============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 6 1.040 -12.203 33.383 -10.753 -99.200 -91.000 TRP6 6 1.020 -13.075 32.275 -12.623 -99.200 -91.000 TRP 42 1.040 1.208 14.822 22.023 -99.200 -91.000 TRP6 42 1.020 1.356 12.775 20.949 -99.200 -91.000 PHE 53 1.000 -9.921 6.010 7.211 -99.200 -91.000 TYR 59 0.840 -0.187 19.195 20.073 -99.200 -91.000 HIS 69 0.900 -10.979 37.818 11.469 -99.200 -91.000 PHE 99 1.000 -24.858 28.014 -3.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aaqB1 PRO 1 HA 0.02 -0.08 0.17 -0.51 4.44 4.04 1aaqB1 PRO 1 HB2 0.02 0.04 -0.05 -0.04 2.28 2.25 1aaqB1 PRO 1 HB3 0.03 -0.03 0.04 -0.04 2.02 2.01 1aaqB1 PRO 1 HG2 0.01 -0.03 -0.17 -0.04 2.03 1.80 1aaqB1 PRO 1 HG3 0.02 -0.03 -0.03 -0.04 2.03 1.95 1aaqB1 PRO 1 HD2 0.02 0.01 0.03 -0.04 3.68 3.70 1aaqB1 PRO 1 HD3 0.05 0.01 0.03 -0.04 3.65 3.70 1aaqB1 GLN 2 H 0.02 0.10 0.11 -0.55 8.47 8.16 1aaqB1 GLN 2 HA 0.02 0.13 0.70 -0.75 4.36 4.46 1aaqB1 GLN 2 HB2 0.02 -0.02 0.06 -0.04 2.15 2.18 1aaqB1 GLN 2 HB3 0.03 -0.04 0.10 -0.04 2.02 2.06 1aaqB1 GLN 2 HG2 0.03 0.02 -0.05 -0.04 2.40 2.35 1aaqB1 GLN 2 HG3 0.02 0.05 0.02 -0.04 2.39 2.44 1aaqB1 GLN 2 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.93 1aaqB1 GLN 2 HE22 0.04 -0.00 -0.04 -0.04 7.69 7.65 1aaqB1 ILE 3 H 0.01 0.25 0.14 -0.55 8.25 8.10 1aaqB1 ILE 3 HA 0.03 0.13 0.85 -0.75 4.18 4.43 1aaqB1 ILE 3 HB 0.00 -0.02 0.13 -0.04 1.89 1.97 1aaqB1 ILE 3 HG12 0.01 0.04 -0.11 -0.04 1.49 1.38 1aaqB1 ILE 3 HG13 0.01 0.04 -0.36 -0.04 1.21 0.86 1aaqB1 ILE 3 HG23 0.01 0.01 -0.02 -0.04 0.93 0.89 1aaqB1 ILE 3 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.76 1aaqB1 THR 4 H 0.07 0.12 0.10 -0.55 8.28 8.02 1aaqB1 THR 4 HA 0.01 0.24 1.02 -0.75 4.39 4.91 1aaqB1 THR 4 HB 0.13 -0.05 0.12 -0.04 4.32 4.49 1aaqB1 THR 4 HG23 0.11 0.02 -0.04 -0.04 1.22 1.28 1aaqB1 LEU 5 H -0.24 0.13 0.10 -0.55 8.37 7.81 1aaqB1 LEU 5 HA -0.07 0.38 0.71 -0.75 4.35 4.61 1aaqB1 LEU 5 HB2 -0.23 -0.04 0.13 -0.04 1.64 1.45 1aaqB1 LEU 5 HB3 -0.20 0.01 0.17 -0.04 1.64 1.59 1aaqB1 LEU 5 HG -0.10 -0.03 0.01 -0.04 1.64 1.48 1aaqB1 LEU 5 HD13 -0.05 0.03 -0.09 -0.04 0.93 0.78 1aaqB1 LEU 5 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.75 1aaqB1 TRP 6 H 0.06 0.07 -0.29 -0.55 7.97 7.26 1aaqB1 TRP 6 HA -0.01 0.09 0.50 -0.75 4.62 4.45 1aaqB1 TRP 6 HB2 -0.00 -0.01 -0.03 -0.04 3.23 3.15 1aaqB1 TRP 6 HB3 -0.01 0.01 0.03 -0.04 3.23 3.22 1aaqB1 TRP 6 HD1 -0.00 -0.01 -0.03 -0.04 7.22 7.14 1aaqB1 TRP 6 HE1 0.00 0.00 -0.00 -0.04 10.20 10.16 1aaqB1 TRP 6 HE3 -0.01 0.03 0.04 -0.04 7.59 7.60 1aaqB1 TRP 6 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.39 1aaqB1 TRP 6 HZ3 -0.01 0.00 0.00 -0.04 7.13 7.09 1aaqB1 TRP 6 HH2 -0.00 0.00 -0.01 -0.04 7.19 7.14 1aaqB1 GLN 7 H 0.12 0.15 -0.13 -0.55 8.47 8.06 1aaqB1 GLN 7 HA 0.07 0.12 0.56 -0.75 4.36 4.35 1aaqB1 GLN 7 HB2 0.07 -0.00 0.02 -0.04 2.15 2.20 1aaqB1 GLN 7 HB3 0.05 0.03 0.11 -0.04 2.02 2.16 1aaqB1 GLN 7 HG2 0.13 -0.08 -0.31 -0.04 2.40 2.10 1aaqB1 GLN 7 HG3 0.06 -0.01 -0.02 -0.04 2.39 2.38 1aaqB1 GLN 7 HE21 0.06 -0.06 0.07 -0.04 6.97 6.99 1aaqB1 GLN 7 HE22 0.10 0.40 0.27 -0.04 7.69 8.42 1aaqB1 ARG 8 H 0.02 0.07 0.06 -0.55 8.46 8.06 1aaqB1 ARG 8 HA -0.01 0.11 0.45 -0.75 4.34 4.13 1aaqB1 ARG 8 HB2 0.00 -0.05 0.09 -0.04 1.90 1.90 1aaqB1 ARG 8 HB3 -0.01 0.03 -0.14 -0.04 1.80 1.64 1aaqB1 ARG 8 HG2 -0.01 0.04 0.02 -0.04 1.67 1.67 1aaqB1 ARG 8 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 1aaqB1 ARG 8 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1aaqB1 ARG 8 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 1aaqB1 PRO 9 HA 0.00 0.12 0.47 -0.51 4.44 4.52 1aaqB1 PRO 9 HB2 -0.01 -0.02 0.17 -0.04 2.28 2.37 1aaqB1 PRO 9 HB3 -0.01 0.08 0.08 -0.04 2.02 2.12 1aaqB1 PRO 9 HG2 -0.02 -0.00 0.24 -0.04 2.03 2.20 1aaqB1 PRO 9 HG3 -0.03 0.04 0.13 -0.04 2.03 2.13 1aaqB1 PRO 9 HD2 -0.02 0.02 0.05 -0.04 3.68 3.70 1aaqB1 PRO 9 HD3 -0.03 0.14 0.23 -0.04 3.65 3.95 1aaqB1 LEU 10 H 0.00 0.32 0.19 -0.55 8.37 8.33 1aaqB1 LEU 10 HA -0.01 0.25 0.94 -0.75 4.35 4.77 1aaqB1 LEU 10 