============================================================================= 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. PHE 23 1.000 -3.409 4.514 -2.894 -99.200 -91.000 HIS 47 0.900 -7.559 2.614 -4.321 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nd9A1 THR 2 HA -0.02 -0.06 0.20 -0.75 4.39 3.76 1nd9A1 THR 2 HB -0.03 -0.00 -0.05 -0.04 4.32 4.20 1nd9A1 THR 2 HG23 -0.02 0.01 0.02 -0.04 1.22 1.19 1nd9A1 ASP 3 H -0.02 0.21 0.12 -0.55 8.40 8.17 1nd9A1 ASP 3 HA -0.02 0.04 0.89 -0.75 4.63 4.78 1nd9A1 ASP 3 HB2 -0.02 -0.01 0.15 -0.04 2.71 2.79 1nd9A1 ASP 3 HB3 -0.01 0.00 0.09 -0.04 2.70 2.74 1nd9A1 VAL 4 H -0.01 0.40 0.31 -0.55 8.24 8.38 1nd9A1 VAL 4 HA -0.01 0.22 0.73 -0.75 4.13 4.32 1nd9A1 VAL 4 HB -0.01 -0.12 -0.15 -0.04 2.12 1.80 1nd9A1 VAL 4 HG13 -0.00 0.02 0.07 -0.04 0.97 1.02 1nd9A1 VAL 4 HG23 -0.01 0.07 -0.39 -0.04 0.95 0.57 1nd9A1 THR 5 H -0.00 0.17 0.16 -0.55 8.28 8.06 1nd9A1 THR 5 HA -0.00 0.14 0.98 -0.75 4.39 4.75 1nd9A1 THR 5 HB 0.00 0.35 0.25 -0.04 4.32 4.88 1nd9A1 THR 5 HG23 -0.00 0.01 0.08 -0.04 1.22 1.27 1nd9A1 ILE 6 H 0.00 0.22 -0.20 -0.55 8.25 7.73 1nd9A1 ILE 6 HA 0.00 -0.10 0.21 -0.75 4.18 3.54 1nd9A1 ILE 6 HB 0.01 0.31 -0.51 -0.04 1.89 1.65 1nd9A1 ILE 6 HG12 0.01 -0.18 0.01 -0.04 1.49 1.30 1nd9A1 ILE 6 HG13 0.01 0.21 -0.08 -0.04 1.21 1.31 1nd9A1 ILE 6 HG23 0.01 -0.04 -0.35 -0.04 0.93 0.51 1nd9A1 ILE 6 HD13 0.01 -0.12 -0.00 -0.04 0.88 0.72 1nd9A1 LYS 7 H 0.00 0.03 0.10 -0.55 8.42 8.00 1nd9A1 LYS 7 HA 0.00 0.06 0.42 -0.75 4.32 4.05 1nd9A1 LYS 7 HB2 0.00 -0.12 -0.02 -0.04 1.87 1.68 1nd9A1 LYS 7 HB3 0.00 0.12 0.41 -0.04 1.79 2.28 1nd9A1 LYS 7 HG2 0.00 -0.05 0.06 -0.04 1.46 1.42 1nd9A1 LYS 7 HG3 0.00 0.12 -0.00 -0.04 1.46 1.54 1nd9A1 LYS 7 HD2 0.00 0.09 -0.05 -0.04 1.69 1.69 1nd9A1 LYS 7 HD3 0.00 -0.02 -0.34 -0.04 1.68 1.28 1nd9A1 LYS 7 HE2 0.00 0.05 -0.05 -0.04 2.99 2.94 1nd9A1 LYS 7 HE3 0.00 -0.08 -0.01 -0.04 2.99 2.86 1nd9A1 THR 8 H 0.00 0.49 -0.28 -0.55 8.28 7.94 1nd9A1 THR 8 HA 0.00 0.14 0.41 -0.75 4.39 4.19 1nd9A1 THR 8 HB -0.00 0.05 0.11 -0.04 4.32 4.44 1nd9A1 THR 8 HG23 -0.00 0.02 