyeA1 ALA 160 HB3 0.02 0.00 -0.09 -0.04 1.41 1.30 2yyeA1 GLN 161 H 0.02 0.05 0.12 -0.55 8.47 8.11 2yyeA1 GLN 161 HA 0.00 0.26 0.84 -0.75 4.36 4.71 2yyeA1 GLN 161 HB2 0.01 -0.07 -0.02 -0.04 2.15 2.03 2yyeA1 GLN 161 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 2yyeA1 GLN 161 HG2 0.00 0.09 -0.11 -0.04 2.40 2.35 2yyeA1 GLN 161 HG3 0.00 -0.05 -0.02 -0.04 2.39 2.28 2yyeA1 GLN 161 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.82 2yyeA1 GLN 161 HE22 -0.00 0.28 -0.29 -0.04 7.69 7.63 2yyeA1 VAL 162 H 0.01 0.15 0.08 -0.55 8.24 7.93 2yyeA1 VAL 162 HA 0.02 0.04 0.22 -0.75 4.13 3.65 2yyeA1 VAL 162 HB 0.01 -0.00 0.01 -0.04 2.12 2.10 2yyeA1 VAL 162 HG13 0.02 -0.04 -0.12 -0.04 0.97 0.79 2yyeA1 VAL 162 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 2yyeA1 GLY 163 H 0.03 0.50 0.18 -0.55 8.43 8.59 2yyeA1 GLY 163 HA2 0.03 0.01 0.39 -0.51 4.01 3.94 2yyeA1 GLY 163 HA3 0.02 0.06 0.52 -0.51 4.01 4.10 2yyeA1 GLN 164 H 0.03 0.14 0.03 -0.55 8.47 8.13 2yyeA1 GLN 164 HA 0.03 0.14 1.00 -0.75 4.36 4.77 2yyeA1 GLN 164 HB2 0.03 0.02 0.07 -0.04 2.15 2.24 2yyeA1 GLN 164 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 2yyeA1 GLN 164 HG2 0.02 -0.03 -0.18 -0.04 2.40 2.17 2yyeA1 GLN 164 HG3 0.02 0.12 -0.30 -0.04 2.39 2.20 2yyeA1 GLN 164 HE21 0.03 0.10 -0.09 -0.04 6.97 6.96 2yyeA1 GLN 164 HE22 0.03 -0.08 -0.25 -0.04 7.69 7.34 2yyeA1 LEU 165 H 0.03 0.56 0.37 -0.55 8.37 8.78 2yyeA1 LEU 165 HA 0.03 0.20 0.91 -0.75 4.35 4.74 2yyeA1 LEU 165 HB2 0.01 -0.02 0.05 -0.04 1.64 1.64 2yyeA1 LEU 165 HB3 0.01 0.03 0.03 -0.04 1.64 1.67 2yyeA1 LEU 165 HG 0.02 -0.06 0.04 -0.04 1.64 1.60 2yyeA1 LEU 165 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 2yyeA1 LEU 165 HD23 0.02 0.01 -0.02 -0.04 0.89 0.85 2yyeA1 LEU 166 H 0.03 0.71 0.33 -0.55 8.37 8.90 2yyeA1 LEU 166 HA -0.03 0.27 0.77 -0.75 4.35 4.61 2yyeA1 LEU 166 HB2 0.05 -0.08 -0.05 -0.04 1.64 1.52 2yyeA1 LEU 166 HB3 0.03 -0.02 -0.13 -0.04 1.64 1.47 2yyeA1 LEU 166 HG 0.05 -0.01 -0.30 -0.04 1.64 1.33 2yyeA1 LEU 166 HD13 0.08 -0.00 -0.25 -0.04 0.93 0.71 2yyeA1 LEU 166 HD23 0.04 0.04 -0.21 -0.04 0.89 0.72 2yyeA1 ILE 167 H -0.30 0.86 0.39 -0.55 8.25 8.65 2yyeA1 ILE 167 HA -0.09 0.25 1.11 -0.75 4.18 4.69 2yyeA1 ILE 167 HB -1.67 -0.02 0.02 -0.04 1.89 0.19 2yyeA1 ILE 167 HG12 -0.25 0.08 -0.23 -0.04 1.49 1.05 2yyeA1 ILE 167 HG13 -0.24 0.01 -0.17 -0.04 1.21 0.77 2yyeA1 ILE 167 HG23 -0.14 -0.00 -0.17 -0.04 0.93 0.58 2yyeA1 ILE 167 HD13 -0.04 -0.01 -0.23 -0.04 0.88 0.56 2yyeA1 LEU 168 H 0.09 0.61 0.41 -0.55 8.37 8.94 2yyeA1 LEU 168 HA 0.05 0.37 1.09 -0.75 4.35 5.10 2yyeA1 LEU 168 HB2 0.06 -0.03 -0.09 -0.04 1.64 1.53 2yyeA1 LEU 168 HB3 0.15 0.01 0.11 -0.04 1.64 1.87 2yyeA1 LEU 168 HG 0.10 0.00 -0.11 -0.04 1.64 1.59 2yyeA1 LEU 168 HD13 0.07 0.01 -0.07 -0.04 0.93 0.90 2yyeA1 LEU 168 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 2yyeA1 THR 169 H 0.19 0.31 0.23 -0.55 8.28 8.46 2yyeA1 THR 169 HA 0.33 0.27 1.12 -0.75 4.39 5.36 2yyeA1 THR 169 HB 0.18 0.14 0.22 -0.04 4.32 4.81 2yyeA1 THR 169 HG23 0.29 0.05 -0.05 -0.04 1.22 1.46 2yyeA1 LYS 170 H 0.19 0.16 0.06 -0.55 8.42 8.28 2yyeA1 LYS 170 HA 0.30 0.19 0.69 -0.75 4.32 4.75 2yyeA1 LYS 170 HB2 0.10 -0.32 0.07 -0.04 1.87 1.68 2yyeA1 LYS 170 HB3 0.10 0.11 0.05 -0.04 1.79 2.01 2yyeA1 LYS 170 HG2 0.16 0.04 0.05 -0.04 1.46 1.66 2yyeA1 LYS 170 HG3 0.15 -0.13 -0.32 -0.04 1.46 1.11 2yyeA1 LYS 170 HD2 0.09 -0.19 -0.63 -0.04 1.69 0.92 2yyeA1 LYS 170 HD3 0.11 0.05 -0.07 -0.04 1.68 1.73 2yyeA1 LYS 170 HE2 0.09 -0.08 0.01 -0.04 2.99 2.96 2yyeA1 LYS 170 HE3 0.08 -0.22 -0.16 -0.04 2.99 2.65 2yyeA1 PRO 171 HA -0.57 0.19 0.39 -0.51 4.44 3.94 2yyeA1 PRO 171 HB2 -0.98 -0.04 -0.15 -0.04 2.28 1.07 2yyeA1 PRO 171 HB3 -0.79 -0.05 -0.33 -0.04 2.02 0.81 2yyeA1 PRO 171 HG2 -0.35 -0.01 -0.05 -0.04 2.03 1.57 2yyeA1 PRO 171 HG3 -0.74 0.06 -0.08 -0.04 2.03 1.23 2yyeA1 PRO 171 HD2 0.02 0.10 0.13 -0.04 3.68 3.89 2yyeA1 PRO 171 HD3 0.08 0.18 0.14 -0.04 3.65 4.01 2yyeA1 ILE 172 H -0.20 0.58 0.31 -0.55 8.25 8.39 2yyeA1 ILE 172 HA 0.04 0.15 0.83 -0.75 4.18 4.45 2yyeA1 ILE 172 HB 0.04 -0.09 0.16 -0.04 1.89 1.97 2yyeA1 ILE 172 HG12 -0.05 0.28 0.07 -0.04 1.49 1.75 2yyeA1 ILE 172 HG13 0.02 -0.08 -0.27 -0.04 1.21 0.84 2yyeA1 ILE 172 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.86 2yyeA1 ILE 172 HD13 0.00 0.02 -0.06 -0.04 0.88 0.80 2yyeA1 GLY 173 H 0.10 0.21 0.14 -0.55 8.43 8.33 2yyeA1 GLY 173 HA2 0.12 0.09 0.37 -0.51 4.01 4.08 2yyeA1 GLY 173 HA3 0.21 0.15 0.91 -0.51 4.01 4.77 2yyeA1 THR 174 H 0.17 0.19 -0.04 -0.55 8.28 8.06 2yyeA1 THR 174 HA 0.06 0.04 0.36 -0.75 4.39 4.10 2yyeA1 THR 174 HB 0.06 0.05 0.02 -0.04 4.32 4.40 2yyeA1 THR 174 HG23 0.15 0.07 -0.02 -0.04 1.22 1.37 2yyeA1 GLY 175 H 0.09 0.26 -0.07 -0.55 8.43 8.17 2yyeA1 GLY 175 HA2 0.06 0.07 0.37 -0.51 4.01 4.00 2yyeA1 GLY 175 HA3 0.08 0.19 0.32 -0.51 4.01 4.09 2yyeA1 ILE 176 H 0.10 0.16 -0.35 -0.55 8.25 7.60 2yyeA1 ILE 176 HA 0.11 0.07 0.41 -0.75 4.18 4.00 2yyeA1 ILE 176 HB 0.11 0.07 0.17 -0.04 1.89 2.20 2yyeA1 ILE 176 HG12 0.10 -0.11 0.08 -0.04 1.49 1.52 2yyeA1 ILE 176 HG13 0.11 0.05 0.09 -0.04 1.21 1.42 2yyeA1 ILE 176 HG23 0.11 0.11 0.04 -0.04 0.93 1.14 2yyeA1 ILE 176 HD13 0.15 0.03 0.02 -0.04 0.88 1.05 2yyeA1 LEU 177 H 0.06 0.32 -0.12 -0.55 8.37 8.09 2yyeA1 LEU 177 HA 0.02 0.04 0.36 -0.75 4.35 4.02 2yyeA1 LEU 177 HB2 -0.02 0.15 0.13 -0.04 1.64 1.85 2yyeA1 LEU 177 HB3 -0.05 -0.04 -0.02 -0.04 1.64 1.49 2yyeA1 LEU 177 HG 0.05 0.19 0.05 -0.04 1.64 1.89 2yyeA1 LEU 177 HD13 -0.29 -0.03 -0.03 -0.04 0.93 0.54 2yyeA1 LEU 177 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.70 2yyeA1 ILE 178 H 0.03 0.57 -0.17 -0.55 8.25 8.13 2yyeA1 ILE 178 HA -0.01 0.04 0.43 -0.75 4.18 3.90 2yyeA1 ILE 178 HB 0.03 0.10 0.11 -0.04 1.89 2.09 2yyeA1 ILE 178 HG12 0.01 0.18 0.07 -0.04 1.49 1.71 2yyeA1 ILE 178 HG13 0.01 0.01 0.03 -0.04 1.21 1.23 2yyeA1 ILE 178 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.81 2yyeA1 ILE 178 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.73 2yyeA1 LYS 179 H 0.03 0.49 -0.23 -0.55 8.42 8.17 2yyeA1 LYS 179 HA 0.00 -0.01 0.38 -0.75 4.32 3.94 2yyeA1 LYS 179 HB2 0.04 -0.02 -0.02 -0.04 1.87 1.83 2yyeA1 LYS 179 HB3 0.04 0.24 0.03 -0.04 1.79 2.07 2yyeA1 LYS 179 HG2 -0.00 -0.07 -0.36 -0.04 1.46 0.99 2yyeA1 LYS 179 HG3 -0.01 0.03 -0.33 -0.04 1.46 1.11 2yyeA1 LYS 179 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 2yyeA1 LYS 179 HD3 0.01 -0.11 -0.08 -0.04 1.68 1.46 2yyeA1 LYS 179 HE2 -0.06 0.23 -0.03 -0.04 2.99 3.10 2yyeA1 LYS 179 HE3 -0.06 0.05 -0.02 -0.04 2.99 2.92 2yyeA1 GLY 180 H 0.02 0.34 -0.42 -0.55 8.43 7.83 2yyeA1 GLY 180 HA2 -0.00 0.05 0.36 -0.51 4.01 3.91 2yyeA1 GLY 180 HA3 0.00 0.04 0.23 -0.51 4.01 3.77 2yyeA1 LEU 181 H -0.01 0.46 -0.19 -0.55 8.37 8.09 2yyeA1 LEU 181 HA -0.01 0.15 0.40 -0.75 4.35 4.13 2yyeA1 LEU 181 HB2 -0.02 0.17 0.08 -0.04 1.64 1.83 2yyeA1 LEU 181 HB3 -0.02 -0.10 -0.09 -0.04 1.64 1.38 2yyeA1 LEU 181 HG -0.02 0.14 -0.10 -0.04 1.64 1.62 2yyeA1 LEU 181 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.81 2yyeA1 LEU 181 HD23 -0.01 -0.01 -0.46 -0.04 0.89 0.36 2yyeA1 LYS 182 H -0.02 0.60 -0.16 -0.55 8.42 8.29 2yyeA1 LYS 182 HA -0.03 -0.04 0.34 -0.75 4.32 3.84 2yyeA1 LYS 182 HB2 -0.03 0.01 0.06 -0.04 1.87 1.87 2yyeA1 