============================================================================= 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 -0.508 15.862 1.282 -99.200 -91.000 TYR 10 0.840 -2.282 2.078 -4.480 -99.200 -91.000 PHE 18 1.000 -6.587 -6.284 -6.319 -99.200 -91.000 TYR 25 0.840 -10.963 -2.358 0.515 -99.200 -91.000 PHE 28 1.000 -2.909 -1.283 0.324 -99.200 -91.000 PHE 35 1.000 4.582 2.307 8.276 -99.200 -91.000 PHE 53 1.000 -2.034 -4.907 -4.212 -99.200 -91.000 HIS 54 0.900 -0.156 -13.096 -6.579 -99.200 -91.000 HIS 56 0.900 -3.895 -6.787 -10.423 -99.200 -91.000 PHE 63 1.000 2.526 0.540 -0.668 -99.200 -91.000 PHE 66 1.000 1.467 7.005 -2.874 -99.200 -91.000 TYR 71 0.840 14.038 1.356 3.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2czyA16 PRO 31 HA -0.02 0.03 0.20 -0.51 4.44 4.13 2czyA16 PRO 31 HB2 0.07 -0.24 -0.01 -0.04 2.28 2.05 2czyA16 PRO 31 HB3 0.01 0.05 0.09 -0.04 2.02 2.14 2czyA16 PRO 31 HG2 0.06 -0.02 0.03 -0.04 2.03 2.06 2czyA16 PRO 31 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 2czyA16 PRO 31 HD2 0.04 -0.07 0.06 -0.04 3.68 3.67 2czyA16 PRO 31 HD3 0.02 0.05 0.04 -0.04 3.65 3.72 2czyA16 VAL 32 H -0.07 0.18 0.09 -0.55 8.24 7.89 2czyA16 VAL 32 HA -0.07 0.17 0.69 -0.75 4.13 4.17 2czyA16 VAL 32 HB -0.23 -0.01 0.10 -0.04 2.12 1.93 2czyA16 VAL 32 HG13 -0.18 0.00 -0.06 -0.04 0.97 0.68 2czyA16 VAL 32 HG23 -0.88 0.04 0.00 -0.04 0.95 0.08 2czyA16 HIS 33 H 0.11 -0.00 -0.50 -0.55 8.41 7.48 2czyA16 HIS 33 HA 0.07 0.20 0.36 -0.75 4.63 4.50 2czyA16 HIS 33 HB2 0.02 0.04 0.08 -0.04 3.26 3.36 2czyA16 HIS 33 HB3 0.04 -0.10 0.11 -0.04 3.20 3.20 2czyA16 HIS 33 HD2 0.02 0.03 0.03 -0.04 6.97 7.00 2czyA16 HIS 33 HE1 0.03 0.06 0.03 -0.04 7.75 7.82 2czyA16 VAL 34 H 0.19 0.20 0.14 -0.55 8.24 8.21 2czyA16 VAL 34 HA 0.13 0.11 0.36 -0.75 4.13 3.98 2czyA16 VAL 34 HB -0.02 0.01 0.04 -0.04 2.12 2.10 2czyA16 VAL 34 HG13 0.03 0.01 0.02 -0.04 0.97 1.00 2czyA16 VAL 34 HG23 -0.05 0.03 0.09 -0.04 0.95 0.98 2czyA16 GLU 35 H 0.10 0.01 -0.61 -0.55 8.60 7.56 2czyA16 GLU 35 HA 0.06 0.06 0.38 -0.75 4.29 4.04 2czyA16 GLU 35 HB2 0.08 0.00 0.01 -0.04 2.09 2.14 2czyA16 GLU 35 HB3 0.06 0.08 -0.03 -0.04 1.99 2.05 2czyA16 GLU 35 HG2 0.03 -0.07 -0.01 -0.04 2.34 2.25 2czyA16 GLU 35 HG3 0.04 0.02 0.00 -0.04 2.34 2.36 2czyA16 ASP 36 H 0.15 0.28 -0.24 -0.55 8.40 8.04 2czyA16 ASP 36 HA 0.15 0.04 0.48 -0.75 4.63 4.55 2czyA16 ASP 36 HB2 0.08 0.19 0.23 -0.04 2.71 3.18 2czyA16 ASP 36 HB3 0.27 0.19 0.03 -0.04 2.70 3.15 2czyA16 ALA 37 H 0.22 0.35 -0.32 -0.55 8.40 8.10 2czyA16 ALA 37 HA 0.02 0.10 0.46 -0.75 4.34 4.16 2czyA16 ALA 37 HB3 0.08 0.02 0.03 -0.04 1.41 1.50 2czyA16 LEU 38 H 0.11 0.74 -0.09 -0.55 8.37 8.59 2czyA16 LEU 38 HA 0.08 0.02 0.42 -0.75 4.35 4.12 2czyA16 LEU 38 HB2 0.07 0.11 0.21 -0.04 1.64 1.99 2czyA16 LEU 38 HB3 0.05 -0.04 -0.02 -0.04 1.64 1.60 2czyA16 LEU 38 HG 0.06 0.03 0.07 -0.04 1.64 1.75 2czyA16 LEU 38 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 2czyA16 LEU 38 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 2czyA16 THR 39 H 0.10 0.49 -0.10 -0.55 8.28 8.22 2czyA16 THR 39 HA 0.06 0.01 0.38 -0.75 4.39 4.09 2czyA16 THR 39 HB 0.08 0.09 0.15 -0.04 4.32 4.59 2czyA16 THR 39 HG23 0.14 0.04 -0.01 -0.04 1.22 1.36 2czyA16 TYR 40 H 0.22 0.41 -0.38 -0.55 8.29 8.00 2czyA16 TYR 40 HA 0.02 0.01 0.36 -0.75 4.56 4.19 2czyA16 TYR 40 HB2 0.09 0.16 0.14 -0.04 3.06 3.41 2czyA16 TYR 40 HB3 0.00 0.13 0.14 -0.04 2.98 3.21 2czyA16 TYR 40 HD2 0.04 0.01 -0.04 -0.04 7.15 7.12 2czyA16 TYR 40 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.78 2czyA16 LEU 41 H 0.12 0.52 -0.19 -0.55 8.37 8.28 2czyA16 LEU 41 HA -0.11 0.01 0.40 -0.75 4.35 3.90 2czyA16 LEU 41 HB2 0.08 0.19 0.17 -0.04 1.64 2.05 2czyA16 LEU 41 HB3 0.11 -0.06 -0.00 -0.04 1.64 1.65 2czyA16 LEU 41 HG 0.21 0.04 0.05 -0.04 1.64 1.90 2czyA16 LEU 41 HD13 0.10 0.00 -0.02 -0.04 0.93 0.97 2czyA16 LEU 41 HD23 0.21 -0.02 -0.01 -0.04 0.89 1.04 2czyA16 ASP 42 H 0.01 0.45 -0.33 -0.55 8.40 7.98 2czyA16 ASP 42 HA -0.02 0.01 0.46 -0.75 4.63 4.33 2czyA16 ASP 42 HB2 0.01 0.18 0.21 -0.04 2.71 3.07 2czyA16 ASP 42 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.62 2czyA16 GLN 43 H -0.08 0.53 -0.21 -0.55 8.47 8.16 2czyA16 GLN 43 HA -0.06 0.04 0.58 -0.75 4.36 4.17 2czyA16 GLN 43 HB2 -0.04 0.13 0.12 -0.04 2.15 2.32 2czyA16 GLN 43 HB3 -0.15 0.04 -0.02 -0.04 2.02 1.85 2czyA16 GLN 43 HG2 -0.05 -0.06 0.09 -0.04 2.40 2.35 2czyA16 GLN 43 HG3 -0.01 -0.00 0.01 -0.04 2.39 2.34 2czyA16 GLN 43 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2czyA16 GLN 43 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2czyA16 VAL 44 H -0.26 0.41 -0.21 -0.55 8.24 7.62 2czyA16 VAL 44 HA -0.32 0.06 0.49 -0.75 4.13 3.60 2czyA16 VAL 44 HB -0.30 0.08 0.07 -0.04 2.12 1.92 2czyA16 VAL 44 HG13 -0.68 -0.02 -0.05 -0.04 0.97 0.18 2czyA16 VAL 44 HG23 -1.09 -0.02 -0.07 -0.04 0.95 -0.27 2czyA16 LYS 45 H -0.09 0.38 -0.26 -0.55 8.42 7.89 2czyA16 LYS 45 HA -0.19 0.10 0.43 -0.75 4.32 3.91 2czyA16 LYS 45 HB2 -0.12 0.07 0.08 -0.04 1.87 1.86 2czyA16 LYS 45 HB3 -0.10 0.04 0.11 -0.04 1.79 1.80 2czyA16 LYS 45 HG2 -0.20 -0.02 -0.04 -0.04 1.46 1.16 2czyA16 LYS 45 HG3 -0.21 -0.01 -0.21 -0.04 1.46 1.00 2czyA16 LYS 45 HD2 -1.40 -0.00 -0.01 -0.04 1.69 0.24 2czyA16 LYS 45 HD3 -0.76 -0.03 -0.02 -0.04 1.68 0.84 2czyA16 LYS 45 HE2 -0.28 -0.03 -0.04 -0.04 2.99 2.60 2czyA16 LYS 45 HE3 -0.66 0.01 -0.01 -0.04 2.99 2.29 2czyA16 ILE 46 H -0.06 0.42 -0.11 -0.55 8.25 7.94 2czyA16 ILE 46 HA -0.05 0.05 0.40 -0.75 4.18 3.82 2czyA16 ILE 46 HB -0.04 0.02 0.13 -0.04 1.89 1.96 2czyA16 ILE 46 HG12 -0.04 -0.07 0.06 -0.04 1.49 1.40 2czyA16 ILE 46 HG13 -0.05 0.07 0.19 -0.04 1.21 1.38 2czyA16 ILE 46 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.81 2czyA16 ILE 46 HD13 -0.03 -0.04 0.01 -0.04 0.88 0.77 2czyA16 ARG 47 H -0.02 0.38 -0.24 -0.55 8.46 8.03 2czyA16 ARG 47 HA -0.11 0.03 0.41 -0.75 4.34 3.91 2czyA16 ARG 47 HB2 0.04 0.26 0.16 -0.04 1.90 2.32 2czyA16 ARG 47 HB3 -0.38 -0.05 -0.02 -0.04 1.80 1.32 2czyA16 ARG 47 HG2 -0.08 -0.05 0.05 -0.04 1.67 1.55 2czyA16 ARG 47 HG3 -0.06 -0.06 0.06 -0.04 1.67 1.57 2czyA16 ARG 47 HD2 -0.10 0.25 0.01 -0.04 3.22 3.34 2czyA16 ARG 47 HD3 -0.11 -0.08 -0.02 -0.04 3.22 2.96 2czyA16 PHE 48 H 0.19 0.21 -0.80 -0.55 8.34 7.39 2czyA16 PHE 48 HA -0.05 0.13 0.84 -0.75 4.62 4.78 2czyA16 PHE 48 HB2 -0.05 0.29 0.17 -0.04 3.15 3.52 2czyA16 PHE 48 HB3 0.01 -0.12 0.20 -0.04 3.06 3.11 2czyA16 