============================================================================= 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 14 1.000 -8.066 -8.025 -21.329 -99.200 -91.000 HIS 15 0.900 -7.046 -5.076 -17.053 -99.200 -91.000 TYR 17 0.840 -13.439 -1.313 -25.416 -99.200 -91.000 HIS 25 0.900 -9.421 -9.433 -12.738 -99.200 -91.000 HIS 42 0.900 -9.117 3.650 -38.837 -99.200 -91.000 PHE 43 1.000 -4.767 -2.188 -38.330 -99.200 -91.000 PHE 70 1.000 -3.008 -8.582 -21.538 -99.200 -91.000 PHE 73 1.000 -6.531 -7.348 -26.344 -99.200 -91.000 PHE 76 1.000 -8.773 -9.901 -32.077 -99.200 -91.000 HIS 85 0.900 6.209 -8.699 -40.826 -99.200 -91.000 PHE 87 1.000 -2.199 -4.637 -47.300 -99.200 -91.000 PHE 88 1.000 1.232 -1.742 -45.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iqoB1 SER 1 HA 0.01 0.03 0.22 -0.75 4.49 3.99 3iqoB1 SER 1 HB2 0.01 0.02 0.10 -0.04 3.95 4.03 3iqoB1 SER 1 HB3 0.01 0.12 0.08 -0.04 3.93 4.09 3iqoB1 GLU 2 H 0.01 0.19 0.12 -0.55 8.60 8.36 3iqoB1 GLU 2 HA 0.01 0.12 0.49 -0.75 4.29 4.16 3iqoB1 GLU 2 HB2 0.00 -0.02 0.11 -0.04 2.09 2.15 3iqoB1 GLU 2 HB3 0.01 0.05 0.06 -0.04 1.99 2.06 3iqoB1 GLU 2 HG2 0.00 -0.02 0.11 -0.04 2.34 2.39 3iqoB1 GLU 2 HG3 0.00 0.05 0.05 -0.04 2.34 2.41 3iqoB1 LEU 3 H 0.01 0.10 -0.14 -0.55 8.37 7.79 3iqoB1 LEU 3 HA 0.01 0.11 0.48 -0.75 4.35 4.20 3iqoB1 LEU 3 HB2 0.00 0.04 0.08 -0.04 1.64 1.72 3iqoB1 LEU 3 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 3iqoB1 LEU 3 HG 0.01 0.00 -0.20 -0.04 1.64 1.41 3iqoB1 LEU 3 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 3iqoB1 LEU 3 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 3iqoB1 GLU 4 H 0.01 0.12 -0.19 -0.55 8.60 7.99 3iqoB1 GLU 4 HA 0.02 0.03 0.55 -0.75 4.29 4.14 3iqoB1 GLU 4 HB2 0.01 0.22 0.13 -0.04 2.09 2.41 3iqoB1 GLU 4 HB3 0.02 0.00 0.03 -0.04 1.99 2.00 3iqoB1 GLU 4 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 3iqoB1 GLU 4 HG3 0.01 -0.12 0.02 -0.04 2.34 2.21 3iqoB1 LYS 5 H 0.02 0.62 -0.13 -0.55 8.42 8.37 3iqoB1 LYS 5 HA 0.03 0.02 0.46 -0.75 4.32 4.08 3iqoB1 LYS 5 HB2 0.02 0.08 0.12 -0.04 1.87 2.05 3iqoB1 LYS 5 HB3 0.03 -0.04 0.06 -0.04 1.79 1.80 3iqoB1 LYS 5 HG2 0.02 0.29 0.03 -0.04 1.46 1.76 3iqoB1 LYS 5 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.39 3iqoB1 LYS 5 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 3iqoB1 LYS 5 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 3iqoB1 LYS 5 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 3iqoB1 LYS 5 HE3 0.02 -0.12 -0.43 -0.04 2.99 2.41 3iqoB1 ALA 6 H 0.03 0.38 -0.33 -0.55 8.40 7.93 3iqoB1 ALA 6 HA 0.05 0.03 0.50 -0.75 4.34 4.16 3iqoB1 ALA 6 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 3iqoB1 VAL 7 H 0.04 0.56 -0.02 -0.55 8.24 8.27 3iqoB1 VAL 7 HA 0.08 -0.00 0.43 -0.75 4.13 3.88 3iqoB1 VAL 7 HB 0.04 0.14 0.23 -0.04 2.12 2.49 3iqoB1 VAL 7 HG13 0.06 -0.02 -0.11 -0.04 0.97 0.86 3iqoB1 VAL 7 HG23 0.03 0.04 0.05 -0.04 0.95 1.03 3iqoB1 VAL 8 H 0.05 0.58 -0.11 -0.55 8.24 8.22 3iqoB1 VAL 8 HA 0.06 0.01 0.40 -0.75 4.13 3.84 3iqoB1 VAL 8 HB 0.04 -0.04 0.10 -0.04 2.12 2.18 3iqoB1 VAL 8 HG13 0.03 0.10 0.06 -0.04 0.97 1.12 3iqoB1 VAL 8 HG23 0.05 0.02 -0.07 -0.04 0.95 0.90 3iqoB1 ALA 9 H 0.08 0.50 -0.28 -0.55 8.40 8.16 3iqoB1 ALA 9 HA 0.10 -0.02 0.37 -0.75 4.34 4.03 3iqoB1 ALA 9 HB3 0.08 0.04 0.13 -0.04 1.41 1.63 3iqoB1 LEU 10 H 0.14 0.56 -0.17 -0.55 8.37 8.35 3iqoB1 LEU 10 HA 0.31 0.01 0.48 -0.75 4.35 4.39 3iqoB1 LEU 10 HB2 0.24 0.15 0.16 -0.04 1.64 2.15 3iqoB1 LEU 10 HB3 0.34 -0.08 0.02 -0.04 1.64 1.88 3iqoB1 LEU 10 HG 0.11 