============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 3 1.040 9.233 2.601 10.154 -99.200 -91.000 TRP6 3 1.020 7.558 1.549 11.437 -99.200 -91.000 TYR 4 0.840 5.914 4.928 13.793 -99.200 -91.000 TYR 5 0.840 6.497 11.589 12.638 -99.200 -91.000 HIS 11 0.900 11.913 10.772 1.497 -99.200 -91.000 PHE 26 1.000 1.474 -2.790 -1.054 -99.200 -91.000 PHE 38 1.000 -6.634 7.419 2.517 -99.200 -91.000 HIS 50 0.900 1.797 0.358 -10.870 -99.200 -91.000 PHE 51 1.000 -2.470 -2.911 -6.812 -99.200 -91.000 TYR 60 0.840 -12.652 4.810 3.784 -99.200 -91.000 PHE 67 1.000 -12.386 -3.994 -1.436 -99.200 -91.000 HIS 68 0.900 -16.155 -2.855 5.493 -99.200 -91.000 HIS 76 0.900 -5.209 -5.789 11.834 -99.200 -91.000 TYR 77 0.840 -1.894 -8.526 6.433 -99.200 -91.000 PHE 83 1.000 -4.321 -11.763 -6.922 -99.200 -91.000 HIS 87 0.900 6.382 -21.317 -6.741 -99.200 -91.000 TYR 92 0.840 -0.843 -10.689 3.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z3kA6 ARG 1 HA -0.61 -0.01 0.25 -0.75 4.34 3.22 1z3kA6 ARG 1 HB2 0.05 0.01 0.02 -0.04 1.90 1.94 1z3kA6 ARG 1 HB3 -0.06 -0.00 0.01 -0.04 1.80 1.70 1z3kA6 ARG 1 HG2 -0.04 0.01 0.04 -0.04 1.67 1.64 1z3kA6 ARG 1 HG3 -0.14 0.00 0.08 -0.04 1.67 1.57 1z3kA6 ARG 1 HD2 0.10 -0.00 0.05 -0.04 3.22 3.32 1z3kA6 ARG 1 HD3 0.11 -0.00 0.05 -0.04 3.22 3.34 1z3kA6 GLU 2 H -0.18 0.17 0.02 -0.55 8.60 8.07 1z3kA6 GLU 2 HA 0.02 0.02 0.31 -0.75 4.29 3.89 1z3kA6 GLU 2 HB2 0.29 0.19 0.35 -0.04 2.09 2.87 1z3kA6 GLU 2 HB3 0.11 -0.06 0.12 -0.04 1.99 2.12 1z3kA6 GLU 2 HG2 0.05 -0.18 -0.62 -0.04 2.34 1.55 1z3kA6 GLU 2 HG3 0.14 0.10 -0.18 -0.04 2.34 2.36 1z3kA6 TRP 3 H -0.48 0.11 -0.64 -0.55 7.97 6.40 1z3kA6 TRP 3 HA 0.05 0.19 0.97 -0.75 4.62 5.07 1z3kA6 TRP 3 HB2 0.11 -0.09 0.04 -0.04 3.23 3.25 1z3kA6 TRP 3 HB3 0.07 0.06 0.03 -0.04 3.23 3.34 1z3kA6 TRP 3 HD1 0.06 0.08 -0.07 -0.04 7.22 7.25 1z3kA6 TRP 3 HE1 0.11 0.08 0.09 -0.04 10.20 10.45 1z3kA6 TRP 3 HE3 0.17 -0.05 0.03 -0.04 7.59 7.69 1z3kA6 TRP 3 HZ2 0.12 0.03 0.05 -0.04 7.44 7.60 1z3kA6 TRP 3 HZ3 -0.08 -0.00 0.05 -0.04 7.13 7.06 1z3kA6 TRP 3 HH2 -0.14 -0.01 0.04 -0.04 7.19 7.04 1z3kA6 TYR 4 H -0.86 0.17 0.08 -0.55 8.29 7.14 1z3kA6 TYR 4 HA 0.01 0.03 0.71 -0.75 4.56 4.56 1z3kA6 TYR 4 HB2 -0.16 0.00 0.10 -0.04 3.06 2.96 1z3kA6 TYR 4 HB3 -0.24 0.03 0.14 -0.04 2.98 2.87 1z3kA6 TYR 4 HD2 -2.10 -0.03 0.02 -0.04 7.15 5.00 1z3kA6 TYR 4 HE2 -0.56 0.09 0.05 -0.04 6.85 6.39 1z3kA6 TYR 5 H 0.08 0.01 0.23 -0.55 8.29 8.06 1z3kA6 TYR 5 HA -0.16 0.10 0.36 -0.75 4.56 4.11 1z3kA6 TYR 5 HB2 -0.34 0.05 -0.56 -0.04 3.06 2.16 1z3kA6 TYR 5 HB3 -0.12 0.02 0.04 -0.04 2.98 2.88 1z3kA6 TYR 5 HD2 -0.20 -0.05 0.05 -0.04 7.15 6.90 1z3kA6 TYR 5 HE2 -0.12 -0.01 0.03 -0.04 6.85 6.71 1z3kA6 GLY 6 H 0.10 0.05 0.21 -0.55 8.43 8.24 1z3kA6 GLY 6 HA2 0.10 -0.00 0.42 -0.51 4.01 4.01 1z3kA6 GLY 6 HA3 0.10 0.17 0.51 -0.51 4.01 4.27 1z3kA6 ASN 7 H 0.10 0.03 -0.58 -0.55 8.53 7.53 1z3kA6 ASN 7 HA 0.08 0.01 0.68 -0.75 4.76 4.78 1z3kA6 ASN 7 HB2 0.03 0.04 -0.03 -0.04 2.88 2.88 1z3kA6 ASN 7 HB3 0.06 -0.02 -0.01 -0.04 2.79 2.78 1z3kA6 ASN 7 HD21 0.05 -0.11 0.19 -0.04 7.03 7.11 1z3kA6 ASN 7 HD22 0.02 -0.03 0.05 -0.04 7.74 7.75 1z3kA6 VAL 8 H 0.10 0.06 0.03 -0.55 8.24 7.87 1z3kA6 VAL 8 HA 0.10 0.32 0.92 -0.75 4.13 4.73 1z3kA6 VAL 8 HB 0.14 -0.28 0.01 -0.04 2.12 1.95 1z3kA6 VAL 8 HG13 0.18 0.01 0.02 -0.04 0.97 1.14 1z3kA6 VAL 8 HG23 0.16 0.10 -0.22 -0.04 0.95 0.95 1z3kA6 THR 9 H 0.11 0.13 -0.03 -0.55 8.28 7.94 1z3kA6 THR 9 HA 0.08 -0.04 0.30 -0.75 4.39 3.98 1z3kA6 THR 9 HB 0.10 0.06 -0.02 -0.04 4.32 4.42 1z3kA6 THR 9 HG23 0.10 -0.04 0.02 -0.04 1.22 1.26 1z3kA6 ARG 10 H 0.07 0.18 0.05 -0.55 8.46 8.20 1z3kA6 ARG 10 HA 0.06 0.08 0.38 -0.75 4.34 4.10 1z3kA6 ARG 10 HB2 0.05 0.02 0.01 -0.04 1.90 1.94 1z3kA6 ARG 10 HB3 0.07 0.01 -0.54 -0.04 1.80 1.30 1z3kA6 ARG 10 HG2 0.11 0.03 0.12 -0.04 1.67 1.89 1z3kA6 ARG 10 HG3 0.07 0.00 -0.27 -0.04 1.67 1.44 1z3kA6 ARG 10 