============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 5 1.000 24.425 11.415 22.969 -99.200 -91.000 TYR 11 0.840 35.576 8.027 32.768 -99.200 -91.000 TYR 15 0.840 36.291 8.027 37.092 -99.200 -91.000 HIS 16 0.900 35.834 16.749 37.829 -99.200 -91.000 TYR 22 0.840 35.488 9.208 23.846 -99.200 -91.000 TRP 33 1.040 40.211 8.861 10.907 -99.200 -91.000 TRP6 33 1.020 39.777 11.116 11.509 -99.200 -91.000 PHE 54 1.000 31.187 23.262 18.754 -99.200 -91.000 TRP 69 1.040 30.956 25.684 25.514 -99.200 -91.000 TRP6 69 1.020 29.400 24.261 26.561 -99.200 -91.000 PHE 76 1.000 33.831 5.323 14.973 -99.200 -91.000 PHE 80 1.000 33.251 6.952 5.349 -99.200 -91.000 TYR 88 0.840 34.238 17.360 27.361 -99.200 -91.000 TRP 92 1.040 33.806 19.746 35.048 -99.200 -91.000 TRP6 92 1.020 34.849 18.487 33.366 -99.200 -91.000 TYR 95 0.840 24.033 22.560 26.811 -99.200 -91.000 HIS 100 0.900 27.769 15.509 11.450 -99.200 -91.000 TYR 101 0.840 29.759 19.255 15.862 -99.200 -91.000 PHE 104 1.000 25.188 22.287 19.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1baoA1 ILE 4 H -0.11 0.12 0.04 -0.55 8.25 7.75 1baoA1 ILE 4 HA -0.04 0.06 0.74 -0.75 4.18 4.19 1baoA1 ILE 4 HB -0.17 0.00 0.17 -0.04 1.89 1.85 1baoA1 ILE 4 HG12 -0.02 0.01 -0.02 -0.04 1.49 1.41 1baoA1 ILE 4 HG13 -0.07 -0.02 -0.09 -0.04 1.21 1.00 1baoA1 ILE 4 HG23 -0.03 -0.01 -0.21 -0.04 0.93 0.64 1baoA1 ILE 4 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 1baoA1 ASN 5 H -0.04 0.15 0.06 -0.55 8.53 8.16 1baoA1 ASN 5 HA 0.05 0.18 0.58 -0.75 4.76 4.82 1baoA1 ASN 5 HB2 -0.06 -0.04 0.13 -0.04 2.88 2.87 1baoA1 ASN 5 HB3 -0.12 0.18 -0.39 -0.04 2.79 2.41 1baoA1 ASN 5 HD21 -0.06 -0.02 -0.23 -0.04 7.03 6.68 1baoA1 ASN 5 HD22 -0.04 0.13 -0.03 -0.04 7.74 7.76 1baoA1 THR 6 H -0.02 0.07 0.10 -0.55 8.28 7.89 1baoA1 THR 6 HA -0.11 0.22 0.88 -0.75 4.39 4.62 1baoA1 THR 6 HB 0.04 0.00 0.11 -0.04 4.32 4.43 1baoA1 THR 6 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.21 1baoA1 PHE 7 H 0.06 0.20 0.12 -0.55 8.34 8.17 1baoA1 PHE 7 HA 0.04 0.12 0.31 -0.75 4.62 4.34 1baoA1 PHE 7 HB2 0.02 -0.03 0.16 -0.04 3.15 3.26 1baoA1 PHE 7 HB3 0.03 0.09 -0.02 -0.04 3.06 3.12 1baoA1 PHE 7 HD2 0.03 0.01 0.00 -0.04 7.28 7.28 1baoA1 PHE 7 HE2 0.02 0.17 -0.05 -0.04 7.38 7.48 1baoA1 PHE 7 HZ -0.02 0.07 0.06 -0.04 7.32 7.39 1baoA1 ASP 8 H 0.16 0.09 -0.05 -0.55 8.40 8.06 1baoA1 ASP 8 HA 0.09 0.13 0.45 -0.75 4.63 4.55 1baoA1 ASP 8 HB2 0.08 -0.07 0.11 -0.04 2.71 2.78 1baoA1 ASP 8 HB3 0.06 0.08 -0.03 -0.04 2.70 2.77 1baoA1 GLY 9 H 0.06 0.01 -0.19 -0.55 8.43 7.75 1baoA1 GLY 9 HA2 0.06 0.11 0.40 -0.51 4.01 4.07 1baoA1 GLY 9 HA3 0.04 0.00 0.27 -0.51 4.01 3.82 1baoA1 VAL 10 H 0.04 0.56 -0.22 -0.55 8.24 8.07 1baoA1 VAL 10 HA 0.02 0.09 0.47 -0.75 4.13 3.95 1baoA1 VAL 10 HB -0.00 0.04 -0.06 -0.04 2.12 2.06 1baoA1 VAL 10 HG13 -0.16 0.00 -0.13 -0.04 0.97 0.64 1baoA1 VAL 10 HG23 0.05 0.00 -0.15 -0.04 0.95 0.81 1baoA1 ALA 11 H 0.09 0.50 -0.15 -0.55 8.40 8.30 1baoA1 ALA 11 HA 0.08 0.02 0.34 -0.75 4.34 4.03 1baoA1 ALA 11 HB3 0.11 -0.00 0.07 -0.04 1.41 1.54 1baoA1 ASP 12 H 0.06 0.56 -0.14 -0.55 8.40 8.34 1baoA1 ASP 12 HA -0.01 0.02 0.46 -0.75 4.63 4.35 1baoA1 ASP 12 HB2 0.05 0.15 0.14 -0.04 2.71 3.01 1baoA1 ASP 12 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 1baoA1 TYR 13 H 0.17 0.51 -0.18 -0.55 8.29 8.25 1baoA1 TYR 13 HA 0.13 -0.03 0.51 -0.75 4.56 4.41 1baoA1 TYR 13 HB2 0.01 0.07 0.18 -0.04 3.06 3.28 1baoA1 TYR 13 HB3 -0.03 0.08 0.21 -0.04 2.98 3.20 1baoA1 TYR 13 HD2 -0.06 0.13 -0.10 -0.04 7.15 7.07 1baoA1 TYR 13 HE2 -0.29 0.07 -0.28 -0.04 6.85 6.31 1baoA1 LEU 14 H 0.06 0.54 -0.16 -0.55 8.37 8.27 1baoA1 LEU 14 HA -0.13 0.02 0.42 -0.75 4.35 3.91 1baoA1 LEU 14 HB2 0.00 0.14 0.07 -0.04 1.64 1.81 1baoA1 LEU 14 HB3 0.12 -0.03 -0.16 -0.04 1.64 1.53 1baoA1 LEU 14 HG -0.13 0.02 -0.12 -0.04 1.64 1.37 1baoA1 LEU 14 HD13 -0.32 -0.01 -0.22 -0.04 0.93 0.34 1baoA1 LEU 14 HD23 -0.33 -0.03 -0.26 -0.04 0.89 0.24 1baoA1 GLN 15 H -0.14 0.37 -0.23 -0.55 8.47 7.92 1baoA1 GLN 15 HA -0.44 0.07 0.53 -0.75 4.36 3.77 1baoA1 GLN 15 HB2 -0.08 0.07 0.13 -0.04 2.15 2.23 1baoA1 GLN 15 HB3 -0.11 -0.04 -0.00 -0.04 2.02 1.82 1baoA1 GLN 15 HG2 0.10 0.03 0.07 -0.04 2.40 2.56 1baoA1 GLN 15 HG3 0.10 0.00 -0.01 -0.04 2.39 2.45 1baoA1 GLN 15 HE21 0.09 -0.20 0.08 -0.04 6.97 6.91 1baoA1 GLN 15 HE22 0.20 0.39 0.15 -0.04 7.69 8.39 1baoA1 THR 16 H -0.36 0.27 -0.23 -0.55 8.28 7.41 1baoA1 THR 16 HA -0.50 0.11 0.76 -0.75 4.39 4.01 1baoA1 THR 16 HB -0.43 -0.01 0.19 -0.04 4.32 4.04 1baoA1 THR 16 HG23 -0.66 -0.02 -0.08 -0.04 1.22 0.42 1baoA1 TYR 17 H -0.42 0.59 0.23 -0.55 8.29 8.14 1baoA1 TYR 17 HA -0.35 0.09 0.50 -0.75 4.56 4.04 1baoA1 TYR 17 HB2 -0.73 0.15 0.06 -0.04 3.06 2.50 1baoA1 TYR 17 HB3 -0.30 -0.03 0.04 -0.04 2.98 2.65 1baoA1 TYR 17 HD2 -0.69 0.07 0.09 -0.04 7.15 6.58 1baoA1 TYR 17 HE2 -0.24 -0.02 -0.00 -0.04 6.85 6.54 1baoA1 HIS 18 H -0.79 0.21 -0.36 -0.55 8.41 6.93 1baoA1 HIS 18 HA -1.07 0.39 0.31 -0.75 4.63 3.51 1baoA1 HIS 18 HB2 -0.10 0.03 0.05 -0.04 3.26 3.20 1baoA1 HIS 18 HB3 -0.06 -0.07 0.16 -0.04 3.20 3.19 1baoA1 HIS 18 HD2 -0.18 -0.03 -0.19 -0.04 6.97 6.52 1baoA1 HIS 18 HE1 -0.42 -0.01 0.03 -0.04 7.75 7.30 1baoA1 LYS 19 H -0.02 0.22 -0.23 -0.55 8.42 7.84 1baoA1 LYS 19 HA 0.22 0.03 0.46 -0.75 4.32 4.28 1baoA1 LYS 19 HB2 0.14 -0.08 0.07 -0.04 1.87 1.95 1baoA1 LYS 19 HB3 0.16 0.13 -0.13 -0.04 1.79 1.91 1baoA1 LYS 19 HG2 0.11 0.08 -0.35 -0.04 1.46 1.26 1baoA1 LYS 19 HG3 0.21 0.06 -0.36 -0.04 1.46 1.33 1baoA1 LYS 19 HD2 0.10 -0.03 -0.07 -0.04 1.69 1.64 1baoA1 LYS 19 HD3 0.10 0.02 -0.08 -0.04 1.68 1.68 1baoA1 LYS 19 HE2 0.10 0.06 -0.04 -0.04 2.99 3.07 1baoA1 LYS 19 HE3 0.10 -0.05 -0.13 -0.04 2.99 2.87 1baoA1 LEU 20 H 0.09 0.10 0.07 -0.55 8.37 8.08 1baoA1 LEU 20 HA -0.12 0.07 0.49 -0.75 4.35 4.04 1baoA1 LEU 20 HB2 -0.00 -0.03 0.07 -0.04 1.64 1.64 1baoA1 LEU 20 HB3 -0.18 0.12 -0.03 -0.04 1.64 1.51 1baoA1 LEU 20 HG -0.12 -0.01 -0.11 -0.04 1.64 1.36 1baoA1 LEU 20 HD13 -0.21 -0.01 -0.16 -0.04 0.93 0.51 1baoA1 LEU 20 HD23 -0.60 0.01 -0.09 -0.04 0.89 0.18 1baoA1 PRO 21 HA -0.68 0.09 0.45 -0.51 4.44 3.78 1baoA1 PRO 21 HB2 -0.16 -0.01 0.03 -0.04 2.28 2.10 1baoA1 PRO 21 HB3 -0.65 0.00 0.14 -0.04 2.02 1.47 1baoA1 PRO 21 HG2 -0.12 0.17 0.09 -0.04 2.03 2.12 1baoA1 PRO 21 HG3 -0.91 0.03 0.09 -0.04 2.03 1.21 1baoA1 PRO 21 HD2 -0.19 0.10 0.15 -0.04 3.68 3.70 1baoA1 PRO 21 HD3 -0.25 0.17 0.21 -0.04 3.65 3.73 1baoA1 ASP 22 H -0.12 0.11 0.16 -0.55 8.40 8.00 1baoA1 ASP 22 HA 0.00 0.13 0.33 -0.75 4.63 4.33 1baoA1 ASN 23 H -0.08 -0.02 -0.56 -0.55 8.53 7.32 1baoA1 ASN 23 HA -0.11 0.18 0.56 -0.75 4.76 4.63 1baoA1 ASN 23 HB2 -0.22 0.27 0.27 -0.04 2.88 3.16 1baoA1 ASN 23 HB3 -0.14 -0.06 0.07 -0.04 2.79 2.62 1baoA1 ASN 23 HD21 -0.35 0.16 -0.14 -0.04 7.03 6.66 1baoA1 ASN 23 HD22 -0.47 0.03 -0.09 -0.04 7.74 7.16 1baoA1 TYR 24 H 0.08 0.29 -0.35 -0.55 8.29 7.77 1baoA1 TYR 24 HA -0.07 0.31 1.09 -0.75 4.56 5.13 1baoA1 TYR 24 HB2 -0.04 0.06 -0.06 -0.04 3.06 2.98 1baoA1 TYR 24 HB3 -0.03 -0.04 -0.16 -0.04 2.98 2.72 1baoA1 TYR 24 HD2 -0.10 0.04 -0.38 -0.04 7.15 6.67 1baoA1 TYR 24 HE2 -0.10 0.06 0.04 -0.04 6.85 6.81 1baoA1 ILE 25 H 0.03 0.47 0.40 -0.55 8.25 8.59 1baoA1 ILE 25 HA 0.04 0.11 0.78 -0.75 4.18 4.36 1baoA1 ILE 25 HB -0.00 -0.15 0.06 -0.04 1.89 1.75 1baoA1 ILE 25 HG12 -0.11 0.08 -0.15 -0.04 1.49 1.28 1baoA1 ILE 25 HG13 -0.10 -0.07 -0.24 -0.04 1.21 0.76 1baoA1 ILE 25 HG23 -0.01 0.03 -0.26 -0.04 0.93 0.64 1baoA1 ILE 25 HD13 -0.06 0.01 -0.21 -0.04 0.88 0.57 1baoA1 THR 26 H 0.03 0.07 0.18 -0.55 8.28 8.01 1baoA1 THR 26 HA 0.04 0.19 0.69 -0.75 4.39 4.56 1baoA1 THR 26 HB 0.06 -0.08 0.09 -0.04 4.32 4.35 1baoA1 THR 26 HG23 0.06 0.05 -0.01 -0.04 1.22 1.29 1baoA1 LYS 27 H 0.07 0.17 0.14 -0.55 8.42 8.25 1baoA1 LYS 27 HA 0.06 0.12 0.30 -0.75 4.32 4.05 1baoA1 LYS 27 HB2 0.15 -0.00 0.15 -0.04 1.87 2.12 1baoA1 LYS 27 HB3 0.28 0.06 -0.02 -0.04 1.79 2.07 1baoA1 LYS 27 HG2 0.51 0.02 0.03 -0.04 1.46 1.97 1baoA1 LYS 27 HG3 0.12 -0.02 0.03 -0.04 1.46 1.55 1baoA1 LYS 27 HD2 0.23 0.03 -0.01 -0.04 1.69 1.89 1baoA1 LYS 27 HD3 0.16 -0.00 0.02 -0.04 1.68 1.81 1baoA1 LYS 27 HE2 0.14 0.03 -0.00 -0.04 2.99 3.12 1baoA1 LYS 27 HE3 0.19 -0.00 -0.01 -0.04 2.99 3.13 1baoA1 SER 28 H 0.09 0.08 -0.11 -0.55 8.46 7.98 1baoA1 SER 28 HA 0.11 0.10 0.38 -0.75 4.49 4.33 1baoA1 SER 28 HB2 0.06 -0.04 0.05 -0.04 3.95 3.98 1baoA1 SER 28 HB3 0.06 0.10 -0.07 -0.04 3.93 3.98 1baoA1 GLU 29 H 0.06 0.03 -0.21 -0.55 8.60 7.93 1baoA1 GLU 29 HA 0.05 0.11 0.48 -0.75 4.29 4.18 1baoA1 GLU 29 HB2 0.03 -0.13 0.16 -0.04 2.09 2.11 1baoA1 GLU 29 HB3 0.02 0.14 -0.03 -0.04 1.99 2.07 1baoA1 GLU 29 HG2 0.03 0.10 0.06 -0.04 2.34 2.49 1baoA1 GLU 29 HG3 0.04 -0.04 0.06 -0.04 2.34 2.36 1baoA1 ALA 30 H 0.06 0.42 -0.29 -0.55 8.40 8.04 1baoA1 ALA 30 HA 0.06 0.11 0.34 -0.75 4.34 4.10 1baoA1 ALA 30 HB3 -0.08 0.02 -0.03 -0.04 1.41 1.27 1baoA1 GLN 31 H 0.26 0.43 -0.10 -0.55 8.47 8.51 1baoA1 GLN 31 HA 0.19 0.16 0.56 -0.75 4.36 4.51 1baoA1 GLN 31 HB2 0.15 0.04 0.21 -0.04 2.15 2.50 1baoA1 GLN 31 HB3 0.08 0.01 0.01 -0.04 2.02 2.07 1baoA1 GLN 31 HG2 -0.01 0.07 0.08 -0.04 2.40 2.51 1baoA1 GLN 31 HG3 0.34 -0.02 0.04 -0.04 2.39 2.71 1baoA1 GLN 31 HE21 0.11 -0.05 -0.10 -0.04 6.97 6.88 1baoA1 GLN 31 HE22 0.20 0.08 -0.43 -0.04 7.69 7.50 1baoA1 ALA 32 H 0.09 0.52 -0.08 -0.55 8.40 8.39 1baoA1 ALA 32 HA 0.05 0.00 0.36 -0.75 4.34 4.00 1baoA1 ALA 32 HB3 0.05 0.02 0.12 -0.04 1.41 1.55 1baoA1 LEU 33 H 0.08 0.29 -0.40 -0.55 8.37 7.80 1baoA1 LEU 33 HA 0.05 0.04 0.46 -0.75 4.35 4.14 1baoA1 LEU 33 HB2 0.08 0.05 0.05 -0.04 1.64 1.78 1baoA1 LEU 33 HB3 0.05 0.09 0.04 -0.04 1.64 1.79 1baoA1 LEU 33 HG 0.04 0.05 0.04 -0.04 1.64 1.73 1baoA1 LEU 33 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 1baoA1 LEU 33 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1baoA1 GLY 34 H 0.10 0.46 -0.51 -0.55 8.43 7.93 1baoA1 GLY 34 HA2 0.05 -0.01 0.20 -0.51 4.01 3.73 1baoA1 GLY 34 HA3 0.06 0.19 0.89 -0.51 4.01 4.65 1baoA1 TRP 35 H 0.27 0.61 0.13 -0.55 7.97 8.44 1baoA1 TRP 35 HA -0.01 0.02 0.26 -0.75 4.62 4.13 1baoA1 TRP 35 HB2 -0.01 0.07 -0.11 -0.04 3.23 3.13 1baoA1 TRP 35 HB3 -0.01 0.03 -0.34 -0.04 3.23 2.87 1baoA1 TRP 35 HD1 -0.03 -0.08 -0.23 -0.04 7.22 6.84 1baoA1 TRP 35 HE1 -0.04 0.01 -0.10 -0.04 10.20 10.03 1baoA1 TRP 35 HE3 -0.00 0.05 -0.16 -0.04 7.59 7.44 1baoA1 TRP 35 HZ2 0.01 0.02 0.00 -0.04 7.44 7.44 1baoA1 TRP 35 HZ3 0.02 -0.03 0.00 -0.04 7.13 7.07 1baoA1 TRP 35 HH2 0.03 0.01 -0.02 -0.04 7.19 7.16 1baoA1 VAL 36 H -0.14 0.18 0.06 -0.55 8.24 7.79 1baoA1 VAL 36 HA -0.46 0.13 0.69 -0.75 4.13 3.73 1baoA1 VAL 36 HB -0.12 -0.03 0.16 -0.04 2.12 2.08 1baoA1 VAL 36 HG13 -0.14 -0.04 -0.05 -0.04 0.97 0.71 1baoA1 VAL 36 HG23 -0.08 0.11 -0.13 -0.04 0.95 0.80 1baoA1 ALA 37 H -1.03 0.28 0.03 -0.55 8.40 7.13 1baoA1 ALA 37 HA -0.35 0.05 0.42 -0.75 4.34 3.71 1baoA1 ALA 37 HB3 -0.44 0.04 0.08 -0.04 1.41 1.05 1baoA1 SER 38 H -0.13 0.11 -0.18 -0.55 8.46 7.71 1baoA1 SER 38 HA 0.20 0.10 0.37 -0.75 4.49 4.40 1baoA1 SER 38 HB2 -0.04 -0.03 -0.02 -0.04 3.95 3.82 1baoA1 SER 38 HB3 0.04 0.07 -0.02 -0.04 3.93 3.97 1baoA1 LYS 39 H -0.08 0.34 -0.43 -0.55 8.42 7.69 1baoA1 LYS 39 HA 0.01 0.18 0.69 -0.75 4.32 4.45 1baoA1 LYS 39 HB2 -0.06 0.03 0.05 -0.04 1.87 1.85 1baoA1 LYS 39 HB3 -0.03 0.03 0.06 -0.04 1.79 1.80 1baoA1 LYS 39 HG2 0.00 0.07 -0.07 -0.04 1.46 1.42 1baoA1 LYS 39 HG3 -0.03 -0.14 -0.21 -0.04 1.46 1.04 1baoA1 GLY 40 H -0.22 0.31 -0.09 -0.55 8.43 7.88 1baoA1 GLY 40 HA2 -0.18 0.01 0.29 -0.51 4.01 3.62 1baoA1 GLY 40 HA3 -1.14 -0.02 0.12 -0.51 4.01 2.46 1baoA1 ASN 41 H 0.09 0.11 -0.22 -0.55 8.53 7.97 1baoA1 ASN 41 HA 0.03 0.15 0.69 -0.75 4.76 4.88 1baoA1 ASN 41 HB2 0.05 0.03 0.11 -0.04 2.88 3.02 1baoA1 ASN 41 HB3 0.01 0.11 -0.08 -0.04 2.79 2.79 1baoA1 ASN 41 HD21 0.05 0.28 0.06 -0.04 7.03 7.37 1baoA1 ASN 41 HD22 0.04 0.03 -0.01 -0.04 7.74 7.76 1baoA1 LEU 42 H 0.23 0.20 -0.23 -0.55 8.37 8.03 1baoA1 LEU 42 HA 0.03 0.06 0.29 -0.75 4.35 3.98 1baoA1 LEU 42 HB2 -0.45 -0.07 -0.01 -0.04 1.64 1.07 1baoA1 LEU 42 HB3 0.09 0.07 -0.03 -0.04 1.64 1.73 1baoA1 LEU 42 HG -0.16 0.19 -0.28 -0.04 1.64 1.35 1baoA1 LEU 42 HD13 -0.65 -0.02 -0.14 -0.04 0.93 0.08 1baoA1 LEU 42 HD23 -0.86 -0.02 -0.16 -0.04 0.89 -0.18 1baoA1 ALA 43 H 0.12 0.07 -0.20 -0.55 8.40 7.85 1baoA1 ALA 43 HA 0.04 0.15 0.26 -0.75 4.34 4.04 1baoA1 ALA 43 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1baoA1 ASP 44 H 0.04 0.15 -0.39 -0.55 8.40 7.65 1baoA1 ASP 44 HA 0.01 0.09 0.55 -0.75 4.63 4.52 1baoA1 ASP 44 HB2 0.04 0.10 0.09 -0.04 2.71 2.90 1baoA1 ASP 44 HB3 0.02 0.01 0.03 -0.04 2.70 2.72 1baoA1 VAL 45 H 0.06 0.30 -0.14 -0.55 8.24 7.90 1baoA1 VAL 45 HA 0.03 0.24 0.86 -0.75 4.13 4.51 1baoA1 VAL 45 HB 0.07 0.20 -0.03 -0.04 2.12 2.31 1baoA1 VAL 45 HG13 0.07 0.03 -0.17 -0.04 0.97 0.86 1baoA1 VAL 45 HG23 0.14 -0.04 -0.33 -0.04 0.95 0.68 1baoA1 ALA 46 H 0.01 0.40 -0.32 -0.55 8.40 7.95 1baoA1 ALA 46 HA -0.01 0.10 0.54 -0.75 4.34 4.22 1baoA1 ALA 46 HB3 -0.03 -0.02 -0.10 -0.04 1.41 1.22 1baoA1 PRO 47 HA -0.01 0.01 0.52 -0.51 4.44 4.45 1baoA1 PRO 47 HB2 -0.02 -0.04 0.03 -0.04 2.28 2.20 1baoA1 PRO 47 HB3 -0.01 0.10 0.16 -0.04 2.02 2.22 1baoA1 PRO 47 HG2 -0.01 -0.03 0.03 -0.04 2.03 1.98 1baoA1 PRO 47 HG3 -0.00 0.08 0.01 -0.04 2.03 2.08 1baoA1 PRO 47 HD2 -0.00 0.10 -0.05 -0.04 3.68 3.68 1baoA1 PRO 47 HD3 0.00 0.14 -0.57 -0.04 3.65 3.19 1baoA1 GLY 48 H -0.03 0.12 0.22 -0.55 8.43 8.20 1baoA1 GLY 48 HA2 -0.06 -0.00 0.36 -0.51 4.01 3.80 1baoA1 GLY 48 HA3 -0.05 0.05 0.46 -0.51 4.01 3.96 1baoA1 LYS 49 H -0.05 0.40 -0.22 -0.55 8.42 8.00 1baoA1 LYS 49 HA -0.17 0.37 0.87 -0.75 4.32 4.63 1baoA1 LYS 49 HB2 -0.11 -0.03 -0.11 -0.04 1.87 1.58 1baoA1 LYS 49 HB3 -0.13 -0.06 -0.09 -0.04 1.79 1.47 1baoA1 LYS 49 HG2 -0.07 0.02 -0.45 -0.04 1.46 0.92 1baoA1 LYS 49 HG3 -0.05 -0.07 -0.23 -0.04 1.46 1.07 1baoA1 LYS 49 HD2 -0.04 -0.08 -0.15 -0.04 1.69 1.38 1baoA1 LYS 49 HD3 -0.07 -0.02 -0.27 -0.04 1.68 1.28 1baoA1 LYS 49 HE2 -0.07 0.00 -0.12 -0.04 2.99 2.76 1baoA1 LYS 49 HE3 -0.05 0.07 -0.18 -0.04 2.99 2.80 1baoA1 SER 50 H -0.32 0.56 0.36 -0.55 8.46 8.51 1baoA1 SER 50 HA -0.31 0.10 0.78 -0.75 4.49 4.30 1baoA1 SER 50 HB2 -0.98 0.03 -0.01 -0.04 3.95 2.95 1baoA1 SER 50 HB3 -0.22 -0.06 0.02 -0.04 3.93 3.63 1baoA1 ILE 51 H -0.39 0.08 0.13 -0.55 8.25 7.52 1baoA1 ILE 51 HA -0.16 0.28 0.56 -0.75 4.18 4.11 1baoA1 ILE 51 HB -0.23 -0.05 0.12 -0.04 1.89 1.69 1baoA1 ILE 51 HG12 -0.77 0.01 -0.01 -0.04 1.49 0.67 1baoA1 ILE 51 HG13 -0.74 -0.03 -0.03 -0.04 1.21 0.36 1baoA1 ILE 51 HG23 -0.07 -0.03 -0.13 -0.04 0.93 0.66 1baoA1 ILE 51 HD13 -0.81 0.00 -0.17 -0.04 0.88 -0.14 1baoA1 GLY 52 H 0.07 0.77 0.36 -0.55 8.43 9.09 1baoA1 GLY 52 HA2 0.09 -0.00 0.54 -0.51 4.01 4.13 1baoA1 GLY 52 HA3 0.11 0.09 0.45 -0.51 4.01 4.15 1baoA1 GLY 53 H 0.12 0.69 0.36 -0.55 8.43 9.05 1baoA1 GLY 53 HA2 0.19 0.06 0.30 -0.51 4.01 4.06 1baoA1 GLY 53 HA3 0.11 0.16 0.65 -0.51 4.01 4.41 1baoA1 ASP 54 H 0.09 0.04 -0.03 -0.55 8.40 7.96 1baoA1 ASP 54 HA 0.06 0.08 0.54 -0.75 4.63 4.56 1baoA1 ASP 54 HB2 0.10 0.01 0.03 -0.04 2.71 2.81 1baoA1 ASP 54 HB3 0.08 0.10 0.12 -0.04 2.70 2.96 1baoA1 ILE 55 H 0.05 0.08 0.22 -0.55 8.25 8.04 1baoA1 ILE 55 HA 0.03 0.30 0.66 -0.75 4.18 4.42 1baoA1 ILE 55 HB 0.02 -0.11 0.09 -0.04 1.89 1.85 1baoA1 ILE 55 HG12 -0.01 0.01 0.02 -0.04 1.49 1.47 1baoA1 ILE 55 HG13 -0.01 0.10 0.01 -0.04 1.21 1.27 1baoA1 ILE 55 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.67 1baoA1 ILE 55 HD13 0.02 -0.04 0.09 -0.04 0.88 0.92 1baoA1 PHE 56 H 0.19 0.75 0.10 -0.55 8.34 8.82 1baoA1 PHE 56 HA -0.03 0.05 0.70 -0.75 4.62 4.58 1baoA1 PHE 56 HB2 0.04 0.01 -0.24 -0.04 3.15 2.92 1baoA1 PHE 56 HB3 0.05 0.05 -0.22 -0.04 3.06 2.89 1baoA1 PHE 56 HD2 -0.20 0.06 -0.15 -0.04 7.28 6.95 1baoA1 PHE 56 HE2 -0.46 0.04 -0.10 -0.04 7.38 6.82 1baoA1 PHE 56 HZ 0.09 0.08 -0.07 -0.04 7.32 7.39 1baoA1 SER 57 H -0.40 0.13 0.05 -0.55 8.46 7.70 1baoA1 SER 57 HA -0.16 0.14 0.38 -0.75 4.49 4.09 1baoA1 SER 57 HB2 -0.17 0.09 0.00 -0.04 3.95 3.83 1baoA1 SER 57 HB3 -0.18 0.04 0.08 -0.04 3.93 3.84 1baoA1 ASN 58 H -1.22 -0.00 -0.05 -0.55 8.53 6.71 1baoA1 ASN 58 HA -0.33 -0.04 0.18 -0.75 4.76 3.82 1baoA1 ASN 58 HB2 -0.19 0.01 -0.21 -0.04 2.88 2.45 1baoA1 ASN 58 HB3 -0.11 0.25 0.40 -0.04 2.79 3.29 1baoA1 ASN 58 HD21 -0.20 