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 1aaqB1 LEU 10 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.53 1aaqB1 LEU 10 HG -0.00 -0.03 -0.23 -0.04 1.64 1.34 1aaqB1 LEU 10 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 1aaqB1 LEU 10 HD23 -0.01 -0.01 -0.27 -0.04 0.89 0.57 1aaqB1 VAL 11 H -0.01 0.48 0.36 -0.55 8.24 8.52 1aaqB1 VAL 11 HA -0.01 0.09 0.65 -0.75 4.13 4.10 1aaqB1 VAL 11 HB -0.02 0.01 -0.26 -0.04 2.12 1.81 1aaqB1 VAL 11 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 1aaqB1 VAL 11 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 1aaqB1 THR 12 H -0.01 0.14 0.20 -0.55 8.28 8.07 1aaqB1 THR 12 HA -0.01 0.34 1.08 -0.75 4.39 5.05 1aaqB1 THR 12 HB -0.00 -0.07 0.20 -0.04 4.32 4.41 1aaqB1 THR 12 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.16 1aaqB1 ILE 13 H -0.01 0.51 0.28 -0.55 8.25 8.48 1aaqB1 ILE 13 HA -0.01 0.40 1.08 -0.75 4.18 4.89 1aaqB1 ILE 13 HB -0.02 0.05 -0.11 -0.04 1.89 1.77 1aaqB1 ILE 13 HG12 -0.02 -0.01 -0.25 -0.04 1.49 1.17 1aaqB1 ILE 13 HG13 -0.02 -0.01 -0.15 -0.04 1.21 0.98 1aaqB1 ILE 13 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.57 1aaqB1 ILE 13 HD13 -0.03 -0.00 -0.23 -0.04 0.88 0.58 1aaqB1 LYS 14 H -0.00 0.41 0.29 -0.55 8.42 8.56 1aaqB1 LYS 14 HA -0.01 0.29 0.60 -0.75 4.32 4.45 1aaqB1 LYS 14 HB2 -0.00 0.02 0.02 -0.04 1.87 1.86 1aaqB1 LYS 14 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.80 1aaqB1 LYS 14 HG2 -0.01 -0.10 -0.13 -0.04 1.46 1.18 1aaqB1 LYS 14 HG3 -0.01 0.05 -0.18 -0.04 1.46 1.28 1aaqB1 LYS 14 HD2 -0.00 0.01 -0.10 -0.04 1.69 1.56 1aaqB1 LYS 14 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.59 1aaqB1 LYS 14 HE2 0.00 0.03 -0.06 -0.04 2.99 2.92 1aaqB1 LYS 14 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 1aaqB1 ILE 15 H -0.02 0.65 0.07 -0.55 8.25 8.41 1aaqB1 ILE 15 HA -0.02 0.23 0.57 -0.75 4.18 4.20 1aaqB1 ILE 15 HB -0.03 0.02 0.03 -0.04 1.89 1.87 1aaqB1 ILE 15 HG12 -0.08 0.00 -0.25 -0.04 1.49 1.13 1aaqB1 ILE 15 HG13 -0.06 0.02 -0.05 -0.04 1.21 1.08 1aaqB1 ILE 15 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1aaqB1 ILE 15 HD13 -0.07 -0.01 -0.15 -0.04 0.88 0.61 1aaqB1 GLY 16 H -0.02 0.18 0.16 -0.55 8.43 8.20 1aaqB1 GLY 16 HA2 -0.03 0.05 0.34 -0.51 4.01 3.87 1aaqB1 GLY 16 HA3 -0.04 0.23 0.61 -0.51 4.01 4.29 1aaqB1 GLY 17 H -0.01 0.04 -0.03 -0.55 8.43 7.88 1aaqB1 GLY 17 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.78 1aaqB1 GLY 17 HA3 -0.01 0.18 0.80 -0.51 4.01 4.47 1aaqB1 GLN 18 H -0.02 0.10 -0.47 -0.55 8.47 7.53 1aaqB1 GLN 18 HA -0.01 0.20 0.97 -0.75 4.36 4.77 1aaqB1 GLN 18 HB2 -0.03 0.05 -0.13 -0.04 2.15 2.00 1aaqB1 GLN 18 HB3 -0.02 -0.00 0.02 -0.04 2.02 1.97 1aaqB1 GLN 18 HG2 -0.02 0.03 -0.36 -0.04 2.40 2.01 1aaqB1 GLN 18 HG3 -0.03 0.09 0.01 -0.04 2.39 2.42 1aaqB1 GLN 18 HE21 -0.02 -0.05 0.01 -0.04 6.97 6.87 1aaqB1 GLN 18 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 1aaqB1 LEU 19 H -0.01 0.16 0.19 -0.55 8.37 8.16 1aaqB1 LEU 19 HA -0.01 0.32 0.81 -0.75 4.35 4.71 1aaqB1 LEU 19 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.71 1aaqB1 LEU 19 HB3 -0.01 0.04 0.09 -0.04 1.64 1.72 1aaqB1 LEU 19 HG -0.01 -0.05 -0.06 -0.04 1.64 1.48 1aaqB1 LEU 19 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.89 1aaqB1 LEU 19 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.79 1aaqB1 LYS 20 H -0.01 0.50 0.39 -0.55 8.42 8.74 1aaqB1 LYS 20 HA -0.01 0.14 0.66 -0.75 4.32 4.36 1aaqB1 LYS 20 HB2 -0.02 -0.03 -0.15 -0.04 1.87 1.62 1aaqB1 LYS 20 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.86 1aaqB1 LYS 20 HG2 -0.03 -0.01 -0.36 -0.04 1.46 1.03 1aaqB1 LYS 20 HG3 -0.03 -0.03 -0.14 -0.04 1.46 1.23 1aaqB1 LYS 20 HD2 -0.02 0.19 -0.08 -0.04 1.69 1.73 1aaqB1 LYS 20 HD3 -0.03 -0.01 -0.26 -0.04 1.68 1.34 1aaqB1 LYS 20 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.87 1aaqB1 LYS 20 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.87 1aaqB1 GLU 21 H -0.02 0.23 0.21 -0.55 8.60 8.48 1aaqB1 GLU 21 HA -0.01 0.37 1.03 -0.75 4.29 4.92 1aaqB1 GLU 21 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.13 