============================================================================= 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 21.670 16.593 -83.284 -99.200 -91.000 TYR 11 0.840 29.241 7.412 -73.387 -99.200 -91.000 TYR 15 0.840 30.296 8.047 -68.812 -99.200 -91.000 HIS 16 0.900 35.316 13.781 -69.538 -99.200 -91.000 TYR 22 0.840 29.060 7.852 -82.407 -99.200 -91.000 TRP 33 1.040 31.217 3.759 -95.386 -99.200 -91.000 TRP6 33 1.020 32.251 5.854 -95.067 -99.200 -91.000 PHE 54 1.000 34.226 21.028 -88.755 -99.200 -91.000 TRP 69 1.040 36.237 23.413 -82.475 -99.200 -91.000 TRP6 69 1.020 34.249 23.413 -81.186 -99.200 -91.000 TYR 76 0.840 24.389 5.510 -90.980 -99.200 -91.000 PHE 80 1.000 24.321 7.141-100.815 -99.200 -91.000 TYR 88 0.840 33.821 14.961 -79.936 -99.200 -91.000 TRP 92 1.040 35.454 17.788 -72.318 -99.200 -91.000 TRP6 92 1.020 35.369 15.996 -73.863 -99.200 -91.000 TYR 95 0.840 28.927 25.758 -80.825 -99.200 -91.000 HIS 100 0.900 26.367 16.533 -94.824 -99.200 -91.000 TYR 101 0.840 30.174 18.757 -91.592 -99.200 -91.000 PHE 104 1.000 29.049 24.036 -87.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bsbB1 VAL 3 HA -0.08 -0.11 0.19 -0.75 4.13 3.38 1bsbB1 VAL 3 HB -0.13 0.04 -0.05 -0.04 2.12 1.94 1bsbB1 VAL 3 HG13 -0.07 0.03 0.06 -0.04 0.97 0.94 1bsbB1 VAL 3 HG23 -0.07 -0.03 -0.15 -0.04 0.95 0.65 1bsbB1 ILE 4 H -0.08 0.09 0.07 -0.55 8.25 7.78 1bsbB1 ILE 4 HA -0.01 0.09 0.70 -0.75 4.18 4.21 1bsbB1 ILE 4 HB -0.09 -0.01 0.16 -0.04 1.89 1.90 1bsbB1 ILE 4 HG12 0.01 0.04 -0.03 -0.04 1.49 1.48 1bsbB1 ILE 4 HG13 -0.05 0.00 -0.06 -0.04 1.21 1.06 1bsbB1 ILE 4 HG23 0.03 -0.00 -0.20 -0.04 0.93 0.72 1bsbB1 ILE 4 HD13 -0.03 0.01 0.01 -0.04 0.88 0.83 1bsbB1 ASN 5 H -0.01 0.09 0.09 -0.55 8.53 8.15 1bsbB1 ASN 5 HA 0.08 0.20 0.51 -0.75 4.76 4.80 1bsbB1 ASN 5 HB2 -0.05 -0.09 0.17 -0.04 2.88 2.87 1bsbB1 ASN 5 HB3 -0.10 0.18 -0.31 -0.04 2.79 2.52 1bsbB1 ASN 5 HD21 -0.07 -0.00 -0.16 -0.04 7.03 6.76 1bsbB1 ASN 5 HD22 -0.06 0.28 -0.03 -0.04 7.74 7.89 1bsbB1 THR 6 H 0.01 0.04 0.15 -0.55 8.28 7.93 1bsbB1 THR 6 HA -0.11 0.27 0.94 -0.75 4.39 4.74 1bsbB1 THR 6 HB 0.04 0.00 0.11 -0.04 4.32 4.44 1bsbB1 THR 6 HG23 -0.00 0.06 0.02 -0.04 1.22 1.25 1bsbB1 PHE 7 H -0.04 0.22 0.13 -0.55 8.34 8.10 1bsbB1 PHE 7 HA 0.07 0.12 0.24 -0.75 4.62 4.29 1bsbB1 PHE 7 HB2 0.04 -0.03 0.14 -0.04 3.15 3.26 1bsbB1 PHE 7 HB3 0.05 0.10 -0.05 -0.04 3.06 3.12 1bsbB1 PHE 7 HD2 0.05 0.01 -0.00 -0.04 7.28 7.30 1bsbB1 PHE 7 HE2 0.05 0.10 -0.07 -0.04 7.38 7.42 1bsbB1 PHE 7 HZ 0.03 0.07 0.04 -0.04 7.32 7.41 1bsbB1 ASP 8 H 0.17 0.07 -0.12 -0.55 8.40 7.97 1bsbB1 ASP 8 HA 0.12 0.18 0.38 -0.75 4.63 4.56 1bsbB1 ASP 8 HB2 0.08 -0.05 0.05 -0.04 2.71 2.76 1bsbB1 ASP 8 HB3 0.07 0.08 -0.09 -0.04 2.70 2.71 1bsbB1 GLY 9 H 0.08 -0.01 -0.20 -0.55 8.43 7.75 1bsbB1 GLY 9 HA2 0.08 0.13 0.43 -0.51 4.01 4.14 1bsbB1 GLY 9 HA3 0.06 -0.01 0.29 -0.51 4.01 3.85 1bsbB1 VAL 10 H 0.08 0.60 -0.10 -0.55 8.24 8.26 1bsbB1 VAL 10 HA 0.06 0.07 0.43 -0.75 4.13 3.94 1bsbB1 VAL 10 HB 0.07 0.08 -0.08 -0.04 2.12 2.15 1bsbB1 VAL 10 HG13 -0.06 0.01 -0.18 -0.04 0.97 0.69 1bsbB1 VAL 10 HG23 0.12 -0.03 -0.20 -0.04 0.95 0.80 1bsbB1 ALA 11 H 0.12 0.35 -0.29 -0.55 8.40 8.03 1bsbB1 ALA 11 HA 0.12 0.02 0.26 -0.75 4.34 3.98 1bsbB1 ALA 11 HB3 0.12 0.02 0.02 -0.04 1.41 1.52 1bsbB1 ASP 12 H 0.08 0.45 -0.20 -0.55 8.40 8.19 1bsbB1 ASP 12 HA -0.00 0.06 0.54 -0.75 4.63 4.47 1bsbB1 ASP 12 HB2 0.06 0.04 0.15 -0.04 2.71 2.92 1bsbB1 ASP 12 HB3 0.01 -0.01 -0.00 -0.04 2.70 2.65 1bsbB1 TYR 13 H 0.18 0.45 -0.20 -0.55 8.29 8.17 1bsbB1 TYR 13 HA 0.12 0.01 0.39 -0.75 4.56 4.33 1bsbB1 TYR 13 HB2 0.05 0.07 0.16 -0.04 3.06 3.30 1bsbB1 TYR 13 HB3 0.01 0.05 0.18 -0.04 2.98 3.18 1bsbB1 TYR 13 HD2 0.01 0.09 -0.14 -0.04 7.15 7.06 1bsbB1 TYR 13 HE2 -0.13 0.07 -0.22 -0.04 6.85 6.53 1bsbB1 LEU 14 H 0.09 0.62 -0.13 -0.55 8.37 8.41 1bsbB1 LEU 14 HA -0.08 -0.02 0.37 -0.75 4.35 3.86 1bsbB1 LEU 14 HB2 0.06 0.10 