============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 24 1.000 4.967 0.926 11.787 -99.200 -91.000 PHE 28 1.000 12.117 -1.753 4.155 -99.200 -91.000 PHE 43 1.000 0.372 -4.829 4.884 -99.200 -91.000 TYR 45 0.840 9.269 2.388 4.851 -99.200 -91.000 TRP 47 1.040 -1.552 1.236 5.631 -99.200 -91.000 TRP6 47 1.020 -2.893 1.813 3.791 -99.200 -91.000 TYR 54 0.840 6.687 14.363 1.688 -99.200 -91.000 TYR 80 0.840 0.055 -8.080 0.931 -99.200 -91.000 PHE 82 1.000 -8.691 -1.118 1.879 -99.200 -91.000 TYR 83 0.840 -3.040 -1.056 3.151 -99.200 -91.000 TYR 89 0.840 -8.463 8.293 -4.704 -99.200 -91.000 TYR 94 0.840 -8.682 8.698 -11.248 -99.200 -91.000 TYR 100 0.840 -3.151 -3.944 -7.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iygA19 GLY 1 H 0.00 0.00 0.08 -0.55 8.43 7.97 1iygA19 GLY 1 HA2 0.00 -0.02 0.14 -0.51 4.01 3.62 1iygA19 GLY 1 HA3 0.00 -0.05 0.13 -0.51 4.01 3.59 1iygA19 SER 2 H 0.00 0.22 0.03 -0.55 8.46 8.17 1iygA19 SER 2 HA 0.00 0.13 0.89 -0.75 4.49 4.76 1iygA19 SER 2 HB2 0.00 -0.03 -0.11 -0.04 3.95 3.77 1iygA19 SER 2 HB3 0.01 0.04 0.04 -0.04 3.93 3.97 1iygA19 SER 3 H 0.01 0.06 0.07 -0.55 8.46 8.05 1iygA19 SER 3 HA 0.00 0.24 0.98 -0.75 4.49 4.96 1iygA19 SER 3 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 1iygA19 SER 3 HB3 0.00 0.01 -0.01 -0.04 3.93 3.89 1iygA19 GLY 4 H 0.01 -0.00 0.05 -0.55 8.43 7.94 1iygA19 GLY 4 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1iygA19 GLY 4 HA3 0.01 0.26 0.79 -0.51 4.01 4.56 1iygA19 SER 5 H 0.01 0.23 0.09 -0.55 8.46 8.25 1iygA19 SER 5 HA 0.01 0.20 1.01 -0.75 4.49 4.96 1iygA19 SER 5 HB2 0.01 -0.03 0.03 -0.04 3.95 3.91 1iygA19 SER 5 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 1iygA19 SER 6 H 0.02 0.26 0.01 -0.55 8.46 8.21 1iygA19 SER 6 HA 0.03 -0.08 0.38 -0.75 4.49 4.07 1iygA19 SER 6 HB2 0.04 -0.01 -0.00 -0.04 3.95 3.94 1iygA19 SER 6 HB3 0.03 0.27 0.24 -0.04 3.93 4.42 1iygA19 GLY 7 H 0.06 -0.14 0.04 -0.55 8.43 7.84 1iygA19 GLY 7 HA2 0.07 0.19 0.46 -0.51 4.01 4.22 1iygA19 GLY 7 HA3 0.05 0.10 0.44 -0.51 4.01 4.10 1iygA19 MET 8 H 0.06 0.09 0.19 -0.55 8.47 8.26 1iygA19 MET 8 HA 0.17 0.32 1.05 -0.75 4.52 5.30 1iygA19 MET 8 HB2 0.12 -0.01 0.08 -0.04 2.15 2.31 1iygA19 MET 8 HB3 0.06 -0.04 0.11 -0.04 2.03 2.12 1iygA19 MET 8 HG2 0.06 -0.06 0.01 -0.04 2.63 2.59 1iygA19 MET 8 HG3 0.04 0.01 -0.25 -0.04 2.56 2.32 1iygA19 MET 8 HE3 -0.03 -0.00 0.08 -0.04 2.10 2.11 1iygA19 GLU 9 H 0.04 -0.02 0.15 -0.55 8.60 8.23 1iygA19 GLU 9 HA 0.02 0.26 0.49 -0.75 4.29 4.31 1iygA19 GLU 9 HB2 0.02 -0.09 0.10 -0.04 2.09 2.08 1iygA19 GLU 9 HB3 0.02 0.07 -0.06 -0.04 1.99 1.97 1iygA19 GLU 9 HG2 0.02 0.09 0.06 -0.04 2.34 2.47 1iygA19 GLU 9 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 1iygA19 ALA 10 H 0.05 -0.27 -0.35 -0.55 8.40 7.28 1iygA19 ALA 10 HA 0.03 0.27 0.69 -0.75 4.34 4.57 1iygA19 ALA 10 HB3 0.04 -0.03 0.06 -0.04 1.41 1.44 1iygA19 VAL 11 H 0.09 -0.03 -0.27 -0.55 8.24 7.48 1iygA19 VAL 11 HA 0.09 0.09 0.31 -0.75 4.13 3.87 1iygA19 VAL 11 HB 0.20 0.02 0.13 -0.04 2.12 2.43 1iygA19 VAL 11 HG13 0.15 -0.05 0.14 -0.04 0.97 1.17 1iygA19 VAL 11 HG23 0.35 0.02 -0.06 -0.04 0.95 1.22 1iygA19 LEU 12 H 0.05 0.26 -0.19 -0.55 8.37 7.94 1iygA19 LEU 12 HA 0.01 0.11 0.34 -0.75 4.35 4.06 1iygA19 LEU 12 HB2 -0.01 0.07 0.15 -0.04 1.64 1.80 1iygA19 LEU 12 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.55 1iygA19 LEU 12 HG 0.12 0.08 0.09 -0.04 1.64 1.89 1iygA19 LEU 12 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1iygA19 LEU 12 HD23 -0.36 -0.03 -0.02 -0.04 0.89 0.44 1iygA19 ASN 13 H 0.02 -0.12 -1.38 -0.55 8.53 6.51 1iygA19 ASN 13 HA 0.01 0.07 0.69 -0.75 4.76 4.79 1iygA19 ASN 13 HB2 0.02 -0.07 0.35 -0.04 2.88 3.15 1iygA19 ASN 13 HB3 0.01 -0.13 0.17 -0.04 2.79 2.80 1iygA19 ASN 13 HD21 0.01 -0.06 0.01 -0.04 7.03 6.96 1iygA19 ASN 13 HD22 0.01 -0.06 0.02 -0.04 7.74 7.67 1iygA19 GLU 14 H 0.00 0.26 0.23 -0.55 8.60 8.55 1iygA19 GLU 14 HA -0.02 -0.09 0.36 -0.75 4.29 3.78 1iygA19 GLU 14 HB2 0.00 -0.03 0.09 -0.04 2.09 2.11 1iygA19 GLU 14 HB3 -0.03 0.07 -0.02 -0.04 1.99 1.97 1iygA19 GLU 14 HG2 -0.01 -0.03 0.09 -0.04 2.34 2.35 1iygA19 GLU 14 HG3 0.00 -0.08 0.04 -0.04 2.34 2.26 1iygA19 LEU 15 H -0.06 -0.04 0.20 -0.55 8.37 7.93 1iygA19 LEU 15 HA -0.16 0.54 1.02 -0.75 4.35 4.99 1iygA19 LEU 15 HB2 -0.07 -0.16 0.07 -0.04 1.64 1.43 1iygA19 LEU 15 HB3 -0.11 -0.08 0.14 -0.04 1.64 1.55 1iygA19 LEU 15 HG -0.06 0.01 -0.27 -0.04 1.64 1.28 1iygA19 LEU 15 HD13 -0.04 -0.07 -0.00 -0.04 0.93 0.78 1iygA19 LEU 15 HD23 -0.09 0.15 0.01 -0.04 0.89 0.93 1iygA19 VAL 16 H -0.20 0.37 0.07 -0.55 8.24 7.94 1iygA19 VAL 16 HA -0.19 0.11 0.62 -0.75 4.13 3.91 1iygA19 VAL 16 HB -0.35 0.17 -0.35 -0.04 2.12 1.55 1iygA19 VAL 16 HG13 -0.20 -0.03 -0.22 -0.04 0.97 0.47 1iygA19 VAL 16 HG23 -0.31 -0.07 0.04 -0.04 0.95 0.56 1iygA19 SER 17 H -0.14 0.14 0.17 -0.55 8.46 8.09 1iygA19 SER 17 HA -0.07 0.30 1.03 -0.75 4.49 5.00 1iygA19 SER 17 HB2 -0.05 -0.13 0.05 -0.04 3.95 3.78 1iygA19 SER 17 HB3 -0.04 0.02 0.08 -0.04 3.93 3.95 1iygA19 VAL 18 H -0.05 0.30 0.15 -0.55 8.24 8.09 1iygA19 VAL 18 HA -0.06 0.05 0.39 -0.75 4.13 3.76 1iygA19 VAL 18 HB -0.03 0.01 0.16 -0.04 2.12 2.21 1iygA19 VAL 18 HG13 -0.03 0.03 -0.10 -0.04 0.97 0.83 1iygA19 VAL 18 HG23 -0.06 0.04 0.07 -0.04 0.95 0.95 1iygA19 GLU 19 H -0.02 0.15 -0.09 -0.55 8.60 8.09 1iygA19 GLU 19 HA 0.01 0.09 0.29 -0.75 4.29 3.93 1iygA19 GLU 19 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.10 1iygA19 GLU 19 HB3 0.01 0.05 -0.09 -0.04 1.99 1.92 1iygA19 GLU 19 HG2 0.01 0.00 0.05 -0.04 2.34 2.36 