============================================================================= 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 -3.644 11.398 7.732 -99.200 -91.000 PHE 29 1.000 -13.088 20.180 1.637 -99.200 -91.000 HIS 32 0.900 -14.154 20.370 10.819 -99.200 -91.000 HIS 35 0.900 -3.534 11.297 17.960 -99.200 -91.000 HIS 46 0.900 -0.813 10.894 14.050 -99.200 -91.000 TRP 48 1.040 -5.144 16.537 5.770 -99.200 -91.000 TRP6 48 1.020 -5.461 18.548 4.568 -99.200 -91.000 TYR 72 0.840 8.038 17.841 14.195 -99.200 -91.000 HIS 83 0.900 0.661 24.286 8.552 -99.200 -91.000 PHE 97 1.000 -7.880 23.329 1.334 -99.200 -91.000 TYR 108 0.840 -3.687 19.706 -5.905 -99.200 -91.000 TYR 110 0.840 -5.344 12.981 2.559 -99.200 -91.000 PHE 111 1.000 2.978 15.571 3.046 -99.200 -91.000 PHE 114 1.000 5.611 13.404 15.673 -99.200 -91.000 HIS 117 0.900 3.793 10.058 12.810 -99.200 -91.000 TRP 118 1.040 7.876 10.914 4.842 -99.200 -91.000 TRP6 118 1.020 8.274 9.576 2.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2azaA1 ALA 1 HA -0.01 -0.03 0.14 -0.75 4.34 3.68 2azaA1 ALA 1 HB3 -0.03 0.06 -0.00 -0.04 1.41 1.39 2azaA1 GLN 2 H 0.02 0.41 0.07 -0.55 8.47 8.43 2azaA1 GLN 2 HA 0.00 0.02 0.36 -0.75 4.36 3.98 2azaA1 GLN 2 HB2 -0.02 0.01 0.17 -0.04 2.15 2.27 2azaA1 GLN 2 HB3 -0.03 0.14 0.31 -0.04 2.02 2.40 2azaA1 GLN 2 HG2 -0.10 0.29 -0.00 -0.04 2.40 2.56 2azaA1 GLN 2 HG3 -0.08 0.18 0.15 -0.04 2.39 2.60 2azaA1 GLN 2 HE21 -0.04 -0.00 0.02 -0.04 6.97 6.90 2azaA1 GLN 2 HE22 -0.04 -0.01 0.04 -0.04 7.69 7.64 2azaA1 CYS 3 H -0.07 0.25 -0.01 -0.55 8.50 8.11 2azaA1 CYS 3 HA 0.22 0.08 0.66 -0.75 4.58 4.79 2azaA1 CYS 3 HB2 -0.10 -0.01 0.13 -0.04 2.97 2.95 2azaA1 CYS 3 HB3 -0.04 0.29 0.37 -0.04 2.97 3.54 2azaA1 GLU 4 H -0.19 0.30 -0.21 -0.55 8.60 7.95 2azaA1 GLU 4 HA -0.91 0.30 0.83 -0.75 4.29 3.76 2azaA1 GLU 4 HB2 -0.10 0.04 -0.07 -0.04 2.09 1.91 2azaA1 GLU 4 HB3 -0.09 0.01 0.05 -0.04 1.99 1.91 2azaA1 GLU 4 HG2 -0.30 0.09 -0.21 -0.04 2.34 1.88 2azaA1 GLU 4 HG3 -0.15 -0.04 -0.25 -0.04 2.34 1.85 2azaA1 ALA 5 H -0.35 0.56 0.38 -0.55 8.40 8.45 2azaA1 ALA 5 HA -0.01 0.11 0.55 -0.75 4.34 4.23 2azaA1 ALA 5 HB3 0.12 0.03 -0.02 -0.04 1.41 1.49 2azaA1 THR 6 H -0.02 0.24 0.18 -0.55 8.28 8.13 2azaA1 THR 6 HA -0.03 0.25 1.11 -0.75 4.39 4.97 2azaA1 THR 6 HB -0.03 -0.02 0.06 -0.04 4.32 4.29 2azaA1 THR 6 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 2azaA1 ILE 7 H -0.10 0.76 0.34 -0.55 8.25 8.70 2azaA1 ILE 7 HA -0.04 0.05 0.84 -0.75 4.18 4.28 2azaA1 ILE 7 HB -0.23 0.02 -0.22 -0.04 1.89 1.41 2azaA1 ILE 7 HG12 -0.05 0.06 -0.19 -0.04 1.49 1.27 2azaA1 ILE 7 HG13 -0.04 -0.15 0.11 -0.04 1.21 1.09 2azaA1 ILE 7 HG23 -0.42 -0.01 -0.17 -0.04 0.93 0.28 2azaA1 ILE 7 HD13 -0.50 0.02 -0.15 -0.04 0.88 0.22 2azaA1 GLU 8 H 0.05 0.07 0.23 -0.55 8.60 8.40 2azaA1 GLU 8 HA 0.07 0.30 1.09 -0.75 4.29 4.99 2azaA1 GLU 8 HB2 0.05 -0.06 0.08 -0.04 2.09 2.12 2azaA1 GLU 8 HB3 0.05 0.02 -0.01 -0.04 1.99 2.01 2azaA1 GLU 8 HG2 0.03 0.04 -0.11 -0.04 2.34 2.26 2azaA1 GLU 8 HG3 0.02 -0.03 -0.18 -0.04 2.34 2.11 2azaA1 SER 9 H 0.07 0.67 0.45 -0.55 8.46 9.09 2azaA1 SER 9 HA -0.12 0.48 0.89 -0.75 4.49 4.99 2azaA1 SER 9 HB2 -0.84 0.03 0.07 -0.04 3.95 3.17 2azaA1 SER 9 HB3 -0.03 0.00 -0.05 -0.04 3.93 3.81 2azaA1 ASN 10 H -0.17 0.33 0.24 -0.55 8.53 8.38 2azaA1 ASN 10 HA 0.03 0.06 0.79 -0.75 4.76 4.88 2azaA1 ASN 10 HB2 0.03 -0.03 0.09 -0.04 2.88 2.93 2azaA1 ASN 10 HB3 0.01 0.10 -0.25 -0.04 2.79 2.61 2azaA1 ASN 10 HD21 -0.01 0.09 -0.10 -0.04 7.03 6.96 2azaA1 ASN 10 HD22 0.01 0.06 -0.09 -0.04 7.74 7.68 2azaA1 ASP 11 H 0.06 0.21 0.15 -0.55 8.40 8.27 2azaA1 ASP 11 HA 0.09 0.19 0.53 -0.75 4.63 4.68 2azaA1 ASP 11 HB2 0.05 0.04 0.12 -0.04 2.71 2.88 2azaA1 ASP 11 HB3 0.04 0.11 0.14 -0.04 2.70 2.94 2azaA1 ALA 12 H -0.01 -0.04 -0.40 -0.55 8.40 7.40 2azaA1 ALA 12 HA -0.03 0.23 0.70 -0.75 4.34 4.48 2azaA1 ALA 12 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 2azaA1 MET 13 H -0.07 0.18 -0.25 -0.55 8.47 7.78 2azaA1 MET 13 HA -0.26 0.04 0.25 -0.75 4.52 3.80 2azaA1 MET 13 HB2 -0.17 -0.03 -0.38 -0.04 2.15 1.54 2azaA1 MET 13 HB3 -0.17 0.11 0.12 -0.04 2.03 2.05 2azaA1 MET 13 HG2 -0.48 -0.02 0.05 -0.04 2.63 2.14 2azaA1 MET 13 HG3 -0.84 0.02 -0.02 -0.04 2.56 1.67 2azaA1 MET 13 HE3 -0.10 0.00 -0.06 -0.04 2.10 1.90 2azaA1 GLN 14 H -0.19 -0.09 -0.04 -0.55 8.47 7.60 2azaA1 GLN 14 HA -0.14 0.32 0.89 -0.75 4.36 4.68 2azaA1 GLN 14 HB2 -0.05 -0.20 -0.18 -0.04 2.15 1.69 2azaA1 GLN 14 HB3 -0.01 0.22 -0.03 -0.04 2.02 2.16 2azaA1 GLN 14 HG2 -0.05 0.16 -0.20 -0.04 2.40 2.28 2azaA1 GLN 14 HG3 -0.06 -0.05 -0.64 -0.04 2.39 1.59 2azaA1 GLN 14 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 2azaA1 GLN 14 HE22 -0.02 0.08 -0.04 -0.04 7.69 7.67 2azaA1 TYR 15 H 0.08 0.27 0.23 -0.55 8.29 8.32 2azaA1 TYR 15 HA -0.00 0.39 0.93 -0.75 4.56 5.12 2azaA1 TYR 15 HB2 