============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 15 1.000 7.740 9.218 -7.508 -99.200 -91.000 HIS 16 0.900 4.749 7.623 -11.595 -99.200 -91.000 TYR 18 0.840 0.796 14.737 -3.939 -99.200 -91.000 HIS 26 0.900 8.871 9.464 -15.305 -99.200 -91.000 HIS 43 0.900 -4.803 10.434 9.062 -99.200 -91.000 PHE 44 1.000 0.929 6.044 8.987 -99.200 -91.000 PHE 71 1.000 8.329 4.050 -7.492 -99.200 -91.000 PHE 74 1.000 6.792 7.721 -2.558 -99.200 -91.000 PHE 77 1.000 9.058 10.065 3.311 -99.200 -91.000 HIS 86 0.900 6.886 -3.313 12.102 -99.200 -91.000 PHE 88 1.000 0.844 1.459 17.109 -99.200 -91.000 PHE 89 1.000 2.232 -3.370 14.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iqqA1 MET 0 HA 0.01 -0.00 0.19 -0.75 4.52 3.97 3iqqA1 MET 0 HB2 0.01 0.02 0.05 -0.04 2.15 2.19 3iqqA1 MET 0 HB3 0.01 -0.04 0.05 -0.04 2.03 2.00 3iqqA1 MET 0 HG2 0.01 -0.00 -0.07 -0.04 2.63 2.52 3iqqA1 MET 0 HG3 0.01 0.02 -0.01 -0.04 2.56 2.54 3iqqA1 MET 0 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 3iqqA1 SER 1 H 0.01 0.08 0.12 -0.55 8.46 8.12 3iqqA1 SER 1 HA 0.01 0.20 0.75 -0.75 4.49 4.69 3iqqA1 SER 1 HB2 0.00 0.03 0.19 -0.04 3.95 4.14 3iqqA1 SER 1 HB3 0.01 0.10 0.16 -0.04 3.93 4.15 3iqqA1 GLU 2 H 0.01 0.19 0.18 -0.55 8.60 8.43 3iqqA1 GLU 2 HA 0.01 0.16 0.32 -0.75 4.29 4.03 3iqqA1 GLU 2 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 3iqqA1 GLU 2 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 3iqqA1 GLU 2 HG2 0.01 -0.02 0.07 -0.04 2.34 2.35 3iqqA1 GLU 2 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 3iqqA1 LEU 3 H 0.01 0.07 -0.08 -0.55 8.37 7.81 3iqqA1 LEU 3 HA 0.01 0.16 0.58 -0.75 4.35 4.34 3iqqA1 LEU 3 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 3iqqA1 LEU 3 HB3 0.01 -0.00 0.01 -0.04 1.64 1.62 3iqqA1 LEU 3 HG -0.00 0.05 0.03 -0.04 1.64 1.67 3iqqA1 LEU 3 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 3iqqA1 LEU 3 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 3iqqA1 GLU 4 H 0.01 0.05 -0.30 -0.55 8.60 7.81 3iqqA1 GLU 4 HA 0.03 0.05 0.48 -0.75 4.29 4.09 3iqqA1 GLU 4 HB2 0.02 0.11 0.14 -0.04 2.09 2.32 3iqqA1 GLU 4 HB3 0.02 0.08 0.04 -0.04 1.99 2.10 3iqqA1 GLU 4 HG2 0.02 0.04 0.03 -0.04 2.34 2.38 3iqqA1 GLU 4 HG3 0.01 -0.12 0.02 -0.04 2.34 2.21 3iqqA1 LYS 5 H 0.02 0.55 -0.14 -0.55 8.42 8.30 3iqqA1 LYS 5 HA 0.04 0.03 0.50 -0.75 4.32 4.13 3iqqA1 LYS 5 HB2 0.02 0.08 0.10 -0.04 1.87 2.03 3iqqA1 LYS 5 HB3 0.03 -0.02 -0.04 -0.04 1.79 1.72 3iqqA1 LYS 5 HG2 0.02 -0.03 -0.00 -0.04 1.46 1.41 3iqqA1 LYS 5 HG3 0.02 0.23 -0.11 -0.04 1.46 1.56 3iqqA1 LYS 5 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 3iqqA1 LYS 5 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 3iqqA1 LYS 5 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 3iqqA1 LYS 5 HE3 0.01 0.04 -0.24 -0.04 2.99 2.76 3iqqA1 ALA 6 H 0.03 0.36 -0.37 -0.55 8.40 7.87 3iqqA1 ALA 6 HA 0.05 0.03 0.51 -0.75 4.34 4.17 3iqqA1 ALA 6 HB3 0.02 0.04 0.14 -0.04 1.41 1.58 3iqqA1 VAL 7 H 0.04 0.51 -0.10 -0.55 8.24 8.14 3iqqA1 VAL 7 HA 0.08 -0.00 0.43 -0.75 4.13 3.89 3iqqA1 VAL 7 HB 0.05 0.12 0.20 -0.04 2.12 2.45 3iqqA1 VAL 7 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 3iqqA1 VAL 7 HG23 0.04 0.02 0.04 -0.04 0.95 1.00 3iqqA1 VAL 8 H 0.06 0.54 -0.12 -0.55 8.24 8.17 3iqqA1 VAL 8 HA 0.08 0.01 0.45 -0.75 4.13 3.93 3iqqA1 VAL 8 HB 0.06 -0.05 0.07 -0.04 2.12 2.16 3iqqA1 VAL 8 HG13 0.04 0.09 0.03 -0.04 0.97 1.09 3iqqA1 VAL 8 HG23 0.05 0.04 0.01 -0.04 0.95 1.00 3iqqA1 ALA 9 H 0.08 0.56 -0.16 -0.55 8.40 8.33 3iqqA1 ALA 9 HA 0.11 -0.02 0.39 -0.75 4.34 4.07 3iqqA1 ALA 