1iygA19 GLU 19 HG3 0.01 0.04 0.01 -0.04 2.34 2.37 1iygA19 ASP 20 H -0.03 0.15 -0.73 -0.55 8.40 7.25 1iygA19 ASP 20 HA 0.10 0.17 0.70 -0.75 4.63 4.85 1iygA19 ASP 20 HB2 -0.09 -0.02 0.19 -0.04 2.71 2.75 1iygA19 ASP 20 HB3 -0.25 0.01 0.00 -0.04 2.70 2.42 1iygA19 LEU 21 H -0.11 0.72 0.25 -0.55 8.37 8.69 1iygA19 LEU 21 HA -0.10 0.01 0.39 -0.75 4.35 3.89 1iygA19 LEU 21 HB2 -0.15 0.01 0.01 -0.04 1.64 1.47 1iygA19 LEU 21 HB3 -0.07 -0.04 0.06 -0.04 1.64 1.55 1iygA19 LEU 21 HG 0.11 -0.05 0.01 -0.04 1.64 1.66 1iygA19 LEU 21 HD13 -0.21 0.01 -0.12 -0.04 0.93 0.57 1iygA19 LEU 21 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1iygA19 LYS 22 H 0.02 0.91 -0.06 -0.55 8.42 8.73 1iygA19 LYS 22 HA 0.04 -0.03 0.40 -0.75 4.32 3.98 1iygA19 LYS 22 HB2 0.01 -0.02 0.01 -0.04 1.87 1.83 1iygA19 LYS 22 HB3 0.01 -0.07 0.02 -0.04 1.79 1.70 1iygA19 LYS 22 HG2 0.02 -0.11 -0.18 -0.04 1.46 1.14 1iygA19 LYS 22 HG3 0.04 0.07 -0.10 -0.04 1.46 1.43 1iygA19 LYS 22 HD2 0.05 0.06 -0.24 -0.04 1.69 1.51 1iygA19 LYS 22 HD3 0.03 -0.09 -0.51 -0.04 1.68 1.07 1iygA19 LYS 22 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 1iygA19 LYS 22 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 1iygA19 ASN 23 H 0.11 0.26 -0.40 -0.55 8.53 7.95 1iygA19 ASN 23 HA 0.08 -0.01 0.37 -0.75 4.76 4.44 1iygA19 ASN 23 HB2 0.18 0.17 0.41 -0.04 2.88 3.60 1iygA19 ASN 23 HB3 0.30 -0.07 0.01 -0.04 2.79 2.99 1iygA19 ASN 23 HD21 0.13 -0.04 0.04 -0.04 7.03 7.12 1iygA19 ASN 23 HD22 0.06 -0.03 0.03 -0.04 7.74 7.76 1iygA19 PHE 24 H 0.44 0.52 -0.26 -0.55 8.34 8.49 1iygA19 PHE 24 HA 0.05 0.06 0.63 -0.75 4.62 4.60 1iygA19 PHE 24 HB2 0.10 0.11 0.22 -0.04 3.15 3.54 1iygA19 PHE 24 HB3 0.14 -0.08 0.03 -0.04 3.06 3.11 1iygA19 PHE 24 HD2 0.07 0.03 -0.11 -0.04 7.28 7.23 1iygA19 PHE 24 HE2 0.06 -0.00 -0.08 -0.04 7.38 7.33 1iygA19 PHE 24 HZ 0.07 0.02 -0.07 -0.04 7.32 7.30 1iygA19 GLU 25 H 0.18 1.15 0.29 -0.55 8.60 9.68 1iygA19 GLU 25 HA -0.58 -0.03 0.38 -0.75 4.29 3.30 1iygA19 GLU 25 HB2 -0.05 -0.04 0.08 -0.04 2.09 2.04 1iygA19 GLU 25 HB3 0.02 0.05 0.16 -0.04 1.99 2.19 1iygA19 GLU 25 HG2 -0.05 0.06 -0.40 -0.04 2.34 1.91 1iygA19 GLU 25 HG3 -0.16 -0.04 -0.08 -0.04 2.34 2.01 1iygA19 ARG 26 H 0.02 0.71 -0.24 -0.55 8.46 8.40 1iygA19 ARG 26 HA -0.01 -0.02 0.34 -0.75 4.34 3.89 1iygA19 ARG 26 HB2 0.00 -0.05 0.08 -0.04 1.90 1.89 1iygA19 ARG 26 HB3 0.02 0.26 0.11 -0.04 1.80 2.15 1iygA19 ARG 26 HG2 -0.01 0.06 -0.25 -0.04 1.67 1.44 1iygA19 ARG 26 HG3 -0.01 -0.11 -0.22 -0.04 1.67 1.30 1iygA19 ARG 26 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.11 1iygA19 ARG 26 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1iygA19 LYS 27 H 0.01 0.38 -0.33 -0.55 8.42 7.92 1iygA19 LYS 27 HA -0.02 -0.01 0.48 -0.75 4.32 4.01 1iygA19 LYS 27 HB2 -0.05 0.16 0.27 -0.04 1.87 2.22 1iygA19 LYS 27 HB3 -0.00 -0.05 0.15 -0.04 1.79 1.85 1iygA19 LYS 27 HG2 -0.03 -0.08 0.03 -0.04 1.46 1.34 1iygA19 LYS 27 HG3 -0.03 -0.03 0.11 -0.04 1.46 1.47 1iygA19 LYS 27 HD2 -0.07 0.03 0.05 -0.04 1.69 1.67 1iygA19 LYS 27 HD3 -0.15 0.03 0.07 -0.04 1.68 1.59 1iygA19 LYS 27 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.91 1iygA19 LYS 27 HE3 -0.06 0.02 0.01 -0.04 2.99 2.92 1iygA19 PHE 28 H 0.10 0.52 0.01 -0.55 8.34 8.40 1iygA19 PHE 28 HA -0.04 -0.08 0.28 -0.75 4.62 4.02 1iygA19 PHE 28 HB2 -0.23 -0.02 0.05 -0.04 3.15 2.92 1iygA19 PHE 28 HB3 -0.37 0.15 0.13 -0.04 3.06 2.93 1iygA19 PHE 28 HD2 -0.09 -0.02 -0.19 -0.04 7.28 6.93 1iygA19 PHE 28 HE2 0.08 -0.01 -0.09 -0.04 7.38 7.31 1iygA19 PHE 28 HZ 0.09 0.02 -0.08 -0.04 7.32 7.31 1iygA19 GLN 29 H 0.01 0.61 -0.25 -0.55 8.47 8.30 1iygA19 GLN 29 HA -0.13 0.03 0.41 -0.75 4.36 3.91 1iygA19 GLN 29 HB2 -0.03 0.08 0.16 -0.04 2.15 2.32 1iygA19 GLN 29 HB3 -0.03 -0.03 -0.01 -0.04 2.02 1.91 1iygA19 GLN 29 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.33 1iygA19 GLN 29 HG3 0.01 0.08 -0.00 -0.04 2.39 2.44 1iygA19 GLN 29 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 1iygA19 GLN 29 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.57 1iygA19 SER 30 H -0.04 0.75 0.11 -0.55 8.46 8.73 1iygA19 SER 30 HA -0.04 -0.01 0.35 -0.75 4.49 4.03 1iygA19 SER 30 HB2 -0.03 0.29 0.25 -0.04 3.95 4.42 1iygA19 SER 30 HB3 -0.03 -0.05 0.13 -0.04 3.93 3.93 1iygA19 GLU 31 H -0.05 0.61 0.04 -0.55 8.60 8.65 1iygA19 GLU 31 HA -0.05 -0.04 0.34 -0.75 4.29 3.80 1iygA19 GLU 31 HB2 -0.08 0.07 0.05 -0.04 2.09 2.08 1iygA19 GLU 31 HB3 -0.05 0.15 0.24 -0.04 1.99 2.30 1iygA19 GLU 31 HG2 -0.03 -0.03 0.13 -0.04 2.34 2.37 1iygA19 GLU 31 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1iygA19 GLN 32 H -0.16 0.35 -0.88 -0.55 8.47 7.24 1iygA19 GLN 32 HA -0.16 -0.10 0.28 -0.75 4.36 3.63 1iygA19 GLN 32 HB2 -0.31 0.25 0.28 -0.04 2.15 2.33 1iygA19 GLN 32 HB3 -0.14 -0.02 0.18 -0.04 2.02 2.00 1iygA19 GLN 32 HG2 -0.13 -0.01 -0.07 -0.04 2.40 2.14 1iygA19 GLN 32 HG3 -0.25 -0.09 0.00 -0.04 2.39 2.01 1iygA19 GLN 32 HE21 -0.07 0.02 -0.06 -0.04 6.97 6.82 1iygA19 GLN 32 HE22 -0.05 -0.05 -0.04 -0.04 7.69 7.52 1iygA19 ALA 33 H -0.08 0.50 0.16 -0.55 8.40 8.44 1iygA19 ALA 33 HA -0.04 0.03 0.41 -0.75 4.34 3.98 1iygA19 ALA 33 HB3 -0.04 -0.02 0.07 -0.04 1.41 1.39 1iygA19 ALA 34 H -0.06 0.30 -0.83 -0.55 8.40 7.27 1iygA19 ALA 34 HA -0.03 0.02 0.50 -0.75 4.34 4.08 1iygA19 ALA 34 HB3 -0.03 -0.00 -0.04 -0.04 1.41 1.30 1iygA19 GLY 35 H -0.05 0.43 -0.09 -0.55 8.43 8.17 1iygA19 GLY 35 HA2 -0.03 -0.00 0.31 -0.51 4.01 3.78 1iygA19 GLY 35 HA3 -0.02 0.02 0.54 -0.51 4.01 4.04 1iygA19 SER 36 H -0.04 0.45 0.28 -0.55 8.46 8.61 1iygA19 SER 36 HA -0.06 