============================================================================= 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 -1.655 15.585 -3.509 -99.200 -91.000 TYR 10 0.840 -1.781 1.936 -4.214 -99.200 -91.000 PHE 18 1.000 -6.921 -7.387 -6.275 -99.200 -91.000 TYR 25 0.840 -10.963 -1.832 0.663 -99.200 -91.000 PHE 28 1.000 -3.011 -1.088 0.405 -99.200 -91.000 PHE 35 1.000 4.776 2.203 8.499 -99.200 -91.000 PHE 53 1.000 -1.970 -4.453 -3.749 -99.200 -91.000 HIS 54 0.900 0.385 -12.832 -5.369 -99.200 -91.000 HIS 56 0.900 -4.587 -6.805 -10.364 -99.200 -91.000 PHE 63 1.000 2.737 0.777 -0.966 -99.200 -91.000 PHE 66 1.000 1.906 6.492 -3.323 -99.200 -91.000 TYR 71 0.840 14.676 1.306 3.908 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2czyA17 PRO 31 HA -0.17 -0.03 0.18 -0.51 4.44 3.92 2czyA17 PRO 31 HB2 -0.53 -0.10 0.04 -0.04 2.28 1.66 2czyA17 PRO 31 HB3 -0.07 0.03 0.02 -0.04 2.02 1.96 2czyA17 PRO 31 HG2 -0.10 -0.05 0.07 -0.04 2.03 1.90 2czyA17 PRO 31 HG3 0.01 0.01 0.03 -0.04 2.03 2.05 2czyA17 PRO 31 HD2 -0.08 0.01 0.02 -0.04 3.68 3.58 2czyA17 PRO 31 HD3 -0.07 0.02 0.03 -0.04 3.65 3.59 2czyA17 VAL 32 H -0.20 0.19 0.05 -0.55 8.24 7.74 2czyA17 VAL 32 HA -0.20 0.03 0.45 -0.75 4.13 3.67 2czyA17 VAL 32 HB 0.01 0.01 0.14 -0.04 2.12 2.25 2czyA17 VAL 32 HG13 -0.54 0.03 0.05 -0.04 0.97 0.46 2czyA17 VAL 32 HG23 -0.08 0.01 0.14 -0.04 0.95 0.97 2czyA17 HIS 33 H -0.31 0.39 0.46 -0.55 8.41 8.39 2czyA17 HIS 33 HA 0.05 0.31 0.89 -0.75 4.63 5.12 2czyA17 HIS 33 HB2 0.03 -0.17 0.21 -0.04 3.26 3.29 2czyA17 HIS 33 HB3 0.02 0.11 -0.06 -0.04 3.20 3.22 2czyA17 HIS 33 HD2 0.01 0.00 -0.03 -0.04 6.97 6.91 2czyA17 HIS 33 HE1 0.02 0.00 0.03 -0.04 7.75 7.75 2czyA17 VAL 34 H 0.15 0.24 0.17 -0.55 8.24 8.25 2czyA17 VAL 34 HA 0.10 0.10 0.38 -0.75 4.13 3.96 2czyA17 VAL 34 HB 0.01 0.00 0.07 -0.04 2.12 2.16 2czyA17 VAL 34 HG13 0.04 0.02 0.00 -0.04 0.97 0.99 2czyA17 VAL 34 HG23 0.04 0.03 0.10 -0.04 0.95 1.08 2czyA17 GLU 35 H 0.15 0.08 -0.36 -0.55 8.60 7.92 2czyA17 GLU 35 HA 0.09 0.08 0.44 -0.75 4.29 4.15 2czyA17 GLU 35 HB2 -0.12 -0.02 0.09 -0.04 2.09 2.00 2czyA17 GLU 35 HB3 0.35 0.09 -0.02 -0.04 1.99 2.37 2czyA17 GLU 35 HG2 0.02 -0.00 0.05 -0.04 2.34 2.36 2czyA17 GLU 35 HG3 0.06 0.05 0.02 -0.04 2.34 2.43 2czyA17 ASP 36 H 0.33 0.36 -0.15 -0.55 8.40 8.39 2czyA17 ASP 36 HA 0.17 0.08 0.52 -0.75 4.63 4.64 2czyA17 ASP 36 HB2 0.08 -0.13 0.28 -0.04 2.71 2.91 2czyA17 ASP 36 HB3 0.41 0.06 -0.05 -0.04 2.70 3.08 2czyA17 ALA 37 H 0.19 0.40 -0.08 -0.55 8.40 8.36 2czyA17 ALA 37 HA 0.06 0.09 0.41 -0.75 4.34 4.14 2czyA17 ALA 37 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 2czyA17 LEU 38 H 0.14 0.42 -0.31 -0.55 8.37 8.07 2czyA17 LEU 38 HA 0.11 0.05 0.43 -0.75 4.35 4.19 2czyA17 LEU 38 HB2 0.09 0.07 0.22 -0.04 1.64 1.99 2czyA17 LEU 38 HB3 0.07 -0.02 -0.02 -0.04 1.64 1.63 2czyA17 LEU 38 HG 0.07 0.06 0.04 -0.04 1.64 1.77 2czyA17 LEU 38 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.85 2czyA17 LEU 38 HD23 0.07 -0.01 0.00 -0.04 0.89 0.91 2czyA17 THR 39 H 0.12 0.47 -0.07 -0.55 8.28 8.26 2czyA17 THR 39 HA 0.05 0.02 0.39 -0.75 4.39 4.10 2czyA17 THR 39 HB 0.08 0.09 0.17 -0.04 4.32 4.62 2czyA17 THR 39 HG23 0.14 