============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 12 0.900 41.174 94.914 85.759 -99.200 -91.000 TRP 14 1.040 48.096 91.060 86.304 -99.200 -91.000 TRP6 14 1.020 46.182 90.859 87.581 -99.200 -91.000 TYR 19 0.840 33.063 86.546 76.544 -99.200 -91.000 HIS 20 0.900 33.657 77.547 77.329 -99.200 -91.000 TYR 21 0.840 30.321 77.066 70.195 -99.200 -91.000 PHE 24 1.000 32.870 85.736 82.090 -99.200 -91.000 TRP 35 1.040 51.909 80.119 74.648 -99.200 -91.000 TRP6 35 1.020 51.011 78.010 74.364 -99.200 -91.000 HIS 41 0.900 36.836 74.424 86.595 -99.200 -91.000 TYR 47 0.840 38.717 77.189 74.589 -99.200 -91.000 TRP 50 1.040 35.951 90.024 74.320 -99.200 -91.000 TRP6 50 1.020 36.276 91.839 72.915 -99.200 -91.000 HIS 54 0.900 37.207 98.005 85.500 -99.200 -91.000 PHE 57 1.000 26.922 91.846 79.624 -99.200 -91.000 PHE 65 1.000 36.576 88.311 69.787 -99.200 -91.000 PHE 66 1.000 44.424 88.698 70.746 -99.200 -91.000 PHE 72 1.000 48.775 73.078 73.623 -99.200 -91.000 HIS 74 0.900 48.933 68.213 84.538 -99.200 -91.000 PHE 77 1.000 40.405 68.803 85.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pkaA1 ILE 16 HA 0.01 -0.08 0.20 -0.75 4.18 3.55 2pkaA1 ILE 16 HB -0.01 -0.03 0.02 -0.04 1.89 1.82 2pkaA1 ILE 16 HG12 0.01 -0.01 0.02 -0.04 1.49 1.47 2pkaA1 ILE 16 HG13 0.00 -0.01 -0.01 -0.04 1.21 1.15 2pkaA1 ILE 16 HG23 0.00 -0.03 -0.28 -0.04 0.93 0.59 2pkaA1 ILE 16 HD13 0.02 0.00 -0.00 -0.04 0.88 0.86 2pkaA1 ILE 17 H 0.00 0.12 0.09 -0.55 8.25 7.91 2pkaA1 ILE 17 HA -0.00 0.21 1.04 -0.75 4.18 4.67 2pkaA1 ILE 17 HB 0.00 -0.02 0.12 -0.04 1.89 1.95 2pkaA1 ILE 17 HG12 0.00 0.00 0.05 -0.04 1.49 1.51 2pkaA1 ILE 17 HG13 0.00 0.00 -0.01 -0.04 1.21 1.16 2pkaA1 ILE 17 HG23 0.00 0.01 -0.04 -0.04 0.93 0.87 2pkaA1 ILE 17 HD13 0.01 -0.01 0.05 -0.04 0.88 0.89 2pkaA1 GLY 18 H -0.00 0.16 0.16 -0.55 8.43 8.21 2pkaA1 GLY 18 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 2pkaA1 GLY 18 HA3 0.00 0.08 0.38 -0.51 4.01 3.97 2pkaA1 GLY 19 H -0.00 0.08 -0.27 -0.55 8.43 7.70 2pkaA1 GLY 19 HA2 0.01 0.19 0.76 -0.51 4.01 4.46 2pkaA1 GLY 19 HA3 0.00 0.05 0.17 -0.51 4.01 3.72 2pkaA1 ARG 20 H 0.01 0.21 0.13 -0.55 8.46 8.26 2pkaA1 ARG 20 HA 0.00 0.19 0.76 -0.75 4.34 4.53 2pkaA1 ARG 20 HB2 0.01 -0.03 0.11 -0.04 1.90 1.95 2pkaA1 ARG 20 HB3 0.01 0.05 -0.07 -0.04 1.80 1.75 2pkaA1 ARG 20 HG2 0.02 -0.06 -0.05 -0.04 1.67 1.55 2pkaA1 ARG 20 HG3 0.03 0.10 -0.26 -0.04 1.67 1.50 2pkaA1 ARG 20 HD2 0.02 0.01 -0.03 -0.04 3.22 3.17 2pkaA1 ARG 20 HD3 0.02 0.00 -0.05 -0.04 3.22 3.14 2pkaA1 GLU 21 H 0.01 0.11 0.11 -0.55 8.60 8.28 2pkaA1 GLU 21 HA -0.01 0.06 0.54 -0.75 4.29 4.13 2pkaA1 GLU 21 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 2pkaA1 GLU 21 HB3 0.05 -0.02 0.09 -0.04 1.99 2.06 2pkaA1 GLU 21 HG2 0.17 0.29 -0.13 -0.04 2.34 2.64 2pkaA1 GLU 21 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 2pkaA1 CYS 22 H 0.03 0.12 0.16 -0.55 8.50 8.26 2pkaA1 CYS 22 HA 0.10 0.05 0.46 -0.75 4.58 4.43 2pkaA1 CYS 22 HB2 0.22 -0.00 -0.10 -0.04 2.97 3.05 2pkaA1 CYS 22 HB3 0.26 0.02 -0.03 -0.04 2.97 3.17 2pkaA1 GLU 23 H 0.10 0.12 0.11 -0.55 8.60 8.39 2pkaA1 GLU 23 HA 0.03 0.11 0.50 -0.75 4.29 4.17 2pkaA1 