============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 3 0.840 -3.945 43.947 20.489 -99.200 -91.000 TRP 6 1.040 1.703 50.503 21.240 -99.200 -91.000 TRP6 6 1.020 1.452 50.888 18.939 -99.200 -91.000 TYR 21 0.840 2.464 57.622 27.426 -99.200 -91.000 PHE 23 1.000 5.660 59.435 16.889 -99.200 -91.000 TYR 24 0.840 6.556 62.230 27.072 -99.200 -91.000 PHE 45 1.000 17.977 54.991 30.807 -99.200 -91.000 HIS 47 0.900 8.986 48.817 27.661 -99.200 -91.000 TYR 51 0.840 10.613 45.598 25.367 -99.200 -91.000 TYR 64 0.840 3.010 40.037 26.818 -99.200 -91.000 TYR 66 0.840 -2.357 41.849 29.049 -99.200 -91.000 TRP 68 1.040 -7.902 45.767 32.199 -99.200 -91.000 TRP6 68 1.020 -6.404 47.261 33.261 -99.200 -91.000 TYR 103 0.840 1.982 62.956 28.230 -99.200 -91.000 TYR 107 0.840 9.891 67.455 27.926 -99.200 -91.000 TYR 110 0.840 12.990 65.898 23.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aozA1 ASN 1 HA -0.07 0.19 -0.16 -0.75 4.76 3.97 2aozA1 ASN 1 HB2 -0.09 0.12 -0.04 -0.04 2.88 2.83 2aozA1 ASN 1 HB3 -0.09 -0.03 -0.77 -0.04 2.79 1.86 2aozA1 ASN 1 HD21 -0.08 -0.00 -0.03 -0.04 7.03 6.88 2aozA1 ASN 1 HD22 -0.08 0.14 -0.11 -0.04 7.74 7.65 2aozA1 LEU 2 H -0.15 0.54 0.22 -0.55 8.37 8.43 2aozA1 LEU 2 HA -0.28 0.08 0.45 -0.75 4.35 3.85 2aozA1 LEU 2 HB2 -0.32 0.08 0.22 -0.04 1.64 1.59 2aozA1 LEU 2 HB3 -0.43 -0.04 0.13 -0.04 1.64 1.26 2aozA1 LEU 2 HG -2.05 -0.07 -0.11 -0.04 1.64 -0.64 2aozA1 LEU 2 HD13 -0.51 0.00 0.03 -0.04 0.93 0.41 2aozA1 LEU 2 HD23 -0.63 0.01 -0.00 -0.04 0.89 0.22 2aozA1 TYR 3 H -0.07 0.16 -0.12 -0.55 8.29 7.71 2aozA1 TYR 3 HA -0.06 0.03 0.42 -0.75 4.56 4.20 2aozA1 TYR 3 HB2 -0.08 0.02 0.08 -0.04 3.06 3.04 2aozA1 TYR 3 HB3 -0.09 0.01 0.03 -0.04 2.98 2.89 2aozA1 TYR 3 HD2 0.01 0.00 -0.10 -0.04 7.15 7.02 2aozA1 TYR 3 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 2aozA1 GLN 4 H 0.01 0.21 -0.28 -0.55 8.47 7.86 2aozA1 GLN 4 HA 0.05 0.01 0.47 -0.75 4.36 4.14 2aozA1 GLN 4 HB2 -0.31 0.30 0.11 -0.04 2.15 2.21 2aozA1 GLN 4 HB3 -0.05 -0.03 -0.07 -0.04 2.02 1.83 2aozA1 GLN 4 HG2 0.14 -0.01 -0.00 -0.04 2.40 2.49 2aozA1 GLN 4 HG3 0.16 -0.08 -0.00 -0.04 2.39 2.43 2aozA1 GLN 4 HE21 -0.13 -0.09 0.08 -0.04 6.97 6.80 2aozA1 GLN 4 HE22 0.00 -0.04 0.04 -0.04 7.69 7.64 2aozA1 LEU 5 H -0.01 0.60 -0.07 -0.55 8.37 8.35 2aozA1 LEU 5 HA 0.05 0.01 0.43 -0.75 4.35 4.08 2aozA1 LEU 5 HB2 0.15 0.04 0.09 -0.04 1.64 1.88 2aozA1 LEU 5 HB3 -0.03 0.09 0.19 -0.04 1.64 1.85 2aozA1 LEU 5 HG 0.23 -0.05 -0.27 -0.04 1.64 1.51 2aozA1 LEU 5 HD13 -0.11 -0.01 0.02 -0.04 0.93 0.79 2aozA1 LEU 5 HD23 0.17 0.00 -0.04 -0.04 0.89 0.98 2aozA1 TRP 6 H 0.06 0.74 -0.10 -0.55 7.97 8.12 2aozA1 TRP 6 HA -0.08 -0.02 0.34 -0.75 4.62 4.11 2aozA1 TRP 6 HB2 -0.11 0.13 0.17 -0.04 3.23 3.38 2aozA1 TRP 6 HB3 -0.09 -0.11 0.03 -0.04 3.23 3.02 2aozA1 TRP 6 HD1 -0.04 -0.02 -0.18 -0.04 7.22 6.95 2aozA1 TRP 6 HE1 0.00 0.06 -0.10 -0.04 10.20 10.12 2aozA1 TRP 6 HE3 0.01 0.01 -0.02 -0.04 7.59 7.55 2aozA1 TRP 6 HZ2 -0.01 0.06 -0.04 -0.04 7.44 7.41 2aozA1 TRP 6 HZ3 0.04 0.01 -0.02 -0.04 7.13 7.12 2aozA1 TRP 6 HH2 0.02 0.03 -0.01 -0.04 7.19 7.19 2aozA1 LYS 7 H -0.09 0.60 -0.14 -0.55 8.42 8.25 2aozA1 LYS 7 HA -0.15 -0.02 0.49 -0.75 4.32 3.89 2aozA1 LYS 7 HB2 -0.49 0.09 0.14 -0.04 1.87 1.57 2aozA1 LYS 7 HB3 -0.07 0.08 0.10 -0.04 1.79 1.85 2aozA1 LYS 7 HG2 -0.14 -0.00 -0.09 -0.04 1.46 1.19 2aozA1 LYS 7 HG3 -0.18 -0.04 0.06 -0.04 1.46 1.25 2aozA1 LYS 7 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 2aozA1 LYS 7 HD3 -0.15 -0.02 -0.01 -0.04 1.68 1.45 2aozA1 LYS 7 HE2 -0.24 0.00 -0.08 -0.04 2.99 2.64 2aozA1 LYS 7 HE3 0.12 0.04 -0.04 -0.04 2.99 3.06 2aozA1 MET 8 H -0.07 0.62 -0.15 -0.55 8.47 8.32 2aozA1 MET 8 HA -0.22 0.00 0.40 -0.75 4.52 3.95 2aozA1 MET 8 HB2 -0.10 0.19 0.17 -0.04 2.15 2.37 2aozA1 MET 8 HB3 -0.12 -0.04 -0.05 -0.04 2.03 1.77 2aozA1 MET 8 HG2 -0.34 -0.06 -0.04 -0.04 2.63 2.14 2aozA1 MET 8 HG3 -0.39 0.11 -0.03 -0.04 2.56 2.21 2aozA1 MET 8 HE3 -0.57 -0.00 -0.12 -0.04 2.10 1.37 2aozA1 ILE 9 H -0.06 0.52 -0.13 -0.55 8.25 8.03 2aozA1 ILE 9 HA -0.12 0.02 0.43 -0.75 4.18 3.76 2aozA1 ILE 9 HB -0.03 0.07 0.17 -0.04 1.89 2.05 2aozA1 ILE 9 HG12 -0.21 -0.03 -0.03 -0.04 1.49 1.17 2aozA1 ILE 9 HG13 -0.08 0.15 0.07 -0.04 1.21 1.31 2aozA1 ILE 9 HG23 -0.10 0.01 -0.13 -0.04 0.93 0.66 2aozA1 ILE 9 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.67 2aozA1 LEU 10 H -0.10 0.49 -0.09 -0.55 8.37 8.13 2aozA1 LEU 10 HA -0.08 0.15 0.48 -0.75 4.35 4.15 2aozA1 LEU 10 HB2 -0.10 -0.08 0.11 -0.04 1.64 1.53 2aozA1 LEU 10 HB3 -0.14 0.11 0.17 -0.04 1.64 1.74 2aozA1 LEU 10 HG -0.12 0.04 -0.29 -0.04 1.64 1.23 2aozA1 LEU 10 HD13 -0.07 -0.04 -0.26 -0.04 0.93 0.52 2aozA1 LEU 10 HD23 -0.08 -0.02 -0.05 -0.04 0.89 0.70 2aozA1 GLN 11 H -0.31 0.58 -0.13 -0.55 8.47 8.07 2aozA1 GLN 11 