============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 3 0.900 1.000 16.325 -2.415 -99.200 -91.000 TYR 10 0.840 -2.139 2.077 -4.502 -99.200 -91.000 PHE 18 1.000 -7.040 -7.677 -6.126 -99.200 -91.000 TYR 25 0.840 -10.416 -1.789 -0.091 -99.200 -91.000 PHE 28 1.000 -2.748 -0.830 0.265 -99.200 -91.000 PHE 35 1.000 4.992 1.940 8.959 -99.200 -91.000 PHE 53 1.000 -1.879 -4.675 -4.180 -99.200 -91.000 HIS 54 0.900 -0.097 -12.995 -6.264 -99.200 -91.000 HIS 56 0.900 -3.932 -7.169 -9.813 -99.200 -91.000 PHE 63 1.000 2.963 0.966 -0.591 -99.200 -91.000 PHE 66 1.000 1.835 6.798 -3.171 -99.200 -91.000 TYR 71 0.840 13.185 1.699 5.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2czyA1 PRO 31 HA 0.03 -0.02 0.19 -0.51 4.44 4.12 2czyA1 PRO 31 HB2 0.13 -0.11 0.04 -0.04 2.28 2.30 2czyA1 PRO 31 HB3 0.06 0.03 0.02 -0.04 2.02 2.09 2czyA1 PRO 31 HG2 -0.00 -0.05 0.06 -0.04 2.03 2.00 2czyA1 PRO 31 HG3 -0.02 0.01 0.03 -0.04 2.03 2.01 2czyA1 PRO 31 HD2 -0.01 0.00 0.02 -0.04 3.68 3.65 2czyA1 PRO 31 HD3 -0.01 0.02 0.03 -0.04 3.65 3.65 2czyA1 VAL 32 H -0.18 0.20 0.05 -0.55 8.24 7.77 2czyA1 VAL 32 HA -0.33 0.03 0.46 -0.75 4.13 3.54 2czyA1 VAL 32 HB -0.42 -0.00 0.11 -0.04 2.12 1.77 2czyA1 VAL 32 HG13 -1.28 0.03 -0.02 -0.04 0.97 -0.33 2czyA1 VAL 32 HG23 -0.27 0.01 0.15 -0.04 0.95 0.79 2czyA1 HIS 33 H 0.11 0.30 0.43 -0.55 8.41 8.71 2czyA1 HIS 33 HA 0.02 0.31 0.89 -0.75 4.63 5.10 2czyA1 HIS 33 HB2 0.00 0.05 0.08 -0.04 3.26 3.35 2czyA1 HIS 33 HB3 0.02 -0.15 0.20 -0.04 3.20 3.22 2czyA1 HIS 33 HD2 0.00 -0.02 0.03 -0.04 6.97 6.93 2czyA1 HIS 33 HE1 -0.04 0.01 -0.11 -0.04 7.75 7.57 2czyA1 VAL 34 H 0.17 0.25 0.17 -0.55 8.24 8.28 2czyA1 VAL 34 HA 0.10 0.12 0.38 -0.75 4.13 3.97 2czyA1 VAL 34 HB 0.08 0.01 0.07 -0.04 2.12 2.24 2czyA1 VAL 34 HG13 0.07 0.02 0.03 -0.04 0.97 1.04 2czyA1 VAL 34 HG23 0.08 0.02 0.09 -0.04 0.95 1.10 2czyA1 GLU 35 H 0.12 0.05 -0.38 -0.55 8.60 7.85 2czyA1 GLU 35 HA 0.08 0.12 0.51 -0.75 4.29 4.25 2czyA1 GLU 35 HB2 0.05 -0.03 0.10 -0.04 2.09 2.17 2czyA1 GLU 35 HB3 0.06 0.09 -0.04 -0.04 1.99 2.06 2czyA1 GLU 35 HG2 0.04 0.00 0.02 -0.04 2.34 2.36 2czyA1 GLU 35 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 2czyA1 ASP 36 H 0.14 0.10 -0.06 -0.55 8.40 8.03 2czyA1 ASP 36 HA 0.15 0.08 0.46 -0.75 4.63 4.57 2czyA1 ASP 36 HB2 0.09 0.01 0.30 -0.04 2.71 3.07 2czyA1 ASP 36 HB3 0.25 0.06 0.04 -0.04 2.70 3.01 2czyA1 ALA 37 H 0.20 0.49 -0.15 -0.55 8.40 8.39 2czyA1 ALA 37 HA 0.15 0.10 0.43 -0.75 4.34 4.26 2czyA1 ALA 37 HB3 0.13 0.02 -0.00 -0.04 1.41 1.51 2czyA1 LEU 38 H 0.13 0.32 -0.32 -0.55 8.37 7.96 2czyA1 LEU 38 HA 0.11 0.04 0.43 -0.75 4.35 4.18 2czyA1 LEU 38 HB2 0.09 0.11 0.30 -0.04 1.64 2.10 2czyA1 LEU 38 HB3 0.08 -0.03 0.00 -0.04 1.64 1.65 2czyA1 LEU 38 HG 0.08 -0.01 0.08 -0.04 1.64 1.75 2czyA1 LEU 38 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 2czyA1 LEU 38 HD23 0.07 -0.02 0.02 -0.04 0.89 0.92 2czyA1 THR 39 H 0.12 0.52 -0.07 -0.55 8.28 8.31 2czyA1 THR 39 HA 0.07 0.02 0.39 -0.75 4.39 4.11 2czyA1 THR 39 HB 0.08 0.07 0.14 -0.04 4.32 4.57 2czyA1 THR 39 HG23 0.14 0.05 -0.00 -0.04 1.22 1.37 2czyA1 