GLU 23 HB2 0.04 0.06 0.18 -0.04 2.09 2.32 2pkaA1 GLU 23 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.98 2pkaA1 GLU 23 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 2pkaA1 GLU 23 HG3 -0.02 -0.06 0.09 -0.04 2.34 2.31 2pkaA1 LYS 24 H -0.11 0.20 0.18 -0.55 8.42 8.13 2pkaA1 LYS 24 HA -0.29 0.13 0.38 -0.75 4.32 3.78 2pkaA1 LYS 24 HB2 -0.29 0.02 0.16 -0.04 1.87 1.73 2pkaA1 LYS 24 HB3 -0.21 0.02 0.02 -0.04 1.79 1.58 2pkaA1 LYS 24 HG2 -0.30 0.02 0.03 -0.04 1.46 1.17 2pkaA1 LYS 24 HG3 -0.98 0.01 0.05 -0.04 1.46 0.49 2pkaA1 LYS 24 HD2 -0.24 0.01 0.02 -0.04 1.69 1.44 2pkaA1 LYS 24 HD3 -0.17 0.01 -0.01 -0.04 1.68 1.47 2pkaA1 LYS 24 HE2 -0.12 -0.01 -0.01 -0.04 2.99 2.82 2pkaA1 LYS 24 HE3 -0.20 -0.02 -0.00 -0.04 2.99 2.73 2pkaA1 ASN 25 H -0.14 -0.01 -0.44 -0.55 8.53 7.39 2pkaA1 ASN 25 HA -0.18 0.11 0.36 -0.75 4.76 4.30 2pkaA1 ASN 25 HB2 -0.09 -0.04 -0.00 -0.04 2.88 2.71 2pkaA1 ASN 25 HB3 -0.08 -0.01 -0.21 -0.04 2.79 2.45 2pkaA1 ASN 25 HD21 -0.04 0.02 -0.02 -0.04 7.03 6.94 2pkaA1 ASN 25 HD22 -0.05 -0.00 -0.25 -0.04 7.74 7.39 2pkaA1 SER 26 H -0.28 0.61 -0.55 -0.55 8.46 7.70 2pkaA1 SER 26 HA -0.11 0.19 0.65 -0.75 4.49 4.46 2pkaA1 SER 26 HB2 0.06 0.00 0.14 -0.04 3.95 4.12 2pkaA1 SER 26 HB3 -0.01 -0.17 0.05 -0.04 3.93 3.77 2pkaA1 HIS 27 H -0.89 0.17 -0.23 -0.55 8.41 6.91 2pkaA1 HIS 27 HA -1.81 0.19 0.64 -0.75 4.63 2.89 2pkaA1 HIS 27 HB2 -0.43 -0.06 0.25 -0.04 3.26 2.98 2pkaA1 HIS 27 HB3 -0.25 0.05 0.02 -0.04 3.20 2.98 2pkaA1 HIS 27 HD2 0.01 -0.05 -0.14 -0.04 6.97 6.74 2pkaA1 HIS 27 HE1 0.17 -0.03 0.00 -0.04 7.75 7.85 2pkaA1 PRO 28 HA -0.25 0.10 0.11 -0.51 4.44 3.90 2pkaA1 PRO 28 HB2 -0.15 0.04 -0.19 -0.04 2.28 1.94 2pkaA1 PRO 28 HB3 -0.17 0.04 0.06 -0.04 2.02 1.90 2pkaA1 PRO 28 HG2 -0.25 0.03 -0.03 -0.04 2.03 1.74 2pkaA1 PRO 28 HG3 -0.22 0.10 0.01 -0.04 2.03 1.88 2pkaA1 PRO 28 HD2 -1.38 0.12 -0.10 -0.04 3.68 2.28 2pkaA1 PRO 28 HD3 -0.55 0.15 -0.21 -0.04 3.65 3.00 2pkaA1 TRP 29 H -1.49 0.09 -0.29 -0.55 7.97 5.74 2pkaA1 TRP 29 HA 0.07 0.18 0.84 -0.75 4.62 4.96 2pkaA1 TRP 29 HB2 0.05 -0.06 0.08 -0.04 3.23 3.25 2pkaA1 TRP 29 HB3 0.04 0.10 0.14 -0.04 3.23 3.47 2pkaA1 TRP 29 HD1 0.03 0.02 -0.02 -0.04 7.22 7.22 2pkaA1 TRP 29 HE1 0.03 0.02 -0.01 -0.04 10.20 10.20 2pkaA1 TRP 29 HE3 0.07 0.04 -0.25 -0.04 7.59 7.41 2pkaA1 TRP 29 HZ2 0.05 0.06 0.09 -0.04 7.44 7.59 2pkaA1 TRP 29 HZ3 0.08 -0.00 0.02 -0.04 7.13 7.18 2pkaA1 TRP 29 HH2 0.09 0.00 0.08 -0.04 7.19 7.32 2pkaA1 GLN 30 H -0.04 0.38 -0.10 -0.55 8.47 8.17 2pkaA1 GLN 30 HA 0.35 0.13 0.69 -0.75 4.36 4.77 2pkaA1 GLN 30 HB2 0.25 -0.09 0.15 -0.04 2.15 2.42 2pkaA1 GLN 30 HB3 0.08 0.16 0.22 -0.04 2.02 2.44 2pkaA1 GLN 30 HG2 -0.04 -0.02 -0.03 -0.04 2.40 2.27 2pkaA1 GLN 30 HG3 0.12 0.05 -0.29 -0.04 2.39 2.23 2pkaA1 GLN 30 HE21 0.11 -0.06 0.06 -0.04 6.97 7.04 2pkaA1 GLN 30 HE22 0.13 0.13 0.13 -0.04 7.69 8.03 2pkaA1 VAL 31 H 0.19 0.44 0.27 -0.55 8.24 8.59 2pkaA1 VAL 31 HA 0.21 0.25 0.72 -0.75 4.13 4.56 2pkaA1 VAL 31 HB 0.14 -0.11 -0.18 -0.04 2.12 1.93 2pkaA1 VAL 31 HG13 0.15 -0.01 -0.40 -0.04 0.97 0.66 2pkaA1 VAL 31 HG23 0.14 0.04 -0.32 -0.04 0.95 0.78 2pkaA1 ALA 32 H 0.34 0.65 0.29 -0.55 8.40 9.13 2pkaA1 