============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 24 0.900 2.292 14.068 2.602 -99.200 -91.000 HIS 28 0.900 5.201 9.423 16.348 -99.200 -91.000 PHE 34 1.000 1.360 3.694 4.470 -99.200 -91.000 PHE 45 1.000 -2.069 -8.503 -3.951 -99.200 -91.000 HIS 53 0.900 5.727 -13.890 14.903 -99.200 -91.000 HIS 57 0.900 8.534 -25.419 14.106 -99.200 -91.000 HIS 58 0.900 12.030 -30.283 19.815 -99.200 -91.000 HIS 59 0.900 8.839 -30.400 13.879 -99.200 -91.000 HIS 60 0.900 12.944 -28.298 10.793 -99.200 -91.000 HIS 61 0.900 18.663 -33.639 13.314 -99.200 -91.000 HIS 62 0.900 17.431 -32.923 6.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bzbA4 MET 1 HA 0.01 -0.02 0.11 -0.75 4.52 3.86 2bzbA4 MET 1 HB2 0.01 0.01 0.01 -0.04 2.15 2.14 2bzbA4 MET 1 HB3 0.01 -0.19 0.12 -0.04 2.03 1.93 2bzbA4 MET 1 HG2 0.01 0.01 0.02 -0.04 2.63 2.63 2bzbA4 MET 1 HG3 0.01 0.01 0.04 -0.04 2.56 2.57 2bzbA4 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 2bzbA4 GLU 2 H 0.01 0.07 0.03 -0.55 8.60 8.17 2bzbA4 GLU 2 HA 0.01 -0.00 0.41 -0.75 4.29 3.96 2bzbA4 GLU 2 HB2 0.01 0.08 -0.21 -0.04 2.09 1.93 2bzbA4 GLU 2 HB3 0.01 0.12 0.23 -0.04 1.99 2.31 2bzbA4 GLU 2 HG2 0.01 0.05 0.10 -0.04 2.34 2.46 2bzbA4 GLU 2 HG3 0.01 0.10 0.04 -0.04 2.34 2.45 2bzbA4 MET 3 H 0.01 0.18 0.18 -0.55 8.47 8.30 2bzbA4 MET 3 HA 0.01 0.19 0.47 -0.75 4.52 4.43 2bzbA4 MET 3 HB2 0.01 0.06 0.09 -0.04 2.15 2.27 2bzbA4 MET 3 HB3 0.01 0.05 0.09 -0.04 2.03 2.15 2bzbA4 MET 3 HG2 0.02 -0.06 0.14 -0.04 2.63 2.68 2bzbA4 MET 3 HG3 0.02 0.02 -0.07 -0.04 2.56 2.49 2bzbA4 MET 3 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 2bzbA4 GLY 4 H 0.02 0.08 -0.02 -0.55 8.43 7.96 2bzbA4 GLY 4 HA2 0.02 0.14 0.32 -0.51 4.01 3.98 2bzbA4 GLY 4 HA3 0.02 0.14 0.54 -0.51 4.01 4.20 2bzbA4 GLN 5 H 0.01 0.07 -0.16 -0.55 8.47 7.85 2bzbA4 GLN 5 HA 0.01 0.05 0.49 -0.75 4.36 4.15 2bzbA4 GLN 5 HB2 0.01 0.33 0.16 -0.04 2.15 2.61 2bzbA4 GLN 5 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2bzbA4 GLN 5 HG2 0.01 -0.14 0.04 -0.04 2.40 2.27 2bzbA4 GLN 5 HG3 0.01 0.10 0.04 -0.04 2.39 2.50 2bzbA4 GLN 5 HE21 0.01 0.07 0.02 -0.04 6.97 7.03 2bzbA4 GLN 5 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2bzbA4 LEU 6 H 0.01 0.08 -0.67 -0.55 8.37 7.24 2bzbA4 LEU 6 HA 0.01 0.11 0.51 -0.75 4.35 4.22 2bzbA4 LEU 6 HB2 0.01 0.17 0.08 -0.04 1.64 1.85 2bzbA4 LEU 6 HB3 0.01 0.17 0.20 -0.04 1.64 1.99 2bzbA4 LEU 6 HG 0.01 -0.01 -0.02 -0.04 1.64 1.58 2bzbA4 LEU 6 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 2bzbA4 LEU 6 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2bzbA4 LYS 7 H 0.01 0.46 -0.13 -0.55 8.42 8.21 2bzbA4 LYS 7 HA 0.01 0.04 0.43 -0.75 4.32 4.05 2bzbA4 LYS 7 HB2 0.02 0.13 0.21 -0.04 1.87 2.20 2bzbA4 LYS 7 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.70 2bzbA4 LYS 7 HG2 0.02 0.06 0.03 -0.04 1.46 1.53 2bzbA4 LYS 7 HG3 0.02 -0.10 0.02 -0.04 1.46 1.36 2bzbA4 LYS 7 HD2 0.02 -0.03 0.09 -0.04 1.69 1.72 2bzbA4 LYS 7 HD3 0.02 0.04 0.00 -0.04 1.68 1.70 2bzbA4 LYS 7 HE2 0.03 -0.21 0.03 -0.04 2.99 2.80 2bzbA4 LYS 7 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 2bzbA4 ASN 8 H 0.01 0.51 -0.23 -0.55 8.53 8.28 2bzbA4 ASN 8 HA 0.01 0.01 0.40 -0.75 4.76 4.42 2bzbA4 ASN 8 HB2 0.01 0.05 0.11 -0.04 2.88 3.01 2bzbA4 ASN 8 HB3 0.01 0.19 0.17 -0.04 2.79 3.11 2bzbA4 ASN 8 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 2bzbA4 ASN 8 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 2bzbA4 LYS 9 H 0.01 0.55 -0.27 -0.55 8.42 8.16 2bzbA4 LYS 9 HA 0.01 0.01 0.51 -0.75 4.32 4.09 2bzbA4 LYS 9 HB2 0.01 0.14 0.18 -0.04 1.87 2.16 2bzbA4 LYS 9 HB3 0.01 -0.07 0.04 -0.04 1.79 1.73 2bzbA4 LYS 9 HG2 0.01 -0.08 0.04 -0.04 1.46 1.39 2bzbA4 LYS 9 HG3 0.01 0.23 0.11 -0.04 1.46 1.77 2bzbA4 LYS 9 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 2bzbA4 LYS 9 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 2bzbA4 LYS 9 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2bzbA4 LYS 9 HE3 0.01 -0.06 0.00 -0.04 2.99 2.90 2bzbA4 ILE 10 H 0.01 0.57 -0.17 -0.55 8.25 8.11 2bzbA4 ILE 10 HA 0.00 0.02 0.48 -0.75 4.18 3.92 2bzbA4 ILE 10 HB 0.01 0.09 0.21 -0.04 1.89 2.15 2bzbA4 ILE 10 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 2bzbA4 ILE 10 HG13 0.01 0.29 0.03 -0.04 1.21 1.50 2bzbA4 ILE 10 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.76 2bzbA4 ILE 10 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.76 2bzbA4 GLU 11 H 0.01 0.70 -0.11 -0.55 8.60 8.66 2bzbA4 GLU 11 HA 0.00 -0.01 0.39 -0.75 4.29 3.92 2bzbA4 GLU 11 HB2 0.01 0.18 0.20 -0.04 2.09 2.44 2bzbA4 GLU 11 HB3 0.01 -0.05 0.03 -0.04 1.99 1.93 2bzbA4 GLU 11 HG2 0.01 0.27 0.09 -0.04 2.34 2.67 2bzbA4 GLU 11 HG3 0.01 -0.05 0.00 -0.04 2.34 2.26 2bzbA4 ASN 12 H 0.01 0.57 -0.13 -0.55 8.53 8.44 2bzbA4 ASN 12 HA 0.01 -0.00 0.39 -0.75 4.76 4.40 2bzbA4 ASN 12 HB2 0.01 0.12 0.24 -0.04 2.88 3.21 2bzbA4 ASN 12 HB3 0.01 -0.03 0.00 -0.04 2.79 2.73 2bzbA4 ASN 12 HD21 0.01 0.57 0.11 -0.04 7.03 7.68 2bzbA4 ASN 12 HD22 0.01 -0.07 0.00 -0.04 7.74 7.64 2bzbA4 LYS 13 H 0.01 0.81 -0.06 -0.55 8.42 8.63 2bzbA4 LYS 13 HA 0.01 0.00 0.37 -0.75 4.32 3.95 2bzbA4 LYS 13 HB2 0.01 0.10 0.13 -0.04 1.87 2.06 2bzbA4 LYS 13 HB3 0.00 0.04 0.11 -0.04 1.79 1.91 2bzbA4 LYS 13 HG2 0.00 0.00 -0.01 -0.04 1.46 1.42 2bzbA4 LYS 13 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.35 2bzbA4 LYS 13 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 2bzbA4 LYS 13 HD3 0.01 -0.05 0.08 -0.04 1.68 1.68 2bzbA4 LYS 13 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2bzbA4 LYS 13 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2bzbA4 LYS 14 H 0.01 0.67 -0.12 -0.55 8.42 8.42 2bzbA4 LYS 14 HA 0.02 0.00 0.47 -0.75 4.32 4.06 2bzbA4 LYS 14 HB2 -0.01 0.08 0.14 -0.04 1.87 2.04 2bzbA4 LYS 14 