0.60 -0.17 -0.04 7.03 7.22 1baoA1 ASN 58 HD22 -0.02 0.02 -0.12 -0.04 7.74 7.59 1baoA1 ARG 59 H -0.39 -0.10 0.03 -0.55 8.46 7.45 1baoA1 ARG 59 HA -0.12 0.17 0.37 -0.75 4.34 4.00 1baoA1 ARG 59 HB2 -0.21 -0.12 0.13 -0.04 1.90 1.65 1baoA1 ARG 59 HB3 -0.10 0.07 -0.01 -0.04 1.80 1.71 1baoA1 ARG 59 HG2 -0.10 0.00 0.01 -0.04 1.67 1.54 1baoA1 ARG 59 HG3 -0.08 0.06 0.00 -0.04 1.67 1.62 1baoA1 ARG 59 HD2 -0.08 0.07 -0.01 -0.04 3.22 3.15 1baoA1 ARG 59 HD3 -0.14 -0.08 -0.05 -0.04 3.22 2.91 1baoA1 GLU 60 H -0.06 0.03 -0.12 -0.55 8.60 7.90 1baoA1 GLU 60 HA -0.02 0.17 0.46 -0.75 4.29 4.15 1baoA1 GLU 60 HB2 0.05 -0.07 0.08 -0.04 2.09 2.10 1baoA1 GLU 60 HB3 0.04 0.03 0.14 -0.04 1.99 2.16 1baoA1 GLU 60 HG2 0.03 0.05 0.07 -0.04 2.34 2.45 1baoA1 GLU 60 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1baoA1 GLY 61 H -0.07 0.37 -0.85 -0.55 8.43 7.33 1baoA1 GLY 61 HA2 -0.07 0.15 0.27 -0.51 4.01 3.85 1baoA1 GLY 61 HA3 -0.04 0.05 0.23 -0.51 4.01 3.75 1baoA1 LYS 62 H -0.02 0.10 -0.60 -0.55 8.42 7.34 1baoA1 LYS 62 HA -0.03 0.06 0.26 -0.75 4.32 3.86 1baoA1 LYS 62 HB2 0.10 -0.11 -0.12 -0.04 1.87 1.69 1baoA1 LYS 62 HB3 0.16 -0.02 -0.04 -0.04 1.79 1.85 1baoA1 LYS 62 HG2 0.06 0.05 0.05 -0.04 1.46 1.58 1baoA1 LYS 62 HG3 0.08 -0.06 -0.11 -0.04 1.46 1.33 1baoA1 LYS 62 HD2 0.36 -0.02 -0.04 -0.04 1.69 1.94 1baoA1 LYS 62 HD3 0.11 0.00 0.08 -0.04 1.68 1.83 1baoA1 LYS 62 HE2 0.08 -0.02 0.06 -0.04 2.99 3.07 1baoA1 LYS 62 HE3 0.17 -0.17 0.02 -0.04 2.99 2.97 1baoA1 LEU 63 H -0.38 -0.00 -0.33 -0.55 8.37 7.12 1baoA1 LEU 63 HA -0.76 0.10 0.58 -0.75 4.35 3.52 1baoA1 LEU 63 HB2 -1.10 -0.05 -0.09 -0.04 1.64 0.36 1baoA1 LEU 63 HB3 -1.98 0.08 -0.09 -0.04 1.64 -0.39 1baoA1 LEU 63 HG -1.47 -0.08 -0.23 -0.04 1.64 -0.18 1baoA1 LEU 63 HD13 -1.31 -0.02 -0.17 -0.04 0.93 -0.61 1baoA1 LEU 63 HD23 -1.61 0.02 -0.15 -0.04 0.89 -0.89 1baoA1 PRO 64 HA 0.03 0.01 0.45 -0.51 4.44 4.42 1baoA1 PRO 64 HB2 0.26 -0.02 -0.02 -0.04 2.28 2.46 1baoA1 PRO 64 HB3 0.11 0.05 0.05 -0.04 2.02 2.19 1baoA1 PRO 64 HG2 0.23 -0.00 0.03 -0.04 2.03 2.24 1baoA1 PRO 64 HG3 0.03 0.08 0.04 -0.04 2.03 2.13 1baoA1 PRO 64 HD2 -0.17 0.04 0.09 -0.04 3.68 3.60 1baoA1 PRO 64 HD3 -0.58 0.14 0.19 -0.04 3.65 3.36 1baoA1 GLY 65 H 0.07 0.14 0.22 -0.55 8.43 8.32 1baoA1 GLY 65 HA2 0.18 0.09 0.62 -0.51 4.01 4.38 1baoA1 GLY 65 HA3 0.07 0.03 0.31 -0.51 4.01 3.91 1baoA1 LYS 66 H 0.04 0.44 0.23 -0.55 8.42 8.58 1baoA1 LYS 66 HA 0.01 0.10 0.47 -0.75 4.32 4.15 1baoA1 LYS 66 HB2 0.01 0.08 -0.07 -0.04 1.87 1.85 1baoA1 LYS 66 HB3 -0.04 -0.06 -0.12 -0.04 1.79 1.52 1baoA1 LYS 66 HG2 -0.02 0.07 0.07 -0.04 1.46 1.53 1baoA1 LYS 66 HG3 -0.00 0.00 0.11 -0.04 1.46 1.53 1baoA1 SER 67 H -0.01 0.16 0.14 -0.55 8.46 8.21 1baoA1 SER 67 HA -0.02 0.07 0.67 -0.75 4.49 4.46 1baoA1 SER 67 HB2 -0.01 0.04 0.11 -0.04 3.95 4.04 1baoA1 SER 67 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.04 1baoA1 GLY 68 H -0.04 0.20 0.18 -0.55 8.43 8.23 1baoA1 GLY 68 HA2 -0.06 0.02 0.30 -0.51 4.01 3.76 1baoA1 GLY 68 HA3 -0.06 0.18 0.66 -0.51 4.01 4.28 1baoA1 ARG 69 H -0.08 0.26 -0.36 -0.55 8.46 7.72 1baoA1 ARG 69 HA -0.24 0.08 0.73 -0.75 4.34 4.15 1baoA1 ARG 69 HB2 -0.21 -0.01 -0.11 -0.04 1.90 1.53 1baoA1 ARG 69 HB3 -0.13 0.12 0.05 -0.04 1.80 1.81 1baoA1 ARG 69 HG2 -0.67 0.04 -0.44 -0.04 1.67 0.55 1baoA1 ARG 69 HG3 -0.66 -0.25 -0.01 -0.04 1.67 0.70 1baoA1 ARG 69 HD2 -0.02 0.02 -0.08 -0.04 3.22 3.10 1baoA1 ARG 69 HD3 -0.53 0.06 -0.10 -0.04 3.22 2.61 1baoA1 THR 70 H -0.32 0.12 0.29 -0.55 8.28 7.82 1baoA1 THR 70 HA -0.09 0.22 1.00 -0.75 4.39 4.77 1baoA1 THR 70 HB -0.07 0.02 0.08 -0.04 4.32 4.31 1baoA1 THR 70 HG23 -0.09 0.03 -0.15 -0.04 1.22 0.97 1baoA1 TRP 71 H 0.15 0.23 0.18 -0.55 7.97 7.99 1baoA1 TRP 71 HA -0.17 0.23 0.92 -0.75 4.62 4.86 1baoA1 TRP 71 HB2 0.02 0.17 0.08 -0.04 3.23 3.46 1baoA1 TRP 71 HB3 0.07 -0.04 -0.06 -0.04 3.23 3.15 1baoA1 TRP 71 HD1 -0.07 0.06 -0.12 -0.04 7.22 7.05 1baoA1 TRP 71 HE1 -0.08 0.40 -0.17 -0.04 10.20 10.31 1baoA1 TRP 71 HE3 -0.07 0.01 -0.36 -0.04 7.59 7.14 1baoA1 TRP 71 HZ2 -0.06 0.15 -0.06 -0.04 7.44 