============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 3 0.900 -9.388 6.237 24.909 -99.200 -91.000 PHE 12 1.000 1.052 12.295 14.866 -99.200 -91.000 TRP 15 1.040 0.728 14.757 7.280 -99.200 -91.000 TRP6 15 1.020 3.087 14.761 7.275 -99.200 -91.000 HIS 19 0.900 3.158 14.669 2.600 -99.200 -91.000 PHE 34 1.000 8.294 6.260 9.276 -99.200 -91.000 HIS 63 0.900 25.562 -1.602 8.194 -99.200 -91.000 PHE 74 1.000 16.420 16.971 4.731 -99.200 -91.000 TRP 103 1.040 3.318 17.399 17.294 -99.200 -91.000 TRP6 103 1.020 1.564 18.096 15.859 -99.200 -91.000 PHE 109 1.000 9.796 19.370 6.383 -99.200 -91.000 TRP 128 1.040 -7.537 29.230 6.047 -99.200 -91.000 TRP6 128 1.020 -8.321 27.002 6.108 -99.200 -91.000 TYR 136 0.840 -20.283 28.295 7.027 -99.200 -91.000 PHE 144 1.000 -5.862 24.024 15.277 -99.200 -91.000 HIS 145 0.900 -9.132 21.345 22.739 -99.200 -91.000 TRP 148 1.040 -11.634 21.826 15.078 -99.200 -91.000 TRP6 148 1.020 -11.904 22.644 12.874 -99.200 -91.000 PHE 154 1.000 -12.951 18.251 11.246 -99.200 -91.000 HIS 159 0.900 -21.985 25.942 2.393 -99.200 -91.000 HIS 161 0.900 -12.138 27.181 1.622 -99.200 -91.000 TYR 168 0.840 -23.006 24.199 7.559 -99.200 -91.000 PHE 184 1.000 -13.929 12.904 9.662 -99.200 -91.000 TYR 190 0.840 -17.091 15.100 -4.522 -99.200 -91.000 TYR 216 0.840 -9.321 15.234 8.259 -99.200 -91.000 PHE 220 1.000 -10.670 19.186 5.754 -99.200 -91.000 TYR 221 0.840 -3.388 27.308 4.973 -99.200 -91.000 HIS 222 0.900 -0.518 22.936 3.610 -99.200 -91.000 PHE 224 1.000 -10.938 23.545 0.997 -99.200 -91.000 PHE 230 1.000 2.002 28.197 -5.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eyiA1 ALA 26 HA -0.04 -0.01 0.15 -0.75 4.34 3.69 2eyiA1 ALA 26 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 2eyiA1 GLY 27 H -0.06 0.00 0.09 -0.55 8.43 7.91 2eyiA1 GLY 27 HA2 -0.20 0.32 0.88 -0.51 4.01 4.50 2eyiA1 GLY 27 HA3 -0.14 -0.02 0.40 -0.51 4.01 3.74 2eyiA1 HIS 28 H -0.22 0.23 0.18 -0.55 8.41 8.06 2eyiA1 HIS 28 HA -0.04 0.15 0.51 -0.75 4.63 4.49 2eyiA1 HIS 28 HB2 -0.03 0.00 0.12 -0.04 3.26 3.32 2eyiA1 HIS 28 HB3 -0.03 0.04 0.05 -0.04 3.20 3.22 2eyiA1 HIS 28 HD2 -0.01 0.01 0.07 -0.04 6.97 6.99 2eyiA1 HIS 28 HE1 -0.01 0.05 -0.01 -0.04 7.75 7.74 2eyiA1 MET 29 H 0.01 0.12 -0.02 -0.55 8.47 8.03 2eyiA1 MET 29 HA -0.05 0.06 0.46 -0.75 4.52 4.24 2eyiA1 MET 29 HB2 -0.03 0.07 0.13 -0.04 2.15 2.28 2eyiA1 MET 29 HB3 -0.05 -0.03 0.11 -0.04 2.03 2.03 2eyiA1 MET 29 HG2 -0.10 0.01 -0.17 -0.04 2.63 2.32 2eyiA1 MET 29 HG3 -0.10 -0.05 0.06 -0.04 2.56 2.43 2eyiA1 MET 29 HE3 -0.04 0.00 0.02 -0.04 2.10 2.04 2eyiA1 GLU 30 H -0.05 0.07 -0.17 -0.55 8.60 7.90 2eyiA1 GLU 30 HA -0.09 0.05 0.37 -0.75 4.29 3.87 2eyiA1 GLU 30 HB2 -0.04 0.04 0.09 -0.04 2.09 2.14 2eyiA1 GLU 30 HB3 -0.05 0.04 0.10 -0.04 1.99 2.04 2eyiA1 GLU 30 HG2 -0.04 0.03 -0.25 -0.04 2.34 2.05 2eyiA1 GLU 30 HG3 -0.03 -0.05 -0.02 -0.04 2.34 2.20 2eyiA1 LYS 31 H -0.04 0.40 -0.24 -0.55 8.42 7.99 2eyiA1 LYS 31 HA -0.04 0.04 0.38 -0.75 4.32 3.95 2eyiA1 LYS 31 HB2 -0.02 0.12 0.10 -0.04 1.87 2.03 2eyiA1 LYS 31 HB3 0.02 0.02 0.16 -0.04 1.79 1.95 2eyiA1 LYS 31 HG2 -0.01 -0.03 -0.16 -0.04 1.46 1.22 2eyiA1 LYS 31 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 2eyiA1 LYS 31 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 2eyiA1 LYS 31 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.67 2eyiA1 LYS 31 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 2eyiA1 LYS 31 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.88 2eyiA1 GLN 32 H -0.06 0.60 -0.10 -0.55 8.47 8.36 2eyiA1 GLN 32 HA -0.09 0.06 0.52 -0.75 4.36 4.09 2eyiA1 GLN 32 HB2 -0.11 0.05 0.23 -0.04 2.15 2.28 2eyiA1 GLN 32 HB3 -0.11 -0.06 0.10 -0.04 2.02 1.91 2eyiA1 GLN 32 HG2 -0.03 -0.03 0.05 -0.04 2.40 2.35 2eyiA1 GLN 32 HG3 -0.01 0.25 0.13 -0.04 2.39 2.72 2eyiA1 GLN 32 HE21 0.00 0.08 -0.15 -0.04 6.97 6.85 2eyiA1 GLN 32 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.55 2eyiA1 GLN 33 H -0.24 0.55 -0.07 -0.55 8.47 8.17 2eyiA1 GLN 33 HA -0.83 0.00 0.50 -0.75 4.36 3.28 2eyiA1 GLN 33 HB2 -0.34 0.08 0.14 -0.04 2.15 1.99 2eyiA1 GLN 33 HB3 -0.93 -0.00 -0.01 -0.04 2.02 1.04 2eyiA1 GLN 33 HG2 -0.81 -0.05 -0.01 -0.04 2.40 1.49 2eyiA1 GLN 33 HG3 -0.38 0.01 0.06 -0.04 2.39 2.04 2eyiA1 GLN 33 HE21 -0.17 0.04 -0.05 -0.04 6.97 6.75 2eyiA1 GLN 33 HE22 -0.24 -0.11 -0.01 -0.04 7.69 7.28 2eyiA1 ARG 34 H -0.17 0.67 -0.13 -0.55 8.46 8.29 2eyiA1 ARG 34 HA -0.02 -0.04 0.36 -0.75 4.34 3.89 2eyiA1 ARG 34 HB2 -0.04 0.03 0.10 -0.04 1.90 1.95 2eyiA1 ARG 34 HB3 -0.05 0.15 0.17 -0.04 1.80 2.03 2eyiA1 ARG 34 HG2 0.00 0.01 -0.14 -0.04 1.67 1.50 2eyiA1 ARG 34 HG3 0.02 -0.12 0.02 -0.04 1.67 1.55 2eyiA1 ARG 34 HD2 -0.01 0.06 -0.02 -0.04 3.22 3.21 2eyiA1 ARG 34 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2eyiA1 LYS 35 H -0.09 0.44 -0.20 -0.55 8.42 8.02 2eyiA1 LYS 35 HA -0.01 0.02 0.42 -0.75 4.32 3.99 2eyiA1 LYS 35 HB2 -0.04 -0.02 0.11 -0.04 1.87 1.88 2eyiA1 LYS 35 HB3 -0.07 0.04 0.21 -0.04 1.79 1.93 2eyiA1 LYS 35 HG2 -0.06 0.19 -0.34 -0.04 1.46 1.21 2eyiA1 LYS 35 HG3 -0.03 -0.03 -0.04 -0.04 1.46 1.32 2eyiA1 LYS 35 HD2 -0.04 -0.05 -0.07 -0.04 1.69 1.49 2eyiA1 LYS 35 HD3 -0.08 -0.10 -0.06 -0.04 1.68 1.41 2eyiA1 LYS 35 HE2 -0.07 -0.14 -0.48 -0.04 2.99 2.25 2eyiA1 LYS 35 HE3 -0.12 0.07 -0.71 -0.04 2.99 2.19 2eyiA1 THR 36 H -0.12 0.53 0.06 -0.55 8.28 8.20 2eyiA1 THR 36 HA 0.04 0.14 0.57 -0.75 4.39 4.39 2eyiA1 THR 36 HB -0.13 -0.08 0.18 -0.04 4.32 4.25 2eyiA1 THR 36 HG23 0.17 0.02 -0.03 -0.04 1.22 1.33 2eyiA1 PHE 37 H -0.01 0.71 0.01 -0.55 8.34 8.49 2eyiA1 PHE 37 HA 0.19 0.05 0.40 -0.75 4.62 4.51 2eyiA1 PHE 37 HB2 0.10 0.10 0.07 -0.04 3.15 3.38 2eyiA1 PHE 37 HB3 0.16 -0.05 -0.01 -0.04 3.06 3.12 2eyiA1 PHE 37 HD2 0.06 -0.04 -0.10 -0.04 7.28 7.16 2eyiA1 PHE 37 HE2 -0.05 0.05 -0.13 -0.04 7.38 7.20 2eyiA1 PHE 37 HZ -0.49 -0.08 -0.08 -0.04 7.32 6.64 2eyiA1 THR 38 H 0.19 0.44 -0.31 -0.55 8.28 8.05 2eyiA1 THR 38 HA 0.20 -0.06 0.41 -0.75 4.39 4.18 2eyiA1 THR 38 HB 0.07 0.20 0.17 -0.04 4.32 4.72 2eyiA1 THR 38 HG23 0.04 -0.03 -0.17 -0.04 1.22 1.02 2eyiA1 ALA 39 H 0.14 0.50 -0.11 -0.55 8.40 8.38 2eyiA1 ALA 39 HA 0.07 0.00 0.37 -0.75 4.34 4.03 2eyiA1 ALA 39 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 2eyiA1 TRP 40 H 0.41 0.58 -0.14 -0.55 7.97 8.27 2eyiA1 TRP 40 HA 0.08 0.09 0.40 -0.75 4.62 4.44 2eyiA1 TRP 40 HB2 0.18 0.03 0.07 -0.04 3.23 3.46 2eyiA1 TRP 40 HB3 0.18 -0.01 0.12 -0.04 3.23 3.48 2eyiA1 TRP 40 HD1 0.14 0.03 -0.04 -0.04 7.22 7.31 2eyiA1 TRP 40 HE1 0.18 0.07 -0.04 -0.04 10.20 10.37 2eyiA1 TRP 40 HE3 0.10 0.00 -0.19 -0.04 7.59 7.46 2eyiA1 TRP 40 HZ2 0.05 0.08 -0.08 -0.04 7.44 7.44 2eyiA1 TRP 40 HZ3 -0.08 -0.05 -0.09 -0.04 7.13 6.87 2eyiA1 TRP 40 HH2 -0.20 0.04 -0.14 -0.04 7.19 6.85 2eyiA1 CYS 41 H 0.46 0.57 -0.12 -0.55 8.50 8.87 2eyiA1 CYS 41 HA 0.15 0.04 0.40 -0.75 4.58 4.41 2eyiA1 CYS 41 HB2 0.28 0.12 0.19 -0.04 2.97 3.52 2eyiA1 CYS 41 HB3 0.30 -0.10 -0.02 -0.04 2.97 3.11 2eyiA1 ASN 42 H 0.08 0.59 -0.17 -0.55 8.53 8.49 2eyiA1 ASN 42 HA -0.01 -0.05 0.57 -0.75 4.76 4.51 2eyiA1 ASN 42 HB2 0.02 0.15 0.14 -0.04 2.88 3.15 2eyiA1 ASN 42 HB3 -0.02 0.01 0.04 -0.04 2.79 2.78 2eyiA1 ASN 42 HD21 -0.01 0.23 0.08 -0.04 7.03 7.29 2eyiA1 ASN 42 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 2eyiA1 SER 43 H -0.12 0.46 -0.24 -0.55 8.46 8.01 2eyiA1 SER 43 HA -0.16 0.01 0.41 -0.75 4.49 4.00 2eyiA1 SER 43 HB2 -0.27 0.02 0.14 -0.04 3.95 3.79 2eyiA1 SER 43 HB3 -0.15 0.02 0.15 -0.04 3.93 3.91 2eyiA1 HIS 44 H -0.24 0.24 -0.46 -0.55 8.41 7.40 2eyiA1 HIS 44 HA -0.25 0.22 0.82 -0.75 4.63 4.67 2eyiA1 HIS 44 HB2 -0.44 0.05 0.16 -0.04 3.26 3.00 2eyiA1 HIS 44 HB3 -0.29 -0.03 -0.02 -0.04 3.20 2.81 2eyiA1 HIS 44 HD2 -1.95 0.05 -0.06 -0.04 6.97 4.97 2eyiA1 HIS 44 HE1 -0.25 0.05 -0.04 -0.04 7.75 7.47 2eyiA1 LEU 45 H -0.04 0.54 0.19 -0.55 8.37 8.51 2eyiA1 LEU 45 HA -0.03 0.03 0.34 -0.75 4.35 3.94 2eyiA1 LEU 45 HB2 -0.01 -0.00 0.12 -0.04 1.64 1.71 2eyiA1 LEU 45 HB3 -0.01 -0.00 -0.16 -0.04 1.64 1.43 2eyiA1 LEU 45 HG 0.05 0.13 0.06 -0.04 1.64 1.84 2eyiA1 LEU 45 HD13 0.10 -0.05 -0.19 -0.04 0.93 0.74 2eyiA1 LEU 45 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 2eyiA1 ARG 46 H -0.07 0.41 -0.43 -0.55 8.46 7.82 2eyiA1 ARG 46 HA -0.04 0.01 0.43 -0.75 4.34 3.98 2eyiA1 ARG 46 HB2 -0.06 -0.08 0.07 -0.04 1.90 1.79 2eyiA1 ARG 46 HB3 -0.06 0.04 0.10 -0.04 1.80 1.84 2eyiA1 ARG 46 HG2 -0.12 0.12 -0.21 -0.04 1.67 1.42 2eyiA1 ARG 46 HG3 -0.09 -0.01 -0.22 -0.04 1.67 1.30 2eyiA1 ARG 46 HD2 -0.08 -0.09 -0.02 -0.04 3.22 2.99 2eyiA1 ARG 46 HD3 -0.09 -0.07 0.01 -0.04 3.22 3.03 2eyiA1 LYS 47 H -0.07 0.56 -0.45 -0.55 8.42 7.91 2eyiA1 LYS 47 HA -0.05 0.06 0.54 -0.75 4.32 4.12 2eyiA1 LYS 47 HB2 -0.06 0.22 0.09 -0.04 1.87 2.08 2eyiA1 LYS 47 HB3 -0.05 -0.12 0.06 -0.04 1.79 1.64 2eyiA1 LYS 47 HG2 -0.07 -0.09 -0.03 -0.04 1.46 1.22 2eyiA1 LYS 47 HG3 -0.10 0.03 0.00 -0.04 1.46 1.35 2eyiA1 LYS 47 HD2 -0.06 0.05 -0.15 -0.04 1.69 1.49 2eyiA1 LYS 47 HD3 -0.11 -0.03 -0.00 -0.04 1.68 1.50 2eyiA1 LYS 47 HE2 -0.15 0.05 0.20 -0.04 2.99 3.05 2eyiA1 LYS 47 HE3 -0.02 0.01 0.06 -0.04 2.99 3.00 2eyiA1 ALA 48 H -0.04 0.51 -0.36 -0.55 8.40 7.96 2eyiA1 ALA 48 HA -0.04 0.18 0.78 -0.75 4.34 4.51 2eyiA1 ALA 48 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.37 2eyiA1 GLY 49 H -0.04 0.28 -0.39 -0.55 8.43 7.73 2eyiA1 GLY 49 HA2 -0.03 0.05 0.28 -0.51 4.01 3.80 2eyiA1 GLY 49 HA3 -0.03 0.02 0.38 -0.51 4.01 3.87 2eyiA1 THR 50 H -0.03 0.47 -0.03 -0.55 8.28 8.14 2eyiA1 THR 50 HA -0.02 0.08 0.56 -0.75 4.39 4.25 2eyiA1 THR 50 HB -0.02 0.16 -0.27 -0.04 4.32 4.15 2eyiA1 THR 50 HG23 -0.01 -0.02 -0.26 -0.04 