PHE 48 HD2 -0.10 -0.03 -0.03 -0.04 7.28 7.08 2czyA16 PHE 48 HE2 -0.29 0.01 -0.03 -0.04 7.38 7.03 2czyA16 PHE 48 HZ -0.56 -0.05 -0.05 -0.04 7.32 6.62 2czyA16 GLY 49 H -0.03 0.35 -0.39 -0.55 8.43 7.81 2czyA16 GLY 49 HA2 -0.07 0.10 0.49 -0.51 4.01 4.02 2czyA16 GLY 49 HA3 -0.05 0.03 0.34 -0.51 4.01 3.82 2czyA16 SER 50 H -0.02 0.15 -0.25 -0.55 8.46 7.79 2czyA16 SER 50 HA -0.00 0.20 0.80 -0.75 4.49 4.73 2czyA16 SER 50 HB2 -0.01 -0.01 0.21 -0.04 3.95 4.10 2czyA16 SER 50 HB3 -0.02 0.01 0.03 -0.04 3.93 3.92 2czyA16 ASP 51 H 0.05 0.39 -0.71 -0.55 8.40 7.58 2czyA16 ASP 51 HA 0.07 0.18 0.81 -0.75 4.63 4.94 2czyA16 ASP 51 HB2 0.07 0.08 -0.14 -0.04 2.71 2.67 2czyA16 ASP 51 HB3 0.25 0.04 0.20 -0.04 2.70 3.15 2czyA16 PRO 52 HA 0.12 0.11 0.39 -0.51 4.44 4.55 2czyA16 PRO 52 HB2 0.06 0.02 -0.01 -0.04 2.28 2.30 2czyA16 PRO 52 HB3 0.07 0.05 0.10 -0.04 2.02 2.20 2czyA16 PRO 52 HG2 0.03 0.05 0.03 -0.04 2.03 2.11 2czyA16 PRO 52 HG3 0.03 0.12 0.05 -0.04 2.03 2.19 2czyA16 PRO 52 HD2 0.05 0.12 0.04 -0.04 3.68 3.84 2czyA16 PRO 52 HD3 0.04 0.15 -0.31 -0.04 3.65 3.48 2czyA16 ALA 53 H 0.08 0.13 -0.43 -0.55 8.40 7.63 2czyA16 ALA 53 HA 0.06 0.08 0.38 -0.75 4.34 4.10 2czyA16 ALA 53 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 2czyA16 THR 54 H 0.15 0.26 -0.10 -0.55 8.28 8.03 2czyA16 THR 54 HA 0.05 0.06 0.47 -0.75 4.39 4.21 2czyA16 THR 54 HB 0.30 0.14 0.18 -0.04 4.32 4.89 2czyA16 THR 54 HG23 -0.16 0.01 -0.01 -0.04 1.22 1.03 2czyA16 TYR 55 H 0.21 0.38 -0.10 -0.55 8.29 8.23 2czyA16 TYR 55 HA -0.00 0.04 0.39 -0.75 4.56 4.24 2czyA16 TYR 55 HB2 0.03 0.14 0.10 -0.04 3.06 3.30 2czyA16 TYR 55 HB3 0.03 0.03 0.13 -0.04 2.98 3.12 2czyA16 TYR 55 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.06 2czyA16 TYR 55 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 2czyA16 ASN 56 H 0.13 0.69 -0.06 -0.55 8.53 8.75 2czyA16 ASN 56 HA -0.07 -0.01 0.40 -0.75 4.76 4.34 2czyA16 ASN 56 HB2 0.06 0.23 0.17 -0.04 2.88 3.30 2czyA16 ASN 56 HB3 0.01 0.03 -0.02 -0.04 2.79 2.77 2czyA16 ASN 56 HD21 -0.03 -0.03 0.09 -0.04 7.03 7.01 2czyA16 ASN 56 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 2czyA16 GLY 57 H 0.01 0.39 -0.44 -0.55 8.43 7.84 2czyA16 GLY 57 HA2 -0.04 0.01 0.46 -0.51 4.01 3.93 2czyA16 GLY 57 HA3 -0.03 0.10 0.33 -0.51 4.01 3.90 2czyA16 PHE 58 H 0.04 0.67 0.02 -0.55 8.34 8.51 2czyA16 PHE 58 HA -0.21 0.01 0.38 -0.75 4.62 4.05 2czyA16 PHE 58 HB2 -0.17 0.06 0.12 -0.04 3.15 3.12 2czyA16 PHE 58 HB3 -0.19 0.07 0.13 -0.04 3.06 3.03 2czyA16 PHE 58 HD2 -0.22 -0.00 -0.04 -0.04 7.28 6.98 2czyA16 PHE 58 HE2 -0.28 -0.00 -0.05 -0.04 7.38 7.01 2czyA16 PHE 58 HZ 0.26 0.02 -0.05 -0.04 7.32 7.51 2czyA16 LEU 59 H -0.13 0.57 -0.17 -0.55 8.37 8.10 2czyA16 LEU 59 HA -0.27 0.01 0.41 -0.75 4.35 3.75 2czyA16 LEU 59 HB2 -0.20 0.12 0.14 -0.04 1.64 1.66 2czyA16 LEU 59 HB3 -0.16 -0.05 -0.01 -0.04 1.64 1.38 2czyA16 LEU 59 HG -0.44 0.02 0.05 -0.04 1.64 1.22 2czyA16 LEU 59 HD13 -0.59 0.01 -0.10 -0.04 0.93 0.20 2czyA16 LEU 59 HD23 -0.17 -0.02 0.00 -0.04 0.89 0.67 2czyA16 GLU 60 H -0.12 0.53 -0.24 -0.55 8.60 8.23 2czyA16 GLU 60 HA -0.08 -0.03 0.39 -0.75 4.29 3.82 2czyA16 GLU 60 HB2 -0.06 0.20 0.22 -0.04 2.09 2.41 2czyA16 GLU 60 HB3 -0.07 