============================================================================= 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 17.988 5.078 -8.180 -99.200 -91.000 TYR 14 0.840 9.469 6.119 -18.776 -99.200 -91.000 PHE 30 1.000 13.145 0.523 -20.580 -99.200 -91.000 PHE 54 1.000 3.303 -0.207 -26.046 -99.200 -91.000 TYR 55 0.840 8.475 2.569 -23.420 -99.200 -91.000 PHE 80 1.000 5.071 6.243 -12.871 -99.200 -91.000 PHE 82 1.000 4.412 10.999 -15.562 -99.200 -91.000 PHE 86 1.000 -5.026 12.256 -27.636 -99.200 -91.000 TYR 88 0.840 -7.307 10.188 -32.225 -99.200 -91.000 HIS 100 0.900 -0.813 1.640 -11.481 -99.200 -91.000 PHE 101 1.000 7.848 3.087 -15.058 -99.200 -91.000 PHE 103 1.000 14.190 1.096 -9.694 -99.200 -91.000 PHE 116 1.000 -6.720 3.291 -22.515 -99.200 -91.000 HIS 122 0.900 -9.424 15.991 -17.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iskA12 MET 1 H 0.03 0.00 0.08 -0.55 8.47 8.04 1iskA12 MET 1 HA 0.04 -0.05 0.15 -0.75 4.52 3.91 1iskA12 MET 1 HB2 0.02 -0.07 0.16 -0.04 2.15 2.22 1iskA12 MET 1 HB3 0.02 0.01 0.07 -0.04 2.03 2.10 1iskA12 MET 1 HG2 0.03 0.00 -0.35 -0.04 2.63 2.27 1iskA12 MET 1 HG3 0.02 0.01 -0.03 -0.04 2.56 2.52 1iskA12 MET 1 HE3 0.05 -0.01 -0.11 -0.04 2.10 2.00 1iskA12 ASN 2 H 0.01 0.28 0.17 -0.55 8.53 8.45 1iskA12 ASN 2 HA -0.01 0.21 0.57 -0.75 4.76 4.78 1iskA12 ASN 2 HB2 0.05 0.06 -0.27 -0.04 2.88 2.68 1iskA12 ASN 2 HB3 -0.03 -0.07 -0.10 -0.04 2.79 2.55 1iskA12 ASN 2 HD21 -0.19 0.22 0.13 -0.04 7.03 7.15 1iskA12 ASN 2 HD22 -1.73 -0.03 0.05 -0.04 7.74 5.98 1iskA12 THR 3 H -0.17 0.22 0.19 -0.55 8.28 7.97 1iskA12 THR 3 HA -0.03 0.27 0.81 -0.75 4.39 4.69 1iskA12 THR 3 HB -0.01 0.17 0.02 -0.04 4.32 4.47 1iskA12 THR 3 HG23 0.04 0.03 -0.06 -0.04 1.22 1.19 1iskA12 PRO 4 HA -0.03 0.11 0.53 -0.51 4.44 4.54 1iskA12 PRO 4 HB2 0.00 0.10 0.03 -0.04 2.28 2.37 1iskA12 PRO 4 HB3 0.00 0.20 0.04 -0.04 2.02 2.22 1iskA12 PRO 4 HG2 -0.00 0.07 0.14 -0.04 2.03 2.20 1iskA12 PRO 4 HG3 -0.00 0.12 0.12 -0.04 2.03 2.22 1iskA12 PRO 4 HD2 -0.01 0.09 0.27 -0.04 3.68 3.99 1iskA12 PRO 4 HD3 -0.02 0.21 0.25 -0.04 3.65 4.05 1iskA12 GLU 5 H -0.00 0.20 0.04 -0.55 8.60 8.29 1iskA12 GLU 5 HA 0.01 0.14 0.40 -0.75 4.29 4.08 1iskA12 GLU 5 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 1iskA12 GLU 5 HB3 -0.01 0.07 -0.04 -0.04 1.99 1.98 1iskA12 GLU 5 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 1iskA12 GLU 5 HG3 -0.01 0.04 0.04 -0.04 2.34 2.38 1iskA12 HIS 6 H 0.04 -0.03 -0.60 -0.55 8.41 7.28 1iskA12 HIS 6 HA -0.03 0.19 0.52 -0.75 4.63 4.56 1iskA12 HIS 6 HB2 -0.09 -0.02 0.02 -0.04 3.26 3.14 1iskA12 HIS 6 HB3 -0.25 -0.05 0.13 -0.04 3.20 2.98 1iskA12 HIS 6 HD2 0.05 -0.05 -0.02 -0.04 6.97 6.91 1iskA12 HIS 6 HE1 0.09 0.07 -0.02 -0.04 7.75 7.85 1iskA12 MET 7 H -0.26 0.45 0.07 -0.55 8.47 8.18 1iskA12 MET 7 HA -0.09 0.06 0.32 -0.75 4.52 4.06 1iskA12 MET 7 HB2 0.11 0.00 -0.11 -0.04 2.15 2.11 1iskA12 MET 7 HB3 -0.67 -0.02 0.06 -0.04 2.03 1.36 1iskA12 MET 7 HG2 -0.10 -0.09 0.32 -0.04 2.63 2.72 1iskA12 MET 7 HG3 0.01 0.04 -0.03 -0.04 2.56 2.55 1iskA12 MET 7 HE3 0.03 -0.01 -0.17 -0.04 2.10 1.91 1iskA12 THR 8 H 0.00 0.57 -0.31 -0.55 8.28 8.00 1iskA12 THR 8 HA -0.00 0.02 0.46 -0.75 4.39 4.11 1iskA12 THR 8 HB 0.01 0.02 0.11 -0.04 4.32 4.42 1iskA12 THR 8 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 1iskA12 ALA 9 H 0.05 0.34 -0.35 -0.55 8.40 7.90 1iskA12 ALA 9 HA 0.04 -0.02 0.43 -0.75 4.34 4.03 1iskA12 ALA 9 HB3 0.07 0.00 0.23 -0.04 1.41 1.67 1iskA12 VAL 10 H 0.13 0.60 -0.31 -0.55 8.24 8.11 1iskA12 VAL 10 HA 0.16 0.05 0.43 -0.75 4.13 4.01 1iskA12 VAL 10 HB 0.25 0.08 0.09 -0.04 2.12 2.50 1iskA12 VAL 10 HG13 0.25 -0.01 -0.12 -0.04 0.97 1.06 1iskA12 VAL 10 HG23 0.24 0.02 -0.04 -0.04 0.95 1.12 1iskA12 VAL 11 H 0.03 0.41 -0.22 -0.55 8.24 7.92 1iskA12 VAL 11 HA -0.22 0.00 0.38 -0.75 4.13 3.54 1iskA12 VAL 11 HB -0.28 0.15 0.24 -0.04 2.12 2.19 1iskA12 VAL 11 HG13 -1.31 -0.03 -0.13 -0.04 0.97 -0.54 1iskA12 VAL 11 HG23 -0.41 0.01 0.02 -0.04 0.95 0.52 1iskA12 GLN 12 H 0.00 0.51 -0.26 -0.55 8.47 8.18 1iskA12 GLN 12 HA 0.16 0.00 0.43 -0.75 4.36 4.20 1iskA12 GLN 12 HB2 0.01 0.05 0.10 -0.04 2.15 2.28 1iskA12 GLN 12 HB3 0.04 0.05 0.17 -0.04 2.02 2.24 1iskA12 GLN 12 HG2 0.04 -0.05 0.01 -0.04 2.40 2.35 1iskA12 GLN 12 HG3 0.02 0.01 -0.01 -0.04 2.39 2.37 1iskA12 GLN 12 HE21 0.03 0.02 -0.09 -0.04 6.97 6.89 1iskA12 GLN 12 HE22 0.04 -0.01 -0.17 -0.04 7.69 7.51 1iskA12 ARG 13 H 0.07 0.61 0.09 -0.55 8.46 8.68 1iskA12 ARG 13 HA 0.05 -0.01 0.33 -0.75 4.34 3.95 1iskA12 ARG 13 HB2 0.08 0.16 0.18 -0.04 1.90 2.27 1iskA12 ARG 13 HB3 0.09 0.04 -0.02 -0.04 1.80 1.88 1iskA12 ARG 13 HG2 0.04 0.00 0.01 -0.04 1.67 1.68 1iskA12 ARG 13 HG3 0.03 -0.04 0.09 -0.04 1.67 1.72 1iskA12 ARG 13 HD2 0.06 0.01 0.00 -0.04 3.22 3.25 1iskA12 ARG 13 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 1iskA12 TYR 14 H 0.20 0.50 -0.67 -0.55 8.29 7.76 1iskA12 TYR 14 HA 0.02 0.00 0.39 -0.75 4.56 4.22 1iskA12 TYR 14 HB2 0.13 0.03 0.06 -0.04 3.06 3.25 1iskA12 TYR 14 HB3 -0.01 0.13 0.22 -0.04 2.98 3.28 1iskA12 TYR 14 HD2 -0.01 0.03 -0.00 -0.04 7.15 7.12 1iskA12 TYR 14 HE2 -0.02 -0.00 -0.10 -0.04 6.85 6.69 1iskA12 VAL 15 H 0.18 0.64 0.10 -0.55 8.24 8.61 1iskA12 VAL 15 HA -0.35 -0.03 0.36 -0.75 4.13 3.37 1iskA12 VAL 15 HB 0.00 0.15 0.24 -0.04 2.12 2.47 1iskA12 VAL 15 HG13 -0.07 -0.04 -0.17 -0.04 0.97 0.65 1iskA12 VAL 15 HG23 -1.38 -0.00 0.02 -0.04 0.95 -0.46 1iskA12 ALA 16 H 0.00 0.57 -0.31 -0.55 8.40 8.12 1iskA12 ALA 16 HA -0.02 0.04 0.41 -0.75 4.34 4.02 1iskA12 ALA 16 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1iskA12 ALA 17 H -0.09 0.58 -0.08 -0.55 8.40 8.25 1iskA12 ALA 17 HA -0.08 -0.02 0.44 -0.75 4.34 3.92 1iskA12 ALA 17 HB3 -0.11 0.03 0.10 -0.04 1.41 1.39 1iskA12 LEU 18 H -0.32 0.57 -0.27 -0.55 8.37 7.81 1iskA12 LEU 18 HA -0.28 -0.06 0.41 -0.75 4.35 3.67 1iskA12 LEU 18 HB2 -0.71 -0.03 0.01 -0.04 1.64 0.86 1iskA12 LEU 18 HB3 -0.30 0.14 0.19 -0.04 1.64 1.63 1iskA12 LEU 18 HG -0.17 0.06 -0.09 -0.04 1.64 1.40 1iskA12 LEU 18 HD13 -0.37 -0.02 -0.04 -0.04 0.93 0.46 1iskA12 LEU 18 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.67 1iskA12 ASN 19 H -0.13 0.72 0.13 -0.55 8.53 8.70 1iskA12 ASN 19 HA -0.06 0.03 0.45 -0.75 4.76 4.43 1iskA12 ASN 19 HB2 -0.04 0.09 0.25 -0.04 2.88 3.14 1iskA12 ASN 19 HB3 -0.03 0.05 0.11 -0.04 2.79 2.87 1iskA12 ASN 19 HD21 0.02 0.36 0.09 -0.04 7.03 7.45 1iskA12 ASN 19 HD22 0.02 -0.10 -0.00 -0.04 7.74 7.62 1iskA12 ALA 20 H -0.08 0.35 -0.44 -0.55 8.40 7.68 1iskA12 ALA 20 HA -0.03 0.03 0.47 -0.75 4.34 4.05 1iskA12 ALA 20 HB3 -0.05 -0.02 0.10 -0.04 1.41 1.40 1iskA12 GLY 21 H -0.09 0.31 -0.32 -0.55 8.43 7.78 1iskA12 GLY 21 HA2 -0.07 0.07 0.34 -0.51 4.01 3.83 1iskA12 GLY 21 HA3 -0.04 0.12 0.60 -0.51 4.01 4.17 1iskA12 ASP 22 H -0.10 0.60 0.07 -0.55 8.40 8.42 1iskA12 ASP 22 HA -0.05 0.24 0.95 -0.75 4.63 5.01 1iskA12 ASP 22 HB2 -0.05 -0.29 0.18 -0.04 2.71 2.51 1iskA12 ASP 22 HB3 -0.05 0.13 0.02 -0.04 2.70 2.76 1iskA12 LEU 23 H -0.05 0.41 -0.15 -0.55 8.37 8.04 1iskA12 LEU 23 HA -0.09 0.08 0.28 -0.75 4.35 3.87 1iskA12 LEU 23 HB2 -0.00 0.02 -0.00 -0.04 1.64 1.61 1iskA12 LEU 23 HB3 0.03 0.00 0.04 -0.04 1.64 1.67 1iskA12 LEU 23 HG -0.04 0.02 -0.10 -0.04 1.64 1.48 1iskA12 LEU 23 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 1iskA12 LEU 23 HD23 0.03 0.02 -0.21 -0.04 0.89 0.69 1iskA12 ASP 24 H -0.04 0.04 -0.63 -0.55 8.40 7.23 1iskA12 ASP 24 HA -0.04 0.15 0.41 -0.75 4.63 4.39 1iskA12 ASP 24 HB2 -0.03 -0.02 0.08 -0.04 2.71 2.70 1iskA12 ASP 24 HB3 -0.04 0.06 -0.03 -0.04 2.70 2.65 1iskA12 GLY 25 H -0.05 0.11 0.01 -0.55 8.43 7.96 1iskA12 GLY 25 HA2 -0.05 0.07 0.31 -0.51 4.01 3.84 1iskA12 GLY 25 HA3 -0.04 0.07 0.30 -0.51 4.01 3.83 1iskA12 ILE 26 H -0.08 0.41 -0.59 -0.55 8.25 7.44 1iskA12 ILE 26 HA 0.04 0.06 0.54 -0.75 4.18 4.06 1iskA12 ILE 26 HB -0.13 0.01 -0.01 -0.04 1.89 1.72 1iskA12 ILE 26 HG12 -0.42 0.00 -0.14 -0.04 1.49 0.88 1iskA12 ILE 26 HG13 -0.16 -0.05 -0.17 -0.04 1.21 0.79 1iskA12 ILE 26 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.60 1iskA12 ILE 26 HD13 -0.27 0.01 -0.62 -0.04 0.88 -0.04 1iskA12 VAL 27 H -0.08 0.57 -0.08 -0.55 8.24 8.10 1iskA12 VAL 27 HA -0.75 -0.00 0.39 -0.75 4.13 3.01 1iskA12 VAL 27 HB -0.07 0.12 0.28 -0.04 2.12 2.41 1iskA12 VAL 27 HG13 -0.10 -0.03 0.03 -0.04 0.97 0.83 1iskA12 VAL 27 HG23 0.16 -0.08 0.04 -0.04 0.95 1.03 1iskA12 ALA 28 H -0.20 0.11 -0.78 -0.55 8.40 6.98 1iskA12 ALA 28 HA -0.21 0.14 0.71 -0.75 4.34 4.23 1iskA12 ALA 28 HB3 -0.09 -0.05 -0.04 -0.04 1.41 1.19 1iskA12 LEU 29 H -0.15 0.10 -0.24 -0.55 8.37 7.53 1iskA12 LEU 29 HA 0.02 -0.06 0.44 -0.75 4.35 4.00 1iskA12 LEU 29 HB2 0.12 0.07 0.41 -0.04 1.64 2.20 1iskA12 LEU 29 HB3 0.28 -0.12 0.07 -0.04 1.64 1.84 1iskA12 LEU 29 HG 0.07 0.06 0.04 -0.04 1.64 1.77 1iskA12 LEU 29 HD13 0.22 -0.03 -0.09 -0.04 0.93 0.98 1iskA12 LEU 29 HD23 0.14 -0.03 0.02 -0.04 0.89 0.98 1iskA12 PHE 30 H -0.16 0.30 -0.03 -0.55 8.34 7.89 1iskA12 PHE 30 HA -0.12 -0.02 0.66 -0.75 4.62 4.38 1iskA12 PHE 30 HB2 -0.16 0.00 0.10 -0.04 3.15 3.05 1iskA12 PHE 30 HB3 -0.12 -0.13 0.02 -0.04 3.06 2.79 1iskA12 PHE 30 HD2 0.05 -0.11 -0.12 -0.04 7.28 7.05 1iskA12 PHE 30 HE2 0.04 -0.16 -0.34 -0.04 7.38 