============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 48 0.840 -4.741 -5.644 6.006 -99.200 -91.000 PHE 55 1.000 -1.375 2.591 8.532 -99.200 -91.000 TYR 56 0.840 -0.765 -2.849 9.420 -99.200 -91.000 TYR 60 0.840 6.876 -8.452 4.945 -99.200 -91.000 TYR 67 0.840 16.589 0.072 3.258 -99.200 -91.000 HIS 73 0.900 13.711 7.228 -3.545 -99.200 -91.000 TYR 76 0.840 16.994 -3.466 -5.849 -99.200 -91.000 PHE 86 1.000 2.614 -4.549 -7.763 -99.200 -91.000 PHE 91 1.000 7.759 -2.328 -3.368 -99.200 -91.000 HIS 96 0.900 3.539 5.232 -0.431 -99.200 -91.000 TYR 100 0.840 0.081 1.856 -1.767 -99.200 -91.000 TYR 104 0.840 -5.374 -1.367 -3.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z1mA20 MET 1 HA -0.00 -0.07 0.17 -0.75 4.52 3.86 1z1mA20 MET 1 HB2 -0.00 0.02 0.11 -0.04 2.15 2.23 1z1mA20 MET 1 HB3 -0.00 -0.01 0.13 -0.04 2.03 2.10 1z1mA20 MET 1 HG2 -0.00 0.01 0.04 -0.04 2.63 2.64 1z1mA20 MET 1 HG3 -0.00 0.01 0.04 -0.04 2.56 2.57 1z1mA20 MET 1 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08 1z1mA20 CYS 2 H -0.00 0.16 -0.03 -0.55 8.50 8.08 1z1mA20 CYS 2 HA -0.00 0.21 0.86 -0.75 4.58 4.90 1z1mA20 CYS 2 HB2 -0.00 -0.02 0.04 -0.04 2.97 2.95 1z1mA20 CYS 2 HB3 -0.00 -0.00 0.16 -0.04 2.97 3.08 1z1mA20 ASN 3 H -0.00 0.11 -0.22 -0.55 8.53 7.87 1z1mA20 ASN 3 HA -0.00 0.02 0.33 -0.75 4.76 4.35 1z1mA20 ASN 3 HB2 -0.00 -0.02 -0.08 -0.04 2.88 2.74 1z1mA20 ASN 3 HB3 -0.00 0.20 0.06 -0.04 2.79 3.00 1z1mA20 ASN 3 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 1z1mA20 ASN 3 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.63 1z1mA20 THR 4 H -0.00 0.17 0.08 -0.55 8.28 7.97 1z1mA20 THR 4 HA -0.00 0.18 0.78 -0.75 4.39 4.59 1z1mA20 THR 4 HB -0.00 0.10 -0.21 -0.04 4.32 4.16 1z1mA20 THR 4 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.06 1z1mA20 ASN 5 H -0.01 0.12 0.10 -0.55 8.53 8.20 1z1mA20 ASN 5 HA -0.01 -0.09 0.43 -0.75 4.76 4.34 1z1mA20 ASN 5 HB2 -0.01 -0.00 -0.03 -0.04 2.88 2.80 1z1mA20 ASN 5 HB3 -0.01 0.21 0.08 -0.04 2.79 3.03 1z1mA20 ASN 5 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.00 1z1mA20 ASN 5 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 1z1mA20 MET 6 H -0.01 -0.14 0.13 -0.55 8.47 7.91 1z1mA20 MET 6 HA -0.01 0.27 0.79 -0.75 4.52 4.82 1z1mA20 MET 6 HB2 -0.00 0.03 0.03 -0.04 2.15 2.16 1z1mA20 MET 6 HB3 -0.00 0.09 -0.26 -0.04 2.03 1.81 1z1mA20 MET 6 HG2 -0.00 -0.12 -0.10 -0.04 2.63 2.37 1z1mA20 MET 6 HG3 -0.00 0.03 -0.22 -0.04 2.56 2.32 1z1mA20 MET 6 HE3 -0.00 0.00 -0.05 -0.04 2.10 2.00 1z1mA20 SER 7 H -0.01 -0.22 0.16 -0.55 8.46 7.84 1z1mA20 SER 7 HA -0.01 0.18 0.48 -0.75 4.49 4.39 1z1mA20 SER 7 HB2 -0.01 0.02 0.19 -0.04 3.95 4.11 1z1mA20 SER 7 HB3 -0.01 0.14 -0.13 -0.04 3.93 3.89 1z1mA20 VAL 8 H -0.01 -0.01 0.03 -0.55 8.24 7.71 1z1mA20 VAL 8 HA -0.01 0.27 0.91 -0.75 4.13 4.55 1z1mA20 VAL 8 HB -0.01 -0.05 0.18 -0.04 2.12 2.20 1z1mA20 VAL 8 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.88 1z1mA20 VAL 8 HG23 -0.01 -0.05 -0.00 -0.04 0.95 0.85 1z1mA20 PRO 9 HA -0.02 0.01 0.34 -0.51 4.44 4.26 1z1mA20 PRO 9 HB2 -0.02 -0.04 -0.08 -0.04 2.28 2.10 1z1mA20 PRO 9 HB3 -0.02 0.08 -0.00 -0.04 2.02 2.04 1z1mA20 PRO 9 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 1z1mA20 PRO 9 HG3 -0.01 0.06 -0.00 -0.04 2.03 2.04 1z1mA20 PRO 9 HD2 -0.01 0.07 0.20 -0.04 3.68 3.89 1z1mA20 PRO 9 HD3 -0.01 0.46 0.10 -0.04 3.65 4.16 1z1mA20 THR 10 H -0.02 0.13 0.18 -0.55 8.28 8.02 1z1mA20 THR 10 HA -0.03 0.17 0.62 -0.75 4.39 4.40 1z1mA20 THR 10 HB -0.02 0.04 0.10 -0.04 4.32 4.39 1z1mA20 THR 10 HG23 -0.03 -0.00 0.00 -0.04 1.22 1.15 1z1mA20 ASP 11 H -0.03 0.06 -0.09 -0.55 8.40 7.79 1z1mA20 ASP 11 HA -0.05 0.12 0.56 -0.75 4.63 4.50 1z1mA20 ASP 11 HB2 -0.07 0.13 -0.16 -0.04 2.71 2.57 1z1mA20 ASP 11 HB3 -0.04 -0.04 0.01 -0.04 2.70 2.58 1z1mA20 GLY 12 H -0.03 0.24 0.07 -0.55 8.43 8.16 1z1mA20 GLY 12 HA2 -0.02 0.04 0.37 -0.51 4.01 3.89 1z1mA20 GLY 12 HA3 -0.02 0.07 0.47 -0.51 4.01 4.03 1z1mA20 ALA 13 H -0.02 0.04 0.05 -0.55 8.40 7.92 1z1mA20 ALA 13 HA -0.01 0.13 0.58 -0.75 4.34 4.29 1z1mA20 ALA 13 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.44 1z1mA20 VAL 14 H -0.01 0.05 0.11 -0.55 8.24 7.84 1z1mA20 VAL 14 HA -0.01 0.17 0.42 -0.75 4.13 3.96 1z1mA20 VAL 14 HB -0.00 0.06 0.14 -0.04 2.12 2.28 1z1mA20 VAL 14 HG13 -0.00 -0.08 0.03 -0.04 0.97 0.88 1z1mA20 VAL 14 HG23 -0.00 -0.05 0.07 -0.04 0.95 0.93 1z1mA20 THR 15 H -0.00 0.09 0.09 -0.55 8.28 7.91 1z1mA20 THR 15 HA -0.01 0.18 0.67 -0.75 4.39 4.47 1z1mA20 THR 15 HB 0.00 0.13 0.03 -0.04 4.32 4.44 1z1mA20 THR 15 HG23 0.02 -0.01 0.12 -0.04 1.22 1.30 1z1mA20 THR 16 H -0.00 -0.00 0.06 -0.55 8.28 7.78 1z1mA20 THR 16 HA 0.00 0.01 0.39 -0.75 4.39 4.04 1z1mA20 THR 16 HB 0.01 0.12 0.24 -0.04 4.32 4.65 1z1mA20 THR 16 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 1z1mA20 SER 17 H 0.01 0.38 0.45 -0.55 8.46 