============================================================================= 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 -3.297 4.470 -2.530 -99.200 -91.000 HIS 47 0.900 -7.442 2.486 -4.131 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nd9A2 THR 2 HA -0.02 -0.04 0.21 -0.75 4.39 3.78 1nd9A2 THR 2 HB -0.01 0.02 0.03 -0.04 4.32 4.32 1nd9A2 THR 2 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.03 1nd9A2 ASP 3 H -0.02 0.15 0.12 -0.55 8.40 8.10 1nd9A2 ASP 3 HA -0.03 -0.08 1.00 -0.75 4.63 4.78 1nd9A2 ASP 3 HB2 -0.02 -0.00 0.12 -0.04 2.71 2.77 1nd9A2 ASP 3 HB3 -0.02 0.08 -0.05 -0.04 2.70 2.68 1nd9A2 VAL 4 H -0.01 0.27 0.23 -0.55 8.24 8.18 1nd9A2 VAL 4 HA -0.01 0.19 0.78 -0.75 4.13 4.34 1nd9A2 VAL 4 HB -0.00 -0.09 -0.16 -0.04 2.12 1.83 1nd9A2 VAL 4 HG13 -0.00 0.02 0.06 -0.04 0.97 1.01 1nd9A2 VAL 4 HG23 -0.01 0.08 -0.42 -0.04 0.95 0.56 1nd9A2 THR 5 H -0.00 0.15 0.16 -0.55 8.28 8.04 1nd9A2 THR 5 HA 0.00 -0.04 0.84 -0.75 4.39 4.43 1nd9A2 THR 5 HB 0.00 0.22 0.20 -0.04 4.32 4.71 1nd9A2 THR 5 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23 1nd9A2 ILE 6 H 0.00 0.13 0.09 -0.55 8.25 7.93 1nd9A2 ILE 6 HA 0.01 -0.03 0.28 -0.75 4.18 3.68 1nd9A2 ILE 6 HB 0.01 0.13 -0.02 -0.04 1.89 1.98 1nd9A2 ILE 6 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.42 1nd9A2 ILE 6 HG13 0.01 -0.14 -0.51 -0.04 1.21 0.53 1nd9A2 ILE 6 HG23 0.01 0.05 -0.38 -0.04 0.93 0.57 1nd9A2 ILE 6 HD13 0.01 0.02 0.10 -0.04 0.88 0.97 1nd9A2 LYS 7 H 0.01 0.08 0.16 -0.55 8.42 8.11 1nd9A2 LYS 7 HA 0.00 0.05 0.45 -0.75 4.32 4.08 1nd9A2 LYS 7 HB2 0.00 -0.22 0.03 -0.04 1.87 1.64 1nd9A2 LYS 7 HB3 0.00 0.13 0.60 -0.04 1.79 2.48 1nd9A2 LYS 7 HG2 0.00 0.11 0.03 -0.04 1.46 1.56 1nd9A2 LYS 7 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.36 1nd9A2 LYS 7 HD2 0.00 0.05 -0.07 -0.04 1.69 1.63 1nd9A2 LYS 7 HD3 0.00 0.12 -0.03 -0.04 1.68 1.73 1nd9A2 LYS 7 HE2 0.00 -0.00 0.04 -0.04 2.99 2.98 1nd9A2 LYS 7 HE3 0.00 -0.27 0.07 -0.04 2.99 2.74 1nd9A2 THR 8 H 0.00 0.44 -0.03 -0.55 8.28 8.14 1nd9A2 THR 8 HA 0.00 0.10 0.37 -0.75 4.39 4.11 1nd9A2 