============================================================================= 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 6.945 -14.417 -1.737 -99.200 -91.000 HIS 28 0.900 -0.163 -12.094 -15.898 -99.200 -91.000 PHE 34 1.000 2.115 -4.544 -3.121 -99.200 -91.000 PHE 45 1.000 -3.168 5.667 6.241 -99.200 -91.000 HIS 53 0.900 -15.754 12.900 -11.849 -99.200 -91.000 HIS 57 0.900 -17.613 24.525 -5.930 -99.200 -91.000 HIS 58 0.900 -22.308 24.853 0.286 -99.200 -91.000 HIS 59 0.900 -23.012 18.722 -5.212 -99.200 -91.000 HIS 60 0.900 -28.814 17.571 -1.547 -99.200 -91.000 HIS 61 0.900 -25.522 21.370 4.561 -99.200 -91.000 HIS 62 0.900 -32.991 21.365 5.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bzbB1 MET 1 HA 0.00 -0.09 0.26 -0.75 4.52 3.94 2bzbB1 MET 1 HB2 0.00 -0.02 0.13 -0.04 2.15 2.22 2bzbB1 MET 1 HB3 0.00 -0.01 0.00 -0.04 2.03 1.98 2bzbB1 MET 1 HG2 0.00 0.01 0.05 -0.04 2.63 2.65 2bzbB1 MET 1 HG3 0.00 0.00 0.06 -0.04 2.56 2.58 2bzbB1 MET 1 HE3 0.00 -0.00 0.03 -0.04 2.10 2.09 2bzbB1 GLU 2 H 0.00 0.18 0.13 -0.55 8.60 8.36 2bzbB1 GLU 2 HA 0.00 0.15 0.77 -0.75 4.29 4.46 2bzbB1 GLU 2 HB2 0.00 0.06 0.05 -0.04 2.09 2.16 2bzbB1 GLU 2 HB3 0.00 -0.26 0.24 -0.04 1.99 1.93 2bzbB1 GLU 2 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 2bzbB1 GLU 2 HG3 0.00 0.12 -0.47 -0.04 2.34 1.95 2bzbB1 MET 3 H 0.00 0.20 0.18 -0.55 8.47 8.31 2bzbB1 MET 3 HA 0.00 -0.01 0.39 -0.75 4.52 4.14 2bzbB1 MET 3 HB2 0.00 0.27 -0.07 -0.04 2.15 2.31 2bzbB1 MET 3 HB3 0.00 -0.00 0.18 -0.04 2.03 2.17 2bzbB1 MET 3 HG2 0.00 -0.01 0.04 -0.04 2.63 2.63 2bzbB1 MET 3 HG3 0.00 -0.05 -0.15 -0.04 2.56 2.32 2bzbB1 MET 3 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 2bzbB1 GLY 4 H 0.00 0.16 -0.65 -0.55 8.43 7.39 2bzbB1 GLY 4 HA2 0.00 0.15 0.28 -0.51 4.01 3.93 2bzbB1 GLY 4 HA3 0.00 0.18 0.49 -0.51 4.01 4.17 2bzbB1 GLN 5 H 0.00 0.09 -0.06 -0.55 8.47 7.95 2bzbB1 GLN 5 HA 0.00 0.17 0.48 -0.75 4.36 4.25 2bzbB1 GLN 5 HB2 0.00 0.07 0.07 -0.04 2.15 2.26 2bzbB1 GLN 5 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 2bzbB1 GLN 5 HG2 0.00 -0.11 0.07 -0.04 2.40 2.32 2bzbB1 GLN 5 HG3 0.00 0.03 -0.16 -0.04 2.39 2.22 2bzbB1 GLN 5 HE21 0.00 -0.08 0.04 -0.04 6.97 6.89 2bzbB1 GLN 5 HE22 0.00 0.07 0.01 -0.04 7.69 7.73 2bzbB1 LEU 6 H 0.00 -0.07 -0.64 -0.55 8.37 7.12 2bzbB1 LEU 6 HA 0.00 0.14 0.56 -0.75 4.35 4.30 2bzbB1 LEU 6 HB2 0.00 -0.06 0.11 -0.04 1.64 1.65 2bzbB1 LEU 6 HB3 0.00 0.14 0.21 -0.04 1.64 1.96 2bzbB1 LEU 6 HG 0.00 0.02 0.04 -0.04 1.64 1.66 2bzbB1 LEU 6 HD13 0.00 0.02 -0.15 -0.04 0.93 0.76 2bzbB1 LEU 6 HD23 0.00 0.00 0.05 -0.04 0.89 0.90 2bzbB1 LYS 7 H 0.00 0.72 0.00 -0.55 8.42 8.59 2bzbB1 LYS 7 HA 0.00 0.04 0.45 -0.75 4.32 4.06 2bzbB1 LYS 7 HB2 0.00 0.15 0.27 -0.04 1.87 2.25 2bzbB1 LYS 7 HB3 0.00 0.00 0.00 -0.04 1.79 1.75 2bzbB1 LYS 7 HG2 0.00 -0.01 0.07 -0.04 1.46 1.49 2bzbB1 LYS 7 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 