============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 21 1.000 -4.520 -1.723 1.147 -99.200 -91.000 TYR 26 0.840 0.932 -7.092 -10.920 -99.200 -91.000 PHE 27 1.000 -2.078 -4.810 -2.814 -99.200 -91.000 TYR 30 0.840 12.877 -1.952 1.034 -99.200 -91.000 HIS 48 0.900 -19.376 -9.130 -4.863 -99.200 -91.000 TYR 65 0.840 6.566 2.445 8.419 -99.200 -91.000 PHE 76 1.000 -8.882 5.071 7.251 -99.200 -91.000 TYR 87 0.840 4.912 7.659 5.829 -99.200 -91.000 PHE 89 1.000 2.203 7.132 -5.514 -99.200 -91.000 PHE 101 1.000 9.222 5.166 4.859 -99.200 -91.000 PHE 112 1.000 -7.711 7.267 3.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rduA19 MET 1 HA 0.13 -0.10 0.21 -0.75 4.52 4.01 1rduA19 MET 1 HB2 0.06 -0.04 -0.04 -0.04 2.15 2.09 1rduA19 MET 1 HB3 0.07 0.00 0.05 -0.04 2.03 2.11 1rduA19 MET 1 HG2 0.05 0.02 0.13 -0.04 2.63 2.79 1rduA19 MET 1 HG3 0.04 -0.02 0.02 -0.04 2.56 2.56 1rduA19 MET 1 HE3 0.02 -0.00 0.01 -0.04 2.10 2.08 1rduA19 ALA 2 H 0.16 0.15 0.16 -0.55 8.40 8.32 1rduA19 ALA 2 HA 0.07 0.12 0.61 -0.75 4.34 4.38 1rduA19 ALA 2 HB3 0.20 0.06 -0.06 -0.04 1.41 1.56 1rduA19 ARG 3 H 0.07 0.37 0.28 -0.55 8.46 8.63 1rduA19 ARG 3 HA 0.06 0.17 1.04 -0.75 4.34 4.86 1rduA19 ARG 3 HB2 0.03 0.17 -0.13 -0.04 1.90 1.93 1rduA19 ARG 3 HB3 0.03 0.05 -0.03 -0.04 1.80 1.81 1rduA19 ARG 3 HG2 -0.00 -0.05 -0.12 -0.04 1.67 1.46 1rduA19 ARG 3 HG3 0.01 -0.20 -0.02 -0.04 1.67 1.42 1rduA19 ARG 3 HD2 -0.01 -0.15 -0.07 -0.04 3.22 2.95 1rduA19 ARG 3 HD3 0.00 0.13 -0.10 -0.04 3.22 3.21 1rduA19 VAL 4 H 0.07 0.57 0.28 -0.55 8.24 8.61 1rduA19 VAL 4 HA 0.05 0.11 0.57 -0.75 4.13 4.10 1rduA19 VAL 4 HB -0.13 0.06 -0.12 -0.04 2.12 1.89 1rduA19 VAL 4 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.74 1rduA19 VAL 4 HG23 -0.53 -0.01 -0.10 -0.04 0.95 0.27 1rduA19 ALA 5 H -0.05 0.15 0.02 -0.55 8.40 7.97 1rduA19 ALA 5 HA 0.04 0.32 0.77 -0.75 4.34 4.72 1rduA19 ALA 5 HB3 -0.04 0.03 0.02 -0.04 1.41 1.37 1rduA19 ILE 6 H 0.10 0.58 0.28 -0.55 8.25 8.66 1rduA19 ILE 6 HA -0.02 0.28 0.73 -0.75 4.18 4.42 1rduA19 ILE 6 HB -0.00 -0.09 0.10 -0.04 1.89 1.86 1rduA19 ILE 6 HG12 -0.08 -0.00 -0.07 -0.04 1.49 1.29 1rduA19 ILE 6 HG13 -0.09 0.12 -0.21 -0.04 1.21 0.99 1rduA19 ILE 6 HG23 -0.15 0.02 -0.01 -0.04 0.93 0.75 1rduA19 ILE 6 HD13 -0.00 -0.00 -0.27 -0.04 0.88 0.57 1rduA19 PRO 7 HA 0.17 0.16 0.86 -0.51 4.44 5.12 1rduA19 PRO 7 HB2 0.12 0.06 0.20 -0.04 2.28 2.61 1rduA19 PRO 7 HB3 0.50 0.03 0.19 -0.04 2.02 2.69 1rduA19 PRO 7 HG2 -0.01 0.05 0.27 -0.04 2.03 2.30 1rduA19 PRO 7 HG3 0.15 -0.02 0.10 -0.04 2.03 2.22 1rduA19 PRO 7 HD2 -0.12 0.04 0.33 -0.04 3.68 3.89 1rduA19 PRO 7 HD3 0.05 0.20 0.21 -0.04 3.65 4.06 1rduA19 SER 8 H -0.03 0.72 0.49 -0.55 8.46 9.09 1rduA19 SER 8 HA -0.05 0.19 0.88 -0.75 4.49 4.76 1rduA19 SER 8 HB2 -0.01 -0.02 0.02 -0.04 3.95 3.89 1rduA19 SER 8 HB3 0.03 0.05 0.09 -0.04 3.93 4.05 1rduA19 VAL 9 H -0.01 0.57 0.24 -0.55 8.24 8.48 1rduA19 VAL 9 HA 0.22 0.11 0.67 -0.75 4.13 4.37 1rduA19 VAL 9 HB 0.07 0.02 0.21 -0.04 2.12 2.38 1rduA19 VAL 9 HG13 0.03 0.03 -0.13 -0.04 0.97 0.85 1rduA19 VAL 9 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1rduA19 GLY 10 H -0.17 0.24 0.03 -0.55 8.43 7.99 1rduA19 GLY 10 HA2 -1.20 0.14 0.19 -0.51 4.01 2.63 1rduA19 GLY 10 HA3 -0.36 0.04 0.52 -0.51 4.01 3.71 1rduA19 LYS 11 H -0.51 0.21 0.07 -0.55 8.42 7.64 1rduA19 LYS 11 HA -0.19 0.16 0.44 -0.75 4.32 3.97 1rduA19 LYS 11 HB2 -0.13 0.01 0.12 -0.04 1.87 1.83 1rduA19 LYS 11 HB3 -0.05 0.05 0.16 -0.04 1.79 1.91 1rduA19 LYS 11 HG2 0.05 0.04 -0.11 -0.04 1.46 1.40 1rduA19 LYS 11 HG3 -0.27 -0.03 -0.01 -0.04 1.46 1.11 1rduA19 LYS 11 HD2 0.11 0.01 -0.01 -0.04 1.69 1.77 1rduA19 LYS 11 HD3 0.04 0.01 0.02 -0.04 1.68 1.70 1rduA19 LYS 11 HE2 0.17 0.02 -0.10 -0.04 2.99 3.05 1rduA19 LYS 11 HE3 0.30 -0.01 -0.06 -0.04 2.99 3.19 1rduA19 ASP 12 H -0.15 0.23 -0.51 -0.55 8.40 7.43 1rduA19 ASP 12 HA -0.04 0.25 0.82 -0.75 4.63 4.91 1rduA19 ASP 12 HB2 -0.09 -0.02 -0.28 -0.04 2.71 2.28 1rduA19 ASP 12 HB3 -0.05 -0.17 -0.22 -0.04 2.70 2.22 1rduA19 LEU 13 H -0.02 0.25 0.12 -0.55 8.37 8.18 1rduA19 LEU 13 HA -0.01 0.14 0.38 -0.75 4.35 4.11 1rduA19 LEU 13 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 1rduA19 LEU 13 HB3 0.00 0.04 0.02 -0.04 1.64 1.67 1rduA19 LEU 13 HG 0.03 