============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 1 0.900 120.542 349.392 222.132 -99.200 -91.000 PHE 7 1.000 126.797 351.055 227.511 -99.200 -91.000 TRP 11 1.040 127.606 348.543 231.151 -99.200 -91.000 TRP6 11 1.020 128.411 346.388 231.744 -99.200 -91.000 TYR 14 0.840 127.966 344.307 236.521 -99.200 -91.000 PHE 15 1.000 132.250 347.112 235.846 -99.200 -91.000 TRP 23 1.040 130.882 334.135 237.541 -99.200 -91.000 TRP6 23 1.020 129.083 335.330 236.528 -99.200 -91.000 TYR 35 0.840 127.872 346.153 225.292 -99.200 -91.000 PHE 57 1.000 148.722 346.750 240.570 -99.200 -91.000 HIS 74 0.900 139.875 355.611 215.692 -99.200 -91.000 TYR 78 0.840 146.131 353.829 227.817 -99.200 -91.000 TYR 80 0.840 138.927 362.339 227.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3abkR1 HIS 5 HA -0.00 -0.03 0.21 -0.75 4.63 4.06 3abkR1 HIS 5 HB2 -0.03 -0.04 0.07 -0.04 3.26 3.23 3abkR1 HIS 5 HB3 -0.02 0.15 0.08 -0.04 3.20 3.36 3abkR1 HIS 5 HD2 -0.10 -0.00 -0.07 -0.04 6.97 6.76 3abkR1 HIS 5 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70 3abkR1 GLU 6 H 0.09 0.21 0.03 -0.55 8.60 8.37 3abkR1 GLU 6 HA 0.02 -0.03 0.40 -0.75 4.29 3.93 3abkR1 GLU 6 HB2 0.02 -0.13 0.10 -0.04 2.09 2.05 3abkR1 GLU 6 HB3 -0.05 0.33 0.34 -0.04 1.99 2.57 3abkR1 GLU 6 HG2 -0.02 0.00 -0.36 -0.04 2.34 1.92 3abkR1 GLU 6 HG3 0.12 0.01 -0.35 -0.04 2.34 2.08 3abkR1 THR 7 H 0.05 0.08 0.15 -0.55 8.28 8.01 3abkR1 THR 7 HA 0.04 0.25 0.59 -0.75 4.39 4.52 3abkR1 THR 7 HB 0.04 -0.00 0.20 -0.04 4.32 4.51 3abkR1 THR 7 HG23 0.03 0.05 0.07 -0.04 1.22 1.32 3abkR1 ASP 8 H 0.04 0.21 0.19 -0.55 8.40 8.29 3abkR1 ASP 8 HA 0.06 0.16 0.40 -0.75 4.63 4.50 3abkR1 ASP 8 HB2 0.04 -0.04 0.15 -0.04 2.71 2.82 3abkR1 ASP 8 HB3 0.06 0.04 0.03 -0.04 2.70 2.79 3abkR1 GLU 9 H 0.07 0.07 -0.15 -0.55 8.60 8.05 3abkR1 GLU 9 HA 0.10 0.10 0.37 -0.75 4.29 4.10 3abkR1 GLU 9 HB2 0.05 -0.04 0.06 -0.04 2.09 2.12 3abkR1 GLU 9 HB3 0.05 0.07 -0.01 -0.04 1.99 2.06 3abkR1 GLU 9 HG2 0.04 0.07 0.02 -0.04 2.34 2.43 3abkR1 GLU 9 HG3 0.06 0.03 0.02 -0.04 2.34 2.41 3abkR1 GLU 10 H 0.09 0.07 -0.31 -0.55 8.60 7.90 3abkR1 GLU 10 HA 0.05 0.09 0.39 -0.75 4.29 4.06 3abkR1 GLU 10 HB2 0.07 0.08 0.05 -0.04 2.09 2.25 3abkR1 GLU 10 HB3 0.03 0.07 0.07 -0.04 1.99 2.12 3abkR1 GLU 10 HG2 0.04 0.04 -0.01 -0.04 2.34 2.37 3abkR1 GLU 10 HG3 0.06 -0.14 0.09 -0.04 2.34 2.30 3abkR1 PHE 11 H 0.25 0.49 -0.11 -0.55 8.34 8.42 3abkR1 PHE 11 HA 0.09 0.06 0.47 -0.75 4.62 4.49 3abkR1 PHE 11 HB2 0.06 0.05 0.01 -0.04 3.15 3.23 3abkR1 PHE 11 HB3 0.08 0.09 0.11 -0.04 3.06 3.30 3abkR1 PHE 11 HD2 0.10 -0.00 -0.08 -0.04 7.28 7.26 3abkR1 PHE 11 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.21 3abkR1 PHE 11 HZ 0.10 0.07 -0.06 -0.04 7.32 7.39 3abkR1 ASP 12 H 0.32 0.49 -0.14 -0.55 8.40 8.52 3abkR1 ASP 12 HA 0.14 0.01 0.38 -0.75 4.63 4.41 3abkR1 ASP 12 HB2 0.15 0.10 0.12 -0.04 2.71 3.03 3abkR1 ASP 12 HB3 0.14 -0.07 -0.03 -0.04 2.70 2.70 3abkR1 ALA 13 H 0.08 0.50 -0.20 -0.55 8.40 8.23 3abkR1 ALA 13 HA 0.06 0.01 0.48 -0.75 4.34 4.14 3abkR1 ALA 13 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 3abkR1 ARG 14 H -0.03 0.62 -0.02 -0.55 8.46 8.47 3abkR1 ARG 14 HA -0.12 0.00 0.49 -0.75 4.34 3.96 3abkR1 ARG 14 HB2 -0.20 0.18 0.22 -0.04 1.90 2.05 3abkR1 ARG 14 HB3 -0.45 -0.02 -0.05 -0.04 1.80 1.24 3abkR1 ARG 14 HG2 -0.14 -0.04 0.06 -0.04 1.67 1.51 3abkR1 ARG 14 HG3 -0.08 0.03 0.05 -0.04 1.67 1.63 3abkR1 ARG 14 HD2 -0.18 -0.01 -0.01 -0.04 3.22 2.98 3abkR1 ARG 14 HD3 -0.09 -0.03 -0.02 -0.04 3.22 3.04 3abkR1 TRP 15 H 0.00 0.37 -0.32 -0.55 7.97 7.47 3abkR1 TRP 15 HA -0.19 0.06 0.49 -0.75 4.62 4.24 3abkR1 TRP 15 HB2 -0.23 0.03 0.09 -0.04 3.23 3.08 3abkR1 TRP 15 HB3 -0.02 -0.03 -0.03 -0.04 3.23 3.12 3abkR1 TRP 15 HD1 -1.50 0.09 -0.07 -0.04 7.22 5.70 3abkR1 TRP 15 HE1 -0.22 -0.01 -0.05 -0.04 10.20 9.89 3abkR1 TRP 15 HE3 -0.76 -0.04 0.03 -0.04 7.59 6.78 3abkR1 TRP 15 HZ2 0.05 0.00 -0.08 -0.04 7.44 7.38 3abkR1 TRP 15 HZ3 -0.96 -0.09 0.07 -0.04 7.13 6.11 3abkR1 TRP 15 HH2 -0.35 -0.01 0.06 -0.04 7.19 6.84 3abkR1 VAL 16 H 0.16 0.66 0.00 -0.55 8.24 8.52 3abkR1 VAL 16 HA 0.24 0.04 0.56 -0.75 4.13 4.22 3abkR1 VAL 16 HB 0.09 0.02 0.22 -0.04 2.12 2.41 3abkR1 VAL 16 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.90 