HA -0.43 -0.01 0.40 -0.75 4.36 3.57 2aozA1 GLN 11 HB2 -0.83 0.07 0.20 -0.04 2.15 1.54 2aozA1 GLN 11 HB3 -2.75 -0.04 -0.04 -0.04 2.02 -0.86 2aozA1 GLN 11 HG2 -1.30 -0.05 0.02 -0.04 2.40 1.02 2aozA1 GLN 11 HG3 -0.57 0.04 0.06 -0.04 2.39 1.87 2aozA1 GLN 11 HE21 -0.10 -0.06 -0.09 -0.04 6.97 6.68 2aozA1 GLN 11 HE22 -0.44 -0.02 -0.03 -0.04 7.69 7.16 2aozA1 GLU 12 H -0.18 0.51 -0.15 -0.55 8.60 8.23 2aozA1 GLU 12 HA 0.17 0.11 0.49 -0.75 4.29 4.30 2aozA1 GLU 12 HB2 -0.04 0.01 0.08 -0.04 2.09 2.10 2aozA1 GLU 12 HB3 0.04 0.02 -0.06 -0.04 1.99 1.95 2aozA1 GLU 12 HG2 0.07 -0.02 -0.07 -0.04 2.34 2.27 2aozA1 GLU 12 HG3 0.06 -0.12 -0.19 -0.04 2.34 2.04 2aozA1 THR 13 H -0.05 0.50 0.02 -0.55 8.28 8.21 2aozA1 THR 13 HA 0.02 0.20 0.89 -0.75 4.39 4.74 2aozA1 THR 13 HB 0.06 -0.04 0.04 -0.04 4.32 4.34 2aozA1 THR 13 HG23 -0.07 -0.01 -0.00 -0.04 1.22 1.10 2aozA1 GLY 14 H -0.04 0.43 -0.06 -0.55 8.43 8.21 2aozA1 GLY 14 HA2 -0.03 0.08 0.34 -0.51 4.01 3.89 2aozA1 GLY 14 HA3 -0.02 0.06 0.54 -0.51 4.01 4.08 2aozA1 LYS 15 H -0.02 0.12 -0.30 -0.55 8.42 7.68 2aozA1 LYS 15 HA -0.07 0.25 1.05 -0.75 4.32 4.79 2aozA1 LYS 15 HB2 -0.13 -0.01 -0.20 -0.04 1.87 1.49 2aozA1 LYS 15 HB3 -0.16 0.03 -0.00 -0.04 1.79 1.62 2aozA1 LYS 15 HG2 0.01 -0.02 -0.24 -0.04 1.46 1.16 2aozA1 LYS 15 HG3 -0.02 -0.04 -0.17 -0.04 1.46 1.19 2aozA1 LYS 15 HD2 -0.19 0.02 -0.14 -0.04 1.69 1.33 2aozA1 LYS 15 HD3 -0.15 0.13 -0.09 -0.04 1.68 1.53 2aozA1 LYS 15 HE2 -0.72 -0.02 -0.07 -0.04 2.99 2.14 2aozA1 LYS 15 HE3 -0.67 -0.04 -0.09 -0.04 2.99 2.15 2aozA1 ASN 16 H -0.09 0.17 0.08 -0.55 8.53 8.14 2aozA1 ASN 16 HA -0.12 0.07 0.60 -0.75 4.76 4.56 2aozA1 ASN 16 HB2 -0.10 0.00 0.15 -0.04 2.88 2.89 2aozA1 ASN 16 HB3 -0.15 -0.05 0.04 -0.04 2.79 2.60 2aozA1 ASN 16 HD21 -0.04 0.05 0.01 -0.04 7.03 7.00 2aozA1 ASN 16 HD22 -0.06 -0.01 0.05 -0.04 7.74 7.68 2aozA1 ALA 17 H -0.27 0.19 0.17 -0.55 8.40 7.94 2aozA1 ALA 17 HA 0.01 0.09 0.15 -0.75 4.34 3.84 2aozA1 ALA 17 HB3 -0.51 0.03 0.07 -0.04 1.41 0.96 2aozA1 ALA 18 H -0.89 0.06 -0.11 -0.55 8.40 6.91 2aozA1 ALA 18 HA -0.50 0.08 0.46 -0.75 4.34 3.62 2aozA1 ALA 18 HB3 -0.55 0.02 0.06 -0.04 1.41 0.90 2aozA1 PRO 19 HA 0.13 0.11 0.41 -0.51 4.44 4.58 2aozA1 PRO 19 HB2 -0.02 0.06 -0.05 -0.04 2.28 2.22 2aozA1 PRO 19 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 2aozA1 PRO 19 HG2 -0.09 0.11 0.05 -0.04 2.03 2.06 2aozA1 PRO 19 HG3 -0.06 0.02 0.03 -0.04 2.03 1.98 2aozA1 PRO 19 HD2 -0.21 -0.07 -0.24 -0.04 3.68 3.12 2aozA1 PRO 19 HD3 -0.12 0.10 0.05 -0.04 3.65 3.64 2aozA1 SER 20 H -0.08 0.41 -0.27 -0.55 8.46 7.96 2aozA1 SER 20 HA -0.01 0.10 0.31 -0.75 4.49 4.13 2aozA1 SER 20 HB2 -0.24 0.13 -0.13 -0.04 3.95 3.67 2aozA1 SER 20 HB3 -0.60 -0.04 -0.08 -0.04 3.93 3.17 2aozA1 TYR 21 H 0.06 0.42 -0.08 -0.55 8.29 8.14 2aozA1 TYR 21 HA 0.17 0.17 0.94 -0.75 4.56 5.08 2aozA1 TYR 21 HB2 -0.05 0.05 -0.01 -0.04 3.06 3.00 2aozA1 TYR 21 HB3 -0.02 -0.05 0.06 -0.04 2.98 2.94 2aozA1 TYR 21 HD2 -0.17 -0.04 -0.12 -0.04 7.15 6.78 2aozA1 TYR 21 HE2 -0.07 -0.03 -0.13 -0.04 6.85 6.58 2aozA1 GLY 22 H 0.10 0.39 0.07 -0.55 8.43 8.44 2aozA1 GLY 22 HA2 -0.05 -0.07 0.42 -0.51 4.01 3.80 2aozA1 GLY 22 HA3 -0.30 0.08 0.42 -0.51 4.01 3.70 2aozA1 PHE 23 H 0.37 0.09 -0.33 -0.55 8.34 7.91 2aozA1 PHE 23 HA 0.12 0.24 0.80 -0.75 4.62 5.02 2aozA1 PHE 23 HB2 0.08 0.10 0.18 -0.04 3.15 3.48 2aozA1 PHE 23 HB3 0.08 -0.02 0.20 -0.04 3.06 3.28 2aozA1 PHE 23 HD2 0.06 0.06 -0.04 -0.04 7.28 7.32 2aozA1 PHE 23 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.29 2aozA1 PHE 23 HZ 0.05 -0.07 -0.06 -0.04 7.32 7.20 2aozA1 TYR 24 H 0.33 0.12 -0.24 -0.55 8.29 7.95 2aozA1 TYR 24 HA 0.14 0.37 0.42 -0.75 4.56 4.73 2aozA1 TYR 24 HB2 0.12 0.12 0.08 -0.04 3.06 3.34 2aozA1 TYR 24 HB3 0.17 -0.05 0.11 -0.04 2.98 3.16 2aozA1 TYR 24 HD2 -0.10 0.07 -0.32 -0.04 7.15 6.76 2aozA1 TYR 24 HE2 -0.81 -0.16 -0.11 -0.04 6.85 5.73 2aozA1 GLY 25 H -0.27 0.47 0.24 -0.55 8.43 8.33 2aozA1 GLY 25 HA2 -0.87 0.02 0.35 -0.51 4.01 3.00 2aozA1 GLY 25 HA3 -0.19 -0.21 0.34 -0.51 4.01 3.44 2aozA1 CYS 26 H -0.21 -0.10 0.16 -0.55 8.50 7.79 2aozA1 CYS 26 HA 0.01 0.24 0.49 -0.75 4.58 4.56 2aozA1 CYS 26 HB2 -0.10 -0.11 -0.11 -0.04 2.97 2.60 2aozA1 CYS 26 HB3 0.01 0.01 -0.08 -0.04 2.97 2.86 2aozA1 ASN 27 H 0.05 -0.06 -0.16 -0.55 8.53 7.82 2aozA1 ASN 27 HA 0.05 0.41 0.83 -0.75 4.76 5.30 2aozA1 ASN 27 HB2 0.09 -0.07 -0.08 -0.04 2.88 2.78 2aozA1 ASN 27 HB3 0.08 -0.01 -0.44 -0.04 2.79 2.38 2aozA1 ASN 27 HD21 0.20 0.45 -0.26 -0.04 7.03 7.38 2aozA1 ASN 27 HD22 0.07 -0.26 -0.22 -0.04 7.74 7.29 2aozA1 CYS 28 H 0.13 0.06 0.06 -0.55 8.50 8.20 2aozA1 CYS 28 HA 0.07 -0.03 0.66 -0.75 4.58 4.53 2aozA1 CYS 28 HB2 0.27 0.12 0.17 -0.04 2.97 3.49 2aozA1 CYS 28 HB3 0.17 0.18 0.10 -0.04 2.97 3.38 2aozA1 GLY 29 H 0.08 0.00 0.14 -0.55 8.43 8.11 2aozA1 