============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 1 1.000 26.948 51.570 35.521 -99.200 -91.000 HIS 24 0.900 32.572 63.421 10.727 -99.200 -91.000 PHE 33 1.000 32.518 53.213 30.046 -99.200 -91.000 HIS 36 0.900 32.997 63.881 30.142 -99.200 -91.000 TYR 53 0.840 40.176 57.725 4.101 -99.200 -91.000 PHE 67 1.000 24.666 54.108 15.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8fB1 PHE 9 HA 0.03 -0.14 0.26 -0.75 4.62 4.02 1i8fB1 PHE 9 HB2 0.03 0.05 0.06 -0.04 3.15 3.25 1i8fB1 PHE 9 HB3 0.02 0.06 -0.07 -0.04 3.06 3.02 1i8fB1 PHE 9 HD2 0.04 0.01 -0.03 -0.04 7.28 7.25 1i8fB1 PHE 9 HE2 0.07 0.06 -0.12 -0.04 7.38 7.34 1i8fB1 PHE 9 HZ 0.11 0.08 -0.06 -0.04 7.32 7.41 1i8fB1 ALA 10 H 0.12 0.26 0.12 -0.55 8.40 8.35 1i8fB1 ALA 10 HA 0.12 0.13 0.58 -0.75 4.34 4.42 1i8fB1 ALA 10 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1i8fB1 THR 11 H -0.01 0.00 -0.24 -0.55 8.28 7.49 1i8fB1 THR 11 HA -0.01 0.30 0.97 -0.75 4.39 4.90 1i8fB1 THR 11 HB -0.02 0.08 0.01 -0.04 4.32 4.34 1i8fB1 THR 11 HG23 0.00 0.00 -0.08 -0.04 1.22 1.11 1i8fB1 LEU 12 H -0.09 0.05 0.08 -0.55 8.37 7.87 1i8fB1 LEU 12 HA -0.12 0.25 0.73 -0.75 4.35 4.47 1i8fB1 LEU 12 HB2 -0.15 -0.02 0.10 -0.04 1.64 1.53 1i8fB1 LEU 12 HB3 -0.16 0.05 0.01 -0.04 1.64 1.50 1i8fB1 LEU 12 HG -0.05 -0.09 0.00 -0.04 1.64 1.46 1i8fB1 LEU 12 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.85 1i8fB1 LEU 12 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.78 1i8fB1 GLY 13 H -0.30 0.00 0.00 -0.55 8.43 7.58 1i8fB1 GLY 13 HA2 -0.53 0.05 0.26 -0.51 4.01 3.28 1i8fB1 GLY 13 HA3 -1.25 0.07 0.34 -0.51 4.01 2.66 1i8fB1 ALA 14 H -0.05 0.57 -0.08 -0.55 8.40 8.29 1i8fB1 ALA 14 HA 0.23 0.03 0.40 -0.75 4.34 4.25 1i8fB1 ALA 14 HB3 0.12 0.03 0.03 -0.04 1.41 1.54 1i8fB1 THR 15 H -0.06 0.20 -0.36 -0.55 8.28 7.51 1i8fB1 THR 15 HA -0.02 0.06 0.32 -0.75 4.39 3.99 1i8fB1 THR 15 HB -0.09 0.10 0.09 -0.04 4.32 4.39 1i8fB1 THR 15 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.05 1i8fB1 LEU 16 H -0.26 0.51 -0.15 -0.55 8.37 7.93 1i8fB1 LEU 16 HA -0.26 0.05 0.33 -0.75 4.35 3.72 1i8fB1 LEU 16 HB2 -0.95 0.08 0.06 -0.04 1.64 0.79 1i8fB1 LEU 16 HB3 -1.97 -0.05 -0.11 -0.04 1.64 -0.53 1i8fB1 LEU 16 HG -0.46 -0.02 -0.07 -0.04 1.64 1.05 1i8fB1 LEU 16 HD13 -0.26 0.09 -0.01 -0.04 0.93 0.71 1i8fB1 LEU 16 HD23 -0.71 -0.03 -0.12 -0.04 0.89 -0.00 1i8fB1 GLN 17 H -0.04 0.65 -0.11 -0.55 8.47 8.43 1i8fB1 GLN 17 HA 0.37 -0.02 0.39 -0.75 4.36 4.35 1i8fB1 GLN 17 HB2 0.32 0.07 0.12 -0.04 2.15 2.63 1i8fB1 GLN 17 HB3 0.20 0.08 0.12 -0.04 2.02 2.38 1i8fB1 GLN 17 HG2 0.17 0.01 -0.00 -0.04 2.40 2.53 1i8fB1 GLN 17 HG3 0.26 -0.05 0.04 -0.04 2.39 2.60 1i8fB1 GLN 17 HE21 0.15 -0.04 -0.02 -0.04 6.97 7.03 1i8fB1 GLN 17 HE22 0.20 -0.01 -0.01 -0.04 7.69 7.83 1i8fB1 ASP 18 H 0.04 0.59 -0.22 -0.55 