6.89 1iskA12 PHE 30 HZ 0.22 -0.09 -0.16 -0.04 7.32 7.25 1iskA12 ALA 31 H 0.09 0.51 0.20 -0.55 8.40 8.65 1iskA12 ALA 31 HA -0.04 0.14 0.35 -0.75 4.34 4.03 1iskA12 ALA 31 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 1iskA12 ASP 32 H -0.00 0.03 0.23 -0.55 8.40 8.11 1iskA12 ASP 32 HA -0.01 0.39 0.98 -0.75 4.63 5.23 1iskA12 ASP 32 HB2 -0.01 -0.05 0.16 -0.04 2.71 2.76 1iskA12 ASP 32 HB3 -0.05 0.14 0.06 -0.04 2.70 2.81 1iskA12 ASP 33 H 0.03 0.02 0.14 -0.55 8.40 8.04 1iskA12 ASP 33 HA 0.03 0.15 1.03 -0.75 4.63 5.09 1iskA12 ASP 33 HB2 0.01 -0.04 0.08 -0.04 2.71 2.72 1iskA12 ASP 33 HB3 0.00 0.05 0.11 -0.04 2.70 2.82 1iskA12 ALA 34 H 0.11 0.04 -0.36 -0.55 8.40 7.65 1iskA12 ALA 34 HA -0.02 0.25 0.55 -0.75 4.34 4.36 1iskA12 ALA 34 HB3 0.02 -0.03 -0.16 -0.04 1.41 1.20 1iskA12 THR 35 H -0.09 0.43 0.12 -0.55 8.28 8.19 1iskA12 THR 35 HA -0.08 0.31 0.86 -0.75 4.39 4.73 1iskA12 THR 35 HB -0.07 -0.07 -0.07 -0.04 4.32 4.07 1iskA12 THR 35 HG23 -0.04 0.06 -0.18 -0.04 1.22 1.03 1iskA12 VAL 36 H -0.14 0.63 0.21 -0.55 8.24 8.39 1iskA12 VAL 36 HA -0.14 0.25 0.97 -0.75 4.13 4.46 1iskA12 VAL 36 HB -0.20 0.03 0.06 -0.04 2.12 1.97 1iskA12 VAL 36 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.72 1iskA12 VAL 36 HG23 -0.27 -0.02 -0.15 -0.04 0.95 0.46 1iskA12 GLU 37 H -0.06 0.37 0.19 -0.55 8.60 8.56 1iskA12 GLU 37 HA -0.13 0.32 0.76 -0.75 4.29 4.48 1iskA12 GLU 37 HB2 -0.03 -0.10 0.30 -0.04 2.09 2.22 1iskA12 GLU 37 HB3 -0.06 -0.08 0.02 -0.04 1.99 1.83 1iskA12 GLU 37 HG2 -0.07 0.24 -0.37 -0.04 2.34 2.10 1iskA12 GLU 37 HG3 -0.04 -0.05 -0.16 -0.04 2.34 2.05 1iskA12 ASP 38 H -0.14 0.37 -0.03 -0.55 8.40 8.05 1iskA12 ASP 38 HA 0.00 0.50 0.89 -0.75 4.63 5.28 1iskA12 ASP 38 HB2 0.07 -0.02 -0.19 -0.04 2.71 2.53 1iskA12 ASP 38 HB3 0.27 -0.01 -0.09 -0.04 2.70 2.82 1iskA12 PRO 39 HA -0.02 -0.01 0.33 -0.51 4.44 4.23 1iskA12 PRO 39 HB2 -0.10 0.00 0.01 -0.04 2.28 2.15 1iskA12 PRO 39 HB3 -0.48 0.00 0.03 -0.04 2.02 1.53 1iskA12 PRO 39 HG2 -0.20 0.08 0.10 -0.04 2.03 1.97 1iskA12 PRO 39 HG3 -0.53 0.05 0.04 -0.04 2.03 1.56 1iskA12 PRO 39 HD2 -0.05 0.20 0.16 -0.04 3.68 3.94 1iskA12 PRO 39 HD3 0.00 0.13 0.23 -0.04 3.65 3.97 1iskA12 VAL 40 H 0.05 0.38 0.07 -0.55 8.24 8.20 1iskA12 VAL 40 HA 0.02 0.10 0.31 -0.75 4.13 3.81 1iskA12 VAL 40 HB 0.08 -0.02 0.05 -0.04 2.12 2.19 1iskA12 VAL 40 HG13 0.02 0.10 0.26 -0.04 0.97 1.32 1iskA12 VAL 40 HG23 0.24 0.08 -0.38 -0.04 0.95 0.85 1iskA12 GLY 41 H 0.03 0.11 0.11 -0.55 8.43 8.13 1iskA12 GLY 41 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 1iskA12 GLY 41 HA3 0.04 0.11 0.47 -0.51 4.01 4.12 1iskA12 SER 42 H -0.01 -0.05 -0.13 -0.55 8.46 7.73 1iskA12 SER 42 HA -0.03 -0.09 0.31 -0.75 4.49 3.92 1iskA12 SER 42 HB2 -0.02 0.15 0.28 -0.04 3.95 4.31 1iskA12 SER 42 HB3 -0.03 -0.04 0.03 -0.04 3.93 3.86 1iskA12 GLU 43 H -0.07 0.02 -0.10 -0.55 8.60 7.89 1iskA12 GLU 43 HA -0.12 0.10 0.29 -0.75 4.29 3.80 1iskA12 GLU 43 HB2 -0.08 0.15 -0.73 -0.04 2.09 1.39 1iskA12 GLU 43 HB3 -0.17 -0.04 -0.22 -0.04 1.99 1.51 1iskA12 GLU 43 HG2 -0.19 -0.01 0.02 -0.04 2.34 2.11 1iskA12 GLU 43 HG3 -0.09 0.06 0.06 -0.04 2.34 2.32 1iskA12 PRO 44 HA -0.14 0.31 0.68 -0.51 4.44 4.78 1iskA12 PRO 44 HB2 -0.08 -0.02 0.00 -0.04 2.28 2.14 1iskA12 PRO 44 HB3 -0.08 0.01 0.08 -0.04 2.02 2.00 1iskA12 PRO 44 HG2 -0.07 0.05 0.04 -0.04 2.03 2.01 1iskA12 PRO 44 HG3 -0.06 0.02 0.05 -0.04 2.03 2.00 1iskA12 PRO 44 HD2 -0.09 0.18 0.11 -0.04 3.68 3.83 1iskA12 PRO 44 HD3 -0.07 -0.07 0.12 -0.04 3.65 3.58 1iskA12 ARG 45 H -0.15 0.34 0.16 -0.55 8.46 8.26 1iskA12 ARG 45 HA -0.15 0.14 0.70 -0.75 4.34 4.28 1iskA12 ARG 45 HB2 -0.27 -0.09 0.06 -0.04 1.90 1.56 1iskA12 ARG 45 HB3 -0.17 -0.08 -0.25 -0.04 1.80 1.26 1iskA12 ARG 45 HG2 -0.48 0.14 -0.83 -0.04 1.67 0.46 1iskA12 ARG 45 HG3 -0.99 -0.02 -0.18 -0.04 1.67 0.44 1iskA12 ARG 45 HD2 -0.18 -0.10 -0.05 -0.04 3.22 2.85 1iskA12 ARG 45 HD3 -0.20 0.10 0.14 -0.04 3.22 3.22 1iskA12 SER 46 H -0.07 0.17 0.09 -0.55 8.46 8.10 1iskA12 SER 46 HA -0.04 0.29 1.01 -0.75 4.49 4.99 1iskA12 SER 46 HB2 -0.02 0.12 0.05 -0.04 3.95 4.05 1iskA12 SER 46 HB3 -0.04 -0.05 0.07 -0.04 3.93 3.87 1iskA12 GLY 47 H 0.02 0.65 0.13 -0.55 8.43 8.68 1iskA12 GLY 47 HA2 0.03 0.13 0.49 -0.51 4.01 4.15 1iskA12 GLY 47 HA3 0.02 0.08 0.81 -0.51 4.01 4.41 1iskA12 THR 48 H 0.06 0.27 0.26 -0.55 8.28 8.32 1iskA12 THR 48 HA 0.18 0.13 0.50 -0.75 4.39 4.44 1iskA12 THR 48 HB 0.05 -0.02 0.06 -0.04 4.32 4.37 1iskA12 THR 48 HG23 0.06 0.03 0.12 -0.04 1.22 1.39 1iskA12 ALA 49 H 0.04 0.07 -0.22 -0.55 8.40 7.74 1iskA12 ALA 49 HA 0.05 0.14 0.52 -0.75 4.34 4.29 1iskA12 ALA 49 