============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 2 1.000 29.016 51.446 34.409 -99.200 -91.000 TYR 16 0.840 42.091 52.764 24.829 -99.200 -91.000 PHE 31 1.000 30.753 41.133 58.948 -99.200 -91.000 PHE 34 1.000 20.848 43.775 57.300 -99.200 -91.000 PHE 35 1.000 27.301 41.216 55.007 -99.200 -91.000 TYR 49 0.840 24.855 37.345 51.813 -99.200 -91.000 PHE 61 1.000 29.631 48.292 38.764 -99.200 -91.000 TYR 83 0.840 32.707 42.088 46.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2iE1 GLN 2 HA -0.17 -0.11 0.22 -0.75 4.36 3.54 1y2iE1 GLN 2 HB2 -0.10 0.02 0.05 -0.04 2.15 2.08 1y2iE1 GLN 2 HB3 -0.10 -0.07 0.04 -0.04 2.02 1.85 1y2iE1 GLN 2 HG2 -0.03 -0.05 -0.18 -0.04 2.40 2.09 1y2iE1 GLN 2 HG3 -0.04 0.04 -0.10 -0.04 2.39 2.25 1y2iE1 GLN 2 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.83 1y2iE1 GLN 2 HE22 -0.04 -0.03 -0.09 -0.04 7.69 7.49 1y2iE1 PHE 3 H -0.04 0.13 0.11 -0.55 8.34 7.98 1y2iE1 PHE 3 HA 0.06 0.31 0.95 -0.75 4.62 5.19 1y2iE1 PHE 3 HB2 -0.03 -0.07 0.09 -0.04 3.15 3.10 1y2iE1 PHE 3 HB3 0.15 -0.01 -0.03 -0.04 3.06 3.13 1y2iE1 PHE 3 HD2 0.02 -0.00 -0.02 -0.04 7.28 7.24 1y2iE1 PHE 3 HE2 0.07 -0.01 -0.16 -0.04 7.38 7.23 1y2iE1 PHE 3 HZ 0.10 -0.02 -0.04 -0.04 7.32 7.31 1y2iE1 SER 4 H 0.19 0.76 0.32 -0.55 8.46 9.19 1y2iE1 SER 4 HA 0.10 0.11 0.71 -0.75 4.49 4.66 1y2iE1 SER 4 HB2 0.05 0.08 -0.16 -0.04 3.95 3.88 1y2iE1 SER 4 HB3 0.06 0.08 0.03 -0.04 3.93 4.06 1y2iE1 THR 5 H 0.08 0.17 0.14 -0.55 8.28 8.11 1y2iE1 THR 5 HA 0.07 0.09 0.91 -0.75 4.39 4.72 1y2iE1 THR 5 HB 0.05 0.18 0.21 -0.04 4.32 4.72 1y2iE1 THR 5 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.22 1y2iE1 THR 6 H 0.05 -0.01 -0.09 -0.55 8.28 7.69 1y2iE1 THR 6 HA 0.04 0.22 0.88 -0.75 4.39 4.77 1y2iE1 THR 6 HB 0.03 -0.01 0.17 -0.04 4.32 4.47 1y2iE1 THR 6 HG23 0.03 -0.02 0.05 -0.04 1.22 1.24 1y2iE1 PRO 7 HA 0.06 0.08 0.65 -0.51 4.44 4.73 1y2iE1 PRO 7 HB2 0.06 0.03 -0.02 -0.04 2.28 2.30 1y2iE1 PRO 7 HB3 0.05 0.07 0.09 -0.04 2.02 2.18 1y2iE1 PRO 7 HG2 0.04 -0.01 0.07 -0.04 2.03 2.09 1y2iE1 PRO 7 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 1y2iE1 PRO 7 HD2 0.03 0.07 0.26 -0.04 3.68 4.00 1y2iE1 PRO 7 HD3 0.03 0.23 0.24 -0.04 3.65 4.12 1y2iE1 THR 8 H 0.04 0.11 -0.00 -0.55 8.28 7.88 1y2iE1 THR 8 HA 0.04 0.25 0.58 -0.75 4.39 4.49 1y2iE1 THR 8 HB 0.03 -0.02 0.04 -0.04 4.32 4.32 1y2iE1 THR 8 HG23 0.06 0.02 -0.15 -0.04 1.22 1.10 1y2iE1 LEU 9 H 0.01 0.23 -0.07 -0.55 8.37 7.99 1y2iE1 LEU 9 HA 0.01 0.15 0.85 -0.75 4.35 4.61 1y2iE1 LEU 9 HB2 -0.01 -0.05 -0.00 -0.04 1.64 1.53 1y2iE1 LEU 9 HB3 -0.01 0.08 -0.06 -0.04 1.64 1.62 1y2iE1 LEU 9 HG 0.00 -0.08 -0.45 -0.04 1.64 1.07 1y2iE1 LEU 9 HD13 -0.02 0.01 -0.21 -0.04 0.93 0.67 1y2iE1 LEU 9 HD23 0.01 0.06 -0.20 -0.04 0.89 0.72 1y2iE1 GLU 10 H 0.01 0.15 0.00 -0.55 8.60 8.21 1y2iE1 GLU 10 HA 0.01 0.04 0.44 -0.75 4.29 4.02 1y2iE1 GLU 10 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 1y2iE1 GLU 10 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 1y2iE1 GLU 10 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 1y2iE1 GLU 10 HG3 0.01 0.01 0.06 -0.04 2.34 2.37 1y2iE1 GLY 11 H 0.00 0.15 0.19 -0.55 8.43 8.23 1y2iE1 GLY 11 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.85 1y2iE1 GLY 11 HA3 -0.00 0.16 0.67 -0.51 4.01 4.33 1y2iE1 LEU 12 H -0.00 0.56 -0.16 -0.55 8.37 8.22 1y2iE1 LEU 12 HA -0.01 0.12 0.96 -0.75 4.35 4.67 1y2iE1 LEU 12 HB2 -0.02 0.12 -0.07 -0.04 1.64 1.63 1y2iE1 LEU 12 HB3 -0.02 -0.05 -0.15 -0.04 1.64 1.38 1y2iE1 LEU 12 HG -0.02 0.00 -0.22 -0.04 1.64 1.36 1y2iE1 LEU 12 HD13 -0.01 0.02 -0.34 -0.04 0.93 0.55 1y2iE1 LEU 12 HD23 -0.03 -0.02 -0.16 -0.04 0.89 0.64 1y2iE1 THR 13 H -0.02 0.60 0.25 -0.55 8.28 8.56 1y2iE1 THR 13 HA -0.01 0.10 0.78 -0.75 4.39 4.50 1y2iE1 THR 13 HB -0.01 