============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 3 0.840 -1.425 10.501 4.336 -99.200 -91.000 TYR 24 0.840 3.327 0.546 10.305 -99.200 -91.000 PHE 38 1.000 -2.434 -14.886 12.364 -99.200 -91.000 PHE 64 1.000 17.435 3.891 -9.325 -99.200 -91.000 PHE 74 1.000 2.289 0.564 -2.451 -99.200 -91.000 TYR 81 0.840 4.068 6.300 7.748 -99.200 -91.000 TYR 97 0.840 7.270 -8.269 -4.365 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1roeA10 ALA 1 HA -0.03 -0.10 0.20 -0.75 4.34 3.66 1roeA10 ALA 1 HB3 -0.00 -0.02 -0.04 -0.04 1.41 1.31 1roeA10 THR 2 H -0.07 0.16 0.11 -0.55 8.28 7.92 1roeA10 THR 2 HA -0.52 0.29 0.79 -0.75 4.39 4.19 1roeA10 THR 2 HB -0.08 -0.07 -0.03 -0.04 4.32 4.10 1roeA10 THR 2 HG23 -0.13 -0.13 -0.02 -0.04 1.22 0.90 1roeA10 TYR 3 H -0.57 0.30 0.30 -0.55 8.29 7.77 1roeA10 TYR 3 HA -0.01 0.16 0.72 -0.75 4.56 4.68 1roeA10 TYR 3 HB2 -0.02 -0.14 -0.13 -0.04 3.06 2.73 1roeA10 TYR 3 HB3 -0.02 0.06 -0.35 -0.04 2.98 2.63 1roeA10 TYR 3 HD2 -0.05 0.05 -0.32 -0.04 7.15 6.79 1roeA10 TYR 3 HE2 -0.10 0.21 -0.41 -0.04 6.85 6.52 1roeA10 LYS 4 H 0.15 0.20 0.31 -0.55 8.42 8.53 1roeA10 LYS 4 HA 0.06 0.53 1.00 -0.75 4.32 5.16 1roeA10 LYS 4 HB2 0.04 0.06 -0.09 -0.04 1.87 1.83 1roeA10 LYS 4 HB3 0.05 -0.04 0.08 -0.04 1.79 1.83 1roeA10 LYS 4 HG2 0.03 0.03 0.24 -0.04 1.46 1.73 1roeA10 LYS 4 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 1roeA10 LYS 4 HD2 0.03 -0.00 -0.54 -0.04 1.69 1.14 1roeA10 LYS 4 HD3 0.02 0.04 -0.07 -0.04 1.68 1.63 1roeA10 LYS 4 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1roeA10 LYS 4 HE3 0.02 -0.03 -0.09 -0.04 2.99 2.85 1roeA10 VAL 5 H 0.04 0.31 0.39 -0.55 8.24 8.44 1roeA10 VAL 5 HA 0.03 0.50 1.00 -0.75 4.13 4.90 1roeA10 VAL 5 HB 0.04 -0.12 0.06 -0.04 2.12 2.06 1roeA10 VAL 5 HG13 0.07 0.02 -0.40 -0.04 0.97 0.62 1roeA10 VAL 5 HG23 0.04 -0.06 -0.40 -0.04 0.95 0.49 1roeA10 THR 6 H 0.02 0.42 0.20 -0.55 8.28 8.37 1roeA10 THR 6 HA 0.02 0.44 1.16 -0.75 4.39 5.25 1roeA10 THR 6 HB 0.01 -0.06 0.24 -0.04 4.32 4.47 1roeA10 THR 6 HG23 0.01 0.03 -0.03 -0.04 1.22 1.19 1roeA10 LEU 7 H 0.02 0.53 0.09 -0.55 8.37 8.45 1roeA10 LEU 7 HA 0.02 0.30 0.82 -0.75 4.35 4.73 1roeA10 LEU 7 HB2 0.01 -0.09 -0.40 -0.04 1.64 1.13 1roeA10 LEU 7 HB3 0.02 -0.35 -0.09 -0.04 1.64 1.19 1roeA10 LEU 7 HG 0.03 -0.18 -0.74 -0.04 1.64 0.71 1roeA10 LEU 7 HD13 0.02 0.02 -0.38 -0.04 0.93 0.55 1roeA10 LEU 7 HD23 0.04 -0.01 -0.40 -0.04 0.89 0.48 1roeA10 VAL 8 H 0.01 0.17 0.06 -0.55 8.24 7.93 1roeA10 VAL 8 HA 0.01 0.06 0.37 -0.75 4.13 3.80 1roeA10 VAL 8 HB 0.00 -0.24 0.16 -0.04 2.12 2.00 1roeA10 VAL 8 HG13 0.01 -0.03 -0.23 -0.04 0.97 0.68 1roeA10 VAL 8 HG23 0.00 0.07 -0.13 -0.04 0.95 0.85 1roeA10 ARG 9 H -0.00 0.11 0.09 -0.55 8.46 8.10 1roeA10 ARG 9 HA -0.01 -0.10 1.09 -0.75 4.34 4.56 1roeA10 ARG 9 HB2 -0.00 -0.02 0.14 -0.04 1.90 1.97 1roeA10 ARG 9 HB3 -0.01 0.14 -0.06 -0.04 1.80 1.83 1roeA10 ARG 9 HG2 -0.00 0.23 -0.77 -0.04 1.67 1.09 1roeA10 ARG 9 HG3 0.00 -0.08 -0.28 -0.04 1.67 1.27 1roeA10 ARG 9 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.10 1roeA10 ARG 9 HD3 -0.00 0.08 -0.05 -0.04 3.22 3.20 1roeA10 PRO 10 HA -0.01 0.23 0.76 -0.51 4.44 4.92 1roeA10 PRO 10 HB2 -0.00 0.10 0.01 -0.04 2.28 2.35 1roeA10 PRO 10 HB3 -0.01 0.12 0.10 -0.04 2.02 2.19 1roeA10 PRO 10 HG2 -0.00 -0.01 0.20 -0.04 2.03 2.17 1roeA10 PRO 10 HG3 -0.00 0.17 0.13 -0.04 2.03 2.29 1roeA10 PRO 10 HD2 -0.00 -0.29 0.40 -0.04 3.68 3.76 1roeA10 PRO 10 HD3 -0.00 0.26 0.28 -0.04 3.65 4.15 1roeA10 ASP 11 H -0.00 -0.14 0.26 -0.55 8.40 7.97 1roeA10 ASP 11 HA 0.00 