============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 4 0.840 -14.646 2.790 -11.789 -99.200 -91.000 HIS 12 0.900 -18.046 -2.217 -13.099 -99.200 -91.000 PHE 23 1.000 0.180 10.245 -7.636 -99.200 -91.000 TYR 25 0.840 -4.775 3.232 -2.354 -99.200 -91.000 TRP 27 1.040 -2.454 -4.824 -2.132 -99.200 -91.000 TRP6 27 1.020 -3.968 -5.687 -0.540 -99.200 -91.000 TRP 36 1.040 -5.662 -1.733 1.114 -99.200 -91.000 TRP6 36 1.020 -3.607 -2.811 1.538 -99.200 -91.000 TRP 49 1.040 5.813 -13.051 -2.845 -99.200 -91.000 TRP6 49 1.020 4.493 -14.300 -1.340 -99.200 -91.000 TYR 52 0.840 -1.507 -5.149 -10.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijcA9 MET 1 HA 0.02 -0.09 0.17 -0.75 4.52 3.86 1ijcA9 MET 1 HB2 0.04 -0.08 0.00 -0.04 2.15 2.06 1ijcA9 MET 1 HB3 0.06 0.11 -0.09 -0.04 2.03 2.07 1ijcA9 MET 1 HG2 0.04 0.23 -0.44 -0.04 2.63 2.42 1ijcA9 MET 1 HG3 0.03 -0.26 -0.15 -0.04 2.56 2.15 1ijcA9 MET 1 HE3 0.12 -0.03 -0.63 -0.04 2.10 1.52 1ijcA9 GLU 2 H 0.01 -0.01 0.12 -0.55 8.60 8.17 1ijcA9 GLU 2 HA -0.00 0.11 1.00 -0.75 4.29 4.64 1ijcA9 GLU 2 HB2 -0.03 -0.13 0.13 -0.04 2.09 2.02 1ijcA9 GLU 2 HB3 -0.08 0.11 0.08 -0.04 1.99 2.06 1ijcA9 GLU 2 HG2 -0.04 0.19 -0.09 -0.04 2.34 2.36 1ijcA9 GLU 2 HG3 -0.02 -0.08 -0.07 -0.04 2.34 2.14 1ijcA9 CYS 3 H -0.02 0.52 0.23 -0.55 8.50 8.68 1ijcA9 CYS 3 HA 0.04 0.12 0.84 -0.75 4.58 4.83 1ijcA9 CYS 3 HB2 0.05 -0.07 -0.18 -0.04 2.97 2.73 1ijcA9 CYS 3 HB3 0.06 -0.01 -0.12 -0.04 2.97 2.86 1ijcA9 TYR 4 H 0.12 0.19 0.03 -0.55 8.29 8.07 1ijcA9 TYR 4 HA 0.02 0.34 1.12 -0.75 4.56 5.29 1ijcA9 TYR 4 HB2 0.02 -0.08 -0.04 -0.04 3.06 2.92 1ijcA9 TYR 4 HB3 0.01 0.07 0.17 -0.04 2.98 3.19 1ijcA9 TYR 4 HD2 0.04 0.12 -0.09 -0.04 7.15 7.18 1ijcA9 TYR 4 HE2 0.08 -0.10 -0.48 -0.04 6.85 6.31 1ijcA9 ARG 5 H 0.16 0.37 0.16 -0.55 8.46 8.59 1ijcA9 ARG 5 HA 0.05 0.20 0.79 -0.75 4.34 4.62 1ijcA9 ARG 5 HB2 0.05 0.02 0.17 -0.04 1.90 2.10 1ijcA9 ARG 5 HB3 0.06 0.02 0.09 -0.04 1.80 1.93 1ijcA9 ARG 5 HG2 0.09 0.03 -0.02 -0.04 1.67 1.73 1ijcA9 ARG 5 HG3 0.06 -0.02 -0.18 -0.04 1.67 1.50 1ijcA9 ARG 5 HD2 0.05 0.03 -0.05 -0.04 3.22 3.20 1ijcA9 ARG 5 HD3 0.04 -0.04 -0.10 -0.04 3.22 3.07 1ijcA9 CYS 6 H 0.02 0.19 0.28 -0.55 8.50 8.44 1ijcA9 CYS 6 HA -0.02 0.09 1.08 -0.75 4.58 4.97 1ijcA9 CYS 6 HB2 -0.06 0.03 -0.02 -0.04 2.97 2.88 1ijcA9 CYS 6 HB3 -0.05 -0.00 0.10 -0.04 2.97 2.97 1ijcA9 GLY 7 H -0.03 0.46 0.29 -0.55 8.43 8.61 1ijcA9 GLY 