ALA 32 HA 0.33 0.21 1.02 -0.75 4.34 5.15 2pkaA1 ALA 32 HB3 0.51 -0.02 0.05 -0.04 1.41 1.91 2pkaA1 ILE 33 H 0.05 0.83 0.34 -0.55 8.25 8.92 2pkaA1 ILE 33 HA 0.30 0.26 1.16 -0.75 4.18 5.14 2pkaA1 ILE 33 HB -0.06 -0.06 0.06 -0.04 1.89 1.79 2pkaA1 ILE 33 HG12 0.09 0.02 -0.23 -0.04 1.49 1.32 2pkaA1 ILE 33 HG13 0.09 -0.07 -0.48 -0.04 1.21 0.71 2pkaA1 ILE 33 HG23 0.18 0.01 -0.15 -0.04 0.93 0.94 2pkaA1 ILE 33 HD13 -0.01 0.02 -0.23 -0.04 0.88 0.62 2pkaA1 TYR 34 H 0.46 0.74 0.35 -0.55 8.29 9.29 2pkaA1 TYR 34 HA 0.03 0.24 0.82 -0.75 4.56 4.90 2pkaA1 TYR 34 HB2 0.27 -0.01 0.03 -0.04 3.06 3.30 2pkaA1 TYR 34 HB3 0.22 -0.18 -0.26 -0.04 2.98 2.72 2pkaA1 TYR 34 HD2 0.35 0.01 -0.55 -0.04 7.15 6.92 2pkaA1 TYR 34 HE2 0.41 0.04 -0.18 -0.04 6.85 7.07 2pkaA1 HIS 35 H 0.11 0.81 0.23 -0.55 8.41 9.01 2pkaA1 HIS 35 HA -0.08 0.30 0.96 -0.75 4.63 5.06 2pkaA1 HIS 35 HB2 0.07 0.04 0.21 -0.04 3.26 3.54 2pkaA1 HIS 35 HB3 0.04 -0.03 0.09 -0.04 3.20 3.25 2pkaA1 HIS 35 HD2 0.06 0.06 -0.36 -0.04 6.97 6.69 2pkaA1 HIS 35 HE1 0.03 0.07 -0.20 -0.04 7.75 7.61 2pkaA1 TYR 36 H -0.11 0.17 -0.03 -0.55 8.29 7.77 2pkaA1 TYR 36 HA 0.10 0.02 0.24 -0.75 4.56 4.17 2pkaA1 TYR 36 HB2 0.09 0.17 -0.03 -0.04 3.06 3.24 2pkaA1 TYR 36 HB3 0.07 0.03 0.17 -0.04 2.98 3.20 2pkaA1 TYR 36 HD2 0.03 0.03 -0.09 -0.04 7.15 7.08 2pkaA1 TYR 36 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.76 2pkaA1 SER 38 H 0.28 0.02 -0.31 -0.55 8.46 7.90 2pkaA1 SER 38 HA 0.33 -0.02 0.11 -0.75 4.49 4.16 2pkaA1 SER 38 HB2 0.19 0.25 0.01 -0.04 3.95 4.35 2pkaA1 SER 38 HB3 0.16 -0.01 0.10 -0.04 3.93 4.14 2pkaA1 SER 39 H 0.33 0.14 -0.64 -0.55 8.46 7.75 2pkaA1 SER 39 HA 0.26 0.12 0.80 -0.75 4.49 4.91 2pkaA1 SER 39 HB2 0.16 0.03 -0.03 -0.04 3.95 4.07 2pkaA1 SER 39 HB3 0.19 0.30 0.10 -0.04 3.93 4.48 2pkaA1 PHE 40 H 0.18 0.15 0.05 -0.55 8.34 8.17 2pkaA1 PHE 40 HA -0.83 0.03 0.54 -0.75 4.62 3.60 2pkaA1 PHE 40 HB2 -0.37 -0.01 0.06 -0.04 3.15 2.79 2pkaA1 PHE 40 HB3 -0.14 0.01 0.13 -0.04 3.06 3.02 2pkaA1 PHE 40 HD2 -0.43 -0.02 -0.14 -0.04 7.28 6.64 2pkaA1 PHE 40 HE2 -0.08 -0.01 -0.08 -0.04 7.38 7.16 2pkaA1 PHE 40 HZ -0.08 -0.02 -0.21 -0.04 7.32 6.97 2pkaA1 GLN 41 H -1.06 0.46 0.45 -0.55 8.47 7.76 2pkaA1 GLN 41 HA -0.40 0.17 0.87 -0.75 4.36 4.25 2pkaA1 GLN 41 HB2 -0.73 0.03 0.11 -0.04 2.15 1.52 2pkaA1 GLN 41 HB3 -0.52 -0.01 -0.04 -0.04 2.02 1.41 2pkaA1 GLN 41 HG2 -0.34 0.10 -0.51 -0.04 2.40 1.61 2pkaA1 GLN 41 HG3 -0.95 -0.06 -0.01 -0.04 2.39 1.32 2pkaA1 GLN 41 HE21 0.04 -0.06 -0.02 -0.04 6.97 6.89 2pkaA1 GLN 41 HE22 -0.02 -0.01 -0.22 -0.04 7.69 7.39 2pkaA1 CYS 42 H -0.72 0.48 0.39 -0.55 8.50 8.11 2pkaA1 CYS 42 HA -0.27 0.19 0.98 -0.75 4.58 4.72 2pkaA1 CYS 42 HB2 -0.17 -0.02 -0.01 -0.04 2.97 2.73 2pkaA1 CYS 42 HB3 -0.13 0.09 0.12 -0.04 2.97 3.01 2pkaA1 GLY 43 H -0.04 0.10 0.21 -0.55 8.43 8.15 2pkaA1 GLY 43 HA2 0.12 0.29 1.02 -0.51 4.01 4.93 2pkaA1 GLY 43 HA3 0.09 0.02 0.42 -0.51 4.01 4.02 2pkaA1 GLY 44 H 0.11 0.44 0.39 -0.55 8.43 8.83 2pkaA1 GLY 44 HA2 0.03 0.07 0.67 -0.51 4.01 4.27 2pkaA1 GLY 44 HA3 0.05 0.01 0.24 -0.51 4.01 3.80 2pkaA1 VAL 45 H 0.06 0.60 0.39 -0.55 8.24 8.74 2pkaA1 VAL 45 HA 0.19 0.32 1.06 -0.75 4.13 4.95 