TYR 40 H 0.24 0.40 -0.34 -0.55 8.29 8.04 2czyA1 TYR 40 HA 0.00 0.01 0.34 -0.75 4.56 4.16 2czyA1 TYR 40 HB2 0.06 0.19 0.14 -0.04 3.06 3.41 2czyA1 TYR 40 HB3 0.05 0.10 0.09 -0.04 2.98 3.18 2czyA1 TYR 40 HD2 0.05 0.01 -0.08 -0.04 7.15 7.09 2czyA1 TYR 40 HE2 -0.31 0.01 -0.00 -0.04 6.85 6.50 2czyA1 LEU 41 H 0.20 0.49 -0.27 -0.55 8.37 8.25 2czyA1 LEU 41 HA 0.14 0.03 0.42 -0.75 4.35 4.18 2czyA1 LEU 41 HB2 0.16 0.20 0.20 -0.04 1.64 2.15 2czyA1 LEU 41 HB3 0.23 -0.05 -0.01 -0.04 1.64 1.77 2czyA1 LEU 41 HG 0.27 0.06 0.05 -0.04 1.64 1.98 2czyA1 LEU 41 HD13 0.13 -0.01 -0.02 -0.04 0.93 0.99 2czyA1 LEU 41 HD23 0.17 -0.02 -0.00 -0.04 0.89 1.00 2czyA1 ASP 42 H 0.08 0.49 -0.12 -0.55 8.40 8.31 2czyA1 ASP 42 HA 0.05 0.02 0.46 -0.75 4.63 4.41 2czyA1 ASP 42 HB2 0.05 0.11 0.18 -0.04 2.71 3.01 2czyA1 ASP 42 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.64 2czyA1 GLN 43 H -0.04 0.58 -0.30 -0.55 8.47 8.17 2czyA1 GLN 43 HA -0.09 0.02 0.55 -0.75 4.36 4.09 2czyA1 GLN 43 HB2 -0.08 0.18 0.08 -0.04 2.15 2.29 2czyA1 GLN 43 HB3 -0.26 0.05 -0.01 -0.04 2.02 1.77 2czyA1 GLN 43 HG2 -0.14 -0.01 -0.02 -0.04 2.40 2.18 2czyA1 GLN 43 HG3 -0.12 -0.06 0.09 -0.04 2.39 2.26 2czyA1 GLN 43 HE21 -0.06 -0.02 0.00 -0.04 6.97 6.85 2czyA1 GLN 43 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 2czyA1 VAL 44 H -0.14 0.45 -0.20 -0.55 8.24 7.80 2czyA1 VAL 44 HA -0.19 0.04 0.50 -0.75 4.13 3.73 2czyA1 VAL 44 HB 0.04 0.09 0.09 -0.04 2.12 2.29 2czyA1 VAL 44 HG13 0.10 -0.02 -0.04 -0.04 0.97 0.97 2czyA1 VAL 44 HG23 -0.76 -0.03 -0.01 -0.04 0.95 0.10 2czyA1 LYS 45 H 0.07 0.31 -0.33 -0.55 8.42 7.91 2czyA1 LYS 45 HA -0.06 0.09 0.46 -0.75 4.32 4.06 2czyA1 LYS 45 HB2 0.00 0.19 0.14 -0.04 1.87 2.17 2czyA1 LYS 45 HB3 -0.10 0.02 -0.01 -0.04 1.79 1.65 2czyA1 LYS 45 HG2 -0.37 -0.01 -0.03 -0.04 1.46 1.01 2czyA1 LYS 45 HG3 -1.37 -0.02 0.01 -0.04 1.46 0.03 2czyA1 LYS 45 HD2 -0.28 0.00 -0.04 -0.04 1.69 1.33 2czyA1 LYS 45 HD3 -0.14 -0.01 -0.03 -0.04 1.68 1.47 2czyA1 LYS 45 HE2 -0.52 -0.01 -0.02 -0.04 2.99 2.40 2czyA1 LYS 45 HE3 -0.14 -0.02 -0.03 -0.04 2.99 2.77 2czyA1 ILE 46 H -0.04 0.40 -0.14 -0.55 8.25 7.91 2czyA1 ILE 46 HA -0.05 0.07 0.44 -0.75 4.18 3.88 2czyA1 ILE 46 HB -0.08 0.02 0.14 -0.04 1.89 1.93 2czyA1 ILE 46 HG12 -0.04 -0.06 0.04 -0.04 1.49 1.40 2czyA1 ILE 46 HG13 -0.04 0.10 0.17 -0.04 1.21 1.40 2czyA1 ILE 46 HG23 -0.05 -0.01 -0.05 -0.04 0.93 0.77 2czyA1 ILE 46 HD13 -0.04 -0.05 0.01 -0.04 0.88 0.77 2czyA1 ARG 47 H -0.13 0.42 -0.13 -0.55 8.46 8.07 2czyA1 ARG 47 HA -0.20 0.02 0.38 -0.75 4.34 3.78 2czyA1 ARG 47 HB2 -0.32 0.33 0.19 -0.04 1.90 2.07 2czyA1 ARG 47 HB3 -0.66 -0.02 -0.05 -0.04 1.80 1.02 2czyA1 ARG 47 HG2 -0.48 -0.05 0.03 -0.04 1.67 1.14 2czyA1 ARG 47 HG3 -0.25 -0.03 0.08 -0.04 1.67 1.43 2czyA1 ARG 47 HD2 -0.23 0.33 0.13 -0.04 3.22 3.40 2czyA1 ARG 47 HD3 -0.30 -0.08 -0.00 -0.04 3.22 2.80 2czyA1 PHE 48 H 0.02 0.20 -0.88 -0.55 8.34 7.13 2czyA1 PHE 48 HA 0.02 0.12 0.87 -0.75 4.62 4.87 2czyA1 PHE 48 HB2 0.05 0.39 0.14 -0.04 3.15 3.68 2czyA1 PHE 48 HB3 0.06 0.06 0.29 -0.04 3.06 3.43 2czyA1 PHE 48 HD2 0.06 0.02 0.03 -0.04 7.28 7.35 