2bzbB1 LYS 7 HD2 0.00 -0.10 0.11 -0.04 1.69 1.67 2bzbB1 LYS 7 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 2bzbB1 LYS 7 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 2bzbB1 LYS 7 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2bzbB1 ASN 8 H 0.00 0.36 -0.37 -0.55 8.53 7.97 2bzbB1 ASN 8 HA 0.00 0.04 0.40 -0.75 4.76 4.45 2bzbB1 ASN 8 HB2 0.00 0.07 0.14 -0.04 2.88 3.05 2bzbB1 ASN 8 HB3 0.00 0.15 0.19 -0.04 2.79 3.09 2bzbB1 ASN 8 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 2bzbB1 ASN 8 HD22 0.00 0.00 -0.02 -0.04 7.74 7.69 2bzbB1 LYS 9 H 0.00 0.42 -0.27 -0.55 8.42 8.01 2bzbB1 LYS 9 HA 0.00 0.03 0.44 -0.75 4.32 4.04 2bzbB1 LYS 9 HB2 0.00 0.12 0.16 -0.04 1.87 2.11 2bzbB1 LYS 9 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 2bzbB1 LYS 9 HG2 0.00 0.28 0.17 -0.04 1.46 1.87 2bzbB1 LYS 9 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 2bzbB1 LYS 9 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 2bzbB1 LYS 9 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 2bzbB1 LYS 9 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 2bzbB1 LYS 9 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2bzbB1 ILE 10 H 0.00 0.47 -0.21 -0.55 8.25 7.96 2bzbB1 ILE 10 HA -0.00 0.01 0.45 -0.75 4.18 3.89 2bzbB1 ILE 10 HB 0.00 0.11 0.24 -0.04 1.89 2.19 2bzbB1 ILE 10 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.44 2bzbB1 ILE 10 HG13 0.00 0.21 0.05 -0.04 1.21 1.43 2bzbB1 ILE 10 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2bzbB1 ILE 10 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.77 2bzbB1 GLU 11 H -0.00 0.74 -0.05 -0.55 8.60 8.75 2bzbB1 GLU 11 HA -0.00 0.01 0.39 -0.75 4.29 3.93 2bzbB1 GLU 11 HB2 0.00 0.12 0.19 -0.04 2.09 2.36 2bzbB1 GLU 11 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 2bzbB1 GLU 11 HG2 -0.00 0.32 0.10 -0.04 2.34 2.73 2bzbB1 GLU 11 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.26 2bzbB1 ASN 12 H 0.00 0.53 -0.16 -0.55 8.53 8.36 2bzbB1 ASN 12 HA 0.01 0.01 0.40 -0.75 4.76 4.43 2bzbB1 ASN 12 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 2bzbB1 ASN 12 HB3 0.01 0.07 0.17 -0.04 2.79 3.00 2bzbB1 ASN 12 HD21 0.01 0.06 -0.11 -0.04 7.03 6.94 2bzbB1 ASN 12 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.61 2bzbB1 LYS 13 H 0.01 0.69 -0.11 -0.55 8.42 8.45 2bzbB1 LYS 13 HA 0.01 -0.01 0.37 -0.75 4.32 3.94 2bzbB1 LYS 13 HB2 0.00 0.13 0.16 -0.04 1.87 2.12 2bzbB1 LYS 13 HB3 0.00 0.05 0.15 -0.04 1.79 1.95 2bzbB1 LYS 13 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 2bzbB1 LYS 13 HG3 0.01 -0.03 -0.08 -0.04 1.46 1.32 2bzbB1 LYS 13 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 2bzbB1 LYS 13 HD3 0.01 -0.04 0.07 -0.04 1.68 1.67 2bzbB1 LYS 13 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2bzbB1 LYS 13 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 2bzbB1 LYS 14 H 0.01 0.71 -0.07 -0.55 8.42 8.51 2bzbB1 LYS 14 HA 0.02 -0.01 0.43 -0.75 4.32 4.01 2bzbB1 LYS 14 HB2 -0.01 0.09 0.13 -0.04 1.87 2.04 2bzbB1 LYS 14 HB3 -0.00 0.22 0.23 -0.04 1.79 2.19 2bzbB1 LYS 14 HG2 -0.03 -0.05 -0.16 -0.04 1.46 1.17 2bzbB1 LYS 14 HG3 -0.05 -0.04 -0.02 -0.04 1.46 1.31 2bzbB1 LYS 14 HD2 -0.07 -0.04 -0.07 -0.04 1.69 1.47 2bzbB1 LYS 14 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.57 2bzbB1 LYS 14 HE2 -0.01 0.17 0.10 -0.04 2.99 3.20 2bzbB1 LYS 14 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2bzbB1 LYS 15 H 0.01 0.62 -0.14 -0.55 8.42 8.36 2bzbB1 LYS 15 HA 0.04 -0.03 0.42 -0.75 4.32 3.99 2bzbB1 LYS 15 HB2 0.02 0.14 0.22 -0.04 1.87 2.20 2bzbB1 LYS 15 HB3 0.02 -0.07 0.05 -0.04 1.79 1.76 2bzbB1 LYS 15 HG2 0.01 -0.08 0.05 -0.04 1.46 1.41 2bzbB1 LYS 15 HG3 0.01 0.22 0.14 -0.04 1.46 1.78 2bzbB1 LYS 15 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.56 2bzbB1 LYS 15 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.52 2bzbB1 LYS 15 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2bzbB1 LYS 15 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2bzbB1 GLU 16 H 0.02 0.75 -0.03 -0.55 8.60 8.79 2bzbB1 GLU 16 HA 0.03 -0.01 0.43 -0.75 4.29 3.98 2bzbB1 GLU 16 HB2 0.02 0.15 0.19 -0.04 2.09 2.40 2bzbB1 GLU 16 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 2bzbB1 GLU 16 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 2bzbB1 GLU 16 HG3 0.01 0.27 0.03 -0.04 2.34 2.61 2bzbB1 LEU 17 H 0.04 0.54 -0.30 -0.55 8.37 8.11 2bzbB1 LEU 17 HA 0.04 0.01 0.49 -0.75 4.35 4.14 2bzbB1 LEU 17 HB2 0.05 -0.00 0.11 -0.04 1.64 1.75 2bzbB1 LEU 17 HB3 0.07 0.21 0.25 -0.04 1.64 2.13 2bzbB1 LEU 17 HG 0.09 -0.01 -0.00 -0.04 1.64 1.68 2bzbB1 LEU 17 HD13 0.30 -0.00 -0.25 -0.04 0.93 0.93 2bzbB1 LEU 17 HD23 0.04 -0.04 0.04 -0.04 0.89 0.89 2bzbB1 ILE 18 H 0.11 0.65 0.01 -0.55 8.25 8.46 2bzbB1 ILE 18 HA 0.28 -0.01 0.39 -0.75 4.18 4.09 2bzbB1 ILE 18 HB 0.10 0.11 0.18 -0.04 1.89 2.25 2bzbB1 ILE 18 HG12 0.23 -0.07 -0.00 -0.04 1.49 1.61 2bzbB1 ILE 18 HG13 0.13 0.38 0.09 -0.04 1.21 1.77 2bzbB1 ILE 18 HG23 0.22 -0.03 -0.02 -0.04 0.93 1.06 2bzbB1 ILE 18 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 2bzbB1 GLN 19 H 0.06 0.62 -0.20 -0.55 8.47 8.40 2bzbB1 GLN 19 HA 0.04 -0.02 0.37 -0.75 4.36 4.00 2bzbB1 GLN 19 HB2 0.03 0.23 0.12 -0.04 2.15 2.49 2bzbB1 GLN 19 HB3 0.02 -0.06 0.05 -0.04 2.02 2.00 2bzbB1 GLN 19 HG2 0.03 -0.09 0.03 -0.04 2.40 2.34 2bzbB1 GLN 19 HG3 0.04 0.40 0.11 -0.04 2.39 2.89 2bzbB1 GLN 19 HE21 0.02 -0.04 -0.06 -0.04 6.97 6.85 2bzbB1 GLN 19 HE22 0.02 -0.00 -0.20 -0.04 7.69 7.47 2bzbB1 LEU 20 H 0.03 0.33 -0.39 -0.55 8.37 7.79 2bzbB1 LEU 20 HA 0.02 0.03 0.46 -0.75 4.35 4.11 2bzbB1 LEU 20 HB2 0.02 0.13 0.25 -0.04 1.64 1.99 2bzbB1 LEU 20 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 2bzbB1 LEU 20 HG 0.02 0.40 0.15 -0.04 1.64 2.17 2bzbB1 LEU 20 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 