============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 16 0.840 -8.023 0.951 6.327 -99.200 -91.000 PHE 31 1.000 0.307 -2.208 -3.180 -99.200 -91.000 PHE 39 1.000 3.453 1.209 -8.129 -99.200 -91.000 HIS 40 0.900 1.330 -4.889 -16.550 -99.200 -91.000 PHE 44 1.000 12.586 -1.052 -8.843 -99.200 -91.000 HIS 51 0.900 7.895 -10.751 -0.948 -99.200 -91.000 TYR 52 0.840 3.688 -1.330 0.127 -99.200 -91.000 HIS 62 0.900 0.305 0.363 12.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsaA13 ARG 1 H -0.00 0.00 0.04 -0.55 8.46 7.94 2jsaA13 ARG 1 HA -0.02 -0.10 0.20 -0.75 4.34 3.66 2jsaA13 ARG 1 HB2 -0.04 -0.07 -0.06 -0.04 1.90 1.69 2jsaA13 ARG 1 HB3 -0.02 0.00 0.03 -0.04 1.80 1.77 2jsaA13 ARG 1 HG2 -0.01 0.00 -0.01 -0.04 1.67 1.61 2jsaA13 ARG 1 HG3 -0.00 0.09 0.09 -0.04 1.67 1.81 2jsaA13 ARG 1 HD2 0.01 0.03 -0.11 -0.04 3.22 3.11 2jsaA13 ARG 1 HD3 -0.02 -0.08 -0.51 -0.04 3.22 2.56 2jsaA13 SER 2 H -0.02 0.21 0.06 -0.55 8.46 8.15 2jsaA13 SER 2 HA -0.00 0.18 0.80 -0.75 4.49 4.72 2jsaA13 SER 2 HB2 0.00 0.00 -0.00 -0.04 3.95 3.91 2jsaA13 SER 2 HB3 0.00 0.07 -0.19 -0.04 3.93 3.77 2jsaA13 ALA 3 H -0.01 0.28 0.15 -0.55 8.40 8.28 2jsaA13 ALA 3 HA -0.00 0.17 0.38 -0.75 4.34 4.13 2jsaA13 ALA 3 HB3 -0.09 0.06 0.06 -0.04 1.41 1.41 2jsaA13 LEU 4 H -0.03 0.26 0.14 -0.55 8.37 8.19 2jsaA13 LEU 4 HA 0.05 0.08 0.41 -0.75 4.35 4.14 2jsaA13 LEU 4 HB2 0.10 0.04 0.10 -0.04 1.64 1.83 2jsaA13 LEU 4 HB3 0.07 0.04 0.13 -0.04 1.64 1.83 2jsaA13 LEU 4 HG -0.45 -0.01 -0.23 -0.04 1.64 0.91 2jsaA13 LEU 4 HD13 -0.08 0.03 -0.08 -0.04 0.93 0.76 2jsaA13 LEU 4 HD23 -0.19 0.05 -0.12 -0.04 0.89 0.59 2jsaA13 SER 5 H -0.09 -0.00 -0.65 -0.55 8.46 7.17 2jsaA13 SER 5 HA -0.21 0.06 0.27 -0.75 4.49 3.85 2jsaA13 SER 5 HB2 -0.06 -0.04 -0.02 -0.04 3.95 3.79 2jsaA13 SER 5 HB3 -0.00 0.09 -0.04 -0.04 3.93 3.94 2jsaA13 CYS 6 H 0.01 0.34 -0.24 -0.55 8.50 8.06 2jsaA13 CYS 6 HA 0.08 0.09 0.41 -0.75 4.58 4.41 2jsaA13 CYS 6 HB2 0.04 0.14 0.30 -0.04 2.97 3.42 2jsaA13 CYS 6 HB3 0.03 0.07 0.28 -0.04 2.97 3.31 2jsaA13 GLN 7 H 0.06 0.15 -0.01 -0.55 8.47 8.12 2jsaA13 GLN 7 HA 0.10 0.04 0.33 -0.75 4.36 4.08 2jsaA13 GLN 7 HB2 0.18 0.05 0.19 -0.04 2.15 2.53 2jsaA13 GLN 7 HB3 0.26 0.01 -0.05 -0.04 2.02 2.20 2jsaA13 GLN 7 HG2 0.09 0.03 0.02 -0.04 2.40 2.49 2jsaA13 GLN 7 HG3 0.08 0.00 0.06 -0.04 2.39 2.49 2jsaA13 GLN 7 HE21 0.06 -0.00 0.02 -0.04 6.97 7.00 2jsaA13 GLN 7 HE22 0.05 0.00 -0.05 -0.04 7.69 7.65 2jsaA13 MET 8 H -0.00 0.65 -0.40 -0.55 8.47 8.18 2jsaA13 MET 8 HA 0.35 -0.02 0.33 -0.75 4.52 4.42 2jsaA13 MET 8 HB2 -0.93 0.38 0.11 -0.04 2.15 1.67 2jsaA13 MET 8 HB3 -1.15 -0.07 -0.03 -0.04 2.03 0.74 2jsaA13 MET 8 HG2 -0.39 -0.07 -0.06 -0.04 2.63 2.08 2jsaA13 MET 8 HG3 -0.36 0.20 -0.12 -0.04 2.56 2.25 2jsaA13 MET 8 HE3 -0.45 -0.01 -0.09 -0.04 2.10 1.51 2jsaA13 CYS 9 H 0.18 0.68 -0.11 -0.55 8.50 8.70 2jsaA13 CYS 9 HA 0.37 -0.03 0.47 -0.75 4.58 4.64 2jsaA13 CYS 9 HB2 0.21 -0.00 0.14 -0.04 2.97 3.28 2jsaA13 CYS 9 HB3 0.17 0.32 0.24 -0.04 2.97 3.66 2jsaA13 GLU 10 H 0.17 0.52 -0.36 -0.55 8.60 8.38 2jsaA13 GLU 10 HA 0.11 0.01 0.57 -0.75 4.29 4.23 2jsaA13 GLU 10 HB2 0.10 0.08 0.15 -0.04 2.09 2.38 2jsaA13 GLU 10 HB3 0.08 -0.03 0.05 -0.04 1.99 2.05 2jsaA13 GLU 10 HG2 