============================================================================= 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 9.666 1.480 9.987 -99.200 -91.000 TRP6 3 1.020 8.862 0.192 11.793 -99.200 -91.000 TYR 4 0.840 4.170 5.374 11.918 -99.200 -91.000 TYR 5 0.840 9.278 11.285 10.609 -99.200 -91.000 HIS 11 0.900 13.841 11.389 1.843 -99.200 -91.000 PHE 26 1.000 1.582 -2.445 -1.582 -99.200 -91.000 PHE 38 1.000 -4.660 7.333 3.518 -99.200 -91.000 HIS 50 0.900 -0.921 -0.608 -11.588 -99.200 -91.000 PHE 51 1.000 -3.452 -1.206 -3.513 -99.200 -91.000 TYR 60 0.840 -12.888 5.171 4.019 -99.200 -91.000 PHE 67 1.000 -14.676 -4.504 -0.850 -99.200 -91.000 HIS 68 0.900 -15.943 -2.445 5.570 -99.200 -91.000 HIS 76 0.900 -5.275 -6.938 11.246 -99.200 -91.000 TYR 77 0.840 -3.637 -9.649 5.395 -99.200 -91.000 PHE 83 1.000 -5.729 -13.150 -4.914 -99.200 -91.000 HIS 87 0.900 8.136 -22.011 -5.074 -99.200 -91.000 TYR 92 0.840 3.383 -9.358 2.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z3kA10 ARG 1 HA -0.51 0.01 0.22 -0.75 4.34 3.31 1z3kA10 ARG 1 HB2 -0.48 0.02 0.07 -0.04 1.90 1.47 1z3kA10 ARG 1 HB3 -0.36 -0.07 0.06 -0.04 1.80 1.38 1z3kA10 ARG 1 HG2 -0.20 0.00 -0.07 -0.04 1.67 1.36 1z3kA10 ARG 1 HG3 -0.23 0.01 0.02 -0.04 1.67 1.43 1z3kA10 ARG 1 HD2 -0.11 0.01 0.00 -0.04 3.22 3.08 1z3kA10 ARG 1 HD3 -0.09 0.00 -0.02 -0.04 3.22 3.07 1z3kA10 GLU 2 H -0.64 0.21 0.00 -0.55 8.60 7.63 1z3kA10 GLU 2 HA -0.17 0.18 0.82 -0.75 4.29 4.36 1z3kA10 GLU 2 HB2 -0.03 -0.02 -0.02 -0.04 2.09 1.98 1z3kA10 GLU 2 HB3 0.09 0.03 0.16 -0.04 1.99 2.23 1z3kA10 GLU 2 HG2 0.10 -0.01 0.03 -0.04 2.34 2.41 1z3kA10 GLU 2 HG3 0.24 -0.02 0.04 -0.04 2.34 2.57 1z3kA10 TRP 3 H -0.32 0.17 -0.24 -0.55 7.97 7.04 1z3kA10 TRP 3 HA 0.05 0.18 0.87 -0.75 4.62 4.97 1z3kA10 TRP 3 HB2 0.27 -0.00 0.10 -0.04 3.23 3.56 1z3kA10 TRP 3 HB3 0.10 -0.07 0.14 -0.04 3.23 3.37 1z3kA10 TRP 3 HD1 0.02 0.05 -0.44 -0.04 7.22 6.81 1z3kA10 TRP 3 HE1 0.01 -0.05 -0.01 -0.04 10.20 10.11 1z3kA10 TRP 3 HE3 0.14 -0.04 0.03 -0.04 7.59 7.68 1z3kA10 TRP 3 HZ2 0.02 -0.05 0.01 -0.04 7.44 7.38 1z3kA10 TRP 3 HZ3 0.05 -0.03 0.02 -0.04 7.13 7.12 1z3kA10 TRP 3 HH2 0.02 -0.04 0.01 -0.04 7.19 7.14 1z3kA10 TYR 4 H -0.04 0.11 -0.02 -0.55 8.29 7.79 1z3kA10 TYR 4 HA 0.12 0.17 0.92 -0.75 4.56 5.02 1z3kA10 TYR 4 HB2 0.07 0.04 0.07 -0.04 3.06 3.20 1z3kA10 TYR 4 HB3 0.11 0.02 -0.02 -0.04 2.98 3.05 1z3kA10 TYR 4 HD2 0.11 -0.05 0.05 -0.04 7.15 7.22 1z3kA10 TYR 4 HE2 -0.05 0.02 0.03 -0.04 6.85 6.81 1z3kA10 TYR 5 H 0.18 0.21 -0.12 -0.55 8.29 8.01 1z3kA10 TYR 5 HA -0.09 0.26 0.84 -0.75 4.56 4.81 1z3kA10 TYR 5 HB2 -0.02 0.06 -0.01 -0.04 3.06 3.05 1z3kA10 TYR 5 HB3 0.01 -0.15 0.16 -0.04 2.98 2.96 1z3kA10 TYR 5 HD2 -0.06 -0.03 0.07 -0.04 7.15 7.09 1z3kA10 TYR 5 HE2 -0.07 0.00 0.03 -0.04 6.85 6.77 1z3kA10 GLY 6 H 0.28 0.17 0.14 -0.55 8.43 8.47 1z3kA10 GLY 6 HA2 0.11 0.09 0.37 -0.51 4.01 4.06 1z3kA10 GLY 6 HA3 0.06 0.02 0.35 -0.51 4.01 3.93 1z3kA10 ASN 7 H 0.13 0.08 -0.53 -0.55 8.53 7.67 1z3kA10 ASN 7 HA 0.08 0.15 0.70 -0.75 4.76 4.94 1z3kA10 ASN 7 HB2 0.08 -0.02 -0.00 -0.04 2.88 2.89 1z3kA10 ASN 7 HB3 0.07 -0.06 0.11 -0.04 2.79 2.87 1z3kA10 ASN 7 HD21 0.03 -0.07 0.09 -0.04 7.03 7.04 1z3kA10 ASN 7 HD22 0.02 0.01 0.00 -0.04 7.74 7.72 1z3kA10 VAL 8 H 0.10 0.14 0.17 -0.55 8.24 8.10 1z3kA10 VAL 8 HA 0.12 0.26 0.95 -0.75 4.13 4.71 1z3kA10 VAL 8 HB 0.11 -0.01 -0.13 -0.04 2.12 2.05 1z3kA10 VAL 8 HG13 0.13 0.05 0.10 -0.04 0.97 1.21 1z3kA10 VAL 8 HG23 0.16 0.02 -0.11 -0.04 0.95 0.98 1z3kA10 THR 9 H 0.08 0.14 0.16 -0.55 8.28 8.11 1z3kA10 THR 9 HA 0.07 -0.02 0.99 -0.75 4.39 4.68 1z3kA10 THR 9 HB 0.06 -0.05 0.16 -0.04 4.32 4.45 1z3kA10 THR 9 HG23 0.08 0.06 -0.21 -0.04 1.22 1.12 1z3kA10 ARG 10 H 0.06 0.24 0.06 -0.55 8.46 8.26 1z3kA10 ARG 10 HA 0.05 0.12 0.37 -0.75 4.34 4.13 1z3kA10 ARG 10 HB2 0.05 0.00 -0.08 -0.04 1.90 1.83 1z3kA10 ARG 10 HB3 0.07 0.25 0.13 -0.04 1.80 2.21 1z3kA10 ARG 10 HG2 0.06 0.03 -0.17 -0.04 1.67 1.55 1z3kA10 ARG 10 HG3 0.04 0.02 0.03 -0.04 