GLY 29 HA2 0.11 -0.16 0.28 -0.51 4.01 3.73 2aozA1 GLY 29 HA3 0.02 0.10 0.38 -0.51 4.01 4.00 2aozA1 VAL 30 H -0.12 0.51 0.32 -0.55 8.24 8.40 2aozA1 VAL 30 HA 0.02 -0.04 0.44 -0.75 4.13 3.79 2aozA1 VAL 30 HB 0.01 -0.10 0.14 -0.04 2.12 2.12 2aozA1 VAL 30 HG13 -0.13 0.01 0.11 -0.04 0.97 0.92 2aozA1 VAL 30 HG23 -0.01 0.05 0.02 -0.04 0.95 0.96 2aozA1 GLY 31 H 0.03 -0.03 0.15 -0.55 8.43 8.04 2aozA1 GLY 31 HA2 0.03 -0.11 0.25 -0.51 4.01 3.68 2aozA1 GLY 31 HA3 0.05 0.17 0.28 -0.51 4.01 3.99 2aozA1 SER 32 H 0.03 0.04 0.09 -0.55 8.46 8.07 2aozA1 SER 32 HA -0.00 0.13 0.83 -0.75 4.49 4.70 2aozA1 SER 32 HB2 0.01 0.16 0.08 -0.04 3.95 4.16 2aozA1 SER 32 HB3 -0.01 -0.14 0.22 -0.04 3.93 3.95 2aozA1 ARG 33 H -0.05 -0.02 0.15 -0.55 8.46 7.99 2aozA1 ARG 33 HA -0.01 0.19 0.65 -0.75 4.34 4.41 2aozA1 ARG 33 HB2 -0.17 -0.06 0.09 -0.04 1.90 1.72 2aozA1 ARG 33 HB3 -0.24 -0.02 0.09 -0.04 1.80 1.59 2aozA1 ARG 33 HG2 -0.32 0.03 0.09 -0.04 1.67 1.43 2aozA1 ARG 33 HG3 -0.18 -0.01 0.02 -0.04 1.67 1.46 2aozA1 ARG 33 HD2 -1.00 0.03 0.01 -0.04 3.22 2.23 2aozA1 ARG 33 HD3 -0.34 -0.06 -0.13 -0.04 3.22 2.65 2aozA1 GLY 34 H 0.17 0.25 0.13 -0.55 8.43 8.44 2aozA1 GLY 34 HA2 0.09 0.01 0.39 -0.51 4.01 3.99 2aozA1 GLY 34 HA3 0.07 0.13 0.28 -0.51 4.01 3.97 2aozA1 LYS 35 H 0.05 0.55 -0.10 -0.55 8.42 8.37 2aozA1 LYS 35 HA -0.02 0.04 0.54 -0.75 4.32 4.13 2aozA1 LYS 35 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 2aozA1 LYS 35 HB3 -0.03 -0.00 -0.04 -0.04 1.79 1.68 2aozA1 LYS 35 HG2 -0.07 0.01 0.03 -0.04 1.46 1.39 2aozA1 LYS 35 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.40 2aozA1 LYS 35 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 2aozA1 LYS 35 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 2aozA1 LYS 35 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 2aozA1 LYS 35 HE3 0.01 0.08 -0.03 -0.04 2.99 3.01 2aozA1 PRO 36 HA -0.07 -0.10 0.39 -0.51 4.44 4.15 2aozA1 PRO 36 HB2 -0.12 0.04 0.02 -0.04 2.28 2.19 2aozA1 PRO 36 HB3 -0.06 -0.09 -0.11 -0.04 2.02 1.73 2aozA1 PRO 36 HG2 -0.40 0.02 0.07 -0.04 2.03 1.68 2aozA1 PRO 36 HG3 -0.11 0.09 0.05 -0.04 2.03 2.02 2aozA1 PRO 36 HD2 -0.23 0.07 0.19 -0.04 3.68 3.66 2aozA1 PRO 36 HD3 -0.25 0.21 0.34 -0.04 3.65 3.91 2aozA1 LYS 37 H -0.22 -0.01 0.19 -0.55 8.42 7.82 2aozA1 LYS 37 HA -0.22 0.20 0.56 -0.75 4.32 4.10 2aozA1 LYS 37 HB2 -0.67 -0.12 0.09 -0.04 1.87 1.13 2aozA1 LYS 37 HB3 -1.09 0.05 0.10 -0.04 1.79 0.81 2aozA1 LYS 37 HG2 -0.57 -0.08 0.13 -0.04 1.46 0.90 2aozA1 LYS 37 HG3 -1.42 0.00 0.05 -0.04 1.46 0.06 2aozA1 LYS 37 HD2 -0.29 0.08 -0.07 -0.04 1.69 1.38 2aozA1 LYS 37 HD3 -0.48 0.06 -0.04 -0.04 1.68 1.17 2aozA1 LYS 37 HE2 -0.69 -0.02 0.01 -0.04 2.99 2.24 2aozA1 LYS 37 HE3 -0.32 -0.01 0.07 -0.04 2.99 2.69 2aozA1 ASP 38 H -0.04 0.06 -0.08 -0.55 8.40 7.79 2aozA1 ASP 38 HA 0.03 0.23 0.32 -0.75 4.63 4.45 2aozA1 ASP 38 HB2 0.11 -0.11 0.22 -0.04 2.71 2.89 2aozA1 ASP 38 HB3 0.19 0.31 0.03 -0.04 2.70 3.19 2aozA1 ALA 39 H 0.06 0.25 0.13 -0.55 8.40 8.29 2aozA1 ALA 39 HA 0.01 0.13 0.42 -0.75 4.34 4.15 2aozA1 ALA 39 HB3 0.03 0.05 0.08 -0.04 1.41 1.53 2aozA1 THR 40 H 0.07 0.13 -0.03 -0.55 8.28 7.90 2aozA1 THR 40 HA -0.01 0.17 0.43 -0.75 4.39 4.23 2aozA1 THR 40 HB 0.00 -0.10 0.06 -0.04 4.32 4.23 2aozA1 THR 40 HG23 -0.40 0.03 -0.15 -0.04 1.22 0.65 2aozA1 ASP 41 H 0.11 0.01 -0.36 -0.55 8.40 7.61 2aozA1 ASP 41 HA 0.08 0.13 0.33 -0.75 4.63 4.41 2aozA1 ASP 41 HB2 0.10 -0.00 0.06 -0.04 2.71 2.83 2aozA1 ASP 41 HB3 -0.01 0.05 0.05 -0.04 2.70 2.76 2aozA1 ARG 42 H 0.01 0.34 -0.29 -0.55 8.46 7.97 2aozA1 ARG 42 HA 0.02 0.01 0.43 -0.75 4.34 4.05 2aozA1 CYS 43 H -0.00 0.48 -0.20 -0.55 8.50 8.23 2aozA1 CYS 43 HA 0.00 0.01 0.40 -0.75 4.58 4.24 2aozA1 CYS 43 HB2 -0.08 0.19 0.09 -0.04 2.97 3.12 2aozA1 CYS 43 HB3 -0.08 -0.04 0.06 -0.04 2.97 2.87 2aozA1 CYS 44 H 0.01 0.30 -0.45 -0.55 8.50 7.82 2aozA1 CYS 44 HA 0.00 0.02 0.42 -0.75 4.58 4.26 2aozA1 CYS 44 HB2 0.05 0.08 -0.06 -0.04 2.97 3.00 2aozA1 CYS 44 HB3 0.04 0.20 -0.37 -0.04 2.97 2.81 2aozA1 PHE 45 H 0.18 0.35 -0.10 -0.55 8.34 8.22 2aozA1 PHE 45 HA -0.01 0.07 0.49 -0.75 4.62 4.41 2aozA1 PHE 45 HB2 -0.02 -0.01 0.11 -0.04 3.15 3.20 2aozA1 PHE 45 HB3 -0.02 0.11 0.18 -0.04 3.06 3.29 2aozA1 PHE 45 HD2 -0.02 0.08 -0.12 -0.04 7.28 7.18 2aozA1 PHE 45 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.18 2aozA1 PHE 45 HZ -0.01 0.02 -0.22 -0.04 7.32 7.07 2aozA1 VAL 46 H 0.19 0.54 -0.10 -0.55 8.24 8.32 2aozA1 VAL 46 HA 0.13 0.04 0.39 -0.75 4.13 3.94 2aozA1 VAL 46 HB 0.07 0.13 0.14 -0.04 2.12 2.42 2aozA1 VAL 46 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 2aozA1 VAL 46 HG23 0.11 0.01 0.02 -0.04 0.95 1.05 2aozA1 HIS 47 H 0.08 0.51 -0.11 -0.55 8.41 8.35 2aozA1 HIS 47 HA -0.17 -0.00 0.46 -0.75 4.63 4.17 2aozA1 HIS 47 HB2 -0.14 0.08 0.14 -0.04 