============================================================================= 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 9.792 1.878 3.613 -99.200 -91.000 PHE 19 1.000 -8.082 1.818 -9.916 -99.200 -91.000 PHE 22 1.000 -3.896 4.859 -6.072 -99.200 -91.000 HIS 34 0.900 -4.025 -2.407 -8.086 -99.200 -91.000 TYR 49 0.840 -10.246 -6.502 3.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sroA13 ALA 1 HA 0.01 -0.05 0.16 -0.75 4.34 3.70 1sroA13 ALA 1 HB3 -0.00 -0.03 0.00 -0.04 1.41 1.34 1sroA13 GLU 2 H 0.00 -0.01 0.06 -0.55 8.60 8.10 1sroA13 GLU 2 HA 0.00 -0.07 0.27 -0.75 4.29 3.74 1sroA13 GLU 2 HB2 -0.01 -0.04 -0.41 -0.04 2.09 1.59 1sroA13 GLU 2 HB3 -0.01 0.19 0.23 -0.04 1.99 2.36 1sroA13 GLU 2 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.30 1sroA13 GLU 2 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.24 1sroA13 ILE 3 H -0.00 0.04 0.10 -0.55 8.25 7.83 1sroA13 ILE 3 HA 0.06 0.25 0.79 -0.75 4.18 4.52 1sroA13 ILE 3 HB 0.20 0.02 0.06 -0.04 1.89 2.13 1sroA13 ILE 3 HG12 -0.01 -0.09 -0.06 -0.04 1.49 1.29 1sroA13 ILE 3 HG13 0.15 0.03 -0.09 -0.04 1.21 1.26 1sroA13 ILE 3 HG23 0.16 0.03 0.03 -0.04 0.93 1.12 1sroA13 ILE 3 HD13 0.10 0.05 -0.30 -0.04 0.88 0.68 1sroA13 GLU 4 H 0.12 0.15 0.12 -0.55 8.60 8.44 1sroA13 GLU 4 HA 0.02 0.16 0.89 -0.75 4.29 4.60 1sroA13 GLU 4 HB2 0.04 0.01 0.02 -0.04 2.09 2.13 1sroA13 GLU 4 HB3 0.07 -0.04 0.11 -0.04 1.99 2.09 1sroA13 GLU 4 HG2 0.03 0.03 -0.07 -0.04 2.34 2.29 1sroA13 GLU 4 HG3 0.02 -0.00 0.07 -0.04 2.34 2.39 1sroA13 VAL 5 H -0.00 0.15 0.15 -0.55 8.24 7.98 1sroA13 VAL 5 HA -0.05 0.05 0.56 -0.75 4.13 3.93 1sroA13 VAL 5 HB -0.02 0.03 0.10 -0.04 2.12 2.19 1sroA13 VAL 5 HG13 -0.03 0.04 -0.06 -0.04 0.97 0.88 1sroA13 VAL 5 HG23 -0.07 -0.00 -0.03 -0.04 0.95 0.81 1sroA13 GLY 6 H -0.01 0.22 0.22 -0.55 8.43 8.32 1sroA13 GLY 6 HA2 0.02 0.04 0.35 -0.51 4.01 3.90 1sroA13 GLY 6 HA3 0.02 0.16 0.72 -0.51 4.01 4.40 1sroA13 ARG 7 H 0.09 0.04 -0.11 -0.55 8.46 7.93 1sroA13 ARG 7 HA 0.08 0.21 0.90 -0.75 4.34 4.77 1sroA13 ARG 7 HB2 0.26 0.06 -0.09 -0.04 1.90 2.10 1sroA13 ARG 7 HB3 0.09 0.01 0.06 -0.04 1.80 1.91 1sroA13 ARG 7 HG2 0.11 -0.05 -0.42 -0.04 1.67 1.27 1sroA13 ARG 7 HG3 0.32 0.11 0.06 -0.04 1.67 2.12 1sroA13 ARG 7 HD2 0.08 -0.03 -0.07 -0.04 3.22 3.16 1sroA13 ARG 7 HD3 0.16 -0.05 0.08 -0.04 3.22 3.37 1sroA13 VAL 8 H 0.08 0.15 0.18 -0.55 8.24 8.09 1sroA13 VAL 8 HA 0.14 0.09 0.91 -0.75 4.13 4.51 1sroA13 VAL 8 HB 0.03 -0.04 0.16 -0.04 2.12 2.22 1sroA13 VAL 8 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.90 1sroA13 VAL 8 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.93 1sroA13 TYR 9 H 0.23 0.35 0.05 -0.55 8.29 8.37 1sroA13 TYR 9 HA 0.00 0.21 0.96 -0.75 4.56 4.98 1sroA13 TYR 9 HB2 0.00 -0.10 -0.10 -0.04 3.06 2.82 1sroA13 TYR 9 HB3 0.00 0.04 -0.22 -0.04 2.98 2.76 1sroA13 TYR 9 HD2 0.00 -0.07 -0.58 -0.04 7.15 6.46 1sroA13 TYR 9 HE2 -0.00 0.01 -0.12 -0.04 6.85 6.70 1sroA13 THR 10 H -0.04 0.23 0.13 -0.55 8.28 8.05 1sroA13 THR 10 HA 0.05 0.13 0.83 -0.75 4.39 4.64 