7 HA2 0.00 0.23 0.96 -0.51 4.01 4.70 1ijcA9 GLY 7 HA3 0.00 -0.08 0.46 -0.51 4.01 3.88 1ijcA9 VAL 8 H -0.00 0.11 0.21 -0.55 8.24 8.01 1ijcA9 VAL 8 HA -0.02 0.24 0.69 -0.75 4.13 4.29 1ijcA9 VAL 8 HB -0.00 0.03 0.10 -0.04 2.12 2.20 1ijcA9 VAL 8 HG13 -0.00 0.01 0.04 -0.04 0.97 0.97 1ijcA9 VAL 8 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 1ijcA9 SER 9 H -0.01 -0.07 0.09 -0.55 8.46 7.93 1ijcA9 SER 9 HA -0.02 0.28 0.83 -0.75 4.49 4.83 1ijcA9 SER 9 HB2 -0.00 -0.05 -0.04 -0.04 3.95 3.81 1ijcA9 SER 9 HB3 0.00 0.01 0.01 -0.04 3.93 3.90 1ijcA9 GLY 10 H -0.01 -0.07 -0.09 -0.55 8.43 7.72 1ijcA9 GLY 10 HA2 -0.01 0.22 0.79 -0.51 4.01 4.49 1ijcA9 GLY 10 HA3 0.01 0.05 0.27 -0.51 4.01 3.84 1ijcA9 CYS 11 H -0.14 0.26 0.02 -0.55 8.50 8.09 1ijcA9 CYS 11 HA -0.10 0.08 1.05 -0.75 4.58 4.86 1ijcA9 CYS 11 HB2 -0.17 -0.01 -0.03 -0.04 2.97 2.72 1ijcA9 CYS 11 HB3 -0.37 0.07 0.15 -0.04 2.97 2.78 1ijcA9 HIS 12 H 0.04 0.04 -0.36 -0.55 8.41 7.58 1ijcA9 HIS 12 HA -0.12 0.29 0.79 -0.75 4.63 4.83 1ijcA9 HIS 12 HB2 0.03 -0.08 0.05 -0.04 3.26 3.23 1ijcA9 HIS 12 HB3 0.11 0.01 0.18 -0.04 3.20 3.46 1ijcA9 HIS 12 HD2 -0.39 0.06 0.06 -0.04 6.97 6.64 1ijcA9 HIS 12 HE1 -0.05 -0.01 -0.04 -0.04 7.75 7.61 1ijcA9 LEU 13 H 0.26 0.46 -0.05 -0.55 8.37 8.50 1ijcA9 LEU 13 HA 0.14 0.13 0.82 -0.75 4.35 4.69 1ijcA9 LEU 13 HB2 0.12 0.05 0.01 -0.04 1.64 1.77 1ijcA9 LEU 13 HB3 0.07 0.01 -0.07 -0.04 1.64 1.61 1ijcA9 LEU 13 HG 0.09 -0.01 -0.20 -0.04 1.64 1.47 1ijcA9 LEU 13 HD13 0.05 -0.06 -0.22 -0.04 0.93 0.67 1ijcA9 LEU 13 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.81 1ijcA9 LYS 14 H -0.01 0.18 0.15 -0.55 8.42 8.18 1ijcA9 LYS 14 HA -0.42 0.34 1.03 -0.75 4.32 4.52 1ijcA9 LYS 14 HB2 -0.47 0.04 0.03 -0.04 1.87 1.43 1ijcA9 LYS 14 HB3 -0.15 -0.02 0.14 -0.04 1.79 1.72 1ijcA9 LYS 14 HG2 -0.10 -0.03 -0.39 -0.04 1.46 0.90 1ijcA9 LYS 14 HG3 -0.15 0.01 -0.12 -0.04 1.46 1.16 1ijcA9 LYS 14 HD2 -0.05 -0.02 0.04 -0.04 1.69 1.61 1ijcA9 LYS 14 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.51 1ijcA9 LYS 14 HE2 -0.10 0.00 -0.03 -0.04 2.99 2.82 1ijcA9 LYS 14 HE3 -0.08 0.02 0.00 -0.04 2.99 2.89 1ijcA9 ILE 15 H -0.09 0.52 0.18 -0.55 8.25 8.30 1ijcA9 ILE 15 HA -0.02 0.17 0.82 -0.75 4.18 4.40 1ijcA9 ILE 15 HB 0.02 0.04 0.03 -0.04 1.89 1.94 1ijcA9 ILE 15 HG12 0.03 -0.13 -0.22 -0.04 1.49 1.13 1ijcA9 ILE 15 HG13 0.02 0.13 -0.68 -0.04 1.21 0.64 1ijcA9 ILE 15 