0.08 -0.02 -0.04 1.64 1.69 1rduA19 LEU 13 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1rduA19 LEU 13 HD23 0.05 0.02 -0.10 -0.04 0.89 0.82 1rduA19 SER 14 H -0.02 0.06 -0.29 -0.55 8.46 7.66 1rduA19 SER 14 HA -0.01 0.08 0.76 -0.75 4.49 4.56 1rduA19 SER 14 HB2 -0.01 0.01 -0.05 -0.04 3.95 3.85 1rduA19 SER 14 HB3 -0.02 0.02 0.08 -0.04 3.93 3.98 1rduA19 SER 15 H -0.04 0.34 -0.36 -0.55 8.46 7.84 1rduA19 SER 15 HA -0.05 0.23 0.81 -0.75 4.49 4.73 1rduA19 SER 15 HB2 -0.09 0.14 0.01 -0.04 3.95 3.98 1rduA19 SER 15 HB3 -0.11 0.02 -0.04 -0.04 3.93 3.76 1rduA19 MET 16 H -0.02 0.16 0.08 -0.55 8.47 8.14 1rduA19 MET 16 HA 0.02 0.06 0.67 -0.75 4.52 4.53 1rduA19 MET 16 HB2 0.01 -0.03 0.14 -0.04 2.15 2.23 1rduA19 MET 16 HB3 0.04 0.25 0.06 -0.04 2.03 2.34 1rduA19 MET 16 HG2 0.04 -0.03 -0.03 -0.04 2.63 2.57 1rduA19 MET 16 HG3 0.02 -0.01 0.02 -0.04 2.56 2.55 1rduA19 MET 16 HE3 0.11 0.07 0.07 -0.04 2.10 2.30 1rduA19 VAL 17 H 0.04 0.55 0.36 -0.55 8.24 8.64 1rduA19 VAL 17 HA -0.13 0.17 0.86 -0.75 4.13 4.27 1rduA19 VAL 17 HB -0.47 0.02 -0.08 -0.04 2.12 1.55 1rduA19 VAL 17 HG13 -1.13 0.03 0.01 -0.04 0.97 -0.16 1rduA19 VAL 17 HG23 -0.20 -0.07 -0.41 -0.04 0.95 0.24 1rduA19 SER 18 H -0.13 0.75 0.35 -0.55 8.46 8.88 1rduA19 SER 18 HA 0.08 0.12 0.79 -0.75 4.49 4.72 1rduA19 SER 18 HB2 -0.00 -0.03 -0.31 -0.04 3.95 3.57 1rduA19 SER 18 HB3 0.03 0.05 -0.03 -0.04 3.93 3.94 1rduA19 ASP 19 H 0.12 0.19 0.10 -0.55 8.40 8.26 1rduA19 ASP 19 HA 0.26 0.02 0.05 -0.75 4.63 4.20 1rduA19 ASP 19 HB2 0.11 0.01 0.15 -0.04 2.71 2.93 1rduA19 ASP 19 HB3 0.11 0.05 0.15 -0.04 2.70 2.96 1rduA19 ARG 20 H 0.13 0.38 -0.68 -0.55 8.46 7.74 1rduA19 ARG 20 HA 0.17 0.14 0.30 -0.75 4.34 4.20 1rduA19 ARG 20 HB2 0.08 0.11 -0.31 -0.04 1.90 1.73 1rduA19 ARG 20 HB3 0.09 -0.17 -0.36 -0.04 1.80 1.31 1rduA19 ARG 20 HG2 0.08 0.13 -0.13 -0.04 1.67 1.71 1rduA19 ARG 20 HG3 0.09 -0.14 -0.64 -0.04 1.67 0.94 1rduA19 ARG 20 HD2 0.04 0.07 -0.11 -0.04 3.22 3.18 1rduA19 ARG 20 HD3 0.04 0.00 -0.08 -0.04 3.22 3.14 1rduA19 PHE 21 H 0.32 0.25 -0.10 -0.55 8.34 8.25 1rduA19 PHE 21 HA 0.21 0.17 0.56 -0.75 4.62 4.81 1rduA19 PHE 21 HB2 0.12 0.20 0.15 -0.04 3.15 3.58 1rduA19 PHE 21 HB3 0.07 -0.35 0.25 -0.04 3.06 2.99 1rduA19 PHE 21 HD2 0.12 -0.05 -0.06 -0.04 7.28 7.26 1rduA19 PHE 21 HE2 -0.35 0.01 -0.13 -0.04 7.38 6.87 1rduA19 PHE 21 HZ -0.20 0.02 -0.16 -0.04 7.32 6.93 1rduA19 ALA 22 H 0.10 -0.21 0.05 -0.55 8.40 7.80 1rduA19 ALA 22 HA -0.51 0.05 0.07 -0.75 4.34 3.21 1rduA19 ALA 22 HB3 -0.13 0.03 -0.05 -0.04 1.41 1.21 1rduA19 ARG 23 H 0.06 0.05 -1.06 -0.55 8.46 6.96 1rduA19 ARG 23 HA -0.02 0.20 0.60 -0.75 4.34 4.37 1rduA19 ARG 23 HB2 0.02 -0.14 -0.07 -0.04 1.90 1.67 1rduA19 ARG 23 HB3 0.01 -0.01 0.17 -0.04 1.80 1.92 1rduA19 ARG 23 HG2 -0.01 0.10 -0.11 -0.04 1.67 1.60 1rduA19 ARG 23 HG3 -0.00 -0.06 -0.03 -0.04 1.67 1.54 1rduA19 ARG 23 HD2 -0.02 0.16 0.13 -0.04 3.22 3.45 1rduA19 ARG 23 HD3 -0.01 -0.06 -0.05 -0.04 3.22 3.05 1rduA19 ALA 24 H 0.02 0.15 0.02 -0.55 8.40 8.05 1rduA19 ALA 24 HA -0.06 0.19 1.03 -0.75 4.34 4.74 1rduA19 ALA 24 HB3 -0.27 0.03 0.21 -0.04 1.41 1.33 1rduA19 GLU 25 H -0.20 0.38 0.32 -0.55 8.60 8.56 1rduA19 GLU 25 HA -0.34 0.35 0.94 -0.75 4.29 4.49 1rduA19 GLU 25 HB2 0.01 -0.00 0.18 -0.04 2.09 2.24 1rduA19 GLU 25 HB3 -0.42 -0.08 -0.02 -0.04 1.99 1.43 1rduA19 GLU 25 HG2 -0.16 0.07 -0.02 -0.04 2.34 2.19 1rduA19 GLU 25 HG3 -0.08 0.02 -0.26 -0.04 2.34 1.98 1rduA19 TYR 26 H -0.24 0.40 0.31 -0.55 8.29 8.22 1rduA19 TYR 26 HA -0.16 0.22 0.88 -0.75 4.56 4.75 1rduA19 TYR 26 HB2 -0.10 -0.17 -0.07 -0.04 3.06 2.68 1rduA19 TYR 26 HB3 -0.05 0.09 -0.07 -0.04 2.98 2.90 1rduA19 TYR 26 HD2 -0.06 0.02 -0.25 -0.04 7.15 6.81 1rduA19 TYR 26 HE2 -0.03 0.06 -0.18 -0.04 6.85 6.66 1rduA19 PHE 27 H 0.15 0.70 0.16 -0.55 8.34 8.81 1rduA19 PHE 27 HA 0.09 0.28 1.11 -0.75 4.62 5.34 1rduA19 PHE 27 HB2 0.06 -0.05 0.05 -0.04 3.15 3.17 1rduA19 PHE 27 HB3 0.09 0.04 -0.01 -0.04 3.06 3.14 1rduA19 PHE 27 HD2 0.08 0.03 -0.13 -0.04 7.28 7.21 1rduA19 PHE 27 HE2 0.13 0.00 -0.04 -0.04 7.38 7.42 1rduA19 PHE 27 HZ -0.12 0.15 -0.01 -0.04 7.32 7.30 1rduA19 ILE 28 H 0.17 0.53 0.31 -0.55 8.25 8.71 1rduA19 ILE 28 HA 0.10 0.30 0.90 -0.75 4.18 4.73 1rduA19 ILE 28 HB 0.06 -0.04 0.14 -0.04 1.89 2.01 1rduA19 