2pkaA1 VAL 45 HB 0.03 -0.08 0.06 -0.04 2.12 2.09 2pkaA1 VAL 45 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 2pkaA1 VAL 45 HG23 0.02 0.01 -0.17 -0.04 0.95 0.76 2pkaA1 LEU 46 H 0.22 0.62 0.29 -0.55 8.37 8.95 2pkaA1 LEU 46 HA 0.09 0.15 0.81 -0.75 4.35 4.65 2pkaA1 LEU 46 HB2 0.13 0.02 0.05 -0.04 1.64 1.80 2pkaA1 LEU 46 HB3 0.17 -0.03 0.26 -0.04 1.64 2.00 2pkaA1 LEU 46 HG 0.08 -0.09 -0.24 -0.04 1.64 1.35 2pkaA1 LEU 46 HD13 0.01 0.04 -0.10 -0.04 0.93 0.83 2pkaA1 LEU 46 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 2pkaA1 VAL 47 H 0.10 0.48 0.34 -0.55 8.24 8.60 2pkaA1 VAL 47 HA 0.05 0.16 0.92 -0.75 4.13 4.50 2pkaA1 VAL 47 HB -0.01 -0.03 0.01 -0.04 2.12 2.05 2pkaA1 VAL 47 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 2pkaA1 VAL 47 HG23 0.08 0.00 -0.19 -0.04 0.95 0.80 2pkaA1 ASN 48 H 0.10 0.45 0.04 -0.55 8.53 8.57 2pkaA1 ASN 48 HA 0.07 0.15 0.40 -0.75 4.76 4.63 2pkaA1 ASN 48 HB2 0.07 0.18 -0.08 -0.04 2.88 3.01 2pkaA1 ASN 48 HB3 0.29 -0.13 0.01 -0.04 2.79 2.92 2pkaA1 ASN 48 HD21 0.08 -0.01 0.03 -0.04 7.03 7.09 2pkaA1 ASN 48 HD22 0.04 0.09 0.09 -0.04 7.74 7.92 2pkaA1 PRO 49 HA -0.02 0.11 0.35 -0.51 4.44 4.37 2pkaA1 PRO 49 HB2 -0.02 0.04 0.07 -0.04 2.28 2.33 2pkaA1 PRO 49 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 2pkaA1 PRO 49 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 2pkaA1 PRO 49 HG3 0.02 0.06 0.07 -0.04 2.03 2.15 2pkaA1 PRO 49 HD2 0.05 0.11 0.20 -0.04 3.68 4.00 2pkaA1 PRO 49 HD3 0.04 0.17 0.10 -0.04 3.65 3.92 2pkaA1 LYS 50 H 0.07 0.01 -0.45 -0.55 8.42 7.49 2pkaA1 LYS 50 HA -0.25 0.26 0.85 -0.75 4.32 4.43 2pkaA1 LYS 50 HB2 -0.35 -0.00 -0.15 -0.04 1.87 1.32 2pkaA1 LYS 50 HB3 -0.41 0.01 0.09 -0.04 1.79 1.43 2pkaA1 LYS 50 HG2 -0.11 0.04 -0.09 -0.04 1.46 1.26 2pkaA1 LYS 50 HG3 -0.02 -0.10 -0.09 -0.04 1.46 1.21 2pkaA1 LYS 50 HD2 0.10 -0.00 -0.05 -0.04 1.69 1.69 2pkaA1 LYS 50 HD3 -0.08 0.01 -0.03 -0.04 1.68 1.54 2pkaA1 LYS 50 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2pkaA1 LYS 50 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2pkaA1 TRP 51 H 0.16 0.47 -0.07 -0.55 7.97 7.99 2pkaA1 TRP 51 HA -0.06 0.25 1.15 -0.75 4.62 5.20 2pkaA1 TRP 51 HB2 -0.05 -0.07 -0.01 -0.04 3.23 3.05 2pkaA1 TRP 51 HB3 -0.06 0.05 -0.14 -0.04 3.23 3.05 2pkaA1 TRP 51 HD1 -0.06 -0.12 -0.16 -0.04 7.22 6.83 2pkaA1 TRP 51 HE1 -0.08 -0.01 -0.08 -0.04 10.20 9.99 2pkaA1 TRP 51 HE3 -0.05 0.04 0.03 -0.04 7.59 7.57 2pkaA1 TRP 51 HZ2 -0.17 -0.02 -0.04 -0.04 7.44 7.17 2pkaA1 TRP 51 HZ3 -0.17 0.00 -0.01 -0.04 7.13 6.91 2pkaA1 TRP 51 HH2 -0.78 -0.00 -0.05 -0.04 7.19 6.32 2pkaA1 VAL 52 H 0.12 0.21 0.14 -0.55 8.24 8.16 2pkaA1 VAL 52 HA 0.09 0.30 1.09 -0.75 4.13 4.85 2pkaA1 VAL 52 HB 0.00 -0.03 0.01 -0.04 2.12 2.06 2pkaA1 VAL 52 HG13 0.03 -0.03 -0.30 -0.04 0.97 0.64 2pkaA1 VAL 52 HG23 0.02 0.00 -0.28 -0.04 0.95 0.65 2pkaA1 LEU 53 H 0.06 0.61 0.36 -0.55 8.37 8.85 2pkaA1 LEU 53 HA 0.04 0.19 1.00 -0.75 4.35 4.84 2pkaA1 LEU 53 HB2 0.01 0.01 0.04 -0.04 1.64 1.65 2pkaA1 LEU 53 HB3 0.01 -0.05 0.16 -0.04 1.64 1.72 2pkaA1 LEU 53 HG -0.02 0.05 -0.10 -0.04 1.64 1.54 2pkaA1 LEU 53 HD13 -0.00 -0.01 0.09 -0.04 0.93 0.96 2pkaA1 LEU 53 