1sroA13 THR 10 HB -0.00 0.04 -0.00 -0.04 4.32 4.32 1sroA13 THR 10 HG23 0.01 -0.00 -0.21 -0.04 1.22 0.98 1sroA13 GLY 11 H 0.05 0.60 0.28 -0.55 8.43 8.81 1sroA13 GLY 11 HA2 0.05 0.22 1.16 -0.51 4.01 4.93 1sroA13 GLY 11 HA3 0.06 -0.12 0.21 -0.51 4.01 3.65 1sroA13 LYS 12 H 0.03 0.36 0.30 -0.55 8.42 8.56 1sroA13 LYS 12 HA 0.03 0.28 0.85 -0.75 4.32 4.72 1sroA13 LYS 12 HB2 0.03 -0.10 -0.10 -0.04 1.87 1.66 1sroA13 LYS 12 HB3 0.02 0.12 0.07 -0.04 1.79 1.96 1sroA13 LYS 12 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 1sroA13 LYS 12 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1sroA13 LYS 12 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.56 1sroA13 LYS 12 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1sroA13 LYS 12 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1sroA13 LYS 12 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 1sroA13 VAL 13 H 0.03 0.58 0.18 -0.55 8.24 8.48 1sroA13 VAL 13 HA 0.05 0.10 0.75 -0.75 4.13 4.27 1sroA13 VAL 13 HB 0.02 -0.11 0.40 -0.04 2.12 2.40 1sroA13 VAL 13 HG13 0.02 -0.05 -0.43 -0.04 0.97 0.47 1sroA13 VAL 13 HG23 0.03 -0.08 -0.04 -0.04 0.95 0.82 1sroA13 THR 14 H 0.06 0.20 0.17 -0.55 8.28 8.16 1sroA13 THR 14 HA 0.03 0.20 0.88 -0.75 4.39 4.75 1sroA13 THR 14 HB 0.04 0.02 0.06 -0.04 4.32 4.40 1sroA13 THR 14 HG23 0.04 0.01 -0.28 -0.04 1.22 0.95 1sroA13 ARG 15 H 0.07 0.21 -0.01 -0.55 8.46 8.18 1sroA13 ARG 15 HA 0.01 0.10 0.46 -0.75 4.34 4.16 1sroA13 ARG 15 HB2 0.21 -0.10 -0.32 -0.04 1.90 1.65 1sroA13 ARG 15 HB3 0.14 -0.02 -0.10 -0.04 1.80 1.78 1sroA13 ARG 15 HG2 0.11 -0.05 0.02 -0.04 1.67 1.71 1sroA13 ARG 15 HG3 0.05 0.20 0.35 -0.04 1.67 2.23 1sroA13 ARG 15 HD2 0.07 0.19 -0.10 -0.04 3.22 3.33 1sroA13 ARG 15 HD3 0.13 -0.13 -0.28 -0.04 3.22 2.90 1sroA13 ILE 16 H -0.11 0.28 0.16 -0.55 8.25 8.03 1sroA13 ILE 16 HA -0.13 -0.15 0.91 -0.75 4.18 4.05 1sroA13 ILE 16 HB -0.10 -0.01 -0.05 -0.04 1.89 1.69 1sroA13 ILE 16 HG12 -0.01 0.13 -0.15 -0.04 1.49 1.42 1sroA13 ILE 16 HG13 -0.02 -0.15 -0.60 -0.04 1.21 0.39 1sroA13 ILE 16 HG23 -0.11 0.02 0.00 -0.04 0.93 0.81 1sroA13 ILE 16 HD13 -0.02 0.01 -0.24 -0.04 0.88 0.58 1sroA13 VAL 17 H -0.33 0.55 0.16 -0.55 8.24 8.07 1sroA13 VAL 17 HA -0.51 0.20 0.85 -0.75 4.13 3.91 1sroA13 VAL 17 HB -1.27 0.04 -0.04 -0.04 2.12 0.81 1sroA13 VAL 17 HG13 -1.36 0.01 -0.62 -0.04 0.97 -1.04 1sroA13 VAL 17 HG23 -1.54 -0.04 -0.42 -0.04 0.95 -1.10 1sroA13 ASP 18 H -0.46 0.18 0.14 -0.55 8.40 7.71 1sroA13 ASP 18 HA -0.17 0.09 0.49 -0.75 4.63 4.28 1sroA13 ASP 18 HB2 -0.08 -0.04 0.18 -0.04 2.71 2.73 1sroA13 ASP 18 HB3 -0.02 0.06 0.03 -0.04 2.70 2.73 1sroA13 PHE 19 H -1.04 0.03 -0.20 -0.55 8.34 6.57 1sroA13 PHE 19 HA -0.06 0.21 0.65 -0.75 4.62 4.66 1sroA13 PHE 19 HB2 0.01 0.01 0.20 -0.04 3.15 3.33 1sroA13 PHE 19 HB3 0.00 0.03 0.07 -0.04 3.06 3.13 1sroA13 PHE 19 HD2 0.16 -0.00 -0.10 -0.04 7.28 7.29 1sroA13 PHE 19 HE2 0.15 0.02 -0.08 -0.04 7.38 7.43 1sroA13 PHE 19 HZ 0.03 0.04 -0.07 -0.04 7.32 7.28 1sroA13 GLY 20 H -0.33 0.56 -0.68 -0.55 8.43 7.44 1sroA13 GLY 