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.72 1ijcA9 ILE 15 HD13 0.05 0.01 -0.05 -0.04 0.88 0.85 1ijcA9 THR 16 H -0.00 0.17 0.16 -0.55 8.28 8.07 1ijcA9 THR 16 HA -0.01 0.14 0.90 -0.75 4.39 4.67 1ijcA9 THR 16 HB -0.00 -0.01 0.10 -0.04 4.32 4.36 1ijcA9 THR 16 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.11 1ijcA9 CYS 17 H 0.01 0.43 0.15 -0.55 8.50 8.55 1ijcA9 CYS 17 HA 0.02 -0.01 1.01 -0.75 4.58 4.84 1ijcA9 CYS 17 HB2 0.04 0.27 -0.12 -0.04 2.97 3.12 1ijcA9 CYS 17 HB3 0.04 -0.24 -0.05 -0.04 2.97 2.68 1ijcA9 SER 18 H 0.00 0.14 0.19 -0.55 8.46 8.24 1ijcA9 SER 18 HA -0.00 0.27 0.77 -0.75 4.49 4.78 1ijcA9 SER 18 HB2 -0.00 -0.06 -0.09 -0.04 3.95 3.76 1ijcA9 SER 18 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 1ijcA9 ALA 19 H -0.01 0.26 0.05 -0.55 8.40 8.15 1ijcA9 ALA 19 HA -0.02 0.04 0.34 -0.75 4.34 3.95 1ijcA9 ALA 19 HB3 -0.01 0.03 0.01 -0.04 1.41 1.39 1ijcA9 GLU 20 H -0.01 0.27 -1.38 -0.55 8.60 6.94 1ijcA9 GLU 20 HA -0.03 0.18 0.79 -0.75 4.29 4.48 1ijcA9 GLU 20 HB2 -0.01 0.11 0.14 -0.04 2.09 2.29 1ijcA9 GLU 20 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.93 1ijcA9 GLU 20 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 1ijcA9 GLU 20 HG3 -0.01 0.00 0.01 -0.04 2.34 2.31 1ijcA9 GLU 21 H -0.00 0.03 -0.02 -0.55 8.60 8.06 1ijcA9 GLU 21 HA -0.03 0.18 0.67 -0.75 4.29 4.37 1ijcA9 GLU 21 HB2 0.05 0.10 -0.16 -0.04 2.09 2.04 1ijcA9 GLU 21 HB3 0.03 0.01 -0.44 -0.04 1.99 1.56 1ijcA9 GLU 21 HG2 0.01 -0.17 0.03 -0.04 2.34 2.16 1ijcA9 GLU 21 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 1ijcA9 THR 22 H -0.02 0.21 0.20 -0.55 8.28 8.12 1ijcA9 THR 22 HA 0.03 0.36 0.75 -0.75 4.39 4.77 1ijcA9 THR 22 HB -0.04 0.03 0.05 -0.04 4.32 4.32 1ijcA9 THR 22 HG23 -0.13 -0.00 -0.26 -0.04 1.22 0.78 1ijcA9 PHE 23 H 0.13 0.14 0.33 -0.55 8.34 8.39 1ijcA9 PHE 23 HA 0.04 0.34 1.00 -0.75 4.62 5.24 1ijcA9 PHE 23 HB2 0.01 0.20 -0.13 -0.04 3.15 3.19 1ijcA9 PHE 23 HB3 0.05 -0.15 -0.13 -0.04 3.06 2.79 1ijcA9 PHE 23 HD2 0.01 0.04 -0.22 -0.04 7.28 7.07 1ijcA9 PHE 23 HE2 0.01 -0.06 -0.01 -0.04 7.38 7.28 1ijcA9 PHE 23 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1ijcA9 CYS 24 H 0.09 0.51 0.22 -0.55 8.50 8.78 1ijcA9 CYS 24 HA 0.18 0.33 0.99 -0.75 4.58 5.32 1ijcA9 CYS 24 HB2 0.06 -0.06 -0.00 -0.04 2.97 2.93 1ijcA9 CYS 24 HB3 0.07 -0.01 -0.03 -0.04 2.97 2.95 1ijcA9 TYR 25 H 0.44 0.45 0.15 -0.55 8.29 8.78 1ijcA9 TYR 25 HA 0.03 0.16 