1aaqB1 GLU 21 HB3 -0.01 0.01 0.01 -0.04 1.99 1.97 1aaqB1 GLU 21 HG2 -0.01 0.10 -0.06 -0.04 2.34 2.34 1aaqB1 GLU 21 HG3 -0.01 -0.04 -0.22 -0.04 2.34 2.03 1aaqB1 ALA 22 H -0.02 0.52 0.30 -0.55 8.40 8.66 1aaqB1 ALA 22 HA -0.02 0.20 0.75 -0.75 4.34 4.52 1aaqB1 ALA 22 HB3 -0.02 -0.01 -0.22 -0.04 1.41 1.12 1aaqB1 LEU 23 H -0.02 0.56 0.20 -0.55 8.37 8.56 1aaqB1 LEU 23 HA -0.02 0.25 0.74 -0.75 4.35 4.57 1aaqB1 LEU 23 HB2 -0.02 -0.03 0.00 -0.04 1.64 1.56 1aaqB1 LEU 23 HB3 -0.02 0.06 0.23 -0.04 1.64 1.87 1aaqB1 LEU 23 HG -0.02 0.08 -0.22 -0.04 1.64 1.44 1aaqB1 LEU 23 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.74 1aaqB1 LEU 23 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.71 1aaqB1 LEU 24 H -0.02 0.58 0.26 -0.55 8.37 8.65 1aaqB1 LEU 24 HA -0.02 0.02 0.59 -0.75 4.35 4.19 1aaqB1 LEU 24 HB2 -0.02 0.01 0.21 -0.04 1.64 1.80 1aaqB1 LEU 24 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 1aaqB1 LEU 24 HG -0.02 0.05 0.01 -0.04 1.64 1.64 1aaqB1 LEU 24 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 1aaqB1 LEU 24 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 1aaqB1 ASP 25 H -0.02 0.56 0.30 -0.55 8.40 8.70 1aaqB1 ASP 25 HA -0.02 0.16 0.72 -0.75 4.63 4.74 1aaqB1 ASP 25 HB2 -0.02 0.10 -0.07 -0.04 2.71 2.68 1aaqB1 ASP 25 HB3 -0.02 -0.01 0.12 -0.04 2.70 2.75 1aaqB1 THR 26 H -0.02 0.22 0.13 -0.55 8.28 8.06 1aaqB1 THR 26 HA -0.01 0.12 0.42 -0.75 4.39 4.17 1aaqB1 THR 26 HB -0.01 0.02 0.07 -0.04 4.32 4.36 1aaqB1 THR 26 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.09 1aaqB1 GLY 27 H -0.02 0.07 -0.29 -0.55 8.43 7.64 1aaqB1 GLY 27 HA2 -0.02 0.21 0.74 -0.51 4.01 4.44 1aaqB1 GLY 27 HA3 -0.02 -0.01 0.28 -0.51 4.01 3.75 1aaqB1 ALA 28 H -0.02 0.35 -0.41 -0.55 8.40 7.78 1aaqB1 ALA 28 HA -0.02 0.14 0.75 -0.75 4.34 4.45 1aaqB1 ALA 28 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 1aaqB1 ASP 29 H -0.01 0.21 0.09 -0.55 8.40 8.14 1aaqB1 ASP 29 HA -0.00 0.16 0.80 -0.75 4.63 4.84 1aaqB1 ASP 29 HB2 0.00 0.01 0.03 -0.04 2.71 2.71 1aaqB1 ASP 29 HB3 0.00 0.03 0.11 -0.04 2.70 2.80 1aaqB1 ASP 30 H -0.00 0.11 -0.06 -0.55 8.40 7.90 1aaqB1 ASP 30 HA 0.01 0.14 0.57 -0.75 4.63 4.59 1aaqB1 ASP 30 HB2 0.00 0.01 -0.07 -0.04 2.71 2.61 1aaqB1 ASP 30 HB3 0.01 0.08 -0.06 -0.04 2.70 2.69 1aaqB1 THR 31 H 0.01 0.25 0.14 -0.55 8.28 8.13 1aaqB1 THR 31 HA -0.01 0.18 0.76 -0.75 4.39 4.57 1aaqB1 THR 31 HB 0.00 0.15 0.29 -0.04 4.32 4.71 1aaqB1 THR 31 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.17 1aaqB1 VAL 32 H -0.01 0.41 0.26 -0.55 8.24 8.35 1aaqB1 VAL 32 HA -0.01 0.26 0.90 -0.75 4.13 4.53 1aaqB1 VAL 32 HB -0.02 -0.02 0.06 -0.04 2.12 2.10 1aaqB1 VAL 32 HG13 -0.01 0.00 -0.25 -0.04 0.97 0.67 1aaqB1 VAL 32 HG23 -0.01 -0.00 -0.23 -0.04 0.95 0.66 1aaqB1 LEU 33 H -0.03 0.66 0.42 -0.55 8.37 8.88 1aaqB1 LEU 33 HA -0.03 0.03 0.91 -0.75 4.35 4.50 1aaqB1 LEU 33 HB2 -0.06 0.01 -0.01 -0.04 1.64 1.54 1aaqB1 LEU 33 HB3 -0.05 0.08 0.01 -0.04 1.64 1.64 1aaqB1 LEU 33 HG -0.04 -0.05 -0.26 -0.04 1.64 1.26 1aaqB1 LEU 33 HD13 -0.07 0.01 -0.15 -0.04 0.93 0.67 1aaqB1 LEU 33 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 1aaqB1 GLU 34 H -0.03 0.06 0.06 -0.55 8.60 8.14 1aaqB1 GLU 34 HA -0.03 0.23 0.61 -0.75 4.29 4.34 1aaqB1 GLU 34 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 1aaqB1 GLU 34 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.96 1aaqB1 GLU 34 HG2 -0.03 -0.14 0.02 -0.04 2.34 2.15 1aaqB1 GLU 34 HG3 -0.03 0.12 -0.22 -0.04 2.34 2.17 1aaqB1 GLU 35 H -0.04 0.14 0.18 -0.55 8.60 8.33 1aaqB1 GLU 35 HA -0.06 -0.02 0.31 -0.75 4.29 3.76 1aaqB1 GLU 35 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.11 1aaqB1 GLU 35 HB3 -0.04 0.02 -0.04 -0.04 1.99 1.88 1aaqB1 GLU 35 HG2 -0.04 0.06 -0.02 -0.04 2.34 2.30 1aaqB1 GLU 35 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.25 1aaqB1 MET 36 H -0.09 0.23 0.19 -0.55 8.47 8.26 1aaqB1 MET 36 HA -0.05 0.12 0.72 -0.75 4.52 4.55 1aaqB1 MET 36 HB2 -0.07 -0.03 0.02 -0.04 2.15 2.03 1aaqB1 MET 36 HB3 -0.06 0.15 -0.28 -0.04 2.03 1.79 1aaqB1 MET 36 HG2 -0.13 -0.02 -0.14 -0.04 2.63 2.30 1aaqB1 MET 36 HG3 -0.14 -0.02 -0.47 -0.04 2.56 1.88 1aaqB1 MET 36 HE3 -0.07 0.03 -0.16 -0.04 2.10 1.85 1aaqB1 SER 37 H -0.05 0.17 0.08 -0.55 8.46 8.11 1aaqB1 SER 37 HA -0.04 0.10 0.54 -0.75 4.49 4.34 1aaqB1 SER 37 HB2 -0.02 0.03 0.08 -0.04 3.95 4.00 1aaqB1 SER 37 HB3 -0.02 0.00 0.06 -0.04 3.93 3.94 1aaqB1 LEU 38 H -0.09 0.31 0.20 -0.55 8.37 8.23 1aaqB1 LEU 38 HA -0.09 0.21 0.93 -0.75 4.35 4.65 1aaqB1 LEU 38 HB2 -0.52 -0.01 -0.02 -0.04 1.64 1.05 1aaqB1 LEU 38 HB3 -0.49 0.09 -0.07 -0.04 1.64 1.13 1aaqB1 LEU 38 HG -0.23 -0.03 -0.34 -0.04 1.64 1.00 1aaqB1 LEU 38 HD13 -0.53 -0.01 -0.13 -0.04 0.93 0.22 1aaqB1 LEU 38 HD23 -0.13 0.02 -0.02 -0.04 0.89 0.71 1aaqB1 PRO 39 HA 0.14 0.14 0.79 -0.51 4.44 5.01 1aaqB1 PRO 39 HB2 0.07 -0.00 0.03 -0.04 2.28 2.34 1aaqB1 PRO 39 HB3 0.05 0.03 -0.00 -0.04 2.02 2.05 1aaqB1 PRO 39 HG2 0.06 0.03 0.01 -0.04 2.03 2.09 1aaqB1 PRO 39 HG3 0.03 0.03 0.05 -0.04 2.03 2.09 1aaqB1 PRO 39 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 1aaqB1 PRO 39 HD3 -0.01 0.19 0.19 -0.04 3.65 3.98 1aaqB1 GLY 40 H 0.16 0.16 0.22 -0.55 8.43 8.42 1aaqB1 GLY 40 HA2 0.11 -0.02 0.34 -0.51 4.01 3.93 1aaqB1 GLY 40 HA3 0.18 0.21 0.93 -0.51 4.01 4.81 1aaqB1 ARG 41 H 0.10 0.17 0.22 -0.55 8.46 8.39 1aaqB1 ARG 41 HA 0.02 0.19 0.83 -0.75 4.34 4.61 1aaqB1 ARG 41 HB2 -0.03 -0.01 0.06 -0.04 1.90 1.88 1aaqB1 ARG 41 HB3 -0.17 0.03 0.08 -0.04 1.80 1.70 1aaqB1 ARG 41 HG2 0.01 -0.10 -0.16 -0.04 1.67 1.38 1aaqB1 ARG 41 HG3 -0.06 0.01 -0.01 -0.04 1.67 1.57 1aaqB1 ARG 41 HD2 -0.13 -0.00 0.01 -0.04 3.22 3.05 1aaqB1 ARG 41 HD3 -0.14 0.09 0.06 -0.04 3.22 3.20 1aaqB1 TRP 42 H -0.52 0.29 0.24 -0.55 7.97 7.43 1aaqB1 TRP 42 HA -0.27 0.19 0.88 -0.75 4.62 4.67 1aaqB1 TRP 42 HB2 -0.51 0.04 -0.30 -0.04 3.23 2.42 1aaqB1 TRP 42 HB3 -1.24 0.03 -0.57 -0.04 3.23 1.41 1aaqB1 TRP 42 HD1 -0.25 0.06 -0.26 -0.04 7.22 6.73 1aaqB1 TRP 42 HE1 -0.03 0.04 -0.00 -0.04 10.20 10.17 1aaqB1 TRP 42 HE3 -0.10 0.10 -0.75 -0.04 7.59 6.80 1aaqB1 TRP 42 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 1aaqB1 TRP 42 HZ3 -0.02 -0.01 -0.12 -0.04 7.13 6.93 1aaqB1 TRP 42 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.09 1aaqB1 LYS 43 H 0.15 0.43 0.32 -0.55 8.42 8.76 1aaqB1 LYS 43 HA -0.09 0.20 1.00 -0.75 4.32 4.67 1aaqB1 LYS 43 HB2 0.05 -0.06 0.16 -0.04 1.87 1.98 1aaqB1 LYS 43 HB3 0.05 0.25 0.07 -0.04 1.79 2.13 1aaqB1 LYS 43 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1aaqB1 LYS 43 HG3 -0.05 0.03 0.09 -0.04 1.46 1.48 1aaqB1 LYS 43 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.55 1aaqB1 LYS 43 HD3 -0.09 0.01 -0.24 -0.04 1.68 1.32 1aaqB1 LYS 43 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1aaqB1 LYS 43 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1aaqB1 PRO 44 HA 0.24 0.24 0.87 -0.51 4.44 5.29 1aaqB1 PRO 44 HB2 0.10 0.01 0.04 -0.04 2.28 2.39 1aaqB1 PRO 44 HB3 0.20 0.04 0.18 -0.04 2.02 2.39 1aaqB1 PRO 44 HG2 0.03 0.00 0.13 -0.04 2.03 2.15 1aaqB1 PRO 44 HG3 0.03 0.04 0.11 -0.04 2.03 2.16 1aaqB1 PRO 44 HD2 -0.09 0.09 0.31 -0.04 3.68 3.95 1aaqB1 PRO 44 HD3 0.02 0.14 0.12 -0.04 3.65 3.89 1aaqB1 LYS 45 H 0.10 0.51 0.36 -0.55 8.42 8.83 1aaqB1 LYS 45 HA 0.06 0.08 0.45 -0.75 4.32 4.15 1aaqB1 LYS 45 HB2 0.07 0.13 -0.26 -0.04 1.87 1.77 1aaqB1 LYS 45 HB3 0.07 -0.05 -0.23 -0.04 1.79 1.54 1aaqB1 LYS 45 HG2 0.06 -0.07 0.04 -0.04 1.46 1.44 1aaqB1 LYS 45 HG3 0.05 0.04 0.09 -0.04 1.46 1.60 1aaqB1 LYS 45 HD2 0.05 0.02 -0.07 -0.04 1.69 1.65 1aaqB1 LYS 45 HD3 0.05 -0.04 -0.14 -0.04 1.68 1.51 1aaqB1 LYS 45 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 1aaqB1 LYS 45 HE3 0.04 0.02 0.00 -0.04 2.99 3.01 1aaqB1 MET 46 H 0.07 0.30 0.18 -0.55 8.47 8.47 1aaqB1 MET 46 HA 0.09 0.35 1.07 -0.75 4.52 5.27 1aaqB1 MET 46 HB2 0.06 -0.07 -0.22 -0.04 2.15 1.88 1aaqB1 MET 46 HB3 0.10 -0.02 -0.02 -0.04 2.03 2.05 1aaqB1 MET 46 HG2 0.18 -0.04 -0.16 -0.04 2.63 2.56 1aaqB1 MET 46 HG3 0.10 0.17 -0.19 -0.04 2.56 2.60 1aaqB1 MET 46 HE3 -0.02 -0.00 -0.15 -0.04 2.10 1.89 1aaqB1 ILE 47 H 0.10 0.60 0.36 -0.55 8.25 8.76 1aaqB1 ILE 47 HA 