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 1iskA12 ALA 50 H 0.03 0.18 -0.19 -0.55 8.40 7.87 1iskA12 ALA 50 HA 0.02 0.10 0.42 -0.75 4.34 4.13 1iskA12 ALA 50 HB3 -0.04 0.04 -0.06 -0.04 1.41 1.31 1iskA12 ILE 51 H 0.06 0.57 -0.29 -0.55 8.25 8.04 1iskA12 ILE 51 HA -0.02 0.03 0.33 -0.75 4.18 3.77 1iskA12 ILE 51 HB 0.21 0.03 0.08 -0.04 1.89 2.17 1iskA12 ILE 51 HG12 -0.10 -0.12 -0.03 -0.04 1.49 1.20 1iskA12 ILE 51 HG13 0.01 0.16 -0.08 -0.04 1.21 1.26 1iskA12 ILE 51 HG23 0.41 -0.01 -0.19 -0.04 0.93 1.10 1iskA12 ILE 51 HD13 0.03 -0.01 -0.45 -0.04 0.88 0.42 1iskA12 ARG 52 H 0.15 0.31 -0.58 -0.55 8.46 7.79 1iskA12 ARG 52 HA 0.27 0.05 0.48 -0.75 4.34 4.40 1iskA12 ARG 52 HB2 0.13 0.07 0.17 -0.04 1.90 2.23 1iskA12 ARG 52 HB3 0.10 0.00 0.26 -0.04 1.80 2.12 1iskA12 ARG 52 HG2 0.10 -0.08 -0.09 -0.04 1.67 1.56 1iskA12 ARG 52 HG3 0.07 -0.02 -0.03 -0.04 1.67 1.65 1iskA12 ARG 52 HD2 0.07 0.05 -0.24 -0.04 3.22 3.05 1iskA12 ARG 52 HD3 0.05 -0.03 -0.14 -0.04 3.22 3.06 1iskA12 GLU 53 H 0.09 0.68 0.08 -0.55 8.60 8.91 1iskA12 GLU 53 HA 0.07 -0.02 0.32 -0.75 4.29 3.91 1iskA12 GLU 53 HB2 0.06 0.13 0.19 -0.04 2.09 2.43 1iskA12 GLU 53 HB3 0.06 -0.03 0.00 -0.04 1.99 1.98 1iskA12 GLU 53 HG2 0.04 -0.03 0.04 -0.04 2.34 2.34 1iskA12 GLU 53 HG3 0.05 -0.06 0.10 -0.04 2.34 2.38 1iskA12 PHE 54 H 0.19 0.37 -0.81 -0.55 8.34 7.53 1iskA12 PHE 54 HA -0.04 0.05 0.52 -0.75 4.62 4.40 1iskA12 PHE 54 HB2 -0.10 0.09 0.06 -0.04 3.15 3.17 1iskA12 PHE 54 HB3 -0.19 -0.00 0.13 -0.04 3.06 2.96 1iskA12 PHE 54 HD2 -0.27 -0.03 -0.05 -0.04 7.28 6.89 1iskA12 PHE 54 HE2 -0.16 -0.08 -0.11 -0.04 7.38 6.99 1iskA12 PHE 54 HZ -0.14 -0.03 -0.35 -0.04 7.32 6.76 1iskA12 TYR 55 H 0.05 0.59 0.06 -0.55 8.29 8.44 1iskA12 TYR 55 HA -0.31 -0.04 0.32 -0.75 4.56 3.77 1iskA12 TYR 55 HB2 0.05 0.21 0.32 -0.04 3.06 3.60 1iskA12 TYR 55 HB3 -0.02 -0.09 -0.02 -0.04 2.98 2.81 1iskA12 TYR 55 HD2 0.03 0.01 -0.06 -0.04 7.15 7.08 1iskA12 TYR 55 HE2 -0.08 -0.03 -0.11 -0.04 6.85 6.58 1iskA12 ALA 56 H 0.08 0.64 -0.68 -0.55 8.40 7.89 1iskA12 ALA 56 HA 0.01 0.06 0.58 -0.75 4.34 4.23 1iskA12 ALA 56 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.36 1iskA12 ASN 57 H 0.01 0.49 0.03 -0.55 8.53 8.52 1iskA12 ASN 57 HA 0.00 -0.03 0.36 -0.75 4.76 4.34 1iskA12 ASN 57 HB2 0.05 0.06 0.29 -0.04 2.88 3.24 1iskA12 ASN 57 HB3 0.03 -0.09 0.06 -0.04 2.79 2.75 1iskA12 ASN 57 HD21 0.12 -0.07 -0.03 -0.04 7.03 7.01 1iskA12 ASN 57 HD22 0.06 -0.13 -0.01 -0.04 7.74 7.62 1iskA12 SER 58 H -0.16 0.41 -0.71 -0.55 8.46 7.45 1iskA12 SER 58 HA -0.13 0.09 0.62 -0.75 4.49 4.32 1iskA12 SER 58 HB2 -0.54 -0.03 -0.10 -0.04 3.95 3.24 1iskA12 SER 58 HB3 -0.27 0.09 0.00 -0.04 3.93 3.71 1iskA12 LEU 59 H -0.07 0.46 0.04 -0.55 8.37 8.26 1iskA12 LEU 59 HA -0.05 0.04 0.44 -0.75 4.35 4.02 1iskA12 LEU 59 HB2 -0.03 0.19 0.34 -0.04 1.64 2.09 1iskA12 LEU 59 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.60 1iskA12 LEU 59 HG -0.06 -0.04 0.10 -0.04 1.64 1.60 1iskA12 LEU 59 HD13 -0.09 -0.04 0.05 -0.04 0.93 0.81 1iskA12 LEU 59 HD23 -0.05 0.07 0.11 -0.04 0.89 0.98 1iskA12 LYS 60 H -0.03 0.27 -0.84 -0.55 8.42 7.27 1iskA12 LYS 60 HA -0.00 -0.05 0.28 -0.75 4.32 3.79 1iskA12 LYS 60 HB2 0.00 -0.08 0.02 -0.04 1.87 1.77 1iskA12 LYS 60 HB3 -0.01 0.30 -0.04 -0.04 1.79 2.00 1iskA12 LYS 60 HG2 0.02 -0.00 -0.21 -0.04 1.46 1.22 1iskA12 LYS 60 HG3 0.01 -0.05 0.07 -0.04 1.46 1.45 1iskA12 LYS 60 HD2 0.01 -0.08 0.00 -0.04 1.69 1.59 1iskA12 LYS 60 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1iskA12 LYS 60 HE2 0.01 0.18 0.04 -0.04 2.99 3.18 1iskA12 LYS 60 HE3 0.02 -0.08 0.01 -0.04 2.99 2.89 1iskA12 LEU 61 H -0.02 0.51 -0.55 -0.55 8.37 7.77 1iskA12 LEU 61 HA 0.05 0.11 0.75 -0.75 4.35 4.50 1iskA12 LEU 61 HB2 0.05 -0.05 0.01 -0.04 1.64 1.61 1iskA12 LEU 61 HB3 -0.01 0.11 0.09 -0.04 1.64 1.79 1iskA12 LEU 61 HG 0.12 0.02 -0.38 -0.04 1.64 1.35 1iskA12 LEU 61 HD13 0.26 -0.01 -0.02 -0.04 0.93 1.12 1iskA12 LEU 61 HD23 -0.03 -0.03 -0.13 -0.04 0.89 0.66 1iskA12 PRO 62 HA 0.03 0.20 0.57 -0.51 4.44 4.73 1iskA12 PRO 62 HB2 0.05 -0.04 0.26 -0.04 2.28 2.51 1iskA12 PRO 62 HB3 0.03 0.03 0.15 -0.04 2.02 2.19 1iskA12 PRO 62 HG2 0.07 -0.04 0.17 -0.04 2.03 2.19 1iskA12 PRO 62 HG3 0.04 0.02 0.14 -0.04 2.03 2.19 1iskA12 PRO 62 HD2 0.11 0.02 0.17 -0.04 3.68 3.94 1iskA12 PRO 62 HD3 0.05 0.25 0.32 -0.04 3.65 4.23 1iskA12 LEU 63 H 0.02 0.63 0.23 -0.55 8.37 8.70 1iskA12 LEU 63 HA 0.11 0.33 1.12 -0.75 4.35 5.15 1iskA12 LEU 63 HB2 0.03 -0.12 -0.06 -0.04 1.64 1.45 1iskA12 LEU 63 HB3 0.09 -0.08 -0.18 -0.04 1.64 1.42 1iskA12 LEU 63 HG -0.03 0.17 -0.09 -0.04 1.64 1.65 1iskA12 