============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 14 0.840 11.155 -19.328 -2.746 -99.200 -91.000 HIS 19 0.900 21.756 -6.001 -7.895 -99.200 -91.000 PHE 22 1.000 18.478 -4.497 -10.192 -99.200 -91.000 PHE 32 1.000 29.261 -18.399 -15.117 -99.200 -91.000 HIS 35 0.900 19.837 -8.478 -20.035 -99.200 -91.000 HIS 55 0.900 1.307 -11.632 -8.963 -99.200 -91.000 HIS 57 0.900 4.635 -10.252 -2.375 -99.200 -91.000 PHE 58 1.000 14.018 -5.385 -3.537 -99.200 -91.000 TYR 72 0.840 -0.371 25.426 5.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2conA9 GLY 1 HA2 0.00 -0.06 0.18 -0.51 4.01 3.62 2conA9 GLY 1 HA3 0.00 -0.04 0.11 -0.51 4.01 3.57 2conA9 SER 2 H 0.00 0.13 0.01 -0.55 8.46 8.06 2conA9 SER 2 HA 0.00 0.20 0.88 -0.75 4.49 4.83 2conA9 SER 2 HB2 0.00 -0.05 0.07 -0.04 3.95 3.93 2conA9 SER 2 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 2conA9 SER 3 H 0.00 0.29 0.06 -0.55 8.46 8.27 2conA9 SER 3 HA 0.00 0.11 0.95 -0.75 4.49 4.80 2conA9 SER 3 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2conA9 SER 3 HB3 0.00 -0.00 -0.11 -0.04 3.93 3.78 2conA9 GLY 4 H 0.00 0.10 0.06 -0.55 8.43 8.05 2conA9 GLY 4 HA2 0.00 -0.04 0.38 -0.51 4.01 3.84 2conA9 GLY 4 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 2conA9 SER 5 H 0.00 0.12 0.02 -0.55 8.46 8.06 2conA9 SER 5 HA 0.00 0.21 0.92 -0.75 4.49 4.88 2conA9 SER 5 HB2 0.00 -0.04 0.16 -0.04 3.95 4.03 2conA9 SER 5 HB3 0.00 0.09 0.04 -0.04 3.93 4.02 2conA9 SER 6 H 0.00 0.20 -0.01 -0.55 8.46 8.10 2conA9 SER 6 HA 0.00 -0.02 0.29 -0.75 4.49 4.01 2conA9 SER 6 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 2conA9 SER 6 HB3 0.00 0.06 -0.05 -0.04 3.93 3.90 2conA9 GLY 7 H 0.00 0.05 0.13 -0.55 8.43 8.07 2conA9 GLY 7 HA2 0.00 0.05 0.39 -0.51 4.01 3.93 2conA9 GLY 7 HA3 0.00 -0.02 0.37 -0.51 4.01 3.84 2conA9 VAL 8 H 0.00 0.21 0.25 -0.55 8.24 8.16 2conA9 VAL 8 HA 0.00 0.08 0.94 -0.75 4.13 4.40 2conA9 VAL 8 HB 0.00 0.03 -0.11 -0.04 2.12 2.00 2conA9 VAL 8 HG13 0.00 -0.02 0.06 -0.04 0.97 0.97 2conA9 VAL 8 HG23 0.00 -0.03 -0.02 -0.04 0.95 0.86 2conA9 ARG 9 H -0.00 0.10 0.10 -0.55 8.46 8.10 2conA9 ARG 9 HA -0.00 -0.04 0.33 -0.75 4.34 3.88 2conA9 ARG 9 HB2 -0.01 0.01 0.11 -0.04 1.90 1.98 2conA9 ARG 9 HB3 -0.00 -0.02 0.14 -0.04 1.80 1.88 2conA9 ARG 9 HG2 -0.00 -0.07 -0.03 -0.04 1.67 1.52 2conA9 ARG 9 HG3 -0.00 0.15 -0.19 -0.04 1.67 1.59 2conA9 ARG 9 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 2conA9 ARG 9 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2conA9 GLU 10 H 0.00 0.01 0.17 -0.55 8.60 8.24 2conA9 GLU 10 HA 0.01 0.16 0.54 -0.75 4.29 4.24 2conA9 GLU 10 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 2conA9 GLU 10 HB3 0.02 -0.03 -0.05 -0.04 1.99 1.89 2conA9 GLU 10 HG2 0.03 0.01 -0.04 -0.04 2.34 2.30 2conA9 GLU 10 HG3 0.02 0.05 0.09 -0.04 2.34 2.45 2conA9 ALA 11 H 0.02 0.15 0.12 -0.55 8.40 8.14 2conA9 ALA 11 HA 0.02 0.17 0.77 -0.75 4.34 4.55 2conA9 ALA 11 