ILE 28 HG12 0.05 -0.00 0.01 -0.04 1.49 1.51 1rduA19 ILE 28 HG13 0.01 -0.01 -0.05 -0.04 1.21 1.13 1rduA19 ILE 28 HG23 0.07 -0.00 -0.15 -0.04 0.93 0.81 1rduA19 ILE 28 HD13 0.05 0.02 -0.15 -0.04 0.88 0.76 1rduA19 ILE 29 H 0.09 0.55 0.31 -0.55 8.25 8.65 1rduA19 ILE 29 HA 0.07 0.31 0.92 -0.75 4.18 4.73 1rduA19 ILE 29 HB 0.06 -0.06 0.17 -0.04 1.89 2.02 1rduA19 ILE 29 HG12 0.04 0.15 0.07 -0.04 1.49 1.71 1rduA19 ILE 29 HG13 0.10 -0.10 -0.36 -0.04 1.21 0.81 1rduA19 ILE 29 HG23 0.03 0.01 -0.08 -0.04 0.93 0.84 1rduA19 ILE 29 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 1rduA19 TYR 30 H 0.13 0.29 0.01 -0.55 8.29 8.18 1rduA19 TYR 30 HA 0.01 0.29 0.91 -0.75 4.56 5.01 1rduA19 TYR 30 HB2 -0.01 -0.04 -0.09 -0.04 3.06 2.88 1rduA19 TYR 30 HB3 -0.03 -0.05 0.02 -0.04 2.98 2.87 1rduA19 TYR 30 HD2 0.00 -0.06 -0.26 -0.04 7.15 6.80 1rduA19 TYR 30 HE2 0.02 0.04 -0.11 -0.04 6.85 6.76 1rduA19 ASP 31 H -0.36 0.84 0.22 -0.55 8.40 8.54 1rduA19 ASP 31 HA -0.06 0.16 0.76 -0.75 4.63 4.74 1rduA19 ASP 31 HB2 -0.11 0.12 0.01 -0.04 2.71 2.70 1rduA19 ASP 31 HB3 -0.21 -0.24 0.18 -0.04 2.70 2.39 1rduA19 THR 32 H 0.02 0.69 0.25 -0.55 8.28 8.69 1rduA19 THR 32 HA 0.03 0.08 0.57 -0.75 4.39 4.32 1rduA19 THR 32 HB 0.15 0.03 0.19 -0.04 4.32 4.65 1rduA19 THR 32 HG23 0.29 0.02 -0.04 -0.04 1.22 1.45 1rduA19 GLU 33 H -0.06 -0.04 -0.65 -0.55 8.60 7.30 1rduA19 GLU 33 HA 0.00 0.27 0.63 -0.75 4.29 4.44 1rduA19 GLU 33 HB2 -0.03 -0.07 0.01 -0.04 2.09 1.96 1rduA19 GLU 33 HB3 -0.01 0.06 -0.04 -0.04 1.99 1.96 1rduA19 GLU 33 HG2 0.02 0.07 -0.16 -0.04 2.34 2.23 1rduA19 GLU 33 HG3 0.01 -0.05 -0.15 -0.04 2.34 2.11 1rduA19 SER 34 H -0.08 -0.02 -0.00 -0.55 8.46 7.81 1rduA19 SER 34 HA -0.03 0.30 0.42 -0.75 4.49 4.43 1rduA19 SER 34 HB2 -0.03 0.02 -0.07 -0.04 3.95 3.83 1rduA19 SER 34 HB3 -0.05 -0.05 0.12 -0.04 3.93 3.91 1rduA19 GLY 35 H -0.16 0.09 -0.16 -0.55 8.43 7.65 1rduA19 GLY 35 HA2 -0.63 0.11 0.33 -0.51 4.01 3.30 1rduA19 GLY 35 HA3 -0.05 0.01 0.24 -0.51 4.01 3.69 1rduA19 ASN 36 H -0.32 -0.03 -0.22 -0.55 8.53 7.42 1rduA19 ASN 36 HA -0.10 0.16 0.68 -0.75 4.76 4.75 1rduA19 ASN 36 HB2 -0.08 0.12 0.01 -0.04 2.88 2.89 1rduA19 ASN 36 HB3 -0.11 -0.11 0.01 -0.04 2.79 2.54 1rduA19 ASN 36 HD21 -0.04 -0.06 -0.10 -0.04 7.03 6.78 1rduA19 ASN 36 HD22 -0.02 0.06 -0.03 -0.04 7.74 7.71 1rduA19 VAL 37 H -0.03 0.23 0.24 -0.55 8.24 8.13 1rduA19 VAL 37 HA -0.00 0.38 1.14 -0.75 4.13 4.89 1rduA19 VAL 37 HB 0.06 -0.04 -0.10 -0.04 2.12 2.00 1rduA19 VAL 37 HG13 0.14 -0.02 -0.10 -0.04 0.97 0.96 1rduA19 VAL 37 HG23 0.14 0.02 -0.19 -0.04 0.95 0.88 1rduA19 GLU 38 H 0.05 0.51 0.38 -0.55 8.60 8.99 1rduA19 GLU 38 HA 0.03 0.14 0.60 -0.75 4.29 4.31 1rduA19 GLU 38 HB2 0.04 0.00 0.04 -0.04 2.09 2.13 1rduA19 GLU 38 HB3 0.02 0.07 -0.02 -0.04 1.99 2.02 1rduA19 GLU 38 HG2 0.03 0.07 0.09 -0.04 2.34 2.49 1rduA19 GLU 38 HG3 0.06 -0.03 -0.10 -0.04 2.34 2.22 1rduA19 VAL 39 H 0.05 0.24 0.09 -0.55 8.24 8.07 1rduA19 VAL 39 HA 0.10 0.17 0.85 -0.75 4.13 4.49 1rduA19 VAL 39 HB 0.07 0.00 0.12 -0.04 2.12 2.27 1rduA19 VAL 39 HG13 0.13 -0.01 -0.21 -0.04 0.97 0.84 1rduA19 VAL 39 HG23 0.03 0.03 -0.17 -0.04 0.95 0.80 1rduA19 VAL 40 H 0.15 0.69 0.21 -0.55 8.24 8.73 1rduA19 VAL 40 HA 0.09 0.13 0.79 -0.75 4.13 4.39 1rduA19 VAL 40 HB 0.23 0.16 0.21 -0.04 2.12 2.68 1rduA19 VAL 40 HG13 0.23 -0.01 -0.25 -0.04 0.97 0.90 1rduA19 VAL 40 HG23 0.09 0.01 -0.05 -0.04 0.95 0.96 1rduA19 GLU 41 H 0.06 0.25 0.08 -0.55 8.60 8.44 1rduA19 GLU 41 HA -0.14 0.15 0.80 -0.75 4.29 4.36 1rduA19 GLU 41 HB2 0.09 0.01 -0.02 -0.04 2.09 2.12 1rduA19 GLU 41 HB3 0.01 -0.00 0.18 -0.04 1.99 2.14 1rduA19 GLU 41 HG2 -0.14 0.00 -0.21 -0.04 2.34 1.96 1rduA19 GLU 41 HG3 -0.15 0.01 -0.03 -0.04 2.34 2.13 1rduA19 ASN 42 H -0.31 0.76 0.03 -0.55 8.53 8.46 1rduA19 ASN 42 HA -0.02 0.10 0.82 -0.75 4.76 4.90 1rduA19 ASN 42 HB2 0.23 -0.06 -0.39 -0.04 2.88 2.62 1rduA19 ASN 42 HB3 0.03 0.01 -0.13 -0.04 2.79 2.66 1rduA19 ASN 42 HD21 0.09 0.06 -0.11 -0.04 7.03 7.02 1rduA19 ASN 42 HD22 0.06 -0.03 -0.16 -0.04 7.74 7.56 1rduA19 THR 43 H -0.08 0.17 -0.01 -0.55 8.28 7.82 1rduA19 THR 43 HA -0.16 0.23 0.47 -0.75 4.39 4.18 1rduA19 THR 43 HB -0.09 0.03 0.08 -0.04 4.32 4.30 1rduA19 THR 43 HG23 -0.19 0.01 -0.18 -0.04 1.22 0.81 1rduA19 ILE 44 H -0.07 0.36 -0.07 -0.55 8.25 7.93 1rduA19 ILE 44 HA -0.02 -0.02 0.45 -0.75 4.18 3.83 1rduA19 ILE 44 HB -0.02 0.05 0.11 -0.04 1.89 2.00 1rduA19 ILE 44 HG12 -0.04 0.04 0.21 -0.04 1.49 1.66 1rduA19 ILE 44 HG13 -0.02 0.27 0.15 -0.04 1.21 1.57 1rduA19 ILE 44 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.81 1rduA19 ILE 44 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 1rduA19 ALA 45 H -0.01 0.11 0.19 -0.55 8.40 8.16 1rduA19 ALA 45 HA -0.02 0.19 0.79 -0.75 4.34 4.55 1rduA19 ALA 45 HB3 -0.02 0.01 0.00 -0.04 1.41 1.37 1rduA19 ASP 46 H 0.01 0.34 0.11 -0.55 8.40 8.31 1rduA19 ASP 46 HA -0.03 0.12 0.57 -0.75 4.63 4.53 1rduA19 ASP 46 HB2 -0.02 -0.05 0.09 -0.04 2.71 2.69 1rduA19 ASP 46 HB3 0.05 0.09 -0.21 -0.04 2.70 2.59 1rduA19 ALA 47 H -0.05 0.16 0.01 -0.55 8.40 7.97 1rduA19 ALA 47 HA 0.03 0.21 0.76 -0.75 4.34 4.59 1rduA19 ALA 47 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1rduA19 HIS 48 H 0.24 0.34 0.02 -0.55 8.41 8.47 1rduA19 HIS 48 HA -0.01 0.07 0.33 -0.75 4.63 4.27 1rduA19 HIS 48 HB2 -0.01 -0.08 0.16 -0.04 3.26 3.29 1rduA19 HIS 48 HB3 -0.01 0.13 0.06 -0.04 3.20 3.34 1rduA19 HIS 48 HD2 -0.01 0.00 -0.02 -0.04 6.97 6.90 1rduA19 HIS 48 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.67 1rduA19 GLY 49 H 0.00 0.05 0.08 -0.55 8.43 8.02 1rduA19 GLY 49 HA2 -0.11 -0.07 0.39 -0.51 4.01 3.72 1rduA19 GLY 49 HA3 -0.20 0.16 0.41 -0.51 4.01 3.86 1rduA19 THR 50 H -0.06 0.04 0.14 -0.55 8.28 7.86 1rduA19 THR 50 HA -0.02 0.06 0.50 -0.75 4.39 4.17 1rduA19 THR 50 HB -0.03 0.04 0.01 -0.04 4.32 4.30 1rduA19 THR 50 HG23 -0.02 -0.01 0.05 -0.04 1.22 1.21 1rduA19 GLY 51 H -0.02 0.04 0.04 -0.55 8.43 7.94 1rduA19 GLY 51 HA2 -0.02 0.02 0.37 -0.51 4.01 3.87 1rduA19 GLY 51 HA3 -0.03 0.17 0.63 -0.51 4.01 4.28 1rduA19 PRO 52 HA -0.04 0.18 0.35 -0.51 4.44 4.42 1rduA19 PRO 52 HB2 -0.03 -0.23 -0.08 -0.04 2.28 1.89 1rduA19 PRO 52 HB3 -0.02 0.07 0.10 -0.04 2.02 2.14 1rduA19 PRO 52 HG2 -0.02 -0.05 0.05 -0.04 2.03 1.97 1rduA19 PRO 52 HG3 -0.01 0.14 0.06 -0.04 2.03 2.18 1rduA19 PRO 52 HD2 -0.02 0.15 0.20 -0.04 3.68 3.97 1rduA19 PRO 52 HD3 -0.02 0.13 0.18 -0.04 3.65 3.90 1rduA19 LYS 53 H -0.03 0.11 -0.32 -0.55 8.42 7.62 1rduA19 LYS 53 HA -0.03 0.05 0.28 -0.75 4.32 3.87 1rduA19 LYS 53 HB2 -0.04 0.14 0.12 -0.04 1.87 2.05 1rduA19 LYS 53 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 1rduA19 LYS 53 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.35 1rduA19 LYS 53 HG3 -0.03 0.01 -0.20 -0.04 1.46 1.19 1rduA19 LYS 53 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.54 1rduA19 LYS 53 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.57 1rduA19 LYS 53 HE2 -0.04 0.24 -0.12 -0.04 2.99 3.03 1rduA19 LYS 53 HE3 -0.04 -0.01 -0.14 -0.04 2.99 2.76 1rduA19 VAL 54 H -0.09 0.63 0.34 -0.55 8.24 8.58 1rduA19 VAL 54 HA -0.07 0.06 0.25 -0.75 4.13 3.62 1rduA19 VAL 54 HB -0.04 0.05 0.05 -0.04 2.12 2.14 1rduA19 VAL 54 HG13 -0.32 -0.01 0.16 -0.04 0.97 0.76 1rduA19 VAL 54 HG23 -0.83 0.00 -0.18 -0.04 0.95 -0.10 1rduA19 VAL 55 H -0.13 0.24 -0.19 -0.55 8.24 7.61 1rduA19 VAL 55 HA 0.07 0.08 0.25 -0.75 4.13 3.78 1rduA19 VAL 55 HB 0.02 -0.04 0.03 -0.04 2.12 2.09 1rduA19 VAL 55 HG13 0.12 0.02 -0.19 -0.04 0.97 0.87 1rduA19 VAL 55 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 1rduA19 GLN 56 H -0.02 -0.02 -0.34 -0.55 8.47 7.55 1rduA19 GLN 56 HA -0.01 0.06 0.17 -0.75 4.36 3.82 1rduA19 GLN 56 HB2 -0.02 -0.07 0.04 -0.04 2.15 2.06 1rduA19 GLN 56 HB3 -0.01 0.09 -0.04 -0.04 2.02 2.01 1rduA19 GLN 56 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.33 1rduA19 GLN 56 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.34 1rduA19 GLN 56 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1rduA19 GLN 56 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.67 1rduA19 SER 57 H -0.02 0.45 -0.27 -0.55 8.46 8.06 1rduA19 SER 57 HA -0.00 0.03 0.43 -0.75 4.49 4.19 1rduA19 SER 57 HB2 -0.01 0.16 0.11 -0.04 3.95 4.17 1rduA19 SER 57 HB3 0.01 -0.03 -0.14 -0.04 3.93 3.74 1rduA19 LEU 58 H -0.04 0.58 -0.04 -0.55 8.37 8.32 1rduA19 LEU 58 HA -0.01 0.08 0.56 -0.75 4.35 4.23 1rduA19 LEU 58 HB2 -0.03 0.03 0.03 -0.04 1.64 1.63 1rduA19 LEU 58 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.51 1rduA19 LEU 58 HG -0.23 0.16 -0.08 -0.04 1.64 1.45 