0.13 0.07 0.09 -0.04 3.06 3.31 2azaA1 TYR 15 HB3 0.16 -0.11 0.11 -0.04 2.98 3.10 2azaA1 TYR 15 HD2 0.15 0.07 -0.20 -0.04 7.15 7.12 2azaA1 TYR 15 HE2 0.26 0.03 -0.33 -0.04 6.85 6.77 2azaA1 ASP 16 H 0.16 0.19 0.29 -0.55 8.40 8.49 2azaA1 ASP 16 HA 0.08 0.18 0.76 -0.75 4.63 4.90 2azaA1 ASP 16 HB2 0.05 0.02 0.14 -0.04 2.71 2.88 2azaA1 ASP 16 HB3 0.06 -0.01 0.03 -0.04 2.70 2.74 2azaA1 LEU 17 H 0.15 0.09 0.01 -0.55 8.37 8.08 2azaA1 LEU 17 HA 0.10 0.16 0.87 -0.75 4.35 4.72 2azaA1 LEU 17 HB2 0.06 -0.07 0.07 -0.04 1.64 1.66 2azaA1 LEU 17 HB3 0.12 0.08 -0.09 -0.04 1.64 1.71 2azaA1 LEU 17 HG 0.01 -0.04 0.04 -0.04 1.64 1.60 2azaA1 LEU 17 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 2azaA1 LEU 17 HD23 0.05 0.04 0.05 -0.04 0.89 0.99 2azaA1 LYS 18 H 0.12 0.12 0.18 -0.55 8.42 8.29 2azaA1 LYS 18 HA 0.16 0.30 0.84 -0.75 4.32 4.85 2azaA1 LYS 18 HB2 0.07 -0.02 0.08 -0.04 1.87 1.96 2azaA1 LYS 18 HB3 0.06 0.06 0.20 -0.04 1.79 2.07 2azaA1 LYS 18 HG2 0.06 0.02 0.02 -0.04 1.46 1.51 2azaA1 LYS 18 HG3 0.09 0.09 -0.13 -0.04 1.46 1.46 2azaA1 LYS 18 HD2 0.09 -0.21 0.11 -0.04 1.69 1.63 2azaA1 LYS 18 HD3 0.06 0.01 0.04 -0.04 1.68 1.75 2azaA1 LYS 18 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 2azaA1 LYS 18 HE3 0.08 0.03 -0.26 -0.04 2.99 2.80 2azaA1 GLU 19 H 0.16 0.07 0.13 -0.55 8.60 8.41 2azaA1 GLU 19 HA 0.25 0.29 0.86 -0.75 4.29 4.94 2azaA1 GLU 19 HB2 0.12 0.08 0.08 -0.04 2.09 2.33 2azaA1 GLU 19 HB3 0.09 0.03 0.09 -0.04 1.99 2.15 2azaA1 GLU 19 HG2 0.07 -0.04 -0.09 -0.04 2.34 2.23 2azaA1 GLU 19 HG3 0.08 -0.03 -0.07 -0.04 2.34 2.28 2azaA1 MET 20 H 0.27 0.74 0.42 -0.55 8.47 9.35 2azaA1 MET 20 HA 0.09 0.13 0.84 -0.75 4.52 4.83 2azaA1 MET 20 HB2 0.24 0.00 -0.07 -0.04 2.15 2.28 2azaA1 MET 20 HB3 0.06 0.01 -0.16 -0.04 2.03 1.90 2azaA1 MET 20 HG2 0.04 0.02 -0.06 -0.04 2.63 2.59 2azaA1 MET 20 HG3 0.04 0.06 -0.28 -0.04 2.56 2.34 2azaA1 MET 20 HE3 0.06 0.00 -0.23 -0.04 2.10 1.89 2azaA1 VAL 21 H 0.04 0.23 0.13 -0.55 8.24 8.08 2azaA1 VAL 21 HA -0.00 0.30 0.99 -0.75 4.13 4.66 2azaA1 VAL 21 HB 0.02 0.00 0.07 -0.04 2.12 2.17 2azaA1 VAL 21 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.72 2azaA1 VAL 21 HG23 0.04 -0.00 -0.18 -0.04 0.95 0.77 2azaA1 VAL 22 H -0.09 0.71 0.36 -0.55 8.24 8.67 2azaA1 VAL 22 HA -0.45 0.14 0.80 -0.75 4.13 3.87 2azaA1 VAL 22 HB -0.16 -0.04 -0.01 -0.04 2.12 1.87 2azaA1 VAL 22 HG13 -0.21 0.02 -0.17 -0.04 0.97 0.57 2azaA1 VAL 22 HG23 -0.97 -0.01 -0.27 -0.04 0.95 -0.34 2azaA1 ASP 23 H 0.04 0.21 0.20 -0.55 8.40 8.30 2azaA1 ASP 23 HA 0.01 0.35 0.65 -0.75 4.63 4.88 2azaA1 ASP 23 HB2 0.05 0.12 0.19 -0.04 2.71 3.03 2azaA1 ASP 23 HB3 0.05 -0.00 0.14 -0.04 2.70 2.85 2azaA1 LYS 24 H 0.01 0.26 0.16 -0.55 8.42 8.30 2azaA1 LYS 24 HA 0.01 0.14 0.27 -0.75 4.32 3.99 2azaA1 LYS 24 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 2azaA1 LYS 24 HB3 0.01 0.04 0.04 -0.04 1.79 1.84 2azaA1 LYS 24 HG2 0.01 0.02 -0.15 -0.04 1.46 1.31 2azaA1 LYS 24 HG3 0.01 -0.02 -0.47 -0.04 1.46 0.94 2azaA1 LYS 24 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 2azaA1 LYS 24 HD3 0.02 0.06 -0.04 -0.04 1.68 1.68 2azaA1 LYS 24 HE2 0.02 0.03 -0.11 -0.04 2.99 2.90 2azaA1 LYS 24 HE3 0.02 -0.07 -0.19 -0.04 2.99 2.71 2azaA1 SER 25 H 0.02 0.03 -0.38 -0.55 8.46 7.58 2azaA1 SER 25 HA 0.01 0.11 0.50 -0.75 4.49 4.35 2azaA1 SER 25 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 2azaA1 SER 25 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 2azaA1 CYS 26 H 0.02 0.44 -0.36 -0.55 8.50 8.06 2azaA1 CYS 26 HA 0.01 0.03 0.68 -0.75 4.58 4.55 2azaA1 CYS 26 HB2 0.05 0.13 0.07 -0.04 2.97 3.18 2azaA1 CYS 26 HB3 0.06 0.14 -0.03 -0.04 2.97 3.10 2azaA1 LYS 27 H -0.01 0.11 0.23 -0.55 8.42 8.20 2azaA1 LYS 27 HA 0.00 0.19 0.84 -0.75 4.32 4.60 2azaA1 LYS 27 HB2 -0.00 0.07 0.05 -0.04 1.87 1.95 2azaA1 LYS 27 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.82 2azaA1 LYS 27 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 2azaA1 LYS 27 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.37 2azaA1 LYS 27 HD2 0.01 0.08 0.10 -0.04 1.69 1.83 2azaA1 LYS 27 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 2azaA1 LYS 27 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 2azaA1 LYS 27 HE3 0.01 -0.17 0.12 -0.04 2.99 2.91 2azaA1 GLN 28 H -0.03 0.14 0.18 -0.55 8.47 8.21 2azaA1 GLN 28 HA -0.09 0.21 0.99 -0.75 4.36 4.72 2azaA1 GLN 28 HB2 -0.11 -0.00 -0.06 -0.04 2.15 1.93 2azaA1 GLN 28 HB3 -0.11 0.06 0.00 -0.04 2.02 1.93 2azaA1 GLN 28 HG2 -0.04 0.00 -0.11 -0.04 2.40 2.21 2azaA1 GLN 28 HG3 -0.04 -0.08 -0.07 -0.04 2.39 2.16 2azaA1 GLN 28 HE21 -0.04 0.01 -0.06 -0.04 6.97 6.84 2azaA1 GLN 28 HE22 -0.03 0.00 -0.09 -0.04 7.69 7.53 2azaA1 PHE 29 H -0.39 0.76 0.35 -0.55 8.34 8.50 2azaA1 PHE 29 HA -0.29 0.34 0.96 -0.75 4.62 4.88 2azaA1 PHE 29 HB2 -0.37 -0.01 -0.16 -0.04 3.15 2.57 2azaA1 