8.40 8.26 1i8fB1 ASP 18 HA 0.06 0.04 0.44 -0.75 4.63 4.42 1i8fB1 ASP 18 HB2 0.05 -0.04 0.08 -0.04 2.71 2.76 1i8fB1 ASP 18 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 1i8fB1 SER 19 H 0.02 0.30 -0.59 -0.55 8.46 7.64 1i8fB1 SER 19 HA 0.02 0.14 0.82 -0.75 4.49 4.72 1i8fB1 SER 19 HB2 -0.03 0.00 0.04 -0.04 3.95 3.93 1i8fB1 SER 19 HB3 0.00 -0.12 0.04 -0.04 3.93 3.82 1i8fB1 ILE 20 H 0.09 0.33 -0.18 -0.55 8.25 7.93 1i8fB1 ILE 20 HA 0.08 0.13 0.47 -0.75 4.18 4.11 1i8fB1 ILE 20 HB 0.08 0.05 0.14 -0.04 1.89 2.12 1i8fB1 ILE 20 HG12 0.23 0.19 0.11 -0.04 1.49 1.98 1i8fB1 ILE 20 HG13 0.14 -0.09 0.05 -0.04 1.21 1.27 1i8fB1 ILE 20 HG23 0.05 -0.01 -0.03 -0.04 0.93 0.90 1i8fB1 ILE 20 HD13 0.22 0.02 -0.28 -0.04 0.88 0.79 1i8fB1 GLY 21 H 0.04 0.66 0.34 -0.55 8.43 8.92 1i8fB1 GLY 21 HA2 0.03 -0.09 0.32 -0.51 4.01 3.75 1i8fB1 GLY 21 HA3 0.03 0.08 0.54 -0.51 4.01 4.15 1i8fB1 LYS 22 H 0.03 0.68 -0.19 -0.55 8.42 8.38 1i8fB1 LYS 22 HA 0.02 0.12 0.96 -0.75 4.32 4.67 1i8fB1 LYS 22 HB2 0.02 0.06 0.02 -0.04 1.87 1.93 1i8fB1 LYS 22 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 1i8fB1 LYS 22 HG2 0.02 -0.06 -0.12 -0.04 1.46 1.25 1i8fB1 LYS 22 HG3 0.02 0.16 -0.26 -0.04 1.46 1.34 1i8fB1 LYS 22 HD2 0.02 0.00 0.05 -0.04 1.69 1.72 1i8fB1 LYS 22 HD3 0.01 -0.08 0.01 -0.04 1.68 1.58 1i8fB1 LYS 22 HE2 0.02 0.26 0.08 -0.04 2.99 3.31 1i8fB1 LYS 22 HE3 0.02 -0.08 0.05 -0.04 2.99 2.94 1i8fB1 GLN 23 H 0.02 0.14 0.20 -0.55 8.47 8.27 1i8fB1 GLN 23 HA 0.02 0.13 0.42 -0.75 4.36 4.17 1i8fB1 GLN 23 HB2 0.01 -0.01 0.12 -0.04 2.15 2.24 1i8fB1 GLN 23 HB3 0.02 0.02 0.22 -0.04 2.02 2.23 1i8fB1 GLN 23 HG2 0.02 0.00 -0.02 -0.04 2.40 2.36 1i8fB1 GLN 23 HG3 0.02 0.01 -0.15 -0.04 2.39 2.22 1i8fB1 GLN 23 HE21 0.02 0.04 -0.10 -0.04 6.97 6.88 1i8fB1 GLN 23 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.59 1i8fB1 VAL 24 H 0.02 0.67 0.48 -0.55 8.24 8.86 1i8fB1 VAL 24 HA 0.03 0.16 0.96 -0.75 4.13 4.52 1i8fB1 VAL 24 HB 0.02 -0.01 -0.14 -0.04 2.12 1.95 1i8fB1 VAL 24 HG13 0.01 0.03 -0.18 -0.04 0.97 0.78 1i8fB1 VAL 24 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 1i8fB1 LEU 25 H 0.07 0.72 0.29 -0.55 8.37 8.90 1i8fB1 LEU 25 HA 0.04 0.18 0.88 -0.75 4.35 4.69 1i8fB1 LEU 25 HB2 0.08 -0.01 0.06 -0.04 1.64 1.73 1i8fB1 LEU 25 HB3 0.15 0.05 0.18 -0.04 1.64 1.97 1i8fB1 LEU 25 HG 0.18 -0.04 -0.28 -0.04 1.64 1.46 1i8fB1 LEU 25 HD13 0.04 0.03 -0.01 -0.04 0.93 0.96 1i8fB1 LEU 25 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.97 1i8fB1 VAL 26 H -0.03 0.80 0.37 -0.55 8.24 8.83 1i8fB1 VAL 26 HA -0.13 0.31 1.09 -0.75 4.13 4.64 1i8fB1 VAL 26 HB -0.06 -0.07 0.02 -0.04 2.12 1.98 1i8fB1 VAL 26 HG13 -0.10 0.01 -0.14 -0.04 0.97 0.70 1i8fB1 VAL 26 HG23 -0.02 -0.01 -0.29 -0.04 0.95 0.59 1i8fB1 LYS 27 H -0.70 0.38 0.32 -0.55 8.42 7.87 1i8fB1 LYS 27 HA -0.21 0.30 1.14 -0.75 4.32 4.79 1i8fB1 LYS 27 HB2 -1.29 -0.07 0.13 -0.04 1.87 0.60 1i8fB1 LYS 27 HB3 -0.31 0.05 0.09 -0.04 1.79 1.58 1i8fB1 LYS 27 HG2 -0.14 0.09 0.12 -0.04 1.46 1.48 1i8fB1 LYS 27 HG3 -0.28 -0.07 -0.18 -0.04 1.46 0.89 1i8fB1 LYS 27 HD2 0.16 -0.02 -0.05 -0.04 1.69 1.74 1i8fB1 LYS 27 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.59 1i8fB1 LYS 27 HE2 0.02 0.01 -0.06 -0.04 2.99 2.93 1i8fB1 LYS 27 HE3 0.12 -0.02 -0.07 -0.04 2.99 2.99 1i8fB1 LEU 28 H -0.07 0.64 0.32 -0.55 8.37 8.72 1i8fB1 LEU 28 HA -0.08 0.20 1.05 -0.75 4.35 4.77 1i8fB1 LEU 28 HB2 0.04 0.00 -0.00 -0.04 1.64 1.64 1i8fB1 LEU 28 HB3 -0.03 -0.00 0.10 -0.04 1.64 1.66 1i8fB1 LEU 28 HG -0.05 0.01 -0.27 -0.04 1.64 1.29 1i8fB1 LEU 28 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1i8fB1 LEU 28 HD23 -0.08 0.01 -0.32 -0.04 0.89 0.46 1i8fB1 ARG 29 H -0.01 0.45 0.27 -0.55 8.46 8.62 1i8fB1 ARG 29 HA 0.00 0.01 0.44 -0.75 4.34 4.05 1i8fB1 ARG 29 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 1i8fB1 ARG 29 HB3 0.02 -0.04 0.08 -0.04 1.80 1.81 1i8fB1 ARG 29 HG2 -0.01 0.16 0.16 -0.04 1.67 1.94 1i8fB1 ARG 29 HG3 0.00 -0.00 0.07 -0.04 1.67 1.69 1i8fB1 ARG 29 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 1i8fB1 ARG 29 HD3 0.00 0.08 0.00 -0.04 3.22 3.26 1i8fB1 ASP 30 H 0.02 0.12 0.20 -0.55 8.40 8.19 1i8fB1 ASP 30 HA -0.00 0.01 0.38 -0.75 4.63 4.27 1i8fB1 ASP 30 HB2 0.25 0.21 0.06 -0.04 2.71 3.18 1i8fB1 ASP 30 HB3 0.06 0.00 0.21 -0.04 2.70 2.93 1i8fB1 SER 31 H -0.02 0.08 -0.13 -0.55 8.46 7.84 1i8fB1 SER 31 HA -0.06 0.04 0.28 -0.75 4.49 4.00 1i8fB1 SER 31 HB2 -0.17 0.20 -0.21 -0.04 3.95 3.73 1i8fB1 SER 31 HB3 -0.10 -0.03 0.18 -0.04 3.93 3.94 1i8fB1 HIS 32 H 0.03 0.29 -0.23 -0.55 8.41 7.96 1i8fB1 HIS 32 HA -0.04 0.12 0.69 -0.75 4.63 4.64 1i8fB1 HIS 32 HB2 -0.06 -0.04 0.03 -0.04 3.26 3.15 1i8fB1 HIS 32 HB3 -0.05 -0.02 -0.05 -0.04 3.20 3.04 1i8fB1 HIS 32 HD2 -0.06 -0.02 -0.01 -0.04 6.97 6.84 1i8fB1 HIS 32 HE1 -0.03 -0.06 0.01 -0.04 7.75 7.62 1i8fB1 GLU 33 H 0.02 0.28 0.30 -0.55 8.60 8.65 1i8fB1 GLU 33 HA -0.04 0.20 1.01 -0.75 4.29 4.70 1i8fB1 GLU 33 HB2 -0.01 0.02 -0.04 -0.04 2.09 2.01 1i8fB1 GLU 33 HB3 0.01 0.07 0.25 -0.04 1.99 2.27 1i8fB1 GLU 33 HG2 0.01 -0.01 -0.18 -0.04 2.34 2.12 1i8fB1 GLU 33 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 1i8fB1 ILE 34 H -0.03 0.69 0.40 -0.55 8.25 8.75 1i8fB1 ILE 34 HA 0.01 0.26 1.10 -0.75 4.18 4.80 1i8fB1 ILE 34 HB -0.03 0.03 0.04 -0.04 1.89 1.88 1i8fB1 ILE 34 HG12 0.00 0.03 -0.10 -0.04 1.49 1.38 1i8fB1 ILE 34 HG13 0.01 -0.12 -0.65 -0.04 1.21 0.41 1i8fB1 ILE 34 HG23 -0.01 -0.00 -0.19 -0.04 0.93 0.69 1i8fB1 ILE 34 HD13 -0.04 -0.01 -0.17 -0.04 0.88 0.62 1i8fB1 ARG 35 H 0.02 0.61 0.43 -0.55 8.46 8.96 1i8fB1 ARG 35 HA 0.01 0.37 1.10 -0.75 4.34 5.07 1i8fB1 ARG 35 HB2 0.02 -0.05 0.08 -0.04 1.90 1.92 1i8fB1 ARG 35 HB3 0.02 0.02 0.06 -0.04 1.80 1.86 1i8fB1 ARG 35 HG2 0.03 0.04 0.02 -0.04 1.67 1.71 1i8fB1 ARG 35 HG3 0.03 -0.09 -0.30 -0.04 1.67 1.26 1i8fB1 ARG 35 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.10 1i8fB1 ARG 35 HD3 0.03 0.02 -0.07 -0.04 3.22 3.16 1i8fB1 GLY 36 H 0.01 0.56 0.37 -0.55 8.43 8.82 1i8fB1 GLY 36 HA2 0.01 0.22 0.38 -0.51 4.01 4.12 1i8fB1 GLY 36 HA3 0.01 -0.04 0.28 -0.51 4.01 3.76 1i8fB1 ILE 37 H 0.01 0.70 0.25 -0.55 8.25 8.66 1i8fB1 ILE 37 HA 0.02 0.19 0.49 -0.75 4.18 4.12 1i8fB1 ILE 37 HB 0.02 -0.15 0.09 -0.04 1.89 1.81 1i8fB1 ILE 37 HG12 0.01 0.06 -0.02 -0.04 1.49 1.50 1i8fB1 ILE 37 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.10 1i8fB1 ILE 37 HG23 0.02 0.02 -0.38 -0.04 0.93 0.55 1i8fB1 ILE 37 HD13 0.01 0.02 -0.17 -0.04 0.88 0.70 1i8fB1 LEU 38 H 0.02 0.75 0.25 -0.55 8.37 8.85 1i8fB1 LEU 38 HA 0.03 0.08 0.60 -0.75 4.35 4.32 1i8fB1 LEU 38 HB2 0.02 -0.00 0.06 -0.04 1.64 1.67 1i8fB1 LEU 38 HB3 0.04 0.19 0.11 -0.04 1.64 1.94 1i8fB1 LEU 38 HG 0.13 -0.06 -0.38 -0.04 1.64 1.29 1i8fB1 LEU 38 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 1i8fB1 LEU 38 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.66 1i8fB1 ARG 39 H 0.04 0.64 0.45 -0.55 8.46 9.04 1i8fB1 ARG 39 HA 0.04 0.12 0.89 -0.75 4.34 4.64 1i8fB1 ARG 39 HB2 0.02 -0.01 0.01 -0.04 1.90 1.88 1i8fB1 ARG 39 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 1i8fB1 SER 40 H 0.06 0.32 0.32 -0.55 8.46 8.62 1i8fB1 SER 40 HA 0.02 0.17 0.45 -0.75 4.49 4.37 1i8fB1 SER 40 HB2 -0.02 -0.08 -0.08 -0.04 3.95 3.73 1i8fB1 SER 40 HB3 -0.09 0.02 0.15 -0.04 3.93 3.97 1i8fB1 PHE 41 H -0.33 0.38 0.23 -0.55 8.34 8.07 1i8fB1 PHE 41 HA -0.04 0.29 0.65 -0.75 4.62 4.77 1i8fB1 PHE 41 HB2 -0.04 0.00 0.05 -0.04 3.15 3.12 1i8fB1 PHE 41 HB3 -0.02 0.06 -0.14 -0.04 3.06 2.91 1i8fB1 PHE 41 HD2 -0.02 0.08 -0.29 -0.04 7.28 7.00 1i8fB1 PHE 41 HE2 -0.04 0.05 -0.27 -0.04 7.38 7.08 1i8fB1 PHE 41 HZ -0.01 0.02 -0.09 -0.04 7.32 7.20 1i8fB1 ASP 42 H 0.13 0.28 0.18 -0.55 8.40 8.45 1i8fB1 ASP 42 HA -0.05 0.30 0.93 -0.75 4.63 5.05 1i8fB1 ASP 42 HB2 0.06 -0.04 0.20 -0.04 2.71 2.89 1i8fB1 ASP 42 HB3 -0.02 0.10 -0.10 -0.04 2.70 2.64 1i8fB1 GLN 43 H 0.15 0.18 0.17 -0.55 8.47 8.43 1i8fB1 GLN 43 HA 0.13 0.13 0.39 -0.75 4.36 4.25 1i8fB1 GLN 43 HB2 0.06 0.06 0.06 -0.04 2.15 2.29 1i8fB1 GLN 43 HB3 0.08 0.04 0.15 -0.04 2.02 2.24 1i8fB1 GLN 43 HG2 0.00 0.06 0.05 -0.04 2.40 2.48 1i8fB1 GLN 43 HG3 0.28 -0.15 0.13 -0.04 2.39 2.62 1i8fB1 GLN 43 HE21 -0.11 0.02 -0.16 -0.04 6.97 6.67 1i8fB1 GLN 43 HE22 0.02 0.03 -0.41 -0.04 7.69 7.29 1i8fB1 HIS 44 H 0.78 0.01 -0.17 -0.55 8.41 8.48 1i8fB1 HIS 44 HA 0.02 0.37 0.97 -0.75 4.63 5.23 1i8fB1 HIS 44 HB2 0.01 -0.02 0.18 -0.04 3.26 3.39 1i8fB1 HIS 44 HB3 0.01 0.08 0.05 -0.04 3.20 3.30 