1rduA19 LEU 58 HD13 -0.57 -0.03 -0.14 -0.04 0.93 0.16 1rduA19 LEU 58 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1rduA19 VAL 59 H -0.01 0.70 0.00 -0.55 8.24 8.39 1rduA19 VAL 59 HA -0.01 0.07 0.41 -0.75 4.13 3.84 1rduA19 VAL 59 HB -0.01 0.11 0.05 -0.04 2.12 2.23 1rduA19 VAL 59 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.85 1rduA19 VAL 59 HG23 -0.00 -0.01 0.00 -0.04 0.95 0.90 1rduA19 SER 60 H -0.01 0.34 -0.45 -0.55 8.46 7.80 1rduA19 SER 60 HA -0.00 -0.00 0.35 -0.75 4.49 4.08 1rduA19 SER 60 HB2 -0.00 0.14 0.17 -0.04 3.95 4.22 1rduA19 SER 60 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.86 1rduA19 LYS 61 H -0.00 0.45 -0.80 -0.55 8.42 7.51 1rduA19 LYS 61 HA 0.00 0.12 0.71 -0.75 4.32 4.40 1rduA19 LYS 61 HB2 0.01 0.15 0.13 -0.04 1.87 2.12 1rduA19 LYS 61 HB3 0.01 -0.09 0.14 -0.04 1.79 1.81 1rduA19 LYS 61 HG2 0.02 -0.09 -0.03 -0.04 1.46 1.32 1rduA19 LYS 61 HG3 0.01 0.07 -0.16 -0.04 1.46 1.34 1rduA19 LYS 61 HD2 0.01 0.02 -0.17 -0.04 1.69 1.51 1rduA19 LYS 61 HD3 0.02 -0.02 0.05 -0.04 1.68 1.68 1rduA19 LYS 61 HE2 0.03 -0.09 -0.05 -0.04 2.99 2.84 1rduA19 LYS 61 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.88 1rduA19 GLY 62 H -0.00 0.41 -0.22 -0.55 8.43 8.08 1rduA19 GLY 62 HA2 -0.01 0.09 0.29 -0.51 4.01 3.88 1rduA19 GLY 62 HA3 -0.00 -0.04 0.25 -0.51 4.01 3.70 1rduA19 VAL 63 H -0.00 0.11 -0.53 -0.55 8.24 7.27 1rduA19 VAL 63 HA 0.03 -0.01 0.32 -0.75 4.13 3.71 1rduA19 VAL 63 HB -0.01 -0.04 -0.15 -0.04 2.12 1.87 1rduA19 VAL 63 HG13 -0.02 -0.07 -0.26 -0.04 0.97 0.58 1rduA19 VAL 63 HG23 0.01 0.01 -0.18 -0.04 0.95 0.75 1rduA19 GLU 64 H 0.04 0.48 0.38 -0.55 8.60 8.95 1rduA19 GLU 64 HA -0.08 0.17 0.74 -0.75 4.29 4.36 1rduA19 GLU 64 HB2 -0.06 -0.06 0.25 -0.04 2.09 2.19 1rduA19 GLU 64 HB3 -0.23 -0.03 0.26 -0.04 1.99 1.95 1rduA19 GLU 64 HG2 -0.06 0.09 -0.13 -0.04 2.34 2.21 1rduA19 GLU 64 HG3 -0.04 0.00 0.02 -0.04 2.34 2.28 1rduA19 TYR 65 H 0.02 0.40 -0.14 -0.55 8.29 8.02 1rduA19 TYR 65 HA -0.02 0.05 0.53 -0.75 4.56 4.36 1rduA19 TYR 65 HB2 -0.11 0.13 -0.12 -0.04 3.06 2.92 1rduA19 TYR 65 HB3 -0.24 -0.15 -0.06 -0.04 2.98 2.49 1rduA19 TYR 65 HD2 -0.02 -0.07 -0.22 -0.04 7.15 6.81 1rduA19 TYR 65 HE2 0.21 0.00 -0.11 -0.04 6.85 6.92 1rduA19 LEU 66 H 0.09 0.13 -0.02 -0.55 8.37 8.03 1rduA19 LEU 66 HA -0.08 -0.09 0.49 -0.75 4.35 3.93 1rduA19 LEU 66 HB2 -0.19 0.13 0.14 -0.04 1.64 1.68 1rduA19 LEU 66 HB3 -0.09 0.14 -0.08 -0.04 1.64 1.57 1rduA19 LEU 66 HG -0.10 -0.06 -0.45 -0.04 1.64 0.99 1rduA19 LEU 66 HD13 -0.18 0.04 -0.25 -0.04 0.93 0.50 1rduA19 LEU 66 HD23 -0.72 -0.02 -0.12 -0.04 0.89 -0.02 1rduA19 ILE 67 H -0.09 0.79 0.30 -0.55 8.25 8.70 1rduA19 ILE 67 HA 0.06 0.11 0.76 -0.75 4.18 4.35 1rduA19 ILE 67 HB -0.10 0.00 0.30 -0.04 1.89 2.05 1rduA19 ILE 67 HG12 -0.25 0.07 -0.08 -0.04 1.49 1.18 1rduA19 ILE 67 HG13 -0.36 -0.13 -0.20 -0.04 1.21 0.49 1rduA19 ILE 67 HG23 0.03 0.01 -0.09 -0.04 0.93 0.84 1rduA19 ILE 67 HD13 -0.31 0.00 -0.18 -0.04 0.88 0.35 1rduA19 ALA 68 H 0.13 0.88 0.23 -0.55 8.40 9.09 1rduA19 ALA 68 HA 0.10 0.06 0.72 -0.75 4.34 4.46 1rduA19 ALA 68 HB3 0.11 0.01 -0.03 -0.04 1.41 1.46 1rduA19 SER 69 H 0.39 0.16 0.13 -0.55 8.46 8.60 1rduA19 SER 69 HA 0.17 -0.06 0.63 -0.75 4.49 4.48 1rduA19 SER 69 HB2 0.12 0.01 0.10 -0.04 3.95 4.14 1rduA19 SER 69 HB3 0.32 0.01 0.11 -0.04 3.93 4.34 1rduA19 ASN 70 H 0.25 0.13 -0.37 -0.55 8.53 7.98 1rduA19 ASN 70 HA 0.41 0.17 0.68 -0.75 4.76 5.26 1rduA19 ASN 70 HB2 0.18 -0.04 -0.22 -0.04 2.88 2.76 1rduA19 ASN 70 HB3 0.20 0.27 0.10 -0.04 2.79 3.31 1rduA19 ASN 70 HD21 0.11 0.01 -0.00 -0.04 7.03 7.11 1rduA19 ASN 70 HD22 0.12 -0.05 0.05 -0.04 7.74 7.82 1rduA19 VAL 71 H 0.22 0.20 0.22 -0.55 8.24 8.33 1rduA19 VAL 71 HA 0.24 0.09 0.97 -0.75 4.13 4.68 1rduA19 VAL 71 HB -0.49 0.16 0.01 -0.04 2.12 1.76 1rduA19 VAL 71 HG13 -0.53 0.01 0.04 -0.04 0.97 0.46 1rduA19 VAL 71 HG23 0.22 -0.01 0.07 -0.04 0.95 1.19 1rduA19 GLY 72 H 0.09 0.13 0.16 -0.55 8.43 8.27 1rduA19 GLY 72 HA2 0.04 0.31 0.69 -0.51 4.01 4.55 1rduA19 GLY 72 HA3 0.04 0.01 0.18 -0.51 4.01 3.72 1rduA19 ARG 73 H -0.06 -0.11 -0.30 -0.55 8.46 7.44 1rduA19 ARG 73 HA -0.10 -0.02 0.24 -0.75 4.34 3.71 1rduA19 ARG 73 HB2 -0.03 0.08 -0.10 -0.04 1.90 1.80 1rduA19 ARG 73 HB3 -0.02 0.17 0.24 -0.04 1.80 2.15 1rduA19 