============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 9 0.840 9.534 2.510 2.998 -99.200 -91.000 PHE 19 1.000 -8.836 1.517 -9.918 -99.200 -91.000 PHE 22 1.000 -4.704 4.936 -5.985 -99.200 -91.000 HIS 34 0.900 -4.394 -2.363 -8.173 -99.200 -91.000 TYR 49 0.840 -9.665 -6.871 3.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sroA9 ALA 1 HA 0.01 -0.02 0.14 -0.75 4.34 3.71 1sroA9 ALA 1 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.33 1sroA9 GLU 2 H 0.01 0.10 0.01 -0.55 8.60 8.18 1sroA9 GLU 2 HA 0.02 0.12 0.73 -0.75 4.29 4.40 1sroA9 GLU 2 HB2 0.01 -0.06 0.14 -0.04 2.09 2.14 1sroA9 GLU 2 HB3 0.01 0.03 0.25 -0.04 1.99 2.23 1sroA9 GLU 2 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 1sroA9 GLU 2 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1sroA9 ILE 3 H 0.04 0.32 -0.05 -0.55 8.25 8.02 1sroA9 ILE 3 HA 0.03 0.01 0.24 -0.75 4.18 3.71 1sroA9 ILE 3 HB 0.09 0.06 0.08 -0.04 1.89 2.08 1sroA9 ILE 3 HG12 0.02 0.04 0.00 -0.04 1.49 1.51 1sroA9 ILE 3 HG13 0.15 -0.02 -0.01 -0.04 1.21 1.29 1sroA9 ILE 3 HG23 0.16 -0.01 -0.25 -0.04 0.93 0.79 1sroA9 ILE 3 HD13 0.05 0.03 0.07 -0.04 0.88 0.99 1sroA9 GLU 4 H 0.07 0.12 0.15 -0.55 8.60 8.39 1sroA9 GLU 4 HA 0.03 0.17 0.96 -0.75 4.29 4.70 1sroA9 GLU 4 HB2 0.03 -0.02 0.01 -0.04 2.09 2.06 1sroA9 GLU 4 HB3 0.03 0.05 0.00 -0.04 1.99 2.04 1sroA9 GLU 4 HG2 0.02 0.04 0.03 -0.04 2.34 2.38 1sroA9 GLU 4 HG3 0.02 -0.03 0.15 -0.04 2.34 2.43 1sroA9 VAL 5 H 0.02 0.12 0.13 -0.55 8.24 7.96 1sroA9 VAL 5 HA 0.02 0.02 0.46 -0.75 4.13 3.88 1sroA9 VAL 5 HB 0.01 0.01 0.11 -0.04 2.12 2.21 1sroA9 VAL 5 HG13 -0.00 0.08 -0.01 -0.04 0.97 0.99 1sroA9 VAL 5 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 1sroA9 GLY 6 H 0.01 0.40 0.21 -0.55 8.43 8.50 1sroA9 GLY 6 HA2 0.02 0.05 0.30 -0.51 4.01 3.87 1sroA9 GLY 6 HA3 0.02 0.08 0.47 -0.51 4.01 4.07 1sroA9 ARG 7 H 0.07 0.01 -0.49 -0.55 8.46 7.50 1sroA9 ARG 7 HA 0.06 0.13 0.54 -0.75 4.34 4.32 1sroA9 ARG 7 HB2 0.09 0.17 0.08 -0.04 1.90 2.19 1sroA9 ARG 7 HB3 0.23 -0.10 0.01 -0.04 1.80 1.91 1sroA9 ARG 7 HG2 0.05 0.08 -0.02 -0.04 1.67 1.73 1sroA9 ARG 7 HG3 0.03 -0.00 0.15 -0.04 1.67 1.81 1sroA9 ARG 7 HD2 0.04 -0.06 0.07 -0.04 3.22 3.23 1sroA9 ARG 7 HD3 -0.06 -0.00 -0.00 -0.04 3.22 3.11 1sroA9 VAL 8 H 0.06 0.15 0.16 -0.55 8.24 8.07 1sroA9 VAL 8 HA 0.12 0.28 1.21 -0.75 4.13 4.98 1sroA9 VAL 8 HB 0.03 -0.07 0.23 -0.04 2.12 2.27 1sroA9 VAL 8 HG13 0.05 0.03 0.02 -0.04 0.97 1.02 1sroA9 VAL 8 HG23 0.04 0.00 -0.07 -0.04 0.95 0.88 1sroA9 TYR 9 H 0.26 0.22 -0.03 -0.55 8.29 8.20 1sroA9 TYR 9 HA 0.00 0.18 0.63 -0.75 4.56 4.62 1sroA9 TYR 9 HB2 0.01 -0.06 -0.14 -0.04 3.06 2.83 1sroA9 TYR 9 HB3 0.01 -0.07 0.00 -0.04 2.98 2.87 1sroA9 TYR 9 HD2 0.00 -0.03 -0.24 -0.04 7.15 6.84 1sroA9 TYR 9 HE2 -0.00 0.02 -0.09 -0.04 6.85 6.74 1sroA9 THR 10 H 0.15 0.20 0.05 -0.55 8.28 8.13 1sroA9 THR 10 HA 0.06 0.08 0.71 -0.75 4.39 4.49 1sroA9 THR 10 HB 0.01 -0.02 