0.04 0.08 -0.04 4.32 4.39 1y2iE1 THR 13 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 1y2iE1 ILE 14 H -0.03 0.14 0.07 -0.55 8.25 7.88 1y2iE1 ILE 14 HA -0.12 0.18 0.85 -0.75 4.18 4.33 1y2iE1 ILE 14 HB -0.11 -0.03 0.13 -0.04 1.89 1.84 1y2iE1 ILE 14 HG12 -0.19 0.05 -0.08 -0.04 1.49 1.23 1y2iE1 ILE 14 HG13 -0.08 -0.11 -0.09 -0.04 1.21 0.88 1y2iE1 ILE 14 HG23 -0.79 0.02 -0.19 -0.04 0.93 -0.08 1y2iE1 ILE 14 HD13 -0.03 -0.00 0.00 -0.04 0.88 0.81 1y2iE1 VAL 15 H -0.09 0.56 0.28 -0.55 8.24 8.44 1y2iE1 VAL 15 HA -0.02 0.14 0.70 -0.75 4.13 4.20 1y2iE1 VAL 15 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 1y2iE1 VAL 15 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 1y2iE1 VAL 15 HG23 -0.04 0.01 -0.21 -0.04 0.95 0.67 1y2iE1 GLU 16 H -0.14 0.28 0.19 -0.55 8.60 8.39 1y2iE1 GLU 16 HA 0.02 0.14 0.55 -0.75 4.29 4.25 1y2iE1 GLU 16 HB2 -0.02 -0.01 -0.21 -0.04 2.09 1.80 1y2iE1 GLU 16 HB3 -0.03 -0.04 -0.09 -0.04 1.99 1.79 1y2iE1 GLU 16 HG2 0.05 0.05 0.07 -0.04 2.34 2.47 1y2iE1 GLU 16 HG3 0.03 0.05 0.13 -0.04 2.34 2.50 1y2iE1 TYR 17 H 0.20 0.22 0.14 -0.55 8.29 8.30 1y2iE1 TYR 17 HA 0.01 0.19 0.89 -0.75 4.56 4.89 1y2iE1 TYR 17 HB2 0.00 -0.00 0.16 -0.04 3.06 3.18 1y2iE1 TYR 17 HB3 0.01 -0.03 0.05 -0.04 2.98 2.96 1y2iE1 TYR 17 HD2 0.01 0.00 -0.06 -0.04 7.15 7.06 1y2iE1 TYR 17 HE2 0.01 0.04 -0.07 -0.04 6.85 6.79 1y2iE1 CYS 18 H 0.06 0.83 0.30 -0.55 8.50 9.14 1y2iE1 CYS 18 HA 0.05 0.17 0.89 -0.75 4.58 4.94 1y2iE1 CYS 18 HB2 0.02 -0.00 -0.03 -0.04 2.97 2.92 1y2iE1 CYS 18 HB3 0.02 0.06 0.11 -0.04 2.97 3.12 1y2iE1 GLY 19 H 0.10 -0.00 -0.07 -0.55 8.43 7.91 1y2iE1 GLY 19 HA2 0.04 -0.05 0.35 -0.51 4.01 3.84 1y2iE1 GLY 19 HA3 0.03 0.25 0.72 -0.51 4.01 4.50 1y2iE1 VAL 20 H 0.02 0.10 0.19 -0.55 8.24 8.00 1y2iE1 VAL 20 HA 0.03 0.20 0.87 -0.75 4.13 4.48 1y2iE1 VAL 20 HB 0.01 -0.05 0.18 -0.04 2.12 2.22 1y2iE1 VAL 20 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1y2iE1 VAL 20 HG23 0.02 -0.02 0.02 -0.04 0.95 0.93 1y2iE1 VAL 21 H 0.02 0.64 0.42 -0.55 8.24 8.77 1y2iE1 VAL 21 HA 0.00 0.18 0.93 -0.75 4.13 4.49 1y2iE1 VAL 21 HB 0.02 0.06 0.02 -0.04 2.12 2.18 1y2iE1 VAL 21 HG13 0.03 0.01 -0.25 -0.04 0.97 0.72 1y2iE1 VAL 21 HG23 0.05 -0.02 -0.19 -0.04 0.95 0.75 1y2iE1 THR 22 H -0.02 0.24 0.21 -0.55 8.28 8.16 1y2iE1 THR 22 HA -0.08 0.26 1.06 -0.75 4.39 4.87 1y2iE1 THR 22 HB -0.07 0.08 0.14 -0.04 4.32 4.43 1y2iE1 THR 22 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.96 1y2iE1 GLY 23 H -0.15 0.81 0.45 -0.55 8.43 8.99 1y2iE1 GLY 23 HA2 -0.08 0.06 0.43 -0.51 4.01 3.92 1y2iE1 GLY 23 HA3 -0.14 0.18 0.51 -0.51 4.01 4.05 1y2iE1 GLU 24 H -0.08 0.27 0.28 -0.55 8.60 8.53 1y2iE1 GLU 24 HA -0.12 0.25 0.79 -0.75 4.29 4.45 1y2iE1 GLU 24 HB2 -0.07 0.16 0.12 -0.04 2.09 2.25 1y2iE1 GLU 24 HB3 -0.09 0.01 0.01 -0.04 1.99 1.89 1y2iE1 GLU 24 HG2 -0.05 -0.06 -0.05 -0.04 2.34 2.14 1y2iE1 GLU 24 HG3 -0.04 -0.01 -0.17 -0.04 2.34 2.07 1y2iE1 ALA 25 H -0.06 0.75 0.40 -0.55 8.40 8.94 1y2iE1 ALA 25 HA -0.02 0.04 0.63 -0.75 4.34 4.23 1y2iE1 ALA 25 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 1y2iE1 ILE 26 H -0.00 0.13 0.16 -0.55 8.25 7.99 1y2iE1 ILE 26 HA -0.00 0.44 0.96 -0.75 4.18 4.82 1y2iE1 ILE 26 HB -0.00 -0.09 0.05 -0.04 1.89 1.81 1y2iE1 ILE 26 HG12 -0.02 0.11 -0.14 -0.04 1.49 1.40 1y2iE1 ILE 26 HG13 -0.02 -0.03 -0.49 -0.04 1.21 0.63 1y2iE1 ILE 26 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.66 1y2iE1 ILE 26 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.69 1y2iE1 LEU 27 H 0.01 0.96 0.27 -0.55 8.37 9.07 1y2iE1 LEU 27 HA 0.05 -0.00 0.85 -0.75 4.35 4.49 1y2iE1 LEU 27 HB2 0.00 0.19 0.25 -0.04 1.64 2.04 1y2iE1 LEU 27 HB3 0.04 -0.07 0.03 -0.04 1.64 1.59 1y2iE1 LEU 27 HG 0.08 -0.02 -0.03 -0.04 1.64 1.63 1y2iE1 LEU 27 HD13 0.08 0.00 -0.10 -0.04 0.93 0.87 1y2iE1 LEU 27 HD23 0.14 -0.04 -0.14 -0.04 0.89 0.81 1y2iE1 GLY 28 H 0.06 0.08 0.14 -0.55 8.43 8.15 1y2iE1 GLY 28 HA2 0.02 0.14 0.35 -0.51 4.01 4.01 1y2iE1 GLY 28 HA3 0.04 -0.02 0.32 -0.51 4.01 3.84 1y2iE1 ALA 29 H 0.02 0.13 0.16 -0.55 8.40 8.17 1y2iE1 ALA 29 HA 0.05 0.45 0.39 -0.75 4.34 4.47 1y2iE1 ALA 29 HB3 0.00 -0.00 0.13 -0.04 1.41 1.50 1y2iE1 ASN 30 H 0.07 0.06 -0.22 -0.55 8.53 7.89 1y2iE1 ASN 30 HA 0.08 0.09 0.43 -0.75 4.76 4.61 1y2iE1 ASN 30 HB2 0.06 0.06 0.05 -0.04 2.88 3.02 1y2iE1 ASN 30 HB3 0.06 -0.00 0.08 -0.04 2.79 2.88 1y2iE1 ASN 30 HD21 0.09 0.02 -0.05 -0.04 7.03 7.06 1y2iE1 ASN 30 HD22 0.08 0.04 -0.08 -0.04 7.74 7.74 1y2iE1 ILE 31 H 0.16 0.19 -0.15 -0.55 8.25 7.90 1y2iE1 ILE 31 HA 0.42 0.06 0.47 -0.75 4.18 4.37 1y2iE1 ILE 31 HB 0.19 0.17 0.08 -0.04 1.89 2.29 1y2iE1 ILE 31 HG12 0.14 -0.11 0.08 -0.04 1.49 1.56 1y2iE1 ILE 31 HG13 0.12 0.02 0.08 -0.04 1.21 1.39 1y2iE1 ILE 31 HG23 0.32 0.00 -0.10 -0.04 0.93 1.11 1y2iE1 ILE 31 HD13 0.18 0.01 -0.00 -0.04 0.88 1.03 1y2iE1 PHE 32 H 0.26 0.45 -0.13 -0.55 8.34 8.37 1y2iE1 PHE 32 HA 0.19 -0.02 0.46 -0.75 4.62 4.49 1y2iE1 PHE 32 HB2 -0.12 0.21 0.11 -0.04 3.15 3.31 1y2iE1 PHE 32 HB3 -0.01 0.06 0.19 -0.04 3.06 3.26 1y2iE1 PHE 32 HD2 -0.24 0.02 -0.22 -0.04 7.28 6.80 1y2iE1 PHE 32 HE2 -0.10 0.00 -0.06 -0.04 7.38 7.18 1y2iE1 PHE 32 HZ -0.01 0.03 -0.04 -0.04 7.32 7.26 1y2iE1 ARG 33 H 0.26 0.76 0.08 -0.55 8.46 9.01 1y2iE1 ARG 33 HA 0.18 -0.01 0.50 -0.75 4.34 4.27 1y2iE1 ARG 33 HB2 0.08 0.05 0.14 -0.04 1.90 2.13 1y2iE1 ARG 33 HB3 0.06 -0.02 0.02 -0.04 1.80 1.82 1y2iE1 ARG 33 HG2 0.13 -0.02 0.06 -0.04 1.67 1.80 1y2iE1 ARG 33 HG3 0.13 0.16 0.09 -0.04 1.67 2.01 1y2iE1 ARG 33 HD2 0.04 0.01 0.00 -0.04 3.22 3.23 1y2iE1 ARG 33 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.19 1y2iE1 ASP 34 H 0.09 0.44 -0.30 -0.55 8.40 8.08 1y2iE1 ASP 34 HA -0.17 0.07 0.31 -0.75 4.63 4.09 1y2iE1 ASP 34 HB2 -0.23 0.02 0.13 -0.04 2.71 2.59 1y2iE1 ASP 34 HB3 -0.61 -0.05 0.09 -0.04 2.70 2.09 1y2iE1 PHE 35 H 0.16 0.28 -0.18 -0.55 8.34 8.05 1y2iE1 PHE 35 HA -0.06 0.17 0.95 -0.75 4.62 4.94 1y2iE1 PHE 35 HB2 0.09 0.13 0.02 -0.04 3.15 3.34 1y2iE1 PHE 35 HB3 -0.21 -0.17 -0.08 -0.04 3.06 2.56 1y2iE1 PHE 35 HD2 0.03 0.01 -0.04 -0.04 7.28 7.25 1y2iE1 PHE 35 HE2 0.02 -0.03 -0.03 -0.04 7.38 7.30 1y2iE1 PHE 35 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 1y2iE1 PHE 36 H 0.13 0.49 0.24 -0.55 8.34 8.64 1y2iE1 PHE 36 HA -0.22 0.11 0.84 -0.75 4.62 4.60 1y2iE1 PHE 36 HB2 -1.66 0.11 0.18 -0.04 3.15 1.74 1y2iE1 PHE 36 HB3 -0.93 0.01 0.03 -0.04 3.06 2.13 1y2iE1 PHE 36 HD2 -0.23 0.07 -0.00 -0.04 7.28 7.07 1y2iE1 PHE 36 HE2 -0.03 -0.02 -0.10 -0.04 7.38 7.19 1y2iE1 PHE 36 HZ 0.08 -0.01 -0.07 -0.04 7.32 7.27 1y2iE1 ALA 37 H -0.08 0.41 0.18 -0.55 8.40 8.37 1y2iE1 ALA 37 HA 0.05 0.06 0.21 -0.75 4.34 3.91 1y2iE1 ALA 37 HB3 0.14 0.03 0.10 -0.04 1.41 1.64 1y2iE1 GLY 38 H -0.03 0.07 -0.39 -0.55 8.43 7.54 1y2iE1 GLY 38 HA2 0.00 0.12 0.46 -0.51 4.01 4.07 1y2iE1 GLY 38 HA3 -0.02 -0.03 0.22 -0.51 4.01 3.68 1y2iE1 ILE 39 H -0.03 0.39 -0.36 -0.55 8.25 7.70 1y2iE1 ILE 39 HA -0.01 -0.07 0.14 -0.75 4.18 3.49 1y2iE1 ILE 39 HB -0.05 0.12 0.12 -0.04 1.89 2.03 1y2iE1 ILE 39 HG12 0.03 -0.09 0.03 -0.04 1.49 1.41 1y2iE1 ILE 39 HG13 -0.02 -0.02 0.01 -0.04 1.21 1.13 1y2iE1 ILE 39 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.60 1y2iE1 ILE 39 HD13 -0.22 0.02 0.14 -0.04 0.88 0.78 1y2iE1 ARG 40 H 0.00 0.13 0.19 -0.55 8.46 8.23 1y2iE1 ARG 40 HA 0.00 0.17 0.90 -0.75 4.34 4.66 1y2iE1 ARG 40 HB2 0.00 -0.04 0.09 -0.04 1.90 1.91 1y2iE1 ARG 40 HB3 0.00 -0.06 0.01 -0.04 1.80 1.71 1y2iE1 ARG 40 HG2 0.00 0.09 -0.05 -0.04 1.67 1.67 1y2iE1 ARG 40 HG3 -0.00 0.17 -0.07 -0.04 1.67 1.73 1y2iE1 ARG 40 HD2 0.00 -0.01 