3abkR1 VAL 16 HG23 0.13 0.06 -0.13 -0.04 0.95 0.98 3abkR1 THR 17 H 0.04 0.67 -0.04 -0.55 8.28 8.40 3abkR1 THR 17 HA 0.03 0.00 0.37 -0.75 4.39 4.04 3abkR1 THR 17 HB -0.05 0.10 0.10 -0.04 4.32 4.43 3abkR1 THR 17 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.02 3abkR1 TYR 18 H -0.03 0.57 -0.12 -0.55 8.29 8.16 3abkR1 TYR 18 HA -0.20 -0.05 0.47 -0.75 4.56 4.03 3abkR1 TYR 18 HB2 -0.57 0.04 0.16 -0.04 3.06 2.65 3abkR1 TYR 18 HB3 -0.47 0.08 0.20 -0.04 2.98 2.75 3abkR1 TYR 18 HD2 -0.87 0.02 -0.14 -0.04 7.15 6.13 3abkR1 TYR 18 HE2 -0.11 0.03 0.01 -0.04 6.85 6.74 3abkR1 PHE 19 H 0.20 0.63 -0.13 -0.55 8.34 8.49 3abkR1 PHE 19 HA 0.14 0.03 0.35 -0.75 4.62 4.39 3abkR1 PHE 19 HB2 0.17 0.04 0.02 -0.04 3.15 3.34 3abkR1 PHE 19 HB3 0.13 0.08 -0.40 -0.04 3.06 2.83 3abkR1 PHE 19 HD2 0.25 0.04 -0.02 -0.04 7.28 7.51 3abkR1 PHE 19 HE2 0.16 0.00 -0.01 -0.04 7.38 7.49 3abkR1 PHE 19 HZ 0.06 -0.03 -0.39 -0.04 7.32 6.92 3abkR1 ASN 20 H 0.11 0.35 -0.36 -0.55 8.53 8.09 3abkR1 ASN 20 HA 0.09 0.09 0.36 -0.75 4.76 4.55 3abkR1 ASN 20 HB2 0.05 0.05 0.08 -0.04 2.88 3.03 3abkR1 ASN 20 HB3 0.04 -0.10 0.00 -0.04 2.79 2.69 3abkR1 ASN 20 HD21 0.07 -0.08 -0.06 -0.04 7.03 6.91 3abkR1 ASN 20 HD22 0.06 -0.06 -0.14 -0.04 7.74 7.55 3abkR1 LYS 21 H -0.04 0.37 -0.27 -0.55 8.42 7.93 3abkR1 LYS 21 HA -0.03 -0.01 0.33 -0.75 4.32 3.85 3abkR1 LYS 21 HB2 -0.14 0.18 0.16 -0.04 1.87 2.02 3abkR1 LYS 21 HB3 -0.09 -0.12 0.10 -0.04 1.79 1.63 3abkR1 LYS 21 HG2 -0.05 -0.09 -0.00 -0.04 1.46 1.28 3abkR1 LYS 21 HG3 -0.07 0.01 0.04 -0.04 1.46 1.41 3abkR1 LYS 21 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.50 3abkR1 LYS 21 HD3 -0.11 0.02 -0.00 -0.04 1.68 1.54 3abkR1 LYS 21 HE2 -0.16 0.10 0.01 -0.04 2.99 2.90 3abkR1 LYS 21 HE3 -0.06 -0.06 -0.26 -0.04 2.99 2.56 3abkR1 PRO 22 HA 0.01 0.16 0.46 -0.51 4.44 4.57 3abkR1 PRO 22 HB2 0.00 -0.06 0.11 -0.04 2.28 2.29 3abkR1 PRO 22 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 3abkR1 PRO 22 HG2 -0.00 -0.04 0.11 -0.04 2.03 2.06 3abkR1 PRO 22 HG3 0.01 0.08 0.14 -0.04 2.03 2.21 3abkR1 PRO 22 HD2 -0.01 -0.03 0.21 -0.04 3.68 3.81 3abkR1 PRO 22 HD3 -0.00 0.17 0.19 -0.04 3.65 3.96 3abkR1 ASP 23 H -0.01 0.01 -0.25 -0.55 8.40 7.60 3abkR1 ASP 23 HA 0.01 0.26 0.64 -0.75 4.63 4.79 3abkR1 ASP 23 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 3abkR1 ASP 23 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.65 3abkR1 ILE 24 H -0.01 0.49 -0.44 -0.55 8.25 7.74 3abkR1 ILE 24 HA -0.04 -0.14 0.42 -0.75 4.18 3.67 3abkR1 ILE 24 HB -0.05 0.08 0.07 -0.04 1.89 1.96 3abkR1 ILE 24 HG12 0.10 0.09 -0.26 -0.04 1.49 1.37 3abkR1 ILE 24 HG13 -0.03 -0.22 -0.04 -0.04 1.21 0.89 3abkR1 ILE 24 HG23 0.07 0.05 -0.08 -0.04 0.93 0.93 3abkR1 ILE 24 HD13 0.09 0.05 -0.14 -0.04 0.88 0.84 3abkR1 ASP 25 H 0.06 -0.07 0.17 -0.55 8.40 8.01 3abkR1 ASP 25 HA 0.07 0.36 0.85 -0.75 4.63 5.15 3abkR1 ASP 25 HB2 0.08 -0.08 0.21 -0.04 2.71 2.88 3abkR1 ASP 25 HB3 0.05 0.17 0.10 -0.04 2.70 2.98 3abkR1 ALA 26 H 0.11 0.17 0.17 -0.55 8.40 8.30 3abkR1 ALA 26 HA 0.10 0.18 0.35 -0.75 4.34 4.21 3abkR1 ALA 26 HB3 0.09 0.02 0.13 -0.04 1.41 1.62 3abkR1 TRP 27 H 0.31 0.13 0.04 -0.55 7.97 7.90 3abkR1 TRP 27 HA 0.05 0.07 0.49 -0.75 4.62 4.48 3abkR1 TRP 27 HB2 0.03 0.03 0.14 -0.04 3.23 3.39 3abkR1 TRP 27 HB3 0.03 -0.03 0.06 -0.04 3.23 3.26 3abkR1 TRP 27 HD1 0.03 0.01 0.03 -0.04 7.22 7.25 3abkR1 TRP 27 HE1 0.03 0.03 -0.00 -0.04 10.20 10.21 3abkR1 TRP 27 HE3 0.06 -0.00 -0.37 -0.04 7.59 7.23 3abkR1 TRP 27 HZ2 0.03 0.03 -0.02 -0.04 7.44 7.44 3abkR1 TRP 27 HZ3 0.08 0.04 -0.07 -0.04 7.13 7.13 3abkR1 TRP 27 HH2 0.05 0.04 -0.04 -0.04 7.19 7.20 3abkR1 GLU 28 H 0.42 0.07 -0.35 -0.55 8.60 8.19 3abkR1 GLU 28 HA 0.42 0.02 0.39 -0.75 4.29 4.37 3abkR1 GLU 28 HB2 0.14 0.08 0.03 -0.04 2.09 2.31 3abkR1 GLU 28 HB3 0.04 0.08 -0.01 -0.04 1.99 2.06 3abkR1 GLU 28 HG2 0.38 0.03 0.02 -0.04 2.34 2.73 3abkR1 GLU 28 HG3 0.38 -0.12 0.02 -0.04 2.34 2.59 3abkR1 LEU 29 H 0.17 0.38 -0.35 -0.55 8.37 8.02 3abkR1 LEU 29 HA 0.42 0.09 0.48 -0.75 4.35 4.60 3abkR1 LEU 29 HB2 0.16 0.12 -0.02 -0.04 1.64 1.85 3abkR1 LEU 29 HB3 0.11 0.07 0.18 -0.04 1.64 1.96 3abkR1 LEU 29 HG 0.09 -0.05 -0.45 -0.04 1.64 1.19 3abkR1 LEU 29 HD13 0.06 -0.00 -0.05 -0.04 0.93 