0.07 0.49 -0.75 4.49 4.24 1iygA19 SER 36 HB2 -0.02 -0.03 0.01 -0.04 3.95 3.87 1iygA19 SER 36 HB3 -0.02 0.19 0.05 -0.04 3.93 4.11 1iygA19 VAL 37 H -0.07 0.19 0.09 -0.55 8.24 7.90 1iygA19 VAL 37 HA -0.06 0.11 0.83 -0.75 4.13 4.25 1iygA19 VAL 37 HB -0.18 -0.01 0.06 -0.04 2.12 1.96 1iygA19 VAL 37 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.84 1iygA19 VAL 37 HG23 -0.49 -0.01 -0.12 -0.04 0.95 0.29 1iygA19 SER 38 H 0.03 0.14 0.11 -0.55 8.46 8.19 1iygA19 SER 38 HA 0.05 0.17 0.43 -0.75 4.49 4.38 1iygA19 SER 38 HB2 0.06 -0.13 0.09 -0.04 3.95 3.93 1iygA19 SER 38 HB3 0.06 -0.04 0.09 -0.04 3.93 3.99 1iygA19 LYS 39 H 0.08 0.22 0.19 -0.55 8.42 8.35 1iygA19 LYS 39 HA 0.14 0.15 0.38 -0.75 4.32 4.24 1iygA19 LYS 39 HB2 0.10 -0.07 0.17 -0.04 1.87 2.02 1iygA19 LYS 39 HB3 0.12 0.05 0.06 -0.04 1.79 1.98 1iygA19 LYS 39 HG2 0.08 0.02 0.12 -0.04 1.46 1.64 1iygA19 LYS 39 HG3 0.06 0.01 0.12 -0.04 1.46 1.61 1iygA19 LYS 39 HD2 0.06 0.14 0.14 -0.04 1.69 1.99 1iygA19 LYS 39 HD3 0.08 -0.08 0.08 -0.04 1.68 1.72 1iygA19 LYS 39 HE2 0.05 0.10 0.06 -0.04 2.99 3.15 1iygA19 LYS 39 HE3 0.07 -0.09 0.02 -0.04 2.99 2.96 1iygA19 SER 40 H 0.13 0.12 -0.12 -0.55 8.46 8.04 1iygA19 SER 40 HA 0.30 0.08 0.30 -0.75 4.49 4.41 1iygA19 SER 40 HB2 0.11 -0.05 0.05 -0.04 3.95 4.01 1iygA19 SER 40 HB3 0.15 0.06 -0.05 -0.04 3.93 4.05 1iygA19 THR 41 H 0.14 0.08 -0.31 -0.55 8.28 7.64 1iygA19 THR 41 HA 0.16 -0.01 0.35 -0.75 4.39 4.15 1iygA19 THR 41 HB 0.17 0.18 0.04 -0.04 4.32 4.67 1iygA19 THR 41 HG23 0.22 0.01 -0.13 -0.04 1.22 1.28 1iygA19 GLN 42 H 0.27 0.46 -0.38 -0.55 8.47 8.26 1iygA19 GLN 42 HA 0.31 0.01 0.37 -0.75 4.36 4.30 1iygA19 GLN 42 HB2 0.31 0.06 -0.00 -0.04 2.15 2.48 1iygA19 GLN 42 HB3 0.23 0.02 0.18 -0.04 2.02 2.40 1iygA19 GLN 42 HG2 0.17 -0.06 -0.20 -0.04 2.40 2.27 1iygA19 GLN 42 HG3 0.37 -0.04 -0.05 -0.04 2.39 2.63 1iygA19 GLN 42 HE21 0.10 -0.01 -0.04 -0.04 6.97 6.97 1iygA19 GLN 42 HE22 0.10 0.06 -0.07 -0.04 7.69 7.74 1iygA19 PHE 43 H 0.35 0.65 0.11 -0.55 8.34 8.89 1iygA19 PHE 43 HA 0.12 0.00 0.31 -0.75 4.62 4.30 1iygA19 PHE 43 HB2 0.17 -0.01 0.04 -0.04 3.15 3.31 1iygA19 PHE 43 HB3 0.20 0.04 0.07 -0.04 3.06 3.33 1iygA19 PHE 43 HD2 0.22 -0.02 -0.04 -0.04 7.28 7.40 1iygA19 PHE 43 HE2 -0.02 0.03 -0.07 -0.04 7.38 7.27 1iygA19 PHE 43 HZ -0.27 0.03 -0.06 -0.04 7.32 6.98 1iygA19 GLU 44 H 0.27 0.83 -0.32 -0.55 8.60 8.83 1iygA19 GLU 44 HA -0.05 0.03 0.39 -0.75 4.29 3.90 1iygA19 GLU 44 HB2 0.30 0.04 0.15 -0.04 2.09 2.54 1iygA19 GLU 44 HB3 0.65 -0.07 -0.02 -0.04 1.99 2.51 1iygA19 GLU 44 HG2 0.31 -0.04 -0.03 -0.04 2.34 2.55 1iygA19 GLU 44 HG3 0.33 0.04 0.02 -0.04 2.34 2.69 1iygA19 TYR 45 H 0.36 0.61 0.09 -0.55 8.29 8.80 1iygA19 TYR 45 HA 0.01 -0.06 0.38 -0.75 4.56 4.13 1iygA19 TYR 45 HB2 0.11 -0.07 0.05 -0.04 3.06 3.10 1iygA19 TYR 45 HB3 -0.13 0.32 0.20 -0.04 2.98 3.33 1iygA19 TYR 45 HD2 -0.50 0.02 -0.01 -0.04 7.15 6.63 1iygA19 TYR 45 HE2 -0.27 0.00 -0.04 -0.04 6.85 6.49 1iygA19 ALA 46 H -0.00 0.64 -0.57 -0.55 8.40 7.92 1iygA19 ALA 46 HA -0.39 -0.07 0.41 -0.75 4.34 3.54 1iygA19 ALA 46 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1iygA19 TRP 47 H -0.02 0.64 -0.09 -0.55 7.97 7.96 1iygA19 TRP 47 HA -0.34 -0.01 0.45 -0.75 4.62 3.97 1iygA19 TRP 47 HB2 -0.31 0.01 0.15 -0.04 3.23 3.04 1iygA19 TRP 47 HB3 -0.37 0.15 0.23 -0.04 3.23 3.20 1iygA19 TRP 47 HD1 -0.19 -0.03 -0.08 -0.04 7.22 6.88 1iygA19 TRP 47 HE1 -0.12 -0.02 -0.06 -0.04 10.20 9.96 1iygA19 TRP 47 HE3 -1.06 -0.02 0.05 -0.04 7.59 6.52 1iygA19 TRP 47 HZ2 -0.20 -0.01 -0.05 -0.04 7.44 7.15 1iygA19 TRP 47 HZ3 -0.63 -0.05 0.02 -0.04 7.13 6.43 1iygA19 TRP 47 HH2 -0.41 0.02 -0.07 -0.04 7.19 6.70 1iygA19 CYS 48 H -0.26 0.33 -0.40 -0.55 8.50 7.62 1iygA19 CYS 48 HA -0.54 0.03 0.33 -0.75 4.58 3.64 1iygA19 CYS 48 HB2 -0.35 0.25 0.23 -0.04 2.97 3.07 1iygA19 CYS 48 HB3 -0.31 -0.14 0.02 -0.04 2.97 2.51 1iygA19 LEU 49 H -0.51 0.48 -0.03 -0.55 8.37 7.77 1iygA19 LEU 49 HA -0.30 -0.07 0.29 -0.75 4.35 3.52 1iygA19 LEU 49 HB2 -0.33 0.06 0.19 -0.04 1.64 1.52 1iygA19 LEU 49 HB3 -0.24 0.07 -0.08 -0.04 1.64 1.35 1iygA19 LEU 49 HG -0.34 -0.02 0.09 -0.04 1.64 1.33 1iygA19 LEU 49 HD13 -0.32 -0.03 0.03 -0.04 0.93 0.56 1iygA19 LEU 49 HD23 -1.20 0.02 0.06 -0.04 0.89 -0.28 1iygA19 VAL 50 H -0.32 0.28 -0.19 -0.55 8.24 7.46 1iygA19 VAL 50 HA -0.22 -0.04 0.31 -0.75 4.13 3.43 1iygA19 VAL 50 HB -0.27 0.02 -0.02 -0.04 2.12 1.81 1iygA19 VAL 50 HG13 -0.06 -0.06 0.03 -0.04 0.97 0.84 1iygA19 VAL 50 HG23 -0.56 0.01 0.04 -0.04 0.95 0.39 1iygA19 ARG 51 H -0.85 0.44 -0.32 -0.55 8.46 7.17 1iygA19 ARG 51 HA -0.77 0.06 0.40 -0.75 4.34 3.27 1iygA19 ARG 51 HB2 -0.83 -0.02 0.27 -0.04 1.90 1.28 1iygA19 ARG 51 HB3 -0.59 -0.20 -0.04 -0.04 1.80 0.93 1iygA19 ARG 51 HG2 -3.14 0.01 0.03 -0.04 1.67 -1.47 1iygA19 ARG 51 HG3 -2.10 -0.17 -0.12 -0.04 1.67 -0.76 1iygA19 ARG 51 HD2 -0.56 0.20 -0.03 -0.04 3.22 2.80 1iygA19 ARG 51 HD3 -0.37 -0.08 -0.06 -0.04 3.22 2.67 1iygA19 SER 52 H -0.35 0.57 -0.40 -0.55 8.46 7.74 1iygA19 SER 52 HA -0.18 -0.20 0.47 -0.75 4.49 3.83 1iygA19 SER 52 HB2 -0.22 -0.06 0.10 -0.04 3.95 3.73 1iygA19 SER 52 HB3 -0.12 0.10 0.17 -0.04 3.93 4.04 1iygA19 LYS 53 H 0.05 -0.11 0.23 -0.55 8.42 8.03 1iygA19 LYS 53 HA -0.05 0.40 0.94 -0.75 4.32 4.86 1iygA19 LYS 53 HB2 -0.03 0.03 0.14 -0.04 1.87 1.97 1iygA19 LYS 53 HB3 -0.02 0.06 0.03 -0.04 1.79 1.82 1iygA19 LYS 53 HG2 0.24 -0.15 0.12 -0.04 1.46 1.62 1iygA19 LYS 53 HG3 0.05 -0.02 -0.10 -0.04 1.46 1.35 1iygA19 LYS 53 HD2 0.01 0.08 0.03 -0.04 1.69 1.76 1iygA19 LYS 53 HD3 0.07 -0.06 0.04 -0.04 1.68 1.69 1iygA19 