0.02 -0.04 1.22 1.21 1nd9A1 LEU 9 H 0.00 0.37 -0.17 -0.55 8.37 8.02 1nd9A1 LEU 9 HA -0.00 0.19 0.40 -0.75 4.35 4.19 1nd9A1 LEU 9 HB2 -0.00 0.19 -0.21 -0.04 1.64 1.57 1nd9A1 LEU 9 HB3 0.00 -0.11 -0.27 -0.04 1.64 1.22 1nd9A1 LEU 9 HG -0.00 0.11 -0.10 -0.04 1.64 1.61 1nd9A1 LEU 9 HD13 -0.01 0.02 -0.28 -0.04 0.93 0.62 1nd9A1 LEU 9 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1nd9A1 ALA 10 H 0.00 -0.14 -0.30 -0.55 8.40 7.42 1nd9A1 ALA 10 HA 0.01 -0.15 0.25 -0.75 4.34 3.70 1nd9A1 ALA 10 HB3 0.00 0.03 0.16 -0.04 1.41 1.56 1nd9A1 ALA 11 H 0.00 0.82 -0.30 -0.55 8.40 8.37 1nd9A1 ALA 11 HA 0.00 0.02 0.37 -0.75 4.34 3.98 1nd9A1 ALA 11 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 1nd9A1 GLU 12 H 0.00 0.29 -0.26 -0.55 8.60 8.09 1nd9A1 GLU 12 HA 0.00 0.04 0.33 -0.75 4.29 3.91 1nd9A1 GLU 12 HB2 0.00 -0.02 0.31 -0.04 2.09 2.34 1nd9A1 GLU 12 HB3 0.00 -0.21 0.18 -0.04 1.99 1.92 1nd9A1 GLU 12 HG2 0.00 0.04 0.07 -0.04 2.34 2.41 1nd9A1 GLU 12 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 1nd9A1 ARG 13 H 0.00 0.18 -0.03 -0.55 8.46 8.06 1nd9A1 ARG 13 HA 0.00 0.19 0.59 -0.75 4.34 4.37 1nd9A1 ARG 13 HB2 0.01 -0.20 0.25 -0.04 1.90 1.92 1nd9A1 ARG 13 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 1nd9A1 ARG 13 HG2 0.00 0.12 0.08 -0.04 1.67 1.84 1nd9A1 ARG 13 HG3 0.01 -0.24 0.16 -0.04 1.67 1.56 1nd9A1 ARG 13 HD2 0.01 0.01 0.06 -0.04 3.22 3.25 1nd9A1 ARG 13 HD3 0.01 0.02 0.07 -0.04 3.22 3.28 1nd9A1 GLN 14 H 0.00 0.29 -0.03 -0.55 8.47 8.19 1nd9A1 GLN 14 HA 0.00 0.05 0.43 -0.75 4.36 4.09 1nd9A1 GLN 14 HB2 0.00 0.28 -0.32 -0.04 2.15 2.07 1nd9A1 GLN 14 HB3 0.00 -0.02 0.29 -0.04 2.02 2.25 1nd9A1 GLN 14 HG2 0.00 -0.04 0.02 -0.04 2.40 2.33 1nd9A1 GLN 14 HG3 0.00 -0.11 0.10 -0.04 2.39 2.34 1nd9A1 GLN 14 HE21 0.00 -0.08 0.03 -0.04 6.97 6.87 1nd9A1 GLN 14 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 1nd9A1 THR 15 H 0.00 0.50 -0.59 -0.55 8.28 7.64 1nd9A1 THR 15 HA 0.00 0.22 0.86 -0.75 4.39 4.72 1nd9A1 THR 15 HB 0.00 0.01 0.18 -0.04 4.32 4.47 1nd9A1 THR 15 HG23 0.00 0.03 -0.02 -0.04 1.22 1.19 1nd9A1 SER 16 H 0.01 -0.04 -0.35 -0.55 8.46 7.53 1nd9A1 SER 16 HA 0.02 0.35 0.89 -0.75 4.49 4.99 1nd9A1 SER 16 HB2 0.01 -0.29 0.21 -0.04 3.95 3.85 1nd9A1 SER 16 HB3 0.02 0.07 0.07 -0.04 3.93 4.06 1nd9A1 VAL 17 H 0.01 0.19 0.14 -0.55 8.24 8.03 1nd9A1 VAL 17 HA 0.03 0.08 0.37 -0.75 4.13 3.86 1nd9A1 VAL 17 HB 0.01 -0.06 0.14 -0.04 2.12 2.16 1nd9A1 VAL 17 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.82 1nd9A1 VAL 17 HG23 0.01 -0.01 -0.31 -0.04 0.95 0.60 1nd9A1 GLU 18 H 0.01 0.20 -0.12 -0.55 8.60 8.15 1nd9A1 GLU 18 HA 0.01 -0.10 0.37 -0.75 4.29 3.81 1nd9A1 GLU 18 HB2 0.00 0.01 0.12 -0.04 2.09 2.19 1nd9A1 GLU 18 HB3 0.00 0.14 0.02 -0.04 1.99 2.11 1nd9A1 GLU 18 HG2 0.00 0.08 -0.16 -0.04 2.34 2.21 1nd9A1 GLU 18 HG3 0.00 -0.20 0.06 -0.04 2.34 2.17 1nd9A1 ARG 19 H 0.01 0.09 -0.40 -0.55 8.46 7.61 1nd9A1 ARG 19 HA -0.02 0.05 0.34 -0.75 4.34 3.97 1nd9A1 ARG 19 HB2 -0.00 0.02 -0.10 -0.04 1.90 1.77 1nd9A1 ARG 19 HB3 -0.02 0.03 -0.12 -0.04 1.80 1.64 1nd9A1 ARG 19 HG2 -0.02 0.06 -0.02 -0.04 1.67 1.65 1nd9A1 ARG 19 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.60 1nd9A1 ARG 19 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1nd9A1 ARG 19 HD3 -0.00 -0.11 -0.13 -0.04 3.22 2.93 1nd9A1 LEU 20 H 0.03 0.56 -0.22 -0.55 8.37 8.19 1nd9A1 LEU 20 HA 0.09 -0.01 0.29 -0.75 4.35 3.97 1nd9A1 LEU 20 HB2 0.26 -0.02 -0.50 -0.04 1.64 1.34 1nd9A1 LEU 20 HB3 0.09 0.03 -0.13 -0.04 1.64 1.59 1nd9A1 LEU 20 HG 0.05 0.30 0.23 -0.04 1.64 2.18 1nd9A1 LEU 20 HD13 0.09 0.04 -0.26 -0.04 0.93 0.76 1nd9A1 LEU 20 HD23 0.01 -0.09 0.05 -0.04 0.89 0.81 1nd9A1 VAL 21 H 0.06 0.63 -0.13 -0.55 8.24 8.24 1nd9A1 VAL 21 HA 0.11 0.11 0.39 -0.75 4.13 3.99 1nd9A1 VAL 21 HB 0.03 -0.09 -0.15 -0.04 2.12 1.87 1nd9A1 VAL 21 HG13 0.03 -0.10 -0.27 -0.04 0.97 0.58 1nd9A1 VAL 21 HG23 0.03 -0.01 0.05 -0.04 0.95 0.97 1nd9A1 GLN 22 H 0.01 0.35 -0.16 -0.55 8.47 8.13 1nd9A1 GLN 22 HA 0.01 -0.06 0.46 -0.75 4.36 4.01 1nd9A1 GLN 22 HB2 -0.04 0.12 0.21 -0.04 2.15 2.40 1nd9A1 GLN 22 HB3 -0.03 0.05 0.02 -0.04 2.02 2.02 1nd9A1 GLN 22 HG2 -0.00 -0.05 0.04 -0.04 2.40 2.34 1nd9A1 GLN 22 HG3 -0.00 0.04 