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1z3kA6 ARG 10 HD3 0.05 -0.00 -0.03 -0.04 3.22 3.20 1z3kA6 HIS 11 H 0.14 0.90 -0.17 -0.55 8.41 8.73 1z3kA6 HIS 11 HA 0.02 0.19 0.84 -0.75 4.63 4.93 1z3kA6 HIS 11 HB2 0.01 0.00 0.03 -0.04 3.26 3.27 1z3kA6 HIS 11 HB3 0.03 0.10 0.13 -0.04 3.20 3.41 1z3kA6 HIS 11 HD2 0.01 0.04 -0.04 -0.04 6.97 6.94 1z3kA6 HIS 11 HE1 0.02 0.00 -0.03 -0.04 7.75 7.70 1z3kA6 GLN 12 H -0.00 0.82 0.22 -0.55 8.47 8.96 1z3kA6 GLN 12 HA -0.24 0.13 0.48 -0.75 4.36 3.98 1z3kA6 GLN 12 HB2 0.03 0.00 -0.08 -0.04 2.15 2.05 1z3kA6 GLN 12 HB3 0.00 -0.06 -0.07 -0.04 2.02 1.86 1z3kA6 GLN 12 HG2 0.02 0.27 0.16 -0.04 2.40 2.81 1z3kA6 GLN 12 HG3 -0.29 -0.06 0.00 -0.04 2.39 1.99 1z3kA6 GLN 12 HE21 0.08 0.24 0.18 -0.04 6.97 7.42 1z3kA6 GLN 12 HE22 0.09 -0.02 -0.18 -0.04 7.69 7.54 1z3kA6 ALA 13 H 0.04 0.05 -0.33 -0.55 8.40 7.62 1z3kA6 ALA 13 HA 0.05 0.13 0.19 -0.75 4.34 3.96 1z3kA6 ALA 13 HB3 0.06 -0.04 0.00 -0.04 1.41 1.40 1z3kA6 GLU 14 H 0.03 0.16 -0.69 -0.55 8.60 7.55 1z3kA6 GLU 14 HA 0.02 0.12 0.47 -0.75 4.29 4.15 1z3kA6 GLU 14 HB2 0.03 0.05 -0.05 -0.04 2.09 2.09 1z3kA6 GLU 14 HB3 0.03 0.03 0.00 -0.04 1.99 2.01 1z3kA6 GLU 14 HG2 0.06 -0.04 -0.13 -0.04 2.34 2.19 1z3kA6 GLU 14 HG3 0.07 0.18 0.08 -0.04 2.34 2.63 1z3kA6 CYS 15 H -0.01 0.40 -0.08 -0.55 8.50 8.26 1z3kA6 CYS 15 HA 0.00 0.03 0.31 -0.75 4.58 4.17 1z3kA6 CYS 15 HB2 -0.10 0.15 0.17 -0.04 2.97 3.16 1z3kA6 CYS 15 HB3 -0.10 0.00 0.01 -0.04 2.97 2.85 1z3kA6 ALA 16 H -0.00 -0.02 -1.31 -0.55 8.40 6.52 1z3kA6 ALA 16 HA -0.00 0.17 0.92 -0.75 4.34 4.68 1z3kA6 ALA 16 HB3 0.02 -0.05 -0.06 -0.04 1.41 1.28 1z3kA6 LEU 17 H 0.01 0.47 0.09 -0.55 8.37 8.39 1z3kA6 LEU 17 HA -0.01 0.19 0.95 -0.75 4.35 4.73 1z3kA6 LEU 17 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.63 1z3kA6 LEU 17 HB3 -0.02 -0.08 0.13 -0.04 1.64 1.63 1z3kA6 LEU 17 HG 0.02 0.42 0.10 -0.04 1.64 2.13 1z3kA6 LEU 17 HD13 -0.01 -0.01 -0.22 -0.04 0.93 0.64 1z3kA6 LEU 17 HD23 0.01 0.07 -0.43 -0.04 0.89 0.50 1z3kA6 ASN 18 H 0.00 0.62 0.10 -0.55 8.53 8.71 1z3kA6 ASN 18 HA 0.01 -0.05 0.37 -0.75 4.76 4.34 1z3kA6 ASN 18 HB2 0.01 -0.03 -0.07 -0.04 2.88 2.75 1z3kA6 ASN 18 HB3 0.01 -0.02 -0.06 -0.04 2.79 2.67 1z3kA6 ASN 18 HD21 0.00 0.05 -0.22 -0.04 7.03 6.82 1z3kA6 ASN 18 HD22 0.00 0.44 0.01 -0.04 7.74 8.16 1z3kA6 GLU 19 H -0.00 0.06 -0.57 -0.55 8.60 7.54 1z3kA6 GLU 19 HA -0.00 0.03 0.26 -0.75 4.29 3.83 1z3kA6 GLU 19 HB2 -0.01 -0.05 -0.13 -0.04 2.09 1.86 1z3kA6 GLU 19 HB3 -0.01 0.08 -0.24 -0.04 1.99 1.78 1z3kA6 GLU 19 HG2 -0.00 -0.03 -0.07 -0.04 2.34 2.20 1z3kA6 GLU 19 HG3 -0.00 -0.00 -0.06 -0.04 2.34 2.23 1z3kA6 ARG 20 H -0.01 0.57 -0.40 -0.55 8.46 8.06 1z3kA6 ARG 20 HA -0.01 -0.03 0.30 -0.75 4.34 3.85 1z3kA6 ARG 20 HB2 -0.01 0.06 -0.23 -0.04 1.90 1.68 1z3kA6 ARG 20 HB3 -0.01 0.15 0.49 -0.04 1.80 2.40 1z3kA6 ARG 20 HG2 -0.01 -0.00 0.03 -0.04 1.67 1.65 1z3kA6 ARG 20 HG3 -0.01 -0.06 -0.03 -0.04 1.67 1.53 1z3kA6 ARG 20 HD2 -0.00 -0.07 -0.01 -0.04 3.22 3.10 1z3kA6 ARG 20 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.18 1z3kA6 GLY 21 H -0.02 0.05 0.09 -0.55 8.43 8.00 1z3kA6 GLY 21 HA2 -0.04 -0.05 0.43 -0.51 4.01 3.84 1z3kA6 GLY 21 HA3 -0.03 0.20 0.84 -0.51 4.01 4.51 1z3kA6 VAL 22 H -0.03 0.11 0.19 -0.55 8.24 7.97 1z3kA6 VAL 22 HA -0.02 0.14 0.91 -0.75 4.13 4.41 1z3kA6 VAL 22 HB -0.01 0.02 -0.02 -0.04 2.12 2.07 1z3kA6 VAL 22 HG13 -0.01 0.01 -0.26 -0.04 0.97 0.67 1z3kA6 VAL 22 HG23 -0.02 -0.00 0.10 -0.04 0.95 0.99 1z3kA6 GLU 23 H -0.02 0.12 0.10 -0.55 8.60 8.25 1z3kA6 GLU 23 HA -0.02 0.04 0.30 -0.75 4.29 3.86 1z3kA6 GLU 23 HB2 -0.01 -0.07 0.15 -0.04 2.09 2.12 1z3kA6 GLU 23 HB3 -0.01 0.00 -0.01 -0.04 1.99 1.92 1z3kA6 GLU 23 HG2 -0.02 -0.02 -0.53 -0.04 2.34 1.74 1z3kA6 GLU 23 HG3 -0.02 -0.00 -0.21 -0.04 2.34 2.07 1z3kA6 GLY 24 H -0.01 0.14 0.09 -0.55 8.43 8.11 1z3kA6 GLY 24 HA2 -0.04 0.16 0.85 -0.51 4.01 4.48 1z3kA6 GLY 24 HA3 -0.00 0.02 0.39 -0.51 4.01 3.91 1z3kA6 ASP 25 H -0.04 0.26 0.06 -0.55 8.40 8.13 1z3kA6 ASP 25 HA 0.04 0.19 1.04 -0.75 4.63 5.14 1z3kA6 ASP 25 HB2 -0.01 0.05 -0.04 -0.04 2.71 2.66 1z3kA6 ASP 25 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.65 1z3kA6 PHE 26 H 0.17 0.23 0.17 -0.55 8.34 8.36 1z3kA6 PHE 26 HA 0.06 0.55 1.03 -0.75 4.62 5.51 1z3kA6 PHE 26 HB2 0.08 0.18 0.04 -0.04 3.15 3.41 1z3kA6 PHE 26 HB3 0.09 -0.09 -0.21 -0.04 3.06 2.81 1z3kA6 PHE 26 HD2 0.11 -0.05 -0.51 -0.04 7.28 6.78 1z3kA6 PHE 26 HE2 0.16 -0.02 -0.57 -0.04 7.38 6.90 1z3kA6 PHE 26 HZ 0.37 0.04 -0.26 -0.04 7.32 7.43 1z3kA6 LEU 27 H 0.64 0.31 0.17 -0.55 8.37 8.94 1z3kA6 LEU 27 HA 0.16 0.16 0.56 -0.75 4.35 4.48 1z3kA6 LEU 27 HB2 0.15 -0.12 -0.11 -0.04 1.64 1.52 1z3kA6 LEU 27 HB3 0.16 0.12 -0.23 -0.04 1.64 1.64 1z3kA6 LEU 27 HG 0.20 -0.08 0.14 -0.04 1.64 1.86 1z3kA6 LEU 27 HD13 0.10 -0.04 -0.27 -0.04 0.93 0.68 1z3kA6 LEU 27 HD23 0.13 0.12 -0.39 -0.04 0.89 0.71 1z3kA6 ILE 28 H 0.10 0.27 0.15 -0.55 8.25 8.22 1z3kA6 ILE 28 HA 0.12 0.59 1.27 -0.75 4.18 5.41 1z3kA6 ILE 28 HB -0.03 -0.02 -0.14 -0.04 1.89 1.66 1z3kA6 ILE 28 HG12 0.13 0.00 -0.21 -0.04 1.49 1.37 1z3kA6 ILE 28 HG13 0.14 0.11 -0.20 -0.04 1.21 1.22 1z3kA6 ILE 28 HG23 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1z3kA6 ILE 28 HD13 -0.03 -0.02 -0.17 -0.04 0.88 0.61 1z3kA6 ARG 29 H 0.15 0.45 0.39 -0.55 8.46 8.89 1z3kA6 ARG 29 HA 0.14 0.19 0.86 -0.75 4.34 4.77 1z3kA6 ARG 29 HB2 0.10 0.29 0.09 -0.04 1.90 2.33 1z3kA6 ARG 29 HB3 0.11 -0.19 0.01 -0.04 1.80 1.69 1z3kA6 ARG 29 HG2 0.11 -0.10 0.02 -0.04 1.67 1.67 1z3kA6 ARG 29 HG3 0.10 0.07 -0.01 -0.04 1.67 1.79 1z3kA6 ARG 29 HD2 0.09 -0.17 -0.23 -0.04 3.22 2.87 1z3kA6 ARG 29 HD3 0.09 -0.22 -0.48 -0.04 3.22 2.56 1z3kA6 ASP 30 H 0.12 0.19 0.19 -0.55 8.40 8.36 1z3kA6 ASP 30 HA -0.01 0.33 0.97 -0.75 4.63 5.18 1z3kA6 ASP 30 HB2 0.06 0.03 0.13 -0.04 2.71 2.89 1z3kA6 ASP 30 HB3 -0.06 0.14 0.16 -0.04 2.70 2.89 1z3kA6 SER 31 H -0.16 0.51 0.31 -0.55 8.46 8.58 1z3kA6 SER 31 HA -0.01 0.08 0.76 -0.75 4.49 4.56 1z3kA6 SER 31 HB2 -0.05 0.01 -0.00 -0.04 3.95 3.87 1z3kA6 SER 31 HB3 -0.08 0.03 0.11 -0.04 3.93 3.95 1z3kA6 GLU 32 H -0.01 0.10 0.18 -0.55 8.60 8.32 1z3kA6 GLU 32 HA -0.01 0.18 0.47 -0.75 4.29 4.17 1z3kA6 GLU 32 HB2 -0.01 0.04 0.02 -0.04 2.09 2.11 1z3kA6 GLU 32 HB3 -0.01 0.04 0.09 -0.04 1.99 2.08 1z3kA6 GLU 32 HG2 -0.00 -0.01 0.12 -0.04 2.34 2.40 1z3kA6 GLU 32 HG3 -0.01 -0.10 0.06 -0.04 2.34 2.25 1z3kA6 SER 33 H -0.02 -0.04 -0.04 -0.55 8.46 7.81 1z3kA6 SER 33 HA -0.01 0.10 0.40 -0.75 4.49 4.23 1z3kA6 SER 33 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 1z3kA6 SER 33 HB3 -0.02 -0.04 0.03 -0.04 3.93 3.86 1z3kA6 SER 34 H -0.04 -0.04 -0.21 -0.55 8.46 7.62 1z3kA6 SER 34 HA -0.03 0.26 0.83 -0.75 4.49 4.79 1z3kA6 SER 34 HB2 -0.06 -0.08 0.02 -0.04 3.95 3.80 1z3kA6 SER 34 HB3 -0.07 -0.08 -0.15 -0.04 3.93 3.59 1z3kA6 PRO 35 HA -0.04 0.19 0.47 -0.51 4.44 4.55 1z3kA6 PRO 35 HB2 0.01 0.01 0.01 -0.04 2.28 2.26 1z3kA6 PRO 35 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 1z3kA6 PRO 35 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.04 1z3kA6 PRO 35 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 1z3kA6 PRO 35 HD2 -0.03 0.03 0.22 -0.04 3.68 3.86 1z3kA6 PRO 35 HD3 -0.02 0.27 0.21 -0.04 3.65 4.08 1z3kA6 SER 36 H -0.07 0.11 -0.22 -0.55 8.46 7.73 1z3kA6 SER 36 HA -0.14 0.24 0.88 -0.75 4.49 4.72 1z3kA6 SER 36 HB2 0.02 0.00 0.10 -0.04 3.95 4.03 1z3kA6 SER 36 HB3 0.09 -0.08 0.26 -0.04 3.93 4.15 1z3kA6 ASP 37 H -0.60 0.36 -0.20 -0.55 8.40 7.42 1z3kA6 ASP 37 HA -0.25 0.19 1.00 -0.75 4.63 4.83 1z3kA6 ASP 37 HB2 -0.13 -0.07 -0.17 -0.04 2.71 2.29 1z3kA6 ASP 37 HB3 -0.16 -0.08 0.07 -0.04 2.70 2.49 1z3kA6 PHE 38 H 0.08 0.88 0.44 -0.55 8.34 9.18 1z3kA6 PHE 38 HA 0.05 0.37 1.00 -0.75 4.62 5.30 1z3kA6 PHE 38 HB2 0.05 -0.07 -0.03 -0.04 3.15 3.06 1z3kA6 PHE 38 HB3 0.04 -0.03 -0.06 -0.04 3.06 2.97 1z3kA6 