============================================================================= 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 -3.320 3.561 -1.917 -99.200 -91.000 HIS 47 0.900 -7.388 2.481 -3.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nd9A9 THR 2 HA -0.00 -0.06 0.23 -0.75 4.39 3.81 1nd9A9 THR 2 HB -0.01 -0.08 -0.09 -0.04 4.32 4.10 1nd9A9 THR 2 HG23 -0.00 0.01 0.01 -0.04 1.22 1.19 1nd9A9 ASP 3 H -0.00 0.19 0.14 -0.55 8.40 8.18 1nd9A9 ASP 3 HA -0.01 0.04 1.13 -0.75 4.63 5.03 1nd9A9 ASP 3 HB2 0.00 0.06 0.10 -0.04 2.71 2.83 1nd9A9 ASP 3 HB3 0.00 0.05 -0.01 -0.04 2.70 2.71 1nd9A9 VAL 4 H -0.01 0.39 0.24 -0.55 8.24 8.31 1nd9A9 VAL 4 HA -0.01 0.22 0.75 -0.75 4.13 4.34 1nd9A9 VAL 4 HB -0.02 -0.10 -0.15 -0.04 2.12 1.81 1nd9A9 VAL 4 HG13 -0.01 0.03 0.09 -0.04 0.97 1.04 1nd9A9 VAL 4 HG23 -0.02 0.04 -0.36 -0.04 0.95 0.58 1nd9A9 THR 5 H -0.01 0.17 0.16 -0.55 8.28 8.05 1nd9A9 THR 5 HA -0.01 0.13 0.93 -0.75 4.39 4.69 1nd9A9 THR 5 HB -0.00 0.36 0.25 -0.04 4.32 4.89 1nd9A9 THR 5 HG23 -0.00 -0.00 0.08 -0.04 1.22 1.26 1nd9A9 ILE 6 H -0.01 0.22 -0.18 -0.55 8.25 7.72 1nd9A9 ILE 6 HA -0.02 -0.11 0.21 -0.75 4.18 3.50 1nd9A9 ILE 6 HB -0.02 0.28 -0.37 -0.04 1.89 1.74 1nd9A9 ILE 6 HG12 -0.03 -0.15 0.03 -0.04 1.49 1.30 1nd9A9 ILE 6 HG13 -0.02 0.15 -0.00 -0.04 1.21 1.30 1nd9A9 ILE 6 HG23 -0.01 -0.01 -0.33 -0.04 0.93 0.54 1nd9A9 ILE 6 HD13 -0.01 -0.11 -0.10 -0.04 0.88 0.62 1nd9A9 LYS 7 H -0.02 -0.02 0.11 -0.55 8.42 7.93 1nd9A9 LYS 7 HA -0.01 0.05 0.40 -0.75 4.32 4.01 1nd9A9 LYS 7 HB2 -0.01 -0.05 0.13 -0.04 1.87 1.91 1nd9A9 LYS 7 HB3 -0.01 0.05 0.45 -0.04 1.79 2.24 1nd9A9 LYS 7 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1nd9A9 LYS 7 HG3 -0.01 0.11 0.03 -0.04 1.46 1.55 1nd9A9 LYS 7 HD2 -0.01 0.09 -0.05 -0.04 1.69 1.68 1nd9A9 LYS 7 HD3 -0.01 -0.02 -0.19 -0.04 1.68 1.42 1nd9A9 LYS 7 HE2 -0.01 -0.18 -0.22 -0.04 2.99 2.53 1nd9A9 LYS 7 HE3 -0.01 0.07 -0.07 -0.04 2.99 2.94 1nd9A9 THR 8 H -0.01 0.41 -0.10 -0.55 8.28 8.03 1nd9A9 THR 8 HA -0.01 0.13 0.40 -0.75 4.39 4.16 1nd9A9 THR 8 HB -0.01 0.07 0.06 -0.04 4.32 4.40 1nd9A9 THR 8 HG23 -0.01 0.04 