============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 1 0.900 -41.302 -28.920 37.361 -99.200 -91.000 PHE 2 1.000 -39.366 -26.590 29.328 -99.200 -91.000 HIS 3 0.900 -38.619 -21.926 38.740 -99.200 -91.000 TYR 4 0.840 -41.269 -20.758 31.626 -99.200 -91.000 TYR 19 0.840 -48.151 -19.579 32.918 -99.200 -91.000 TYR 25 0.840 -46.349 -25.858 27.815 -99.200 -91.000 TRP 26 1.040 -44.714 -17.736 30.440 -99.200 -91.000 TRP6 26 1.020 -45.511 -15.588 29.893 -99.200 -91.000 TYR 28 0.840 -42.949 -15.476 20.243 -99.200 -91.000 PHE 37 1.000 -33.858 -27.151 29.743 -99.200 -91.000 PHE 39 1.000 -25.056 -20.146 29.592 -99.200 -91.000 PHE 44 1.000 -23.980 -31.403 26.738 -99.200 -91.000 HIS 46 0.900 -18.857 -22.941 21.091 -99.200 -91.000 HIS 50 0.900 -15.104 -25.763 21.966 -99.200 -91.000 PHE 53 1.000 -24.768 -16.225 16.565 -99.200 -91.000 HIS 63 0.900 -37.322 -28.607 10.516 -99.200 -91.000 TYR 66 0.840 -39.075 -28.574 24.359 -99.200 -91.000 TYR 67 0.840 -39.005 -18.319 20.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nnqA1 HIS 12 HA 0.25 -0.06 0.20 -0.75 4.63 4.26 3nnqA1 HIS 12 HB2 0.16 0.05 0.02 -0.04 3.26 3.45 3nnqA1 HIS 12 HB3 0.12 -0.02 0.05 -0.04 3.20 3.31 3nnqA1 HIS 12 HD2 0.09 0.02 -0.03 -0.04 6.97 7.01 3nnqA1 HIS 12 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.68 3nnqA1 PHE 13 H 0.51 0.10 0.09 -0.55 8.34 8.50 3nnqA1 PHE 13 HA 0.08 0.07 0.61 -0.75 4.62 4.62 3nnqA1 PHE 13 HB2 0.15 0.00 0.14 -0.04 3.15 3.40 3nnqA1 PHE 13 HB3 0.51 -0.05 0.04 -0.04 3.06 3.51 3nnqA1 PHE 13 HD2 0.02 -0.04 0.00 -0.04 7.28 7.22 3nnqA1 PHE 13 HE2 -0.35 -0.00 -0.20 -0.04 7.38 6.79 3nnqA1 PHE 13 HZ -1.19 -0.01 -0.11 -0.04 7.32 5.96 3nnqA1 HIS 14 H 0.23 0.16 0.19 -0.55 8.41 8.45 3nnqA1 HIS 14 HA -0.03 0.21 0.96 -0.75 4.63 5.01 3nnqA1 HIS 14 HB2 -0.12 0.11 -0.04 -0.04 3.26 3.17 3nnqA1 HIS 14 HB3 0.03 -0.06 0.13 -0.04 3.20 3.25 3nnqA1 HIS 14 HD2 -0.04 0.05 0.04 -0.04 6.97 6.97 3nnqA1 HIS 14 HE1 0.03 -0.08 -0.06 -0.04 7.75 7.59 3nnqA1 TYR 15 H -0.26 0.24 0.14 -0.55 8.29 7.86 3nnqA1 TYR 15 HA -0.07 0.07 0.87 -0.75 4.56 4.68 3nnqA1 TYR 15 HB2 -0.09 0.06 0.03 -0.04 3.06 3.03 3nnqA1 TYR 15 HB3 -0.16 -0.08 0.04 -0.04 2.98 2.74 3nnqA1 TYR 15 HD2 -0.01 -0.06 -0.55 -0.04 7.15 6.49 3nnqA1 TYR 15 HE2 0.59 -0.06 0.02 -0.04 6.85 7.36 3nnqA1 THR 16 H -0.02 -0.01 0.23 -0.55 8.28 7.93 3nnqA1 THR 16 HA -0.03 0.34 0.86 -0.75 4.39 4.80 3nnqA1 THR 16 HB -0.00 0.02 0.20 -0.04 4.32 4.50 3nnqA1 THR 16 HG23 0.05 0.06 0.01 -0.04 1.22 1.29 3nnqA1 VAL 17 H -0.02 0.24 0.18 -0.55 8.24 8.09 3nnqA1 VAL 17 HA -0.03 0.14 0.44 -0.75 4.13 3.93 3nnqA1 VAL 17 HB -0.02 -0.04 0.18 -0.04 2.12 2.20 3nnqA1 VAL 17 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.79 3nnqA1 VAL 17 HG23 -0.00 0.04 0.08 -0.04 0.95 1.02 3nnqA1 THR 18 H -0.05 0.11 -0.06 -0.55 8.28 7.73 3nnqA1 THR 18 HA -0.07 0.14 0.36 -0.75 4.39 4.07 3nnqA1 THR 18 HB -0.07 -0.08 0.06 -0.04 4.32 4.19 3nnqA1 THR 18 HG23 -0.07 0.03 -0.04 -0.04 1.22 1.10 3nnqA1 ASP 19 H -0.11 -0.02 -0.28 -0.55 8.40 7.45 3nnqA1 ASP 19 HA -0.21 0.05 0.40 -0.75 4.63 4.12 3nnqA1 ASP 19 HB2 -0.16 0.10 0.23 -0.04 2.71 2.84 3nnqA1 ASP 19 HB3 -0.40 0.12 0.01 -0.04 2.70 2.38 3nnqA1 ILE 20 H -0.19 0.56 -0.09 -0.55 8.25 7.99 3nnqA1 ILE 20 HA -0.74 0.01 0.41 -0.75 4.18 3.11 3nnqA1 ILE 20 HB -0.08 0.09 0.15 -0.04 1.89 2.01 3nnqA1 ILE 20 HG12 0.02 -0.02 -0.03 -0.04 1.49 1.42 3nnqA1 ILE 20 HG13 -0.08 0.07 -0.02 -0.04 1.21 1.14 3nnqA1 ILE 20 HG23 0.09 0.00 -0.09 -0.04 0.93 0.89 3nnqA1 ILE 20 HD13 0.06 -0.00 -0.09 -0.04 0.88 0.80 3nnqA1 LYS 21 H -0.13 0.65 -0.11 -0.55 8.42 8.27 3nnqA1 LYS 21 HA -0.08 0.03 0.44 -0.75 4.32 3.96 3nnqA1 LYS 21 HB2 -0.06 -0.01 0.09 -0.04 1.87 1.84 3nnqA1 LYS 21 HB3 -0.08 0.07 0.19 -0.04 1.79 1.93 3nnqA1 LYS 21 HG2 -0.06 0.01 -0.19 -0.04 1.46 1.18 3nnqA1 LYS 21 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.41 