8.76 1z1mA20 SER 17 HA -0.00 0.07 0.64 -0.75 4.49 4.44 1z1mA20 SER 17 HB2 0.05 0.05 0.17 -0.04 3.95 4.18 1z1mA20 SER 17 HB3 0.07 -0.05 0.16 -0.04 3.93 4.07 1z1mA20 GLN 18 H -0.08 0.18 0.16 -0.55 8.47 8.19 1z1mA20 GLN 18 HA -0.18 0.12 0.50 -0.75 4.36 4.05 1z1mA20 GLN 18 HB2 -0.03 -0.29 0.25 -0.04 2.15 2.04 1z1mA20 GLN 18 HB3 -0.03 0.10 -0.09 -0.04 2.02 1.96 1z1mA20 GLN 18 HG2 -0.02 0.02 -0.18 -0.04 2.40 2.18 1z1mA20 GLN 18 HG3 -0.02 -0.02 -0.21 -0.04 2.39 2.10 1z1mA20 GLN 18 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 1z1mA20 GLN 18 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62 1z1mA20 ILE 19 H -0.03 0.21 0.17 -0.55 8.25 8.05 1z1mA20 ILE 19 HA 0.01 0.13 0.37 -0.75 4.18 3.94 1z1mA20 ILE 19 HB 0.06 0.08 -0.03 -0.04 1.89 1.96 1z1mA20 ILE 19 HG12 0.06 -0.16 -0.27 -0.04 1.49 1.07 1z1mA20 ILE 19 HG13 0.05 0.11 -0.67 -0.04 1.21 0.66 1z1mA20 ILE 19 HG23 0.03 -0.04 -0.36 -0.04 0.93 0.51 1z1mA20 ILE 19 HD13 0.16 0.02 -0.13 -0.04 0.88 0.88 1z1mA20 PRO 20 HA 0.01 0.08 0.43 -0.51 4.44 4.45 1z1mA20 PRO 20 HB2 0.02 0.04 0.25 -0.04 2.28 2.56 1z1mA20 PRO 20 HB3 0.01 0.05 0.13 -0.04 2.02 2.18 1z1mA20 PRO 20 HG2 0.03 0.07 0.12 -0.04 2.03 2.21 1z1mA20 PRO 20 HG3 0.02 0.03 0.09 -0.04 2.03 2.14 1z1mA20 PRO 20 HD2 0.05 0.17 0.14 -0.04 3.68 3.99 1z1mA20 PRO 20 HD3 0.03 0.07 0.17 -0.04 3.65 3.88 1z1mA20 ALA 21 H 0.01 0.43 0.47 -0.55 8.40 8.76 1z1mA20 ALA 21 HA 0.00 0.18 0.60 -0.75 4.34 4.37 1z1mA20 ALA 21 HB3 0.01 -0.02 -0.14 -0.04 1.41 1.22 1z1mA20 SER 22 H 0.00 0.13 0.01 -0.55 8.46 8.06 1z1mA20 SER 22 HA 0.01 0.22 0.84 -0.75 4.49 4.80 1z1mA20 SER 22 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 1z1mA20 SER 22 HB3 0.00 0.05 0.09 -0.04 3.93 4.02 1z1mA20 GLU 23 H 0.01 0.01 -0.42 -0.55 8.60 7.65 1z1mA20 GLU 23 HA 0.03 -0.12 0.33 -0.75 4.29 3.78 1z1mA20 GLU 23 HB2 0.02 -0.01 -0.08 -0.04 2.09 1.98 1z1mA20 GLU 23 HB3 0.02 0.25 0.08 -0.04 1.99 2.29 1z1mA20 GLU 23 HG2 0.04 -0.01 -0.12 -0.04 2.34 2.21 1z1mA20 GLU 23 HG3 0.04 -0.07 -0.02 -0.04 2.34 2.26 1z1mA20 GLN 24 H 0.03 -0.04 0.00 -0.55 8.47 7.92 1z1mA20 GLN 24 HA 0.03 -0.32 0.40 -0.75 4.36 3.71 1z1mA20 GLN 24 HB2 0.06 -0.06 -0.08 -0.04 2.15 2.03 1z1mA20 GLN 24 HB3 0.03 0.45 0.19 -0.04 2.02 2.65 1z1mA20 GLN 24 HG2 0.02 0.10 -0.15 -0.04 2.40 2.33 1z1mA20 GLN 24 HG3 0.04 -0.22 0.03 -0.04 2.39 2.20 1z1mA20 GLN 24 HE21 0.04 -0.09 -0.06 -0.04 6.97 6.82 1z1mA20 GLN 24 HE22 0.04 0.07 -0.05 -0.04 7.69 7.71 1z1mA20 GLU 25 H 0.01 -0.07 0.06 -0.55 8.60 8.06 1z1mA20 GLU 25 HA 0.00 0.24 0.62 -0.75 4.29 4.40 1z1mA20 GLU 25 HB2 -0.02 0.07 -0.07 -0.04 2.09 2.03 1z1mA20 GLU 25 HB3 -0.01 0.21 -0.27 -0.04 1.99 1.88 1z1mA20 GLU 25 HG2 -0.02 -0.18 -0.26 -0.04 2.34 1.84 1z1mA20 GLU 25 HG3 -0.04 -0.26 0.15 -0.04 2.34 2.15 1z1mA20 THR 26 H -0.02 -0.05 0.22 -0.55 8.28 7.87 1z1mA20 THR 26 HA -0.01 0.24 0.81 -0.75 4.39 4.68 1z1mA20 THR 26 HB -0.06 -0.09 0.19 -0.04 4.32 4.32 1z1mA20 THR 26 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.04 1z1mA20 LEU 27 H 0.01 0.23 0.16 -0.55 8.37 8.22 1z1mA20 LEU 27 HA 0.03 0.19 0.85 -0.75 4.35 4.66 1z1mA20 LEU 27 HB2 0.01 -0.03 0.15 -0.04 1.64 1.73 1z1mA20 LEU 27 HB3 0.01 0.01 0.24 -0.04 1.64 1.86 1z1mA20 LEU 27 HG 0.00 0.00 0.00 -0.04 1.64 1.61 1z1mA20 LEU 27 HD13 0.01 0.11 -0.15 -0.04 0.93 0.87 1z1mA20 LEU 27 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.73 1z1mA20 VAL 28 H 0.04 0.32 0.07 -0.55 8.24 8.12 1z1mA20 VAL 28 HA 0.05 0.07 0.39 -0.75 4.13 3.89 1z1mA20 VAL 28 HB 0.06 0.03 0.02 -0.04 2.12 2.20 1z1mA20 VAL 28 HG13 0.07 0.01 -0.11 -0.04 0.97 0.89 1z1mA20 VAL 28 HG23 0.23 0.02 -0.27 -0.04 0.95 0.89 1z1mA20 ARG 29 H 0.04 0.19 -0.04 -0.55 8.46 8.10 1z1mA20 ARG 29 HA 0.07 0.09 1.00 -0.75 4.34 4.75 1z1mA20 ARG 29 HB2 0.02 0.00 0.15 -0.04 1.90 2.03 1z1mA20 ARG 29 HB3 0.03 0.11 0.11 -0.04 1.80 2.00 1z1mA20 ARG 29 HG2 0.03 -0.09 -0.25 -0.04 1.67 1.32 1z1mA20 ARG 29 HG3 0.03 0.14 -0.20 -0.04 1.67 1.59 1z1mA20 ARG 29 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1z1mA20 ARG 29 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.14 1z1mA20 PRO 30 HA -0.06 0.03 0.23 -0.51 4.44 4.13 1z1mA20 PRO 30 HB2 -0.16 -0.10 -0.05 -0.04 2.28 1.92 1z1mA20 PRO 30 HB3 -0.20 0.11 0.06 -0.04 2.02 1.94 1z1mA20 PRO 30 HG2 -0.21 -0.05 -0.05 -0.04 2.03 1.68 1z1mA20 PRO 30 HG3 -0.09 0.05 -0.09 -0.04 2.03 1.85 1z1mA20 PRO 30 HD2 0.01 0.08 0.02 -0.04 3.68 3.75 1z1mA20 PRO 30 HD3 0.05 0.23 -0.45 -0.04 3.65 3.43 1z1mA20 LYS 31 H -0.07 0.09 0.15 -0.55 8.42 8.04 1z1mA20 LYS 31 HA -0.04 0.12 0.55 -0.75 4.32 4.19 1z1mA20 LYS 31 HB2 -0.04 -0.00 0.15 -0.04 1.87 1.93 1z1mA20 LYS 31 HB3 -0.07 -0.00 0.06 -0.04 1.79 1.74 1z1mA20 LYS 31 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.36 1z1mA20 LYS 31 HG3 -0.05 0.08 -0.12 -0.04 1.46 1.33 1z1mA20 LYS 31 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.65 