0.09 -0.04 1.64 1.85 1bsbB1 LEU 14 HB3 0.18 -0.03 -0.08 -0.04 1.64 1.66 1bsbB1 LEU 14 HG -0.10 0.04 -0.07 -0.04 1.64 1.48 1bsbB1 LEU 14 HD13 -0.18 -0.03 -0.21 -0.04 0.93 0.48 1bsbB1 LEU 14 HD23 -0.44 -0.01 -0.29 -0.04 0.89 0.11 1bsbB1 GLN 15 H -0.07 0.46 -0.12 -0.55 8.47 8.19 1bsbB1 GLN 15 HA -0.34 0.03 0.41 -0.75 4.36 3.71 1bsbB1 GLN 15 HB2 -0.10 0.05 0.09 -0.04 2.15 2.14 1bsbB1 GLN 15 HB3 -0.07 -0.04 0.10 -0.04 2.02 1.98 1bsbB1 GLN 15 HG2 0.18 0.01 0.06 -0.04 2.40 2.61 1bsbB1 GLN 15 HG3 0.07 0.25 0.12 -0.04 2.39 2.78 1bsbB1 GLN 15 HE21 0.09 -0.15 0.08 -0.04 6.97 6.94 1bsbB1 GLN 15 HE22 0.18 0.33 0.13 -0.04 7.69 8.29 1bsbB1 THR 16 H -0.45 0.36 -0.25 -0.55 8.28 7.40 1bsbB1 THR 16 HA -0.56 0.13 0.88 -0.75 4.39 4.09 1bsbB1 THR 16 HB -1.12 -0.02 0.05 -0.04 4.32 3.20 1bsbB1 THR 16 HG23 -0.84 -0.03 -0.07 -0.04 1.22 0.25 1bsbB1 TYR 17 H -0.69 0.67 0.14 -0.55 8.29 7.87 1bsbB1 TYR 17 HA -0.45 0.14 0.80 -0.75 4.56 4.30 1bsbB1 TYR 17 HB2 -0.64 0.11 -0.05 -0.04 3.06 2.44 1bsbB1 TYR 17 HB3 -0.31 -0.04 0.03 -0.04 2.98 2.61 1bsbB1 TYR 17 HD2 -0.82 0.04 0.04 -0.04 7.15 6.37 1bsbB1 TYR 17 HE2 -0.29 -0.03 -0.04 -0.04 6.85 6.44 1bsbB1 HIS 18 H -1.12 0.49 -0.03 -0.55 8.41 7.21 1bsbB1 HIS 18 HA -1.02 0.09 0.36 -0.75 4.63 3.30 1bsbB1 HIS 18 HB2 -0.09 0.01 0.01 -0.04 3.26 3.14 1bsbB1 HIS 18 HB3 -0.15 -0.05 0.08 -0.04 3.20 3.03 1bsbB1 HIS 18 HD2 -2.60 -0.03 0.01 -0.04 6.97 4.30 1bsbB1 HIS 18 HE1 -0.28 -0.02 -0.04 -0.04 7.75 7.36 1bsbB1 LYS 19 H 0.02 0.33 -0.04 -0.55 8.42 8.17 1bsbB1 LYS 19 HA 0.17 -0.05 0.33 -0.75 4.32 4.02 1bsbB1 LYS 19 HB2 0.12 -0.08 0.08 -0.04 1.87 1.96 1bsbB1 LYS 19 HB3 0.14 0.23 0.09 -0.04 1.79 2.22 1bsbB1 LYS 19 HG2 0.15 -0.06 -0.51 -0.04 1.46 1.01 1bsbB1 LYS 19 HG3 0.25 0.06 -0.61 -0.04 1.46 1.12 1bsbB1 LYS 19 HD2 0.10 -0.07 -0.09 -0.04 1.69 1.59 1bsbB1 LYS 19 HD3 0.09 0.17 -0.09 -0.04 1.68 1.81 1bsbB1 LYS 19 HE2 0.01 -0.04 -0.12 -0.04 2.99 2.81 1bsbB1 LYS 19 HE3 0.33 0.00 -0.26 -0.04 2.99 3.02 1bsbB1 LEU 20 H 0.04 0.09 0.07 -0.55 8.37 8.03 1bsbB1 LEU 20 HA -0.16 0.07 0.52 -0.75 4.35 4.03 1bsbB1 LEU 20 HB2 -0.03 0.01 0.05 -0.04 1.64 1.64 1bsbB1 LEU 20 HB3 -0.28 0.08 0.01 -0.04 1.64 1.41 1bsbB1 LEU 20 HG -0.15 -0.04 -0.11 -0.04 1.64 1.29 1bsbB1 LEU 20 HD13 -0.17 -0.00 -0.23 -0.04 0.93 0.49 1bsbB1 LEU 20 HD23 -0.57 0.00 -0.12 -0.04 0.89 0.17 1bsbB1 PRO 21 HA -0.61 0.11 0.41 -0.51 4.44 3.84 1bsbB1 PRO 21 HB2 -0.19 -0.08 0.10 -0.04 2.28 2.07 1bsbB1 PRO 21 HB3 -0.75 0.05 0.15 -0.04 2.02 1.43 1bsbB1 PRO 21 HG2 0.01 0.13 0.08 -0.04 2.03 2.20 1bsbB1 PRO 21 HG3 -0.58 0.04 0.07 -0.04 2.03 1.52 1bsbB1 PRO 21 HD2 -0.14 0.08 0.17 -0.04 3.68 3.75 1bsbB1 PRO 21 HD3 -0.29 0.18 0.21 -0.04 3.65 3.71 1bsbB1 ASP 22 H -0.10 0.12 0.14 -0.55 8.40 8.02 1bsbB1 ASP 22 HA 0.01 0.19 0.47 -0.75 4.63 4.54 1bsbB1 ASP 22 HB2 -0.04 -0.02 0.04 -0.04 2.71 2.65 1bsbB1 ASP 22 HB3 -0.02 0.05 0.07 -0.04 2.70 2.76 1bsbB1 ASN 23 H -0.08 -0.01 -0.35 -0.55 8.53 7.54 1bsbB1 ASN 23 HA -0.11 0.18 0.52 -0.75 4.76 4.59 1bsbB1 ASN 23 HB2 -0.22 0.25 0.22 -0.04 2.88 3.09 1bsbB1 ASN 23 HB3 -0.13 -0.02 0.09 -0.04 2.79 2.69 1bsbB1 ASN 23 HD21 -0.33 0.31 -0.00 -0.04 7.03 6.96 1bsbB1 ASN 23 HD22 -0.40 0.04 -0.10 -0.04 7.74 7.24 1bsbB1 TYR 24 H 0.07 0.24 -0.54 -0.55 8.29 7.50 1bsbB1 TYR 24 HA -0.06 0.21 0.79 -0.75 4.56 4.75 1bsbB1 TYR 24 HB2 -0.03 0.16 -0.03 -0.04 3.06 3.12 1bsbB1 TYR 24 HB3 -0.00 -0.02 -0.18 -0.04 2.98 2.74 1bsbB1 TYR 24 HD2 -0.07 0.03 -0.29 -0.04 7.15 6.79 1bsbB1 TYR 24 HE2 -0.06 0.09 -0.01 -0.04 6.85 6.83 1bsbB1 ILE 25 H 0.02 0.54 0.41 -0.55 8.25 8.68 1bsbB1 ILE 25 HA 0.04 0.11 0.68 -0.75 4.18 4.25 1bsbB1 ILE 25 HB -0.01 -0.09 0.01 -0.04 1.89 1.75 1bsbB1 ILE 25 HG12 -0.11 0.11 -0.06 -0.04 1.49 1.38 1bsbB1 ILE 25 HG13 -0.12 -0.11 -0.19 -0.04 1.21 0.74 1bsbB1 ILE 25 HG23 -0.02 0.04 -0.22 -0.04 0.93 0.69 1bsbB1 ILE 25 HD13 -0.11 -0.00 -0.18 -0.04 0.88 0.55 1bsbB1 THR 26 H 0.04 0.13 0.18 -0.55 8.28 8.07 1bsbB1 