1.22 0.89 2eyiA1 GLN 51 H -0.03 0.27 0.15 -0.55 8.47 8.32 2eyiA1 GLN 51 HA -0.02 0.12 0.64 -0.75 4.36 4.35 2eyiA1 GLN 51 HB2 -0.03 -0.05 -0.10 -0.04 2.15 1.93 2eyiA1 GLN 51 HB3 -0.03 0.07 0.03 -0.04 2.02 2.05 2eyiA1 GLN 51 HG2 -0.03 0.04 -0.78 -0.04 2.40 1.59 2eyiA1 GLN 51 HG3 -0.03 -0.01 -0.16 -0.04 2.39 2.15 2eyiA1 GLN 51 HE21 -0.04 0.32 0.15 -0.04 6.97 7.36 2eyiA1 GLN 51 HE22 -0.04 0.29 -0.00 -0.04 7.69 7.90 2eyiA1 ILE 52 H -0.04 0.21 0.13 -0.55 8.25 7.99 2eyiA1 ILE 52 HA -0.11 0.18 0.87 -0.75 4.18 4.37 2eyiA1 ILE 52 HB -0.25 -0.20 -0.03 -0.04 1.89 1.38 2eyiA1 ILE 52 HG12 -0.04 0.07 0.00 -0.04 1.49 1.49 2eyiA1 ILE 52 HG13 -0.06 0.02 -0.24 -0.04 1.21 0.89 2eyiA1 ILE 52 HG23 -0.35 0.03 -0.15 -0.04 0.93 0.42 2eyiA1 ILE 52 HD13 -0.12 -0.01 -0.10 -0.04 0.88 0.61 2eyiA1 GLU 53 H -0.08 0.05 0.14 -0.55 8.60 8.16 2eyiA1 GLU 53 HA -0.03 0.29 0.88 -0.75 4.29 4.67 2eyiA1 GLU 53 HB2 -0.03 0.03 0.10 -0.04 2.09 2.15 2eyiA1 GLU 53 HB3 -0.03 0.08 -0.10 -0.04 1.99 1.89 2eyiA1 GLU 53 HG2 -0.05 -0.07 0.04 -0.04 2.34 2.22 2eyiA1 GLU 53 HG3 -0.04 -0.02 -0.20 -0.04 2.34 2.04 2eyiA1 ASN 54 H -0.09 0.02 -0.02 -0.55 8.53 7.89 2eyiA1 ASN 54 HA -0.03 0.18 0.64 -0.75 4.76 4.80 2eyiA1 ASN 54 HB2 -0.03 0.21 -0.23 -0.04 2.88 2.79 2eyiA1 ASN 54 HB3 -0.05 -0.10 0.10 -0.04 2.79 2.71 2eyiA1 ASN 54 HD21 -0.01 0.05 -0.04 -0.04 7.03 6.99 2eyiA1 ASN 54 HD22 -0.02 0.06 -0.03 -0.04 7.74 7.71 2eyiA1 ILE 55 H -0.01 0.30 0.07 -0.55 8.25 8.06 2eyiA1 ILE 55 HA -0.15 0.06 0.35 -0.75 4.18 3.69 2eyiA1 ILE 55 HB 0.07 0.08 0.07 -0.04 1.89 2.08 2eyiA1 ILE 55 HG12 0.28 -0.02 -0.06 -0.04 1.49 1.65 2eyiA1 ILE 55 HG13 0.23 -0.00 0.01 -0.04 1.21 1.40 2eyiA1 ILE 55 HG23 0.09 0.01 -0.10 -0.04 0.93 0.89 2eyiA1 ILE 55 HD13 0.33 0.03 -0.17 -0.04 0.88 1.03 2eyiA1 GLU 56 H 0.01 0.09 -0.33 -0.55 8.60 7.82 2eyiA1 GLU 56 HA 0.08 0.21 0.72 -0.75 4.29 4.54 2eyiA1 GLU 56 HB2 0.04 0.16 0.13 -0.04 2.09 2.37 2eyiA1 GLU 56 HB3 0.04 -0.07 0.01 -0.04 1.99 1.93 2eyiA1 GLU 56 HG2 0.01 -0.08 -0.02 -0.04 2.34 2.20 2eyiA1 GLU 56 HG3 0.01 0.08 -0.13 -0.04 2.34 2.26 2eyiA1 GLU 57 H -0.04 0.20 -0.32 -0.55 8.60 7.90 2eyiA1 GLU 57 HA 0.01 0.28 0.94 -0.75 4.29 4.76 2eyiA1 GLU 57 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.06 2eyiA1 GLU 57 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 2eyiA1 GLU 57 HG2 -0.00 -0.15 -0.45 -0.04 2.34 1.69 2eyiA1 GLU 57 HG3 -0.01 0.02 -0.07 -0.04 2.34 2.23 2eyiA1 ASP 58 H -0.13 0.48 0.22 -0.55 8.40 8.42 2eyiA1 ASP 58 HA -0.08 0.17 0.49 -0.75 4.63 4.45 2eyiA1 ASP 58 HB2 -0.38 0.02 0.08 -0.04 2.71 2.39 2eyiA1 ASP 58 HB3 -0.22 0.07 0.18 -0.04 2.70 2.68 2eyiA1 PHE 59 H 0.03 0.16 -0.43 -0.55 8.34 7.54 2eyiA1 PHE 59 HA 0.02 0.07 0.81 -0.75 4.62 4.77 2eyiA1 PHE 59 HB2 0.04 0.10 -0.05 -0.04 3.15 3.20 2eyiA1 PHE 59 HB3 0.03 0.00 0.03 -0.04 3.06 3.09 2eyiA1 PHE 59 HD2 0.04 -0.02 -0.09 -0.04 7.28 7.17 2eyiA1 PHE 59 HE2 0.06 0.07 -0.22 -0.04 7.38 7.25 2eyiA1 PHE 59 HZ 0.08 0.07 -0.09 -0.04 7.32 7.33 2eyiA1 ARG 60 H 0.08 0.30 -0.16 -0.55 8.46 8.13 2eyiA1 ARG 60 HA 0.09 0.19 0.30 -0.75 4.34 4.16 2eyiA1 ARG 60 HB2 0.04 0.04 0.16 -0.04 1.90 2.09 2eyiA1 ARG 60 HB3 0.04 0.16 0.13 -0.04 1.80 2.09 2eyiA1 ARG 60 HG2 0.06 0.05 0.03 -0.04 1.67 1.76 2eyiA1 ARG 60 HG3 0.06 -0.21 -0.03 -0.04 1.67 1.44 2eyiA1 ARG 60 HD2 0.03 0.12 0.11 -0.04 3.22 3.44 2eyiA1 ARG 60 HD3 0.02 -0.04 0.13 -0.04 3.22 3.29 2eyiA1 ASP 61 H 0.06 0.07 -0.26 -0.55 8.40 7.73 2eyiA1 ASP 61 HA 0.05 0.20 0.75 -0.75 4.63 4.88 2eyiA1 ASP 61 HB2 0.04 0.06 0.13 -0.04 2.71 2.90 2eyiA1 ASP 61 HB3 0.03 0.05 0.03 -0.04 2.70 2.78 2eyiA1 GLY 62 H 0.10 0.35 -0.51 -0.55 8.43 7.82 2eyiA1 GLY 62 HA2 0.07 0.07 0.27 -0.51 4.01 3.91 2eyiA1 GLY 62 HA3 0.04 0.13 0.26 -0.51 4.01 3.94 2eyiA1 LEU 63 H 0.05 0.12 -0.60 -0.55 8.37 7.40 2eyiA1 LEU 63 HA 0.02 0.15 0.37 -0.75 4.35 4.14 2eyiA1 LEU 63 HB2 0.03 -0.09 0.06 -0.04 1.64 1.61 2eyiA1 LEU 63 HB3 0.01 0.09 -0.03 -0.04 1.64 1.67 2eyiA1 LEU 63 HG 0.03 0.04 -0.04 -0.04 1.64 1.63 2eyiA1 LEU 63 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 2eyiA1 LEU 63 HD23 0.00 0.03 -0.03 -0.04 0.89 0.86 2eyiA1 LYS 64 H 0.10 0.13 -0.05 -0.55 8.42 8.06 2eyiA1 LYS 64 HA 0.07 0.16 0.45 -0.75 4.32 4.25 2eyiA1 LYS 64 HB2 0.15 0.12 0.07 -0.04 1.87 2.18 2eyiA1 LYS 64 HB3 0.15 0.01 -0.04 -0.04 1.79 1.87 2eyiA1 LYS 64 HG2 0.02 0.07 -0.03 -0.04 1.46 1.48 2eyiA1 LYS 64 HG3 0.02 -0.07 0.03 -0.04 1.46 1.40 2eyiA1 LYS 64 HD2 -0.10 0.07 0.07 -0.04 1.69 1.69 2eyiA1 LYS 64 HD3 -0.07 -0.02 -0.12 -0.04 1.68 1.42 2eyiA1 LYS 64 HE2 -0.03 -0.04 0.03 -0.04 2.99 2.91 2eyiA1 LYS 64 HE3 -0.06 -0.02 0.08 -0.04 2.99 2.95 2eyiA1 LEU 65 H 0.19 0.03 -0.49 -0.55 8.37 7.55 2eyiA1 LEU 65 HA -0.19 0.07 0.43 -0.75 4.35 3.91 2eyiA1 LEU 65 HB2 -0.10 -0.07 0.07 -0.04 1.64 1.49 2eyiA1 LEU 65 HB3 -0.01 0.16 0.09 -0.04 1.64 1.85 2eyiA1 LEU 65 HG -0.11 0.05 -0.20 -0.04 1.64 1.34 2eyiA1 LEU 65 HD13 -0.47 -0.01 -0.01 -0.04 0.93 0.41 2eyiA1 LEU 65 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.74 2eyiA1 MET 66 H -0.00 0.52 -0.12 -0.55 8.47 8.32 2eyiA1 MET 66 HA -0.10 0.02 0.42 -0.75 4.52 4.10 2eyiA1 MET 66 HB2 -0.04 0.14 0.16 -0.04 2.15 2.37 2eyiA1 MET 66 HB3 -0.10 0.01 0.01 -0.04 2.03 1.92 2eyiA1 MET 66 HG2 -0.06 -0.07 -0.01 -0.04 2.63 2.46 2eyiA1 MET 66 HG3 -0.02 0.14 0.07 -0.04 2.56 2.71 2eyiA1 MET 66 HE3 -0.05 -0.00 -0.14 -0.04 2.10 1.86 2eyiA1 LEU 67 H -0.01 0.32 -0.22 -0.55 8.37 7.91 2eyiA1 LEU 67 HA -0.07 0.08 0.41 -0.75 4.35 4.02 2eyiA1 LEU 67 HB2 -0.01 0.04 0.10 -0.04 1.64 1.72 2eyiA1 LEU 67 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 2eyiA1 LEU 67 HG -0.03 -0.00 -0.17 -0.04 1.64 1.40 2eyiA1 LEU 67 HD13 -0.04 0.01 0.04 -0.04 0.93 0.90 2eyiA1 LEU 67 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.79 2eyiA1 LEU 68 H -0.00 0.47 -0.24 -0.55 8.37 8.05 2eyiA1 LEU 68 HA -0.06 0.04 0.37 -0.75 4.35 3.94 2eyiA1 LEU 68 HB2 0.09 -0.02 0.11 -0.04 1.64 1.77 2eyiA1 LEU 68 HB3 -0.05 0.09 0.17 -0.04 1.64 1.81 2eyiA1 LEU 68 HG -0.11 0.03 -0.28 -0.04 1.64 1.23 2eyiA1 LEU 68 HD13 -0.11 0.01 0.05 -0.04 0.93 0.84 2eyiA1 LEU 68 HD23 0.07 -0.03 -0.02 -0.04 0.89 0.86 2eyiA1 LEU 69 H -0.12 0.42 -0.27 -0.55 8.37 7.85 2eyiA1 LEU 69 HA -0.24 0.02 0.40 -0.75 4.35 3.78 2eyiA1 LEU 69 HB2 -0.21 0.11 0.12 -0.04 1.64 1.62 2eyiA1 LEU 69 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.49 2eyiA1 LEU 69 HG -0.10 0.16 0.07 -0.04 1.64 1.73 2eyiA1 LEU 69 HD13 0.06 -0.04 -0.04 -0.04 0.93 0.88 2eyiA1 LEU 69 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.76 2eyiA1 GLU 70 H -0.17 0.40 -0.23 -0.55 8.60 8.05 2eyiA1 GLU 70 HA -0.19 0.11 0.50 -0.75 4.29 3.95 2eyiA1 GLU 70 HB2 -0.11 0.07 0.15 -0.04 2.09 2.15 2eyiA1 GLU 70 HB3 -0.11 0.04 0.09 -0.04 1.99 1.97 2eyiA1 GLU 70 HG2 -0.24 -0.09 0.11 -0.04 2.34 2.08 2eyiA1 GLU 70 HG3 -0.19 0.35 0.11 -0.04 2.34 2.57 2eyiA1 VAL 71 H -0.13 0.38 -0.23 -0.55 8.24 7.70 2eyiA1 VAL 71 HA -0.08 0.09 0.46 -0.75 4.13 3.85 2eyiA1 VAL 71 HB -0.13 0.02 0.11 -0.04 2.12 2.08 2eyiA1 VAL 71 HG13 -0.05 0.05 -0.13 -0.04 0.97 0.79 2eyiA1 VAL 71 HG23 -0.06 0.04 -0.05 -0.04 0.95 0.83 2eyiA1 ILE 72 H -0.28 0.45 -0.01 -0.55 8.25 7.86 2eyiA1 ILE 72 HA -0.24 0.15 0.46 -0.75 4.18 3.79 2eyiA1 ILE 72 HB -0.45 -0.02 0.07 -0.04 1.89 1.45 2eyiA1 ILE 72 HG12 -0.45 0.15 0.14 -0.04 1.49 1.30 2eyiA1 ILE 72 HG13 -1.04 0.06 -0.19 -0.04 1.21 0.00 2eyiA1 ILE 72 HG23 -0.90 0.01 0.01 -0.04 0.93 0.01 2eyiA1 ILE 72 HD13 -0.57 -0.05 -0.09 -0.04 0.88 0.13 2eyiA1 SER 73 H -0.15 0.25 -0.39 -0.55 8.46 7.62 2eyiA1 SER 73 HA 0.14 0.17 0.85 -0.75 4.49 4.89 2eyiA1 SER 73 HB2 0.35 -0.06 0.04 -0.04 3.95 4.24 2eyiA1 SER 73 HB3 0.17 -0.05 0.03 -0.04 3.93 4.04 2eyiA1 GLY 74 H -0.04 0.40 -0.10 -0.55 8.43 8.14 2eyiA1 GLY 74 HA2 -0.02 0.08 0.36 -0.51 4.01 3.92 2eyiA1 GLY 74 HA3 0.01 0.06 0.52 -0.51 4.01 4.08 2eyiA1 GLU 75 H 0.01 0.05 -0.18 -0.55 8.60 7.93 2eyiA1 GLU 75 HA 0.01 0.19 0.89 -0.75 4.29 4.62 2eyiA1 GLU 75 HB2 0.14 -0.04 -0.13 -0.04 2.09 2.01 2eyiA1 GLU 75 HB3 0.08 -0.04 0.01 -0.04 1.99 2.00 2eyiA1 GLU 75 HG2 0.08 0.01 -0.11 -0.04 2.34 2.27 2eyiA1 GLU 75 HG3 0.12 0.17 -0.35 -0.04 2.34 2.24 2eyiA1 ARG 76 H -0.03 0.15 0.12 -0.55 8.46 8.15 2eyiA1 ARG 76 HA -0.11 0.13 0.83 -0.75 4.34 4.44 2eyiA1 ARG 76 HB2 -0.03 -0.05 0.12 -0.04 1.90 1.90 2eyiA1 ARG 76 HB3 -0.05 0.09 -0.03 -0.04 1.80 1.76 2eyiA1 ARG 76 HG2 -0.04 0.02 -0.12 -0.04 1.67 1.50 2eyiA1 ARG 76 HG3 -0.03 -0.03 -0.02 -0.04 1.67 1.55 2eyiA1 ARG 76 HD2 -0.06 0.01 0.02 -0.04 3.22 3.14 2eyiA1 ARG 76 HD3 -0.06 0.08 -0.08 -0.04 3.22 3.12 2eyiA1 LEU 77 H -0.19 0.13 0.09 -0.55 8.37 7.85 2eyiA1 LEU 77 HA -0.19 0.12 0.64 -0.75 4.35 4.17 2eyiA1 LEU 77 HB2 -0.23 0.02 0.05 -0.04 1.64 1.44 2eyiA1 LEU 77 HB3 -0.18 -0.05 0.07 -0.04 1.64 1.44 2eyiA1 LEU 77 HG -0.86 -0.00 -0.04 -0.04 1.64 0.70 2eyiA1 LEU 77 HD13 -0.89 0.01 -0.27 -0.04 0.93 -0.26 2eyiA1 LEU 77 HD23 -0.33 -0.01 -0.02 -0.04 0.89 0.49 2eyiA1 ALA 78 H -0.05 0.05 0.09 -0.55 8.40 7.93 2eyiA1 ALA 78 HA -0.03 0.04 0.33 -0.75 4.34 3.93 2eyiA1 ALA 78 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.40 2eyiA1 LYS 79 H -0.03 0.04 0.12 -0.55 8.42 8.00 2eyiA1 LYS 79 HA -0.04 0.15 0.45 -0.75 4.32 4.14 2eyiA1 LYS 79 HB2 -0.02 -0.04 0.13 -0.04 1.87 1.90 2eyiA1 LYS 79 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.69 2eyiA1 LYS 79 HG2 -0.02 -0.06 -0.00 -0.04 1.46 1.33 2eyiA1 LYS 79 HG3 -0.03 0.11 -0.01 -0.04 1.46 1.50 2eyiA1 LYS 79 HD2 -0.03 0.08 0.03 -0.04 1.69 1.73 2eyiA1 LYS 79 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.60 2eyiA1 LYS 79 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 2eyiA1 LYS 79 