============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 9 1.040 22.857 0.908 1.698 -99.200 -91.000 TRP6 9 1.020 22.617 -0.813 3.312 -99.200 -91.000 TYR 10 0.840 25.684 -3.413 -4.522 -99.200 -91.000 PHE 17 1.000 19.870 3.090 -1.220 -99.200 -91.000 TYR 31 0.840 17.189 3.210 -6.770 -99.200 -91.000 TYR 42 0.840 16.791 7.995 -13.340 -99.200 -91.000 TYR 48 0.840 19.809 9.667 9.328 -99.200 -91.000 TRP 63 1.040 15.399 6.062 -1.431 -99.200 -91.000 TRP6 63 1.020 15.601 4.260 0.087 -99.200 -91.000 TRP 67 1.040 11.398 6.652 -11.101 -99.200 -91.000 TRP6 67 1.020 13.383 5.533 -10.547 -99.200 -91.000 TYR 71 0.840 22.250 10.331 -20.748 -99.200 -91.000 HIS 75 0.900 6.727 12.365 -18.866 -99.200 -91.000 TRP 80 1.040 12.524 2.306 -2.799 -99.200 -91.000 TRP6 80 1.020 12.966 3.933 -4.472 -99.200 -91.000 TYR 84 0.840 21.362 0.636 9.030 -99.200 -91.000 TRP 96 1.040 9.020 -0.617 -4.463 -99.200 -91.000 TRP6 96 1.020 7.497 -0.602 -6.277 -99.200 -91.000 TRP 108 1.040 -9.020 4.422 -12.314 -99.200 -91.000 TRP6 108 1.020 -8.564 2.109 -12.190 -99.200 -91.000 HIS 115 0.900 8.009 -7.070 -1.611 -99.200 -91.000 PHE 118 1.000 17.126 -0.935 -1.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2izaA1 ALA 13 HA -0.20 0.01 0.01 -0.75 4.34 3.41 2izaA1 ALA 13 HB3 0.06 0.01 0.03 -0.04 1.41 1.46 2izaA1 GLU 14 H -0.31 0.14 -0.03 -0.55 8.60 7.85 2izaA1 GLU 14 HA -0.40 0.03 0.29 -0.75 4.29 3.46 2izaA1 GLU 14 HB2 0.10 0.03 -0.04 -0.04 2.09 2.14 2izaA1 GLU 14 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 2izaA1 GLU 14 HG2 -0.03 0.04 -0.15 -0.04 2.34 2.17 2izaA1 GLU 14 HG3 0.05 0.08 -0.26 -0.04 2.34 2.16 2izaA1 ALA 15 H -0.04 0.19 0.31 -0.55 8.40 8.32 2izaA1 ALA 15 HA -0.06 0.02 0.47 -0.75 4.34 4.02 2izaA1 ALA 15 HB3 -0.01 0.01 0.14 -0.04 1.41 1.50 2izaA1 GLY 16 H -0.04 0.59 -0.12 -0.55 8.43 8.31 2izaA1 GLY 16 HA2 0.03 0.07 0.32 -0.51 4.01 3.92 2izaA1 GLY 16 HA3 0.09 -0.02 0.18 -0.51 4.01 3.76 2izaA1 ILE 17 H -0.26 0.15 -0.91 -0.55 8.25 6.68 2izaA1 ILE 17 HA -0.03 0.11 0.42 -0.75 4.18 3.92 2izaA1 ILE 17 HB -0.40 0.05 -0.07 -0.04 1.89 1.43 2izaA1 ILE 17 HG12 -0.91 0.04 -0.19 -0.04 1.49 0.39 2izaA1 ILE 17 HG13 -1.07 -0.08 -0.29 -0.04 1.21 -0.27 2izaA1 ILE 17 HG23 -0.29 -0.01 -0.32 -0.04 0.93 0.27 2izaA1 ILE 17 HD13 -0.49 -0.03 -0.10 -0.04 0.88 0.22 2izaA1 THR 18 H -0.13 0.38 -0.11 -0.55 8.28 7.88 2izaA1 THR 18 HA -0.07 0.06 0.35 -0.75 4.39 3.98 2izaA1 THR 18 HB -0.08 0.23 0.23 -0.04 4.32 4.66 2izaA1 THR 18 HG23 -0.07 -0.02 0.06 -0.04 1.22 1.15 2izaA1 GLY 19 H -0.10 0.57 0.43 -0.55 8.43 8.78 2izaA1 GLY 19 HA2 -0.19 -0.08 0.34 -0.51 4.01 3.57 2izaA1 GLY 19 HA3 -0.31 0.23 0.81 -0.51 4.01 4.23 2izaA1 THR 20 H -0.42 0.15 0.20 -0.55 8.28 7.67 2izaA1 THR 20 HA -0.43 0.20 0.97 -0.75 4.39 4.38 2izaA1 THR 20 HB -0.32 0.04 0.14 -0.04 4.32 4.13 2izaA1 THR 20 HG23 -0.50 0.00 -0.10 -0.04 1.22 0.58 2izaA1 TRP 21 H -0.58 0.64 0.42 -0.55 7.97 7.90 2izaA1 TRP 21 HA -0.34 0.31 0.90 -0.75 4.62 4.74 2izaA1 TRP 21 HB2 -1.66 -0.05 -0.02 -0.04 3.23 1.46 2izaA1 TRP 21 HB3 -0.29 -0.09 -0.12 -0.04 3.23 2.69 2izaA1 TRP 21 HD1 -1.08 0.03 -0.27 -0.04 7.22 5.85 2izaA1 TRP 21 HE1 -0.34 0.62 -0.19 -0.04 10.20 10.24 2izaA1 TRP 21 HE3 0.05 -0.04 -0.49 -0.04 7.59 7.06 2izaA1 TRP 21 HZ2 0.05 0.18 -0.09 -0.04 7.44 7.54 2izaA1 TRP 21 HZ3 0.11 0.06 -0.33 -0.04 7.13 6.93 2izaA1 TRP 21 HH2 0.24 -0.04 -0.28 -0.04 7.19 7.07 2izaA1 TYR 22 H 0.33 0.63 0.36 -0.55 8.29 9.06 2izaA1 TYR 22 HA 0.20 0.31 1.01 -0.75 4.56 5.32 2izaA1 TYR 22 HB2 0.09 -0.13 -0.03 -0.04 3.06 2.95 2izaA1 TYR 22 HB3 0.07 0.06 0.02 -0.04 2.98 3.09 2izaA1 TYR 22 HD2 -0.00 -0.03 -0.24 -0.04 7.15 6.84 2izaA1 TYR 22 HE2 -0.08 0.09 -0.12 -0.04 6.85 6.70 2izaA1 ASN 23 H 0.24 0.45 0.23 -0.55 8.53 8.90 2izaA1 ASN 23 HA -0.03 0.43 1.13 -0.75 4.76 5.54 2izaA1 ASN 23 HB2 -0.34 -0.08 0.16 -0.04 2.88 2.59 2izaA1 ASN 23 HB3 -1.05 0.05 -0.14 -0.04 2.79 1.60 2izaA1 ASN 23 HD21 0.22 -0.00 -0.09 -0.04 7.03 7.12 2izaA1 ASN 23 HD22 0.04 0.06 -0.12 -0.04 7.74 7.69 2izaA1 GLN 24 H -0.01 0.22 0.25 -0.55 8.47 8.38 2izaA1 GLN 24 HA 0.05 0.13 0.43 -0.75 4.36 4.22 2izaA1 GLN 24 HB2 0.05 -0.02 0.11 -0.04 2.15 2.25 2izaA1 GLN 24 HB3 0.05 0.05 0.11 -0.04 2.02 2.19 2izaA1 GLN 24 HG2 0.05 0.04 0.19 -0.04 2.40 2.64 2izaA1 GLN 24 HG3 0.07 -0.00 0.12 -0.04 2.39 2.53 2izaA1 GLN 24 HE21 0.06 