============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 14 1.000 -7.167 8.861 6.151 -99.200 -91.000 PHE 15 1.000 1.059 5.143 6.957 -99.200 -91.000 TYR 19 0.840 3.508 20.091 -0.589 -99.200 -91.000 TYR 24 0.840 7.100 20.246 6.875 -99.200 -91.000 TYR 36 0.840 30.900 13.822 21.099 -99.200 -91.000 TYR 40 0.840 29.725 8.788 31.965 -99.200 -91.000 HIS 44 0.900 25.197 8.636 36.838 -99.200 -91.000 TYR 55 0.840 -2.539 3.754 14.200 -99.200 -91.000 PHE 64 1.000 -0.130 12.485 12.095 -99.200 -91.000 HIS 69 0.900 10.963 13.045 12.978 -99.200 -91.000 TYR 78 0.840 25.679 7.938 15.343 -99.200 -91.000 HIS 79 0.900 25.783 14.375 17.966 -99.200 -91.000 HIS 81 0.900 26.068 3.725 21.388 -99.200 -91.000 PHE 85 1.000 26.960 10.733 29.249 -99.200 -91.000 PHE 87 1.000 19.886 3.947 23.498 -99.200 -91.000 PHE 99 1.000 11.555 4.740 17.003 -99.200 -91.000 TYR 101 0.840 9.437 2.110 12.233 -99.200 -91.000 TRP 102 1.040 4.835 8.596 8.980 -99.200 -91.000 TRP6 102 1.020 5.362 10.764 9.754 -99.200 -91.000 PHE 114 1.000 22.287 4.792 17.577 -99.200 -91.000 PHE 115 1.000 15.089 1.343 14.442 -99.200 -91.000 HIS 118 0.900 23.011 0.439 20.032 -99.200 -91.000 PHE 122 1.000 14.894 3.126 20.627 -99.200 -91.000 TYR 141 0.840 17.906 5.386 34.763 -99.200 -91.000 PHE 145 1.000 15.926 12.433 23.594 -99.200 -91.000 HIS 150 0.900 2.211 15.768 15.325 -99.200 -91.000 TRP 168 1.040 15.345 10.004 40.610 -99.200 -91.000 TRP6 168 1.020 16.864 9.968 38.799 -99.200 -91.000 PHE 175 1.000 22.799 17.792 32.032 -99.200 -91.000 HIS 181 0.900 4.254 18.147 18.275 -99.200 -91.000 PHE 186 1.000 9.208 19.081 29.793 -99.200 -91.000 HIS 191 0.900 -3.432 16.233 37.764 -99.200 -91.000 TYR 199 0.840 14.012 24.578 35.286 -99.200 -91.000 PHE 204 1.000 5.486 21.468 15.219 -99.200 -91.000 TYR 217 0.840 3.450 16.322 9.450 -99.200 -91.000 HIS 221 0.900 -7.717 21.647 11.451 -99.200 -91.000 TRP 224 1.040 -4.706 17.685 23.622 -99.200 -91.000 TRP6 224 1.020 -2.700 18.045 24.808 -99.200 -91.000 TYR 225 0.840 -4.122 23.271 18.656 -99.200 -91.000 PHE 226 1.000 3.390 21.071 22.374 -99.200 -91.000 HIS 247 0.900 16.682 28.706 25.891 -99.200 -91.000 PHE 259 1.000 12.881 20.988 9.827 -99.200 -91.000 TYR 276 0.840 27.493 12.948 34.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1izzA1 SER 6 HA 0.01 -0.01 0.22 -0.75 4.49 3.96 1izzA1 SER 6 HB2 0.02 0.05 0.08 -0.04 3.95 4.07 1izzA1 SER 6 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 1izzA1 LYS 7 H -0.03 0.14 0.08 -0.55 8.42 8.06 1izzA1 LYS 7 HA 0.03 0.15 0.93 -0.75 4.32 4.68 1izzA1 LYS 7 HB2 -0.10 -0.01 0.06 -0.04 1.87 1.78 1izzA1 LYS 7 HB3 -0.12 0.04 0.12 -0.04 1.79 1.79 1izzA1 LYS 7 HG2 -0.40 0.03 -0.17 -0.04 1.46 0.88 1izzA1 LYS 7 HG3 -0.21 -0.04 -0.07 -0.04 1.46 1.09 1izzA1 LYS 7 HD2 -0.29 0.01 0.04 -0.04 1.69 1.41 1izzA1 LYS 7 HD3 -0.47 0.00 0.09 -0.04 1.68 1.27 1izzA1 LYS 7 HE2 -2.21 -0.00 -0.04 -0.04 2.99 0.70 1izzA1 LYS 7 HE3 -0.50 -0.01 -0.02 -0.04 2.99 2.42 1izzA1 ASN 8 H 0.00 0.03 -0.20 -0.55 8.53 7.81 1izzA1 ASN 8 HA -0.05 0.23 0.77 -0.75 4.76 4.96 1izzA1 ASN 8 HB2 0.01 -0.03 0.03 -0.04 2.88 2.85 1izzA1 ASN 8 HB3 -0.02 0.09 0.03 -0.04 2.79 2.85 1izzA1 ASN 8 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 1izzA1 ASN 8 HD22 -0.03 0.06 -0.01 -0.04 7.74 7.72 1izzA1 PRO 9 HA 0.01 0.17 0.24 -0.51 4.44 4.36 1izzA1 PRO 9 HB2 -0.42 -0.07 -0.05 -0.04 2.28 1.70 1izzA1 PRO 9 HB3 -0.04 0.06 -0.14 -0.04 2.02 1.86 1izzA1 PRO 9 HG2 -0.29 -0.01 0.02 -0.04 2.03 1.71 1izzA1 PRO 9 HG3 -0.13 0.14 -0.13 -0.04 2.03 1.88 1izzA1 PRO 9 HD2 -0.18 0.04 0.18 -0.04 3.68 3.69 1izzA1 PRO 9 HD3 -0.10 0.22 0.27 -0.04 3.65 4.01 1izzA1 GLN 10 H 0.12 0.60 0.08 -0.55 8.47 8.73 1izzA1 GLN 10 HA 0.17 0.05 0.73 -0.75 4.36 4.55 1izzA1 GLN 10 HB2 0.25 -0.03 0.13 -0.04 2.15 2.46 1izzA1 GLN 10 HB3 0.20 -0.02 0.07 -0.04 2.02 2.23 1izzA1 GLN 10 HG2 0.08 -0.01 0.03 -0.04 2.40 2.45 1izzA1 GLN 10 HG3 0.06 0.19 0.15 -0.04 2.39 2.75 1izzA1 GLN 10 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.82 1izzA1 GLN 10 HE22 -0.00 0.03 -0.27 -0.04 7.69 7.40 1izzA1 VAL 11 H 0.13 0.12 0.19 -0.55 8.24 8.13 1izzA1 VAL 11 HA -0.47 0.24 0.53 -0.75 4.13 3.67 1izzA1 VAL 11 HB -0.03 -0.05 0.12 -0.04 2.12 2.12 1izzA1 VAL 11 HG13 -0.24 -0.02 -0.20 -0.04 0.97 0.47 1izzA1 VAL 11 HG23 -0.05 0.02 0.05 -0.04 0.95 0.93 1izzA1 ASP 12 H -0.50 0.76 0.15 -0.55 8.40 8.26 1izzA1 ASP 12 HA -0.36 0.13 0.75 -0.75 4.63 4.41 1izzA1 ASP 12 HB2 -1.42 0.06 -0.12 -0.04 2.71 1.19 1izzA1 ASP 12 HB3 -0.41 -0.03 -0.02 -0.04 2.70 2.20 1izzA1 ILE 13 H 0.01 0.26 -0.03 -0.55 8.25 7.94 1izzA1 ILE 13 HA -0.08 0.07 0.25 -0.75 4.18 3.66 1izzA1 ALA 14 H -0.01 -0.08 -0.76 -0.55 8.40 7.00 1izzA1 ALA 14 HA -0.01 0.11 0.49 -0.75 4.34 4.18 1izzA1 ALA 14 HB3 0.09 -0.02 -0.00 -0.04 1.41 1.43 1izzA1 GLU 15 H -0.16 0.27 0.00 -0.55 8.60 8.17 1izzA1 GLU 15 HA -0.23 0.22 0.92 -0.75 4.29 4.43 1izzA1 GLU 15 HB2 -0.94 -0.04 -0.08 -0.04 2.09 0.99 1izzA1 GLU 15 HB3 -0.56 -0.04 -0.05 -0.04 1.99 1.30 1izzA1 GLU 15 HG2 -0.96 -0.04 -0.09 -0.04 2.34 1.21 1izzA1 GLU 15 HG3 -0.37 0.20 -0.04 -0.04 2.34 2.08 1izzA1 ASP 16 H -0.21 0.12 0.09 -0.55 8.40 7.85 1izzA1 ASP 16 HA -0.13 0.08 0.53 -0.75 4.63 4.36 1izzA1 ASP 16 HB2 -0.09 0.02 0.09 -0.04 2.71 2.69 1izzA1 ASP 16 HB3 -0.11 -0.00 0.11 -0.04 2.70 2.66 1izzA1 ASN 17 H -0.14 0.15 0.17 -0.55 8.53 8.17 1izzA1 ASN 17 HA -0.16 0.03 0.32 -0.75 4.76 4.20 1izzA1 ASN 17 HB2 -0.01 -0.05 -0.32 -0.04 2.88 2.45 1izzA1 ASN 17 HB3 0.05 0.01 0.17 -0.04 2.79 2.98 1izzA1 ASN 17 HD21 0.07 0.01 0.01 -0.04 7.03 7.08 1izzA1 ASN 17 HD22 0.01 -0.04 0.02 -0.04 7.74 7.69 1izzA1 ALA 18 H -0.38 0.21 -0.31 -0.55 8.40 7.38 1izzA1 ALA 18 HA -0.02 0.29 0.91 -0.75 4.34 4.77 1izzA1 ALA 18 HB3 -0.16 0.02 -0.13 -0.04 1.41 1.09 1izzA1 PHE 19 H 0.14 0.44 0.30 -0.55 8.34 8.68 1izzA1 PHE 19 HA -0.19 0.19 0.93 -0.75 4.62 4.79 1izzA1 PHE 19 HB2 0.02 -0.05 -0.01 -0.04 3.15 3.06 1izzA1 PHE 19 HB3 -0.02 0.08 -0.23 -0.04 3.06 2.85 1izzA1 PHE 19 HD2 -0.01 0.08 -0.43 -0.04 7.28 6.88 1izzA1 PHE 19 HE2 -0.01 0.01 -0.13 -0.04 7.38 7.20 1izzA1 PHE 19 HZ -0.01 -0.03 -0.09 -0.04 7.32 7.15 1izzA1 PHE 20 H 0.02 1.11 0.35 -0.55 8.34 9.26 1izzA1 PHE 20 HA -0.21 0.10 0.76 -0.75 4.62 4.52 1izzA1 PHE 20 HB2 -0.12 0.04 0.08 -0.04 3.15 3.11 1izzA1 PHE 20 HB3 -0.45 -0.01 0.15 -0.04 3.06 2.71 1izzA1 PHE 20 HD2 0.08 0.10 -0.04 -0.04 7.28 7.38 1izzA1 PHE 20 HE2 0.11 -0.00 0.02 -0.04 7.38 7.46 1izzA1 PHE 20 HZ 0.10 -0.05 -0.00 -0.04 7.32 7.32 1izzA1 PRO 21 HA -0.24 0.32 0.42 -0.51 4.44 4.43 1izzA1 PRO 21 HB2 -0.59 -0.01 -0.01 -0.04 2.28 1.63 1izzA1 PRO 21 HB3 -0.66 -0.09 0.17 -0.04 2.02 1.40 1izzA1 PRO 21 HG2 -2.48 -0.08 0.08 -0.04 2.03 -0.49 1izzA1 PRO 21 HG3 -0.89 0.19 0.17 -0.04 2.03 1.46 1izzA1 PRO 21 HD2 -1.83 0.03 0.20 -0.04 3.68 2.03 1izzA1 PRO 21 HD3 -1.14 0.18 0.30 -0.04 3.65 2.95 1izzA1 SER 22 H -0.06 0.13 -0.10 -0.55 8.46 7.88 1izzA1 SER 22 HA 0.01 0.24 0.44 -0.75 4.49 4.43 1izzA1 SER 22 HB2 0.05 -0.01 -0.23 -0.04 3.95 3.72 1izzA1 SER 22 HB3 0.02 0.13 -0.24 -0.04 3.93 3.81 1izzA1 GLU 23 H 0.04 0.24 0.14 -0.55 8.60 8.48 1izzA1 GLU 23 HA 0.01 0.03 0.36 -0.75 4.29 3.93 1izzA1 TYR 24 H 0.16 0.49 -0.08 -0.55 8.29 8.31 1izzA1 TYR 24 HA -0.01 0.05 0.38 -0.75 4.56 4.23 1izzA1 TYR 24 HB2 -0.01 0.12 -0.04 -0.04 3.06 3.09 1izzA1 TYR 24 HB3 -0.00 -0.00 0.14 -0.04 2.98 3.08 1izzA1 TYR 24 HD2 -0.01 0.01 -0.11 -0.04 7.15 7.00 1izzA1 TYR 24 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.71 1izzA1 SER 25 H 0.21 0.17 -0.16 -0.55 8.46 8.13 1izzA1 SER 25 HA -0.00 0.04 0.36 -0.75 4.49 4.13 1izzA1 SER 25 HB2 0.55 -0.07 -0.01 -0.04 3.95 4.37 1izzA1 SER 25 HB3 0.29 0.06 -0.02 -0.04 3.93 4.21 1izzA1 LEU 26 H 0.01 0.67 -0.28 -0.55 8.37 8.22 1izzA1 LEU 26 HA 0.14 -0.06 0.31 -0.75 4.35 3.98 1izzA1 LEU 26 HB2 0.00 0.16 0.05 -0.04 1.64 1.81 1izzA1 LEU 26 HB3 0.06 -0.00 -0.00 -0.04 1.64 1.65 1izzA1 LEU 26 HG -0.11 0.26 -0.25 -0.04 1.64 1.50 1izzA1 LEU 26 HD13 -0.05 -0.00 -0.09 -0.04 0.93 0.75 1izzA1 LEU 26 HD23 -0.17 -0.02 -0.06 -0.04 0.89 0.60 1izzA1 SER 27 H -0.09 0.51 -0.29 -0.55 8.46 8.05 1izzA1 SER 27 HA -0.03 0.06 0.57 -0.75 4.49 4.34 1izzA1 SER 27 HB2 -0.08 -0.08 0.14 -0.04 3.95 3.88 1izzA1 SER 27 HB3 -0.05 -0.02 0.11 -0.04 3.93 3.92 1izzA1 GLN 28 H -0.20 0.28 -0.49 -0.55 8.47 7.51 1izzA1 GLN 28 HA -0.27 0.10 0.77 -0.75 4.36 4.21 1izzA1 GLN 28 HB2 -0.65 0.15 0.09 -0.04 2.15 1.71 1izzA1 GLN 28 HB3 -0.87 -0.02 0.11 -0.04 2.02 1.20 1izzA1 GLN 28 HG2 -0.39 -0.07 0.00 -0.04 2.40 1.90 1izzA1 GLN 28 HG3 -0.53 -0.06 0.08 -0.04 2.39 1.84 1izzA1 GLN 28 HE21 -0.15 -0.02 -0.02 -0.04 6.97 6.75 1izzA1 GLN 28 HE22 -0.07 -0.04 -0.03 -0.04 7.69 7.51 1izzA1 TYR 29 H 0.07 0.32 0.06 -0.55 8.29 8.19 1izzA1 TYR 29 HA 0.26 0.19 1.01 -0.75 4.56 5.27 1izzA1 TYR 29 HB2 0.36 0.02 0.01 -0.04 3.06 3.41 1izzA1 TYR 29 HB3 0.27 -0.16 0.19 -0.04 2.98 3.23 1izzA1 TYR 29 HD2 0.38 0.02 0.02 -0.04 7.15 7.52 1izzA1 TYR 29 HE2 0.10 -0.03 -0.01 -0.04 6.85 6.88 1izzA1 THR 30 H 0.16 0.43 0.06 -0.55 8.28 8.38 1izzA1 THR 30 HA 0.17 0.06 0.83 -0.75 4.39 4.70 1izzA1 THR 30 HB 0.13 -0.08 0.24 -0.04 4.32 4.58 1izzA1 THR 30 HG23 0.39 -0.02 -0.13 -0.04 1.22 1.42 1izzA1 SER 31 H 0.06 0.26 0.13 -0.55 8.46 8.37 1izzA1 SER 31 HA 0.04 0.12 0.41 -0.75 4.49 4.30 1izzA1 SER 31 HB2 0.06 0.20 -0.04 -0.04 3.95 4.13 1izzA1 SER 31 HB3 0.05 0.04 -0.07 -0.04 3.93 3.90 1izzA1 PRO 32 HA -0.01 0.06 0.49 -0.51 4.44 4.46 1izzA1 PRO 32 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.28 1izzA1 PRO 32 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1izzA1 PRO 32 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1izzA1 PRO 32 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1izzA1 PRO 32 HD2 0.01 0.09 0.22 -0.04 3.68 3.97 1izzA1 PRO 32 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 1izzA1 VAL 33 H 0.00 0.09 -0.20 -0.55 8.24 7.59 1izzA1 VAL 33 HA -0.02 0.20 0.88 -0.75 4.13 4.43 1izzA1 VAL 33 HB -0.01 -0.07 0.11 -0.04 2.12 2.11 1izzA1 VAL 33 HG13 -0.01 0.04 -0.13 -0.04 0.97 0.83 1izzA1 VAL 33 HG23 0.00 0.00 -0.10 -0.04 0.95 0.82 1izzA1 SER 34 H -0.03 0.04 0.14 -0.55 8.46 8.06 1izzA1 SER 34 HA -0.00 0.27 0.82 -0.75 4.49 4.82 1izzA1 SER 34 HB2 -0.03 -0.11 0.17 -0.04 3.95 3.93 1izzA1 SER 34 HB3 -0.05 0.07 0.06 -0.04 3.93 3.97 1izzA1 ASP 35 H 0.00 0.07 0.09 -0.55 8.40 8.02 1izzA1 ASP 35 HA 0.01 0.30 0.76 -0.75 4.63 4.95 1izzA1 ASP 35 HB2 0.04 -0.00 0.15 -0.04 2.71 2.86 1izzA1 ASP 35 HB3 0.05 0.11 -0.01 -0.04 2.70 2.80 1izzA1 LEU 