3nnqA1 LYS 21 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 3nnqA1 LYS 21 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.54 3nnqA1 LYS 21 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.90 3nnqA1 LYS 21 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 3nnqA1 ASP 22 H -0.17 0.58 -0.06 -0.55 8.40 8.20 3nnqA1 ASP 22 HA -0.11 0.06 0.45 -0.75 4.63 4.27 3nnqA1 ASP 22 HB2 -0.18 0.05 0.10 -0.04 2.71 2.64 3nnqA1 ASP 22 HB3 -0.12 -0.05 0.02 -0.04 2.70 2.51 3nnqA1 LEU 23 H -0.38 0.51 -0.18 -0.55 8.37 7.77 3nnqA1 LEU 23 HA -0.33 0.03 0.45 -0.75 4.35 3.75 3nnqA1 LEU 23 HB2 -1.18 0.05 0.18 -0.04 1.64 0.64 3nnqA1 LEU 23 HB3 -1.15 -0.01 -0.09 -0.04 1.64 0.35 3nnqA1 LEU 23 HG -0.52 0.06 -0.01 -0.04 1.64 1.12 3nnqA1 LEU 23 HD13 -1.24 -0.04 -0.19 -0.04 0.93 -0.58 3nnqA1 LEU 23 HD23 -0.20 -0.00 -0.09 -0.04 0.89 0.55 3nnqA1 THR 24 H -0.26 0.70 0.06 -0.55 8.28 8.24 3nnqA1 THR 24 HA 0.16 0.11 0.53 -0.75 4.39 4.44 3nnqA1 THR 24 HB 0.09 -0.02 0.07 -0.04 4.32 4.42 3nnqA1 THR 24 HG23 0.22 0.04 0.07 -0.04 1.22 1.50 3nnqA1 LYS 25 H -0.08 0.38 -0.31 -0.55 8.42 7.85 3nnqA1 LYS 25 HA -0.02 0.04 0.47 -0.75 4.32 4.06 3nnqA1 LYS 25 HB2 -0.07 0.29 0.24 -0.04 1.87 2.29 3nnqA1 LYS 25 HB3 -0.05 -0.02 -0.01 -0.04 1.79 1.66 3nnqA1 LYS 25 HG2 -0.02 -0.02 0.08 -0.04 1.46 1.46 3nnqA1 LYS 25 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.42 3nnqA1 LYS 25 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 3nnqA1 LYS 25 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 3nnqA1 LYS 25 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 3nnqA1 LYS 25 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 3nnqA1 LEU 26 H -0.12 0.16 -0.54 -0.55 8.37 7.31 3nnqA1 LEU 26 HA -0.12 0.07 0.65 -0.75 4.35 4.20 3nnqA1 LEU 26 HB2 -0.23 0.10 0.13 -0.04 1.64 1.61 3nnqA1 LEU 26 HB3 -0.36 -0.00 0.18 -0.04 1.64 1.42 3nnqA1 LEU 26 HG -1.40 -0.01 -0.06 -0.04 1.64 0.12 3nnqA1 LEU 26 HD13 -0.14 -0.00 0.09 -0.04 0.93 0.83 3nnqA1 LEU 26 HD23 -0.46 -0.04 -0.04 -0.04 0.89 0.31 3nnqA1 GLY 27 H -0.01 0.28 -0.19 -0.55 8.43 7.97 3nnqA1 GLY 27 HA2 0.09 0.05 0.31 -0.51 4.01 3.95 3nnqA1 GLY 27 HA3 0.12 0.08 0.68 -0.51 4.01 4.38 3nnqA1 ALA 28 H 0.04 0.36 0.08 -0.55 8.40 8.33 3nnqA1 ALA 28 HA 0.39 0.09 0.73 -0.75 4.34 4.79 3nnqA1 ALA 28 HB3 0.19 -0.00 -0.02 -0.04 1.41 1.54 3nnqA1 ILE 29 H 0.25 0.46 0.35 -0.55 8.25 8.75 3nnqA1 ILE 29 HA 0.04 0.21 0.96 -0.75 4.18 4.64 3nnqA1 ILE 29 HB -0.08 0.01 0.03 -0.04 1.89 1.81 3nnqA1 ILE 29 HG12 0.07 0.06 0.12 -0.04 1.49 1.69 3nnqA1 ILE 29 HG13 -0.01 -0.11 -0.10 -0.04 1.21 0.94 3nnqA1 ILE 29 HG23 0.05 0.03 -0.06 -0.04 0.93 0.90 3nnqA1 ILE 29 HD13 -0.04 0.00 -0.06 -0.04 0.88 0.74 3nnqA1 TYR 30 H -0.51 0.21 0.13 -0.55 8.29 7.56 3nnqA1 TYR 30 HA -0.86 0.12 0.89 -0.75 4.56 3.95 3nnqA1 TYR 30 HB2 -3.29 0.00 -0.06 -0.04 3.06 -0.33 3nnqA1 TYR 30 HB3 -0.99 -0.00 0.08 -0.04 2.98 2.02 3nnqA1 TYR 30 HD2 -0.58 -0.05 -0.31 -0.04 7.15 6.17 3nnqA1 TYR 30 HE2 -0.16 0.09 -0.40 -0.04 6.85 6.35 3nnqA1 ASP 31 H -0.56 0.65 0.10 -0.55 8.40 8.05 3nnqA1 ASP 31 HA -0.43 0.09 0.69 -0.75 4.63 4.22 3nnqA1 ASP 31 HB2 -0.37 0.08 0.05 -0.04 2.71 2.44 3nnqA1 ASP 31 HB3 -0.64 -0.02 0.19 -0.04 2.70 2.19 3nnqA1 LYS 32 H -0.46 0.27 0.14 -0.55 8.42 7.81 3nnqA1 LYS 32 HA -0.61 0.09 0.26 -0.75 4.32 3.30 3nnqA1 LYS 32 HB2 -0.22 -0.03 0.18 -0.04 1.87 1.76 3nnqA1 LYS 32 HB3 -0.16 0.06 -0.03 -0.04 1.79 1.62 3nnqA1 LYS 32 HG2 -0.07 0.02 0.02 -0.04 1.46 1.39 3nnqA1 LYS 32 HG3 -0.09 0.00 0.01 -0.04 1.46 1.34 3nnqA1 LYS 32 HD2 -0.23 0.08 0.07 -0.04 1.69 1.57 3nnqA1 LYS 32 HD3 -0.13 -0.00 0.06 -0.04 1.68 1.58 3nnqA1 LYS 32 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 3nnqA1 LYS 32 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 3nnqA1 THR 33 H -0.24 0.08 -0.06 -0.55 8.28 7.52 3nnqA1 THR 33 HA -0.12 0.11 0.38 -0.75 4.39 4.01 3nnqA1 THR 33 