0.12 0.13 -0.04 1.99 2.13 2czyA16 GLU 60 HG2 -0.04 -0.07 0.00 -0.04 2.34 2.18 2czyA16 GLU 60 HG3 -0.04 -0.03 0.06 -0.04 2.34 2.29 2czyA16 ILE 61 H -0.17 0.48 -0.31 -0.55 8.25 7.71 2czyA16 ILE 61 HA -0.07 -0.00 0.46 -0.75 4.18 3.81 2czyA16 ILE 61 HB -0.31 0.17 0.12 -0.04 1.89 1.82 2czyA16 ILE 61 HG12 -0.09 -0.07 0.03 -0.04 1.49 1.33 2czyA16 ILE 61 HG13 -0.11 0.17 0.10 -0.04 1.21 1.33 2czyA16 ILE 61 HG23 -0.10 -0.01 0.04 -0.04 0.93 0.82 2czyA16 ILE 61 HD13 -0.13 -0.04 -0.08 -0.04 0.88 0.60 2czyA16 MET 62 H -0.28 0.41 -0.22 -0.55 8.47 7.83 2czyA16 MET 62 HA -0.15 0.04 0.50 -0.75 4.52 4.16 2czyA16 MET 62 HB2 -0.22 0.14 0.25 -0.04 2.15 2.28 2czyA16 MET 62 HB3 -0.14 -0.06 0.03 -0.04 2.03 1.82 2czyA16 MET 62 HG2 -0.80 0.28 0.06 -0.04 2.63 2.13 2czyA16 MET 62 HG3 -0.40 -0.05 -0.01 -0.04 2.56 2.06 2czyA16 MET 62 HE3 -0.64 0.01 -0.08 -0.04 2.10 1.35 2czyA16 LYS 63 H -0.09 0.65 0.03 -0.55 8.42 8.45 2czyA16 LYS 63 HA -0.02 0.03 0.43 -0.75 4.32 4.01 2czyA16 LYS 63 HB2 -0.04 0.07 0.07 -0.04 1.87 1.93 2czyA16 LYS 63 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.74 2czyA16 LYS 63 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.34 2czyA16 LYS 63 HG3 -0.08 0.29 0.08 -0.04 1.46 1.71 2czyA16 LYS 63 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.58 2czyA16 LYS 63 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 2czyA16 LYS 63 HE2 -0.09 0.02 -0.35 -0.04 2.99 2.52 2czyA16 LYS 63 HE3 -0.06 -0.00 -0.16 -0.04 2.99 2.73 2czyA16 GLU 64 H -0.03 0.48 -0.25 -0.55 8.60 8.25 2czyA16 GLU 64 HA -0.01 0.03 0.38 -0.75 4.29 3.93 2czyA16 GLU 64 HB2 -0.01 0.14 0.19 -0.04 2.09 2.38 2czyA16 GLU 64 HB3 0.01 -0.12 -0.01 -0.04 1.99 1.82 2czyA16 GLU 64 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 2czyA16 GLU 64 HG3 -0.03 0.19 0.08 -0.04 2.34 2.55 2czyA16 PHE 65 H 0.13 0.46 -0.26 -0.55 8.34 8.11 2czyA16 PHE 65 HA -0.04 0.05 0.43 -0.75 4.62 4.32 2czyA16 PHE 65 HB2 -0.05 0.15 0.19 -0.04 3.15 3.39 2czyA16 PHE 65 HB3 -0.04 0.05 0.16 -0.04 3.06 3.18 2czyA16 PHE 65 HD2 -0.02 0.01 -0.11 -0.04 7.28 7.12 2czyA16 PHE 65 HE2 -0.02 -0.07 -0.11 -0.04 7.38 7.13 2czyA16 PHE 65 HZ -0.02 -0.05 -0.00 -0.04 7.32 7.21 2czyA16 LYS 66 H 0.13 0.46 -0.06 -0.55 8.42 8.39 2czyA16 LYS 66 HA 0.03 0.02 0.41 -0.75 4.32 4.02 2czyA16 LYS 66 HB2 0.06 0.00 0.14 -0.04 1.87 2.03 2czyA16 LYS 66 HB3 0.02 0.08 0.10 -0.04 1.79 1.95 2czyA16 LYS 66 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 2czyA16 LYS 66 HG3 0.03 -0.04 0.05 -0.04 1.46 1.46 2czyA16 LYS 66 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 2czyA16 LYS 66 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2czyA16 LYS 66 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 2czyA16 LYS 66 HE3 -0.00 0.07 -0.04 -0.04 2.99 2.98 2czyA16 SER 67 H -0.01 0.44 -0.38 -0.55 8.46 7.96 2czyA16 SER 67 HA -0.03 -0.01 0.38 -0.75 4.49 4.08 2czyA16 SER 67 HB2 -0.03 0.06 0.11 -0.04 3.95 4.05 2czyA16 SER 67 HB3 -0.03 -0.08 0.06 -0.04 3.93 3.84 2czyA16 GLN 68 H -0.12 0.38 -0.63 -0.55 8.47 7.56 2czyA16 GLN 68 HA -0.20 0.07 0.31 -0.75 4.36 3.78 2czyA16 GLN 68 HB2 -0.09 0.04 -0.22 -0.04 2.15 1.84 2czyA16 GLN 68 HB3 -0.07 0.12 0.35 -0.04 2.02 2.39 2czyA16 GLN 68 HG2 -0.07 -0.06 