============================================================================= 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 -3.188 4.529 -2.517 -99.200 -91.000 HIS 47 0.900 -7.277 2.617 -4.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nd9A4 THR 2 HA -0.02 -0.05 0.11 -0.75 4.39 3.68 1nd9A4 THR 2 HB -0.02 0.01 0.05 -0.04 4.32 4.31 1nd9A4 THR 2 HG23 -0.04 0.01 -0.05 -0.04 1.22 1.10 1nd9A4 ASP 3 H -0.02 0.33 0.14 -0.55 8.40 8.31 1nd9A4 ASP 3 HA -0.03 0.00 1.14 -0.75 4.63 4.99 1nd9A4 ASP 3 HB2 -0.02 0.05 0.10 -0.04 2.71 2.80 1nd9A4 ASP 3 HB3 -0.03 0.02 -0.01 -0.04 2.70 2.64 1nd9A4 VAL 4 H -0.02 0.34 0.23 -0.55 8.24 8.24 1nd9A4 VAL 4 HA -0.01 0.23 0.75 -0.75 4.13 4.35 1nd9A4 VAL 4 HB -0.01 -0.10 -0.15 -0.04 2.12 1.82 1nd9A4 VAL 4 HG13 -0.00 0.03 0.09 -0.04 0.97 1.05 1nd9A4 VAL 4 HG23 -0.01 0.03 -0.35 -0.04 0.95 0.58 1nd9A4 THR 5 H -0.00 0.17 0.16 -0.55 8.28 8.06 1nd9A4 THR 5 HA -0.00 0.13 0.90 -0.75 4.39 4.66 1nd9A4 THR 5 HB 0.00 0.35 0.26 -0.04 4.32 4.88 1nd9A4 THR 5 HG23 -0.00 -0.00 0.10 -0.04 1.22 1.27 1nd9A4 ILE 6 H 0.00 0.22 -0.16 -0.55 8.25 7.77 1nd9A4 ILE 6 HA 0.01 -0.09 0.22 -0.75 4.18 3.55 1nd9A4 ILE 6 HB 0.01 0.26 -0.47 -0.04 1.89 1.64 1nd9A4 ILE 6 HG12 0.01 -0.28 0.04 -0.04 1.49 1.22 1nd9A4 ILE 6 HG13 0.02 0.20 -0.07 -0.04 1.21 1.31 1nd9A4 ILE 6 HG23 0.01 -0.03 -0.34 -0.04 0.93 0.53 1nd9A4 ILE 6 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 1nd9A4 LYS 7 H 0.01 0.03 0.10 -0.55 8.42 8.00 1nd9A4 LYS 7 HA 0.00 0.05 0.41 -0.75 4.32 4.03 1nd9A4 LYS 7 HB2 0.00 -0.04 0.06 -0.04 1.87 1.86 1nd9A4 LYS 7 HB3 0.00 0.04 0.42 -0.04 1.79 2.21 1nd9A4 LYS 7 HG2 0.00 -0.06 0.05 -0.04 1.46 1.41 1nd9A4 LYS 7 HG3 0.00 0.11 0.01 -0.04 1.46 1.55 1nd9A4 LYS 7 HD2 0.00 0.08 -0.04 -0.04 1.69 1.69 1nd9A4 LYS 7 HD3 0.00 -0.04 -0.36 -0.04 1.68 1.23 1nd9A4 LYS 7 HE2 0.00 -0.04 -0.06 -0.04 2.99 2.85 1nd9A4 LYS 7 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1nd9A4 THR 8 H 0.00 0.43 -0.13 -0.55 8.28 8.03 1nd9A4 THR 8 HA 0.00 0.13 0.40 -0.75 4.39 4.17 1nd9A4 THR 8 HB 0.00 0.04 0.06 -0.04 4.32 4.38 1nd9A4 THR 8 HG23 