HB -0.12 0.07 -0.07 -0.04 4.32 4.16 3nnqA1 THR 33 HG23 -0.08 0.01 0.04 -0.04 1.22 1.15 3nnqA1 LYS 34 H -0.37 0.05 -0.55 -0.55 8.42 7.00 3nnqA1 LYS 34 HA -0.18 0.18 0.56 -0.75 4.32 4.13 3nnqA1 LYS 34 HB2 -0.43 -0.12 0.03 -0.04 1.87 1.31 3nnqA1 LYS 34 HB3 -1.05 -0.01 0.02 -0.04 1.79 0.71 3nnqA1 LYS 34 HG2 -0.39 0.02 0.05 -0.04 1.46 1.10 3nnqA1 LYS 34 HG3 -0.12 0.05 0.05 -0.04 1.46 1.40 3nnqA1 LYS 34 HD2 -0.16 -0.05 -0.05 -0.04 1.69 1.39 3nnqA1 LYS 34 HD3 -0.21 -0.01 -0.03 -0.04 1.68 1.39 3nnqA1 LYS 34 HE2 0.13 0.03 -0.01 -0.04 2.99 3.10 3nnqA1 LYS 34 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 3nnqA1 LYS 35 H -0.34 0.37 -0.16 -0.55 8.42 7.74 3nnqA1 LYS 35 HA -0.02 0.02 0.31 -0.75 4.32 3.89 3nnqA1 LYS 35 HB2 0.12 0.31 0.26 -0.04 1.87 2.53 3nnqA1 LYS 35 HB3 0.12 -0.06 0.17 -0.04 1.79 1.98 3nnqA1 LYS 35 HG2 0.05 -0.04 -0.03 -0.04 1.46 1.40 3nnqA1 LYS 35 HG3 -0.00 0.05 -0.41 -0.04 1.46 1.06 3nnqA1 LYS 35 HD2 0.12 0.04 -0.04 -0.04 1.69 1.77 3nnqA1 LYS 35 HD3 0.16 -0.04 0.00 -0.04 1.68 1.76 3nnqA1 LYS 35 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.96 3nnqA1 LYS 35 HE3 0.04 0.04 -0.02 -0.04 2.99 3.00 3nnqA1 TYR 36 H -0.50 0.12 -0.38 -0.55 8.29 6.98 3nnqA1 TYR 36 HA 0.13 0.16 0.95 -0.75 4.56 5.04 3nnqA1 TYR 36 HB2 0.12 0.01 0.12 -0.04 3.06 3.27 3nnqA1 TYR 36 HB3 0.01 0.05 -0.12 -0.04 2.98 2.88 3nnqA1 TYR 36 HD2 0.05 0.19 -0.21 -0.04 7.15 7.13 3nnqA1 TYR 36 HE2 -0.00 0.00 -0.05 -0.04 6.85 6.76 3nnqA1 TRP 37 H 1.02 0.13 0.16 -0.55 7.97 8.74 3nnqA1 TRP 37 HA 0.31 0.08 0.84 -0.75 4.62 5.10 3nnqA1 TRP 37 HB2 0.44 -0.03 0.06 -0.04 3.23 3.66 3nnqA1 TRP 37 HB3 0.22 0.08 -0.07 -0.04 3.23 3.42 3nnqA1 TRP 37 HD1 0.46 0.01 -0.03 -0.04 7.22 7.62 3nnqA1 TRP 37 HE1 -0.25 0.01 -0.09 -0.04 10.20 9.83 3nnqA1 TRP 37 HE3 0.11 0.06 -0.56 -0.04 7.59 7.16 3nnqA1 TRP 37 HZ2 -0.07 -0.01 -0.05 -0.04 7.44 7.27 3nnqA1 TRP 37 HZ3 0.05 0.36 -0.27 -0.04 7.13 7.23 3nnqA1 TRP 37 HH2 0.02 0.03 -0.04 -0.04 7.19 7.16 3nnqA1 VAL 38 H 0.31 0.85 0.41 -0.55 8.24 9.26 3nnqA1 VAL 38 HA 0.27 0.33 1.05 -0.75 4.13 5.03 3nnqA1 VAL 38 HB 0.09 -0.07 0.05 -0.04 2.12 2.16 3nnqA1 VAL 38 HG13 0.08 0.00 -0.28 -0.04 0.97 0.73 3nnqA1 VAL 38 HG23 0.22 0.02 -0.29 -0.04 0.95 0.86 3nnqA1 TYR 39 H 0.17 0.75 0.19 -0.55 8.29 8.84 3nnqA1 TYR 39 HA -0.03 0.08 0.64 -0.75 4.56 4.49 3nnqA1 TYR 39 HB2 -0.11 -0.02 -0.15 -0.04 3.06 2.74 3nnqA1 TYR 39 HB3 -0.51 0.02 -0.01 -0.04 2.98 2.44 3nnqA1 TYR 39 HD2 -0.95 -0.00 -0.09 -0.04 7.15 6.07 3nnqA1 TYR 39 HE2 -0.11 0.06 -0.09 -0.04 6.85 6.66 3nnqA1 GLN 40 H -0.53 0.19 0.11 -0.55 8.47 7.69 3nnqA1 GLN 40 HA -0.28 0.04 0.33 -0.75 4.36 3.70 3nnqA1 GLN 40 HB2 -0.14 0.18 -0.02 -0.04 2.15 2.12 3nnqA1 GLN 40 HB3 -0.13 0.04 0.18 -0.04 2.02 2.07 3nnqA1 GLN 40 HG2 -0.53 0.03 0.03 -0.04 2.40 1.89 3nnqA1 GLN 40 HG3 -1.52 -0.09 -0.18 -0.04 2.39 0.56 3nnqA1 GLN 40 HE21 0.17 -0.02 -0.01 -0.04 6.97 7.07 3nnqA1 GLN 40 HE22 -0.11 0.02 -0.01 -0.04 7.69 7.55 3nnqA1 GLY 41 H -0.06 -0.00 -0.28 -0.55 8.43 7.54 3nnqA1 GLY 41 HA2 -0.01 -0.04 0.21 -0.51 4.01 3.66 3nnqA1 GLY 41 HA3 -0.03 0.09 0.27 -0.51 4.01 3.84 3nnqA1 LYS 42 H 0.03 0.26 -0.56 -0.55 8.42 7.60 3nnqA1 LYS 42 HA 0.00 0.27 0.97 -0.75 4.32 4.80 3nnqA1 LYS 42 HB2 0.16 -0.10 -0.07 -0.04 1.87 1.82 3nnqA1 LYS 42 HB3 0.05 0.23 0.04 -0.04 1.79 2.07 3nnqA1 LYS 42 HG2 0.02 -0.02 -0.42 -0.04 1.46 1.00 3nnqA1 LYS 42 HG3 0.10 -0.07 -0.16 -0.04 1.46 1.29 3nnqA1 LYS 42 HD2 0.02 0.04 -0.36 -0.04 1.69 1.35 3nnqA1 LYS 42 HD3 -0.03 0.07 0.01 -0.04 1.68 1.68 3nnqA1 LYS 42 HE2 -0.00 -0.06 -0.07 -0.04 2.99 2.82 3nnqA1 LYS 42 HE3 0.04 -0.08 -0.08 -0.04 2.99 2.83 3nnqA1 PRO 43 HA 0.10 0.17 0.73 -0.51 4.44 4.94 3nnqA1 PRO 43 HB2 -0.22 -0.02 0.03 -0.04 2.28 2.03 3nnqA1 PRO 43 HB3 -1.04 0.01 0.10 -0.04 2.02 1.05 3nnqA1 PRO 43 HG2 -0.35 0.04 0.08 -0.04 2.03 1.75 3nnqA1 PRO 43 HG3 -0.27 0.00 0.07 -0.04 2.03 1.80 