============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 9 0.900 38.455 19.365 14.217 -99.200 -91.000 TYR 24 0.840 40.274 40.473 13.891 -99.200 -91.000 PHE 25 1.000 35.373 46.960 20.958 -99.200 -91.000 HIS 27 0.900 45.388 44.981 16.540 -99.200 -91.000 TRP 31 1.040 44.636 51.401 13.426 -99.200 -91.000 TRP6 31 1.020 44.122 49.202 12.763 -99.200 -91.000 TRP 34 1.040 47.738 55.568 18.095 -99.200 -91.000 TRP6 34 1.020 48.260 53.425 17.228 -99.200 -91.000 HIS 42 0.900 37.468 47.162 6.974 -99.200 -91.000 TYR 44 0.840 31.923 48.639 16.021 -99.200 -91.000 HIS 45 0.900 31.412 48.513 10.710 -99.200 -91.000 HIS 53 0.900 31.926 34.850 10.974 -99.200 -91.000 PHE 63 1.000 20.672 20.375 16.464 -99.200 -91.000 HIS 106 0.900 36.100 14.493 12.830 -99.200 -91.000 HIS 111 0.900 29.133 10.140 6.272 -99.200 -91.000 TYR 113 0.840 27.355 15.058 4.504 -99.200 -91.000 HIS 129 0.900 40.017 40.543 8.603 -99.200 -91.000 TYR 132 0.840 40.769 45.646 5.352 -99.200 -91.000 TYR 148 0.840 46.814 51.974 4.562 -99.200 -91.000 HIS 152 0.900 42.951 53.738 5.301 -99.200 -91.000 HIS 154 0.900 39.660 63.788 7.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3isfA1 LYS 2 HA -0.11 0.13 0.20 -0.75 4.32 3.78 3isfA1 GLY 3 H -0.07 0.56 0.23 -0.55 8.43 8.61 3isfA1 GLY 3 HA2 -0.04 0.09 0.75 -0.51 4.01 4.30 3isfA1 GLY 3 HA3 -0.03 -0.06 0.36 -0.51 4.01 3.77 3isfA1 ASP 4 H 0.00 0.09 0.19 -0.55 8.40 8.13 3isfA1 ASP 4 HA 0.01 0.14 0.61 -0.75 4.63 4.63 3isfA1 ASP 4 HB2 -0.00 0.18 0.19 -0.04 2.71 3.04 3isfA1 ASP 4 HB3 0.06 -0.10 0.20 -0.04 2.70 2.82 3isfA1 LYS 5 H 0.01 0.20 0.21 -0.55 8.42 8.29 3isfA1 LYS 5 HA -0.01 0.15 0.33 -0.75 4.32 4.04 3isfA1 LYS 5 HB2 -0.01 0.13 0.12 -0.04 1.87 2.06 3isfA1 LYS 5 HB3 -0.01 -0.03 0.17 -0.04 1.79 1.88 3isfA1 LYS 5 HG2 -0.03 -0.03 -0.20 -0.04 1.46 1.15 3isfA1 LYS 5 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 3isfA1 LYS 5 HD2 -0.02 0.06 0.02 -0.04 1.69 1.71 3isfA1 LYS 5 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 3isfA1 LYS 5 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3isfA1 LYS 5 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3isfA1 LYS 6 H 0.03 0.10 -0.08 -0.55 8.42 7.92 3isfA1 LYS 6 HA -0.12 0.15 0.65 -0.75 4.32 4.25 3isfA1 LYS 6 HB2 -0.09 0.00 0.07 -0.04 1.87 1.82 3isfA1 LYS 6 HB3 -0.62 0.04 -0.07 -0.04 1.79 1.10 3isfA1 LYS 6 HG2 -0.20 0.01 0.04 -0.04 1.46 1.28 3isfA1 LYS 6 HG3 -0.09 0.00 0.00 -0.04 1.46 1.33 3isfA1 LYS 6 HD2 -0.28 0.01 -0.01 -0.04 1.69 1.37 3isfA1 LYS 6 HD3 -0.11 0.03 -0.00 -0.04 1.68 1.55 3isfA1 LYS 6 HE2 0.07 -0.01 0.01 -0.04 2.99 3.01 3isfA1 LYS 6 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 3isfA1 VAL 7 H 0.15 0.08 -0.32 -0.55 8.24 7.60 3isfA1 VAL 7 HA 0.25 0.06 0.49 -0.75 4.13 4.17 3isfA1 VAL 7 HB 0.08 0.17 0.15 -0.04 2.12 2.48 3isfA1 VAL 7 HG13 0.07 0.00 -0.11 -0.04 0.97 0.90 3isfA1 VAL 7 HG23 0.14 -0.00 0.03 -0.04 0.95 1.07 3isfA1 ILE 8 H 0.03 0.56 -0.15 -0.55 8.25 8.15 3isfA1 ILE 8 HA 0.03 -0.01 0.36 -0.75 4.18 3.80 3isfA1 ILE 8 HB -0.01 0.15 0.10 -0.04 1.89 2.10 3isfA1 ILE 8 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.40 3isfA1 ILE 8 HG13 0.01 -0.00 -0.00 -0.04 1.21 1.18 3isfA1 ILE 8 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.79 3isfA1 ILE 8 HD13 -0.02 0.02 -0.15 -0.04 0.88 0.69 3isfA1 GLN 9 H -0.05 0.34 -0.29 -0.55 8.47 7.93 3isfA1 GLN 9 HA -0.06 0.03 0.39 -0.75 4.36 3.97 3isfA1 GLN 9 HB2 -0.20 0.05 0.17 -0.04 2.15 2.13 3isfA1 GLN 9 HB3 -0.16 -0.03 0.02 -0.04 2.02 1.80 3isfA1 GLN 9 HG2 -0.07 -0.02 0.04 -0.04 2.40 2.30 3isfA1 GLN 9 HG3 -0.07 0.15 0.09 -0.04 2.39 2.51 3isfA1 GLN 9 HE21 -0.06 -0.02 -0.03 -0.04 6.97 6.82 3isfA1 GLN 9 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 3isfA1 HIS 10 H -0.05 0.62 -0.07 -0.55 8.41 8.36 3isfA1 HIS 10 HA -0.02 0.00 0.58 -0.75 4.63 4.43 3isfA1 HIS 10 HB2 0.00 0.13 0.27 -0.04 3.26 3.62 3isfA1 HIS 10 HB3 0.01 -0.07 0.03 -0.04 3.20 3.13 3isfA1 HIS 10 HD2 -0.27 -0.01 -0.10 -0.04 6.97 6.54 3isfA1 HIS 10 HE1 -0.03 -0.01 -0.09 -0.04 7.75 7.57 3isfA1 LEU 11 H 0.09 0.75 -0.06 -0.55 8.37 8.60 3isfA1 LEU 11 HA 0.06 -0.03 0.38 -0.75 4.35 4.00 3isfA1 LEU 11 HB2 0.04 0.11 0.12 -0.04 1.64 1.88 3isfA1 LEU 11 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 3isfA1 LEU 11 HG 0.07 0.19 -0.08 -0.04 1.64 1.78 3isfA1 LEU 11 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.81 3isfA1 LEU 11 HD23 0.05 -0.03 -0.03 -0.04 0.89 0.84 3isfA1 ASN 12 H 0.01 0.70 -0.05 -0.55 8.53 8.65 3isfA1 ASN 12 HA 0.01 -0.02 0.58 -0.75 4.76 4.58 3isfA1 ASN 12 HB2 -0.01 0.15 0.22 -0.04 2.88 3.20 3isfA1 ASN 12 HB3 -0.01 -0.02 0.08 -0.04 2.79 2.79 3isfA1 ASN 12 HD21 -0.00 0.40 0.02 -0.04 7.03 7.40 3isfA1 ASN 12 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.66 3isfA1 LYS 13 H 0.00 0.56 -0.18 -0.55 8.42 8.24 3isfA1 LYS 13 HA -0.00 0.02 0.53 -0.75 4.32 4.12 3isfA1 LYS 13 HB2 -0.03 0.03 0.14 -0.04 1.87 1.97 3isfA1 LYS 13 HB3 0.03 0.12 0.21 -0.04 1.79 2.11 3isfA1 LYS 13 HG2 0.02 -0.04 -0.21 -0.04 1.46 1.20 3isfA1 LYS 13 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 3isfA1 LYS 13 HD2 -0.02 0.02 0.01 -0.04 1.69 1.67 3isfA1 LYS 13 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.67 3isfA1 LYS 13 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 3isfA1 LYS 13 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 3isfA1 ILE 14 H 0.05 0.67 0.02 -0.55 8.25 8.44 3isfA1 ILE 14 HA 0.03 -0.01 0.50 -0.75 4.18 3.95 3isfA1 ILE 14 HB 0.03 0.10 0.13 -0.04 1.89 2.11 3isfA1 ILE 14 HG12 0.07 0.34 0.04 -0.04 1.49 1.90 3isfA1 ILE 14 HG13 0.04 -0.06 -0.02 -0.04 1.21 1.12 3isfA1 ILE 14 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.85 3isfA1 ILE 14 HD13 0.05 0.01 -0.18 -0.04 0.88 0.71 3isfA1 LEU 15 H 0.02 0.56 -0.20 -0.55 8.37 8.20 3isfA1 LEU 15 HA 0.03 -0.04 0.36 -0.75 4.35 3.94 3isfA1 LEU 15 HB2 0.02 -0.02 0.08 -0.04 1.64 1.67 3isfA1 LEU 15 HB3 0.01 0.11 0.20 -0.04 1.64 1.92 3isfA1 LEU 15 HG 0.00 0.09 -0.18 -0.04 1.64 1.51 3isfA1 LEU 15 HD13 0.02 -0.02 0.06 -0.04 0.93 0.95 3isfA1 LEU 15 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 3isfA1 GLY 16 H 0.01 0.52 -0.15 -0.55 8.43 8.26 3isfA1 GLY 16 HA2 -0.01 0.07 0.46 -0.51 4.01 4.02 3isfA1 GLY 16 HA3 -0.01 0.06 0.39 -0.51 4.01 3.95 3isfA1 ASN 17 H 0.01 0.50 -0.22 -0.55 8.53 8.27 3isfA1 ASN 17 HA -0.01 -0.02 0.42 -0.75 4.76 4.40 3isfA1 ASN 17 HB2 0.02 0.17 0.18 -0.04 2.88 3.21 3isfA1 ASN 17 HB3 0.02 -0.08 0.04 -0.04 2.79 2.73 3isfA1 ASN 17 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.94 3isfA1 ASN 17 HD22 0.03 -0.02 0.06 -0.04 7.74 7.77 3isfA1 GLU 18 H 0.02 