============================================================================= 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 -2.125 12.985 -6.403 -99.200 -91.000 PHE 14 1.000 4.768 9.076 -8.099 -99.200 -91.000 PHE 18 1.000 -0.968 -3.972 -3.004 -99.200 -91.000 TYR 25 0.840 -13.315 -9.898 -7.897 -99.200 -91.000 TYR 37 0.840 -16.295 -1.905 -2.077 -99.200 -91.000 PHE 52 1.000 0.596 4.738 2.942 -99.200 -91.000 TYR 60 0.840 9.030 15.481 1.748 -99.200 -91.000 PHE 61 1.000 2.297 7.342 0.909 -99.200 -91.000 PHE 69 1.000 -10.478 -4.203 -3.203 -99.200 -91.000 HIS 78 0.900 -4.339 -15.608 -6.929 -99.200 -91.000 PHE 87 1.000 4.361 10.300 -1.971 -99.200 -91.000 TYR 100 0.840 8.248 -2.117 -6.826 -99.200 -91.000 PHE 103 1.000 3.115 -2.028 -0.680 -99.200 -91.000 HIS 108 0.900 8.429 -10.446 5.820 -99.200 -91.000 PHE 116 1.000 -5.242 -9.221 4.174 -99.200 -91.000 PHE 124 1.000 5.829 -0.817 -12.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ivzA8 GLY 1 HA2 -0.01 0.01 0.19 -0.51 4.01 3.69 1ivzA8 GLY 1 HA3 -0.00 -0.05 0.13 -0.51 4.01 3.58 1ivzA8 SER 2 H -0.00 0.07 0.04 -0.55 8.46 8.03 1ivzA8 SER 2 HA -0.00 0.18 0.69 -0.75 4.49 4.61 1ivzA8 SER 2 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.02 1ivzA8 SER 2 HB3 -0.00 -0.04 -0.06 -0.04 3.93 3.78 1ivzA8 SER 3 H -0.01 0.02 0.07 -0.55 8.46 8.00 1ivzA8 SER 3 HA -0.01 -0.04 0.39 -0.75 4.49 4.08 1ivzA8 SER 3 HB2 -0.01 0.15 0.22 -0.04 3.95 4.27 1ivzA8 SER 3 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 1ivzA8 GLY 4 H -0.01 0.19 0.10 -0.55 8.43 8.17 1ivzA8 GLY 4 HA2 -0.01 0.08 0.25 -0.51 4.01 3.82 1ivzA8 GLY 4 HA3 -0.00 0.05 0.32 -0.51 4.01 3.86 1ivzA8 SER 5 H -0.00 0.11 -0.06 -0.55 8.46 7.97 1ivzA8 SER 5 HA -0.00 0.12 0.48 -0.75 4.49 4.34 1ivzA8 SER 5 HB2 -0.00 -0.00 -0.11 -0.04 3.95 3.80 1ivzA8 SER 5 HB3 0.00 0.04 0.17 -0.04 3.93 4.10 1ivzA8 SER 6 H 0.00 0.04 -0.01 -0.55 8.46 7.94 1ivzA8 SER 6 HA 0.00 0.00 0.36 -0.75 4.49 4.10 1ivzA8 SER 6 HB2 0.00 0.16 0.28 -0.04 3.95 4.36 1ivzA8 SER 6 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 1ivzA8 GLY 7 H 0.00 0.14 0.02 -0.55 8.43 8.05 1ivzA8 GLY 7 HA2 0.01 0.04 0.29 -0.51 4.01 3.83 1ivzA8 GLY 7 HA3 0.00 0.16 0.70 -0.51 4.01 4.37 1ivzA8 SER 8 H 0.01 0.25 0.09 -0.55 8.46 8.25 1ivzA8 SER 8 HA 0.01 0.20 0.93 -0.75 4.49 4.87 1ivzA8 SER 8 HB2 0.01 0.03 -0.07 -0.04 3.95 3.88 1ivzA8 SER 8 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 1ivzA8 SER 9 H 0.00 0.31 0.16 -0.55 8.46 8.39 1ivzA8 SER 9 HA -0.00 0.12 0.57 -0.75 4.49 4.42 1ivzA8 SER 9 HB2 -0.01 0.12 -0.02 -0.04 3.95 4.00 1ivzA8 SER 9 HB3 -0.01 -0.11 0.13 -0.04 3.93 3.90 1ivzA8 SER 10 H -0.02 0.03 0.09 -0.55 8.46 8.01 1ivzA8 SER 10 HA -0.05 -0.08 0.45 -0.75 4.49 4.06 1ivzA8 SER 10 HB2 -0.03 0.22 0.32 -0.04 3.95 4.42 1ivzA8 SER 10 HB3 -0.04 -0.02 0.10 -0.04 3.93 3.93 1ivzA8 SER 11 H -0.10 0.04 0.12 -0.55 8.46 7.97 1ivzA8 SER 11 HA -0.08 0.37 0.72 -0.75 4.49 4.75 1ivzA8 SER 11 HB2 -0.04 -0.01 -0.30 -0.04 3.95 3.55 1ivzA8 SER 11 HB3 -0.15 -0.08 -0.08 -0.04 3.93 3.58 1ivzA8 GLN 12 H -0.27 0.32 0.09 -0.55 8.47 8.07 1ivzA8 GLN 12 HA -0.49 0.11 0.63 -0.75 4.36 3.85 1ivzA8 GLN 12 HB2 -0.55 -0.01 -0.01 -0.04 2.15 1.54 1ivzA8 GLN 12 HB3 -0.27 0.14 -0.17 -0.04 2.02 1.68 1ivzA8 GLN 12 HG2 -0.18 -0.02 -0.07 -0.04 2.40 2.08 1ivzA8 GLN 12 HG3 -0.33 -0.07 -0.22 -0.04 2.39 1.73 1ivzA8 GLN 12 HE21 -0.15 -0.04 -0.19 -0.04 6.97 6.55 1ivzA8 GLN 12 HE22 -0.13 -0.05 -0.35 -0.04 7.69 7.13 1ivzA8 HIS 13 H -0.61 0.24 0.19 -0.55 8.41 7.69 1ivzA8 HIS 13 HA -0.20 0.28 0.81 -0.75 4.63 4.77 1ivzA8 HIS 13 HB2 -0.18 0.09 -0.05 -0.04 3.26 3.08 1ivzA8 HIS 13 HB3 -0.10 -0.05 -0.07 -0.04 3.20 2.93 1ivzA8 HIS 13 HD2 -0.09 0.03 -0.10 -0.04 6.97 6.77 1ivzA8 HIS 13 HE1 -0.05 0.08 -0.01 -0.04 7.75 7.73 1ivzA8 PHE 14 H 0.10 0.34 0.02 -0.55 8.34 8.24 1ivzA8 PHE 14 HA 0.02 0.06 0.96 -0.75 4.62 4.90 1ivzA8 PHE 14 HB2 0.02 0.00 0.03 -0.04 3.15 3.16 1ivzA8 PHE 14 HB3 0.02 0.01 -0.11 -0.04 3.06 2.94 1ivzA8 PHE 14 HD2 -0.18 -0.00 -0.44 -0.04 7.28 6.62 1ivzA8 PHE 14 HE2 -0.33 -0.03 -0.19 -0.04 7.38 6.79 1ivzA8 PHE 14 HZ -0.19 0.11 -0.25 -0.04 7.32 6.95 1ivzA8 ASN 15 H 0.15 0.24 0.32 -0.55 8.53 8.70 1ivzA8 ASN 15 HA 0.09 0.05 0.57 -0.75 4.76 4.71 1ivzA8 ASN 15 HB2 0.09 -0.04 0.11 -0.04 2.88 3.00 1ivzA8 ASN 15 HB3 0.11 0.00 0.04 -0.04 2.79 2.90 1ivzA8 ASN 15 HD21 0.07 0.09 -0.17 -0.04 7.03 6.98 1ivzA8 ASN 15 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 1ivzA8 LEU 16 H 0.10 0.40 0.26 -0.55 8.37 8.59 1ivzA8 LEU 16 HA 0.14 0.15 0.83 -0.75 4.35 4.71 1ivzA8 LEU 16 HB2 0.12 -0.05 -0.06 -0.04 1.64 1.61 1ivzA8 LEU 16 HB3 0.13 -0.20 -0.19 -0.04 1.64 1.34 1ivzA8 LEU 16 HG 0.13 0.05 -0.28 -0.04 1.64 1.50 1ivzA8 LEU 16 HD13 -0.18 0.02 -0.11 -0.04 0.93 0.61 1ivzA8 LEU 16 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.68 1ivzA8 ASN 17 H 0.23 0.44 0.27 -0.55 8.53 8.91 1ivzA8 ASN 17 HA 0.17 0.33 0.93 -0.75 4.76 5.44 1ivzA8 ASN 17 HB2 0.17 0.11 0.10 -0.04 2.88 3.22 1ivzA8 ASN 17 HB3 0.11 -0.06 0.03 -0.04 2.79 2.83 1ivzA8 ASN 17 HD21 0.04 -0.01 -0.02 -0.04 7.03 7.00 1ivzA8 ASN 17 HD22 0.03 -0.07 -0.05 -0.04 7.74 7.62 1ivzA8 PHE 18 H 0.03 0.32 0.10 -0.55 8.34 8.23 1ivzA8 PHE 18 HA 0.13 0.09 0.16 -0.75 4.62 4.24 1ivzA8 PHE 18 HB2 0.19 0.08 -0.05 -0.04 3.15 3.33 1ivzA8 PHE 18 HB3 0.18 0.15 -0.03 -0.04 3.06 3.32 1ivzA8 PHE 18 HD2 0.11 -0.01 -0.38 -0.04 7.28 6.96 1ivzA8 PHE 18 HE2 0.09 -0.01 -0.14 -0.04 7.38 7.28 1ivzA8 PHE 18 HZ 0.12 0.01 -0.09 -0.04 7.32 7.32 1ivzA8 THR 19 H 0.11 0.14 0.01 -0.55 8.28 7.99 1ivzA8 THR 19 HA -0.06 0.16 0.68 -0.75 4.39 4.41 1ivzA8 THR 19 HB 0.02 -0.04 0.05 -0.04 4.32 4.31 1ivzA8 THR 19 HG23 0.02 0.02 -0.28 -0.04 1.22 0.94 1ivzA8 ILE 20 H -0.04 0.69 0.32 -0.55 8.25 8.67 1ivzA8 ILE 20 HA 0.09 0.10 0.90 -0.75 4.18 4.52 1ivzA8 ILE 20 HB -0.00 0.04 0.12 -0.04 1.89 2.00 1ivzA8 ILE 20 HG12 0.13 0.03 -0.13 -0.04 1.49 1.48 1ivzA8 ILE 20 HG13 -0.26 0.05 -0.02 -0.04 1.21 0.94 1ivzA8 ILE 20 HG23 0.18 -0.01 -0.32 -0.04 0.93 0.74 1ivzA8 ILE 20 HD13 -0.15 -0.00 -0.03 -0.04 0.88 0.65 1ivzA8 THR 21 H -0.01 0.12 0.23 -0.55 8.28 8.07 1ivzA8 THR 21 HA -0.14 -0.07 0.37 -0.75 4.39 3.80 1ivzA8 THR 21 HB -0.05 0.04 0.02 -0.04 4.32 4.29 1ivzA8 THR 21 HG23 -0.42 -0.03 0.01 -0.04 1.22 0.73 1ivzA8 ASN 22 H 0.11 0.22 -0.44 -0.55 8.53 7.87 1ivzA8 ASN 22 HA 0.10 0.14 0.68 -0.75 4.76 4.92 1ivzA8 ASN 22 HB2 0.10 0.19 0.18 -0.04 2.88 3.31 1ivzA8 ASN 22 HB3 0.21 -0.03 0.22 -0.04 2.79 3.15 1ivzA8 ASN 22 HD21 -0.13 -0.16 0.10 -0.04 7.03 6.80 1ivzA8 ASN 22 HD22 -0.10 0.04 0.03 -0.04 7.74 7.68 1ivzA8 LEU 23 H 0.14 0.41 -0.67 -0.55 8.37 7.71 1ivzA8 LEU 23 HA 0.10 0.06 0.48 -0.75 4.35 4.25 1ivzA8 LEU 23 HB2 0.09 -0.02 -0.41 -0.04 1.64 1.26 1ivzA8 LEU 23 HB3 0.01 -0.07 0.02 -0.04 1.64 1.56 1ivzA8 LEU 23 HG -0.19 -0.07 -0.04 -0.04 1.64 1.29 1ivzA8 LEU 23 HD13 -0.15 -0.02 -0.22 -0.04 0.93 0.50 1ivzA8 LEU 23 HD23 0.12 0.05 0.10 -0.04 0.89 1.12 1ivzA8 PRO 24 HA 0.06 -0.09 0.15 -0.51 4.44 4.05 1ivzA8 PRO 24 HB2 0.02 0.04 -0.08 -0.04 2.28 2.21 1ivzA8 PRO 24 HB3 0.03 0.06 0.13 -0.04 2.02 2.19 1ivzA8 PRO 24 HG2 0.01 -0.05 0.01 -0.04 2.03 1.96 1ivzA8 PRO 24 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 1ivzA8 PRO 24 HD2 0.05 0.09 0.10 -0.04 3.68 3.87 1ivzA8 PRO 24 HD3 0.06 0.16 0.04 -0.04 3.65 3.87 1ivzA8 TYR 25 H 0.13 0.07 0.08 -0.55 8.29 8.02 1ivzA8 TYR 25 HA -0.04 0.10 0.65 -0.75 4.56 4.51 1ivzA8 TYR 25 HB2 -0.01 0.17 0.18 -0.04 3.06 3.37 1ivzA8 TYR 25 HB3 -0.01 -0.04 0.07 -0.04 2.98 2.96 1ivzA8 TYR 25 HD2 -0.01 0.04 -0.09 -0.04 7.15 7.05 1ivzA8 TYR 25 HE2 0.07 0.00 -0.21 -0.04 6.85 6.67 1ivzA8 SER 26 H -0.43 0.20 0.18 -0.55 8.46 7.85 1ivzA8 SER 26 HA -0.07 0.27 0.84 -0.75 4.49 4.78 1ivzA8 SER 26 HB2 -0.08 0.18 -0.18 -0.04 3.95 3.82 1ivzA8 SER 26 HB3 -0.10 -0.25 0.01 -0.04 3.93 3.55 1ivzA8 GLN 27 H -0.06 0.25 0.16 -0.55 8.47 8.27 1ivzA8 GLN 27 HA -0.07 0.15 0.39 -0.75 4.36 4.08 1ivzA8 GLN 27 HB2 -0.02 0.01 0.17 -0.04 2.15 2.27 1ivzA8 GLN 27 HB3 -0.02 0.04 -0.03 -0.04 2.02 1.97 1ivzA8 GLN 27 HG2 -0.00 0.02 0.06 -0.04 2.40 2.43 1ivzA8 GLN 27 HG3 -0.00 0.04 0.05 -0.04 2.39 2.44 1ivzA8 GLN 27 HE21 0.00 -0.02 0.04 -0.04 6.97 6.95 1ivzA8 GLN 27 HE22 0.00 0.04 -0.01 -0.04 7.69 7.68 1ivzA8 ASP 28 H -0.07 0.07 -0.26 -0.55 8.40 7.60 1ivzA8 ASP 28 HA -0.02 0.12 0.45 -0.75 4.63 4.43 1ivzA8 ASP 28 HB2 -0.04 0.04 0.07 -0.04 2.71 2.73 1ivzA8 ASP 28 HB3 -0.00 -0.15 0.01 -0.04 2.70 2.52 1ivzA8 ILE 29 H -0.14 0.15 -0.27 -0.55 8.25 7.44 1ivzA8 ILE 29 HA 0.11 0.01 0.28 -0.75 4.18 3.84 1ivzA8 ILE 29 HB -0.48 0.09 0.01 -0.04 1.89 1.46 1ivzA8 ILE 29 HG12 -0.20 -0.15 0.02 -0.04 1.49 1.12 1ivzA8 ILE 29 HG13 -0.28 0.16 -0.01 -0.04 1.21 1.04 1ivzA8 ILE 29 HG23 -0.19 0.02 -0.04 -0.04 0.93 0.68 1ivzA8 ILE 29 HD13 -0.15 -0.03 -0.28 -0.04 0.88 0.37 1ivzA8 ALA 30 H -0.09 0.15 -0.72 -0.55 8.40 7.20 1ivzA8 ALA 30 HA 0.09 0.10 0.52 -0.75 4.34 4.30 1ivzA8 ALA 30 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1ivzA8 GLN 31 H 0.00 0.28 -0.28 -0.55 8.47 7.92 1ivzA8 GLN 31 HA -0.08 0.26 0.92 -0.75 4.36 4.71 1ivzA8 GLN 31 HB2 -0.03 0.01 0.21 -0.04 2.15 2.29 1ivzA8 GLN 31 HB3 -0.07 -0.14 0.07 -0.04 2.02 1.84 1ivzA8 GLN 31 HG2 -0.03 0.09 -0.10 -0.04 2.40 2.33 1ivzA8 GLN 31 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.27 1ivzA8 GLN 31 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 1ivzA8 GLN 31 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.61 1ivzA8 PRO 32 HA -2.26 0.04 0.34 -0.51 4.44 2.05 1ivzA8 PRO 32 HB2 -0.32 0.01 0.25 -0.04 2.28 2.19 1ivzA8 PRO 32 HB3 -0.74 0.05 0.11 -0.04 2.02 1.40 1ivzA8 PRO 32 HG2 -0.14 0.02 0.10 -0.04 2.03 1.97 1ivzA8 PRO 32 HG3 -0.19 0.08 0.04 -0.04 2.03 1.92 1ivzA8 PRO 32 HD2 -0.16 0.06 0.14 -0.04 3.68 3.68 1ivzA8 PRO 32 HD3 -0.12 0.42 0.19 -0.04 3.65 4.10 1ivzA8 SER 33 H -0.25 0.57 0.35 -0.55 8.46 8.59 1ivzA8 SER 33 HA -0.07 0.12 0.56 -0.75 4.49 4.34 1ivzA8 SER 33 HB2 -0.09 0.13 -0.26 -0.04 3.95 3.69 1ivzA8 SER 33 HB3 -0.07 -0.08 -0.11 -0.04 3.93 3.63 1ivzA8 THR 34 H -0.05 0.26 0.25 -0.55 