THR 26 HA 0.04 0.09 0.51 -0.75 4.39 4.28 1bsbB1 THR 26 HB 0.06 -0.05 0.09 -0.04 4.32 4.37 1bsbB1 THR 26 HG23 0.06 0.06 -0.01 -0.04 1.22 1.30 1bsbB1 LYS 27 H 0.06 0.17 0.16 -0.55 8.42 8.25 1bsbB1 LYS 27 HA 0.02 0.12 0.37 -0.75 4.32 4.08 1bsbB1 LYS 27 HB2 0.13 -0.02 0.16 -0.04 1.87 2.10 1bsbB1 LYS 27 HB3 0.26 0.07 0.02 -0.04 1.79 2.10 1bsbB1 LYS 27 HG2 0.25 0.03 0.05 -0.04 1.46 1.75 1bsbB1 LYS 27 HG3 0.09 -0.04 0.07 -0.04 1.46 1.53 1bsbB1 LYS 27 HD2 0.17 0.02 0.02 -0.04 1.69 1.86 1bsbB1 LYS 27 HD3 0.25 0.03 0.00 -0.04 1.68 1.92 1bsbB1 LYS 27 HE2 0.11 -0.07 0.00 -0.04 2.99 3.00 1bsbB1 LYS 27 HE3 0.11 0.05 -0.00 -0.04 2.99 3.10 1bsbB1 SER 28 H 0.09 0.07 -0.12 -0.55 8.46 7.96 1bsbB1 SER 28 HA 0.11 0.10 0.36 -0.75 4.49 4.31 1bsbB1 SER 28 HB2 0.06 -0.07 0.06 -0.04 3.95 3.96 1bsbB1 SER 28 HB3 0.06 0.10 -0.11 -0.04 3.93 3.94 1bsbB1 GLU 29 H 0.05 -0.00 -0.27 -0.55 8.60 7.83 1bsbB1 GLU 29 HA 0.05 0.11 0.49 -0.75 4.29 4.18 1bsbB1 GLU 29 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 1bsbB1 GLU 29 HB3 0.02 0.11 -0.02 -0.04 1.99 2.05 1bsbB1 GLU 29 HG2 0.03 0.09 0.04 -0.04 2.34 2.46 1bsbB1 GLU 29 HG3 0.04 -0.10 0.03 -0.04 2.34 2.27 1bsbB1 ALA 30 H 0.03 0.52 -0.26 -0.55 8.40 8.15 1bsbB1 ALA 30 HA 0.01 0.11 0.30 -0.75 4.34 4.00 1bsbB1 ALA 30 HB3 -0.16 0.01 -0.02 -0.04 1.41 1.20 1bsbB1 GLN 31 H 0.26 0.57 -0.10 -0.55 8.47 8.65 1bsbB1 GLN 31 HA 0.26 0.08 0.47 -0.75 4.36 4.42 1bsbB1 GLN 31 HB2 0.17 0.03 0.22 -0.04 2.15 2.53 1bsbB1 GLN 31 HB3 0.10 0.01 0.00 -0.04 2.02 2.09 1bsbB1 GLN 31 HG2 0.04 0.03 0.07 -0.04 2.40 2.50 1bsbB1 GLN 31 HG3 0.34 -0.05 0.06 -0.04 2.39 2.69 1bsbB1 GLN 31 HE21 0.11 -0.04 -0.04 -0.04 6.97 6.96 1bsbB1 GLN 31 HE22 0.08 -0.05 -0.01 -0.04 7.69 7.67 1bsbB1 ALA 32 H 0.10 0.53 -0.19 -0.55 8.40 8.30 1bsbB1 ALA 32 HA 0.05 -0.02 0.37 -0.75 4.34 3.99 1bsbB1 ALA 32 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 1bsbB1 LEU 33 H 0.09 0.32 -0.52 -0.55 8.37 7.72 1bsbB1 LEU 33 HA 0.05 0.12 0.71 -0.75 4.35 4.48 1bsbB1 LEU 33 HB2 0.08 0.01 -0.02 -0.04 1.64 1.67 1bsbB1 LEU 33 HB3 0.05 0.02 0.09 -0.04 1.64 1.76 1bsbB1 LEU 33 HG 0.04 0.19 -0.01 -0.04 1.64 1.82 1bsbB1 LEU 33 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1bsbB1 LEU 33 HD23 0.03 0.00 -0.04 -0.04 0.89 0.83 1bsbB1 GLY 34 H 0.11 0.63 -0.14 -0.55 8.43 8.47 1bsbB1 GLY 34 HA2 0.05 -0.02 0.25 -0.51 4.01 3.79 1bsbB1 GLY 34 HA3 0.07 0.25 0.87 -0.51 4.01 4.68 1bsbB1 TRP 35 H 0.28 0.35 -0.07 -0.55 7.97 7.98 1bsbB1 TRP 35 HA -0.00 0.05 0.35 -0.75 4.62 4.26 1bsbB1 TRP 35 HB2 -0.00 0.11 -0.12 -0.04 3.23 3.18 1bsbB1 TRP 35 HB3 0.00 -0.02 -0.37 -0.04 3.23 2.81 1bsbB1 TRP 35 HD1 -0.01 -0.02 -0.24 -0.04 7.22 6.91 1bsbB1 TRP 35 HE1 -0.01 -0.04 -0.10 -0.04 10.20 10.01 1bsbB1 TRP 35 HE3 0.01 0.07 -0.10 -0.04 7.59 7.53 1bsbB1 TRP 35 HZ2 0.03 0.02 0.02 -0.04 7.44 7.46 1bsbB1 TRP 35 HZ3 0.02 -0.03 0.01 -0.04 7.13 7.09 1bsbB1 TRP 35 HH2 0.04 0.02 0.00 -0.04 7.19 7.21 1bsbB1 VAL 36 H -0.16 0.18 0.03 -0.55 8.24 7.73 1bsbB1 VAL 36 HA -0.39 0.18 0.76 -0.75 4.13 3.92 1bsbB1 VAL 36 HB -0.13 -0.03 0.16 -0.04 2.12 2.08 1bsbB1 VAL 36 HG13 -0.13 -0.04 -0.09 -0.04 0.97 0.67 1bsbB1 VAL 36 HG23 -0.06 0.10 -0.10 -0.04 0.95 0.84 1bsbB1 ALA 37 H -1.01 0.29 0.03 -0.55 8.40 7.17 1bsbB1 ALA 37 HA -0.54 0.01 0.44 -0.75 4.34 3.50 1bsbB1 ALA 37 HB3 -0.65 0.04 0.09 -0.04 1.41 0.85 1bsbB1 SER 38 H -0.16 0.12 -0.15 -0.55 8.46 7.72 1bsbB1 SER 38 HA 0.19 0.13 0.39 -0.75 4.49 4.44 1bsbB1 SER 38 HB2 0.00 0.05 -0.04 -0.04 3.95 3.93 1bsbB1 SER 38 HB3 0.04 0.06 0.12 -0.04 3.93 4.10 1bsbB1 LYS 39 H -0.08 0.31 -0.58 -0.55 8.42 7.52 1bsbB1 LYS 39 HA -0.02 0.21 0.84 -0.75 4.32 4.60 1bsbB1 LYS 39 HB2 -0.08 0.07 0.08 -0.04 1.87 1.89 1bsbB1 LYS 39 HB3 -0.06 -0.02 -0.08 -0.04 1.79 1.59 1bsbB1 LYS 39 HG2 -0.02 0.04 0.01 -0.04 1.46 1.45 1bsbB1 LYS 39 HG3 -0.03 -0.04 -0.12 -0.04 1.46 1.23 1bsbB1 LYS 39 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 1bsbB1 LYS 39 