0.10 -0.04 2.40 2.33 2czyA16 GLN 68 HG3 -0.12 -0.03 0.08 -0.04 2.39 2.29 2czyA16 GLN 68 HE21 -0.22 0.14 0.06 -0.04 6.97 6.91 2czyA16 GLN 68 HE22 -0.14 -0.08 0.02 -0.04 7.69 7.46 2czyA16 SER 69 H -0.10 0.25 0.07 -0.55 8.46 8.14 2czyA16 SER 69 HA -0.05 0.20 0.91 -0.75 4.49 4.79 2czyA16 SER 69 HB2 -0.04 0.05 -0.14 -0.04 3.95 3.78 2czyA16 SER 69 HB3 -0.03 -0.06 -0.03 -0.04 3.93 3.76 2czyA16 ILE 70 H -0.06 0.15 0.05 -0.55 8.25 7.84 2czyA16 ILE 70 HA -0.02 0.12 0.76 -0.75 4.18 4.28 2czyA16 ILE 70 HB 0.00 -0.01 -0.02 -0.04 1.89 1.83 2czyA16 ILE 70 HG12 0.07 0.28 -0.12 -0.04 1.49 1.68 2czyA16 ILE 70 HG13 0.01 -0.10 0.07 -0.04 1.21 1.15 2czyA16 ILE 70 HG23 0.10 0.03 -0.28 -0.04 0.93 0.74 2czyA16 ILE 70 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.71 2czyA16 ASP 71 H -0.00 0.06 0.13 -0.55 8.40 8.04 2czyA16 ASP 71 HA -0.05 0.24 0.60 -0.75 4.63 4.66 2czyA16 ASP 71 HB2 -0.02 0.09 0.10 -0.04 2.71 2.83 2czyA16 ASP 71 HB3 -0.01 -0.15 0.03 -0.04 2.70 2.53 2czyA16 THR 72 H 0.01 0.17 0.15 -0.55 8.28 8.06 2czyA16 THR 72 HA 0.26 0.13 0.42 -0.75 4.39 4.46 2czyA16 THR 72 HB -0.38 0.04 0.04 -0.04 4.32 3.98 2czyA16 THR 72 HG23 0.03 0.02 0.04 -0.04 1.22 1.27 2czyA16 PRO 73 HA -0.07 0.12 0.34 -0.51 4.44 4.32 2czyA16 PRO 73 HB2 -0.02 -0.00 0.01 -0.04 2.28 2.22 2czyA16 PRO 73 HB3 -0.02 0.10 0.05 -0.04 2.02 2.10 2czyA16 PRO 73 HG2 -0.05 0.07 0.05 -0.04 2.03 2.07 2czyA16 PRO 73 HG3 -0.14 0.11 0.07 -0.04 2.03 2.02 2czyA16 PRO 73 HD2 -0.06 -0.02 0.04 -0.04 3.68 3.61 2czyA16 PRO 73 HD3 -0.24 0.15 0.18 -0.04 3.65 3.70 2czyA16 GLY 74 H -0.00 0.11 -0.37 -0.55 8.43 7.61 2czyA16 GLY 74 HA2 0.00 0.05 0.35 -0.51 4.01 3.90 2czyA16 GLY 74 HA3 0.01 0.05 0.24 -0.51 4.01 3.80 2czyA16 VAL 75 H 0.04 0.37 -0.46 -0.55 8.24 7.63 2czyA16 VAL 75 HA -0.01 0.02 0.47 -0.75 4.13 3.86 2czyA16 VAL 75 HB 0.01 0.13 0.17 -0.04 2.12 2.39 2czyA16 VAL 75 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.83 2czyA16 VAL 75 HG23 0.20 -0.02 0.02 -0.04 0.95 1.10 2czyA16 ILE 76 H 0.04 0.43 -0.02 -0.55 8.25 8.15 2czyA16 ILE 76 HA 0.15 0.05 0.39 -0.75 4.18 4.01 2czyA16 ILE 76 HB 0.05 0.06 0.05 -0.04 1.89 2.02 2czyA16 ILE 76 HG12 0.12 0.05 -0.05 -0.04 1.49 1.58 2czyA16 ILE 76 HG13 0.07 -0.00 0.03 -0.04 1.21 1.27 2czyA16 ILE 76 HG23 0.12 0.00 -0.07 -0.04 0.93 0.95 2czyA16 ILE 76 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.65 2czyA16 ARG 77 H 0.02 0.46 -0.27 -0.55 8.46 8.11 2czyA16 ARG 77 HA 0.02 0.04 0.35 -0.75 4.34 3.99 2czyA16 ARG 77 HB2 -0.00 0.08 0.10 -0.04 1.90 2.04 2czyA16 ARG 77 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.71 2czyA16 ARG 77 HG2 0.02 -0.04 -0.01 -0.04 1.67 1.60 2czyA16 ARG 77 HG3 0.01 0.03 -0.15 -0.04 1.67 1.51 2czyA16 ARG 77 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 2czyA16 ARG 77 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.15 2czyA16 ARG 78 H -0.03 0.47 -0.16 -0.55 8.46 8.19 2czyA16 ARG 78 HA -0.05 0.03 0.38 -0.75 4.34 3.94 2czyA16 ARG 78 HB2 -0.08 0.11 0.21 -0.04 1.90 2.11 2czyA16 ARG 78 HB3 -0.09 -0.03 -0.00 -0.04 1.80 1.63 2czyA16 ARG 78 HG2 -0.03 -0.07 0.05 -0.04 1.67 1.57 2czyA16 ARG 78 HG3 -0.03 0.17 0.10 -0.04 1.67 1.86 2czyA16 ARG 78 