36 H -0.04 0.01 -0.20 -0.55 8.37 7.59 1izzA1 LEU 36 HA 0.05 -0.06 0.33 -0.75 4.35 3.92 1izzA1 LEU 36 HB2 -0.16 -0.13 0.07 -0.04 1.64 1.38 1izzA1 LEU 36 HB3 -0.14 0.05 0.07 -0.04 1.64 1.59 1izzA1 LEU 36 HG -0.19 0.12 -0.18 -0.04 1.64 1.34 1izzA1 LEU 36 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1izzA1 LEU 36 HD23 -1.10 -0.01 -0.07 -0.04 0.89 -0.33 1izzA1 ASP 37 H 0.14 -0.00 0.11 -0.55 8.40 8.09 1izzA1 ASP 37 HA 0.02 0.24 0.80 -0.75 4.63 4.94 1izzA1 ASP 37 HB2 0.06 0.06 0.13 -0.04 2.71 2.92 1izzA1 ASP 37 HB3 0.08 -0.38 0.25 -0.04 2.70 2.61 1izzA1 GLY 38 H 0.10 0.11 0.08 -0.55 8.43 8.17 1izzA1 GLY 38 HA2 -0.02 0.08 0.44 -0.51 4.01 4.00 1izzA1 GLY 38 HA3 0.02 0.05 0.39 -0.51 4.01 3.95 1izzA1 VAL 39 H -0.07 0.33 0.15 -0.55 8.24 8.10 1izzA1 VAL 39 HA -0.22 0.23 0.73 -0.75 4.13 4.12 1izzA1 VAL 39 HB -0.04 0.05 0.13 -0.04 2.12 2.22 1izzA1 VAL 39 HG13 -0.28 -0.03 -0.27 -0.04 0.97 0.35 1izzA1 VAL 39 HG23 0.01 0.05 -0.03 -0.04 0.95 0.94 1izzA1 ASP 40 H -0.34 0.11 -0.39 -0.55 8.40 7.23 1izzA1 ASP 40 HA -0.17 0.18 0.80 -0.75 4.63 4.69 1izzA1 TYR 41 H -0.03 0.25 -0.03 -0.55 8.29 7.92 1izzA1 TYR 41 HA 0.02 0.14 0.73 -0.75 4.56 4.70 1izzA1 TYR 41 HB2 -0.01 0.14 -0.03 -0.04 3.06 3.13 1izzA1 TYR 41 HB3 0.01 0.02 -0.12 -0.04 2.98 2.85 1izzA1 TYR 41 HD2 0.01 0.03 -0.25 -0.04 7.15 6.90 1izzA1 TYR 41 HE2 0.05 -0.06 -0.09 -0.04 6.85 6.71 1izzA1 PRO 42 HA 0.03 0.05 0.44 -0.51 4.44 4.45 1izzA1 PRO 42 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 1izzA1 PRO 42 HB3 0.02 -0.02 0.07 -0.04 2.02 2.04 1izzA1 PRO 42 HG2 0.06 -0.05 0.09 -0.04 2.03 2.09 1izzA1 PRO 42 HG3 0.03 0.02 0.04 -0.04 2.03 2.08 1izzA1 PRO 42 HD2 0.09 0.17 0.11 -0.04 3.68 4.01 1izzA1 PRO 42 HD3 -0.00 0.07 -0.08 -0.04 3.65 3.60 1izzA1 LYS 43 H 0.08 0.07 -0.16 -0.55 8.42 7.86 1izzA1 LYS 43 HA 0.02 0.23 0.87 -0.75 4.32 4.69 1izzA1 PRO 44 HA -0.01 0.03 0.41 -0.51 4.44 4.36 1izzA1 PRO 44 HB2 -0.06 0.12 -0.17 -0.04 2.28 2.12 1izzA1 PRO 44 HB3 0.02 0.07 0.04 -0.04 2.02 2.10 1izzA1 PRO 44 HG2 -0.05 0.00 -0.08 -0.04 2.03 1.87 1izzA1 PRO 44 HG3 -0.02 -0.01 0.03 -0.04 2.03 1.99 1izzA1 PRO 44 HD2 0.00 0.03 0.20 -0.04 3.68 3.88 1izzA1 PRO 44 HD3 0.04 0.34 -0.24 -0.04 3.65 3.75 1izzA1 TYR 45 H -0.12 0.80 0.32 -0.55 8.29 8.74 1izzA1 TYR 45 HA -0.19 -0.02 0.55 -0.75 4.56 4.14 1izzA1 TYR 45 HB2 -0.69 -0.04 0.11 -0.04 3.06 2.40 1izzA1 TYR 45 HB3 -0.91 0.13 0.09 -0.04 2.98 2.25 1izzA1 TYR 45 HD2 -0.48 0.23 -0.06 -0.04 7.15 6.80 1izzA1 TYR 45 HE2 -0.11 0.16 -0.13 -0.04 6.85 6.73 1izzA1 ARG 46 H -0.76 -0.03 0.22 -0.55 8.46 7.35 1izzA1 ARG 46 HA -0.42 0.30 0.92 -0.75 4.34 4.39 1izzA1 ARG 46 HB2 -0.22 -0.04 0.02 -0.04 1.90 1.63 1izzA1 ARG 46 HB3 -0.21 -0.07 0.15 -0.04 1.80 1.62 1izzA1 ARG 46 HG2 -0.15 0.18 -0.42 -0.04 1.67 1.23 1izzA1 ARG 46 HG3 -0.11 -0.09 -0.05 -0.04 1.67 1.38 1izzA1 ARG 46 HD2 -0.13 -0.10 0.08 -0.04 3.22 3.02 1izzA1 ARG 46 HD3 -0.18 0.16 0.17 -0.04 3.22 3.33 1izzA1 GLY 47 H -2.42 -0.03 0.11 -0.55 8.43 5.54 1izzA1 GLY 47 HA2 -0.26 0.10 0.51 -0.51 4.01 3.84 1izzA1 GLY 47 HA3 -0.33 -0.05 0.39 -0.51 4.01 3.52 1izzA1 LYS 48 H 0.14 0.03 0.16 -0.55 8.42 8.20 1izzA1 LYS 48 HA 0.03 0.25 0.72 -0.75 4.32 4.57 1izzA1 LYS 48 HB2 0.03 -0.01 0.06 -0.04 1.87 1.91 1izzA1 LYS 48 HB3 0.12 -0.04 0.08 -0.04 1.79 1.91 1izzA1 LYS 48 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.36 1izzA1 LYS 48 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 1izzA1 LYS 48 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1izzA1 LYS 48 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 1izzA1 LYS 48 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 1izzA1 LYS 48 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.93 1izzA1 HIS 49 H 0.57 -0.08 -0.04 -0.55 8.41 8.32 1izzA1 HIS 49 HA 0.06 0.07 0.18 -0.75 4.63 4.18 1izzA1 HIS 49 HB2 -0.02 -0.04 -0.04 -0.04 3.26 3.11 1izzA1 HIS 49 HB3 0.01 0.15 -0.37 -0.04 3.20 2.95 1izzA1 HIS 49 HD2 0.15 -0.18 0.05 -0.04 6.97 6.95 1izzA1 HIS 49 HE1 0.24 0.10 0.03 -0.04 7.75 8.08 1izzA1 LYS 50 H 0.01 0.37 0.26 -0.55 8.42 8.50 1izzA1 LYS 50 HA 0.24 0.20 0.87 -0.75 4.32 4.88 1izzA1 LYS 50 HB2 0.04 -0.06 -0.03 -0.04 1.87 1.78 1izzA1 LYS 50 HB3 0.16 -0.11 -0.28 -0.04 1.79 1.53 1izzA1 LYS 50 HG2 0.08 -0.11 -0.16 -0.04 1.46 1.23 1izzA1 LYS 50 HG3 0.06 0.33 -0.24 -0.04 1.46 1.57 1izzA1 LYS 50 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.60 1izzA1 LYS 50 HD3 -0.12 -0.02 -0.02 -0.04 1.68 1.48 1izzA1 LYS 50 HE2 -0.03 -0.06 -0.08 -0.04 2.99 2.77 1izzA1 LYS 50 HE3 0.02 -0.05 -0.22 -0.04 2.99 2.70 1izzA1 ILE 51 H 0.27 0.92 0.44 -0.55 8.25 9.34 1izzA1 ILE 51 HA 0.17 0.19 0.76 -0.75 4.18 4.54 1izzA1 ILE 51 HB 0.24 -0.06 0.07 -0.04 1.89 2.09 1izzA1 ILE 51 HG12 0.11 0.18 -0.13 -0.04 1.49 1.61 1izzA1 ILE 51 HG13 -0.06 -0.09 -0.14 -0.04 1.21 0.88 1izzA1 ILE 51 HG23 0.09 -0.04 -0.35 -0.04 0.93 0.59 1izzA1 ILE 51 HD13 -0.26 0.01 -0.20 -0.04 0.88 0.40 1izzA1 LEU 52 H 0.20 0.68 0.36 -0.55 8.37 9.07 1izzA1 LEU 52 HA 0.12 0.10 0.76 -0.75 4.35 4.57 1izzA1 LEU 52 HB2 -0.58 0.04 0.10 -0.04 1.64 1.15 1izzA1 LEU 52 HB3 -0.13 -0.03 0.22 -0.04 1.64 1.65 1izzA1 LEU 52 HG -0.41 -0.02 -0.06 -0.04 1.64 1.11 1izzA1 LEU 52 HD13 -0.64 -0.02 -0.11 -0.04 0.93 0.12 1izzA1 LEU 52 HD23 -0.08 -0.01 -0.29 -0.04 0.89 0.46 1izzA1 VAL 53 H 0.11 0.64 0.44 -0.55 8.24 8.88 1izzA1 VAL 53 HA 0.15 0.23 1.09 -0.75 4.13 4.84 1izzA1 VAL 53 HB 0.13 -0.07 0.18 -0.04 2.12 2.32 1izzA1 VAL 53 HG13 0.18 -0.02 -0.13 -0.04 0.97 0.96 1izzA1 VAL 53 HG23 0.29 0.05 -0.15 -0.04 0.95 1.10 1izzA1 ILE 54 H -0.02 0.76 0.36 -0.55 8.25 8.81 1izzA1 ILE 54 HA -0.03 0.19 1.01 -0.75 4.18 4.60 1izzA1 ILE 54 HB -0.04 0.01 0.19 -0.04 1.89 2.01 1izzA1 ILE 54 HG12 -0.04 -0.02 -0.17 -0.04 1.49 1.22 1izzA1 ILE 54 HG13 -0.01 0.04 -0.21 -0.04 1.21 0.99 1izzA1 ILE 54 HG23 -0.03 -0.03 -0.12 -0.04 0.93 0.71 1izzA1 ILE 54 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.74 1izzA1 ALA 55 H -0.03 0.59 0.24 -0.55 8.40 8.65 1izzA1 ALA 55 HA -0.10 0.21 1.01 -0.75 4.34 4.71 1izzA1 ALA 55 HB3 -0.03 0.00 0.02 -0.04 1.41 1.36 1izzA1 ALA 56 H -0.17 0.11 0.16 -0.55 8.40 7.96 1izzA1 ALA 56 HA -0.09 0.09 0.63 -0.75 4.34 4.23 1izzA1 ALA 56 HB3 -0.15 0.04 0.04 -0.04 1.41 1.29 1izzA1 ASP 57 H -0.05 0.14 0.24 -0.55 8.40 8.17 1izzA1 ASP 57 HA -0.06 0.43 0.79 -0.75 4.63 5.04 1izzA1 ASP 57 HB2 -0.02 0.03 0.11 -0.04 2.71 2.79 1izzA1 ASP 57 HB3 -0.03 0.00 0.01 -0.04 2.70 2.65 1izzA1 GLU 58 H -0.06 0.13 -0.05 -0.55 8.60 8.06 1izzA1 GLU 58 HA -0.01 0.20 0.82 -0.75 4.29 4.54 1izzA1 GLU 58 HB2 0.01 0.06 -0.08 -0.04 2.09 2.04 1izzA1 GLU 58 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 1izzA1 GLU 58 HG2 0.05 0.09 -0.03 -0.04 2.34 2.40 1izzA1 GLU 58 HG3 0.03 -0.11 -0.29 -0.04 2.34 1.93 1izzA1 ARG 59 H -0.06 0.17 0.08 -0.55 8.46 8.10 1izzA1 ARG 59 HA -0.23 0.13 0.51 -0.75 4.34 3.99 1izzA1 ARG 59 HB2 -0.22 0.03 -0.04 -0.04 1.90 1.63 1izzA1 ARG 59 HB3 -0.37 -0.00 0.05 -0.04 1.80 1.43 1izzA1 ARG 59 HG2 -1.27 -0.10 -0.27 -0.04 1.67 -0.01 1izzA1 ARG 59 HG3 -0.38 0.36 0.01 -0.04 1.67 1.61 1izzA1 ARG 59 HD2 -0.22 -0.01 -0.05 -0.04 3.22 2.91 1izzA1 ARG 59 HD3 -0.20 -0.05 -0.07 -0.04 3.22 2.86 1izzA1 TYR 60 H 0.02 0.07 -0.04 -0.55 8.29 7.79 1izzA1 TYR 60 HA -0.03 0.29 1.00 -0.75 4.56 5.06 1izzA1 TYR 60 HB2 -0.01 -0.01 0.07 -0.04 3.06 3.08 1izzA1 TYR 60 HB3 -0.00 0.07 -0.14 -0.04 2.98 2.87 1izzA1 TYR 60 HD2 -0.03 0.01 -0.17 -0.04 7.15 6.92 1izzA1 TYR 60 HE2 -0.08 0.02 -0.11 -0.04 6.85 6.64 1izzA1 LEU 61 H 0.09 0.53 0.27 -0.55 8.37 8.72 1izzA1 LEU 61 HA 0.10 0.21 0.85 -0.75 4.35 4.75 1izzA1 LEU 61 HB2 0.08 -0.05 -0.07 -0.04 1.64 1.57 1izzA1 LEU 61 HB3 0.20 -0.03 0.13 -0.04 1.64 1.90 1izzA1 LEU 61 HG 0.08 0.20 -0.28 -0.04 1.64 1.60 1izzA1 LEU 61 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.97 1izzA1 LEU 61 HD23 0.02 -0.04 -0.03 -0.04 0.89 0.80 1izzA1 PRO 62 HA 0.10 0.25 0.61 -0.51 4.44 4.89 1izzA1 PRO 62 HB2 0.09 -0.05 0.04 -0.04 2.28 2.32 1izzA1 PRO 62 HB3 0.07 0.13 0.06 -0.04 2.02 2.23 1izzA1 PRO 62 HG2 0.08 0.02 0.05 -0.04 2.03 2.13 1izzA1 PRO 62 HG3 0.08 0.06 -0.03 -0.04 2.03 2.10 1izzA1 PRO 62 HD2 0.11 0.04 0.21 -0.04 3.68 4.00 1izzA1 PRO 62 HD3 0.10 0.25 0.25 -0.04 3.65 4.21 1izzA1 THR 63 H 0.07 0.73 0.14 -0.55 8.28 8.67 1izzA1 THR 63 HA 0.03 0.18 0.78 -0.75 4.39 4.62 1izzA1 THR 63 HB 0.00 -0.15 -0.15 -0.04 4.32 3.98 1izzA1 THR 63 HG23 0.02 0.02 -0.32 -0.04 1.22 0.90 1izzA1 ASP 64 H 0.05 0.83 0.22 -0.55 8.40 8.95 1izzA1 ASP 64 HA 0.05 0.11 0.35 -0.75 4.63 4.38 1izzA1 ASP 64 HB2 0.05 0.04 0.08 -0.04 2.71 2.84 1izzA1 ASP 64 HB3 0.09 0.24 0.03 -0.04 2.70 3.01 1izzA1 ASN 65 H 0.05 0.01 -0.20 -0.55 8.53 7.83 1izzA1 ASN 65 HA 0.03 0.22 0.74 -0.75 4.76 4.99 1izzA1 ASN 65 HB2 0.02 0.05 0.21 -0.04 2.88 3.11 1izzA1 ASN 65 HB3 0.03 -0.01 0.10 -0.04 2.79 2.87 1izzA1 ASN 65 HD21 -0.05 0.67 0.26 -0.04 7.03 7.86 1izzA1 ASN 65 HD22 0.01 -0.05 0.12 -0.04 7.74 7.78 1izzA1 GLY 66 H 0.04 0.41 -0.63 -0.55 8.43 7.71 1izzA1 GLY 66 HA2 0.04 0.04 0.32 -0.51 4.01 3.90 1izzA1 GLY 66 HA3 0.04 0.11 0.55 -0.51 4.01 4.20 1izzA1 LYS 67 H 0.05 0.01 -0.66 -0.55 8.42 7.27 1izzA1 LYS 67 HA 0.12 0.14 0.34 -0.75 4.32 4.18 1izzA1 LYS 67 HB2 0.06 -0.15 -0.20 -0.04 1.87 1.53 1izzA1 LYS 67 HB3 0.24 0.09 0.01 -0.04 1.79 2.09 1izzA1 LYS 67 HG2 0.22 0.02 0.01 -0.04 1.46 1.67 1izzA1 LYS 67 HG3 0.06 0.02 -0.03 -0.04 1.46 1.46 1izzA1 LYS 67 HD2 -0.08 0.06 -0.04 -0.04 1.69 1.59 1izzA1 LYS 67 HD3 -0.32 -0.03 -0.03 -0.04 1.68 1.27 1izzA1 LYS 67 HE2 -0.05 -0.02 0.02 -0.04 2.99 2.90 1izzA1 LYS 67 HE3 -0.19 0.03 0.04 -0.04 2.99 2.84 1izzA1 LEU 68 H 0.19 0.64 0.34 -0.55 8.37 8.99 1izzA1 LEU 68 HA 0.15 0.23 0.86 -0.75 4.35 4.84 1izzA1 LEU 68 HB2 0.04 0.21 -0.04 -0.04 1.64 1.81 1izzA1 LEU 68 HB3 0.18 -0.14 -0.18 -0.04 1.64 1.46 1izzA1 LEU 68 HG 0.13 -0.09 -0.25 -0.04 1.64 1.39 1izzA1 LEU 68 HD13 0.06 0.04 -0.20 -0.04 0.93 0.78 1izzA1 LEU 68 HD23 -0.15 0.03 -0.10 -0.04 0.89 0.63 1izzA1 PHE 69 H 0.26 0.68 0.24 -0.55 8.34 8.97 1izzA1 PHE 69 HA 0.06 0.24 0.91 -0.75 4.62 5.07 1izzA1 PHE 69 HB2 -0.03 -0.04 0.01 -0.04 3.15 3.05 1izzA1 PHE 69 HB3 -0.02 -0.01 0.17 -0.04 3.06 3.16 1izzA1 PHE 69 HD2 -0.11 0.06 0.03 -0.04 7.28 7.22 1izzA1 PHE 69 HE2 -0.25 -0.02 0.03 -0.04 7.38 7.10 1izzA1 PHE 69 HZ -0.02 -0.08 -0.01 -0.04 7.32 7.17 1izzA1 SER 70 H 0.01 0.71 0.22 -0.55 8.46 8.85 1izzA1 SER 70 HA -0.38 0.01 0.46 -0.75 4.49 3.83 1izzA1 SER 70 HB2 -0.13 -0.08 -0.08 -0.04 3.95 3.61 1izzA1 SER 70 HB3 -0.11 0.07 -0.01 -0.04 3.93 