HB3 0.00 0.22 0.24 -0.04 1.79 2.21 2bzbA4 LYS 14 HG2 -0.01 -0.04 -0.17 -0.04 1.46 1.19 2bzbA4 LYS 14 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.34 2bzbA4 LYS 14 HD2 -0.05 -0.04 -0.09 -0.04 1.69 1.47 2bzbA4 LYS 14 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.57 2bzbA4 LYS 14 HE2 -0.00 0.13 0.11 -0.04 2.99 3.18 2bzbA4 LYS 14 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2bzbA4 LYS 15 H 0.02 0.66 -0.10 -0.55 8.42 8.44 2bzbA4 LYS 15 HA 0.04 -0.05 0.43 -0.75 4.32 3.99 2bzbA4 LYS 15 HB2 0.02 0.17 0.22 -0.04 1.87 2.23 2bzbA4 LYS 15 HB3 0.02 -0.07 0.03 -0.04 1.79 1.74 2bzbA4 LYS 15 HG2 0.02 -0.08 0.04 -0.04 1.46 1.40 2bzbA4 LYS 15 HG3 0.01 0.06 0.09 -0.04 1.46 1.58 2bzbA4 LYS 15 HD2 0.01 0.06 -0.23 -0.04 1.69 1.49 2bzbA4 LYS 15 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2bzbA4 LYS 15 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2bzbA4 LYS 15 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 2bzbA4 GLU 16 H 0.02 0.65 -0.14 -0.55 8.60 8.58 2bzbA4 GLU 16 HA 0.02 -0.01 0.45 -0.75 4.29 3.99 2bzbA4 GLU 16 HB2 0.01 0.19 0.22 -0.04 2.09 2.47 2bzbA4 GLU 16 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 2bzbA4 GLU 16 HG2 0.01 0.26 0.04 -0.04 2.34 2.61 2bzbA4 GLU 16 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.25 2bzbA4 LEU 17 H 0.03 0.52 -0.26 -0.55 8.37 8.12 2bzbA4 LEU 17 HA 0.03 0.03 0.52 -0.75 4.35 4.17 2bzbA4 LEU 17 HB2 0.04 -0.01 0.12 -0.04 1.64 1.74 2bzbA4 LEU 17 HB3 0.06 0.21 0.27 -0.04 1.64 2.13 2bzbA4 LEU 17 HG 0.09 -0.01 0.01 -0.04 1.64 1.68 2bzbA4 LEU 17 HD13 0.28 0.00 -0.18 -0.04 0.93 1.00 2bzbA4 LEU 17 HD23 0.04 -0.04 0.00 -0.04 0.89 0.84 2bzbA4 ILE 18 H 0.09 0.62 -0.02 -0.55 8.25 8.39 2bzbA4 ILE 18 HA 0.17 -0.02 0.34 -0.75 4.18 3.92 2bzbA4 ILE 18 HB 0.08 0.11 0.16 -0.04 1.89 2.20 2bzbA4 ILE 18 HG12 0.32 -0.07 0.00 -0.04 1.49 1.70 2bzbA4 ILE 18 HG13 0.13 0.43 0.06 -0.04 1.21 1.79 2bzbA4 ILE 18 HG23 0.18 -0.02 -0.01 -0.04 0.93 1.03 2bzbA4 ILE 18 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.80 2bzbA4 GLN 19 H 0.03 0.68 -0.19 -0.55 8.47 8.45 2bzbA4 GLN 19 HA -0.00 -0.03 0.40 -0.75 4.36 3.97 2bzbA4 GLN 19 HB2 0.01 0.22 0.16 -0.04 2.15 2.50 2bzbA4 GLN 19 HB3 0.00 -0.06 0.05 -0.04 2.02 1.98 2bzbA4 GLN 19 HG2 0.01 -0.08 0.03 -0.04 2.40 2.32 2bzbA4 GLN 19 HG3 0.02 0.21 0.10 -0.04 2.39 2.68 2bzbA4 GLN 19 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 2bzbA4 GLN 19 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.60 2bzbA4 LEU 20 H 0.01 0.38 -0.32 -0.55 8.37 7.88 2bzbA4 LEU 20 HA -0.00 0.02 0.45 -0.75 4.35 4.07 2bzbA4 LEU 20 HB2 -0.01 0.11 0.23 -0.04 1.64 1.94 2bzbA4 LEU 20 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 2bzbA4 LEU 20 HG 0.01 0.34 0.15 -0.04 1.64 2.09 2bzbA4 LEU 20 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2bzbA4 LEU 20 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 