0.13 0.36 -0.75 4.63 4.37 1roeA10 ASP 11 HB2 -0.00 -0.08 -0.49 -0.04 2.71 2.10 1roeA10 ASP 11 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 1roeA10 GLY 12 H 0.00 -0.30 0.29 -0.55 8.43 7.88 1roeA10 GLY 12 HA2 0.00 0.19 0.61 -0.51 4.01 4.30 1roeA10 GLY 12 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 1roeA10 SER 13 H 0.00 -0.22 0.29 -0.55 8.46 7.98 1roeA10 SER 13 HA 0.00 0.19 0.55 -0.75 4.49 4.47 1roeA10 SER 13 HB2 0.00 -0.15 0.23 -0.04 3.95 3.99 1roeA10 SER 13 HB3 0.00 0.08 0.03 -0.04 3.93 4.00 1roeA10 GLU 14 H 0.00 0.19 0.24 -0.55 8.60 8.49 1roeA10 GLU 14 HA 0.01 0.24 1.05 -0.75 4.29 4.83 1roeA10 GLU 14 HB2 0.01 -0.08 0.04 -0.04 2.09 2.02 1roeA10 GLU 14 HB3 0.01 0.11 0.16 -0.04 1.99 2.23 1roeA10 GLU 14 HG2 0.00 0.14 -0.47 -0.04 2.34 1.97 1roeA10 GLU 14 HG3 0.00 -0.06 -0.48 -0.04 2.34 1.76 1roeA10 THR 15 H 0.01 0.41 0.07 -0.55 8.28 8.22 1roeA10 THR 15 HA 0.01 0.17 0.66 -0.75 4.39 4.48 1roeA10 THR 15 HB 0.02 -0.11 0.19 -0.04 4.32 4.37 1roeA10 THR 15 HG23 0.01 0.09 0.04 -0.04 1.22 1.32 1roeA10 THR 16 H 0.02 0.33 0.22 -0.55 8.28 8.29 1roeA10 THR 16 HA 0.03 0.11 0.48 -0.75 4.39 4.25 1roeA10 THR 16 HB 0.02 0.03 -0.10 -0.04 4.32 4.23 1roeA10 THR 16 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 1roeA10 ILE 17 H 0.04 0.07 0.23 -0.55 8.25 8.05 1roeA10 ILE 17 HA 0.03 0.28 0.89 -0.75 4.18 4.63 1roeA10 ILE 17 HB 0.05 -0.04 0.02 -0.04 1.89 1.88 1roeA10 ILE 17 HG12 0.05 -0.10 -0.30 -0.04 1.49 1.10 1roeA10 ILE 17 HG13 0.06 0.00 -0.26 -0.04 1.21 0.98 1roeA10 ILE 17 HG23 0.04 0.05 -0.12 -0.04 0.93 0.86 1roeA10 ILE 17 HD13 0.06 -0.00 -0.20 -0.04 0.88 0.70 1roeA10 ASP 18 H 0.04 0.20 0.14 -0.55 8.40 8.23 1roeA10 ASP 18 HA 0.05 0.42 0.69 -0.75 4.63 5.03 1roeA10 ASP 18 HB2 -0.00 0.13 0.11 -0.04 2.71 2.90 1roeA10 ASP 18 HB3 0.02 -0.02 -0.21 -0.04 2.70 2.44 1roeA10 VAL 19 H -0.05 0.32 0.23 -0.55 8.24 8.18 1roeA10 VAL 19 HA -0.02 0.22 0.93 -0.75 4.13 4.51 1roeA10 VAL 19 HB 0.15 -0.02 -0.01 -0.04 2.12 2.20 1roeA10 VAL 19 HG13 0.04 0.04 0.02 -0.04 0.97 1.03 1roeA10 VAL 19 HG23 0.11 -0.03 -0.35 -0.04 0.95 0.63 1roeA10 PRO 20 HA -0.13 0.21 0.43 -0.51 4.44 4.44 1roeA10 PRO 20 HB2 -0.04 0.10 0.08 -0.04 2.28 2.38 1roeA10 PRO 20 HB3 -0.04 0.06 0.12 -0.04 2.02 2.12 1roeA10 PRO 20 HG2 0.00 -0.06 -0.13 -0.04 2.03 1.81 1roeA10 PRO 20 HG3 -0.00 0.08 0.06 -0.04 2.03 2.13 1roeA10 PRO 20 HD2 0.00 0.04 0.29 -0.04 3.68 3.96 1roeA10 PRO 20 HD3 -0.02 0.19 0.19 -0.04 3.65 3.97 1roeA10 GLU 21 H -0.39 -0.09 -0.93 -0.55 8.60 6.64 1roeA10 GLU 21 HA -0.23 -0.04 0.20 -0.75 4.29 3.46 1roeA10 GLU 21 HB2 -0.24 -0.15 -0.20 -0.04 2.09 1.46 1roeA10 GLU 21 HB3 -0.23 0.56 -0.63 -0.04 1.99 1.64 1roeA10 GLU 21 HG2 0.02 0.06 -0.20 -0.04 2.34 2.17 1roeA10 GLU 21 HG3 0.12 -0.12 0.09 -0.04 2.34 2.38 1roeA10 ASP 22 H 0.04 -0.08 -1.04 -0.55 8.40 6.78 1roeA10 ASP 22 HA 0.23 0.10 0.50 -0.75 4.63 4.71 1roeA10 ASP 22 HB2 0.01 0.12 -0.27 -0.04 2.71 2.53 1roeA10 ASP 22 HB3 -0.03 -0.04 0.19 -0.04 2.70 2.77 1roeA10 GLU 23 H 0.45 0.15 -0.13 -0.55 8.60 8.53 1roeA10 GLU 23 HA -0.15 0.23 0.74 -0.75 4.29 4.35 1roeA10 GLU 23 HB2 0.01 0.16 -0.02 -0.04 2.09 2.20 1roeA10 GLU 23 HB3 0.06 -0.10 0.13 -0.04 1.99 2.03 1roeA10 GLU 23 HG2 0.12 -0.05 0.18 -0.04 2.34 2.55 1roeA10 GLU 23 HG3 0.11 0.06 -0.21 -0.04 2.34 2.27 1roeA10 TYR 24 H 0.16 0.23 0.30 -0.55 8.29 8.43 1roeA10 TYR 24 HA 0.24 0.13 0.51 -0.75 4.56 4.68 1roeA10 TYR 24 HB2 0.09 -0.07 -0.24 -0.04 3.06 2.80 1roeA10 TYR 24 HB3 0.09 -0.04 0.08 -0.04 2.98 3.07 1roeA10 TYR 24 HD2 0.12 -0.06 -0.12 -0.04 7.15 7.05 1roeA10 