0.24 0.09 -0.04 1.64 2.04 3iqoB1 LEU 10 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.89 3iqoB1 LEU 10 HD23 0.06 -0.02 0.00 -0.04 0.89 0.89 3iqoB1 ILE 11 H 0.19 0.46 -0.12 -0.55 8.25 8.23 3iqoB1 ILE 11 HA 0.15 -0.00 0.49 -0.75 4.18 4.06 3iqoB1 ILE 11 HB 0.08 0.14 0.18 -0.04 1.89 2.25 3iqoB1 ILE 11 HG12 -0.26 -0.06 0.03 -0.04 1.49 1.16 3iqoB1 ILE 11 HG13 0.15 0.04 0.07 -0.04 1.21 1.44 3iqoB1 ILE 11 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 3iqoB1 ILE 11 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 3iqoB1 ASP 12 H 0.14 0.67 -0.05 -0.55 8.40 8.61 3iqoB1 ASP 12 HA 0.13 0.03 0.35 -0.75 4.63 4.38 3iqoB1 ASP 12 HB2 0.09 0.10 0.10 -0.04 2.71 2.96 3iqoB1 ASP 12 HB3 0.11 0.05 0.15 -0.04 2.70 2.97 3iqoB1 VAL 13 H 0.19 0.68 -0.06 -0.55 8.24 8.49 3iqoB1 VAL 13 HA 0.18 0.00 0.36 -0.75 4.13 3.91 3iqoB1 VAL 13 HB 0.23 0.00 0.13 -0.04 2.12 2.44 3iqoB1 VAL 13 HG13 0.20 -0.01 -0.05 -0.04 0.97 1.07 3iqoB1 VAL 13 HG23 0.16 0.03 0.05 -0.04 0.95 1.15 3iqoB1 PHE 14 H 0.23 0.52 -0.21 -0.55 8.34 8.32 3iqoB1 PHE 14 HA -0.40 -0.01 0.39 -0.75 4.62 3.84 3iqoB1 PHE 14 HB2 -0.42 0.04 0.13 -0.04 3.15 2.85 3iqoB1 PHE 14 HB3 -0.03 0.14 0.15 -0.04 3.06 3.28 3iqoB1 PHE 14 HD2 -1.06 0.04 -0.12 -0.04 7.28 6.09 3iqoB1 PHE 14 HE2 -0.12 0.06 -0.15 -0.04 7.38 7.13 3iqoB1 PHE 14 HZ 0.04 0.05 -0.00 -0.04 7.32 7.37 3iqoB1 HIS 15 H 0.19 0.54 -0.18 -0.55 8.41 8.41 3iqoB1 HIS 15 HA -0.09 0.06 0.63 -0.75 4.63 4.48 3iqoB1 HIS 15 HB2 0.08 0.15 0.15 -0.04 3.26 3.60 3iqoB1 HIS 15 HB3 0.02 -0.00 0.05 -0.04 3.20 3.22 3iqoB1 HIS 15 HD2 0.04 0.19 0.06 -0.04 6.97 7.21 3iqoB1 HIS 15 HE1 0.01 -0.06 0.00 -0.04 7.75 7.66 3iqoB1 GLN 16 H 0.08 0.48 -0.13 -0.55 8.47 8.36 3iqoB1 GLN 16 HA -0.07 0.04 0.44 -0.75 4.36 4.02 3iqoB1 GLN 16 HB2 0.05 0.07 0.12 -0.04 2.15 2.35 3iqoB1 GLN 16 HB3 -0.21 -0.04 0.02 -0.04 2.02 1.76 3iqoB1 GLN 16 HG2 0.07 0.20 -0.04 -0.04 2.40 2.58 3iqoB1 GLN 16 HG3 0.01 -0.05 -0.02 -0.04 2.39 2.29 3iqoB1 GLN 16 HE21 0.02 -0.03 -0.07 -0.04 6.97 6.85 3iqoB1 GLN 16 HE22 0.07 0.22 0.05 -0.04 7.69 7.99 3iqoB1 TYR 17 H 0.01 0.32 -0.33 -0.55 8.29 7.74 3iqoB1 TYR 17 HA -0.09 0.14 0.76 -0.75 4.56 4.61 3iqoB1 TYR 17 HB2 -0.22 0.07 0.10 -0.04 3.06 2.98 3iqoB1 TYR 17 HB3 -0.14 -0.08 -0.01 -0.04 2.98 2.71 3iqoB1 TYR 17 HD2 -0.04 0.14 0.04 -0.04 7.15 7.25 3iqoB1 TYR 17 HE2 0.01 -0.03 -0.14 -0.04 6.85 6.66 3iqoB1 SER 18 H -0.35 0.68 0.11 -0.55 8.46 8.35 3iqoB1 SER 18 HA -0.24 -0.04 0.20 -0.75 4.49 3.65 3iqoB1 SER 18 HB2 -0.34 -0.12 -0.46 -0.04 3.95 3.00 3iqoB1 SER 18 HB3 -1.33 -0.08 -0.14 -0.04 3.93 2.35 3iqoB1 GLY 19 H -0.09 0.37 -0.31 -0.55 8.43 7.86 3iqoB1 GLY 19 HA2 -0.06 0.02 0.45 -0.51 4.01 3.91 3iqoB1 GLY 19 HA3 -0.04 0.03 0.29 -0.51 4.01 3.77 3iqoB1 ARG 20 H -0.09 0.32 -0.57 -0.55 8.46 7.56 3iqoB1 ARG 20 HA -0.07 0.04 0.40 -0.75 4.34 3.95 3iqoB1 ARG 20 HB2 -0.06 0.01 0.16 -0.04 1.90 1.97 3iqoB1 ARG 20 HB3 -0.05 -0.11 -0.00 -0.04 1.80 1.60 3iqoB1 ARG 20 HG2 -0.13 -0.04 0.06 -0.04 1.67 1.51 3iqoB1 ARG 20 HG3 -0.16 0.17 0.10 -0.04 1.67 1.74 3iqoB1 ARG 20 HD2 -0.05 -0.00 0.14 -0.04 3.22 3.27 3iqoB1 ARG 20 HD3 -0.06 -0.10 0.03 -0.04 3.22 3.05 3iqoB1 GLU 21 H -0.05 0.30 -0.03 -0.55 8.60 8.27 3iqoB1 GLU 21 HA -0.03 0.18 0.83 -0.75 4.29 4.51 3iqoB1 GLU 21 HB2 -0.02 -0.09 -0.06 -0.04 2.09 1.88 3iqoB1 GLU 21 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.95 3iqoB1 GLU 21 HG2 -0.03 0.14 -0.31 -0.04 2.34 2.11 3iqoB1 GLU 21 HG3 -0.03 -0.07 -0.22 -0.04 2.34 1.98 3iqoB1 GLY 22 H -0.02 0.10 0.10 -0.55 8.43 8.06 3iqoB1 GLY 22 