0.54 -0.09 -0.55 8.60 8.52 3isfA1 GLU 18 HA 0.03 -0.03 0.52 -0.75 4.29 4.05 3isfA1 GLU 18 HB2 0.03 0.16 0.20 -0.04 2.09 2.44 3isfA1 GLU 18 HB3 0.05 0.00 0.09 -0.04 1.99 2.09 3isfA1 GLU 18 HG2 0.04 0.21 0.04 -0.04 2.34 2.59 3isfA1 GLU 18 HG3 0.07 -0.04 -0.13 -0.04 2.34 2.20 3isfA1 LEU 19 H -0.01 0.65 -0.15 -0.55 8.37 8.32 3isfA1 LEU 19 HA -0.03 -0.01 0.36 -0.75 4.35 3.92 3isfA1 LEU 19 HB2 -0.02 0.14 0.20 -0.04 1.64 1.92 3isfA1 LEU 19 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.57 3isfA1 LEU 19 HG -0.01 0.12 0.06 -0.04 1.64 1.77 3isfA1 LEU 19 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 3isfA1 LEU 19 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 3isfA1 ILE 20 H -0.04 0.45 -0.10 -0.55 8.25 8.01 3isfA1 ILE 20 HA -0.07 0.03 0.40 -0.75 4.18 3.79 3isfA1 ILE 20 HB -0.06 0.15 0.15 -0.04 1.89 2.09 3isfA1 ILE 20 HG12 -0.04 0.03 -0.25 -0.04 1.49 1.19 3isfA1 ILE 20 HG13 -0.03 0.15 0.09 -0.04 1.21 1.37 3isfA1 ILE 20 HG23 -0.07 -0.01 -0.20 -0.04 0.93 0.61 3isfA1 ILE 20 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 3isfA1 ALA 21 H -0.12 0.53 -0.20 -0.55 8.40 8.06 3isfA1 ALA 21 HA -0.59 -0.06 0.28 -0.75 4.34 3.21 3isfA1 ALA 21 HB3 -0.32 0.02 0.13 -0.04 1.41 1.20 3isfA1 ILE 22 H -0.10 0.72 -0.08 -0.55 8.25 8.24 3isfA1 ILE 22 HA -0.00 -0.01 0.50 -0.75 4.18 3.91 3isfA1 ILE 22 HB -0.04 0.15 0.15 -0.04 1.89 2.11 3isfA1 ILE 22 HG12 -0.00 0.00 -0.05 -0.04 1.49 1.39 3isfA1 ILE 22 HG13 -0.01 0.06 0.01 -0.04 1.21 1.22 3isfA1 ILE 22 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 3isfA1 ILE 22 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.68 3isfA1 ASN 23 H -0.07 0.46 -0.10 -0.55 8.53 8.27 3isfA1 ASN 23 HA 0.01 0.02 0.52 -0.75 4.76 4.56 3isfA1 ASN 23 HB2 -0.06 0.09 0.12 -0.04 2.88 2.99 3isfA1 ASN 23 HB3 -0.04 -0.06 0.04 -0.04 2.79 2.68 3isfA1 ASN 23 HD21 -0.05 0.01 -0.00 -0.04 7.03 6.95 3isfA1 ASN 23 HD22 -0.05 -0.02 0.00 -0.04 7.74 7.63 3isfA1 GLN 24 H -0.15 0.80 0.02 -0.55 8.47 8.60 3isfA1 GLN 24 HA -0.19 0.00 0.46 -0.75 4.36 3.88 3isfA1 GLN 24 HB2 -0.14 -0.07 0.06 -0.04 2.15 1.96 3isfA1 GLN 24 HB3 -0.27 0.07 0.09 -0.04 2.02 1.88 3isfA1 GLN 24 HG2 0.06 -0.02 -0.27 -0.04 2.40 2.13 3isfA1 GLN 24 HG3 -0.33 0.01 -0.06 -0.04 2.39 1.97 3isfA1 GLN 24 HE21 0.16 0.14 -0.19 -0.04 6.97 7.04 3isfA1 GLN 24 HE22 0.34 -0.06 -0.17 -0.04 7.69 7.76 3isfA1 TYR 25 H -0.12 0.71 -0.00 -0.55 8.29 8.33 3isfA1 TYR 25 HA 0.14 -0.03 0.57 -0.75 4.56 4.48 3isfA1 TYR 25 HB2 0.08 0.13 0.15 -0.04 3.06 3.37 3isfA1 TYR 25 HB3 0.12 0.01 0.10 -0.04 2.98 3.16 3isfA1 TYR 25 HD2 0.14 -0.01 -0.20 -0.04 7.15 7.03 3isfA1 TYR 25 HE2 0.20 -0.02 0.00 -0.04 6.85 6.99 3isfA1 PHE 26 H 0.19 0.52 -0.19 -0.55 8.34 8.31 3isfA1 PHE 26 HA 0.09 0.00 0.35 -0.75 4.62 4.31 3isfA1 PHE 26 HB2 0.01 0.16 0.17 -0.04 3.15 3.44 3isfA1 PHE 26 HB3 -0.01 0.03 0.13 -0.04 3.06 3.16 3isfA1 PHE 26 HD2 0.01 0.01 -0.10 -0.04 7.28 7.16 3isfA1 PHE 26 HE2 0.12 -0.00 -0.01 -0.04 7.38 7.45 3isfA1 PHE 26 HZ 0.08 -0.00 -0.01 -0.04 7.32 7.36 3isfA1 LEU 27 H 0.07 0.51 -0.20 -0.55 8.37 8.20 3isfA1 LEU 27 HA 0.04 0.03 0.44 -0.75 4.35 4.11 3isfA1 LEU 27 HB2 -0.01 0.03 0.11 -0.04 1.64 1.73 3isfA1 LEU 27 HB3 -0.14 0.09 0.15 -0.04 1.64 1.70 3isfA1 LEU 27 HG -0.11 -0.03 -0.18 -0.04 1.64 1.28 3isfA1 LEU 27 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 3isfA1 LEU 27 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.74 3isfA1 HIS 28 H -0.07 0.59 -0.15 -0.55 8.41 8.24 3isfA1 HIS 28 HA -0.46 -0.01 0.44 -0.75 4.63 3.85 3isfA1 HIS 28 HB2 0.01 0.12 0.21 -0.04 3.26 3.55 3isfA1 HIS 28 HB3 -0.58 -0.08 -0.00 -0.04 3.20 2.49 3isfA1 HIS 28 HD2 -0.29 0.02 -0.02 -0.04 6.97 6.64 3isfA1 HIS 28 HE1 0.04 0.13 0.13 -0.04 7.75 8.01 3isfA1 SER 29 H 0.08 0.76 -0.18 -0.55 8.46 8.57 3isfA1 SER 29 HA 0.35 -0.05 0.44 -0.75 4.49 4.48 3isfA1 SER 29 HB2 0.08 -0.09 -0.12 -0.04 3.95 3.78 3isfA1 SER 29 HB3 -0.21 0.16 0.16 -0.04 3.93 4.00 3isfA1 ARG 30 H -0.14 0.55 -0.16 -0.55 8.46 8.16 3isfA1 ARG 30 HA -0.09 -0.02 0.36 -0.75 4.34 3.83 3isfA1 ARG 30 HB2 -0.05 0.13 0.16 -0.04 1.90 2.10 3isfA1 ARG 30 HB3 -0.06 -0.04 0.05 -0.04 1.80 1.71 3isfA1 ARG 30 HG2 0.11 0.01 0.02 -0.04 1.67 1.77 3isfA1 ARG 30 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 3isfA1 ARG 30 HD2 -0.21 -0.09 -0.24 -0.04 3.22 2.64 3isfA1 ARG 30 HD3 -0.68 0.19 0.06 -0.04 3.22 2.75 3isfA1 MET 31 H -0.24 0.54 -0.24 -0.55 8.47 7.99 3isfA1 MET 31 HA -0.55 0.03 0.49 -0.75 4.52 3.74 3isfA1 MET 31 HB2 -0.68 0.07 0.16 -0.04 2.15 1.66 3isfA1 MET 31 HB3 -1.31 -0.07 -0.00 -0.04 2.03 0.60 3isfA1 MET 31 HG2 -0.38 -0.04 0.01 -0.04 2.63 2.17 3isfA1 MET 31 HG3 -0.26 0.15 0.03 -0.04 2.56 2.44 3isfA1 MET 31 HE3 -0.17 0.01 -0.04 -0.04 2.10 1.85 3isfA1 TRP 32 H -0.14 0.65 -0.08 -0.55 7.97 7.85 3isfA1 TRP 32 HA 0.07 -0.03 0.40 -0.75 4.62 4.30 3isfA1 TRP 32 HB2 -0.00 0.20 0.13 -0.04 3.23 3.52 3isfA1 TRP 32 HB3 0.07 0.04 0.02 -0.04 3.23 3.31 3isfA1 TRP 32 HD1 0.47 -0.00 -0.00 -0.04 7.22 7.65 3isfA1 TRP 32 HE1 0.26 -0.14 -0.03 -0.04 10.20 10.24 3isfA1 TRP 32 HE3 0.07 0.07 -0.35 -0.04 7.59 7.33 3isfA1 TRP 32 HZ2 0.04 -0.02 -0.00 -0.04 7.44 7.41 3isfA1 TRP 32 HZ3 0.12 0.00 -0.11 -0.04 7.13 7.11 3isfA1 TRP 32 HH2 0.04 -0.01 -0.13 -0.04 7.19 7.05 3isfA1 ASN 33 H 0.07 0.53 -0.14 -0.55 8.53 8.45 3isfA1 ASN 33 HA 0.08 -0.04 0.36 -0.75 4.76 4.41 3isfA1 ASN 33 HB2 -0.03 0.09 0.12 -0.04 2.88 3.02 3isfA1 ASN 33 HB3 -0.00 -0.01 -0.02 -0.04 2.79 2.72 3isfA1 ASN 33 HD21 -0.08 -0.03 -0.16 -0.04 7.03 6.72 3isfA1 ASN 33 HD22 -0.08 0.00 -0.08 -0.04 7.74 7.54 3isfA1 ASP 34 H -0.11 0.58 -0.12 -0.55 8.40 8.20 3isfA1 ASP 34 HA -0.01 -0.01 0.44 -0.75 4.63 4.29 3isfA1 ASP 34 HB2 -0.17 0.04 0.18 -0.04 2.71 2.71 3isfA1 ASP 34 HB3 -0.46 0.18 0.23 -0.04 2.70 2.61 3isfA1 TRP 35 H 0.02 0.42 -0.27 -0.55 7.97 7.59 3isfA1 TRP 35 HA 0.06 0.09 0.54 -0.75 4.62 4.55 3isfA1 TRP 35 HB2 0.17 0.01 0.12 -0.04 3.23 3.49 3isfA1 TRP 35 HB3 0.10 -0.07 0.13 -0.04 3.23 3.36 3isfA1 TRP 35 HD1 0.04 0.04 -0.07 -0.04 7.22 7.19 3isfA1 TRP 35 HE1 0.01 -0.01 -0.01 -0.04 10.20 10.15 3isfA1 TRP 35 HE3 0.30 -0.01 -0.07 -0.04 7.59 7.77 3isfA1 TRP 35 HZ2 -0.02 0.04 -0.03 -0.04 7.44 7.38 3isfA1 TRP 35 HZ3 -0.15 -0.13 -0.20 -0.04 7.13 6.60 3isfA1 TRP 35 HH2 -0.11 -0.06 -0.43 -0.04 7.19 6.54 3isfA1 GLY 36 H 0.18 0.43 -0.38 -0.55 8.43 8.11 3isfA1 GLY 36 HA2 0.11 0.02 0.34 -0.51 4.01 3.96 3isfA1 GLY 36 HA3 0.13 0.08 0.60 -0.51 4.01 4.30 3isfA1 LEU 37 H 0.26 0.50 -0.08 -0.55 8.37 8.50 3isfA1 LEU 37 HA 0.06 0.19 0.92 -0.75 4.35 4.77 3isfA1 LEU 37 HB2 0.35 -0.04 0.19 -0.04 1.64 2.10 3isfA1 LEU 37 HB3 0.01 -0.08 0.12 -0.04 