============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 13 0.900 -3.327 12.887 -5.937 -99.200 -91.000 PHE 14 1.000 4.219 9.144 -8.189 -99.200 -91.000 PHE 18 1.000 -1.016 -3.969 -2.819 -99.200 -91.000 TYR 25 0.840 -12.624 -9.427 -7.551 -99.200 -91.000 TYR 37 0.840 -16.098 -2.308 -2.841 -99.200 -91.000 PHE 52 1.000 0.875 4.668 2.281 -99.200 -91.000 TYR 60 0.840 9.193 15.741 1.828 -99.200 -91.000 PHE 61 1.000 2.462 7.548 1.003 -99.200 -91.000 PHE 69 1.000 -10.143 -4.356 -2.883 -99.200 -91.000 HIS 78 0.900 -3.707 -15.416 -6.891 -99.200 -91.000 PHE 87 1.000 4.225 10.318 -1.679 -99.200 -91.000 TYR 100 0.840 7.728 -2.269 -7.039 -99.200 -91.000 PHE 103 1.000 3.437 -2.722 -0.743 -99.200 -91.000 HIS 108 0.900 10.856 -11.272 4.769 -99.200 -91.000 PHE 116 1.000 -5.482 -8.229 4.192 -99.200 -91.000 PHE 124 1.000 4.987 -0.923 -12.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ivzA2 GLY 1 HA2 0.00 -0.13 0.11 -0.51 4.01 3.49 1ivzA2 GLY 1 HA3 0.01 0.03 0.17 -0.51 4.01 3.71 1ivzA2 SER 2 H 0.00 -0.07 -0.09 -0.55 8.46 7.75 1ivzA2 SER 2 HA 0.01 0.16 0.56 -0.75 4.49 4.46 1ivzA2 SER 2 HB2 0.00 0.13 -0.34 -0.04 3.95 3.70 1ivzA2 SER 2 HB3 0.00 -0.13 -0.03 -0.04 3.93 3.73 1ivzA2 SER 3 H -0.00 -0.04 0.05 -0.55 8.46 7.92 1ivzA2 SER 3 HA 0.00 0.15 0.54 -0.75 4.49 4.43 1ivzA2 SER 3 HB2 0.00 0.17 -0.05 -0.04 3.95 4.03 1ivzA2 SER 3 HB3 -0.00 -0.09 -0.04 -0.04 3.93 3.77 1ivzA2 GLY 4 H -0.00 0.04 0.09 -0.55 8.43 8.02 1ivzA2 GLY 4 HA2 -0.01 0.14 0.43 -0.51 4.01 4.06 1ivzA2 GLY 4 HA3 -0.01 0.01 0.41 -0.51 4.01 3.91 1ivzA2 SER 5 H -0.01 0.14 0.05 -0.55 8.46 8.09 1ivzA2 SER 5 HA -0.01 0.13 0.54 -0.75 4.49 4.39 1ivzA2 SER 5 HB2 -0.02 -0.04 0.18 -0.04 3.95 4.03 1ivzA2 SER 5 HB3 -0.02 0.13 0.16 -0.04 3.93 4.15 1ivzA2 SER 6 H -0.01 0.45 -0.14 -0.55 8.46 8.22 1ivzA2 SER 6 HA -0.00 0.23 0.65 -0.75 4.49 4.62 1ivzA2 SER 6 HB2 0.00 -0.24 -0.20 -0.04 3.95 3.46 1ivzA2 SER 6 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.91 1ivzA2 GLY 7 H -0.01 0.07 -0.01 -0.55 8.43 7.94 1ivzA2 GLY 7 HA2 -0.00 0.22 0.85 -0.51 4.01 4.57 1ivzA2 GLY 7 HA3 -0.00 -0.04 0.37 -0.51 4.01 3.83 1ivzA2 SER 8 H -0.01 0.14 0.13 -0.55 8.46 8.17 1ivzA2 SER 8 HA -0.01 0.02 0.31 -0.75 4.49 4.05 1ivzA2 SER 8 HB2 -0.02 0.12 -0.43 -0.04 3.95 3.58 1ivzA2 SER 8 HB3 -0.02 0.05 0.19 -0.04 3.93 4.11 1ivzA2 SER 9 H -0.01 -0.05 -0.29 -0.55 8.46 7.56 1ivzA2 SER 9 HA -0.02 -0.04 0.29 -0.75 4.49 3.97 1ivzA2 SER 9 HB2 -0.01 -0.06 -0.04 -0.04 3.95 3.80 1ivzA2 SER 9 HB3 -0.03 0.24 -0.04 -0.04 3.93 4.05 1ivzA2 SER 10 H -0.03 0.05 -0.12 -0.55 8.46 7.81 1ivzA2 SER 10 HA -0.07 0.19 0.67 -0.75 4.49 4.53 1ivzA2 SER 10 HB2 -0.04 0.07 -0.13 -0.04 3.95 3.82 1ivzA2 SER 10 HB3 -0.03 0.02 0.04 -0.04 3.93 3.92 1ivzA2 SER 11 H -0.09 0.06 -0.61 -0.55 8.46 7.28 1ivzA2 SER 11 HA -0.06 0.30 0.66 -0.75 4.49 4.63 1ivzA2 SER 11 HB2 -0.01 -0.00 -0.16 -0.04 3.95 3.73 1ivzA2 SER 11 HB3 0.03 0.05 -0.72 -0.04 3.93 3.25 1ivzA2 GLN 12 H -0.12 0.16 0.03 -0.55 8.47 7.99 1ivzA2 GLN 12 HA -0.36 0.15 0.65 -0.75 4.36 4.05 1ivzA2 GLN 12 HB2 -0.49 0.00 0.06 -0.04 2.15 1.68 1ivzA2 GLN 12 HB3 -0.25 0.04 0.01 -0.04 2.02 1.78 1ivzA2 GLN 12 HG2 -0.24 -0.02 0.03 -0.04 2.40 2.13 1ivzA2 GLN 12 HG3 -0.45 0.02 -0.23 -0.04 2.39 1.70 1ivzA2 GLN 12 HE21 -0.16 0.17 -0.18 -0.04 6.97 6.76 1ivzA2 GLN 12 HE22 -0.15 -0.24 -0.16 -0.04 7.69 7.10 1ivzA2 HIS 13 H -0.40 0.18 0.20 -0.55 8.41 7.84 1ivzA2 HIS 13 HA -0.16 0.27 0.92 -0.75 4.63 4.91 1ivzA2 HIS 13 HB2 -0.16 -0.02 0.07 -0.04 3.26 3.10 1ivzA2 HIS 13 HB3 -0.09 -0.05 -0.07 -0.04 3.20 2.94 1ivzA2 HIS 13 HD2 -0.07 0.13 -0.19 -0.04 6.97 6.80 1ivzA2 HIS 13 HE1 -0.04 -0.01 -0.06 -0.04 7.75 7.59 1ivzA2 PHE 14 H 0.09 0.35 -0.00 -0.55 8.34 8.23 1ivzA2 PHE 14 HA 0.01 -0.07 0.98 -0.75 4.62 4.79 1ivzA2 PHE 14 HB2 -0.01 0.10 0.05 -0.04 3.15 3.25 1ivzA2 PHE 14 HB3 0.00 0.03 -0.11 -0.04 3.06 2.94 1ivzA2 PHE 14 HD2 -0.20 0.03 -0.21 -0.04 7.28 6.86 1ivzA2 PHE 14 HE2 -0.24 -0.04 -0.04 -0.04 7.38 7.02 1ivzA2 PHE 14 HZ -0.15 0.01 0.04 -0.04 7.32 7.18 1ivzA2 ASN 15 H 0.18 0.35 0.32 -0.55 8.53 8.83 1ivzA2 ASN 15 HA 0.09 0.06 0.62 -0.75 4.76 4.77 1ivzA2 ASN 15 HB2 0.10 0.02 0.04 -0.04 2.88 3.00 1ivzA2 ASN 15 HB3 0.11 -0.07 0.05 -0.04 2.79 2.85 1ivzA2 ASN 15 HD21 0.05 0.06 0.01 -0.04 7.03 7.11 1ivzA2 ASN 15 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.70 1ivzA2 LEU 16 H 0.11 0.49 0.40 -0.55 8.37 8.82 1ivzA2 LEU 16 HA 0.13 0.15 0.84 -0.75 4.35 4.71 1ivzA2 LEU 16 HB2 0.15 -0.07 -0.08 -0.04 1.64 1.60 1ivzA2 LEU 16 HB3 0.16 -0.22 -0.25 -0.04 1.64 1.28 1ivzA2 LEU 16 HG 0.19 0.03 -0.25 -0.04 1.64 1.56 1ivzA2 LEU 16 HD13 -0.06 0.03 -0.10 -0.04 0.93 0.76 1ivzA2 LEU 16 HD23 0.13 -0.02 -0.15 -0.04 0.89 0.81 1ivzA2 ASN 17 H 0.20 0.50 0.36 -0.55 8.53 9.04 1ivzA2 ASN 17 HA 0.13 0.19 0.76 -0.75 4.76 5.08 1ivzA2 ASN 17 HB2 0.16 0.07 0.02 -0.04 2.88 3.08 1ivzA2 ASN 17 HB3 0.10 -0.06 0.03 -0.04 2.79 2.82 1ivzA2 ASN 17 HD21 0.12 -0.06 -0.71 -0.04 7.03 6.34 1ivzA2 ASN 17 HD22 0.06 -0.06 -0.18 -0.04 