PHE 38 HD2 0.06 0.10 -0.19 -0.04 7.28 7.21 1z3kA6 PHE 38 HE2 0.11 0.02 -0.18 -0.04 7.38 7.30 1z3kA6 PHE 38 HZ 0.09 0.05 -0.11 -0.04 7.32 7.31 1z3kA6 SER 39 H 0.19 0.46 0.39 -0.55 8.46 8.95 1z3kA6 SER 39 HA 0.17 0.10 1.16 -0.75 4.49 5.17 1z3kA6 SER 39 HB2 0.10 -0.01 0.07 -0.04 3.95 4.07 1z3kA6 SER 39 HB3 0.12 0.02 -0.01 -0.04 3.93 4.01 1z3kA6 VAL 40 H 0.21 0.57 0.38 -0.55 8.24 8.86 1z3kA6 VAL 40 HA 0.20 0.47 1.22 -0.75 4.13 5.28 1z3kA6 VAL 40 HB -0.14 -0.01 -0.11 -0.04 2.12 1.81 1z3kA6 VAL 40 HG13 0.03 -0.04 -0.34 -0.04 0.97 0.58 1z3kA6 VAL 40 HG23 0.40 0.03 -0.13 -0.04 0.95 1.21 1z3kA6 SER 41 H 0.40 0.39 0.32 -0.55 8.46 9.02 1z3kA6 SER 41 HA 0.15 0.20 1.04 -0.75 4.49 5.12 1z3kA6 SER 41 HB2 0.12 -0.12 -0.05 -0.04 3.95 3.87 1z3kA6 SER 41 HB3 0.10 -0.02 0.05 -0.04 3.93 4.02 1z3kA6 LEU 42 H -0.25 0.36 0.17 -0.55 8.37 8.10 1z3kA6 LEU 42 HA -0.53 0.50 1.07 -0.75 4.35 4.64 1z3kA6 LEU 42 HB2 -3.88 -0.12 -0.19 -0.04 1.64 -2.59 1z3kA6 LEU 42 HB3 -0.76 0.03 0.01 -0.04 1.64 0.87 1z3kA6 LEU 42 HG -0.36 0.14 0.10 -0.04 1.64 1.48 1z3kA6 LEU 42 HD13 -0.26 0.05 -0.29 -0.04 0.93 0.39 1z3kA6 LEU 42 HD23 -0.08 0.01 -0.19 -0.04 0.89 0.58 1z3kA6 LYS 43 H -0.23 0.19 0.24 -0.55 8.42 8.07 1z3kA6 LYS 43 HA -0.11 0.16 0.94 -0.75 4.32 4.55 1z3kA6 LYS 43 HB2 -0.08 0.14 0.25 -0.04 1.87 2.14 1z3kA6 LYS 43 HB3 -0.06 -0.13 0.21 -0.04 1.79 1.77 1z3kA6 LYS 43 HG2 -0.07 0.04 0.03 -0.04 1.46 1.42 1z3kA6 LYS 43 HG3 -0.04 0.19 0.24 -0.04 1.46 1.80 1z3kA6 LYS 43 HD2 -0.03 -0.12 0.20 -0.04 1.69 1.69 1z3kA6 LYS 43 HD3 -0.05 0.08 0.25 -0.04 1.68 1.92 1z3kA6 LYS 43 HE2 -0.09 -0.10 -0.68 -0.04 2.99 2.08 1z3kA6 LYS 43 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.83 1z3kA6 ALA 44 H -0.06 0.23 0.27 -0.55 8.40 8.29 1z3kA6 ALA 44 HA -0.05 0.11 0.33 -0.75 4.34 3.97 1z3kA6 ALA 44 HB3 -0.07 -0.01 -0.23 -0.04 1.41 1.07 1z3kA6 SER 45 H -0.03 0.18 0.08 -0.55 8.46 8.15 1z3kA6 SER 45 HA -0.02 0.10 0.46 -0.75 4.49 4.28 1z3kA6 SER 45 HB2 -0.01 0.00 0.18 -0.04 3.95 4.08 1z3kA6 SER 45 HB3 -0.02 0.00 0.24 -0.04 3.93 4.11 1z3kA6 GLY 46 H -0.03 0.48 0.48 -0.55 8.43 8.82 1z3kA6 GLY 46 HA2 -0.02 0.13 0.43 -0.51 4.01 4.04 1z3kA6 GLY 46 HA3 -0.02 0.04 0.47 -0.51 4.01 3.99 1z3kA6 LYS 47 H -0.04 -0.08 -1.21 -0.55 8.42 6.54 1z3kA6 LYS 47 HA -0.04 0.23 0.77 -0.75 4.32 4.52 1z3kA6 LYS 47 HB2 -0.05 -0.00 -0.20 -0.04 1.87 1.58 1z3kA6 LYS 47 HB3 -0.07 -0.03 -0.22 -0.04 1.79 1.43 1z3kA6 LYS 47 HG2 -0.04 0.08 -0.14 -0.04 1.46 1.31 1z3kA6 LYS 47 HG3 -0.06 -0.02 -0.08 -0.04 1.46 1.26 1z3kA6 LYS 47 HD2 -0.07 -0.00 -0.04 -0.04 1.69 1.53 1z3kA6 LYS 47 HD3 -0.05 -0.09 0.10 -0.04 1.68 1.60 1z3kA6 LYS 47 HE2 -0.03 0.07 0.02 -0.04 2.99 3.01 1z3kA6 LYS 47 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.88 1z3kA6 ASN 48 H -0.08 0.19 -0.01 -0.55 8.53 8.09 1z3kA6 ASN 48 HA -0.11 0.21 0.82 -0.75 4.76 4.93 1z3kA6 ASN 48 HB2 -0.01 0.01 -0.01 -0.04 2.88 2.83 1z3kA6 ASN 48 HB3 -0.03 0.03 -0.15 -0.04 2.79 2.59 1z3kA6 ASN 48 HD21 -0.01 0.08 -0.22 -0.04 7.03 6.84 1z3kA6 ASN 48 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1z3kA6 LYS 49 H -0.20 0.27 -0.12 -0.55 8.42 7.82 1z3kA6 LYS 49 HA -0.50 0.09 0.67 -0.75 4.32 3.83 1z3kA6 LYS 49 HB2 -0.10 0.01 0.07 -0.04 1.87 1.81 1z3kA6 LYS 49 HB3 -0.01 0.04 -0.06 -0.04 1.79 1.72 1z3kA6 LYS 49 HG2 0.12 0.05 -0.06 -0.04 1.46 1.53 1z3kA6 LYS 49 HG3 -0.08 0.00 -0.11 -0.04 1.46 1.23 1z3kA6 LYS 49 HD2 -0.12 -0.14 -0.31 -0.04 1.69 1.08 1z3kA6 LYS 49 HD3 -0.05 0.10 -0.12 -0.04 1.68 1.56 1z3kA6 LYS 49 HE2 -0.07 -0.05 -0.17 -0.04 2.99 2.66 1z3kA6 LYS 49 HE3 -0.06 0.03 -0.10 -0.04 2.99 2.82 1z3kA6 HIS 50 H -1.19 0.25 0.24 -0.55 8.41 7.17 1z3kA6 HIS 50 HA -0.25 0.19 1.02 -0.75 4.63 4.84 1z3kA6 HIS 50 HB2 -0.10 -0.04 0.01 -0.04 3.26 3.11 1z3kA6 HIS 50 HB3 -0.12 -0.01 0.02 -0.04 3.20 3.05 1z3kA6 HIS 50 HD2 -0.10 -0.04 -0.00 -0.04 6.97 6.78 1z3kA6 HIS 50 HE1 -0.06 0.01 0.07 -0.04 7.75 7.71 1z3kA6 