1.64 1.64 3isfA1 LEU 37 HG 0.24 0.10 -0.28 -0.04 1.64 1.66 3isfA1 LEU 37 HD13 0.39 -0.03 -0.01 -0.04 0.93 1.24 3isfA1 LEU 37 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.78 3isfA1 LYS 38 H 0.05 0.69 0.09 -0.55 8.42 8.70 3isfA1 LYS 38 HA 0.06 -0.03 0.01 -0.75 4.32 3.61 3isfA1 LYS 38 HB2 0.05 0.12 0.07 -0.04 1.87 2.07 3isfA1 LYS 38 HB3 0.04 -0.10 0.04 -0.04 1.79 1.72 3isfA1 LYS 38 HG2 0.07 -0.08 -0.07 -0.04 1.46 1.34 3isfA1 LYS 38 HG3 0.07 0.28 0.07 -0.04 1.46 1.85 3isfA1 LYS 38 HD2 0.03 -0.08 0.03 -0.04 1.69 1.63 3isfA1 LYS 38 HD3 0.04 0.03 0.03 -0.04 1.68 1.74 3isfA1 LYS 38 HE2 0.09 0.13 0.09 -0.04 2.99 3.26 3isfA1 LYS 38 HE3 0.05 -0.09 0.05 -0.04 2.99 2.95 3isfA1 ARG 39 H 0.01 0.50 -0.40 -0.55 8.46 8.02 3isfA1 ARG 39 HA 0.03 -0.01 0.44 -0.75 4.34 4.05 3isfA1 ARG 39 HB2 -0.05 0.24 -0.21 -0.04 1.90 1.83 3isfA1 ARG 39 HB3 -0.05 0.01 0.06 -0.04 1.80 1.78 3isfA1 ARG 39 HG2 0.04 -0.06 -0.10 -0.04 1.67 1.51 3isfA1 ARG 39 HG3 -0.00 -0.12 0.07 -0.04 1.67 1.58 3isfA1 ARG 39 HD2 -0.17 0.14 0.10 -0.04 3.22 3.25 3isfA1 ARG 39 HD3 -0.53 0.14 0.11 -0.04 3.22 2.90 3isfA1 LEU 40 H -0.06 0.34 -0.12 -0.55 8.37 7.98 3isfA1 LEU 40 HA -0.21 0.03 0.52 -0.75 4.35 3.94 3isfA1 LEU 40 HB2 -0.60 0.19 0.14 -0.04 1.64 1.33 3isfA1 LEU 40 HB3 -1.79 -0.05 -0.04 -0.04 1.64 -0.28 3isfA1 LEU 40 HG -0.54 0.03 0.02 -0.04 1.64 1.11 3isfA1 LEU 40 HD13 -0.72 -0.00 -0.02 -0.04 0.93 0.15 3isfA1 LEU 40 HD23 -0.71 -0.01 -0.01 -0.04 0.89 0.12 3isfA1 GLY 41 H 0.05 0.60 -0.11 -0.55 8.43 8.42 3isfA1 GLY 41 HA2 0.32 0.02 0.44 -0.51 4.01 4.28 3isfA1 GLY 41 HA3 0.14 0.08 0.21 -0.51 4.01 3.93 3isfA1 ALA 42 H 0.05 0.63 -0.16 -0.55 8.40 8.38 3isfA1 ALA 42 HA -0.01 0.01 0.54 -0.75 4.34 4.13 3isfA1 ALA 42 HB3 0.08 0.01 0.11 -0.04 1.41 1.57 3isfA1 HIS 43 H 0.16 0.69 -0.04 -0.55 8.41 8.67 3isfA1 HIS 43 HA 0.10 -0.00 0.46 -0.75 4.63 4.43 3isfA1 HIS 43 HB2 0.01 0.06 0.16 -0.04 3.26 3.45 3isfA1 HIS 43 HB3 -0.04 0.06 0.17 -0.04 3.20 3.35 3isfA1 HIS 43 HD2 -0.36 -0.01 -0.26 -0.04 6.97 6.29 3isfA1 HIS 43 HE1 -0.34 0.00 -0.01 -0.04 7.75 7.37 3isfA1 GLU 44 H 0.17 0.67 -0.18 -0.55 8.60 8.71 3isfA1 GLU 44 HA 0.11 -0.03 0.31 -0.75 4.29 3.93 3isfA1 GLU 44 HB2 0.52 0.01 0.04 -0.04 2.09 2.62 3isfA1 GLU 44 HB3 0.40 0.09 0.08 -0.04 1.99 2.52 3isfA1 GLU 44 HG2 0.46 -0.10 -0.08 -0.04 2.34 2.58 3isfA1 GLU 44 HG3 0.26 0.06 0.04 -0.04 2.34 2.66 3isfA1 TYR 45 H 0.10 0.52 -0.17 -0.55 8.29 8.19 3isfA1 TYR 45 HA -0.16 -0.00 0.57 -0.75 4.56 4.21 3isfA1 TYR 45 HB2 -0.24 0.03 0.14 -0.04 3.06 2.95 3isfA1 TYR 45 HB3 -0.28 0.14 0.25 -0.04 2.98 3.05 3isfA1 TYR 45 HD2 -0.64 0.03 -0.01 -0.04 7.15 6.48 3isfA1 TYR 45 HE2 0.02 -0.00 -0.03 -0.04 6.85 6.80 3isfA1 HIS 46 H -0.23 0.56 -0.08 -0.55 8.41 8.11 3isfA1 HIS 46 HA -0.26 -0.03 0.50 -0.75 4.63 4.09 3isfA1 HIS 46 HB2 -0.30 0.16 0.18 -0.04 3.26 3.26 3isfA1 HIS 46 HB3 -0.20 -0.06 0.05 -0.04 3.20 2.94 3isfA1 HIS 46 HD2 -0.03 -0.04 0.02 -0.04 6.97 6.88 3isfA1 HIS 46 HE1 0.06 -0.03 -0.02 -0.04 7.75 7.72 3isfA1 GLU 47 H -0.20 0.50 -0.16 -0.55 8.60 8.20 3isfA1 GLU 47 HA -0.21 0.00 0.52 -0.75 4.29 3.86 3isfA1 GLU 47 HB2 -0.20 0.14 0.15 -0.04 2.09 2.13 3isfA1 GLU 47 HB3 -0.45 -0.06 0.02 -0.04 1.99 1.45 3isfA1 GLU 47 HG2 -0.43 0.20 0.04 -0.04 2.34 2.11 3isfA1 GLU 47 HG3 -0.32 -0.04 -0.01 -0.04 2.34 1.93 3isfA1 SER 48 H 0.01 0.58 -0.06 -0.55 8.46 8.44 3isfA1 SER 48 HA 0.19 0.00 0.60 -0.75 4.49 4.53 3isfA1 SER 48 HB2 0.17 -0.03 0.03 -0.04 3.95 4.08 3isfA1 SER 48 HB3 -0.02 0.13 0.18 -0.04 3.93 4.19 3isfA1 ILE 49 H -0.27 0.67 -0.01 -0.55 8.25 8.08 3isfA1 ILE 49 HA -0.11 -0.00 0.49 -0.75 4.18 3.80 3isfA1 ILE 49 HB -0.19 0.11 0.16 -0.04 1.89 1.93 3isfA1 ILE 49 HG12 -0.87 0.20 0.04 -0.04 1.49 0.83 3isfA1 ILE 49 HG13 -0.38 -0.03 -0.00 -0.04 1.21 0.76 3isfA1 ILE 49 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.68 3isfA1 ILE 49 HD13 -0.14 -0.02 -0.00 -0.04 0.88 0.68 3isfA1 ASP 50 H -0.11 0.67 -0.11 -0.55 8.40 8.31 3isfA1 ASP 50 HA -0.20 -0.02 0.50 -0.75 4.63 4.16 3isfA1 ASP 50 HB2 -0.10 0.11 0.17 -0.04 2.71 2.85 3isfA1 ASP 50 HB3 -0.20 -0.09 0.05 -0.04 2.70 2.42 3isfA1 GLU 51 H -0.01 0.53 -0.22 -0.55 8.60 8.36 3isfA1 GLU 51 HA 0.12 -0.04 0.49 -0.75 4.29 4.10 3isfA1 GLU 51 HB2 0.07 0.15 0.14 -0.04 2.09 2.41 3isfA1 GLU 51 HB3 0.06 -0.02 0.13 -0.04 1.99 2.11 3isfA1 GLU 51 HG2 0.25 0.19 0.05 -0.04 2.34 2.79 3isfA1 GLU 51 HG3 0.27 -0.04 -0.07 -0.04 2.34 2.45 3isfA1 MET 52 H -0.05 0.46 -0.22 -0.55 8.47 8.11 3isfA1 MET 52 HA -0.02 0.02 0.33 -0.75 4.52 4.10 3isfA1 MET 52 HB2 -0.05 0.11 0.19 -0.04 2.15 2.36 3isfA1 MET 52 HB3 -0.03 -0.06 0.05 -0.04 2.03 1.95 3isfA1 MET 52 HG2 -0.03 -0.05 0.01 -0.04 2.63 2.52 3isfA1 MET 52 HG3 -0.02 0.24 0.06 -0.04 2.56 2.80 3isfA1 MET 52 HE3 0.03 -0.01 -0.15 -0.04 2.10 1.93 3isfA1 LYS 53 H -0.12 0.50 -0.09 -0.55 8.42 8.17 3isfA1 LYS 53 HA -0.04 0.01 0.46 -0.75 4.32 4.00 3isfA1 LYS 53 HB2 -0.22 0.16 0.17 -0.04 1.87 1.94 3isfA1 LYS 53 HB3 -0.08 -0.06 -0.01 -0.04 1.79 1.59 3isfA1 LYS 53 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.37 3isfA1 LYS 53 HG3 -0.07 0.01 0.05 -0.04 1.46 1.42 3isfA1 LYS 53 HD2 -0.10 0.06 -0.11 -0.04 1.69 1.50 3isfA1 LYS 53 HD3 -0.10 -0.02 0.01 -0.04 1.68 1.53 3isfA1 LYS 53 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3isfA1 LYS 53 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.88 3isfA1 HIS 54 H -0.20 0.52 -0.16 -0.55 8.41 8.02 3isfA1 HIS 54 HA 0.02 0.00 0.56 -0.75 4.63 4.46 3isfA1 HIS 54 HB2 0.03 0.10 0.15 -0.04 3.26 3.50 3isfA1 HIS 54 HB3 0.03 -0.07 0.01 -0.04 3.20 3.13 3isfA1 HIS 54 HD2 0.06 -0.04 -0.05 -0.04 6.97 6.90 3isfA1 HIS 54 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.67 3isfA1 ALA 55 H 0.08 0.68 -0.07 -0.55 8.40 8.54 3isfA1 ALA 55 HA 0.05 -0.04 0.48 -0.75 4.34 4.08 3isfA1 ALA 55 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 3isfA1 ASP 56 H 0.02 0.57 -0.18 -0.55 8.40 8.27 3isfA1 ASP 56 HA 0.02 -0.01 0.48 -0.75 4.63 4.37 3isfA1 ASP 56 HB2 0.00 0.08 0.14 -0.04 2.71 2.89 3isfA1 ASP 56 HB3 0.01 0.11 0.19 -0.04 2.70 2.97 3isfA1 LYS 57 H 0.05 0.53 -0.04 -0.55 8.42 8.41 3isfA1 LYS 57 HA 0.03 -0.01 0.39 -0.75 4.32 3.98 3isfA1 LYS 57 HB2 0.08 0.11 0.19 -0.04 1.87 2.20 3isfA1 LYS 57 HB3 0.05 -0.07 0.06 -0.04 1.79 1.79 3isfA1 LYS 57 HG2 0.03 -0.04 0.04 -0.04 1.46 1.45 3isfA1 LYS 57 HG3 0.04 0.12 0.09 -0.04 1.46 1.67 3isfA1 LYS 57 HD2 0.08 0.00 0.02 -0.04 1.69 1.76 3isfA1 LYS 57 HD3 0.04 -0.04 0.02 -0.04 1.68 1.66 3isfA1 LYS 57 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.97 3isfA1 LYS 57 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 3isfA1 LEU 58 H 0.05 0.53 -0.35 -0.55 8.37 8.05 3isfA1 LEU 58 HA 0.04 -0.05 0.33 -0.75 4.35 3.92 3isfA1 LEU 58 HB2 0.04 0.16 0.19 -0.04 1.64 1.99 3isfA1 LEU 58 HB3 0.04 -0.04 0.01 -0.04 1.64 1.61 3isfA1 LEU 58 HG 0.05 0.08 0.01 -0.04 1.64 1.74 3isfA1 LEU 58 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.72 3isfA1 LEU 58 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 3isfA1 ILE 59 H 0.03 0.68 -0.04 -0.55 8.25 8.37 3isfA1 ILE 59 HA 0.03 -0.03 0.45 -0.75 4.18 3.87 3isfA1 ILE 59 HB 0.02 0.11 0.18 -0.04 1.89 2.16 3isfA1 ILE 59 HG12 0.01 -0.09 -0.02 -0.04 1.49 1.35 3isfA1 ILE 59 HG13 0.02 0.09 0.05 -0.04 1.21 1.33 3isfA1 ILE 59 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 3isfA1 ILE 59 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.73 3isfA1 GLU 60 H 0.03 0.61 -0.10 -0.55 8.60 8.60 3isfA1 GLU 60 HA 0.04 0.03 0.37 -0.75 4.29 3.98 3isfA1 GLU 60 HB2 0.03 0.08 0.11 -0.04 2.09 2.27 3isfA1 GLU 60 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.92 3isfA1 GLU 60 HG2 0.02 -0.04 0.02 -0.04 2.34 2.29 3isfA1 GLU 60 HG3 0.02 0.24 0.09 -0.04 2.34 2.65 3isfA1 ARG 61 H 0.06 0.58 -0.11 -0.55 8.46 8.44 3isfA1 ARG 61 HA 0.15 0.02 0.50 -0.75 4.34 4.25 3isfA1 ARG 61 HB2 0.06 0.08 0.12 -0.04 1.90 2.12 3isfA1 ARG 61 HB3 0.07 0.09 0.13 -0.04 1.80 2.05 3isfA1 ARG 61 HG2 0.07 -0.04 -0.04 -0.04 1.67 1.63 3isfA1 ARG 61 HG3 0.11 -0.03 -0.14 -0.04 1.67 1.56 3isfA1 ARG 61 HD2 0.18 0.03 0.04 -0.04 3.22 3.43 3isfA1 ARG 61 HD3 0.06 0.02 -0.05 -0.04 3.22 3.22 3isfA1 ILE 62 H 0.06 0.65 -0.12 -0.55 8.25 8.29 3isfA1 ILE 62 HA 0.04 -0.06 0.24 -0.75 4.18 3.64 3isfA1 ILE 62 HB 0.03 0.18 0.12 -0.04 1.89 2.18 3isfA1 ILE 62 HG12 0.03 -0.10 -0.03 -0.04 1.49 1.35 3isfA1 ILE 62 HG13 0.04 0.12 0.06 -0.04 1.21 1.39 3isfA1 ILE 62 HG23 0.01 0.01 -0.42 -0.04 0.93 0.49 3isfA1 ILE 62 HD13 0.02 -0.03 -0.25 -0.04 0.88 0.59 3isfA1 LEU 63 H 0.06 0.50 -0.24 -0.55 8.37 8.14 3isfA1 LEU 63 HA 0.02 0.16 0.43 -0.75 4.35 4.21 3isfA1 LEU 63 HB2 0.06 0.10 0.17 -0.04 1.64 1.93 3isfA1 LEU 63 HB3 0.06 -0.02 -0.04 -0.04 1.64 1.59 3isfA1 LEU 63 HG 0.03 -0.03 0.03 -0.04 1.64 1.62 3isfA1 LEU 63 HD13 0.01 0.00 0.04 -0.04 0.93 0.95 3isfA1 LEU 63 HD23 0.03 0.00 -0.06 -0.04 0.89 0.81 3isfA1 PHE 64 H 0.20 0.48 -0.13 -0.55 8.34 8.33 3isfA1 PHE 64 HA 0.01 0.04 0.55 -0.75 4.62 4.46 3isfA1 PHE 64 HB2 0.01 -0.02 0.14 -0.04 3.15 3.23 3isfA1 PHE 64 HB3 0.01 0.03 0.21 -0.04 3.06 3.26 3isfA1 PHE 64 HD2 0.01 -0.01 -0.00 -0.04 7.28 7.23 3isfA1 PHE 64 HE2 0.01 -0.05 -0.02 -0.04 7.38 7.28 3isfA1 PHE 64 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.26 3isfA1 LEU 65 H 0.03 0.55 -0.22 -0.55 8.37 8.18 3isfA1 LEU 65 HA -0.34 0.11 0.51 -0.75 4.35 3.88 3isfA1 LEU 65 HB2 -0.00 0.06 0.09 -0.04 1.64 1.74 3isfA1 LEU 65 HB3 -0.05 -0.18 0.15 -0.04 1.64 1.53 3isfA1 LEU 65 HG 0.13 0.13 -0.00 -0.04 1.64 1.86 3isfA1 LEU 65 HD13 0.06 -0.06 -0.06 -0.04 0.93 0.83 3isfA1 LEU 65 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 3isfA1 GLU 66 H -0.07 0.35 -0.55 -0.55 8.60 7.79 3isfA1 GLU 66 HA -0.05 0.11 0.32 -0.75 4.29 3.92 3isfA1 GLU 66 HB2 -0.11 0.17 -0.58 -0.04 2.09 1.53 3isfA1 GLU 66 HB3 -0.05 -0.10 0.27 -0.04 1.99 2.07 3isfA1 GLU 66 HG2 -0.06 -0.06 0.06 -0.04 2.34 2.25 3isfA1 GLU 66 HG3 -0.04 -0.05 0.13 -0.04 2.34 2.34 3isfA1 GLY 67 H -0.02 0.46 -0.06 -0.55 8.43 8.26 3isfA1 GLY 67 HA2 -0.02 0.16 0.84 -0.51 4.01 4.48 3isfA1 GLY 67 HA3 -0.01 -0.08 0.26 -0.51 4.01 3.67 3isfA1 LEU 68 H -0.01 0.11 0.06 -0.55 8.37 7.98 3isfA1 LEU 68 HA -0.00 0.24 0.79 -0.75 4.35 4.62 3isfA1 LEU 68 HB2 -0.01 -0.07 0.13 -0.04 1.64 1.65 3isfA1 LEU 68 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.59 3isfA1 LEU 68 HG -0.01 -0.00 -0.09 -0.04 1.64 1.50 3isfA1 LEU 68 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3isfA1 LEU 68 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.80 3isfA1 PRO 69 HA 0.00 0.01 0.37 -0.51 4.44 4.32 3isfA1 PRO 69 HB2 0.00 -0.02 -0.03 -0.04 2.28 2.20 3isfA1 PRO 69 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 3isfA1 PRO 69 HG2 0.01 0.03 0.05 -0.04 2.03 2.09 3isfA1 PRO 69 HG3 0.02 0.07 0.02 -0.04 2.03 2.09 3isfA1 PRO 69 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 3isfA1 PRO 69 HD3 0.01 0.37 -0.01 -0.04 3.65 3.98 3isfA1 ASN 70 H -0.00 0.15 0.17 -0.55 8.53 8.29 3isfA1 ASN 70 HA -0.01 0.11 0.81 -0.75 4.76 4.92 3isfA1 ASN 70 HB2 -0.01 0.11 0.07 -0.04 2.88 3.00 3isfA1 ASN 70 HB3 -0.01 0.03 0.24 -0.04 2.79 3.01 3isfA1 ASN 70 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.98 3isfA1 ASN 70 HD22 -0.02 0.04 0.03 -0.04 7.74 7.76 3isfA1 LEU 71 H -0.01 0.29 0.06 -0.55 8.37 8.17 3isfA1 LEU 71 HA -0.01 0.24 0.87 -0.75 4.35 4.69 3isfA1 LEU 71 HB2 -0.01 0.02 0.01 -0.04 1.64 1.62 3isfA1 LEU 71 HB3 -0.01 0.02 0.10 -0.04 1.64 1.70 3isfA1 LEU 71 HG -0.01 0.04 -0.08 -0.04 1.64 1.56 3isfA1 LEU 71 HD13 -0.00 -0.03 -0.29 -0.04 0.93 0.57 3isfA1 LEU 71 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 3isfA1 GLN 72 H -0.01 -0.02 -0.17 -0.55 8.47 7.72 3isfA1 GLN 72 HA -0.01 0.19 0.50 -0.75 4.36 4.28 3isfA1 GLN 72 HB2 -0.01 0.00 0.03 -0.04 2.15 2.13 3isfA1 GLN 72 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 3isfA1 GLN 72 HG2 -0.01 -0.00 -0.04 -0.04 2.40 2.30 3isfA1 GLN 72 HG3 -0.01 0.00 -0.24 -0.04 2.39 2.10 3isfA1 GLN 72 HE21 -0.01 0.00 0.04 -0.04 6.97 6.96 3isfA1 GLN 72 HE22 -0.02 -0.00 0.15 -0.04 7.69 7.78 3isfA1 ASP 73 H -0.01 0.07 -0.14 -0.55 8.40 7.76 3isfA1 ASP 73 HA -0.02 0.13 0.45 -0.75 4.63 4.43 3isfA1 ASP 73 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.76 3isfA1 ASP 73 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.66 3isfA1 LEU 74 H -0.02 0.24 0.18 -0.55 8.37 8.23 3isfA1 LEU 74 HA -0.02 0.13 0.92 -0.75 4.35 4.62 3isfA1 LEU 74 HB2 -0.02 0.06 -0.08 -0.04 1.64 1.55 3isfA1 LEU 74 HB3 -0.02 -0.02 0.15 -0.04 1.64 1.70 3isfA1 LEU 74 HG -0.03 0.25 -0.24 -0.04 1.64 1.58 3isfA1 LEU 74 HD13 -0.04 -0.03 -0.12 -0.04 0.93 0.70 3isfA1 LEU 74 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.76 3isfA1 GLY 75 H -0.02 0.13 0.02 -0.55 8.43 8.01 3isfA1 GLY 75 HA2 -0.01 0.07 0.33 -0.51 4.01 3.89 3isfA1 GLY 75 HA3 -0.02 0.00 0.28 -0.51 4.01 3.77 3isfA1 LYS 76 H -0.01 0.09 0.11 -0.55 8.42 8.05 3isfA1 LYS 76 HA -0.02 0.10 0.52 -0.75 4.32 4.17 3isfA1 LYS 76 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.89 3isfA1 LYS 76 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.79 3isfA1 LYS 76 HG2 -0.00 -0.04 -0.05 -0.04 1.46 1.32 3isfA1 LYS 76 HG3 -0.00 0.13 -0.36 -0.04 1.46 1.18 3isfA1 LYS 76 HD2 -0.01 -0.04 0.11 -0.04 1.69 1.71 3isfA1 LYS 76 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 