0.08 -0.04 2.39 2.46 1nd9A1 GLN 22 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1nd9A1 GLN 22 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1nd9A1 GLN 23 H -0.14 0.37 0.02 -0.55 8.47 8.18 1nd9A1 GLN 23 HA -0.21 0.06 0.35 -0.75 4.36 3.80 1nd9A1 GLN 23 HB2 -0.64 -0.01 0.07 -0.04 2.15 1.53 1nd9A1 GLN 23 HB3 -1.89 0.04 -0.06 -0.04 2.02 0.08 1nd9A1 GLN 23 HG2 -0.21 -0.04 0.04 -0.04 2.40 2.15 1nd9A1 GLN 23 HG3 -0.31 -0.03 -0.09 -0.04 2.39 1.92 1nd9A1 GLN 23 HE21 -0.10 -0.06 -0.03 -0.04 6.97 6.74 1nd9A1 GLN 23 HE22 -0.05 0.05 -0.03 -0.04 7.69 7.63 1nd9A1 PHE 24 H -0.11 0.53 -0.26 -0.55 8.34 7.95 1nd9A1 PHE 24 HA 0.31 -0.05 0.37 -0.75 4.62 4.50 1nd9A1 PHE 24 HB2 0.02 0.33 0.09 -0.04 3.15 3.54 1nd9A1 PHE 24 HB3 0.06 -0.11 -0.09 -0.04 3.06 2.87 1nd9A1 PHE 24 HD2 0.06 -0.04 -0.04 -0.04 7.28 7.22 1nd9A1 PHE 24 HE2 0.06 0.12 0.00 -0.04 7.38 7.52 1nd9A1 PHE 24 HZ 0.09 -0.02 -0.15 -0.04 7.32 7.20 1nd9A1 ALA 25 H 0.12 0.62 -0.23 -0.55 8.40 8.36 1nd9A1 ALA 25 HA 0.10 0.26 0.26 -0.75 4.34 4.20 1nd9A1 ALA 25 HB3 0.05 -0.02 0.11 -0.04 1.41 1.51 1nd9A1 ASP 26 H 0.08 0.31 -0.36 -0.55 8.40 7.88 1nd9A1 ASP 26 HA 0.05 -0.03 0.38 -0.75 4.63 4.28 1nd9A1 ASP 26 HB2 0.05 -0.10 0.14 -0.04 2.71 2.77 1nd9A1 ASP 26 HB3 0.16 0.09 0.14 -0.04 2.70 3.04 1nd9A1 ALA 27 H 0.30 0.31 0.04 -0.55 8.40 8.50 1nd9A1 ALA 27 HA -0.15 -0.02 0.35 -0.75 4.34 3.76 1nd9A1 ALA 27 HB3 0.01 -0.08 0.08 -0.04 1.41 1.37 1nd9A1 GLY 28 H 0.32 0.16 0.07 -0.55 8.43 8.43 1nd9A1 GLY 28 HA2 0.08 0.13 0.27 -0.51 4.01 3.98 1nd9A1 GLY 28 HA3 0.09 -0.01 0.46 -0.51 4.01 4.04 1nd9A1 ILE 29 H 0.17 0.48 -0.08 -0.55 8.25 8.27 1nd9A1 ILE 29 HA 0.02 0.14 0.59 -0.75 4.18 4.18 1nd9A1 ILE 29 HB 0.09 0.08 -0.08 -0.04 1.89 1.93 1nd9A1 ILE 29 HG12 0.35 -0.14 -0.39 -0.04 1.49 1.27 1nd9A1 ILE 29 HG13 -0.82 -0.05 -0.12 -0.04 1.21 0.18 1nd9A1 ILE 29 HG23 -0.11 -0.01 0.04 -0.04 0.93 0.81 1nd9A1 ILE 29 HD13 -0.10 0.04 -0.15 -0.04 0.88 0.63 1nd9A1 ARG 30 H 0.01 0.02 0.01 -0.55 8.46 7.95 1nd9A1 ARG 30 HA 0.03 0.10 0.57 -0.75 4.34 4.29 1nd9A1 ARG 30 HB2 0.01 -0.13 -0.56 -0.04 1.90 1.18 