0.07 -0.04 1.22 1.27 1nd9A9 LEU 9 H -0.02 0.32 -0.21 -0.55 8.37 7.92 1nd9A9 LEU 9 HA -0.02 0.19 0.40 -0.75 4.35 4.16 1nd9A9 LEU 9 HB2 -0.02 0.16 -0.17 -0.04 1.64 1.57 1nd9A9 LEU 9 HB3 -0.03 -0.12 -0.27 -0.04 1.64 1.17 1nd9A9 LEU 9 HG -0.04 -0.09 -0.14 -0.04 1.64 1.33 1nd9A9 LEU 9 HD13 -0.02 0.04 -0.08 -0.04 0.93 0.83 1nd9A9 LEU 9 HD23 -0.04 0.02 -0.32 -0.04 0.89 0.51 1nd9A9 ALA 10 H -0.02 -0.14 -0.30 -0.55 8.40 7.39 1nd9A9 ALA 10 HA -0.04 -0.15 0.30 -0.75 4.34 3.70 1nd9A9 ALA 10 HB3 -0.02 0.04 0.17 -0.04 1.41 1.56 1nd9A9 ALA 11 H -0.02 0.85 -0.22 -0.55 8.40 8.46 1nd9A9 ALA 11 HA -0.01 -0.02 0.43 -0.75 4.34 3.99 1nd9A9 ALA 11 HB3 -0.01 0.05 0.06 -0.04 1.41 1.46 1nd9A9 GLU 12 H -0.02 0.35 -0.17 -0.55 8.60 8.22 1nd9A9 GLU 12 HA -0.01 0.04 0.33 -0.75 4.29 3.89 1nd9A9 GLU 12 HB2 -0.02 -0.03 0.33 -0.04 2.09 2.34 1nd9A9 GLU 12 HB3 -0.02 -0.12 0.11 -0.04 1.99 1.92 1nd9A9 GLU 12 HG2 -0.01 0.04 0.03 -0.04 2.34 2.35 1nd9A9 GLU 12 HG3 -0.01 0.04 0.05 -0.04 2.34 2.37 1nd9A9 ARG 13 H -0.03 0.18 -0.10 -0.55 8.46 7.96 1nd9A9 ARG 13 HA -0.02 0.15 0.56 -0.75 4.34 4.28 1nd9A9 ARG 13 HB2 -0.04 -0.16 0.21 -0.04 1.90 1.87 1nd9A9 ARG 13 HB3 -0.03 -0.02 -0.02 -0.04 1.80 1.69 1nd9A9 ARG 13 HG2 -0.04 -0.17 0.09 -0.04 1.67 1.51 1nd9A9 ARG 13 HG3 -0.02 0.19 0.08 -0.04 1.67 1.87 1nd9A9 ARG 13 HD2 -0.03 0.07 -0.05 -0.04 3.22 3.17 1nd9A9 ARG 13 HD3 -0.04 -0.13 0.06 -0.04 3.22 3.07 1nd9A9 GLN 14 H -0.02 0.08 -0.06 -0.55 8.47 7.92 1nd9A9 GLN 14 HA -0.02 -0.07 0.48 -0.75 4.36 4.01 1nd9A9 GLN 14 HB2 -0.01 0.25 -0.38 -0.04 2.15 1.97 1nd9A9 GLN 14 HB3 -0.01 -0.03 0.28 -0.04 2.02 2.22 1nd9A9 GLN 14 HG2 -0.01 -0.06 0.11 -0.04 2.40 2.40 1nd9A9 GLN 14 HG3 -0.01 0.02 0.01 -0.04 2.39 2.38 1nd9A9 GLN 14 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 1nd9A9 GLN 14 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1nd9A9 THR 15 H -0.02 0.10 0.13 -0.55 8.28 7.94 1nd9A9 THR 15 HA -0.01 -0.00 0.33 -0.75 4.39 3.95 1nd9A9 THR 15 HB -0.01 0.24 0.28 -0.04 4.32 4.79 1nd9A9 THR 15 HG23 -0.00 -0.01 0.10 -0.04 1.22 1.27 1nd9A9 SER 16 H -0.03 -0.06 -0.61 -0.55 8.46 7.21 1nd9A9 