3isfA1 LYS 76 HE2 -0.00 0.04 0.04 -0.04 2.99 3.03 3isfA1 LYS 76 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 3isfA1 LEU 77 H -0.03 0.18 0.18 -0.55 8.37 8.16 3isfA1 LEU 77 HA -0.05 0.05 0.54 -0.75 4.35 4.14 3isfA1 LEU 77 HB2 -0.04 0.00 0.14 -0.04 1.64 1.70 3isfA1 LEU 77 HB3 -0.07 -0.01 -0.15 -0.04 1.64 1.37 3isfA1 LEU 77 HG -0.09 -0.02 -0.06 -0.04 1.64 1.44 3isfA1 LEU 77 HD13 -0.05 0.03 -0.06 -0.04 0.93 0.80 3isfA1 LEU 77 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 3isfA1 LEU 78 H -0.02 0.18 0.08 -0.55 8.37 8.07 3isfA1 LEU 78 HA 0.02 0.18 0.88 -0.75 4.35 4.68 3isfA1 LEU 78 HB2 0.08 0.00 0.16 -0.04 1.64 1.84 3isfA1 LEU 78 HB3 0.06 -0.02 0.03 -0.04 1.64 1.67 3isfA1 LEU 78 HG 0.02 0.05 -0.03 -0.04 1.64 1.64 3isfA1 LEU 78 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 3isfA1 LEU 78 HD23 0.02 0.03 -0.19 -0.04 0.89 0.70 3isfA1 ILE 79 H 0.02 0.28 -0.01 -0.55 8.25 7.99 3isfA1 ILE 79 HA 0.13 0.15 0.87 -0.75 4.18 4.57 3isfA1 ILE 79 HB 0.02 0.00 0.05 -0.04 1.89 1.92 3isfA1 ILE 79 HG12 -0.04 -0.01 -0.27 -0.04 1.49 1.12 3isfA1 ILE 79 HG13 -0.05 0.04 -0.08 -0.04 1.21 1.08 3isfA1 ILE 79 HG23 0.02 0.05 -0.13 -0.04 0.93 0.83 3isfA1 ILE 79 HD13 -0.21 0.03 -0.19 -0.04 0.88 0.46 3isfA1 GLY 80 H 0.51 0.14 0.11 -0.55 8.43 8.64 3isfA1 GLY 80 HA2 0.07 0.12 0.47 -0.51 4.01 4.15 3isfA1 GLY 80 HA3 0.01 -0.07 0.09 -0.51 4.01 3.53 3isfA1 GLU 81 H 0.06 0.06 0.14 -0.55 8.60 8.32 3isfA1 GLU 81 HA 0.17 0.29 0.92 -0.75 4.29 4.91 3isfA1 GLU 81 HB2 0.05 -0.05 0.03 -0.04 2.09 2.08 3isfA1 GLU 81 HB3 0.09 0.04 0.14 -0.04 1.99 2.21 3isfA1 GLU 81 HG2 0.07 0.07 -0.06 -0.04 2.34 2.38 3isfA1 GLU 81 HG3 0.06 -0.03 -0.15 -0.04 2.34 2.18 3isfA1 ASN 82 H 0.08 0.06 0.07 -0.55 8.53 8.20 3isfA1 ASN 82 HA -0.01 0.25 0.35 -0.75 4.76 4.60 3isfA1 ASN 82 HB2 -0.11 -0.03 0.17 -0.04 2.88 2.87 3isfA1 ASN 82 HB3 -0.09 0.26 -0.00 -0.04 2.79 2.91 3isfA1 ASN 82 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.96 3isfA1 ASN 82 HD22 -0.04 0.14 -0.05 -0.04 7.74 7.74 3isfA1 THR 83 H 0.11 0.25 0.12 -0.55 8.28 8.21 3isfA1 THR 83 HA 0.56 0.10 0.17 -0.75 4.39 4.46 3isfA1 THR 83 HB 0.21 -0.00 0.12 -0.04 4.32 4.61 3isfA1 THR 83 HG23 0.35 0.03 -0.11 -0.04 1.22 1.45 3isfA1 GLN 84 H 0.07 0.12 -0.06 -0.55 8.47 8.05 3isfA1 GLN 84 HA 0.01 0.11 0.42 -0.75 4.36 4.15 3isfA1 GLN 84 HB2 0.00 -0.00 0.04 -0.04 2.15 2.14 3isfA1 GLN 84 HB3 -0.02 0.08 0.07 -0.04 2.02 2.10 3isfA1 GLN 84 HG2 -0.04 0.07 0.04 -0.04 2.40 2.43 3isfA1 GLN 84 HG3 0.02 -0.14 0.11 -0.04 2.39 2.34 3isfA1 GLN 84 HE21 -0.03 0.04 0.01 -0.04 6.97 6.95 3isfA1 GLN 84 HE22 -0.05 0.03 0.01 -0.04 7.69 7.64 3isfA1 GLU 85 H 0.04 0.08 -0.21 -0.55 8.60 7.96 3isfA1 GLU 85 HA 0.02 0.11 0.40 -0.75 4.29 4.07 3isfA1 GLU 85 HB2 0.03 -0.12 0.17 -0.04 2.09 2.13 3isfA1 GLU 85 HB3 0.03 0.04 0.03 -0.04 1.99 2.06 3isfA1 GLU 85 HG2 0.02 0.08 0.03 -0.04 2.34 2.42 3isfA1 GLU 85 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 3isfA1 MET 86 H 0.01 0.56 -0.14 -0.55 8.47 8.36 3isfA1 MET 86 HA -0.26 -0.01 0.41 -0.75 4.52 3.91 3isfA1 MET 86 HB2 -0.12 0.11 0.08 -0.04 2.15 2.18 3isfA1 MET 86 HB3 -1.17 0.02 0.01 -0.04 2.03 0.85 3isfA1 MET 86 HG2 -0.73 0.00 -0.02 -0.04 2.63 1.84 3isfA1 MET 86 HG3 -0.16 -0.15 -0.09 -0.04 2.56 2.12 3isfA1 MET 86 HE3 -1.59 0.02 -0.04 -0.04 2.10 0.45 3isfA1 LEU 87 H 0.14 0.57 -0.09 -0.55 8.37 8.45 3isfA1 LEU 87 HA 0.20 0.04 0.43 -0.75 4.35 4.27 3isfA1 LEU 87 HB2 0.04 0.09 0.17 -0.04 1.64 1.90 3isfA1 LEU 87 HB3 0.02 -0.01 0.06 -0.04 1.64 1.67 3isfA1 LEU 87 HG 0.37 0.04 0.06 -0.04 1.64 2.07 3isfA1 LEU 87 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.68 3isfA1 LEU 87 HD23 0.10 -0.00 -0.00 -0.04 0.89 0.95 3isfA1 GLN 88 H 0.04 0.44 -0.19 -0.55 8.47 8.21 3isfA1 GLN 88 HA 0.02 0.02 0.38 -0.75 4.36 4.02 3isfA1 GLN 88 HB2 0.01 0.05 0.11 -0.04 2.15 2.28 3isfA1 GLN 88 HB3 0.03 0.04 0.14 -0.04 2.02 2.18 3isfA1 GLN 88 HG2 0.01 0.00 -0.02 -0.04 2.40 2.35 3isfA1 GLN 88 HG3 0.02 -0.02 -0.15 -0.04 2.39 2.20 3isfA1 GLN 88 HE21 0.00 0.02 0.00 -0.04 6.97 6.96 3isfA1 GLN 88 HE22 0.02 -0.04 0.03 -0.04 7.69 7.65 3isfA1 CYS 89 H 0.07 0.77 0.01 -0.55 8.50 8.80 3isfA1 CYS 89 HA 0.08 -0.01 0.57 -0.75 4.58 4.47 3isfA1 CYS 89 HB2 0.21 0.11 0.11 -0.04 2.97 3.36 3isfA1 CYS 89 HB3 0.17 0.05 -0.03 -0.04 2.97 3.12 3isfA1 ASP 90 H 0.17 0.53 -0.23 -0.55 8.40 8.31 3isfA1 ASP 90 HA 0.35 0.01 0.48 -0.75 4.63 4.72 3isfA1 ASP 90 HB2 0.15 0.12 0.17 -0.04 2.71 3.11 3isfA1 ASP 90 HB3 0.07 -0.07 0.03 -0.04 2.70 2.69 3isfA1 LEU 91 H 0.06 0.50 -0.16 -0.55 8.37 8.22 3isfA1 LEU 91 HA -0.02 -0.02 0.37 -0.75 4.35 3.92 3isfA1 LEU 91 HB2 -0.01 0.04 0.10 -0.04 1.64 1.74 3isfA1 LEU 91 HB3 0.02 0.12 0.22 -0.04 1.64 1.95 3isfA1 LEU 91 HG 0.00 -0.00 -0.10 -0.04 1.64 1.50 3isfA1 LEU 91 HD13 -0.01 -0.02 0.07 -0.04 0.93 0.92 3isfA1 LEU 91 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.78 3isfA1 ASN 92 H 0.05 0.69 -0.01 -0.55 8.53 8.71 3isfA1 ASN 92 HA 0.03 -0.02 0.34 -0.75 4.76 4.35 3isfA1 ASN 92 HB2 0.05 0.09 0.20 -0.04 2.88 3.18 3isfA1 ASN 92 HB3 0.03 -0.04 0.03 -0.04 2.79 2.78 3isfA1 ASN 92 HD21 0.03 -0.05 -0.08 -0.04 7.03 6.89 3isfA1 ASN 92 HD22 0.04 -0.02 -0.02 -0.04 7.74 7.69 3isfA1 LEU 93 H 0.08 0.60 -0.19 -0.55 8.37 8.32 3isfA1 LEU 93 HA 0.05 -0.02 0.50 -0.75 4.35 4.13 3isfA1 LEU 93 HB2 0.09 0.10 0.19 -0.04 1.64 1.97 3isfA1 LEU 93 HB3 0.16 0.13 0.18 -0.04 1.64 2.07 3isfA1 LEU 93 HG 0.04 -0.05 -0.02 -0.04 1.64 1.57 3isfA1 LEU 93 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 3isfA1 LEU 93 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.71 3isfA1 GLU 94 H 0.08 0.55 -0.10 -0.55 8.60 8.58 3isfA1 GLU 94 HA 0.09 -0.02 0.38 -0.75 4.29 3.98 3isfA1 GLU 94 HB2 0.00 0.11 0.17 -0.04 2.09 2.34 3isfA1 GLU 94 HB3 0.04 -0.06 0.04 -0.04 1.99 1.98 3isfA1 GLU 94 HG2 0.12 0.14 0.08 -0.04 2.34 2.64 3isfA1 GLU 94 HG3 -0.25 -0.04 -0.05 -0.04 2.34 1.96 3isfA1 LEU 95 H 0.03 0.69 -0.05 -0.55 8.37 8.50 3isfA1 LEU 95 HA 0.03 -0.02 0.50 -0.75 4.35 4.10 3isfA1 LEU 95 HB2 0.02 0.14 0.16 -0.04 1.64 1.91 3isfA1 LEU 95 HB3 0.02 -0.05 0.05 -0.04 1.64 1.61 3isfA1 LEU 95 HG 0.02 0.12 0.05 -0.04 1.64 1.79 3isfA1 LEU 95 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 3isfA1 LEU 95 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 3isfA1 LYS 96 H 0.03 0.53 -0.14 -0.55 8.42 8.29 3isfA1 LYS 96 HA 0.02 0.02 0.65 -0.75 4.32 4.27 3isfA1 LYS 96 HB2 0.02 -0.03 0.12 -0.04 1.87 1.94 3isfA1 LYS 96 HB3 0.03 0.16 0.23 -0.04 1.79 2.16 3isfA1 LYS 96 HG2 0.02 -0.01 0.01 -0.04 1.46 1.43 3isfA1 LYS 96 HG3 0.02 -0.00 -0.27 -0.04 1.46 1.17 3isfA1 LYS 