THR 8 HB 0.00 0.04 0.03 -0.04 4.32 4.34 1nd9A2 THR 8 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 1nd9A2 LEU 9 H 0.00 0.32 -0.37 -0.55 8.37 7.77 1nd9A2 LEU 9 HA 0.00 0.16 0.42 -0.75 4.35 4.18 1nd9A2 LEU 9 HB2 0.00 0.27 -0.20 -0.04 1.64 1.68 1nd9A2 LEU 9 HB3 0.01 -0.08 -0.22 -0.04 1.64 1.30 1nd9A2 LEU 9 HG 0.00 0.05 -0.17 -0.04 1.64 1.48 1nd9A2 LEU 9 HD13 0.00 -0.04 0.03 -0.04 0.93 0.89 1nd9A2 LEU 9 HD23 -0.00 0.04 -0.09 -0.04 0.89 0.80 1nd9A2 ALA 10 H 0.01 -0.17 -0.24 -0.55 8.40 7.45 1nd9A2 ALA 10 HA 0.01 -0.14 0.27 -0.75 4.34 3.73 1nd9A2 ALA 10 HB3 0.01 -0.05 0.22 -0.04 1.41 1.55 1nd9A2 ALA 11 H 0.00 0.96 -0.07 -0.55 8.40 8.74 1nd9A2 ALA 11 HA 0.00 0.02 0.38 -0.75 4.34 3.99 1nd9A2 ALA 11 HB3 0.00 0.03 0.05 -0.04 1.41 1.44 1nd9A2 GLU 12 H 0.00 0.33 -0.26 -0.55 8.60 8.13 1nd9A2 GLU 12 HA 0.00 0.03 0.35 -0.75 4.29 3.91 1nd9A2 GLU 12 HB2 0.00 0.05 0.35 -0.04 2.09 2.45 1nd9A2 GLU 12 HB3 0.01 -0.20 0.24 -0.04 1.99 2.00 1nd9A2 GLU 12 HG2 0.00 -0.07 0.03 -0.04 2.34 2.26 1nd9A2 GLU 12 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 1nd9A2 ARG 13 H 0.01 0.19 0.01 -0.55 8.46 8.12 1nd9A2 ARG 13 HA 0.01 0.20 0.62 -0.75 4.34 4.41 1nd9A2 ARG 13 HB2 0.01 -0.19 0.31 -0.04 1.90 1.99 1nd9A2 ARG 13 HB3 0.01 -0.14 0.14 -0.04 1.80 1.77 1nd9A2 ARG 13 HG2 0.02 -0.25 0.18 -0.04 1.67 1.58 1nd9A2 ARG 13 HG3 0.01 0.18 0.11 -0.04 1.67 1.93 1nd9A2 ARG 13 HD2 0.01 -0.01 0.10 -0.04 3.22 3.28 1nd9A2 ARG 13 HD3 0.01 0.04 0.06 -0.04 3.22 3.28 1nd9A2 GLN 14 H 0.01 0.21 0.02 -0.55 8.47 8.15 1nd9A2 GLN 14 HA 0.00 0.04 0.42 -0.75 4.36 4.06 1nd9A2 GLN 14 HB2 0.00 0.25 -0.33 -0.04 2.15 2.03 1nd9A2 GLN 14 HB3 0.00 -0.01 0.22 -0.04 2.02 2.19 1nd9A2 GLN 14 HG2 0.00 -0.09 0.13 -0.04 2.40 2.40 1nd9A2 GLN 14 HG3 0.00 0.03 0.04 -0.04 2.39 2.42 1nd9A2 GLN 14 HE21 0.00 0.06 0.02 -0.04 6.97 7.01 1nd9A2 GLN 14 HE22 0.00 -0.03 0.00 -0.04 7.69 7.63 1nd9A2 THR 15 H 0.01 0.08 -0.83 -0.55 8.28 6.99 1nd9A2 THR 15 HA 0.00 0.22 0.80 -0.75 4.39 4.66 1nd9A2 THR 15 HB 0.00 0.01 0.15 -0.04 4.32 4.44 1nd9A2 THR 15 HG23 0.00 0.07 -0.12 -0.04 1.22 1.13 