3nnqA1 PRO 43 HD2 -0.19 0.48 0.38 -0.04 3.68 4.30 3nnqA1 PRO 43 HD3 -0.07 0.15 0.24 -0.04 3.65 3.93 3nnqA1 VAL 44 H 0.21 0.56 0.20 -0.55 8.24 8.66 3nnqA1 VAL 44 HA 0.23 0.23 0.47 -0.75 4.13 4.31 3nnqA1 VAL 44 HB 0.22 -0.10 0.01 -0.04 2.12 2.21 3nnqA1 VAL 44 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 3nnqA1 VAL 44 HG23 0.24 0.01 -0.29 -0.04 0.95 0.87 3nnqA1 PRO 46 HA -0.26 -0.06 0.18 -0.51 4.44 3.79 3nnqA1 PRO 46 HB2 0.12 -0.22 0.03 -0.04 2.28 2.17 3nnqA1 PRO 46 HB3 -0.03 -0.09 0.15 -0.04 2.02 2.01 3nnqA1 PRO 46 HG2 0.31 -0.00 0.10 -0.04 2.03 2.39 3nnqA1 PRO 46 HG3 0.03 -0.00 0.03 -0.04 2.03 2.05 3nnqA1 PRO 46 HD2 0.12 -0.02 -0.10 -0.04 3.68 3.64 3nnqA1 PRO 46 HD3 0.70 0.29 0.87 -0.04 3.65 5.48 3nnqA1 ASP 47 H -0.08 0.03 0.14 -0.55 8.40 7.94 3nnqA1 ASP 47 HA 0.00 0.34 0.41 -0.75 4.63 4.63 3nnqA1 ASP 47 HB2 -0.07 -0.02 0.08 -0.04 2.71 2.66 3nnqA1 ASP 47 HB3 -0.04 -0.11 0.12 -0.04 2.70 2.64 3nnqA1 GLN 48 H 0.03 0.05 0.04 -0.55 8.47 8.05 3nnqA1 GLN 48 HA 0.08 0.10 0.39 -0.75 4.36 4.18 3nnqA1 GLN 48 HB2 0.02 -0.05 0.13 -0.04 2.15 2.21 3nnqA1 GLN 48 HB3 0.07 0.05 0.05 -0.04 2.02 2.15 3nnqA1 GLN 48 HG2 0.02 0.04 0.01 -0.04 2.40 2.42 3nnqA1 GLN 48 HG3 0.06 0.04 -0.05 -0.04 2.39 2.40 3nnqA1 GLN 48 HE21 -0.25 0.04 -0.00 -0.04 6.97 6.72 3nnqA1 GLN 48 HE22 0.08 0.03 0.01 -0.04 7.69 7.77 3nnqA1 PHE 49 H 0.20 0.04 -0.25 -0.55 8.34 7.78 3nnqA1 PHE 49 HA -0.03 0.06 0.43 -0.75 4.62 4.33 3nnqA1 PHE 49 HB2 -0.06 -0.05 0.07 -0.04 3.15 3.07 3nnqA1 PHE 49 HB3 -0.03 0.16 -0.00 -0.04 3.06 3.15 3nnqA1 PHE 49 HD2 -0.16 -0.00 -0.23 -0.04 7.28 6.84 3nnqA1 PHE 49 HE2 -0.23 0.03 -0.06 -0.04 7.38 7.07 3nnqA1 PHE 49 HZ -0.23 0.03 -0.05 -0.04 7.32 7.02 3nnqA1 THR 50 H 0.20 0.49 -0.22 -0.55 8.28 8.20 3nnqA1 THR 50 HA 0.17 0.01 0.37 -0.75 4.39 4.18 3nnqA1 THR 50 HB 0.08 0.12 0.22 -0.04 4.32 4.70 3nnqA1 THR 50 HG23 0.03 -0.02 -0.15 -0.04 1.22 1.04 3nnqA1 PHE 51 H 0.20 0.55 -0.13 -0.55 8.34 8.41 3nnqA1 PHE 51 HA -0.03 0.01 0.41 -0.75 4.62 4.26 3nnqA1 PHE 51 HB2 -0.03 -0.01 0.08 -0.04 3.15 3.15 3nnqA1 PHE 51 HB3 -0.02 0.03 0.19 -0.04 3.06 3.22 3nnqA1 PHE 51 HD2 -0.05 0.02 -0.05 -0.04 7.28 7.17 3nnqA1 PHE 51 HE2 -0.04 0.02 -0.05 -0.04 7.38 7.26 3nnqA1 PHE 51 HZ -0.03 0.02 -0.04 -0.04 7.32 7.23 3nnqA1 GLU 52 H 0.12 0.73 0.01 -0.55 8.60 8.91 3nnqA1 GLU 52 HA -0.26 -0.02 0.38 -0.75 4.29 3.64 3nnqA1 GLU 52 HB2 -0.21 0.10 0.19 -0.04 2.09 2.12 3nnqA1 GLU 52 HB3 -0.19 -0.02 0.00 -0.04 1.99 1.74 3nnqA1 GLU 52 HG2 0.08 -0.05 0.05 -0.04 2.34 2.38 3nnqA1 GLU 52 HG3 0.13 0.12 0.08 -0.04 2.34 2.62 3nnqA1 LEU 53 H -0.12 0.61 -0.22 -0.55 8.37 8.09 3nnqA1 LEU 53 HA -0.08 0.01 0.42 -0.75 4.35 3.94 3nnqA1 LEU 53 HB2 -0.03 0.01 0.08 -0.04 1.64 1.66 3nnqA1 LEU 53 HB3 0.04 0.13 0.16 -0.04 1.64 1.93 3nnqA1 LEU 53 HG 0.06 -0.02 -0.24 -0.04 1.64 1.40 3nnqA1 LEU 53 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 3nnqA1 LEU 53 HD23 0.14 -0.00 -0.05 -0.04 0.89 0.93 3nnqA1 LEU 54 H -0.07 0.71 -0.00 -0.55 8.37 8.46 3nnqA1 LEU 54 HA -0.03 -0.01 0.36 -0.75 4.35 3.92 3nnqA1 LEU 54 HB2 -0.12 0.05 0.14 -0.04 1.64 1.67 3nnqA1 LEU 54 HB3 -0.09 -0.06 -0.02 -0.04 1.64 1.43 3nnqA1 LEU 54 HG -0.00 0.29 0.09 -0.04 1.64 1.98 3nnqA1 LEU 54 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.78 3nnqA1 LEU 54 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 3nnqA1 ASP 55 H -0.41 0.86 -0.04 -0.55 8.40 8.26 3nnqA1 ASP 55 HA -0.22 -0.02 0.47 -0.75 4.63 4.10 3nnqA1 ASP 55 HB2 -1.01 -0.03 0.08 -0.04 2.71 1.71 3nnqA1 ASP 55 HB3 -0.53 0.13 0.14 -0.04 2.70 2.39 3nnqA1 PHE 56 H -0.02 0.56 -0.22 -0.55 8.34 8.10 3nnqA1 PHE 56 HA -0.12 -0.04 0.39 -0.75 4.62 4.10 3nnqA1 PHE 56 HB2 -0.13 -0.00 0.15 -0.04 3.15 3.12 3nnqA1 PHE 56 HB3 -0.12 0.22 0.25 -0.04 3.06 3.37 3nnqA1 PHE 56 HD2 -0.07 0.02 -0.04 -0.04 7.28 7.15 3nnqA1 PHE 56 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.25 