PHE 51 H 0.14 0.52 0.30 -0.55 8.34 8.75 1z3kA6 PHE 51 HA 0.17 0.12 0.80 -0.75 4.62 4.96 1z3kA6 PHE 51 HB2 0.18 -0.04 -0.04 -0.04 3.15 3.20 1z3kA6 PHE 51 HB3 0.14 -0.06 -0.05 -0.04 3.06 3.04 1z3kA6 PHE 51 HD2 0.22 -0.05 -0.08 -0.04 7.28 7.33 1z3kA6 PHE 51 HE2 0.11 0.02 -0.12 -0.04 7.38 7.35 1z3kA6 PHE 51 HZ 0.05 0.01 -0.09 -0.04 7.32 7.25 1z3kA6 LYS 52 H 0.25 0.20 0.23 -0.55 8.42 8.55 1z3kA6 LYS 52 HA 0.17 0.07 0.94 -0.75 4.32 4.75 1z3kA6 LYS 52 HB2 0.12 0.01 0.15 -0.04 1.87 2.11 1z3kA6 LYS 52 HB3 0.12 0.02 0.10 -0.04 1.79 2.00 1z3kA6 LYS 52 HG2 0.10 0.07 -0.05 -0.04 1.46 1.54 1z3kA6 LYS 52 HG3 0.09 -0.04 0.05 -0.04 1.46 1.53 1z3kA6 LYS 52 HD2 0.06 0.01 0.01 -0.04 1.69 1.74 1z3kA6 LYS 52 HD3 0.06 0.01 -0.03 -0.04 1.68 1.67 1z3kA6 LYS 52 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1z3kA6 LYS 52 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.94 1z3kA6 VAL 53 H 0.20 0.54 0.51 -0.55 8.24 8.93 1z3kA6 VAL 53 HA 0.18 0.42 1.20 -0.75 4.13 5.18 1z3kA6 VAL 53 HB 0.31 -0.08 0.09 -0.04 2.12 2.40 1z3kA6 VAL 53 HG13 0.15 0.05 -0.12 -0.04 0.97 1.00 1z3kA6 VAL 53 HG23 0.13 -0.03 -0.14 -0.04 0.95 0.87 1z3kA6 GLN 54 H 0.16 0.44 0.27 -0.55 8.47 8.80 1z3kA6 GLN 54 HA 0.17 0.14 1.05 -0.75 4.36 4.98 1z3kA6 GLN 54 HB2 0.09 -0.04 -0.11 -0.04 2.15 2.05 1z3kA6 GLN 54 HB3 0.08 -0.00 -0.02 -0.04 2.02 2.03 1z3kA6 GLN 54 HG2 0.05 0.10 0.20 -0.04 2.40 2.70 1z3kA6 GLN 54 HG3 0.03 -0.05 0.02 -0.04 2.39 2.35 1z3kA6 GLN 54 HE21 0.03 0.17 -0.01 -0.04 6.97 7.12 1z3kA6 GLN 54 HE22 0.02 -0.08 -0.05 -0.04 7.69 7.53 1z3kA6 LEU 55 H 0.17 0.43 0.23 -0.55 8.37 8.65 1z3kA6 LEU 55 HA 0.10 0.09 0.74 -0.75 4.35 4.53 1z3kA6 LEU 55 HB2 0.24 -0.02 -0.07 -0.04 1.64 1.75 1z3kA6 LEU 55 HB3 0.23 0.10 0.17 -0.04 1.64 2.10 1z3kA6 LEU 55 HG 0.01 0.02 -0.10 -0.04 1.64 1.53 1z3kA6 LEU 55 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1z3kA6 LEU 55 HD23 -0.17 -0.02 -0.49 -0.04 0.89 0.18 1z3kA6 VAL 56 H -0.02 0.97 0.45 -0.55 8.24 9.09 1z3kA6 VAL 56 HA -0.01 0.12 0.93 -0.75 4.13 4.42 1z3kA6 VAL 56 HB -0.00 0.05 0.03 -0.04 2.12 2.16 1z3kA6 VAL 56 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.71 1z3kA6 VAL 56 HG23 -0.00 -0.00 -0.01 -0.04 0.95 0.89 1z3kA6 ASP 57 H -0.02 0.17 0.13 -0.55 8.40 8.13 1z3kA6 ASP 57 HA -0.03 0.03 0.30 -0.75 4.63 4.18 1z3kA6 ASP 57 HB2 -0.02 0.03 0.15 -0.04 2.71 2.83 1z3kA6 ASP 57 HB3 -0.02 -0.01 0.08 -0.04 2.70 2.71 1z3kA6 ASN 58 H -0.07 0.02 -0.42 -0.55 8.53 7.52 1z3kA6 ASN 58 HA -0.12 -0.04 0.18 -0.75 4.76 4.02 1z3kA6 ASN 58 HB2 -0.04 -0.09 -0.21 -0.04 2.88 2.50 1z3kA6 ASN 58 HB3 -0.05 0.26 0.29 -0.04 2.79 3.25 1z3kA6 ASN 58 HD21 -0.06 -0.04 0.01 -0.04 7.03 6.91 1z3kA6 ASN 58 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.68 1z3kA6 VAL 59 H -0.15 0.38 -0.22 -0.55 8.24 7.70 1z3kA6 VAL 59 HA -0.25 0.07 0.70 -0.75 4.13 3.89 1z3kA6 VAL 59 HB -0.04 -0.02 -0.13 -0.04 2.12 1.89 1z3kA6 VAL 59 HG13 -0.04 0.04 -0.28 -0.04 0.97 0.66 1z3kA6 VAL 59 HG23 -0.06 -0.02 -0.10 -0.04 0.95 0.73 1z3kA6 TYR 60 H -0.18 0.28 0.21 -0.55 8.29 8.05 1z3kA6 TYR 60 HA 0.09 -0.04 0.60 -0.75 4.56 4.45 1z3kA6 TYR 60 HB2 0.04 0.30 0.13 -0.04 3.06 3.49 1z3kA6 TYR 60 HB3 0.04 -0.08 -0.05 -0.04 2.98 2.85 1z3kA6 TYR 60 HD2 0.13 0.01 -0.15 -0.04 7.15 7.09 1z3kA6 TYR 60 HE2 0.11 0.05 -0.14 -0.04 6.85 6.82 1z3kA6 CYS 61 H 0.16 0.64 0.37 -0.55 8.50 9.11 1z3kA6 CYS 61 HA -0.02 0.23 1.25 -0.75 4.58 5.29 1z3kA6 CYS 61 HB2 -0.03 0.04 -0.06 -0.04 2.97 2.88 1z3kA6 CYS 61 HB3 0.00 -0.02 0.07 -0.04 2.97 2.98 1z3kA6 ILE 62 H 0.03 0.71 0.30 -0.55 8.25 8.74 1z3kA6 ILE 62 HA 0.14 0.22 0.80 -0.75 4.18 4.59 1z3kA6 ILE 62 HB 0.14 0.05 0.08 -0.04 1.89 2.12 1z3kA6 ILE 62 HG12 0.13 0.17 -0.30 -0.04 1.49 1.45 1z3kA6 ILE 62 HG13 0.17 0.06 -0.36 -0.04 1.21 1.03 1z3kA6 ILE 62 HG23 0.07 -0.02 -0.21 -0.04 0.93 0.73 1z3kA6 ILE 62 HD13 0.02 -0.04 -0.15 -0.04 0.88 0.67 1z3kA6 GLY 63 H 0.17 0.45 0.12 -0.55 8.43 8.63 