============================================================================= 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 5.466 0.578 12.185 -99.200 -91.000 PHE 28 1.000 12.075 -1.759 3.821 -99.200 -91.000 PHE 43 1.000 0.262 -4.723 5.543 -99.200 -91.000 TYR 45 0.840 9.338 2.304 5.018 -99.200 -91.000 TRP 47 1.040 -1.542 0.529 6.111 -99.200 -91.000 TRP6 47 1.020 -2.992 1.256 4.414 -99.200 -91.000 TYR 54 0.840 5.832 15.288 1.827 -99.200 -91.000 TYR 80 0.840 0.229 -8.270 1.091 -99.200 -91.000 PHE 82 1.000 -8.576 -1.564 2.297 -99.200 -91.000 TYR 83 0.840 -3.354 -1.480 3.523 -99.200 -91.000 TYR 89 0.840 -8.320 8.102 -4.357 -99.200 -91.000 TYR 94 0.840 -8.288 8.668 -10.989 -99.200 -91.000 TYR 100 0.840 -2.866 -3.880 -7.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iygA4 GLY 1 H -0.00 0.00 0.05 -0.55 8.43 7.93 1iygA4 GLY 1 HA2 -0.00 -0.03 0.08 -0.51 4.01 3.55 1iygA4 GLY 1 HA3 -0.00 -0.11 0.19 -0.51 4.01 3.58 1iygA4 SER 2 H 0.00 0.06 0.06 -0.55 8.46 8.03 1iygA4 SER 2 HA 0.00 -0.02 0.37 -0.75 4.49 4.09 1iygA4 SER 2 HB2 -0.00 0.20 -0.10 -0.04 3.95 4.01 1iygA4 SER 2 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 1iygA4 SER 3 H 0.00 0.11 0.07 -0.55 8.46 8.10 1iygA4 SER 3 HA 0.00 0.23 1.00 -0.75 4.49 4.98 1iygA4 SER 3 HB2 0.00 -0.09 0.02 -0.04 3.95 3.83 1iygA4 SER 3 HB3 0.00 0.10 -0.06 -0.04 3.93 3.93 1iygA4 GLY 4 H 0.01 0.14 0.13 -0.55 8.43 8.16 1iygA4 GLY 4 HA2 0.01 0.09 0.60 -0.51 4.01 4.20 1iygA4 GLY 4 HA3 0.01 0.04 0.30 -0.51 4.01 3.86 1iygA4 SER 5 H 0.02 0.02 0.17 -0.55 8.46 8.12 1iygA4 SER 5 HA 0.01 0.23 0.80 -0.75 4.49 4.78 1iygA4 SER 5 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 1iygA4 SER 5 HB3 0.02 -0.01 0.01 -0.04 3.93 3.90 1iygA4 SER 6 H 0.02 0.01 0.13 -0.55 8.46 8.08 1iygA4 SER 6 HA 0.03 0.03 0.39 -0.75 4.49 4.18 1iygA4 SER 6 HB2 0.05 0.02 0.05 -0.04 3.95 4.03 1iygA4 SER 6 HB3 0.04 0.03 0.11 -0.04 3.93 4.06 1iygA4 GLY 7 H 0.06 -0.03 0.01 -0.55 8.43 7.92 1iygA4 GLY 7 HA2 0.07 0.14 0.48 -0.51 4.01 4.18 1iygA4 GLY 7 HA3 0.05 0.06 0.36 -0.51 4.01 3.97 1iygA4 MET 8 H 0.05 0.13 0.20 -0.55 8.47 8.30 1iygA4 MET 8 HA 0.13 0.29 1.10 -0.75 4.52 5.29 1iygA4 MET 8 HB2 0.12 0.18 0.18 -0.04 2.15 2.59 1iygA4 MET 8 HB3 0.04 -0.06 0.16 -0.04 2.03 2.13 1iygA4 MET 8 HG2 0.01 0.01 0.02 -0.04 2.63 2.63 1iygA4 MET 8 HG3 -0.02 0.01 -0.33 -0.04 2.56 2.18 1iygA4 MET 8 HE3 0.22 0.02 0.05 -0.04 2.10 2.35 1iygA4 GLU 9 H 0.03 0.07 0.17 -0.55 8.60 8.32 1iygA4 GLU 9 HA 0.01 0.18 0.33 -0.75 4.29 4.05 1iygA4 GLU 9 HB2 0.01 -0.05 0.14 -0.04 2.09 2.15 1iygA4 GLU 9 HB3 0.02 0.05 -0.03 -0.04 1.99 1.98 1iygA4 GLU 9 HG2 0.01 0.07 0.10 -0.04 2.34 2.48 1iygA4 GLU 9 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 1iygA4 ALA 10 H 0.04 -0.23 -0.85 -0.55 8.40 6.81 1iygA4 ALA 10 HA 0.02 0.29 0.84 -0.75 4.34 4.74 1iygA4 ALA 10 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 1iygA4 VAL 11 H 0.07 -0.04 -0.14 -0.55 8.24 7.59 1iygA4 VAL 11 HA 0.05 0.08 0.39 -0.75 4.13 3.90 1iygA4 VAL 11 HB 0.16 0.04 0.21 -0.04 2.12 2.49 1iygA4 VAL 11 HG13 0.13 0.03 0.14 -0.04 0.97 1.23 1iygA4 VAL 11 HG23 0.22 0.01 0.03 -0.04 0.95 1.16 1iygA4 LEU 12 H 0.04 0.59 -0.20 -0.55 8.37 8.25 1iygA4 LEU 12 HA 0.06 0.14 0.45 -0.75 4.35 4.25 1iygA4 LEU 12 HB2 -0.02 0.13 0.05 -0.04 1.64 1.76 1iygA4 LEU 12 HB3 0.04 -0.00 -0.03 -0.04 1.64 1.61 1iygA4 LEU 12 HG 0.01 0.07 0.05 -0.04 1.64 1.73 1iygA4 LEU 12 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1iygA4 LEU 12 HD23 -0.62 -0.04 -0.06 -0.04 0.89 0.13 1iygA4 ASN 13 H 0.02 0.31 -0.95 -0.55 8.53 7.36 1iygA4 ASN 13 HA 0.02 0.17 0.92 -0.75 4.76 5.11 1iygA4 ASN 13 HB2 0.02 -0.03 0.26 -0.04 2.88 3.08 1iygA4 ASN 13 HB3 0.00 -0.11 0.04 -0.04 2.79 2.68 1iygA4 ASN 13 HD21 0.03 -0.05 -0.23 -0.04 7.03 6.74 1iygA4 ASN 13 HD22 0.03 -0.11 -0.02 -0.04 7.74 7.60 1iygA4 GLU 14 H -0.00 0.43 0.23 -0.55 8.60 8.71 1iygA4 GLU 14 HA -0.04 -0.09 0.39 -0.75 4.29 3.80 1iygA4 GLU 14 HB2 -0.01 -0.08 0.08 -0.04 2.09 2.04 1iygA4 GLU 14 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.91 1iygA4 GLU 14 HG2 -0.03 -0.04 0.10 -0.04 2.34 2.34 1iygA4 GLU 14 HG3 -0.01 -0.10 0.02 -0.04 2.34 2.21 1iygA4 LEU 15 H -0.08 -0.04 0.20 -0.55 8.37 7.91 1iygA4 LEU 15 HA -0.18 0.46 0.94 -0.75 4.35 4.82 1iygA4 LEU 15 HB2 -0.12 -0.18 0.04 -0.04 1.64 1.34 1iygA4 LEU 15 HB3 -0.10 0.21 -0.00 -0.04 1.64 1.71 1iygA4 LEU 15 HG -0.07 -0.11 0.10 -0.04 1.64 1.52 1iygA4 LEU 15 HD13 -0.07 -0.09 -0.06 -0.04 0.93 0.67 1iygA4 LEU 15 HD23 -0.06 -0.01 0.07 -0.04 0.89 0.84 1iygA4 VAL 16 H -0.19 0.27 -0.22 -0.55 8.24 7.56 1iygA4 VAL 16 HA -0.18 0.19 0.74 -0.75 4.13 4.13 1iygA4 VAL 16 HB -0.32 0.16 -0.18 -0.04 2.12 1.73 1iygA4 VAL 16 HG13 -0.19 -0.04 -0.14 -0.04 0.97 0.56 1iygA4 VAL 16 HG23 -0.31 -0.02 0.04 -0.04 0.95 0.61 1iygA4 SER 17 H -0.14 0.18 0.17 -0.55 8.46 8.12 1iygA4 SER 17 HA -0.06 0.26 0.99 -0.75 4.49 4.92 1iygA4 SER 17 HB2 -0.07 -0.08 0.05 -0.04 3.95 3.81 1iygA4 SER 17 HB3 -0.05 0.01 0.08 -0.04 3.93 3.93 1iygA4 VAL 18 H -0.04 0.29 0.16 -0.55 8.24 8.10 1iygA4 VAL 18 HA -0.05 0.04 0.40 -0.75 4.13 3.77 1iygA4 VAL 18 HB -0.03 0.01 0.17 -0.04 2.12 2.22 1iygA4 VAL 18 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 1iygA4 VAL 18 HG23 -0.04 0.04 0.10 -0.04 0.95 1.00 1iygA4 GLU 19 H -0.03 0.14 -0.14 -0.55 8.60 8.02 1iygA4 GLU 19 HA -0.01 0.07 0.29 -0.75 4.29 3.89 1iygA4 GLU 19 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 1iygA4 GLU 19 HB3 -0.02 0.07 -0.09 -0.04 1.99 1.90 1iygA4 GLU 19 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.33 1iygA4 GLU 19 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 1iygA4 ASP 20 H -0.07 0.40 -0.69 -0.55 8.40 7.50 1iygA4 ASP 20 HA -0.09 0.17 0.73 -0.75 4.63 4.68 1iygA4 ASP 20 HB2 -0.14 -0.00 0.24 -0.04 2.71 2.77 1iygA4 ASP 20 HB3 -0.27 0.01 0.01 -0.04 2.70 2.41 1iygA4 LEU 21 H -0.13 0.49 0.19 -0.55 8.37 8.37 1iygA4 LEU 21 HA -0.11 0.05 0.36 -0.75 4.35 3.90 1iygA4 LEU 21 HB2 -0.15 0.05 0.01 -0.04 1.64 1.50 1iygA4 LEU 21 HB3 -0.07 -0.08 0.08 -0.04 1.64 1.53 1iygA4 LEU 21 HG 0.08 -0.04 -0.08 -0.04 1.64 1.57 1iygA4 LEU 21 HD13 -0.24 0.03 -0.22 -0.04 0.93 0.45 1iygA4 LEU 21 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 1iygA4 LYS 22 H -0.00 0.78 -0.01 -0.55 8.42 8.63 1iygA4 LYS 22 HA 0.06 -0.04 0.42 -0.75 4.32 4.01 1iygA4 LYS 22 HB2 0.02 -0.02 0.02 -0.04 1.87 1.84 1iygA4 LYS 22 HB3 0.00 -0.06 0.03 -0.04 1.79 1.73 1iygA4 LYS 22 HG2 0.00 -0.10 -0.17 -0.04 1.46 1.15 1iygA4 LYS 22 HG3 0.01 0.05 -0.11 -0.04 1.46 1.37 1iygA4 LYS 22 HD2 0.03 0.08 -0.26 -0.04 1.69 1.49 1iygA4 LYS 22 HD3 0.03 -0.10 -0.51 -0.04 1.68 1.07 1iygA4 LYS 22 HE2 0.01 -0.04 -0.08 -0.04 2.99 2.84 1iygA4 LYS 22 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1iygA4 ASN 23 H 0.04 0.24 -0.50 -0.55 8.53 7.76 1iygA4 ASN 23 HA 0.09 -0.03 0.33 -0.75 4.76 4.40 1iygA4 ASN 23 HB2 0.04 0.14 0.40 -0.04 2.88 3.41 1iygA4 ASN 23 HB3 0.24 -0.06 0.01 -0.04 2.79 2.94 1iygA4 ASN 23 HD21 0.09 -0.03 0.05 -0.04 7.03 7.10 1iygA4 ASN 23 HD22 0.07 -0.04 0.04 -0.04 7.74 7.77 1iygA4 PHE 24 H 0.27 0.43 -0.55 -0.55 8.34 7.94 1iygA4 PHE 24 HA 0.05 0.09 0.81 -0.75 4.62 4.82 1iygA4 PHE 24 HB2 0.13 0.19 0.18 -0.04 3.15 3.61 1iygA4 PHE 24 HB3 0.17 -0.10 0.00 -0.04 3.06 3.09 1iygA4 PHE 24 HD2 0.09 -0.05 -0.36 -0.04 7.28 6.92 1iygA4 PHE 24 HE2 0.08 0.00 -0.09 -0.04 7.38 7.33 1iygA4 PHE 24 HZ 0.08 0.01 -0.07 -0.04 7.32 7.30 1iygA4 GLU 25 H 0.21 0.85 0.30 -0.55 8.60 9.41 1iygA4 GLU 25 HA -0.66 -0.02 0.35 -0.75 4.29 3.21 1iygA4 GLU 25 HB2 0.13 0.02 0.06 -0.04 2.09 2.27 1iygA4 GLU 25 HB3 0.01 0.02 0.15 -0.04 1.99 2.12 1iygA4 GLU 25 HG2 -0.13 -0.02 -0.10 -0.04 2.34 2.06 1iygA4 GLU 25 HG3 -0.30 -0.00 0.02 -0.04 2.34 2.02 1iygA4 ARG 26 H 0.02 0.49 -0.19 -0.55 8.46 8.23 1iygA4 ARG 26 HA -0.01 -0.03 0.31 -0.75 4.34 3.85 1iygA4 ARG 26 HB2 0.00 -0.02 -0.04 -0.04 1.90 1.80 1iygA4 ARG 26 HB3 0.01 -0.00 0.06 -0.04 1.80 1.83 1iygA4 ARG 26 HG2 0.05 -0.08 -0.30 -0.04 1.67 1.29 1iygA4 ARG 26 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.62 1iygA4 ARG 26 HD2 0.03 -0.09 -0.03 -0.04 3.22 3.09 1iygA4 ARG 26 HD3 0.07 0.00 0.05 -0.04 3.22 3.31 1iygA4 LYS 27 H 0.01 0.28 -0.27 -0.55 8.42 7.88 1iygA4 LYS 27 HA -0.03 -0.03 0.37 -0.75 4.32 3.87 1iygA4 LYS 27 HB2 -0.06 0.09 0.24 -0.04 1.87 2.10 1iygA4 LYS 27 HB3 -0.05 -0.06 0.17 -0.04 1.79 1.81 1iygA4 LYS 27 HG2 -0.06 -0.08 -0.01 -0.04 1.46 1.27 1iygA4 LYS 27 HG3 -0.06 -0.00 0.08 -0.04 1.46 1.44 1iygA4 LYS 27 HD2 -0.15 0.07 0.06 -0.04 1.69 1.62 1iygA4 LYS 27 HD3 -0.26 -0.04 0.05 -0.04 1.68 1.39 1iygA4 LYS 27 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.89 1iygA4 LYS 27 HE3 -0.08 0.04 0.02 -0.04 2.99 2.92 1iygA4 PHE 28 H 0.04 0.37 -0.06 -0.55 8.34 8.14 1iygA4 PHE 28 HA -0.08 -0.10 0.29 -0.75 4.62 3.98 1iygA4 PHE 28 HB2 -0.37 -0.02 0.07 -0.04 3.15 2.78 1iygA4 PHE 28 HB3 -0.46 0.10 0.17 -0.04 3.06 2.83 1iygA4 PHE 28 HD2 -0.05 -0.01 -0.19 -0.04 7.28 7.00 1iygA4 PHE 28 HE2 0.07 -0.00 -0.04 -0.04 7.38 7.36 1iygA4 PHE 28 HZ 0.08 0.02 -0.03 -0.04 7.32 7.34 1iygA4 GLN 29 H 0.05 0.52 -0.07 -0.55 8.47 8.43 1iygA4 GLN 29 HA 0.04 -0.02 0.34 -0.75 4.36 3.97 1iygA4 GLN 29 HB2 -0.01 0.08 0.18 -0.04 2.15 2.36 1iygA4 GLN 29 HB3 0.00 -0.03 0.02 -0.04 2.02 1.98 1iygA4 GLN 29 HG2 0.07 -0.03 0.02 -0.04 2.40 2.42 1iygA4 GLN 29 HG3 -0.01 0.10 -0.01 -0.04 2.39 2.43 1iygA4 GLN 29 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.83 1iygA4 GLN 29 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.58 1iygA4 SER 30 H -0.03 0.67 0.08 -0.55 8.46 8.64 1iygA4 SER 30 HA -0.03 -0.03 0.36 -0.75 4.49 4.03 1iygA4 SER 30 HB2 -0.02 0.04 0.11 -0.04 3.95 4.04 1iygA4 SER 30 HB3 -0.03 -0.01 0.13 -0.04 3.93 3.97 1iygA4 GLU 31 H -0.07 0.94 0.07 -0.55 8.60 8.99 1iygA4 GLU 31 HA -0.07 -0.03 0.31 -0.75 4.29 3.74 1iygA4 GLU 31 HB2 -0.15 0.12 0.05 -0.04 2.09 2.08 1iygA4 GLU 31 HB3 -0.11 -0.13 -0.01 -0.04 1.99 1.70 1iygA4 GLU 31 HG2 -0.05 0.02 0.09 -0.04 2.34 2.35 1iygA4 GLU 31 HG3 -0.06 -0.13 -0.07 -0.04 2.34 2.04 1iygA4 GLN 32 H -0.17 0.69 -0.49 -0.55 8.47 7.95 1iygA4 GLN 32 HA -0.20 -0.19 0.43 -0.75 4.36 3.64 1iygA4 GLN 32 HB2 -0.28 0.15 0.17 -0.04 2.15 2.14 1iygA4 GLN 32 HB3 -0.10 0.01 0.19 -0.04 2.02 2.08 1iygA4 GLN 32 HG2 -0.10 0.01 -0.05 -0.04 2.40 2.22 1iygA4 GLN 32 HG3 -0.28 -0.13 0.05 -0.04 2.39 1.99 1iygA4 GLN 32 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.90 1iygA4 GLN 32 HE22 0.12 -0.02 -0.03 -0.04 7.69 7.72 1iygA4 ALA 33 H -0.06 0.51 0.16 -0.55 8.40 8.46 1iygA4 ALA 33 HA -0.04 0.03 0.41 -0.75 4.34 3.99 1iygA4 ALA 33 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.41 1iygA4 ALA 34 H -0.06 0.23 -0.90 -0.55 8.40 7.11 1iygA4 ALA 34 HA -0.03 0.02 0.48 -0.75 4.34 4.05 1iygA4 ALA 34 HB3 -0.04 0.00 -0.01 -0.04 1.41 1.32 1iygA4 GLY 35 H -0.06 0.39 -0.17 -0.55 8.43 8.04 1iygA4 GLY 35 HA2 -0.03 0.00 0.31 -0.51 4.01 3.78 1iygA4 GLY 35 HA3 -0.03 0.02 0.49 -0.51 