0.05 -0.03 0.03 -0.04 2.34 2.35 2jsaA13 GLU 10 HG3 0.07 0.03 0.02 -0.04 2.34 2.42 2jsaA13 LEU 11 H 0.31 0.43 -0.53 -0.55 8.37 8.04 2jsaA13 LEU 11 HA 0.15 0.13 0.69 -0.75 4.35 4.57 2jsaA13 LEU 11 HB2 0.14 -0.00 -0.01 -0.04 1.64 1.72 2jsaA13 LEU 11 HB3 0.54 0.18 0.20 -0.04 1.64 2.52 2jsaA13 LEU 11 HG 0.15 -0.09 -0.16 -0.04 1.64 1.50 2jsaA13 LEU 11 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 2jsaA13 LEU 11 HD23 -1.26 0.11 -0.04 -0.04 0.89 -0.34 2jsaA13 VAL 12 H 0.44 0.53 0.08 -0.55 8.24 8.74 2jsaA13 VAL 12 HA 0.28 0.06 0.40 -0.75 4.13 4.13 2jsaA13 VAL 12 HB -0.00 -0.05 0.04 -0.04 2.12 2.07 2jsaA13 VAL 12 HG13 -0.21 0.08 -0.03 -0.04 0.97 0.77 2jsaA13 VAL 12 HG23 0.08 0.06 0.11 -0.04 0.95 1.16 2jsaA13 VAL 13 H 0.17 0.54 -0.04 -0.55 8.24 8.35 2jsaA13 VAL 13 HA 0.20 -0.01 0.46 -0.75 4.13 4.03 2jsaA13 VAL 13 HB 0.05 -0.06 0.09 -0.04 2.12 2.16 2jsaA13 VAL 13 HG13 0.10 0.04 0.11 -0.04 0.97 1.18 2jsaA13 VAL 13 HG23 0.09 0.12 0.21 -0.04 0.95 1.33 2jsaA13 LYS 14 H 0.11 0.30 -0.32 -0.55 8.42 7.95 2jsaA13 LYS 14 HA 0.04 -0.02 0.27 -0.75 4.32 3.85 2jsaA13 LYS 14 HB2 0.06 0.08 0.18 -0.04 1.87 2.15 2jsaA13 LYS 14 HB3 0.08 0.08 0.11 -0.04 1.79 2.02 2jsaA13 LYS 14 HG2 0.04 0.02 -0.10 -0.04 1.46 1.38 2jsaA13 LYS 14 HG3 0.03 -0.05 0.05 -0.04 1.46 1.44 2jsaA13 LYS 14 HD2 0.01 -0.04 0.00 -0.04 1.69 1.63 2jsaA13 LYS 14 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 2jsaA13 LYS 14 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2jsaA13 LYS 14 HE3 0.03 0.03 -0.10 -0.04 2.99 2.91 2jsaA13 LYS 15 H 0.14 0.12 -1.13 -0.55 8.42 7.00 2jsaA13 LYS 15 HA 0.09 0.15 0.49 -0.75 4.32 4.29 2jsaA13 LYS 15 HB2 0.17 0.09 0.13 -0.04 1.87 2.21 2jsaA13 LYS 15 HB3 0.12 -0.08 0.05 -0.04 1.79 1.84 2jsaA13 LYS 15 HG2 0.12 0.15 -0.05 -0.04 1.46 1.64 2jsaA13 LYS 15 HG3 0.15 -0.15 -0.14 -0.04 1.46 1.28 2jsaA13 LYS 15 HD2 0.07 -0.02 0.01 -0.04 1.69 1.71 2jsaA13 LYS 15 HD3 0.06 0.08 -0.07 -0.04 1.68 1.71 2jsaA13 LYS 15 HE2 0.04 0.00 -0.07 -0.04 2.99 2.92 2jsaA13 LYS 15 HE3 0.05 -0.05 -0.18 -0.04 2.99 2.77 2jsaA13 TYR 16 H 0.22 0.46 0.10 -0.55 8.29 8.52 2jsaA13 TYR 16 HA 0.03 -0.06 0.48 -0.75 4.56 4.25 2jsaA13 TYR 16 HB2 0.02 -0.03 0.10 -0.04 3.06 3.12 2jsaA13 TYR 16 HB3 0.03 -0.06 0.34 -0.04 2.98 3.25 2jsaA13 TYR 16 HD2 0.01 -0.07 -0.03 -0.04 7.15 7.02 2jsaA13 TYR 16 HE2 0.01 0.07 0.02 -0.04 6.85 6.91 2jsaA13 GLU 17 H -0.05 0.40 0.16 -0.55 8.60 8.56 2jsaA13 GLU 17 HA -0.40 0.02 0.35 -0.75 4.29 3.51 2jsaA13 GLU 17 HB2 -0.07 0.04 -0.09 -0.04 2.09 1.93 2jsaA13 GLU 17 HB3 -0.10 0.02 -0.05 -0.04 1.99 1.82 2jsaA13 GLU 17 HG2 -0.30 -0.06 0.06 -0.04 2.34 1.99 2jsaA13 GLU 17 HG3 -0.12 -0.07 0.02 -0.04 2.34 2.13 2jsaA13 GLY 18 H 0.02 0.24 -0.81 -0.55 8.43 7.33 2jsaA13 GLY 18 HA2 0.00 0.11 0.73 -0.51 4.01 4.34 2jsaA13 GLY 18 HA3 0.02 0.07 0.30 -0.51 4.01 3.88 2jsaA13 SER 19 H 0.07 0.48 -0.41 -0.55 8.46 8.05 2jsaA13 SER 19 HA 0.07 0.20 0.80 -0.75 4.49 4.80 2jsaA13 SER 19 HB2 0.19 0.20 0.48 -0.04 3.95 4.78 2jsaA13 SER 19 HB3 0.14 -0.46 0.27 -0.04 3.93 3.84 2jsaA13 ALA 20 H 0.07 0.19 0.12 -0.55 8.40 8.23 2jsaA13 ALA 20 HA 0.03 0.05 0.32 -0.75 4.34 3.99 2jsaA13 ALA 20 HB3 0.02 0.12 0.09 -0.04 1.41 1.60 2jsaA13 ASP 21 H 0.07 -0.09 -0.48 -0.55 8.40 7.36 2jsaA13 ASP 21 HA 0.03 0.27 0.81 -0.75 4.63 4.99 2jsaA13 ASP 21 HB2 0.03 0.01 0.03 -0.04 2.71 2.74 2jsaA13 ASP 21 HB3 0.03 0.14 -0.09 -0.04 2.70 2.74 2jsaA13 LYS 22 H 0.10 -0.09 0.03 -0.55 8.42 7.90 2jsaA13 LYS 22 HA 0.15 0.01 0.30 -0.75 4.32 4.03 2jsaA13 LYS 22 HB2 0.05 0.17 0.03 -0.04 1.87 2.08 2jsaA13 LYS 22 HB3 0.09 0.01 0.10 -0.04 1.79 1.95 2jsaA13 LYS 22 HG2 0.07 -0.07 -0.47 -0.04 1.46 0.94 2jsaA13 LYS 22 HG3 0.06 0.07 -0.12 -0.04 1.46 1.43 2jsaA13 LYS 22 HD2 0.24 -0.02 0.02 -0.04 1.69 1.88 2jsaA13 LYS 22 HD3 0.09 -0.06 -0.02 -0.04 1.68 1.66 2jsaA13 LYS 22 HE2 0.05 0.03 -0.02 -0.04 2.99 3.00 2jsaA13 LYS 22 HE3 0.08 0.02 -0.03 -0.04 2.99 3.02 2jsaA13 ASP 23 H 0.02 0.12 -0.14 -0.55 8.40 7.86 2jsaA13 ASP 23 HA -0.04 0.23 0.84 -0.75 4.63 4.91 2jsaA13 ASP 23 HB2 0.01 0.08 -0.13 -0.04 2.71 2.63 2jsaA13 ASP 23 HB3 -0.01 -0.42 0.07 -0.04 2.70 2.30 2jsaA13 ALA 24 H -0.11 0.34 0.10 -0.55 8.40 8.18 2jsaA13 ALA 24 HA -0.16 0.08 0.48 -0.75 4.34 3.99 2jsaA13 ALA 24 HB3 -0.17 0.06 0.10 -0.04 1.41 1.36 2jsaA13 ASN 25 H -0.04 -0.00 -0.64 -0.55 8.53 7.30 2jsaA13 ASN 25 HA -0.02 0.20 0.57 -0.75 4.76 4.75 2jsaA13 ASN 25 HB2 -0.02 -0.00 0.06 -0.04 2.88 2.87 2jsaA13 ASN 25 HB3 -0.01 0.05 -0.03 -0.04 2.79 2.77 2jsaA13 ASN 25 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 2jsaA13 ASN 25 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.71 2jsaA13 VAL 26 H -0.00 0.10 -0.06 -0.55 8.24 7.73 2jsaA13 VAL 26 HA 0.03 0.14 0.48 -0.75 4.13 4.02 2jsaA13 VAL 26 HB 0.03 0.06 0.01 -0.04 2.12 2.18 2jsaA13 VAL 26 HG13 0.03 0.02 0.07 -0.04 0.97 1.05 2jsaA13 VAL 26 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 2jsaA13 ILE 27 H 0.00 0.05 -0.68 -0.55 8.25 7.08 2jsaA13 ILE 27 HA 0.08 0.22 0.61 -0.75 4.18 4.33 2jsaA13 ILE 27 HB -0.04 -0.12 0.18 -0.04 1.89 1.86 2jsaA13 ILE 27 HG12 0.12 0.19 -0.36 -0.04 1.49 1.40 2jsaA13 ILE 27 HG13 0.04 0.04 -0.05 -0.04 1.21 1.19 2jsaA13 ILE 27 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.88 2jsaA13 ILE 27 HD13 -0.04 -0.09 -0.26 -0.04 0.88 0.45 2jsaA13 LYS 28 H -0.01 0.35 0.03 -0.55 8.42 8.24 2jsaA13 LYS 28 HA 0.02 -0.03 0.37 -0.75 4.32 3.94 2jsaA13 LYS 28 HB2 -0.09 -0.02 0.23 -0.04 1.87 1.94 2jsaA13 LYS 28 HB3 -0.07 0.14 0.27 -0.04 1.79 2.09 2jsaA13 LYS 28 HG2 -0.01 0.05 0.10 -0.04 1.46 1.56 2jsaA13 LYS 28 HG3 0.01 -0.04 -0.39 -0.04 1.46 1.01 2jsaA13 LYS 28 HD2 -0.02 -0.04 -0.09 -0.04 1.69 1.49 2jsaA13 LYS 28 HD3 -0.06 0.10 -0.28 -0.04 1.68 1.39 2jsaA13 LYS 28 HE2 -0.07 -0.04 -0.00 -0.04 2.99 2.83 2jsaA13 LYS 28 HE3 -0.07 0.17 0.10 -0.04 2.99 3.14 2jsaA13 LYS 29 H 0.05 0.22 -0.76 -0.55 8.42 7.37 2jsaA13 LYS 29 HA 0.09 0.03 0.41 -0.75 4.32 4.11 2jsaA13 LYS 29 HB2 0.04 0.14 0.10 -0.04 1.87 2.11 2jsaA13 LYS 29 HB3 0.05 -0.02 -0.06 -0.04 1.79 1.72 2jsaA13 LYS 29 HG2 0.04 -0.04 -0.00 -0.04 1.46 1.42 2jsaA13 LYS 29 HG3 0.03 -0.06 -0.01 -0.04 1.46 1.39 2jsaA13 LYS 29 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 2jsaA13 LYS 29 HD3 0.01 0.09 -0.06 -0.04 1.68 1.68 2jsaA13 LYS 29 HE2 0.02 -0.05 -0.09 -0.04 2.99 2.83 2jsaA13 LYS 29 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 2jsaA13 ASP 30 H 0.09 0.26 -0.32 -0.55 8.40 7.87 2jsaA13 ASP 