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2czyA16 ARG 78 HD3 -0.06 -0.01 -0.01 -0.04 3.22 3.10 2czyA16 VAL 79 H -0.11 0.56 -0.05 -0.55 8.24 8.09 2czyA16 VAL 79 HA -0.38 -0.01 0.39 -0.75 4.13 3.37 2czyA16 VAL 79 HB -0.17 0.07 0.08 -0.04 2.12 2.06 2czyA16 VAL 79 HG13 -0.25 -0.02 -0.09 -0.04 0.97 0.57 2czyA16 VAL 79 HG23 -0.38 0.05 0.04 -0.04 0.95 0.61 2czyA16 SER 80 H -0.02 0.64 -0.20 -0.55 8.46 8.34 2czyA16 SER 80 HA 0.09 0.01 0.33 -0.75 4.49 4.16 2czyA16 SER 80 HB2 0.04 0.07 0.11 -0.04 3.95 4.13 2czyA16 SER 80 HB3 0.07 -0.06 0.04 -0.04 3.93 3.93 2czyA16 GLN 81 H -0.04 0.29 -0.74 -0.55 8.47 7.43 2czyA16 GLN 81 HA 0.06 0.08 0.69 -0.75 4.36 4.44 2czyA16 GLN 81 HB2 -0.03 0.15 0.19 -0.04 2.15 2.41 2czyA16 GLN 81 HB3 -0.01 -0.10 -0.01 -0.04 2.02 1.85 2czyA16 GLN 81 HG2 0.01 0.01 -0.10 -0.04 2.40 2.27 2czyA16 GLN 81 HG3 -0.01 -0.07 -0.05 -0.04 2.39 2.22 2czyA16 GLN 81 HE21 0.03 0.09 -0.06 -0.04 6.97 6.99 2czyA16 GLN 81 HE22 -0.01 -0.05 -0.00 -0.04 7.69 7.58 2czyA16 LEU 82 H -0.17 0.65 0.13 -0.55 8.37 8.43 2czyA16 LEU 82 HA -0.05 -0.01 0.44 -0.75 4.35 3.98 2czyA16 LEU 82 HB2 -0.38 0.13 0.10 -0.04 1.64 1.45 2czyA16 LEU 82 HB3 -1.24 0.01 0.03 -0.04 1.64 0.40 2czyA16 LEU 82 HG -0.20 -0.06 0.10 -0.04 1.64 1.45 2czyA16 LEU 82 HD13 -0.08 -0.00 0.01 -0.04 0.93 0.81 2czyA16 LEU 82 HD23 -0.32 0.02 0.03 -0.04 0.89 0.59 2czyA16 PHE 83 H -0.16 0.56 -0.32 -0.55 8.34 7.86 2czyA16 PHE 83 HA 0.11 0.12 0.85 -0.75 4.62 4.95 2czyA16 PHE 83 HB2 0.04 0.09 0.14 -0.04 3.15 3.38 2czyA16 PHE 83 HB3 0.13 -0.06 0.19 -0.04 3.06 3.27 2czyA16 PHE 83 HD2 -0.04 0.06 -0.17 -0.04 7.28 7.09 2czyA16 PHE 83 HE2 -0.85 0.00 -0.09 -0.04 7.38 6.41 2czyA16 PHE 83 HZ -0.99 -0.01 -0.06 -0.04 7.32 6.22 2czyA16 HIS 84 H 0.18 0.34 -0.38 -0.55 8.41 8.01 2czyA16 HIS 84 HA 0.10 0.21 0.48 -0.75 4.63 4.66 2czyA16 HIS 84 HB2 0.05 -0.05 0.07 -0.04 3.26 3.29 2czyA16 HIS 84 HB3 0.05 0.14 0.14 -0.04 3.20 3.50 2czyA16 HIS 84 HD2 0.04 -0.02 -0.13 -0.04 6.97 6.81 2czyA16 HIS 84 HE1 0.08 -0.01 0.04 -0.04 7.75 7.82 2czyA16 GLU 85 H -0.46 0.10 -0.21 -0.55 8.60 7.48 2czyA16 GLU 85 HA -0.07 0.23 0.81 -0.75 4.29 4.52 2czyA16 GLU 85 HB2 -0.37 -0.01 0.07 -0.04 2.09 1.74 2czyA16 GLU 85 HB3 -0.24 -0.00 0.20 -0.04 1.99 1.90 2czyA16 GLU 85 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 2czyA16 GLU 85 HG3 0.12 -0.00 -0.16 -0.04 2.34 2.26 2czyA16 HIS 86 H 0.10 0.40 -0.67 -0.55 8.41 7.69 2czyA16 HIS 86 HA -0.00 0.19 0.81 -0.75 4.63 4.87 2czyA16 HIS 86 HB2 0.15 -0.02 0.04 -0.04 3.26 3.39 2czyA16 HIS 86 HB3 -0.03 -0.15 0.05 -0.04 3.20 3.02 2czyA16 HIS 86 HD2 0.07 -0.04 -0.14 -0.04 6.97 6.81 2czyA16 HIS 86 HE1 -0.18 -0.00 0.02 -0.04 7.75 7.54 2czyA16 PRO 87 HA 0.09 0.19 0.48 -0.51 4.44 4.69 2czyA16 PRO 87 HB2 0.05 0.04 -0.03 -0.04 2.28 2.30 2czyA16 PRO 87 HB3 0.05 0.13 0.08 -0.04 2.02 2.23 2czyA16 PRO 87 HG2 0.03 -0.08 0.12 -0.04 2.03 2.07 2czyA16 PRO 87 HG3 0.01 0.12 0.05 -0.04 2.03 2.17 2czyA16 PRO 87 HD2 -0.00 0.13 0.17 -0.04 3.68 3.93 2czyA16 PRO 87 HD3 -0.01 0.23 -0.08 -0.04 3.65 3.75 2czyA16 ASP 88 H 0.07 0.22 -0.01 -0.55 8.40 8.14 2czyA16 ASP 88 HA 0.07 0.08 0.34 -0.75 4.63 4.37 2czyA16 ASP 88 HB2 0.07 0.01 0.03 -0.04 2.71 2.78 2czyA16 ASP 88 HB3 0.05 0.04 0.05 -0.04 