============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 8 1.000 3.249 5.606 2.729 -99.200 -91.000 HIS 12 0.900 -1.304 8.762 -1.144 -99.200 -91.000 TYR 29 0.840 20.933 1.697 2.636 -99.200 -91.000 TYR 33 0.840 17.369 -5.983 3.274 -99.200 -91.000 TYR 34 0.840 11.746 -3.744 7.338 -99.200 -91.000 TYR 56 0.840 6.473 5.056 -8.092 -99.200 -91.000 TRP 57 1.040 9.792 -0.111 -4.225 -99.200 -91.000 TRP6 57 1.020 10.900 -2.221 -4.471 -99.200 -91.000 PHE 58 1.000 2.177 -1.339 -6.595 -99.200 -91.000 HIS 76 0.900 -25.515 -22.151 -14.421 -99.200 -91.000 HIS 77 0.900 -27.668 -24.494 -8.330 -99.200 -91.000 HIS 78 0.900 -25.845 -32.140 -9.532 -99.200 -91.000 HIS 79 0.900 -25.432 -31.973 -14.242 -99.200 -91.000 HIS 80 0.900 -32.109 -32.299 -13.723 -99.200 -91.000 HIS 81 0.900 -31.246 -26.758 -9.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2htjA1 MET 1 HA 0.10 -0.03 0.22 -0.75 4.52 4.06 2htjA1 MET 1 HB2 -0.02 0.06 0.09 -0.04 2.15 2.24 2htjA1 MET 1 HB3 0.02 -0.16 0.06 -0.04 2.03 1.91 2htjA1 MET 1 HG2 0.01 0.07 0.02 -0.04 2.63 2.69 2htjA1 MET 1 HG3 0.04 -0.03 0.03 -0.04 2.56 2.56 2htjA1 MET 1 HE3 0.02 0.02 0.01 -0.04 2.10 2.11 2htjA1 LYS 2 H 0.36 0.21 0.10 -0.55 8.42 8.53 2htjA1 LYS 2 HA 0.33 0.08 0.41 -0.75 4.32 4.39 2htjA1 LYS 2 HB2 0.19 0.03 0.04 -0.04 1.87 2.08 2htjA1 LYS 2 HB3 0.32 0.07 0.12 -0.04 1.79 2.26 2htjA1 LYS 2 HG2 0.13 -0.22 0.11 -0.04 1.46 1.44 2htjA1 LYS 2 HG3 0.08 0.04 -0.20 -0.04 1.46 1.34 2htjA1 LYS 2 HD2 -0.07 0.03 0.01 -0.04 1.69 1.62 2htjA1 LYS 2 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 2htjA1 LYS 2 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 2htjA1 LYS 2 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2htjA1 ASN 3 H 0.10 0.11 -0.21 -0.55 8.53 7.98 2htjA1 ASN 3 HA 0.06 0.06 0.34 -0.75 4.76 4.47 2htjA1 ASN 3 HB2 0.06 -0.04 0.04 -0.04 2.88 2.90 2htjA1 ASN 3 HB3 0.05 0.08 -0.06 -0.04 2.79 2.81 2htjA1 ASN 3 HD21 0.03 0.03 -0.00 -0.04 7.03 7.05 2htjA1 ASN 3 HD22 0.03 0.04 0.00 -0.04 7.74 7.77 2htjA1 GLU 4 H 0.06 0.21 -0.45 -0.55 8.60 7.87 2htjA1 GLU 4 HA 0.07 0.07 0.38 -0.75 4.29 4.06 2htjA1 GLU 4 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 2htjA1 GLU 4 HB3 0.01 0.03 -0.05 -0.04 1.99 1.94 2htjA1 GLU 4 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 2htjA1 GLU 4 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 2htjA1 ILE 5 H 0.08 0.26 -0.25 -0.55 8.25 7.79 2htjA1 ILE 5 HA 0.23 0.07 0.42 -0.75 4.18 4.15 2htjA1 ILE 5 HB 0.12 0.09 0.17 -0.04 1.89 2.23 2htjA1 ILE 5 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.40 2htjA1 ILE 5 HG13 0.01 0.19 0.07 -0.04 1.21 1.44 2htjA1 ILE 5 HG23 0.09 -0.02 -0.11 -0.04 0.93 0.86 2htjA1 ILE 5 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.75 2htjA1 LEU 6 H 0.10 0.56 -0.04 -0.55 8.37 8.44 2htjA1 LEU 6 HA 0.05 0.03 0.40 -0.75 4.35 4.07 2htjA1 LEU 6 HB2 0.06 0.02 0.11 -0.04 1.64 1.79 2htjA1 LEU 6 HB3 0.04 0.03 0.01 -0.04 1.64 1.68 2htjA1 LEU 6 HG 0.08 0.28 0.01 -0.04 1.64 1.98 2htjA1 LEU 6 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.82 2htjA1 LEU 6 HD23 0.06 -0.02 -0.17 -0.04 0.89 0.72 2htjA1 GLU 7 H 0.09 0.55 -0.07 -0.55 8.60 8.62 2htjA1 GLU 7 HA 0.06 0.02 0.37 -0.75 4.29 3.99 2htjA1 GLU 7 HB2 0.07 0.26 