TYR 24 HE2 0.05 -0.01 -0.08 -0.04 6.85 6.77 1roeA10 ILE 25 H 0.28 0.53 0.22 -0.55 8.25 8.74 1roeA10 ILE 25 HA 0.13 0.11 0.62 -0.75 4.18 4.28 1roeA10 ILE 25 HB 0.11 0.01 0.20 -0.04 1.89 2.17 1roeA10 ILE 25 HG12 0.20 0.18 0.15 -0.04 1.49 1.98 1roeA10 ILE 25 HG13 0.13 0.21 0.20 -0.04 1.21 1.70 1roeA10 ILE 25 HG23 0.15 -0.01 -0.04 -0.04 0.93 0.99 1roeA10 ILE 25 HD13 0.22 -0.04 0.05 -0.04 0.88 1.06 1roeA10 LEU 26 H 0.19 0.22 -0.95 -0.55 8.37 7.30 1roeA10 LEU 26 HA 0.07 0.15 0.64 -0.75 4.35 4.46 1roeA10 LEU 26 HB2 0.16 0.01 0.01 -0.04 1.64 1.78 1roeA10 LEU 26 HB3 0.08 0.09 0.00 -0.04 1.64 1.77 1roeA10 LEU 26 HG 0.05 0.00 -0.03 -0.04 1.64 1.62 1roeA10 LEU 26 HD13 0.03 0.01 -0.09 -0.04 0.93 0.83 1roeA10 LEU 26 HD23 0.04 0.04 -0.03 -0.04 0.89 0.90 1roeA10 ASP 27 H 0.10 0.23 -0.10 -0.55 8.40 8.08 1roeA10 ASP 27 HA 0.05 0.17 0.50 -0.75 4.63 4.59 1roeA10 ASP 27 HB2 0.05 -0.02 0.22 -0.04 2.71 2.93 1roeA10 ASP 27 HB3 0.05 0.08 0.18 -0.04 2.70 2.97 1roeA10 VAL 28 H 0.08 -0.02 -0.75 -0.55 8.24 7.00 1roeA10 VAL 28 HA 0.05 0.06 0.60 -0.75 4.13 4.08 1roeA10 VAL 28 HB 0.06 0.01 -0.03 -0.04 2.12 2.12 1roeA10 VAL 28 HG13 0.09 -0.06 -0.02 -0.04 0.97 0.95 1roeA10 VAL 28 HG23 0.07 0.03 -0.12 -0.04 0.95 0.89 1roeA10 ALA 29 H 0.06 -0.00 -0.22 -0.55 8.40 7.69 1roeA10 ALA 29 HA 0.03 -0.14 0.25 -0.75 4.34 3.73 1roeA10 ALA 29 HB3 0.04 0.10 0.02 -0.04 1.41 1.53 1roeA10 GLU 30 H 0.04 0.08 -1.30 -0.55 8.60 6.88 1roeA10 GLU 30 HA 0.03 0.25 0.84 -0.75 4.29 4.66 1roeA10 GLU 30 HB2 0.03 -0.05 0.15 -0.04 2.09 2.17 1roeA10 GLU 30 HB3 0.02 0.02 0.03 -0.04 1.99 2.03 1roeA10 GLU 30 HG2 0.04 -0.01 -0.17 -0.04 2.34 2.15 1roeA10 GLU 30 HG3 0.04 0.15 0.01 -0.04 2.34 2.50 1roeA10 GLU 31 H 0.03 0.38 0.20 -0.55 8.60 8.66 1roeA10 GLU 31 HA 0.02 0.05 0.37 -0.75 4.29 3.98 1roeA10 GLU 31 HB2 0.03 -0.02 -0.02 -0.04 2.09 2.04 1roeA10 GLU 31 HB3 0.02 0.02 0.18 -0.04 1.99 2.17 1roeA10 GLU 31 HG2 0.03 0.05 0.34 -0.04 2.34 2.72 1roeA10 GLU 31 HG3 0.04 -0.21 0.23 -0.04 2.34 2.35 1roeA10 GLN 32 H 0.03 0.07 -0.32 -0.55 8.47 7.70 1roeA10 GLN 32 HA 0.02 0.03 0.49 -0.75 4.36 4.14 1roeA10 GLN 32 HB2 0.04 -0.41 0.12 -0.04 2.15 1.86 1roeA10 GLN 32 HB3 0.03 -0.06 -0.33 -0.04 2.02 1.62 1roeA10 GLN 32 HG2 0.03 -0.09 -0.13 -0.04 2.40 2.17 1roeA10 GLN 32 HG3 0.01 0.09 -0.11 -0.04 2.39 2.34 1roeA10 GLN 32 HE21 0.02 -0.08 -0.27 -0.04 6.97 6.61 1roeA10 GLN 32 HE22 0.01 0.04 -0.19 -0.04 7.69 7.50 1roeA10 GLY 33 H 0.02 -0.10 -0.98 -0.55 8.43 6.83 1roeA10 GLY 33 HA2 0.02 0.05 0.49 -0.51 4.01 4.05 1roeA10 GLY 33 HA3 0.01 -0.01 0.56 -0.51 4.01 4.06 1roeA10 LEU 34 H 0.02 -0.15 0.01 -0.55 8.37 7.70 1roeA10 LEU 34 HA 0.01 0.19 0.71 -0.75 4.35 4.51 1roeA10 LEU 34 HB2 0.02 -0.06 -0.00 -0.04 1.64 1.56 1roeA10 LEU 34 HB3 0.00 0.04 0.09 -0.04 1.64 1.74 1roeA10 LEU 34 HG 0.03 -0.07 -0.40 -0.04 1.64 1.15 1roeA10 LEU 34 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1roeA10 LEU 34 HD23 0.01 0.00 -0.70 -0.04 0.89 0.15 1roeA10 ASP 35 H 0.01 0.09 0.12 -0.55 8.40 8.08 1roeA10 ASP 35 HA 0.02 -0.06 0.30 -0.75 4.63 4.14 1roeA10 ASP 35 HB2 0.02 -0.10 -0.20 -0.04 2.71 2.39 1roeA10 ASP 35 HB3 0.02 0.11 0.11 -0.04 2.70 2.90 1roeA10 LEU 36 H 0.04 -0.06 -0.80 -0.55 8.37 7.00 1roeA10 LEU 36 HA 0.07 0.09 0.67 -0.75 4.35 4.43 1roeA10 LEU 36 HB2 0.03 -0.06 0.01 -0.04 1.64 1.59 1roeA10 LEU 36 HB3 0.03 -0.09 0.02 -0.04 1.64 1.56 1roeA10 LEU 36 HG 0.03 -0.04 -0.36 -0.04 1.64 1.23 1roeA10 LEU 36 HD13 0.02 -0.09 0.09 -0.04 0.93 0.91 1roeA10 LEU 36 HD23 0.03 0.03 -0.08 -0.04 0.89 0.83 1roeA10 PRO 37 HA 0.07 0.12 