0.05 -0.04 4.32 4.31 1sroA9 THR 10 HG23 0.02 0.02 -0.19 -0.04 1.22 1.03 1sroA9 GLY 11 H 0.06 0.59 0.23 -0.55 8.43 8.77 1sroA9 GLY 11 HA2 0.05 0.14 1.24 -0.51 4.01 4.93 1sroA9 GLY 11 HA3 0.06 -0.11 0.25 -0.51 4.01 3.70 1sroA9 LYS 12 H 0.04 0.30 0.36 -0.55 8.42 8.57 1sroA9 LYS 12 HA 0.03 0.16 0.92 -0.75 4.32 4.68 1sroA9 LYS 12 HB2 0.03 -0.07 -0.03 -0.04 1.87 1.76 1sroA9 LYS 12 HB3 0.02 0.18 0.12 -0.04 1.79 2.07 1sroA9 LYS 12 HG2 0.02 0.06 -0.02 -0.04 1.46 1.48 1sroA9 LYS 12 HG3 0.03 -0.07 -0.11 -0.04 1.46 1.26 1sroA9 LYS 12 HD2 0.03 -0.04 0.09 -0.04 1.69 1.74 1sroA9 LYS 12 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 1sroA9 LYS 12 HE2 0.02 0.05 -0.05 -0.04 2.99 2.97 1sroA9 LYS 12 HE3 0.02 -0.08 -0.02 -0.04 2.99 2.87 1sroA9 VAL 13 H 0.03 0.61 0.21 -0.55 8.24 8.54 1sroA9 VAL 13 HA 0.05 0.13 0.78 -0.75 4.13 4.34 1sroA9 VAL 13 HB 0.02 -0.13 0.39 -0.04 2.12 2.37 1sroA9 VAL 13 HG13 0.03 -0.02 -0.32 -0.04 0.97 0.61 1sroA9 VAL 13 HG23 0.03 -0.07 -0.04 -0.04 0.95 0.83 1sroA9 THR 14 H 0.06 0.21 0.17 -0.55 8.28 8.17 1sroA9 THR 14 HA 0.03 0.21 0.84 -0.75 4.39 4.71 1sroA9 THR 14 HB 0.04 0.03 0.05 -0.04 4.32 4.40 1sroA9 THR 14 HG23 0.04 -0.02 -0.22 -0.04 1.22 0.97 1sroA9 ARG 15 H 0.07 0.19 -0.03 -0.55 8.46 8.14 1sroA9 ARG 15 HA 0.01 0.08 0.40 -0.75 4.34 4.07 1sroA9 ARG 15 HB2 0.11 -0.02 -0.12 -0.04 1.90 1.83 1sroA9 ARG 15 HB3 0.09 0.13 0.11 -0.04 1.80 2.08 1sroA9 ARG 15 HG2 0.16 -0.25 -0.60 -0.04 1.67 0.94 1sroA9 ARG 15 HG3 0.37 -0.01 -0.22 -0.04 1.67 1.77 1sroA9 ARG 15 HD2 0.09 0.36 -0.28 -0.04 3.22 3.35 1sroA9 ARG 15 HD3 0.10 -0.03 -0.23 -0.04 3.22 3.02 1sroA9 ILE 16 H -0.12 0.27 0.16 -0.55 8.25 8.02 1sroA9 ILE 16 HA -0.15 -0.14 0.93 -0.75 4.18 4.06 1sroA9 ILE 16 HB -0.11 0.00 -0.04 -0.04 1.89 1.71 1sroA9 ILE 16 HG12 -0.02 0.14 -0.20 -0.04 1.49 1.37 1sroA9 ILE 16 HG13 -0.03 -0.11 -0.47 -0.04 1.21 0.56 1sroA9 ILE 16 HG23 -0.11 0.04 -0.00 -0.04 0.93 0.82 1sroA9 ILE 16 HD13 -0.02 -0.01 -0.23 -0.04 0.88 0.58 1sroA9 VAL 17 H -0.33 0.56 0.19 -0.55 8.24 8.11 1sroA9 VAL 17 HA -0.51 0.19 0.82 -0.75 4.13 3.88 1sroA9 VAL 17 HB -1.08 0.04 -0.04 -0.04 2.12 1.00 1sroA9 VAL 17 HG13 -1.36 0.01 -0.66 -0.04 0.97 -1.08 1sroA9 VAL 17 HG23 -1.49 -0.04 -0.44 -0.04 0.95 -1.06 1sroA9 ASP 18 H -0.51 0.18 0.14 -0.55 8.40 7.65 1sroA9 ASP 18 HA -0.19 0.07 0.48 -0.75 4.63 4.24 1sroA9 ASP 18 HB2 -0.12 -0.04 0.16 -0.04 2.71 2.66 1sroA9 ASP 18 HB3 -0.06 0.06 0.08 -0.04 2.70 2.74 1sroA9 PHE 19 H -1.18 0.04 -0.17 -0.55 8.34 6.48 1sroA9 PHE 19 HA -0.08 0.20 0.64 -0.75 4.62 4.62 1sroA9 PHE 19 HB2 -0.01 0.01 0.21 -0.04 3.15 3.32 1sroA9 PHE 19 HB3 -0.01 0.03 0.08 -0.04 3.06 3.12 1sroA9 PHE 19 HD2 0.12 -0.00 -0.11 -0.04 7.28 7.25 1sroA9 PHE 19 HE2 0.14 0.03 -0.08 -0.04 7.38 7.43 1sroA9 PHE 19 HZ 0.05 0.04 -0.06 -0.04 7.32 7.31 1sroA9 GLY 20 H -0.31 0.56 -0.71 -0.55 8.43 7.42 1sroA9 GLY 20 HA2 -0.17 0.09 0.33 -0.51 4.01 3.76 1sroA9 GLY 20 HA3 -0.10 -0.06 0.72 -0.51 4.01 4.07 1sroA9 ALA 21 H 0.14 0.23 -0.12 -0.55 8.40 8.10 1sroA9 ALA 21 HA -0.13 -0.25 0.77 -0.75 4.34 3.98 1sroA9 ALA 21 HB3 0.03 0.11 0.00 -0.04 1.41 1.50 1sroA9 PHE 22 H 0.07 0.34 0.18 -0.55 8.34 8.37 1sroA9 PHE 22 HA 0.04 0.09 0.91 -0.75 4.62 4.91 1sroA9 PHE 22 HB2 0.01 -0.07 -0.25 -0.04 3.15 2.80 1sroA9 PHE 22 HB3 0.02 0.09 -0.01 -0.04 3.06 3.12 1sroA9 PHE 22 HD2 0.05 0.09 -0.58 -0.04 7.28 6.80 1sroA9 PHE 22 HE2 0.18 -0.00 -0.17 -0.04 7.38 7.34 1sroA9 PHE 22 HZ 0.24 0.00 -0.13 -0.04 7.32 7.40 1sroA9 VAL 23 H 0.09 0.66 0.25 -0.55 8.24 8.69 1sroA9 VAL 23 HA 0.08 0.00 0.79 -0.75 4.13 4.25 1sroA9 VAL 23 HB 0.06 -0.15 -0.51 -0.04 2.12 1.48 1sroA9 VAL 23 HG13 0.05 0.08 -0.20 -0.04 0.97 0.86 1sroA9 VAL 23 HG23 0.08 -0.01 -0.31 -0.04 0.95 0.66 1sroA9 ALA 24 H 0.05 0.67 0.32 -0.55 8.40 8.89 1sroA9 ALA 24 HA 0.02 0.03 1.16 -0.75 4.34 4.80 1sroA9 ALA 24 HB3 0.03 0.05 0.07 -0.04 1.41 1.52 1sroA9 ILE 25 H 0.04 0.54 0.34 -0.55 8.25 8.62 1sroA9 ILE 25 HA 0.07 0.27 1.06 -0.75 4.18 4.83 1sroA9 ILE 25 HB 0.20 0.01 0.18 -0.04 1.89 2.24 1sroA9 ILE 25 HG12 0.04 -0.20 -0.41 -0.04 1.49 0.88 1sroA9 ILE 25 HG13 0.07 0.17 -0.21 -0.04 1.21 1.19 1sroA9 ILE 25 HG23 0.16 -0.01 -0.36 -0.04 0.93 0.68 1sroA9 ILE 25 HD13 0.07 0.01 -0.23 -0.04 0.88 0.69 1sroA9 GLY 26 H 0.04 0.12 -0.13 -0.55 8.43 7.91 1sroA9 GLY 26 HA2 0.02 0.06 0.30 -0.51 4.01 3.88 1sroA9 GLY 26 HA3 0.03 0.20 0.97 -0.51 4.01 4.70 1sroA9 GLY 27 H 0.02 0.20 0.08 -0.55 8.43 8.17 1sroA9 GLY 27 HA2 0.02 0.21 0.81 -0.51 4.01 4.54 1sroA9 GLY 27 HA3 0.01 0.03 0.38 -0.51 4.01 3.93 1sroA9 GLY 28 H 0.02 0.13 -0.48 -0.55 8.43 7.56 1sroA9 GLY 28 HA2 0.01 0.13 0.54 -0.51 4.01 4.19 1sroA9 GLY 28 HA3 0.02 0.02 0.24 -0.51 4.01 3.78 1sroA9 LYS 29 H 0.03 0.08 0.00 -0.55 8.42 7.97 1sroA9 LYS 29 HA -0.00 0.25 0.92 -0.75 4.32 4.74 1sroA9 LYS 29 HB2 0.05 -0.01 -0.02 -0.04 1.87 1.85 1sroA9 LYS 29 HB3 0.00 0.05 0.03 -0.04 1.79 1.83 1sroA9 LYS 29 HG2 0.03 -0.16 -0.37 -0.04 1.46 0.91 1sroA9 LYS 29 HG3 0.05 0.03 -0.07 -0.04 1.46 1.42 1sroA9 LYS 29 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1sroA9 LYS 29 HD3 -0.00 0.13 -0.03 -0.04 1.68 1.73 1sroA9 LYS 29 HE2 0.01 0.01 -0.14 -0.04 2.99 2.82 1sroA9 LYS 29 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 1sroA9 GLU 30 H -0.02 0.25 0.17 -0.55 8.60 8.45 1sroA9 GLU 30 HA 0.01 -0.29 1.18 -0.75 4.29 4.44 1sroA9 GLU 30 HB2 -0.02 0.46 0.26 -0.04 2.09 2.74 1sroA9 GLU 30 HB3 -0.00 -0.05 0.02 -0.04 1.99 1.91 1sroA9 GLU 30 HG2 -0.03 -0.10 0.07 -0.04 2.34 2.24 1sroA9 GLU 30 HG3 -0.08 0.07 0.01 -0.04 2.34 2.30 1sroA9 GLY 31 H 0.01 0.02 -0.33 -0.55 8.43 7.58 1sroA9 GLY 31 HA2 -0.05 0.21 0.68 -0.51 4.01 4.34 1sroA9 GLY 31 HA3 -0.01 -0.06 0.10 -0.51 4.01 3.53 1sroA9 LEU 32 H -0.01 0.18 0.10 -0.55 8.37 8.08 1sroA9 LEU 32 HA 0.06 -0.10 0.83 -0.75 4.35 4.39 1sroA9 LEU 32 HB2 -0.14 0.12 -0.16 -0.04 1.64 1.42 1sroA9 LEU 32 HB3 -0.02 