============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 12 1.000 -11.128 3.210 2.761 -99.200 -91.000 PHE 19 1.000 -23.506 2.654 1.593 -99.200 -91.000 TYR 24 0.840 -29.593 5.976 -2.521 -99.200 -91.000 HIS 27 0.900 -23.449 11.349 -4.338 -99.200 -91.000 HIS 28 0.900 -19.768 5.572 1.938 -99.200 -91.000 TYR 31 0.840 -20.845 13.598 -2.702 -99.200 -91.000 HIS 33 0.900 -14.577 5.269 2.292 -99.200 -91.000 HIS 35 0.900 -8.542 9.627 -5.841 -99.200 -91.000 PHE 39 1.000 0.859 14.655 -2.241 -99.200 -91.000 PHE 50 1.000 1.773 4.786 -1.282 -99.200 -91.000 PHE 52 1.000 -0.244 8.960 7.440 -99.200 -91.000 HIS 55 0.900 3.478 6.123 4.724 -99.200 -91.000 HIS 59 0.900 4.829 4.080 -4.532 -99.200 -91.000 HIS 63 0.900 7.025 3.564 -9.316 -99.200 -91.000 TYR 69 0.840 20.354 -3.012 -6.160 -99.200 -91.000 PHE 73 1.000 16.724 -15.531 -15.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA19 GLY 1 HA2 -0.00 -0.05 0.22 -0.51 4.01 3.66 2dlkA19 GLY 1 HA3 -0.00 -0.03 0.18 -0.51 4.01 3.65 2dlkA19 SER 2 H -0.01 0.12 0.10 -0.55 8.46 8.13 2dlkA19 SER 2 HA -0.01 0.23 0.92 -0.75 4.49 4.88 2dlkA19 SER 2 HB2 -0.01 -0.18 0.16 -0.04 3.95 3.89 2dlkA19 SER 2 HB3 -0.01 0.10 -0.02 -0.04 3.93 3.96 2dlkA19 SER 3 H -0.01 0.10 0.15 -0.55 8.46 8.15 2dlkA19 SER 3 HA -0.01 0.21 0.64 -0.75 4.49 4.57 2dlkA19 SER 3 HB2 -0.01 0.04 -0.01 -0.04 3.95 3.93 2dlkA19 SER 3 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 2dlkA19 GLY 4 H -0.01 -0.07 -0.07 -0.55 8.43 7.72 2dlkA19 GLY 4 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.78 2dlkA19 GLY 4 HA3 -0.01 0.10 0.27 -0.51 4.01 3.86 2dlkA19 SER 5 H -0.02 -0.02 0.01 -0.55 8.46 7.89 2dlkA19 SER 5 HA -0.02 0.08 0.30 -0.75 4.49 4.09 2dlkA19 SER 5 HB2 -0.03 -0.01 0.05 -0.04 3.95 3.92 2dlkA19 SER 5 HB3 -0.03 -0.02 -0.02 -0.04 3.93 3.82 2dlkA19 SER 6 H -0.02 0.07 0.14 -0.55 8.46 8.10 2dlkA19 SER 6 HA -0.01 0.18 0.73 -0.75 4.49 4.64 2dlkA19 SER 6 HB2 -0.01 -0.07 0.20 -0.04 3.95 4.03 2dlkA19 SER 6 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 2dlkA19 GLY 7 H -0.00 0.34 0.19 -0.55 8.43 8.42 2dlkA19 GLY 7 HA2 0.02 0.17 0.40 -0.51 4.01 4.09 2dlkA19 GLY 7 HA3 -0.01 -0.06 0.01 -0.51 4.01 3.43 2dlkA19 MET 8 H 0.08 0.62 0.17 -0.55 8.47 8.79 2dlkA19 MET 8 HA 0.05 0.24 1.00 -0.75 4.52 5.05 2dlkA19 MET 8 HB2 0.10 -0.03 0.12 -0.04 2.15 2.31 2dlkA19 MET 8 HB3 0.07 0.07 0.06 -0.04 2.03 2.19 2dlkA19 MET 8 HG2 0.05 -0.04 -0.02 -0.04 2.63 2.57 2dlkA19 MET 8 HG3 0.04 0.07 -0.15 -0.04 2.56 2.47 2dlkA19 MET 8 HE3 0.07 -0.06 -0.20 -0.04 2.10 1.88 2dlkA19 PRO 9 HA 0.06 0.22 0.56 -0.51 4.44 4.77 2dlkA19 PRO 9 HB2 0.06 0.10 -0.05 -0.04 2.28 2.34 2dlkA19 PRO 9 HB3 0.03 -0.00 0.02 -0.04 2.02 2.03 2dlkA19 PRO 9 HG2 0.05 0.03 -0.03 -0.04 2.03 2.04 2dlkA19 PRO 9 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 2dlkA19 PRO 9 HD2 0.05 0.07 0.24 -0.04 3.68 3.99 2dlkA19 PRO 9 HD3 0.03 0.20 0.16 -0.04 3.65 3.99 2dlkA19 CYS 10 H 0.14 0.37 0.29 -0.55 8.50 8.75 2dlkA19 CYS 10 HA 0.22 0.04 0.58 -0.75 4.58 4.68 2dlkA19 CYS 10 HB2 0.42 0.02 0.04 -0.04 2.97 3.41 2dlkA19 CYS 10 HB3 0.24 -0.10 0.15 -0.04 2.97 3.22 2dlkA19 ASP 11 H 0.11 0.13 0.16 -0.55 8.40 8.25 2dlkA19 ASP 11 HA 0.04 0.08 0.30 -0.75 4.63 4.29 2dlkA19 ASP 11 