0.01 -0.04 3.22 3.17 1y2iE1 ARG 40 HD3 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1y2iE1 ASP 41 H 0.00 0.11 0.13 -0.55 8.40 8.09 1y2iE1 ASP 41 HA 0.00 0.02 0.31 -0.75 4.63 4.21 1y2iE1 ASP 41 HB2 0.01 0.25 -0.04 -0.04 2.71 2.88 1y2iE1 ASP 41 HB3 0.00 -0.13 0.23 -0.04 2.70 2.76 1y2iE1 ILE 42 H 0.01 0.15 0.16 -0.55 8.25 8.02 1y2iE1 ILE 42 HA 0.01 0.20 0.94 -0.75 4.18 4.57 1y2iE1 ILE 42 HB 0.01 -0.03 0.12 -0.04 1.89 1.96 1y2iE1 ILE 42 HG12 0.00 0.09 -0.09 -0.04 1.49 1.45 1y2iE1 ILE 42 HG13 0.01 -0.11 -0.28 -0.04 1.21 0.79 1y2iE1 ILE 42 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1y2iE1 ILE 42 HD13 0.01 0.00 -0.02 -0.04 0.88 0.82 1y2iE1 VAL 43 H 0.03 0.24 0.06 -0.55 8.24 8.03 1y2iE1 VAL 43 HA 0.04 0.16 1.03 -0.75 4.13 4.60 1y2iE1 VAL 43 HB 0.14 0.01 0.07 -0.04 2.12 2.29 1y2iE1 VAL 43 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 1y2iE1 VAL 43 HG23 0.03 0.04 -0.18 -0.04 0.95 0.79 1y2iE1 GLY 44 H 0.03 0.15 0.13 -0.55 8.43 8.19 1y2iE1 GLY 44 HA2 0.08 0.19 0.58 -0.51 4.01 4.36 1y2iE1 GLY 44 HA3 0.02 0.03 0.33 -0.51 4.01 3.87 1y2iE1 GLY 45 H 0.02 0.20 0.17 -0.55 8.43 8.26 1y2iE1 GLY 45 HA2 -0.35 0.06 0.38 -0.51 4.01 3.59 1y2iE1 GLY 45 HA3 -0.08 0.09 0.33 -0.51 4.01 3.84 1y2iE1 ARG 46 H -0.05 0.03 -0.15 -0.55 8.46 7.74 1y2iE1 ARG 46 HA -0.06 0.09 0.33 -0.75 4.34 3.94 1y2iE1 ARG 46 HB2 -0.03 -0.09 0.06 -0.04 1.90 1.80 1y2iE1 ARG 46 HB3 -0.04 0.07 -0.05 -0.04 1.80 1.74 1y2iE1 ARG 46 HG2 -0.03 0.05 0.03 -0.04 1.67 1.68 1y2iE1 ARG 46 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.60 1y2iE1 ARG 46 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.17 1y2iE1 ARG 46 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.16 1y2iE1 SER 47 H -0.09 0.10 -0.40 -0.55 8.46 7.53 1y2iE1 SER 47 HA -0.07 0.25 0.87 -0.75 4.49 4.78 1y2iE1 SER 47 HB2 -0.04 0.00 -0.07 -0.04 3.95 3.80 1y2iE1 SER 47 HB3 -0.04 0.03 0.05 -0.04 3.93 3.93 1y2iE1 GLY 48 H -0.24 0.37 0.03 -0.55 8.43 8.04 1y2iE1 GLY 48 HA2 -0.12 0.07 0.42 -0.51 4.01 3.87 1y2iE1 GLY 48 HA3 -0.42 0.01 0.25 -0.51 4.01 3.34 1y2iE1 ALA 49 H -0.07 0.21 0.22 -0.55 8.40 8.22 1y2iE1 ALA 49 HA -0.11 0.13 0.48 -0.75 4.34 4.10 1y2iE1 ALA 49 HB3 0.12 0.04 0.14 -0.04 1.41 1.67 1y2iE1 TYR 50 H -0.14 0.12 -0.15 -0.55 8.29 7.57 1y2iE1 TYR 50 HA -0.45 0.07 0.35 -0.75 4.56 3.78 1y2iE1 TYR 50 HB2 -1.84 -0.01 -0.03 -0.04 3.06 1.13 1y2iE1 TYR 50 HB3 -0.77 0.25 -0.01 -0.04 2.98 2.41 1y2iE1 TYR 50 HD2 -0.22 -0.02 -0.19 -0.04 7.15 6.69 1y2iE1 TYR 50 HE2 -0.08 0.01 -0.12 -0.04 6.85 6.62 1y2iE1 GLU 51 H -0.71 0.36 -0.60 -0.55 8.60 7.11 1y2iE1 GLU 51 HA -0.18 -0.03 0.24 -0.75 4.29 3.57 1y2iE1 GLU 51 HB2 -0.59 -0.08 0.15 -0.04 2.09 1.54 1y2iE1 GLU 51 HB3 -0.30 0.23 0.10 -0.04 1.99 1.97 1y2iE1 GLU 51 HG2 -0.15 0.09 -0.07 -0.04 2.34 2.18 1y2iE1 GLU 51 HG3 -0.12 -0.02 -0.22 -0.04 2.34 1.95 1y2iE1 LYS 52 H -0.20 0.33 -0.14 -0.55 8.42 7.86 1y2iE1 LYS 52 HA -0.08 0.05 0.44 -0.75 4.32 3.97 1y2iE1 LYS 52 HB2 -0.10 -0.01 0.03 -0.04 1.87 1.75 1y2iE1 LYS 52 HB3 -0.10 0.03 0.09 -0.04 1.79 1.77 1y2iE1 LYS 52 HG2 -0.15 0.05 0.10 -0.04 1.46 1.42 1y2iE1 LYS 52 HG3 -0.27 0.02 0.05 -0.04 1.46 1.22 1y2iE1 LYS 52 HD2 -0.12 -0.04 -0.04 -0.04 1.69 1.45 1y2iE1 LYS 52 HD3 -0.08 -0.00 0.01 -0.04 1.68 1.57 1y2iE1 LYS 52 HE2 -0.07 -0.00 0.02 -0.04 2.99 2.89 1y2iE1 LYS 52 HE3 -0.55 0.05 -0.01 -0.04 2.99 2.44 1y2iE1 GLU 53 H -0.18 0.28 -0.42 -0.55 8.60 7.73 1y2iE1 GLU 53 HA -0.07 0.04 0.49 -0.75 4.29 4.00 1y2iE1 GLU 53 HB2 0.08 0.22 0.15 -0.04 2.09 2.49 1y2iE1 GLU 53 HB3 0.09 -0.05 0.00 -0.04 1.99 1.99 1y2iE1 GLU 53 HG2 -0.63 0.08 0.03 -0.04 2.34 1.78 1y2iE1 GLU 53 HG3 -0.50 -0.01 -0.00 -0.04 2.34 1.79 1y2iE1 LEU 54 H 0.11 0.45 0.01 -0.55 8.37 8.40 1y2iE1 LEU 54 HA 0.19 0.06 0.37 -0.75 4.35 4.22 1y2iE1 LEU 54 HB2 