8.28 8.19 1ivzA8 THR 34 HA 0.01 0.12 0.41 -0.75 4.39 4.17 1ivzA8 THR 34 HB 0.01 -0.19 0.27 -0.04 4.32 4.37 1ivzA8 THR 34 HG23 -0.01 0.03 0.18 -0.04 1.22 1.37 1ivzA8 THR 35 H 0.02 0.12 0.21 -0.55 8.28 8.08 1ivzA8 THR 35 HA 0.05 0.25 0.64 -0.75 4.39 4.57 1ivzA8 THR 35 HB 0.02 -0.04 0.11 -0.04 4.32 4.37 1ivzA8 THR 35 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 1ivzA8 LYS 36 H 0.03 0.07 0.06 -0.55 8.42 8.02 1ivzA8 LYS 36 HA 0.00 0.13 0.36 -0.75 4.32 4.06 1ivzA8 LYS 36 HB2 -0.01 0.00 0.11 -0.04 1.87 1.94 1ivzA8 LYS 36 HB3 -0.01 -0.05 -0.12 -0.04 1.79 1.57 1ivzA8 LYS 36 HG2 -0.06 -0.03 -0.04 -0.04 1.46 1.30 1ivzA8 LYS 36 HG3 -0.06 0.04 0.00 -0.04 1.46 1.41 1ivzA8 LYS 36 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1ivzA8 LYS 36 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.63 1ivzA8 LYS 36 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1ivzA8 LYS 36 HE3 -0.00 0.04 -0.00 -0.04 2.99 2.98 1ivzA8 TYR 37 H 0.14 0.03 -0.55 -0.55 8.29 7.37 1ivzA8 TYR 37 HA 0.00 0.10 0.33 -0.75 4.56 4.24 1ivzA8 TYR 37 HB2 0.01 0.19 -0.02 -0.04 3.06 3.20 1ivzA8 TYR 37 HB3 0.02 -0.01 -0.01 -0.04 2.98 2.94 1ivzA8 TYR 37 HD2 0.07 0.12 -0.30 -0.04 7.15 7.00 1ivzA8 TYR 37 HE2 0.08 0.04 -0.08 -0.04 6.85 6.86 1ivzA8 GLN 38 H 0.25 0.32 -0.22 -0.55 8.47 8.27 1ivzA8 GLN 38 HA 0.19 0.06 0.35 -0.75 4.36 4.20 1ivzA8 GLN 38 HB2 0.09 0.04 0.10 -0.04 2.15 2.34 1ivzA8 GLN 38 HB3 0.10 -0.02 0.04 -0.04 2.02 2.10 1ivzA8 GLN 38 HG2 0.25 -0.14 -0.05 -0.04 2.40 2.42 1ivzA8 GLN 38 HG3 0.09 0.21 0.03 -0.04 2.39 2.67 1ivzA8 GLN 38 HE21 0.06 -0.00 -0.17 -0.04 6.97 6.81 1ivzA8 GLN 38 HE22 0.07 -0.00 -0.03 -0.04 7.69 7.68 1ivzA8 GLN 39 H 0.06 0.55 -0.37 -0.55 8.47 8.16 1ivzA8 GLN 39 HA 0.03 0.07 0.49 -0.75 4.36 4.19 1ivzA8 GLN 39 HB2 0.02 0.02 0.13 -0.04 2.15 2.28 1ivzA8 GLN 39 HB3 0.02 -0.01 -0.04 -0.04 2.02 1.94 1ivzA8 GLN 39 HG2 0.03 -0.02 -0.01 -0.04 2.40 2.36 1ivzA8 GLN 39 HG3 0.03 0.05 -0.01 -0.04 2.39 2.43 1ivzA8 GLN 39 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1ivzA8 GLN 39 HE22 0.02 0.00 -0.03 -0.04 7.69 7.65 1ivzA8 THR 40 H -0.04 0.67 0.03 -0.55 8.28 8.40 1ivzA8 THR 40 HA -0.07 0.02 0.41 -0.75 4.39 4.00 1ivzA8 THR 40 HB -0.26 0.07 0.12 -0.04 4.32 4.22 1ivzA8 THR 40 HG23 -0.42 -0.01 -0.03 -0.04 1.22 0.72 1ivzA8 LYS 41 H -0.07 0.54 -0.39 -0.55 8.42 7.95 1ivzA8 LYS 41 HA 0.19 0.02 0.44 -0.75 4.32 4.22 1ivzA8 LYS 41 HB2 -0.32 0.08 0.04 -0.04 1.87 1.63 1ivzA8 LYS 41 HB3 -0.04 -0.02 0.11 -0.04 1.79 1.80 1ivzA8 LYS 41 HG2 -0.02 -0.08 -0.21 -0.04 1.46 1.12 1ivzA8 LYS 41 HG3 -0.15 -0.01 -0.05 -0.04 1.46 1.22 1ivzA8 LYS 41 HD2 0.05 -0.02 -0.10 -0.04 1.69 1.57 1ivzA8 LYS 41 HD3 0.07 -0.02 -0.07 -0.04 1.68 1.62 1ivzA8 LYS 41 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1ivzA8 LYS 41 HE3 0.00 0.05 -0.05 -0.04 2.99 2.96 1ivzA8 ARG 42 H 0.02 0.55 -0.08 -0.55 8.46 8.40 1ivzA8 ARG 42 HA 0.03 -0.00 0.44 -0.75 4.34 4.05 1ivzA8 ARG 42 HB2 0.04 0.22 0.23 -0.04 1.90 2.35 1ivzA8 ARG 42 HB3 0.03 0.02 0.04 -0.04 1.80 1.86 1ivzA8 ARG 42 HG2 0.03 -0.01 0.00 -0.04 1.67 1.65 1ivzA8 ARG 42 HG3 0.03 -0.07 0.09 -0.04 1.67 1.68 1ivzA8 ARG 42 HD2 0.05 0.04 0.05 -0.04 3.22 3.31 1ivzA8 ARG 42 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 1ivzA8 SER 43 H 0.01 0.57 -0.31 -0.55 8.46 8.18 1ivzA8 SER 43 HA 0.04 0.01 0.39 -0.75 4.49 4.18 1ivzA8 SER 43 HB2 0.04 0.12 0.08 -0.04 3.95 4.15 1ivzA8 SER 43 HB3 -0.04 0.04 0.12 -0.04 3.93 4.01 1ivzA8 ILE 44 H -0.04 0.47 -0.23 -0.55 8.25 7.90 1ivzA8 ILE 44 HA -0.08 0.06 0.45 -0.75 4.18 3.85 1ivzA8 ILE 44 HB 0.05 0.08 0.10 -0.04 1.89 2.08 1ivzA8 ILE 44 HG12 -0.34 -0.05 0.02 -0.04 1.49 1.08 1ivzA8 ILE 44 HG13 -0.21 0.11 0.15 -0.04 1.21 1.22 1ivzA8 ILE 44 HG23 0.09 -0.04 -0.05 -0.04 0.93 0.89 1ivzA8 ILE 44 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.87 1ivzA8 GLU 45 H 0.03 0.53 -0.15 -0.55 8.60 8.45 1ivzA8 GLU 45 HA 0.07 -0.05 0.37 -0.75 4.29 3.92 1ivzA8 GLU 45 HB2 0.04 0.22 0.17 -0.04 2.09 2.48 1ivzA8 GLU 45 HB3 0.05 0.06 -0.02 -0.04 1.99 2.03 1ivzA8 GLU 45 HG2 0.09 -0.08 0.05 -0.04 2.34 2.36 1ivzA8 GLU 45 HG3 0.05 -0.06 0.02 -0.04 2.34 2.30 1ivzA8 ASN 46 H 0.02 0.47 -0.47 -0.55 8.53 8.00 1ivzA8 ASN 46 HA 0.01 0.03 0.46 -0.75 4.76 4.51 1ivzA8 ASN 46 HB2 0.03 0.25 0.18 -0.04 2.88 3.29 1ivzA8 ASN 46 HB3 0.03 0.04 0.05 -0.04 2.79 2.86 1ivzA8 ASN 46 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 1ivzA8 ASN 46 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 1ivzA8 ALA 47 H 0.01 0.41 -0.13 -0.55 8.40 8.14 1ivzA8 ALA 47 HA -0.02 0.05 0.42 -0.75 4.34 4.03 1ivzA8 ALA 47 HB3 0.05 0.03 0.07 -0.04 1.41 1.51 1ivzA8 LEU 48 H -0.05 0.42 -0.36 -0.55 8.37 7.83 1ivzA8 LEU 48 HA -0.36 0.05 0.45 -0.75 4.35 3.74 1ivzA8 LEU 48 HB2 0.01 0.14 0.12 -0.04 1.64 1.86 1ivzA8 LEU 48 HB3 -0.06 -0.08 -0.03 -0.04 1.64 1.42 1ivzA8 LEU 48 HG 0.09 0.31 -0.03 -0.04 1.64 1.97 1ivzA8 LEU 48 HD13 0.20 -0.04 -0.12 -0.04 0.93 0.93 1ivzA8 LEU 48 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.85 1ivzA8 ASN 49 