LEU 63 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.62 1iskA12 LEU 63 HD23 -0.17 -0.04 -0.15 -0.04 0.89 0.48 1iskA12 ALA 64 H 0.07 0.40 0.35 -0.55 8.40 8.67 1iskA12 ALA 64 HA 0.01 0.20 0.99 -0.75 4.34 4.78 1iskA12 ALA 64 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1iskA12 VAL 65 H -0.00 0.21 0.17 -0.55 8.24 8.07 1iskA12 VAL 65 HA 0.08 0.42 1.00 -0.75 4.13 4.88 1iskA12 VAL 65 HB -0.05 0.02 0.06 -0.04 2.12 2.10 1iskA12 VAL 65 HG13 0.04 -0.03 -0.21 -0.04 0.97 0.73 1iskA12 VAL 65 HG23 -0.02 -0.02 -0.20 -0.04 0.95 0.67 1iskA12 GLU 66 H 0.20 0.49 0.30 -0.55 8.60 9.04 1iskA12 GLU 66 HA 0.26 0.05 0.72 -0.75 4.29 4.58 1iskA12 GLU 66 HB2 0.08 0.07 -0.07 -0.04 2.09 2.12 1iskA12 GLU 66 HB3 0.07 0.04 0.00 -0.04 1.99 2.07 1iskA12 GLU 66 HG2 0.03 0.12 -0.13 -0.04 2.34 2.31 1iskA12 GLU 66 HG3 0.06 -0.10 0.04 -0.04 2.34 2.29 1iskA12 LEU 67 H 0.18 0.11 0.13 -0.55 8.37 8.24 1iskA12 LEU 67 HA -0.76 0.03 0.54 -0.75 4.35 3.41 1iskA12 LEU 67 HB2 -0.50 0.00 0.10 -0.04 1.64 1.20 1iskA12 LEU 67 HB3 -0.38 0.06 -0.07 -0.04 1.64 1.20 1iskA12 LEU 67 HG -3.46 -0.01 -0.12 -0.04 1.64 -1.99 1iskA12 LEU 67 HD13 -0.33 -0.00 -0.13 -0.04 0.93 0.43 1iskA12 LEU 67 HD23 -0.39 0.12 -0.04 -0.04 0.89 0.54 1iskA12 THR 68 H -0.26 0.04 0.22 -0.55 8.28 7.73 1iskA12 THR 68 HA -0.08 0.06 0.39 -0.75 4.39 4.00 1iskA12 THR 68 HB -0.04 0.13 0.12 -0.04 4.32 4.48 1iskA12 THR 68 HG23 -0.04 0.02 -0.21 -0.04 1.22 0.95 1iskA12 GLN 69 H -0.10 0.23 0.26 -0.55 8.47 8.31 1iskA12 GLN 69 HA -0.03 0.11 0.51 -0.75 4.36 4.19 1iskA12 GLN 69 HB2 -0.03 0.23 0.40 -0.04 2.15 2.71 1iskA12 GLN 69 HB3 -0.00 -0.02 0.15 -0.04 2.02 2.10 1iskA12 GLN 69 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 1iskA12 GLN 69 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.34 1iskA12 GLN 69 HE21 0.06 0.14 -0.04 -0.04 6.97 7.09 1iskA12 GLN 69 HE22 0.05 -0.04 -0.01 -0.04 7.69 7.64 1iskA12 GLU 70 H -0.05 0.21 0.32 -0.55 8.60 8.54 1iskA12 GLU 70 HA -0.04 0.11 0.31 -0.75 4.29 3.92 1iskA12 GLU 70 HB2 -0.00 -0.03 -0.30 -0.04 2.09 1.72 1iskA12 GLU 70 HB3 0.01 -0.07 0.00 -0.04 1.99 1.89 1iskA12 GLU 70 HG2 -0.01 -0.09 0.09 -0.04 2.34 2.29 1iskA12 GLU 70 HG3 -0.02 0.14 0.36 -0.04 2.34 2.78 1iskA12 VAL 71 H 0.02 0.24 0.05 -0.55 8.24 8.00 1iskA12 VAL 71 HA 0.20 0.18 0.78 -0.75 4.13 4.53 1iskA12 VAL 71 HB 0.03 -0.00 0.11 -0.04 2.12 2.22 1iskA12 VAL 71 HG13 0.16 -0.01 -0.20 -0.04 0.97 0.89 1iskA12 VAL 71 HG23 -0.06 0.07 -0.33 -0.04 0.95 0.59 1iskA12 ARG 72 H 0.09 0.86 0.05 -0.55 8.46 8.90 1iskA12 ARG 72 HA 0.03 0.10 0.54 -0.75 4.34 4.25 1iskA12 ARG 72 HB2 -0.01 -0.09 0.28 -0.04 1.90 2.05 1iskA12 ARG 72 HB3 -0.00 0.01 0.06 -0.04 1.80 1.83 1iskA12 ARG 72 HG2 0.02 0.34 0.15 -0.04 1.67 2.13 1iskA12 ARG 72 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 1iskA12 ARG 72 HD2 0.01 0.03 -0.05 -0.04 3.22 3.16 1iskA12 ARG 72 HD3 0.02 -0.14 -0.32 -0.04 3.22 2.75 1iskA12 ALA 73 H 0.05 0.41 0.22 -0.55 8.40 8.54 1iskA12 ALA 73 HA 0.09 0.30 0.91 -0.75 4.34 4.88 1iskA12 ALA 73 HB3 0.05 -0.03 0.11 -0.04 1.41 1.50 1iskA12 VAL 74 H 0.04 0.74 0.25 -0.55 8.24 8.73 1iskA12 VAL 74 HA 0.01 -0.05 0.42 -0.75 4.13 3.75 1iskA12 VAL 74 HB 0.01 0.16 -0.50 -0.04 2.12 1.75 1iskA12 VAL 74 HG13 0.00 0.01 -0.21 -0.04 0.97 0.73 1iskA12 VAL 74 HG23 0.00 -0.02 0.10 -0.04 0.95 0.99 1iskA12 ALA 75 H 0.01 0.15 0.14 -0.55 8.40 8.15 1iskA12 ALA 75 HA 0.02 0.04 0.35 -0.75 4.34 3.99 1iskA12 ALA 75 HB3 0.01 0.08 0.04 -0.04 1.41 1.51 1iskA12 ASN 76 H 0.03 0.02 -0.11 -0.55 8.53 7.92 1iskA12 ASN 76 HA 0.06 -0.08 0.18 -0.75 4.76 4.16 1iskA12 ASN 76 HB2 0.07 0.23 0.05 -0.04 2.88 3.19 1iskA12 ASN 76 HB3 0.12 0.08 0.10 -0.04 2.79 3.05 1iskA12 ASN 76 HD21 0.04 0.12 -0.10 -0.04 7.03 7.05 1iskA12 ASN 76 HD22 0.03 -0.02 -0.09 -0.04 7.74 7.62 1iskA12 GLU 77 H 0.06 0.08 -1.02 -0.55 8.60 7.16 1iskA12 GLU 77 HA 0.13 0.23 1.05 -0.75 4.29 4.95 1iskA12 GLU 77 HB2 0.04 0.16 0.06 -0.04 2.09 2.30 1iskA12 GLU 77 HB3 0.03 -0.05 0.03 -0.04 1.99 1.95 1iskA12 GLU 77 HG2 0.08 0.13 0.24 -0.04 2.34 2.74 1iskA12 GLU 77 HG3 0.02 -0.05 0.02 -0.04 2.34 2.29 1iskA12 ALA 78 H 0.17 0.63 0.11 -0.55 8.40 8.76 1iskA12 ALA 78 HA 0.17 0.16 0.54 -0.75 4.34 4.45 1iskA12 ALA 78 HB3 0.42 -0.02 -0.12 -0.04 1.41 1.66 1iskA12 ALA 79 H 0.04 0.60 0.03 -0.55 8.40 8.53 1iskA12 ALA 79 HA -0.13 0.33 1.10 -0.75 4.34 4.89 1iskA12 ALA 79 HB3 -0.28 0.01 0.10 -0.04 1.41 1.19 1iskA12 PHE 80 H -1.05 0.69 0.34 -0.55 8.34 7.77 1iskA12 PHE 80 HA 0.02 0.23 1.15 -0.75 4.62 5.28 1iskA12 PHE 80 HB2 0.02 -0.01 0.02 -0.04 3.15 3.15 1iskA12 PHE 80 HB3 0.01 -0.11 0.09 -0.04 3.06 3.01 