============================================================================= 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 27.607 30.358 34.004 -99.200 -91.000 TYR 16 0.840 30.457 43.388 24.754 -99.200 -91.000 PHE 31 1.000 37.243 28.761 58.204 -99.200 -91.000 PHE 34 1.000 32.015 20.237 56.462 -99.200 -91.000 PHE 35 1.000 36.556 25.499 54.676 -99.200 -91.000 TYR 49 0.840 39.310 22.147 51.657 -99.200 -91.000 PHE 61 1.000 30.722 30.270 38.492 -99.200 -91.000 TYR 83 0.840 37.381 31.043 46.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2iA1 GLN 2 HA -0.14 -0.10 0.22 -0.75 4.36 3.58 1y2iA1 GLN 2 HB2 -0.10 0.04 0.05 -0.04 2.15 2.10 1y2iA1 GLN 2 HB3 -0.10 -0.08 -0.06 -0.04 2.02 1.74 1y2iA1 GLN 2 HG2 -0.02 -0.01 -0.15 -0.04 2.40 2.17 1y2iA1 GLN 2 HG3 -0.03 -0.02 0.01 -0.04 2.39 2.32 1y2iA1 GLN 2 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1y2iA1 GLN 2 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1y2iA1 PHE 3 H 0.08 0.16 0.10 -0.55 8.34 8.13 1y2iA1 PHE 3 HA 0.06 0.30 1.00 -0.75 4.62 5.23 1y2iA1 PHE 3 HB2 -0.04 -0.06 0.09 -0.04 3.15 3.10 1y2iA1 PHE 3 HB3 0.13 -0.01 -0.07 -0.04 3.06 3.07 1y2iA1 PHE 3 HD2 0.07 -0.01 -0.07 -0.04 7.28 7.23 1y2iA1 PHE 3 HE2 0.07 -0.02 -0.13 -0.04 7.38 7.25 1y2iA1 PHE 3 HZ 0.09 -0.01 -0.06 -0.04 7.32 7.30 1y2iA1 SER 4 H 0.16 0.77 0.33 -0.55 8.46 9.17 1y2iA1 SER 4 HA 0.10 0.12 0.80 -0.75 4.49 4.75 1y2iA1 SER 4 HB2 0.05 0.07 -0.14 -0.04 3.95 3.89 1y2iA1 SER 4 HB3 0.05 0.08 0.03 -0.04 3.93 4.06 1y2iA1 THR 5 H 0.08 0.17 0.14 -0.55 8.28 8.12 1y2iA1 THR 5 HA 0.08 -0.01 0.92 -0.75 4.39 4.63 1y2iA1 THR 5 HB 0.05 0.13 0.21 -0.04 4.32 4.68 1y2iA1 THR 5 HG23 0.08 0.00 0.01 -0.04 1.22 1.28 1y2iA1 THR 6 H 0.05 0.02 -0.11 -0.55 8.28 7.69 1y2iA1 THR 6 HA 0.04 0.22 0.85 -0.75 4.39 4.75 1y2iA1 THR 6 HB 0.03 -0.01 0.14 -0.04 4.32 4.44 1y2iA1 THR 6 HG23 0.03 -0.01 0.04 -0.04 1.22 1.23 1y2iA1 PRO 7 HA 0.06 0.08 0.46 -0.51 4.44 4.53 1y2iA1 PRO 7 HB2 0.05 0.03 -0.03 -0.04 2.28 2.28 1y2iA1 PRO 7 HB3 0.04 0.06 0.08 -0.04 2.02 2.16 1y2iA1 PRO 7 HG2 0.03 -0.00 0.09 -0.04 2.03 2.11 1y2iA1 PRO 7 HG3 0.03 0.07 0.09 -0.04 2.03 2.17 1y2iA1 PRO 7 HD2 0.03 0.07 0.25 -0.04 3.68 3.98 1y2iA1 PRO 7 HD3 0.03 0.22 0.26 -0.04 3.65 4.11 1y2iA1 THR 8 H 0.03 0.11 -0.05 -0.55 8.28 7.83 1y2iA1 THR 8 HA 0.03 0.24 0.82 -0.75 4.39 4.72 1y2iA1 THR 8 HB 0.03 0.02 -0.02 -0.04 4.32 4.30 1y2iA1 THR 8 HG23 0.05 0.01 -0.15 -0.04 1.22 1.09 1y2iA1 LEU 9 H 0.00 0.21 -0.04 -0.55 8.37 8.00 1y2iA1 LEU 9 HA 0.01 0.15 0.82 -0.75 4.35 4.57 1y2iA1 LEU 9 HB2 -0.01 -0.06 -0.01 -0.04 1.64 1.52 1y2iA1 LEU 9 HB3 -0.01 0.09 -0.04 -0.04 1.64 1.64 1y2iA1 LEU 9 HG -0.00 -0.07 -0.45 -0.04 1.64 1.08 1y2iA1 LEU 9 HD13 -0.03 0.01 -0.19 -0.04 0.93 0.68 1y2iA1 LEU 9 HD23 0.01 0.03 -0.13 -0.04 0.89 0.75 1y2iA1 GLU 10 H 0.01 0.16 -0.02 -0.55 8.60 8.20 1y2iA1 GLU 10 HA 0.01 0.05 0.56 -0.75 4.29 4.15 1y2iA1 GLU 10 HB2 0.01 -0.00 0.14 -0.04 2.09 2.19 1y2iA1 GLU 10 HB3 0.00 0.04 -0.04 -0.04 1.99 1.96 1y2iA1 GLU 10 HG2 0.01 0.02 0.04 -0.04 2.34 2.36 1y2iA1 GLU 10 HG3 0.01 -0.00 0.06 -0.04 2.34 2.36 1y2iA1 GLY 11 H 0.00 0.16 0.19 -0.55 8.43 8.23 1y2iA1 GLY 11 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.85 1y2iA1 GLY 11 HA3 -0.00 0.15 0.63 -0.51 4.01 4.27 1y2iA1 LEU 12 H -0.01 0.53 -0.27 -0.55 8.37 8.09 1y2iA1 LEU 12 HA -0.01 0.11 0.96 -0.75 4.35 4.66 1y2iA1 LEU 12 HB2 -0.02 0.01 -0.11 -0.04 1.64 1.48 1y2iA1 LEU 12 HB3 -0.03 -0.05 -0.07 -0.04 1.64 1.45 1y2iA1 LEU 12 HG -0.01 0.04 -0.31 -0.04 1.64 1.32 1y2iA1 LEU 12 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1y2iA1 LEU 12 HD23 -0.02 0.03 -0.22 -0.04 0.89 0.64 1y2iA1 THR 13 H -0.02 0.55 0.27 -0.55 8.28 8.54 1y2iA1 THR 13 HA -0.01 0.10 0.72 -0.75 4.39 4.45 1y2iA1 THR 13 HB -0.01 0.01 0.08 -0.04 4.32 4.36 1y2iA1 THR 13 