96 HD2 0.02 -0.09 0.05 -0.04 1.69 1.63 3isfA1 LYS 96 HD3 0.02 0.01 0.07 -0.04 1.68 1.73 3isfA1 LYS 96 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 3isfA1 LYS 96 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 3isfA1 ALA 97 H 0.04 0.64 0.03 -0.55 8.40 8.56 3isfA1 ALA 97 HA 0.03 -0.01 0.37 -0.75 4.34 3.98 3isfA1 ALA 97 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 3isfA1 THR 98 H 0.04 0.60 -0.21 -0.55 8.28 8.16 3isfA1 THR 98 HA 0.02 -0.03 0.53 -0.75 4.39 4.16 3isfA1 THR 98 HB 0.03 0.47 0.27 -0.04 4.32 5.06 3isfA1 THR 98 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 3isfA1 LYS 99 H 0.02 0.48 -0.09 -0.55 8.42 8.28 3isfA1 LYS 99 HA 0.02 -0.00 0.57 -0.75 4.32 4.15 3isfA1 LYS 99 HB2 0.02 0.01 0.17 -0.04 1.87 2.03 3isfA1 LYS 99 HB3 0.02 0.19 0.24 -0.04 1.79 2.21 3isfA1 LYS 99 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.28 3isfA1 LYS 99 HG3 0.02 -0.06 0.05 -0.04 1.46 1.43 3isfA1 LYS 99 HD2 0.02 -0.01 0.03 -0.04 1.69 1.68 3isfA1 LYS 99 HD3 0.02 0.04 0.05 -0.04 1.68 1.74 3isfA1 LYS 99 HE2 0.02 0.00 -0.01 -0.04 2.99 2.95 3isfA1 LYS 99 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 3isfA1 ASP 100 H 0.03 0.46 -0.25 -0.55 8.40 8.09 3isfA1 ASP 100 HA 0.05 -0.01 0.30 -0.75 4.63 4.22 3isfA1 ASP 100 HB2 0.03 0.13 0.14 -0.04 2.71 2.97 3isfA1 ASP 100 HB3 0.05 -0.06 -0.00 -0.04 2.70 2.65 3isfA1 LEU 101 H 0.02 0.52 -0.14 -0.55 8.37 8.22 3isfA1 LEU 101 HA 0.00 -0.00 0.48 -0.75 4.35 4.08 3isfA1 LEU 101 HB2 0.01 0.14 0.25 -0.04 1.64 2.00 3isfA1 LEU 101 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 3isfA1 LEU 101 HG -0.01 -0.01 0.01 -0.04 1.64 1.58 3isfA1 LEU 101 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 3isfA1 LEU 101 HD23 0.00 0.02 -0.11 -0.04 0.89 0.76 3isfA1 ARG 102 H 0.01 0.62 -0.06 -0.55 8.46 8.47 3isfA1 ARG 102 HA -0.01 -0.02 0.50 -0.75 4.34 4.06 3isfA1 ARG 102 HB2 0.01 0.14 0.21 -0.04 1.90 2.22 3isfA1 ARG 102 HB3 0.00 -0.05 0.06 -0.04 1.80 1.77 3isfA1 ARG 102 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 3isfA1 ARG 102 HG3 0.01 0.13 0.11 -0.04 1.67 1.89 3isfA1 ARG 102 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 3isfA1 ARG 102 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 3isfA1 GLU 103 H -0.00 0.57 -0.13 -0.55 8.60 8.49 3isfA1 GLU 103 HA -0.02 -0.01 0.32 -0.75 4.29 3.83 3isfA1 GLU 103 HB2 0.04 0.11 0.16 -0.04 2.09 2.35 3isfA1 GLU 103 HB3 0.06 -0.06 0.04 -0.04 1.99 1.99 3isfA1 GLU 103 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 3isfA1 GLU 103 HG3 0.02 0.15 0.08 -0.04 2.34 2.54 3isfA1 ALA 104 H -0.09 0.57 -0.20 -0.55 8.40 8.13 3isfA1 ALA 104 HA -0.95 -0.03 0.40 -0.75 4.34 3.01 3isfA1 ALA 104 HB3 -0.06 0.02 0.10 -0.04 1.41 1.42 3isfA1 ILE 105 H -0.06 0.63 -0.15 -0.55 8.25 8.12 3isfA1 ILE 105 HA -0.02 -0.05 0.46 -0.75 4.18 3.81 3isfA1 ILE 105 HB -0.01 0.13 0.18 -0.04 1.89 2.15 3isfA1 ILE 105 HG12 0.00 -0.04 0.04 -0.04 1.49 1.45 3isfA1 ILE 105 HG13 -0.01 0.05 0.02 -0.04 1.21 1.23 3isfA1 ILE 105 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 3isfA1 ILE 105 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.61 3isfA1 VAL 106 H -0.04 0.58 -0.08 -0.55 8.24 8.15 3isfA1 VAL 106 HA -0.00 -0.00 0.44 -0.75 4.13 3.81 3isfA1 VAL 106 HB -0.02 0.22 0.16 -0.04 2.12 2.44 3isfA1 VAL 106 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 3isfA1 VAL 106 HG23 0.00 0.05 0.05 -0.04 0.95 1.01 3isfA1 HIS 107 H -0.04 0.44 -0.23 -0.55 8.41 8.03 3isfA1 HIS 107 HA -0.04 0.04 0.48 -0.75 4.63 4.36 3isfA1 HIS 107 HB2 -0.07 0.05 0.09 -0.04 3.26 3.29 3isfA1 HIS 107 HB3 -0.22 0.10 0.11 -0.04 3.20 3.15 3isfA1 HIS 107 HD2 0.07 -0.01 -0.26 -0.04 6.97 6.72 3isfA1 HIS 107 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 3isfA1 CYS 108 H -0.03 0.59 -0.03 -0.55 8.50 8.48 3isfA1 CYS 108 HA -0.11 -0.07 0.47 -0.75 4.58 4.11 3isfA1 CYS 108 HB2 -0.02 0.08 0.13 -0.04 2.97 3.12 3isfA1 CYS 108 HB3 -0.04 0.14 0.08 -0.04 2.97 3.11 3isfA1 GLU 109 H -0.04 0.71 -0.17 -0.55 8.60 8.56 3isfA1 GLU 109 HA 0.02 -0.05 0.38 -0.75 4.29 3.89 3isfA1 GLU 109 HB2 0.05 0.00 0.10 -0.04 2.09 2.20 3isfA1 GLU 109 HB3 0.01 0.19 0.19 -0.04 1.99 2.33 3isfA1 GLU 109 HG2 0.07 -0.01 -0.01 -0.04 2.34 2.34 3isfA1 GLU 109 HG3 0.11 0.02 -0.15 -0.04 2.34 2.27 3isfA1 GLN 110 H -0.11 0.48 -0.12 -0.55 8.47 8.18 3isfA1 GLN 110 HA -0.05 0.01 0.32 -0.75 4.36 3.88 3isfA1 GLN 110 HB2 -0.07 0.04 0.16 -0.04 2.15 2.23 3isfA1 GLN 110 HB3 -0.27 0.09 0.21 -0.04 2.02 2.01 3isfA1 GLN 110 HG2 -0.14 0.00 -0.06 -0.04 2.40 2.16 3isfA1 GLN 110 HG3 -0.05 -0.02 0.05 -0.04 2.39 2.33 3isfA1 GLN 110 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.93 3isfA1 GLN 110 HE22 -0.07 0.01 -0.04 -0.04 7.69 7.54 3isfA1 VAL 111 H -0.33 0.40 -0.18 -0.55 8.24 7.58 3isfA1 VAL 111 HA -0.44 0.24 0.78 -0.75 4.13 3.95 3isfA1 VAL 111 HB -0.20 -0.01 0.20 -0.04 2.12 2.07 3isfA1 VAL 111 HG13 -0.35 0.00 -0.02 -0.04 0.97 0.57 3isfA1 VAL 111 HG23 -0.21 -0.01 0.03 -0.04 0.95 0.73 3isfA1 HIS 112 H -0.20 0.44 -0.45 -0.55 8.41 7.65 3isfA1 HIS 112 HA -1.11 0.04 0.32 -0.75 4.63 3.13 3isfA1 HIS 112 HB2 -0.17 0.20 0.09 -0.04 3.26 3.34 3isfA1 HIS 112 HB3 -0.21 -0.11 0.23 -0.04 3.20 3.06 3isfA1 HIS 112 HD2 -0.00 -0.03 -0.01 -0.04 6.97 6.87 3isfA1 HIS 112 HE1 0.02 -0.04 0.04 -0.04 7.75 7.72 3isfA1 ASP 113 H -0.26 0.39 -0.21 -0.55 8.40 7.78 3isfA1 ASP 113 HA -0.10 0.17 0.89 -0.75 4.63 4.83 3isfA1 ASP 113 HB2 -0.07 0.09 0.10 -0.04 2.71 2.79 3isfA1 ASP 113 HB3 -0.06 -0.05 0.24 -0.04 2.70 2.79 3isfA1 TYR 114 H -0.13 0.46 -0.08 -0.55 8.29 7.99 3isfA1 TYR 114 HA 0.02 0.09 0.28 -0.75 4.56 4.20 3isfA1 TYR 114 HB2 0.02 0.03 0.05 -0.04 3.06 3.12 3isfA1 TYR 114 HB3 0.01 0.00 0.04 -0.04 2.98 2.99 3isfA1 TYR 114 HD2 0.01 -0.02 -0.01 -0.04 7.15 7.09 3isfA1 TYR 114 HE2 -0.04 0.03 0.05 -0.04 6.85 6.85 3isfA1 VAL 115 H 0.11 0.15 -0.08 -0.55 8.24 7.88 3isfA1 VAL 115 HA 0.07 0.14 0.69 -0.75 4.13 4.27 3isfA1 VAL 115 HB 0.08 0.02 0.07 -0.04 2.12 2.25 3isfA1 VAL 115 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 3isfA1 VAL 115 HG23 0.07 0.02 0.04 -0.04 0.95 1.04 3isfA1 SER 116 H 0.05 0.13 -0.20 -0.55 8.46 7.90 3isfA1 SER 116 HA 0.05 0.08 0.38 -0.75 4.49 4.24 3isfA1 SER 116 HB2 0.03 0.08 0.07 -0.04 3.95 4.09 3isfA1 SER 116 HB3 0.05 0.01 0.00 -0.04 3.93 3.94 3isfA1 ARG 117 H 0.04 0.44 -0.23 -0.55 8.46 8.16 3isfA1 ARG 117 HA 0.02 0.02 0.38 -0.75 4.34 4.01 3isfA1 ARG 117 HB2 0.04 0.00 0.03 -0.04 1.90 1.93 3isfA1 ARG 117 HB3 0.11 0.08 0.11 -0.04 1.80 2.05 3isfA1 ARG 117 HG2 0.06 0.02 -0.34 -0.04 1.67 1.37 3isfA1 ARG 117 HG3 0.04 -0.07 -0.03 -0.04 1.67 1.56 3isfA1 ARG 117 HD2 