2czyA1 PHE 48 HE2 0.23 -0.02 -0.02 -0.04 7.38 7.53 2czyA1 PHE 48 HZ 0.29 0.02 0.00 -0.04 7.32 7.59 2czyA1 GLY 49 H 0.01 0.45 -0.36 -0.55 8.43 7.98 2czyA1 GLY 49 HA2 -0.00 0.13 0.45 -0.51 4.01 4.08 2czyA1 GLY 49 HA3 -0.00 0.03 0.35 -0.51 4.01 3.87 2czyA1 SER 50 H 0.07 0.12 -0.30 -0.55 8.46 7.81 2czyA1 SER 50 HA 0.03 0.18 0.72 -0.75 4.49 4.67 2czyA1 SER 50 HB2 0.05 -0.01 0.15 -0.04 3.95 4.10 2czyA1 SER 50 HB3 0.03 0.01 0.04 -0.04 3.93 3.96 2czyA1 ASP 51 H 0.14 0.42 -0.64 -0.55 8.40 7.78 2czyA1 ASP 51 HA 0.06 0.17 0.84 -0.75 4.63 4.94 2czyA1 ASP 51 HB2 0.38 -0.00 -0.01 -0.04 2.71 3.03 2czyA1 ASP 51 HB3 0.02 -0.14 0.20 -0.04 2.70 2.73 2czyA1 PRO 52 HA 0.05 0.16 0.48 -0.51 4.44 4.62 2czyA1 PRO 52 HB2 0.03 0.00 -0.01 -0.04 2.28 2.26 2czyA1 PRO 52 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 2czyA1 PRO 52 HG2 0.02 -0.01 0.06 -0.04 2.03 2.05 2czyA1 PRO 52 HG3 0.01 0.09 0.04 -0.04 2.03 2.14 2czyA1 PRO 52 HD2 0.03 0.12 0.14 -0.04 3.68 3.93 2czyA1 PRO 52 HD3 0.03 0.24 -0.13 -0.04 3.65 3.75 2czyA1 ALA 53 H -0.00 0.18 -0.18 -0.55 8.40 7.86 2czyA1 ALA 53 HA -0.01 0.08 0.37 -0.75 4.34 4.03 2czyA1 ALA 53 HB3 -0.03 0.04 0.05 -0.04 1.41 1.42 2czyA1 THR 54 H -0.15 0.18 -0.27 -0.55 8.28 7.49 2czyA1 THR 54 HA -0.24 0.07 0.40 -0.75 4.39 3.87 2czyA1 THR 54 HB -0.84 0.15 0.11 -0.04 4.32 3.71 2czyA1 THR 54 HG23 -0.78 0.01 -0.02 -0.04 1.22 0.38 2czyA1 TYR 55 H 0.05 0.27 -0.20 -0.55 8.29 7.85 2czyA1 TYR 55 HA 0.06 0.04 0.39 -0.75 4.56 4.31 2czyA1 TYR 55 HB2 0.04 0.13 0.13 -0.04 3.06 3.32 2czyA1 TYR 55 HB3 0.02 0.06 0.14 -0.04 2.98 3.16 2czyA1 TYR 55 HD2 0.06 0.05 -0.19 -0.04 7.15 7.02 2czyA1 TYR 55 HE2 0.05 0.08 -0.03 -0.04 6.85 6.91 2czyA1 ASN 56 H 0.12 0.64 -0.05 -0.55 8.53 8.70 2czyA1 ASN 56 HA 0.04 -0.00 0.38 -0.75 4.76 4.42 2czyA1 ASN 56 HB2 0.05 0.15 0.14 -0.04 2.88 3.19 2czyA1 ASN 56 HB3 0.01 0.03 -0.03 -0.04 2.79 2.75 2czyA1 ASN 56 HD21 0.11 0.03 0.02 -0.04 7.03 7.15 2czyA1 ASN 56 HD22 0.06 -0.01 0.00 -0.04 7.74 7.75 2czyA1 GLY 57 H -0.03 0.40 -0.50 -0.55 8.43 7.75 2czyA1 GLY 57 HA2 -0.05 0.01 0.45 -0.51 4.01 3.90 2czyA1 GLY 57 HA3 -0.08 0.10 0.31 -0.51 4.01 3.83 2czyA1 PHE 58 H 0.02 0.53 -0.06 -0.55 8.34 8.27 2czyA1 PHE 58 HA -0.19 0.01 0.42 -0.75 4.62 4.11 2czyA1 PHE 58 HB2 -0.10 0.06 0.13 -0.04 3.15 3.20 2czyA1 PHE 58 HB3 -0.22 0.10 0.14 -0.04 3.06 3.04 2czyA1 PHE 58 HD2 -0.16 0.01 -0.01 -0.04 7.28 7.07 2czyA1 PHE 58 HE2 -0.13 0.00 -0.05 -0.04 7.38 7.16 2czyA1 PHE 58 HZ 0.20 0.01 -0.05 -0.04 7.32 7.44 2czyA1 LEU 59 H -0.12 0.49 -0.16 -0.55 8.37 8.04 2czyA1 LEU 59 HA -0.28 0.00 0.41 -0.75 4.35 3.73 2czyA1 LEU 59 HB2 -0.09 0.14 0.10 -0.04 1.64 1.75 2czyA1 LEU 59 HB3 -0.09 -0.04 0.02 -0.04 1.64 1.49 2czyA1 LEU 59 HG -0.32 0.03 0.04 -0.04 1.64 1.36 2czyA1 LEU 59 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.77 2czyA1 LEU 59 HD23 -0.07 -0.01 -0.00 -0.04 0.89 0.76 2czyA1 GLU 60 H -0.09 0.42 -0.34 -0.55 8.60 8.04 2czyA1 GLU 60 HA -0.06 -0.00 0.40 -0.75 4.29 3.87 2czyA1 GLU 60 HB2 -0.05 0.20 0.20 -0.04 2.09 2.40 2czyA1 GLU 60 HB3 -0.06 0.07 0.08 -0.04 1.99 2.04 2czyA1 GLU 60 