2bzbA4 VAL 21 H -0.05 0.70 0.09 -0.55 8.24 8.43 2bzbA4 VAL 21 HA -0.09 0.09 0.68 -0.75 4.13 4.06 2bzbA4 VAL 21 HB -0.22 -0.00 0.08 -0.04 2.12 1.94 2bzbA4 VAL 21 HG13 -0.36 0.09 0.02 -0.04 0.97 0.68 2bzbA4 VAL 21 HG23 -0.47 -0.02 -0.03 -0.04 0.95 0.38 2bzbA4 ALA 22 H -0.07 0.67 -0.19 -0.55 8.40 8.26 2bzbA4 ALA 22 HA -0.08 -0.08 0.45 -0.75 4.34 3.88 2bzbA4 ALA 22 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 2bzbA4 ARG 23 H -0.02 0.63 -0.05 -0.55 8.46 8.47 2bzbA4 ARG 23 HA -0.04 0.01 0.31 -0.75 4.34 3.87 2bzbA4 ARG 23 HB2 -0.02 -0.05 0.09 -0.04 1.90 1.88 2bzbA4 ARG 23 HB3 -0.02 -0.02 0.13 -0.04 1.80 1.85 2bzbA4 ARG 23 HG2 -0.01 0.20 0.29 -0.04 1.67 2.11 2bzbA4 ARG 23 HG3 0.01 0.08 -0.06 -0.04 1.67 1.65 2bzbA4 ARG 23 HD2 -0.00 -0.05 -0.00 -0.04 3.22 3.12 2bzbA4 ARG 23 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.15 2bzbA4 HIS 24 H 0.05 0.21 -0.76 -0.55 8.41 7.36 2bzbA4 HIS 24 HA -0.04 0.01 0.48 -0.75 4.63 4.32 2bzbA4 HIS 24 HB2 -0.07 0.00 0.15 -0.04 3.26 3.31 2bzbA4 HIS 24 HB3 -0.09 0.36 0.17 -0.04 3.20 3.60 2bzbA4 HIS 24 HD2 -0.04 -0.01 0.05 -0.04 6.97 6.93 2bzbA4 HIS 24 HE1 -0.04 -0.04 -0.05 -0.04 7.75 7.57 2bzbA4 GLY 25 H -0.03 0.47 -0.15 -0.55 8.43 8.18 2bzbA4 GLY 25 HA2 -0.17 0.10 0.68 -0.51 4.01 4.10 2bzbA4 GLY 25 HA3 -0.09 0.02 0.27 -0.51 4.01 3.69 2bzbA4 LEU 26 H -0.01 0.19 0.24 -0.55 8.37 8.24 2bzbA4 LEU 26 HA -0.02 -0.04 0.57 -0.75 4.35 4.11 2bzbA4 LEU 26 HB2 -0.06 0.10 0.23 -0.04 1.64 1.86 2bzbA4 LEU 26 HB3 -0.05 -0.04 0.00 -0.04 1.64 1.51 2bzbA4 LEU 26 HG -0.04 -0.07 0.03 -0.04 1.64 1.51 2bzbA4 LEU 26 HD13 -0.02 0.11 -0.01 -0.04 0.93 0.97 2bzbA4 LEU 26 HD23 -0.20 -0.03 -0.19 -0.04 0.89 0.43 2bzbA4 ASP 27 H -0.01 0.03 0.22 -0.55 8.40 8.09 2bzbA4 ASP 27 HA -0.02 0.27 0.65 -0.75 4.63 4.78 2bzbA4 ASP 27 HB2 0.03 -0.24 0.07 -0.04 2.71 2.52 2bzbA4 ASP 27 HB3 0.06 -0.04 0.21 -0.04 2.70 2.88 2bzbA4 HIS 28 H 0.16 0.22 0.18 -0.55 8.41 8.42 2bzbA4 HIS 28 HA 0.02 0.16 0.38 -0.75 4.63 4.44 2bzbA4 HIS 28 HB2 0.01 -0.01 0.16 -0.04 3.26 3.37 2bzbA4 HIS 28 HB3 0.01 0.04 0.04 -0.04 3.20 3.25 2bzbA4 HIS 28 HD2 0.00 -0.02 0.08 -0.04 6.97 6.99 2bzbA4 HIS 28 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 2bzbA4 ASP 29 H 0.10 0.11 -0.07 -0.55 8.40 7.99 2bzbA4 ASP 29 HA 0.06 0.12 0.39 -0.75 4.63 4.45 2bzbA4 ASP 29 HB2 0.04 0.07 0.07 -0.04 2.71 2.84 2bzbA4 ASP 29 HB3 0.05 0.04 0.11 -0.04 2.70 2.85 2bzbA4 LYS 30 H 0.04 0.03 -0.40 -0.55 8.42 7.53 2bzbA4 LYS 30 HA 0.05 0.07 0.31 -0.75 4.32 4.00 2bzbA4 LYS 30 HB2 -0.00 0.21 0.14 -0.04 1.87 2.18 2bzbA4 LYS 30 HB3 0.00 0.07 0.05 -0.04 1.79 1.87 2bzbA4 LYS 30 HG2 0.02 -0.11 0.10 -0.04 1.46 1.43 2bzbA4 LYS 30 HG3 0.00 0.01 0.14 -0.04 1.46 1.58 2bzbA4 LYS 30 HD2 0.02 0.07 0.03 -0.04 1.69 1.77 2bzbA4 LYS 30 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.60 2bzbA4 LYS 30 HE2 0.01 0.07 0.03 -0.04 