HD3 -0.05 -0.05 0.01 -0.04 1.68 1.54 1bsbB1 LYS 39 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1bsbB1 LYS 39 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.93 1bsbB1 GLY 40 H -0.09 0.33 -0.00 -0.55 8.43 8.12 1bsbB1 GLY 40 HA2 -0.04 0.00 0.18 -0.51 4.01 3.65 1bsbB1 GLY 40 HA3 -0.96 0.02 0.19 -0.51 4.01 2.74 1bsbB1 ASN 41 H 0.11 0.14 -0.14 -0.55 8.53 8.09 1bsbB1 ASN 41 HA 0.06 0.22 0.86 -0.75 4.76 5.15 1bsbB1 ASN 41 HB2 0.05 0.04 0.09 -0.04 2.88 3.02 1bsbB1 ASN 41 HB3 -0.00 0.11 -0.18 -0.04 2.79 2.68 1bsbB1 ASN 41 HD21 0.05 0.26 0.07 -0.04 7.03 7.37 1bsbB1 ASN 41 HD22 0.03 0.04 0.00 -0.04 7.74 7.77 1bsbB1 LEU 42 H 0.32 0.19 -0.20 -0.55 8.37 8.13 1bsbB1 LEU 42 HA 0.11 0.05 0.27 -0.75 4.35 4.03 1bsbB1 LEU 42 HB2 -0.66 -0.08 -0.01 -0.04 1.64 0.85 1bsbB1 LEU 42 HB3 -0.09 0.05 -0.01 -0.04 1.64 1.55 1bsbB1 LEU 42 HG -0.19 0.19 -0.34 -0.04 1.64 1.27 1bsbB1 LEU 42 HD13 -0.63 -0.01 -0.14 -0.04 0.93 0.11 1bsbB1 LEU 42 HD23 -0.80 -0.02 -0.18 -0.04 0.89 -0.15 1bsbB1 ALA 43 H 0.17 0.06 -0.18 -0.55 8.40 7.91 1bsbB1 ALA 43 HA 0.05 0.16 0.26 -0.75 4.34 4.05 1bsbB1 ALA 43 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 1bsbB1 ASP 44 H 0.06 0.21 -0.44 -0.55 8.40 7.69 1bsbB1 ASP 44 HA 0.02 0.08 0.55 -0.75 4.63 4.52 1bsbB1 ASP 44 HB2 0.04 0.10 0.08 -0.04 2.71 2.89 1bsbB1 ASP 44 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 1bsbB1 VAL 45 H 0.07 0.24 -0.08 -0.55 8.24 7.92 1bsbB1 VAL 45 HA 0.04 0.16 0.67 -0.75 4.13 4.24 1bsbB1 VAL 45 HB 0.07 0.17 -0.01 -0.04 2.12 2.31 1bsbB1 VAL 45 HG13 0.09 0.03 -0.18 -0.04 0.97 0.87 1bsbB1 VAL 45 HG23 0.13 -0.05 -0.26 -0.04 0.95 0.73 1bsbB1 ALA 46 H 0.02 0.51 -0.13 -0.55 8.40 8.26 1bsbB1 ALA 46 HA -0.00 0.18 0.68 -0.75 4.34 4.45 1bsbB1 ALA 46 HB3 -0.03 -0.02 -0.03 -0.04 1.41 1.29 1bsbB1 PRO 47 HA -0.01 0.04 0.50 -0.51 4.44 4.46 1bsbB1 PRO 47 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.21 1bsbB1 PRO 47 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.07 1bsbB1 PRO 47 HG2 -0.01 -0.02 0.03 -0.04 2.03 1.99 1bsbB1 PRO 47 HG3 -0.00 0.09 0.04 -0.04 2.03 2.12 1bsbB1 PRO 47 HD2 -0.00 0.11 -0.02 -0.04 3.68 3.72 1bsbB1 PRO 47 HD3 0.01 0.19 -0.59 -0.04 3.65 3.22 1bsbB1 GLY 48 H -0.03 0.11 0.23 -0.55 8.43 8.19 1bsbB1 GLY 48 HA2 -0.05 -0.03 0.37 -0.51 4.01 3.79 1bsbB1 GLY 48 HA3 -0.05 0.04 0.44 -0.51 4.01 3.93 1bsbB1 LYS 49 H -0.04 0.46 -0.26 -0.55 8.42 8.02 1bsbB1 LYS 49 HA -0.14 0.35 0.74 -0.75 4.32 4.52 1bsbB1 LYS 49 HB2 -0.09 0.07 -0.02 -0.04 1.87 1.78 1bsbB1 LYS 49 HB3 -0.14 -0.09 -0.06 -0.04 1.79 1.46 1bsbB1 LYS 49 HG2 -0.05 0.07 -0.14 -0.04 1.46 1.29 1bsbB1 LYS 49 HG3 -0.07 -0.11 -0.12 -0.04 1.46 1.12 1bsbB1 LYS 49 HD2 -0.08 0.06 -0.19 -0.04 1.69 1.43 1bsbB1 LYS 49 HD3 -0.07 -0.01 -0.24 -0.04 1.68 1.32 1bsbB1 LYS 49 HE2 -0.03 0.00 -0.09 -0.04 2.99 2.82 1bsbB1 LYS 49 HE3 -0.03 -0.07 -0.11 -0.04 2.99 2.74 1bsbB1 SER 50 H -0.27 0.60 0.40 -0.55 8.46 8.65 1bsbB1 SER 50 HA -0.24 0.07 0.74 -0.75 4.49 4.31 1bsbB1 SER 50 HB2 -0.86 0.02 -0.07 -0.04 3.95 3.00 1bsbB1 SER 50 HB3 -0.19 0.01 -0.04 -0.04 3.93 3.67 1bsbB1 ILE 51 H -0.30 0.07 0.14 -0.55 8.25 7.62 1bsbB1 ILE 51 HA -0.16 0.37 0.66 -0.75 4.18 4.30 1bsbB1 ILE 51 HB -0.16 -0.04 0.11 -0.04 1.89 1.76 1bsbB1 ILE 51 HG12 -0.67 0.00 -0.01 -0.04 1.49 0.77 1bsbB1 ILE 51 HG13 -0.63 -0.03 0.00 -0.04 1.21 0.52 1bsbB1 ILE 51 HG23 -0.03 -0.04 -0.13 -0.04 0.93 0.69 1bsbB1 ILE 51 HD13 -1.07 0.00 -0.11 -0.04 0.88 -0.34 1bsbB1 GLY 52 H 0.08 0.69 0.27 -0.55 8.43 8.92 1bsbB1 GLY 52 HA2 0.12 0.02 0.52 -0.51 4.01 4.16 1bsbB1 GLY 52 HA3 0.18 0.10 0.42 -0.51 4.01 4.20 1bsbB1 GLY 53 H 0.13 0.99 0.41 -0.55 8.43 9.42 1bsbB1 GLY 53 HA2 0.22 0.04 0.33 -0.51 4.01 4.09 1bsbB1 GLY 53 HA3 0.12 0.20 0.89 -0.51 4.01 4.71 1bsbB1 ASP 54 H 0.09 0.01 -0.04 -0.55 8.40 7.91 1bsbB1 ASP 54 HA 0.06 0.14 0.70 -0.75 4.63 4.77 1bsbB1 ASP 54 HB2 0.09 -0.02 0.04 -0.04 2.71 2.78 1bsbB1 ASP 54 HB3 0.06 0.16 0.05 -0.04 2.70 2.93 