LYS 53 HE2 0.10 -0.05 0.01 -0.04 2.99 3.01 1iygA19 LYS 53 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1iygA19 TYR 54 H 0.23 -0.09 0.13 -0.55 8.29 8.02 1iygA19 TYR 54 HA -0.07 0.14 0.62 -0.75 4.56 4.50 1iygA19 TYR 54 HB2 -0.09 0.01 0.16 -0.04 3.06 3.09 1iygA19 TYR 54 HB3 -0.07 -0.14 -0.03 -0.04 2.98 2.71 1iygA19 TYR 54 HD2 -0.06 -0.09 0.02 -0.04 7.15 6.99 1iygA19 TYR 54 HE2 -0.03 0.03 0.00 -0.04 6.85 6.81 1iygA19 ASN 55 H -0.07 0.19 0.22 -0.55 8.53 8.32 1iygA19 ASN 55 HA -0.05 0.25 0.46 -0.75 4.76 4.67 1iygA19 ASN 55 HB2 -0.06 -0.09 0.15 -0.04 2.88 2.85 1iygA19 ASN 55 HB3 -0.05 0.05 0.00 -0.04 2.79 2.75 1iygA19 ASN 55 HD21 -0.10 -0.12 0.10 -0.04 7.03 6.87 1iygA19 ASN 55 HD22 -0.10 0.11 0.04 -0.04 7.74 7.75 1iygA19 GLU 56 H 0.01 0.12 0.03 -0.55 8.60 8.22 1iygA19 GLU 56 HA -0.00 0.12 0.31 -0.75 4.29 3.97 1iygA19 GLU 56 HB2 0.09 -0.04 0.03 -0.04 2.09 2.13 1iygA19 GLU 56 HB3 0.03 0.05 0.04 -0.04 1.99 2.07 1iygA19 GLU 56 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 1iygA19 GLU 56 HG3 0.00 -0.02 0.08 -0.04 2.34 2.35 1iygA19 ASP 57 H 0.03 0.07 -1.10 -0.55 8.40 6.85 1iygA19 ASP 57 HA -0.06 0.12 0.61 -0.75 4.63 4.54 1iygA19 ASP 57 HB2 -0.05 0.40 -0.02 -0.04 2.71 2.99 1iygA19 ASP 57 HB3 -0.16 -0.12 -0.01 -0.04 2.70 2.37 1iygA19 ILE 58 H -0.05 0.38 -0.06 -0.55 8.25 7.97 1iygA19 ILE 58 HA -0.11 -0.04 0.23 -0.75 4.18 3.51 1iygA19 ILE 58 HB -0.05 0.10 0.14 -0.04 1.89 2.05 1iygA19 ILE 58 HG12 -0.11 0.11 0.08 -0.04 1.49 1.53 1iygA19 ILE 58 HG13 -0.08 0.15 0.04 -0.04 1.21 1.27 1iygA19 ILE 58 HG23 -0.03 0.01 -0.05 -0.04 0.93 0.81 1iygA19 ILE 58 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.63 1iygA19 ARG 59 H -0.04 0.27 -0.72 -0.55 8.46 7.42 1iygA19 ARG 59 HA -0.01 0.08 0.40 -0.75 4.34 4.06 1iygA19 ARG 59 HB2 -0.01 0.03 -0.02 -0.04 1.90 1.86 1iygA19 ARG 59 HB3 -0.01 0.13 -0.05 -0.04 1.80 1.83 1iygA19 ARG 59 HG2 0.00 -0.05 -0.05 -0.04 1.67 1.53 1iygA19 ARG 59 HG3 0.01 -0.01 0.04 -0.04 1.67 1.66 1iygA19 ARG 59 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 1iygA19 ARG 59 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1iygA19 ARG 60 H -0.06 0.41 -0.26 -0.55 8.46 7.99 1iygA19 ARG 60 HA -0.03 0.04 0.42 -0.75 4.34 4.01 1iygA19 ARG 60 HB2 -0.12 0.13 0.32 -0.04 1.90 2.19 1iygA19 ARG 60 HB3 -0.22 -0.05 0.09 -0.04 1.80 1.58 1iygA19 ARG 60 HG2 -0.05 -0.02 -0.01 -0.04 1.67 1.55 1iygA19 ARG 60 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.65 1iygA19 ARG 60 HD2 -0.03 0.16 0.11 -0.04 3.22 3.41 1iygA19 ARG 60 HD3 -0.04 -0.06 0.02 -0.04 3.22 3.10 1iygA19 GLY 61 H -0.16 0.31 0.06 -0.55 8.43 8.09 1iygA19 GLY 61 HA2 -0.12 -0.12 0.42 -0.51 4.01 3.67 1iygA19 GLY 61 HA3 -0.09 0.23 0.34 -0.51 4.01 3.98 1iygA19 ILE 62 H -0.02 0.19 -1.16 -0.55 8.25 6.72 1iygA19 ILE 62 HA 0.04 -0.03 0.48 -0.75 4.18 3.92 1iygA19 ILE 62 HB 0.02 0.28 0.18 -0.04 1.89 2.33 1iygA19 ILE 62 HG12 0.05 -0.10 -0.02 -0.04 1.49 1.39 1iygA19 ILE 62 HG13 0.02 0.21 0.01 -0.04 1.21 1.41 1iygA19 ILE 62 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.83 1iygA19 ILE 62 HD13 0.04 -0.00 -0.09 -0.04 0.88 0.78 1iygA19 VAL 63 H 0.01 0.57 0.21 -0.55 8.24 8.48 1iygA19 VAL 63 HA 0.03 -0.01 0.31 -0.75 4.13 3.71 1iygA19 VAL 63 HB 0.02 0.04 0.17 -0.04 2.12 2.31 1iygA19 VAL 63 HG13 0.02 -0.05 0.04 -0.04 0.97 0.94 1iygA19 VAL 63 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.92 1iygA19 LEU 64 H 0.01 0.39 -0.83 -0.55 8.37 7.39 1iygA19 LEU 64 HA 0.06 0.10 0.56 -0.75 4.35 4.31 1iygA19 LEU 64 HB2 0.01 0.04 -0.02 -0.04 1.64 1.63 1iygA19 LEU 64 HB3 0.06 -0.06 -0.10 -0.04 1.64 1.51 1iygA19 LEU 64 HG -0.04 0.28 -0.26 -0.04 1.64 1.57 1iygA19 LEU 64 HD13 -0.18 -0.02 -0.15 -0.04 0.93 0.54 1iygA19 LEU 64 HD23 0.08 -0.01 -0.18 -0.04 0.89 0.73 1iygA19 LEU 65 H 0.03 0.90 0.21 -0.55 8.37 8.97 1iygA19 LEU 65 HA -0.11 -0.08 0.43 -0.75 4.35 3.84 1iygA19 LEU 65 HB2 0.06 0.12 0.28 -0.04 1.64 2.06 1iygA19 LEU 65 HB3 0.03 -0.13 0.00 -0.04 1.64 1.50 1iygA19 LEU 65 HG 0.40 -0.08 0.04 -0.04 1.64 1.96 1iygA19 LEU 65 HD13 0.23 -0.02 0.04 -0.04 0.93 1.14 1iygA19 LEU 65 HD23 0.28 -0.06 -0.21 -0.04 0.89 0.86 1iygA19 GLU 66 H 0.01 1.27 -0.06 -0.55 8.60 9.27 1iygA19 GLU 66 HA 0.03 -0.03 0.35 -0.75 4.29 3.89 1iygA19 GLU 66 HB2 0.05 0.10 -0.23 -0.04 2.09 1.97 1iygA19 GLU 66 HB3 0.07 -0.01 -0.01 -0.04 1.99 2.00 1iygA19 GLU 66 HG2 0.15 -0.05 -0.04 -0.04 2.34 2.36 1iygA19 GLU 66 HG3 0.08 -0.05 -0.09 -0.04 2.34 2.24 1iygA19 GLU 67 H -0.02 0.46 -0.89 -0.55 8.60 7.60 1iygA19 GLU 67 HA 0.01 0.13 0.82 -0.75 4.29 4.49 1iygA19 GLU 67 HB2 0.03 0.14 0.31 -0.04 2.09 2.53 1iygA19 GLU 67 HB3 0.04 -0.11 0.01 -0.04 1.99 1.88 1iygA19 GLU 67 HG2 0.03 -0.05 -0.04 -0.04 2.34 2.25 1iygA19 GLU 67 HG3 0.04 0.21 0.10 -0.04 2.34 2.65 1iygA19 LEU 68 H -0.12 0.49 0.14 -0.55 8.37 8.33 1iygA19 LEU 68 HA -0.05 0.14 0.45 -0.75 4.35 4.13 1iygA19 LEU 68 HB2 -0.59 0.02 0.04 -0.04 1.64 1.06 1iygA19 LEU 68 HB3 -0.18 -0.08 0.02 -0.04 1.64 1.36 1iygA19 LEU 68 HG 0.01 0.11 -0.08 -0.04 1.64 1.64 1iygA19 LEU 68 HD13 0.10 -0.05 -0.40 -0.04 0.93 0.54 1iygA19 LEU 68 HD23 0.12 -0.00 0.02 -0.04 0.89 0.99 1iygA19 LEU 69 H -0.21 0.53 -0.18 -0.55 8.37 7.97 1iygA19 LEU 69 HA 0.11 -0.05 0.41 -0.75 4.35 4.06 1iygA19 LEU 69 HB2 -0.04 0.20 0.15 -0.04 1.64 1.90 1iygA19 LEU 69 HB3 0.07 0.05 -0.01 -0.04 1.64 1.71 1iygA19 LEU 69 HG 0.24 -0.10 0.07 -0.04 1.64 1.81 1iygA19 LEU 69 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1iygA19 LEU 69 HD23 0.18 -0.00 0.01 -0.04 0.89 1.03 1iygA19 PRO 70 HA 0.05 0.07 0.46 -0.51 4.44 4.51 