LYS 182 HB3 -0.02 0.08 0.13 -0.04 1.79 1.94 2yyeA1 LYS 182 HG2 -0.02 0.03 -0.23 -0.04 1.46 1.19 2yyeA1 LYS 182 HG3 -0.03 0.04 -0.08 -0.04 1.46 1.34 2yyeA1 LYS 182 HD2 -0.01 -0.11 0.02 -0.04 1.69 1.54 2yyeA1 LYS 182 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2yyeA1 LYS 182 HE2 -0.04 0.22 -0.04 -0.04 2.99 3.08 2yyeA1 LYS 182 HE3 -0.03 -0.00 -0.07 -0.04 2.99 2.85 2yyeA1 GLU 183 H -0.02 0.43 -0.27 -0.55 8.60 8.20 2yyeA1 GLU 183 HA -0.02 0.09 0.51 -0.75 4.29 4.12 2yyeA1 GLU 183 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 2yyeA1 GLU 183 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 2yyeA1 GLU 183 HG2 -0.02 0.32 0.10 -0.04 2.34 2.70 2yyeA1 GLU 183 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.23 2yyeA1 GLY 184 H -0.02 0.30 -0.75 -0.55 8.43 7.42 2yyeA1 GLY 184 HA2 -0.01 0.08 0.32 -0.51 4.01 3.88 2yyeA1 GLY 184 HA3 -0.01 0.06 0.41 -0.51 4.01 3.96 2yyeA1 ILE 185 H -0.01 0.29 -0.18 -0.55 8.25 7.80 2yyeA1 ILE 185 HA -0.01 0.11 0.56 -0.75 4.18 4.10 2yyeA1 ILE 185 HB -0.01 -0.01 0.03 -0.04 1.89 1.86 2yyeA1 ILE 185 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.33 2yyeA1 ILE 185 HG13 -0.01 -0.03 -0.02 -0.04 1.21 1.10 2yyeA1 ILE 185 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2yyeA1 ILE 185 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 2yyeA1 LEU 186 H -0.01 0.31 -0.11 -0.55 8.37 8.02 2yyeA1 LEU 186 HA -0.01 0.17 0.81 -0.75 4.35 4.58 2yyeA1 LEU 186 HB2 -0.01 -0.04 -0.36 -0.04 1.64 1.20 2yyeA1 LEU 186 HB3 -0.01 -0.00 -0.13 -0.04 1.64 1.46 2yyeA1 LEU 186 HG -0.00 -0.04 -0.07 -0.04 1.64 1.49 2yyeA1 LEU 186 HD13 0.00 0.05 -0.27 -0.04 0.93 0.67 2yyeA1 LEU 186 HD23 0.00 -0.03 -0.09 -0.04 0.89 0.74 2yyeA1 LYS 187 H -0.01 0.15 0.15 -0.55 8.42 8.16 2yyeA1 LYS 187 HA -0.01 0.23 0.73 -0.75 4.32 4.52 2yyeA1 LYS 187 HB2 -0.00 -0.09 0.11 -0.04 1.87 1.85 2yyeA1 LYS 187 HB3 -0.01 0.21 -0.02 -0.04 1.79 1.93 2yyeA1 LYS 187 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 2yyeA1 LYS 187 HG3 -0.00 -0.24 -0.06 -0.04 1.46 1.12 2yyeA1 LYS 187 HD2 -0.00 0.12 -0.05 -0.04 1.69 1.71 2yyeA1 LYS 187 HD3 -0.00 0.05 -0.03 -0.04 1.68 1.66 2yyeA1 LYS 187 HE2 -0.00 -0.12 -0.02 -0.04 2.99 2.81 2yyeA1 LYS 187 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2yyeA1 GLU 188 H -0.00 0.21 0.13 -0.55 8.60 8.39 2yyeA1 GLU 188 HA -0.01 0.09 0.34 -0.75 4.29 3.96 2yyeA1 GLU 188 HB2 0.00 0.02 0.14 -0.04 2.09 2.22 2yyeA1 GLU 188 HB3 0.01 0.07 -0.05 -0.04 1.99 1.98 2yyeA1 GLU 188 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 2yyeA1 GLU 188 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 2yyeA1 GLU 189 H -0.00 0.12 -0.19 -0.55 8.60 7.98 2yyeA1 GLU 189 HA 0.00 0.08 0.38 -0.75 4.29 3.99 2yyeA1 GLU 189 HB2 -0.00 0.00 -0.00 -0.04 2.09 2.05 2yyeA1 GLU 189 HB3 0.00 0.07 0.01 -0.04 1.99 2.03 2yyeA1 GLU 189 HG2 0.00 -0.11 0.05 -0.04 2.34 2.24 2yyeA1 GLU 189 HG3 0.00 0.08 0.01 -0.04 2.34 2.39 2yyeA1 ASP 190 H -0.01 0.23 -0.30 -0.55 8.40 7.78 2yyeA1 ASP 190 HA -0.00 0.10 0.48 -0.75 4.63 4.45 2yyeA1 ASP 190 HB2 -0.01 0.10 0.06 -0.04 2.71 2.81 2yyeA1 ASP 190 HB3 -0.00 0.00 0.09 -0.04 2.70 2.74 2yyeA1 ILE 191 H -0.02 0.45 -0.36 -0.55 8.25 7.77 2yyeA1 ILE 191 HA -0.07 0.17 0.95 -0.75 4.18 4.48 2yyeA1 ILE 191 HB -0.16 -0.11 0.17 -0.04 1.89 1.74 2yyeA1 ILE 191 HG12 -0.03 0.09 -0.01 -0.04 1.49 1.50 2yyeA1 ILE 191 HG13 -0.05 0.02 -0.09 -0.04 1.21 1.04 2yyeA1 ILE 191 HG23 -0.05 0.01 -0.19 -0.04 0.93 0.66 2yyeA1 ILE 191 HD13 -0.04 -0.00 -0.10 -0.04 0.88 0.69 2yyeA1 ASN 192 H -0.01 0.39 -0.20 -0.55 8.53 8.16 2yyeA1 ASN 192 HA -0.00 0.04 0.37 -0.75 4.76 4.42 2yyeA1 ASN 192 HB2 0.00 0.16 0.17 -0.04 2.88 3.18 2yyeA1 ASN 192 HB3 0.01 -0.00 0.05 -0.04 2.79 2.81 2yyeA1 ASN 192 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 2yyeA1 ASN 192 HD22 0.01 -0.02 0.03 -0.04 7.74 7.71 2yyeA1 GLU 193 H -0.00 0.11 -0.28 -0.55 8.60 7.88 2yyeA1 GLU 193 HA 0.06 0.14 0.45 -0.75 4.29 4.18 2yyeA1 GLU 193 HB2 0.07 0.03 0.07 -0.04 2.09 2.22 2yyeA1 GLU 193 HB3 0.08 -0.06 0.02 -0.04 1.99 1.99 2yyeA1 GLU 193 HG2 0.19 0.01 -0.02 -0.04 2.34 2.47 2yyeA1 GLU 193 HG3 0.27 0.02 -0.12 -0.04 2.34 2.46 2yyeA1 ALA 194 H -0.22 0.14 -0.16 -0.55 8.40 7.62 2yyeA1 ALA 194 HA -0.11 0.11 0.48 -0.75 4.34 4.07 2yyeA1 ALA 194 HB3 -0.68 0.01 0.06 -0.04 1.41 0.76 2yyeA1 ILE 195 H -0.06 0.55 -0.07 -0.55 8.25 8.12 2yyeA1 ILE 195 HA 0.01 0.02 0.32 -0.75 4.18 3.78 2yyeA1 ILE 195 HB 0.01 0.13 0.10 -0.04 1.89 2.10 2yyeA1 ILE 195 HG12 -0.03 0.20 -0.06 -0.04 1.49 1.55 2yyeA1 ILE 195 HG13 0.00 -0.06 -0.06 -0.04 1.21 1.04 2yyeA1 ILE 195 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 2yyeA1 ILE 195 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2yyeA1 GLU 196 H 0.03 0.47 -0.24 -0.55 8.60 8.31 2yyeA1 GLU 196 HA 0.05 0.01 0.43 -0.75 4.29 4.03 2yyeA1 GLU 196 HB2 0.06 0.08 0.18 -0.04 2.09 2.37 2yyeA1 GLU 196 HB3 0.06 0.01 -0.00 -0.04 1.99 2.02 2yyeA1 GLU 196 HG2 0.04 0.23 0.09 -0.04 2.34 2.66 2yyeA1 GLU 196 HG3 0.04 -0.04 0.01 -0.04 2.34 2.31 2yyeA1 ASN 197 H 0.09 0.39 -0.14 -0.55 8.53 8.33 2yyeA1 ASN 197 HA 0.10 0.05 0.51 -0.75 4.76 4.67 2yyeA1 ASN 197 HB2 0.20 -0.00 0.20 -0.04 2.88 3.24 2yyeA1 ASN 197 HB3 0.17 0.03 0.03 -0.04 2.79 2.97 2yyeA1 ASN 197 HD21 0.18 -0.05 0.04 -0.04 7.03 7.17 2yyeA1 ASN 197 HD22 0.14 0.07 0.10 -0.04 7.74 8.01 2yyeA1 MET 198 H 0.07 0.43 -0.20 -0.55 8.47 8.23 2yyeA1 MET 198 HA 0.08 0.28 0.48 -0.75 4.52 4.60 2yyeA1 MET 198 HB2 0.05 -0.01 0.11 -0.04 2.15 2.27 2yyeA1 MET 198 HB3 0.07 -0.11 -0.06 -0.04 2.03 1.89 2yyeA1 MET 198 HG2 0.08 0.32 -0.01 -0.04 2.63 2.98 2yyeA1 MET 198 HG3 0.06 0.04 -0.02 -0.04 2.56 2.60 2yyeA1 MET 198 HE3 0.00 -0.01 -0.23 -0.04 2.10 1.83 2yyeA1 LEU 199 H 0.06 0.40 -0.21 -0.55 8.37 8.07 2yyeA1 LEU 199 HA 0.05 -0.02 0.39 -0.75 4.35 4.01 2yyeA1 LEU 199 HB2 0.05 0.12 0.14 -0.04 1.64 1.91 2yyeA1 LEU 199 HB3 0.05 -0.07 -0.00 -0.04 1.64 1.57 2yyeA1 LEU 199 HG 0.06 0.06 0.01 -0.04 1.64 1.73 2yyeA1 LEU 199 HD13 0.07 -0.04 -0.08 -0.04 0.93 0.83 2yyeA1 LEU 199 HD23 0.04 -0.03 -0.08 -0.04 0.89 0.78 2yyeA1 ALA 200 H 0.06 0.29 -0.35 -0.55 8.40 7.85 2yyeA1 ALA 200 HA 0.03 -0.08 0.48 -0.75 4.34 4.02 2yyeA1 ALA 200 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 2yyeA1 LEU 201 H 0.01 0.06 0.23 -0.55 8.37 8.13 2yyeA1 LEU 201 HA 0.06 0.13 0.51 -0.75 4.35 4.30 2yyeA1 LEU 201 HB2 -0.06 -0.03 0.16 -0.04 1.64 1.68 2yyeA1 LEU 201 HB3 -0.07 -0.06 0.10 -0.04 1.64 1.57 2yyeA1 LEU 201 HG 0.04 0.06 0.13 -0.04 1.64 1.82 2yyeA1 LEU 201 HD13 0.07 0.02 -0.04 -0.04 0.93 0.93 2yyeA1 LEU 201 HD23 0.15 0.01 0.00 -0.04 0.89 1.02 2yyeA1 ASN 202 H -0.05 0.20 0.11 -0.55 8.53 8.24 2yyeA1 ASN 202 HA -0.11 0.16 0.67 -0.75 4.76 4.73 2yyeA1 ASN 202 HB2 0.17 0.04 0.09 -0.04 2.88 3.14 2yyeA1 ASN 202 HB3 0.00 -0.07 0.13 -0.04 2.79 2.82 2yyeA1 ASN 202 HD21 0.08 0.37 -0.01 -0.04 7.03 7.43 2yyeA1 ASN 202 HD22 0.13 -0.07 -0.04 -0.04 7.74 7.71 2yyeA1 ASP 203 H -0.65 0.13 -0.54 -0.55 8.40 6.79 2yyeA1 ASP 203 HA -0.75 0.14 0.48 -0.75 4.63 3.74 2yyeA1 ASP 203 HB2 -0.15 0.07 0.04 -0.04 2.71 2.63 2yyeA1 ASP 203 HB3 -0.50 0.03 0.07 -0.04 2.70 2.26 2yyeA1 LYS 204 H -0.17 0.21 -0.12 -0.55 8.42 7.79 2yyeA1 LYS 204 HA -0.07 0.10 0.44 -0.75 4.32 4.04 2yyeA1 LYS 204 HB2 -0.04 -0.02 0.04 -0.04 1.87 