0.20 -0.04 2.09 2.58 2htjA1 GLU 7 HB3 0.10 0.03 0.02 -0.04 1.99 2.10 2htjA1 GLU 7 HG2 0.06 -0.00 0.03 -0.04 2.34 2.39 2htjA1 GLU 7 HG3 0.05 -0.03 0.05 -0.04 2.34 2.37 2htjA1 PHE 8 H 0.23 0.34 -0.50 -0.55 8.34 7.85 2htjA1 PHE 8 HA 0.05 0.01 0.40 -0.75 4.62 4.33 2htjA1 PHE 8 HB2 0.03 0.02 0.11 -0.04 3.15 3.27 2htjA1 PHE 8 HB3 0.04 0.10 0.24 -0.04 3.06 3.40 2htjA1 PHE 8 HD2 0.06 -0.02 0.03 -0.04 7.28 7.31 2htjA1 PHE 8 HE2 0.07 -0.06 0.01 -0.04 7.38 7.36 2htjA1 PHE 8 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.20 2htjA1 LEU 9 H -0.06 0.48 -0.15 -0.55 8.37 8.09 2htjA1 LEU 9 HA -0.48 -0.06 0.27 -0.75 4.35 3.32 2htjA1 LEU 9 HB2 -0.04 0.20 0.23 -0.04 1.64 1.98 2htjA1 LEU 9 HB3 -0.01 -0.21 0.08 -0.04 1.64 1.46 2htjA1 LEU 9 HG -0.04 -0.09 0.19 -0.04 1.64 1.66 2htjA1 LEU 9 HD13 -0.41 0.01 0.01 -0.04 0.93 0.51 2htjA1 LEU 9 HD23 0.06 0.02 -0.20 -0.04 0.89 0.72 2htjA1 ASN 10 H 0.01 0.26 -0.61 -0.55 8.53 7.64 2htjA1 ASN 10 HA 0.02 -0.00 0.38 -0.75 4.76 4.40 2htjA1 ASN 10 HB2 0.04 0.02 0.16 -0.04 2.88 3.06 2htjA1 ASN 10 HB3 0.04 0.03 0.14 -0.04 2.79 2.96 2htjA1 ASN 10 HD21 0.03 -0.04 -0.01 -0.04 7.03 6.97 2htjA1 ASN 10 HD22 0.02 -0.05 -0.02 -0.04 7.74 7.65 2htjA1 ARG 11 H 0.06 0.30 -0.02 -0.55 8.46 8.25 2htjA1 ARG 11 HA 0.01 -0.04 0.41 -0.75 4.34 3.96 2htjA1 ARG 11 HB2 0.14 0.09 0.22 -0.04 1.90 2.30 2htjA1 ARG 11 HB3 0.09 -0.03 -0.00 -0.04 1.80 1.81 2htjA1 ARG 11 HG2 0.05 -0.03 0.06 -0.04 1.67 1.71 2htjA1 ARG 11 HG3 0.07 -0.05 0.04 -0.04 1.67 1.69 2htjA1 ARG 11 HD2 -0.02 0.06 0.10 -0.04 3.22 3.33 2htjA1 ARG 11 HD3 0.01 -0.03 0.05 -0.04 3.22 3.20 2htjA1 HIS 12 H 0.05 0.30 -0.28 -0.55 8.41 7.94 2htjA1 HIS 12 HA 0.01 0.14 0.77 -0.75 4.63 4.79 2htjA1 HIS 12 HB2 0.04 0.03 0.03 -0.04 3.26 3.32 2htjA1 HIS 12 HB3 -0.11 -0.13 0.08 -0.04 3.20 2.99 2htjA1 HIS 12 HD2 0.20 -0.02 -0.03 -0.04 6.97 7.07 2htjA1 HIS 12 HE1 0.04 -0.02 0.02 -0.04 7.75 7.75 2htjA1 ASN 13 H 0.19 0.08 -0.01 -0.55 8.53 8.24 2htjA1 ASN 13 HA 0.04 -0.06 0.46 -0.75 4.76 4.44 2htjA1 ASN 13 HB2 0.05 0.06 -0.70 -0.04 2.88 2.25 2htjA1 ASN 13 HB3 -0.01 -0.11 0.06 -0.04 2.79 2.68 2htjA1 ASN 13 HD21 0.02 -0.03 0.05 -0.04 7.03 7.03 2htjA1 ASN 13 HD22 0.05 -0.01 0.09 -0.04 7.74 7.83 2htjA1 GLY 14 H 0.09 0.11 0.08 -0.55 8.43 8.17 2htjA1 GLY 14 HA2 0.15 -0.08 0.33 -0.51 4.01 3.90 2htjA1 GLY 14 HA3 0.02 0.24 0.89 -0.51 4.01 4.66 2htjA1 GLY 15 H 0.34 0.15 0.14 -0.55 8.43 8.51 2htjA1 GLY 15 HA2 -0.02 0.05 0.52 -0.51 4.01 4.04 2htjA1 GLY 15 HA3 -0.02 0.10 0.31 -0.51 4.01 3.89 2htjA1 LYS 16 H -0.59 0.13 0.16 -0.55 8.42 7.57 2htjA1 LYS 16 HA -0.61 0.38 0.58 -0.75 4.32 3.92 2htjA1 LYS 16 HB2 -0.14 -0.06 0.12 -0.04 1.87 1.75 2htjA1 LYS 16 HB3 -0.05 -0.05 0.15 -0.04 1.79 1.79 2htjA1 LYS 16 HG2 -0.17 0.28 0.08 -0.04 1.46 1.60 2htjA1 LYS 16 HG3 -0.12 -0.00 0.09 -0.04 1.46 1.39 2htjA1 LYS 16 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.63 2htjA1 LYS 16 HD3 0.17 -0.10 -0.02 -0.04 1.68 1.68 2htjA1 LYS 16 HE2 0.12 0.06 0.00 -0.04 2.99 3.13 2htjA1 LYS 16 HE3 0.05 -0.01 0.02 -0.04 2.99 3.01 2htjA1 THR 17 H 0.23 0.54 0.25 -0.55 8.28 8.75 2htjA1 THR 17 HA -0.10 0.14 0.48 -0.75 4.39 4.16 2htjA1 THR 17 HB 0.25 0.20 0.25 -0.04 4.32 4.97 2htjA1 THR 17 HG23 -0.14 -0.03 -0.06 -0.04 1.22 0.94 