============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 6 1.000 2.293 2.307 -6.107 -99.200 -91.000 PHE 33 1.000 -1.449 -1.363 1.925 -99.200 -91.000 TYR 34 0.840 -7.753 6.637 -1.707 -99.200 -91.000 PHE 35 1.000 -0.620 3.965 -1.959 -99.200 -91.000 TYR 53 0.840 9.412 -3.123 -5.444 -99.200 -91.000 PHE 70 1.000 -5.839 5.884 -14.088 -99.200 -91.000 TRP 90 1.040 -2.250 -12.498 7.953 -99.200 -91.000 TRP6 90 1.020 -3.747 -10.629 7.817 -99.200 -91.000 PHE 93 1.000 -0.671 -5.649 6.280 -99.200 -91.000 PHE 96 1.000 4.060 -0.167 7.056 -99.200 -91.000 TYR 100 0.840 2.152 5.075 8.100 -99.200 -91.000 PHE 108 1.000 -11.628 -0.064 8.333 -99.200 -91.000 HIS 115 0.900 -12.470 12.631 13.807 -99.200 -91.000 HIS 116 0.900 -17.534 18.726 12.344 -99.200 -91.000 HIS 117 0.900 -12.034 15.367 19.799 -99.200 -91.000 HIS 118 0.900 -8.760 19.396 14.843 -99.200 -91.000 HIS 119 0.900 -5.127 14.306 17.077 -99.200 -91.000 HIS 120 0.900 -13.427 10.421 21.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvoA9 MET 1 HA -0.02 0.01 0.15 -0.75 4.52 3.91 2kvoA9 MET 1 HB2 0.00 -0.03 0.02 -0.04 2.15 2.11 2kvoA9 MET 1 HB3 0.03 -0.09 -0.08 -0.04 2.03 1.84 2kvoA9 MET 1 HG2 0.02 0.15 -0.14 -0.04 2.63 2.62 2kvoA9 MET 1 HG3 -0.03 0.03 0.06 -0.04 2.56 2.58 2kvoA9 MET 1 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 2kvoA9 ALA 2 H 0.06 0.11 -0.03 -0.55 8.40 7.99 2kvoA9 ALA 2 HA 0.22 -0.05 0.33 -0.75 4.34 4.08 2kvoA9 ALA 2 HB3 -0.07 0.02 0.02 -0.04 1.41 1.34 2kvoA9 GLU 3 H 0.25 0.12 0.22 -0.55 8.60 8.64 2kvoA9 GLU 3 HA 0.43 0.18 0.64 -0.75 4.29 4.79 2kvoA9 GLU 3 HB2 0.17 0.13 0.04 -0.04 2.09 2.38 2kvoA9 GLU 3 HB3 0.18 0.17 -0.26 -0.04 1.99 2.04 2kvoA9 GLU 3 HG2 0.10 -0.13 -0.15 -0.04 2.34 2.12 2kvoA9 GLU 3 HG3 0.07 -0.01 -0.35 -0.04 2.34 2.01 2kvoA9 ILE 4 H 0.12 0.27 0.14 -0.55 8.25 8.23 2kvoA9 ILE 4 HA -0.15 0.15 0.96 -0.75 4.18 4.38 2kvoA9 ILE 4 HB 0.05 0.01 0.09 -0.04 1.89 2.00 2kvoA9 ILE 4 HG12 -0.61 -0.02 -0.11 -0.04 1.49 0.71 2kvoA9 ILE 4 HG13 -0.44 -0.00 -0.20 -0.04 1.21 0.53 2kvoA9 ILE 4 HG23 -0.34 -0.01 -0.18 -0.04 0.93 0.35 2kvoA9 ILE 4 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.76 2kvoA9 GLN 5 H -0.16 0.51 0.21 -0.55 8.47 8.49 2kvoA9 GLN 5 HA -0.19 0.05 0.69 -0.75 4.36 4.16 2kvoA9 GLN 5 HB2 -0.03 0.07 -0.14 -0.04 2.15 2.01 2kvoA9 GLN 5 HB3 -0.01 0.26 -0.14 -0.04 2.02 2.09 2kvoA9 GLN 5 HG2 -0.03 -0.00 -0.24 -0.04 2.40 2.09 2kvoA9 GLN 5 HG3 -0.05 -0.05 -0.13 -0.04 2.39 2.12 2kvoA9 GLN 5 HE21 -0.02 0.02 -0.09 -0.04 6.97 6.85 2kvoA9 GLN 5 HE22 -0.02 -0.09 -0.04 -0.04 7.69 7.51 2kvoA9 PHE 6 H -0.17 0.14 0.10 -0.55 8.34 7.86 2kvoA9 PHE 6 HA 0.04 0.04 0.58 -0.75 4.62 4.52 2kvoA9 PHE 6 HB2 -0.09 -0.06 0.11 -0.04 3.15 3.07 2kvoA9 PHE 6 HB3 -0.04 0.06 0.08 -0.04 3.06 3.11 2kvoA9 PHE 6 HD2 -0.17 0.10 0.00 -0.04 7.28 7.17 2kvoA9 PHE 6 HE2 -0.53 -0.00 -0.12 -0.04 7.38 6.68 2kvoA9 PHE 6 HZ -0.67 -0.00 -0.18 -0.04 7.32 6.43 2kvoA9 SER 7 H 0.09 0.06 -0.14 -0.55 8.46 7.91 2kvoA9 SER 7 HA -0.13 0.17 0.85 -0.75 4.49 4.62 2kvoA9 SER 7 HB2 0.01 -0.09 0.02 -0.04 3.95 3.85 2kvoA9 SER 7 HB3 -0.04 0.08 -0.08 -0.04 3.93 3.85 2kvoA9 LYS 8 H -0.25 0.16 0.04 -0.55 8.42 7.81 2kvoA9 LYS 8 HA -0.07 0.06 0.38 -0.75 4.32 3.93 2kvoA9 LYS 8 HB2 -0.09 0.01 -0.00 -0.04 1.87 1.74 2kvoA9 LYS 8 HB3 -0.20 0.04 0.05 -0.04 1.79 1.63 2kvoA9 LYS 8 HG2 -0.19 -0.04 0.10 -0.04 1.46 1.29 2kvoA9 LYS 8 HG3 -0.09 0.02 -0.14 -0.04 1.46 1.20 2kvoA9 LYS 8 HD2 -0.21 0.01 -0.01 -0.04 1.69 1.43 2kvoA9 LYS 8 HD3 -0.13 0.00 -0.02 -0.04 1.68 1.49 2kvoA9 LYS 8 HE2 -0.06 0.00 -0.08 -0.04 2.99 2.81 2kvoA9 LYS 8 HE3 -0.07 -0.00 -0.05 -0.04 2.99 2.83 2kvoA9 GLY 9 H -0.03 0.18 0.11 -0.55 8.43 8.14 2kvoA9 GLY 9 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 2kvoA9 GLY 9 HA3 -0.03 0.18 0.70 -0.51 4.01 4.35 2kvoA9 VAL 10 H -0.02 0.35 -0.24 -0.55 8.24 7.78 2kvoA9 VAL 10 HA 0.00 0.14 0.78 -0.75 4.13 4.29 2kvoA9 VAL 10 HB 0.01 -0.11 0.02 -0.04 2.12 1.99 2kvoA9 VAL 10 HG13 -0.01 0.01 -0.26 -0.04 0.97 0.67 2kvoA9 VAL 10 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.72 2kvoA9 ALA 11 H 0.02 0.13 0.09 -0.55 8.40 8.09 2kvoA9 ALA 11 HA 0.04 -0.03 0.35 -0.75 4.34 3.95 2kvoA9 ALA 11 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 2kvoA9 GLU 12 H 0.03 -0.03 -0.14 -0.55 8.60 7.91 2kvoA9 GLU 12 HA 0.04 0.16 0.31 -0.75 4.29 4.05 2kvoA9 GLU 12 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 2kvoA9 GLU 12 HB3 0.02 0.01 -0.09 -0.04 1.99 1.88 2kvoA9 GLU 12 HG2 0.02 -0.11 -0.01 -0.04 2.34 2.20 2kvoA9 GLU 12 HG3 0.03 0.03 -0.28 -0.04 2.34 2.08 2kvoA9 THR 13 H 0.05 0.10 0.03 -0.55 8.28 7.91 2kvoA9 THR 13 HA 0.06 0.08 0.38 -0.75 4.39 4.15 2kvoA9 THR 13 HB 0.04 0.09 0.06 -0.04 4.32 4.47 2kvoA9 THR 13 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.09 