20 HA2 -0.15 0.09 0.33 -0.51 4.01 3.78 1sroA13 GLY 20 HA3 -0.05 -0.10 0.69 -0.51 4.01 4.04 1sroA13 ALA 21 H 0.16 0.19 -0.11 -0.55 8.40 8.10 1sroA13 ALA 21 HA -0.11 -0.27 0.78 -0.75 4.34 3.99 1sroA13 ALA 21 HB3 0.03 0.13 0.02 -0.04 1.41 1.55 1sroA13 PHE 22 H 0.09 0.31 0.08 -0.55 8.34 8.27 1sroA13 PHE 22 HA 0.04 0.08 0.90 -0.75 4.62 4.88 1sroA13 PHE 22 HB2 0.01 -0.11 -0.28 -0.04 3.15 2.73 1sroA13 PHE 22 HB3 0.02 0.09 -0.00 -0.04 3.06 3.13 1sroA13 PHE 22 HD2 0.05 0.08 -0.60 -0.04 7.28 6.76 1sroA13 PHE 22 HE2 0.18 -0.00 -0.16 -0.04 7.38 7.35 1sroA13 PHE 22 HZ 0.25 0.00 -0.12 -0.04 7.32 7.41 1sroA13 VAL 23 H 0.09 0.65 0.22 -0.55 8.24 8.64 1sroA13 VAL 23 HA 0.08 -0.00 0.78 -0.75 4.13 4.24 1sroA13 VAL 23 HB 0.06 -0.17 -0.49 -0.04 2.12 1.48 1sroA13 VAL 23 HG13 0.05 0.09 -0.20 -0.04 0.97 0.87 1sroA13 VAL 23 HG23 0.08 -0.01 -0.30 -0.04 0.95 0.67 1sroA13 ALA 24 H 0.05 0.71 0.29 -0.55 8.40 8.91 1sroA13 ALA 24 HA 0.03 -0.01 1.16 -0.75 4.34 4.76 1sroA13 ALA 24 HB3 0.04 0.01 0.00 -0.04 1.41 1.42 1sroA13 ILE 25 H 0.05 0.46 0.35 -0.55 8.25 8.56 1sroA13 ILE 25 HA 0.06 0.25 1.03 -0.75 4.18 4.76 1sroA13 ILE 25 HB 0.15 0.09 -0.11 -0.04 1.89 1.98 1sroA13 ILE 25 HG12 0.06 -0.30 -0.40 -0.04 1.49 0.80 1sroA13 ILE 25 HG13 0.09 -0.00 -0.64 -0.04 1.21 0.61 1sroA13 ILE 25 HG23 0.20 0.01 -0.40 -0.04 0.93 0.70 1sroA13 ILE 25 HD13 0.16 -0.00 -0.28 -0.04 0.88 0.72 1sroA13 GLY 26 H 0.04 0.06 0.10 -0.55 8.43 8.08 1sroA13 GLY 26 HA2 0.02 -0.08 0.43 -0.51 4.01 3.87 1sroA13 GLY 26 HA3 0.02 0.14 0.34 -0.51 4.01 4.00 1sroA13 GLY 27 H 0.02 0.10 0.14 -0.55 8.43 8.14 1sroA13 GLY 27 HA2 0.01 0.00 0.35 -0.51 4.01 3.87 1sroA13 GLY 27 HA3 0.01 0.18 0.47 -0.51 4.01 4.17 1sroA13 GLY 28 H 0.05 -0.08 -0.78 -0.55 8.43 7.07 1sroA13 GLY 28 HA2 0.07 0.15 0.41 -0.51 4.01 4.13 1sroA13 GLY 28 HA3 0.16 0.08 0.13 -0.51 4.01 3.86 1sroA13 LYS 29 H 0.03 -0.00 -0.00 -0.55 8.42 7.89 1sroA13 LYS 29 HA 0.01 0.03 0.33 -0.75 4.32 3.94 1sroA13 LYS 29 HB2 0.01 0.09 -0.57 -0.04 1.87 1.36 1sroA13 LYS 29 HB3 -0.01 0.05 0.32 -0.04 1.79 2.11 1sroA13 LYS 29 HG2 -0.02 0.05 0.06 -0.04 1.46 1.51 1sroA13 LYS 29 HG3 -0.01 -0.02 0.13 -0.04 1.46 1.51 1sroA13 LYS 29 HD2 0.01 -0.02 -0.15 -0.04 1.69 1.49 1sroA13 LYS 29 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 1sroA13 LYS 29 HE2 0.00 -0.00 0.04 -0.04 2.99 2.99 1sroA13 LYS 29 HE3 0.01 -0.08 0.00 -0.04 2.99 2.88 1sroA13 GLU 30 H -0.01 0.20 0.24 -0.55 8.60 8.48 1sroA13 GLU 30 HA 0.02 -0.28 1.20 -0.75 4.29 4.48 1sroA13 GLU 30 HB2 -0.04 0.02 0.14 -0.04 2.09 2.17 1sroA13 GLU 30 HB3 0.01 0.34 0.35 -0.04 1.99 2.64 1sroA13 GLU 30 HG2 0.01 -0.09 -0.37 -0.04 2.34 1.85 1sroA13 GLU 30 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.28 1sroA13 GLY 31 H 0.02 -0.00 -0.34 -0.55 8.43 7.56 1sroA13 GLY 31 HA2 -0.03 0.20 0.64 -0.51 4.01 4.31 1sroA13 GLY 31 HA3 0.01 -0.01 0.10 -0.51 4.01 3.60 1sroA13 LEU 32 H -0.00 0.17 0.08 -0.55 8.37 8.08 1sroA13 LEU 32 HA 0.05 -0.10 0.82 -0.75 4.35 4.37 1sroA13 LEU 32 HB2 -0.17 0.09 -0.20 -0.04 1.64 1.32 