2.70 2.79 2czyA16 LEU 89 H 0.07 0.10 -0.92 -0.55 8.37 7.08 2czyA16 LEU 89 HA 0.05 0.12 0.60 -0.75 4.35 4.37 2czyA16 LEU 89 HB2 -0.15 0.14 0.09 -0.04 1.64 1.68 2czyA16 LEU 89 HB3 -0.64 0.05 -0.05 -0.04 1.64 0.96 2czyA16 LEU 89 HG -0.36 -0.05 -0.12 -0.04 1.64 1.07 2czyA16 LEU 89 HD13 -1.10 0.01 -0.04 -0.04 0.93 -0.23 2czyA16 LEU 89 HD23 -0.87 0.00 -0.06 -0.04 0.89 -0.07 2czyA16 ILE 90 H 0.16 0.44 0.12 -0.55 8.25 8.42 2czyA16 ILE 90 HA 0.29 0.01 0.33 -0.75 4.18 4.06 2czyA16 ILE 90 HB 0.21 0.12 0.16 -0.04 1.89 2.35 2czyA16 ILE 90 HG12 0.15 -0.01 -0.08 -0.04 1.49 1.51 2czyA16 ILE 90 HG13 0.20 -0.10 0.08 -0.04 1.21 1.36 2czyA16 ILE 90 HG23 0.12 0.01 0.10 -0.04 0.93 1.12 2czyA16 ILE 90 HD13 0.12 0.06 0.08 -0.04 0.88 1.10 2czyA16 VAL 91 H 0.13 0.39 -0.51 -0.55 8.24 7.69 2czyA16 VAL 91 HA 0.09 0.10 0.49 -0.75 4.13 4.06 2czyA16 VAL 91 HB 0.08 -0.02 0.04 -0.04 2.12 2.17 2czyA16 VAL 91 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 2czyA16 VAL 91 HG23 0.07 -0.03 -0.10 -0.04 0.95 0.85 2czyA16 GLY 92 H 0.14 0.35 -0.17 -0.55 8.43 8.20 2czyA16 GLY 92 HA2 0.08 0.01 0.39 -0.51 4.01 3.97 2czyA16 GLY 92 HA3 0.15 0.08 0.36 -0.51 4.01 4.09 2czyA16 PHE 93 H 0.20 0.58 -0.29 -0.55 8.34 8.28 2czyA16 PHE 93 HA -0.27 0.05 0.44 -0.75 4.62 4.08 2czyA16 PHE 93 HB2 0.06 -0.01 0.01 -0.04 3.15 3.16 2czyA16 PHE 93 HB3 0.11 0.08 -0.02 -0.04 3.06 3.19 2czyA16 PHE 93 HD2 0.02 0.02 -0.11 -0.04 7.28 7.17 2czyA16 PHE 93 HE2 -0.00 -0.03 -0.08 -0.04 7.38 7.22 2czyA16 PHE 93 HZ -0.12 -0.02 -0.07 -0.04 7.32 7.07 2czyA16 ASN 94 H 0.16 0.27 -0.45 -0.55 8.53 7.97 2czyA16 ASN 94 HA 0.02 0.01 0.39 -0.75 4.76 4.43 2czyA16 ASN 94 HB2 0.12 0.20 0.23 -0.04 2.88 3.38 2czyA16 ASN 94 HB3 0.06 0.12 0.18 -0.04 2.79 3.11 2czyA16 ASN 94 HD21 0.01 0.02 -0.12 -0.04 7.03 6.90 2czyA16 ASN 94 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.63 2czyA16 ALA 95 H 0.01 0.37 -0.41 -0.55 8.40 7.83 2czyA16 ALA 95 HA -0.13 0.01 0.37 -0.75 4.34 3.83 2czyA16 ALA 95 HB3 -0.27 -0.00 0.07 -0.04 1.41 1.17 2czyA16 PHE 96 H 0.05 0.38 -0.75 -0.55 8.34 7.46 2czyA16 PHE 96 HA -0.16 0.07 0.73 -0.75 4.62 4.51 2czyA16 PHE 96 HB2 -0.53 0.15 0.12 -0.04 3.15 2.84 2czyA16 PHE 96 HB3 -0.25 -0.10 0.18 -0.04 3.06 2.85 2czyA16 PHE 96 HD2 -0.21 0.05 0.05 -0.04 7.28 7.12 2czyA16 PHE 96 HE2 -0.14 0.12 -0.02 -0.04 7.38 7.30 2czyA16 PHE 96 HZ -0.04 -0.06 -0.31 -0.04 7.32 6.87 2czyA16 LEU 97 H -0.09 0.43 -0.46 -0.55 8.37 7.71 2czyA16 LEU 97 HA -0.04 0.08 0.89 -0.75 4.35 4.53 2czyA16 LEU 97 HB2 -0.03 0.14 0.16 -0.04 1.64 1.87 2czyA16 LEU 97 HB3 0.03 0.12 0.09 -0.04 1.64 1.84 2czyA16 LEU 97 HG -0.28 0.06 -0.42 -0.04 1.64 0.96 2czyA16 LEU 97 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 2czyA16 LEU 97 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 2czyA16 PRO 98 HA -0.02 0.10 0.47 -0.51 4.44 4.48 2czyA16 PRO 98 HB2 -0.02 -0.18 0.07 -0.04 2.28 2.11 2czyA16 PRO 98 HB3 0.00 0.07 0.11 -0.04 2.02 2.17 2czyA16 PRO 98 HG2 0.13 -0.09 0.05 -0.04 2.03 2.08 2czyA16 PRO 98 HG3 0.11 0.06 0.08 -0.04 2.03 2.23 2czyA16 PRO 98 HD2 0.11 0.14 0.24 -0.04 3.68 4.13 2czyA16 PRO 98 HD3 0.04 0.17 0.16 -0.04 3.65 3.99 2czyA16 LEU 99 H -0.03 0.13 0.15 -0.55 8.37 8.07 2czyA16 LEU 