0.90 3abkR1 LEU 29 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 3abkR1 ARG 30 H 0.02 0.56 0.06 -0.55 8.46 8.54 3abkR1 ARG 30 HA -0.02 0.03 0.53 -0.75 4.34 4.13 3abkR1 ARG 30 HB2 -0.26 0.03 0.16 -0.04 1.90 1.79 3abkR1 ARG 30 HB3 -0.14 -0.02 0.05 -0.04 1.80 1.65 3abkR1 ARG 30 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.59 3abkR1 ARG 30 HG3 -0.03 0.13 0.01 -0.04 1.67 1.74 3abkR1 ARG 30 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.12 3abkR1 ARG 30 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.12 3abkR1 LYS 31 H -0.37 0.85 0.08 -0.55 8.42 8.43 3abkR1 LYS 31 HA -0.33 -0.01 0.28 -0.75 4.32 3.50 3abkR1 LYS 31 HB2 -1.42 0.01 0.05 -0.04 1.87 0.47 3abkR1 LYS 31 HB3 -0.10 0.05 0.08 -0.04 1.79 1.78 3abkR1 LYS 31 HG2 -0.10 -0.03 -0.04 -0.04 1.46 1.25 3abkR1 LYS 31 HG3 0.06 0.03 -0.14 -0.04 1.46 1.37 3abkR1 LYS 31 HD2 -0.13 -0.05 0.15 -0.04 1.69 1.62 3abkR1 LYS 31 HD3 -0.22 -0.01 0.00 -0.04 1.68 1.41 3abkR1 LYS 31 HE2 0.05 0.01 -0.05 -0.04 2.99 2.96 3abkR1 LYS 31 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 3abkR1 GLY 32 H 0.23 0.49 -0.40 -0.55 8.43 8.20 3abkR1 GLY 32 HA2 0.09 -0.02 0.41 -0.51 4.01 3.99 3abkR1 GLY 32 HA3 0.20 0.13 0.28 -0.51 4.01 4.11 3abkR1 MET 33 H 0.20 0.51 -0.11 -0.55 8.47 8.52 3abkR1 MET 33 HA 0.04 0.04 0.57 -0.75 4.52 4.42 3abkR1 MET 33 HB2 0.01 0.09 0.16 -0.04 2.15 2.37 3abkR1 MET 33 HB3 -0.05 -0.05 -0.08 -0.04 2.03 1.81 3abkR1 MET 33 HG2 -0.01 0.12 0.03 -0.04 2.63 2.73 3abkR1 MET 33 HG3 -0.09 -0.05 -0.02 -0.04 2.56 2.36 3abkR1 MET 33 HE3 -0.11 -0.01 0.00 -0.04 2.10 1.94 3abkR1 ASN 34 H -0.04 0.77 -0.04 -0.55 8.53 8.66 3abkR1 ASN 34 HA -0.09 0.03 0.35 -0.75 4.76 4.30 3abkR1 ASN 34 HB2 -0.11 0.07 0.02 -0.04 2.88 2.82 3abkR1 ASN 34 HB3 -0.09 -0.03 -0.02 -0.04 2.79 2.61 3abkR1 ASN 34 HD21 -0.10 -0.06 -0.05 -0.04 7.03 6.79 3abkR1 ASN 34 HD22 -0.14 -0.03 -0.13 -0.04 7.74 7.39 3abkR1 THR 35 H -0.05 0.44 -0.26 -0.55 8.28 7.86 3abkR1 THR 35 HA -0.11 0.05 0.54 -0.75 4.39 4.11 3abkR1 THR 35 HB 0.18 0.07 0.12 -0.04 4.32 4.66 3abkR1 THR 35 HG23 0.13 -0.03 -0.15 -0.04 1.22 1.13 3abkR1 LEU 36 H -0.32 0.57 -0.08 -0.55 8.37 8.00 3abkR1 LEU 36 HA -0.71 -0.04 0.42 -0.75 4.35 3.27 3abkR1 LEU 36 HB2 -1.62 -0.00 0.16 -0.04 1.64 0.13 3abkR1 LEU 36 HB3 -0.44 0.10 0.23 -0.04 1.64 1.49 3abkR1 LEU 36 HG -0.29 0.06 -0.20 -0.04 1.64 1.17 3abkR1 LEU 36 HD13 -0.67 -0.04 0.00 -0.04 0.93 0.18 3abkR1 LEU 36 HD23 -0.24 -0.03 -0.05 -0.04 0.89 0.53 3abkR1 VAL 37 H -0.22 0.46 -0.29 -0.55 8.24 7.64 3abkR1 VAL 37 HA -0.13 0.11 0.41 -0.75 4.13 3.77 3abkR1 VAL 37 HB -0.09 -0.03 0.13 -0.04 2.12 2.10 3abkR1 VAL 37 HG13 -0.11 0.04 0.02 -0.04 0.97 0.88 3abkR1 VAL 37 HG23 -0.10 0.01 -0.05 -0.04 0.95 0.77 3abkR1 GLY 38 H -0.33 0.36 -0.65 -0.55 8.43 7.26 3abkR1 GLY 38 HA2 -0.10 0.02 0.60 -0.51 4.01 4.01 3abkR1 GLY 38 HA3 -0.20 -0.02 0.30 -0.51 4.01 3.58 3abkR1 TYR 39 H -0.50 0.33 -0.11 -0.55 8.29 7.45 3abkR1 TYR 39 HA -0.00 0.02 0.44 -0.75 4.56 4.26 3abkR1 TYR 39 HB2 -0.02 0.08 -0.05 -0.04 3.06 3.02 3abkR1 TYR 39 HB3 -0.06 -0.11 -0.05 -0.04 2.98 2.72 3abkR1 TYR 39 HD2 0.15 0.01 -0.05 -0.04 7.15 7.22 3abkR1 TYR 39 HE2 0.31 -0.04 -0.06 -0.04 6.85 7.02 3abkR1 ASP 40 H 0.08 0.08 0.06 -0.55 8.40 8.06 3abkR1 ASP 40 HA 0.02 0.19 0.47 -0.75 4.63 4.56 3abkR1 ASP 40 HB2 0.01 0.02 0.11 -0.04 2.71 2.80 3abkR1 ASP 40 HB3 -0.02 -0.07 0.23 -0.04 2.70 2.80 3abkR1 LEU 41 H 0.03 0.78 -0.05 -0.55 8.37 8.58 3abkR1 LEU 41 HA -0.02 0.01 0.22 -0.75 4.35 3.81 3abkR1 LEU 41 HB2 -0.02 -0.01 -0.03 -0.04 1.64 1.54 3abkR1 LEU 41 HB3 -0.08 0.08 0.11 -0.04 1.64 1.71 3abkR1 LEU 41 HG 0.05 0.03 -0.35 -0.04 1.64 1.33 3abkR1 LEU 41 HD13 0.14 -0.01 -0.38 -0.04 0.93 0.64 3abkR1 LEU 41 HD23 -0.42 -0.01 -0.17 -0.04 0.89 0.24 3abkR1 VAL 42 H 0.00 0.10 0.05 -0.55 8.24 7.84 3abkR1 VAL 42 HA 0.01 0.24 0.72 -0.75 4.13 4.35 3abkR1 VAL 42 HB 0.03 -0.10 0.08 -0.04 2.12 2.09 3abkR1 VAL 42 HG13 0.06 0.04 -0.09 -0.04 0.97 0.93 3abkR1 VAL 42 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 3abkR1 PRO 43 HA 0.09 -0.02 0.26 -0.51 4.44 4.26 3abkR1 PRO 43 HB2 0.00 -0.01 -0.05 -0.04 2.28 2.18 3abkR1 PRO 43 HB3 -0.00 -0.03 0.00 -0.04 2.02 1.95 3abkR1 PRO 43 HG2 -0.08 0.03 -0.04 -0.04 2.03 1.90 3abkR1 PRO 