============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 6 0.900 18.157 5.109 -8.697 -99.200 -91.000 TYR 14 0.840 7.403 6.991 -19.165 -99.200 -91.000 PHE 30 1.000 11.799 0.008 -20.692 -99.200 -91.000 PHE 54 1.000 1.532 -1.820 -26.630 -99.200 -91.000 TYR 55 0.840 7.963 2.247 -22.979 -99.200 -91.000 PHE 80 1.000 4.458 8.726 -13.387 -99.200 -91.000 PHE 82 1.000 1.733 9.670 -17.735 -99.200 -91.000 PHE 86 1.000 -4.763 13.071 -28.010 -99.200 -91.000 TYR 88 0.840 -6.336 11.085 -31.854 -99.200 -91.000 HIS 100 0.900 1.995 0.552 -9.612 -99.200 -91.000 PHE 101 1.000 7.182 3.876 -14.929 -99.200 -91.000 PHE 103 1.000 13.712 1.629 -10.470 -99.200 -91.000 PHE 116 1.000 -2.149 5.885 -21.014 -99.200 -91.000 HIS 122 0.900 -9.089 16.742 -18.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iskA16 MET 1 H 0.04 0.00 -0.16 -0.55 8.47 7.80 1iskA16 MET 1 HA -0.01 -0.08 0.14 -0.75 4.52 3.81 1iskA16 MET 1 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 1iskA16 MET 1 HB3 0.02 0.02 0.03 -0.04 2.03 2.06 1iskA16 MET 1 HG2 0.02 -0.02 0.01 -0.04 2.63 2.59 1iskA16 MET 1 HG3 0.01 0.01 0.04 -0.04 2.56 2.58 1iskA16 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 1iskA16 ASN 2 H -0.12 0.09 0.04 -0.55 8.53 7.99 1iskA16 ASN 2 HA -0.08 -0.03 0.40 -0.75 4.76 4.29 1iskA16 ASN 2 HB2 0.00 -0.01 -0.11 -0.04 2.88 2.72 1iskA16 ASN 2 HB3 -0.00 0.31 0.26 -0.04 2.79 3.31 1iskA16 ASN 2 HD21 0.00 0.09 0.16 -0.04 7.03 7.24 1iskA16 ASN 2 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 1iskA16 THR 3 H -0.14 0.15 0.14 -0.55 8.28 7.88 1iskA16 THR 3 HA -0.02 0.31 0.70 -0.75 4.39 4.63 1iskA16 THR 3 HB -0.00 0.26 -0.10 -0.04 4.32 4.44 1iskA16 THR 3 HG23 0.02 -0.05 -0.14 -0.04 1.22 1.01 1iskA16 PRO 4 HA 0.01 0.11 0.58 -0.51 4.44 4.63 1iskA16 PRO 4 HB2 0.01 0.07 0.03 -0.04 2.28 2.35 1iskA16 PRO 4 HB3 0.02 0.13 0.12 -0.04 2.02 2.24 1iskA16 PRO 4 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 1iskA16 PRO 4 HG3 0.01 0.14 0.09 -0.04 2.03 2.23 1iskA16 PRO 4 HD2 -0.00 0.08 0.25 -0.04 3.68 3.96 1iskA16 PRO 4 HD3 -0.00 0.26 0.21 -0.04 3.65 4.08 1iskA16 GLU 5 H 0.00 0.17 -0.06 -0.55 8.60 8.16 1iskA16 GLU 5 HA 0.00 0.16 0.44 -0.75 4.29 4.14 1iskA16 GLU 5 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 1iskA16 GLU 5 HB3 -0.03 0.08 -0.03 -0.04 1.99 1.98 1iskA16 GLU 5 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.30 1iskA16 GLU 5 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1iskA16 HIS 6 H 0.04 0.02 -0.24 -0.55 8.41 7.68 1iskA16 HIS 6 HA -0.05 0.17 0.42 -0.75 4.63 4.41 1iskA16 HIS 6 HB2 -0.11 -0.03 0.04 -0.04 3.26 3.12 1iskA16 HIS 6 HB3 -0.28 -0.03 0.02 -0.04 3.20 2.86 1iskA16 HIS 6 HD2 -0.00 -0.03 0.05 -0.04 6.97 6.94 1iskA16 HIS 6 HE1 0.01 0.07 0.01 -0.04 7.75 7.80 1iskA16 MET 7 H -0.06 0.42 -0.15 -0.55 8.47 8.13 1iskA16 MET 7 HA -0.00 0.06 0.36 -0.75 4.52 4.19 1iskA16 MET 7 HB2 0.01 -0.00 0.23 -0.04 2.15 2.34 1iskA16 MET 7 HB3 0.14 0.02 -0.09 -0.04 2.03 2.06 1iskA16 MET 7 HG2 -0.33 -0.05 -0.06 -0.04 2.63 2.15 1iskA16 MET 7 HG3 -0.28 0.01 0.11 -0.04 2.56 2.36 1iskA16 MET 7 HE3 0.02 -0.04 -0.13 -0.04 2.10 1.91 1iskA16 THR 8 H 0.04 0.54 -0.01 -0.55 8.28 8.30 1iskA16 THR 8 HA 0.03 -0.03 0.35 -0.75 4.39 3.99 1iskA16 THR 8 HB 0.01 0.08 0.16 -0.04 4.32 4.52 1iskA16 THR 8 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.14 1iskA16 ALA 9 H 0.05 0.39 -0.53 -0.55 8.40 7.76 1iskA16 ALA 9 HA 0.02 -0.01 0.39 -0.75 4.34 3.99 1iskA16 ALA 9 HB3 0.04 0.00 0.14 -0.04 1.41 1.55 1iskA16 VAL 10 H 0.16 0.56 -0.14 -0.55 8.24 8.27 1iskA16 VAL 10 HA 0.16 0.02 0.41 -0.75 4.13 3.95 1iskA16 VAL 10 HB 0.33 0.16 0.23 -0.04 2.12 2.81 1iskA16 VAL 10 HG13 0.15 -0.02 -0.16 -0.04 0.97 0.90 1iskA16 VAL 10 HG23 0.34 -0.01 0.04 -0.04 0.95 1.28 1iskA16 VAL 11 H 0.15 0.51 -0.23 -0.55 8.24 8.12 1iskA16 VAL 11 HA 0.29 0.01 0.36 -0.75 4.13 4.04 1iskA16 VAL 11 HB -0.11 0.19 0.18 -0.04 2.12 2.34 1iskA16 VAL 11 HG13 -1.31 -0.03 -0.13 -0.04 0.97 -0.54 1iskA16 VAL 11 HG23 0.39 0.00 -0.06 -0.04 0.95 1.24 1iskA16 GLN 12 H 0.00 0.56 -0.15 -0.55 8.47 8.34 1iskA16 GLN 12 HA -0.03 -0.03 0.43 -0.75 4.36 3.98 1iskA16 GLN 12 HB2 -0.02 0.04 0.15 -0.04 2.15 2.27 1iskA16 GLN 12 HB3 0.02 0.12 0.11 -0.04 2.02 2.22 1iskA16 GLN 12 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 1iskA16 GLN 12 HG3 -0.02 -0.05 0.07 -0.04 2.39 2.34 1iskA16 GLN 12 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.87 1iskA16 GLN 12 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1iskA16 ARG 13 H 0.08 0.56 -0.14 -0.55 8.46 8.41 1iskA16 ARG 13 HA 0.05 0.02 0.43 -0.75 4.34 4.08 1iskA16 ARG 