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 2eyiA1 PRO 80 HA -0.03 -0.01 0.46 -0.51 4.44 4.36 2eyiA1 PRO 80 HB2 -0.02 -0.01 0.00 -0.04 2.28 2.21 2eyiA1 PRO 80 HB3 -0.02 -0.02 0.05 -0.04 2.02 2.00 2eyiA1 PRO 80 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 2eyiA1 PRO 80 HG3 -0.04 0.08 0.04 -0.04 2.03 2.07 2eyiA1 PRO 80 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 2eyiA1 PRO 80 HD3 -0.04 0.26 0.25 -0.04 3.65 4.07 2eyiA1 GLU 81 H -0.04 0.07 0.16 -0.55 8.60 8.24 2eyiA1 GLU 81 HA -0.08 0.09 0.59 -0.75 4.29 4.13 2eyiA1 GLU 81 HB2 -0.09 -0.03 0.12 -0.04 2.09 2.04 2eyiA1 GLU 81 HB3 -0.24 0.04 0.07 -0.04 1.99 1.83 2eyiA1 GLU 81 HG2 -0.08 0.02 0.02 -0.04 2.34 2.26 2eyiA1 GLU 81 HG3 -0.05 0.05 0.03 -0.04 2.34 2.32 2eyiA1 ARG 82 H -0.11 0.09 0.17 -0.55 8.46 8.06 2eyiA1 ARG 82 HA -0.01 0.19 0.77 -0.75 4.34 4.53 2eyiA1 ARG 82 HB2 -0.03 -0.01 0.08 -0.04 1.90 1.89 2eyiA1 ARG 82 HB3 0.00 -0.08 0.09 -0.04 1.80 1.77 2eyiA1 ARG 82 HG2 -0.03 0.07 -0.03 -0.04 1.67 1.64 2eyiA1 ARG 82 HG3 -0.01 0.00 0.00 -0.04 1.67 1.62 2eyiA1 ARG 82 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.09 2eyiA1 ARG 82 HD3 -0.01 0.10 -0.23 -0.04 3.22 3.03 2eyiA1 GLY 83 H 0.06 0.11 0.06 -0.55 8.43 8.11 2eyiA1 GLY 83 HA2 0.13 -0.01 0.42 -0.51 4.01 4.04 2eyiA1 GLY 83 HA3 0.47 0.19 0.85 -0.51 4.01 5.00 2eyiA1 LYS 84 H 0.05 0.16 0.11 -0.55 8.42 8.19 2eyiA1 LYS 84 HA 0.05 0.22 0.65 -0.75 4.32 4.49 2eyiA1 LYS 84 HB2 0.01 -0.00 0.12 -0.04 1.87 1.96 2eyiA1 LYS 84 HB3 0.01 0.03 0.21 -0.04 1.79 1.99 2eyiA1 LYS 84 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 2eyiA1 LYS 84 HG3 0.03 0.05 -0.01 -0.04 1.46 1.49 2eyiA1 LYS 84 HD2 0.05 -0.26 -0.06 -0.04 1.69 1.38 2eyiA1 LYS 84 HD3 0.02 0.04 0.05 -0.04 1.68 1.75 2eyiA1 LYS 84 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 2eyiA1 LYS 84 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2eyiA1 MET 85 H -0.16 0.10 -0.58 -0.55 8.47 7.29 2eyiA1 MET 85 HA -0.11 0.16 0.58 -0.75 4.52 4.39 2eyiA1 MET 85 HB2 -0.96 0.01 0.06 -0.04 2.15 1.21 2eyiA1 MET 85 HB3 -0.29 -0.07 0.07 -0.04 2.03 1.70 2eyiA1 MET 85 HG2 -0.14 0.06 0.02 -0.04 2.63 2.53 2eyiA1 MET 85 HG3 -0.21 -0.05 -0.01 -0.04 2.56 2.25 2eyiA1 MET 85 HE3 -0.08 0.00 0.02 -0.04 2.10 2.00 2eyiA1 ARG 86 H -0.07 0.20 0.18 -0.55 8.46 8.21 2eyiA1 ARG 86 HA -0.01 0.13 0.38 -0.75 4.34 4.08 2eyiA1 ARG 86 HB2 -0.02 0.08 0.15 -0.04 1.90 2.07 2eyiA1 ARG 86 HB3 -0.03 -0.05 0.15 -0.04 1.80 1.83 2eyiA1 ARG 86 HG2 -0.01 0.03 -0.02 -0.04 1.67 1.63 2eyiA1 ARG 86 HG3 -0.00 -0.01 -0.31 -0.04 1.67 1.30 2eyiA1 ARG 86 HD2 0.01 -0.04 0.05 -0.04 3.22 3.20 2eyiA1 ARG 86 HD3 0.00 0.06 0.02 -0.04 3.22 3.26 2eyiA1 VAL 87 H -0.07 0.07 -0.22 -0.55 8.24 7.47 2eyiA1 VAL 87 HA 0.02 0.08 0.39 -0.75 4.13 3.87 2eyiA1 VAL 87 HB 0.06 0.06 -0.01 -0.04 2.12 2.19 2eyiA1 VAL 87 HG13 -0.01 0.01 0.02 -0.04 0.97 0.94 2eyiA1 VAL 87 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.83 2eyiA1 HIS 88 H -0.05 0.12 -0.28 -0.55 8.41 7.66 2eyiA1 HIS 88 HA 0.01 0.04 0.41 -0.75 4.63 4.33 2eyiA1 HIS 88 HB2 0.01 0.13 0.07 -0.04 3.26 3.43 2eyiA1 HIS 88 HB3 0.00 0.11 -0.10 -0.04 3.20 3.17 2eyiA1 HIS 88 HD2 0.00 -0.08 -0.12 -0.04 6.97 6.73 2eyiA1 HIS 88 HE1 0.00 -0.05 0.10 -0.04 7.75 7.76 2eyiA1 LYS 89 H 0.08 0.44 -0.13 -0.55 8.42 8.26 2eyiA1 LYS 89 HA 0.06 0.13 0.43 -0.75 4.32 4.19 2eyiA1 LYS 89 HB2 0.03 0.05 0.11 -0.04 1.87 2.02 2eyiA1 LYS 89 HB3 0.04 0.16 0.12 -0.04 1.79 2.07 2eyiA1 LYS 89 HG2 0.05 -0.05 0.06 -0.04 1.46 1.47 2eyiA1 LYS 89 HG3 0.04 0.11 -0.08 -0.04 1.46 1.49 2eyiA1 LYS 89 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.54 2eyiA1 LYS 89 HD3 0.03 0.03 -0.12 -0.04 1.68 1.58 2eyiA1 LYS 89 HE2 0.02 -0.08 -0.03 -0.04 2.99 2.86 2eyiA1 LYS 89 HE3 0.01 0.13 -0.17 -0.04 2.99 2.92 2eyiA1 ILE 90 H 0.04 0.45 -0.19 -0.55 8.25 8.01 2eyiA1 ILE 90 HA 0.03 -0.01 0.35 -0.75 4.18 3.79 2eyiA1 ILE 90 HB 0.03 0.14 0.11 -0.04 1.89 2.14 2eyiA1 ILE 90 HG12 0.02 -0.09 -0.07 -0.04 1.49 1.31 2eyiA1 ILE 90 HG13 0.02 0.23 0.09 -0.04 1.21 1.52 2eyiA1 ILE 90 HG23 0.02 -0.04 -0.11 -0.04 0.93 0.76 2eyiA1 ILE 90 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 2eyiA1 SER 91 H 0.06 0.41 -0.40 -0.55 8.46 7.98 2eyiA1 SER 91 HA 0.03 -0.02 0.42 -0.75 4.49 4.16 2eyiA1 SER 91 HB2 0.05 0.02 0.14 -0.04 3.95 4.12 2eyiA1 SER 91 HB3 0.04 0.24 0.25 -0.04 3.93 4.42 2eyiA1 ASN 92 H 0.04 0.58 0.00 -0.55 8.53 8.61 2eyiA1 ASN 92 HA 0.01 0.02 0.44 -0.75 4.76 4.47 2eyiA1 ASN 92 HB2 0.03 0.18 0.17 -0.04 2.88 3.22 2eyiA1 ASN 92 HB3 0.01 -0.09 0.00 -0.04 2.79 2.68 2eyiA1 ASN 92 HD21 0.02 0.16 -0.01 -0.04 7.03 7.15 2eyiA1 ASN 92 HD22 0.05 0.01 -0.06 -0.04 7.74 7.70 2eyiA1 VAL 93 H 0.03 0.67 -0.14 -0.55 8.24 8.25 2eyiA1 VAL 93 HA 0.02 0.01 0.43 -0.75 4.13 3.84 2eyiA1 VAL 93 HB 0.03 0.07 0.11 -0.04 2.12 2.29 2eyiA1 VAL 93 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.84 2eyiA1 VAL 93 HG23 0.04 0.06 -0.07 -0.04 0.95 0.94 2eyiA1 ASN 94 H 0.02 0.59 -0.21 -0.55 8.53 8.39 2eyiA1 ASN 94 HA 0.02 -0.06 0.46 -0.75 4.76 4.43 2eyiA1 ASN 94 HB2 0.02 0.20 0.19 -0.04 2.88 3.25 2eyiA1 ASN 94 HB3 0.02 -0.02 0.01 -0.04 2.79 2.76 2eyiA1 ASN 94 HD21 0.02 -0.14 -0.00 -0.04 7.03 6.87 2eyiA1 ASN 94 HD22 0.02 0.08 -0.08 -0.04 7.74 7.73 2eyiA1 LYS 95 H 0.02 0.45 -0.30 -0.55 8.42 8.03 2eyiA1 LYS 95 HA 0.03 0.02 0.45 -0.75 4.32 4.06 2eyiA1 LYS 95 HB2 0.00 0.22 0.17 -0.04 1.87 2.22 2eyiA1 LYS 95 HB3 0.00 -0.06 0.02 -0.04 1.79 1.70 2eyiA1 LYS 95 HG2 0.01 -0.07 0.02 -0.04 1.46 1.38 2eyiA1 LYS 95 HG3 0.01 0.34 0.08 -0.04 1.46 1.85 2eyiA1 LYS 95 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.55 2eyiA1 LYS 95 HD3 -0.01 -0.02 -0.12 -0.04 1.68 1.48 2eyiA1 LYS 95 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.86 2eyiA1 LYS 95 HE3 -0.01 -0.05 -0.12 -0.04 2.99 2.77 2eyiA1 ALA 96 H 0.02 0.41 -0.21 -0.55 8.40 8.07 2eyiA1 ALA 96 HA 0.05 0.06 0.44 -0.75 4.34 4.15 2eyiA1 ALA 96 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 2eyiA1 LEU 97 H 0.03 0.62 -0.03 -0.55 8.37 8.44 2eyiA1 LEU 97 HA 0.03 0.01 0.37 -0.75 4.35 4.00 2eyiA1 LEU 97 HB2 0.02 0.06 0.13 -0.04 1.64 1.80 2eyiA1 LEU 97 HB3 0.01 -0.04 0.00 -0.04 1.64 1.58 2eyiA1 LEU 97 HG 0.01 0.26 -0.04 -0.04 1.64 1.83 2eyiA1 LEU 97 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 2eyiA1 LEU 97 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.73 2eyiA1 ASP 98 H 0.05 0.62 -0.25 -0.55 8.40 8.27 2eyiA1 ASP 98 HA 0.02 -0.00 0.45 -0.75 4.63 4.34 2eyiA1 ASP 98 HB2 0.06 0.11 0.17 -0.04 2.71 3.01 2eyiA1 ASP 98 HB3 0.04 -0.04 0.03 -0.04 2.70 2.69 2eyiA1 PHE 99 H 0.19 0.46 -0.22 -0.55 8.34 8.21 2eyiA1 PHE 99 HA 0.01 0.03 0.40 -0.75 4.62 4.31 2eyiA1 PHE 99 HB2 -0.00 0.02 0.13 -0.04 3.15 3.26 2eyiA1 PHE 99 HB3 -0.01 0.09 0.18 -0.04 3.06 3.28 2eyiA1 PHE 99 HD2 0.01 -0.03 -0.09 -0.04 7.28 7.13 2eyiA1 PHE 99 HE2 0.00 0.04 -0.12 -0.04 7.38 7.27 2eyiA1 PHE 99 HZ 0.03 0.05 -0.12 -0.04 7.32 7.24 2eyiA1 ILE 100 H 0.12 0.56 -0.07 -0.55 8.25 8.31 2eyiA1 ILE 100 HA -0.07 0.09 0.36 -0.75 4.18 3.80 2eyiA1 ILE 100 HB 0.04 -0.05 -0.01 -0.04 1.89 1.82 2eyiA1 ILE 100 HG12 0.04 0.13 0.15 -0.04 1.49 1.78 2eyiA1 ILE 100 HG13 -0.00 0.08 -0.09 -0.04 1.21 1.15 2eyiA1 ILE 100 HG23 0.17 0.03 -0.01 -0.04 0.93 1.08 2eyiA1 ILE 100 HD13 0.00 -0.04 -0.08 -0.04 0.88 0.72 2eyiA1 ALA 101 H -0.03 0.40 -0.38 -0.55 8.40 7.85 2eyiA1 ALA 101 HA -0.07 0.09 0.47 -0.75 4.34 4.08 2eyiA1 ALA 101 HB3 -0.03 0.02 0.12 -0.04 1.41 1.47 2eyiA1 SER 102 H -0.12 0.47 -0.16 -0.55 8.46 8.10 2eyiA1 SER 102 HA -0.09 -0.01 0.40 -0.75 4.49 4.04 2eyiA1 SER 102 HB2 -0.09 -0.07 0.11 -0.04 3.95 3.85 2eyiA1 SER 102 HB3 -0.07 0.02 0.14 -0.04 3.93 3.98 2eyiA1 LYS 103 H -0.26 0.23 -0.52 -0.55 8.42 7.31 2eyiA1 LYS 103 HA -0.21 0.14 0.70 -0.75 4.32 4.20 2eyiA1 LYS 103 HB2 -0.23 -0.02 0.06 -0.04 1.87 1.64 2eyiA1 LYS 103 HB3 -0.26 -0.01 0.10 -0.04 1.79 1.58 2eyiA1 LYS 103 HG2 -0.95 0.11 -0.08 -0.04 1.46 0.50 2eyiA1 LYS 103 HG3 -0.46 -0.05 -0.07 -0.04 1.46 0.85 2eyiA1 LYS 103 HD2 -0.06 0.02 -0.00 -0.04 1.69 1.61 2eyiA1 LYS 103 HD3 -0.20 0.06 -0.04 -0.04 1.68 1.46 2eyiA1 LYS 103 HE2 -0.08 -0.02 -0.08 -0.04 2.99 2.77 2eyiA1 LYS 103 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.89 2eyiA1 GLY 104 H -0.15 0.41 -0.41 -0.55 8.43 7.73 2eyiA1 GLY 104 HA2 -0.12 0.01 0.26 -0.51 4.01 3.65 2eyiA1 GLY 104 HA3 -0.15 0.06 0.48 -0.51 4.01 3.89 2eyiA1 VAL 105 H -0.15 0.56 -0.00 -0.55 8.24 8.11 2eyiA1 VAL 105 HA -0.19 0.03 0.51 -0.75 4.13 3.72 2eyiA1 VAL 105 HB -0.07 -0.04 -0.13 -0.04 2.12 1.84 2eyiA1 VAL 105 HG13 -0.09 0.05 -0.27 -0.04 0.97 0.63 2eyiA1 VAL 105 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.83 2eyiA1 LYS 106 H -0.15 0.09 0.15 -0.55 8.42 7.96 2eyiA1 LYS 106 HA -0.08 0.05 0.33 -0.75 4.32 3.87 2eyiA1 LYS 106 HB2 -0.11 0.04 0.13 -0.04 1.87 1.89 2eyiA1 LYS 106 HB3 -0.11 -0.08 0.08 -0.04 1.79 1.64 2eyiA1 LYS 106 HG2 -0.04 0.08 -0.32 -0.04 1.46 1.14 2eyiA1 LYS 106 HG3 -0.05 0.00 0.04 -0.04 1.46 1.41 2eyiA1 LYS 106 HD2 -0.06 0.01 0.01 -0.04 1.69 1.61 2eyiA1 LYS 106 HD3 -0.04 -0.06 -0.04 -0.04 1.68 1.49 2eyiA1 LYS 106 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 2eyiA1 LYS 106 HE3 -0.02 0.02 0.00 -0.04 2.99 2.96 2eyiA1 LEU 107 H -0.04 0.14 0.18 -0.55 8.37 8.10 2eyiA1 LEU 107 HA -0.03 0.06 0.60 -0.75 4.35 4.24 2eyiA1 LEU 107 HB2 -0.02 0.02 0.18 -0.04 1.64 1.78 2eyiA1 LEU 107 HB3 -0.01 -0.12 0.02 -0.04 1.64 1.48 2eyiA1 LEU 107 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 2eyiA1 LEU 107 HD13 -0.04 0.07 0.03 -0.04 0.93 0.95 2eyiA1 LEU 107 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.85 2eyiA1 VAL 108 H -0.00 0.08 0.11 -0.55 