2htjA1 ALA 18 H -0.00 0.22 0.08 -0.55 8.40 8.14 2htjA1 ALA 18 HA -0.04 0.03 0.37 -0.75 4.34 3.95 2htjA1 ALA 18 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 2htjA1 GLU 19 H -0.02 -0.03 -1.02 -0.55 8.60 6.98 2htjA1 GLU 19 HA -0.00 0.12 0.50 -0.75 4.29 4.15 2htjA1 GLU 19 HB2 -0.09 -0.00 0.03 -0.04 2.09 1.99 2htjA1 GLU 19 HB3 -0.02 0.08 0.00 -0.04 1.99 2.01 2htjA1 GLU 19 HG2 -0.01 -0.06 -0.10 -0.04 2.34 2.13 2htjA1 GLU 19 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.28 2htjA1 ILE 20 H 0.02 0.58 -0.08 -0.55 8.25 8.22 2htjA1 ILE 20 HA 0.40 0.05 0.38 -0.75 4.18 4.26 2htjA1 ILE 20 HB 0.04 0.07 0.26 -0.04 1.89 2.22 2htjA1 ILE 20 HG12 0.14 -0.03 0.06 -0.04 1.49 1.63 2htjA1 ILE 20 HG13 0.08 -0.00 -0.05 -0.04 1.21 1.19 2htjA1 ILE 20 HG23 0.27 -0.03 -0.06 -0.04 0.93 1.07 2htjA1 ILE 20 HD13 0.21 -0.04 -0.09 -0.04 0.88 0.93 2htjA1 ALA 21 H -0.01 0.55 -0.26 -0.55 8.40 8.14 2htjA1 ALA 21 HA -0.06 -0.04 0.29 -0.75 4.34 3.78 2htjA1 ALA 21 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 2htjA1 GLU 22 H -0.03 0.36 -0.34 -0.55 8.60 8.04 2htjA1 GLU 22 HA -0.05 0.01 0.38 -0.75 4.29 3.87 2htjA1 GLU 22 HB2 -0.02 0.09 0.25 -0.04 2.09 2.37 2htjA1 GLU 22 HB3 -0.03 0.06 0.01 -0.04 1.99 1.98 2htjA1 GLU 22 HG2 -0.03 0.01 0.09 -0.04 2.34 2.36 2htjA1 GLU 22 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.31 2htjA1 ALA 23 H -0.11 0.35 -0.40 -0.55 8.40 7.69 2htjA1 ALA 23 HA -0.24 0.02 0.38 -0.75 4.34 3.75 2htjA1 ALA 23 HB3 -0.91 0.02 0.08 -0.04 1.41 0.56 2htjA1 LEU 24 H -0.27 0.32 -0.18 -0.55 8.37 7.70 2htjA1 LEU 24 HA -0.21 0.14 0.62 -0.75 4.35 4.14 2htjA1 LEU 24 HB2 -0.11 -0.14 0.02 -0.04 1.64 1.36 2htjA1 LEU 24 HB3 -0.10 -0.04 0.02 -0.04 1.64 1.48 2htjA1 LEU 24 HG -0.33 0.20 0.04 -0.04 1.64 1.51 2htjA1 LEU 24 HD13 0.10 -0.05 -0.19 -0.04 0.93 0.74 2htjA1 LEU 24 HD23 -0.38 0.06 -0.14 -0.04 0.89 0.39 2htjA1 ALA 25 H -0.12 0.55 -0.15 -0.55 8.40 8.13 2htjA1 ALA 25 HA -0.06 -0.06 0.30 -0.75 4.34 3.77 2htjA1 ALA 25 HB3 -0.06 0.03 -0.05 -0.04 1.41 1.29 2htjA1 VAL 26 H -0.08 -0.03 -0.68 -0.55 8.24 6.90 2htjA1 VAL 26 HA -0.06 0.20 0.51 -0.75 4.13 4.03 2htjA1 VAL 26 HB -0.09 -0.09 0.12 -0.04 2.12 2.01 2htjA1 VAL 26 HG13 -0.07 0.10 -0.09 -0.04 0.97 0.86 2htjA1 VAL 26 HG23 -0.10 -0.03 -0.18 -0.04 0.95 0.60 2htjA1 THR 27 H -0.10 0.19 -0.00 -0.55 8.28 7.83 2htjA1 THR 27 HA -0.03 0.25 0.68 -0.75 4.39 4.54 2htjA1 THR 27 HB -0.03 -0.23 0.21 -0.04 4.32 4.22 2htjA1 THR 27 HG23 -0.04 0.06 0.00 -0.04 1.22 1.20 2htjA1 ASP 28 H -0.03 0.54 -0.14 -0.55 8.40 8.23 2htjA1 ASP 28 HA -0.06 0.01 0.25 -0.75 4.63 4.07 2htjA1 ASP 28 HB2 -0.03 -0.00 -0.00 -0.04 2.71 2.64 2htjA1 ASP 28 HB3 -0.02 0.12 0.05 -0.04 2.70 2.81 2htjA1 TYR 29 H 0.12 0.10 -0.44 -0.55 8.29 7.52 2htjA1 TYR 29 HA -0.04 0.05 0.38 -0.75 4.56 4.20 2htjA1 TYR 29 HB2 -0.04 -0.01 0.07 -0.04 3.06 3.04 2htjA1 TYR 29 HB3 -0.05 0.04 0.00 -0.04 2.98 2.93 2htjA1 TYR 29 HD2 -0.04 -0.01 -0.06 -0.04 7.15 7.00 2htjA1 TYR 29 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.79 2htjA1 GLN 30 H 0.05 0.19 -0.05 -0.55 8.47 8.12 2htjA1 GLN 30 HA 0.10 0.06 0.46 -0.75 4.36 4.23 2htjA1 GLN 30 HB2 -0.10 -0.00 0.18 -0.04 2.15 2.19 2htjA1 GLN 30 HB3 -0.20 0.03 -0.01 -0.04 2.02 1.79 2htjA1 GLN 30 HG2 0.03 