3nnqA1 PHE 56 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.21 3nnqA1 LEU 57 H 0.02 0.53 -0.10 -0.55 8.37 8.28 3nnqA1 LEU 57 HA -0.24 0.03 0.51 -0.75 4.35 3.90 3nnqA1 LEU 57 HB2 -0.02 0.11 0.14 -0.04 1.64 1.84 3nnqA1 LEU 57 HB3 -0.04 -0.06 -0.00 -0.04 1.64 1.50 3nnqA1 LEU 57 HG 0.12 0.22 0.02 -0.04 1.64 1.96 3nnqA1 LEU 57 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 3nnqA1 LEU 57 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.86 3nnqA1 HIS 58 H -0.05 0.62 -0.10 -0.55 8.41 8.33 3nnqA1 HIS 58 HA -0.19 -0.04 0.45 -0.75 4.63 4.10 3nnqA1 HIS 58 HB2 -0.14 0.04 0.10 -0.04 3.26 3.22 3nnqA1 HIS 58 HB3 -0.20 0.09 0.14 -0.04 3.20 3.19 3nnqA1 HIS 58 HD2 -0.15 -0.01 -0.14 -0.04 6.97 6.63 3nnqA1 HIS 58 HE1 0.04 0.10 -0.21 -0.04 7.75 7.63 3nnqA1 GLN 59 H -0.23 0.62 -0.11 -0.55 8.47 8.20 3nnqA1 GLN 59 HA -0.60 -0.03 0.44 -0.75 4.36 3.42 3nnqA1 GLN 59 HB2 -0.26 0.17 0.14 -0.04 2.15 2.15 3nnqA1 GLN 59 HB3 -0.15 -0.06 0.04 -0.04 2.02 1.81 3nnqA1 GLN 59 HG2 -0.11 0.33 0.08 -0.04 2.40 2.66 3nnqA1 GLN 59 HG3 -0.06 -0.07 -0.01 -0.04 2.39 2.21 3nnqA1 GLN 59 HE21 0.09 -0.08 0.01 -0.04 6.97 6.95 3nnqA1 GLN 59 HE22 0.01 0.04 0.01 -0.04 7.69 7.70 3nnqA1 LEU 60 H -0.39 0.32 -0.38 -0.55 8.37 7.38 3nnqA1 LEU 60 HA -0.19 0.09 0.51 -0.75 4.35 4.01 3nnqA1 LEU 60 HB2 -0.33 0.09 0.12 -0.04 1.64 1.47 3nnqA1 LEU 60 HB3 -0.21 -0.06 0.07 -0.04 1.64 1.40 3nnqA1 LEU 60 HG -0.75 0.21 0.07 -0.04 1.64 1.12 3nnqA1 LEU 60 HD13 -0.52 -0.03 -0.01 -0.04 0.93 0.33 3nnqA1 LEU 60 HD23 -0.21 -0.02 -0.05 -0.04 0.89 0.57 3nnqA1 THR 61 H -0.31 0.17 -0.09 -0.55 8.28 7.50 3nnqA1 THR 61 HA -0.08 0.22 0.99 -0.75 4.39 4.77 3nnqA1 THR 61 HB -0.06 -0.05 0.05 -0.04 4.32 4.21 3nnqA1 THR 61 HG23 -0.09 0.01 -0.10 -0.04 1.22 1.00 3nnqA1 HIS 62 H -0.59 0.58 0.22 -0.55 8.41 8.07 3nnqA1 HIS 62 HA -1.24 0.04 0.37 -0.75 4.63 3.05 3nnqA1 HIS 62 HB2 -0.17 0.13 -0.19 -0.04 3.26 2.99 3nnqA1 HIS 62 HB3 -0.18 -0.11 0.17 -0.04 3.20 3.04 3nnqA1 HIS 62 HD2 -0.15 0.05 -0.22 -0.04 6.97 6.60 3nnqA1 HIS 62 HE1 -0.02 -0.15 0.02 -0.04 7.75 7.56 3nnqA1 LEU 63 H -0.11 -0.03 -0.40 -0.55 8.37 7.28 3nnqA1 LEU 63 HA 0.04 0.06 0.50 -0.75 4.35 4.19 3nnqA1 LEU 63 HB2 0.04 -0.00 -0.00 -0.04 1.64 1.63 3nnqA1 LEU 63 HB3 0.05 -0.07 0.02 -0.04 1.64 1.60 3nnqA1 LEU 63 HG -0.03 0.03 -0.08 -0.04 1.64 1.52 3nnqA1 LEU 63 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 3nnqA1 LEU 63 HD23 0.01 0.00 0.02 -0.04 0.89 0.87 3nnqA1 SER 64 H 0.08 0.05 0.14 -0.55 8.46 8.17 3nnqA1 SER 64 HA 0.15 0.18 0.38 -0.75 4.49 4.45 3nnqA1 SER 64 HB2 0.10 -0.07 0.16 -0.04 3.95 4.09 3nnqA1 SER 64 HB3 0.08 0.13 0.13 -0.04 3.93 4.23 3nnqA1 PHE 65 H 0.21 0.14 0.14 -0.55 8.34 8.27 3nnqA1 PHE 65 HA -0.00 0.17 0.40 -0.75 4.62 4.43 3nnqA1 PHE 65 HB2 -0.01 0.05 0.13 -0.04 3.15 3.28 3nnqA1 PHE 65 HB3 0.00 -0.10 0.15 -0.04 3.06 3.07 3nnqA1 PHE 65 HD2 -0.00 0.05 0.01 -0.04 7.28 7.30 3nnqA1 PHE 65 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.31 3nnqA1 PHE 65 HZ -0.00 -0.09 0.02 -0.04 7.32 7.21 3nnqA1 SER 66 H 0.08 0.07 -0.02 -0.55 8.46 8.04 3nnqA1 SER 66 HA -0.14 0.05 0.28 -0.75 4.49 3.93 3nnqA1 SER 66 HB2 -0.00 -0.01 -0.02 -0.04 3.95 3.87 3nnqA1 SER 66 HB3 -0.05 0.04 0.01 -0.04 3.93 3.89 3nnqA1 LYS 67 H 0.08 0.00 -0.80 -0.55 8.42 7.14 3nnqA1 LYS 67 HA 0.02 0.09 0.31 -0.75 4.32 3.99 3nnqA1 LYS 67 HB2 0.06 0.05 0.03 -0.04 1.87 1.97 3nnqA1 LYS 67 HB3 0.03 0.03 0.07 -0.04 1.79 1.88 3nnqA1 LYS 67 HG2 0.02 0.04 -0.07 -0.04 1.46 1.41 3nnqA1 LYS 67 HG3 0.04 -0.10 -0.07 -0.04 1.46 1.28 3nnqA1 LYS 67 HD2 0.04 -0.13 0.07 -0.04 1.69 1.63 3nnqA1 LYS 67 HD3 0.02 0.06 0.02 -0.04 1.68 1.74 3nnqA1 LYS 67 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3nnqA1 LYS 67 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 3nnqA1 LYS 69 HA 0.10 -0.10 0.32 -0.75 4.32 3.89 3nnqA1 LYS 69 HB2 0.26 -0.02 0.03 -0.04 1.87 2.10 