1nd9A2 SER 16 H 0.01 -0.09 -0.09 -0.55 8.46 7.74 1nd9A2 SER 16 HA 0.02 0.35 0.94 -0.75 4.49 5.06 1nd9A2 SER 16 HB2 0.02 0.05 0.09 -0.04 3.95 4.07 1nd9A2 SER 16 HB3 0.03 -0.15 0.18 -0.04 3.93 3.95 1nd9A2 VAL 17 H 0.02 0.23 0.18 -0.55 8.24 8.12 1nd9A2 VAL 17 HA 0.05 0.01 0.38 -0.75 4.13 3.81 1nd9A2 VAL 17 HB 0.02 -0.26 0.21 -0.04 2.12 2.05 1nd9A2 VAL 17 HG13 0.01 0.06 0.11 -0.04 0.97 1.11 1nd9A2 VAL 17 HG23 0.02 0.02 -0.30 -0.04 0.95 0.64 1nd9A2 GLU 18 H 0.01 0.22 -0.07 -0.55 8.60 8.22 1nd9A2 GLU 18 HA 0.01 -0.09 0.39 -0.75 4.29 3.85 1nd9A2 GLU 18 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 1nd9A2 GLU 18 HB3 0.00 0.04 -0.03 -0.04 1.99 1.95 1nd9A2 GLU 18 HG2 -0.00 0.12 -0.16 -0.04 2.34 2.25 1nd9A2 GLU 18 HG3 0.00 -0.10 -0.01 -0.04 2.34 2.20 1nd9A2 ARG 19 H 0.01 0.04 -0.49 -0.55 8.46 7.46 1nd9A2 ARG 19 HA -0.03 0.06 0.33 -0.75 4.34 3.95 1nd9A2 ARG 19 HB2 -0.00 0.10 -0.08 -0.04 1.90 1.88 1nd9A2 ARG 19 HB3 -0.04 0.00 -0.10 -0.04 1.80 1.62 1nd9A2 ARG 19 HG2 -0.02 -0.06 -0.08 -0.04 1.67 1.48 1nd9A2 ARG 19 HG3 -0.01 0.12 -0.09 -0.04 1.67 1.65 1nd9A2 ARG 19 HD2 -0.05 0.01 -0.03 -0.04 3.22 3.11 1nd9A2 ARG 19 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1nd9A2 LEU 20 H 0.04 0.67 -0.12 -0.55 8.37 8.41 1nd9A2 LEU 20 HA 0.13 -0.03 0.22 -0.75 4.35 3.91 1nd9A2 LEU 20 HB2 0.32 -0.12 -0.21 -0.04 1.64 1.59 1nd9A2 LEU 20 HB3 0.12 -0.06 -0.11 -0.04 1.64 1.55 1nd9A2 LEU 20 HG 0.07 0.42 0.20 -0.04 1.64 2.29 1nd9A2 LEU 20 HD13 0.13 -0.02 -0.38 -0.04 0.93 0.62 1nd9A2 LEU 20 HD23 0.03 -0.08 -0.17 -0.04 0.89 0.63 1nd9A2 VAL 21 H 0.06 0.63 -0.23 -0.55 8.24 8.15 1nd9A2 VAL 21 HA 0.09 0.03 0.29 -0.75 4.13 3.78 1nd9A2 VAL 21 HB 0.02 0.06 0.07 -0.04 2.12 2.23 1nd9A2 VAL 21 HG13 0.03 -0.08 -0.39 -0.04 0.97 0.48 1nd9A2 VAL 21 HG23 0.03 -0.07 0.02 -0.04 0.95 0.89 1nd9A2 GLN 22 H -0.01 0.35 -0.15 -0.55 8.47 8.11 1nd9A2 GLN 22 HA -0.02 -0.00 0.44 -0.75 4.36 4.02 1nd9A2 GLN 22 HB2 -0.08 -0.01 0.18 -0.04 2.15 2.20 1nd9A2 GLN 22 HB3 -0.05 0.03 0.03 -0.04 2.02 1.99 1nd9A2 GLN 22 HG2 -0.01 -0.12 0.03 -0.04 2.40 2.25 1nd9A2 GLN 