PHE 29 HB3 -1.16 -0.05 -0.07 -0.04 3.06 1.74 2azaA1 PHE 29 HD2 -0.14 -0.02 -0.16 -0.04 7.28 6.93 2azaA1 PHE 29 HE2 -0.09 -0.00 -0.16 -0.04 7.38 7.09 2azaA1 PHE 29 HZ -0.06 0.08 -0.33 -0.04 7.32 6.96 2azaA1 THR 30 H -1.14 0.55 0.30 -0.55 8.28 7.45 2azaA1 THR 30 HA -0.40 0.33 1.33 -0.75 4.39 4.89 2azaA1 THR 30 HB -0.45 -0.03 0.11 -0.04 4.32 3.91 2azaA1 THR 30 HG23 -0.67 -0.01 -0.36 -0.04 1.22 0.13 2azaA1 VAL 31 H -0.36 0.71 0.32 -0.55 8.24 8.36 2azaA1 VAL 31 HA -0.46 0.26 1.02 -0.75 4.13 4.19 2azaA1 VAL 31 HB -0.83 -0.04 0.03 -0.04 2.12 1.23 2azaA1 VAL 31 HG13 -1.20 -0.01 -0.31 -0.04 0.97 -0.59 2azaA1 VAL 31 HG23 -0.60 0.00 -0.24 -0.04 0.95 0.07 2azaA1 HIS 32 H -0.25 0.74 0.41 -0.55 8.41 8.76 2azaA1 HIS 32 HA -0.15 0.21 1.05 -0.75 4.63 4.98 2azaA1 HIS 32 HB2 -0.12 -0.09 0.16 -0.04 3.26 3.18 2azaA1 HIS 32 HB3 -0.09 0.04 -0.03 -0.04 3.20 3.08 2azaA1 HIS 32 HD2 -0.18 0.02 -0.21 -0.04 6.97 6.56 2azaA1 HIS 32 HE1 -0.11 0.00 -0.11 -0.04 7.75 7.49 2azaA1 LEU 33 H -0.05 0.77 0.39 -0.55 8.37 8.93 2azaA1 LEU 33 HA -0.02 0.21 0.86 -0.75 4.35 4.65 2azaA1 LEU 33 HB2 -0.00 -0.06 -0.09 -0.04 1.64 1.45 2azaA1 LEU 33 HB3 0.06 0.00 0.08 -0.04 1.64 1.74 2azaA1 LEU 33 HG 0.17 0.00 -0.42 -0.04 1.64 1.35 2azaA1 LEU 33 HD13 0.24 0.02 -0.19 -0.04 0.93 0.97 2azaA1 LEU 33 HD23 0.27 -0.01 -0.35 -0.04 0.89 0.76 2azaA1 LYS 34 H 0.07 0.60 0.41 -0.55 8.42 8.94 2azaA1 LYS 34 HA 0.08 0.21 1.01 -0.75 4.32 4.87 2azaA1 LYS 34 HB2 0.05 -0.06 0.05 -0.04 1.87 1.87 2azaA1 LYS 34 HB3 0.06 0.03 -0.07 -0.04 1.79 1.77 2azaA1 LYS 34 HG2 0.02 0.04 -0.12 -0.04 1.46 1.35 2azaA1 LYS 34 HG3 0.03 -0.05 -0.52 -0.04 1.46 0.87 2azaA1 LYS 34 HD2 -0.03 -0.01 -0.13 -0.04 1.69 1.48 2azaA1 LYS 34 HD3 0.01 -0.03 -0.16 -0.04 1.68 1.45 2azaA1 LYS 34 HE2 0.02 0.05 -0.10 -0.04 2.99 2.92 2azaA1 LYS 34 HE3 -0.01 0.00 -0.09 -0.04 2.99 2.85 2azaA1 HIS 35 H 0.17 0.89 0.23 -0.55 8.41 9.15 2azaA1 HIS 35 HA 0.15 0.14 0.84 -0.75 4.63 5.01 2azaA1 HIS 35 HB2 0.13 -0.00 -0.18 -0.04 3.26 3.17 2azaA1 HIS 35 HB3 0.06 0.15 0.05 -0.04 3.20 3.42 2azaA1 HIS 35 HD2 -0.09 0.16 -0.19 -0.04 6.97 6.80 2azaA1 HIS 35 HE1 0.02 -0.24 -0.21 -0.04 7.75 7.28 2azaA1 VAL 36 H 0.15 0.67 0.25 -0.55 8.24 8.77 2azaA1 VAL 36 HA 0.11 0.16 0.74 -0.75 4.13 4.38 2azaA1 VAL 36 HB 0.06 0.00 0.18 -0.04 2.12 2.32 2azaA1 VAL 36 HG13 0.06 0.00 -0.09 -0.04 0.97 0.90 2azaA1 VAL 36 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 2azaA1 GLY 37 H 0.60 0.08 -0.28 -0.55 8.43 8.28 2azaA1 GLY 37 HA2 0.11 0.16 0.63 -0.51 4.01 4.39 2azaA1 GLY 37 HA3 0.27 -0.08 0.31 -0.51 4.01 4.01 2azaA1 LYS 38 H 0.05 0.05 0.18 -0.55 8.42 8.15 2azaA1 LYS 38 HA -0.05 0.25 0.86 -0.75 4.32 4.63 2azaA1 LYS 38 HB2 -0.01 0.03 0.13 -0.04 1.87 1.99 2azaA1 LYS 38 HB3 0.00 0.07 -0.11 -0.04 1.79 1.71 2azaA1 LYS 38 HG2 0.02 -0.08 0.03 -0.04 1.46 1.38 2azaA1 LYS 38 HG3 0.00 0.01 -0.11 -0.04 1.46 1.31 2azaA1 LYS 38 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 2azaA1 LYS 38 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2azaA1 LYS 38 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2azaA1 LYS 38 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 2azaA1 MET 39 H -0.00 -0.03 0.08 -0.55 8.47 7.97 2azaA1 MET 39 HA -0.03 0.11 0.59 -0.75 4.52 4.44 2azaA1 MET 39 HB2 0.03 -0.02 0.09 -0.04 2.15 2.21 2azaA1 MET 39 HB3 -0.02 0.07 -0.03 -0.04 2.03 2.01 2azaA1 MET 39 HG2 0.00 0.02 0.05 -0.04 2.63 2.66 2azaA1 MET 39 HG3 0.01 -0.08 0.01 -0.04 2.56 2.46 2azaA1 MET 39 HE3 0.02 0.01 0.04 -0.04 2.10 2.12 2azaA1 ALA 40 H -0.03 0.13 0.17 -0.55 8.40 8.12 2azaA1 ALA 40 HA -0.06 0.15 0.41 -0.75 4.34 4.08 2azaA1 ALA 40 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2azaA1 LYS 41 H -0.03 0.21 0.13 -0.55 8.42 8.17 2azaA1 LYS 41 HA -0.12 0.16 0.20 -0.75 4.32 3.81 2azaA1 LYS 41 HB2 0.03 0.07 -0.20 -0.04 1.87 1.73 2azaA1 LYS 41 HB3 -0.02 -0.03 -0.11 -0.04 1.79 1.59 2azaA1 LYS 41 HG2 0.02 -0.03 0.02 -0.04 1.46 1.44 2azaA1 LYS 41 HG3 0.08 0.01 -0.15 -0.04 1.46 1.36 2azaA1 LYS 41 HD2 0.07 0.01 -0.08 -0.04 1.69 1.64 2azaA1 LYS 41 HD3 0.08 0.08 -0.21 -0.04 1.68 1.59 2azaA1 LYS 41 HE2 0.03 0.01 -0.01 -0.04 2.99 2.99 2azaA1 LYS 41 HE3 0.04 0.13 0.02 -0.04 2.99 3.14 2azaA1 SER 42 H 0.05 0.01 -0.28 -0.55 8.46 7.69 2azaA1 SER 42 HA 0.26 0.12 0.37 -0.75 4.49 4.49 2azaA1 SER 42 HB2 0.11 0.06 0.07 -0.04 3.95 4.15 2azaA1 SER 42 HB3 0.09 0.00 0.05 -0.04 3.93 4.03 2azaA1 ALA 43 H 0.03 0.06 -0.34 -0.55 8.40 7.61 2azaA1 ALA 43 HA 0.13 0.19 0.70 -0.75 4.34 4.61 2azaA1 ALA 43 HB3 0.03 -0.02 0.01 -0.04 1.41 1.39 2azaA1 MET 44 H -0.15 0.46 -0.13 -0.55 8.47 8.10 2azaA1 MET 44 HA -0.26 0.18 0.42 -0.75 4.52 4.10 2azaA1 MET 44 HB2 -0.02 0.17 -0.26 -0.04 2.15 2.00 2azaA1 MET 44 HB3 -0.05 -0.15 -0.13 -0.04 2.03 1.66 2azaA1 MET 44 HG2 0.03 -0.13 0.04 -0.04 2.63 2.53 2azaA1 MET 44 HG3 -0.04 -0.01 0.05 -0.04 2.56 2.52 2azaA1 MET 44 HE3 0.00 0.03 -0.01 -0.04 2.10 2.08 2azaA1 GLY 45 H -1.37 0.23 -0.07 -0.55 8.43 6.66 2azaA1 GLY 45 HA2 -0.25 0.18 0.44 -0.51 4.01 3.87 2azaA1 GLY 45 HA3 -0.43 0.06 0.30 -0.51 4.01 3.43 2azaA1 HIS 46 H 0.04 0.55 0.31 -0.55 8.41 8.77 2azaA1 HIS 46 HA 0.11 0.14 0.79 -0.75 4.63 4.91 2azaA1 HIS 46 HB2 0.07 -0.03 -0.09 -0.04 3.26 3.18 2azaA1 HIS 46 HB3 0.11 0.06 0.02 -0.04 3.20 3.35 2azaA1 HIS 46 HD2 -0.81 -0.09 -0.14 -0.04 6.97 5.88 2azaA1 HIS 46 HE1 -0.29 -0.05 -0.07 -0.04 7.75 7.29 2azaA1 ASN 47 H 0.34 0.15 0.14 -0.55 8.53 8.61 2azaA1 ASN 47 HA 0.29 0.27 0.53 -0.75 4.76 5.09 2azaA1 ASN 47 HB2 0.27 0.05 -0.16 -0.04 2.88 3.00 2azaA1 ASN 47 HB3 0.26 -0.00 -0.42 -0.04 2.79 2.59 2azaA1 ASN 47 HD21 0.17 -0.00 -0.17 -0.04 7.03 6.99 2azaA1 ASN 47 HD22 0.20 0.32 -0.15 -0.04 7.74 8.07 2azaA1 TRP 48 H 0.37 0.23 0.04 -0.55 7.97 8.06 2azaA1 TRP 48 HA 0.21 0.19 0.55 -0.75 4.62 4.82 2azaA1 TRP 48 HB2 0.10 0.07 -0.21 -0.04 3.23 3.15 2azaA1 TRP 48 HB3 0.04 -0.07 -0.05 -0.04 3.23 3.12 2azaA1 TRP 48 HD1 -0.57 0.03 -0.20 -0.04 7.22 6.44 2azaA1 TRP 48 HE1 -1.35 0.01 -0.25 -0.04 10.20 8.57 2azaA1 TRP 48 HE3 -0.01 -0.09 -0.32 -0.04 7.59 7.13 2azaA1 TRP 48 HZ2 -0.12 0.00 -0.26 -0.04 7.44 7.02 2azaA1 TRP 48 HZ3 -0.09 -0.02 -0.36 -0.04 7.13 6.62 2azaA1 TRP 48 HH2 -0.10 0.00 -0.25 -0.04 7.19 6.80 2azaA1 VAL 49 H -0.56 0.44 0.24 -0.55 8.24 7.81 2azaA1 VAL 49 HA -0.31 0.25 1.03 -0.75 4.13 4.35 2azaA1 VAL 49 HB -1.42 -0.04 -0.01 -0.04 2.12 0.61 2azaA1 VAL 49 HG13 -0.32 0.01 -0.17 -0.04 0.97 0.46 2azaA1 VAL 49 HG23 -0.16 0.03 -0.17 -0.04 0.95 0.61 2azaA1 LEU 50 H -0.47 0.60 0.29 -0.55 8.37 8.24 2azaA1 LEU 50 HA -0.47 0.34 0.97 -0.75 4.35 4.44 2azaA1 LEU 50 HB2 -0.89 -0.01 -0.09 -0.04 1.64 0.61 2azaA1 LEU 50 HB3 -0.41 -0.15 0.15 -0.04 1.64 1.18 2azaA1 LEU 50 HG -0.30 -0.01 -0.25 -0.04 1.64 1.04 2azaA1 LEU 50 HD13 -0.12 0.07 -0.15 -0.04 0.93 0.70 2azaA1 LEU 50 HD23 -0.46 -0.01 -0.20 -0.04 0.89 0.18 2azaA1 THR 51 H -0.03 0.75 0.34 -0.55 8.28 8.80 2azaA1 THR 51 HA 0.02 0.26 1.02 -0.75 4.39 4.93 2azaA1 THR 51 HB 0.08 -0.08 0.06 -0.04 4.32 4.33 2azaA1 THR 51 HG23 0.12 0.02 -0.36 -0.04 1.22 0.96 2azaA1 LYS 52 H 0.08 0.21 0.24 -0.55 8.42 8.40 2azaA1 LYS 52 HA 0.04 0.20 0.64 -0.75 4.32 4.45 2azaA1 LYS 52 HB2 0.02 -0.06 0.24 -0.04 1.87 2.03 2azaA1 LYS 52 HB3 -0.03 -0.03 0.15 -0.04 1.79 1.84 2azaA1 LYS 52 HG2 0.16 0.08 0.08 -0.04 1.46 1.74 2azaA1 LYS 52 HG3 0.12 0.07 0.10 -0.04 1.46 1.71 2azaA1 LYS 52 HD2 -0.03 0.02 0.07 -0.04 1.69 1.71 2azaA1 LYS 52 HD3 0.05 0.08 0.05 -0.04 1.68 1.81 2azaA1 LYS 52 HE2 0.01 0.04 0.05 -0.04 2.99 3.05 2azaA1 LYS 52 HE3 -0.01 -0.18 0.07 -0.04 2.99 2.83 2azaA1 GLU 53 H -0.09 0.39 0.26 -0.55 8.60 8.61 2azaA1 GLU 53 HA -0.02 0.09 0.26 -0.75 4.29 3.87 2azaA1 GLU 53 HB2 -0.08 0.10 0.06 -0.04 2.09 2.13 2azaA1 GLU 53 HB3 -0.06 0.03 -0.11 -0.04 1.99 1.81 2azaA1 GLU 53 HG2 -0.04 0.02 -0.04 -0.04 2.34 2.24 2azaA1 GLU 53 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 2azaA1 ALA 54 H -0.06 0.03 -0.46 -0.55 8.40 7.37 2azaA1 ALA 54 HA -0.07 0.10 0.44 -0.75 4.34 4.07 2azaA1 ALA 54 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 2azaA1 ASP 55 H -0.03 0.33 -0.13 -0.55 8.40 8.03 2azaA1 ASP 55 HA -0.08 0.07 0.54 -0.75 4.63 4.41 2azaA1 ASP 55 HB2 0.01 0.06 0.15 -0.04 2.71 2.90 2azaA1 ASP 55 HB3 -0.01 -0.05 0.12 -0.04 2.70 2.72 2azaA1 LYS 56 H -0.13 0.31 -0.56 -0.55 8.42 7.48 2azaA1 LYS 56 HA -0.43 0.05 0.18 -0.75 4.32 3.36 2azaA1 LYS 56 HB2 -0.24 0.03 0.02 -0.04 1.87 1.64 2azaA1 LYS 56 HB3 -0.31 0.04 0.08 -0.04 1.79 1.56 2azaA1 LYS 56 HG2 -0.72 -0.04 -0.31 -0.04 1.46 0.35 2azaA1 LYS 56 HG3 -1.53 -0.03 -0.16 -0.04 1.46 -0.30 2azaA1 LYS 56 HD2 -0.19 0.04 -0.09 -0.04 1.69 1.42 2azaA1 LYS 56 HD3 -0.14 0.01 -0.03 -0.04 1.68 1.48 2azaA1 LYS 56 HE2 0.27 -0.06 -0.14 -0.04 2.99 3.01 2azaA1 LYS 56 HE3 0.20 0.13 -0.06 -0.04 2.99 3.21 2azaA1 GLU 57 H -0.42 0.22 -0.08 -0.55 8.60 7.78 2azaA1 GLU 57 HA -1.02 0.09 0.33 -0.75 4.29 2.94 2azaA1 GLU 57 HB2 -0.57 0.05 0.08 -0.04 2.09 1.61 2azaA1 GLU 57 HB3 -0.36 0.02 0.01 -0.04 1.99 1.61 2azaA1 GLU 57 HG2 -0.51 -0.03 -0.03 -0.04 2.34 1.73 2azaA1 GLU 57 HG3 -1.46 0.00 0.02 -0.04 2.34 0.85 2azaA1 GLY 58 H -0.23 0.17 -0.17 -0.55 8.43 7.65 2azaA1 GLY 58 HA2 -0.15 0.06 0.48 -0.51 4.01 3.89 2azaA1 GLY 58 HA3 -0.12 0.08 0.27 -0.51 4.01 3.72 2azaA1 VAL 59 H -0.12 0.66 -0.10 -0.55 8.24 8.13 2azaA1 VAL 59 HA -0.01 0.00 0.47 -0.75 4.13 3.83 2azaA1 VAL 59 HB 0.15 0.21 0.00 -0.04 2.12 2.44 2azaA1 VAL 59 HG13 0.11 -0.01 -0.22 -0.04 0.97 0.82 2azaA1 VAL 59 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.81 2azaA1 ALA 60 H -0.24 0.40 -0.22 -0.55 8.40 7.79 2azaA1 ALA 60 HA 0.11 0.08 0.39 -0.75 4.34 4.17 2azaA1 ALA 60 HB3 -0.55 0.01 0.05 -0.04 1.41 0.88 2azaA1 THR 61 H -0.22 0.47 -0.18 -0.55 8.28 7.80 