0.47 -0.51 4.44 4.59 1roeA10 PRO 37 HB2 0.06 0.02 -0.17 -0.04 2.28 2.15 1roeA10 PRO 37 HB3 0.03 0.06 0.02 -0.04 2.02 2.09 1roeA10 PRO 37 HG2 0.03 -0.06 -0.06 -0.04 2.03 1.90 1roeA10 PRO 37 HG3 0.02 0.11 0.02 -0.04 2.03 2.13 1roeA10 PRO 37 HD2 0.05 -0.12 0.01 -0.04 3.68 3.58 1roeA10 PRO 37 HD3 0.03 0.24 0.12 -0.04 3.65 4.00 1roeA10 PHE 38 H 0.20 0.15 0.06 -0.55 8.34 8.20 1roeA10 PHE 38 HA -0.01 0.09 0.57 -0.75 4.62 4.52 1roeA10 PHE 38 HB2 -0.01 -0.03 0.18 -0.04 3.15 3.26 1roeA10 PHE 38 HB3 -0.01 0.06 0.02 -0.04 3.06 3.09 1roeA10 PHE 38 HD2 -0.00 -0.02 -0.31 -0.04 7.28 6.90 1roeA10 PHE 38 HE2 -0.00 0.04 -0.05 -0.04 7.38 7.33 1roeA10 PHE 38 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1roeA10 SER 39 H 0.02 0.17 -0.02 -0.55 8.46 8.08 1roeA10 SER 39 HA 0.04 0.25 0.75 -0.75 4.49 4.78 1roeA10 SER 39 HB2 -0.01 -0.12 0.15 -0.04 3.95 3.93 1roeA10 SER 39 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.92 1roeA10 CYS 40 H -0.02 -0.07 0.12 -0.55 8.50 7.98 1roeA10 CYS 40 HA -0.02 0.36 0.83 -0.75 4.58 5.00 1roeA10 CYS 40 HB2 -0.01 0.16 -0.06 -0.04 2.97 3.02 1roeA10 CYS 40 HB3 -0.02 -0.02 -0.04 -0.04 2.97 2.85 1roeA10 ARG 41 H -0.05 -0.10 0.11 -0.55 8.46 7.87 1roeA10 ARG 41 HA -0.07 -0.04 0.36 -0.75 4.34 3.83 1roeA10 ARG 41 HB2 -0.14 0.12 -0.51 -0.04 1.90 1.32 1roeA10 ARG 41 HB3 -0.12 0.07 0.23 -0.04 1.80 1.94 1roeA10 ARG 41 HG2 -0.14 -0.14 -0.01 -0.04 1.67 1.34 1roeA10 ARG 41 HG3 -0.27 0.09 -0.04 -0.04 1.67 1.41 1roeA10 ARG 41 HD2 -0.10 -0.01 0.07 -0.04 3.22 3.14 1roeA10 ARG 41 HD3 -0.10 -0.04 0.06 -0.04 3.22 3.09 1roeA10 ALA 42 H -0.03 -0.28 -0.08 -0.55 8.40 7.46 1roeA10 ALA 42 HA -0.03 0.17 0.39 -0.75 4.34 4.12 1roeA10 ALA 42 HB3 -0.02 0.05 -0.09 -0.04 1.41 1.30 1roeA10 GLY 43 H -0.01 -0.09 0.10 -0.55 8.43 7.87 1roeA10 GLY 43 HA2 0.02 -0.06 0.33 -0.51 4.01 3.79 1roeA10 GLY 43 HA3 0.01 0.17 0.39 -0.51 4.01 4.07 1roeA10 ALA 44 H 0.01 -0.20 -0.10 -0.55 8.40 7.56 1roeA10 ALA 44 HA 0.03 0.28 0.77 -0.75 4.34 4.66 1roeA10 ALA 44 HB3 0.00 0.02 -0.11 -0.04 1.41 1.28 1roeA10 CYS 45 H 0.01 -0.07 0.12 -0.55 8.50 8.01 1roeA10 CYS 45 HA -0.02 0.33 0.81 -0.75 4.58 4.95 1roeA10 CYS 45 HB2 -0.03 0.09 0.12 -0.04 2.97 3.10 1roeA10 CYS 45 HB3 -0.02 0.08 -0.19 -0.04 2.97 2.80 1roeA10 SER 46 H -0.12 0.25 0.10 -0.55 8.46 8.13 1roeA10 SER 46 HA -0.20 0.26 0.86 -0.75 4.49 4.65 1roeA10 SER 46 HB2 -1.22 0.07 0.11 -0.04 3.95 2.87 1roeA10 SER 46 HB3 -0.74 0.05 -0.08 -0.04 3.93 3.12 1roeA10 THR 47 H -0.08 0.02 -0.14 -0.55 8.28 7.53 1roeA10 THR 47 HA -0.08 0.23 0.60 -0.75 4.39 4.38 1roeA10 THR 47 HB -0.03 0.11 0.07 -0.04 4.32 4.43 1roeA10 THR 47 HG23 -0.05 0.01 0.01 -0.04 1.22 1.14 1roeA10 CYS 48 H -0.05 -0.02 -0.23 -0.55 8.50 7.65 1roeA10 CYS 48 HA -0.02 0.29 0.75 -0.75 4.58 4.83 1roeA10 CYS 48 HB2 -0.01 0.02 0.20 -0.04 2.97 3.14 1roeA10 CYS 48 HB3 -0.02 -0.04 0.09 -0.04 2.97 2.96 1roeA10 ALA 49 H -0.07 0.18 -0.75 -0.55 8.40 7.20 1roeA10 ALA 49 HA -0.05 0.04 0.66 -0.75 4.34 4.23 1roeA10 ALA 49 HB3 -0.05 0.03 0.09 -0.04 1.41 1.43 1roeA10 GLY 50 H -0.18 0.01 0.03 -0.55 8.43 7.74 1roeA10 GLY 50 HA2 -0.14 0.28 0.26 -0.51 4.01 3.90 1roeA10 GLY 50 HA3 -0.10 0.26 0.62 -0.51 4.01 4.28 1roeA10 LYS 51 H -0.16 0.51 0.33 -0.55 8.42 8.54 1roeA10 LYS 51 HA -0.06 0.03 0.23 -0.75 4.32 3.77 1roeA10 LYS 51 HB2 -0.82 -0.01 -0.14 -0.04 1.87 0.86 1roeA10 LYS 51 HB3 0.06 -0.51 0.22 -0.04 1.79 1.52 1roeA10 LYS 51 HG2 -0.05 0.09 -0.04 -0.04 1.46 1.42 1roeA10 LYS 51 HG3 0.01 -0.04 0.10 -0.04 1.46 1.48 1roeA10 LYS 51 HD2 0.07 0.03 -0.09 -0.04 1.69 1.66 1roeA10 