22 HG3 -0.03 0.13 0.09 -0.04 2.39 2.54 1nd9A2 GLN 22 HE21 -0.01 -0.08 -0.04 -0.04 6.97 6.80 1nd9A2 GLN 22 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.64 1nd9A2 GLN 23 H -0.20 0.33 0.02 -0.55 8.47 8.07 1nd9A2 GLN 23 HA -0.34 0.08 0.33 -0.75 4.36 3.67 1nd9A2 GLN 23 HB2 -0.59 0.02 0.02 -0.04 2.15 1.56 1nd9A2 GLN 23 HB3 -2.31 0.01 -0.11 -0.04 2.02 -0.43 1nd9A2 GLN 23 HG2 -0.45 0.10 -0.11 -0.04 2.40 1.90 1nd9A2 GLN 23 HG3 -0.38 0.04 0.00 -0.04 2.39 2.01 1nd9A2 GLN 23 HE21 -0.14 0.07 -0.09 -0.04 6.97 6.77 1nd9A2 GLN 23 HE22 -0.10 -0.03 -0.04 -0.04 7.69 7.48 1nd9A2 PHE 24 H -0.21 0.46 -0.25 -0.55 8.34 7.78 1nd9A2 PHE 24 HA 0.27 -0.03 0.37 -0.75 4.62 4.48 1nd9A2 PHE 24 HB2 0.01 0.45 0.10 -0.04 3.15 3.66 1nd9A2 PHE 24 HB3 0.05 -0.11 -0.06 -0.04 3.06 2.91 1nd9A2 PHE 24 HD2 0.08 -0.05 -0.05 -0.04 7.28 7.22 1nd9A2 PHE 24 HE2 0.06 -0.06 -0.25 -0.04 7.38 7.09 1nd9A2 PHE 24 HZ 0.08 0.02 -0.21 -0.04 7.32 7.17 1nd9A2 ALA 25 H 0.10 0.54 -0.21 -0.55 8.40 8.29 1nd9A2 ALA 25 HA 0.09 0.17 -0.08 -0.75 4.34 3.77 1nd9A2 ALA 25 HB3 0.04 -0.00 0.03 -0.04 1.41 1.43 1nd9A2 ASP 26 H 0.06 0.31 -0.39 -0.55 8.40 7.83 1nd9A2 ASP 26 HA 0.06 -0.01 0.39 -0.75 4.63 4.32 1nd9A2 ASP 26 HB2 0.03 -0.06 0.12 -0.04 2.71 2.76 1nd9A2 ASP 26 HB3 0.14 0.08 0.10 -0.04 2.70 2.98 1nd9A2 ALA 27 H 0.35 0.49 0.09 -0.55 8.40 8.78 1nd9A2 ALA 27 HA -0.03 -0.03 0.32 -0.75 4.34 3.85 1nd9A2 ALA 27 HB3 0.24 -0.08 0.08 -0.04 1.41 1.60 1nd9A2 GLY 28 H 0.25 0.29 0.04 -0.55 8.43 8.47 1nd9A2 GLY 28 HA2 0.07 0.12 0.29 -0.51 4.01 3.99 1nd9A2 GLY 28 HA3 0.07 -0.02 0.47 -0.51 4.01 4.01 1nd9A2 ILE 29 H 0.14 0.54 0.08 -0.55 8.25 8.46 1nd9A2 ILE 29 HA 0.03 0.13 0.66 -0.75 4.18 4.25 1nd9A2 ILE 29 HB 0.15 0.05 -0.13 -0.04 1.89 1.92 1nd9A2 ILE 29 HG12 -0.00 0.23 -0.56 -0.04 1.49 1.12 1nd9A2 ILE 29 HG13 0.35 -0.03 -0.18 -0.04 1.21 1.31 1nd9A2 ILE 29 HG23 -0.06 -0.04 0.10 -0.04 0.93 0.89 1nd9A2 ILE 29 HD13 -0.79 -0.02 -0.08 -0.04 0.88 -0.04 1nd9A2 ARG 30 H 0.02 -0.06 0.14 -0.55 8.46 8.02 1nd9A2 ARG 30 HA 0.03 0.19 0.74 -0.75 4.34 4.55 1nd9A2 ARG 30 HB2 0.02 -0.18 0.48 -0.04 1.90 2.17 1nd9A2 ARG 30 HB3 0.02 -0.00 0.36 -0.04 1.80 2.13 1nd9A2 ARG 30 HG2 0.01 0.01 0.05 -0.04 1.67 1.70 1nd9A2 ARG 30 HG3 0.01 -0.05 -0.04 -0.04 1.67 1.55 1nd9A2 ARG 30 HD2 -0.01 -0.19 -0.03 -0.04 3.22 2.95 1nd9A2 ARG 30 HD3 -0.00 0.01 -0.54 -0.04 3.22 2.64 1nd9A2 LYS 31 H 0.02 0.11 0.19 -0.55 8.42 8.18 1nd9A2 LYS 31 HA 0.03 0.20 0.61 -0.75 4.32 4.40 1nd9A2 LYS 31 HB2 0.02 -0.02 0.08 -0.04 1.87 1.90 1nd9A2 LYS 31 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 1nd9A2 LYS 31 HG2 0.02 0.02 0.03 -0.04 1.46 1.48 1nd9A2 LYS 31 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 1nd9A2 LYS 31 HD2 0.03 -0.01 -0.11 -0.04 1.69 1.57 1nd9A2 LYS 31 HD3 0.02 -0.05 0.10 -0.04 1.68 1.71 1nd9A2 LYS 31 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 1nd9A2 LYS 31 HE3 0.02 0.01 -0.04 -0.04 2.99 2.95 1nd9A2 SER 32 H 0.01 0.17 0.04 -0.55 8.46 8.14 1nd9A2 SER 32 HA 0.01 0.03 0.59 -0.75 4.49 4.36 1nd9A2 SER 32 HB2 0.01 -0.16 0.09 -0.04 3.95 3.84 1nd9A2 SER 32 HB3 0.01 -0.00 -0.21 -0.04 3.93 3.68 1nd9A2 ALA 33 H 0.01 -0.06 0.04 -0.55 8.40 7.83 1nd9A2 ALA 33 HA 0.00 -0.03 0.28 -0.75 4.34 3.84 1nd9A2 ALA 33 HB3 0.00 0.04 0.09 -0.04 1.41 1.49 1nd9A2 ASP 34 H 0.00 -0.18 -0.13 -0.55 8.40 7.55 1nd9A2 ASP 34 HA 0.00 0.16 0.34 -0.75 4.63 4.38 1nd9A2 ASP 34 HB2 0.00 -0.03 -0.42 -0.04 2.71 2.22 1nd9A2 ASP 34 HB3 0.00 0.09 0.15 -0.04 2.70 2.90 1nd9A2 ASP 35 H 0.00 0.26 0.05 -0.55 8.40 8.17 1nd9A2 ASP 35 HA 0.00 0.10 0.30 -0.75 4.63 4.27 1nd9A2 ASP 35 HB2 0.01 0.36 -0.50 -0.04 2.71 2.53 1nd9A2 ASP 35 HB3 0.01 0.02 -0.12 -0.04 2.70 2.56 1nd9A2 SER 36 H 0.01 0.28 0.10 -0.55 8.46 8.30 1nd9A2 SER 36 HA 0.00 0.05 1.15 -0.75 4.49 4.93 1nd9A2 SER 36 HB2 0.00 0.06 -0.02 -0.04 3.95 3.94 1nd9A2 SER 36 HB3 0.00 0.03 -0.03 -0.04 3.93 3.88 1nd9A2 VAL 37 H 0.00 0.29 0.31 -0.55 8.24 8.30 1nd9A2 VAL 37 HA 0.01 0.10 0.69 -0.75 4.13 4.18 1nd9A2 VAL 37 HB 0.02 0.00 -0.27 -0.04 2.12 1.82 1nd9A2 VAL 37 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.79 1nd9A2 VAL 37 HG23 0.04 -0.02 -0.19 -0.04 0.95 0.74 1nd9A2 SER 38 H -0.01 