1.67 1.72 1z3kA10 ARG 10 HD2 0.02 0.01 -0.01 -0.04 3.22 3.21 1z3kA10 ARG 10 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 1z3kA10 HIS 11 H 0.13 0.68 -0.75 -0.55 8.41 7.93 1z3kA10 HIS 11 HA 0.02 0.27 0.83 -0.75 4.63 5.00 1z3kA10 HIS 11 HB2 0.01 0.04 -0.04 -0.04 3.26 3.23 1z3kA10 HIS 11 HB3 0.02 -0.03 0.03 -0.04 3.20 3.17 1z3kA10 HIS 11 HD2 -0.01 -0.01 -0.09 -0.04 6.97 6.82 1z3kA10 HIS 11 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 1z3kA10 GLN 12 H 0.07 0.10 -0.25 -0.55 8.47 7.85 1z3kA10 GLN 12 HA -0.13 0.21 0.49 -0.75 4.36 4.17 1z3kA10 GLN 12 HB2 0.07 -0.10 -0.17 -0.04 2.15 1.92 1z3kA10 GLN 12 HB3 0.07 0.15 -0.01 -0.04 2.02 2.19 1z3kA10 GLN 12 HG2 0.13 0.14 0.04 -0.04 2.40 2.66 1z3kA10 GLN 12 HG3 0.00 0.02 -0.08 -0.04 2.39 2.29 1z3kA10 GLN 12 HE21 0.17 0.03 -0.04 -0.04 6.97 7.08 1z3kA10 GLN 12 HE22 0.17 -0.07 -0.06 -0.04 7.69 7.69 1z3kA10 ALA 13 H 0.05 -0.07 -0.20 -0.55 8.40 7.63 1z3kA10 ALA 13 HA 0.04 0.17 0.37 -0.75 4.34 4.16 1z3kA10 ALA 13 HB3 0.05 -0.01 0.15 -0.04 1.41 1.57 1z3kA10 GLU 14 H 0.02 0.03 -0.77 -0.55 8.60 7.33 1z3kA10 GLU 14 HA 0.01 0.00 0.39 -0.75 4.29 3.94 1z3kA10 GLU 14 HB2 0.01 0.09 -0.13 -0.04 2.09 2.02 1z3kA10 GLU 14 HB3 0.02 0.03 -0.12 -0.04 1.99 1.88 1z3kA10 GLU 14 HG2 0.04 -0.26 -0.57 -0.04 2.34 1.52 1z3kA10 GLU 14 HG3 0.00 0.27 -0.15 -0.04 2.34 2.42 1z3kA10 CYS 15 H -0.05 0.17 -0.37 -0.55 8.50 7.70 1z3kA10 CYS 15 HA -0.03 0.04 0.39 -0.75 4.58 4.23 1z3kA10 CYS 15 HB2 -0.09 -0.05 0.14 -0.04 2.97 2.93 1z3kA10 CYS 15 HB3 -0.19 0.23 0.26 -0.04 2.97 3.23 1z3kA10 ALA 16 H -0.00 0.01 -1.05 -0.55 8.40 6.81 1z3kA10 ALA 16 HA -0.00 0.19 0.97 -0.75 4.34 4.74 1z3kA10 ALA 16 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 1z3kA10 LEU 17 H -0.01 0.39 0.21 -0.55 8.37 8.41 1z3kA10 LEU 17 HA -0.03 0.33 0.99 -0.75 4.35 4.89 1z3kA10 LEU 17 HB2 -0.02 -0.17 -0.21 -0.04 1.64 1.20 1z3kA10 LEU 17 HB3 -0.04 -0.06 0.14 -0.04 1.64 1.63 1z3kA10 LEU 17 HG -0.00 0.24 0.04 -0.04 1.64 1.88 1z3kA10 LEU 17 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.73 1z3kA10 LEU 17 HD23 -0.03 0.07 -0.38 -0.04 0.89 0.52 1z3kA10 ASN 18 H -0.00 0.39 0.18 -0.55 8.53 8.55 1z3kA10 ASN 18 HA 0.00 0.11 0.39 -0.75 4.76 4.51 1z3kA10 ASN 18 HB2 -0.00 0.04 -0.10 -0.04 2.88 2.77 1z3kA10 ASN 18 HB3 -0.01 0.15 -0.27 -0.04 2.79 2.62 1z3kA10 ASN 18 HD21 0.00 0.03 0.00 -0.04 7.03 7.03 1z3kA10 ASN 18 HD22 0.00 -0.04 0.02 -0.04 7.74 7.68 1z3kA10 GLU 19 H -0.00 -0.05 -1.45 -0.55 8.60 6.56 1z3kA10 GLU 19 HA 0.01 -0.03 0.28 -0.75 4.29 3.80 1z3kA10 GLU 19 HB2 -0.00 0.08 -0.46 -0.04 2.09 1.67 1z3kA10 GLU 19 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.97 1z3kA10 GLU 19 HG2 0.01 0.02 0.20 -0.04 2.34 2.52 1z3kA10 GLU 19 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 1z3kA10 ARG 20 H -0.01 0.27 -0.09 -0.55 8.46 8.08 1z3kA10 ARG 20 HA -0.03 -0.06 0.32 -0.75 4.34 3.81 1z3kA10 ARG 20 HB2 -0.02 -0.04 -0.03 -0.04 1.90 1.77 1z3kA10 ARG 20 HB3 -0.01 0.13 0.40 -0.04 1.80 2.28 1z3kA10 ARG 20 HG2 0.01 0.05 -0.18 -0.04 1.67 1.51 1z3kA10 ARG 20 HG3 -0.00 -0.16 -0.64 -0.04 1.67 0.83 1z3kA10 ARG 20 HD2 -0.00 0.02 -0.16 -0.04 3.22 3.04 1z3kA10 ARG 20 HD3 0.01 -0.04 -0.08 -0.04 3.22 3.07 1z3kA10 GLY 21 H -0.05 0.05 0.20 -0.55 8.43 8.08 1z3kA10 GLY 21 HA2 -0.05 -0.13 0.41 -0.51 4.01 3.73 1z3kA10 GLY 21 HA3 -0.03 0.29 0.92 -0.51 4.01 4.68 1z3kA10 VAL 22 H -0.05 0.04 0.20 -0.55 8.24 7.88 1z3kA10 VAL 22 HA -0.03 0.09 0.80 -0.75 4.13 4.24 1z3kA10 VAL 22 HB -0.02 0.02 0.02 -0.04 2.12 2.09 1z3kA10 VAL 22 HG13 -0.02 -0.01 -0.27 -0.04 0.97 0.64 1z3kA10 VAL 22 HG23 -0.03 0.01 0.11 -0.04 0.95 1.00 1z3kA10 GLU 23 H -0.03 0.11 0.09 -0.55 8.60 8.22 1z3kA10 GLU 23 HA -0.03 -0.05 0.41 -0.75 4.29 3.88 1z3kA10 GLU 23 HB2 -0.03 0.07 -0.30 -0.04 2.09 1.78 1z3kA10 GLU 23 HB3 -0.04 0.09 -0.04 -0.04 1.99 1.96 1z3kA10 GLU 23 HG2 -0.02 -0.04 0.09 -0.04 2.34 2.33 1z3kA10 GLU 23 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.27 1z3kA10 GLY 24 H -0.03 0.09 0.09 -0.55 8.43 