1z3kA6 GLY 63 HA2 0.27 -0.03 0.50 -0.51 4.01 4.24 1z3kA6 GLY 63 HA3 0.10 0.12 0.58 -0.51 4.01 4.30 1z3kA6 GLN 64 H 0.03 0.41 0.27 -0.55 8.47 8.62 1z3kA6 GLN 64 HA 0.03 0.13 0.55 -0.75 4.36 4.31 1z3kA6 GLN 64 HB2 0.02 -0.01 0.21 -0.04 2.15 2.33 1z3kA6 GLN 64 HB3 0.06 0.08 -0.01 -0.04 2.02 2.10 1z3kA6 GLN 64 HG2 0.05 -0.08 -0.06 -0.04 2.40 2.28 1z3kA6 GLN 64 HG3 0.03 0.02 -0.05 -0.04 2.39 2.36 1z3kA6 GLN 64 HE21 0.04 -0.00 0.02 -0.04 6.97 6.99 1z3kA6 GLN 64 HE22 0.05 -0.01 -0.00 -0.04 7.69 7.69 1z3kA6 ARG 65 H -0.04 0.22 0.04 -0.55 8.46 8.12 1z3kA6 ARG 65 HA -0.19 0.18 0.79 -0.75 4.34 4.36 1z3kA6 ARG 65 HB2 -0.02 -0.03 -0.15 -0.04 1.90 1.66 1z3kA6 ARG 65 HB3 -0.32 0.03 -0.05 -0.04 1.80 1.41 1z3kA6 ARG 65 HG2 0.10 0.00 -0.02 -0.04 1.67 1.72 1z3kA6 ARG 65 HG3 -0.54 -0.01 0.11 -0.04 1.67 1.19 1z3kA6 ARG 65 HD2 -0.09 0.15 0.23 -0.04 3.22 3.47 1z3kA6 ARG 65 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 1z3kA6 ARG 66 H -0.49 0.20 0.16 -0.55 8.46 7.78 1z3kA6 ARG 66 HA -0.27 0.21 1.07 -0.75 4.34 4.59 1z3kA6 ARG 66 HB2 -0.18 -0.04 0.05 -0.04 1.90 1.69 1z3kA6 ARG 66 HB3 -0.13 0.05 -0.14 -0.04 1.80 1.54 1z3kA6 ARG 66 HG2 -0.07 0.02 -0.13 -0.04 1.67 1.45 1z3kA6 ARG 66 HG3 -0.07 0.06 -0.21 -0.04 1.67 1.42 1z3kA6 ARG 66 HD2 -0.05 0.02 -0.21 -0.04 3.22 2.94 1z3kA6 ARG 66 HD3 -0.12 -0.05 -0.86 -0.04 3.22 2.15 1z3kA6 PHE 67 H -0.03 1.15 0.42 -0.55 8.34 9.33 1z3kA6 PHE 67 HA -0.05 0.16 0.88 -0.75 4.62 4.86 1z3kA6 PHE 67 HB2 -0.04 0.10 0.08 -0.04 3.15 3.24 1z3kA6 PHE 67 HB3 -0.19 -0.15 0.15 -0.04 3.06 2.82 1z3kA6 PHE 67 HD2 -0.06 -0.02 0.02 -0.04 7.28 7.18 1z3kA6 PHE 67 HE2 -0.05 -0.01 -0.08 -0.04 7.38 7.19 1z3kA6 PHE 67 HZ -0.05 0.00 -0.11 -0.04 7.32 7.12 1z3kA6 HIS 68 H -0.15 0.17 0.16 -0.55 8.41 8.04 1z3kA6 HIS 68 HA 0.20 0.16 0.70 -0.75 4.63 4.93 1z3kA6 HIS 68 HB2 0.10 0.03 0.23 -0.04 3.26 3.59 1z3kA6 HIS 68 HB3 0.09 0.05 0.13 -0.04 3.20 3.42 1z3kA6 HIS 68 HD2 0.08 0.04 0.06 -0.04 6.97 7.11 1z3kA6 HIS 68 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 1z3kA6 THR 69 H 0.17 0.19 -0.68 -0.55 8.28 7.41 1z3kA6 THR 69 HA -0.00 0.23 0.79 -0.75 4.39 4.65 1z3kA6 THR 69 HB -0.07 0.08 -0.19 -0.04 4.32 4.10 1z3kA6 THR 69 HG23 -0.12 -0.06 -0.16 -0.04 1.22 0.84 1z3kA6 MET 70 H -0.27 0.11 0.05 -0.55 8.47 7.82 1z3kA6 MET 70 HA -0.27 -0.04 0.28 -0.75 4.52 3.74 1z3kA6 MET 70 HB2 -0.56 0.22 -0.42 -0.04 2.15 1.34 1z3kA6 MET 70 HB3 -0.89 0.03 -0.17 -0.04 2.03 0.96 1z3kA6 MET 70 HG2 -0.16 0.01 -0.15 -0.04 2.63 2.29 1z3kA6 MET 70 HG3 -0.30 -0.14 -0.03 -0.04 2.56 2.04 1z3kA6 MET 70 HE3 0.00 -0.05 -0.29 -0.04 2.10 1.72 1z3kA6 ASP 71 H -0.32 0.20 0.01 -0.55 8.40 7.74 1z3kA6 ASP 71 HA -0.24 0.08 0.30 -0.75 4.63 4.02 1z3kA6 ASP 71 HB2 -0.59 -0.00 -0.32 -0.04 2.71 1.76 1z3kA6 ASP 71 HB3 -0.26 0.19 0.33 -0.04 2.70 2.92 1z3kA6 GLU 72 H -0.21 0.01 -0.89 -0.55 8.60 6.96 1z3kA6 GLU 72 HA -0.12 0.31 0.85 -0.75 4.29 4.58 1z3kA6 GLU 72 HB2 -0.09 -0.04 -0.03 -0.04 2.09 1.89 1z3kA6 GLU 72 HB3 -0.06 0.08 0.07 -0.04 1.99 2.04 1z3kA6 GLU 72 HG2 -0.13 -0.01 -0.16 -0.04 2.34 1.99 1z3kA6 GLU 72 HG3 -0.08 0.06 -0.01 -0.04 2.34 2.27 1z3kA6 LEU 73 H -0.16 -0.07 -0.12 -0.55 8.37 7.48 1z3kA6 LEU 73 HA -0.10 0.18 0.48 -0.75 4.35 4.17 1z3kA6 LEU 73 HB2 -0.11 -0.03 -0.08 -0.04 1.64 1.38 1z3kA6 LEU 73 HB3 -0.12 0.03 -0.09 -0.04 1.64 1.42 1z3kA6 LEU 73 HG -0.12 0.10 -0.39 -0.04 1.64 1.19 1z3kA6 LEU 73 HD13 -0.16 -0.01 -0.26 -0.04 0.93 0.46 1z3kA6 LEU 73 HD23 -0.08 0.08 -0.42 -0.04 0.89 0.43 1z3kA6 VAL 74 H -0.14 0.09 -0.71 -0.55 8.24 6.94 1z3kA6 VAL 74 HA -0.08 0.17 0.65 -0.75 4.13 4.11 1z3kA6 VAL 74 HB -0.07 0.19 -0.11 -0.04 2.12 2.09 1z3kA6 VAL 74 HG13 -0.17 0.02 -0.06 -0.04 0.97 0.72 1z3kA6 VAL 74 HG23 -0.12 -0.05 -0.15 -0.04 0.95 0.59 1z3kA6 GLU 75 H -0.19 -0.01 -0.41 -0.55 8.60 7.44 1z3kA6 GLU 75 HA -0.18 0.35 0.77 -0.75 4.29 4.47 1z3kA6 GLU 75 HB2 -0.41 0.06 0.06 -0.04 2.09 1.76 1z3kA6 GLU 75 