LYS 51 HD3 0.18 -0.09 -0.04 -0.04 1.68 1.69 1roeA10 LYS 51 HE2 0.08 0.14 -0.14 -0.04 2.99 3.03 1roeA10 LYS 51 HE3 0.10 -0.01 -0.20 -0.04 2.99 2.84 1roeA10 LEU 52 H 0.41 0.02 0.02 -0.55 8.37 8.27 1roeA10 LEU 52 HA 0.10 0.21 0.72 -0.75 4.35 4.63 1roeA10 LEU 52 HB2 0.11 -0.11 -0.09 -0.04 1.64 1.52 1roeA10 LEU 52 HB3 0.18 0.02 -0.17 -0.04 1.64 1.62 1roeA10 LEU 52 HG 0.27 -0.03 -0.10 -0.04 1.64 1.74 1roeA10 LEU 52 HD13 0.16 -0.06 -0.62 -0.04 0.93 0.37 1roeA10 LEU 52 HD23 0.01 -0.10 -0.30 -0.04 0.89 0.45 1roeA10 LEU 53 H 0.10 0.15 0.14 -0.55 8.37 8.21 1roeA10 LEU 53 HA 0.10 0.53 0.75 -0.75 4.35 4.97 1roeA10 LEU 53 HB2 0.04 0.02 0.21 -0.04 1.64 1.86 1roeA10 LEU 53 HB3 0.04 0.16 0.34 -0.04 1.64 2.14 1roeA10 LEU 53 HG 0.02 0.02 -0.02 -0.04 1.64 1.61 1roeA10 LEU 53 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 1roeA10 LEU 53 HD23 0.01 0.00 0.13 -0.04 0.89 1.00 1roeA10 GLU 54 H 0.03 -0.07 0.01 -0.55 8.60 8.02 1roeA10 GLU 54 HA -0.08 -0.03 0.31 -0.75 4.29 3.73 1roeA10 GLU 54 HB2 -0.06 -0.04 0.05 -0.04 2.09 2.00 1roeA10 GLU 54 HB3 -0.05 0.11 0.21 -0.04 1.99 2.22 1roeA10 GLU 54 HG2 0.00 0.26 -0.70 -0.04 2.34 1.86 1roeA10 GLU 54 HG3 -0.01 -0.07 -0.14 -0.04 2.34 2.08 1roeA10 GLY 55 H -0.16 -0.13 0.06 -0.55 8.43 7.65 1roeA10 GLY 55 HA2 -0.18 -0.02 0.18 -0.51 4.01 3.48 1roeA10 GLY 55 HA3 -0.12 0.51 0.81 -0.51 4.01 4.71 1roeA10 GLU 56 H -0.25 -0.11 0.00 -0.55 8.60 7.70 1roeA10 GLU 56 HA -0.12 0.45 0.91 -0.75 4.29 4.77 1roeA10 GLU 56 HB2 0.08 -0.02 -0.14 -0.04 2.09 1.96 1roeA10 GLU 56 HB3 -0.07 -0.11 0.09 -0.04 1.99 1.86 1roeA10 GLU 56 HG2 0.26 -0.00 -0.10 -0.04 2.34 2.46 1roeA10 GLU 56 HG3 0.02 0.02 -0.49 -0.04 2.34 1.84 1roeA10 VAL 57 H -0.38 0.04 -0.02 -0.55 8.24 7.33 1roeA10 VAL 57 HA -0.22 0.18 -0.04 -0.75 4.13 3.29 1roeA10 VAL 57 HB 0.04 -0.19 -0.35 -0.04 2.12 1.58 1roeA10 VAL 57 HG13 0.15 0.05 -0.33 -0.04 0.97 0.79 1roeA10 VAL 57 HG23 -0.23 0.01 -0.17 -0.04 0.95 0.51 1roeA10 ASP 58 H -0.00 -0.05 0.25 -0.55 8.40 8.05 1roeA10 ASP 58 HA -0.08 0.16 0.70 -0.75 4.63 4.66 1roeA10 ASP 58 HB2 -0.05 0.15 -0.16 -0.04 2.71 2.60 1roeA10 ASP 58 HB3 0.22 -0.02 0.03 -0.04 2.70 2.89 1roeA10 GLN 59 H 0.03 0.14 0.14 -0.55 8.47 8.24 1roeA10 GLN 59 HA 0.08 0.25 0.85 -0.75 4.36 4.79 1roeA10 GLN 59 HB2 0.04 0.07 0.04 -0.04 2.15 2.26 1roeA10 GLN 59 HB3 0.03 -0.04 -0.13 -0.04 2.02 1.85 1roeA10 GLN 59 HG2 -0.00 -0.10 -0.07 -0.04 2.40 2.19 1roeA10 GLN 59 HG3 0.02 0.03 -0.26 -0.04 2.39 2.13 1roeA10 GLN 59 HE21 0.01 -0.02 -0.15 -0.04 6.97 6.77 1roeA10 GLN 59 HE22 0.02 -0.03 -0.13 -0.04 7.69 7.50 1roeA10 SER 60 H 0.09 -0.06 0.05 -0.55 8.46 7.99 1roeA10 SER 60 HA 0.05 0.01 0.36 -0.75 4.49 4.16 1roeA10 SER 60 HB2 0.05 -0.01 -0.01 -0.04 3.95 3.94 1roeA10 SER 60 HB3 0.06 0.17 -0.27 -0.04 3.93 3.84 1roeA10 ASP 61 H 0.03 0.14 0.09 -0.55 8.40 8.11 1roeA10 ASP 61 HA 0.02 0.09 0.35 -0.75 4.63 4.33 1roeA10 ASP 61 HB2 0.02 0.30 -0.54 -0.04 2.71 2.45 1roeA10 ASP 61 HB3 0.02 -0.08 -0.18 -0.04 2.70 2.42 1roeA10 GLN 62 H 0.01 0.24 0.10 -0.55 8.47 8.27 1roeA10 GLN 62 HA -0.00 0.09 0.69 -0.75 4.36 4.38 1roeA10 GLN 62 HB2 -0.00 0.08 -0.13 -0.04 2.15 2.06 1roeA10 GLN 62 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 1roeA10 GLN 62 HG2 -0.01 0.00 -0.02 -0.04 2.40 2.33 1roeA10 GLN 62 HG3 -0.00 0.00 -0.26 -0.04 2.39 2.09 1roeA10 GLN 62 HE21 -0.03 -0.05 0.07 -0.04 6.97 6.92 1roeA10 GLN 62 HE22 -0.01 0.01 0.06 -0.04 7.69 7.70 1roeA10 SER 63 H -0.00 0.28 0.11 -0.55 8.46 8.29 1roeA10 SER 63 HA 0.03 0.13 0.36 -0.75 4.49 4.26 1roeA10 SER 63 HB2 0.07 -0.00 