============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 13 0.900 10.969 9.477 -1.251 -99.200 -91.000 TYR 60 0.840 7.680 0.896 -4.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2roeA10 MET 1 HA -0.00 0.26 0.30 -0.75 4.52 4.33 2roeA10 MET 1 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.10 2roeA10 MET 1 HB3 -0.00 -0.05 0.06 -0.04 2.03 1.99 2roeA10 MET 1 HG2 -0.00 -0.06 -0.32 -0.04 2.63 2.21 2roeA10 MET 1 HG3 -0.00 0.00 -0.32 -0.04 2.56 2.20 2roeA10 MET 1 HE3 -0.01 -0.01 -0.25 -0.04 2.10 1.79 2roeA10 LEU 2 H -0.00 0.28 0.18 -0.55 8.37 8.29 2roeA10 LEU 2 HA -0.00 -0.03 0.40 -0.75 4.35 3.97 2roeA10 LEU 2 HB2 -0.00 0.10 0.14 -0.04 1.64 1.84 2roeA10 LEU 2 HB3 -0.00 -0.05 -0.10 -0.04 1.64 1.45 2roeA10 LEU 2 HG -0.00 0.06 0.07 -0.04 1.64 1.73 2roeA10 LEU 2 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 2roeA10 LEU 2 HD23 0.00 -0.03 0.07 -0.04 0.89 0.89 2roeA10 LYS 3 H -0.00 0.05 0.22 -0.55 8.42 8.14 2roeA10 LYS 3 HA -0.00 0.20 0.77 -0.75 4.32 4.53 2roeA10 LYS 3 HB2 -0.00 -0.10 -0.04 -0.04 1.87 1.70 2roeA10 LYS 3 HB3 -0.00 0.01 0.01 -0.04 1.79 1.76 2roeA10 LYS 3 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.42 2roeA10 LYS 3 HG3 -0.00 0.13 0.03 -0.04 1.46 1.57 2roeA10 LYS 3 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.63 2roeA10 LYS 3 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2roeA10 LYS 3 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 2roeA10 LYS 3 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2roeA10 LEU 4 H -0.01 0.37 0.32 -0.55 8.37 8.50 2roeA10 LEU 4 HA 0.00 0.03 0.77 -0.75 4.35 4.39 2roeA10 LEU 4 HB2 -0.00 0.17 -0.11 -0.04 1.64 1.65 2roeA10 LEU 4 HB3 -0.00 -0.03 -0.21 -0.04 1.64 1.36 2roeA10 LEU 4 HG 0.00 0.04 -0.00 -0.04 1.64 1.64 2roeA10 LEU 4 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.64 2roeA10 LEU 4 HD23 0.01 0.01 -0.20 -0.04 0.89 0.66 2roeA10 LYS 5 H 0.00 0.68 0.36 -0.55 8.42 8.91 2roeA10 LYS 5 HA -0.01 0.23 1.04 -0.75 4.32 4.82 2roeA10 LYS 5 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.86 2roeA10 LYS 5 HB3 0.00 -0.06 0.13 -0.04 1.79 1.82 2roeA10 LYS 5 HG2 -0.00 0.06 0.11 -0.04 1.46 1.59 2roeA10 LYS 5 HG3 -0.00 -0.05 0.01 -0.04 1.46 1.37 2roeA10 LYS 5 HD2 0.00 -0.13 -0.20 -0.04 1.69 1.33 2roeA10 LYS 5 HD3 -0.01 0.31 0.05 -0.04 1.68 1.99 2roeA10 LYS 5 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 2roeA10 LYS 5 HE3 -0.00 0.04 0.06 -0.04 2.99 3.04 2roeA10 VAL 6 H -0.02 0.76 0.24 -0.55 8.24 8.68 2roeA10 VAL 6 HA 0.01 0.25 0.95 -0.75 4.13 4.58 2roeA10 VAL 6 HB -0.07 -0.04 -0.18 -0.04 2.12 1.78 2roeA10 VAL 6 HG13 -0.10 -0.02 -0.21 -0.04 0.97 0.60 2roeA10 VAL 6 HG23 -0.03 -0.01 -0.35 -0.04 0.95 0.51 2roeA10 GLU 7 H 0.04 0.71 0.31 -0.55 8.60 9.11 2roeA10 GLU 7 HA 0.01 0.15 1.01 -0.75 4.29 4.70 2roeA10 GLU 7 HB2 0.04 -0.00 0.12 -0.04 2.09 2.21 2roeA10 GLU 7 HB3 0.03 -0.00 0.03 -0.04 1.99 2.01 2roeA10 GLU 7 HG2 0.01 0.13 -0.10 -0.04 2.34 2.34 2roeA10 GLU 7 HG3 0.01 -0.01 -0.31 -0.04 2.34 1.99 2roeA10 GLY 8 H 0.02 0.22 0.11 -0.55 8.43 8.23 2roeA10 GLY 8 HA2 0.10 0.06 0.29 -0.51 4.01 3.94 2roeA10 GLY 8 HA3 0.27 0.22 0.78 -0.51 4.01 4.77 2roeA10 MET 9 H -0.10 0.15 -0.11 -0.55 8.47 7.86 2roeA10 MET 9 HA -0.18 0.02 0.57 -0.75 4.52 4.18 2roeA10 MET 9 HB2 -0.13 0.12 0.14 -0.04 2.15 2.24 2roeA10 MET 9 HB3 -0.15 -0.07 -0.03 -0.04 2.03 1.74 2roeA10 MET 9 HG2 -0.70 0.02 -0.21 -0.04 2.63 1.70 2roeA10 MET 9 HG3 -0.37 -0.01 -0.19 -0.04 2.56 1.95 2roeA10 MET 9 HE3 -0.09 0.06 -0.08 -0.04 2.10 1.94 2roeA10 THR 10 H 0.04 0.36 0.29 -0.55 8.28 8.41 2roeA10 THR 10 HA 0.01 0.20 0.64 -0.75 4.39 4.48 2roeA10 THR 10 HB 0.04 0.03 -0.06 -0.04 4.32 4.28 2roeA10 THR 10 HG23 0.06 0.02 0.03 -0.04 1.22 1.29 2roeA10 CYS 11 H 0.02 0.08 0.07 -0.55 8.50 8.13 2roeA10 CYS 11 HA 0.02 0.25 0.83 -0.75 4.58 4.93 2roeA10 CYS 11 HB2 0.07 -0.09 0.01 -0.04 2.97 2.92 2roeA10 CYS 11 HB3 0.05 -0.05 0.10 -0.04 2.97 3.04 2roeA10 ASN 12 H 0.03 0.27 0.15 -0.55 8.53 8.43 2roeA10 ASN 12 HA -0.01 0.06 0.33 -0.75 4.76 4.40 2roeA10 ASN 12 HB2 0.01 0.06 0.14 -0.04 2.88 3.05 2roeA10 ASN 12 HB3 0.03 0.02 0.13 -0.04 2.79 2.92 2roeA10 ASN 12 HD21 -0.01 -0.02 0.07 -0.04 7.03 7.03 2roeA10 ASN 12 HD22 -0.02 0.06 0.03 -0.04 7.74 7.76 2roeA10 HIS 13 H 0.12 0.10 -0.19 -0.55 8.41 7.90 2roeA10 HIS 13 HA 0.01 0.10 0.36 -0.75 4.63 4.34 2roeA10 HIS 13 HB2 0.02 0.01 0.08 -0.04 3.26 3.33 2roeA10 HIS 13 HB3 0.03 0.01 0.01 -0.04 3.20 3.21 2roeA10 HIS 13 HD2 0.06 0.01 -0.23 -0.04 6.97 6.76 2roeA10 HIS 13 HE1 0.02 0.04 -0.02 -0.04 7.75 7.74 2roeA10 CYS 14 H 0.10 0.15 -0.34 -0.55 8.50 7.87 2roeA10 CYS 14 HA 0.18 0.12 0.35 -0.75 4.58 4.47 2roeA10 CYS 14 HB2 -0.10 0.06 0.10 -0.04 2.97 2.99 2roeA10 CYS 14 HB3 -0.32 0.07 0.01 -0.04 2.97 2.69 2roeA10 VAL 15 H -0.05 0.29 -0.19 -0.55 8.24 7.74 2roeA10 VAL 15 HA -0.10 0.03 0.30 -0.75 4.13 3.61 2roeA10 VAL 15 HB -0.04 0.12 0.15 -0.04 2.12 2.31 2roeA10 VAL 15 HG13 -0.05 -0.03 -0.23 -0.04 0.97 0.61 2roeA10 VAL 15 HG23 -0.06 0.00 -0.13 -0.04 0.95 0.72 2roeA10 MET 16 H -0.07 0.56 -0.01 -0.55 8.47 8.40 2roeA10 MET 16 HA -0.06 0.02 0.37 -0.75 4.52 4.09 2roeA10 MET 16 HB2 -0.11 0.01 0.06 -0.04 2.15 2.07 2roeA10 MET 16 HB3 -0.08 -0.03 0.08 -0.04 2.03 1.97 2roeA10 MET 16 HG2 -0.15 