SER 16 HA -0.03 0.35 0.91 -0.75 4.49 4.96 1nd9A9 SER 16 HB2 -0.02 0.25 -0.18 -0.04 3.95 3.96 1nd9A9 SER 16 HB3 -0.04 -0.31 0.15 -0.04 3.93 3.69 1nd9A9 VAL 17 H -0.06 0.22 0.10 -0.55 8.24 7.94 1nd9A9 VAL 17 HA -0.17 0.10 0.37 -0.75 4.13 3.67 1nd9A9 VAL 17 HB -0.09 -0.04 0.13 -0.04 2.12 2.08 1nd9A9 VAL 17 HG13 -0.05 -0.05 -0.15 -0.04 0.97 0.67 1nd9A9 VAL 17 HG23 -0.10 -0.01 -0.31 -0.04 0.95 0.49 1nd9A9 GLU 18 H -0.05 0.23 -0.09 -0.55 8.60 8.14 1nd9A9 GLU 18 HA -0.04 -0.06 0.36 -0.75 4.29 3.79 1nd9A9 GLU 18 HB2 -0.03 0.02 0.16 -0.04 2.09 2.19 1nd9A9 GLU 18 HB3 -0.03 -0.00 0.05 -0.04 1.99 1.97 1nd9A9 GLU 18 HG2 -0.02 0.10 -0.14 -0.04 2.34 2.24 1nd9A9 GLU 18 HG3 -0.02 -0.16 0.07 -0.04 2.34 2.19 1nd9A9 ARG 19 H -0.04 0.01 -0.41 -0.55 8.46 7.46 1nd9A9 ARG 19 HA -0.03 0.03 0.31 -0.75 4.34 3.90 1nd9A9 ARG 19 HB2 -0.02 -0.11 -0.16 -0.04 1.90 1.56 1nd9A9 ARG 19 HB3 -0.03 0.15 -0.05 -0.04 1.80 1.83 1nd9A9 ARG 19 HG2 -0.01 -0.04 -0.05 -0.04 1.67 1.53 1nd9A9 ARG 19 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.60 1nd9A9 ARG 19 HD2 -0.01 0.25 0.05 -0.04 3.22 3.48 1nd9A9 ARG 19 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1nd9A9 LEU 20 H -0.12 0.50 -0.28 -0.55 8.37 7.92 1nd9A9 LEU 20 HA -0.12 -0.01 0.32 -0.75 4.35 3.78 1nd9A9 LEU 20 HB2 -0.44 0.10 0.11 -0.04 1.64 1.36 1nd9A9 LEU 20 HB3 -1.49 -0.04 -0.06 -0.04 1.64 0.01 1nd9A9 LEU 20 HG -0.20 0.19 -0.24 -0.04 1.64 1.35 1nd9A9 LEU 20 HD13 -0.28 -0.05 -0.05 -0.04 0.93 0.50 1nd9A9 LEU 20 HD23 -0.13 -0.02 -0.21 -0.04 0.89 0.48 1nd9A9 VAL 21 H -0.12 0.56 -0.08 -0.55 8.24 8.05 1nd9A9 VAL 21 HA -0.00 0.15 0.37 -0.75 4.13 3.89 1nd9A9 VAL 21 HB -0.01 -0.12 -0.14 -0.04 2.12 1.81 1nd9A9 VAL 21 HG13 -0.01 -0.05 -0.35 -0.04 0.97 0.53 1nd9A9 VAL 21 HG23 -0.06 0.00 0.08 -0.04 0.95 0.94 1nd9A9 GLN 22 H -0.01 0.33 -0.24 -0.55 8.47 8.01 1nd9A9 GLN 22 HA 0.02 -0.05 0.53 -0.75 4.36 4.11 1nd9A9 GLN 22 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.20 1nd9A9 GLN 22 HB3 -0.01 0.01 0.17 -0.04 2.02 2.15 1nd9A9 GLN 22 HG2 -0.00 0.04 -0.02 -0.04 2.40 2.38 1nd9A9 GLN 22 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 