0.02 0.19 -0.04 1.64 1.79 1sroA9 LEU 32 HG 0.27 0.22 0.15 -0.04 1.64 2.24 1sroA9 LEU 32 HD13 -0.93 -0.02 -0.02 -0.04 0.93 -0.07 1sroA9 LEU 32 HD23 0.18 -0.06 -0.06 -0.04 0.89 0.91 1sroA9 VAL 33 H 0.17 0.16 -0.24 -0.55 8.24 7.78 1sroA9 VAL 33 HA 0.08 0.23 0.75 -0.75 4.13 4.44 1sroA9 VAL 33 HB 0.09 -0.11 -0.03 -0.04 2.12 2.03 1sroA9 VAL 33 HG13 0.04 0.03 -0.10 -0.04 0.97 0.90 1sroA9 VAL 33 HG23 0.07 -0.03 -0.23 -0.04 0.95 0.72 1sroA9 HIS 34 H 0.21 0.35 -0.32 -0.55 8.41 8.10 1sroA9 HIS 34 HA 0.17 -0.16 0.43 -0.75 4.63 4.32 1sroA9 HIS 34 HB2 0.10 0.10 0.07 -0.04 3.26 3.49 1sroA9 HIS 34 HB3 0.06 0.01 -0.13 -0.04 3.20 3.09 1sroA9 HIS 34 HD2 0.41 -0.07 -0.01 -0.04 6.97 7.25 1sroA9 HIS 34 HE1 0.06 -0.00 0.05 -0.04 7.75 7.81 1sroA9 ILE 35 H -0.56 0.29 0.38 -0.55 8.25 7.81 1sroA9 ILE 35 HA -0.13 0.06 0.34 -0.75 4.18 3.69 1sroA9 ILE 35 HB -0.18 -0.01 -0.30 -0.04 1.89 1.36 1sroA9 ILE 35 HG12 -0.09 -0.02 -0.15 -0.04 1.49 1.19 1sroA9 ILE 35 HG13 -0.12 -0.03 -0.20 -0.04 1.21 0.83 1sroA9 ILE 35 HG23 -0.42 -0.02 0.08 -0.04 0.93 0.53 1sroA9 ILE 35 HD13 -0.08 0.05 -0.05 -0.04 0.88 0.76 1sroA9 SER 36 H -0.11 0.07 -0.27 -0.55 8.46 7.59 1sroA9 SER 36 HA -0.04 0.10 0.49 -0.75 4.49 4.30 1sroA9 SER 36 HB2 0.02 0.04 0.14 -0.04 3.95 4.10 1sroA9 SER 36 HB3 0.04 -0.05 0.08 -0.04 3.93 3.95 1sroA9 GLN 37 H -0.03 0.49 -0.80 -0.55 8.47 7.59 1sroA9 GLN 37 HA 0.01 0.15 0.61 -0.75 4.36 4.37 1sroA9 GLN 37 HB2 0.08 -0.03 -0.00 -0.04 2.15 2.16 1sroA9 GLN 37 HB3 0.04 -0.02 0.31 -0.04 2.02 2.31 1sroA9 GLN 37 HG2 0.06 0.19 -0.12 -0.04 2.40 2.49 1sroA9 GLN 37 HG3 0.14 -0.26 -0.78 -0.04 2.39 1.46 1sroA9 GLN 37 HE21 0.05 0.00 -0.04 -0.04 6.97 6.94 1sroA9 GLN 37 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 1sroA9 ILE 38 H -0.08 0.12 -0.04 -0.55 8.25 7.70 1sroA9 ILE 38 HA -0.02 0.17 0.86 -0.75 4.18 4.44 1sroA9 ILE 38 HB -0.34 -0.06 0.18 -0.04 1.89 1.63 1sroA9 ILE 38 HG12 -0.19 -0.07 0.02 -0.04 1.49 1.21 1sroA9 ILE 38 HG13 -0.02 0.02 -0.06 -0.04 1.21 1.10 1sroA9 ILE 38 HG23 -0.26 -0.03 -0.05 -0.04 0.93 0.54 1sroA9 ILE 38 HD13 -0.07 0.05 -0.28 -0.04 0.88 0.54 1sroA9 ALA 39 H -0.23 -0.04 0.01 -0.55 8.40 7.59 1sroA9 ALA 39 HA 0.02 0.59 0.87 -0.75 4.34 5.05 1sroA9 ALA 39 HB3 0.10 -0.03 0.10 -0.04 1.41 1.54 1sroA9 ASP 40 H 0.03 0.14 0.13 -0.55 8.40 8.15 1sroA9 ASP 40 HA 0.00 0.09 0.35 -0.75 4.63 4.32 1sroA9 ASP 40 HB2 0.01 -0.20 0.14 -0.04 2.71 2.62 1sroA9 ASP 40 HB3 0.01 0.06 0.06 -0.04 2.70 2.79 1sroA9 LYS 41 H -0.03 -0.21 -0.07 -0.55 8.42 7.55 1sroA9 LYS 41 HA -0.07 0.13 0.26 -0.75 4.32 3.88 1sroA9 LYS 41 HB2 -0.02 0.34 0.29 -0.04 1.87 2.44 1sroA9 LYS 41 HB3 -0.01 -0.09 -0.31 -0.04 1.79 1.33 1sroA9 LYS 41 HG2 -0.02 -0.06 -0.13 -0.04 1.46 1.21 1sroA9 LYS 41 HG3 -0.03 -0.02 0.14 -0.04 1.46 1.51 1sroA9 LYS 41 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 1sroA9 LYS 41 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1sroA9 LYS 41 