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 3iqoB1 GLY 22 HA3 -0.01 -0.05 0.24 -0.51 4.01 3.68 3iqoB1 ASP 23 H 0.00 0.03 0.16 -0.55 8.40 8.04 3iqoB1 ASP 23 HA 0.00 0.01 0.58 -0.75 4.63 4.47 3iqoB1 ASP 23 HB2 0.04 0.02 0.14 -0.04 2.71 2.87 3iqoB1 ASP 23 HB3 0.04 0.01 0.14 -0.04 2.70 2.85 3iqoB1 LYS 24 H -0.16 0.08 0.21 -0.55 8.42 7.99 3iqoB1 LYS 24 HA -0.10 0.40 0.34 -0.75 4.32 4.21 3iqoB1 LYS 24 HB2 -0.42 -0.10 0.07 -0.04 1.87 1.38 3iqoB1 LYS 24 HB3 -0.17 -0.00 0.09 -0.04 1.79 1.67 3iqoB1 LYS 24 HG2 -0.11 0.02 0.05 -0.04 1.46 1.38 3iqoB1 LYS 24 HG3 -0.11 -0.05 0.02 -0.04 1.46 1.28 3iqoB1 LYS 24 HD2 -0.08 0.02 0.04 -0.04 1.69 1.63 3iqoB1 LYS 24 HD3 -0.07 0.09 -0.37 -0.04 1.68 1.29 3iqoB1 LYS 24 HE2 -0.05 -0.08 -0.10 -0.04 2.99 2.72 3iqoB1 LYS 24 HE3 -0.06 -0.10 -0.02 -0.04 2.99 2.77 3iqoB1 HIS 25 H -0.01 -0.06 -0.46 -0.55 8.41 7.34 3iqoB1 HIS 25 HA 0.32 0.20 0.56 -0.75 4.63 4.95 3iqoB1 HIS 25 HB2 0.13 -0.03 -0.05 -0.04 3.26 3.27 3iqoB1 HIS 25 HB3 0.20 -0.04 0.10 -0.04 3.20 3.42 3iqoB1 HIS 25 HD2 0.06 -0.01 -0.00 -0.04 6.97 6.97 3iqoB1 HIS 25 HE1 0.01 0.04 -0.05 -0.04 7.75 7.71 3iqoB1 LYS 26 H 0.07 0.47 -0.24 -0.55 8.42 8.16 3iqoB1 LYS 26 HA 0.28 0.19 0.88 -0.75 4.32 4.91 3iqoB1 LYS 26 HB2 0.08 0.00 -0.10 -0.04 1.87 1.81 3iqoB1 LYS 26 HB3 0.10 -0.05 -0.22 -0.04 1.79 1.58 3iqoB1 LYS 26 HG2 0.21 0.04 -0.22 -0.04 1.46 1.45 3iqoB1 LYS 26 HG3 0.18 -0.10 -0.41 -0.04 1.46 1.09 3iqoB1 LYS 26 HD2 0.09 0.03 -0.15 -0.04 1.69 1.62 3iqoB1 LYS 26 HD3 0.10 -0.05 -0.25 -0.04 1.68 1.43 3iqoB1 LYS 26 HE2 0.07 0.02 -0.07 -0.04 2.99 2.97 3iqoB1 LYS 26 HE3 0.11 -0.06 -0.07 -0.04 2.99 2.93 3iqoB1 LEU 27 H 0.06 0.69 0.28 -0.55 8.37 8.85 3iqoB1 LEU 27 HA -0.10 0.20 0.85 -0.75 4.35 4.55 3iqoB1 LEU 27 HB2 0.01 -0.10 0.22 -0.04 1.64 1.73 3iqoB1 LEU 27 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.49 3iqoB1 LEU 27 HG -0.47 0.04 -0.04 -0.04 1.64 1.12 3iqoB1 LEU 27 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 3iqoB1 LEU 27 HD23 -0.27 0.04 -0.23 -0.04 0.89 0.39 3iqoB1 LYS 28 H -0.02 0.26 0.14 -0.55 8.42 8.25 3iqoB1 LYS 28 HA 0.00 0.24 0.78 -0.75 4.32 4.58 3iqoB1 LYS 28 HB2 -0.00 -0.01 0.17 -0.04 1.87 1.99 3iqoB1 LYS 28 HB3 -0.00 0.12 0.09 -0.04 1.79 1.95 3iqoB1 LYS 28 HG2 -0.01 0.12 0.10 -0.04 1.46 1.62 3iqoB1 LYS 28 HG3 -0.01 -0.34 -0.11 -0.04 1.46 0.96 3iqoB1 LYS 28 HD2 -0.01 0.08 -0.05 -0.04 1.69 1.67 3iqoB1 LYS 28 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.65 3iqoB1 LYS 28 HE2 -0.00 0.08 -0.00 -0.04 2.99 3.02 3iqoB1 LYS 28 HE3 -0.00 -0.13 0.02 -0.04 2.99 2.83 3iqoB1 LYS 29 H -0.01 0.26 0.17 -0.55 8.42 8.29 3iqoB1 LYS 29 HA -0.02 0.09 0.32 -0.75 4.32 3.96 3iqoB1 LYS 29 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.95 3iqoB1 LYS 29 HB3 -0.01 0.01 -0.04 -0.04 1.79 1.71 3iqoB1 LYS 29 HG2 -0.02 0.03 0.01 -0.04 1.46 1.44 3iqoB1 LYS 29 HG3 -0.01 0.09 0.11 -0.04 1.46 1.62 3iqoB1 LYS 29 HD2 -0.01 0.00 0.03 -0.04 1.69 1.68 3iqoB1 LYS 29 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 3iqoB1 LYS 29 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3iqoB1 LYS 29 HE3 -0.01 0.06 0.03 -0.04 2.99 3.03 3iqoB1 SER 30 H -0.00 0.11 -0.16 -0.55 8.46 7.87 3iqoB1 SER 30 HA 0.01 0.07 0.35 -0.75 4.49 4.16 3iqoB1 SER 30 HB2 0.01 0.08 0.03 -0.04 3.95 4.02 3iqoB1 SER 30 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 3iqoB1 GLU 31 H 0.00 0.09 -0.33 -0.55 8.60 7.81 3iqoB1 GLU 31 HA 0.09 0.12 0.45 -0.75 4.29 4.19 3iqoB1 GLU 31 HB2 -0.02 -0.07 0.17 -0.04 2.09 2.12 3iqoB1 GLU 31 HB3 0.02 0.07 -0.04 -0.04 1.99 1.99 3iqoB1 GLU 31 HG2 0.00 0.12 0.11 -0.04 2.34 2.53 3iqoB1 GLU 31 HG3 -0.00 -0.17 0.04 -0.04 2.34 2.16 3iqoB1 LEU 32 H -0.01 0.58 -0.10 -0.55 8.37 8.29 3iqoB1 LEU 32 HA -0.04 0.03 0.39 -0.75 4.35 3.97 3iqoB1 LEU 32 HB2 -0.03 -0.00 -0.02 -0.04 1.64 1.54 3iqoB1 LEU 32 HB3 -0.04 0.07 0.07 -0.04 1.64 1.70 3iqoB1 LEU 32 HG -0.09 -0.01 -0.23 -0.04 1.64 1.27 3iqoB1 LEU 32 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.74 3iqoB1 LEU 32 HD23 -0.13 0.00 -0.14 -0.04 0.89 0.58 3iqoB1 LYS 33 H -0.01 0.62 -0.12 -0.55 8.42 8.36 3iqoB1 LYS 33 HA -0.01 -0.01 0.39 -0.75 4.32 3.94 3iqoB1 LYS 33 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.87 3iqoB1 LYS 33 HB3 0.01 0.11 0.13 -0.04 1.79 2.00 3iqoB1 LYS 33 HG2 0.01 0.03 -0.23 -0.04 1.46 1.24 3iqoB1 LYS 33 HG3 0.00 -0.07 0.01 -0.04 1.46 1.36 3iqoB1 LYS 33 HD2 0.00 -0.09 -0.09 -0.04 1.69 1.47 3iqoB1 LYS 33 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 3iqoB1 LYS 33 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 3iqoB1 LYS 33 HE3 0.00 0.09 -0.13 -0.04 2.99 2.92 3iqoB1 GLU 34 H 0.03 0.48 -0.19 -0.55 8.60 8.37 3iqoB1 GLU 34 HA 0.04 0.02 0.42 -0.75 4.29 4.02 3iqoB1 GLU 34 HB2 0.26 0.10 0.13 -0.04 2.09 2.53 3iqoB1 GLU 34 HB3 0.23 -0.03 0.05 -0.04 1.99 2.21 3iqoB1 GLU 34 HG2 0.06 0.25 0.16 -0.04 2.34 2.76 3iqoB1 GLU 34 HG3 0.09 -0.02 0.03 -0.04 2.34 2.39 3iqoB1 LEU 35 H -0.20 0.55 -0.12 -0.55 8.37 8.05 3iqoB1 LEU 35 HA -1.08 0.03 0.46 -0.75 4.35 3.01 3iqoB1 LEU 35 HB2 -0.66 0.06 0.11 -0.04 1.64 1.10 3iqoB1 LEU 35 HB3 -0.17 0.08 0.15 -0.04 1.64 1.66 3iqoB1 LEU 35 HG -0.40 -0.03 -0.01 -0.04 1.64 1.16 3iqoB1 LEU 35 HD13 -0.14 -0.01 -0.08 -0.04 0.93 0.66 3iqoB1 LEU 35 HD23 0.22 -0.01 -0.28 -0.04 0.89 0.78 3iqoB1 ILE 36 H -0.04 0.61 -0.10 -0.55 8.25 8.17 3iqoB1 ILE 36 HA 0.09 -0.01 0.37 -0.75 4.18 3.88 3iqoB1 ILE 36 HB 0.03 0.09 0.15 -0.04 1.89 2.12 3iqoB1 ILE 36 HG12 0.34 -0.03 -0.02 -0.04 1.49 1.74 3iqoB1 ILE 36 HG13 0.13 0.05 0.03 -0.04 1.21 1.38 3iqoB1 ILE 36 HG23 0.09 -0.01 -0.20 -0.04 0.93 0.76 3iqoB1 ILE 36 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 3iqoB1 ASN 37 H -0.00 0.64 -0.02 -0.55 8.53 8.60 3iqoB1 ASN 37 HA 0.01 0.03 0.40 -0.75 4.76 4.44 3iqoB1 ASN 37 HB2 0.02 0.07 0.14 -0.04 2.88 3.07 3iqoB1 ASN 37 HB3 0.01 -0.02 0.01 -0.04 2.79 2.76 3iqoB1 ASN 37 HD21 0.01 0.32 0.16 -0.04 7.03 7.48 3iqoB1 ASN 37 HD22 0.01 -0.03 0.01 -0.04 7.74 7.68 3iqoB1 ASN 38 H -0.00 0.59 -0.16 -0.55 8.53 8.42 3iqoB1 ASN 38 HA 0.04 0.11 0.70 -0.75 4.76 4.85 3iqoB1 ASN 38 HB2 0.11 0.10 0.12 -0.04 2.88 3.16 3iqoB1 ASN 38 HB3 0.13 -0.06 0.02 -0.04 2.79 2.84 3iqoB1 ASN 38 HD21 0.15 -0.07 -0.00 -0.04 7.03 7.07 3iqoB1 ASN 38 HD22 0.36 -0.00 -0.05 -0.04 7.74 8.01 3iqoB1 GLU 39 H -0.01 0.56 -0.01 -0.55 8.60 8.60 3iqoB1 GLU 39 HA 0.07 0.18 0.82 -0.75 4.29 4.61 3iqoB1 GLU 39 HB2 0.01 0.10 0.05 -0.04 2.09 2.20 3iqoB1 GLU 39 HB3 0.08 -0.08 0.11 -0.04 1.99 2.07 3iqoB1 GLU 39 HG2 -0.10 0.04 0.04 -0.04 2.34 2.29 3iqoB1 GLU 39 HG3 0.04 -0.07 0.00 -0.04 2.34 2.27 3iqoB1 LEU 40 H 0.04 0.46 -0.01 -0.55 8.37 8.32 3iqoB1 LEU 40 HA 0.13 0.15 0.90 -0.75 4.35 4.77 3iqoB1 LEU 40 HB2 0.10 0.13 0.16 -0.04 1.64 1.99 3iqoB1 LEU 40 HB3 0.14 -0.12 0.19 -0.04 1.64 1.82 3iqoB1 LEU 40 HG 0.10 -0.00 -0.40 -0.04 1.64 1.29 3iqoB1 LEU 40 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 3iqoB1 LEU 40 HD23 0.14 0.02 -0.00 -0.04 0.89 1.01 3iqoB1 SER 41 H 0.01 0.21 -0.23 -0.55 8.46 7.90 3iqoB1 SER 41 HA -0.06 0.21 0.23 -0.75 4.49 4.11 3iqoB1 SER 41 HB2 -0.16 -0.03 0.10 -0.04 