1.81 2yyeA1 LYS 204 HB3 -0.03 0.08 -0.11 -0.04 1.79 1.69 2yyeA1 LYS 204 HG2 -0.04 0.00 0.05 -0.04 1.46 1.43 2yyeA1 LYS 204 HG3 -0.07 -0.15 0.06 -0.04 1.46 1.26 2yyeA1 LYS 204 HD2 -0.02 -0.06 0.10 -0.04 1.69 1.67 2yyeA1 LYS 204 HD3 -0.02 0.56 0.15 -0.04 1.68 2.33 2yyeA1 LYS 204 HE2 -0.02 -0.12 0.06 -0.04 2.99 2.88 2yyeA1 LYS 204 HE3 -0.01 -0.03 0.10 -0.04 2.99 3.01 2yyeA1 ALA 205 H -0.07 0.11 -0.25 -0.55 8.40 7.65 2yyeA1 ALA 205 HA 0.03 0.07 0.38 -0.75 4.34 4.06 2yyeA1 ALA 205 HB3 0.06 0.03 0.05 -0.04 1.41 1.52 2yyeA1 ARG 206 H -0.11 0.47 -0.29 -0.55 8.46 7.98 2yyeA1 ARG 206 HA -0.06 0.02 0.36 -0.75 4.34 3.90 2yyeA1 ARG 206 HB2 0.04 -0.01 0.14 -0.04 1.90 2.03 2yyeA1 ARG 206 HB3 -0.05 0.17 0.18 -0.04 1.80 2.05 2yyeA1 ARG 206 HG2 -0.01 -0.08 -0.24 -0.04 1.67 1.30 2yyeA1 ARG 206 HG3 0.05 0.07 0.07 -0.04 1.67 1.83 2yyeA1 ARG 206 HD2 0.06 0.10 -0.27 -0.04 3.22 3.06 2yyeA1 ARG 206 HD3 0.23 0.13 -0.07 -0.04 3.22 3.47 2yyeA1 ASN 207 H -0.07 0.44 -0.24 -0.55 8.53 8.11 2yyeA1 ASN 207 HA -0.06 0.03 0.34 -0.75 4.76 4.32 2yyeA1 ASN 207 HB2 -0.05 0.15 0.13 -0.04 2.88 3.07 2yyeA1 ASN 207 HB3 -0.05 -0.06 -0.02 -0.04 2.79 2.62 2yyeA1 ASN 207 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.87 2yyeA1 ASN 207 HD22 -0.04 -0.01 0.00 -0.04 7.74 7.65 2yyeA1 LEU 208 H -0.07 0.51 -0.20 -0.55 8.37 8.07 2yyeA1 LEU 208 HA -0.06 -0.01 0.31 -0.75 4.35 3.83 2yyeA1 LEU 208 HB2 -0.01 0.05 0.01 -0.04 1.64 1.64 2yyeA1 LEU 208 HB3 -0.02 0.08 0.12 -0.04 1.64 1.79 2yyeA1 LEU 208 HG 0.05 -0.02 -0.36 -0.04 1.64 1.26 2yyeA1 LEU 208 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 2yyeA1 LEU 208 HD23 0.10 -0.01 -0.15 -0.04 0.89 0.79 2yyeA1 MET 209 H -0.24 0.80 -0.13 -0.55 8.47 8.35 2yyeA1 MET 209 HA -1.00 -0.07 0.28 -0.75 4.52 2.97 2yyeA1 MET 209 HB2 -0.70 -0.01 0.02 -0.04 2.15 1.42 2yyeA1 MET 209 HB3 -0.32 0.23 0.15 -0.04 2.03 2.04 2yyeA1 MET 209 HG2 -0.93 -0.10 -0.10 -0.04 2.63 1.45 2yyeA1 MET 209 HG3 -0.50 -0.06 -0.13 -0.04 2.56 1.83 2yyeA1 MET 209 HE3 -0.05 -0.00 -0.14 -0.04 2.10 1.87 2yyeA1 LEU 210 H -0.17 0.67 -0.16 -0.55 8.37 8.16 2yyeA1 LEU 210 HA -0.11 0.02 0.39 -0.75 4.35 3.89 2yyeA1 LEU 210 HB2 -0.08 0.07 0.11 -0.04 1.64 1.71 2yyeA1 LEU 210 HB3 -0.06 -0.05 -0.01 -0.04 1.64 1.47 2yyeA1 LEU 210 HG -0.08 0.14 0.03 -0.04 1.64 1.69 2yyeA1 LEU 210 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 2yyeA1 LEU 210 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 2yyeA1 SER 211 H -0.10 0.65 -0.16 -0.55 8.46 8.30 2yyeA1 SER 211 HA -0.05 -0.01 0.43 -0.75 4.49 4.10 2yyeA1 SER 211 HB2 -0.06 0.08 0.11 -0.04 3.95 4.04 2yyeA1 SER 211 HB3 -0.07 0.10 0.13 -0.04 3.93 4.05 2yyeA1 LEU 212 H -0.10 0.46 -0.40 -0.55 8.37 7.79 2yyeA1 LEU 212 HA -0.03 0.06 0.63 -0.75 4.35 4.25 2yyeA1 LEU 212 HB2 0.00 0.07 -0.00 -0.04 1.64 1.67 2yyeA1 LEU 212 HB3 0.03 -0.14 0.09 -0.04 1.64 1.57 2yyeA1 LEU 212 HG -0.05 0.36 -0.04 -0.04 1.64 1.86 2yyeA1 LEU 212 HD13 0.08 -0.05 -0.16 -0.04 0.93 0.76 2yyeA1 LEU 212 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.66 2yyeA1 ASP 213 H -0.06 0.46 -0.55 -0.55 8.40 7.70 2yyeA1 ASP 213 HA -0.05 0.11 0.31 -0.75 4.63 4.25 2yyeA1 ASP 213 HB2 -0.02 -0.01 -0.01 -0.04 2.71 2.63 2yyeA1 ASP 213 HB3 -0.03 -0.03 0.16 -0.04 2.70 2.76 2yyeA1 ALA 214 H -0.09 0.36 -0.16 -0.55 8.40 7.95 2yyeA1 ALA 214 HA 0.07 0.12 0.48 -0.75 4.34 4.26 2yyeA1 ALA 214 HB3 -0.07 -0.04 -0.02 -0.04 1.41 1.25 2yyeA1 THR 215 H 0.07 0.35 0.32 -0.55 8.28 8.46 2yyeA1 THR 215 HA -0.00 0.22 0.70 -0.75 4.39 4.55 2yyeA1 THR 215 HB 0.01 0.22 -0.16 -0.04 4.32 4.35 2yyeA1 THR 215 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 2yyeA1 ALA 216 H 0.08 0.14 0.16 -0.55 8.40 8.23 2yyeA1 ALA 216 HA 0.04 0.36 0.66 -0.75 4.34 4.65 2yyeA1 ALA 216 HB3 0.04 -0.05 -0.11 -0.04 1.41 1.26 2yyeA1 CYS 217 H 0.07 0.57 0.12 -0.55 8.50 8.71 2yyeA1 CYS 217 HA 0.18 0.18 0.80 -0.75 4.58 4.98 2yyeA1 CYS 217 HB2 0.06 -0.02 -0.31 -0.04 2.97 2.66 2yyeA1 CYS 217 HB3 0.06 0.17 -0.11 -0.04 2.97 3.04 2yyeA1 THR 218 H 0.14 0.60 0.38 -0.55 8.28 8.86 2yyeA1 THR 218 HA 0.08 0.10 0.49 -0.75 4.39 4.31 2yyeA1 THR 218 HB 0.11 0.07 -0.12 -0.04 4.32 4.33 2yyeA1 THR 218 HG23 0.13 0.04 -0.22 -0.04 1.22 1.13 2yyeA1 ASP 219 H 0.01 0.14 0.13 -0.55 8.40 8.13 2yyeA1 ASP 219 HA 0.04 0.23 1.00 -0.75 4.63 5.15 2yyeA1 ASP 219 HB2 0.01 0.15 -0.17 -0.04 2.71 2.66 2yyeA1 ASP 219 HB3 0.05 0.03 -0.15 -0.04 2.70 2.59 2yyeA1 VAL 220 H -0.01 0.65 0.02 -0.55 8.24 8.35 2yyeA1 VAL 220 HA -0.35 0.08 0.69 -0.75 4.13 3.80 2yyeA1 VAL 220 HB 0.03 -0.05 0.08 -0.04 2.12 2.14 2yyeA1 VAL 220 HG13 0.13 0.00 -0.27 -0.04 0.97 0.80 2yyeA1 VAL 220 HG23 0.07 0.04 -0.17 -0.04 0.95 0.85 2yyeA1 THR 221 H -0.94 0.13 0.02 -0.55 8.28 6.94 2yyeA1 THR 221 HA -0.01 0.27 0.83 -0.75 4.39 4.73 2yyeA1 THR 221 HB -0.03 -0.08 0.26 -0.04 4.32 4.43 2yyeA1 THR 221 HG23 -0.05 -0.01 -0.23 -0.04 1.22 0.89 2yyeA1 GLY 222 H -0.02 0.20 0.17 -0.55 8.43 8.23 2yyeA1 GLY 222 HA2 0.01 0.04 0.32 -0.51 4.01 3.86 2yyeA1 GLY 222 HA3 -0.20 0.07 0.35 -0.51 4.01 3.72 2yyeA1 PHE 223 H 0.27 0.07 -0.28 -0.55 8.34 7.85 2yyeA1 PHE 223 HA -0.01 0.22 0.82 -0.75 4.62 4.90 2yyeA1 PHE 223 HB2 -0.72 0.02 -0.03 -0.04 3.15 2.38 2yyeA1 PHE 223 HB3 -0.19 -0.02 0.15 -0.04 3.06 2.96 2yyeA1 PHE 223 HD2 -0.14 0.09 -0.13 -0.04 7.28 7.05 2yyeA1 PHE 223 HE2 -0.05 -0.01 -0.26 -0.04 7.38 7.02 2yyeA1 PHE 223 HZ -0.05 0.28 -0.11 -0.04 7.32 7.40 2yyeA1 GLY 224 H 0.24 0.28 -0.26 -0.55 8.43 8.14 2yyeA1 GLY 224 HA2 0.16 0.24 0.13 -0.51 4.01 4.03 2yyeA1 GLY 224 HA3 0.13 0.21 0.25 -0.51 4.01 4.10 2yyeA1 LEU 225 H 0.11 0.30 0.09 -0.55 8.37 8.33 2yyeA1 LEU 225 HA 0.17 0.02 0.36 -0.75 4.35 4.14 2yyeA1 LEU 225 HB2 0.07 -0.02 0.09 -0.04 1.64 1.74 2yyeA1 LEU 225 HB3 0.07 0.15 0.18 -0.04 1.64 2.00 2yyeA1 LEU 225 HG 0.08 -0.01 -0.32 -0.04 1.64 1.35 2yyeA1 LEU 225 HD13 0.08 -0.00 -0.06 -0.04 0.93 0.90 2yyeA1 LEU 225 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 2yyeA1 LEU 226 H 0.09 0.46 -0.06 -0.55 8.37 8.31 2yyeA1 LEU 226 HA 0.11 0.05 0.32 -0.75 4.35 4.08 2yyeA1 LEU 226 HB2 0.06 0.04 -0.04 -0.04 1.64 1.66 2yyeA1 LEU 226 HB3 0.05 0.02 -0.09 -0.04 1.64 1.58 2yyeA1 LEU 226 HG 0.03 0.06 -0.23 -0.04 1.64 1.45 2yyeA1 LEU 226 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.76 2yyeA1 LEU 226 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 2yyeA1 GLY 227 H 0.12 0.28 -0.23 -0.55 8.43 8.05 2yyeA1 GLY 227 HA2 0.19 0.03 0.40 -0.51 4.01 4.11 2yyeA1 GLY 227 HA3 0.07 0.17 0.28 -0.51 4.01 4.01 2yyeA1 HIS 228 H 0.15 0.58 -0.28 -0.55 8.41 8.32 2yyeA1 HIS 228 HA 0.18 0.03 0.43 -0.75 4.63 4.53 2yyeA1 HIS 228 HB2 0.13 0.08 0.00 -0.04 3.26 3.43 2yyeA1 HIS 228 HB3 0.12 0.05 -0.10 -0.04 3.20 3.22 2yyeA1 HIS 228 HD2 0.12 0.21 -0.18 -0.04 6.97 7.07 2yyeA1 HIS 228 HE1 0.01 0.07 -0.02 -0.04 7.75 7.76 2yyeA1 ALA 229 H 0.21 0.56 -0.26 -0.55 8.40 8.36 2yyeA1 ALA 229 HA 0.15 0.04 0.36 -0.75 4.34 4.13 2yyeA1 ALA 229 HB3 0.15 0.01 -0.02 -0.04 1.41 1.52 2yyeA1 TRP 230 H 0.34 0.49 -0.30 -0.55 7.97 7.96 2yyeA1 TRP 230 HA 0.02 0.01 0.34 -0.75 4.62 4.24 2yyeA1 TRP 230 HB2 0.07 0.04 0.08 -0.04 3.23 3.38 2yyeA1 TRP 230 HB3 0.07 0.14 0.12 -0.04 3.23 3.52 2yyeA1 TRP 230 HD1 0.12 -0.05 -0.08 -0.04 7.22 7.17 2yyeA1 TRP 230 HE1 -0.58 0.00 -0.05 -0.04 10.20 9.54 2yyeA1 TRP 230 