43 HG3 -0.06 0.10 -0.07 -0.04 2.03 1.95 3abkR1 PRO 43 HD2 -0.00 0.06 0.10 -0.04 3.68 3.79 3abkR1 PRO 43 HD3 -0.01 0.31 0.13 -0.04 3.65 4.03 3abkR1 GLU 44 H 0.12 0.05 0.14 -0.55 8.60 8.37 3abkR1 GLU 44 HA 0.10 0.19 0.48 -0.75 4.29 4.31 3abkR1 GLU 44 HB2 0.12 -0.08 0.11 -0.04 2.09 2.20 3abkR1 GLU 44 HB3 0.10 -0.10 0.02 -0.04 1.99 1.97 3abkR1 GLU 44 HG2 0.11 0.10 0.10 -0.04 2.34 2.60 3abkR1 GLU 44 HG3 0.13 -0.02 0.06 -0.04 2.34 2.48 3abkR1 PRO 45 HA 0.01 0.09 0.49 -0.51 4.44 4.52 3abkR1 PRO 45 HB2 -0.00 -0.00 0.08 -0.04 2.28 2.31 3abkR1 PRO 45 HB3 -0.06 0.11 0.02 -0.04 2.02 2.06 3abkR1 PRO 45 HG2 -0.07 0.06 0.08 -0.04 2.03 2.06 3abkR1 PRO 45 HG3 -0.03 0.08 0.10 -0.04 2.03 2.15 3abkR1 PRO 45 HD2 0.14 0.05 0.20 -0.04 3.68 4.02 3abkR1 PRO 45 HD3 0.17 0.20 0.18 -0.04 3.65 4.16 3abkR1 LYS 46 H 0.06 0.12 -0.20 -0.55 8.42 7.84 3abkR1 LYS 46 HA 0.04 0.09 0.23 -0.75 4.32 3.93 3abkR1 LYS 46 HB2 0.07 0.05 0.05 -0.04 1.87 2.00 3abkR1 LYS 46 HB3 0.06 0.02 0.07 -0.04 1.79 1.89 3abkR1 LYS 46 HG2 0.09 -0.09 -0.02 -0.04 1.46 1.40 3abkR1 LYS 46 HG3 0.10 0.06 -0.17 -0.04 1.46 1.42 3abkR1 LYS 46 HD2 0.09 0.01 -0.11 -0.04 1.69 1.64 3abkR1 LYS 46 HD3 0.07 0.04 -0.04 -0.04 1.68 1.71 3abkR1 LYS 46 HE2 0.08 -0.02 -0.00 -0.04 2.99 3.01 3abkR1 LYS 46 HE3 0.09 -0.02 -0.02 -0.04 2.99 2.99 3abkR1 ILE 47 H 0.09 0.26 -0.40 -0.55 8.25 7.65 3abkR1 ILE 47 HA 0.20 0.11 0.47 -0.75 4.18 4.21 3abkR1 ILE 47 HB 0.08 0.08 0.01 -0.04 1.89 2.02 3abkR1 ILE 47 HG12 0.20 0.09 -0.02 -0.04 1.49 1.72 3abkR1 ILE 47 HG13 0.14 -0.13 -0.00 -0.04 1.21 1.18 3abkR1 ILE 47 HG23 0.24 0.02 -0.17 -0.04 0.93 0.98 3abkR1 ILE 47 HD13 0.12 -0.03 0.01 -0.04 0.88 0.93 3abkR1 ILE 48 H 0.02 0.44 -0.08 -0.55 8.25 8.08 3abkR1 ILE 48 HA -0.11 0.03 0.36 -0.75 4.18 3.70 3abkR1 ILE 48 HB -0.02 0.05 0.07 -0.04 1.89 1.94 3abkR1 ILE 48 HG12 0.01 0.21 -0.20 -0.04 1.49 1.47 3abkR1 ILE 48 HG13 0.00 0.01 -0.13 -0.04 1.21 1.05 3abkR1 ILE 48 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.69 3abkR1 ILE 48 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 3abkR1 ASP 49 H -0.00 0.86 -0.04 -0.55 8.40 8.67 3abkR1 ASP 49 HA -0.02 -0.01 0.40 -0.75 4.63 4.25 3abkR1 ASP 49 HB2 0.00 0.03 0.01 -0.04 2.71 2.72 3abkR1 ASP 49 HB3 0.03 0.12 0.06 -0.04 2.70 2.86 3abkR1 ALA 50 H 0.05 0.36 -0.37 -0.55 8.40 7.90 3abkR1 ALA 50 HA 0.07 0.00 0.22 -0.75 4.34 3.88 3abkR1 ALA 50 HB3 0.20 0.03 0.10 -0.04 1.41 1.70 3abkR1 ALA 51 H -0.15 0.62 -0.06 -0.55 8.40 8.26 3abkR1 ALA 51 HA -0.66 0.04 0.48 -0.75 4.34 3.44 3abkR1 ALA 51 HB3 -0.70 0.01 0.07 -0.04 1.41 0.74 3abkR1 LEU 52 H -0.12 0.81 -0.08 -0.55 8.37 8.43 3abkR1 LEU 52 HA -0.09 -0.04 0.51 -0.75 4.35 3.98 3abkR1 LEU 52 HB2 -0.04 0.15 0.14 -0.04 1.64 1.85 3abkR1 LEU 52 HB3 -0.04 -0.07 -0.01 -0.04 1.64 1.47 3abkR1 LEU 52 HG -0.09 0.32 0.03 -0.04 1.64 1.86 3abkR1 LEU 52 HD13 -0.05 -0.04 -0.13 -0.04 0.93 0.67 3abkR1 LEU 52 HD23 -0.09 -0.04 -0.00 -0.04 0.89 0.71 3abkR1 ARG 53 H -0.01 0.65 -0.02 -0.55 8.46 8.52 3abkR1 ARG 53 HA 0.01 -0.01 0.60 -0.75 4.34 4.19 3abkR1 ARG 53 HB2 0.03 0.12 0.09 -0.04 1.90 2.10 3abkR1 ARG 53 HB3 0.03 -0.03 0.08 -0.04 1.80 1.84 3abkR1 ARG 53 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 3abkR1 ARG 53 HG3 0.00 0.10 0.06 -0.04 1.67 1.80 3abkR1 ARG 53 HD2 0.02 0.00 -0.13 -0.04 3.22 3.07 3abkR1 ARG 53 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 3abkR1 ALA 54 H 0.02 0.46 -0.32 -0.55 8.40 8.01 3abkR1 ALA 54 HA 0.05 0.10 0.69 -0.75 4.34 4.43 3abkR1 ALA 54 HB3 0.11 0.11 0.11 -0.04 1.41 1.70 3abkR1 CYS 55 H -0.02 0.44 -0.12 -0.55 8.50 8.25 3abkR1 CYS 55 HA 0.01 0.00 0.44 -0.75 4.58 4.28 3abkR1 CYS 55 HB2 -0.04 0.18 0.17 -0.04 2.97 3.24 3abkR1 CYS 55 HB3 -0.02 0.12 0.03 -0.04 2.97 3.05 3abkR1 ARG 56 H 0.01 0.42 -0.26 -0.55 8.46 8.08 3abkR1 ARG 56 HA 0.04 -0.01 0.48 -0.75 4.34 4.10 3abkR1 ARG 56 HB2 0.03 0.00 0.10 -0.04 1.90 1.99 3abkR1 ARG 56 HB3 0.02 0.19 0.22 -0.04 1.80 2.18 3abkR1 ARG 56 HG2 0.02 -0.01 0.02 -0.04 1.67 1.66 3abkR1 ARG 56 HG3 0.03 0.01 -0.14 -0.04 1.67 1.53 3abkR1 ARG 56 HD2 0.05 0.03 0.03 -0.04 3.22 3.28 3abkR1 ARG 56 HD3 0.03 0.02 0.02 -0.04 3.22 3.24 3abkR1 ARG 57 H 0.03 0.67 0.02 -0.55 8.46 8.63 3abkR1 ARG 57 HA 0.03 -0.04 0.25 -0.75 4.34 3.82 3abkR1 ARG 