2kvoA9 VAL 14 H 0.07 0.09 0.32 -0.55 8.24 8.17 2kvoA9 VAL 14 HA 0.10 -0.09 0.41 -0.75 4.13 3.79 2kvoA9 VAL 14 HB 0.16 0.15 0.02 -0.04 2.12 2.40 2kvoA9 VAL 14 HG13 0.20 -0.09 0.07 -0.04 0.97 1.11 2kvoA9 VAL 14 HG23 0.10 -0.06 -0.41 -0.04 0.95 0.54 2kvoA9 VAL 15 H 0.10 0.04 0.06 -0.55 8.24 7.89 2kvoA9 VAL 15 HA 0.23 0.28 0.82 -0.75 4.13 4.70 2kvoA9 VAL 15 HB 0.08 -0.06 0.20 -0.04 2.12 2.30 2kvoA9 VAL 15 HG13 0.11 0.01 0.02 -0.04 0.97 1.07 2kvoA9 VAL 15 HG23 0.08 0.03 -0.23 -0.04 0.95 0.79 2kvoA9 PRO 16 HA -0.19 0.06 0.74 -0.51 4.44 4.53 2kvoA9 PRO 16 HB2 -0.65 0.03 -0.04 -0.04 2.28 1.57 2kvoA9 PRO 16 HB3 -0.75 -0.09 0.07 -0.04 2.02 1.21 2kvoA9 PRO 16 HG2 -0.16 0.03 0.03 -0.04 2.03 1.88 2kvoA9 PRO 16 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 2kvoA9 PRO 16 HD2 0.11 0.24 0.04 -0.04 3.68 4.03 2kvoA9 PRO 16 HD3 0.11 0.02 -0.24 -0.04 3.65 3.49 2kvoA9 GLU 17 H -0.10 0.38 0.39 -0.55 8.60 8.72 2kvoA9 GLU 17 HA -0.07 0.13 0.70 -0.75 4.29 4.31 2kvoA9 GLU 17 HB2 0.00 0.02 0.13 -0.04 2.09 2.21 2kvoA9 GLU 17 HB3 -0.02 -0.09 0.12 -0.04 1.99 1.95 2kvoA9 GLU 17 HG2 -0.14 -0.06 0.03 -0.04 2.34 2.13 2kvoA9 GLU 17 HG3 -0.16 0.05 -0.14 -0.04 2.34 2.05 2kvoA9 VAL 18 H -0.12 0.18 0.16 -0.55 8.24 7.91 2kvoA9 VAL 18 HA -0.50 0.20 0.96 -0.75 4.13 4.04 2kvoA9 VAL 18 HB -0.09 -0.00 0.08 -0.04 2.12 2.07 2kvoA9 VAL 18 HG13 -0.18 -0.01 -0.17 -0.04 0.97 0.56 2kvoA9 VAL 18 HG23 -0.14 0.03 -0.17 -0.04 0.95 0.63 2kvoA9 ARG 19 H -0.38 0.61 0.31 -0.55 8.46 8.45 2kvoA9 ARG 19 HA -0.26 0.14 0.85 -0.75 4.34 4.31 2kvoA9 ARG 19 HB2 -0.26 0.01 0.02 -0.04 1.90 1.63 2kvoA9 ARG 19 HB3 -0.42 0.02 -0.00 -0.04 1.80 1.35 2kvoA9 ARG 19 HG2 -0.86 0.01 -0.27 -0.04 1.67 0.51 2kvoA9 ARG 19 HG3 -0.35 -0.03 -0.66 -0.04 1.67 0.59 2kvoA9 ARG 19 HD2 -0.43 -0.01 -0.09 -0.04 3.22 2.65 2kvoA9 ARG 19 HD3 -0.39 -0.10 -0.12 -0.04 3.22 2.57 2kvoA9 LEU 20 H 0.26 0.17 0.19 -0.55 8.37 8.43 2kvoA9 LEU 20 HA 0.05 0.15 1.02 -0.75 4.35 4.81 2kvoA9 LEU 20 HB2 0.21 -0.01 0.11 -0.04 1.64 1.91 2kvoA9 LEU 20 HB3 0.18 0.03 0.06 -0.04 1.64 1.88 2kvoA9 LEU 20 HG 0.22 -0.04 -0.13 -0.04 1.64 1.65 2kvoA9 LEU 20 HD13 0.24 0.01 -0.03 -0.04 0.93 1.10 2kvoA9 LEU 20 HD23 0.19 0.02 -0.14 -0.04 0.89 0.93 2kvoA9 SER 21 H 0.07 0.77 0.47 -0.55 8.46 9.22 2kvoA9 SER 21 HA 0.07 0.10 0.66 -0.75 4.49 4.57 2kvoA9 SER 21 HB2 0.03 -0.01 -0.02 -0.04 3.95 3.91 2kvoA9 SER 21 HB3 0.03 0.06 -0.16 -0.04 3.93 3.81 2kvoA9 LYS 22 H 0.04 0.19 0.13 -0.55 8.42 8.23 2kvoA9 LYS 22 HA 0.06 0.07 0.96 -0.75 4.32 4.65 2kvoA9 LYS 22 HB2 0.03 -0.00 -0.05 -0.04 1.87 1.81 2kvoA9 LYS 22 HB3 0.02 0.00 0.04 -0.04 1.79 1.82 2kvoA9 LYS 22 HG2 0.02 0.20 -0.27 -0.04 1.46 1.37 2kvoA9 LYS 22 HG3 0.03 -0.05 -0.09 -0.04 1.46 1.31 2kvoA9 LYS 22 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 2kvoA9 LYS 22 HD3 0.00 0.00 -0.07 -0.04 1.68 1.57 2kvoA9 LYS 22 HE2 0.01 0.05 -0.07 -0.04 2.99 2.94 2kvoA9 LYS 22 HE3 0.00 -0.04 -0.07 -0.04 2.99 2.84 2kvoA9 SER 23 H 0.04 0.42 0.05 -0.55 8.46 8.42 2kvoA9 SER 23 HA 0.02 0.03 0.38 -0.75 4.49 4.18 2kvoA9 SER 23 HB2 0.03 0.25 -0.03 -0.04 3.95 4.15 2kvoA9 SER 23 HB3 0.03 -0.03 -0.10 -0.04 3.93 3.79 2kvoA9 LYS 24 H 0.02 0.18 0.19 -0.55 8.42 8.25 2kvoA9 LYS 24 HA 0.01 0.19 0.55 -0.75 4.32 4.32 2kvoA9 LYS 24 HB2 0.01 -0.02 0.09 -0.04 1.87 1.90 2kvoA9 LYS 24 HB3 0.01 0.04 0.10 -0.04 1.79 1.89 2kvoA9 LYS 24 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 2kvoA9 LYS 24 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 2kvoA9 LYS 24 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2kvoA9 LYS 24 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 2kvoA9 LYS 24 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2kvoA9 LYS 24 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2kvoA9 ASN 25 H 0.01 -0.01 -0.18 -0.55 8.53 7.81 2kvoA9 ASN 25 HA 0.01 0.23 0.63 -0.75 4.76 4.87 2kvoA9 ASN 25 HB2 0.01 -0.07 0.02 -0.04 2.88 2.80 2kvoA9 ASN 25 HB3 0.01 0.07 0.11 -0.04 2.79 2.94 2kvoA9 ASN 25 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 2kvoA9 ASN 25 HD22 0.01 0.01 -0.00 -0.04 7.74 7.71 2kvoA9 GLY 26 H 0.01 0.19 -0.72 -0.55 8.43 7.37 2kvoA9 GLY 26 HA2 0.01 0.08 0.22 -0.51 4.01 3.81 2kvoA9 GLY 26 HA3 0.01 0.16 0.48 -0.51 4.01 4.15 2kvoA9 GLN 27 H 0.02 -0.09 -0.38 -0.55 8.47 7.47 2kvoA9 GLN 27 HA 0.02 0.13 0.37 -0.75 4.36 4.12 2kvoA9 GLN 27 HB2 0.01 -0.04 -0.01 -0.04 2.15 2.07 2kvoA9 GLN 27 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 2kvoA9 GLN 27 HG2 0.01 0.02 0.08 -0.04 2.40 2.47 2kvoA9 GLN 27 HG3 0.01 0.03 0.01 -0.04 2.39 2.40 2kvoA9 GLN 27 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 2kvoA9 GLN 27 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2kvoA9 SER 28 H 0.03 0.48 -1.03 -0.55 8.46 7.40 