H -0.14 0.51 -0.14 -0.55 8.53 8.22 1ivzA8 ASN 49 HA 0.02 0.01 0.42 -0.75 4.76 4.46 1ivzA8 ASN 49 HB2 0.03 0.15 0.22 -0.04 2.88 3.24 1ivzA8 ASN 49 HB3 -0.01 0.07 0.05 -0.04 2.79 2.85 1ivzA8 ASN 49 HD21 0.09 0.03 0.05 -0.04 7.03 7.16 1ivzA8 ASN 49 HD22 0.05 -0.02 -0.01 -0.04 7.74 7.72 1ivzA8 GLN 50 H -0.18 0.33 -0.41 -0.55 8.47 7.67 1ivzA8 GLN 50 HA -0.08 0.09 0.53 -0.75 4.36 4.14 1ivzA8 GLN 50 HB2 -0.05 -0.01 0.06 -0.04 2.15 2.11 1ivzA8 GLN 50 HB3 -0.08 0.11 0.12 -0.04 2.02 2.12 1ivzA8 GLN 50 HG2 -0.09 0.05 -0.31 -0.04 2.40 2.00 1ivzA8 GLN 50 HG3 -0.06 -0.03 -0.04 -0.04 2.39 2.22 1ivzA8 GLN 50 HE21 -0.05 0.01 -0.05 -0.04 6.97 6.84 1ivzA8 GLN 50 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1ivzA8 LEU 51 H -0.38 0.29 -0.32 -0.55 8.37 7.41 1ivzA8 LEU 51 HA -0.16 0.06 0.42 -0.75 4.35 3.91 1ivzA8 LEU 51 HB2 -0.22 0.16 0.16 -0.04 1.64 1.69 1ivzA8 LEU 51 HB3 -0.56 0.07 0.10 -0.04 1.64 1.21 1ivzA8 LEU 51 HG -0.12 -0.01 0.07 -0.04 1.64 1.54 1ivzA8 LEU 51 HD13 -0.07 -0.00 -0.03 -0.04 0.93 0.79 1ivzA8 LEU 51 HD23 0.08 -0.02 -0.21 -0.04 0.89 0.70 1ivzA8 PHE 52 H -0.77 0.44 -0.28 -0.55 8.34 7.18 1ivzA8 PHE 52 HA -0.39 -0.02 0.37 -0.75 4.62 3.83 1ivzA8 PHE 52 HB2 -0.22 0.15 -0.01 -0.04 3.15 3.03 1ivzA8 PHE 52 HB3 -0.60 -0.02 -0.12 -0.04 3.06 2.27 1ivzA8 PHE 52 HD2 -0.49 0.02 -0.11 -0.04 7.28 6.66 1ivzA8 PHE 52 HE2 -0.06 -0.11 -0.14 -0.04 7.38 7.02 1ivzA8 PHE 52 HZ 0.09 -0.12 -0.14 -0.04 7.32 7.12 1ivzA8 ARG 53 H -0.03 0.32 -0.19 -0.55 8.46 8.01 1ivzA8 ARG 53 HA 0.02 0.06 0.37 -0.75 4.34 4.04 1ivzA8 ARG 53 HB2 -0.02 0.07 0.18 -0.04 1.90 2.09 1ivzA8 ARG 53 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.71 1ivzA8 ARG 53 HG2 0.01 -0.03 0.06 -0.04 1.67 1.66 1ivzA8 ARG 53 HG3 0.03 0.01 0.05 -0.04 1.67 1.72 1ivzA8 ARG 53 HD2 0.01 0.13 0.03 -0.04 3.22 3.35 1ivzA8 ARG 53 HD3 0.01 -0.06 0.01 -0.04 3.22 3.13 1ivzA8 ASN 54 H -0.06 0.16 -0.62 -0.55 8.53 7.46 1ivzA8 ASN 54 HA -0.03 0.11 0.73 -0.75 4.76 4.83 1ivzA8 ASN 54 HB2 -0.07 0.10 0.11 -0.04 2.88 2.98 1ivzA8 ASN 54 HB3 -0.05 -0.09 0.00 -0.04 2.79 2.61 1ivzA8 ASN 54 HD21 -0.07 0.14 -0.04 -0.04 7.03 7.02 1ivzA8 ASN 54 HD22 -0.04 -0.09 -0.02 -0.04 7.74 7.54 1ivzA8 SER 55 H -0.04 0.28 -0.18 -0.55 8.46 7.97 1ivzA8 SER 55 HA -0.02 -0.01 0.41 -0.75 4.49 4.11 1ivzA8 SER 55 HB2 0.04 -0.27 0.05 -0.04 3.95 3.73 1ivzA8 SER 55 HB3 -0.00 0.20 0.09 -0.04 3.93 4.18 1ivzA8 SER 56 H 0.02 0.09 0.18 -0.55 8.46 8.20 1ivzA8 SER 56 HA 0.02 0.19 0.42 -0.75 4.49 4.37 1ivzA8 SER 56 HB2 0.02 -0.00 0.17 -0.04 3.95 4.10 1ivzA8 SER 56 HB3 0.05 -0.05 -0.00 -0.04 3.93 3.89 1ivzA8 ILE 57 H 0.09 0.04 -0.36 -0.55 8.25 7.46 1ivzA8 ILE 57 HA 0.15 0.17 0.66 -0.75 4.18 4.41 1ivzA8 ILE 57 HB 0.34 -0.12 0.19 -0.04 1.89 2.26 1ivzA8 ILE 57 HG12 0.16 -0.04 -0.02 -0.04 1.49 1.56 1ivzA8 ILE 57 HG13 0.16 0.14 -0.08 -0.04 1.21 1.39 1ivzA8 ILE 57 HG23 0.20 0.02 -0.06 -0.04 0.93 1.05 1ivzA8 ILE 57 HD13 0.50 -0.02 -0.06 -0.04 0.88 1.26 1ivzA8 LYS 58 H 0.05 0.41 -0.75 -0.55 8.42 7.58 1ivzA8 LYS 58 HA 0.04 0.12 0.53 -0.75 4.32 4.26 1ivzA8 LYS 58 HB2 0.01 -0.08 0.16 -0.04 1.87 1.92 1ivzA8 LYS 58 HB3 0.01 0.31 -0.06 -0.04 1.79 2.01 1ivzA8 LYS 58 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.39 1ivzA8 LYS 58 HG3 -0.00 -0.13 0.08 -0.04 1.46 1.37 1ivzA8 LYS 58 HD2 -0.00 0.13 0.13 -0.04 1.69 1.91 1ivzA8 LYS 58 HD3 -0.00 0.14 -0.10 -0.04 1.68 1.68 1ivzA8 LYS 58 HE2 -0.01 -0.10 0.03 -0.04 2.99 2.88 1ivzA8 LYS 58 HE3 -0.01 -0.05 0.04 -0.04 2.99 2.94 1ivzA8 SER 59 H 0.04 0.06 -0.53 -0.55 8.46 7.49 1ivzA8 SER 59 HA -0.10 0.24 0.73 -0.75 4.49 4.60 1ivzA8 SER 59 HB2 -0.52 -0.01 -0.10 -0.04 3.95 3.29 1ivzA8 SER 59 HB3 -0.16 0.12 -0.08 -0.04 3.93 3.77 1ivzA8 TYR 60 H 0.09 0.01 0.08 -0.55 8.29 7.92 1ivzA8 TYR 60 HA 0.05 0.19 0.71 -0.75 4.56 4.76 1ivzA8 TYR 60 HB2 0.26 -0.01 0.06 -0.04 3.06 3.33 1ivzA8 TYR 60 HB3 0.22 -0.05 0.04 -0.04 2.98 3.15 1ivzA8 TYR 60 HD2 0.10 -0.04 -0.19 -0.04 7.15 6.99 1ivzA8 TYR 60 HE2 0.05 0.09 -0.12 -0.04 6.85 6.82 1ivzA8 PHE 61 H 0.12 0.08 0.10 -0.55 8.34 8.08 1ivzA8 PHE 61 HA -1.11 -0.03 0.52 -0.75 4.62 3.25 1ivzA8 PHE 61 HB2 -0.38 0.01 0.17 -0.04 3.15 2.91 1ivzA8 PHE 61 HB3 -0.25 0.09 0.04 -0.04 3.06 2.90 1ivzA8 PHE 61 HD2 -0.47 -0.01 -0.39 -0.04 7.28 6.38 1ivzA8 PHE 61 HE2 -0.81 -0.14 -0.22 -0.04 7.38 6.17 1ivzA8 PHE 61 HZ -0.64 -0.11 -0.15 -0.04 7.32 6.39 1ivzA8 SER 62 H -0.58 0.17 0.27 -0.55 8.46 7.78 1ivzA8 SER 62 HA -0.00 0.19 0.67 -0.75 4.49 4.59 1ivzA8 SER 62 HB2 -0.14 -0.05 -0.07 -0.04 3.95 3.64 1ivzA8 SER 62 HB3 -0.04 0.01 -0.10 -0.04 3.93 3.76 1ivzA8 ASP 63 H -0.25 0.31 0.16 -0.55 8.40 8.09 1ivzA8 ASP 63 HA 0.13 0.07 0.35 -0.75 4.63 4.43 1ivzA8 ASP 63 HB2 0.08 0.10 -0.42 -0.04 2.71 2.43 1ivzA8 ASP 63 HB3 0.07 0.06 -0.05 -0.04 2.70 2.74 1ivzA8 CYS 64 H 0.31 0.15 0.15 -0.55 8.50 8.56 1ivzA8 CYS 64 HA 0.06 0.28 1.09 -0.75 4.58 5.26 1ivzA8 CYS 64 HB2 0.57 0.02 0.01 -0.04 2.97 3.54 1ivzA8 CYS 64 HB3 0.22 -0.06 -0.03 -0.04 2.97 3.06 1ivzA8 GLN 65 H 0.07 -0.02 0.19 -0.55 8.47 8.16 