1nd9A1 ARG 30 HB3 0.01 -0.00 -0.01 -0.04 1.80 1.77 1nd9A1 ARG 30 HG2 0.00 0.01 -0.05 -0.04 1.67 1.59 1nd9A1 ARG 30 HG3 0.01 0.01 -0.08 -0.04 1.67 1.57 1nd9A1 ARG 30 HD2 -0.02 -0.10 -0.18 -0.04 3.22 2.88 1nd9A1 ARG 30 HD3 -0.01 0.05 -0.17 -0.04 3.22 3.05 1nd9A1 LYS 31 H 0.03 0.04 0.21 -0.55 8.42 8.15 1nd9A1 LYS 31 HA 0.05 0.31 0.56 -0.75 4.32 4.48 1nd9A1 LYS 31 HB2 0.02 0.07 0.00 -0.04 1.87 1.92 1nd9A1 LYS 31 HB3 0.03 -0.02 0.15 -0.04 1.79 1.90 1nd9A1 LYS 31 HG2 0.03 0.04 0.06 -0.04 1.46 1.55 1nd9A1 LYS 31 HG3 0.04 0.05 0.10 -0.04 1.46 1.61 1nd9A1 LYS 31 HD2 0.02 0.00 0.10 -0.04 1.69 1.77 1nd9A1 LYS 31 HD3 0.02 -0.05 0.08 -0.04 1.68 1.69 1nd9A1 LYS 31 HE2 0.02 0.05 0.02 -0.04 2.99 3.04 1nd9A1 LYS 31 HE3 0.01 -0.03 0.02 -0.04 2.99 2.96 1nd9A1 SER 32 H 0.02 0.15 -0.05 -0.55 8.46 8.03 1nd9A1 SER 32 HA 0.01 -0.00 0.54 -0.75 4.49 4.29 1nd9A1 SER 32 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 1nd9A1 SER 32 HB3 0.01 0.05 0.01 -0.04 3.93 3.96 1nd9A1 ALA 33 H 0.01 -0.08 0.07 -0.55 8.40 7.84 1nd9A1 ALA 33 HA 0.00 -0.01 0.27 -0.75 4.34 3.85 1nd9A1 ALA 33 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1nd9A1 ASP 34 H 0.00 -0.22 -0.14 -0.55 8.40 7.49 1nd9A1 ASP 34 HA 0.00 0.15 0.26 -0.75 4.63 4.28 1nd9A1 ASP 34 HB2 0.00 -0.11 -0.20 -0.04 2.71 2.36 1nd9A1 ASP 34 HB3 0.00 0.23 0.20 -0.04 2.70 3.10 1nd9A1 ASP 35 H 0.00 0.17 -0.08 -0.55 8.40 7.94 1nd9A1 ASP 35 HA 0.00 0.07 0.31 -0.75 4.63 4.26 1nd9A1 ASP 35 HB2 0.01 0.44 0.27 -0.04 2.71 3.38 1nd9A1 ASP 35 HB3 0.01 -0.00 -0.22 -0.04 2.70 2.45 1nd9A1 SER 36 H 0.01 0.33 0.12 -0.55 8.46 8.37 1nd9A1 SER 36 HA 0.00 0.15 1.20 -0.75 4.49 5.09 1nd9A1 SER 36 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 1nd9A1 SER 36 HB3 0.00 0.06 0.01 -0.04 3.93 3.96 1nd9A1 VAL 37 H -0.00 0.65 0.45 -0.55 8.24 8.78 1nd9A1 VAL 37 HA 0.01 0.30 0.71 -0.75 4.13 4.40 1nd9A1 VAL 37 HB 0.01 -0.11 -0.21 -0.04 2.12 1.77 1nd9A1 VAL 37 HG13 -0.00 -0.04 -0.60 -0.04 0.97 0.29 1nd9A1 VAL 37 HG23 0.01 0.00 -0.19 -0.04 0.95 0.73 1nd9A1 SER 38 H -0.02 0.20 0.09 -0.55 8.46 8.18 1nd9A1 SER 38 HA -0.05 0.23 