============================================================================= 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 -3.480 12.486 -7.011 -99.200 -91.000 PHE 14 1.000 4.510 9.159 -7.156 -99.200 -91.000 PHE 18 1.000 -0.937 -4.015 -2.840 -99.200 -91.000 TYR 25 0.840 -13.353 -8.879 -7.129 -99.200 -91.000 TYR 37 0.840 -16.368 -2.328 -2.405 -99.200 -91.000 PHE 52 1.000 0.666 4.353 2.973 -99.200 -91.000 TYR 60 0.840 8.663 15.397 1.805 -99.200 -91.000 PHE 61 1.000 2.274 7.194 1.266 -99.200 -91.000 PHE 69 1.000 -10.214 -4.116 -2.945 -99.200 -91.000 HIS 78 0.900 -4.313 -15.446 -7.159 -99.200 -91.000 PHE 87 1.000 4.472 9.905 -1.479 -99.200 -91.000 TYR 100 0.840 8.257 -1.941 -7.117 -99.200 -91.000 PHE 103 1.000 3.382 -2.797 -0.567 -99.200 -91.000 HIS 108 0.900 9.107 -9.866 6.032 -99.200 -91.000 PHE 116 1.000 -5.373 -9.293 3.923 -99.200 -91.000 PHE 124 1.000 4.306 -0.879 -13.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ivzA16 GLY 1 HA2 -0.01 -0.06 0.21 -0.51 4.01 3.64 1ivzA16 GLY 1 HA3 -0.01 -0.07 0.19 -0.51 4.01 3.62 1ivzA16 SER 2 H -0.00 0.15 0.02 -0.55 8.46 8.08 1ivzA16 SER 2 HA -0.00 0.17 0.57 -0.75 4.49 4.48 1ivzA16 SER 2 HB2 -0.00 0.04 0.16 -0.04 3.95 4.10 1ivzA16 SER 2 HB3 -0.00 0.02 0.10 -0.04 3.93 4.01 1ivzA16 SER 3 H -0.00 0.47 -0.31 -0.55 8.46 8.08 1ivzA16 SER 3 HA 0.00 0.13 0.41 -0.75 4.49 4.27 1ivzA16 SER 3 HB2 -0.00 0.21 -0.11 -0.04 3.95 4.01 1ivzA16 SER 3 HB3 -0.01 -0.14 -0.17 -0.04 3.93 3.57 1ivzA16 GLY 4 H -0.01 0.08 -0.01 -0.55 8.43 7.95 1ivzA16 GLY 4 HA2 -0.01 0.05 0.30 -0.51 4.01 3.84 1ivzA16 GLY 4 HA3 -0.01 0.12 0.41 -0.51 4.01 4.02 1ivzA16 SER 5 H -0.02 0.03 -0.08 -0.55 8.46 7.85 1ivzA16 SER 5 HA -0.01 0.10 0.42 -0.75 4.49 4.24 1ivzA16 SER 5 HB2 -0.03 -0.01 0.05 -0.04 3.95 3.92 1ivzA16 SER 5 HB3 -0.03 -0.00 0.15 -0.04 3.93 4.01 1ivzA16 SER 6 H -0.01 0.30 0.24 -0.55 8.46 8.44 1ivzA16 SER 6 HA -0.01 0.18 0.84 -0.75 4.49 4.74 1ivzA16 SER 6 HB2 -0.01 0.01 0.16 -0.04 3.95 4.07 1ivzA16 SER 6 HB3 -0.01 -0.01 0.13 -0.04 3.93 3.99 1ivzA16 GLY 7 H -0.01 0.11 -0.27 -0.55 8.43 7.70 1ivzA16 GLY 7 HA2 -0.01 0.19 0.80 -0.51 4.01 4.48 1ivzA16 GLY 7 HA3 -0.01 0.05 0.27 -0.51 4.01 3.82 1ivzA16 SER 8 H -0.01 0.23 -0.00 -0.55 8.46 8.13 1ivzA16 SER 8 HA -0.02 -0.00 0.46 -0.75 4.49 4.17 1ivzA16 SER 8 HB2 -0.01 0.02 0.17 -0.04 3.95 4.09 1ivzA16 SER 8 HB3 -0.01 0.06 0.12 -0.04 3.93 4.05 1ivzA16 SER 9 H -0.02 0.32 0.40 -0.55 8.46 8.62 1ivzA16 SER 9 HA -0.00 0.21 0.74 -0.75 4.49 4.68 1ivzA16 SER 9 HB2 -0.01 0.07 0.13 -0.04 3.95 4.10 1ivzA16 SER 9 HB3 -0.00 -0.04 -0.01 -0.04 3.93 3.83 1ivzA16 SER 10 H -0.04 -0.05 0.13 -0.55 8.46 7.96 1ivzA16 SER 10 HA -0.05 -0.04 0.34 -0.75 4.49 3.99 1ivzA16 SER 10 HB2 -0.02 -0.06 -0.45 -0.04 3.95 3.37 1ivzA16 SER 10 HB3 -0.03 0.23 0.30 -0.04 3.93 4.39 1ivzA16 SER 11 H -0.05 -0.15 -0.10 -0.55 8.46 7.61 1ivzA16 SER 11 HA -0.01 0.31 0.44 -0.75 4.49 4.47 1ivzA16 SER 11 HB2 0.00 -0.08 0.03 -0.04 3.95 3.86 1ivzA16 SER 11 HB3 -0.03 -0.07 -0.04 -0.04 3.93 3.75 1ivzA16 GLN 12 H 0.02 0.33 0.13 -0.55 8.47 8.40 1ivzA16 GLN 12 HA -0.23 0.08 0.70 -0.75 4.36 4.17 1ivzA16 GLN 12 HB2 -0.66 -0.04 -0.12 -0.04 2.15 1.29 1ivzA16 GLN 12 HB3 -0.20 0.13 -0.14 -0.04 2.02 1.77 1ivzA16 GLN 12 HG2 -0.01 0.11 -0.06 -0.04 2.40 2.41 1ivzA16 GLN 12 HG3 -0.01 -0.06 -0.02 -0.04 2.39 2.27 1ivzA16 GLN 12 