0.02 0.00 -0.04 6.97 7.00 2izaA1 GLN 24 HE22 0.07 -0.01 0.02 -0.04 7.69 7.73 2izaA1 LEU 25 H 0.05 0.00 -0.22 -0.55 8.37 7.66 2izaA1 LEU 25 HA 0.05 0.19 0.53 -0.75 4.35 4.36 2izaA1 LEU 25 HB2 0.08 -0.09 -0.08 -0.04 1.64 1.51 2izaA1 LEU 25 HB3 0.05 0.06 0.11 -0.04 1.64 1.82 2izaA1 LEU 25 HG 0.06 -0.04 -0.02 -0.04 1.64 1.60 2izaA1 LEU 25 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.96 2izaA1 LEU 25 HD23 0.05 0.02 -0.01 -0.04 0.89 0.90 2izaA1 GLY 26 H 0.08 0.34 -0.47 -0.55 8.43 7.84 2izaA1 GLY 26 HA2 0.09 0.07 0.26 -0.51 4.01 3.92 2izaA1 GLY 26 HA3 0.07 0.17 0.62 -0.51 4.01 4.36 2izaA1 SER 27 H 0.14 -0.12 -0.15 -0.55 8.46 7.77 2izaA1 SER 27 HA 0.11 0.29 0.60 -0.75 4.49 4.74 2izaA1 SER 27 HB2 0.29 -0.10 -0.06 -0.04 3.95 4.03 2izaA1 SER 27 HB3 0.07 0.13 0.03 -0.04 3.93 4.11 2izaA1 THR 28 H -0.09 0.64 0.35 -0.55 8.28 8.62 2izaA1 THR 28 HA -0.06 0.33 0.99 -0.75 4.39 4.91 2izaA1 THR 28 HB -0.03 -0.07 0.05 -0.04 4.32 4.23 2izaA1 THR 28 HG23 -0.34 0.01 -0.08 -0.04 1.22 0.77 2izaA1 PHE 29 H -0.28 0.64 0.37 -0.55 8.34 8.51 2izaA1 PHE 29 HA -0.29 0.24 0.97 -0.75 4.62 4.78 2izaA1 PHE 29 HB2 -0.37 0.05 0.01 -0.04 3.15 2.80 2izaA1 PHE 29 HB3 -0.68 -0.08 -0.36 -0.04 3.06 1.90 2izaA1 PHE 29 HD2 -0.67 0.02 -0.38 -0.04 7.28 6.21 2izaA1 PHE 29 HE2 -1.38 -0.02 -0.28 -0.04 7.38 5.66 2izaA1 PHE 29 HZ -1.39 0.00 -0.26 -0.04 7.32 5.63 2izaA1 ILE 30 H -0.02 0.63 0.36 -0.55 8.25 8.67 2izaA1 ILE 30 HA -0.23 0.35 1.08 -0.75 4.18 4.63 2izaA1 ILE 30 HB -0.07 -0.09 0.18 -0.04 1.89 1.87 2izaA1 ILE 30 HG12 -0.12 0.01 -0.07 -0.04 1.49 1.27 2izaA1 ILE 30 HG13 -0.21 0.07 -0.30 -0.04 1.21 0.73 2izaA1 ILE 30 HG23 -0.10 -0.00 -0.10 -0.04 0.93 0.69 2izaA1 ILE 30 HD13 -0.07 0.00 -0.14 -0.04 0.88 0.63 2izaA1 VAL 31 H -0.12 0.72 0.33 -0.55 8.24 8.62 2izaA1 VAL 31 HA -0.06 0.27 0.91 -0.75 4.13 4.49 2izaA1 VAL 31 HB -0.09 -0.04 -0.40 -0.04 2.12 1.55 2izaA1 VAL 31 HG13 -0.15 -0.01 -0.29 -0.04 0.97 0.48 2izaA1 VAL 31 HG23 -0.09 0.03 -0.20 -0.04 0.95 0.65 2izaA1 THR 32 H -0.06 0.57 0.31 -0.55 8.28 8.55 2izaA1 THR 32 HA -0.06 0.11 0.85 -0.75 4.39 4.53 2izaA1 THR 32 HB -0.03 -0.01 0.13 -0.04 4.32 4.37 2izaA1 THR 32 HG23 -0.03 0.00 -0.15 -0.04 1.22 1.00 2izaA1 ALA 33 H -0.09 0.22 0.06 -0.55 8.40 8.04 2izaA1 ALA 33 HA -0.06 0.31 0.90 -0.75 4.34 4.74 2izaA1 ALA 33 HB3 -0.47 0.02 0.03 -0.04 1.41 0.95 2izaA1 GLY 34 H 0.12 0.70 0.18 -0.55 8.43 8.88 2izaA1 GLY 34 HA2 0.04 0.10 0.53 -0.51 4.01 4.18 2izaA1 GLY 34 HA3 0.06 -0.01 0.28 -0.51 4.01 3.84 2izaA1 ALA 35 H 0.05 0.16 0.15 -0.55 8.40 8.21 2izaA1 ALA 35 HA 0.08 0.08 0.37 -0.75 4.34 4.12 2izaA1 ALA 35 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 2izaA1 ASP 36 H 0.03 0.02 -0.29 -0.55 8.40 7.61 2izaA1 ASP 36 HA -0.04 0.25 0.81 -0.75 4.63 4.89 2izaA1 ASP 36 HB2 -0.01 -0.03 0.12 -0.04 2.71 2.75 2izaA1 ASP 36 HB3 -0.03 0.05 0.22 -0.04 2.70 2.90 2izaA1 GLY 37 H -0.12 0.39 -0.31 -0.55 8.43 7.84 2izaA1 GLY 37 HA2 -1.21 0.03 0.39 -0.51 4.01 2.71 2izaA1 GLY 37 HA3 -0.32 0.15 0.66 -0.51 4.01 3.99 2izaA1 ALA 38 H 0.07 -0.01 -0.23 -0.55 8.40 7.68 2izaA1 ALA 38 HA 0.07 0.29 0.82 -0.75 4.34 4.77 2izaA1 ALA 38 HB3 0.04 -0.01 0.03 -0.04 1.41 1.44 2izaA1 LEU 39 H 0.09 0.55 0.29 -0.55 8.37 8.75 2izaA1 LEU 39 HA 0.02 0.30 0.87 -0.75 4.35 4.79 2izaA1 LEU 39 HB2 0.08 -0.13 -0.09 -0.04 1.64 1.46 2izaA1 LEU 39 HB3 -0.05 0.02 -0.20 -0.04 1.64 1.37 2izaA1 LEU 39 HG 0.26 -0.03 -0.54 -0.04 1.64 1.29 2izaA1 LEU 39 HD13 0.11 0.02 -0.26 -0.04 0.93 0.76 2izaA1 LEU 39 HD23 -0.15 0.02 -0.19 -0.04 0.89 0.53 2izaA1 THR 40 H -0.02 0.50 0.33 -0.55 8.28 8.54 2izaA1 THR 40 HA -0.02 0.27 0.89 -0.75 4.39 4.79 2izaA1 THR 40 HB -0.01 0.02 0.14 -0.04 4.32 4.44 2izaA1 THR 40 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 2izaA1 GLY 41 H -0.03 0.43 0.38 -0.55 8.43 8.67 2izaA1 GLY 41 HA2 -0.03 -0.02 0.38 -0.51 4.01 3.83 2izaA1 GLY 41 HA3 -0.04 0.33 0.78 -0.51 4.01 4.56 2izaA1 THR 42 H -0.01 0.52 0.40 -0.55 8.28 8.63 2izaA1 THR 42 HA 0.05 0.25 0.98 -0.75 4.39 4.92 2izaA1 THR 42 HB 0.05 -0.00 0.00 -0.04 4.32 4.33 2izaA1 THR 42 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.98 2izaA1 TYR 43 H 0.20 0.70 0.37 -0.55 8.29 9.01 2izaA1 TYR 43 HA 0.08 0.25 1.04 -0.75 4.56 5.17 2izaA1 TYR 43 HB2 -0.10 -0.01 -0.15 -0.04 3.06 2.76 2izaA1 TYR 43 HB3 0.10 -0.04 0.01 -0.04 2.98 3.02 2izaA1 