8.03 1z3kA10 GLY 24 HA2 -0.12 -0.03 0.32 -0.51 4.01 3.67 1z3kA10 GLY 24 HA3 -0.08 0.02 0.41 -0.51 4.01 3.86 1z3kA10 ASP 25 H -0.15 0.10 0.48 -0.55 8.40 8.28 1z3kA10 ASP 25 HA -0.14 0.15 1.05 -0.75 4.63 4.94 1z3kA10 ASP 25 HB2 -0.07 -0.10 -0.03 -0.04 2.71 2.47 1z3kA10 ASP 25 HB3 -0.08 0.08 0.09 -0.04 2.70 2.74 1z3kA10 PHE 26 H -0.05 0.25 0.12 -0.55 8.34 8.11 1z3kA10 PHE 26 HA -0.11 0.49 1.04 -0.75 4.62 5.29 1z3kA10 PHE 26 HB2 -0.26 0.02 -0.01 -0.04 3.15 2.87 1z3kA10 PHE 26 HB3 -0.20 -0.03 -0.19 -0.04 3.06 2.60 1z3kA10 PHE 26 HD2 -0.16 0.07 -0.44 -0.04 7.28 6.71 1z3kA10 PHE 26 HE2 -0.12 0.01 -0.70 -0.04 7.38 6.53 1z3kA10 PHE 26 HZ -0.15 0.05 -0.30 -0.04 7.32 6.88 1z3kA10 LEU 27 H 0.37 0.40 0.17 -0.55 8.37 8.76 1z3kA10 LEU 27 HA 0.04 0.17 0.81 -0.75 4.35 4.60 1z3kA10 LEU 27 HB2 0.09 0.03 -0.02 -0.04 1.64 1.71 1z3kA10 LEU 27 HB3 0.06 0.07 -0.11 -0.04 1.64 1.63 1z3kA10 LEU 27 HG 0.11 0.02 0.17 -0.04 1.64 1.91 1z3kA10 LEU 27 HD13 0.08 0.02 0.03 -0.04 0.93 1.01 1z3kA10 LEU 27 HD23 0.04 0.02 -0.11 -0.04 0.89 0.80 1z3kA10 ILE 28 H -0.02 0.24 0.12 -0.55 8.25 8.03 1z3kA10 ILE 28 HA 0.05 0.41 1.22 -0.75 4.18 5.11 1z3kA10 ILE 28 HB -0.24 -0.05 -0.13 -0.04 1.89 1.42 1z3kA10 ILE 28 HG12 0.20 0.03 -0.28 -0.04 1.49 1.40 1z3kA10 ILE 28 HG13 0.09 0.02 -0.45 -0.04 1.21 0.84 1z3kA10 ILE 28 HG23 -0.14 -0.00 0.02 -0.04 0.93 0.76 1z3kA10 ILE 28 HD13 -0.16 -0.02 -0.18 -0.04 0.88 0.47 1z3kA10 ARG 29 H 0.17 0.90 0.46 -0.55 8.46 9.43 1z3kA10 ARG 29 HA 0.24 0.18 0.84 -0.75 4.34 4.85 1z3kA10 ARG 29 HB2 0.08 0.11 0.09 -0.04 1.90 2.14 1z3kA10 ARG 29 HB3 0.13 0.03 0.02 -0.04 1.80 1.93 1z3kA10 ARG 29 HG2 0.11 0.06 -0.27 -0.04 1.67 1.53 1z3kA10 ARG 29 HG3 0.10 0.09 0.09 -0.04 1.67 1.90 1z3kA10 ARG 29 HD2 0.09 -0.51 0.13 -0.04 3.22 2.89 1z3kA10 ARG 29 HD3 0.08 -0.00 -0.16 -0.04 3.22 3.10 1z3kA10 ASP 30 H 0.03 0.13 0.18 -0.55 8.40 8.19 1z3kA10 ASP 30 HA -0.90 0.32 0.69 -0.75 4.63 3.99 1z3kA10 ASP 30 HB2 -0.18 -0.09 0.02 -0.04 2.71 2.42 1z3kA10 ASP 30 HB3 -0.48 0.26 0.10 -0.04 2.70 2.54 1z3kA10 SER 31 H -0.29 0.56 0.21 -0.55 8.46 8.39 1z3kA10 SER 31 HA -0.06 0.14 0.96 -0.75 4.49 4.78 1z3kA10 SER 31 HB2 -0.04 0.04 -0.18 -0.04 3.95 3.73 1z3kA10 SER 31 HB3 -0.05 0.00 -0.04 -0.04 3.93 3.80 1z3kA10 GLU 32 H -0.03 0.19 0.15 -0.55 8.60 8.36 1z3kA10 GLU 32 HA -0.02 0.06 0.33 -0.75 4.29 3.90 1z3kA10 GLU 32 HB2 -0.04 0.18 -0.06 -0.04 2.09 2.13 1z3kA10 GLU 32 HB3 -0.02 0.03 0.22 -0.04 1.99 2.18 1z3kA10 GLU 32 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 1z3kA10 GLU 32 HG3 -0.02 -0.08 -0.10 -0.04 2.34 2.11 1z3kA10 SER 33 H -0.05 0.04 -0.31 -0.55 8.46 7.60 1z3kA10 SER 33 HA -0.05 0.02 0.17 -0.75 4.49 3.88 1z3kA10 SER 33 HB2 -0.02 0.01 0.20 -0.04 3.95 4.10 1z3kA10 SER 33 HB3 -0.02 -0.02 0.01 -0.04 3.93 3.85 1z3kA10 SER 34 H -0.11 0.24 -0.58 -0.55 8.46 7.46 1z3kA10 SER 34 HA -0.06 0.25 0.94 -0.75 4.49 4.87 1z3kA10 SER 34 HB2 -0.06 0.17 0.08 -0.04 3.95 4.10 1z3kA10 SER 34 HB3 -0.10 -0.20 0.19 -0.04 3.93 3.78 1z3kA10 PRO 35 HA -0.09 0.12 0.42 -0.51 4.44 4.38 1z3kA10 PRO 35 HB2 0.03 0.03 0.03 -0.04 2.28 2.34 1z3kA10 PRO 35 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1z3kA10 PRO 35 HG2 0.00 0.01 0.01 -0.04 2.03 2.01 1z3kA10 PRO 35 HG3 0.01 0.07 0.07 -0.04 2.03 2.13 1z3kA10 PRO 35 HD2 -0.03 0.06 0.26 -0.04 3.68 3.93 1z3kA10 PRO 35 HD3 -0.03 0.28 0.23 -0.04 3.65 4.09 1z3kA10 SER 36 H -0.07 0.02 -0.35 -0.55 8.46 7.52 1z3kA10 SER 36 HA -0.08 0.20 0.73 -0.75 4.49 4.58 1z3kA10 SER 36 HB2 0.01 -0.05 0.01 -0.04 3.95 3.89 1z3kA10 SER 36 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1z3kA10 ASP 37 H -0.14 0.05 -0.12 -0.55 8.40 7.64 1z3kA10 ASP 37 HA 0.02 0.27 1.05 -0.75 4.63 5.21 1z3kA10 ASP 37 HB2 -0.10 0.06 0.23 -0.04 2.71 2.86 1z3kA10 ASP 37 HB3 -0.06 -0.03 0.05 -0.04 2.70 2.63 1z3kA10 PHE 38 H 0.13 0.92 0.46 -0.55 8.34 9.30 1z3kA10 PHE 38 HA 0.02 0.21 0.83 -0.75 4.62 4.92 1z3kA10 PHE 38 HB2 0.00 0.00 -0.08 -0.04 3.15 3.03 1z3kA10 PHE 38 HB3 0.01 -0.07 -0.15 -0.04 3.06 2.81 