3nnqA1 LYS 69 HB3 0.02 0.07 -0.03 -0.04 1.79 1.81 3nnqA1 LYS 69 HG2 -0.00 0.03 -0.25 -0.04 1.46 1.20 3nnqA1 LYS 69 HG3 0.06 -0.08 -0.03 -0.04 1.46 1.37 3nnqA1 LYS 69 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.57 3nnqA1 LYS 69 HD3 -0.23 0.01 -0.07 -0.04 1.68 1.35 3nnqA1 LYS 69 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 3nnqA1 LYS 69 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.84 3nnqA1 ALA 70 H 0.02 0.50 -0.58 -0.55 8.40 7.80 3nnqA1 ALA 70 HA -0.00 -0.02 0.42 -0.75 4.34 3.98 3nnqA1 ALA 70 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 3nnqA1 LEU 71 H 0.02 0.61 0.26 -0.55 8.37 8.71 3nnqA1 LEU 71 HA -0.01 0.05 0.42 -0.75 4.35 4.06 3nnqA1 LEU 71 HB2 0.02 0.26 0.09 -0.04 1.64 1.96 3nnqA1 LEU 71 HB3 0.01 -0.02 -0.14 -0.04 1.64 1.45 3nnqA1 LEU 71 HG -0.00 -0.01 -0.01 -0.04 1.64 1.58 3nnqA1 LEU 71 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 3nnqA1 LEU 71 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3nnqA1 LEU 72 H 0.02 0.18 -0.34 -0.55 8.37 7.69 3nnqA1 LEU 72 HA 0.01 0.07 0.41 -0.75 4.35 4.09 3nnqA1 LEU 72 HB2 0.03 0.17 0.17 -0.04 1.64 1.97 3nnqA1 LEU 72 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.57 3nnqA1 LEU 72 HG 0.03 -0.00 -0.06 -0.04 1.64 1.57 3nnqA1 LEU 72 HD13 0.04 0.00 -0.01 -0.04 0.93 0.92 3nnqA1 LEU 72 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 3nnqA1 GLU 73 H 0.01 0.63 0.05 -0.55 8.60 8.75 3nnqA1 GLU 73 HA 0.01 -0.00 0.42 -0.75 4.29 3.97 3nnqA1 GLU 73 HB2 -0.01 0.10 0.12 -0.04 2.09 2.27 3nnqA1 GLU 73 HB3 0.01 -0.03 0.04 -0.04 1.99 1.98 3nnqA1 GLU 73 HG2 0.03 -0.05 0.06 -0.04 2.34 2.34 3nnqA1 GLU 73 HG3 0.02 0.12 0.09 -0.04 2.34 2.53 3nnqA1 ARG 74 H -0.06 0.34 -0.56 -0.55 8.46 7.63 3nnqA1 ARG 74 HA -0.30 0.04 0.57 -0.75 4.34 3.89 3nnqA1 ARG 74 HB2 -0.06 0.30 0.19 -0.04 1.90 2.28 3nnqA1 ARG 74 HB3 -0.09 -0.00 -0.02 -0.04 1.80 1.65 3nnqA1 ARG 74 HG2 -0.10 -0.03 0.08 -0.04 1.67 1.58 3nnqA1 ARG 74 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.54 3nnqA1 ARG 74 HD2 -0.02 -0.06 -0.00 -0.04 3.22 3.10 3nnqA1 ARG 74 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 3nnqA1 SER 75 H -0.08 0.37 -0.36 -0.55 8.46 7.84 3nnqA1 SER 75 HA -0.05 0.03 0.42 -0.75 4.49 4.14 3nnqA1 SER 75 HB2 0.01 -0.09 0.09 -0.04 3.95 3.92 3nnqA1 SER 75 HB3 -0.00 0.08 0.23 -0.04 3.93 4.20 3nnqA1 HIS 76 H -0.17 0.19 -0.57 -0.55 8.41 7.32 3nnqA1 HIS 76 HA 0.02 0.01 0.28 -0.75 4.63 4.19 3nnqA1 HIS 76 HB2 0.02 0.09 -0.11 -0.04 3.26 3.23 3nnqA1 HIS 76 HB3 0.01 -0.05 0.11 -0.04 3.20 3.23 3nnqA1 HIS 76 HD2 0.02 0.01 0.06 -0.04 6.97 7.02 3nnqA1 HIS 76 HE1 0.01 -0.08 0.01 -0.04 7.75 7.65 3nnqA1 SER 77 H 0.09 0.04 -0.07 -0.55 8.46 7.98 3nnqA1 SER 77 HA 0.09 0.14 0.41 -0.75 4.49 4.37 3nnqA1 SER 77 HB2 0.10 -0.02 0.05 -0.04 3.95 4.04 3nnqA1 SER 77 HB3 0.09 0.03 0.10 -0.04 3.93 4.11 3nnqA1 PRO 78 HA -0.12 0.12 0.55 -0.51 4.44 4.48 3nnqA1 PRO 78 HB2 -0.87 -0.02 -0.01 -0.04 2.28 1.34 3nnqA1 PRO 78 HB3 -0.28 0.01 0.14 -0.04 2.02 1.85 3nnqA1 PRO 78 HG2 -0.06 -0.01 0.09 -0.04 2.03 2.01 3nnqA1 PRO 78 HG3 -0.05 0.08 0.11 -0.04 2.03 2.13 3nnqA1 PRO 78 HD2 0.12 0.01 0.22 -0.04 3.68 4.00 3nnqA1 PRO 78 HD3 0.06 0.26 0.26 -0.04 3.65 4.18 3nnqA1 TYR 79 H 0.10 0.04 -0.25 -0.55 8.29 7.63 3nnqA1 TYR 79 HA 0.01 0.34 0.88 -0.75 4.56 5.04 3nnqA1 TYR 79 HB2 0.05 -0.07 -0.01 -0.04 3.06 2.99 3nnqA1 TYR 79 HB3 0.03 0.03 -0.03 -0.04 2.98 2.96 3nnqA1 TYR 79 HD2 -0.09 0.02 -0.07 -0.04 7.15 6.97 3nnqA1 TYR 79 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.70 3nnqA1 TYR 80 H 0.27 0.58 0.09 -0.55 8.29 8.68 3nnqA1 TYR 80 HA 0.11 0.19 0.62 -0.75 4.56 4.74 3nnqA1 TYR 80 HB2 0.13 0.16 -0.03 -0.04 3.06 3.29 3nnqA1 TYR 80 HB3 0.15 -0.07 -0.03 -0.04 2.98 2.99 3nnqA1 TYR 80 HD2 0.11 0.03 -0.16 -0.04 7.15 7.09 3nnqA1 TYR 80 HE2 0.09 -0.05 -0.08 -0.04 6.85 6.76 3nnqA1 LEU 82 HA 0.05 -0.08 0.07 -0.75 