1z1mA20 LYS 31 HD3 -0.03 0.03 0.11 -0.04 1.68 1.75 1z1mA20 LYS 31 HE2 -0.03 -0.01 0.05 -0.04 2.99 2.96 1z1mA20 LYS 31 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1z1mA20 PRO 32 HA -0.07 -0.09 0.27 -0.51 4.44 4.04 1z1mA20 PRO 32 HB2 -0.05 0.05 0.21 -0.04 2.28 2.45 1z1mA20 PRO 32 HB3 -0.04 -0.00 0.09 -0.04 2.02 2.02 1z1mA20 PRO 32 HG2 -0.03 0.03 0.10 -0.04 2.03 2.10 1z1mA20 PRO 32 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 1z1mA20 PRO 32 HD2 -0.04 0.08 0.19 -0.04 3.68 3.87 1z1mA20 PRO 32 HD3 -0.03 0.20 0.25 -0.04 3.65 4.03 1z1mA20 LEU 33 H -0.13 -0.18 0.23 -0.55 8.37 7.74 1z1mA20 LEU 33 HA -0.12 0.17 0.66 -0.75 4.35 4.31 1z1mA20 LEU 33 HB2 -0.17 -0.03 0.07 -0.04 1.64 1.47 1z1mA20 LEU 33 HB3 -0.18 0.16 -0.05 -0.04 1.64 1.53 1z1mA20 LEU 33 HG -0.09 -0.01 -0.55 -0.04 1.64 0.95 1z1mA20 LEU 33 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.73 1z1mA20 LEU 33 HD23 -0.08 0.05 0.11 -0.04 0.89 0.93 1z1mA20 LEU 34 H -0.22 0.16 0.19 -0.55 8.37 7.96 1z1mA20 LEU 34 HA -0.29 0.23 0.59 -0.75 4.35 4.13 1z1mA20 LEU 34 HB2 -0.36 0.01 0.07 -0.04 1.64 1.33 1z1mA20 LEU 34 HB3 -0.40 -0.05 0.01 -0.04 1.64 1.16 1z1mA20 LEU 34 HG -0.41 -0.00 0.00 -0.04 1.64 1.19 1z1mA20 LEU 34 HD13 -0.36 0.02 0.03 -0.04 0.93 0.59 1z1mA20 LEU 34 HD23 -0.33 0.03 -0.03 -0.04 0.89 0.52 1z1mA20 LEU 35 H -0.20 0.06 -0.06 -0.55 8.37 7.62 1z1mA20 LEU 35 HA -0.26 0.08 0.53 -0.75 4.35 3.93 1z1mA20 LEU 35 HB2 -0.02 0.11 -0.08 -0.04 1.64 1.60 1z1mA20 LEU 35 HB3 0.15 0.15 -0.00 -0.04 1.64 1.89 1z1mA20 LEU 35 HG -0.30 -0.13 -0.11 -0.04 1.64 1.07 1z1mA20 LEU 35 HD13 -0.09 0.01 -0.06 -0.04 0.93 0.75 1z1mA20 LEU 35 HD23 0.21 0.05 -0.17 -0.04 0.89 0.94 1z1mA20 LYS 36 H -0.13 0.07 -0.32 -0.55 8.42 7.49 1z1mA20 LYS 36 HA -0.07 0.18 0.58 -0.75 4.32 4.25 1z1mA20 LYS 36 HB2 -0.11 0.09 -0.17 -0.04 1.87 1.65 1z1mA20 LYS 36 HB3 -0.08 0.06 -0.04 -0.04 1.79 1.69 1z1mA20 LYS 36 HG2 -0.05 0.08 -0.08 -0.04 1.46 1.37 1z1mA20 LYS 36 HG3 -0.04 0.03 -0.04 -0.04 1.46 1.37 1z1mA20 LYS 36 HD2 -0.06 -0.16 -0.26 -0.04 1.69 1.17 1z1mA20 LYS 36 HD3 -0.07 -0.02 -0.25 -0.04 1.68 1.30 1z1mA20 LYS 36 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.84 1z1mA20 LYS 36 HE3 -0.04 0.07 -0.05 -0.04 2.99 2.93 1z1mA20 LEU 37 H -0.23 -0.07 -1.09 -0.55 8.37 6.44 1z1mA20 LEU 37 HA -0.51 0.26 0.77 -0.75 4.35 4.12 1z1mA20 LEU 37 HB2 -0.38 0.08 -0.14 -0.04 1.64 1.16 1z1mA20 LEU 37 HB3 -0.34 0.11 0.07 -0.04 1.64 1.44 1z1mA20 LEU 37 HG -1.42 0.03 0.15 -0.04 1.64 0.35 1z1mA20 LEU 37 HD13 -0.39 -0.01 0.04 -0.04 0.93 0.54 1z1mA20 LEU 37 HD23 -0.19 -0.00 -0.02 -0.04 0.89 0.64 1z1mA20 LEU 38 H -0.21 -0.12 -0.05 -0.55 8.37 7.44 1z1mA20 LEU 38 HA -0.12 0.20 0.88 -0.75 4.35 4.55 1z1mA20 LEU 38 HB2 -0.44 -0.04 0.07 -0.04 1.64 1.19 1z1mA20 LEU 38 HB3 -0.39 -0.06 -0.04 -0.04 1.64 1.11 1z1mA20 LEU 38 HG -0.32 0.22 -0.10 -0.04 1.64 1.39 1z1mA20 LEU 38 HD13 -0.66 -0.04 -0.13 -0.04 0.93 0.06 1z1mA20 LEU 38 HD23 -0.05 -0.01 -0.25 -0.04 0.89 0.54 1z1mA20 LYS 39 H -0.07 0.42 0.10 -0.55 8.42 8.31 1z1mA20 LYS 39 HA -0.01 -0.08 0.39 -0.75 4.32 3.87 1z1mA20 LYS 39 HB2 -0.01 0.16 0.01 -0.04 1.87 1.99 1z1mA20 LYS 39 HB3 0.01 0.10 -0.04 -0.04 1.79 1.81 1z1mA20 LYS 39 HG2 0.03 -0.24 -0.37 -0.04 1.46 0.84 1z1mA20 LYS 39 HG3 0.08 -0.11 -0.03 -0.04 1.46 1.36 1z1mA20 LYS 39 HD2 0.01 0.04 -0.14 -0.04 1.69 1.56 1z1mA20 LYS 39 HD3 0.04 0.13 -0.45 -0.04 1.68 1.36 1z1mA20 LYS 39 HE2 0.01 -0.19 -0.29 -0.04 2.99 2.47 1z1mA20 LYS 39 HE3 -0.01 0.05 -0.16 -0.04 2.99 2.83 1z1mA20 SER 40 H -0.02 -0.11 -0.84 -0.55 8.46 6.94 1z1mA20 SER 40 HA 0.07 0.17 0.45 -0.75 4.49 4.42 1z1mA20 SER 40 HB2 0.04 0.10 -0.16 -0.04 3.95 3.90 1z1mA20 SER 40 HB3 0.17 0.03 -0.20 -0.04 3.93 3.88 1z1mA20 VAL 41 H 0.15 0.03 -0.30 -0.55 8.24 7.56 1z1mA20 VAL 41 HA 0.17 0.07 0.36 -0.75 4.13 3.98 1z1mA20 VAL 41 HB 0.33 -0.20 0.17 -0.04 2.12 2.38 1z1mA20 VAL 41 HG13 0.25 0.00 0.00 -0.04 0.97 1.18 1z1mA20 VAL 41 HG23 0.20 0.14 0.22 -0.04 0.95 1.47 1z1mA20 GLY 42 H 0.19 -0.04 0.05 -0.55 8.43 8.08 1z1mA20 GLY 42 HA2 0.10 0.24 0.25 -0.51 4.01 4.09 1z1mA20 GLY 42 HA3 0.15 -0.03 0.35 -0.51 4.01 3.97 1z1mA20 ALA 43 H 0.05 0.02 0.12 -0.55 8.40 8.04 1z1mA20 ALA 43 HA 0.10 0.10 0.65 -0.75 4.34 4.43 1z1mA20 ALA 43 HB3 -0.27 -0.02 -0.01 -0.04 1.41 1.07 1z1mA20 GLN 44 H -0.04 -0.25 0.24 -0.55 8.47 7.88 1z1mA20 GLN 44 HA 0.00 0.18 0.54 -0.75 4.36 4.33 1z1mA20 GLN 44 HB2 0.01 0.19 -0.22 -0.04 2.15 2.10 1z1mA20 GLN 44 HB3 -0.00 -0.07 -0.06 -0.04 2.02 1.85 1z1mA20 GLN 44 HG2 -0.00 -0.07 0.01 -0.04 2.40 2.29 1z1mA20 GLN 44 HG3 0.00 0.06 0.09 -0.04 2.39 2.50 1z1mA20 GLN 44 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 1z1mA20 GLN 44 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 1z1mA20 LYS 45 H -0.11 -0.27 0.22 -0.55 8.42 7.71 1z1mA20 LYS 45 HA -0.07 0.08 0.49 -0.75 4.32 4.07 1z1mA20 LYS 45 HB2 -0.46 0.07 0.15 -0.04 1.87 1.59 1z1mA20 LYS 45 HB3 -0.19 -0.03 0.16 -0.04 1.79 1.70 1z1mA20 LYS 45 HG2 -0.08 0.05 0.08 -0.04 1.46 1.47 1z1mA20 LYS 45 HG3 -0.10 -0.12 0.16 -0.04 1.46 1.36 1z1mA20 LYS 45 HD2 -0.12 0.03 0.05 -0.04 1.69 1.61 1z1mA20 LYS 45 HD3 -0.05 0.02 0.04 -0.04 1.68 1.65 1z1mA20 LYS 45 HE2 -0.48 0.15 0.11 -0.04 2.99 2.73 1z1mA20 LYS 45 HE3 -0.09 -0.04 0.04 -0.04 2.99 2.86 1z1mA20 ASP 46 H -0.04 0.15 0.20 -0.55 8.40 8.16 1z1mA20 ASP 46 HA 0.05 0.15 0.68 -0.75 4.63 4.76 1z1mA20 ASP 46 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 1z1mA20 ASP 46 HB3 0.00 0.05 0.09 -0.04 2.70 2.80 1z1mA20 THR 47 H -0.11 -0.01 -0.27 -0.55 8.28 7.33 1z1mA20 THR 47 HA 0.07 0.23 0.88 -0.75 4.39 4.82 1z1mA20 THR 47 HB -0.01 0.08 -0.08 -0.04 4.32 4.27 1z1mA20 THR 47 HG23 0.00 0.00 -0.18 -0.04 1.22 1.00 1z1mA20 TYR 48 H 0.15 0.59 0.21 -0.55 8.29 8.69 1z1mA20 TYR 48 HA 0.01 0.12 0.87 -0.75 4.56 4.80 1z1mA20 TYR 48 HB2 -0.03 0.13 -0.01 -0.04 3.06 3.10 1z1mA20 TYR 48 HB3 -0.03 -0.17 0.16 -0.04 2.98 2.91 1z1mA20 TYR 48 HD2 -0.03 -0.07 -0.30 -0.04 7.15 6.71 1z1mA20 TYR 48 HE2 -0.32 0.08 -0.14 -0.04 6.85 6.43 1z1mA20 THR 49 H 0.18 0.07 0.26 -0.55 8.28 8.24 1z1mA20 THR 49 HA 0.05 0.40 1.04 -0.75 4.39 5.12 1z1mA20 THR 49 HB 0.02 -0.31 0.25 -0.04 4.32 4.24 1z1mA20 THR 49 HG23 0.03 0.07 -0.35 -0.04 1.22 0.93 1z1mA20 MET 50 H -0.02 0.19 0.32 -0.55 8.47 8.41 1z1mA20 MET 50 HA -0.09 0.21 0.41 -0.75 4.52 4.30 1z1mA20 MET 50 HB2 -0.05 -0.16 0.13 -0.04 2.15 2.03 1z1mA20 MET 50 HB3 -0.10 0.12 0.04 -0.04 2.03 2.05 1z1mA20 MET 50 HG2 -0.12 -0.05 0.20 -0.04 2.63 2.62 1z1mA20 MET 50 HG3 -0.16 0.07 0.05 -0.04 2.56 2.47 1z1mA20 MET 50 HE3 -0.38 0.02 -0.02 -0.04 2.10 1.69 1z1mA20 LYS 51 H 0.01 -0.02 -0.06 -0.55 8.42 7.79 1z1mA20 LYS 51 HA 0.04 0.21 0.61 -0.75 4.32 4.43 1z1mA20 LYS 51 HB2 0.06 -0.26 0.13 -0.04 1.87 1.76 1z1mA20 LYS 51 HB3 0.08 0.00 0.09 -0.04 1.79 1.92 1z1mA20 LYS 51 HG2 0.33 0.06 -0.19 -0.04 1.46 1.61 1z1mA20 LYS 51 HG3 0.15 0.03 0.03 -0.04 1.46 1.63 1z1mA20 LYS 51 HD2 0.08 -0.06 -0.20 -0.04 1.69 1.48 1z1mA20 LYS 51 HD3 0.13 0.03 -0.12 -0.04 1.68 1.68 1z1mA20 LYS 51 HE2 0.10 0.00 -0.05 -0.04 2.99 3.00 1z1mA20 LYS 51 HE3 0.07 0.10 -0.08 -0.04 2.99 3.03 1z1mA20 GLU 52 H -0.02 -0.07 -0.14 -0.55 8.60 7.82 1z1mA20 GLU 52 HA -0.76 0.15 0.46 -0.75 4.29 3.39 1z1mA20 GLU 52 HB2 0.07 -0.05 0.17 -0.04 2.09 2.24 1z1mA20 GLU 52 HB3 0.18 -0.03 0.20 -0.04 1.99 2.30 1z1mA20 GLU 52 HG2 0.15 0.06 0.07 -0.04 2.34 2.58 1z1mA20 GLU 52 HG3 0.52 0.04 -0.02 -0.04 2.34 2.83 1z1mA20 VAL 53 H -0.03 0.55 -0.04 -0.55 8.24 8.18 1z1mA20 VAL 53 HA -0.05 -0.01 0.33 -0.75 4.13 3.64 1z1mA20 VAL 53 HB -0.21 0.01 0.02 -0.04 2.12 1.90 1z1mA20 VAL 53 HG13 -0.12 0.05 0.03 -0.04 0.97 0.89 1z1mA20 VAL 53 HG23 -0.09 0.04 -0.02 -0.04 0.95 0.84 1z1mA20 LEU 54 H -0.07 0.11 -0.72 -0.55 8.37 7.14 1z1mA20 LEU 54 HA 0.58 0.04 0.37 -0.75 4.35 4.59 1z1mA20 LEU 54 HB2 0.18 0.07 0.19 -0.04 1.64 2.04 1z1mA20 LEU 54 HB3 0.02 0.30 0.27 -0.04 1.64 2.19 1z1mA20 LEU 54 HG 0.08 0.05 -0.25 -0.04 1.64 1.48 1z1mA20 LEU 54 HD13 -0.20 -0.01 -0.13 -0.04 0.93 0.56 1z1mA20 LEU 54 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1z1mA20 PHE 55 H -0.35 0.45 0.01 -0.55 8.34 7.90 1z1mA20 PHE 55 HA 0.12 0.10 0.48 -0.75 4.62 4.56 1z1mA20 PHE 55 HB2 -0.00 0.01 0.05 -0.04 3.15 3.17 1z1mA20 PHE 55 HB3 0.02 0.01 0.08 -0.04 3.06 3.12 1z1mA20 PHE 55 HD2 -0.11 -0.03 -0.16 -0.04 7.28 6.94 1z1mA20 PHE 55 HE2 -0.33 -0.08 -0.11 -0.04 7.38 6.82 1z1mA20 PHE 55 HZ -0.04 -0.07 -0.01 -0.04 7.32 7.16 1z1mA20 TYR 56 H -0.31 0.52 -0.18 -0.55 8.29 7.76 1z1mA20 TYR 56 HA 0.25 0.08 0.41 -0.75 4.56 4.55 1z1mA20 TYR 56 HB2 -0.22 0.36 -0.05 -0.04 3.06 3.10 1z1mA20 TYR 56 HB3 0.01 -0.03 -0.08 -0.04 2.98 2.83 1z1mA20 TYR 56 HD2 0.18 -0.07 0.03 -0.04 7.15 7.26 1z1mA20 TYR 56 HE2 0.16 -0.03 0.00 -0.04 6.85 6.94 1z1mA20 LEU 57 H 0.13 0.56 0.03 -0.55 8.37 8.54 1z1mA20 LEU 57 HA 0.12 0.04 0.60 -0.75 4.35 4.36 1z1mA20 LEU 57 HB2 0.05 0.22 0.20 -0.04 1.64 2.06 1z1mA20 LEU 57 HB3 0.23 0.03 -0.03 -0.04 1.64 1.83 1z1mA20 LEU 57 HG -0.09 0.02 -0.03 -0.04 1.64 1.50 1z1mA20 LEU 57 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.90 1z1mA20 LEU 57 HD23 -0.19 -0.01 0.01 -0.04 0.89 0.65 1z1mA20 GLY 58 H 0.28 0.44 -0.25 -0.55 8.43 8.35 1z1mA20 GLY 58 HA2 0.25 -0.06 0.38 -0.51 4.01 4.06 1z1mA20 GLY 58 HA3 0.26 0.10 0.27 -0.51 4.01 4.13 1z1mA20 GLN 59 H 0.27 0.20 -0.76 -0.55 8.47 7.64 1z1mA20 GLN 59 HA 0.16 0.00 0.54 -0.75 4.36 4.31 1z1mA20 GLN 59 HB2 0.36 0.29 0.35 -0.04 2.15 3.12 1z1mA20 GLN 59 HB3 0.23 -0.06 0.07 -0.04 2.02 2.22 1z1mA20 GLN 59 HG2 0.31 0.29 0.21 -0.04 2.40 3.16 1z1mA20 GLN 59 HG3 0.25 -0.10 0.06 -0.04 2.39 2.56 1z1mA20 GLN 59 HE21 0.20 0.23 -0.06 -0.04 6.97 7.30 1z1mA20 GLN 59 HE22 0.09 -0.06 -0.04 -0.04 7.69 7.64 1z1mA20 TYR 60 H 0.31 0.42 0.16 -0.55 8.29 8.64 1z1mA20 TYR 60 HA 0.10 0.01 0.23 -0.75 4.56 4.14 1z1mA20 TYR 60 HB2 0.07 0.06 0.26 -0.04 3.06 3.40 1z1mA20 TYR 60 HB3 0.07 -0.06 0.15 -0.04 2.98 3.10 1z1mA20 TYR 60 HD2 0.06 -0.07 -0.13 -0.04 7.15 6.97 1z1mA20 TYR 60 HE2 0.04 -0.01 0.00 -0.04 6.85 6.84 1z1mA20 ILE 61 H 0.29 0.54 -0.33 -0.55 8.25 8.21 1z1mA20 ILE 61 HA 0.26 0.02 0.35 -0.75 4.18 4.06 1z1mA20 ILE 61 HB 0.22 0.00 0.04 -0.04 1.89 2.11 1z1mA20 ILE 61 HG12 0.60 -0.09 -0.10 -0.04 1.49 1.86 1z1mA20 ILE 61 HG13 0.32 0.18 0.01 -0.04 1.21 1.68 1z1mA20 ILE 61 HG23 0.11 -0.02 -0.20 -0.04 0.93 0.78 1z1mA20 ILE 61 HD13 0.42 -0.05 -0.30 -0.04 0.88 0.90 1z1mA20 MET 62 H 0.13 0.41 -0.05 -0.55 8.47 8.42 1z1mA20 MET 62 HA 0.07 -0.07 0.46 -0.75 4.52 4.22 1z1mA20 MET 62 HB2 0.05 0.13 0.28 -0.04 2.15 2.58 1z1mA20 MET 62 HB3 -0.03 -0.06 0.06 -0.04 2.03 1.95 1z1mA20 MET 62 HG2 -0.01 -0.08 0.07 -0.04 2.63 2.57 1z1mA20 MET 62 HG3 0.09 0.09 0.18 -0.04 2.56 2.88 1z1mA20 MET 62 HE3 -0.06 -0.01 0.01 -0.04 2.10 1.99 1z1mA20 THR 63 H 0.05 0.75 0.11 -0.55 8.28 8.64 1z1mA20 THR 63 HA 0.01 -0.04 0.34 -0.75 4.39 3.95 1z1mA20 THR 63 HB -0.02 -0.01 -0.04 -0.04 4.32 4.20 1z1mA20 THR 63 HG23 0.06 0.01 0.02 -0.04 1.22 1.27 1z1mA20 LYS 64 H -0.12 0.43 -0.33 -0.55 8.42 7.84 1z1mA20 LYS 64 HA -0.09 0.05 0.35 -0.75 4.32 3.87 1z1mA20 LYS 64 HB2 -0.27 0.11 0.13 -0.04 1.87 1.80 1z1mA20 LYS 64 HB3 -0.19 0.00 0.20 -0.04 1.79 1.76 1z1mA20 LYS 64 HG2 -0.60 -0.05 0.07 -0.04 1.46 0.85 1z1mA20 LYS 64 HG3 -1.36 -0.04 0.07 -0.04 1.46 0.09 1z1mA20 LYS 64 HD2 -0.16 0.01 -0.09 -0.04 1.69 1.41 1z1mA20 LYS 64 HD3 -0.25 -0.03 -0.04 -0.04 1.68 1.32 1z1mA20 LYS 64 HE2 -0.13 -0.01 0.03 -0.04 2.99 2.83 1z1mA20 LYS 64 HE3 -0.11 0.05 0.07 -0.04 2.99 2.95 1z1mA20 ARG 65 H 0.05 0.48 -0.83 -0.55 8.46 7.61 1z1mA20 ARG 65 HA 0.30 -0.03 0.37 -0.75 4.34 4.22 1z1mA20 ARG 65 HB2 0.01 0.14 -0.03 -0.04 1.90 1.97 1z1mA20 ARG 65 HB3 0.03 -0.08 0.21 -0.04 1.80 1.92 1z1mA20 ARG 65 HG2 0.04 0.14 -0.02 -0.04 1.67 1.79 1z1mA20 ARG 65 HG3 0.04 -0.08 0.01 -0.04 1.67 1.60 1z1mA20 ARG 65 HD2 0.22 -0.08 0.05 -0.04 3.22 3.37 1z1mA20 ARG 65 HD3 0.19 0.10 0.10 -0.04 3.22 3.58 1z1mA20 LEU 66 H 0.11 0.39 -0.07 -0.55 8.37 8.25 1z1mA20 LEU 66 HA -0.01 0.17 0.74 -0.75 4.35 4.49 1z1mA20 LEU 66 HB2 0.11 -0.04 0.04 -0.04 1.64 1.71 1z1mA20 LEU 66 HB3 0.10 -0.03 0.08 -0.04 1.64 1.75 1z1mA20 LEU 66 HG 0.00 -0.03 -0.24 -0.04 1.64 1.33 1z1mA20 LEU 66 HD13 0.15 -0.07 -0.01 -0.04 0.93 0.97 1z1mA20 LEU 66 HD23 0.05 -0.04 -0.10 -0.04 0.89 0.77 1z1mA20 TYR 67 H 0.29 0.03 -0.08 -0.55 8.29 7.99 1z1mA20 TYR 67 HA -0.10 0.05 0.56 -0.75 4.56 4.31 1z1mA20 TYR 67 HB2 -0.08 0.06 0.31 -0.04 3.06 3.31 1z1mA20 TYR 67 HB3 -0.05 -0.02 0.12 -0.04 2.98 2.99 1z1mA20 TYR 67 HD2 -0.06 -0.14 -0.09 -0.04 7.15 6.82 1z1mA20 TYR 67 HE2 -0.05 0.02 -0.10 -0.04 6.85 6.68 1z1mA20 ASP 68 H 0.07 0.43 0.12 -0.55 8.40 8.47 1z1mA20 ASP 68 HA -0.34 0.07 0.28 -0.75 4.63 3.88 1z1mA20 ASP 68 HB2 -0.01 -0.05 -0.02 -0.04 2.71 2.60 1z1mA20 ASP 68 HB3 -0.06 -0.11 -0.07 -0.04 2.70 2.42 1z1mA20 GLU 69 H -0.05 -0.14 -0.11 -0.55 8.60 7.75 1z1mA20 GLU 69 HA -0.19 0.16 0.22 -0.75 4.29 3.72 1z1mA20 GLU 69 HB2 -0.27 0.42 0.20 -0.04 2.09 2.40 1z1mA20 GLU 69 HB3 -0.15 -0.15 -0.15 -0.04 1.99 1.51 1z1mA20 GLU 69 HG2 -0.06 -0.05 -0.14 -0.04 2.34 2.05 1z1mA20 GLU 69 HG3 -0.11 0.05 0.08 -0.04 2.34 2.33 1z1mA20 LYS 70 H -0.05 -0.09 0.08 -0.55 8.42 7.80 1z1mA20 LYS 70 HA 0.01 0.30 0.93 -0.75 4.32 4.81 1z1mA20 LYS 70 HB2 -0.01 0.04 0.04 -0.04 1.87 1.90 1z1mA20 LYS 70 HB3 -0.02 0.11 -0.06 -0.04 1.79 1.78 1z1mA20 LYS 70 HG2 -0.05 -0.02 0.05 -0.04 1.46 1.40 1z1mA20 LYS 70 HG3 -0.04 -0.08 0.05 -0.04 1.46 1.36 1z1mA20 LYS 70 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1z1mA20 LYS 70 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1z1mA20 LYS 70 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 1z1mA20 LYS 70 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 1z1mA20 GLN 71 H -0.08 0.09 0.12 -0.55 8.47 8.04 1z1mA20 GLN 71 HA -0.29 0.25 0.93 -0.75 4.36 4.50 1z1mA20 GLN 71 HB2 -0.19 -0.00 0.23 -0.04 2.15 2.16 1z1mA20 GLN 71 HB3 -0.92 0.00 0.13 -0.04 2.02 1.19 1z1mA20 GLN 71 HG2 0.02 0.08 0.02 -0.04 2.40 2.49 1z1mA20 GLN 71 HG3 -0.03 -0.03 0.00 -0.04 2.39 2.29 1z1mA20 GLN 71 HE21 0.37 -0.00 0.01 -0.04 6.97 7.30 1z1mA20 GLN 71 HE22 0.17 0.04 -0.01 -0.04 7.69 7.85 1z1mA20 GLN 72 H -0.12 0.46 -0.18 -0.55 8.47 8.09 1z1mA20 GLN 72 HA 0.20 -0.03 0.26 -0.75 4.36 4.03 1z1mA20 GLN 72 HB2 -0.08 0.02 0.02 -0.04 2.15 2.07 1z1mA20 GLN 72 HB3 -0.23 0.08 0.08 -0.04 2.02 1.91 1z1mA20 GLN 72 HG2 0.10 0.00 -0.17 -0.04 2.40 2.28 1z1mA20 GLN 72 HG3 -0.02 0.06 -0.11 -0.04 2.39 2.29 1z1mA20 GLN 72 HE21 -0.11 0.02 -0.00 -0.04 6.97 6.83 1z1mA20 GLN 72 HE22 -0.04 0.04 -0.01 -0.04 7.69 7.64 1z1mA20 HIS 73 H -0.43 0.01 -0.63 -0.55 8.41 6.82 1z1mA20 