1iygA19 PRO 70 HB2 0.03 0.02 0.04 -0.04 2.28 2.33 1iygA19 PRO 70 HB3 0.04 -0.04 0.09 -0.04 2.02 2.07 1iygA19 PRO 70 HG2 0.03 0.06 0.07 -0.04 2.03 2.15 1iygA19 PRO 70 HG3 0.04 0.03 0.11 -0.04 2.03 2.17 1iygA19 PRO 70 HD2 -0.01 -0.05 -0.71 -0.04 3.68 2.87 1iygA19 PRO 70 HD3 0.03 0.05 -0.02 -0.04 3.65 3.67 1iygA19 LYS 71 H 0.01 0.06 -1.11 -0.55 8.42 6.83 1iygA19 LYS 71 HA 0.03 0.15 0.85 -0.75 4.32 4.60 1iygA19 LYS 71 HB2 0.02 0.03 0.17 -0.04 1.87 2.05 1iygA19 LYS 71 HB3 0.03 -0.12 0.18 -0.04 1.79 1.84 1iygA19 LYS 71 HG2 0.02 0.00 -0.19 -0.04 1.46 1.25 1iygA19 LYS 71 HG3 0.02 0.04 -0.21 -0.04 1.46 1.27 1iygA19 LYS 71 HD2 0.03 0.04 0.02 -0.04 1.69 1.73 1iygA19 LYS 71 HD3 0.03 -0.10 0.01 -0.04 1.68 1.58 1iygA19 LYS 71 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1iygA19 LYS 71 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1iygA19 GLY 72 H 0.08 0.24 -0.32 -0.55 8.43 7.89 1iygA19 GLY 72 HA2 0.10 0.05 0.88 -0.51 4.01 4.52 1iygA19 GLY 72 HA3 0.27 0.05 0.42 -0.51 4.01 4.24 1iygA19 SER 73 H 0.02 0.04 0.13 -0.55 8.46 8.10 1iygA19 SER 73 HA 0.00 0.32 0.88 -0.75 4.49 4.94 1iygA19 SER 73 HB2 -0.05 0.06 0.08 -0.04 3.95 4.00 1iygA19 SER 73 HB3 -0.09 -0.24 0.01 -0.04 3.93 3.58 1iygA19 LYS 74 H -0.03 0.18 0.20 -0.55 8.42 8.21 1iygA19 LYS 74 HA -0.02 0.24 0.61 -0.75 4.32 4.40 1iygA19 LYS 74 HB2 -0.03 -0.03 0.23 -0.04 1.87 2.00 1iygA19 LYS 74 HB3 -0.03 0.07 0.05 -0.04 1.79 1.84 1iygA19 LYS 74 HG2 0.00 0.06 0.04 -0.04 1.46 1.52 1iygA19 LYS 74 HG3 -0.00 0.03 0.06 -0.04 1.46 1.51 1iygA19 LYS 74 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1iygA19 LYS 74 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 1iygA19 LYS 74 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1iygA19 LYS 74 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1iygA19 GLU 75 H -0.07 0.15 0.12 -0.55 8.60 8.26 1iygA19 GLU 75 HA -0.09 0.17 0.43 -0.75 4.29 4.03 1iygA19 GLU 75 HB2 -0.09 0.06 0.12 -0.04 2.09 2.14 1iygA19 GLU 75 HB3 -0.07 0.06 0.13 -0.04 1.99 2.07 1iygA19 GLU 75 HG2 -0.06 0.01 0.08 -0.04 2.34 2.32 1iygA19 GLU 75 HG3 -0.10 -0.08 -0.10 -0.04 2.34 2.01 1iygA19 GLU 76 H -0.16 -0.04 -1.00 -0.55 8.60 6.86 1iygA19 GLU 76 HA -0.37 0.21 0.71 -0.75 4.29 4.08 1iygA19 GLU 76 HB2 -0.21 -0.12 0.02 -0.04 2.09 1.74 1iygA19 GLU 76 HB3 -0.55 0.06 0.02 -0.04 1.99 1.47 1iygA19 GLU 76 HG2 -0.23 0.07 -0.09 -0.04 2.34 2.05 1iygA19 GLU 76 HG3 -0.14 -0.04 -0.06 -0.04 2.34 2.06 1iygA19 GLN 77 H -0.18 0.40 -0.21 -0.55 8.47 7.93 1iygA19 GLN 77 HA -0.12 0.05 0.52 -0.75 4.36 4.06 1iygA19 GLN 77 HB2 -0.02 0.22 0.32 -0.04 2.15 2.62 1iygA19 GLN 77 HB3 0.04 -0.06 0.04 -0.04 2.02 1.99 1iygA19 GLN 77 HG2 0.28 -0.15 0.14 -0.04 2.40 2.63 1iygA19 GLN 77 HG3 0.10 0.30 0.13 -0.04 2.39 2.89 1iygA19 GLN 77 HE21 0.09 0.41 0.00 -0.04 6.97 7.43 1iygA19 GLN 77 HE22 0.07 -0.08 -0.10 -0.04 7.69 7.54 1iygA19 ARG 78 H -0.19 0.24 -0.38 -0.55 8.46 7.58 1iygA19 ARG 78 HA -0.08 0.08 0.36 -0.75 4.34 3.94 1iygA19 ARG 78 HB2 -0.17 0.12 -0.03 -0.04 1.90 1.78 1iygA19 ARG 78 HB3 -0.14 -0.00 0.02 -0.04 1.80 1.64 1iygA19 ARG 78 HG2 -0.08 0.06 -0.02 -0.04 1.67 1.59 1iygA19 ARG 78 HG3 -0.06 0.01 -0.00 -0.04 1.67 1.58 1iygA19 ARG 78 HD2 -0.07 0.08 0.05 -0.04 3.22 3.24 1iygA19 ARG 78 HD3 -0.12 -0.07 0.06 -0.04 3.22 3.05 1iygA19 ASP 79 H -0.42 0.27 -0.72 -0.55 8.40 6.98 1iygA19 ASP 79 HA -0.30 0.13 0.61 -0.75 4.63 4.31 1iygA19 ASP 79 HB2 -0.56 0.10 0.10 -0.04 2.71 2.31 1iygA19 ASP 79 HB3 -0.61 -0.00 -0.08 -0.04 2.70 1.97 1iygA19 TYR 80 H -0.34 0.19 -0.23 -0.55 8.29 7.36 1iygA19 TYR 80 HA -0.11 0.09 0.53 -0.75 4.56 4.32 1iygA19 TYR 80 HB2 -0.10 0.11 0.32 -0.04 3.06 3.35 1iygA19 TYR 80 HB3 -0.06 0.00 0.03 -0.04 2.98 2.91 1iygA19 TYR 80 HD2 -0.12 -0.00 -0.03 -0.04 7.15 6.96 1iygA19 TYR 80 HE2 -0.64 0.01 -0.08 -0.04 6.85 6.09 1iygA19 VAL 81 H 0.05 0.49 0.12 -0.55 8.24 8.35 1iygA19 VAL 81 HA -0.43 -0.01 0.29 -0.75 4.13 3.22 1iygA19 VAL 81 HB 0.04 0.00 0.03 -0.04 2.12 2.16 1iygA19 VAL 81 HG13 0.15 -0.01 -0.11 -0.04 0.97 0.95 1iygA19 VAL 81 HG23 0.09 0.06 0.04 -0.04 0.95 1.11 1iygA19 PHE 82 H 0.09 0.22 -0.59 -0.55 8.34 7.50 1iygA19 PHE 82 HA 0.00 -0.02 0.22 -0.75 4.62 4.08 1iygA19 PHE 82 HB2 -0.14 0.17 0.02 -0.04 3.15 3.16 1iygA19 PHE 82 HB3 -0.31 0.19 -0.12 -0.04 3.06 2.79 1iygA19 PHE 82 HD2 -0.16 0.03 -0.03 -0.04 7.28 7.08 1iygA19 PHE 82 HE2 0.03 0.05 -0.13 -0.04 7.38 7.29 1iygA19 PHE 82 HZ 0.06 -0.03 0.00 -0.04 7.32 7.30 1iygA19 TYR 83 H 0.06 0.68 -0.29 -0.55 8.29 8.19 1iygA19 TYR 83 HA -0.01 0.03 0.55 -0.75 4.56 4.38 1iygA19 TYR 83 HB2 0.12 0.18 0.22 -0.04 3.06 3.54 1iygA19 TYR 83 HB3 0.32 -0.07 -0.03 -0.04 2.98 3.16 1iygA19 TYR 83 HD2 -0.27 -0.06 -0.09 -0.04 7.15 6.69 1iygA19 TYR 83 HE2 -1.03 -0.04 -0.01 -0.04 6.85 5.73 1iygA19 LEU 84 H 0.06 0.38 -0.05 -0.55 8.37 8.21 1iygA19 LEU 84 HA 0.03 -0.03 0.27 -0.75 4.35 3.87 1iygA19 LEU 84 HB2 -0.70 0.08 0.07 -0.04 1.64 1.04 1iygA19 LEU 84 HB3 -0.53 -0.01 -0.07 -0.04 1.64 1.00 1iygA19 LEU 84 HG -0.06 -0.04 -0.05 -0.04 1.64 1.46 1iygA19 LEU 84 HD13 -0.03 0.02 -0.40 -0.04 0.93 0.48 1iygA19 LEU 84 HD23 -0.31 0.00 -0.12 -0.04 0.89 0.42 1iygA19 ALA 85 H 0.01 0.66 -0.53 -0.55 8.40 8.00 1iygA19 ALA 85 HA 0.18 -0.04 0.45 -0.75 4.34 4.18 1iygA19 ALA 85 HB3 0.13 0.02 -0.03 -0.04 1.41 1.49 1iygA19 VAL 86 H 0.04 0.41 0.02 -0.55 8.24 8.16 1iygA19 VAL 86 HA 0.06 -0.04 0.38 -0.75 4.13 3.77 1iygA19 VAL 86 HB 0.15 0.03 0.32 -0.04 2.12 2.58 1iygA19 VAL 86 HG13 0.06 0.00 -0.17 -0.04 0.97 0.82 1iygA19 VAL 86 HG23 -0.21 -0.02 0.07 -0.04 0.95 0.75 1iygA19 GLY 87 H 0.11 