8.24 7.88 2eyiA1 VAL 108 HA 0.01 0.24 0.78 -0.75 4.13 4.40 2eyiA1 VAL 108 HB 0.04 -0.02 0.12 -0.04 2.12 2.21 2eyiA1 VAL 108 HG13 0.01 0.03 -0.34 -0.04 0.97 0.64 2eyiA1 VAL 108 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 2eyiA1 SER 109 H 0.00 0.13 -0.03 -0.55 8.46 8.01 2eyiA1 SER 109 HA 0.01 0.06 0.27 -0.75 4.49 4.07 2eyiA1 SER 109 HB2 0.02 0.21 -0.06 -0.04 3.95 4.07 2eyiA1 SER 109 HB3 0.01 -0.04 0.16 -0.04 3.93 4.02 2eyiA1 ILE 110 H 0.01 -0.00 -0.13 -0.55 8.25 7.58 2eyiA1 ILE 110 HA 0.02 0.08 0.50 -0.75 4.18 4.03 2eyiA1 ILE 110 HB 0.01 0.00 0.03 -0.04 1.89 1.89 2eyiA1 ILE 110 HG12 0.01 -0.11 -0.13 -0.04 1.49 1.22 2eyiA1 ILE 110 HG13 0.01 0.05 -0.05 -0.04 1.21 1.18 2eyiA1 ILE 110 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 2eyiA1 ILE 110 HD13 0.04 0.05 -0.14 -0.04 0.88 0.78 2eyiA1 GLY 111 H 0.02 0.14 0.16 -0.55 8.43 8.20 2eyiA1 GLY 111 HA2 0.01 0.24 0.90 -0.51 4.01 4.66 2eyiA1 GLY 111 HA3 0.02 0.02 0.31 -0.51 4.01 3.84 2eyiA1 ALA 112 H 0.02 0.27 0.12 -0.55 8.40 8.25 2eyiA1 ALA 112 HA 0.02 0.10 0.33 -0.75 4.34 4.03 2eyiA1 ALA 112 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 2eyiA1 GLU 113 H 0.02 0.10 -0.17 -0.55 8.60 8.00 2eyiA1 GLU 113 HA 0.02 0.11 0.36 -0.75 4.29 4.03 2eyiA1 GLU 113 HB2 0.02 -0.05 0.05 -0.04 2.09 2.06 2eyiA1 GLU 113 HB3 0.02 0.07 -0.03 -0.04 1.99 2.00 2eyiA1 GLU 113 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 2eyiA1 GLU 113 HG3 0.01 0.04 0.02 -0.04 2.34 2.38 2eyiA1 GLU 114 H 0.02 0.10 -0.22 -0.55 8.60 7.95 2eyiA1 GLU 114 HA 0.02 0.08 0.38 -0.75 4.29 4.02 2eyiA1 GLU 114 HB2 0.03 0.09 0.12 -0.04 2.09 2.29 2eyiA1 GLU 114 HB3 0.03 -0.06 0.04 -0.04 1.99 1.95 2eyiA1 GLU 114 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 2eyiA1 GLU 114 HG3 0.02 0.03 0.03 -0.04 2.34 2.37 2eyiA1 ILE 115 H 0.03 0.40 -0.24 -0.55 8.25 7.89 2eyiA1 ILE 115 HA 0.06 -0.01 0.37 -0.75 4.18 3.84 2eyiA1 ILE 115 HB 0.04 0.12 0.10 -0.04 1.89 2.11 2eyiA1 ILE 115 HG12 0.03 0.13 -0.07 -0.04 1.49 1.54 2eyiA1 ILE 115 HG13 0.02 0.01 -0.12 -0.04 1.21 1.08 2eyiA1 ILE 115 HG23 0.06 0.00 -0.18 -0.04 0.93 0.77 2eyiA1 ILE 115 HD13 0.05 -0.01 -0.20 -0.04 0.88 0.67 2eyiA1 VAL 116 H 0.04 0.57 -0.05 -0.55 8.24 8.25 2eyiA1 VAL 116 HA 0.05 0.20 0.54 -0.75 4.13 4.17 2eyiA1 VAL 116 HB 0.03 0.02 0.12 -0.04 2.12 2.25 2eyiA1 VAL 116 HG13 0.03 0.00 -0.03 -0.04 0.97 0.93 2eyiA1 VAL 116 HG23 0.04 0.06 -0.10 -0.04 0.95 0.90 2eyiA1 ASP 117 H 0.03 0.35 -0.33 -0.55 8.40 7.91 2eyiA1 ASP 117 HA 0.02 0.12 0.63 -0.75 4.63 4.64 2eyiA1 ASP 117 HB2 0.02 -0.03 0.10 -0.04 2.71 2.76 2eyiA1 ASP 117 HB3 0.02 -0.04 0.15 -0.04 2.70 2.78 2eyiA1 GLY 118 H 0.05 0.37 -0.59 -0.55 8.43 7.71 2eyiA1 GLY 118 HA2 0.06 0.00 0.24 -0.51 4.01 3.80 2eyiA1 GLY 118 HA3 0.03 0.10 0.44 -0.51 4.01 4.08 2eyiA1 ASN 119 H 0.04 0.53 -0.07 -0.55 8.53 8.49 2eyiA1 ASN 119 HA 0.03 0.08 0.52 -0.75 4.76 4.63 2eyiA1 ASN 119 HB2 0.03 0.11 0.10 -0.04 2.88 3.08 2eyiA1 ASN 119 HB3 0.04 -0.05 0.09 -0.04 2.79 2.82 2eyiA1 ASN 119 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 2eyiA1 ASN 119 HD22 0.02 0.10 0.03 -0.04 7.74 7.85 2eyiA1 VAL 120 H 0.03 0.26 0.26 -0.55 8.24 8.24 2eyiA1 VAL 120 HA 0.07 0.09 0.30 -0.75 4.13 3.83 2eyiA1 VAL 120 HB 0.03 0.13 0.15 -0.04 2.12 2.39 2eyiA1 VAL 120 HG13 0.02 0.01 0.06 -0.04 0.97 1.02 2eyiA1 VAL 120 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.87 2eyiA1 LYS 121 H 0.03 0.14 -0.07 -0.55 8.42 7.97 2eyiA1 LYS 121 HA 0.04 0.06 0.35 -0.75 4.32 4.02 2eyiA1 LYS 121 HB2 0.02 0.04 0.10 -0.04 1.87 2.00 2eyiA1 LYS 121 HB3 0.03 -0.02 0.06 -0.04 1.79 1.81 2eyiA1 LYS 121 HG2 0.03 0.02 -0.19 -0.04 1.46 1.28 2eyiA1 LYS 121 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2eyiA1 LYS 121 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 2eyiA1 LYS 121 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 2eyiA1 LYS 121 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 2eyiA1 LYS 121 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2eyiA1 MET 122 H 0.05 0.10 -0.26 -0.55 8.47 7.81 2eyiA1 MET 122 HA 0.05 0.10 0.40 -0.75 4.52 4.31 2eyiA1 MET 122 HB2 0.05 0.10 -0.01 -0.04 2.15 2.25 2eyiA1 MET 122 HB3 0.04 -0.01 -0.07 -0.04 2.03 1.95 2eyiA1 MET 122 HG2 0.03 -0.05 -0.00 -0.04 2.63 2.57 2eyiA1 MET 122 HG3 0.03 -0.01 0.02 -0.04 2.56 2.56 2eyiA1 MET 122 HE3 0.02 0.09 0.17 -0.04 2.10 2.34 2eyiA1 THR 123 H 0.08 0.52 -0.21 -0.55 8.28 8.12 2eyiA1 THR 123 HA 0.08 0.03 0.38 -0.75 4.39 4.13 2eyiA1 THR 123 HB 0.13 0.03 0.05 -0.04 4.32 4.49 2eyiA1 THR 123 HG23 0.25 0.03 -0.10 -0.04 1.22 1.36 2eyiA1 LEU 124 H 0.13 0.69 -0.08 -0.55 8.37 8.57 2eyiA1 LEU 124 HA 0.33 0.03 0.38 -0.75 4.35 4.34 2eyiA1 LEU 124 HB2 0.13 0.10 0.08 -0.04 1.64 1.92 2eyiA1 LEU 124 HB3 0.29 -0.07 -0.03 -0.04 1.64 1.78 2eyiA1 LEU 124 HG 0.12 0.14 0.02 -0.04 1.64 1.87 2eyiA1 LEU 124 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 2eyiA1 LEU 124 HD23 0.19 -0.01 -0.15 -0.04 0.89 0.88 2eyiA1 GLY 125 H 0.12 0.46 -0.30 -0.55 8.43 8.17 2eyiA1 GLY 125 HA2 0.20 -0.02 0.38 -0.51 4.01 4.07 2eyiA1 GLY 125 HA3 0.11 0.08 0.28 -0.51 4.01 3.98 2eyiA1 MET 126 H 0.07 0.51 -0.21 -0.55 8.47 8.30 2eyiA1 MET 126 HA 0.01 0.03 0.42 -0.75 4.52 4.22 2eyiA1 MET 126 HB2 0.02 -0.05 0.06 -0.04 2.15 2.14 2eyiA1 MET 126 HB3 0.01 0.12 0.17 -0.04 2.03 2.30 2eyiA1 MET 126 HG2 -0.06 0.02 -0.34 -0.04 2.63 2.21 2eyiA1 MET 126 HG3 -0.02 -0.02 -0.05 -0.04 2.56 2.42 2eyiA1 MET 126 HE3 -0.13 -0.00 -0.04 -0.04 2.10 1.88 2eyiA1 ILE 127 H 0.03 0.59 -0.06 -0.55 8.25 8.26 2eyiA1 ILE 127 HA -0.10 0.04 0.38 -0.75 4.18 3.75 2eyiA1 ILE 127 HB 0.02 0.05 0.11 -0.04 1.89 2.02 2eyiA1 ILE 127 HG12 0.04 0.17 0.07 -0.04 1.49 1.73 2eyiA1 ILE 127 HG13 0.23 -0.06 -0.05 -0.04 1.21 1.30 2eyiA1 ILE 127 HG23 -0.12 -0.01 -0.08 -0.04 0.93 0.68 2eyiA1 ILE 127 HD13 -0.22 -0.01 -0.03 -0.04 0.88 0.58 2eyiA1 TRP 128 H 0.04 0.51 -0.34 -0.55 7.97 7.63 2eyiA1 TRP 128 HA -0.73 -0.01 0.38 -0.75 4.62 3.50 2eyiA1 TRP 128 HB2 -0.09 -0.02 0.09 -0.04 3.23 3.17 2eyiA1 TRP 128 HB3 -0.08 0.19 0.14 -0.04 3.23 3.44 2eyiA1 TRP 128 HD1 -0.02 0.05 -0.05 -0.04 7.22 7.16 2eyiA1 TRP 128 HE1 -0.02 0.01 -0.04 -0.04 10.20 10.10 2eyiA1 TRP 128 HE3 -0.53 0.03 0.04 -0.04 7.59 7.09 2eyiA1 TRP 128 HZ2 -0.06 0.00 -0.03 -0.04 7.44 7.32 2eyiA1 TRP 128 HZ3 -0.18 0.09 -0.03 -0.04 7.13 6.97 2eyiA1 TRP 128 HH2 -0.15 0.02 -0.02 -0.04 7.19 7.00 2eyiA1 THR 129 H -0.07 0.45 -0.15 -0.55 8.28 7.96 2eyiA1 THR 129 HA -0.50 -0.03 0.41 -0.75 4.39 3.51 2eyiA1 THR 129 HB -0.16 -0.03 0.06 -0.04 4.32 4.16 2eyiA1 THR 129 HG23 -0.05 0.05 0.04 -0.04 1.22 1.22 2eyiA1 ILE 130 H -0.18 0.37 -0.34 -0.55 8.25 7.55 2eyiA1 ILE 130 HA 0.06 0.05 0.46 -0.75 4.18 4.00 2eyiA1 ILE 130 HB -0.10 0.10 0.16 -0.04 1.89 2.01 2eyiA1 ILE 130 HG12 0.08 0.00 -0.02 -0.04 1.49 1.51 2eyiA1 ILE 130 HG13 -0.04 0.07 -0.01 -0.04 1.21 1.19 2eyiA1 ILE 130 HG23 0.11 0.00 -0.14 -0.04 0.93 0.86 2eyiA1 ILE 130 HD13 -0.06 -0.03 -0.10 -0.04 0.88 0.64 2eyiA1 ILE 131 H -0.49 0.59 -0.00 -0.55 8.25 7.79 2eyiA1 ILE 131 HA -0.77 0.07 0.39 -0.75 4.18 3.11 2eyiA1 ILE 131 HB -0.67 0.05 0.18 -0.04 1.89 1.41 2eyiA1 ILE 131 HG12 -2.94 0.02 -0.00 -0.04 1.49 -1.47 2eyiA1 ILE 131 HG13 -0.97 0.19 0.07 -0.04 1.21 0.46 2eyiA1 ILE 131 HG23 -0.62 -0.01 -0.15 -0.04 0.93 0.11 2eyiA1 ILE 131 HD13 -0.76 -0.04 -0.07 -0.04 0.88 -0.03 2eyiA1 LEU 132 H -0.89 0.70 -0.06 -0.55 8.37 7.57 2eyiA1 LEU 132 HA -0.60 -0.04 0.36 -0.75 4.35 3.32 2eyiA1 LEU 132 HB2 -1.51 0.06 0.12 -0.04 1.64 0.26 2eyiA1 LEU 132 HB3 -0.63 0.11 0.13 -0.04 1.64 1.21 2eyiA1 LEU 132 HG -0.36 -0.01 -0.03 -0.04 1.64 1.20 2eyiA1 LEU 132 HD13 -0.47 -0.03 0.02 -0.04 0.93 0.41 2eyiA1 LEU 132 HD23 -0.38 -0.01 -0.00 -0.04 0.89 0.46 2eyiA1 ARG 133 H -0.32 0.49 -0.22 -0.55 8.46 7.86 2eyiA1 ARG 133 HA -0.28 -0.02 0.56 -0.75 4.34 3.85 2eyiA1 ARG 133 HB2 -0.29 -0.10 0.15 -0.04 1.90 1.62 2eyiA1 ARG 133 HB3 -0.32 0.06 0.18 -0.04 1.80 1.68 2eyiA1 ARG 133 HG2 -0.62 -0.01 -0.21 -0.04 1.67 0.79 2eyiA1 ARG 133 HG3 -0.93 0.04 -0.34 -0.04 1.67 0.41 2eyiA1 ARG 133 HD2 -0.30 -0.15 0.09 -0.04 3.22 2.82 2eyiA1 ARG 133 HD3 -0.27 0.14 -0.14 -0.04 3.22 2.90 2eyiA1 PHE 134 H 0.06 0.59 0.06 -0.55 8.34 8.49 2eyiA1 PHE 134 HA -0.03 0.17 0.67 -0.75 4.62 4.67 2eyiA1 PHE 134 HB2 0.08 0.02 0.09 -0.04 3.15 3.30 2eyiA1 PHE 134 HB3 0.03 0.07 0.05 -0.04 3.06 3.17 2eyiA1 PHE 134 HD2 -0.03 0.16 0.06 -0.04 7.28 7.44 2eyiA1 PHE 134 HE2 -0.02 -0.04 -0.03 -0.04 7.38 7.25 2eyiA1 PHE 134 HZ -0.05 -0.04 -0.06 -0.04 7.32 7.13 2eyiA1 ALA 135 H 0.03 0.56 0.02 -0.55 8.40 8.47 2eyiA1 ALA 135 HA 0.21 0.30 1.03 -0.75 4.34 5.13 2eyiA1 ALA 135 HB3 0.33 -0.01 0.03 -0.04 1.41 1.72 2eyiA1 ILE 136 H -0.09 0.21 -0.09 -0.55 8.25 7.73 2eyiA1 ILE 136 HA -0.09 0.27 1.13 -0.75 4.18 4.73 2eyiA1 ILE 136 HB -0.23 0.10 0.16 -0.04 1.89 1.88 2eyiA1 ILE 136 HG12 -0.12 0.04 -0.15 -0.04 1.49 1.21 2eyiA1 ILE 136 HG13 -0.09 -0.00 -0.51 -0.04 1.21 0.57 2eyiA1 ILE 136 HG23 -0.13 -0.04 -0.26 -0.04 0.93 0.46 2eyiA1 ILE 136 HD13 -0.17 -0.03 -0.19 -0.04 0.88 0.44 2eyiA1 GLN 137 H -0.16 0.65 0.29 -0.55 8.47 8.71 2eyiA1 GLN 137 HA -0.11 -0.16 0.44 -0.75 4.36 3.78 2eyiA1 GLN 137 HB2 -0.18 -0.01 0.20 -0.04 2.15 2.12 2eyiA1 GLN 137 HB3 -0.16 0.23 0.24 -0.04 2.02 2.29 2eyiA1 GLN 137 HG2 -0.10 0.04 -0.15 -0.04 2.40 2.15 2eyiA1 GLN 137 HG3 -0.10 -0.13 0.09 -0.04 2.39 2.21 2eyiA1 GLN 137 HE21 -0.14 0.07 0.03 -0.04 6.97 6.90 2eyiA1 GLN 137 HE22 -0.12 -0.00 -0.02 -0.04 7.69 7.51 2eyiA1 ASP 138 H -0.06 0.21 -0.23 -0.55 8.40 7.77 2eyiA1 ASP 138 HA -0.04 0.08 0.43 -0.75 4.63 4.35 2eyiA1 ASP 138 HB2 0.02 0.06 -0.07 -0.04 2.71 2.68 2eyiA1 ASP 138 