1iskA12 PHE 80 HD2 0.24 -0.13 -0.23 -0.04 7.28 7.11 1iskA12 PHE 80 HE2 -0.36 -0.05 0.02 -0.04 7.38 6.94 1iskA12 PHE 80 HZ -2.89 -0.05 -0.02 -0.04 7.32 4.32 1iskA12 ALA 81 H 0.07 0.39 0.35 -0.55 8.40 8.67 1iskA12 ALA 81 HA 0.15 0.24 1.18 -0.75 4.34 5.16 1iskA12 ALA 81 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 1iskA12 PHE 82 H 0.36 0.51 0.24 -0.55 8.34 8.89 1iskA12 PHE 82 HA 0.06 0.05 0.88 -0.75 4.62 4.85 1iskA12 PHE 82 HB2 0.10 0.04 -0.03 -0.04 3.15 3.23 1iskA12 PHE 82 HB3 0.06 -0.01 -0.14 -0.04 3.06 2.93 1iskA12 PHE 82 HD2 0.19 -0.05 -0.33 -0.04 7.28 7.05 1iskA12 PHE 82 HE2 -0.21 -0.01 -0.05 -0.04 7.38 7.07 1iskA12 PHE 82 HZ -0.19 0.06 -0.15 -0.04 7.32 7.00 1iskA12 THR 83 H 0.21 0.43 0.19 -0.55 8.28 8.56 1iskA12 THR 83 HA 0.11 0.33 1.23 -0.75 4.39 5.31 1iskA12 THR 83 HB 0.05 -0.01 0.02 -0.04 4.32 4.34 1iskA12 THR 83 HG23 0.02 0.02 -0.11 -0.04 1.22 1.10 1iskA12 VAL 84 H 0.09 0.48 0.19 -0.55 8.24 8.45 1iskA12 VAL 84 HA 0.06 0.20 0.82 -0.75 4.13 4.46 1iskA12 VAL 84 HB -0.05 0.04 -0.09 -0.04 2.12 1.98 1iskA12 VAL 84 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.74 1iskA12 VAL 84 HG23 -0.12 -0.06 -0.05 -0.04 0.95 0.68 1iskA12 SER 85 H 0.08 0.51 0.32 -0.55 8.46 8.83 1iskA12 SER 85 HA 0.19 0.20 1.20 -0.75 4.49 5.33 1iskA12 SER 85 HB2 0.07 0.13 0.16 -0.04 3.95 4.27 1iskA12 SER 85 HB3 0.08 -0.04 0.14 -0.04 3.93 4.08 1iskA12 PHE 86 H 0.31 0.75 0.45 -0.55 8.34 9.29 1iskA12 PHE 86 HA 0.03 0.17 0.63 -0.75 4.62 4.70 1iskA12 PHE 86 HB2 0.04 0.07 -0.03 -0.04 3.15 3.19 1iskA12 PHE 86 HB3 0.01 -0.02 -0.43 -0.04 3.06 2.59 1iskA12 PHE 86 HD2 0.02 0.07 -0.11 -0.04 7.28 7.22 1iskA12 PHE 86 HE2 -0.43 -0.06 -0.19 -0.04 7.38 6.67 1iskA12 PHE 86 HZ -0.24 -0.03 -0.13 -0.04 7.32 6.87 1iskA12 GLU 87 H 0.05 0.29 0.20 -0.55 8.60 8.59 1iskA12 GLU 87 HA -0.28 0.12 1.26 -0.75 4.29 4.64 1iskA12 GLU 87 HB2 -0.05 -0.07 0.02 -0.04 2.09 1.95 1iskA12 GLU 87 HB3 -0.01 0.02 0.13 -0.04 1.99 2.09 1iskA12 GLU 87 HG2 -0.01 0.03 -0.41 -0.04 2.34 1.91 1iskA12 GLU 87 HG3 -0.05 0.07 -0.44 -0.04 2.34 1.88 1iskA12 TYR 88 H -0.11 0.50 0.32 -0.55 8.29 8.46 1iskA12 TYR 88 HA -0.04 0.22 0.88 -0.75 4.56 4.86 1iskA12 TYR 88 HB2 -0.25 0.03 0.02 -0.04 3.06 2.82 1iskA12 TYR 88 HB3 -0.06 -0.00 -0.14 -0.04 2.98 2.74 1iskA12 TYR 88 HD2 0.09 0.05 -0.11 -0.04 7.15 7.14 1iskA12 TYR 88 HE2 0.14 0.02 -0.04 -0.04 6.85 6.93 1iskA12 GLN 89 H -0.31 0.17 0.11 -0.55 8.47 7.89 1iskA12 GLN 89 HA -0.05 0.08 0.42 -0.75 4.36 4.05 1iskA12 GLN 89 HB2 -0.07 0.02 0.15 -0.04 2.15 2.21 1iskA12 GLN 89 HB3 -0.13 0.03 0.14 -0.04 2.02 2.02 1iskA12 GLN 89 HG2 -0.37 0.00 0.13 -0.04 2.40 2.13 1iskA12 GLN 89 HG3 -0.13 -0.01 0.14 -0.04 2.39 2.35 1iskA12 GLN 89 HE21 -0.09 -0.01 0.04 -0.04 6.97 6.87 1iskA12 GLN 89 HE22 -0.05 -0.00 0.03 -0.04 7.69 7.63 1iskA12 GLY 90 H -0.00 0.51 0.47 -0.55 8.43 8.86 1iskA12 GLY 90 HA2 0.00 0.01 0.38 -0.51 4.01 3.89 1iskA12 GLY 90 HA3 0.02 0.04 0.35 -0.51 4.01 3.92 1iskA12 ARG 91 H -0.00 0.54 0.30 -0.55 8.46 8.75 1iskA12 ARG 91 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1iskA12 ARG 91 HB2 -0.02 0.10 0.25 -0.04 1.90 2.20 1iskA12 ARG 91 HB3 -0.01 0.14 0.41 -0.04 1.80 2.30 1iskA12 ARG 91 HG2 0.00 0.07 -0.65 -0.04 1.67 1.05 1iskA12 ARG 91 HG3 -0.02 -0.07 -0.33 -0.04 1.67 1.21 1iskA12 ARG 91 HD2 -0.01 -0.05 -0.10 -0.04 3.22 3.02 1iskA12 ARG 91 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.16 1iskA12 LYS 92 H -0.03 0.44 0.43 -0.55 8.42 8.70 1iskA12 LYS 92 HA -0.12 0.05 0.87 -0.75 4.32 4.37 1iskA12 LYS 92 HB2 -0.02 -0.00 -0.01 -0.04 1.87 1.79 1iskA12 LYS 92 HB3 -0.04 0.02 0.04 -0.04 1.79 1.77 1iskA12 LYS 92 HG2 -0.03 -0.06 -0.03 -0.04 1.46 1.30 1iskA12 LYS 92 HG3 -0.02 0.02 0.08 -0.04 1.46 1.50 1iskA12 LYS 92 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1iskA12 LYS 92 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.60 1iskA12 LYS 92 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1iskA12 LYS 92 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1iskA12 THR 93 H -0.21 0.60 0.42 -0.55 8.28 8.54 1iskA12 THR 93 HA -0.01 0.21 0.70 -0.75 4.39 4.54 1iskA12 THR 93 HB -0.54 0.03 -0.03 -0.04 4.32 3.74 1iskA12 THR 93 HG23 0.07 -0.04 -0.22 -0.04 1.22 0.99 1iskA12 VAL 94 H 0.14 0.39 0.21 -0.55 8.24 8.43 1iskA12 VAL 94 HA 0.24 0.34 1.25 -0.75 4.13 5.20 1iskA12 VAL 94 HB 0.07 -0.07 -0.05 -0.04 2.12 2.04 1iskA12 VAL 94 HG13 0.03 -0.02 0.06 -0.04 0.97 1.00 1iskA12 VAL 94 HG23 0.07 0.03 -0.11 -0.04 0.95 0.90 1iskA12 VAL 95 H 0.21 0.41 0.31 -0.55 8.24 8.62 1iskA12 VAL 95 HA 0.19 0.28 1.05 -0.75 4.13 4.89 1iskA12 VAL 95 HB 0.05 -0.04 