3.26 3.31 2aozA1 HIS 47 HB3 -0.18 0.15 0.12 -0.04 3.20 3.26 2aozA1 HIS 47 HD2 -0.21 0.10 -0.24 -0.04 6.97 6.58 2aozA1 HIS 47 HE1 -0.27 -0.01 -0.07 -0.04 7.75 7.36 2aozA1 LYS 48 H -0.12 0.57 -0.20 -0.55 8.42 8.13 2aozA1 LYS 48 HA -0.33 0.01 0.55 -0.75 4.32 3.80 2aozA1 LYS 48 HB2 -0.18 0.09 0.15 -0.04 1.87 1.89 2aozA1 LYS 48 HB3 -0.13 -0.08 0.03 -0.04 1.79 1.57 2aozA1 LYS 48 HG2 -0.06 -0.10 0.03 -0.04 1.46 1.29 2aozA1 LYS 48 HG3 -0.05 0.08 0.07 -0.04 1.46 1.52 2aozA1 LYS 48 HD2 -0.02 0.10 -0.09 -0.04 1.69 1.63 2aozA1 LYS 48 HD3 -0.05 -0.19 -0.10 -0.04 1.68 1.30 2aozA1 LYS 48 HE2 0.02 0.26 -0.25 -0.04 2.99 2.98 2aozA1 LYS 48 HE3 0.03 -0.20 -0.02 -0.04 2.99 2.75 2aozA1 CYS 49 H -0.19 0.52 -0.16 -0.55 8.50 8.12 2aozA1 CYS 49 HA -0.12 0.01 0.60 -0.75 4.58 4.31 2aozA1 CYS 49 HB2 -0.07 0.15 0.22 -0.04 2.97 3.23 2aozA1 CYS 49 HB3 -0.04 -0.05 0.02 -0.04 2.97 2.85 2aozA1 CYS 50 H -0.12 0.49 -0.19 -0.55 8.50 8.13 2aozA1 CYS 50 HA -0.02 -0.00 0.36 -0.75 4.58 4.17 2aozA1 CYS 50 HB2 -0.04 0.08 0.12 -0.04 2.97 3.09 2aozA1 CYS 50 HB3 -0.16 0.15 0.19 -0.04 2.97 3.11 2aozA1 TYR 51 H -0.10 0.41 -0.29 -0.55 8.29 7.76 2aozA1 TYR 51 HA -0.12 -0.03 0.41 -0.75 4.56 4.07 2aozA1 TYR 51 HB2 -0.19 0.18 0.16 -0.04 3.06 3.17 2aozA1 TYR 51 HB3 -0.12 -0.04 0.04 -0.04 2.98 2.82 2aozA1 TYR 51 HD2 -0.16 -0.00 -0.04 -0.04 7.15 6.91 2aozA1 TYR 51 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.76 2aozA1 LYS 52 H 0.00 0.39 -0.58 -0.55 8.42 7.68 2aozA1 LYS 52 HA -0.01 0.06 0.52 -0.75 4.32 4.14 2aozA1 LYS 52 HB2 -0.02 0.26 0.16 -0.04 1.87 2.22 2aozA1 LYS 52 HB3 -0.02 -0.09 0.08 -0.04 1.79 1.72 2aozA1 LYS 52 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 2aozA1 LYS 52 HG3 -0.06 0.10 0.17 -0.04 1.46 1.64 2aozA1 LYS 52 HD2 -0.04 -0.05 0.05 -0.04 1.69 1.61 2aozA1 LYS 52 HD3 -0.03 -0.03 0.05 -0.04 1.68 1.63 2aozA1 LYS 52 HE2 -0.10 0.02 0.00 -0.04 2.99 2.88 2aozA1 LYS 52 HE3 -0.06 -0.08 0.02 -0.04 2.99 2.84 2aozA1 ALA 53 H 0.01 0.41 -0.36 -0.55 8.40 7.91 2aozA1 ALA 53 HA -0.01 0.07 0.54 -0.75 4.34 4.19 2aozA1 ALA 53 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 2aozA1 LEU 54 H -0.02 0.48 -0.48 -0.55 8.37 7.80 2aozA1 LEU 54 HA -0.04 -0.05 0.51 -0.75 4.35 4.01 2aozA1 LEU 54 HB2 -0.11 0.16 0.26 -0.04 1.64 1.91 2aozA1 LEU 54 HB3 -0.09 -0.09 0.06 -0.04 1.64 1.48 2aozA1 LEU 54 HG -0.04 0.12 0.09 -0.04 1.64 1.77 2aozA1 LEU 54 HD13 -0.27 -0.02 -0.00 -0.04 0.93 0.59 2aozA1 LEU 54 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.61 2aozA1 THR 55 H -0.02 0.28 0.25 -0.55 8.28 8.23 2aozA1 THR 55 HA -0.02 0.16 0.37 -0.75 4.39 4.14 2aozA1 THR 55 HB -0.02 -0.02 0.06 -0.04 4.32 4.31 2aozA1 THR 55 HG23 -0.01 0.07 0.02 -0.04 1.22 1.25 2aozA1 ASP 56 H -0.03 0.01 -0.11 -0.55 8.40 7.73 2aozA1 ASP 56 HA -0.02 0.28 0.89 -0.75 4.63 5.03 2aozA1 ASP 56 HB2 -0.01 -0.09 0.08 -0.04 2.71 2.65 2aozA1 ASP 56 HB3 -0.01 0.01 0.17 -0.04 2.70 2.82 2aozA1 CYS 57 H -0.04 0.44 -0.19 -0.55 8.50 8.16 2aozA1 CYS 57 HA -0.03 0.09 0.44 -0.75 4.58 4.33 2aozA1 CYS 57 HB2 -0.02 0.00 -0.04 -0.04 2.97 2.87 2aozA1 CYS 57 HB3 -0.02 0.09 -0.11 -0.04 2.97 2.89 2aozA1 SER 58 H -0.05 0.15 0.10 -0.55 8.46 8.11 2aozA1 SER 58 HA -0.12 0.36 0.91 -0.75 4.49 4.89 2aozA1 SER 58 HB2 -0.06 0.14 0.01 -0.04 3.95 4.00 2aozA1 SER 58 HB3 -0.06 -0.02 0.17 -0.04 3.93 3.98 2aozA1 PRO 59 HA -0.17 0.14 0.33 -0.51 4.44 4.23 2aozA1 PRO 59 HB2 -0.76 0.04 -0.03 -0.04 2.28 1.49 2aozA1 PRO 59 HB3 -1.26 0.05 0.10 -0.04 2.02 0.87 2aozA1 PRO 59 HG2 -0.35 -0.01 0.07 -0.04 2.03 1.70 2aozA1 PRO 59 HG3 -0.85 0.14 0.10 -0.04 2.03 1.38 2aozA1 PRO 59 HD2 -0.20 0.09 0.32 -0.04 3.68 3.84 2aozA1 PRO 59 HD3 -0.31 0.28 0.20 -0.04 3.65 3.78 2aozA1 LYS 60 H -0.13 0.05 -0.37 -0.55 8.42 7.41 2aozA1 LYS 60 HA -0.10 0.11 0.57 -0.75 4.32 4.14 2aozA1 LYS 60 HB2 -0.07 0.06 0.04 -0.04 1.87 1.86 2aozA1 LYS 60 HB3 -0.08 -0.02 0.07 -0.04 1.79 1.72 2aozA1 LYS 60 HG2 -0.08 -0.00 -0.18 -0.04 1.46 1.16 2aozA1 LYS 60 HG3 -0.12 -0.05 0.06 -0.04 1.46 1.31 2aozA1 LYS 60 HD2 -0.06 -0.00 -0.01 -0.04 1.69 1.58 2aozA1 LYS 60 HD3 -0.05 0.04 -0.00 -0.04 1.68 1.63 2aozA1 LYS 60 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 2aozA1 LYS 60 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 2aozA1 THR 61 H -0.08 0.09 -0.06 -0.55 8.28 7.68 2aozA1 THR 61 HA -0.08 0.21 0.94 -0.75 4.39 4.71 2aozA1 THR 61 HB -0.05 0.02 0.08 -0.04 4.32 4.33 2aozA1 THR 61 HG23 -0.06 -0.00 -0.11 -0.04 1.22 1.01 2aozA1 ASP 62 H -0.05 0.49 0.15 -0.55 8.40 8.43 2aozA1 ASP 62 HA -0.03 0.07 0.87 -0.75 4.63 4.78 2aozA1 ASP 62 HB2 -0.02 0.08 0.11 -0.04 2.71 2.85 2aozA1 ASP 62 HB3 0.01 0.06 -0.05 -0.04 2.70 2.68 2aozA1 SER 63 H -0.03 0.10 0.19 -0.55 8.46 8.17 2aozA1 SER 63 HA -0.17 0.16 0.46 -0.75 4.49 4.19 2aozA1 SER 63 HB2 -0.08 0.00 0.08 -0.04 3.95 