HB2 0.04 -0.05 0.14 -0.04 2.71 2.80 2dlkA19 ASP 11 HB3 -0.01 0.03 -0.03 -0.04 2.70 2.66 2dlkA19 PHE 12 H 0.10 -0.03 -0.21 -0.55 8.34 7.64 2dlkA19 PHE 12 HA -0.13 0.10 0.37 -0.75 4.62 4.21 2dlkA19 PHE 12 HB2 -0.63 -0.01 0.08 -0.04 3.15 2.55 2dlkA19 PHE 12 HB3 -0.42 -0.10 -0.01 -0.04 3.06 2.49 2dlkA19 PHE 12 HD2 -0.21 -0.01 -0.20 -0.04 7.28 6.82 2dlkA19 PHE 12 HE2 0.02 0.02 -0.01 -0.04 7.38 7.37 2dlkA19 PHE 12 HZ 0.02 -0.04 -0.00 -0.04 7.32 7.26 2dlkA19 PRO 13 HA 0.04 0.06 0.49 -0.51 4.44 4.52 2dlkA19 PRO 13 HB2 -0.02 0.01 0.02 -0.04 2.28 2.26 2dlkA19 PRO 13 HB3 -0.06 0.06 0.14 -0.04 2.02 2.13 2dlkA19 PRO 13 HG2 -0.29 -0.01 0.16 -0.04 2.03 1.85 2dlkA19 PRO 13 HG3 -0.24 0.05 0.12 -0.04 2.03 1.91 2dlkA19 PRO 13 HD2 -1.21 0.03 0.23 -0.04 3.68 2.69 2dlkA19 PRO 13 HD3 -0.32 0.24 0.24 -0.04 3.65 3.77 2dlkA19 GLY 14 H 0.10 0.17 0.14 -0.55 8.43 8.29 2dlkA19 GLY 14 HA2 0.09 0.02 0.36 -0.51 4.01 3.97 2dlkA19 GLY 14 HA3 0.16 0.21 0.77 -0.51 4.01 4.64 2dlkA19 CYS 15 H 0.27 0.27 -0.62 -0.55 8.50 7.88 2dlkA19 CYS 15 HA 0.14 0.04 0.25 -0.75 4.58 4.26 2dlkA19 CYS 15 HB2 0.26 0.02 -0.01 -0.04 2.97 3.20 2dlkA19 CYS 15 HB3 0.24 0.05 0.04 -0.04 2.97 3.25 2dlkA19 GLY 16 H 0.11 0.09 -0.35 -0.55 8.43 7.74 2dlkA19 GLY 16 HA2 0.04 -0.02 0.27 -0.51 4.01 3.79 2dlkA19 GLY 16 HA3 0.04 0.12 0.38 -0.51 4.01 4.04 2dlkA19 ARG 17 H 0.08 0.04 -0.07 -0.55 8.46 7.96 2dlkA19 ARG 17 HA -0.14 0.24 0.91 -0.75 4.34 4.59 2dlkA19 ARG 17 HB2 0.07 -0.09 -0.06 -0.04 1.90 1.78 2dlkA19 ARG 17 HB3 -0.44 0.02 -0.06 -0.04 1.80 1.28 2dlkA19 ARG 17 HG2 -0.08 0.14 -0.11 -0.04 1.67 1.58 2dlkA19 ARG 17 HG3 0.05 0.07 -0.22 -0.04 1.67 1.53 2dlkA19 ARG 17 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 2dlkA19 ARG 17 HD3 -0.13 -0.06 -0.06 -0.04 3.22 2.93 2dlkA19 ILE 18 H -0.44 0.23 0.13 -0.55 8.25 7.63 2dlkA19 ILE 18 HA -0.06 0.34 0.80 -0.75 4.18 4.50 2dlkA19 ILE 18 HB -0.16 -0.02 -0.13 -0.04 1.89 1.53 2dlkA19 ILE 18 HG12 -0.02 0.03 -0.34 -0.04 1.49 1.11 2dlkA19 ILE 18 HG13 -0.08 -0.10 -0.67 -0.04 1.21 0.32 2dlkA19 ILE 18 HG23 -0.03 -0.01 -0.54 -0.04 0.93 0.31 2dlkA19 ILE 18 HD13 -0.04 0.01 -0.19 -0.04 0.88 0.62 2dlkA19 PHE 19 H 0.14 0.64 0.18 -0.55 8.34 8.74 2dlkA19 PHE 19 HA -0.06 0.11 0.86 -0.75 4.62 4.77 2dlkA19 PHE 19 HB2 0.02 0.07 0.09 -0.04 3.15 3.29 2dlkA19 PHE 19 HB3 -0.01 -0.09 0.06 -0.04 3.06 2.97 2dlkA19 PHE 19 HD2 -0.01 0.08 -0.13 -0.04 7.28 7.18 2dlkA19 PHE 19 HE2 -0.14 0.01 -0.17 -0.04 7.38 7.03 2dlkA19 PHE 19 HZ -1.10 0.02 -0.11 -0.04 7.32 6.08 2dlkA19 SER 20 H -0.02 0.14 0.15 -0.55 8.46 8.19 2dlkA19 SER 20 HA 0.00 0.21 0.57 -0.75 4.49 4.53 2dlkA19 SER 20 HB2 -0.06 0.04 0.20 -0.04 3.95 4.08 2dlkA19 SER 20 HB3 -0.09 -0.15 0.20 -0.04 3.93 3.86 2dlkA19 ASN 21 H -0.04 0.02 0.03 -0.55 8.53 7.99 2dlkA19 ASN 21 HA 0.05 0.22 0.70 -0.75 4.76 4.97 2dlkA19 ASN 21 HB2 -0.01 0.07 0.09 -0.04 2.88 3.00 2dlkA19 ASN 21 HB3 0.22 -0.13 -0.02 -0.04 2.79 2.83 2dlkA19 ASN 21 HD21 0.28 0.00 0.01 -0.04 7.03 7.29 2dlkA19 ASN 21 HD22 0.10 0.08 0.05 -0.04 7.74 7.93 2dlkA19 ARG 22 H 0.07 0.17 0.17 -0.55 8.46 8.32 2dlkA19 ARG 22 HA 0.06 0.20 0.56 -0.75 4.34 4.40 2dlkA19 ARG 22 HB2 0.04 -0.02 0.18 -0.04 1.90 2.06 2dlkA19 ARG 22 HB3 0.03 0.04 -0.03 -0.04 1.80 1.81 