1z3kA10 PHE 38 HD2 -0.05 -0.02 -0.54 -0.04 7.28 6.63 1z3kA10 PHE 38 HE2 -0.05 0.15 -0.13 -0.04 7.38 7.31 1z3kA10 PHE 38 HZ -0.03 0.00 -0.05 -0.04 7.32 7.20 1z3kA10 SER 39 H 0.19 0.82 0.38 -0.55 8.46 9.31 1z3kA10 SER 39 HA 0.20 0.19 1.07 -0.75 4.49 5.19 1z3kA10 SER 39 HB2 0.09 0.02 0.07 -0.04 3.95 4.08 1z3kA10 SER 39 HB3 0.12 -0.00 0.02 -0.04 3.93 4.03 1z3kA10 VAL 40 H 0.26 0.54 0.27 -0.55 8.24 8.76 1z3kA10 VAL 40 HA 0.12 0.45 1.04 -0.75 4.13 4.98 1z3kA10 VAL 40 HB -0.15 -0.09 -0.30 -0.04 2.12 1.54 1z3kA10 VAL 40 HG13 -0.54 -0.00 -0.20 -0.04 0.97 0.18 1z3kA10 VAL 40 HG23 -0.55 -0.02 -0.45 -0.04 0.95 -0.10 1z3kA10 SER 41 H 0.26 0.41 0.28 -0.55 8.46 8.86 1z3kA10 SER 41 HA 0.22 0.28 1.07 -0.75 4.49 5.29 1z3kA10 SER 41 HB2 0.11 -0.05 0.14 -0.04 3.95 4.11 1z3kA10 SER 41 HB3 0.04 0.07 0.01 -0.04 3.93 4.00 1z3kA10 LEU 42 H -0.22 0.48 0.32 -0.55 8.37 8.40 1z3kA10 LEU 42 HA -0.60 0.52 1.10 -0.75 4.35 4.62 1z3kA10 LEU 42 HB2 -4.12 -0.08 -0.19 -0.04 1.64 -2.79 1z3kA10 LEU 42 HB3 -0.87 -0.02 0.01 -0.04 1.64 0.71 1z3kA10 LEU 42 HG -0.47 0.04 0.12 -0.04 1.64 1.29 1z3kA10 LEU 42 HD13 -0.50 0.06 -0.24 -0.04 0.93 0.21 1z3kA10 LEU 42 HD23 -0.26 -0.01 -0.09 -0.04 0.89 0.49 1z3kA10 LYS 43 H -0.30 0.23 0.25 -0.55 8.42 8.05 1z3kA10 LYS 43 HA -0.11 0.16 0.87 -0.75 4.32 4.48 1z3kA10 LYS 43 HB2 -0.07 -0.11 0.27 -0.04 1.87 1.92 1z3kA10 LYS 43 HB3 -0.10 -0.03 0.24 -0.04 1.79 1.85 1z3kA10 LYS 43 HG2 -0.10 0.56 -0.27 -0.04 1.46 1.61 1z3kA10 LYS 43 HG3 -0.15 -0.04 -0.06 -0.04 1.46 1.17 1z3kA10 LYS 43 HD2 -0.06 0.05 -0.28 -0.04 1.69 1.36 1z3kA10 LYS 43 HD3 -0.06 -0.14 -0.78 -0.04 1.68 0.65 1z3kA10 LYS 43 HE2 -0.09 0.03 -0.37 -0.04 2.99 2.52 1z3kA10 LYS 43 HE3 -0.05 -0.08 -0.33 -0.04 2.99 2.48 1z3kA10 ALA 44 H -0.06 0.20 0.26 -0.55 8.40 8.26 1z3kA10 ALA 44 HA -0.05 0.07 0.39 -0.75 4.34 4.00 1z3kA10 ALA 44 HB3 -0.04 -0.03 -0.28 -0.04 1.41 1.02 1z3kA10 SER 45 H -0.03 0.19 0.07 -0.55 8.46 8.15 1z3kA10 SER 45 HA -0.03 0.09 0.47 -0.75 4.49 4.27 1z3kA10 SER 45 HB2 -0.03 -0.01 0.16 -0.04 3.95 4.03 1z3kA10 SER 45 HB3 -0.03 0.02 0.24 -0.04 3.93 4.12 1z3kA10 GLY 46 H -0.03 0.49 0.50 -0.55 8.43 8.85 1z3kA10 GLY 46 HA2 -0.02 0.07 0.44 -0.51 4.01 3.99 1z3kA10 GLY 46 HA3 -0.02 0.06 0.49 -0.51 4.01 4.03 1z3kA10 LYS 47 H -0.02 -0.09 -1.32 -0.55 8.42 6.44 1z3kA10 LYS 47 HA -0.01 0.23 0.79 -0.75 4.32 4.58 1z3kA10 LYS 47 HB2 -0.01 0.05 -0.16 -0.04 1.87 1.71 1z3kA10 LYS 47 HB3 -0.01 0.01 -0.24 -0.04 1.79 1.50 1z3kA10 LYS 47 HG2 0.01 0.05 0.04 -0.04 1.46 1.51 1z3kA10 LYS 47 HG3 0.00 0.01 -0.06 -0.04 1.46 1.37 1z3kA10 LYS 47 HD2 0.02 0.12 0.02 -0.04 1.69 1.81 1z3kA10 LYS 47 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1z3kA10 LYS 47 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 1z3kA10 LYS 47 HE3 -0.00 -0.03 -0.12 -0.04 2.99 2.80 1z3kA10 ASN 48 H 0.00 0.20 0.09 -0.55 8.53 8.28 1z3kA10 ASN 48 HA -0.06 0.15 0.90 -0.75 4.76 5.00 1z3kA10 ASN 48 HB2 -0.01 0.08 0.03 -0.04 2.88 2.94 1z3kA10 ASN 48 HB3 -0.01 0.02 -0.18 -0.04 2.79 2.58 1z3kA10 ASN 48 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 1z3kA10 ASN 48 HD22 0.03 0.00 0.02 -0.04 7.74 7.75 1z3kA10 LYS 49 H -0.10 0.67 0.15 -0.55 8.42 8.58 1z3kA10 LYS 49 HA -0.09 0.12 0.91 -0.75 4.32 4.50 1z3kA10 LYS 49 HB2 -0.14 -0.06 0.04 -0.04 1.87 1.67 1z3kA10 LYS 49 HB3 -0.01 0.06 -0.04 -0.04 1.79 1.76 1z3kA10 LYS 49 HG2 -0.06 -0.05 -0.42 -0.04 1.46 0.89 1z3kA10 LYS 49 HG3 -0.12 0.15 -0.20 -0.04 1.46 1.26 1z3kA10 LYS 49 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.54 1z3kA10 LYS 49 HD3 0.05 0.00 -0.10 -0.04 1.68 1.59 1z3kA10 LYS 49 HE2 -0.03 -0.01 -0.13 -0.04 2.99 2.78 1z3kA10 LYS 49 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.89 1z3kA10 HIS 50 H -0.36 0.15 0.16 -0.55 8.41 7.82 1z3kA10 HIS 50 HA 0.13 0.09 0.64 -0.75 4.63 4.74 1z3kA10 HIS 50 HB2 0.07 -0.01 0.03 -0.04 3.26 3.31 1z3kA10 HIS 50 HB3 0.05 0.02 0.07 -0.04 3.20 3.31 1z3kA10 HIS 50 HD2 -0.00 -0.01 -0.10 -0.04 6.97 6.81 1z3kA10 HIS 50 HE1 0.02 0.02 0.04 -0.04 7.75 7.78 1z3kA10 PHE 51 H 0.31 0.17 0.23 -0.55 8.34 8.50 1z3kA10 PHE 51 HA 0.13 0.09 0.80 -0.75 4.62 4.88 1z3kA10 PHE 51 HB2 0.30 0.11 -0.22 -0.04 3.15 3.29 1z3kA10 PHE 51 HB3 0.15 -0.19 0.19 -0.04 3.06 3.17 1z3kA10 PHE 51 HD2 0.16 0.03 -0.23 -0.04 7.28 7.20 1z3kA10 PHE 51 HE2 0.06 -0.01 -0.12 -0.04 7.38 7.27 1z3kA10 PHE 51 HZ 0.01 -0.02 -0.12 -0.04 7.32 7.15 1z3kA10 LYS 52 H -0.09 0.24 0.19 -0.55 8.42 8.20 1z3kA10 LYS 52 HA 0.16 0.17 1.12 -0.75 4.32 5.01 1z3kA10 LYS 52 HB2 0.07 -0.04 0.00 -0.04 1.87 1.86 1z3kA10 LYS 52 HB3 0.04 0.05 0.09 -0.04 1.79 1.93 1z3kA10 LYS 52 HG2 0.06 0.01 -0.05 -0.04 1.46 1.44 1z3kA10 LYS 52 HG3 0.08 0.02 0.09 -0.04 1.46 1.61 1z3kA10 LYS 52 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1z3kA10 LYS 52 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.65 1z3kA10 LYS 52 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.92 1z3kA10 LYS 52 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 1z3kA10 VAL 53 H 0.17 0.68 0.38 -0.55 8.24 8.92 1z3kA10 VAL 53 HA 0.12 0.41 1.19 -0.75 4.13 5.10 1z3kA10 VAL 53 HB 0.25 -0.07 0.18 -0.04 2.12 2.44 1z3kA10 VAL 53 HG13 0.15 -0.04 -0.10 -0.04 0.97 0.94 1z3kA10 VAL 53 HG23 0.34 -0.07 -0.18 -0.04 0.95 1.00 1z3kA10 GLN 54 H 0.09 0.30 0.25 -0.55 8.47 8.57 1z3kA10 GLN 54 HA 0.07 0.17 1.04 -0.75 4.36 4.88 1z3kA10 GLN 54 HB2 0.05 -0.02 -0.09 -0.04 2.15 2.04 1z3kA10 GLN 54 HB3 0.05 0.01 0.01 -0.04 2.02 2.05 1z3kA10 GLN 54 HG2 0.04 0.03 -0.16 -0.04 2.40 2.27 1z3kA10 GLN 54 HG3 0.04 -0.05 0.05 -0.04 2.39 2.39 1z3kA10 GLN 54 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1z3kA10 GLN 54 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 1z3kA10 LEU 55 H 0.07 0.20 0.10 -0.55 8.37 8.19 1z3kA10 LEU 55 HA 0.22 0.17 0.84 -0.75 4.35 4.83 1z3kA10 LEU 55 HB2 0.23 0.03 -0.03 -0.04 1.64 1.83 1z3kA10 LEU 55 HB3 0.07 -0.01 0.17 -0.04 1.64 1.82 1z3kA10 LEU 55 HG 0.25 0.03 -0.11 -0.04 1.64 1.76 1z3kA10 LEU 55 HD13 0.08 -0.03 -0.05 -0.04 0.93 0.89 1z3kA10 LEU 55 HD23 0.22 0.00 -0.49 -0.04 0.89 0.58 1z3kA10 VAL 56 H 0.11 1.04 0.46 -0.55 8.24 9.30 1z3kA10 VAL 56 HA 0.05 0.11 0.91 -0.75 4.13 4.44 1z3kA10 VAL 56 HB 0.04 0.07 0.02 -0.04 2.12 2.21 1z3kA10 VAL 56 HG13 0.01 0.00 -0.21 -0.04 0.97 0.73 1z3kA10 VAL 56 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 1z3kA10 ASP 57 H 0.03 0.17 0.12 -0.55 8.40 8.17 1z3kA10 ASP 57 HA 0.02 0.03 0.31 -0.75 4.63 4.24 1z3kA10 ASP 57 HB2 0.01 -0.02 0.03 -0.04 2.71 2.69 1z3kA10 ASP 57 HB3 0.00 0.09 -0.06 -0.04 2.70 2.70 1z3kA10 ASN 58 H 0.06 0.04 -0.37 -0.55 8.53 7.72 1z3kA10 ASN 58 HA 0.07 -0.03 0.17 -0.75 4.76 4.22 1z3kA10 ASN 58 HB2 0.02 -0.08 -0.15 -0.04 2.88 2.63 1z3kA10 ASN 58 HB3 -0.00 0.27 0.12 -0.04 2.79 3.14 1z3kA10 ASN 58 HD21 0.06 -0.04 0.01 -0.04 7.03 7.02 1z3kA10 ASN 58 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 1z3kA10 VAL 59 H 0.07 0.24 -0.42 -0.55 8.24 7.58 1z3kA10 VAL 59 HA -0.13 0.08 0.75 -0.75 4.13 4.07 1z3kA10 VAL 59 HB -0.00 0.06 0.01 -0.04 2.12 2.14 1z3kA10 VAL 59 HG13 -0.05 -0.02 -0.38 -0.04 0.97 0.48 1z3kA10 VAL 59 HG23 -0.04 0.09 -0.24 -0.04 0.95 0.72 1z3kA10 TYR 60 H -0.19 0.20 0.19 -0.55 8.29 7.94 1z3kA10 TYR 60 HA 0.07 -0.04 0.57 -0.75 4.56 4.40 1z3kA10 TYR 60 HB2 0.07 0.09 0.22 -0.04 3.06 3.40 1z3kA10 TYR 60 HB3 0.07 -0.02 -0.04 -0.04 2.98 2.95 1z3kA10 TYR 60 HD2 0.05 -0.19 -0.46 -0.04 7.15 6.52 1z3kA10 TYR 60 HE2 0.05 -0.02 -0.14 -0.04 6.85 6.70 1z3kA10 CYS 61 H 0.17 0.49 0.25 -0.55 8.50 8.86 1z3kA10 CYS 61 HA 0.09 0.10 1.06 -0.75 4.58 5.08 1z3kA10 CYS 61 HB2 0.05 -0.05 0.16 -0.04 2.97 3.09 1z3kA10 CYS 61 HB3 0.07 -0.17 0.38 -0.04 2.97 3.22 1z3kA10 ILE 62 H 0.13 0.45 0.24 -0.55 8.25 8.52 1z3kA10 ILE 62 HA 0.15 0.10 0.95 -0.75 4.18 4.62 1z3kA10 ILE 62 HB 0.18 0.26 0.13 -0.04 1.89 2.42 1z3kA10 ILE 62 HG12 0.20 0.05 -0.18 -0.04 1.49 1.52 1z3kA10 ILE 62 HG13 0.13 -0.13 -0.22 -0.04 1.21 0.94 1z3kA10 ILE 62 HG23 0.39 -0.05 -0.19 -0.04 0.93 1.04 1z3kA10 ILE 62 HD13 0.15 -0.05 -0.36 -0.04 0.88 0.59 1z3kA10 