0.11 -0.04 2.12 2.20 1iskA12 VAL 95 HG13 0.13 0.03 0.01 -0.04 0.97 1.10 1iskA12 VAL 95 HG23 0.19 -0.01 -0.10 -0.04 0.95 0.99 1iskA12 ALA 96 H 0.12 0.34 0.23 -0.55 8.40 8.55 1iskA12 ALA 96 HA 0.11 0.33 1.16 -0.75 4.34 5.19 1iskA12 ALA 96 HB3 0.11 -0.03 0.05 -0.04 1.41 1.50 1iskA12 PRO 97 HA 0.09 0.13 0.67 -0.51 4.44 4.82 1iskA12 PRO 97 HB2 0.06 -0.01 -0.13 -0.04 2.28 2.16 1iskA12 PRO 97 HB3 0.12 -0.02 0.01 -0.04 2.02 2.09 1iskA12 PRO 97 HG2 0.07 -0.00 -0.10 -0.04 2.03 1.96 1iskA12 PRO 97 HG3 0.03 0.05 -0.06 -0.04 2.03 2.01 1iskA12 PRO 97 HD2 0.13 0.20 -0.09 -0.04 3.68 3.88 1iskA12 PRO 97 HD3 0.09 0.00 -0.30 -0.04 3.65 3.41 1iskA12 ILE 98 H -0.00 0.49 0.30 -0.55 8.25 8.49 1iskA12 ILE 98 HA 0.04 0.19 1.28 -0.75 4.18 4.94 1iskA12 ILE 98 HB -0.09 -0.02 0.20 -0.04 1.89 1.94 1iskA12 ILE 98 HG12 0.06 0.02 -0.16 -0.04 1.49 1.37 1iskA12 ILE 98 HG13 0.04 0.06 0.00 -0.04 1.21 1.27 1iskA12 ILE 98 HG23 0.13 -0.02 -0.27 -0.04 0.93 0.73 1iskA12 ILE 98 HD13 0.08 -0.02 -0.07 -0.04 0.88 0.83 1iskA12 ASP 99 H -0.14 0.40 0.29 -0.55 8.40 8.41 1iskA12 ASP 99 HA -0.24 0.20 1.10 -0.75 4.63 4.93 1iskA12 ASP 99 HB2 -0.06 -0.06 0.14 -0.04 2.71 2.70 1iskA12 ASP 99 HB3 -0.58 -0.02 0.00 -0.04 2.70 2.05 1iskA12 HIS 100 H -0.17 0.60 0.11 -0.55 8.41 8.41 1iskA12 HIS 100 HA -0.30 0.21 1.09 -0.75 4.63 4.88 1iskA12 HIS 100 HB2 -0.04 -0.03 0.10 -0.04 3.26 3.25 1iskA12 HIS 100 HB3 -0.04 0.02 -0.00 -0.04 3.20 3.13 1iskA12 HIS 100 HD2 -0.24 0.07 -0.40 -0.04 6.97 6.35 1iskA12 HIS 100 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.59 1iskA12 PHE 101 H 0.06 0.75 0.27 -0.55 8.34 8.87 1iskA12 PHE 101 HA 0.02 0.08 0.78 -0.75 4.62 4.75 1iskA12 PHE 101 HB2 0.40 0.09 0.20 -0.04 3.15 3.80 1iskA12 PHE 101 HB3 0.19 -0.07 -0.00 -0.04 3.06 3.14 1iskA12 PHE 101 HD2 0.07 -0.05 -0.12 -0.04 7.28 7.14 1iskA12 PHE 101 HE2 -0.28 0.02 -0.10 -0.04 7.38 6.98 1iskA12 PHE 101 HZ -1.29 0.03 -0.08 -0.04 7.32 5.94 1iskA12 ARG 102 H 0.01 0.56 0.30 -0.55 8.46 8.78 1iskA12 ARG 102 HA 0.13 0.22 1.09 -0.75 4.34 5.03 1iskA12 ARG 102 HB2 -0.00 -0.10 0.21 -0.04 1.90 1.97 1iskA12 ARG 102 HB3 0.04 0.06 0.08 -0.04 1.80 1.93 1iskA12 ARG 102 HG2 0.08 0.16 -0.53 -0.04 1.67 1.35 1iskA12 ARG 102 HG3 0.04 -0.00 -0.28 -0.04 1.67 1.38 1iskA12 ARG 102 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.08 1iskA12 ARG 102 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 1iskA12 PHE 103 H 0.29 0.31 0.09 -0.55 8.34 8.47 1iskA12 PHE 103 HA -0.01 -0.07 0.31 -0.75 4.62 4.09 1iskA12 PHE 103 HB2 0.04 0.00 -0.02 -0.04 3.15 3.13 1iskA12 PHE 103 HB3 0.01 -0.05 -0.10 -0.04 3.06 2.88 1iskA12 PHE 103 HD2 0.02 0.08 -0.12 -0.04 7.28 7.22 1iskA12 PHE 103 HE2 -0.09 0.13 -0.01 -0.04 7.38 7.36 1iskA12 PHE 103 HZ -0.38 0.10 -0.03 -0.04 7.32 6.97 1iskA12 ASN 104 H -0.19 0.35 -0.15 -0.55 8.53 8.00 1iskA12 ASN 104 HA 0.06 0.20 1.00 -0.75 4.76 5.26 1iskA12 ASN 104 HB2 -0.08 0.32 0.17 -0.04 2.88 3.25 1iskA12 ASN 104 HB3 -0.01 -0.09 0.07 -0.04 2.79 2.71 1iskA12 ASN 104 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1iskA12 ASN 104 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 1iskA12 GLY 105 H 0.12 0.17 -0.05 -0.55 8.43 8.13 1iskA12 GLY 105 HA2 0.11 0.08 0.19 -0.51 4.01 3.89 1iskA12 GLY 105 HA3 0.07 -0.03 0.38 -0.51 4.01 3.93 1iskA12 ALA 106 H 0.07 0.09 0.24 -0.55 8.40 8.25 1iskA12 ALA 106 HA 0.13 0.11 0.56 -0.75 4.34 4.38 1iskA12 ALA 106 HB3 0.06 0.00 0.12 -0.04 1.41 1.55 1iskA12 GLY 107 H 0.04 0.06 -0.09 -0.55 8.43 7.90 1iskA12 GLY 107 HA2 -0.01 -0.02 0.40 -0.51 4.01 3.87 1iskA12 GLY 107 HA3 -0.02 -0.03 0.32 -0.51 4.01 3.77 1iskA12 LYS 108 H -0.04 0.40 -0.43 -0.55 8.42 7.80 1iskA12 LYS 108 HA -0.82 -0.01 0.23 -0.75 4.32 2.97 1iskA12 LYS 108 HB2 -0.19 0.14 0.32 -0.04 1.87 2.10 1iskA12 LYS 108 HB3 -0.31 -0.09 0.17 -0.04 1.79 1.52 1iskA12 LYS 108 HG2 0.00 0.07 -0.56 -0.04 1.46 0.93 1iskA12 LYS 108 HG3 -0.04 0.14 -0.35 -0.04 1.46 1.17 1iskA12 LYS 108 HD2 -0.01 0.08 0.01 -0.04 1.69 1.73 1iskA12 LYS 108 HD3 0.09 -0.11 -0.02 -0.04 1.68 1.60 1iskA12 LYS 108 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1iskA12 LYS 108 HE3 0.02 0.06 -0.01 -0.04 2.99 3.03 1iskA12 VAL 109 H -0.88 0.20 0.13 -0.55 8.24 7.14 1iskA12 VAL 109 HA -0.46 0.03 0.44 -0.75 4.13 3.39 1iskA12 VAL 109 HB -0.24 0.01 0.15 -0.04 2.12 2.00 1iskA12 VAL 109 HG13 -0.61 0.02 -0.13 -0.04 0.97 0.21 1iskA12 VAL 109 HG23 -0.45 -0.00 0.01 -0.04 0.95 0.46 1iskA12 VAL 110 H -0.18 0.33 0.37 -0.55 8.24 8.21 1iskA12 VAL 110 HA -0.07 0.08 0.91 -0.75 4.13 4.30 1iskA12 VAL 110 HB -0.07 0.06 0.08 -0.04 2.12 2.14 1iskA12 VAL 110 HG13 -0.04 -0.02 