HG23 0.00 0.03 -0.11 -0.04 1.22 1.10 1y2iA1 ILE 14 H -0.03 0.15 0.09 -0.55 8.25 7.91 1y2iA1 ILE 14 HA -0.12 0.19 0.88 -0.75 4.18 4.37 1y2iA1 ILE 14 HB -0.11 -0.03 0.12 -0.04 1.89 1.83 1y2iA1 ILE 14 HG12 -0.20 0.05 -0.08 -0.04 1.49 1.22 1y2iA1 ILE 14 HG13 -0.09 -0.12 -0.07 -0.04 1.21 0.89 1y2iA1 ILE 14 HG23 -0.82 0.02 -0.21 -0.04 0.93 -0.12 1y2iA1 ILE 14 HD13 -0.08 0.01 -0.01 -0.04 0.88 0.76 1y2iA1 VAL 15 H -0.10 0.55 0.28 -0.55 8.24 8.42 1y2iA1 VAL 15 HA -0.01 0.15 0.65 -0.75 4.13 4.16 1y2iA1 VAL 15 HB -0.01 -0.01 0.03 -0.04 2.12 2.08 1y2iA1 VAL 15 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.74 1y2iA1 VAL 15 HG23 -0.04 0.02 -0.24 -0.04 0.95 0.64 1y2iA1 GLU 16 H -0.14 0.27 0.16 -0.55 8.60 8.35 1y2iA1 GLU 16 HA 0.03 0.10 0.51 -0.75 4.29 4.17 1y2iA1 GLU 16 HB2 -0.03 -0.04 -0.17 -0.04 2.09 1.80 1y2iA1 GLU 16 HB3 -0.03 -0.02 -0.07 -0.04 1.99 1.82 1y2iA1 GLU 16 HG2 0.03 -0.00 0.10 -0.04 2.34 2.43 1y2iA1 GLU 16 HG3 0.01 0.08 0.09 -0.04 2.34 2.47 1y2iA1 TYR 17 H 0.20 0.20 0.11 -0.55 8.29 8.25 1y2iA1 TYR 17 HA -0.00 0.17 0.91 -0.75 4.56 4.88 1y2iA1 TYR 17 HB2 -0.00 -0.00 0.16 -0.04 3.06 3.17 1y2iA1 TYR 17 HB3 0.00 -0.03 0.02 -0.04 2.98 2.93 1y2iA1 TYR 17 HD2 0.00 0.00 -0.06 -0.04 7.15 7.05 1y2iA1 TYR 17 HE2 0.00 0.05 -0.07 -0.04 6.85 6.78 1y2iA1 CYS 18 H 0.03 0.81 0.29 -0.55 8.50 9.09 1y2iA1 CYS 18 HA 0.04 0.18 0.79 -0.75 4.58 4.83 1y2iA1 CYS 18 HB2 0.00 0.00 -0.11 -0.04 2.97 2.82 1y2iA1 CYS 18 HB3 0.01 0.06 0.07 -0.04 2.97 3.06 1y2iA1 GLY 19 H 0.09 -0.00 -0.12 -0.55 8.43 7.86 1y2iA1 GLY 19 HA2 0.04 -0.05 0.34 -0.51 4.01 3.83 1y2iA1 GLY 19 HA3 0.03 0.24 0.70 -0.51 4.01 4.46 1y2iA1 VAL 20 H 0.02 0.07 0.18 -0.55 8.24 7.97 1y2iA1 VAL 20 HA 0.03 0.22 0.83 -0.75 4.13 4.46 1y2iA1 VAL 20 HB 0.01 -0.04 0.16 -0.04 2.12 2.20 1y2iA1 VAL 20 HG13 0.00 0.02 -0.02 -0.04 0.97 0.93 1y2iA1 VAL 20 HG23 0.02 -0.02 0.06 -0.04 0.95 0.96 1y2iA1 VAL 21 H 0.02 0.56 0.40 -0.55 8.24 8.67 1y2iA1 VAL 21 HA 0.01 0.17 0.85 -0.75 4.13 4.40 1y2iA1 VAL 21 HB 0.02 0.08 0.06 -0.04 2.12 2.24 1y2iA1 VAL 21 HG13 0.02 0.01 -0.22 -0.04 0.97 0.74 1y2iA1 VAL 21 HG23 0.04 -0.02 -0.18 -0.04 0.95 0.75 1y2iA1 THR 22 H -0.01 0.23 0.20 -0.55 8.28 8.15 1y2iA1 THR 22 HA -0.06 0.24 0.85 -0.75 4.39 4.66 1y2iA1 THR 22 HB -0.06 0.09 0.22 -0.04 4.32 4.53 1y2iA1 THR 22 HG23 -0.03 -0.03 -0.13 -0.04 1.22 1.00 1y2iA1 GLY 23 H -0.12 0.63 0.41 -0.55 8.43 8.80 1y2iA1 GLY 23 HA2 -0.06 0.05 0.49 -0.51 4.01 3.98 1y2iA1 GLY 23 HA3 -0.11 0.23 0.48 -0.51 4.01 4.10 1y2iA1 GLU 24 H -0.06 0.28 0.28 -0.55 8.60 8.55 1y2iA1 GLU 24 HA -0.10 0.25 0.66 -0.75 4.29 4.34 1y2iA1 GLU 24 HB2 -0.06 0.13 0.18 -0.04 2.09 2.30 1y2iA1 GLU 24 HB3 -0.08 0.00 0.15 -0.04 1.99 2.02 1y2iA1 GLU 24 HG2 -0.04 -0.06 -0.05 -0.04 2.34 2.15 1y2iA1 GLU 24 HG3 -0.04 -0.01 -0.13 -0.04 2.34 2.11 1y2iA1 ALA 25 H -0.05 0.77 0.37 -0.55 8.40 8.94 1y2iA1 ALA 25 HA -0.02 -0.01 0.55 -0.75 4.34 4.11 1y2iA1 ALA 25 HB3 -0.01 0.00 0.05 -0.04 1.41 1.42 1y2iA1 ILE 26 H -0.00 0.13 0.17 -0.55 8.25 8.00 1y2iA1 ILE 26 HA -0.00 0.44 0.92 -0.75 4.18 4.79 1y2iA1 ILE 26 HB -0.01 -0.09 0.06 -0.04 1.89 1.81 1y2iA1 ILE 26 HG12 -0.02 0.11 -0.15 -0.04 1.49 1.38 1y2iA1 ILE 26 HG13 -0.02 -0.06 -0.40 -0.04 1.21 0.70 1y2iA1 ILE 26 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.61 1y2iA1 ILE 26 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.70 1y2iA1 LEU 27 H 0.01 0.89 0.26 -0.55 8.37 8.99 1y2iA1 LEU 27 HA 0.03 -0.02 0.81 -0.75 4.35 4.42 1y2iA1 LEU 27 HB2 0.04 0.03 0.05 -0.04 1.64 1.72 1y2iA1 LEU 27 HB3 0.01 0.13 0.26 -0.04 1.64 1.99 1y2iA1 LEU 27 HG 0.07 -0.09 0.02 -0.04 1.64 1.60 1y2iA1 LEU 27 HD13 0.13 -0.01 -0.13 -0.04 0.93 0.88 1y2iA1 LEU 27 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.71 1y2iA1 GLY 28 H 0.04 0.09 0.15 -0.55 8.43 8.16 1y2iA1 GLY 28 HA2 