============================================================================= 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. TYR 15 0.840 12.289 -3.626 17.165 -99.200 -91.000 PHE 29 1.000 21.896 -12.238 23.191 -99.200 -91.000 HIS 32 0.900 22.542 -12.741 14.080 -99.200 -91.000 HIS 35 0.900 12.468 -3.269 6.882 -99.200 -91.000 HIS 46 0.900 11.609 -0.428 10.901 -99.200 -91.000 TRP 48 1.040 17.590 -4.536 19.093 -99.200 -91.000 TRP6 48 1.020 19.441 -4.818 20.516 -99.200 -91.000 TYR 72 0.840 17.694 9.073 11.079 -99.200 -91.000 HIS 83 0.900 24.645 2.092 16.712 -99.200 -91.000 PHE 97 1.000 24.575 -6.782 23.884 -99.200 -91.000 TYR 108 0.840 20.254 -3.153 30.987 -99.200 -91.000 TYR 110 0.840 14.064 -5.116 22.279 -99.200 -91.000 PHE 111 1.000 15.723 3.353 21.908 -99.200 -91.000 PHE 114 1.000 13.647 6.221 9.372 -99.200 -91.000 HIS 117 0.900 10.474 3.911 12.073 -99.200 -91.000 TRP 118 1.040 10.599 7.912 20.192 -99.200 -91.000 TRP6 118 1.020 9.283 8.016 22.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azbB1 ALA 1 HA 0.01 -0.03 0.20 -0.75 4.34 3.77 1azbB1 ALA 1 HB3 0.01 -0.06 0.10 -0.04 1.41 1.42 1azbB1 GLN 2 H 0.01 0.10 0.13 -0.55 8.47 8.17 1azbB1 GLN 2 HA -0.01 0.03 0.51 -0.75 4.36 4.14 1azbB1 GLN 2 HB2 -0.01 0.05 0.17 -0.04 2.15 2.32 1azbB1 GLN 2 HB3 -0.05 -0.05 0.00 -0.04 2.02 1.88 1azbB1 GLN 2 HG2 -0.03 -0.00 0.03 -0.04 2.40 2.36 1azbB1 GLN 2 HG3 -0.02 0.01 0.03 -0.04 2.39 2.37 1azbB1 GLN 2 HE21 -0.03 0.00 -0.04 -0.04 6.97 6.86 1azbB1 GLN 2 HE22 -0.04 0.00 -0.03 -0.04 7.69 7.59 1azbB1 CYS 3 H -0.05 0.14 0.10 -0.55 8.50 8.14 1azbB1 CYS 3 HA 0.25 0.14 0.75 -0.75 4.58 4.97 1azbB1 CYS 3 HB2 -0.06 -0.06 0.23 -0.04 2.97 3.04 1azbB1 CYS 3 HB3 0.03 0.34 0.42 -0.04 2.97 3.72 1azbB1 GLU 4 H -0.17 0.37 -0.34 -0.55 8.60 7.91 1azbB1 GLU 4 HA -0.97 0.18 0.82 -0.75 4.29 3.55 1azbB1 GLU 4 HB2 -0.16 -0.09 -0.05 -0.04 2.09 1.76 1azbB1 GLU 4 HB3 -0.18 0.03 -0.09 -0.04 1.99 1.70 1azbB1 GLU 4 HG2 -0.34 0.01 0.06 -0.04 2.34 2.02 1azbB1 GLU 4 HG3 -0.18 -0.03 -0.12 -0.04 2.34 1.96 1azbB1 ALA 5 H -0.55 0.59 0.36 -0.55 8.40 8.25 1azbB1 ALA 5 HA -0.06 0.10 0.64 -0.75 4.34 4.27 1azbB1 ALA 5 HB3 0.05 0.03 -0.05 -0.04 1.41 1.40 1azbB1 THR 6 H -0.03 0.20 0.17 -0.55 8.28 8.07 1azbB1 THR 6 HA -0.04 0.28 1.13 -0.75 4.39 5.00 1azbB1 THR 6 HB -0.01 -0.02 0.07 -0.04 4.32 4.31 1azbB1 THR 6 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 1azbB1 ILE 7 H -0.11 0.78 0.36 -0.55 8.25 8.73 1azbB1 ILE 7 HA -0.04 0.15 0.96 -0.75 4.18 4.50 1azbB1 ILE 7 HB -0.23 0.02 -0.22 -0.04 1.89 1.42 1azbB1 ILE 7 HG12 -0.02 0.08 -0.14 -0.04 1.49 1.37 1azbB1 ILE 7 HG13 -0.03 -0.09 0.10 -0.04 1.21 1.15 1azbB1 ILE 7 HG23 -0.36 0.01 -0.13 -0.04 0.93 0.41 1azbB1 ILE 7 HD13 -0.43 0.01 -0.12 -0.04 0.88 0.30 1azbB1 GLU 8 H 0.05 0.08 0.18 -0.55 8.60 8.36 1azbB1 GLU 8 HA 0.07 0.29 1.04 -0.75 4.29 4.93 1azbB1 GLU 8 HB2 0.05 -0.05 0.10 -0.04 2.09 2.15 1azbB1 GLU 8 HB3 0.05 0.03 0.06 -0.04 1.99 2.09 1azbB1 GLU 8 HG2 0.03 0.05 -0.13 -0.04 2.34 2.24 1azbB1 GLU 8 HG3 0.02 -0.03 -0.17 -0.04 2.34 2.11 1azbB1 SER 9 H 0.05 0.63 0.49 -0.55 8.46 9.08 1azbB1 SER 9 HA -0.06 0.36 1.02 -0.75 4.49 5.06 1azbB1 SER 9 HB2 -0.67 0.03 0.08 -0.04 3.95 3.34 1azbB1 SER 9 HB3 -0.04 0.02 -0.04 -0.04 3.93 3.83 1azbB1 ASN 10 H -0.22 0.33 0.25 -0.55 8.53 8.34 1azbB1 ASN 10 HA -0.01 0.09 1.01 -0.75 4.76 5.09 1azbB1 ASN 10 HB2 0.04 -0.08 0.13 -0.04 2.88 2.92 1azbB1 ASN 10 HB3 0.01 0.10 -0.33 -0.04 2.79 2.53 1azbB1 ASN 10 HD21 -0.01 0.09 -0.12 -0.04 7.03 6.95 1azbB1 ASN 10 HD22 0.01 0.06 -0.12 -0.04 7.74 7.65 1azbB1 ASP 11 H 0.08 0.18 0.18 -0.55 8.40 8.28 1azbB1 ASP 11 HA 0.11 0.24 0.63 -0.75 4.63 4.85 1azbB1 ASP 11 HB2 0.05 0.05 0.13 -0.04 2.71 2.90 1azbB1 ASP 11 HB3 0.04 0.12 0.17 -0.04 2.70 2.99 1azbB1 ALA 12 H -0.01 0.00 -0.30 -0.55 8.40 7.54 1azbB1 ALA 12 HA -0.03 0.21 0.64 -0.75 4.34 4.40 1azbB1 ALA 12 HB3 -0.02 0.01 0.01 -0.04 1.41 1.36 1azbB1 MET 13 H -0.06 0.15 -0.43 -0.55 8.47 7.58 1azbB1 MET 13 HA -0.26 0.06 0.28 -0.75 4.52 3.86 1azbB1 MET 13 HB2 -0.15 0.05 -0.48 -0.04 2.15 1.53 1azbB1 MET 13 HB3 -0.20 0.01 0.34 -0.04 2.03 2.13 1azbB1 MET 13 HG2 -0.55 -0.02 0.04 -0.04 2.63 2.06 1azbB1 MET 13 HG3 -0.37 0.01 0.00 -0.04 2.56 2.16 1azbB1 MET 13 HE3 -0.16 -0.01 -0.02 -0.04 2.10 1.88 1azbB1 GLN 14 H -0.20 -0.04 0.01 -0.55 8.47 7.70 1azbB1 GLN 14 HA -0.14 0.36 0.94 -0.75 4.36 4.76 1azbB1 GLN 14 HB2 -0.04 -0.16 -0.23 -0.04 2.15 1.68 1azbB1 GLN 14 HB3 -0.01 0.16 0.01 -0.04 2.02 2.14 1azbB1 GLN 14 HG2 -0.05 0.17 -0.22 -0.04 2.40 2.26 1azbB1 GLN 14 HG3 -0.07 -0.12 -0.81 -0.04 2.39 1.35 1azbB1 GLN 14 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 1azbB1 GLN 14 HE22 -0.02 0.08 -0.05 -0.04 7.69 7.66 1azbB1 TYR 15 H 0.10 0.27 0.21 -0.55 8.29 8.32 1azbB1 TYR 15 HA -0.01 0.30 0.97 -0.75 4.56 5.06 1azbB1 TYR 15 HB2 0.14 0.09 0.07 -0.04 