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1sroA9 LYS 41 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1sroA9 ARG 42 H -0.01 -0.10 0.08 -0.55 8.46 7.88 1sroA9 ARG 42 HA 0.00 0.17 0.54 -0.75 4.34 4.29 1sroA9 ARG 42 HB2 0.06 -0.05 0.17 -0.04 1.90 2.04 1sroA9 ARG 42 HB3 0.11 0.04 0.27 -0.04 1.80 2.18 1sroA9 ARG 42 HG2 0.03 0.02 0.08 -0.04 1.67 1.76 1sroA9 ARG 42 HG3 0.02 0.01 0.00 -0.04 1.67 1.66 1sroA9 ARG 42 HD2 0.05 0.00 0.06 -0.04 3.22 3.30 1sroA9 ARG 42 HD3 0.03 0.03 0.04 -0.04 3.22 3.27 1sroA9 VAL 43 H -0.15 0.43 -0.85 -0.55 8.24 7.12 1sroA9 VAL 43 HA -0.07 0.21 0.80 -0.75 4.13 4.31 1sroA9 VAL 43 HB -0.38 0.13 0.04 -0.04 2.12 1.86 1sroA9 VAL 43 HG13 -0.39 0.05 -0.04 -0.04 0.97 0.55 1sroA9 VAL 43 HG23 -1.68 -0.06 -0.15 -0.04 0.95 -0.98 1sroA9 GLU 44 H 0.01 0.21 -0.45 -0.55 8.60 7.83 1sroA9 GLU 44 HA -0.02 0.06 0.31 -0.75 4.29 3.88 1sroA9 GLU 44 HB2 0.02 -0.00 0.07 -0.04 2.09 2.14 1sroA9 GLU 44 HB3 0.01 0.02 -0.07 -0.04 1.99 1.91 1sroA9 GLU 44 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 1sroA9 GLU 44 HG3 -0.00 0.01 0.08 -0.04 2.34 2.39 1sroA9 LYS 45 H 0.08 0.01 -0.77 -0.55 8.42 7.19 1sroA9 LYS 45 HA -0.00 0.20 0.98 -0.75 4.32 4.75 1sroA9 LYS 45 HB2 0.06 0.00 0.03 -0.04 1.87 1.93 1sroA9 LYS 45 HB3 0.05 -0.09 -0.03 -0.04 1.79 1.69 1sroA9 LYS 45 HG2 0.01 0.03 -0.04 -0.04 1.46 1.42 1sroA9 LYS 45 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 1sroA9 LYS 45 HD2 0.01 -0.09 -0.80 -0.04 1.69 0.76 1sroA9 LYS 45 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.52 1sroA9 LYS 45 HE2 -0.02 0.03 0.11 -0.04 2.99 3.06 1sroA9 LYS 45 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1sroA9 VAL 46 H -0.04 0.31 0.19 -0.55 8.24 8.15 1sroA9 VAL 46 HA 0.00 0.11 0.56 -0.75 4.13 4.04 1sroA9 VAL 46 HB -0.07 0.04 -0.06 -0.04 2.12 1.99 1sroA9 VAL 46 HG13 -0.07 -0.02 -0.18 -0.04 0.97 0.66 1sroA9 VAL 46 HG23 -0.12 -0.04 0.22 -0.04 0.95 0.96 1sroA9 THR 47 H -0.01 0.08 -0.14 -0.55 8.28 7.67 1sroA9 THR 47 HA -0.00 0.14 0.45 -0.75 4.39 4.22 1sroA9 THR 47 HB -0.02 0.05 0.12 -0.04 4.32 4.43 1sroA9 THR 47 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.08 1sroA9 ASP 48 H 0.12 0.13 -0.94 -0.55 8.40 7.16 1sroA9 ASP 48 HA -0.02 0.18 0.74 -0.75 4.63 4.78 1sroA9 ASP 48 HB2 0.20 0.18 0.11 -0.04 2.71 3.15 1sroA9 ASP 48 HB3 -0.09 -0.00 0.01 -0.04 2.70 2.57 1sroA9 TYR 49 H 0.34 0.08 -0.01 -0.55 8.29 8.15 1sroA9 TYR 49 HA -0.00 0.13 0.66 -0.75 4.56 4.58 1sroA9 TYR 49 HB2 -0.01 0.03 0.16 -0.04 3.06 3.20 1sroA9 TYR 49 HB3 0.00 0.01 0.01 -0.04 2.98 2.96 1sroA9 TYR 49 HD2 -0.01 0.09 0.04 -0.04 7.15 7.24 1sroA9 TYR 49 HE2 -0.00 -0.04 0.02 -0.04 6.85 6.78 1sroA9 LEU 50 H 0.12 0.36 0.07 -0.55 8.37 8.37 1sroA9 LEU 50 HA 0.05 0.15 0.74 -0.75 4.35 4.54 1sroA9 LEU 50 HB2 0.05 0.13 0.11 -0.04 1.64 1.88 1sroA9 LEU 50 HB3 0.03 -0.07 -0.12 -0.04 1.64 1.43 1sroA9 LEU 50 HG 0.06 0.05 -0.03 -0.04 1.64 1.68 1sroA9 LEU 