HB3 0.02 0.02 0.09 -0.04 1.41 1.51 2conA9 ARG 12 H 0.03 0.28 0.06 -0.55 8.46 8.27 2conA9 ARG 12 HA 0.13 0.11 0.77 -0.75 4.34 4.59 2conA9 ARG 12 HB2 -0.03 0.02 0.11 -0.04 1.90 1.95 2conA9 ARG 12 HB3 0.23 0.00 -0.06 -0.04 1.80 1.93 2conA9 ARG 12 HG2 0.08 0.01 -0.19 -0.04 1.67 1.53 2conA9 ARG 12 HG3 0.01 0.04 -0.12 -0.04 1.67 1.57 2conA9 ARG 12 HD2 0.19 -0.00 -0.05 -0.04 3.22 3.31 2conA9 ARG 12 HD3 0.05 -0.00 -0.05 -0.04 3.22 3.18 2conA9 SER 13 H 0.15 0.20 0.17 -0.55 8.46 8.43 2conA9 SER 13 HA 0.13 0.12 0.79 -0.75 4.49 4.77 2conA9 SER 13 HB2 0.06 0.20 0.29 -0.04 3.95 4.47 2conA9 SER 13 HB3 0.06 -0.01 0.00 -0.04 3.93 3.94 2conA9 TYR 14 H 0.23 0.23 0.20 -0.55 8.29 8.41 2conA9 TYR 14 HA 0.02 0.18 1.06 -0.75 4.56 5.07 2conA9 TYR 14 HB2 0.02 0.01 0.01 -0.04 3.06 3.05 2conA9 TYR 14 HB3 0.02 0.02 -0.06 -0.04 2.98 2.92 2conA9 TYR 14 HD2 0.02 -0.09 -0.62 -0.04 7.15 6.42 2conA9 TYR 14 HE2 0.01 -0.01 -0.12 -0.04 6.85 6.69 2conA9 ILE 15 H 0.04 0.85 0.37 -0.55 8.25 8.96 2conA9 ILE 15 HA 0.06 0.13 0.79 -0.75 4.18 4.41 2conA9 ILE 15 HB 0.03 0.01 0.01 -0.04 1.89 1.90 2conA9 ILE 15 HG12 -0.01 -0.02 -0.21 -0.04 1.49 1.21 2conA9 ILE 15 HG13 -0.01 0.15 -0.05 -0.04 1.21 1.26 2conA9 ILE 15 HG23 0.02 0.01 -0.48 -0.04 0.93 0.44 2conA9 ILE 15 HD13 0.02 -0.02 -0.40 -0.04 0.88 0.44 2conA9 LEU 16 H 0.04 0.27 0.20 -0.55 8.37 8.34 2conA9 LEU 16 HA 0.05 0.21 0.77 -0.75 4.35 4.62 2conA9 LEU 16 HB2 0.04 -0.03 0.16 -0.04 1.64 1.77 2conA9 LEU 16 HB3 0.03 -0.05 -0.16 -0.04 1.64 1.43 2conA9 LEU 16 HG 0.05 -0.01 0.02 -0.04 1.64 1.66 2conA9 LEU 16 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 2conA9 LEU 16 HD23 0.05 0.01 -0.23 -0.04 0.89 0.68 2conA9 ARG 17 H 0.04 0.67 0.25 -0.55 8.46 8.88 2conA9 ARG 17 HA 0.03 0.15 1.00 -0.75 4.34 4.76 2conA9 ARG 17 HB2 0.05 -0.05 0.01 -0.04 1.90 1.87 2conA9 ARG 17 HB3 0.08 0.00 0.15 -0.04 1.80 1.99 2conA9 ARG 17 HG2 0.07 0.15 -0.11 -0.04 1.67 1.74 2conA9 ARG 17 HG3 0.05 -0.05 -0.14 -0.04 1.67 1.49 2conA9 ARG 17 HD2 0.09 -0.05 -0.09 -0.04 3.22 3.12 2conA9 ARG 17 HD3 0.16 -0.02 -0.06 -0.04 3.22 3.26 2conA9 CYS 18 H -0.00 0.45 0.27 -0.55 8.50 8.67 2conA9 CYS 18 HA -0.02 0.10 0.51 -0.75 4.58 4.42 2conA9 CYS 18 HB2 -0.00 0.06 0.07 -0.04 2.97 3.05 2conA9 CYS 18 HB3 -0.04 -0.16 0.07 -0.04 2.97 2.80 2conA9 HIS 19 H -0.06 0.07 0.26 -0.55 8.41 8.13 2conA9 HIS 19 HA -0.83 0.32 1.00 -0.75 4.63 4.36 2conA9 HIS 19 HB2 -0.21 0.06 0.06 -0.04 3.26 3.13 2conA9 HIS 19 HB3 -0.24 -0.01 0.10 -0.04 3.20 3.01 2conA9 HIS 19 HD2 -0.09 0.03 -0.02 -0.04 6.97 6.85 2conA9 HIS 19 HE1 0.05 0.02 -0.03 -0.04 7.75 7.74 2conA9 GLY 20 H -0.05 0.06 0.19 -0.55 8.43 8.08 2conA9 GLY 20 HA2 -0.02 0.15 0.34 -0.51 4.01 3.97 2conA9 GLY 20 HA3 -0.02 0.02 0.30 -0.51 4.01 3.80 2conA9 CYS 21 H -0.10 -0.33 -0.79 -0.55 8.50 6.73 2conA9 CYS 21 HA 0.03 0.30 0.80 -0.75 4.58 4.96 2conA9 CYS 21 HB2 -0.27 0.11 -0.05 -0.04 2.97 2.72 2conA9 CYS 21 HB3 0.20 0.02 -0.21 -0.04 2.97 2.93 2conA9 PHE 22 H -0.22 -0.35 -0.47 -0.55 8.34 6.75 2conA9 PHE 22 HA -0.14 0.34 0.33 -0.75 4.62 4.40 2conA9 PHE 22 HB2 -0.14 0.19 -0.33 -0.04 3.15 2.82 2conA9 PHE 22 HB3 -0.15 -0.04 0.27 -0.04 3.06 3.10 2conA9 PHE 22 HD2 -0.18 0.02 -0.06 -0.04 7.28 7.02 2conA9 PHE 22 HE2 -0.26 -0.02 -0.02 -0.04 7.38 7.05 2conA9 PHE 22 HZ -0.38 -0.03 -0.01 -0.04 7.32 6.86 2conA9 LYS 23 H -0.05 -0.12 -0.05 -0.55 8.42 7.64 2conA9 LYS 23 HA -0.04 0.32 0.87 -0.75 4.32 4.71 2conA9 LYS 23 HB2 -0.11 -0.21 -0.08 -0.04 1.87 1.43 2conA9 LYS 23 HB3 -0.05 0.03 0.09 -0.04 1.79 1.82 2conA9 LYS 23 HG2 -0.15 0.14 -0.02 -0.04 1.46 1.39 2conA9 LYS 23 HG3 -0.47 0.06 -0.31 -0.04 1.46 0.70 2conA9 LYS 23 HD2 -0.42 0.06 -0.04 -0.04 1.69 1.25 2conA9 LYS 23 HD3 -0.08 -0.14 -0.01 -0.04 1.68 1.41 2conA9 LYS 23 HE2 -0.04 0.06 0.03 -0.04 2.99 2.99 2conA9 LYS 23 HE3 0.05 0.01 0.02 -0.04 2.99 3.03 2conA9 THR 24 H -0.01 0.24 0.18 -0.55 8.28 8.14 2conA9 THR 24 HA 0.01 0.25 1.01 -0.75 4.39 4.90 2conA9 THR 24 HB 0.01 0.01 -0.07 -0.04 4.32 4.23 2conA9 THR 24 HG23 0.01 -0.01 -0.33 -0.04 1.22 0.85 2conA9 THR 25 H 0.02 0.43 0.20 -0.55 8.28 8.39 2conA9 THR 25 HA 0.02 0.15 0.81 -0.75 4.39 4.62 2conA9 THR 25 HB 0.03 -0.07 -0.15 -0.04 4.32 4.10 2conA9 THR 25 HG23 0.03 0.04 -0.01 -0.04 1.22 1.24 2conA9 SER 26 H 0.02 0.19 0.09 -0.55 8.46 8.21 2conA9 SER 26 HA 0.02 0.09 0.57 -0.75 4.49 4.42 2conA9 SER 26 HB2 0.02 0.04 0.09 -0.04 3.95 4.06 2conA9 SER 26 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 2conA9 ASP 27 H 0.03 0.35 0.23 -0.55 8.40 8.46 2conA9 ASP 27 HA 0.03 0.05 0.48 -0.75 4.63 4.44 2conA9 ASP 27 HB2 0.03 -0.02 -0.29 -0.04 2.71 2.40 2conA9 ASP 27 HB3 0.03 -0.29 0.04 -0.04 2.70 2.44 2conA9 MET 28 H 0.03 0.21 0.11 -0.55 8.47 8.27 2conA9 MET 28 HA 0.04 0.21 0.76 -0.75 4.52 4.78 2conA9 MET 28 HB2 0.03 0.01 0.09 -0.04 2.15 2.24 2conA9 MET 28 HB3 0.03 0.04 0.16 -0.04 2.03 2.23 2conA9 MET 28 HG2 0.04 -0.08 -0.00 -0.04 2.63 2.54 2conA9 MET 28 HG3 0.05 0.04 0.03 -0.04 2.56 2.63 2conA9 MET 28 HE3 0.09 -0.01 -0.14 -0.04 2.10 2.00 2conA9 ASN 29 H 0.03 -0.17 -0.37 -0.55 8.53 7.48 2conA9 ASN 29 HA 0.03 0.25 0.80 -0.75 4.76 5.09 2conA9 ASN 29 HB2 0.02 -0.08 -0.00 -0.04 2.88 2.78 2conA9 ASN 29 HB3 0.02 0.03 -0.04 -0.04 2.79 2.76 2conA9 ASN 29 HD21 0.02 0.01 0.07 -0.04 7.03 7.09 2conA9 ASN 29 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 2conA9 ARG 30 H 0.04 -0.18 -0.03 -0.55 8.46 7.74 2conA9 ARG 30 HA 0.06 0.01 0.33 -0.75 4.34 3.98 2conA9 ARG 30 HB2 0.05 0.00 -0.00 -0.04 1.90 1.91 2conA9 ARG 30 HB3 0.07 0.06 -0.14 -0.04 1.80 1.76 2conA9 ARG 30 HG2 0.05 0.04 0.04 -0.04 1.67 1.75 2conA9 ARG 30 HG3 0.04 -0.05 0.04 -0.04 1.67 1.65 2conA9 ARG 30 HD2 0.04 -0.02 -0.10 -0.04 3.22 3.10 2conA9 ARG 30 HD3 0.05 0.03 -0.06 -0.04 3.22 3.20 2conA9 VAL 31 H 0.14 0.04 0.19 -0.55 8.24 8.05 2conA9 VAL 31 HA 0.09 0.23 0.83 -0.75 4.13 4.53 2conA9 VAL 31 HB 0.12 0.10 0.03 -0.04 