57 HB2 0.04 0.10 0.20 -0.04 1.90 2.19 3abkR1 ARG 57 HB3 0.03 0.01 0.16 -0.04 1.80 1.95 3abkR1 ARG 57 HG2 0.02 -0.14 0.11 -0.04 1.67 1.62 3abkR1 ARG 57 HG3 0.03 0.32 0.20 -0.04 1.67 2.18 3abkR1 ARG 57 HD2 0.02 -0.03 0.14 -0.04 3.22 3.31 3abkR1 ARG 57 HD3 0.03 -0.12 0.06 -0.04 3.22 3.15 3abkR1 LEU 58 H 0.04 0.21 -0.91 -0.55 8.37 7.15 3abkR1 LEU 58 HA 0.04 0.13 0.78 -0.75 4.35 4.54 3abkR1 LEU 58 HB2 0.04 0.03 0.05 -0.04 1.64 1.73 3abkR1 LEU 58 HB3 0.05 -0.18 0.11 -0.04 1.64 1.58 3abkR1 LEU 58 HG 0.05 0.10 -0.19 -0.04 1.64 1.56 3abkR1 LEU 58 HD13 0.08 0.03 -0.27 -0.04 0.93 0.72 3abkR1 LEU 58 HD23 0.06 -0.03 -0.01 -0.04 0.89 0.87 3abkR1 ASN 59 H 0.04 1.06 -0.22 -0.55 8.53 8.86 3abkR1 ASN 59 HA 0.05 0.01 0.38 -0.75 4.76 4.44 3abkR1 ASN 59 HB2 0.03 0.04 0.05 -0.04 2.88 2.96 3abkR1 ASN 59 HB3 0.03 -0.11 0.20 -0.04 2.79 2.87 3abkR1 ASN 59 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 3abkR1 ASN 59 HD22 0.02 -0.05 -0.07 -0.04 7.74 7.60 3abkR1 ASP 60 H 0.05 0.90 -0.07 -0.55 8.40 8.73 3abkR1 ASP 60 HA 0.06 0.10 0.89 -0.75 4.63 4.93 3abkR1 ASP 60 HB2 0.03 0.21 -0.09 -0.04 2.71 2.83 3abkR1 ASP 60 HB3 0.02 -0.01 0.16 -0.04 2.70 2.83 3abkR1 PHE 61 H 0.19 0.25 0.05 -0.55 8.34 8.27 3abkR1 PHE 61 HA -0.00 0.17 0.42 -0.75 4.62 4.45 3abkR1 PHE 61 HB2 -0.00 0.11 0.03 -0.04 3.15 3.25 3abkR1 PHE 61 HB3 0.00 -0.01 0.10 -0.04 3.06 3.11 3abkR1 PHE 61 HD2 -0.00 0.03 -0.11 -0.04 7.28 7.16 3abkR1 PHE 61 HE2 -0.00 -0.04 0.05 -0.04 7.38 7.35 3abkR1 PHE 61 HZ 0.00 0.00 0.02 -0.04 7.32 7.30 3abkR1 ALA 62 H 0.11 0.14 -0.02 -0.55 8.40 8.08 3abkR1 ALA 62 HA -0.12 0.11 0.41 -0.75 4.34 3.98 3abkR1 ALA 62 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 3abkR1 SER 63 H -0.05 0.14 -0.33 -0.55 8.46 7.68 3abkR1 SER 63 HA -0.07 0.03 0.17 -0.75 4.49 3.86 3abkR1 SER 63 HB2 -0.04 0.13 0.04 -0.04 3.95 4.04 3abkR1 SER 63 HB3 -0.05 0.03 -0.03 -0.04 3.93 3.84 3abkR1 ALA 64 H -0.16 0.26 -0.46 -0.55 8.40 7.49 3abkR1 ALA 64 HA -0.13 0.02 0.37 -0.75 4.34 3.84 3abkR1 ALA 64 HB3 -0.19 0.06 0.09 -0.04 1.41 1.33 3abkR1 VAL 65 H -0.38 0.43 -0.15 -0.55 8.24 7.59 3abkR1 VAL 65 HA -0.18 0.04 0.48 -0.75 4.13 3.72 3abkR1 VAL 65 HB -0.25 0.11 0.18 -0.04 2.12 2.12 3abkR1 VAL 65 HG13 -0.07 -0.03 -0.13 -0.04 0.97 0.71 3abkR1 VAL 65 HG23 -0.64 0.09 0.02 -0.04 0.95 0.39 3abkR1 ARG 66 H -0.13 0.65 -0.04 -0.55 8.46 8.39 3abkR1 ARG 66 HA -0.07 -0.01 0.45 -0.75 4.34 3.96 3abkR1 ARG 66 HB2 -0.07 0.03 0.05 -0.04 1.90 1.86 3abkR1 ARG 66 HB3 -0.07 0.11 0.08 -0.04 1.80 1.87 3abkR1 ARG 66 HG2 -0.05 -0.01 -0.04 -0.04 1.67 1.52 3abkR1 ARG 66 HG3 -0.06 -0.02 -0.07 -0.04 1.67 1.48 3abkR1 ARG 66 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 3abkR1 ARG 66 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.12 3abkR1 ILE 67 H -0.10 0.71 -0.13 -0.55 8.25 8.18 3abkR1 ILE 67 HA -0.08 -0.00 0.45 -0.75 4.18 3.79 3abkR1 ILE 67 HB -0.11 0.14 0.12 -0.04 1.89 2.00 3abkR1 ILE 67 HG12 -0.12 -0.05 -0.00 -0.04 1.49 1.27 3abkR1 ILE 67 HG13 -0.10 0.19 0.05 -0.04 1.21 1.31 3abkR1 ILE 67 HG23 -0.13 -0.02 -0.10 -0.04 0.93 0.65 3abkR1 ILE 67 HD13 -0.17 -0.02 -0.15 -0.04 0.88 0.49 3abkR1 LEU 68 H -0.06 0.44 -0.20 -0.55 8.37 8.00 3abkR1 LEU 68 HA 0.06 -0.02 0.29 -0.75 4.35 3.94 3abkR1 LEU 68 HB2 -0.00 0.22 0.18 -0.04 1.64 2.00 3abkR1 LEU 68 HB3 0.15 -0.12 0.00 -0.04 1.64 1.64 3abkR1 LEU 68 HG -0.05 0.24 0.07 -0.04 1.64 1.87 3abkR1 LEU 68 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 3abkR1 LEU 68 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 3abkR1 GLU 69 H -0.05 0.44 -0.26 -0.55 8.60 8.18 3abkR1 GLU 69 HA -0.14 -0.04 0.42 -0.75 4.29 3.77 3abkR1 GLU 69 HB2 -0.07 0.23 0.20 -0.04 2.09 2.41 3abkR1 GLU 69 HB3 -0.08 -0.04 -0.05 -0.04 1.99 1.79 3abkR1 GLU 69 HG2 -0.07 -0.06 -0.01 -0.04 2.34 2.15 3abkR1 GLU 69 HG3 -0.05 0.09 0.02 -0.04 2.34 2.36 3abkR1 VAL 70 H -0.06 0.62 -0.07 -0.55 8.24 8.18 3abkR1 VAL 70 HA -0.06 0.02 0.42 -0.75 4.13 3.75 3abkR1 VAL 70 HB -0.06 0.06 0.10 -0.04 2.12 2.17 3abkR1 VAL 70 HG13 -0.07 0.05 0.01 -0.04 0.97 0.93 3abkR1 VAL 70 HG23 -0.06 -0.01 0.03 -0.04 0.95 0.88 3abkR1 VAL 71 H -0.02 0.61 -0.10 -0.55 8.24 8.17 3abkR1 VAL 71 HA 0.00 0.03 0.43 -0.75 4.13 3.84 3abkR1 VAL 71 HB 0.12 0.15 0.11 -0.04 2.12 2.46 