9 HB3 0.09 0.04 0.12 -0.04 1.41 1.63 3iqqA1 LEU 10 H 0.15 0.55 -0.18 -0.55 8.37 8.34 3iqqA1 LEU 10 HA 0.31 0.00 0.36 -0.75 4.35 4.27 3iqqA1 LEU 10 HB2 0.20 0.13 0.18 -0.04 1.64 2.11 3iqqA1 LEU 10 HB3 0.28 -0.07 0.01 -0.04 1.64 1.82 3iqqA1 LEU 10 HG 0.09 0.21 0.07 -0.04 1.64 1.97 3iqqA1 LEU 10 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 3iqqA1 LEU 10 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3iqqA1 ILE 11 H 0.23 0.44 -0.11 -0.55 8.25 8.27 3iqqA1 ILE 11 HA 0.31 -0.03 0.46 -0.75 4.18 4.17 3iqqA1 ILE 11 HB 0.14 0.15 0.19 -0.04 1.89 2.32 3iqqA1 ILE 11 HG12 0.05 -0.08 0.05 -0.04 1.49 1.46 3iqqA1 ILE 11 HG13 0.19 0.18 0.14 -0.04 1.21 1.68 3iqqA1 ILE 11 HG23 0.13 -0.02 -0.08 -0.04 0.93 0.92 3iqqA1 ILE 11 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.86 3iqqA1 ASP 12 H 0.17 0.72 -0.03 -0.55 8.40 8.72 3iqqA1 ASP 12 HA 0.15 -0.02 0.30 -0.75 4.63 4.30 3iqqA1 ASP 12 HB2 0.10 0.08 0.08 -0.04 2.71 2.94 3iqqA1 ASP 12 HB3 0.13 0.05 0.13 -0.04 2.70 2.97 3iqqA1 VAL 13 H 0.20 0.70 -0.08 -0.55 8.24 8.51 3iqqA1 VAL 13 HA 0.20 0.03 0.45 -0.75 4.13 4.05 3iqqA1 VAL 13 HB 0.24 0.09 0.12 -0.04 2.12 2.53 3iqqA1 VAL 13 HG13 0.21 -0.01 -0.06 -0.04 0.97 1.07 3iqqA1 VAL 13 HG23 0.17 0.01 0.03 -0.04 0.95 1.11 3iqqA1 PHE 14 H 0.22 0.54 -0.06 -0.55 8.34 8.49 3iqqA1 PHE 14 HA -0.40 -0.03 0.38 -0.75 4.62 3.83 3iqqA1 PHE 14 HB2 -0.63 0.02 0.13 -0.04 3.15 2.63 3iqqA1 PHE 14 HB3 -0.08 0.14 0.16 -0.04 3.06 3.23 3iqqA1 PHE 14 HD2 -1.00 0.04 -0.08 -0.04 7.28 6.20 3iqqA1 PHE 14 HE2 -0.07 0.05 -0.11 -0.04 7.38 7.21 3iqqA1 PHE 14 HZ 0.07 0.04 -0.09 -0.04 7.32 7.30 3iqqA1 HIS 15 H 0.18 0.53 -0.20 -0.55 8.41 8.37 3iqqA1 HIS 15 HA -0.17 0.03 0.54 -0.75 4.63 4.28 3iqqA1 HIS 15 HB2 0.06 0.13 0.11 -0.04 3.26 3.52 3iqqA1 HIS 15 HB3 0.00 -0.02 0.02 -0.04 3.20 3.16 3iqqA1 HIS 15 HD2 0.11 0.15 0.04 -0.04 6.97 7.23 3iqqA1 HIS 15 HE1 -0.16 -0.06 0.01 -0.04 7.75 7.50 3iqqA1 GLN 16 H 0.08 0.53 -0.06 -0.55 8.47 8.48 3iqqA1 GLN 16 HA -0.08 0.00 0.47 -0.75 4.36 4.00 3iqqA1 GLN 16 HB2 0.09 0.17 0.24 -0.04 2.15 2.61 3iqqA1 GLN 16 HB3 -0.27 -0.06 -0.03 -0.04 2.02 1.62 3iqqA1 GLN 16 HG2 -0.04 -0.06 0.05 -0.04 2.40 2.30 3iqqA1 GLN 16 HG3 0.04 0.12 0.11 -0.04 2.39 2.61 3iqqA1 GLN 16 HE21 0.08 -0.04 -0.07 -0.04 6.97 6.90 3iqqA1 GLN 16 HE22 0.05 -0.02 -0.06 -0.04 7.69 7.62 3iqqA1 TYR 17 H 0.08 0.43 -0.24 -0.55 8.29 8.01 3iqqA1 TYR 17 HA -0.08 0.09 0.67 -0.75 4.56 4.48 3iqqA1 TYR 17 HB2 -0.17 0.08 0.08 -0.04 3.06 3.00 3iqqA1 TYR 17 HB3 -0.11 -0.07 -0.00 -0.04 2.98 2.76 3iqqA1 TYR 17 HD2 -0.02 0.15 0.05 -0.04 7.15 7.28 3iqqA1 TYR 17 HE2 0.02 -0.02 -0.14 -0.04 6.85 6.67 3iqqA1 SER 18 H -0.34 0.64 0.07 -0.55 8.46 8.27 3iqqA1 SER 18 HA -0.25 -0.08 0.20 -0.75 4.49 3.61 3iqqA1 SER 18 HB2 -0.41 -0.13 -0.51 -0.04 3.95 2.87 3iqqA1 SER 18 HB3 -1.35 -0.07 -0.17 -0.04 3.93 2.30 3iqqA1 GLY 19 H -0.13 0.46 -0.23 -0.55 8.43 7.98 3iqqA1 GLY 19 HA2 -0.10 -0.02 0.37 -0.51 4.01 3.76 3iqqA1 GLY 19 HA3 -0.07 0.02 0.31 -0.51 4.01 3.75 3iqqA1 ARG 20 H -0.10 0.35 -0.59 -0.55 8.46 7.57 3iqqA1 ARG 20 HA -0.08 0.02 0.34 -0.75 4.34 3.88 3iqqA1 ARG 20 HB2 -0.05 0.02 0.13 -0.04 1.90 1.95 3iqqA1 ARG 20 HB3 -0.05 -0.12 -0.00 -0.04 1.80 1.59 3iqqA1 ARG 20 HG2 -0.13 -0.06 0.06 -0.04 1.67 1.51 3iqqA1 ARG 20 HG3 -0.16 0.24 0.15 -0.04 1.67 1.85 3iqqA1 ARG 20 HD2 -0.05 0.00 0.12 -0.04 3.22 3.25 3iqqA1 ARG 20 HD3 -0.05 -0.11 0.02 -0.04 3.22 3.04 3iqqA1 GLU 21 H -0.05 0.39 -0.10 -0.55 8.60 8.29 3iqqA1 GLU 21 HA -0.03 0.16 0.79 -0.75 4.29 4.45 3iqqA1 GLU 21 HB2 -0.02 -0.09 -0.07 -0.04 2.09 1.87 3iqqA1 