13 HB2 0.08 0.08 0.14 -0.04 1.90 2.16 1iskA16 ARG 13 HB3 0.09 0.06 0.01 -0.04 1.80 1.92 1iskA16 ARG 13 HG2 0.03 -0.03 0.05 -0.04 1.67 1.68 1iskA16 ARG 13 HG3 0.04 -0.01 -0.00 -0.04 1.67 1.66 1iskA16 ARG 13 HD2 0.03 0.04 -0.08 -0.04 3.22 3.17 1iskA16 ARG 13 HD3 0.02 -0.07 0.00 -0.04 3.22 3.14 1iskA16 TYR 14 H 0.25 0.57 -0.19 -0.55 8.29 8.36 1iskA16 TYR 14 HA 0.09 0.03 0.43 -0.75 4.56 4.36 1iskA16 TYR 14 HB2 0.13 -0.00 0.06 -0.04 3.06 3.21 1iskA16 TYR 14 HB3 0.19 0.20 0.24 -0.04 2.98 3.56 1iskA16 TYR 14 HD2 0.15 0.04 -0.15 -0.04 7.15 7.15 1iskA16 TYR 14 HE2 0.20 -0.01 -0.12 -0.04 6.85 6.88 1iskA16 VAL 15 H 0.25 0.57 -0.07 -0.55 8.24 8.43 1iskA16 VAL 15 HA 0.05 0.02 0.40 -0.75 4.13 3.86 1iskA16 VAL 15 HB 0.06 0.10 0.19 -0.04 2.12 2.42 1iskA16 VAL 15 HG13 0.07 -0.03 -0.15 -0.04 0.97 0.81 1iskA16 VAL 15 HG23 0.05 -0.00 -0.05 -0.04 0.95 0.90 1iskA16 ALA 16 H 0.05 0.58 -0.09 -0.55 8.40 8.39 1iskA16 ALA 16 HA 0.02 0.05 0.41 -0.75 4.34 4.08 1iskA16 ALA 16 HB3 0.02 0.00 0.10 -0.04 1.41 1.50 1iskA16 ALA 17 H -0.00 0.60 -0.27 -0.55 8.40 8.18 1iskA16 ALA 17 HA -0.01 -0.03 0.43 -0.75 4.34 3.98 1iskA16 ALA 17 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 1iskA16 LEU 18 H -0.13 0.63 -0.17 -0.55 8.37 8.15 1iskA16 LEU 18 HA -0.05 0.00 0.45 -0.75 4.35 3.99 1iskA16 LEU 18 HB2 -0.36 0.17 0.19 -0.04 1.64 1.59 1iskA16 LEU 18 HB3 -0.04 0.00 0.18 -0.04 1.64 1.74 1iskA16 LEU 18 HG 0.01 0.06 -0.02 -0.04 1.64 1.66 1iskA16 LEU 18 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 1iskA16 LEU 18 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 1iskA16 ASN 19 H 0.01 0.71 0.13 -0.55 8.53 8.83 1iskA16 ASN 19 HA 0.05 0.11 0.45 -0.75 4.76 4.61 1iskA16 ASN 19 HB2 0.04 0.11 0.24 -0.04 2.88 3.23 1iskA16 ASN 19 HB3 0.03 0.01 0.03 -0.04 2.79 2.82 1iskA16 ASN 19 HD21 0.06 0.37 0.10 -0.04 7.03 7.52 1iskA16 ASN 19 HD22 0.06 -0.11 0.01 -0.04 7.74 7.66 1iskA16 ALA 20 H 0.00 0.16 -0.86 -0.55 8.40 7.16 1iskA16 ALA 20 HA 0.01 0.02 0.57 -0.75 4.34 4.18 1iskA16 ALA 20 HB3 0.00 -0.02 0.14 -0.04 1.41 1.49 1iskA16 GLY 21 H 0.00 0.46 0.02 -0.55 8.43 8.37 1iskA16 GLY 21 HA2 0.02 0.13 0.34 -0.51 4.01 3.99 1iskA16 GLY 21 HA3 0.02 0.10 0.67 -0.51 4.01 4.29 1iskA16 ASP 22 H -0.00 0.54 0.09 -0.55 8.40 8.48 1iskA16 ASP 22 HA -0.01 0.10 0.59 -0.75 4.63 4.56 1iskA16 ASP 22 HB2 -0.02 0.07 0.22 -0.04 2.71 2.94 1iskA16 ASP 22 HB3 -0.03 -0.24 0.07 -0.04 2.70 2.46 1iskA16 LEU 23 H 0.01 0.37 0.17 -0.55 8.37 8.37 1iskA16 LEU 23 HA 0.05 0.17 0.36 -0.75 4.35 4.18 1iskA16 LEU 23 HB2 0.03 0.19 0.07 -0.04 1.64 1.89 1iskA16 LEU 23 HB3 0.02 -0.14 0.16 -0.04 1.64 1.63 1iskA16 LEU 23 HG 0.06 0.06 -0.02 -0.04 1.64 1.69 1iskA16 LEU 23 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.76 1iskA16 LEU 23 HD23 0.14 0.02 -0.38 -0.04 0.89 0.63 1iskA16 ASP 24 H -0.02 0.17 0.06 -0.55 8.40 8.07 1iskA16 ASP 24 HA -0.06 0.09 0.29 -0.75 4.63 4.20 1iskA16 ASP 24 HB2 -0.03 0.03 0.12 -0.04 2.71 2.79 1iskA16 ASP 24 HB3 -0.04 0.01 -0.04 -0.04 2.70 2.59 1iskA16 GLY 25 H -0.05 0.03 -0.52 -0.55 8.43 7.34 1iskA16 GLY 25 HA2 -0.09 0.07 0.31 -0.51 4.01 3.79 1iskA16 GLY 25 HA3 -0.06 0.07 0.18 -0.51 4.01 3.69 1iskA16 ILE 26 H -0.07 0.71 -0.11 -0.55 8.25 8.23 1iskA16 ILE 26 HA -0.09 -0.03 0.35 -0.75 4.18 3.65 1iskA16 ILE 26 HB 0.01 0.14 0.16 -0.04 1.89 2.16 1iskA16 ILE 26 HG12 -0.09 -0.07 -0.01 -0.04 1.49 1.28 1iskA16 ILE 26 HG13 -0.04 -0.07 0.08 -0.04 1.21 1.14 1iskA16 ILE 26 HG23 0.09 -0.04 -0.08 -0.04 0.93 0.86 1iskA16 ILE 26 HD13 0.01 -0.02 -0.27 -0.04 0.88 0.55 1iskA16 VAL 27 H -0.23 0.40 -0.68 -0.55 8.24 7.17 1iskA16 VAL 27 HA -0.99 -0.01 0.46 -0.75 4.13 2.84 1iskA16 VAL 27 HB -0.19 0.14 0.12 -0.04 2.12 2.15 1iskA16 VAL 27 HG13 -0.18 -0.02 -0.08 -0.04 0.97 0.64 1iskA16 VAL 27 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 1iskA16 ALA 28 H -0.31 0.41 -0.01 -0.55 8.40 7.93 1iskA16 ALA 28 HA -0.31 0.08 0.54 -0.75 4.34 3.90 1iskA16 ALA 28 HB3 -0.15 -0.04 0.08 -0.04 1.41 1.27 1iskA16 LEU 29 H -0.44 0.24 -0.50 -0.55 8.37 7.12 1iskA16 LEU 29 HA -0.11 -0.04 0.34 -0.75 4.35 3.79 1iskA16 LEU 29 HB2 -0.15 0.13 0.14 -0.04 1.64 1.71 1iskA16 LEU 29 HB3 0.02 -0.06 -0.03 -0.04 1.64 1.53 1iskA16 LEU 29 HG -0.01 -0.01 -0.09 -0.04 1.64 1.48 1iskA16 LEU 29 HD13 0.15 0.02 -0.10 -0.04 0.93 0.95 1iskA16 LEU 29 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 1iskA16 PHE 30 H -1.09 0.24 -0.28 -0.55 8.34 6.66 1iskA16 PHE 30 HA -0.20 0.00 0.87 -0.75 4.62 4.54 1iskA16 PHE 30 HB2 -0.20 0.02 0.10 -0.04 3.15 3.02 1iskA16 PHE 30 HB3 -0.27 -0.11 -0.04 -0.04 3.06 2.60 1iskA16 PHE 30 HD2 -0.18 -0.03 -0.17 -0.04 