0.02 -0.01 -0.04 2.40 2.39 2htjA1 GLN 30 HG3 -0.00 -0.04 0.04 -0.04 2.39 2.35 2htjA1 GLN 30 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2htjA1 GLN 30 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 2htjA1 ALA 31 H -0.11 0.75 -0.26 -0.55 8.40 8.24 2htjA1 ALA 31 HA -0.26 0.04 0.28 -0.75 4.34 3.65 2htjA1 ALA 31 HB3 -0.11 0.01 -0.15 -0.04 1.41 1.11 2htjA1 ARG 32 H -0.15 0.69 -0.11 -0.55 8.46 8.34 2htjA1 ARG 32 HA -0.50 -0.02 0.37 -0.75 4.34 3.44 2htjA1 ARG 32 HB2 -0.28 -0.05 0.07 -0.04 1.90 1.60 2htjA1 ARG 32 HB3 -0.24 0.16 0.15 -0.04 1.80 1.83 2htjA1 ARG 32 HG2 -0.67 -0.05 -0.02 -0.04 1.67 0.88 2htjA1 ARG 32 HG3 -0.28 -0.03 -0.02 -0.04 1.67 1.29 2htjA1 ARG 32 HD2 -0.21 0.05 -0.08 -0.04 3.22 2.95 2htjA1 ARG 32 HD3 -0.22 -0.01 -0.68 -0.04 3.22 2.27 2htjA1 TYR 33 H 0.04 0.45 -0.23 -0.55 8.29 8.00 2htjA1 TYR 33 HA -0.10 -0.01 0.34 -0.75 4.56 4.04 2htjA1 TYR 33 HB2 -0.00 0.11 0.16 -0.04 3.06 3.29 2htjA1 TYR 33 HB3 0.15 0.10 0.07 -0.04 2.98 3.27 2htjA1 TYR 33 HD2 0.04 0.01 -0.04 -0.04 7.15 7.11 2htjA1 TYR 33 HE2 0.00 0.01 0.00 -0.04 6.85 6.82 2htjA1 TYR 34 H 0.21 0.36 -0.79 -0.55 8.29 7.52 2htjA1 TYR 34 HA -0.05 0.02 0.50 -0.75 4.56 4.28 2htjA1 TYR 34 HB2 -0.05 0.34 0.25 -0.04 3.06 3.56 2htjA1 TYR 34 HB3 -0.04 -0.10 0.00 -0.04 2.98 2.81 2htjA1 TYR 34 HD2 0.07 -0.06 -0.06 -0.04 7.15 7.06 2htjA1 TYR 34 HE2 0.05 -0.17 -0.00 -0.04 6.85 6.68 2htjA1 LEU 35 H -0.09 0.48 0.06 -0.55 8.37 8.27 2htjA1 LEU 35 HA 0.00 -0.02 0.27 -0.75 4.35 3.84 2htjA1 LEU 35 HB2 -0.80 0.12 0.12 -0.04 1.64 1.04 2htjA1 LEU 35 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.57 2htjA1 LEU 35 HG -0.10 0.03 0.09 -0.04 1.64 1.62 2htjA1 LEU 35 HD13 -0.58 -0.00 -0.08 -0.04 0.93 0.22 2htjA1 LEU 35 HD23 0.10 -0.00 -0.08 -0.04 0.89 0.86 2htjA1 LEU 36 H -0.31 0.39 -0.49 -0.55 8.37 7.42 2htjA1 LEU 36 HA 0.09 0.02 0.33 -0.75 4.35 4.04 2htjA1 LEU 36 HB2 -0.35 0.13 0.10 -0.04 1.64 1.47 2htjA1 LEU 36 HB3 -0.15 -0.00 -0.02 -0.04 1.64 1.42 2htjA1 LEU 36 HG -0.55 0.03 -0.02 -0.04 1.64 1.05 2htjA1 LEU 36 HD13 -0.19 -0.02 -0.11 -0.04 0.93 0.57 2htjA1 LEU 36 HD23 0.30 -0.01 -0.06 -0.04 0.89 1.07 2htjA1 LEU 37 H -0.27 0.44 -0.03 -0.55 8.37 7.96 2htjA1 LEU 37 HA -0.15 0.01 0.38 -0.75 4.35 3.83 2htjA1 LEU 37 HB2 -0.25 0.11 0.28 -0.04 1.64 1.73 2htjA1 LEU 37 HB3 -0.18 -0.05 0.03 -0.04 1.64 1.39 2htjA1 LEU 37 HG -0.35 -0.05 0.09 -0.04 1.64 1.28 2htjA1 LEU 37 HD13 -0.50 -0.02 0.06 -0.04 0.93 0.44 2htjA1 LEU 37 HD23 -0.09 -0.02 0.03 -0.04 0.89 0.77 2htjA1 LEU 38 H -0.10 0.73 -0.17 -0.55 8.37 8.28 2htjA1 LEU 38 HA -0.05 0.00 0.40 -0.75 4.35 3.95 2htjA1 LEU 38 HB2 -0.00 0.10 0.01 -0.04 1.64 1.70 2htjA1 LEU 38 HB3 -0.01 -0.08 -0.05 -0.04 1.64 1.46 2htjA1 LEU 38 HG -0.11 -0.01 0.03 -0.04 1.64 1.50 2htjA1 LEU 38 HD13 0.05 -0.08 -0.38 -0.04 0.93 0.48 2htjA1 LEU 38 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 2htjA1 GLU 39 H 0.01 0.67 -0.19 -0.55 8.60 8.54 2htjA1 GLU 39 HA -0.00 0.04 0.37 -0.75 4.29 3.95 2htjA1 GLU 39 HB2 0.14 0.02 0.02 -0.04 2.09 2.23 2htjA1 GLU 39 HB3 0.08 0.17 0.17 -0.04 1.99 2.37 2htjA1 GLU 39 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 2htjA1 GLU 39 HG3 0.01 -0.11 -0.05 -0.04 2.34 2.14 2htjA1 LYS 40 H -0.03 0.43 -0.48 -0.55 8.42 