1nd9A9 GLN 22 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 1nd9A9 GLN 22 HE22 0.00 0.03 -0.14 -0.04 7.69 7.54 1nd9A9 GLN 23 H -0.03 0.36 0.10 -0.55 8.47 8.35 1nd9A9 GLN 23 HA -0.11 0.07 0.37 -0.75 4.36 3.93 1nd9A9 GLN 23 HB2 -0.48 -0.05 0.09 -0.04 2.15 1.68 1nd9A9 GLN 23 HB3 -1.25 0.05 0.03 -0.04 2.02 0.80 1nd9A9 GLN 23 HG2 -0.09 0.04 0.13 -0.04 2.40 2.44 1nd9A9 GLN 23 HG3 -0.14 0.00 0.01 -0.04 2.39 2.23 1nd9A9 GLN 23 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 1nd9A9 GLN 23 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 1nd9A9 PHE 24 H 0.34 0.51 -0.21 -0.55 8.34 8.43 1nd9A9 PHE 24 HA 0.30 -0.06 0.32 -0.75 4.62 4.42 1nd9A9 PHE 24 HB2 0.00 0.41 0.01 -0.04 3.15 3.53 1nd9A9 PHE 24 HB3 0.06 -0.13 -0.10 -0.04 3.06 2.84 1nd9A9 PHE 24 HD2 -0.06 0.07 0.03 -0.04 7.28 7.27 1nd9A9 PHE 24 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.33 1nd9A9 PHE 24 HZ 0.10 -0.22 0.01 -0.04 7.32 7.17 1nd9A9 ALA 25 H 0.14 0.49 -0.35 -0.55 8.40 8.14 1nd9A9 ALA 25 HA 0.08 0.27 0.21 -0.75 4.34 4.15 1nd9A9 ALA 25 HB3 0.05 -0.00 0.13 -0.04 1.41 1.55 1nd9A9 ASP 26 H 0.08 0.32 -0.38 -0.55 8.40 7.88 1nd9A9 ASP 26 HA 0.04 -0.03 0.38 -0.75 4.63 4.27 1nd9A9 ASP 26 HB2 0.07 -0.09 0.16 -0.04 2.71 2.80 1nd9A9 ASP 26 HB3 0.15 0.06 0.13 -0.04 2.70 3.00 1nd9A9 ALA 27 H 0.22 0.26 0.02 -0.55 8.40 8.35 1nd9A9 ALA 27 HA -0.22 -0.04 0.31 -0.75 4.34 3.63 1nd9A9 ALA 27 HB3 -0.31 -0.06 0.06 -0.04 1.41 1.05 1nd9A9 GLY 28 H 0.04 0.32 0.03 -0.55 8.43 8.27 1nd9A9 GLY 28 HA2 0.02 0.11 0.26 -0.51 4.01 3.89 1nd9A9 GLY 28 HA3 0.00 0.01 0.55 -0.51 4.01 4.06 1nd9A9 ILE 29 H 0.10 0.46 -0.01 -0.55 8.25 8.24 1nd9A9 ILE 29 HA 0.08 0.14 0.59 -0.75 4.18 4.25 1nd9A9 ILE 29 HB 0.30 0.02 -0.13 -0.04 1.89 2.04 1nd9A9 ILE 29 HG12 0.40 -0.06 -0.13 -0.04 1.49 1.67 1nd9A9 ILE 29 HG13 0.15 0.28 -0.41 -0.04 1.21 1.19 1nd9A9 ILE 29 HG23 0.10 -0.00 0.03 -0.04 0.93 1.02 1nd9A9 ILE 29 HD13 0.14 0.04 -0.23 -0.04 0.88 0.79 1nd9A9 ARG 30 H 0.06 0.01 0.00 -0.55 8.46 7.98 1nd9A9 ARG 30 HA 0.04 0.10 0.58 -0.75 4.34 4.31 1nd9A9 ARG 30 HB2 0.02 -0.17 -0.47 -0.04 1.90 