30 HA 0.07 -0.01 0.40 -0.75 4.63 4.34 2jsaA13 ASP 30 HB2 0.09 0.27 0.41 -0.04 2.71 3.43 2jsaA13 ASP 30 HB3 0.10 -0.05 0.02 -0.04 2.70 2.73 2jsaA13 PHE 31 H 0.25 0.65 -0.23 -0.55 8.34 8.47 2jsaA13 PHE 31 HA 0.09 0.04 0.22 -0.75 4.62 4.21 2jsaA13 PHE 31 HB2 0.12 -0.04 -0.13 -0.04 3.15 3.06 2jsaA13 PHE 31 HB3 0.10 0.31 0.09 -0.04 3.06 3.52 2jsaA13 PHE 31 HD2 0.16 -0.02 -0.17 -0.04 7.28 7.21 2jsaA13 PHE 31 HE2 0.05 -0.08 0.07 -0.04 7.38 7.38 2jsaA13 PHE 31 HZ -0.36 0.00 -0.05 -0.04 7.32 6.87 2jsaA13 ASP 32 H 0.41 0.48 -0.24 -0.55 8.40 8.50 2jsaA13 ASP 32 HA 0.09 -0.07 0.32 -0.75 4.63 4.22 2jsaA13 ASP 32 HB2 0.21 0.17 0.15 -0.04 2.71 3.19 2jsaA13 ASP 32 HB3 0.11 0.02 -0.06 -0.04 2.70 2.73 2jsaA13 ALA 33 H 0.07 0.38 -0.73 -0.55 8.40 7.57 2jsaA13 ALA 33 HA 0.02 0.03 0.46 -0.75 4.34 4.09 2jsaA13 ALA 33 HB3 0.03 0.05 0.19 -0.04 1.41 1.64 2jsaA13 GLU 34 H -0.02 0.49 0.13 -0.55 8.60 8.65 2jsaA13 GLU 34 HA -0.04 0.04 0.37 -0.75 4.29 3.90 2jsaA13 GLU 34 HB2 -0.03 0.05 0.11 -0.04 2.09 2.17 2jsaA13 GLU 34 HB3 -0.09 0.06 0.05 -0.04 1.99 1.97 2jsaA13 GLU 34 HG2 -0.07 0.04 0.01 -0.04 2.34 2.28 2jsaA13 GLU 34 HG3 -0.15 -0.08 -0.05 -0.04 2.34 2.02 2jsaA13 CYS 35 H -0.15 0.59 -0.57 -0.55 8.50 7.82 2jsaA13 CYS 35 HA -0.03 -0.09 0.42 -0.75 4.58 4.13 2jsaA13 CYS 35 HB2 -0.37 -0.05 -0.03 -0.04 2.97 2.48 2jsaA13 CYS 35 HB3 -0.26 0.12 0.09 -0.04 2.97 2.88 2jsaA13 LYS 36 H -0.03 0.72 -0.08 -0.55 8.42 8.48 2jsaA13 LYS 36 HA -0.08 -0.09 0.26 -0.75 4.32 3.65 2jsaA13 LYS 36 HB2 -0.01 0.20 0.25 -0.04 1.87 2.27 2jsaA13 LYS 36 HB3 -0.06 -0.08 0.10 -0.04 1.79 1.70 2jsaA13 LYS 36 HG2 -0.00 0.07 0.20 -0.04 1.46 1.69 2jsaA13 LYS 36 HG3 -0.00 -0.06 0.07 -0.04 1.46 1.42 2jsaA13 LYS 36 HD2 -0.15 -0.04 0.09 -0.04 1.69 1.55 2jsaA13 LYS 36 HD3 -0.04 -0.03 0.06 -0.04 1.68 1.64 2jsaA13 LYS 36 HE2 -0.07 0.03 0.04 -0.04 2.99 2.94 2jsaA13 LYS 36 HE3 -0.10 -0.05 0.02 -0.04 2.99 2.83 2jsaA13 LYS 37 H -0.01 0.06 -1.40 -0.55 8.42 6.52 2jsaA13 LYS 37 HA 0.17 0.15 0.83 -0.75 4.32 4.72 2jsaA13 LYS 37 HB2 -0.03 -0.01 0.16 -0.04 1.87 1.96 2jsaA13 LYS 37 HB3 0.01 -0.03 0.02 -0.04 1.79 1.74 2jsaA13 LYS 37 HG2 0.07 0.00 -0.18 -0.04 1.46 1.31 2jsaA13 LYS 37 HG3 0.02 0.30 -0.14 -0.04 1.46 1.60 2jsaA13 LYS 37 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 2jsaA13 LYS 37 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 2jsaA13 LYS 37 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2jsaA13 LYS 37 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 2jsaA13 LEU 38 H -0.10 0.97 0.32 -0.55 8.37 9.01 2jsaA13 LEU 38 HA -0.14 0.03 0.45 -0.75 4.35 3.94 2jsaA13 LEU 38 HB2 -0.26 -0.03 0.12 -0.04 1.64 1.42 2jsaA13 LEU 38 HB3 -0.30 0.25 0.19 -0.04 1.64 1.74 2jsaA13 LEU 38 HG -1.41 -0.01 -0.19 -0.04 1.64 -0.02 2jsaA13 LEU 38 HD13 -0.52 -0.02 -0.11 -0.04 0.93 0.25 2jsaA13 LEU 38 HD23 -0.73 -0.02 -0.11 -0.04 0.89 -0.01 2jsaA13 PHE 39 H -0.12 0.37 0.07 -0.55 8.34 8.11 2jsaA13 PHE 39 HA -0.02 0.03 0.56 -0.75 4.62 4.44 2jsaA13 PHE 39 HB2 -0.10 0.16 -0.04 -0.04 3.15 3.14 2jsaA13 PHE 39 HB3 -0.04 -0.32 0.12 -0.04 3.06 2.78 2jsaA13 PHE 39 HD2 -0.14 -0.02 -0.02 -0.04 7.28 7.06 2jsaA13 PHE 39 HE2 -0.12 -0.00 -0.08 -0.04 7.38 7.14 2jsaA13 PHE 39 HZ -0.05 -0.03 -0.13 -0.04 7.32 7.07 2jsaA13 HIS 40 H 0.11 0.55 -1.08 -0.55 8.41 7.44 2jsaA13 HIS 40 HA 0.02 0.02 0.68 -0.75 4.63 4.60 2jsaA13 HIS 40 HB2 -0.01 0.13 0.02 -0.04 3.26 3.37 2jsaA13 HIS 40 HB3 -0.01 -0.04 0.28 -0.04 3.20 3.38 2jsaA13 HIS 40 HD2 -0.01 -0.05 -0.15 -0.04 6.97 6.72 2jsaA13 HIS 40 HE1 -0.00 -0.07 0.04 -0.04 7.75 7.67 2jsaA13 THR 41 H 0.08 0.24 -0.15 -0.55 8.28 7.90 2jsaA13 THR 41 HA 0.05 0.05 0.34 -0.75 4.39 4.07 2jsaA13 THR 41 HB 0.03 0.18 0.40 -0.04 4.32 4.88 2jsaA13 THR 41 HG23 0.04 -0.04 -0.50 -0.04 1.22 0.68 2jsaA13 ILE 42 H 0.06 0.11 -0.06 -0.55 8.25 7.82 2jsaA13 ILE 42 HA -0.13 0.16 0.37 -0.75 4.18 3.83 2jsaA13 ILE 42 HB 0.06 -0.12 0.18 -0.04 1.89 1.97 2jsaA13 ILE 42 HG12 0.21 0.05 0.08 -0.04 1.49 1.78 2jsaA13 ILE 42 HG13 0.37 -0.00 0.03 -0.04 1.21 1.56 2jsaA13 ILE 42 HG23 -0.03 -0.05 -0.17 -0.04 0.93 0.63 2jsaA13 ILE 42 HD13 0.07 0.03 0.01 -0.04 0.88 0.95 2jsaA13 PRO 43 HA -0.29 0.20 0.52 -0.51 4.44 4.36 2jsaA13 PRO 43 HB2 -0.53 0.02 0.21 -0.04 2.28 1.95 2jsaA13 PRO 43 HB3 -0.30 0.08 0.16 -0.04 2.02 1.92 2jsaA13 PRO 43 HG2 -1.39 0.01 0.04 -0.04 2.03 0.66 2jsaA13 PRO 43 HG3 -0.36 0.07 0.09 -0.04 2.03 1.79 2jsaA13 PRO 43 HD2 -0.86 0.04 0.12 -0.04 3.68 2.94 2jsaA13 PRO 43 HD3 -0.32 0.17 0.19 -0.04 3.65 3.65 2jsaA13 PHE 44 H -0.26 -0.03 -1.24 -0.55 8.34 6.26 2jsaA13 PHE 44 HA -0.04 0.02 0.25 -0.75 4.62 4.10 2jsaA13 PHE 44 HB2 -0.05 -0.07 0.20 -0.04 3.15 3.19 2jsaA13 PHE 44 HB3 -0.03 0.25 0.42 -0.04 3.06 3.65 2jsaA13 PHE 44 HD2 -0.05 0.06 -0.24 -0.04 7.28 7.01 2jsaA13 PHE 44 HE2 -0.02 -0.00 -0.05 -0.04 7.38 7.27 2jsaA13 PHE 44 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 2jsaA13 GLY 45 H 0.00 0.26 0.04 -0.55 8.43 8.19 2jsaA13 GLY 45 HA2 -0.19 0.19 0.72 -0.51 4.01 4.22 2jsaA13 GLY 45 HA3 -0.04 0.14 0.38 -0.51 4.01 3.99 2jsaA13 THR 46 H -0.00 0.25 0.17 -0.55 8.28 8.15 2jsaA13 THR 46 HA 0.01 0.10 0.33 -0.75 4.39 4.07 2jsaA13 THR 46 HB -0.07 0.06 0.07 -0.04 4.32 4.34 2jsaA13 THR 46 HG23 -0.10 0.03 0.06 -0.04 1.22 1.17 2jsaA13 ARG 47 H 0.01 -0.02 -0.43 -0.55 8.46 7.46 2jsaA13 ARG 47 HA 0.00 0.17 0.42 -0.75 4.34 4.18 2jsaA13 ARG 47 HB2 0.03 -0.11 -0.00 -0.04 1.90 1.78 2jsaA13 ARG 47 HB3 -0.03 0.10 -0.05 -0.04 1.80 1.78 2jsaA13 ARG 47 HG2 -0.00 -0.13 -0.03 -0.04 1.67 1.47 2jsaA13 ARG 47 HG3 0.00 0.10 -0.04 -0.04 1.67 1.69 2jsaA13 ARG 47 HD2 -0.02 0.05 -0.04 -0.04 3.22 3.17 2jsaA13 ARG 47 HD3 -0.02 -0.00 -0.12 -0.04 3.22 3.04 2jsaA13 GLU 48 H 0.04 0.13 -0.29 -0.55 8.60 7.93 2jsaA13 GLU 48 HA 0.07 0.08 0.25 -0.75 4.29 3.93 2jsaA13 GLU 48 HB2 0.01 0.21 0.14 -0.04 2.09 2.40 2jsaA13 GLU 48 HB3 -0.05 0.01 -0.07 -0.04 1.99 1.84 2jsaA13 GLU 48 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 2jsaA13 GLU 48 HG3 -0.05 -0.04 -0.01 -0.04 2.34 2.19 2jsaA13 CYS 49 H 0.05 0.27 -0.89 -0.55 8.50 7.38 2jsaA13 CYS 49 HA 0.43 0.01 0.38 -0.75 4.58 4.65 2jsaA13 CYS 49 HB2 0.09 0.10 0.10 -0.04 2.97 3.22 2jsaA13 CYS 49 HB3 0.34 -0.05 -0.05 -0.04 2.97 3.17 2jsaA13 ASP 50 H 0.13 0.51 -0.07 -0.55 8.40 8.42 2jsaA13 ASP 50 HA 0.15 -0.01 0.39 -0.75 4.63 4.40 2jsaA13 ASP 50 HB2 0.08 0.04 0.19 -0.04 2.71 2.98 2jsaA13 ASP 50 HB3 0.09 0.14 0.09 -0.04 2.70 2.98 2jsaA13 HIS 51 H 0.21 0.18 -1.15 -0.55 8.41 7.12 2jsaA13 HIS 51 HA 0.02 0.14 0.73 -0.75 4.63 4.76 2jsaA13 HIS 51 HB2 0.04 -0.01 -0.06 -0.04 3.26 3.19 2jsaA13 HIS 51 HB3 0.03 0.00 0.05 -0.04 3.20 3.24 2jsaA13 HIS 51 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.90 2jsaA13 HIS 51 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 2jsaA13 TYR 52 H 0.19 0.60 -0.23 -0.55 8.29 8.29 2jsaA13 TYR 52 HA -0.11 0.34 0.88 -0.75 4.56 4.91 2jsaA13 TYR 52 HB2 0.01 0.18 0.11 -0.04 3.06 3.31 2jsaA13 TYR 52 HB3 -0.33 -0.05 0.23 -0.04 2.98 2.79 2jsaA13 TYR 52 HD2 -0.93 0.01 -0.07 -0.04 7.15 6.12 2jsaA13 TYR 52 HE2 -0.09 0.01 -0.29 -0.04 6.85 6.44 2jsaA13 VAL 53 H -0.03 0.59 0.18 -0.55 8.24 8.43 2jsaA13 VAL 53 HA -0.32 -0.03 0.38 -0.75 4.13 3.40 2jsaA13 VAL 53 HB -0.02 -0.13 0.02 -0.04 2.12 1.95 2jsaA13 VAL 53 HG13 0.14 0.03 0.10 -0.04 0.97 1.20 2jsaA13 VAL 53 HG23 0.04 0.03 -0.11 -0.04 0.95 0.87 2jsaA13 ASN 54 H -0.08 0.19 -0.67 -0.55 8.53 7.43 2jsaA13 ASN 54 HA -0.11 0.11 0.72 -0.75 4.76 4.72 2jsaA13 ASN 54 HB2 -0.08 0.14 0.01 -0.04 2.88 2.90 2jsaA13 ASN 54 HB3 -0.10 -0.01 0.18 -0.04 2.79 2.82 2jsaA13 ASN 54 HD21 -0.06 -0.01 0.03 -0.04 7.03 6.95 2jsaA13 ASN 54 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.62 2jsaA13 SER 55 H -0.25 0.63 -0.68 -0.55 8.46 7.61 2jsaA13 SER 55 HA -0.17 -0.08 0.47 -0.75 4.49 3.95 2jsaA13 SER 55 HB2 -0.13 0.10 0.27 -0.04 3.95 4.14 2jsaA13 SER 55 HB3 -0.14 -0.08 0.18 -0.04 3.93 3.85 2jsaA13 LYS 56 H -0.22 0.06 0.18 -0.55 8.42 7.89 2jsaA13 LYS 56 HA -0.24 -0.01 0.39 -0.75 4.32 3.71 2jsaA13 LYS 56 HB2 -0.93 0.28 0.58 -0.04 1.87 1.76 2jsaA13 LYS 56 HB3 -0.34 -0.09 0.24 -0.04 1.79 1.57 2jsaA13 LYS 56 HG2 -0.18 -0.23 -0.72 -0.04 1.46 0.29 2jsaA13 LYS 56 HG3 -0.15 0.14 -0.05 -0.04 1.46 1.36 2jsaA13 LYS 56 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 2jsaA13 LYS 56 HD3 -0.10 -0.07 0.03 -0.04 1.68 1.49 2jsaA13 LYS 56 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.83 2jsaA13 LYS 56 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.91 2jsaA13 VAL 57 H -0.32 0.08 -0.04 -0.55 8.24 7.42 2jsaA13 VAL 57 HA -0.27 0.13 0.80 -0.75 4.13 4.03 2jsaA13 VAL 57 HB -0.32 0.18 0.10 -0.04 2.12 2.04 2jsaA13 VAL 57 HG13 -0.15 -0.04 0.01 -0.04 0.97 0.75 2jsaA13 VAL 57 HG23 -0.30 -0.03 0.02 -0.04 0.95 0.60 2jsaA13 ASP 58 H -0.19 -0.06 0.08 -0.55 8.40 7.69 2jsaA13 ASP 58 HA -0.11 0.14 0.54 -0.75 4.63 4.45 2jsaA13 ASP 58 HB2 -0.11 -0.02 0.12 -0.04 2.71 2.66 2jsaA13 ASP 58 HB3 -0.07 0.06 -0.02 -0.04 2.70 2.62 2jsaA13 PRO 59 HA -0.41 0.19 0.47 -0.51 4.44 4.19 2jsaA13 PRO 59 HB2 -0.41 0.11 -0.04 -0.04 2.28 1.90 2jsaA13 PRO 59 HB3 -0.13 0.10 0.05 -0.04 2.02 2.00 2jsaA13 PRO 59 HG2 -0.22 0.13 0.07 -0.04 2.03 1.98 2jsaA13 PRO 59 HG3 -0.13 0.13 0.07 -0.04 2.03 2.06 2jsaA13 PRO 59 HD2 -0.23 -0.09 -0.54 -0.04 3.68 2.79 2jsaA13 PRO 59 HD3 -0.15 0.13 0.15 -0.04 3.65 3.75 2jsaA13 ILE 60 H -0.27 0.29 -0.21 -0.55 8.25 7.51 2jsaA13 ILE 60 HA -0.16 0.05 0.37 -0.75 4.18 3.68 2jsaA13 ILE 60 HB -0.14 0.07 0.23 -0.04 1.89 2.01 2jsaA13 ILE 60 HG12 -0.06 -0.10 0.07 -0.04 1.49 1.35 2jsaA13 ILE 60 HG13 -0.17 0.03 0.20 -0.04 1.21 1.22 2jsaA13 ILE 60 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.87 2jsaA13 ILE 60 HD13 -0.07 