2kvoA9 SER 28 HA 0.05 -0.00 0.29 -0.75 4.49 4.08 2kvoA9 SER 28 HB2 0.06 -0.06 -0.12 -0.04 3.95 3.78 2kvoA9 SER 28 HB3 0.06 0.19 -0.09 -0.04 3.93 4.05 2kvoA9 GLY 29 H 0.18 0.14 0.22 -0.55 8.43 8.43 2kvoA9 GLY 29 HA2 0.13 -0.05 0.60 -0.51 4.01 4.17 2kvoA9 GLY 29 HA3 0.35 0.03 0.42 -0.51 4.01 4.30 2kvoA9 MET 30 H 0.11 0.69 0.51 -0.55 8.47 9.24 2kvoA9 MET 30 HA -0.09 0.13 0.94 -0.75 4.52 4.76 2kvoA9 MET 30 HB2 -0.01 0.05 -0.05 -0.04 2.15 2.11 2kvoA9 MET 30 HB3 0.02 0.03 -0.29 -0.04 2.03 1.75 2kvoA9 MET 30 HG2 0.03 0.07 -0.31 -0.04 2.63 2.38 2kvoA9 MET 30 HG3 0.01 -0.00 -0.45 -0.04 2.56 2.07 2kvoA9 MET 30 HE3 0.02 -0.00 -0.24 -0.04 2.10 1.83 2kvoA9 ALA 31 H -0.10 0.61 0.38 -0.55 8.40 8.74 2kvoA9 ALA 31 HA -0.08 0.14 1.12 -0.75 4.34 4.77 2kvoA9 ALA 31 HB3 -0.20 -0.00 0.02 -0.04 1.41 1.18 2kvoA9 LYS 32 H -0.16 0.79 0.36 -0.55 8.42 8.85 2kvoA9 LYS 32 HA 0.06 0.28 1.10 -0.75 4.32 5.01 2kvoA9 LYS 32 HB2 -0.04 -0.05 -0.09 -0.04 1.87 1.65 2kvoA9 LYS 32 HB3 -0.10 -0.06 0.00 -0.04 1.79 1.59 2kvoA9 LYS 32 HG2 0.05 0.07 -0.06 -0.04 1.46 1.48 2kvoA9 LYS 32 HG3 0.05 0.03 -0.02 -0.04 1.46 1.48 2kvoA9 LYS 32 HD2 -0.03 -0.03 -0.11 -0.04 1.69 1.47 2kvoA9 LYS 32 HD3 0.03 -0.01 -0.10 -0.04 1.68 1.55 2kvoA9 LYS 32 HE2 0.01 -0.01 -0.11 -0.04 2.99 2.83 2kvoA9 LYS 32 HE3 0.01 0.00 -0.15 -0.04 2.99 2.82 2kvoA9 PHE 33 H 0.27 0.62 0.40 -0.55 8.34 9.08 2kvoA9 PHE 33 HA -0.09 0.32 1.01 -0.75 4.62 5.10 2kvoA9 PHE 33 HB2 0.18 -0.05 0.08 -0.04 3.15 3.32 2kvoA9 PHE 33 HB3 -0.18 0.01 -0.06 -0.04 3.06 2.79 2kvoA9 PHE 33 HD2 -0.10 0.07 -0.18 -0.04 7.28 7.03 2kvoA9 PHE 33 HE2 -0.05 -0.00 -0.16 -0.04 7.38 7.12 2kvoA9 PHE 33 HZ -0.02 -0.01 -0.14 -0.04 7.32 7.10 2kvoA9 TYR 34 H -0.14 0.54 0.27 -0.55 8.29 8.41 2kvoA9 TYR 34 HA 0.08 0.26 1.05 -0.75 4.56 5.20 2kvoA9 TYR 34 HB2 -0.07 0.00 -0.11 -0.04 3.06 2.84 2kvoA9 TYR 34 HB3 -0.13 -0.05 0.16 -0.04 2.98 2.91 2kvoA9 TYR 34 HD2 -0.02 -0.01 -0.05 -0.04 7.15 7.02 2kvoA9 TYR 34 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.71 2kvoA9 PHE 35 H -0.15 0.65 0.33 -0.55 8.34 8.62 2kvoA9 PHE 35 HA -0.11 0.13 0.95 -0.75 4.62 4.83 2kvoA9 PHE 35 HB2 -0.10 -0.10 0.21 -0.04 3.15 3.12 2kvoA9 PHE 35 HB3 -0.03 0.01 0.02 -0.04 3.06 3.02 2kvoA9 PHE 35 HD2 0.02 0.13 -0.11 -0.04 7.28 7.28 2kvoA9 PHE 35 HE2 -0.02 0.06 -0.19 -0.04 7.38 7.19 2kvoA9 PHE 35 HZ -0.33 0.00 -0.17 -0.04 7.32 6.78 2kvoA9 LEU 36 H -0.06 0.22 0.13 -0.55 8.37 8.12 2kvoA9 LEU 36 HA -0.12 0.10 0.84 -0.75 4.35 4.41 2kvoA9 LEU 36 HB2 0.18 -0.03 0.07 -0.04 1.64 1.81 2kvoA9 LEU 36 HB3 0.06 0.04 0.18 -0.04 1.64 1.88 2kvoA9 LEU 36 HG 0.06 0.05 -0.24 -0.04 1.64 1.47 2kvoA9 LEU 36 HD13 0.12 -0.01 0.06 -0.04 0.93 1.06 2kvoA9 LEU 36 HD23 0.09 -0.00 0.01 -0.04 0.89 0.95 2kvoA9 GLU 37 H -0.02 0.39 0.35 -0.55 8.60 8.77 2kvoA9 GLU 37 HA 0.00 0.11 0.37 -0.75 4.29 4.02 2kvoA9 GLU 37 HB2 0.03 0.01 -0.16 -0.04 2.09 1.93 2kvoA9 GLU 37 HB3 0.02 -0.03 0.19 -0.04 1.99 2.13 2kvoA9 GLU 37 HG2 0.02 0.05 0.14 -0.04 2.34 2.51 2kvoA9 GLU 37 HG3 0.03 0.01 0.14 -0.04 2.34 2.48 2kvoA9 PRO 38 HA 0.07 0.13 0.42 -0.51 4.44 4.55 2kvoA9 PRO 38 HB2 0.06 -0.16 -0.03 -0.04 2.28 2.11 2kvoA9 PRO 38 HB3 0.17 0.06 -0.00 -0.04 2.02 2.20 2kvoA9 PRO 38 HG2 -0.02 0.00 -0.12 -0.04 2.03 1.85 2kvoA9 PRO 38 HG3 0.05 0.01 -0.08 -0.04 2.03 1.97 2kvoA9 PRO 38 HD2 -0.02 0.15 -0.06 -0.04 3.68 3.71 2kvoA9 PRO 38 HD3 0.01 0.09 -0.64 -0.04 3.65 3.07 2kvoA9 THR 39 H 0.05 0.20 0.21 -0.55 8.28 8.19 2kvoA9 THR 39 HA 0.02 0.19 0.50 -0.75 4.39 4.34 2kvoA9 THR 39 HB 0.02 0.00 0.13 -0.04 4.32 4.43 2kvoA9 THR 39 HG23 0.03 0.04 0.10 -0.04 1.22 1.35 2kvoA9 ILE 40 H 0.03 0.10 -0.33 -0.55 8.25 7.50 2kvoA9 ILE 40 HA 0.01 -0.01 0.37 -0.75 4.18 3.80 2kvoA9 ILE 40 HB 0.06 -0.02 0.07 -0.04 1.89 1.96 2kvoA9 ILE 40 HG12 -0.00 0.00 -0.00 -0.04 1.49 1.45 2kvoA9 ILE 40 HG13 -0.03 0.05 0.14 -0.04 1.21 1.33 2kvoA9 ILE 40 HG23 -0.07 0.02 -0.22 -0.04 0.93 0.62 2kvoA9 ILE 40 HD13 0.06 -0.01 -0.02 -0.04 0.88 0.87 2kvoA9 LEU 41 H -0.00 0.13 -1.22 -0.55 8.37 6.73 2kvoA9 LEU 41 HA -0.03 0.17 0.60 -0.75 4.35 4.34 2kvoA9 LEU 41 HB2 -0.00 0.10 -0.05 -0.04 1.64 1.65 2kvoA9 LEU 41 HB3 -0.00 -0.02 0.00 -0.04 1.64 1.58 2kvoA9 LEU 41 HG -0.03 -0.07 -0.24 -0.04 1.64 1.26 2kvoA9 LEU 41 HD13 -0.03 0.03 -0.20 -0.04 0.93 0.69 2kvoA9 LEU 41 HD23 -0.08 -0.02 -0.19 -0.04 0.89 0.57 2kvoA9 ALA 42 H 0.00 0.41 -0.02 -0.55 8.40 8.24 2kvoA9 ALA 42 HA 0.00 0.15 0.66 -0.75 4.34 4.40 2kvoA9 ALA 42 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 2kvoA9 LYS 43 H -0.00 0.07 -0.21 -0.55 8.42 7.73 2kvoA9 LYS 43 HA -0.00 0.16 0.68 -0.75 4.32 4.40 2kvoA9 LYS 43 HB2 -0.00 -0.12 0.13 -0.04 1.87 1.84 2kvoA9 LYS 43 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.74 2kvoA9 LYS 43 HG2 0.00 0.06 -0.05 -0.04 1.46 1.43 