0.00 0.03 0.02 -0.04 1.22 1.22 1nd9A4 LEU 9 H 0.00 0.31 -0.23 -0.55 8.37 7.91 1nd9A4 LEU 9 HA 0.00 0.18 0.39 -0.75 4.35 4.17 1nd9A4 LEU 9 HB2 -0.00 0.20 -0.16 -0.04 1.64 1.64 1nd9A4 LEU 9 HB3 0.00 -0.14 -0.27 -0.04 1.64 1.19 1nd9A4 LEU 9 HG 0.00 -0.12 -0.17 -0.04 1.64 1.31 1nd9A4 LEU 9 HD13 -0.00 0.04 -0.07 -0.04 0.93 0.86 1nd9A4 LEU 9 HD23 -0.01 0.02 -0.36 -0.04 0.89 0.51 1nd9A4 ALA 10 H 0.00 -0.13 -0.32 -0.55 8.40 7.41 1nd9A4 ALA 10 HA 0.01 -0.10 0.25 -0.75 4.34 3.74 1nd9A4 ALA 10 HB3 0.01 0.04 0.17 -0.04 1.41 1.58 1nd9A4 ALA 11 H 0.00 0.78 -0.25 -0.55 8.40 8.38 1nd9A4 ALA 11 HA 0.00 -0.03 0.45 -0.75 4.34 4.01 1nd9A4 ALA 11 HB3 0.00 0.04 0.07 -0.04 1.41 1.49 1nd9A4 GLU 12 H 0.00 0.36 -0.17 -0.55 8.60 8.24 1nd9A4 GLU 12 HA 0.00 0.03 0.33 -0.75 4.29 3.91 1nd9A4 GLU 12 HB2 0.00 0.03 0.29 -0.04 2.09 2.37 1nd9A4 GLU 12 HB3 0.00 -0.13 0.20 -0.04 1.99 2.03 1nd9A4 GLU 12 HG2 0.00 0.04 0.04 -0.04 2.34 2.38 1nd9A4 GLU 12 HG3 0.00 -0.05 0.00 -0.04 2.34 2.25 1nd9A4 ARG 13 H 0.01 0.16 -0.10 -0.55 8.46 7.97 1nd9A4 ARG 13 HA 0.01 0.15 0.58 -0.75 4.34 4.33 1nd9A4 ARG 13 HB2 0.01 -0.39 0.19 -0.04 1.90 1.67 1nd9A4 ARG 13 HB3 0.01 0.14 0.07 -0.04 1.80 1.98 1nd9A4 ARG 13 HG2 0.01 0.10 0.06 -0.04 1.67 1.79 1nd9A4 ARG 13 HG3 0.01 -0.23 0.14 -0.04 1.67 1.55 1nd9A4 ARG 13 HD2 0.01 0.02 0.06 -0.04 3.22 3.26 1nd9A4 ARG 13 HD3 0.01 -0.08 0.08 -0.04 3.22 3.19 1nd9A4 GLN 14 H 0.01 0.00 -0.07 -0.55 8.47 7.87 1nd9A4 GLN 14 HA 0.00 -0.08 0.49 -0.75 4.36 4.02 1nd9A4 GLN 14 HB2 0.00 0.21 -0.22 -0.04 2.15 2.10 1nd9A4 GLN 14 HB3 0.00 0.15 0.47 -0.04 2.02 2.60 1nd9A4 GLN 14 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 1nd9A4 GLN 14 HG3 0.00 -0.12 0.01 -0.04 2.39 2.24 1nd9A4 GLN 14 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1nd9A4 GLN 14 HE22 0.00 -0.01 0.01 -0.04 7.69 7.64 1nd9A4 THR 15 H 0.00 0.12 0.15 -0.55 8.28 8.00 1nd9A4 THR 15 HA -0.00 -0.00 0.33 -0.75 4.39 3.97 1nd9A4 THR 15 HB 0.00 0.24 0.15 -0.04 4.32 4.67 1nd9A4 THR 15 HG23 -0.00 -0.00 0.11 -0.04 1.22 1.29 1nd9A4 SER 16 H 0.01 -0.12 -0.60 -0.55 8.46 7.21 1nd9A4 SER 16 