0.07 0.11 0.92 -0.75 4.18 4.52 1aaqB1 ILE 47 HB 0.03 -0.05 -0.16 -0.04 1.89 1.67 1aaqB1 ILE 47 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.34 1aaqB1 ILE 47 HG13 -0.01 0.04 0.09 -0.04 1.21 1.29 1aaqB1 ILE 47 HG23 -0.02 0.01 -0.25 -0.04 0.93 0.64 1aaqB1 ILE 47 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 1aaqB1 GLY 48 H -0.05 0.13 0.18 -0.55 8.43 8.15 1aaqB1 GLY 48 HA2 -0.80 0.18 0.99 -0.51 4.01 3.88 1aaqB1 GLY 48 HA3 -0.66 0.03 0.36 -0.51 4.01 3.23 1aaqB1 GLY 49 H -0.42 0.73 0.29 -0.55 8.43 8.48 1aaqB1 GLY 49 HA2 -0.13 0.09 0.56 -0.51 4.01 4.02 1aaqB1 GLY 49 HA3 -0.12 0.03 0.27 -0.51 4.01 3.68 1aaqB1 ILE 50 H -0.07 0.15 0.13 -0.55 8.25 7.90 1aaqB1 ILE 50 HA -0.06 0.05 0.62 -0.75 4.18 4.03 1aaqB1 ILE 50 HB -0.05 -0.03 0.17 -0.04 1.89 1.95 1aaqB1 ILE 50 HG12 -0.03 0.02 0.03 -0.04 1.49 1.47 1aaqB1 ILE 50 HG13 -0.03 -0.01 0.09 -0.04 1.21 1.22 1aaqB1 ILE 50 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.78 1aaqB1 ILE 50 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 1aaqB1 GLY 51 H -0.03 0.13 0.16 -0.55 8.43 8.14 1aaqB1 GLY 51 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.81 1aaqB1 GLY 51 HA3 -0.02 0.05 0.13 -0.51 4.01 3.66 1aaqB1 GLY 52 H -0.09 0.23 -0.35 -0.55 8.43 7.67 1aaqB1 GLY 52 HA2 0.06 -0.00 0.25 -0.51 4.01 3.81 1aaqB1 GLY 52 HA3 -0.00 0.20 0.60 -0.51 4.01 4.30 1aaqB1 PHE 53 H 0.14 0.38 0.20 -0.55 8.34 8.51 1aaqB1 PHE 53 HA 0.00 0.21 0.81 -0.75 4.62 4.89 1aaqB1 PHE 53 HB2 0.00 -0.04 0.05 -0.04 3.15 3.13 1aaqB1 PHE 53 HB3 0.01 0.03 -0.08 -0.04 3.06 2.97 1aaqB1 PHE 53 HD2 0.00 -0.01 -0.26 -0.04 7.28 6.97 1aaqB1 PHE 53 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.27 1aaqB1 PHE 53 HZ 0.00 0.00 -0.03 -0.04 7.32 7.26 1aaqB1 ILE 54 H 0.10 0.59 0.33 -0.55 8.25 8.72 1aaqB1 ILE 54 HA 0.07 0.22 1.02 -0.75 4.18 4.73 1aaqB1 ILE 54 HB 0.02 0.09 -0.00 -0.04 1.89 1.96 1aaqB1 ILE 54 HG12 0.01 0.03 -0.11 -0.04 1.49 1.37 1aaqB1 ILE 54 HG13 0.03 -0.11 -0.26 -0.04 1.21 0.82 1aaqB1 ILE 54 HG23 0.01 0.02 -0.15 -0.04 0.93 0.77 1aaqB1 ILE 54 HD13 -0.00 0.01 -0.29 -0.04 0.88 0.56 1aaqB1 LYS 55 H 0.04 0.19 0.20 -0.55 8.42 8.30 1aaqB1 LYS 55 HA 0.06 0.23 0.94 -0.75 4.32 4.79 1aaqB1 LYS 55 HB2 0.04 -0.04 0.13 -0.04 1.87 1.96 1aaqB1 LYS 55 HB3 0.04 0.00 0.16 -0.04 1.79 1.96 1aaqB1 LYS 55 HG2 0.05 -0.03 0.04 -0.04 1.46 1.49 1aaqB1 LYS 55 HG3 0.07 0.09 0.13 -0.04 1.46 1.70 1aaqB1 LYS 55 HD2 0.06 0.06 0.00 -0.04 1.69 1.76 1aaqB1 LYS 55 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.60 1aaqB1 LYS 55 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1aaqB1 LYS 55 HE3 0.06 -0.02 -0.05 -0.04 2.99 2.94 1aaqB1 VAL 56 H 0.05 0.54 0.29 -0.55 8.24 8.58 1aaqB1 VAL 56 HA -0.01 0.18 0.83 -0.75 4.13 4.38 1aaqB1 VAL 56 HB 0.01 0.00 -0.20 -0.04 2.12 1.89 1aaqB1 VAL 56 HG13 0.01 -0.03 -0.37 -0.04 0.97 0.54 1aaqB1 VAL 56 HG23 0.04 -0.01 -0.33 -0.04 0.95 0.61 1aaqB1 ARG 57 H -0.05 0.56 0.28 -0.55 8.46 8.69 1aaqB1 ARG 57 HA 0.06 0.20 1.02 -0.75 4.34 4.86 1aaqB1 ARG 57 HB2 -0.37 -0.03 0.17 -0.04 1.90 1.63 1aaqB1 ARG 57 HB3 -1.15 0.03 -0.05 -0.04 1.80 0.58 1aaqB1 ARG 57 HG2 -0.46 0.03 -0.15 -0.04 1.67 1.05 1aaqB1 ARG 57 HG3 -0.28 -0.02 -0.13 -0.04 1.67 1.20 1aaqB1 ARG 57 HD2 -1.81 0.01 -0.06 -0.04 3.22 1.31 1aaqB1 ARG 57 HD3 -0.44 -0.02 -0.05 -0.04 3.22 2.66 1aaqB1 GLN 58 H 0.16 0.83 0.25 -0.55 8.47 9.17 1aaqB1 GLN 58 HA 0.12 0.15 1.01 -0.75 4.36 4.89 1aaqB1 GLN 58 HB2 0.08 -0.05 -0.04 -0.04 2.15 2.10 1aaqB1 GLN 58 HB3 0.11 0.04 0.18 -0.04 2.02 2.31 1aaqB1 GLN 58 HG2 0.08 -0.04 -0.43 -0.04 2.40 1.97 1aaqB1 GLN 58 HG3 0.08 0.03 -0.10 -0.04 2.39 2.36 1aaqB1 GLN 58 HE21 0.04 -0.01 -0.06 -0.04 6.97 6.90 1aaqB1 GLN 58 HE22 0.05 -0.01 -0.15 -0.04 7.69 7.54 1aaqB1 TYR 59 H 0.28 0.63 0.42 -0.55 8.29 9.08 1aaqB1 TYR 59 HA 0.14 0.20 0.86 -0.75 4.56 5.00 1aaqB1 TYR 59 HB2 0.02 -0.04 0.17 -0.04 3.06 3.16 1aaqB1 TYR 59 HB3 0.05 0.09 0.02 -0.04 2.98 3.10 1aaqB1 TYR 59 HD2 0.01 0.09 -0.08 -0.04 7.15 7.13 1aaqB1 TYR 59 HE2 -0.14 0.01 -0.36 -0.04 6.85 6.31 1aaqB1 ASP 60 H 0.12 0.23 0.23 -0.55 8.40 8.43 1aaqB1 