3.92 2aozA1 SER 63 HB3 -0.04 -0.05 0.15 -0.04 3.93 3.95 2aozA1 TYR 64 H -0.56 0.23 0.19 -0.55 8.29 7.61 2aozA1 TYR 64 HA 0.04 0.14 0.71 -0.75 4.56 4.70 2aozA1 TYR 64 HB2 0.07 -0.03 0.03 -0.04 3.06 3.09 2aozA1 TYR 64 HB3 0.04 -0.01 -0.00 -0.04 2.98 2.96 2aozA1 TYR 64 HD2 0.11 0.02 -0.37 -0.04 7.15 6.87 2aozA1 TYR 64 HE2 0.02 0.03 -0.15 -0.04 6.85 6.71 2aozA1 SER 65 H 0.24 0.17 0.07 -0.55 8.46 8.39 2aozA1 SER 65 HA 0.14 0.22 1.04 -0.75 4.49 5.14 2aozA1 SER 65 HB2 0.06 0.05 0.08 -0.04 3.95 4.10 2aozA1 SER 65 HB3 0.07 0.02 -0.01 -0.04 3.93 3.98 2aozA1 TYR 66 H 0.07 0.33 0.22 -0.55 8.29 8.37 2aozA1 TYR 66 HA 0.13 0.09 0.58 -0.75 4.56 4.60 2aozA1 TYR 66 HB2 0.15 0.07 -0.02 -0.04 3.06 3.23 2aozA1 TYR 66 HB3 0.29 -0.03 -0.18 -0.04 2.98 3.02 2aozA1 TYR 66 HD2 0.25 0.09 -0.20 -0.04 7.15 7.24 2aozA1 TYR 66 HE2 0.13 -0.01 -0.14 -0.04 6.85 6.78 2aozA1 SER 67 H 0.27 0.74 0.33 -0.55 8.46 9.25 2aozA1 SER 67 HA -0.05 0.19 0.94 -0.75 4.49 4.82 2aozA1 SER 67 HB2 0.05 0.00 0.03 -0.04 3.95 3.99 2aozA1 SER 67 HB3 0.05 -0.01 -0.09 -0.04 3.93 3.84 2aozA1 TRP 68 H 0.20 0.20 0.04 -0.55 7.97 7.86 2aozA1 TRP 68 HA 0.14 0.31 0.91 -0.75 4.62 5.22 2aozA1 TRP 68 HB2 0.25 -0.01 -0.09 -0.04 3.23 3.34 2aozA1 TRP 68 HB3 0.04 -0.05 0.13 -0.04 3.23 3.30 2aozA1 TRP 68 HD1 0.03 -0.06 0.05 -0.04 7.22 7.20 2aozA1 TRP 68 HE1 0.03 -0.02 0.01 -0.04 10.20 10.17 2aozA1 TRP 68 HE3 0.12 -0.04 -0.28 -0.04 7.59 7.35 2aozA1 TRP 68 HZ2 0.02 0.04 0.01 -0.04 7.44 7.48 2aozA1 TRP 68 HZ3 0.03 -0.01 -0.27 -0.04 7.13 6.84 2aozA1 TRP 68 HH2 0.02 0.15 -0.18 -0.04 7.19 7.13 2aozA1 LYS 69 H -0.10 0.48 0.04 -0.55 8.42 8.28 2aozA1 LYS 69 HA -0.14 0.07 0.45 -0.75 4.32 3.95 2aozA1 LYS 69 HB2 -0.17 0.05 -0.05 -0.04 1.87 1.66 2aozA1 LYS 69 HB3 -0.13 -0.13 0.14 -0.04 1.79 1.64 2aozA1 LYS 69 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.31 2aozA1 LYS 69 HG3 -0.02 0.03 -0.11 -0.04 1.46 1.32 2aozA1 LYS 69 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 2aozA1 LYS 69 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.56 2aozA1 LYS 69 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.85 2aozA1 LYS 69 HE3 -0.06 0.02 -0.13 -0.04 2.99 2.77 2aozA1 ASP 70 H -0.17 0.12 0.09 -0.55 8.40 7.90 2aozA1 ASP 70 HA -0.24 0.07 0.49 -0.75 4.63 4.20 2aozA1 ASP 70 HB2 -0.13 0.05 0.13 -0.04 2.71 2.72 2aozA1 ASP 70 HB3 -0.11 0.03 0.12 -0.04 2.70 2.71 2aozA1 LYS 71 H -0.77 0.31 0.37 -0.55 8.42 7.77 2aozA1 LYS 71 HA -1.06 0.05 0.28 -0.75 4.32 2.84 2aozA1 LYS 71 HB2 -0.19 0.02 -0.56 -0.04 1.87 1.10 2aozA1 LYS 71 HB3 -0.15 0.01 0.12 -0.04 1.79 1.73 2aozA1 LYS 71 HG2 -0.05 -0.07 -0.02 -0.04 1.46 1.28 2aozA1 LYS 71 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.38 2aozA1 LYS 71 HD2 0.15 0.02 0.09 -0.04 1.69 1.91 2aozA1 LYS 71 HD3 0.29 -0.01 0.05 -0.04 1.68 1.97 2aozA1 LYS 71 HE2 0.15 -0.03 0.03 -0.04 2.99 3.10 2aozA1 LYS 71 HE3 0.09 -0.05 0.03 -0.04 2.99 3.02 2aozA1 THR 72 H -0.72 0.12 -0.95 -0.55 8.28 6.18 2aozA1 THR 72 HA -0.16 0.21 0.86 -0.75 4.39 4.55 2aozA1 THR 72 HB -0.14 -0.17 -0.17 -0.04 4.32 3.80 2aozA1 THR 72 HG23 -0.04 0.04 -0.07 -0.04 1.22 1.10 2aozA1 ILE 73 H 0.10 0.20 0.13 -0.55 8.25 8.14 2aozA1 ILE 73 HA 0.36 0.29 1.03 -0.75 4.18 5.10 2aozA1 ILE 73 HB 0.14 -0.01 0.11 -0.04 1.89 2.09 2aozA1 ILE 73 HG12 0.52 0.02 -0.06 -0.04 1.49 1.92 2aozA1 ILE 73 HG13 0.71 -0.01 -0.17 -0.04 1.21 1.70 2aozA1 ILE 73 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.79 2aozA1 ILE 73 HD13 0.08 0.01 -0.02 -0.04 0.88 0.91 2aozA1 VAL 74 H 0.26 0.62 0.26 -0.55 8.24 8.83 2aozA1 VAL 74 HA 0.08 0.15 0.79 -0.75 4.13 4.39 2aozA1 VAL 74 HB 0.10 -0.09 0.08 -0.04 2.12 2.17 2aozA1 VAL 74 HG13 0.05 0.02 -0.16 -0.04 0.97 0.85 2aozA1 VAL 74 HG23 0.03 0.01 -0.27 -0.04 0.95 0.67 2aozA1 CYS 75 H 0.06 0.16 0.08 -0.55 8.50 8.26 2aozA1 CYS 75 HA 0.17 0.02 0.59 -0.75 4.58 4.61 2aozA1 CYS 75 HB2 0.01 -0.00 0.13 -0.04 2.97 3.06 2aozA1 CYS 75 HB3 -0.01 0.06 0.03 -0.04 2.97 3.00 2aozA1 GLY 76 H 0.17 0.68 0.33 -0.55 8.43 9.06 2aozA1 GLY 76 HA2 0.07 0.10 0.21 -0.51 4.01 3.89 2aozA1 GLY 76 HA3 0.10 -0.06 0.20 -0.51 4.01 3.74 2aozA1 LYS 77 H 0.05 0.11 0.08 -0.55 8.42 8.11 2aozA1 LYS 77 HA 0.03 0.13 0.75 -0.75 4.32 4.48 2aozA1 LYS 77 HB2 0.03 0.00 0.11 -0.04 1.87 1.97 2aozA1 LYS 77 HB3 0.03 -0.03 0.18 -0.04 1.79 1.93 2aozA1 LYS 77 HG2 0.02 0.03 -0.11 -0.04 1.46 1.36 2aozA1 LYS 77 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 2aozA1 LYS 77 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2aozA1 LYS 77 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 2aozA1 LYS 77 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 2aozA1 LYS 77 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2aozA1 ASN 78 H 0.03 0.34 0.17 -0.55 8.53 8.52 2aozA1 ASN 78 HA 0.05 0.15 0.83 -0.75 4.76 5.03 2aozA1 