0.07 0.03 -0.04 -0.04 3.22 3.24 3isfA1 ARG 117 HD3 0.16 0.01 -0.05 -0.04 3.22 3.30 3isfA1 ASP 118 H 0.06 0.53 -0.20 -0.55 8.40 8.25 3isfA1 ASP 118 HA 0.03 -0.00 0.38 -0.75 4.63 4.29 3isfA1 ASP 118 HB2 0.05 0.16 0.19 -0.04 2.71 3.07 3isfA1 ASP 118 HB3 0.04 0.07 0.13 -0.04 2.70 2.89 3isfA1 LEU 119 H 0.03 0.55 -0.14 -0.55 8.37 8.27 3isfA1 LEU 119 HA 0.02 0.01 0.48 -0.75 4.35 4.12 3isfA1 LEU 119 HB2 0.03 0.03 0.10 -0.04 1.64 1.75 3isfA1 LEU 119 HB3 0.03 0.10 0.16 -0.04 1.64 1.89 3isfA1 LEU 119 HG 0.03 -0.02 0.01 -0.04 1.64 1.62 3isfA1 LEU 119 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.82 3isfA1 LEU 119 HD23 0.02 -0.02 -0.22 -0.04 0.89 0.63 3isfA1 LEU 120 H 0.02 0.61 -0.15 -0.55 8.37 8.31 3isfA1 LEU 120 HA -0.01 -0.02 0.42 -0.75 4.35 3.99 3isfA1 LEU 120 HB2 0.01 0.14 0.18 -0.04 1.64 1.93 3isfA1 LEU 120 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.57 3isfA1 LEU 120 HG 0.02 0.09 0.04 -0.04 1.64 1.74 3isfA1 LEU 120 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.73 3isfA1 LEU 120 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3isfA1 LYS 121 H 0.01 0.73 -0.05 -0.55 8.42 8.56 3isfA1 LYS 121 HA 0.00 -0.01 0.53 -0.75 4.32 4.09 3isfA1 LYS 121 HB2 0.02 0.04 0.08 -0.04 1.87 1.97 3isfA1 LYS 121 HB3 0.02 0.14 0.13 -0.04 1.79 2.03 3isfA1 LYS 121 HG2 0.01 -0.09 0.06 -0.04 1.46 1.41 3isfA1 LYS 121 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 3isfA1 LYS 121 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 3isfA1 LYS 121 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 3isfA1 LYS 121 HE2 0.01 0.11 -0.41 -0.04 2.99 2.67 3isfA1 LYS 121 HE3 0.01 -0.06 -0.13 -0.04 2.99 2.77 3isfA1 ASP 122 H 0.00 0.47 -0.29 -0.55 8.40 8.04 3isfA1 ASP 122 HA 0.01 -0.00 0.46 -0.75 4.63 4.34 3isfA1 ASP 122 HB2 0.01 0.19 0.24 -0.04 2.71 3.12 3isfA1 ASP 122 HB3 0.03 -0.06 0.06 -0.04 2.70 2.69 3isfA1 ILE 123 H -0.06 0.45 -0.04 -0.55 8.25 8.06 3isfA1 ILE 123 HA -0.36 0.00 0.44 -0.75 4.18 3.51 3isfA1 ILE 123 HB -0.11 0.11 0.15 -0.04 1.89 1.99 3isfA1 ILE 123 HG12 -0.42 -0.05 0.05 -0.04 1.49 1.03 3isfA1 ILE 123 HG13 -0.09 0.11 0.11 -0.04 1.21 1.30 3isfA1 ILE 123 HG23 -0.33 -0.02 -0.10 -0.04 0.93 0.44 3isfA1 ILE 123 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76 3isfA1 LEU 124 H -0.04 0.64 -0.16 -0.55 8.37 8.26 3isfA1 LEU 124 HA -0.01 -0.02 0.52 -0.75 4.35 4.09 3isfA1 LEU 124 HB2 -0.01 0.07 0.12 -0.04 1.64 1.78 3isfA1 LEU 124 HB3 -0.00 0.15 0.17 -0.04 1.64 1.92 3isfA1 LEU 124 HG 0.01 -0.02 -0.16 -0.04 1.64 1.43 3isfA1 LEU 124 HD13 0.01 -0.02 0.07 -0.04 0.93 0.95 3isfA1 LEU 124 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 3isfA1 GLU 125 H 0.00 0.59 -0.16 -0.55 8.60 8.49 3isfA1 GLU 125 HA 0.03 0.02 0.47 -0.75 4.29 4.05 3isfA1 GLU 125 HB2 0.02 0.08 0.15 -0.04 2.09 2.30 3isfA1 GLU 125 HB3 0.02 0.10 0.16 -0.04 1.99 2.23 3isfA1 GLU 125 HG2 0.04 -0.05 -0.19 -0.04 2.34 2.10 3isfA1 GLU 125 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 3isfA1 SER 126 H 0.02 0.50 -0.10 -0.55 8.46 8.34 3isfA1 SER 126 HA 0.08 0.00 0.49 -0.75 4.49 4.30 3isfA1 SER 126 HB2 0.14 0.00 0.11 -0.04 3.95 4.16 3isfA1 SER 126 HB3 0.02 0.00 0.18 -0.04 3.93 4.08 3isfA1 GLU 127 H 0.03 0.56 -0.21 -0.55 8.60 8.43 3isfA1 GLU 127 HA 0.18 0.03 0.48 -0.75 4.29 4.23 3isfA1 GLU 127 HB2 0.05 0.06 0.16 -0.04 2.09 2.32 3isfA1 GLU 127 HB3 0.10 -0.06 0.11 -0.04 1.99 2.10 3isfA1 GLU 127 HG2 -0.03 0.45 0.04 -0.04 2.34 2.76 3isfA1 GLU 127 HG3 0.03 -0.05 -0.07 -0.04 2.34 2.21 3isfA1 GLU 128 H 0.06 0.69 -0.04 -0.55 8.60 8.75 3isfA1 GLU 128 HA 0.06 -0.01 0.38 -0.75 4.29 3.97 3isfA1 GLU 128 HB2 0.04 0.13 0.21 -0.04 2.09 2.44 3isfA1 GLU 128 HB3 0.04 -0.05 0.03 -0.04 1.99 1.98 3isfA1 GLU 128 HG2 0.04 -0.06 0.04 -0.04 2.34 2.32 3isfA1 GLU 128 HG3 0.03 0.09 0.07 -0.04 2.34 2.49 3isfA1 GLU 129 H 0.08 0.58 -0.11 -0.55 8.60 8.62 3isfA1 GLU 129 HA 0.09 0.01 0.53 -0.75 4.29 4.17 3isfA1 GLU 129 HB2 0.09 0.09 0.13 -0.04 2.09 2.36 3isfA1 GLU 129 HB3 0.09 -0.04 0.06 -0.04 1.99 2.06 3isfA1 GLU 129 HG2 0.06 -0.04 0.04 -0.04 2.34 2.35 3isfA1 GLU 129 HG3 0.06 0.22 0.11 -0.04 2.34 2.69 3isfA1 HIS 130 H 0.21 0.43 -0.32 -0.55 8.41 8.18 3isfA1 HIS 130 HA 0.14 0.01 0.54 -0.75 4.63 4.56 3isfA1 HIS 130 HB2 0.09 0.07 0.14 -0.04 3.26 3.52 3isfA1 HIS 130 HB3 0.11 0.12 0.19 -0.04 3.20 3.58 3isfA1 HIS 130 HD2 0.14 0.01 0.00 -0.04 6.97 7.08 3isfA1 HIS 130 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 3isfA1 ILE 131 H 0.12 0.58 0.01 -0.55 8.25 8.41 3isfA1 ILE 131 HA -0.02 -0.04 0.43 -0.75 4.18 3.81 3isfA1 ILE 131 HB 0.05 0.14 0.21 -0.04 1.89 2.25 3isfA1 ILE 131 HG12 0.00 -0.05 0.01 -0.04 1.49 1.41 3isfA1 ILE 131 HG13 0.04 0.14 0.04 -0.04 1.21 1.39 3isfA1 ILE 131 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 3isfA1 ILE 131 HD13 0.03 0.00 -0.13 -0.04 0.88 0.75 3isfA1 ASP 132 H 0.09 0.64 -0.16 -0.55 8.40 8.43 3isfA1 ASP 132 HA 0.03 -0.02 0.38 -0.75 4.63 4.27 3isfA1 ASP 132 HB2 0.06 0.02 0.12 -0.04 2.71 2.87 3isfA1 ASP 132 HB3 0.10 0.16 0.17 -0.04 2.70 3.09 3isfA1 TYR 133 H 0.25 0.57 -0.11 -0.55 8.29 8.45 3isfA1 TYR 133 HA 0.03 0.00 0.50 -0.75 4.56 4.34 3isfA1 TYR 133 HB2 0.10 -0.00 0.13 -0.04 3.06 3.25 3isfA1 TYR 133 HB3 0.21 0.12 0.23 -0.04 2.98 3.50 3isfA1 TYR 133 HD2 0.06 0.03 -0.05 -0.04 7.15 7.16 3isfA1 TYR 133 HE2 -0.21 -0.01 -0.05 -0.04 6.85 6.55 3isfA1 LEU 134 H 0.15 0.67 -0.11 -0.55 8.37 8.53 3isfA1 LEU 134 HA -0.21 -0.04 0.42 -0.75 4.35 3.77 3isfA1 LEU 134 HB2 -0.02 0.20 0.25 -0.04 1.64 2.02 3isfA1 LEU 134 HB3 -0.04 -0.05 -0.03 -0.04 1.64 1.48 3isfA1 LEU 134 HG -0.03 0.02 -0.00 -0.04 1.64 1.58 3isfA1 LEU 134 HD13 0.19 -0.03 0.02 -0.04 0.93 1.07 3isfA1 LEU 134 HD23 -0.48 0.02 -0.19 -0.04 0.89 0.20 3isfA1 GLU 135 H -0.04 0.90 0.12 -0.55 8.60 9.03 3isfA1 GLU 135 HA -0.06 -0.04 0.50 -0.75 4.29 3.94 3isfA1 GLU 135 HB2 -0.02 0.10 0.11 -0.04 2.09 2.24 3isfA1 GLU 135 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.89 3isfA1 GLU 135 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.26 3isfA1 GLU 135 HG3 -0.02 0.12 0.08 -0.04 2.34 2.49 3isfA1 THR 136 H -0.09 0.63 -0.29 -0.55 8.28 7.98 3isfA1 THR 136 HA -0.07 -0.02 0.50 -0.75 4.39 4.04 3isfA1 THR 136 HB -0.16 0.18 0.19 -0.04 4.32 4.50 3isfA1 THR 136 HG23 -0.03 -0.03 -0.04 -0.04 1.22 1.07 3isfA1 GLN 137 H -0.34 0.56 -0.04 -0.55 8.47 8.10 3isfA1 GLN 137 HA -0.20 0.02 0.37 -0.75 4.36 3.80 3isfA1 GLN 137 HB2 -0.33 0.03 0.12 -0.04 2.15 1.94 3isfA1 GLN 137 HB3 -0.31 -0.08 0.02 -0.04 2.02 1.61 3isfA1 GLN 137 HG2 -1.21 0.28 0.06 -0.04 2.40 1.49 3isfA1 GLN 137 HG3 -0.58 -0.07 -0.00 -0.04 2.39 1.69 3isfA1 GLN 137 HE21 0.14 