1i8fB1 HIS 44 HD2 0.00 0.02 0.01 -0.04 6.97 6.96 1i8fB1 HIS 44 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 1i8fB1 VAL 45 H 0.11 0.46 -0.42 -0.55 8.24 7.84 1i8fB1 VAL 45 HA 0.04 0.11 0.23 -0.75 4.13 3.75 1i8fB1 VAL 45 HB 0.00 0.14 0.24 -0.04 2.12 2.46 1i8fB1 VAL 45 HG13 -0.05 -0.00 0.04 -0.04 0.97 0.92 1i8fB1 VAL 45 HG23 0.01 -0.02 -0.31 -0.04 0.95 0.58 1i8fB1 ASN 46 H -0.15 -0.10 -0.23 -0.55 8.53 7.50 1i8fB1 ASN 46 HA -0.09 0.17 0.70 -0.75 4.76 4.79 1i8fB1 ASN 46 HB2 -0.23 -0.09 0.04 -0.04 2.88 2.56 1i8fB1 ASN 46 HB3 -0.14 0.13 0.00 -0.04 2.79 2.74 1i8fB1 ASN 46 HD21 -0.15 0.11 0.05 -0.04 7.03 6.99 1i8fB1 ASN 46 HD22 -0.12 -0.31 0.27 -0.04 7.74 7.53 1i8fB1 LEU 47 H -0.03 0.56 0.32 -0.55 8.37 8.67 1i8fB1 LEU 47 HA 0.06 0.25 1.07 -0.75 4.35 4.97 1i8fB1 LEU 47 HB2 -0.01 -0.08 -0.07 -0.04 1.64 1.44 1i8fB1 LEU 47 HB3 0.02 0.06 -0.05 -0.04 1.64 1.64 1i8fB1 LEU 47 HG -0.02 0.14 -0.14 -0.04 1.64 1.58 1i8fB1 LEU 47 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1i8fB1 LEU 47 HD23 0.01 0.00 -0.25 -0.04 0.89 0.61 1i8fB1 LEU 48 H 0.05 0.68 0.30 -0.55 8.37 8.84 1i8fB1 LEU 48 HA 0.00 0.26 1.02 -0.75 4.35 4.88 1i8fB1 LEU 48 HB2 -0.00 -0.01 -0.03 -0.04 1.64 1.56 1i8fB1 LEU 48 HB3 0.02 -0.15 0.20 -0.04 1.64 1.67 1i8fB1 LEU 48 HG 0.01 -0.01 -0.31 -0.04 1.64 1.29 1i8fB1 LEU 48 HD13 -0.00 0.03 -0.04 -0.04 0.93 0.88 1i8fB1 LEU 48 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.74 1i8fB1 LEU 49 H 0.00 0.66 0.30 -0.55 8.37 8.79 1i8fB1 LEU 49 HA 0.02 0.37 0.96 -0.75 4.35 4.94 1i8fB1 LEU 49 HB2 0.00 -0.05 0.02 -0.04 1.64 1.57 1i8fB1 LEU 49 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.52 1i8fB1 LEU 49 HG -0.00 -0.05 -0.35 -0.04 1.64 1.20 1i8fB1 LEU 49 HD13 -0.01 -0.00 -0.27 -0.04 0.93 0.61 1i8fB1 LEU 49 HD23 0.01 0.04 -0.34 -0.04 0.89 0.56 1i8fB1 GLU 50 H 0.01 0.58 0.32 -0.55 8.60 8.97 1i8fB1 GLU 50 HA 0.01 0.12 0.85 -0.75 4.29 4.51 1i8fB1 GLU 50 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 1i8fB1 GLU 50 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 1i8fB1 GLU 50 HG2 0.01 0.03 -0.03 -0.04 2.34 2.32 1i8fB1 GLU 50 HG3 0.01 -0.03 0.03 -0.04 2.34 2.32 1i8fB1 ASP 51 H 0.01 0.08 0.03 -0.55 8.40 7.97 1i8fB1 ASP 51 HA 0.01 -0.03 0.39 -0.75 4.63 4.25 1i8fB1 ASP 51 HB2 0.01 0.12 -0.12 -0.04 2.71 2.68 1i8fB1 ASP 51 HB3 0.01 0.02 0.27 -0.04 2.70 2.96 1i8fB1 ALA 52 H 0.01 0.72 -0.10 -0.55 8.40 8.48 1i8fB1 ALA 52 HA 0.01 0.30 0.77 -0.75 4.34 4.68 1i8fB1 ALA 52 HB3 0.01 -0.03 -0.11 -0.04 1.41 1.24 1i8fB1 GLU 53 H 0.02 0.63 0.43 -0.55 8.60 9.13 1i8fB1 GLU 53 HA 0.05 0.14 0.88 -0.75 4.29 4.59 1i8fB1 GLU 53 HB2 0.05 -0.00 -0.13 -0.04 2.09 1.96 1i8fB1 GLU 53 HB3 0.03 0.01 -0.24 -0.04 1.99 1.75 1i8fB1 GLU 53 HG2 0.03 0.11 0.13 -0.04 2.34 2.56 1i8fB1 GLU 53 HG3 0.04 -0.03 -0.22 -0.04 2.34 