0.88 -0.75 4.56 4.87 1ijcA9 TYR 25 HB2 0.06 -0.08 -0.11 -0.04 3.06 2.89 1ijcA9 TYR 25 HB3 0.06 -0.08 -0.10 -0.04 2.98 2.83 1ijcA9 TYR 25 HD2 0.10 0.01 -0.21 -0.04 7.15 7.01 1ijcA9 TYR 25 HE2 0.02 -0.03 -0.27 -0.04 6.85 6.53 1ijcA9 LYS 26 H 0.02 0.48 0.20 -0.55 8.42 8.56 1ijcA9 LYS 26 HA -0.15 0.28 0.90 -0.75 4.32 4.60 1ijcA9 LYS 26 HB2 -0.10 0.00 -0.01 -0.04 1.87 1.72 1ijcA9 LYS 26 HB3 -0.06 0.08 -0.01 -0.04 1.79 1.76 1ijcA9 LYS 26 HG2 -0.01 0.00 -0.06 -0.04 1.46 1.34 1ijcA9 LYS 26 HG3 -0.07 0.10 0.31 -0.04 1.46 1.76 1ijcA9 LYS 26 HD2 0.01 -0.16 -0.04 -0.04 1.69 1.45 1ijcA9 LYS 26 HD3 0.01 0.04 0.04 -0.04 1.68 1.72 1ijcA9 LYS 26 HE2 -0.07 0.04 -0.08 -0.04 2.99 2.84 1ijcA9 LYS 26 HE3 0.00 -0.05 -0.10 -0.04 2.99 2.81 1ijcA9 TRP 27 H 0.20 0.31 0.01 -0.55 7.97 7.94 1ijcA9 TRP 27 HA -0.13 0.24 0.94 -0.75 4.62 4.91 1ijcA9 TRP 27 HB2 0.35 0.03 -0.01 -0.04 3.23 3.55 1ijcA9 TRP 27 HB3 0.40 -0.09 0.14 -0.04 3.23 3.63 1ijcA9 TRP 27 HD1 0.05 -0.01 -0.15 -0.04 7.22 7.06 1ijcA9 TRP 27 HE1 -0.08 -0.06 -0.07 -0.04 10.20 9.95 1ijcA9 TRP 27 HE3 -1.30 -0.18 -0.27 -0.04 7.59 5.80 1ijcA9 TRP 27 HZ2 -0.30 -0.08 -0.04 -0.04 7.44 6.98 1ijcA9 TRP 27 HZ3 -1.36 -0.11 -0.47 -0.04 7.13 5.15 1ijcA9 TRP 27 HH2 -0.56 -0.09 -0.02 -0.04 7.19 6.47 1ijcA9 LEU 28 H -0.75 0.29 0.15 -0.55 8.37 7.52 1ijcA9 LEU 28 HA -0.89 0.17 0.91 -0.75 4.35 3.78 1ijcA9 LEU 28 HB2 -0.25 0.06 -0.13 -0.04 1.64 1.28 1ijcA9 LEU 28 HB3 -0.16 0.02 0.17 -0.04 1.64 1.63 1ijcA9 LEU 28 HG -0.21 -0.02 -0.22 -0.04 1.64 1.15 1ijcA9 LEU 28 HD13 -0.41 -0.00 -0.23 -0.04 0.93 0.25 1ijcA9 LEU 28 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.68 1ijcA9 ASN 29 H -1.26 0.45 0.01 -0.55 8.53 7.19 1ijcA9 ASN 29 HA -0.54 0.14 0.93 -0.75 4.76 4.54 1ijcA9 ASN 29 HB2 -1.82 0.31 0.16 -0.04 2.88 1.49 1ijcA9 ASN 29 HB3 -0.45 -0.38 0.30 -0.04 2.79 2.22 1ijcA9 ASN 29 HD21 0.18 0.09 0.02 -0.04 7.03 7.28 1ijcA9 ASN 29 HD22 0.33 0.07 0.05 -0.04 7.74 8.15 1ijcA9 LYS 30 H -0.24 0.58 0.21 -0.55 8.42 8.41 1ijcA9 LYS 30 HA -0.16 0.14 0.50 -0.75 4.32 4.05 1ijcA9 LYS 30 HB2 -0.12 0.21 0.31 -0.04 1.87 2.23 1ijcA9 LYS 30 HB3 -0.06 -0.02 0.22 -0.04 1.79 1.89 1ijcA9 LYS 30 HG2 -0.12 -0.03 -0.00 -0.04 1.46 1.28 1ijcA9 LYS 30 HG3 -0.11 0.09 0.02 -0.04 1.46 1.42 1ijcA9 LYS 30 HD2 -0.05 0.01 0.01 -0.04 1.69 1.62 1ijcA9 LYS 30 HD3 -0.03 -0.00 0.08 -0.04 1.68 1.69 1ijcA9 LYS 30 HE2 -0.03 -0.01 0.04 -0.04 2.99 2.95 