7.74 7.52 1ivzA2 PHE 18 H -0.07 0.26 0.13 -0.55 8.34 8.11 1ivzA2 PHE 18 HA 0.11 0.14 0.19 -0.75 4.62 4.31 1ivzA2 PHE 18 HB2 0.17 0.11 -0.01 -0.04 3.15 3.38 1ivzA2 PHE 18 HB3 0.10 0.15 0.08 -0.04 3.06 3.34 1ivzA2 PHE 18 HD2 0.07 -0.01 -0.38 -0.04 7.28 6.92 1ivzA2 PHE 18 HE2 0.06 -0.01 -0.14 -0.04 7.38 7.25 1ivzA2 PHE 18 HZ 0.04 0.01 -0.10 -0.04 7.32 7.23 1ivzA2 THR 19 H 0.11 0.19 -0.04 -0.55 8.28 7.99 1ivzA2 THR 19 HA -0.06 0.06 0.52 -0.75 4.39 4.16 1ivzA2 THR 19 HB 0.04 -0.02 0.05 -0.04 4.32 4.35 1ivzA2 THR 19 HG23 0.04 -0.00 -0.26 -0.04 1.22 0.96 1ivzA2 ILE 20 H -0.04 0.54 0.33 -0.55 8.25 8.54 1ivzA2 ILE 20 HA 0.08 0.10 1.00 -0.75 4.18 4.61 1ivzA2 ILE 20 HB 0.04 -0.02 0.22 -0.04 1.89 2.09 1ivzA2 ILE 20 HG12 0.24 0.06 -0.10 -0.04 1.49 1.65 1ivzA2 ILE 20 HG13 -0.15 0.11 0.03 -0.04 1.21 1.16 1ivzA2 ILE 20 HG23 0.20 0.05 -0.12 -0.04 0.93 1.02 1ivzA2 ILE 20 HD13 -0.04 -0.01 0.00 -0.04 0.88 0.79 1ivzA2 THR 21 H -0.02 0.31 0.29 -0.55 8.28 8.31 1ivzA2 THR 21 HA 0.00 0.08 0.68 -0.75 4.39 4.40 1ivzA2 THR 21 HB -0.11 0.03 0.13 -0.04 4.32 4.33 1ivzA2 THR 21 HG23 -0.69 -0.03 -0.09 -0.04 1.22 0.36 1ivzA2 ASN 22 H 0.08 -0.10 -0.52 -0.55 8.53 7.44 1ivzA2 ASN 22 HA 0.03 0.22 0.90 -0.75 4.76 5.17 1ivzA2 ASN 22 HB2 0.05 0.20 -0.02 -0.04 2.88 3.07 1ivzA2 ASN 22 HB3 0.08 -0.05 -0.01 -0.04 2.79 2.77 1ivzA2 ASN 22 HD21 -0.29 -0.02 0.05 -0.04 7.03 6.72 1ivzA2 ASN 22 HD22 -0.20 0.05 -0.00 -0.04 7.74 7.54 1ivzA2 LEU 23 H 0.11 -0.10 -0.01 -0.55 8.37 7.82 1ivzA2 LEU 23 HA 0.05 0.15 0.55 -0.75 4.35 4.34 1ivzA2 LEU 23 HB2 0.14 -0.06 0.08 -0.04 1.64 1.76 1ivzA2 LEU 23 HB3 -0.03 -0.03 0.06 -0.04 1.64 1.60 1ivzA2 LEU 23 HG -0.19 -0.06 -0.06 -0.04 1.64 1.29 1ivzA2 LEU 23 HD13 -0.10 0.01 -0.34 -0.04 0.93 0.46 1ivzA2 LEU 23 HD23 0.13 0.01 0.00 -0.04 0.89 1.00 1ivzA2 PRO 24 HA 0.06 0.39 0.49 -0.51 4.44 4.87 1ivzA2 PRO 24 HB2 0.02 -0.01 0.01 -0.04 2.28 2.25 1ivzA2 PRO 24 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 1ivzA2 PRO 24 HG2 0.00 -0.10 0.14 -0.04 2.03 2.03 1ivzA2 PRO 24 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 1ivzA2 PRO 24 HD2 0.01 -0.05 0.23 -0.04 3.68 3.83 1ivzA2 PRO 24 HD3 0.01 0.44 0.35 -0.04 3.65 4.41 1ivzA2 TYR 25 H 0.15 0.34 -0.03 -0.55 8.29 8.20 1ivzA2 TYR 25 HA -0.03 -0.07 0.38 -0.75 4.56 4.09 1ivzA2 TYR 25 HB2 -0.00 0.36 0.15 -0.04 3.06 3.52 1ivzA2 TYR 25 HB3 0.00 -0.07 -0.00 -0.04 2.98 2.86 1ivzA2 TYR 25 HD2 -0.01 -0.04 -0.11 -0.04 7.15 6.95 1ivzA2 TYR 25 HE2 0.11 -0.02 -0.17 -0.04 6.85 6.73 1ivzA2 SER 26 H -0.40 0.07 0.17 -0.55 8.46 7.75 1ivzA2 SER 26 HA -0.09 0.28 0.70 -0.75 4.49 4.62 1ivzA2 SER 26 HB2 -0.08 -0.16 0.04 -0.04 3.95 3.71 1ivzA2 SER 26 HB3 -0.05 -0.11 0.19 -0.04 3.93 3.91 1ivzA2 GLN 27 H -0.07 0.23 0.14 -0.55 8.47 8.23 1ivzA2 GLN 27 HA -0.08 0.17 0.39 -0.75 4.36 4.09 1ivzA2 GLN 27 HB2 -0.03 -0.04 0.12 -0.04 2.15 2.16 1ivzA2 GLN 27 HB3 -0.03 0.07 -0.01 -0.04 2.02 2.01 1ivzA2 GLN 27 HG2 -0.02 0.06 0.02 -0.04 2.40 2.42 1ivzA2 GLN 27 HG3 -0.03 -0.00 0.02 -0.04 2.39 2.34 1ivzA2 GLN 27 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 1ivzA2 GLN 27 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 1ivzA2 ASP 28 H -0.06 0.07 -0.17 -0.55 8.40 7.70 1ivzA2 ASP 28 HA 0.00 0.15 0.41 -0.75 4.63 4.45 1ivzA2 ASP 28 HB2 -0.01 0.03 0.03 -0.04 2.71 2.72 1ivzA2 ASP 28 HB3 0.03 -0.17 0.06 -0.04 2.70 2.57 1ivzA2 ILE 29 H -0.09 0.06 -0.23 -0.55 8.25 7.43 1ivzA2 ILE 29 HA 0.20 0.03 0.38 -0.75 4.18 4.04 1ivzA2 ILE 29 HB -0.34 -0.04 0.02 -0.04 1.89 1.48 1ivzA2 ILE 29 HG12 -0.08 -0.13 -0.02 -0.04 1.49 1.23 1ivzA2 ILE 29 HG13 -0.11 0.16 -0.07 -0.04 1.21 1.16 1ivzA2 ILE 29 HG23 0.01 0.02 -0.04 -0.04 0.93 0.89 1ivzA2 ILE 29 HD13 -0.02 -0.05 -0.26 -0.04 0.88 0.50 1ivzA2 ALA 30 H -0.17 0.16 -0.66 -0.55 8.40 7.18 1ivzA2 ALA 30 HA 0.13 0.15 0.65 -0.75 4.34 4.51 1ivzA2 ALA 30 HB3 -0.19 -0.01 0.08 -0.04 1.41 1.25 1ivzA2 GLN 31 H 0.14 0.17 -0.84 -0.55 8.47 7.39 1ivzA2 GLN 31 HA -0.07 0.12 0.50 -0.75 4.36 4.16 1ivzA2 GLN 31 HB2 -0.03 0.17 -0.06 -0.04 2.15 2.19 1ivzA2 GLN 31 HB3 -0.07 -0.11 -0.03 -0.04 2.02 1.77 1ivzA2 GLN 31 HG2 -0.02 0.21 0.28 -0.04 2.40 2.83 1ivzA2 GLN 31 HG3 -0.02 -0.04 -0.07 -0.04 2.39 2.22 1ivzA2 GLN 31 HE21 -0.01 0.04 0.04 -0.04 6.97 6.99 1ivzA2 GLN 31 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 1ivzA2 PRO 32 HA -1.93 0.01 0.42 -0.51 4.44 2.44 1ivzA2 PRO 32 HB2 -0.31 0.04 0.25 -0.04 2.28 2.22 1ivzA2 PRO 32 HB3 -0.68 0.05 0.14 -0.04 2.02 1.49 1ivzA2 PRO 32 HG2 -0.17 0.03 0.08 -0.04 2.03 1.93 1ivzA2 PRO 32 HG3 -0.14 0.05 0.09 -0.04 2.03 1.99 1ivzA2 PRO 32 HD2 -0.14 0.13 0.11 -0.04 3.68 3.74 1ivzA2 PRO 32 HD3 -0.15 0.14 0.05 -0.04 3.65 3.64 1ivzA2 SER 33 H -0.25 0.68 0.33 -0.55 8.46 8.68 1ivzA2 SER 33 HA -0.08 0.10 0.46 -0.75 4.49 4.22 1ivzA2 SER 33 HB2 -0.09 0.15 -0.17 -0.04 3.95 3.80 1ivzA2 SER 33 HB3 -0.07 -0.02 -0.12 -0.04 3.93 3.68 1ivzA2 THR 34 H -0.02 0.11 0.30 -0.55 8.28 8.12 1ivzA2 THR 34 HA 0.02 0.28 0.90 -0.75 4.39 4.83 1ivzA2 THR 34 HB 0.03 -0.10 0.24 -0.04 4.32 4.45 1ivzA2 THR 34 HG23 -0.01 0.15 -0.10 -0.04 1.22 1.23 1ivzA2 THR 35 H 0.04 0.20 0.21 -0.55 8.28 8.18 1ivzA2 THR 35 HA 0.06 0.20 0.64 -0.75 4.39 4.54 1ivzA2 THR 35 HB 0.03 0.00 0.08 -0.04 4.32 4.39 1ivzA2 THR 35 HG23 0.03 0.02 0.03 -0.04 1.22 1.27 1ivzA2 LYS 36 H 0.06 0.07 0.04 -0.55 8.42 8.04 1ivzA2 LYS 36 HA 0.05 0.16 0.47 -0.75 4.32 4.23 1ivzA2 LYS 36 HB2 0.03 -0.02 0.12 -0.04 1.87 1.96 1ivzA2 LYS 36 HB3 0.04 -0.01 -0.14 -0.04 1.79 1.64 1ivzA2 LYS 36 HG2 0.02 0.04 0.04 -0.04 1.46 1.52 1ivzA2 LYS 36 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1ivzA2 LYS 36 HD2 0.01 -0.07 0.04 -0.04 1.69 1.63 1ivzA2 LYS 36 HD3 0.01 0.05 0.04 -0.04 1.68 1.75 1ivzA2 LYS 36 HE2 -0.01 0.06 0.01 -0.04 2.99 3.01 1ivzA2 LYS 36 HE3 -0.03 -0.12 -0.05 -0.04 2.99 2.75 1ivzA2 TYR 37 H 0.18 0.01 -0.41 -0.55 8.29 7.52 1ivzA2 TYR 37 HA 0.10 0.09 0.34 -0.75 4.56 4.34 1ivzA2 TYR 37 HB2 0.04 0.40 0.11 -0.04 3.06 3.58 1ivzA2 TYR 37 HB3 0.04 -0.09 0.14 -0.04 2.98 3.04 1ivzA2 TYR 37 HD2 0.08 0.02 -0.19 -0.04 7.15 7.03 1ivzA2 TYR 37 HE2 0.06 0.05 -0.03 -0.04 6.85 6.89 1ivzA2 GLN 38 H 0.27 0.28 -0.13 -0.55 8.47 8.35 1ivzA2 GLN 38 HA 0.13 0.09 0.39 -0.75 4.36 4.22 1ivzA2 GLN 38 HB2 0.13 0.08 0.12 -0.04 2.15 2.45 1ivzA2 GLN 38 HB3 0.10 0.03 -0.03 -0.04 2.02 2.08 1ivzA2 GLN 38 HG2 0.11 0.03 0.01 -0.04 2.40 2.51 1ivzA2 GLN 38 HG3 0.26 -0.00 -0.00 -0.04 2.39 2.60 1ivzA2 GLN 38 HE21 0.14 0.03 -0.05 -0.04 6.97 7.05 1ivzA2 GLN 38 HE22 -0.01 0.02 -0.18 -0.04 7.69 7.48 1ivzA2 GLN 39 H 0.09 0.24 -0.50 -0.55 8.47 7.74 1ivzA2 GLN 39 HA 0.05 0.06 0.38 -0.75 4.36 4.10 1ivzA2 GLN 39 HB2 0.05 -0.01 0.29 -0.04 2.15 2.44 1ivzA2 GLN 39 HB3 0.05 -0.02 0.02 -0.04 2.02 2.02 1ivzA2 GLN 39 HG2 0.05 -0.03 0.07 -0.04 2.40 2.45 1ivzA2 GLN 39 HG3 0.04 -0.10 -0.07 -0.04 2.39 2.22 1ivzA2 GLN 39 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 1ivzA2 GLN 39 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1ivzA2 THR 40 H 0.04 0.50 -0.02 -0.55 8.28 8.25 1ivzA2 THR 40 HA 0.07 0.04 0.47 -0.75 4.39 4.22 1ivzA2 THR 40 HB -0.09 0.10 0.06 -0.04 4.32 4.35 1ivzA2 THR 40 HG23 -0.06 -0.02 0.00 -0.04 1.22 1.10 1ivzA2 LYS 41 H 0.04 0.40 -0.41 -0.55 8.42 7.90 1ivzA2 LYS 41 HA 0.21 -0.03 0.34 -0.75 4.32 4.08 1ivzA2 LYS 41 HB2 -0.19 0.17 0.09 -0.04 1.87 1.89 1ivzA2 LYS 41 HB3 -0.01 0.05 0.11 -0.04 1.79 1.90 1ivzA2 LYS 41 HG2 -0.04 -0.05 -0.11 -0.04 1.46 1.22 1ivzA2 LYS 41 HG3 -0.24 -0.05 -0.03 -0.04 1.46 1.10 1ivzA2 LYS 41 HD2 0.02 -0.05 -0.09 -0.04 1.69 1.53 1ivzA2 LYS 41 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.62 1ivzA2 LYS 41 HE2 -0.14 -0.00 -0.12 -0.04 2.99 2.69 1ivzA2 LYS 41 HE3 0.18 -0.02 -0.03 -0.04 2.99 3.09 1ivzA2 ARG 42 H 0.04 0.47 -0.42 -0.55 8.46 8.00 1ivzA2 ARG 42 HA 0.03 0.05 0.58 -0.75 4.34 4.24 1ivzA2 ARG 42 HB2 0.04 0.12 0.13 -0.04 1.90 2.15 1ivzA2 ARG 42 HB3 0.04 0.08 0.07 -0.04 1.80 1.95 1ivzA2 ARG 42 HG2 0.03 -0.02 -0.04 -0.04 1.67 1.61 1ivzA2 ARG 42 HG3 0.03 -0.05 0.08 -0.04 1.67 1.69 1ivzA2 ARG 42 HD2 0.03 -0.02 0.00 -0.04 3.22 3.19 1ivzA2 ARG 42 HD3 0.04 0.04 0.00 -0.04 3.22 3.26 1ivzA2 SER 43 H 0.03 0.30 -0.15 -0.55 8.46 8.10 1ivzA2 SER 43 HA 0.04 0.07 0.44 -0.75 4.49 4.28 1ivzA2 SER 43 HB2 0.09 0.08 0.21 -0.04 3.95 4.29 1ivzA2 SER 43 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 1ivzA2 ILE 44 H -0.09 0.63 -0.03 -0.55 8.25 8.20 1ivzA2 ILE 44 HA -0.24 0.06 0.40 -0.75 4.18 3.63 1ivzA2 ILE 44 HB 0.04 0.06 0.03 -0.04 1.89 1.97 1ivzA2 ILE 44 HG12 -0.69 -0.02 -0.00 -0.04 1.49 0.74 1ivzA2 ILE 44 HG13 -0.24 0.24 0.09 -0.04 1.21 1.25 1ivzA2 ILE 44 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.86 1ivzA2 ILE 44 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.73 1ivzA2 GLU 45 H 0.00 0.38 -0.31 -0.55 8.60 8.13 1ivzA2 GLU 45 HA 0.05 -0.05 0.33 -0.75 4.29 3.86 1ivzA2 GLU 45 HB2 0.02 0.17 0.19 -0.04 2.09 2.42 1ivzA2 GLU 45 HB3 0.02 0.12 0.08 -0.04 1.99 2.18 1ivzA2 GLU 45 HG2 0.07 -0.11 0.06 -0.04 2.34 2.32 1ivzA2 GLU 45 HG3 0.04 -0.07 0.04 -0.04 2.34 2.30 1ivzA2 ASN 46 H -0.00 0.34 -0.60 -0.55 8.53 7.72 1ivzA2 ASN 46 HA -0.00 0.05 0.55 -0.75 4.76 4.60 1ivzA2 ASN 46 HB2 0.01 0.31 0.21 -0.04 2.88 3.37 1ivzA2 ASN 46 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 1ivzA2 ASN 46 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 1ivzA2 ASN 46 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.69 1ivzA2 ALA 47 H -0.03 0.52 -0.01 -0.55 8.40 8.33 1ivzA2 ALA 47 HA -0.05 0.04 0.39 -0.75 4.34 3.96 1ivzA2 ALA 47 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1ivzA2 LEU 48 H -0.08 0.50 -0.33 -0.55 8.37 7.90 1ivzA2 LEU 48 HA -0.39 0.05 0.38 -0.75 4.35 3.64 1ivzA2 LEU 48 HB2 -0.00 0.10 0.03 -0.04 1.64 1.72 1ivzA2 LEU 48 HB3 -0.04 -0.06 -0.09 -0.04 1.64 1.41 1ivzA2 LEU 48 HG 0.07 0.11 -0.06 -0.04 1.64 1.72 1ivzA2 LEU 48 HD13 0.21 -0.04 -0.15 -0.04 0.93 0.90 1ivzA2 LEU 48 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1ivzA2 ASN 49 H -0.17 0.31 -0.38 -0.55 8.53 7.74 1ivzA2 ASN 49 HA -0.01 