2.08 1i8fB1 GLU 54 H 0.09 0.60 0.34 -0.55 8.60 9.09 1i8fB1 GLU 54 HA 0.04 0.23 1.08 -0.75 4.29 4.88 1i8fB1 GLU 54 HB2 0.05 -0.03 0.18 -0.04 2.09 2.25 1i8fB1 GLU 54 HB3 0.01 0.04 -0.02 -0.04 1.99 1.99 1i8fB1 GLU 54 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 1i8fB1 GLU 54 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.22 1i8fB1 ILE 55 H 0.04 0.71 0.31 -0.55 8.25 8.77 1i8fB1 ILE 55 HA 0.10 0.31 0.91 -0.75 4.18 4.75 1i8fB1 ILE 55 HB 0.03 -0.01 0.12 -0.04 1.89 1.99 1i8fB1 ILE 55 HG12 0.04 0.00 -0.15 -0.04 1.49 1.34 1i8fB1 ILE 55 HG13 0.05 0.02 -0.30 -0.04 1.21 0.94 1i8fB1 ILE 55 HG23 0.04 -0.03 -0.23 -0.04 0.93 0.68 1i8fB1 ILE 55 HD13 0.03 0.01 -0.21 -0.04 0.88 0.67 1i8fB1 ILE 56 H 0.18 0.79 0.23 -0.55 8.25 8.89 1i8fB1 ILE 56 HA 0.00 0.17 0.99 -0.75 4.18 4.59 1i8fB1 ILE 56 HB 0.05 0.02 0.06 -0.04 1.89 1.98 1i8fB1 ILE 56 HG12 -0.07 0.07 -0.11 -0.04 1.49 1.34 1i8fB1 ILE 56 HG13 -0.04 -0.08 -0.53 -0.04 1.21 0.52 1i8fB1 ILE 56 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.75 1i8fB1 ILE 56 HD13 -0.47 -0.00 -0.06 -0.04 0.88 0.31 1i8fB1 ASP 57 H 0.01 0.21 0.14 -0.55 8.40 8.21 1i8fB1 ASP 57 HA 0.02 0.04 0.34 -0.75 4.63 4.27 1i8fB1 ASP 57 HB2 0.06 0.13 -0.06 -0.04 2.71 2.80 1i8fB1 ASP 57 HB3 0.03 0.02 0.21 -0.04 2.70 2.92 1i8fB1 GLY 58 H 0.03 0.06 -0.29 -0.55 8.43 7.68 1i8fB1 GLY 58 HA2 0.03 -0.01 0.21 -0.51 4.01 3.73 1i8fB1 GLY 58 HA3 0.02 0.09 0.36 -0.51 4.01 3.96 1i8fB1 ASN 59 H 0.10 0.55 -0.51 -0.55 8.53 8.12 1i8fB1 ASN 59 HA -0.00 0.18 0.98 -0.75 4.76 5.16 1i8fB1 ASN 59 HB2 0.16 0.03 0.02 -0.04 2.88 3.05 1i8fB1 ASN 59 HB3 -0.15 -0.02 0.01 -0.04 2.79 2.58 1i8fB1 ASN 59 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.91 1i8fB1 ASN 59 HD22 -0.03 -0.00 -0.03 -0.04 7.74 7.64 1i8fB1 VAL 60 H -0.06 0.16 0.16 -0.55 8.24 7.95 1i8fB1 VAL 60 HA 0.10 0.31 0.92 -0.75 4.13 4.70 1i8fB1 VAL 60 HB -0.03 -0.02 0.14 -0.04 2.12 2.17 1i8fB1 VAL 60 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 1i8fB1 VAL 60 HG23 0.02 0.01 -0.12 -0.04 0.95 0.81 1i8fB1 TYR 61 H 0.26 0.79 0.35 -0.55 8.29 9.14 1i8fB1 TYR 61 HA 0.00 0.16 0.98 -0.75 4.56 4.95 1i8fB1 TYR 61 HB2 0.01 -0.06 0.22 -0.04 3.06 3.18 1i8fB1 TYR 61 HB3 0.01 0.04 0.02 -0.04 2.98 3.01 1i8fB1 TYR 61 HD2 0.01 0.08 -0.09 -0.04 7.15 7.11 1i8fB1 TYR 61 HE2 0.00 0.04 -0.05 -0.04 6.85 6.81 1i8fB1 LYS 62 H 0.03 0.17 0.10 -0.55 8.42 8.16 1i8fB1 LYS 62 HA 0.04 0.09 0.62 -0.75 4.32 4.31 1i8fB1 LYS 62 HB2 0.01 -0.01 0.14 -0.04 1.87 1.97 1i8fB1 LYS 62 HB3 0.02 -0.02 -0.00 -0.04 1.79 1.75 1i8fB1 LYS 62 HG2 0.00 -0.00 -0.02 -0.04 1.46 1.39 1i8fB1 LYS 62 HG3 0.00 0.00 0.00 -0.04 1.46 1.43 1i8fB1 LYS 62 HD2 0.03 -0.04 -0.13 -0.04 1.69 1.51 1i8fB1 LYS 62 HD3 0.01 0.00 -0.08 -0.04 1.68 1.57 1i8fB1 LYS 62 HE2 0.01 -0.07 -0.04 -0.04 2.99 2.86 1i8fB1 LYS 