1sroA13 LEU 32 HB3 -0.03 -0.01 0.16 -0.04 1.64 1.72 1sroA13 LEU 32 HG 0.21 0.24 0.13 -0.04 1.64 2.19 1sroA13 LEU 32 HD13 -1.10 -0.02 -0.03 -0.04 0.93 -0.26 1sroA13 LEU 32 HD23 0.13 -0.05 -0.06 -0.04 0.89 0.86 1sroA13 VAL 33 H 0.17 0.16 -0.25 -0.55 8.24 7.77 1sroA13 VAL 33 HA 0.08 0.22 0.77 -0.75 4.13 4.45 1sroA13 VAL 33 HB 0.09 -0.12 -0.01 -0.04 2.12 2.05 1sroA13 VAL 33 HG13 0.05 0.06 0.00 -0.04 0.97 1.03 1sroA13 VAL 33 HG23 0.07 -0.03 -0.20 -0.04 0.95 0.74 1sroA13 HIS 34 H 0.21 0.31 -0.34 -0.55 8.41 8.05 1sroA13 HIS 34 HA 0.18 -0.16 0.42 -0.75 4.63 4.31 1sroA13 HIS 34 HB2 0.10 0.08 0.08 -0.04 3.26 3.48 1sroA13 HIS 34 HB3 0.07 0.00 -0.10 -0.04 3.20 3.13 1sroA13 HIS 34 HD2 0.42 -0.08 0.00 -0.04 6.97 7.27 1sroA13 HIS 34 HE1 0.08 0.01 0.04 -0.04 7.75 7.84 1sroA13 ILE 35 H -0.54 0.26 0.39 -0.55 8.25 7.82 1sroA13 ILE 35 HA -0.12 0.09 0.34 -0.75 4.18 3.73 1sroA13 ILE 35 HB -0.17 -0.01 -0.41 -0.04 1.89 1.25 1sroA13 ILE 35 HG12 -0.10 -0.03 -0.20 -0.04 1.49 1.12 1sroA13 ILE 35 HG13 -0.11 -0.01 -0.19 -0.04 1.21 0.85 1sroA13 ILE 35 HG23 -0.47 -0.03 0.10 -0.04 0.93 0.48 1sroA13 ILE 35 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.71 1sroA13 SER 36 H -0.19 0.07 -0.25 -0.55 8.46 7.55 1sroA13 SER 36 HA -0.05 0.09 0.46 -0.75 4.49 4.24 1sroA13 SER 36 HB2 0.06 -0.04 0.08 -0.04 3.95 4.00 1sroA13 SER 36 HB3 0.05 0.04 0.18 -0.04 3.93 4.15 1sroA13 GLN 37 H -0.03 0.53 -0.99 -0.55 8.47 7.43 1sroA13 GLN 37 HA 0.01 0.08 0.65 -0.75 4.36 4.34 1sroA13 GLN 37 HB2 0.07 -0.01 0.13 -0.04 2.15 2.30 1sroA13 GLN 37 HB3 0.04 -0.00 0.24 -0.04 2.02 2.26 1sroA13 GLN 37 HG2 0.12 -0.28 -0.90 -0.04 2.40 1.29 1sroA13 GLN 37 HG3 0.11 -0.04 -0.06 -0.04 2.39 2.37 1sroA13 GLN 37 HE21 0.10 -0.18 -0.10 -0.04 6.97 6.75 1sroA13 GLN 37 HE22 0.04 -0.05 0.02 -0.04 7.69 7.66 1sroA13 ILE 38 H -0.07 0.03 -0.07 -0.55 8.25 7.59 1sroA13 ILE 38 HA -0.03 0.25 0.93 -0.75 4.18 4.59 1sroA13 ILE 38 HB -0.33 -0.10 0.20 -0.04 1.89 1.62 1sroA13 ILE 38 HG12 -0.28 -0.03 0.02 -0.04 1.49 1.16 1sroA13 ILE 38 HG13 -0.06 0.05 -0.05 -0.04 1.21 1.10 1sroA13 ILE 38 HG23 -0.37 0.00 -0.03 -0.04 0.93 0.50 1sroA13 ILE 38 HD13 -0.08 0.03 -0.28 -0.04 0.88 0.50 1sroA13 ALA 39 H -0.21 0.05 0.08 -0.55 8.40 7.78 1sroA13 ALA 39 HA 0.02 0.65 0.89 -0.75 4.34 5.14 1sroA13 ALA 39 HB3 0.11 -0.02 0.11 -0.04 1.41 1.56 1sroA13 ASP 40 H -0.04 0.06 -0.24 -0.55 8.40 7.63 1sroA13 ASP 40 HA -0.02 -0.02 0.28 -0.75 4.63 4.11 1sroA13 ASP 40 HB2 -0.00 -0.02 0.13 -0.04 2.71 2.77 1sroA13 ASP 40 HB3 -0.00 -0.19 -0.13 -0.04 2.70 2.33 1sroA13 LYS 41 H -0.08 -0.19 -0.74 -0.55 8.42 6.86 1sroA13 LYS 41 HA -0.01 0.23 0.85 -0.75 4.32 4.63 1sroA13 LYS 41 HB2 0.03 0.29 -0.06 -0.04 1.87 2.09 1sroA13 LYS 41 HB3 0.01 -0.09 -0.12 -0.04 1.79 1.55 1sroA13 LYS 41 HG2 0.06 -0.06 0.05 -0.04 1.46 1.46 1sroA13 LYS 41 HG3 0.02 0.04 0.15 -0.04 1.46 1.63 1sroA13 LYS 41 HD2 0.08 0.06 0.00 -0.04 1.69 1.79 1sroA13 LYS 41 HD3 0.07 -0.02 0.01 -0.04 1.68 1.70 1sroA13 LYS 41 HE2 0.03 -0.04 0.04 -0.04 2.99 2.98 1sroA13 LYS 41 HE3 0.03 0.08 