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.22 2czyA1 GLU 60 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 2czyA1 ILE 61 H -0.13 0.48 -0.17 -0.55 8.25 7.88 2czyA1 ILE 61 HA -0.06 0.02 0.39 -0.75 4.18 3.77 2czyA1 ILE 61 HB -0.25 0.10 0.18 -0.04 1.89 1.88 2czyA1 ILE 61 HG12 -0.09 -0.06 0.06 -0.04 1.49 1.37 2czyA1 ILE 61 HG13 -0.09 0.08 0.13 -0.04 1.21 1.28 2czyA1 ILE 61 HG23 -0.11 0.01 0.02 -0.04 0.93 0.80 2czyA1 ILE 61 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.63 2czyA1 MET 62 H -0.31 0.48 -0.06 -0.55 8.47 8.04 2czyA1 MET 62 HA -0.10 0.04 0.44 -0.75 4.52 4.15 2czyA1 MET 62 HB2 -0.39 0.11 0.18 -0.04 2.15 2.01 2czyA1 MET 62 HB3 -0.15 -0.01 -0.03 -0.04 2.03 1.81 2czyA1 MET 62 HG2 -0.17 -0.02 0.00 -0.04 2.63 2.40 2czyA1 MET 62 HG3 -0.17 -0.02 0.04 -0.04 2.56 2.37 2czyA1 MET 62 HE3 -0.50 -0.03 -0.02 -0.04 2.10 1.51 2czyA1 LYS 63 H -0.11 0.76 -0.01 -0.55 8.42 8.51 2czyA1 LYS 63 HA -0.02 -0.01 0.42 -0.75 4.32 3.96 2czyA1 LYS 63 HB2 -0.05 0.08 0.14 -0.04 1.87 1.99 2czyA1 LYS 63 HB3 -0.04 0.04 0.09 -0.04 1.79 1.84 2czyA1 LYS 63 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.38 2czyA1 LYS 63 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 2czyA1 LYS 63 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.58 2czyA1 LYS 63 HD3 -0.02 0.00 -0.08 -0.04 1.68 1.55 2czyA1 LYS 63 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2czyA1 LYS 63 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2czyA1 GLU 64 H -0.03 0.67 -0.26 -0.55 8.60 8.44 2czyA1 GLU 64 HA -0.01 -0.00 0.45 -0.75 4.29 3.97 2czyA1 GLU 64 HB2 -0.00 0.19 0.21 -0.04 2.09 2.44 2czyA1 GLU 64 HB3 0.00 -0.16 0.05 -0.04 1.99 1.84 2czyA1 GLU 64 HG2 -0.02 -0.07 0.07 -0.04 2.34 2.28 2czyA1 GLU 64 HG3 -0.03 -0.03 -0.04 -0.04 2.34 2.20 2czyA1 PHE 65 H 0.12 0.42 -0.34 -0.55 8.34 7.99 2czyA1 PHE 65 HA -0.04 0.03 0.53 -0.75 4.62 4.39 2czyA1 PHE 65 HB2 -0.05 0.09 0.17 -0.04 3.15 3.32 2czyA1 PHE 65 HB3 -0.05 0.10 0.16 -0.04 3.06 3.24 2czyA1 PHE 65 HD2 -0.04 0.05 -0.10 -0.04 7.28 7.15 2czyA1 PHE 65 HE2 -0.05 -0.08 -0.12 -0.04 7.38 7.09 2czyA1 PHE 65 HZ -0.06 -0.05 -0.01 -0.04 7.32 7.16 2czyA1 LYS 66 H 0.09 0.46 -0.09 -0.55 8.42 8.32 2czyA1 LYS 66 HA -0.01 0.03 0.40 -0.75 4.32 3.99 2czyA1 LYS 66 HB2 0.01 0.16 0.19 -0.04 1.87 2.19 2czyA1 LYS 66 HB3 -0.00 -0.03 -0.00 -0.04 1.79 1.71 2czyA1 LYS 66 HG2 0.04 -0.03 0.05 -0.04 1.46 1.48 2czyA1 LYS 66 HG3 0.07 0.06 0.04 -0.04 1.46 1.59 2czyA1 LYS 66 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 2czyA1 LYS 66 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2czyA1 LYS 66 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2czyA1 LYS 66 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2czyA1 SER 67 H -0.04 0.29 -0.42 -0.55 8.46 7.75 2czyA1 SER 67 HA -0.05 0.03 0.37 -0.75 4.49 4.09 2czyA1 SER 67 HB2 -0.05 0.14 0.10 -0.04 3.95 4.10 2czyA1 SER 67 HB3 -0.04 -0.04 0.06 -0.04 3.93 3.86 2czyA1 GLN 68 H -0.18 0.37 -0.67 -0.55 8.47 7.44 2czyA1 GLN 68 HA -0.30 0.08 0.27 -0.75 4.36 3.65 2czyA1 GLN 68 HB2 -0.11 0.06 -0.45 -0.04 2.15 1.61 2czyA1 GLN 68 HB3 -0.10 -0.02 0.33 -0.04 