1ijcA9 LYS 30 HE3 -0.06 -0.01 0.05 -0.04 2.99 2.93 1ijcA9 ILE 31 H -0.14 -0.19 -0.72 -0.55 8.25 6.65 1ijcA9 ILE 31 HA -0.02 0.30 0.92 -0.75 4.18 4.62 1ijcA9 ILE 31 HB -0.04 -0.13 0.07 -0.04 1.89 1.75 1ijcA9 ILE 31 HG12 -0.06 -0.06 -0.29 -0.04 1.49 1.04 1ijcA9 ILE 31 HG13 -0.05 -0.02 -0.05 -0.04 1.21 1.05 1ijcA9 ILE 31 HG23 0.02 0.03 -0.18 -0.04 0.93 0.76 1ijcA9 ILE 31 HD13 0.10 0.04 0.01 -0.04 0.88 0.98 1ijcA9 SER 32 H -0.07 -0.07 0.08 -0.55 8.46 7.85 1ijcA9 SER 32 HA -0.03 0.27 0.78 -0.75 4.49 4.76 1ijcA9 SER 32 HB2 0.02 0.07 0.06 -0.04 3.95 4.05 1ijcA9 SER 32 HB3 0.02 -0.09 0.12 -0.04 3.93 3.95 1ijcA9 ASN 33 H -0.18 0.05 0.00 -0.55 8.53 7.86 1ijcA9 ASN 33 HA -0.22 0.18 0.34 -0.75 4.76 4.31 1ijcA9 ASN 33 HB2 -0.10 -0.02 -0.18 -0.04 2.88 2.54 1ijcA9 ASN 33 HB3 -0.09 0.40 0.30 -0.04 2.79 3.36 1ijcA9 ASN 33 HD21 -0.07 0.03 0.03 -0.04 7.03 6.98 1ijcA9 ASN 33 HD22 -0.08 -0.01 0.05 -0.04 7.74 7.65 1ijcA9 GLU 34 H -0.26 -0.13 -0.20 -0.55 8.60 7.47 1ijcA9 GLU 34 HA -0.18 0.20 0.67 -0.75 4.29 4.22 1ijcA9 GLU 34 HB2 -0.03 0.07 -0.03 -0.04 2.09 2.06 1ijcA9 GLU 34 HB3 0.08 -0.12 0.05 -0.04 1.99 1.96 1ijcA9 GLU 34 HG2 -0.06 -0.05 -0.30 -0.04 2.34 1.89 1ijcA9 GLU 34 HG3 -0.05 0.07 0.00 -0.04 2.34 2.31 1ijcA9 ARG 35 H -0.21 0.26 0.22 -0.55 8.46 8.17 1ijcA9 ARG 35 HA -0.65 0.17 0.91 -0.75 4.34 4.02 1ijcA9 ARG 35 HB2 -0.15 -0.07 0.01 -0.04 1.90 1.64 1ijcA9 ARG 35 HB3 -0.36 0.03 0.17 -0.04 1.80 1.59 1ijcA9 ARG 35 HG2 -0.15 -0.04 0.18 -0.04 1.67 1.62 1ijcA9 ARG 35 HG3 -0.16 0.01 0.02 -0.04 1.67 1.51 1ijcA9 ARG 35 HD2 -0.39 -0.16 -0.44 -0.04 3.22 2.19 1ijcA9 ARG 35 HD3 -0.23 0.34 0.08 -0.04 3.22 3.37 1ijcA9 TRP 36 H 0.38 0.24 0.18 -0.55 7.97 8.23 1ijcA9 TRP 36 HA 0.09 0.23 0.89 -0.75 4.62 5.07 1ijcA9 TRP 36 HB2 0.36 -0.11 0.16 -0.04 3.23 3.60 1ijcA9 TRP 36 HB3 0.28 0.05 0.05 -0.04 3.23 3.57 1ijcA9 TRP 36 HD1 0.15 0.08 -0.06 -0.04 7.22 7.35 1ijcA9 TRP 36 HE1 0.02 0.02 -0.09 -0.04 10.20 10.11 1ijcA9 TRP 36 HE3 -0.58 -0.06 -0.06 -0.04 7.59 6.85 1ijcA9 TRP 36 HZ2 -0.30 0.02 -0.07 -0.04 7.44 7.04 1ijcA9 TRP 36 HZ3 -1.62 -0.01 -0.07 -0.04 7.13 5.39 1ijcA9 TRP 36 HH2 -0.75 0.00 -0.06 -0.04 7.19 6.34 1ijcA9 LEU 37 H 0.03 0.27 -0.02 -0.55 8.37 8.11 1ijcA9 LEU 37 HA -0.23 0.30 1.09 -0.75 4.35 4.75 1ijcA9 LEU 37 HB2 -0.03 -0.14 0.23 -0.04 1.64 1.66 1ijcA9 LEU 37 HB3 -0.00 0.28 0.36 -0.04 1.64 2.24 1ijcA9 LEU 37 HG -0.06 -0.05 0.05 -0.04 1.64 1.54 