7.78 2htjA1 LYS 40 HA -0.01 0.01 0.41 -0.75 4.32 3.97 2htjA1 LYS 40 HB2 -0.05 0.20 0.20 -0.04 1.87 2.18 2htjA1 LYS 40 HB3 -0.03 -0.04 -0.01 -0.04 1.79 1.67 2htjA1 LYS 40 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 2htjA1 LYS 40 HG3 -0.02 -0.01 0.07 -0.04 1.46 1.46 2htjA1 LYS 40 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.57 2htjA1 LYS 40 HD3 -0.06 0.04 -0.06 -0.04 1.68 1.56 2htjA1 LYS 40 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2htjA1 LYS 40 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2htjA1 ALA 41 H -0.03 0.36 -0.21 -0.55 8.40 7.98 2htjA1 ALA 41 HA -0.02 0.06 0.54 -0.75 4.34 4.17 2htjA1 ALA 41 HB3 -0.02 -0.04 0.13 -0.04 1.41 1.43 2htjA1 GLY 42 H -0.02 0.30 -0.16 -0.55 8.43 8.00 2htjA1 GLY 42 HA2 -0.02 0.11 0.33 -0.51 4.01 3.91 2htjA1 GLY 42 HA3 -0.01 0.15 0.78 -0.51 4.01 4.42 2htjA1 MET 43 H -0.02 0.18 -0.01 -0.55 8.47 8.07 2htjA1 MET 43 HA -0.01 0.14 0.57 -0.75 4.52 4.47 2htjA1 MET 43 HB2 -0.01 0.01 0.05 -0.04 2.15 2.15 2htjA1 MET 43 HB3 -0.00 -0.05 0.03 -0.04 2.03 1.97 2htjA1 MET 43 HG2 -0.01 0.07 -0.20 -0.04 2.63 2.45 2htjA1 MET 43 HG3 -0.01 -0.00 -0.04 -0.04 2.56 2.46 2htjA1 MET 43 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.04 2htjA1 VAL 44 H -0.02 0.14 -0.18 -0.55 8.24 7.63 2htjA1 VAL 44 HA -0.07 0.08 0.70 -0.75 4.13 4.09 2htjA1 VAL 44 HB -0.01 0.02 -0.08 -0.04 2.12 2.01 2htjA1 VAL 44 HG13 0.01 0.00 -0.40 -0.04 0.97 0.53 2htjA1 VAL 44 HG23 0.03 0.00 -0.37 -0.04 0.95 0.56 2htjA1 GLN 45 H -0.35 0.53 0.15 -0.55 8.47 8.25 2htjA1 GLN 45 HA -0.19 0.19 0.88 -0.75 4.36 4.49 2htjA1 GLN 45 HB2 -0.33 -0.02 -0.15 -0.04 2.15 1.61 2htjA1 GLN 45 HB3 -0.77 -0.01 -0.05 -0.04 2.02 1.14 2htjA1 GLN 45 HG2 -0.13 -0.04 0.15 -0.04 2.40 2.33 2htjA1 GLN 45 HG3 -0.09 0.07 -0.05 -0.04 2.39 2.27 2htjA1 GLN 45 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 2htjA1 GLN 45 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.66 2htjA1 ARG 46 H -0.27 0.25 0.22 -0.55 8.46 8.11 2htjA1 ARG 46 HA -0.51 0.29 1.08 -0.75 4.34 4.44 2htjA1 ARG 46 HB2 -0.73 0.01 -0.10 -0.04 1.90 1.04 2htjA1 ARG 46 HB3 -0.45 -0.02 0.01 -0.04 1.80 1.30 2htjA1 ARG 46 HG2 -1.30 0.01 0.24 -0.04 1.67 0.59 2htjA1 ARG 46 HG3 -3.15 -0.07 -0.04 -0.04 1.67 -1.64 2htjA1 ARG 46 HD2 -0.39 0.02 -0.43 -0.04 3.22 2.38 2htjA1 ARG 46 HD3 -0.46 -0.08 -0.45 -0.04 3.22 2.18 2htjA1 SER 47 H -0.34 0.49 0.39 -0.55 8.46 8.46 2htjA1 SER 47 HA -0.07 0.30 0.97 -0.75 4.49 4.93 2htjA1 SER 47 HB2 0.11 -0.06 0.07 -0.04 3.95 4.04 2htjA1 SER 47 HB3 -0.05 -0.05 -0.09 -0.04 3.93 3.70 2htjA1 PRO 48 HA -0.09 0.08 0.37 -0.51 4.44 4.29 2htjA1 PRO 48 HB2 -0.04 0.04 0.18 -0.04 2.28 2.42 2htjA1 PRO 48 HB3 -0.06 0.06 0.10 -0.04 2.02 2.09 2htjA1 PRO 48 HG2 -0.05 0.00 0.04 -0.04 2.03 1.99 2htjA1 PRO 48 HG3 -0.05 0.09 0.08 -0.04 2.03 2.12 2htjA1 PRO 48 HD2 -0.06 0.11 0.18 -0.04 3.68 3.87 2htjA1 PRO 48 HD3 -0.09 0.23 0.17 -0.04 3.65 3.93 2htjA1 LEU 49 H -0.04 0.69 0.02 -0.55 8.37 8.49 2htjA1 LEU 49 HA -0.03 0.04 0.20 -0.75 4.35 3.81 2htjA1 LEU 49 HB2 0.20 0.08 -0.04 -0.04 1.64 1.84 2htjA1 LEU 49 HB3 0.09 -0.22 0.24 -0.04 1.64 1.71 2htjA1 LEU 49 HG 0.03 0.06 -0.19 -0.04 1.64 1.51 2htjA1 LEU 49 HD13 0.34 0.07 -0.10 -0.04 0.93 1.20 2htjA1 LEU 49 HD23 0.07 -0.13 -0.28 -0.04 0.89 0.52 2htjA1 ARG 50 H -0.03 0.13 0.18 -0.55 8.46 8.18 2htjA1 ARG 50 HA -0.00 0.12 0.59 -0.75 4.34 4.29 2htjA1 ARG 50 HB2 -0.01 -0.01 0.19 -0.04 1.90 2.03 2htjA1 ARG 50 HB3 -0.02 0.11 0.16 -0.04 1.80 2.01 2htjA1 ARG 50 HG2 -0.03 -0.07 -0.12 -0.04 1.67 1.42 2htjA1 ARG 50 HG3 -0.02 0.01 -0.05 -0.04 1.67 1.57 2htjA1 ARG 50 HD2 -0.03 0.03 0.03 -0.04 3.22 3.22 2htjA1 ARG 50 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.08 2htjA1 ARG 51 H -0.00 -0.04 -0.67 -0.55 8.46 7.19 2htjA1 ARG 51 HA 0.00 0.23 0.77 -0.75 4.34 4.59 2htjA1 ARG 51 HB2 -0.03 -0.09 -0.11 -0.04 1.90 1.63 2htjA1 ARG 51 HB3 -0.02 0.00 0.19 -0.04 1.80 1.93 2htjA1 ARG 51 HG2 -0.01 0.10 -0.04 -0.04 1.67 1.68 2htjA1 ARG 51 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.59 2htjA1 ARG 51 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 2htjA1 ARG 51 HD3 0.00 0.05 0.05 -0.04 3.22 3.28 2htjA1 GLY 52 H 0.03 0.29 -0.16 -0.55 8.43 8.05 2htjA1 GLY 52 HA2 0.04 0.09 0.28 -0.51 4.01 3.92 2htjA1 GLY 52 HA3 0.08 -0.02 0.51 -0.51 4.01 4.07 2htjA1 MET 53 H 0.09 0.07 0.05 -0.55 8.47 8.13 2htjA1 MET 53 HA 0.05 0.11 0.40 -0.75 4.52 4.33 2htjA1 MET 53 HB2 0.04 -0.01 0.21 -0.04 2.15 2.36 2htjA1 MET 53 HB3 0.04 0.32 0.05 -0.04 2.03 2.40 2htjA1 MET 53 HG2 0.05 -0.14 -0.23 -0.04 2.63 2.27 2htjA1 MET 53 HG3 0.04 -0.01 0.00 -0.04 2.56 2.55 2htjA1 MET 53 HE3 0.04 -0.03 -0.09 -0.04 2.10 1.98 2htjA1 ALA 54 H 0.10 0.01 0.22 -0.55 8.40 8.19 2htjA1 ALA 54 HA 0.12 0.11 0.43 -0.75 4.34 4.25 2htjA1 ALA 54 HB3 0.07 -0.04 -0.03 -0.04 1.41 1.37 2htjA1 THR 55 H 0.11 -0.01 0.21 -0.55 8.28 8.04 2htjA1 THR 55 HA 0.03 -0.03 0.54 -0.75 4.39 4.18 2htjA1 THR 55 HB -0.08 0.07 0.04 -0.04 4.32 4.31 2htjA1 THR 55 HG23 -0.29 -0.03 0.11 -0.04 1.22 0.97 2htjA1 TYR 56 H -0.45 0.32 0.41 -0.55 8.29 8.02 2htjA1 TYR 56 HA 0.09 0.14 0.74 -0.75 4.56 4.79 2htjA1 TYR 56 HB2 -0.08 -0.07 -0.07 -0.04 3.06 2.80 2htjA1 TYR 56 HB3 0.07 0.04 -0.07 -0.04 2.98 2.98 2htjA1 TYR 56 HD2 0.03 -0.08 -0.24 -0.04 7.15 6.82 2htjA1 TYR 56 HE2 0.01 0.07 -0.38 -0.04 6.85 6.52 2htjA1 TRP 57 H 0.32 0.54 0.26 -0.55 7.97 8.54 2htjA1 TRP 57 HA -0.06 0.33 1.19 -0.75 4.62 5.32 2htjA1 TRP 57 HB2 -0.01 -0.00 0.09 -0.04 3.23 3.27 2htjA1 TRP 57 HB3 -0.06 0.05 0.06 -0.04 3.23 3.24 2htjA1 TRP 57 HD1 -0.08 0.08 -0.15 -0.04 7.22 7.03 2htjA1 TRP 57 HE1 -0.03 0.11 -0.07 -0.04 10.20 10.18 2htjA1 TRP 57 HE3 -0.07 0.09 -0.18 -0.04 7.59 7.39 2htjA1 TRP 57 HZ2 -0.01 -0.02 -0.09 -0.04 7.44 7.27 2htjA1 TRP 57 HZ3 -0.06 0.06 -0.20 -0.04 7.13 6.89 2htjA1 TRP 57 HH2 -0.03 0.02 -0.09 -0.04 7.19 7.05 2htjA1 PHE 58 H -0.53 0.62 0.31 -0.55 8.34 8.19 2htjA1 PHE 58 HA 0.02 0.08 0.73 -0.75 4.62 4.70 2htjA1 PHE 58 HB2 0.01 0.13 0.11 -0.04 3.15 3.36 2htjA1 PHE 58 HB3 0.06 -0.15 -0.09 -0.04 3.06 2.84 2htjA1 PHE 58 HD2 0.05 0.03 -0.27 -0.04 7.28 7.05 2htjA1 PHE 58 HE2 -0.04 -0.04 -0.16 -0.04 7.38 7.10 2htjA1 PHE 58 HZ -0.04 0.02 -0.16 -0.04 7.32 7.09 2htjA1 LEU 59 H 0.11 0.15 0.12 -0.55 8.37 8.20 2htjA1 LEU 59 HA 0.01 0.04 0.38 -0.75 4.35 4.03 2htjA1 LEU 59 HB2 0.06 0.04 -0.01 -0.04 1.64 1.68 2htjA1 LEU 59 HB3 0.08 0.10 -0.25 -0.04 1.64 1.53 2htjA1 LEU 59 HG 0.03 -0.01 0.09 -0.04 1.64 1.70 2htjA1 LEU 59 HD13 0.03 -0.01 0.03 -0.04 0.93 0.93 2htjA1 