0.24 -0.04 3.95 4.21 1roeA10 SER 63 HB3 0.03 0.30 -0.11 -0.04 3.93 4.11 1roeA10 PHE 64 H 0.18 0.21 0.12 -0.55 8.34 8.29 1roeA10 PHE 64 HA -0.01 0.13 0.50 -0.75 4.62 4.48 1roeA10 PHE 64 HB2 -0.01 0.01 0.13 -0.04 3.15 3.24 1roeA10 PHE 64 HB3 -0.01 0.03 0.03 -0.04 3.06 3.07 1roeA10 PHE 64 HD2 -0.01 -0.01 0.06 -0.04 7.28 7.28 1roeA10 PHE 64 HE2 -0.01 0.01 0.03 -0.04 7.38 7.37 1roeA10 PHE 64 HZ -0.01 0.02 0.02 -0.04 7.32 7.31 1roeA10 LEU 65 H 0.06 0.00 -0.70 -0.55 8.37 7.19 1roeA10 LEU 65 HA 0.04 0.14 0.93 -0.75 4.35 4.71 1roeA10 LEU 65 HB2 0.04 -0.03 0.02 -0.04 1.64 1.62 1roeA10 LEU 65 HB3 0.02 0.02 -0.07 -0.04 1.64 1.58 1roeA10 LEU 65 HG 0.11 0.12 -0.18 -0.04 1.64 1.65 1roeA10 LEU 65 HD13 0.07 0.00 -0.11 -0.04 0.93 0.85 1roeA10 LEU 65 HD23 0.02 0.02 -0.05 -0.04 0.89 0.83 1roeA10 ASP 66 H -0.04 0.00 0.02 -0.55 8.40 7.84 1roeA10 ASP 66 HA -0.05 0.22 0.64 -0.75 4.63 4.70 1roeA10 ASP 66 HB2 -0.09 -0.15 0.17 -0.04 2.71 2.60 1roeA10 ASP 66 HB3 -0.07 0.10 0.16 -0.04 2.70 2.85 1roeA10 ASP 67 H -0.08 0.25 0.12 -0.55 8.40 8.15 1roeA10 ASP 67 HA -0.13 0.09 0.33 -0.75 4.63 4.17 1roeA10 ASP 67 HB2 -0.08 -0.02 0.14 -0.04 2.71 2.70 1roeA10 ASP 67 HB3 -0.07 0.12 -0.10 -0.04 2.70 2.60 1roeA10 ASP 68 H -0.07 -0.04 -0.28 -0.55 8.40 7.47 1roeA10 ASP 68 HA -0.02 0.20 0.45 -0.75 4.63 4.50 1roeA10 ASP 68 HB2 -0.08 -0.01 0.09 -0.04 2.71 2.67 1roeA10 ASP 68 HB3 -0.05 -0.08 0.10 -0.04 2.70 2.63 1roeA10 GLN 69 H -0.01 -0.08 -0.06 -0.55 8.47 7.77 1roeA10 GLN 69 HA 0.03 0.22 0.36 -0.75 4.36 4.22 1roeA10 GLN 69 HB2 0.02 0.08 -0.04 -0.04 2.15 2.17 1roeA10 GLN 69 HB3 0.05 0.07 0.15 -0.04 2.02 2.24 1roeA10 GLN 69 HG2 0.01 -0.26 0.15 -0.04 2.40 2.26 1roeA10 GLN 69 HG3 -0.01 -0.09 0.03 -0.04 2.39 2.28 1roeA10 GLN 69 HE21 -0.00 -0.07 -0.19 -0.04 6.97 6.67 1roeA10 GLN 69 HE22 -0.02 -0.05 -0.41 -0.04 7.69 7.17 1roeA10 ILE 70 H 0.00 0.22 -0.41 -0.55 8.25 7.52 1roeA10 ILE 70 HA 0.29 0.23 0.35 -0.75 4.18 4.30 1roeA10 ILE 70 HB -0.07 0.35 0.04 -0.04 1.89 2.16 1roeA10 ILE 70 HG12 0.04 -0.11 -0.08 -0.04 1.49 1.30 1roeA10 ILE 70 HG13 0.08 -0.02 -0.09 -0.04 1.21 1.14 1roeA10 ILE 70 HG23 -0.50 0.02 -0.32 -0.04 0.93 0.08 1roeA10 ILE 70 HD13 -0.18 0.01 -0.26 -0.04 0.88 0.41 1roeA10 GLU 71 H 0.04 -0.12 -1.14 -0.55 8.60 6.84 1roeA10 GLU 71 HA 0.03 0.09 0.52 -0.75 4.29 4.17 1roeA10 GLU 71 HB2 0.01 -0.28 0.65 -0.04 2.09 2.43 1roeA10 GLU 71 HB3 0.04 -0.06 0.09 -0.04 1.99 2.01 1roeA10 GLU 71 HG2 0.02 -0.12 0.23 -0.04 2.34 2.43 1roeA10 GLU 71 HG3 -0.00 0.05 0.24 -0.04 2.34 2.59 1roeA10 LYS 72 H 0.21 0.04 -1.21 -0.55 8.42 6.92 1roeA10 LYS 72 HA 0.11 0.16 0.49 -0.75 4.32 4.33 1roeA10 LYS 72 HB2 0.06 -0.02 -0.13 -0.04 1.87 1.74 1roeA10 LYS 72 HB3 0.04 -0.17 0.16 -0.04 1.79 1.78 1roeA10 LYS 72 HG2 0.03 -0.12 0.01 -0.04 1.46 1.34 1roeA10 LYS 72 HG3 0.06 0.15 0.36 -0.04 1.46 1.98 1roeA10 LYS 72 HD2 0.04 0.13 -0.03 -0.04 1.69 1.79 1roeA10 LYS 72 HD3 0.05 -0.10 -0.59 -0.04 1.68 1.00 1roeA10 LYS 72 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1roeA10 LYS 72 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.91 1roeA10 GLY 73 H 0.38 0.52 -0.05 -0.55 8.43 8.74 1roeA10 GLY 73 HA2 -0.62 -0.12 0.36 -0.51 4.01 3.11 1roeA10 GLY 73 HA3 -0.07 0.04 1.12 -0.51 4.01 4.59 1roeA10 PHE 74 H -0.98 0.04 0.07 -0.55 8.34 6.92 1roeA10 PHE 74 HA 0.02 0.20 0.72 -0.75 4.62 4.81 1roeA10 PHE 74 HB2 0.05 0.00 -0.20 -0.04 3.15 2.96 1roeA10 PHE 74 HB3 0.03 -0.02 -0.03 -0.04 3.06 3.00 1roeA10 PHE 74 HD2 0.02 0.10 -0.42 -0.04 7.28 6.94 1roeA10 PHE 74 HE2 0.01 0.26 -0.02 -0.04 7.38 7.59 1roeA10 