0.72 -0.14 -0.55 8.43 8.58 1iygA19 GLY 87 HA2 0.01 0.09 0.40 -0.51 4.01 4.00 1iygA19 GLY 87 HA3 0.03 0.02 0.23 -0.51 4.01 3.79 1iygA19 ASN 88 H 0.11 0.68 -0.09 -0.55 8.53 8.68 1iygA19 ASN 88 HA 0.06 -0.03 0.31 -0.75 4.76 4.34 1iygA19 ASN 88 HB2 0.17 0.19 0.27 -0.04 2.88 3.47 1iygA19 ASN 88 HB3 0.14 -0.04 -0.07 -0.04 2.79 2.79 1iygA19 ASN 88 HD21 0.17 0.77 0.05 -0.04 7.03 7.98 1iygA19 ASN 88 HD22 0.22 -0.12 -0.05 -0.04 7.74 7.75 1iygA19 TYR 89 H 0.25 1.11 -0.14 -0.55 8.29 8.96 1iygA19 TYR 89 HA 0.18 -0.15 0.17 -0.75 4.56 4.00 1iygA19 TYR 89 HB2 0.12 -0.13 -0.00 -0.04 3.06 3.01 1iygA19 TYR 89 HB3 0.07 0.31 0.16 -0.04 2.98 3.47 1iygA19 TYR 89 HD2 0.10 0.05 -0.02 -0.04 7.15 7.25 1iygA19 TYR 89 HE2 0.03 0.05 -0.08 -0.04 6.85 6.80 1iygA19 ARG 90 H 0.13 0.53 -0.22 -0.55 8.46 8.34 1iygA19 ARG 90 HA -0.32 0.02 0.41 -0.75 4.34 3.69 1iygA19 ARG 90 HB2 0.02 0.13 0.25 -0.04 1.90 2.26 1iygA19 ARG 90 HB3 -0.06 -0.06 0.05 -0.04 1.80 1.68 1iygA19 ARG 90 HG2 -0.03 -0.01 0.12 -0.04 1.67 1.71 1iygA19 ARG 90 HG3 -0.05 0.09 0.06 -0.04 1.67 1.73 1iygA19 ARG 90 HD2 -0.08 -0.11 -0.06 -0.04 3.22 2.93 1iygA19 ARG 90 HD3 -0.11 0.01 0.16 -0.04 3.22 3.24 1iygA19 LEU 91 H -0.06 0.44 -0.29 -0.55 8.37 7.92 1iygA19 LEU 91 HA -0.11 0.09 0.62 -0.75 4.35 4.20 1iygA19 LEU 91 HB2 -0.05 0.00 0.09 -0.04 1.64 1.64 1iygA19 LEU 91 HB3 -0.07 -0.08 0.14 -0.04 1.64 1.60 1iygA19 LEU 91 HG -0.04 0.19 -0.02 -0.04 1.64 1.73 1iygA19 LEU 91 HD13 -0.01 -0.04 -0.17 -0.04 0.93 0.67 1iygA19 LEU 91 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1iygA19 LYS 92 H -0.23 0.70 -0.66 -0.55 8.42 7.68 1iygA19 LYS 92 HA -0.51 0.09 0.36 -0.75 4.32 3.50 1iygA19 LYS 92 HB2 -0.28 0.21 0.16 -0.04 1.87 1.91 1iygA19 LYS 92 HB3 -0.57 -0.11 0.23 -0.04 1.79 1.31 1iygA19 LYS 92 HG2 -0.20 0.13 -0.01 -0.04 1.46 1.34 1iygA19 LYS 92 HG3 -0.17 0.03 -0.24 -0.04 1.46 1.04 1iygA19 LYS 92 HD2 -0.12 -0.05 0.05 -0.04 1.69 1.54 1iygA19 LYS 92 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1iygA19 LYS 92 HE2 -0.05 0.02 -0.20 -0.04 2.99 2.72 1iygA19 LYS 92 HE3 -0.09 -0.00 0.01 -0.04 2.99 2.86 1iygA19 GLU 93 H -0.12 0.80 -0.28 -0.55 8.60 8.46 1iygA19 GLU 93 HA -0.13 0.14 0.51 -0.75 4.29 4.05 1iygA19 GLU 93 HB2 0.03 0.04 0.05 -0.04 2.09 2.17 1iygA19 GLU 93 HB3 0.03 -0.19 0.11 -0.04 1.99 1.90 1iygA19 GLU 93 HG2 -0.08 0.19 -0.19 -0.04 2.34 2.23 1iygA19 GLU 93 HG3 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1iygA19 TYR 94 H -0.47 0.58 -0.67 -0.55 8.29 7.18 1iygA19 TYR 94 HA 0.12 0.02 0.22 -0.75 4.56 4.16 1iygA19 TYR 94 HB2 0.04 -0.08 0.10 -0.04 3.06 3.08 1iygA19 TYR 94 HB3 0.07 0.03 -0.02 -0.04 2.98 3.01 1iygA19 TYR 94 HD2 0.08 -0.08 -0.01 -0.04 7.15 7.10 1iygA19 TYR 94 HE2 -0.05 0.08 0.01 -0.04 6.85 6.86 1iygA19 GLU 95 H 0.13 0.18 -0.18 -0.55 8.60 8.19 1iygA19 GLU 95 HA 0.09 0.05 0.29 -0.75 4.29 3.97 1iygA19 GLU 95 HB2 0.03 -0.05 0.07 -0.04 2.09 2.10 1iygA19 GLU 95 HB3 0.03 0.05 -0.01 -0.04 1.99 2.01 1iygA19 GLU 95 HG2 0.08 0.00 0.06 -0.04 2.34 2.44 1iygA19 GLU 95 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 1iygA19 LYS 96 H 0.05 0.11 -0.14 -0.55 8.42 7.89 1iygA19 LYS 96 HA -0.01 0.01 0.30 -0.75 4.32 3.86 1iygA19 LYS 96 HB2 0.09 0.06 0.06 -0.04 1.87 2.05 1iygA19 LYS 96 HB3 0.10 0.01 -0.04 -0.04 1.79 1.82 1iygA19 LYS 96 HG2 -0.02 0.01 0.00 -0.04 1.46 1.42 1iygA19 LYS 96 HG3 0.01 -0.06 0.03 -0.04 1.46 1.40 1iygA19 LYS 96 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 1iygA19 LYS 96 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 1iygA19 LYS 96 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1iygA19 LYS 96 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1iygA19 ALA 97 H 0.16 0.80 -0.24 -0.55 8.40 8.56 1iygA19 ALA 97 HA 0.25 -0.05 0.30 -0.75 4.34 4.09 1iygA19 ALA 97 HB3 0.23 0.02 -0.01 -0.04 1.41 1.61 1iygA19 LEU 98 H 0.15 1.00 0.09 -0.55 8.37 9.07 1iygA19 LEU 98 HA 0.10 -0.06 0.38 -0.75 4.35 4.03 1iygA19 LEU 98 HB2 0.10 0.19 0.09 -0.04 1.64 1.98 1iygA19 LEU 98 HB3 0.06 -0.02 -0.01 -0.04 1.64 1.63 1iygA19 LEU 98 HG 0.05 0.02 -0.05 -0.04 1.64 1.63 1iygA19 LEU 98 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.87 1iygA19 LEU 98 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 1iygA19 LYS 99 H 0.06 0.83 0.03 -0.55 8.42 8.78 1iygA19 LYS 99 HA 0.01 -0.06 0.33 -0.75 4.32 3.84 1iygA19 LYS 99 HB2 -0.01 0.05 0.03 -0.04 1.87 1.89 1iygA19 LYS 99 HB3 -0.11 0.09 0.04 -0.04 1.79 1.77 1iygA19 LYS 99 HG2 -0.04 -0.04 0.08 -0.04 1.46 1.42 1iygA19 LYS 99 HG3 -0.06 -0.02 -0.01 -0.04 1.46 1.33 1iygA19 LYS 99 HD2 -0.19 -0.01 -0.05 -0.04 1.69 1.40 1iygA19 LYS 99 HD3 -0.22 0.06 -0.25 -0.04 1.68 1.23 1iygA19 LYS 99 HE2 -0.05 -0.06 0.08 -0.04 2.99 2.92 1iygA19 LYS 99 HE3 -0.05 -0.00 0.02 -0.04 2.99 2.92 1iygA19 TYR 100 H 0.17 0.52 -0.85 -0.55 8.29 7.59 1iygA19 TYR 100 HA 0.06 0.03 0.75 -0.75 4.56 4.64 1iygA19 TYR 100 HB2 0.08 0.34 0.15 -0.04 3.06 3.59 1iygA19 TYR 100 HB3 0.09 -0.10 -0.10 -0.04 2.98 2.83 1iygA19 TYR 100 HD2 0.07 -0.01 -0.12 -0.04 7.15 7.06 1iygA19 TYR 100 HE2 0.06 -0.01 -0.06 -0.04 6.85 6.80 1iygA19 VAL 101 H 0.19 0.74 0.40 -0.55 8.24 9.02 1iygA19 VAL 101 HA 0.14 -0.01 0.43 -0.75 4.13 3.94 1iygA19 VAL 101 HB 0.12 0.08 -0.01 -0.04 2.12 2.28 1iygA19 VAL 101 HG13 0.07 -0.02 -0.16 -0.04 0.97 0.82 1iygA19 VAL 101 HG23 0.12 -0.02 -0.03 -0.04 0.95 0.98 1iygA19 ARG 102 H 0.09 1.13 -0.12 -0.55 8.46 9.01 1iygA19 ARG 102 HA 0.05 0.08 0.45 -0.75 4.34 4.16 1iygA19 ARG 102 HB2 0.04 0.06 -0.01 -0.04 1.90 1.95 1iygA19 ARG 102 HB3 0.03 -0.02 -0.08 -0.04 1.80 1.69 1iygA19 