0.01 -0.04 -0.04 2.63 2.42 2roeA10 MET 16 HG3 -0.33 0.20 0.07 -0.04 2.56 2.47 2roeA10 MET 16 HE3 -0.42 0.01 -0.10 -0.04 2.10 1.55 2roeA10 ALA 17 H -0.07 0.42 -0.44 -0.55 8.40 7.76 2roeA10 ALA 17 HA -0.03 0.04 0.51 -0.75 4.34 4.11 2roeA10 ALA 17 HB3 0.12 0.02 0.10 -0.04 1.41 1.61 2roeA10 VAL 18 H -0.00 0.71 0.06 -0.55 8.24 8.46 2roeA10 VAL 18 HA 0.07 0.05 0.31 -0.75 4.13 3.80 2roeA10 VAL 18 HB -0.10 0.07 0.16 -0.04 2.12 2.21 2roeA10 VAL 18 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.70 2roeA10 VAL 18 HG23 -0.17 0.01 -0.02 -0.04 0.95 0.73 2roeA10 THR 19 H -0.03 0.65 -0.19 -0.55 8.28 8.16 2roeA10 THR 19 HA -0.02 -0.06 0.26 -0.75 4.39 3.81 2roeA10 THR 19 HB -0.03 0.14 0.12 -0.04 4.32 4.51 2roeA10 THR 19 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 2roeA10 LYS 20 H -0.02 0.47 -0.18 -0.55 8.42 8.13 2roeA10 LYS 20 HA -0.01 -0.00 0.41 -0.75 4.32 3.97 2roeA10 LYS 20 HB2 -0.01 0.10 0.20 -0.04 1.87 2.12 2roeA10 LYS 20 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.73 2roeA10 LYS 20 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 2roeA10 LYS 20 HG3 -0.03 0.00 0.10 -0.04 1.46 1.49 2roeA10 LYS 20 HD2 -0.06 0.06 -0.02 -0.04 1.69 1.63 2roeA10 LYS 20 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.58 2roeA10 LYS 20 HE2 -0.05 -0.06 -0.02 -0.04 2.99 2.81 2roeA10 LYS 20 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 2roeA10 ALA 21 H 0.02 0.63 -0.16 -0.55 8.40 8.34 2roeA10 ALA 21 HA 0.02 0.03 0.44 -0.75 4.34 4.07 2roeA10 ALA 21 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 2roeA10 LEU 22 H 0.01 0.70 -0.09 -0.55 8.37 8.44 2roeA10 LEU 22 HA 0.01 0.00 0.33 -0.75 4.35 3.94 2roeA10 LEU 22 HB2 0.00 0.15 0.09 -0.04 1.64 1.84 2roeA10 LEU 22 HB3 0.00 -0.10 -0.11 -0.04 1.64 1.39 2roeA10 LEU 22 HG 0.02 0.07 -0.14 -0.04 1.64 1.54 2roeA10 LEU 22 HD13 -0.01 -0.04 -0.26 -0.04 0.93 0.58 2roeA10 LEU 22 HD23 0.01 -0.02 -0.16 -0.04 0.89 0.68 2roeA10 LYS 23 H 0.00 0.53 -0.22 -0.55 8.42 8.18 2roeA10 LYS 23 HA 0.00 -0.04 0.30 -0.75 4.32 3.83 2roeA10 LYS 23 HB2 -0.00 0.16 0.06 -0.04 1.87 2.04 2roeA10 LYS 23 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 2roeA10 LYS 23 HG2 -0.00 -0.03 -0.12 -0.04 1.46 1.26 2roeA10 LYS 23 HG3 -0.00 -0.00 -0.03 -0.04 1.46 1.38 2roeA10 LYS 23 HD2 -0.01 -0.14 -0.13 -0.04 1.69 1.37 2roeA10 LYS 23 HD3 -0.01 0.02 -0.21 -0.04 1.68 1.45 2roeA10 LYS 23 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.90 2roeA10 LYS 23 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2roeA10 LYS 24 H 0.01 0.38 -0.75 -0.55 8.42 7.50 2roeA10 LYS 24 HA 0.00 0.03 0.56 -0.75 4.32 4.15 2roeA10 