0.13 0.13 -0.55 8.46 8.17 1nd9A2 SER 38 HA -0.04 0.12 0.73 -0.75 4.49 4.54 1nd9A2 SER 38 HB2 -0.12 0.02 0.09 -0.04 3.95 3.91 1nd9A2 SER 38 HB3 -0.15 -0.08 -0.03 -0.04 3.93 3.62 1nd9A2 ALA 39 H -0.04 0.55 0.35 -0.55 8.40 8.72 1nd9A2 ALA 39 HA -0.00 -0.01 0.93 -0.75 4.34 4.51 1nd9A2 ALA 39 HB3 -0.01 0.07 -0.00 -0.04 1.41 1.43 1nd9A2 GLN 40 H 0.01 0.03 0.16 -0.55 8.47 8.13 1nd9A2 GLN 40 HA 0.02 -0.07 0.35 -0.75 4.36 3.90 1nd9A2 GLN 40 HB2 -0.01 0.40 0.13 -0.04 2.15 2.64 1nd9A2 GLN 40 HB3 0.00 -0.00 0.17 -0.04 2.02 2.15 1nd9A2 GLN 40 HG2 -0.00 -0.16 -0.31 -0.04 2.40 1.89 1nd9A2 GLN 40 HG3 -0.00 0.14 -0.09 -0.04 2.39 2.40 1nd9A2 GLN 40 HE21 0.00 0.04 -0.03 -0.04 6.97 6.94 1nd9A2 GLN 40 HE22 0.00 0.02 0.01 -0.04 7.69 7.69 1nd9A2 GLU 41 H -0.01 -0.02 -0.89 -0.55 8.60 7.15 1nd9A2 GLU 41 HA -0.10 0.21 0.25 -0.75 4.29 3.90 1nd9A2 GLU 41 HB2 -0.06 -0.04 -0.22 -0.04 2.09 1.73 1nd9A2 GLU 41 HB3 0.04 -0.03 -0.19 -0.04 1.99 1.77 1nd9A2 GLU 41 HG2 -0.34 0.06 -0.08 -0.04 2.34 1.94 1nd9A2 GLU 41 HG3 -0.81 0.01 -0.08 -0.04 2.34 1.42 1nd9A2 LYS 42 H 0.09 -0.12 -0.74 -0.55 8.42 7.10 1nd9A2 LYS 42 HA 0.10 -0.01 0.20 -0.75 4.32 3.85 1nd9A2 LYS 42 HB2 0.06 0.07 -0.06 -0.04 1.87 1.89 1nd9A2 LYS 42 HB3 0.05 -0.14 -0.01 -0.04 1.79 1.65 1nd9A2 LYS 42 HG2 0.04 0.02 -0.04 -0.04 1.46 1.44 1nd9A2 LYS 42 HG3 0.07 -0.02 -0.42 -0.04 1.46 1.05 1nd9A2 LYS 42 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.58 1nd9A2 LYS 42 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1nd9A2 LYS 42 HE2 0.04 0.05 -0.01 -0.04 2.99 3.03 1nd9A2 LYS 42 HE3 0.07 -0.09 -0.00 -0.04 2.99 2.92 1nd9A2 GLN 43 H 0.16 0.31 0.05 -0.55 8.47 8.45 1nd9A2 GLN 43 HA 0.11 -0.04 0.37 -0.75 4.36 4.05 1nd9A2 GLN 43 HB2 0.14 0.03 0.18 -0.04 2.15 2.45 1nd9A2 GLN 43 HB3 0.37 0.06 0.07 -0.04 2.02 2.48 1nd9A2 GLN 43 HG2 0.15 0.05 0.01 -0.04 2.40 2.57 1nd9A2 GLN 43 HG3 0.11 -0.18 0.16 -0.04 2.39 2.45 1nd9A2 GLN 43 HE21 0.07 0.03 0.01 -0.04 6.97 7.04 1nd9A2 GLN 43 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 1nd9A2 THR 44 H 0.44 0.06 -1.17 -0.55 8.28 7.05 1nd9A2 THR 44 