3abkR1 VAL 71 HG13 0.13 -0.03 -0.17 -0.04 0.97 0.86 3abkR1 VAL 71 HG23 0.00 0.04 -0.00 -0.04 0.95 0.95 3abkR1 LYS 72 H -0.13 0.41 -0.23 -0.55 8.42 7.91 3abkR1 LYS 72 HA -0.12 -0.07 0.35 -0.75 4.32 3.73 3abkR1 LYS 72 HB2 -1.07 -0.02 0.13 -0.04 1.87 0.87 3abkR1 LYS 72 HB3 -0.34 0.20 0.12 -0.04 1.79 1.73 3abkR1 LYS 72 HG2 -0.25 0.05 -0.15 -0.04 1.46 1.07 3abkR1 LYS 72 HG3 -0.39 -0.07 0.04 -0.04 1.46 1.01 3abkR1 LYS 72 HD2 -1.09 -0.07 -0.01 -0.04 1.69 0.47 3abkR1 LYS 72 HD3 -0.42 0.01 -0.02 -0.04 1.68 1.21 3abkR1 LYS 72 HE2 -0.14 0.05 -0.03 -0.04 2.99 2.82 3abkR1 LYS 72 HE3 -0.12 -0.01 -0.01 -0.04 2.99 2.81 3abkR1 ASP 73 H -0.10 0.38 -0.35 -0.55 8.40 7.78 3abkR1 ASP 73 HA -0.07 -0.00 0.33 -0.75 4.63 4.14 3abkR1 ASP 73 HB2 -0.08 0.06 0.12 -0.04 2.71 2.77 3abkR1 ASP 73 HB3 -0.06 0.07 0.22 -0.04 2.70 2.89 3abkR1 LYS 74 H -0.03 0.78 0.02 -0.55 8.42 8.64 3abkR1 LYS 74 HA -0.02 0.01 0.26 -0.75 4.32 3.82 3abkR1 LYS 74 HB2 -0.01 0.05 0.16 -0.04 1.87 2.04 3abkR1 LYS 74 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.79 3abkR1 LYS 74 HG2 -0.04 -0.02 0.06 -0.04 1.46 1.42 3abkR1 LYS 74 HG3 -0.04 -0.04 0.08 -0.04 1.46 1.42 3abkR1 LYS 74 HD2 -0.03 -0.09 0.07 -0.04 1.69 1.60 3abkR1 LYS 74 HD3 -0.05 0.04 0.12 -0.04 1.68 1.75 3abkR1 LYS 74 HE2 -0.03 0.05 0.15 -0.04 2.99 3.12 3abkR1 LYS 74 HE3 -0.01 -0.13 0.09 -0.04 2.99 2.89 3abkR1 ALA 75 H 0.00 0.32 -0.88 -0.55 8.40 7.29 3abkR1 ALA 75 HA 0.07 0.02 0.41 -0.75 4.34 4.09 3abkR1 ALA 75 HB3 0.08 0.04 0.07 -0.04 1.41 1.55 3abkR1 GLY 76 H -0.00 0.63 -0.19 -0.55 8.43 8.32 3abkR1 GLY 76 HA2 -0.03 0.03 0.33 -0.51 4.01 3.83 3abkR1 GLY 76 HA3 -0.01 0.02 0.37 -0.51 4.01 3.88 3abkR1 PRO 77 HA -0.10 0.14 0.47 -0.51 4.44 4.44 3abkR1 PRO 77 HB2 -0.20 -0.04 0.14 -0.04 2.28 2.14 3abkR1 PRO 77 HB3 -0.12 0.01 0.10 -0.04 2.02 1.96 3abkR1 PRO 77 HG2 -0.69 0.01 -0.04 -0.04 2.03 1.26 3abkR1 PRO 77 HG3 -0.20 0.01 0.07 -0.04 2.03 1.86 3abkR1 PRO 77 HD2 -0.19 0.20 0.22 -0.04 3.68 3.87 3abkR1 PRO 77 HD3 -0.10 0.07 0.21 -0.04 3.65 3.79 3abkR1 HIS 78 H -0.08 0.74 -0.35 -0.55 8.41 8.18 3abkR1 HIS 78 HA 0.00 0.01 0.71 -0.75 4.63 4.59 3abkR1 HIS 78 HB2 0.00 0.16 0.25 -0.04 3.26 3.63 3abkR1 HIS 78 HB3 0.00 -0.13 0.14 -0.04 3.20 3.16 3abkR1 HIS 78 HD2 -0.01 0.19 0.06 -0.04 6.97 7.17 3abkR1 HIS 78 HE1 -0.01 -0.02 -0.00 -0.04 7.75 7.67 3abkR1 LYS 79 H 0.02 0.39 0.16 -0.55 8.42 8.43 3abkR1 LYS 79 HA 0.04 0.13 0.21 -0.75 4.32 3.95 3abkR1 LYS 79 HB2 0.04 -0.05 -0.04 -0.04 1.87 1.78 3abkR1 LYS 79 HB3 0.04 -0.02 0.01 -0.04 1.79 1.78 3abkR1 LYS 79 HG2 -0.00 0.09 0.14 -0.04 1.46 1.65 3abkR1 LYS 79 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 3abkR1 LYS 79 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 3abkR1 LYS 79 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 3abkR1 LYS 79 HE2 -0.05 0.19 0.12 -0.04 2.99 3.21 3abkR1 LYS 79 HE3 -0.02 -0.05 0.06 -0.04 2.99 2.94 3abkR1 GLU 80 H 0.07 0.10 -0.26 -0.55 8.60 7.96 3abkR1 GLU 80 HA 0.07 0.17 0.63 -0.75 4.29 4.41 3abkR1 GLU 80 HB2 0.04 0.01 0.07 -0.04 2.09 2.16 3abkR1 GLU 80 HB3 0.04 0.02 0.06 -0.04 1.99 2.08 3abkR1 GLU 80 HG2 0.04 0.03 -0.02 -0.04 2.34 2.35 3abkR1 GLU 80 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 3abkR1 ILE 81 H 0.10 0.41 -0.27 -0.55 8.25 7.94 3abkR1 ILE 81 HA 0.09 0.03 0.43 -0.75 4.18 3.98 3abkR1 ILE 81 HB 0.11 0.21 0.16 -0.04 1.89 2.32 3abkR1 ILE 81 HG12 0.00 -0.04 0.01 -0.04 1.49 1.42 3abkR1 ILE 81 HG13 0.06 -0.12 0.01 -0.04 1.21 1.12 3abkR1 ILE 81 HG23 0.10 -0.00 -0.11 -0.04 0.93 0.88 3abkR1 ILE 81 HD13 0.01 0.03 0.06 -0.04 0.88 0.93 3abkR1 TYR 82 H 0.22 0.25 -0.13 -0.55 8.29 8.08 3abkR1 TYR 82 HA 0.04 0.05 0.18 -0.75 4.56 4.07 3abkR1 TYR 82 HB2 0.02 0.09 0.08 -0.04 3.06 3.21 3abkR1 TYR 82 HB3 0.02 0.11 0.09 -0.04 2.98 3.16 3abkR1 TYR 82 HD2 0.00 0.03 -0.07 -0.04 7.15 7.07 3abkR1 TYR 82 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 3abkR1 PRO 83 HA -0.15 0.01 0.47 -0.51 4.44 4.25 3abkR1 PRO 83 HB2 0.05 0.07 -0.00 -0.04 2.28 2.36 3abkR1 PRO 83 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 3abkR1 PRO 83 HG2 0.07 0.05 0.09 -0.04 2.03 2.20 3abkR1 PRO 83 HG3 0.08 0.01 0.07 -0.04 2.03 2.15 3abkR1 PRO 83 HD2 0.12 0.02 -0.41 -0.04 3.68 3.37 3abkR1 PRO 83 HD3 0.21 