GLY 63 H -0.27 0.28 0.11 -0.55 8.43 8.01 1z3kA10 GLY 63 HA2 -0.50 -0.01 0.43 -0.51 4.01 3.42 1z3kA10 GLY 63 HA3 -0.23 0.08 0.63 -0.51 4.01 3.99 1z3kA10 GLN 64 H -0.02 0.27 0.18 -0.55 8.47 8.36 1z3kA10 GLN 64 HA -0.01 0.18 0.79 -0.75 4.36 4.57 1z3kA10 GLN 64 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 1z3kA10 GLN 64 HB3 0.01 0.00 0.24 -0.04 2.02 2.23 1z3kA10 GLN 64 HG2 -0.00 0.05 -0.20 -0.04 2.40 2.21 1z3kA10 GLN 64 HG3 0.02 -0.02 -0.00 -0.04 2.39 2.34 1z3kA10 GLN 64 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 1z3kA10 GLN 64 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1z3kA10 ARG 65 H 0.02 0.27 -0.16 -0.55 8.46 8.04 1z3kA10 ARG 65 HA -0.04 0.11 0.53 -0.75 4.34 4.19 1z3kA10 ARG 65 HB2 0.08 0.01 -0.30 -0.04 1.90 1.65 1z3kA10 ARG 65 HB3 0.15 0.04 -0.07 -0.04 1.80 1.88 1z3kA10 ARG 65 HG2 0.04 0.00 0.02 -0.04 1.67 1.69 1z3kA10 ARG 65 HG3 -0.33 -0.05 0.13 -0.04 1.67 1.38 1z3kA10 ARG 65 HD2 -0.06 -0.02 0.08 -0.04 3.22 3.18 1z3kA10 ARG 65 HD3 -0.07 -0.04 0.19 -0.04 3.22 3.26 1z3kA10 ARG 66 H -0.24 0.20 0.14 -0.55 8.46 8.00 1z3kA10 ARG 66 HA -0.02 0.17 1.01 -0.75 4.34 4.74 1z3kA10 ARG 66 HB2 -0.16 -0.00 0.05 -0.04 1.90 1.75 1z3kA10 ARG 66 HB3 -0.05 0.08 -0.12 -0.04 1.80 1.67 1z3kA10 ARG 66 HG2 -0.08 -0.05 -0.08 -0.04 1.67 1.42 1z3kA10 ARG 66 HG3 -0.04 0.02 -0.09 -0.04 1.67 1.52 1z3kA10 ARG 66 HD2 0.01 0.02 -0.11 -0.04 3.22 3.09 1z3kA10 ARG 66 HD3 -0.00 0.15 -0.42 -0.04 3.22 2.91 1z3kA10 PHE 67 H 0.08 0.97 0.39 -0.55 8.34 9.23 1z3kA10 PHE 67 HA -0.08 0.16 0.84 -0.75 4.62 4.78 1z3kA10 PHE 67 HB2 -0.06 0.06 0.04 -0.04 3.15 3.15 1z3kA10 PHE 67 HB3 -0.25 -0.12 0.07 -0.04 3.06 2.72 1z3kA10 PHE 67 HD2 -0.10 -0.02 -0.02 -0.04 7.28 7.10 1z3kA10 PHE 67 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.31 1z3kA10 PHE 67 HZ -0.01 -0.00 -0.00 -0.04 7.32 7.26 1z3kA10 HIS 68 H -0.17 0.18 0.13 -0.55 8.41 8.01 1z3kA10 HIS 68 HA -0.27 0.10 0.65 -0.75 4.63 4.36 1z3kA10 HIS 68 HB2 -0.11 0.03 0.24 -0.04 3.26 3.38 1z3kA10 HIS 68 HB3 -0.07 0.06 0.15 -0.04 3.20 3.30 1z3kA10 HIS 68 HD2 0.08 0.04 0.08 -0.04 6.97 7.12 1z3kA10 HIS 68 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.66 1z3kA10 THR 69 H 0.09 0.52 -0.67 -0.55 8.28 7.68 1z3kA10 THR 69 HA 0.19 0.18 0.68 -0.75 4.39 4.69 1z3kA10 THR 69 HB -0.10 0.07 -0.32 -0.04 4.32 3.93 1z3kA10 THR 69 HG23 -0.02 -0.06 -0.19 -0.04 1.22 0.91 1z3kA10 MET 70 H 0.08 0.07 0.03 -0.55 8.47 8.11 1z3kA10 MET 70 HA -0.05 -0.02 0.29 -0.75 4.52 3.98 1z3kA10 MET 70 HB2 0.09 0.18 0.17 -0.04 2.15 2.55 1z3kA10 MET 70 HB3 -0.09 -0.03 -0.41 -0.04 2.03 1.47 1z3kA10 MET 70 HG2 -0.47 -0.04 -0.50 -0.04 2.63 1.58 1z3kA10 MET 70 HG3 0.07 0.07 -0.19 -0.04 2.56 2.47 1z3kA10 MET 70 HE3 -0.38 -0.05 -0.05 -0.04 2.10 1.58 1z3kA10 ASP 71 H -0.31 0.18 -0.00 -0.55 8.40 7.72 1z3kA10 ASP 71 HA -0.57 0.07 0.28 -0.75 4.63 3.66 1z3kA10 ASP 71 HB2 -1.59 0.03 -0.39 -0.04 2.71 0.71 1z3kA10 ASP 71 HB3 -0.44 0.16 0.24 -0.04 2.70 2.62 1z3kA10 GLU 72 H -0.15 0.01 -0.97 -0.55 8.60 6.95 1z3kA10 GLU 72 HA -0.09 0.32 0.83 -0.75 4.29 4.59 1z3kA10 GLU 72 HB2 -0.02 -0.06 -0.01 -0.04 2.09 1.96 1z3kA10 GLU 72 HB3 -0.02 0.06 0.07 -0.04 1.99 2.05 1z3kA10 GLU 72 HG2 -0.06 0.11 -0.06 -0.04 2.34 2.29 1z3kA10 GLU 72 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.33 1z3kA10 LEU 73 H -0.10 -0.06 -0.13 -0.55 8.37 7.53 1z3kA10 LEU 73 HA -0.06 0.21 0.47 -0.75 4.35 4.21 1z3kA10 LEU 73 HB2 -0.06 -0.11 0.02 -0.04 1.64 1.45 1z3kA10 LEU 73 HB3 -0.04 0.04 -0.04 -0.04 1.64 1.56 1z3kA10 LEU 73 HG -0.02 0.06 -0.31 -0.04 1.64 1.33 1z3kA10 LEU 73 HD13 -0.15 -0.02 -0.27 -0.04 0.93 0.44 1z3kA10 LEU 73 HD23 0.00 0.04 -0.33 -0.04 0.89 0.57 1z3kA10 VAL 74 H -0.14 0.11 -0.72 -0.55 8.24 6.94 1z3kA10 VAL 74 HA -0.16 0.12 0.55 -0.75 4.13 3.88 1z3kA10 VAL 74 HB -0.16 0.16 -0.12 -0.04 2.12 1.97 1z3kA10 VAL 74 HG13 -0.30 0.07 -0.01 -0.04 0.97 0.69 1z3kA10 VAL 74 HG23 -0.25 -0.06 -0.15 -0.04 0.95 0.45 1z3kA10 GLU 75 H -0.08 0.09 -0.47 -0.55 8.60 7.60 1z3kA10 GLU 75 HA -0.09 