HE21 -0.07 0.22 -0.21 -0.04 6.97 6.86 1ivzA16 GLN 12 HE22 -0.05 -0.34 -0.28 -0.04 7.69 6.98 1ivzA16 HIS 13 H -0.25 0.19 0.06 -0.55 8.41 7.86 1ivzA16 HIS 13 HA -0.15 0.19 0.89 -0.75 4.63 4.80 1ivzA16 HIS 13 HB2 -0.13 -0.02 0.09 -0.04 3.26 3.16 1ivzA16 HIS 13 HB3 -0.08 0.02 -0.08 -0.04 3.20 3.01 1ivzA16 HIS 13 HD2 -0.09 0.10 -0.66 -0.04 6.97 6.28 1ivzA16 HIS 13 HE1 -0.04 0.03 -0.05 -0.04 7.75 7.65 1ivzA16 PHE 14 H 0.07 0.40 -0.11 -0.55 8.34 8.15 1ivzA16 PHE 14 HA 0.05 0.13 1.00 -0.75 4.62 5.04 1ivzA16 PHE 14 HB2 0.05 0.10 0.15 -0.04 3.15 3.41 1ivzA16 PHE 14 HB3 0.05 0.01 -0.16 -0.04 3.06 2.92 1ivzA16 PHE 14 HD2 -0.01 0.12 -0.20 -0.04 7.28 7.15 1ivzA16 PHE 14 HE2 -0.33 -0.07 -0.10 -0.04 7.38 6.84 1ivzA16 PHE 14 HZ -0.20 -0.02 -0.06 -0.04 7.32 7.00 1ivzA16 ASN 15 H 0.15 0.30 0.35 -0.55 8.53 8.78 1ivzA16 ASN 15 HA 0.09 0.04 0.52 -0.75 4.76 4.66 1ivzA16 ASN 15 HB2 0.10 0.00 0.09 -0.04 2.88 3.03 1ivzA16 ASN 15 HB3 0.12 -0.01 0.08 -0.04 2.79 2.94 1ivzA16 ASN 15 HD21 0.04 0.00 -0.11 -0.04 7.03 6.93 1ivzA16 ASN 15 HD22 0.03 -0.01 -0.07 -0.04 7.74 7.64 1ivzA16 LEU 16 H 0.11 0.35 0.40 -0.55 8.37 8.67 1ivzA16 LEU 16 HA 0.18 0.10 0.74 -0.75 4.35 4.62 1ivzA16 LEU 16 HB2 0.13 -0.09 -0.04 -0.04 1.64 1.60 1ivzA16 LEU 16 HB3 0.14 -0.22 -0.25 -0.04 1.64 1.27 1ivzA16 LEU 16 HG 0.20 0.04 -0.27 -0.04 1.64 1.57 1ivzA16 LEU 16 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.77 1ivzA16 LEU 16 HD23 0.08 -0.02 -0.16 -0.04 0.89 0.75 1ivzA16 ASN 17 H 0.27 0.37 0.29 -0.55 8.53 8.91 1ivzA16 ASN 17 HA 0.16 0.28 0.86 -0.75 4.76 5.31 1ivzA16 ASN 17 HB2 0.22 0.14 0.12 -0.04 2.88 3.31 1ivzA16 ASN 17 HB3 0.13 -0.05 0.04 -0.04 2.79 2.87 1ivzA16 ASN 17 HD21 0.03 -0.10 -0.02 -0.04 7.03 6.91 1ivzA16 ASN 17 HD22 0.04 0.04 0.03 -0.04 7.74 7.82 1ivzA16 PHE 18 H -0.00 0.30 0.10 -0.55 8.34 8.18 1ivzA16 PHE 18 HA 0.14 0.13 0.07 -0.75 4.62 4.21 1ivzA16 PHE 18 HB2 0.19 0.11 -0.03 -0.04 3.15 3.37 1ivzA16 PHE 18 HB3 0.16 0.16 0.01 -0.04 3.06 3.35 1ivzA16 PHE 18 HD2 0.10 -0.01 -0.40 -0.04 7.28 6.93 1ivzA16 PHE 18 HE2 0.05 -0.01 -0.15 -0.04 7.38 7.23 1ivzA16 PHE 18 HZ 0.02 0.01 -0.09 -0.04 7.32 7.21 1ivzA16 THR 19 H 0.13 0.17 -0.03 -0.55 8.28 8.00 1ivzA16 THR 19 HA -0.04 0.08 0.51 -0.75 4.39 4.18 1ivzA16 THR 19 HB 0.04 -0.04 0.05 -0.04 4.32 4.33 1ivzA16 THR 19 HG23 0.05 -0.01 -0.25 -0.04 1.22 0.96 1ivzA16 ILE 20 H -0.05 0.49 0.22 -0.55 8.25 8.37 1ivzA16 ILE 20 HA 0.08 0.10 0.87 -0.75 4.18 4.49 1ivzA16 ILE 20 HB -0.07 0.04 0.15 -0.04 1.89 1.97 1ivzA16 ILE 20 HG12 0.12 0.02 -0.13 -0.04 1.49 1.45 1ivzA16 ILE 20 HG13 -0.27 0.07 0.01 -0.04 1.21 0.99 1ivzA16 ILE 20 HG23 0.14 0.02 -0.30 -0.04 0.93 0.75 1ivzA16 ILE 20 HD13 -0.25 0.00 -0.02 -0.04 0.88 0.56 1ivzA16 THR 21 H -0.01 0.16 0.24 -0.55 8.28 8.12 1ivzA16 THR 21 HA -0.19 -0.05 0.32 -0.75 4.39 3.72 1ivzA16 THR 21 HB -0.10 -0.00 0.04 -0.04 4.32 4.21 1ivzA16 THR 21 HG23 -0.21 -0.02 0.00 -0.04 1.22 0.94 1ivzA16 ASN 22 H 0.11 0.30 -0.39 -0.55 8.53 8.00 1ivzA16 ASN 22 HA 0.10 0.15 0.71 -0.75 4.76 4.97 1ivzA16 ASN 22 HB2 0.11 0.08 0.20 -0.04 2.88 3.23 1ivzA16 ASN 22 HB3 0.22 -0.01 0.26 -0.04 2.79 3.21 1ivzA16 ASN 22 HD21 -0.09 0.00 0.12 -0.04 7.03 7.03 1ivzA16 ASN 22 HD22 -0.05 0.02 0.05 -0.04 7.74 7.72 1ivzA16 LEU 23 H 0.12 0.37 -0.63 -0.55 8.37 7.67 1ivzA16 LEU 23 HA 0.06 0.10 0.65 -0.75 4.35 4.41 1ivzA16 LEU 23 