2.12 2.33 2conA9 VAL 31 HG13 0.25 -0.03 0.01 -0.04 0.97 1.16 2conA9 VAL 31 HG23 0.20 -0.00 0.05 -0.04 0.95 1.16 2conA9 PHE 32 H 0.27 -0.03 0.06 -0.55 8.34 8.08 2conA9 PHE 32 HA 0.01 0.47 0.96 -0.75 4.62 5.31 2conA9 PHE 32 HB2 0.01 -0.06 0.05 -0.04 3.15 3.11 2conA9 PHE 32 HB3 0.01 0.10 -0.08 -0.04 3.06 3.05 2conA9 PHE 32 HD2 0.00 -0.12 -0.42 -0.04 7.28 6.71 2conA9 PHE 32 HE2 0.00 0.02 -0.08 -0.04 7.38 7.28 2conA9 PHE 32 HZ 0.00 0.00 -0.05 -0.04 7.32 7.24 2conA9 CYS 33 H -0.01 0.10 0.22 -0.55 8.50 8.27 2conA9 CYS 33 HA 0.06 0.12 0.34 -0.75 4.58 4.35 2conA9 CYS 33 HB2 0.01 0.15 0.11 -0.04 2.97 3.20 2conA9 CYS 33 HB3 0.02 -0.27 0.20 -0.04 2.97 2.88 2conA9 GLY 34 H 0.07 0.04 0.11 -0.55 8.43 8.11 2conA9 GLY 34 HA2 0.06 0.27 0.63 -0.51 4.01 4.47 2conA9 GLY 34 HA3 0.06 0.05 0.26 -0.51 4.01 3.87 2conA9 HIS 35 H 0.14 -0.08 0.02 -0.55 8.41 7.95 2conA9 HIS 35 HA 0.02 0.16 0.36 -0.75 4.63 4.41 2conA9 HIS 35 HB2 0.01 0.04 0.07 -0.04 3.26 3.34 2conA9 HIS 35 HB3 0.01 -0.25 0.07 -0.04 3.20 2.99 2conA9 HIS 35 HD2 0.01 0.00 -0.01 -0.04 6.97 6.92 2conA9 HIS 35 HE1 0.02 0.05 -0.06 -0.04 7.75 7.71 2conA9 CYS 36 H 0.18 -0.20 -0.15 -0.55 8.50 7.78 2conA9 CYS 36 HA -0.00 0.31 0.78 -0.75 4.58 4.90 2conA9 CYS 36 HB2 0.06 0.12 -0.11 -0.04 2.97 3.00 2conA9 CYS 36 HB3 0.22 0.04 -0.16 -0.04 2.97 3.03 2conA9 GLY 37 H 0.05 -0.26 -0.18 -0.55 8.43 7.50 2conA9 GLY 37 HA2 0.06 0.18 0.27 -0.51 4.01 4.00 2conA9 GLY 37 HA3 0.06 0.32 0.77 -0.51 4.01 4.65 2conA9 ASN 38 H -0.06 -0.14 0.25 -0.55 8.53 8.04 2conA9 ASN 38 HA -0.17 0.31 0.97 -0.75 4.76 5.12 2conA9 ASN 38 HB2 -0.07 -0.14 0.11 -0.04 2.88 2.74 2conA9 ASN 38 HB3 -0.11 0.02 0.09 -0.04 2.79 2.75 2conA9 ASN 38 HD21 -0.05 0.09 0.07 -0.04 7.03 7.10 2conA9 ASN 38 HD22 -0.07 0.07 0.12 -0.04 7.74 7.82 2conA9 LYS 39 H -0.27 0.19 0.17 -0.55 8.42 7.95 2conA9 LYS 39 HA -0.59 0.42 0.78 -0.75 4.32 4.18 2conA9 LYS 39 HB2 -0.25 -0.04 0.13 -0.04 1.87 1.67 2conA9 LYS 39 HB3 -0.18 0.03 0.17 -0.04 1.79 1.77 2conA9 LYS 39 HG2 -0.96 0.07 0.02 -0.04 1.46 0.54 2conA9 LYS 39 HG3 -0.89 -0.03 -0.05 -0.04 1.46 0.46 2conA9 LYS 39 HD2 0.23 0.00 -0.01 -0.04 1.69 1.88 2conA9 LYS 39 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.61 2conA9 LYS 39 HE2 0.00 0.00 0.06 -0.04 2.99 3.01 2conA9 LYS 39 HE3 0.22 0.01 0.03 -0.04 2.99 3.20 2conA9 THR 40 H -0.14 -0.07 -0.37 -0.55 8.28 7.15 2conA9 THR 40 HA -0.05 0.24 0.87 -0.75 4.39 4.68 2conA9 THR 40 HB -0.07 0.02 -0.12 -0.04 4.32 4.10 2conA9 THR 40 HG23 -0.08 -0.03 0.06 -0.04 1.22 1.12 2conA9 LEU 41 H -0.02 0.30 0.04 -0.55 8.37 8.14 2conA9 LEU 41 HA -0.01 0.09 0.86 -0.75 4.35 4.54 2conA9 LEU 41 HB2 0.01 0.09 -0.08 -0.04 1.64 1.63 2conA9 LEU 41 HB3 0.02 -0.01 -0.25 -0.04 1.64 1.35 2conA9 LEU 41 HG -0.02 0.04 -0.49 -0.04 1.64 1.13 2conA9 LEU 41 HD13 0.03 0.02 -0.35 -0.04 0.93 0.59 2conA9 LEU 41 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.63 2conA9 LYS 42 H 0.03 0.34 0.09 -0.55 8.42 8.33 2conA9 LYS 42 HA 0.03 0.11 0.79 -0.75 4.32 4.49 2conA9 LYS 42 HB2 0.08 0.10 0.17 -0.04 1.87 2.17 2conA9 LYS 42 HB3 0.07 0.07 -0.03 -0.04 1.79 1.87 2conA9 LYS 42 HG2 0.08 0.01 -0.01 -0.04 1.46 1.50 2conA9 LYS 42 HG3 0.03 0.02 0.02 -0.04 1.46 1.49 2conA9 LYS 42 HD2 -0.01 0.02 -0.13 -0.04 1.69 1.53 2conA9 LYS 42 HD3 0.01 -0.16 -0.37 -0.04 1.68 1.12 2conA9 LYS 42 HE2 -0.05 -0.05 -0.07 -0.04 2.99 2.79 2conA9 LYS 42 HE3 0.11 0.05 -0.03 -0.04 2.99 3.08 2conA9 LYS 43 H 0.05 0.15 0.19 -0.55 8.42 8.25 2conA9 LYS 43 HA 0.08 0.13 0.58 -0.75 4.32 4.35 2conA9 LYS 43 HB2 0.07 0.03 0.08 -0.04 1.87 2.01 2conA9 LYS 43 HB3 0.11 -0.02 0.09 -0.04 1.79 1.92 2conA9 LYS 43 HG2 0.31 0.02 -0.12 -0.04 1.46 1.62 2conA9 LYS 43 HG3 0.14 0.00 -0.09 -0.04 1.46 1.47 2conA9 LYS 43 HD2 0.12 -0.02 -0.06 -0.04 1.69 1.69 2conA9 LYS 43 HD3 0.15 -0.02 -0.10 -0.04 1.68 1.67 2conA9 LYS 43 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 2conA9 LYS 43 HE3 0.05 0.02 -0.05 -0.04 2.99 2.96 2conA9 VAL 44 H 0.06 0.71 0.44 -0.55 8.24 8.90 2conA9 VAL 44 HA -0.03 0.11 0.83 -0.75 4.13 4.27 2conA9 VAL 44 HB 0.03 0.06 -0.11 -0.04 2.12 2.06 2conA9 VAL 44 HG13 0.02 -0.02 -0.01 -0.04 0.97 0.91 2conA9 VAL 44 HG23 -0.02 -0.04 0.02 -0.04 0.95 0.87 2conA9 SER 45 H -0.29 0.12 0.18 -0.55 8.46 7.93 2conA9 SER 45 HA -1.12 0.14 0.74 -0.75 4.49 3.49 2conA9 SER 45 HB2 -0.50 0.04 0.07 -0.04 3.95 3.52 2conA9 SER 45 HB3 -1.13 -0.01 0.07 -0.04 3.93 2.82 2conA9 VAL 46 H -0.19 0.66 0.35 -0.55 8.24 8.50 2conA9 VAL 46 HA -0.02 0.16 0.67 -0.75 4.13 4.19 2conA9 VAL 46 HB -0.04 -0.06 -0.06 -0.04 2.12 1.91 2conA9 VAL 46 HG13 -0.05 -0.00 -0.34 -0.04 0.97 0.54 2conA9 VAL 46 HG23 -0.02 -0.00 -0.19 -0.04 0.95 0.69 2conA9 THR 47 H 0.07 0.14 0.24 -0.55 8.28 8.18 2conA9 THR 47 HA 0.06 0.13 0.77 -0.75 4.39 4.59 2conA9 THR 47 HB 0.29 -0.03 0.07 -0.04 4.32 4.62 2conA9 THR 47 HG23 0.11 0.01 -0.11 -0.04 1.22 1.19 2conA9 ILE 48 H 0.05 0.16 0.15 -0.55 8.25 8.06 2conA9 ILE 48 HA -0.00 0.36 0.95 -0.75 4.18 4.73 2conA9 ILE 48 HB 0.03 -0.03 0.18 -0.04 1.89 2.03 2conA9 ILE 48 HG12 0.02 0.00 -0.08 -0.04 1.49 1.40 2conA9 ILE 48 HG13 0.02 0.00 -0.05 -0.04 1.21 1.13 2conA9 ILE 48 HG23 0.01 0.03 -0.16 -0.04 0.93 0.77 2conA9 ILE 48 HD13 -0.01 0.01 -0.27 -0.04 0.88 0.57 2conA9 ASN 49 H 0.03 0.43 0.19 -0.55 8.53 8.63 2conA9 ASN 49 HA 0.08 0.11 0.44 -0.75 4.76 4.64 2conA9 ASN 49 HB2 0.26 0.12 0.06 -0.04 2.88 3.28 2conA9 ASN 49 HB3 0.08 -0.19 0.14 -0.04 2.79 2.77 2conA9 ASN 49 HD21 0.08 0.06 0.04 -0.04 7.03 7.17 2conA9 ASN 49 HD22 0.04 0.05 0.04 -0.04 7.74 7.83 2conA9 ASP 50 H 0.04 0.14 0.16 -0.55 8.40 8.19 2conA9 ASP 50 HA 0.02 0.12 0.33 -0.75 4.63 4.35 2conA9 ASP 50 HB2 0.02 -0.09 0.14 -0.04 2.71 2.75 2conA9 ASP 50 HB3 0.02 0.07 -0.01 -0.04 2.70 2.73 2conA9 ASP 51 H 0.03 -0.05 -0.31 -0.55 8.40 7.52 2conA9 ASP 51 HA 0.01 0.09 0.40 -0.75 4.63 4.38 2conA9 ASP 51 HB2 0.02 -0.12 0.00 -0.04 2.71 2.57 