GLU 21 HB3 -0.02 -0.08 0.02 -0.04 1.99 1.87 3iqqA1 GLU 21 HG2 -0.02 0.07 -0.04 -0.04 2.34 2.30 3iqqA1 GLU 21 HG3 -0.03 0.00 -0.55 -0.04 2.34 1.73 3iqqA1 GLY 22 H -0.02 0.08 0.10 -0.55 8.43 8.04 3iqqA1 GLY 22 HA2 -0.01 0.00 0.31 -0.51 4.01 3.80 3iqqA1 GLY 22 HA3 -0.01 -0.05 0.35 -0.51 4.01 3.79 3iqqA1 ASP 23 H -0.00 0.02 0.16 -0.55 8.40 8.03 3iqqA1 ASP 23 HA -0.01 -0.01 0.48 -0.75 4.63 4.33 3iqqA1 ASP 23 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 3iqqA1 ASP 23 HB3 0.03 0.03 0.14 -0.04 2.70 2.85 3iqqA1 LYS 24 H -0.11 0.07 0.20 -0.55 8.42 8.03 3iqqA1 LYS 24 HA -0.11 0.40 0.31 -0.75 4.32 4.17 3iqqA1 LYS 24 HB2 -0.31 -0.10 0.08 -0.04 1.87 1.50 3iqqA1 LYS 24 HB3 -0.22 -0.02 0.08 -0.04 1.79 1.58 3iqqA1 LYS 24 HG2 -0.09 0.19 -0.00 -0.04 1.46 1.51 3iqqA1 LYS 24 HG3 -0.09 0.02 0.03 -0.04 1.46 1.38 3iqqA1 LYS 24 HD2 -0.11 -0.09 0.02 -0.04 1.69 1.48 3iqqA1 LYS 24 HD3 -0.10 -0.01 0.03 -0.04 1.68 1.56 3iqqA1 LYS 24 HE2 -0.05 -0.04 -0.01 -0.04 2.99 2.84 3iqqA1 LYS 24 HE3 -0.05 -0.06 0.01 -0.04 2.99 2.84 3iqqA1 HIS 25 H -0.00 -0.06 -0.39 -0.55 8.41 7.41 3iqqA1 HIS 25 HA 0.19 0.25 0.82 -0.75 4.63 5.13 3iqqA1 HIS 25 HB2 0.10 -0.03 0.00 -0.04 3.26 3.29 3iqqA1 HIS 25 HB3 0.18 -0.07 0.13 -0.04 3.20 3.40 3iqqA1 HIS 25 HD2 0.06 -0.01 -0.03 -0.04 6.97 6.94 3iqqA1 HIS 25 HE1 0.01 0.03 -0.05 -0.04 7.75 7.69 3iqqA1 LYS 26 H 0.04 0.51 -0.24 -0.55 8.42 8.17 3iqqA1 LYS 26 HA 0.28 0.15 0.76 -0.75 4.32 4.76 3iqqA1 LYS 26 HB2 0.07 0.02 -0.14 -0.04 1.87 1.78 3iqqA1 LYS 26 HB3 0.11 -0.08 -0.27 -0.04 1.79 1.51 3iqqA1 LYS 26 HG2 0.18 0.02 -0.25 -0.04 1.46 1.36 3iqqA1 LYS 26 HG3 0.14 -0.11 -0.38 -0.04 1.46 1.08 3iqqA1 LYS 26 HD2 0.07 0.03 -0.12 -0.04 1.69 1.63 3iqqA1 LYS 26 HD3 0.08 -0.05 -0.19 -0.04 1.68 1.48 3iqqA1 LYS 26 HE2 0.09 -0.05 -0.07 -0.04 2.99 2.92 3iqqA1 LYS 26 HE3 0.10 -0.00 -0.09 -0.04 2.99 2.96 3iqqA1 LEU 27 H 0.10 0.74 0.23 -0.55 8.37 8.89 3iqqA1 LEU 27 HA -0.08 0.20 0.78 -0.75 4.35 4.50 3iqqA1 LEU 27 HB2 0.06 -0.09 0.21 -0.04 1.64 1.79 3iqqA1 LEU 27 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.51 3iqqA1 LEU 27 HG -0.31 0.02 -0.04 -0.04 1.64 1.26 3iqqA1 LEU 27 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.98 3iqqA1 LEU 27 HD23 -0.22 0.04 -0.25 -0.04 0.89 0.42 3iqqA1 LYS 28 H -0.02 0.24 0.15 -0.55 8.42 8.24 3iqqA1 LYS 28 HA 0.01 0.23 0.79 -0.75 4.32 4.59 3iqqA1 LYS 28 HB2 0.00 -0.07 0.17 -0.04 1.87 1.93 3iqqA1 LYS 28 HB3 0.00 0.11 0.07 -0.04 1.79 1.93 3iqqA1 LYS 28 HG2 -0.01 0.23 0.06 -0.04 1.46 1.70 3iqqA1 LYS 28 HG3 -0.00 -0.33 -0.07 -0.04 1.46 1.01 3iqqA1 LYS 28 HD2 -0.01 0.08 -0.06 -0.04 1.69 1.66 3iqqA1 LYS 28 HD3 -0.00 -0.09 -0.02 -0.04 1.68 1.53 3iqqA1 LYS 28 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 3iqqA1 LYS 28 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 3iqqA1 LYS 29 H 0.00 0.24 0.16 -0.55 8.42 8.27 3iqqA1 LYS 29 HA -0.01 0.10 0.24 -0.75 4.32 3.89 3iqqA1 LYS 29 HB2 -0.00 -0.02 0.14 -0.04 1.87 1.95 3iqqA1 LYS 29 HB3 -0.00 0.01 -0.02 -0.04 1.79 1.73 3iqqA1 LYS 29 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 3iqqA1 LYS 29 HG3 -0.00 0.07 0.13 -0.04 1.46 1.61 3iqqA1 LYS 29 HD2 -0.01 -0.04 -0.12 -0.04 1.69 1.47 3iqqA1 LYS 29 HD3 -0.01 0.06 -0.00 -0.04 1.68 1.69 3iqqA1 LYS 29 HE2 -0.00 0.04 0.04 -0.04 2.99 3.02 3iqqA1 LYS 29 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 3iqqA1 SER 30 H 0.01 0.11 -0.11 -0.55 8.46 7.92 3iqqA1 SER 30 HA 0.01 0.08 0.41 -0.75 4.49 4.24 3iqqA1 SER 30 HB2 0.02 0.08 -0.00 -0.04 3.95 4.01 3iqqA1 SER 30 HB3 0.01 0.02 0.07 -0.04 3.93 3.98 3iqqA1 