0.13 0.11 -0.04 3.65 4.06 3abkR1 TYR 84 H 0.15 0.48 -0.28 -0.55 8.29 8.09 3abkR1 TYR 84 HA -0.03 0.00 0.47 -0.75 4.56 4.24 3abkR1 TYR 84 HB2 -0.01 -0.01 0.13 -0.04 3.06 3.12 3abkR1 TYR 84 HB3 -0.00 0.23 0.21 -0.04 2.98 3.37 3abkR1 TYR 84 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.10 3abkR1 TYR 84 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.79 3abkR1 VAL 85 H 0.07 0.64 -0.01 -0.55 8.24 8.40 3abkR1 VAL 85 HA -0.16 -0.02 0.36 -0.75 4.13 3.56 3abkR1 VAL 85 HB -0.00 0.06 0.07 -0.04 2.12 2.21 3abkR1 VAL 85 HG13 -0.03 -0.03 -0.12 -0.04 0.97 0.75 3abkR1 VAL 85 HG23 0.14 0.05 -0.02 -0.04 0.95 1.07 3abkR1 ILE 86 H -0.31 0.63 -0.12 -0.55 8.25 7.90 3abkR1 ILE 86 HA -0.20 -0.01 0.38 -0.75 4.18 3.60 3abkR1 ILE 86 HB -0.34 0.07 0.18 -0.04 1.89 1.76 3abkR1 ILE 86 HG12 -1.20 0.21 0.03 -0.04 1.49 0.49 3abkR1 ILE 86 HG13 -0.79 -0.07 -0.02 -0.04 1.21 0.28 3abkR1 ILE 86 HG23 -0.15 -0.02 -0.07 -0.04 0.93 0.65 3abkR1 ILE 86 HD13 -0.20 -0.02 -0.03 -0.04 0.88 0.59 3abkR1 GLN 87 H -0.17 0.77 0.00 -0.55 8.47 8.53 3abkR1 GLN 87 HA -0.11 -0.04 0.48 -0.75 4.36 3.94 3abkR1 GLN 87 HB2 -0.08 -0.06 0.15 -0.04 2.15 2.12 3abkR1 GLN 87 HB3 -0.18 0.14 0.28 -0.04 2.02 2.23 3abkR1 GLN 87 HG2 -0.20 0.05 -0.39 -0.04 2.40 1.82 3abkR1 GLN 87 HG3 -0.09 -0.06 -0.04 -0.04 2.39 2.16 3abkR1 GLN 87 HE21 0.07 -0.04 0.01 -0.04 6.97 6.97 3abkR1 GLN 87 HE22 -0.23 0.01 -0.02 -0.04 7.69 7.42 3abkR1 GLU 88 H -0.35 0.61 -0.14 -0.55 8.60 8.17 3abkR1 GLU 88 HA -0.18 -0.01 0.34 -0.75 4.29 3.69 3abkR1 GLU 88 HB2 -0.30 0.12 0.16 -0.04 2.09 2.03 3abkR1 GLU 88 HB3 -0.19 -0.13 0.10 -0.04 1.99 1.74 3abkR1 GLU 88 HG2 -1.08 0.21 0.12 -0.04 2.34 1.54 3abkR1 GLU 88 HG3 -0.92 -0.09 0.04 -0.04 2.34 1.33 3abkR1 LEU 89 H -0.14 0.42 -0.41 -0.55 8.37 7.69 3abkR1 LEU 89 HA -0.06 0.05 0.65 -0.75 4.35 4.24 3abkR1 LEU 89 HB2 -0.10 0.08 0.10 -0.04 1.64 1.69 3abkR1 LEU 89 HB3 -0.06 -0.12 0.01 -0.04 1.64 1.43 3abkR1 LEU 89 HG -0.08 0.16 -0.03 -0.04 1.64 1.65 3abkR1 LEU 89 HD13 -0.05 -0.02 -0.13 -0.04 0.93 0.69 3abkR1 LEU 89 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 3abkR1 ARG 90 H -0.09 0.57 -0.07 -0.55 8.46 8.32 3abkR1 ARG 90 HA -0.05 -0.06 0.37 -0.75 4.34 3.84 3abkR1 ARG 90 HB2 -0.07 0.23 0.25 -0.04 1.90 2.27 3abkR1 ARG 90 HB3 -0.05 0.02 0.08 -0.04 1.80 1.81 3abkR1 ARG 90 HG2 -0.03 -0.01 0.00 -0.04 1.67 1.58 3abkR1 ARG 90 HG3 -0.03 -0.09 -0.03 -0.04 1.67 1.48 3abkR1 ARG 90 HD2 -0.06 0.12 -0.00 -0.04 3.22 3.23 3abkR1 ARG 90 HD3 -0.04 -0.03 -0.00 -0.04 3.22 3.11 3abkR1 PRO 91 HA -0.01 0.04 0.55 -0.51 4.44 4.50 3abkR1 PRO 91 HB2 -0.02 0.03 0.01 -0.04 2.28 2.26 3abkR1 PRO 91 HB3 -0.01 0.02 0.06 -0.04 2.02 2.04 3abkR1 PRO 91 HG2 -0.03 0.07 0.03 -0.04 2.03 2.06 3abkR1 PRO 91 HG3 -0.02 0.01 0.05 -0.04 2.03 2.02 3abkR1 PRO 91 HD2 -0.05 0.20 -0.34 -0.04 3.68 3.46 3abkR1 PRO 91 HD3 -0.04 0.14 0.05 -0.04 3.65 3.76 3abkR1 THR 92 H -0.02 0.34 -0.04 -0.55 8.28 8.00 3abkR1 THR 92 HA -0.00 0.06 0.62 -0.75 4.39 4.30 3abkR1 THR 92 HB -0.02 0.12 0.13 -0.04 4.32 4.51 3abkR1 THR 92 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.07 3abkR1 LEU 93 H -0.02 0.57 -0.11 -0.55 8.37 8.26 3abkR1 LEU 93 HA 0.00 -0.03 0.43 -0.75 4.35 3.99 3abkR1 LEU 93 HB2 -0.02 0.09 0.14 -0.04 1.64 1.81 3abkR1 LEU 93 HB3 -0.00 0.12 0.04 -0.04 1.64 1.76 3abkR1 LEU 93 HG -0.04 0.03 -0.36 -0.04 1.64 1.23 3abkR1 LEU 93 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 3abkR1 LEU 93 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 3abkR1 ASN 94 H -0.01 0.74 0.06 -0.55 8.53 8.78 3abkR1 ASN 94 HA 0.01 -0.01 0.44 -0.75 4.76 4.44 3abkR1 ASN 94 HB2 -0.01 0.05 0.20 -0.04 2.88 3.08 3abkR1 ASN 94 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.75 3abkR1 ASN 94 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.89 3abkR1 ASN 94 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.63 3abkR1 GLU 95 H -0.00 0.70 -0.15 -0.55 8.60 8.61 3abkR1 GLU 95 HA 0.00 -0.05 0.18 -0.75 4.29 3.67 3abkR1 GLU 95 HB2 0.00 0.02 0.16 -0.04 2.09 2.23 3abkR1 GLU 95 HB3 0.00 -0.04 0.22 -0.04 1.99 2.13 3abkR1 GLU 95 HG2 0.01 0.04 -0.20 -0.04 2.34 2.15 3abkR1 GLU 95 HG3 0.01 -0.06 0.06 -0.04 2.34 2.31 3abkR1 LEU 96 H 0.02 0.61 -0.20 -0.55 8.37 8.24 3abkR1 LEU 96 HA 0.02 