1ivzA8 GLN 65 HA 0.02 0.18 0.77 -0.75 4.36 4.59 1ivzA8 GLN 65 HB2 -0.03 0.09 -0.16 -0.04 2.15 2.02 1ivzA8 GLN 65 HB3 -0.03 -0.07 0.17 -0.04 2.02 2.05 1ivzA8 GLN 65 HG2 -0.04 -0.02 -0.09 -0.04 2.40 2.21 1ivzA8 GLN 65 HG3 -0.02 0.07 -0.24 -0.04 2.39 2.15 1ivzA8 GLN 65 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.82 1ivzA8 GLN 65 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 1ivzA8 VAL 66 H 0.01 0.20 0.02 -0.55 8.24 7.92 1ivzA8 VAL 66 HA -0.08 -0.02 0.48 -0.75 4.13 3.76 1ivzA8 VAL 66 HB -0.04 -0.05 0.04 -0.04 2.12 2.03 1ivzA8 VAL 66 HG13 -0.06 0.01 0.06 -0.04 0.97 0.93 1ivzA8 VAL 66 HG23 -0.43 0.02 -0.18 -0.04 0.95 0.31 1ivzA8 LEU 67 H -0.08 0.47 0.59 -0.55 8.37 8.81 1ivzA8 LEU 67 HA -0.05 -0.01 0.40 -0.75 4.35 3.94 1ivzA8 LEU 67 HB2 -0.07 -0.01 0.27 -0.04 1.64 1.79 1ivzA8 LEU 67 HB3 -0.04 -0.08 0.05 -0.04 1.64 1.53 1ivzA8 LEU 67 HG -0.03 0.14 0.10 -0.04 1.64 1.80 1ivzA8 LEU 67 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 1ivzA8 LEU 67 HD23 -0.04 -0.04 -0.07 -0.04 0.89 0.71 1ivzA8 ALA 68 H -0.20 0.31 0.19 -0.55 8.40 8.15 1ivzA8 ALA 68 HA -0.27 0.16 0.41 -0.75 4.34 3.88 1ivzA8 ALA 68 HB3 0.01 0.02 -0.08 -0.04 1.41 1.31 1ivzA8 PHE 69 H 0.11 0.24 0.13 -0.55 8.34 8.27 1ivzA8 PHE 69 HA 0.01 0.27 1.00 -0.75 4.62 5.14 1ivzA8 PHE 69 HB2 0.16 0.02 0.02 -0.04 3.15 3.31 1ivzA8 PHE 69 HB3 0.15 0.02 -0.09 -0.04 3.06 3.10 1ivzA8 PHE 69 HD2 -0.09 0.04 -0.13 -0.04 7.28 7.05 1ivzA8 PHE 69 HE2 -0.33 0.00 -0.11 -0.04 7.38 6.90 1ivzA8 PHE 69 HZ -0.19 0.04 -0.16 -0.04 7.32 6.97 1ivzA8 ARG 70 H 0.12 0.82 0.29 -0.55 8.46 9.15 1ivzA8 ARG 70 HA 0.02 0.15 0.78 -0.75 4.34 4.54 1ivzA8 ARG 70 HB2 0.01 0.08 0.04 -0.04 1.90 1.99 1ivzA8 ARG 70 HB3 -0.02 -0.10 0.03 -0.04 1.80 1.67 1ivzA8 ARG 70 HG2 -0.02 0.01 0.01 -0.04 1.67 1.63 1ivzA8 ARG 70 HG3 -0.04 -0.10 0.15 -0.04 1.67 1.63 1ivzA8 ARG 70 HD2 0.01 0.03 -0.07 -0.04 3.22 3.15 1ivzA8 ARG 70 HD3 0.00 0.01 -0.06 -0.04 3.22 3.13 1ivzA8 SER 71 H -0.17 0.14 0.16 -0.55 8.46 8.05 1ivzA8 SER 71 HA -0.82 0.20 0.76 -0.75 4.49 3.87 1ivzA8 SER 71 HB2 -0.64 0.06 0.02 -0.04 3.95 3.35 1ivzA8 SER 71 HB3 -0.24 0.01 -0.01 -0.04 3.93 3.65 1ivzA8 VAL 72 H -0.23 0.27 0.15 -0.55 8.24 7.88 1ivzA8 VAL 72 HA -0.05 0.21 0.79 -0.75 4.13 4.32 1ivzA8 VAL 72 HB 0.02 -0.12 0.03 -0.04 2.12 2.01 1ivzA8 VAL 72 HG13 0.02 0.04 -0.33 -0.04 0.97 0.67 1ivzA8 VAL 72 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.88 1ivzA8 SER 73 H -0.02 0.24 0.06 -0.55 8.46 8.19 1ivzA8 SER 73 HA -0.03 0.23 0.84 -0.75 4.49 4.78 1ivzA8 SER 73 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.97 1ivzA8 SER 73 HB3 -0.01 0.08 0.21 -0.04 3.93 4.16 1ivzA8 ASN 74 H -0.02 -0.10 -0.32 -0.55 8.53 7.54 1ivzA8 ASN 74 HA 0.00 0.30 0.88 -0.75 4.76 5.19 1ivzA8 ASN 74 HB2 0.05 -0.13 0.09 -0.04 2.88 2.85 1ivzA8 ASN 74 HB3 0.06 0.08 -0.03 -0.04 2.79 2.86 1ivzA8 ASN 74 HD21 0.03 0.04 0.02 -0.04 7.03 7.07 1ivzA8 ASN 74 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 1ivzA8 ASN 75 H -0.11 -0.10 0.10 -0.55 8.53 7.87 1ivzA8 ASN 75 HA -0.07 0.33 0.86 -0.75 4.76 5.13 1ivzA8 ASN 75 HB2 -0.07 -0.04 -0.01 -0.04 2.88 2.73 1ivzA8 ASN 75 HB3 -0.71 -0.10 -0.07 -0.04 2.79 1.87 1ivzA8 ASN 75 HD21 -0.12 -0.02 -0.08 -0.04 7.03 6.77 1ivzA8 ASN 75 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 1ivzA8 ASN 76 H -0.16 -0.16 0.02 -0.55 8.53 7.68 1ivzA8 ASN 76 HA -0.07 0.10 0.39 -0.75 4.76 4.43 1ivzA8 ASN 76 HB2 -0.05 0.17 -0.47 -0.04 2.88 2.49 1ivzA8 ASN 76 HB3 -0.03 0.03 0.29 -0.04 2.79 3.04 1ivzA8 ASN 76 HD21 0.00 -0.02 0.14 -0.04 7.03 7.11 1ivzA8 ASN 76 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.74 1ivzA8 ASN 77 H -0.40 -0.13 -0.19 -0.55 8.53 7.26 1ivzA8 ASN 77 HA -0.02 0.10 0.72 -0.75 4.76 4.81 1ivzA8 ASN 77 HB2 -0.09 0.13 -0.29 -0.04 2.88 2.59 1ivzA8 ASN 77 HB3 -0.09 -0.00 0.02 -0.04 2.79 2.67 1ivzA8 ASN 77 HD21 -0.01 0.11 0.07 -0.04 7.03 7.16 1ivzA8 ASN 77 HD22 0.01 -0.03 0.07 -0.04 7.74 7.74 1ivzA8 HIS 78 H -0.08 -0.07 0.10 -0.55 8.41 7.81 1ivzA8 HIS 78 HA 0.04 0.43 0.78 -0.75 4.63 5.12 1ivzA8 HIS 78 HB2 0.00 -0.11 -0.07 -0.04 3.26 3.05 1ivzA8 HIS 78 HB3 0.02 -0.08 -0.09 -0.04 3.20 3.01 1ivzA8 HIS 78 HD2 0.01 -0.06 -0.05 -0.04 6.97 6.83 1ivzA8 HIS 78 HE1 0.02 0.11 -0.06 -0.04 7.75 7.78 1ivzA8 THR 79 H 0.12 0.06 -0.05 -0.55 8.28 7.87 1ivzA8 THR 79 HA 0.05 0.16 0.57 -0.75 4.39 4.41 1ivzA8 THR 79 HB 0.00 -0.03 -0.01 -0.04 4.32 4.24 1ivzA8 THR 79 HG23 0.08 -0.02 -0.19 -0.04 1.22 1.06 1ivzA8 GLY 80 H 0.01 0.65 0.09 -0.55 8.43 8.64 1ivzA8 GLY 80 HA2 -0.01 -0.04 0.54 -0.51 4.01 3.99 1ivzA8 GLY 80 HA3 0.01 0.05 0.29 -0.51 4.01 3.84 1ivzA8 VAL 81 H -0.18 0.24 -0.01 -0.55 8.24 7.75 1ivzA8 VAL 81 HA -0.01 0.11 0.55 -0.75 4.13 4.02 1ivzA8 VAL 81 HB -0.93 -0.06 0.15 -0.04 2.12 1.24 1ivzA8 VAL 81 HG13 -0.14 -0.02 -0.10 -0.04 0.97 0.66 1ivzA8 VAL 81 HG23 -0.52 0.02 0.09 -0.04 0.95 0.50 1ivzA8 ASP 82 H -0.20 0.42 0.25 -0.55 8.40 8.31 1ivzA8 ASP 82 HA -0.01 0.27 1.05 -0.75 4.63 5.19 1ivzA8 ASP 82 HB2 -0.12 0.11 0.16 -0.04 2.71 