LYS 24 HB2 0.01 0.13 0.05 -0.04 1.87 2.01 2roeA10 LYS 24 HB3 0.01 -0.11 0.07 -0.04 1.79 1.71 2roeA10 LYS 24 HG2 0.01 -0.09 0.02 -0.04 1.46 1.36 2roeA10 LYS 24 HG3 0.01 0.23 0.11 -0.04 1.46 1.76 2roeA10 LYS 24 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 2roeA10 LYS 24 HD3 0.01 0.08 0.11 -0.04 1.68 1.85 2roeA10 LYS 24 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2roeA10 LYS 24 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 2roeA10 VAL 25 H 0.01 0.45 -0.16 -0.55 8.24 7.99 2roeA10 VAL 25 HA 0.01 0.07 0.47 -0.75 4.13 3.92 2roeA10 VAL 25 HB 0.00 0.07 0.10 -0.04 2.12 2.25 2roeA10 VAL 25 HG13 0.00 -0.05 -0.25 -0.04 0.97 0.63 2roeA10 VAL 25 HG23 0.01 0.01 0.09 -0.04 0.95 1.01 2roeA10 PRO 26 HA 0.00 0.11 0.40 -0.51 4.44 4.44 2roeA10 PRO 26 HB2 0.00 -0.01 0.08 -0.04 2.28 2.32 2roeA10 PRO 26 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 2roeA10 PRO 26 HG2 0.00 -0.04 0.16 -0.04 2.03 2.11 2roeA10 PRO 26 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 2roeA10 PRO 26 HD2 0.00 0.02 0.19 -0.04 3.68 3.85 2roeA10 PRO 26 HD3 0.00 0.26 0.27 -0.04 3.65 4.14 2roeA10 GLY 27 H 0.00 0.29 0.25 -0.55 8.43 8.43 2roeA10 GLY 27 HA2 0.00 0.03 0.26 -0.51 4.01 3.80 2roeA10 GLY 27 HA3 0.00 0.11 0.58 -0.51 4.01 4.19 2roeA10 VAL 28 H 0.00 0.53 0.08 -0.55 8.24 8.30 2roeA10 VAL 28 HA -0.00 -0.14 0.69 -0.75 4.13 3.93 2roeA10 VAL 28 HB 0.00 0.25 0.13 -0.04 2.12 2.46 2roeA10 VAL 28 HG13 -0.00 -0.01 -0.37 -0.04 0.97 0.55 2roeA10 VAL 28 HG23 0.00 0.00 -0.15 -0.04 0.95 0.76 2roeA10 GLU 29 H -0.00 0.07 0.22 -0.55 8.60 8.34 2roeA10 GLU 29 HA -0.00 0.12 0.49 -0.75 4.29 4.14 2roeA10 GLU 29 HB2 -0.00 -0.00 -0.01 -0.04 2.09 2.03 2roeA10 GLU 29 HB3 -0.00 0.02 -0.00 -0.04 1.99 1.97 2roeA10 GLU 29 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 2roeA10 GLU 29 HG3 -0.00 0.07 0.10 -0.04 2.34 2.47 2roeA10 LYS 30 H -0.00 0.07 0.04 -0.55 8.42 7.97 2roeA10 LYS 30 HA -0.01 0.21 0.60 -0.75 4.32 4.37 2roeA10 LYS 30 HB2 -0.00 0.11 -0.23 -0.04 1.87 1.70 2roeA10 LYS 30 HB3 -0.00 -0.05 -0.06 -0.04 1.79 1.63 2roeA10 LYS 30 HG2 -0.01 -0.02 0.16 -0.04 1.46 1.54 2roeA10 LYS 30 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 2roeA10 LYS 30 HD2 -0.01 -0.04 -0.12 -0.04 1.69 1.49 2roeA10 LYS 30 HD3 -0.01 -0.04 -0.33 -0.04 1.68 1.26 2roeA10 LYS 30 HE2 -0.01 -0.06 -0.08 -0.04 2.99 2.80 2roeA10 LYS 30 HE3 -0.01 0.12 0.05 -0.04 2.99 3.11 2roeA10 VAL 31 H -0.01 0.33 0.20 -0.55 8.24 8.21 2roeA10 VAL 31 HA -0.01 0.25 0.93 -0.75 4.13 4.54 2roeA10 VAL 31 HB -0.01 -0.02 -0.02 -0.04 2.12 2.02 2roeA10 VAL 31 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 