7.43 1baoA1 TRP 71 HZ3 0.19 0.14 -0.40 -0.04 7.13 7.02 1baoA1 TRP 71 HH2 0.28 -0.03 -0.18 -0.04 7.19 7.22 1baoA1 ARG 72 H -0.18 0.61 0.36 -0.55 8.46 8.70 1baoA1 ARG 72 HA -0.04 0.18 0.94 -0.75 4.34 4.66 1baoA1 ARG 72 HB2 -1.29 0.05 0.01 -0.04 1.90 0.63 1baoA1 ARG 72 HB3 -0.36 -0.03 -0.03 -0.04 1.80 1.34 1baoA1 ARG 72 HG2 -0.07 -0.01 -0.29 -0.04 1.67 1.26 1baoA1 ARG 72 HG3 -0.21 -0.06 -0.43 -0.04 1.67 0.93 1baoA1 ARG 72 HD2 -0.01 -0.02 -0.10 -0.04 3.22 3.05 1baoA1 ARG 72 HD3 0.03 0.24 -0.07 -0.04 3.22 3.39 1baoA1 GLU 73 H 0.07 0.56 0.24 -0.55 8.60 8.93 1baoA1 GLU 73 HA 0.17 0.43 0.99 -0.75 4.29 5.12 1baoA1 GLU 73 HB2 0.19 0.01 0.02 -0.04 2.09 2.26 1baoA1 GLU 73 HB3 0.14 -0.04 -0.21 -0.04 1.99 1.84 1baoA1 GLU 73 HG2 0.18 0.09 -0.22 -0.04 2.34 2.35 1baoA1 GLU 73 HG3 0.16 -0.10 -0.26 -0.04 2.34 2.09 1baoA1 ALA 74 H 0.14 0.53 0.37 -0.55 8.40 8.89 1baoA1 ALA 74 HA 0.07 -0.00 0.72 -0.75 4.34 4.37 1baoA1 ALA 74 HB3 -0.21 0.03 0.08 -0.04 1.41 1.27 1baoA1 ASP 75 H 0.17 0.61 0.35 -0.55 8.40 8.99 1baoA1 ASP 75 HA -0.00 0.18 0.87 -0.75 4.63 4.92 1baoA1 ASP 75 HB2 0.01 0.12 0.23 -0.04 2.71 3.03 1baoA1 ASP 75 HB3 -0.04 -0.01 -0.01 -0.04 2.70 2.61 1baoA1 ILE 76 H -0.08 0.61 0.19 -0.55 8.25 8.41 1baoA1 ILE 76 HA -0.11 0.27 0.89 -0.75 4.18 4.48 1baoA1 ILE 76 HB -0.69 -0.06 -0.18 -0.04 1.89 0.91 1baoA1 ILE 76 HG12 -0.21 -0.06 -0.48 -0.04 1.49 0.70 1baoA1 ILE 76 HG13 -0.78 -0.04 -0.32 -0.04 1.21 0.03 1baoA1 ILE 76 HG23 -1.13 0.00 -0.11 -0.04 0.93 -0.34 1baoA1 ILE 76 HD13 -0.08 0.09 -0.40 -0.04 0.88 0.45 1baoA1 ASN 77 H -0.12 0.73 0.30 -0.55 8.53 8.90 1baoA1 ASN 77 HA -0.05 0.06 0.32 -0.75 4.76 4.33 1baoA1 ASN 77 HB2 -0.05 0.17 -0.09 -0.04 2.88 2.87 1baoA1 ASN 77 HB3 -0.02 0.00 0.21 -0.04 2.79 2.94 1baoA1 ASN 77 HD21 0.07 -0.06 0.01 -0.04 7.03 7.01 1baoA1 ASN 77 HD22 0.03 0.03 -0.02 -0.04 7.74 7.74 1baoA1 PHE 78 H 0.09 0.08 -0.35 -0.55 8.34 7.61 1baoA1 PHE 78 HA -0.05 0.12 0.73 -0.75 4.62 4.66 1baoA1 PHE 78 HB2 -0.07 -0.07 -0.08 -0.04 3.15 2.88 1baoA1 PHE 78 HB3 -0.12 0.05 -0.08 -0.04 3.06 2.87 1baoA1 PHE 78 HD2 -0.08 0.06 -0.19 -0.04 7.28 7.02 1baoA1 PHE 78 HE2 -0.06 0.17 -0.51 -0.04 7.38 6.94 1baoA1 PHE 78 HZ -0.07 -0.01 -0.24 -0.04 7.32 6.96 1baoA1 THR 79 H -0.78 0.06 0.18 -0.55 8.28 7.20 1baoA1 THR 79 HA -0.27 0.24 0.80 -0.75 4.39 4.41 1baoA1 THR 79 HB -0.17 0.00 0.03 -0.04 4.32 4.14 1baoA1 THR 79 HG23 -0.12 0.01 -0.28 -0.04 1.22 0.80 1baoA1 SER 80 H -0.70 0.23 0.27 -0.55 8.46 7.72 1baoA1 SER 80 HA -0.45 0.12 0.61 -0.75 4.49 4.01 1baoA1 SER 80 HB2 -0.11 -0.08 0.13 -0.04 3.95 3.84 1baoA1 SER 80 HB3 -0.16 0.11 -0.04 -0.04 3.93 3.80 1baoA1 GLY 81 H -0.04 0.11 0.18 -0.55 8.43 8.13 1baoA1 GLY 81 HA2 -0.02 0.14 0.42 -0.51 4.01 4.03 1baoA1 GLY 81 HA3 0.04 0.09 0.77 -0.51 4.01 4.40 1baoA1 PHE 82 H 0.30 0.11 0.21 -0.55 8.34 8.40 1baoA1 PHE 82 HA 0.25 -0.02 0.63 -0.75 4.62 4.73 1baoA1 PHE 82 HB2 0.12 -0.01 0.15 -0.04 3.15 3.37 1baoA1 PHE 82 HB3 0.15 0.09 0.12 -0.04 3.06 3.38 1baoA1 PHE 82 HD2 0.11 -0.02 0.08 -0.04 7.28 7.41 1baoA1 PHE 82 HE2 0.05 0.01 -0.03 -0.04 7.38 7.37 1baoA1 PHE 82 HZ 0.04 0.13 -0.13 -0.04 7.32 7.32 1baoA1 ARG 83 H 0.37 0.05 0.16 -0.55 8.46 8.49 1baoA1 ARG 83 HA 0.21 0.04 0.51 -0.75 4.34 4.34 1baoA1 ARG 83 HB2 0.21 -0.01 0.09 -0.04 1.90 2.15 1baoA1 ARG 83 HB3 0.04 0.04 0.10 -0.04 1.80 1.94 1baoA1 ARG 83 HG2 -0.41 0.01 0.01 -0.04 1.67 1.24 1baoA1 ARG 83 HG3 0.08 -0.03 0.06 -0.04 1.67 1.73 1baoA1 ARG 83 HD2 -0.06 -0.04 -0.00 -0.04 3.22 3.08 1baoA1 ARG 83 HD3 0.28 0.00 0.02 -0.04 3.22 3.48 1baoA1 ASN 84 H 0.14 0.07 0.13 -0.55 8.53 8.32 1baoA1 ASN 84 HA 0.12 0.14 0.58 -0.75 4.76 4.85 1baoA1 ASN 84 HB2 0.06 -0.05 0.16 -0.04 2.88 3.01 1baoA1 ASN 84 HB3 0.13 0.12 0.02 -0.04 2.79 3.02 1baoA1 ASN 84 HD21 0.05 0.56 0.09 -0.04 7.03 7.69 1baoA1 ASN 84 HD22 0.07 0.05 -0.04 -0.04 7.74 7.77 1baoA1 SER 85 H -0.02 0.18 0.13 -0.55 8.46 8.20 1baoA1 SER 85 HA -0.87 0.14 0.51 -0.75 4.49 3.51 1baoA1 SER 85 HB2 -0.06 -0.16 -0.10 -0.04 3.95 3.59 1baoA1 SER 85 HB3 0.10 0.07 -0.04 -0.04 3.93 4.02 1baoA1 ASP 86 H -0.08 0.12 -0.11 -0.55 8.40 7.78 1baoA1 ASP 86 HA 0.04 0.28 0.94 -0.75 4.63 5.14 1baoA1 ASP 86 HB2 -0.05 0.24 0.19 -0.04 2.71 3.04 1baoA1 ASP 86 HB3 -0.03 -0.03 0.01 -0.04 2.70 2.60 1baoA1 ARG 87 H 0.09 0.60 0.43 -0.55 8.46 9.03 1baoA1 ARG 87 HA -0.01 0.25 1.02 -0.75 4.34 4.84 1baoA1 ARG 87 HB2 -0.18 -0.11 -0.05 -0.04 1.90 1.51 1baoA1 ARG 87 HB3 -0.00 0.08 0.03 -0.04 1.80 1.86 1baoA1 ARG 87 HG2 -0.29 -0.10 -0.86 -0.04 1.67 0.38 1baoA1 ARG 87 HG3 -0.80 -0.07 -0.21 -0.04 1.67 0.55 1baoA1 ARG 87 HD2 0.11 -0.05 -0.17 -0.04 3.22 3.07 1baoA1 ARG 87 HD3 -0.02 0.07 -0.09 -0.04 3.22 3.14 1baoA1 ILE 88 H 0.10 0.64 0.33 -0.55 8.25 8.78 1baoA1 ILE 88 HA 0.33 0.21 0.90 -0.75 4.18 4.87 1baoA1 ILE 88 HB 0.14 -0.07 -0.08 -0.04 1.89 1.84 1baoA1 ILE 88 HG12 0.25 0.04 -0.17 -0.04 1.49 1.57 1baoA1 ILE 88 HG13 0.30 0.11 0.07 -0.04 1.21 1.65 1baoA1 ILE 88 HG23 0.11 -0.00 -0.14 -0.04 0.93 0.86 1baoA1 ILE 88 HD13 0.17 -0.03 -0.11 -0.04 0.88 0.87 1baoA1 LEU 89 H 0.30 0.70 0.29 -0.55 8.37 9.12 1baoA1 LEU 89 HA 0.22 0.34 0.93 -0.75 4.35 5.09 1baoA1 LEU 89 HB2 0.12 -0.03 -0.00 -0.04 1.64 1.68 1baoA1 LEU 89 HB3 0.04 0.01 -0.07 -0.04 1.64 1.58 1baoA1 LEU 89 HG -0.60 -0.03 -0.16 -0.04 1.64 0.81 1baoA1 LEU 89 HD13 -0.30 0.02 -0.11 -0.04 0.93 0.50 1baoA1 LEU 89 HD23 0.10 -0.01 -0.36 -0.04 0.89 0.58 1baoA1 TYR 90 H 0.10 0.60 0.26 -0.55 8.29 8.71 1baoA1 TYR 90 HA 0.27 0.43 0.99 -0.75 4.56 5.49 1baoA1 TYR 90 HB2 0.18 0.10 -0.02 -0.04 3.06 3.27 1baoA1 TYR 90 HB3 0.22 -0.05 -0.15 -0.04 2.98 2.95 1baoA1 TYR 90 HD2 0.08 0.05 -0.29 -0.04 7.15 6.95 1baoA1 TYR 90 HE2 0.08 0.01 -0.30 -0.04 6.85 6.60 1baoA1 SER 91 H -0.26 0.45 0.24 -0.55 8.46 8.35 1baoA1 SER 91 HA -1.03 0.37 0.84 -0.75 4.49 3.90 1baoA1 SER 91 HB2 -1.07 -0.05 0.12 -0.04 3.95 2.90 1baoA1 SER 91 HB3 -2.40 0.11 0.02 -0.04 3.93 1.63 1baoA1 SER 92 H -0.67 0.20 0.28 -0.55 8.46 7.72 1baoA1 SER 92 HA -0.71 0.16 0.45 -0.75 4.49 3.63 1baoA1 SER 92 HB2 -0.31 0.08 0.04 -0.04 3.95 3.71 1baoA1 SER 92 HB3 -0.31 0.06 0.20 -0.04 3.93 3.83 1baoA1 ASP 93 H -0.55 -0.06 -0.26 -0.55 8.40 6.98 1baoA1 ASP 93 HA -0.26 0.28 0.72 -0.75 4.63 4.60 1baoA1 ASP 93 HB2 -0.07 0.05 0.14 -0.04 2.71 2.79 1baoA1 ASP 93 HB3 -0.16 0.05 -0.03 -0.04 2.70 2.53 1baoA1 TRP 94 H -0.94 0.37 -0.63 -0.55 7.97 6.22 1baoA1 TRP 94 HA 0.06 0.12 0.18 -0.75 4.62 4.23 1baoA1 TRP 94 HB2 0.05 0.09 -0.09 -0.04 3.23 3.23 1baoA1 TRP 94 HB3 0.07 -0.04 0.08 -0.04 3.23 3.30 1baoA1 TRP 94 HD1 0.02 -0.03 -0.19 -0.04 7.22 6.98 1baoA1 TRP 94 HE1 -0.09 -0.02 0.00 -0.04 10.20 10.05 1baoA1 TRP 94 HE3 0.13 -0.12 -0.17 -0.04 7.59 7.39 1baoA1 TRP 94 HZ2 0.11 0.01 0.04 -0.04 7.44 7.56 1baoA1 TRP 94 HZ3 0.09 -0.13 -0.18 -0.04 7.13 6.87 1baoA1 TRP 94 HH2 0.18 0.05 -0.20 -0.04 7.19 7.18 1baoA1 LEU 95 H -0.15 -0.10 -0.19 -0.55 8.37 7.39 1baoA1 LEU 95 HA 0.13 0.19 0.68 -0.75 4.35 4.59 1baoA1 LEU 95 HB2 0.15 -0.10 0.03 -0.04 1.64 1.68 1baoA1 LEU 95 HB3 0.34 0.06 0.02 -0.04 1.64 2.02 1baoA1 LEU 95 HG -0.04 -0.07 -0.10 -0.04 1.64 1.39 1baoA1 LEU 95 HD13 0.31 0.01 -0.06 -0.04 0.93 1.14 1baoA1 LEU 95 HD23 0.09 0.03 -0.08 -0.04 0.89 0.89 1baoA1 ILE 96 H 0.07 0.52 0.24 -0.55 8.25 8.54 1baoA1 ILE 96 HA 0.36 0.35 1.12 -0.75 4.18 5.26 1baoA1 ILE 96 HB 0.10 -0.14 0.04 -0.04 1.89 1.85 1baoA1 ILE 96 HG12 0.26 -0.02 -0.61 -0.04 1.49 1.08 1baoA1 ILE 96 HG13 0.16 -0.01 -0.07 -0.04 1.21 1.25 1baoA1 ILE 96 HG23 0.22 -0.00 -0.08 -0.04 0.93 1.03 1baoA1 ILE 96 HD13 0.26 0.00 -0.11 -0.04 0.88 0.99 1baoA1 TYR 97 H 0.40 0.78 0.44 -0.55 8.29 9.35 1baoA1 TYR 97 HA 0.10 0.18 1.20 -0.75 4.56 5.30 1baoA1 TYR 97 HB2 -0.01 -0.02 -0.02 -0.04 3.06 2.97 1baoA1 TYR 97 HB3 0.07 0.02 -0.08 -0.04 2.98 2.95 1baoA1 TYR 97 HD2 0.21 -0.02 -0.43 -0.04 7.15 6.88 1baoA1 TYR 97 HE2 0.23 -0.00 -0.11 -0.04 6.85 6.92 1baoA1 LYS 98 H 0.16 0.75 0.43 -0.55 8.42 9.20 1baoA1 LYS 98 HA 0.21 0.31 1.06 -0.75 4.32 5.16 1baoA1 LYS 98 HB2 -0.61 0.03 0.16 -0.04 1.87 1.41 1baoA1 LYS 98 HB3 -0.19 -0.02 -0.06 -0.04 1.79 1.48 1baoA1 LYS 98 HG2 -0.24 0.06 -0.03 -0.04 1.46 1.21 1baoA1 LYS 98 HG3 -0.17 -0.06 -0.19 -0.04 