ASP 60 HA 0.09 0.13 0.99 -0.75 4.63 5.09 1aaqB1 ASP 60 HB2 0.06 0.04 -0.00 -0.04 2.71 2.77 1aaqB1 ASP 60 HB3 0.05 -0.08 0.10 -0.04 2.70 2.72 1aaqB1 GLN 61 H 0.05 0.06 0.00 -0.55 8.47 8.03 1aaqB1 GLN 61 HA 0.04 -0.02 0.23 -0.75 4.36 3.86 1aaqB1 GLN 61 HB2 0.06 0.21 -0.08 -0.04 2.15 2.30 1aaqB1 GLN 61 HB3 0.04 0.00 0.19 -0.04 2.02 2.21 1aaqB1 GLN 61 HG2 0.04 -0.10 -0.15 -0.04 2.40 2.15 1aaqB1 GLN 61 HG3 0.03 0.03 -0.06 -0.04 2.39 2.35 1aaqB1 GLN 61 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1aaqB1 GLN 61 HE22 0.03 0.02 0.03 -0.04 7.69 7.72 1aaqB1 ILE 62 H 0.05 0.46 -0.06 -0.55 8.25 8.15 1aaqB1 ILE 62 HA 0.03 0.14 0.27 -0.75 4.18 3.86 1aaqB1 ILE 62 HB 0.01 -0.06 -0.07 -0.04 1.89 1.74 1aaqB1 ILE 62 HG12 0.08 0.02 -0.26 -0.04 1.49 1.29 1aaqB1 ILE 62 HG13 0.00 -0.04 -0.10 -0.04 1.21 1.03 1aaqB1 ILE 62 HG23 -0.04 0.02 -0.15 -0.04 0.93 0.71 1aaqB1 ILE 62 HD13 0.09 0.01 -0.11 -0.04 0.88 0.83 1aaqB1 ILE 63 H 0.00 0.10 0.12 -0.55 8.25 7.93 1aaqB1 ILE 63 HA 0.01 0.26 1.03 -0.75 4.18 4.73 1aaqB1 ILE 63 HB 0.01 0.04 0.10 -0.04 1.89 1.99 1aaqB1 ILE 63 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.40 1aaqB1 ILE 63 HG13 0.00 -0.03 -0.17 -0.04 1.21 0.97 1aaqB1 ILE 63 HG23 -0.00 -0.03 0.15 -0.04 0.93 1.01 1aaqB1 ILE 63 HD13 0.01 0.04 0.01 -0.04 0.88 0.90 1aaqB1 ILE 64 H 0.00 0.59 0.21 -0.55 8.25 8.51 1aaqB1 ILE 64 HA -0.01 0.30 1.07 -0.75 4.18 4.79 1aaqB1 ILE 64 HB -0.00 -0.04 -0.04 -0.04 1.89 1.77 1aaqB1 ILE 64 HG12 -0.01 -0.04 -0.18 -0.04 1.49 1.21 1aaqB1 ILE 64 HG13 -0.02 0.02 -0.32 -0.04 1.21 0.85 1aaqB1 ILE 64 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.67 1aaqB1 ILE 64 HD13 0.00 0.06 -0.24 -0.04 0.88 0.66 1aaqB1 GLU 65 H -0.00 0.62 0.22 -0.55 8.60 8.89 1aaqB1 GLU 65 HA 0.02 0.30 1.00 -0.75 4.29 4.86 1aaqB1 GLU 65 HB2 0.01 -0.17 0.20 -0.04 2.09 2.09 1aaqB1 GLU 65 HB3 0.02 -0.02 -0.13 -0.04 1.99 1.82 1aaqB1 GLU 65 HG2 0.02 0.04 -0.15 -0.04 2.34 2.20 1aaqB1 GLU 65 HG3 0.01 -0.03 -0.09 -0.04 2.34 2.19 1aaqB1 ILE 66 H 0.02 0.73 0.10 -0.55 8.25 8.54 1aaqB1 ILE 66 HA -0.02 0.11 0.91 -0.75 4.18 4.42 1aaqB1 ILE 66 HB -0.03 -0.04 -0.18 -0.04 1.89 1.60 1aaqB1 ILE 66 HG12 -0.13 0.07 -0.28 -0.04 1.49 1.11 1aaqB1 ILE 66 HG13 -0.06 -0.02 -0.19 -0.04 1.21 0.90 1aaqB1 ILE 66 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.72 1aaqB1 ILE 66 HD13 -0.05 -0.02 -0.18 -0.04 0.88 0.59 1aaqB1 CYS 67 H -0.02 0.44 0.19 -0.55 8.50 8.56 1aaqB1 CYS 67 HA 0.00 0.03 0.38 -0.75 4.58 4.24 1aaqB1 CYS 67 HB2 -0.05 -0.06 0.02 -0.04 2.97 2.83 1aaqB1 CYS 67 HB3 -0.14 0.12 0.10 -0.04 2.97 3.02 1aaqB1 GLY 68 H 0.05 0.07 -0.30 -0.55 8.43 7.71 1aaqB1 GLY 68 HA2 0.06 -0.05 0.19 -0.51 4.01 3.70 1aaqB1 GLY 68 HA3 0.11 0.07 0.19 -0.51 4.01 3.87 1aaqB1 HIS 69 H 0.25 0.53 -0.48 -0.55 8.41 8.16 1aaqB1 HIS 69 HA 0.00 0.13 0.90 -0.75 4.63 4.91 1aaqB1 HIS 69 HB2 0.00 -0.04 -0.00 -0.04 3.26 3.18 1aaqB1 HIS 69 HB3 0.00 0.03 0.11 -0.04 3.20 3.29 1aaqB1 HIS 69 HD2 0.00 0.05 0.08 -0.04 6.97 7.05 1aaqB1 HIS 69 HE1 0.00 -0.05 0.06 -0.04 7.75 7.72 1aaqB1 LYS 70 H 0.07 0.16 0.18 -0.55 8.42 8.27 1aaqB1 LYS 70 HA 0.04 0.19 0.96 -0.75 4.32 4.76 1aaqB1 LYS 70 HB2 0.02 -0.00 -0.01 -0.04 1.87 1.84 1aaqB1 LYS 70 HB3 0.02 0.00 -0.01 -0.04 1.79 1.76 1aaqB1 LYS 70 HG2 0.03 -0.01 -0.26 -0.04 1.46 1.18 1aaqB1 LYS 70 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 1aaqB1 LYS 70 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1aaqB1 LYS 70 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 1aaqB1 LYS 70 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1aaqB1 LYS 70 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 1aaqB1 ALA 71 H 0.02 0.43 0.33 -0.55 8.40 8.63 1aaqB1 ALA 71 HA 0.02 0.13 0.68 -0.75 4.34 4.41 1aaqB1 ALA 71 HB3 0.02 0.02 -0.15 -0.04 1.41 1.26 1aaqB1 ILE 72 H 0.02 0.31 0.18 -0.55 8.25 8.20 1aaqB1 ILE 72 HA 0.02 0.41 0.88 -0.75 4.18 4.73 1aaqB1 ILE 72 HB 0.02 -0.06 -0.28 -0.04 1.89 1.53 1aaqB1 ILE 72 HG12 0.02 -0.10 -0.12 -0.04 1.49 1.25 1aaqB1 ILE 72 HG13 0.02 0.25 -0.18 -0.04 1.21 1.26 1aaqB1 ILE 72 