7.28 6.87 1iskA16 PHE 30 HE2 -0.56 -0.08 -0.12 -0.04 7.38 6.58 1iskA16 PHE 30 HZ -0.65 -0.11 -0.16 -0.04 7.32 6.35 1iskA16 ALA 31 H 0.06 0.59 0.24 -0.55 8.40 8.75 1iskA16 ALA 31 HA -0.02 0.08 0.31 -0.75 4.34 3.95 1iskA16 ALA 31 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 1iskA16 ASP 32 H 0.00 0.04 0.20 -0.55 8.40 8.09 1iskA16 ASP 32 HA -0.00 0.39 0.91 -0.75 4.63 5.17 1iskA16 ASP 32 HB2 -0.01 -0.03 -0.01 -0.04 2.71 2.63 1iskA16 ASP 32 HB3 -0.03 0.06 0.13 -0.04 2.70 2.82 1iskA16 ASP 33 H 0.02 0.01 0.06 -0.55 8.40 7.94 1iskA16 ASP 33 HA 0.02 0.12 1.05 -0.75 4.63 5.07 1iskA16 ASP 33 HB2 -0.00 0.02 0.14 -0.04 2.71 2.83 1iskA16 ASP 33 HB3 0.00 0.05 0.20 -0.04 2.70 2.91 1iskA16 ALA 34 H 0.07 0.11 -0.42 -0.55 8.40 7.61 1iskA16 ALA 34 HA -0.03 0.21 0.65 -0.75 4.34 4.42 1iskA16 ALA 34 HB3 -0.05 -0.03 -0.12 -0.04 1.41 1.17 1iskA16 THR 35 H -0.10 0.60 0.26 -0.55 8.28 8.49 1iskA16 THR 35 HA -0.07 0.23 1.21 -0.75 4.39 5.01 1iskA16 THR 35 HB -0.07 0.05 0.07 -0.04 4.32 4.33 1iskA16 THR 35 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 1iskA16 VAL 36 H -0.10 0.33 0.14 -0.55 8.24 8.06 1iskA16 VAL 36 HA -0.09 0.13 0.79 -0.75 4.13 4.20 1iskA16 VAL 36 HB -0.04 -0.00 0.00 -0.04 2.12 2.04 1iskA16 VAL 36 HG13 0.04 -0.03 -0.20 -0.04 0.97 0.74 1iskA16 VAL 36 HG23 -0.17 -0.02 -0.25 -0.04 0.95 0.46 1iskA16 GLU 37 H -0.04 0.19 -0.16 -0.55 8.60 8.04 1iskA16 GLU 37 HA -0.14 0.23 0.88 -0.75 4.29 4.51 1iskA16 GLU 37 HB2 -0.05 0.23 0.33 -0.04 2.09 2.57 1iskA16 GLU 37 HB3 -0.04 -0.15 0.11 -0.04 1.99 1.88 1iskA16 GLU 37 HG2 -0.08 0.09 -0.10 -0.04 2.34 2.22 1iskA16 GLU 37 HG3 -0.07 0.01 -0.14 -0.04 2.34 2.09 1iskA16 ASP 38 H -0.24 0.22 -0.31 -0.55 8.40 7.53 1iskA16 ASP 38 HA -0.04 0.22 0.70 -0.75 4.63 4.75 1iskA16 ASP 38 HB2 -0.04 -0.04 -0.17 -0.04 2.71 2.42 1iskA16 ASP 38 HB3 -0.05 -0.01 -0.08 -0.04 2.70 2.53 1iskA16 PRO 39 HA -0.21 0.01 0.34 -0.51 4.44 4.07 1iskA16 PRO 39 HB2 -0.15 -0.08 -0.04 -0.04 2.28 1.97 1iskA16 PRO 39 HB3 -0.81 0.03 0.04 -0.04 2.02 1.24 1iskA16 PRO 39 HG2 -0.04 0.00 0.07 -0.04 2.03 2.02 1iskA16 PRO 39 HG3 -0.13 0.05 0.05 -0.04 2.03 1.96 1iskA16 PRO 39 HD2 0.03 0.19 0.22 -0.04 3.68 4.07 1iskA16 PRO 39 HD3 0.16 0.14 0.26 -0.04 3.65 4.17 1iskA16 VAL 40 H -0.02 0.27 -0.10 -0.55 8.24 7.83 1iskA16 VAL 40 HA 0.02 0.54 0.96 -0.75 4.13 4.90 1iskA16 VAL 40 HB 0.01 -0.12 0.06 -0.04 2.12 2.03 1iskA16 VAL 40 HG13 0.02 0.04 0.22 -0.04 0.97 1.22 1iskA16 VAL 40 HG23 0.07 0.02 -0.19 -0.04 0.95 0.82 1iskA16 GLY 41 H -0.01 0.16 0.14 -0.55 8.43 8.18 1iskA16 GLY 41 HA2 -0.04 0.07 0.27 -0.51 4.01 3.81 1iskA16 GLY 41 HA3 -0.02 0.00 0.30 -0.51 4.01 3.78 1iskA16 SER 42 H -0.01 -0.08 -0.77 -0.55 8.46 7.05 1iskA16 SER 42 HA -0.01 -0.02 0.31 -0.75 4.49 4.01 1iskA16 SER 42 HB2 -0.00 0.05 0.11 -0.04 3.95 4.06 1iskA16 SER 42 HB3 0.00 0.02 0.04 -0.04 3.93 3.94 1iskA16 GLU 43 H -0.03 0.19 0.40 -0.55 8.60 8.61 1iskA16 GLU 43 HA -0.04 -0.05 0.44 -0.75 4.29 3.89 1iskA16 GLU 43 HB2 -0.02 0.22 0.43 -0.04 2.09 2.68 1iskA16 GLU 43 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.03 1iskA16 GLU 43 HG2 -0.01 -0.23 -0.63 -0.04 2.34 1.44 1iskA16 GLU 43 HG3 0.02 -0.01 -0.13 -0.04 2.34 2.18 1iskA16 PRO 44 HA -0.18 0.17 0.51 -0.51 4.44 4.43 1iskA16 PRO 44 HB2 -0.08 -0.01 0.03 -0.04 2.28 2.18 1iskA16 PRO 44 HB3 -0.08 -0.02 0.07 -0.04 2.02 1.95 1iskA16 PRO 44 HG2 -0.05 -0.03 0.02 -0.04 2.03 1.93 1iskA16 PRO 44 HG3 -0.05 0.00 0.09 -0.04 2.03 2.04 1iskA16 PRO 44 HD2 -0.05 0.02 0.20 -0.04 3.68 3.81 1iskA16 PRO 44 HD3 -0.05 0.20 0.31 -0.04 3.65 4.07 1iskA16 ARG 45 H -0.14 0.58 0.32 -0.55 8.46 8.67 1iskA16 ARG 45 HA -0.09 0.14 0.82 -0.75 4.34 4.46 1iskA16 ARG 45 HB2 -0.18 -0.03 -0.02 -0.04 1.90 1.63 1iskA16 ARG 45 HB3 -0.07 -0.16 -0.19 -0.04 1.80 1.35 1iskA16 ARG 45 HG2 -0.21 0.28 -0.15 -0.04 1.67 1.55 1iskA16 ARG 45 HG3 -0.66 0.10 -0.26 -0.04 1.67 0.80 1iskA16 ARG 45 HD2 -0.11 -0.01 -0.05 -0.04 3.22 3.02 1iskA16 ARG 45 HD3 0.02 -0.19 -0.18 -0.04 3.22 2.83 1iskA16 SER 46 H -0.03 0.23 0.22 -0.55 8.46 8.34 1iskA16 SER 46 HA -0.03 0.29 1.07 -0.75 4.49 5.06 1iskA16 SER 46 HB2 -0.02 0.06 0.02 -0.04 3.95 3.97 1iskA16 SER 46 HB3 -0.03 0.02 -0.13 -0.04 3.93 3.75 1iskA16 GLY 47 H 0.00 0.61 0.06 -0.55 8.43 8.56 1iskA16 GLY 47 HA2 0.02 0.11 0.54 -0.51 4.01 4.18 1iskA16 GLY 47 HA3 0.02 0.08 0.71 -0.51 4.01 4.31 1iskA16 THR 48 H 0.04 0.42 0.31 -0.55 8.28 8.50 1iskA16 THR 48 HA 0.11 0.06 0.41 -0.75 4.39 4.21 1iskA16 THR 48 HB 0.01 0.00 0.11 -0.04 4.32 4.40 1iskA16 THR 48 HG23 0.01 -0.00 0.18 -0.04 1.22 1.37 1iskA16 ALA 49 H 0.04 0.02 -0.50 -0.55 8.40 7.41 1iskA16 