1ijcA9 LEU 37 HD13 -0.08 -0.05 -0.14 -0.04 0.93 0.61 1ijcA9 LEU 37 HD23 -0.01 0.07 -0.03 -0.04 0.89 0.87 1ijcA9 GLY 38 H -0.42 0.71 0.27 -0.55 8.43 8.44 1ijcA9 GLY 38 HA2 0.05 0.01 0.30 -0.51 4.01 3.85 1ijcA9 GLY 38 HA3 0.10 0.05 0.29 -0.51 4.01 3.94 1ijcA9 CYS 39 H 0.16 0.14 0.10 -0.55 8.50 8.35 1ijcA9 CYS 39 HA 0.21 0.45 0.98 -0.75 4.58 5.47 1ijcA9 CYS 39 HB2 0.08 -0.06 0.01 -0.04 2.97 2.96 1ijcA9 CYS 39 HB3 0.09 0.10 -0.05 -0.04 2.97 3.07 1ijcA9 ALA 40 H 0.19 0.43 0.15 -0.55 8.40 8.62 1ijcA9 ALA 40 HA -0.05 0.22 0.74 -0.75 4.34 4.50 1ijcA9 ALA 40 HB3 -0.26 0.00 -0.11 -0.04 1.41 1.00 1ijcA9 LYS 41 H -0.10 0.14 0.13 -0.55 8.42 8.04 1ijcA9 LYS 41 HA -0.18 0.13 0.80 -0.75 4.32 4.31 1ijcA9 LYS 41 HB2 -0.10 -0.02 0.16 -0.04 1.87 1.87 1ijcA9 LYS 41 HB3 -0.11 0.03 -0.01 -0.04 1.79 1.66 1ijcA9 LYS 41 HG2 -0.09 0.01 0.02 -0.04 1.46 1.35 1ijcA9 LYS 41 HG3 -0.14 -0.00 0.04 -0.04 1.46 1.32 1ijcA9 LYS 41 HD2 -0.07 0.22 0.08 -0.04 1.69 1.88 1ijcA9 LYS 41 HD3 -0.08 -0.16 -0.03 -0.04 1.68 1.36 1ijcA9 LYS 41 HE2 -0.05 0.06 -0.08 -0.04 2.99 2.87 1ijcA9 LYS 41 HE3 -0.07 -0.22 -0.05 -0.04 2.99 2.60 1ijcA9 THR 42 H -0.07 0.06 0.11 -0.55 8.28 7.83 1ijcA9 THR 42 HA 0.07 0.19 0.90 -0.75 4.39 4.80 1ijcA9 THR 42 HB 0.01 0.05 0.06 -0.04 4.32 4.40 1ijcA9 THR 42 HG23 -0.06 -0.02 -0.07 -0.04 1.22 1.03 1ijcA9 CYS 43 H 0.27 0.15 0.09 -0.55 8.50 8.46 1ijcA9 CYS 43 HA 0.10 0.00 0.32 -0.75 4.58 4.25 1ijcA9 CYS 43 HB2 -0.05 0.06 0.05 -0.04 2.97 2.99 1ijcA9 CYS 43 HB3 0.06 0.06 0.08 -0.04 2.97 3.14 1ijcA9 THR 44 H 0.05 0.06 0.03 -0.55 8.28 7.86 1ijcA9 THR 44 HA -0.01 0.26 0.74 -0.75 4.39 4.63 1ijcA9 THR 44 HB -0.12 0.08 -0.17 -0.04 4.32 4.07 1ijcA9 THR 44 HG23 0.04 -0.02 -0.16 -0.04 1.22 1.04 1ijcA9 GLU 45 H 0.04 0.01 -0.12 -0.55 8.60 7.99 1ijcA9 GLU 45 HA 0.07 -0.00 0.09 -0.75 4.29 3.69 1ijcA9 GLU 45 HB2 0.03 -0.07 0.10 -0.04 2.09 2.11 1ijcA9 GLU 45 HB3 0.05 0.03 -0.02 -0.04 1.99 2.01 1ijcA9 GLU 45 HG2 0.05 0.63 0.35 -0.04 2.34 3.32 1ijcA9 GLU 45 HG3 0.03 -0.17 0.15 -0.04 2.34 2.31 1ijcA9 ILE 46 H 0.11 0.17 0.26 -0.55 8.25 8.24 1ijcA9 ILE 46 HA 0.09 0.22 0.88 -0.75 4.18 4.61 1ijcA9 ILE 46 HB 0.29 -0.15 0.14 -0.04 1.89 2.13 1ijcA9 ILE 46 HG12 0.05 0.02 -0.07 -0.04 1.49 1.45 1ijcA9 ILE 46 HG13 0.10 0.53 -0.38 -0.04 1.21 1.42 1ijcA9 ILE 46 HG23 0.12 -0.01 -0.08 -0.04 0.93 0.92 1ijcA9 ILE 46 HD13 0.02 -0.04 -0.04 -0.04 0.88 0.78 1ijcA9 ASP 47 H 0.10 0.22 -0.03 -0.55 8.40 8.15 1ijcA9 ASP 47 HA 0.16 0.19 0.91 -0.75 4.63 5.13 1ijcA9 ASP 47 HB2 0.10 -0.05 0.15 -0.04 2.71 2.87 1ijcA9 ASP 47 HB3 0.09 0.04 0.23 -0.04 2.70 3.03 1ijcA9 THR 48 H 0.07 0.67 0.11 -0.55 8.28 8.59 1ijcA9 THR 48 HA 0.14 0.23 0.85 -0.75 4.39 4.85 1ijcA9 THR 48 HB -0.31 -0.17 0.28 -0.04 4.32 4.07 1ijcA9 THR 48 HG23 0.03 0.00 -0.11 -0.04 1.22 1.10 1ijcA9 TRP 49 H -0.57 -0.01 0.22 -0.55 7.97 7.06 1ijcA9 TRP 49 HA 0.03 0.28 0.85 -0.75 4.62 5.02 1ijcA9 TRP 49 HB2 0.02 0.05 0.00 -0.04 3.23 3.26 1ijcA9 TRP 49 HB3 0.03 0.06 0.07 -0.04 3.23 3.34 1ijcA9 TRP 49 HD1 0.04 0.03 0.05 -0.04 7.22 7.31 1ijcA9 TRP 49 HE1 0.05 0.04 0.05 -0.04 10.20 10.29 1ijcA9 TRP 49 HE3 0.02 0.06 -0.10 -0.04 7.59 7.53 1ijcA9 TRP 49 HZ2 0.04 0.02 0.02 -0.04 7.44 7.48 1ijcA9 TRP 49 HZ3 0.02 0.04 -0.02 -0.04 7.13 7.13 1ijcA9 TRP 49 HH2 0.04 0.02 0.00 -0.04 7.19 7.21 1ijcA9 ASN 50 H -0.78 -0.16 0.20 -0.55 8.53 7.26 1ijcA9 ASN 50 HA -0.06 0.32 0.93 -0.75 4.76 5.20 1ijcA9 ASN 50 HB2 -0.23 -0.13 -0.02 -0.04 2.88 2.47 1ijcA9 ASN 50 HB3 -0.04 0.13 -0.03 -0.04 2.79 2.82 1ijcA9 ASN 50 HD21 -1.93 0.02 0.01 -0.04 7.03 5.09 1ijcA9 ASN 50 HD22 -0.32 0.07 -0.04 -0.04 7.74 7.42 1ijcA9 VAL 51 H -0.35 -0.17 0.15 -0.55 8.24 7.32 1ijcA9 VAL 51 HA -0.10 0.34 1.05 -0.75 4.13 4.66 1ijcA9 VAL 51 HB -0.03 -0.10 0.16 -0.04 2.12 2.10 1ijcA9 VAL 51 HG13 0.47 0.01 -0.09 -0.04 0.97 1.32 1ijcA9 VAL 51 HG23 0.35 -0.01 -0.02 -0.04 0.95 1.23 1ijcA9 TYR 52 H -0.11 0.42 0.29 -0.55 8.29 8.34 1ijcA9 TYR 52 HA 0.04 0.29 0.99 -0.75 4.56 5.13 1ijcA9 TYR 52 HB2 -0.04 0.07 -0.06 -0.04 3.06 2.99 1ijcA9 TYR 52 HB3 -0.12 0.01 0.06 -0.04 2.98 2.89 1ijcA9 TYR 52 HD2 -0.05 -0.00 -0.06 -0.04 7.15 7.00 1ijcA9 TYR 52 HE2 -0.02 -0.00 -0.10 -0.04 6.85 6.68 1ijcA9 ASN 53 H 0.11 0.38 0.12 -0.55 8.53 8.60 1ijcA9 ASN 53 HA -0.11 0.37 1.05 -0.75 4.76 5.32 1ijcA9 ASN 53 HB2 0.48 0.01 0.00 -0.04 2.88 3.34 1ijcA9 ASN 53 HB3 0.17 -0.26 0.23 -0.04 2.79 2.88 1ijcA9 ASN 53 HD21 0.48 -0.00 -0.33 -0.04 7.03 7.13 1ijcA9 ASN 53 HD22 0.52 -0.06 -0.27 -0.04 7.74 7.89 1ijcA9 LYS 54 H -0.18 0.55 0.17 -0.55 8.42 8.41 1ijcA9 LYS 54 HA -0.00 0.07 0.95 -0.75 4.32 4.58 1ijcA9 LYS 54 HB2 0.07 0.02 -0.08 -0.04 1.87 1.84 1ijcA9 LYS 54 HB3 -0.15 0.06 0.11 -0.04 1.79 1.76 1ijcA9 LYS 54 HG2 0.02 0.12 -0.13 -0.04 1.46 1.43 1ijcA9 LYS 54 HG3 0.10 -0.01 -0.00 -0.04 1.46 1.50 1ijcA9 LYS 54 HD2 0.05 0.03 -0.05 -0.04 1.69 