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2pkaA1 THR 54 H -0.01 0.24 0.10 -0.55 8.28 8.07 2pkaA1 THR 54 HA -0.03 0.14 0.68 -0.75 4.39 4.42 2pkaA1 THR 54 HB -0.02 0.00 -0.15 -0.04 4.32 4.11 2pkaA1 THR 54 HG23 -0.06 0.04 -0.23 -0.04 1.22 0.92 2pkaA1 ALA 55 H -0.16 0.20 0.15 -0.55 8.40 8.05 2pkaA1 ALA 55 HA -0.18 0.18 0.83 -0.75 4.34 4.41 2pkaA1 ALA 55 HB3 -0.39 0.02 0.11 -0.04 1.41 1.11 2pkaA1 ALA 56 H -0.34 0.18 0.22 -0.55 8.40 7.91 2pkaA1 ALA 56 HA -0.12 0.13 0.41 -0.75 4.34 4.00 2pkaA1 ALA 56 HB3 -0.57 0.02 0.15 -0.04 1.41 0.97 2pkaA1 HIS 57 H -0.37 0.01 -0.21 -0.55 8.41 7.31 2pkaA1 HIS 57 HA 0.12 0.19 0.48 -0.75 4.63 4.66 2pkaA1 HIS 57 HB2 0.15 0.08 0.14 -0.04 3.26 3.59 2pkaA1 HIS 57 HB3 0.13 -0.06 0.07 -0.04 3.20 3.30 2pkaA1 HIS 57 HD2 0.04 0.07 -0.14 -0.04 6.97 6.90 2pkaA1 HIS 57 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 2pkaA1 CYS 58 H -0.18 0.45 -0.62 -0.55 8.50 7.60 2pkaA1 CYS 58 HA 0.11 0.18 0.58 -0.75 4.58 4.70 2pkaA1 CYS 58 HB2 -0.06 0.16 0.03 -0.04 2.97 3.06 2pkaA1 CYS 58 HB3 0.06 -0.03 0.05 -0.04 2.97 3.01 2pkaA1 LYS 59 H 0.09 0.27 -0.40 -0.55 8.42 7.82 2pkaA1 LYS 59 HA 0.21 -0.07 0.36 -0.75 4.32 4.07 2pkaA1 LYS 59 HB2 0.10 0.12 0.15 -0.04 1.87 2.20 2pkaA1 LYS 59 HB3 0.12 -0.02 0.06 -0.04 1.79 1.91 2pkaA1 LYS 59 HG2 0.08 -0.03 -0.09 -0.04 1.46 1.37 2pkaA1 LYS 59 HG3 0.03 0.03 -0.37 -0.04 1.46 1.11 2pkaA1 LYS 59 HD2 0.11 -0.06 0.01 -0.04 1.69 1.70 2pkaA1 LYS 59 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.67 2pkaA1 LYS 59 HE2 0.03 0.26 -0.01 -0.04 2.99 3.23 2pkaA1 LYS 59 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.92 2pkaA1 ASN 60 H 0.02 0.15 0.18 -0.55 8.53 8.33 2pkaA1 ASN 60 HA -0.24 0.15 0.45 -0.75 4.76 4.37 2pkaA1 ASN 60 HB2 -1.73 0.16 -0.07 -0.04 2.88 1.20 2pkaA1 ASN 60 HB3 -1.19 0.08 0.04 -0.04 2.79 1.68 2pkaA1 ASN 60 HD21 -0.07 0.03 0.09 -0.04 7.03 7.05 2pkaA1 ASN 60 HD22 -0.60 0.36 0.27 -0.04 7.74 7.72 2pkaA1 ASP 61 H -0.29 0.15 0.18 -0.55 8.40 7.89 2pkaA1 ASP 61 HA -0.17 0.25 0.93 -0.75 4.63 4.89 2pkaA1 ASP 61 HB2 -0.06 0.02 0.15 -0.04 2.71 2.78 2pkaA1 ASP 61 HB3 -0.07 0.02 0.05 -0.04 2.70 2.66 2pkaA1 ASN 62 H -0.59 0.06 0.06 -0.55 8.53 7.51 2pkaA1 ASN 62 HA -0.38 0.20 0.77 -0.75 4.76 4.60 2pkaA1 ASN 62 HB2 -0.69 0.09 -0.12 -0.04 2.88 2.11 2pkaA1 ASN 62 HB3 -1.23 -0.06 0.09 -0.04 2.79 1.55 2pkaA1 ASN 62 HD21 -0.21 -0.01 -0.03 -0.04 7.03 6.74 2pkaA1 ASN 62 HD22 -0.26 0.09 0.04 -0.04 7.74 7.57 2pkaA1 TYR 63 H -0.14 0.23 0.17 -0.55 8.29 8.00 2pkaA1 TYR 63 HA 0.06 0.38 1.11 -0.75 4.56 5.35 2pkaA1 TYR 63 HB2 -0.03 -0.10 -0.17 -0.04 3.06 2.72 2pkaA1 TYR 63 HB3 0.06 0.11 -0.20 -0.04 2.98 2.91 2pkaA1 TYR 63 HD2 0.06 0.03 -0.14 -0.04 7.15 7.06 2pkaA1 TYR 63 HE2 0.01 0.17 -0.14 -0.04 6.85 6.85 2pkaA1 GLU 64 H 0.26 0.60 0.34 -0.55 8.60 9.26 2pkaA1 GLU 64 HA -0.07 0.30 1.06 -0.75 4.29 4.82 2pkaA1 GLU 64 HB2 0.27 -0.13 0.06 -0.04 2.09 2.25 2pkaA1 GLU 64 HB3 0.28 0.07 0.08 -0.04 1.99 2.37 2pkaA1 GLU 64 HG2 0.32 0.03 -0.08 -0.04 2.34 2.57 2pkaA1 GLU 64 HG3 -0.06 0.12 -0.14 -0.04 2.34 2.21 2pkaA1 VAL 65 H -0.17 0.72 0.34 -0.55 8.24 8.57 2pkaA1 VAL 65 HA 0.28 0.27 0.89 -0.75 4.13 4.81 2pkaA1 VAL 65 HB 