3.83 1izzA1 THR 71 H -0.41 0.86 0.38 -0.55 8.28 8.56 1izzA1 THR 71 HA -0.06 0.16 0.98 -0.75 4.39 4.71 1izzA1 THR 71 HB -1.09 0.05 -0.19 -0.04 4.32 3.05 1izzA1 THR 71 HG23 -0.11 0.05 -0.04 -0.04 1.22 1.08 1izzA1 GLY 72 H -0.13 -0.03 0.15 -0.55 8.43 7.88 1izzA1 GLY 72 HA2 -0.19 0.15 0.29 -0.51 4.01 3.75 1izzA1 GLY 72 HA3 -0.26 0.27 0.59 -0.51 4.01 4.10 1izzA1 ASN 73 H -0.33 0.83 0.33 -0.55 8.53 8.81 1izzA1 ASN 73 HA -0.15 0.21 0.74 -0.75 4.76 4.79 1izzA1 ASN 73 HB2 -0.56 0.10 0.13 -0.04 2.88 2.51 1izzA1 ASN 73 HB3 -0.14 0.03 -0.03 -0.04 2.79 2.61 1izzA1 ASN 73 HD21 -0.16 0.01 0.05 -0.04 7.03 6.89 1izzA1 ASN 73 HD22 -0.16 0.33 0.03 -0.04 7.74 7.90 1izzA1 HIS 74 H -0.01 0.29 -0.00 -0.55 8.41 8.15 1izzA1 HIS 74 HA -0.28 0.17 0.53 -0.75 4.63 4.29 1izzA1 HIS 74 HB2 -0.14 -0.05 0.03 -0.04 3.26 3.07 1izzA1 HIS 74 HB3 -0.10 -0.14 -0.02 -0.04 3.20 2.90 1izzA1 HIS 74 HD2 -0.06 -0.00 0.07 -0.04 6.97 6.93 1izzA1 HIS 74 HE1 -0.10 0.14 0.11 -0.04 7.75 7.86 1izzA1 PRO 75 HA -0.51 0.14 0.31 -0.51 4.44 3.88 1izzA1 PRO 75 HB2 -0.38 0.05 0.01 -0.04 2.28 1.92 1izzA1 PRO 75 HB3 -0.57 0.09 -0.01 -0.04 2.02 1.48 1izzA1 PRO 75 HG2 -0.55 0.06 -0.25 -0.04 2.03 1.25 1izzA1 PRO 75 HG3 -0.65 0.02 -0.17 -0.04 2.03 1.19 1izzA1 PRO 75 HD2 -1.10 0.10 0.12 -0.04 3.68 2.76 1izzA1 PRO 75 HD3 -0.71 0.12 0.26 -0.04 3.65 3.28 1izzA1 ILE 76 H -0.12 0.26 -0.04 -0.55 8.25 7.79 1izzA1 ILE 76 HA -0.02 0.07 0.41 -0.75 4.18 3.89 1izzA1 ILE 76 HB 0.27 -0.05 0.15 -0.04 1.89 2.22 1izzA1 ILE 76 HG12 -0.02 -0.05 0.06 -0.04 1.49 1.44 1izzA1 ILE 76 HG13 -0.04 0.16 0.11 -0.04 1.21 1.41 1izzA1 ILE 76 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 1izzA1 ILE 76 HD13 0.03 0.03 0.03 -0.04 0.88 0.93 1izzA1 GLU 77 H 0.26 0.06 -0.16 -0.55 8.60 8.21 1izzA1 GLU 77 HA 0.07 0.03 0.32 -0.75 4.29 3.96 1izzA1 GLU 77 HB2 0.04 0.07 -0.04 -0.04 2.09 2.12 1izzA1 GLU 77 HB3 0.01 -0.07 0.01 -0.04 1.99 1.90 1izzA1 GLU 77 HG2 -0.14 0.03 -0.08 -0.04 2.34 2.10 1izzA1 GLU 77 HG3 -0.34 0.01 0.05 -0.04 2.34 2.03 1izzA1 THR 78 H 0.11 0.27 -0.69 -0.55 8.28 7.42 1izzA1 THR 78 HA 0.33 0.07 0.62 -0.75 4.39 4.65 1izzA1 THR 78 HB 0.17 0.10 0.08 -0.04 4.32 4.63 1izzA1 THR 78 HG23 0.34 0.00 -0.20 -0.04 1.22 1.32 1izzA1 LEU 79 H 0.04 0.77 0.19 -0.55 8.37 8.83 1izzA1 LEU 79 HA 0.24 0.12 0.46 -0.75 4.35 4.42 1izzA1 LEU 79 HB2 0.00 -0.08 0.06 -0.04 1.64 1.58 1izzA1 LEU 79 HB3 0.23 -0.02 -0.04 -0.04 1.64 1.76 1izzA1 LEU 79 HG -0.26 0.13 0.06 -0.04 1.64 1.53 1izzA1 LEU 79 HD13 -0.26 -0.01 -0.09 -0.04 0.93 0.53 1izzA1 LEU 79 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 1izzA1 LEU 80 H 0.07 0.58 0.08 -0.55 8.37 8.55 1izzA1 LEU 80 HA 0.05 0.01 0.33 -0.75 4.35 3.98 1izzA1 LEU 80 HB2 0.06 0.08 -0.08 -0.04 1.64 1.66 1izzA1 LEU 80 HB3 0.09 -0.04 -0.19 -0.04 1.64 1.46 1izzA1 LEU 80 HG 0.01 0.02 0.05 -0.04 1.64 1.69 1izzA1 LEU 80 HD13 0.02 -0.05 -0.09 -0.04 0.93 0.76 1izzA1 LEU 80 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 1izzA1 PRO 81 HA -0.06 -0.02 0.42 -0.51 4.44 4.26 1izzA1 PRO 81 HB2 -0.47 0.11 -0.04 -0.04 2.28 1.85 1izzA1 PRO 81 HB3 -0.40 0.01 -0.04 -0.04 2.02 1.55 1izzA1 PRO 81 HG2 0.20 0.15 0.04 -0.04 2.03 2.38 1izzA1 PRO 81 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 1izzA1 PRO 81 HD2 0.14 0.21 -0.48 -0.04 3.68 3.51 1izzA1 PRO 81 HD3 0.07 -0.09 -0.04 -0.04 3.65 3.56 1izzA1 LEU 82 H 0.00 0.30 -0.43 -0.55 8.37 7.69 1izzA1 LEU 82 HA -0.14 0.02 0.30 -0.75 4.35 3.78 1izzA1 LEU 82 HB2 0.15 0.11 0.12 -0.04 1.64 1.98 1izzA1 LEU 82 HB3 -0.03 -0.02 -0.09 -0.04 1.64 1.46 1izzA1 LEU 82 HG -0.18 -0.03 -0.06 -0.04 1.64 1.32 1izzA1 LEU 82 HD13 -0.66 -0.00 -0.09 -0.04 0.93 0.13 1izzA1 LEU 82 HD23 0.07 0.12 -0.03 -0.04 0.89 1.02 1izzA1 TYR 83 H 0.09 0.50 -0.21 -0.55 8.29 8.12 1izzA1 TYR 83 HA -0.81 0.02 0.37 -0.75 4.56 3.39 1izzA1 TYR 83 HB2 -0.40 0.03 0.07 -0.04 3.06 2.72 1izzA1 TYR 83 HB3 -0.20 0.01 0.08 -0.04 2.98 2.83 1izzA1 TYR 83 HD2 -1.01 0.01 -0.15 -0.04 7.15 5.96 1izzA1 TYR 83 HE2 -0.18 0.04 -0.07 -0.04 6.85 6.59 1izzA1 HIS 84 H 0.23 0.42 -0.15 -0.55 8.41 8.37 1izzA1 HIS 84 HA 0.15 0.03 0.38 -0.75 4.63 4.43 1izzA1 HIS 84 HB2 0.00 0.11 0.16 -0.04 3.26 3.50 1izzA1 HIS 84 HB3 0.05 0.06 -0.07 -0.04 3.20 3.19 1izzA1 HIS 84 HD2 0.07 0.18 -0.10 -0.04 6.97 7.07 1izzA1 HIS 84 HE1 0.06 -0.08 -0.32 -0.04 7.75 7.38 1izzA1 LEU 85 H 0.03 0.47 -0.03 -0.55 8.37 8.29 1izzA1 LEU 85 HA 0.04 -0.00 0.31 -0.75 4.35 3.94 1izzA1 LEU 85 HB2 -0.02 0.04 0.06 -0.04 1.64 1.67 1izzA1 LEU 85 HB3 0.04 0.06 -0.06 -0.04 1.64 1.64 1izzA1 LEU 85 HG -0.15 0.05 -0.01 -0.04 1.64 1.49 1izzA1 LEU 85 HD13 -0.28 -0.02 -0.16 -0.04 0.93 0.43 1izzA1 LEU 85 HD23 -0.26 -0.02 -0.18 -0.04 0.89 0.38 1izzA1 HIS 86 H 0.11 0.59 -0.23 -0.55 8.41 8.33 1izzA1 HIS 86 HA 0.13 0.22 0.31 -0.75 4.63 4.54 1izzA1 HIS 86 HB2 0.11 0.09 0.12 -0.04 3.26 3.54 1izzA1 HIS 86 HB3 -0.23 0.05 0.12 -0.04 3.20 3.10 1izzA1 HIS 86 HD2 0.33 0.00 0.03 -0.04 6.97 7.28 1izzA1 HIS 86 HE1 0.29 -0.04 -0.04 -0.04 7.75 7.91 1izzA1 ALA 87 H -0.07 0.49 -0.19 -0.55 8.40 8.08 1izzA1 ALA 87 HA -0.06 -0.03 0.40 -0.75 4.34 3.89 1izzA1 ALA 87 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1izzA1 ALA 88 H -0.10 0.55 -0.16 -0.55 8.40 8.14 1izzA1 ALA 88 HA -0.21 0.05 0.54 -0.75 4.34 3.97 1izzA1 ALA 88 HB3 -0.46 -0.03 0.07 -0.04 1.41 0.95 1izzA1 GLY 89 H -0.08 0.42 -0.67 -0.55 8.43 7.55 1izzA1 GLY 89 HA2 -0.12 0.01 0.27 -0.51 4.01 3.65 1izzA1 GLY 89 HA3 -0.16 0.15 0.67 -0.51 4.01 4.16 1izzA1 PHE 90 H 0.10 0.72 -0.03 -0.55 8.34 8.58 1izzA1 PHE 90 HA 0.11 0.23 0.89 -0.75 4.62 5.10 1izzA1 PHE 90 HB2 -0.05 -0.05 -0.03 -0.04 3.15 2.98 1izzA1 PHE 90 HB3 -0.01 -0.01 -0.12 -0.04 3.06 2.88 1izzA1 PHE 90 HD2 -0.21 0.10 -0.14 -0.04 7.28 6.99 1izzA1 PHE 90 HE2 -0.83 -0.04 -0.16 -0.04 7.38 6.31 1izzA1 PHE 90 HZ -0.58 0.04 -0.21 -0.04 7.32 6.52 1izzA1 GLU 91 H 0.21 0.27 0.09 -0.55 8.60 8.63 1izzA1 GLU 91 HA 0.35 0.07 0.53 -0.75 4.29 4.49 1izzA1 PHE 92 H 0.05 0.21 0.20 -0.55 8.34 8.24 1izzA1 PHE 92 HA 0.13 0.08 0.81 -0.75 4.62 4.89 1izzA1 PHE 92 HB2 0.11 0.20 0.10 -0.04 3.15 3.53 1izzA1 PHE 92 HB3 0.14 0.02 -0.20 -0.04 3.06 2.98 1izzA1 PHE 92 HD2 0.09 0.04 -0.20 -0.04 7.28 7.17 1izzA1 PHE 92 HE2 -0.30 -0.02 -0.09 -0.04 7.38 6.93 1izzA1 PHE 92 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.17 1izzA1 GLU 93 H 0.23 0.59 0.28 -0.55 8.60 9.17 1izzA1 GLU 93 HA -0.11 0.15 0.87 -0.75 4.29 4.45 1izzA1 GLU 93 HB2 0.20 0.01 0.01 -0.04 2.09 2.27 1izzA1 GLU 93 HB3 0.06 -0.03 -0.05 -0.04 1.99 1.93 1izzA1 GLU 93 HG2 -0.03 0.02 0.06 -0.04 2.34 2.35 1izzA1 GLU 93 HG3 -0.00 0.03 -0.16 -0.04 2.34 2.17 1izzA1 VAL 94 H -0.09 0.24 0.21 -0.55 8.24 8.05 1izzA1 VAL 94 HA 0.02 0.17 1.21 -0.75 4.13 4.77 1izzA1 VAL 94 HB -0.20 0.27 0.06 -0.04 2.12 2.21 1izzA1 VAL 94 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.70 1izzA1 VAL 94 HG23 -0.55 -0.03 -0.25 -0.04 0.95 0.09 1izzA1 ALA 95 H -0.02 0.90 0.44 -0.55 8.40 9.18 1izzA1 ALA 95 HA -0.03 0.22 0.89 -0.75 4.34 4.66 1izzA1 ALA 95 HB3 -0.05 -0.03 -0.05 -0.04 1.41 1.23 1izzA1 THR 96 H -0.03 0.54 0.28 -0.55 8.28 8.52 1izzA1 THR 96 HA -0.03 0.22 0.74 -0.75 4.39 4.56 1izzA1 THR 96 HB -0.02 0.15 -0.25 -0.04 4.32 4.16 1izzA1 THR 96 HG23 -0.02 0.17 -0.13 -0.04 1.22 1.21 1izzA1 ILE 97 H -0.02 0.25 0.17 -0.55 8.25 8.09 1izzA1 ILE 97 HA -0.02 -0.00 0.49 -0.75 4.18 3.90 1izzA1 ILE 97 HB -0.01 -0.02 0.14 -0.04 1.89 1.96 1izzA1 ILE 97 HG12 -0.01 -0.04 -0.01 -0.04 1.49 1.39 1izzA1 ILE 97 HG13 -0.02 0.07 0.07 -0.04 1.21 1.29 1izzA1 ILE 97 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.79 1izzA1 ILE 97 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 1izzA1 SER 98 H -0.01 0.06 0.01 -0.55 8.46 7.97 1izzA1 SER 98 HA -0.01 0.17 0.60 -0.75 4.49 4.51 1izzA1 SER 98 HB2 -0.00 0.09 0.07 -0.04 3.95 4.07 1izzA1 SER 98 HB3 -0.00 0.00 0.09 -0.04 3.93 3.98 1izzA1 GLY 99 H -0.01 0.02 -0.23 -0.55 8.43 7.66 1izzA1 GLY 99 HA2 -0.01 0.17 0.12 -0.51 4.01 3.77 1izzA1 GLY 99 HA3 -0.01 0.15 0.70 -0.51 4.01 4.34 1izzA1 LEU 100 H -0.01 -0.19 -0.30 -0.55 8.37 7.33 1izzA1 LEU 100 HA 0.00 0.08 0.39 -0.75 4.35 4.07 1izzA1 LEU 100 HB2 -0.00 -0.09 0.08 -0.04 1.64 1.58 1izzA1 LEU 100 HB3 0.01 0.08 0.10 -0.04 1.64 1.78 1izzA1 LEU 100 HG 0.00 -0.10 -0.03 -0.04 1.64 1.48 1izzA1 LEU 100 HD13 0.01 0.00 0.03 -0.04 0.93 0.94 1izzA1 LEU 100 HD23 0.01 0.02 -0.03 -0.04 0.89 0.84 1izzA1 MET 101 H 0.02 0.01 0.17 -0.55 8.47 8.11 1izzA1 MET 101 HA 0.03 0.21 0.35 -0.75 4.52 4.36 1izzA1 MET 101 HB2 0.07 0.03 0.21 -0.04 2.15 2.42 1izzA1 MET 101 HB3 0.04 0.06 0.24 -0.04 2.03 2.33 1izzA1 MET 101 HG2 0.04 -0.11 0.04 -0.04 2.63 2.56 1izzA1 MET 101 HG3 0.04 0.03 -0.36 -0.04 2.56 2.23 1izzA1 MET 101 HE3 0.04 0.00 0.04 -0.04 2.10 2.15 1izzA1 THR 102 H 0.07 0.61 0.24 -0.55 8.28 8.65 1izzA1 THR 102 HA -0.09 0.17 0.47 -0.75 4.39 4.19 1izzA1 THR 102 HB 0.11 -0.04 0.05 -0.04 4.32 4.40 1izzA1 THR 102 HG23 -0.54 -0.05 -0.18 -0.04 1.22 0.40 1izzA1 LYS 103 H -0.23 0.59 0.26 -0.55 8.42 8.49 1izzA1 LYS 103 HA -0.12 0.15 0.83 -0.75 4.32 4.43 1izzA1 LYS 103 HB2 -0.19 -0.09 -0.19 -0.04 1.87 1.36 1izzA1 LYS 103 HB3 -0.15 0.03 -0.09 -0.04 1.79 1.53 1izzA1 LYS 103 HG2 -0.08 0.16 -0.33 -0.04 1.46 1.17 1izzA1 LYS 103 HG3 -0.07 -0.23 -0.45 -0.04 1.46 0.68 1izzA1 LYS 103 HD2 0.00 -0.07 -0.11 -0.04 1.69 1.47 1izzA1 LYS 103 HD3 -0.00 0.16 -0.49 -0.04 1.68 1.30 1izzA1 LYS 103 HE2 0.03 -0.13 -0.07 -0.04 2.99 2.77 1izzA1 LYS 103 HE3 0.04 -0.03 -0.09 -0.04 2.99 2.86 1izzA1 PHE 104 H -0.31 0.22 0.15 -0.55 8.34 7.85 1izzA1 PHE 104 HA -0.45 0.21 0.94 -0.75 4.62 4.57 1izzA1 PHE 104 HB2 -1.55 0.01 -0.02 -0.04 3.15 1.55 1izzA1 PHE 104 HB3 -0.99 -0.06 -0.17 -0.04 3.06 1.79 1izzA1 PHE 104 HD2 -0.30 0.04 -0.30 -0.04 7.28 6.69 1izzA1 PHE 104 HE2 -0.19 0.02 -0.17 -0.04 7.38 7.00 1izzA1 PHE 104 HZ -1.28 0.05 -0.15 -0.04 7.32 5.90 1izzA1 GLU 105 H -0.47 0.68 0.08 -0.55 8.60 8.35 1izzA1 GLU 105 HA -0.83 0.26 0.55 -0.75 4.29 3.52 1izzA1 GLU 105 HB2 -0.98 -0.08 0.12 -0.04 2.09 1.11 1izzA1 GLU 105 HB3 -2.67 -0.01 0.10 -0.04 1.99 -0.63 1izzA1 GLU 105 HG2 -0.39 0.10 -0.14 -0.04 2.34 1.87 1izzA1 GLU 105 HG3 -0.40 -0.00 -0.67 -0.04 2.34 1.23 1izzA1 TYR 106 H -0.46 0.48 -0.15 -0.55 8.29 7.61 1izzA1 TYR 106 HA -0.40 0.00 0.31 -0.75 4.56 3.71 1izzA1 TYR 106 HB2 -0.17 0.06 0.06 -0.04 3.06 2.96 1izzA1 TYR 106 HB3 -0.18 0.04 0.10 -0.04 2.98 2.89 1izzA1 TYR 106 HD2 -0.22 0.00 0.02 -0.04 7.15 6.91 1izzA1 TYR 106 HE2 -0.27 0.03 -0.01 -0.04 6.85 6.55 1izzA1 TRP 107 H -0.92 0.08 -0.64 -0.55 7.97 5.93 1izzA1 TRP 107 HA -0.13 0.18 0.58 -0.75 4.62 4.49 1izzA1 TRP 107 HB2 -0.11 0.05 0.10 -0.04 3.23 3.22 1izzA1 TRP 107 HB3 -0.29 0.02 0.06 -0.04 3.23 2.99 1izzA1 TRP 107 HD1 -0.20 -0.01 0.02 -0.04 7.22 6.99 1izzA1 TRP 107 HE1 -0.05 0.39 0.14 -0.04 10.20 10.65 1izzA1 TRP 107 HE3 -0.03 0.05 -0.39 -0.04 7.59 7.19 1izzA1 TRP 107 HZ2 -0.25 0.01 0.11 -0.04 7.44 7.26 1izzA1 TRP 107 HZ3 0.17 -0.02 -0.04 -0.04 7.13 7.20 1izzA1 TRP 107 HH2 0.23 -0.12 0.03 -0.04 7.19 7.29 1izzA1 ALA 108 H -0.48 0.39 -0.20 -0.55 8.40 7.57 1izzA1 ALA 108 HA 0.06 0.22 0.83 -0.75 4.34 4.70 1izzA1 ALA 108 HB3 -0.45 -0.02 0.11 -0.04 1.41 1.01 1izzA1 MET 109 H -0.22 0.17 -0.26 -0.55 8.47 7.61 1izzA1 MET 109 HA -0.29 -0.04 0.45 -0.75 4.52 3.89 1izzA1 MET 109 HB2 -0.24 -0.11 0.07 -0.04 2.15 1.83 1izzA1 MET 109 HB3 -0.12 0.21 0.16 -0.04 2.03 2.24 1izzA1 MET 109 HG2 -0.20 0.00 -0.08 -0.04 2.63 2.32 1izzA1 MET 109 HG3 -0.17 0.01 -0.42 -0.04 2.56 1.93 1izzA1 MET 109 HE3 -1.27 0.00 -0.07 -0.04 2.10 0.72 1izzA1 PRO 110 HA -0.05 0.28 0.58 -0.51 4.44 4.74 1izzA1 PRO 110 HB2 -0.05 -0.01 -0.02 -0.04 2.28 2.16 1izzA1 PRO 110 HB3 -0.05 0.10 -0.19 -0.04 2.02 1.84 1izzA1 PRO 110 HG2 -0.09 -0.07 0.10 -0.04 2.03 1.93 1izzA1 PRO 110 HG3 -0.08 -0.11 0.02 -0.04 2.03 1.81 1izzA1 PRO 110 HD2 -0.21 -0.00 0.09 -0.04 3.68 3.52 1izzA1 PRO 110 HD3 -0.15 0.12 0.22 -0.04 3.65 3.80 1izzA1 GLN 111 H -0.05 0.33 0.19 -0.55 8.47 8.39 1izzA1 GLN 111 HA -0.04 -0.04 0.50 -0.75 4.36 4.03 1izzA1 GLN 111 HB2 -0.03 0.06 0.11 -0.04 2.15 2.25 1izzA1 GLN 111 HB3 -0.03 -0.04 0.05 -0.04 2.02 1.96 1izzA1 GLN 111 HG2 -0.04 0.00 0.03 -0.04 2.40 2.35 1izzA1 GLN 111 HG3 -0.05 -0.04 0.03 -0.04 2.39 2.29 1izzA1 GLN 111 HE21 -0.06 0.09 0.06 -0.04 6.97 7.03 1izzA1 GLN 111 HE22 -0.04 -0.03 0.05 -0.04 7.69 7.62 1izzA1 LYS 112 H -0.01 0.08 0.14 -0.55 8.42 8.07 1izzA1 LYS 112 HA -0.01 -0.02 0.30 -0.75 4.32 3.83 1izzA1 ASP 113 H -0.02 0.12 -0.17 -0.55 8.40 7.79 1izzA1 ASP 113 HA -0.02 0.20 1.01 -0.75 4.63 5.06 1izzA1 ASP 113 HB2 -0.04 0.29 0.08 -0.04 2.71 3.00 1izzA1 ASP 113 HB3 -0.04 -0.04 0.27 -0.04 2.70 2.85 1izzA1 GLU 114 H -0.01 0.28 0.03 -0.55 8.60 8.35 1izzA1 GLU 114 HA 0.01 0.07 0.30 -0.75 4.29 3.91 1izzA1 GLU 114 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.11 1izzA1 GLU 114 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 1izzA1 GLU 114 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1izzA1 GLU 114 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1izzA1 LYS 115 H -0.05 -0.11 -0.53 -0.55 8.42 7.18 1izzA1 LYS 115 HA 0.04 0.31 1.04 -0.75 4.32 4.96 1izzA1 LYS 115 HB2 -0.21 -0.13 0.08 -0.04 1.87 1.57 1izzA1 LYS 115 HB3 -0.36 0.06 -0.05 -0.04 1.79 1.41 1izzA1 LYS 115 HG2 0.03 0.10 -0.07 -0.04 1.46 1.48 1izzA1 LYS 115 HG3 -0.03 -0.08 -0.21 -0.04 1.46 1.10 1izzA1 LYS 115 HD2 -0.14 -0.04 -0.04 -0.04 1.69 1.43 1izzA1 LYS 115 HD3 -0.06 0.04 -0.05 -0.04 1.68 1.58 1izzA1 LYS 115 HE2 0.02 0.03 -0.05 -0.04 2.99 2.96 1izzA1 LYS 115 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1izzA1 VAL 116 H -0.13 -0.00 0.07 -0.55 8.24 7.63 1izzA1 VAL 116 HA -0.01 0.10 0.35 -0.75 4.13 3.82 1izzA1 VAL 116 HB -0.06 0.07 0.14 -0.04 2.12 2.23 1izzA1 VAL 116 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.78 1izzA1 VAL 116 HG23 -0.19 -0.02 0.05 -0.04 0.95 0.75 1izzA1 MET 117 H 0.01 0.32 0.00 -0.55 8.47 8.26 1izzA1 MET 117 HA 0.06 0.00 0.35 -0.75 4.52 4.18 1izzA1 MET 117 HB2 0.02 0.23 0.15 -0.04 2.15 2.51 1izzA1 MET 117 HB3 0.05 0.00 -0.07 -0.04 2.03 1.96 1izzA1 MET 117 HG2 -0.03 0.29 0.06 -0.04 2.63 2.91 1izzA1 MET 117 HG3 -0.01 -0.17 0.11 -0.04 2.56 2.44 1izzA1 MET 117 HE3 0.02 0.00 -0.03 -0.04 2.10 2.06 1izzA1 PRO 118 HA 0.10 0.01 0.38 -0.51 4.44 4.42 1izzA1 PRO 118 HB2 0.16 0.11 0.02 -0.04 2.28 2.54 1izzA1 PRO 118 HB3 0.10 0.01 0.04 -0.04 2.02 2.13 1izzA1 PRO 118 HG2 0.07 0.37 -0.01 -0.04 2.03 2.41 1izzA1 PRO 118 HG3 0.06 -0.05 -0.02 -0.04 2.03 1.99 1izzA1 PRO 118 HD2 0.09 0.15 -0.67 -0.04 3.68 3.21 1izzA1 PRO 118 HD3 0.05 0.13 -0.04 -0.04 3.65 3.75 1izzA1 PHE 119 H 0.32 0.52 -0.25 -0.55 8.34 8.38 1izzA1 PHE 119 HA 0.20 0.02 0.32 -0.75 4.62 4.41 1izzA1 PHE 119 HB2 0.31 0.07 0.08 -0.04 3.15 3.56 1izzA1 PHE 119 HB3 0.15 0.15 0.15 -0.04 3.06 3.47 1izzA1 PHE 119 HD2 0.06 -0.03 -0.04 -0.04 7.28 7.23 1izzA1 PHE 119 HE2 -0.52 0.03 -0.07 -0.04 7.38 6.78 1izzA1 PHE 119 HZ -0.21 0.07 -0.25 -0.04 7.32 6.89 1izzA1 PHE 120 H 0.30 0.50 -0.23 -0.55 8.34 8.36 1izzA1 PHE 120 HA -0.18 0.00 0.36 -0.75 4.62 4.05 1izzA1 PHE 120 HB2 -0.11 -0.03 0.06 -0.04 3.15 3.03 1izzA1 PHE 120 HB3 -0.05 0.16 0.19 -0.04 3.06 3.32 1izzA1 PHE 120 HD2 -0.25 0.02 -0.08 -0.04 7.28 6.93 1izzA1 PHE 120 HE2 -0.25 0.00 -0.09 -0.04 7.38 7.01 1izzA1 PHE 120 HZ 0.19 0.02 -0.08 -0.04 7.32 7.41 1izzA1 GLU 121 H 0.12 0.53 0.02 -0.55 8.60 8.72 1izzA1 GLU 121 HA -0.21 -0.04 0.35 -0.75 4.29 3.64 1izzA1 GLU 121 HB2 0.03 0.13 0.12 -0.04 2.09 2.33 1izzA1 GLU 121 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.93 1izzA1 GLU 121 HG2 0.14 0.15 0.05 -0.04 2.34 2.64 1izzA1 GLU 121 HG3 0.05 -0.05 -0.03 -0.04 2.34 2.28 1izzA1 GLN 122 H 0.01 0.49 -0.40 -0.55 8.47 8.02 1izzA1 GLN 122 HA -0.09 0.08 0.64 -0.75 4.36 4.23 1izzA1 GLN 122 HB2 0.10 0.09 0.06 -0.04 2.15 2.36 1izzA1 GLN 122 HB3 -0.10 -0.04 0.04 -0.04 2.02 1.88 1izzA1 GLN 122 HG2 0.02 -0.07 -0.03 -0.04 2.40 2.27 1izzA1 GLN 122 HG3 0.06 0.28 0.04 -0.04 2.39 2.73 1izzA1 GLN 122 HE21 0.13 -0.01 -0.09 -0.04 6.97 6.96 1izzA1 GLN 122 HE22 0.09 -0.05 -0.07 -0.04 7.69 7.62 1izzA1 HIS 123 H -0.02 0.54 0.05 -0.55 8.41 8.43 1izzA1 HIS 123 HA -0.11 0.15 0.86 -0.75 4.63 4.78 1izzA1 HIS 123 HB2 -0.23 0.10 0.09 -0.04 3.26 3.18 1izzA1 HIS 123 HB3 -0.04 -0.07 0.16 -0.04 3.20 3.20 1izzA1 HIS 123 HD2 -0.16 -0.01 0.04 -0.04 6.97 6.80 1izzA1 HIS 123 HE1 0.11 -0.01 -0.04 -0.04 7.75 7.76 1izzA1 LYS 124 H -0.19 0.29 -0.43 -0.55 8.42 7.54 1izzA1 LYS 124 HA -0.22 -0.03 0.31 -0.75 4.32 3.63 1izzA1 LYS 124 HB2 -0.57 0.13 0.05 -0.04 1.87 1.43 1izzA1 LYS 124 HB3 -0.20 0.06 0.03 -0.04 1.79 1.64 1izzA1 LYS 124 HG2 -0.09 -0.08 -0.20 -0.04 1.46 1.04 1izzA1 LYS 124 HG3 -0.49 -0.05 -0.04 -0.04 1.46 0.83 1izzA1 LYS 124 HD2 -0.10 0.03 -0.05 -0.04 1.69 1.54 1izzA1 LYS 124 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.51 1izzA1 LYS 124 HE2 -0.19 -0.06 -0.06 -0.04 2.99 2.64 1izzA1 LYS 124 HE3 -0.19 0.11 0.05 -0.04 2.99 2.92 1izzA1 SER 125 H -0.09 0.23 -0.34 -0.55 8.46 7.72 1izzA1 SER 125 HA -0.03 0.00 0.32 -0.75 4.49 4.04 1izzA1 SER 125 HB2 -0.07 0.03 0.07 -0.04 3.95 3.93 1izzA1 SER 125 HB3 -0.09 0.04 0.00 -0.04 3.93 3.84 1izzA1 LEU 126 H -0.08 0.37 -0.25 -0.55 8.37 7.86 1izzA1 LEU 126 HA -0.15 0.07 0.36 -0.75 4.35 3.88 1izzA1 LEU 126 HB2 -0.31 0.14 0.09 -0.04 1.64 1.51 1izzA1 LEU 126 HB3 -0.39 -0.11 0.02 -0.04 1.64 1.12 1izzA1 LEU 126 HG -0.22 -0.05 0.10 -0.04 1.64 1.43 1izzA1 LEU 126 HD13 -0.81 0.03 0.08 -0.04 0.93 0.19 1izzA1 LEU 126 HD23 -0.20 -0.02 0.09 -0.04 0.89 0.71 1izzA1 PHE 127 H 0.13 0.34 -0.27 -0.55 8.34 7.99 1izzA1 PHE 127 HA 0.09 0.04 0.51 -0.75 4.62 4.51 1izzA1 PHE 127 HB2 0.16 0.16 0.12 -0.04 3.15 3.55 1izzA1 PHE 127 HB3 0.29 -0.08 -0.02 -0.04 3.06 3.21 1izzA1 PHE 127 HD2 0.12 0.04 -0.10 -0.04 7.28 7.30 1izzA1 PHE 127 HE2 0.27 -0.01 -0.13 -0.04 7.38 7.47 1izzA1 PHE 127 HZ 0.21 0.02 -0.15 -0.04 7.32 7.35 1izzA1 ARG 128 H 0.11 0.47 -0.00 -0.55 8.46 8.50 1izzA1 ARG 128 HA 0.11 -0.01 0.59 -0.75 4.34 4.28 1izzA1 ARG 128 HB2 0.03 0.03 0.06 -0.04 1.90 1.98 1izzA1 ARG 128 HB3 0.04 -0.03 0.01 -0.04 1.80 1.77 1izzA1 ARG 128 HG2 0.11 -0.02 -0.00 -0.04 1.67 1.72 1izzA1 ARG 128 HG3 0.06 0.01 -0.09 -0.04 1.67 1.62 1izzA1 ARG 128 HD2 0.01 0.01 -0.04 -0.04 3.22 3.15 1izzA1 ARG 128 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.20 1izzA1 ASN 129 H 0.00 0.47 -0.31 -0.55 8.53 8.15 1izzA1 ASN 129 HA -0.00 0.18 0.83 -0.75 4.76 5.02 1izzA1 ASN 129 HB2 -0.03 -0.00 0.16 -0.04 2.88 2.97 1izzA1 ASN 129 HB3 -0.02 -0.03 0.11 -0.04 2.79 2.81 1izzA1 ASN 129 HD21 -0.01 -0.08 -0.07 -0.04 7.03 6.83 1izzA1 ASN 129 HD22 -0.02 0.12 0.02 -0.04 7.74 7.81 1izzA1 PRO 130 HA -0.06 0.08 0.62 -0.51 4.44 4.58 1izzA1 PRO 130 HB2 -0.03 -0.10 -0.21 -0.04 2.28 1.89 1izzA1 PRO 130 HB3 -0.04 -0.03 -0.07 -0.04 2.02 1.84 1izzA1 PRO 130 HG2 -0.01 0.02 -0.22 -0.04 2.03 1.78 1izzA1 PRO 130 HG3 -0.00 -0.01 -0.19 -0.04 2.03 1.79 1izzA1 PRO 130 HD2 0.00 0.15 -0.23 -0.04 3.68 3.57 1izzA1 PRO 130 HD3 0.02 0.20 -0.40 -0.04 3.65 3.42 1izzA1 LYS 131 H -0.04 0.42 0.38 -0.55 8.42 8.63 1izzA1 LYS 131 HA -0.02 0.13 0.55 -0.75 4.32 4.22 1izzA1 LYS 131 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.81 1izzA1 LYS 131 HB3 -0.02 -0.10 0.09 -0.04 1.79 1.72 1izzA1 LYS 131 HG2 -0.02 0.00 0.03 -0.04 1.46 1.43 1izzA1 LYS 131 HG3 -0.03 0.08 0.05 -0.04 1.46 1.52 1izzA1 LYS 131 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1izzA1 LYS 131 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 1izzA1 LYS 131 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 1izzA1 LYS 131 HE3 0.00 -0.05 -0.05 -0.04 2.99 2.86 1izzA1 LYS 132 H -0.02 0.16 0.14 -0.55 8.42 8.14 1izzA1 LYS 132 HA -0.02 0.28 0.85 -0.75 4.32 4.67 1izzA1 LYS 132 HB2 -0.02 0.14 0.02 -0.04 1.87 1.97 1izzA1 LYS 132 HB3 -0.02 -0.10 0.18 -0.04 1.79 1.81 1izzA1 LYS 132 HG2 -0.02 -0.28 -0.09 -0.04 1.46 1.03 1izzA1 LYS 132 HG3 -0.02 0.17 -0.18 -0.04 1.46 1.39 1izzA1 LYS 132 HD2 -0.01 0.17 -0.02 -0.04 1.69 1.80 1izzA1 LYS 132 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1izzA1 LYS 132 HE2 -0.01 0.10 0.07 -0.04 2.99 3.11 1izzA1 LYS 132 HE3 -0.01 0.01 0.03 -0.04 2.99 2.99 1izzA1 LEU 133 H -0.03 0.67 0.17 -0.55 8.37 8.63 1izzA1 LEU 133 HA -0.06 0.03 0.25 -0.75 4.35 3.82 1izzA1 LEU 133 HB2 -0.04 0.05 -0.15 -0.04 1.64 1.47 1izzA1 LEU 133 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.53 1izzA1 LEU 133 HG -0.04 0.03 -0.20 -0.04 1.64 1.39 1izzA1 LEU 133 HD13 -0.08 0.01 -0.08 -0.04 0.93 0.74 1izzA1 LEU 133 HD23 -0.02 -0.02 -0.29 -0.04 0.89 0.53 1izzA1 ALA 134 H -0.02 0.19 -0.18 -0.55 8.40 7.84 1izzA1 ALA 134 HA -0.02 0.03 0.36 -0.75 4.34 3.95 1izzA1 ALA 134 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43 1izzA1 ASP 135 H -0.03 0.32 -0.21 -0.55 8.40 7.93 1izzA1 ASP 135 HA -0.02 0.08 0.47 -0.75 4.63 4.41 1izzA1 ASP 135 HB2 -0.03 0.04 0.16 -0.04 2.71 2.84 1izzA1 ASP 135 HB3 -0.02 0.02 0.01 -0.04 2.70 2.67 1izzA1 VAL 136 H -0.05 0.35 -0.09 -0.55 8.24 7.90 1izzA1 VAL 136 HA -0.05 0.04 0.33 -0.75 4.13 