1.46 0.99 1baoA1 LYS 98 HD2 -0.45 -0.03 -0.11 -0.04 1.69 1.06 1baoA1 LYS 98 HD3 -1.59 0.02 -0.05 -0.04 1.68 0.02 1baoA1 LYS 98 HE2 -0.99 -0.06 -0.03 -0.04 2.99 1.87 1baoA1 LYS 98 HE3 -0.59 0.01 -0.05 -0.04 2.99 2.32 1baoA1 THR 99 H 0.12 0.59 0.40 -0.55 8.28 8.84 1baoA1 THR 99 HA -0.14 0.22 0.68 -0.75 4.39 4.40 1baoA1 THR 99 HB -0.56 0.21 0.04 -0.04 4.32 3.97 1baoA1 THR 99 HG23 -0.16 0.01 -0.05 -0.04 1.22 0.98 1baoA1 THR 100 H -0.11 0.18 0.22 -0.55 8.28 8.02 1baoA1 THR 100 HA 0.01 0.17 0.85 -0.75 4.39 4.67 1baoA1 THR 100 HB 0.04 0.01 0.16 -0.04 4.32 4.49 1baoA1 THR 100 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.12 1baoA1 ASP 101 H -0.16 -0.03 0.16 -0.55 8.40 7.82 1baoA1 ASP 101 HA -0.01 0.24 0.80 -0.75 4.63 4.90 1baoA1 ASP 101 HB2 -0.03 0.09 0.20 -0.04 2.71 2.93 1baoA1 ASP 101 HB3 -0.05 0.07 -0.08 -0.04 2.70 2.60 1baoA1 HIS 102 H -0.23 0.48 0.05 -0.55 8.41 8.17 1baoA1 HIS 102 HA -0.31 0.08 0.28 -0.75 4.63 3.92 1baoA1 HIS 102 HB2 -0.01 0.04 -0.45 -0.04 3.26 2.80 1baoA1 HIS 102 HB3 0.07 0.04 0.25 -0.04 3.20 3.52 1baoA1 HIS 102 HD2 0.28 -0.03 -0.07 -0.04 6.97 7.11 1baoA1 HIS 102 HE1 0.06 0.06 -0.27 -0.04 7.75 7.55 1baoA1 TYR 103 H -0.42 0.04 -0.04 -0.55 8.29 7.31 1baoA1 TYR 103 HA -0.60 -0.00 0.13 -0.75 4.56 3.33 1baoA1 TYR 103 HB2 0.17 0.14 0.05 -0.04 3.06 3.37 1baoA1 TYR 103 HB3 0.30 -0.04 0.04 -0.04 2.98 3.24 1baoA1 TYR 103 HD2 -0.15 0.14 -0.36 -0.04 7.15 6.75 1baoA1 TYR 103 HE2 0.08 0.02 -0.13 -0.04 6.85 6.78 1baoA1 GLN 104 H -0.14 0.01 -0.78 -0.55 8.47 7.02 1baoA1 GLN 104 HA -0.02 0.11 0.38 -0.75 4.36 4.07 1baoA1 GLN 104 HB2 -0.08 -0.11 0.08 -0.04 2.15 2.00 1baoA1 GLN 104 HB3 -0.04 -0.00 0.01 -0.04 2.02 1.94 1baoA1 GLN 104 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.36 1baoA1 GLN 104 HG3 0.02 0.31 0.03 -0.04 2.39 2.70 1baoA1 GLN 104 HE21 0.01 -0.07 0.05 -0.04 6.97 6.92 1baoA1 GLN 104 HE22 -0.00 0.11 0.17 -0.04 7.69 7.93 1baoA1 THR 105 H -0.32 0.04 0.02 -0.55 8.28 7.47 1baoA1 THR 105 HA -0.14 0.21 0.71 -0.75 4.39 4.41 1baoA1 THR 105 HB -0.04 0.08 0.03 -0.04 4.32 4.34 1baoA1 THR 105 HG23 -0.04 0.01 -0.18 -0.04 1.22 0.97 1baoA1 PHE 106 H 0.11 0.30 0.16 -0.55 8.34 8.36 1baoA1 PHE 106 HA -0.00 0.32 0.98 -0.75 4.62 5.17 1baoA1 PHE 106 HB2 -0.11 0.05 -0.07 -0.04 3.15 2.98 1baoA1 PHE 106 HB3 -0.01 0.01 -0.10 -0.04 3.06 2.91 1baoA1 PHE 106 HD2 -0.09 0.05 -0.30 -0.04 7.28 6.89 1baoA1 PHE 106 HE2 -0.09 -0.01 -0.21 -0.04 7.38 7.03 1baoA1 PHE 106 HZ 0.06 -0.01 -0.12 -0.04 7.32 7.21 1baoA1 THR 107 H 0.23 0.54 0.34 -0.55 8.28 8.84 1baoA1 THR 107 HA 0.17 0.10 0.74 -0.75 4.39 4.65 1baoA1 THR 107 HB 0.02 0.07 0.11 -0.04 4.32 4.48 1baoA1 THR 107 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.04 1baoA1 LYS 108 H 0.04 0.13 0.18 -0.55 8.42 8.22 1baoA1 LYS 108 HA -0.74 0.17 0.73 -0.75 4.32 3.72 1baoA1 LYS 108 HB2 -0.23 0.01 0.15 -0.04 1.87 1.75 1baoA1 LYS 108 HB3 -0.10 -0.01 0.14 -0.04 1.79 1.79 1baoA1 LYS 108 HG2 -0.20 -0.07 -0.07 -0.04 1.46 1.08 1baoA1 LYS 108 HG3 -0.48 0.09 0.12 -0.04 1.46 1.15 1baoA1 LYS 108 HD2 -0.04 -0.00 0.02 -0.04 1.69 1.62 1baoA1 LYS 108 HD3 -0.05 -0.02 -0.06 -0.04 1.68 1.51 1baoA1 LYS 108 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1baoA1 LYS 108 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.87 1baoA1 ILE 109 H -0.19 0.64 0.42 -0.55 8.25 8.57 1baoA1 ILE 109 HA -0.06 0.16 0.82 -0.75 4.18 4.35 1baoA1 ILE 109 HB -0.00 -0.04 0.01 -0.04 1.89 1.82 1baoA1 ILE 109 HG12 0.03 -0.02 -0.32 -0.04 1.49 1.14 1baoA1 ILE 109 HG13 0.05 0.05 -0.25 -0.04 1.21 1.02 1baoA1 ILE 109 HG23 -0.12 0.00 -0.15 -0.04 0.93 0.63 1baoA1 ILE 109 HD13 0.12 -0.02 -0.16 -0.04 0.88 0.78 1baoA1 ARG 110 H -0.09 0.46 0.22 -0.55 8.46 8.50 1baoA1 ARG 110 HA 0.00 0.24 0.58 -0.75 4.34 4.41 1baoA1 ARG 110 HB2 0.07 -0.05 0.06 -0.04 1.90 1.94 1baoA1 ARG 110 HB3 0.05 0.10 0.09 -0.04 1.80 2.00 1baoA1 ARG 110 HG2 0.05 -0.08 -0.42 -0.04 1.67 1.17 1baoA1 ARG 110 HG3 0.06 0.03 -0.13 -0.04 1.67 1.58 1baoA1 ARG 110 HD2 0.02 0.01 -0.00 -0.04 3.22 3.21 1baoA1 ARG 110 HD3 0.02 0.11 0.14 -0.04 3.22 3.45