2bzbB1 LEU 20 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 2bzbB1 VAL 21 H -0.02 0.64 0.10 -0.55 8.24 8.40 2bzbB1 VAL 21 HA -0.07 0.06 0.47 -0.75 4.13 3.84 2bzbB1 VAL 21 HB -0.34 -0.04 0.09 -0.04 2.12 1.78 2bzbB1 VAL 21 HG13 -0.21 0.06 0.03 -0.04 0.97 0.82 2bzbB1 VAL 21 HG23 -0.51 0.02 -0.06 -0.04 0.95 0.37 2bzbB1 ALA 22 H -0.01 0.55 -0.37 -0.55 8.40 8.02 2bzbB1 ALA 22 HA -0.01 -0.05 0.50 -0.75 4.34 4.03 2bzbB1 ALA 22 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 2bzbB1 ARG 23 H 0.02 0.56 -0.12 -0.55 8.46 8.37 2bzbB1 ARG 23 HA 0.01 0.07 0.60 -0.75 4.34 4.26 2bzbB1 ARG 23 HB2 0.00 -0.05 0.16 -0.04 1.90 1.97 2bzbB1 ARG 23 HB3 0.01 -0.04 0.11 -0.04 1.80 1.85 2bzbB1 ARG 23 HG2 0.02 0.21 0.31 -0.04 1.67 2.17 2bzbB1 ARG 23 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.58 2bzbB1 ARG 23 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.10 2bzbB1 ARG 23 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 2bzbB1 HIS 24 H 0.08 0.19 -0.71 -0.55 8.41 7.42 2bzbB1 HIS 24 HA -0.03 0.06 0.69 -0.75 4.63 4.60 2bzbB1 HIS 24 HB2 -0.05 -0.03 0.11 -0.04 3.26 3.26 2bzbB1 HIS 24 HB3 -0.07 0.32 0.13 -0.04 3.20 3.54 2bzbB1 HIS 24 HD2 -0.03 -0.02 0.03 -0.04 6.97 6.90 2bzbB1 HIS 24 HE1 -0.03 -0.04 -0.05 -0.04 7.75 7.58 2bzbB1 GLY 25 H 0.06 0.19 -0.25 -0.55 8.43 7.88 2bzbB1 GLY 25 HA2 -0.05 0.14 0.87 -0.51 4.01 4.46 2bzbB1 GLY 25 HA3 -0.01 0.03 0.22 -0.51 4.01 3.74 2bzbB1 LEU 26 H 0.03 0.56 0.35 -0.55 8.37 8.77 2bzbB1 LEU 26 HA 0.01 0.09 0.92 -0.75 4.35 4.62 2bzbB1 LEU 26 HB2 0.00 -0.00 0.14 -0.04 1.64 1.74 2bzbB1 LEU 26 HB3 -0.01 -0.10 0.03 -0.04 1.64 1.52 2bzbB1 LEU 26 HG -0.03 0.28 -0.02 -0.04 1.64 1.83 2bzbB1 LEU 26 HD13 -0.14 -0.03 -0.26 -0.04 0.93 0.47 2bzbB1 LEU 26 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.73 2bzbB1 ASP 27 H -0.02 0.11 0.22 -0.55 8.40 8.17 2bzbB1 ASP 27 HA 0.01 0.25 0.72 -0.75 4.63 4.86 2bzbB1 ASP 27 HB2 -0.10 -0.06 0.14 -0.04 2.71 2.65 2bzbB1 ASP 27 HB3 -0.19 -0.08 0.16 -0.04 2.70 2.55 2bzbB1 HIS 28 H 0.06 0.22 0.17 -0.55 8.41 8.31 2bzbB1 HIS 28 HA 0.02 0.14 0.31 -0.75 4.63 4.35 2bzbB1 HIS 28 HB2 0.02 0.05 0.06 -0.04 3.26 3.35 2bzbB1 HIS 28 HB3 0.01 0.09 0.15 -0.04 3.20 3.41 2bzbB1 HIS 28 HD2 0.01 0.03 -0.07 -0.04 6.97 6.91 2bzbB1 HIS 28 HE1 0.01 0.06 0.05 -0.04 7.75 7.82 2bzbB1 ASP 29 H -0.58 0.10 -0.16 -0.55 8.40 7.21 2bzbB1 ASP 29 HA -0.01 0.09 0.35 -0.75 4.63 4.30 2bzbB1 ASP 29 HB2 -0.15 -0.02 0.04 -0.04 2.71 2.54 2bzbB1 ASP 29 HB3 -0.07 0.06 0.01 -0.04 2.70 2.66 2bzbB1 LYS 30 H -0.07 0.12 -0.32 -0.55 8.42 7.60 2bzbB1 LYS 30 HA 0.01 0.05 0.32 -0.75 4.32 3.95 2bzbB1 LYS 30 HB2 -0.02 0.11 0.19 -0.04 1.87 2.11 2bzbB1 LYS 30 HB3 -0.02 0.07 0.03 -0.04 1.79 1.83 2bzbB1 LYS 30 HG2 -0.05 -0.09 0.07 -0.04 1.46 1.35 2bzbB1 LYS 30 HG3 -0.03 0.04 0.11 -0.04 1.46 1.54 2bzbB1 LYS 30 HD2 -0.02 0.06 0.02 -0.04 1.69 1.71 2bzbB1 LYS 30 