HB2 -0.03 -0.09 -0.27 -0.04 1.64 1.21 1ivzA16 LEU 23 HB3 -0.09 -0.08 0.14 -0.04 1.64 1.58 1ivzA16 LEU 23 HG -0.41 -0.08 -0.02 -0.04 1.64 1.09 1ivzA16 LEU 23 HD13 -0.36 -0.01 -0.23 -0.04 0.93 0.29 1ivzA16 LEU 23 HD23 -0.08 0.01 0.08 -0.04 0.89 0.85 1ivzA16 PRO 24 HA 0.04 0.07 0.25 -0.51 4.44 4.30 1ivzA16 PRO 24 HB2 0.01 -0.01 -0.06 -0.04 2.28 2.18 1ivzA16 PRO 24 HB3 0.02 0.04 0.16 -0.04 2.02 2.19 1ivzA16 PRO 24 HG2 -0.01 -0.06 0.04 -0.04 2.03 1.96 1ivzA16 PRO 24 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 1ivzA16 PRO 24 HD2 0.03 0.07 0.13 -0.04 3.68 3.86 1ivzA16 PRO 24 HD3 0.05 0.13 0.01 -0.04 3.65 3.80 1ivzA16 TYR 25 H 0.11 0.23 -0.08 -0.55 8.29 8.00 1ivzA16 TYR 25 HA -0.06 0.10 0.80 -0.75 4.56 4.65 1ivzA16 TYR 25 HB2 -0.03 0.22 0.04 -0.04 3.06 3.25 1ivzA16 TYR 25 HB3 -0.01 -0.07 0.06 -0.04 2.98 2.91 1ivzA16 TYR 25 HD2 -0.00 0.04 -0.17 -0.04 7.15 6.98 1ivzA16 TYR 25 HE2 0.09 -0.03 -0.52 -0.04 6.85 6.34 1ivzA16 SER 26 H -0.04 0.13 0.13 -0.55 8.46 8.14 1ivzA16 SER 26 HA 0.12 0.30 0.85 -0.75 4.49 5.01 1ivzA16 SER 26 HB2 0.04 -0.09 0.17 -0.04 3.95 4.04 1ivzA16 SER 26 HB3 0.03 0.18 -0.14 -0.04 3.93 3.97 1ivzA16 GLN 27 H 0.07 0.23 0.15 -0.55 8.47 8.38 1ivzA16 GLN 27 HA 0.12 0.15 0.39 -0.75 4.36 4.26 1ivzA16 GLN 27 HB2 0.05 -0.02 0.14 -0.04 2.15 2.28 1ivzA16 GLN 27 HB3 0.05 0.05 0.00 -0.04 2.02 2.08 1ivzA16 GLN 27 HG2 0.06 0.02 0.05 -0.04 2.40 2.48 1ivzA16 GLN 27 HG3 0.04 0.02 0.07 -0.04 2.39 2.48 1ivzA16 GLN 27 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 1ivzA16 GLN 27 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 1ivzA16 ASP 28 H 0.05 0.05 -0.27 -0.55 8.40 7.68 1ivzA16 ASP 28 HA 0.06 0.14 0.43 -0.75 4.63 4.50 1ivzA16 ASP 28 HB2 0.02 0.02 -0.00 -0.04 2.71 2.71 1ivzA16 ASP 28 HB3 0.04 -0.11 -0.00 -0.04 2.70 2.59 1ivzA16 ILE 29 H -0.01 0.04 -0.23 -0.55 8.25 7.50 1ivzA16 ILE 29 HA 0.05 0.05 0.29 -0.75 4.18 3.83 1ivzA16 ILE 29 HB -0.80 0.02 0.04 -0.04 1.89 1.11 1ivzA16 ILE 29 HG12 -0.17 -0.21 0.00 -0.04 1.49 1.08 1ivzA16 ILE 29 HG13 -0.41 0.20 0.06 -0.04 1.21 1.02 1ivzA16 ILE 29 HG23 -0.79 0.02 -0.01 -0.04 0.93 0.12 1ivzA16 ILE 29 HD13 -0.24 -0.05 -0.23 -0.04 0.88 0.31 1ivzA16 ALA 30 H 0.19 0.09 -0.83 -0.55 8.40 7.30 1ivzA16 ALA 30 HA 0.40 0.09 0.52 -0.75 4.34 4.61 1ivzA16 ALA 30 HB3 0.20 -0.00 0.05 -0.04 1.41 1.61 1ivzA16 GLN 31 H 0.14 0.31 -0.19 -0.55 8.47 8.19 1ivzA16 GLN 31 HA -0.04 0.25 0.97 -0.75 4.36 4.78 1ivzA16 GLN 31 HB2 0.01 0.03 0.11 -0.04 2.15 2.26 1ivzA16 GLN 31 HB3 -0.05 -0.15 0.03 -0.04 2.02 1.81 1ivzA16 GLN 31 HG2 0.01 0.13 -0.11 -0.04 2.40 2.40 1ivzA16 GLN 31 HG3 0.03 0.01 -0.08 -0.04 2.39 2.31 1ivzA16 GLN 31 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1ivzA16 GLN 31 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.64 1ivzA16 PRO 32 HA -1.68 0.09 0.45 -0.51 4.44 2.79 1ivzA16 PRO 32 HB2 -0.28 0.02 0.02 -0.04 2.28 1.99 1ivzA16 PRO 32 HB3 -0.64 0.05 0.12 -0.04 2.02 1.51 1ivzA16 PRO 32 HG2 -0.19 0.04 0.08 -0.04 2.03 1.92 1ivzA16 PRO 32 HG3 -0.38 0.10 0.06 -0.04 2.03 1.78 1ivzA16 PRO 32 HD2 -0.17 0.07 0.18 -0.04 3.68 3.72 1ivzA16 PRO 32 HD3 -0.17 0.26 0.27 -0.04 3.65 3.97 1ivzA16 SER 33 H -0.15 0.08 -0.55 -0.55 8.46 7.29 1ivzA16 SER 33 HA -0.06 0.19 0.67 -0.75 4.49 4.53 1ivzA16 SER 33 HB2 -0.06 0.01 0.04 -0.04 3.95 3.90 1ivzA16 SER 33 HB3 -0.04 0.00 0.08 -0.04 3.93 