3.95 3.82 3iqoB1 SER 41 HB3 -0.07 0.21 0.05 -0.04 3.93 4.08 3iqoB1 HIS 42 H -0.05 0.04 -0.34 -0.55 8.41 7.52 3iqoB1 HIS 42 HA -0.15 0.19 0.73 -0.75 4.63 4.65 3iqoB1 HIS 42 HB2 -0.56 -0.01 -0.01 -0.04 3.26 2.64 3iqoB1 HIS 42 HB3 -0.36 0.02 0.07 -0.04 3.20 2.88 3iqoB1 HIS 42 HD2 -0.10 0.01 -0.01 -0.04 6.97 6.82 3iqoB1 HIS 42 HE1 -0.05 0.03 -0.04 -0.04 7.75 7.64 3iqoB1 PHE 43 H 0.00 0.31 -0.20 -0.55 8.34 7.90 3iqoB1 PHE 43 HA -0.03 0.21 0.88 -0.75 4.62 4.93 3iqoB1 PHE 43 HB2 -0.03 0.03 0.06 -0.04 3.15 3.17 3iqoB1 PHE 43 HB3 -0.05 -0.03 -0.01 -0.04 3.06 2.92 3iqoB1 PHE 43 HD2 -0.04 0.04 -0.01 -0.04 7.28 7.23 3iqoB1 PHE 43 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 3iqoB1 PHE 43 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.21 3iqoB1 LEU 44 H 0.08 0.56 0.15 -0.55 8.37 8.62 3iqoB1 LEU 44 HA 0.06 0.12 0.90 -0.75 4.35 4.68 3iqoB1 LEU 44 HB2 0.09 0.07 -0.02 -0.04 1.64 1.73 3iqoB1 LEU 44 HB3 0.08 0.05 -0.10 -0.04 1.64 1.63 3iqoB1 LEU 44 HG 0.09 -0.06 -0.20 -0.04 1.64 1.42 3iqoB1 LEU 44 HD13 0.20 -0.02 -0.05 -0.04 0.93 1.02 3iqoB1 LEU 44 HD23 0.07 0.05 -0.04 -0.04 0.89 0.93 3iqoB1 GLU 45 H 0.03 0.08 0.07 -0.55 8.60 8.24 3iqoB1 GLU 45 HA -0.00 0.07 0.45 -0.75 4.29 4.05 3iqoB1 GLU 45 HB2 0.02 -0.06 0.06 -0.04 2.09 2.07 3iqoB1 GLU 45 HB3 0.01 0.05 0.02 -0.04 1.99 2.02 3iqoB1 GLU 45 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 3iqoB1 GLU 45 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 3iqoB1 GLU 46 H -0.01 0.09 0.15 -0.55 8.60 8.29 3iqoB1 GLU 46 HA 0.00 0.06 0.33 -0.75 4.29 3.93 3iqoB1 GLU 46 HB2 -0.02 0.07 0.13 -0.04 2.09 2.24 3iqoB1 GLU 46 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.94 3iqoB1 GLU 46 HG2 0.00 0.04 -0.25 -0.04 2.34 2.10 3iqoB1 GLU 46 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 3iqoB1 ILE 47 H 0.01 0.15 0.13 -0.55 8.25 7.99 3iqoB1 ILE 47 HA 0.01 0.07 0.73 -0.75 4.18 4.23 3iqoB1 ILE 47 HB 0.01 0.03 0.15 -0.04 1.89 2.04 3iqoB1 ILE 47 HG12 0.01 -0.02 -0.07 -0.04 1.49 1.37 3iqoB1 ILE 47 HG13 0.02 0.16 -0.05 -0.04 1.21 1.31 3iqoB1 ILE 47 HG23 0.00 -0.04 -0.16 -0.04 0.93 0.69 3iqoB1 ILE 47 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 3iqoB1 LYS 48 H 0.00 0.09 0.15 -0.55 8.42 8.11 3iqoB1 LYS 48 HA 0.00 0.26 0.91 -0.75 4.32 4.73 3iqoB1 LYS 48 HB2 0.00 0.00 -0.04 -0.04 1.87 1.79 3iqoB1 LYS 48 HB3 0.00 0.00 0.12 -0.04 1.79 1.87 3iqoB1 LYS 48 HG2 0.00 0.07 -0.17 -0.04 1.46 1.32 3iqoB1 LYS 48 HG3 0.00 0.01 -0.49 -0.04 1.46 0.94 3iqoB1 LYS 48 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 3iqoB1 LYS 48 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 3iqoB1 LYS 48 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 3iqoB1 LYS 48 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.87 3iqoB1 GLU 49 H 0.00 0.10 0.13 -0.55 8.60 8.29 3iqoB1 GLU 49 HA 0.00 0.27 0.93 -0.75 4.29 4.74 3iqoB1 GLU 49 HB2 0.00 -0.07 0.12 -0.04 2.09 2.10 3iqoB1 GLU 49 HB3 0.00 -0.06 0.09 -0.04 1.99 1.98 3iqoB1 GLU 49 HG2 0.00 -0.03 -0.33 -0.04 2.34 1.95 3iqoB1 GLU 49 HG3 0.00 0.06 -0.02 -0.04 2.34 2.34 3iqoB1 GLN 50 H -0.00 0.29 0.14 -0.55 8.47 8.35 3iqoB1 GLN 50 HA -0.00 0.09 0.42 -0.75 4.36 4.11 3iqoB1 GLN 50 HB2 -0.00 0.08 0.13 -0.04 2.15 2.31 3iqoB1 GLN 50 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 3iqoB1 GLN 50 HG2 -0.00 0.07 -0.00 -0.04 2.40 2.43 3iqoB1 GLN 50 HG3 -0.00 -0.02 -0.07 -0.04 2.39 2.26 3iqoB1 GLN 50 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.90 3iqoB1 GLN 50 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.63 