PHE 74 HZ -0.00 -0.26 0.02 -0.04 7.32 7.03 1roeA10 VAL 75 H 0.19 0.09 -0.03 -0.55 8.24 7.94 1roeA10 VAL 75 HA 0.10 0.13 0.24 -0.75 4.13 3.85 1roeA10 VAL 75 HB 0.10 0.01 0.09 -0.04 2.12 2.27 1roeA10 VAL 75 HG13 0.00 0.03 -0.02 -0.04 0.97 0.95 1roeA10 VAL 75 HG23 0.11 0.02 -0.00 -0.04 0.95 1.04 1roeA10 LEU 76 H 0.12 0.15 0.01 -0.55 8.37 8.10 1roeA10 LEU 76 HA 0.08 0.27 0.86 -0.75 4.35 4.80 1roeA10 LEU 76 HB2 0.03 -0.03 0.04 -0.04 1.64 1.64 1roeA10 LEU 76 HB3 0.03 -0.07 0.08 -0.04 1.64 1.65 1roeA10 LEU 76 HG 0.05 -0.16 -0.00 -0.04 1.64 1.49 1roeA10 LEU 76 HD13 0.17 0.08 -0.45 -0.04 0.93 0.69 1roeA10 LEU 76 HD23 0.07 0.03 0.01 -0.04 0.89 0.96 1roeA10 THR 77 H 0.03 0.56 0.04 -0.55 8.28 8.36 1roeA10 THR 77 HA 0.11 -0.02 0.44 -0.75 4.39 4.16 1roeA10 THR 77 HB 0.01 0.03 0.23 -0.04 4.32 4.56 1roeA10 THR 77 HG23 0.05 -0.04 0.05 -0.04 1.22 1.24 1roeA10 CYS 78 H 0.00 -0.04 -0.61 -0.55 8.50 7.30 1roeA10 CYS 78 HA -0.08 0.17 0.48 -0.75 4.58 4.39 1roeA10 CYS 78 HB2 -0.08 0.09 0.15 -0.04 2.97 3.10 1roeA10 CYS 78 HB3 -0.05 -0.01 0.10 -0.04 2.97 2.97 1roeA10 VAL 79 H -0.01 0.13 -0.60 -0.55 8.24 7.21 1roeA10 VAL 79 HA -0.21 0.17 0.55 -0.75 4.13 3.89 1roeA10 VAL 79 HB 0.03 0.02 0.02 -0.04 2.12 2.15 1roeA10 VAL 79 HG13 -0.05 0.03 -0.00 -0.04 0.97 0.91 1roeA10 VAL 79 HG23 0.02 -0.02 -0.12 -0.04 0.95 0.79 1roeA10 ALA 80 H 0.08 0.04 0.13 -0.55 8.40 8.10 1roeA10 ALA 80 HA 0.16 0.36 0.67 -0.75 4.34 4.77 1roeA10 ALA 80 HB3 0.20 -0.02 -0.01 -0.04 1.41 1.55 1roeA10 TYR 81 H 0.26 0.33 0.29 -0.55 8.29 8.62 1roeA10 TYR 81 HA 0.32 0.11 0.89 -0.75 4.56 5.12 1roeA10 TYR 81 HB2 0.06 0.17 -0.10 -0.04 3.06 3.15 1roeA10 TYR 81 HB3 0.12 -0.02 0.05 -0.04 2.98 3.09 1roeA10 TYR 81 HD2 -0.09 -0.10 -0.33 -0.04 7.15 6.59 1roeA10 TYR 81 HE2 -0.03 -0.20 -0.22 -0.04 6.85 6.36 1roeA10 PRO 82 HA -0.22 0.46 0.28 -0.51 4.44 4.44 1roeA10 PRO 82 HB2 0.14 0.02 -0.07 -0.04 2.28 2.33 1roeA10 PRO 82 HB3 0.04 -0.04 -0.19 -0.04 2.02 1.79 1roeA10 PRO 82 HG2 0.09 -0.07 0.05 -0.04 2.03 2.05 1roeA10 PRO 82 HG3 0.12 0.11 -0.62 -0.04 2.03 1.60 1roeA10 PRO 82 HD2 0.27 0.14 0.01 -0.04 3.68 4.06 1roeA10 PRO 82 HD3 0.22 0.17 0.02 -0.04 3.65 4.03 1roeA10 ARG 83 H -0.41 0.52 0.25 -0.55 8.46 8.27 1roeA10 ARG 83 HA 0.11 0.19 0.76 -0.75 4.34 4.66 1roeA10 ARG 83 HB2 -0.07 0.00 0.14 -0.04 1.90 1.93 1roeA10 ARG 83 HB3 -0.27 0.03 -0.12 -0.04 1.80 1.39 1roeA10 ARG 83 HG2 -0.12 -0.09 -0.13 -0.04 1.67 1.30 1roeA10 ARG 83 HG3 -0.40 0.06 -0.14 -0.04 1.67 1.14 1roeA10 ARG 83 HD2 -0.30 0.04 -0.42 -0.04 3.22 2.50 1roeA10 ARG 83 HD3 -0.20 0.01 -0.21 -0.04 3.22 2.77 1roeA10 SER 84 H -0.88 0.21 -0.05 -0.55 8.46 7.18 1roeA10 SER 84 HA -1.51 0.07 0.43 -0.75 4.49 2.72 1roeA10 SER 84 HB2 -0.37 -0.01 -0.21 -0.04 3.95 3.32 1roeA10 SER 84 HB3 -0.35 -0.03 0.16 -0.04 3.93 3.66 1roeA10 ASP 85 H -0.32 0.08 0.22 -0.55 8.40 7.83 1roeA10 ASP 85 HA 0.04 -0.18 0.66 -0.75 4.63 4.39 1roeA10 ASP 85 HB2 -0.03 -0.05 0.28 -0.04 2.71 2.87 1roeA10 ASP 85 HB3 -0.04 0.01 0.12 -0.04 2.70 2.75 1roeA10 CYS 86 H 0.02 0.28 0.25 -0.55 8.50 8.50 1roeA10 CYS 86 HA -0.03 0.15 0.69 -0.75 4.58 4.64 1roeA10 CYS 86 HB2 0.05 -0.08 -0.18 -0.04 2.97 2.72 1roeA10 CYS 86 HB3 0.05 -0.19 -0.24 -0.04 2.97 2.55 1roeA10 LYS 87 H 0.04 -0.02 -0.06 -0.55 8.42 7.82 1roeA10 LYS 87 HA 0.02 0.17 0.82 -0.75 4.32 4.57 1roeA10 LYS 87 HB2 0.01 0.10 0.07 -0.04 1.87 2.01 1roeA10 LYS 87 HB3 0.01 -0.06 -0.04 -0.04 1.79 1.66 1roeA10 LYS 87 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1roeA10 LYS 87 HG3 0.02 -0.09 0.08 -0.04 1.46 1.42 1roeA10 LYS 87 