HA 0.02 0.31 0.83 -0.75 4.49 4.90 1nd9A4 SER 16 HB2 0.01 0.14 -0.19 -0.04 3.95 3.87 1nd9A4 SER 16 HB3 0.02 -0.20 0.13 -0.04 3.93 3.85 1nd9A4 VAL 17 H 0.02 0.24 0.11 -0.55 8.24 8.06 1nd9A4 VAL 17 HA 0.05 0.08 0.39 -0.75 4.13 3.89 1nd9A4 VAL 17 HB 0.02 -0.08 0.17 -0.04 2.12 2.18 1nd9A4 VAL 17 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.77 1nd9A4 VAL 17 HG23 0.01 -0.01 -0.27 -0.04 0.95 0.64 1nd9A4 GLU 18 H 0.01 0.31 -0.05 -0.55 8.60 8.33 1nd9A4 GLU 18 HA 0.01 -0.07 0.38 -0.75 4.29 3.86 1nd9A4 GLU 18 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 1nd9A4 GLU 18 HB3 0.00 -0.00 0.05 -0.04 1.99 2.00 1nd9A4 GLU 18 HG2 0.00 0.10 -0.13 -0.04 2.34 2.27 1nd9A4 GLU 18 HG3 0.00 -0.15 0.08 -0.04 2.34 2.23 1nd9A4 ARG 19 H 0.01 0.02 -0.42 -0.55 8.46 7.52 1nd9A4 ARG 19 HA -0.02 0.04 0.34 -0.75 4.34 3.95 1nd9A4 ARG 19 HB2 -0.00 0.24 -0.04 -0.04 1.90 2.05 1nd9A4 ARG 19 HB3 -0.03 0.02 -0.08 -0.04 1.80 1.66 1nd9A4 ARG 19 HG2 -0.01 -0.13 -0.04 -0.04 1.67 1.45 1nd9A4 ARG 19 HG3 -0.01 0.07 -0.18 -0.04 1.67 1.51 1nd9A4 ARG 19 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.14 1nd9A4 ARG 19 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1nd9A4 LEU 20 H 0.04 0.50 -0.17 -0.55 8.37 8.20 1nd9A4 LEU 20 HA 0.10 -0.03 0.30 -0.75 4.35 3.95 1nd9A4 LEU 20 HB2 0.11 0.10 0.19 -0.04 1.64 2.01 1nd9A4 LEU 20 HB3 0.37 -0.02 -0.06 -0.04 1.64 1.90 1nd9A4 LEU 20 HG 0.07 0.27 -0.58 -0.04 1.64 1.36 1nd9A4 LEU 20 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.92 1nd9A4 LEU 20 HD23 0.16 -0.02 -0.30 -0.04 0.89 0.69 1nd9A4 VAL 21 H 0.06 0.61 -0.07 -0.55 8.24 8.29 1nd9A4 VAL 21 HA 0.10 0.07 0.35 -0.75 4.13 3.90 1nd9A4 VAL 21 HB 0.03 -0.18 0.05 -0.04 2.12 1.98 1nd9A4 VAL 21 HG13 0.02 -0.07 0.09 -0.04 0.97 0.96 1nd9A4 VAL 21 HG23 0.03 -0.00 -0.37 -0.04 0.95 0.56 1nd9A4 GLN 22 H 0.00 0.33 -0.27 -0.55 8.47 7.99 1nd9A4 GLN 22 HA -0.00 -0.04 0.47 -0.75 4.36 4.04 1nd9A4 GLN 22 HB2 -0.02 -0.06 0.13 -0.04 2.15 2.16 1nd9A4 GLN 22 HB3 -0.06 0.02 0.20 -0.04 2.02 2.14 1nd9A4 GLN 22 HG2 -0.02 0.03 -0.05 -0.04 2.40 2.31 1nd9A4 GLN 22 HG3 -0.02 -0.04 0.01 -0.04 2.39 2.31 1nd9A4 GLN 22 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.88 1nd9A4 GLN 22 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.62 1nd9A4 GLN 23 H -0.16 0.35 0.07 -0.55 8.47 8.18 1nd9A4 GLN 23 HA -0.25 0.06 0.36 -0.75 4.36 3.78 1nd9A4 GLN 23 HB2 -0.94 -0.08 0.07 -0.04 2.15 1.16 1nd9A4 GLN 23 HB3 -1.47 0.05 0.02 -0.04 2.02 0.57 1nd9A4 GLN 23 HG2 -0.22 -0.04 0.06 -0.04 2.40 2.16 1nd9A4 GLN 23 HG3 -0.26 0.04 -0.03 -0.04 2.39 2.10 1nd9A4 GLN 23 HE21 -0.13 -0.07 -0.11 -0.04 6.97 6.62 1nd9A4 GLN 23 HE22 -0.09 0.06 -0.06 -0.04 7.69 7.56 1nd9A4 PHE 24 H -0.22 0.51 -0.11 -0.55 8.34 7.98 1nd9A4 PHE 24 HA 0.32 -0.05 0.34 -0.75 4.62 4.48 1nd9A4 PHE 24 HB2 0.01 0.39 0.00 -0.04 3.15 3.50 1nd9A4 PHE 24 HB3 0.05 -0.08 -0.11 -0.04 3.06 2.89 1nd9A4 PHE 24 HD2 0.08 -0.08 -0.04 -0.04 7.28 7.19 1nd9A4 PHE 24 HE2 0.06 -0.08 -0.18 -0.04 7.38 7.14 1nd9A4 PHE 24 HZ 0.08 0.01 -0.17 -0.04 7.32 7.20 1nd9A4 ALA 25 H 0.12 0.55 -0.33 -0.55 8.40 8.19 1nd9A4 ALA 25 HA 0.10 0.25 0.06 -0.75 4.34 3.99 1nd9A4 ALA 25 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 1nd9A4 ASP 26 H 0.08 0.36 -0.31 -0.55 8.40 7.97 1nd9A4 ASP 26 HA 0.06 -0.02 0.40 -0.75 4.63 4.31 1nd9A4 ASP 26 HB2 0.07 0.09 0.23 -0.04 2.71 3.05 1nd9A4 ASP 26 HB3 0.12 -0.03 0.00 -0.04 2.70 2.75 1nd9A4 ALA 27 H 0.35 0.33 0.01 -0.55 8.40 8.54 1nd9A4 ALA 27 HA -0.08 -0.03 0.32 -0.75 4.34 3.79 1nd9A4 ALA 27 HB3 0.14 -0.08 0.07 -0.04 1.41 1.50 1nd9A4 GLY 28 H 0.28 0.26 0.05 -0.55 8.43 8.48 1nd9A4 GLY 28 HA2 0.07 0.13 0.28 -0.51 4.01 3.99 1nd9A4 GLY 28 HA3 0.08 -0.02 0.45 -0.51 4.01 4.00 1nd9A4 ILE 29 H 0.15 0.52 -0.02 -0.55 8.25 8.36 1nd9A4 ILE 29 HA 0.02 0.14 0.61 -0.75 4.18 4.20 1nd9A4 ILE 29 HB 0.13 0.06 -0.14 -0.04 1.89 1.91 1nd9A4 ILE 29 HG12 0.35 -0.11 -0.33 -0.04 1.49 1.36 1nd9A4 ILE 29 HG13 -0.64 -0.07 -0.13 -0.04 1.21 0.33 1nd9A4 ILE 29 HG23 -0.10 -0.01 0.02 -0.04 0.93 0.80 1nd9A4 ILE 29 HD13 -0.11 0.05 -0.19 -0.04 0.88 0.59 1nd9A4 ARG 30 H 0.01 -0.00 -0.00 -0.55 8.46 7.92 1nd9A4 ARG 30 HA 0.03 0.11 0.59 -0.75 4.34 4.31 1nd9A4 ARG 30 HB2 0.01 -0.13 -0.55 -0.04 1.90 1.20 1nd9A4 ARG 30 HB3 0.01 0.02 0.03 -0.04 1.80 1.82 1nd9A4 ARG 30 HG2 0.00 0.00 -0.05 -0.04 1.67 1.59 1nd9A4 ARG 30 HG3 0.01 0.02 -0.11 -0.04 1.67 1.55 1nd9A4 ARG 30 HD2 -0.01 -0.11 -0.26 -0.04 3.22 2.80 1nd9A4 ARG 30 HD3 -0.01 -0.04 -0.08 -0.04 3.22 3.05 1nd9A4 LYS 31 H 0.03 0.03 0.21 -0.55 8.42 8.13 1nd9A4 LYS 31 HA 0.04 0.24 0.62 -0.75 4.32 4.45 1nd9A4 LYS 31 HB2 0.02 0.01 0.16 -0.04 1.87 2.02 1nd9A4 LYS 31 HB3 0.02 0.07 0.01 -0.04 1.79 1.85 1nd9A4 LYS 31 HG2 0.01 0.03 0.07 -0.04 1.46 1.53 1nd9A4 LYS 31 HG3 0.02 0.00 0.15 -0.04 1.46 1.60 1nd9A4 LYS 31 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1nd9A4 LYS 31 HD3 0.03 0.05 0.02 -0.04 1.68 1.73 1nd9A4 LYS 31 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1nd9A4 LYS 31 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1nd9A4 SER 32 H 0.02 0.15 0.03 -0.55 8.46 8.11 1nd9A4 SER 32 HA 0.01 -0.01 0.48 -0.75 4.49 4.21 1nd9A4 SER 32 HB2 0.01 -0.13 0.10 -0.04 3.95 3.88 1nd9A4 SER 32 HB3 0.01 0.03 -0.08 -0.04 3.93 3.85 1nd9A4 ALA 33 H 0.01 -0.05 0.07 -0.55 8.40 7.88 1nd9A4 ALA 33 HA 0.00 -0.03 0.28 -0.75 4.34 3.84 1nd9A4 ALA 33 HB3 0.00 0.04 0.12 -0.04 1.41 1.54 1nd9A4 ASP 34 H 0.00 -0.18 -0.12 -0.55 8.40 7.55 1nd9A4 ASP 34 HA 0.00 0.11 0.21 -0.75 4.63 4.20 1nd9A4 ASP 34 HB2 0.00 -0.12 -0.21 -0.04 2.71 2.35 1nd9A4 ASP 34 HB3 0.00 0.23 0.19 -0.04 2.70 3.08 1nd9A4 ASP 35 H 0.00 0.16 -0.08 -0.55 8.40 7.93 1nd9A4 ASP 35 HA 0.00 0.06 0.31 -0.75 4.63 4.25 1nd9A4 ASP 35 HB2 0.00 0.42 0.35 -0.04 2.71 3.44 1nd9A4 ASP 35 HB3 0.01 -0.01 -0.25 -0.04 2.70 2.41 1nd9A4 SER 36 H 0.01 0.35 0.10 -0.55 8.46 8.38 1nd9A4 SER 36 HA 0.00 0.13 1.18 -0.75 4.49 5.05 1nd9A4 SER 36 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 1nd9A4 SER 36 HB3 0.00 0.06 0.04 -0.04 3.93 3.99 1nd9A4 VAL 37 H -0.00 0.60 0.42 -0.55 8.24 8.71 1nd9A4 VAL 37 HA 0.01 0.28 0.71 -0.75 4.13 4.37 1nd9A4 VAL 37 HB 0.01 -0.09 -0.20 -0.04 2.12 1.80 1nd9A4 VAL 37 HG13 -0.00 -0.05 -0.55 -0.04 0.97 0.33 1nd9A4 VAL 37 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 1nd9A4 SER 38 H -0.01 0.19 0.09 -0.55 8.46 8.18 1nd9A4 SER 38 HA -0.05 0.20 1.10 -0.75 4.49 4.99 1nd9A4 SER 38 HB2 -0.10 0.02 -0.02 -0.04 3.95 3.80 1nd9A4 SER 38 HB3 -0.18 -0.08 0.09 -0.04 3.93 3.72 1nd9A4 ALA 39 H -0.03 0.43 0.19 -0.55 8.40 8.44 1nd9A4 ALA 39 HA -0.01 -0.09 0.61 -0.75 4.34 4.10 1nd9A4 ALA 39 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 1nd9A4 GLN 40 H -0.00 0.06 0.19 -0.55 8.47 8.17 1nd9A4 GLN 40 HA 0.01 -0.02 0.35 -0.75 4.36 3.94 1nd9A4 GLN 40 HB2 -0.02 0.27 -0.27 -0.04 2.15 2.08 1nd9A4 GLN 40 HB3 -0.01 0.04 0.20 -0.04 2.02 2.21 1nd9A4 GLN 40 HG2 0.00 0.01 0.06 -0.04 2.40 2.43 1nd9A4 GLN 40 HG3 -0.00 -0.09 -0.03 -0.04 2.39 2.22 1nd9A4 GLN 40 HE21 -0.00 -0.06 -0.05 -0.04 6.97 6.81 1nd9A4 GLN 40 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 1nd9A4 GLU 41 H -0.02 0.08 -0.60 -0.55 8.60 7.51 1nd9A4 GLU 41 HA -0.15 0.21 0.31 -0.75 4.29 3.91 1nd9A4 GLU 41 HB2 -0.08 0.21 0.00 -0.04 2.09 2.19 1nd9A4 GLU 41 HB3 0.02 -0.10 -0.11 -0.04 1.99 1.76 1nd9A4 GLU 41 HG2 -0.38 0.07 -0.11 -0.04 2.34 1.88 1nd9A4 GLU 41 HG3 -0.74 -0.02 -0.05 -0.04 2.34 1.49 1nd9A4 LYS 42 H 0.07 -0.08 -0.54 -0.55 8.42 7.31 1nd9A4 LYS 42 HA 0.09 -0.02 0.25 -0.75 4.32 3.89 1nd9A4 LYS 42 HB2 0.05 0.16 -0.14 -0.04 1.87 1.89 1nd9A4 LYS 42 HB3 0.06 0.08 -0.11 -0.04 1.79 1.78 1nd9A4 LYS 42 HG2 0.04 -0.13 0.03 -0.04 1.46 1.36 1nd9A4 LYS 42 HG3 0.03 0.04 0.00 -0.04 1.46 1.49 1nd9A4 LYS 42 HD2 0.03 0.03 -0.05 -0.04 1.69 1.67 1nd9A4 LYS 42 HD3 0.03 0.00 0.00 -0.04 1.68 1.68 1nd9A4 LYS 42 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 1nd9A4 LYS 42 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1nd9A4 GLN 43 H 0.15 0.21 -0.15 -0.55 8.47 8.12 1nd9A4 GLN 43 HA 0.11 -0.04 0.36 -0.75 4.36 4.04 1nd9A4 GLN 43 HB2 0.24 0.20 0.18 -0.04 2.15 2.73 1nd9A4 GLN 43 HB3 0.26 -0.04 0.01 -0.04 2.02 2.22 1nd9A4 GLN 43 HG2 0.09 0.04 0.04 -0.04 2.40 2.53 1nd9A4 GLN 43 HG3 0.08 -0.06 0.09 -0.04 2.39 2.46 1nd9A4 GLN 43 HE21 0.06 -0.09 -0.01 -0.04 6.97 6.89 1nd9A4 GLN 43 HE22 0.04 0.04 -0.01 -0.04 7.69 7.72 1nd9A4 THR 44 H 0.50 0.18 -0.94 -0.55 8.28 7.47 