4.01 3.98 1iygA4 SER 36 H -0.07 0.32 0.11 -0.55 8.46 8.28 1iygA4 SER 36 HA -0.09 0.01 0.45 -0.75 4.49 4.10 1iygA4 SER 36 HB2 -0.04 -0.08 -0.33 -0.04 3.95 3.47 1iygA4 SER 36 HB3 -0.04 -0.02 -0.10 -0.04 3.93 3.73 1iygA4 VAL 37 H -0.22 0.12 0.05 -0.55 8.24 7.65 1iygA4 VAL 37 HA -0.18 -0.02 0.32 -0.75 4.13 3.50 1iygA4 VAL 37 HB -0.46 0.01 0.08 -0.04 2.12 1.71 1iygA4 VAL 37 HG13 -0.15 0.00 -0.13 -0.04 0.97 0.65 1iygA4 VAL 37 HG23 -0.91 -0.04 -0.03 -0.04 0.95 -0.07 1iygA4 SER 38 H -0.05 0.05 0.18 -0.55 8.46 8.10 1iygA4 SER 38 HA 0.00 0.21 0.44 -0.75 4.49 4.39 1iygA4 SER 38 HB2 0.01 -0.13 0.11 -0.04 3.95 3.89 1iygA4 SER 38 HB3 0.02 -0.08 0.10 -0.04 3.93 3.93 1iygA4 LYS 39 H 0.05 0.21 0.17 -0.55 8.42 8.29 1iygA4 LYS 39 HA 0.12 0.15 0.38 -0.75 4.32 4.21 1iygA4 LYS 39 HB2 0.08 -0.09 0.17 -0.04 1.87 1.99 1iygA4 LYS 39 HB3 0.13 0.06 0.07 -0.04 1.79 2.00 1iygA4 LYS 39 HG2 0.07 0.09 0.11 -0.04 1.46 1.69 1iygA4 LYS 39 HG3 0.05 -0.05 0.16 -0.04 1.46 1.57 1iygA4 LYS 39 HD2 0.07 -0.11 0.10 -0.04 1.69 1.71 1iygA4 LYS 39 HD3 0.07 0.47 0.18 -0.04 1.68 2.36 1iygA4 LYS 39 HE2 0.03 0.01 0.05 -0.04 2.99 3.04 1iygA4 LYS 39 HE3 0.03 -0.09 0.06 -0.04 2.99 2.95 1iygA4 SER 40 H 0.10 0.12 -0.09 -0.55 8.46 8.05 1iygA4 SER 40 HA 0.27 0.09 0.29 -0.75 4.49 4.38 1iygA4 SER 40 HB2 0.07 -0.03 0.09 -0.04 3.95 4.04 1iygA4 SER 40 HB3 0.09 0.05 -0.04 -0.04 3.93 3.99 1iygA4 THR 41 H 0.09 0.07 -0.23 -0.55 8.28 7.66 1iygA4 THR 41 HA 0.07 -0.01 0.36 -0.75 4.39 4.07 1iygA4 THR 41 HB 0.07 0.09 0.04 -0.04 4.32 4.48 1iygA4 THR 41 HG23 0.10 -0.01 -0.07 -0.04 1.22 1.20 1iygA4 GLN 42 H 0.21 0.67 -0.30 -0.55 8.47 8.51 1iygA4 GLN 42 HA 0.55 -0.03 0.34 -0.75 4.36 4.46 1iygA4 GLN 42 HB2 0.21 0.12 -0.07 -0.04 2.15 2.37 1iygA4 GLN 42 HB3 0.22 0.01 0.17 -0.04 2.02 2.37 1iygA4 GLN 42 HG2 0.19 -0.01 -0.17 -0.04 2.40 2.37 1iygA4 GLN 42 HG3 0.46 -0.07 -0.01 -0.04 2.39 2.72 1iygA4 GLN 42 HE21 0.12 -0.01 0.00 -0.04 6.97 7.04 1iygA4 GLN 42 HE22 0.10 0.04 -0.07 -0.04 7.69 7.71 1iygA4 PHE 43 H 0.37 0.81 0.10 -0.55 8.34 9.07 1iygA4 PHE 43 HA 0.15 0.00 0.31 -0.75 4.62 4.33 1iygA4 PHE 43 HB2 0.19 -0.02 0.02 -0.04 3.15 3.30 1iygA4 PHE 43 HB3 0.20 0.08 0.04 -0.04 3.06 3.34 1iygA4 PHE 43 HD2 0.25 -0.01 -0.08 -0.04 7.28 7.40 1iygA4 PHE 43 HE2 -0.09 0.04 -0.11 -0.04 7.38 7.19 1iygA4 PHE 43 HZ -0.13 0.01 -0.07 -0.04 7.32 7.09 1iygA4 GLU 44 H 0.32 0.94 -0.22 -0.55 8.60 9.09 1iygA4 GLU 44 HA 0.01 0.02 0.38 -0.75 4.29 3.95 1iygA4 GLU 44 HB2 0.24 -0.00 0.15 -0.04 2.09 2.44 1iygA4 GLU 44 HB3 0.58 -0.06 -0.03 -0.04 1.99 2.44 1iygA4 GLU 44 HG2 0.38 -0.03 -0.04 -0.04 2.34 2.61 1iygA4 GLU 44 HG3 0.42 0.07 -0.00 -0.04 2.34 2.78 1iygA4 TYR 45 H 0.40 0.65 0.16 -0.55 8.29 8.95 1iygA4 TYR 45 HA 0.17 -0.06 0.35 -0.75 4.56 4.27 1iygA4 TYR 45 HB2 0.18 -0.08 0.06 -0.04 3.06 3.18 1iygA4 TYR 45 HB3 0.08 0.25 0.18 -0.04 2.98 3.45 1iygA4 TYR 45 HD2 -0.35 0.03 -0.02 -0.04 7.15 6.77 1iygA4 TYR 45 HE2 -0.37 -0.01 -0.05 -0.04 6.85 6.38 1iygA4 ALA 46 H 0.10 0.69 -0.36 -0.55 8.40 8.28 1iygA4 ALA 46 HA -0.35 -0.00 0.48 -0.75 4.34 3.71 1iygA4 ALA 46 HB3 0.03 0.08 0.16 -0.04 1.41 1.64 1iygA4 TRP 47 H 0.01 0.73 -0.06 -0.55 7.97 8.10 1iygA4 TRP 47 HA -0.30 -0.04 0.39 -0.75 4.62 3.91 1iygA4 TRP 47 HB2 -0.52 -0.02 0.15 -0.04 3.23 2.80 1iygA4 TRP 47 HB3 -0.49 0.10 0.26 -0.04 3.23 3.06 1iygA4 TRP 47 HD1 -0.17 -0.04 -0.10 -0.04 7.22 6.87 1iygA4 TRP 47 HE1 -0.10 -0.04 -0.07 -0.04 10.20 9.95 1iygA4 TRP 47 HE3 -0.82 -0.03 0.03 -0.04 7.59 6.73 1iygA4 TRP 47 HZ2 -0.26 -0.03 -0.04 -0.04 7.44 7.07 1iygA4 TRP 47 HZ3 -0.72 -0.03 -0.02 -0.04 7.13 6.33 1iygA4 TRP 47 HH2 -0.53 0.03 -0.06 -0.04 7.19 6.59 1iygA4 CYS 48 H -0.17 0.51 -0.44 -0.55 8.50 7.85 1iygA4 CYS 48 HA -0.54 0.03 0.37 -0.75 4.58 3.69 1iygA4 CYS 48 HB2 -0.20 0.26 0.16 -0.04 2.97 3.14 1iygA4 CYS 48 HB3 -0.26 -0.21 0.02 -0.04 2.97 2.48 1iygA4 LEU 49 H -0.39 0.47 -0.21 -0.55 8.37 7.69 1iygA4 LEU 49 HA -0.28 -0.09 0.35 -0.75 4.35 3.57 1iygA4 LEU 49 HB2 -0.33 0.17 0.16 -0.04 1.64 1.61 1iygA4 LEU 49 HB3 -0.24 0.08 -0.39 -0.04 1.64 1.05 1iygA4 LEU 49 HG -0.81 0.13 -0.00 -0.04 1.64 0.91 1iygA4 LEU 49 HD13 -0.64 -0.03 -0.37 -0.04 0.93 -0.14 1iygA4 LEU 49 HD23 -0.25 -0.05 -0.06 -0.04 0.89 0.48 1iygA4 VAL 50 H -0.24 0.52 0.02 -0.55 8.24 8.00 1iygA4 VAL 50 HA -0.15 -0.07 0.34 -0.75 4.13 3.49 1iygA4 VAL 50 HB -0.09 -0.00 -0.03 -0.04 2.12 1.95 1iygA4 VAL 50 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 1iygA4 VAL 50 HG23 -0.23 -0.01 -0.01 -0.04 0.95 0.66 1iygA4 ARG 51 H -0.62 0.09 -1.00 -0.55 8.46 6.38 1iygA4 ARG 51 HA -0.55 0.17 0.55 -0.75 4.34 3.76 1iygA4 ARG 51 HB2 -0.86 0.05 0.15 -0.04 1.90 1.20 1iygA4 ARG 51 HB3 -0.55 -0.21 -0.15 -0.04 1.80 0.86 1iygA4 ARG 51 HG2 -0.86 0.09 -0.04 -0.04 1.67 0.82 1iygA4 ARG 51 HG3 -2.41 0.00 -0.06 -0.04 1.67 -0.83 1iygA4 ARG 51 HD2 -1.00 -0.07 -0.08 -0.04 3.22 2.03 1iygA4 ARG 51 HD3 -1.70 -0.01 -0.15 -0.04 3.22 1.31 1iygA4 SER 52 H -0.32 0.39 0.08 -0.55 8.46 8.06 1iygA4 SER 52 HA -0.16 -0.27 0.36 -0.75 4.49 3.67 1iygA4 SER 52 HB2 -0.18 -0.00 0.20 -0.04 3.95 3.92 1iygA4 SER 52 HB3 -0.11 0.17 0.05 -0.04 3.93 3.99 1iygA4 LYS 53 H -0.02 -0.06 0.21 -0.55 8.42 7.99 1iygA4 LYS 53 HA -0.08 0.29 0.60 -0.75 4.32 4.37 1iygA4 LYS 53 HB2 -0.09 0.03 0.10 -0.04 1.87 1.87 1iygA4 LYS 53 HB3 -0.05 0.04 0.18 -0.04 1.79 1.92 1iygA4 LYS 53 HG2 0.19 -0.26 0.21 -0.04 1.46 1.56 1iygA4 LYS 53 HG3 -0.02 0.01 0.00 -0.04 1.46 1.41 1iygA4 LYS 53 HD2 -0.01 0.12 0.12 -0.04 1.69 1.88 1iygA4 LYS 53 HD3 0.07 -0.14 0.10 -0.04 1.68 1.68 1iygA4 LYS 53 HE2 0.11 -0.06 0.05 -0.04 2.99 3.05 1iygA4 LYS 53 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 1iygA4 TYR 54 H 0.22 -0.11 -0.01 -0.55 8.29 7.84 1iygA4 TYR 54 HA -0.07 0.12 0.49 -0.75 4.56 4.35 1iygA4 TYR 54 HB2 -0.08 -0.02 0.07 -0.04 3.06 2.98 1iygA4 TYR 54 HB3 -0.07 -0.16 -0.04 -0.04 2.98 2.67 1iygA4 TYR 54 HD2 -0.05 -0.08 0.06 -0.04 7.15 7.04 1iygA4 TYR 54 HE2 -0.04 0.02 0.02 -0.04 6.85 6.81 1iygA4 ASN 55 H 0.00 0.10 0.20 -0.55 8.53 8.29 1iygA4 ASN 55 HA -0.04 0.35 0.66 -0.75 4.76 4.97 1iygA4 ASN 55 HB2 -0.04 0.05 -0.00 -0.04 2.88 2.85 1iygA4 ASN 55 HB3 -0.06 0.18 0.08 -0.04 2.79 2.95 1iygA4 ASN 55 HD21 -0.07 0.12 0.12 -0.04 7.03 7.15 1iygA4 ASN 55 HD22 -0.03 0.00 0.08 -0.04 7.74 7.76 1iygA4 GLU 56 H 0.06 0.09 0.09 -0.55 8.60 8.30 1iygA4 GLU 56 HA -0.00 0.11 0.32 -0.75 4.29 3.96 1iygA4 GLU 56 HB2 0.08 -0.05 0.08 -0.04 2.09 2.16 1iygA4 GLU 56 HB3 0.00 0.05 -0.03 -0.04 1.99 1.97 1iygA4 GLU 56 HG2 0.01 0.04 0.07 -0.04 2.34 2.42 1iygA4 GLU 56 HG3 0.03 -0.00 0.08 -0.04 2.34 2.41 1iygA4 ASP 57 H 0.01 0.03 -0.91 -0.55 8.40 6.98 1iygA4 ASP 57 HA -0.08 0.09 0.44 -0.75 4.63 4.33 1iygA4 ASP 57 HB2 -0.05 0.19 -0.14 -0.04 2.71 2.67 1iygA4 ASP 57 HB3 -0.15 0.00 -0.14 -0.04 2.70 2.37 1iygA4 ILE 58 H -0.06 0.25 -0.24 -0.55 8.25 7.66 1iygA4 ILE 58 HA -0.11 -0.02 0.03 -0.75 4.18 3.32 1iygA4 ILE 58 HB -0.04 0.11 0.16 -0.04 1.89 2.08 1iygA4 ILE 58 HG12 -0.11 0.15 0.08 -0.04 1.49 1.56 1iygA4 ILE 58 HG13 -0.08 0.14 0.13 -0.04 1.21 1.37 1iygA4 ILE 58 HG23 -0.02 0.03 -0.08 -0.04 0.93 0.81 1iygA4 ILE 58 HD13 -0.06 0.01 0.00 -0.04 0.88 0.79 1iygA4 ARG 59 H -0.04 0.39 -0.42 -0.55 8.46 7.85 1iygA4 ARG 59 HA -0.01 0.02 0.34 -0.75 4.34 3.94 1iygA4 ARG 59 HB2 -0.02 0.05 0.04 -0.04 1.90 1.92 1iygA4 ARG 59 HB3 -0.02 0.10 0.02 -0.04 1.80 1.86 1iygA4 ARG 59 HG2 -0.00 -0.02 -0.09 -0.04 1.67 1.51 1iygA4 ARG 59 HG3 0.00 -0.04 0.04 -0.04 1.67 1.63 1iygA4 ARG 59 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1iygA4 ARG 59 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 1iygA4 ARG 60 H -0.06 0.31 -0.21 -0.55 8.46 7.95 1iygA4 ARG 60 HA -0.04 -0.01 0.35 -0.75 4.34 3.89 1iygA4 ARG 60 HB2 -0.12 0.12 0.16 -0.04 1.90 2.02 1iygA4 ARG 60 HB3 -0.12 -0.06 0.06 -0.04 1.80 1.64 1iygA4 ARG 60 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.61 1iygA4 ARG 60 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.61 1iygA4 ARG 60 HD2 -0.05 0.33 0.11 -0.04 3.22 3.57 1iygA4 ARG 60 HD3 -0.05 -0.08 -0.00 -0.04 3.22 3.04 1iygA4 GLY 61 H -0.09 0.39 -0.86 -0.55 8.43 7.32 1iygA4 GLY 61 HA2 -0.16 0.01 0.73 -0.51 4.01 4.08 1iygA4 GLY 61 HA3 -0.12 0.06 0.35 -0.51 4.01 3.79 1iygA4 ILE 62 H -0.02 0.56 0.15 -0.55 8.25 8.39 1iygA4 ILE 62 HA 0.04 -0.00 0.38 -0.75 4.18 3.84 1iygA4 ILE 62 HB 0.03 0.06 0.19 -0.04 1.89 2.13 1iygA4 ILE 62 HG12 0.06 -0.05 -0.01 -0.04 1.49 1.44 1iygA4 ILE 62 HG13 0.01 0.26 -0.01 -0.04 1.21 1.43 1iygA4 ILE 62 HG23 0.09 -0.02 -0.10 -0.04 0.93 0.86 1iygA4 ILE 62 HD13 0.06 0.02 -0.13 -0.04 0.88 0.78 1iygA4 VAL 63 H 0.01 0.52 -0.03 -0.55 8.24 8.20 1iygA4 VAL 63 HA 0.04 0.03 0.27 -0.75 4.13 3.71 1iygA4 VAL 63 HB 0.03 0.02 0.05 -0.04 2.12 2.17 1iygA4 VAL 63 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 1iygA4 VAL 63 HG23 0.05 0.01 -0.18 -0.04 0.95 0.78 1iygA4 LEU 64 H 0.02 0.25 -0.39 -0.55 8.37 7.70 1iygA4 LEU 64 HA 0.08 0.02 0.33 -0.75 4.35 4.03 1iygA4 LEU 64 HB2 0.06 0.09 0.02 -0.04 1.64 1.77 1iygA4 LEU 64 HB3 0.16 -0.08 -0.01 -0.04 1.64 1.68 1iygA4 LEU 64 HG -0.03 0.28 0.14 -0.04 1.64 1.98 1iygA4 LEU 64 HD13 -0.11 -0.03 0.04 -0.04 0.93 0.79 1iygA4 LEU 64 HD23 0.10 -0.06 -0.02 -0.04 0.89 0.87 1iygA4 LEU 65 H 0.03 0.62 -0.09 -0.55 8.37 8.39 1iygA4 LEU 65 HA -0.11 -0.06 0.38 -0.75 4.35 3.81 1iygA4 LEU 65 HB2 0.06 0.18 0.19 -0.04 1.64 2.03 1iygA4 LEU 65 HB3 0.00 -0.07 -0.03 -0.04 1.64 1.51 1iygA4 LEU 65 HG 0.17 -0.08 0.01 -0.04 1.64 1.70 1iygA4 LEU 65 HD13 0.28 -0.00 -0.01 -0.04 0.93 1.15 1iygA4 LEU 65 HD23 0.33 -0.02 -0.15 -0.04 0.89 1.01 1iygA4 GLU 66 H 0.02 1.12 -0.08 -0.55 8.60 9.10 1iygA4 GLU 66 HA 0.04 -0.03 0.43 -0.75 4.29 3.98 1iygA4 GLU 66 HB2 0.06 0.08 -0.03 -0.04 2.09 2.16 1iygA4 GLU 66 HB3 0.08 -0.04 0.02 -0.04 1.99 2.02 1iygA4 GLU 66 HG2 0.23 -0.02 -0.03 -0.04 2.34 2.47 1iygA4 GLU 66 HG3 0.10 -0.03 -0.10 -0.04 2.34 2.27 1iygA4 GLU 67 H -0.00 0.35 -0.54 -0.55 8.60 7.86 1iygA4 GLU 67 HA 0.02 0.07 0.65 -0.75 4.29 4.28 1iygA4 GLU 67 HB2 0.04 0.06 0.23 -0.04 2.09 2.39 1iygA4 GLU 67 HB3 0.04 -0.08 -0.00 -0.04 1.99 1.91 1iygA4 GLU 67 HG2 0.04 -0.02 -0.08 -0.04 2.34 2.24 1iygA4 GLU 67 HG3 0.05 0.03 -0.28 -0.04 2.34 2.10 1iygA4 LEU 68 H -0.12 0.59 0.06 -0.55 8.37 8.34 1iygA4 LEU 68 HA -0.03 0.10 0.52 -0.75 4.35 4.18 1iygA4 LEU 68 HB2 -0.72 0.04 0.01 -0.04 1.64 0.93 1iygA4 LEU 68 HB3 -0.19 -0.05 -0.02 -0.04 1.64 1.34 1iygA4 LEU 68 HG -0.01 0.16 -0.03 -0.04 1.64 1.71 1iygA4 LEU 68 HD13 0.09 -0.05 -0.16 -0.04 0.93 0.77 1iygA4 LEU 68 HD23 0.08 -0.02 -0.00 -0.04 0.89 0.91 1iygA4 LEU 69 H -0.16 0.37 -0.27 -0.55 8.37 7.76 1iygA4 LEU 69 HA 0.20 -0.09 0.29 -0.75 4.35 4.00 1iygA4 LEU 69 HB2 0.03 0.11 0.11 -0.04 1.64 1.84 1iygA4 LEU 69 HB3 0.10 0.01 -0.01 -0.04 1.64 1.70 1iygA4 LEU 69 HG 0.16 -0.03 -0.01 -0.04 1.64 1.73 1iygA4 LEU 69 HD13 0.20 -0.02 0.05 -0.04 0.93 1.12 1iygA4 LEU 69 HD23 -0.07 -0.06 -0.16 -0.04 0.89 0.56 1iygA4 PRO 70 HA 0.06 0.08 0.55 -0.51 