0.07 0.03 0.01 -0.04 2.12 2.18 2pkaA1 VAL 65 HG13 0.14 -0.01 -0.25 -0.04 0.97 0.81 2pkaA1 VAL 65 HG23 0.06 -0.02 -0.31 -0.04 0.95 0.64 2pkaA1 TRP 66 H 0.52 0.62 0.30 -0.55 7.97 8.86 2pkaA1 TRP 66 HA 0.26 0.36 1.17 -0.75 4.62 5.66 2pkaA1 TRP 66 HB2 0.27 -0.06 0.17 -0.04 3.23 3.57 2pkaA1 TRP 66 HB3 0.16 0.03 -0.04 -0.04 3.23 3.34 2pkaA1 TRP 66 HD1 -0.33 -0.03 -0.14 -0.04 7.22 6.68 2pkaA1 TRP 66 HE1 -0.59 -0.02 -0.10 -0.04 10.20 9.45 2pkaA1 TRP 66 HE3 0.08 0.15 -0.15 -0.04 7.59 7.64 2pkaA1 TRP 66 HZ2 -0.61 -0.01 -0.06 -0.04 7.44 6.72 2pkaA1 TRP 66 HZ3 -0.02 0.05 -0.30 -0.04 7.13 6.81 2pkaA1 TRP 66 HH2 -0.23 -0.00 -0.07 -0.04 7.19 6.85 2pkaA1 LEU 67 H 0.44 0.74 0.38 -0.55 8.37 9.39 2pkaA1 LEU 67 HA 0.25 0.18 0.82 -0.75 4.35 4.84 2pkaA1 LEU 67 HB2 0.35 -0.00 0.12 -0.04 1.64 2.06 2pkaA1 LEU 67 HB3 0.20 0.05 0.07 -0.04 1.64 1.92 2pkaA1 LEU 67 HG 0.17 0.02 -0.10 -0.04 1.64 1.69 2pkaA1 LEU 67 HD13 0.30 -0.04 -0.34 -0.04 0.93 0.81 2pkaA1 LEU 67 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2pkaA1 GLY 69 H 0.15 0.29 0.15 -0.55 8.43 8.48 2pkaA1 GLY 69 HA2 0.09 0.04 0.26 -0.51 4.01 3.89 2pkaA1 GLY 69 HA3 0.13 0.25 0.20 -0.51 4.01 4.09 2pkaA1 ARG 70 H 0.16 0.16 -0.29 -0.55 8.46 7.94 2pkaA1 ARG 70 HA 0.07 0.20 1.01 -0.75 4.34 4.87 2pkaA1 ARG 70 HB2 0.05 0.03 -0.17 -0.04 1.90 1.78 2pkaA1 ARG 70 HB3 -0.07 -0.09 -0.15 -0.04 1.80 1.46 2pkaA1 ARG 70 HG2 -0.02 0.02 -0.26 -0.04 1.67 1.37 2pkaA1 ARG 70 HG3 0.19 0.11 -0.37 -0.04 1.67 1.56 2pkaA1 ARG 70 HD2 -0.89 0.01 -0.08 -0.04 3.22 2.22 2pkaA1 ARG 70 HD3 -0.52 -0.03 -0.10 -0.04 3.22 2.54 2pkaA1 HIS 71 H 0.08 -0.01 0.05 -0.55 8.41 7.98 2pkaA1 HIS 71 HA -0.00 0.20 0.64 -0.75 4.63 4.71 2pkaA1 HIS 71 HB2 0.16 0.11 -0.07 -0.04 3.26 3.41 2pkaA1 HIS 71 HB3 0.02 -0.08 0.10 -0.04 3.20 3.20 2pkaA1 HIS 71 HD2 -0.01 -0.03 -0.16 -0.04 6.97 6.72 2pkaA1 HIS 71 HE1 0.13 0.31 -0.21 -0.04 7.75 7.93 2pkaA1 ASN 72 H 0.06 0.11 0.10 -0.55 8.53 8.25 2pkaA1 ASN 72 HA -0.16 0.19 0.81 -0.75 4.76 4.85 2pkaA1 ASN 72 HB2 0.08 0.03 0.00 -0.04 2.88 2.95 2pkaA1 ASN 72 HB3 -0.01 0.01 0.10 -0.04 2.79 2.86 2pkaA1 ASN 72 HD21 -0.02 0.04 -0.07 -0.04 7.03 6.94 2pkaA1 ASN 72 HD22 0.02 0.01 -0.06 -0.04 7.74 7.68 2pkaA1 LEU 73 H -0.24 0.24 0.08 -0.55 8.37 7.90 2pkaA1 LEU 73 HA -0.18 0.10 0.30 -0.75 4.35 3.81 2pkaA1 LEU 73 HB2 -0.49 -0.00 0.06 -0.04 1.64 1.17 2pkaA1 LEU 73 HB3 -0.25 0.04 -0.06 -0.04 1.64 1.33 2pkaA1 LEU 73 HG -0.29 0.03 -0.08 -0.04 1.64 1.25 2pkaA1 LEU 73 HD13 -0.69 0.01 -0.06 -0.04 0.93 0.15 2pkaA1 LEU 73 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.71 2pkaA1 PHE 74 H -0.07 0.04 -0.23 -0.55 8.34 7.53 2pkaA1 PHE 74 HA -0.11 0.35 1.08 -0.75 4.62 5.18 2pkaA1 PHE 74 HB2 -0.07 -0.04 0.11 -0.04 3.15 3.11 2pkaA1 PHE 74 HB3 -0.06 0.02 0.18 -0.04 3.06 3.17 2pkaA1 PHE 74 HD2 -0.06 0.14 -0.21 -0.04 7.28 7.11 2pkaA1 PHE 74 HE2 0.01 0.01 -0.04 -0.04 7.38 7.31 2pkaA1 PHE 74 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2pkaA1 GLU 75 H -0.03 0.45 -0.42 -0.55 8.60 8.05 2pkaA1 GLU 75 HA -0.02 0.13 0.50 -0.75 4.29 4.14 2pkaA1 GLU 75 HB2 -0.02 -0.05 -0.09 -0.04 2.09 1.90 2pkaA1 GLU 75 HB3 -0.02 0.02 0.03 -0.04 1.99 1.98 