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 2bzbB1 LYS 30 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2bzbB1 LYS 30 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.89 2bzbB1 VAL 31 H 0.03 0.47 -0.21 -0.55 8.24 7.98 2bzbB1 VAL 31 HA 0.11 0.05 0.38 -0.75 4.13 3.92 2bzbB1 VAL 31 HB 0.07 0.07 0.07 -0.04 2.12 2.30 2bzbB1 VAL 31 HG13 0.08 0.00 -0.05 -0.04 0.97 0.96 2bzbB1 VAL 31 HG23 0.04 0.07 -0.08 -0.04 0.95 0.94 2bzbB1 LEU 32 H 0.07 0.53 -0.13 -0.55 8.37 8.30 2bzbB1 LEU 32 HA 0.05 0.01 0.46 -0.75 4.35 4.12 2bzbB1 LEU 32 HB2 0.05 0.09 0.24 -0.04 1.64 1.98 2bzbB1 LEU 32 HB3 0.05 -0.03 0.04 -0.04 1.64 1.66 2bzbB1 LEU 32 HG 0.09 0.37 0.09 -0.04 1.64 2.15 2bzbB1 LEU 32 HD13 0.11 -0.04 -0.07 -0.04 0.93 0.89 2bzbB1 LEU 32 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 2bzbB1 LEU 33 H 0.05 0.79 0.06 -0.55 8.37 8.73 2bzbB1 LEU 33 HA 0.03 -0.00 0.29 -0.75 4.35 3.92 2bzbB1 LEU 33 HB2 0.06 0.05 0.10 -0.04 1.64 1.81 2bzbB1 LEU 33 HB3 0.04 -0.02 0.06 -0.04 1.64 1.67 2bzbB1 LEU 33 HG 0.02 0.18 0.12 -0.04 1.64 1.92 2bzbB1 LEU 33 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2bzbB1 LEU 33 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 2bzbB1 PHE 34 H 0.18 0.50 -0.32 -0.55 8.34 8.15 2bzbB1 PHE 34 HA -0.00 0.03 0.57 -0.75 4.62 4.46 2bzbB1 PHE 34 HB2 -0.01 0.00 0.11 -0.04 3.15 3.22 2bzbB1 PHE 34 HB3 -0.00 0.10 0.19 -0.04 3.06 3.31 2bzbB1 PHE 34 HD2 -0.00 0.02 -0.01 -0.04 7.28 7.24 2bzbB1 PHE 34 HE2 -0.01 -0.00 -0.05 -0.04 7.38 7.28 2bzbB1 PHE 34 HZ -0.01 0.01 -0.04 -0.04 7.32 7.23 2bzbB1 SER 35 H 0.12 0.73 0.02 -0.55 8.46 8.77 2bzbB1 SER 35 HA -0.17 -0.02 0.31 -0.75 4.49 3.86 2bzbB1 SER 35 HB2 0.00 -0.06 0.05 -0.04 3.95 3.90 2bzbB1 SER 35 HB3 0.07 -0.01 0.14 -0.04 3.93 4.09 2bzbB1 ARG 36 H -0.02 0.58 -0.13 -0.55 8.46 8.33 2bzbB1 ARG 36 HA -0.04 0.05 0.54 -0.75 4.34 4.14 2bzbB1 ARG 36 HB2 -0.02 -0.03 0.00 -0.04 1.90 1.82 2bzbB1 ARG 36 HB3 -0.01 -0.01 0.08 -0.04 1.80 1.82 2bzbB1 ARG 36 HG2 0.01 0.53 0.12 -0.04 1.67 2.28 2bzbB1 ARG 36 HG3 -0.01 0.06 0.14 -0.04 1.67 1.82 2bzbB1 ARG 36 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 2bzbB1 ARG 36 HD3 0.02 -0.08 -0.11 -0.04 3.22 3.01 2bzbB1 ASP 37 H -0.07 0.47 -0.11 -0.55 8.40 8.15 2bzbB1 ASP 37 HA -0.05 0.03 0.42 -0.75 4.63 4.29 2bzbB1 ASP 37 HB2 -0.03 0.32 0.25 -0.04 2.71 3.21 2bzbB1 ASP 37 HB3 -0.03 -0.04 0.06 -0.04 2.70 2.65 2bzbB1 LEU 38 H -0.30 0.79 -0.05 -0.55 8.37 8.27 2bzbB1 LEU 38 HA -0.23 0.03 0.56 -0.75 4.35 3.96 2bzbB1 LEU 38 HB2 -1.12 -0.01 0.08 -0.04 1.64 0.56 2bzbB1 LEU 38 HB3 -0.53 0.12 0.12 -0.04 1.64 1.31 2bzbB1 LEU 38 HG -0.19 -0.01 -0.23 -0.04 1.64 1.17 2bzbB1 LEU 38 HD13 -0.14 -0.02 0.03 -0.04 0.93 0.76 2bzbB1 LEU 38 HD23 -0.28 -0.01 -0.03 -0.04 0.89 0.53 2bzbB1 ASP 39 H -0.14 0.42 -0.29 -0.55 8.40 7.83 2bzbB1 ASP 39 HA -0.06 -0.01 0.37 -0.75 4.63 4.17 2bzbB1 ASP 39 HB2 -0.06 0.17 0.22 -0.04 2.71 