0.15 0.05 0.12 -0.04 1.64 1.92 1y2iE1 LEU 54 HB3 0.20 -0.01 -0.05 -0.04 1.64 1.73 1y2iE1 LEU 54 HG 0.45 0.05 -0.05 -0.04 1.64 2.06 1y2iE1 LEU 54 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.00 1y2iE1 LEU 54 HD23 0.30 0.00 -0.06 -0.04 0.89 1.08 1y2iE1 ARG 55 H 0.03 0.67 -0.12 -0.55 8.46 8.49 1y2iE1 ARG 55 HA 0.06 -0.01 0.37 -0.75 4.34 4.01 1y2iE1 ARG 55 HB2 -0.01 0.09 0.08 -0.04 1.90 2.02 1y2iE1 ARG 55 HB3 -0.01 0.11 0.08 -0.04 1.80 1.94 1y2iE1 ARG 55 HG2 0.01 -0.02 -0.13 -0.04 1.67 1.49 1y2iE1 ARG 55 HG3 0.01 -0.04 0.01 -0.04 1.67 1.60 1y2iE1 ARG 55 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 1y2iE1 ARG 55 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1y2iE1 LYS 56 H 0.01 0.48 -0.26 -0.55 8.42 8.10 1y2iE1 LYS 56 HA 0.02 -0.01 0.48 -0.75 4.32 4.05 1y2iE1 LYS 56 HB2 -0.01 0.25 0.24 -0.04 1.87 2.31 1y2iE1 LYS 56 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1y2iE1 LYS 56 HG2 0.01 -0.04 0.07 -0.04 1.46 1.46 1y2iE1 LYS 56 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 1y2iE1 LYS 56 HD2 0.02 0.02 -0.20 -0.04 1.69 1.49 1y2iE1 LYS 56 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1y2iE1 LYS 56 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1y2iE1 LYS 56 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1y2iE1 ALA 57 H 0.06 0.59 -0.10 -0.55 8.40 8.41 1y2iE1 ALA 57 HA 0.03 -0.02 0.42 -0.75 4.34 4.02 1y2iE1 ALA 57 HB3 0.07 0.04 0.03 -0.04 1.41 1.51 1y2iE1 ARG 58 H 0.10 0.64 -0.16 -0.55 8.46 8.48 1y2iE1 ARG 58 HA 0.07 0.02 0.37 -0.75 4.34 4.04 1y2iE1 ARG 58 HB2 0.13 0.11 0.14 -0.04 1.90 2.23 1y2iE1 ARG 58 HB3 0.23 -0.05 -0.05 -0.04 1.80 1.89 1y2iE1 ARG 58 HG2 0.14 -0.03 -0.04 -0.04 1.67 1.70 1y2iE1 ARG 58 HG3 0.19 0.06 -0.04 -0.04 1.67 1.84 1y2iE1 ARG 58 HD2 0.22 -0.02 -0.07 -0.04 3.22 3.31 1y2iE1 ARG 58 HD3 0.28 -0.02 -0.08 -0.04 3.22 3.36 1y2iE1 GLU 59 H 0.08 0.54 -0.19 -0.55 8.60 8.49 1y2iE1 GLU 59 HA 0.11 -0.02 0.30 -0.75 4.29 3.92 1y2iE1 GLU 59 HB2 0.04 0.11 0.16 -0.04 2.09 2.36 1y2iE1 GLU 59 HB3 0.04 -0.06 0.02 -0.04 1.99 1.95 1y2iE1 GLU 59 HG2 0.02 -0.08 0.01 -0.04 2.34 2.25 1y2iE1 GLU 59 HG3 0.04 0.50 0.14 -0.04 2.34 2.97 1y2iE1 ILE 60 H 0.04 0.55 -0.07 -0.55 8.25 8.22 1y2iE1 ILE 60 HA 0.03 -0.02 0.47 -0.75 4.18 3.90 1y2iE1 ILE 60 HB 0.01 0.13 0.16 -0.04 1.89 2.14 1y2iE1 ILE 60 HG12 0.02 -0.05 0.06 -0.04 1.49 1.48 1y2iE1 ILE 60 HG13 0.02 -0.01 0.07 -0.04 1.21 1.25 1y2iE1 ILE 60 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.79 1y2iE1 ILE 60 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.83 1y2iE1 ALA 61 H -0.01 0.60 -0.22 -0.55 8.40 8.22 1y2iE1 ALA 61 HA -0.09 -0.04 0.42 -0.75 4.34 3.87 1y2iE1 ALA 61 HB3 -0.18 0.03 -0.14 -0.04 1.41 1.09 1y2iE1 PHE 62 H 0.06 0.71 -0.09 -0.55 8.34 8.47 1y2iE1 PHE 62 HA -0.30 -0.00 0.40 -0.75 4.62 3.96 1y2iE1 PHE 62 HB2 -0.14 0.13 0.08 -0.04 3.15 3.18 1y2iE1 PHE 62 HB3 -0.34 -0.03 -0.07 -0.04 3.06 2.58 1y2iE1 PHE 62 HD2 -0.75 0.09 -0.08 -0.04 7.28 6.50 1y2iE1 PHE 62 HE2 -0.20 -0.02 -0.11 -0.04 7.38 7.00 1y2iE1 PHE 62 HZ -0.10 -0.03 -0.13 -0.04 7.32 7.02 1y2iE1 GLU 63 H 0.08 0.62 -0.14 -0.55 8.60 8.61 1y2iE1 GLU 63 HA 0.12 0.00 0.49 -0.75 4.29 4.14 1y2iE1 GLU 63 HB2 0.05 0.24 0.24 -0.04 2.09 2.58 1y2iE1 GLU 63 HB3 0.04 0.02 0.04 -0.04 1.99 2.04 1y2iE1 GLU 63 HG2 0.05 -0.04 0.02 -0.04 2.34 2.33 1y2iE1 GLU 63 HG3 0.07 -0.02 0.05 -0.04 2.34 2.40 1y2iE1 GLU 64 H -0.00 0.54 -0.11 -0.55 8.60 8.48 1y2iE1 GLU 64 HA 0.01 -0.03 0.45 -0.75 4.29 3.98 1y2iE1 GLU 64 HB2 -0.02 0.07 0.23 -0.04 2.09 2.33 1y2iE1 GLU 64 HB3 -0.05 0.08 0.34 -0.04 1.99 2.31 1y2iE1 GLU 64 HG2 -0.02 0.13 0.05 -0.04 2.34 2.46 1y2iE1 GLU 64 HG3 -0.01 -0.05 0.12 -0.04 2.34 2.35 1y2iE1 LEU 65 H -0.07 0.59 -0.08 -0.55 8.37 8.25 1y2iE1 LEU 65 HA -0.02 0.08 0.26 -0.75 4.35 3.92 1y2iE1 LEU 65 HB2 -0.23 0.04 -0.09 -0.04 1.64 1.32 1y2iE1 LEU 65 HB3 -0.19 0.10 0.04 -0.04 1.64 1.55 1y2iE1 LEU 65 HG 0.06 -0.03 -0.30 -0.04 1.64 1.33 1y2iE1 LEU 65 HD13 -0.09 -0.01 -0.49 -0.04 0.93 0.30 1y2iE1 LEU 65 HD23 -0.27 -0.01 -0.22 -0.04 0.89 0.34 1y2iE1 GLY 66 H 0.14 0.72 -0.21 -0.55 8.43 8.53 1y2iE1 GLY 66 HA2 0.40 -0.01 0.31 -0.51 4.01 4.21 1y2iE1 GLY 66 HA3 0.32 0.06 0.30 -0.51 4.01 4.18 1y2iE1 SER 67 H 0.08 0.67 0.01 -0.55 8.46 8.68 1y2iE1 SER 67 HA 0.05 0.01 0.42 -0.75 4.49 4.21 1y2iE1 SER 67 HB2 0.03 -0.05 0.04 -0.04 3.95 3.93 1y2iE1 SER 67 HB3 0.04 -0.03 0.10 -0.04 3.93 4.00 1y2iE1 GLN 68 H 0.04 0.57 -0.17 -0.55 8.47 8.36 1y2iE1 GLN 68 HA 0.02 -0.02 0.52 -0.75 4.36 4.12 1y2iE1 GLN 68 HB2 0.03 0.29 0.25 -0.04 2.15 2.67 1y2iE1 GLN 68 HB3 0.02 -0.07 -0.02 -0.04 2.02 1.91 1y2iE1 GLN 68 HG2 0.01 -0.07 0.11 -0.04 2.40 2.40 1y2iE1 GLN 68 HG3 0.01 0.02 0.12 -0.04 2.39 2.49 1y2iE1 GLN 68 HE21 -0.02 -0.10 0.07 -0.04 6.97 6.88 1y2iE1 GLN 68 HE22 -0.01 -0.06 0.06 -0.04 7.69 7.64 1y2iE1 ALA 69 H 0.07 0.58 -0.16 -0.55 8.40 8.35 1y2iE1 ALA 69 HA 0.04 -0.00 0.49 -0.75 4.34 4.11 1y2iE1 ALA 69 HB3 0.08 0.02 -0.03 -0.04 1.41 1.44 1y2iE1 ARG 70 H 0.04 0.47 -0.13 -0.55 8.46 8.29 1y2iE1 ARG 70 HA 0.01 0.15 0.33 -0.75 4.34 4.07 1y2iE1 ARG 70 HB2 0.03 0.04 0.21 -0.04 1.90 2.14 1y2iE1 ARG 70 HB3 0.01 -0.05 -0.01 -0.04 1.80 1.71 1y2iE1 ARG 70 HG2 -0.00 0.00 0.03 -0.04 1.67 1.66 1y2iE1 ARG 70 HG3 0.01 0.06 -0.00 -0.04 1.67 1.70 1y2iE1 ARG 70 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1y2iE1 ARG 70 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 1y2iE1 ALA 71 H 0.02 0.58 -0.12 -0.55 8.40 8.34 1y2iE1 ALA 71 HA 0.01 -0.03 0.34 -0.75 4.34 3.91 1y2iE1 ALA 71 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1y2iE1 LEU 72 H 0.01 0.34 -0.50 -0.55 8.37 7.68 1y2iE1 LEU 72 HA 0.01 0.08 0.70 -0.75 4.35 4.39 1y2iE1 LEU 72 HB2 0.02 0.13 0.16 -0.04 1.64 1.90 1y2iE1 LEU 72 HB3 0.01 -0.09 0.10 -0.04 1.64 1.63 1y2iE1 LEU 72 HG 0.02 0.00 0.13 -0.04 1.64 1.75 1y2iE1 LEU 72 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1y2iE1 LEU 72 HD23 0.02 -0.00 0.02 -0.04 0.89 0.89 1y2iE1 GLY 73 H 0.00 0.63 -0.29 -0.55 8.43 8.23 1y2iE1 GLY 73 HA2 -0.00 -0.00 0.32 -0.51 4.01 3.81 1y2iE1 GLY 73 HA3 -0.00 0.05 0.70 -0.51 4.01 4.25 1y2iE1 ALA 74 H -0.00 0.37 -0.16 -0.55 8.40 8.06 1y2iE1 ALA 74 HA -0.02 -0.01 0.15 -0.75 4.34 3.70 1y2iE1 ALA 74 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.33 1y2iE1 ASP 75 H -0.04 0.31 0.43 -0.55 8.40 8.55 1y2iE1 ASP 75 HA -0.05 0.25 1.02 -0.75 4.63 5.10 1y2iE1 ASP 75 HB2 -0.06 -0.01 0.20 -0.04 2.71 2.80 1y2iE1 ASP 75 HB3 -0.04 0.04 0.06 -0.04 2.70 2.72 1y2iE1 ALA 76 H -0.05 0.30 0.20 -0.55 8.40 8.30 1y2iE1 ALA 76 HA -0.13 0.35 0.61 -0.75 4.34 4.41 1y2iE1 ALA 76 HB3 -0.06 -0.02 -0.12 -0.04 1.41 1.17 1y2iE1 VAL 77 H 0.01 0.76 0.28 -0.55 8.24 8.74 1y2iE1 VAL 77 HA 0.08 0.28 0.84 -0.75 4.13 4.58 1y2iE1 VAL 77 HB 0.51 -0.04 0.10 -0.04 2.12 2.65 1y2iE1 VAL 77 HG13 0.14 -0.01 -0.31 -0.04 0.97 0.75 1y2iE1 VAL 77 HG23 0.20 0.00 -0.27 -0.04 0.95 0.84 1y2iE1 VAL 78 H 0.07 0.52 0.21 -0.55 8.24 8.49 1y2iE1 VAL 78 HA 0.09 0.16 0.93 -0.75 4.13 4.54 1y2iE1 VAL 78 HB 0.06 0.15 0.12 -0.04 2.12 2.40 1y2iE1 VAL 78 HG13 0.02 -0.04 -0.29 -0.04 0.97 0.62 1y2iE1 VAL 78 HG23 0.07 0.04 -0.08 -0.04 0.95 0.94 1y2iE1 GLY 79 H 0.06 0.73 -0.02 -0.55 8.43 8.66 1y2iE1 GLY 79 HA2 0.05 0.04 -0.01 -0.51 4.01 3.58 1y2iE1 GLY 79 HA3 0.06 -0.04 0.32 -0.51 4.01 3.83 1y2iE1 ILE 80 H 0.08 0.38 0.11 -0.55 8.25 8.27 1y2iE1 ILE 80 HA 0.03 0.29 0.65 -0.75 4.18 4.39 1y2iE1 ILE 80 HB 0.12 -0.09 -0.30 -0.04 1.89 1.57 1y2iE1 ILE 80 HG12 0.07 0.03 -0.21 -0.04 1.49 1.34 1y2iE1 ILE 80 HG13 0.14 0.05 -0.35 -0.04 1.21 1.01 1y2iE1 ILE 