ALA 49 HA 0.04 0.14 0.47 -0.75 4.34 4.24 1iskA16 ALA 49 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 1iskA16 ALA 50 H 0.04 0.23 0.01 -0.55 8.40 8.14 1iskA16 ALA 50 HA 0.09 0.10 0.45 -0.75 4.34 4.22 1iskA16 ALA 50 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1iskA16 ILE 51 H 0.08 0.67 -0.26 -0.55 8.25 8.18 1iskA16 ILE 51 HA 0.17 0.02 0.26 -0.75 4.18 3.88 1iskA16 ILE 51 HB 0.16 -0.01 -0.03 -0.04 1.89 1.96 1iskA16 ILE 51 HG12 -0.02 -0.12 -0.22 -0.04 1.49 1.09 1iskA16 ILE 51 HG13 0.03 0.02 -0.29 -0.04 1.21 0.92 1iskA16 ILE 51 HG23 0.23 -0.01 -0.24 -0.04 0.93 0.87 1iskA16 ILE 51 HD13 0.04 -0.08 -0.49 -0.04 0.88 0.32 1iskA16 ARG 52 H 0.13 0.39 -0.28 -0.55 8.46 8.15 1iskA16 ARG 52 HA 0.18 -0.00 0.24 -0.75 4.34 4.00 1iskA16 ARG 52 HB2 0.05 0.01 0.16 -0.04 1.90 2.08 1iskA16 ARG 52 HB3 0.07 0.13 0.13 -0.04 1.80 2.09 1iskA16 ARG 52 HG2 0.07 -0.05 -0.14 -0.04 1.67 1.52 1iskA16 ARG 52 HG3 0.03 -0.06 -0.08 -0.04 1.67 1.53 1iskA16 ARG 52 HD2 0.03 0.05 -0.05 -0.04 3.22 3.21 1iskA16 ARG 52 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.09 1iskA16 GLU 53 H 0.13 0.46 -0.47 -0.55 8.60 8.17 1iskA16 GLU 53 HA 0.08 -0.01 0.34 -0.75 4.29 3.94 1iskA16 GLU 53 HB2 0.13 0.02 0.25 -0.04 2.09 2.45 1iskA16 GLU 53 HB3 0.12 -0.04 -0.02 -0.04 1.99 2.02 1iskA16 GLU 53 HG2 0.05 -0.06 0.04 -0.04 2.34 2.33 1iskA16 GLU 53 HG3 0.06 0.11 0.08 -0.04 2.34 2.55 1iskA16 PHE 54 H 0.32 0.64 -0.18 -0.55 8.34 8.56 1iskA16 PHE 54 HA 0.01 0.06 0.49 -0.75 4.62 4.43 1iskA16 PHE 54 HB2 0.06 0.23 0.17 -0.04 3.15 3.56 1iskA16 PHE 54 HB3 0.02 -0.06 0.02 -0.04 3.06 3.00 1iskA16 PHE 54 HD2 -0.06 -0.09 -0.11 -0.04 7.28 6.99 1iskA16 PHE 54 HE2 -0.07 -0.08 -0.21 -0.04 7.38 6.98 1iskA16 PHE 54 HZ -0.06 -0.01 0.05 -0.04 7.32 7.26 1iskA16 TYR 55 H 0.46 0.74 0.08 -0.55 8.29 9.01 1iskA16 TYR 55 HA 0.15 -0.02 0.27 -0.75 4.56 4.20 1iskA16 TYR 55 HB2 0.18 0.23 -0.01 -0.04 3.06 3.42 1iskA16 TYR 55 HB3 0.13 -0.01 -0.15 -0.04 2.98 2.91 1iskA16 TYR 55 HD2 0.14 0.05 -0.07 -0.04 7.15 7.23 1iskA16 TYR 55 HE2 0.09 -0.04 -0.12 -0.04 6.85 6.74 1iskA16 ALA 56 H 0.17 0.35 -1.00 -0.55 8.40 7.37 1iskA16 ALA 56 HA 0.08 0.02 0.60 -0.75 4.34 4.29 1iskA16 ALA 56 HB3 0.06 0.00 0.05 -0.04 1.41 1.48 1iskA16 ASN 57 H -0.01 0.56 0.12 -0.55 8.53 8.66 1iskA16 ASN 57 HA -0.05 0.00 0.37 -0.75 4.76 4.33 1iskA16 ASN 57 HB2 -0.20 0.11 0.26 -0.04 2.88 3.00 1iskA16 ASN 57 HB3 -0.22 -0.06 0.05 -0.04 2.79 2.52 1iskA16 ASN 57 HD21 -0.07 0.02 0.11 -0.04 7.03 7.04 1iskA16 ASN 57 HD22 -0.05 -0.05 0.03 -0.04 7.74 7.63 1iskA16 SER 58 H -0.04 0.24 -0.81 -0.55 8.46 7.31 1iskA16 SER 58 HA -0.09 0.16 0.79 -0.75 4.49 4.60 1iskA16 SER 58 HB2 -0.08 0.13 -0.12 -0.04 3.95 3.84 1iskA16 SER 58 HB3 -0.04 0.00 -0.13 -0.04 3.93 3.72 1iskA16 LEU 59 H 0.04 0.56 -0.03 -0.55 8.37 8.40 1iskA16 LEU 59 HA 0.04 0.05 0.38 -0.75 4.35 4.07 1iskA16 LEU 59 HB2 0.12 0.03 0.19 -0.04 1.64 1.94 1iskA16 LEU 59 HB3 0.08 -0.03 0.14 -0.04 1.64 1.78 1iskA16 LEU 59 HG 0.06 -0.07 -0.19 -0.04 1.64 1.40 1iskA16 LEU 59 HD13 0.03 -0.03 -0.29 -0.04 0.93 0.60 1iskA16 LEU 59 HD23 0.03 0.05 0.16 -0.04 0.89 1.09 1iskA16 LYS 60 H 0.01 0.24 -0.80 -0.55 8.42 7.31 1iskA16 LYS 60 HA 0.01 -0.02 0.33 -0.75 4.32 3.89 1iskA16 LYS 60 HB2 -0.01 -0.12 0.05 -0.04 1.87 1.75 1iskA16 LYS 60 HB3 -0.00 0.09 0.05 -0.04 1.79 1.88 1iskA16 LYS 60 HG2 -0.04 -0.15 0.03 -0.04 1.46 1.26 1iskA16 LYS 60 HG3 -0.03 -0.03 -0.62 -0.04 1.46 0.74 1iskA16 LYS 60 HD2 -0.03 -0.00 -0.27 -0.04 1.69 1.34 1iskA16 LYS 60 HD3 -0.02 -0.08 -0.25 -0.04 1.68 1.29 1iskA16 LYS 60 HE2 -0.06 0.04 0.06 -0.04 2.99 2.99 1iskA16 LYS 60 HE3 -0.06 -0.06 -0.01 -0.04 2.99 2.82 1iskA16 LEU 61 H 0.01 0.56 -0.57 -0.55 8.37 7.83 1iskA16 LEU 61 HA 0.03 0.11 0.71 -0.75 4.35 4.44 1iskA16 LEU 61 HB2 -0.00 -0.04 0.01 -0.04 1.64 1.56 1iskA16 LEU 61 HB3 0.02 0.13 0.12 -0.04 1.64 1.87 1iskA16 LEU 61 HG 0.09 0.02 -0.40 -0.04 1.64 1.30 1iskA16 LEU 61 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 1iskA16 LEU 61 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.69 1iskA16 PRO 62 HA 0.05 0.17 0.57 -0.51 4.44 4.72 1iskA16 PRO 62 HB2 0.05 -0.04 0.18 -0.04 2.28 2.43 1iskA16 PRO 62 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 1iskA16 PRO 62 HG2 0.05 -0.05 0.18 -0.04 2.03 2.17 1iskA16 PRO 62 HG3 0.03 0.02 0.14 -0.04 2.03 2.18 1iskA16 PRO 62 HD2 0.05 -0.02 0.22 -0.04 3.68 3.89 1iskA16 PRO 62 HD3 0.03 0.48 0.41 -0.04 3.65 4.53 1iskA16 LEU 63 H 0.09 0.32 0.28 -0.55 8.37 8.51 1iskA16 LEU 63 HA 0.12 0.16 1.00 -0.75 4.35 4.88 1iskA16 LEU 63 HB2 0.18 -0.10 -0.02 -0.04 1.64 1.67 1iskA16 LEU 63 HB3 0.23 -0.11 -0.02 -0.04 1.64 1.71 1iskA16 LEU 63 HG 0.12 0.12 -0.28 -0.04 1.64 1.56 1iskA16 LEU 63 HD13 0.12 0.05 -0.07 -0.04 0.93 0.98 1iskA16 LEU 63 HD23 0.18 -0.04 -0.18 -0.04 0.89 0.81 1iskA16 ALA 64 H 0.12 0.67 0.27 -0.55 8.40 8.92 1iskA16 ALA 64 HA 0.08 0.22 1.02 -0.75 4.34 4.91 1iskA16 ALA 64 HB3 0.06 -0.01 0.08 -0.04 1.41 1.50 1iskA16 VAL 65 H 0.11 0.21 0.09 -0.55 8.24 8.10 1iskA16 VAL 65 HA 0.21 0.19 0.92 -0.75 4.13 4.70 1iskA16 VAL 65 HB 0.15 -0.01 0.14 -0.04 2.12 2.36 1iskA16 VAL 65 HG13 0.34 -0.02 -0.06 -0.04 0.97 1.19 1iskA16 VAL 65 HG23 0.32 -0.03 -0.06 -0.04 0.95 1.14 1iskA16 GLU 66 H 0.24 0.62 0.32 -0.55 8.60 9.24 1iskA16 GLU 66 HA 0.12 0.02 0.59 -0.75 4.29 4.27 1iskA16 GLU 66 HB2 0.07 0.11 -0.09 -0.04 2.09 2.15 1iskA16 GLU 66 HB3 0.08 -0.00 -0.09 -0.04 1.99 1.94 1iskA16 GLU 66 HG2 0.06 0.22 -0.12 -0.04 2.34 2.46 1iskA16 GLU 66 HG3 0.06 -0.20 0.13 -0.04 2.34 2.29 1iskA16 LEU 67 H 0.09 0.10 0.15 -0.55 8.37 8.17 1iskA16 LEU 67 HA 0.24 0.04 0.61 -0.75 4.35 4.49 1iskA16 LEU 67 HB2 0.02 0.01 0.13 -0.04 1.64 1.76 1iskA16 LEU 67 HB3 0.05 -0.01 0.00 -0.04 1.64 1.63 1iskA16 LEU 67 HG 0.04 0.01 -0.07 -0.04 1.64 1.57 1iskA16 LEU 67 HD13 -0.31 -0.01 -0.09 -0.04 0.93 0.49 1iskA16 LEU 67 HD23 0.32 -0.08 -0.15 -0.04 0.89 0.94 1iskA16 THR 68 H 0.11 0.18 0.23 -0.55 8.28 8.25 1iskA16 THR 68 HA 0.04 0.03 0.33 -0.75 4.39 4.03 1iskA16 THR 68 HB 0.03 0.23 0.19 -0.04 4.32 4.74 1iskA16 THR 68 HG23 0.04 -0.02 -0.17 -0.04 1.22 1.03 1iskA16 GLN 69 H 0.06 0.00 0.06 -0.55 8.47 8.05 1iskA16 GLN 69 HA 0.02 0.15 0.61 -0.75 4.36 4.39 1iskA16 GLN 69 HB2 0.07 0.28 0.16 -0.04 2.15 2.61 1iskA16 GLN 69 HB3 0.03 -0.04 0.15 -0.04 2.02 2.12 1iskA16 GLN 69 HG2 -0.00 -0.06 0.03 -0.04 2.40 2.33 1iskA16 GLN 69 HG3 0.01 0.08 0.29 -0.04 2.39 2.73 1iskA16 GLN 69 HE21 -0.00 -0.09 -0.13 -0.04 6.97 6.71 1iskA16 GLN 69 HE22 -0.00 0.04 0.08 -0.04 7.69 7.77 1iskA16 GLU 70 H 0.09 0.32 0.36 -0.55 8.60 8.82 1iskA16 GLU 70 HA 0.04 0.07 0.42 -0.75 4.29 4.06 1iskA16 GLU 70 HB2 0.02 0.12 -0.40 -0.04 2.09 1.79 1iskA16 GLU 70 HB3 0.03 -0.01 -0.10 -0.04 1.99 1.87 1iskA16 GLU 70 HG2 0.02 0.00 0.05 -0.04 2.34 2.37 1iskA16 GLU 70 HG3 0.02 -0.08 0.22 -0.04 2.34 2.46 1iskA16 VAL 71 H 0.05 0.26 0.16 -0.55 8.24 8.16 1iskA16 VAL 71 HA 0.19 0.14 0.93 -0.75 4.13 4.63 1iskA16 VAL 71 HB 0.04 0.01 0.12 -0.04 2.12 2.25 1iskA16 VAL 71 HG13 0.11 -0.01 -0.21 -0.04 0.97 0.82 1iskA16 VAL 71 HG23 -0.05 0.01 -0.28 -0.04 0.95 0.59 1iskA16 ARG 72 H 0.05 0.65 -0.21 -0.55 8.46 8.39 1iskA16 ARG 72 HA 0.01 0.16 0.70 -0.75 4.34 4.45 1iskA16 ARG 72 HB2 -0.08 0.10 0.33 -0.04 1.90 2.21 1iskA16 ARG 72 HB3 -0.04 -0.03 0.07 -0.04 1.80 1.76 1iskA16 ARG 72 HG2 -0.01 -0.04 -0.05 -0.04 1.67 1.52 1iskA16 ARG 72 HG3 -0.05 0.01 0.03 -0.04 1.67 1.62 1iskA16 ARG 72 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 1iskA16 ARG 72 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 1iskA16 ALA 73 H 0.04 0.36 0.07 -0.55 8.40 8.32 1iskA16 ALA 73 HA 0.08 0.26 0.80 -0.75 4.34 4.73 1iskA16 ALA 73 HB3 0.05 -0.02 0.11 -0.04 1.41 1.51 1iskA16 VAL 74 H 0.08 0.36 0.03 -0.55 8.24 8.16 1iskA16 VAL 74 HA 0.03 0.19 0.67 -0.75 4.13 4.27 1iskA16 VAL 74 HB 0.05 0.01 0.07 -0.04 2.12 2.21 1iskA16 VAL 74 HG13 0.02 0.01 0.07 -0.04 0.97 1.03 1iskA16 VAL 74 HG23 0.02 0.09 -0.49 -0.04 0.95 0.53 1iskA16 ALA 75 H 0.04 0.18 0.09 -0.55 8.40 8.16 1iskA16 ALA 75 HA 0.04 0.03 0.37 -0.75 4.34 4.03 1iskA16 ALA 75 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 1iskA16 ASN 76 H 0.04 0.10 0.29 -0.55 8.53 8.42 1iskA16 ASN 76 HA 0.06 -0.10 0.39 -0.75 4.76 4.36 1iskA16 ASN 76 HB2 0.07 0.09 -0.19 -0.04 2.88 2.82 1iskA16 ASN 76 HB3 0.14 0.07 0.23 -0.04 2.79 3.19 1iskA16 ASN 76 HD21 0.05 0.06 -0.08 -0.04 7.03 7.02 1iskA16 ASN 76 HD22 0.04 0.01 -0.06 -0.04 7.74 7.68 1iskA16 GLU 77 H 0.10 0.40 -0.81 -0.55 8.60 7.75 1iskA16 GLU 77 HA 0.20 0.37 1.18 -0.75 4.29 5.29 1iskA16 GLU 77 HB2 0.15 -0.18 -0.21 -0.04 2.09 1.80 1iskA16 GLU 77 HB3 0.34 -0.03 -0.01 -0.04 1.99 2.24 1iskA16 GLU 77 HG2 0.10 0.06 0.04 -0.04 2.34 2.49 1iskA16 GLU 77 HG3 0.10 0.21 -0.10 -0.04 2.34 2.51 1iskA16 ALA 78 H 0.35 0.45 0.16 -0.55 8.40 8.81 1iskA16 ALA 78 HA 0.14 0.11 0.42 -0.75 4.34 4.25 1iskA16 ALA 78 HB3 0.28 0.00 -0.08 -0.04 1.41 1.57 1iskA16 ALA 79 H -0.03 0.69 0.09 -0.55 8.40 8.60 1iskA16 ALA 79 HA -0.23 0.46 1.21 -0.75 4.34 5.03 1iskA16 ALA 79 HB3 -0.72 0.01 0.08 -0.04 1.41 0.74 1iskA16 PHE 80 H -0.33 0.63 0.27 -0.55 8.34 8.36 1iskA16 PHE 80 HA -0.03 0.18 1.16 -0.75 4.62 5.17 1iskA16 PHE 80 HB2 0.02 0.12 0.10 -0.04 3.15 3.35 1iskA16 PHE 80 HB3 -0.02 -0.19 0.04 -0.04 3.06 2.85 1iskA16 PHE 80 HD2 0.01 0.00 -0.29 -0.04 7.28 6.97 1iskA16 PHE 80 HE2 -0.42 0.01 -0.10 -0.04 7.38 6.83 1iskA16 PHE 80 HZ -0.51 0.04 -0.06 -0.04 7.32 6.75 1iskA16 ALA 81 H 0.19 0.42 0.37 -0.55 8.40 8.83 1iskA16 ALA 81 HA -0.08 0.24 1.15 -0.75 4.34 4.89 1iskA16 ALA 81 HB3 -0.04 0.01 0.05 -0.04 1.41 1.38 1iskA16 PHE 82 H -0.15 0.62 0.27 -0.55 8.34 8.52 1iskA16 PHE 82 HA 0.11 -0.00 0.98 -0.75 4.62 4.95 1iskA16 PHE 82 HB2 0.21 0.04 -0.18 -0.04 3.15 3.17 1iskA16 PHE 82 HB3 0.48 -0.12 -0.18 -0.04 3.06 3.19 1iskA16 PHE 82 HD2 -0.02 0.06 -0.15 -0.04 7.28 7.13 1iskA16 PHE 82 HE2 -0.03 -0.04 -0.26 -0.04 7.38 7.00 1iskA16 PHE 82 HZ 0.23 -0.02 -0.19 -0.04 7.32 7.29 1iskA16 THR 83 H 0.23 0.69 0.32 -0.55 8.28 8.97 1iskA16 THR 83 HA -0.11 0.35 1.17 -0.75 4.39 5.05 1iskA16 THR 83 HB 0.03 -0.04 0.03 -0.04 4.32 4.30 1iskA16 THR 83 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.05 1iskA16 VAL 84 H 0.03 0.71 0.27 -0.55 8.24 8.70 1iskA16 VAL 84 HA 0.20 0.11 0.84 -0.75 4.13 4.53 1iskA16 VAL 84 HB 0.31 0.03 -0.06 -0.04 2.12 2.36 1iskA16 VAL 84 HG13 -0.05 0.03 -0.23 -0.04 0.97 0.68 1iskA16 VAL 84 HG23 0.30 -0.02 -0.18 -0.04 0.95 1.00 1iskA16 SER 85 H 0.12 0.56 0.06 -0.55 8.46 8.66 1iskA16 SER 85 HA -0.01 0.18 0.99 -0.75 4.49 4.90 1iskA16 SER 85 HB2 0.05 -0.07 0.24 -0.04 3.95 4.13 1iskA16 SER 85 HB3 -0.00 0.00 0.07 -0.04 3.93 3.96 1iskA16 PHE 86 H -0.23 0.76 0.47 -0.55 8.34 8.78 1iskA16 PHE 86 HA 0.06 0.18 0.87 -0.75 4.62 4.98 1iskA16 PHE 86 HB2 0.10 0.06 -0.05 -0.04 3.15 3.21 1iskA16 PHE 86 HB3 0.06 -0.04 -0.32 -0.04 3.06 2.73 1iskA16 PHE 86 HD2 0.07 0.04 -0.46 -0.04 7.28 6.89 1iskA16 PHE 86 HE2 -0.45 -0.06 -0.17 -0.04 7.38 6.65 1iskA16 PHE 86 HZ -0.52 -0.03 -0.13 -0.04 7.32 6.60 1iskA16 GLU 87 H 0.29 0.28 0.18 -0.55 8.60 8.80 1iskA16 GLU 87 HA 0.06 0.16 1.29 -0.75 4.29 5.05 1iskA16 GLU 87 HB2 0.05 -0.06 0.07 -0.04 2.09 2.12 1iskA16 GLU 87 HB3 0.11 0.00 0.20 -0.04 1.99 2.26 1iskA16 GLU 87 HG2 0.12 -0.01 -0.20 -0.04 2.34 2.21 1iskA16 GLU 87 HG3 0.09 0.20 0.10 -0.04 2.34 2.69 1iskA16 TYR 88 H 0.34 0.27 0.08 -0.55 8.29 8.43 1iskA16 TYR 88 HA 0.16 0.18 0.68 -0.75 4.56 4.83 1iskA16 TYR 88 HB2 0.32 0.01 -0.06 -0.04 3.06 3.29 1iskA16 TYR 88 HB3 0.14 0.03 -0.05 -0.04 2.98 3.06 1iskA16 TYR 88 HD2 0.14 0.02 -0.17 -0.04 7.15 7.10 1iskA16 TYR 88 HE2 -0.20 0.02 -0.06 -0.04 6.85 6.56 1iskA16 GLN 89 H -0.04 0.12 0.08 -0.55 8.47 8.09 1iskA16 GLN 89 HA 0.02 0.03 0.37 -0.75 4.36 4.02 1iskA16 GLN 89 HB2 0.01 -0.02 0.16 -0.04 2.15 2.26 1iskA16 GLN 89 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1iskA16 GLN 89 HG2 -0.12 -0.01 0.09 -0.04 2.40 2.33 1iskA16 GLN 89 HG3 -0.07 0.01 0.06 -0.04 2.39 2.34 1iskA16 GLN 89 HE21 -0.01 -0.00 0.00 -0.04 6.97 6.92 1iskA16 GLN 89 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1iskA16 GLY 90 H 0.05 0.15 0.34 -0.55 8.43 8.42 1iskA16 GLY 90 HA2 0.04 -0.01 0.37 -0.51 4.01 3.90 1iskA16 GLY 90 HA3 0.04 -0.02 0.42 -0.51 4.01 3.94 1iskA16 ARG 91 H 0.10 0.59 -0.06 -0.55 8.46 8.54 1iskA16 ARG 91 HA 0.04 0.11 0.60 -0.75 4.34 4.33 1iskA16 ARG 91 HB2 0.18 -0.12 -0.37 -0.04 1.90 1.55 1iskA16 ARG 91 HB3 0.07 -0.01 -0.06 -0.04 1.80 1.76 1iskA16 ARG 91 HG2 0.07 0.27 -0.39 -0.04 1.67 1.59 1iskA16 ARG 91 HG3 0.08 -0.10 -0.07 -0.04 1.67 1.54 1iskA16 ARG 91 HD2 0.02 -0.06 0.19 -0.04 3.22 3.33 1iskA16 ARG 91 HD3 0.03 0.22 0.28 -0.04 3.22 3.70 1iskA16 LYS 92 H -0.03 0.55 0.39 -0.55 8.42 8.78 1iskA16 LYS 92 HA -0.13 0.18 1.15 -0.75 4.32 4.77 1iskA16 LYS 92 HB2 -0.06 -0.02 -0.32 -0.04 1.87 1.43 1iskA16 LYS 92 HB3 -0.08 0.03 -0.03 -0.04 1.79 1.67 1iskA16 LYS 92 HG2 -0.00 0.10 -0.19 -0.04 1.46 1.32 1iskA16 LYS 92 HG3 -0.01 -0.11 -0.25 -0.04 1.46 1.06 1iskA16 LYS 92 HD2 -0.00 -0.10 -0.04 -0.04 1.69 1.51 1iskA16 LYS 92 HD3 -0.02 -0.02 -0.11 -0.04 1.68 1.49 1iskA16 LYS 92 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 1iskA16 LYS 92 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1iskA16 THR 93 H -0.60 0.72 0.42 -0.55 8.28 8.26 1iskA16 THR 93 HA -0.24 0.36 0.85 -0.75 4.39 4.61 1iskA16 THR 93 HB -1.20 -0.01 -0.07 -0.04 4.32 3.00 1iskA16 THR 93 HG23 -0.10 -0.03 -0.20 -0.04 1.22 0.84 1iskA16 VAL 94 H -0.10 0.47 0.29 -0.55 8.24 8.35 1iskA16 VAL 94 HA -0.08 0.38 1.18 -0.75 4.13 4.86 1iskA16 VAL 94 HB -0.07 -0.03 -0.08 -0.04 2.12 1.89 1iskA16 VAL 94 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 1iskA16 VAL 94 HG23 -0.01 -0.02 -0.15 -0.04 0.95 0.74 1iskA16 VAL 95 H 0.09 0.53 0.35 -0.55 8.24 8.66 1iskA16 VAL 95 HA 0.00 0.30 1.07 -0.75 4.13 4.75 1iskA16 VAL 95 HB 0.07 -0.01 0.12 -0.04 2.12 2.26 1iskA16 