2.99 3.06 2bzbA4 LYS 30 HE3 0.02 0.04 -0.00 -0.04 2.99 3.01 2bzbA4 VAL 31 H 0.02 0.45 -0.23 -0.55 8.24 7.93 2bzbA4 VAL 31 HA 0.09 0.04 0.36 -0.75 4.13 3.86 2bzbA4 VAL 31 HB 0.01 0.08 0.13 -0.04 2.12 2.29 2bzbA4 VAL 31 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.89 2bzbA4 VAL 31 HG23 -0.07 0.09 -0.05 -0.04 0.95 0.87 2bzbA4 LEU 32 H 0.07 0.51 -0.19 -0.55 8.37 8.21 2bzbA4 LEU 32 HA 0.05 0.02 0.43 -0.75 4.35 4.09 2bzbA4 LEU 32 HB2 0.05 0.10 0.20 -0.04 1.64 1.96 2bzbA4 LEU 32 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 2bzbA4 LEU 32 HG 0.08 0.37 0.09 -0.04 1.64 2.13 2bzbA4 LEU 32 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.87 2bzbA4 LEU 32 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.87 2bzbA4 LEU 33 H 0.07 0.62 -0.06 -0.55 8.37 8.46 2bzbA4 LEU 33 HA 0.04 0.01 0.33 -0.75 4.35 3.97 2bzbA4 LEU 33 HB2 0.08 0.06 0.12 -0.04 1.64 1.86 2bzbA4 LEU 33 HB3 0.05 -0.03 0.04 -0.04 1.64 1.66 2bzbA4 LEU 33 HG 0.05 0.40 0.13 -0.04 1.64 2.18 2bzbA4 LEU 33 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.83 2bzbA4 LEU 33 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 2bzbA4 PHE 34 H 0.19 0.65 -0.13 -0.55 8.34 8.49 2bzbA4 PHE 34 HA 0.00 0.02 0.47 -0.75 4.62 4.36 2bzbA4 PHE 34 HB2 -0.00 0.00 0.10 -0.04 3.15 3.21 2bzbA4 PHE 34 HB3 -0.00 0.08 0.19 -0.04 3.06 3.28 2bzbA4 PHE 34 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.23 2bzbA4 PHE 34 HE2 -0.02 -0.00 -0.05 -0.04 7.38 7.27 2bzbA4 PHE 34 HZ -0.02 0.01 -0.05 -0.04 7.32 7.22 2bzbA4 SER 35 H 0.14 0.73 -0.02 -0.55 8.46 8.76 2bzbA4 SER 35 HA -0.19 -0.01 0.29 -0.75 4.49 3.83 2bzbA4 SER 35 HB2 0.00 -0.06 0.04 -0.04 3.95 3.90 2bzbA4 SER 35 HB3 0.10 -0.01 0.13 -0.04 3.93 4.11 2bzbA4 ARG 36 H -0.01 0.61 -0.15 -0.55 8.46 8.35 2bzbA4 ARG 36 HA -0.04 0.02 0.42 -0.75 4.34 3.99 2bzbA4 ARG 36 HB2 -0.01 -0.05 0.06 -0.04 1.90 1.86 2bzbA4 ARG 36 HB3 -0.01 -0.00 0.10 -0.04 1.80 1.85 2bzbA4 ARG 36 HG2 0.01 0.26 0.22 -0.04 1.67 2.11 2bzbA4 ARG 36 HG3 -0.01 0.00 -0.01 -0.04 1.67 1.61 2bzbA4 ARG 36 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 2bzbA4 ARG 36 HD3 0.01 -0.06 -0.06 -0.04 3.22 3.08 2bzbA4 ASP 37 H -0.07 0.50 -0.16 -0.55 8.40 8.11 2bzbA4 ASP 37 HA -0.04 0.05 0.56 -0.75 4.63 4.45 2bzbA4 ASP 37 HB2 -0.02 0.09 0.17 -0.04 2.71 2.90 2bzbA4 ASP 37 HB3 -0.08 0.05 0.15 -0.04 2.70 2.77 2bzbA4 LEU 38 H -0.27 0.72 0.00 -0.55 8.37 8.28 2bzbA4 LEU 38 HA -0.21 0.01 0.44 -0.75 4.35 3.82 2bzbA4 LEU 38 HB2 -0.86 0.00 0.08 -0.04 1.64 0.82 2bzbA4 LEU 38 HB3 -0.43 0.11 0.18 -0.04 1.64 1.46 2bzbA4 LEU 38 HG -0.17 -0.01 -0.24 -0.04 1.64 1.18 2bzbA4 LEU 38 HD13 -0.16 -0.02 0.01 -0.04 0.93 0.72 2bzbA4 LEU 38 HD23 -0.28 -0.01 -0.04 -0.04 0.89 0.52 2bzbA4 ASP 39 H -0.12 0.63 -0.17 -0.55 8.40 8.18 2bzbA4 ASP 39 HA -0.05 -0.02 0.36 -0.75 4.63 4.16 2bzbA4 ASP 39 HB2 -0.05 0.13 0.16 -0.04 2.71 2.91 2bzbA4 ASP 39 