4.44 4.63 1iygA4 PRO 70 HB2 0.04 -0.00 -0.02 -0.04 2.28 2.26 1iygA4 PRO 70 HB3 0.05 -0.03 0.08 -0.04 2.02 2.07 1iygA4 PRO 70 HG2 0.03 0.09 0.04 -0.04 2.03 2.15 1iygA4 PRO 70 HG3 0.04 0.00 0.06 -0.04 2.03 2.10 1iygA4 PRO 70 HD2 0.01 0.12 -0.69 -0.04 3.68 3.08 1iygA4 PRO 70 HD3 0.05 0.16 0.02 -0.04 3.65 3.83 1iygA4 LYS 71 H 0.04 0.20 -0.52 -0.55 8.42 7.58 1iygA4 LYS 71 HA 0.04 0.09 0.71 -0.75 4.32 4.41 1iygA4 LYS 71 HB2 0.03 0.01 0.24 -0.04 1.87 2.11 1iygA4 LYS 71 HB3 0.04 -0.11 0.19 -0.04 1.79 1.86 1iygA4 LYS 71 HG2 0.03 -0.04 -0.07 -0.04 1.46 1.34 1iygA4 LYS 71 HG3 0.03 0.16 0.05 -0.04 1.46 1.66 1iygA4 LYS 71 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 1iygA4 LYS 71 HD3 0.03 -0.06 0.01 -0.04 1.68 1.62 1iygA4 LYS 71 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1iygA4 LYS 71 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1iygA4 GLY 72 H 0.09 0.42 -0.63 -0.55 8.43 7.77 1iygA4 GLY 72 HA2 0.10 -0.06 0.62 -0.51 4.01 4.16 1iygA4 GLY 72 HA3 0.30 0.03 0.23 -0.51 4.01 4.06 1iygA4 SER 73 H -0.03 0.02 0.11 -0.55 8.46 8.02 1iygA4 SER 73 HA -0.01 0.21 0.46 -0.75 4.49 4.40 1iygA4 SER 73 HB2 -0.07 0.04 0.15 -0.04 3.95 4.03 1iygA4 SER 73 HB3 -0.07 -0.23 0.15 -0.04 3.93 3.74 1iygA4 LYS 74 H -0.05 0.13 0.22 -0.55 8.42 8.17 1iygA4 LYS 74 HA -0.04 0.28 0.71 -0.75 4.32 4.52 1iygA4 LYS 74 HB2 -0.03 0.01 0.20 -0.04 1.87 2.01 1iygA4 LYS 74 HB3 -0.04 0.03 0.07 -0.04 1.79 1.81 1iygA4 LYS 74 HG2 -0.02 0.03 0.03 -0.04 1.46 1.47 1iygA4 LYS 74 HG3 -0.01 0.03 0.10 -0.04 1.46 1.54 1iygA4 LYS 74 HD2 0.00 0.07 0.02 -0.04 1.69 1.74 1iygA4 LYS 74 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.63 1iygA4 LYS 74 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 1iygA4 LYS 74 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 1iygA4 GLU 75 H -0.08 0.11 0.13 -0.55 8.60 8.21 1iygA4 GLU 75 HA -0.11 0.16 0.39 -0.75 4.29 3.98 1iygA4 GLU 75 HB2 -0.09 -0.04 0.14 -0.04 2.09 2.06 1iygA4 GLU 75 HB3 -0.12 0.05 0.01 -0.04 1.99 1.89 1iygA4 GLU 75 HG2 -0.08 0.05 0.09 -0.04 2.34 2.35 1iygA4 GLU 75 HG3 -0.06 0.01 0.06 -0.04 2.34 2.30 1iygA4 GLU 76 H -0.18 -0.04 -0.98 -0.55 8.60 6.85 1iygA4 GLU 76 HA -0.43 0.18 0.65 -0.75 4.29 3.94 1iygA4 GLU 76 HB2 -0.25 -0.04 -0.06 -0.04 2.09 1.70 1iygA4 GLU 76 HB3 -0.70 0.09 -0.10 -0.04 1.99 1.25 1iygA4 GLU 76 HG2 -0.28 0.06 -0.09 -0.04 2.34 1.98 1iygA4 GLU 76 HG3 -0.17 -0.06 -0.04 -0.04 2.34 2.03 1iygA4 GLN 77 H -0.21 0.34 -0.19 -0.55 8.47 7.86 1iygA4 GLN 77 HA -0.08 0.04 0.36 -0.75 4.36 3.92 1iygA4 GLN 77 HB2 -0.04 0.12 0.24 -0.04 2.15 2.43 1iygA4 GLN 77 HB3 0.04 -0.06 0.04 -0.04 2.02 2.00 1iygA4 GLN 77 HG2 0.24 -0.08 0.14 -0.04 2.40 2.65 1iygA4 GLN 77 HG3 0.06 0.34 0.12 -0.04 2.39 2.87 1iygA4 GLN 77 HE21 0.09 0.42 0.16 -0.04 6.97 7.59 1iygA4 GLN 77 HE22 0.06 -0.15 -0.00 -0.04 7.69 7.56 1iygA4 ARG 78 H -0.19 0.23 -0.62 -0.55 8.46 7.32 1iygA4 ARG 78 HA -0.07 0.08 0.35 -0.75 4.34 3.95 1iygA4 ARG 78 HB2 -0.17 0.13 -0.04 -0.04 1.90 1.79 1iygA4 ARG 78 HB3 -0.14 -0.01 -0.05 -0.04 1.80 1.55 1iygA4 ARG 78 HG2 -0.09 0.03 -0.04 -0.04 1.67 1.53 1iygA4 ARG 78 HG3 -0.06 0.01 -0.01 -0.04 1.67 1.57 1iygA4 ARG 78 HD2 -0.07 0.06 -0.02 -0.04 3.22 3.15 1iygA4 ARG 78 HD3 -0.12 -0.08 0.08 -0.04 3.22 3.05 1iygA4 ASP 79 H -0.38 0.39 -0.32 -0.55 8.40 7.53 1iygA4 ASP 79 HA -0.26 0.06 0.45 -0.75 4.63 4.13 1iygA4 ASP 79 HB2 -0.38 -0.01 0.10 -0.04 2.71 2.38 1iygA4 ASP 79 HB3 -0.67 0.12 0.06 -0.04 2.70 2.17 1iygA4 TYR 80 H -0.31 0.27 -0.34 -0.55 8.29 7.37 1iygA4 TYR 80 HA -0.10 0.06 0.45 -0.75 4.56 4.22 1iygA4 TYR 80 HB2 -0.09 0.15 0.27 -0.04 3.06 3.35 1iygA4 TYR 80 HB3 -0.05 0.01 0.01 -0.04 2.98 2.91 1iygA4 TYR 80 HD2 -0.04 0.01 -0.13 -0.04 7.15 6.96 1iygA4 TYR 80 HE2 -0.27 0.08 -0.21 -0.04 6.85 6.41 1iygA4 VAL 81 H 0.05 0.59 0.11 -0.55 8.24 8.44 1iygA4 VAL 81 HA -0.42 -0.04 0.29 -0.75 4.13 3.21 1iygA4 VAL 81 HB 0.04 0.04 0.06 -0.04 2.12 2.22 1iygA4 VAL 81 HG13 0.17 -0.02 -0.13 -0.04 0.97 0.95 1iygA4 VAL 81 HG23 0.09 0.04 0.04 -0.04 0.95 1.08 1iygA4 PHE 82 H 0.08 0.35 -0.50 -0.55 8.34 7.72 1iygA4 PHE 82 HA 0.01 -0.03 0.23 -0.75 4.62 4.08 1iygA4 PHE 82 HB2 -0.14 0.18 0.10 -0.04 3.15 3.25 1iygA4 PHE 82 HB3 -0.35 0.20 -0.08 -0.04 3.06 2.79 1iygA4 PHE 82 HD2 -0.15 0.03 0.00 -0.04 7.28 7.12 1iygA4 PHE 82 HE2 0.08 -0.02 -0.10 -0.04 7.38 7.29 1iygA4 PHE 82 HZ 0.11 -0.01 -0.02 -0.04 7.32 7.35 1iygA4 TYR 83 H 0.01 0.74 -0.41 -0.55 8.29 8.08 1iygA4 TYR 83 HA -0.09 0.05 0.65 -0.75 4.56 4.43 1iygA4 TYR 83 HB2 0.05 0.19 0.23 -0.04 3.06 3.49 1iygA4 TYR 83 HB3 0.28 -0.09 -0.03 -0.04 2.98 3.10 1iygA4 TYR 83 HD2 -0.47 -0.06 -0.15 -0.04 7.15 6.43 1iygA4 TYR 83 HE2 -1.16 -0.06 -0.04 -0.04 6.85 5.54 1iygA4 LEU 84 H 0.04 0.49 0.02 -0.55 8.37 8.37 1iygA4 LEU 84 HA 0.03 -0.04 0.29 -0.75 4.35 3.87 1iygA4 LEU 84 HB2 -0.71 0.07 0.06 -0.04 1.64 1.02 1iygA4 LEU 84 HB3 -0.64 -0.02 -0.07 -0.04 1.64 0.86 1iygA4 LEU 84 HG -0.08 -0.05 -0.05 -0.04 1.64 1.42 1iygA4 LEU 84 HD13 -0.07 -0.00 -0.42 -0.04 0.93 0.40 1iygA4 LEU 84 HD23 -0.27 0.00 -0.15 -0.04 0.89 0.43 1iygA4 ALA 85 H 0.05 0.63 -0.60 -0.55 8.40 7.94 1iygA4 ALA 85 HA 0.22 -0.04 0.51 -0.75 4.34 4.28 1iygA4 ALA 85 HB3 0.17 0.03 -0.05 -0.04 1.41 1.52 1iygA4 VAL 86 H 0.11 0.31 -0.03 -0.55 8.24 8.08 1iygA4 VAL 86 HA 0.13 -0.03 0.38 -0.75 4.13 3.85 1iygA4 VAL 86 HB 0.16 0.01 0.31 -0.04 2.12 2.56 1iygA4 VAL 86 HG13 0.06 0.01 -0.18 -0.04 0.97 0.82 1iygA4 VAL 86 HG23 -0.10 -0.04 0.06 -0.04 0.95 0.84 1iygA4 