GLU 31 H 0.02 0.08 -0.26 -0.55 8.60 7.88 3iqqA1 GLU 31 HA 0.11 0.12 0.56 -0.75 4.29 4.34 3iqqA1 GLU 31 HB2 -0.00 -0.08 0.14 -0.04 2.09 2.11 3iqqA1 GLU 31 HB3 0.04 0.11 -0.06 -0.04 1.99 2.04 3iqqA1 GLU 31 HG2 0.01 0.09 0.10 -0.04 2.34 2.49 3iqqA1 GLU 31 HG3 0.00 -0.20 0.04 -0.04 2.34 2.14 3iqqA1 LEU 32 H 0.01 0.53 -0.12 -0.55 8.37 8.23 3iqqA1 LEU 32 HA -0.00 0.05 0.43 -0.75 4.35 4.07 3iqqA1 LEU 32 HB2 -0.01 0.09 -0.03 -0.04 1.64 1.65 3iqqA1 LEU 32 HB3 -0.02 0.06 0.02 -0.04 1.64 1.66 3iqqA1 LEU 32 HG 0.00 -0.01 -0.05 -0.04 1.64 1.54 3iqqA1 LEU 32 HD13 -0.11 0.00 -0.14 -0.04 0.93 0.64 3iqqA1 LEU 32 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.75 3iqqA1 LYS 33 H 0.00 0.65 -0.07 -0.55 8.42 8.44 3iqqA1 LYS 33 HA 0.00 -0.00 0.35 -0.75 4.32 3.92 3iqqA1 LYS 33 HB2 0.00 -0.04 0.11 -0.04 1.87 1.90 3iqqA1 LYS 33 HB3 0.01 0.09 0.17 -0.04 1.79 2.02 3iqqA1 LYS 33 HG2 0.02 0.04 -0.19 -0.04 1.46 1.28 3iqqA1 LYS 33 HG3 0.01 -0.06 0.04 -0.04 1.46 1.41 3iqqA1 LYS 33 HD2 0.01 -0.08 -0.07 -0.04 1.69 1.50 3iqqA1 LYS 33 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 3iqqA1 LYS 33 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 3iqqA1 LYS 33 HE3 0.02 0.09 -0.04 -0.04 2.99 3.01 3iqqA1 GLU 34 H 0.04 0.42 -0.26 -0.55 8.60 8.25 3iqqA1 GLU 34 HA 0.05 0.02 0.38 -0.75 4.29 3.98 3iqqA1 GLU 34 HB2 0.28 0.10 0.06 -0.04 2.09 2.49 3iqqA1 GLU 34 HB3 0.24 -0.02 0.02 -0.04 1.99 2.19 3iqqA1 GLU 34 HG2 0.07 0.42 0.18 -0.04 2.34 2.97 3iqqA1 GLU 34 HG3 0.10 -0.02 0.02 -0.04 2.34 2.39 3iqqA1 LEU 35 H -0.19 0.46 -0.23 -0.55 8.37 7.87 3iqqA1 LEU 35 HA -1.29 0.05 0.48 -0.75 4.35 2.84 3iqqA1 LEU 35 HB2 -0.49 0.13 0.14 -0.04 1.64 1.38 3iqqA1 LEU 35 HB3 -0.11 0.07 0.15 -0.04 1.64 1.70 3iqqA1 LEU 35 HG -0.44 -0.02 -0.02 -0.04 1.64 1.12 3iqqA1 LEU 35 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 3iqqA1 LEU 35 HD23 0.24 -0.02 -0.28 -0.04 0.89 0.79 3iqqA1 ILE 36 H -0.02 0.58 -0.11 -0.55 8.25 8.15 3iqqA1 ILE 36 HA 0.11 0.01 0.35 -0.75 4.18 3.89 3iqqA1 ILE 36 HB 0.05 0.11 0.15 -0.04 1.89 2.15 3iqqA1 ILE 36 HG12 0.36 -0.01 -0.03 -0.04 1.49 1.77 3iqqA1 ILE 36 HG13 0.17 0.03 0.03 -0.04 1.21 1.41 3iqqA1 ILE 36 HG23 0.10 -0.01 -0.20 -0.04 0.93 0.78 3iqqA1 ILE 36 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 3iqqA1 ASN 37 H 0.00 0.59 -0.07 -0.55 8.53 8.51 3iqqA1 ASN 37 HA 0.02 0.01 0.26 -0.75 4.76 4.29 3iqqA1 ASN 37 HB2 0.02 0.06 0.14 -0.04 2.88 3.06 3iqqA1 ASN 37 HB3 0.02 -0.01 0.01 -0.04 2.79 2.76 3iqqA1 ASN 37 HD21 0.01 0.26 0.14 -0.04 7.03 7.40 3iqqA1 ASN 37 HD22 0.02 -0.01 0.01 -0.04 7.74 7.71 3iqqA1 ASN 38 H -0.01 0.48 -0.30 -0.55 8.53 8.15 3iqqA1 ASN 38 HA 0.05 0.09 0.62 -0.75 4.76 4.76 3iqqA1 ASN 38 HB2 0.10 0.15 0.15 -0.04 2.88 3.25 3iqqA1 ASN 38 HB3 0.15 -0.07 0.03 -0.04 2.79 2.85 3iqqA1 ASN 38 HD21 0.16 -0.08 -0.01 -0.04 7.03 7.06 3iqqA1 ASN 38 HD22 0.38 0.00 -0.04 -0.04 7.74 8.04 3iqqA1 GLU 39 H 0.00 0.44 -0.08 -0.55 8.60 8.42 3iqqA1 GLU 39 HA 0.09 0.18 0.87 -0.75 4.29 4.67 3iqqA1 GLU 39 HB2 0.02 0.08 0.00 -0.04 2.09 2.15 3iqqA1 GLU 39 HB3 0.10 -0.07 0.09 -0.04 1.99 2.07 3iqqA1 GLU 39 HG2 -0.08 0.03 0.03 -0.04 2.34 2.28 3iqqA1 GLU 39 HG3 0.01 -0.06 0.00 -0.04 2.34 2.25 3iqqA1 LEU 40 H 0.06 0.45 0.02 -0.55 8.37 8.35 3iqqA1 LEU 40 HA 0.17 0.15 0.81 -0.75 4.35 4.73 3iqqA1 LEU 40 HB2 0.12 0.09 0.14 -0.04 1.64 1.95 3iqqA1 LEU 40 HB3 0.15 -0.09 0.17 -0.04 1.64 1.84 3iqqA1 LEU 40 HG 0.11 0.01 -0.33 -0.04 1.64 1.39 3iqqA1 LEU 40 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.81 3iqqA1 LEU 40 HD23 0.14 0.03 0.01 -0.04 0.89 1.02 3iqqA1 