ASN 78 HB2 0.03 0.04 -0.18 -0.04 2.88 2.73 2aozA1 ASN 78 HB3 0.06 -0.09 -0.05 -0.04 2.79 2.67 2aozA1 ASN 78 HD21 0.16 0.26 -0.03 -0.04 7.03 7.38 2aozA1 ASN 78 HD22 0.03 0.06 -0.22 -0.04 7.74 7.57 2aozA1 ASN 79 H 0.03 0.11 0.15 -0.55 8.53 8.27 2aozA1 ASN 79 HA 0.01 0.22 0.64 -0.75 4.76 4.87 2aozA1 ASN 79 HB2 0.01 0.07 0.18 -0.04 2.88 3.10 2aozA1 ASN 79 HB3 0.01 0.07 0.14 -0.04 2.79 2.97 2aozA1 ASN 79 HD21 0.02 0.06 0.05 -0.04 7.03 7.12 2aozA1 ASN 79 HD22 0.02 0.07 0.10 -0.04 7.74 7.89 2aozA1 PRO 80 HA -0.00 0.11 0.39 -0.51 4.44 4.42 2aozA1 PRO 80 HB2 -0.00 0.01 0.10 -0.04 2.28 2.35 2aozA1 PRO 80 HB3 -0.00 0.08 0.10 -0.04 2.02 2.16 2aozA1 PRO 80 HG2 0.00 0.08 0.11 -0.04 2.03 2.18 2aozA1 PRO 80 HG3 0.00 0.09 0.12 -0.04 2.03 2.21 2aozA1 PRO 80 HD2 0.00 0.10 0.23 -0.04 3.68 3.97 2aozA1 PRO 80 HD3 0.01 0.18 0.27 -0.04 3.65 4.06 2aozA1 CYS 81 H -0.00 0.13 -0.19 -0.55 8.50 7.89 2aozA1 CYS 81 HA -0.01 0.14 0.39 -0.75 4.58 4.34 2aozA1 CYS 81 HB2 -0.01 0.03 0.03 -0.04 2.97 2.97 2aozA1 CYS 81 HB3 -0.01 0.05 -0.07 -0.04 2.97 2.90 2aozA1 LEU 82 H 0.01 0.13 -0.27 -0.55 8.37 7.70 2aozA1 LEU 82 HA 0.03 0.11 0.42 -0.75 4.35 4.15 2aozA1 LEU 82 HB2 0.05 -0.01 0.08 -0.04 1.64 1.72 2aozA1 LEU 82 HB3 0.13 0.01 0.00 -0.04 1.64 1.75 2aozA1 LEU 82 HG 0.03 -0.09 -0.01 -0.04 1.64 1.54 2aozA1 LEU 82 HD13 0.07 0.02 0.09 -0.04 0.93 1.07 2aozA1 LEU 82 HD23 0.08 0.02 -0.20 -0.04 0.89 0.74 2aozA1 LYS 83 H -0.01 0.55 -0.21 -0.55 8.42 8.20 2aozA1 LYS 83 HA -0.05 0.03 0.46 -0.75 4.32 4.01 2aozA1 LYS 83 HB2 -0.01 0.16 0.11 -0.04 1.87 2.08 2aozA1 LYS 83 HB3 -0.02 -0.01 -0.06 -0.04 1.79 1.66 2aozA1 LYS 83 HG2 -0.00 0.03 -0.03 -0.04 1.46 1.42 2aozA1 LYS 83 HG3 0.00 -0.03 -0.25 -0.04 1.46 1.14 2aozA1 LYS 83 HD2 0.01 0.06 -0.04 -0.04 1.69 1.67 2aozA1 LYS 83 HD3 0.00 -0.15 -0.38 -0.04 1.68 1.11 2aozA1 LYS 83 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.92 2aozA1 LYS 83 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2aozA1 GLN 84 H -0.03 0.44 -0.20 -0.55 8.47 8.14 2aozA1 GLN 84 HA -0.03 0.03 0.33 -0.75 4.36 3.93 2aozA1 GLN 84 HB2 -0.02 0.11 0.08 -0.04 2.15 2.28 2aozA1 GLN 84 HB3 -0.01 0.02 -0.03 -0.04 2.02 1.95 2aozA1 GLN 84 HG2 -0.02 0.02 0.10 -0.04 2.40 2.46 2aozA1 GLN 84 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.33 2aozA1 GLN 84 HE21 -0.01 -0.00 0.00 -0.04 6.97 6.93 2aozA1 GLN 84 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 2aozA1 GLU 85 H -0.05 0.41 -0.23 -0.55 8.60 8.19 2aozA1 GLU 85 HA 0.03 0.04 0.38 -0.75 4.29 3.98 2aozA1 GLU 85 HB2 -0.03 0.09 0.08 -0.04 2.09 2.19 2aozA1 GLU 85 HB3 -0.04 0.08 0.07 -0.04 1.99 2.05 2aozA1 GLU 85 HG2 0.13 -0.01 -0.12 -0.04 2.34 2.30 2aozA1 GLU 85 HG3 -0.13 -0.03 -0.02 -0.04 2.34 2.12 2aozA1 CYS 86 H -0.36 0.62 -0.17 -0.55 8.50 8.04 2aozA1 CYS 86 HA -0.98 0.01 0.40 -0.75 4.58 3.26 2aozA1 CYS 86 HB2 -1.21 0.01 0.06 -0.04 2.97 1.79 2aozA1 CYS 86 HB3 -0.34 0.13 0.14 -0.04 2.97 2.86 2aozA1 GLU 87 H -0.13 0.55 -0.23 -0.55 8.60 8.24 2aozA1 GLU 87 HA -0.06 -0.02 0.38 -0.75 4.29 3.83 2aozA1 GLU 87 HB2 -0.04 0.12 0.12 -0.04 2.09 2.25 2aozA1 GLU 87 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 2aozA1 GLU 87 HG2 -0.06 0.07 0.05 -0.04 2.34 2.35 2aozA1 GLU 87 HG3 -0.03 -0.02 -0.03 -0.04 2.34 2.22 2aozA1 CYS 88 H -0.01 0.57 -0.17 -0.55 8.50 8.35 2aozA1 CYS 88 HA 0.04 0.00 0.50 -0.75 4.58 4.37 2aozA1 CYS 88 HB2 0.19 0.19 0.20 -0.04 2.97 3.51 2aozA1 CYS 88 HB3 0.01 -0.03 -0.02 -0.04 2.97 2.89 2aozA1 ASP 89 H 0.11 0.60 -0.04 -0.55 8.40 8.52 2aozA1 ASP 89 HA 0.04 -0.01 0.40 -0.75 4.63 4.31 2aozA1 ASP 89 HB2 0.03 0.11 0.11 -0.04 2.71 2.91 2aozA1 ASP 89 HB3 0.05 -0.07 -0.03 -0.04 2.70 2.61 2aozA1 LYS 90 H -0.06 0.68 -0.18 -0.55 8.42 8.31 2aozA1 LYS 90 HA -0.06 -0.01 0.45 -0.75 4.32 3.94 2aozA1 LYS 90 HB2 -0.06 -0.03 0.03 -0.04 1.87 1.77 2aozA1 LYS 90 HB3 -0.04 0.10 0.15 -0.04 1.79 1.96 2aozA1 LYS 90 HG2 -0.00 0.02 -0.29 -0.04 1.46 1.15 2aozA1 LYS 90 HG3 0.01 -0.07 -0.03 -0.04 1.46 1.33 2aozA1 LYS 90 HD2 0.03 -0.07 -0.13 -0.04 1.69 1.48 2aozA1 LYS 90 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 2aozA1 LYS 90 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2aozA1 LYS 90 HE3 0.04 -0.01 0.04 -0.04 2.99 3.02 2aozA1 ALA 91 H -0.01 0.60 -0.12 -0.55 8.40 8.32 2aozA1 ALA 91 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 2aozA1 ALA 91 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 2aozA1 VAL 92 H -0.06 0.52 -0.15 -0.55 8.24 8.00 2aozA1 VAL 92 HA -0.11 0.03 0.54 -0.75 4.13 3.84 2aozA1 VAL 92 HB -0.30 0.04 0.09 -0.04 2.12 1.91 2aozA1 VAL 92 HG13 -0.54 0.03 -0.00 -0.04 0.97 0.42 2aozA1 VAL 92 HG23 -0.29 -0.01 -0.11 -0.04 0.95 0.51 2aozA1 ALA 93 H -0.12 0.55 -0.17 -0.55 8.40 8.12 2aozA1 ALA 93 HA -0.16 -0.02 0.40 -0.75 4.34 3.80 2aozA1 ALA 93 HB3 -0.08 