2kvoA9 LYS 43 HG3 0.00 0.01 -0.08 -0.04 1.46 1.36 2kvoA9 LYS 43 HD2 0.01 -0.10 -0.04 -0.04 1.69 1.51 2kvoA9 LYS 43 HD3 0.00 0.05 -0.03 -0.04 1.68 1.66 2kvoA9 LYS 43 HE2 0.00 0.07 -0.01 -0.04 2.99 3.01 2kvoA9 LYS 43 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2kvoA9 GLU 44 H -0.02 0.06 0.02 -0.55 8.60 8.12 2kvoA9 GLU 44 HA -0.02 0.11 0.75 -0.75 4.29 4.38 2kvoA9 GLU 44 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.05 2kvoA9 GLU 44 HB3 -0.03 0.04 -0.04 -0.04 1.99 1.91 2kvoA9 GLU 44 HG2 -0.02 0.02 -0.07 -0.04 2.34 2.23 2kvoA9 GLU 44 HG3 -0.02 0.06 -0.13 -0.04 2.34 2.22 2kvoA9 SER 45 H -0.02 0.09 0.09 -0.55 8.46 8.08 2kvoA9 SER 45 HA -0.01 0.19 0.41 -0.75 4.49 4.32 2kvoA9 SER 45 HB2 -0.01 0.13 0.09 -0.04 3.95 4.12 2kvoA9 SER 45 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.91 2kvoA9 THR 46 H 0.02 0.19 0.18 -0.55 8.28 8.11 2kvoA9 THR 46 HA -0.12 0.14 0.40 -0.75 4.39 4.05 2kvoA9 THR 46 HB 0.11 0.01 0.02 -0.04 4.32 4.43 2kvoA9 THR 46 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 2kvoA9 ASP 47 H 0.00 0.05 -0.17 -0.55 8.40 7.74 2kvoA9 ASP 47 HA -0.00 0.14 0.43 -0.75 4.63 4.45 2kvoA9 ASP 47 HB2 -0.02 -0.04 0.01 -0.04 2.71 2.61 2kvoA9 ASP 47 HB3 -0.02 0.05 0.03 -0.04 2.70 2.72 2kvoA9 ASP 48 H -0.04 0.14 -0.74 -0.55 8.40 7.22 2kvoA9 ASP 48 HA -0.02 0.10 0.48 -0.75 4.63 4.44 2kvoA9 ASP 48 HB2 -0.02 -0.11 0.02 -0.04 2.71 2.56 2kvoA9 ASP 48 HB3 -0.04 0.18 -0.04 -0.04 2.70 2.76 2kvoA9 ILE 49 H -0.08 0.28 -0.55 -0.55 8.25 7.35 2kvoA9 ILE 49 HA -0.06 0.05 0.65 -0.75 4.18 4.07 2kvoA9 ILE 49 HB -0.28 0.15 0.13 -0.04 1.89 1.84 2kvoA9 ILE 49 HG12 -0.25 -0.05 -0.08 -0.04 1.49 1.06 2kvoA9 ILE 49 HG13 -0.19 0.13 -0.13 -0.04 1.21 0.98 2kvoA9 ILE 49 HG23 -0.57 -0.02 -0.12 -0.04 0.93 0.17 2kvoA9 ILE 49 HD13 -0.71 -0.01 -0.07 -0.04 0.88 0.04 2kvoA9 THR 50 H 0.02 0.18 0.11 -0.55 8.28 8.04 2kvoA9 THR 50 HA -0.01 0.11 0.56 -0.75 4.39 4.30 2kvoA9 THR 50 HB -0.00 0.12 -0.14 -0.04 4.32 4.26 2kvoA9 THR 50 HG23 0.02 0.03 -0.14 -0.04 1.22 1.09 2kvoA9 GLY 51 H 0.09 0.14 0.05 -0.55 8.43 8.17 2kvoA9 GLY 51 HA2 -0.01 0.04 0.49 -0.51 4.01 4.02 2kvoA9 GLY 51 HA3 0.03 0.06 0.36 -0.51 4.01 3.94 2kvoA9 MET 52 H -0.13 0.89 0.42 -0.55 8.47 9.11 2kvoA9 MET 52 HA -0.06 0.09 0.89 -0.75 4.52 4.68 2kvoA9 MET 52 HB2 -0.06 -0.01 -0.10 -0.04 2.15 1.94 2kvoA9 MET 52 HB3 -0.17 0.04 0.05 -0.04 2.03 1.91 2kvoA9 MET 52 HG2 -0.34 -0.01 -0.44 -0.04 2.63 1.80 2kvoA9 MET 52 HG3 -0.57 -0.04 -0.15 -0.04 2.56 1.76 2kvoA9 MET 52 HE3 -0.25 -0.01 -0.18 -0.04 2.10 1.62 2kvoA9 TYR 53 H -0.00 0.29 0.09 -0.55 8.29 8.11 2kvoA9 TYR 53 HA -0.11 0.13 0.97 -0.75 4.56 4.79 2kvoA9 TYR 53 HB2 -0.10 0.26 0.16 -0.04 3.06 3.33 2kvoA9 TYR 53 HB3 -0.08 -0.05 -0.06 -0.04 2.98 2.75 2kvoA9 TYR 53 HD2 -0.04 0.06 -0.06 -0.04 7.15 7.06 2kvoA9 TYR 53 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.72 2kvoA9 LEU 54 H -0.13 0.70 0.31 -0.55 8.37 8.71 2kvoA9 LEU 54 HA -0.25 0.13 0.85 -0.75 4.35 4.32 2kvoA9 LEU 54 HB2 -0.18 -0.14 0.21 -0.04 1.64 1.48 2kvoA9 LEU 54 HB3 -0.38 0.04 -0.04 -0.04 1.64 1.21 2kvoA9 LEU 54 HG -0.26 0.07 -0.13 -0.04 1.64 1.28 2kvoA9 LEU 54 HD13 -0.19 -0.02 -0.13 -0.04 0.93 0.55 2kvoA9 LEU 54 HD23 -0.56 0.01 -0.23 -0.04 0.89 0.08 2kvoA9 ILE 55 H -0.10 0.48 0.27 -0.55 8.25 8.35 2kvoA9 ILE 55 HA 0.02 0.10 0.96 -0.75 4.18 4.51 2kvoA9 ILE 55 HB 0.07 0.12 0.31 -0.04 1.89 2.35 2kvoA9 ILE 55 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.42 2kvoA9 ILE 55 HG13 0.02 -0.00 -0.09 -0.04 1.21 1.09 2kvoA9 ILE 55 HG23 0.06 -0.03 -0.00 -0.04 0.93 0.92 2kvoA9 ILE 55 HD13 -0.00 0.05 -0.26 -0.04 0.88 0.62 2kvoA9 ASP 56 H 0.05 0.56 0.33 -0.55 8.40 8.80 2kvoA9 ASP 56 HA 0.28 0.21 0.84 -0.75 4.63 5.21 2kvoA9 ASP 56 HB2 0.09 -0.01 -0.18 -0.04 2.71 2.57 2kvoA9 ASP 56 HB3 0.07 0.05 -0.04 -0.04 2.70 2.74 2kvoA9 ASP 57 H 0.07 0.06 0.01 -0.55 8.40 8.00 2kvoA9 ASP 57 HA 0.04 0.04 0.40 -0.75 4.63 4.35 2kvoA9 ASP 57 HB2 0.04 -0.00 -0.21 -0.04 2.71 2.50 2kvoA9 ASP 57 HB3 0.04 0.11 0.25 -0.04 2.70 3.06 2kvoA9 GLU 58 H 0.04 0.95 0.36 -0.55 8.60 9.40 2kvoA9 GLU 58 HA 0.02 0.07 0.46 -0.75 4.29 4.09 2kvoA9 GLU 58 HB2 0.04 0.05 0.08 -0.04 2.09 2.22 2kvoA9 GLU 58 HB3 0.03 -0.04 0.13 -0.04 1.99 2.07 2kvoA9 GLU 58 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 2kvoA9 GLU 58 HG3 0.03 0.03 0.10 -0.04 2.34 2.45 2kvoA9 GLY 59 H 0.04 0.01 -0.99 -0.55 8.43 6.93 2kvoA9 GLY 59 HA2 0.02 0.07 0.23 -0.51 4.01 3.83 2kvoA9 GLY 59 HA3 0.02 0.09 0.34 -0.51 4.01 3.95 2kvoA9 GLU 60 H 0.01 0.25 0.15 -0.55 8.60 8.47 2kvoA9 GLU 60 HA -0.01 0.18 0.84 -0.75 4.29 4.55 2kvoA9 GLU 60 HB2 0.03 0.16 0.07 -0.04 2.09 2.30 2kvoA9 GLU 60 HB3 0.02 -0.08 -0.10 -0.04 1.99 1.79 2kvoA9 GLU 60 HG2 0.02 -0.07 0.02 -0.04 2.34 2.28 2kvoA9 GLU 60 HG3 0.03 -0.01 -0.17 -0.04 2.34 2.16 2kvoA9 ILE 61 H -0.07 0.46 0.26 -0.55 8.25 8.36 2kvoA9 ILE 61 HA -0.06 0.14 0.93 -0.75 4.18 4.45 2kvoA9 ILE 61 HB -0.10 -0.02 0.05 -0.04 1.89 1.78 2kvoA9 ILE 61 HG12 -0.03 0.04 -0.08 -0.04 1.49 1.37 2kvoA9 ILE 61 HG13 -0.03 -0.07 -0.48 -0.04 1.21 0.59 2kvoA9 ILE 61 HG23 -0.08 -0.01 -0.15 -0.04 0.93 0.64 2kvoA9 ILE 61 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.70 2kvoA9 ILE 62 H -0.11 0.17 0.18 -0.55 8.25 7.94 2kvoA9 ILE 62 HA -0.38 0.29 1.07 -0.75 4.18 4.41 2kvoA9 ILE 62 HB -0.17 -0.04 0.16 -0.04 1.89 1.80 2kvoA9 ILE 62 HG12 -0.11 0.03 -0.04 -0.04 1.49 1.32 2kvoA9 ILE 62 HG13 -0.17 0.01 -0.22 -0.04 1.21 0.78 2kvoA9 ILE 62 HG23 -0.61 0.02 -0.10 -0.04 0.93 0.20 2kvoA9 ILE 62 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.77 2kvoA9 THR 63 H -0.29 0.74 0.39 -0.55 8.28 8.58 2kvoA9 THR 63 HA -0.12 0.11 0.85 -0.75 4.39 4.48 2kvoA9 THR 63 HB -0.14 0.03 -0.03 -0.04 4.32 4.14 2kvoA9 THR 63 HG23 -0.06 -0.01 -0.05 -0.04 1.22 1.06 2kvoA9 ARG 64 H -0.06 0.09 0.10 -0.55 8.46 8.03 2kvoA9 ARG 64 HA -0.04 0.12 0.73 -0.75 4.34 4.41 2kvoA9 ARG 64 HB2 -0.02 -0.03 0.25 -0.04 1.90 2.06 2kvoA9 ARG 64 HB3 -0.01 0.05 0.17 -0.04 1.80 1.97 2kvoA9 ARG 64 HG2 -0.06 -0.09 -0.10 -0.04 1.67 1.38 2kvoA9 ARG 64 HG3 -0.03 0.02 0.05 -0.04 1.67 1.67 2kvoA9 ARG 64 HD2 -0.02 0.08 0.08 -0.04 3.22 3.32 2kvoA9 ARG 64 HD3 -0.05 -0.01 0.05 -0.04 3.22 3.17 2kvoA9 GLU 65 H -0.01 0.10 0.13 -0.55 8.60 8.28 2kvoA9 GLU 65 HA 0.02 0.01 0.38 -0.75 4.29 3.94 2kvoA9 GLU 65 HB2 0.01 0.25 0.02 -0.04 2.09 2.33 2kvoA9 GLU 65 HB3 0.03 -0.06 0.18 -0.04 1.99 2.10 2kvoA9 GLU 65 HG2 -0.00 -0.11 0.07 -0.04 2.34 2.26 2kvoA9 GLU 65 HG3 0.00 0.01 0.02 -0.04 2.34 2.34 2kvoA9 VAL 66 H 0.02 0.12 -0.03 -0.55 8.24 7.81 2kvoA9 VAL 66 HA 0.09 0.14 1.00 -0.75 4.13 4.60 2kvoA9 VAL 66 HB 0.01 -0.02 -0.09 -0.04 2.12 1.99 2kvoA9 VAL 66 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 2kvoA9 VAL 66 HG23 0.12 -0.01 -0.41 -0.04 0.95 0.62 2kvoA9 LYS 67 H 0.06 0.75 0.42 -0.55 8.42 9.10 2kvoA9 LYS 67 HA 0.02 0.13 0.91 -0.75 4.32 4.63 2kvoA9 LYS 67 HB2 0.05 -0.00 -0.03 -0.04 1.87 1.85 2kvoA9 LYS 67 HB3 0.04 0.01 -0.04 -0.04 1.79 1.76 2kvoA9 LYS 67 HG2 0.04 0.06 -0.07 -0.04 1.46 1.45 2kvoA9 LYS 67 HG3 0.04 -0.10 -0.52 -0.04 1.46 0.84 2kvoA9 LYS 67 HD2 0.05 -0.02 -0.15 -0.04 1.69 1.53 2kvoA9 LYS 67 HD3 0.04 0.01 -0.08 -0.04 1.68 1.61 2kvoA9 LYS 67 HE2 0.03 -0.03 -0.13 -0.04 2.99 2.82 2kvoA9 LYS 67 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.88 2kvoA9 GLY 68 H 0.02 0.19 0.17 -0.55 8.43 8.25 2kvoA9 GLY 68 HA2 -0.26 0.04 0.98 -0.51 4.01 4.26 2kvoA9 GLY 68 HA3 -0.39 0.03 0.32 -0.51 4.01 3.46 2kvoA9 LYS 69 H -0.33 0.39 0.38 -0.55 8.42 8.31 2kvoA9 LYS 69 HA -0.11 0.11 0.82 -0.75 4.32 4.38 2kvoA9 LYS 69 HB2 -0.06 0.06 0.01 -0.04 1.87 1.84 2kvoA9 LYS 69 HB3 0.00 -0.00 -0.02 -0.04 1.79 1.73 2kvoA9 LYS 69 HG2 0.03 0.04 -0.09 -0.04 1.46 1.39 2kvoA9 LYS 69 HG3 0.01 -0.05 -0.25 -0.04 1.46 1.13 2kvoA9 LYS 69 HD2 0.24 -0.00 -0.18 -0.04 1.69 1.70 2kvoA9 LYS 69 HD3 0.12 0.01 -0.09 -0.04 1.68 1.68 2kvoA9 LYS 69 HE2 0.10 -0.01 -0.13 -0.04 2.99 2.91 2kvoA9 LYS 69 HE3 0.12 -0.01 -0.09 -0.04 2.99 2.97 2kvoA9 PHE 70 H 0.08 0.23 0.16 -0.55 8.34 8.25 2kvoA9 PHE 70 HA 0.01 0.01 0.81 -0.75 4.62 4.69 2kvoA9 PHE 70 HB2 0.00 0.02 0.01 -0.04 3.15 3.14 2kvoA9 PHE 70 HB3 -0.00 0.01 -0.07 -0.04 3.06 2.95 2kvoA9 PHE 70 HD2 -0.01 0.02 0.01 -0.04 7.28 7.26 2kvoA9 PHE 70 HE2 -0.03 0.00 0.01 -0.04 7.38 7.32 2kvoA9 PHE 70 HZ -0.05 0.00 -0.06 -0.04 7.32 7.17 2kvoA9 ILE 71 H 0.14 0.21 0.04 -0.55 8.25 8.10 2kvoA9 ILE 71 HA 0.08 0.15 0.85 -0.75 4.18 4.50 2kvoA9 ILE 71 HB 0.06 0.06 0.05 -0.04 1.89 2.02 2kvoA9 ILE 71 HG12 0.05 0.05 -0.11 -0.04 1.49 1.44 2kvoA9 ILE 71 HG13 0.05 -0.10 -0.44 -0.04 1.21 0.68 2kvoA9 ILE 71 HG23 0.04 0.02 -0.11 -0.04 0.93 0.85 2kvoA9 ILE 71 HD13 0.05 0.01 -0.05 -0.04 0.88 0.85 2kvoA9 ASN 72 H 0.05 0.15 0.07 -0.55 8.53 8.26 2kvoA9 ASN 72 HA 0.03 -0.02 0.30 -0.75 4.76 4.32 2kvoA9 ASN 72 HB2 0.02 0.05 0.07 -0.04 2.88 2.97 2kvoA9 ASN 72 HB3 0.03 0.00 0.13 -0.04 2.79 2.91 2kvoA9 ASN 72 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 2kvoA9 ASN 72 HD22 0.02 0.06 0.20 -0.04 7.74 7.99 2kvoA9 GLY 73 H 0.04 0.05 0.13 -0.55 8.43 8.10 2kvoA9 GLY 73 HA2 0.02 -0.04 0.39 -0.51 4.01 3.87 2kvoA9 GLY 73 HA3 0.03 0.13 0.65 -0.51 4.01 4.32 2kvoA9 ARG 74 H 0.06 0.42 0.13 -0.55 8.46 8.52 2kvoA9 ARG 74 HA 0.07 0.02 0.46 -0.75 4.34 4.13 2kvoA9 ARG 74 HB2 0.04 0.04 0.03 -0.04 1.90 1.97 2kvoA9 ARG 74 HB3 0.03 0.16 0.14 -0.04 1.80 2.10 2kvoA9 ARG 74 HG2 0.03 -0.08 -0.46 -0.04 1.67 1.12 2kvoA9 ARG 74 HG3 0.04 0.00 -0.13 -0.04 1.67 1.54 2kvoA9 ARG 74 HD2 0.02 0.00 -0.06 -0.04 3.22 3.14 2kvoA9 ARG 74 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.09 