0.01 0.12 0.35 -0.51 4.01 3.99 1y2iA1 GLY 28 HA3 0.04 -0.03 0.35 -0.51 4.01 3.86 1y2iA1 ALA 29 H 0.02 0.12 0.16 -0.55 8.40 8.16 1y2iA1 ALA 29 HA 0.07 0.47 0.51 -0.75 4.34 4.63 1y2iA1 ALA 29 HB3 0.02 -0.00 0.12 -0.04 1.41 1.50 1y2iA1 ASN 30 H 0.07 0.08 -0.13 -0.55 8.53 8.01 1y2iA1 ASN 30 HA 0.10 0.09 0.46 -0.75 4.76 4.65 1y2iA1 ASN 30 HB2 0.08 0.07 0.06 -0.04 2.88 3.04 1y2iA1 ASN 30 HB3 0.06 0.01 0.10 -0.04 2.79 2.92 1y2iA1 ASN 30 HD21 0.08 0.03 -0.02 -0.04 7.03 7.08 1y2iA1 ASN 30 HD22 0.08 0.04 -0.06 -0.04 7.74 7.76 1y2iA1 ILE 31 H 0.15 0.17 -0.24 -0.55 8.25 7.78 1y2iA1 ILE 31 HA 0.38 0.05 0.36 -0.75 4.18 4.22 1y2iA1 ILE 31 HB 0.16 0.22 0.07 -0.04 1.89 2.30 1y2iA1 ILE 31 HG12 0.10 -0.08 0.08 -0.04 1.49 1.55 1y2iA1 ILE 31 HG13 0.07 0.05 0.05 -0.04 1.21 1.35 1y2iA1 ILE 31 HG23 0.16 0.00 -0.09 -0.04 0.93 0.96 1y2iA1 ILE 31 HD13 0.17 -0.01 -0.05 -0.04 0.88 0.95 1y2iA1 PHE 32 H 0.27 0.37 -0.20 -0.55 8.34 8.24 1y2iA1 PHE 32 HA 0.19 -0.03 0.49 -0.75 4.62 4.52 1y2iA1 PHE 32 HB2 -0.08 0.23 0.17 -0.04 3.15 3.43 1y2iA1 PHE 32 HB3 0.00 0.02 0.17 -0.04 3.06 3.21 1y2iA1 PHE 32 HD2 -0.28 0.01 -0.14 -0.04 7.28 6.82 1y2iA1 PHE 32 HE2 -0.25 0.00 -0.07 -0.04 7.38 7.03 1y2iA1 PHE 32 HZ -0.06 0.01 -0.02 -0.04 7.32 7.20 1y2iA1 ARG 33 H 0.23 0.75 0.05 -0.55 8.46 8.94 1y2iA1 ARG 33 HA 0.14 -0.00 0.54 -0.75 4.34 4.26 1y2iA1 ARG 33 HB2 0.10 0.05 0.15 -0.04 1.90 2.15 1y2iA1 ARG 33 HB3 0.07 -0.01 0.05 -0.04 1.80 1.86 1y2iA1 ARG 33 HG2 0.12 -0.00 0.05 -0.04 1.67 1.79 1y2iA1 ARG 33 HG3 0.15 0.09 0.07 -0.04 1.67 1.93 1y2iA1 ARG 33 HD2 0.05 0.01 -0.00 -0.04 3.22 3.24 1y2iA1 ARG 33 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.19 1y2iA1 ASP 34 H 0.14 0.48 -0.19 -0.55 8.40 8.28 1y2iA1 ASP 34 HA -0.10 0.07 0.49 -0.75 4.63 4.33 1y2iA1 ASP 34 HB2 0.14 0.06 0.17 -0.04 2.71 3.04 1y2iA1 ASP 34 HB3 -0.58 -0.04 -0.04 -0.04 2.70 1.99 1y2iA1 PHE 35 H 0.30 0.45 -0.04 -0.55 8.34 8.50 1y2iA1 PHE 35 HA -0.05 0.19 0.93 -0.75 4.62 4.93 1y2iA1 PHE 35 HB2 0.13 0.12 0.06 -0.04 3.15 3.43 1y2iA1 PHE 35 HB3 -0.20 -0.18 0.00 -0.04 3.06 2.64 1y2iA1 PHE 35 HD2 0.03 0.05 -0.10 -0.04 7.28 7.22 1y2iA1 PHE 35 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.29 1y2iA1 PHE 35 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.25 1y2iA1 PHE 36 H 0.11 0.47 0.16 -0.55 8.34 8.53 1y2iA1 PHE 36 HA -0.25 0.12 0.86 -0.75 4.62 4.59 1y2iA1 PHE 36 HB2 -1.70 0.13 0.21 -0.04 3.15 1.75 1y2iA1 PHE 36 HB3 -0.99 0.01 0.02 -0.04 3.06 2.05 1y2iA1 PHE 36 HD2 -0.28 0.04 -0.01 -0.04 7.28 6.99 1y2iA1 PHE 36 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.20 1y2iA1 PHE 36 HZ 0.11 -0.01 -0.08 -0.04 7.32 7.29 1y2iA1 ALA 37 H -0.06 0.49 0.22 -0.55 8.40 8.50 1y2iA1 ALA 37 HA 0.06 0.06 0.32 -0.75 4.34 4.03 1y2iA1 ALA 37 HB3 0.10 0.04 0.11 -0.04 1.41 1.62 1y2iA1 GLY 38 H -0.03 0.09 -0.41 -0.55 8.43 7.53 1y2iA1 GLY 38 HA2 -0.01 0.11 0.40 -0.51 4.01 4.00 1y2iA1 GLY 38 HA3 -0.03 -0.02 0.21 -0.51 4.01 3.67 1y2iA1 ILE 39 H -0.04 0.40 -0.38 -0.55 8.25 7.68 1y2iA1 ILE 39 HA -0.03 -0.06 0.26 -0.75 4.18 3.60 1y2iA1 ILE 39 HB -0.07 0.13 0.12 -0.04 1.89 2.02 1y2iA1 ILE 39 HG12 -0.03 -0.10 0.03 -0.04 1.49 1.35 1y2iA1 ILE 39 HG13 -0.07 -0.03 -0.01 -0.04 1.21 1.06 1y2iA1 ILE 39 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.58 1y2iA1 ILE 39 HD13 -0.32 0.02 0.13 -0.04 0.88 0.67 1y2iA1 ARG 40 H -0.01 0.11 0.20 -0.55 8.46 8.21 1y2iA1 ARG 40 HA -0.01 0.17 0.86 -0.75 4.34 4.61 1y2iA1 ARG 40 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.93 1y2iA1 ARG 40 HB3 -0.00 -0.05 0.02 -0.04 1.80 1.72 1y2iA1 ARG 40 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1y2iA1 ARG 40 HG3 -0.01 0.18 -0.17 -0.04 1.67 1.64 1y2iA1 ARG 40 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.13 1y2iA1 ARG 40 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.19 