1.24 1nd9A9 ARG 30 HB3 0.02 0.07 0.01 -0.04 1.80 1.86 1nd9A9 ARG 30 HG2 0.03 -0.03 -0.07 -0.04 1.67 1.56 1nd9A9 ARG 30 HG3 0.02 -0.04 -0.11 -0.04 1.67 1.49 1nd9A9 ARG 30 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 1nd9A9 ARG 30 HD3 0.02 0.06 -0.09 -0.04 3.22 3.17 1nd9A9 LYS 31 H 0.03 0.02 0.22 -0.55 8.42 8.14 1nd9A9 LYS 31 HA 0.04 0.42 0.62 -0.75 4.32 4.64 1nd9A9 LYS 31 HB2 0.03 0.01 0.17 -0.04 1.87 2.03 1nd9A9 LYS 31 HB3 0.02 0.04 0.02 -0.04 1.79 1.82 1nd9A9 LYS 31 HG2 0.02 0.04 0.07 -0.04 1.46 1.54 1nd9A9 LYS 31 HG3 0.03 0.04 0.19 -0.04 1.46 1.67 1nd9A9 LYS 31 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 1nd9A9 LYS 31 HD3 0.03 0.03 0.05 -0.04 1.68 1.74 1nd9A9 LYS 31 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1nd9A9 LYS 31 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1nd9A9 SER 32 H 0.01 0.15 -0.11 -0.55 8.46 7.97 1nd9A9 SER 32 HA -0.00 0.01 0.52 -0.75 4.49 4.26 1nd9A9 SER 32 HB2 -0.00 0.00 0.00 -0.04 3.95 3.92 1nd9A9 SER 32 HB3 -0.00 0.08 -0.06 -0.04 3.93 3.91 1nd9A9 ALA 33 H -0.01 -0.09 0.06 -0.55 8.40 7.82 1nd9A9 ALA 33 HA -0.00 -0.03 0.27 -0.75 4.34 3.83 1nd9A9 ALA 33 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1nd9A9 ASP 34 H -0.01 -0.21 -0.10 -0.55 8.40 7.54 1nd9A9 ASP 34 HA -0.01 0.12 0.26 -0.75 4.63 4.25 1nd9A9 ASP 34 HB2 -0.00 -0.09 -0.34 -0.04 2.71 2.23 1nd9A9 ASP 34 HB3 -0.00 0.15 0.19 -0.04 2.70 2.99 1nd9A9 ASP 35 H -0.00 0.19 -0.05 -0.55 8.40 7.99 1nd9A9 ASP 35 HA -0.00 0.05 0.31 -0.75 4.63 4.24 1nd9A9 ASP 35 HB2 0.00 0.08 -0.53 -0.04 2.71 2.22 1nd9A9 ASP 35 HB3 0.00 -0.13 0.17 -0.04 2.70 2.70 1nd9A9 SER 36 H 0.00 0.35 0.10 -0.55 8.46 8.37 1nd9A9 SER 36 HA -0.00 0.13 1.20 -0.75 4.49 5.06 1nd9A9 SER 36 HB2 0.01 -0.00 0.13 -0.04 3.95 4.05 1nd9A9 SER 36 HB3 0.01 0.06 0.04 -0.04 3.93 4.00 1nd9A9 VAL 37 H -0.01 0.61 0.44 -0.55 8.24 8.73 1nd9A9 VAL 37 HA -0.01 0.30 0.71 -0.75 4.13 4.36 1nd9A9 VAL 37 HB -0.03 -0.09 -0.20 -0.04 2.12 1.76 1nd9A9 VAL 37 HG13 -0.03 -0.06 -0.54 -0.04 0.97 0.30 1nd9A9 VAL 37 HG23 -0.08 0.01 -0.19 -0.04 0.95 0.65 1nd9A9 SER 38 H -0.07 0.20 0.09 -0.55 