1.67 1ijcA9 LYS 54 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.65 1ijcA9 LYS 54 HE2 -0.01 -0.13 0.00 -0.04 2.99 2.81 1ijcA9 LYS 54 HE3 -0.01 0.02 -0.88 -0.04 2.99 2.08 1ijcA9 CYS 55 H -0.01 0.11 0.17 -0.55 8.50 8.23 1ijcA9 CYS 55 HA 0.02 0.36 0.90 -0.75 4.58 5.11 1ijcA9 CYS 55 HB2 -0.18 0.07 -0.02 -0.04 2.97 2.79 1ijcA9 CYS 55 HB3 -0.09 0.02 -0.03 -0.04 2.97 2.84 1ijcA9 CYS 56 H -0.10 0.19 0.25 -0.55 8.50 8.29 1ijcA9 CYS 56 HA -0.14 0.16 0.75 -0.75 4.58 4.60 1ijcA9 CYS 56 HB2 -0.01 0.14 -0.18 -0.04 2.97 2.88 1ijcA9 CYS 56 HB3 -0.01 -0.11 0.04 -0.04 2.97 2.85 1ijcA9 THR 57 H -0.05 0.16 0.16 -0.55 8.28 8.01 1ijcA9 THR 57 HA 0.13 0.29 0.89 -0.75 4.39 4.95 1ijcA9 THR 57 HB 0.28 0.10 0.18 -0.04 4.32 4.84 1ijcA9 THR 57 HG23 -0.20 -0.06 -0.30 -0.04 1.22 0.63 1ijcA9 THR 58 H 0.02 0.05 0.07 -0.55 8.28 7.88 1ijcA9 THR 58 HA 0.04 0.23 0.96 -0.75 4.39 4.87 1ijcA9 THR 58 HB 0.03 0.05 0.07 -0.04 4.32 4.42 1ijcA9 THR 58 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.11 1ijcA9 ASN 59 H 0.03 0.13 0.13 -0.55 8.53 8.27 1ijcA9 ASN 59 HA 0.02 -0.04 0.38 -0.75 4.76 4.38 1ijcA9 ASN 59 HB2 0.02 0.01 0.15 -0.04 2.88 3.02 1ijcA9 ASN 59 HB3 0.03 0.03 -0.01 -0.04 2.79 2.80 1ijcA9 ASN 59 HD21 0.01 -0.01 0.09 -0.04 7.03 7.08 1ijcA9 ASN 59 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 1ijcA9 LEU 60 H 0.01 0.20 0.13 -0.55 8.37 8.17 1ijcA9 LEU 60 HA 0.05 0.00 0.22 -0.75 4.35 3.87 1ijcA9 LEU 60 HB2 0.10 0.03 -0.19 -0.04 1.64 1.55 1ijcA9 LEU 60 HB3 0.23 0.03 -0.08 -0.04 1.64 1.78 1ijcA9 LEU 60 HG -0.07 -0.09 -0.10 -0.04 1.64 1.34 1ijcA9 LEU 60 HD13 -0.14 0.00 -0.11 -0.04 0.93 0.64 1ijcA9 LEU 60 HD23 -0.46 -0.09 -0.27 -0.04 0.89 0.02 1ijcA9 CYS 61 H 0.06 0.47 -0.49 -0.55 8.50 7.99 1ijcA9 CYS 61 HA 0.05 0.08 0.36 -0.75 4.58 4.31 1ijcA9 CYS 61 HB2 0.03 0.13 0.12 -0.04 2.97 3.21 1ijcA9 CYS 61 HB3 0.02 -0.10 0.01 -0.04 2.97 2.86 1ijcA9 ASN 62 H 0.10 -0.03 -1.18 -0.55 8.53 6.87 1ijcA9 ASN 62 HA 0.04 0.17 0.85 -0.75 4.76 5.08 1ijcA9 ASN 62 HB2 0.02 0.12 -0.11 -0.04 2.88 2.87 1ijcA9 ASN 62 HB3 0.06 -0.14 -0.05 -0.04 2.79 2.62 1ijcA9 ASN 62 HD21 0.06 -0.34 0.01 -0.04 7.03 6.72 1ijcA9 ASN 62 HD22 0.03 0.45 0.11 -0.04 7.74 8.28 1ijcA9 THR 63 H 0.04 0.20 -0.17 -0.55 8.28 7.80 1ijcA9 THR 63 HA -0.11 0.24 0.68 -0.75 4.39 4.45 1ijcA9 THR 63 HB 0.07 0.12 -0.06 -0.04 4.32 4.40 1ijcA9 THR 63 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16