1y2iA1 ASP 41 H -0.00 0.12 0.11 -0.55 8.40 8.08 1y2iA1 ASP 41 HA -0.00 0.02 0.32 -0.75 4.63 4.21 1y2iA1 ASP 41 HB2 -0.00 0.22 -0.07 -0.04 2.71 2.82 1y2iA1 ASP 41 HB3 0.00 -0.08 0.19 -0.04 2.70 2.77 1y2iA1 ILE 42 H 0.00 0.17 0.15 -0.55 8.25 8.02 1y2iA1 ILE 42 HA 0.00 0.19 0.92 -0.75 4.18 4.55 1y2iA1 ILE 42 HB 0.01 -0.03 0.14 -0.04 1.89 1.97 1y2iA1 ILE 42 HG12 0.00 0.14 -0.24 -0.04 1.49 1.35 1y2iA1 ILE 42 HG13 0.00 -0.07 -0.15 -0.04 1.21 0.95 1y2iA1 ILE 42 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.77 1y2iA1 ILE 42 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 1y2iA1 VAL 43 H 0.02 0.28 0.08 -0.55 8.24 8.07 1y2iA1 VAL 43 HA 0.04 0.13 1.01 -0.75 4.13 4.55 1y2iA1 VAL 43 HB 0.10 0.02 0.09 -0.04 2.12 2.29 1y2iA1 VAL 43 HG13 0.10 -0.01 -0.06 -0.04 0.97 0.96 1y2iA1 VAL 43 HG23 0.02 0.04 -0.13 -0.04 0.95 0.83 1y2iA1 GLY 44 H 0.03 0.15 0.15 -0.55 8.43 8.21 1y2iA1 GLY 44 HA2 0.08 0.19 0.63 -0.51 4.01 4.39 1y2iA1 GLY 44 HA3 0.02 0.04 0.35 -0.51 4.01 3.90 1y2iA1 GLY 45 H 0.03 0.21 0.16 -0.55 8.43 8.29 1y2iA1 GLY 45 HA2 -0.38 0.06 0.41 -0.51 4.01 3.59 1y2iA1 GLY 45 HA3 -0.09 0.09 0.33 -0.51 4.01 3.82 1y2iA1 ARG 46 H -0.05 -0.01 -0.34 -0.55 8.46 7.51 1y2iA1 ARG 46 HA -0.06 0.13 0.40 -0.75 4.34 4.06 1y2iA1 ARG 46 HB2 -0.03 -0.09 0.06 -0.04 1.90 1.80 1y2iA1 ARG 46 HB3 -0.03 0.06 -0.08 -0.04 1.80 1.71 1y2iA1 ARG 46 HG2 -0.03 0.05 0.01 -0.04 1.67 1.66 1y2iA1 ARG 46 HG3 -0.02 -0.04 0.00 -0.04 1.67 1.57 1y2iA1 ARG 46 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1y2iA1 ARG 46 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.18 1y2iA1 SER 47 H -0.06 0.05 -0.14 -0.55 8.46 7.76 1y2iA1 SER 47 HA -0.06 0.29 1.01 -0.75 4.49 4.97 1y2iA1 SER 47 HB2 -0.03 0.01 0.00 -0.04 3.95 3.89 1y2iA1 SER 47 HB3 -0.03 0.03 0.03 -0.04 3.93 3.92 1y2iA1 GLY 48 H -0.15 0.41 0.02 -0.55 8.43 8.16 1y2iA1 GLY 48 HA2 -0.07 0.04 0.43 -0.51 4.01 3.90 1y2iA1 GLY 48 HA3 -0.26 0.03 0.26 -0.51 4.01 3.52 1y2iA1 ALA 49 H -0.05 0.20 0.23 -0.55 8.40 8.23 1y2iA1 ALA 49 HA -0.07 0.13 0.44 -0.75 4.34 4.09 1y2iA1 ALA 49 HB3 0.13 0.04 0.13 -0.04 1.41 1.66 1y2iA1 TYR 50 H -0.08 0.16 -0.14 -0.55 8.29 7.68 1y2iA1 TYR 50 HA -0.36 0.06 0.39 -0.75 4.56 3.90 1y2iA1 TYR 50 HB2 -2.21 -0.01 -0.05 -0.04 3.06 0.74 1y2iA1 TYR 50 HB3 -0.80 0.32 0.01 -0.04 2.98 2.47 1y2iA1 TYR 50 HD2 -0.25 -0.01 -0.18 -0.04 7.15 6.66 1y2iA1 TYR 50 HE2 -0.09 0.00 -0.12 -0.04 6.85 6.60 1y2iA1 GLU 51 H -0.96 0.35 -0.47 -0.55 8.60 6.97 1y2iA1 GLU 51 HA -0.20 -0.03 0.33 -0.75 4.29 3.63 1y2iA1 GLU 51 HB2 -0.64 -0.17 0.14 -0.04 2.09 1.38 1y2iA1 GLU 51 HB3 -0.43 0.44 0.14 -0.04 1.99 2.09 1y2iA1 GLU 51 HG2 -0.16 0.14 0.00 -0.04 2.34 2.28 1y2iA1 GLU 51 HG3 -0.14 0.00 -0.25 -0.04 2.34 1.91 1y2iA1 LYS 52 H -0.21 0.39 -0.27 -0.55 8.42 7.77 1y2iA1 LYS 52 HA -0.09 0.04 0.50 -0.75 4.32 4.02 1y2iA1 LYS 52 HB2 -0.14 0.17 0.12 -0.04 1.87 1.97 1y2iA1 LYS 52 HB3 -0.09 -0.04 0.03 -0.04 1.79 1.66 1y2iA1 LYS 52 HG2 -0.06 -0.02 0.02 -0.04 1.46 1.36 1y2iA1 LYS 52 HG3 -0.11 0.02 0.03 -0.04 1.46 1.37 1y2iA1 LYS 52 HD2 -0.01 0.02 0.07 -0.04 1.69 1.73 1y2iA1 LYS 52 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 1y2iA1 LYS 52 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.90 1y2iA1 LYS 52 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1y2iA1 GLU 53 H -0.20 0.34 -0.31 -0.55 8.60 7.88 1y2iA1 GLU 53 HA -0.12 0.04 0.42 -0.75 4.29 3.88 1y2iA1 GLU 53 HB2 0.01 0.19 0.18 -0.04 2.09 2.42 1y2iA1 GLU 53 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.89 1y2iA1 GLU 53 HG2 -0.90 0.07 0.05 -0.04 2.34 1.52 1y2iA1 GLU 53 HG3 -1.03 -0.02 0.01 -0.04 2.34 1.27 1y2iA1 LEU 54 H 0.09 0.46 0.03 -0.55 8.37 8.41 1y2iA1 LEU 54 HA 0.18 0.06 0.41 -0.75 4.35 4.25 1y2iA1 LEU 54 HB2 0.13 0.03 0.11 -0.04 1.64 1.87 1y2iA1 LEU 54 HB3 