0.30 0.74 -0.75 4.29 4.49 1z3kA10 GLU 75 HB2 -0.07 -0.01 0.04 -0.04 2.09 2.01 1z3kA10 GLU 75 HB3 -0.01 0.07 0.07 -0.04 1.99 2.08 1z3kA10 GLU 75 HG2 -0.20 0.02 0.06 -0.04 2.34 2.18 1z3kA10 GLU 75 HG3 -0.08 0.01 0.05 -0.04 2.34 2.28 1z3kA10 HIS 76 H -0.05 -0.08 -0.19 -0.55 8.41 7.55 1z3kA10 HIS 76 HA -0.39 0.27 0.75 -0.75 4.63 4.50 1z3kA10 HIS 76 HB2 -0.19 -0.05 -0.04 -0.04 3.26 2.94 1z3kA10 HIS 76 HB3 -0.37 0.02 0.03 -0.04 3.20 2.84 1z3kA10 HIS 76 HD2 -0.23 0.00 0.02 -0.04 6.97 6.71 1z3kA10 HIS 76 HE1 -0.06 -0.02 -0.05 -0.04 7.75 7.59 1z3kA10 TYR 77 H -0.00 0.04 -0.27 -0.55 8.29 7.50 1z3kA10 TYR 77 HA -0.07 0.09 0.39 -0.75 4.56 4.22 1z3kA10 TYR 77 HB2 -0.03 0.02 0.16 -0.04 3.06 3.17 1z3kA10 TYR 77 HB3 -0.01 -0.12 -0.00 -0.04 2.98 2.81 1z3kA10 TYR 77 HD2 -0.03 0.03 -0.14 -0.04 7.15 6.97 1z3kA10 TYR 77 HE2 -0.05 -0.01 -0.08 -0.04 6.85 6.67 1z3kA10 LYS 78 H -0.07 -0.05 -0.04 -0.55 8.42 7.71 1z3kA10 LYS 78 HA -0.15 0.21 0.30 -0.75 4.32 3.93 1z3kA10 LYS 78 HB2 -0.10 -0.11 0.06 -0.04 1.87 1.68 1z3kA10 LYS 78 HB3 -0.18 0.04 0.09 -0.04 1.79 1.70 1z3kA10 LYS 78 HG2 -0.09 -0.01 -0.10 -0.04 1.46 1.21 1z3kA10 LYS 78 HG3 -0.06 -0.13 -0.08 -0.04 1.46 1.15 1z3kA10 LYS 78 HD2 -0.09 0.01 -0.04 -0.04 1.69 1.53 1z3kA10 LYS 78 HD3 -0.13 0.10 -0.08 -0.04 1.68 1.54 1z3kA10 LYS 78 HE2 -0.02 -0.10 -0.09 -0.04 2.99 2.73 1z3kA10 LYS 78 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.95 1z3kA10 LYS 79 H -0.24 0.03 -0.03 -0.55 8.42 7.63 1z3kA10 LYS 79 HA -0.32 0.25 0.57 -0.75 4.32 4.07 1z3kA10 LYS 79 HB2 -0.53 -0.07 0.13 -0.04 1.87 1.35 1z3kA10 LYS 79 HB3 -1.07 0.06 0.09 -0.04 1.79 0.83 1z3kA10 LYS 79 HG2 -3.05 0.03 0.01 -0.04 1.46 -1.59 1z3kA10 LYS 79 HG3 -0.80 0.09 -0.06 -0.04 1.46 0.65 1z3kA10 LYS 79 HD2 -0.43 -0.10 -0.01 -0.04 1.69 1.12 1z3kA10 LYS 79 HD3 -0.52 -0.08 -0.00 -0.04 1.68 1.04 1z3kA10 LYS 79 HE2 -0.92 -0.05 -0.03 -0.04 2.99 1.95 1z3kA10 LYS 79 HE3 -0.46 0.04 0.02 -0.04 2.99 2.55 1z3kA10 ALA 80 H -0.04 0.78 -0.40 -0.55 8.40 8.19 1z3kA10 ALA 80 HA 0.19 0.18 0.65 -0.75 4.34 4.60 1z3kA10 ALA 80 HB3 0.10 0.00 -0.18 -0.04 1.41 1.29 1z3kA10 PRO 81 HA 0.05 0.12 0.28 -0.51 4.44 4.38 1z3kA10 PRO 81 HB2 0.22 0.02 0.11 -0.04 2.28 2.58 1z3kA10 PRO 81 HB3 0.14 0.01 0.06 -0.04 2.02 2.19 1z3kA10 PRO 81 HG2 0.39 0.04 -0.19 -0.04 2.03 2.22 1z3kA10 PRO 81 HG3 0.27 0.03 -0.02 -0.04 2.03 2.27 1z3kA10 PRO 81 HD2 0.58 0.03 0.02 -0.04 3.68 4.27 1z3kA10 PRO 81 HD3 0.20 0.14 0.04 -0.04 3.65 3.99 1z3kA10 ILE 82 H 0.02 0.08 -1.57 -0.55 8.25 6.23 1z3kA10 ILE 82 HA 0.09 0.30 0.49 -0.75 4.18 4.30 1z3kA10 ILE 82 HB -0.02 0.10 0.15 -0.04 1.89 2.07 1z3kA10 ILE 82 HG12 0.09 -0.14 -0.19 -0.04 1.49 1.21 1z3kA10 ILE 82 HG13 0.11 0.04 -0.05 -0.04 1.21 1.27 1z3kA10 ILE 82 HG23 -0.19 -0.07 0.01 -0.04 0.93 0.64 1z3kA10 ILE 82 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.88 1z3kA10 PHE 83 H 0.16 0.21 0.42 -0.55 8.34 8.57 1z3kA10 PHE 83 HA -0.00 0.18 0.88 -0.75 4.62 4.92 1z3kA10 PHE 83 HB2 0.03 0.07 0.08 -0.04 3.15 3.29 1z3kA10 PHE 83 HB3 0.01 -0.05 -0.07 -0.04 3.06 2.91 1z3kA10 PHE 83 HD2 0.02 0.04 0.02 -0.04 7.28 7.31 1z3kA10 PHE 83 HE2 0.02 -0.04 -0.02 -0.04 7.38 7.30 1z3kA10 PHE 83 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 1z3kA10 THR 84 H 0.25 0.23 0.19 -0.55 8.28 8.40 1z3kA10 THR 84 HA 0.04 0.32 1.06 -0.75 4.39 5.06 1z3kA10 THR 84 HB 0.01 -0.03 -0.01 -0.04 4.32 4.25 1z3kA10 THR 84 HG23 -0.04 0.04 -0.08 -0.04 1.22 1.10 1z3kA10 SER 85 H 0.02 0.83 0.35 -0.55 8.46 9.12 1z3kA10 SER 85 HA 0.02 0.21 1.01 -0.75 4.49 4.98 1z3kA10 SER 85 HB2 0.01 0.10 -0.02 -0.04 3.95 3.99 1z3kA10 SER 85 HB3 0.03 -0.22 0.17 -0.04 3.93 3.87 1z3kA10 GLU 86 H 0.02 0.21 0.15 -0.55 8.60 8.45 1z3kA10 GLU 86 HA 0.01 0.11 0.32 -0.75 4.29 3.98 1z3kA10 GLU 86 HB2 0.02 -0.02 0.18 -0.04 2.09 2.23 1z3kA10 GLU 86 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 1z3kA10 GLU 86 HG2 0.00 0.02 0.06 -0.04 2.34 2.38 1z3kA10 GLU 86 HG3 0.00 0.01 0.04 -0.04 2.34 2.36 1z3kA10 HIS 87 H 0.11 0.03 -0.20 -0.55 8.41 7.81 1z3kA10 HIS 87 HA -0.01 0.07 0.34 -0.75 4.63 4.28 1z3kA10 HIS 87 HB2 -0.01 -0.03 0.08 -0.04 3.26 3.27 1z3kA10 HIS 87 HB3 -0.01 -0.05 -0.05 -0.04 3.20 3.04 1z3kA10 HIS 87 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 1z3kA10 HIS 87 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.71 1z3kA10 GLY 88 H 0.08 0.30 -0.43 -0.55 8.43 7.84 1z3kA10 GLY 88 HA2 0.02 0.06 0.23 -0.51 4.01 3.80 1z3kA10 GLY 88 HA3 0.06 0.18 0.94 -0.51 4.01 4.68 1z3kA10 GLU 89 H 0.05 0.06 0.19 -0.55 8.60 8.35 1z3kA10 GLU 89 HA 0.02 0.18 0.81 -0.75 4.29 4.55 1z3kA10 GLU 89 HB2 -0.00 0.05 0.05 -0.04 2.09 2.14 1z3kA10 GLU 89 HB3 0.01 -0.07 0.09 -0.04 1.99 1.97 1z3kA10 GLU 89 HG2 -0.00 0.00 -0.07 -0.04 2.34 2.23 1z3kA10 GLU 89 HG3 0.03 -0.15 -0.12 -0.04 2.34 2.05 1z3kA10 LYS 90 H 0.05 0.19 0.20 -0.55 8.42 8.30 1z3kA10 LYS 90 HA 0.02 0.25 1.11 -0.75 4.32 4.95 1z3kA10 LYS 90 HB2 0.06 -0.01 0.06 -0.04 1.87 1.94 1z3kA10 LYS 90 HB3 -0.01 -0.01 -0.14 -0.04 1.79 1.59 1z3kA10 LYS 90 HG2 -0.35 0.02 -0.12 -0.04 1.46 0.97 1z3kA10 LYS 90 HG3 -0.10 0.06 -0.26 -0.04 1.46 1.13 1z3kA10 LYS 90 HD2 -0.06 0.08 -0.24 -0.04 1.69 1.43 1z3kA10 LYS 90 HD3 -0.18 -0.01 -0.08 -0.04 1.68 1.37 1z3kA10 LYS 90 HE2 -0.13 -0.01 -0.13 -0.04 2.99 2.68 1z3kA10 LYS 90 HE3 -0.11 0.02 -0.08 -0.04 2.99 2.78 1z3kA10 LEU 91 H 0.10 0.80 0.23 -0.55 8.37 8.95 1z3kA10 LEU 91 HA 0.11 0.16 0.94 -0.75 4.35 4.80 1z3kA10 LEU 91 HB2 0.13 0.00 0.05 -0.04 1.64 1.78 1z3kA10 LEU 91 HB3 0.17 -0.34 0.39 -0.04 1.64 1.82 1z3kA10 LEU 91 HG 0.10 -0.02 -0.03 -0.04 1.64 1.65 1z3kA10 LEU 91 HD13 0.20 0.00 -0.18 -0.04 0.93 0.92 1z3kA10 LEU 91 HD23 0.02 0.01 -0.02 -0.04 0.89 0.85 1z3kA10 TYR 92 H 0.22 0.28 -0.02 -0.55 8.29 8.22 1z3kA10 TYR 92 HA 0.02 0.15 0.65 -0.75 4.56 4.61 1z3kA10 TYR 92 HB2 -0.18 0.02 -0.06 -0.04 3.06 2.80 1z3kA10 TYR 92 HB3 -0.20 0.06 -0.34 -0.04 2.98 2.46 1z3kA10 TYR 92 HD2 -0.06 -0.01 -0.33 -0.04 7.15 6.71 1z3kA10 TYR 92 HE2 -0.05 0.02 -0.06 -0.04 6.85 6.72 1z3kA10 LEU 93 H 0.06 0.18 -0.03 -0.55 8.37 8.04 1z3kA10 LEU 93 HA 0.16 0.10 0.63 -0.75 4.35 4.48 1z3kA10 LEU 93 HB2 -0.22 0.16 0.23 -0.04 1.64 1.76 1z3kA10 LEU 93 HB3 -0.59 -0.03 -0.07 -0.04 1.64 0.90 1z3kA10 LEU 93 HG -0.28 -0.08 -0.20 -0.04 1.64 1.04 1z3kA10 LEU 93 HD13 -0.24 -0.02 -0.08 -0.04 0.93 0.54 1z3kA10 LEU 93 HD23 -1.99 -0.01 -0.24 -0.04 0.89 -1.39 1z3kA10 VAL 94 H -0.51 0.23 -0.20 -0.55 8.24 7.21 1z3kA10 VAL 94 HA -0.06 0.06 0.34 -0.75 4.13 3.72 1z3kA10 VAL 94 HB -0.37 -0.03 0.07 -0.04 2.12 1.74 1z3kA10 VAL 94 HG13 -0.36 0.00 0.20 -0.04 0.97 0.77 1z3kA10 VAL 94 HG23 -0.12 0.02 -0.03 -0.04 0.95 0.78 1z3kA10 ARG 95 H -0.18 0.17 0.21 -0.55 8.46 8.10 1z3kA10 ARG 95 HA -0.10 0.13 0.45 -0.75 4.34 4.06 1z3kA10 ARG 95 HB2 -0.31 -0.06 -0.25 -0.04 1.90 1.23 1z3kA10 ARG 95 HB3 -0.42 0.05 0.07 -0.04 1.80 1.47 1z3kA10 ARG 95 HG2 -0.07 -0.13 0.10 -0.04 1.67 1.53 1z3kA10 ARG 95 HG3 -0.10 0.14 0.36 -0.04 1.67 2.03 1z3kA10 ARG 95 HD2 -0.10 0.26 0.04 -0.04 3.22 3.37 1z3kA10 ARG 95 HD3 -0.21 -0.07 -0.08 -0.04 3.22 2.81 1z3kA10 ALA 96 H -0.09 0.11 0.17 -0.55 8.40 8.04 1z3kA10 ALA 96 HA -0.05 0.03 0.50 -0.75 4.34 4.07 1z3kA10 ALA 96 HB3 0.13 0.00 0.15 -0.04 1.41 1.66 1z3kA10 LEU 97 H -0.07 0.15 0.17 -0.55 8.37 8.09 1z3kA10 LEU 97 HA -0.04 0.08 0.45 -0.75 4.35 4.09 1z3kA10 LEU 97 HB2 0.12 -0.03 -0.40 -0.04 1.64 1.29 1z3kA10 LEU 97 HB3 0.02 -0.02 0.22 -0.04 1.64 1.81 1z3kA10 LEU 97 HG 0.15 -0.04 -0.01 -0.04 1.64 1.70 1z3kA10 LEU 97 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.84 1z3kA10 LEU 97 HD23 0.03 0.00 0.11 -0.04 0.89 0.99 1z3kA10 GLN 98 H -0.61 0.68 0.15 -0.55 8.47 8.14 1z3kA10 GLN 98 HA -0.20 0.23 0.69 -0.75 4.36 4.32 1z3kA10 GLN 98 HB2 -0.17 -0.02 -0.01 -0.04 2.15 1.92 1z3kA10 GLN 98 HB3 -0.53 0.00 0.03 -0.04 2.02 1.49 1z3kA10 GLN 98 HG2 -0.04 -0.02 -0.00 -0.04 2.40 2.30 1z3kA10 GLN 98 HG3 -0.10 0.03 0.03 -0.04 2.39 2.31 1z3kA10 GLN 98 HE21 -0.04 0.10 -0.41 -0.04 6.97 6.58 1z3kA10 GLN 98 HE22 0.04 -0.02 -0.10 -0.04 7.69 7.57