HIS 73 HA -0.01 0.07 0.57 -0.75 4.63 4.51 1z1mA20 HIS 73 HB2 0.00 -0.13 0.14 -0.04 3.26 3.24 1z1mA20 HIS 73 HB3 0.01 0.05 0.09 -0.04 3.20 3.31 1z1mA20 HIS 73 HD2 0.01 0.01 -0.29 -0.04 6.97 6.66 1z1mA20 HIS 73 HE1 0.02 0.06 0.02 -0.04 7.75 7.81 1z1mA20 ILE 74 H -0.14 0.42 -0.31 -0.55 8.25 7.68 1z1mA20 ILE 74 HA -0.03 0.34 0.95 -0.75 4.18 4.69 1z1mA20 ILE 74 HB 0.04 -0.05 0.06 -0.04 1.89 1.90 1z1mA20 ILE 74 HG12 -0.06 -0.03 -0.07 -0.04 1.49 1.29 1z1mA20 ILE 74 HG13 0.08 -0.00 -0.02 -0.04 1.21 1.22 1z1mA20 ILE 74 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.91 1z1mA20 ILE 74 HD13 0.18 0.04 -0.20 -0.04 0.88 0.86 1z1mA20 VAL 75 H -0.14 0.14 0.14 -0.55 8.24 7.83 1z1mA20 VAL 75 HA -0.02 0.09 0.54 -0.75 4.13 3.99 1z1mA20 VAL 75 HB -0.15 0.03 -0.16 -0.04 2.12 1.80 1z1mA20 VAL 75 HG13 -1.33 -0.08 -0.23 -0.04 0.97 -0.71 1z1mA20 VAL 75 HG23 -0.08 0.05 -0.37 -0.04 0.95 0.51 1z1mA20 TYR 76 H 0.24 0.34 0.10 -0.55 8.29 8.42 1z1mA20 TYR 76 HA 0.00 0.23 0.73 -0.75 4.56 4.77 1z1mA20 TYR 76 HB2 -0.06 0.11 0.15 -0.04 3.06 3.22 1z1mA20 TYR 76 HB3 -0.01 -0.04 0.16 -0.04 2.98 3.05 1z1mA20 TYR 76 HD2 -0.06 -0.14 -0.04 -0.04 7.15 6.87 1z1mA20 TYR 76 HE2 -0.04 -0.07 -0.05 -0.04 6.85 6.65 1z1mA20 CYS 77 H 0.11 0.34 0.02 -0.55 8.50 8.42 1z1mA20 CYS 77 HA 0.16 0.08 0.36 -0.75 4.58 4.42 1z1mA20 CYS 77 HB2 0.10 -0.30 0.18 -0.04 2.97 2.91 1z1mA20 CYS 77 HB3 0.13 0.19 0.02 -0.04 2.97 3.27 1z1mA20 SER 78 H 0.10 0.57 -0.60 -0.55 8.46 7.98 1z1mA20 SER 78 HA 0.05 -0.00 0.52 -0.75 4.49 4.31 1z1mA20 SER 78 HB2 0.02 -0.04 0.08 -0.04 3.95 3.97 1z1mA20 SER 78 HB3 0.01 0.17 0.21 -0.04 3.93 4.28 1z1mA20 ASN 79 H 0.06 0.34 0.28 -0.55 8.53 8.66 1z1mA20 ASN 79 HA 0.06 -0.06 0.37 -0.75 4.76 4.38 1z1mA20 ASN 79 HB2 0.04 -0.06 -0.07 -0.04 2.88 2.75 1z1mA20 ASN 79 HB3 0.04 0.31 0.19 -0.04 2.79 3.29 1z1mA20 ASN 79 HD21 0.07 0.10 0.16 -0.04 7.03 7.32 1z1mA20 ASN 79 HD22 0.07 -0.03 -0.01 -0.04 7.74 7.72 1z1mA20 ASP 80 H 0.09 -0.20 0.08 -0.55 8.40 7.82 1z1mA20 ASP 80 HA 0.18 0.18 0.35 -0.75 4.63 4.57 1z1mA20 ASP 80 HB2 0.29 -0.16 -0.02 -0.04 2.71 2.77 1z1mA20 ASP 80 HB3 0.30 0.39 -0.07 -0.04 2.70 3.28 1z1mA20 LEU 81 H 0.08 -0.07 0.13 -0.55 8.37 7.96 1z1mA20 LEU 81 HA 0.05 0.11 0.31 -0.75 4.35 4.07 1z1mA20 LEU 81 HB2 -0.01 0.12 -0.03 -0.04 1.64 1.67 1z1mA20 LEU 81 HB3 0.00 0.05 0.12 -0.04 1.64 1.77 1z1mA20 LEU 81 HG 0.03 -0.08 -0.10 -0.04 1.64 1.44 1z1mA20 LEU 81 HD13 -0.00 0.03 -0.04 -0.04 0.93 0.88 1z1mA20 LEU 81 HD23 0.03 0.02 0.05 -0.04 0.89 0.94 1z1mA20 LEU 82 H 0.13 0.08 -0.38 -0.55 8.37 7.66 1z1mA20 LEU 82 HA 0.11 0.07 0.10 -0.75 4.35 3.87 1z1mA20 LEU 82 HB2 0.11 0.06 -0.08 -0.04 1.64 1.69 1z1mA20 LEU 82 HB3 0.40 0.11 -0.08 -0.04 1.64 2.03 1z1mA20 LEU 82 HG 0.27 0.07 -0.12 -0.04 1.64 1.82 1z1mA20 LEU 82 HD13 0.12 0.01 -0.20 -0.04 0.93 0.82 1z1mA20 LEU 82 HD23 -0.35 0.01 -0.09 -0.04 0.89 0.43 1z1mA20 GLY 83 H -0.10 0.20 -0.00 -0.55 8.43 7.98 1z1mA20 GLY 83 HA2 -0.25 0.01 0.33 -0.51 4.01 3.59 1z1mA20 GLY 83 HA3 -0.30 0.04 0.50 -0.51 4.01 3.74 1z1mA20 ASP 84 H -0.10 0.17 -0.65 -0.55 8.40 7.26 1z1mA20 ASP 84 HA -0.06 -0.07 0.28 -0.75 4.63 4.03 1z1mA20 ASP 84 HB2 -0.13 0.29 0.29 -0.04 2.71 3.12 1z1mA20 ASP 84 HB3 -0.08 -0.06 0.20 -0.04 2.70 2.72 1z1mA20 LEU 85 H -0.14 0.56 -0.26 -0.55 8.37 7.98 1z1mA20 LEU 85 HA -0.15 0.14 0.11 -0.75 4.35 3.69 1z1mA20 LEU 85 HB2 -0.35 -0.05 -0.04 -0.04 1.64 1.17 1z1mA20 LEU 85 HB3 -0.32 -0.08 0.02 -0.04 1.64 1.22 1z1mA20 LEU 85 HG -0.74 0.01 -0.12 -0.04 1.64 0.75 1z1mA20 LEU 85 HD13 -1.14 -0.01 -0.11 -0.04 0.93 -0.37 1z1mA20 LEU 85 HD23 -0.64 -0.03 -0.15 -0.04 0.89 0.03 1z1mA20 PHE 86 H -0.05 0.30 0.18 -0.55 8.34 8.22 1z1mA20 PHE 86 HA -0.07 0.26 0.80 -0.75 4.62 4.85 1z1mA20 PHE 86 HB2 -0.12 -0.03 0.11 -0.04 3.15 3.07 1z1mA20 PHE 86 HB3 -0.06 -0.06 -0.08 -0.04 3.06 2.82 1z1mA20 PHE 86 HD2 -0.18 0.04 -0.07 -0.04 7.28 7.03 1z1mA20 PHE 86 HE2 -0.11 0.12 -0.18 -0.04 7.38 7.17 1z1mA20 PHE 86 HZ -0.05 -0.12 -0.23 -0.04 7.32 6.88 1z1mA20 GLY 87 H 0.11 0.10 -0.02 -0.55 8.43 8.07 1z1mA20 GLY 87 HA2 0.05 -0.02 0.22 -0.51 4.01 3.76 1z1mA20 GLY 87 HA3 0.05 0.23 0.74 -0.51 4.01 4.51 1z1mA20 VAL 88 H 0.15 -0.07 -0.13 -0.55 8.24 7.64 1z1mA20 VAL 88 HA 0.02 0.15 0.29 -0.75 4.13 3.84 1z1mA20 VAL 88 HB 0.09 0.12 -0.04 -0.04 2.12 2.25 1z1mA20 VAL 88 HG13 0.13 -0.00 -0.07 -0.04 0.97 0.98 1z1mA20 VAL 88 HG23 0.37 -0.04 -0.41 -0.04 0.95 0.83 1z1mA20 PRO 89 HA -0.03 0.11 0.75 -0.51 4.44 4.76 1z1mA20 PRO 89 HB2 -0.20 0.01 0.03 -0.04 2.28 2.07 1z1mA20 PRO 89 HB3 -0.06 0.06 0.14 -0.04 2.02 2.12 1z1mA20 PRO 89 HG2 -0.13 0.04 0.07 -0.04 2.03 1.98 1z1mA20 PRO 89 HG3 -0.07 0.06 0.08 -0.04 2.03 2.06 1z1mA20 PRO 89 HD2 -0.03 0.10 0.25 -0.04 3.68 3.97 1z1mA20 PRO 89 HD3 -0.03 0.22 0.17 -0.04 3.65 3.97 1z1mA20 SER 90 H -0.04 0.20 -0.03 -0.55 8.46 8.04 1z1mA20 SER 90 HA -0.07 0.43 0.35 -0.75 4.49 