3.00 2bzbB1 ASP 39 HB3 -0.05 0.19 0.23 -0.04 2.70 3.04 2bzbB1 LYS 40 H -0.05 0.48 -0.15 -0.55 8.42 8.14 2bzbB1 LYS 40 HA -0.02 0.02 0.40 -0.75 4.32 3.97 2bzbB1 LYS 40 HB2 -0.02 0.11 0.16 -0.04 1.87 2.07 2bzbB1 LYS 40 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.73 2bzbB1 LYS 40 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 2bzbB1 LYS 40 HG3 -0.03 0.37 0.10 -0.04 1.46 1.85 2bzbB1 LYS 40 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 2bzbB1 LYS 40 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2bzbB1 LYS 40 HE2 -0.02 -0.02 -0.15 -0.04 2.99 2.76 2bzbB1 LYS 40 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2bzbB1 LEU 41 H -0.03 0.57 -0.18 -0.55 8.37 8.18 2bzbB1 LEU 41 HA 0.08 0.01 0.44 -0.75 4.35 4.12 2bzbB1 LEU 41 HB2 0.02 0.03 0.15 -0.04 1.64 1.79 2bzbB1 LEU 41 HB3 -0.02 0.11 0.21 -0.04 1.64 1.90 2bzbB1 LEU 41 HG 0.07 -0.01 -0.18 -0.04 1.64 1.48 2bzbB1 LEU 41 HD13 0.22 -0.02 0.06 -0.04 0.93 1.15 2bzbB1 LEU 41 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2bzbB1 ILE 42 H -0.00 0.58 -0.20 -0.55 8.25 8.08 2bzbB1 ILE 42 HA 0.06 0.03 0.47 -0.75 4.18 3.99 2bzbB1 ILE 42 HB -0.01 0.12 0.21 -0.04 1.89 2.17 2bzbB1 ILE 42 HG12 -0.02 -0.06 0.02 -0.04 1.49 1.39 2bzbB1 ILE 42 HG13 -0.04 0.30 0.08 -0.04 1.21 1.51 2bzbB1 ILE 42 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.79 2bzbB1 ILE 42 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.73 2bzbB1 ASN 43 H 0.01 0.67 0.01 -0.55 8.53 8.68 2bzbB1 ASN 43 HA 0.02 -0.06 0.33 -0.75 4.76 4.30 2bzbB1 ASN 43 HB2 -0.00 0.10 0.19 -0.04 2.88 3.13 2bzbB1 ASN 43 HB3 -0.01 0.18 0.13 -0.04 2.79 3.05 2bzbB1 ASN 43 HD21 -0.01 0.60 0.10 -0.04 7.03 7.68 2bzbB1 ASN 43 HD22 -0.01 -0.10 0.02 -0.04 7.74 7.61 2bzbB1 LYS 44 H 0.03 0.51 -0.38 -0.55 8.42 8.03 2bzbB1 LYS 44 HA -0.06 -0.00 0.32 -0.75 4.32 3.83 2bzbB1 LYS 44 HB2 -0.01 0.09 0.14 -0.04 1.87 2.05 2bzbB1 LYS 44 HB3 0.08 0.27 0.18 -0.04 1.79 2.29 2bzbB1 LYS 44 HG2 -0.38 -0.02 -0.17 -0.04 1.46 0.85 2bzbB1 LYS 44 HG3 -0.13 -0.05 0.02 -0.04 1.46 1.26 2bzbB1 LYS 44 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 2bzbB1 LYS 44 HD3 -0.16 -0.05 -0.02 -0.04 1.68 1.41 2bzbB1 LYS 44 HE2 0.02 0.05 -0.02 -0.04 2.99 3.00 2bzbB1 LYS 44 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.94 2bzbB1 PHE 45 H 0.22 0.48 -0.18 -0.55 8.34 8.31 2bzbB1 PHE 45 HA -0.01 0.09 0.59 -0.75 4.62 4.54 2bzbB1 PHE 45 HB2 -0.01 0.15 0.20 -0.04 3.15 3.45 2bzbB1 PHE 45 HB3 -0.01 -0.06 0.07 -0.04 3.06 3.02 2bzbB1 PHE 45 HD2 -0.01 0.16 0.08 -0.04 7.28 7.47 2bzbB1 PHE 45 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.32 2bzbB1 PHE 45 HZ -0.00 -0.03 -0.00 -0.04 7.32 7.24 2bzbB1 MET 46 H 0.09 0.44 -0.13 -0.55 8.47 8.33 2bzbB1 MET 46 HA 0.06 0.07 0.50 -0.75 4.52 4.39 2bzbB1 MET 46 HB2 0.02 0.00 0.06 -0.04 2.15 2.20 2bzbB1 MET 46 HB3 0.02 -0.06 0.13 -0.04 2.03 2.08 2bzbB1 MET 46 HG2 0.05 -0.02 -0.05 -0.04 2.63 2.57 2bzbB1 MET 46 HG3 0.05 0.25 -0.35 -0.04 2.56 2.46 2bzbB1 MET 46 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 2bzbB1 ASN 47 H 0.00 0.19 -0.87 -0.55 8.53 7.31 2bzbB1 ASN 47 HA -0.04 0.11 0.18 -0.75 4.76 4.26 2bzbB1 ASN 47 HB2 -0.01 0.03 -0.19 -0.04 2.88 2.67 2bzbB1 ASN 47 HB3 -0.00 0.13 0.14 -0.04 2.79 3.02 2bzbB1 ASN 47 HD21 -0.01 0.01 0.11 -0.04 7.03 7.10 2bzbB1 ASN 47 HD22 -0.02 -0.05 0.07 -0.04 7.74 7.71 2bzbB1 VAL 48 H -0.01 0.57 -0.22 -0.55 8.24 8.04 2bzbB1 VAL 48 HA -0.01 0.04 0.79 -0.75 4.13 4.19 2bzbB1 VAL 48 HB -0.01 -0.01 0.19 -0.04 2.12 2.25 2bzbB1 VAL 48 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 2bzbB1 VAL 48 HG23 0.00 0.02 -0.12 -0.04 0.95 0.81 2bzbB1 LYS 49 H -0.02 0.34 0.16 -0.55 8.42 8.35 2bzbB1 LYS 49 HA -0.03 0.22 0.75 -0.75 4.32 4.50 2bzbB1 LYS 49 HB2 -0.03 0.05 0.01 -0.04 1.87 1.86 2bzbB1 LYS 49 HB3 -0.04 -0.03 0.16 -0.04 1.79 1.84 2bzbB1 LYS 49 HG2 -0.04 0.04 -0.12 -0.04 1.46 1.29 2bzbB1 LYS 49 HG3 -0.04 0.00 -0.58 -0.04 1.46 0.80 2bzbB1 LYS 49 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.54 2bzbB1 LYS 49 HD3 -0.08 0.05 -0.03 -0.04 1.68 1.59 2bzbB1 LYS 49 HE2 -0.05 0.06 -0.07 -0.04 2.99 2.88 2bzbB1 LYS 49 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 2bzbB1 ASP 50 H -0.02 0.16 -0.10 -0.55 8.40 7.89 2bzbB1 ASP 50 HA -0.03 0.14 0.34 -0.75 4.63 4.33 2bzbB1 ASP 50 HB2 -0.02 0.02 0.13 -0.04 2.71 2.80 2bzbB1 ASP 50 HB3 -0.02 0.04 0.22 -0.04 2.70 2.90 2bzbB1 LYS 51 H -0.05 0.40 -0.98 -0.55 8.42 7.24 2bzbB1 LYS 51 HA -0.07 0.13 0.39 -0.75 4.32 4.01 2bzbB1 LYS 51 HB2 -0.08 0.00 0.13 -0.04 1.87 1.88 2bzbB1 LYS 51 HB3 -0.05 -0.03 -0.05 -0.04 1.79 1.62 2bzbB1 LYS 51 HG2 -0.05 0.09 -0.12 -0.04 1.46 1.34 2bzbB1 LYS 51 HG3 -0.08 -0.00 -0.13 -0.04 1.46 1.21 2bzbB1 LYS 51 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.58 2bzbB1 LYS 51 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 2bzbB1 LYS 51 HE2 -0.05 -0.00 0.01 -0.04 2.99 2.91 2bzbB1 LYS 51 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2bzbB1 VAL 52 H -0.08 0.11 -0.95 -0.55 8.24 6.78 2bzbB1 VAL 52 HA -0.19 0.09 0.49 -0.75 4.13 3.76 2bzbB1 VAL 52 HB -0.03 -0.03 0.15 -0.04 2.12 2.16 2bzbB1 VAL 52 HG13 -0.04 0.00 0.01 -0.04 0.97 0.90 2bzbB1 VAL 52 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.77 2bzbB1 HIS 53 H -0.04 0.07 0.13 -0.55 8.41 8.04 2bzbB1 HIS 53 HA -0.01 0.24 0.84 -0.75 4.63 4.95 2bzbB1 HIS 53 HB2 -0.01 -0.02 -0.05 -0.04 3.26 3.14 2bzbB1 HIS 53 HB3 -0.01 -0.03 0.09 -0.04 3.20 3.22 2bzbB1 HIS 53 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.91 2bzbB1 HIS 53 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 2bzbB1 LYS 54 H 0.10 0.16 0.09 -0.55 8.42 8.21 2bzbB1 LYS 54 HA -0.01 0.10 0.76 -0.75 4.32 4.42 2bzbB1 LYS 54 HB2 0.01 -0.02 0.21 -0.04 1.87 2.02 2bzbB1 LYS 54 HB3 -0.02 0.06 0.06 -0.04 1.79 1.86 2bzbB1 LYS 54 HG2 0.04 -0.04 0.05 -0.04 1.46 1.46 2bzbB1 LYS 54 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 2bzbB1 LYS 54 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 2bzbB1 LYS 54 HD3 0.02 0.02 -0.08 -0.04 1.68 1.60 2bzbB1 LYS 54 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 2bzbB1 LYS 54 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 2bzbB1 LEU 55 H -0.08 0.24 0.22 -0.55 8.37 8.20 2bzbB1 LEU 55 HA 0.04 0.24 0.88 -0.75 4.35 4.76 2bzbB1 LEU 55 HB2 0.27 -0.08 0.10 -0.04 1.64 1.88 2bzbB1 LEU 55 HB3 0.11 0.04 -0.02 -0.04 1.64 1.74 2bzbB1 LEU 55 HG -0.01 0.18 0.13 -0.04 1.64 1.89 2bzbB1 LEU 55 HD13 -0.16 0.01 -0.01 -0.04 0.93 0.72 2bzbB1 LEU 55 HD23 0.10 0.01 0.03 -0.04 0.89 0.98 2bzbB1 GLU 56 H 0.12 0.17 0.07 -0.55 8.60 8.41 2bzbB1 GLU 56 HA -0.17 0.17 0.33 -0.75 4.29 3.85 2bzbB1 GLU 56 HB2 -0.06 -0.03 -0.04 -0.04 2.09 1.93 2bzbB1 GLU 56 HB3 -0.05 0.07 0.08 -0.04 1.99 2.05 2bzbB1 GLU 56 HG2 0.07 -0.04 0.01 -0.04 2.34 2.34 2bzbB1 GLU 56 HG3 0.07 0.04 0.01 -0.04 2.34 2.42 2bzbB1 HIS 57 H -0.47 -0.00 -0.85 -0.55 8.41 6.54 2bzbB1 HIS 57 HA -0.22 0.01 0.28 -0.75 4.63 3.95 2bzbB1 HIS 57 HB2 -0.08 0.14 0.05 -0.04 3.26 3.33 2bzbB1 HIS 57 HB3 -0.13 0.00 0.05 -0.04 3.20 3.09 2bzbB1 HIS 57 HD2 -0.07 -0.03 0.00 -0.04 6.97 6.83 2bzbB1 HIS 57 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 2bzbB1 HIS 58 H 0.06 0.33 0.22 -0.55 8.41 8.47 2bzbB1 HIS 58 HA -0.07 0.06 0.88 -0.75 4.63 4.74 2bzbB1 HIS 58 HB2 -0.02 0.05 0.16 -0.04 3.26 3.40 2bzbB1 HIS 58 HB3 -0.01 0.03 -0.03 -0.04 3.20 3.14 2bzbB1 HIS 58 HD2 -0.09 -0.04 -0.06 -0.04 6.97 6.73 2bzbB1 HIS 58 HE1 -0.08 0.01 -0.03 -0.04 7.75 7.60 2bzbB1 HIS 59 H -0.09 0.25 -0.02 -0.55 8.41 8.01 2bzbB1 HIS 59 HA 0.07 0.12 0.34 -0.75 4.63 4.41 2bzbB1 HIS 59 HB2 -0.04 -0.10 0.10 -0.04 3.26 3.18 2bzbB1 HIS 59 HB3 0.13 0.05 -0.01 -0.04 3.20 3.32 2bzbB1 HIS 59 HD2 0.02 0.06 -0.03 -0.04 6.97 6.98 2bzbB1 HIS 59 HE1 -0.03 0.03 0.00 -0.04 7.75 7.71 2bzbB1 HIS 60 H 0.02 -0.06 -0.08 -0.55 8.41 7.75 2bzbB1 HIS 60 HA 0.11 0.22 0.47 -0.75 4.63 4.68 2bzbB1 HIS 60 HB2 0.05 0.09 -0.04 -0.04 3.26 3.32 2bzbB1 HIS 60 HB3 0.07 0.15 -0.11 -0.04 3.20 3.27 2bzbB1 HIS 60 HD2 0.02 0.10 -0.38 -0.04 6.97 6.67 2bzbB1 HIS 60 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 2bzbB1 HIS 61 H -0.52 0.07 0.07 -0.55 8.41 7.48 2bzbB1 HIS 61 HA -0.08 0.04 0.40 -0.75 4.63 4.23 2bzbB1 HIS 61 HB2 0.15 -0.06 -0.04 -0.04 3.26 3.28 2bzbB1 HIS 61 HB3 0.11 0.14 0.31 -0.04 3.20 3.71 2bzbB1 HIS 61 HD2 0.08 -0.01 -0.07 -0.04 6.97 6.92 2bzbB1 HIS 61 HE1 0.04 0.01 -0.00 -0.04 7.75 7.75 2bzbB1 HIS 62 H 0.27 0.66 -0.04 -0.55 8.41 8.76 2bzbB1 HIS 62 HA 0.10 0.10 0.19 -0.75 4.63 4.27 2bzbB1 HIS 62 HB2 -0.06 0.10 -0.18 -0.04 3.26 3.08 2bzbB1 HIS 62 HB3 0.09 0.00 -0.03 -0.04 3.20 3.23 2bzbB1 HIS 62 HD2 -0.01 0.03 0.04 -0.04 6.97 6.98 2bzbB1 HIS 62 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72