1bsbB1 ILE 55 H 0.03 0.08 0.20 -0.55 8.25 8.02 1bsbB1 ILE 55 HA 0.02 0.20 0.57 -0.75 4.18 4.21 1bsbB1 ILE 55 HB 0.01 -0.07 0.12 -0.04 1.89 1.91 1bsbB1 ILE 55 HG12 -0.01 0.07 0.04 -0.04 1.49 1.55 1bsbB1 ILE 55 HG13 0.01 -0.04 0.12 -0.04 1.21 1.26 1bsbB1 ILE 55 HG23 0.00 0.00 -0.13 -0.04 0.93 0.76 1bsbB1 ILE 55 HD13 0.00 0.00 0.04 -0.04 0.88 0.88 1bsbB1 PHE 56 H 0.16 0.95 0.32 -0.55 8.34 9.22 1bsbB1 PHE 56 HA -0.06 0.07 0.69 -0.75 4.62 4.57 1bsbB1 PHE 56 HB2 -0.02 0.02 -0.15 -0.04 3.15 2.96 1bsbB1 PHE 56 HB3 -0.00 0.03 -0.21 -0.04 3.06 2.83 1bsbB1 PHE 56 HD2 -0.24 0.06 -0.15 -0.04 7.28 6.91 1bsbB1 PHE 56 HE2 -0.56 0.02 -0.09 -0.04 7.38 6.71 1bsbB1 PHE 56 HZ 0.03 0.09 -0.07 -0.04 7.32 7.34 1bsbB1 SER 57 H -0.53 0.12 0.05 -0.55 8.46 7.56 1bsbB1 SER 57 HA -0.14 0.17 0.26 -0.75 4.49 4.03 1bsbB1 SER 57 HB2 -0.16 0.09 0.02 -0.04 3.95 3.87 1bsbB1 SER 57 HB3 -0.25 0.02 0.08 -0.04 3.93 3.75 1bsbB1 ASN 58 H -1.04 0.01 -0.10 -0.55 8.53 6.86 1bsbB1 ASN 58 HA -0.24 -0.04 0.20 -0.75 4.76 3.93 1bsbB1 ASN 58 HB2 -0.08 0.05 -0.28 -0.04 2.88 2.53 1bsbB1 ASN 58 HB3 -0.03 0.24 0.12 -0.04 2.79 3.07 1bsbB1 ASN 58 HD21 -0.21 0.54 -0.06 -0.04 7.03 7.26 1bsbB1 ASN 58 HD22 -0.00 0.05 -0.14 -0.04 7.74 7.61 1bsbB1 ARG 59 H -0.31 -0.00 -0.08 -0.55 8.46 7.51 1bsbB1 ARG 59 HA -0.10 0.18 0.31 -0.75 4.34 3.98 1bsbB1 GLU 60 H -0.10 -0.01 -0.12 -0.55 8.60 7.82 1bsbB1 GLU 60 HA -0.03 0.19 0.49 -0.75 4.29 4.18 1bsbB1 GLY 61 H -0.07 0.28 -0.77 -0.55 8.43 7.32 1bsbB1 GLY 61 HA2 -0.07 0.09 0.27 -0.51 4.01 3.79 1bsbB1 GLY 61 HA3 -0.04 0.07 0.27 -0.51 4.01 3.80 1bsbB1 LYS 62 H -0.03 -0.07 -0.37 -0.55 8.42 7.39 1bsbB1 LYS 62 HA -0.00 0.18 0.56 -0.75 4.32 4.31 1bsbB1 LEU 63 H -0.30 -0.03 -0.31 -0.55 8.37 7.18 1bsbB1 LEU 63 HA -0.68 0.21 0.73 -0.75 4.35 3.86 1bsbB1 LEU 63 HB2 -1.14 -0.06 -0.13 -0.04 1.64 0.26 1bsbB1 LEU 63 HB3 -1.88 0.10 -0.14 -0.04 1.64 -0.32 1bsbB1 LEU 63 HG -1.23 -0.11 -0.35 -0.04 1.64 -0.09 1bsbB1 LEU 63 HD13 -1.54 -0.02 -0.19 -0.04 0.93 -0.86 1bsbB1 LEU 63 HD23 -1.76 0.03 -0.18 -0.04 0.89 -1.06 1bsbB1 PRO 64 HA 0.04 0.04 0.39 -0.51 4.44 4.40 1bsbB1 PRO 64 HB2 0.20 0.07 -0.07 -0.04 2.28 2.44 1bsbB1 PRO 64 HB3 0.12 0.03 0.05 -0.04 2.02 2.17 1bsbB1 PRO 64 HG2 0.40 -0.01 0.02 -0.04 2.03 2.39 1bsbB1 PRO 64 HG3 0.24 0.04 0.03 -0.04 2.03 2.29 1bsbB1 PRO 64 HD2 -0.68 0.02 0.09 -0.04 3.68 3.07 1bsbB1 PRO 64 HD3 -0.31 0.21 0.12 -0.04 3.65 3.63 1bsbB1 GLY 65 H 0.08 0.10 0.18 -0.55 8.43 8.25 1bsbB1 GLY 65 HA2 0.19 0.10 0.42 -0.51 4.01 4.21 1bsbB1 GLY 65 HA3 0.08 0.02 0.30 -0.51 4.01 3.89 1bsbB1 LYS 66 H 0.03 0.19 -0.03 -0.55 8.42 8.05 1bsbB1 LYS 66 HA 0.00 0.01 0.36 -0.75 4.32 3.94 1bsbB1 SER 67 H -0.01 0.14 0.11 -0.55 8.46 8.16 1bsbB1 SER 67 HA -0.02 -0.03 0.43 -0.75 4.49 4.11 1bsbB1 SER 67 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 1bsbB1 SER 67 HB3 -0.02 0.04 0.07 -0.04 3.93 3.98 1bsbB1 GLY 68 H -0.04 0.10 0.18 -0.55 8.43 8.13 1bsbB1 GLY 68 HA2 -0.05 -0.01 0.36 -0.51 4.01 3.79 1bsbB1 GLY 68 HA3 -0.06 0.12 0.57 -0.51 4.01 4.13 1bsbB1 ARG 69 H -0.09 0.65 -0.17 -0.55 8.46 8.30 1bsbB1 ARG 69 HA -0.24 -0.00 0.60 -0.75 4.34 3.94 1bsbB1 ARG 69 HB2 -0.23 -0.03 0.04 -0.04 1.90 1.64 1bsbB1 ARG 69 HB3 -0.13 0.10 0.18 -0.04 1.80 1.91 1bsbB1 ARG 69 HG2 -0.61 -0.03 -0.65 -0.04 1.67 0.34 1bsbB1 ARG 69 HG3 -0.77 -0.16 -0.03 -0.04 1.67 0.66 1bsbB1 ARG 69 HD2 -0.03 -0.06 -0.09 -0.04 3.22 3.00 1bsbB1 ARG 69 HD3 -0.54 0.04 -0.12 -0.04 3.22 2.55 1bsbB1 THR 70 H -0.35 0.07 0.32 -0.55 8.28 7.78 1bsbB1 THR 70 HA -0.10 0.13 0.66 -0.75 4.39 4.32 1bsbB1 THR 70 HB -0.18 0.03 0.13 -0.04 4.32 4.26 1bsbB1 THR 70 HG23 -0.12 0.00 -0.10 -0.04 1.22 0.96 1bsbB1 TRP 71 H 0.09 0.28 0.20 -0.55 7.97 8.00 1bsbB1 TRP 71 HA -0.20 0.27 0.97 -0.75 4.62 4.90 1bsbB1 TRP 71 HB2 0.03 0.14 0.06 -0.04 3.23 3.42 1bsbB1 TRP 71 HB3 -0.07 -0.02 -0.10 -0.04 3.23 3.00 1bsbB1 TRP 71 HD1 -0.06 0.05 -0.21 -0.04 7.22 6.96 1bsbB1 TRP 71 HE1 -0.10 0.17 -0.34 -0.04 10.20 9.89 1bsbB1 TRP 71 HE3 -0.17 0.04 -0.37 -0.04 7.59 7.05 1bsbB1 TRP 71 HZ2 -0.13 0.26 -0.09 -0.04 7.44 7.43 1bsbB1 TRP 71 HZ3 0.04 0.07 -0.42 -0.04 7.13 6.77 1bsbB1 TRP 71 HH2 0.04 -0.02 -0.19 -0.04 7.19 6.97 1bsbB1 ARG 72 H -0.31 1.00 0.43 -0.55 8.46 9.03 1bsbB1 ARG 72 HA -0.08 0.12 0.90 -0.75 4.34 4.52 1bsbB1 ARG 72 HB2 -1.50 0.02 -0.08 -0.04 1.90 0.31 1bsbB1 ARG 72 HB3 -0.28 -0.01 -0.14 -0.04 1.80 1.33 1bsbB1 ARG 72 HG2 -0.08 -0.05 -0.29 -0.04 1.67 1.22 1bsbB1 ARG 72 HG3 -0.21 -0.08 -0.43 -0.04 1.67 0.92 1bsbB1 ARG 72 HD2 0.11 0.01 -0.15 -0.04 3.22 3.15 1bsbB1 ARG 72 HD3 0.10 0.13 -0.09 -0.04 3.22 3.32 1bsbB1 GLU 73 H -0.01 0.59 0.19 -0.55 8.60 8.83 1bsbB1 GLU 73 HA 0.08 0.39 0.92 -0.75 4.29 4.93 1bsbB1 GLU 73 HB2 0.16 0.01 0.01 -0.04 2.09 2.23 1bsbB1 GLU 73 HB3 0.02 -0.03 -0.15 -0.04 1.99 1.78 1bsbB1 GLU 73 HG2 0.17 0.14 -0.12 -0.04 2.34 2.49 1bsbB1 GLU 73 HG3 0.14 -0.13 -0.05 -0.04 2.34 2.26 1bsbB1 ALA 74 H 0.17 0.63 0.34 -0.55 8.40 9.00 1bsbB1 ALA 74 HA 0.11 0.01 0.73 -0.75 4.34 4.44 1bsbB1 ALA 74 HB3 -0.13 0.04 -0.01 -0.04 1.41 1.26 1bsbB1 ASP 75 H 0.20 0.62 0.34 -0.55 8.40 9.01 1bsbB1 ASP 75 HA 0.10 0.12 0.67 -0.75 4.63 4.76 1bsbB1 ASP 75 HB2 0.08 0.10 0.24 -0.04 2.71 3.08 1bsbB1 ASP 75 HB3 0.05 -0.02 -0.03 -0.04 2.70 2.67 1bsbB1 VAL 76 H -0.01 0.56 0.24 -0.55 8.24 8.47 1bsbB1 VAL 76 HA 0.01 0.25 0.94 -0.75 4.13 4.57 1bsbB1 VAL 76 HB -0.12 0.07 -0.16 -0.04 2.12 1.87 1bsbB1 VAL 76 HG13 -0.10 -0.00 -0.35 -0.04 0.97 0.47 1bsbB1 VAL 76 HG23 -0.94 -0.01 -0.10 -0.04 0.95 -0.14 1bsbB1 ASN 77 H -0.09 0.85 0.34 -0.55 8.53 9.09 1bsbB1 ASN 77 HA -0.07 0.04 0.32 -0.75 4.76 4.30 1bsbB1 ASN 77 HB2 -0.08 0.26 0.17 -0.04 2.88 3.18 1bsbB1 ASN 77 HB3 -0.05 -0.01 0.25 -0.04 2.79 2.93 1bsbB1 ASN 77 HD21 -0.12 -0.06 -0.02 -0.04 7.03 6.79 1bsbB1 ASN 77 HD22 -0.10 0.03 -0.05 -0.04 7.74 7.59 1bsbB1 TYR 78 H 0.07 0.09 -0.29 -0.55 8.29 7.61 1bsbB1 TYR 78 HA -0.04 0.08 0.67 -0.75 4.56 4.52 1bsbB1 TYR 78 HB2 -0.03 -0.06 -0.07 -0.04 3.06 2.86 1bsbB1 TYR 78 HB3 -0.08 0.03 -0.04 -0.04 2.98 2.85 1bsbB1 TYR 78 HD2 -0.05 0.03 -0.18 -0.04 7.15 6.90 1bsbB1 TYR 78 HE2 -0.02 0.17 -0.50 -0.04 6.85 6.46 1bsbB1 THR 79 H -0.72 0.07 0.16 -0.55 8.28 7.24 1bsbB1 THR 79 HA -0.25 0.18 0.66 -0.75 4.39 4.22 1bsbB1 THR 79 HB -0.17 0.02 0.04 -0.04 4.32 4.17 1bsbB1 THR 79 HG23 -0.12 0.03 -0.25 -0.04 1.22 0.84 1bsbB1 SER 80 H -0.58 0.24 0.25 -0.55 8.46 7.83 1bsbB1 SER 80 HA -0.32 0.11 0.66 -0.75 4.49 4.19 1bsbB1 SER 80 HB2 -0.08 -0.06 0.14 -0.04 3.95 3.91 1bsbB1 SER 80 HB3 -0.15 0.11 -0.23 -0.04 3.93 3.61 1bsbB1 GLY 81 H 0.03 0.08 0.18 -0.55 8.43 8.17 1bsbB1 GLY 81 HA2 -0.04 0.29 0.45 -0.51 4.01 4.19 1bsbB1 GLY 81 HA3 0.02 0.03 0.50 -0.51 4.01 4.05 1bsbB1 PHE 82 H 0.11 0.12 0.20 -0.55 8.34 8.22 1bsbB1 PHE 82 HA 0.23 -0.06 0.52 -0.75 4.62 4.56 1bsbB1 PHE 82 HB2 0.10 0.01 0.06 -0.04 3.15 3.28 1bsbB1 PHE 82 HB3 0.13 0.09 0.01 -0.04 3.06 3.25 1bsbB1 PHE 82 HD2 0.09 0.00 0.07 -0.04 7.28 7.40 1bsbB1 PHE 82 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.27 1bsbB1 PHE 82 HZ 0.03 0.10 -0.07 -0.04 7.32 7.34 1bsbB1 ARG 83 H 0.38 0.03 0.18 -0.55 8.46 8.51 1bsbB1 ARG 83 HA 0.17 -0.01 0.33 -0.75 4.34 4.08 1bsbB1 ARG 83 HB2 0.28 -0.03 0.15 -0.04 1.90 2.25 1bsbB1 ARG 83 HB3 0.17 0.11 0.01 -0.04 1.80 2.05 1bsbB1 ARG 83 HG2 -0.21 0.00 0.05 -0.04 1.67 1.47 1bsbB1 ARG 83 HG3 0.11 -0.04 0.09 -0.04 1.67 1.79 1bsbB1 ARG 83 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 1bsbB1 ARG 83 HD3 0.36 -0.00 0.03 -0.04 3.22 3.58 1bsbB1 ASN 84 H 0.20 0.04 0.17 -0.55 8.53 8.38 1bsbB1 ASN 84 HA 0.01 0.14 0.47 -0.75 4.76 4.63 1bsbB1 ASN 84 HB2 0.01 -0.09 0.23 -0.04 2.88 2.99 1bsbB1 ASN 84 HB3 0.09 0.11 0.15 -0.04 2.79 3.10 1bsbB1 ASN 84 HD21 0.03 0.41 -0.05 -0.04 7.03 7.39 1bsbB1 ASN 84 HD22 0.04 0.08 -0.03 -0.04 7.74 7.79 1bsbB1 SER 85 H -0.10 0.18 0.16 -0.55 8.46 8.14 1bsbB1 SER 85 HA -0.60 0.23 0.78 -0.75 4.49 4.14 1bsbB1 