0.02 0.41 -0.75 4.76 4.43 1ivzA2 ASN 49 HB2 0.03 0.12 0.22 -0.04 2.88 3.21 1ivzA2 ASN 49 HB3 -0.04 0.06 0.21 -0.04 2.79 2.97 1ivzA2 ASN 49 HD21 0.07 -0.00 0.06 -0.04 7.03 7.11 1ivzA2 ASN 49 HD22 0.07 0.03 0.03 -0.04 7.74 7.83 1ivzA2 GLN 50 H -0.15 0.47 -0.02 -0.55 8.47 8.23 1ivzA2 GLN 50 HA -0.09 0.05 0.34 -0.75 4.36 3.91 1ivzA2 GLN 50 HB2 -0.08 -0.00 0.02 -0.04 2.15 2.04 1ivzA2 GLN 50 HB3 -0.06 0.00 0.09 -0.04 2.02 2.01 1ivzA2 GLN 50 HG2 -0.14 0.06 0.08 -0.04 2.40 2.35 1ivzA2 GLN 50 HG3 -0.10 -0.00 -0.07 -0.04 2.39 2.18 1ivzA2 GLN 50 HE21 -0.02 -0.09 -0.23 -0.04 6.97 6.59 1ivzA2 GLN 50 HE22 -0.05 0.84 -0.30 -0.04 7.69 8.14 1ivzA2 LEU 51 H -0.37 0.25 -0.71 -0.55 8.37 6.99 1ivzA2 LEU 51 HA -0.18 0.05 0.33 -0.75 4.35 3.80 1ivzA2 LEU 51 HB2 -0.27 0.21 0.09 -0.04 1.64 1.62 1ivzA2 LEU 51 HB3 -0.63 0.11 0.02 -0.04 1.64 1.10 1ivzA2 LEU 51 HG -0.14 0.01 -0.03 -0.04 1.64 1.44 1ivzA2 LEU 51 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1ivzA2 LEU 51 HD23 0.02 -0.01 -0.29 -0.04 0.89 0.57 1ivzA2 PHE 52 H -0.89 0.49 -0.19 -0.55 8.34 7.19 1ivzA2 PHE 52 HA -0.48 -0.06 0.27 -0.75 4.62 3.59 1ivzA2 PHE 52 HB2 -0.46 0.17 -0.04 -0.04 3.15 2.78 1ivzA2 PHE 52 HB3 -1.44 -0.08 -0.06 -0.04 3.06 1.43 1ivzA2 PHE 52 HD2 -0.53 -0.03 -0.09 -0.04 7.28 6.59 1ivzA2 PHE 52 HE2 -0.02 -0.13 -0.21 -0.04 7.38 6.98 1ivzA2 PHE 52 HZ 0.07 -0.16 -0.16 -0.04 7.32 7.03 1ivzA2 ARG 53 H -0.10 0.27 -0.52 -0.55 8.46 7.55 1ivzA2 ARG 53 HA -0.01 0.11 0.62 -0.75 4.34 4.31 1ivzA2 ARG 53 HB2 -0.04 0.06 0.05 -0.04 1.90 1.93 1ivzA2 ARG 53 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.79 1ivzA2 ARG 53 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.52 1ivzA2 ARG 53 HG3 -0.01 -0.07 -0.08 -0.04 1.67 1.47 1ivzA2 ARG 53 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 1ivzA2 ARG 53 HD3 0.04 0.07 -0.07 -0.04 3.22 3.22 1ivzA2 ASN 54 H -0.09 0.36 -0.21 -0.55 8.53 8.04 1ivzA2 ASN 54 HA -0.04 0.12 0.72 -0.75 4.76 4.81 1ivzA2 ASN 54 HB2 -0.09 0.04 0.14 -0.04 2.88 2.93 1ivzA2 ASN 54 HB3 -0.06 -0.09 0.21 -0.04 2.79 2.82 1ivzA2 ASN 54 HD21 -0.08 0.00 -0.15 -0.04 7.03 6.76 1ivzA2 ASN 54 HD22 -0.05 -0.10 -0.02 -0.04 7.74 7.52 1ivzA2 SER 55 H -0.03 0.21 -0.79 -0.55 8.46 7.31 1ivzA2 SER 55 HA -0.02 0.18 0.88 -0.75 4.49 4.78 1ivzA2 SER 55 HB2 0.04 -0.30 0.02 -0.04 3.95 3.66 1ivzA2 SER 55 HB3 -0.01 0.09 -0.07 -0.04 3.93 3.90 1ivzA2 SER 56 H 0.02 0.14 0.12 -0.55 8.46 8.19 1ivzA2 SER 56 HA 0.02 0.14 0.40 -0.75 4.49 4.29 1ivzA2 SER 56 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 1ivzA2 SER 56 HB3 0.05 -0.06 0.08 -0.04 3.93 3.96 1ivzA2 ILE 57 H 0.09 0.05 -0.33 -0.55 8.25 7.51 1ivzA2 ILE 57 HA 0.12 0.16 0.70 -0.75 4.18 4.41 1ivzA2 ILE 57 HB 0.34 -0.08 0.20 -0.04 1.89 2.30 1ivzA2 ILE 57 HG12 0.17 -0.06 -0.02 -0.04 1.49 1.54 1ivzA2 ILE 57 HG13 0.20 0.16 -0.01 -0.04 1.21 1.52 1ivzA2 ILE 57 HG23 0.20 -0.01 -0.06 -0.04 0.93 1.01 1ivzA2 ILE 57 HD13 0.51 -0.01 -0.06 -0.04 0.88 1.28 1ivzA2 LYS 58 H 0.03 0.38 -0.67 -0.55 8.42 7.61 1ivzA2 LYS 58 HA 0.04 0.31 0.76 -0.75 4.32 4.67 1ivzA2 LYS 58 HB2 -0.00 -0.05 0.35 -0.04 1.87 2.12 1ivzA2 LYS 58 HB3 -0.00 -0.08 0.02 -0.04 1.79 1.68 1ivzA2 LYS 58 HG2 -0.00 0.08 0.06 -0.04 1.46 1.56 1ivzA2 LYS 58 HG3 -0.01 -0.12 0.05 -0.04 1.46 1.34 1ivzA2 LYS 58 HD2 -0.01 0.02 0.18 -0.04 1.69 1.83 1ivzA2 LYS 58 HD3 -0.01 0.00 0.05 -0.04 1.68 1.68 1ivzA2 LYS 58 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.89 1ivzA2 LYS 58 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.90 1ivzA2 SER 59 H 0.03 -0.07 -0.58 -0.55 8.46 7.29 1ivzA2 SER 59 HA -0.06 0.25 0.83 -0.75 4.49 4.76 1ivzA2 SER 59 HB2 -0.28 -0.10 0.02 -0.04 3.95 3.54 1ivzA2 SER 59 HB3 -0.34 0.01 -0.03 -0.04 3.93 3.54 1ivzA2 TYR 60 H 0.04 -0.03 0.08 -0.55 8.29 7.83 1ivzA2 TYR 60 HA 0.07 0.18 0.66 -0.75 4.56 4.71 1ivzA2 TYR 60 HB2 0.23 -0.02 0.10 -0.04 3.06 3.33 1ivzA2 TYR 60 HB3 0.23 -0.08 0.04 -0.04 2.98 3.13 1ivzA2 TYR 60 HD2 0.10 -0.04 -0.12 -0.04 7.15 7.04 1ivzA2 TYR 60 HE2 0.05 0.04 -0.06 -0.04 6.85 6.83 1ivzA2 PHE 61 H 0.15 0.04 0.06 -0.55 8.34 8.03 1ivzA2 PHE 61 HA -1.08 -0.07 0.48 -0.75 4.62 3.19 1ivzA2 PHE 61 HB2 -0.34 0.11 0.22 -0.04 3.15 3.10 1ivzA2 PHE 61 HB3 -0.19 0.10 -0.01 -0.04 3.06 2.92 1ivzA2 PHE 61 HD2 -0.40 -0.02 -0.26 -0.04 7.28 6.56 1ivzA2 PHE 61 HE2 -0.70 -0.07 -0.17 -0.04 7.38 6.40 1ivzA2 PHE 61 HZ -1.27 -0.16 -0.09 -0.04 7.32 5.76 1ivzA2 SER 62 H -0.49 0.16 0.27 -0.55 8.46 7.86 1ivzA2 SER 62 HA 0.06 0.21 0.77 -0.75 4.49 4.78 1ivzA2 SER 62 HB2 -0.05 -0.10 -0.28 -0.04 3.95 3.48 1ivzA2 SER 62 HB3 -0.01 -0.03 -0.08 -0.04 3.93 3.76 1ivzA2 ASP 63 H -0.05 0.30 0.11 -0.55 8.40 8.22 1ivzA2 ASP 63 HA 0.32 0.12 0.48 -0.75 4.63 4.80 1ivzA2 ASP 63 HB2 0.09 0.01 -0.37 -0.04 2.71 2.41 1ivzA2 ASP 63 HB3 0.08 0.06 0.01 -0.04 2.70 2.82 1ivzA2 CYS 64 H 0.25 0.18 0.19 -0.55 8.50 8.57 1ivzA2 CYS 64 HA 0.08 0.24 1.16 -0.75 4.58 5.31 1ivzA2 CYS 64 HB2 0.25 -0.21 0.05 -0.04 2.97 3.02 1ivzA2 CYS 64 HB3 0.57 0.07 -0.11 -0.04 2.97 3.45 1ivzA2 GLN 65 