2azaA1 THR 61 HA -0.05 0.03 0.43 -0.75 4.39 4.04 2azaA1 THR 61 HB -0.11 0.03 0.14 -0.04 4.32 4.34 2azaA1 THR 61 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.10 2azaA1 ASP 62 H -0.05 0.55 -0.10 -0.55 8.40 8.24 2azaA1 ASP 62 HA -0.01 0.04 0.39 -0.75 4.63 4.29 2azaA1 ASP 62 HB2 -0.02 0.09 0.15 -0.04 2.71 2.89 2azaA1 ASP 62 HB3 -0.01 -0.07 -0.05 -0.04 2.70 2.53 2azaA1 GLY 63 H 0.01 0.49 -0.41 -0.55 8.43 7.97 2azaA1 GLY 63 HA2 0.04 -0.23 0.02 -0.51 4.01 3.33 2azaA1 GLY 63 HA3 0.08 0.37 0.18 -0.51 4.01 4.13 2azaA1 MET 64 H 0.05 0.57 -0.12 -0.55 8.47 8.41 2azaA1 MET 64 HA 0.04 -0.01 0.39 -0.75 4.52 4.19 2azaA1 MET 64 HB2 -0.01 0.04 0.14 -0.04 2.15 2.28 2azaA1 MET 64 HB3 0.01 0.17 0.17 -0.04 2.03 2.34 2azaA1 MET 64 HG2 -0.01 0.00 -0.14 -0.04 2.63 2.45 2azaA1 MET 64 HG3 -0.15 -0.06 0.10 -0.04 2.56 2.41 2azaA1 MET 64 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 2azaA1 ASN 65 H 0.04 0.34 -0.47 -0.55 8.53 7.89 2azaA1 ASN 65 HA 0.04 0.02 0.29 -0.75 4.76 4.35 2azaA1 ASN 65 HB2 0.01 0.12 0.06 -0.04 2.88 3.03 2azaA1 ASN 65 HB3 0.01 -0.06 0.08 -0.04 2.79 2.78 2azaA1 ASN 65 HD21 -0.00 -0.06 -0.05 -0.04 7.03 6.88 2azaA1 ASN 65 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.65 2azaA1 ALA 66 H 0.06 0.47 -0.58 -0.55 8.40 7.81 2azaA1 ALA 66 HA -0.02 0.04 0.60 -0.75 4.34 4.21 2azaA1 ALA 66 HB3 -0.01 -0.01 -0.11 -0.04 1.41 1.24 2azaA1 GLY 67 H 0.05 0.36 -0.20 -0.55 8.43 8.09 2azaA1 GLY 67 HA2 -0.15 0.08 0.34 -0.51 4.01 3.77 2azaA1 GLY 67 HA3 -0.15 0.14 0.59 -0.51 4.01 4.08 2azaA1 LEU 68 H -0.37 0.19 0.15 -0.55 8.37 7.79 2azaA1 LEU 68 HA -0.78 0.06 0.46 -0.75 4.35 3.34 2azaA1 LEU 68 HB2 -0.09 0.07 0.09 -0.04 1.64 1.66 2azaA1 LEU 68 HB3 -0.10 0.01 0.12 -0.04 1.64 1.63 2azaA1 LEU 68 HG -0.02 0.02 -0.18 -0.04 1.64 1.42 2azaA1 LEU 68 HD13 0.20 0.01 -0.03 -0.04 0.93 1.07 2azaA1 LEU 68 HD23 0.10 0.00 -0.08 -0.04 0.89 0.88 2azaA1 ALA 69 H -0.15 0.13 -0.09 -0.55 8.40 7.75 2azaA1 ALA 69 HA -0.05 0.09 0.44 -0.75 4.34 4.07 2azaA1 ALA 69 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 2azaA1 GLN 70 H -0.16 0.25 -0.57 -0.55 8.47 7.44 2azaA1 GLN 70 HA -0.02 0.15 0.66 -0.75 4.36 4.39 2azaA1 GLN 70 HB2 -0.09 0.06 -0.13 -0.04 2.15 1.95 2azaA1 GLN 70 HB3 -0.04 0.13 0.15 -0.04 2.02 2.21 2azaA1 GLN 70 HG2 -0.05 -0.01 -0.07 -0.04 2.40 2.23 2azaA1 GLN 70 HG3 -0.04 -0.02 0.05 -0.04 2.39 2.35 2azaA1 GLN 70 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2azaA1 GLN 70 HE22 -0.02 -0.03 -0.09 -0.04 7.69 7.51 2azaA1 ASP 71 H -0.10 0.40 -0.41 -0.55 8.40 7.75 2azaA1 ASP 71 HA 0.02 0.05 0.28 -0.75 4.63 4.23 2azaA1 ASP 71 HB2 0.12 0.20 -0.01 -0.04 2.71 2.98 2azaA1 ASP 71 HB3 0.17 -0.04 0.15 -0.04 2.70 2.94 2azaA1 TYR 72 H -0.30 0.37 -0.32 -0.55 8.29 7.49 2azaA1 TYR 72 HA -0.02 0.20 0.05 -0.75 4.56 4.04 2azaA1 TYR 72 HB2 0.07 -0.01 -0.61 -0.04 3.06 2.47 2azaA1 TYR 72 HB3 0.01 0.15 -0.22 -0.04 2.98 2.89 2azaA1 TYR 72 HD2 0.04 0.08 -0.17 -0.04 7.15 7.06 2azaA1 TYR 72 HE2 -0.10 0.08 0.01 -0.04 6.85 6.80 2azaA1 VAL 73 H -0.03 0.32 -0.44 -0.55 8.24 7.54 2azaA1 VAL 73 HA -0.04 0.02 0.69 -0.75 4.13 4.05 2azaA1 VAL 73 HB -0.37 0.13 -0.08 -0.04 2.12 1.77 2azaA1 VAL 73 HG13 -0.30 -0.00 -0.23 -0.04 0.97 0.39 2azaA1 VAL 73 HG23 -0.31 0.05 -0.24 -0.04 0.95 0.41 2azaA1 LYS 74 H -0.02 0.11 -0.08 -0.55 8.42 7.87 2azaA1 LYS 74 HA -0.02 0.05 0.34 -0.75 4.32 3.94 2azaA1 LYS 74 HB2 -0.01 0.08 -0.03 -0.04 1.87 1.87 2azaA1 LYS 74 HB3 -0.01 -0.09 0.01 -0.04 1.79 1.65 2azaA1 LYS 74 HG2 -0.01 -0.14 -0.33 -0.04 1.46 0.94 2azaA1 LYS 74 HG3 -0.01 0.21 -0.31 -0.04 1.46 1.30 2azaA1 LYS 74 HD2 -0.01 0.06 -0.08 -0.04 1.69 1.62 2azaA1 LYS 74 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 2azaA1 LYS 74 HE2 -0.01 -0.09 -0.08 -0.04 2.99 2.77 2azaA1 LYS 74 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 2azaA1 ALA 75 H -0.02 0.11 0.21 -0.55 8.40 8.15 2azaA1 ALA 75 HA 0.00 0.02 0.45 -0.75 4.34 4.05 2azaA1 ALA 75 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2azaA1 GLY 76 H 0.03 0.14 0.18 -0.55 8.43 8.23 2azaA1 GLY 76 HA2 0.03 0.05 0.26 -0.51 4.01 3.85 2azaA1 GLY 76 HA3 0.02 0.02 0.34 -0.51 4.01 3.87 2azaA1 ASP 77 H 0.00 0.31 -0.10 -0.55 8.40 8.06 2azaA1 ASP 77 HA -0.00 0.00 0.44 -0.75 4.63 4.32 2azaA1 ASP 77 HB2 -0.02 0.07 -0.00 -0.04 2.71 2.72 2azaA1 ASP 77 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 2azaA1 THR 78 H 0.00 0.13 0.18 -0.55 8.28 8.04 2azaA1 THR 78 HA 0.01 0.26 0.66 -0.75 4.39 4.57 2azaA1 THR 78 HB 0.01 -0.00 0.08 -0.04 4.32 4.37 2azaA1 THR 78 HG23 0.01 0.05 -0.02 -0.04 1.22 1.22 2azaA1 ARG 79 H 0.00 0.02 -0.14 -0.55 8.46 7.79 2azaA1 ARG 79 HA 0.01 0.13 0.50 -0.75 4.34 4.22 2azaA1 ARG 79 HB2 0.00 0.02 -0.04 -0.04 1.90 1.84 2azaA1 ARG 79 HB3 0.01 -0.06 0.12 -0.04 1.80 1.82 2azaA1 ARG 79 HG2 -0.00 0.04 0.00 -0.04 1.67 1.66 2azaA1 ARG 79 HG3 -0.00 -0.07 0.04 -0.04 1.67 1.59 2azaA1 ARG 79 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2azaA1 ARG 79 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 2azaA1 VAL 80 H 0.00 0.19 -0.65 -0.55 8.24 7.22 2azaA1 VAL 80 HA -0.04 0.17 0.69 -0.75 4.13 4.19 2azaA1 VAL 80 HB 0.01 0.19 0.03 -0.04 2.12 2.30 2azaA1 VAL 80 HG13 0.03 -0.00 -0.26 -0.04 0.97 0.69 2azaA1 VAL 80 HG23 -0.03 -0.04 -0.15 -0.04 0.95 0.68 2azaA1 ILE 81 H -0.09 0.62 0.31 -0.55 8.25 8.54 2azaA1 ILE 81 HA -0.06 0.09 0.44 -0.75 4.18 3.90 2azaA1 ILE 81 HB -0.30 -0.04 -0.03 -0.04 1.89 1.49 2azaA1 ILE 81 HG12 -0.13 0.01 -0.11 -0.04 1.49 1.22 2azaA1 ILE 81 HG13 -0.06 0.03 -0.11 -0.04 1.21 1.03 2azaA1 ILE 81 HG23 -0.30 -0.02 -0.19 -0.04 0.93 0.37 2azaA1 ILE 81 HD13 -0.10 -0.00 -0.19 -0.04 0.88 0.55 2azaA1 ALA 82 H -0.15 0.25 0.15 -0.55 8.40 8.10 2azaA1 ALA 82 HA 0.04 0.15 0.45 -0.75 4.34 4.22 2azaA1 ALA 82 HB3 -0.02 0.01 -0.17 -0.04 1.41 1.20 2azaA1 HIS 83 H -0.02 0.36 0.19 -0.55 8.41 8.40 2azaA1 HIS 83 HA 0.18 0.30 0.85 -0.75 4.63 5.21 2azaA1 HIS 83 HB2 0.04 0.05 0.09 -0.04 3.26 3.40 2azaA1 HIS 83 HB3 -0.03 -0.07 -0.22 -0.04 3.20 2.84 2azaA1 HIS 83 HD2 0.02 -0.03 -0.16 -0.04 6.97 6.74 2azaA1 HIS 83 HE1 0.04 -0.03 -0.16 -0.04 7.75 7.56 2azaA1 THR 84 H 0.34 0.31 0.24 -0.55 8.28 8.62 2azaA1 THR 84 HA 0.04 0.13 0.63 -0.75 4.39 4.44 2azaA1 THR 84 HB 0.11 -0.08 0.03 -0.04 4.32 4.33 2azaA1 THR 84 HG23 0.17 0.01 -0.12 -0.04 1.22 1.24 2azaA1 LYS 85 H 0.10 0.04 0.09 -0.55 8.42 8.10 2azaA1 LYS 85 HA 0.17 0.15 0.50 -0.75 4.32 4.39 2azaA1 LYS 85 HB2 0.09 -0.04 -0.13 -0.04 1.87 1.74 2azaA1 LYS 85 HB3 0.09 0.09 -0.04 -0.04 1.79 1.89 2azaA1 LYS 85 HG2 0.08 0.05 -0.01 -0.04 1.46 1.54 2azaA1 LYS 85 HG3 0.05 -0.05 0.05 -0.04 1.46 1.48 2azaA1 LYS 85 HD2 0.04 0.00 0.02 -0.04 1.69 1.71 2azaA1 LYS 85 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 2azaA1 LYS 85 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 2azaA1 LYS 85 HE3 0.04 0.02 0.00 -0.04 2.99 3.01 2azaA1 VAL 86 H 0.14 0.13 0.10 -0.55 8.24 8.05 2azaA1 VAL 86 HA 0.22 0.17 0.29 -0.75 4.13 4.06 2azaA1 VAL 86 HB 0.18 -0.01 0.07 -0.04 2.12 2.33 2azaA1 VAL 86 HG13 0.28 -0.03 -0.23 -0.04 0.97 0.95 2azaA1 VAL 86 HG23 0.34 -0.01 -0.26 -0.04 0.95 0.98 2azaA1 ILE 87 H 0.17 0.77 0.31 -0.55 8.25 8.95 2azaA1 ILE 87 HA 0.07 0.09 0.74 -0.75 4.18 4.32 2azaA1 ILE 87 HB 0.09 0.00 -0.08 -0.04 1.89 1.86 2azaA1 ILE 87 HG12 0.19 0.16 -0.05 -0.04 1.49 1.75 2azaA1 ILE 87 HG13 0.25 -0.06 -0.18 -0.04 1.21 1.19 2azaA1 ILE 87 HG23 0.09 0.01 -0.38 -0.04 0.93 0.61 2azaA1 ILE 87 HD13 0.16 -0.00 -0.43 -0.04 0.88 0.57 2azaA1 GLY 88 H -0.02 0.12 0.11 -0.55 8.43 8.10 2azaA1 GLY 88 HA2 -0.21 0.17 0.54 -0.51 4.01 3.99 2azaA1 GLY 88 HA3 -0.13 -0.09 0.31 -0.51 4.01 3.60 2azaA1 GLY 89 H -0.41 0.54 0.04 -0.55 8.43 8.06 2azaA1 GLY 89 HA2 -0.67 -0.09 0.18 -0.51 4.01 2.92 2azaA1 GLY 89 HA3 -0.29 -0.05 -0.08 -0.51 4.01 3.09 2azaA1 GLY 90 H -0.03 0.38 0.25 -0.55 8.43 8.49 2azaA1 GLY 90 HA2 0.00 -0.00 0.41 -0.51 4.01 3.91 2azaA1 GLY 90 HA3 -0.03 0.02 0.37 -0.51 4.01 3.87 2azaA1 GLU 91 H -0.02 0.33 -0.20 -0.55 8.60 8.16 2azaA1 GLU 91 HA 0.02 0.20 0.99 -0.75 4.29 4.74 2azaA1 GLU 91 HB2 0.03 0.08 0.02 -0.04 2.09 2.18 2azaA1 GLU 91 HB3 0.03 -0.02 0.15 -0.04 1.99 2.11 2azaA1 GLU 91 HG2 0.00 0.02 -0.01 -0.04 2.34 2.30 2azaA1 GLU 91 HG3 -0.03 0.14 -0.21 -0.04 2.34 2.20 2azaA1 SER 92 H 0.04 0.26 0.26 -0.55 8.46 8.47 2azaA1 SER 92 HA 0.08 0.21 0.78 -0.75 4.49 4.81 2azaA1 SER 92 HB2 0.04 0.15 0.16 -0.04 3.95 4.26 2azaA1 SER 92 HB3 0.04 -0.03 -0.05 -0.04 3.93 3.85 2azaA1 ASP 93 H 0.06 0.73 0.40 -0.55 8.40 9.04 2azaA1 ASP 93 HA 0.03 0.10 0.72 -0.75 4.63 4.73 2azaA1 ASP 93 HB2 0.07 0.06 -0.25 -0.04 2.71 2.55 2azaA1 ASP 93 HB3 0.08 -0.03 -0.03 -0.04 2.70 2.67 2azaA1 SER 94 H -0.01 0.26 0.27 -0.55 8.46 8.44 2azaA1 SER 94 HA -0.16 0.39 1.19 -0.75 4.49 5.16 2azaA1 SER 94 HB2 -0.04 -0.03 0.01 -0.04 3.95 3.85 2azaA1 SER 94 HB3 -0.22 0.02 -0.18 -0.04 3.93 3.51 2azaA1 VAL 95 H -0.21 0.62 0.36 -0.55 8.24 8.45 2azaA1 VAL 95 HA -0.04 0.15 0.87 -0.75 4.13 4.36 2azaA1 VAL 95 HB 0.01 0.00 -0.28 -0.04 2.12 1.81 2azaA1 VAL 95 HG13 0.12 -0.02 -0.20 -0.04 0.97 0.83 2azaA1 VAL 95 HG23 0.08 0.01 -0.03 -0.04 0.95 0.96 2azaA1 THR 96 H -0.02 0.26 0.22 -0.55 8.28 8.19 2azaA1 THR 96 HA -0.20 0.34 1.14 -0.75 4.39 4.91 2azaA1 THR 96 HB -0.06 -0.02 0.10 -0.04 4.32 4.29 2azaA1 THR 96 HG23 -0.11 -0.01 -0.16 -0.04 1.22 0.90 2azaA1 PHE 97 H -0.50 0.74 0.39 -0.55 8.34 8.42 2azaA1 PHE 97 HA 0.02 0.16 0.79 -0.75 4.62 4.83 2azaA1 PHE 97 HB2 0.04 0.08 0.08 -0.04 3.15 3.31 2azaA1 PHE 97 HB3 0.06 0.05 -0.08 -0.04 3.06 3.04 2azaA1 PHE 97 HD2 0.07 0.07 -0.39 -0.04 7.28 6.99 2azaA1 PHE 97 HE2 0.11 -0.01 -0.26 -0.04 7.38 7.17 2azaA1 PHE 97 HZ 0.14 -0.02 -0.24 -0.04 7.32 7.16 2azaA1 ASP 98 H 0.18 0.22 0.17 -0.55 8.40 