0.01 -0.04 -0.04 6.97 7.04 3isfA1 GLN 137 HE22 0.22 -0.04 -0.01 -0.04 7.69 7.82 3isfA1 LEU 138 H -0.20 0.57 -0.13 -0.55 8.37 8.07 3isfA1 LEU 138 HA -0.21 -0.05 0.45 -0.75 4.35 3.79 3isfA1 LEU 138 HB2 -0.11 0.18 0.19 -0.04 1.64 1.86 3isfA1 LEU 138 HB3 -0.09 -0.02 -0.03 -0.04 1.64 1.45 3isfA1 LEU 138 HG -0.06 -0.03 0.01 -0.04 1.64 1.51 3isfA1 LEU 138 HD13 -0.10 -0.02 0.02 -0.04 0.93 0.78 3isfA1 LEU 138 HD23 -0.05 0.04 -0.10 -0.04 0.89 0.73 3isfA1 GLY 139 H -0.12 0.64 -0.10 -0.55 8.43 8.30 3isfA1 GLY 139 HA2 -0.07 -0.02 0.49 -0.51 4.01 3.90 3isfA1 GLY 139 HA3 -0.07 0.09 0.33 -0.51 4.01 3.85 3isfA1 LEU 140 H -0.14 0.57 -0.19 -0.55 8.37 8.07 3isfA1 LEU 140 HA -0.02 0.00 0.34 -0.75 4.35 3.92 3isfA1 LEU 140 HB2 -0.06 0.12 0.14 -0.04 1.64 1.80 3isfA1 LEU 140 HB3 0.17 -0.07 -0.04 -0.04 1.64 1.66 3isfA1 LEU 140 HG -0.01 0.11 0.03 -0.04 1.64 1.73 3isfA1 LEU 140 HD13 0.10 -0.01 -0.06 -0.04 0.93 0.92 3isfA1 LEU 140 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 3isfA1 ILE 141 H -0.31 0.50 -0.28 -0.55 8.25 7.61 3isfA1 ILE 141 HA -0.15 -0.00 0.36 -0.75 4.18 3.63 3isfA1 ILE 141 HB -0.27 0.22 0.20 -0.04 1.89 2.00 3isfA1 ILE 141 HG12 -0.41 -0.10 0.00 -0.04 1.49 0.95 3isfA1 ILE 141 HG13 -1.32 0.13 0.01 -0.04 1.21 -0.01 3isfA1 ILE 141 HG23 -0.10 -0.05 -0.14 -0.04 0.93 0.60 3isfA1 ILE 141 HD13 -0.36 -0.03 -0.07 -0.04 0.88 0.37 3isfA1 GLN 142 H -0.10 0.39 -0.17 -0.55 8.47 8.05 3isfA1 GLN 142 HA -0.04 -0.03 0.48 -0.75 4.36 4.02 3isfA1 GLN 142 HB2 -0.04 0.14 0.16 -0.04 2.15 2.36 3isfA1 GLN 142 HB3 -0.03 -0.04 0.04 -0.04 2.02 1.95 3isfA1 GLN 142 HG2 -0.07 0.13 0.12 -0.04 2.40 2.54 3isfA1 GLN 142 HG3 -0.05 -0.02 0.04 -0.04 2.39 2.32 3isfA1 GLN 142 HE21 -0.04 -0.04 -0.02 -0.04 6.97 6.83 3isfA1 GLN 142 HE22 -0.06 -0.01 -0.06 -0.04 7.69 7.51 3isfA1 LYS 143 H -0.03 0.54 -0.04 -0.55 8.42 8.33 3isfA1 LYS 143 HA -0.01 0.04 0.42 -0.75 4.32 4.02 3isfA1 LYS 143 HB2 -0.01 0.01 0.13 -0.04 1.87 1.96 3isfA1 LYS 143 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 3isfA1 LYS 143 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 3isfA1 LYS 143 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 3isfA1 LYS 143 HD2 -0.02 0.02 -0.14 -0.04 1.69 1.51 3isfA1 LYS 143 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 3isfA1 LYS 143 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3isfA1 LYS 143 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3isfA1 VAL 144 H 0.01 0.63 -0.02 -0.55 8.24 8.31 3isfA1 VAL 144 HA 0.02 0.18 0.83 -0.75 4.13 4.41 3isfA1 VAL 144 HB 0.04 -0.08 0.09 -0.04 2.12 2.13 3isfA1 VAL 144 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 3isfA1 VAL 144 HG23 0.12 0.15 -0.08 -0.04 0.95 1.10 3isfA1 GLY 145 H 0.01 0.32 -0.16 -0.55 8.43 8.05 3isfA1 GLY 145 HA2 0.00 0.09 0.41 -0.51 4.01 4.00 3isfA1 GLY 145 HA3 0.01 0.09 0.69 -0.51 4.01 4.28 3isfA1 LEU 146 H 0.00 0.17 0.18 -0.55 8.37 8.18 3isfA1 LEU 146 HA 0.04 0.06 0.37 -0.75 4.35 4.07 3isfA1 LEU 146 HB2 -0.01 0.05 0.15 -0.04 1.64 1.79 3isfA1 LEU 146 HB3 0.00 -0.00 0.14 -0.04 1.64 1.74 3isfA1 LEU 146 HG 0.02 0.02 -0.21 -0.04 1.64 1.44 3isfA1 LEU 146 HD13 0.03 -0.02 0.07 -0.04 0.93 0.97 3isfA1 LEU 146 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 3isfA1 GLU 147 H 0.02 0.12 -0.06 -0.55 8.60 8.13 3isfA1 GLU 147 HA 0.02 0.08 0.49 -0.75 4.29 4.12 3isfA1 GLU 147 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 3isfA1 GLU 147 HB3 -0.00 0.07 0.01 -0.04 1.99 2.03 3isfA1 GLU 147 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 3isfA1 GLU 147 HG3 -0.00 -0.08 0.07 -0.04 2.34 2.28 3isfA1 ASN 148 H 0.03 0.18 -0.22 -0.55 8.53 7.97 3isfA1 ASN 148 HA 0.00 0.06 0.57 -0.75 4.76 4.64 3isfA1 ASN 148 HB2 0.04 0.26 -0.02 -0.04 2.88 3.12 3isfA1 ASN 148 HB3 0.03 -0.03 -0.05 -0.04 2.79 2.69 3isfA1 ASN 148 HD21 0.01 -0.08 0.08 -0.04 7.03 6.99 3isfA1 ASN 148 HD22 0.02 0.22 0.18 -0.04 7.74 8.12 3isfA1 TYR 149 H 0.15 0.49 -0.18 -0.55 8.29 8.20 3isfA1 TYR 149 HA 0.05 0.05 0.26 -0.75 4.56 4.17 3isfA1 TYR 149 HB2 -0.02 0.07 -0.05 -0.04 3.06 3.02 3isfA1 TYR 149 HB3 -0.03 0.03 0.11 -0.04 2.98 3.05 3isfA1 TYR 149 HD2 -0.06 -0.00 -0.19 -0.04 7.15 6.86 3isfA1 TYR 149 HE2 -0.24 -0.03 -0.07 -0.04 6.85 6.47 3isfA1 LEU 150 H 0.11 0.60 -0.06 -0.55 8.37 8.47 3isfA1 LEU 150 HA -0.07 0.01 0.45 -0.75 4.35 3.99 3isfA1 LEU 150 HB2 0.02 0.09 0.09 -0.04 1.64 1.79 3isfA1 LEU 150 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.61 3isfA1 LEU 150 HG 0.11 0.22 0.10 -0.04 1.64 2.03 3isfA1 LEU 150 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.86 3isfA1 LEU 150 HD23 0.14 -0.04 -0.02 -0.04 0.89 0.93 3isfA1 GLN 151 H -0.02 0.44 -0.34 -0.55 8.47 8.01 3isfA1 GLN 151 HA -0.08 -0.00 0.40 -0.75 4.36 3.93 3isfA1 GLN 151 HB2 -0.03 0.09 0.21 -0.04 2.15 2.37 3isfA1 GLN 151 HB3 -0.04 0.13 0.24 -0.04 2.02 2.31 3isfA1 GLN 151 HG2 -0.08 -0.02 -0.06 -0.04 2.40 2.19 3isfA1 GLN 151 HG3 -0.06 -0.03 0.09 -0.04 2.39 2.34 3isfA1 GLN 151 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 3isfA1 GLN 151 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.63 3isfA1 SER 152 H -0.09 0.61 -0.18 -0.55 8.46 8.25 3isfA1 SER 152 HA -0.16 0.01 0.34 -0.75 4.49 3.92 3isfA1 SER 152 HB2 -0.17 0.15 0.07 -0.04 3.95 3.96 3isfA1 SER 152 HB3 -0.32 -0.07 0.09 -0.04 3.93 3.59 3isfA1 HIS 153 H -0.10 0.46 -0.71 -0.55 8.41 7.52 3isfA1 HIS 153 HA -0.17 0.22 0.93 -0.75 4.63 4.86 3isfA1 HIS 153 HB2 -0.32 0.11 0.06 -0.04 3.26 3.08 3isfA1 HIS 153 HB3 -0.26 -0.32 0.14 -0.04 3.20 2.73 3isfA1 HIS 153 HD2 -0.20 -0.09 -0.16 -0.04 6.97 6.48 3isfA1 HIS 153 HE1 -0.59 -0.03 -0.08 -0.04 7.75 7.01 3isfA1 MET 154 H -0.17 0.49 0.02 -0.55 8.47 8.26 3isfA1 MET 154 HA -0.04 0.10 0.89 -0.75 4.52 4.71 3isfA1 MET 154 HB2 -0.45 0.07 0.28 -0.04 2.15 2.01 3isfA1 MET 154 HB3 -0.30 -0.02 0.11 -0.04 2.03 1.77 3isfA1 MET 154 HG2 -0.05 0.06 0.09 -0.04 2.63 2.68 3isfA1 MET 154 HG3 -0.10 0.11 0.12 -0.04 2.56 2.65 3isfA1 MET 154 HE3 -0.19 -0.01 0.06 -0.04 2.10 1.92 3isfA1 HIS 155 H -0.19 0.19 0.03 -0.55 8.41 7.89 3isfA1 HIS 155 HA -0.01 0.12 0.65 -0.75 4.63 4.63 3isfA1 HIS 155 HB2 -0.04 0.03 0.07 -0.04 3.26 3.29 3isfA1 HIS 155 HB3 -0.02 0.04 0.01 -0.04 3.20 3.19 3isfA1 HIS 155 HD2 -0.00 0.05 -0.11 -0.04 6.97 6.87 3isfA1 HIS 155 HE1 -0.01 -0.00 0.02 -0.04 7.75 7.71 3isfA1 GLU 156 H 0.07 0.10 0.02 -0.55 8.60 8.25 3isfA1 GLU 156 HA 0.02 0.06 0.07 -0.75 4.29 3.69 3isfA1 GLU 156 HB2 0.02 0.00 0.06 -0.04 2.09 2.14 3isfA1 GLU 156 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 3isfA1 GLU 156 HG2 0.03 0.03 -0.28 -0.04 2.34 2.08 3isfA1 GLU 156 HG3 0.02 0.01 -0.02 -0.04 2.34 2.31