HB3 -0.04 0.16 0.18 -0.04 2.70 2.95 2bzbA4 LYS 40 H -0.04 0.41 -0.31 -0.55 8.42 7.93 2bzbA4 LYS 40 HA 0.00 0.01 0.38 -0.75 4.32 3.95 2bzbA4 LYS 40 HB2 -0.01 0.16 0.18 -0.04 1.87 2.15 2bzbA4 LYS 40 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 2bzbA4 LYS 40 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 2bzbA4 LYS 40 HG3 -0.02 0.30 0.16 -0.04 1.46 1.86 2bzbA4 LYS 40 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 2bzbA4 LYS 40 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 2bzbA4 LYS 40 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2bzbA4 LYS 40 HE3 -0.02 0.06 -0.03 -0.04 2.99 2.96 2bzbA4 LEU 41 H -0.02 0.47 -0.20 -0.55 8.37 8.07 2bzbA4 LEU 41 HA 0.10 0.01 0.36 -0.75 4.35 4.07 2bzbA4 LEU 41 HB2 -0.00 0.04 0.14 -0.04 1.64 1.77 2bzbA4 LEU 41 HB3 -0.04 0.14 0.22 -0.04 1.64 1.91 2bzbA4 LEU 41 HG -0.06 -0.01 -0.13 -0.04 1.64 1.41 2bzbA4 LEU 41 HD13 0.17 -0.01 0.06 -0.04 0.93 1.10 2bzbA4 LEU 41 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.79 2bzbA4 ILE 42 H -0.00 0.52 -0.21 -0.55 8.25 8.01 2bzbA4 ILE 42 HA 0.04 0.05 0.43 -0.75 4.18 3.95 2bzbA4 ILE 42 HB -0.01 0.08 0.17 -0.04 1.89 2.10 2bzbA4 ILE 42 HG12 -0.04 -0.04 0.01 -0.04 1.49 1.38 2bzbA4 ILE 42 HG13 -0.05 0.25 0.08 -0.04 1.21 1.45 2bzbA4 ILE 42 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 2bzbA4 ILE 42 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.75 2bzbA4 ASN 43 H 0.02 0.56 0.03 -0.55 8.53 8.59 2bzbA4 ASN 43 HA 0.04 -0.07 0.29 -0.75 4.76 4.27 2bzbA4 ASN 43 HB2 0.02 0.14 0.12 -0.04 2.88 3.12 2bzbA4 ASN 43 HB3 0.02 -0.01 0.01 -0.04 2.79 2.77 2bzbA4 ASN 43 HD21 0.01 0.04 -0.07 -0.04 7.03 6.97 2bzbA4 ASN 43 HD22 0.01 -0.08 -0.01 -0.04 7.74 7.62 2bzbA4 LYS 44 H 0.07 0.47 -0.46 -0.55 8.42 7.95 2bzbA4 LYS 44 HA -0.01 0.01 0.49 -0.75 4.32 4.06 2bzbA4 LYS 44 HB2 0.03 0.10 0.12 -0.04 1.87 2.08 2bzbA4 LYS 44 HB3 0.14 0.17 0.18 -0.04 1.79 2.24 2bzbA4 LYS 44 HG2 -0.21 -0.00 -0.14 -0.04 1.46 1.07 2bzbA4 LYS 44 HG3 -0.06 -0.05 0.04 -0.04 1.46 1.35 2bzbA4 LYS 44 HD2 0.05 0.02 0.01 -0.04 1.69 1.72 2bzbA4 LYS 44 HD3 -0.08 -0.04 -0.01 -0.04 1.68 1.50 2bzbA4 LYS 44 HE2 0.03 0.06 -0.10 -0.04 2.99 2.94 2bzbA4 LYS 44 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 2bzbA4 PHE 45 H 0.28 0.47 -0.02 -0.55 8.34 8.52 2bzbA4 PHE 45 HA -0.01 0.05 0.43 -0.75 4.62 4.35 2bzbA4 PHE 45 HB2 -0.01 0.12 0.22 -0.04 3.15 3.43 2bzbA4 PHE 45 HB3 -0.01 -0.05 0.02 -0.04 3.06 2.98 2bzbA4 PHE 45 HD2 -0.01 0.15 0.09 -0.04 7.28 7.48 2bzbA4 PHE 45 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.32 2bzbA4 PHE 45 HZ -0.00 -0.03 0.00 -0.04 7.32 7.24 2bzbA4 MET 46 H 0.12 0.55 -0.10 -0.55 8.47 8.49 2bzbA4 MET 46 HA 0.06 -0.00 0.39 -0.75 4.52 4.21 2bzbA4 MET 46 HB2 0.04 0.07 0.02 -0.04 2.15 2.24 2bzbA4 MET 46 HB3 0.03 -0.08 -0.05 -0.04 2.03 1.89 2bzbA4 MET 46 HG2 0.05 -0.03 -0.04 -0.04 2.63 2.56 