2.82 1ivzA8 ASP 82 HB3 -0.04 -0.03 0.16 -0.04 2.70 2.75 1ivzA8 SER 83 H 0.05 0.52 0.08 -0.55 8.46 8.56 1ivzA8 SER 83 HA -0.01 0.17 0.96 -0.75 4.49 4.85 1ivzA8 SER 83 HB2 0.12 -0.15 -0.01 -0.04 3.95 3.86 1ivzA8 SER 83 HB3 0.07 -0.01 -0.10 -0.04 3.93 3.85 1ivzA8 LEU 84 H 0.05 -0.07 0.15 -0.55 8.37 7.96 1ivzA8 LEU 84 HA 0.06 0.01 0.96 -0.75 4.35 4.63 1ivzA8 LEU 84 HB2 -0.02 0.11 -0.11 -0.04 1.64 1.58 1ivzA8 LEU 84 HB3 -0.04 -0.03 0.17 -0.04 1.64 1.71 1ivzA8 LEU 84 HG -0.10 0.05 -0.10 -0.04 1.64 1.45 1ivzA8 LEU 84 HD13 -0.12 -0.04 -0.39 -0.04 0.93 0.34 1ivzA8 LEU 84 HD23 0.03 0.04 -0.27 -0.04 0.89 0.65 1ivzA8 CYS 85 H 0.13 0.72 0.27 -0.55 8.50 9.08 1ivzA8 CYS 85 HA 0.10 0.05 0.51 -0.75 4.58 4.49 1ivzA8 CYS 85 HB2 0.30 0.08 0.25 -0.04 2.97 3.56 1ivzA8 CYS 85 HB3 0.35 -0.00 0.06 -0.04 2.97 3.34 1ivzA8 ASN 86 H -0.11 0.42 0.56 -0.55 8.53 8.86 1ivzA8 ASN 86 HA 0.16 -0.00 0.61 -0.75 4.76 4.77 1ivzA8 ASN 86 HB2 -0.11 0.21 0.17 -0.04 2.88 3.11 1ivzA8 ASN 86 HB3 -0.07 -0.01 0.00 -0.04 2.79 2.67 1ivzA8 ASN 86 HD21 -0.09 0.04 -0.15 -0.04 7.03 6.79 1ivzA8 ASN 86 HD22 -0.19 -0.03 -0.07 -0.04 7.74 7.41 1ivzA8 PHE 87 H 0.27 0.36 0.37 -0.55 8.34 8.79 1ivzA8 PHE 87 HA -0.29 -0.04 1.03 -0.75 4.62 4.57 1ivzA8 PHE 87 HB2 -0.13 0.16 0.05 -0.04 3.15 3.19 1ivzA8 PHE 87 HB3 -0.08 0.07 0.03 -0.04 3.06 3.04 1ivzA8 PHE 87 HD2 -0.13 0.07 -0.39 -0.04 7.28 6.79 1ivzA8 PHE 87 HE2 -0.01 -0.04 -0.11 -0.04 7.38 7.18 1ivzA8 PHE 87 HZ 0.23 -0.05 -0.06 -0.04 7.32 7.40 1ivzA8 SER 88 H 0.04 0.47 0.29 -0.55 8.46 8.71 1ivzA8 SER 88 HA 0.04 0.14 0.61 -0.75 4.49 4.52 1ivzA8 SER 88 HB2 0.07 0.31 0.23 -0.04 3.95 4.53 1ivzA8 SER 88 HB3 0.08 -0.17 0.13 -0.04 3.93 3.92 1ivzA8 PRO 89 HA 0.00 0.26 0.45 -0.51 4.44 4.64 1ivzA8 PRO 89 HB2 0.02 0.11 -0.03 -0.04 2.28 2.34 1ivzA8 PRO 89 HB3 0.01 -0.10 -0.20 -0.04 2.02 1.69 1ivzA8 PRO 89 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 1ivzA8 PRO 89 HG3 0.02 0.03 -0.03 -0.04 2.03 2.01 1ivzA8 PRO 89 HD2 0.04 0.08 0.23 -0.04 3.68 3.99 1ivzA8 PRO 89 HD3 0.03 0.14 0.16 -0.04 3.65 3.93 1ivzA8 LEU 90 H 0.09 0.02 -0.17 -0.55 8.37 7.76 1ivzA8 LEU 90 HA 0.10 0.09 0.42 -0.75 4.35 4.20 1ivzA8 LEU 90 HB2 0.19 -0.04 0.06 -0.04 1.64 1.81 1ivzA8 LEU 90 HB3 0.28 -0.02 -0.04 -0.04 1.64 1.83 1ivzA8 LEU 90 HG 0.07 0.03 0.04 -0.04 1.64 1.75 1ivzA8 LEU 90 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 1ivzA8 LEU 90 HD23 0.04 0.00 0.00 -0.04 0.89 0.90 1ivzA8 ALA 91 H 0.18 0.09 -0.45 -0.55 8.40 7.66 1ivzA8 ALA 91 HA -0.47 -0.08 0.32 -0.75 4.34 3.35 1ivzA8 ALA 91 HB3 0.12 -0.02 -0.01 -0.04 1.41 1.45 1ivzA8 ARG 92 H -0.30 -0.12 0.10 -0.55 8.46 7.59 1ivzA8 ARG 92 HA -0.10 0.14 0.43 -0.75 4.34 4.06 1ivzA8 ARG 92 HB2 -0.07 0.37 -0.20 -0.04 1.90 1.95 1ivzA8 ARG 92 HB3 -0.11 -0.10 -0.02 -0.04 1.80 1.53 1ivzA8 ARG 92 HG2 -0.06 -0.07 -0.10 -0.04 1.67 1.40 1ivzA8 ARG 92 HG3 -0.06 -0.01 0.10 -0.04 1.67 1.66 1ivzA8 ARG 92 HD2 -0.03 0.13 0.01 -0.04 3.22 3.28 1ivzA8 ARG 92 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1ivzA8 ARG 93 H -0.24 0.11 0.11 -0.55 8.46 7.89 1ivzA8 ARG 93 HA -0.08 0.25 0.75 -0.75 4.34 4.51 1ivzA8 ARG 93 HB2 -0.11 -0.02 0.16 -0.04 1.90 1.88 1ivzA8 ARG 93 HB3 -0.06 0.02 0.18 -0.04 1.80 1.90 1ivzA8 ARG 93 HG2 -0.04 0.02 0.02 -0.04 1.67 1.63 1ivzA8 ARG 93 HG3 -0.07 0.03 -0.14 -0.04 1.67 1.45 1ivzA8 ARG 93 HD2 -0.04 0.06 -0.01 -0.04 3.22 3.19 1ivzA8 ARG 93 HD3 -0.15 -0.06 0.04 -0.04 3.22 3.01 1ivzA8 VAL 94 H -0.12 0.23 -0.62 -0.55 8.24 7.17 1ivzA8 VAL 94 HA -0.11 0.13 0.73 -0.75 4.13 4.12 1ivzA8 VAL 94 HB -0.19 0.07 -0.13 -0.04 2.12 1.83 1ivzA8 VAL 94 HG13 -0.70 0.01 -0.08 -0.04 0.97 0.16 1ivzA8 VAL 94 HG23 -0.17 -0.03 -0.12 -0.04 0.95 0.59 1ivzA8 ASP 95 H -0.21 0.16 0.17 -0.55 8.40 7.98 1ivzA8 ASP 95 HA -0.20 0.26 0.75 -0.75 4.63 4.68 1ivzA8 ASP 95 HB2 -0.12 -0.07 0.01 -0.04 2.71 2.49 1ivzA8 ASP 95 HB3 -0.14 -0.08 0.10 -0.04 2.70 2.54 1ivzA8 ARG 96 H -0.38 0.25 0.14 -0.55 8.46 7.92 1ivzA8 ARG 96 HA -0.87 0.10 0.32 -0.75 4.34 3.13 1ivzA8 ARG 96 HB2 -0.24 0.42 0.05 -0.04 1.90 2.08 1ivzA8 ARG 96 HB3 -0.25 -0.04 0.10 -0.04 1.80 1.56 1ivzA8 ARG 96 HG2 -0.16 -0.11 0.19 -0.04 1.67 1.54 1ivzA8 ARG 96 HG3 -0.21 0.05 0.03 -0.04 1.67 1.51 1ivzA8 ARG 96 HD2 -0.04 0.09 0.09 -0.04 3.22 3.33 1ivzA8 ARG 96 HD3 0.02 -0.08 0.14 -0.04 3.22 3.25 1ivzA8 VAL 97 H -0.19 0.11 -0.08 -0.55 8.24 7.53 1ivzA8 VAL 97 HA -0.08 0.13 0.41 -0.75 4.13 3.83 1ivzA8 VAL 97 HB -0.06 0.01 -0.00 -0.04 2.12 2.02 1ivzA8 VAL 97 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 1ivzA8 VAL 97 HG23 -0.11 0.01 0.06 -0.04 0.95 0.87 1ivzA8 ALA 98 H -0.13 0.08 -0.57 -0.55 8.40 7.22 1ivzA8 ALA 98 HA 0.01 0.08 0.40 -0.75 4.34 4.08 1ivzA8 ALA 98 HB3 -0.03 0.06 0.13 -0.04 1.41 1.53 1ivzA8 ILE 99 H -0.06 0.38 -0.03 -0.55 8.25 7.98 1ivzA8 ILE 99 HA 0.22 0.04 0.36 -0.75 4.18 4.05 1ivzA8 ILE 99 HB 0.05 0.08 0.00 -0.04 1.89 1.99 1ivzA8 ILE 99 HG12 0.74 0.02 -0.03 -0.04 1.49 2.18 1ivzA8 ILE 99 HG13 0.09 -0.07 0.05 -0.04 1.21 1.24 1ivzA8 ILE 99 HG23 0.36 0.00 -0.05 -0.04 0.93 1.19 1ivzA8 ILE 99 HD13 -0.11 0.00 -0.10 -0.04 0.88 0.63 1ivzA8 TYR 100 H 0.08 0.29 -0.50 -0.55 8.29 7.62 1ivzA8 TYR 100 HA 0.03 0.07 0.41 -0.75 4.56 4.31 1ivzA8 TYR 100 HB2 -0.18 0.05 0.09 -0.04 3.06 2.97 1ivzA8 TYR 100 HB3 -0.12 0.04 0.15 -0.04 2.98 3.01 1ivzA8 TYR 100 HD2 -0.08 -0.04 -0.09 -0.04 7.15 6.90 1ivzA8 TYR 100 HE2 0.01 0.04 -0.31 -0.04 6.85 6.55 1ivzA8 GLU 101 H 0.08 0.69 -0.01 -0.55 8.60 8.81 1ivzA8 GLU 101 HA -0.11 0.05 0.49 -0.75 4.29 3.97 1ivzA8 GLU 101 HB2 0.02 0.12 0.25 -0.04 2.09 2.45 1ivzA8 GLU 101 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.93 1ivzA8 GLU 101 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 1ivzA8 GLU 101 HG3 0.06 0.07 0.07 -0.04 2.34 2.50 1ivzA8 GLU 102 H 0.04 0.66 0.04 -0.55 8.60 8.79 1ivzA8 GLU 102 HA -0.00 0.03 0.41 -0.75 4.29 3.97 1ivzA8 GLU 102 HB2 0.10 0.19 0.13 -0.04 2.09 2.48 1ivzA8 GLU 102 HB3 0.08 0.04 -0.03 -0.04 1.99 2.04 1ivzA8 GLU 102 HG2 0.07 -0.22 0.09 -0.04 2.34 2.24 1ivzA8 GLU 102 HG3 0.03 0.01 0.14 -0.04 2.34 2.48 1ivzA8 PHE 103 H 0.11 0.25 -0.70 -0.55 8.34 7.44 1ivzA8 PHE 103 HA -0.10 0.09 0.55 -0.75 4.62 4.40 1ivzA8 PHE 103 HB2 -0.02 0.05 0.06 -0.04 3.15 3.19 1ivzA8 PHE 103 HB3 -0.14 0.10 0.10 -0.04 3.06 3.08 1ivzA8 PHE 103 HD2 -0.19 0.03 -0.10 -0.04 7.28 6.98 1ivzA8 PHE 103 HE2 -0.45 0.01 -0.10 -0.04 7.38 6.79 1ivzA8 PHE 103 HZ -0.91 -0.00 -0.10 -0.04 7.32 6.27 1ivzA8 LEU 104 H -0.15 0.41 -0.17 -0.55 8.37 7.91 1ivzA8 LEU 104 HA -0.33 0.04 0.42 -0.75 4.35 3.72 1ivzA8 LEU 104 HB2 -0.27 0.09 0.25 -0.04 1.64 1.67 1ivzA8 LEU 104 HB3 -0.21 -0.08 -0.10 -0.04 1.64 1.21 1ivzA8 LEU 104 HG -0.90 0.20 0.03 -0.04 1.64 0.92 1ivzA8 LEU 104 HD13 -0.47 -0.02 -0.10 -0.04 0.93 0.30 1ivzA8 LEU 104 HD23 -0.23 -0.01 -0.18 -0.04 0.89 0.43 1ivzA8 ARG 105 H -0.14 0.68 -0.02 -0.55 8.46 8.43 1ivzA8 ARG 105 HA -0.13 -0.01 0.41 -0.75 4.34 3.84 1ivzA8 ARG 105 HB2 -0.08 0.11 0.12 -0.04 1.90 2.01 1ivzA8 ARG 105 HB3 -0.10 0.07 -0.02 -0.04 1.80 1.71 1ivzA8 ARG 105 HG2 -0.09 0.03 0.02 -0.04 1.67 1.58 1ivzA8 ARG 105 HG3 -0.09 -0.04 0.08 -0.04 1.67 1.58 1ivzA8 ARG 105 HD2 -0.05 -0.00 -0.00 -0.04 3.22 3.13 1ivzA8 ARG 105 HD3 -0.05 0.01 0.01 -0.04 3.22 3.15 1ivzA8 MET 106 H -0.20 0.22 -0.52 -0.55 8.47 7.41 1ivzA8 MET 106 HA -0.18 0.12 0.62 -0.75 4.52 4.33 1ivzA8 MET 106 HB2 -0.14 0.12 0.13 -0.04 2.15 2.22 1ivzA8 MET 106 HB3 -0.25 0.04 0.04 -0.04 2.03 1.81 1ivzA8 MET 106 HG2 -0.14 -0.04 0.04 -0.04 2.63 2.45 1ivzA8 MET 106 HG3 -0.13 -0.03 0.16 -0.04 2.56 2.51 1ivzA8 MET 106 HE3 -0.07 0.01 -0.11 -0.04 2.10 1.90 1ivzA8 THR 107 H -0.37 0.26 -0.35 -0.55 8.28 7.27 1ivzA8 THR 107 HA -0.21 0.23 0.84 -0.75 4.39 4.50 1ivzA8 THR 107 HB -0.32 -0.12 -0.07 -0.04 4.32 3.77 1ivzA8 THR 107 HG23 -1.48 -0.05 -0.06 -0.04 1.22 -0.41 1ivzA8 HIS 108 H -0.20 0.24 -0.73 -0.55 8.41 7.18 1ivzA8 HIS 108 HA -0.08 0.08 0.32 -0.75 4.63 4.19 1ivzA8 HIS 108 HB2 -0.07 0.06 -0.26 -0.04 3.26 2.95 1ivzA8 HIS 108 HB3 -0.05 -0.03 0.24 -0.04 3.20 3.32 1ivzA8 HIS 108 HD2 -0.06 0.07 -0.02 -0.04 6.97 6.91 1ivzA8 HIS 108 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.66 1ivzA8 ASN 109 H -0.12 0.31 -0.00 -0.55 8.53 8.18 1ivzA8 ASN 109 HA -0.08 -0.04 0.16 -0.75 4.76 4.04 1ivzA8 ASN 109 HB2 0.01 0.15 -0.38 -0.04 2.88 2.61 1ivzA8 ASN 109 HB3 -0.01 -0.02 0.19 -0.04 2.79 2.91 1ivzA8 ASN 109 HD21 0.01 0.03 -0.13 -0.04 7.03 6.89 1ivzA8 ASN 109 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 1ivzA8 GLY 110 H -0.14 0.15 -0.62 -0.55 8.43 7.28 1ivzA8 GLY 110 HA2 -0.14 -0.04 0.24 -0.51 4.01 3.57 1ivzA8 GLY 110 HA3 -0.06 0.02 0.51 -0.51 4.01 3.96 1ivzA8 THR 111 H -0.01 0.52 0.00 -0.55 8.28 8.24 1ivzA8 THR 111 HA 0.03 0.28 0.95 -0.75 4.39 4.89 1ivzA8 THR 111 HB -0.00 -0.14 0.05 -0.04 4.32 4.18 1ivzA8 THR 111 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.98 1ivzA8 GLN 112 H 0.01 0.62 0.18 -0.55 8.47 8.74 1ivzA8 GLN 112 HA 0.05 0.05 0.79 -0.75 4.36 4.50 1ivzA8 GLN 112 HB2 -0.04 0.04 -0.24 -0.04 2.15 1.86 1ivzA8 GLN 112 HB3 -0.06 0.02 -0.09 -0.04 2.02 1.85 1ivzA8 GLN 112 HG2 0.02 -0.05 -0.73 -0.04 2.40 1.60 1ivzA8 GLN 112 HG3 0.00 -0.12 -0.53 -0.04 2.39 1.70 1ivzA8 GLN 112 HE21 -0.01 0.14 -0.29 -0.04 6.97 6.77 1ivzA8 GLN 112 HE22 -0.08 -0.02 -0.07 -0.04 7.69 7.48 1ivzA8 LEU 113 H 0.12 0.76 0.16 -0.55 8.37 8.86 1ivzA8 LEU 113 HA -0.09 0.17 0.83 -0.75 4.35 4.50 1ivzA8 LEU 113 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 1ivzA8 LEU 113 HB3 0.21 0.02 0.19 -0.04 1.64 2.02 1ivzA8 LEU 113 HG 0.22 -0.02 -0.07 -0.04 1.64 1.72 1ivzA8 LEU 113 HD13 0.13 -0.01 -0.15 -0.04 0.93 0.86 1ivzA8 LEU 113 HD23 -0.13 0.01 -0.12 -0.04 0.89 0.61 1ivzA8 LEU 114 H -0.00 0.38 0.09 -0.55 8.37 8.29 1ivzA8 LEU 114 HA 0.02 0.08 0.38 -0.75 4.35 4.08 1ivzA8 LEU 114 HB2 0.10 0.11 -0.07 -0.04 1.64 1.74 1ivzA8 LEU 114 HB3 0.05 0.02 0.06 -0.04 1.64 1.74 1ivzA8 LEU 114 HG -0.03 -0.02 -0.12 -0.04 1.64 1.43 1ivzA8 LEU 114 HD13 -0.01 0.05 0.04 -0.04 0.93 0.97 1ivzA8 LEU 114 HD23 -0.03 0.02 0.04 -0.04 0.89 0.88 1ivzA8 ASN 