0.06 0.02 -0.04 1.22 1.40 2czyA17 TYR 40 H 0.25 0.47 -0.26 -0.55 8.29 8.19 2czyA17 TYR 40 HA 0.02 0.02 0.35 -0.75 4.56 4.20 2czyA17 TYR 40 HB2 0.14 0.12 0.09 -0.04 3.06 3.38 2czyA17 TYR 40 HB3 0.06 0.06 0.09 -0.04 2.98 3.15 2czyA17 TYR 40 HD2 0.14 0.02 -0.17 -0.04 7.15 7.09 2czyA17 TYR 40 HE2 -0.12 -0.01 -0.09 -0.04 6.85 6.59 2czyA17 LEU 41 H 0.24 0.52 -0.25 -0.55 8.37 8.33 2czyA17 LEU 41 HA 0.20 0.02 0.43 -0.75 4.35 4.25 2czyA17 LEU 41 HB2 0.18 0.16 0.19 -0.04 1.64 2.13 2czyA17 LEU 41 HB3 0.26 -0.07 0.01 -0.04 1.64 1.80 2czyA17 LEU 41 HG 0.38 0.05 0.08 -0.04 1.64 2.11 2czyA17 LEU 41 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.01 2czyA17 LEU 41 HD23 0.52 -0.02 -0.01 -0.04 0.89 1.34 2czyA17 ASP 42 H 0.06 0.59 -0.16 -0.55 8.40 8.34 2czyA17 ASP 42 HA -0.03 0.01 0.45 -0.75 4.63 4.30 2czyA17 ASP 42 HB2 0.02 0.17 0.14 -0.04 2.71 3.00 2czyA17 ASP 42 HB3 -0.02 0.05 0.03 -0.04 2.70 2.72 2czyA17 GLN 43 H -0.09 0.51 -0.38 -0.55 8.47 7.96 2czyA17 GLN 43 HA -0.15 0.02 0.57 -0.75 4.36 4.05 2czyA17 GLN 43 HB2 -0.13 0.02 0.07 -0.04 2.15 2.07 2czyA17 GLN 43 HB3 -0.29 0.18 0.12 -0.04 2.02 1.98 2czyA17 GLN 43 HG2 -0.24 0.01 -0.05 -0.04 2.40 2.08 2czyA17 GLN 43 HG3 -0.31 -0.05 -0.07 -0.04 2.39 1.92 2czyA17 GLN 43 HE21 -0.24 -0.09 0.11 -0.04 6.97 6.72 2czyA17 GLN 43 HE22 -0.16 0.01 0.03 -0.04 7.69 7.52 2czyA17 VAL 44 H -0.19 0.37 -0.26 -0.55 8.24 7.61 2czyA17 VAL 44 HA -0.21 0.05 0.49 -0.75 4.13 3.70 2czyA17 VAL 44 HB 0.02 0.10 0.08 -0.04 2.12 2.28 2czyA17 VAL 44 HG13 0.13 -0.02 -0.04 -0.04 0.97 1.00 2czyA17 VAL 44 HG23 -0.67 -0.02 -0.03 -0.04 0.95 0.19 2czyA17 LYS 45 H -0.10 0.31 -0.31 -0.55 8.42 7.76 2czyA17 LYS 45 HA -0.18 0.11 0.48 -0.75 4.32 3.97 2czyA17 LYS 45 HB2 -0.19 0.10 0.14 -0.04 1.87 1.88 2czyA17 LYS 45 HB3 -0.23 -0.01 -0.08 -0.04 1.79 1.43 2czyA17 LYS 45 HG2 -1.42 -0.03 -0.04 -0.04 1.46 -0.08 2czyA17 LYS 45 HG3 -0.68 0.01 -0.03 -0.04 1.46 0.73 2czyA17 LYS 45 HD2 -0.42 0.01 -0.02 -0.04 1.69 1.22 2czyA17 LYS 45 HD3 -1.26 -0.03 -0.02 -0.04 1.68 0.33 2czyA17 LYS 45 HE2 -0.23 -0.00 -0.03 -0.04 2.99 2.69 2czyA17 LYS 45 HE3 -0.18 0.01 -0.04 -0.04 2.99 2.74 2czyA17 ILE 46 H -0.11 0.41 -0.09 -0.55 8.25 7.91 2czyA17 ILE 46 HA -0.07 0.05 0.42 -0.75 4.18 3.82 2czyA17 ILE 46 HB -0.12 0.01 0.15 -0.04 1.89 1.89 2czyA17 ILE 46 HG12 -0.06 -0.06 0.05 -0.04 1.49 1.38 2czyA17 ILE 46 HG13 -0.09 0.10 0.19 -0.04 1.21 1.37 2czyA17 ILE 46 HG23 -0.08 -0.02 -0.04 -0.04 0.93 0.76 2czyA17 ILE 46 HD13 -0.07 -0.02 -0.01 -0.04 0.88 0.75 2czyA17 ARG 47 H -0.18 0.40 -0.15 -0.55 8.46 7.97 2czyA17 ARG 47 HA -0.24 0.02 0.38 -0.75 4.34 3.75 2czyA17 ARG 47 HB2 -0.38 0.29 0.19 -0.04 1.90 1.97 2czyA17 ARG 47 HB3 -0.65 0.01 -0.04 -0.04 1.80 1.07 2czyA17 ARG 47 HG2 -0.94 -0.03 0.01 -0.04 1.67 0.67 2czyA17 ARG 47 HG3 -0.41 -0.02 0.09 -0.04 1.67 1.28 2czyA17 ARG 47 HD2 -0.40 0.02 0.03 -0.04 3.22 2.82 2czyA17 ARG 47 HD3 -0.68 -0.01 -0.02 -0.04 3.22 2.47 2czyA17 PHE 48 H -0.03 0.18 -0.90 -0.55 8.34 7.04 2czyA17 PHE 48 HA 0.04 0.14 0.83 -0.75 4.62 4.87 2czyA17 PHE 48 HB2 0.04 0.39 0.14 -0.04 3.15 3.67 2czyA17 PHE 48 HB3 0.06 -0.07 0.23 -0.04 3.06 3.25 2czyA17 PHE 48 HD2 0.06 0.06 0.04 -0.04 7.28 7.40 