8.42 2azaA1 ASP 98 HA 0.01 0.20 0.78 -0.75 4.63 4.87 2azaA1 ASP 98 HB2 0.05 0.03 0.15 -0.04 2.71 2.90 2azaA1 ASP 98 HB3 0.08 0.02 0.17 -0.04 2.70 2.93 2azaA1 VAL 99 H 0.01 0.62 0.20 -0.55 8.24 8.52 2azaA1 VAL 99 HA 0.13 0.01 0.36 -0.75 4.13 3.87 2azaA1 VAL 99 HB 0.01 0.14 -0.07 -0.04 2.12 2.17 2azaA1 VAL 99 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 2azaA1 VAL 99 HG23 -0.05 -0.01 -0.43 -0.04 0.95 0.42 2azaA1 SER 100 H 0.04 0.10 -0.20 -0.55 8.46 7.86 2azaA1 SER 100 HA 0.04 0.19 0.49 -0.75 4.49 4.46 2azaA1 SER 100 HB2 0.03 0.03 0.11 -0.04 3.95 4.08 2azaA1 SER 100 HB3 0.03 0.01 0.10 -0.04 3.93 4.02 2azaA1 LYS 101 H 0.08 0.16 -0.79 -0.55 8.42 7.32 2azaA1 LYS 101 HA 0.04 0.06 0.44 -0.75 4.32 4.10 2azaA1 LYS 101 HB2 0.09 0.19 0.10 -0.04 1.87 2.21 2azaA1 LYS 101 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.70 2azaA1 LYS 101 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 2azaA1 LYS 101 HG3 0.07 -0.10 -0.02 -0.04 1.46 1.37 2azaA1 LYS 101 HD2 0.11 -0.10 0.11 -0.04 1.69 1.77 2azaA1 LYS 101 HD3 0.02 0.01 0.07 -0.04 1.68 1.74 2azaA1 LYS 101 HE2 0.03 0.07 0.07 -0.04 2.99 3.11 2azaA1 LYS 101 HE3 0.04 -0.04 0.03 -0.04 2.99 2.98 2azaA1 LEU 102 H 0.03 0.25 -0.18 -0.55 8.37 7.92 2azaA1 LEU 102 HA -0.06 0.04 0.53 -0.75 4.35 4.11 2azaA1 LEU 102 HB2 0.02 0.08 -0.07 -0.04 1.64 1.64 2azaA1 LEU 102 HB3 -0.06 -0.03 -0.05 -0.04 1.64 1.45 2azaA1 LEU 102 HG 0.07 -0.00 -0.01 -0.04 1.64 1.65 2azaA1 LEU 102 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.75 2azaA1 LEU 102 HD23 -0.56 -0.01 -0.23 -0.04 0.89 0.05 2azaA1 THR 103 H 0.30 0.13 0.11 -0.55 8.28 8.27 2azaA1 THR 103 HA 0.08 0.18 0.69 -0.75 4.39 4.59 2azaA1 THR 103 HB 0.15 -0.08 0.14 -0.04 4.32 4.48 2azaA1 THR 103 HG23 0.05 0.02 -0.09 -0.04 1.22 1.16 2azaA1 PRO 104 HA 0.07 -0.03 0.46 -0.51 4.44 4.42 2azaA1 PRO 104 HB2 0.03 0.03 0.02 -0.04 2.28 2.31 2azaA1 PRO 104 HB3 0.04 -0.00 0.07 -0.04 2.02 2.08 2azaA1 PRO 104 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 2azaA1 PRO 104 HG3 0.04 0.08 0.04 -0.04 2.03 2.14 2azaA1 PRO 104 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 2azaA1 PRO 104 HD3 0.06 0.33 0.22 -0.04 3.65 4.22 2azaA1 GLY 105 H 0.05 0.19 0.24 -0.55 8.43 8.36 2azaA1 GLY 105 HA2 0.02 0.01 0.37 -0.51 4.01 3.91 2azaA1 GLY 105 HA3 0.02 0.06 0.42 -0.51 4.01 4.00 2azaA1 GLU 106 H 0.06 0.35 -0.20 -0.55 8.60 8.26 2azaA1 GLU 106 HA -0.10 0.13 0.96 -0.75 4.29 4.52 2azaA1 GLU 106 HB2 -0.07 0.06 0.03 -0.04 2.09 2.07 2azaA1 GLU 106 HB3 -0.34 -0.02 0.05 -0.04 1.99 1.64 2azaA1 GLU 106 HG2 -0.34 -0.02 0.21 -0.04 2.34 2.15 2azaA1 GLU 106 HG3 -0.15 -0.00 0.12 -0.04 2.34 2.26 2azaA1 ALA 107 H -0.18 0.13 0.22 -0.55 8.40 8.03 2azaA1 ALA 107 HA -0.00 0.22 0.80 -0.75 4.34 4.60 2azaA1 ALA 107 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.42 2azaA1 TYR 108 H 0.14 0.60 0.46 -0.55 8.29 8.93 2azaA1 TYR 108 HA -0.00 -0.02 0.95 -0.75 4.56 4.74 2azaA1 TYR 108 HB2 0.04 0.09 0.09 -0.04 3.06 3.24 2azaA1 TYR 108 HB3 -0.01 0.05 -0.01 -0.04 2.98 2.97 2azaA1 TYR 108 HD2 0.00 0.10 -0.17 -0.04 7.15 7.04 2azaA1 TYR 108 HE2 0.01 0.03 -0.04 -0.04 6.85 6.81 2azaA1 ALA 109 H 0.13 0.58 0.27 -0.55 8.40 8.83 2azaA1 ALA 109 HA -0.02 0.36 1.07 -0.75 4.34 5.00 2azaA1 ALA 109 HB3 0.10 -0.02 -0.02 -0.04 1.41 1.43 2azaA1 TYR 110 H -0.29 0.64 0.36 -0.55 8.29 8.45 2azaA1 TYR 110 HA -0.62 0.47 1.00 -0.75 4.56 4.65 2azaA1 TYR 110 HB2 -1.56 -0.04 -0.09 -0.04 3.06 1.32 2azaA1 TYR 110 HB3 -0.53 -0.05 -0.17 -0.04 2.98 2.19 2azaA1 TYR 110 HD2 -0.02 -0.00 -0.45 -0.04 7.15 6.63 2azaA1 TYR 110 HE2 -0.03 0.09 -0.34 -0.04 6.85 6.54 2azaA1 PHE 111 H -0.55 0.45 0.32 -0.55 8.34 8.00 2azaA1 PHE 111 HA 0.34 0.24 0.74 -0.75 4.62 5.19 2azaA1 PHE 111 HB2 0.21 0.10 0.09 -0.04 3.15 3.51 2azaA1 PHE 111 HB3 0.10 0.02 -0.03 -0.04 3.06 3.11 2azaA1 PHE 111 HD2 0.05 0.04 -0.50 -0.04 7.28 6.82 2azaA1 PHE 111 HE2 -0.06 -0.03 -0.25 -0.04 7.38 7.00 2azaA1 PHE 111 HZ -0.09 -0.04 -0.20 -0.04 7.32 6.95 2azaA1 CYS 112 H 0.38 0.55 0.18 -0.55 8.50 9.07 2azaA1 CYS 112 HA 0.26 0.04 0.56 -0.75 4.58 4.68 2azaA1 CYS 112 HB2 0.06 0.14 0.02 -0.04 2.97 3.15 2azaA1 CYS 112 HB3 0.12 0.06 0.09 -0.04 2.97 3.20 2azaA1 SER 113 H 0.21 0.14 0.01 -0.55 8.46 8.27 2azaA1 SER 113 HA 0.35 0.09 0.68 -0.75 4.49 4.87 2azaA1 SER 113 HB2 0.20 0.02 0.16 -0.04 3.95 4.29 2azaA1 SER 113 HB3 0.24 -0.07 -0.08 -0.04 3.93 3.98 2azaA1 PHE 114 H 0.25 -0.07 -0.24 -0.55 8.34 7.72 2azaA1 PHE 114 HA -0.50 0.08 0.31 -0.75 4.62 3.76 2azaA1 PHE 114 HB2 -0.09 -0.11 -0.12 -0.04 3.15 2.78 2azaA1 PHE 114 HB3 -0.75 -0.03 -0.04 -0.04 3.06 2.20 2azaA1 PHE 114 HD2 -0.57 -0.04 -0.18 -0.04 7.28 6.44 2azaA1 PHE 114 HE2 0.04 0.03 -0.06 -0.04 7.38 7.35 2azaA1 PHE 114 HZ 0.00 0.25 -0.20 -0.04 7.32 7.33 2azaA1 PRO 115 HA -0.20 -0.00 0.41 -0.51 4.44 4.13 2azaA1 PRO 115 HB2 -0.46 0.04 0.09 -0.04 2.28 1.91 2azaA1 PRO 115 HB3 -0.26 0.02 0.06 -0.04 2.02 1.80 2azaA1 PRO 115 HG2 -0.82 0.02 0.09 -0.04 2.03 1.29 2azaA1 PRO 115 HG3 -0.68 0.07 0.14 -0.04 2.03 1.52 2azaA1 PRO 115 HD2 -2.77 0.10 0.15 -0.04 3.68 1.12 2azaA1 PRO 115 HD3 -2.43 0.15 0.17 -0.04 3.65 1.51 2azaA1 GLY 116 H 0.06 0.11 0.16 -0.55 8.43 8.22 2azaA1 GLY 116 HA2 -0.06 -0.02 0.37 -0.51 4.01 3.78 2azaA1 GLY 116 HA3 0.04 0.15 0.45 -0.51 4.01 4.14 2azaA1 HIS 117 H 0.19 0.57 -0.35 -0.55 8.41 8.28 2azaA1 HIS 117 HA -0.05 0.14 0.68 -0.75 4.63 4.63 2azaA1 HIS 117 HB2 0.20 0.09 -0.09 -0.04 3.26 3.42 2azaA1 HIS 117 HB3 0.06 -0.09 0.04 -0.04 3.20 3.16 2azaA1 HIS 117 HD2 0.13 -0.02 -0.31 -0.04 6.97 6.73 2azaA1 HIS 117 HE1 -0.42 0.01 -0.21 -0.04 7.75 7.08 2azaA1 TRP 118 H 0.23 0.10 -0.06 -0.55 7.97 7.69 2azaA1 TRP 118 HA 0.14 0.15 0.38 -0.75 4.62 4.54 2azaA1 TRP 118 HB2 -0.19 -0.03 -0.02 -0.04 3.23 2.95 2azaA1 TRP 118 HB3 0.08 0.12 0.07 -0.04 3.23 3.46 2azaA1 TRP 118 HD1 -0.00 0.04 -0.02 -0.04 7.22 7.19 2azaA1 TRP 118 HE1 -0.04 -0.00 -0.04 -0.04 10.20 10.07 2azaA1 TRP 118 HE3 -0.14 0.03 -0.36 -0.04 7.59 7.08 2azaA1 TRP 118 HZ2 -0.05 0.01 -0.04 -0.04 7.44 7.32 2azaA1 TRP 118 HZ3 -0.09 0.02 -0.09 -0.04 7.13 6.93 2azaA1 TRP 118 HH2 -0.06 0.01 -0.04 -0.04 7.19 7.06 2azaA1 ALA 119 H -0.83 0.15 -0.48 -0.55 8.40 6.68 2azaA1 ALA 119 HA -0.53 0.07 0.39 -0.75 4.34 3.52 2azaA1 ALA 119 HB3 -0.76 0.02 -0.01 -0.04 1.41 0.61 2azaA1 MET 120 H -0.18 0.24 -0.11 -0.55 8.47 7.87 2azaA1 MET 120 HA -0.08 0.09 0.77 -0.75 4.52 4.54 2azaA1 MET 120 HB2 -0.16 -0.02 0.17 -0.04 2.15 2.11 2azaA1 MET 120 HB3 -0.13 0.26 0.18 -0.04 2.03 2.30 2azaA1 MET 120 HG2 -0.10 0.01 0.10 -0.04 2.63 2.60 2azaA1 MET 120 HG3 -0.15 -0.07 -0.14 -0.04 2.56 2.16 2azaA1 MET 120 HE3 -0.08 0.04 0.07 -0.04 2.10 2.09 2azaA1 MET 121 H -0.02 0.33 0.05 -0.55 8.47 8.28 2azaA1 MET 121 HA -0.03 0.09 0.82 -0.75 4.52 4.65 2azaA1 MET 121 HB2 -0.03 -0.01 0.14 -0.04 2.15 2.21 2azaA1 MET 121 HB3 -0.68 -0.07 -0.03 -0.04 2.03 1.21 2azaA1 MET 121 HG2 -0.32 0.07 -0.44 -0.04 2.63 1.90 2azaA1 MET 121 HG3 -0.20 0.09 -0.08 -0.04 2.56 2.32 2azaA1 MET 121 HE3 -1.13 -0.01 -0.18 -0.04 2.10 0.73 2azaA1 LYS 122 H 0.18 0.35 0.17 -0.55 8.42 8.57 2azaA1 LYS 122 HA 0.23 0.25 0.90 -0.75 4.32 4.95 2azaA1 LYS 122 HB2 0.17 0.11 -0.35 -0.04 1.87 1.76 2azaA1 LYS 122 HB3 0.06 0.00 -0.07 -0.04 1.79 1.75 2azaA1 LYS 122 HG2 0.12 0.18 0.16 -0.04 1.46 1.88 2azaA1 LYS 122 HG3 0.10 -0.05 -0.02 -0.04 1.46 1.45 2azaA1 LYS 122 HD2 0.01 -0.07 -0.04 -0.04 1.69 1.56 2azaA1 LYS 122 HD3 -0.02 0.00 -0.14 -0.04 1.68 1.48 2azaA1 LYS 122 HE2 -0.15 0.53 0.28 -0.04 2.99 3.61 2azaA1 LYS 122 HE3 -0.00 -0.17 0.07 -0.04 2.99 2.84 2azaA1 GLY 123 H -0.53 0.60 0.47 -0.55 8.43 8.43 2azaA1 GLY 123 HA2 -0.20 0.15 0.72 -0.51 4.01 4.16 2azaA1 GLY 123 HA3 -0.76 -0.00 0.31 -0.51 4.01 3.05 2azaA1 THR 124 H -0.08 0.60 0.49 -0.55 8.28 8.73 2azaA1 THR 124 HA -0.05 0.41 1.23 -0.75 4.39 5.23 2azaA1 THR 124 HB 0.05 -0.07 0.08 -0.04 4.32 4.33 2azaA1 THR 124 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 2azaA1 LEU 125 H 0.17 0.68 0.39 -0.55 8.37 9.07 2azaA1 LEU 125 HA 0.21 0.34 0.92 -0.75 4.35 5.07 2azaA1 LEU 125 HB2 0.49 -0.01 -0.27 -0.04 1.64 1.81 2azaA1 LEU 125 HB3 0.27 -0.03 -0.08 -0.04 1.64 1.75 2azaA1 LEU 125 HG 0.10 0.07 -0.16 -0.04 1.64 1.62 2azaA1 LEU 125 HD13 0.33 -0.01 -0.25 -0.04 0.93 0.97 2azaA1 LEU 125 HD23 0.07 -0.01 -0.36 -0.04 0.89 0.56 2azaA1 LYS 126 H 0.09 0.55 0.34 -0.55 8.42 8.85 2azaA1 LYS 126 HA 0.20 0.29 0.78 -0.75 4.32 4.84 2azaA1 LYS 126 HB2 0.06 0.08 -0.04 -0.04 1.87 1.93 2azaA1 LYS 126 HB3 0.08 0.06 -0.03 -0.04 1.79 1.86 2azaA1 LYS 126 HG2 0.08 -0.06 -0.18 -0.04 1.46 1.26 2azaA1 LYS 126 HG3 0.05 -0.04 -0.11 -0.04 1.46 1.32 2azaA1 LYS 126 HD2 0.03 0.03 -0.13 -0.04 1.69 1.59 2azaA1 LYS 126 HD3 0.04 -0.01 -0.13 -0.04 1.68 1.54 2azaA1 LYS 126 HE2 0.03 -0.00 -0.08 -0.04 2.99 2.89 2azaA1 LYS 126 HE3 0.03 -0.04 -0.13 -0.04 2.99 2.82 2azaA1 LEU 127 H 0.10 0.20 0.17 -0.55 8.37 8.30 2azaA1 LEU 127 HA -0.01 0.30 0.66 -0.75 4.35 4.55 2azaA1 LEU 127 HB2 0.06 0.02 -0.01 -0.04 1.64 1.68 2azaA1 LEU 127 HB3 0.07 -0.16 0.16 -0.04 1.64 1.67 2azaA1 LEU 127 HG 0.02 -0.03 -0.10 -0.04 1.64 1.50 2azaA1 LEU 127 HD13 0.00 0.05 -0.14 -0.04 0.93 0.80 2azaA1 LEU 127 HD23 0.05 -0.02 -0.19 -0.04 0.89 0.69 2azaA1 SER 128 H -0.00 0.70 0.28 -0.55 8.46 8.89 2azaA1 SER 128 HA 0.02 0.06 0.50 -0.75 4.49 4.31 2azaA1 SER 128 HB2 0.02 0.11 -0.05 -0.04 3.95 3.99 2azaA1 SER 128 HB3 0.02 0.01 -0.12 -0.04 3.93 3.79 2azaA1 ASN 129 H 0.01 0.17 0.05 -0.55 8.53 8.22 2azaA1 ASN 129 HA 0.01 0.18 0.78 -0.75 4.76 4.98 2azaA1 ASN 129 HB2 0.01 0.03 0.10 -0.04 2.88 2.98 2azaA1 ASN 129 HB3 0.01 -0.04 -0.10 -0.04 2.79 2.62 2azaA1 ASN 129 HD21 0.01 0.03 0.03 -0.04 7.03 7.07 2azaA1 ASN 129 HD22 0.01 0.01 0.07 -0.04 7.74 7.79