2conA9 ASP 51 HB3 0.01 0.07 -0.09 -0.04 2.70 2.65 2conA9 GLY 52 H 0.01 -0.15 -0.23 -0.55 8.43 7.52 2conA9 GLY 52 HA2 -0.00 0.08 0.22 -0.51 4.01 3.80 2conA9 GLY 52 HA3 -0.00 0.21 0.93 -0.51 4.01 4.64 2conA9 THR 53 H -0.02 -0.02 0.23 -0.55 8.28 7.92 2conA9 THR 53 HA -0.09 0.24 0.94 -0.75 4.39 4.72 2conA9 THR 53 HB -0.20 0.10 0.10 -0.04 4.32 4.28 2conA9 THR 53 HG23 -0.02 0.02 -0.20 -0.04 1.22 0.98 2conA9 LEU 54 H -0.23 0.14 0.18 -0.55 8.37 7.92 2conA9 LEU 54 HA -0.23 0.51 0.98 -0.75 4.35 4.85 2conA9 LEU 54 HB2 -0.12 -0.01 0.02 -0.04 1.64 1.48 2conA9 LEU 54 HB3 -0.10 -0.04 -0.01 -0.04 1.64 1.45 2conA9 LEU 54 HG -0.08 0.09 -0.30 -0.04 1.64 1.32 2conA9 LEU 54 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.74 2conA9 LEU 54 HD23 -0.04 0.00 -0.16 -0.04 0.89 0.66 2conA9 HIS 55 H -0.09 0.09 0.17 -0.55 8.41 8.03 2conA9 HIS 55 HA -0.09 0.16 0.79 -0.75 4.63 4.73 2conA9 HIS 55 HB2 -0.02 -0.09 0.14 -0.04 3.26 3.25 2conA9 HIS 55 HB3 -0.16 0.05 0.00 -0.04 3.20 3.06 2conA9 HIS 55 HD2 0.01 -0.04 -0.18 -0.04 6.97 6.71 2conA9 HIS 55 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 2conA9 MET 56 H -0.05 0.20 0.10 -0.55 8.47 8.16 2conA9 MET 56 HA 0.01 0.23 0.93 -0.75 4.52 4.94 2conA9 MET 56 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 2conA9 MET 56 HB3 0.06 0.03 -0.05 -0.04 2.03 2.03 2conA9 MET 56 HG2 -0.01 0.26 -0.05 -0.04 2.63 2.80 2conA9 MET 56 HG3 -0.02 -0.12 -0.14 -0.04 2.56 2.23 2conA9 MET 56 HE3 -0.01 -0.02 -0.14 -0.04 2.10 1.89 2conA9 HIS 57 H 0.16 0.21 0.11 -0.55 8.41 8.34 2conA9 HIS 57 HA 0.05 0.18 0.84 -0.75 4.63 4.94 2conA9 HIS 57 HB2 -0.01 -0.01 0.19 -0.04 3.26 3.39 2conA9 HIS 57 HB3 0.01 0.03 0.01 -0.04 3.20 3.20 2conA9 HIS 57 HD2 0.00 0.02 -0.05 -0.04 6.97 6.90 2conA9 HIS 57 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 2conA9 PHE 58 H 0.17 0.27 0.05 -0.55 8.34 8.29 2conA9 PHE 58 HA 0.04 0.13 0.85 -0.75 4.62 4.89 2conA9 PHE 58 HB2 0.00 -0.02 -0.07 -0.04 3.15 3.02 2conA9 PHE 58 HB3 -0.01 0.03 -0.03 -0.04 3.06 3.01 2conA9 PHE 58 HD2 0.02 0.08 -0.21 -0.04 7.28 7.13 2conA9 PHE 58 HE2 0.07 0.02 -0.01 -0.04 7.38 7.42 2conA9 PHE 58 HZ 0.10 -0.01 -0.00 -0.04 7.32 7.37 2conA9 SER 59 H -0.22 0.14 0.11 -0.55 8.46 7.94 2conA9 SER 59 HA 0.07 0.01 0.32 -0.75 4.49 4.14 2conA9 SER 59 HB2 -0.07 -0.00 0.14 -0.04 3.95 3.99 2conA9 SER 59 HB3 0.09 -0.01 0.13 -0.04 3.93 4.10 2conA9 ARG 60 H 0.09 0.10 0.24 -0.55 8.46 8.33 2conA9 ARG 60 HA 0.08 0.06 0.63 -0.75 4.34 4.36 2conA9 ARG 60 HB2 0.06 0.05 0.16 -0.04 1.90 2.12 2conA9 ARG 60 HB3 0.04 -0.06 0.21 -0.04 1.80 1.95 2conA9 ARG 60 HG2 0.02 0.17 -0.18 -0.04 1.67 1.64 2conA9 ARG 60 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 2conA9 ARG 60 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.14 2conA9 ARG 60 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 2conA9 ASN 61 H 0.06 0.16 0.19 -0.55 8.53 8.39 2conA9 ASN 61 HA 0.04 0.11 0.50 -0.75 4.76 4.65 2conA9 