2czyA17 PHE 48 HE2 0.12 -0.02 0.00 -0.04 7.38 7.44 2czyA17 PHE 48 HZ -0.00 -0.07 0.04 -0.04 7.32 7.25 2czyA17 GLY 49 H 0.01 0.42 -0.36 -0.55 8.43 7.95 2czyA17 GLY 49 HA2 0.00 0.13 0.45 -0.51 4.01 4.08 2czyA17 GLY 49 HA3 0.00 0.02 0.35 -0.51 4.01 3.88 2czyA17 SER 50 H 0.07 0.15 -0.23 -0.55 8.46 7.90 2czyA17 SER 50 HA 0.04 0.18 0.74 -0.75 4.49 4.70 2czyA17 SER 50 HB2 0.06 0.02 0.08 -0.04 3.95 4.06 2czyA17 SER 50 HB3 0.04 0.00 0.16 -0.04 3.93 4.09 2czyA17 ASP 51 H 0.12 0.50 -0.80 -0.55 8.40 7.67 2czyA17 ASP 51 HA 0.06 0.16 0.81 -0.75 4.63 4.91 2czyA17 ASP 51 HB2 0.26 0.01 -0.15 -0.04 2.71 2.79 2czyA17 ASP 51 HB3 0.13 -0.02 0.26 -0.04 2.70 3.03 2czyA17 PRO 52 HA 0.14 0.11 0.41 -0.51 4.44 4.58 2czyA17 PRO 52 HB2 0.05 0.01 -0.01 -0.04 2.28 2.29 2czyA17 PRO 52 HB3 0.09 0.04 0.11 -0.04 2.02 2.22 2czyA17 PRO 52 HG2 0.04 0.04 0.05 -0.04 2.03 2.12 2czyA17 PRO 52 HG3 0.06 0.14 0.09 -0.04 2.03 2.27 2czyA17 PRO 52 HD2 0.04 0.11 0.02 -0.04 3.68 3.81 2czyA17 PRO 52 HD3 0.06 0.15 -0.26 -0.04 3.65 3.56 2czyA17 ALA 53 H 0.01 0.12 -0.50 -0.55 8.40 7.48 2czyA17 ALA 53 HA -0.01 0.06 0.38 -0.75 4.34 4.01 2czyA17 ALA 53 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 2czyA17 THR 54 H -0.11 0.42 -0.11 -0.55 8.28 7.93 2czyA17 THR 54 HA -0.22 0.07 0.51 -0.75 4.39 4.00 2czyA17 THR 54 HB -0.46 0.10 0.17 -0.04 4.32 4.08 2czyA17 THR 54 HG23 -0.78 0.00 0.05 -0.04 1.22 0.45 2czyA17 TYR 55 H 0.14 0.30 -0.05 -0.55 8.29 8.13 2czyA17 TYR 55 HA 0.15 0.05 0.38 -0.75 4.56 4.39 2czyA17 TYR 55 HB2 0.10 0.12 0.08 -0.04 3.06 3.31 2czyA17 TYR 55 HB3 0.06 0.04 0.14 -0.04 2.98 3.17 2czyA17 TYR 55 HD2 0.12 0.01 -0.03 -0.04 7.15 7.20 2czyA17 TYR 55 HE2 0.11 -0.00 -0.03 -0.04 6.85 6.88 2czyA17 ASN 56 H 0.08 0.72 -0.05 -0.55 8.53 8.73 2czyA17 ASN 56 HA -0.15 0.00 0.40 -0.75 4.76 4.26 2czyA17 ASN 56 HB2 0.02 0.19 0.14 -0.04 2.88 3.19 2czyA17 ASN 56 HB3 -0.02 0.04 0.01 -0.04 2.79 2.77 2czyA17 ASN 56 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2czyA17 ASN 56 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 2czyA17 GLY 57 H -0.02 0.45 -0.32 -0.55 8.43 7.99 2czyA17 GLY 57 HA2 -0.05 -0.01 0.44 -0.51 4.01 3.88 2czyA17 GLY 57 HA3 -0.06 0.12 0.36 -0.51 4.01 3.92 2czyA17 PHE 58 H 0.12 0.64 -0.05 -0.55 8.34 8.50 2czyA17 PHE 58 HA -0.09 0.02 0.40 -0.75 4.62 4.20 2czyA17 PHE 58 HB2 0.13 0.08 0.13 -0.04 3.15 3.45 2czyA17 PHE 58 HB3 0.09 0.08 0.13 -0.04 3.06 3.32 2czyA17 PHE 58 HD2 0.09 0.01 -0.03 -0.04 7.28 7.31 2czyA17 PHE 58 HE2 0.16 -0.00 -0.06 -0.04 7.38 7.44 2czyA17 PHE 58 HZ 0.41 0.00 -0.06 -0.04 7.32 7.62 2czyA17 LEU 59 H -0.06 0.57 -0.19 -0.55 8.37 8.15 2czyA17 LEU 59 HA -0.21 0.00 0.41 -0.75 4.35 3.79 2czyA17 LEU 59 HB2 -0.20 0.15 0.14 -0.04 1.64 1.69 2czyA17 LEU 59 HB3 -0.16 -0.06 0.02 -0.04 1.64 1.40 2czyA17 LEU 59 HG -0.44 0.14 0.09 -0.04 1.64 1.38 2czyA17 LEU 59 HD13 -0.94 -0.03 -0.09 -0.04 0.93 -0.17 2czyA17 LEU 59 HD23 -0.15 -0.02 -0.00 -0.04 0.89 0.67 2czyA17 GLU 60 H -0.10 0.52 -0.24 -0.55 8.60 8.24 2czyA17 GLU 60 HA -0.07 -0.01 0.42 -0.75 4.29 3.87 2czyA17 GLU 60 HB2 -0.07 0.25 0.23 -0.04 2.09 2.46 2czyA17 GLU 60 HB3 -0.06 -0.08 0.03 -0.04 1.99 1.85 2czyA17 GLU 60 HG2 -0.06 -0.06 0.07 -0.04 