4.44 1z1mA20 SER 90 HB2 -0.24 -0.09 -0.15 -0.04 3.95 3.43 1z1mA20 SER 90 HB3 -1.30 0.17 -0.16 -0.04 3.93 2.60 1z1mA20 PHE 91 H -0.19 0.49 0.21 -0.55 8.34 8.30 1z1mA20 PHE 91 HA 0.02 0.20 0.81 -0.75 4.62 4.89 1z1mA20 PHE 91 HB2 0.11 -0.02 0.02 -0.04 3.15 3.23 1z1mA20 PHE 91 HB3 0.11 0.02 -0.16 -0.04 3.06 2.99 1z1mA20 PHE 91 HD2 0.10 -0.02 -0.35 -0.04 7.28 6.97 1z1mA20 PHE 91 HE2 0.09 -0.01 -0.18 -0.04 7.38 7.24 1z1mA20 PHE 91 HZ 0.11 0.01 -0.15 -0.04 7.32 7.26 1z1mA20 SER 92 H 0.23 0.19 0.08 -0.55 8.46 8.41 1z1mA20 SER 92 HA 0.06 0.45 0.97 -0.75 4.49 5.21 1z1mA20 SER 92 HB2 0.07 0.00 0.23 -0.04 3.95 4.21 1z1mA20 SER 92 HB3 0.05 -0.08 0.08 -0.04 3.93 3.94 1z1mA20 VAL 93 H -0.04 0.38 -0.01 -0.55 8.24 8.02 1z1mA20 VAL 93 HA 0.01 0.06 0.28 -0.75 4.13 3.73 1z1mA20 VAL 93 HB -0.05 0.02 -0.04 -0.04 2.12 2.01 1z1mA20 VAL 93 HG13 0.19 0.02 -0.09 -0.04 0.97 1.05 1z1mA20 VAL 93 HG23 -0.01 -0.03 0.04 -0.04 0.95 0.90 1z1mA20 LYS 94 H 0.00 0.18 0.04 -0.55 8.42 8.09 1z1mA20 LYS 94 HA 0.14 0.07 0.31 -0.75 4.32 4.08 1z1mA20 LYS 94 HB2 0.11 0.01 0.15 -0.04 1.87 2.10 1z1mA20 LYS 94 HB3 0.02 -0.01 0.06 -0.04 1.79 1.83 1z1mA20 LYS 94 HG2 0.03 0.00 -0.04 -0.04 1.46 1.41 1z1mA20 LYS 94 HG3 0.09 0.00 0.12 -0.04 1.46 1.63 1z1mA20 LYS 94 HD2 0.07 0.00 0.03 -0.04 1.69 1.74 1z1mA20 LYS 94 HD3 -0.08 -0.01 -0.01 -0.04 1.68 1.54 1z1mA20 LYS 94 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1z1mA20 LYS 94 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 1z1mA20 GLU 95 H -0.04 0.08 -0.81 -0.55 8.60 7.28 1z1mA20 GLU 95 HA 0.01 0.07 0.75 -0.75 4.29 4.36 1z1mA20 GLU 95 HB2 0.01 0.17 0.19 -0.04 2.09 2.41 1z1mA20 GLU 95 HB3 0.01 -0.14 0.26 -0.04 1.99 2.08 1z1mA20 GLU 95 HG2 -0.01 0.01 0.05 -0.04 2.34 2.36 1z1mA20 GLU 95 HG3 -0.02 0.02 0.05 -0.04 2.34 2.34 1z1mA20 HIS 96 H 0.08 0.49 -0.40 -0.55 8.41 8.04 1z1mA20 HIS 96 HA -0.33 0.06 0.32 -0.75 4.63 3.92 1z1mA20 HIS 96 HB2 -0.17 0.27 0.23 -0.04 3.26 3.56 1z1mA20 HIS 96 HB3 -0.66 -0.12 0.03 -0.04 3.20 2.41 1z1mA20 HIS 96 HD2 -0.05 0.17 0.16 -0.04 6.97 7.21 1z1mA20 HIS 96 HE1 0.06 0.03 -0.07 -0.04 7.75 7.72 1z1mA20 ARG 97 H 0.04 0.10 -0.34 -0.55 8.46 7.71 1z1mA20 ARG 97 HA 0.06 0.05 0.42 -0.75 4.34 4.12 1z1mA20 ARG 97 HB2 0.03 0.02 0.14 -0.04 1.90 2.05 1z1mA20 ARG 97 HB3 0.03 -0.07 0.12 -0.04 1.80 1.84 1z1mA20 ARG 97 HG2 0.04 0.04 -0.18 -0.04 1.67 1.53 1z1mA20 ARG 97 HG3 0.04 0.01 0.07 -0.04 1.67 1.75 1z1mA20 ARG 97 HD2 0.02 -0.01 0.03 -0.04 3.22 3.23 1z1mA20 ARG 97 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1z1mA20 LYS 98 H 0.04 0.16 -0.05 -0.55 8.42 8.02 1z1mA20 LYS 98 HA 0.07 0.13 0.56 -0.75 4.32 4.32 1z1mA20 LYS 98 HB2 0.04 0.03 0.17 -0.04 1.87 2.07 1z1mA20 LYS 98 HB3 0.03 0.03 0.01 -0.04 1.79 1.83 1z1mA20 LYS 98 HG2 0.03 0.04 0.02 -0.04 1.46 1.51 1z1mA20 LYS 98 HG3 0.03 -0.07 0.07 -0.04 1.46 1.45 1z1mA20 LYS 98 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 1z1mA20 LYS 98 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1z1mA20 LYS 98 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1z1mA20 LYS 98 HE3 0.01 -0.03 0.02 -0.04 2.99 2.96 1z1mA20 ILE 99 H 0.07 0.52 0.06 -0.55 8.25 8.35 1z1mA20 ILE 99 HA 0.19 -0.00 0.24 -0.75 4.18 3.86 1z1mA20 ILE 99 HB 0.09 0.28 0.05 -0.04 1.89 2.26 1z1mA20 ILE 99 HG12 0.25 -0.07 -0.01 -0.04 1.49 1.62 1z1mA20 ILE 99 HG13 0.48 -0.07 -0.35 -0.04 1.21 1.23 1z1mA20 ILE 99 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1z1mA20 ILE 99 HD13 -0.04 -0.00 -0.09 -0.04 0.88 0.71 1z1mA20 TYR 100 H 0.23 0.45 -0.52 -0.55 8.29 7.90 1z1mA20 TYR 100 HA 0.16 0.06 0.71 -0.75 4.56 4.75 1z1mA20 TYR 100 HB2 0.14 0.36 0.15 -0.04 3.06 3.66 1z1mA20 TYR 100 HB3 0.18 -0.07 -0.02 -0.04 2.98 3.03 1z1mA20 TYR 100 HD2 0.10 -0.03 -0.28 -0.04 7.15 6.91 1z1mA20 TYR 100 HE2 0.09 -0.05 -0.08 -0.04 6.85 6.77 1z1mA20 THR 101 H 0.22 0.35 -0.01 -0.55 8.28 8.29 1z1mA20 THR 101 HA 0.17 0.03 0.50 -0.75 4.39 4.33 1z1mA20 THR 101 HB 0.08 -0.04 0.15 -0.04 4.32 4.47 1z1mA20 THR 101 HG23 0.09 -0.00 0.15 -0.04 1.22 1.41 1z1mA20 MET 102 H 0.22 0.30 -0.53 -0.55 8.47 7.91 1z1mA20 MET 102 HA 0.11 0.14 0.72 -0.75 4.52 4.73 1z1mA20 MET 102 HB2 0.28 0.04 -0.03 -0.04 2.15 2.41 1z1mA20 MET 102 HB3 -0.14 -0.03 -0.03 -0.04 2.03 1.79 1z1mA20 MET 102 HG2 -0.01 -0.03 -0.09 -0.04 2.63 2.46 1z1mA20 MET 102 HG3 0.07 0.42 -0.09 -0.04 2.56 2.92 1z1mA20 MET 102 HE3 -0.14 -0.03 -0.07 -0.04 2.10 1.82 1z1mA20 ILE 103 H 0.36 0.18 -0.13 -0.55 8.25 8.11 1z1mA20 ILE 103 HA -0.22 0.00 0.33 -0.75 4.18 3.53 1z1mA20 ILE 103 HB -0.08 0.06 0.24 -0.04 1.89 2.06 1z1mA20 ILE 103 HG12 -0.95 -0.07 0.03 -0.04 1.49 0.46 1z1mA20 ILE 103 HG13 -0.02 0.43 0.23 -0.04 1.21 1.81 1z1mA20 ILE 103 HG23 -0.85 -0.04 -0.12 -0.04 0.93 -0.12 1z1mA20 ILE 103 HD13 -0.24 -0.06 -0.05 -0.04 0.88 0.48 1z1mA20 TYR 104 H 0.22 0.44 -0.38 -0.55 8.29 8.02 1z1mA20 TYR 104 HA -0.03 