LEU 59 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 2htjA1 LYS 60 H 0.00 0.33 0.12 -0.55 8.42 8.32 2htjA1 LYS 60 HA -0.04 0.03 0.25 -0.75 4.32 3.80 2htjA1 LYS 60 HB2 -0.02 0.08 -0.24 -0.04 1.87 1.66 2htjA1 LYS 60 HB3 0.01 0.01 0.16 -0.04 1.79 1.93 2htjA1 LYS 60 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 2htjA1 LYS 60 HG3 0.02 -0.09 -0.02 -0.04 1.46 1.33 2htjA1 LYS 60 HD2 -0.05 -0.06 -0.25 -0.04 1.69 1.29 2htjA1 LYS 60 HD3 -0.02 0.20 -0.11 -0.04 1.68 1.70 2htjA1 LYS 60 HE2 0.01 -0.06 -0.08 -0.04 2.99 2.82 2htjA1 LYS 60 HE3 -0.01 -0.04 -0.08 -0.04 2.99 2.82 2htjA1 GLY 61 H 0.27 0.80 0.16 -0.55 8.43 9.12 2htjA1 GLY 61 HA2 0.16 0.00 0.31 -0.51 4.01 3.97 2htjA1 GLY 61 HA3 0.10 -0.02 0.34 -0.51 4.01 3.92 2htjA1 GLU 62 H 0.05 0.57 0.24 -0.55 8.60 8.91 2htjA1 GLU 62 HA 0.04 0.06 0.28 -0.75 4.29 3.91 2htjA1 GLU 62 HB2 0.03 0.32 -0.20 -0.04 2.09 2.20 2htjA1 GLU 62 HB3 0.02 -0.07 0.00 -0.04 1.99 1.91 2htjA1 GLU 62 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.31 2htjA1 GLU 62 HG3 0.02 0.09 0.06 -0.04 2.34 2.47 2htjA1 LYS 63 H 0.02 0.27 0.15 -0.55 8.42 8.31 2htjA1 LYS 63 HA 0.01 0.14 0.66 -0.75 4.32 4.38 2htjA1 LYS 63 HB2 0.01 0.02 -0.23 -0.04 1.87 1.63 2htjA1 LYS 63 HB3 0.01 -0.03 0.00 -0.04 1.79 1.73 2htjA1 LYS 63 HG2 0.01 -0.06 0.20 -0.04 1.46 1.57 2htjA1 LYS 63 HG3 0.01 0.15 -0.06 -0.04 1.46 1.53 2htjA1 LYS 63 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 2htjA1 LYS 63 HD3 0.01 -0.06 0.02 -0.04 1.68 1.60 2htjA1 LYS 63 HE2 0.01 0.06 0.04 -0.04 2.99 3.06 2htjA1 LYS 63 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2htjA1 GLN 64 H 0.01 0.19 0.13 -0.55 8.47 8.26 2htjA1 GLN 64 HA 0.00 -0.08 0.28 -0.75 4.36 3.81 2htjA1 GLN 64 HB2 0.00 0.30 -0.33 -0.04 2.15 2.08 2htjA1 GLN 64 HB3 0.00 0.01 0.19 -0.04 2.02 2.18 2htjA1 GLN 64 HG2 0.00 -0.06 -0.05 -0.04 2.40 2.26 2htjA1 GLN 64 HG3 0.00 0.09 -0.08 -0.04 2.39 2.36 2htjA1 GLN 64 HE21 0.00 0.06 0.03 -0.04 6.97 7.02 2htjA1 GLN 64 HE22 0.00 -0.10 0.10 -0.04 7.69 7.65 2htjA1 ALA 65 H 0.01 0.01 -0.73 -0.55 8.40 7.15 2htjA1 ALA 65 HA 0.00 0.21 0.62 -0.75 4.34 4.42 2htjA1 ALA 65 HB3 0.01 0.02 -0.01 -0.04 1.41 1.38 2htjA1 GLY 66 H 0.00 -0.18 -0.51 -0.55 8.43 7.20 2htjA1 GLY 66 HA2 0.00 0.21 0.52 -0.51 4.01 4.23 2htjA1 GLY 66 HA3 0.00 0.08 0.23 -0.51 4.01 3.82 2htjA1 GLN 67 H 0.00 0.05 0.03 -0.55 8.47 8.01 2htjA1 GLN 67 HA -0.00 0.29 0.65 -0.75 4.36 4.54 2htjA1 GLN 67 HB2 0.00 0.10 0.04 -0.04 2.15 2.25 2htjA1 GLN 67 HB3 0.00 -0.05 0.11 -0.04 2.02 2.04 2htjA1 GLN 67 HG2 -0.00 -0.09 0.20 -0.04 2.40 2.47 2htjA1 GLN 67 HG3 0.00 0.10 0.06 -0.04 2.39 2.51 2htjA1 GLN 67 HE21 0.00 -0.00 0.04 -0.04 6.97 6.97 2htjA1 GLN 67 HE22 0.00 0.04 0.05 -0.04 7.69 7.75 2htjA1 SER 68 H -0.00 0.15 -0.65 -0.55 8.46 7.42 2htjA1 SER 68 HA -0.00 -0.00 0.39 -0.75 4.49 4.12 2htjA1 SER 68 HB2 -0.00 0.08 0.04 -0.04 3.95 4.03 2htjA1 SER 68 HB3 -0.01 -0.01 0.13 -0.04 3.93 4.00 2htjA1 CYS 69 H -0.00 0.17 0.36 -0.55 8.50 8.48 2htjA1 CYS 69 HA -0.00 0.05 0.38 -0.75 4.58 4.25 2htjA1 CYS 69 HB2 -0.01 0.18 0.04 -0.04 2.97 3.14 2htjA1 CYS 69 HB3 -0.01 -0.00 0.15 -0.04 2.97 3.07 2htjA1 SER 70 H -0.00 0.46 -0.99 -0.55 8.46 7.39 2htjA1 SER 70 HA -0.00 -0.00 0.18 -0.75 4.49 3.91 2htjA1 SER 70 