0.01 0.12 -0.04 0.88 0.90 2jsaA13 ILE 61 H -0.11 0.29 -0.55 -0.55 8.25 7.33 2jsaA13 ILE 61 HA 0.30 0.00 0.45 -0.75 4.18 4.17 2jsaA13 ILE 61 HB -0.15 0.17 0.09 -0.04 1.89 1.96 2jsaA13 ILE 61 HG12 -0.11 -0.10 0.01 -0.04 1.49 1.25 2jsaA13 ILE 61 HG13 -0.09 0.05 0.12 -0.04 1.21 1.24 2jsaA13 ILE 61 HG23 -0.85 -0.03 -0.03 -0.04 0.93 -0.01 2jsaA13 ILE 61 HD13 -0.24 -0.03 0.09 -0.04 0.88 0.66 2jsaA13 HIS 62 H -0.06 0.18 -0.64 -0.55 8.41 7.35 2jsaA13 HIS 62 HA 0.03 0.03 0.47 -0.75 4.63 4.41 2jsaA13 HIS 62 HB2 -0.01 -0.05 0.14 -0.04 3.26 3.31 2jsaA13 HIS 62 HB3 -0.02 0.18 0.27 -0.04 3.20 3.59 2jsaA13 HIS 62 HD2 0.01 0.01 -1.28 -0.04 6.97 5.67 2jsaA13 HIS 62 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.65 2jsaA13 GLU 63 H 0.10 0.36 -0.59 -0.55 8.60 7.93 2jsaA13 GLU 63 HA 0.25 0.11 0.64 -0.75 4.29 4.53 2jsaA13 GLU 63 HB2 0.03 0.15 0.23 -0.04 2.09 2.46 2jsaA13 GLU 63 HB3 0.07 0.03 0.04 -0.04 1.99 2.09 2jsaA13 GLU 63 HG2 0.07 -0.07 -0.00 -0.04 2.34 2.30 2jsaA13 GLU 63 HG3 0.14 0.00 0.03 -0.04 2.34 2.47 2jsaA13 LEU 64 H 0.14 0.30 0.09 -0.55 8.37 8.37 2jsaA13 LEU 64 HA 0.01 0.18 0.56 -0.75 4.35 4.34 2jsaA13 LEU 64 HB2 -0.13 0.01 0.05 -0.04 1.64 1.53 2jsaA13 LEU 64 HB3 -0.21 -0.02 0.07 -0.04 1.64 1.44 2jsaA13 LEU 64 HG 0.06 0.03 0.14 -0.04 1.64 1.83 2jsaA13 LEU 64 HD13 0.08 -0.04 0.04 -0.04 0.93 0.96 2jsaA13 LEU 64 HD23 -0.04 0.20 -0.12 -0.04 0.89 0.90 2jsaA13 GLU 65 H 0.22 0.33 -0.33 -0.55 8.60 8.26 2jsaA13 GLU 65 HA 0.16 0.05 0.39 -0.75 4.29 4.13 2jsaA13 GLU 65 HB2 0.16 0.12 0.19 -0.04 2.09 2.51 2jsaA13 GLU 65 HB3 0.09 0.00 -0.07 -0.04 1.99 1.97 2jsaA13 GLU 65 HG2 0.22 -0.02 0.02 -0.04 2.34 2.52 2jsaA13 GLU 65 HG3 0.18 0.00 -0.01 -0.04 2.34 2.47 2jsaA13 GLY 66 H 0.09 0.15 -0.48 -0.55 8.43 7.64 2jsaA13 GLY 66 HA2 0.02 0.06 0.50 -0.51 4.01 4.08 2jsaA13 GLY 66 HA3 0.02 0.03 0.29 -0.51 4.01 3.84 2jsaA13 GLY 67 H 0.04 0.37 0.02 -0.55 8.43 8.32 2jsaA13 GLY 67 HA2 0.01 0.07 0.17 -0.51 4.01 3.75 2jsaA13 GLY 67 HA3 0.01 0.10 0.62 -0.51 4.01 4.22 2jsaA13 THR 68 H 0.03 0.36 0.25 -0.55 8.28 8.37 2jsaA13 THR 68 HA 0.02 0.12 0.95 -0.75 4.39 4.72 2jsaA13 THR 68 HB 0.06 -0.08 -0.11 -0.04 4.32 4.15 2jsaA13 THR 68 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 2jsaA13 ALA 69 H 0.00 0.17 0.07 -0.55 8.40 8.10 2jsaA13 ALA 69 HA -0.02 0.17 0.34 -0.75 4.34 4.07 2jsaA13 ALA 69 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 2jsaA13 PRO 70 HA 0.01 0.13 0.55 -0.51 4.44 4.62 2jsaA13 PRO 70 HB2 0.02 0.07 -0.00 -0.04 2.28 2.32 2jsaA13 PRO 70 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.03 2jsaA13 PRO 70 HG2 -0.01 0.08 0.03 -0.04 2.03 2.10 2jsaA13 PRO 70 HG3 -0.04 0.10 0.03 -0.04 2.03 2.08 2jsaA13 PRO 70 HD2 -0.01 0.10 0.20 -0.04 3.68 3.92 2jsaA13 PRO 70 HD3 -0.04 0.21 0.21 -0.04 3.65 3.99 2jsaA13 LYS 71 H 0.01 0.15 -0.24 -0.55 8.42 7.78 2jsaA13 LYS 71 HA 0.02 0.22 0.67 -0.75 4.32 4.48 2jsaA13 LYS 71 HB2 0.02 0.07 0.10 -0.04 1.87 2.02 2jsaA13 LYS 71 HB3 0.01 -0.00 0.00 -0.04 1.79 1.76 2jsaA13 LYS 71 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 2jsaA13 LYS 71 HG3 0.01 -0.06 -0.24 -0.04 1.46 1.13 2jsaA13 LYS 71 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 2jsaA13 LYS 71 