HB3 -0.34 0.04 0.08 -0.04 1.99 1.73 1z3kA6 GLU 75 HG2 -0.12 -0.15 -0.15 -0.04 2.34 1.88 1z3kA6 GLU 75 HG3 -0.15 0.01 0.07 -0.04 2.34 2.23 1z3kA6 HIS 76 H -0.30 -0.08 -0.13 -0.55 8.41 7.35 1z3kA6 HIS 76 HA -0.95 0.28 0.78 -0.75 4.63 3.98 1z3kA6 HIS 76 HB2 -0.24 -0.05 0.01 -0.04 3.26 2.95 1z3kA6 HIS 76 HB3 -0.28 0.03 0.04 -0.04 3.20 2.94 1z3kA6 HIS 76 HD2 -0.28 0.06 0.00 -0.04 6.97 6.71 1z3kA6 HIS 76 HE1 -0.09 -0.01 -0.04 -0.04 7.75 7.57 1z3kA6 TYR 77 H -0.29 -0.04 -0.48 -0.55 8.29 6.93 1z3kA6 TYR 77 HA -0.01 0.19 0.37 -0.75 4.56 4.35 1z3kA6 TYR 77 HB2 0.26 0.08 0.21 -0.04 3.06 3.57 1z3kA6 TYR 77 HB3 0.27 -0.14 0.03 -0.04 2.98 3.10 1z3kA6 TYR 77 HD2 -0.06 0.02 -0.22 -0.04 7.15 6.84 1z3kA6 TYR 77 HE2 -0.27 0.03 -0.17 -0.04 6.85 6.39 1z3kA6 LYS 78 H -0.07 -0.11 -0.14 -0.55 8.42 7.55 1z3kA6 LYS 78 HA -0.07 0.21 0.32 -0.75 4.32 4.04 1z3kA6 LYS 78 HB2 -0.14 -0.12 0.04 -0.04 1.87 1.61 1z3kA6 LYS 78 HB3 -0.13 0.06 0.09 -0.04 1.79 1.77 1z3kA6 LYS 78 HG2 -0.07 -0.06 -0.13 -0.04 1.46 1.16 1z3kA6 LYS 78 HG3 -0.07 -0.11 -0.12 -0.04 1.46 1.13 1z3kA6 LYS 78 HD2 -0.06 0.02 -0.04 -0.04 1.69 1.58 1z3kA6 LYS 78 HD3 -0.08 0.12 -0.10 -0.04 1.68 1.58 1z3kA6 LYS 78 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.83 1z3kA6 LYS 78 HE3 -0.06 0.06 -0.05 -0.04 2.99 2.90 1z3kA6 LYS 79 H -0.31 0.04 -0.02 -0.55 8.42 7.57 1z3kA6 LYS 79 HA -0.55 0.23 0.49 -0.75 4.32 3.73 1z3kA6 LYS 79 HB2 -1.08 -0.11 0.14 -0.04 1.87 0.78 1z3kA6 LYS 79 HB3 -3.40 0.08 0.08 -0.04 1.79 -1.49 1z3kA6 LYS 79 HG2 -0.54 0.05 0.04 -0.04 1.46 0.97 1z3kA6 LYS 79 HG3 -0.46 0.08 -0.03 -0.04 1.46 1.01 1z3kA6 LYS 79 HD2 -0.30 -0.05 0.02 -0.04 1.69 1.32 1z3kA6 LYS 79 HD3 -0.42 -0.11 0.04 -0.04 1.68 1.15 1z3kA6 LYS 79 HE2 -0.12 0.07 -0.00 -0.04 2.99 2.90 1z3kA6 LYS 79 HE3 -0.42 -0.00 -0.00 -0.04 2.99 2.53 1z3kA6 ALA 80 H -0.18 0.93 -0.23 -0.55 8.40 8.38 1z3kA6 ALA 80 HA -0.08 0.15 0.65 -0.75 4.34 4.31 1z3kA6 ALA 80 HB3 -0.03 -0.04 -0.20 -0.04 1.41 1.11 1z3kA6 PRO 81 HA -0.18 0.10 0.23 -0.51 4.44 4.08 1z3kA6 PRO 81 HB2 -0.89 0.04 0.01 -0.04 2.28 1.39 1z3kA6 PRO 81 HB3 -0.91 0.02 -0.01 -0.04 2.02 1.07 1z3kA6 PRO 81 HG2 0.12 0.05 -0.19 -0.04 2.03 1.96 1z3kA6 PRO 81 HG3 -0.16 -0.03 -0.13 -0.04 2.03 1.67 1z3kA6 PRO 81 HD2 -0.04 0.01 0.04 -0.04 3.68 3.64 1z3kA6 PRO 81 HD3 -0.06 0.15 0.04 -0.04 3.65 3.73 1z3kA6 ILE 82 H -0.04 0.19 -1.35 -0.55 8.25 6.51 1z3kA6 ILE 82 HA 0.09 0.23 0.43 -0.75 4.18 4.17 1z3kA6 ILE 82 HB -0.10 0.03 0.01 -0.04 1.89 1.78 1z3kA6 ILE 82 HG12 0.09 -0.00 -0.05 -0.04 1.49 1.49 1z3kA6 ILE 82 HG13 0.36 -0.06 0.01 -0.04 1.21 1.48 1z3kA6 ILE 82 HG23 -0.59 -0.12 -0.28 -0.04 0.93 -0.11 1z3kA6 ILE 82 HD13 0.18 0.01 -0.11 -0.04 0.88 0.92 1z3kA6 PHE 83 H 0.03 0.20 0.29 -0.55 8.34 8.30 1z3kA6 PHE 83 HA -0.09 0.14 0.78 -0.75 4.62 4.70 1z3kA6 PHE 83 HB2 -0.01 0.12 -0.10 -0.04 3.15 3.12 1z3kA6 PHE 83 HB3 -0.03 -0.04 -0.06 -0.04 3.06 2.88 1z3kA6 PHE 83 HD2 -0.04 0.05 -0.03 -0.04 7.28 7.22 1z3kA6 PHE 83 HE2 -0.02 -0.02 -0.01 -0.04 7.38 7.29 1z3kA6 PHE 83 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 1z3kA6 THR 84 H 0.12 0.20 0.13 -0.55 8.28 8.17 1z3kA6 THR 84 HA -0.03 0.49 1.07 -0.75 4.39 5.17 1z3kA6 THR 84 HB -0.03 0.00 -0.16 -0.04 4.32 4.10 1z3kA6 THR 84 HG23 -0.06 -0.02 -0.42 -0.04 1.22 0.68 1z3kA6 SER 85 H -0.03 0.50 0.09 -0.55 8.46 8.47 1z3kA6 SER 85 HA -0.05 0.22 0.90 -0.75 4.49 4.80 1z3kA6 SER 85 HB2 -0.06 0.13 -0.03 -0.04 3.95 3.95 1z3kA6 SER 85 HB3 -0.05 -0.03 0.13 -0.04 3.93 3.94 1z3kA6 GLU 86 H -0.14 0.22 0.12 -0.55 8.60 8.26 1z3kA6 GLU 86 HA -0.08 0.09 0.34 -0.75 4.29 3.88 1z3kA6 GLU 86 HB2 -0.16 0.04 0.15 -0.04 2.09 2.09 1z3kA6 GLU 86 HB3 -0.57 -0.09 0.12 -0.04 1.99 1.41 1z3kA6 GLU 86 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.26 1z3kA6 GLU 86 HG3 -0.03 0.04 -0.19 -0.04 2.34 2.12 1z3kA6 HIS 87 H -0.65 0.05 -0.23 -0.55 8.41 7.02 1z3kA6 HIS 87 HA -0.00 0.25 0.91 -0.75 4.63 5.03 