HA -0.56 0.04 0.24 -0.75 4.39 3.36 1nd9A2 THR 44 HB -0.05 -0.11 -0.13 -0.04 4.32 3.99 1nd9A2 THR 44 HG23 -0.22 0.04 -0.37 -0.04 1.22 0.63 1nd9A2 LEU 45 H -0.02 0.45 -0.12 -0.55 8.37 8.13 1nd9A2 LEU 45 HA -0.06 0.03 0.32 -0.75 4.35 3.88 1nd9A2 LEU 45 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 1nd9A2 LEU 45 HB3 -0.01 0.03 0.01 -0.04 1.64 1.62 1nd9A2 LEU 45 HG -0.03 -0.10 0.04 -0.04 1.64 1.52 1nd9A2 LEU 45 HD13 0.01 0.04 0.08 -0.04 0.93 1.02 1nd9A2 LEU 45 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 1nd9A2 ILE 46 H 0.02 0.08 -0.20 -0.55 8.25 7.60 1nd9A2 ILE 46 HA 0.01 0.05 0.45 -0.75 4.18 3.94 1nd9A2 ILE 46 HB 0.04 0.01 0.13 -0.04 1.89 2.03 1nd9A2 ILE 46 HG12 0.02 0.02 0.01 -0.04 1.49 1.49 1nd9A2 ILE 46 HG13 0.02 -0.03 -0.03 -0.04 1.21 1.13 1nd9A2 ILE 46 HG23 0.02 0.00 -0.06 -0.04 0.93 0.84 1nd9A2 ILE 46 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 1nd9A2 ASP 47 H 0.04 0.57 0.06 -0.55 8.40 8.53 1nd9A2 ASP 47 HA -0.01 -0.02 0.31 -0.75 4.63 4.16 1nd9A2 ASP 47 HB2 0.07 0.06 0.03 -0.04 2.71 2.83 1nd9A2 ASP 47 HB3 -0.13 -0.03 0.00 -0.04 2.70 2.50 1nd9A2 HIS 48 H 0.09 0.23 -0.05 -0.55 8.41 8.13 1nd9A2 HIS 48 HA -0.08 0.01 0.28 -0.75 4.63 4.09 1nd9A2 HIS 48 HB2 -0.15 0.11 0.07 -0.04 3.26 3.26 1nd9A2 HIS 48 HB3 -0.10 -0.03 -0.04 -0.04 3.20 2.98 1nd9A2 HIS 48 HD2 -0.11 0.03 -0.01 -0.04 6.97 6.83 1nd9A2 HIS 48 HE1 -1.81 -0.10 -0.17 -0.04 7.75 5.62 1nd9A2 LEU 49 H 0.04 0.21 -0.38 -0.55 8.37 7.70 1nd9A2 LEU 49 HA 0.01 -0.10 0.36 -0.75 4.35 3.86 1nd9A2 LEU 49 HB2 0.01 0.17 0.32 -0.04 1.64 2.10 1nd9A2 LEU 49 HB3 0.00 -0.12 0.04 -0.04 1.64 1.51 1nd9A2 LEU 49 HG -0.01 0.01 0.15 -0.04 1.64 1.75 1nd9A2 LEU 49 HD13 -0.01 -0.08 -0.03 -0.04 0.93 0.77 1nd9A2 LEU 49 HD23 -0.01 -0.04 0.02 -0.04 0.89 0.83 1nd9A2 ASN 50 H 0.00 0.43 -0.01 -0.55 8.53 8.41 1nd9A2 ASN 50 HA -0.00 0.01 0.31 -0.75 4.76 4.32 1nd9A2 ASN 50 HB2 -0.00 0.13 0.09 -0.04 2.88 3.07 1nd9A2 ASN 50 HB3 -0.00 -0.06 0.07 -0.04 2.79 2.75 1nd9A2 ASN 50 HD21 -0.00 0.03 0.02 -0.04 7.03 7.04 1nd9A2 ASN 50 HD22 -0.00 -0.05 -0.01 -0.04 7.74 7.64