3.69 1izzA1 VAL 136 HB -0.10 0.06 0.13 -0.04 2.12 2.17 1izzA1 VAL 136 HG13 -0.23 -0.00 -0.19 -0.04 0.97 0.51 1izzA1 VAL 136 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.72 1izzA1 VAL 137 H -0.08 0.80 -0.03 -0.55 8.24 8.38 1izzA1 VAL 137 HA -0.16 -0.02 0.34 -0.75 4.13 3.54 1izzA1 VAL 137 HB -0.04 0.09 0.10 -0.04 2.12 2.23 1izzA1 VAL 137 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1izzA1 VAL 137 HG23 -0.05 0.00 0.03 -0.04 0.95 0.89 1izzA1 ALA 138 H -0.05 0.33 -0.44 -0.55 8.40 7.69 1izzA1 ALA 138 HA -0.02 -0.00 0.36 -0.75 4.34 3.92 1izzA1 ALA 138 HB3 -0.02 0.01 0.16 -0.04 1.41 1.52 1izzA1 SER 139 H -0.08 0.38 -0.58 -0.55 8.46 7.63 1izzA1 SER 139 HA -0.03 0.16 0.96 -0.75 4.49 4.82 1izzA1 SER 139 HB2 -0.04 -0.10 0.04 -0.04 3.95 3.82 1izzA1 SER 139 HB3 -0.04 -0.03 -0.06 -0.04 3.93 3.77 1izzA1 LEU 140 H -0.19 0.22 0.05 -0.55 8.37 7.91 1izzA1 LEU 140 HA -0.31 -0.09 0.40 -0.75 4.35 3.59 1izzA1 LEU 140 HB2 -0.39 0.15 0.17 -0.04 1.64 1.52 1izzA1 LEU 140 HB3 -1.04 0.00 -0.06 -0.04 1.64 0.50 1izzA1 LEU 140 HG -2.43 -0.02 -0.02 -0.04 1.64 -0.86 1izzA1 LEU 140 HD13 -0.41 0.07 -0.07 -0.04 0.93 0.48 1izzA1 LEU 140 HD23 -0.56 -0.02 -0.05 -0.04 0.89 0.22 1izzA1 ASN 141 H 0.15 0.17 0.27 -0.55 8.53 8.57 1izzA1 ASN 141 HA 0.26 0.14 0.45 -0.75 4.76 4.86 1izzA1 ASN 141 HB2 0.11 -0.13 0.18 -0.04 2.88 3.00 1izzA1 ASN 141 HB3 0.08 0.27 -0.06 -0.04 2.79 3.03 1izzA1 ASN 141 HD21 0.04 -0.01 -0.07 -0.04 7.03 6.94 1izzA1 ASN 141 HD22 0.04 0.03 -0.04 -0.04 7.74 7.74 1izzA1 ALA 142 H 0.16 0.17 0.15 -0.55 8.40 8.33 1izzA1 ALA 142 HA 0.15 0.13 0.39 -0.75 4.34 4.25 1izzA1 ALA 142 HB3 0.08 0.01 0.12 -0.04 1.41 1.58 1izzA1 ASP 143 H 0.15 -0.02 -0.49 -0.55 8.40 7.50 1izzA1 ASP 143 HA 0.16 0.35 1.07 -0.75 4.63 5.46 1izzA1 ASP 143 HB2 0.08 -0.03 0.01 -0.04 2.71 2.72 1izzA1 ASP 143 HB3 0.09 0.01 0.14 -0.04 2.70 2.89 1izzA1 SER 144 H 0.34 0.50 -0.06 -0.55 8.46 8.69 1izzA1 SER 144 HA -0.02 0.04 0.44 -0.75 4.49 4.20 1izzA1 SER 144 HB2 0.39 0.09 0.13 -0.04 3.95 4.52 1izzA1 SER 144 HB3 -0.10 -0.00 -0.03 -0.04 3.93 3.76 1izzA1 GLU 145 H -0.25 0.13 0.09 -0.55 8.60 8.03 1izzA1 GLU 145 HA -0.79 0.19 0.70 -0.75 4.29 3.63 1izzA1 TYR 146 H 0.11 0.30 -0.17 -0.55 8.29 7.98 1izzA1 TYR 146 HA 0.05 0.29 1.19 -0.75 4.56 5.34 1izzA1 TYR 146 HB2 0.31 -0.01 -0.04 -0.04 3.06 3.28 1izzA1 TYR 146 HB3 0.26 0.04 -0.06 -0.04 2.98 3.17 1izzA1 TYR 146 HD2 -0.24 0.09 -0.09 -0.04 7.15 6.87 1izzA1 TYR 146 HE2 -0.13 -0.02 -0.13 -0.04 6.85 6.53 1izzA1 ALA 147 H 0.52 0.13 0.07 -0.55 8.40 8.57 1izzA1 ALA 147 HA 0.47 0.07 0.42 -0.75 4.34 4.55 1izzA1 ALA 147 HB3 0.24 0.09 -0.06 -0.04 1.41 1.64 1izzA1 ALA 148 H 0.27 0.67 -0.38 -0.55 8.40 8.41 1izzA1 ALA 148 HA 0.25 0.26 0.77 -0.75 4.34 4.87 1izzA1 ALA 148 HB3 0.04 -0.00 -0.14 -0.04 1.41 1.27 1izzA1 ILE 149 H 0.20 0.68 0.26 -0.55 8.25 8.84 1izzA1 ILE 149 HA 0.13 0.25 0.97 -0.75 4.18 4.78 1izzA1 ILE 149 HB 0.16 0.03 0.16 -0.04 1.89 2.19 1izzA1 ILE 149 HG12 0.08 0.01 -0.08 -0.04 1.49 1.46 1izzA1 ILE 149 HG13 0.27 0.00 -0.22 -0.04 1.21 1.22 1izzA1 ILE 149 HG23 0.10 -0.02 -0.20 -0.04 0.93 0.76 1izzA1 ILE 149 HD13 0.18 -0.01 -0.19 -0.04 0.88 0.82 1izzA1 PHE 150 H 0.21 0.77 0.35 -0.55 8.34 9.12 1izzA1 PHE 150 HA 0.06 0.27 1.04 -0.75 4.62 5.24 1izzA1 PHE 150 HB2 0.03 0.00 -0.18 -0.04 3.15 2.96 1izzA1 PHE 150 HB3 0.04 0.01 0.03 -0.04 3.06 3.10 1izzA1 PHE 150 HD2 0.04 0.08 -0.14 -0.04 7.28 7.22 1izzA1 PHE 150 HE2 0.03 -0.00 -0.11 -0.04 7.38 7.26 1izzA1 PHE 150 HZ 0.02 0.21 0.04 -0.04 7.32 7.55 1izzA1 VAL 151 H -0.13 0.63 0.23 -0.55 8.24 8.42 1izzA1 VAL 151 HA -0.26 0.31 1.08 -0.75 4.13 4.50 1izzA1 VAL 151 HB -0.16 -0.10 0.17 -0.04 2.12 1.99 1izzA1 VAL 151 HG13 -0.17 0.04 0.06 -0.04 0.97 0.86 1izzA1 VAL 151 HG23 0.00 0.01 -0.15 -0.04 0.95 0.76 1izzA1 PRO 152 HA -0.54 -0.04 0.40 -0.51 4.44 3.75 1izzA1 PRO 152 HB2 -0.11 -0.06 -0.09 -0.04 2.28 1.99 1izzA1 PRO 152 HB3 -0.23 0.10 0.01 -0.04 2.02 1.86 1izzA1 PRO 152 HG2 -0.19 -0.01 0.08 -0.04 2.03 1.86 1izzA1 PRO 152 HG3 -0.07 0.04 -0.02 -0.04 2.03 1.94 1izzA1 PRO 152 HD2 -0.32 0.38 0.19 -0.04 3.68 3.89 1izzA1 PRO 152 HD3 -0.83 0.12 -0.13 -0.04 3.65 2.77 1izzA1 GLY 153 H -0.10 0.01 0.03 -0.55 8.43 7.82 1izzA1 GLY 153 HA2 -0.15 0.15 0.56 -0.51 4.01 4.06 1izzA1 GLY 153 HA3 -0.11 -0.18 0.30 -0.51 4.01 3.50 1izzA1 GLY 154 H -0.12 -0.09 0.20 -0.55 8.43 7.87 1izzA1 GLY 154 HA2 -0.08 0.03 0.48 -0.51 4.01 3.93 1izzA1 GLY 154 HA3 -0.08 0.24 0.96 -0.51 4.01 4.62 1izzA1 HIS 155 H -0.03 0.21 0.21 -0.55 8.41 8.26 1izzA1 HIS 155 HA -0.48 0.05 0.44 -0.75 4.63 3.89 1izzA1 HIS 155 HB2 0.14 0.02 0.15 -0.04 3.26 3.53 1izzA1 HIS 155 HB3 0.02 0.08 0.07 -0.04 3.20 3.33 1izzA1 HIS 155 HD2 -0.54 0.01 0.07 -0.04 6.97 6.46 1izzA1 HIS 155 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 1izzA1 GLY 156 H -0.07 0.43 -0.32 -0.55 8.43 7.92 1izzA1 GLY 156 HA2 -0.06 0.11 0.31 -0.51 4.01 3.85 1izzA1 GLY 156 HA3 -0.12 -0.01 0.15 -0.51 4.01 3.51 1izzA1 ALA 157 H -0.13 0.44 -0.52 -0.55 8.40 7.63 1izzA1 ALA 157 HA -0.09 0.08 0.37 -0.75 4.34 3.95 1izzA1 ALA 157 HB3 -0.16 0.04 -0.08 -0.04 1.41 1.16 1izzA1 LEU 158 H -0.08 0.50 -0.37 -0.55 8.37 7.88 1izzA1 LEU 158 HA 0.06 0.06 0.42 -0.75 4.35 4.14 1izzA1 LEU 158 HB2 -0.05 0.29 0.16 -0.04 1.64 2.00 1izzA1 LEU 158 HB3 0.07 -0.02 -0.02 -0.04 1.64 1.62 1izzA1 LEU 158 HG -0.46 -0.04 0.04 -0.04 1.64 1.13 1izzA1 LEU 158 HD13 -0.32 -0.02 -0.04 -0.04 0.93 0.50 1izzA1 LEU 158 HD23 -0.20 -0.03 0.07 -0.04 0.89 0.69 1izzA1 ILE 159 H 0.02 0.32 -0.35 -0.55 8.25 7.70 1izzA1 ILE 159 HA 0.11 0.08 0.63 -0.75 4.18 4.24 1izzA1 ILE 159 HB 0.01 0.06 0.14 -0.04 1.89 2.05 1izzA1 ILE 159 HG12 0.08 0.02 -0.09 -0.04 1.49 1.46 1izzA1 ILE 159 HG13 0.03 -0.06 -0.04 -0.04 1.21 1.11 1izzA1 ILE 159 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.84 1izzA1 ILE 159 HD13 0.01 0.03 -0.34 -0.04 0.88 0.54 1izzA1 GLY 160 H 0.06 0.19 0.10 -0.55 8.43 8.24 1izzA1 GLY 160 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 1izzA1 GLY 160 HA3 0.01 0.05 0.35 -0.51 4.01 3.92 1izzA1 LEU 161 H 0.01 0.60 -0.16 -0.55 8.37 8.27 1izzA1 LEU 161 HA 0.00 -0.08 0.36 -0.75 4.35 3.88 1izzA1 LEU 161 HB2 -0.01 0.30 0.01 -0.04 1.64 1.90 1izzA1 LEU 161 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.54 1izzA1 LEU 161 HG -0.03 0.12 0.07 -0.04 1.64 1.75 1izzA1 LEU 161 HD13 -0.08 -0.00 -0.05 -0.04 0.93 0.76 1izzA1 LEU 161 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 1izzA1 PRO 162 HA 0.06 0.12 0.35 -0.51 4.44 4.47 1izzA1 PRO 162 HB2 0.02 -0.02 -0.11 -0.04 2.28 2.13 1izzA1 PRO 162 HB3 0.16 0.00 0.00 -0.04 2.02 2.15 1izzA1 PRO 162 HG2 0.39 0.17 0.01 -0.04 2.03 2.55 1izzA1 PRO 162 HG3 0.19 -0.00 -0.18 -0.04 2.03 2.00 1izzA1 PRO 162 HD2 0.09 -0.06 -0.58 -0.04 3.68 3.09 1izzA1 PRO 162 HD3 0.06 0.29 -0.25 -0.04 3.65 3.70 1izzA1 GLU 163 H -0.00 0.28 -0.52 -0.55 8.60 7.81 1izzA1 GLU 163 HA -0.05 0.26 0.88 -0.75 4.29 4.63 1izzA1 GLU 163 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 1izzA1 GLU 163 HB3 -0.02 0.01 0.09 -0.04 1.99 2.03 1izzA1 GLU 163 HG2 -0.11 0.00 -0.08 -0.04 2.34 2.11 1izzA1 GLU 163 HG3 -0.12 -0.01 -0.43 -0.04 2.34 1.74 1izzA1 SER 164 H 0.00 0.52 -0.12 -0.55 8.46 8.32 1izzA1 SER 164 HA 0.01 0.12 0.88 -0.75 4.49 4.74 1izzA1 SER 164 HB2 0.00 0.13 -0.03 -0.04 3.95 4.02 1izzA1 SER 164 HB3 0.01 0.11 0.22 -0.04 3.93 4.23 1izzA1 GLN 165 H 0.02 0.23 0.21 -0.55 8.47 8.38 1izzA1 GLN 165 HA 0.03 0.23 0.45 -0.75 4.36 4.32 1izzA1 GLN 165 HB2 0.05 0.09 0.14 -0.04 2.15 2.39 1izzA1 GLN 165 HB3 0.04 0.05 0.16 -0.04 2.02 2.23 1izzA1 GLN 165 HG2 0.02 -0.02 -0.34 -0.04 2.40 2.03 1izzA1 GLN 165 HG3 0.02 0.06 -0.01 -0.04 2.39 2.42 1izzA1 GLN 165 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1izzA1 GLN 165 HE22 0.01 0.05 -0.00 -0.04 7.69 7.71 1izzA1 ASP 166 H 0.01 0.05 -0.31 -0.55 8.40 7.60 1izzA1 ASP 166 HA 0.01 0.18 0.55 -0.75 4.63 4.62 1izzA1 ASP 166 HB2 -0.00 -0.01 -0.01 -0.04 2.71 2.65 1izzA1 ASP 166 HB3 -0.01 -0.00 -0.10 -0.04 2.70 2.54 1izzA1 VAL 167 H 0.01 0.30 -0.20 -0.55 8.24 7.80 1izzA1 VAL 167 HA 0.02 0.09 0.60 -0.75 4.13 4.09 1izzA1 VAL 167 HB 0.04 0.02 0.05 -0.04 2.12 2.18 1izzA1 VAL 167 HG13 0.00 -0.04 -0.02 -0.04 0.97 0.87 1izzA1 VAL 167 HG23 0.03 0.10 0.00 -0.04 0.95 1.04 1izzA1 ALA 168 H 0.03 0.13 -0.44 -0.55 8.40 7.57 1izzA1 ALA 168 HA 0.04 0.10 0.27 -0.75 4.34 4.00 1izzA1 ALA 168 HB3 0.03 0.11 0.09 -0.04 1.41 1.60 1izzA1 ALA 169 H 0.04 0.39 -0.08 -0.55 8.40 8.21 1izzA1 ALA 169 HA 0.07 0.08 0.35 -0.75 4.34 4.09 1izzA1 ALA 169 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1izzA1 ALA 170 H 0.04 0.33 -0.32 -0.55 8.40 7.91 1izzA1 ALA 170 HA 0.10 0.03 0.32 -0.75 4.34 4.04 1izzA1 ALA 170 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1izzA1 LEU 171 H 0.08 0.70 -0.27 -0.55 8.37 8.34 1izzA1 LEU 171 HA 0.09 -0.03 0.33 -0.75 4.35 3.99 1izzA1 LEU 171 HB2 0.06 0.16 0.11 -0.04 1.64 1.92 1izzA1 LEU 171 HB3 0.02 -0.08 -0.05 -0.04 1.64 1.49 1izzA1 LEU 171 HG 0.10 0.11 0.05 -0.04 1.64 1.86 1izzA1 LEU 171 HD13 0.21 -0.03 -0.20 -0.04 0.93 0.87 1izzA1 LEU 171 HD23 0.16 -0.03 -0.09 -0.04 0.89 0.88 1izzA1 GLN 172 H 0.08 0.53 -0.33 -0.55 8.47 8.21 1izzA1 GLN 172 HA -0.00 -0.02 0.46 -0.75 4.36 4.04 1izzA1 GLN 172 HB2 0.07 0.06 0.12 -0.04 2.15 2.37 1izzA1 GLN 172 HB3 0.04 -0.08 0.03 -0.04 2.02 1.97 1izzA1 GLN 172 HG2 0.01 -0.12 0.03 -0.04 2.40 2.28 1izzA1 GLN 172 HG3 0.03 0.24 0.07 -0.04 2.39 2.69 1izzA1 GLN 172 HE21 0.03 0.06 -0.03 -0.04 6.97 6.99 1izzA1 GLN 172 HE22 0.02 -0.15 0.06 -0.04 7.69 7.58 1izzA1 TRP 173 H 0.26 0.57 -0.22 -0.55 7.97 8.04 1izzA1 TRP 173 HA 0.01 0.01 0.41 -0.75 4.62 4.29 1izzA1 TRP 173 HB2 0.01 -0.01 0.02 -0.04 3.23 3.22 1izzA1 TRP 173 HB3 0.00 0.13 0.16 -0.04 3.23 3.49 1izzA1 TRP 173 HD1 0.03 0.02 -0.15 -0.04 7.22 7.08 1izzA1 TRP 173 HE1 0.06 0.10 -0.11 -0.04 10.20 10.20 1izzA1 TRP 173 HE3 0.01 0.07 -0.14 -0.04 7.59 7.49 1izzA1 TRP 173 HZ2 0.10 0.07 0.03 -0.04 7.44 7.60 1izzA1 TRP 173 HZ3 0.11 -0.02 -0.19 -0.04 7.13 6.99 1izzA1 TRP 173 HH2 0.20 -0.18 -0.05 -0.04 7.19 7.11 1izzA1 ALA 174 H 0.27 0.50 -0.15 -0.55 8.40 8.47 1izzA1 ALA 174 HA -0.63 0.01 0.24 -0.75 4.34 3.20 1izzA1 ALA 174 HB3 0.13 0.03 -0.07 -0.04 1.41 1.45 1izzA1 ILE 175 H -0.09 0.44 -0.05 -0.55 8.25 7.99 1izzA1 ILE 175 HA -0.16 0.10 0.29 -0.75 4.18 3.65 1izzA1 ILE 175 HB -0.11 -0.03 0.05 -0.04 1.89 1.77 1izzA1 ILE 175 HG12 -0.26 -0.00 -0.04 -0.04 1.49 1.15 1izzA1 ILE 175 HG13 -0.13 0.11 0.09 -0.04 1.21 1.25 1izzA1 ILE 175 HG23 -0.13 -0.01 -0.16 -0.04 0.93 0.59 1izzA1 ILE 175 HD13 -0.22 -0.04 -0.15 -0.04 0.88 0.42 1izzA1 LYS 176 H -0.14 0.33 -0.42 -0.55 8.42 7.64 1izzA1 LYS 176 HA -0.10 -0.03 0.37 -0.75 4.32 3.81 1izzA1 LYS 176 HB2 -0.07 -0.04 0.14 -0.04 1.87 1.87 1izzA1 LYS 176 HB3 -0.16 0.17 0.19 -0.04 1.79 1.95 1izzA1 LYS 176 HG2 -0.11 0.00 -0.25 -0.04 1.46 1.06 1izzA1 LYS 176 HG3 -0.06 -0.07 0.02 -0.04 1.46 1.30 1izzA1 LYS 176 HD2 -0.01 -0.08 -0.03 -0.04 1.69 1.53 1izzA1 LYS 176 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1izzA1 LYS 176 HE2 -0.00 0.19 -0.03 -0.04 2.99 3.10 1izzA1 LYS 176 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.87 1izzA1 ASN 177 H -0.48 0.65 -0.09 -0.55 8.53 8.07 1izzA1 ASN 177 HA -0.22 0.03 0.62 -0.75 4.76 4.43 1izzA1 ASN 177 HB2 -1.14 0.05 0.10 -0.04 2.88 1.86 1izzA1 ASN 177 HB3 -0.41 -0.04 0.19 -0.04 2.79 2.49 1izzA1 ASN 177 HD21 -0.32 -0.16 -0.05 -0.04 7.03 6.46 1izzA1 ASN 177 HD22 -1.77 0.41 0.07 -0.04 7.74 6.40 1izzA1 ASP 178 H -0.20 0.36 -0.85 -0.55 8.40 7.16 1izzA1 ASP 178 HA -0.17 0.11 0.31 -0.75 4.63 4.12 1izzA1 ASP 178 HB2 -0.12 -0.02 0.00 -0.04 2.71 2.53 1izzA1 ASP 178 HB3 -0.13 0.05 -0.03 -0.04 2.70 2.55 1izzA1 ARG 179 H -0.26 0.53 -0.26 -0.55 8.46 7.91 1izzA1 ARG 179 HA -0.05 0.16 0.73 -0.75 4.34 4.43 1izzA1 ARG 179 HB2 -0.13 -0.15 -0.13 -0.04 1.90 1.45 1izzA1 ARG 179 HB3 0.14 0.02 -0.17 -0.04 1.80 1.74 1izzA1 ARG 179 HG2 -0.54 0.16 -0.17 -0.04 1.67 1.08 1izzA1 ARG 179 HG3 -0.33 -0.17 -0.11 -0.04 1.67 1.02 1izzA1 ARG 179 HD2 0.26 -0.06 0.14 -0.04 3.22 3.52 1izzA1 ARG 179 HD3 0.04 0.22 -0.08 -0.04 3.22 3.36 1izzA1 PHE 180 H 0.28 0.83 0.41 -0.55 8.34 9.31 1izzA1 PHE 180 HA 0.00 0.23 0.78 -0.75 4.62 4.87 1izzA1 PHE 180 HB2 0.01 0.03 0.18 -0.04 3.15 3.33 1izzA1 PHE 180 HB3 0.00 -0.09 0.01 -0.04 3.06 2.94 1izzA1 PHE 180 HD2 0.03 0.09 0.02 -0.04 7.28 7.39 1izzA1 PHE 180 HE2 -0.00 -0.04 -0.07 -0.04 7.38 7.23 1izzA1 PHE 180 HZ -0.02 0.06 -0.21 -0.04 7.32 7.11 1izzA1 VAL 181 H 0.18 0.67 0.30 -0.55 8.24 8.84 1izzA1 VAL 181 HA 0.17 0.22 0.93 -0.75 4.13 4.70 1izzA1 VAL 181 HB -0.01 -0.03 0.15 -0.04 2.12 2.19 1izzA1 VAL 181 HG13 0.16 -0.02 -0.12 -0.04 0.97 0.95 1izzA1 VAL 181 HG23 -0.02 0.03 -0.26 -0.04 0.95 0.66 1izzA1 ILE 182 H 0.25 0.65 0.35 -0.55 8.25 8.94 1izzA1 ILE 182 HA 0.20 0.41 1.10 -0.75 4.18 5.14 1izzA1 ILE 182 HB 0.32 -0.04 0.06 -0.04 1.89 2.19 1izzA1 ILE 182 HG12 0.01 -0.03 -0.07 -0.04 1.49 1.36 1izzA1 ILE 182 HG13 0.13 -0.07 -0.28 -0.04 1.21 0.95 1izzA1 ILE 182 HG23 0.12 -0.02 -0.13 -0.04 0.93 0.85 1izzA1 ILE 182 HD13 -0.15 0.01 -0.15 -0.04 0.88 0.54 1izzA1 SER 183 H 0.21 0.60 0.45 -0.55 8.46 9.18 1izzA1 SER 183 HA 0.09 0.06 0.48 -0.75 4.49 4.37 1izzA1 SER 183 HB2 0.05 0.14 -0.14 -0.04 3.95 3.95 1izzA1 SER 183 HB3 0.14 0.01 -0.18 -0.04 3.93 3.85 1izzA1 LEU 184 H -0.05 0.30 0.21 -0.55 8.37 8.29 1izzA1 LEU 184 HA 0.05 0.37 0.65 -0.75 4.35 4.67 1izzA1 LEU 184 HB2 0.03 -0.23 0.03 -0.04 1.64 1.43 1izzA1 LEU 184 HB3 0.09 0.17 -0.07 -0.04 1.64 1.78 1izzA1 LEU 184 HG -0.01 -0.18 -0.12 -0.04 1.64 1.28 1izzA1 LEU 184 HD13 0.06 0.04 -0.10 -0.04 0.93 0.90 1izzA1 LEU 184 HD23 0.15 0.09 -0.08 -0.04 0.89 1.01 1izzA1 ASP 185 H -0.00 0.11 -0.09 -0.55 8.40 7.87 1izzA1 ASP 185 HA -0.06 0.12 0.26 -0.75 4.63 4.20 1izzA1 ASP 185 HB2 -0.13 0.03 0.00 -0.04 2.71 2.57 1izzA1 ASP 185 HB3 -0.12 -0.18 0.41 -0.04 2.70 2.77 1izzA1 HIS 186 H -0.09 -0.09 0.30 -0.55 8.41 7.98 1izzA1 HIS 186 HA -0.61 0.18 0.78 -0.75 4.63 4.22 1izzA1 HIS 186 HB2 -0.42 0.14 -0.05 -0.04 3.26 2.89 1izzA1 HIS 186 HB3 -0.73 0.04 0.08 -0.04 3.20 2.54 1izzA1 HIS 186 HD2 -0.34 0.00 0.01 -0.04 6.97 6.59 1izzA1 HIS 186 HE1 -1.60 0.02 -0.02 -0.04 7.75 6.11 1izzA1 GLY 187 H -0.17 0.43 0.18 -0.55 8.43 8.33 1izzA1 GLY 187 HA2 -0.22 0.10 0.32 -0.51 4.01 3.70 1izzA1 GLY 187 HA3 -0.21 0.15 0.31 -0.51 4.01 3.76 1izzA1 PRO 188 HA -1.40 0.09 0.26 -0.51 4.44 2.88 1izzA1 PRO 188 HB2 0.13 -0.03 -0.20 -0.04 2.28 2.15 1izzA1 PRO 188 HB3 -0.03 0.09 -0.09 -0.04 2.02 1.94 1izzA1 PRO 188 HG2 0.07 0.09 -0.14 -0.04 2.03 2.01 1izzA1 PRO 188 HG3 -0.07 0.08 -0.14 -0.04 2.03 1.86 1izzA1 PRO 188 HD2 -0.11 0.06 -0.46 -0.04 3.68 3.14 1izzA1 PRO 188 HD3 -0.12 0.08 -0.09 -0.04 3.65 3.48 1izzA1 ALA 189 H -0.31 0.66 -0.54 -0.55 8.40 7.66 1izzA1 ALA 189 HA 0.22 -0.01 0.35 -0.75 4.34 4.15 1izzA1 ALA 189 HB3 -0.13 -0.00 0.00 -0.04 1.41 1.24 1izzA1 ALA 190 H -0.24 0.59 -0.27 -0.55 8.40 7.93 1izzA1 ALA 190 HA 0.00 0.01 0.14 -0.75 4.34 3.74 1izzA1 ALA 190 HB3 -0.10 0.01 -0.01 -0.04 1.41 1.26 1izzA1 PHE 191 H -0.19 0.57 -0.45 -0.55 8.34 7.72 1izzA1 PHE 191 HA 0.02 0.07 0.32 -0.75 4.62 4.28 1izzA1 PHE 191 HB2 0.08 0.08 -0.01 -0.04 3.15 3.26 1izzA1 PHE 191 HB3 0.04 0.01 -0.06 -0.04 3.06 3.00 1izzA1 PHE 191 HD2 0.05 0.00 -0.18 -0.04 7.28 7.11 1izzA1 PHE 191 HE2 0.04 -0.01 -0.17 -0.04 7.38 7.20 1izzA1 PHE 191 HZ 0.04 0.01 -0.22 -0.04 7.32 7.11 1izzA1 LEU 192 H 0.17 0.32 -0.38 -0.55 8.37 7.93 1izzA1 LEU 192 HA 0.11 0.02 0.28 -0.75 4.35 4.01 1izzA1 LEU 192 HB2 0.12 0.20 0.15 -0.04 1.64 2.07 1izzA1 LEU 192 HB3 0.05 -0.04 0.02 -0.04 1.64 1.62 1izzA1 LEU 192 HG 0.26 -0.02 0.05 -0.04 1.64 1.89 1izzA1 LEU 192 HD13 0.46 -0.04 0.02 -0.04 0.93 1.33 1izzA1 LEU 192 HD23 0.17 -0.02 -0.17 -0.04 0.89 0.82 1izzA1 ALA 193 H 0.07 0.29 -0.60 -0.55 8.40 7.62 1izzA1 ALA 193 HA -0.06 0.08 0.36 -0.75 4.34 3.96 1izzA1 ALA 193 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 1izzA1 LEU 194 H 0.03 0.48 -0.78 -0.55 8.37 7.55 1izzA1 LEU 194 HA -0.01 0.14 0.78 -0.75 4.35 4.51 1izzA1 LEU 194 HB2 0.03 0.11 -0.01 -0.04 1.64 1.73 1izzA1 LEU 194 HB3 0.01 -0.12 0.14 -0.04 1.64 1.63 1izzA1 LEU 194 HG 0.06 0.05 -0.10 -0.04 1.64 1.61 1izzA1 LEU 194 HD13 -0.04 -0.04 -0.05 -0.04 0.93 0.77 1izzA1 LEU 194 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.82 1izzA1 ARG 195 H -0.13 0.47 -0.11 -0.55 8.46 8.14 1izzA1 ARG 195 HA -0.00 0.10 0.36 -0.75 4.34 4.04 1izzA1 ARG 195 HB2 -0.25 -0.05 0.04 -0.04 1.90 1.60 1izzA1 ARG 195 HB3 -0.01 -0.07 0.03 -0.04 1.80 1.71 1izzA1 ARG 195 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1izzA1 ARG 195 HG3 -0.06 0.67 0.25 -0.04 1.67 2.49 1izzA1 ARG 195 HD2 -0.01 -0.07 0.02 -0.04 3.22 3.12 1izzA1 ARG 195 HD3 -0.05 -0.05 -0.00 -0.04 3.22 3.07 1izzA1 HIS 196 H -0.27 0.12 -0.26 -0.55 8.41 7.45 1izzA1 HIS 196 HA 0.01 0.02 0.51 -0.75 4.63 4.41 1izzA1 HIS 196 HB2 0.01 0.04 0.16 -0.04 3.26 3.43 1izzA1 HIS 196 HB3 0.01 -0.04 0.07 -0.04 3.20 3.20 1izzA1 HIS 196 HD2 0.00 -0.01 0.00 -0.04 6.97 6.92 1izzA1 HIS 196 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.62 1izzA1 GLY 197 H 0.08 0.34 0.18 -0.55 8.43 8.48 1izzA1 GLY 197 HA2 0.04 -0.03 0.36 -0.51 4.01 3.87 1izzA1 GLY 197 HA3 0.05 0.01 0.37 -0.51 4.01 3.93 1izzA1 ASP 198 H 0.03 0.06 0.10 -0.55 8.40 8.04 1izzA1 ASP 198 HA 0.02 -0.03 0.32 -0.75 4.63 4.19 1izzA1 ASN 199 H 0.01 0.15 0.18 -0.55 8.53 8.32 1izzA1 ASN 199 HA -0.00 0.01 0.34 -0.75 4.76 4.35 1izzA1 ASN 199 HB2 0.02 0.18 -0.22 -0.04 2.88 2.82 1izzA1 ASN 199 HB3 0.02 0.17 0.31 -0.04 2.79 3.25 1izzA1 ASN 199 HD21 0.04 0.05 -0.14 -0.04 7.03 6.94 1izzA1 ASN 199 HD22 0.03 0.01 0.12 -0.04 7.74 7.86 1izzA1 PRO 200 HA 0.03 0.11 0.39 -0.51 4.44 4.45 1izzA1 PRO 200 HB2 -0.03 0.07 -0.00 -0.04 2.28 2.28 1izzA1 PRO 200 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1izzA1 PRO 200 HG2 -0.09 0.06 -0.07 -0.04 2.03 1.88 1izzA1 PRO 200 HG3 -0.04 0.06 0.03 -0.04 2.03 2.04 1izzA1 PRO 200 HD2 -0.02 0.12 0.19 -0.04 3.68 3.92 1izzA1 PRO 200 HD3 -0.01 0.08 0.13 -0.04 3.65 3.82 1izzA1 LEU 201 H -0.06 0.06 -0.59 -0.55 8.37 7.23 1izzA1 LEU 201 HA -0.32 0.13 0.48 -0.75 4.35 3.88 1izzA1 LEU 201 HB2 -0.26 -0.05 -0.05 -0.04 1.64 1.24 1izzA1 LEU 201 HB3 -0.17 0.07 -0.15 -0.04 1.64 1.35 1izzA1 LEU 201 HG -0.46 0.01 -0.01 -0.04 1.64 1.14 1izzA1 LEU 201 HD13 -0.76 0.01 -0.07 -0.04 0.93 0.07 1izzA1 LEU 201 HD23 -1.09 -0.01 -0.10 -0.04 0.89 -0.35 1izzA1 ASN 202 H 0.06 0.31 -0.55 -0.55 8.53 7.80 1izzA1 ASN 202 HA 0.05 0.08 0.22 -0.75 4.76 4.36 1izzA1 ASN 202 HB2 0.04 0.29 0.21 -0.04 2.88 3.38 1izzA1 ASN 202 HB3 0.06 -0.18 0.14 -0.04 2.79 2.77 1izzA1 ASN 202 HD21 0.02 -0.04 0.04 -0.04 7.03 7.01 1izzA1 ASN 202 HD22 0.02 -0.09 0.07 -0.04 7.74 7.70 1izzA1 GLY 203 H 0.05 0.03 0.03 -0.55 8.43 7.98 1izzA1 GLY 203 HA2 0.03 0.16 0.36 -0.51 4.01 4.06 1izzA1 GLY 203 HA3 -0.01 -0.11 0.35 -0.51 4.01 3.74 1izzA1 TYR 204 H 0.31 0.41 -0.65 -0.55 8.29 7.81 1izzA1 TYR 204 HA 0.01 -0.03 0.44 -0.75 4.56 4.23 1izzA1 TYR 204 HB2 -0.04 0.19 0.04 -0.04 3.06 3.21 1izzA1 TYR 204 HB3 -0.00 -0.02 -0.03 -0.04 2.98 2.89 1izzA1 TYR 204 HD2 -0.04 0.00 -0.12 -0.04 7.15 6.96 1izzA1 TYR 204 HE2 -0.06 0.22 0.05 -0.04 6.85 7.03 1izzA1 SER 205 H 0.16 0.10 0.21 -0.55 8.46 8.39 1izzA1 SER 205 HA 0.10 0.30 1.02 -0.75 4.49 5.16 1izzA1 SER 205 HB2 0.21 -0.07 0.10 -0.04 3.95 4.15 1izzA1 SER 205 HB3 0.04 -0.06 -0.01 -0.04 3.93 3.85 1izzA1 ILE 206 H 0.09 0.68 0.34 -0.55 8.25 8.80 1izzA1 ILE 206 HA 0.26 0.15 0.68 -0.75 4.18 4.52 1izzA1 ILE 206 HB 0.23 -0.02 -0.05 -0.04 1.89 2.01 1izzA1 ILE 206 HG12 0.16 0.09 -0.26 -0.04 1.49 1.43 1izzA1 ILE 206 HG13 0.13 -0.15 -0.71 -0.04 1.21 0.44 1izzA1 ILE 206 HG23 0.23 0.05 -0.45 -0.04 0.93 0.72 1izzA1 ILE 206 HD13 0.29 0.00 -0.27 -0.04 0.88 0.87 1izzA1 CYS 207 H 0.15 0.23 0.08 -0.55 8.50 8.42 1izzA1 CYS 207 HA 0.01 -0.01 0.84 -0.75 4.58 4.67 1izzA1 CYS 207 HB2 0.02 -0.01 -0.05 -0.04 2.97 2.89 1izzA1 CYS 207 HB3 0.03 0.05 -0.14 -0.04 2.97 2.87 1izzA1 ALA 208 H 0.02 0.24 0.11 -0.55 8.40 8.22 1izzA1 ALA 208 HA 0.10 0.22 0.61 -0.75 4.34 4.52 1izzA1 ALA 208 HB3 0.20 0.03 -0.18 -0.04 1.41 1.42 1izzA1 PHE 209 H 0.21 0.51 0.16 -0.55 8.34 8.67 1izzA1 PHE 209 HA -0.07 0.15 0.47 -0.75 4.62 4.42 1izzA1 PHE 209 HB2 -0.34 -0.09 0.01 -0.04 3.15 2.69 1izzA1 PHE 209 HB3 -0.39 -0.05 -0.01 -0.04 3.06 2.57 1izzA1 PHE 209 HD2 -0.06 0.04 -0.05 -0.04 7.28 7.17 1izzA1 PHE 209 HE2 -0.00 -0.10 0.05 -0.04 7.38 7.28 1izzA1 PHE 209 HZ -0.14 0.04 -0.03 -0.04 7.32 7.15 1izzA1 PRO 210 HA -0.20 0.08 0.46 -0.51 4.44 4.28 1izzA1 PRO 210 HB2 -0.21 -0.02 -0.01 -0.04 2.28 1.99 1izzA1 PRO 210 HB3 -0.19 0.11 -0.11 -0.04 2.02 1.79 1izzA1 PRO 210 HG2 -0.57 -0.15 0.10 -0.04 2.03 1.37 1izzA1 PRO 210 HG3 -0.30 0.01 -0.22 -0.04 2.03 1.48 1izzA1 PRO 210 HD2 -0.82 0.02 0.18 -0.04 3.68 3.02 1izzA1 PRO 210 HD3 -0.25 0.30 0.12 -0.04 3.65 3.78 1izzA1 ASP 211 H -0.19 0.20 0.20 -0.55 8.40 8.06 1izzA1 ASP 211 HA 0.15 0.03 0.31 -0.75 4.63 4.36 1izzA1 ASP 211 HB2 -0.18 0.07 0.06 -0.04 2.71 