0.22 -0.01 -0.02 -0.04 1.64 1.78 1y2iA1 LEU 54 HG 0.48 0.07 -0.05 -0.04 1.64 2.11 1y2iA1 LEU 54 HD13 0.30 -0.01 -0.07 -0.04 0.93 1.10 1y2iA1 LEU 54 HD23 0.29 0.01 -0.06 -0.04 0.89 1.09 1y2iA1 ARG 55 H 0.01 0.71 -0.16 -0.55 8.46 8.47 1y2iA1 ARG 55 HA 0.05 -0.02 0.34 -0.75 4.34 3.95 1y2iA1 ARG 55 HB2 -0.01 -0.04 0.02 -0.04 1.90 1.83 1y2iA1 ARG 55 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.81 1y2iA1 ARG 55 HG2 -0.05 0.33 0.20 -0.04 1.67 2.10 1y2iA1 ARG 55 HG3 -0.03 0.08 0.05 -0.04 1.67 1.73 1y2iA1 ARG 55 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1y2iA1 ARG 55 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.07 1y2iA1 LYS 56 H -0.01 0.47 -0.25 -0.55 8.42 8.08 1y2iA1 LYS 56 HA 0.01 0.00 0.58 -0.75 4.32 4.15 1y2iA1 LYS 56 HB2 -0.03 0.15 0.17 -0.04 1.87 2.12 1y2iA1 LYS 56 HB3 -0.01 0.08 0.09 -0.04 1.79 1.92 1y2iA1 LYS 56 HG2 0.00 0.00 -0.02 -0.04 1.46 1.40 1y2iA1 LYS 56 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.44 1y2iA1 LYS 56 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 1y2iA1 LYS 56 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1y2iA1 LYS 56 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1y2iA1 LYS 56 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 1y2iA1 ALA 57 H 0.04 0.62 -0.10 -0.55 8.40 8.42 1y2iA1 ALA 57 HA 0.03 -0.01 0.41 -0.75 4.34 4.01 1y2iA1 ALA 57 HB3 0.07 0.03 0.06 -0.04 1.41 1.53 1y2iA1 ARG 58 H 0.09 0.72 -0.03 -0.55 8.46 8.69 1y2iA1 ARG 58 HA 0.05 0.02 0.23 -0.75 4.34 3.89 1y2iA1 ARG 58 HB2 0.11 0.07 0.10 -0.04 1.90 2.13 1y2iA1 ARG 58 HB3 0.25 -0.05 -0.06 -0.04 1.80 1.90 1y2iA1 ARG 58 HG2 0.09 -0.01 -0.06 -0.04 1.67 1.65 1y2iA1 ARG 58 HG3 0.17 0.14 -0.04 -0.04 1.67 1.90 1y2iA1 ARG 58 HD2 0.19 -0.02 -0.08 -0.04 3.22 3.28 1y2iA1 ARG 58 HD3 0.28 -0.03 -0.09 -0.04 3.22 3.34 1y2iA1 GLU 59 H 0.06 0.57 -0.23 -0.55 8.60 8.45 1y2iA1 GLU 59 HA 0.07 -0.04 0.29 -0.75 4.29 3.85 1y2iA1 GLU 59 HB2 0.00 -0.00 0.12 -0.04 2.09 2.16 1y2iA1 GLU 59 HB3 0.02 0.13 0.21 -0.04 1.99 2.31 1y2iA1 GLU 59 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 1y2iA1 GLU 59 HG3 0.02 0.00 -0.39 -0.04 2.34 1.93 1y2iA1 ILE 60 H 0.03 0.57 -0.18 -0.55 8.25 8.12 1y2iA1 ILE 60 HA 0.02 -0.02 0.55 -0.75 4.18 3.97 1y2iA1 ILE 60 HB 0.01 0.18 0.17 -0.04 1.89 2.21 1y2iA1 ILE 60 HG12 0.01 -0.07 0.06 -0.04 1.49 1.45 1y2iA1 ILE 60 HG13 0.01 -0.00 0.07 -0.04 1.21 1.25 1y2iA1 ILE 60 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1y2iA1 ILE 60 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 1y2iA1 ALA 61 H -0.01 0.57 -0.19 -0.55 8.40 8.23 1y2iA1 ALA 61 HA -0.08 -0.02 0.34 -0.75 4.34 3.82 1y2iA1 ALA 61 HB3 -0.17 0.03 -0.13 -0.04 1.41 1.11 1y2iA1 PHE 62 H 0.06 0.73 -0.07 -0.55 8.34 8.51 1y2iA1 PHE 62 HA -0.19 -0.02 0.36 -0.75 4.62 4.01 1y2iA1 PHE 62 HB2 -0.22 0.10 0.03 -0.04 3.15 3.03 1y2iA1 PHE 62 HB3 -0.54 -0.03 -0.08 -0.04 3.06 2.37 1y2iA1 PHE 62 HD2 -0.64 0.07 -0.13 -0.04 7.28 6.54 1y2iA1 PHE 62 HE2 -0.14 -0.02 -0.13 -0.04 7.38 7.05 1y2iA1 PHE 62 HZ -0.09 -0.02 -0.15 -0.04 7.32 7.02 1y2iA1 GLU 63 H 0.05 0.60 -0.19 -0.55 8.60 8.52 1y2iA1 GLU 63 HA 0.09 -0.00 0.47 -0.75 4.29 4.10 1y2iA1 GLU 63 HB2 0.03 0.22 0.26 -0.04 2.09 2.56 1y2iA1 GLU 63 HB3 0.03 -0.00 0.00 -0.04 1.99 1.98 1y2iA1 GLU 63 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 1y2iA1 GLU 63 HG3 0.06 -0.04 0.06 -0.04 2.34 2.38 1y2iA1 GLU 64 H 0.00 0.54 -0.10 -0.55 8.60 8.50 1y2iA1 GLU 64 HA 0.02 -0.00 0.51 -0.75 4.29 4.06 1y2iA1 GLU 64 HB2 -0.01 0.09 0.24 -0.04 2.09 2.36 1y2iA1 GLU 64 HB3 -0.04 0.07 0.29 -0.04 1.99 2.27 1y2iA1 GLU 64 HG2 -0.01 0.06 0.08 -0.04 2.34 2.43 1y2iA1 GLU 64 HG3 -0.00 -0.05 0.13 -0.04 2.34 2.38 1y2iA1 LEU 65 H -0.02 0.39 -0.20 -0.55 8.37 7.99 1y2iA1 LEU 65 HA 0.01 0.14 0.18 -0.75 4.35 3.92 1y2iA1 LEU 65 HB2 -0.14 0.01 -0.21 -0.04 1.64 1.27 1y2iA1 LEU 65 HB3 -0.04 0.05 0.05 -0.04 1.64 1.67 1y2iA1 LEU 65 HG 0.15 -0.02 -0.36 -0.04 1.64 1.36 1y2iA1 LEU 65 HD13 -0.04 -0.03 -0.51 -0.04 0.93 0.31 1y2iA1 LEU 65 HD23 0.08 -0.00 -0.24 -0.04 0.89 0.69 1y2iA1 GLY 66 H 0.22 0.67 -0.12 -0.55 8.43 8.66 1y2iA1 GLY 66 HA2 0.22 0.01 0.29 -0.51 4.01 4.02 1y2iA1 GLY 66 HA3 0.36 0.09 0.23 -0.51 4.01 4.18 1y2iA1 SER 67 H 0.09 0.55 -0.21 -0.55 8.46 8.34 1y2iA1 SER 67 HA 0.04 0.03 0.65 -0.75 4.49 4.46 1y2iA1 SER 67 HB2 0.03 -0.07 0.11 -0.04 3.95 3.98 1y2iA1 SER 67 HB3 0.05 0.25 0.19 -0.04 3.93 4.37 1y2iA1 GLN 68 H 0.04 0.72 -0.04 -0.55 8.47 8.65 1y2iA1 GLN 68 HA 0.02 -0.02 0.52 -0.75 4.36 4.13 1y2iA1 GLN 68 HB2 0.02 0.29 0.27 -0.04 2.15 2.70 1y2iA1 GLN 68 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1y2iA1 GLN 68 HG2 0.01 -0.01 0.06 -0.04 2.40 2.41 1y2iA1 GLN 68 HG3 0.01 -0.05 0.12 -0.04 2.39 2.43 1y2iA1 GLN 68 HE21 -0.01 -0.04 0.06 -0.04 6.97 6.94 1y2iA1 GLN 68 HE22 -0.00 -0.03 0.07 -0.04 7.69 7.69 1y2iA1 ALA 69 H 0.05 0.50 -0.22 -0.55 8.40 8.18 1y2iA1 ALA 69 HA 0.01 -0.00 0.40 -0.75 4.34 3.99 1y2iA1 ALA 69 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1y2iA1 ARG 70 H 0.02 0.51 -0.23 -0.55 8.46 8.22 1y2iA1 ARG 70 HA -0.01 0.12 0.40 -0.75 4.34 4.10 1y2iA1 ARG 70 HB2 0.02 0.14 0.29 -0.04 1.90 2.31 1y2iA1 ARG 70 HB3 0.01 -0.02 0.05 -0.04 1.80 1.80 1y2iA1 ARG 70 HG2 -0.00 -0.03 0.06 -0.04 1.67 1.65 1y2iA1 ARG 70 HG3 -0.00 0.03 0.04 -0.04 1.67 1.71 1y2iA1 ARG 70 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 1y2iA1 ARG 70 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 1y2iA1 ALA 71 H 0.01 0.48 -0.24 -0.55 8.40 8.10 1y2iA1 ALA 71 HA 0.00 0.01 0.32 -0.75 4.34 3.92 1y2iA1 ALA 71 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1y2iA1 LEU 72 H 0.00 0.32 -0.34 -0.55 8.37 7.81 1y2iA1 LEU 72 HA 0.00 0.07 0.64 -0.75 4.35 4.31 1y2iA1 LEU 72 HB2 0.00 0.04 0.10 -0.04 1.64 1.74 1y2iA1 LEU 72 HB3 0.00 -0.04 0.12 -0.04 1.64 1.68 1y2iA1 LEU 72 HG 0.01 0.08 0.04 -0.04 1.64 1.72 1y2iA1 LEU 72 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 1y2iA1 LEU 72 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1y2iA1 GLY 73 H -0.01 0.40 -0.33 -0.55 8.43 7.94 1y2iA1 GLY 73 HA2 -0.01 0.05 0.27 -0.51 4.01 3.82 1y2iA1 GLY 73 HA3 -0.01 0.05 0.63 -0.51 4.01 4.17 1y2iA1 ALA 74 H -0.02 0.35 -0.02 -0.55 8.40 8.16 1y2iA1 ALA 74 HA -0.04 -0.01 0.30 -0.75 4.34 3.84 1y2iA1 ALA 74 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.32 1y2iA1 ASP 75 H -0.07 0.30 0.42 -0.55 8.40 8.51 1y2iA1 ASP 75 HA -0.08 0.25 0.88 -0.75 4.63 4.93 1y2iA1 ASP 75 HB2 -0.07 -0.01 0.19 -0.04 2.71 2.79 1y2iA1 ASP 75 HB3 -0.05 0.05 0.05 -0.04 2.70 2.70 1y2iA1 ALA 76 H -0.09 0.39 0.35 -0.55 8.40 8.50 1y2iA1 ALA 76 HA -0.21 0.40 0.61 -0.75 4.34 4.38 1y2iA1 ALA 76 HB3 -0.09 -0.03 -0.08 -0.04 1.41 1.17 1y2iA1 VAL 77 H -0.15 0.79 0.29 -0.55 8.24 8.62 1y2iA1 VAL 77 HA 0.01 0.24 0.75 -0.75 4.13 4.38 1y2iA1 VAL 77 HB 0.25 -0.04 0.07 -0.04 2.12 2.36 1y2iA1 VAL 77 HG13 0.13 -0.01 -0.35 -0.04 0.97 0.70 1y2iA1 VAL 77 HG23 0.06 -0.00 -0.31 -0.04 0.95 0.65 1y2iA1 VAL 78 H 0.04 0.65 0.23 -0.55 8.24 8.60 1y2iA1 VAL 78 HA 0.06 0.19 0.86 -0.75 4.13 4.49 1y2iA1 VAL 78 HB 0.01 0.00 -0.04 -0.04 2.12 2.05 1y2iA1 VAL 78 HG13 0.07 0.04 0.01 -0.04 0.97 1.05 1y2iA1 VAL 78 HG23 0.01 0.01 -0.25 -0.04 0.95 0.68 1y2iA1 GLY 79 H 0.06 0.57 -0.11 -0.55 8.43 8.40 1y2iA1 GLY 79 HA2 0.05 0.09 -0.05 -0.51 4.01 3.59 1y2iA1 GLY 79 HA3 0.05 -0.05 0.27 -0.51 4.01 3.78 1y2iA1 ILE 80 H 0.08 0.27 0.23 -0.55 8.25 8.28 1y2iA1 ILE 80 HA 0.05 0.32 0.74 -0.75 4.18 4.53 1y2iA1 ILE 80 HB 0.14 -0.15 -0.30 -0.04 1.89 1.54 1y2iA1 ILE 80 HG12 0.13 0.02 -0.24 -0.04 1.49 1.36 1y2iA1 ILE 80 HG13 0.15 0.07 -0.38 -0.04 1.21 1.00 1y2iA1 ILE 80 HG23 0.11 -0.02 -0.31 -0.04 0.93 0.67 1y2iA1 ILE 80 HD13 0.42 -0.05 -0.17 -0.04 0.88 1.04 1y2iA1 ASP 81 H -0.00 0.64 0.39 -0.55 8.40 8.89 1y2iA1 ASP 81 HA 0.02 0.12 0.90 -0.75 4.63 4.92 1y2iA1 ASP 81 HB2 -0.01 0.02 0.10 -0.04 2.71 2.79 1y2iA1 ASP 81 HB3 -0.02 -0.02 -0.12 -0.04 2.70 2.50 1y2iA1 ILE 82 H 0.01 0.18 0.15 -0.55 8.25 8.03 1y2iA1 ILE 82 HA -0.14 0.34 1.16 -0.75 4.18 4.79 1y2iA1 ILE 82 HB 0.01 -0.05 0.09 -0.04 1.89 1.90 1y2iA1 ILE 82 HG12 -0.01 0.05 -0.13 -0.04 1.49 1.36 1y2iA1 ILE 82 HG13 0.06 -0.08 -0.29 -0.04 1.21 0.86 1y2iA1 ILE 82 HG23 -0.24 -0.00 -0.15 -0.04 0.93 0.49 1y2iA1 ILE 82 HD13 0.20 -0.01 -0.08 -0.04 0.88 0.95 1y2iA1 ASP 83 H -0.21 0.87 0.39 -0.55 8.40 8.90 1y2iA1 ASP 83 HA -0.06 0.18 1.10 -0.75 4.63 5.10 1y2iA1 ASP 83 HB2 -0.07 0.00 0.00 -0.04 2.71 2.60 1y2iA1 ASP 83 HB3 -0.02 0.01 -0.01 -0.04 2.70 2.65 1y2iA1 TYR 84 H 0.15 0.22 0.20 -0.55 8.29 8.32 1y2iA1 TYR 84 HA -0.00 0.22 1.02 -0.75 4.56 5.05 1y2iA1 TYR 84 HB2 0.02 -0.02 0.11 -0.04 3.06 3.12 1y2iA1 TYR 84 HB3 0.02 0.02 -0.01 -0.04 2.98 2.97 1y2iA1 TYR 84 HD2 0.04 0.03 -0.04 -0.04 7.15 7.13 1y2iA1 TYR 84 HE2 0.06 0.00 -0.09 -0.04 6.85 6.79 1y2iA1 GLU 85 H 0.06 0.33 0.18 -0.55 8.60 8.62 1y2iA1 GLU 85 HA 0.03 0.15 0.87 -0.75 4.29 4.60 1y2iA1 GLU 85 HB2 -0.01 -0.00 0.01 -0.04 2.09 2.05 1y2iA1 GLU 85 HB3 -0.00 0.00 0.00 -0.04 1.99 1.94 1y2iA1 GLU 85 HG2 -0.01 0.00 -0.09 -0.04 2.34 2.21 1y2iA1 GLU 85 HG3 0.01 0.10 -0.18 -0.04 2.34 2.24 1y2iA1 THR 86 H -0.01 0.15 0.11 -0.55 8.28 7.99 1y2iA1 THR 86 HA -0.08 0.13 0.76 -0.75 4.39 4.44 1y2iA1 THR 86 HB -0.06 -0.02 0.11 -0.04 4.32 4.31 1y2iA1 THR 86 HG23 -0.19 0.02 -0.12 -0.04 1.22 0.89 1y2iA1 VAL 87 H -0.11 0.27 0.19 -0.55 8.24 8.04 1y2iA1 VAL 87 HA -0.05 0.21 0.84 -0.75 4.13 4.37 1y2iA1 VAL 87 HB -0.04 -0.06 0.07 -0.04 2.12 2.05 1y2iA1 VAL 87 HG13 -0.03 0.05 -0.32 -0.04 0.97 0.63 1y2iA1 VAL 87 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.75 1y2iA1 GLY 88 H -0.05 0.17 0.12 -0.55 8.43 8.12 1y2iA1 GLY 88 HA2 -0.04 0.08 0.34 -0.51 4.01 3.87 1y2iA1 GLY 88 HA3 -0.07 0.11 0.67 -0.51 4.01 4.22 1y2iA1 GLN 89 H -0.04 0.16 0.17 -0.55 8.47 8.21 1y2iA1 GLN 89 HA -0.03 0.13 0.31 -0.75 4.36 4.01 1y2iA1 GLN 89 HB2 -0.03 -0.03 0.10 -0.04 2.15 2.16 1y2iA1 GLN 89 HB3 -0.02 0.07 0.05 -0.04 2.02 2.08 1y2iA1 GLN 89 HG2 -0.02 -0.02 0.05 -0.04 2.40 2.37 1y2iA1 GLN 89 HG3 -0.02 -0.01 0.08 -0.04 2.39 2.40 1y2iA1 GLN 89 HE21 -0.01 0.02 0.01 -0.04 6.97 6.96 1y2iA1 GLN 89 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.64 1y2iA1 ASN 90 H -0.07 -0.02 -0.22 -0.55 8.53 7.68 1y2iA1 ASN 90 HA -0.04 0.30 0.86 -0.75 4.76 5.12 1y2iA1 ASN 90 HB2 -0.06 -0.07 0.03 -0.04 2.88 2.74 1y2iA1 ASN 90 HB3 -0.04 0.08 0.12 -0.04 2.79 2.91 1y2iA1 ASN 90 HD21 -0.01 0.00 -0.12 -0.04 7.03 6.86 1y2iA1 ASN 90 HD22 -0.02 0.14 -0.09 -0.04 7.74 7.73 1y2iA1 GLY 91 H -0.09 0.31 -0.41 -0.55 8.43 7.69 1y2iA1 GLY 91 HA2 -0.15 0.04 0.08 -0.51 4.01 3.47 1y2iA1 GLY 91 HA3 -0.13 0.06 0.30 -0.51 4.01 3.73 1y2iA1 SER 92 H -0.24 -0.02 -0.35 -0.55 8.46 7.31 1y2iA1 SER 92 HA -1.25 0.31 0.78 -0.75 4.49 3.58 1y2iA1 SER 92 HB2 -0.15 -0.15 -0.07 -0.04 3.95 3.53 1y2iA1 SER 92 HB3 -0.15 -0.08 0.07 -0.04 3.93 3.73 1y2iA1 LEU 94 HA -0.05 0.07 0.21 -0.75 4.35 3.83 1y2iA1 LEU 94 HB2 -0.07 -0.02 -0.11 -0.04 1.64 1.40 1y2iA1 LEU 94 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.59 1y2iA1 LEU 94 HG 0.16 0.07 -0.06 -0.04 1.64 1.77 1y2iA1 LEU 94 HD13 0.05 0.02 -0.18 -0.04 0.93 0.77 1y2iA1 LEU 94 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.75 1y2iA1 VAL 96 HA -0.26 0.07 0.47 -0.75 4.13 3.66 1y2iA1 VAL 96 HB -0.06 -0.03 0.13 -0.04 2.12 2.12 1y2iA1 VAL 96 HG13 -0.27 -0.02 -0.18 -0.04 0.97 0.46 1y2iA1 VAL 96 HG23 0.15 -0.01 -0.20 -0.04 0.95 0.85 1y2iA1 SER 97 H -0.22 0.61 0.39 -0.55 8.46 8.69 1y2iA1 SER 97 HA -0.13 0.24 1.16 -0.75 4.49 5.01 1y2iA1 SER 97 HB2 -0.10 -0.10 0.11 -0.04 3.95 3.81 1y2iA1 SER 97 HB3 -0.09 0.03 0.03 -0.04 3.93 3.85 1y2iA1 VAL 98 H -0.17 0.74 0.45 -0.55 8.24 8.71 1y2iA1 VAL 98 HA -0.21 0.35 1.13 -0.75 4.13 4.65 1y2iA1 VAL 98 HB -0.52 0.00 -0.15 -0.04 2.12 1.40 1y2iA1 VAL 98 HG13 -0.43 0.01 -0.19 -0.04 0.97 0.32 1y2iA1 VAL 98 HG23 -0.70 0.01 -0.11 -0.04 0.95 0.10 1y2iA1 SER 99 H -0.10 0.58 0.42 -0.55 8.46 8.82 1y2iA1 SER 99 HA -0.05 0.28 0.84 -0.75 4.49 4.80 1y2iA1 SER 99 HB2 -0.02 0.04 0.20 -0.04 3.95 4.13 1y2iA1 SER 99 HB3 -0.05 -0.02 -0.00 -0.04 3.93 3.82 1y2iA1 GLY 100 H 0.00 0.59 0.38 -0.55 8.43 8.86 1y2iA1 GLY 100 HA2 0.03 0.28 0.31 -0.51 4.01 4.12 1y2iA1 GLY 100 HA3 0.06 0.01 0.29 -0.51 4.01 3.86 1y2iA1 THR 101 H 0.06 0.71 0.22 -0.55 8.28 8.72 1y2iA1 THR 101 HA 0.05 0.18 0.98 -0.75 4.39 4.85 1y2iA1 THR 101 HB 0.10 -0.01 0.06 -0.04 4.32 4.43 1y2iA1 THR 101 HG23 0.17 0.00 -0.15 -0.04 1.22 1.19 1y2iA1 ALA 102 H 0.04 0.59 0.24 -0.55 8.40 8.72 1y2iA1 ALA 102 HA -0.00 0.25 0.74 -0.75 4.34 4.57 1y2iA1 ALA 102 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 1y2iA1 VAL 103 H -0.06 0.65 0.43 -0.55 8.24 8.71 1y2iA1 VAL 103 HA -0.13 0.12 0.92 -0.75 4.13 4.28 1y2iA1 VAL 103 HB -0.31 0.07 0.09 -0.04 2.12 1.93 1y2iA1 VAL 103 HG13 -0.25 -0.00 -0.25 -0.04 0.97 0.42 1y2iA1 VAL 103 HG23 -0.11 -0.01 -0.18 -0.04 0.95 0.61 1y2iA1 LYS 104 H -0.12 0.46 0.29 -0.55 8.42 8.50 1y2iA1 LYS 104 HA -0.07 0.03 0.98 -0.75 4.32 4.51 1y2iA1 LYS 104 HB2 -0.06 -0.10 0.14 -0.04 1.87 1.80 1y2iA1 LYS 104 HB3 -0.05 0.08 0.05 -0.04 1.79 1.82 1y2iA1 LYS 104 HG2 -0.04 0.20 0.09 -0.04 1.46 1.66 1y2iA1 LYS 104 HG3 -0.05 -0.07 -0.13 -0.04 1.46 1.18 1y2iA1 LYS 104 HD2 -0.03 -0.09 -0.05 -0.04 1.69 1.48 1y2iA1 LYS 104 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1y2iA1 LYS 104 HE2 -0.02 0.23 -0.09 -0.04 2.99 3.07 1y2iA1 LYS 104 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.84 1y2iA1 THR 105 H -0.06 0.23 0.19 -0.55 8.28 8.08 1y2iA1 THR 105 HA -0.07 0.22 1.09 -0.75 4.39 4.87 1y2iA1 THR 105 HB -0.05 -0.04 -0.07 -0.04 4.32 4.12 1y2iA1 THR 105 HG23 -0.08 -0.00 -0.31 -0.04 1.22 0.79 1y2iA1 ARG 106 H -0.04 0.60 0.32 -0.55 8.46 8.80 1y2iA1 ARG 106 HA -0.02 0.13 0.82 -0.75 4.34 4.52 1y2iA1 ARG 106 HB2 -0.02 0.00 -0.10 -0.04 1.90 1.74 1y2iA1 ARG 106 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.78 1y2iA1 ARG 106 HG2 -0.01 0.18 -0.17 -0.04 1.67 1.63 1y2iA1 ARG 106 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1y2iA1 ARG 106 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.13 1y2iA1 ARG 106 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.11 1y2iA1 ARG 107 H -0.02 0.16 0.10 -0.55 8.46 8.15 1y2iA1 ARG 107 HA -0.02 0.06 0.65 -0.75 4.34 4.28 1y2iA1 ARG 107 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.97 1y2iA1 ARG 107 HB3 -0.01 0.12 0.09 -0.04 1.80 1.95 1y2iA1 ARG 107 HG2 -0.01 0.00 0.05 -0.04 1.67 1.67 1y2iA1 ARG 107 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 1y2iA1 ARG 107 HD2 -0.01 0.21 0.00 -0.04 3.22 3.38 1y2iA1 ARG 107 HD3 -0.01 -0.03 0.10 -0.04 3.22 3.24 1y2iA1 ASN 108 H -0.01 0.56 0.38 -0.55 8.53 8.92 1y2iA1 ASN 108 HA -0.01 0.08 0.45 -0.75 4.76 4.53 1y2iA1 ASN 108 HB2 -0.00 0.07 0.09 -0.04 2.88 3.00 1y2iA1 ASN 108 HB3 -0.00 -0.05 0.04 -0.04 2.79 2.74 1y2iA1 ASN 108 HD21 -0.00 0.11 -0.24 -0.04 7.03 6.86 1y2iA1 ASN 108 HD22 -0.00 -0.09 -0.12 -0.04 7.74 7.49 1y2iA1 ILE 109 H -0.01 0.13 -0.32 -0.55 8.25 7.50 1y2iA1 ILE 109 HA -0.00 0.23 0.62 -0.75 4.18 4.27 1y2iA1 ILE 109 HB -0.01 -0.01 0.03 -0.04 1.89 1.86 1y2iA1 ILE 109 HG12 -0.00 0.04 -0.04 -0.04 1.49 1.45 1y2iA1 ILE 109 HG13 -0.00 -0.04 -0.33 -0.04 1.21 0.80 1y2iA1 ILE 109 HG23 -0.00 0.00 0.02 -0.04 0.93 0.91 1y2iA1 ILE 109 HD13 -0.00 -0.00 -0.02 -0.04 0.88 0.81