TYR 43 HD2 -0.04 -0.03 -0.35 -0.04 7.15 6.69 2izaA1 TYR 43 HE2 -0.05 -0.06 -0.22 -0.04 6.85 6.47 2izaA1 GLU 44 H -0.16 0.84 0.34 -0.55 8.60 9.08 2izaA1 GLU 44 HA 0.30 0.32 0.98 -0.75 4.29 5.14 2izaA1 GLU 44 HB2 0.07 0.08 0.01 -0.04 2.09 2.21 2izaA1 GLU 44 HB3 0.08 -0.06 -0.08 -0.04 1.99 1.89 2izaA1 GLU 44 HG2 -0.04 0.22 0.06 -0.04 2.34 2.54 2izaA1 GLU 44 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 2izaA1 SER 45 H 0.44 0.26 0.10 -0.55 8.46 8.71 2izaA1 SER 45 HA 0.35 0.05 0.62 -0.75 4.49 4.75 2izaA1 SER 45 HB2 0.07 0.00 0.04 -0.04 3.95 4.02 2izaA1 SER 45 HB2 0.07 0.00 0.04 -0.04 3.95 4.02 2izaA1 SER 45 HB3 0.44 0.00 -0.04 -0.04 3.93 4.29 2izaA1 SER 45 HB3 0.44 0.00 -0.04 -0.04 3.93 4.29 2izaA1 ALA 46 H 0.14 -0.07 0.12 -0.55 8.40 8.05 2izaA1 ALA 46 HA 0.07 0.20 0.73 -0.75 4.34 4.58 2izaA1 ALA 46 HB3 0.07 0.04 -0.22 -0.04 1.41 1.26 2izaA1 VAL 47 H 0.01 -0.14 0.14 -0.55 8.24 7.70 2izaA1 VAL 47 HA -0.04 0.27 0.83 -0.75 4.13 4.44 2izaA1 VAL 47 HB -0.06 -0.03 0.09 -0.04 2.12 2.07 2izaA1 VAL 47 HG13 0.01 0.03 -0.15 -0.04 0.97 0.81 2izaA1 VAL 47 HG23 -0.08 -0.03 -0.14 -0.04 0.95 0.66 2izaA1 GLY 48 H -0.10 0.15 0.13 -0.55 8.43 8.06 2izaA1 GLY 48 HA2 -0.19 0.06 0.29 -0.51 4.01 3.66 2izaA1 GLY 48 HA3 -0.36 0.10 0.53 -0.51 4.01 3.77 2izaA1 ASN 49 H -0.30 0.16 0.00 -0.55 8.53 7.85 2izaA1 ASN 49 HA -0.06 0.19 0.60 -0.75 4.76 4.73 2izaA1 ASN 49 HB2 -0.10 -0.01 0.09 -0.04 2.88 2.82 2izaA1 ASN 49 HB3 -0.12 -0.01 0.21 -0.04 2.79 2.83 2izaA1 ASN 49 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 2izaA1 ASN 49 HD22 0.02 -0.03 0.12 -0.04 7.74 7.81 2izaA1 ALA 50 H -0.10 0.56 -0.73 -0.55 8.40 7.59 2izaA1 ALA 50 HA 0.15 0.14 0.66 -0.75 4.34 4.54 2izaA1 ALA 50 HB3 -0.22 0.01 -0.20 -0.04 1.41 0.95 2izaA1 GLU 51 H 0.60 0.15 -0.22 -0.55 8.60 8.57 2izaA1 GLU 51 HA 0.11 0.09 0.40 -0.75 4.29 4.14 2izaA1 GLU 51 HB2 0.10 0.16 -0.24 -0.04 2.09 2.06 2izaA1 GLU 51 HB3 0.14 -0.07 -0.09 -0.04 1.99 1.92 2izaA1 GLU 51 HG2 -0.02 -0.02 -0.17 -0.04 2.34 2.09 2izaA1 GLU 51 HG3 0.02 0.04 -0.03 -0.04 2.34 2.33 2izaA1 SER 52 H 0.13 0.20 0.07 -0.55 8.46 8.32 2izaA1 SER 52 HA -0.00 0.07 0.29 -0.75 4.49 4.10 2izaA1 SER 52 HB2 -0.21 0.05 -0.15 -0.04 3.95 3.60 2izaA1 SER 52 HB3 -0.16 0.10 0.40 -0.04 3.93 4.23 2izaA1 ARG 53 H -0.08 0.12 0.20 -0.55 8.46 8.15 2izaA1 ARG 53 HA 0.17 0.32 0.86 -0.75 4.34 4.93 2izaA1 ARG 53 HB2 -0.02 -0.04 0.10 -0.04 1.90 1.90 2izaA1 ARG 53 HB3 0.04 0.04 -0.04 -0.04 1.80 1.79 2izaA1 ARG 53 HG2 0.03 0.05 -0.09 -0.04 1.67 1.62 2izaA1 ARG 53 HG3 -0.00 -0.08 0.01 -0.04 1.67 1.56 2izaA1 ARG 53 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 2izaA1 ARG 53 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 2izaA1 TYR 54 H 0.33 0.67 0.43 -0.55 8.29 9.17 2izaA1 TYR 54 HA 0.08 0.14 0.92 -0.75 4.56 4.94 2izaA1 TYR 54 HB2 0.03 -0.03 0.06 -0.04 3.06 3.08 2izaA1 TYR 54 HB3 -0.07 0.15 0.14 -0.04 2.98 3.16 2izaA1 TYR 54 HD2 0.26 0.18 -0.05 -0.04 7.15 7.49 2izaA1 TYR 54 HE2 0.29 -0.02 -0.44 -0.04 6.85 6.64 2izaA1 VAL 55 H 0.10 0.16 0.29 -0.55 8.24 8.24 2izaA1 VAL 55 HA 0.04 0.17 0.77 -0.75 4.13 4.35 2izaA1 VAL 55 HB 0.03 -0.03 0.25 -0.04 2.12 2.33 2izaA1 VAL 55 HG13 0.01 0.00 -0.02 -0.04 0.97 0.92 2izaA1 VAL 55 HG23 0.02 -0.00 0.12 -0.04 0.95 1.05 2izaA1 LEU 56 H 0.00 0.56 0.39 -0.55 8.37 8.77 2izaA1 LEU 56 HA 0.01 0.36 1.02 -0.75 4.35 4.99 2izaA1 LEU 56 HB2 0.00 0.02 -0.09 -0.04 1.64 1.53 2izaA1 LEU 56 HB3 -0.03 -0.04 -0.26 -0.04 1.64 1.27 2izaA1 LEU 56 HG -0.10 -0.09 -0.45 -0.04 1.64 0.96 2izaA1 LEU 56 HD13 -0.25 0.00 -0.62 -0.04 0.93 0.01 2izaA1 LEU 56 HD23 -0.53 0.00 -0.39 -0.04 0.89 -0.07 2izaA1 THR 57 H 0.08 0.48 0.37 -0.55 8.28 8.66 2izaA1 THR 57 HA 0.02 0.27 0.88 -0.75 4.39 4.80 2izaA1 THR 57 HB 0.02 0.01 -0.07 -0.04 4.32 4.24 2izaA1 THR 57 HG23 0.03 -0.00 0.01 -0.04 1.22 1.21 2izaA1 GLY 58 H 0.07 0.60 0.46 -0.55 8.43 9.00 2izaA1 GLY 58 HA2 0.12 0.03 0.64 -0.51 4.01 4.30 2izaA1 GLY 58 HA3 0.21 0.14 0.64 -0.51 4.01 4.49 2izaA1 ARG 59 H 0.15 0.59 0.44 -0.55 8.46 9.08 2izaA1 ARG 59 HA 0.12 0.31 0.97 -0.75 4.34 4.98 2izaA1 ARG 59 HB2 0.05 -0.07 0.01 -0.04 1.90 1.84 2izaA1 ARG 59 HB3 -0.00 0.10 0.16 -0.04 1.80 2.02 2izaA1 ARG 59 HG2 0.05 -0.14 -0.41 -0.04 1.67 1.12 2izaA1 ARG 59 HG3 0.02 -0.03 -0.06 -0.04 1.67 1.56 2izaA1 ARG 59 HD2 0.03 0.12 0.12 -0.04 3.22 3.44 