2pkaA1 GLU 75 HG2 0.00 0.06 0.09 -0.04 2.34 2.45 2pkaA1 GLU 75 HG3 0.02 -0.03 -0.36 -0.04 2.34 1.93 2pkaA1 ASN 76 H -0.04 0.14 0.10 -0.55 8.53 8.18 2pkaA1 ASN 76 HA -0.11 0.16 0.76 -0.75 4.76 4.82 2pkaA1 ASN 76 HB2 -0.03 -0.02 0.16 -0.04 2.88 2.94 2pkaA1 ASN 76 HB3 -0.03 0.03 -0.01 -0.04 2.79 2.74 2pkaA1 ASN 76 HD21 -0.04 0.03 -0.04 -0.04 7.03 6.93 2pkaA1 ASN 76 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.66 2pkaA1 GLU 77 H -0.09 0.27 0.20 -0.55 8.60 8.43 2pkaA1 GLU 77 HA -0.02 0.17 1.00 -0.75 4.29 4.68 2pkaA1 GLU 77 HB2 -0.04 0.06 0.16 -0.04 2.09 2.23 2pkaA1 GLU 77 HB3 0.00 -0.03 0.05 -0.04 1.99 1.97 2pkaA1 GLU 77 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.26 2pkaA1 GLU 77 HG3 -0.05 0.05 -0.47 -0.04 2.34 1.84 2pkaA1 ASN 78 H -0.00 0.20 0.14 -0.55 8.53 8.33 2pkaA1 ASN 78 HA 0.02 0.12 0.33 -0.75 4.76 4.48 2pkaA1 ASN 78 HB2 0.00 0.00 0.08 -0.04 2.88 2.92 2pkaA1 ASN 78 HB3 0.01 0.05 0.12 -0.04 2.79 2.93 2pkaA1 ASN 78 HD21 -0.00 0.01 0.03 -0.04 7.03 7.02 2pkaA1 ASN 78 HD22 -0.00 0.00 0.04 -0.04 7.74 7.74 2pkaA1 THR 79 H 0.02 -0.06 -0.61 -0.55 8.28 7.08 2pkaA1 THR 79 HA 0.04 0.13 0.53 -0.75 4.39 4.34 2pkaA1 THR 79 HB 0.04 0.01 0.04 -0.04 4.32 4.37 2pkaA1 THR 79 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.11 2pkaA1 ALA 80 H 0.08 0.31 -0.15 -0.55 8.40 8.09 2pkaA1 ALA 80 HA 0.23 0.23 0.56 -0.75 4.34 4.60 2pkaA1 ALA 80 HB3 0.19 -0.03 0.03 -0.04 1.41 1.56 2pkaA1 GLN 81 H 0.35 0.53 0.28 -0.55 8.47 9.08 2pkaA1 GLN 81 HA 0.07 0.13 0.86 -0.75 4.36 4.67 2pkaA1 GLN 81 HB2 0.36 -0.11 0.11 -0.04 2.15 2.47 2pkaA1 GLN 81 HB3 0.16 0.02 0.01 -0.04 2.02 2.18 2pkaA1 GLN 81 HG2 0.12 0.09 -0.23 -0.04 2.40 2.34 2pkaA1 GLN 81 HG3 0.18 0.15 -0.24 -0.04 2.39 2.43 2pkaA1 GLN 81 HE21 0.11 -0.05 -0.02 -0.04 6.97 6.96 2pkaA1 GLN 81 HE22 0.11 0.11 -0.04 -0.04 7.69 7.83 2pkaA1 PHE 82 H -0.28 0.20 0.17 -0.55 8.34 7.88 2pkaA1 PHE 82 HA -0.96 0.26 1.05 -0.75 4.62 4.21 2pkaA1 PHE 82 HB2 -1.40 -0.01 0.02 -0.04 3.15 1.72 2pkaA1 PHE 82 HB3 -0.63 -0.02 0.15 -0.04 3.06 2.52 2pkaA1 PHE 82 HD2 -1.09 0.05 -0.02 -0.04 7.28 6.18 2pkaA1 PHE 82 HE2 -0.36 -0.06 -0.08 -0.04 7.38 6.85 2pkaA1 PHE 82 HZ -0.17 -0.05 -0.07 -0.04 7.32 6.99 2pkaA1 PHE 83 H -0.42 0.75 0.40 -0.55 8.34 8.52 2pkaA1 PHE 83 HA -0.41 0.16 1.02 -0.75 4.62 4.64 2pkaA1 PHE 83 HB2 -0.19 -0.05 -0.09 -0.04 3.15 2.78 2pkaA1 PHE 83 HB3 -0.21 0.18 0.02 -0.04 3.06 3.01 2pkaA1 PHE 83 HD2 -0.10 0.01 -0.10 -0.04 7.28 7.06 2pkaA1 PHE 83 HE2 -0.02 -0.03 -0.08 -0.04 7.38 7.20 2pkaA1 PHE 83 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 2pkaA1 GLY 84 H -0.16 0.13 0.20 -0.55 8.43 8.06 2pkaA1 GLY 84 HA2 -0.20 0.21 0.74 -0.51 4.01 4.24 2pkaA1 GLY 84 HA3 -0.17 0.03 0.34 -0.51 4.01 3.70 2pkaA1 VAL 85 H -0.02 0.25 0.21 -0.55 8.24 8.13 2pkaA1 VAL 85 HA -0.09 0.19 0.89 -0.75 4.13 4.37 2pkaA1 VAL 85 HB 0.14 -0.02 0.07 -0.04 2.12 2.26 2pkaA1 VAL 85 HG13 -0.12 -0.01 -0.16 -0.04 0.97 0.64 2pkaA1 VAL 85 HG23 -0.11 0.02 -0.21 -0.04 0.95 0.60 2pkaA1 THR 86 H -0.11 0.16 0.15 -0.55 8.28 7.93 2pkaA1 THR 86 HA -0.04 0.25 1.09 -0.75 4.39 4.94 2pkaA1 THR 86 HB -0.05 0.01 0.09 -0.04 4.32 4.33 2pkaA1 THR 86 HG23 -0.07 