2roeA10 VAL 31 HG23 -0.00 0.02 -0.29 -0.04 0.95 0.63 2roeA10 GLU 32 H -0.01 0.66 0.14 -0.55 8.60 8.85 2roeA10 GLU 32 HA -0.02 0.14 0.80 -0.75 4.29 4.46 2roeA10 GLU 32 HB2 -0.01 0.04 -0.19 -0.04 2.09 1.89 2roeA10 GLU 32 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 2roeA10 GLU 32 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.25 2roeA10 GLU 32 HG3 -0.01 -0.03 -0.13 -0.04 2.34 2.13 2roeA10 VAL 33 H -0.02 0.21 0.06 -0.55 8.24 7.94 2roeA10 VAL 33 HA -0.03 0.26 1.00 -0.75 4.13 4.60 2roeA10 VAL 33 HB -0.04 -0.02 0.05 -0.04 2.12 2.07 2roeA10 VAL 33 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.82 2roeA10 VAL 33 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 2roeA10 SER 34 H -0.03 0.58 0.28 -0.55 8.46 8.75 2roeA10 SER 34 HA -0.03 0.16 0.96 -0.75 4.49 4.83 2roeA10 SER 34 HB2 -0.02 0.12 -0.16 -0.04 3.95 3.85 2roeA10 SER 34 HB3 -0.02 -0.07 0.06 -0.04 3.93 3.85 2roeA10 LEU 35 H -0.03 0.19 0.14 -0.55 8.37 8.12 2roeA10 LEU 35 HA -0.04 0.13 0.35 -0.75 4.35 4.03 2roeA10 LEU 35 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.59 2roeA10 LEU 35 HB3 -0.02 -0.08 0.14 -0.04 1.64 1.64 2roeA10 LEU 35 HG -0.01 0.11 -0.33 -0.04 1.64 1.36 2roeA10 LEU 35 HD13 -0.02 0.06 -0.41 -0.04 0.93 0.52 2roeA10 LEU 35 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 2roeA10 GLU 36 H -0.02 0.03 0.02 -0.55 8.60 8.09 2roeA10 GLU 36 HA -0.01 0.14 0.39 -0.75 4.29 4.05 2roeA10 GLU 36 HB2 -0.01 0.08 0.03 -0.04 2.09 2.16 2roeA10 GLU 36 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.03 2roeA10 GLU 36 HG2 -0.01 -0.21 0.06 -0.04 2.34 2.14 2roeA10 GLU 36 HG3 -0.01 0.10 -0.07 -0.04 2.34 2.31 2roeA10 LYS 37 H -0.02 -0.08 -0.27 -0.55 8.42 7.50 2roeA10 LYS 37 HA -0.01 0.13 0.40 -0.75 4.32 4.09 2roeA10 LYS 37 HB2 -0.02 -0.08 0.03 -0.04 1.87 1.76 2roeA10 LYS 37 HB3 -0.01 0.07 0.01 -0.04 1.79 1.81 2roeA10 LYS 37 HG2 -0.01 0.06 -0.04 -0.04 1.46 1.43 2roeA10 LYS 37 HG3 -0.01 -0.12 -0.01 -0.04 1.46 1.27 2roeA10 LYS 37 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 2roeA10 LYS 37 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 2roeA10 LYS 37 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2roeA10 LYS 37 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 2roeA10 GLY 38 H -0.03 0.31 -0.19 -0.55 8.43 7.98 2roeA10 GLY 38 HA2 -0.05 -0.01 0.41 -0.51 4.01 3.86 2roeA10 GLY 38 HA3 -0.02 0.11 0.64 -0.51 4.01 4.23 2roeA10 GLU 39 H -0.03 0.14 0.17 -0.55 8.60 8.33 2roeA10 GLU 39 HA -0.02 0.11 0.81 -0.75 4.29 4.44 2roeA10 GLU 39 HB2 -0.01 0.02 0.18 -0.04 2.09 2.23 2roeA10 GLU 39 HB3 -0.01 0.09 0.09 -0.04 1.99 2.11 