2dlkA19 ARG 22 HG2 0.05 0.05 0.02 -0.04 1.67 1.74 2dlkA19 ARG 22 HG3 0.04 0.05 0.04 -0.04 1.67 1.75 2dlkA19 ARG 22 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 2dlkA19 ARG 22 HD3 0.03 0.06 0.00 -0.04 3.22 3.27 2dlkA19 GLN 23 H 0.08 0.11 0.06 -0.55 8.47 8.17 2dlkA19 GLN 23 HA 0.00 0.10 0.32 -0.75 4.36 4.03 2dlkA19 GLN 23 HB2 0.02 0.04 0.13 -0.04 2.15 2.29 2dlkA19 GLN 23 HB3 0.06 -0.05 0.03 -0.04 2.02 2.02 2dlkA19 GLN 23 HG2 -0.24 0.02 -0.16 -0.04 2.40 1.98 2dlkA19 GLN 23 HG3 -0.07 0.02 0.05 -0.04 2.39 2.34 2dlkA19 GLN 23 HE21 -0.18 0.01 -0.03 -0.04 6.97 6.72 2dlkA19 GLN 23 HE22 -0.07 0.03 -0.01 -0.04 7.69 7.60 2dlkA19 TYR 24 H 0.33 0.00 -0.61 -0.55 8.29 7.46 2dlkA19 TYR 24 HA -0.07 0.08 0.40 -0.75 4.56 4.22 2dlkA19 TYR 24 HB2 0.02 0.04 0.02 -0.04 3.06 3.10 2dlkA19 TYR 24 HB3 0.01 0.06 -0.05 -0.04 2.98 2.95 2dlkA19 TYR 24 HD2 0.00 -0.05 -0.04 -0.04 7.15 7.02 2dlkA19 TYR 24 HE2 -0.02 0.03 -0.01 -0.04 6.85 6.80 2dlkA19 LEU 25 H -0.01 0.26 -0.07 -0.55 8.37 8.00 2dlkA19 LEU 25 HA -1.19 -0.00 0.30 -0.75 4.35 2.70 2dlkA19 LEU 25 HB2 -0.10 0.06 0.11 -0.04 1.64 1.67 2dlkA19 LEU 25 HB3 -0.04 0.07 0.23 -0.04 1.64 1.86 2dlkA19 LEU 25 HG -0.03 -0.02 -0.36 -0.04 1.64 1.19 2dlkA19 LEU 25 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.84 2dlkA19 LEU 25 HD23 0.06 0.02 -0.03 -0.04 0.89 0.90 2dlkA19 ASN 26 H -0.04 0.57 -0.30 -0.55 8.53 8.22 2dlkA19 ASN 26 HA -0.00 0.02 0.36 -0.75 4.76 4.39 2dlkA19 ASN 26 HB2 0.00 -0.03 0.02 -0.04 2.88 2.83 2dlkA19 ASN 26 HB3 0.00 0.12 0.10 -0.04 2.79 2.97 2dlkA19 ASN 26 HD21 0.02 0.03 -0.13 -0.04 7.03 6.91 2dlkA19 ASN 26 HD22 0.01 0.00 -0.11 -0.04 7.74 7.60 2dlkA19 HIS 27 H 0.02 0.46 -0.01 -0.55 8.41 8.34 2dlkA19 HIS 27 HA -0.07 -0.00 0.38 -0.75 4.63 4.18 2dlkA19 HIS 27 HB2 -0.21 0.08 0.21 -0.04 3.26 3.30 2dlkA19 HIS 27 HB3 -0.23 0.05 0.10 -0.04 3.20 3.07 2dlkA19 HIS 27 HD2 -0.80 -0.01 -0.08 -0.04 6.97 6.03 2dlkA19 HIS 27 HE1 -0.10 0.00 0.01 -0.04 7.75 7.62 2dlkA19 HIS 28 H -0.00 0.54 -0.42 -0.55 8.41 7.98 2dlkA19 HIS 28 HA -0.01 -0.03 0.55 -0.75 4.63 4.39 2dlkA19 HIS 28 HB2 -0.05 -0.05 0.03 -0.04 3.26 3.15 2dlkA19 HIS 28 HB3 -0.45 0.15 0.11 -0.04 3.20 2.96 2dlkA19 HIS 28 HD2 0.00 0.05 -0.09 -0.04 6.97 6.89 2dlkA19 HIS 28 HE1 0.06 0.03 -0.06 -0.04 7.75 7.73 2dlkA19 LYS 29 H 0.01 0.72 0.13 -0.55 8.42 8.73 2dlkA19 LYS 29 HA 0.06 -0.08 0.42 -0.75 4.32 3.96 2dlkA19 LYS 29 HB2 0.03 0.10 0.19 -0.04 1.87 2.15 2dlkA19 LYS 29 HB3 0.06 -0.03 0.09 -0.04 1.79 1.88 2dlkA19 LYS 29 HG2 0.21 -0.10 0.07 -0.04 1.46 1.61 2dlkA19 LYS 29 HG3 0.07 0.15 -0.06 -0.04 1.46 1.58 2dlkA19 LYS 29 HD2 0.07 0.03 0.05 -0.04 1.69 1.79 2dlkA19 LYS 29 HD3 0.10 -0.21 0.07 -0.04 1.68 1.60 2dlkA19 LYS 29 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 2dlkA19 LYS 29 HE3 0.03 -0.03 -0.12 -0.04 2.99 2.84 2dlkA19 LYS 30 H -0.03 0.24 -0.65 -0.55 8.42 7.43 2dlkA19 LYS 30 HA 0.00 0.23 0.77 -0.75 4.32 4.57 2dlkA19 LYS 30 HB2 -0.01 -0.01 -0.02 -0.04 1.87 1.80 2dlkA19 LYS 30 HB3 0.02 -0.00 0.05 -0.04 1.79 1.82 2dlkA19 LYS 30 HG2 -0.06 0.00 -0.02 -0.04 1.46 1.34 2dlkA19 LYS 30 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2dlkA19 LYS 30 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 2dlkA19 