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 2eyiA1 ILE 139 H -0.09 0.35 -0.45 -0.55 8.25 7.50 2eyiA1 ILE 139 HA -0.10 0.05 0.39 -0.75 4.18 3.76 2eyiA1 ILE 139 HB -0.23 0.04 0.11 -0.04 1.89 1.78 2eyiA1 ILE 139 HG12 -0.70 0.02 -0.02 -0.04 1.49 0.75 2eyiA1 ILE 139 HG13 -0.20 0.00 -0.02 -0.04 1.21 0.94 2eyiA1 ILE 139 HG23 -0.53 -0.04 -0.32 -0.04 0.93 0.01 2eyiA1 ILE 139 HD13 -0.64 -0.00 0.06 -0.04 0.88 0.25 2eyiA1 SER 140 H 0.03 0.22 0.20 -0.55 8.46 8.36 2eyiA1 SER 140 HA 0.02 0.24 1.02 -0.75 4.49 5.01 2eyiA1 SER 140 HB2 0.06 -0.01 0.14 -0.04 3.95 4.10 2eyiA1 SER 140 HB3 0.04 -0.11 -0.03 -0.04 3.93 3.79 2eyiA1 VAL 141 H 0.06 0.90 0.23 -0.55 8.24 8.88 2eyiA1 VAL 141 HA 0.14 0.15 0.88 -0.75 4.13 4.55 2eyiA1 VAL 141 HB 0.15 -0.02 0.08 -0.04 2.12 2.29 2eyiA1 VAL 141 HG13 0.22 -0.00 -0.16 -0.04 0.97 0.99 2eyiA1 VAL 141 HG23 0.26 -0.00 -0.28 -0.04 0.95 0.88 2eyiA1 GLU 142 H 0.09 0.21 0.10 -0.55 8.60 8.45 2eyiA1 GLU 142 HA 0.06 0.05 0.34 -0.75 4.29 3.98 2eyiA1 GLU 142 HB2 0.07 0.13 -0.14 -0.04 2.09 2.11 2eyiA1 GLU 142 HB3 0.05 0.01 0.21 -0.04 1.99 2.22 2eyiA1 GLU 142 HG2 0.06 0.02 0.04 -0.04 2.34 2.42 2eyiA1 GLU 142 HG3 0.09 -0.03 -0.07 -0.04 2.34 2.29 2eyiA1 GLU 143 H 0.05 0.08 -0.23 -0.55 8.60 7.96 2eyiA1 GLU 143 HA 0.03 0.00 0.23 -0.75 4.29 3.80 2eyiA1 GLU 143 HB2 0.03 0.33 0.18 -0.04 2.09 2.59 2eyiA1 GLU 143 HB3 0.02 -0.05 0.16 -0.04 1.99 2.08 2eyiA1 GLU 143 HG2 0.02 -0.00 -0.05 -0.04 2.34 2.27 2eyiA1 GLU 143 HG3 0.03 -0.12 -0.39 -0.04 2.34 1.82 2eyiA1 THR 144 H 0.05 0.50 -0.57 -0.55 8.28 7.72 2eyiA1 THR 144 HA 0.03 0.11 0.79 -0.75 4.39 4.56 2eyiA1 THR 144 HB 0.07 0.11 0.05 -0.04 4.32 4.51 2eyiA1 THR 144 HG23 0.06 -0.02 -0.27 -0.04 1.22 0.95 2eyiA1 SER 145 H 0.02 0.14 0.13 -0.55 8.46 8.21 2eyiA1 SER 145 HA 0.00 0.36 1.07 -0.75 4.49 5.17 2eyiA1 SER 145 HB2 -0.02 0.21 0.15 -0.04 3.95 4.25 2eyiA1 SER 145 HB3 0.00 -0.04 -0.20 -0.04 3.93 3.65 2eyiA1 ALA 146 H -0.05 0.64 0.24 -0.55 8.40 8.69 2eyiA1 ALA 146 HA -0.08 0.38 0.33 -0.75 4.34 4.22 2eyiA1 ALA 146 HB3 -0.04 0.02 0.12 -0.04 1.41 1.46 2eyiA1 LYS 147 H -0.01 0.16 0.16 -0.55 8.42 8.17 2eyiA1 LYS 147 HA 0.04 0.08 0.37 -0.75 4.32 4.05 2eyiA1 LYS 147 HB2 0.04 0.03 0.12 -0.04 1.87 2.01 2eyiA1 LYS 147 HB3 0.09 0.01 0.13 -0.04 1.79 1.98 2eyiA1 LYS 147 HG2 0.30 0.02 -0.27 -0.04 1.46 1.47 2eyiA1 LYS 147 HG3 0.20 -0.01 -0.01 -0.04 1.46 1.60 2eyiA1 LYS 147 HD2 0.17 0.00 -0.01 -0.04 1.69 1.81 2eyiA1 LYS 147 HD3 0.16 0.03 -0.03 -0.04 1.68 1.81 2eyiA1 LYS 147 HE2 0.32 0.02 -0.06 -0.04 2.99 3.23 2eyiA1 LYS 147 HE3 0.40 -0.03 -0.04 -0.04 2.99 3.27 2eyiA1 GLU 148 H 0.07 0.22 -0.10 -0.55 8.60 8.25 2eyiA1 GLU 148 HA 0.13 0.02 0.38 -0.75 4.29 4.07 2eyiA1 GLU 148 HB2 0.06 0.19 0.10 -0.04 2.09 2.40 2eyiA1 GLU 148 HB3 0.07 0.02 0.01 -0.04 1.99 2.04 2eyiA1 GLU 148 HG2 0.05 0.04 0.04 -0.04 2.34 2.44 2eyiA1 GLU 148 HG3 0.08 -0.02 0.02 -0.04 2.34 2.38 2eyiA1 GLY 149 H 0.05 0.38 -0.82 -0.55 8.43 7.50 2eyiA1 GLY 149 HA2 0.09 0.06 0.21 -0.51 4.01 3.86 2eyiA1 GLY 149 HA3 0.03 0.16 -0.14 -0.51 4.01 3.55 2eyiA1 LEU 150 H 0.07 0.55 -0.23 -0.55 8.37 8.21 2eyiA1 LEU 150 HA 0.06 0.07 0.32 -0.75 4.35 4.05 2eyiA1 LEU 150 HB2 -0.08 0.08 0.02 -0.04 1.64 1.62 2eyiA1 LEU 150 HB3 0.23 0.04 0.06 -0.04 1.64 1.93 2eyiA1 LEU 150 HG 0.51 -0.06 -0.28 -0.04 1.64 1.77 2eyiA1 LEU 150 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.84 2eyiA1 LEU 150 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.57 2eyiA1 LEU 151 H 0.32 0.48 -0.31 -0.55 8.37 8.32 2eyiA1 LEU 151 HA 0.15 -0.01 0.29 -0.75 4.35 4.02 2eyiA1 LEU 151 HB2 0.12 -0.01 -0.00 -0.04 1.64 1.71 2eyiA1 LEU 151 HB3 0.11 0.14 0.04 -0.04 1.64 1.89 2eyiA1 LEU 151 HG -0.04 0.04 -0.32 -0.04 1.64 1.28 2eyiA1 LEU 151 HD13 -0.46 -0.06 -0.26 -0.04 0.93 0.10 2eyiA1 LEU 151 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.66 2eyiA1 LEU 152 H 0.16 0.51 -0.23 -0.55 8.37 8.27 2eyiA1 LEU 152 HA 0.08 -0.00 0.34 -0.75 4.35 4.02 2eyiA1 LEU 152 HB2 0.09 0.04 0.09 -0.04 1.64 1.82 2eyiA1 LEU 152 HB3 0.15 0.11 0.08 -0.04 1.64 1.95 2eyiA1 LEU 152 HG 0.11 -0.02 -0.20 -0.04 1.64 1.49 2eyiA1 LEU 152 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 2eyiA1 LEU 152 HD23 0.08 0.02 -0.06 -0.04 0.89 0.89 2eyiA1 TRP 153 H 0.39 0.58 -0.30 -0.55 7.97 8.09 2eyiA1 TRP 153 HA 0.15 0.01 0.37 -0.75 4.62 4.39 2eyiA1 TRP 153 HB2 0.23 0.03 0.04 -0.04 3.23 3.49 2eyiA1 TRP 153 HB3 0.23 0.13 0.11 -0.04 3.23 3.66 2eyiA1 TRP 153 HD1 0.26 -0.02 -0.00 -0.04 7.22 7.41 2eyiA1 TRP 153 HE1 0.19 0.07 -0.04 -0.04 10.20 10.38 2eyiA1 TRP 153 HE3 0.33 0.06 -0.09 -0.04 7.59 7.85 2eyiA1 TRP 153 HZ2 0.17 0.08 -0.08 -0.04 7.44 7.57 2eyiA1 TRP 153 HZ3 0.35 -0.06 -0.10 -0.04 7.13 7.29 2eyiA1 TRP 153 HH2 0.48 0.01 -0.25 -0.04 7.19 7.39 2eyiA1 CYS 154 H 0.45 0.49 -0.23 -0.55 8.50 8.67 2eyiA1 CYS 154 HA -0.19 0.02 0.35 -0.75 4.58 4.01 2eyiA1 CYS 154 HB2 0.23 0.16 0.10 -0.04 2.97 3.42 2eyiA1 CYS 154 HB3 0.24 -0.12 -0.07 -0.04 2.97 2.98 2eyiA1 GLN 155 H 0.03 0.55 -0.20 -0.55 8.47 8.30 2eyiA1 GLN 155 HA -0.10 -0.05 0.41 -0.75 4.36 3.87 2eyiA1 GLN 155 HB2 -0.00 0.09 0.12 -0.04 2.15 2.31 2eyiA1 GLN 155 HB3 -0.05 -0.03 0.01 -0.04 2.02 1.91 2eyiA1 GLN 155 HG2 -0.10 0.09 0.00 -0.04 2.40 2.36 2eyiA1 GLN 155 HG3 -0.03 0.17 -0.02 -0.04 2.39 2.46 2eyiA1 GLN 155 HE21 -0.04 -0.09 -0.04 -0.04 6.97 6.76 2eyiA1 GLN 155 HE22 -0.09 0.43 0.08 -0.04 7.69 8.06 2eyiA1 ARG 156 H -0.04 0.66 -0.10 -0.55 8.46 8.43 2eyiA1 ARG 156 HA -0.05 0.01 0.46 -0.75 4.34 4.00 2eyiA1 ARG 156 HB2 -0.04 0.10 0.17 -0.04 1.90 2.09 2eyiA1 ARG 156 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.70 2eyiA1 ARG 156 HG2 0.03 0.10 0.03 -0.04 1.67 1.79 2eyiA1 ARG 156 HG3 0.07 -0.06 -0.05 -0.04 1.67 1.58 2eyiA1 ARG 156 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2eyiA1 ARG 156 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 2eyiA1 LYS 157 H -0.31 0.61 -0.09 -0.55 8.42 8.07 2eyiA1 LYS 157 HA -0.21 0.07 0.45 -0.75 4.32 3.88 2eyiA1 LYS 157 HB2 -0.59 0.01 0.08 -0.04 1.87 1.33 2eyiA1 LYS 157 HB3 -0.37 -0.02 0.02 -0.04 1.79 1.38 2eyiA1 LYS 157 HG2 -0.92 0.16 0.08 -0.04 1.46 0.74 2eyiA1 LYS 157 HG3 -1.27 -0.04 -0.03 -0.04 1.46 0.08 2eyiA1 LYS 157 HD2 -0.38 0.02 -0.01 -0.04 1.69 1.29 2eyiA1 LYS 157 HD3 -0.23 -0.02 -0.06 -0.04 1.68 1.33 2eyiA1 LYS 157 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.91 2eyiA1 LYS 157 HE3 0.41 0.03 -0.02 -0.04 2.99 3.37 2eyiA1 THR 158 H -0.16 0.43 -0.28 -0.55 8.28 7.73 2eyiA1 THR 158 HA 0.02 0.14 0.73 -0.75 4.39 4.53 2eyiA1 THR 158 HB -0.16 -0.13 0.08 -0.04 4.32 4.07 2eyiA1 THR 158 HG23 -0.25 -0.02 -0.09 -0.04 1.22 0.82 2eyiA1 ALA 159 H -0.05 0.29 -0.47 -0.55 8.40 7.62 2eyiA1 ALA 159 HA -0.05 -0.00 0.35 -0.75 4.34 3.89 2eyiA1 ALA 159 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 2eyiA1 PRO 160 HA -0.14 0.06 0.46 -0.51 4.44 4.31 2eyiA1 PRO 160 HB2 -0.52 0.00 -0.07 -0.04 2.28 1.65 2eyiA1 PRO 160 HB3 -0.23 -0.03 0.07 -0.04 2.02 1.78 2eyiA1 PRO 160 HG2 -0.12 0.08 0.02 -0.04 2.03 1.97 2eyiA1 PRO 160 HG3 -0.10 -0.01 -0.00 -0.04 2.03 1.87 2eyiA1 PRO 160 HD2 0.06 0.17 -0.23 -0.04 3.68 3.65 2eyiA1 PRO 160 HD3 -0.04 0.17 -0.04 -0.04 3.65 3.69 2eyiA1 TYR 161 H 0.12 0.47 -0.40 -0.55 8.29 7.93 2eyiA1 TYR 161 HA -0.13 -0.01 0.60 -0.75 4.56 4.27 2eyiA1 TYR 161 HB2 -0.14 0.16 0.14 -0.04 3.06 3.18 2eyiA1 TYR 161 HB3 -0.11 -0.17 -0.04 -0.04 2.98 2.62 2eyiA1 TYR 161 HD2 -0.60 0.01 -0.03 -0.04 7.15 6.48 2eyiA1 TYR 161 HE2 -0.58 0.09 -0.01 -0.04 6.85 6.30 2eyiA1 LYS 162 H -0.04 0.17 0.22 -0.55 8.42 8.21 2eyiA1 LYS 162 HA -0.02 0.16 0.34 -0.75 4.32 4.05 2eyiA1 LYS 162 HB2 0.00 -0.07 0.09 -0.04 1.87 1.86 2eyiA1 LYS 162 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 2eyiA1 LYS 162 HG2 -0.04 0.04 0.06 -0.04 1.46 1.47 2eyiA1 LYS 162 HG3 -0.06 0.11 0.15 -0.04 1.46 1.61 2eyiA1 LYS 162 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.64 2eyiA1 LYS 162 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.61 2eyiA1 LYS 162 HE2 -0.04 0.01 0.03 -0.04 2.99 2.95 2eyiA1 LYS 162 HE3 -0.06 0.04 0.05 -0.04 2.99 2.98 2eyiA1 ASN 163 H 0.10 0.04 -0.30 -0.55 8.53 7.82 2eyiA1 ASN 163 HA -0.00 0.23 0.80 -0.75 4.76 5.04 2eyiA1 ASN 163 HB2 0.01 -0.06 0.16 -0.04 2.88 2.94 2eyiA1 ASN 163 HB3 0.03 0.01 0.01 -0.04 2.79 2.79 2eyiA1 ASN 163 HD21 0.06 0.08 -0.06 -0.04 7.03 7.07 2eyiA1 ASN 163 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.66 2eyiA1 VAL 164 H 0.00 0.62 -0.41 -0.55 8.24 7.91 2eyiA1 VAL 164 HA -0.11 0.05 0.82 -0.75 4.13 4.13 2eyiA1 VAL 164 HB -0.04 0.25 0.02 -0.04 2.12 2.32 2eyiA1 VAL 164 HG13 -0.29 -0.04 -0.16 -0.04 0.97 0.45 2eyiA1 VAL 164 HG23 -0.04 -0.06 -0.35 -0.04 0.95 0.47 2eyiA1 ASN 165 H -0.21 0.11 -0.07 -0.55 8.53 7.82 2eyiA1 ASN 165 HA -0.14 0.23 0.56 -0.75 4.76 4.66 2eyiA1 ASN 165 HB2 -0.09 0.15 -0.16 -0.04 2.88 2.74 2eyiA1 ASN 165 HB3 -0.11 -0.09 0.06 -0.04 2.79 2.60 2eyiA1 ASN 165 HD21 -0.06 -0.01 -0.06 -0.04 7.03 6.85 2eyiA1 ASN 165 HD22 -0.07 -0.02 -0.04 -0.04 7.74 7.57 2eyiA1 ILE 166 H -0.26 0.26 -0.05 -0.55 8.25 7.65 2eyiA1 ILE 166 HA -0.48 -0.06 0.55 -0.75 4.18 3.43 2eyiA1 ILE 166 HB -0.25 0.08 -0.02 -0.04 1.89 1.67 2eyiA1 ILE 166 HG12 -0.46 0.01 -0.07 -0.04 1.49 0.93 2eyiA1 ILE 166 HG13 -0.56 0.10 -0.13 -0.04 1.21 0.58 2eyiA1 ILE 166 HG23 -0.28 -0.01 -0.16 -0.04 0.93 0.45 2eyiA1 ILE 166 HD13 -1.56 -0.03 -0.11 -0.04 0.88 -0.85 2eyiA1 GLN 167 H -0.27 -0.07 0.27 -0.55 8.47 7.85 2eyiA1 GLN 167 HA -0.12 0.25 0.77 -0.75 4.36 4.50 2eyiA1 GLN 167 HB2 -0.13 -0.06 0.01 -0.04 2.15 1.93 2eyiA1 GLN 167 HB3 -0.08 -0.02 0.10 -0.04 2.02 1.98 2eyiA1 GLN 167 HG2 -0.12 0.07 -0.56 -0.04 2.40 1.74 2eyiA1 GLN 167 HG3 -0.08 -0.02 -0.10 -0.04 2.39 2.15 2eyiA1 GLN 167 HE21 -0.06 -0.01 -0.04 -0.04 6.97 6.82 2eyiA1 GLN 167 HE22 -0.08 -0.02 -0.18 -0.04 7.69 7.37 2eyiA1 ASN 168 H -0.24 0.13 0.21 -0.55 8.53 8.09 2eyiA1 ASN 168 HA -0.18 0.20 0.44 -0.75 4.76 4.47 2eyiA1 ASN 168 HB2 -0.49 -0.12 0.14 -0.04 2.88 2.37 2eyiA1 ASN 168 HB3 -0.18 0.30 -0.04 -0.04 2.79 2.83 2eyiA1 ASN 168 HD21 -0.17 0.02 -0.06 -0.04 7.03 6.78 2eyiA1 ASN 168 HD22 -0.14 0.21 -0.18 -0.04 7.74 7.59 2eyiA1 PHE 169 H 0.12 0.19 0.06 -0.55 8.34 8.15 2eyiA1 PHE 169 HA 0.36 0.27 0.82 -0.75 4.62 5.31 2eyiA1 PHE 169 HB2 0.15 -0.03 0.11 -0.04 3.15 3.33 2eyiA1 PHE 169 HB3 0.06 0.03 0.21 -0.04 3.06 3.31 2eyiA1 PHE 169 HD2 -0.01 -0.02 -0.09 -0.04 7.28 7.11 2eyiA1 PHE 169 HE2 0.12 0.08 -0.12 -0.04 7.38 7.42 2eyiA1 PHE 169 HZ 0.16 0.01 -0.31 -0.04 7.32 7.14 2eyiA1 HIS 170 H -0.09 -0.04 -0.41 -0.55 8.41 7.32 2eyiA1 HIS 170 HA 0.22 0.24 0.57 -0.75 4.63 4.91 2eyiA1 HIS 170 HB2 0.10 0.11 0.07 -0.04 3.26 3.51 2eyiA1 HIS 170 HB3 0.12 0.13 -0.05 -0.04 3.20 3.35 2eyiA1 HIS 170 HD2 0.15 -0.03 -0.16 -0.04 6.97 6.89 2eyiA1 HIS 170 HE1 0.04 0.11 0.01 -0.04 7.75 7.87 2eyiA1 ILE 171 H 0.41 0.18 0.13 -0.55 8.25 8.42 2eyiA1 ILE 171 HA 0.14 0.19 0.43 -0.75 4.18 4.19 2eyiA1 ILE 171 HB 0.11 -0.05 0.11 -0.04 1.89 2.02 2eyiA1 ILE 171 HG12 0.13 0.26 0.20 -0.04 1.49 2.04 2eyiA1 ILE 171 HG13 0.40 -0.14 0.17 -0.04 1.21 1.60 2eyiA1 ILE 171 HG23 0.03 0.04 -0.03 -0.04 0.93 0.93 2eyiA1 ILE 171 HD13 0.12 0.01 0.04 -0.04 0.88 1.01 2eyiA1 SER 172 H -0.11 -0.06 -0.33 -0.55 8.46 7.41 2eyiA1 SER 172 HA -0.21 0.17 0.36 -0.75 4.49 4.06 2eyiA1 SER 172 HB2 -0.43 0.10 0.02 -0.04 3.95 3.60 2eyiA1 SER 172 HB3 -0.64 0.07 0.11 -0.04 3.93 3.43 2eyiA1 TRP 173 H 0.19 0.48 -0.49 -0.55 7.97 7.61 2eyiA1 TRP 173 HA -0.20 0.09 0.87 -0.75 4.62 4.63 2eyiA1 TRP 173 HB2 0.02 0.14 -0.08 -0.04 3.23 3.27 2eyiA1 TRP 173 HB3 -0.44 -0.05 0.03 -0.04 3.23 2.73 2eyiA1 TRP 173 HD1 -0.05 -0.15 -0.28 -0.04 7.22 6.70 2eyiA1 TRP 173 HE1 -0.25 0.33 0.16 -0.04 10.20 10.40 2eyiA1 TRP 173 HE3 -1.65 -0.14 -0.11 -0.04 7.59 5.65 2eyiA1 TRP 173 HZ2 -0.07 0.04 -0.10 -0.04 7.44 7.27 2eyiA1 TRP 173 HZ3 -0.36 0.09 -0.48 -0.04 7.13 6.35 2eyiA1 TRP 173 HH2 -0.02 0.10 -0.10 -0.04 7.19 7.13 2eyiA1 LYS 174 H 0.11 0.42 -0.10 -0.55 8.42 8.30 2eyiA1 LYS 174 HA 0.19 0.04 0.27 -0.75 4.32 4.07 2eyiA1 LYS 174 HB2 0.06 0.07 0.15 -0.04 1.87 2.11 2eyiA1 LYS 174 HB3 0.07 0.05 0.01 -0.04 1.79 1.87 2eyiA1 LYS 174 HG2 0.13 0.06 0.02 -0.04 1.46 1.62 2eyiA1 LYS 174 HG3 0.14 -0.11 0.06 -0.04 1.46 1.51 2eyiA1 LYS 174 HD2 0.09 0.04 0.05 -0.04 1.69 1.82 2eyiA1 LYS 174 HD3 0.06 -0.07 0.11 -0.04 1.68 1.74 2eyiA1 LYS 174 HE2 0.05 -0.13 0.03 -0.04 2.99 2.89 2eyiA1 LYS 174 HE3 0.05 0.30 0.05 -0.04 2.99 3.36 2eyiA1 ASP 175 H 0.01 0.14 -0.24 -0.55 8.40 7.76 2eyiA1 ASP 175 HA 0.03 0.19 0.71 -0.75 4.63 4.81 2eyiA1 ASP 175 HB2 -0.01 0.11 0.24 -0.04 2.71 3.01 2eyiA1 ASP 175 HB3 -0.01 0.06 0.11 -0.04 2.70 2.82 2eyiA1 GLY 176 H 0.14 0.43 -0.46 -0.55 8.43 7.99 2eyiA1 GLY 176 HA2 0.37 0.05 0.27 -0.51 4.01 4.20 2eyiA1 GLY 176 HA3 0.10 0.10 0.29 -0.51 4.01 4.00 2eyiA1 LEU 177 H 0.00 0.17 -0.60 -0.55 8.37 7.39 2eyiA1 LEU 177 HA 0.03 0.10 0.34 -0.75 4.35 4.07 2eyiA1 LEU 177 HB2 -0.04 0.03 -0.01 -0.04 1.64 1.58 2eyiA1 LEU 177 HB3 0.07 0.04 -0.10 -0.04 1.64 1.60 2eyiA1 LEU 177 HG -0.05 0.08 -0.10 -0.04 1.64 1.53 2eyiA1 LEU 177 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.80 2eyiA1 LEU 177 HD23 -0.22 -0.01 -0.19 -0.04 0.89 0.44 2eyiA1 GLY 178 H -0.15 0.08 -0.21 -0.55 8.43 7.61 2eyiA1 GLY 178 HA2 -0.30 0.13 0.33 -0.51 4.01 3.66 2eyiA1 GLY 178 HA3 -0.66 0.07 0.22 -0.51 4.01 3.12 2eyiA1 PHE 179 H 0.16 0.09 -0.32 -0.55 8.34 7.72 2eyiA1 PHE 179 HA 0.31 0.09 0.37 -0.75 4.62 4.63 2eyiA1 PHE 179 HB2 0.25 0.13 0.08 -0.04 3.15 3.57 2eyiA1 PHE 179 HB3 0.34 0.03 -0.04 -0.04 3.06 3.35 2eyiA1 PHE 179 HD2 -0.06 0.04 -0.01 -0.04 7.28 7.20 2eyiA1 PHE 179 HE2 -0.02 0.04 -0.07 -0.04 7.38 7.29 2eyiA1 PHE 179 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.19 2eyiA1 CYS 180 H 0.29 0.37 -0.18 -0.55 8.50 8.43 2eyiA1 CYS 180 HA 0.30 0.04 0.37 -0.75 4.58 4.54 2eyiA1 CYS 180 HB2 0.18 0.04 0.11 -0.04 2.97 3.26 2eyiA1 CYS 180 HB3 0.22 -0.03 -0.04 -0.04 2.97 3.08 2eyiA1 ALA 181 H 0.09 0.68 -0.17 -0.55 8.40 8.45 2eyiA1 ALA 181 HA -0.65 -0.01 0.40 -0.75 4.34 3.34 2eyiA1 ALA 181 HB3 -0.74 0.01 0.04 -0.04 1.41 0.68 2eyiA1 LEU 182 H 0.10 0.47 -0.20 -0.55 8.37 8.19 2eyiA1 LEU 182 HA 0.01 0.06 0.33 -0.75 4.35 4.00 2eyiA1 LEU 182 HB2 0.46 0.09 0.13 -0.04 1.64 2.28 2eyiA1 LEU 182 HB3 0.58 0.00 -0.07 -0.04 1.64 2.11 2eyiA1 LEU 182 HG 0.24 0.10 0.02 -0.04 1.64 1.96 2eyiA1 LEU 182 HD13 0.51 -0.04 -0.06 -0.04 0.93 1.31 2eyiA1 LEU 182 HD23 -0.20 -0.00 -0.04 -0.04 0.89 0.60 2eyiA1 ILE 183 H 0.34 0.36 -0.31 -0.55 8.25 8.09 2eyiA1 ILE 183 HA 0.32 0.07 0.43 -0.75 4.18 4.24 2eyiA1 ILE 183 HB 0.30 0.08 0.11 -0.04 1.89 2.33 2eyiA1 ILE 183 HG12 0.46 0.00 -0.03 -0.04 1.49 1.88 2eyiA1 ILE 183 HG13 0.68 0.11 0.04 -0.04 1.21 2.00 2eyiA1 ILE 183 HG23 0.21 0.00 -0.18 -0.04 0.93 0.92 2eyiA1 ILE 183 HD13 0.39 -0.04 -0.04 -0.04 0.88 1.16 2eyiA1 HIS 184 H 0.19 0.60 -0.05 -0.55 8.41 8.61 2eyiA1 HIS 184 HA 0.06 0.02 0.16 -0.75 4.63 4.12 2eyiA1 HIS 184 HB2 0.13 -0.02 0.09 -0.04 3.26 3.42 2eyiA1 HIS 184 HB3 -0.12 0.04 0.09 -0.04 3.20 3.17 2eyiA1 HIS 184 HD2 0.13 0.31 0.23 -0.04 6.97 7.60 2eyiA1 HIS 184 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 2eyiA1 ARG 185 H -0.01 0.55 -0.36 -0.55 8.46 8.10 2eyiA1 ARG 185 HA 0.00 -0.03 0.39 -0.75 4.34 3.94 2eyiA1 ARG 185 HB2 -0.03 0.04 0.10 -0.04 1.90 1.97 2eyiA1 ARG 185 HB3 -0.17 0.11 0.12 -0.04 1.80 1.82 2eyiA1 ARG 185 HG2 -0.37 -0.08 0.04 -0.04 1.67 1.22 2eyiA1 ARG 185 HG3 -0.67 -0.01 -0.23 -0.04 1.67 0.72 2eyiA1 ARG 185 HD2 -0.01 0.08 0.12 -0.04 3.22 3.38 2eyiA1 ARG 185 HD3 -0.18 -0.06 0.08 -0.04 3.22 3.02 2eyiA1 HIS 186 H -0.11 0.27 -0.29 -0.55 8.41 7.74 2eyiA1 HIS 186 HA -0.17 0.14 0.84 -0.75 4.63 4.68 2eyiA1 HIS 186 HB2 -0.97 0.03 0.10 -0.04 3.26 2.38 2eyiA1 HIS 186 HB3 -0.38 -0.04 0.04 -0.04 3.20 2.78 2eyiA1 HIS 186 HD2 -0.05 0.02 0.05 -0.04 6.97 6.94 2eyiA1 HIS 186 HE1 -0.24 -0.10 -0.02 -0.04 7.75 7.36 2eyiA1 ARG 187 H -0.04 0.78 0.02 -0.55 8.46 8.66 2eyiA1 ARG 187 HA -0.02 0.14 0.83 -0.75 4.34 4.54 2eyiA1 ARG 187 HB2 0.08 0.01 0.14 -0.04 1.90 2.09 2eyiA1 ARG 187 HB3 0.02 -0.12 0.10 -0.04 1.80 1.76 2eyiA1 ARG 187 HG2 0.14 -0.03 -0.44 -0.04 1.67 1.30 2eyiA1 ARG 187 HG3 0.21 -0.00 -0.07 -0.04 1.67 1.77 2eyiA1 ARG 187 HD2 0.05 0.14 0.07 -0.04 3.22 3.44 2eyiA1 ARG 187 HD3 0.13 0.02 -0.04 -0.04 3.22 3.29 2eyiA1 PRO 188 HA -0.39 0.01 0.53 -0.51 4.44 4.08 2eyiA1 PRO 188 HB2 -0.24 -0.07 0.03 -0.04 2.28 1.96 2eyiA1 PRO 188 HB3 -0.71 0.15 0.15 -0.04 2.02 1.57 2eyiA1 PRO 188 HG2 -0.11 -0.10 0.07 -0.04 2.03 1.85 2eyiA1 PRO 188 HG3 -0.15 0.05 0.04 -0.04 2.03 1.93 2eyiA1 PRO 188 HD2 -0.09 0.14 -0.01 -0.04 3.68 3.68 2eyiA1 PRO 188 HD3 -0.19 0.35 -0.23 -0.04 3.65 3.54 2eyiA1 GLU 189 H -0.06 0.15 -0.26 -0.55 8.60 7.88 2eyiA1 GLU 189 HA -0.01 0.04 0.31 -0.75 4.29 3.88 2eyiA1 GLU 189 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 2eyiA1 GLU 189 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.99 2eyiA1 GLU 189 HG2 -0.07 0.08 -0.35 -0.04 2.34 1.97 2eyiA1 GLU 189 HG3 -0.02 -0.01 -0.08 -0.04 2.34 2.19 2eyiA1 LEU 190 H -0.04 0.46 -0.46 -0.55 8.37 7.78 2eyiA1 LEU 190 HA -0.18 0.10 0.58 -0.75 4.35 4.10 2eyiA1 LEU 190 HB2 -0.04 0.15 -0.00 -0.04 1.64 1.71 2eyiA1 LEU 190 HB3 -0.24 -0.08 0.05 -0.04 1.64 1.33 2eyiA1 LEU 190 HG -0.11 -0.04 -0.04 -0.04 1.64 1.41 2eyiA1 LEU 190 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 2eyiA1 LEU 190 HD23 -0.72 -0.00 -0.08 -0.04 0.89 0.05 2eyiA1 ILE 191 H 0.09 0.48 -0.15 -0.55 8.25 8.12 2eyiA1 ILE 191 HA 0.08 0.13 0.81 -0.75 4.18 4.45 2eyiA1 ILE 191 HB 0.25 0.02 -0.00 -0.04 1.89 2.12 2eyiA1 ILE 191 HG12 0.11 0.11 -0.09 -0.04 1.49 1.58 2eyiA1 ILE 191 HG13 0.11 -0.03 -0.58 -0.04 1.21 0.67 2eyiA1 ILE 191 HG23 0.15 -0.05 -0.29 -0.04 0.93 0.70 2eyiA1 ILE 191 HD13 0.20 -0.01 -0.08 -0.04 0.88 0.95 2eyiA1 ASP 192 H 0.08 0.19 -0.00 -0.55 8.40 8.12 2eyiA1 ASP 192 HA 0.12 0.16 0.61 -0.75 4.63 4.77 2eyiA1 ASP 192 HB2 0.05 0.09 0.08 -0.04 2.71 2.89 2eyiA1 ASP 192 HB3 0.04 -0.03 0.20 -0.04 2.70 2.87 2eyiA1 TYR 193 H 0.21 0.54 -0.04 -0.55 8.29 8.46 2eyiA1 TYR 193 HA -0.02 0.02 0.23 -0.75 4.56 4.04 2eyiA1 TYR 193 HB2 -0.40 0.13 0.06 -0.04 3.06 2.81 2eyiA1 TYR 193 HB3 -0.34 0.00 0.02 -0.04 2.98 2.63 2eyiA1 TYR 193 HD2 -0.05 0.04 -0.22 -0.04 7.15 6.87 2eyiA1 TYR 193 HE2 -0.03 -0.03 -0.12 -0.04 6.85 6.63 2eyiA1 GLY 194 H 0.08 0.10 -0.22 -0.55 8.43 7.84 2eyiA1 GLY 194 HA2 0.04 0.07 0.35 -0.51 4.01 3.96 2eyiA1 GLY 194 HA3 0.03 0.02 0.26 -0.51 4.01 3.81 2eyiA1 LYS 195 H -0.02 0.37 -0.39 -0.55 8.42 7.83 2eyiA1 LYS 195 HA -0.02 0.10 0.56 -0.75 4.32 4.20 2eyiA1 LYS 195 HB2 -0.01 0.13 0.05 -0.04 1.87 2.00 2eyiA1 LYS 195 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.76 2eyiA1 LYS 195 HG2 0.00 0.01 -0.03 -0.04 1.46 1.39 2eyiA1 LYS 195 HG3 0.01 -0.06 -0.05 -0.04 1.46 1.32 2eyiA1 LYS 195 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2eyiA1 LYS 195 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2eyiA1 LYS 195 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2eyiA1 LYS 195 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2eyiA1 LEU 196 H -0.17 0.44 -0.30 -0.55 8.37 7.80 2eyiA1 LEU 196 HA -0.10 0.00 0.52 -0.75 4.35 4.02 2eyiA1 LEU 196 HB2 -0.49 0.12 0.07 -0.04 1.64 1.30 2eyiA1 LEU 196 HB3 -0.23 -0.07 -0.07 -0.04 1.64 1.23 2eyiA1 LEU 196 HG -0.19 0.08 -0.03 -0.04 1.64 1.45 2eyiA1 LEU 196 HD13 -0.37 -0.02 -0.07 -0.04 0.93 0.44 2eyiA1 LEU 196 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.65 2eyiA1 ARG 197 H -0.07 0.15 0.16 -0.55 8.46 8.15 2eyiA1 ARG 197 HA -0.06 0.22 0.90 -0.75 4.34 4.64 2eyiA1 ARG 197 HB2 -0.04 -0.04 0.09 -0.04 1.90 1.87 2eyiA1 ARG 197 HB3 -0.03 -0.10 0.01 -0.04 1.80 1.64 2eyiA1 ARG 197 HG2 -0.04 0.11 -0.15 -0.04 1.67 1.55 2eyiA1 ARG 197 HG3 -0.04 0.14 -0.13 -0.04 1.67 1.60 2eyiA1 ARG 197 HD2 -0.02 0.05 -0.03 -0.04 3.22 3.18 2eyiA1 ARG 197 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.10 2eyiA1 LYS 198 H -0.05 0.24 0.12 -0.55 8.42 8.18 2eyiA1 LYS 198 HA -0.04 0.10 0.36 -0.75 4.32 3.98 2eyiA1 LYS 198 HB2 -0.03 0.07 0.12 -0.04 1.87 1.99 2eyiA1 LYS 198 HB3 -0.03 -0.00 0.10 -0.04 1.79 1.82 2eyiA1 LYS 198 HG2 -0.02 0.00 -0.08 -0.04 1.46 1.31 2eyiA1 LYS 198 HG3 -0.03 -0.06 0.13 -0.04 1.46 1.46 2eyiA1 LYS 198 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.60 2eyiA1 LYS 198 HD3 -0.03 0.12 0.08 -0.04 1.68 1.81 2eyiA1 LYS 198 HE2 -0.03 0.07 0.02 -0.04 2.99 3.00 2eyiA1 LYS 198 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.94 2eyiA1 ASP 199 H -0.03 0.07 -0.29 -0.55 8.40 7.60 2eyiA1 ASP 199 HA -0.01 0.16 0.59 -0.75 4.63 4.61 2eyiA1 ASP 199 HB2 -0.01 0.02 0.17 -0.04 2.71 2.85 2eyiA1 ASP 199 HB3 -0.01 0.00 0.06 -0.04 2.70 2.71 2eyiA1 ASP 200 H -0.03 0.45 -0.68 -0.55 8.40 7.59 2eyiA1 ASP 200 HA -0.01 0.14 0.79 -0.75 4.63 4.79 2eyiA1 ASP 200 HB2 -0.02 0.02 -0.08 -0.04 2.71 2.59 2eyiA1 ASP 200 HB3 -0.03 0.07 0.21 -0.04 2.70 2.91 2eyiA1 PRO 201 HA -0.01 0.27 0.47 -0.51 4.44 4.66 2eyiA1 PRO 201 HB2 0.02 0.10 0.03 -0.04 2.28 2.38 2eyiA1 PRO 201 HB3 0.01 0.06 0.19 -0.04 2.02 2.24 2eyiA1 PRO 201 HG2 0.00 -0.14 0.07 -0.04 2.03 1.93 2eyiA1 PRO 201 HG3 0.00 0.11 0.04 -0.04 2.03 2.14 2eyiA1 PRO 201 HD2 -0.01 0.22 -0.18 -0.04 3.68 3.67 2eyiA1 PRO 201 HD3 -0.01 0.25 -0.13 -0.04 3.65 3.72 2eyiA1 LEU 202 H -0.01 0.18 -0.15 -0.55 8.37 7.85 2eyiA1 LEU 202 HA -0.02 0.04 0.36 -0.75 4.35 3.97 2eyiA1 LEU 202 HB2 -0.00 0.05 0.06 -0.04 1.64 1.71 2eyiA1 LEU 202 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 2eyiA1 LEU 202 HG -0.01 0.02 -0.18 -0.04 1.64 1.44 2eyiA1 LEU 202 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.83 2eyiA1 LEU 202 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 2eyiA1 THR 203 H -0.02 0.17 -0.24 -0.55 8.28 7.65 2eyiA1 THR 203 HA -0.02 0.04 0.39 -0.75 4.39 4.05 2eyiA1 THR 203 HB -0.03 0.18 0.14 -0.04 4.32 4.57 2eyiA1 THR 203 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 2eyiA1 ASN 204 H -0.04 0.41 -0.12 -0.55 8.53 8.24 2eyiA1 ASN 204 HA -0.03 0.03 0.38 -0.75 4.76 4.39 2eyiA1 ASN 204 HB2 -0.01 0.19 0.16 -0.04 2.88 3.18 2eyiA1 ASN 204 HB3 -0.01 -0.08 -0.16 -0.04 2.79 2.50 2eyiA1 ASN 204 HD21 -0.06 0.23 -0.24 -0.04 7.03 6.92 2eyiA1 ASN 204 HD22 -0.03 0.35 0.02 -0.04 7.74 8.04 2eyiA1 LEU 205 H -0.08 0.71 -0.07 -0.55 8.37 8.39 2eyiA1 LEU 205 HA -0.34 0.01 0.43 -0.75 4.35 3.70 2eyiA1 LEU 205 HB2 -0.19 0.06 0.16 -0.04 1.64 1.63 2eyiA1 LEU 205 HB3 -0.68 -0.11 0.00 -0.04 1.64 0.81 2eyiA1 LEU 205 HG 0.02 0.08 -0.08 -0.04 1.64 1.61 2eyiA1 LEU 205 HD13 0.06 0.03 -0.06 -0.04 0.93 0.91 2eyiA1 LEU 205 HD23 0.25 -0.00 -0.00 -0.04 0.89 1.10 2eyiA1 ASN 206 H -0.16 0.61 -0.06 -0.55 8.53 8.37 2eyiA1 ASN 206 HA -0.11 -0.04 0.42 -0.75 4.76 4.28 2eyiA1 ASN 206 HB2 -0.03 0.14 0.15 -0.04 2.88 3.10 2eyiA1 ASN 206 HB3 0.01 -0.00 0.01 -0.04 2.79 2.77 2eyiA1 ASN 206 HD21 0.01 -0.12 0.00 -0.04 7.03 6.87 2eyiA1 ASN 206 HD22 -0.01 0.07 -0.06 -0.04 7.74 7.70 2eyiA1 THR 207 H -0.05 0.52 -0.28 -0.55 8.28 7.92 2eyiA1 THR 207 HA 0.06 0.02 0.44 -0.75 4.39 4.15 2eyiA1 THR 207 HB 0.02 0.10 0.16 -0.04 4.32 4.56 2eyiA1 THR 207 HG23 0.07 -0.02 -0.09 -0.04 1.22 1.14 2eyiA1 ALA 208 H 0.00 0.53 -0.08 -0.55 8.40 8.31 2eyiA1 ALA 208 HA 0.25 0.07 0.40 -0.75 4.34 4.30 2eyiA1 ALA 208 HB3 0.27 0.01 0.01 -0.04 1.41 1.66 2eyiA1 PHE 209 H -0.00 0.63 -0.03 -0.55 8.34 8.39 2eyiA1 PHE 209 HA 0.24 0.04 0.37 -0.75 4.62 4.52 2eyiA1 PHE 209 HB2 0.05 0.05 0.14 -0.04 3.15 3.34 2eyiA1 PHE 209 HB3 0.04 -0.05 0.04 -0.04 3.06 3.05 2eyiA1 PHE 209 HD2 0.04 -0.04 -0.07 -0.04 7.28 7.16 2eyiA1 PHE 209 HE2 -0.50 -0.09 -0.18 -0.04 7.38 6.56 2eyiA1 PHE 209 HZ -0.21 -0.03 -0.12 -0.04 7.32 6.92 2eyiA1 ASP 210 H 0.19 0.57 -0.17 -0.55 8.40 8.45 2eyiA1 ASP 210 HA 0.14 0.01 0.51 -0.75 4.63 4.54 2eyiA1 ASP 210 HB2 0.12 0.12 0.17 -0.04 2.71 3.08 2eyiA1 ASP 210 HB3 0.11 -0.04 0.04 -0.04 2.70 2.77 2eyiA1 VAL 211 H 0.19 0.53 -0.11 -0.55 8.24 8.30 2eyiA1 VAL 211 HA 0.34 0.03 0.49 -0.75 4.13 4.22 2eyiA1 VAL 211 HB 0.20 0.06 0.17 -0.04 2.12 2.51 2eyiA1 VAL 211 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.87 2eyiA1 VAL 211 HG23 0.13 0.03 0.08 -0.04 0.95 1.16 2eyiA1 ALA 212 H 0.22 0.58 -0.13 -0.55 8.40 8.53 2eyiA1 ALA 212 HA -0.02 0.02 0.39 -0.75 4.34 3.98 2eyiA1 ALA 212 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 2eyiA1 GLU 213 H 0.12 0.36 -0.26 -0.55 8.60 8.28 2eyiA1 GLU 213 HA 0.01 0.20 0.37 -0.75 4.29 4.12 2eyiA1 GLU 213 HB2 0.07 0.01 0.14 -0.04 2.09 2.27 2eyiA1 GLU 213 HB3 0.07 0.03 0.19 -0.04 1.99 2.24 2eyiA1 GLU 213 HG2 -0.00 0.04 -0.25 -0.04 2.34 2.08 2eyiA1 GLU 213 HG3 0.01 -0.07 -0.02 -0.04 2.34 2.22 2eyiA1 LYS 214 H 0.07 0.50 -0.07 -0.55 8.42 8.37 2eyiA1 LYS 214 HA -0.10 0.05 0.50 -0.75 4.32 4.01 2eyiA1 LYS 214 HB2 -0.04 -0.04 0.13 -0.04 1.87 1.88 2eyiA1 LYS 214 HB3 -0.02 0.05 0.18 -0.04 1.79 1.95 2eyiA1 LYS 214 HG2 -0.86 0.03 -0.17 -0.04 1.46 0.42 2eyiA1 LYS 214 HG3 -0.25 -0.04 0.05 -0.04 1.46 1.18 2eyiA1 LYS 214 HD2 -0.05 -0.04 0.00 -0.04 1.69 1.55 2eyiA1 LYS 214 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.57 2eyiA1 LYS 214 HE2 -0.34 0.02 -0.02 -0.04 2.99 2.61 2eyiA1 LYS 214 HE3 -0.14 -0.02 -0.00 -0.04 2.99 2.78 2eyiA1 TYR 215 H 0.20 0.61 0.03 -0.55 8.29 8.58 2eyiA1 TYR 215 HA 0.00 0.21 1.00 -0.75 4.56 5.01 2eyiA1 TYR 215 HB2 0.04 0.10 0.08 -0.04 3.06 3.23 2eyiA1 TYR 215 HB3 0.03 -0.03 0.05 -0.04 2.98 2.99 2eyiA1 TYR 215 HD2 0.04 0.07 0.09 -0.04 7.15 7.31 2eyiA1 TYR 215 HE2 0.04 -0.03 -0.01 -0.04 6.85 6.81 2eyiA1 LEU 216 H 0.04 0.29 0.01 -0.55 8.37 8.16 2eyiA1 LEU 216 HA -0.05 0.23 0.94 -0.75 4.35 4.71 2eyiA1 LEU 216 HB2 -0.23 0.04 0.13 -0.04 1.64 1.54 2eyiA1 LEU 216 HB3 -0.33 0.00 0.14 -0.04 1.64 1.41 2eyiA1 LEU 216 HG 0.05 -0.04 -0.10 -0.04 1.64 1.51 2eyiA1 LEU 216 HD13 -0.23 -0.02 -0.04 -0.04 0.93 0.59 2eyiA1 LEU 216 HD23 0.07 0.05 -0.17 -0.04 0.89 0.80 2eyiA1 ASP 217 H -0.05 0.13 -0.28 -0.55 8.40 7.65 2eyiA1 ASP 217 HA -0.07 0.08 0.26 -0.75 4.63 4.14 2eyiA1 ASP 217 HB2 -0.07 -0.03 -0.14 -0.04 2.71 2.43 2eyiA1 ASP 217 HB3 -0.10 0.19 -0.00 -0.04 2.70 2.75 2eyiA1 ILE 218 H -0.09 0.45 -0.25 -0.55 8.25 7.81 2eyiA1 ILE 218 HA -0.09 0.22 0.82 -0.75 4.18 4.38 2eyiA1 ILE 218 HB -0.19 -0.14 -0.11 -0.04 1.89 1.41 2eyiA1 ILE 218 HG12 -0.23 0.08 -0.15 -0.04 1.49 1.15 2eyiA1 ILE 218 HG13 -0.29 0.15 -0.32 -0.04 1.21 0.71 2eyiA1 ILE 218 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.68 2eyiA1 ILE 218 HD13 -0.76 -0.04 -0.16 -0.04 0.88 -0.13 2eyiA1 PRO 219 HA 0.01 0.02 0.41 -0.51 4.44 4.37 2eyiA1 PRO 219 HB2 0.01 0.01 -0.10 -0.04 2.28 2.16 2eyiA1 PRO 219 HB3 -0.02 0.05 0.03 -0.04 2.02 2.03 2eyiA1 PRO 219 HG2 0.05 -0.07 -0.09 -0.04 2.03 1.88 2eyiA1 PRO 219 HG3 -0.04 0.07 0.01 -0.04 2.03 2.03 2eyiA1 PRO 219 HD2 -0.03 0.09 0.20 -0.04 3.68 3.91 2eyiA1 PRO 219 HD3 -0.07 0.28 0.09 -0.04 3.65 3.90 2eyiA1 LYS 220 H 0.00 0.11 0.12 -0.55 8.42 8.10 2eyiA1 LYS 220 HA -0.13 0.03 0.50 -0.75 4.32 3.96 2eyiA1 LYS 220 HB2 -0.04 -0.01 0.15 -0.04 1.87 1.93 2eyiA1 LYS 220 HB3 -0.13 -0.02 0.02 -0.04 1.79 1.62 2eyiA1 LYS 220 HG2 0.06 0.05 0.00 -0.04 1.46 1.53 2eyiA1 LYS 220 HG3 0.03 0.05 0.09 -0.04 1.46 1.59 2eyiA1 LYS 220 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 2eyiA1 LYS 220 HD3 0.07 -0.07 -0.01 -0.04 1.68 1.63 2eyiA1 LYS 220 HE2 0.13 -0.00 -0.19 -0.04 2.99 2.88 2eyiA1 LYS 220 HE3 0.06 0.06 -0.01 -0.04 2.99 3.06 2eyiA1 MET 221 H -0.55 0.10 0.22 -0.55 8.47 7.69 2eyiA1 MET 221 HA -0.09 0.22 0.84 -0.75 4.52 4.73 2eyiA1 MET 221 HB2 -0.18 -0.03 0.03 -0.04 2.15 1.93 2eyiA1 MET 221 HB3 0.01 -0.10 0.08 -0.04 2.03 1.98 2eyiA1 MET 221 HG2 0.13 -0.05 -0.22 -0.04 2.63 2.45 2eyiA1 MET 221 HG3 0.18 0.34 -0.25 -0.04 2.56 2.79 2eyiA1 MET 221 HE3 0.25 0.04 -0.08 -0.04 2.10 2.27 2eyiA1 LEU 222 H -0.88 0.10 0.08 -0.55 8.37 7.11 2eyiA1 LEU 222 HA -0.25 0.18 0.91 -0.75 4.35 4.42 2eyiA1 LEU 222 HB2 -0.98 0.01 -0.06 -0.04 1.64 0.57 2eyiA1 LEU 222 HB3 -0.20 -0.01 -0.08 -0.04 1.64 1.31 2eyiA1 LEU 222 HG -1.00 -0.02 -0.17 -0.04 1.64 0.40 2eyiA1 LEU 222 HD13 -0.22 0.01 -0.09 -0.04 0.93 0.59 2eyiA1 LEU 222 HD23 -0.14 0.06 -0.28 -0.04 0.89 0.49 2eyiA1 ASP 223 H -0.07 0.16 0.08 -0.55 8.40 8.02 2eyiA1 ASP 223 HA 0.02 0.19 0.72 -0.75 4.63 4.81 2eyiA1 ASP 223 HB2 -0.02 0.13 0.02 -0.04 2.71 2.80 2eyiA1 ASP 223 HB3 -0.00 -0.05 0.15 -0.04 2.70 2.75 2eyiA1 ALA 224 H 0.21 0.28 0.11 -0.55 8.40 8.45 2eyiA1 ALA 224 HA 0.22 0.10 0.31 -0.75 4.34 4.21 2eyiA1 ALA 224 HB3 0.05 0.04 0.07 -0.04 1.41 1.52 2eyiA1 GLU 225 H 0.05 0.13 -0.09 -0.55 8.60 8.15 2eyiA1 GLU 225 HA 0.02 0.11 0.41 -0.75 4.29 4.08 2eyiA1 GLU 225 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 2eyiA1 GLU 225 HB3 0.01 0.07 -0.01 -0.04 1.99 2.02 2eyiA1 GLU 225 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 2eyiA1 GLU 225 HG3 0.03 -0.05 0.05 -0.04 2.34 2.33 2eyiA1 ASP 226 H 0.03 0.10 -0.35 -0.55 8.40 7.63 2eyiA1 ASP 226 HA -0.02 0.09 0.44 -0.75 4.63 4.39 2eyiA1 ASP 226 HB2 0.01 0.07 0.09 -0.04 2.71 2.83 2eyiA1 ASP 226 