3.06 3.31 1azbB1 TYR 15 HB3 0.16 -0.17 0.06 -0.04 2.98 2.99 1azbB1 TYR 15 HD2 0.15 0.11 -0.14 -0.04 7.15 7.22 1azbB1 TYR 15 HE2 0.24 0.04 -0.32 -0.04 6.85 6.77 1azbB1 ASN 16 H 0.17 0.30 0.26 -0.55 8.53 8.71 1azbB1 ASN 16 HA 0.09 0.22 0.73 -0.75 4.76 5.04 1azbB1 ASN 16 HB2 0.05 0.03 0.17 -0.04 2.88 3.09 1azbB1 ASN 16 HB3 0.06 -0.02 0.03 -0.04 2.79 2.82 1azbB1 ASN 16 HD21 0.03 0.04 0.00 -0.04 7.03 7.07 1azbB1 ASN 16 HD22 0.04 0.03 0.02 -0.04 7.74 7.79 1azbB1 LEU 17 H 0.18 0.12 -0.20 -0.55 8.37 7.92 1azbB1 LEU 17 HA 0.10 0.20 1.01 -0.75 4.35 4.91 1azbB1 LEU 17 HB2 0.08 -0.05 -0.00 -0.04 1.64 1.62 1azbB1 LEU 17 HB3 0.13 0.09 -0.11 -0.04 1.64 1.72 1azbB1 LEU 17 HG 0.04 -0.15 -0.13 -0.04 1.64 1.36 1azbB1 LEU 17 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.89 1azbB1 LEU 17 HD23 0.06 0.07 0.10 -0.04 0.89 1.07 1azbB1 LYS 18 H 0.12 0.15 0.17 -0.55 8.42 8.30 1azbB1 LYS 18 HA 0.15 0.25 0.78 -0.75 4.32 4.75 1azbB1 LYS 18 HB2 0.08 -0.03 0.16 -0.04 1.87 2.04 1azbB1 LYS 18 HB3 0.06 0.00 0.08 -0.04 1.79 1.89 1azbB1 LYS 18 HG2 0.06 -0.01 0.03 -0.04 1.46 1.50 1azbB1 LYS 18 HG3 0.07 0.11 0.08 -0.04 1.46 1.69 1azbB1 LYS 18 HD2 0.11 -0.23 -0.38 -0.04 1.69 1.14 1azbB1 LYS 18 HD3 0.07 0.01 -0.08 -0.04 1.68 1.64 1azbB1 LYS 18 HE2 0.08 0.04 0.01 -0.04 2.99 3.08 1azbB1 LYS 18 HE3 0.17 0.02 -0.23 -0.04 2.99 2.91 1azbB1 GLU 19 H 0.16 0.11 0.12 -0.55 8.60 8.44 1azbB1 GLU 19 HA 0.19 0.30 1.03 -0.75 4.29 5.06 1azbB1 GLU 19 HB2 0.08 -0.10 -0.08 -0.04 2.09 1.96 1azbB1 GLU 19 HB3 0.09 -0.02 -0.14 -0.04 1.99 1.88 1azbB1 GLU 19 HG2 0.09 0.17 0.11 -0.04 2.34 2.68 1azbB1 GLU 19 HG3 0.06 -0.03 -0.04 -0.04 2.34 2.29 1azbB1 MET 20 H 0.26 0.76 0.40 -0.55 8.47 9.34 1azbB1 MET 20 HA 0.11 0.15 0.92 -0.75 4.52 4.96 1azbB1 MET 20 HB2 0.21 -0.05 -0.08 -0.04 2.15 2.18 1azbB1 MET 20 HB3 0.11 0.02 -0.12 -0.04 2.03 2.00 1azbB1 MET 20 HG2 0.06 0.07 -0.36 -0.04 2.63 2.37 1azbB1 MET 20 HG3 0.28 -0.01 -0.45 -0.04 2.56 2.34 1azbB1 MET 20 HE3 0.03 0.00 -0.22 -0.04 2.10 1.86 1azbB1 VAL 21 H 0.05 0.21 0.12 -0.55 8.24 8.07 1azbB1 VAL 21 HA 0.00 0.37 1.11 -0.75 4.13 4.85 1azbB1 VAL 21 HB 0.02 -0.03 0.03 -0.04 2.12 2.10 1azbB1 VAL 21 HG13 -0.00 0.00 -0.34 -0.04 0.97 0.59 1azbB1 VAL 21 HG23 0.04 -0.00 -0.25 -0.04 0.95 0.70 1azbB1 VAL 22 H -0.12 0.68 0.22 -0.55 8.24 8.47 1azbB1 VAL 22 HA -0.52 0.13 0.77 -0.75 4.13 3.76 1azbB1 VAL 22 HB -0.22 -0.03 -0.05 -0.04 2.12 1.79 1azbB1 VAL 22 HG13 -0.37 0.03 -0.23 -0.04 0.97 0.35 1azbB1 VAL 22 HG23 -0.75 0.01 -0.26 -0.04 0.95 -0.10 1azbB1 ASP 23 H -0.03 0.23 0.13 -0.55 8.40 8.18 1azbB1 ASP 23 HA -0.01 0.00 0.52 -0.75 4.63 4.38 1azbB1 ASP 23 HB2 0.03 0.13 0.08 -0.04 2.71 2.92 1azbB1 ASP 23 HB3 0.03 0.05 0.02 -0.04 2.70 2.77 1azbB1 LYS 24 H -0.00 0.14 0.20 -0.55 8.42 8.21 1azbB1 LYS 24 HA -0.01 0.16 0.42 -0.75 4.32 4.14 1azbB1 LYS 24 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 1azbB1 LYS 24 HB3 0.01 0.05 0.04 -0.04 1.79 1.83 1azbB1 LYS 24 HG2 0.01 0.04 0.06 -0.04 1.46 1.52 1azbB1 LYS 24 HG3 0.00 -0.07 0.08 -0.04 1.46 1.43 1azbB1 LYS 24 HD2 0.01 0.00 -0.12 -0.04 1.69 1.54 1azbB1 LYS 24 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1azbB1 LYS 24 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1azbB1 LYS 24 HE3 0.02 -0.01 0.03 -0.04 2.99 2.98 1azbB1 SER 25 H 0.01 0.02 -0.36 -0.55 8.46 7.58 1azbB1 SER 25 HA 0.01 0.11 0.52 -0.75 4.49 4.37 1azbB1 SER 25 HB2 0.01 0.00 0.10 -0.04 3.95 4.01 1azbB1 SER 25 HB3 0.01 -0.05 0.05 -0.04 3.93 3.90 1azbB1 CYS 26 H 0.01 0.45 -0.43 -0.55 8.50 7.98 1azbB1 CYS 26 HA 0.01 0.12 0.88 -0.75 4.58 4.83 1azbB1 CYS 26 HB2 0.03 0.03 -0.03 -0.04 2.97 2.95 1azbB1 CYS 26 HB3 0.05 0.20 0.03 -0.04 2.97 3.21 1azbB1 LYS 27 H -0.01 0.10 0.24 -0.55 8.42 8.19 1azbB1 LYS 27 HA -0.00 0.16 0.68 -0.75 4.32 4.40 1azbB1 LYS 27 HB2 -0.00 0.06 0.08 -0.04 1.87 1.97 1azbB1 LYS 27 HB3 -0.01 -0.03 0.17 -0.04 1.79 1.87 1azbB1 LYS 27 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.30 1azbB1 LYS 27 HG3 -0.00 -0.03 0.10 -0.04 1.46 1.49 1azbB1 LYS 27 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1azbB1 LYS 27 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 1azbB1 LYS 27 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1azbB1 LYS 27 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1azbB1 GLN 28 H -0.03 0.11 0.20 -0.55 8.47 8.20 1azbB1 GLN 28 HA -0.09 0.16 1.04 -0.75 4.36 4.71 1azbB1 GLN 28 HB2 -0.07 -0.05 -0.00 -0.04 2.15 1.99 1azbB1 GLN 28 HB3 -0.12 0.03 -0.04 -0.04 2.02 1.84 1azbB1 GLN 28 HG2 -0.04 0.05 -0.12 -0.04 2.40 2.25 1azbB1 GLN 28 HG3 -0.03 -0.08 -0.23 -0.04 2.39 2.01 1azbB1 GLN 28 HE21 -0.02 0.01 -0.10 -0.04 6.97 6.83 1azbB1 GLN 28 HE22 -0.01 -0.02 -0.17 -0.04 7.69 7.45 1azbB1 PHE 29 H -0.37 0.53 0.33 -0.55 8.34 8.27 1azbB1 PHE 29 HA -0.27 0.39 0.97 -0.75 4.62 4.95 1azbB1 PHE 29 HB2 -0.37 -0.00 -0.30 -0.04 3.15 