3.93 1ivzA16 THR 34 H -0.03 0.29 -0.61 -0.55 8.28 7.38 1ivzA16 THR 34 HA 0.02 0.18 0.85 -0.75 4.39 4.68 1ivzA16 THR 34 HB 0.04 -0.09 0.11 -0.04 4.32 4.33 1ivzA16 THR 34 HG23 0.02 0.12 -0.24 -0.04 1.22 1.08 1ivzA16 THR 35 H 0.03 0.24 0.14 -0.55 8.28 8.14 1ivzA16 THR 35 HA 0.05 0.12 0.40 -0.75 4.39 4.21 1ivzA16 THR 35 HB 0.03 0.00 0.06 -0.04 4.32 4.36 1ivzA16 THR 35 HG23 0.03 0.02 -0.00 -0.04 1.22 1.23 1ivzA16 LYS 36 H 0.04 0.08 -0.19 -0.55 8.42 7.79 1ivzA16 LYS 36 HA 0.01 0.11 0.34 -0.75 4.32 4.02 1ivzA16 LYS 36 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 1ivzA16 LYS 36 HB3 0.02 -0.07 -0.11 -0.04 1.79 1.59 1ivzA16 LYS 36 HG2 -0.03 -0.06 -0.03 -0.04 1.46 1.30 1ivzA16 LYS 36 HG3 -0.07 0.06 -0.06 -0.04 1.46 1.35 1ivzA16 LYS 36 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 1ivzA16 LYS 36 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1ivzA16 LYS 36 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1ivzA16 LYS 36 HE3 -0.05 0.07 0.01 -0.04 2.99 2.97 1ivzA16 TYR 37 H 0.15 0.18 -0.63 -0.55 8.29 7.43 1ivzA16 TYR 37 HA -0.02 0.06 0.45 -0.75 4.56 4.30 1ivzA16 TYR 37 HB2 0.01 0.35 0.08 -0.04 3.06 3.46 1ivzA16 TYR 37 HB3 0.02 0.07 0.23 -0.04 2.98 3.25 1ivzA16 TYR 37 HD2 0.05 0.05 -0.33 -0.04 7.15 6.87 1ivzA16 TYR 37 HE2 0.06 0.04 -0.10 -0.04 6.85 6.81 1ivzA16 GLN 38 H 0.27 0.42 0.08 -0.55 8.47 8.70 1ivzA16 GLN 38 HA 0.21 0.04 0.41 -0.75 4.36 4.26 1ivzA16 GLN 38 HB2 0.12 0.03 0.14 -0.04 2.15 2.40 1ivzA16 GLN 38 HB3 0.09 -0.01 -0.00 -0.04 2.02 2.06 1ivzA16 GLN 38 HG2 0.13 -0.02 0.07 -0.04 2.40 2.54 1ivzA16 GLN 38 HG3 0.23 0.04 0.09 -0.04 2.39 2.71 1ivzA16 GLN 38 HE21 0.03 0.26 0.11 -0.04 6.97 7.33 1ivzA16 GLN 38 HE22 0.02 -0.05 0.01 -0.04 7.69 7.63 1ivzA16 GLN 39 H 0.06 0.50 -0.40 -0.55 8.47 8.09 1ivzA16 GLN 39 HA 0.03 0.01 0.37 -0.75 4.36 4.02 1ivzA16 GLN 39 HB2 0.01 0.08 0.13 -0.04 2.15 2.33 1ivzA16 GLN 39 HB3 0.01 0.00 -0.06 -0.04 2.02 1.93 1ivzA16 GLN 39 HG2 0.03 -0.04 0.00 -0.04 2.40 2.35 1ivzA16 GLN 39 HG3 0.02 -0.08 -0.13 -0.04 2.39 2.16 1ivzA16 GLN 39 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1ivzA16 GLN 39 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1ivzA16 THR 40 H -0.07 0.41 -0.17 -0.55 8.28 7.91 1ivzA16 THR 40 HA -0.12 0.03 0.40 -0.75 4.39 3.96 1ivzA16 THR 40 HB -0.42 0.04 0.05 -0.04 4.32 3.95 1ivzA16 THR 40 HG23 -0.64 -0.01 0.00 -0.04 1.22 0.53 1ivzA16 LYS 41 H 0.02 0.47 -0.20 -0.55 8.42 8.16 1ivzA16 LYS 41 HA 0.16 -0.00 0.37 -0.75 4.32 4.09 1ivzA16 LYS 41 HB2 -0.05 0.09 0.08 -0.04 1.87 1.94 1ivzA16 LYS 41 HB3 0.04 0.05 0.14 -0.04 1.79 1.98 1ivzA16 LYS 41 HG2 -0.01 -0.05 -0.10 -0.04 1.46 1.26 1ivzA16 LYS 41 HG3 -0.15 -0.03 -0.02 -0.04 1.46 1.23 1ivzA16 LYS 41 HD2 0.10 -0.02 -0.00 -0.04 1.69 1.72 1ivzA16 LYS 41 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1ivzA16 LYS 41 HE2 -0.16 -0.00 -0.11 -0.04 2.99 2.67 1ivzA16 LYS 41 HE3 0.09 -0.03 -0.05 -0.04 2.99 2.96 1ivzA16 ARG 42 H 0.04 0.75 -0.01 -0.55 8.46 8.69 1ivzA16 ARG 42 HA 0.04 -0.01 0.39 -0.75 4.34 4.00 1ivzA16 ARG 42 HB2 0.04 0.06 0.14 -0.04 1.90 2.10 1ivzA16 ARG 42 HB3 0.04 0.07 0.09 -0.04 1.80 1.95 1ivzA16 ARG 42 HG2 0.03 -0.01 -0.08 -0.04 1.67 1.57 1ivzA16 ARG 42 HG3 0.03 -0.03 0.05 -0.04 1.67 1.68 1ivzA16 ARG 42 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 1ivzA16 ARG 42 