SER 85 HB2 -0.29 -0.20 0.02 -0.04 3.95 3.43 1bsbB1 SER 85 HB3 -0.54 0.09 -0.07 -0.04 3.93 3.38 1bsbB1 ASP 86 H -0.01 0.11 -0.08 -0.55 8.40 7.87 1bsbB1 ASP 86 HA 0.12 0.19 0.85 -0.75 4.63 5.04 1bsbB1 ASP 86 HB2 -0.05 0.25 0.17 -0.04 2.71 3.05 1bsbB1 ASP 86 HB3 -0.00 -0.01 0.00 -0.04 2.70 2.65 1bsbB1 ARG 87 H 0.19 0.67 0.46 -0.55 8.46 9.22 1bsbB1 ARG 87 HA 0.10 0.28 1.20 -0.75 4.34 5.17 1bsbB1 ARG 87 HB2 0.03 -0.12 -0.09 -0.04 1.90 1.68 1bsbB1 ARG 87 HB3 0.12 0.05 -0.12 -0.04 1.80 1.81 1bsbB1 ARG 87 HG2 -0.12 -0.06 -0.57 -0.04 1.67 0.87 1bsbB1 ARG 87 HG3 -0.53 -0.04 -0.20 -0.04 1.67 0.86 1bsbB1 ARG 87 HD2 0.16 -0.05 -0.23 -0.04 3.22 3.07 1bsbB1 ARG 87 HD3 0.09 0.16 -0.17 -0.04 3.22 3.26 1bsbB1 ILE 88 H 0.18 0.80 0.40 -0.55 8.25 9.08 1bsbB1 ILE 88 HA 0.33 0.25 1.11 -0.75 4.18 5.11 1bsbB1 ILE 88 HB 0.24 -0.07 -0.07 -0.04 1.89 1.95 1bsbB1 ILE 88 HG12 0.29 0.10 -0.04 -0.04 1.49 1.80 1bsbB1 ILE 88 HG13 0.36 0.01 0.05 -0.04 1.21 1.60 1bsbB1 ILE 88 HG23 0.20 -0.01 -0.15 -0.04 0.93 0.93 1bsbB1 ILE 88 HD13 0.21 -0.02 -0.13 -0.04 0.88 0.90 1bsbB1 LEU 89 H 0.25 0.78 0.30 -0.55 8.37 9.15 1bsbB1 LEU 89 HA 0.10 0.27 0.97 -0.75 4.35 4.94 1bsbB1 LEU 89 HB2 -0.03 -0.06 -0.02 -0.04 1.64 1.50 1bsbB1 LEU 89 HB3 -0.14 0.04 -0.08 -0.04 1.64 1.42 1bsbB1 LEU 89 HG -0.84 -0.02 -0.19 -0.04 1.64 0.56 1bsbB1 LEU 89 HD13 -0.71 0.02 -0.16 -0.04 0.93 0.03 1bsbB1 LEU 89 HD23 0.11 -0.01 -0.45 -0.04 0.89 0.51 1bsbB1 TYR 90 H 0.04 0.71 0.32 -0.55 8.29 8.80 1bsbB1 TYR 90 HA 0.23 0.39 0.89 -0.75 4.56 5.32 1bsbB1 TYR 90 HB2 0.15 0.10 -0.00 -0.04 3.06 3.27 1bsbB1 TYR 90 HB3 0.20 -0.03 -0.19 -0.04 2.98 2.93 1bsbB1 TYR 90 HD2 -0.00 0.06 -0.33 -0.04 7.15 6.84 1bsbB1 TYR 90 HE2 0.04 0.00 -0.32 -0.04 6.85 6.54 1bsbB1 SER 91 H -0.20 0.44 0.24 -0.55 8.46 8.39 1bsbB1 SER 91 HA -0.81 0.35 1.19 -0.75 4.49 4.47 1bsbB1 SER 91 HB2 -1.22 0.01 0.17 -0.04 3.95 2.87 1bsbB1 SER 91 HB3 -2.98 0.04 -0.01 -0.04 3.93 0.93 1bsbB1 SER 92 H -0.63 0.52 0.36 -0.55 8.46 8.16 1bsbB1 SER 92 HA -0.58 0.10 0.39 -0.75 4.49 3.64 1bsbB1 SER 92 HB2 -0.28 0.10 0.14 -0.04 3.95 3.87 1bsbB1 SER 92 HB3 -0.27 0.02 0.20 -0.04 3.93 3.84 1bsbB1 ASP 93 H -0.57 -0.02 -0.34 -0.55 8.40 6.92 1bsbB1 ASP 93 HA -0.40 0.33 0.86 -0.75 4.63 4.67 1bsbB1 ASP 93 HB2 -0.08 0.04 0.24 -0.04 2.71 2.87 1bsbB1 ASP 93 HB3 -0.14 0.05 0.03 -0.04 2.70 2.59 1bsbB1 TRP 94 H -1.25 0.52 -0.32 -0.55 7.97 6.37 1bsbB1 TRP 94 HA 0.06 0.10 0.24 -0.75 4.62 4.27 1bsbB1 TRP 94 HB2 0.03 0.07 0.01 -0.04 3.23 3.30 1bsbB1 TRP 94 HB3 0.06 -0.04 0.10 -0.04 3.23 3.32 1bsbB1 TRP 94 HD1 -0.03 0.01 -0.22 -0.04 7.22 6.94 1bsbB1 TRP 94 HE1 -0.13 -0.00 0.03 -0.04 10.20 10.05 1bsbB1 TRP 94 HE3 0.08 -0.10 -0.16 -0.04 7.59 7.37 1bsbB1 TRP 94 HZ2 0.07 0.01 0.01 -0.04 7.44 7.49 1bsbB1 TRP 94 HZ3 -0.06 -0.12 -0.16 -0.04 7.13 6.75 1bsbB1 TRP 94 HH2 0.13 0.01 -0.20 -0.04 7.19 7.09 1bsbB1 LEU 95 H -0.16 -0.07 -0.17 -0.55 8.37 7.42 1bsbB1 LEU 95 HA 0.14 0.18 0.57 -0.75 4.35 4.50 1bsbB1 LEU 95 HB2 0.20 -0.09 -0.05 -0.04 1.64 1.66 1bsbB1 LEU 95 HB3 0.32 0.05 0.03 -0.04 1.64 2.00 1bsbB1 LEU 95 HG -0.18 -0.09 -0.05 -0.04 1.64 1.27 1bsbB1 LEU 95 HD13 0.37 0.01 -0.06 -0.04 0.93 1.21 1bsbB1 LEU 95 HD23 0.05 0.04 -0.07 -0.04 0.89 0.86 1bsbB1 ILE 96 H 0.17 0.32 0.22 -0.55 8.25 8.41 1bsbB1 ILE 96 HA 0.38 0.37 1.18 -0.75 4.18 5.36 1bsbB1 ILE 96 HB 0.14 -0.11 0.05 -0.04 1.89 1.93 1bsbB1 ILE 96 HG12 0.30 0.06 -0.78 -0.04 1.49 1.04 1bsbB1 ILE 96 HG13 0.21 0.12 -0.13 -0.04 1.21 1.36 1bsbB1 ILE 96 HG23 0.22 -0.01 -0.09 -0.04 0.93 1.00 1bsbB1 ILE 96 HD13 0.21 -0.02 -0.04 -0.04 0.88 0.99 1bsbB1 TYR 97 H 0.42 0.86 0.40 -0.55 8.29 9.42 1bsbB1 TYR 97 HA 0.08 0.24 0.97 -0.75 4.56 5.09 1bsbB1 TYR 97 HB2 -0.06 -0.02 -0.02 -0.04 3.06 2.91 1bsbB1 TYR 97 HB3 0.02 -0.01 -0.05 -0.04 2.98 2.90 1bsbB1 TYR 97 HD2 0.17 -0.06 -0.46 -0.04 7.15 6.76 1bsbB1 TYR 97 HE2 0.14 0.04 -0.11 -0.04 6.85 6.88 1bsbB1 LYS 98 H 0.16 0.56 0.41 -0.55 8.42 8.99 