62 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1i8fB1 ARG 63 H 0.03 0.72 0.41 -0.55 8.46 9.07 1i8fB1 ARG 63 HA 0.03 0.23 1.06 -0.75 4.34 4.91 1i8fB1 ARG 63 HB2 0.02 0.01 -0.24 -0.04 1.90 1.65 1i8fB1 ARG 63 HB3 0.01 -0.01 -0.08 -0.04 1.80 1.68 1i8fB1 ARG 63 HG2 0.05 0.08 -0.20 -0.04 1.67 1.56 1i8fB1 ARG 63 HG3 0.01 -0.04 -0.14 -0.04 1.67 1.46 1i8fB1 ARG 63 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 1i8fB1 ARG 63 HD3 0.06 0.20 -0.26 -0.04 3.22 3.19 1i8fB1 GLY 64 H 0.02 0.30 0.16 -0.55 8.43 8.36 1i8fB1 GLY 64 HA2 0.01 -0.07 0.41 -0.51 4.01 3.85 1i8fB1 GLY 64 HA3 0.01 0.17 0.79 -0.51 4.01 4.47 1i8fB1 THR 65 H 0.00 0.19 0.23 -0.55 8.28 8.15 1i8fB1 THR 65 HA 0.00 0.17 0.72 -0.75 4.39 4.53 1i8fB1 THR 65 HB 0.00 0.01 0.18 -0.04 4.32 4.46 1i8fB1 THR 65 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.06 1i8fB1 MET 66 H -0.00 0.68 0.33 -0.55 8.47 8.93 1i8fB1 MET 66 HA -0.01 0.17 0.90 -0.75 4.52 4.83 1i8fB1 MET 66 HB2 -0.01 0.04 -0.39 -0.04 2.15 1.76 1i8fB1 MET 66 HB3 -0.01 -0.07 -0.04 -0.04 2.03 1.87 1i8fB1 MET 66 HG2 -0.02 0.01 -0.49 -0.04 2.63 2.09 1i8fB1 MET 66 HG3 -0.02 0.03 -0.08 -0.04 2.56 2.45 1i8fB1 MET 66 HE3 -0.01 0.00 -0.22 -0.04 2.10 1.84 1i8fB1 VAL 67 H -0.02 0.19 0.14 -0.55 8.24 8.01 1i8fB1 VAL 67 HA -0.02 0.33 1.07 -0.75 4.13 4.76 1i8fB1 VAL 67 HB -0.02 -0.02 0.12 -0.04 2.12 2.15 1i8fB1 VAL 67 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 1i8fB1 VAL 67 HG23 -0.02 -0.00 -0.06 -0.04 0.95 0.83 1i8fB1 VAL 68 H -0.03 0.63 0.25 -0.55 8.24 8.54 1i8fB1 VAL 68 HA -0.05 0.17 0.85 -0.75 4.13 4.35 1i8fB1 VAL 68 HB -0.03 -0.07 0.02 -0.04 2.12 2.00 1i8fB1 VAL 68 HG13 -0.05 0.03 -0.27 -0.04 0.97 0.64 1i8fB1 VAL 68 HG23 -0.03 0.02 -0.31 -0.04 0.95 0.59 1i8fB1 ARG 69 H -0.05 0.19 0.10 -0.55 8.46 8.14 1i8fB1 ARG 69 HA -0.06 0.04 0.54 -0.75 4.34 4.10 1i8fB1 ARG 69 HB2 -0.04 0.05 0.11 -0.04 1.90 1.98 1i8fB1 ARG 69 HB3 -0.02 -0.12 -0.03 -0.04 1.80 1.59 1i8fB1 ARG 69 HG2 -0.04 -0.01 -0.01 -0.04 1.67 1.57 1i8fB1 ARG 69 HG3 -0.04 0.04 -0.04 -0.04 1.67 1.59 1i8fB1 ARG 69 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 1i8fB1 ARG 69 HD3 -0.02 0.03 -0.00 -0.04 3.22 3.19 1i8fB1 GLY 70 H -0.07 0.06 0.04 -0.55 8.43 7.92 1i8fB1 GLY 70 HA2 -0.03 0.20 0.23 -0.51 4.01 3.90 1i8fB1 GLY 70 HA3 -0.02 0.23 0.08 -0.51 4.01 3.79 1i8fB1 GLU 71 H 0.00 -0.04 -0.27 -0.55 8.60 7.74 1i8fB1 GLU 71 HA 0.02 0.12 0.17 -0.75 4.29 3.84 1i8fB1 GLU 71 HB2 0.03 -0.05 0.07 -0.04 2.09 2.10 1i8fB1 GLU 71 HB3 0.00 -0.02 -0.03 -0.04 1.99 1.91 1i8fB1 GLU 71 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 1i8fB1 GLU 71 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 1i8fB1 ASN 72 H -0.02 0.23 -0.41 -0.55 8.53 7.78 1i8fB1 ASN 72 HA -0.01 0.23 0.90 -0.75 4.76 5.13 1i8fB1 ASN 72 HB2 -0.04 0.06 0.03 -0.04 