2kvoA9 PRO 75 HA 0.12 -0.07 0.45 -0.51 4.44 4.43 2kvoA9 PRO 75 HB2 0.04 0.08 0.10 -0.04 2.28 2.45 2kvoA9 PRO 75 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 2kvoA9 PRO 75 HG2 0.11 0.07 0.12 -0.04 2.03 2.29 2kvoA9 PRO 75 HG3 0.39 -0.01 0.11 -0.04 2.03 2.47 2kvoA9 PRO 75 HD2 0.09 0.17 0.24 -0.04 3.68 4.13 2kvoA9 PRO 75 HD3 0.18 0.09 0.18 -0.04 3.65 4.05 2kvoA9 THR 76 H -0.03 0.11 0.42 -0.55 8.28 8.23 2kvoA9 THR 76 HA 0.01 0.20 0.95 -0.75 4.39 4.80 2kvoA9 THR 76 HB 0.02 -0.03 0.13 -0.04 4.32 4.41 2kvoA9 THR 76 HG23 0.04 -0.01 0.04 -0.04 1.22 1.24 2kvoA9 ALA 77 H -0.11 0.32 0.38 -0.55 8.40 8.44 2kvoA9 ALA 77 HA -0.13 0.17 0.82 -0.75 4.34 4.45 2kvoA9 ALA 77 HB3 -0.15 0.01 0.04 -0.04 1.41 1.27 2kvoA9 ILE 78 H -0.15 0.43 0.39 -0.55 8.25 8.37 2kvoA9 ILE 78 HA -0.15 -0.07 1.11 -0.75 4.18 4.31 2kvoA9 ILE 78 HB -0.08 -0.04 0.08 -0.04 1.89 1.81 2kvoA9 ILE 78 HG12 -0.29 -0.01 -0.01 -0.04 1.49 1.13 2kvoA9 ILE 78 HG13 -0.19 -0.07 -0.49 -0.04 1.21 0.42 2kvoA9 ILE 78 HG23 -0.18 0.04 -0.05 -0.04 0.93 0.70 2kvoA9 ILE 78 HD13 -0.33 0.00 -0.12 -0.04 0.88 0.39 2kvoA9 GLU 79 H 0.02 0.78 0.49 -0.55 8.60 9.35 2kvoA9 GLU 79 HA 0.31 0.33 1.01 -0.75 4.29 5.18 2kvoA9 GLU 79 HB2 0.20 -0.04 -0.10 -0.04 2.09 2.11 2kvoA9 GLU 79 HB3 0.10 -0.04 -0.01 -0.04 1.99 2.00 2kvoA9 GLU 79 HG2 0.14 -0.02 -0.11 -0.04 2.34 2.31 2kvoA9 GLU 79 HG3 0.19 0.23 0.17 -0.04 2.34 2.88 2kvoA9 ALA 80 H 0.29 0.44 0.37 -0.55 8.40 8.96 2kvoA9 ALA 80 HA 0.14 0.04 0.81 -0.75 4.34 4.57 2kvoA9 ALA 80 HB3 0.21 0.06 -0.03 -0.04 1.41 1.61 2kvoA9 THR 81 H 0.10 0.54 0.27 -0.55 8.28 8.64 2kvoA9 THR 81 HA 0.13 0.31 1.08 -0.75 4.39 5.15 2kvoA9 THR 81 HB 0.05 -0.04 0.06 -0.04 4.32 4.35 2kvoA9 THR 81 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.98 2kvoA9 VAL 82 H 0.11 0.72 0.33 -0.55 8.24 8.85 2kvoA9 VAL 82 HA -0.01 0.13 0.87 -0.75 4.13 4.37 2kvoA9 VAL 82 HB 0.14 -0.03 0.09 -0.04 2.12 2.29 2kvoA9 VAL 82 HG13 -0.09 -0.02 -0.23 -0.04 0.97 0.59 2kvoA9 VAL 82 HG23 0.03 -0.00 -0.24 -0.04 0.95 0.70 2kvoA9 ILE 83 H -0.06 0.15 0.13 -0.55 8.25 7.92 2kvoA9 ILE 83 HA -0.06 0.23 0.86 -0.75 4.18 4.45 2kvoA9 ILE 83 HB -0.04 -0.08 0.13 -0.04 1.89 1.87 2kvoA9 ILE 83 HG12 -0.02 -0.04 0.00 -0.04 1.49 1.39 2kvoA9 ILE 83 HG13 -0.01 -0.00 -0.01 -0.04 1.21 1.15 2kvoA9 ILE 83 HG23 -0.00 0.02 -0.08 -0.04 0.93 0.82 2kvoA9 ILE 83 HD13 -0.00 0.01 -0.33 -0.04 0.88 0.52 2kvoA9 LEU 84 H -0.12 0.69 0.22 -0.55 8.37 8.61 2kvoA9 LEU 84 HA -0.29 0.03 0.82 -0.75 4.35 4.16 2kvoA9 LEU 84 HB2 -0.65 0.03 0.03 -0.04 1.64 1.01 2kvoA9 LEU 84 HB3 -1.53 -0.03 -0.10 -0.04 1.64 -0.07 2kvoA9 LEU 84 HG -0.65 0.02 -0.34 -0.04 1.64 0.62 2kvoA9 LEU 84 HD13 -2.24 -0.00 -0.17 -0.04 0.93 -1.53 2kvoA9 LEU 84 HD23 -0.50 0.02 -0.27 -0.04 0.89 0.09 2kvoA9 ASN 85 H -0.04 0.08 0.10 -0.55 8.53 8.13 2kvoA9 ASN 85 HA 0.15 0.17 0.85 -0.75 4.76 5.17 2kvoA9 ASN 85 HB2 0.02 -0.06 0.12 -0.04 2.88 2.91 2kvoA9 ASN 85 HB3 0.05 0.01 -0.03 -0.04 2.79 2.77 2kvoA9 ASN 85 HD21 0.03 0.04 -0.18 -0.04 7.03 6.88 2kvoA9 ASN 85 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.68 2kvoA9 SER 86 H 0.03 0.02 0.16 -0.55 8.46 8.12 2kvoA9 SER 86 HA 0.08 0.11 0.48 -0.75 4.49 4.40 2kvoA9 SER 86 HB2 0.02 0.05 0.18 -0.04 3.95 4.16 2kvoA9 SER 86 HB3 0.04 -0.15 0.03 -0.04 3.93 3.81 2kvoA9 GLN 87 H 0.10 0.16 0.21 -0.55 8.47 8.39 2kvoA9 GLN 87 HA 0.29 0.12 0.44 -0.75 4.36 4.46 2kvoA9 GLN 87 HB2 0.08 0.01 0.19 -0.04 2.15 2.39 2kvoA9 GLN 87 HB3 0.08 0.03 0.01 -0.04 2.02 2.10 2kvoA9 GLN 87 HG2 0.07 -0.03 0.05 -0.04 2.40 2.45 2kvoA9 GLN 87 HG3 0.04 0.05 0.05 -0.04 2.39 2.49 2kvoA9 GLN 87 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.91 2kvoA9 GLN 87 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 2kvoA9 PRO 88 HA 0.09 0.10 0.34 -0.51 4.44 4.46 2kvoA9 PRO 88 HB2 0.05 0.03 -0.04 -0.04 2.28 2.28 2kvoA9 PRO 88 HB3 0.05 0.09 0.06 -0.04 2.02 2.19 2kvoA9 PRO 88 HG2 0.04 0.08 0.06 -0.04 2.03 2.17 2kvoA9 PRO 88 HG3 0.05 0.10 0.07 -0.04 2.03 2.21 2kvoA9 PRO 88 HD2 0.07 -0.03 -0.01 -0.04 3.68 3.67 2kvoA9 PRO 88 HD3 0.07 0.12 0.20 -0.04 3.65 4.01 2kvoA9 GLU 89 H 0.07 0.14 -0.55 -0.55 8.60 7.70 2kvoA9 GLU 89 HA 0.01 0.06 0.34 -0.75 4.29 3.95 2kvoA9 GLU 89 HB2 -0.12 0.20 0.02 -0.04 2.09 2.15 2kvoA9 GLU 89 HB3 -0.19 0.03 -0.05 -0.04 1.99 1.73 2kvoA9 GLU 89 HG2 -0.04 0.05 -0.00 -0.04 2.34 2.31 2kvoA9 GLU 89 HG3 -0.01 -0.08 -0.00 -0.04 2.34 2.21 2kvoA9 TRP 90 H 0.21 0.35 -0.27 -0.55 7.97 7.71 2kvoA9 TRP 90 HA 0.09 0.01 0.35 -0.75 4.62 4.32 2kvoA9 TRP 90 HB2 0.03 0.19 0.16 -0.04 3.23 3.56 2kvoA9 TRP 90 HB3 0.04 -0.01 -0.04 -0.04 3.23 3.18 2kvoA9 TRP 90 HD1 -0.01 0.16 -0.14 -0.04 7.22 7.18 2kvoA9 TRP 90 HE1 -0.05 0.20 -0.17 -0.04 10.20 10.14 2kvoA9 TRP 90 HE3 0.02 -0.03 -0.02 -0.04 7.59 7.52 