HE3 -0.01 -0.03 -0.09 -0.04 7.59 7.41 2yyeA1 TRP 230 HZ2 -0.85 0.02 -0.03 -0.04 7.44 6.55 2yyeA1 TRP 230 HZ3 -0.04 0.01 -0.31 -0.04 7.13 6.75 2yyeA1 TRP 230 HH2 -0.17 0.21 -0.15 -0.04 7.19 7.04 2yyeA1 ASN 231 H 0.15 0.33 -0.33 -0.55 8.53 8.13 2yyeA1 ASN 231 HA -0.14 0.00 0.39 -0.75 4.76 4.26 2yyeA1 ASN 231 HB2 0.13 0.20 0.12 -0.04 2.88 3.29 2yyeA1 ASN 231 HB3 0.06 0.01 -0.03 -0.04 2.79 2.79 2yyeA1 ASN 231 HD21 0.18 -0.11 -0.04 -0.04 7.03 7.03 2yyeA1 ASN 231 HD22 0.26 0.00 0.00 -0.04 7.74 7.96 2yyeA1 ILE 232 H 0.03 0.30 -0.33 -0.55 8.25 7.71 2yyeA1 ILE 232 HA -0.02 0.20 0.49 -0.75 4.18 4.10 2yyeA1 ILE 232 HB 0.03 0.11 0.04 -0.04 1.89 2.04 2yyeA1 ILE 232 HG12 0.09 0.10 0.01 -0.04 1.49 1.64 2yyeA1 ILE 232 HG13 0.08 -0.06 -0.12 -0.04 1.21 1.07 2yyeA1 ILE 232 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 2yyeA1 ILE 232 HD13 0.07 -0.03 -0.15 -0.04 0.88 0.73 2yyeA1 CYS 233 H -0.10 0.39 -0.19 -0.55 8.50 8.05 2yyeA1 CYS 233 HA -0.15 -0.03 0.14 -0.75 4.58 3.79 2yyeA1 CYS 233 HB2 -0.47 0.02 0.15 -0.04 2.97 2.62 2yyeA1 CYS 233 HB3 -0.35 0.20 -0.07 -0.04 2.97 2.71 2yyeA1 LYS 234 H -1.02 0.88 0.03 -0.55 8.42 7.75 2yyeA1 LYS 234 HA -0.71 0.01 0.38 -0.75 4.32 3.25 2yyeA1 LYS 234 HB2 -1.58 -0.01 0.09 -0.04 1.87 0.33 2yyeA1 LYS 234 HB3 -0.54 0.03 0.10 -0.04 1.79 1.33 2yyeA1 LYS 234 HG2 -0.24 0.03 -0.14 -0.04 1.46 1.07 2yyeA1 LYS 234 HG3 -0.35 -0.02 0.04 -0.04 1.46 1.09 2yyeA1 LYS 234 HD2 -0.14 -0.05 -0.04 -0.04 1.69 1.43 2yyeA1 LYS 234 HD3 -0.11 -0.01 -0.05 -0.04 1.68 1.48 2yyeA1 LYS 234 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 2yyeA1 LYS 234 HE3 0.10 -0.07 -0.06 -0.04 2.99 2.92 2yyeA1 ASN 235 H -0.25 0.49 -0.30 -0.55 8.53 7.92 2yyeA1 ASN 235 HA -0.11 0.03 0.50 -0.75 4.76 4.43 2yyeA1 ASN 235 HB2 -0.07 0.27 -0.00 -0.04 2.88 3.03 2yyeA1 ASN 235 HB3 -0.04 -0.16 -0.10 -0.04 2.79 2.45 2yyeA1 ASN 235 HD21 -0.02 -0.08 0.05 -0.04 7.03 6.94 2yyeA1 ASN 235 HD22 -0.04 0.21 0.01 -0.04 7.74 7.88 2yyeA1 SER 236 H -0.14 0.45 -0.22 -0.55 8.46 7.99 2yyeA1 SER 236 HA -0.05 0.27 0.85 -0.75 4.49 4.81 2yyeA1 SER 236 HB2 -0.06 0.01 -0.04 -0.04 3.95 3.81 2yyeA1 SER 236 HB3 -0.03 0.15 -0.01 -0.04 3.93 4.01 2yyeA1 ASN 237 H -0.15 0.26 -0.28 -0.55 8.53 7.82 2yyeA1 ASN 237 HA -0.12 0.01 0.35 -0.75 4.76 4.25 2yyeA1 ASN 237 HB2 -0.04 0.14 -0.12 -0.04 2.88 2.82 2yyeA1 ASN 237 HB3 -0.04 -0.11 0.24 -0.04 2.79 2.84 2yyeA1 ASN 237 HD21 -0.03 -0.04 -0.00 -0.04 7.03 6.91 2yyeA1 ASN 237 HD22 -0.03 -0.04 -0.02 -0.04 7.74 7.61 2yyeA1 ILE 238 H -0.12 0.40 -0.02 -0.55 8.25 7.96 2yyeA1 ILE 238 HA -0.01 0.19 0.66 -0.75 4.18 4.27 2yyeA1 ILE 238 HB 0.01 -0.04 0.11 -0.04 1.89 1.93 2yyeA1 ILE 238 HG12 -0.05 0.04 -0.29 -0.04 1.49 1.14 2yyeA1 ILE 238 HG13 -0.02 -0.03 -0.33 -0.04 1.21 0.80 2yyeA1 ILE 238 HG23 -0.01 0.05 -0.32 -0.04 0.93 0.61 2yyeA1 ILE 238 HD13 0.00 -0.01 -0.38 -0.04 0.88 0.45 2yyeA1 GLY 239 H 0.04 0.62 0.26 -0.55 8.43 8.80 2yyeA1 GLY 239 HA2 0.16 0.14 0.93 -0.51 4.01 4.73 2yyeA1 GLY 239 HA3 0.12 0.27 0.49 -0.51 4.01 4.37 2yyeA1 ALA 240 H 0.15 0.60 0.41 -0.55 8.40 9.02 2yyeA1 ALA 240 HA 0.07 0.14 1.02 -0.75 4.34 4.82 2yyeA1 ALA 240 HB3 0.11 0.01 -0.13 -0.04 1.41 1.36 2yyeA1 ARG 241 H 0.06 0.81 0.35 -0.55 8.46 9.14 2yyeA1 ARG 241 HA -0.05 0.26 1.06 -0.75 4.34 4.85 2yyeA1 ARG 241 HB2 -0.01 -0.03 0.03 -0.04 1.90 1.85 2yyeA1 ARG 241 HB3 0.06 0.01 0.21 -0.04 1.80 2.04 2yyeA1 ARG 241 HG2 -0.34 -0.06 -0.22 -0.04 1.67 1.02 2yyeA1 ARG 241 HG3 -0.32 0.05 -0.03 -0.04 1.67 1.33 2yyeA1 ARG 241 HD2 0.15 -0.01 -0.04 -0.04 3.22 3.28 2yyeA1 ARG 241 HD3 -0.13 -0.03 -0.06 -0.04 3.22 2.95 2yyeA1 ILE 242 H -0.08 0.79 0.36 -0.55 8.25 8.77 2yyeA1 ILE 242 HA 0.12 0.27 1.05 -0.75 4.18 4.86 2yyeA1 ILE 242 HB 0.02 -0.05 0.01 -0.04 1.89 1.83 2yyeA1 ILE 242 HG12 0.08 0.05 -0.23 -0.04 1.49 1.35 2yyeA1 ILE 242 HG13 0.06 -0.07 -0.47 -0.04 1.21 0.69 2yyeA1 ILE 242 HG23 0.07 -0.00 -0.25 -0.04 0.93 0.71 2yyeA1 ILE 242 HD13 0.08 -0.01 -0.19 -0.04 0.88 0.72 2yyeA1 PHE 243 H 0.36 0.67 0.28 -0.55 8.34 9.08 2yyeA1 PHE 243 HA 0.05 0.14 0.92 -0.75 4.62 4.98 2yyeA1 PHE 243 HB2 0.03 0.09 0.17 -0.04 3.15 3.40 2yyeA1 PHE 243 HB3 0.04 -0.09 0.04 -0.04 3.06 3.01 2yyeA1 PHE 243 HD2 0.03 0.04 -0.00 -0.04 7.28 7.31 2yyeA1 PHE 243 HE2 0.03 0.01 -0.05 -0.04 7.38 7.32 2yyeA1 PHE 243 HZ 0.02 0.01 -0.06 -0.04 7.32 7.26 2yyeA1 PHE 244 H 0.19 0.69 0.14 -0.55 8.34 8.81 2yyeA1 PHE 244 HA 0.01 0.05 0.28 -0.75 4.62 4.22 2yyeA1 PHE 244 HB2 -0.09 -0.00 0.06 -0.04 3.15 3.07 2yyeA1 PHE 244 HB3 -0.03 -0.03 0.08 -0.04 3.06 3.04 2yyeA1 PHE 244 HD2 -0.07 0.00 -0.14 -0.04 7.28 7.03 2yyeA1 PHE 244 HE2 -0.09 0.02 -0.05 -0.04 7.38 7.22 2yyeA1 PHE 244 HZ -0.34 -0.01 -0.07 -0.04 7.32 6.86 2yyeA1 GLU 245 H 0.23 0.08 -0.23 -0.55 8.60 8.12 2yyeA1 GLU 245 HA 0.02 0.08 0.40 -0.75 4.29 4.03 2yyeA1 GLU 245 HB2 0.14 -0.03 0.00 -0.04 2.09 2.17 2yyeA1 GLU 245 HB3 0.07 0.05 0.01 -0.04 1.99 2.08 2yyeA1 GLU 245 HG2 0.23 -0.08 0.03 -0.04 2.34 2.48 2yyeA1 GLU 245 HG3 0.14 0.02 0.01 -0.04 2.34 2.47 2yyeA1 LYS 246 H 0.07 0.44 -0.36 -0.55 8.42 8.01 2yyeA1 LYS 246 HA -0.01 0.11 0.71 -0.75 4.32 4.38 2yyeA1 LYS 246 HB2 0.10 0.10 0.17 -0.04 1.87 2.19 2yyeA1 LYS 246 HB3 0.04 0.21 0.28 -0.04 1.79 2.28 2yyeA1 LYS 246 HG2 -0.04 0.00 0.01 -0.04 1.46 1.40 2yyeA1 LYS 246 HG3 -0.00 -0.15 -0.06 -0.04 1.46 1.20 2yyeA1 LYS 246 HD2 -0.08 -0.04 -0.07 -0.04 1.69 1.46 2yyeA1 LYS 246 HD3 -0.05 0.14 -0.06 -0.04 1.68 1.67 2yyeA1 LYS 246 HE2 -0.21 0.01 -0.03 -0.04 2.99 2.73 2yyeA1 LYS 246 HE3 -0.56 -0.06 -0.04 -0.04 2.99 2.29 2yyeA1 VAL 247 H -0.17 0.39 -0.25 -0.55 8.24 7.66 2yyeA1 VAL 247 HA -0.14 0.16 0.71 -0.75 4.13 4.11 2yyeA1 VAL 247 HB -0.27 0.06 0.09 -0.04 2.12 1.96 2yyeA1 VAL 247 HG13 -0.09 -0.02 -0.21 -0.04 0.97 0.61 2yyeA1 VAL 247 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.77 2yyeA1 PRO 248 HA -0.66 0.09 0.53 -0.51 4.44 3.89 2yyeA1 PRO 248 HB2 -1.47 -0.05 -0.08 -0.04 2.28 0.64 2yyeA1 PRO 248 HB3 -2.38 0.07 -0.00 -0.04 2.02 -0.33 2yyeA1 PRO 248 HG2 -0.68 -0.07 0.06 -0.04 2.03 1.31 2yyeA1 PRO 248 HG3 -1.30 0.08 -0.14 -0.04 2.03 0.64 2yyeA1 PRO 248 HD2 -0.27 0.03 0.19 -0.04 3.68 3.59 2yyeA1 PRO 248 HD3 -0.47 0.28 0.14 -0.04 3.65 3.57 2yyeA1 TYR 249 H -0.66 0.33 0.24 -0.55 8.29 7.65 2yyeA1 TYR 249 HA -0.44 0.16 0.61 -0.75 4.56 4.14 2yyeA1 TYR 249 HB2 -0.05 -0.06 0.02 -0.04 3.06 2.93 2yyeA1 TYR 249 HB3 -0.17 0.07 -0.22 -0.04 2.98 2.62 2yyeA1 TYR 249 HD2 -0.14 0.12 -0.42 -0.04 7.15 6.66 2yyeA1 TYR 249 HE2 -0.23 0.01 -0.08 -0.04 6.85 6.50 2yyeA1 TYR 250 H 0.06 0.28 0.18 -0.55 8.29 8.26 2yyeA1 TYR 250 HA 0.02 0.14 0.64 -0.75 4.56 4.60 2yyeA1 TYR 250 HB2 0.08 -0.08 0.14 -0.04 3.06 3.16 2yyeA1 TYR 250 HB3 0.05 -0.04 0.10 -0.04 2.98 3.05 2yyeA1 TYR 250 HD2 0.03 -0.02 -0.07 -0.04 7.15 7.06 2yyeA1 TYR 250 HE2 0.02 0.04 -0.25 -0.04 6.85 6.62 2yyeA1 GLN 251 H 0.12 0.23 0.23 -0.55 8.47 8.51 2yyeA1 GLN 251 HA 0.20 0.12 0.40 -0.75 4.36 4.33 2yyeA1 GLN 251 HB2 0.06 0.09 0.17 -0.04 2.15 2.43 2yyeA1 GLN 251 HB3 0.09 -0.04 0.15 -0.04 2.02 2.18 2yyeA1 GLN 251 HG2 0.05 0.05 0.00 -0.04 2.40 2.46 2yyeA1 GLN 251 HG3 0.07 -0.03 -0.21 -0.04 2.39 2.17 2yyeA1 GLN 251 HE21 0.06 0.04 -0.00 -0.04 6.97 7.03 2yyeA1 GLN 251 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 2yyeA1 LEU 252 H 0.15 