1nd9A4 THR 44 HA -0.42 0.02 0.29 -0.75 4.39 3.53 1nd9A4 THR 44 HB 0.15 -0.07 -0.09 -0.04 4.32 4.27 1nd9A4 THR 44 HG23 -0.18 -0.00 -0.29 -0.04 1.22 0.70 1nd9A4 LEU 45 H 0.01 0.43 -0.10 -0.55 8.37 8.17 1nd9A4 LEU 45 HA -0.04 0.03 0.34 -0.75 4.35 3.93 1nd9A4 LEU 45 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 1nd9A4 LEU 45 HB3 -0.00 0.04 -0.03 -0.04 1.64 1.61 1nd9A4 LEU 45 HG 0.00 -0.04 0.06 -0.04 1.64 1.63 1nd9A4 LEU 45 HD13 0.01 0.02 0.04 -0.04 0.93 0.95 1nd9A4 LEU 45 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.80 1nd9A4 ILE 46 H 0.03 0.09 -0.17 -0.55 8.25 7.65 1nd9A4 ILE 46 HA 0.01 0.06 0.46 -0.75 4.18 3.95 1nd9A4 ILE 46 HB 0.03 -0.05 0.07 -0.04 1.89 1.89 1nd9A4 ILE 46 HG12 0.02 0.00 -0.03 -0.04 1.49 1.44 1nd9A4 ILE 46 HG13 0.01 0.03 -0.02 -0.04 1.21 1.19 1nd9A4 ILE 46 HG23 0.04 0.04 0.03 -0.04 0.93 1.00 1nd9A4 ILE 46 HD13 0.01 -0.00 -0.00 -0.04 0.88 0.84 1nd9A4 ASP 47 H 0.04 0.74 0.04 -0.55 8.40 8.68 1nd9A4 ASP 47 HA -0.01 0.02 0.33 -0.75 4.63 4.22 1nd9A4 ASP 47 HB2 0.06 0.06 0.04 -0.04 2.71 2.82 1nd9A4 ASP 47 HB3 -0.12 -0.10 0.03 -0.04 2.70 2.47 1nd9A4 HIS 48 H 0.07 0.24 0.01 -0.55 8.41 8.18 1nd9A4 HIS 48 HA -0.09 0.02 0.29 -0.75 4.63 4.10 1nd9A4 HIS 48 HB2 -0.15 0.15 0.10 -0.04 3.26 3.32 1nd9A4 HIS 48 HB3 -0.11 -0.02 -0.04 -0.04 3.20 2.99 1nd9A4 HIS 48 HD2 -0.13 0.05 -0.03 -0.04 6.97 6.82 1nd9A4 HIS 48 HE1 -1.92 -0.07 -0.12 -0.04 7.75 5.60 1nd9A4 LEU 49 H 0.04 0.28 -0.32 -0.55 8.37 7.83 1nd9A4 LEU 49 HA 0.01 -0.05 0.37 -0.75 4.35 3.93 1nd9A4 LEU 49 HB2 -0.00 0.02 0.20 -0.04 1.64 1.82 1nd9A4 LEU 49 HB3 0.00 -0.02 0.24 -0.04 1.64 1.82 1nd9A4 LEU 49 HG -0.00 -0.02 -0.03 -0.04 1.64 1.55 1nd9A4 LEU 49 HD13 -0.00 -0.03 0.00 -0.04 0.93 0.86 1nd9A4 LEU 49 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 1nd9A4 ASN 50 H 0.00 0.41 -0.04 -0.55 8.53 8.36 1nd9A4 ASN 50 HA -0.00 -0.02 0.24 -0.75 4.76 4.23 1nd9A4 ASN 50 HB2 0.00 -0.02 0.14 -0.04 2.88 2.96 1nd9A4 ASN 50 HB3 -0.01 0.04 0.10 -0.04 2.79 2.88 1nd9A4 ASN 50 HD21 0.00 -0.02 0.02 -0.04 7.03 7.00 1nd9A4 ASN 50 HD22 -0.00 -0.05 0.01 -0.04 7.74 7.67