2izaA1 ARG 59 HD3 0.02 -0.07 -0.04 -0.04 3.22 3.09 2izaA1 TYR 60 H -0.06 0.59 0.35 -0.55 8.29 8.63 2izaA1 TYR 60 HA 0.05 0.19 0.95 -0.75 4.56 5.00 2izaA1 TYR 60 HB2 0.03 0.05 -0.01 -0.04 3.06 3.08 2izaA1 TYR 60 HB3 0.02 -0.02 -0.17 -0.04 2.98 2.78 2izaA1 TYR 60 HD2 0.01 0.05 -0.36 -0.04 7.15 6.80 2izaA1 TYR 60 HE2 -0.01 0.07 -0.11 -0.04 6.85 6.76 2izaA1 ASP 61 H 0.13 0.71 0.22 -0.55 8.40 8.91 2izaA1 ASP 61 HA -0.11 0.11 0.84 -0.75 4.63 4.72 2izaA1 ASP 61 HB2 0.01 -0.01 0.01 -0.04 2.71 2.68 2izaA1 ASP 61 HB3 0.05 -0.04 0.25 -0.04 2.70 2.92 2izaA1 SER 62 H -0.18 0.21 0.10 -0.55 8.46 8.04 2izaA1 SER 62 HA 0.14 0.04 0.53 -0.75 4.49 4.44 2izaA1 SER 62 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 2izaA1 SER 62 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 2izaA1 ALA 63 H 0.08 0.19 0.20 -0.55 8.40 8.33 2izaA1 ALA 63 HA 0.03 0.20 0.81 -0.75 4.34 4.62 2izaA1 ALA 63 HB3 0.04 0.02 -0.09 -0.04 1.41 1.34 2izaA1 PRO 64 HA 0.04 0.06 0.70 -0.51 4.44 4.73 2izaA1 PRO 64 HB2 0.02 0.02 0.00 -0.04 2.28 2.28 2izaA1 PRO 64 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2izaA1 PRO 64 HG2 0.02 0.01 0.16 -0.04 2.03 2.18 2izaA1 PRO 64 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 2izaA1 PRO 64 HD2 0.02 0.13 0.23 -0.04 3.68 4.02 2izaA1 PRO 64 HD3 0.02 0.12 0.04 -0.04 3.65 3.80 2izaA1 ALA 65 H 0.04 0.22 0.18 -0.55 8.40 8.30 2izaA1 ALA 65 HA 0.03 0.18 0.89 -0.75 4.34 4.68 2izaA1 ALA 65 HB3 0.04 -0.01 0.02 -0.04 1.41 1.42 2izaA1 THR 66 H 0.02 0.18 0.13 -0.55 8.28 8.07 2izaA1 THR 66 HA 0.02 0.21 0.81 -0.75 4.39 4.68 2izaA1 THR 66 HB 0.02 0.03 0.14 -0.04 4.32 4.46 2izaA1 THR 66 HG23 0.02 0.01 -0.09 -0.04 1.22 1.13 2izaA1 ASP 67 H 0.02 -0.00 0.01 -0.55 8.40 7.88 2izaA1 ASP 67 HA 0.02 0.26 0.81 -0.75 4.63 4.96 2izaA1 ASP 67 HB2 0.01 0.05 0.18 -0.04 2.71 2.91 2izaA1 ASP 67 HB3 0.02 0.04 -0.11 -0.04 2.70 2.61 2izaA1 GLY 68 H 0.02 0.07 -0.08 -0.55 8.43 7.90 2izaA1 GLY 68 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 2izaA1 GLY 68 HA3 0.02 0.08 0.37 -0.51 4.01 3.96 2izaA1 SER 69 H 0.03 -0.12 -0.15 -0.55 8.46 7.68 2izaA1 SER 69 HA 0.02 0.17 0.68 -0.75 4.49 4.60 2izaA1 SER 69 HB2 0.04 -0.05 0.03 -0.04 3.95 3.92 2izaA1 SER 69 HB3 0.03 0.03 0.13 -0.04 3.93 4.08 2izaA1 GLY 70 H 0.03 0.05 0.14 -0.55 8.43 8.11 2izaA1 GLY 70 HA2 0.03 0.21 0.77 -0.51 4.01 4.51 2izaA1 GLY 70 HA3 0.04 -0.02 0.26 -0.51 4.01 3.78 2izaA1 THR 71 H 0.16 0.65 0.36 -0.55 8.28 8.90 2izaA1 THR 71 HA 0.13 0.16 0.83 -0.75 4.39 4.76 2izaA1 THR 71 HB 0.29 -0.09 0.20 -0.04 4.32 4.68 2izaA1 THR 71 HG23 0.22 0.05 -0.11 -0.04 1.22 1.35 2izaA1 ALA 72 H 0.10 0.20 0.24 -0.55 8.40 8.39 2izaA1 ALA 72 HA 0.10 0.25 0.77 -0.75 4.34 4.70 2izaA1 ALA 72 HB3 0.07 -0.00 0.14 -0.04 1.41 1.57 2izaA1 LEU 73 H 0.12 0.70 0.48 -0.55 8.37 9.13 2izaA1 LEU 73 HA 0.16 0.14 0.71 -0.75 4.35 4.60 2izaA1 LEU 73 HB2 0.23 0.00 0.13 -0.04 1.64 1.95 2izaA1 LEU 73 HB2 0.23 0.00 0.13 -0.04 1.64 1.95 2izaA1 LEU 73 HB3 0.20 0.00 -0.25 -0.04 1.64 1.55 2izaA1 LEU 73 HB3 0.20 0.00 -0.25 -0.04 1.64 1.55 2izaA1 LEU 73 HG 0.37 0.00 -0.40 -0.04 1.64 1.57 2izaA1 LEU 73 HG 0.37 0.00 -0.40 -0.04 1.64 1.57 2izaA1 LEU 73 HD13 0.02 0.01 -0.23 -0.04 0.93 0.68 2izaA1 LEU 73 HD13 0.02 0.01 -0.23 -0.04 0.93 0.68 2izaA1 LEU 73 HD23 0.22 0.00 -0.43 -0.04 0.89 0.64 2izaA1 LEU 73 HD23 0.22 0.00 -0.43 -0.04 0.89 0.64 2izaA1 GLY 74 H 0.21 0.62 0.40 -0.55 8.43 9.11 2izaA1 GLY 74 HA2 0.03 0.20 0.67 -0.51 4.01 4.40 2izaA1 GLY 74 HA3 0.05 -0.00 0.49 -0.51 4.01 4.04 2izaA1 TRP 75 H -0.21 0.47 0.40 -0.55 7.97 8.09 2izaA1 TRP 75 HA -0.00 0.17 0.83 -0.75 4.62 4.87 2izaA1 TRP 75 HB2 -0.12 0.02 -0.15 -0.04 3.23 2.95 2izaA1 TRP 75 HB3 -0.12 0.01 -0.30 -0.04 3.23 2.77 2izaA1 TRP 75 HD1 -0.29 0.06 -0.41 -0.04 7.22 6.54 2izaA1 TRP 75 HE1 -1.98 -0.01 -0.27 -0.04 10.20 7.89 2izaA1 TRP 75 HE3 -0.16 -0.03 -0.42 -0.04 7.59 6.94 2izaA1 TRP 75 HZ2 -1.79 -0.02 -0.26 -0.04 7.44 5.32 2izaA1 TRP 75 HZ3 -0.19 0.01 -0.35 -0.04 7.13 6.57 2izaA1 TRP 75 HH2 -0.57 0.01 -0.30 -0.04 7.19 6.29 2izaA1 THR 76 H 0.21 0.63 0.43 -0.55 8.28 9.01 2izaA1 THR 76 HA 0.05 0.30 1.12 -0.75 4.39 5.10 2izaA1 THR 76 HB 0.02 -0.01 0.10 -0.04 4.32 4.38 2izaA1 THR 76 HG23 -0.07 -0.00 -0.13 -0.04 1.22 0.97 2izaA1 VAL 77 H -0.10 0.67 0.35 -0.55 8.24 8.62 2izaA1 VAL 77 HA -0.20 0.29 0.87 -0.75 4.13 4.33 