0.00 -0.05 -0.04 1.22 1.06 2pkaA1 ALA 87 H -0.07 0.14 0.13 -0.55 8.40 8.05 2pkaA1 ALA 87 HA -0.08 0.14 0.50 -0.75 4.34 4.14 2pkaA1 ALA 87 HB3 -0.06 0.04 -0.10 -0.04 1.41 1.24 2pkaA1 ASP 88 H -0.21 0.22 0.12 -0.55 8.40 7.99 2pkaA1 ASP 88 HA 0.00 0.20 0.95 -0.75 4.63 5.02 2pkaA1 ASP 88 HB2 -0.02 -0.02 0.01 -0.04 2.71 2.64 2pkaA1 ASP 88 HB3 -0.04 -0.00 -0.11 -0.04 2.70 2.51 2pkaA1 PHE 89 H 0.20 0.15 0.00 -0.55 8.34 8.14 2pkaA1 PHE 89 HA 0.06 0.27 0.90 -0.75 4.62 5.09 2pkaA1 PHE 89 HB2 0.13 -0.03 0.16 -0.04 3.15 3.36 2pkaA1 PHE 89 HB3 0.05 0.02 0.07 -0.04 3.06 3.15 2pkaA1 PHE 89 HD2 0.19 0.01 -0.08 -0.04 7.28 7.36 2pkaA1 PHE 89 HE2 0.09 0.01 -0.13 -0.04 7.38 7.31 2pkaA1 PHE 89 HZ 0.12 -0.02 -0.10 -0.04 7.32 7.29 2pkaA1 PRO 90 HA 0.08 0.00 0.62 -0.51 4.44 4.63 2pkaA1 PRO 90 HB2 0.13 0.16 -0.10 -0.04 2.28 2.43 2pkaA1 PRO 90 HB3 0.08 -0.00 0.11 -0.04 2.02 2.16 2pkaA1 PRO 90 HG2 0.06 0.08 -0.01 -0.04 2.03 2.12 2pkaA1 PRO 90 HG3 0.06 0.03 -0.01 -0.04 2.03 2.07 2pkaA1 PRO 90 HD2 -0.00 0.17 0.07 -0.04 3.68 3.87 2pkaA1 PRO 90 HD3 -0.01 0.04 -0.40 -0.04 3.65 3.24 2pkaA1 HIS 91 H 0.16 0.01 0.16 -0.55 8.41 8.19 2pkaA1 HIS 91 HA 0.07 0.18 0.45 -0.75 4.63 4.57 2pkaA1 HIS 91 HB2 0.02 0.06 0.17 -0.04 3.26 3.47 2pkaA1 HIS 91 HB3 0.07 -0.08 0.19 -0.04 3.20 3.34 2pkaA1 HIS 91 HD2 0.01 0.04 0.05 -0.04 6.97 7.02 2pkaA1 HIS 91 HE1 0.04 0.05 0.03 -0.04 7.75 7.83 2pkaA1 PRO 92 HA 0.06 0.20 0.57 -0.51 4.44 4.76 2pkaA1 PRO 92 HB2 -0.02 0.01 0.01 -0.04 2.28 2.24 2pkaA1 PRO 92 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 2pkaA1 PRO 92 HG2 -0.27 -0.00 0.10 -0.04 2.03 1.82 2pkaA1 PRO 92 HG3 -0.13 0.08 0.10 -0.04 2.03 2.04 2pkaA1 PRO 92 HD2 -1.30 0.02 0.26 -0.04 3.68 2.62 2pkaA1 PRO 92 HD3 -0.24 0.29 0.21 -0.04 3.65 3.88 2pkaA1 GLY 93 H 0.67 0.03 -0.22 -0.55 8.43 8.37 2pkaA1 GLY 93 HA2 0.14 0.14 0.35 -0.51 4.01 4.13 2pkaA1 GLY 93 HA3 0.23 -0.04 0.25 -0.51 4.01 3.94 2pkaA1 PHE 94 H 0.37 0.40 -0.63 -0.55 8.34 7.92 2pkaA1 PHE 94 HA 0.05 -0.05 0.52 -0.75 4.62 4.38 2pkaA1 PHE 94 HB2 0.10 -0.12 0.07 -0.04 3.15 3.15 2pkaA1 PHE 94 HB3 0.09 0.18 0.04 -0.04 3.06 3.34 2pkaA1 PHE 94 HD2 0.05 0.07 -0.08 -0.04 7.28 7.28 2pkaA1 PHE 94 HE2 0.08 0.06 -0.06 -0.04 7.38 7.42 2pkaA1 PHE 94 HZ 0.09 0.04 -0.00 -0.04 7.32 7.41 2pkaA1 ASN 95 H -0.90 0.00 0.17 -0.55 8.53 7.25 2pkaA1 ASN 95 HA -0.67 -0.23 0.46 -0.75 4.76 3.58 2pkaA1 ASN 95 HB2 -0.71 -0.02 -0.08 -0.04 2.88 2.03 2pkaA1 ASN 95 HB3 -0.23 0.11 0.08 -0.04 2.79 2.71 2pkaA1 ASN 95 HD21 -0.11 -0.01 -0.05 -0.04 7.03 6.82 2pkaA1 ASN 95 HD22 -0.11 0.05 -0.08 -0.04 7.74 7.55 2pkaA1 LEU 95 H -0.26 0.03 0.12 -0.55 8.37 7.71 2pkaA1 LEU 95 HA -0.09 -0.01 0.33 -0.75 4.35 3.82 2pkaA1 LEU 95 HB2 -0.05 0.03 0.17 -0.04 1.64 1.74 2pkaA1 LEU 95 HB3 -0.08 -0.03 0.11 -0.04 1.64 1.60 2pkaA1 LEU 95 HG -0.09 0.12 -0.29 -0.04 1.64 1.34 2pkaA1 LEU 95 HD13 -0.04 0.01 0.06 -0.04 0.93 0.93 2pkaA1 LEU 95 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.74 2pkaA1 SER 95 H -0.07 0.08 -0.36 -0.55 8.46 7.57 2pkaA1 SER 95 HA -0.02 0.19 0.06 -0.75 4.49 3.97 2pkaA1 SER 95 HB2 0.02 0.21 -0.04 -0.04 3.95 4.09 2pkaA1 SER 95 HB3 0.00 -0.08 0.00 -0.04 3.93 3.81