3iqoB1 GLU 51 H -0.00 0.11 -0.20 -0.55 8.60 7.96 3iqoB1 GLU 51 HA -0.00 0.11 0.31 -0.75 4.29 3.95 3iqoB1 GLU 51 HB2 -0.00 0.04 0.08 -0.04 2.09 2.17 3iqoB1 GLU 51 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.97 3iqoB1 GLU 51 HG2 -0.00 0.01 -0.18 -0.04 2.34 2.12 3iqoB1 GLU 51 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 3iqoB1 VAL 52 H -0.00 0.14 -0.32 -0.55 8.24 7.51 3iqoB1 VAL 52 HA -0.00 0.11 0.47 -0.75 4.13 3.96 3iqoB1 VAL 52 HB 0.00 -0.00 0.15 -0.04 2.12 2.22 3iqoB1 VAL 52 HG13 0.01 0.03 -0.07 -0.04 0.97 0.89 3iqoB1 VAL 52 HG23 0.00 0.00 0.00 -0.04 0.95 0.92 3iqoB1 VAL 53 H -0.01 0.40 -0.04 -0.55 8.24 8.05 3iqoB1 VAL 53 HA -0.02 0.04 0.44 -0.75 4.13 3.84 3iqoB1 VAL 53 HB -0.01 0.12 0.16 -0.04 2.12 2.35 3iqoB1 VAL 53 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.78 3iqoB1 VAL 53 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 3iqoB1 ASP 54 H -0.01 0.56 -0.22 -0.55 8.40 8.19 3iqoB1 ASP 54 HA -0.01 -0.00 0.31 -0.75 4.63 4.17 3iqoB1 ASP 54 HB2 -0.01 0.09 0.13 -0.04 2.71 2.88 3iqoB1 ASP 54 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 3iqoB1 LYS 55 H -0.01 0.38 -0.21 -0.55 8.42 8.03 3iqoB1 LYS 55 HA -0.01 0.04 0.36 -0.75 4.32 3.95 3iqoB1 LYS 55 HB2 -0.01 0.03 0.11 -0.04 1.87 1.97 3iqoB1 LYS 55 HB3 -0.01 0.03 0.16 -0.04 1.79 1.93 3iqoB1 LYS 55 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 3iqoB1 LYS 55 HG3 -0.00 0.01 -0.18 -0.04 1.46 1.24 3iqoB1 LYS 55 HD2 -0.01 -0.05 0.09 -0.04 1.69 1.67 3iqoB1 LYS 55 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 3iqoB1 LYS 55 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 3iqoB1 LYS 55 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 3iqoB1 VAL 56 H -0.03 0.56 -0.11 -0.55 8.24 8.11 3iqoB1 VAL 56 HA -0.06 0.04 0.45 -0.75 4.13 3.81 3iqoB1 VAL 56 HB -0.06 0.06 0.14 -0.04 2.12 2.21 3iqoB1 VAL 56 HG13 -0.20 -0.01 -0.12 -0.04 0.97 0.59 3iqoB1 VAL 56 HG23 -0.01 0.04 0.03 -0.04 0.95 0.96 3iqoB1 MET 57 H -0.05 0.58 -0.13 -0.55 8.47 8.32 3iqoB1 MET 57 HA -0.08 -0.03 0.34 -0.75 4.52 4.00 3iqoB1 MET 57 HB2 -0.04 -0.04 0.06 -0.04 2.15 2.09 3iqoB1 MET 57 HB3 -0.03 0.11 0.11 -0.04 2.03 2.18 3iqoB1 MET 57 HG2 -0.01 0.05 -0.10 -0.04 2.63 2.53 3iqoB1 MET 57 HG3 -0.02 -0.01 -0.29 -0.04 2.56 2.20 3iqoB1 MET 57 HE3 -0.02 0.03 -0.16 -0.04 2.10 1.91 3iqoB1 GLU 58 H -0.03 0.59 -0.15 -0.55 8.60 8.47 3iqoB1 GLU 58 HA -0.01 -0.02 0.36 -0.75 4.29 3.87 3iqoB1 GLU 58 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 3iqoB1 GLU 58 HB3 -0.02 0.10 0.19 -0.04 1.99 2.22 3iqoB1 GLU 58 HG2 -0.01 0.04 -0.23 -0.04 2.34 2.11 3iqoB1 GLU 58 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 3iqoB1 THR 59 H -0.03 0.47 -0.31 -0.55 8.28 7.86 3iqoB1 THR 59 HA -0.01 0.04 0.44 -0.75 4.39 4.09 3iqoB1 THR 59 HB -0.04 0.09 0.17 -0.04 4.32 4.50 3iqoB1 THR 59 HG23 0.00 -0.03 -0.07 -0.04 1.22 1.09 3iqoB1 LEU 60 H -0.07 0.46 -0.11 -0.55 8.37 8.10 3iqoB1 LEU 60 HA -0.03 0.09 0.52 -0.75 4.35 4.17 3iqoB1 LEU 60 HB2 -0.12 0.03 0.02 -0.04 1.64 1.54 3iqoB1 LEU 60 HB3 -0.08 -0.12 0.01 -0.04 1.64 1.40 3iqoB1 LEU 60 HG -0.26 0.20 0.02 -0.04 1.64 1.56 3iqoB1 LEU 60 HD13 -0.81 -0.03 -0.07 -0.04 0.93 -0.02 3iqoB1 LEU 60 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 3iqoB1 ASP 61 H -0.03 0.54 -0.28 -0.55 8.40 8.09 3iqoB1 ASP 61 HA 0.00 -0.04 0.49 -0.75 4.63 4.33 3iqoB1 ASP 61 HB2 -0.01 0.05 -0.04 -0.04 2.71 2.67 3iqoB1 ASP 61 HB3 -0.01 0.14 0.15 -0.04 2.70 2.95 3iqoB1 SER 62 H 0.00 0.32 0.30 -0.55 8.46 8.54 3iqoB1 SER 62 HA -0.00 0.20 0.33 -0.75 4.49 