2.34 2.25 2czyA17 GLU 60 HG3 -0.05 0.06 0.01 -0.04 2.34 2.32 2czyA17 ILE 61 H -0.13 0.49 -0.26 -0.55 8.25 7.79 2czyA17 ILE 61 HA -0.07 0.01 0.47 -0.75 4.18 3.84 2czyA17 ILE 61 HB -0.24 0.16 0.11 -0.04 1.89 1.87 2czyA17 ILE 61 HG12 -0.08 -0.07 0.01 -0.04 1.49 1.31 2czyA17 ILE 61 HG13 -0.09 0.24 0.11 -0.04 1.21 1.43 2czyA17 ILE 61 HG23 -0.10 -0.02 0.01 -0.04 0.93 0.77 2czyA17 ILE 61 HD13 -0.08 -0.02 -0.12 -0.04 0.88 0.61 2czyA17 MET 62 H -0.24 0.43 -0.21 -0.55 8.47 7.90 2czyA17 MET 62 HA -0.11 0.04 0.48 -0.75 4.52 4.17 2czyA17 MET 62 HB2 -0.25 0.14 0.22 -0.04 2.15 2.22 2czyA17 MET 62 HB3 -0.11 -0.04 -0.01 -0.04 2.03 1.83 2czyA17 MET 62 HG2 -0.20 -0.03 0.00 -0.04 2.63 2.36 2czyA17 MET 62 HG3 -0.20 -0.04 0.04 -0.04 2.56 2.32 2czyA17 MET 62 HE3 -0.32 -0.02 -0.10 -0.04 2.10 1.61 2czyA17 LYS 63 H -0.08 0.50 -0.16 -0.55 8.42 8.12 2czyA17 LYS 63 HA -0.02 0.06 0.53 -0.75 4.32 4.14 2czyA17 LYS 63 HB2 -0.04 0.06 0.03 -0.04 1.87 1.88 2czyA17 LYS 63 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 2czyA17 LYS 63 HG2 -0.07 -0.02 0.07 -0.04 1.46 1.40 2czyA17 LYS 63 HG3 -0.07 0.03 0.01 -0.04 1.46 1.39 2czyA17 LYS 63 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 2czyA17 LYS 63 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.56 2czyA17 LYS 63 HE2 -0.07 0.01 -0.05 -0.04 2.99 2.84 2czyA17 LYS 63 HE3 -0.07 -0.02 -0.11 -0.04 2.99 2.76 2czyA17 GLU 64 H -0.02 0.43 -0.20 -0.55 8.60 8.27 2czyA17 GLU 64 HA -0.01 0.05 0.44 -0.75 4.29 4.01 2czyA17 GLU 64 HB2 -0.02 0.25 0.19 -0.04 2.09 2.47 2czyA17 GLU 64 HB3 0.02 0.05 0.06 -0.04 1.99 2.09 2czyA17 GLU 64 HG2 0.00 -0.06 -0.00 -0.04 2.34 2.25 2czyA17 GLU 64 HG3 -0.01 -0.05 0.10 -0.04 2.34 2.34 2czyA17 PHE 65 H 0.12 0.41 -0.27 -0.55 8.34 8.05 2czyA17 PHE 65 HA -0.03 0.10 0.56 -0.75 4.62 4.49 2czyA17 PHE 65 HB2 -0.04 0.07 0.10 -0.04 3.15 3.24 2czyA17 PHE 65 HB3 -0.04 0.05 0.10 -0.04 3.06 3.13 2czyA17 PHE 65 HD2 -0.02 0.04 -0.16 -0.04 7.28 7.10 2czyA17 PHE 65 HE2 -0.01 -0.10 -0.24 -0.04 7.38 6.99 2czyA17 PHE 65 HZ 0.00 -0.05 -0.04 -0.04 7.32 7.19 2czyA17 LYS 66 H 0.10 0.44 -0.09 -0.55 8.42 8.32 2czyA17 LYS 66 HA -0.01 0.03 0.39 -0.75 4.32 3.98 2czyA17 LYS 66 HB2 0.03 0.30 0.25 -0.04 1.87 2.41 2czyA17 LYS 66 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.75 2czyA17 LYS 66 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 2czyA17 LYS 66 HG3 0.05 -0.03 0.07 -0.04 1.46 1.51 2czyA17 LYS 66 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 2czyA17 LYS 66 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 2czyA17 LYS 66 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2czyA17 LYS 66 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2czyA17 SER 67 H -0.03 0.34 -0.49 -0.55 8.46 7.73 2czyA17 SER 67 HA -0.04 0.02 0.38 -0.75 4.49 4.10 2czyA17 SER 67 HB2 -0.04 -0.06 0.04 -0.04 3.95 3.85 2czyA17 SER 67 HB3 -0.03 -0.00 0.09 -0.04 3.93 3.95 2czyA17 GLN 68 H -0.17 0.38 -0.71 -0.55 8.47 7.43 2czyA17 GLN 68 HA -0.27 0.07 0.27 -0.75 4.36 3.67 2czyA17 GLN 68 HB2 -0.11 0.03 -0.37 -0.04 2.15 1.66 2czyA17 GLN 68 HB3 -0.09 0.04 0.37 -0.04 2.02 2.30 2czyA17 GLN 68 HG2 -0.09 -0.06 0.09 -0.04 2.40 2.29 2czyA17 GLN 68 HG3 -0.17 -0.01 0.05 -0.04 2.39 2.22 2czyA17 GLN 68 HE21 -0.07 0.04 -0.01 -0.04 6.97 6.89 2czyA17 GLN 68 HE22 -0.06 -0.06 -0.00 -0.04 7.69 7.53 2czyA17 SER 69 H -0.12 0.23 0.05 -0.55 8.46 8.07 2czyA17 SER 69 HA -0.06 0.19 0.91 -0.75 4.49 4.78 2czyA17 SER 69 HB2 -0.04 0.04 0.16 -0.04 3.95 4.08 2czyA17 SER 69 HB3 -0.03 -0.07 -0.01 -0.04 3.93 3.78 2czyA17 ILE 70 H -0.02 0.25 0.10 -0.55 8.25 8.02 2czyA17 ILE 70 HA 0.01 0.03 0.52 -0.75 4.18 3.99 2czyA17 ILE 70 HB 0.03 -0.00 0.03 -0.04 1.89 1.90 2czyA17 ILE 70 HG12 0.09 0.22 -0.16 -0.04 1.49 1.61 2czyA17 ILE 70 HG13 0.03 -0.12 0.07 -0.04 1.21 1.15 2czyA17 ILE 70 HG23 0.17 0.03 -0.23 -0.04 0.93 0.87 2czyA17 ILE 70 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 2czyA17 ASP 71 H 0.03 0.03 0.14 -0.55 8.40 8.06 2czyA17 ASP 71 HA 0.07 0.24 0.53 -0.75 4.63 4.71 2czyA17 ASP 71 HB2 0.01 -0.09 0.10 -0.04 2.71 2.69 2czyA17 ASP 71 HB3 0.00 -0.09 0.20 -0.04 2.70 2.77 2czyA17 THR 72 H 0.07 0.17 0.15 -0.55 8.28 8.13 2czyA17 THR 72 HA 0.03 0.14 0.44 -0.75 4.39 4.24 2czyA17 THR 72 HB -0.24 0.04 0.01 -0.04 4.32 4.09 2czyA17 THR 72 HG23 0.03 0.03 0.05 -0.04 1.22 1.28 2czyA17 PRO 73 HA -0.09 0.12 0.35 -0.51 4.44 4.31 2czyA17 PRO 73 HB2 -0.05 0.01 -0.01 -0.04 2.28 2.20 2czyA17 PRO 73 HB3 -0.06 0.09 0.06 -0.04 2.02 2.07 2czyA17 PRO 73 HG2 -0.10 0.07 0.06 -0.04 2.03 2.03 2czyA17 PRO 73 HG3 -0.25 0.11 0.08 -0.04 2.03 1.92 2czyA17 PRO 73 HD2 -0.07 -0.02 0.07 -0.04 3.68 3.63 2czyA17 PRO 73 HD3 -0.28 0.15 0.19 -0.04 3.65 3.68 2czyA17 GLY 74 H -0.01 0.10 -0.48 -0.55 8.43 7.50 2czyA17 GLY 74 HA2 -0.02 0.06 0.38 -0.51 4.01 3.91 2czyA17 GLY 74 HA3 0.00 0.04 0.22 -0.51 4.01 3.76 2czyA17 VAL 75 H -0.02 0.36 -0.36 -0.55 8.24 7.67 2czyA17 VAL 75 HA -0.07 0.05 0.48 -0.75 4.13 3.84 2czyA17 VAL 75 HB -0.17 0.08 0.14 -0.04 2.12 2.13 2czyA17 VAL 75 HG13 -0.19 -0.01 -0.07 -0.04 0.97 0.66 2czyA17 VAL 75 HG23 -0.10 -0.03 -0.02 -0.04 0.95 0.75 2czyA17 ILE 76 H -0.04 0.52 -0.01 -0.55 8.25 8.16 2czyA17 ILE 76 HA -0.02 0.07 0.39 -0.75 4.18 3.86 2czyA17 ILE 76 HB 0.01 0.01 0.09 -0.04 1.89 1.96 2czyA17 ILE 76 HG12 0.11 0.11 -0.07 -0.04 1.49 1.60 2czyA17 ILE 76 HG13 0.02 -0.02 0.02 -0.04 1.21 1.19 2czyA17 ILE 76 HG23 0.08 0.02 -0.09 -0.04 0.93 0.90 2czyA17 ILE 76 HD13 -0.03 -0.02 -0.29 -0.04 0.88 0.50 2czyA17 ARG 77 H -0.03 0.56 -0.09 -0.55 8.46 8.35 2czyA17 ARG 77 HA -0.02 0.02 0.37 -0.75 4.34 3.96 2czyA17 ARG 77 HB2 -0.03 0.08 0.11 -0.04 1.90 2.03 2czyA17 ARG 77 HB3 -0.02 -0.01 -0.05 -0.04 1.80 1.67 2czyA17 ARG 77 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.68 2czyA17 ARG 77 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.59 2czyA17 ARG 77 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2czyA17 ARG 77 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 2czyA17 ARG 78 H -0.06 0.40 -0.34 -0.55 8.46 7.90 2czyA17 ARG 78 HA -0.08 0.00 0.36 -0.75 4.34 3.86 2czyA17 ARG 78 HB2 -0.09 0.17 0.20 -0.04 1.90 2.15 2czyA17 ARG 78 HB3 -0.10 -0.05 0.01 -0.04 1.80 1.62 2czyA17 ARG 78 HG2 -0.06 -0.07 0.05 -0.04 1.67 1.55 2czyA17 ARG 78 HG3 -0.05 -0.00 0.09 -0.04 1.67 1.67 2czyA17 ARG 78 HD2 -0.03 0.10 -0.06 -0.04 3.22 3.19 2czyA17 ARG 78 HD3 -0.06 -0.05 0.01 -0.04 