99 HA -0.02 0.17 0.31 -0.75 4.35 4.05 2czyA16 LEU 99 HB2 -0.03 0.02 0.12 -0.04 1.64 1.71 2czyA16 LEU 99 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.55 2czyA16 LEU 99 HG -0.02 0.04 0.06 -0.04 1.64 1.67 2czyA16 LEU 99 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 2czyA16 LEU 99 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 2czyA16 GLY 100 H -0.10 -0.02 -0.34 -0.55 8.43 7.43 2czyA16 GLY 100 HA2 -0.19 0.05 0.33 -0.51 4.01 3.69 2czyA16 GLY 100 HA3 -0.37 -0.02 0.23 -0.51 4.01 3.34 2czyA16 TYR 101 H -0.04 0.26 -0.49 -0.55 8.29 7.46 2czyA16 TYR 101 HA 0.02 0.15 0.90 -0.75 4.56 4.87 2czyA16 TYR 101 HB2 0.02 0.02 0.10 -0.04 3.06 3.16 2czyA16 TYR 101 HB3 0.03 -0.01 -0.05 -0.04 2.98 2.91 2czyA16 TYR 101 HD2 0.02 0.05 -0.02 -0.04 7.15 7.16 2czyA16 TYR 101 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.81 2czyA16 ARG 102 H 0.08 0.16 -0.01 -0.55 8.46 8.14 2czyA16 ARG 102 HA 0.06 0.15 0.73 -0.75 4.34 4.53 2czyA16 ARG 102 HB2 0.04 -0.06 0.07 -0.04 1.90 1.92 2czyA16 ARG 102 HB3 0.04 0.07 -0.01 -0.04 1.80 1.86 2czyA16 ARG 102 HG2 0.02 0.01 -0.06 -0.04 1.67 1.60 2czyA16 ARG 102 HG3 0.01 0.19 -0.06 -0.04 1.67 1.77 2czyA16 ARG 102 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 2czyA16 ARG 102 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 2czyA16 ILE 103 H 0.08 0.14 0.14 -0.55 8.25 8.06 2czyA16 ILE 103 HA 0.09 0.01 0.47 -0.75 4.18 4.00 2czyA16 ILE 103 HB 0.10 0.03 0.05 -0.04 1.89 2.03 2czyA16 ILE 103 HG12 0.14 -0.05 -0.03 -0.04 1.49 1.51 2czyA16 ILE 103 HG13 0.10 0.03 0.10 -0.04 1.21 1.40 2czyA16 ILE 103 HG23 0.12 0.07 0.06 -0.04 0.93 1.14 2czyA16 ILE 103 HD13 0.24 -0.01 -0.00 -0.04 0.88 1.07 2czyA16 ASP 104 H 0.07 0.05 0.13 -0.55 8.40 8.11 2czyA16 ASP 104 HA 0.05 0.16 0.62 -0.75 4.63 4.71 2czyA16 ASP 104 HB2 0.05 -0.04 0.07 -0.04 2.71 2.75 2czyA16 ASP 104 HB3 0.05 0.01 0.04 -0.04 2.70 2.76 2czyA16 ILE 105 H 0.05 0.17 0.11 -0.55 8.25 8.03 2czyA16 ILE 105 HA 0.07 0.17 0.63 -0.75 4.18 4.29 2czyA16 ILE 105 HB 0.05 0.08 -0.01 -0.04 1.89 1.97 2czyA16 ILE 105 HG12 0.04 0.03 -0.16 -0.04 1.49 1.36 2czyA16 ILE 105 HG13 0.04 -0.07 0.06 -0.04 1.21 1.20 2czyA16 ILE 105 HG23 0.07 0.03 -0.13 -0.04 0.93 0.86 2czyA16 ILE 105 HD13 0.03 0.00 -0.07 -0.04 0.88 0.80 2czyA16 PRO 106 HA 0.04 -0.07 0.38 -0.51 4.44 4.28 2czyA16 PRO 106 HB2 0.04 0.11 0.02 -0.04 2.28 2.41 2czyA16 PRO 106 HB3 0.04 -0.04 0.10 -0.04 2.02 2.09 2czyA16 PRO 106 HG2 0.07 0.14 0.13 -0.04 2.03 2.34 2czyA16 PRO 106 HG3 0.07 0.01 0.11 -0.04 2.03 2.18 2czyA16 PRO 106 HD2 0.06 0.10 0.20 -0.04 3.68 4.00 2czyA16 PRO 106 HD3 0.07 0.15 0.17 -0.04 3.65 4.01 2czyA16 LYS 107 H 0.03 0.01 0.11 -0.55 8.42 8.01 2czyA16 LYS 107 HA 0.02 0.15 0.24 -0.75 4.32 3.98 2czyA16 LYS 107 HB2 0.02 0.02 0.08 -0.04 1.87 1.94 2czyA16 LYS 107 HB3 0.02 0.02 0.10 -0.04 1.79 1.89 2czyA16 LYS 107 HG2 0.02 -0.01 0.08 -0.04 1.46 1.51 2czyA16 LYS 107 HG3 0.02 0.01 0.04 -0.04 1.46 1.48 2czyA16 LYS 107 HD2 0.01 0.00 0.02 -0.04 1.69 1.69 2czyA16 LYS 107 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2czyA16 LYS 107 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 2czyA16 LYS 107 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99