50 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.85 1sroA9 LEU 50 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.82 1sroA9 GLN 51 H 0.02 0.17 0.06 -0.55 8.47 8.17 1sroA9 GLN 51 HA 0.00 0.13 0.64 -0.75 4.36 4.38 1sroA9 GLN 51 HB2 -0.00 0.17 -0.26 -0.04 2.15 2.02 1sroA9 GLN 51 HB3 0.00 -0.08 -0.03 -0.04 2.02 1.87 1sroA9 GLN 51 HG2 -0.00 -0.02 -0.14 -0.04 2.40 2.19 1sroA9 GLN 51 HG3 -0.00 0.08 -0.31 -0.04 2.39 2.12 1sroA9 GLN 51 HE21 -0.01 -0.08 0.06 -0.04 6.97 6.89 1sroA9 GLN 51 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.67 1sroA9 MET 52 H -0.00 0.16 0.04 -0.55 8.47 8.13 1sroA9 MET 52 HA 0.01 0.07 0.39 -0.75 4.52 4.24 1sroA9 MET 52 HB2 -0.00 -0.02 0.15 -0.04 2.15 2.24 1sroA9 MET 52 HB3 0.00 0.06 0.00 -0.04 2.03 2.05 1sroA9 MET 52 HG2 0.01 0.04 -0.24 -0.04 2.63 2.39 1sroA9 MET 52 HG3 -0.01 -0.06 -0.10 -0.04 2.56 2.34 1sroA9 MET 52 HE3 -0.03 -0.03 -0.04 -0.04 2.10 1.96 1sroA9 GLY 53 H 0.02 0.30 0.41 -0.55 8.43 8.62 1sroA9 GLY 53 HA2 0.01 -0.02 0.41 -0.51 4.01 3.90 1sroA9 GLY 53 HA3 0.01 0.18 0.89 -0.51 4.01 4.57 1sroA9 GLN 54 H 0.01 0.42 -0.02 -0.55 8.47 8.34 1sroA9 GLN 54 HA 0.01 0.11 0.51 -0.75 4.36 4.23 1sroA9 GLN 54 HB2 0.01 0.06 0.16 -0.04 2.15 2.34 1sroA9 GLN 54 HB3 0.02 0.00 0.09 -0.04 2.02 2.08 1sroA9 GLN 54 HG2 0.00 0.01 -0.00 -0.04 2.40 2.37 1sroA9 GLN 54 HG3 0.00 -0.01 -0.06 -0.04 2.39 2.28 1sroA9 GLN 54 HE21 -0.00 -0.02 -0.11 -0.04 6.97 6.80 1sroA9 GLN 54 HE22 -0.01 0.04 -0.05 -0.04 7.69 7.63 1sroA9 GLU 55 H 0.02 0.22 0.17 -0.55 8.60 8.46 1sroA9 GLU 55 HA 0.03 0.10 0.91 -0.75 4.29 4.57 1sroA9 GLU 55 HB2 0.01 -0.02 0.00 -0.04 2.09 2.04 1sroA9 GLU 55 HB3 0.02 0.01 -0.08 -0.04 1.99 1.89 1sroA9 GLU 55 HG2 0.02 -0.02 -0.17 -0.04 2.34 2.13 1sroA9 GLU 55 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 1sroA9 VAL 56 H 0.04 0.62 0.28 -0.55 8.24 8.63 1sroA9 VAL 56 HA 0.03 0.20 0.93 -0.75 4.13 4.54 1sroA9 VAL 56 HB 0.04 0.09 0.04 -0.04 2.12 2.25 1sroA9 VAL 56 HG13 0.03 0.06 -0.16 -0.04 0.97 0.86 1sroA9 VAL 56 HG23 0.05 0.01 -0.03 -0.04 0.95 0.93 1sroA9 PRO 57 HA 0.05 0.08 0.72 -0.51 4.44 4.78 1sroA9 PRO 57 HB2 0.04 0.06 0.05 -0.04 2.28 2.38 1sroA9 PRO 57 HB3 0.03 0.04 0.14 -0.04 2.02 2.18 1sroA9 PRO 57 HG2 0.03 -0.00 0.10 -0.04 2.03 2.12 1sroA9 PRO 57 HG3 0.02 0.04 0.09 -0.04 2.03 2.15 1sroA9 PRO 57 HD2 0.03 0.10 0.27 -0.04 3.68 4.04 1sroA9 PRO 57 HD3 0.03 0.19 0.23 -0.04 3.65 4.06 1sroA9 VAL 58 H 0.09 0.49 0.06 -0.55 8.24 8.33 1sroA9 VAL 58 HA 0.05 0.14 0.74 -0.75 4.13 4.30 1sroA9 VAL 58 HB 0.03 0.10 -0.69 -0.04 2.12 1.52 1sroA9 VAL 58 HG13 0.05 0.04 -0.55 -0.04 0.97 0.47 1sroA9 VAL 58 HG23 0.04 -0.08 -0.30 -0.04 0.95 0.57 1sroA9 LYS 59 H 0.03 0.44 0.22 -0.55 8.42 8.55 1sroA9 LYS 59 HA 0.08 0.30 1.12 -0.75 4.32 5.07 1sroA9 LYS 59 HB2 0.02 -0.02 -0.01 -0.04 1.87 1.81 1sroA9 LYS 59 HB3 0.03 0.12 -0.08 -0.04 1.79 1.82 1sroA9 LYS 59 HG2 0.04 0.05 -0.28 -0.04 1.46 1.23 1sroA9 