2.02 2.19 2czyA1 GLN 68 HG2 -0.12 -0.07 0.08 -0.04 2.40 2.25 2czyA1 GLN 68 HG3 -0.22 0.02 0.05 -0.04 2.39 2.20 2czyA1 GLN 68 HE21 -0.06 0.02 0.04 -0.04 6.97 6.92 2czyA1 GLN 68 HE22 -0.05 -0.05 0.01 -0.04 7.69 7.56 2czyA1 SER 69 H -0.13 0.15 -0.01 -0.55 8.46 7.92 2czyA1 SER 69 HA -0.07 0.20 0.90 -0.75 4.49 4.77 2czyA1 SER 69 HB2 -0.05 0.04 -0.12 -0.04 3.95 3.77 2czyA1 SER 69 HB3 -0.04 -0.03 0.02 -0.04 3.93 3.83 2czyA1 ILE 70 H -0.05 0.19 0.09 -0.55 8.25 7.93 2czyA1 ILE 70 HA -0.00 0.03 0.58 -0.75 4.18 4.04 2czyA1 ILE 70 HB 0.01 -0.01 0.02 -0.04 1.89 1.87 2czyA1 ILE 70 HG12 0.08 0.15 -0.19 -0.04 1.49 1.50 2czyA1 ILE 70 HG13 0.02 -0.11 0.04 -0.04 1.21 1.13 2czyA1 ILE 70 HG23 0.15 0.06 -0.20 -0.04 0.93 0.89 2czyA1 ILE 70 HD13 0.01 0.01 -0.11 -0.04 0.88 0.74 2czyA1 ASP 71 H 0.01 0.08 0.16 -0.55 8.40 8.10 2czyA1 ASP 71 HA 0.01 0.19 0.43 -0.75 4.63 4.49 2czyA1 ASP 71 HB2 0.00 0.06 0.14 -0.04 2.71 2.88 2czyA1 ASP 71 HB3 -0.00 -0.10 0.01 -0.04 2.70 2.57 2czyA1 THR 72 H -0.03 0.17 0.16 -0.55 8.28 8.02 2czyA1 THR 72 HA -0.01 0.13 0.44 -0.75 4.39 4.19 2czyA1 THR 72 HB -0.67 0.05 0.04 -0.04 4.32 3.70 2czyA1 THR 72 HG23 -0.43 0.03 0.06 -0.04 1.22 0.83 2czyA1 PRO 73 HA 0.02 0.11 0.33 -0.51 4.44 4.39 2czyA1 PRO 73 HB2 0.01 0.02 -0.06 -0.04 2.28 2.22 2czyA1 PRO 73 HB3 0.03 0.08 0.06 -0.04 2.02 2.16 2czyA1 PRO 73 HG2 0.02 0.07 0.05 -0.04 2.03 2.13 2czyA1 PRO 73 HG3 0.06 0.10 0.08 -0.04 2.03 2.23 2czyA1 PRO 73 HD2 -0.05 -0.01 0.07 -0.04 3.68 3.65 2czyA1 PRO 73 HD3 -0.21 0.15 0.18 -0.04 3.65 3.72 2czyA1 GLY 74 H 0.01 0.11 -0.84 -0.55 8.43 7.16 2czyA1 GLY 74 HA2 0.00 0.06 0.44 -0.51 4.01 3.99 2czyA1 GLY 74 HA3 0.01 0.06 0.22 -0.51 4.01 3.78 2czyA1 VAL 75 H -0.00 0.55 -0.06 -0.55 8.24 8.18 2czyA1 VAL 75 HA -0.05 0.03 0.49 -0.75 4.13 3.85 2czyA1 VAL 75 HB -0.10 0.05 0.15 -0.04 2.12 2.18 2czyA1 VAL 75 HG13 -0.11 -0.02 -0.08 -0.04 0.97 0.72 2czyA1 VAL 75 HG23 -0.11 0.04 0.02 -0.04 0.95 0.86 2czyA1 ILE 76 H 0.00 0.41 -0.05 -0.55 8.25 8.06 2czyA1 ILE 76 HA 0.06 0.06 0.39 -0.75 4.18 3.93 2czyA1 ILE 76 HB 0.06 0.03 0.01 -0.04 1.89 1.95 2czyA1 ILE 76 HG12 0.14 0.17 -0.16 -0.04 1.49 1.61 2czyA1 ILE 76 HG13 0.14 -0.08 -0.06 -0.04 1.21 1.17 2czyA1 ILE 76 HG23 0.12 0.03 -0.03 -0.04 0.93 1.00 2czyA1 ILE 76 HD13 0.02 -0.02 -0.20 -0.04 0.88 0.64 2czyA1 ARG 77 H 0.00 0.34 -0.38 -0.55 8.46 7.87 2czyA1 ARG 77 HA 0.01 0.05 0.42 -0.75 4.34 4.07 2czyA1 ARG 77 HB2 -0.00 0.07 0.21 -0.04 1.90 2.14 2czyA1 ARG 77 HB3 -0.01 -0.04 -0.03 -0.04 1.80 1.68 2czyA1 ARG 77 HG2 0.01 -0.05 0.02 -0.04 1.67 1.62 2czyA1 ARG 77 HG3 0.02 0.10 0.10 -0.04 1.67 1.85 2czyA1 ARG 77 HD2 0.02 -0.07 -0.11 -0.04 3.22 3.02 2czyA1 ARG 77 HD3 0.00 -0.04 -0.08 -0.04 3.22 3.06 2czyA1 ARG 78 H -0.04 0.48 -0.13 -0.55 8.46 8.22 2czyA1 ARG 78 HA -0.06 0.03 0.39 -0.75 4.34 3.94 2czyA1 ARG 78 HB2 -0.06 0.20 0.21 -0.04 1.90 2.21 2czyA1 ARG 78 HB3 -0.10 0.03 0.07 -0.04 1.80 1.75 2czyA1 ARG 78 HG2 -0.08 0.01 0.01 -0.04 1.67 1.58 2czyA1 ARG 78 HG3 -0.09 -0.05 0.01 -0.04 1.67 1.49 2czyA1 ARG 78 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.13 2czyA1 ARG 78 HD3 -0.04 0.05 0.04 -0.04 3.22 3.22 2czyA1 VAL 79 H -0.11 0.48 -0.21 -0.55 8.24 7.85 2czyA1 VAL 79 HA -0.33 -0.02 0.41 -0.75 4.13 3.43 2czyA1 VAL 79 HB -0.13 0.11 0.08 -0.04 2.12 2.14 2czyA1 VAL 79 HG13 -0.09 -0.02 -0.07 -0.04 0.97 0.75 2czyA1 VAL 79 HG23 -0.34 -0.02 0.04 -0.04 0.95 0.59 2czyA1 SER 80 H -0.02 0.53 -0.25 -0.55 8.46 8.17 2czyA1 SER 80 HA 0.07 0.01 0.37 -0.75 4.49 4.18 2czyA1 SER 80 HB2 0.03 0.10 0.26 -0.04 3.95 4.29 2czyA1 SER 80 HB3 0.05 -0.03 0.08 -0.04 3.93 3.98 2czyA1 GLN 81 H -0.04 0.28 -0.55 -0.55 8.47 7.61 2czyA1 GLN 81 HA 0.07 0.13 0.74 -0.75 4.36 4.54 2czyA1 GLN 81 HB2 -0.00 0.02 0.03 -0.04 2.15 2.15 2czyA1 GLN 81 HB3 -0.03 0.06 0.11 -0.04 2.02 2.11 2czyA1 GLN 81 HG2 0.01 -0.03 -0.10 -0.04 2.40 2.23 2czyA1 GLN 81 HG3 0.03 -0.02 0.08 -0.04 2.39 2.44 2czyA1 GLN 81 HE21 -0.04 -0.01 -0.00 -0.04 6.97 6.88 2czyA1 GLN 81 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 2czyA1 LEU 82 H -0.16 0.70 0.12 -0.55 8.37 8.49 2czyA1 LEU 82 HA -0.17 0.00 0.46 -0.75 4.35 3.89 2czyA1 LEU 82 HB2 -0.36 0.16 0.09 -0.04 1.64 1.49 2czyA1 LEU 82 HB3 -1.09 -0.01 0.08 -0.04 1.64 0.58 2czyA1 LEU 82 HG -0.43 -0.05 0.07 -0.04 1.64 1.19 2czyA1 LEU 82 HD13 -0.19 -0.01 -0.01 -0.04 0.93 0.68 2czyA1 LEU 82 HD23 -0.68 -0.00 -0.04 -0.04 0.89 0.13 2czyA1 PHE 83 H -0.21 0.64 -0.18 -0.55 8.34 8.03 2czyA1 PHE 83 HA 0.01 0.12 0.81 -0.75 4.62 4.81 2czyA1 PHE 83 HB2 0.03 0.11 0.15 -0.04 3.15 3.40 2czyA1 PHE 83 HB3 0.10 -0.05 0.22 -0.04 3.06 3.28 2czyA1 PHE 83 HD2 0.11 0.06 -0.13 -0.04 7.28 7.27 2czyA1 PHE 83 HE2 -0.22 0.01 -0.08 -0.04 7.38 7.04 2czyA1 PHE 83 HZ -0.60 -0.01 -0.05 -0.04 7.32 6.62 2czyA1 HIS 84 H -0.22 0.38 -0.55 -0.55 8.41 7.47 2czyA1 HIS 84 HA 0.06 0.21 0.43 -0.75 4.63 4.58 2czyA1 HIS 84 HB2 0.02 -0.04 0.06 -0.04 3.26 3.26 2czyA1 HIS 84 HB3 0.02 0.14 0.15 -0.04 3.20 3.46 2czyA1 HIS 84 HD2 -0.00 -0.02 -0.21 -0.04 6.97 6.68 2czyA1 HIS 84 HE1 0.01 -0.04 0.05 -0.04 7.75 7.72 2czyA1 GLU 85 H -0.45 0.11 -0.25 -0.55 8.60 7.47 2czyA1 GLU 85 HA 0.00 0.23 0.81 -0.75 4.29 4.58 2czyA1 GLU 85 HB2 0.03 -0.01 0.01 -0.04 2.09 2.08 2czyA1 GLU 85 HB3 -0.33 0.00 0.10 -0.04 1.99 1.72 2czyA1 GLU 85 HG2 -0.05 -0.01 0.12 -0.04 2.34 2.37 2czyA1 GLU 85 HG3 0.06 0.02 0.02 -0.04 2.34 2.40 2czyA1 HIS 86 H 0.06 0.43 -0.67 -0.55 8.41 7.69 2czyA1 HIS 86 HA -0.04 0.20 0.80 -0.75 4.63 4.83 2czyA1 HIS 86 HB2 0.08 -0.01 0.07 -0.04 3.26 3.35 2czyA1 HIS 86 HB3 -0.17 -0.15 0.04 -0.04 3.20 2.88 2czyA1 HIS 86 HD2 -0.12 -0.03 0.15 -0.04 6.97 6.93 2czyA1 HIS 86 HE1 -0.80 0.03 -0.04 -0.04 7.75 6.90 2czyA1 PRO 87 HA 0.07 0.18 0.44 -0.51 4.44 4.63 2czyA1 PRO 87 HB2 0.04 0.04 -0.03 -0.04 2.28 2.29 2czyA1 PRO 87 HB3 0.05 0.11 0.07 -0.04 2.02 2.20 2czyA1 PRO 87 HG2 0.03 -0.08 0.13 -0.04 2.03 2.07 2czyA1 PRO 87 HG3 0.03 0.12 0.05 -0.04 2.03 2.19 2czyA1 PRO 87 HD2 0.09 0.14 0.17 -0.04 3.68 4.04 2czyA1 PRO 87 HD3 0.05 0.23 -0.08 -0.04 3.65 3.80 2czyA1 ASP 88 H 0.01 0.22 -0.01 -0.55 8.40 8.08 2czyA1 ASP 88 HA 0.02 0.08 0.33 -0.75 4.63 4.30 2czyA1 ASP 88 HB2 -0.03 0.03 0.10 -0.04 2.71 2.77 2czyA1 ASP 88 HB3 -0.10 0.04 -0.03 -0.04 2.70 