HB2 -0.00 -0.08 -0.66 -0.04 3.95 3.17 2htjA1 SER 70 HB3 -0.00 0.03 0.10 -0.04 3.93 4.02 2htjA1 SER 71 H -0.01 0.41 -0.74 -0.55 8.46 7.58 2htjA1 SER 71 HA -0.02 -0.02 0.22 -0.75 4.49 3.93 2htjA1 SER 71 HB2 -0.01 0.01 -0.57 -0.04 3.95 3.34 2htjA1 SER 71 HB3 -0.01 -0.02 0.18 -0.04 3.93 4.04 2htjA1 THR 72 H -0.01 0.27 -0.32 -0.55 8.28 7.67 2htjA1 THR 72 HA -0.00 0.19 0.73 -0.75 4.39 4.56 2htjA1 THR 72 HB 0.00 -0.05 0.15 -0.04 4.32 4.39 2htjA1 THR 72 HG23 0.00 0.09 -0.11 -0.04 1.22 1.16 2htjA1 THR 73 H -0.03 0.12 -0.45 -0.55 8.28 7.38 2htjA1 THR 73 HA -0.04 0.19 0.76 -0.75 4.39 4.54 2htjA1 THR 73 HB -0.04 0.03 0.10 -0.04 4.32 4.36 2htjA1 THR 73 HG23 -0.04 0.01 0.05 -0.04 1.22 1.19 2htjA1 LEU 74 H -0.05 0.22 -0.19 -0.55 8.37 7.79 2htjA1 LEU 74 HA -0.13 0.22 0.82 -0.75 4.35 4.51 2htjA1 LEU 74 HB2 -0.05 0.09 -0.02 -0.04 1.64 1.61 2htjA1 LEU 74 HB3 -0.07 0.03 0.12 -0.04 1.64 1.68 2htjA1 LEU 74 HG -0.04 -0.33 -0.52 -0.04 1.64 0.70 2htjA1 LEU 74 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.84 2htjA1 LEU 74 HD23 -0.05 0.11 -0.13 -0.04 0.89 0.77 2htjA1 GLU 75 H -0.09 0.05 -0.17 -0.55 8.60 7.85 2htjA1 GLU 75 HA -0.10 0.23 0.81 -0.75 4.29 4.48 2htjA1 GLU 75 HB2 -0.02 -0.06 -0.12 -0.04 2.09 1.86 2htjA1 GLU 75 HB3 0.03 0.05 0.03 -0.04 1.99 2.05 2htjA1 GLU 75 HG2 0.05 -0.01 0.11 -0.04 2.34 2.45 2htjA1 GLU 75 HG3 0.00 0.06 0.09 -0.04 2.34 2.45 2htjA1 HIS 76 H -0.29 0.05 -0.29 -0.55 8.41 7.33 2htjA1 HIS 76 HA -0.15 -0.01 0.24 -0.75 4.63 3.95 2htjA1 HIS 76 HB2 0.07 0.24 -0.34 -0.04 3.26 3.18 2htjA1 HIS 76 HB3 0.11 0.02 -0.21 -0.04 3.20 3.08 2htjA1 HIS 76 HD2 0.03 0.02 -0.16 -0.04 6.97 6.82 2htjA1 HIS 76 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.64 2htjA1 HIS 77 H -0.32 0.09 -0.03 -0.55 8.41 7.61 2htjA1 HIS 77 HA 0.06 0.02 0.31 -0.75 4.63 4.26 2htjA1 HIS 77 HB2 0.03 0.03 0.08 -0.04 3.26 3.37 2htjA1 HIS 77 HB3 0.01 -0.01 0.10 -0.04 3.20 3.26 2htjA1 HIS 77 HD2 -0.07 0.01 0.03 -0.04 6.97 6.90 2htjA1 HIS 77 HE1 -0.75 0.02 -0.08 -0.04 7.75 6.90 2htjA1 HIS 78 H 0.21 0.21 0.29 -0.55 8.41 8.57 2htjA1 HIS 78 HA -0.06 -0.06 0.44 -0.75 4.63 4.19 2htjA1 HIS 78 HB2 -0.03 -0.07 -0.11 -0.04 3.26 3.01 2htjA1 HIS 78 HB3 -0.03 0.21 0.05 -0.04 3.20 3.38 2htjA1 HIS 78 HD2 -0.24 -0.04 0.07 -0.04 6.97 6.71 2htjA1 HIS 78 HE1 -0.11 -0.02 0.01 -0.04 7.75 7.59 2htjA1 HIS 79 H -0.05 0.06 0.09 -0.55 8.41 7.96 2htjA1 HIS 79 HA 0.07 0.01 0.21 -0.75 4.63 4.16 2htjA1 HIS 79 HB2 -0.01 -0.00 0.04 -0.04 3.26 3.25 2htjA1 HIS 79 HB3 0.03 0.04 0.12 -0.04 3.20 3.34 2htjA1 HIS 79 HD2 0.03 0.03 0.07 -0.04 6.97 7.05 2htjA1 HIS 79 HE1 -0.11 0.01 -0.04 -0.04 7.75 7.56 2htjA1 HIS 80 H 0.10 0.06 0.07 -0.55 8.41 8.10 2htjA1 HIS 80 HA -0.15 -0.05 0.40 -0.75 4.63 4.07 2htjA1 HIS 80 HB2 0.13 -0.15 -0.38 -0.04 3.26 2.82 2htjA1 HIS 80 HB3 -0.16 0.16 0.26 -0.04 3.20 3.41 2htjA1 HIS 80 HD2 -0.02 -0.05 -0.02 -0.04 6.97 6.83 2htjA1 HIS 80 HE1 -0.07 -0.03 -0.03 -0.04 7.75 7.57 2htjA1 HIS 81 H -0.21 0.86 -0.01 -0.55 8.41 8.50 2htjA1 HIS 81 HA 0.12 -0.03 0.20 -0.75 4.63 4.17 2htjA1 HIS 81 HB2 -0.31 -0.12 0.07 -0.04 3.26 2.87 2htjA1 HIS 81 HB3 -0.13 0.59 -0.06 -0.04 3.20 3.56 2htjA1 HIS 81 HD2 0.08 -0.16 -0.37 -0.04 6.97 6.48 2htjA1 HIS 81 HE1 -0.00 -0.08 0.03 -0.04 7.75 7.64