ASN 61 HB2 0.03 0.06 0.00 -0.04 2.88 2.93 2conA9 ASN 61 HB3 0.06 -0.01 0.04 -0.04 2.79 2.84 2conA9 ASN 61 HD21 0.06 0.00 0.01 -0.04 7.03 7.06 2conA9 ASN 61 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.69 2conA9 PRO 62 HA 0.01 0.05 0.42 -0.51 4.44 4.41 2conA9 PRO 62 HB2 0.01 0.02 0.08 -0.04 2.28 2.34 2conA9 PRO 62 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2conA9 PRO 62 HG2 0.01 0.02 0.17 -0.04 2.03 2.19 2conA9 PRO 62 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 2conA9 PRO 62 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 2conA9 PRO 62 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 2conA9 LYS 63 H 0.00 0.26 0.18 -0.55 8.42 8.31 2conA9 LYS 63 HA -0.00 0.13 0.86 -0.75 4.32 4.56 2conA9 LYS 63 HB2 -0.01 0.03 -0.21 -0.04 1.87 1.64 2conA9 LYS 63 HB3 -0.01 0.01 0.14 -0.04 1.79 1.88 2conA9 LYS 63 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.25 2conA9 LYS 63 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.40 2conA9 LYS 63 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 2conA9 LYS 63 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 2conA9 LYS 63 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.90 2conA9 LYS 63 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2conA9 VAL 64 H -0.00 0.25 0.01 -0.55 8.24 7.95 2conA9 VAL 64 HA -0.01 0.05 0.49 -0.75 4.13 3.91 2conA9 VAL 64 HB -0.00 0.15 -0.17 -0.04 2.12 2.05 2conA9 VAL 64 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.80 2conA9 VAL 64 HG23 -0.00 -0.00 -0.12 -0.04 0.95 0.78 2conA9 LEU 65 H -0.01 0.17 0.08 -0.55 8.37 8.06 2conA9 LEU 65 HA -0.00 0.11 0.77 -0.75 4.35 4.48 2conA9 LEU 65 HB2 -0.00 -0.03 0.06 -0.04 1.64 1.63 2conA9 LEU 65 HB3 -0.00 -0.01 0.16 -0.04 1.64 1.75 2conA9 LEU 65 HG -0.00 0.17 -0.19 -0.04 1.64 1.57 2conA9 LEU 65 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 2conA9 LEU 65 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 2conA9 ASN 66 H 0.00 0.17 0.16 -0.55 8.53 8.31 2conA9 ASN 66 HA 0.00 0.09 0.48 -0.75 4.76 4.58 2conA9 ASN 66 HB2 0.01 0.02 0.09 -0.04 2.88 2.96 2conA9 ASN 66 HB3 0.01 -0.01 0.10 -0.04 2.79 2.84 2conA9 ASN 66 HD21 0.00 -0.05 0.13 -0.04 7.03 7.07 2conA9 ASN 66 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 2conA9 PRO 67 HA -0.01 0.09 0.43 -0.51 4.44 4.44 2conA9 PRO 67 HB2 -0.01 -0.05 0.01 -0.04 2.28 2.19 2conA9 PRO 67 HB3 -0.01 0.07 0.12 -0.04 2.02 2.15 2conA9 PRO 67 HG2 -0.01 0.01 0.08 -0.04 2.03 2.06 2conA9 PRO 67 HG3 -0.01 0.06 0.09 -0.04 2.03 2.14 2conA9 PRO 67 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 2conA9 PRO 67 HD3 -0.00 0.19 0.22 -0.04 3.65 4.02 2conA9 ARG 68 H -0.01 0.16 0.09 -0.55 8.46 8.15 2conA9 ARG 68 HA -0.00 0.22 0.68 -0.75 4.34 4.48 2conA9 ARG 68 HB2 -0.00 0.00 0.21 -0.04 1.90 2.07 2conA9 ARG 68 HB3 -0.00 0.05 0.08 -0.04 1.80 1.89 2conA9 ARG 68 HG2 -0.01 -0.05 0.08 -0.04 1.67 1.65 2conA9 ARG 68 HG3 -0.01 0.01 0.09 -0.04 1.67 1.71 2conA9 ARG 68 HD2 -0.00 0.01 0.05 -0.04 3.22 3.23 2conA9 ARG 68 HD3 -0.00 0.02 0.04 -0.04 3.22 3.24 2conA9 GLY 69 H -0.02 0.23 -0.72 -0.55 8.43 7.38 2conA9 GLY 69 HA2 -0.03 0.17 0.61 -0.51 4.01 4.25 2conA9 GLY 69 HA3 -0.04 0.01 0.29 -0.51 4.01 3.76 2conA9 LEU 70 H -0.02 0.38 -0.26 -0.55 8.37 7.92 2conA9 LEU 70 HA -0.04 0.08 0.56 -0.75 4.35 4.20 2conA9 LEU 70 HB2 0.01 -0.00 -0.00 -0.04 1.64 1.61 2conA9 LEU 70 HB3 -0.00 0.02 0.15 -0.04 1.64 1.77 2conA9 LEU 70 HG 0.03 0.00 -0.29 -0.04 1.64 1.34 2conA9 LEU 70 HD13 0.08 -0.00 -0.06 -0.04 0.93 0.90 2conA9 LEU 70 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 2conA9 ARG 71 H -0.25 0.31 0.19 -0.55 8.46 8.16 2conA9 ARG 71 HA -0.06 0.10 0.72 -0.75 4.34 4.34 2conA9 ARG 71 HB2 -0.10 0.01 -0.35 -0.04 1.90 1.41 2conA9 ARG 71 HB3 -0.21 -0.00 0.00 -0.04 1.80 1.55 2conA9 ARG 71 HG2 -0.08 -0.01 -0.11 -0.04 1.67 1.42 2conA9 ARG 71 HG3 -0.05 0.03 0.09 -0.04 1.67 1.69 2conA9 ARG 71 HD2 -0.07 -0.02 -0.06 -0.04 3.22 3.03 2conA9 ARG 71 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 2conA9 TYR 72 H 0.03 0.29 0.19 -0.55 8.29 8.25 2conA9 TYR 72 HA -0.00 0.11 0.51 -0.75 4.56 4.43 2conA9 TYR 72 HB2 -0.00 -0.05 -0.19 -0.04 3.06 2.78 2conA9 TYR 72 HB3 -0.00 -0.02 0.06 -0.04 2.98 2.98 2conA9 TYR 72 HD2 -0.00 -0.07 0.01 -0.04 7.15 7.05 2conA9 TYR 72 HE2 -0.00 -0.04 0.04 -0.04 6.85 6.81 2conA9 SER 73 H 0.20 0.28 0.20 -0.55 8.46 8.59 2conA9 SER 73 HA 0.06 0.08 0.57 -0.75 4.49 4.44 2conA9 SER 73 HB2 0.06 -0.05 -0.13 -0.04 3.95 3.78 2conA9 SER 73 HB3 0.04 0.07 0.01 -0.04 3.93 4.00 2conA9 SER 74 H 0.02 0.23 0.20 -0.55 8.46 8.37 2conA9 SER 74 HA 0.01 0.19 0.78 -0.75 4.49 4.71 2conA9 SER 74 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.90 2conA9 SER 74 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.92 2conA9 GLY 75 H 0.00 0.11 0.01 -0.55 8.43 8.00 2conA9 GLY 75 HA2 0.00 0.07 0.44 -0.51 4.01 4.02 2conA9 GLY 75 HA3 0.01 0.05 0.44 -0.51 4.01 4.00 2conA9 PRO 76 HA -0.00 0.06 0.44 -0.51 4.44 4.43 2conA9 PRO 76 HB2 -0.00 0.13 0.13 -0.04 2.28 2.50 2conA9 PRO 76 HB3 -0.00 0.00 0.14 -0.04 2.02 2.12 2conA9 PRO 76 HG2 -0.00 0.06 -0.04 -0.04 2.03 2.02 2conA9 PRO 76 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 2conA9 PRO 76 HD2 0.00 0.13 0.12 -0.04 3.68 3.90 2conA9 PRO 76 HD3 -0.00 0.04 0.11 -0.04 3.65 3.76 2conA9 SER 77 H -0.00 0.15 0.17 -0.55 8.46 8.23 2conA9 SER 77 HA -0.00 0.23 0.85 -0.75 4.49 4.81 2conA9 SER 77 HB2 -0.00 0.08 -0.10 -0.04 3.95 3.88 2conA9 SER 77 HB3 -0.00 0.01 -0.06 -0.04 3.93 3.84 2conA9 SER 78 H -0.00 0.07 0.13 -0.55 8.46 8.11 2conA9 SER 78 HA -0.00 0.18 0.71 -0.75 4.49 4.62 2conA9 SER 78 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.98 2conA9 SER 78 HB3 -0.00 -0.05 0.10 -0.04 3.93 3.94 2conA9 GLY 79 H -0.00 -0.03 0.04 -0.55 8.43 7.89 2conA9 GLY 79 HA2 -0.00 0.04 0.18 -0.51 4.01 3.72 2conA9 GLY 79 HA3 -0.00 0.12 0.15 -0.51 4.01 3.77