2roeA10 GLU 39 HG2 -0.01 0.05 -0.08 -0.04 2.34 2.26 2roeA10 GLU 39 HG3 -0.02 -0.12 -0.27 -0.04 2.34 1.90 2roeA10 ALA 40 H -0.02 0.63 0.25 -0.55 8.40 8.72 2roeA10 ALA 40 HA -0.02 0.07 0.73 -0.75 4.34 4.36 2roeA10 ALA 40 HB3 -0.02 0.00 -0.15 -0.04 1.41 1.20 2roeA10 LEU 41 H -0.01 0.38 0.08 -0.55 8.37 8.27 2roeA10 LEU 41 HA -0.01 0.43 0.98 -0.75 4.35 4.99 2roeA10 LEU 41 HB2 -0.01 -0.08 0.06 -0.04 1.64 1.57 2roeA10 LEU 41 HB3 -0.01 0.10 -0.08 -0.04 1.64 1.61 2roeA10 LEU 41 HG -0.01 -0.01 -0.10 -0.04 1.64 1.48 2roeA10 LEU 41 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 2roeA10 LEU 41 HD23 -0.01 0.03 -0.14 -0.04 0.89 0.73 2roeA10 VAL 42 H -0.00 0.67 0.09 -0.55 8.24 8.45 2roeA10 VAL 42 HA -0.00 0.15 1.04 -0.75 4.13 4.57 2roeA10 VAL 42 HB -0.00 0.04 0.03 -0.04 2.12 2.15 2roeA10 VAL 42 HG13 -0.00 0.04 -0.12 -0.04 0.97 0.85 2roeA10 VAL 42 HG23 -0.00 -0.01 -0.35 -0.04 0.95 0.54 2roeA10 GLU 43 H -0.00 0.66 0.24 -0.55 8.60 8.95 2roeA10 GLU 43 HA -0.00 0.18 0.63 -0.75 4.29 4.34 2roeA10 GLU 43 HB2 -0.00 -0.02 -0.10 -0.04 2.09 1.92 2roeA10 GLU 43 HB3 -0.00 -0.10 0.02 -0.04 1.99 1.86 2roeA10 GLU 43 HG2 -0.00 0.01 0.10 -0.04 2.34 2.40 2roeA10 GLU 43 HG3 -0.00 0.05 0.03 -0.04 2.34 2.37 2roeA10 GLY 44 H -0.00 0.03 -0.17 -0.55 8.43 7.74 2roeA10 GLY 44 HA2 -0.00 0.16 0.83 -0.51 4.01 4.48 2roeA10 GLY 44 HA3 -0.00 -0.05 0.56 -0.51 4.01 4.01 2roeA10 THR 45 H -0.00 0.45 0.28 -0.55 8.28 8.46 2roeA10 THR 45 HA -0.00 0.17 0.62 -0.75 4.39 4.42 2roeA10 THR 45 HB 0.00 -0.01 0.16 -0.04 4.32 4.43 2roeA10 THR 45 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 2roeA10 ALA 46 H 0.00 -0.01 -0.43 -0.55 8.40 7.42 2roeA10 ALA 46 HA 0.00 0.12 0.20 -0.75 4.34 3.91 2roeA10 ALA 46 HB3 0.00 -0.02 -0.26 -0.04 1.41 1.09 2roeA10 ASP 47 H 0.00 0.11 0.08 -0.55 8.40 8.05 2roeA10 ASP 47 HA 0.00 0.23 0.62 -0.75 4.63 4.73 2roeA10 ASP 47 HB2 0.00 -0.01 0.09 -0.04 2.71 2.75 2roeA10 ASP 47 HB3 0.00 -0.15 -0.02 -0.04 2.70 2.49 2roeA10 PRO 48 HA 0.00 0.12 0.31 -0.51 4.44 4.37 2roeA10 PRO 48 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 2roeA10 PRO 48 HB3 0.00 0.11 0.12 -0.04 2.02 2.21 2roeA10 PRO 48 HG2 0.00 -0.02 0.16 -0.04 2.03 2.14 2roeA10 PRO 48 HG3 0.00 0.10 0.12 -0.04 2.03 2.22 2roeA10 PRO 48 HD2 0.00 0.11 0.25 -0.04 3.68 4.00 2roeA10 PRO 48 HD3 0.00 0.28 0.22 -0.04 3.65 4.11 2roeA10 LYS 49 H 0.00 0.22 -0.02 -0.55 8.42 8.07 2roeA10 LYS 49 HA 0.01 0.07 0.35 -0.75 4.32 3.99 2roeA10 LYS 49 HB2 0.00 0.07 0.06 -0.04 1.87 1.96 2roeA10 LYS 49 HB3 0.00 0.03 0.11 -0.04 1.79 1.90 2roeA10 LYS 49 HG2 0.00 -0.10 0.01 -0.04 1.46 1.34 2roeA10 LYS 49 HG3 0.00 