4.35 3.64 3nnqA1 LEU 82 HB2 -0.02 0.07 0.09 -0.04 1.64 1.75 3nnqA1 LEU 82 HB3 -0.04 -0.08 -0.17 -0.04 1.64 1.31 3nnqA1 LEU 82 HG -0.06 -0.02 -0.21 -0.04 1.64 1.31 3nnqA1 LEU 82 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 3nnqA1 LEU 82 HD23 -0.21 -0.04 -0.03 -0.04 0.89 0.58 3nnqA1 ASN 83 H 0.01 0.15 0.06 -0.55 8.53 8.20 3nnqA1 ASN 83 HA -0.00 -0.00 0.31 -0.75 4.76 4.31 3nnqA1 ASN 83 HB2 -0.02 0.21 -0.17 -0.04 2.88 2.86 3nnqA1 ASN 83 HB3 -0.02 -0.07 0.18 -0.04 2.79 2.84 3nnqA1 ASN 83 HD21 -0.07 0.01 -0.08 -0.04 7.03 6.85 3nnqA1 ASN 83 HD22 -0.05 -0.02 -0.15 -0.04 7.74 7.48 3nnqA1 ARG 84 H -0.07 0.10 -0.22 -0.55 8.46 7.72 3nnqA1 ARG 84 HA -0.02 0.19 0.24 -0.75 4.34 4.00 3nnqA1 ARG 84 HB2 -0.11 0.12 0.04 -0.04 1.90 1.92 3nnqA1 ARG 84 HB3 -0.05 -0.12 0.14 -0.04 1.80 1.73 3nnqA1 ARG 84 HG2 0.02 -0.03 -0.24 -0.04 1.67 1.38 3nnqA1 ARG 84 HG3 -0.01 0.05 -0.02 -0.04 1.67 1.65 3nnqA1 ARG 84 HD2 0.01 0.03 -0.03 -0.04 3.22 3.20 3nnqA1 ARG 84 HD3 -0.04 0.05 -0.01 -0.04 3.22 3.17 3nnqA1 ASP 85 H 0.04 0.13 0.01 -0.55 8.40 8.02 3nnqA1 ASP 85 HA 0.15 0.11 0.32 -0.75 4.63 4.46 3nnqA1 ASP 85 HB2 0.11 -0.04 0.06 -0.04 2.71 2.80 3nnqA1 ASP 85 HB3 0.31 0.05 -0.03 -0.04 2.70 2.99 3nnqA1 ARG 86 H 0.03 0.04 -0.35 -0.55 8.46 7.62 3nnqA1 ARG 86 HA 0.02 0.07 0.41 -0.75 4.34 4.09 3nnqA1 ARG 86 HB2 0.02 -0.03 0.05 -0.04 1.90 1.90 3nnqA1 ARG 86 HB3 -0.01 0.06 0.05 -0.04 1.80 1.87 3nnqA1 ARG 86 HG2 -0.02 0.02 -0.16 -0.04 1.67 1.47 3nnqA1 ARG 86 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 3nnqA1 ARG 86 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3nnqA1 ARG 86 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 3nnqA1 THR 87 H -0.02 0.54 -0.10 -0.55 8.28 8.16 3nnqA1 THR 87 HA 0.00 -0.02 0.44 -0.75 4.39 4.06 3nnqA1 THR 87 HB 0.02 0.19 0.19 -0.04 4.32 4.68 3nnqA1 THR 87 HG23 0.23 -0.03 -0.10 -0.04 1.22 1.27 3nnqA1 LEU 88 H -0.12 0.74 -0.02 -0.55 8.37 8.42 3nnqA1 LEU 88 HA -0.22 0.01 0.36 -0.75 4.35 3.75 3nnqA1 LEU 88 HB2 -0.12 0.05 0.03 -0.04 1.64 1.56 3nnqA1 LEU 88 HB3 -0.52 0.02 0.10 -0.04 1.64 1.19 3nnqA1 LEU 88 HG -0.48 -0.05 -0.09 -0.04 1.64 0.98 3nnqA1 LEU 88 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.79 3nnqA1 LEU 88 HD23 0.20 0.02 0.01 -0.04 0.89 1.09 3nnqA1 LYS 89 H -0.53 0.63 -0.14 -0.55 8.42 7.82 3nnqA1 LYS 89 HA -0.69 -0.04 0.48 -0.75 4.32 3.32 3nnqA1 LYS 89 HB2 -0.13 0.03 0.14 -0.04 1.87 1.87 3nnqA1 LYS 89 HB3 -0.10 0.11 0.18 -0.04 1.79 1.93 3nnqA1 LYS 89 HG2 -0.01 0.01 -0.15 -0.04 1.46 1.27 3nnqA1 LYS 89 HG3 0.08 -0.06 0.04 -0.04 1.46 1.48 3nnqA1 LYS 89 HD2 0.29 -0.02 0.00 -0.04 1.69 1.92 3nnqA1 LYS 89 HD3 0.09 0.00 -0.00 -0.04 1.68 1.73 3nnqA1 LYS 89 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.01 3nnqA1 LYS 89 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 3nnqA1 ASN 90 H -0.13 0.51 -0.08 -0.55 8.53 8.29 3nnqA1 ASN 90 HA -0.06 -0.02 0.27 -0.75 4.76 4.20 3nnqA1 ASN 90 HB2 -0.04 -0.02 0.11 -0.04 2.88 2.90 3nnqA1 ASN 90 HB3 -0.01 0.12 0.17 -0.04 2.79 3.02 3nnqA1 ASN 90 HD21 0.03 -0.04 -0.13 -0.04 7.03 6.85 3nnqA1 ASN 90 HD22 0.11 0.05 -0.20 -0.04 7.74 7.66 3nnqA1 ILE 91 H -0.11 0.54 -0.23 -0.55 8.25 7.90 3nnqA1 ILE 91 HA -0.04 -0.01 0.33 -0.75 4.18 3.70 3nnqA1 ILE 91 HB -0.23 0.14 0.13 -0.04 1.89 1.89 3nnqA1 ILE 91 HG12 -0.03 -0.06 0.01 -0.04 1.49 1.36 3nnqA1 ILE 91 HG13 0.06 0.11 0.04 -0.04 1.21 1.38 3nnqA1 ILE 91 HG23 -0.32 -0.01 -0.15 -0.04 0.93 0.42 3nnqA1 ILE 91 HD13 -0.25 -0.01 -0.16 -0.04 0.88 0.42 3nnqA1 THR 92 H -0.30 0.53 -0.02 -0.55 8.28 7.94 3nnqA1 THR 92 HA -0.47 0.02 0.44 -0.75 4.39 3.63 3nnqA1 THR 92 HB -0.06 -0.09 0.04 -0.04 4.32 4.17 3nnqA1 THR 92 HG23 -0.28 0.06 0.00 -0.04 1.22 0.96 3nnqA1 GLU 93 H -0.11 0.76 0.01 -0.55 8.60 8.72 3nnqA1 GLU 93 HA -0.01 0.01 0.36 -0.75 4.29 3.90 3nnqA1 GLU 93 HB2 -0.04 0.09 -0.01 -0.04 2.09 2.09 3nnqA1 GLU 93 