0.01 -0.04 2.99 3.08 1sroA13 ARG 42 H 0.01 0.20 0.07 -0.55 8.46 8.18 1sroA13 ARG 42 HA -0.04 0.13 0.50 -0.75 4.34 4.17 1sroA13 ARG 42 HB2 0.02 0.02 0.26 -0.04 1.90 2.16 1sroA13 ARG 42 HB3 -0.00 0.00 0.13 -0.04 1.80 1.89 1sroA13 ARG 42 HG2 -0.00 0.04 0.03 -0.04 1.67 1.70 1sroA13 ARG 42 HG3 -0.00 -0.05 0.04 -0.04 1.67 1.62 1sroA13 ARG 42 HD2 0.01 0.04 0.04 -0.04 3.22 3.27 1sroA13 ARG 42 HD3 0.02 0.00 0.09 -0.04 3.22 3.29 1sroA13 VAL 43 H -0.17 0.52 0.05 -0.55 8.24 8.08 1sroA13 VAL 43 HA -0.12 0.15 0.57 -0.75 4.13 3.97 1sroA13 VAL 43 HB -0.39 0.10 0.13 -0.04 2.12 1.92 1sroA13 VAL 43 HG13 -0.38 0.02 -0.03 -0.04 0.97 0.54 1sroA13 VAL 43 HG23 -1.74 -0.05 -0.08 -0.04 0.95 -0.96 1sroA13 GLU 44 H -0.01 0.40 -0.70 -0.55 8.60 7.74 1sroA13 GLU 44 HA -0.03 0.03 0.26 -0.75 4.29 3.79 1sroA13 GLU 44 HB2 0.02 0.02 0.03 -0.04 2.09 2.11 1sroA13 GLU 44 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1sroA13 GLU 44 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 1sroA13 GLU 44 HG3 -0.01 -0.07 -0.04 -0.04 2.34 2.18 1sroA13 LYS 45 H 0.06 0.01 -0.85 -0.55 8.42 7.08 1sroA13 LYS 45 HA 0.00 0.18 0.96 -0.75 4.32 4.72 1sroA13 LYS 45 HB2 0.10 -0.00 0.12 -0.04 1.87 2.04 1sroA13 LYS 45 HB3 0.03 -0.02 0.01 -0.04 1.79 1.77 1sroA13 LYS 45 HG2 0.01 0.06 -0.10 -0.04 1.46 1.40 1sroA13 LYS 45 HG3 0.03 -0.09 -0.23 -0.04 1.46 1.13 1sroA13 LYS 45 HD2 0.04 0.01 -0.02 -0.04 1.69 1.67 1sroA13 LYS 45 HD3 0.01 0.02 -0.04 -0.04 1.68 1.64 1sroA13 LYS 45 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 1sroA13 LYS 45 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.91 1sroA13 VAL 46 H -0.03 0.32 0.17 -0.55 8.24 8.15 1sroA13 VAL 46 HA 0.02 0.10 0.54 -0.75 4.13 4.03 1sroA13 VAL 46 HB -0.06 0.07 -0.07 -0.04 2.12 2.02 1sroA13 VAL 46 HG13 -0.06 -0.06 -0.16 -0.04 0.97 0.66 1sroA13 VAL 46 HG23 -0.11 -0.04 0.19 -0.04 0.95 0.94 1sroA13 THR 47 H -0.01 0.07 -0.18 -0.55 8.28 7.62 1sroA13 THR 47 HA -0.00 0.20 0.51 -0.75 4.39 4.34 1sroA13 THR 47 HB -0.02 0.04 0.13 -0.04 4.32 4.43 1sroA13 THR 47 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09 1sroA13 ASP 48 H 0.11 0.16 -0.86 -0.55 8.40 7.27 1sroA13 ASP 48 HA -0.02 0.18 0.75 -0.75 4.63 4.79 1sroA13 ASP 48 HB2 0.19 0.14 0.10 -0.04 2.71 3.10 1sroA13 ASP 48 HB3 -0.09 -0.01 0.01 -0.04 2.70 2.57 1sroA13 TYR 49 H 0.33 0.09 0.01 -0.55 8.29 8.18 1sroA13 TYR 49 HA -0.00 0.14 0.66 -0.75 4.56 4.60 1sroA13 TYR 49 HB2 -0.01 0.02 0.14 -0.04 3.06 3.17 1sroA13 TYR 49 HB3 0.00 0.01 0.01 -0.04 2.98 2.96 1sroA13 TYR 49 HD2 -0.01 0.10 0.04 -0.04 7.15 7.23 1sroA13 TYR 49 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 1sroA13 LEU 50 H 0.12 0.34 0.07 -0.55 8.37 8.35 1sroA13 LEU 50 HA 0.06 0.12 0.78 -0.75 4.35 4.55 1sroA13 LEU 50 HB2 0.05 0.17 0.17 -0.04 1.64 1.98 1sroA13 LEU 50 HB3 0.03 -0.08 -0.09 -0.04 1.64 1.46 1sroA13 LEU 50 HG 0.06 -0.03 -0.03 -0.04 1.64 1.60 1sroA13 LEU 50 HD13 0.05 0.00 -0.06 -0.04 0.93 0.89 1sroA13 LEU 50 HD23 0.08 -0.01 -0.18 -0.04 0.89 0.73 1sroA13 GLN 51 H 0.02 0.19 0.10 -0.55 8.47 