LYS 59 HG3 0.03 -0.02 -0.37 -0.04 1.46 1.06 1sroA9 LYS 59 HD2 0.02 0.06 -0.09 -0.04 1.69 1.64 1sroA9 LYS 59 HD3 0.02 0.02 -0.07 -0.04 1.68 1.61 1sroA9 LYS 59 HE2 0.03 0.06 -0.06 -0.04 2.99 2.98 1sroA9 LYS 59 HE3 0.03 -0.10 -0.03 -0.04 2.99 2.84 1sroA9 VAL 60 H 0.04 0.53 0.11 -0.55 8.24 8.37 1sroA9 VAL 60 HA -0.16 0.06 0.42 -0.75 4.13 3.70 1sroA9 VAL 60 HB -0.02 -0.15 0.25 -0.04 2.12 2.15 1sroA9 VAL 60 HG13 -0.12 -0.01 -0.15 -0.04 0.97 0.65 1sroA9 VAL 60 HG23 -0.39 0.01 -0.09 -0.04 0.95 0.44 1sroA9 LEU 61 H -0.05 0.47 0.62 -0.55 8.37 8.86 1sroA9 LEU 61 HA -0.01 -0.01 0.37 -0.75 4.35 3.94 1sroA9 LEU 61 HB2 -0.02 0.02 0.08 -0.04 1.64 1.68 1sroA9 LEU 61 HB3 -0.03 0.01 0.07 -0.04 1.64 1.65 1sroA9 LEU 61 HG -0.01 -0.06 0.09 -0.04 1.64 1.61 1sroA9 LEU 61 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 1sroA9 LEU 61 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1sroA9 GLU 62 H -0.06 0.27 -0.16 -0.55 8.60 8.10 1sroA9 GLU 62 HA -0.03 -0.02 0.33 -0.75 4.29 3.81 1sroA9 GLU 62 HB2 -0.02 0.21 -0.48 -0.04 2.09 1.75 1sroA9 GLU 62 HB3 -0.03 -0.08 -0.15 -0.04 1.99 1.69 1sroA9 GLU 62 HG2 -0.02 -0.04 0.05 -0.04 2.34 2.29 1sroA9 GLU 62 HG3 -0.02 -0.25 0.18 -0.04 2.34 2.21 1sroA9 VAL 63 H -0.03 0.01 0.13 -0.55 8.24 7.79 1sroA9 VAL 63 HA -0.05 0.44 0.78 -0.75 4.13 4.54 1sroA9 VAL 63 HB -0.04 -0.08 0.01 -0.04 2.12 1.97 1sroA9 VAL 63 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.75 1sroA9 VAL 63 HG23 -0.09 -0.01 -0.25 -0.04 0.95 0.56 1sroA9 ASP 64 H -0.02 0.07 0.13 -0.55 8.40 8.03 1sroA9 ASP 64 HA -0.02 0.11 0.29 -0.75 4.63 4.26 1sroA9 ASP 64 HB2 -0.01 0.09 -0.02 -0.04 2.71 2.73 1sroA9 ASP 64 HB3 -0.01 0.05 0.12 -0.04 2.70 2.82 1sroA9 ARG 65 H -0.02 -0.05 -0.24 -0.55 8.46 7.59 1sroA9 ARG 65 HA -0.02 0.10 0.41 -0.75 4.34 4.08 1sroA9 ARG 65 HB2 -0.02 -0.10 0.04 -0.04 1.90 1.79 1sroA9 ARG 65 HB3 -0.02 0.05 -0.11 -0.04 1.80 1.69 1sroA9 ARG 65 HG2 -0.01 -0.01 -0.00 -0.04 1.67 1.61 1sroA9 ARG 65 HG3 -0.01 0.01 0.01 -0.04 1.67 1.63 1sroA9 ARG 65 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1sroA9 ARG 65 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 1sroA9 GLN 66 H -0.03 -0.09 -0.51 -0.55 8.47 7.30 1sroA9 GLN 66 HA -0.03 0.17 0.87 -0.75 4.36 4.61 1sroA9 GLN 66 HB2 -0.05 -0.06 -0.08 -0.04 2.15 1.92 1sroA9 GLN 66 HB3 -0.04 0.07 -0.14 -0.04 2.02 1.87 1sroA9 GLN 66 HG2 -0.04 -0.05 -0.12 -0.04 2.40 2.14 1sroA9 GLN 66 HG3 -0.05 0.07 -0.16 -0.04 2.39 2.22 1sroA9 GLN 66 HE21 -0.03 0.06 -0.12 -0.04 6.97 6.83 1sroA9 GLN 66 HE22 -0.02 0.03 -0.12 -0.04 7.69 7.54 1sroA9 GLY 67 H -0.03 0.21 0.04 -0.55 8.43 8.10 1sroA9 GLY 67 HA2 -0.04 0.09 0.45 -0.51 4.01 4.01 1sroA9 GLY 67 HA3 -0.03 0.04 0.33 -0.51 4.01 3.84 1sroA9 ARG 68 H -0.05 0.02 -0.84 -0.55 8.46 7.03 1sroA9 ARG 68 HA -0.07 0.16 0.60 -0.75 4.34 4.27 1sroA9 ARG 68 HB2 -0.08 0.01 -0.00 -0.04 1.90 1.79 1sroA9 ARG 68 HB3 -0.09 0.02 0.10 -0.04 1.80 1.79 1sroA9 