0.07 -0.16 -0.04 1.46 1.34 2roeA10 LYS 49 HD2 0.00 0.03 -0.01 -0.04 1.69 1.68 2roeA10 LYS 49 HD3 0.00 0.01 0.03 -0.04 1.68 1.67 2roeA10 LYS 49 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 2roeA10 LYS 49 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 2roeA10 ALA 50 H 0.00 0.09 -0.57 -0.55 8.40 7.37 2roeA10 ALA 50 HA 0.01 0.13 0.54 -0.75 4.34 4.26 2roeA10 ALA 50 HB3 0.00 0.04 0.02 -0.04 1.41 1.43 2roeA10 LEU 51 H 0.01 0.24 -0.25 -0.55 8.37 7.82 2roeA10 LEU 51 HA 0.01 0.13 0.54 -0.75 4.35 4.28 2roeA10 LEU 51 HB2 0.01 -0.00 0.13 -0.04 1.64 1.73 2roeA10 LEU 51 HB3 0.01 -0.02 -0.15 -0.04 1.64 1.44 2roeA10 LEU 51 HG 0.00 0.07 -0.19 -0.04 1.64 1.48 2roeA10 LEU 51 HD13 0.00 -0.03 -0.40 -0.04 0.93 0.46 2roeA10 LEU 51 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.71 2roeA10 VAL 52 H 0.01 0.67 0.10 -0.55 8.24 8.47 2roeA10 VAL 52 HA 0.02 0.01 0.23 -0.75 4.13 3.63 2roeA10 VAL 52 HB 0.01 -0.01 0.01 -0.04 2.12 2.09 2roeA10 VAL 52 HG13 0.01 0.02 -0.00 -0.04 0.97 0.96 2roeA10 VAL 52 HG23 0.02 -0.02 -0.24 -0.04 0.95 0.66 2roeA10 GLN 53 H 0.01 0.27 -0.48 -0.55 8.47 7.73 2roeA10 GLN 53 HA 0.02 0.02 0.27 -0.75 4.36 3.91 2roeA10 GLN 53 HB2 0.01 0.15 0.11 -0.04 2.15 2.38 2roeA10 GLN 53 HB3 0.01 0.13 -0.01 -0.04 2.02 2.11 2roeA10 GLN 53 HG2 0.01 0.01 -0.01 -0.04 2.40 2.36 2roeA10 GLN 53 HG3 0.01 0.01 -0.15 -0.04 2.39 2.21 2roeA10 GLN 53 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 2roeA10 GLN 53 HE22 0.01 0.03 0.01 -0.04 7.69 7.69 2roeA10 ALA 54 H 0.02 0.34 -0.38 -0.55 8.40 7.82 2roeA10 ALA 54 HA 0.02 0.04 0.36 -0.75 4.34 4.00 2roeA10 ALA 54 HB3 0.02 0.06 -0.01 -0.04 1.41 1.44 2roeA10 VAL 55 H 0.04 0.38 -0.62 -0.55 8.24 7.48 2roeA10 VAL 55 HA 0.12 0.10 0.68 -0.75 4.13 4.27 2roeA10 VAL 55 HB 0.06 0.08 -0.02 -0.04 2.12 2.19 2roeA10 VAL 55 HG13 0.10 -0.03 -0.19 -0.04 0.97 0.81 2roeA10 VAL 55 HG23 0.03 0.04 -0.21 -0.04 0.95 0.77 2roeA10 GLU 56 H 0.04 0.52 0.08 -0.55 8.60 8.69 2roeA10 GLU 56 HA 0.04 0.36 0.38 -0.75 4.29 4.31 2roeA10 GLU 56 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 2roeA10 GLU 56 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 2roeA10 GLU 56 HG2 0.03 -0.07 0.10 -0.04 2.34 2.36 2roeA10 GLU 56 HG3 0.03 0.07 -0.00 -0.04 2.34 2.40 2roeA10 GLU 57 H 0.02 0.44 -0.31 -0.55 8.60 8.21 2roeA10 GLU 57 HA -0.01 0.04 0.37 -0.75 4.29 3.93 2roeA10 GLU 57 HB2 0.02 0.05 0.02 -0.04 2.09 2.13 2roeA10 GLU 57 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.90 2roeA10 GLU 57 HG2 0.01 -0.00 0.00 -0.04 2.34 2.30 2roeA10 GLU 57 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.19 2roeA10 GLU 58 