2kvoA9 TRP 90 HZ2 -0.10 -0.02 -0.02 -0.04 7.44 7.25 2kvoA9 TRP 90 HZ3 -0.08 0.01 -0.07 -0.04 7.13 6.95 2kvoA9 TRP 90 HH2 -0.14 0.01 -0.07 -0.04 7.19 6.95 2kvoA9 ASP 91 H 0.24 0.36 -0.28 -0.55 8.40 8.18 2kvoA9 ASP 91 HA 0.18 0.04 0.38 -0.75 4.63 4.47 2kvoA9 ASP 91 HB2 0.13 -0.01 0.08 -0.04 2.71 2.87 2kvoA9 ASP 91 HB3 0.11 0.10 0.12 -0.04 2.70 2.98 2kvoA9 ARG 92 H 0.13 0.44 -0.16 -0.55 8.46 8.31 2kvoA9 ARG 92 HA 0.10 0.05 0.42 -0.75 4.34 4.15 2kvoA9 ARG 92 HB2 0.06 0.01 0.04 -0.04 1.90 1.98 2kvoA9 ARG 92 HB3 0.07 0.06 0.06 -0.04 1.80 1.95 2kvoA9 ARG 92 HG2 0.05 -0.01 -0.28 -0.04 1.67 1.39 2kvoA9 ARG 92 HG3 0.06 0.01 -0.06 -0.04 1.67 1.64 2kvoA9 ARG 92 HD2 0.02 -0.01 -0.19 -0.04 3.22 3.00 2kvoA9 ARG 92 HD3 0.02 -0.03 -0.31 -0.04 3.22 2.87 2kvoA9 PHE 93 H 0.20 0.70 -0.13 -0.55 8.34 8.56 2kvoA9 PHE 93 HA 0.02 -0.00 0.34 -0.75 4.62 4.22 2kvoA9 PHE 93 HB2 -0.20 0.06 0.02 -0.04 3.15 2.98 2kvoA9 PHE 93 HB3 -0.05 0.02 0.09 -0.04 3.06 3.07 2kvoA9 PHE 93 HD2 -0.03 0.01 -0.24 -0.04 7.28 6.98 2kvoA9 PHE 93 HE2 0.09 0.00 -0.13 -0.04 7.38 7.30 2kvoA9 PHE 93 HZ -0.09 0.00 -0.12 -0.04 7.32 7.07 2kvoA9 MET 94 H 0.35 0.75 -0.15 -0.55 8.47 8.88 2kvoA9 MET 94 HA 0.30 0.00 0.41 -0.75 4.52 4.47 2kvoA9 MET 94 HB2 0.23 0.13 0.15 -0.04 2.15 2.62 2kvoA9 MET 94 HB3 0.18 -0.05 -0.01 -0.04 2.03 2.12 2kvoA9 MET 94 HG2 0.35 -0.04 0.02 -0.04 2.63 2.91 2kvoA9 MET 94 HG3 0.53 0.07 0.06 -0.04 2.56 3.18 2kvoA9 MET 94 HE3 0.10 -0.01 -0.03 -0.04 2.10 2.11 2kvoA9 ARG 95 H 0.15 0.44 -0.29 -0.55 8.46 8.21 2kvoA9 ARG 95 HA 0.07 -0.00 0.42 -0.75 4.34 4.07 2kvoA9 ARG 95 HB2 0.09 0.11 0.16 -0.04 1.90 2.22 2kvoA9 ARG 95 HB3 0.09 0.10 0.13 -0.04 1.80 2.09 2kvoA9 ARG 95 HG2 0.05 -0.00 -0.00 -0.04 1.67 1.67 2kvoA9 ARG 95 HG3 0.04 -0.05 -0.00 -0.04 1.67 1.61 2kvoA9 ARG 95 HD2 0.05 -0.02 0.05 -0.04 3.22 3.25 2kvoA9 ARG 95 HD3 0.05 0.00 0.02 -0.04 3.22 3.25 2kvoA9 PHE 96 H 0.15 0.50 -0.25 -0.55 8.34 8.19 2kvoA9 PHE 96 HA -0.01 0.02 0.42 -0.75 4.62 4.29 2kvoA9 PHE 96 HB2 -0.11 -0.01 0.07 -0.04 3.15 3.06 2kvoA9 PHE 96 HB3 -0.29 0.14 0.12 -0.04 3.06 2.98 2kvoA9 PHE 96 HD2 -0.14 -0.01 -0.15 -0.04 7.28 6.94 2kvoA9 PHE 96 HE2 -0.16 0.01 -0.14 -0.04 7.38 7.05 2kvoA9 PHE 96 HZ -0.08 -0.02 -0.21 -0.04 7.32 6.98 2kvoA9 MET 97 H 0.09 0.42 -0.22 -0.55 8.47 8.21 2kvoA9 MET 97 HA 0.05 0.02 0.41 -0.75 4.52 4.24 2kvoA9 MET 97 HB2 0.11 0.13 0.17 -0.04 2.15 2.52 2kvoA9 MET 97 HB3 0.09 -0.01 0.01 -0.04 2.03 2.08 2kvoA9 MET 97 HG2 0.05 -0.03 -0.00 -0.04 2.63 2.61 2kvoA9 MET 97 HG3 -0.11 0.09 0.03 -0.04 2.56 2.53 2kvoA9 MET 97 HE3 0.15 0.00 -0.04 -0.04 2.10 2.17 2kvoA9 GLU 98 H 0.04 0.47 -0.20 -0.55 8.60 8.36 2kvoA9 GLU 98 HA 0.02 0.03 0.46 -0.75 4.29 4.05 2kvoA9 GLU 98 HB2 0.02 0.09 0.20 -0.04 2.09 2.37 2kvoA9 GLU 98 HB3 0.02 -0.04 0.03 -0.04 1.99 1.95 2kvoA9 GLU 98 HG2 0.07 0.18 0.09 -0.04 2.34 2.64 2kvoA9 GLU 98 HG3 0.05 -0.06 -0.01 -0.04 2.34 2.28 2kvoA9 ARG 99 H -0.05 0.69 -0.01 -0.55 8.46 8.53 2kvoA9 ARG 99 HA -0.06 0.01 0.45 -0.75 4.34 3.97 2kvoA9 ARG 99 HB2 -0.16 0.06 0.18 -0.04 1.90 1.94 2kvoA9 ARG 99 HB3 -0.11 -0.00 -0.01 -0.04 1.80 1.64 2kvoA9 ARG 99 HG2 -0.02 -0.02 0.07 -0.04 1.67 1.65 2kvoA9 ARG 99 HG3 -0.02 -0.05 -0.01 -0.04 1.67 1.56 2kvoA9 ARG 99 HD2 -0.04 0.00 0.03 -0.04 3.22 3.17 2kvoA9 ARG 99 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.12 2kvoA9 TYR 100 H -0.23 0.69 -0.07 -0.55 8.29 8.13 2kvoA9 TYR 100 HA -0.27 0.12 0.48 -0.75 4.56 4.14 2kvoA9 TYR 100 HB2 -1.05 0.06 0.14 -0.04 3.06 2.16 2kvoA9 TYR 100 HB3 -0.29 -0.03 0.14 -0.04 2.98 2.76 2kvoA9 TYR 100 HD2 -0.17 0.08 -0.08 -0.04 7.15 6.94 2kvoA9 TYR 100 HE2 0.03 0.01 0.06 -0.04 6.85 6.90 2kvoA9 GLY 101 H 0.03 0.57 -0.21 -0.55 8.43 8.28 2kvoA9 GLY 101 HA2 0.07 -0.23 0.42 -0.51 4.01 3.76 2kvoA9 GLY 101 HA3 0.04 0.09 0.34 -0.51 4.01 3.97 2kvoA9 ALA 102 H -0.05 0.39 -0.35 -0.55 8.40 7.84 2kvoA9 ALA 102 HA -0.04 -0.01 0.36 -0.75 4.34 3.90 2kvoA9 ALA 102 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 2kvoA9 GLU 103 H -0.18 0.34 -0.25 -0.55 8.60 7.97 2kvoA9 GLU 103 HA -0.12 -0.04 0.48 -0.75 4.29 3.85 2kvoA9 GLU 103 HB2 -0.44 0.11 0.23 -0.04 2.09 1.94 2kvoA9 GLU 103 HB3 -0.25 -0.08 0.08 -0.04 1.99 1.70 2kvoA9 GLU 103 HG2 -0.12 -0.11 0.06 -0.04 2.34 2.12 2kvoA9 GLU 103 HG3 -0.16 0.12 0.10 -0.04 2.34 2.37 2kvoA9 ASN 104 H -0.28 0.51 -0.19 -0.55 8.53 8.03 2kvoA9 ASN 104 HA -0.08 0.11 0.85 -0.75 4.76 4.89 2kvoA9 ASN 104 HB2 -0.30 -0.05 0.15 -0.04 2.88 2.65 2kvoA9 ASN 104 HB3 -0.02 -0.03 0.07 -0.04 2.79 2.77 2kvoA9 ASN 104 HD21 -0.16 -0.04 0.03 -0.04 7.03 6.82 2kvoA9 ASN 104 HD22 -0.15 0.03 -0.01 -0.04 7.74 7.57 2kvoA9 GLY 105 H 0.04 0.03 0.02 -0.55 8.43 7.97 2kvoA9 GLY 105 HA2 0.05 0.01 0.44 -0.51 4.01 4.00 2kvoA9 GLY 105 HA3 0.06 0.13 0.72 -0.51 4.01 4.41 