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.17 1ivzA16 SER 43 H 0.03 0.57 -0.30 -0.55 8.46 8.21 1ivzA16 SER 43 HA 0.06 0.00 0.41 -0.75 4.49 4.22 1ivzA16 SER 43 HB2 0.06 0.18 0.14 -0.04 3.95 4.30 1ivzA16 SER 43 HB3 -0.03 0.06 0.15 -0.04 3.93 4.07 1ivzA16 ILE 44 H -0.01 0.66 -0.05 -0.55 8.25 8.31 1ivzA16 ILE 44 HA 0.01 0.03 0.51 -0.75 4.18 3.97 1ivzA16 ILE 44 HB 0.07 0.06 0.13 -0.04 1.89 2.10 1ivzA16 ILE 44 HG12 -0.24 -0.04 0.01 -0.04 1.49 1.17 1ivzA16 ILE 44 HG13 -0.18 0.20 0.15 -0.04 1.21 1.34 1ivzA16 ILE 44 HG23 0.14 -0.04 -0.07 -0.04 0.93 0.92 1ivzA16 ILE 44 HD13 0.04 -0.03 -0.07 -0.04 0.88 0.77 1ivzA16 GLU 45 H 0.04 0.87 0.06 -0.55 8.60 9.03 1ivzA16 GLU 45 HA 0.07 -0.04 0.38 -0.75 4.29 3.94 1ivzA16 GLU 45 HB2 0.03 0.18 0.12 -0.04 2.09 2.39 1ivzA16 GLU 45 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 1ivzA16 GLU 45 HG2 0.08 -0.03 0.15 -0.04 2.34 2.50 1ivzA16 GLU 45 HG3 0.03 -0.03 0.07 -0.04 2.34 2.37 1ivzA16 ASN 46 H 0.03 0.41 -0.57 -0.55 8.53 7.84 1ivzA16 ASN 46 HA 0.01 0.05 0.61 -0.75 4.76 4.67 1ivzA16 ASN 46 HB2 0.02 0.05 0.13 -0.04 2.88 3.04 1ivzA16 ASN 46 HB3 0.03 0.12 0.18 -0.04 2.79 3.08 1ivzA16 ASN 46 HD21 0.03 0.04 -0.01 -0.04 7.03 7.04 1ivzA16 ASN 46 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 1ivzA16 ALA 47 H 0.02 0.54 0.02 -0.55 8.40 8.43 1ivzA16 ALA 47 HA -0.03 0.03 0.46 -0.75 4.34 4.05 1ivzA16 ALA 47 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 1ivzA16 LEU 48 H -0.05 0.80 -0.11 -0.55 8.37 8.46 1ivzA16 LEU 48 HA -0.37 0.04 0.42 -0.75 4.35 3.68 1ivzA16 LEU 48 HB2 0.01 0.16 0.04 -0.04 1.64 1.81 1ivzA16 LEU 48 HB3 -0.04 -0.07 -0.09 -0.04 1.64 1.39 1ivzA16 LEU 48 HG 0.07 0.04 -0.04 -0.04 1.64 1.67 1ivzA16 LEU 48 HD13 0.21 -0.02 -0.14 -0.04 0.93 0.93 1ivzA16 LEU 48 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.61 1ivzA16 ASN 49 H -0.15 0.28 -0.49 -0.55 8.53 7.62 1ivzA16 ASN 49 HA 0.02 -0.01 0.42 -0.75 4.76 4.44 1ivzA16 ASN 49 HB2 -0.00 0.33 0.33 -0.04 2.88 3.49 1ivzA16 ASN 49 HB3 -0.03 -0.00 0.12 -0.04 2.79 2.83 1ivzA16 ASN 49 HD21 0.14 0.10 0.14 -0.04 7.03 7.37 1ivzA16 ASN 49 HD22 0.12 -0.03 0.09 -0.04 7.74 7.87 1ivzA16 GLN 50 H -0.15 0.45 -0.07 -0.55 8.47 8.15 1ivzA16 GLN 50 HA -0.10 0.04 0.40 -0.75 4.36 3.94 1ivzA16 GLN 50 HB2 -0.08 -0.01 0.04 -0.04 2.15 2.05 1ivzA16 GLN 50 HB3 -0.07 0.01 0.11 -0.04 2.02 2.03 1ivzA16 GLN 50 HG2 -0.13 0.12 0.10 -0.04 2.40 2.45 1ivzA16 GLN 50 HG3 -0.10 -0.02 -0.09 -0.04 2.39 2.15 1ivzA16 GLN 50 HE21 -0.05 -0.01 -0.01 -0.04 6.97 6.86 1ivzA16 GLN 50 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 1ivzA16 LEU 51 H -0.40 0.24 -0.65 -0.55 8.37 7.02 1ivzA16 LEU 51 HA -0.19 0.04 0.36 -0.75 4.35 3.81 1ivzA16 LEU 51 HB2 -0.28 0.20 0.14 -0.04 1.64 1.65 1ivzA16 LEU 51 HB3 -0.66 0.10 0.02 -0.04 1.64 1.06 1ivzA16 LEU 51 HG -0.11 -0.01 0.05 -0.04 1.64 1.53 1ivzA16 LEU 51 HD13 0.08 -0.00 -0.07 -0.04 0.93 0.89 1ivzA16 LEU 51 HD23 0.05 -0.00 -0.16 -0.04 0.89 0.74 1ivzA16 PHE 52 H -0.73 0.45 -0.38 -0.55 8.34 7.13 1ivzA16 PHE 52 HA -0.43 0.00 0.49 -0.75 4.62 3.93 1ivzA16 PHE 52 HB2 -0.40 0.11 0.11 -0.04 3.15 2.93 1ivzA16 PHE 52 HB3 -1.12 -0.06 -0.06 -0.04 3.06 1.78 1ivzA16 PHE 52 HD2 -0.52 -0.02 -0.05 -0.04 7.28 6.65 1ivzA16 PHE 52 HE2 -0.05 -0.10 -0.16 -0.04 7.38 7.03 1ivzA16 PHE 52 HZ 0.04 -0.12 -0.14 -0.04 7.32 7.06 1ivzA16 ARG 53 H -0.04 0.37 0.03 -0.55 