2.62 1izzA1 ASP 211 HB3 -0.20 0.08 0.02 -0.04 2.70 2.56 1izzA1 ALA 212 H -0.15 0.07 -0.41 -0.55 8.40 7.36 1izzA1 ALA 212 HA -0.13 0.09 0.31 -0.75 4.34 3.86 1izzA1 ALA 212 HB3 -0.12 0.03 0.05 -0.04 1.41 1.34 1izzA1 ALA 213 H -0.22 0.44 -0.26 -0.55 8.40 7.81 1izzA1 ALA 213 HA -0.09 0.09 0.41 -0.75 4.34 4.00 1izzA1 ALA 213 HB3 -0.54 0.00 0.11 -0.04 1.41 0.94 1izzA1 ASP 214 H 0.39 0.23 -0.01 -0.55 8.40 8.47 1izzA1 ASP 214 HA 0.16 -0.04 0.51 -0.75 4.63 4.51 1izzA1 ASP 214 HB2 0.20 0.02 0.20 -0.04 2.71 3.09 1izzA1 ASP 214 HB3 0.43 -0.03 0.11 -0.04 2.70 3.17 1izzA1 LYS 215 H 0.07 0.24 -1.21 -0.55 8.42 6.97 1izzA1 LYS 215 HA 0.19 0.02 0.63 -0.75 4.32 4.42 1izzA1 LYS 215 HB2 -0.14 0.10 0.03 -0.04 1.87 1.81 1izzA1 LYS 215 HB3 -0.04 0.29 0.13 -0.04 1.79 2.13 1izzA1 LYS 215 HG2 -0.06 -0.00 -0.00 -0.04 1.46 1.36 1izzA1 LYS 215 HG3 0.07 -0.01 0.13 -0.04 1.46 1.61 1izzA1 LYS 215 HD2 -0.18 0.01 -0.01 -0.04 1.69 1.46 1izzA1 LYS 215 HD3 -0.64 -0.03 -0.04 -0.04 1.68 0.94 1izzA1 LYS 215 HE2 -0.42 -0.03 -0.26 -0.04 2.99 2.24 1izzA1 LYS 215 HE3 -0.21 0.02 -0.06 -0.04 2.99 2.70 1izzA1 GLN 216 H 0.04 0.63 0.13 -0.55 8.47 8.73 1izzA1 GLN 216 HA 0.04 0.16 0.93 -0.75 4.36 4.74 1izzA1 THR 217 H 0.04 0.12 0.17 -0.55 8.28 8.06 1izzA1 THR 217 HA 0.09 0.12 0.44 -0.75 4.39 4.29 1izzA1 THR 217 HB -0.00 -0.05 0.03 -0.04 4.32 4.26 1izzA1 THR 217 HG23 0.01 0.03 -0.16 -0.04 1.22 1.07 1izzA1 PRO 218 HA -0.08 -0.10 0.47 -0.51 4.44 4.22 1izzA1 PRO 218 HB2 -0.30 0.05 -0.15 -0.04 2.28 1.84 1izzA1 PRO 218 HB3 -0.29 0.14 0.03 -0.04 2.02 1.86 1izzA1 PRO 218 HG2 -0.30 0.07 -0.19 -0.04 2.03 1.57 1izzA1 PRO 218 HG3 -0.70 0.08 -0.08 -0.04 2.03 1.29 1izzA1 PRO 218 HD2 -0.05 -0.05 -0.48 -0.04 3.68 3.06 1izzA1 PRO 218 HD3 -0.11 0.16 0.06 -0.04 3.65 3.72 1izzA1 GLU 219 H -0.03 0.24 -0.64 -0.55 8.60 7.63 1izzA1 GLU 219 HA -0.01 0.03 0.31 -0.75 4.29 3.87 1izzA1 ILE 220 H 0.04 0.45 -0.49 -0.55 8.25 7.69 1izzA1 ILE 220 HA -0.06 0.21 0.98 -0.75 4.18 4.56 1izzA1 ILE 220 HB 0.13 -0.08 0.17 -0.04 1.89 2.07 1izzA1 ILE 220 HG12 0.13 0.21 0.16 -0.04 1.49 1.96 1izzA1 ILE 220 HG13 0.23 -0.18 -0.03 -0.04 1.21 1.18 1izzA1 ILE 220 HG23 -0.02 -0.00 -0.08 -0.04 0.93 0.79 1izzA1 ILE 220 HD13 0.30 -0.03 0.01 -0.04 0.88 1.12 1izzA1 GLY 221 H -0.01 0.78 0.05 -0.55 8.43 8.70 1izzA1 GLY 221 HA2 -0.06 0.13 0.35 -0.51 4.01 3.92 1izzA1 GLY 221 HA3 -0.01 0.22 0.43 -0.51 4.01 4.14 1izzA1 TYR 222 H 0.15 0.24 -0.21 -0.55 8.29 7.93 1izzA1 TYR 222 HA -0.01 -0.06 0.42 -0.75 4.56 4.15 1izzA1 TYR 222 HB2 0.15 0.06 0.02 -0.04 3.06 3.25 1izzA1 TYR 222 HB3 -0.02 -0.09 -0.14 -0.04 2.98 2.69 1izzA1 TYR 222 HD2 0.07 0.02 -0.19 -0.04 7.15 7.01 1izzA1 TYR 222 HE2 0.42 -0.01 -0.04 -0.04 6.85 7.17 1izzA1 MET 223 H -0.09 0.10 -0.18 -0.55 8.47 7.75 1izzA1 MET 223 HA -0.83 0.21 0.68 -0.75 4.52 3.83 1izzA1 MET 223 HB2 -0.32 0.04 0.05 -0.04 2.15 1.87 1izzA1 MET 223 HB3 -0.56 -0.00 0.01 -0.04 2.03 1.44 1izzA1 MET 223 HG2 -1.68 0.06 -0.09 -0.04 2.63 0.88 1izzA1 MET 223 HG3 -0.17 -0.13 -0.23 -0.04 2.56 1.99 1izzA1 MET 223 HE3 -0.11 -0.03 0.13 -0.04 2.10 2.05 1izzA1 PRO 224 HA -0.21 0.18 0.52 -0.51 4.44 4.41 1izzA1 PRO 224 HB2 -0.23 -0.00 -0.03 -0.04 2.28 1.97 1izzA1 PRO 224 HB3 -0.21 0.06 -0.04 -0.04 2.02 1.79 1izzA1 PRO 224 HG2 0.05 -0.05 -0.35 -0.04 2.03 1.64 1izzA1 PRO 224 HG3 0.25 0.24 -0.25 -0.04 2.03 2.24 1izzA1 PRO 224 HD2 -0.22 0.02 0.08 -0.04 3.68 3.52 1izzA1 PRO 224 HD3 0.12 0.24 0.04 -0.04 3.65 4.01 1izzA1 GLY 225 H -0.17 0.18 -0.32 -0.55 8.43 7.58 1izzA1 GLY 225 HA2 -0.03 0.17 0.37 -0.51 4.01 4.02 1izzA1 GLY 225 HA3 -0.01 -0.12 0.28 -0.51 4.01 3.65 1izzA1 HIS 226 H 0.17 0.07 0.16 -0.55 8.41 8.27 1izzA1 HIS 226 HA -0.01 0.24 0.97 -0.75 4.63 5.07 1izzA1 HIS 226 HB2 0.03 -0.04 0.11 -0.04 3.26 3.32 1izzA1 HIS 226 HB3 0.08 0.13 0.09 -0.04 3.20 3.45 1izzA1 HIS 226 HD2 0.09 0.04 0.08 -0.04 6.97 7.14 1izzA1 HIS 226 HE1 -0.00 0.02 -0.10 -0.04 7.75 7.63 1izzA1 LEU 227 H 0.01 0.17 0.16 -0.55 8.37 8.17 1izzA1 LEU 227 HA -0.12 0.07 0.45 -0.75 4.35 4.00 1izzA1 LEU 227 HB2 -0.45 0.00 0.10 -0.04 1.64 1.25 1izzA1 LEU 227 HB3 -0.53 0.13 0.13 -0.04 1.64 1.34 1izzA1 LEU 227 HG -0.12 0.02 0.09 -0.04 1.64 1.58 1izzA1 LEU 227 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 1izzA1 LEU 227 HD23 -0.21 0.00 0.04 -0.04 0.89 0.68 1izzA1 THR 228 H -0.06 0.15 0.20 -0.55 8.28 8.02 1izzA1 THR 228 HA 0.07 0.09 0.47 -0.75 4.39 4.26 1izzA1 THR 228 HB 0.39 -0.08 0.14 -0.04 4.32 4.72 1izzA1 THR 228 HG23 0.24 0.00 -0.15 -0.04 1.22 1.27 1izzA1 TRP 229 H -0.31 0.09 0.06 -0.55 7.97 7.25 1izzA1 TRP 229 HA -0.10 0.23 0.67 -0.75 4.62 4.66 1izzA1 TRP 229 HB2 0.03 -0.06 0.06 -0.04 3.23 3.23 1izzA1 TRP 229 HB3 0.00 0.11 -0.12 -0.04 3.23 3.18 1izzA1 TRP 229 HD1 -0.02 -0.06 -0.06 -0.04 7.22 7.04 1izzA1 TRP 229 HE1 0.01 0.05 -0.02 -0.04 10.20 10.20 1izzA1 TRP 229 HE3 0.11 0.03 -0.31 -0.04 7.59 7.37 1izzA1 TRP 229 HZ2 0.03 0.20 0.03 -0.04 7.44 7.66 1izzA1 TRP 229 HZ3 0.18 0.01 -0.10 -0.04 7.13 7.17 1izzA1 TRP 229 HH2 0.08 0.07 -0.01 -0.04 7.19 7.28 1izzA1 TYR 230 H 0.37 0.26 0.09 -0.55 8.29 8.46 1izzA1 TYR 230 HA -0.15 0.13 0.91 -0.75 4.56 4.69 1izzA1 TYR 230 HB2 0.06 0.04 0.10 -0.04 3.06 3.23 1izzA1 TYR 230 HB3 -0.02 -0.15 0.03 -0.04 2.98 2.80 1izzA1 TYR 230 HD2 0.06 -0.05 -0.05 -0.04 7.15 7.06 1izzA1 TYR 230 HE2 0.06 0.05 -0.13 -0.04 6.85 6.79 1izzA1 PHE 231 H 0.19 0.20 0.12 -0.55 8.34 8.29 1izzA1 PHE 231 HA 0.39 0.15 0.40 -0.75 4.62 4.81 1izzA1 PHE 231 HB2 0.18 0.10 0.05 -0.04 3.15 3.43 1izzA1 PHE 231 HB3 -0.24 0.04 0.09 -0.04 3.06 2.92 1izzA1 PHE 231 HD2 0.01 0.01 -0.10 -0.04 7.28 7.16 1izzA1 PHE 231 HE2 0.01 0.00 -0.10 -0.04 7.38 7.26 1izzA1 PHE 231 HZ -0.13 0.04 0.03 -0.04 7.32 7.22 1izzA1 GLY 232 H -0.74 0.04 -0.10 -0.55 8.43 7.08 1izzA1 GLY 232 HA2 -0.54 0.14 0.31 -0.51 4.01 3.41 1izzA1 GLY 232 HA3 -0.43 -0.03 0.30 -0.51 4.01 3.33 1izzA1 GLU 233 H -0.03 0.06 -0.17 -0.55 8.60 7.92 1izzA1 GLU 233 HA -0.00 0.10 0.42 -0.75 4.29 4.05 1izzA1 GLU 233 HB2 0.11 0.05 0.10 -0.04 2.09 2.31 1izzA1 GLU 233 HB3 0.06 0.07 -0.01 -0.04 1.99 2.07 1izzA1 GLU 233 HG2 -0.03 -0.14 0.04 -0.04 2.34 2.17 1izzA1 GLU 233 HG3 0.03 0.05 0.02 -0.04 2.34 2.39 1izzA1 GLU 234 H 0.17 0.21 -0.18 -0.55 8.60 8.26 1izzA1 GLU 234 HA 0.12 0.04 0.38 -0.75 4.29 4.07 1izzA1 GLU 234 HB2 0.35 0.02 0.11 -0.04 2.09 2.53 1izzA1 GLU 234 HB3 0.20 0.05 0.01 -0.04 1.99 2.20 1izzA1 GLU 234 HG2 0.33 0.05 0.09 -0.04 2.34 2.77 1izzA1 GLU 234 HG3 0.42 -0.04 -0.03 -0.04 2.34 2.65 1izzA1 LEU 235 H 0.10 0.47 -0.31 -0.55 8.37 8.09 1izzA1 LEU 235 HA 0.15 0.04 0.34 -0.75 4.35 4.12 1izzA1 LEU 235 HB2 0.05 0.15 0.09 -0.04 1.64 1.89 1izzA1 LEU 235 HB3 0.14 0.01 -0.14 -0.04 1.64 1.60 1izzA1 LEU 235 HG 0.25 0.10 -0.06 -0.04 1.64 1.89 1izzA1 LEU 235 HD13 0.22 -0.05 -0.27 -0.04 0.93 0.79 1izzA1 LEU 235 HD23 0.27 0.03 -0.13 -0.04 0.89 1.02 1izzA1 LYS 236 H 0.04 0.29 -0.16 -0.55 8.42 8.03 1izzA1 LYS 236 HA 0.04 0.37 0.45 -0.75 4.32 4.42 1izzA1 LYS 236 HB2 0.03 0.05 0.17 -0.04 1.87 2.08 1izzA1 LYS 236 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 1izzA1 LYS 236 HG2 -0.00 0.25 0.23 -0.04 1.46 1.89 1izzA1 LYS 236 HG3 -0.01 -0.14 0.09 -0.04 1.46 1.36 1izzA1 LYS 236 HD2 -0.00 0.01 0.07 -0.04 1.69 1.73 1izzA1 LYS 236 HD3 0.00 0.05 0.11 -0.04 1.68 1.80 1izzA1 LYS 236 HE2 -0.03 0.03 0.05 -0.04 2.99 2.99 1izzA1 LYS 236 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1izzA1 LYS 237 H 0.05 0.35 -0.10 -0.55 8.42 8.18 1izzA1 LYS 237 HA 0.04 -0.00 0.35 -0.75 4.32 3.95 1izzA1 LYS 237 HB2 0.06 0.11 0.09 -0.04 1.87 2.08 1izzA1 LYS 237 HB3 0.04 -0.03 0.02 -0.04 1.79 1.79 1izzA1 LYS 237 HG2 0.04 -0.04 0.02 -0.04 1.46 1.45 1izzA1 LYS 237 HG3 0.06 0.12 0.02 -0.04 1.46 1.62 1izzA1 LYS 237 HD2 0.06 0.00 -0.01 -0.04 1.69 1.70 1izzA1 LYS 237 HD3 0.04 0.00 -0.01 -0.04 1.68 1.68 1izzA1 LYS 237 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 1izzA1 LYS 237 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 1izzA1 MET 238 H 0.07 0.37 -0.35 -0.55 8.47 8.01 1izzA1 MET 238 HA 0.05 -0.02 0.34 -0.75 4.52 4.12 1izzA1 MET 238 HB2 0.08 -0.04 0.08 -0.04 2.15 2.23 1izzA1 MET 238 HB3 0.09 0.14 0.04 -0.04 2.03 2.26 1izzA1 MET 238 HG2 0.05 0.04 -0.12 -0.04 2.63 2.56 1izzA1 MET 238 HG3 0.04 -0.03 -0.03 -0.04 2.56 2.50 1izzA1 MET 238 HE3 0.10 -0.01 -0.26 -0.04 2.10 1.89 1izzA1 GLY 239 H 0.05 0.40 -0.44 -0.55 8.43 7.89 1izzA1 GLY 239 HA2 0.04 -0.04 0.20 -0.51 4.01 3.70 1izzA1 GLY 239 HA3 0.04 0.11 0.89 -0.51 4.01 4.54 1izzA1 MET 240 H 0.07 0.27 0.10 -0.55 8.47 8.36 1izzA1 MET 240 HA 0.08 0.47 1.01 -0.75 4.52 5.32 1izzA1 MET 240 HB2 0.11 -0.14 -0.18 -0.04 2.15 1.90 1izzA1 MET 240 HB3 0.12 -0.07 -0.15 -0.04 2.03 1.89 1izzA1 MET 240 HG2 0.08 0.53 -0.09 -0.04 2.63 3.10 1izzA1 MET 240 HG3 0.08 -0.08 -0.35 -0.04 2.56 2.18 1izzA1 MET 240 HE3 -0.00 0.03 -0.17 -0.04 2.10 1.92 1izzA1 ASN 241 H 0.07 0.62 0.17 -0.55 8.53 8.85 1izzA1 ASN 241 HA 0.02 0.08 0.81 -0.75 4.76 4.92 1izzA1 ASN 241 HB2 0.02 0.06 -0.08 -0.04 2.88 2.84 1izzA1 ASN 241 HB3 0.04 0.06 0.08 -0.04 2.79 2.92 1izzA1 ASN 241 HD21 -0.02 -0.03 -0.14 -0.04 7.03 6.80 1izzA1 ASN 241 HD22 0.01 0.00 -0.08 -0.04 7.74 7.63 1izzA1 ILE 242 H 0.00 0.19 0.13 -0.55 8.25 8.02 1izzA1 ILE 242 HA 0.02 0.31 0.88 -0.75 4.18 4.63 1izzA1 ILE 242 HB -0.03 0.01 0.13 -0.04 1.89 1.95 1izzA1 ILE 242 HG12 -0.06 -0.07 -0.07 -0.04 1.49 1.25 1izzA1 ILE 242 HG13 0.02 -0.05 -0.16 -0.04 1.21 0.99 1izzA1 ILE 242 HG23 -0.05 -0.06 -0.13 -0.04 0.93 0.65 1izzA1 ILE 242 HD13 0.06 0.04 -0.42 -0.04 0.88 0.53 1izzA1 ILE 243 H -0.05 0.56 0.29 -0.55 8.25 8.50 1izzA1 ILE 243 HA -0.08 0.14 0.44 -0.75 4.18 3.93 1izzA1 ILE 243 HB -0.15 -0.11 -0.05 -0.04 1.89 1.54 1izzA1 ILE 243 HG12 -0.15 0.15 -0.07 -0.04 1.49 1.38 1izzA1 ILE 243 HG13 -0.66 -0.03 -0.18 -0.04 1.21 0.30 1izzA1 ILE 243 HG23 -0.16 -0.01 -0.11 -0.04 0.93 0.61 1izzA1 ILE 243 HD13 -0.12 0.01 -0.15 -0.04 0.88 0.58 1izzA1 ASN 244 H -0.05 0.02 0.06 -0.55 8.53 8.01 1izzA1 ASN 244 HA -0.06 0.32 1.11 -0.75 4.76 5.37 1izzA1 ASN 244 HB2 -0.06 -0.12 0.17 -0.04 2.88 2.83 1izzA1 ASN 244 HB3 -0.04 0.03 -0.01 -0.04 2.79 2.72 1izzA1 ASN 244 HD21 -0.01 0.02 -0.00 -0.04 7.03 6.99 1izzA1 ASN 244 HD22 -0.04 0.22 0.10 -0.04 7.74 7.97 1izzA1 ASP 245 H -0.07 0.10 0.21 -0.55 8.40 8.10 1izzA1 ASP 245 HA -0.10 0.14 0.85 -0.75 4.63 4.76 1izzA1 ASP 245 HB2 -0.08 -0.03 0.17 -0.04 2.71 2.73 1izzA1 ASP 245 HB3 -0.07 0.09 -0.05 -0.04 2.70 2.64 1izzA1 ASP 246 H -0.09 0.10 0.17 -0.55 8.40 8.04 1izzA1 ASP 246 HA -0.14 