LYS 30 HD3 -0.06 -0.03 -0.05 -0.04 1.68 1.50 2dlkA19 LYS 30 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.88 2dlkA19 LYS 30 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2dlkA19 TYR 31 H 0.10 0.58 0.12 -0.55 8.29 8.54 2dlkA19 TYR 31 HA -0.16 -0.01 0.37 -0.75 4.56 4.01 2dlkA19 TYR 31 HB2 -0.12 0.12 0.28 -0.04 3.06 3.30 2dlkA19 TYR 31 HB3 -0.08 -0.04 0.00 -0.04 2.98 2.82 2dlkA19 TYR 31 HD2 -0.24 -0.00 0.04 -0.04 7.15 6.92 2dlkA19 TYR 31 HE2 -0.22 -0.03 0.00 -0.04 6.85 6.56 2dlkA19 GLN 32 H -0.11 0.25 0.09 -0.55 8.47 8.15 2dlkA19 GLN 32 HA -0.17 0.00 0.41 -0.75 4.36 3.85 2dlkA19 GLN 32 HB2 -0.79 0.22 0.17 -0.04 2.15 1.72 2dlkA19 GLN 32 HB3 -0.75 -0.03 -0.04 -0.04 2.02 1.16 2dlkA19 GLN 32 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 2dlkA19 GLN 32 HG3 0.19 -0.04 0.02 -0.04 2.39 2.51 2dlkA19 GLN 32 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.93 2dlkA19 GLN 32 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2dlkA19 HIS 33 H -0.39 0.25 -0.16 -0.55 8.41 7.56 2dlkA19 HIS 33 HA -0.17 0.03 0.65 -0.75 4.63 4.39 2dlkA19 HIS 33 HB2 -0.05 0.27 0.26 -0.04 3.26 3.70 2dlkA19 HIS 33 HB3 0.03 -0.06 0.04 -0.04 3.20 3.17 2dlkA19 HIS 33 HD2 -0.33 -0.01 -0.03 -0.04 6.97 6.56 2dlkA19 HIS 33 HE1 -0.61 -0.00 -0.07 -0.04 7.75 7.02 2dlkA19 ILE 34 H -0.03 0.24 0.20 -0.55 8.25 8.12 2dlkA19 ILE 34 HA 0.00 0.18 0.92 -0.75 4.18 4.53 2dlkA19 ILE 34 HB -0.11 0.47 -0.13 -0.04 1.89 2.08 2dlkA19 ILE 34 HG12 -0.19 -0.04 0.05 -0.04 1.49 1.26 2dlkA19 ILE 34 HG13 -0.28 -0.38 0.20 -0.04 1.21 0.71 2dlkA19 ILE 34 HG23 -0.11 -0.04 -0.05 -0.04 0.93 0.69 2dlkA19 ILE 34 HD13 -0.16 0.07 0.05 -0.04 0.88 0.81 2dlkA19 HIS 35 H -0.26 0.23 0.15 -0.55 8.41 7.98 2dlkA19 HIS 35 HA -0.01 0.16 0.91 -0.75 4.63 4.94 2dlkA19 HIS 35 HB2 -0.01 0.12 0.06 -0.04 3.26 3.40 2dlkA19 HIS 35 HB3 0.01 0.01 -0.05 -0.04 3.20 3.12 2dlkA19 HIS 35 HD2 -0.03 0.06 -0.16 -0.04 6.97 6.80 2dlkA19 HIS 35 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.68 2dlkA19 GLN 36 H -0.26 0.10 -0.09 -0.55 8.47 7.67 2dlkA19 GLN 36 HA -0.22 0.09 0.34 -0.75 4.36 3.82 2dlkA19 GLN 36 HB2 -0.15 0.02 0.07 -0.04 2.15 2.05 2dlkA19 GLN 36 HB3 -0.22 -0.00 0.11 -0.04 2.02 1.86 2dlkA19 GLN 36 HG2 -0.14 0.01 -0.03 -0.04 2.40 2.19 2dlkA19 GLN 36 HG3 -0.11 0.07 -0.31 -0.04 2.39 1.99 2dlkA19 GLN 36 HE21 -0.17 0.03 -0.00 -0.04 6.97 6.78 2dlkA19 GLN 36 HE22 -0.14 -0.01 -0.01 -0.04 7.69 7.48 2dlkA19 LYS 37 H -0.08 -0.03 -0.54 -0.55 8.42 7.22 2dlkA19 LYS 37 HA -0.10 0.18 0.80 -0.75 4.32 4.44 2dlkA19 LYS 37 HB2 -0.03 -0.02 0.06 -0.04 1.87 1.84 2dlkA19 LYS 37 HB3 -0.06 -0.02 -0.03 -0.04 1.79 1.63 2dlkA19 LYS 37 HG2 -0.01 0.08 -0.18 -0.04 1.46 1.30 2dlkA19 LYS 37 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.33 2dlkA19 LYS 37 HD2 -0.07 -0.03 -0.04 -0.04 1.69 1.51 2dlkA19 LYS 37 HD3 -0.05 -0.04 -0.08 -0.04 1.68 1.47 2dlkA19 LYS 37 HE2 -0.04 -0.06 0.02 -0.04 2.99 2.87 2dlkA19 LYS 37 HE3 -0.06 0.04 0.05 -0.04 2.99 2.98 2dlkA19 SER 38 H -0.00 -0.14 -0.20 -0.55 8.46 7.58 2dlkA19 SER 38 HA 0.10 0.12 0.70 -0.75 4.49 4.66 2dlkA19 SER 38 HB2 0.05 -0.05 0.13 -0.04 3.95 4.04 2dlkA19 SER 38 HB3 0.11 -0.06 0.11 -0.04 3.93 4.05 2dlkA19 PHE 39 H 0.38 0.18 0.17 -0.55 8.34 8.51 