2.57 2czyA1 LEU 89 H -0.06 0.08 -0.93 -0.55 8.37 6.92 2czyA1 LEU 89 HA -0.20 0.12 0.61 -0.75 4.35 4.13 2czyA1 LEU 89 HB2 -0.32 0.13 0.09 -0.04 1.64 1.50 2czyA1 LEU 89 HB3 -1.29 0.05 -0.04 -0.04 1.64 0.31 2czyA1 LEU 89 HG -0.60 -0.05 -0.13 -0.04 1.64 0.82 2czyA1 LEU 89 HD13 -0.70 0.01 -0.04 -0.04 0.93 0.16 2czyA1 LEU 89 HD23 -1.39 0.00 -0.05 -0.04 0.89 -0.58 2czyA1 ILE 90 H 0.08 0.50 0.14 -0.55 8.25 8.42 2czyA1 ILE 90 HA 0.26 0.03 0.36 -0.75 4.18 4.07 2czyA1 ILE 90 HB 0.20 0.15 0.12 -0.04 1.89 2.33 2czyA1 ILE 90 HG12 0.14 -0.04 -0.16 -0.04 1.49 1.39 2czyA1 ILE 90 HG13 0.18 -0.07 0.01 -0.04 1.21 1.29 2czyA1 ILE 90 HG23 0.11 0.00 0.08 -0.04 0.93 1.08 2czyA1 ILE 90 HD13 0.11 0.03 -0.05 -0.04 0.88 0.93 2czyA1 VAL 91 H 0.10 0.58 -0.33 -0.55 8.24 8.03 2czyA1 VAL 91 HA 0.10 0.09 0.48 -0.75 4.13 4.05 2czyA1 VAL 91 HB 0.07 -0.03 0.01 -0.04 2.12 2.12 2czyA1 VAL 91 HG13 0.06 -0.02 -0.11 -0.04 0.97 0.86 2czyA1 VAL 91 HG23 0.06 -0.05 -0.09 -0.04 0.95 0.83 2czyA1 GLY 92 H 0.14 0.32 -0.28 -0.55 8.43 8.06 2czyA1 GLY 92 HA2 0.17 0.01 0.35 -0.51 4.01 4.03 2czyA1 GLY 92 HA3 0.27 0.10 0.34 -0.51 4.01 4.21 2czyA1 PHE 93 H 0.24 0.47 -0.36 -0.55 8.34 8.14 2czyA1 PHE 93 HA -0.43 0.05 0.47 -0.75 4.62 3.95 2czyA1 PHE 93 HB2 -0.02 0.02 0.04 -0.04 3.15 3.14 2czyA1 PHE 93 HB3 0.07 0.11 0.00 -0.04 3.06 3.20 2czyA1 PHE 93 HD2 -0.12 0.03 -0.11 -0.04 7.28 7.03 2czyA1 PHE 93 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.20 2czyA1 PHE 93 HZ -0.12 -0.02 -0.07 -0.04 7.32 7.07 2czyA1 ASN 94 H 0.20 0.29 -0.36 -0.55 8.53 8.12 2czyA1 ASN 94 HA 0.10 -0.00 0.44 -0.75 4.76 4.54 2czyA1 ASN 94 HB2 0.14 0.28 0.29 -0.04 2.88 3.54 2czyA1 ASN 94 HB3 0.08 0.02 0.04 -0.04 2.79 2.89 2czyA1 ASN 94 HD21 0.05 0.09 0.12 -0.04 7.03 7.25 2czyA1 ASN 94 HD22 0.06 -0.12 0.07 -0.04 7.74 7.71 2czyA1 ALA 95 H 0.13 0.35 -0.48 -0.55 8.40 7.85 2czyA1 ALA 95 HA -0.02 0.04 0.37 -0.75 4.34 3.98 2czyA1 ALA 95 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 2czyA1 PHE 96 H 0.14 0.34 -0.69 -0.55 8.34 7.58 2czyA1 PHE 96 HA -0.17 0.07 0.78 -0.75 4.62 4.55 2czyA1 PHE 96 HB2 -0.65 0.19 0.13 -0.04 3.15 2.77 2czyA1 PHE 96 HB3 -0.33 -0.09 0.00 -0.04 3.06 2.60 2czyA1 PHE 96 HD2 -0.22 0.03 -0.02 -0.04 7.28 7.04 2czyA1 PHE 96 HE2 -0.12 0.01 -0.09 -0.04 7.38 7.14 2czyA1 PHE 96 HZ -0.08 -0.06 -0.22 -0.04 7.32 6.92 2czyA1 LEU 97 H -0.12 0.20 0.04 -0.55 8.37 7.94 2czyA1 LEU 97 HA -0.05 -0.02 0.51 -0.75 4.35 4.04 2czyA1 LEU 97 HB2 0.02 -0.01 0.15 -0.04 1.64 1.76 2czyA1 LEU 97 HB3 0.06 0.30 0.15 -0.04 1.64 2.11 2czyA1 LEU 97 HG -0.33 0.09 0.04 -0.04 1.64 1.39 2czyA1 LEU 97 HD13 0.25 0.02 -0.09 -0.04 0.93 1.06 2czyA1 LEU 97 HD23 -0.12 -0.03 -0.04 -0.04 0.89 0.66 2czyA1 PRO 98 HA -0.02 0.15 0.40 -0.51 4.44 4.46 2czyA1 PRO 98 HB2 -0.03 -0.19 0.12 -0.04 2.28 2.14 2czyA1 PRO 98 HB3 -0.01 0.10 0.13 -0.04 2.02 2.20 2czyA1 PRO 98 HG2 0.04 -0.21 0.04 -0.04 2.03 1.85 2czyA1 PRO 98 HG3 0.06 0.07 0.10 -0.04 2.03 2.21 2czyA1 PRO 98 HD2 0.10 0.11 0.23 -0.04 3.68 4.07 2czyA1 PRO 98 HD3 0.02 0.22 0.25 -0.04 3.65 4.10 2czyA1 LEU 99 H -0.03 0.12 0.11 -0.55 8.37 8.03 2czyA1 LEU 