0.07 0.82 -0.75 4.56 4.66 1z1mA20 TYR 104 HB2 0.01 0.04 0.07 -0.04 3.06 3.14 1z1mA20 TYR 104 HB3 -0.01 0.00 -0.04 -0.04 2.98 2.88 1z1mA20 TYR 104 HD2 -0.05 0.22 0.01 -0.04 7.15 7.29 1z1mA20 TYR 104 HE2 -0.28 -0.05 -0.07 -0.04 6.85 6.41 1z1mA20 ARG 105 H 0.05 0.17 0.19 -0.55 8.46 8.32 1z1mA20 ARG 105 HA 0.07 0.18 0.79 -0.75 4.34 4.63 1z1mA20 ARG 105 HB2 0.02 -0.02 0.00 -0.04 1.90 1.87 1z1mA20 ARG 105 HB3 0.03 -0.13 0.11 -0.04 1.80 1.77 1z1mA20 ARG 105 HG2 0.06 0.07 -0.02 -0.04 1.67 1.74 1z1mA20 ARG 105 HG3 0.06 0.16 -0.49 -0.04 1.67 1.36 1z1mA20 ARG 105 HD2 0.04 0.03 -0.02 -0.04 3.22 3.23 1z1mA20 ARG 105 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1z1mA20 ASN 106 H 0.03 0.09 0.13 -0.55 8.53 8.24 1z1mA20 ASN 106 HA 0.02 0.01 0.33 -0.75 4.76 4.37 1z1mA20 ASN 106 HB2 0.02 0.23 -0.08 -0.04 2.88 3.00 1z1mA20 ASN 106 HB3 0.01 -0.12 0.14 -0.04 2.79 2.79 1z1mA20 ASN 106 HD21 0.01 0.03 -0.45 -0.04 7.03 6.58 1z1mA20 ASN 106 HD22 0.01 0.04 -0.08 -0.04 7.74 7.66 1z1mA20 LEU 107 H 0.02 0.13 0.08 -0.55 8.37 8.05 1z1mA20 LEU 107 HA 0.02 0.17 0.80 -0.75 4.35 4.59 1z1mA20 LEU 107 HB2 0.01 0.00 0.21 -0.04 1.64 1.83 1z1mA20 LEU 107 HB3 0.01 0.02 0.04 -0.04 1.64 1.67 1z1mA20 LEU 107 HG 0.01 -0.07 -0.09 -0.04 1.64 1.45 1z1mA20 LEU 107 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1z1mA20 LEU 107 HD23 0.01 0.04 -0.13 -0.04 0.89 0.77 1z1mA20 VAL 108 H 0.04 0.32 -0.12 -0.55 8.24 7.93 1z1mA20 VAL 108 HA 0.02 0.23 0.91 -0.75 4.13 4.53 1z1mA20 VAL 108 HB 0.05 0.01 0.12 -0.04 2.12 2.26 1z1mA20 VAL 108 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 1z1mA20 VAL 108 HG23 0.01 -0.00 -0.19 -0.04 0.95 0.73 1z1mA20 VAL 109 H 0.01 0.36 -0.05 -0.55 8.24 8.02 1z1mA20 VAL 109 HA 0.02 0.12 0.68 -0.75 4.13 4.20 1z1mA20 VAL 109 HB -0.00 -0.26 0.12 -0.04 2.12 1.94 1z1mA20 VAL 109 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.66 1z1mA20 VAL 109 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.76 1z1mA20 VAL 110 H 0.00 0.01 0.04 -0.55 8.24 7.74 1z1mA20 VAL 110 HA 0.01 0.16 0.38 -0.75 4.13 3.93 1z1mA20 VAL 110 HB 0.00 -0.04 0.14 -0.04 2.12 2.17 1z1mA20 VAL 110 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1z1mA20 VAL 110 HG23 0.00 0.04 0.15 -0.04 0.95 1.11 1z1mA20 ASN 111 H 0.00 -0.02 -0.15 -0.55 8.53 7.81 1z1mA20 ASN 111 HA 0.00 0.01 0.45 -0.75 4.76 4.46 1z1mA20 ASN 111 HB2 0.00 -0.04 0.00 -0.04 2.88 2.81 1z1mA20 ASN 111 HB3 0.00 0.14 -0.09 -0.04 2.79 2.81 1z1mA20 ASN 111 HD21 0.00 0.02 -0.03 -0.04 7.03 6.98 1z1mA20 ASN 111 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 1z1mA20 GLN 112 H 0.00 0.06 0.24 -0.55 8.47 8.22 1z1mA20 GLN 112 HA 0.00 0.20 0.75 -0.75 4.36 4.56 1z1mA20 GLN 112 HB2 0.00 0.10 0.11 -0.04 2.15 2.32 1z1mA20 GLN 112 HB3 0.00 -0.10 0.19 -0.04 2.02 2.07 1z1mA20 GLN 112 HG2 0.00 -0.02 0.01 -0.04 2.40 2.34 1z1mA20 GLN 112 HG3 0.00 -0.03 -0.19 -0.04 2.39 2.13 1z1mA20 GLN 112 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 1z1mA20 GLN 112 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1z1mA20 GLN 113 H 0.00 0.04 0.15 -0.55 8.47 8.12 1z1mA20 GLN 113 HA 0.00 0.14 0.82 -0.75 4.36 4.57 1z1mA20 GLN 113 HB2 0.00 0.00 -0.02 -0.04 2.15 2.10 1z1mA20 GLN 113 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 1z1mA20 GLN 113 HG2 0.00 -0.07 0.13 -0.04 2.40 2.42 1z1mA20 GLN 113 HG3 0.00 0.06 -0.07 -0.04 2.39 2.33 1z1mA20 GLN 113 HE21 0.00 0.04 -0.10 -0.04 6.97 6.87 1z1mA20 GLN 113 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 1z1mA20 GLU 114 H 0.00 0.03 0.09 -0.55 8.60 8.18 1z1mA20 GLU 114 HA 0.00 0.24 0.79 -0.75 4.29 4.56 1z1mA20 GLU 114 HB2 0.00 0.07 -0.24 -0.04 2.09 1.89 1z1mA20 GLU 114 HB3 0.00 -0.15 0.06 -0.04 1.99 1.86 1z1mA20 GLU 114 HG2 0.00 -0.01 -0.10 -0.04 2.34 2.19 1z1mA20 GLU 114 HG3 0.00 0.01 -0.47 -0.04 2.34 1.84 1z1mA20 SER 115 H 0.00 0.06 0.11 -0.55 8.46 8.09 1z1mA20 SER 115 HA 0.00 0.00 0.37 -0.75 4.49 4.11 1z1mA20 SER 115 HB2 0.00 -0.04 -0.04 -0.04 3.95 3.83 1z1mA20 SER 115 HB3 0.00 0.22 -0.03 -0.04 3.93 4.08 1z1mA20 SER 116 H 0.00 0.05 -0.02 -0.55 8.46 7.95 1z1mA20 SER 116 HA 0.00 0.02 0.30 -0.75 4.49 4.06 1z1mA20 SER 116 HB2 0.00 -0.03 -0.08 -0.04 3.95 3.80 1z1mA20 SER 116 HB3 0.00 0.10 0.07 -0.04 3.93 4.06 1z1mA20 ASP 117 H 0.00 0.26 0.39 -0.55 8.40 8.50 1z1mA20 ASP 117 HA 0.00 -0.07 0.44 -0.75 4.63 4.25 1z1mA20 ASP 117 HB2 0.00 0.17 -0.10 -0.04 2.71 2.74 1z1mA20 ASP 117 HB3 0.00 0.10 -0.06 -0.04 2.70 2.70 1z1mA20 SER 118 H 0.00 0.01 0.08 -0.55 8.46 8.01 1z1mA20 SER 118 HA 0.00 0.15 0.39 -0.75 4.49 4.27 1z1mA20 SER 118 HB2 0.00 0.00 0.03 -0.04 3.95 3.94 1z1mA20 SER 118 HB3 0.00 -0.05 0.10 -0.04 3.93 3.94 1z1mA20 SER 119 H 0.00 0.10 0.05 -0.55 8.46 8.06 1z1mA20 SER 119 HA 0.00 0.03 0.19 -0.75 4.49 3.96 1z1mA20 SER 119 HB2 0.00 0.22 -0.10 -0.04 3.95 4.03 1z1mA20 SER 119 HB3 0.00 0.00 0.06 -0.04 3.93 3.95