2.43 1azbB1 PHE 29 HB3 -1.08 -0.04 -0.11 -0.04 3.06 1.79 1azbB1 PHE 29 HD2 -0.17 -0.01 -0.21 -0.04 7.28 6.85 1azbB1 PHE 29 HE2 -0.09 0.03 -0.16 -0.04 7.38 7.12 1azbB1 PHE 29 HZ -0.08 0.04 -0.29 -0.04 7.32 6.95 1azbB1 THR 30 H -0.99 0.49 0.33 -0.55 8.28 7.57 1azbB1 THR 30 HA -0.40 0.35 1.14 -0.75 4.39 4.73 1azbB1 THR 30 HB -0.52 -0.05 0.14 -0.04 4.32 3.85 1azbB1 THR 30 HG23 -0.52 -0.01 -0.23 -0.04 1.22 0.41 1azbB1 VAL 31 H -0.40 0.66 0.35 -0.55 8.24 8.29 1azbB1 VAL 31 HA -0.59 0.25 1.02 -0.75 4.13 4.06 1azbB1 VAL 31 HB -0.82 -0.03 0.04 -0.04 2.12 1.26 1azbB1 VAL 31 HG13 -1.22 -0.01 -0.32 -0.04 0.97 -0.63 1azbB1 VAL 31 HG23 -0.63 0.01 -0.25 -0.04 0.95 0.03 1azbB1 HIS 32 H -0.37 0.73 0.36 -0.55 8.41 8.59 1azbB1 HIS 32 HA -0.16 0.19 1.03 -0.75 4.63 4.94 1azbB1 HIS 32 HB2 -0.14 -0.09 0.24 -0.04 3.26 3.23 1azbB1 HIS 32 HB3 -0.10 0.04 -0.02 -0.04 3.20 3.07 1azbB1 HIS 32 HD2 -0.16 -0.03 -0.22 -0.04 6.97 6.51 1azbB1 HIS 32 HE1 -0.12 0.00 -0.11 -0.04 7.75 7.48 1azbB1 LEU 33 H -0.03 0.68 0.33 -0.55 8.37 8.79 1azbB1 LEU 33 HA -0.05 0.26 0.94 -0.75 4.35 4.74 1azbB1 LEU 33 HB2 -0.04 -0.04 -0.11 -0.04 1.64 1.41 1azbB1 LEU 33 HB3 0.06 -0.03 0.07 -0.04 1.64 1.70 1azbB1 LEU 33 HG 0.15 0.01 -0.46 -0.04 1.64 1.30 1azbB1 LEU 33 HD13 0.23 0.03 -0.22 -0.04 0.93 0.93 1azbB1 LEU 33 HD23 0.27 -0.01 -0.38 -0.04 0.89 0.73 1azbB1 LYS 34 H 0.05 0.58 0.37 -0.55 8.42 8.87 1azbB1 LYS 34 HA 0.08 0.26 1.08 -0.75 4.32 4.98 1azbB1 LYS 34 HB2 0.05 -0.10 0.03 -0.04 1.87 1.81 1azbB1 LYS 34 HB3 0.05 0.06 -0.08 -0.04 1.79 1.79 1azbB1 LYS 34 HG2 0.01 0.05 -0.28 -0.04 1.46 1.21 1azbB1 LYS 34 HG3 0.01 -0.01 -0.22 -0.04 1.46 1.21 1azbB1 LYS 34 HD2 -0.02 0.03 -0.11 -0.04 1.69 1.55 1azbB1 LYS 34 HD3 -0.03 -0.03 -0.12 -0.04 1.68 1.46 1azbB1 LYS 34 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 1azbB1 LYS 34 HE3 0.00 0.03 -0.08 -0.04 2.99 2.90 1azbB1 HIS 35 H 0.17 0.76 0.20 -0.55 8.41 8.99 1azbB1 HIS 35 HA 0.13 0.14 0.83 -0.75 4.63 4.97 1azbB1 HIS 35 HB2 0.12 0.02 -0.20 -0.04 3.26 3.17 1azbB1 HIS 35 HB3 0.06 0.15 -0.04 -0.04 3.20 3.33 1azbB1 HIS 35 HD2 -0.04 0.19 -0.07 -0.04 6.97 7.00 1azbB1 HIS 35 HE1 0.03 -0.22 -0.18 -0.04 7.75 7.34 1azbB1 VAL 36 H 0.16 0.63 0.29 -0.55 8.24 8.77 1azbB1 VAL 36 HA 0.11 0.22 0.98 -0.75 4.13 4.70 1azbB1 VAL 36 HB 0.06 0.01 0.19 -0.04 2.12 2.34 1azbB1 VAL 36 HG13 0.06 0.01 -0.10 -0.04 0.97 0.89 1azbB1 VAL 36 HG23 0.06 0.02 -0.05 -0.04 0.95 0.94 1azbB1 GLY 37 H 0.65 0.06 -0.17 -0.55 8.43 8.43 1azbB1 GLY 37 HA2 0.11 0.20 0.74 -0.51 4.01 4.54 1azbB1 GLY 37 HA3 0.25 -0.12 0.40 -0.51 4.01 4.03 1azbB1 LYS 38 H 0.04 0.08 0.16 -0.55 8.42 8.15 1azbB1 LYS 38 HA -0.06 0.34 1.06 -0.75 4.32 4.91 1azbB1 LYS 38 HB2 -0.02 0.02 0.17 -0.04 1.87 2.01 1azbB1 LYS 38 HB3 -0.00 0.07 -0.08 -0.04 1.79 1.74 1azbB1 LYS 38 HG2 0.01 -0.09 0.04 -0.04 1.46 1.38 1azbB1 LYS 38 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.38 1azbB1 LYS 38 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 1azbB1 LYS 38 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1azbB1 LYS 38 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1azbB1 LYS 38 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 1azbB1 MET 39 H -0.02 -0.01 0.03 -0.55 8.47 7.93 1azbB1 MET 39 HA -0.04 0.20 0.84 -0.75 4.52 4.77 1azbB1 MET 39 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 1azbB1 MET 39 HB3 -0.03 0.05 0.02 -0.04 2.03 2.03 1azbB1 MET 39 HG2 -0.01 0.05 -0.01 -0.04 2.63 2.62 1azbB1 MET 39 HG3 0.01 -0.10 -0.01 -0.04 2.56 2.42 1azbB1 MET 39 HE3 0.01 0.00 0.06 -0.04 2.10 2.13 1azbB1 ALA 40 H -0.04 0.16 0.16 -0.55 8.40 8.12 1azbB1 ALA 40 HA -0.08 0.15 0.51 -0.75 4.34 4.17 1azbB1 ALA 40 HB3 -0.01 0.03 0.09 -0.04 1.41 1.47 1azbB1 LYS 41 H -0.03 0.21 0.11 -0.55 8.42 8.15 1azbB1 LYS 41 HA -0.07 0.14 0.23 -0.75 4.32 3.87 1azbB1 LYS 41 HB2 0.09 0.04 -0.14 -0.04 1.87 1.81 1azbB1 LYS 41 HB3 0.02 -0.02 -0.26 -0.04 1.79 1.49 1azbB1 LYS 41 HG2 0.05 -0.07 0.00 -0.04 1.46 1.40 1azbB1 LYS 41 HG3 0.11 0.04 -0.16 -0.04 1.46 1.40 1azbB1 LYS 41 HD2 0.07 0.03 -0.16 -0.04 1.69 1.58 1azbB1 LYS 41 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1azbB1 LYS 41 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1azbB1 LYS 41 HE3 0.07 -0.05 -0.07 -0.04 2.99 2.90 1azbB1 VAL 42 H 0.05 0.06 -0.24 -0.55 8.24 7.56 1azbB1 VAL 42 HA 0.24 0.11 0.31 -0.75 4.13 4.03 1azbB1 VAL 42 HB 0.10 0.06 0.06 -0.04 2.12 2.30 1azbB1 VAL 42 HG13 0.07 -0.01 0.00 -0.04 0.97 1.00 1azbB1 VAL 42 HG23 0.05 -0.01 -0.13 -0.04 0.95 0.82 1azbB1 ALA 43 H 0.01 0.20 -0.48 -0.55 8.40 7.58 1azbB1 ALA 43 HA 0.11 0.31 1.18 -0.75 4.34 5.19 1azbB1 ALA 43 HB3 0.02 -0.02 -0.02 -0.04 1.41 1.34 1azbB1 MET 44 H -0.15 0.42 -0.08 -0.55 8.47 8.10 1azbB1 MET 44 HA -0.31 0.22 0.60 -0.75 4.52 4.28 1azbB1 MET 44 HB2 -0.05 0.08 -0.24 -0.04 2.15 1.89 1azbB1 MET 44 HB3 -0.06 -0.14 -0.08 -0.04 2.03 1.71 1azbB1 MET 44 HG2 0.04 -0.17 0.05 -0.04 2.63 2.51 1azbB1 MET 44 HG3 -0.16 -0.01 0.07 -0.04 2.56 2.41 1azbB1 MET 44 HE3 -0.02 0.02 0.02 -0.04 2.10 2.08 1azbB1 GLY 45 H -1.09 0.27 -0.05 -0.55 8.43 7.01 1azbB1 GLY 45 HA2 -0.15 0.16 0.51 -0.51 4.01 4.02 1azbB1 GLY 45 HA3 -0.17 -0.00 0.27 -0.51 4.01 3.59 1azbB1 HIS 46 H 0.11 0.52 0.31 -0.55 8.41 8.81 1azbB1 HIS 46 HA 0.16 0.14 0.83 -0.75 4.63 5.01 1azbB1 HIS 46 HB2 0.04 -0.04 -0.04 -0.04 3.26 3.18 1azbB1 HIS 46 HB3 0.09 0.06 -0.02 -0.04 3.20 3.29 1azbB1 HIS 46 HD2 -0.89 -0.14 -0.19 -0.04 6.97 5.71 1azbB1 HIS 46 HE1 -0.51 -0.01 -0.06 -0.04 7.75 7.12 1azbB1 ASN 47 H 0.33 0.10 0.11 -0.55 8.53 8.53 1azbB1 ASN 47 HA 0.28 0.30 0.53 -0.75 4.76 5.12 1azbB1 ASN 47 HB2 0.26 0.07 -0.15 -0.04 2.88 3.02 1azbB1 ASN 47 HB3 0.26 0.00 -0.41 -0.04 2.79 2.60 1azbB1 ASN 47 HD21 0.15 -0.03 -0.17 -0.04 7.03 6.94 1azbB1 ASN 47 HD22 0.18 0.33 -0.15 -0.04 7.74 8.06 1azbB1 TRP 48 H 0.36 0.22 0.04 -0.55 7.97 8.05 1azbB1 TRP 48 HA 0.17 0.19 0.57 -0.75 4.62 4.80 1azbB1 TRP 48 HB2 0.08 0.03 -0.24 -0.04 3.23 3.06 1azbB1 TRP 48 HB3 0.03 -0.08 -0.02 -0.04 3.23 3.13 1azbB1 TRP 48 HD1 -0.48 0.02 -0.19 -0.04 7.22 6.53 1azbB1 TRP 48 HE1 -1.39 0.01 -0.24 -0.04 10.20 8.54 1azbB1 TRP 48 HE3 -0.01 -0.08 -0.39 -0.04 7.59 7.07 1azbB1 TRP 48 HZ2 -0.20 0.00 -0.26 -0.04 7.44 6.94 1azbB1 TRP 48 HZ3 -0.07 -0.02 -0.33 -0.04 7.13 6.67 1azbB1 TRP 48 HH2 0.03 0.01 -0.26 -0.04 7.19 6.92 1azbB1 VAL 49 H -0.57 0.43 0.24 -0.55 8.24 7.80 1azbB1 VAL 49 HA -0.17 0.26 1.05 -0.75 4.13 4.51 1azbB1 VAL 49 HB -1.30 0.00 0.03 -0.04 2.12 0.81 1azbB1 VAL 49 HG13 -0.22 0.01 -0.16 -0.04 0.97 0.55 1azbB1 VAL 49 HG23 -0.12 -0.01 -0.20 -0.04 0.95 0.58 1azbB1 LEU 50 H -0.29 0.65 0.32 -0.55 8.37 8.49 1azbB1 LEU 50 HA -0.38 0.36 1.16 -0.75 4.35 4.73 1azbB1 LEU 50 HB2 -1.05 -0.03 -0.20 -0.04 1.64 0.32 1azbB1 LEU 50 HB3 -0.37 -0.07 0.10 -0.04 1.64 1.26 1azbB1 LEU 50 HG -0.21 0.02 -0.24 -0.04 1.64 1.17 1azbB1 LEU 50 HD13 -0.08 0.05 -0.23 -0.04 0.93 0.64 1azbB1 LEU 50 HD23 -0.46 -0.01 -0.21 -0.04 0.89 0.16 1azbB1 THR 51 H 0.04 0.69 0.33 -0.55 8.28 8.80 1azbB1 THR 51 HA 0.04 0.22 0.90 -0.75 4.39 4.80 1azbB1 THR 51 HB 0.06 -0.05 0.11 -0.04 4.32 4.40 1azbB1 THR 51 HG23 0.15 0.01 -0.38 -0.04 1.22 0.95 1azbB1 LYS 52 H 0.07 0.20 0.23 -0.55 8.42 8.38 1azbB1 LYS 52 HA -0.00 0.17 0.67 -0.75 4.32 4.41 1azbB1 LYS 52 HB2 -0.01 -0.06 0.17 -0.04 1.87 1.92 1azbB1 LYS 52 HB3 -0.09 -0.05 0.14 -0.04 1.79 1.75 1azbB1 LYS 52 HG2 -0.07 0.07 0.10 -0.04 1.46 1.51 1azbB1 LYS 52 HG3 0.16 0.03 0.09 -0.04 1.46 1.71 1azbB1 LYS 52 HD2 0.01 -0.06 0.06 -0.04 1.69 1.65 1azbB1 LYS 52 HD3 -0.00 0.02 0.05 -0.04 1.68 1.70 1azbB1 LYS 52 HE2 0.12 0.07 0.03 -0.04 2.99 3.17 1azbB1 LYS 52 HE3 0.08 0.02 0.05 -0.04 2.99 3.10 1azbB1 GLU 53 H -0.14 0.36 0.32 -0.55 8.60 8.59 1azbB1 GLU 53 HA -0.06 0.08 0.36 -0.75 4.29 3.91 1azbB1 GLU 53 HB2 -0.11 0.18 0.16 -0.04 2.09 2.29 1azbB1 GLU 53 HB3 -0.10 -0.03 0.10 -0.04 1.99 1.92 1azbB1 GLU 53 HG2 -0.07 0.04 -0.01 -0.04 2.34 2.26 1azbB1 GLU 53 HG3 -0.07 -0.02 -0.12 -0.04 2.34 2.08 1azbB1 ALA 54 H -0.08 0.06 -0.35 -0.55 8.40 7.49 1azbB1 ALA 54 HA -0.09 0.21 0.64 -0.75 4.34 4.34 1azbB1 ALA 54 HB3 -0.06 0.02 0.05 -0.04 1.41 1.37 1azbB1 ASP 55 H -0.06 0.52 -0.21 -0.55 8.40 8.10 1azbB1 ASP 55 HA -0.09 0.10 0.65 -0.75 4.63 4.53 1azbB1 ASP 55 HB2 -0.01 0.09 0.12 -0.04 2.71 2.87 1azbB1 ASP 55 HB3 -0.03 -0.05 0.12 -0.04 2.70 2.70 1azbB1 LYS 56 H -0.17 0.32 -0.52 -0.55 8.42 7.50 1azbB1 LYS 56 HA -0.46 0.05 0.23 -0.75 4.32 3.39 1azbB1 LYS 56 HB2 -0.37 0.04 -0.01 -0.04 1.87 1.49 1azbB1 LYS 56 HB3 -0.33 0.12 0.09 -0.04 1.79 1.63 1azbB1 LYS 56 HG2 -0.79 -0.04 -0.34 -0.04 1.46 0.24 1azbB1 LYS 56 HG3 -1.40 -0.01 -0.17 -0.04 1.46 -0.17 1azbB1 LYS 56 HD2 -0.14 0.07 -0.11 -0.04 1.69 1.47 1azbB1 LYS 56 HD3 -0.23 0.01 -0.06 -0.04 1.68 1.36 1azbB1 LYS 56 HE2 -0.14 0.05 0.01 -0.04 2.99 2.87 1azbB1 LYS 56 HE3 -0.24 -0.08 -0.05 -0.04 2.99 2.58 1azbB1 GLN 57 H -0.40 0.22 -0.07 -0.55 8.47 7.67 1azbB1 GLN 57 HA -0.90 0.07 0.37 -0.75 4.36 3.14 1azbB1 GLN 57 HB2 -0.35 0.04 0.10 -0.04 2.15 1.90 1azbB1 GLN 57 HB3 -0.30 0.03 -0.03 -0.04 2.02 1.69 1azbB1 GLN 57 HG2 -0.80 -0.02 0.03 -0.04 2.40 1.57 1azbB1 GLN 57 HG3 -0.64 0.03 0.00 -0.04 2.39 1.74 1azbB1 GLN 57 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1azbB1 GLN 57 HE22 -0.06 0.02 -0.01 -0.04 7.69 7.60 1azbB1 GLY 58 H -0.22 0.15 -0.36 -0.55 8.43 7.45 1azbB1 GLY 58 HA2 -0.14 0.06 0.36 -0.51 4.01 3.78 1azbB1 GLY 58 HA3 -0.11 0.07 0.25 -0.51 4.01 3.70 1azbB1 VAL 59 H -0.13 0.64 -0.08 -0.55 8.24 8.12 1azbB1 VAL 59 HA -0.02 -0.00 0.46 -0.75 4.13 3.81 1azbB1 VAL 59 HB 0.04 0.18 0.08 -0.04 2.12 2.38 1azbB1 VAL 59 HG13 0.17 -0.01 -0.22 -0.04 0.97 0.87 1azbB1 VAL 59 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 1azbB1 ALA 60 H -0.22 