115 H 0.18 0.44 0.35 -0.55 8.53 8.95 1ivzA8 ASN 115 HA -0.05 0.16 0.71 -0.75 4.76 4.82 1ivzA8 ASN 115 HB2 0.04 -0.01 0.07 -0.04 2.88 2.93 1ivzA8 ASN 115 HB3 -0.21 -0.01 0.22 -0.04 2.79 2.75 1ivzA8 ASN 115 HD21 0.02 -0.18 -0.60 -0.04 7.03 6.22 1ivzA8 ASN 115 HD22 -0.01 -0.00 -0.12 -0.04 7.74 7.57 1ivzA8 PHE 116 H 0.13 0.15 -0.41 -0.55 8.34 7.65 1ivzA8 PHE 116 HA 0.02 0.13 0.65 -0.75 4.62 4.67 1ivzA8 PHE 116 HB2 0.08 0.05 0.06 -0.04 3.15 3.29 1ivzA8 PHE 116 HB3 0.08 -0.04 -0.05 -0.04 3.06 3.01 1ivzA8 PHE 116 HD2 0.03 -0.01 -0.13 -0.04 7.28 7.14 1ivzA8 PHE 116 HE2 0.00 -0.02 0.02 -0.04 7.38 7.35 1ivzA8 PHE 116 HZ -0.00 -0.07 0.00 -0.04 7.32 7.21 1ivzA8 THR 117 H 0.03 0.18 0.07 -0.55 8.28 8.01 1ivzA8 THR 117 HA 0.05 0.15 0.75 -0.75 4.39 4.58 1ivzA8 THR 117 HB 0.01 0.11 0.04 -0.04 4.32 4.43 1ivzA8 THR 117 HG23 -0.03 0.00 -0.01 -0.04 1.22 1.14 1ivzA8 LEU 118 H 0.09 0.45 0.24 -0.55 8.37 8.59 1ivzA8 LEU 118 HA 0.08 -0.28 1.09 -0.75 4.35 4.48 1ivzA8 LEU 118 HB2 0.24 0.23 0.10 -0.04 1.64 2.18 1ivzA8 LEU 118 HB3 0.23 -0.11 -0.07 -0.04 1.64 1.65 1ivzA8 LEU 118 HG 0.15 -0.05 -0.15 -0.04 1.64 1.55 1ivzA8 LEU 118 HD13 0.22 0.02 -0.27 -0.04 0.93 0.86 1ivzA8 LEU 118 HD23 0.46 -0.02 -0.10 -0.04 0.89 1.19 1ivzA8 ASP 119 H 0.05 0.09 0.24 -0.55 8.40 8.24 1ivzA8 ASP 119 HA 0.03 0.08 0.44 -0.75 4.63 4.43 1ivzA8 ASP 119 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.81 1ivzA8 ASP 119 HB3 0.07 -0.10 0.04 -0.04 2.70 2.67 1ivzA8 ARG 120 H 0.06 -0.07 0.25 -0.55 8.46 8.15 1ivzA8 ARG 120 HA 0.09 0.51 1.12 -0.75 4.34 5.31 1ivzA8 ARG 120 HB2 0.05 0.04 0.12 -0.04 1.90 2.07 1ivzA8 ARG 120 HB3 0.07 -0.21 0.22 -0.04 1.80 1.84 1ivzA8 ARG 120 HG2 0.07 -0.10 0.06 -0.04 1.67 1.66 1ivzA8 ARG 120 HG3 0.03 0.34 0.12 -0.04 1.67 2.12 1ivzA8 ARG 120 HD2 0.03 0.07 0.05 -0.04 3.22 3.33 1ivzA8 ARG 120 HD3 0.04 -0.08 0.04 -0.04 3.22 3.17 1ivzA8 LYS 121 H 0.09 0.07 0.22 -0.55 8.42 8.24 1ivzA8 LYS 121 HA 0.15 0.15 0.40 -0.75 4.32 4.27 1ivzA8 LYS 121 HB2 0.08 0.05 0.08 -0.04 1.87 2.04 1ivzA8 LYS 121 HB3 0.08 0.02 0.15 -0.04 1.79 2.00 1ivzA8 LYS 121 HG2 0.07 -0.23 0.14 -0.04 1.46 1.40 1ivzA8 LYS 121 HG3 0.06 0.04 -0.10 -0.04 1.46 1.42 1ivzA8 LYS 121 HD2 0.04 0.04 0.02 -0.04 1.69 1.75 1ivzA8 LYS 121 HD3 0.05 0.03 0.08 -0.04 1.68 1.79 1ivzA8 LYS 121 HE2 0.04 -0.08 0.05 -0.04 2.99 2.95 1ivzA8 LYS 121 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 1ivzA8 SER 122 H 0.12 -0.11 -0.52 -0.55 8.46 7.40 1ivzA8 SER 122 HA 0.11 0.07 0.36 -0.75 4.49 4.28 1ivzA8 SER 122 HB2 0.08 -0.05 0.05 -0.04 3.95 3.98 1ivzA8 SER 122 HB3 0.15 0.10 -0.04 -0.04 3.93 4.09 1ivzA8 VAL 123 H 0.24 0.18 -0.30 -0.55 8.24 7.81 1ivzA8 VAL 123 HA 0.40 0.11 0.63 -0.75 4.13 4.52 1ivzA8 VAL 123 HB 0.32 0.12 0.11 -0.04 2.12 2.62 1ivzA8 VAL 123 HG13 0.30 -0.03 -0.09 -0.04 0.97 1.10 1ivzA8 VAL 123 HG23 0.28 -0.04 0.02 -0.04 0.95 1.17 1ivzA8 PHE 124 H 0.36 0.56 0.36 -0.55 8.34 9.07 1ivzA8 PHE 124 HA -0.06 -0.03 0.47 -0.75 4.62 4.24 1ivzA8 PHE 124 HB2 0.02 0.31 -0.25 -0.04 3.15 3.19 1ivzA8 PHE 124 HB3 0.04 -0.06 -0.05 -0.04 3.06 2.95 1ivzA8 PHE 124 HD2 -0.07 0.04 -0.28 -0.04 7.28 6.93 1ivzA8 PHE 124 HE2 -0.08 -0.05 -0.11 -0.04 7.38 7.09 1ivzA8 PHE 124 HZ -0.08 -0.06 -0.02 -0.04 7.32 7.12 1ivzA8 VAL 125 H -0.51 0.17 0.15 -0.55 8.24 7.50 1ivzA8 VAL 125 HA 0.20 0.47 1.09 -0.75 4.13 5.14 1ivzA8 VAL 125 HB 0.09 -0.02 -0.11 -0.04 2.12 2.03 1ivzA8 VAL 125 HG13 -0.08 -0.05 0.00 -0.04 0.97 0.81 1ivzA8 VAL 125 HG23 0.12 -0.02 -0.20 -0.04 0.95 0.80 1ivzA8 ASP 126 H 0.22 0.49 0.21 -0.55 8.40 8.77 1ivzA8 ASP 126 HA 0.14 0.08 0.69 -0.75 4.63 4.78 1ivzA8 ASP 126 HB2 0.42 0.04 -0.29 -0.04 2.71 2.84 1ivzA8 ASP 126 HB3 0.18 0.07 -0.09 -0.04 2.70 2.82 1ivzA8 SER 127 H 0.21 0.14 0.16 -0.55 8.46 8.43 1ivzA8 SER 127 HA 0.10 0.19 0.72 -0.75 4.49 4.74 1ivzA8 SER 127 HB2 -0.02 0.11 0.11 -0.04 3.95 4.10 1ivzA8 SER 127 HB3 0.16 -0.03 0.18 -0.04 3.93 4.20 1ivzA8 GLY 128 H 0.03 0.07 0.29 -0.55 8.43 8.27 1ivzA8 GLY 128 HA2 0.04 0.11 0.55 -0.51 4.01 4.20 1ivzA8 GLY 128 HA3 0.03 -0.02 0.32 -0.51 4.01 3.83 1ivzA8 PRO 129 HA -0.01 0.06 0.28 -0.51 4.44 4.26 1ivzA8 PRO 129 HB2 -0.00 0.09 -0.07 -0.04 2.28 2.26 1ivzA8 PRO 129 HB3 -0.00 -0.11 0.08 -0.04 2.02 1.95 1ivzA8 PRO 129 HG2 0.00 0.06 0.01 -0.04 2.03 2.07 1ivzA8 PRO 129 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1ivzA8 PRO 129 HD2 0.01 0.13 0.09 -0.04 3.68 3.86 1ivzA8 PRO 129 HD3 0.01 0.15 0.19 -0.04 3.65 3.97 1ivzA8 SER 130 H -0.00 -0.08 -0.04 -0.55 8.46 7.79 1ivzA8 SER 130 HA 0.01 0.22 0.53 -0.75 4.49 4.50 1ivzA8 SER 130 HB2 0.02 0.22 -0.13 -0.04 3.95 4.02 1ivzA8 SER 130 HB3 -0.00 -0.21 0.06 -0.04 3.93 3.74 1ivzA8 SER 131 H -0.00 0.06 0.13 -0.55 8.46 8.10 1ivzA8 SER 131 HA -0.00 0.30 0.72 -0.75 4.49 4.75 1ivzA8 SER 131 HB2 -0.00 0.12 0.06 -0.04 3.95 4.08 1ivzA8 SER 131 HB3 -0.01 -0.12 0.15 -0.04 3.93 3.91 1ivzA8 GLY 132 H -0.01 0.11 0.04 -0.55 8.43 8.03 1ivzA8 GLY 132 HA2 -0.01 0.02 0.14 -0.51 4.01 3.66 1ivzA8 GLY 132 HA3 -0.01 0.32 0.68 -0.51 4.01 4.50