0.09 -0.19 -0.55 8.37 7.87 2yyeA1 LEU 252 HA 0.07 0.10 0.39 -0.75 4.35 4.15 2yyeA1 LEU 252 HB2 0.07 0.01 0.10 -0.04 1.64 1.78 2yyeA1 LEU 252 HB3 0.07 -0.01 -0.04 -0.04 1.64 1.63 2yyeA1 LEU 252 HG 0.03 0.01 -0.06 -0.04 1.64 1.58 2yyeA1 LEU 252 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 2yyeA1 LEU 252 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2yyeA1 SER 253 H 0.22 0.25 -0.31 -0.55 8.46 8.07 2yyeA1 SER 253 HA 0.12 0.03 0.39 -0.75 4.49 4.28 2yyeA1 SER 253 HB2 0.22 0.18 0.12 -0.04 3.95 4.43 2yyeA1 SER 253 HB3 0.13 -0.03 0.10 -0.04 3.93 4.09 2yyeA1 GLU 254 H 0.20 0.36 -0.20 -0.55 8.60 8.41 2yyeA1 GLU 254 HA 0.12 0.04 0.50 -0.75 4.29 4.20 2yyeA1 GLU 254 HB2 0.32 -0.01 0.04 -0.04 2.09 2.40 2yyeA1 GLU 254 HB3 0.19 0.18 0.15 -0.04 1.99 2.47 2yyeA1 GLU 254 HG2 -0.29 0.00 -0.28 -0.04 2.34 1.74 2yyeA1 GLU 254 HG3 -0.28 -0.05 -0.01 -0.04 2.34 1.95 2yyeA1 ASN 255 H 0.05 0.40 -0.07 -0.55 8.53 8.37 2yyeA1 ASN 255 HA -0.08 0.05 0.40 -0.75 4.76 4.38 2yyeA1 ASN 255 HB2 0.02 0.04 0.11 -0.04 2.88 3.01 2yyeA1 ASN 255 HB3 -0.01 0.01 0.01 -0.04 2.79 2.76 2yyeA1 ASN 255 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.91 2yyeA1 ASN 255 HD22 0.02 -0.00 -0.04 -0.04 7.74 7.68 2yyeA1 LEU 256 H 0.04 0.49 -0.17 -0.55 8.37 8.19 2yyeA1 LEU 256 HA 0.01 0.08 0.49 -0.75 4.35 4.17 2yyeA1 LEU 256 HB2 0.07 0.01 0.13 -0.04 1.64 1.80 2yyeA1 LEU 256 HB3 0.05 0.09 0.00 -0.04 1.64 1.73 2yyeA1 LEU 256 HG 0.03 0.08 0.02 -0.04 1.64 1.73 2yyeA1 LEU 256 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.77 2yyeA1 LEU 256 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 2yyeA1 VAL 257 H 0.08 0.51 -0.10 -0.55 8.24 8.18 2yyeA1 VAL 257 HA 0.25 0.12 0.24 -0.75 4.13 3.99 2yyeA1 VAL 257 HB 0.16 0.09 0.16 -0.04 2.12 2.48 2yyeA1 VAL 257 HG13 0.26 0.01 0.03 -0.04 0.97 1.22 2yyeA1 VAL 257 HG23 0.16 -0.03 -0.04 -0.04 0.95 0.99 2yyeA1 LYS 258 H -0.05 0.47 -0.30 -0.55 8.42 7.98 2yyeA1 LYS 258 HA -0.07 -0.04 0.45 -0.75 4.32 3.91 2yyeA1 LYS 258 HB2 -0.22 0.18 0.10 -0.04 1.87 1.89 2yyeA1 LYS 258 HB3 -0.24 -0.03 0.04 -0.04 1.79 1.51 2yyeA1 LYS 258 HG2 -0.96 -0.11 0.04 -0.04 1.46 0.39 2yyeA1 LYS 258 HG3 -0.82 0.06 0.05 -0.04 1.46 0.70 2yyeA1 LYS 258 HD2 -0.53 0.04 -0.06 -0.04 1.69 1.10 2yyeA1 LYS 258 HD3 -0.50 -0.01 -0.00 -0.04 1.68 1.13 2yyeA1 LYS 258 HE2 -1.63 -0.06 -0.02 -0.04 2.99 1.24 2yyeA1 LYS 258 HE3 -2.40 -0.02 -0.04 -0.04 2.99 0.49 2yyeA1 LYS 259 H 0.00 0.35 -0.56 -0.55 8.42 7.66 2yyeA1 LYS 259 HA -0.02 0.12 0.73 -0.75 4.32 4.40 2yyeA1 LYS 259 HB2 -0.01 0.09 0.17 -0.04 1.87 2.08 2yyeA1 LYS 259 HB3 -0.02 -0.05 0.18 -0.04 1.79 1.87 2yyeA1 LYS 259 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.33 2yyeA1 LYS 259 HG3 -0.04 0.15 -0.01 -0.04 1.46 1.53 2yyeA1 LYS 259 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2yyeA1 LYS 259 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 2yyeA1 LYS 259 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2yyeA1 LYS 259 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2yyeA1 LYS 260 H 0.09 0.33 -0.65 -0.55 8.42 7.64 2yyeA1 LYS 260 HA 0.24 0.03 0.23 -0.75 4.32 4.06 2yyeA1 LYS 260 HB2 -0.03 0.17 -0.08 -0.04 1.87 1.89 2yyeA1 LYS 260 HB3 -0.05 -0.07 0.16 -0.04 1.79 1.79 2yyeA1 LYS 260 HG2 0.14 -0.03 -0.02 -0.04 1.46 1.50 2yyeA1 LYS 260 HG3 0.05 0.04 -0.25 -0.04 1.46 1.26 2yyeA1 LYS 260 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.62 2yyeA1 LYS 260 HD3 0.01 0.02 -0.07 -0.04 1.68 1.61 2yyeA1 LYS 260 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 2yyeA1 LYS 260 HE3 0.08 -0.04 -0.01 -0.04 2.99 2.99 2yyeA1 ILE 261 H 0.03 0.46 -0.36 -0.55 8.25 7.83 2yyeA1 ILE 261 HA -0.18 0.14 0.81 -0.75 4.18 4.20 2yyeA1 ILE 261 HB 0.01 0.01 0.06 -0.04 1.89 1.93 2yyeA1 ILE 261 HG12 -0.06 -0.00 -0.06 -0.04 1.49 1.33 2yyeA1 ILE 261 HG13 -0.04 0.26 -0.25 -0.04 1.21 1.13 2yyeA1 ILE 261 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.66 2yyeA1 ILE 261 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.79 2yyeA1 TYR 262 H -0.41 0.38 0.06 -0.55 8.29 7.77 2yyeA1 TYR 262 HA 0.03 0.06 0.38 -0.75 4.56 4.27 2yyeA1 TYR 262 HB2 0.04 -0.01 0.01 -0.04 3.06 3.06 2yyeA1 TYR 262 HB3 0.05 0.09 -0.11 -0.04 2.98 2.96 2yyeA1 TYR 262 HD2 0.04 0.08 -0.48 -0.04 7.15 6.75 2yyeA1 TYR 262 HE2 0.03 -0.01 -0.11 -0.04 6.85 6.73 2yyeA1 PRO 263 HA 0.08 0.08 0.52 -0.51 4.44 4.61 2yyeA1 PRO 263 HB2 0.09 0.03 -0.07 -0.04 2.28 2.29 2yyeA1 PRO 263 HB3 0.07 0.02 -0.10 -0.04 2.02 1.97 2yyeA1 PRO 263 HG2 0.12 -0.13 0.12 -0.04 2.03 2.10 2yyeA1 PRO 263 HG3 0.09 0.06 -0.02 -0.04 2.03 2.12 2yyeA1 PRO 263 HD2 0.21 0.07 0.09 -0.04 3.68 4.01 2yyeA1 PRO 263 HD3 0.12 0.23 -0.09 -0.04 3.65 3.87 2yyeA1 LYS 264 H 0.08 0.32 0.13 -0.55 8.42 8.40 2yyeA1 LYS 264 HA 0.18 0.02 0.37 -0.75 4.32 4.13 2yyeA1 LYS 264 HB2 0.07 -0.07 0.14 -0.04 1.87 1.98 2yyeA1 LYS 264 HB3 0.06 0.07 0.21 -0.04 1.79 2.09 2yyeA1 LYS 264 HG2 0.05 0.27 0.26 -0.04 1.46 2.00 2yyeA1 LYS 264 HG3 0.06 -0.15 -0.15 -0.04 1.46 1.18 2yyeA1 LYS 264 HD2 0.04 -0.11 0.04 -0.04 1.69 1.63 2yyeA1 LYS 264 HD3 0.03 0.13 0.17 -0.04 1.68 1.97 2yyeA1 LYS 264 HE2 0.04 -0.12 -0.01 -0.04 2.99 2.85 2yyeA1 LYS 264 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 2yyeA1 GLY 265 H 0.09 0.53 -0.27 -0.55 8.43 8.23 2yyeA1 GLY 265 HA2 0.08 0.04 0.37 -0.51 4.01 3.99 2yyeA1 GLY 265 HA3 0.09 -0.07 0.33 -0.51 4.01 3.85 2yyeA1 ALA 266 H 0.11 0.61 -0.18 -0.55 8.40 8.39 2yyeA1 ALA 266 HA 0.04 0.14 0.23 -0.75 4.34 4.01 2yyeA1 ALA 266 HB3 -0.03 0.02 0.02 -0.04 1.41 1.39 2yyeA1 ILE 267 H 0.06 0.31 -0.25 -0.55 8.25 7.81 2yyeA1 ILE 267 HA -0.04 0.03 0.38 -0.75 4.18 3.80 2yyeA1 ILE 267 HB 0.08 0.19 0.12 -0.04 1.89 2.23 2yyeA1 ILE 267 HG12 0.15 0.01 -0.01 -0.04 1.49 1.60 2yyeA1 ILE 267 HG13 0.21 0.04 -0.01 -0.04 1.21 1.41 2yyeA1 ILE 267 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 2yyeA1 ILE 267 HD13 -0.16 -0.01 -0.09 -0.04 0.88 0.57 2yyeA1 GLU 268 H 0.06 0.37 -0.12 -0.55 8.60 8.36 2yyeA1 GLU 268 HA 0.04 0.05 0.46 -0.75 4.29 4.09 2yyeA1 GLU 268 HB2 0.07 0.08 0.13 -0.04 2.09 2.33 2yyeA1 GLU 268 HB3 0.06 -0.04 0.03 -0.04 1.99 2.00 2yyeA1 GLU 268 HG2 0.05 -0.01 0.01 -0.04 2.34 2.35 2yyeA1 GLU 268 HG3 0.06 0.17 0.05 -0.04 2.34 2.59 2yyeA1 ASN 269 H 0.06 0.56 -0.19 -0.55 8.53 8.42 2yyeA1 ASN 269 HA 0.06 -0.05 0.39 -0.75 4.76 4.41 2yyeA1 ASN 269 HB2 0.07 0.14 0.13 -0.04 2.88 3.18 2yyeA1 ASN 269 HB3 0.09 -0.01 0.05 -0.04 2.79 2.88 2yyeA1 ASN 269 HD21 0.18 0.26 0.10 -0.04 7.03 7.53 2yyeA1 ASN 269 HD22 0.12 0.45 -0.15 -0.04 7.74 8.12 2yyeA1 LEU 270 H 0.01 0.47 -0.25 -0.55 8.37 8.05 2yyeA1 LEU 270 HA -0.02 -0.01 0.35 -0.75 4.35 3.91 2yyeA1 LEU 270 HB2 -0.05 0.17 0.14 -0.04 1.64 1.87 2yyeA1 LEU 270 HB3 -0.05 0.04 0.04 -0.04 1.64 1.63 2yyeA1 LEU 270 HG -0.08 0.12 -0.17 -0.04 1.64 1.47 2yyeA1 LEU 270 HD13 -0.09 -0.03 -0.14 -0.04 0.93 0.63 2yyeA1 LEU 270 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.67 2yyeA1 ASN 271 H -0.00 0.68 -0.06 -0.55 8.53 8.60 2yyeA1 ASN 271 HA -0.07 -0.01 0.36 -0.75 4.76 4.28 2yyeA1 ASN 271 HB2 0.02 0.08 0.16 -0.04 2.88 3.10 2yyeA1 ASN 271 HB3 -0.02 -0.04 0.02 -0.04 2.79 2.70 2yyeA1 ASN 271 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.89 2yyeA1 ASN 271 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.62 