0.09 0.54 -0.75 4.35 4.24 3abkR1 LEU 96 HB2 0.03 -0.02 -0.00 -0.04 1.64 1.61 3abkR1 LEU 96 HB3 0.04 -0.06 0.09 -0.04 1.64 1.67 3abkR1 LEU 96 HG 0.01 0.10 0.03 -0.04 1.64 1.74 3abkR1 LEU 96 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.73 3abkR1 LEU 96 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 3abkR1 GLY 97 H 0.03 0.46 -0.24 -0.55 8.43 8.13 3abkR1 GLY 97 HA2 0.03 -0.01 0.26 -0.51 4.01 3.78 3abkR1 GLY 97 HA3 0.03 -0.01 0.44 -0.51 4.01 3.96 3abkR1 ILE 98 H 0.06 0.35 -0.07 -0.55 8.25 8.05 3abkR1 ILE 98 HA 0.33 0.09 0.66 -0.75 4.18 4.52 3abkR1 ILE 98 HB 0.02 -0.07 0.04 -0.04 1.89 1.85 3abkR1 ILE 98 HG12 -0.00 -0.02 -0.08 -0.04 1.49 1.34 3abkR1 ILE 98 HG13 0.10 0.09 -0.25 -0.04 1.21 1.10 3abkR1 ILE 98 HG23 -0.06 -0.02 -0.30 -0.04 0.93 0.50 3abkR1 ILE 98 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 3abkR1 SER 99 H 0.40 0.19 0.10 -0.55 8.46 8.60 3abkR1 SER 99 HA 0.08 0.10 0.70 -0.75 4.49 4.62 3abkR1 SER 99 HB2 0.29 -0.02 0.02 -0.04 3.95 4.21 3abkR1 SER 99 HB3 0.11 -0.01 -0.11 -0.04 3.93 3.88 3abkR1 THR 100 H 0.04 0.10 0.09 -0.55 8.28 7.97 3abkR1 THR 100 HA 0.04 0.21 0.37 -0.75 4.39 4.26 3abkR1 THR 100 HB 0.12 0.05 0.09 -0.04 4.32 4.53 3abkR1 THR 100 HG23 -0.00 0.04 0.03 -0.04 1.22 1.25 3abkR1 PRO 101 HA 0.03 0.14 0.34 -0.51 4.44 4.43 3abkR1 PRO 101 HB2 -0.01 0.02 -0.17 -0.04 2.28 2.08 3abkR1 PRO 101 HB3 -0.01 0.10 -0.00 -0.04 2.02 2.06 3abkR1 PRO 101 HG2 -0.01 0.06 -0.04 -0.04 2.03 1.99 3abkR1 PRO 101 HG3 -0.02 0.20 0.05 -0.04 2.03 2.21 3abkR1 PRO 101 HD2 0.14 0.06 0.13 -0.04 3.68 3.97 3abkR1 PRO 101 HD3 0.03 0.22 0.20 -0.04 3.65 4.06 3abkR1 GLU 102 H 0.08 0.12 -0.37 -0.55 8.60 7.87 3abkR1 GLU 102 HA 0.03 0.02 0.38 -0.75 4.29 3.97 3abkR1 GLU 102 HB2 0.07 -0.06 0.05 -0.04 2.09 2.10 3abkR1 GLU 102 HB3 0.05 0.08 -0.03 -0.04 1.99 2.05 3abkR1 GLU 102 HG2 0.13 0.05 -0.02 -0.04 2.34 2.47 3abkR1 GLU 102 HG3 0.07 0.05 -0.02 -0.04 2.34 2.39 3abkR1 GLU 103 H 0.05 0.03 -0.13 -0.55 8.60 8.00 3abkR1 GLU 103 HA 0.03 0.06 0.36 -0.75 4.29 3.99 3abkR1 GLU 103 HB2 0.05 0.10 0.06 -0.04 2.09 2.25 3abkR1 GLU 103 HB3 0.04 0.05 0.01 -0.04 1.99 2.05 3abkR1 GLU 103 HG2 0.02 0.06 0.05 -0.04 2.34 2.43 3abkR1 GLU 103 HG3 0.03 -0.11 0.07 -0.04 2.34 2.30 3abkR1 LEU 104 H 0.05 0.23 -0.62 -0.55 8.37 7.49 3abkR1 LEU 104 HA 0.04 0.15 0.66 -0.75 4.35 4.45 3abkR1 LEU 104 HB2 0.05 -0.04 0.00 -0.04 1.64 1.62 3abkR1 LEU 104 HB3 0.07 -0.01 0.10 -0.04 1.64 1.75 3abkR1 LEU 104 HG 0.11 0.01 -0.28 -0.04 1.64 1.44 3abkR1 LEU 104 HD13 0.24 -0.02 -0.11 -0.04 0.93 1.00 3abkR1 LEU 104 HD23 0.09 0.02 -0.08 -0.04 0.89 0.87 3abkR1 GLY 105 H 0.03 0.60 -0.37 -0.55 8.43 8.14 3abkR1 GLY 105 HA2 0.01 0.01 0.34 -0.51 4.01 3.87 3abkR1 GLY 105 HA3 0.01 0.06 0.43 -0.51 4.01 4.00 3abkR1 LEU 106 H 0.02 0.65 -0.14 -0.55 8.37 8.35 3abkR1 LEU 106 HA 0.00 0.17 0.39 -0.75 4.35 4.15 3abkR1 LEU 106 HB2 0.00 -0.06 0.06 -0.04 1.64 1.60 3abkR1 LEU 106 HB3 -0.01 -0.03 0.06 -0.04 1.64 1.63 3abkR1 LEU 106 HG 0.02 0.16 -0.14 -0.04 1.64 1.63 3abkR1 LEU 106 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.86 3abkR1 LEU 106 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 3abkR1 ASP 107 H 0.00 0.11 -0.34 -0.55 8.40 7.62 3abkR1 ASP 107 HA -0.03 0.16 0.57 -0.75 4.63 4.57 3abkR1 ASP 107 HB2 -0.02 0.02 0.07 -0.04 2.71 2.74 3abkR1 ASP 107 HB3 -0.02 -0.06 -0.07 -0.04 2.70 2.51 3abkR1 LYS 108 H -0.01 0.27 -0.58 -0.55 8.42 7.55 3abkR1 LYS 108 HA -0.01 0.01 0.49 -0.75 4.32 4.06 3abkR1 LYS 108 HB2 -0.00 -0.07 0.00 -0.04 1.87 1.77 3abkR1 LYS 108 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 3abkR1 LYS 108 HG2 0.00 0.14 0.14 -0.04 1.46 1.71 3abkR1 LYS 108 HG3 -0.00 0.16 -0.16 -0.04 1.46 1.42 3abkR1 LYS 108 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.57 3abkR1 LYS 108 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 3abkR1 LYS 108 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3abkR1 LYS 108 HE3 0.00 -0.06 0.00 -0.04 2.99 2.90 3abkR1 VAL 109 H -0.01 0.08 0.09 -0.55 8.24 7.85 3abkR1 VAL 109 HA -0.01 0.09 0.10 -0.75 4.13 3.56 3abkR1 VAL 109 HB -0.01 0.00 0.04 -0.04 2.12 2.12 3abkR1 VAL 109 HG13 -0.01 0.01 0.02 -0.04 0.97 0.94 3abkR1 VAL 109 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97