8.46 8.27 1ivzA16 ARG 53 HA -0.01 0.04 0.35 -0.75 4.34 3.97 1ivzA16 ARG 53 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.93 1ivzA16 ARG 53 HB3 -0.00 0.00 0.11 -0.04 1.80 1.86 1ivzA16 ARG 53 HG2 -0.07 0.05 0.16 -0.04 1.67 1.77 1ivzA16 ARG 53 HG3 -0.04 0.03 -0.17 -0.04 1.67 1.45 1ivzA16 ARG 53 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 1ivzA16 ARG 53 HD3 -0.04 -0.07 0.02 -0.04 3.22 3.08 1ivzA16 ASN 54 H -0.08 0.16 -0.78 -0.55 8.53 7.30 1ivzA16 ASN 54 HA -0.03 0.07 0.64 -0.75 4.76 4.68 1ivzA16 ASN 54 HB2 -0.09 0.15 0.09 -0.04 2.88 2.99 1ivzA16 ASN 54 HB3 -0.06 -0.08 -0.03 -0.04 2.79 2.57 1ivzA16 ASN 54 HD21 -0.08 0.61 0.07 -0.04 7.03 7.59 1ivzA16 ASN 54 HD22 -0.05 -0.11 -0.03 -0.04 7.74 7.51 1ivzA16 SER 55 H -0.04 0.20 -0.26 -0.55 8.46 7.81 1ivzA16 SER 55 HA -0.01 0.01 0.40 -0.75 4.49 4.15 1ivzA16 SER 55 HB2 0.05 -0.25 0.15 -0.04 3.95 3.87 1ivzA16 SER 55 HB3 0.01 0.26 0.20 -0.04 3.93 4.35 1ivzA16 SER 56 H 0.03 0.09 0.16 -0.55 8.46 8.20 1ivzA16 SER 56 HA 0.02 0.21 0.48 -0.75 4.49 4.45 1ivzA16 SER 56 HB2 0.03 0.03 0.11 -0.04 3.95 4.07 1ivzA16 SER 56 HB3 0.03 0.03 0.14 -0.04 3.93 4.09 1ivzA16 ILE 57 H 0.10 0.06 -0.24 -0.55 8.25 7.62 1ivzA16 ILE 57 HA 0.14 0.17 0.66 -0.75 4.18 4.40 1ivzA16 ILE 57 HB 0.42 -0.11 0.19 -0.04 1.89 2.35 1ivzA16 ILE 57 HG12 0.20 -0.04 0.02 -0.04 1.49 1.63 1ivzA16 ILE 57 HG13 0.26 0.12 -0.06 -0.04 1.21 1.49 1ivzA16 ILE 57 HG23 0.18 0.01 -0.04 -0.04 0.93 1.04 1ivzA16 ILE 57 HD13 0.56 -0.00 -0.06 -0.04 0.88 1.34 1ivzA16 LYS 58 H 0.04 0.41 -0.80 -0.55 8.42 7.52 1ivzA16 LYS 58 HA 0.04 0.09 0.47 -0.75 4.32 4.18 1ivzA16 LYS 58 HB2 -0.00 -0.09 0.16 -0.04 1.87 1.90 1ivzA16 LYS 58 HB3 0.00 0.28 -0.08 -0.04 1.79 1.95 1ivzA16 LYS 58 HG2 0.00 -0.08 -0.05 -0.04 1.46 1.29 1ivzA16 LYS 58 HG3 -0.01 -0.12 0.11 -0.04 1.46 1.40 1ivzA16 LYS 58 HD2 -0.01 0.01 0.14 -0.04 1.69 1.79 1ivzA16 LYS 58 HD3 -0.01 0.30 -0.12 -0.04 1.68 1.81 1ivzA16 LYS 58 HE2 0.00 -0.02 0.02 -0.04 2.99 2.94 1ivzA16 LYS 58 HE3 -0.01 -0.13 0.02 -0.04 2.99 2.84 1ivzA16 SER 59 H 0.03 0.07 -0.55 -0.55 8.46 7.46 1ivzA16 SER 59 HA -0.10 0.26 0.79 -0.75 4.49 4.69 1ivzA16 SER 59 HB2 -0.19 0.08 -0.22 -0.04 3.95 3.58 1ivzA16 SER 59 HB3 -0.64 -0.13 -0.02 -0.04 3.93 3.10 1ivzA16 TYR 60 H -0.03 0.05 0.08 -0.55 8.29 7.83 1ivzA16 TYR 60 HA 0.09 0.18 0.65 -0.75 4.56 4.72 1ivzA16 TYR 60 HB2 0.40 0.01 0.07 -0.04 3.06 3.50 1ivzA16 TYR 60 HB3 0.24 -0.03 0.08 -0.04 2.98 3.23 1ivzA16 TYR 60 HD2 0.13 -0.01 -0.06 -0.04 7.15 7.16 1ivzA16 TYR 60 HE2 0.06 0.04 -0.09 -0.04 6.85 6.82 1ivzA16 PHE 61 H 0.19 0.07 0.03 -0.55 8.34 8.08 1ivzA16 PHE 61 HA -1.13 0.01 0.50 -0.75 4.62 3.25 1ivzA16 PHE 61 HB2 -0.30 0.12 0.18 -0.04 3.15 3.12 1ivzA16 PHE 61 HB3 -0.23 0.04 0.04 -0.04 3.06 2.86 1ivzA16 PHE 61 HD2 -0.41 -0.01 -0.31 -0.04 7.28 6.50 1ivzA16 PHE 61 HE2 -0.78 -0.10 -0.22 -0.04 7.38 6.23 1ivzA16 PHE 61 HZ -0.98 -0.08 -0.11 -0.04 7.32 6.11 1ivzA16 SER 62 H -0.43 0.10 0.31 -0.55 8.46 7.89 1ivzA16 SER 62 HA -0.01 0.14 0.49 -0.75 4.49 4.36 1ivzA16 SER 62 HB2 -0.14 -0.06 -0.08 -0.04 3.95 3.63 1ivzA16 SER 62 HB3 -0.05 0.01 -0.09 -0.04 3.93 3.75 1ivzA16 ASP 63 H -0.24 0.28 0.11 -0.55 8.40 8.00 1ivzA16 ASP 63 HA 0.13 0.11 0.31 -0.75 4.63 4.43 1ivzA16 ASP 63 HB2 0.03 0.14 -0.43 -0.04 2.71 2.41 1ivzA16 ASP 63 HB3 0.01 -0.04 -0.16 -0.04 2.70 2.46 1ivzA16 CYS 64 