8.46 8.13 1nd9A9 SER 38 HA -0.03 0.18 1.10 -0.75 4.49 4.99 1nd9A9 SER 38 HB2 -0.03 -0.06 0.09 -0.04 3.95 3.92 1nd9A9 SER 38 HB3 -0.01 0.16 -0.01 -0.04 3.93 4.02 1nd9A9 ALA 39 H -0.04 0.44 0.22 -0.55 8.40 8.47 1nd9A9 ALA 39 HA -0.09 -0.08 0.68 -0.75 4.34 4.10 1nd9A9 ALA 39 HB3 -0.04 0.03 -0.01 -0.04 1.41 1.36 1nd9A9 GLN 40 H -0.06 0.05 0.19 -0.55 8.47 8.10 1nd9A9 GLN 40 HA -0.03 0.00 0.35 -0.75 4.36 3.93 1nd9A9 GLN 40 HB2 -0.01 0.32 0.28 -0.04 2.15 2.69 1nd9A9 GLN 40 HB3 -0.00 -0.01 0.18 -0.04 2.02 2.14 1nd9A9 GLN 40 HG2 -0.02 -0.11 -0.13 -0.04 2.40 2.10 1nd9A9 GLN 40 HG3 -0.02 0.12 -0.50 -0.04 2.39 1.96 1nd9A9 GLN 40 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.95 1nd9A9 GLN 40 HE22 -0.01 -0.06 -0.01 -0.04 7.69 7.57 1nd9A9 GLU 41 H -0.14 0.05 -0.41 -0.55 8.60 7.55 1nd9A9 GLU 41 HA 0.03 0.22 0.46 -0.75 4.29 4.25 1nd9A9 GLU 41 HB2 -0.45 0.19 0.03 -0.04 2.09 1.82 1nd9A9 GLU 41 HB3 -1.53 -0.07 -0.07 -0.04 1.99 0.28 1nd9A9 GLU 41 HG2 -0.17 -0.01 -0.05 -0.04 2.34 2.07 1nd9A9 GLU 41 HG3 0.27 0.00 -0.04 -0.04 2.34 2.54 1nd9A9 LYS 42 H -0.11 -0.03 -0.22 -0.55 8.42 7.51 1nd9A9 LYS 42 HA -0.03 0.02 0.22 -0.75 4.32 3.79 1nd9A9 LYS 42 HB2 0.01 0.12 -0.05 -0.04 1.87 1.91 1nd9A9 LYS 42 HB3 -0.04 -0.10 0.03 -0.04 1.79 1.64 1nd9A9 LYS 42 HG2 -0.02 -0.09 -0.05 -0.04 1.46 1.26 1nd9A9 LYS 42 HG3 0.01 -0.05 -0.21 -0.04 1.46 1.16 1nd9A9 LYS 42 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 1nd9A9 LYS 42 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 1nd9A9 LYS 42 HE2 0.02 0.04 -0.08 -0.04 2.99 2.93 1nd9A9 LYS 42 HE3 0.03 0.03 -0.36 -0.04 2.99 2.65 1nd9A9 GLN 43 H 0.06 0.13 -0.80 -0.55 8.47 7.32 1nd9A9 GLN 43 HA 0.07 0.05 0.36 -0.75 4.36 4.08 1nd9A9 GLN 43 HB2 0.07 0.08 0.08 -0.04 2.15 2.35 1nd9A9 GLN 43 HB3 0.09 0.04 -0.02 -0.04 2.02 2.09 1nd9A9 GLN 43 HG2 0.04 0.03 -0.00 -0.04 2.40 2.42 1nd9A9 GLN 43 HG3 0.04 -0.02 0.03 -0.04 2.39 2.40 1nd9A9 GLN 43 HE21 0.04 0.01 0.02 -0.04 6.97 7.00 1nd9A9 GLN 43 HE22 0.02 0.00 0.02 -0.04 7.69 7.70 1nd9A9 THR 44 H 0.32 0.38 0.05 -0.55 8.28 8.49 1nd9A9 THR 44 HA 0.07 0.08 0.43 -0.75 4.39 4.21 