3.22 3.09 2czyA17 VAL 79 H -0.15 0.38 -0.49 -0.55 8.24 7.43 2czyA17 VAL 79 HA -0.35 0.04 0.59 -0.75 4.13 3.66 2czyA17 VAL 79 HB -0.36 0.11 0.15 -0.04 2.12 1.98 2czyA17 VAL 79 HG13 -0.32 -0.03 -0.08 -0.04 0.97 0.50 2czyA17 VAL 79 HG23 -0.40 -0.03 -0.01 -0.04 0.95 0.47 2czyA17 SER 80 H -0.09 0.74 0.09 -0.55 8.46 8.65 2czyA17 SER 80 HA 0.04 0.05 0.29 -0.75 4.49 4.12 2czyA17 SER 80 HB2 0.03 -0.05 -0.11 -0.04 3.95 3.78 2czyA17 SER 80 HB3 0.04 0.04 0.01 -0.04 3.93 3.98 2czyA17 GLN 81 H -0.10 0.27 -0.74 -0.55 8.47 7.36 2czyA17 GLN 81 HA 0.08 0.10 0.67 -0.75 4.36 4.46 2czyA17 GLN 81 HB2 -0.05 0.18 0.06 -0.04 2.15 2.29 2czyA17 GLN 81 HB3 -0.02 -0.03 -0.08 -0.04 2.02 1.85 2czyA17 GLN 81 HG2 0.02 -0.00 -0.10 -0.04 2.40 2.27 2czyA17 GLN 81 HG3 0.00 -0.03 -0.05 -0.04 2.39 2.27 2czyA17 GLN 81 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2czyA17 GLN 81 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2czyA17 LEU 82 H -0.30 0.32 -0.13 -0.55 8.37 7.72 2czyA17 LEU 82 HA -0.39 0.01 0.46 -0.75 4.35 3.68 2czyA17 LEU 82 HB2 -0.44 0.31 0.27 -0.04 1.64 1.73 2czyA17 LEU 82 HB3 -1.38 0.01 0.09 -0.04 1.64 0.32 2czyA17 LEU 82 HG -0.49 -0.06 0.12 -0.04 1.64 1.17 2czyA17 LEU 82 HD13 -0.21 -0.00 0.06 -0.04 0.93 0.74 2czyA17 LEU 82 HD23 -0.22 0.03 -0.01 -0.04 0.89 0.65 2czyA17 PHE 83 H -0.32 0.49 -0.40 -0.55 8.34 7.55 2czyA17 PHE 83 HA -0.04 0.12 0.90 -0.75 4.62 4.85 2czyA17 PHE 83 HB2 0.02 0.08 0.07 -0.04 3.15 3.28 2czyA17 PHE 83 HB3 0.10 -0.09 0.20 -0.04 3.06 3.24 2czyA17 PHE 83 HD2 0.08 0.05 -0.15 -0.04 7.28 7.22 2czyA17 PHE 83 HE2 -0.17 0.00 -0.08 -0.04 7.38 7.10 2czyA17 PHE 83 HZ -0.85 -0.02 -0.05 -0.04 7.32 6.36 2czyA17 HIS 84 H -0.41 0.39 -0.43 -0.55 8.41 7.42 2czyA17 HIS 84 HA 0.06 0.18 0.43 -0.75 4.63 4.55 2czyA17 HIS 84 HB2 0.01 -0.10 0.12 -0.04 3.26 3.25 2czyA17 HIS 84 HB3 0.00 0.11 0.21 -0.04 3.20 3.48 2czyA17 HIS 84 HD2 0.01 -0.01 -0.37 -0.04 6.97 6.56 2czyA17 HIS 84 HE1 -0.04 -0.06 0.01 -0.04 7.75 7.61 2czyA17 GLU 85 H 0.06 -0.01 -0.48 -0.55 8.60 7.62 2czyA17 GLU 85 HA 0.13 0.19 0.76 -0.75 4.29 4.61 2czyA17 GLU 85 HB2 0.21 -0.00 -0.01 -0.04 2.09 2.24 2czyA17 GLU 85 HB3 -0.11 -0.00 -0.02 -0.04 1.99 1.82 2czyA17 GLU 85 HG2 -0.02 0.00 0.05 -0.04 2.34 2.33 2czyA17 GLU 85 HG3 0.05 -0.00 0.03 -0.04 2.34 2.37 2czyA17 HIS 86 H 0.14 0.02 -0.17 -0.55 8.41 7.85 2czyA17 HIS 86 HA 0.01 0.22 0.85 -0.75 4.63 4.96 2czyA17 HIS 86 HB2 0.07 0.01 0.17 -0.04 3.26 3.47 2czyA17 HIS 86 HB3 -0.10 -0.14 0.01 -0.04 3.20 2.93 2czyA17 HIS 86 HD2 -0.05 0.09 -0.00 -0.04 6.97 6.96 2czyA17 HIS 86 HE1 -0.74 0.12 -0.04 -0.04 7.75 7.05 2czyA17 PRO 87 HA 0.10 0.20 0.48 -0.51 4.44 4.71 2czyA17 PRO 87 HB2 0.05 0.03 -0.01 -0.04 2.28 2.30 2czyA17 PRO 87 HB3 0.06 0.14 0.07 -0.04 2.02 2.25 2czyA17 PRO 87 HG2 0.03 -0.08 0.15 -0.04 2.03 2.09 2czyA17 PRO 87 HG3 0.05 0.12 0.10 -0.04 2.03 2.25 2czyA17 PRO 87 HD2 0.12 0.03 0.29 -0.04 3.68 4.08 2czyA17 PRO 87 HD3 0.11 0.42 0.22 -0.04 3.65 4.35 2czyA17 ASP 88 H 0.01 0.22 0.03 -0.55 8.40 8.11 2czyA17 ASP 88 HA 0.01 0.09 0.36 -0.75 4.63 4.34 2czyA17 ASP 88 HB2 -0.06 0.02 0.12 -0.04 2.71 2.75 2czyA17 ASP 88 HB3 -0.13 0.04 -0.05 -0.04 2.70 2.52 2czyA17 LEU 89 H -0.00 0.09 -0.92 -0.55 8.37 6.99 2czyA17 LEU 89 HA -0.18 0.13 0.60 -0.75 4.35 4.14 2czyA17 LEU 89 HB2 -0.08 0.10 0.07 -0.04 1.64 1.68 2czyA17 LEU 89 HB3 -0.56 0.06 -0.06 -0.04 1.64 1.05 2czyA17 LEU 89 HG -0.50 -0.03 -0.12 -0.04 1.64 0.94 2czyA17 LEU 89 HD13 -0.24 0.00 -0.02 -0.04 0.93 0.64 2czyA17 LEU 89 HD23 -1.62 0.00 -0.06 -0.04 0.89 -0.83 2czyA17 ILE 90 H 0.14 0.39 0.07 -0.55 8.25 8.30 2czyA17 ILE 90 HA 0.27 0.02 0.34 -0.75 4.18 4.06 2czyA17 ILE 90 HB 0.19 0.12 0.13 -0.04 1.89 2.28 2czyA17 ILE 90 HG12 0.13 0.06 -0.05 -0.04 1.49 1.59 2czyA17 ILE 90 HG13 0.16 -0.14 0.07 -0.04 1.21 1.26 2czyA17 ILE 90 HG23 0.12 -0.00 0.11 -0.04 0.93 1.12 2czyA17 ILE 90 HD13 0.10 -0.02 0.02 -0.04 0.88 0.93 2czyA17 VAL 91 H 0.13 0.41 -0.39 -0.55 8.24 7.84 2czyA17 VAL 91 HA 0.12 0.12 0.50 -0.75 4.13 4.13 2czyA17 VAL 91 HB 0.07 -0.04 0.04 -0.04 2.12 2.15 2czyA17 VAL 91 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.87 2czyA17 VAL 91 HG23 0.07 -0.03 -0.07 -0.04 0.95 0.88 2czyA17 GLY 92 H 0.17 0.33 -0.23 -0.55 8.43 8.15 2czyA17 GLY 92 HA2 0.17 0.01 0.35 -0.51 4.01 4.02 2czyA17 GLY 92 HA3 0.34 0.09 0.33 -0.51 4.01 4.26 2czyA17 PHE 93 H 0.46 0.44 -0.47 -0.55 8.34 8.22 2czyA17 PHE 93 HA 0.07 0.05 0.47 -0.75 4.62 4.45 2czyA17 PHE 93 HB2 0.25 0.07 0.03 -0.04 3.15 3.45 2czyA17 PHE 93 HB3 0.17 0.11 -0.01 -0.04 3.06 3.29 2czyA17 PHE 93 HD2 -0.18 0.02 -0.13 -0.04 7.28 6.96 2czyA17 PHE 93 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.27 2czyA17 PHE 93 HZ -0.12 -0.02 -0.08 -0.04 7.32 7.06 2czyA17 ASN 94 H 0.29 0.32 -0.28 -0.55 8.53 8.31 2czyA17 ASN 94 HA 0.20 -0.03 0.49 -0.75 4.76 4.67 2czyA17 ASN 94 HB2 0.16 0.21 0.27 -0.04 2.88 3.48 2czyA17 ASN 94 HB3 0.11 0.08 0.17 -0.04 2.79 3.11 2czyA17 ASN 94 HD21 0.08 -0.00 0.03 -0.04 7.03 7.09 2czyA17 ASN 94 HD22 0.06 -0.04 0.02 -0.04 7.74 7.74 2czyA17 ALA 95 H 0.10 0.34 -0.51 -0.55 8.40 7.79 2czyA17 ALA 95 HA -0.06 0.07 0.40 -0.75 4.34 4.00 2czyA17 ALA 95 HB3 -0.16 0.00 0.04 -0.04 1.41 1.25 2czyA17 PHE 96 H 0.09 0.36 -0.68 -0.55 8.34 7.56 2czyA17 PHE 96 HA -0.14 0.07 0.78 -0.75 4.62 4.57 2czyA17 PHE 96 HB2 -0.56 0.24 0.13 -0.04 3.15 2.92 2czyA17 PHE 96 HB3 -0.33 -0.09 0.01 -0.04 3.06 2.60 2czyA17 PHE 96 HD2 -0.27 0.05 0.09 -0.04 7.28 7.11 2czyA17 PHE 96 HE2 -0.13 -0.05 -0.13 -0.04 7.38 7.02 2czyA17 PHE 96 HZ -0.06 -0.02 -0.20 -0.04 7.32 6.99 2czyA17 LEU 97 H 0.04 0.20 -0.03 -0.55 8.37 8.04 2czyA17 LEU 97 HA 0.04 0.09 0.80 -0.75 4.35 4.52 2czyA17 LEU 97 HB2 0.11 0.05 0.11 -0.04 1.64 1.86 2czyA17 LEU 97 HB3 0.11 -0.01 0.06 -0.04 1.64 1.77 2czyA17 LEU 97 HG 0.01 0.05 0.02 -0.04 1.64 1.67 2czyA17 LEU 97 HD13 0.24 -0.00 -0.02 -0.04 0.93 1.10 2czyA17 LEU 97 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.70 2czyA17 PRO 98 HA -0.00 0.10 0.27 -0.51 4.44 4.30 2czyA17 PRO 98 HB2 -0.02 -0.18 -0.00 -0.04 2.28 2.04 2czyA17 PRO 98 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 2czyA17 PRO 98 HG2 0.02 -0.00 0.08 -0.04 2.03 2.09 2czyA17 PRO 98 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 2czyA17 PRO 98 HD2 0.08 0.04 0.16 -0.04 3.68 3.92 2czyA17 PRO 98 HD3 0.04 0.27 0.26 -0.04 3.65 4.18 2czyA17 LEU 99 H -0.01 0.10 0.12 -0.55 8.37 8.02 2czyA17 