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.63 2eyiA1 ILE 227 H 0.07 0.39 -0.18 -0.55 8.25 7.98 2eyiA1 ILE 227 HA 0.07 -0.03 0.41 -0.75 4.18 3.88 2eyiA1 ILE 227 HB 0.14 0.13 0.14 -0.04 1.89 2.26 2eyiA1 ILE 227 HG12 0.12 0.17 -0.06 -0.04 1.49 1.69 2eyiA1 ILE 227 HG13 0.27 -0.01 -0.12 -0.04 1.21 1.31 2eyiA1 ILE 227 HG23 0.22 0.02 -0.16 -0.04 0.93 0.97 2eyiA1 ILE 227 HD13 0.11 -0.03 -0.07 -0.04 0.88 0.85 2eyiA1 VAL 228 H 0.05 0.37 -0.11 -0.55 8.24 8.00 2eyiA1 VAL 228 HA 0.04 0.12 0.42 -0.75 4.13 3.96 2eyiA1 VAL 228 HB 0.02 0.02 0.10 -0.04 2.12 2.21 2eyiA1 VAL 228 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 2eyiA1 VAL 228 HG23 0.03 0.03 -0.03 -0.04 0.95 0.94 2eyiA1 GLY 229 H 0.00 0.38 -0.19 -0.55 8.43 8.07 2eyiA1 GLY 229 HA2 -0.01 0.07 0.44 -0.51 4.01 4.00 2eyiA1 GLY 229 HA3 -0.03 -0.04 0.28 -0.51 4.01 3.72 2eyiA1 THR 230 H -0.02 0.40 -0.36 -0.55 8.28 7.75 2eyiA1 THR 230 HA -0.11 0.03 0.72 -0.75 4.39 4.28 2eyiA1 THR 230 HB -0.02 0.05 0.00 -0.04 4.32 4.31 2eyiA1 THR 230 HG23 -0.07 -0.10 -0.26 -0.04 1.22 0.75 2eyiA1 ALA 231 H -0.04 0.12 0.13 -0.55 8.40 8.07 2eyiA1 ALA 231 HA 0.01 0.10 0.32 -0.75 4.34 4.01 2eyiA1 ALA 231 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 2eyiA1 ARG 232 H -0.01 0.02 -0.31 -0.55 8.46 7.62 2eyiA1 ARG 232 HA 0.06 0.23 0.84 -0.75 4.34 4.72 2eyiA1 ARG 232 HB2 -0.02 0.05 -0.08 -0.04 1.90 1.81 2eyiA1 ARG 232 HB3 -0.03 -0.08 0.08 -0.04 1.80 1.73 2eyiA1 ARG 232 HG2 -0.10 -0.00 -0.19 -0.04 1.67 1.33 2eyiA1 ARG 232 HG3 -0.11 -0.04 -0.01 -0.04 1.67 1.47 2eyiA1 ARG 232 HD2 -0.24 0.02 0.00 -0.04 3.22 2.96 2eyiA1 ARG 232 HD3 -0.15 -0.01 -0.01 -0.04 3.22 3.01 2eyiA1 PRO 233 HA 0.02 -0.01 0.40 -0.51 4.44 4.33 2eyiA1 PRO 233 HB2 0.10 -0.00 -0.05 -0.04 2.28 2.28 2eyiA1 PRO 233 HB3 0.08 0.13 0.08 -0.04 2.02 2.27 2eyiA1 PRO 233 HG2 0.21 -0.14 -0.09 -0.04 2.03 1.97 2eyiA1 PRO 233 HG3 0.18 0.12 -0.09 -0.04 2.03 2.20 2eyiA1 PRO 233 HD2 0.15 -0.04 0.04 -0.04 3.68 3.78 2eyiA1 PRO 233 HD3 0.09 0.51 -0.02 -0.04 3.65 4.19 2eyiA1 ASP 234 H -0.02 0.10 0.14 -0.55 8.40 8.07 2eyiA1 ASP 234 HA -0.05 0.08 0.45 -0.75 4.63 4.36 2eyiA1 ASP 234 HB2 -0.09 0.07 0.19 -0.04 2.71 2.84 2eyiA1 ASP 234 HB3 -0.11 -0.03 0.17 -0.04 2.70 2.69 2eyiA1 GLU 235 H -0.02 0.17 0.23 -0.55 8.60 8.43 2eyiA1 GLU 235 HA 0.14 0.44 0.52 -0.75 4.29 4.63 2eyiA1 GLU 235 HB2 0.28 -0.02 0.04 -0.04 2.09 2.35 2eyiA1 GLU 235 HB3 0.25 0.03 0.04 -0.04 1.99 2.26 2eyiA1 GLU 235 HG2 -0.02 -0.06 0.09 -0.04 2.34 2.32 2eyiA1 GLU 235 HG3 -0.02 0.03 -0.17 -0.04 2.34 2.13 2eyiA1 LYS 236 H -0.25 0.05 -0.12 -0.55 8.42 7.55 2eyiA1 LYS 236 HA -0.61 0.15 0.44 -0.75 4.32 3.54 2eyiA1 LYS 236 HB2 -0.57 -0.06 0.03 -0.04 1.87 1.22 2eyiA1 LYS 236 HB3 -1.57 0.09 -0.01 -0.04 1.79 0.25 2eyiA1 LYS 236 HG2 -1.23 0.08 -0.00 -0.04 1.46 0.26 2eyiA1 LYS 236 HG3 -0.50 -0.09 0.04 -0.04 1.46 0.87 2eyiA1 LYS 236 HD2 -0.57 -0.04 -0.01 -0.04 1.69 1.02 2eyiA1 LYS 236 HD3 -1.96 0.06 -0.02 -0.04 1.68 -0.28 2eyiA1 LYS 236 HE2 -0.23 0.05 -0.02 -0.04 2.99 2.75 2eyiA1 LYS 236 HE3 -0.24 -0.04 -0.01 -0.04 2.99 2.67 2eyiA1 ALA 237 H -0.20 0.04 -0.30 -0.55 8.40 7.39 2eyiA1 ALA 237 HA -0.01 0.10 0.40 -0.75 4.34 4.08 2eyiA1 ALA 237 HB3 -0.14 0.04 -0.00 -0.04 1.41 1.26 2eyiA1 ILE 238 H -0.01 0.42 -0.14 -0.55 8.25 7.97 2eyiA1 ILE 238 HA 0.06 0.02 0.35 -0.75 4.18 3.86 2eyiA1 ILE 238 HB 0.08 0.23 0.17 -0.04 1.89 2.33 2eyiA1 ILE 238 HG12 0.17 -0.05 -0.07 -0.04 1.49 1.49 2eyiA1 ILE 238 HG13 0.07 0.01 -0.03 -0.04 1.21 1.22 2eyiA1 ILE 238 HG23 -0.20 -0.03 -0.20 -0.04 0.93 0.45 2eyiA1 ILE 238 HD13 0.22 0.00 -0.15 -0.04 0.88 0.92 2eyiA1 MET 239 H -0.07 0.61 -0.16 -0.55 8.47 8.30 2eyiA1 MET 239 HA -0.46 0.01 0.34 -0.75 4.52 3.65 2eyiA1 MET 239 HB2 -0.23 0.19 0.18 -0.04 2.15 2.25 2eyiA1 MET 239 HB3 0.10 0.04 0.03 -0.04 2.03 2.16 2eyiA1 MET 239 HG2 -0.42 0.03 -0.05 -0.04 2.63 2.15 2eyiA1 MET 239 HG3 -1.76 -0.03 0.00 -0.04 2.56 0.74 2eyiA1 MET 239 HE3 0.10 -0.02 -0.07 -0.04 2.10 2.07 2eyiA1 THR 240 H 0.08 0.41 -0.36 -0.55 8.28 7.87 2eyiA1 THR 240 HA 0.06 0.04 0.33 -0.75 4.39 4.07 2eyiA1 THR 240 HB 0.18 0.11 0.12 -0.04 4.32 4.69 2eyiA1 THR 240 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.03 2eyiA1 TYR 241 H 0.19 0.42 -0.16 -0.55 8.29 8.19 2eyiA1 TYR 241 HA 0.14 0.09 0.38 -0.75 4.56 4.42 2eyiA1 TYR 241 HB2 -0.03 -0.01 0.06 -0.04 3.06 3.04 2eyiA1 TYR 241 HB3 -0.05 0.05 0.10 -0.04 2.98 3.04 2eyiA1 TYR 241 HD2 -0.20 0.03 -0.04 -0.04 7.15 6.90 2eyiA1 TYR 241 HE2 -0.26 0.16 -0.06 -0.04 6.85 6.65 2eyiA1 VAL 242 H 0.03 0.67 -0.08 -0.55 8.24 8.31 2eyiA1 VAL 242 HA -0.15 0.01 0.38 -0.75 4.13 3.62 2eyiA1 VAL 242 HB -0.06 0.06 0.06 -0.04 2.12 2.14 2eyiA1 VAL 242 HG13 0.29 -0.01 -0.13 -0.04 0.97 1.07 2eyiA1 VAL 242 HG23 -0.63 0.02 -0.04 -0.04 0.95 0.26 2eyiA1 SER 243 H 0.04 0.55 -0.30 -0.55 8.46 8.21 2eyiA1 SER 243 HA -0.05 -0.01 0.41 -0.75 4.49 4.09 2eyiA1 SER 243 HB2 0.04 0.14 0.04 -0.04 3.95 4.13 2eyiA1 SER 243 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.89 2eyiA1 SER 244 H 0.18 0.36 -0.39 -0.55 8.46 8.06 2eyiA1 SER 244 HA 0.21 0.07 0.48 -0.75 4.49 4.49 2eyiA1 SER 244 HB2 0.12 0.17 0.16 -0.04 3.95 4.35 2eyiA1 SER 244 HB3 0.02 0.01 0.03 -0.04 3.93 3.94 2eyiA1 PHE 245 H 0.33 0.28 -0.24 -0.55 8.34 8.16 2eyiA1 PHE 245 HA -0.25 0.07 0.45 -0.75 4.62 4.14 2eyiA1 PHE 245 HB2 0.19 0.16 0.18 -0.04 3.15 3.64 2eyiA1 PHE 245 HB3 0.42 -0.01 -0.07 -0.04 3.06 3.36 2eyiA1 PHE 245 HD2 0.04 0.11 -0.04 -0.04 7.28 7.36 2eyiA1 PHE 245 HE2 -0.63 0.00 -0.07 -0.04 7.38 6.64 2eyiA1 PHE 245 HZ 0.12 -0.05 -0.12 -0.04 7.32 7.24 2eyiA1 TYR 246 H 0.07 0.46 -0.10 -0.55 8.29 8.17 2eyiA1 TYR 246 HA -1.04 0.02 0.33 -0.75 4.56 3.11 2eyiA1 TYR 246 HB2 -0.73 -0.05 0.09 -0.04 3.06 2.33 2eyiA1 TYR 246 HB3 -0.63 0.20 0.19 -0.04 2.98 2.69 2eyiA1 TYR 246 HD2 -1.78 0.03 -0.12 -0.04 7.15 5.25 2eyiA1 TYR 246 HE2 -0.45 0.00 -0.06 -0.04 6.85 6.29 2eyiA1 HIS 247 H -0.18 0.54 -0.14 -0.55 8.41 8.08 2eyiA1 HIS 247 HA -0.14 -0.02 0.48 -0.75 4.63 4.19 2eyiA1 HIS 247 HB2 -0.02 0.10 0.13 -0.04 3.26 3.43 2eyiA1 HIS 247 HB3 -0.04 -0.03 0.06 -0.04 3.20 3.15 2eyiA1 HIS 247 HD2 0.14 -0.05 -0.05 -0.04 6.97 6.97 2eyiA1 HIS 247 HE1 0.11 -0.07 -0.04 -0.04 7.75 7.71 2eyiA1 ALA 248 H -0.22 0.40 -0.33 -0.55 8.40 7.70 2eyiA1 ALA 248 HA -0.21 0.04 0.51 -0.75 4.34 3.92 2eyiA1 ALA 248 HB3 -0.59 0.03 0.15 -0.04 1.41 0.96 2eyiA1 PHE 249 H -0.28 0.44 -0.28 -0.55 8.34 7.66 2eyiA1 PHE 249 HA -0.09 0.16 0.87 -0.75 4.62 4.81 2eyiA1 PHE 249 HB2 -0.10 0.05 0.05 -0.04 3.15 3.11 2eyiA1 PHE 249 HB3 -0.33 -0.05 0.14 -0.04 3.06 2.79 2eyiA1 PHE 249 HD2 0.07 0.01 -0.09 -0.04 7.28 7.22 2eyiA1 PHE 249 HE2 0.16 -0.07 -0.14 -0.04 7.38 7.29 2eyiA1 PHE 249 HZ 0.03 -0.09 -0.05 -0.04 7.32 7.17 2eyiA1 SER 250 H -0.18 0.27 -0.22 -0.55 8.46 7.78 2eyiA1 SER 250 HA -0.19 0.10 0.53 -0.75 4.49 4.18 2eyiA1 SER 250 HB2 -0.14 -0.04 0.10 -0.04 3.95 3.83 2eyiA1 SER 250 HB3 -0.56 0.15 0.10 -0.04 3.93 3.58 2eyiA1 GLY 251 H -0.02 0.21 -0.23 -0.55 8.43 7.84 2eyiA1 GLY 251 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 2eyiA1 GLY 251 HA3 0.07 0.19 0.60 -0.51 4.01 4.36 2eyiA1 ALA 252 H -0.09 0.13 -0.24 -0.55 8.40 7.66 2eyiA1 ALA 252 HA -0.85 0.10 0.39 -0.75 4.34 3.23 2eyiA1 ALA 252 HB3 -0.21 0.05 0.05 -0.04 1.41 1.25 2eyiA1 GLN 253 H -0.17 0.11 -0.18 -0.55 8.47 7.69 2eyiA1 GLN 253 HA -0.19 0.19 0.42 -0.75 4.36 4.02 2eyiA1 GLN 253 HB2 -0.11 0.05 0.11 -0.04 2.15 2.15 2eyiA1 GLN 253 HB3 -0.08 -0.01 0.02 -0.04 2.02 1.90 2eyiA1 GLN 253 HG2 -0.06 -0.02 -0.04 -0.04 2.40 2.24 2eyiA1 GLN 253 HG3 -0.09 0.05 0.12 -0.04 2.39 2.43 2eyiA1 GLN 253 HE21 -0.07 0.02 0.01 -0.04 6.97 6.89 2eyiA1 GLN 253 HE22 -0.08 -0.01 0.04 -0.04 7.69 7.60 2eyiA1 GLU 254 H -0.13 0.30 -0.61 -0.55 8.60 7.61 2eyiA1 GLU 254 HA -0.00 0.06 0.47 -0.75 4.29 4.06 2eyiA1 GLU 254 HB2 0.11 0.20 0.10 -0.04 2.09 2.46 2eyiA1 GLU 254 HB3 0.08 -0.06 0.08 -0.04 1.99 2.05 2eyiA1 GLU 254 HG2 0.02 -0.07 0.03 -0.04 2.34 2.27 2eyiA1 GLU 254 HG3 0.06 -0.02 0.06 -0.04 2.34 2.39 2eyiA1 PHE 255 H -0.40 0.36 -0.21 -0.55 8.34 7.54 2eyiA1 PHE 255 HA 0.01 0.19 0.93 -0.75 4.62 4.98 2eyiA1 PHE 255 HB2 0.01 -0.06 0.12 -0.04 3.15 3.18 2eyiA1 PHE 255 HB3 0.01 -0.03 -0.10 -0.04 3.06 2.90 2eyiA1 PHE 255 HD2 0.01 -0.01 -0.17 -0.04 7.28 7.08 2eyiA1 PHE 255 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.28 2eyiA1 PHE 255 HZ 0.03 -0.03 -0.02 -0.04 7.32 7.26 2eyiA1 LEU 256 H -0.37 0.38 0.11 -0.55 8.37 7.95 2eyiA1 LEU 256 HA 0.03 0.14 1.04 -0.75 4.35 4.81 2eyiA1 LEU 256 HB2 -0.31 0.02 -0.00 -0.04 1.64 1.31 2eyiA1 LEU 256 HB3 -0.09 0.10 -0.13 -0.04 1.64 1.47 2eyiA1 LEU 256 HG -0.28 -0.06 -0.11 -0.04 1.64 1.15 2eyiA1 LEU 256 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 2eyiA1 LEU 256 HD23 0.16 0.02 0.00 -0.04 0.89 1.03 2eyiA1 GLU 257 H -0.00 0.12 0.11 -0.55 8.60 8.28 2eyiA1 GLU 257 HA -0.03 0.15 0.60 -0.75 4.29 4.25 2eyiA1 GLU 257 HB2 -0.00 -0.00 0.12 -0.04 2.09 2.17 2eyiA1 GLU 257 HB3 -0.02 -0.05 -0.04 -0.04 1.99 1.84 2eyiA1 GLU 257 HG2 0.00 0.02 -0.05 -0.04 2.34 2.27 2eyiA1 GLU 257 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.27 2eyiA1 PRO 258 HA -0.06 0.10 0.38 -0.51 4.44 4.35 2eyiA1 PRO 258 HB2 -0.06 -0.11 0.11 -0.04 2.28 2.19 2eyiA1 PRO 258 HB3 -0.08 0.06 0.08 -0.04 2.02 2.04 2eyiA1 PRO 258 HG2 -0.06 0.01 0.11 -0.04 2.03 2.05 2eyiA1 PRO 258 HG3 -0.07 0.09 0.10 -0.04 2.03 2.11 2eyiA1 PRO 258 HD2 -0.04 0.00 0.22 -0.04 3.68 3.82 2eyiA1 PRO 258 HD3 -0.05 0.30 0.33 -0.04 3.65 4.19 2eyiA1 GLY 259 H -0.04 0.06 -0.14 -0.55 8.43 7.77 2eyiA1 GLY 259 HA2 -0.03 0.03 0.08 -0.51 4.01 3.58 2eyiA1 GLY 259 HA3 -0.04 0.31 0.73 -0.51 4.01 4.50