1.03 -0.75 4.49 4.94 1nd9A1 SER 38 HB2 -0.14 -0.03 0.08 -0.04 3.95 3.82 1nd9A1 SER 38 HB3 -0.15 0.07 -0.05 -0.04 3.93 3.76 1nd9A1 ALA 39 H -0.03 0.63 0.24 -0.55 8.40 8.69 1nd9A1 ALA 39 HA -0.02 -0.10 0.61 -0.75 4.34 4.08 1nd9A1 ALA 39 HB3 -0.01 0.11 0.07 -0.04 1.41 1.54 1nd9A1 GLN 40 H -0.01 0.07 0.19 -0.55 8.47 8.18 1nd9A1 GLN 40 HA 0.00 -0.01 0.36 -0.75 4.36 3.96 1nd9A1 GLN 40 HB2 -0.02 0.12 -0.45 -0.04 2.15 1.75 1nd9A1 GLN 40 HB3 -0.02 0.07 0.16 -0.04 2.02 2.19 1nd9A1 GLN 40 HG2 -0.00 -0.07 0.09 -0.04 2.40 2.37 1nd9A1 GLN 40 HG3 -0.01 0.04 -0.02 -0.04 2.39 2.37 1nd9A1 GLN 40 HE21 0.00 -0.02 0.02 -0.04 6.97 6.94 1nd9A1 GLN 40 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 1nd9A1 GLU 41 H -0.04 0.14 -0.73 -0.55 8.60 7.42 1nd9A1 GLU 41 HA -0.13 0.22 0.46 -0.75 4.29 4.08 1nd9A1 GLU 41 HB2 -0.18 0.22 -0.12 -0.04 2.09 1.97 1nd9A1 GLU 41 HB3 -0.37 -0.03 -0.08 -0.04 1.99 1.47 1nd9A1 GLU 41 HG2 -0.32 0.07 -0.12 -0.04 2.34 1.93 1nd9A1 GLU 41 HG3 -0.60 -0.00 -0.05 -0.04 2.34 1.64 1nd9A1 LYS 42 H 0.04 -0.05 -0.51 -0.55 8.42 7.35 1nd9A1 LYS 42 HA 0.11 0.04 0.18 -0.75 4.32 3.90 1nd9A1 LYS 42 HB2 0.05 0.11 -0.01 -0.04 1.87 1.97 1nd9A1 LYS 42 HB3 0.04 -0.19 -0.04 -0.04 1.79 1.56 1nd9A1 LYS 42 HG2 0.03 -0.10 -0.06 -0.04 1.46 1.29 1nd9A1 LYS 42 HG3 0.05 0.08 -0.20 -0.04 1.46 1.34 1nd9A1 LYS 42 HD2 0.03 0.06 -0.12 -0.04 1.69 1.62 1nd9A1 LYS 42 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1nd9A1 LYS 42 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.96 1nd9A1 LYS 42 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1nd9A1 GLN 43 H 0.14 0.15 -1.02 -0.55 8.47 7.18 1nd9A1 GLN 43 HA 0.10 -0.00 0.29 -0.75 4.36 4.00 1nd9A1 GLN 43 HB2 0.14 0.07 0.04 -0.04 2.15 2.36 1nd9A1 GLN 43 HB3 0.24 0.02 -0.04 -0.04 2.02 2.20 1nd9A1 GLN 43 HG2 0.09 0.04 0.03 -0.04 2.40 2.51 1nd9A1 GLN 43 HG3 0.07 -0.05 0.08 -0.04 2.39 2.45 1nd9A1 GLN 43 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.95 1nd9A1 GLN 43 HE22 0.03 0.02 -0.00 -0.04 7.69 7.70 1nd9A1 THR 44 H 0.46 0.35 -0.78 -0.55 8.28 7.76 1nd9A1 THR 44 HA -0.32 0.01 0.29 -0.75 4.39 3.62 1nd9A1 THR 44 HB 0.19 0.01 0.04 -0.04 4.32 4.51 1nd9A1 THR 44 HG23 -0.20 0.01 -0.21 -0.04 1.22 0.78 1nd9A1 LEU 45 H -0.00 0.39 -0.12 -0.55 8.37 8.09 1nd9A1 LEU 45 HA -0.06 0.04 0.32 -0.75 4.35 3.89 1nd9A1 LEU 45 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 1nd9A1 LEU 45 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 1nd9A1 LEU 45 HG -0.01 0.03 0.10 -0.04 1.64 1.72 1nd9A1 LEU 45 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1nd9A1 LEU 45 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.79 1nd9A1 ILE 46 H 0.04 0.11 -0.25 -0.55 8.25 7.60 1nd9A1 ILE 46 HA 0.02 0.05 0.46 -0.75 4.18 3.95 1nd9A1 ILE 46 HB 0.05 0.02 0.16 -0.04 1.89 2.08 1nd9A1 ILE 46 HG12 0.02 0.02 -0.00 -0.04 1.49 1.49 1nd9A1 ILE 46 HG13 0.03 -0.08 0.03 -0.04 1.21 1.15 1nd9A1 ILE 46 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.85 1nd9A1 ILE 46 HD13 0.03 -0.01 0.00 -0.04 0.88 0.87 1nd9A1 ASP 47 H 0.06 0.46 0.06 -0.55 8.40 8.43 1nd9A1 ASP 47 HA 0.01 -0.01 0.31 -0.75 4.63 4.18 1nd9A1 ASP 47 HB2 0.08 0.02 0.03 -0.04 2.71 2.80 1nd9A1 ASP 47 HB3 -0.08 0.06 -0.08 -0.04 2.70 2.56 1nd9A1 HIS 48 H 0.14 0.27 -0.05 -0.55 8.41 8.22 1nd9A1 HIS 48 HA -0.10 0.01 0.28 -0.75 4.63 4.07 1nd9A1 HIS 48 HB2 -0.14 0.14 0.05 -0.04 3.26 3.26 1nd9A1 HIS 48 HB3 -0.11 -0.03 -0.06 -0.04 3.20 2.96 1nd9A1 HIS 48 HD2 -0.14 0.03 -0.03 -0.04 6.97 6.79 1nd9A1 HIS 48 HE1 -2.12 -0.08 -0.12 -0.04 7.75 5.39 1nd9A1 LEU 49 H 0.04 0.21 -0.39 -0.55 8.37 7.69 1nd9A1 LEU 49 HA 0.01 -0.09 0.37 -0.75 4.35 3.89 1nd9A1 LEU 49 HB2 0.01 0.25 0.34 -0.04 1.64 2.20 1nd9A1 LEU 49 HB3 0.00 -0.11 0.05 -0.04 1.64 1.54 1nd9A1 LEU 49 HG -0.00 -0.09 0.05 -0.04 1.64 1.56 1nd9A1 LEU 49 HD13 -0.01 -0.06 0.07 -0.04 0.93 0.89 1nd9A1 LEU 49 HD23 -0.00 -0.04 -0.01 -0.04 0.89 0.80 1nd9A1 ASN 50 H 0.00 0.43 0.01 -0.55 8.53 8.43 1nd9A1 ASN 50 HA -0.00 -0.00 0.26 -0.75 4.76 4.26 1nd9A1 ASN 50 HB2 -0.00 0.06 0.07 -0.04 2.88 2.96 1nd9A1 ASN 50 HB3 -0.00 -0.07 0.06 -0.04 2.79 2.74 1nd9A1 ASN 50 HD21 0.01 -0.15 0.05 -0.04 7.03 6.90 1nd9A1 ASN 50 HD22 0.01 0.55 0.07 -0.04 7.74 8.32