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 2jsaA13 LYS 71 HE2 0.01 0.01 -0.08 -0.04 2.99 2.88 2jsaA13 LYS 71 HE3 0.01 -0.04 -0.34 -0.04 2.99 2.58 2jsaA13 ASP 72 H 0.02 0.08 -0.78 -0.55 8.40 7.17 2jsaA13 ASP 72 HA 0.02 0.27 0.72 -0.75 4.63 4.89 2jsaA13 ASP 72 HB2 0.01 -0.10 -0.07 -0.04 2.71 2.52 2jsaA13 ASP 72 HB3 0.02 0.03 -0.17 -0.04 2.70 2.54 2jsaA13 VAL 73 H 0.02 0.27 -0.09 -0.55 8.24 7.90 2jsaA13 VAL 73 HA 0.03 0.04 0.36 -0.75 4.13 3.81 2jsaA13 VAL 73 HB 0.03 0.02 0.11 -0.04 2.12 2.24 2jsaA13 VAL 73 HG13 -0.01 -0.01 0.06 -0.04 0.97 0.97 2jsaA13 VAL 73 HG23 0.03 0.09 0.09 -0.04 0.95 1.12 2jsaA13 CYS 74 H 0.04 0.22 -0.34 -0.55 8.50 7.86 2jsaA13 CYS 74 HA 0.04 -0.00 0.40 -0.75 4.58 4.27 2jsaA13 CYS 74 HB2 0.05 0.07 0.06 -0.04 2.97 3.10 2jsaA13 CYS 74 HB3 0.06 0.01 -0.06 -0.04 2.97 2.94 2jsaA13 THR 75 H 0.03 0.28 0.10 -0.55 8.28 8.14 2jsaA13 THR 75 HA 0.02 0.33 0.44 -0.75 4.39 4.43 2jsaA13 THR 75 HB 0.02 0.04 -0.60 -0.04 4.32 3.74 2jsaA13 THR 75 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.08 2jsaA13 LYS 76 H 0.02 0.52 0.16 -0.55 8.42 8.57 2jsaA13 LYS 76 HA 0.02 0.15 0.59 -0.75 4.32 4.33 2jsaA13 LYS 76 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 2jsaA13 LYS 76 HB3 0.03 0.03 0.10 -0.04 1.79 1.91 2jsaA13 LYS 76 HG2 0.03 0.01 -0.01 -0.04 1.46 1.44 2jsaA13 LYS 76 HG3 0.02 0.01 0.06 -0.04 1.46 1.51 2jsaA13 LYS 76 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 2jsaA13 LYS 76 HD3 0.04 -0.01 -0.09 -0.04 1.68 1.58 2jsaA13 LYS 76 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 2jsaA13 LYS 76 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2jsaA13 LEU 77 H 0.02 0.26 0.07 -0.55 8.37 8.17 2jsaA13 LEU 77 HA 0.02 0.15 0.48 -0.75 4.35 4.24 2jsaA13 LEU 77 HB2 0.01 0.17 0.18 -0.04 1.64 1.96 2jsaA13 LEU 77 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 2jsaA13 LEU 77 HG -0.06 -0.08 -0.01 -0.04 1.64 1.44 2jsaA13 LEU 77 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 2jsaA13 LEU 77 HD23 0.04 0.02 0.07 -0.04 0.89 0.97 2jsaA13 ASN 78 H 0.02 0.20 -1.00 -0.55 8.53 7.20 2jsaA13 ASN 78 HA 0.01 0.16 0.23 -0.75 4.76 4.41 2jsaA13 ASN 78 HB2 0.01 0.04 -0.48 -0.04 2.88 2.41 2jsaA13 ASN 78 HB3 0.01 0.00 0.21 -0.04 2.79 2.97 2jsaA13 ASN 78 HD21 0.01 0.11 -0.01 -0.04 7.03 7.10 2jsaA13 ASN 78 HD22 0.01 -0.05 0.02 -0.04 7.74 7.67 2jsaA13 GLU 79 H 0.02 -0.07 -0.44 -0.55 8.60 7.56 2jsaA13 GLU 79 HA 0.03 0.27 0.70 -0.75 4.29 4.53 2jsaA13 GLU 79 HB2 0.08 -0.00 0.01 -0.04 2.09 2.14 2jsaA13 GLU 79 HB3 0.03 0.09 -0.09 -0.04 1.99 1.97 2jsaA13 GLU 79 HG2 0.03 -0.14 -0.03 -0.04 2.34 2.16 2jsaA13 GLU 79 HG3 0.07 -0.01 -0.16 -0.04 2.34 2.20 2jsaA13 CYS 80 H 0.02 0.11 -0.22 -0.55 8.50 7.87 2jsaA13 CYS 80 HA 0.03 0.08 0.64 -0.75 4.58 4.58 2jsaA13 CYS 80 HB2 0.04 -0.15 -0.33 -0.04 2.97 2.49 2jsaA13 CYS 80 HB3 0.03 0.30 -0.42 -0.04 2.97 2.84 2jsaA13 PRO 81 HA 0.01 0.18 0.28 -0.51 4.44 4.40 2jsaA13 PRO 81 HB2 0.01 0.05 0.04 -0.04 2.28 2.34 2jsaA13 PRO 81 HB3 0.01 0.05 -0.00 -0.04 2.02 2.03 2jsaA13 PRO 81 HG2 0.02 0.05 0.03 -0.04 2.03 2.08 2jsaA13 PRO 81 HG3 0.01 0.01 -0.00 -0.04 2.03 2.01 2jsaA13 PRO 81 HD2 0.02 0.10 0.12 -0.04 3.68 3.88 2jsaA13 PRO 81 HD3 0.02 0.10 0.11 -0.04 3.65 3.84