0.58 -0.16 -0.55 8.40 8.05 1azbB1 ALA 60 HA 0.09 0.08 0.42 -0.75 4.34 4.17 1azbB1 ALA 60 HB3 -0.47 0.02 0.02 -0.04 1.41 0.95 1azbB1 THR 61 H -0.19 0.51 -0.20 -0.55 8.28 7.85 1azbB1 THR 61 HA -0.05 0.01 0.46 -0.75 4.39 4.06 1azbB1 THR 61 HB -0.09 0.01 0.15 -0.04 4.32 4.35 1azbB1 THR 61 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.13 1azbB1 ASP 62 H -0.05 0.57 -0.16 -0.55 8.40 8.21 1azbB1 ASP 62 HA -0.01 0.08 0.32 -0.75 4.63 4.27 1azbB1 ASP 62 HB2 -0.02 0.12 0.13 -0.04 2.71 2.89 1azbB1 ASP 62 HB3 -0.01 -0.07 -0.03 -0.04 2.70 2.55 1azbB1 GLY 63 H 0.01 0.59 -0.29 -0.55 8.43 8.19 1azbB1 GLY 63 HA2 0.03 -0.22 0.28 -0.51 4.01 3.59 1azbB1 GLY 63 HA3 0.06 0.37 0.21 -0.51 4.01 4.15 1azbB1 MET 64 H 0.04 0.52 -0.17 -0.55 8.47 8.31 1azbB1 MET 64 HA 0.02 0.03 0.37 -0.75 4.52 4.19 1azbB1 MET 64 HB2 -0.02 0.02 0.13 -0.04 2.15 2.24 1azbB1 MET 64 HB3 0.01 0.21 0.16 -0.04 2.03 2.37 1azbB1 MET 64 HG2 0.00 0.01 -0.29 -0.04 2.63 2.31 1azbB1 MET 64 HG3 -0.08 -0.07 0.06 -0.04 2.56 2.43 1azbB1 MET 64 HE3 0.03 0.01 0.01 -0.04 2.10 2.11 1azbB1 ASN 65 H 0.03 0.32 -0.35 -0.55 8.53 7.99 1azbB1 ASN 65 HA 0.04 0.07 0.48 -0.75 4.76 4.60 1azbB1 ASN 65 HB2 0.01 0.09 -0.03 -0.04 2.88 2.90 1azbB1 ASN 65 HB3 0.01 -0.05 0.11 -0.04 2.79 2.81 1azbB1 ASN 65 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.90 1azbB1 ASN 65 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.66 1azbB1 ALA 66 H 0.07 0.48 -0.67 -0.55 8.40 7.73 1azbB1 ALA 66 HA -0.02 0.08 0.62 -0.75 4.34 4.27 1azbB1 ALA 66 HB3 -0.02 -0.01 -0.10 -0.04 1.41 1.24 1azbB1 GLY 67 H 0.02 0.34 -0.23 -0.55 8.43 8.02 1azbB1 GLY 67 HA2 -0.23 0.09 0.32 -0.51 4.01 3.68 1azbB1 GLY 67 HA3 -0.19 0.11 0.48 -0.51 4.01 3.90 1azbB1 LEU 68 H -0.48 0.20 0.14 -0.55 8.37 7.69 1azbB1 LEU 68 HA -0.86 0.08 0.34 -0.75 4.35 3.16 1azbB1 LEU 68 HB2 -0.14 0.07 0.11 -0.04 1.64 1.64 1azbB1 LEU 68 HB3 -0.13 -0.01 0.13 -0.04 1.64 1.59 1azbB1 LEU 68 HG -0.02 0.02 -0.20 -0.04 1.64 1.40 1azbB1 LEU 68 HD13 0.20 0.00 -0.04 -0.04 0.93 1.05 1azbB1 LEU 68 HD23 0.10 0.00 -0.07 -0.04 0.89 0.88 1azbB1 ALA 69 H -0.18 0.12 -0.11 -0.55 8.40 7.69 1azbB1 ALA 69 HA -0.06 0.09 0.40 -0.75 4.34 4.02 1azbB1 ALA 69 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1azbB1 GLN 70 H -0.18 0.23 -0.60 -0.55 8.47 7.37 1azbB1 GLN 70 HA -0.03 0.14 0.69 -0.75 4.36 4.41 1azbB1 GLN 70 HB2 -0.12 0.16 -0.21 -0.04 2.15 1.94 1azbB1 GLN 70 HB3 -0.06 0.10 0.10 -0.04 2.02 2.12 1azbB1 GLN 70 HG2 -0.05 -0.01 -0.02 -0.04 2.40 2.28 1azbB1 GLN 70 HG3 -0.04 -0.04 0.07 -0.04 2.39 2.34 1azbB1 GLN 70 HE21 0.01 -0.04 0.06 -0.04 6.97 6.96 1azbB1 GLN 70 HE22 -0.01 0.11 0.12 -0.04 7.69 7.86 1azbB1 ASP 71 H -0.11 0.49 -0.44 -0.55 8.40 7.80 1azbB1 ASP 71 HA 0.03 0.00 0.29 -0.75 4.63 4.20 1azbB1 ASP 71 HB2 0.09 0.23 -0.10 -0.04 2.71 2.88 1azbB1 ASP 71 HB3 0.16 -0.01 0.18 -0.04 2.70 2.98 1azbB1 TYR 72 H -0.30 0.45 -0.42 -0.55 8.29 7.47 1azbB1 TYR 72 HA -0.04 0.17 0.06 -0.75 4.56 3.99 1azbB1 TYR 72 HB2 0.02 -0.01 -0.55 -0.04 3.06 2.48 1azbB1 TYR 72 HB3 -0.02 0.12 -0.18 -0.04 2.98 2.86 1azbB1 TYR 72 HD2 -0.05 0.11 -0.14 -0.04 7.15 7.03 1azbB1 TYR 72 HE2 -0.29 0.08 0.02 -0.04 6.85 6.61 1azbB1 VAL 73 H -0.04 0.42 -0.41 -0.55 8.24 7.67 1azbB1 VAL 73 HA -0.03 0.07 0.80 -0.75 4.13 4.21 1azbB1 VAL 73 HB -0.39 0.07 -0.08 -0.04 2.12 1.69 1azbB1 VAL 73 HG13 -0.27 0.02 -0.18 -0.04 0.97 0.49 1azbB1 VAL 73 HG23 -0.23 0.03 -0.23 -0.04 0.95 0.48 1azbB1 LYS 74 H -0.02 0.10 -0.02 -0.55 8.42 7.92 1azbB1 LYS 74 HA -0.02 0.03 0.52 -0.75 4.32 4.10 1azbB1 LYS 74 HB2 -0.01 0.14 -0.04 -0.04 1.87 1.92 1azbB1 LYS 74 HB3 -0.02 -0.09 0.04 -0.04 1.79 1.68 1azbB1 LYS 74 HG2 -0.01 0.19 -0.28 -0.04 1.46 1.32 1azbB1 LYS 74 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 1azbB1 LYS 74 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1azbB1 LYS 74 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1azbB1 LYS 74 HE2 -0.01 -0.08 -0.04 -0.04 2.99 2.82 1azbB1 LYS 74 HE3 -0.01 0.05 -0.16 -0.04 2.99 2.84 1azbB1 ALA 75 H -0.01 0.10 0.20 -0.55 8.40 8.14 1azbB1 ALA 75 HA 0.01 0.06 0.45 -0.75 4.34 4.11 1azbB1 ALA 75 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 1azbB1 GLY 76 H 0.04 0.14 0.14 -0.55 8.43 8.20 1azbB1 GLY 76 HA2 0.03 0.04 0.27 -0.51 4.01 3.84 1azbB1 GLY 76 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 1azbB1 ASP 77 H 0.01 0.35 -0.43 -0.55 8.40 7.79 1azbB1 ASP 77 HA 0.00 -0.00 0.41 -0.75 4.63 4.29 1azbB1 ASP 77 HB2 -0.01 0.18 0.02 -0.04 2.71 2.86 1azbB1 ASP 77 HB3 -0.00 -0.03 0.08 -0.04 2.70 2.71 1azbB1 THR 78 H 0.01 0.14 0.24 -0.55 8.28 8.11 1azbB1 THR 78 HA 0.02 0.18 0.46 -0.75 4.39 4.29 1azbB1 THR 78 HB 0.01 0.02 0.12 -0.04 4.32 4.42 1azbB1 THR 78 HG23 0.01 0.02 0.09 -0.04 1.22 1.30 1azbB1 ARG 79 H 0.01 0.00 -0.29 -0.55 8.46 7.63 1azbB1 ARG 79 HA 0.01 0.11 0.51 -0.75 4.34 4.22 1azbB1 ARG 79 HB2 0.00 