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.87 1aaqB1 ILE 72 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 1aaqB1 GLY 73 H 0.02 0.30 0.13 -0.55 8.43 8.34 1aaqB1 GLY 73 HA2 0.03 0.08 0.47 -0.51 4.01 4.08 1aaqB1 GLY 73 HA3 0.02 0.08 0.31 -0.51 4.01 3.92 1aaqB1 THR 74 H 0.03 0.18 0.17 -0.55 8.28 8.11 1aaqB1 THR 74 HA 0.07 0.32 0.86 -0.75 4.39 4.89 1aaqB1 THR 74 HB 0.04 -0.05 0.12 -0.04 4.32 4.38 1aaqB1 THR 74 HG23 0.06 0.03 -0.07 -0.04 1.22 1.20 1aaqB1 VAL 75 H 0.09 0.59 0.32 -0.55 8.24 8.70 1aaqB1 VAL 75 HA 0.02 0.11 0.70 -0.75 4.13 4.21 1aaqB1 VAL 75 HB 0.00 0.01 0.05 -0.04 2.12 2.15 1aaqB1 VAL 75 HG13 -0.06 0.00 -0.22 -0.04 0.97 0.65 1aaqB1 VAL 75 HG23 -0.01 -0.01 -0.27 -0.04 0.95 0.62 1aaqB1 LEU 76 H 0.02 0.52 0.28 -0.55 8.37 8.65 1aaqB1 LEU 76 HA 0.08 0.27 0.83 -0.75 4.35 4.77 1aaqB1 LEU 76 HB2 0.02 0.11 0.13 -0.04 1.64 1.86 1aaqB1 LEU 76 HB3 0.02 -0.03 -0.15 -0.04 1.64 1.44 1aaqB1 LEU 76 HG 0.05 0.03 -0.18 -0.04 1.64 1.50 1aaqB1 LEU 76 HD13 0.05 -0.01 -0.34 -0.04 0.93 0.58 1aaqB1 LEU 76 HD23 0.03 -0.02 -0.19 -0.04 0.89 0.67 1aaqB1 VAL 77 H 0.03 0.52 0.29 -0.55 8.24 8.52 1aaqB1 VAL 77 HA -0.05 0.25 0.80 -0.75 4.13 4.38 1aaqB1 VAL 77 HB -0.04 0.01 0.18 -0.04 2.12 2.22 1aaqB1 VAL 77 HG13 -0.10 0.05 -0.14 -0.04 0.97 0.74 1aaqB1 VAL 77 HG23 -0.17 0.00 -0.18 -0.04 0.95 0.56 1aaqB1 GLY 78 H -0.04 0.66 0.27 -0.55 8.43 8.78 1aaqB1 GLY 78 HA2 -0.05 0.11 0.49 -0.51 4.01 4.05 1aaqB1 GLY 78 HA3 -0.02 0.03 0.35 -0.51 4.01 3.86 1aaqB1 PRO 79 HA -0.02 0.17 0.74 -0.51 4.44 4.82 1aaqB1 PRO 79 HB2 -0.01 0.04 0.20 -0.04 2.28 2.47 1aaqB1 PRO 79 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 1aaqB1 PRO 79 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 1aaqB1 PRO 79 HG3 0.00 0.04 0.12 -0.04 2.03 2.14 1aaqB1 PRO 79 HD2 -0.00 0.12 0.12 -0.04 3.68 3.88 1aaqB1 PRO 79 HD3 -0.01 0.16 0.21 -0.04 3.65 3.96 1aaqB1 THR 80 H -0.02 0.14 -0.41 -0.55 8.28 7.44 1aaqB1 THR 80 HA -0.02 0.12 0.53 -0.75 4.39 4.28 1aaqB1 THR 80 HB -0.02 -0.06 -0.11 -0.04 4.32 4.09 1aaqB1 THR 80 HG23 -0.02 0.02 -0.40 -0.04 1.22 0.78 1aaqB1 PRO 81 HA -0.01 0.15 0.69 -0.51 4.44 4.76 1aaqB1 PRO 81 HB2 -0.01 0.00 0.04 -0.04 2.28 2.27 1aaqB1 PRO 81 HB3 -0.01 0.04 0.08 -0.04 2.02 2.08 1aaqB1 PRO 81 HG2 -0.02 0.01 0.01 -0.04 2.03 1.99 1aaqB1 PRO 81 HG3 -0.02 0.03 0.03 -0.04 2.03 2.04 1aaqB1 PRO 81 HD2 -0.02 0.05 0.19 -0.04 3.68 3.86 1aaqB1 PRO 81 HD3 -0.02 0.20 0.08 -0.04 3.65 3.86 1aaqB1 VAL 82 H -0.02 0.28 -0.11 -0.55 8.24 7.84 1aaqB1 VAL 82 HA -0.02 0.10 0.69 -0.75 4.13 4.15 1aaqB1 VAL 82 HB -0.01 0.04 -0.48 -0.04 2.12 1.63 1aaqB1 VAL 82 HG13 -0.02 -0.00 -0.18 -0.04 0.97 0.73 1aaqB1 VAL 82 HG23 -0.01 0.03 0.02 -0.04 0.95 0.94 1aaqB1 ASN 83 H -0.02 0.19 0.17 -0.55 8.53 8.33 1aaqB1 ASN 83 HA -0.02 0.12 0.86 -0.75 4.76 4.96 1aaqB1 ASN 83 HB2 -0.02 0.20 0.38 -0.04 2.88 3.40 1aaqB1 ASN 83 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.73 1aaqB1 ASN 83 HD21 -0.02 0.01 0.04 -0.04 7.03 7.02 1aaqB1 ASN 83 HD22 -0.02 0.27 0.16 -0.04 7.74 8.11 1aaqB1 ILE 84 H -0.02 0.67 0.33 -0.55 8.25 8.68 1aaqB1 ILE 84 HA -0.02 0.19 0.81 -0.75 4.18 4.41 1aaqB1 ILE 84 HB -0.02 -0.03 0.24 -0.04 1.89 2.04 1aaqB1 ILE 84 HG12 -0.02 -0.00 -0.08 -0.04 1.49 1.35 1aaqB1 ILE 84 HG13 -0.02 0.03 -0.50 -0.04 1.21 0.68 1aaqB1 ILE 84 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1aaqB1 ILE 84 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 1aaqB1 ILE 85 H -0.02 0.48 0.15 -0.55 8.25 8.31 1aaqB1 ILE 85 HA -0.02 0.05 0.69 -0.75 4.18 4.15 1aaqB1 ILE 85 HB -0.02 -0.00 0.06 -0.04 1.89 1.89 1aaqB1 ILE 85 HG12 -0.02 -0.04 -0.24 -0.04 1.49 1.14 1aaqB1 ILE 85 HG13 -0.03 0.03 -0.18 -0.04 1.21 0.99 1aaqB1 ILE 85 HG23 -0.02 0.02 -0.16 -0.04 0.93 0.73 1aaqB1 ILE 85 HD13 -0.02 0.02 -0.20 -0.04 0.88 0.64 1aaqB1 GLY 86 H -0.01 0.02 -0.06 -0.55 8.43 7.84 1aaqB1 GLY 86 HA2 -0.01 0.35 0.75 -0.51 4.01 4.59 1aaqB1 GLY 86 HA3 -0.01 0.10 -0.09 -0.51 4.01 3.50 1aaqB1 ARG 87 H -0.01 0.78 0.16 -0.55 8.46 8.84 1aaqB1 ARG 87 HA -0.00 -0.02 0.16 -0.75 4.34 3.73 1aaqB1 ARG 87 HB2 -0.00 0.09 0.25 -0.04 1.90 2.20 1aaqB1 ARG 87 HB3 0.00 -0.01 0.05 -0.04 1.80 1.80 1aaqB1 ARG 87 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.62 1aaqB1 ARG 87 HG3 -0.01 0.03 0.09 -0.04 1.67 1.74 1aaqB1 ARG 87 HD2 -0.00 0.06 0.06 -0.04 3.22 3.30 1aaqB1 ARG 87 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1aaqB1 ASN 88 H 0.00 0.24 -0.18 -0.55 8.53 8.05 1aaqB1 ASN 88 HA 0.01 0.14 0.71 -0.75 4.76 4.86 1aaqB1 ASN 88 HB2 0.01 -0.01 0.08 -0.04 2.88 2.92 1aaqB1 ASN 88 HB3 0.01 0.07 0.16 -0.04 2.79 2.98 1aaqB1 ASN 88 HD21 0.01 0.21 0.15 -0.04 7.03 7.37 1aaqB1 ASN 88 HD22 0.02 -0.13 0.09 -0.04 7.74 7.68 1aaqB1 LEU 89 H -0.00 0.23 -0.13 -0.55 8.37 7.92 1aaqB1 LEU 89 HA 0.00 0.16 0.73 -0.75 4.35 4.49 1aaqB1 LEU 89 HB2 -0.01 0.00 0.05 -0.04 1.64 1.64 1aaqB1 LEU 89 HB3 -0.01 0.03 -0.08 -0.04 1.64 1.55 1aaqB1 LEU 89 HG 0.00 -0.07 -0.09 -0.04 1.64 1.44 1aaqB1 LEU 89 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 1aaqB1 LEU 89 HD23 0.01 0.02 -0.22 -0.04 0.89 0.66 1aaqB1 LEU 90 H -0.01 0.48 -0.05 -0.55 8.37 8.24 1aaqB1 LEU 90 HA -0.02 -0.02 0.17 -0.75 4.35 3.73 1aaqB1 LEU 90 HB2 -0.01 0.03 -0.16 -0.04 1.64 1.46 1aaqB1 LEU 90 HB3 -0.01 0.08 -0.19 -0.04 1.64 1.48 1aaqB1 LEU 90 HG -0.02 -0.01 -0.14 -0.04 1.64 1.43 1aaqB1 LEU 90 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.68 1aaqB1 LEU 90 HD23 -0.01 -0.03 -0.36 -0.04 0.89 0.45 1aaqB1 THR 91 H 0.00 0.31 -0.43 -0.55 8.28 7.61 1aaqB1 THR 91 HA 0.01 0.11 0.45 -0.75 4.39 4.20 1aaqB1 THR 91 HB 0.01 -0.03 -0.01 -0.04 4.32 4.26 1aaqB1 THR 91 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 1aaqB1 GLN 92 H 0.01 0.41 -0.14 -0.55 8.47 8.19 1aaqB1 GLN 92 HA 0.02 0.04 0.49 -0.75 4.36 4.15 1aaqB1 GLN 92 HB2 0.01 0.08 0.26 -0.04 2.15 2.46 1aaqB1 GLN 92 HB3 0.02 -0.03 0.07 -0.04 2.02 2.04 1aaqB1 GLN 92 HG2 0.02 0.02 0.13 -0.04 2.40 2.53 1aaqB1 GLN 92 HG3 0.02 -0.01 0.13 -0.04 2.39 2.49 1aaqB1 GLN 92 HE21 0.01 0.11 0.14 -0.04 6.97 7.20 1aaqB1 GLN 92 HE22 0.01 0.13 0.16 -0.04 7.69 7.95 1aaqB1 ILE 93 H 0.00 0.19 -0.29 -0.55 8.25 7.60 1aaqB1 ILE 93 HA 0.10 0.18 0.72 -0.75 4.18 4.42 1aaqB1 ILE 93 HB -0.13 0.02 0.09 -0.04 1.89 1.83 1aaqB1 ILE 93 HG12 -0.04 -0.04 -0.12 -0.04 1.49 1.25 1aaqB1 ILE 93 HG13 -0.05 0.01 -0.23 -0.04 1.21 0.91 1aaqB1 ILE 93 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.71 1aaqB1 ILE 93 HD13 -0.14 -0.02 -0.13 -0.04 0.88 0.55 1aaqB1 GLY 94 H 0.02 0.32 -0.65 -0.55 8.43 7.57 1aaqB1 GLY 94 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 1aaqB1 GLY 94 HA3 0.03 0.02 0.50 -0.51 4.01 4.06 1aaqB1 CYS 95 H -0.01 0.36 -0.03 -0.55 8.50 8.27 1aaqB1 CYS 95 HA -0.00 0.09 0.37 -0.75 4.58 4.29 1aaqB1 CYS 95 HB2 -0.01 -0.09 -0.04 -0.04 2.97 2.79 1aaqB1 CYS 95 HB3 -0.01 -0.02 -0.01 -0.04 2.97 2.89 1aaqB1 THR 96 H 0.01 0.25 0.20 -0.55 8.28 8.18 1aaqB1 THR 96 HA 0.01 0.10 0.55 -0.75 4.39 4.29 1aaqB1 THR 96 HB 0.01 0.06 -0.03 -0.04 4.32 4.31 1aaqB1 THR 96 HG23 0.00 0.03 -0.11 -0.04 1.22 1.10 1aaqB1 LEU 97 H 0.03 0.14 0.13 -0.55 8.37 8.13 1aaqB1 LEU 97 HA 0.04 0.11 0.66 -0.75 4.35 4.41 1aaqB1 LEU 97 HB2 0.04 -0.03 0.13 -0.04 1.64 1.74 1aaqB1 LEU 97 HB3 0.11 0.01 0.03 -0.04 1.64 1.75 1aaqB1 LEU 97 HG 0.06 0.01 0.00 -0.04 1.64 1.67 1aaqB1 LEU 97 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1aaqB1 LEU 97 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 1aaqB1 ASN 98 H 0.08 0.30 0.19 -0.55 8.53 8.55 1aaqB1 ASN 98 HA 0.00 0.17 0.74 -0.75 4.76 4.91 1aaqB1 ASN 98 HB2 0.03 -0.03 -0.07 -0.04 2.88 2.76 1aaqB1 ASN 98 HB3 -0.01 -0.02 -0.06 -0.04 2.79 2.66 1aaqB1 ASN 98 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.92 1aaqB1 ASN 98 HD22 -0.02 -0.03 -0.04 -0.04 7.74 7.61 1aaqB1 PHE 99 H -0.09 0.37 0.03 -0.55 8.34 8.10 1aaqB1 PHE 99 HA -0.01 0.21 0.58 -0.75 4.62 4.64 1aaqB1 PHE 99 HB2 -0.02 0.04 0.03 -0.04 3.15 3.16 1aaqB1 PHE 99 HB3 -0.03 0.04 -0.26 -0.04 3.06 2.77 1aaqB1 PHE 99 HD2 -0.02 -0.02 -0.09 -0.04 7.28 7.11 1aaqB1 PHE 99 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1aaqB1 PHE 99 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26