2dlkA19 PHE 39 HA 0.07 0.09 0.50 -0.75 4.62 4.54 2dlkA19 PHE 39 HB2 0.11 0.03 0.16 -0.04 3.15 3.41 2dlkA19 PHE 39 HB3 0.10 -0.00 0.01 -0.04 3.06 3.13 2dlkA19 PHE 39 HD2 0.06 0.03 0.06 -0.04 7.28 7.39 2dlkA19 PHE 39 HE2 0.04 -0.01 0.03 -0.04 7.38 7.40 2dlkA19 PHE 39 HZ 0.03 -0.02 0.02 -0.04 7.32 7.31 2dlkA19 SER 40 H 0.15 0.18 0.20 -0.55 8.46 8.45 2dlkA19 SER 40 HA 0.10 0.16 0.96 -0.75 4.49 4.95 2dlkA19 SER 40 HB2 0.05 -0.00 -0.01 -0.04 3.95 3.95 2dlkA19 SER 40 HB3 -0.01 0.06 -0.06 -0.04 3.93 3.88 2dlkA19 CYS 41 H 0.06 0.37 0.20 -0.55 8.50 8.59 2dlkA19 CYS 41 HA 0.15 0.12 0.59 -0.75 4.58 4.69 2dlkA19 CYS 41 HB2 0.20 0.16 0.18 -0.04 2.97 3.47 2dlkA19 CYS 41 HB3 0.11 -0.14 0.23 -0.04 2.97 3.14 2dlkA19 PRO 42 HA 0.02 0.11 0.36 -0.51 4.44 4.42 2dlkA19 PRO 42 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 2dlkA19 PRO 42 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 2dlkA19 PRO 42 HG2 -0.04 0.01 0.02 -0.04 2.03 1.98 2dlkA19 PRO 42 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 2dlkA19 PRO 42 HD2 0.06 0.04 0.24 -0.04 3.68 3.98 2dlkA19 PRO 42 HD3 0.09 0.26 0.28 -0.04 3.65 4.24 2dlkA19 GLU 43 H 0.01 0.00 -0.60 -0.55 8.60 7.47 2dlkA19 GLU 43 HA -0.01 0.24 0.80 -0.75 4.29 4.56 2dlkA19 GLU 43 HB2 -0.16 0.07 0.03 -0.04 2.09 1.99 2dlkA19 GLU 43 HB3 0.02 -0.09 0.10 -0.04 1.99 1.98 2dlkA19 GLU 43 HG2 0.07 0.04 0.01 -0.04 2.34 2.41 2dlkA19 GLU 43 HG3 0.02 -0.18 -0.00 -0.04 2.34 2.14 2dlkA19 PRO 44 HA 0.01 0.14 0.38 -0.51 4.44 4.46 2dlkA19 PRO 44 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 2dlkA19 PRO 44 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2dlkA19 PRO 44 HG2 0.01 -0.03 0.11 -0.04 2.03 2.08 2dlkA19 PRO 44 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2dlkA19 PRO 44 HD2 0.00 0.04 0.29 -0.04 3.68 3.96 2dlkA19 PRO 44 HD3 0.00 0.36 0.27 -0.04 3.65 4.24 2dlkA19 ALA 45 H 0.03 0.08 -0.10 -0.55 8.40 7.87 2dlkA19 ALA 45 HA 0.02 0.12 0.39 -0.75 4.34 4.11 2dlkA19 ALA 45 HB3 0.04 -0.00 0.04 -0.04 1.41 1.44 2dlkA19 CYS 46 H 0.08 -0.06 -0.30 -0.55 8.50 7.68 2dlkA19 CYS 46 HA 0.10 0.12 0.42 -0.75 4.58 4.47 2dlkA19 CYS 46 HB2 0.32 0.02 0.02 -0.04 2.97 3.30 2dlkA19 CYS 46 HB3 0.23 -0.08 0.07 -0.04 2.97 3.15 2dlkA19 GLY 47 H 0.07 0.40 -0.10 -0.55 8.43 8.24 2dlkA19 GLY 47 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 2dlkA19 GLY 47 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86 2dlkA19 LYS 48 H 0.04 0.06 0.01 -0.55 8.42 7.97 2dlkA19 LYS 48 HA -0.22 0.23 0.96 -0.75 4.32 4.54 2dlkA19 LYS 48 HB2 0.08 -0.10 -0.02 -0.04 1.87 1.79 2dlkA19 LYS 48 HB3 -0.34 0.01 -0.10 -0.04 1.79 1.31 2dlkA19 LYS 48 HG2 0.03 0.25 -0.28 -0.04 1.46 1.42 2dlkA19 LYS 48 HG3 0.31 -0.04 -0.11 -0.04 1.46 1.58 2dlkA19 LYS 48 HD2 0.16 -0.05 -0.03 -0.04 1.69 1.72 2dlkA19 LYS 48 HD3 -0.27 0.00 0.06 -0.04 1.68 1.44 2dlkA19 LYS 48 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.91 2dlkA19 LYS 48 HE3 -0.01 0.12 0.00 -0.04 2.99 3.06 2dlkA19 SER 49 H -0.55 0.23 0.17 -0.55 8.46 7.76 2dlkA19 SER 49 HA -0.17 0.23 1.00 -0.75 4.49 4.79 2dlkA19 SER 49 HB2 -0.24 -0.01 0.01 -0.04 3.95 3.66 2dlkA19 SER 49 HB3 -0.12 0.04 0.00 -0.04 3.93 3.81 2dlkA19 PHE 50 H 0.12 0.52 0.15 -0.55 8.34 8.57 2dlkA19 PHE 50 HA 