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 3nnqA1 GLU 93 HG2 -0.02 0.06 0.06 -0.04 2.34 2.40 3nnqA1 GLU 93 HG3 0.01 -0.07 -0.04 -0.04 2.34 2.21 3nnqA1 THR 94 H -0.05 0.31 -0.59 -0.55 8.28 7.40 3nnqA1 THR 94 HA 0.00 0.17 0.91 -0.75 4.39 4.71 3nnqA1 THR 94 HB 0.01 -0.11 0.13 -0.04 4.32 4.30 3nnqA1 THR 94 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 3nnqA1 CYS 95 H -0.02 0.38 -0.13 -0.55 8.50 8.19 3nnqA1 CYS 95 HA 0.08 0.01 0.70 -0.75 4.58 4.60 3nnqA1 CYS 95 HB2 0.08 0.17 0.17 -0.04 2.97 3.35 3nnqA1 CYS 95 HB3 0.15 0.15 0.28 -0.04 2.97 3.50 3nnqA1 LYS 96 H 0.05 0.21 0.26 -0.55 8.42 8.38 3nnqA1 LYS 96 HA 0.02 0.14 0.43 -0.75 4.32 4.16 3nnqA1 LYS 96 HB2 0.02 -0.02 0.13 -0.04 1.87 1.96 3nnqA1 LYS 96 HB3 0.01 0.00 0.07 -0.04 1.79 1.83 3nnqA1 LYS 96 HG2 0.02 0.03 0.02 -0.04 1.46 1.48 3nnqA1 LYS 96 HG3 0.02 0.14 0.13 -0.04 1.46 1.71 3nnqA1 LYS 96 HD2 0.02 -0.02 0.05 -0.04 1.69 1.69 3nnqA1 LYS 96 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 3nnqA1 LYS 96 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 3nnqA1 LYS 96 HE3 0.01 0.04 0.05 -0.04 2.99 3.06 3nnqA1 ALA 97 H 0.04 0.11 -0.06 -0.55 8.40 7.95 3nnqA1 ALA 97 HA -0.06 0.09 0.49 -0.75 4.34 4.10 3nnqA1 ALA 97 HB3 -0.24 0.03 0.07 -0.04 1.41 1.23 3nnqA1 CYS 98 H 0.09 0.09 -0.24 -0.55 8.50 7.89 3nnqA1 CYS 98 HA 0.02 0.08 0.41 -0.75 4.58 4.34 3nnqA1 CYS 98 HB2 0.16 0.11 0.12 -0.04 2.97 3.32 3nnqA1 CYS 98 HB3 0.10 0.01 -0.04 -0.04 2.97 3.00 3nnqA1 ALA 99 H 0.03 0.25 -0.42 -0.55 8.40 7.72 3nnqA1 ALA 99 HA 0.02 0.04 0.32 -0.75 4.34 3.97 3nnqA1 ALA 99 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 3nnqA1 GLN 100 H -0.01 0.48 -0.17 -0.55 8.47 8.23 3nnqA1 GLN 100 HA -0.01 0.04 0.54 -0.75 4.36 4.18 3nnqA1 GLN 100 HB2 -0.03 0.09 0.21 -0.04 2.15 2.39 3nnqA1 GLN 100 HB3 -0.02 -0.04 0.03 -0.04 2.02 1.94 3nnqA1 GLN 100 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.34 3nnqA1 GLN 100 HG3 -0.01 0.07 0.08 -0.04 2.39 2.49 3nnqA1 GLN 100 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 3nnqA1 GLN 100 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 3nnqA1 VAL 101 H -0.03 0.59 -0.01 -0.55 8.24 8.24 3nnqA1 VAL 101 HA -0.02 0.01 0.33 -0.75 4.13 3.70 3nnqA1 VAL 101 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 3nnqA1 VAL 101 HG13 -0.06 0.01 0.06 -0.04 0.97 0.94 3nnqA1 VAL 101 HG23 -0.01 0.04 0.03 -0.04 0.95 0.96 3nnqA1 ASN 102 H 0.00 0.16 -0.99 -0.55 8.53 7.15 3nnqA1 ASN 102 HA 0.00 0.16 0.92 -0.75 4.76 5.09 3nnqA1 ASN 102 HB2 0.02 0.20 -0.03 -0.04 2.88 3.03 3nnqA1 ASN 102 HB3 0.02 0.01 -0.03 -0.04 2.79 2.74 3nnqA1 ASN 102 HD21 0.02 -0.07 0.01 -0.04 7.03 6.95 3nnqA1 ASN 102 HD22 0.03 0.01 -0.02 -0.04 7.74 7.72 3nnqA1 ALA 103 H -0.00 0.37 -0.03 -0.55 8.40 8.19 3nnqA1 ALA 103 HA 0.00 0.06 0.64 -0.75 4.34 4.30 3nnqA1 ALA 103 HB3 0.00 0.03 0.21 -0.04 1.41 1.61 3nnqA1 SER 104 H -0.00 0.11 -0.81 -0.55 8.46 7.21 3nnqA1 SER 104 HA -0.00 0.10 0.52 -0.75 4.49 4.36 3nnqA1 SER 104 HB2 -0.00 -0.06 0.11 -0.04 3.95 3.96 3nnqA1 SER 104 HB3 -0.01 0.03 -0.00 -0.04 3.93 3.91 3nnqA1 LYS 105 H 0.00 0.43 -0.23 -0.55 8.42 8.07 3nnqA1 LYS 105 HA 0.00 0.15 1.03 -0.75 4.32 4.74 3nnqA1 LYS 105 HB2 0.00 -0.05 -0.05 -0.04 1.87 1.74 3nnqA1 LYS 105 HB3 0.00 0.05 -0.08 -0.04 1.79 1.73 3nnqA1 LYS 105 HG2 0.00 0.02 -0.13 -0.04 1.46 1.32 3nnqA1 LYS 105 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 3nnqA1 LYS 105 HD2 0.01 0.10 0.00 -0.04 1.69 1.75 3nnqA1 LYS 105 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 3nnqA1 LYS 105 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 3nnqA1 LYS 105 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 3nnqA1 SER 106 H 0.00 0.11 0.05 -0.55 8.46 8.08 3nnqA1 SER 106 HA 0.00 0.23 0.64 -0.75 4.49 4.61 3nnqA1 SER 106 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.94 3nnqA1 SER 106 HB3 -0.00 0.07 -0.18 -0.04 3.93 3.78