0.17 0.73 -0.75 4.63 4.63 1izzA1 ASP 246 HB2 -0.08 0.01 0.16 -0.04 2.71 2.77 1izzA1 ASP 246 HB3 -0.07 0.10 -0.14 -0.04 2.70 2.54 1izzA1 ILE 247 H -0.10 0.24 0.19 -0.55 8.25 8.03 1izzA1 ILE 247 HA -0.03 0.06 0.81 -0.75 4.18 4.27 1izzA1 ILE 247 HB 0.05 -0.07 0.04 -0.04 1.89 1.87 1izzA1 ILE 247 HG12 -0.09 -0.02 0.19 -0.04 1.49 1.54 1izzA1 ILE 247 HG13 -0.13 0.06 0.07 -0.04 1.21 1.17 1izzA1 ILE 247 HG23 -0.12 0.02 0.02 -0.04 0.93 0.81 1izzA1 ILE 247 HD13 -0.05 0.02 0.03 -0.04 0.88 0.84 1izzA1 THR 248 H 0.02 -0.14 0.21 -0.55 8.28 7.82 1izzA1 THR 248 HA -0.07 0.24 0.64 -0.75 4.39 4.45 1izzA1 THR 248 HB -0.04 0.12 -0.25 -0.04 4.32 4.12 1izzA1 THR 248 HG23 -0.01 -0.05 -0.14 -0.04 1.22 0.99 1izzA1 GLY 249 H 0.09 -0.12 0.10 -0.55 8.43 7.96 1izzA1 GLY 249 HA2 0.15 -0.21 -0.01 -0.51 4.01 3.43 1izzA1 GLY 249 HA3 0.11 0.25 0.22 -0.51 4.01 4.08 1izzA1 ARG 250 H 0.04 -0.10 -0.39 -0.55 8.46 7.45 1izzA1 ARG 250 HA 0.04 0.20 0.69 -0.75 4.34 4.52 1izzA1 ARG 250 HB2 0.03 -0.10 -0.03 -0.04 1.90 1.75 1izzA1 ARG 250 HB3 0.04 0.13 0.04 -0.04 1.80 1.97 1izzA1 ARG 250 HG2 0.02 0.07 -0.04 -0.04 1.67 1.68 1izzA1 ARG 250 HG3 0.01 -0.00 -0.13 -0.04 1.67 1.51 1izzA1 ARG 250 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1izzA1 ARG 250 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.09 1izzA1 VAL 251 H 0.06 0.21 0.20 -0.55 8.24 8.16 1izzA1 VAL 251 HA 0.09 0.14 0.99 -0.75 4.13 4.60 1izzA1 VAL 251 HB 0.04 -0.00 0.03 -0.04 2.12 2.15 1izzA1 VAL 251 HG13 0.05 0.16 0.08 -0.04 0.97 1.22 1izzA1 VAL 251 HG23 0.04 -0.03 -0.19 -0.04 0.95 0.73 1izzA1 HIS 252 H 0.14 0.55 0.31 -0.55 8.41 8.86 1izzA1 HIS 252 HA 0.04 0.15 0.78 -0.75 4.63 4.85 1izzA1 HIS 252 HB2 0.04 -0.02 -0.26 -0.04 3.26 2.98 1izzA1 HIS 252 HB3 0.06 -0.10 -0.00 -0.04 3.20 3.12 1izzA1 HIS 252 HD2 0.07 0.15 -0.38 -0.04 6.97 6.77 1izzA1 HIS 252 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 1izzA1 LYS 253 H -0.43 0.23 0.15 -0.55 8.42 7.82 1izzA1 LYS 253 HA -0.05 0.28 1.08 -0.75 4.32 4.87 1izzA1 LYS 253 HB2 -0.01 0.02 -0.02 -0.04 1.87 1.82 1izzA1 LYS 253 HB3 -0.07 -0.04 0.08 -0.04 1.79 1.72 1izzA1 LYS 253 HG2 -0.00 0.03 -0.05 -0.04 1.46 1.40 1izzA1 LYS 253 HG3 -0.07 -0.01 -0.13 -0.04 1.46 1.21 1izzA1 LYS 253 HD2 0.01 0.08 -0.42 -0.04 1.69 1.33 1izzA1 LYS 253 HD3 0.09 0.04 -0.17 -0.04 1.68 1.59 1izzA1 LYS 253 HE2 0.00 -0.11 -0.05 -0.04 2.99 2.79 1izzA1 LYS 253 HE3 0.05 -0.25 -0.02 -0.04 2.99 2.73 1izzA1 ASP 254 H 0.01 0.81 0.18 -0.55 8.40 8.86 1izzA1 ASP 254 HA -0.06 0.12 0.95 -0.75 4.63 4.88 1izzA1 ASP 254 HB2 0.07 -0.00 0.00 -0.04 2.71 2.74 1izzA1 ASP 254 HB3 0.18 0.12 0.27 -0.04 2.70 3.23 1izzA1 ARG 255 H -0.01 0.16 0.01 -0.55 8.46 8.06 1izzA1 ARG 255 HA -0.01 0.00 0.34 -0.75 4.34 3.92 1izzA1 ARG 255 HB2 -0.03 0.08 0.12 -0.04 1.90 2.03 1izzA1 ARG 255 HB3 -0.05 -0.02 0.09 -0.04 1.80 1.78 1izzA1 ARG 255 HG2 -0.05 -0.06 -0.62 -0.04 1.67 0.91 1izzA1 ARG 255 HG3 0.06 0.09 0.07 -0.04 1.67 1.85 1izzA1 ARG 255 HD2 -0.12 0.00 -0.00 -0.04 3.22 3.07 1izzA1 ARG 255 HD3 -0.19 -0.05 -0.05 -0.04 3.22 2.89 1izzA1 LYS 256 H 0.05 0.02 -0.15 -0.55 8.42 7.78 1izzA1 LYS 256 HA -0.11 -0.04 0.25 -0.75 4.32 3.66 1izzA1 LYS 256 HB2 -0.13 0.23 0.38 -0.04 1.87 2.31 1izzA1 LYS 256 HB3 -0.49 0.06 0.05 -0.04 1.79 1.37 1izzA1 LYS 256 HG2 -0.16 -0.12 -0.88 -0.04 1.46 0.26 1izzA1 LYS 256 HG3 -0.30 0.11 -0.16 -0.04 1.46 1.07 1izzA1 LYS 256 HD2 -0.77 -0.12 -0.08 -0.04 1.69 0.69 1izzA1 LYS 256 HD3 -0.28 -0.06 -0.14 -0.04 1.68 1.16 1izzA1 LYS 256 HE2 -1.21 0.05 -0.19 -0.04 2.99 1.59 1izzA1 LYS 256 HE3 -0.84 -0.04 -0.06 -0.04 2.99 2.01 1izzA1 LEU 257 H 0.11 0.54 -0.54 -0.55 8.37 7.93 1izzA1 LEU 257 HA 0.06 0.28 0.93 -0.75 4.35 4.87 1izzA1 LEU 257 HB2 -0.10 0.06 0.07 -0.04 1.64 1.63 1izzA1 LEU 257 HB3 0.18 0.02 0.27 -0.04 1.64 2.06 1izzA1 LEU 257 HG 0.12 -0.10 -0.18 -0.04 1.64 1.44 1izzA1 LEU 257 HD13 -0.05 0.07 -0.01 -0.04 0.93 0.90 1izzA1 LEU 257 HD23 -0.08 -0.00 -0.10 -0.04 0.89 0.66 1izzA1 LEU 258 H 0.16 0.59 0.26 -0.55 8.37 8.83 1izzA1 LEU 258 HA 0.09 0.21 1.12 -0.75 4.35 5.01 1izzA1 LEU 258 HB2 0.09 -0.05 0.12 -0.04 1.64 1.76 1izzA1 LEU 258 HB3 0.05 -0.03 0.01 -0.04 1.64 1.63 1izzA1 LEU 258 HG 0.22 0.09 -0.29 -0.04 1.64 1.62 1izzA1 LEU 258 HD13 -0.07 -0.01 -0.16 -0.04 0.93 0.65 1izzA1 LEU 258 HD23 0.08 -0.00 -0.20 -0.04 0.89 0.74 1izzA1 THR 259 H 0.12 0.61 0.46 -0.55 8.28 8.92 1izzA1 THR 259 HA 0.14 0.38 1.27 -0.75 4.39 5.43 1izzA1 THR 259 HB 0.15 0.14 0.24 -0.04 4.32 4.81 1izzA1 THR 259 HG23 0.23 -0.00 -0.23 -0.04 1.22 1.18 1izzA1 GLY 260 H 0.10 0.46 0.53 -0.55 8.43 8.97 1izzA1 GLY 260 HA2 0.08 0.21 0.87 -0.51 4.01 4.66 1izzA1 GLY 260 HA3 0.07 -0.04 0.33 -0.51 4.01 3.86 1izzA1 ASP 261 H 0.07 0.28 0.15 -0.55 8.40 8.36 1izzA1 ASP 261 HA 0.08 0.25 0.70 -0.75 4.63 4.90 1izzA1 ASP 261 HB2 0.02 0.15 0.02 -0.04 2.71 2.86 1izzA1 ASP 261 HB3 0.04 0.09 -0.01 -0.04 2.70 2.78 1izzA1 SER 262 H 0.06 0.25 0.02 -0.55 8.46 8.24 1izzA1 SER 262 HA -0.00 0.06 0.47 -0.75 4.49 4.26 1izzA1 SER 262 HB2 0.08 0.11 0.26 -0.04 3.95 4.36 1izzA1 SER 262 HB3 0.25 0.38 0.05 -0.04 3.93 4.57 1izzA1 PRO 263 HA -0.24 0.02 0.48 -0.51 4.44 4.20 1izzA1 PRO 263 HB2 -0.69 0.20 0.07 -0.04 2.28 1.81 1izzA1 PRO 263 HB3 -0.39 0.01 0.15 -0.04 2.02 1.75 1izzA1 PRO 263 HG2 -0.60 0.25 0.16 -0.04 2.03 1.80 1izzA1 PRO 263 HG3 -0.99 -0.08 0.14 -0.04 2.03 1.05 1izzA1 PRO 263 HD2 -0.60 0.22 0.27 -0.04 3.68 3.53 1izzA1 PRO 263 HD3 -0.29 0.08 0.29 -0.04 3.65 3.69 1izzA1 PHE 264 H -0.50 0.12 -0.24 -0.55 8.34 7.18 1izzA1 PHE 264 HA 0.03 0.18 0.38 -0.75 4.62 4.45 1izzA1 PHE 264 HB2 0.02 -0.18 -0.04 -0.04 3.15 2.91 1izzA1 PHE 264 HB3 0.03 0.15 0.04 -0.04 3.06 3.23 1izzA1 PHE 264 HD2 0.04 -0.05 -0.01 -0.04 7.28 7.21 1izzA1 PHE 264 HE2 0.06 0.07 0.01 -0.04 7.38 7.48 1izzA1 PHE 264 HZ 0.30 0.14 0.07 -0.04 7.32 7.79 1izzA1 ALA 265 H 0.06 0.31 -0.50 -0.55 8.40 7.73 1izzA1 ALA 265 HA 0.07 0.38 0.86 -0.75 4.34 4.90 1izzA1 ALA 265 HB3 0.07 -0.07 -0.08 -0.04 1.41 1.29 1izzA1 ALA 266 H 0.00 0.42 -0.25 -0.55 8.40 8.03 1izzA1 ALA 266 HA 0.03 0.06 0.36 -0.75 4.34 4.04 1izzA1 ALA 266 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 1izzA1 ASN 267 H 0.03 0.19 -0.17 -0.55 8.53 8.03 1izzA1 ASN 267 HA 0.01 0.08 0.34 -0.75 4.76 4.44 1izzA1 ASN 267 HB2 0.05 -0.06 -0.08 -0.04 2.88 2.76 1izzA1 ASN 267 HB3 0.04 0.06 0.03 -0.04 2.79 2.87 1izzA1 ASN 267 HD21 0.09 -0.13 0.04 -0.04 7.03 6.99 1izzA1 ASN 267 HD22 0.04 0.06 -0.09 -0.04 7.74 7.71 1izzA1 ALA 268 H 0.01 0.12 -0.23 -0.55 8.40 7.75 1izzA1 ALA 268 HA -0.03 0.06 0.36 -0.75 4.34 3.98 1izzA1 ALA 268 HB3 0.02 0.03 0.11 -0.04 1.41 1.54 1izzA1 LEU 269 H -0.01 0.65 -0.24 -0.55 8.37 8.22 1izzA1 LEU 269 HA -0.01 0.02 0.38 -0.75 4.35 3.98 1izzA1 LEU 269 HB2 0.03 0.06 0.04 -0.04 1.64 1.73 1izzA1 LEU 269 HB3 -0.00 0.07 0.05 -0.04 1.64 1.72 1izzA1 LEU 269 HG 0.07 0.01 -0.34 -0.04 1.64 1.34 1izzA1 LEU 269 HD13 0.11 -0.02 -0.20 -0.04 0.93 0.78 1izzA1 LEU 269 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.71 1izzA1 GLY 270 H -0.11 0.54 -0.16 -0.55 8.43 8.16 1izzA1 GLY 270 HA2 -0.18 -0.01 0.35 -0.51 4.01 3.66 1izzA1 GLY 270 HA3 -0.28 0.03 0.26 -0.51 4.01 3.50 1izzA1 LYS 271 H -0.26 0.38 -0.43 -0.55 8.42 7.56 1izzA1 LYS 271 HA -0.09 0.10 0.52 -0.75 4.32 4.10 1izzA1 LYS 271 HB2 -0.07 0.09 0.14 -0.04 1.87 1.99 1izzA1 LYS 271 HB3 0.01 -0.01 0.04 -0.04 1.79 1.78 1izzA1 LYS 271 HG2 -0.01 0.10 -0.01 -0.04 1.46 1.49 1izzA1 LYS 271 HG3 -0.29 0.14 -0.02 -0.04 1.46 1.25 1izzA1 LYS 271 HD2 0.05 0.05 0.04 -0.04 1.69 1.79 1izzA1 LYS 271 HD3 0.09 -0.23 0.02 -0.04 1.68 1.52 1izzA1 LYS 271 HE2 -0.02 -0.06 -0.15 -0.04 2.99 2.73 1izzA1 LYS 271 HE3 -0.00 0.07 0.03 -0.04 2.99 3.04 1izzA1 LEU 272 H -0.07 0.44 -0.03 -0.55 8.37 8.16 1izzA1 LEU 272 HA -0.02 0.01 0.40 -0.75 4.35 3.98 1izzA1 LEU 272 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 1izzA1 LEU 272 HB3 -0.04 0.12 0.21 -0.04 1.64 1.88 1izzA1 LEU 272 HG -0.02 0.01 -0.27 -0.04 1.64 1.31 1izzA1 LEU 272 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1izzA1 LEU 272 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.72 1izzA1 ALA 273 H -0.11 0.57 -0.10 -0.55 8.40 8.21 1izzA1 ALA 273 HA -0.24 -0.01 0.29 -0.75 4.34 3.62 1izzA1 ALA 273 HB3 -0.22 0.02 -0.02 -0.04 1.41 1.14 1izzA1 ALA 274 H -0.12 0.40 -0.32 -0.55 8.40 7.82 1izzA1 ALA 274 HA -0.14 0.01 0.27 -0.75 4.34 3.72 1izzA1 ALA 274 HB3 -0.10 0.04 0.06 -0.04 1.41 1.36 1izzA1 GLN 275 H -0.01 0.63 -0.11 -0.55 8.47 8.43 1izzA1 GLN 275 HA 0.05 0.03 0.44 -0.75 4.36 4.12 1izzA1 GLN 275 HB2 0.01 0.03 0.20 -0.04 2.15 2.35 1izzA1 GLN 275 HB3 0.04 -0.06 0.02 -0.04 2.02 1.98 1izzA1 GLN 275 HG2 0.10 -0.03 0.03 -0.04 2.40 2.46 1izzA1 GLN 275 HG3 0.10 0.13 0.11 -0.04 2.39 2.69 1izzA1 GLN 275 HE21 0.04 -0.07 -0.04 -0.04 6.97 6.85 1izzA1 GLN 275 HE22 0.08 0.02 -0.01 -0.04 7.69 7.74 1izzA1 GLU 276 H -0.06 0.69 0.05 -0.55 8.60 8.73 1izzA1 GLU 276 HA 0.04 -0.01 0.35 -0.75 4.29 3.91 1izzA1 GLU 276 HB2 -0.07 0.17 0.10 -0.04 2.09 2.25 1izzA1 GLU 276 HB3 -0.24 0.02 -0.03 -0.04 1.99 1.71 1izzA1 GLU 276 HG2 0.21 -0.09 -0.07 -0.04 2.34 2.35 1izzA1 GLU 276 HG3 0.20 0.03 -0.01 -0.04 2.34 2.52 1izzA1 MET 277 H -0.32 0.73 -0.09 -0.55 8.47 8.25 1izzA1 MET 277 HA -0.10 0.04 0.41 -0.75 4.52 4.12 1izzA1 MET 277 HB2 -0.37 0.12 0.03 -0.04 2.15 1.89 1izzA1 MET 277 HB3 -0.41 -0.02 -0.07 -0.04 2.03 1.49 1izzA1 MET 277 HG2 -1.54 -0.01 -0.05 -0.04 2.63 0.99 1izzA1 MET 277 HG3 -0.97 0.02 0.01 -0.04 2.56 1.59 1izzA1 MET 277 HE3 -0.46 -0.03 -0.18 -0.04 2.10 1.39 1izzA1 LEU 278 H 0.03 0.57 -0.14 -0.55 8.37 8.29 1izzA1 LEU 278 HA 0.20 -0.02 0.42 -0.75 4.35 4.20 1izzA1 LEU 278 HB2 0.03 0.56 0.31 -0.04 1.64 2.50 1izzA1 LEU 278 HB3 0.07 -0.05 0.06 -0.04 1.64 1.68 1izzA1 LEU 278 HG 0.06 0.04 0.03 -0.04 1.64 1.72 1izzA1 LEU 278 HD13 0.02 -0.03 0.09 -0.04 0.93 0.97 1izzA1 LEU 278 HD23 -0.05 -0.04 -0.06 -0.04 0.89 0.70 1izzA1 ALA 279 H 0.06 0.77 -0.08 -0.55 8.40 8.61 1izzA1 ALA 279 HA 0.06 -0.01 0.41 -0.75 4.34 4.05 1izzA1 ALA 279 HB3 0.05 -0.02 0.08 -0.04 1.41 1.48 1izzA1 ALA 280 H 0.10 0.26 -0.56 -0.55 8.40 7.66 1izzA1 ALA 280 HA -0.04 0.03 0.64 -0.75 4.34 4.22 1izzA1 ALA 280 HB3 0.06 -0.02 0.11 -0.04 1.41 1.52 1izzA1 TYR 281 H 0.18 0.32 -0.35 -0.55 8.29 7.89 1izzA1 TYR 281 HA 0.07 0.17 0.80 -0.75 4.56 4.85 1izzA1 TYR 281 HB2 0.09 0.12 0.07 -0.04 3.06 3.30 1izzA1 TYR 281 HB3 0.19 -0.14 0.08 -0.04 2.98 3.07 1izzA1 TYR 281 HD2 0.08 0.11 -0.01 -0.04 7.15 7.30 1izzA1 TYR 281 HE2 -0.10 -0.05 -0.03 -0.04 6.85 6.63