0.05 0.05 0.68 -0.75 4.62 4.65 2dlkA19 PHE 50 HB2 0.12 0.08 -0.00 -0.04 3.15 3.31 2dlkA19 PHE 50 HB3 0.23 -0.10 0.03 -0.04 3.06 3.19 2dlkA19 PHE 50 HD2 0.03 0.01 -0.17 -0.04 7.28 7.12 2dlkA19 PHE 50 HE2 -0.36 0.03 -0.20 -0.04 7.38 6.82 2dlkA19 PHE 50 HZ -0.63 0.02 -0.14 -0.04 7.32 6.53 2dlkA19 ASN 51 H 0.05 0.14 0.13 -0.55 8.53 8.30 2dlkA19 ASN 51 HA -0.04 0.09 0.41 -0.75 4.76 4.47 2dlkA19 ASN 51 HB2 -0.68 -0.11 0.18 -0.04 2.88 2.23 2dlkA19 ASN 51 HB3 -0.42 0.04 0.06 -0.04 2.79 2.43 2dlkA19 ASN 51 HD21 -0.06 0.02 0.05 -0.04 7.03 7.00 2dlkA19 ASN 51 HD22 0.08 0.04 0.02 -0.04 7.74 7.84 2dlkA19 PHE 52 H -0.27 0.02 -0.03 -0.55 8.34 7.51 2dlkA19 PHE 52 HA 0.01 0.15 0.56 -0.75 4.62 4.58 2dlkA19 PHE 52 HB2 -0.37 -0.08 0.03 -0.04 3.15 2.69 2dlkA19 PHE 52 HB3 -0.14 -0.05 0.13 -0.04 3.06 2.95 2dlkA19 PHE 52 HD2 -0.28 -0.00 0.05 -0.04 7.28 7.01 2dlkA19 PHE 52 HE2 -0.02 0.05 0.02 -0.04 7.38 7.38 2dlkA19 PHE 52 HZ -0.00 0.05 0.01 -0.04 7.32 7.34 2dlkA19 LYS 53 H 0.14 0.16 0.23 -0.55 8.42 8.39 2dlkA19 LYS 53 HA -0.16 0.21 0.65 -0.75 4.32 4.27 2dlkA19 LYS 53 HB2 -0.87 0.04 0.09 -0.04 1.87 1.08 2dlkA19 LYS 53 HB3 0.13 0.13 0.16 -0.04 1.79 2.17 2dlkA19 LYS 53 HG2 0.06 -0.02 0.17 -0.04 1.46 1.63 2dlkA19 LYS 53 HG3 -0.09 -0.03 -0.00 -0.04 1.46 1.30 2dlkA19 LYS 53 HD2 0.14 0.07 0.05 -0.04 1.69 1.90 2dlkA19 LYS 53 HD3 0.05 0.01 0.04 -0.04 1.68 1.74 2dlkA19 LYS 53 HE2 -0.10 -0.05 -0.07 -0.04 2.99 2.73 2dlkA19 LYS 53 HE3 -0.18 0.02 -0.03 -0.04 2.99 2.76 2dlkA19 LYS 54 H -0.01 0.07 0.05 -0.55 8.42 7.97 2dlkA19 LYS 54 HA -0.08 0.11 0.36 -0.75 4.32 3.96 2dlkA19 LYS 54 HB2 -0.03 0.07 0.02 -0.04 1.87 1.89 2dlkA19 LYS 54 HB3 -0.04 0.04 0.11 -0.04 1.79 1.86 2dlkA19 LYS 54 HG2 -0.07 -0.18 0.04 -0.04 1.46 1.21 2dlkA19 LYS 54 HG3 -0.01 0.08 -0.14 -0.04 1.46 1.35 2dlkA19 LYS 54 HD2 -0.09 0.05 -0.00 -0.04 1.69 1.61 2dlkA19 LYS 54 HD3 -0.15 0.00 0.03 -0.04 1.68 1.53 2dlkA19 LYS 54 HE2 -0.67 -0.02 0.01 -0.04 2.99 2.26 2dlkA19 LYS 54 HE3 -0.20 0.01 -0.04 -0.04 2.99 2.73 2dlkA19 HIS 55 H 0.07 0.03 -0.47 -0.55 8.41 7.50 2dlkA19 HIS 55 HA -0.10 0.07 0.30 -0.75 4.63 4.14 2dlkA19 HIS 55 HB2 0.09 0.10 -0.04 -0.04 3.26 3.37 2dlkA19 HIS 55 HB3 -0.26 0.07 -0.11 -0.04 3.20 2.85 2dlkA19 HIS 55 HD2 -0.04 -0.02 -0.08 -0.04 6.97 6.77 2dlkA19 HIS 55 HE1 0.21 0.04 0.01 -0.04 7.75 7.96 2dlkA19 LEU 56 H -0.08 0.24 -0.33 -0.55 8.37 7.66 2dlkA19 LEU 56 HA -0.39 0.02 0.27 -0.75 4.35 3.49 2dlkA19 LEU 56 HB2 0.04 0.05 0.03 -0.04 1.64 1.72 2dlkA19 LEU 56 HB3 -0.20 0.20 0.16 -0.04 1.64 1.76 2dlkA19 LEU 56 HG 0.01 -0.02 -0.36 -0.04 1.64 1.22 2dlkA19 LEU 56 HD13 0.19 0.01 -0.17 -0.04 0.93 0.91 2dlkA19 LEU 56 HD23 0.08 0.02 -0.04 -0.04 0.89 0.91 2dlkA19 LYS 57 H -0.14 0.37 -0.16 -0.55 8.42 7.93 2dlkA19 LYS 57 HA -0.05 0.00 0.31 -0.75 4.32 3.83 2dlkA19 LYS 57 HB2 -0.08 0.23 0.16 -0.04 1.87 2.15 2dlkA19 LYS 57 HB3 -0.05 -0.01 -0.03 -0.04 1.79 1.66 2dlkA19 LYS 57 HG2 -0.06 -0.02 0.02 -0.04 1.46 1.36 2dlkA19 LYS 57 HG3 -0.07 -0.01 0.05 -0.04 1.46 1.38 2dlkA19 LYS 57 HD2 -0.22 0.14 0.06 -0.04 1.69 1.63 2dlkA19 LYS 57 HD3 -0.14 -0.09 -0.06 -0.04 1.68 1.35 2dlkA19 LYS 57 HE2 -0.13 -0.02 -0.03 -0.04 2.99 2.76 2dlkA19 LYS 57 HE3 -0.13 0.00 -0.01 -0.04 2.99 2.81 2dlkA19 