2izaA1 VAL 77 HB -0.71 -0.07 0.05 -0.04 2.12 1.35 2izaA1 VAL 77 HG13 -1.25 0.01 -0.25 -0.04 0.97 -0.56 2izaA1 VAL 77 HG23 -0.13 0.01 -0.24 -0.04 0.95 0.55 2izaA1 ALA 78 H -0.24 0.30 0.23 -0.55 8.40 8.15 2izaA1 ALA 78 HA -0.26 0.14 0.92 -0.75 4.34 4.39 2izaA1 ALA 78 HB3 -0.06 0.01 0.14 -0.04 1.41 1.46 2izaA1 TRP 79 H -0.06 0.68 0.26 -0.55 7.97 8.32 2izaA1 TRP 79 HA -0.38 0.12 0.45 -0.75 4.62 4.05 2izaA1 TRP 79 HB2 -0.08 -0.04 0.15 -0.04 3.23 3.22 2izaA1 TRP 79 HB3 -0.19 0.06 0.11 -0.04 3.23 3.17 2izaA1 TRP 79 HD1 -0.13 -0.03 -0.54 -0.04 7.22 6.48 2izaA1 TRP 79 HE1 -0.28 -0.01 -0.23 -0.04 10.20 9.64 2izaA1 TRP 79 HE3 -1.41 0.01 -0.14 -0.04 7.59 6.01 2izaA1 TRP 79 HZ2 -0.20 -0.01 -0.14 -0.04 7.44 7.04 2izaA1 TRP 79 HZ3 -0.23 -0.00 -0.16 -0.04 7.13 6.70 2izaA1 TRP 79 HH2 -0.22 -0.03 -0.17 -0.04 7.19 6.73 2izaA1 LYS 80 H 0.29 0.65 -0.04 -0.55 8.42 8.76 2izaA1 LYS 80 HA 0.28 0.31 1.04 -0.75 4.32 5.19 2izaA1 LYS 80 HB2 0.09 -0.12 -0.06 -0.04 1.87 1.75 2izaA1 LYS 80 HB3 0.09 -0.01 0.09 -0.04 1.79 1.91 2izaA1 LYS 80 HG2 0.06 0.06 -0.13 -0.04 1.46 1.42 2izaA1 LYS 80 HG3 0.07 0.03 0.18 -0.04 1.46 1.70 2izaA1 LYS 80 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 2izaA1 LYS 80 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 2izaA1 LYS 80 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2izaA1 LYS 80 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2izaA1 ASN 81 H 0.17 0.73 0.41 -0.55 8.53 9.29 2izaA1 ASN 81 HA 0.03 0.14 0.61 -0.75 4.76 4.78 2izaA1 ASN 81 HB2 -0.09 -0.03 0.32 -0.04 2.88 3.03 2izaA1 ASN 81 HB3 -0.36 0.12 0.03 -0.04 2.79 2.54 2izaA1 ASN 81 HD21 -0.24 0.43 -0.02 -0.04 7.03 7.16 2izaA1 ASN 81 HD22 -0.78 0.26 -0.13 -0.04 7.74 7.05 2izaA1 ASN 82 H 0.03 0.19 0.21 -0.55 8.53 8.41 2izaA1 ASN 82 HA -0.11 0.14 0.51 -0.75 4.76 4.55 2izaA1 ASN 82 HB2 -0.25 -0.01 0.12 -0.04 2.88 2.71 2izaA1 ASN 82 HB3 -0.46 0.04 0.15 -0.04 2.79 2.48 2izaA1 ASN 82 HD21 -0.03 0.01 0.04 -0.04 7.03 7.01 2izaA1 ASN 82 HD22 -0.03 0.01 0.06 -0.04 7.74 7.74 2izaA1 TYR 83 H 0.17 -0.04 -0.31 -0.55 8.29 7.55 2izaA1 TYR 83 HA 0.02 0.22 0.88 -0.75 4.56 4.92 2izaA1 TYR 83 HB2 0.01 0.11 -0.01 -0.04 3.06 3.13 2izaA1 TYR 83 HB3 0.02 0.01 0.07 -0.04 2.98 3.05 2izaA1 TYR 83 HD2 -0.02 -0.03 0.01 -0.04 7.15 7.08 2izaA1 TYR 83 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.78 2izaA1 ARG 84 H 0.16 0.00 -0.06 -0.55 8.46 8.00 2izaA1 ARG 84 HA 0.15 0.18 0.67 -0.75 4.34 4.58 2izaA1 ARG 84 HB2 0.22 0.02 -0.48 -0.04 1.90 1.63 2izaA1 ARG 84 HB3 0.35 -0.07 -0.10 -0.04 1.80 1.93 2izaA1 ARG 84 HG2 0.22 0.16 -0.22 -0.04 1.67 1.79 2izaA1 ARG 84 HG3 0.15 -0.03 -0.08 -0.04 1.67 1.67 2izaA1 ARG 84 HD2 0.13 0.07 -0.24 -0.04 3.22 3.13 2izaA1 ARG 84 HD3 0.20 -0.12 -0.59 -0.04 3.22 2.67 2izaA1 ASN 85 H 0.16 0.26 0.00 -0.55 8.53 8.41 2izaA1 ASN 85 HA 0.17 0.13 0.93 -0.75 4.76 5.24 2izaA1 ASN 85 HB2 0.07 0.06 -0.04 -0.04 2.88 2.93 2izaA1 ASN 85 HB3 0.15 0.03 0.21 -0.04 2.79 3.14 2izaA1 ASN 85 HD21 -0.16 -0.02 0.02 -0.04 7.03 6.83 2izaA1 ASN 85 HD22 -0.05 0.03 0.02 -0.04 7.74 7.70 2izaA1 ALA 86 H 0.24 0.76 0.25 -0.55 8.40 9.10 2izaA1 ALA 86 HA 0.16 0.12 0.63 -0.75 4.34 4.50 2izaA1 ALA 86 HB3 0.08 0.05 0.17 -0.04 1.41 1.67 2izaA1 HIS 87 H 0.19 0.03 -0.31 -0.55 8.41 7.78 2izaA1 HIS 87 HA 0.05 -0.01 0.30 -0.75 4.63 4.21 2izaA1 HIS 87 HB2 0.02 0.19 0.18 -0.04 3.26 3.61 2izaA1 HIS 87 HB3 0.02 -0.06 0.24 -0.04 3.20 3.36 2izaA1 HIS 87 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 2izaA1 HIS 87 HE1 0.03 0.03 0.05 -0.04 7.75 7.82 2izaA1 SER 88 H 0.17 0.07 -0.02 -0.55 8.46 8.13 2izaA1 SER 88 HA 0.09 0.21 0.74 -0.75 4.49 4.77 2izaA1 SER 88 HB2 0.10 0.07 0.01 -0.04 3.95 4.10 2izaA1 SER 88 HB3 0.07 0.14 -0.15 -0.04 3.93 3.95 2izaA1 ALA 89 H 0.09 0.71 0.40 -0.55 8.40 9.05 2izaA1 ALA 89 HA -0.19 0.10 0.96 -0.75 4.34 4.45 2izaA1 ALA 89 HB3 -0.07 0.00 0.00 -0.04 1.41 1.30 2izaA1 THR 90 H -0.34 0.69 0.42 -0.55 8.28 8.50 2izaA1 THR 90 HA -0.19 0.36 1.20 -0.75 4.39 5.00 2izaA1 THR 90 HB -0.46 -0.04 0.04 -0.04 4.32 3.83 2izaA1 THR 90 HG23 -1.45 -0.00 -0.25 -0.04 1.22 -0.53 2izaA1 THR 91 H -0.33 0.58 0.41 -0.55 8.28 8.40 2izaA1 THR 91 HA -0.14 0.31 1.13 -0.75 4.39 4.93 2izaA1 THR 91 HB -0.10 0.06 0.02 -0.04 4.32 4.26 2izaA1 THR 91 HG23 -0.08 -0.01 -0.10 -0.04 1.22 1.00 2izaA1 TRP 92 H -0.22 0.64 0.38 -0.55 