H 0.19 0.23 0.12 -0.55 8.50 8.49 1ivzA16 CYS 64 HA -0.02 0.27 1.08 -0.75 4.58 5.16 1ivzA16 CYS 64 HB2 0.48 0.04 -0.05 -0.04 2.97 3.41 1ivzA16 CYS 64 HB3 0.25 -0.00 0.00 -0.04 2.97 3.18 1ivzA16 GLN 65 H -0.04 0.51 0.30 -0.55 8.47 8.69 1ivzA16 GLN 65 HA -0.01 0.18 0.81 -0.75 4.36 4.58 1ivzA16 GLN 65 HB2 -0.10 0.01 0.07 -0.04 2.15 2.09 1ivzA16 GLN 65 HB3 -0.08 -0.05 0.20 -0.04 2.02 2.05 1ivzA16 GLN 65 HG2 -0.04 0.04 -0.17 -0.04 2.40 2.20 1ivzA16 GLN 65 HG3 -0.03 0.04 -0.01 -0.04 2.39 2.35 1ivzA16 GLN 65 HE21 -0.06 -0.02 -0.04 -0.04 6.97 6.81 1ivzA16 GLN 65 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.58 1ivzA16 VAL 66 H -0.01 0.26 0.11 -0.55 8.24 8.05 1ivzA16 VAL 66 HA -0.07 -0.02 0.56 -0.75 4.13 3.85 1ivzA16 VAL 66 HB -0.05 -0.02 0.04 -0.04 2.12 2.04 1ivzA16 VAL 66 HG13 -0.06 0.00 0.08 -0.04 0.97 0.95 1ivzA16 VAL 66 HG23 -0.35 0.01 -0.20 -0.04 0.95 0.36 1ivzA16 LEU 67 H -0.08 0.46 0.48 -0.55 8.37 8.68 1ivzA16 LEU 67 HA -0.05 0.02 0.47 -0.75 4.35 4.04 1ivzA16 LEU 67 HB2 -0.06 -0.01 0.25 -0.04 1.64 1.78 1ivzA16 LEU 67 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.56 1ivzA16 LEU 67 HG -0.03 0.11 0.04 -0.04 1.64 1.71 1ivzA16 LEU 67 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 1ivzA16 LEU 67 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 1ivzA16 ALA 68 H -0.17 0.37 0.25 -0.55 8.40 8.30 1ivzA16 ALA 68 HA -0.30 0.11 0.36 -0.75 4.34 3.76 1ivzA16 ALA 68 HB3 0.01 0.02 -0.11 -0.04 1.41 1.29 1ivzA16 PHE 69 H 0.04 0.23 0.13 -0.55 8.34 8.19 1ivzA16 PHE 69 HA -0.01 0.21 0.98 -0.75 4.62 5.04 1ivzA16 PHE 69 HB2 -0.05 0.06 0.03 -0.04 3.15 3.16 1ivzA16 PHE 69 HB3 0.03 0.02 -0.14 -0.04 3.06 2.93 1ivzA16 PHE 69 HD2 -0.30 0.06 -0.09 -0.04 7.28 6.91 1ivzA16 PHE 69 HE2 -0.34 0.00 -0.09 -0.04 7.38 6.90 1ivzA16 PHE 69 HZ -0.21 0.02 -0.36 -0.04 7.32 6.73 1ivzA16 ARG 70 H 0.21 0.86 0.23 -0.55 8.46 9.21 1ivzA16 ARG 70 HA 0.09 0.12 0.68 -0.75 4.34 4.47 1ivzA16 ARG 70 HB2 0.07 -0.20 0.10 -0.04 1.90 1.83 1ivzA16 ARG 70 HB3 0.03 0.03 -0.03 -0.04 1.80 1.79 1ivzA16 ARG 70 HG2 0.06 0.26 -0.10 -0.04 1.67 1.85 1ivzA16 ARG 70 HG3 0.03 -0.02 -0.10 -0.04 1.67 1.54 1ivzA16 ARG 70 HD2 0.06 0.01 -0.40 -0.04 3.22 2.85 1ivzA16 ARG 70 HD3 0.02 0.02 -0.19 -0.04 3.22 3.03 1ivzA16 SER 71 H -0.11 0.19 0.14 -0.55 8.46 8.13 1ivzA16 SER 71 HA -0.61 0.08 0.69 -0.75 4.49 3.90 1ivzA16 SER 71 HB2 -0.85 0.04 0.06 -0.04 3.95 3.16 1ivzA16 SER 71 HB3 -0.30 -0.01 0.17 -0.04 3.93 3.75 1ivzA16 VAL 72 H -0.05 0.21 0.16 -0.55 8.24 8.00 1ivzA16 VAL 72 HA -0.01 0.11 0.39 -0.75 4.13 3.86 1ivzA16 VAL 72 HB 0.02 -0.01 0.13 -0.04 2.12 2.22 1ivzA16 VAL 72 HG13 0.10 0.02 -0.14 -0.04 0.97 0.92 1ivzA16 VAL 72 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.90 1ivzA16 SER 73 H -0.01 0.23 0.18 -0.55 8.46 8.31 1ivzA16 SER 73 HA -0.04 0.15 0.79 -0.75 4.49 4.64 1ivzA16 SER 73 HB2 -0.01 0.03 -0.04 -0.04 3.95 3.89 1ivzA16 SER 73 HB3 -0.03 -0.00 0.10 -0.04 3.93 3.97 1ivzA16 ASN 74 H -0.02 0.20 0.13 -0.55 8.53 8.29 1ivzA16 ASN 74 HA -0.02 0.06 0.33 -0.75 4.76 4.38 1ivzA16 ASN 74 HB2 -0.01 0.12 -0.31 -0.04 2.88 2.65 1ivzA16 ASN 74 HB3 -0.01 0.03 0.28 -0.04 2.79 3.06 1ivzA16 ASN 74 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1ivzA16 ASN 74 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 1ivzA16 ASN 75 H -0.05 -0.01 -0.31 -0.55 8.53 7.63 1ivzA16 