2bzbA4 MET 46 HG3 0.06 0.41 -0.25 -0.04 2.56 2.73 2bzbA4 MET 46 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 2bzbA4 ASN 47 H 0.02 0.25 -0.60 -0.55 8.53 7.66 2bzbA4 ASN 47 HA -0.02 0.09 0.39 -0.75 4.76 4.46 2bzbA4 ASN 47 HB2 -0.03 0.06 -0.01 -0.04 2.88 2.86 2bzbA4 ASN 47 HB3 -0.00 0.10 0.27 -0.04 2.79 3.12 2bzbA4 ASN 47 HD21 -0.01 0.01 0.08 -0.04 7.03 7.06 2bzbA4 ASN 47 HD22 -0.02 -0.07 0.03 -0.04 7.74 7.65 2bzbA4 VAL 48 H 0.01 0.51 0.21 -0.55 8.24 8.42 2bzbA4 VAL 48 HA 0.01 0.17 0.57 -0.75 4.13 4.12 2bzbA4 VAL 48 HB 0.02 -0.19 0.07 -0.04 2.12 1.97 2bzbA4 VAL 48 HG13 0.01 0.06 -0.24 -0.04 0.97 0.76 2bzbA4 VAL 48 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.81 2bzbA4 LYS 49 H 0.01 0.20 0.05 -0.55 8.42 8.13 2bzbA4 LYS 49 HA 0.01 0.24 0.82 -0.75 4.32 4.64 2bzbA4 LYS 49 HB2 0.01 0.05 0.07 -0.04 1.87 1.96 2bzbA4 LYS 49 HB3 0.01 0.03 0.17 -0.04 1.79 1.96 2bzbA4 LYS 49 HG2 0.00 0.08 -0.17 -0.04 1.46 1.32 2bzbA4 LYS 49 HG3 0.00 -0.08 -0.15 -0.04 1.46 1.19 2bzbA4 LYS 49 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.61 2bzbA4 LYS 49 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 2bzbA4 LYS 49 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2bzbA4 LYS 49 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 2bzbA4 ASP 50 H 0.02 0.00 -0.43 -0.55 8.40 7.45 2bzbA4 ASP 50 HA 0.03 -0.06 0.35 -0.75 4.63 4.19 2bzbA4 ASP 50 HB2 0.04 0.05 -0.03 -0.04 2.71 2.73 2bzbA4 ASP 50 HB3 0.07 0.28 0.27 -0.04 2.70 3.29 2bzbA4 LYS 51 H 0.03 0.13 0.07 -0.55 8.42 8.10 2bzbA4 LYS 51 HA 0.02 0.36 0.79 -0.75 4.32 4.74 2bzbA4 LYS 51 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 2bzbA4 LYS 51 HB3 0.02 0.03 -0.11 -0.04 1.79 1.68 2bzbA4 LYS 51 HG2 0.02 -0.08 0.02 -0.04 1.46 1.39 2bzbA4 LYS 51 HG3 0.02 0.00 -0.08 -0.04 1.46 1.36 2bzbA4 LYS 51 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 2bzbA4 LYS 51 HD3 0.02 0.03 -0.05 -0.04 1.68 1.63 2bzbA4 LYS 51 HE2 0.02 -0.09 -0.07 -0.04 2.99 2.81 2bzbA4 LYS 51 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 2bzbA4 VAL 52 H 0.05 -0.04 -0.15 -0.55 8.24 7.55 2bzbA4 VAL 52 HA 0.03 0.29 1.04 -0.75 4.13 4.74 2bzbA4 VAL 52 HB 0.04 0.05 0.05 -0.04 2.12 2.22 2bzbA4 VAL 52 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.84 2bzbA4 VAL 52 HG23 0.04 -0.00 -0.07 -0.04 0.95 0.89 2bzbA4 HIS 53 H 0.12 -0.08 -0.15 -0.55 8.41 7.75 2bzbA4 HIS 53 HA 0.00 0.22 0.90 -0.75 4.63 5.00 2bzbA4 HIS 53 HB2 0.00 -0.01 0.03 -0.04 3.26 3.24 2bzbA4 HIS 53 HB3 0.01 0.01 0.16 -0.04 3.20 3.34 2bzbA4 HIS 53 HD2 -0.00 0.02 -0.02 -0.04 6.97 6.93 2bzbA4 HIS 53 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.68 2bzbA4 LYS 54 H -0.04 0.39 -0.24 -0.55 8.42 7.98 2bzbA4 LYS 54 HA -0.15 0.16 0.63 -0.75 4.32 4.20 2bzbA4 LYS 54 HB2 -0.01 0.05 -0.19 -0.04 1.87 1.68 2bzbA4 LYS 54 HB3 -0.01 0.01 -0.19 -0.04 1.79 1.56 2bzbA4 LYS 54 HG2 0.01 0.26 -0.15 -0.04 1.46 1.54 2bzbA4 LYS 54 HG3 0.03 -0.03 0.07 -0.04 1.46 1.48 2bzbA4 LYS 54 HD2 0.04 -0.02 -0.07 -0.04 1.69 1.59 2bzbA4 LYS 54 HD3 0.08 -0.00 -0.03 -0.04 1.68 1.69 2bzbA4 LYS 54 HE2 0.02 0.02 -0.02 -0.04 2.99 2.98 2bzbA4 LYS 54 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 2bzbA4 LEU 55 H -0.12 0.15 0.09 -0.55 8.37 7.94 2bzbA4 LEU 55 HA -0.14 0.11 0.77 -0.75 4.35 4.33 2bzbA4 LEU 55 HB2 -0.27 -0.02 0.08 -0.04 1.64 1.39 2bzbA4 LEU 55 HB3 -0.28 0.12 0.03 -0.04 1.64 1.47 2bzbA4 LEU 55 HG -0.11 0.01 -0.01 -0.04 1.64 1.49 2bzbA4 LEU 55 HD13 -0.15 -0.02 -0.08 -0.04 0.93 0.64 2bzbA4 LEU 55 HD23 -0.06 0.00 0.00 -0.04 0.89 0.80 2bzbA4 GLU 56 H -0.14 0.10 0.16 -0.55 8.60 8.18 2bzbA4 GLU 56 HA -0.07 0.13 0.63 -0.75 4.29 4.22 2bzbA4 GLU 56 HB2 -0.05 0.03 0.10 -0.04 2.09 2.13 2bzbA4 GLU 56 HB3 -0.07 -0.03 0.07 -0.04 1.99 1.92 2bzbA4 GLU 56 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.24 2bzbA4 GLU 56 HG3 -0.05 0.06 -0.09 -0.04 2.34 2.22 2bzbA4 HIS 57 H 0.06 0.23 0.16 -0.55 8.41 8.31 2bzbA4 HIS 57 HA -0.09 0.19 0.99 -0.75 4.63 4.96 2bzbA4 HIS 57 HB2 -0.08 0.04 0.05 -0.04 3.26 3.23 2bzbA4 HIS 57 HB3 -0.66 -0.14 0.02 -0.04 3.20 2.38 2bzbA4 HIS 57 HD2 0.03 -0.04 -0.02 -0.04 6.97 6.89 2bzbA4 HIS 57 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.64 2bzbA4 HIS 58 H -0.17 0.16 0.16 -0.55 8.41 8.02 2bzbA4 HIS 58 HA -0.15 0.29 0.76 -0.75 4.63 4.78 2bzbA4 HIS 58 HB2 -0.07 0.04 0.10 -0.04 3.26 3.29 2bzbA4 HIS 58 HB3 -0.05 0.01 0.02 -0.04 3.20 3.15 2bzbA4 HIS 58 HD2 0.00 0.02 -0.27 -0.04 6.97 6.67 2bzbA4 HIS 58 HE1 0.04 0.01 0.00 -0.04 7.75 7.76 2bzbA4 HIS 59 H -0.34 0.00 -0.05 -0.55 8.41 7.47 2bzbA4 HIS 59 HA -0.04 0.11 0.34 -0.75 4.63 4.30 2bzbA4 HIS 59 HB2 -0.07 0.03 0.12 -0.04 3.26 3.30 2bzbA4 HIS 59 HB3 -0.20 -0.01 0.08 -0.04 3.20 3.03 2bzbA4 HIS 59 HD2 -0.07 0.00 -0.31 -0.04 6.97 6.54 2bzbA4 HIS 59 HE1 -0.57 0.03 -0.03 -0.04 7.75 7.14 2bzbA4 HIS 60 H -0.15 0.21 -0.74 -0.55 8.41 7.19 2bzbA4 HIS 60 HA -0.09 0.14 0.82 -0.75 4.63 4.74 2bzbA4 HIS 60 HB2 -0.11 -0.16 0.01 -0.04 3.26 2.97 2bzbA4 HIS 60 HB3 -0.03 0.03 -0.18 -0.04 3.20 2.98 2bzbA4 HIS 60 HD2 -0.54 -0.21 -0.18 -0.04 6.97 5.99 2bzbA4 HIS 60 HE1 -0.01 0.00 -0.06 -0.04 7.75 7.64 2bzbA4 HIS 61 H -0.02 0.07 0.12 -0.55 8.41 8.03 2bzbA4 HIS 61 HA -0.11 0.27 0.92 -0.75 4.63 4.95 2bzbA4 HIS 61 HB2 0.06 -0.08 0.12 -0.04 3.26 3.32 2bzbA4 HIS 61 HB3 0.06 0.03 0.04 -0.04 3.20 3.29 2bzbA4 HIS 61 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.91 2bzbA4 HIS 61 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 2bzbA4 HIS 62 H -0.14 -0.07 0.02 -0.55 8.41 7.68 2bzbA4 HIS 62 HA 0.08 0.27 0.59 -0.75 4.63 4.82 2bzbA4 HIS 62 HB2 0.07 0.03 0.05 -0.04 3.26 3.37 2bzbA4 HIS 62 HB3 0.06 0.07 -0.13 -0.04 3.20 3.16 2bzbA4 HIS 62 HD2 0.06 0.02 0.02 -0.04 6.97 7.03 2bzbA4 HIS 62 HE1 0.04 0.02 0.01 -0.04 7.75 7.78