7.97 8.21 2izaA1 TRP 92 HA -0.22 0.24 1.02 -0.75 4.62 4.91 2izaA1 TRP 92 HB2 -2.51 -0.05 0.03 -0.04 3.23 0.66 2izaA1 TRP 92 HB3 -1.02 0.03 -0.16 -0.04 3.23 2.04 2izaA1 TRP 92 HD1 0.29 -0.00 -0.27 -0.04 7.22 7.20 2izaA1 TRP 92 HE1 0.20 -0.03 -0.25 -0.04 10.20 10.07 2izaA1 TRP 92 HE3 -1.07 0.11 -0.21 -0.04 7.59 6.39 2izaA1 TRP 92 HZ2 -0.19 -0.03 -0.21 -0.04 7.44 6.98 2izaA1 TRP 92 HZ3 -0.36 0.03 -0.21 -0.04 7.13 6.54 2izaA1 TRP 92 HH2 -0.49 -0.01 -0.18 -0.04 7.19 6.48 2izaA1 SER 93 H -0.02 0.72 0.44 -0.55 8.46 9.06 2izaA1 SER 93 HA -0.03 0.22 1.08 -0.75 4.49 5.01 2izaA1 SER 93 HB2 -0.04 -0.03 -0.03 -0.04 3.95 3.82 2izaA1 SER 93 HB3 -0.02 -0.01 0.18 -0.04 3.93 4.04 2izaA1 GLY 94 H 0.07 0.67 0.41 -0.55 8.43 9.03 2izaA1 GLY 94 HA2 0.07 0.00 0.51 -0.51 4.01 4.09 2izaA1 GLY 94 HA3 0.12 0.20 0.64 -0.51 4.01 4.46 2izaA1 GLN 95 H 0.12 0.53 0.36 -0.55 8.47 8.94 2izaA1 GLN 95 HA 0.13 0.27 0.90 -0.75 4.36 4.91 2izaA1 GLN 95 HB2 0.09 -0.04 -0.23 -0.04 2.15 1.93 2izaA1 GLN 95 HB3 0.08 0.01 -0.26 -0.04 2.02 1.82 2izaA1 GLN 95 HG2 0.07 -0.01 0.00 -0.04 2.40 2.42 2izaA1 GLN 95 HG3 0.05 -0.00 -0.14 -0.04 2.39 2.27 2izaA1 GLN 95 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.93 2izaA1 GLN 95 HE22 0.04 0.00 -0.05 -0.04 7.69 7.64 2izaA1 TYR 96 H 0.20 0.73 0.35 -0.55 8.29 9.02 2izaA1 TYR 96 HA -0.03 0.27 0.96 -0.75 4.56 5.00 2izaA1 TYR 96 HB2 -0.10 0.01 -0.03 -0.04 3.06 2.90 2izaA1 TYR 96 HB3 0.01 -0.01 0.16 -0.04 2.98 3.09 2izaA1 TYR 96 HD2 -0.06 -0.03 -0.16 -0.04 7.15 6.85 2izaA1 TYR 96 HE2 0.28 0.10 -0.18 -0.04 6.85 7.01 2izaA1 VAL 97 H -0.41 0.77 0.41 -0.55 8.24 8.46 2izaA1 VAL 97 HA -0.24 0.10 0.83 -0.75 4.13 4.07 2izaA1 VAL 97 HB -0.09 0.02 0.19 -0.04 2.12 2.20 2izaA1 VAL 97 HG13 -0.05 0.04 -0.02 -0.04 0.97 0.90 2izaA1 VAL 97 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.63 2izaA1 GLY 98 H -0.25 0.12 0.07 -0.55 8.43 7.83 2izaA1 GLY 98 HA2 -0.19 0.19 0.74 -0.51 4.01 4.24 2izaA1 GLY 98 HA3 -0.02 0.02 0.33 -0.51 4.01 3.82 2izaA1 GLY 99 H 0.07 0.15 0.12 -0.55 8.43 8.22 2izaA1 GLY 99 HA2 0.03 0.03 0.28 -0.51 4.01 3.84 2izaA1 GLY 99 HA3 0.01 0.21 0.80 -0.51 4.01 4.52 2izaA1 ALA 100 H 0.02 0.14 0.10 -0.55 8.40 8.12 2izaA1 ALA 100 HA 0.01 0.06 0.39 -0.75 4.34 4.06 2izaA1 ALA 100 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 2izaA1 GLU 101 H 0.02 0.07 -0.31 -0.55 8.60 7.84 2izaA1 GLU 101 HA 0.05 0.18 0.86 -0.75 4.29 4.62 2izaA1 GLU 101 HB2 0.05 0.03 0.08 -0.04 2.09 2.22 2izaA1 GLU 101 HB3 0.04 0.01 -0.01 -0.04 1.99 1.99 2izaA1 GLU 101 HG2 0.02 -0.11 0.00 -0.04 2.34 2.21 2izaA1 GLU 101 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 2izaA1 ALA 102 H 0.07 0.28 -0.28 -0.55 8.40 7.93 2izaA1 ALA 102 HA 0.02 0.19 0.28 -0.75 4.34 4.08 2izaA1 ALA 102 HB3 0.23 -0.00 0.08 -0.04 1.41 1.67 2izaA1 ARG 103 H 0.02 0.61 0.44 -0.55 8.46 8.97 2izaA1 ARG 103 HA 0.46 0.18 0.69 -0.75 4.34 4.92 2izaA1 ARG 103 HB2 0.19 -0.01 0.10 -0.04 1.90 2.14 2izaA1 ARG 103 HB3 0.18 0.08 -0.22 -0.04 1.80 1.78 2izaA1 ARG 103 HG2 0.04 -0.02 0.04 -0.04 1.67 1.69 2izaA1 ARG 103 HG3 0.08 -0.08 -0.21 -0.04 1.67 1.42 2izaA1 ARG 103 HD2 0.09 -0.05 -0.08 -0.04 3.22 3.13 2izaA1 ARG 103 HD3 0.07 0.16 -0.10 -0.04 3.22 3.31 2izaA1 ILE 104 H 0.17 0.55 0.28 -0.55 8.25 8.71 2izaA1 ILE 104 HA 0.05 0.35 1.05 -0.75 4.18 4.88 2izaA1 ILE 104 HB -0.01 -0.09 0.04 -0.04 1.89 1.79 2izaA1 ILE 104 HG12 -0.17 -0.00 -0.16 -0.04 1.49 1.11 2izaA1 ILE 104 HG13 -1.21 -0.01 -0.42 -0.04 1.21 -0.47 2izaA1 ILE 104 HG23 0.19 -0.00 -0.35 -0.04 0.93 0.72 2izaA1 ILE 104 HD13 -1.15 0.01 -0.23 -0.04 0.88 -0.53 2izaA1 ASN 105 H 0.12 0.54 0.29 -0.55 8.53 8.94 2izaA1 ASN 105 HA 0.20 0.12 1.00 -0.75 4.76 5.32 2izaA1 ASN 105 HB2 0.09 -0.02 0.19 -0.04 2.88 3.10 2izaA1 ASN 105 HB3 0.10 0.03 0.05 -0.04 2.79 2.93 2izaA1 ASN 105 HD21 0.09 0.02 -0.05 -0.04 7.03 7.04 2izaA1 ASN 105 HD22 0.11 0.01 0.04 -0.04 7.74 7.86 2izaA1 THR 106 H 0.27 0.55 0.41 -0.55 8.28 8.95 2izaA1 THR 106 HA 0.16 0.28 1.01 -0.75 4.39 5.08 2izaA1 THR 106 HB 0.30 0.02 -0.03 -0.04 4.32 4.56 2izaA1 THR 106 HG23 0.31 -0.01 -0.48 -0.04 1.22 0.99 2izaA1 GLN 107 H 0.10 0.66 0.49 -0.55 8.47 9.18 2izaA1 GLN 107 HA -0.07 0.15 1.04 -0.75 4.36 4.74 2izaA1 GLN 107 HB2 -0.03 0.00 0.18 -0.04 2.15 2.26 2izaA1 GLN 107 HB2 -0.03 0.00 0.18 -0.04 2.15 2.26 2izaA1 GLN 107 HB3 -0.11 