H 0.03 0.27 -0.61 -0.55 8.60 7.75 2roeA10 GLU 58 HA -0.04 0.08 0.49 -0.75 4.29 4.06 2roeA10 GLU 58 HB2 0.21 0.15 0.08 -0.04 2.09 2.49 2roeA10 GLU 58 HB3 0.08 -0.09 0.04 -0.04 1.99 1.97 2roeA10 GLU 58 HG2 0.07 0.10 -0.04 -0.04 2.34 2.43 2roeA10 GLU 58 HG3 0.17 -0.06 -0.05 -0.04 2.34 2.35 2roeA10 GLY 59 H -0.10 0.42 -0.46 -0.55 8.43 7.75 2roeA10 GLY 59 HA2 -0.13 0.04 0.30 -0.51 4.01 3.72 2roeA10 GLY 59 HA3 -0.28 0.07 0.71 -0.51 4.01 4.00 2roeA10 TYR 60 H -0.18 0.13 -0.12 -0.55 8.29 7.57 2roeA10 TYR 60 HA 0.01 0.15 0.69 -0.75 4.56 4.65 2roeA10 TYR 60 HB2 0.01 0.01 -0.15 -0.04 3.06 2.88 2roeA10 TYR 60 HB3 0.01 0.03 0.00 -0.04 2.98 2.98 2roeA10 TYR 60 HD2 0.01 0.06 -0.10 -0.04 7.15 7.08 2roeA10 TYR 60 HE2 0.02 0.01 -0.09 -0.04 6.85 6.76 2roeA10 LYS 61 H 0.15 0.48 0.30 -0.55 8.42 8.80 2roeA10 LYS 61 HA 0.05 0.16 0.87 -0.75 4.32 4.65 2roeA10 LYS 61 HB2 0.05 -0.05 0.15 -0.04 1.87 1.98 2roeA10 LYS 61 HB3 0.03 0.01 0.05 -0.04 1.79 1.84 2roeA10 LYS 61 HG2 0.03 0.06 -0.05 -0.04 1.46 1.45 2roeA10 LYS 61 HG3 0.04 0.03 -0.18 -0.04 1.46 1.31 2roeA10 LYS 61 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 2roeA10 LYS 61 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 2roeA10 LYS 61 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2roeA10 LYS 61 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 2roeA10 ALA 62 H 0.04 0.24 0.17 -0.55 8.40 8.30 2roeA10 ALA 62 HA 0.03 0.37 0.95 -0.75 4.34 4.94 2roeA10 ALA 62 HB3 0.04 -0.01 -0.08 -0.04 1.41 1.32 2roeA10 GLU 63 H 0.01 0.55 0.31 -0.55 8.60 8.92 2roeA10 GLU 63 HA 0.01 0.04 0.65 -0.75 4.29 4.24 2roeA10 GLU 63 HB2 0.01 0.06 0.03 -0.04 2.09 2.14 2roeA10 GLU 63 HB3 0.01 0.10 -0.14 -0.04 1.99 1.92 2roeA10 GLU 63 HG2 0.01 0.04 -0.02 -0.04 2.34 2.32 2roeA10 GLU 63 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.19 2roeA10 VAL 64 H 0.01 0.14 0.17 -0.55 8.24 8.01 2roeA10 VAL 64 HA 0.00 0.14 0.77 -0.75 4.13 4.28 2roeA10 VAL 64 HB 0.00 -0.05 0.13 -0.04 2.12 2.17 2roeA10 VAL 64 HG13 0.00 0.01 0.07 -0.04 0.97 1.01 2roeA10 VAL 64 HG23 0.00 -0.01 0.12 -0.04 0.95 1.01 2roeA10 LEU 65 H 0.00 0.27 -0.00 -0.55 8.37 8.09 2roeA10 LEU 65 HA 0.00 0.22 0.73 -0.75 4.35 4.55 2roeA10 LEU 65 HB2 -0.00 -0.05 -0.02 -0.04 1.64 1.53 2roeA10 LEU 65 HB3 -0.00 0.03 0.14 -0.04 1.64 1.77 2roeA10 LEU 65 HG 0.00 -0.01 -0.15 -0.04 1.64 1.43 2roeA10 LEU 65 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 2roeA10 LEU 65 HD23 0.00 0.03 -0.12 -0.04 0.89 0.76 2roeA10 ALA 66 H 0.00 -0.00 -0.48 -0.55 8.40 7.37 2roeA10 ALA 66 HA -0.00 0.13 0.33 -0.75 4.34 4.04 2roeA10 ALA 66 HB3 0.00 0.02 0.07 -0.04 1.41 1.46