2kvoA9 LEU 106 H 0.11 0.16 0.19 -0.55 8.37 8.28 2kvoA9 LEU 106 HA 0.07 0.11 0.88 -0.75 4.35 4.66 2kvoA9 LEU 106 HB2 0.09 0.02 0.15 -0.04 1.64 1.86 2kvoA9 LEU 106 HB3 0.04 -0.05 0.05 -0.04 1.64 1.65 2kvoA9 LEU 106 HG 0.32 -0.10 -0.08 -0.04 1.64 1.74 2kvoA9 LEU 106 HD13 -0.13 0.00 0.02 -0.04 0.93 0.79 2kvoA9 LEU 106 HD23 0.14 0.05 -0.10 -0.04 0.89 0.93 2kvoA9 GLY 107 H 0.04 0.11 0.14 -0.55 8.43 8.18 2kvoA9 GLY 107 HA2 0.06 0.17 0.73 -0.51 4.01 4.46 2kvoA9 GLY 107 HA3 0.04 -0.01 0.32 -0.51 4.01 3.85 2kvoA9 PHE 108 H 0.07 0.11 0.04 -0.55 8.34 8.01 2kvoA9 PHE 108 HA -0.03 0.20 0.42 -0.75 4.62 4.45 2kvoA9 PHE 108 HB2 -0.02 0.25 -0.18 -0.04 3.15 3.15 2kvoA9 PHE 108 HB3 -0.04 -0.04 0.09 -0.04 3.06 3.03 2kvoA9 PHE 108 HD2 -0.03 0.07 0.16 -0.04 7.28 7.45 2kvoA9 PHE 108 HE2 -0.02 -0.08 0.11 -0.04 7.38 7.35 2kvoA9 PHE 108 HZ -0.02 0.10 0.10 -0.04 7.32 7.46 2kvoA9 SER 109 H 0.15 0.14 0.12 -0.55 8.46 8.33 2kvoA9 SER 109 HA -0.32 0.12 0.50 -0.75 4.49 4.03 2kvoA9 SER 109 HB2 0.11 0.04 0.12 -0.04 3.95 4.17 2kvoA9 SER 109 HB3 -0.10 -0.10 0.05 -0.04 3.93 3.75 2kvoA9 LYS 110 H -0.17 0.18 0.17 -0.55 8.42 8.05 2kvoA9 LYS 110 HA -0.06 0.12 0.42 -0.75 4.32 4.05 2kvoA9 LYS 110 HB2 -0.13 -0.04 0.11 -0.04 1.87 1.76 2kvoA9 LYS 110 HB3 -0.07 0.08 0.02 -0.04 1.79 1.77 2kvoA9 LYS 110 HG2 -0.16 -0.04 0.12 -0.04 1.46 1.33 2kvoA9 LYS 110 HG3 -0.16 0.04 0.05 -0.04 1.46 1.34 2kvoA9 LYS 110 HD2 -0.03 0.02 0.05 -0.04 1.69 1.69 2kvoA9 LYS 110 HD3 -0.05 0.01 0.00 -0.04 1.68 1.61 2kvoA9 LYS 110 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 2kvoA9 LYS 110 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 2kvoA9 SER 111 H -0.08 0.04 -0.12 -0.55 8.46 7.75 2kvoA9 SER 111 HA -0.04 0.15 0.33 -0.75 4.49 4.18 2kvoA9 SER 111 HB2 -0.02 0.07 0.03 -0.04 3.95 3.99 2kvoA9 SER 111 HB3 -0.05 -0.01 0.06 -0.04 3.93 3.89 2kvoA9 GLU 112 H -0.01 0.03 -0.81 -0.55 8.60 7.26 2kvoA9 GLU 112 HA -0.01 0.13 0.56 -0.75 4.29 4.22 2kvoA9 GLU 112 HB2 0.10 0.09 0.03 -0.04 2.09 2.27 2kvoA9 GLU 112 HB3 0.04 0.01 0.08 -0.04 1.99 2.08 2kvoA9 GLU 112 HG2 0.08 -0.13 -0.11 -0.04 2.34 2.14 2kvoA9 GLU 112 HG3 0.24 -0.05 0.02 -0.04 2.34 2.51 2kvoA9 LEU 113 H -0.04 0.28 -0.57 -0.55 8.37 7.49 2kvoA9 LEU 113 HA -0.23 0.15 0.78 -0.75 4.35 4.29 2kvoA9 LEU 113 HB2 -0.05 0.07 0.20 -0.04 1.64 1.82 2kvoA9 LEU 113 HB3 -0.11 -0.05 0.21 -0.04 1.64 1.65 2kvoA9 LEU 113 HG -0.03 0.13 -0.27 -0.04 1.64 1.42 2kvoA9 LEU 113 HD13 -0.02 -0.08 -0.02 -0.04 0.93 0.77 2kvoA9 LEU 113 HD23 -0.15 0.05 -0.09 -0.04 0.89 0.65 2kvoA9 GLU 114 H 0.01 0.11 0.15 -0.55 8.60 8.32 2kvoA9 GLU 114 HA 0.02 0.03 0.32 -0.75 4.29 3.91 2kvoA9 GLU 114 HB2 -0.04 0.23 -0.17 -0.04 2.09 2.07 2kvoA9 GLU 114 HB3 -0.04 -0.05 0.17 -0.04 1.99 2.03 2kvoA9 GLU 114 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.32 2kvoA9 GLU 114 HG3 -0.02 -0.02 -0.05 -0.04 2.34 2.20 2kvoA9 HIS 115 H 0.44 -0.07 -0.51 -0.55 8.41 7.72 2kvoA9 HIS 115 HA -0.19 0.10 0.43 -0.75 4.63 4.21 2kvoA9 HIS 115 HB2 -0.03 -0.16 0.05 -0.04 3.26 3.08 2kvoA9 HIS 115 HB3 -0.05 0.10 -0.03 -0.04 3.20 3.17 2kvoA9 HIS 115 HD2 0.01 -0.11 -0.11 -0.04 6.97 6.71 2kvoA9 HIS 115 HE1 -0.10 -0.02 -0.01 -0.04 7.75 7.58 2kvoA9 HIS 116 H -0.11 0.09 0.12 -0.55 8.41 7.96 2kvoA9 HIS 116 HA -0.16 0.12 0.38 -0.75 4.63 4.20 2kvoA9 HIS 116 HB2 -0.07 -0.06 0.11 -0.04 3.26 3.20 2kvoA9 HIS 116 HB3 -0.08 0.00 0.02 -0.04 3.20 3.09 2kvoA9 HIS 116 HD2 -0.02 -0.02 0.05 -0.04 6.97 6.95 2kvoA9 HIS 116 HE1 -0.02 -0.00 -0.00 -0.04 7.75 7.68 2kvoA9 HIS 117 H -0.08 -0.03 -0.19 -0.55 8.41 7.57 2kvoA9 HIS 117 HA -0.09 0.01 0.43 -0.75 4.63 4.23 2kvoA9 HIS 117 HB2 -0.04 -0.05 0.04 -0.04 3.26 3.18 2kvoA9 HIS 117 HB3 -0.06 -0.01 -0.13 -0.04 3.20 2.96 2kvoA9 HIS 117 HD2 0.13 -0.26 0.15 -0.04 6.97 6.94 2kvoA9 HIS 117 HE1 0.23 -0.06 0.06 -0.04 7.75 7.94 2kvoA9 HIS 118 H 0.37 0.09 0.19 -0.55 8.41 8.52 2kvoA9 HIS 118 HA -0.19 0.12 0.39 -0.75 4.63 4.19 2kvoA9 HIS 118 HB2 0.20 -0.07 0.15 -0.04 3.26 3.51 2kvoA9 HIS 118 HB3 0.02 0.02 0.03 -0.04 3.20 3.23 2kvoA9 HIS 118 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 2kvoA9 HIS 118 HE1 0.03 -0.03 0.04 -0.04 7.75 7.74 2kvoA9 HIS 119 H 0.07 0.08 -0.07 -0.55 8.41 7.94 2kvoA9 HIS 119 HA 0.04 0.17 0.72 -0.75 4.63 4.80 2kvoA9 HIS 119 HB2 -0.01 -0.05 -0.00 -0.04 3.26 3.15 2kvoA9 HIS 119 HB3 -0.03 0.01 -0.02 -0.04 3.20 3.12 2kvoA9 HIS 119 HD2 0.03 -0.00 0.03 -0.04 6.97 6.98 2kvoA9 HIS 119 HE1 0.06 -0.03 -0.05 -0.04 7.75 7.69 2kvoA9 HIS 120 H 0.08 0.16 -0.01 -0.55 8.41 8.10 2kvoA9 HIS 120 HA -0.11 0.11 0.26 -0.75 4.63 4.14 2kvoA9 HIS 120 HB2 -0.38 0.12 -0.28 -0.04 3.26 2.69 2kvoA9 HIS 120 HB3 0.02 0.01 -0.12 -0.04 3.20 3.07 2kvoA9 HIS 120 HD2 0.25 0.02 0.04 -0.04 6.97 7.24 2kvoA9 HIS 120 HE1 0.05 -0.01 0.01 -0.04 7.75 7.75