0.05 -0.05 -0.04 1.41 1.29 2aozA1 ILE 94 H -0.03 0.56 -0.10 -0.55 8.25 8.13 2aozA1 ILE 94 HA 0.01 0.08 0.51 -0.75 4.18 4.03 2aozA1 ILE 94 HB -0.00 0.08 0.15 -0.04 1.89 2.07 2aozA1 ILE 94 HG12 0.05 0.01 0.05 -0.04 1.49 1.56 2aozA1 ILE 94 HG13 0.04 0.05 0.05 -0.04 1.21 1.31 2aozA1 ILE 94 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.77 2aozA1 ILE 94 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 2aozA1 CYS 95 H -0.05 0.56 -0.15 -0.55 8.50 8.32 2aozA1 CYS 95 HA -0.02 0.01 0.45 -0.75 4.58 4.27 2aozA1 CYS 95 HB2 -0.03 0.09 0.15 -0.04 2.97 3.15 2aozA1 CYS 95 HB3 -0.07 0.04 0.21 -0.04 2.97 3.11 2aozA1 LEU 96 H -0.12 0.75 -0.02 -0.55 8.37 8.42 2aozA1 LEU 96 HA -0.09 -0.07 0.37 -0.75 4.35 3.81 2aozA1 LEU 96 HB2 -0.26 0.20 0.19 -0.04 1.64 1.73 2aozA1 LEU 96 HB3 -0.28 -0.00 -0.04 -0.04 1.64 1.27 2aozA1 LEU 96 HG -1.03 -0.06 -0.02 -0.04 1.64 0.50 2aozA1 LEU 96 HD13 -0.23 -0.03 0.03 -0.04 0.93 0.65 2aozA1 LEU 96 HD23 -0.64 0.01 -0.09 -0.04 0.89 0.13 2aozA1 ARG 97 H -0.05 0.48 -0.22 -0.55 8.46 8.11 2aozA1 ARG 97 HA 0.02 -0.02 0.36 -0.75 4.34 3.94 2aozA1 ARG 97 HB2 0.02 0.06 -0.14 -0.04 1.90 1.80 2aozA1 ARG 97 HB3 0.01 0.09 0.15 -0.04 1.80 2.01 2aozA1 ARG 97 HG2 0.03 -0.08 -0.45 -0.04 1.67 1.13 2aozA1 ARG 97 HG3 0.04 0.00 0.06 -0.04 1.67 1.73 2aozA1 ARG 97 HD2 0.05 -0.05 0.06 -0.04 3.22 3.24 2aozA1 ARG 97 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 2aozA1 ASP 98 H -0.00 0.37 -0.51 -0.55 8.40 7.71 2aozA1 ASP 98 HA 0.02 -0.01 0.28 -0.75 4.63 4.16 2aozA1 ASP 98 HB2 0.00 0.19 0.23 -0.04 2.71 3.09 2aozA1 ASP 98 HB3 0.01 -0.13 0.05 -0.04 2.70 2.58 2aozA1 ASN 99 H 0.03 0.51 -0.26 -0.55 8.53 8.26 2aozA1 ASN 99 HA 0.04 0.11 0.65 -0.75 4.76 4.80 2aozA1 ASN 99 HB2 0.04 0.07 0.05 -0.04 2.88 3.00 2aozA1 ASN 99 HB3 0.05 -0.18 0.12 -0.04 2.79 2.73 2aozA1 ASN 99 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.88 2aozA1 ASN 99 HD22 0.00 0.51 0.01 -0.04 7.74 8.22 2aozA1 LEU 100 H 0.04 0.39 -0.09 -0.55 8.37 8.16 2aozA1 LEU 100 HA 0.11 0.05 0.19 -0.75 4.35 3.94 2aozA1 LEU 100 HB2 0.03 0.28 0.14 -0.04 1.64 2.05 2aozA1 LEU 100 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 2aozA1 LEU 100 HG 0.04 0.07 0.03 -0.04 1.64 1.74 2aozA1 LEU 100 HD13 -0.00 0.05 0.09 -0.04 0.93 1.03 2aozA1 LEU 100 HD23 -0.03 -0.04 0.04 -0.04 0.89 0.82 2aozA1 ASP 101 H 0.05 0.07 -0.14 -0.55 8.40 7.83 2aozA1 ASP 101 HA 0.04 0.21 0.76 -0.75 4.63 4.89 2aozA1 ASP 101 HB2 0.03 0.01 0.17 -0.04 2.71 2.88 2aozA1 ASP 101 HB3 0.03 0.04 0.10 -0.04 2.70 2.82 2aozA1 THR 102 H 0.10 0.15 -0.35 -0.55 8.28 7.63 2aozA1 THR 102 HA 0.06 0.20 0.76 -0.75 4.39 4.65 2aozA1 THR 102 HB 0.07 0.08 0.03 -0.04 4.32 4.46 2aozA1 THR 102 HG23 0.07 -0.05 0.05 -0.04 1.22 1.25 2aozA1 TYR 103 H 0.21 0.06 0.10 -0.55 8.29 8.11 2aozA1 TYR 103 HA 0.16 -0.10 0.44 -0.75 4.56 4.31 2aozA1 TYR 103 HB2 0.05 0.06 0.14 -0.04 3.06 3.27 2aozA1 TYR 103 HB3 0.04 0.12 0.07 -0.04 2.98 3.17 2aozA1 TYR 103 HD2 0.01 -0.03 -0.23 -0.04 7.15 6.85 2aozA1 TYR 103 HE2 -0.46 0.02 -0.11 -0.04 6.85 6.26 2aozA1 ASN 104 H -0.17 0.11 0.12 -0.55 8.53 8.03 2aozA1 ASN 104 HA -0.05 0.25 0.95 -0.75 4.76 5.16 2aozA1 ASN 104 HB2 -0.14 0.22 0.01 -0.04 2.88 2.93 2aozA1 ASN 104 HB3 -0.30 -0.09 0.22 -0.04 2.79 2.58 2aozA1 ASN 104 HD21 -0.56 0.03 0.00 -0.04 7.03 6.46 2aozA1 ASN 104 HD22 -0.52 0.06 0.02 -0.04 7.74 7.26 2aozA1 LYS 105 H 0.07 0.31 0.09 -0.55 8.42 8.33 2aozA1 LYS 105 HA 0.13 0.09 0.33 -0.75 4.32 4.12 2aozA1 LYS 105 HB2 0.09 0.05 0.12 -0.04 1.87 2.09 2aozA1 LYS 105 HB3 0.13 0.05 0.11 -0.04 1.79 2.04 2aozA1 LYS 105 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 2aozA1 LYS 105 HG3 -0.01 0.03 -0.38 -0.04 1.46 1.06 2aozA1 LYS 105 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 2aozA1 LYS 105 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2aozA1 LYS 105 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2aozA1 LYS 105 HE3 0.04 -0.00 0.02 -0.04 2.99 3.00 2aozA1 ASN 106 H -0.21 0.02 -0.61 -0.55 8.53 7.18 2aozA1 ASN 106 HA -0.07 0.15 0.59 -0.75 4.76 4.67 2aozA1 ASN 106 HB2 -0.41 -0.04 0.01 -0.04 2.88 2.41 2aozA1 ASN 106 HB3 -0.15 0.05 0.01 -0.04 2.79 2.66 2aozA1 ASN 106 HD21 -0.09 0.02 -0.00 -0.04 7.03 6.92 2aozA1 ASN 106 HD22 -0.18 0.01 0.00 -0.04 7.74 7.52 2aozA1 TYR 107 H -0.31 0.65 -0.02 -0.55 8.29 8.06 2aozA1 TYR 107 HA -0.05 0.18 0.60 -0.75 4.56 4.54 2aozA1 TYR 107 HB2 -0.96 0.09 0.14 -0.04 3.06 2.30 2aozA1 TYR 107 HB3 -0.88 -0.16 0.15 -0.04 2.98 2.04 2aozA1 TYR 107 HD2 -0.04 0.03 -0.11 -0.04 7.15 6.99 2aozA1 TYR 107 HE2 0.02 0.07 -0.05 -0.04 6.85 6.84 2aozA1 LYS 108 H -0.12 0.17 -0.49 -0.55 8.42 7.43 2aozA1 LYS 108 HA 0.08 0.01 0.16 -0.75 4.32 3.81 2aozA1 LYS 108 HB2 0.07 -0.04 0.12 -0.04 1.87 1.98 2aozA1 LYS 108 HB3 0.03 0.02 0.00 -0.04 1.79 1.81 2aozA1 LYS 108 HG2 