2.88 2.88 1i8fB1 ASN 72 HB3 -0.02 -0.13 0.19 -0.04 2.79 2.79 1i8fB1 ASN 72 HD21 -0.02 0.00 -0.05 -0.04 7.03 6.92 1i8fB1 ASN 72 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.65 1i8fB1 VAL 73 H -0.03 0.48 -0.23 -0.55 8.24 7.92 1i8fB1 VAL 73 HA -0.07 0.06 0.72 -0.75 4.13 4.08 1i8fB1 VAL 73 HB -0.03 0.12 0.10 -0.04 2.12 2.28 1i8fB1 VAL 73 HG13 -0.05 0.00 -0.31 -0.04 0.97 0.56 1i8fB1 VAL 73 HG23 -0.05 0.02 -0.09 -0.04 0.95 0.79 1i8fB1 LEU 74 H -0.14 0.69 0.42 -0.55 8.37 8.79 1i8fB1 LEU 74 HA 0.00 0.11 0.67 -0.75 4.35 4.38 1i8fB1 LEU 74 HB2 -0.24 0.01 0.04 -0.04 1.64 1.41 1i8fB1 LEU 74 HB3 0.06 -0.04 -0.06 -0.04 1.64 1.56 1i8fB1 LEU 74 HG -0.06 -0.02 -0.29 -0.04 1.64 1.23 1i8fB1 LEU 74 HD13 -0.04 -0.03 -0.19 -0.04 0.93 0.63 1i8fB1 LEU 74 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 1i8fB1 PHE 75 H -0.32 0.30 0.31 -0.55 8.34 8.08 1i8fB1 PHE 75 HA -0.03 0.14 0.47 -0.75 4.62 4.45 1i8fB1 PHE 75 HB2 -0.02 0.02 0.06 -0.04 3.15 3.17 1i8fB1 PHE 75 HB3 -0.01 0.11 -0.12 -0.04 3.06 2.99 1i8fB1 PHE 75 HD2 -0.01 0.04 -0.41 -0.04 7.28 6.86 1i8fB1 PHE 75 HE2 -0.01 0.01 -0.13 -0.04 7.38 7.21 1i8fB1 PHE 75 HZ -0.00 0.00 -0.09 -0.04 7.32 7.19 1i8fB1 ILE 76 H 0.19 0.30 0.15 -0.55 8.25 8.34 1i8fB1 ILE 76 HA 0.08 0.26 0.93 -0.75 4.18 4.70 1i8fB1 ILE 76 HB -0.00 -0.02 0.08 -0.04 1.89 1.91 1i8fB1 ILE 76 HG12 -0.03 0.03 -0.10 -0.04 1.49 1.35 1i8fB1 ILE 76 HG13 -0.01 -0.12 -0.53 -0.04 1.21 0.51 1i8fB1 ILE 76 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.70 1i8fB1 ILE 76 HD13 -0.07 0.01 -0.10 -0.04 0.88 0.68 1i8fB1 SER 77 H 0.15 0.70 0.27 -0.55 8.46 9.04 1i8fB1 SER 77 HA 0.04 0.25 1.02 -0.75 4.49 5.05 1i8fB1 SER 77 HB2 0.01 -0.03 -0.16 -0.04 3.95 3.74 1i8fB1 SER 77 HB3 0.17 -0.07 0.09 -0.04 3.93 4.08 1i8fB1 PRO 78 HA 0.02 0.14 0.70 -0.51 4.44 4.79 1i8fB1 PRO 78 HB2 0.01 0.04 -0.05 -0.04 2.28 2.24 1i8fB1 PRO 78 HB3 0.01 0.07 0.07 -0.04 2.02 2.12 1i8fB1 PRO 78 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.04 1i8fB1 PRO 78 HG3 -0.01 0.07 0.02 -0.04 2.03 2.07 1i8fB1 PRO 78 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 1i8fB1 PRO 78 HD3 -0.00 0.11 -0.02 -0.04 3.65 3.69 1i8fB1 VAL 79 H 0.02 0.55 0.27 -0.55 8.24 8.53 1i8fB1 VAL 79 HA 0.02 0.06 0.40 -0.75 4.13 3.85 1i8fB1 VAL 79 HB 0.02 -0.03 0.12 -0.04 2.12 2.19 1i8fB1 VAL 79 HG13 0.02 0.04 -0.14 -0.04 0.97 0.84 1i8fB1 VAL 79 HG23 0.03 -0.03 -0.14 -0.04 0.95 0.76 1i8fB1 PRO 80 HA 0.00 0.19 0.39 -0.51 4.44 4.51 1i8fB1 PRO 80 HB2 -0.00 -0.01 0.07 -0.04 2.28 2.29 1i8fB1 PRO 80 HB3 -0.00 0.06 0.03 -0.04 2.02 2.07 1i8fB1 PRO 80 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 1i8fB1 PRO 80 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1i8fB1 PRO 80 HD2 0.01 0.02 0.15 -0.04 3.68 3.81 1i8fB1 PRO 80 HD3 0.00 0.26 0.20 -0.04 3.65 4.08