80 HG23 0.08 -0.02 -0.29 -0.04 0.93 0.65 1y2iE1 ILE 80 HD13 0.32 -0.05 -0.13 -0.04 0.88 0.98 1y2iE1 ASP 81 H -0.02 0.65 0.40 -0.55 8.40 8.89 1y2iE1 ASP 81 HA 0.01 0.08 0.80 -0.75 4.63 4.77 1y2iE1 ASP 81 HB2 -0.01 0.06 0.06 -0.04 2.71 2.77 1y2iE1 ASP 81 HB3 -0.03 -0.04 -0.08 -0.04 2.70 2.50 1y2iE1 ILE 82 H -0.00 0.17 0.16 -0.55 8.25 8.03 1y2iE1 ILE 82 HA -0.17 0.42 1.14 -0.75 4.18 4.82 1y2iE1 ILE 82 HB 0.01 -0.06 0.07 -0.04 1.89 1.87 1y2iE1 ILE 82 HG12 -0.09 0.06 -0.12 -0.04 1.49 1.30 1y2iE1 ILE 82 HG13 0.05 -0.09 -0.24 -0.04 1.21 0.89 1y2iE1 ILE 82 HG23 -0.33 0.00 -0.13 -0.04 0.93 0.43 1y2iE1 ILE 82 HD13 0.24 -0.01 -0.08 -0.04 0.88 0.99 1y2iE1 ASP 83 H -0.23 0.74 0.36 -0.55 8.40 8.72 1y2iE1 ASP 83 HA -0.03 0.16 0.97 -0.75 4.63 4.98 1y2iE1 ASP 83 HB2 -0.08 -0.00 0.03 -0.04 2.71 2.62 1y2iE1 ASP 83 HB3 -0.03 0.02 -0.03 -0.04 2.70 2.62 1y2iE1 TYR 84 H 0.18 0.23 0.17 -0.55 8.29 8.32 1y2iE1 TYR 84 HA -0.01 0.18 0.86 -0.75 4.56 4.85 1y2iE1 TYR 84 HB2 0.01 -0.02 0.12 -0.04 3.06 3.14 1y2iE1 TYR 84 HB3 0.01 0.02 0.01 -0.04 2.98 2.98 1y2iE1 TYR 84 HD2 0.03 0.02 -0.04 -0.04 7.15 7.12 1y2iE1 TYR 84 HE2 0.05 0.01 -0.10 -0.04 6.85 6.78 1y2iE1 GLU 85 H 0.04 0.31 0.13 -0.55 8.60 8.52 1y2iE1 GLU 85 HA 0.04 0.15 0.84 -0.75 4.29 4.55 1y2iE1 GLU 85 HB2 -0.01 -0.00 0.01 -0.04 2.09 2.05 1y2iE1 GLU 85 HB3 -0.01 0.06 -0.11 -0.04 1.99 1.89 1y2iE1 GLU 85 HG2 0.01 0.01 -0.24 -0.04 2.34 2.08 1y2iE1 GLU 85 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.20 1y2iE1 THR 86 H 0.01 0.15 0.08 -0.55 8.28 7.96 1y2iE1 THR 86 HA -0.05 0.09 0.67 -0.75 4.39 4.35 1y2iE1 THR 86 HB -0.09 0.00 0.05 -0.04 4.32 4.23 1y2iE1 THR 86 HG23 0.00 0.00 0.03 -0.04 1.22 1.21 1y2iE1 VAL 87 H -0.07 0.24 0.23 -0.55 8.24 8.09 1y2iE1 VAL 87 HA -0.04 0.21 0.86 -0.75 4.13 4.41 1y2iE1 VAL 87 HB -0.03 -0.08 0.11 -0.04 2.12 2.07 1y2iE1 VAL 87 HG13 -0.03 0.07 -0.22 -0.04 0.97 0.75 1y2iE1 VAL 87 HG23 -0.04 0.00 -0.09 -0.04 0.95 0.78 1y2iE1 GLY 88 H -0.04 0.16 0.11 -0.55 8.43 8.11 1y2iE1 GLY 88 HA2 -0.04 0.06 0.35 -0.51 4.01 3.87 1y2iE1 GLY 88 HA3 -0.06 0.10 0.50 -0.51 4.01 4.04 1y2iE1 GLN 89 H -0.04 0.15 0.17 -0.55 8.47 8.19 1y2iE1 GLN 89 HA -0.04 0.12 0.35 -0.75 4.36 4.03 1y2iE1 GLN 89 HB2 -0.03 0.07 -0.01 -0.04 2.15 2.14 1y2iE1 GLN 89 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 1y2iE1 GLN 89 HG2 -0.04 -0.04 0.07 -0.04 2.40 2.34 1y2iE1 GLN 89 HG3 -0.03 0.07 0.05 -0.04 2.39 2.44 1y2iE1 GLN 89 HE21 -0.03 0.04 0.08 -0.04 6.97 7.03 1y2iE1 GLN 89 HE22 -0.03 0.08 0.09 -0.04 7.69 7.79 1y2iE1 ASN 90 H -0.08 -0.01 -0.19 -0.55 8.53 7.70 1y2iE1 ASN 90 HA -0.06 0.30 0.90 -0.75 4.76 5.15 1y2iE1 ASN 90 HB2 -0.09 -0.08 0.05 -0.04 2.88 2.72 1y2iE1 ASN 90 HB3 -0.07 0.08 0.14 -0.04 2.79 2.89 1y2iE1 ASN 90 HD21 -0.02 0.04 -0.06 -0.04 7.03 6.95 1y2iE1 ASN 90 HD22 -0.04 -0.05 -0.02 -0.04 7.74 7.59 1y2iE1 GLY 91 H -0.10 0.34 -0.35 -0.55 8.43 7.77 1y2iE1 GLY 91 HA2 -0.14 0.08 0.08 -0.51 4.01 3.52 1y2iE1 GLY 91 HA3 -0.15 0.06 0.37 -0.51 4.01 3.78 1y2iE1 SER 92 H -0.25 -0.09 -0.41 -0.55 8.46 7.16 1y2iE1 SER 92 HA -1.46 0.28 0.62 -0.75 4.49 3.17 1y2iE1 SER 92 HB2 -0.21 -0.13 0.01 -0.04 3.95 3.57 1y2iE1 SER 92 HB3 -0.26 -0.04 0.09 -0.04 3.93 3.67 1y2iE1 LEU 94 HA -0.02 0.06 0.17 -0.75 4.35 3.81 1y2iE1 LEU 94 HB2 -0.06 -0.01 -0.11 -0.04 1.64 1.42 1y2iE1 LEU 94 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 1y2iE1 LEU 94 HG 0.13 0.04 -0.08 -0.04 1.64 1.70 1y2iE1 LEU 94 HD13 0.05 0.01 -0.25 -0.04 0.93 0.70 1y2iE1 LEU 94 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 1y2iE1 VAL 96 HA -0.26 0.01 0.47 -0.75 4.13 3.59 1y2iE1 VAL 96 HB -0.07 -0.06 0.11 -0.04 2.12 2.06 1y2iE1 VAL 96 HG13 -0.31 -0.01 -0.19 -0.04 0.97 0.41 1y2iE1 VAL 96 HG23 0.13 -0.01 -0.18 -0.04 0.95 0.85 1y2iE1 SER 97 H -0.25 0.67 0.41 -0.55 8.46 8.73 1y2iE1 SER 97 HA -0.16 0.28 1.31 -0.75 4.49 5.17 1y2iE1 SER 97 HB2 -0.12 0.00 0.08 -0.04 3.95 3.87 1y2iE1 SER 97 HB3 -0.11 0.04 0.06 -0.04 3.93 3.89 1y2iE1 VAL 98 H -0.22 0.89 0.48 -0.55 8.24 8.83 1y2iE1 VAL 98 HA -0.23 0.41 1.14 -0.75 4.13 4.69 1y2iE1 VAL 98 HB -0.58 -0.01 0.04 -0.04 2.12 1.53 1y2iE1 VAL 98 HG13 -0.67 -0.02 -0.21 -0.04 0.97 0.03 1y2iE1 VAL 98 HG23 -0.58 -0.05 -0.20 -0.04 0.95 0.08 1y2iE1 SER 99 H -0.12 0.53 0.40 -0.55 8.46 8.72 1y2iE1 SER 99 HA -0.08 0.29 0.82 -0.75 4.49 4.77 1y2iE1 SER 99 HB2 -0.03 0.03 0.17 -0.04 3.95 4.09 1y2iE1 SER 99 HB3 -0.06 -0.03 0.07 -0.04 3.93 3.87 1y2iE1 GLY 100 H -0.01 0.60 0.40 -0.55 8.43 8.88 1y2iE1 GLY 100 HA2 0.03 0.25 0.34 -0.51 4.01 4.12 1y2iE1 GLY 100 HA3 0.05 0.02 0.21 -0.51 4.01 3.78 1y2iE1 THR 101 H 0.07 0.70 0.22 -0.55 8.28 8.72 1y2iE1 THR 101 HA 0.06 0.18 0.99 -0.75 4.39 4.87 1y2iE1 THR 101 HB 0.11 -0.03 0.06 -0.04 4.32 4.42 1y2iE1 THR 101 HG23 0.17 0.00 -0.12 -0.04 1.22 1.23 1y2iE1 ALA 102 H 0.05 0.59 0.24 -0.55 8.40 8.73 1y2iE1 ALA 102 HA 0.04 0.21 0.77 -0.75 4.34 4.60 1y2iE1 ALA 102 HB3 0.03 0.01 0.04 -0.04 1.41 1.46 1y2iE1 VAL 103 H -0.02 0.72 0.44 -0.55 8.24 8.83 1y2iE1 VAL 103 HA -0.11 0.15 0.97 -0.75 4.13 4.39 1y2iE1 VAL 103 HB -0.27 0.05 0.09 -0.04 2.12 1.95 1y2iE1 VAL 103 HG13 -0.27 -0.01 -0.19 -0.04 0.97 0.46 1y2iE1 VAL 103 HG23 -0.08 -0.01 -0.18 -0.04 0.95 0.64 1y2iE1 LYS 104 H -0.12 0.47 0.29 -0.55 8.42 8.51 1y2iE1 LYS 104 HA -0.06 0.06 0.97 -0.75 4.32 4.53 1y2iE1 LYS 104 HB2 -0.06 -0.11 0.14 -0.04 1.87 1.80 1y2iE1 LYS 104 HB3 -0.04 0.07 0.07 -0.04 1.79 1.85 1y2iE1 LYS 104 HG2 -0.03 0.20 0.05 -0.04 1.46 1.63 1y2iE1 LYS 104 HG3 -0.04 -0.06 -0.22 -0.04 1.46 1.10 1y2iE1 LYS 104 HD2 -0.02 -0.08 -0.06 -0.04 1.69 1.48 1y2iE1 LYS 104 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1y2iE1 LYS 104 HE2 -0.01 0.17 -0.08 -0.04 2.99 3.03 1y2iE1 LYS 104 HE3 -0.01 -0.00 -0.14 -0.04 2.99 2.79 1y2iE1 THR 105 H -0.05 0.23 0.17 -0.55 8.28 8.07 1y2iE1 THR 105 HA -0.07 0.21 1.27 -0.75 4.39 5.05 1y2iE1 THR 105 HB -0.04 -0.03 -0.07 -0.04 4.32 4.14 1y2iE1 THR 105 HG23 -0.07 0.00 -0.31 -0.04 1.22 0.80 1y2iE1 ARG 106 H -0.03 0.62 0.30 -0.55 8.46 8.79 1y2iE1 ARG 106 HA -0.02 0.12 0.83 -0.75 4.34 4.52 1y2iE1 ARG 106 HB2 -0.02 -0.01 -0.16 -0.04 1.90 1.68 1y2iE1 ARG 106 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.78 1y2iE1 ARG 106 HG2 -0.01 0.05 0.03 -0.04 1.67 1.69 1y2iE1 ARG 106 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.60 1y2iE1 ARG 106 HD2 -0.01 0.11 -0.18 -0.04 3.22 3.10 1y2iE1 ARG 106 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1y2iE1 ARG 107 H -0.02 0.15 0.09 -0.55 8.46 8.13 1y2iE1 ARG 107 HA -0.01 0.08 0.69 -0.75 4.34 4.34 1y2iE1 ARG 107 HB2 -0.02 -0.00 0.17 -0.04 1.90 2.01 1y2iE1 ARG 107 HB3 -0.01 0.09 0.08 -0.04 1.80 1.91 1y2iE1 ARG 107 HG2 -0.01 0.01 0.07 -0.04 1.67 1.70 1y2iE1 ARG 107 HG3 -0.01 0.03 0.04 -0.04 1.67 1.69 1y2iE1 ARG 107 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1y2iE1 ARG 107 HD3 -0.01 0.05 0.22 -0.04 3.22 3.44 1y2iE1 ASN 108 H -0.01 0.57 0.38 -0.55 8.53 8.92 1y2iE1 ASN 108 HA -0.01 0.08 0.47 -0.75 4.76 4.56 1y2iE1 ASN 108 HB2 -0.00 0.09 0.09 -0.04 2.88 3.01 1y2iE1 ASN 108 HB3 -0.00 -0.05 0.03 -0.04 2.79 2.73 1y2iE1 ASN 108 HD21 0.00 0.05 -0.22 -0.04 7.03 6.82 1y2iE1 ASN 108 HD22 -0.00 -0.06 -0.09 -0.04 7.74 7.54 1y2iE1 ILE 109 H -0.01 0.10 -0.33 -0.55 8.25 7.47 1y2iE1 ILE 109 HA -0.00 0.27 0.71 -0.75 4.18 4.40 1y2iE1 ILE 109 HB -0.01 -0.01 0.03 -0.04 1.89 1.87 1y2iE1 ILE 109 HG12 -0.00 0.07 -0.11 -0.04 1.49 1.40 1y2iE1 ILE 109 HG13 -0.00 -0.09 -0.28 -0.04 1.21 0.80 1y2iE1 ILE 109 HG23 -0.00 0.01 0.02 -0.04 0.93 0.92 1y2iE1 ILE 109 HD13 -0.00 -0.00 -0.02 -0.04 0.88 0.81