8.23 1sroA13 GLN 51 HA 0.00 0.14 0.73 -0.75 4.36 4.48 1sroA13 GLN 51 HB2 0.00 -0.03 -0.08 -0.04 2.15 2.00 1sroA13 GLN 51 HB3 -0.00 0.05 -0.06 -0.04 2.02 1.96 1sroA13 GLN 51 HG2 -0.00 0.33 -0.23 -0.04 2.40 2.46 1sroA13 GLN 51 HG3 -0.02 0.04 -0.31 -0.04 2.39 2.06 1sroA13 GLN 51 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.85 1sroA13 GLN 51 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.58 1sroA13 MET 52 H -0.00 0.15 0.08 -0.55 8.47 8.15 1sroA13 MET 52 HA 0.01 0.10 0.41 -0.75 4.52 4.29 1sroA13 MET 52 HB2 -0.00 -0.01 0.15 -0.04 2.15 2.24 1sroA13 MET 52 HB3 0.00 0.05 -0.03 -0.04 2.03 2.02 1sroA13 MET 52 HG2 0.00 -0.03 -0.14 -0.04 2.63 2.42 1sroA13 MET 52 HG3 -0.01 -0.01 -0.03 -0.04 2.56 2.47 1sroA13 MET 52 HE3 0.00 0.02 -0.12 -0.04 2.10 1.96 1sroA13 GLY 53 H 0.01 0.44 0.35 -0.55 8.43 8.70 1sroA13 GLY 53 HA2 0.01 -0.02 0.42 -0.51 4.01 3.91 1sroA13 GLY 53 HA3 0.01 0.12 0.66 -0.51 4.01 4.28 1sroA13 GLN 54 H 0.01 0.34 -0.47 -0.55 8.47 7.80 1sroA13 GLN 54 HA 0.01 0.08 0.44 -0.75 4.36 4.14 1sroA13 GLN 54 HB2 0.02 0.16 0.18 -0.04 2.15 2.46 1sroA13 GLN 54 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 1sroA13 GLN 54 HG2 0.00 0.00 -0.01 -0.04 2.40 2.35 1sroA13 GLN 54 HG3 0.00 -0.02 -0.11 -0.04 2.39 2.23 1sroA13 GLN 54 HE21 -0.02 0.05 -0.04 -0.04 6.97 6.92 1sroA13 GLN 54 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.57 1sroA13 GLU 55 H 0.01 0.21 0.19 -0.55 8.60 8.47 1sroA13 GLU 55 HA 0.02 0.21 0.90 -0.75 4.29 4.67 1sroA13 GLU 55 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 1sroA13 GLU 55 HB3 0.01 -0.01 -0.08 -0.04 1.99 1.87 1sroA13 GLU 55 HG2 0.02 0.21 -0.41 -0.04 2.34 2.12 1sroA13 GLU 55 HG3 0.01 0.02 -0.18 -0.04 2.34 2.15 1sroA13 VAL 56 H 0.03 0.62 0.26 -0.55 8.24 8.60 1sroA13 VAL 56 HA 0.03 0.20 0.92 -0.75 4.13 4.52 1sroA13 VAL 56 HB 0.04 0.07 0.01 -0.04 2.12 2.20 1sroA13 VAL 56 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1sroA13 VAL 56 HG23 0.05 -0.02 -0.01 -0.04 0.95 0.93 1sroA13 PRO 57 HA 0.04 0.04 0.52 -0.51 4.44 4.53 1sroA13 PRO 57 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 1sroA13 PRO 57 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 1sroA13 PRO 57 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 1sroA13 PRO 57 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1sroA13 PRO 57 HD2 0.03 0.12 0.27 -0.04 3.68 4.06 1sroA13 PRO 57 HD3 0.02 0.19 0.19 -0.04 3.65 4.01 1sroA13 VAL 58 H 0.07 0.35 0.13 -0.55 8.24 8.24 1sroA13 VAL 58 HA 0.04 0.17 0.76 -0.75 4.13 4.35 1sroA13 VAL 58 HB 0.04 -0.01 -0.66 -0.04 2.12 1.45 1sroA13 VAL 58 HG13 0.05 0.09 -0.47 -0.04 0.97 0.60 1sroA13 VAL 58 HG23 0.07 -0.01 -0.16 -0.04 0.95 0.81 1sroA13 LYS 59 H 0.03 0.47 0.23 -0.55 8.42 8.60 1sroA13 LYS 59 HA 0.07 0.15 1.02 -0.75 4.32 4.81 1sroA13 LYS 59 HB2 0.02 0.05 0.09 -0.04 1.87 1.99 1sroA13 LYS 59 HB3 0.02 0.06 -0.12 -0.04 1.79 1.72 1sroA13 LYS 59 HG2 0.04 0.04 -0.11 -0.04 1.46 1.39 1sroA13 LYS 59 HG3 0.03 -0.02 -0.19 -0.04 1.46 1.24 1sroA13 LYS 59 HD2 0.02 0.02 -0.07 -0.04 1.69 1.61 1sroA13 LYS 59 HD3 0.03 0.02 -0.09 -0.04 1.68 1.60 1sroA13 LYS 59 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.87 1sroA13 LYS 59 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 1sroA13 VAL 60 H 0.04 0.59 0.23 -0.55 8.24 8.55 1sroA13 VAL 60 HA -0.13 0.01 0.48 -0.75 4.13 3.73 1sroA13 VAL 60 HB -0.06 -0.25 0.35 -0.04 2.12 2.12 1sroA13 VAL 60 HG13 -0.19 -0.00 -0.03 -0.04 0.97 0.70 1sroA13 VAL 60 HG23 -0.41 -0.00 -0.00 -0.04 0.95 0.49 1sroA13 LEU 61 H -0.05 0.39 0.55 -0.55 8.37 8.71 1sroA13 LEU 61 HA -0.02 0.02 0.47 -0.75 4.35 4.07 1sroA13 LEU 61 HB2 -0.02 -0.05 0.02 -0.04 1.64 1.55 1sroA13 LEU 61 HB3 -0.03 0.11 0.04 -0.04 1.64 1.72 1sroA13 LEU 61 HG -0.01 -0.02 0.14 -0.04 1.64 1.70 1sroA13 LEU 61 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1sroA13 LEU 61 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.78 1sroA13 GLU 62 H -0.07 -0.02 -0.21 -0.55 8.60 7.75 1sroA13 GLU 62 HA -0.06 -0.06 0.24 -0.75 4.29 3.65 1sroA13 GLU 62 HB2 -0.03 0.19 0.42 -0.04 2.09 2.63 1sroA13 GLU 62 HB3 -0.03 -0.11 0.23 -0.04 1.99 2.03 1sroA13 GLU 62 HG2 -0.03 -0.09 -0.03 -0.04 2.34 2.15 1sroA13 GLU 62 HG3 -0.03 -0.11 -0.76 -0.04 2.34 1.39 1sroA13 VAL 63 H -0.04 0.16 0.12 -0.55 8.24 7.93 1sroA13 VAL 63 HA -0.06 0.19 0.85 -0.75 4.13 4.36 1sroA13 VAL 63 HB -0.04 0.21 -0.12 -0.04 2.12 2.13 1sroA13 VAL 63 HG13 -0.05 -0.03 -0.35 -0.04 0.97 0.50 1sroA13 VAL 63 HG23 -0.06 -0.00 -0.17 -0.04 0.95 0.68 1sroA13 ASP 64 H -0.05 -0.05 0.07 -0.55 8.40 7.82 1sroA13 ASP 64 HA -0.03 0.25 0.58 -0.75 4.63 4.68 1sroA13 ASP 64 HB2 -0.03 -0.11 0.21 -0.04 2.71 2.74 1sroA13 ASP 64 HB3 -0.04 0.14 0.10 -0.04 2.70 2.86 1sroA13 ARG 65 H -0.03 0.14 0.12 -0.55 8.46 8.15 1sroA13 ARG 65 HA -0.02 0.16 0.40 -0.75 4.34 4.12 1sroA13 ARG 65 HB2 -0.02 -0.00 0.13 -0.04 1.90 1.97 1sroA13 ARG 65 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.73 1sroA13 ARG 65 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 1sroA13 ARG 65 HG3 -0.02 0.06 0.18 -0.04 1.67 1.85 1sroA13 ARG 65 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 1sroA13 ARG 65 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.18 1sroA13 GLN 66 H -0.03 -0.17 -0.61 -0.55 8.47 7.12 1sroA13 GLN 66 HA -0.02 0.26 0.79 -0.75 4.36 4.64 1sroA13 GLN 66 HB2 -0.03 -0.11 0.10 -0.04 2.15 2.07 1sroA13 GLN 66 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 1sroA13 GLN 66 HG2 -0.02 0.08 -0.03 -0.04 2.40 2.39 1sroA13 GLN 66 HG3 -0.02 -0.02 -0.19 -0.04 2.39 2.11 1sroA13 GLN 66 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.90 1sroA13 GLN 66 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 1sroA13 GLY 67 H -0.04 0.04 -0.00 -0.55 8.43 7.88 1sroA13 GLY 67 HA2 -0.04 0.15 0.35 -0.51 4.01 3.96 1sroA13 GLY 67 HA3 -0.03 0.09 0.34 -0.51 4.01 3.89 1sroA13 ARG 68 H -0.05 0.01 0.04 -0.55 8.46 7.90 1sroA13 ARG 68 HA -0.09 0.24 0.90 -0.75 4.34 4.64 1sroA13 ARG 68 HB2 -0.07 -0.08 0.19 -0.04 1.90 1.89 1sroA13 ARG 68 HB3 -0.11 0.11 0.02 -0.04 1.80 1.78 1sroA13 ARG 68 HG2 -0.07 -0.05 -0.29 -0.04 1.67 1.22 1sroA13 ARG 68 HG3 -0.07 -0.03 -0.00 -0.04 1.67 1.53 1sroA13 ARG 68 HD2 -0.11 0.01 -0.02 -0.04 3.22 3.06 1sroA13 ARG 68 HD3 -0.12 0.07 -0.02 -0.04 3.22 3.11 1sroA13 ILE 69 H -0.08 0.24 0.00 -0.55 8.25 7.86 1sroA13 ILE 69 HA -0.08 -0.03 0.24 -0.75 4.18 3.55 1sroA13 ILE 69 HB -0.08 0.07 0.19 -0.04 1.89 2.02 1sroA13 ILE 69 HG12 -0.07 -0.03 0.02 -0.04 1.49 1.37 1sroA13 ILE 69 HG13 -0.07 -0.02 0.16 -0.04 1.21 1.24 1sroA13 ILE 69 HG23 -0.12 -0.01 -0.14 -0.04 0.93 0.62 1sroA13 ILE 69 HD13 -0.05 0.08 0.06 -0.04 0.88 0.92 1sroA13 ARG 70 H -0.07 0.34 0.28 -0.55 8.46 8.46 1sroA13 ARG 70 HA -0.05 0.06 0.79 -0.75 4.34 4.38 1sroA13 ARG 70 HB2 -0.05 0.13 0.23 -0.04 1.90 2.17 1sroA13 ARG 70 HB3 -0.04 -0.10 0.11 -0.04 1.80 1.73 1sroA13 ARG 70 HG2 -0.05 -0.04 0.02 -0.04 1.67 1.56 1sroA13 ARG 70 HG3 -0.03 -0.05 -0.04 -0.04 1.67 1.52 1sroA13 ARG 70 HD2 -0.01 0.01 -0.09 -0.04 3.22 3.09 1sroA13 ARG 70 HD3 -0.01 0.04 0.08 -0.04 3.22 3.29 1sroA13 LEU 71 H -0.03 0.23 0.22 -0.55 8.37 8.24 1sroA13 LEU 71 HA -0.04 0.06 0.79 -0.75 4.35 4.40 1sroA13 LEU 71 HB2 -0.00 -0.16 0.11 -0.04 1.64 1.55 1sroA13 LEU 71 HB3 0.01 0.03 -0.10 -0.04 1.64 1.55 1sroA13 LEU 71 HG -0.08 0.01 -0.23 -0.04 1.64 1.31 1sroA13 LEU 71 HD13 0.03 0.01 -0.20 -0.04 0.93 0.73 1sroA13 LEU 71 HD23 -0.11 0.01 -0.21 -0.04 0.89 0.54 1sroA13 SER 72 H 0.01 0.34 0.24 -0.55 8.46 8.49 1sroA13 SER 72 HA 0.02 0.21 1.01 -0.75 4.49 4.97 1sroA13 SER 72 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 1sroA13 SER 72 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 1sroA13 ILE 73 H 0.03 0.23 0.04 -0.55 8.25 8.01 1sroA13 ILE 73 HA 0.04 -0.03 0.34 -0.75 4.18 3.77 1sroA13 ILE 73 HB 0.03 0.17 0.15 -0.04 1.89 2.20 1sroA13 ILE 73 HG12 0.05 -0.00 -0.02 -0.04 1.49 1.47 1sroA13 ILE 73 HG13 0.05 -0.09 -0.01 -0.04 1.21 1.12 1sroA13 ILE 73 HG23 0.04 -0.03 -0.19 -0.04 0.93 0.71 1sroA13 ILE 73 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.88 1sroA13 LYS 74 H 0.04 0.45 0.37 -0.55 8.42 8.72 1sroA13 LYS 74 HA 0.03 -0.06 0.36 -0.75 4.32 3.90 1sroA13 LYS 74 HB2 0.03 0.15 0.19 -0.04 1.87 2.20 1sroA13 LYS 74 HB3 0.03 -0.02 -0.05 -0.04 1.79 1.71 1sroA13 LYS 74 HG2 0.03 -0.03 -0.09 -0.04 1.46 1.33 1sroA13 LYS 74 HG3 0.03 -0.03 -0.06 -0.04 1.46 1.35 1sroA13 LYS 74 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1sroA13 LYS 74 HD3 0.02 -0.09 0.05 -0.04 1.68 1.62 1sroA13 LYS 74 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 1sroA13 LYS 74 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 1sroA13 GLU 75 H 0.02 0.05 0.14 -0.55 8.60 8.27 1sroA13 GLU 75 HA 0.02 -0.02 0.30 -0.75 4.29 3.83 1sroA13 GLU 75 HB2 0.03 -0.10 -0.30 -0.04 2.09 1.68 1sroA13 GLU 75 HB3 0.04 0.11 0.19 -0.04 1.99 2.28 1sroA13 GLU 75 HG2 0.03 -0.01 0.05 -0.04 2.34 2.37 1sroA13 GLU 75 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 1sroA13 ALA 76 H 0.02 0.02 -0.27 -0.55 8.40 7.62 1sroA13 ALA 76 HA 0.00 -0.01 0.49 -0.75 4.34 4.06 1sroA13 ALA 76 HB3 0.01 0.05 -0.14 -0.04 1.41 1.29