0.01 -0.03 -0.04 1.90 1.84 1azbB1 ARG 79 HB3 0.01 -0.06 0.08 -0.04 1.80 1.78 1azbB1 ARG 79 HG2 -0.01 0.01 0.00 -0.04 1.67 1.64 1azbB1 ARG 79 HG3 -0.00 -0.05 -0.03 -0.04 1.67 1.55 1azbB1 ARG 79 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 1azbB1 ARG 79 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 1azbB1 VAL 80 H 0.02 0.32 -0.44 -0.55 8.24 7.59 1azbB1 VAL 80 HA 0.01 0.14 0.72 -0.75 4.13 4.24 1azbB1 VAL 80 HB 0.05 0.15 0.06 -0.04 2.12 2.34 1azbB1 VAL 80 HG13 0.09 -0.01 -0.30 -0.04 0.97 0.70 1azbB1 VAL 80 HG23 -0.00 -0.04 -0.10 -0.04 0.95 0.76 1azbB1 ILE 81 H -0.05 0.72 0.40 -0.55 8.25 8.77 1azbB1 ILE 81 HA -0.04 0.10 0.48 -0.75 4.18 3.97 1azbB1 ILE 81 HB -0.23 -0.03 -0.01 -0.04 1.89 1.58 1azbB1 ILE 81 HG12 -0.03 0.04 -0.06 -0.04 1.49 1.39 1azbB1 ILE 81 HG13 -0.02 0.07 -0.00 -0.04 1.21 1.22 1azbB1 ILE 81 HG23 -0.29 -0.02 -0.16 -0.04 0.93 0.42 1azbB1 ILE 81 HD13 -0.05 -0.03 -0.16 -0.04 0.88 0.61 1azbB1 ALA 82 H -0.09 0.26 0.14 -0.55 8.40 8.16 1azbB1 ALA 82 HA 0.04 0.15 0.47 -0.75 4.34 4.25 1azbB1 ALA 82 HB3 0.00 0.01 -0.19 -0.04 1.41 1.19 1azbB1 HIS 83 H -0.04 0.33 0.17 -0.55 8.41 8.32 1azbB1 HIS 83 HA 0.21 0.31 0.74 -0.75 4.63 5.13 1azbB1 HIS 83 HB2 0.04 0.06 0.15 -0.04 3.26 3.47 1azbB1 HIS 83 HB3 -0.01 -0.07 -0.17 -0.04 3.20 2.91 1azbB1 HIS 83 HD2 0.03 -0.03 -0.15 -0.04 6.97 6.77 1azbB1 HIS 83 HE1 0.05 -0.04 -0.16 -0.04 7.75 7.56 1azbB1 THR 84 H 0.33 0.32 0.25 -0.55 8.28 8.62 1azbB1 THR 84 HA 0.03 0.15 0.75 -0.75 4.39 4.57 1azbB1 THR 84 HB 0.12 -0.07 0.09 -0.04 4.32 4.42 1azbB1 THR 84 HG23 0.15 0.01 -0.13 -0.04 1.22 1.21 1azbB1 LYS 85 H 0.11 0.05 0.11 -0.55 8.42 8.14 1azbB1 LYS 85 HA 0.20 0.20 0.59 -0.75 4.32 4.56 1azbB1 LYS 85 HB2 0.10 -0.05 -0.16 -0.04 1.87 1.72 1azbB1 LYS 85 HB3 0.11 0.05 0.03 -0.04 1.79 1.94 1azbB1 LYS 85 HG2 0.08 0.05 0.03 -0.04 1.46 1.58 1azbB1 LYS 85 HG3 0.06 -0.05 0.05 -0.04 1.46 1.49 1azbB1 LYS 85 HD2 0.06 -0.02 0.02 -0.04 1.69 1.70 1azbB1 LYS 85 HD3 0.06 0.04 0.02 -0.04 1.68 1.75 1azbB1 LYS 85 HE2 0.03 -0.01 0.04 -0.04 2.99 3.01 1azbB1 LYS 85 HE3 0.04 0.02 0.03 -0.04 2.99 3.04 1azbB1 VAL 86 H 0.15 0.12 0.12 -0.55 8.24 8.08 1azbB1 VAL 86 HA 0.23 0.24 0.41 -0.75 4.13 4.25 1azbB1 VAL 86 HB 0.18 -0.01 0.07 -0.04 2.12 2.32 1azbB1 VAL 86 HG13 0.30 -0.03 -0.28 -0.04 0.97 0.92 1azbB1 VAL 86 HG23 0.34 -0.00 -0.26 -0.04 0.95 0.98 1azbB1 ILE 87 H 0.19 0.66 0.33 -0.55 8.25 8.88 1azbB1 ILE 87 HA 0.09 0.18 0.97 -0.75 4.18 4.66 1azbB1 ILE 87 HB 0.10 0.03 -0.07 -0.04 1.89 1.91 1azbB1 ILE 87 HG12 0.20 0.18 -0.02 -0.04 1.49 1.82 1azbB1 ILE 87 HG13 0.27 -0.07 -0.25 -0.04 1.21 1.11 1azbB1 ILE 87 HG23 0.10 0.02 -0.36 -0.04 0.93 0.64 1azbB1 ILE 87 HD13 0.15 0.00 -0.41 -0.04 0.88 0.58 1azbB1 GLY 88 H 0.02 0.16 0.11 -0.55 8.43 8.16 1azbB1 GLY 88 HA2 -0.12 0.23 0.75 -0.51 4.01 4.37 1azbB1 GLY 88 HA3 -0.11 -0.15 0.31 -0.51 4.01 3.55 1azbB1 GLY 89 H -0.48 0.65 0.12 -0.55 8.43 8.18 1azbB1 GLY 89 HA2 -0.61 -0.07 0.20 -0.51 4.01 3.02 1azbB1 GLY 89 HA3 -0.33 0.00 0.01 -0.51 4.01 3.18 1azbB1 GLY 90 H -0.03 0.44 0.28 -0.55 8.43 8.57 1azbB1 GLY 90 HA2 0.00 0.01 0.41 -0.51 4.01 3.92 1azbB1 GLY 90 HA3 -0.02 0.02 0.47 -0.51 4.01 3.97 1azbB1 GLU 91 H 0.00 0.31 -0.05 -0.55 8.60 8.32 1azbB1 GLU 91 HA 0.02 0.16 0.89 -0.75 4.29 4.60 1azbB1 GLU 91 HB2 0.04 0.12 0.06 -0.04 2.09 2.27 1azbB1 GLU 91 HB3 0.04 -0.01 0.11 -0.04 1.99 2.10 1azbB1 GLU 91 HG2 0.01 0.01 -0.00 -0.04 2.34 2.31 1azbB1 GLU 91 HG3 -0.01 0.10 -0.34 -0.04 2.34 2.05 1azbB1 SER 92 H 0.04 0.28 0.25 -0.55 8.46 8.48 1azbB1 SER 92 HA 0.07 0.24 0.86 -0.75 4.49 4.90 1azbB1 SER 92 HB2 0.02 0.08 0.10 -0.04 3.95 4.11 1azbB1 SER 92 HB3 0.02 -0.02 -0.21 -0.04 3.93 3.68 1azbB1 ASP 93 H 0.05 0.64 0.40 -0.55 8.40 8.94 1azbB1 ASP 93 HA 0.04 0.11 0.60 -0.75 4.63 4.63 1azbB1 ASP 93 HB2 0.07 0.07 -0.08 -0.04 2.71 2.73 1azbB1 ASP 93 HB3 0.08 -0.03 0.05 -0.04 2.70 2.75 1azbB1 SER 94 H 0.02 0.27 0.26 -0.55 8.46 8.46 1azbB1 SER 94 HA -0.06 0.33 1.17 -0.75 4.49 5.18 1azbB1 SER 94 HB2 0.03 -0.02 0.04 -0.04 3.95 3.95 1azbB1 SER 94 HB3 -0.04 0.00 -0.03 -0.04 3.93 3.82 1azbB1 VAL 95 H -0.19 0.54 0.33 -0.55 8.24 8.37 1azbB1 VAL 95 HA -0.03 0.15 0.76 -0.75 4.13 4.27 1azbB1 VAL 95 HB 0.00 0.10 -0.08 -0.04 2.12 2.10 1azbB1 VAL 95 HG13 0.09 -0.02 -0.20 -0.04 0.97 0.79 1azbB1 VAL 95 HG23 0.07 -0.01 -0.03 -0.04 0.95 0.94 1azbB1 THR 96 H 0.00 0.26 0.20 -0.55 8.28 8.19 1azbB1 THR 96 HA -0.15 0.35 1.26 -0.75 4.39 5.10 1azbB1 THR 96 HB -0.04 -0.01 0.08 -0.04 4.32 4.31 1azbB1 THR 96 HG23 -0.12 0.00 -0.21 -0.04 1.22 0.85 1azbB1 PHE 97 H -0.45 0.57 0.33 -0.55 8.34 8.24 1azbB1 PHE 97 HA 0.02 0.19 0.85 -0.75 4.62 4.93 1azbB1 PHE 97 HB2 0.04 0.04 0.06 -0.04 3.15 3.25 1azbB1 PHE 97 HB3 0.06 0.06 -0.15 -0.04 3.06 2.99 1azbB1 PHE 97 HD2 0.07 0.05 -0.40 -0.04 7.28 6.96 1azbB1 PHE 97 HE2 0.12 -0.01 -0.28 -0.04 7.38 7.16 1azbB1 PHE 