0.02 -0.04 0.97 0.89 1iskA12 VAL 110 HG23 -0.08 -0.00 -0.30 -0.04 0.95 0.53 1iskA12 SER 111 H -0.17 0.16 0.21 -0.55 8.46 8.11 1iskA12 SER 111 HA -0.12 0.24 0.94 -0.75 4.49 4.80 1iskA12 SER 111 HB2 -0.05 0.05 0.08 -0.04 3.95 3.99 1iskA12 SER 111 HB3 -0.05 0.01 0.03 -0.04 3.93 3.87 1iskA12 MET 112 H -0.14 0.80 0.35 -0.55 8.47 8.94 1iskA12 MET 112 HA -0.03 0.12 0.93 -0.75 4.52 4.78 1iskA12 MET 112 HB2 -0.16 -0.04 -0.03 -0.04 2.15 1.88 1iskA12 MET 112 HB3 -0.29 0.02 -0.02 -0.04 2.03 1.71 1iskA12 MET 112 HG2 -0.65 0.03 -0.84 -0.04 2.63 1.13 1iskA12 MET 112 HG3 -0.43 0.03 -0.41 -0.04 2.56 1.71 1iskA12 MET 112 HE3 -1.03 0.01 -0.21 -0.04 2.10 0.82 1iskA12 ARG 113 H 0.13 0.51 0.17 -0.55 8.46 8.71 1iskA12 ARG 113 HA -0.00 0.12 1.07 -0.75 4.34 4.76 1iskA12 ARG 113 HB2 0.03 -0.04 0.08 -0.04 1.90 1.94 1iskA12 ARG 113 HB3 -0.00 0.09 0.24 -0.04 1.80 2.09 1iskA12 ARG 113 HG2 -0.00 -0.02 -0.43 -0.04 1.67 1.17 1iskA12 ARG 113 HG3 0.05 0.16 -0.05 -0.04 1.67 1.79 1iskA12 ARG 113 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.20 1iskA12 ARG 113 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 1iskA12 ALA 114 H -0.03 0.74 0.49 -0.55 8.40 9.05 1iskA12 ALA 114 HA -0.16 0.16 1.06 -0.75 4.34 4.64 1iskA12 ALA 114 HB3 0.01 -0.03 0.02 -0.04 1.41 1.36 1iskA12 LEU 115 H -0.09 0.26 0.19 -0.55 8.37 8.19 1iskA12 LEU 115 HA 0.04 0.11 0.67 -0.75 4.35 4.42 1iskA12 LEU 115 HB2 -0.29 0.05 0.02 -0.04 1.64 1.38 1iskA12 LEU 115 HB3 -0.04 -0.05 0.06 -0.04 1.64 1.56 1iskA12 LEU 115 HG -0.02 0.20 0.23 -0.04 1.64 2.01 1iskA12 LEU 115 HD13 -0.08 -0.00 -0.10 -0.04 0.93 0.71 1iskA12 LEU 115 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.84 1iskA12 PHE 116 H 0.39 0.23 0.03 -0.55 8.34 8.44 1iskA12 PHE 116 HA -0.02 0.15 1.03 -0.75 4.62 5.04 1iskA12 PHE 116 HB2 -0.02 0.06 0.03 -0.04 3.15 3.17 1iskA12 PHE 116 HB3 -0.03 -0.07 -0.02 -0.04 3.06 2.91 1iskA12 PHE 116 HD2 -0.03 -0.03 -0.04 -0.04 7.28 7.15 1iskA12 PHE 116 HE2 -0.02 0.02 -0.07 -0.04 7.38 7.28 1iskA12 PHE 116 HZ -0.00 0.03 -0.06 -0.04 7.32 7.25 1iskA12 GLY 117 H -0.08 0.18 0.11 -0.55 8.43 8.08 1iskA12 GLY 117 HA2 -0.45 0.26 0.84 -0.51 4.01 4.15 1iskA12 GLY 117 HA3 -0.18 -0.01 0.30 -0.51 4.01 3.61 1iskA12 GLU 118 H -0.16 0.17 0.15 -0.55 8.60 8.22 1iskA12 GLU 118 HA -0.08 0.26 0.82 -0.75 4.29 4.53 1iskA12 GLU 118 HB2 -0.10 0.05 0.01 -0.04 2.09 2.01 1iskA12 GLU 118 HB3 -0.09 0.00 0.07 -0.04 1.99 1.93 1iskA12 GLU 118 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 1iskA12 GLU 118 HG3 -0.05 0.01 -0.02 -0.04 2.34 2.25 1iskA12 LYS 119 H -0.08 0.01 -0.04 -0.55 8.42 7.75 1iskA12 LYS 119 HA -0.07 0.26 0.78 -0.75 4.32 4.53 1iskA12 LYS 119 HB2 -0.05 -0.08 0.10 -0.04 1.87 1.80 1iskA12 LYS 119 HB3 -0.04 0.06 0.16 -0.04 1.79 1.93 1iskA12 LYS 119 HG2 -0.05 -0.02 -0.06 -0.04 1.46 1.29 1iskA12 LYS 119 HG3 -0.04 0.01 0.03 -0.04 1.46 1.42 1iskA12 LYS 119 HD2 -0.06 0.04 0.14 -0.04 1.69 1.77 1iskA12 LYS 119 HD3 -0.05 0.02 0.04 -0.04 1.68 1.66 1iskA12 LYS 119 HE2 -0.03 -0.01 0.06 -0.04 2.99 2.97 1iskA12 LYS 119 HE3 -0.03 0.02 0.05 -0.04 2.99 2.98 1iskA12 ASN 120 H -0.05 0.09 -0.73 -0.55 8.53 7.29 1iskA12 ASN 120 HA 0.01 0.28 0.86 -0.75 4.76 5.16 1iskA12 ASN 120 HB2 0.06 -0.15 0.16 -0.04 2.88 2.91 1iskA12 ASN 120 HB3 0.07 0.16 0.17 -0.04 2.79 3.15 1iskA12 ASN 120 HD21 0.02 0.09 0.06 -0.04 7.03 7.17 1iskA12 ASN 120 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.66 1iskA12 ILE 121 H -0.16 0.28 -0.16 -0.55 8.25 7.66 1iskA12 ILE 121 HA 0.17 0.33 0.91 -0.75 4.18 4.84 1iskA12 ILE 121 HB -0.01 0.06 -0.01 -0.04 1.89 1.89 1iskA12 ILE 121 HG12 0.12 0.01 -0.10 -0.04 1.49 1.47 1iskA12 ILE 121 HG13 0.11 0.10 -0.16 -0.04 1.21 1.23 1iskA12 ILE 121 HG23 0.10 -0.03 -0.21 -0.04 0.93 0.75 1iskA12 ILE 121 HD13 0.00 0.01 -0.15 -0.04 0.88 0.70 1iskA12 HIS 122 H 0.25 0.42 0.15 -0.55 8.41 8.69 1iskA12 HIS 122 HA 0.02 0.14 0.97 -0.75 4.63 5.00 1iskA12 HIS 122 HB2 0.03 -0.02 0.15 -0.04 3.26 3.37 1iskA12 HIS 122 HB3 0.02 0.03 0.05 -0.04 3.20 3.26 1iskA12 HIS 122 HD2 0.01 -0.02 -0.05 -0.04 6.97 6.88 1iskA12 HIS 122 HE1 0.03 -0.01 -0.22 -0.04 7.75 7.50 1iskA12 ALA 123 H 0.03 0.13 0.11 -0.55 8.40 8.14 1iskA12 ALA 123 HA 0.01 0.22 0.87 -0.75 4.34 4.69 1iskA12 ALA 123 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 1iskA12 GLY 124 H -0.01 0.78 0.35 -0.55 8.43 9.00 1iskA12 GLY 124 HA2 0.01 0.06 0.42 -0.51 4.01 3.98 1iskA12 GLY 124 HA3 0.01 0.06 0.30 -0.51 4.01 3.87 1iskA12 ALA 125 H 0.00 0.18 0.07 -0.55 8.40 8.11 1iskA12 ALA 125 HA -0.01 0.17 0.78 -0.75 4.34 4.52 1iskA12 ALA 125 HB3 0.00 0.04 0.08 -0.04 1.41 1.49