GLY 87 H 0.13 0.74 -0.18 -0.55 8.43 8.58 1iygA4 GLY 87 HA2 0.02 0.20 0.47 -0.51 4.01 4.19 1iygA4 GLY 87 HA3 0.05 -0.04 0.22 -0.51 4.01 3.72 1iygA4 ASN 88 H 0.13 0.61 -0.13 -0.55 8.53 8.59 1iygA4 ASN 88 HA 0.08 -0.04 0.34 -0.75 4.76 4.38 1iygA4 ASN 88 HB2 0.20 0.13 0.32 -0.04 2.88 3.49 1iygA4 ASN 88 HB3 0.16 -0.00 0.01 -0.04 2.79 2.92 1iygA4 ASN 88 HD21 0.34 0.07 -0.33 -0.04 7.03 7.07 1iygA4 ASN 88 HD22 0.35 -0.11 -0.10 -0.04 7.74 7.84 1iygA4 TYR 89 H 0.27 1.12 -0.12 -0.55 8.29 9.01 1iygA4 TYR 89 HA 0.21 -0.12 0.12 -0.75 4.56 4.01 1iygA4 TYR 89 HB2 0.13 -0.13 -0.01 -0.04 3.06 3.00 1iygA4 TYR 89 HB3 0.09 0.26 0.14 -0.04 2.98 3.42 1iygA4 TYR 89 HD2 0.09 0.05 -0.03 -0.04 7.15 7.22 1iygA4 TYR 89 HE2 0.01 0.09 -0.06 -0.04 6.85 6.85 1iygA4 ARG 90 H 0.11 0.49 -0.26 -0.55 8.46 8.24 1iygA4 ARG 90 HA -0.39 0.04 0.39 -0.75 4.34 3.62 1iygA4 ARG 90 HB2 0.01 0.19 0.26 -0.04 1.90 2.31 1iygA4 ARG 90 HB3 -0.06 -0.08 0.02 -0.04 1.80 1.65 1iygA4 ARG 90 HG2 -0.09 -0.03 0.13 -0.04 1.67 1.64 1iygA4 ARG 90 HG3 -0.05 0.16 0.08 -0.04 1.67 1.83 1iygA4 ARG 90 HD2 -0.08 0.09 -0.03 -0.04 3.22 3.15 1iygA4 ARG 90 HD3 -0.09 -0.11 -0.01 -0.04 3.22 2.96 1iygA4 LEU 91 H -0.04 0.40 -0.52 -0.55 8.37 7.66 1iygA4 LEU 91 HA -0.08 0.08 0.63 -0.75 4.35 4.22 1iygA4 LEU 91 HB2 -0.03 0.06 0.15 -0.04 1.64 1.78 1iygA4 LEU 91 HB3 -0.05 -0.09 0.16 -0.04 1.64 1.63 1iygA4 LEU 91 HG -0.03 0.14 -0.05 -0.04 1.64 1.66 1iygA4 LEU 91 HD13 0.00 -0.05 -0.13 -0.04 0.93 0.71 1iygA4 LEU 91 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.75 1iygA4 LYS 92 H -0.17 0.75 -0.57 -0.55 8.42 7.88 1iygA4 LYS 92 HA -0.20 0.10 0.33 -0.75 4.32 3.79 1iygA4 LYS 92 HB2 -0.22 0.17 0.01 -0.04 1.87 1.80 1iygA4 LYS 92 HB3 -0.41 -0.08 0.21 -0.04 1.79 1.47 1iygA4 LYS 92 HG2 -0.12 0.13 -0.01 -0.04 1.46 1.42 1iygA4 LYS 92 HG3 -0.11 -0.02 -0.17 -0.04 1.46 1.12 1iygA4 LYS 92 HD2 -0.05 -0.06 0.02 -0.04 1.69 1.56 1iygA4 LYS 92 HD3 0.00 -0.00 0.06 -0.04 1.68 1.69 1iygA4 LYS 92 HE2 0.03 0.03 0.05 -0.04 2.99 3.05 1iygA4 LYS 92 HE3 -0.04 -0.02 0.04 -0.04 2.99 2.93 1iygA4 GLU 93 H -0.08 0.54 -0.51 -0.55 8.60 8.01 1iygA4 GLU 93 HA -0.16 0.12 0.56 -0.75 4.29 4.05 1iygA4 GLU 93 HB2 0.03 0.15 0.10 -0.04 2.09 2.32 1iygA4 GLU 93 HB3 0.03 -0.22 0.09 -0.04 1.99 1.85 1iygA4 GLU 93 HG2 -0.07 0.27 -0.13 -0.04 2.34 2.37 1iygA4 GLU 93 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 1iygA4 TYR 94 H -0.46 0.62 -0.20 -0.55 8.29 7.70 1iygA4 TYR 94 HA 0.13 0.04 0.26 -0.75 4.56 4.23 1iygA4 TYR 94 HB2 0.05 -0.06 0.08 -0.04 3.06 3.09 1iygA4 TYR 94 HB3 0.08 0.00 -0.05 -0.04 2.98 2.97 1iygA4 TYR 94 HD2 0.10 -0.09 -0.10 -0.04 7.15 7.01 1iygA4 TYR 94 HE2 -0.02 0.11 0.01 -0.04 6.85 6.91 1iygA4 GLU 95 H 0.11 0.19 -0.09 -0.55 8.60 8.27 1iygA4 GLU 95 HA 0.09 0.07 0.29 -0.75 4.29 3.98 1iygA4 GLU 95 HB2 0.02 -0.05 0.06 -0.04 2.09 2.08 1iygA4 GLU 95 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 1iygA4 GLU 95 HG2 0.06 0.00 0.08 -0.04 2.34 2.44 1iygA4 GLU 95 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 1iygA4 LYS 96 H 0.05 0.10 -0.26 -0.55 8.42 7.76 1iygA4 LYS 96 HA -0.03 0.04 0.33 -0.75 4.32 3.91 1iygA4 LYS 96 HB2 0.09 0.07 0.03 -0.04 1.87 2.03 1iygA4 LYS 96 HB3 0.06 0.02 -0.05 -0.04 1.79 1.78 1iygA4 LYS 96 HG2 0.01 -0.10 0.00 -0.04 1.46 1.33 1iygA4 LYS 96 HG3 0.02 0.04 -0.01 -0.04 1.46 1.48 1iygA4 LYS 96 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.59 1iygA4 LYS 96 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.51 1iygA4 LYS 96 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1iygA4 LYS 96 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1iygA4 ALA 97 H 0.16 0.66 -0.15 -0.55 8.40 8.53 1iygA4 ALA 97 HA 0.27 -0.04 0.31 -0.75 4.34 4.13 1iygA4 ALA 97 HB3 0.25 0.01 0.03 -0.04 1.41 1.66 1iygA4 LEU 98 H 0.15 1.12 -0.04 -0.55 8.37 9.06 1iygA4 LEU 98 HA 0.10 -0.05 0.41 -0.75 4.35 4.06 1iygA4 LEU 98 HB2 0.10 0.21 0.07 -0.04 1.64 1.98 1iygA4 LEU 98 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.62 1iygA4 LEU 98 HG 0.06 0.02 -0.03 -0.04 1.64 1.64 1iygA4 LEU 98 HD13 0.04 -0.03 0.02 -0.04 0.93 0.93 1iygA4 LEU 98 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 1iygA4 LYS 99 H 0.05 0.78 0.06 -0.55 8.42 8.76 1iygA4 LYS 99 HA 0.01 -0.07 0.34 -0.75 4.32 3.85 1iygA4 LYS 99 HB2 -0.04 0.20 0.17 -0.04 1.87 2.17 1iygA4 LYS 99 HB3 -0.18 -0.01 -0.01 -0.04 1.79 1.55 1iygA4 LYS 99 HG2 -0.07 -0.02 0.01 -0.04 1.46 1.34 1iygA4 LYS 99 HG3 -0.03 -0.05 0.09 -0.04 1.46 1.43 1iygA4 LYS 99 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 1iygA4 LYS 99 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.52 1iygA4 LYS 99 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 1iygA4 LYS 99 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1iygA4 TYR 100 H 0.16 0.48 -0.89 -0.55 8.29 7.50 1iygA4 TYR 100 HA 0.06 0.04 0.69 -0.75 4.56 4.60 1iygA4 TYR 100 HB2 0.09 0.25 0.06 -0.04 3.06 3.42 1iygA4 TYR 100 HB3 0.10 -0.06 -0.13 -0.04 2.98 2.84 1iygA4 TYR 100 HD2 0.08 0.00 -0.16 -0.04 7.15 7.03 1iygA4 TYR 100 HE2 0.06 -0.00 -0.07 -0.04 6.85 6.79 1iygA4 VAL 101 H 0.19 0.76 0.41 -0.55 8.24 9.06 1iygA4 VAL 101 HA 0.14 0.00 0.41 -0.75 4.13 3.94 1iygA4 VAL 101 HB 0.13 0.10 0.03 -0.04 2.12 2.33 1iygA4 VAL 101 HG13 0.06 -0.02 -0.16 -0.04 0.97 0.81 1iygA4 VAL 101 HG23 0.12 -0.02 -0.06 -0.04 0.95 0.95 1iygA4 ARG 102 H 0.09 1.23 0.03 -0.55 8.46 9.26 1iygA4 ARG 102 HA 0.04 0.07 0.45 -0.75 4.34 4.15 1iygA4 ARG 102 HB2 0.04 