1z3kA6 HIS 87 HB2 -0.01 0.03 0.18 -0.04 3.26 3.42 1z3kA6 HIS 87 HB3 -0.00 0.05 0.02 -0.04 3.20 3.22 1z3kA6 HIS 87 HD2 -0.00 0.03 -0.06 -0.04 6.97 6.89 1z3kA6 HIS 87 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 1z3kA6 GLY 88 H -0.07 0.28 -0.32 -0.55 8.43 7.77 1z3kA6 GLY 88 HA2 0.05 0.19 0.79 -0.51 4.01 4.53 1z3kA6 GLY 88 HA3 -0.01 -0.04 0.31 -0.51 4.01 3.76 1z3kA6 GLU 89 H -0.01 0.25 -0.04 -0.55 8.60 8.25 1z3kA6 GLU 89 HA -0.01 0.04 0.29 -0.75 4.29 3.86 1z3kA6 GLU 89 HB2 -0.00 0.40 0.17 -0.04 2.09 2.61 1z3kA6 GLU 89 HB3 -0.00 -0.05 0.17 -0.04 1.99 2.07 1z3kA6 GLU 89 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1z3kA6 GLU 89 HG3 0.02 -0.02 -0.13 -0.04 2.34 2.16 1z3kA6 LYS 90 H -0.05 0.13 0.12 -0.55 8.42 8.06 1z3kA6 LYS 90 HA -0.22 0.09 0.49 -0.75 4.32 3.93 1z3kA6 LYS 90 HB2 -0.29 -0.00 0.04 -0.04 1.87 1.57 1z3kA6 LYS 90 HB3 -1.36 0.05 -0.25 -0.04 1.79 0.19 1z3kA6 LYS 90 HG2 -0.08 0.06 -0.09 -0.04 1.46 1.30 1z3kA6 LYS 90 HG3 -0.19 -0.01 -0.15 -0.04 1.46 1.07 1z3kA6 LYS 90 HD2 0.02 0.05 -0.05 -0.04 1.69 1.66 1z3kA6 LYS 90 HD3 -0.04 -0.17 -0.06 -0.04 1.68 1.37 1z3kA6 LYS 90 HE2 0.06 -0.04 0.10 -0.04 2.99 3.08 1z3kA6 LYS 90 HE3 0.23 0.05 -0.01 -0.04 2.99 3.22 1z3kA6 LEU 91 H -0.16 0.67 0.14 -0.55 8.37 8.48 1z3kA6 LEU 91 HA -0.03 0.11 0.57 -0.75 4.35 4.25 1z3kA6 LEU 91 HB2 0.08 -0.44 0.38 -0.04 1.64 1.62 1z3kA6 LEU 91 HB3 0.07 0.03 0.07 -0.04 1.64 1.76 1z3kA6 LEU 91 HG 0.01 0.27 0.17 -0.04 1.64 2.05 1z3kA6 LEU 91 HD13 0.12 -0.04 0.02 -0.04 0.93 0.99 1z3kA6 LEU 91 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.80 1z3kA6 TYR 92 H 0.08 0.39 0.22 -0.55 8.29 8.44 1z3kA6 TYR 92 HA 0.05 0.13 0.70 -0.75 4.56 4.69 1z3kA6 TYR 92 HB2 -0.11 0.08 0.02 -0.04 3.06 3.01 1z3kA6 TYR 92 HB3 -0.16 0.02 -0.16 -0.04 2.98 2.63 1z3kA6 TYR 92 HD2 -0.28 -0.01 -0.06 -0.04 7.15 6.75 1z3kA6 TYR 92 HE2 -0.20 0.06 -0.07 -0.04 6.85 6.61 1z3kA6 LEU 93 H 0.38 0.16 -0.03 -0.55 8.37 8.33 1z3kA6 LEU 93 HA 0.40 0.08 0.51 -0.75 4.35 4.59 1z3kA6 LEU 93 HB2 -0.02 0.15 0.24 -0.04 1.64 1.96 1z3kA6 LEU 93 HB3 -0.36 -0.08 -0.03 -0.04 1.64 1.14 1z3kA6 LEU 93 HG -0.15 0.01 -0.18 -0.04 1.64 1.28 1z3kA6 LEU 93 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1z3kA6 LEU 93 HD23 -1.65 -0.01 -0.21 -0.04 0.89 -1.02 1z3kA6 VAL 94 H 0.27 0.41 -0.35 -0.55 8.24 8.02 1z3kA6 VAL 94 HA 0.11 0.06 0.31 -0.75 4.13 3.86 1z3kA6 VAL 94 HB 0.08 -0.01 0.09 -0.04 2.12 2.24 1z3kA6 VAL 94 HG13 0.10 0.03 0.24 -0.04 0.97 1.30 1z3kA6 VAL 94 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 1z3kA6 ARG 95 H 0.04 0.17 0.21 -0.55 8.46 8.33 1z3kA6 ARG 95 HA 0.08 0.12 0.52 -0.75 4.34 4.30 1z3kA6 ARG 95 HB2 -0.24 0.05 -0.17 -0.04 1.90 1.50 1z3kA6 ARG 95 HB3 -0.26 -0.09 0.09 -0.04 1.80 1.49 1z3kA6 ARG 95 HG2 0.02 -0.12 0.07 -0.04 1.67 1.60 1z3kA6 ARG 95 HG3 0.09 0.14 0.31 -0.04 1.67 2.17 1z3kA6 ARG 95 HD2 -0.09 -0.12 -0.40 -0.04 3.22 2.56 1z3kA6 ARG 95 HD3 -0.16 -0.07 -0.04 -0.04 3.22 2.90 1z3kA6 ALA 96 H 0.09 0.08 0.13 -0.55 8.40 8.16 1z3kA6 ALA 96 HA 0.06 0.07 0.39 -0.75 4.34 4.10 1z3kA6 ALA 96 HB3 0.17 -0.00 0.01 -0.04 1.41 1.55 1z3kA6 LEU 97 H -0.00 0.16 0.07 -0.55 8.37 8.05 1z3kA6 LEU 97 HA -0.02 0.08 0.39 -0.75 4.35 4.05 1z3kA6 LEU 97 HB2 -0.05 0.08 0.14 -0.04 1.64 1.77 1z3kA6 LEU 97 HB3 -0.02 0.02 0.03 -0.04 1.64 1.63 1z3kA6 LEU 97 HG 0.04 0.04 -0.09 -0.04 1.64 1.58 1z3kA6 LEU 97 HD13 0.00 0.02 0.01 -0.04 0.93 0.93 1z3kA6 LEU 97 HD23 0.06 0.02 -0.37 -0.04 0.89 0.56 1z3kA6 GLN 98 H -0.25 0.53 0.24 -0.55 8.47 8.45 1z3kA6 GLN 98 HA -0.14 0.22 0.66 -0.75 4.36 4.35 1z3kA6 GLN 98 HB2 -0.18 0.02 0.01 -0.04 2.15 1.96 1z3kA6 GLN 98 HB3 -0.21 -0.00 0.04 -0.04 2.02 1.81 1z3kA6 GLN 98 HG2 -0.07 -0.02 -0.02 -0.04 2.40 2.26 1z3kA6 GLN 98 HG3 -0.08 0.03 0.01 -0.04 2.39 2.31 1z3kA6 GLN 98 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1z3kA6 GLN 98 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.57