ARG 73 HG2 -0.03 -0.22 0.15 -0.04 1.67 1.54 1rduA19 ARG 73 HG3 -0.06 0.01 0.08 -0.04 1.67 1.66 1rduA19 ARG 73 HD2 -0.02 0.07 0.01 -0.04 3.22 3.24 1rduA19 ARG 73 HD3 -0.01 0.05 0.04 -0.04 3.22 3.26 1rduA19 ASN 74 H -0.02 0.17 0.10 -0.55 8.53 8.23 1rduA19 ASN 74 HA 0.01 -0.03 0.34 -0.75 4.76 4.32 1rduA19 ASN 74 HB2 -0.01 0.01 0.05 -0.04 2.88 2.89 1rduA19 ASN 74 HB3 -0.02 0.15 -0.04 -0.04 2.79 2.84 1rduA19 ASN 74 HD21 -0.02 0.08 -0.00 -0.04 7.03 7.05 1rduA19 ASN 74 HD22 -0.01 0.08 -0.08 -0.04 7.74 7.69 1rduA19 ALA 75 H 0.06 -0.14 0.04 -0.55 8.40 7.81 1rduA19 ALA 75 HA 0.04 0.09 0.49 -0.75 4.34 4.20 1rduA19 ALA 75 HB3 0.08 0.07 0.01 -0.04 1.41 1.53 1rduA19 PHE 76 H 0.17 0.08 0.05 -0.55 8.34 8.09 1rduA19 PHE 76 HA 0.04 0.17 0.30 -0.75 4.62 4.38 1rduA19 PHE 76 HB2 -0.28 0.03 0.07 -0.04 3.15 2.92 1rduA19 PHE 76 HB3 -0.12 -0.08 0.09 -0.04 3.06 2.90 1rduA19 PHE 76 HD2 0.12 -0.01 -0.09 -0.04 7.28 7.25 1rduA19 PHE 76 HE2 0.19 0.07 -0.19 -0.04 7.38 7.41 1rduA19 PHE 76 HZ 0.16 0.10 -0.03 -0.04 7.32 7.51 1rduA19 GLU 77 H 0.11 -0.02 -0.25 -0.55 8.60 7.88 1rduA19 GLU 77 HA -0.22 0.17 0.39 -0.75 4.29 3.88 1rduA19 GLU 77 HB2 0.02 -0.05 0.02 -0.04 2.09 2.03 1rduA19 GLU 77 HB3 -0.02 0.11 0.01 -0.04 1.99 2.05 1rduA19 GLU 77 HG2 0.07 0.11 -0.01 -0.04 2.34 2.47 1rduA19 GLU 77 HG3 0.19 -0.14 -0.00 -0.04 2.34 2.34 1rduA19 THR 78 H 0.01 0.13 -0.29 -0.55 8.28 7.58 1rduA19 THR 78 HA -0.02 0.11 0.46 -0.75 4.39 4.18 1rduA19 THR 78 HB 0.03 0.06 0.04 -0.04 4.32 4.41 1rduA19 THR 78 HG23 -0.01 0.00 0.04 -0.04 1.22 1.22 1rduA19 LEU 79 H -0.02 0.17 -0.51 -0.55 8.37 7.47 1rduA19 LEU 79 HA -0.02 0.09 0.53 -0.75 4.35 4.20 1rduA19 LEU 79 HB2 -0.06 0.13 0.11 -0.04 1.64 1.79 1rduA19 LEU 79 HB3 -0.05 0.15 -0.12 -0.04 1.64 1.58 1rduA19 LEU 79 HG 0.18 -0.00 -0.13 -0.04 1.64 1.65 1rduA19 LEU 79 HD13 -0.12 -0.03 -0.14 -0.04 0.93 0.60 1rduA19 LEU 79 HD23 -0.12 0.01 -0.11 -0.04 0.89 0.64 1rduA19 LYS 80 H -0.21 0.30 -0.05 -0.55 8.42 7.90 1rduA19 LYS 80 HA -0.11 0.12 0.36 -0.75 4.32 3.93 1rduA19 LYS 80 HB2 -0.14 0.01 0.02 -0.04 1.87 1.71 1rduA19 LYS 80 HB3 -0.23 0.06 0.07 -0.04 1.79 1.65 1rduA19 LYS 80 HG2 -0.34 0.02 0.23 -0.04 1.46 1.33 1rduA19 LYS 80 HG3 -0.21 0.00 0.05 -0.04 1.46 1.27 1rduA19 LYS 80 HD2 -0.72 -0.17 -0.08 -0.04 1.69 0.67 1rduA19 LYS 80 HD3 -0.36 0.01 -0.01 -0.04 1.68 1.28 1rduA19 LYS 80 HE2 -0.82 0.08 0.05 -0.04 2.99 2.26 1rduA19 LYS 80 HE3 -3.52 -0.17 -0.12 -0.04 2.99 -0.86 1rduA19 ALA 81 H -0.09 0.30 -0.35 -0.55 8.40 7.72 1rduA19 ALA 81 HA -0.05 0.03 0.43 -0.75 4.34 4.00 1rduA19 ALA 81 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 1rduA19 ALA 82 H -0.04 0.35 -0.25 -0.55 8.40 7.92 1rduA19 ALA 82 HA -0.03 0.08 0.46 -0.75 4.34 4.09 1rduA19 ALA 82 HB3 -0.02 0.00 0.14 -0.04 1.41 1.48 1rduA19 GLY 83 H -0.05 0.41 -0.98 -0.55 8.43 7.27 1rduA19 GLY 83 HA2 -0.06 0.06 0.24 -0.51 4.01 3.75 1rduA19 GLY 83 HA3 -0.05 -0.05 0.39 -0.51 4.01 3.80 1rduA19 VAL 84 H -0.06 0.42 -0.42 -0.55 8.24 7.63 1rduA19 VAL 84 HA -0.08 0.09 0.38 -0.75 4.13 3.77 1rduA19 VAL 84 HB -0.06 -0.19 -0.13 -0.04 2.12 1.70 1rduA19 VAL 84 HG13 -0.05 0.03 -0.20 -0.04 0.97 0.71 1rduA19 VAL 84 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.84 1rduA19 LYS 85 H -0.10 0.24 -0.23 -0.55 8.42 7.79 1rduA19 LYS 85 HA 0.01 0.12 0.58 -0.75 4.32 4.27 1rduA19 LYS 85 HB2 -0.15 0.25 0.16 -0.04 1.87 2.08 1rduA19 LYS 85 HB3 0.21 -0.08 -0.03 -0.04 1.79 1.85 1rduA19 LYS 85 HG2 0.03 -0.07 0.04 -0.04 1.46 1.42 1rduA19 LYS 85 HG3 -0.04 0.05 -0.04 -0.04 1.46 1.39 1rduA19 LYS 85 HD2 -0.16 0.11 0.04 -0.04 1.69 1.65 1rduA19 LYS 85 HD3 0.13 -0.04 0.01 -0.04 1.68 1.74 1rduA19 LYS 85 HE2 0.05 -0.05 0.01 -0.04 2.99 2.96 1rduA19 LYS 85 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 1rduA19 VAL 86 H 0.09 0.26 0.08 -0.55 8.24 8.12 1rduA19 VAL 86 HA 0.11 0.24 0.75 -0.75 4.13 4.47 1rduA19 VAL 86 HB 0.15 0.04 -0.21 -0.04 2.12 2.06 1rduA19 VAL 86 HG13 0.16 -0.03 -0.10 -0.04 0.97 0.97 1rduA19 VAL 86 HG23 0.08 -0.00 -0.39 -0.04 0.95 0.60 1rduA19 TYR 87 H 0.23 0.79 0.47 -0.55 8.29 9.22 1rduA19 TYR 87 HA 0.05 0.01 1.17 -0.75 4.56 5.03 1rduA19 TYR 87 HB2 -0.02 -0.04 0.03 -0.04 3.06 2.98 1rduA19 TYR 87 HB3 0.06 0.15 -0.07 -0.04 2.98 3.09 1rduA19 TYR 87 HD2 0.12 -0.08 -0.32 -0.04 7.15 6.82 1rduA19 TYR 87 HE2 0.31 0.07 -0.18 -0.04 6.85 7.01 1rduA19 ARG 88 H 0.10 0.72 0.39 -0.55 8.46 9.12 1rduA19 ARG 88 HA 0.11 0.20 0.54 -0.75 4.34 4.44 1rduA19 ARG 88 HB2 -0.01 0.01 0.08 -0.04 1.90 1.93 1rduA19 ARG 88 HB3 0.05 -0.12 0.13 -0.04 1.80 1.82 1rduA19 ARG 88 HG2 -0.01 -0.04 -0.10 -0.04 1.67 1.49 1rduA19 ARG 88 HG3 0.02 0.11 -0.09 -0.04 1.67 1.67 1rduA19 ARG 88 HD2 -0.02 -0.01 0.07 -0.04 3.22 3.21 1rduA19 ARG 88 HD3 -0.02 0.15 0.16 -0.04 3.22 3.48 1rduA19 PHE 89 H 0.26 0.31 0.12 -0.55 8.34 8.48 1rduA19 PHE 89 HA 0.06 0.23 0.38 -0.75 4.62 4.53 1rduA19 PHE 89 HB2 0.04 0.08 0.03 -0.04 3.15 3.27 1rduA19 PHE 89 HB3 0.05 -0.05 -0.15 -0.04 3.06 2.88 1rduA19 PHE 89 HD2 0.04 -0.06 -0.16 -0.04 7.28 7.06 1rduA19 PHE 89 HE2 0.03 0.02 -0.39 -0.04 7.38 7.00 1rduA19 PHE 89 HZ 0.03 0.10 -0.19 -0.04 7.32 7.22 1rduA19 GLU 90 H -0.50 0.27 -0.07 -0.55 8.60 7.76 1rduA19 GLU 90 HA -0.57 0.09 0.74 -0.75 4.29 3.79 1rduA19 GLU 90 HB2 -0.15 0.01 -0.25 -0.04 2.09 1.66 1rduA19 GLU 90 HB3 -0.17 0.05 0.14 -0.04 1.99 1.97 1rduA19 GLU 90 HG2 -0.18 -0.02 -0.05 -0.04 2.34 2.05 1rduA19 GLU 90 HG3 -0.13 0.02 0.05 -0.04 2.34 2.25 1rduA19 GLY 91 H -1.76 0.06 -0.12 -0.55 8.43 6.07 1rduA19 GLY 91 HA2 -0.10 -0.01 0.36 -0.51 4.01 3.75 1rduA19 GLY 91 HA3 -0.17 0.15 0.48 -0.51 4.01 3.96 1rduA19 GLY 92 H 0.22 0.21 0.17 -0.55 8.43 8.48 1rduA19 GLY 92 HA2 0.11 0.05 0.37 -0.51 4.01 4.03 1rduA19 GLY 92 HA3 0.27 0.15 0.53 -0.51 4.01 4.45 1rduA19 THR 93 H 0.08 0.13 0.19 -0.55 8.28 8.13 1rduA19 THR 93 HA 0.04 0.11 0.93 -0.75 4.39 4.72 1rduA19 THR 93 HB 0.00 0.07 0.08 -0.04 4.32 4.44 1rduA19 THR 93 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 1rduA19 VAL 94 H -0.02 0.71 0.07 -0.55 8.24 8.45 1rduA19 VAL 94 HA -0.06 0.03 0.32 -0.75 4.13 3.66 1rduA19 VAL 94 HB -0.02 0.01 0.05 -0.04 2.12 2.12 1rduA19 VAL 94 HG13 -0.02 0.00 -0.09 -0.04 0.97 0.82 1rduA19 VAL 94 HG23 -0.04 0.05 -0.11 -0.04 0.95 0.81 1rduA19 GLN 95 H -0.01 0.38 -0.07 -0.55 8.47 8.22 1rduA19 GLN 95 HA -0.05 0.08 0.38 -0.75 4.36 4.02 1rduA19 GLN 95 HB2 -0.01 0.13 0.10 -0.04 2.15 2.33 1rduA19 GLN 95 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.99 1rduA19 GLN 95 HG2 -0.02 -0.01 -0.10 -0.04 2.40 2.23 1rduA19 GLN 95 HG3 -0.04 -0.02 0.08 -0.04 2.39 2.37 1rduA19 GLN 95 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 1rduA19 GLN 95 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1rduA19 GLU 96 H 0.03 0.41 -0.30 -0.55 8.60 8.20 1rduA19 GLU 96 HA 0.03 0.06 0.34 -0.75 4.29 3.97 1rduA19 GLU 96 HB2 0.14 0.11 0.17 -0.04 2.09 2.47 1rduA19 GLU 96 HB3 0.11 0.16 0.05 -0.04 1.99 2.27 1rduA19 GLU 96 HG2 0.04 -0.08 0.12 -0.04 2.34 2.38 1rduA19 GLU 96 HG3 0.07 -0.08 0.18 -0.04 2.34 2.46 1rduA19 ALA 97 H 0.07 0.35 -0.18 -0.55 8.40 8.08 1rduA19 ALA 97 HA 0.18 0.03 0.37 -0.75 4.34 4.16 1rduA19 ALA 97 HB3 -0.10 0.07 0.03 -0.04 1.41 1.37 1rduA19 ILE 98 H -0.03 0.27 -0.56 -0.55 8.25 7.38 1rduA19 ILE 98 HA 0.00 0.08 0.42 -0.75 4.18 3.93 1rduA19 ILE 98 HB -0.14 0.09 0.11 -0.04 1.89 1.91 1rduA19 ILE 98 HG12 -0.09 0.15 0.12 -0.04 1.49 1.63 1rduA19 ILE 98 HG13 -0.22 -0.04 -0.05 -0.04 1.21 0.87 1rduA19 ILE 98 HG23 -0.39 -0.00 -0.09 -0.04 0.93 0.41 1rduA19 ILE 98 HD13 -0.13 -0.04 -0.16 -0.04 0.88 0.51 1rduA19 ASP 99 H -0.03 0.73 0.19 -0.55 8.40 8.75 1rduA19 ASP 99 HA -0.05 0.03 0.34 -0.75 4.63 4.19 1rduA19 ASP 99 HB2 -0.01 0.03 0.06 -0.04 2.71 2.75 1rduA19 ASP 99 HB3 -0.01 0.02 -0.02 -0.04 2.70 2.64 1rduA19 ALA 100 H 0.03 0.42 -0.49 -0.55 8.40 7.80 1rduA19 ALA 100 HA 0.01 0.09 0.55 -0.75 4.34 4.24 1rduA19 ALA 100 HB3 0.08 0.03 -0.02 -0.04 1.41 1.45 1rduA19 PHE 101 H 0.12 0.40 -0.17 -0.55 8.34 8.14 1rduA19 PHE 101 HA -0.09 -0.02 0.20 -0.75 4.62 3.96 1rduA19 PHE 101 HB2 -0.33 -0.03 0.06 -0.04 3.15 2.81 1rduA19 PHE 101 HB3 -0.23 0.10 0.24 -0.04 3.06 3.13 1rduA19 PHE 101 HD2 -0.65 -0.02 -0.07 -0.04 7.28 6.50 1rduA19 PHE 101 HE2 -0.36 -0.00 -0.10 -0.04 7.38 6.88 1rduA19 PHE 101 HZ -0.53 0.04 -0.09 -0.04 7.32 6.70 1rduA19 SER 102 H -0.13 0.83 -0.09 -0.55 8.46 8.52 1rduA19 SER 102 HA -0.76 0.04 0.29 -0.75 4.49 3.30 1rduA19 SER 102 HB2 -0.17 -0.03 0.03 -0.04 3.95 3.74 1rduA19 SER 102 HB3 -0.15 -0.05 0.03 -0.04 3.93 3.72 1rduA19 GLU 103 H -0.14 0.27 -0.53 -0.55 8.60 