SER 41 H 0.01 0.19 -0.20 -0.55 8.46 7.91 3iqqA1 SER 41 HA -0.05 0.21 0.30 -0.75 4.49 4.19 3iqqA1 SER 41 HB2 -0.17 -0.04 0.10 -0.04 3.95 3.80 3iqqA1 SER 41 HB3 -0.07 0.22 0.06 -0.04 3.93 4.10 3iqqA1 HIS 42 H -0.06 0.05 -0.31 -0.55 8.41 7.54 3iqqA1 HIS 42 HA -0.13 0.18 0.78 -0.75 4.63 4.70 3iqqA1 HIS 42 HB2 -0.53 0.00 -0.02 -0.04 3.26 2.67 3iqqA1 HIS 42 HB3 -0.34 0.02 0.07 -0.04 3.20 2.91 3iqqA1 HIS 42 HD2 -0.09 0.01 -0.01 -0.04 6.97 6.84 3iqqA1 HIS 42 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.66 3iqqA1 PHE 43 H 0.03 0.31 -0.19 -0.55 8.34 7.94 3iqqA1 PHE 43 HA 0.07 0.22 0.89 -0.75 4.62 5.04 3iqqA1 PHE 43 HB2 0.01 0.01 0.03 -0.04 3.15 3.16 3iqqA1 PHE 43 HB3 0.01 0.00 0.01 -0.04 3.06 3.04 3iqqA1 PHE 43 HD2 0.05 0.03 -0.02 -0.04 7.28 7.30 3iqqA1 PHE 43 HE2 0.06 0.01 -0.04 -0.04 7.38 7.36 3iqqA1 PHE 43 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 3iqqA1 LEU 44 H 0.10 0.44 0.10 -0.55 8.37 8.46 3iqqA1 LEU 44 HA 0.10 0.13 0.83 -0.75 4.35 4.65 3iqqA1 LEU 44 HB2 0.11 0.04 -0.07 -0.04 1.64 1.69 3iqqA1 LEU 44 HB3 0.11 -0.00 -0.07 -0.04 1.64 1.63 3iqqA1 LEU 44 HG 0.14 -0.06 -0.36 -0.04 1.64 1.32 3iqqA1 LEU 44 HD13 0.21 -0.02 -0.07 -0.04 0.93 1.01 3iqqA1 LEU 44 HD23 0.10 0.05 -0.02 -0.04 0.89 0.98 3iqqA1 GLU 45 H 0.05 0.09 0.07 -0.55 8.60 8.27 3iqqA1 GLU 45 HA 0.01 0.09 0.47 -0.75 4.29 4.11 3iqqA1 GLU 45 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 3iqqA1 GLU 45 HB3 0.02 -0.02 -0.00 -0.04 1.99 1.95 3iqqA1 GLU 45 HG2 0.01 0.03 0.04 -0.04 2.34 2.37 3iqqA1 GLU 45 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 3iqqA1 GLU 46 H -0.00 0.14 0.16 -0.55 8.60 8.34 3iqqA1 GLU 46 HA 0.01 0.03 0.37 -0.75 4.29 3.95 3iqqA1 GLU 46 HB2 -0.01 0.08 0.14 -0.04 2.09 2.25 3iqqA1 GLU 46 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.92 3iqqA1 GLU 46 HG2 0.01 0.05 -0.34 -0.04 2.34 2.01 3iqqA1 GLU 46 HG3 0.00 0.02 0.03 -0.04 2.34 2.36 3iqqA1 ILE 47 H 0.02 0.14 0.12 -0.55 8.25 7.98 3iqqA1 ILE 47 HA 0.01 0.08 0.65 -0.75 4.18 4.16 3iqqA1 ILE 47 HB 0.01 0.03 0.18 -0.04 1.89 2.07 3iqqA1 ILE 47 HG12 0.02 -0.03 -0.06 -0.04 1.49 1.38 3iqqA1 ILE 47 HG13 0.03 0.16 -0.02 -0.04 1.21 1.33 3iqqA1 ILE 47 HG23 0.01 -0.04 -0.09 -0.04 0.93 0.76 3iqqA1 ILE 47 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.81 3iqqA1 LYS 48 H 0.01 0.17 0.14 -0.55 8.42 8.19 3iqqA1 LYS 48 HA 0.01 0.22 0.81 -0.75 4.32 4.61 3iqqA1 LYS 48 HB2 0.01 0.01 0.01 -0.04 1.87 1.85 3iqqA1 LYS 48 HB3 0.00 -0.00 0.13 -0.04 1.79 1.88 3iqqA1 LYS 48 HG2 0.01 0.05 -0.23 -0.04 1.46 1.25 3iqqA1 LYS 48 HG3 0.01 0.08 -0.50 -0.04 1.46 1.00 3iqqA1 LYS 48 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 3iqqA1 LYS 48 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 3iqqA1 LYS 48 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3iqqA1 LYS 48 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 3iqqA1 GLU 49 H 0.01 0.14 0.04 -0.55 8.60 8.24 3iqqA1 GLU 49 HA 0.00 0.27 0.93 -0.75 4.29 4.74 3iqqA1 GLU 49 HB2 0.00 -0.06 0.09 -0.04 2.09 2.08 3iqqA1 GLU 49 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 3iqqA1 GLU 49 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 3iqqA1 GLU 49 HG3 0.00 0.20 -0.13 -0.04 2.34 2.37 3iqqA1 GLN 50 H 0.00 0.27 0.12 -0.55 8.47 8.31 3iqqA1 GLN 50 HA 0.00 0.08 0.39 -0.75 4.36 4.08 3iqqA1 GLN 50 HB2 0.00 0.07 0.13 -0.04 2.15 2.31 3iqqA1 GLN 50 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 3iqqA1 GLN 50 HG2 0.00 0.07 -0.01 -0.04 2.40 2.42 3iqqA1 GLN 50 HG3 -0.00 -0.02 -0.13 -0.04 2.39 2.19 3iqqA1 GLN 50 