0.05 -0.03 -0.04 1.90 1.92 1iygA4 ARG 102 HB3 0.03 -0.02 -0.04 -0.04 1.80 1.73 1iygA4 ARG 102 HG2 0.06 0.08 -0.08 -0.04 1.67 1.68 1iygA4 ARG 102 HG3 0.03 -0.01 -0.13 -0.04 1.67 1.52 1iygA4 ARG 102 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 1iygA4 ARG 102 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.14 1iygA4 GLY 103 H 0.07 0.42 -0.23 -0.55 8.43 8.14 1iygA4 GLY 103 HA2 0.04 0.00 0.36 -0.51 4.01 3.90 1iygA4 GLY 103 HA3 0.07 0.14 0.32 -0.51 4.01 4.03 1iygA4 LEU 104 H 0.09 0.15 -1.04 -0.55 8.37 7.02 1iygA4 LEU 104 HA 0.04 0.09 0.73 -0.75 4.35 4.45 1iygA4 LEU 104 HB2 0.11 0.04 -0.00 -0.04 1.64 1.74 1iygA4 LEU 104 HB3 0.09 0.09 0.08 -0.04 1.64 1.86 1iygA4 LEU 104 HG 0.07 -0.09 -0.03 -0.04 1.64 1.55 1iygA4 LEU 104 HD13 -0.03 -0.00 -0.18 -0.04 0.93 0.68 1iygA4 LEU 104 HD23 -0.03 -0.00 0.12 -0.04 0.89 0.94 1iygA4 LEU 105 H 0.04 0.33 -0.13 -0.55 8.37 8.07 1iygA4 LEU 105 HA -0.01 0.26 0.33 -0.75 4.35 4.18 1iygA4 LEU 105 HB2 0.02 0.06 0.25 -0.04 1.64 1.93 1iygA4 LEU 105 HB3 0.01 -0.06 -0.05 -0.04 1.64 1.49 1iygA4 LEU 105 HG 0.02 0.01 -0.03 -0.04 1.64 1.60 1iygA4 LEU 105 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 1iygA4 LEU 105 HD23 -0.01 0.03 0.02 -0.04 0.89 0.90 1iygA4 GLN 106 H 0.02 0.60 -0.10 -0.55 8.47 8.44 1iygA4 GLN 106 HA 0.00 0.02 0.28 -0.75 4.36 3.91 1iygA4 GLN 106 HB2 0.01 -0.04 0.02 -0.04 2.15 2.10 1iygA4 GLN 106 HB3 0.01 0.08 0.06 -0.04 2.02 2.12 1iygA4 GLN 106 HG2 0.01 0.07 -0.11 -0.04 2.40 2.34 1iygA4 GLN 106 HG3 0.00 0.00 -0.35 -0.04 2.39 2.01 1iygA4 GLN 106 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1iygA4 GLN 106 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 1iygA4 THR 107 H -0.00 0.16 -0.54 -0.55 8.28 7.35 1iygA4 THR 107 HA -0.02 0.12 0.69 -0.75 4.39 4.43 1iygA4 THR 107 HB -0.01 -0.01 0.00 -0.04 4.32 4.26 1iygA4 THR 107 HG23 -0.02 0.06 -0.03 -0.04 1.22 1.18 1iygA4 GLU 108 H -0.02 0.15 -0.51 -0.55 8.60 7.68 1iygA4 GLU 108 HA -0.05 0.11 0.94 -0.75 4.29 4.53 1iygA4 GLU 108 HB2 -0.07 0.13 0.23 -0.04 2.09 2.33 1iygA4 GLU 108 HB3 -0.10 -0.19 0.15 -0.04 1.99 1.81 1iygA4 GLU 108 HG2 -0.05 -0.11 -0.51 -0.04 2.34 1.63 1iygA4 GLU 108 HG3 -0.09 -0.04 -0.01 -0.04 2.34 2.15 1iygA4 PRO 109 HA -0.02 0.08 0.59 -0.51 4.44 4.57 1iygA4 PRO 109 HB2 -0.02 -0.05 -0.04 -0.04 2.28 2.13 1iygA4 PRO 109 HB3 -0.01 0.04 0.03 -0.04 2.02 2.03 1iygA4 PRO 109 HG2 -0.02 -0.07 0.02 -0.04 2.03 1.92 1iygA4 PRO 109 HG3 -0.01 0.14 0.01 -0.04 2.03 2.13 1iygA4 PRO 109 HD2 -0.03 -0.02 0.00 -0.04 3.68 3.59 1iygA4 PRO 109 HD3 -0.02 0.15 -0.72 -0.04 3.65 3.02 1iygA4 GLN 110 H -0.04 0.16 -0.08 -0.55 8.47 7.97 1iygA4 GLN 110 HA -0.03 0.13 0.43 -0.75 4.36 4.14 1iygA4 GLN 110 HB2 -0.03 -0.02 0.05 -0.04 2.15 2.11 1iygA4 GLN 110 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 1iygA4 GLN 110 HG2 -0.04 0.06 0.06 -0.04 2.40 2.43 1iygA4 GLN 110 HG3 -0.05 -0.04 -0.10 -0.04 2.39 2.16 1iygA4 GLN 110 HE21 -0.04 0.07 0.03 -0.04 6.97 6.99 1iygA4 GLN 110 HE22 -0.04 -0.01 0.01 -0.04 7.69 7.61 1iygA4 ASN 111 H -0.06 0.13 -0.66 -0.55 8.53 7.39 1iygA4 ASN 111 HA -0.10 -0.01 0.36 -0.75 4.76 4.26 1iygA4 ASN 111 HB2 -0.14 0.03 0.08 -0.04 2.88 2.81 1iygA4 ASN 111 HB3 -0.10 0.33 0.15 -0.04 2.79 3.13 1iygA4 ASN 111 HD21 -0.31 0.12 0.00 -0.04 7.03 6.80 1iygA4 ASN 111 HD22 -0.77 0.01 -0.03 -0.04 7.74 6.91 1iygA4 ASN 112 H -0.06 0.16 0.27 -0.55 8.53 8.35 1iygA4 ASN 112 HA -0.02 0.18 0.43 -0.75 4.76 4.60 1iygA4 ASN 112 HB2 -0.02 -0.09 0.14 -0.04 2.88 2.88 1iygA4 ASN 112 HB3 -0.01 0.00 0.06 -0.04 2.79 2.81 1iygA4 ASN 112 HD21 -0.01 -0.03 0.06 -0.04 7.03 7.02 1iygA4 ASN 112 HD22 -0.01 0.06 0.08 -0.04 7.74 7.82 1iygA4 GLN 113 H -0.06 0.14 -0.00 -0.55 8.47 7.99 1iygA4 GLN 113 HA 0.08 -0.08 0.19 -0.75 4.36 3.80 1iygA4 GLN 113 HB2 -0.37 -0.01 0.01 -0.04 2.15 1.75 1iygA4 GLN 113 HB3 0.34 0.10 -0.06 -0.04 2.02 2.36 1iygA4 GLN 113 HG2 0.18 0.15 -0.10 -0.04 2.40 2.58 1iygA4 GLN 113 HG3 0.00 -0.10 0.05 -0.04 2.39 2.31 1iygA4 GLN 113 HE21 -0.11 -0.09 0.04 -0.04 6.97 6.77 1iygA4 GLN 113 HE22 -0.11 0.05 0.01 -0.04 7.69 7.59 1iygA4 ALA 114 H -0.10 0.06 -0.55 -0.55 8.40 7.26 1iygA4 ALA 114 HA 0.12 0.04 0.43 -0.75 4.34 4.17 1iygA4 ALA 114 HB3 -0.03 0.06 0.02 -0.04 1.41 1.41 1iygA4 LYS 115 H -0.02 0.52 -0.06 -0.55 8.42 8.30 1iygA4 LYS 115 HA -0.00 0.02 0.34 -0.75 4.32 3.92 1iygA4 LYS 115 HB2 -0.01 -0.00 0.33 -0.04 1.87 2.14 1iygA4 LYS 115 HB3 -0.01 -0.08 0.04 -0.04 1.79 1.70 1iygA4 LYS 115 HG2 -0.01 -0.07 0.07 -0.04 1.46 1.41 1iygA4 LYS 115 HG3 -0.02 0.31 -0.03 -0.04 1.46 1.67 1iygA4 LYS 115 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 1iygA4 LYS 115 HD3 -0.01 -0.10 -0.01 -0.04 1.68 1.53 1iygA4 LYS 115 HE2 -0.01 -0.07 0.00 -0.04 2.99 2.87 1iygA4 LYS 115 HE3 -0.01 0.24 0.03 -0.04 2.99 3.20 1iygA4 GLU 116 H 0.01 0.47 -0.08 -0.55 8.60 8.45 1iygA4 GLU 116 HA -0.01 0.03 0.35 -0.75 4.29 3.91 1iygA4 GLU 116 HB2 0.02 0.06 0.10 -0.04 2.09 2.23 1iygA4 GLU 116 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 1iygA4 GLU 116 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 1iygA4 GLU 116 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 1iygA4 LEU 117 H 0.03 0.45 -0.17 -0.55 8.37 8.14 1iygA4 LEU 117 HA -0.10 -0.06 0.33 -0.75 4.35 3.76 1iygA4 LEU 117 HB2 0.09 0.18 0.31 -0.04 1.64 2.17 1iygA4 LEU 117 HB3 0.05 -0.02 0.05 -0.04 1.64 1.68 1iygA4 LEU 117 HG 0.01 -0.03 0.04 -0.04 1.64 1.62 1iygA4 LEU 117 HD13 0.18 -0.02 -0.04 -0.04 0.93 1.01 