ARG 102 HG2 0.06 0.06 -0.18 -0.04 1.67 1.57 1iygA19 ARG 102 HG3 0.03 -0.02 -0.18 -0.04 1.67 1.46 1iygA19 ARG 102 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 1iygA19 ARG 102 HD3 0.04 -0.02 -0.10 -0.04 3.22 3.09 1iygA19 GLY 103 H 0.07 0.40 -0.14 -0.55 8.43 8.21 1iygA19 GLY 103 HA2 0.04 0.03 0.37 -0.51 4.01 3.93 1iygA19 GLY 103 HA3 0.07 0.12 0.30 -0.51 4.01 3.99 1iygA19 LEU 104 H 0.10 0.35 -0.59 -0.55 8.37 7.69 1iygA19 LEU 104 HA 0.04 0.04 0.48 -0.75 4.35 4.15 1iygA19 LEU 104 HB2 0.11 0.04 0.04 -0.04 1.64 1.79 1iygA19 LEU 104 HB3 0.10 0.06 0.07 -0.04 1.64 1.82 1iygA19 LEU 104 HG 0.07 -0.11 -0.04 -0.04 1.64 1.51 1iygA19 LEU 104 HD13 -0.00 0.01 -0.18 -0.04 0.93 0.71 1iygA19 LEU 104 HD23 -0.03 0.04 0.11 -0.04 0.89 0.97 1iygA19 LEU 105 H 0.05 0.41 -0.29 -0.55 8.37 7.99 1iygA19 LEU 105 HA -0.00 0.25 0.31 -0.75 4.35 4.15 1iygA19 LEU 105 HB2 0.03 0.18 0.23 -0.04 1.64 2.04 1iygA19 LEU 105 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.49 1iygA19 LEU 105 HG 0.03 -0.07 0.00 -0.04 1.64 1.56 1iygA19 LEU 105 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 1iygA19 LEU 105 HD23 -0.00 0.00 0.07 -0.04 0.89 0.92 1iygA19 GLN 106 H 0.02 0.47 -0.35 -0.55 8.47 8.06 1iygA19 GLN 106 HA 0.01 0.02 0.30 -0.75 4.36 3.93 1iygA19 GLN 106 HB2 0.02 0.06 0.13 -0.04 2.15 2.31 1iygA19 GLN 106 HB3 0.01 0.01 -0.03 -0.04 2.02 1.97 1iygA19 GLN 106 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 1iygA19 GLN 106 HG3 0.01 -0.03 -0.04 -0.04 2.39 2.29 1iygA19 GLN 106 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1iygA19 GLN 106 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 1iygA19 THR 107 H 0.00 0.31 -0.31 -0.55 8.28 7.73 1iygA19 THR 107 HA -0.01 0.12 0.70 -0.75 4.39 4.45 1iygA19 THR 107 HB -0.01 -0.02 0.04 -0.04 4.32 4.30 1iygA19 THR 107 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.18 1iygA19 GLU 108 H -0.01 0.14 -0.77 -0.55 8.60 7.40 1iygA19 GLU 108 HA -0.04 0.08 0.83 -0.75 4.29 4.40 1iygA19 GLU 108 HB2 -0.05 0.14 0.16 -0.04 2.09 2.30 1iygA19 GLU 108 HB3 -0.08 -0.21 0.17 -0.04 1.99 1.83 1iygA19 GLU 108 HG2 -0.05 -0.08 -0.63 -0.04 2.34 1.54 1iygA19 GLU 108 HG3 -0.08 -0.07 -0.03 -0.04 2.34 2.11 1iygA19 PRO 109 HA -0.01 0.10 0.57 -0.51 4.44 4.59 1iygA19 PRO 109 HB2 -0.01 -0.05 -0.01 -0.04 2.28 2.17 1iygA19 PRO 109 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1iygA19 PRO 109 HG2 -0.02 -0.06 0.01 -0.04 2.03 1.93 1iygA19 PRO 109 HG3 -0.01 0.14 0.05 -0.04 2.03 2.17 1iygA19 PRO 109 HD2 -0.03 -0.02 0.00 -0.04 3.68 3.59 1iygA19 PRO 109 HD3 -0.02 0.19 -0.46 -0.04 3.65 3.32 1iygA19 GLN 110 H -0.03 0.10 -0.18 -0.55 8.47 7.81 1iygA19 GLN 110 HA -0.02 0.16 0.54 -0.75 4.36 4.28 1iygA19 GLN 110 HB2 -0.04 -0.02 -0.01 -0.04 2.15 2.05 1iygA19 GLN 110 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 1iygA19 GLN 110 HG2 -0.02 -0.00 -0.08 -0.04 2.40 2.26 1iygA19 GLN 110 HG3 -0.03 0.04 0.03 -0.04 2.39 2.39 1iygA19 GLN 110 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.89 1iygA19 GLN 110 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 1iygA19 ASN 111 H -0.05 0.09 -0.32 -0.55 8.53 7.70 1iygA19 ASN 111 HA -0.09 -0.02 0.37 -0.75 4.76 4.27 1iygA19 ASN 111 HB2 -0.12 0.04 0.12 -0.04 2.88 2.88 1iygA19 ASN 111 HB3 -0.09 0.23 0.16 -0.04 2.79 3.04 1iygA19 ASN 111 HD21 -0.22 0.14 -0.01 -0.04 7.03 6.90 1iygA19 ASN 111 HD22 -0.61 0.02 -0.05 -0.04 7.74 7.06 1iygA19 ASN 112 H -0.05 0.17 0.30 -0.55 8.53 8.40 1iygA19 ASN 112 HA -0.02 0.18 0.46 -0.75 4.76 4.63 1iygA19 ASN 112 HB2 -0.01 -0.07 0.07 -0.04 2.88 2.83 1iygA19 ASN 112 HB3 -0.01 -0.00 0.08 -0.04 2.79 2.82 1iygA19 ASN 112 HD21 -0.03 -0.12 0.14 -0.04 7.03 6.98 1iygA19 ASN 112 HD22 -0.03 0.06 0.09 -0.04 7.74 7.83 1iygA19 GLN 113 H -0.07 0.12 -0.04 -0.55 8.47 7.92 1iygA19 GLN 113 HA 0.07 -0.04 0.28 -0.75 4.36 3.91 1iygA19 GLN 113 HB2 -0.37 0.00 0.01 -0.04 2.15 1.75 1iygA19 GLN 113 HB3 -0.14 0.10 -0.05 -0.04 2.02 1.90 1iygA19 GLN 113 HG2 0.11 0.03 -0.10 -0.04 2.40 2.41 1iygA19 GLN 113 HG3 -0.04 -0.09 0.03 -0.04 2.39 2.25 1iygA19 GLN 113 HE21 -0.19 -0.12 0.04 -0.04 6.97 6.67 1iygA19 GLN 113 HE22 -0.22 0.06 0.01 -0.04 7.69 7.50 1iygA19 ALA 114 H -0.04 0.15 -0.71 -0.55 8.40 7.26 1iygA19 ALA 114 HA 0.17 0.06 0.53 -0.75 4.34 4.36 1iygA19 ALA 114 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 1iygA19 LYS 115 H 0.01 0.31 0.01 -0.55 8.42 8.19 1iygA19 LYS 115 HA 0.01 0.03 0.34 -0.75 4.32 3.95 1iygA19 LYS 115 HB2 0.00 -0.01 0.30 -0.04 1.87 2.12 1iygA19 LYS 115 HB3 0.00 -0.05 0.03 -0.04 1.79 1.73 1iygA19 LYS 115 HG2 0.00 -0.03 0.06 -0.04 1.46 1.44 1iygA19 LYS 115 HG3 -0.01 0.19 0.01 -0.04 1.46 1.62 1iygA19 LYS 115 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.63 1iygA19 LYS 115 HD3 -0.00 -0.08 0.01 -0.04 1.68 1.57 1iygA19 LYS 115 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.90 1iygA19 LYS 115 HE3 -0.01 0.19 0.04 -0.04 2.99 3.17 1iygA19 GLU 116 H 0.02 0.44 -0.13 -0.55 8.60 8.38 1iygA19 GLU 116 HA 0.00 0.01 0.31 -0.75 4.29 3.86 1iygA19 GLU 116 HB2 0.03 0.07 0.03 -0.04 2.09 2.18 1iygA19 GLU 116 HB3 0.01 0.02 -0.09 -0.04 1.99 1.88 1iygA19 GLU 116 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1iygA19 GLU 116 HG3 0.02 -0.06 -0.02 -0.04 2.34 2.24 1iygA19 LEU 117 H 0.04 0.32 -0.21 -0.55 8.37 7.98 1iygA19 LEU 117 HA -0.10 -0.04 0.34 -0.75 4.35 3.80 1iygA19 LEU 117 HB2 0.09 0.16 0.29 -0.04 1.64 2.14 1iygA19 LEU 117 HB3 0.03 -0.03 0.05 -0.04 1.64 1.66 1iygA19 LEU 117 HG -0.01 0.02 0.08 -0.04 1.64 1.69 1iygA19 LEU 117 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.87 