99 HA -0.01 0.14 0.29 -0.75 4.35 4.01 2czyA1 LEU 99 HB2 -0.03 -0.00 0.13 -0.04 1.64 1.70 2czyA1 LEU 99 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.53 2czyA1 LEU 99 HG -0.02 0.03 0.06 -0.04 1.64 1.67 2czyA1 LEU 99 HD13 -0.01 0.01 0.01 -0.04 0.93 0.89 2czyA1 LEU 99 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2czyA1 GLY 100 H -0.09 -0.03 -0.34 -0.55 8.43 7.42 2czyA1 GLY 100 HA2 -0.19 0.05 0.35 -0.51 4.01 3.72 2czyA1 GLY 100 HA3 -0.36 -0.02 0.25 -0.51 4.01 3.37 2czyA1 TYR 101 H -0.09 0.07 -0.20 -0.55 8.29 7.52 2czyA1 TYR 101 HA 0.03 0.14 0.84 -0.75 4.56 4.82 2czyA1 TYR 101 HB2 0.02 0.00 0.17 -0.04 3.06 3.21 2czyA1 TYR 101 HB3 0.03 -0.00 0.02 -0.04 2.98 2.99 2czyA1 TYR 101 HD2 0.03 0.05 -0.00 -0.04 7.15 7.19 2czyA1 TYR 101 HE2 0.04 0.01 -0.00 -0.04 6.85 6.86 2czyA1 ARG 102 H 0.08 0.18 -0.07 -0.55 8.46 8.10 2czyA1 ARG 102 HA 0.08 0.23 0.54 -0.75 4.34 4.43 2czyA1 ARG 102 HB2 0.04 0.00 0.02 -0.04 1.90 1.92 2czyA1 ARG 102 HB3 0.05 0.00 0.05 -0.04 1.80 1.86 2czyA1 ARG 102 HG2 0.03 -0.02 -0.00 -0.04 1.67 1.64 2czyA1 ARG 102 HG3 0.02 0.14 -0.15 -0.04 1.67 1.64 2czyA1 ARG 102 HD2 0.01 0.16 0.03 -0.04 3.22 3.38 2czyA1 ARG 102 HD3 0.02 -0.05 -0.00 -0.04 3.22 3.14 2czyA1 ILE 103 H 0.08 0.17 0.13 -0.55 8.25 8.08 2czyA1 ILE 103 HA 0.10 0.13 0.88 -0.75 4.18 4.54 2czyA1 ILE 103 HB 0.11 -0.01 0.04 -0.04 1.89 1.99 2czyA1 ILE 103 HG12 0.20 0.01 -0.15 -0.04 1.49 1.51 2czyA1 ILE 103 HG13 0.14 -0.02 -0.03 -0.04 1.21 1.26 2czyA1 ILE 103 HG23 0.12 0.01 0.01 -0.04 0.93 1.03 2czyA1 ILE 103 HD13 0.29 0.02 -0.07 -0.04 0.88 1.08 2czyA1 ASP 104 H 0.07 0.17 0.13 -0.55 8.40 8.22 2czyA1 ASP 104 HA 0.05 0.18 0.87 -0.75 4.63 4.97 2czyA1 ASP 104 HB2 0.05 0.00 0.04 -0.04 2.71 2.76 2czyA1 ASP 104 HB3 0.04 -0.02 -0.05 -0.04 2.70 2.63 2czyA1 ILE 105 H 0.04 0.12 0.02 -0.55 8.25 7.88 2czyA1 ILE 105 HA 0.06 0.31 0.91 -0.75 4.18 4.70 2czyA1 ILE 105 HB 0.05 0.03 0.05 -0.04 1.89 1.98 2czyA1 ILE 105 HG12 0.04 0.02 0.02 -0.04 1.49 1.53 2czyA1 ILE 105 HG13 0.04 -0.05 0.14 -0.04 1.21 1.30 2czyA1 ILE 105 HG23 0.07 0.01 -0.20 -0.04 0.93 0.77 2czyA1 ILE 105 HD13 0.03 -0.00 0.02 -0.04 0.88 0.89 2czyA1 PRO 106 HA 0.02 -0.04 0.35 -0.51 4.44 4.27 2czyA1 PRO 106 HB2 0.02 0.04 0.09 -0.04 2.28 2.39 2czyA1 PRO 106 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 2czyA1 PRO 106 HG2 0.02 0.06 -0.00 -0.04 2.03 2.07 2czyA1 PRO 106 HG3 0.03 -0.02 -0.03 -0.04 2.03 1.97 2czyA1 PRO 106 HD2 0.04 0.21 0.08 -0.04 3.68 3.98 2czyA1 PRO 106 HD3 0.04 0.10 -0.56 -0.04 3.65 3.19 2czyA1 LYS 107 H 0.02 0.08 0.16 -0.55 8.42 8.13 2czyA1 LYS 107 HA 0.02 0.15 0.22 -0.75 4.32 3.95 2czyA1 LYS 107 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 2czyA1 LYS 107 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 2czyA1 LYS 107 HG2 0.01 -0.02 0.05 -0.04 1.46 1.45 2czyA1 LYS 107 HG3 0.01 0.04 0.06 -0.04 1.46 1.54 2czyA1 LYS 107 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2czyA1 LYS 107 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2czyA1 LYS 107 HE2 0.02 0.05 0.02 -0.04 2.99 3.03 2czyA1 LYS 107 HE3 0.02 0.00 0.03 -0.04 2.99 2.99