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 3iqqA1 GLN 50 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 3iqqA1 GLU 51 H 0.00 0.12 -0.21 -0.55 8.60 7.97 3iqqA1 GLU 51 HA -0.00 0.08 0.27 -0.75 4.29 3.89 3iqqA1 GLU 51 HB2 -0.00 0.06 0.10 -0.04 2.09 2.20 3iqqA1 GLU 51 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 3iqqA1 GLU 51 HG2 0.00 -0.07 -0.01 -0.04 2.34 2.22 3iqqA1 GLU 51 HG3 0.00 0.05 -0.22 -0.04 2.34 2.13 3iqqA1 VAL 52 H 0.00 0.24 -0.34 -0.55 8.24 7.59 3iqqA1 VAL 52 HA -0.00 0.13 0.61 -0.75 4.13 4.11 3iqqA1 VAL 52 HB 0.01 -0.01 0.14 -0.04 2.12 2.22 3iqqA1 VAL 52 HG13 0.01 0.03 -0.09 -0.04 0.97 0.88 3iqqA1 VAL 52 HG23 0.01 0.01 0.00 -0.04 0.95 0.92 3iqqA1 VAL 53 H -0.00 0.28 0.01 -0.55 8.24 7.97 3iqqA1 VAL 53 HA -0.02 0.04 0.47 -0.75 4.13 3.87 3iqqA1 VAL 53 HB -0.00 0.22 0.16 -0.04 2.12 2.46 3iqqA1 VAL 53 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.81 3iqqA1 VAL 53 HG23 0.00 0.03 0.01 -0.04 0.95 0.95 3iqqA1 ASP 54 H -0.01 0.43 -0.25 -0.55 8.40 8.02 3iqqA1 ASP 54 HA -0.01 0.01 0.30 -0.75 4.63 4.18 3iqqA1 ASP 54 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 3iqqA1 ASP 54 HB3 -0.01 0.01 -0.02 -0.04 2.70 2.65 3iqqA1 LYS 55 H -0.01 0.49 -0.09 -0.55 8.42 8.26 3iqqA1 LYS 55 HA -0.01 0.03 0.48 -0.75 4.32 4.06 3iqqA1 LYS 55 HB2 -0.01 0.05 0.17 -0.04 1.87 2.04 3iqqA1 LYS 55 HB3 -0.01 0.05 0.16 -0.04 1.79 1.95 3iqqA1 LYS 55 HG2 -0.00 -0.00 -0.01 -0.04 1.46 1.41 3iqqA1 LYS 55 HG3 -0.01 -0.00 -0.10 -0.04 1.46 1.30 3iqqA1 LYS 55 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.67 3iqqA1 LYS 55 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 3iqqA1 LYS 55 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3iqqA1 LYS 55 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 3iqqA1 VAL 56 H -0.03 0.59 -0.14 -0.55 8.24 8.11 3iqqA1 VAL 56 HA -0.07 0.05 0.45 -0.75 4.13 3.81 3iqqA1 VAL 56 HB -0.07 0.06 0.13 -0.04 2.12 2.20 3iqqA1 VAL 56 HG13 -0.25 -0.01 -0.12 -0.04 0.97 0.55 3iqqA1 VAL 56 HG23 -0.03 0.05 0.01 -0.04 0.95 0.95 3iqqA1 MET 57 H -0.05 0.55 -0.13 -0.55 8.47 8.28 3iqqA1 MET 57 HA -0.07 -0.03 0.34 -0.75 4.52 4.01 3iqqA1 MET 57 HB2 -0.03 -0.02 0.07 -0.04 2.15 2.12 3iqqA1 MET 57 HB3 -0.02 0.11 0.11 -0.04 2.03 2.18 3iqqA1 MET 57 HG2 -0.01 0.01 -0.07 -0.04 2.63 2.52 3iqqA1 MET 57 HG3 -0.01 -0.01 -0.27 -0.04 2.56 2.23 3iqqA1 MET 57 HE3 -0.00 0.01 -0.15 -0.04 2.10 1.92 3iqqA1 GLU 58 H -0.03 0.51 -0.21 -0.55 8.60 8.33 3iqqA1 GLU 58 HA -0.01 -0.03 0.34 -0.75 4.29 3.84 3iqqA1 GLU 58 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 3iqqA1 GLU 58 HB3 -0.02 0.11 0.19 -0.04 1.99 2.23 3iqqA1 GLU 58 HG2 -0.01 0.04 -0.20 -0.04 2.34 2.13 3iqqA1 GLU 58 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 3iqqA1 THR 59 H -0.04 0.45 -0.27 -0.55 8.28 7.88 3iqqA1 THR 59 HA -0.02 0.03 0.43 -0.75 4.39 4.07 3iqqA1 THR 59 HB -0.05 0.08 0.18 -0.04 4.32 4.49 3iqqA1 THR 59 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.06 3iqqA1 LEU 60 H -0.08 0.56 -0.04 -0.55 8.37 8.26 3iqqA1 LEU 60 HA -0.03 0.07 0.39 -0.75 4.35 4.02 3iqqA1 LEU 60 HB2 -0.10 0.01 0.02 -0.04 1.64 1.52 3iqqA1 LEU 60 HB3 -0.06 -0.10 0.00 -0.04 1.64 1.44 3iqqA1 LEU 60 HG -0.26 0.19 0.04 -0.04 1.64 1.58 3iqqA1 LEU 60 HD13 -0.75 -0.03 -0.07 -0.04 0.93 0.05 3iqqA1 LEU 60 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 3iqqA1 ASP 61 H -0.02 0.65 -0.25 -0.55 8.40 8.23 3iqqA1 ASP 61 HA 0.01 -0.04 0.56 -0.75 4.63 4.40 3iqqA1 ASP 61 HB2 -0.00 0.05 -0.03 -0.04 2.71 2.69 3iqqA1 ASP 61 HB3 -0.00 0.16 0.15 -0.04 2.70 2.96 3iqqA1 SER 62 H 0.01 0.40 0.30 -0.55 8.46 8.62 3iqqA1 SER 62 HA -0.00 0.19 0.29 -0.75 4.49 4.22 3iqqA1 SER 62 HB2 0.00 -0.11 0.18 -0.04 3.95 3.99 3iqqA1 SER 62 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 3iqqA1 ASP 63 H 0.02 -0.00 -0.02 -0.55 8.40 7.84 3iqqA1 ASP 63 HA 0.01 0.25 0.75 -0.75 4.63 4.89 3iqqA1 ASP 63 HB2 0.02 0.06 0.13 -0.04 2.71 2.87 3iqqA1 ASP 63 HB3 0.02 -0.00 0.06 -0.04 2.70 2.74 3iqqA1 GLY 64 H 0.01 0.14 -0.41 -0.55 8.43 7.62 3iqqA1 GLY 64 HA2 0.01 0.11 0.26 -0.51 4.01 3.88 3iqqA1 GLY 64 HA3 0.01 0.13 0.24 -0.51 4.01 3.88 3iqqA1 ASP 65 H 0.02 -0.00 -0.05 -0.55 8.40 7.82 3iqqA1 ASP 65 HA 0.01 0.30 0.84 -0.75 4.63 5.03 3iqqA1 ASP 65 HB2 0.02 0.03 0.11 -0.04 2.71 2.84 3iqqA1 ASP 65 HB3 0.02 0.10 -0.11 -0.04 2.70 2.67 3iqqA1 GLY 66 H 0.01 0.10 -0.11 -0.55 8.43 7.88 3iqqA1 GLY 66 HA2 0.01 0.05 0.26 -0.51 4.01 3.81 3iqqA1 GLY 66 HA3 0.01 0.14 0.41 -0.51 4.01 4.07 3iqqA1 GLU 67 H 0.03 0.03 -0.34 -0.55 8.60 7.77 3iqqA1 GLU 67 HA 0.02 0.22 0.85 -0.75 4.29 4.63 3iqqA1 GLU 67 HB2 0.05 -0.07 -0.18 -0.04 2.09 1.86 3iqqA1 GLU 67 HB3 0.05 0.06 -0.19 -0.04 1.99 1.86 3iqqA1 GLU 67 HG2 0.02 0.07 -0.21 -0.04 2.34 2.18 3iqqA1 GLU 67 HG3 0.02 0.08 -0.32 -0.04 2.34 2.09 3iqqA1 CYS 68 H 0.07 0.83 0.24 -0.55 8.50 9.08 3iqqA1 CYS 68 HA 0.08 0.11 0.90 -0.75 4.58 4.92 3iqqA1 CYS 68 HB2 0.04 0.02 -0.06 -0.04 2.97 2.93 3iqqA1 CYS 68 HB3 0.12 -0.01 0.18 -0.04 2.97 3.22 3iqqA1 ASP 69 H 0.11 0.12 0.09 -0.55 8.40 8.17 3iqqA1 ASP 69 HA 0.34 0.32 0.81 -0.75 4.63 5.35 3iqqA1 ASP 69 HB2 0.16 0.04 0.23 -0.04 2.71 3.09 3iqqA1 ASP 69 HB3 0.13 0.06 0.07 -0.04 2.70 2.92 3iqqA1 PHE 70 H 0.15 0.26 0.22 -0.55 8.34 8.42 3iqqA1 PHE 70 HA -0.96 0.14 0.38 -0.75 4.62 3.43 3iqqA1 PHE 70 HB2 -0.59 0.12 0.15 -0.04 3.15 2.79 3iqqA1 PHE 70 HB3 -0.20 -0.02 0.13 -0.04 3.06 2.93 3iqqA1 PHE 70 HD2 -0.89 0.00 -0.05 -0.04 7.28 6.31 3iqqA1 PHE 70 HE2 -0.01 0.06 -0.09 -0.04 7.38 7.31 3iqqA1 PHE 70 HZ 0.04 0.02 -0.06 -0.04 7.32 7.28 3iqqA1 GLN 71 H 0.04 0.09 -0.04 -0.55 8.47 8.02 3iqqA1 GLN 71 HA -0.12 0.13 0.55 -0.75 4.36 4.16 3iqqA1 GLN 71 HB2 0.03 0.05 0.11 -0.04 2.15 2.30 3iqqA1 GLN 71 HB3 0.01 -0.07 0.09 -0.04 2.02 2.02 3iqqA1 GLN 71 HG2 -0.02 0.02 -0.26 -0.04 2.40 2.09 3iqqA1 GLN 71 HG3 -0.02 0.03 0.04 -0.04 2.39 2.40 3iqqA1 GLN 71 HE21 0.00 0.03 -0.01 -0.04 6.97 6.96 3iqqA1 GLN 71 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 3iqqA1 GLU 72 H 0.01 0.01 -0.22 -0.55 8.60 7.85 3iqqA1 GLU 72 HA -0.01 0.11 0.55 -0.75 4.29 4.19 3iqqA1 GLU 72 HB2 0.07 -0.08 0.15 -0.04 2.09 2.18 3iqqA1 GLU 72 HB3 0.04 0.20 0.09 -0.04 1.99 2.27 3iqqA1 GLU 72 HG2 0.01 0.15 0.27 -0.04 2.34 2.72 3iqqA1 GLU 72 HG3 0.02 -0.09 0.09 -0.04 2.34 2.32 3iqqA1 PHE 73 H 0.05 0.53 -0.18 -0.55 8.34 8.19 3iqqA1 PHE 73 HA 0.08 0.04 0.53 -0.75 4.62 4.51 3iqqA1 PHE 73 HB2 0.06 0.04 0.03 -0.04 3.15 3.25 3iqqA1 PHE 73 HB3 -0.55 0.09 0.15 -0.04 3.06 2.71 3iqqA1 PHE 73 HD2 -0.13 0.00 -0.04 -0.04 7.28 7.08 3iqqA1 PHE 73 HE2 0.15 0.04 -0.03 -0.04 7.38 7.50 3iqqA1 PHE 73 HZ 0.12 0.03 -0.04 -0.04 7.32 7.39 3iqqA1 MET 74 H -0.33 0.49 -0.15 -0.55 8.47 7.93 3iqqA1 MET 74 HA -0.46 0.02 0.37 -0.75 4.52 3.69 3iqqA1 MET 74 HB2 -0.26 0.09 0.17 -0.04 2.15 2.11 3iqqA1 MET 74 HB3 -0.22 -0.03 0.00 -0.04 2.03 1.74 3iqqA1 MET 74 HG2 -1.01 0.15 0.08 -0.04 2.63 1.82 3iqqA1 MET 74 HG3 -0.30 -0.03 0.02 -0.04 2.56 2.21 3iqqA1 MET 74 HE3 -0.13 -0.01 0.01 -0.04 2.10 1.93 3iqqA1 ALA 75 H -0.12 0.44 -0.15 -0.55 8.40 8.02 3iqqA1 ALA 75 HA -0.09 0.01 0.51 -0.75 4.34 4.02 3iqqA1 ALA 75 HB3 -0.03 0.05 0.13 -0.04 1.41 1.52 3iqqA1 PHE 76 H 0.01 0.43 -0.26 -0.55 8.34 7.97 3iqqA1 PHE 76 HA -0.11 0.01 0.45 -0.75 4.62 4.22 3iqqA1 PHE 76 HB2 -0.06 0.02 0.14 -0.04 3.15 3.21 3iqqA1 PHE 76 HB3 -0.25 0.18 0.23 -0.04 3.06 3.19 3iqqA1 PHE 76 HD2 -0.01 0.00 0.02 -0.04 7.28 7.25 3iqqA1 PHE 76 HE2 0.03 -0.00 -0.06 -0.04 7.38 7.31 3iqqA1 PHE 76 HZ 0.02 -0.00 -0.06 -0.04 7.32 7.24 3iqqA1 VAL 77 H -0.43 0.55 -0.03 -0.55 8.24 7.78 3iqqA1 VAL 77 HA -0.51 0.00 0.46 -0.75 4.13 3.33 3iqqA1 VAL 77 HB -0.40 0.13 0.19 -0.04 2.12 2.00 3iqqA1 VAL 77 HG13 -0.23 -0.01 -0.10 -0.04 0.97 0.59 3iqqA1 VAL 77 HG23 -0.80 0.03 0.02 -0.04 0.95 0.15 3iqqA1 ALA 78 H -0.20 0.67 -0.08 -0.55 8.40 8.24 3iqqA1 ALA 78 HA -0.13 -0.02 0.44 -0.75 4.34 3.87 3iqqA1 ALA 78 HB3 -0.10 0.03 0.11 -0.04 1.41 1.42 3iqqA1 MET 79 H -0.12 0.52 -0.24 -0.55 8.47 8.09 3iqqA1 MET 79 HA -0.08 -0.00 0.42 -0.75 4.52 4.10 3iqqA1 MET 79 HB2 -0.02 0.21 0.23 -0.04 2.15 2.53 3iqqA1 MET 79 HB3 -0.01 -0.05 -0.01 -0.04 2.03 1.92 3iqqA1 MET 79 HG2 -0.01 -0.06 0.02 -0.04 2.63 2.54 3iqqA1 MET 79 HG3 -0.02 0.14 0.07 -0.04 2.56 2.70 3iqqA1 MET 79 HE3 0.08 -0.01 -0.03 -0.04 2.10 2.10 3iqqA1 ILE 80 H -0.30 0.56 -0.02 -0.55 8.25 7.95 3iqqA1 ILE 80 HA -0.21 0.04 0.47 -0.75 4.18 3.73 3iqqA1 ILE 80 HB -0.41 0.06 0.15 -0.04 1.89 1.65 3iqqA1 ILE 80 HG12 -0.39 -0.04 0.00 -0.04 1.49 1.03 3iqqA1 ILE 80 HG13 -0.79 0.34 0.07 -0.04 1.21 0.79 3iqqA1 ILE 80 HG23 -0.44 -0.01 -0.11 -0.04 0.93 0.32 3iqqA1 ILE 80 HD13 -0.78 -0.03 -0.07 -0.04 0.88 -0.04 3iqqA1 THR 81 H -0.22 0.65 -0.13 -0.55 8.28 8.03 3iqqA1 THR 81 HA -0.22 -0.00 0.20 -0.75 4.39 3.62 3iqqA1 THR 81 HB -0.12 0.04 0.10 -0.04 4.32 4.30 3iqqA1 THR 81 HG23 -0.08 -0.02 -0.04 -0.04 1.22 1.03 3iqqA1 THR 82 H -0.12 0.58 -0.13 -0.55 8.28 8.06 3iqqA1 THR 82 HA -0.12 0.01 0.48 -0.75 4.39 4.00 3iqqA1 THR 82 HB -0.11 0.08 0.14 -0.04 4.32 4.38 3iqqA1 THR 82 HG23 -0.15 -0.03 -0.05 -0.04 1.22 0.95 3iqqA1 ALA 83 H -0.13 0.48 -0.25 -0.55 8.40 7.96 3iqqA1 ALA 83 HA -0.12 -0.03 0.17 -0.75 4.34 3.61 3iqqA1 ALA 83 HB3 -0.06 -0.01 0.10 -0.04 1.41 1.39 3iqqA1 CYS 84 H -0.13 0.30 -0.51 -0.55 8.50 7.61 3iqqA1 CYS 84 HA -0.00 -0.01 0.36 -0.75 4.58 4.17 3iqqA1 CYS 84 HB2 -0.14 0.14 0.07 -0.04 2.97 3.01 3iqqA1 CYS 84 HB3 -0.03 -0.08 -0.08 -0.04 2.97 2.74 3iqqA1 HIS 85 H 0.02 0.38 -0.20 -0.55 8.41 8.06 3iqqA1 HIS 85 HA -0.61 0.23 0.07 -0.75 4.63 3.56 3iqqA1 HIS 85 HB2 -1.37 -0.20 0.05 -0.04 3.26 1.71 3iqqA1 HIS 85 HB3 -1.75 -0.00 0.13 -0.04 3.20 1.54 3iqqA1 HIS 85 HD2 -0.37 -0.06 0.02 -0.04 6.97 6.52 3iqqA1 HIS 85 HE1 -0.15 -0.06 0.01 -0.04 7.75 7.52 3iqqA1 GLU 86 H -0.22 0.21 -0.00 -0.55 8.60 8.04 3iqqA1 GLU 86 HA -0.16 -0.18 -0.27 -0.75 4.29 2.93 3iqqA1 GLU 86 HB2 -0.04 0.02 -0.04 -0.04 2.09 1.99 3iqqA1 GLU 86 HB3 -0.06 -0.08 -0.05 -0.04 1.99 1.76 3iqqA1 GLU 86 HG2 -0.10 -0.05 0.01 -0.04 2.34 2.16 3iqqA1 GLU 86 HG3 -0.21 0.02 -0.17 -0.04 2.34 1.95 3iqqA1 PHE 87 H 0.26 0.10 0.10 -0.55 8.34 8.25 3iqqA1 PHE 87 HA 0.05 -0.11 0.31 -0.75 4.62 4.11 3iqqA1 PHE 87 HB2 0.09 -0.05 0.09 -0.04 3.15 3.24 3iqqA1 PHE 87 HB3 0.09 0.06 0.22 -0.04 3.06 3.40 3iqqA1 PHE 87 HD2 0.18 -0.01 -0.08 -0.04 7.28 7.32 3iqqA1 PHE 87 HE2 0.11 -0.03 -0.01 -0.04 7.38 7.41 3iqqA1 PHE 87 HZ 0.02 -0.04 0.00 -0.04 7.32 7.26 3iqqA1 PHE 88 H 0.14 0.16 0.04 -0.55 8.34 8.13 3iqqA1 PHE 88 HA 0.16 0.02 0.12 -0.75 4.62 4.17 3iqqA1 PHE 88 HB2 0.09 -0.05 0.01 -0.04 3.15 3.16 3iqqA1 PHE 88 HB3 -0.73 0.12 -0.43 -0.04 3.06 1.97 3iqqA1 PHE 88 HD2 -0.51 0.14 0.16 -0.04 7.28 7.04 3iqqA1 PHE 88 HE2 -0.18 -0.02 -0.00 -0.04 7.38 7.13 3iqqA1 PHE 88 HZ -0.26 -0.04 0.02 -0.04 7.32 6.99