H 0.07 0.08 0.24 -0.55 8.47 8.30 1ivzA2 GLN 65 HA 0.02 0.18 0.81 -0.75 4.36 4.62 1ivzA2 GLN 65 HB2 -0.06 0.05 -0.17 -0.04 2.15 1.93 1ivzA2 GLN 65 HB3 -0.05 -0.07 0.16 -0.04 2.02 2.02 1ivzA2 GLN 65 HG2 -0.03 0.04 -0.19 -0.04 2.40 2.18 1ivzA2 GLN 65 HG3 -0.02 0.06 0.03 -0.04 2.39 2.43 1ivzA2 GLN 65 HE21 -0.03 0.02 -0.09 -0.04 6.97 6.83 1ivzA2 GLN 65 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.54 1ivzA2 VAL 66 H 0.00 0.21 0.06 -0.55 8.24 7.97 1ivzA2 VAL 66 HA -0.06 -0.01 0.58 -0.75 4.13 3.89 1ivzA2 VAL 66 HB -0.04 -0.05 0.08 -0.04 2.12 2.07 1ivzA2 VAL 66 HG13 -0.06 0.03 0.10 -0.04 0.97 1.00 1ivzA2 VAL 66 HG23 -0.34 0.01 -0.15 -0.04 0.95 0.43 1ivzA2 LEU 67 H -0.08 0.52 0.53 -0.55 8.37 8.79 1ivzA2 LEU 67 HA -0.04 0.03 0.49 -0.75 4.35 4.08 1ivzA2 LEU 67 HB2 -0.05 0.01 0.23 -0.04 1.64 1.78 1ivzA2 LEU 67 HB3 -0.03 -0.08 0.05 -0.04 1.64 1.55 1ivzA2 LEU 67 HG -0.03 0.16 0.09 -0.04 1.64 1.82 1ivzA2 LEU 67 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1ivzA2 LEU 67 HD23 -0.03 -0.03 -0.10 -0.04 0.89 0.70 1ivzA2 ALA 68 H -0.19 0.37 0.26 -0.55 8.40 8.29 1ivzA2 ALA 68 HA -0.34 0.09 0.32 -0.75 4.34 3.66 1ivzA2 ALA 68 HB3 0.04 0.03 -0.00 -0.04 1.41 1.43 1ivzA2 PHE 69 H 0.07 0.23 0.13 -0.55 8.34 8.22 1ivzA2 PHE 69 HA -0.03 0.27 1.07 -0.75 4.62 5.17 1ivzA2 PHE 69 HB2 0.28 0.05 0.06 -0.04 3.15 3.50 1ivzA2 PHE 69 HB3 0.09 0.03 -0.07 -0.04 3.06 3.07 1ivzA2 PHE 69 HD2 -0.12 0.09 -0.06 -0.04 7.28 7.15 1ivzA2 PHE 69 HE2 -0.26 0.01 -0.08 -0.04 7.38 7.01 1ivzA2 PHE 69 HZ -0.15 -0.00 -0.19 -0.04 7.32 6.93 1ivzA2 ARG 70 H 0.04 0.80 0.25 -0.55 8.46 8.99 1ivzA2 ARG 70 HA -0.01 0.10 0.54 -0.75 4.34 4.21 1ivzA2 ARG 70 HB2 -0.08 -0.15 0.04 -0.04 1.90 1.67 1ivzA2 ARG 70 HB3 -0.05 0.02 0.09 -0.04 1.80 1.81 1ivzA2 ARG 70 HG2 -0.01 0.09 -0.14 -0.04 1.67 1.57 1ivzA2 ARG 70 HG3 -0.02 -0.00 -0.09 -0.04 1.67 1.51 1ivzA2 ARG 70 HD2 0.01 0.01 -0.16 -0.04 3.22 3.04 1ivzA2 ARG 70 HD3 -0.00 0.02 -0.12 -0.04 3.22 3.08 1ivzA2 SER 71 H -0.10 0.14 0.17 -0.55 8.46 8.11 1ivzA2 SER 71 HA -0.99 0.18 0.69 -0.75 4.49 3.62 1ivzA2 SER 71 HB2 0.17 0.10 0.03 -0.04 3.95 4.22 1ivzA2 SER 71 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 1ivzA2 VAL 72 H -0.19 0.28 0.01 -0.55 8.24 7.80 1ivzA2 VAL 72 HA -0.05 0.21 0.90 -0.75 4.13 4.44 1ivzA2 VAL 72 HB -0.04 -0.15 0.10 -0.04 2.12 1.99 1ivzA2 VAL 72 HG13 -0.04 0.02 -0.31 -0.04 0.97 0.61 1ivzA2 VAL 72 HG23 -0.06 -0.02 -0.06 -0.04 0.95 0.76 1ivzA2 SER 73 H -0.01 0.26 -0.05 -0.55 8.46 8.12 1ivzA2 SER 73 HA 0.01 0.14 0.38 -0.75 4.49 4.27 1ivzA2 SER 73 HB2 0.00 0.01 0.00 -0.04 3.95 3.93 1ivzA2 SER 73 HB3 0.01 0.09 0.04 -0.04 3.93 4.03 1ivzA2 ASN 74 H -0.02 -0.03 -0.36 -0.55 8.53 7.57 1ivzA2 ASN 74 HA -0.01 0.12 0.34 -0.75 4.76 4.45 1ivzA2 ASN 74 HB2 -0.01 -0.05 0.07 -0.04 2.88 2.86 1ivzA2 ASN 74 HB3 -0.02 -0.03 0.00 -0.04 2.79 2.70 1ivzA2 ASN 74 HD21 -0.00 -0.00 -0.15 -0.04 7.03 6.83 1ivzA2 ASN 74 HD22 0.01 0.03 -0.03 -0.04 7.74 7.70 1ivzA2 ASN 75 H -0.09 -0.05 -0.11 -0.55 8.53 7.74 1ivzA2 ASN 75 HA -0.09 0.30 0.88 -0.75 4.76 5.10 1ivzA2 ASN 75 HB2 -0.26 -0.01 -0.00 -0.04 2.88 2.56 1ivzA2 ASN 75 HB3 -0.55 -0.25 0.05 -0.04 2.79 1.99 1ivzA2 ASN 75 HD21 -0.05 0.02 0.03 -0.04 7.03 6.99 1ivzA2 ASN 75 HD22 -0.07 0.10 0.10 -0.04 7.74 7.84 1ivzA2 ASN 76 H -0.08 0.27 0.10 -0.55 8.53 8.28 1ivzA2 ASN 76 HA 0.02 0.03 0.33 -0.75 4.76 4.38 1ivzA2 ASN 76 HB2 -0.02 0.23 -0.25 -0.04 2.88 2.81 1ivzA2 ASN 76 HB3 0.01 -0.02 0.21 -0.04 2.79 2.96 1ivzA2 ASN 76 HD21 0.01 -0.05 0.01 -0.04 7.03 6.95 1ivzA2 ASN 76 HD22 -0.01 0.05 -0.20 -0.04 7.74 7.54 1ivzA2 ASN 77 H -0.18 -0.24 -0.38 -0.55 8.53 7.18 1ivzA2 ASN 77 HA 0.01 0.22 0.93 -0.75 4.76 5.17 1ivzA2 ASN 77 HB2 -0.07 0.13 -0.13 -0.04 2.88 2.77 1ivzA2 ASN 77 HB3 -0.18 -0.10 -0.06 -0.04 2.79 2.41 1ivzA2 ASN 77 HD21 0.01 0.06 0.05 -0.04 7.03 7.12 1ivzA2 ASN 77 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.71 1ivzA2 HIS 78 H -0.26 -0.22 0.08 -0.55 8.41 7.47 1ivzA2 HIS 78 HA 0.02 0.29 0.63 -0.75 4.63 4.82 1ivzA2 HIS 78 HB2 -0.01 -0.12 -0.03 -0.04 3.26 3.06 1ivzA2 HIS 78 HB3 0.00 0.01 -0.06 -0.04 3.20 3.11 1ivzA2 HIS 78 HD2 0.01 -0.04 -0.06 -0.04 6.97 6.84 1ivzA2 HIS 78 HE1 0.02 0.09 -0.03 -0.04 7.75 7.79 1ivzA2 THR 79 H 0.08 0.33 0.22 -0.55 8.28 8.36 1ivzA2 THR 79 HA -0.16 0.11 0.66 -0.75 4.39 4.25 1ivzA2 THR 79 HB -0.07 -0.09 0.10 -0.04 4.32 4.22 1ivzA2 THR 79 HG23 -0.11 0.01 -0.16 -0.04 1.22 0.92 1ivzA2 GLY 80 H -0.17 0.35 -0.01 -0.55 8.43 8.05 1ivzA2 GLY 80 HA2 -0.05 -0.06 0.44 -0.51 4.01 3.83 1ivzA2 GLY 80 HA3 -0.06 0.04 0.28 -0.51 4.01 3.76 1ivzA2 VAL 81 H -0.20 0.17 -0.00 -0.55 8.24 7.66 1ivzA2 VAL 81 HA 0.08 0.11 0.63 -0.75 4.13 4.20 1ivzA2 VAL 81 HB -1.11 -0.12 0.18 -0.04 2.12 1.03 1ivzA2 VAL 81 HG13 -0.25 -0.03 -0.10 -0.04 0.97 0.55 1ivzA2 VAL 81 HG23 -0.69 0.01 0.12 -0.04 0.95 0.35 1ivzA2 ASP 82 H -0.13 0.26 0.21 -0.55 8.40 8.20 1ivzA2 ASP 82 HA -0.01 0.28 1.07 -0.75 4.63 5.22 1ivzA2 ASP 82 HB2 -0.05 -0.01 -0.06 -0.04 2.71 2.55 1ivzA2 ASP 82 HB3 -0.09 -0.28 0.38 -0.04 2.70 2.67 1ivzA2 SER 83 H 0.06 0.42 0.06 -0.55 8.46 8.46 1ivzA2 SER 83 HA 0.01 0.09 0.87 -0.75 4.49 4.70 1ivzA2 SER 83 HB2 0.16 -0.08 -0.03 -0.04 3.95 3.96 1ivzA2 SER 83 HB3 0.11 -0.01 -0.06 -0.04 3.93 3.94 1ivzA2 LEU 84 H 0.07 -0.02 0.09 -0.55 8.37 7.96 1ivzA2 LEU 84 HA 0.06 0.09 1.09 -0.75 4.35 4.84 1ivzA2 LEU 84 HB2 -0.02 0.14 -0.01 -0.04 1.64 1.71 1ivzA2 LEU 84 HB3 -0.06 -0.08 0.23 -0.04 1.64 1.70 1ivzA2 LEU 84 HG -0.11 0.02 -0.08 -0.04 1.64 1.42 1ivzA2 LEU 84 HD13 -0.18 -0.04 -0.33 -0.04 0.93 0.34 1ivzA2 LEU 84 HD23 0.02 0.02 -0.24 -0.04 0.89 0.65 1ivzA2 CYS 85 H 0.14 0.59 0.26 -0.55 8.50 8.93 1ivzA2 CYS 85 HA 0.12 0.06 0.48 -0.75 4.58 4.50 1ivzA2 CYS 85 HB2 0.27 0.01 0.18 -0.04 2.97 3.39 1ivzA2 CYS 85 HB3 0.31 0.03 0.07 -0.04 2.97 3.34 1ivzA2 ASN 86 H -0.07 0.39 0.66 -0.55 8.53 8.97 1ivzA2 ASN 86 HA 0.01 -0.02 0.60 -0.75 4.76 4.59 1ivzA2 ASN 86 HB2 -0.09 0.09 -0.01 -0.04 2.88 2.84 1ivzA2 ASN 86 HB3 -0.08 0.00 -0.05 -0.04 2.79 2.63 1ivzA2 ASN 86 HD21 -0.10 0.05 -0.06 -0.04 7.03 6.87 1ivzA2 ASN 86 HD22 -0.26 -0.05 -0.07 -0.04 7.74 7.31 1ivzA2 PHE 87 H 0.21 0.33 0.28 -0.55 8.34 8.61 1ivzA2 PHE 87 HA -0.38 -0.08 1.04 -0.75 4.62 4.45 1ivzA2 PHE 87 HB2 -0.14 0.22 0.12 -0.04 3.15 3.30 1ivzA2 PHE 87 HB3 -0.12 0.05 0.12 -0.04 3.06 3.07 1ivzA2 PHE 87 HD2 -0.25 0.08 -0.34 -0.04 7.28 6.72 1ivzA2 PHE 87 HE2 -0.13 -0.05 -0.10 -0.04 7.38 7.07 1ivzA2 PHE 87 HZ 0.15 -0.06 -0.06 -0.04 7.32 7.31 1ivzA2 SER 88 H 0.09 0.36 0.25 -0.55 8.46 8.61 1ivzA2 SER 88 HA 0.04 0.17 0.78 -0.75 4.49 4.73 1ivzA2 SER 88 HB2 0.09 0.39 0.17 -0.04 3.95 4.55 1ivzA2 SER 88 HB3 0.08 -0.16 0.11 -0.04 3.93 3.92 1ivzA2 PRO 89 HA -0.02 0.18 -0.14 -0.51 4.44 3.95 1ivzA2 PRO 89 HB2 0.00 0.26 -0.00 -0.04 2.28 2.50 1ivzA2 PRO 89 HB3 -0.00 -0.25 0.04 -0.04 2.02 1.76 1ivzA2 PRO 89 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 1ivzA2 PRO 89 HG3 0.02 -0.01 0.09 -0.04 2.03 2.08 1ivzA2 PRO 89 HD2 0.04 0.12 0.24 -0.04 3.68 4.04 1ivzA2 PRO 89 HD3 0.03 0.11 0.18 -0.04 3.65 3.92 1ivzA2 LEU 90 H 0.07 0.01 -0.22 -0.55 8.37 7.68 1ivzA2 LEU 90 HA 0.04 0.14 0.44 -0.75 4.35 4.21 1ivzA2 LEU 90 HB2 0.19 -0.04 0.06 -0.04 1.64 1.82 1ivzA2 LEU 90 HB3 0.30 0.00 -0.02 -0.04 1.64 1.88 1ivzA2 LEU 90 HG 0.08 0.06 0.04 -0.04 1.64 1.78 1ivzA2 LEU 90 HD13 0.06 -0.03 0.03 -0.04 0.93 0.95 1ivzA2 LEU 90 HD23 0.10 0.00 0.01 -0.04 0.89 0.96 1ivzA2 ALA 91 H 0.06 0.08 -0.41 -0.55 8.40 7.58 1ivzA2 ALA 91 HA -0.84 -0.04 0.34 -0.75 4.34 3.05 1ivzA2 ALA 91 HB3 0.12 -0.04 0.05 -0.04 1.41 1.50 1ivzA2 ARG 92 H -0.44 0.12 0.06 -0.55 8.46 7.64 1ivzA2 ARG 92 HA -0.15 0.02 0.51 -0.75 4.34 3.97 1ivzA2 ARG 92 HB2 -0.22 0.22 -0.34 -0.04 1.90 1.52 1ivzA2 ARG 92 HB3 -0.15 -0.06 -0.01 -0.04 1.80 1.54 1ivzA2 ARG 92 HG2 -0.07 -0.08 0.01 -0.04 1.67 1.48 1ivzA2 ARG 92 HG3 -0.09 -0.12 0.15 -0.04 1.67 1.56 1ivzA2 ARG 92 HD2 -0.10 0.35 0.02 -0.04 3.22 3.45 1ivzA2 ARG 92 HD3 -0.06 -0.07 0.02 -0.04 3.22 3.07 1ivzA2 ARG 93 H -0.10 0.16 0.09 -0.55 8.46 8.06 1ivzA2 ARG 93 HA -0.05 -0.01 0.34 -0.75 4.34 3.87 1ivzA2 ARG 93 HB2 -0.05 0.15 -0.35 -0.04 1.90 1.61 1ivzA2 ARG 93 HB3 -0.03 -0.03 0.27 -0.04 1.80 1.97 1ivzA2 ARG 93 HG2 -0.02 0.00 0.02 -0.04 1.67 1.63 1ivzA2 ARG 93 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.62 1ivzA2 ARG 93 HD2 -0.05 -0.04 -0.14 -0.04 3.22 2.96 1ivzA2 ARG 93 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.15 1ivzA2 VAL 94 H -0.05 0.14 -0.04 -0.55 8.24 7.74 1ivzA2 VAL 94 HA -0.06 0.19 0.93 -0.75 4.13 4.44 1ivzA2 VAL 94 HB -0.25 -0.01 0.04 -0.04 2.12 1.86 1ivzA2 VAL 94 HG13 -0.30 -0.00 -0.10 -0.04 0.97 0.53 1ivzA2 VAL 94 HG23 -0.13 0.01 -0.39 -0.04 0.95 0.40 1ivzA2 ASP 95 H -0.08 0.20 0.06 -0.55 8.40 8.03 1ivzA2 ASP 95 HA -0.13 0.13 0.48 -0.75 4.63 4.36 1ivzA2 ASP 95 HB2 -0.09 -0.04 0.10 -0.04 2.71 2.64 1ivzA2 ASP 95 HB3 -0.11 -0.06 0.12 -0.04 2.70 2.61 1ivzA2 ARG 96 H -0.36 0.19 0.18 -0.55 8.46 7.92 1ivzA2 ARG 96 HA -1.03 0.13 0.36 -0.75 4.34 3.05 1ivzA2 ARG 96 HB2 -0.31 0.31 -0.08 -0.04 1.90 1.78 1ivzA2 ARG 96 HB3 -0.47 -0.01 -0.03 -0.04 1.80 1.25 1ivzA2 ARG 96 HG2 -0.20 -0.24 0.16 -0.04 1.67 1.35 1ivzA2 ARG 96 HG3 -0.16 0.17 0.12 -0.04 1.67 1.77 1ivzA2 ARG 96 HD2 0.01 0.02 0.10 -0.04 3.22 3.31 1ivzA2 ARG 96 HD3 -0.03 0.01 0.11 -0.04 3.22 3.27 1ivzA2 VAL 97 H -0.20 0.06 -0.16 -0.55 8.24 7.39 1ivzA2 VAL 97 HA -0.10 0.14 0.42 -0.75 4.13 3.84 1ivzA2 VAL 97 HB -0.06 -0.00 -0.00 -0.04 2.12 2.02 1ivzA2 VAL 97 HG13 0.03 0.02 -0.00 -0.04 0.97 0.98 1ivzA2 VAL 97 HG23 -0.11 0.01 0.06 -0.04 0.95 0.86 1ivzA2 ALA 98 H -0.12 0.15 -0.50 -0.55 8.40 7.39 1ivzA2 ALA 98 HA 0.02 0.07 0.38 -0.75 4.34 4.05 1ivzA2 ALA 98 HB3 -0.00 0.11 0.06 -0.04 1.41 1.53 1ivzA2 ILE 99 H -0.04 0.31 -0.15 -0.55 8.25 7.83 1ivzA2 ILE 99 HA 0.21 0.05 0.32 -0.75 4.18 4.01 1ivzA2 ILE 99 HB 0.07 0.09 -0.03 -0.04 1.89 1.97 1ivzA2 ILE 99 HG12 0.68 0.03 -0.04 -0.04 1.49 2.12 1ivzA2 ILE 99 HG13 0.12 -0.07 -0.00 -0.04 1.21 1.22 1ivzA2 ILE 99 HG23 0.37 0.00 -0.07 -0.04 0.93 