1iygA19 LEU 117 HD23 -0.27 -0.02 -0.01 -0.04 0.89 0.55 1iygA19 GLU 118 H 0.02 0.67 -0.11 -0.55 8.60 8.64 1iygA19 GLU 118 HA 0.01 -0.08 0.30 -0.75 4.29 3.78 1iygA19 GLU 118 HB2 0.02 0.02 0.06 -0.04 2.09 2.16 1iygA19 GLU 118 HB3 0.01 0.14 0.15 -0.04 1.99 2.24 1iygA19 GLU 118 HG2 0.02 -0.08 -0.00 -0.04 2.34 2.24 1iygA19 GLU 118 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.27 1iygA19 ARG 119 H -0.01 0.46 -0.07 -0.55 8.46 8.29 1iygA19 ARG 119 HA -0.02 -0.00 0.45 -0.75 4.34 4.01 1iygA19 ARG 119 HB2 -0.01 0.11 0.18 -0.04 1.90 2.13 1iygA19 ARG 119 HB3 -0.01 -0.05 -0.03 -0.04 1.80 1.67 1iygA19 ARG 119 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 1iygA19 ARG 119 HG3 -0.00 0.02 0.01 -0.04 1.67 1.65 1iygA19 ARG 119 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.15 1iygA19 ARG 119 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.15 1iygA19 LEU 120 H -0.05 0.89 0.03 -0.55 8.37 8.70 1iygA19 LEU 120 HA -0.04 -0.03 0.39 -0.75 4.35 3.92 1iygA19 LEU 120 HB2 -0.20 0.06 0.18 -0.04 1.64 1.64 1iygA19 LEU 120 HB3 -0.23 -0.01 -0.01 -0.04 1.64 1.35 1iygA19 LEU 120 HG -0.05 0.11 -0.20 -0.04 1.64 1.46 1iygA19 LEU 120 HD13 -0.08 -0.05 -0.27 -0.04 0.93 0.49 1iygA19 LEU 120 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.75 1iygA19 ILE 121 H -0.09 0.95 0.03 -0.55 8.25 8.59 1iygA19 ILE 121 HA 0.07 0.02 0.45 -0.75 4.18 3.97 1iygA19 ILE 121 HB 0.01 0.11 0.02 -0.04 1.89 1.99 1iygA19 ILE 121 HG12 0.32 -0.05 -0.05 -0.04 1.49 1.68 1iygA19 ILE 121 HG13 -0.24 -0.02 -0.04 -0.04 1.21 0.87 1iygA19 ILE 121 HG23 0.04 -0.03 -0.01 -0.04 0.93 0.89 1iygA19 ILE 121 HD13 0.01 -0.00 -0.27 -0.04 0.88 0.57 1iygA19 ASP 122 H -0.05 0.49 -0.32 -0.55 8.40 7.96 1iygA19 ASP 122 HA -0.08 -0.04 0.37 -0.75 4.63 4.12 1iygA19 ASP 122 HB2 -0.03 0.17 0.18 -0.04 2.71 2.99 1iygA19 ASP 122 HB3 -0.03 0.14 0.22 -0.04 2.70 2.99 1iygA19 LYS 123 H -0.05 0.71 -0.08 -0.55 8.42 8.45 1iygA19 LYS 123 HA -0.03 0.03 0.44 -0.75 4.32 4.00 1iygA19 LYS 123 HB2 -0.01 0.12 0.15 -0.04 1.87 2.10 1iygA19 LYS 123 HB3 -0.00 -0.03 -0.03 -0.04 1.79 1.69 1iygA19 LYS 123 HG2 -0.02 -0.05 -0.02 -0.04 1.46 1.33 1iygA19 LYS 123 HG3 -0.01 0.01 0.00 -0.04 1.46 1.42 1iygA19 LYS 123 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.66 1iygA19 LYS 123 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1iygA19 LYS 123 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1iygA19 LYS 123 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1iygA19 ALA 124 H -0.06 0.55 -0.08 -0.55 8.40 8.26 1iygA19 ALA 124 HA 0.01 -0.01 0.34 -0.75 4.34 3.92 1iygA19 ALA 124 HB3 -0.12 0.03 0.11 -0.04 1.41 1.39 1iygA19 MET 125 H -0.42 0.55 -0.39 -0.55 8.47 7.66 1iygA19 MET 125 HA -0.10 -0.03 0.44 -0.75 4.52 4.08 1iygA19 MET 125 HB2 -0.14 0.27 0.16 -0.04 2.15 2.41 1iygA19 MET 125 HB3 -0.03 -0.09 0.04 -0.04 2.03 1.91 1iygA19 MET 125 HG2 -1.20 -0.07 0.07 -0.04 2.63 1.38 1iygA19 MET 125 HG3 -0.27 0.06 0.01 -0.04 2.56 2.32 1iygA19 MET 125 HE3 0.07 -0.02 -0.12 -0.04 2.10 1.98 1iygA19 LYS 126 H -0.07 0.36 -0.20 -0.55 8.42 7.96 1iygA19 LYS 126 HA 0.01 0.08 0.67 -0.75 4.32 4.32 1iygA19 LYS 126 HB2 -0.02 0.07 0.17 -0.04 1.87 2.05 1iygA19 LYS 126 HB3 -0.01 -0.04 0.22 -0.04 1.79 1.92 1iygA19 LYS 126 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 1iygA19 LYS 126 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1iygA19 LYS 126 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 1iygA19 LYS 126 HD3 0.00 0.00 0.08 -0.04 1.68 1.73 1iygA19 LYS 126 HE2 0.01 0.08 0.04 -0.04 2.99 3.08 1iygA19 LYS 126 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 1iygA19 LYS 127 H 0.01 0.24 -0.88 -0.55 8.42 7.23 1iygA19 LYS 127 HA 0.02 0.13 0.93 -0.75 4.32 4.64 1iygA19 LYS 127 HB2 0.02 0.07 0.17 -0.04 1.87 2.09 1iygA19 LYS 127 HB3 0.03 -0.10 -0.08 -0.04 1.79 1.60 1iygA19 LYS 127 HG2 0.01 -0.06 -0.07 -0.04 1.46 1.31 1iygA19 LYS 127 HG3 0.00 0.13 -0.35 -0.04 1.46 1.21 1iygA19 LYS 127 HD2 0.02 -0.15 -0.68 -0.04 1.69 0.84 1iygA19 LYS 127 HD3 0.04 -0.02 -0.15 -0.04 1.68 1.50 1iygA19 LYS 127 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 1iygA19 LYS 127 HE3 0.02 -0.04 -0.10 -0.04 2.99 2.82 1iygA19 SER 128 H 0.09 0.40 0.17 -0.55 8.46 8.58 1iygA19 SER 128 HA 0.08 -0.04 0.45 -0.75 4.49 4.23 1iygA19 SER 128 HB2 0.06 0.05 -0.10 -0.04 3.95 3.92 1iygA19 SER 128 HB3 0.03 0.12 0.17 -0.04 3.93 4.21 1iygA19 GLY 129 H 0.02 0.12 0.06 -0.55 8.43 8.08 1iygA19 GLY 129 HA2 0.00 0.18 0.66 -0.51 4.01 4.34 1iygA19 GLY 129 HA3 0.01 0.04 0.26 -0.51 4.01 3.81 1iygA19 PRO 130 HA -0.03 0.08 0.58 -0.51 4.44 4.56 1iygA19 PRO 130 HB2 -0.03 -0.07 -0.21 -0.04 2.28 1.92 1iygA19 PRO 130 HB3 -0.02 0.08 0.04 -0.04 2.02 2.07 1iygA19 PRO 130 HG2 -0.02 -0.04 0.10 -0.04 2.03 2.03 1iygA19 PRO 130 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 1iygA19 PRO 130 HD2 -0.01 0.12 0.16 -0.04 3.68 3.91 1iygA19 PRO 130 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 1iygA19 SER 131 H -0.04 0.17 0.20 -0.55 8.46 8.24 1iygA19 SER 131 HA -0.07 0.12 0.33 -0.75 4.49 4.12 1iygA19 SER 131 HB2 -0.08 0.05 0.11 -0.04 3.95 4.00 1iygA19 SER 131 HB3 -0.07 0.03 0.16 -0.04 3.93 4.02 1iygA19 SER 132 H -0.05 -0.05 -0.77 -0.55 8.46 7.05 1iygA19 SER 132 HA -0.05 0.17 0.57 -0.75 4.49 4.43 1iygA19 SER 132 HB2 -0.07 -0.02 0.09 -0.04 3.95 3.91 1iygA19 SER 132 HB3 -0.08 0.16 -0.03 -0.04 3.93 3.95 1iygA19 GLY 133 H -0.03 0.30 -0.03 -0.55 8.43 8.12 1iygA19 GLY 133 HA2 -0.03 0.07 0.25 -0.51 4.01 3.79 1iygA19 GLY 133 HA3 -0.02 0.08 0.21 -0.51 4.01 3.77