0.19 0.07 0.02 -0.04 1.46 1.69 2aozA1 LYS 108 HG3 0.27 -0.07 0.04 -0.04 1.46 1.67 2aozA1 LYS 108 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 2aozA1 LYS 108 HD3 0.06 -0.04 -0.09 -0.04 1.68 1.57 2aozA1 LYS 108 HE2 0.06 0.04 0.04 -0.04 2.99 3.10 2aozA1 LYS 108 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2aozA1 ILE 109 H 0.01 0.13 -0.37 -0.55 8.25 7.47 2aozA1 ILE 109 HA 0.11 0.25 0.95 -0.75 4.18 4.74 2aozA1 ILE 109 HB -0.06 -0.04 0.12 -0.04 1.89 1.86 2aozA1 ILE 109 HG12 -0.22 0.09 -0.17 -0.04 1.49 1.15 2aozA1 ILE 109 HG13 -0.04 -0.12 -0.41 -0.04 1.21 0.60 2aozA1 ILE 109 HG23 -0.17 -0.01 -0.08 -0.04 0.93 0.63 2aozA1 ILE 109 HD13 -0.16 -0.02 -0.04 -0.04 0.88 0.62 2aozA1 TYR 110 H 0.23 0.83 0.19 -0.55 8.29 8.99 2aozA1 TYR 110 HA -0.01 0.11 0.46 -0.75 4.56 4.37 2aozA1 TYR 110 HB2 -0.07 -0.10 0.16 -0.04 3.06 3.00 2aozA1 TYR 110 HB3 0.00 0.30 0.00 -0.04 2.98 3.25 2aozA1 TYR 110 HD2 -0.02 0.03 -0.26 -0.04 7.15 6.86 2aozA1 TYR 110 HE2 -0.06 -0.01 -0.13 -0.04 6.85 6.61 2aozA1 PRO 111 HA -0.07 0.08 0.54 -0.51 4.44 4.49 2aozA1 PRO 111 HB2 -0.17 -0.05 0.19 -0.04 2.28 2.21 2aozA1 PRO 111 HB3 -0.17 0.04 0.13 -0.04 2.02 1.97 2aozA1 PRO 111 HG2 -0.73 -0.01 0.06 -0.04 2.03 1.31 2aozA1 PRO 111 HG3 -0.38 0.03 0.09 -0.04 2.03 1.72 2aozA1 PRO 111 HD2 -1.86 0.06 0.15 -0.04 3.68 1.99 2aozA1 PRO 111 HD3 -0.41 0.22 0.21 -0.04 3.65 3.63 2aozA1 LYS 112 H 0.09 0.45 0.14 -0.55 8.42 8.54 2aozA1 LYS 112 HA 0.26 -0.00 0.01 -0.75 4.32 3.83 2aozA1 LYS 112 HB2 0.11 -0.06 0.06 -0.04 1.87 1.94 2aozA1 LYS 112 HB3 0.11 0.01 -0.07 -0.04 1.79 1.79 2aozA1 LYS 112 HG2 0.17 0.07 -0.04 -0.04 1.46 1.62 2aozA1 LYS 112 HG3 0.22 0.11 -0.03 -0.04 1.46 1.73 2aozA1 LYS 112 HD2 0.14 -0.15 -0.05 -0.04 1.69 1.59 2aozA1 LYS 112 HD3 0.10 0.01 -0.15 -0.04 1.68 1.61 2aozA1 LYS 112 HE2 0.20 -0.12 -0.19 -0.04 2.99 2.84 2aozA1 LYS 112 HE3 0.10 0.17 -0.12 -0.04 2.99 3.10 2aozA1 PRO 113 HA 0.04 0.08 0.48 -0.51 4.44 4.53 2aozA1 PRO 113 HB2 0.01 0.03 -0.09 -0.04 2.28 2.18 2aozA1 PRO 113 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 2aozA1 PRO 113 HG2 0.02 0.01 -0.02 -0.04 2.03 2.01 2aozA1 PRO 113 HG3 0.03 0.02 0.02 -0.04 2.03 2.07 2aozA1 PRO 113 HD2 0.02 -0.02 -0.45 -0.04 3.68 3.19 2aozA1 PRO 113 HD3 0.06 0.10 0.06 -0.04 3.65 3.83 2aozA1 LEU 114 H 0.02 0.54 -0.27 -0.55 8.37 8.11 2aozA1 LEU 114 HA 0.02 0.09 0.59 -0.75 4.35 4.30 2aozA1 LEU 114 HB2 -0.02 0.10 0.03 -0.04 1.64 1.70 2aozA1 LEU 114 HB3 0.00 -0.07 0.09 -0.04 1.64 1.62 2aozA1 LEU 114 HG -0.03 -0.04 -0.05 -0.04 1.64 1.48 2aozA1 LEU 114 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.82 2aozA1 LEU 114 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 2aozA1 CYS 115 H 0.09 0.39 -0.36 -0.55 8.50 8.07 2aozA1 CYS 115 HA 0.10 -0.09 0.30 -0.75 4.58 4.15 2aozA1 CYS 115 HB2 0.08 0.19 0.08 -0.04 2.97 3.28 2aozA1 CYS 115 HB3 0.06 0.00 0.00 -0.04 2.97 2.99 2aozA1 LYS 116 H 0.03 0.05 0.17 -0.55 8.42 8.12 2aozA1 LYS 116 HA 0.03 0.06 0.59 -0.75 4.32 4.24 2aozA1 LYS 116 HB2 0.01 -0.06 0.15 -0.04 1.87 1.93 2aozA1 LYS 116 HB3 0.02 0.07 0.05 -0.04 1.79 1.89 2aozA1 LYS 116 HG2 0.02 0.05 0.08 -0.04 1.46 1.57 2aozA1 LYS 116 HG3 0.01 -0.00 0.08 -0.04 1.46 1.51 2aozA1 LYS 116 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2aozA1 LYS 116 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 2aozA1 LYS 116 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2aozA1 LYS 116 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 2aozA1 LYS 117 H 0.03 0.07 0.15 -0.55 8.42 8.12 2aozA1 LYS 117 HA 0.04 0.12 0.48 -0.75 4.32 4.21 2aozA1 LYS 117 HB2 0.03 -0.05 0.04 -0.04 1.87 1.86 2aozA1 LYS 117 HB3 0.03 0.04 0.05 -0.04 1.79 1.86 2aozA1 LYS 117 HG2 0.02 0.05 0.05 -0.04 1.46 1.54 2aozA1 LYS 117 HG3 0.03 0.01 0.13 -0.04 1.46 1.58 2aozA1 LYS 117 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2aozA1 LYS 117 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 2aozA1 LYS 117 HE2 0.02 0.02 0.03 -0.04 2.99 3.01 2aozA1 LYS 117 HE3 0.02 -0.01 0.07 -0.04 2.99 3.02 2aozA1 ALA 118 H 0.06 0.18 0.04 -0.55 8.40 8.13 2aozA1 ALA 118 HA 0.20 -0.02 0.09 -0.75 4.34 3.85 2aozA1 ALA 118 HB3 0.11 0.01 -0.25 -0.04 1.41 1.24 2aozA1 ASP 119 H 0.26 0.05 0.03 -0.55 8.40 8.19 2aozA1 ASP 119 HA 0.09 0.07 0.46 -0.75 4.63 4.49 2aozA1 ASP 119 HB2 0.16 -0.01 0.04 -0.04 2.71 2.86 2aozA1 ASP 119 HB3 0.11 0.06 0.08 -0.04 2.70 2.91 2aozA1 ASP 120 H 0.07 0.08 0.11 -0.55 8.40 8.12 2aozA1 ASP 120 HA 0.03 0.09 0.53 -0.75 4.63 4.53 2aozA1 ASP 120 HB2 0.03 0.03 0.10 -0.04 2.71 2.82 2aozA1 ASP 120 HB3 0.04 -0.00 0.09 -0.04 2.70 2.79 2aozA1 CYS 121 H -0.01 0.16 0.05 -0.55 8.50 8.16 2aozA1 CYS 121 HA 0.06 0.13 0.29 -0.75 4.58 4.30 2aozA1 CYS 121 HB2 -0.03 -0.00 0.09 -0.04 2.97 2.98 2aozA1 CYS 121 HB3 -0.02 0.04 0.07 -0.04 2.97 3.01