1nd9A9 THR 44 HB -0.61 -0.01 -0.09 -0.04 4.32 3.56 1nd9A9 THR 44 HG23 -0.16 0.02 -0.01 -0.04 1.22 1.02 1nd9A9 LEU 45 H 0.74 0.24 -0.34 -0.55 8.37 8.46 1nd9A9 LEU 45 HA 0.48 0.01 0.27 -0.75 4.35 4.35 1nd9A9 LEU 45 HB2 0.30 -0.11 -0.03 -0.04 1.64 1.76 1nd9A9 LEU 45 HB3 0.16 0.14 0.05 -0.04 1.64 1.94 1nd9A9 LEU 45 HG 0.05 -0.02 -0.10 -0.04 1.64 1.53 1nd9A9 LEU 45 HD13 0.07 0.01 -0.17 -0.04 0.93 0.80 1nd9A9 LEU 45 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.80 1nd9A9 ILE 46 H 0.15 0.39 -0.31 -0.55 8.25 7.93 1nd9A9 ILE 46 HA 0.07 -0.01 0.35 -0.75 4.18 3.83 1nd9A9 ILE 46 HB 0.06 0.18 0.12 -0.04 1.89 2.21 1nd9A9 ILE 46 HG12 0.08 0.20 0.13 -0.04 1.49 1.85 1nd9A9 ILE 46 HG13 0.04 -0.04 0.04 -0.04 1.21 1.22 1nd9A9 ILE 46 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.88 1nd9A9 ILE 46 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 1nd9A9 ASP 47 H 0.08 0.18 -0.33 -0.55 8.40 7.78 1nd9A9 ASP 47 HA -0.01 -0.08 0.31 -0.75 4.63 4.10 1nd9A9 ASP 47 HB2 -0.02 -0.11 0.23 -0.04 2.71 2.77 1nd9A9 ASP 47 HB3 -0.17 0.01 0.07 -0.04 2.70 2.56 1nd9A9 HIS 48 H 0.13 0.40 -0.15 -0.55 8.41 8.24 1nd9A9 HIS 48 HA -0.06 0.00 0.29 -0.75 4.63 4.10 1nd9A9 HIS 48 HB2 0.00 0.15 0.15 -0.04 3.26 3.52 1nd9A9 HIS 48 HB3 -0.02 -0.03 -0.03 -0.04 3.20 3.07 1nd9A9 HIS 48 HD2 -0.08 0.05 -0.04 -0.04 6.97 6.87 1nd9A9 HIS 48 HE1 -1.99 -0.09 -0.24 -0.04 7.75 5.39 1nd9A9 LEU 49 H 0.11 0.34 -0.22 -0.55 8.37 8.06 1nd9A9 LEU 49 HA 0.05 -0.04 0.39 -0.75 4.35 3.99 1nd9A9 LEU 49 HB2 0.06 0.07 0.20 -0.04 1.64 1.92 1nd9A9 LEU 49 HB3 0.03 -0.04 0.08 -0.04 1.64 1.67 1nd9A9 LEU 49 HG 0.03 -0.06 0.02 -0.04 1.64 1.58 1nd9A9 LEU 49 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 1nd9A9 LEU 49 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1nd9A9 ASN 50 H 0.03 0.40 0.00 -0.55 8.53 8.41 1nd9A9 ASN 50 HA 0.01 0.02 0.28 -0.75 4.76 4.31 1nd9A9 ASN 50 HB2 0.01 0.07 0.05 -0.04 2.88 2.97 1nd9A9 ASN 50 HB3 0.00 -0.03 0.05 -0.04 2.79 2.78 1nd9A9 ASN 50 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 1nd9A9 ASN 50 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66