1iygA4 LEU 117 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.57 1iygA4 GLU 118 H 0.01 0.70 -0.10 -0.55 8.60 8.67 1iygA4 GLU 118 HA 0.01 -0.09 0.30 -0.75 4.29 3.75 1iygA4 GLU 118 HB2 0.02 0.08 0.07 -0.04 2.09 2.22 1iygA4 GLU 118 HB3 0.00 0.08 0.04 -0.04 1.99 2.07 1iygA4 GLU 118 HG2 0.02 -0.08 0.06 -0.04 2.34 2.29 1iygA4 GLU 118 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.24 1iygA4 ARG 119 H -0.02 0.50 -0.28 -0.55 8.46 8.11 1iygA4 ARG 119 HA -0.02 0.02 0.58 -0.75 4.34 4.16 1iygA4 ARG 119 HB2 -0.02 0.11 0.24 -0.04 1.90 2.19 1iygA4 ARG 119 HB3 -0.02 -0.06 -0.03 -0.04 1.80 1.65 1iygA4 ARG 119 HG2 -0.01 -0.02 -0.00 -0.04 1.67 1.59 1iygA4 ARG 119 HG3 -0.01 0.06 -0.01 -0.04 1.67 1.67 1iygA4 ARG 119 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1iygA4 ARG 119 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1iygA4 LEU 120 H -0.06 0.76 0.12 -0.55 8.37 8.64 1iygA4 LEU 120 HA -0.06 -0.02 0.32 -0.75 4.35 3.84 1iygA4 LEU 120 HB2 -0.22 0.07 0.10 -0.04 1.64 1.55 1iygA4 LEU 120 HB3 -0.31 0.03 -0.04 -0.04 1.64 1.28 1iygA4 LEU 120 HG -0.10 -0.10 -0.22 -0.04 1.64 1.18 1iygA4 LEU 120 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.78 1iygA4 LEU 120 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.73 1iygA4 ILE 121 H -0.11 0.69 -0.33 -0.55 8.25 7.95 1iygA4 ILE 121 HA -0.09 0.05 0.51 -0.75 4.18 3.90 1iygA4 ILE 121 HB -0.03 0.12 0.02 -0.04 1.89 1.96 1iygA4 ILE 121 HG12 0.31 -0.05 -0.08 -0.04 1.49 1.63 1iygA4 ILE 121 HG13 -0.21 -0.03 -0.10 -0.04 1.21 0.83 1iygA4 ILE 121 HG23 -0.13 -0.02 -0.09 -0.04 0.93 0.65 1iygA4 ILE 121 HD13 0.01 -0.01 -0.23 -0.04 0.88 0.61 1iygA4 ASP 122 H -0.06 0.43 -0.02 -0.55 8.40 8.20 1iygA4 ASP 122 HA -0.07 -0.07 0.36 -0.75 4.63 4.10 1iygA4 ASP 122 HB2 -0.03 0.28 0.36 -0.04 2.71 3.28 1iygA4 ASP 122 HB3 -0.03 0.01 0.11 -0.04 2.70 2.74 1iygA4 LYS 123 H -0.07 0.53 -0.65 -0.55 8.42 7.68 1iygA4 LYS 123 HA -0.03 0.08 0.65 -0.75 4.32 4.26 1iygA4 LYS 123 HB2 -0.03 0.10 0.02 -0.04 1.87 1.93 1iygA4 LYS 123 HB3 -0.01 -0.02 -0.06 -0.04 1.79 1.66 1iygA4 LYS 123 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1iygA4 LYS 123 HG3 -0.02 -0.03 -0.16 -0.04 1.46 1.20 1iygA4 LYS 123 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.49 1iygA4 LYS 123 HD3 -0.02 -0.01 -0.17 -0.04 1.68 1.44 1iygA4 LYS 123 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1iygA4 LYS 123 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1iygA4 ALA 124 H -0.09 0.47 0.14 -0.55 8.40 8.38 1iygA4 ALA 124 HA -0.01 0.03 0.38 -0.75 4.34 3.99 1iygA4 ALA 124 HB3 -0.06 0.01 0.14 -0.04 1.41 1.46 1iygA4 MET 125 H -0.31 0.73 -0.35 -0.55 8.47 8.00 1iygA4 MET 125 HA -0.10 -0.04 0.35 -0.75 4.52 3.98 1iygA4 MET 125 HB2 -0.08 0.20 0.03 -0.04 2.15 2.25 1iygA4 MET 125 HB3 0.01 -0.08 -0.04 -0.04 2.03 1.88 1iygA4 MET 125 HG2 -0.63 -0.01 -0.06 -0.04 2.63 1.89 1iygA4 MET 125 HG3 -0.13 -0.05 -0.18 -0.04 2.56 2.17 1iygA4 MET 125 HE3 0.11 -0.04 -0.14 -0.04 2.10 2.00 1iygA4 LYS 126 H -0.03 0.30 -0.30 -0.55 8.42 7.84 1iygA4 LYS 126 HA 0.03 0.12 0.85 -0.75 4.32 4.56 1iygA4 LYS 126 HB2 0.01 -0.04 0.24 -0.04 1.87 2.04 1iygA4 LYS 126 HB3 0.02 -0.05 0.07 -0.04 1.79 1.78 1iygA4 LYS 126 HG2 -0.00 -0.08 0.09 -0.04 1.46 1.42 1iygA4 LYS 126 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 1iygA4 LYS 126 HD2 -0.02 0.22 0.29 -0.04 1.69 2.14 1iygA4 LYS 126 HD3 -0.01 0.31 0.06 -0.04 1.68 2.00 1iygA4 LYS 126 HE2 0.00 -0.04 0.15 -0.04 2.99 3.05 1iygA4 LYS 126 HE3 -0.00 -0.07 0.08 -0.04 2.99 2.95 1iygA4 LYS 127 H 0.04 0.39 -0.51 -0.55 8.42 7.79 1iygA4 LYS 127 HA 0.02 0.11 0.81 -0.75 4.32 4.50 1iygA4 LYS 127 HB2 0.01 0.07 0.06 -0.04 1.87 1.97 1iygA4 LYS 127 HB3 0.03 -0.10 0.18 -0.04 1.79 1.85 1iygA4 LYS 127 HG2 0.01 -0.10 0.03 -0.04 1.46 1.37 1iygA4 LYS 127 HG3 0.00 0.20 -0.11 -0.04 1.46 1.52 1iygA4 LYS 127 HD2 -0.00 -0.06 -0.53 -0.04 1.69 1.06 1iygA4 LYS 127 HD3 0.02 -0.06 -0.17 -0.04 1.68 1.44 1iygA4 LYS 127 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.89 1iygA4 LYS 127 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1iygA4 SER 128 H 0.02 0.16 -0.01 -0.55 8.46 8.08 1iygA4 SER 128 HA 0.03 0.22 1.00 -0.75 4.49 4.98 1iygA4 SER 128 HB2 0.03 -0.02 0.02 -0.04 3.95 3.93 1iygA4 SER 128 HB3 0.02 0.04 -0.09 -0.04 3.93 3.85 1iygA4 GLY 129 H 0.01 0.10 0.07 -0.55 8.43 8.07 1iygA4 GLY 129 HA2 0.01 0.12 0.57 -0.51 4.01 4.19 1iygA4 GLY 129 HA3 0.00 0.03 0.42 -0.51 4.01 3.95 1iygA4 PRO 130 HA 0.00 0.04 0.56 -0.51 4.44 4.54 1iygA4 PRO 130 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 1iygA4 PRO 130 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1iygA4 PRO 130 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 1iygA4 PRO 130 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1iygA4 PRO 130 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 1iygA4 PRO 130 HD3 0.00 0.11 0.22 -0.04 3.65 3.94 1iygA4 SER 131 H 0.00 0.05 0.09 -0.55 8.46 8.06 1iygA4 SER 131 HA 0.00 0.05 0.42 -0.75 4.49 4.21 1iygA4 SER 131 HB2 0.01 0.01 -0.47 -0.04 3.95 3.45 1iygA4 SER 131 HB3 0.01 0.03 -0.15 -0.04 3.93 3.78 1iygA4 SER 132 H 0.01 0.13 0.08 -0.55 8.46 8.13 1iygA4 SER 132 HA 0.00 -0.00 0.42 -0.75 4.49 4.15 1iygA4 SER 132 HB2 0.00 -0.03 -0.40 -0.04 3.95 3.48 1iygA4 SER 132 HB3 0.00 0.05 0.07 -0.04 3.93 4.01 1iygA4 GLY 133 H 0.01 0.12 0.05 -0.55 8.43 8.06 1iygA4 GLY 133 HA2 0.00 0.05 0.15 -0.51 4.01 3.71 1iygA4 GLY 133 HA3 0.01 0.28 0.62 -0.51 4.01 4.41