GLU 58 H -0.07 0.35 -0.36 -0.55 8.60 7.98 2dlkA19 GLU 58 HA -0.05 0.03 0.50 -0.75 4.29 4.02 2dlkA19 GLU 58 HB2 -0.10 0.12 0.16 -0.04 2.09 2.23 2dlkA19 GLU 58 HB3 -0.07 -0.03 0.01 -0.04 1.99 1.86 2dlkA19 GLU 58 HG2 -0.04 0.02 0.02 -0.04 2.34 2.30 2dlkA19 GLU 58 HG3 -0.04 -0.04 -0.00 -0.04 2.34 2.22 2dlkA19 HIS 59 H -0.11 0.63 0.09 -0.55 8.41 8.48 2dlkA19 HIS 59 HA -0.12 -0.01 0.34 -0.75 4.63 4.08 2dlkA19 HIS 59 HB2 -0.55 -0.04 0.01 -0.04 3.26 2.64 2dlkA19 HIS 59 HB3 -0.43 0.05 0.13 -0.04 3.20 2.91 2dlkA19 HIS 59 HD2 0.15 -0.00 -0.20 -0.04 6.97 6.88 2dlkA19 HIS 59 HE1 0.22 0.02 -0.08 -0.04 7.75 7.87 2dlkA19 MET 60 H 0.04 0.76 -0.29 -0.55 8.47 8.43 2dlkA19 MET 60 HA 0.12 -0.02 0.39 -0.75 4.52 4.25 2dlkA19 MET 60 HB2 0.02 0.20 0.06 -0.04 2.15 2.39 2dlkA19 MET 60 HB3 0.04 -0.06 -0.01 -0.04 2.03 1.96 2dlkA19 MET 60 HG2 0.20 -0.07 -0.03 -0.04 2.63 2.69 2dlkA19 MET 60 HG3 0.10 0.12 -0.18 -0.04 2.56 2.56 2dlkA19 MET 60 HE3 0.04 -0.01 0.01 -0.04 2.10 2.10 2dlkA19 LYS 61 H -0.03 0.40 -0.20 -0.55 8.42 8.03 2dlkA19 LYS 61 HA -0.01 -0.06 0.35 -0.75 4.32 3.85 2dlkA19 LYS 61 HB2 -0.05 0.21 0.15 -0.04 1.87 2.14 2dlkA19 LYS 61 HB3 -0.03 -0.08 0.04 -0.04 1.79 1.68 2dlkA19 LYS 61 HG2 -0.02 -0.09 0.08 -0.04 1.46 1.39 2dlkA19 LYS 61 HG3 -0.03 0.33 0.29 -0.04 1.46 2.01 2dlkA19 LYS 61 HD2 -0.03 -0.04 0.05 -0.04 1.69 1.62 2dlkA19 LYS 61 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 2dlkA19 LYS 61 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 2dlkA19 LYS 61 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2dlkA19 LEU 62 H -0.13 0.35 -0.53 -0.55 8.37 7.52 2dlkA19 LEU 62 HA -0.10 -0.01 0.24 -0.75 4.35 3.73 2dlkA19 LEU 62 HB2 -0.17 -0.07 0.04 -0.04 1.64 1.40 2dlkA19 LEU 62 HB3 -0.18 -0.03 0.09 -0.04 1.64 1.48 2dlkA19 LEU 62 HG -0.59 0.03 0.06 -0.04 1.64 1.10 2dlkA19 LEU 62 HD13 -0.44 -0.03 -0.26 -0.04 0.93 0.16 2dlkA19 LEU 62 HD23 -0.43 -0.07 0.02 -0.04 0.89 0.37 2dlkA19 HIS 63 H -0.10 0.34 -0.17 -0.55 8.41 7.93 2dlkA19 HIS 63 HA -0.06 0.00 0.38 -0.75 4.63 4.20 2dlkA19 HIS 63 HB2 -0.07 0.23 0.19 -0.04 3.26 3.57 2dlkA19 HIS 63 HB3 -0.03 -0.11 0.01 -0.04 3.20 3.03 2dlkA19 HIS 63 HD2 -0.28 0.02 -0.00 -0.04 6.97 6.66 2dlkA19 HIS 63 HE1 0.04 -0.08 -0.01 -0.04 7.75 7.66 2dlkA19 SER 64 H 0.03 0.27 -0.35 -0.55 8.46 7.86 2dlkA19 SER 64 HA 0.03 -0.07 0.48 -0.75 4.49 4.18 2dlkA19 SER 64 HB2 0.01 0.28 0.17 -0.04 3.95 4.36 2dlkA19 SER 64 HB3 0.01 -0.19 0.02 -0.04 3.93 3.73 2dlkA19 ASP 65 H 0.02 0.07 0.22 -0.55 8.40 8.16 2dlkA19 ASP 65 HA 0.03 0.21 0.34 -0.75 4.63 4.46 2dlkA19 ASP 65 HB2 0.02 0.03 0.15 -0.04 2.71 2.87 2dlkA19 ASP 65 HB3 0.01 -0.09 0.11 -0.04 2.70 2.69 2dlkA19 THR 66 H 0.02 -0.01 -0.26 -0.55 8.28 7.47 2dlkA19 THR 66 HA 0.02 -0.00 0.30 -0.75 4.39 3.95 2dlkA19 THR 66 HB 0.01 -0.05 0.07 -0.04 4.32 4.30 2dlkA19 THR 66 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 2dlkA19 ARG 67 H 0.03 0.54 -0.71 -0.55 8.46 7.78 2dlkA19 ARG 67 HA 0.09 0.03 0.86 -0.75 4.34 4.56 2dlkA19 ARG 67 HB2 -0.01 0.38 -0.04 -0.04 1.90 2.20 2dlkA19 ARG 67 HB3 -0.01 -0.12 -0.03 -0.04 1.80 1.60 2dlkA19 ARG 67 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.57 2dlkA19 ARG 67 HG3 0.02 -0.10 -0.54 -0.04 1.67 1.01 2dlkA19 ARG 