97 HZ 0.14 -0.02 -0.27 -0.04 7.32 7.13 1azbB1 ASP 98 H 0.21 0.21 0.17 -0.55 8.40 8.44 1azbB1 ASP 98 HA 0.01 0.14 0.66 -0.75 4.63 4.70 1azbB1 ASP 98 HB2 0.11 0.04 0.24 -0.04 2.71 3.06 1azbB1 ASP 98 HB3 0.08 -0.14 -0.13 -0.04 2.70 2.47 1azbB1 VAL 99 H -0.01 0.60 0.30 -0.55 8.24 8.59 1azbB1 VAL 99 HA 0.09 0.00 0.18 -0.75 4.13 3.66 1azbB1 VAL 99 HB -0.00 0.19 0.01 -0.04 2.12 2.27 1azbB1 VAL 99 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 1azbB1 VAL 99 HG23 -0.06 -0.04 -0.39 -0.04 0.95 0.42 1azbB1 SER 100 H 0.04 0.10 -0.19 -0.55 8.46 7.86 1azbB1 SER 100 HA 0.03 0.19 0.45 -0.75 4.49 4.40 1azbB1 SER 100 HB2 0.03 0.02 0.13 -0.04 3.95 4.09 1azbB1 SER 100 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 1azbB1 LYS 101 H 0.08 0.46 -0.40 -0.55 8.42 8.00 1azbB1 LYS 101 HA 0.04 0.04 0.53 -0.75 4.32 4.17 1azbB1 LYS 101 HB2 0.09 0.20 0.07 -0.04 1.87 2.19 1azbB1 LYS 101 HB3 -0.01 -0.06 -0.01 -0.04 1.79 1.67 1azbB1 LYS 101 HG2 0.03 0.00 0.06 -0.04 1.46 1.51 1azbB1 LYS 101 HG3 0.05 -0.05 -0.01 -0.04 1.46 1.41 1azbB1 LYS 101 HD2 0.07 -0.04 0.06 -0.04 1.69 1.73 1azbB1 LYS 101 HD3 0.12 -0.01 0.13 -0.04 1.68 1.89 1azbB1 LYS 101 HE2 0.12 -0.08 0.07 -0.04 2.99 3.06 1azbB1 LYS 101 HE3 0.02 0.00 0.07 -0.04 2.99 3.04 1azbB1 LEU 102 H 0.03 0.44 -0.38 -0.55 8.37 7.91 1azbB1 LEU 102 HA -0.08 0.12 0.82 -0.75 4.35 4.46 1azbB1 LEU 102 HB2 0.00 0.11 -0.11 -0.04 1.64 1.60 1azbB1 LEU 102 HB3 -0.07 -0.09 -0.07 -0.04 1.64 1.36 1azbB1 LEU 102 HG 0.06 0.02 -0.08 -0.04 1.64 1.59 1azbB1 LEU 102 HD13 0.00 -0.02 -0.19 -0.04 0.93 0.68 1azbB1 LEU 102 HD23 -0.60 0.00 -0.29 -0.04 0.89 -0.04 1azbB1 THR 103 H 0.27 0.14 0.12 -0.55 8.28 8.26 1azbB1 THR 103 HA 0.08 0.25 0.88 -0.75 4.39 4.84 1azbB1 THR 103 HB 0.20 -0.09 0.12 -0.04 4.32 4.51 1azbB1 THR 103 HG23 0.06 -0.02 -0.21 -0.04 1.22 1.00 1azbB1 PRO 104 HA 0.06 -0.01 0.43 -0.51 4.44 4.40 1azbB1 PRO 104 HB2 0.03 0.02 0.11 -0.04 2.28 2.40 1azbB1 PRO 104 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1azbB1 PRO 104 HG2 0.03 0.03 0.11 -0.04 2.03 2.15 1azbB1 PRO 104 HG3 0.03 0.07 0.08 -0.04 2.03 2.16 1azbB1 PRO 104 HD2 0.04 0.09 0.25 -0.04 3.68 4.03 1azbB1 PRO 104 HD3 0.05 0.37 0.23 -0.04 3.65 4.26 1azbB1 GLY 105 H 0.05 0.14 0.18 -0.55 8.43 8.25 1azbB1 GLY 105 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 1azbB1 GLY 105 HA3 0.02 0.11 0.39 -0.51 4.01 4.02 1azbB1 GLU 106 H 0.07 0.54 -0.30 -0.55 8.60 8.36 1azbB1 GLU 106 HA -0.08 0.08 0.78 -0.75 4.29 4.31 1azbB1 GLU 106 HB2 -0.02 0.07 0.08 -0.04 2.09 2.19 1azbB1 GLU 106 HB3 -0.29 -0.05 0.00 -0.04 1.99 1.61 1azbB1 GLU 106 HG2 -0.33 -0.02 0.15 -0.04 2.34 2.10 1azbB1 GLU 106 HG3 -0.14 -0.00 0.06 -0.04 2.34 2.22 1azbB1 ALA 107 H -0.16 0.10 0.25 -0.55 8.40 8.03 1azbB1 ALA 107 HA 0.03 0.22 0.81 -0.75 4.34 4.66 1azbB1 ALA 107 HB3 -0.05 -0.01 0.12 -0.04 1.41 1.43 1azbB1 TYR 108 H 0.26 0.93 0.48 -0.55 8.29 9.41 1azbB1 TYR 108 HA -0.01 -0.02 1.08 -0.75 4.56 4.85 1azbB1 TYR 108 HB2 0.03 -0.03 0.05 -0.04 3.06 3.07 1azbB1 TYR 108 HB3 -0.02 0.12 0.04 -0.04 2.98 3.07 1azbB1 TYR 108 HD2 -0.00 0.12 -0.19 -0.04 7.15 7.04 1azbB1 TYR 108 HE2 0.00 0.06 -0.02 -0.04 6.85 6.84 1azbB1 ALA 109 H 0.09 0.49 0.25 -0.55 8.40 8.69 1azbB1 ALA 109 HA -0.04 0.36 1.21 -0.75 4.34 5.12 1azbB1 ALA 109 HB3 0.02 -0.02 0.03 -0.04 1.41 1.40 1azbB1 TYR 110 H -0.38 0.55 0.28 -0.55 8.29 8.20 1azbB1 TYR 110 HA -0.43 0.48 1.13 -0.75 4.56 4.98 1azbB1 TYR 110 HB2 -1.58 -0.04 -0.07 -0.04 3.06 1.33 1azbB1 TYR 110 HB3 -0.70 -0.04 -0.17 -0.04 2.98 2.03 1azbB1 TYR 110 HD2 -0.06 0.00 -0.42 -0.04 7.15 6.63 1azbB1 TYR 110 HE2 -0.06 0.08 -0.35 -0.04 6.85 6.48 1azbB1 PHE 111 H -0.63 0.41 0.32 -0.55 8.34 7.89 1azbB1 PHE 111 HA 0.35 0.21 0.61 -0.75 4.62 5.04 1azbB1 PHE 111 HB2 0.20 0.12 0.13 -0.04 3.15 3.56 1azbB1 PHE 111 HB3 0.08 0.04 -0.10 -0.04 3.06 3.04 1azbB1 PHE 111 HD2 0.04 0.03 -0.53 -0.04 7.28 6.78 1azbB1 PHE 111 HE2 -0.06 -0.02 -0.24 -0.04 7.38 7.02 1azbB1 PHE 111 HZ -0.08 -0.04 -0.21 -0.04 7.32 6.95 1azbB1 CYS 112 H 0.34 0.52 0.17 -0.55 8.50 8.99 1azbB1 CYS 112 HA 0.23 0.09 0.54 -0.75 4.58 4.69 1azbB1 CYS 112 HB2 0.01 0.06 0.08 -0.04 2.97 3.07 1azbB1 CYS 112 HB3 0.23 0.05 0.07 -0.04 2.97 3.28 1azbB1 SER 113 H 0.16 0.16 -0.04 -0.55 8.46 8.20 1azbB1 SER 113 HA 0.36 0.15 0.81 -0.75 4.49 5.04 1azbB1 SER 113 HB2 0.17 0.01 0.15 -0.04 3.95 4.24 1azbB1 SER 113 HB3 0.20 -0.07 -0.07 -0.04 3.93 3.96 1azbB1 PHE 114 H 0.24 -0.07 -0.38 -0.55 8.34 7.58 1azbB1 PHE 114 HA -0.45 0.10 0.37 -0.75 4.62 3.88 1azbB1 PHE 114 HB2 -0.08 -0.11 -0.15 -0.04 3.15 2.78 1azbB1 PHE 114 HB3 -0.72 -0.01 -0.07 -0.04 3.06 2.23 1azbB1 PHE 114 HD2 -0.41 0.01 -0.25 -0.04 7.28 6.59 1azbB1 PHE 114 HE2 0.02 0.03 -0.07 -0.04 7.38 7.33 1azbB1 PHE 114 HZ 0.02 0.14 -0.18 -0.04 7.32 7.26 1azbB1 PRO 115 HA -0.17 -0.05 0.38 -0.51 4.44 4.10 1azbB1 PRO 115 HB2 -0.27 0.04 0.06 -0.04 2.28 2.07 1azbB1 PRO 115 HB3 -0.24 0.02 0.09 -0.04 2.02 1.85 1azbB1 PRO 115 HG2 -0.98 0.03 0.08 -0.04 2.03 1.12 1azbB1 PRO 115 HG3 -0.74 0.07 0.11 -0.04 2.03 1.43 1azbB1 PRO 115 HD2 -2.62 0.04 0.15 -0.04 3.68 1.22 1azbB1 PRO 115 HD3 -2.03 0.20 0.18 -0.04 3.65 1.97 1azbB1 GLY 116 H 0.09 0.10 0.15 -0.55 8.43 8.22 1azbB1 GLY 116 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.81 1azbB1 GLY 116 HA3 0.06 0.13 0.38 -0.51 4.01 4.07 1azbB1 HIS 117 H 0.23 0.71 -0.28 -0.55 8.41 8.52 1azbB1 HIS 117 HA -0.01 0.16 0.62 -0.75 4.63 4.63 1azbB1 HIS 117 HB2 0.22 0.09 -0.05 -0.04 3.26 3.48 1azbB1 HIS 117 HB3 0.08 -0.11 0.04 -0.04 3.20 3.17 1azbB1 HIS 117 HD2 0.12 -0.01 -0.32 -0.04 6.97 6.71 1azbB1 HIS 117 HE1 -0.59 -0.01 -0.20 -0.04 7.75 6.91 1azbB1 TRP 118 H 0.29 0.08 -0.11 -0.55 7.97 7.69 1azbB1 TRP 118 HA 0.17 0.15 0.44 -0.75 4.62 4.63 1azbB1 TRP 118 HB2 -0.04 -0.02 -0.03 -0.04 3.23 3.10 1azbB1 TRP 118 HB3 0.17 0.13 0.06 -0.04 3.23 3.55 1azbB1 TRP 118 HD1 0.02 0.01 -0.04 -0.04 7.22 7.17 1azbB1 TRP 118 HE1 -0.02 -0.00 -0.04 -0.04 10.20 10.09 1azbB1 TRP 118 HE3 -0.11 0.04 -0.38 -0.04 7.59 7.10 1azbB1 TRP 118 HZ2 -0.04 0.00 -0.03 -0.04 7.44 7.33 1azbB1 TRP 118 HZ3 -0.08 0.02 -0.10 -0.04 7.13 6.93 1azbB1 TRP 118 HH2 -0.05 0.00 -0.04 -0.04 7.19 7.06 1azbB1 ALA 119 H -0.90 0.12 -0.33 -0.55 8.40 6.74 1azbB1 ALA 119 HA -0.57 0.04 0.32 -0.75 4.34 3.37 1azbB1 ALA 119 HB3 -0.70 0.01 0.02 -0.04 1.41 0.70 1azbB1 MET 120 H -0.14 0.25 -0.33 -0.55 8.47 7.69 1azbB1 MET 120 HA -0.08 0.24 1.21 -0.75 4.52 5.14 1azbB1 MET 120 HB2 -0.13 0.01 0.14 -0.04 2.15 2.12 1azbB1 MET 120 HB3 -0.11 0.15 0.10 -0.04 2.03 2.14 1azbB1 MET 120 HG2 -0.09 -0.01 0.03 -0.04 2.63 2.52 1azbB1 MET 120 HG3 -0.14 -0.10 -0.19 -0.04 2.56 2.08 1azbB1 MET 120 HE3 -0.08 0.03 0.06 -0.04 2.10 2.08 1azbB1 MET 121 H -0.00 0.45 0.07 -0.55 8.47 8.44 1azbB1 MET 121 HA -0.06 0.10 0.93 -0.75 4.52 4.74 1azbB1 MET 121 HB2 -0.06 -0.04 0.20 -0.04 2.15 2.22 1azbB1 MET 121 HB3 -0.75 -0.08 0.01 -0.04 2.03 1.17 1azbB1 MET 121 HG2 -0.38 0.01 -0.42 -0.04 2.63 1.80 1azbB1 MET 121 HG3 -0.22 0.09 -0.08 -0.04 2.56 2.31 1azbB1 MET 121 HE3 -1.10 -0.02 -0.21 -0.04 2.10 0.73 1azbB1 LYS 122 H 0.16 0.38 0.12 -0.55 8.42 8.52 1azbB1 LYS 122 HA 0.25 0.23 0.89 -0.75 4.32 4.93 1azbB1 LYS 122 HB2 0.20 0.17 -0.16 -0.04 1.87 2.04 1azbB1 LYS 122 HB3 0.08 -0.02 -0.07 -0.04 1.79 1.74 1azbB1 LYS 122 HG2 0.05 0.14 0.20 -0.04 1.46 1.81 1azbB1 LYS 122 HG3 0.06 -0.10 -0.02 -0.04 1.46 1.36 1azbB1 LYS 122 HD2 0.01 -0.03 -0.13 -0.04 1.69 1.50 1azbB1 LYS 122 HD3 -0.08 0.05 -0.40 -0.04 1.68 1.22 1azbB1 LYS 122 HE2 -0.07 0.07 0.04 -0.04 2.99 3.00 1azbB1 LYS 122 HE3 -0.03 -0.07 -0.03 -0.04 2.99 2.82 1azbB1 GLY 123 H -0.48 0.54 0.42 -0.55 8.43 8.36 1azbB1 GLY 123 HA2 -0.18 0.16 0.80 -0.51 4.01 4.28 1azbB1 GLY 123 HA3 -0.68 0.02 0.32 -0.51 4.01 3.16 1azbB1 THR 124 H -0.10 0.61 0.46 -0.55 8.28 8.70 1azbB1 THR 124 HA -0.07 0.35 1.26 -0.75 4.39 5.18 1azbB1 THR 124 HB 0.03 -0.03 0.19 -0.04 4.32 4.46 1azbB1 THR 124 HG23 0.05 -0.00 -0.18 -0.04 1.22 1.05 1azbB1 LEU 125 H 0.16 0.69 0.36 -0.55 8.37 9.03 1azbB1 LEU 125 HA 0.23 0.34 1.08 -0.75 4.35 5.24 1azbB1 LEU 125 HB2 0.49 -0.04 -0.22 -0.04 1.64 1.84 1azbB1 LEU 125 HB3 0.25 -0.04 -0.07 -0.04 1.64 1.74 1azbB1 LEU 125 HG 0.13 0.12 -0.06 -0.04 1.64 1.79 1azbB1 LEU 125 HD13 0.34 -0.02 -0.25 -0.04 0.93 0.97 1azbB1 LEU 125 HD23 0.05 0.01 -0.43 -0.04 0.89 0.48 1azbB1 LYS 126 H 0.10 0.55 0.36 -0.55 8.42 8.87 1azbB1 LYS 126 HA 0.21 0.15 0.52 -0.75 4.32 4.44 1azbB1 LYS 126 HB2 0.08 0.01 0.01 -0.04 1.87 1.93 1azbB1 LYS 126 HB3 0.11 0.08 -0.03 -0.04 1.79 1.91 1azbB1 LYS 126 HG2 0.08 -0.01 0.02 -0.04 1.46 1.50 1azbB1 LYS 126 HG3 0.05 0.07 -0.34 -0.04 1.46 1.20 1azbB1 LYS 126 HD2 0.06 0.01 -0.22 -0.04 1.69 1.49 1azbB1 LYS 126 HD3 0.06 -0.03 -0.20 -0.04 1.68 1.47 1azbB1 LYS 126 HE2 0.04 0.07 -0.13 -0.04 2.99 2.92 1azbB1 LYS 126 HE3 0.03 -0.03 -0.11 -0.04 2.99 2.84 1azbB1 LEU 127 H 0.09 0.18 0.13 -0.55 8.37 8.22 1azbB1 LEU 127 HA -0.02 0.20 0.57 -0.75 4.35 4.35 1azbB1 LEU 127 HB2 0.05 -0.14 0.12 -0.04 1.64 1.63 1azbB1 LEU 127 HB3 0.02 0.10 0.05 -0.04 1.64 1.76 1azbB1 LEU 127 HG 0.02 -0.07 -0.15 -0.04 1.64 1.40 1azbB1 LEU 127 HD13 0.04 0.02 -0.33 -0.04 0.93 0.62 1azbB1 LEU 127 HD23 -0.03 0.05 -0.11 -0.04 0.89 0.77 1azbB1 SER 128 H -0.01 0.43 0.27 -0.55 8.46 8.60 1azbB1 SER 128 HA 0.01 0.05 0.36 -0.75 4.49 4.15 1azbB1 SER 128 HB2 0.01 0.07 0.10 -0.04 3.95 4.08 1azbB1 SER 128 HB3 -0.00 0.02 0.04 -0.04 3.93 3.94 1azbB1 ASN 129 H 0.01 0.18 0.06 -0.55 8.53 8.23 1azbB1 ASN 129 HA 0.01 0.14 0.27 -0.75 4.76 4.43 1azbB1 ASN 129 HB2 0.01 -0.01 0.08 -0.04 2.88 2.92 1azbB1 ASN 129 HB3 0.01 0.16 0.10 -0.04 2.79 3.02 1azbB1 ASN 129 HD21 0.02 0.00 -0.03 -0.04 7.03 6.97 1azbB1 ASN 129 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.69