1.19 1ivzA2 ILE 99 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.70 1ivzA2 TYR 100 H 0.09 0.20 -0.64 -0.55 8.29 7.39 1ivzA2 TYR 100 HA 0.01 0.06 0.41 -0.75 4.56 4.28 1ivzA2 TYR 100 HB2 -0.18 0.04 0.06 -0.04 3.06 2.94 1ivzA2 TYR 100 HB3 -0.12 0.07 0.18 -0.04 2.98 3.07 1ivzA2 TYR 100 HD2 -0.07 -0.03 -0.09 -0.04 7.15 6.92 1ivzA2 TYR 100 HE2 0.04 -0.02 -0.25 -0.04 6.85 6.58 1ivzA2 GLU 101 H 0.08 0.73 0.04 -0.55 8.60 8.90 1ivzA2 GLU 101 HA -0.15 0.03 0.42 -0.75 4.29 3.84 1ivzA2 GLU 101 HB2 0.03 0.12 0.24 -0.04 2.09 2.43 1ivzA2 GLU 101 HB3 -0.00 -0.02 -0.00 -0.04 1.99 1.92 1ivzA2 GLU 101 HG2 0.02 -0.02 0.05 -0.04 2.34 2.34 1ivzA2 GLU 101 HG3 0.06 0.04 0.04 -0.04 2.34 2.44 1ivzA2 GLU 102 H 0.04 0.60 -0.04 -0.55 8.60 8.65 1ivzA2 GLU 102 HA 0.00 0.00 0.37 -0.75 4.29 3.91 1ivzA2 GLU 102 HB2 0.11 0.11 0.04 -0.04 2.09 2.31 1ivzA2 GLU 102 HB3 0.06 -0.01 0.01 -0.04 1.99 2.01 1ivzA2 GLU 102 HG2 0.06 0.07 0.07 -0.04 2.34 2.50 1ivzA2 GLU 102 HG3 0.09 -0.07 0.01 -0.04 2.34 2.33 1ivzA2 PHE 103 H 0.10 0.24 -0.77 -0.55 8.34 7.36 1ivzA2 PHE 103 HA -0.10 0.06 0.42 -0.75 4.62 4.24 1ivzA2 PHE 103 HB2 -0.05 0.14 0.09 -0.04 3.15 3.28 1ivzA2 PHE 103 HB3 -0.18 0.16 0.14 -0.04 3.06 3.14 1ivzA2 PHE 103 HD2 -0.19 0.04 -0.11 -0.04 7.28 6.97 1ivzA2 PHE 103 HE2 -0.36 0.01 -0.11 -0.04 7.38 6.88 1ivzA2 PHE 103 HZ -0.81 -0.01 -0.11 -0.04 7.32 6.34 1ivzA2 LEU 104 H -0.15 0.56 -0.03 -0.55 8.37 8.21 1ivzA2 LEU 104 HA -0.28 -0.01 0.33 -0.75 4.35 3.63 1ivzA2 LEU 104 HB2 -0.19 0.08 0.12 -0.04 1.64 1.60 1ivzA2 LEU 104 HB3 -0.17 -0.08 -0.07 -0.04 1.64 1.28 1ivzA2 LEU 104 HG -0.55 0.20 0.10 -0.04 1.64 1.34 1ivzA2 LEU 104 HD13 -0.68 -0.03 -0.14 -0.04 0.93 0.04 1ivzA2 LEU 104 HD23 -0.24 -0.01 -0.09 -0.04 0.89 0.51 1ivzA2 ARG 105 H -0.12 0.59 -0.14 -0.55 8.46 8.25 1ivzA2 ARG 105 HA -0.06 -0.03 0.41 -0.75 4.34 3.91 1ivzA2 ARG 105 HB2 -0.06 0.11 0.13 -0.04 1.90 2.04 1ivzA2 ARG 105 HB3 -0.05 0.06 -0.01 -0.04 1.80 1.76 1ivzA2 ARG 105 HG2 -0.04 -0.04 0.04 -0.04 1.67 1.59 1ivzA2 ARG 105 HG3 -0.03 -0.01 0.00 -0.04 1.67 1.59 1ivzA2 ARG 105 HD2 -0.03 0.01 0.01 -0.04 3.22 3.18 1ivzA2 ARG 105 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 1ivzA2 MET 106 H -0.13 0.43 -0.14 -0.55 8.47 8.08 1ivzA2 MET 106 HA -0.11 0.06 0.47 -0.75 4.52 4.18 1ivzA2 MET 106 HB2 -0.10 0.06 0.17 -0.04 2.15 2.23 1ivzA2 MET 106 HB3 -0.20 0.04 0.08 -0.04 2.03 1.91 1ivzA2 MET 106 HG2 -0.14 -0.07 -0.02 -0.04 2.63 2.36 1ivzA2 MET 106 HG3 -0.12 -0.04 0.16 -0.04 2.56 2.53 1ivzA2 MET 106 HE3 -0.08 -0.04 -0.22 -0.04 2.10 1.72 1ivzA2 THR 107 H -0.30 0.33 -0.53 -0.55 8.28 7.23 1ivzA2 THR 107 HA -0.21 0.25 0.71 -0.75 4.39 4.39 1ivzA2 THR 107 HB -0.35 -0.19 -0.08 -0.04 4.32 3.66 1ivzA2 THR 107 HG23 -1.21 -0.04 -0.11 -0.04 1.22 -0.18 1ivzA2 HIS 108 H -0.05 0.38 -0.63 -0.55 8.41 7.56 1ivzA2 HIS 108 HA -0.08 0.06 0.38 -0.75 4.63 4.23 1ivzA2 HIS 108 HB2 -0.08 0.04 -0.17 -0.04 3.26 3.01 1ivzA2 HIS 108 HB3 -0.07 -0.03 0.24 -0.04 3.20 3.30 1ivzA2 HIS 108 HD2 -0.05 0.02 0.04 -0.04 6.97 6.93 1ivzA2 HIS 108 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.65 1ivzA2 ASN 109 H -0.04 0.29 0.02 -0.55 8.53 8.25 1ivzA2 ASN 109 HA -0.08 -0.06 0.19 -0.75 4.76 4.05 1ivzA2 ASN 109 HB2 -0.15 0.23 -0.08 -0.04 2.88 2.85 1ivzA2 ASN 109 HB3 -0.07 -0.05 0.15 -0.04 2.79 2.78 1ivzA2 ASN 109 HD21 -0.06 -0.01 -0.01 -0.04 7.03 6.91 1ivzA2 ASN 109 HD22 -0.06 -0.01 -0.03 -0.04 7.74 7.60 1ivzA2 GLY 110 H -0.15 0.25 -0.47 -0.55 8.43 7.52 1ivzA2 GLY 110 HA2 -0.17 -0.02 0.14 -0.51 4.01 3.45 1ivzA2 GLY 110 HA3 -0.04 -0.05 0.29 -0.51 4.01 3.70 1ivzA2 THR 111 H -0.06 0.56 0.01 -0.55 8.28 8.24 1ivzA2 THR 111 HA 0.00 0.30 1.03 -0.75 4.39 4.97 1ivzA2 THR 111 HB -0.02 -0.13 0.01 -0.04 4.32 4.15 1ivzA2 THR 111 HG23 -0.06 0.02 -0.16 -0.04 1.22 0.97 1ivzA2 GLN 112 H -0.02 0.49 0.15 -0.55 8.47 8.54 1ivzA2 GLN 112 HA 0.04 0.02 0.73 -0.75 4.36 4.39 1ivzA2 GLN 112 HB2 0.02 0.04 -0.20 -0.04 2.15 1.96 1ivzA2 GLN 112 HB3 0.01 0.05 0.03 -0.04 2.02 2.08 1ivzA2 GLN 112 HG2 0.00 0.06 -0.38 -0.04 2.40 2.04 1ivzA2 GLN 112 HG3 0.02 -0.14 -0.36 -0.04 2.39 1.86 1ivzA2 GLN 112 HE21 -0.02 -0.07 -0.20 -0.04 6.97 6.64 1ivzA2 GLN 112 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 1ivzA2 LEU 113 H 0.08 0.47 -0.07 -0.55 8.37 8.30 1ivzA2 LEU 113 HA -0.12 0.20 0.75 -0.75 4.35 4.43 1ivzA2 LEU 113 HB2 -0.07 0.02 -0.02 -0.04 1.64 1.53 1ivzA2 LEU 113 HB3 0.18 0.04 0.17 -0.04 1.64 1.99 1ivzA2 LEU 113 HG 0.17 -0.01 -0.10 -0.04 1.64 1.66 1ivzA2 LEU 113 HD13 0.09 -0.02 -0.16 -0.04 0.93 0.80 1ivzA2 LEU 113 HD23 -0.15 0.04 -0.14 -0.04 0.89 0.60 1ivzA2 LEU 114 H -0.04 0.37 0.04 -0.55 8.37 8.19 1ivzA2 LEU 114 HA -0.01 0.09 0.36 -0.75 4.35 4.03 1ivzA2 LEU 114 HB2 0.09 0.08 -0.01 -0.04 1.64 1.76 1ivzA2 LEU 114 HB3 0.05 0.02 0.03 -0.04 1.64 1.70 1ivzA2 LEU 114 HG -0.04 -0.03 -0.18 -0.04 1.64 1.35 1ivzA2 LEU 114 HD13 -0.03 0.04 0.02 -0.04 0.93 0.93 1ivzA2 LEU 114 HD23 -0.05 0.02 0.02 -0.04 0.89 0.84 1ivzA2 ASN 115 H 0.22 0.45 0.34 -0.55 8.53 9.00 