7.65 1rduA19 GLU 103 HA -0.10 0.12 0.69 -0.75 4.29 4.25 1rduA19 GLU 103 HB2 -0.05 0.19 0.21 -0.04 2.09 2.39 1rduA19 GLU 103 HB3 -0.05 -0.06 0.19 -0.04 1.99 2.03 1rduA19 GLU 103 HG2 -0.08 -0.12 -0.19 -0.04 2.34 1.91 1rduA19 GLU 103 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.28 1rduA19 GLY 104 H -0.21 0.38 -0.48 -0.55 8.43 7.58 1rduA19 GLY 104 HA2 -0.04 0.09 0.35 -0.51 4.01 3.89 1rduA19 GLY 104 HA3 -0.03 -0.02 0.30 -0.51 4.01 3.74 1rduA19 ARG 105 H -0.01 0.50 -0.51 -0.55 8.46 7.89 1rduA19 ARG 105 HA 0.03 0.04 0.36 -0.75 4.34 4.01 1rduA19 ARG 105 HB2 0.02 -0.04 0.14 -0.04 1.90 1.98 1rduA19 ARG 105 HB3 0.02 -0.09 0.21 -0.04 1.80 1.89 1rduA19 ARG 105 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.64 1rduA19 ARG 105 HG3 -0.01 0.22 0.08 -0.04 1.67 1.92 1rduA19 ARG 105 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 1rduA19 ARG 105 HD3 0.00 -0.07 0.04 -0.04 3.22 3.15 1rduA19 LEU 106 H 0.14 0.46 -0.65 -0.55 8.37 7.77 1rduA19 LEU 106 HA 0.12 0.12 0.71 -0.75 4.35 4.56 1rduA19 LEU 106 HB2 0.40 -0.04 -0.18 -0.04 1.64 1.78 1rduA19 LEU 106 HB3 0.40 0.09 0.13 -0.04 1.64 2.22 1rduA19 LEU 106 HG 0.15 -0.17 -0.66 -0.04 1.64 0.92 1rduA19 LEU 106 HD13 0.18 0.03 0.03 -0.04 0.93 1.12 1rduA19 LEU 106 HD23 0.12 0.04 0.02 -0.04 0.89 1.04 1rduA19 GLU 107 H 0.15 0.23 0.23 -0.55 8.60 8.66 1rduA19 GLU 107 HA -0.05 0.20 0.71 -0.75 4.29 4.39 1rduA19 GLU 107 HB2 -0.02 -0.06 0.01 -0.04 2.09 1.98 1rduA19 GLU 107 HB3 -0.05 0.04 -0.03 -0.04 1.99 1.91 1rduA19 GLU 107 HG2 0.03 -0.04 -0.19 -0.04 2.34 2.09 1rduA19 GLU 107 HG3 -0.01 0.01 -0.08 -0.04 2.34 2.21 1rduA19 GLU 108 H -0.24 0.20 0.16 -0.55 8.60 8.17 1rduA19 GLU 108 HA -0.66 0.16 0.83 -0.75 4.29 3.86 1rduA19 GLU 108 HB2 -0.36 0.02 0.17 -0.04 2.09 1.88 1rduA19 GLU 108 HB3 -0.17 -0.04 0.25 -0.04 1.99 1.99 1rduA19 GLU 108 HG2 -0.15 0.05 0.09 -0.04 2.34 2.29 1rduA19 GLU 108 HG3 -0.66 -0.00 -0.01 -0.04 2.34 1.63 1rduA19 LEU 109 H -0.10 0.24 0.18 -0.55 8.37 8.13 1rduA19 LEU 109 HA -0.13 0.10 0.60 -0.75 4.35 4.17 1rduA19 LEU 109 HB2 -0.08 -0.04 -0.08 -0.04 1.64 1.40 1rduA19 LEU 109 HB3 -0.04 0.04 -0.20 -0.04 1.64 1.39 1rduA19 LEU 109 HG -0.54 0.10 0.07 -0.04 1.64 1.23 1rduA19 LEU 109 HD13 -0.27 -0.02 0.05 -0.04 0.93 0.65 1rduA19 LEU 109 HD23 -0.48 -0.00 -0.09 -0.04 0.89 0.28 1rduA19 THR 110 H -0.04 0.41 -0.36 -0.55 8.28 7.75 1rduA19 THR 110 HA 0.18 0.12 0.47 -0.75 4.39 4.40 1rduA19 THR 110 HB 0.05 0.01 0.16 -0.04 4.32 4.50 1rduA19 THR 110 HG23 0.01 0.02 -0.00 -0.04 1.22 1.21 1rduA19 THR 111 H -0.03 0.41 -0.74 -0.55 8.28 7.37 1rduA19 THR 111 HA 0.36 0.04 0.58 -0.75 4.39 4.62 1rduA19 THR 111 HB 0.02 0.00 -0.11 -0.04 4.32 4.19 1rduA19 THR 111 HG23 0.09 0.02 -0.13 -0.04 1.22 1.16 1rduA19 PHE 112 H -0.02 0.25 0.16 -0.55 8.34 8.18 1rduA19 PHE 112 HA -0.14 0.18 0.74 -0.75 4.62 4.64 1rduA19 PHE 112 HB2 -0.58 -0.03 0.04 -0.04 3.15 2.54 1rduA19 PHE 112 HB3 -0.23 -0.03 -0.00 -0.04 3.06 2.76 1rduA19 PHE 112 HD2 -0.77 -0.03 -0.13 -0.04 7.28 6.31 1rduA19 PHE 112 HE2 0.05 -0.01 0.01 -0.04 7.38 7.38 1rduA19 PHE 112 HZ 0.04 0.09 -0.35 -0.04 7.32 7.06 1rduA19 THR 113 H -0.01 0.22 -0.00 -0.55 8.28 7.94 1rduA19 THR 113 HA 0.02 0.12 0.68 -0.75 4.39 4.45 1rduA19 THR 113 HB -0.00 0.02 0.13 -0.04 4.32 4.42 1rduA19 THR 113 HG23 -0.00 0.02 -0.22 -0.04 1.22 0.97 1rduA19 ARG 114 H 0.04 0.19 -0.12 -0.55 8.46 8.02 1rduA19 ARG 114 HA 0.02 0.19 0.76 -0.75 4.34 4.55 1rduA19 ARG 114 HB2 0.04 0.10 -0.11 -0.04 1.90 1.88 1rduA19 ARG 114 HB3 0.07 -0.06 0.12 -0.04 1.80 1.88 1rduA19 ARG 114 HG2 0.04 0.04 -0.01 -0.04 1.67 1.69 1rduA19 ARG 114 HG3 0.02 -0.11 -0.19 -0.04 1.67 1.35 1rduA19 ARG 114 HD2 0.02 0.03 -0.11 -0.04 3.22 3.12 1rduA19 ARG 114 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.16 1rduA19 GLU 115 H 0.01 0.26 -0.06 -0.55 8.60 8.26 1rduA19 GLU 115 HA 0.01 0.09 0.72 -0.75 4.29 4.36 1rduA19 GLU 115 HB2 0.01 -0.02 0.06 -0.04 2.09 2.11 1rduA19 GLU 115 HB3 0.01 0.05 0.19 -0.04 1.99 2.19 1rduA19 GLU 115 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1rduA19 GLU 115 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1rduA19 GLY 116 H 0.01 0.34 -0.18 -0.55 8.43 8.05 1rduA19 GLY 116 HA2 0.01 0.15 0.31 -0.51 4.01 3.96 1rduA19 GLY 116 HA3 0.01 0.07 0.05 -0.51 4.01 3.63