0.00 0.16 -0.04 2.02 2.04 2izaA1 GLN 107 HB3 -0.11 0.00 0.16 -0.04 2.02 2.04 2izaA1 GLN 107 HG2 0.01 0.00 0.05 -0.04 2.40 2.42 2izaA1 GLN 107 HG2 0.01 0.00 0.05 -0.04 2.40 2.42 2izaA1 GLN 107 HG3 0.02 0.00 -0.25 -0.04 2.39 2.12 2izaA1 GLN 107 HG3 0.02 0.00 -0.25 -0.04 2.39 2.12 2izaA1 GLN 107 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.86 2izaA1 GLN 107 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.86 2izaA1 GLN 107 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 2izaA1 GLN 107 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 2izaA1 TRP 108 H -0.60 0.71 0.37 -0.55 7.97 7.90 2izaA1 TRP 108 HA -0.35 0.30 1.11 -0.75 4.62 4.93 2izaA1 TRP 108 HB2 -0.92 0.02 -0.08 -0.04 3.23 2.21 2izaA1 TRP 108 HB3 -1.23 -0.04 -0.15 -0.04 3.23 1.77 2izaA1 TRP 108 HD1 0.13 -0.03 -0.43 -0.04 7.22 6.85 2izaA1 TRP 108 HE1 -0.03 0.12 -0.33 -0.04 10.20 9.92 2izaA1 TRP 108 HE3 -0.31 0.07 -0.65 -0.04 7.59 6.65 2izaA1 TRP 108 HZ2 -0.10 0.02 -0.10 -0.04 7.44 7.22 2izaA1 TRP 108 HZ3 -0.15 0.02 -0.31 -0.04 7.13 6.64 2izaA1 TRP 108 HH2 -0.11 0.04 -0.19 -0.04 7.19 6.88 2izaA1 LEU 109 H -0.09 0.56 0.39 -0.55 8.37 8.69 2izaA1 LEU 109 HA 0.00 0.36 1.01 -0.75 4.35 4.97 2izaA1 LEU 109 HB2 -0.07 -0.06 0.18 -0.04 1.64 1.65 2izaA1 LEU 109 HB3 -0.04 0.03 -0.02 -0.04 1.64 1.57 2izaA1 LEU 109 HG -0.09 -0.05 -0.20 -0.04 1.64 1.26 2izaA1 LEU 109 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 2izaA1 LEU 109 HD23 -0.09 0.03 -0.00 -0.04 0.89 0.78 2izaA1 LEU 110 H 0.15 0.69 0.30 -0.55 8.37 8.97 2izaA1 LEU 110 HA -0.02 0.25 1.13 -0.75 4.35 4.95 2izaA1 LEU 110 HB2 -0.14 -0.05 -0.08 -0.04 1.64 1.33 2izaA1 LEU 110 HB3 0.24 -0.03 0.12 -0.04 1.64 1.92 2izaA1 LEU 110 HG -0.02 0.01 -0.16 -0.04 1.64 1.43 2izaA1 LEU 110 HD13 0.05 0.03 -0.19 -0.04 0.93 0.79 2izaA1 LEU 110 HD23 -0.24 -0.02 -0.10 -0.04 0.89 0.48 2izaA1 THR 111 H -0.00 0.60 0.38 -0.55 8.28 8.71 2izaA1 THR 111 HA -0.02 0.40 1.10 -0.75 4.39 5.12 2izaA1 THR 111 HB -0.01 -0.06 0.09 -0.04 4.32 4.30 2izaA1 THR 111 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.05 2izaA1 SER 112 H -0.03 0.59 0.37 -0.55 8.46 8.85 2izaA1 SER 112 HA 0.03 0.17 1.06 -0.75 4.49 5.00 2izaA1 SER 112 HB2 -0.05 -0.01 0.09 -0.04 3.95 3.95 2izaA1 SER 112 HB3 -0.02 0.09 0.10 -0.04 3.93 4.06 2izaA1 GLY 113 H 0.06 0.58 0.33 -0.55 8.43 8.85 2izaA1 GLY 113 HA2 0.01 0.02 0.53 -0.51 4.01 4.05 2izaA1 GLY 113 HA3 0.04 -0.02 0.36 -0.51 4.01 3.89 2izaA1 THR 114 H -0.01 0.13 0.20 -0.55 8.28 8.05 2izaA1 THR 114 HA -0.02 0.17 0.74 -0.75 4.39 4.53 2izaA1 THR 114 HB -0.06 -0.18 0.01 -0.04 4.32 4.05 2izaA1 THR 114 HG23 -0.08 0.11 -0.26 -0.04 1.22 0.95 2izaA1 THR 115 H -0.01 0.11 0.12 -0.55 8.28 7.95 2izaA1 THR 115 HA 0.01 0.24 0.73 -0.75 4.39 4.62 2izaA1 THR 115 HB 0.02 -0.02 0.13 -0.04 4.32 4.40 2izaA1 THR 115 HG23 0.01 0.05 -0.00 -0.04 1.22 1.23 2izaA1 GLU 116 H 0.02 0.20 0.16 -0.55 8.60 8.44 2izaA1 GLU 116 HA 0.03 0.12 0.38 -0.75 4.29 4.08 2izaA1 GLU 116 HB2 0.03 -0.03 0.13 -0.04 2.09 2.18 2izaA1 GLU 116 HB3 0.04 0.06 0.00 -0.04 1.99 2.05 2izaA1 GLU 116 HG2 0.02 0.04 0.06 -0.04 2.34 2.43 2izaA1 GLU 116 HG3 0.02 -0.01 0.11 -0.04 2.34 2.42 2izaA1 ALA 117 H 0.05 0.06 -0.17 -0.55 8.40 7.79 2izaA1 ALA 117 HA 0.11 0.10 0.39 -0.75 4.34 4.19 2izaA1 ALA 117 HB3 0.08 0.02 0.04 -0.04 1.41 1.51 2izaA1 ASN 118 H 0.05 0.16 -0.50 -0.55 8.53 7.69 2izaA1 ASN 118 HA 0.00 0.18 0.74 -0.75 4.76 4.93 2izaA1 ASN 118 HB2 -0.04 -0.11 0.06 -0.04 2.88 2.75 2izaA1 ASN 118 HB3 -0.16 0.06 0.10 -0.04 2.79 2.75 2izaA1 ASN 118 HD21 0.04 0.04 -0.06 -0.04 7.03 7.01 2izaA1 ASN 118 HD22 0.00 -0.06 -0.01 -0.04 7.74 7.63 2izaA1 ALA 119 H 0.05 0.39 -0.31 -0.55 8.40 7.99 2izaA1 ALA 119 HA -0.06 0.06 0.34 -0.75 4.34 3.92 2izaA1 ALA 119 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2izaA1 TRP 120 H 0.24 0.17 -0.31 -0.55 7.97 7.52 2izaA1 TRP 120 HA -0.01 0.04 0.36 -0.75 4.62 4.26 2izaA1 TRP 120 HB2 -0.01 0.01 0.08 -0.04 3.23 3.27 2izaA1 TRP 120 HB3 -0.01 -0.00 0.09 -0.04 3.23 3.27 2izaA1 TRP 120 HD1 -0.00 0.20 0.09 -0.04 7.22 7.47 2izaA1 TRP 120 HE1 -0.00 0.02 0.05 -0.04 10.20 10.22 2izaA1 TRP 120 HE3 -0.01 -0.01 -0.17 -0.04 7.59 7.37 2izaA1 TRP 120 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.37 2izaA1 TRP 120 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.04 2izaA1 TRP 120 