67 HD2 -0.01 0.04 -0.04 -0.04 3.22 3.17 2dlkA19 ARG 67 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.06 2dlkA19 ASP 68 H -0.04 0.03 0.13 -0.55 8.40 7.98 2dlkA19 ASP 68 HA -0.16 -0.06 0.33 -0.75 4.63 3.99 2dlkA19 ASP 68 HB2 -0.09 -0.16 -0.03 -0.04 2.71 2.40 2dlkA19 ASP 68 HB3 -0.07 0.61 0.15 -0.04 2.70 3.35 2dlkA19 TYR 69 H -0.12 -0.05 -0.15 -0.55 8.29 7.42 2dlkA19 TYR 69 HA -0.03 0.15 0.50 -0.75 4.56 4.43 2dlkA19 TYR 69 HB2 -0.02 -0.04 -0.03 -0.04 3.06 2.92 2dlkA19 TYR 69 HB3 -0.02 0.23 -0.03 -0.04 2.98 3.12 2dlkA19 TYR 69 HD2 -0.02 0.04 -0.24 -0.04 7.15 6.90 2dlkA19 TYR 69 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 2dlkA19 ILE 70 H 0.08 0.20 0.16 -0.55 8.25 8.15 2dlkA19 ILE 70 HA -0.02 0.13 0.95 -0.75 4.18 4.48 2dlkA19 ILE 70 HB -0.01 -0.03 0.08 -0.04 1.89 1.89 2dlkA19 ILE 70 HG12 -0.04 0.16 -0.22 -0.04 1.49 1.34 2dlkA19 ILE 70 HG13 -0.04 -0.04 -0.05 -0.04 1.21 1.04 2dlkA19 ILE 70 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.83 2dlkA19 ILE 70 HD13 -0.10 0.07 -0.15 -0.04 0.88 0.66 2dlkA19 CYS 71 H 0.04 0.14 0.12 -0.55 8.50 8.25 2dlkA19 CYS 71 HA 0.02 0.15 0.71 -0.75 4.58 4.71 2dlkA19 CYS 71 HB2 0.03 0.04 0.02 -0.04 2.97 3.01 2dlkA19 CYS 71 HB3 0.09 0.02 0.02 -0.04 2.97 3.05 2dlkA19 GLU 72 H -0.06 0.26 0.17 -0.55 8.60 8.42 2dlkA19 GLU 72 HA -0.19 0.15 0.78 -0.75 4.29 4.28 2dlkA19 GLU 72 HB2 -0.23 0.12 -0.21 -0.04 2.09 1.73 2dlkA19 GLU 72 HB3 -0.28 0.03 -0.03 -0.04 1.99 1.67 2dlkA19 GLU 72 HG2 -0.63 0.05 -0.00 -0.04 2.34 1.72 2dlkA19 GLU 72 HG3 -1.55 -0.27 0.06 -0.04 2.34 0.53 2dlkA19 PHE 73 H -0.57 0.15 0.13 -0.55 8.34 7.49 2dlkA19 PHE 73 HA 0.01 0.12 0.37 -0.75 4.62 4.36 2dlkA19 PHE 73 HB2 0.00 -0.05 0.02 -0.04 3.15 3.09 2dlkA19 PHE 73 HB3 0.00 0.08 0.12 -0.04 3.06 3.22 2dlkA19 PHE 73 HD2 0.00 -0.11 0.10 -0.04 7.28 7.23 2dlkA19 PHE 73 HE2 0.00 0.05 0.04 -0.04 7.38 7.43 2dlkA19 PHE 73 HZ 0.00 0.07 0.03 -0.04 7.32 7.38 2dlkA19 SER 74 H -0.47 0.02 -0.08 -0.55 8.46 7.39 2dlkA19 SER 74 HA 0.01 -0.04 0.27 -0.75 4.49 3.97 2dlkA19 SER 74 HB2 -0.03 0.26 -0.25 -0.04 3.95 3.90 2dlkA19 SER 74 HB3 -0.01 0.01 0.22 -0.04 3.93 4.11 2dlkA19 GLY 75 H 0.38 -0.08 -0.18 -0.55 8.43 8.00 2dlkA19 GLY 75 HA2 0.07 0.30 0.92 -0.51 4.01 4.80 2dlkA19 GLY 75 HA3 0.10 0.06 0.28 -0.51 4.01 3.94 2dlkA19 PRO 76 HA 0.02 0.15 0.39 -0.51 4.44 4.49 2dlkA19 PRO 76 HB2 -0.02 0.08 -0.01 -0.04 2.28 2.29 2dlkA19 PRO 76 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2dlkA19 PRO 76 HG2 -0.09 0.02 0.02 -0.04 2.03 1.94 2dlkA19 PRO 76 HG3 -0.10 0.08 0.06 -0.04 2.03 2.03 2dlkA19 PRO 76 HD2 0.11 -0.10 0.19 -0.04 3.68 3.84 2dlkA19 PRO 76 HD3 0.02 0.20 0.15 -0.04 3.65 3.97 2dlkA19 SER 77 H 0.16 -0.09 -0.46 -0.55 8.46 7.52 2dlkA19 SER 77 HA 0.10 0.09 0.30 -0.75 4.49 4.22 2dlkA19 SER 77 HB2 0.32 -0.10 0.05 -0.04 3.95 4.18 2dlkA19 SER 77 HB3 0.11 -0.03 -0.04 -0.04 3.93 3.93 2dlkA19 SER 78 H 0.06 0.13 -0.32 -0.55 8.46 7.79 2dlkA19 SER 78 HA 0.03 0.03 0.22 -0.75 4.49 4.01 2dlkA19 SER 78 HB2 0.03 0.04 -0.26 -0.04 3.95 3.71 2dlkA19 SER 78 HB3 0.02 0.15 0.13 -0.04 3.93 4.18 2dlkA19 GLY 79 H 0.03 0.06 -0.32 -0.55 8.43 7.65 2dlkA19 GLY 79 HA2 0.02 0.28 0.66 -0.51 4.01 4.45 2dlkA19 GLY 79 HA3 0.02 0.05 0.02 -0.51 4.01 3.60