HD2 0.01 0.16 0.15 -0.04 1.69 1.97 1roeA10 LYS 87 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1roeA10 LYS 87 HE2 0.01 -0.04 -0.11 -0.04 2.99 2.81 1roeA10 LYS 87 HE3 0.02 -0.12 -0.68 -0.04 2.99 2.16 1roeA10 ILE 88 H 0.03 0.31 0.03 -0.55 8.25 8.06 1roeA10 ILE 88 HA 0.03 0.18 0.56 -0.75 4.18 4.19 1roeA10 ILE 88 HB 0.06 -0.32 -0.85 -0.04 1.89 0.74 1roeA10 ILE 88 HG12 0.07 -0.17 0.05 -0.04 1.49 1.39 1roeA10 ILE 88 HG13 0.03 0.58 0.37 -0.04 1.21 2.15 1roeA10 ILE 88 HG23 0.03 0.12 -0.46 -0.04 0.93 0.58 1roeA10 ILE 88 HD13 0.02 0.06 0.04 -0.04 0.88 0.96 1roeA10 LEU 89 H 0.01 0.43 0.25 -0.55 8.37 8.51 1roeA10 LEU 89 HA 0.00 -0.08 0.57 -0.75 4.35 4.09 1roeA10 LEU 89 HB2 0.00 0.05 -0.18 -0.04 1.64 1.47 1roeA10 LEU 89 HB3 -0.01 0.05 0.04 -0.04 1.64 1.68 1roeA10 LEU 89 HG -0.01 -0.17 0.08 -0.04 1.64 1.50 1roeA10 LEU 89 HD13 -0.00 0.00 -0.60 -0.04 0.93 0.29 1roeA10 LEU 89 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1roeA10 THR 90 H -0.01 0.11 0.02 -0.55 8.28 7.85 1roeA10 THR 90 HA -0.04 0.11 0.94 -0.75 4.39 4.64 1roeA10 THR 90 HB -0.02 0.05 0.16 -0.04 4.32 4.47 1roeA10 THR 90 HG23 -0.00 -0.09 -0.20 -0.04 1.22 0.89 1roeA10 ASN 91 H -0.02 0.19 0.13 -0.55 8.53 8.28 1roeA10 ASN 91 HA -0.03 0.21 0.87 -0.75 4.76 5.05 1roeA10 ASN 91 HB2 -0.01 -0.28 -0.70 -0.04 2.88 1.85 1roeA10 ASN 91 HB3 -0.01 0.04 0.17 -0.04 2.79 2.94 1roeA10 ASN 91 HD21 -0.01 -0.12 0.04 -0.04 7.03 6.89 1roeA10 ASN 91 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 1roeA10 GLN 92 H -0.04 0.12 -0.05 -0.55 8.47 7.96 1roeA10 GLN 92 HA -0.03 0.10 0.64 -0.75 4.36 4.33 1roeA10 GLN 92 HB2 -0.01 0.08 0.11 -0.04 2.15 2.29 1roeA10 GLN 92 HB3 -0.02 -0.01 -0.15 -0.04 2.02 1.81 1roeA10 GLN 92 HG2 -0.01 -0.21 0.01 -0.04 2.40 2.15 1roeA10 GLN 92 HG3 -0.00 0.04 -0.01 -0.04 2.39 2.38 1roeA10 GLN 92 HE21 0.00 -0.01 -0.13 -0.04 6.97 6.79 1roeA10 GLN 92 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 1roeA10 GLU 93 H -0.01 -0.04 0.25 -0.55 8.60 8.25 1roeA10 GLU 93 HA -0.06 0.54 0.59 -0.75 4.29 4.60 1roeA10 GLU 93 HB2 -0.15 -0.17 0.35 -0.04 2.09 2.08 1roeA10 GLU 93 HB3 -0.16 0.25 0.15 -0.04 1.99 2.19 1roeA10 GLU 93 HG2 -0.01 0.03 -0.23 -0.04 2.34 2.09 1roeA10 GLU 93 HG3 -0.01 0.08 -0.10 -0.04 2.34 2.27 1roeA10 GLU 94 H 0.03 -0.04 0.26 -0.55 8.60 8.30 1roeA10 GLU 94 HA 0.16 0.02 0.37 -0.75 4.29 4.09 1roeA10 GLU 94 HB2 0.04 -0.00 0.19 -0.04 2.09 2.27 1roeA10 GLU 94 HB3 0.05 0.09 0.06 -0.04 1.99 2.15 1roeA10 GLU 94 HG2 0.11 -0.13 0.12 -0.04 2.34 2.40 1roeA10 GLU 94 HG3 0.04 0.01 0.09 -0.04 2.34 2.45 1roeA10 GLU 95 H 0.05 0.21 -1.33 -0.55 8.60 6.98 1roeA10 GLU 95 HA 0.05 -0.04 0.23 -0.75 4.29 3.77 1roeA10 GLU 95 HB2 0.10 -0.32 -1.00 -0.04 2.09 0.83 1roeA10 GLU 95 HB3 0.11 0.50 -0.01 -0.04 1.99 2.56 1roeA10 GLU 95 HG2 0.08 -0.02 -0.33 -0.04 2.34 2.03 1roeA10 GLU 95 HG3 0.10 -0.19 -0.68 -0.04 2.34 1.53 1roeA10 LEU 96 H 0.04 0.21 -0.48 -0.55 8.37 7.59 1roeA10 LEU 96 HA -0.09 0.21 0.92 -0.75 4.35 4.64 1roeA10 LEU 96 HB2 -0.49 -0.07 -0.08 -0.04 1.64 0.96 1roeA10 LEU 96 HB3 -0.13 -0.09 -0.04 -0.04 1.64 1.35 1roeA10 LEU 96 HG 0.04 0.24 -0.23 -0.04 1.64 1.65 1roeA10 LEU 96 HD13 0.03 -0.07 -0.84 -0.04 0.93 0.01 1roeA10 LEU 96 HD23 0.08 -0.16 -0.20 -0.04 0.89 0.58 1roeA10 TYR 97 H 0.06 0.36 -0.27 -0.55 8.29 7.88 1roeA10 TYR 97 HA 0.01 0.22 0.66 -0.75 4.56 4.70 1roeA10 TYR 97 HB2 -0.00 -0.06 -0.01 -0.04 3.06 2.95 1roeA10 TYR 97 HB3 0.00 -0.01 0.02 -0.04 2.98 2.95 1roeA10 TYR 97 HD2 -0.00 0.01 -0.12 -0.04 7.15 7.00 1roeA10 TYR 97 HE2 0.01 0.16 -0.07 -0.04 6.85 6.91