1bsbB1 LYS 98 HA 0.21 0.28 1.30 -0.75 4.32 5.36 1bsbB1 LYS 98 HB2 -0.32 0.03 0.13 -0.04 1.87 1.67 1bsbB1 LYS 98 HB3 -0.38 -0.01 0.04 -0.04 1.79 1.39 1bsbB1 LYS 98 HG2 -0.20 0.09 0.02 -0.04 1.46 1.32 1bsbB1 LYS 98 HG3 -0.24 -0.07 -0.25 -0.04 1.46 0.86 1bsbB1 LYS 98 HD2 -1.55 -0.02 -0.08 -0.04 1.69 0.01 1bsbB1 LYS 98 HD3 -0.88 -0.01 -0.07 -0.04 1.68 0.69 1bsbB1 LYS 98 HE2 -0.26 0.05 -0.07 -0.04 2.99 2.67 1bsbB1 LYS 98 HE3 -0.24 -0.02 -0.08 -0.04 2.99 2.60 1bsbB1 THR 99 H 0.18 0.68 0.45 -0.55 8.28 9.04 1bsbB1 THR 99 HA -0.08 0.33 0.96 -0.75 4.39 4.85 1bsbB1 THR 99 HB -0.49 0.14 0.03 -0.04 4.32 3.96 1bsbB1 THR 99 HG23 -0.12 0.02 0.00 -0.04 1.22 1.09 1bsbB1 THR 100 H -0.07 0.21 0.22 -0.55 8.28 8.09 1bsbB1 THR 100 HA 0.09 0.16 0.87 -0.75 4.39 4.76 1bsbB1 THR 100 HB 0.08 0.02 0.17 -0.04 4.32 4.54 1bsbB1 THR 100 HG23 0.13 0.00 -0.12 -0.04 1.22 1.19 1bsbB1 ASP 101 H -0.10 -0.04 0.10 -0.55 8.40 7.81 1bsbB1 ASP 101 HA -0.04 0.27 0.84 -0.75 4.63 4.94 1bsbB1 ASP 101 HB2 -0.04 0.10 0.18 -0.04 2.71 2.91 1bsbB1 ASP 101 HB3 -0.05 0.09 -0.14 -0.04 2.70 2.56 1bsbB1 HIS 102 H -0.04 0.55 0.06 -0.55 8.41 8.43 1bsbB1 HIS 102 HA -0.49 0.05 0.30 -0.75 4.63 3.73 1bsbB1 HIS 102 HB2 -0.04 -0.02 -0.44 -0.04 3.26 2.72 1bsbB1 HIS 102 HB3 0.03 0.05 0.17 -0.04 3.20 3.41 1bsbB1 HIS 102 HD2 -0.32 -0.01 0.02 -0.04 6.97 6.61 1bsbB1 HIS 102 HE1 0.09 -0.00 -0.07 -0.04 7.75 7.73 1bsbB1 TYR 103 H -0.37 0.02 -0.06 -0.55 8.29 7.32 1bsbB1 TYR 103 HA -0.55 -0.01 0.18 -0.75 4.56 3.42 1bsbB1 TYR 103 HB2 0.08 0.16 -0.01 -0.04 3.06 3.25 1bsbB1 TYR 103 HB3 0.27 -0.05 0.03 -0.04 2.98 3.19 1bsbB1 TYR 103 HD2 -0.06 0.13 -0.26 -0.04 7.15 6.92 1bsbB1 TYR 103 HE2 -0.16 0.02 -0.13 -0.04 6.85 6.54 1bsbB1 GLN 104 H -0.12 0.10 -0.61 -0.55 8.47 7.29 1bsbB1 GLN 104 HA -0.03 0.10 0.47 -0.75 4.36 4.15 1bsbB1 THR 105 H -0.29 -0.01 0.01 -0.55 8.28 7.43 1bsbB1 THR 105 HA -0.20 0.26 0.64 -0.75 4.39 4.33 1bsbB1 THR 105 HB -0.05 0.07 0.05 -0.04 4.32 4.35 1bsbB1 THR 105 HG23 -0.04 0.01 -0.19 -0.04 1.22 0.96 1bsbB1 PHE 106 H 0.06 0.28 0.13 -0.55 8.34 8.26 1bsbB1 PHE 106 HA 0.03 0.32 1.05 -0.75 4.62 5.27 1bsbB1 PHE 106 HB2 -0.04 0.09 -0.00 -0.04 3.15 3.16 1bsbB1 PHE 106 HB3 0.09 -0.00 -0.13 -0.04 3.06 2.98 1bsbB1 PHE 106 HD2 -0.08 0.09 -0.28 -0.04 7.28 6.96 1bsbB1 PHE 106 HE2 -0.08 -0.01 -0.21 -0.04 7.38 7.05 1bsbB1 PHE 106 HZ -0.05 -0.03 -0.13 -0.04 7.32 7.08 1bsbB1 THR 107 H 0.20 0.63 0.37 -0.55 8.28 8.93 1bsbB1 THR 107 HA 0.09 0.19 0.99 -0.75 4.39 4.91 1bsbB1 THR 107 HB -0.05 -0.07 0.05 -0.04 4.32 4.21 1bsbB1 THR 107 HG23 -0.05 0.06 -0.07 -0.04 1.22 1.12 1bsbB1 LYS 108 H -0.15 0.18 0.18 -0.55 8.42 8.08 1bsbB1 LYS 108 HA -0.94 0.13 0.70 -0.75 4.32 3.46 1bsbB1 LYS 108 HB2 -0.77 0.01 0.13 -0.04 1.87 1.20 1bsbB1 LYS 108 HB3 -0.24 -0.01 0.17 -0.04 1.79 1.67 1bsbB1 LYS 108 HG2 -0.22 -0.07 -0.01 -0.04 1.46 1.12 1bsbB1 LYS 108 HG3 -0.47 0.03 0.10 -0.04 1.46 1.09 1bsbB1 LYS 108 HD2 -0.10 -0.01 0.03 -0.04 1.69 1.56 1bsbB1 LYS 108 HD3 -0.08 -0.03 -0.03 -0.04 1.68 1.49 1bsbB1 LYS 108 HE2 -0.01 0.12 0.05 -0.04 2.99 3.10 1bsbB1 LYS 108 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 1bsbB1 ILE 109 H -0.17 0.53 0.40 -0.55 8.25 8.46 1bsbB1 ILE 109 HA -0.07 0.19 0.94 -0.75 4.18 4.49 1bsbB1 ILE 109 HB -0.03 -0.04 0.07 -0.04 1.89 1.85 1bsbB1 ILE 109 HG12 0.02 0.03 -0.25 -0.04 1.49 1.24 1bsbB1 ILE 109 HG13 0.04 0.05 -0.30 -0.04 1.21 0.96 1bsbB1 ILE 109 HG23 -0.13 0.02 -0.21 -0.04 0.93 0.56 1bsbB1 ILE 109 HD13 0.06 -0.03 -0.17 -0.04 0.88 0.70 1bsbB1 ARG 110 H -0.05 0.30 0.16 -0.55 8.46 8.31 1bsbB1 ARG 110 HA 0.01 0.29 0.67 -0.75 4.34 4.55 1bsbB1 ARG 110 HB2 0.09 -0.04 0.10 -0.04 1.90 2.01 1bsbB1 ARG 110 HB3 0.06 0.07 0.11 -0.04 1.80 2.00 1bsbB1 ARG 110 HG2 0.06 -0.08 -0.31 -0.04 1.67 1.30 1bsbB1 ARG 110 HG3 0.07 0.05 -0.09 -0.04 1.67 1.66 1bsbB1 ARG 110 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 1bsbB1 ARG 110 HD3 0.02 0.23 0.23 -0.04 3.22 3.66