2yyeA1 PHE 272 H 0.12 0.47 -0.31 -0.55 8.34 8.06 2yyeA1 PHE 272 HA -0.11 0.05 0.48 -0.75 4.62 4.28 2yyeA1 PHE 272 HB2 -0.09 0.01 0.12 -0.04 3.15 3.16 2yyeA1 PHE 272 HB3 -0.10 0.11 0.16 -0.04 3.06 3.19 2yyeA1 PHE 272 HD2 -0.05 0.06 -0.09 -0.04 7.28 7.16 2yyeA1 PHE 272 HE2 0.10 0.03 -0.04 -0.04 7.38 7.44 2yyeA1 PHE 272 HZ 0.11 0.03 -0.04 -0.04 7.32 7.38 2yyeA1 VAL 273 H 0.01 0.46 -0.08 -0.55 8.24 8.09 2yyeA1 VAL 273 HA -0.29 0.11 0.58 -0.75 4.13 3.78 2yyeA1 VAL 273 HB -0.14 -0.05 0.01 -0.04 2.12 1.89 2yyeA1 VAL 273 HG13 0.12 0.01 -0.09 -0.04 0.97 0.98 2yyeA1 VAL 273 HG23 -0.06 0.04 -0.04 -0.04 0.95 0.85 2yyeA1 LYS 274 H -0.21 0.43 -0.29 -0.55 8.42 7.79 2yyeA1 LYS 274 HA -0.21 -0.03 0.36 -0.75 4.32 3.69 2yyeA1 LYS 274 HB2 -0.18 0.17 0.10 -0.04 1.87 1.92 2yyeA1 LYS 274 HB3 -0.17 -0.02 0.07 -0.04 1.79 1.63 2yyeA1 LYS 274 HG2 -0.13 -0.07 0.01 -0.04 1.46 1.23 2yyeA1 LYS 274 HG3 -0.11 0.24 -0.11 -0.04 1.46 1.43 2yyeA1 LYS 274 HD2 -0.09 -0.00 -0.05 -0.04 1.69 1.51 2yyeA1 LYS 274 HD3 -0.10 -0.00 -0.01 -0.04 1.68 1.53 2yyeA1 LYS 274 HE2 -0.09 -0.02 -0.06 -0.04 2.99 2.77 2yyeA1 LYS 274 HE3 -0.08 -0.03 -0.14 -0.04 2.99 2.70 2yyeA1 ASN 275 H -0.66 0.23 -0.69 -0.55 8.53 6.86 2yyeA1 ASN 275 HA -0.41 0.09 0.49 -0.75 4.76 4.17 2yyeA1 ASN 275 HB2 -1.53 0.06 0.02 -0.04 2.88 1.39 2yyeA1 ASN 275 HB3 -0.67 -0.03 0.12 -0.04 2.79 2.17 2yyeA1 ASN 275 HD21 -0.39 -0.05 0.06 -0.04 7.03 6.60 2yyeA1 ASN 275 HD22 -0.80 0.29 0.13 -0.04 7.74 7.32 2yyeA1 TYR 276 H -0.59 0.54 -0.16 -0.55 8.29 7.53 2yyeA1 TYR 276 HA -0.29 0.17 0.75 -0.75 4.56 4.45 2yyeA1 TYR 276 HB2 -1.25 -0.05 0.02 -0.04 3.06 1.74 2yyeA1 TYR 276 HB3 -0.83 0.05 0.17 -0.04 2.98 2.33 2yyeA1 TYR 276 HD2 -0.74 0.04 -0.03 -0.04 7.15 6.38 2yyeA1 TYR 276 HE2 -0.26 -0.03 -0.04 -0.04 6.85 6.48 2yyeA1 LEU 277 H -0.27 0.16 -0.06 -0.55 8.37 7.66 2yyeA1 LEU 277 HA -0.14 0.18 0.88 -0.75 4.35 4.51 2yyeA1 LEU 277 HB2 -0.17 0.02 -0.11 -0.04 1.64 1.34 2yyeA1 LEU 277 HB3 -0.17 0.02 0.12 -0.04 1.64 1.57 2yyeA1 LEU 277 HG -0.11 -0.05 -0.35 -0.04 1.64 1.08 2yyeA1 LEU 277 HD13 -0.09 0.02 -0.05 -0.04 0.93 0.78 2yyeA1 LEU 277 HD23 -0.11 -0.02 -0.10 -0.04 0.89 0.61 2yyeA1 LYS 278 H -0.08 0.77 0.37 -0.55 8.42 8.92 2yyeA1 LYS 278 HA -0.08 0.16 0.87 -0.75 4.32 4.51 2yyeA1 LYS 278 HB2 -0.05 0.01 0.11 -0.04 1.87 1.89 2yyeA1 LYS 278 HB3 -0.05 -0.06 0.03 -0.04 1.79 1.67 2yyeA1 LYS 278 HG2 -0.05 0.03 -0.04 -0.04 1.46 1.36 2yyeA1 LYS 278 HG3 -0.05 0.07 -0.34 -0.04 1.46 1.09 2yyeA1 LYS 278 HD2 -0.01 -0.03 -0.14 -0.04 1.69 1.46 2yyeA1 LYS 278 HD3 -0.02 -0.05 -0.08 -0.04 1.68 1.49 2yyeA1 LYS 278 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 2yyeA1 LYS 278 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.85 2yyeA1 SER 279 H -0.08 0.37 0.12 -0.55 8.46 8.32 2yyeA1 SER 279 HA -0.08 0.13 0.72 -0.75 4.49 4.50 2yyeA1 SER 279 HB2 -0.09 0.02 -0.20 -0.04 3.95 3.64 2yyeA1 SER 279 HB3 -0.11 0.03 -0.07 -0.04 3.93 3.74 2yyeA1 ASN 280 H -0.09 0.16 0.20 -0.55 8.53 8.25 2yyeA1 ASN 280 HA -0.07 0.26 0.88 -0.75 4.76 5.08 2yyeA1 ASN 280 HB2 -0.05 0.01 0.17 -0.04 2.88 2.97 2yyeA1 ASN 280 HB3 -0.05 0.04 -0.02 -0.04 2.79 2.71 2yyeA1 ASN 280 HD21 -0.04 -0.01 -0.01 -0.04 7.03 6.93 2yyeA1 ASN 280 HD22 -0.04 0.03 -0.04 -0.04 7.74 7.65 2yyeA1 LEU 281 H -0.13 0.04 -0.00 -0.55 8.37 7.73 2yyeA1 LEU 281 HA -0.17 0.06 0.48 -0.75 4.35 3.97 2yyeA1 LEU 281 HB2 -0.27 0.03 -0.02 -0.04 1.64 1.35 2yyeA1 LEU 281 HB3 -0.44 -0.04 0.08 -0.04 1.64 1.20 2yyeA1 LEU 281 HG -0.15 0.04 0.08 -0.04 1.64 1.57 2yyeA1 LEU 281 HD13 -0.22 0.00 -0.11 -0.04 0.93 0.56 2yyeA1 LEU 281 HD23 -0.16 -0.04 0.02 -0.04 0.89 0.67 2yyeA1 ASP 282 H -0.28 0.07 0.16 -0.55 8.40 7.80 2yyeA1 ASP 282 HA -0.10 0.19 0.46 -0.75 4.63 4.43 2yyeA1 ASP 282 HB2 -0.28 -0.04 0.12 -0.04 2.71 2.47 2yyeA1 ASP 282 HB3 0.07 -0.08 0.10 -0.04 2.70 2.75 2yyeA1 ASN 283 H -0.05 0.22 0.16 -0.55 8.53 8.32 2yyeA1 ASN 283 HA -0.15 0.11 0.38 -0.75 4.76 4.34 2yyeA1 ASN 283 HB2 -0.00 0.02 0.12 -0.04 2.88 2.98 2yyeA1 ASN 283 HB3 -0.04 0.03 -0.04 -0.04 2.79 2.71 2yyeA1 ASN 283 HD21 -0.04 0.07 0.00 -0.04 7.03 7.02 2yyeA1 ASN 283 HD22 -0.02 -0.02 0.05 -0.04 7.74 7.71 2yyeA1 TRP 284 H 0.14 0.12 -0.18 -0.55 7.97 7.52 2yyeA1 TRP 284 HA -0.10 0.13 0.30 -0.75 4.62 4.20 2yyeA1 TRP 284 HB2 -0.04 0.06 -0.06 -0.04 3.23 3.14 2yyeA1 TRP 284 HB3 -0.04 0.06 0.05 -0.04 3.23 3.26 2yyeA1 TRP 284 HD1 -0.07 -0.02 0.01 -0.04 7.22 7.10 2yyeA1 TRP 284 HE1 -0.08 0.02 -0.01 -0.04 10.20 10.09 2yyeA1 TRP 284 HE3 -0.07 -0.03 -0.21 -0.04 7.59 7.24 2yyeA1 TRP 284 HZ2 -0.01 0.02 -0.04 -0.04 7.44 7.36 2yyeA1 TRP 284 HZ3 -0.03 -0.01 -0.07 -0.04 7.13 6.97 2yyeA1 TRP 284 HH2 0.25 0.03 -0.06 -0.04 7.19 7.37 2yyeA1 LYS 285 H -1.00 0.24 -0.52 -0.55 8.42 6.59 2yyeA1 LYS 285 HA -1.11 0.09 0.41 -0.75 4.32 2.97 2yyeA1 LYS 285 HB2 -0.97 0.18 0.04 -0.04 1.87 1.07 2yyeA1 LYS 285 HB3 -1.47 0.00 -0.06 -0.04 1.79 0.22 2yyeA1 LYS 285 HG2 -2.83 0.06 -0.04 -0.04 1.46 -1.39 2yyeA1 LYS 285 HG3 -2.88 -0.07 -0.05 -0.04 1.46 -1.57 2yyeA1 LYS 285 HD2 -0.80 -0.13 0.07 -0.04 1.69 0.78 2yyeA1 LYS 285 HD3 -1.30 0.01 -0.01 -0.04 1.68 0.35 2yyeA1 LYS 285 HE2 -0.38 0.06 -0.02 -0.04 2.99 2.60 2yyeA1 LYS 285 HE3 -0.29 -0.01 0.01 -0.04 2.99 2.65 2yyeA1 LEU 286 H -0.37 0.34 -0.11 -0.55 8.37 7.68 2yyeA1 LEU 286 HA -0.15 0.03 0.38 -0.75 4.35 3.86 2yyeA1 LEU 286 HB2 -0.16 0.06 0.02 -0.04 1.64 1.51 2yyeA1 LEU 286 HB3 -0.12 0.02 -0.02 -0.04 1.64 1.47 2yyeA1 LEU 286 HG -0.26 0.06 -0.15 -0.04 1.64 1.25 2yyeA1 LEU 286 HD13 -0.13 0.00 -0.15 -0.04 0.93 0.61 2yyeA1 LEU 286 HD23 -0.14 -0.02 -0.11 -0.04 0.89 0.58 2yyeA1 ILE 287 H -0.16 0.52 -0.36 -0.55 8.25 7.70 2yyeA1 ILE 287 HA -0.14 0.09 0.37 -0.75 4.18 3.75 2yyeA1 ILE 287 HB -0.14 0.08 0.05 -0.04 1.89 1.84 2yyeA1 ILE 287 HG12 -0.30 -0.04 -0.13 -0.04 1.49 0.98 2yyeA1 ILE 287 HG13 -0.17 0.04 -0.07 -0.04 1.21 0.97 2yyeA1 ILE 287 HG23 -0.52 -0.02 -0.22 -0.04 0.93 0.13 2yyeA1 ILE 287 HD13 -0.29 -0.02 -0.17 -0.04 0.88 0.36 2yyeA1 LEU 288 H -0.07 0.45 -0.19 -0.55 8.37 8.02 2yyeA1 LEU 288 HA 0.01 -0.03 0.38 -0.75 4.35 3.96 2yyeA1 LEU 288 HB2 0.03 0.23 0.19 -0.04 1.64 2.06 2yyeA1 LEU 288 HB3 -0.00 0.07 -0.01 -0.04 1.64 1.65 2yyeA1 LEU 288 HG 0.05 0.02 -0.07 -0.04 1.64 1.60 2yyeA1 LEU 288 HD13 -0.46 0.00 -0.11 -0.04 0.93 0.33 2yyeA1 LEU 288 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 2yyeA1 LEU 289 H -0.03 0.51 -0.25 -0.55 8.37 8.05 2yyeA1 LEU 289 HA 0.03 0.04 0.44 -0.75 4.35 4.11 2yyeA1 LEU 289 HB2 -0.01 0.09 0.01 -0.04 1.64 1.70 2yyeA1 LEU 289 HB3 0.04 -0.10 0.01 -0.04 1.64 1.55 2yyeA1 LEU 289 HG 0.15 0.23 0.00 -0.04 1.64 1.99 2yyeA1 LEU 289 HD13 0.12 -0.03 -0.12 -0.04 0.93 0.86 2yyeA1 LEU 289 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 2yyeA1 SER 290 H -0.01 0.33 -0.56 -0.55 8.46 7.68 2yyeA1 SER 290 HA 0.05 -0.04 0.71 -0.75 4.49 4.45 2yyeA1 SER 290 HB2 -0.03 0.10 0.12 -0.04 3.95 4.10 2yyeA1 SER 290 HB3 0.02 -0.09 -0.00 -0.04 3.93 3.81 2yyeA1 ASP 291 H 0.03 0.26 -0.21 -0.55 8.40 7.93 2yyeA1 ASP 291 HA 0.06 0.01 0.36 -0.75 4.63 4.30 2yyeA1 ASP 291 HB2 0.04 0.15 0.16 -0.04 2.71 3.02 2yyeA1 ASP 291 HB3 0.06 -0.05 0.12 -0.04 2.70 2.79 2yyeA1 PRO 292 HA 0.11 0.06 0.36 -0.51 4.44 4.46 2yyeA1 PRO 292 HB2 0.07 0.04 -0.17 -0.04 2.28 2.18 2yyeA1 PRO 292 HB3 0.08 0.22 