1ivzA2 ASN 115 HA -0.01 0.16 0.61 -0.75 4.76 4.77 1ivzA2 ASN 115 HB2 0.03 0.03 -0.17 -0.04 2.88 2.73 1ivzA2 ASN 115 HB3 0.09 -0.02 0.08 -0.04 2.79 2.90 1ivzA2 ASN 115 HD21 -0.08 -0.02 0.02 -0.04 7.03 6.91 1ivzA2 ASN 115 HD22 -0.04 0.08 0.04 -0.04 7.74 7.78 1ivzA2 PHE 116 H 0.18 0.21 -0.34 -0.55 8.34 7.84 1ivzA2 PHE 116 HA 0.03 0.14 0.68 -0.75 4.62 4.71 1ivzA2 PHE 116 HB2 0.09 0.08 0.08 -0.04 3.15 3.36 1ivzA2 PHE 116 HB3 0.09 -0.05 -0.01 -0.04 3.06 3.05 1ivzA2 PHE 116 HD2 0.02 -0.12 -0.23 -0.04 7.28 6.91 1ivzA2 PHE 116 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.25 1ivzA2 PHE 116 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.23 1ivzA2 THR 117 H 0.01 0.18 -0.02 -0.55 8.28 7.90 1ivzA2 THR 117 HA 0.06 0.15 0.64 -0.75 4.39 4.48 1ivzA2 THR 117 HB 0.02 0.11 0.01 -0.04 4.32 4.41 1ivzA2 THR 117 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 1ivzA2 LEU 118 H 0.08 0.48 0.19 -0.55 8.37 8.57 1ivzA2 LEU 118 HA 0.07 -0.28 0.99 -0.75 4.35 4.37 1ivzA2 LEU 118 HB2 0.28 0.16 0.02 -0.04 1.64 2.06 1ivzA2 LEU 118 HB3 0.27 -0.06 -0.15 -0.04 1.64 1.65 1ivzA2 LEU 118 HG 0.15 -0.07 -0.17 -0.04 1.64 1.52 1ivzA2 LEU 118 HD13 0.27 0.02 -0.34 -0.04 0.93 0.84 1ivzA2 LEU 118 HD23 0.47 -0.03 -0.10 -0.04 0.89 1.19 1ivzA2 ASP 119 H 0.05 0.19 0.25 -0.55 8.40 8.34 1ivzA2 ASP 119 HA 0.03 0.23 0.71 -0.75 4.63 4.84 1ivzA2 ASP 119 HB2 -0.04 0.01 0.14 -0.04 2.71 2.78 1ivzA2 ASP 119 HB3 0.05 -0.20 0.04 -0.04 2.70 2.54 1ivzA2 ARG 120 H 0.05 0.07 0.33 -0.55 8.46 8.36 1ivzA2 ARG 120 HA 0.13 0.13 0.89 -0.75 4.34 4.74 1ivzA2 ARG 120 HB2 0.02 0.51 0.34 -0.04 1.90 2.73 1ivzA2 ARG 120 HB3 0.05 -0.12 0.20 -0.04 1.80 1.88 1ivzA2 ARG 120 HG2 0.12 -0.06 -0.02 -0.04 1.67 1.67 1ivzA2 ARG 120 HG3 -0.01 -0.07 -0.23 -0.04 1.67 1.31 1ivzA2 ARG 120 HD2 0.02 -0.08 -0.07 -0.04 3.22 3.04 1ivzA2 ARG 120 HD3 0.02 0.09 0.00 -0.04 3.22 3.29 1ivzA2 LYS 121 H 0.08 0.03 0.17 -0.55 8.42 8.15 1ivzA2 LYS 121 HA 0.13 0.15 0.44 -0.75 4.32 4.29 1ivzA2 LYS 121 HB2 0.06 -0.07 0.11 -0.04 1.87 1.93 1ivzA2 LYS 121 HB3 0.07 0.04 0.04 -0.04 1.79 1.90 1ivzA2 LYS 121 HG2 0.05 0.02 0.05 -0.04 1.46 1.54 1ivzA2 LYS 121 HG3 0.07 0.05 0.06 -0.04 1.46 1.60 1ivzA2 LYS 121 HD2 0.05 -0.04 0.11 -0.04 1.69 1.77 1ivzA2 LYS 121 HD3 0.04 -0.02 0.09 -0.04 1.68 1.75 1ivzA2 LYS 121 HE2 0.03 0.00 0.03 -0.04 2.99 3.01 1ivzA2 LYS 121 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 1ivzA2 SER 122 H 0.13 -0.04 -0.51 -0.55 8.46 7.48 1ivzA2 SER 122 HA 0.10 0.16 0.60 -0.75 4.49 4.60 1ivzA2 SER 122 HB2 0.07 -0.03 0.01 -0.04 3.95 3.97 1ivzA2 SER 122 HB3 0.13 0.08 0.01 -0.04 3.93 4.12 1ivzA2 VAL 123 H 0.25 0.04 -0.30 -0.55 8.24 7.68 1ivzA2 VAL 123 HA 0.39 0.02 0.65 -0.75 4.13 4.44 1ivzA2 VAL 123 HB 0.45 0.11 0.12 -0.04 2.12 2.76 1ivzA2 VAL 123 HG13 0.28 -0.02 -0.02 -0.04 0.97 1.17 1ivzA2 VAL 123 HG23 0.34 -0.05 0.12 -0.04 0.95 1.32 1ivzA2 PHE 124 H 0.31 0.82 0.47 -0.55 8.34 9.39 1ivzA2 PHE 124 HA -0.34 -0.01 0.44 -0.75 4.62 3.96 1ivzA2 PHE 124 HB2 -0.04 0.29 -0.29 -0.04 3.15 3.06 1ivzA2 PHE 124 HB3 -0.01 -0.06 -0.12 -0.04 3.06 2.84 1ivzA2 PHE 124 HD2 -0.11 0.05 -0.19 -0.04 7.28 6.99 1ivzA2 PHE 124 HE2 -0.09 -0.04 -0.13 -0.04 7.38 7.08 1ivzA2 PHE 124 HZ -0.08 -0.04 -0.02 -0.04 7.32 7.13 1ivzA2 VAL 125 H -0.95 0.19 0.12 -0.55 8.24 7.05 1ivzA2 VAL 125 HA 0.14 0.36 0.95 -0.75 4.13 4.83 1ivzA2 VAL 125 HB 0.03 -0.03 -0.12 -0.04 2.12 1.96 1ivzA2 VAL 125 HG13 -0.19 -0.08 -0.00 -0.04 0.97 0.66 1ivzA2 VAL 125 HG23 0.06 -0.02 -0.25 -0.04 0.95 0.70 1ivzA2 ASP 126 H 0.19 0.40 0.21 -0.55 8.40 8.65 1ivzA2 ASP 126 HA 0.12 0.14 0.90 -0.75 4.63 5.03 1ivzA2 ASP 126 HB2 0.32 0.01 -0.09 -0.04 2.71 2.91 1ivzA2 ASP 126 HB3 0.16 0.10 -0.04 -0.04 2.70 2.88 1ivzA2 SER 127 H 0.16 0.14 0.14 -0.55 8.46 8.35 1ivzA2 SER 127 HA 0.21 0.05 0.51 -0.75 4.49 4.50 1ivzA2 SER 127 HB2 0.11 -0.06 0.20 -0.04 3.95 4.16 1ivzA2 SER 127 HB3 0.05 0.05 0.11 -0.04 3.93 4.10 1ivzA2 GLY 128 H 0.06 0.14 0.39 -0.55 8.43 8.47 1ivzA2 GLY 128 HA2 0.05 0.07 0.45 -0.51 4.01 4.08 1ivzA2 GLY 128 HA3 0.04 -0.04 0.26 -0.51 4.01 3.76 1ivzA2 PRO 129 HA -0.00 -0.04 0.37 -0.51 4.44 4.26 1ivzA2 PRO 129 HB2 -0.09 0.08 0.05 -0.04 2.28 2.29 1ivzA2 PRO 129 HB3 -0.03 0.03 0.08 -0.04 2.02 2.06 1ivzA2 PRO 129 HG2 -0.18 0.04 0.15 -0.04 2.03 2.00 1ivzA2 PRO 129 HG3 -0.19 -0.08 0.18 -0.04 2.03 1.90 1ivzA2 PRO 129 HD2 -0.14 0.04 0.15 -0.04 3.68 3.69 1ivzA2 PRO 129 HD3 -0.00 -0.01 -0.07 -0.04 3.65 3.52 1ivzA2 SER 130 H -0.01 -0.00 0.24 -0.55 8.46 8.15 1ivzA2 SER 130 HA -0.02 0.06 0.43 -0.75 4.49 4.21 1ivzA2 SER 130 HB2 -0.01 0.18 0.02 -0.04 3.95 4.10 1ivzA2 SER 130 HB3 0.00 0.04 -0.17 -0.04 3.93 3.76 1ivzA2 SER 131 H -0.00 0.16 0.20 -0.55 8.46 8.27 1ivzA2 SER 131 HA -0.00 0.14 0.39 -0.75 4.49 4.27 1ivzA2 SER 131 HB2 0.00 0.13 0.17 -0.04 3.95 4.22 1ivzA2 SER 131 HB3 0.00 -0.11 0.07 -0.04 3.93 3.85 1ivzA2 GLY 132 H -0.00 0.17 0.07 -0.55 8.43 8.12 1ivzA2 GLY 132 HA2 -0.00 0.28 0.70 -0.51 4.01 4.47 1ivzA2 GLY 132 HA3 -0.00 0.06 0.16 -0.51 4.01 3.72