LEU 99 HA 0.01 0.18 0.37 -0.75 4.35 4.16 2czyA17 LEU 99 HB2 -0.01 -0.01 0.13 -0.04 1.64 1.70 2czyA17 LEU 99 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 2czyA17 LEU 99 HG 0.00 0.05 0.07 -0.04 1.64 1.72 2czyA17 LEU 99 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 2czyA17 LEU 99 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2czyA17 GLY 100 H -0.06 -0.04 -0.27 -0.55 8.43 7.52 2czyA17 GLY 100 HA2 -0.10 0.07 0.36 -0.51 4.01 3.83 2czyA17 GLY 100 HA3 -0.23 -0.03 0.27 -0.51 4.01 3.51 2czyA17 TYR 101 H -0.07 0.04 -0.19 -0.55 8.29 7.52 2czyA17 TYR 101 HA 0.03 0.15 0.63 -0.75 4.56 4.62 2czyA17 TYR 101 HB2 0.03 -0.01 0.12 -0.04 3.06 3.16 2czyA17 TYR 101 HB3 0.04 -0.00 0.08 -0.04 2.98 3.06 2czyA17 TYR 101 HD2 0.03 0.07 -0.02 -0.04 7.15 7.20 2czyA17 TYR 101 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 2czyA17 ARG 102 H 0.10 0.40 -0.34 -0.55 8.46 8.07 2czyA17 ARG 102 HA 0.11 0.18 0.46 -0.75 4.34 4.33 2czyA17 ARG 102 HB2 0.07 -0.01 0.06 -0.04 1.90 1.98 2czyA17 ARG 102 HB3 0.06 0.11 0.02 -0.04 1.80 1.95 2czyA17 ARG 102 HG2 0.07 -0.04 0.03 -0.04 1.67 1.69 2czyA17 ARG 102 HG3 0.06 -0.01 -0.28 -0.04 1.67 1.40 2czyA17 ARG 102 HD2 0.03 0.14 0.07 -0.04 3.22 3.42 2czyA17 ARG 102 HD3 0.04 -0.07 0.02 -0.04 3.22 3.16 2czyA17 ILE 103 H 0.12 0.16 0.17 -0.55 8.25 8.16 2czyA17 ILE 103 HA 0.10 0.01 0.67 -0.75 4.18 4.20 2czyA17 ILE 103 HB 0.20 -0.04 0.06 -0.04 1.89 2.08 2czyA17 ILE 103 HG12 0.10 0.23 -0.08 -0.04 1.49 1.69 2czyA17 ILE 103 HG13 0.07 -0.15 0.05 -0.04 1.21 1.13 2czyA17 ILE 103 HG23 0.17 0.06 0.12 -0.04 0.93 1.23 2czyA17 ILE 103 HD13 0.06 -0.03 0.00 -0.04 0.88 0.87 2czyA17 ASP 104 H 0.06 0.02 0.09 -0.55 8.40 8.03 2czyA17 ASP 104 HA 0.05 0.08 0.31 -0.75 4.63 4.33 2czyA17 ASP 104 HB2 0.04 -0.04 0.04 -0.04 2.71 2.72 2czyA17 ASP 104 HB3 0.04 -0.03 0.07 -0.04 2.70 2.74 2czyA17 ILE 105 H 0.05 0.14 0.11 -0.55 8.25 8.00 2czyA17 ILE 105 HA 0.07 0.19 0.73 -0.75 4.18 4.42 2czyA17 ILE 105 HB 0.05 0.09 0.00 -0.04 1.89 2.00 2czyA17 ILE 105 HG12 0.04 0.00 -0.05 -0.04 1.49 1.44 2czyA17 ILE 105 HG13 0.04 -0.13 0.12 -0.04 1.21 1.21 2czyA17 ILE 105 HG23 0.07 0.01 -0.22 -0.04 0.93 0.75 2czyA17 ILE 105 HD13 0.03 -0.00 -0.11 -0.04 0.88 0.76 2czyA17 PRO 106 HA 0.03 0.02 0.47 -0.51 4.44 4.46 2czyA17 PRO 106 HB2 0.05 -0.01 0.05 -0.04 2.28 2.33 2czyA17 PRO 106 HB3 0.07 0.01 0.13 -0.04 2.02 2.19 2czyA17 PRO 106 HG2 0.08 0.02 0.02 -0.04 2.03 2.12 2czyA17 PRO 106 HG3 0.13 0.08 0.15 -0.04 2.03 2.34 2czyA17 PRO 106 HD2 0.08 0.08 0.20 -0.04 3.68 4.00 2czyA17 PRO 106 HD3 0.09 0.18 0.11 -0.04 3.65 3.99 2czyA17 LYS 107 H 0.02 0.09 0.09 -0.55 8.42 8.06 2czyA17 LYS 107 HA 0.02 0.12 0.22 -0.75 4.32 3.93 2czyA17 LYS 107 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2czyA17 LYS 107 HB3 0.01 0.01 0.09 -0.04 1.79 1.86 2czyA17 LYS 107 HG2 -0.00 -0.02 0.09 -0.04 1.46 1.49 2czyA17 LYS 107 HG3 -0.00 0.02 0.04 -0.04 1.46 1.48 2czyA17 LYS 107 HD2 -0.00 0.00 0.04 -0.04 1.69 1.68 2czyA17 LYS 107 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.69 2czyA17 LYS 107 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 2czyA17 LYS 107 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94