VAL 95 HG13 -0.12 0.04 0.03 -0.04 0.97 0.88 1iskA16 VAL 95 HG23 0.21 -0.01 -0.07 -0.04 0.95 1.04 1iskA16 ALA 96 H -0.17 0.31 0.22 -0.55 8.40 8.22 1iskA16 ALA 96 HA -0.28 0.33 1.08 -0.75 4.34 4.72 1iskA16 ALA 96 HB3 -0.06 -0.04 0.02 -0.04 1.41 1.29 1iskA16 PRO 97 HA -0.69 0.14 0.69 -0.51 4.44 4.08 1iskA16 PRO 97 HB2 -1.44 -0.01 -0.12 -0.04 2.28 0.67 1iskA16 PRO 97 HB3 -3.32 -0.05 0.02 -0.04 2.02 -1.37 1iskA16 PRO 97 HG2 -1.33 0.02 -0.14 -0.04 2.03 0.53 1iskA16 PRO 97 HG3 -0.99 0.02 -0.07 -0.04 2.03 0.94 1iskA16 PRO 97 HD2 -0.96 0.30 -0.06 -0.04 3.68 2.93 1iskA16 PRO 97 HD3 -0.48 -0.04 -0.33 -0.04 3.65 2.76 1iskA16 ILE 98 H -0.34 0.41 0.30 -0.55 8.25 8.07 1iskA16 ILE 98 HA -0.30 0.22 1.22 -0.75 4.18 4.56 1iskA16 ILE 98 HB -0.16 0.02 0.20 -0.04 1.89 1.90 1iskA16 ILE 98 HG12 -0.17 -0.01 -0.06 -0.04 1.49 1.21 1iskA16 ILE 98 HG13 -0.18 0.08 -0.13 -0.04 1.21 0.93 1iskA16 ILE 98 HG23 -0.18 -0.01 -0.28 -0.04 0.93 0.42 1iskA16 ILE 98 HD13 -0.11 -0.02 -0.11 -0.04 0.88 0.61 1iskA16 ASP 99 H -0.70 0.47 0.31 -0.55 8.40 7.93 1iskA16 ASP 99 HA -0.27 0.18 0.99 -0.75 4.63 4.77 1iskA16 ASP 99 HB2 -1.52 -0.02 0.11 -0.04 2.71 1.24 1iskA16 ASP 99 HB3 -1.56 -0.04 0.01 -0.04 2.70 1.06 1iskA16 HIS 100 H -0.22 0.83 0.34 -0.55 8.41 8.81 1iskA16 HIS 100 HA -0.28 0.31 1.15 -0.75 4.63 5.06 1iskA16 HIS 100 HB2 -0.14 -0.01 -0.18 -0.04 3.26 2.89 1iskA16 HIS 100 HB3 -0.09 -0.02 0.01 -0.04 3.20 3.06 1iskA16 HIS 100 HD2 -0.01 -0.06 -0.29 -0.04 6.97 6.57 1iskA16 HIS 100 HE1 -0.00 -0.00 -0.08 -0.04 7.75 7.62 1iskA16 PHE 101 H 0.11 0.61 0.27 -0.55 8.34 8.77 1iskA16 PHE 101 HA -0.04 0.19 1.06 -0.75 4.62 5.07 1iskA16 PHE 101 HB2 0.18 -0.04 0.07 -0.04 3.15 3.31 1iskA16 PHE 101 HB3 0.04 -0.01 0.01 -0.04 3.06 3.06 1iskA16 PHE 101 HD2 0.07 -0.00 -0.07 -0.04 7.28 7.23 1iskA16 PHE 101 HE2 -0.08 -0.00 -0.09 -0.04 7.38 7.17 1iskA16 PHE 101 HZ -1.12 0.03 -0.09 -0.04 7.32 6.09 1iskA16 ARG 102 H 0.06 0.64 0.22 -0.55 8.46 8.83 1iskA16 ARG 102 HA 0.14 0.35 1.26 -0.75 4.34 5.34 1iskA16 ARG 102 HB2 -0.10 -0.06 -0.13 -0.04 1.90 1.57 1iskA16 ARG 102 HB3 -0.03 -0.12 0.19 -0.04 1.80 1.80 1iskA16 ARG 102 HG2 0.06 0.35 0.11 -0.04 1.67 2.15 1iskA16 ARG 102 HG3 -0.01 -0.08 -0.02 -0.04 1.67 1.51 1iskA16 ARG 102 HD2 0.00 -0.13 -0.07 -0.04 3.22 2.98 1iskA16 ARG 102 HD3 0.03 0.10 -0.02 -0.04 3.22 3.29 1iskA16 PHE 103 H 0.35 0.33 0.16 -0.55 8.34 8.63 1iskA16 PHE 103 HA -0.01 -0.06 0.53 -0.75 4.62 4.33 1iskA16 PHE 103 HB2 0.01 0.01 0.12 -0.04 3.15 3.25 1iskA16 PHE 103 HB3 -0.02 -0.02 -0.02 -0.04 3.06 2.96 1iskA16 PHE 103 HD2 -0.02 0.01 -0.18 -0.04 7.28 7.05 1iskA16 PHE 103 HE2 -0.09 0.10 -0.10 -0.04 7.38 7.25 1iskA16 PHE 103 HZ -0.08 0.11 -0.06 -0.04 7.32 7.26 1iskA16 ASN 104 H 0.09 0.62 0.40 -0.55 8.53 9.09 1iskA16 ASN 104 HA 0.08 0.07 0.33 -0.75 4.76 4.48 1iskA16 ASN 104 HB2 0.02 0.19 -0.38 -0.04 2.88 2.67 1iskA16 ASN 104 HB3 0.01 -0.06 0.11 -0.04 2.79 2.80 1iskA16 ASN 104 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1iskA16 ASN 104 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 1iskA16 GLY 105 H 0.02 0.21 0.17 -0.55 8.43 8.27 1iskA16 GLY 105 HA2 0.01 0.09 0.38 -0.51 4.01 3.98 1iskA16 GLY 105 HA3 0.01 0.02 0.57 -0.51 4.01 4.10 1iskA16 ALA 106 H 0.02 0.14 0.23 -0.55 8.40 8.24 1iskA16 ALA 106 HA 0.02 0.24 0.87 -0.75 4.34 4.72 1iskA16 ALA 106 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1iskA16 GLY 107 H 0.06 0.22 0.04 -0.55 8.43 8.20 1iskA16 GLY 107 HA2 0.09 -0.05 0.27 -0.51 4.01 3.81 1iskA16 GLY 107 HA3 0.06 0.24 0.93 -0.51 4.01 4.73 1iskA16 LYS 108 H 0.08 0.56 0.43 -0.55 8.42 8.94 1iskA16 LYS 108 HA 0.04 0.21 0.69 -0.75 4.32 4.50 1iskA16 LYS 108 HB2 0.01 -0.04 -0.30 -0.04 1.87 1.51 1iskA16 LYS 108 HB3 -0.04 -0.06 -0.09 -0.04 1.79 1.55 1iskA16 LYS 108 HG2 -0.04 0.01 -0.08 -0.04 1.46 1.31 1iskA16 LYS 108 HG3 -0.04 0.00 0.19 -0.04 1.46 1.58 1iskA16 LYS 108 HD2 0.04 0.09 0.06 -0.04 1.69 1.84 1iskA16 LYS 108 HD3 0.02 -0.08 -0.12 -0.04 1.68 1.45 1iskA16 LYS 108 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.87 1iskA16 LYS 108 HE3 -0.02 -0.07 -0.10 -0.04 2.99 2.75 1iskA16 VAL 109 H -0.42 0.30 0.18 -0.55 8.24 7.75 1iskA16 VAL 109 HA -0.55 0.06 0.78 -0.75 4.13 3.67 1iskA16 VAL 109 HB -0.37 0.02 0.14 -0.04 2.12 1.87 1iskA16 VAL 109 HG13 -0.37 -0.02 -0.11 -0.04 0.97 0.43 1iskA16 VAL 109 HG23 -1.88 0.02 -0.04 -0.04 0.95 -0.99 1iskA16 VAL 110 H -0.15 0.28 0.29 -0.55 8.24 8.12 1iskA16 VAL 110 HA -0.07 0.09 0.91 -0.75 4.13 4.31 1iskA16 VAL 110 HB -0.05 0.06 0.02 -0.04 2.12 2.11 1iskA16 VAL 110 HG13 -0.03 0.01 0.01 -0.04 0.97 0.91 1iskA16 VAL 110 HG23 -0.04 -0.03 -0.29 -0.04 0.95 0.54 1iskA16 SER 111 H -0.12 0.19 0.22 -0.55 8.46 8.20 1iskA16 SER 111 HA -0.09 0.22 1.16 -0.75 4.49 5.02 1iskA16 SER 111 HB2 -0.07 -0.01 0.04 -0.04 3.95 3.87 1iskA16 SER 111 HB3 -0.06 0.04 0.10 -0.04 3.93 3.97 1iskA16 MET 112 H -0.09 0.84 0.39 -0.55 8.47 9.07 1iskA16 MET 112 HA 0.14 0.12 0.94 -0.75 4.52 4.97 1iskA16 MET 112 HB2 -0.08 -0.10 -0.04 -0.04 2.15 1.89 1iskA16 MET 112 HB3 0.05 0.03 0.01 -0.04 2.03 2.07 1iskA16 MET 112 HG2 -0.27 0.09 -0.71 -0.04 2.63 1.70 1iskA16 MET 112 HG3 -0.29 -0.01 -0.59 -0.04 2.56 1.63 1iskA16 MET 112 HE3 -0.49 0.00 -0.12 -0.04 2.10 1.44 1iskA16 ARG 113 H 0.14 0.60 0.35 -0.55 8.46 9.00 1iskA16 ARG 113 HA 0.00 -0.06 0.69 -0.75 4.34 4.23 1iskA16 ARG 113 HB2 -0.01 -0.01 -0.01 -0.04 1.90 1.83 1iskA16 ARG 113 HB3 -0.02 0.02 0.17 -0.04 1.80 1.93 1iskA16 ARG 113 HG2 -0.06 0.22 -0.50 -0.04 1.67 1.29 1iskA16 ARG 113 HG3 -0.08 -0.02 -0.40 -0.04 1.67 1.13 1iskA16 ARG 113 HD2 -0.18 -0.03 -0.13 -0.04 3.22 2.84 1iskA16 ARG 113 HD3 -0.06 0.00 -0.06 -0.04 3.22 3.07 1iskA16 ALA 114 H 0.03 0.63 0.35 -0.55 8.40 8.87 1iskA16 ALA 114 HA 0.03 0.15 1.08 -0.75 4.34 4.85 1iskA16 ALA 114 HB3 0.28 -0.08 0.03 -0.04 1.41 1.60 1iskA16 LEU 115 H 0.11 0.26 0.24 -0.55 8.37 8.43 1iskA16 LEU 115 HA 0.11 0.09 0.78 -0.75 4.35 4.58 1iskA16 LEU 115 HB2 -0.02 0.04 -0.03 -0.04 1.64 1.59 1iskA16 LEU 115 HB3 -0.04 -0.05 0.12 -0.04 1.64 1.64 1iskA16 LEU 115 HG 0.03 0.02 0.17 -0.04 1.64 1.82 1iskA16 LEU 115 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1iskA16 LEU 115 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1iskA16 PHE 116 H 0.30 0.21 -0.00 -0.55 8.34 8.29 1iskA16 PHE 116 HA -0.07 0.13 0.97 -0.75 4.62 4.88 1iskA16 PHE 116 HB2 -0.01 -0.03 0.09 -0.04 3.15 3.16 1iskA16 PHE 116 HB3 -0.03 0.09 -0.05 -0.04 3.06 3.03 1iskA16 PHE 116 HD2 -0.01 -0.03 -0.15 -0.04 7.28 7.05 1iskA16 PHE 116 HE2 0.09 0.03 -0.09 -0.04 7.38 7.36 1iskA16 PHE 116 HZ 0.24 0.04 -0.12 -0.04 7.32 7.44 1iskA16 GLY 117 H -0.07 0.21 0.13 -0.55 8.43 8.15 1iskA16 GLY 117 HA2 0.02 0.22 0.85 -0.51 4.01 4.59 1iskA16 GLY 117 HA3 -0.03 0.01 0.27 -0.51 4.01 3.75 1iskA16 GLU 118 H -0.01 0.15 0.16 -0.55 8.60 8.36 1iskA16 GLU 118 HA -0.01 0.25 0.77 -0.75 4.29 4.54 1iskA16 GLU 118 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.13 1iskA16 GLU 118 HB3 -0.02 0.05 0.04 -0.04 1.99 2.02 1iskA16 GLU 118 HG2 0.00 0.03 -0.01 -0.04 2.34 2.33 1iskA16 GLU 118 HG3 0.01 0.05 -0.03 -0.04 2.34 2.33 1iskA16 LYS 119 H -0.04 0.02 0.01 -0.55 8.42 7.85 1iskA16 LYS 119 HA -0.08 0.22 0.67 -0.75 4.32 4.38 1iskA16 LYS 119 HB2 -0.04 -0.07 0.11 -0.04 1.87 1.83 1iskA16 LYS 119 HB3 -0.05 0.06 0.14 -0.04 1.79 1.90 1iskA16 LYS 119 HG2 -0.05 0.06 0.09 -0.04 1.46 1.52 1iskA16 LYS 119 HG3 -0.04 -0.01 -0.02 -0.04 1.46 1.34 1iskA16 LYS 119 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1iskA16 LYS 119 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 1iskA16 LYS 119 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 1iskA16 LYS 119 HE3 -0.03 0.02 0.03 -0.04 2.99 2.97 1iskA16 ASN 120 H -0.09 0.07 -0.94 -0.55 8.53 7.02 1iskA16 ASN 120 HA -0.14 0.29 0.88 -0.75 4.76 5.04 1iskA16 ASN 120 HB2 -0.14 -0.12 0.11 -0.04 2.88 2.69 1iskA16 ASN 120 HB3 -0.11 0.17 0.16 -0.04 2.79 2.97 1iskA16 ASN 120 HD21 -0.08 0.35 -0.82 -0.04 7.03 6.45 1iskA16 ASN 120 HD22 -0.06 -0.03 -0.24 -0.04 7.74 7.36 1iskA16 ILE 121 H -0.26 0.28 -0.22 -0.55 8.25 7.50 1iskA16 ILE 121 HA -0.08 0.30 0.92 -0.75 4.18 4.56 1iskA16 ILE 121 HB -0.08 0.08 0.03 -0.04 1.89 1.89 1iskA16 ILE 121 HG12 -0.00 0.04 -0.11 -0.04 1.49 1.38 1iskA16 ILE 121 HG13 -0.04 -0.08 -0.34 -0.04 1.21 0.71 1iskA16 ILE 121 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.62 1iskA16 ILE 121 HD13 0.06 -0.00 -0.06 -0.04 0.88 0.83 1iskA16 HIS 122 H 0.03 0.46 0.19 -0.55 8.41 8.55 1iskA16 HIS 122 HA -0.04 0.14 1.05 -0.75 4.63 5.02 1iskA16 HIS 122 HB2 -0.06 -0.03 0.16 -0.04 3.26 3.29 1iskA16 HIS 122 HB3 -0.05 0.04 0.07 -0.04 3.20 3.23 1iskA16 HIS 122 HD2 -0.03 -0.01 -0.03 -0.04 6.97 6.85 1iskA16 HIS 122 HE1 -0.05 0.00 -0.17 -0.04 7.75 7.48 1iskA16 ALA 123 H -0.01 0.12 0.15 -0.55 8.40 8.11 1iskA16 ALA 123 HA -0.07 0.18 0.78 -0.75 4.34 4.47 1iskA16 ALA 123 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.44 1iskA16 GLY 124 H -0.05 0.50 0.45 -0.55 8.43 8.79 1iskA16 GLY 124 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 1iskA16 GLY 124 HA3 -0.03 0.09 0.43 -0.51 4.01 3.99 1iskA16 ALA 125 H -0.02 0.32 0.06 -0.55 8.40 8.22 1iskA16 ALA 125 HA -0.01 0.16 0.46 -0.75 4.34 4.19 1iskA16 ALA 125 HB3 0.00 0.04 -0.07 -0.04 1.41 1.33