ARG 68 HG2 -0.05 -0.01 -0.17 -0.04 1.67 1.39 1sroA9 ARG 68 HG3 -0.06 -0.04 -0.05 -0.04 1.67 1.49 1sroA9 ARG 68 HD2 -0.08 0.01 -0.01 -0.04 3.22 3.10 1sroA9 ARG 68 HD3 -0.06 0.02 -0.03 -0.04 3.22 3.10 1sroA9 ILE 69 H -0.06 0.20 -0.85 -0.55 8.25 6.98 1sroA9 ILE 69 HA -0.09 -0.06 0.33 -0.75 4.18 3.60 1sroA9 ILE 69 HB -0.09 0.10 -0.14 -0.04 1.89 1.72 1sroA9 ILE 69 HG12 -0.09 -0.07 0.01 -0.04 1.49 1.30 1sroA9 ILE 69 HG13 -0.06 0.06 0.02 -0.04 1.21 1.19 1sroA9 ILE 69 HG23 -0.11 -0.05 -0.06 -0.04 0.93 0.67 1sroA9 ILE 69 HD13 -0.05 0.00 0.06 -0.04 0.88 0.85 1sroA9 ARG 70 H -0.08 0.41 0.15 -0.55 8.46 8.39 1sroA9 ARG 70 HA -0.06 0.20 0.70 -0.75 4.34 4.43 1sroA9 ARG 70 HB2 -0.05 0.00 0.03 -0.04 1.90 1.84 1sroA9 ARG 70 HB3 -0.05 -0.24 0.27 -0.04 1.80 1.74 1sroA9 ARG 70 HG2 -0.03 -0.04 -0.08 -0.04 1.67 1.49 1sroA9 ARG 70 HG3 -0.03 0.08 -0.06 -0.04 1.67 1.62 1sroA9 ARG 70 HD2 -0.06 0.10 -0.08 -0.04 3.22 3.15 1sroA9 ARG 70 HD3 -0.04 -0.07 -0.10 -0.04 3.22 2.96 1sroA9 LEU 71 H -0.06 0.39 0.13 -0.55 8.37 8.29 1sroA9 LEU 71 HA -0.08 0.08 0.76 -0.75 4.35 4.36 1sroA9 LEU 71 HB2 -0.04 -0.22 0.15 -0.04 1.64 1.49 1sroA9 LEU 71 HB3 -0.02 0.00 -0.14 -0.04 1.64 1.44 1sroA9 LEU 71 HG -0.15 0.04 -0.24 -0.04 1.64 1.26 1sroA9 LEU 71 HD13 -0.07 0.02 -0.23 -0.04 0.93 0.60 1sroA9 LEU 71 HD23 -0.26 -0.00 -0.28 -0.04 0.89 0.30 1sroA9 SER 72 H -0.01 0.32 0.30 -0.55 8.46 8.52 1sroA9 SER 72 HA 0.02 0.24 1.04 -0.75 4.49 5.03 1sroA9 SER 72 HB2 0.00 -0.04 0.18 -0.04 3.95 4.05 1sroA9 SER 72 HB3 0.01 0.17 0.00 -0.04 3.93 4.07 1sroA9 ILE 73 H 0.03 0.32 0.17 -0.55 8.25 8.22 1sroA9 ILE 73 HA 0.04 -0.08 0.37 -0.75 4.18 3.75 1sroA9 ILE 73 HB 0.03 0.21 0.31 -0.04 1.89 2.40 1sroA9 ILE 73 HG12 0.05 0.04 0.01 -0.04 1.49 1.55 1sroA9 ILE 73 HG13 0.05 -0.12 -0.04 -0.04 1.21 1.06 1sroA9 ILE 73 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.76 1sroA9 ILE 73 HD13 0.07 -0.03 -0.06 -0.04 0.88 0.83 1sroA9 LYS 74 H 0.04 0.46 0.37 -0.55 8.42 8.73 1sroA9 LYS 74 HA 0.03 -0.01 0.29 -0.75 4.32 3.87 1sroA9 LYS 74 HB2 0.04 0.09 0.08 -0.04 1.87 2.04 1sroA9 LYS 74 HB3 0.03 -0.07 0.02 -0.04 1.79 1.73 1sroA9 LYS 74 HG2 0.04 -0.04 -0.23 -0.04 1.46 1.20 1sroA9 LYS 74 HG3 0.03 -0.02 -0.11 -0.04 1.46 1.32 1sroA9 LYS 74 HD2 0.03 -0.14 0.06 -0.04 1.69 1.60 1sroA9 LYS 74 HD3 0.03 0.04 -0.07 -0.04 1.68 1.64 1sroA9 LYS 74 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1sroA9 LYS 74 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1sroA9 GLU 75 H 0.03 0.06 0.11 -0.55 8.60 8.24 1sroA9 GLU 75 HA 0.02 -0.05 0.31 -0.75 4.29 3.81 1sroA9 GLU 75 HB2 0.03 -0.03 -0.40 -0.04 2.09 1.65 1sroA9 GLU 75 HB3 0.04 -0.00 0.21 -0.04 1.99 2.20 1sroA9 GLU 75 HG2 0.03 -0.02 0.03 -0.04 2.34 2.33 1sroA9 GLU 75 HG3 0.02 -0.01 0.07 -0.04 2.34 2.37 1sroA9 ALA 76 H 0.02 0.02 -0.37 -0.55 8.40 7.53 1sroA9 ALA 76 HA 0.01 0.16 0.55 -0.75 4.34 4.31 1sroA9 ALA 76 HB3 0.01 0.06 -0.18 -0.04 1.41 1.26