4.26 3iqoB1 SER 62 HB2 0.00 -0.11 0.14 -0.04 3.95 3.95 3iqoB1 SER 62 HB3 0.00 0.01 0.04 -0.04 3.93 3.93 3iqoB1 ASP 63 H 0.01 -0.02 -0.09 -0.55 8.40 7.76 3iqoB1 ASP 63 HA 0.01 0.33 0.96 -0.75 4.63 5.17 3iqoB1 ASP 63 HB2 0.01 0.06 0.17 -0.04 2.71 2.91 3iqoB1 ASP 63 HB3 0.01 0.02 0.03 -0.04 2.70 2.73 3iqoB1 GLY 64 H 0.01 0.21 -0.29 -0.55 8.43 7.81 3iqoB1 GLY 64 HA2 0.00 0.11 0.30 -0.51 4.01 3.91 3iqoB1 GLY 64 HA3 0.01 0.14 0.25 -0.51 4.01 3.89 3iqoB1 ASP 65 H 0.02 0.02 -0.31 -0.55 8.40 7.57 3iqoB1 ASP 65 HA 0.01 0.24 0.60 -0.75 4.63 4.73 3iqoB1 ASP 65 HB2 0.02 0.03 0.13 -0.04 2.71 2.85 3iqoB1 ASP 65 HB3 0.02 0.08 0.02 -0.04 2.70 2.79 3iqoB1 GLY 66 H 0.01 0.06 -0.41 -0.55 8.43 7.54 3iqoB1 GLY 66 HA2 0.00 0.04 0.22 -0.51 4.01 3.76 3iqoB1 GLY 66 HA3 0.01 0.13 0.42 -0.51 4.01 4.06 3iqoB1 GLU 67 H 0.02 0.05 -0.30 -0.55 8.60 7.82 3iqoB1 GLU 67 HA 0.02 0.24 0.84 -0.75 4.29 4.63 3iqoB1 GLU 67 HB2 0.05 -0.07 -0.20 -0.04 2.09 1.82 3iqoB1 GLU 67 HB3 0.04 0.03 -0.21 -0.04 1.99 1.81 3iqoB1 GLU 67 HG2 0.01 0.13 -0.30 -0.04 2.34 2.14 3iqoB1 GLU 67 HG3 0.02 0.10 -0.29 -0.04 2.34 2.13 3iqoB1 CYS 68 H 0.05 0.75 0.25 -0.55 8.50 9.00 3iqoB1 CYS 68 HA 0.07 0.09 0.85 -0.75 4.58 4.83 3iqoB1 CYS 68 HB2 0.02 0.03 -0.04 -0.04 2.97 2.94 3iqoB1 CYS 68 HB3 0.10 -0.02 0.18 -0.04 2.97 3.19 3iqoB1 ASP 69 H 0.10 0.11 0.13 -0.55 8.40 8.20 3iqoB1 ASP 69 HA 0.32 0.34 0.88 -0.75 4.63 5.42 3iqoB1 ASP 69 HB2 0.13 0.01 0.23 -0.04 2.71 3.03 3iqoB1 ASP 69 HB3 0.12 0.07 0.05 -0.04 2.70 2.90 3iqoB1 PHE 70 H 0.08 0.25 0.21 -0.55 8.34 8.33 3iqoB1 PHE 70 HA -0.95 0.14 0.29 -0.75 4.62 3.35 3iqoB1 PHE 70 HB2 -0.65 0.12 0.14 -0.04 3.15 2.73 3iqoB1 PHE 70 HB3 -0.23 -0.01 0.13 -0.04 3.06 2.91 3iqoB1 PHE 70 HD2 -1.03 0.01 -0.05 -0.04 7.28 6.17 3iqoB1 PHE 70 HE2 -0.00 0.08 -0.07 -0.04 7.38 7.35 3iqoB1 PHE 70 HZ 0.06 0.02 -0.11 -0.04 7.32 7.24 3iqoB1 GLN 71 H 0.01 0.09 -0.06 -0.55 8.47 7.96 3iqoB1 GLN 71 HA -0.13 0.12 0.40 -0.75 4.36 4.01 3iqoB1 GLN 71 HB2 0.00 -0.06 0.10 -0.04 2.15 2.16 3iqoB1 GLN 71 HB3 -0.02 0.08 0.03 -0.04 2.02 2.08 3iqoB1 GLN 71 HG2 0.07 -0.05 0.05 -0.04 2.40 2.42 3iqoB1 GLN 71 HG3 0.03 0.04 0.05 -0.04 2.39 2.47 3iqoB1 GLN 71 HE21 0.00 0.05 0.01 -0.04 6.97 6.99 3iqoB1 GLN 71 HE22 -0.03 -0.05 0.08 -0.04 7.69 7.64 3iqoB1 GLU 72 H -0.01 0.00 -0.29 -0.55 8.60 7.76 3iqoB1 GLU 72 HA -0.01 0.11 0.47 -0.75 4.29 4.10 3iqoB1 GLU 72 HB2 0.06 -0.07 0.17 -0.04 2.09 2.22 3iqoB1 GLU 72 HB3 0.03 0.22 0.12 -0.04 1.99 2.32 3iqoB1 GLU 72 HG2 0.01 0.11 0.22 -0.04 2.34 2.64 3iqoB1 GLU 72 HG3 0.02 -0.09 0.09 -0.04 2.34 2.32 3iqoB1 PHE 73 H 0.08 0.56 -0.14 -0.55 8.34 8.29 3iqoB1 PHE 73 HA 0.08 0.03 0.56 -0.75 4.62 4.54 3iqoB1 PHE 73 HB2 0.22 0.01 0.03 -0.04 3.15 3.37 3iqoB1 PHE 73 HB3 -0.42 0.10 0.14 -0.04 3.06 2.83 3iqoB1 PHE 73 HD2 -0.14 0.01 -0.05 -0.04 7.28 7.06 3iqoB1 PHE 73 HE2 0.18 0.05 -0.03 -0.04 7.38 7.54 3iqoB1 PHE 73 HZ 0.14 0.02 -0.04 -0.04 7.32 7.39 3iqoB1 MET 74 H -0.38 0.65 -0.05 -0.55 8.47 8.15 3iqoB1 MET 74 HA -0.44 0.00 0.57 -0.75 4.52 3.90 3iqoB1 MET 74 HB2 -0.26 0.11 0.17 -0.04 2.15 2.13 3iqoB1 MET 74 HB3 -0.19 -0.03 0.01 -0.04 2.03 1.78 3iqoB1 MET 74 HG2 -1.08 0.11 0.05 -0.04 2.63 1.67 3iqoB1 MET 74 HG3 -0.20 -0.02 0.01 -0.04 2.56 2.31 3iqoB1 MET 74 HE3 -0.10 -0.01 0.03 -0.04 2.10 1.98 3iqoB1 ALA 75 H -0.12 0.46 -0.18 -0.55 8.40 8.02 3iqoB1 ALA 75 HA -0.08 0.01 0.54 -0.75 4.34 4.05 3iqoB1 ALA 75 HB3 -0.03 0.05 0.14 -0.04 1.41 1.53 3iqoB1 PHE 76 H 0.03 0.43 -0.17 -0.55 8.34 8.08 3iqoB1 PHE 76 HA -0.11 0.03 0.50 -0.75 4.62 4.29 3iqoB1 