0.05 -0.04 2.02 2.34 2yyeA1 PRO 292 HG2 0.08 -0.01 0.10 -0.04 2.03 2.16 2yyeA1 PRO 292 HG3 0.08 -0.18 0.01 -0.04 2.03 1.90 2yyeA1 PRO 292 HD2 0.08 -0.01 0.16 -0.04 3.68 3.87 2yyeA1 PRO 292 HD3 0.09 0.23 -0.13 -0.04 3.65 3.81 2yyeA1 VAL 293 H 0.10 0.62 0.07 -0.55 8.24 8.48 2yyeA1 VAL 293 HA 0.09 -0.06 0.88 -0.75 4.13 4.28 2yyeA1 VAL 293 HB 0.07 0.07 -0.16 -0.04 2.12 2.06 2yyeA1 VAL 293 HG13 0.08 -0.02 -0.12 -0.04 0.97 0.86 2yyeA1 VAL 293 HG23 0.09 -0.03 -0.04 -0.04 0.95 0.93 2yyeA1 THR 294 H 0.08 0.12 0.06 -0.55 8.28 7.99 2yyeA1 THR 294 HA 0.06 0.12 0.86 -0.75 4.39 4.67 2yyeA1 THR 294 HB 0.07 -0.04 0.04 -0.04 4.32 4.36 2yyeA1 THR 294 HG23 0.10 0.03 -0.17 -0.04 1.22 1.13 2yyeA1 SER 295 H 0.05 0.09 0.11 -0.55 8.46 8.15 2yyeA1 SER 295 HA 0.05 0.03 0.31 -0.75 4.49 4.13 2yyeA1 SER 295 HB2 0.07 -0.13 -0.08 -0.04 3.95 3.77 2yyeA1 SER 295 HB3 0.07 0.02 0.05 -0.04 3.93 4.03 2yyeA1 GLY 296 H 0.03 0.00 -0.25 -0.55 8.43 7.67 2yyeA1 GLY 296 HA2 0.07 0.07 0.35 -0.51 4.01 3.99 2yyeA1 GLY 296 HA3 0.04 0.16 0.32 -0.51 4.01 4.02 2yyeA1 GLY 297 H 0.07 0.06 0.09 -0.55 8.43 8.11 2yyeA1 GLY 297 HA2 0.10 0.26 0.53 -0.51 4.01 4.39 2yyeA1 GLY 297 HA3 0.13 -0.10 0.32 -0.51 4.01 3.84 2yyeA1 LEU 298 H 0.16 0.11 0.17 -0.55 8.37 8.27 2yyeA1 LEU 298 HA 0.13 0.18 0.82 -0.75 4.35 4.73 2yyeA1 LEU 298 HB2 0.31 -0.05 -0.01 -0.04 1.64 1.85 2yyeA1 LEU 298 HB3 0.24 0.10 -0.06 -0.04 1.64 1.89 2yyeA1 LEU 298 HG 0.11 -0.09 -0.04 -0.04 1.64 1.58 2yyeA1 LEU 298 HD13 0.04 0.03 -0.31 -0.04 0.93 0.66 2yyeA1 LEU 298 HD23 0.11 0.01 -0.23 -0.04 0.89 0.75 2yyeA1 LEU 299 H 0.16 1.02 0.42 -0.55 8.37 9.42 2yyeA1 LEU 299 HA 0.04 0.32 0.99 -0.75 4.35 4.95 2yyeA1 LEU 299 HB2 0.09 -0.09 -0.13 -0.04 1.64 1.47 2yyeA1 LEU 299 HB3 0.11 0.01 -0.01 -0.04 1.64 1.71 2yyeA1 LEU 299 HG 0.08 0.02 -0.31 -0.04 1.64 1.39 2yyeA1 LEU 299 HD13 0.03 0.04 -0.14 -0.04 0.93 0.82 2yyeA1 LEU 299 HD23 0.12 -0.02 -0.24 -0.04 0.89 0.72 2yyeA1 PHE 300 H -0.29 0.55 0.32 -0.55 8.34 8.37 2yyeA1 PHE 300 HA 0.05 0.18 0.80 -0.75 4.62 4.89 2yyeA1 PHE 300 HB2 0.03 0.14 0.21 -0.04 3.15 3.49 2yyeA1 PHE 300 HB3 0.04 -0.03 -0.08 -0.04 3.06 2.96 2yyeA1 PHE 300 HD2 0.03 -0.01 -0.38 -0.04 7.28 6.88 2yyeA1 PHE 300 HE2 0.01 -0.01 -0.19 -0.04 7.38 7.15 2yyeA1 PHE 300 HZ -0.03 -0.01 -0.21 -0.04 7.32 7.03 2yyeA1 THR 301 H 0.23 0.41 0.31 -0.55 8.28 8.68 2yyeA1 THR 301 HA 0.05 0.48 1.17 -0.75 4.39 5.33 2yyeA1 THR 301 HB 0.06 0.00 0.01 -0.04 4.32 4.35 2yyeA1 THR 301 HG23 0.05 0.00 -0.23 -0.04 1.22 1.01 2yyeA1 ILE 302 H 0.06 0.46 0.35 -0.55 8.25 8.57 2yyeA1 ILE 302 HA 0.08 0.23 0.81 -0.75 4.18 4.55 2yyeA1 ILE 302 HB 0.07 0.05 0.10 -0.04 1.89 2.07 2yyeA1 ILE 302 HG12 0.04 0.03 -0.10 -0.04 1.49 1.42 2yyeA1 ILE 302 HG13 0.03 -0.13 -0.40 -0.04 1.21 0.67 2yyeA1 ILE 302 HG23 0.30 0.01 -0.31 -0.04 0.93 0.89 2yyeA1 ILE 302 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.67 2yyeA1 ASN 303 H 0.03 0.28 0.18 -0.55 8.53 8.48 2yyeA1 ASN 303 HA 0.02 0.17 0.81 -0.75 4.76 5.01 2yyeA1 ASN 303 HB2 0.01 0.01 0.14 -0.04 2.88 3.00 2yyeA1 ASN 303 HB3 0.01 -0.09 0.12 -0.04 2.79 2.79 2yyeA1 ASN 303 HD21 0.00 0.08 0.02 -0.04 7.03 7.10 2yyeA1 ASN 303 HD22 0.00 0.00 0.05 -0.04 7.74 7.75 2yyeA1 LYS 304 H 0.01 0.27 0.25 -0.55 8.42 8.39 2yyeA1 LYS 304 HA 0.00 0.08 0.38 -0.75 4.32 4.03 2yyeA1 LYS 304 HB2 0.00 -0.03 0.17 -0.04 1.87 1.97 2yyeA1 LYS 304 HB3 0.00 0.03 0.01 -0.04 1.79 1.79 2yyeA1 LYS 304 HG2 0.01 0.01 0.08 -0.04 1.46 1.51 2yyeA1 LYS 304 HG3 0.01 0.05 0.16 -0.04 1.46 1.64 2yyeA1 LYS 304 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2yyeA1 LYS 304 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 2yyeA1 LYS 304 HE2 0.01 0.10 0.12 -0.04 2.99 3.18 2yyeA1 LYS 304 HE3 0.01 -0.06 0.08 -0.04 2.99 2.97 2yyeA1 GLU 305 H 0.00 0.09 -0.17 -0.55 8.60 7.98 2yyeA1 GLU 305 HA -0.01 0.05 0.35 -0.75 4.29 3.93 2yyeA1 GLU 305 HB2 -0.01 0.04 0.06 -0.04 2.09 2.15 2yyeA1 GLU 305 HB3 -0.00 -0.00 0.10 -0.04 1.99 2.05 2yyeA1 GLU 305 HG2 0.00 -0.18 -0.06 -0.04 2.34 2.07 2yyeA1 GLU 305 HG3 -0.00 0.11 -0.18 -0.04 2.34 2.22 2yyeA1 LYS 306 H -0.00 0.50 -0.47 -0.55 8.42 7.89 2yyeA1 LYS 306 HA -0.02 0.05 0.47 -0.75 4.32 4.07 2yyeA1 LYS 306 HB2 0.00 0.11 0.07 -0.04 1.87 2.01 2yyeA1 LYS 306 HB3 -0.01 -0.02 0.14 -0.04 1.79 1.85 2yyeA1 LYS 306 HG2 0.00 -0.18 0.10 -0.04 1.46 1.34 2yyeA1 LYS 306 HG3 0.01 0.26 0.14 -0.04 1.46 1.82 2yyeA1 LYS 306 HD2 -0.02 0.03 0.03 -0.04 1.69 1.69 2yyeA1 LYS 306 HD3 -0.01 -0.11 -0.10 -0.04 1.68 1.42 2yyeA1 LYS 306 HE2 -0.01 0.22 -0.16 -0.04 2.99 2.99 2yyeA1 LYS 306 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.85 2yyeA1 LEU 307 H -0.02 0.85 -0.19 -0.55 8.37 8.46 2yyeA1 LEU 307 HA -0.07 -0.00 0.40 -0.75 4.35 3.92 2yyeA1 LEU 307 HB2 -0.01 0.12 0.09 -0.04 1.64 1.80 2yyeA1 LEU 307 HB3 -0.01 -0.07 0.10 -0.04 1.64 1.61 2yyeA1 LEU 307 HG -0.01 0.06 0.11 -0.04 1.64 1.75 2yyeA1 LEU 307 HD13 0.01 -0.02 0.02 -0.04 0.93 0.91 2yyeA1 LEU 307 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.75 2yyeA1 GLU 308 H -0.02 0.34 -0.56 -0.55 8.60 7.81 2yyeA1 GLU 308 HA -0.02 0.02 0.33 -0.75 4.29 3.87 2yyeA1 GLU 308 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.15 2yyeA1 GLU 308 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 2yyeA1 GLU 308 HG2 -0.01 -0.08 0.07 -0.04 2.34 2.28 2yyeA1 GLU 308 HG3 -0.01 0.51 0.22 -0.04 2.34 3.01 2yyeA1 LYS 309 H -0.04 0.27 -0.06 -0.55 8.42 8.04 2yyeA1 LYS 309 HA -0.03 0.20 0.97 -0.75 4.32 4.71 2yyeA1 LYS 309 HB2 -0.03 0.02 0.00 -0.04 1.87 1.83 2yyeA1 LYS 309 HB3 -0.04 0.08 0.06 -0.04 1.79 1.85 2yyeA1 LYS 309 HG2 -0.03 -0.19 0.16 -0.04 1.46 1.36 2yyeA1 LYS 309 HG3 -0.02 0.04 0.06 -0.04 1.46 1.50 2yyeA1 LYS 309 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.63 2yyeA1 LYS 309 HD3 -0.02 0.03 0.00 -0.04 1.68 1.65 2yyeA1 LYS 309 HE2 -0.03 0.06 -0.00 -0.04 2.99 2.97 2yyeA1 LYS 309 HE3 -0.03 -0.08 -0.01 -0.04 2.99 2.83 2yyeA1 ILE 310 H -0.08 0.33 -0.40 -0.55 8.25 7.55 2yyeA1 ILE 310 HA -0.14 0.10 0.33 -0.75 4.18 3.72 2yyeA1 ILE 310 HB -0.19 0.14 0.04 -0.04 1.89 1.84 2yyeA1 ILE 310 HG12 -1.21 -0.02 -0.29 -0.04 1.49 -0.07 2yyeA1 ILE 310 HG13 -0.40 0.01 -0.05 -0.04 1.21 0.73 2yyeA1 ILE 310 HG23 -0.17 0.11 0.06 -0.04 0.93 0.89 2yyeA1 ILE 310 HD13 -0.55 0.00 -0.14 -0.04 0.88 0.15 2yyeA1 ASP 311 H -0.04 0.23 -0.10 -0.55 8.40 7.95 2yyeA1 ASP 311 HA 0.16 0.11 0.38 -0.75 4.63 4.52 2yyeA1 ASP 311 HB2 0.10 0.02 0.07 -0.04 2.71 2.87 2yyeA1 ASP 311 HB3 0.14 0.02 0.09 -0.04 2.70 2.91 2yyeA1 GLU 312 H -0.02 0.08 -0.43 -0.55 8.60 7.69 2yyeA1 GLU 312 HA -0.01 0.05 0.43 -0.75 4.29 4.00 2yyeA1 GLU 312 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.12 2yyeA1 GLU 312 HB3 -0.02 0.11 0.15 -0.04 1.99 2.18 2yyeA1 GLU 312 HG2 -0.02 0.02 -0.16 -0.04 2.34 2.14 2yyeA1 GLU 312 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.30 2yyeA1 THR 313 H -0.04 0.78 0.02 -0.55 8.28 8.48 2yyeA1 THR 313 HA -0.03 -0.01 0.36 -0.75 4.39 3.96 2yyeA1 THR 313 HB -0.06 0.06 0.14 -0.04 4.32 4.42 2yyeA1 THR 313 HG23 -0.04 -0.00 -0.12 -0.04 1.22 1.02 2yyeA1 ALA 314 H -0.04 0.74 -0.08 -0.55 8.40 8.48 2yyeA1 ALA 314 HA 0.00 -0.01 0.34 -0.75 4.34 3.92 2yyeA1 ALA 314 HB3 0.07 0.09 0.09 -0.04 1.41 1.62 2yyeA1 LYS 315 H 0.00 0.46 -0.35 -0.55 8.42 7.98 2yyeA1 LYS 315 HA -0.01 -0.03 0.39 -0.75 4.32 3.92 2yyeA1 LYS 315 HB2 -0.00 0.19 0.30 -0.04 1.87 2.32 2yyeA1 LYS 315 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 2yyeA1 LYS 315 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.40 2yyeA1 LYS 315 HG3 -0.00 0.06 0.06 -0.04 1.46 1.53 2yyeA1 LYS 315 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2yyeA1 LYS 315 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.57 2yyeA1 LYS 315 HE2 -0.01 0.05 0.04 -0.04 2.99 3.04 2yyeA1 LYS 315 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.89 2yyeA1 GLU 316 H -0.01 0.49 0.06 -0.55 8.60 8.59 2yyeA1 GLU 316 HA -0.01 -0.02 0.40 -0.75 4.29 3.90 2yyeA1 GLU 316 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.03 2yyeA1 GLU 316 HB3 -0.01 -0.07 0.11 -0.04 1.99 1.97 2yyeA1 GLU 316 HG2 -0.02 0.21 0.24 -0.04 2.34 2.73 2yyeA1 GLU 316 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 2yyeA1 LEU 317 H -0.01 0.48 -0.40 -0.55 8.37 7.89 2yyeA1 LEU 317 HA -0.02 0.01 0.47 -0.75 4.35 4.06 2yyeA1 LEU 317 HB2 -0.01 0.11 0.05 -0.04 1.64 1.74 2yyeA1 LEU 317 HB3 -0.02 -0.10 -0.08 -0.04 1.64 1.40 2yyeA1 LEU 317 HG -0.02 0.05 -0.04 -0.04 1.64 1.59 2yyeA1 LEU 317 HD13 -0.04 0.01 -0.15 -0.04 0.93 0.71 2yyeA1 LEU 317 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.78 2yyeA1 GLU 318 H -0.01 0.42 -0.17 -0.55 8.60 8.30 2yyeA1 GLU 318 HA -0.01 -0.04 0.36 -0.75 4.29 3.85 2yyeA1 GLU 318 HB2 -0.01 0.26 0.25 -0.04 2.09 2.55 2yyeA1 GLU 318 HB3 0.00 -0.15 0.21 -0.04 1.99 2.01 2yyeA1 GLU 318 HG2 -0.00 -0.10 0.01 -0.04 2.34 2.21 2yyeA1 GLU 318 HG3 -0.01 0.21 -0.30 -0.04 2.34 2.21 2yyeA1 VAL 319 H 0.00 0.52 0.08 -0.55 8.24 8.29 2yyeA1 VAL 319 HA 0.02 0.08 0.67 -0.75 4.13 4.14 2yyeA1 VAL 319 HB 0.01 0.02 -0.32 -0.04 2.12 1.79 2yyeA1 VAL 319 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 2yyeA1 VAL 319 HG23 0.06 0.04 -0.04 -0.04 0.95 0.97 2yyeA1 ASN 320 H -0.00 0.15 0.14 -0.55 8.53 8.27 2yyeA1 ASN 320 HA -0.24 0.10 0.67 -0.75 4.76 4.54 2yyeA1 ASN 320 HB2 -0.17 0.09 0.04 -0.04 2.88 2.80 2yyeA1 ASN 320 HB3 -1.05 -0.02 0.06 -0.04 2.79 1.74 2yyeA1 ASN 320 HD21 0.05 -0.02 -0.03 -0.04 7.03 6.99 2yyeA1 ASN 320 HD22 0.14 0.04 0.02 -0.04 7.74 7.90 2yyeA1 TYR 321 H -0.96 0.25 0.21 -0.55 8.29 7.23 2yyeA1 TYR 321 HA -0.09 0.29 0.68 -0.75 4.56 4.69 2yyeA1 TYR 321 HB2 -0.07 -0.03 -0.04 -0.04 3.06 2.89 2yyeA1 TYR 321 HB3 -0.08 0.09 -0.32 -0.04 2.98 2.63 2yyeA1 TYR 321 HD2 -0.13 0.04 -0.26 -0.04 7.15 6.76 2yyeA1 TYR 321 HE2 -0.10 -0.03 -0.10 -0.04 6.85 6.58 2yyeA1 TRP 322 H 0.27 0.51 0.32 -0.55 7.97 8.52 2yyeA1 TRP 322 HA -0.17 0.11 0.83 -0.75 4.62 4.64 2yyeA1 TRP 322 HB2 -0.06 -0.03 0.08 -0.04 3.23 3.19 2yyeA1 TRP 322 HB3 -0.08 0.18 -0.01 -0.04 3.23 3.29 2yyeA1 TRP 322 HD1 -0.14 0.05 0.02 -0.04 7.22 7.11 2yyeA1 TRP 322 HE1 -0.14 -0.04 -0.04 -0.04 10.20 9.94 2yyeA1 TRP 322 HE3 -0.04 0.22 -0.35 -0.04 7.59 7.38 2yyeA1 TRP 322 HZ2 -0.10 -0.03 -0.07 -0.04 7.44 7.20 2yyeA1 TRP 322 HZ3 -0.02 0.16 -0.70 -0.04 7.13 6.53 2yyeA1 TRP 322 HH2 -0.05 0.00 -0.11 -0.04 7.19 6.99 2yyeA1 ILE 323 H 0.10 0.18 0.16 -0.55 8.25 8.15 2yyeA1 ILE 323 HA 0.08 0.21 0.81 -0.75 4.18 4.52 2yyeA1 ILE 323 HB 0.05 -0.01 0.21 -0.04 1.89 2.10 2yyeA1 ILE 323 HG12 0.12 0.04 -0.06 -0.04 1.49 1.54 2yyeA1 ILE 323 HG13 0.18 -0.04 0.00 -0.04 1.21 1.32 2yyeA1 ILE 323 HG23 0.03 -0.01 0.00 -0.04 0.93 0.91 2yyeA1 ILE 323 HD13 0.08 -0.00 0.01 -0.04 0.88 0.92 2yyeA1 ILE 324 H 0.07 0.58 0.32 -0.55 8.25 8.66 2yyeA1 ILE 324 HA 0.09 0.27 0.98 -0.75 4.18 4.76 2yyeA1 ILE 324 HB 0.06 -0.08 -0.02 -0.04 1.89 1.80 2yyeA1 ILE 324 HG12 0.05 0.14 -0.11 -0.04 1.49 1.53 2yyeA1 ILE 324 HG13 0.08 -0.02 -0.39 -0.04 1.21 0.84 2yyeA1 ILE 324 HG23 0.06 0.09 -0.19 -0.04 0.93 0.85 2yyeA1 ILE 324 HD13 0.05 -0.02 -0.17 -0.04 0.88 0.70 2yyeA1 GLY 325 H 0.08 0.25 0.24 -0.55 8.43 8.45 2yyeA1 GLY 325 HA2 0.28 -0.01 0.37 -0.51 4.01 4.14 2yyeA1 GLY 325 HA3 0.20 0.28 0.79 -0.51 4.01 4.76 2yyeA1 GLU 326 H 0.16 0.53 0.41 -0.55 8.60 9.15 2yyeA1 GLU 326 HA 0.07 0.26 1.03 -0.75 4.29 4.89 2yyeA1 GLU 326 HB2 0.06 0.07 0.07 -0.04 2.09 2.25 2yyeA1 GLU 326 HB3 0.08 -0.04 -0.14 -0.04 1.99 1.85 2yyeA1 GLU 326 HG2 0.18 -0.07 0.03 -0.04 2.34 2.44 2yyeA1 GLU 326 HG3 0.10 0.02 -0.21 -0.04 2.34 2.20 2yyeA1 THR 327 H 0.05 0.46 0.34 -0.55 8.28 8.58 2yyeA1 THR 327 HA 0.06 0.18 0.89 -0.75 4.39 4.77 2yyeA1 THR 327 HB 0.03 0.13 0.04 -0.04 4.32 4.48 2yyeA1 THR 327 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 2yyeA1 ILE 328 H 0.05 0.66 0.09 -0.55 8.25 8.50 2yyeA1 ILE 328 HA 0.04 0.12 0.94 -0.75 4.18 4.53 2yyeA1 ILE 328 HB 0.04 -0.12 0.07 -0.04 1.89 1.83 2yyeA1 ILE 328 HG12 0.06 -0.05 -0.42 -0.04 1.49 1.04 2yyeA1 ILE 328 HG13 0.06 0.19 -0.24 -0.04 1.21 1.17 2yyeA1 ILE 328 HG23 0.05 0.01 -0.25 -0.04 0.93 0.70 2yyeA1 ILE 328 HD13 0.03 0.00 -0.16 -0.04 0.88 0.71 2yyeA1 ALA 329 H 0.03 0.09 0.15 -0.55 8.40 8.12 2yyeA1 ALA 329 HA 0.02 0.17 0.48 -0.75 4.34 4.26 2yyeA1 ALA 329 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 2yyeA1 GLU 330 H 0.03 -0.03 -0.04 -0.55 8.60 8.01 2yyeA1 GLU 330 HA 0.04 0.07 0.38 -0.75 4.29 4.03 2yyeA1 GLU 330 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 2yyeA1 GLU 330 HB3 0.04 -0.05 -0.01 -0.04 1.99 1.93 2yyeA1 GLU 330 HG2 0.05 0.04 -0.35 -0.04 2.34 2.04 2yyeA1 GLU 330 HG3 0.04 0.03 -0.05 -0.04 2.34 2.31 2yyeA1 ASN 331 H 0.07 0.11 0.06 -0.55 8.53 8.22 2yyeA1 ASN 331 HA 0.13 0.28 0.15 -0.75 4.76 4.56 2yyeA1 ASN 331 HB2 0.11 -0.09 0.17 -0.04 2.88 3.03 2yyeA1 ASN 331 HB3 0.16 0.02 0.08 -0.04 2.79 3.01 2yyeA1 ASN 331 HD21 -0.01 0.09 -0.07 -0.04 7.03 7.00 2yyeA1 ASN 331 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.65 2yyeA1 VAL 332 H 0.18 0.50 0.08 -0.55 8.24 8.46 2yyeA1 VAL 332 HA 0.09 0.22 0.75 -0.75 4.13 4.43 2yyeA1 VAL 332 HB 0.06 -0.02 -0.34 -0.04 2.12 1.78 2yyeA1 VAL 332 HG13 0.04 -0.03 -0.32 -0.04 0.97 0.62 2yyeA1 VAL 332 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.82 2yyeA1 LEU 333 H -0.07 0.79 0.31 -0.55 8.37 8.85 2yyeA1 LEU 333 HA 0.11 0.18 1.01 -0.75 4.35 4.90 2yyeA1 LEU 333 HB2 -0.12 0.06 0.02 -0.04 1.64 1.55 2yyeA1 LEU 333 HB3 -0.05 -0.11 0.11 -0.04 1.64 1.54 2yyeA1 LEU 333 HG 0.08 -0.04 -0.09 -0.04 1.64 1.56 2yyeA1 LEU 333 HD13 0.38 0.01 -0.09 -0.04 0.93 1.18 2yyeA1 LEU 333 HD23 0.08 0.01 -0.05 -0.04 0.89 0.88 2yyeA1 GLU 334 H 0.01 0.78 0.34 -0.55 8.60 9.19 2yyeA1 GLU 334 HA -0.06 0.28 1.01 -0.75 4.29 4.77 2yyeA1 GLU 334 HB2 -0.06 -0.05 0.25 -0.04 2.09 2.19 2yyeA1 GLU 334 HB3 -0.09 -0.03 0.02 -0.04 1.99 1.85 2yyeA1 GLU 334 HG2 -0.03 0.04 -0.06 -0.04 2.34 2.25 2yyeA1 GLU 334 HG3 -0.00 0.02 -0.16 -0.04 2.34 2.16 2yyeA1 VAL 335 H -0.08 0.54 0.27 -0.55 8.24 8.42 2yyeA1 VAL 335 HA -0.10 0.35 1.07 -0.75 4.13 4.70 2yyeA1 VAL 335 HB -0.08 -0.07 0.13 -0.04 2.12 2.06 2yyeA1 VAL 335 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 2yyeA1 VAL 335 HG23 -0.03 0.02 -0.21 -0.04 0.95 0.69 2yyeA1 LEU 336 H -0.23 0.66 0.28 -0.55 8.37 8.53 2yyeA1 LEU 336 HA -0.10 0.21 0.82 -0.75 4.35 4.53 2yyeA1 LEU 336 HB2 -0.50 0.01 0.06 -0.04 1.64 1.17 2yyeA1 LEU 336 HB3 -0.11 0.02 0.06 -0.04 1.64 1.57 2yyeA1 LEU 336 HG -0.15 0.04 -0.17 -0.04 1.64 1.32 2yyeA1 LEU 336 HD13 -0.39 -0.03 -0.30 -0.04 0.93 0.16 2yyeA1 LEU 336 HD23 -0.18 0.01 -0.05 -0.04 0.89 0.62