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 2izaA1 LYS 121 H -0.95 0.33 -0.59 -0.55 8.42 6.66 2izaA1 LYS 121 HA -0.58 0.17 0.82 -0.75 4.32 3.99 2izaA1 LYS 121 HB2 -0.78 -0.01 0.16 -0.04 1.87 1.21 2izaA1 LYS 121 HB3 -2.81 -0.04 -0.02 -0.04 1.79 -1.11 2izaA1 LYS 121 HG2 -1.16 0.01 0.06 -0.04 1.46 0.33 2izaA1 LYS 121 HG3 -0.53 0.05 -0.02 -0.04 1.46 0.92 2izaA1 LYS 121 HD2 -0.44 -0.02 0.01 -0.04 1.69 1.20 2izaA1 LYS 121 HD3 -0.24 -0.05 0.02 -0.04 1.68 1.37 2izaA1 LYS 121 HE2 -0.33 0.01 0.04 -0.04 2.99 2.68 2izaA1 LYS 121 HE3 -0.11 -0.03 0.02 -0.04 2.99 2.82 2izaA1 SER 122 H -0.20 0.49 -0.16 -0.55 8.46 8.04 2izaA1 SER 122 HA -0.15 0.11 0.68 -0.75 4.49 4.38 2izaA1 SER 122 HB2 -0.06 0.09 0.22 -0.04 3.95 4.16 2izaA1 SER 122 HB3 -0.10 -0.05 0.14 -0.04 3.93 3.88 2izaA1 THR 123 H -0.10 0.13 -0.09 -0.55 8.28 7.67 2izaA1 THR 123 HA -0.03 0.39 1.16 -0.75 4.39 5.16 2izaA1 THR 123 HB -0.03 -0.01 0.06 -0.04 4.32 4.29 2izaA1 THR 123 HG23 -0.03 0.00 -0.18 -0.04 1.22 0.97 2izaA1 LEU 124 H 0.02 0.68 0.41 -0.55 8.37 8.93 2izaA1 LEU 124 HA -0.03 0.15 0.82 -0.75 4.35 4.54 2izaA1 LEU 124 HB2 0.22 -0.04 0.13 -0.04 1.64 1.90 2izaA1 LEU 124 HB3 0.14 0.02 0.02 -0.04 1.64 1.78 2izaA1 LEU 124 HG -0.01 0.05 -0.11 -0.04 1.64 1.53 2izaA1 LEU 124 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 2izaA1 LEU 124 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 2izaA1 VAL 125 H -0.17 0.22 0.25 -0.55 8.24 7.99 2izaA1 VAL 125 HA -0.45 0.35 1.14 -0.75 4.13 4.41 2izaA1 VAL 125 HB -0.16 0.01 -0.04 -0.04 2.12 1.88 2izaA1 VAL 125 HG13 -0.15 -0.01 0.04 -0.04 0.97 0.81 2izaA1 VAL 125 HG23 -0.26 0.02 0.07 -0.04 0.95 0.74 2izaA1 GLY 126 H -1.29 0.58 0.40 -0.55 8.43 7.58 2izaA1 GLY 126 HA2 -0.64 0.11 0.54 -0.51 4.01 3.51 2izaA1 GLY 126 HA3 -1.73 0.02 0.35 -0.51 4.01 2.14 2izaA1 HIS 127 H -0.72 0.25 0.24 -0.55 8.41 7.64 2izaA1 HIS 127 HA -0.13 0.08 0.84 -0.75 4.63 4.66 2izaA1 HIS 127 HB2 0.01 0.14 0.19 -0.04 3.26 3.56 2izaA1 HIS 127 HB3 -0.13 0.00 0.02 -0.04 3.20 3.05 2izaA1 HIS 127 HD2 -0.15 0.00 -0.05 -0.04 6.97 6.73 2izaA1 HIS 127 HE1 0.02 -0.00 -0.00 -0.04 7.75 7.73 2izaA1 ASP 128 H 0.36 0.58 0.20 -0.55 8.40 8.99 2izaA1 ASP 128 HA 0.17 0.08 0.73 -0.75 4.63 4.86 2izaA1 ASP 128 HB2 0.57 -0.01 -0.16 -0.04 2.71 3.07 2izaA1 ASP 128 HB3 -0.31 0.01 -0.18 -0.04 2.70 2.18 2izaA1 THR 129 H 0.00 0.14 0.23 -0.55 8.28 8.10 2izaA1 THR 129 HA 0.21 0.33 1.14 -0.75 4.39 5.32 2izaA1 THR 129 HB 0.10 -0.06 0.13 -0.04 4.32 4.44 2izaA1 THR 129 HG23 0.15 0.03 -0.10 -0.04 1.22 1.26 2izaA1 PHE 130 H 0.41 0.68 0.35 -0.55 8.34 9.23 2izaA1 PHE 130 HA 0.28 0.34 1.00 -0.75 4.62 5.49 2izaA1 PHE 130 HB2 0.11 -0.03 0.04 -0.04 3.15 3.23 2izaA1 PHE 130 HB3 0.37 0.03 -0.09 -0.04 3.06 3.33 2izaA1 PHE 130 HD2 0.31 0.09 -0.41 -0.04 7.28 7.23 2izaA1 PHE 130 HE2 0.31 -0.01 -0.33 -0.04 7.38 7.32 2izaA1 PHE 130 HZ 0.25 -0.02 -0.27 -0.04 7.32 7.25 2izaA1 THR 131 H 0.47 0.63 0.41 -0.55 8.28 9.24 2izaA1 THR 131 HA 0.55 0.31 0.84 -0.75 4.39 5.33 2izaA1 THR 131 HB 0.16 -0.10 0.14 -0.04 4.32 4.48 2izaA1 THR 131 HG23 0.19 0.03 -0.20 -0.04 1.22 1.20 2izaA1 LYS 132 H 0.06 0.26 0.19 -0.55 8.42 8.38 2izaA1 LYS 132 HA -0.43 0.31 0.75 -0.75 4.32 4.20 2izaA1 LYS 132 HB2 -0.18 0.00 0.12 -0.04 1.87 1.76 2izaA1 LYS 132 HB2 -0.18 0.00 0.12 -0.04 1.87 1.76 2izaA1 LYS 132 HB3 -0.31 0.00 0.14 -0.04 1.79 1.58 2izaA1 LYS 132 HB3 -0.31 0.00 0.14 -0.04 1.79 1.58 2izaA1 LYS 132 HG2 -1.48 0.00 -0.01 -0.04 1.46 -0.07 2izaA1 LYS 132 HG2 -1.48 0.00 -0.01 -0.04 1.46 -0.07 2izaA1 LYS 132 HG3 -1.07 0.00 -0.07 -0.04 1.46 0.27 2izaA1 LYS 132 HG3 -1.07 0.00 -0.07 -0.04 1.46 0.27 2izaA1 LYS 132 HD2 -0.19 -0.03 0.04 -0.04 1.69 1.47 2izaA1 LYS 132 HD2 -0.19 -0.03 0.04 -0.04 1.69 1.47 2izaA1 LYS 132 HD3 -0.33 0.00 0.04 -0.04 1.68 1.34 2izaA1 LYS 132 HD3 -0.33 0.00 0.04 -0.04 1.68 1.34 2izaA1 LYS 132 HE2 -0.46 0.00 -0.04 -0.04 2.99 2.45 2izaA1 LYS 132 HE2 -0.46 0.00 -0.04 -0.04 2.99 2.45 2izaA1 LYS 132 HE3 -0.13 -0.04 -0.05 -0.04 2.99 2.74 2izaA1 LYS 132 HE3 -0.13 -0.04 -0.05 -0.04 2.99 2.74 2izaA1 VAL 133 H 0.08 -0.04 -0.23 -0.55 8.24 7.51 2izaA1 VAL 133 HA -0.03 0.24 0.58 -0.75 4.13 4.17 2izaA1 VAL 133 HB 0.02 -0.03 0.05 -0.04 2.12 2.13 2izaA1 VAL 133 HG13 -0.02 0.01 0.01 -0.04 0.97 0.92 2izaA1 VAL 133 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.78