PHE 76 HB2 -0.07 0.04 0.16 -0.04 3.15 3.24 3iqoB1 PHE 76 HB3 -0.27 0.19 0.25 -0.04 3.06 3.19 3iqoB1 PHE 76 HD2 -0.04 0.01 0.02 -0.04 7.28 7.22 3iqoB1 PHE 76 HE2 0.02 0.00 -0.05 -0.04 7.38 7.31 3iqoB1 PHE 76 HZ 0.01 0.01 -0.05 -0.04 7.32 7.24 3iqoB1 VAL 77 H -0.39 0.60 -0.05 -0.55 8.24 7.86 3iqoB1 VAL 77 HA -0.51 0.00 0.39 -0.75 4.13 3.26 3iqoB1 VAL 77 HB -0.38 0.10 0.19 -0.04 2.12 2.00 3iqoB1 VAL 77 HG13 -0.21 -0.02 -0.06 -0.04 0.97 0.64 3iqoB1 VAL 77 HG23 -0.82 0.05 0.03 -0.04 0.95 0.16 3iqoB1 ALA 78 H -0.19 0.62 -0.18 -0.55 8.40 8.10 3iqoB1 ALA 78 HA -0.14 -0.05 0.42 -0.75 4.34 3.82 3iqoB1 ALA 78 HB3 -0.09 0.04 0.12 -0.04 1.41 1.43 3iqoB1 MET 79 H -0.11 0.54 -0.20 -0.55 8.47 8.16 3iqoB1 MET 79 HA -0.06 -0.01 0.40 -0.75 4.52 4.10 3iqoB1 MET 79 HB2 -0.05 0.16 0.19 -0.04 2.15 2.41 3iqoB1 MET 79 HB3 -0.02 -0.05 0.02 -0.04 2.03 1.94 3iqoB1 MET 79 HG2 0.00 -0.06 0.05 -0.04 2.63 2.58 3iqoB1 MET 79 HG3 -0.00 0.30 0.15 -0.04 2.56 2.97 3iqoB1 MET 79 HE3 0.04 0.00 -0.13 -0.04 2.10 1.97 3iqoB1 ILE 80 H -0.31 0.54 -0.11 -0.55 8.25 7.83 3iqoB1 ILE 80 HA -0.23 0.07 0.41 -0.75 4.18 3.67 3iqoB1 ILE 80 HB -0.43 0.09 0.16 -0.04 1.89 1.68 3iqoB1 ILE 80 HG12 -0.34 -0.01 -0.01 -0.04 1.49 1.09 3iqoB1 ILE 80 HG13 -0.58 0.08 0.05 -0.04 1.21 0.72 3iqoB1 ILE 80 HG23 -0.50 -0.01 -0.11 -0.04 0.93 0.26 3iqoB1 ILE 80 HD13 -0.96 -0.02 -0.07 -0.04 0.88 -0.21 3iqoB1 THR 81 H -0.23 0.71 -0.02 -0.55 8.28 8.19 3iqoB1 THR 81 HA -0.22 0.00 0.43 -0.75 4.39 3.85 3iqoB1 THR 81 HB -0.13 0.00 0.12 -0.04 4.32 4.27 3iqoB1 THR 81 HG23 -0.09 -0.02 -0.01 -0.04 1.22 1.06 3iqoB1 THR 82 H -0.10 0.68 -0.12 -0.55 8.28 8.19 3iqoB1 THR 82 HA 0.00 0.00 0.43 -0.75 4.39 4.06 3iqoB1 THR 82 HB -0.04 0.00 0.12 -0.04 4.32 4.36 3iqoB1 THR 82 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.16 3iqoB1 ALA 83 H -0.06 0.53 -0.19 -0.55 8.40 8.13 3iqoB1 ALA 83 HA 0.02 0.05 0.50 -0.75 4.34 4.16 3iqoB1 ALA 83 HB3 -0.05 0.05 0.14 -0.04 1.41 1.51 3iqoB1 CYS 84 H -0.09 0.42 -0.14 -0.55 8.50 8.14 3iqoB1 CYS 84 HA 0.09 0.00 0.50 -0.75 4.58 4.41 3iqoB1 CYS 84 HB2 -0.10 0.00 0.19 -0.04 2.97 3.01 3iqoB1 CYS 84 HB3 0.09 0.00 0.03 -0.04 2.97 3.05 3iqoB1 HIS 85 H 0.14 0.59 -0.02 -0.55 8.41 8.57 3iqoB1 HIS 85 HA 0.12 0.02 0.46 -0.75 4.63 4.48 3iqoB1 HIS 85 HB2 0.01 -0.04 0.12 -0.04 3.26 3.30 3iqoB1 HIS 85 HB3 0.01 0.04 0.19 -0.04 3.20 3.40 3iqoB1 HIS 85 HD2 0.02 -0.04 0.02 -0.04 6.97 6.92 3iqoB1 HIS 85 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.65 3iqoB1 GLU 86 H 0.13 0.51 -0.15 -0.55 8.60 8.56 3iqoB1 GLU 86 HA -0.04 0.02 0.38 -0.75 4.29 3.90 3iqoB1 GLU 86 HB2 0.08 0.07 0.15 -0.04 2.09 2.34 3iqoB1 GLU 86 HB3 0.06 0.06 0.09 -0.04 1.99 2.16 3iqoB1 GLU 86 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.27 3iqoB1 GLU 86 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 3iqoB1 PHE 87 H 0.19 0.27 -0.34 -0.55 8.34 7.90 3iqoB1 PHE 87 HA -0.14 -0.03 0.37 -0.75 4.62 4.07 3iqoB1 PHE 87 HB2 -0.09 0.05 0.15 -0.04 3.15 3.22 3iqoB1 PHE 87 HB3 -0.14 0.11 0.16 -0.04 3.06 3.15 3iqoB1 PHE 87 HD2 -1.04 0.01 -0.09 -0.04 7.28 6.12 3iqoB1 PHE 87 HE2 -0.32 -0.03 -0.01 -0.04 7.38 6.97 3iqoB1 PHE 87 HZ -0.13 -0.03 -0.00 -0.04 7.32 7.12 3iqoB1 PHE 88 H 0.24 0.36 -0.31 -0.55 8.34 8.08 3iqoB1 PHE 88 HA -0.04 0.15 0.55 -0.75 4.62 4.53 3iqoB1 PHE 88 HB2 0.04 0.07 0.10 -0.04 3.15 3.33 3iqoB1 PHE 88 HB3 0.02 -0.06 0.07 -0.04 3.06 3.05 3iqoB1 PHE 88 HD2 0.13 0.14 0.02 -0.04 7.28 7.54 3iqoB1 PHE 88 HE2 0.13 -0.03 -0.01 -0.04 7.38 7.42 3iqoB1 PHE 88 HZ 0.16 -0.02 -0.02 -0.04 7.32 7.40