ASN 75 HA -0.07 0.14 0.38 -0.75 4.76 4.46 1ivzA16 ASN 75 HB2 -0.11 0.32 -0.25 -0.04 2.88 2.80 1ivzA16 ASN 75 HB3 -0.23 -0.24 -0.06 -0.04 2.79 2.23 1ivzA16 ASN 75 HD21 -0.09 0.02 0.02 -0.04 7.03 6.94 1ivzA16 ASN 75 HD22 -0.08 0.06 0.14 -0.04 7.74 7.82 1ivzA16 ASN 76 H -0.08 0.11 -0.11 -0.55 8.53 7.90 1ivzA16 ASN 76 HA -0.02 0.08 0.29 -0.75 4.76 4.35 1ivzA16 ASN 76 HB2 -0.03 0.11 -0.37 -0.04 2.88 2.55 1ivzA16 ASN 76 HB3 0.00 0.09 0.29 -0.04 2.79 3.14 1ivzA16 ASN 76 HD21 -0.04 -0.32 -0.10 -0.04 7.03 6.54 1ivzA16 ASN 76 HD22 -0.04 0.09 0.02 -0.04 7.74 7.76 1ivzA16 ASN 77 H -0.20 -0.13 -0.31 -0.55 8.53 7.34 1ivzA16 ASN 77 HA -0.01 0.19 0.92 -0.75 4.76 5.10 1ivzA16 ASN 77 HB2 -0.11 0.08 -0.11 -0.04 2.88 2.69 1ivzA16 ASN 77 HB3 -0.30 -0.03 -0.06 -0.04 2.79 2.36 1ivzA16 ASN 77 HD21 0.00 0.05 0.09 -0.04 7.03 7.13 1ivzA16 ASN 77 HD22 0.02 -0.02 0.05 -0.04 7.74 7.76 1ivzA16 HIS 78 H -0.18 -0.22 0.06 -0.55 8.41 7.52 1ivzA16 HIS 78 HA 0.03 0.41 0.75 -0.75 4.63 5.06 1ivzA16 HIS 78 HB2 0.04 -0.08 -0.06 -0.04 3.26 3.11 1ivzA16 HIS 78 HB3 0.04 -0.08 -0.13 -0.04 3.20 2.98 1ivzA16 HIS 78 HD2 0.03 -0.01 -0.04 -0.04 6.97 6.90 1ivzA16 HIS 78 HE1 0.03 0.06 -0.03 -0.04 7.75 7.76 1ivzA16 THR 79 H 0.11 0.12 0.02 -0.55 8.28 7.98 1ivzA16 THR 79 HA 0.20 0.15 0.74 -0.75 4.39 4.72 1ivzA16 THR 79 HB -0.14 -0.03 0.05 -0.04 4.32 4.16 1ivzA16 THR 79 HG23 -0.17 0.00 -0.19 -0.04 1.22 0.82 1ivzA16 GLY 80 H 0.12 0.42 0.12 -0.55 8.43 8.54 1ivzA16 GLY 80 HA2 0.01 -0.07 0.43 -0.51 4.01 3.87 1ivzA16 GLY 80 HA3 0.06 0.05 0.31 -0.51 4.01 3.92 1ivzA16 VAL 81 H -0.17 0.20 0.02 -0.55 8.24 7.74 1ivzA16 VAL 81 HA 0.08 0.08 0.53 -0.75 4.13 4.06 1ivzA16 VAL 81 HB -0.99 -0.08 0.15 -0.04 2.12 1.16 1ivzA16 VAL 81 HG13 -0.15 -0.02 -0.12 -0.04 0.97 0.64 1ivzA16 VAL 81 HG23 -0.59 0.01 0.11 -0.04 0.95 0.43 1ivzA16 ASP 82 H -0.14 0.30 0.22 -0.55 8.40 8.23 1ivzA16 ASP 82 HA 0.00 0.28 1.05 -0.75 4.63 5.21 1ivzA16 ASP 82 HB2 -0.03 0.05 -0.01 -0.04 2.71 2.68 1ivzA16 ASP 82 HB3 -0.08 -0.31 0.35 -0.04 2.70 2.62 1ivzA16 SER 83 H 0.06 0.57 0.08 -0.55 8.46 8.62 1ivzA16 SER 83 HA -0.01 0.08 0.91 -0.75 4.49 4.71 1ivzA16 SER 83 HB2 0.11 -0.09 -0.09 -0.04 3.95 3.85 1ivzA16 SER 83 HB3 0.07 0.00 -0.11 -0.04 3.93 3.86 1ivzA16 LEU 84 H 0.03 0.12 -0.03 -0.55 8.37 7.94 1ivzA16 LEU 84 HA 0.05 0.07 1.00 -0.75 4.35 4.71 1ivzA16 LEU 84 HB2 -0.03 0.14 -0.05 -0.04 1.64 1.66 1ivzA16 LEU 84 HB3 -0.10 -0.13 0.28 -0.04 1.64 1.65 1ivzA16 LEU 84 HG -0.14 0.02 -0.06 -0.04 1.64 1.43 1ivzA16 LEU 84 HD13 -0.20 -0.03 -0.33 -0.04 0.93 0.33 1ivzA16 LEU 84 HD23 0.04 0.02 -0.32 -0.04 0.89 0.58 1ivzA16 CYS 85 H 0.11 0.63 0.23 -0.55 8.50 8.93 1ivzA16 CYS 85 HA -0.07 0.06 0.50 -0.75 4.58 4.32 1ivzA16 CYS 85 HB2 0.24 0.07 0.19 -0.04 2.97 3.44 1ivzA16 CYS 85 HB3 0.22 -0.00 0.12 -0.04 2.97 3.26 1ivzA16 ASN 86 H -0.23 0.52 0.64 -0.55 8.53 8.90 1ivzA16 ASN 86 HA -0.12 0.02 0.61 -0.75 4.76 4.51 1ivzA16 ASN 86 HB2 -0.23 0.19 0.28 -0.04 2.88 3.08 1ivzA16 ASN 86 HB3 -0.20 -0.07 0.02 -0.04 2.79 2.50 1ivzA16 ASN 86 HD21 -0.27 0.04 0.11 -0.04 7.03 6.87 1ivzA16 ASN 86 HD22 -0.63 -0.02 -0.00 -0.04 7.74 7.05 1ivzA16 PHE 87 H 0.08 0.37 0.37 -0.55 8.34 8.60 1ivzA16 PHE 87 HA -0.22 -0.07 1.01 -0.75 4.62 4.59 1ivzA16 PHE 87 HB2 0.01 0.07 0.09 -0.04 3.15 3.28 1ivzA16 PHE 87 HB3 0.01 0.05 -0.00 -0.04 3.06 3.07 1ivzA16 PHE 87 HD2 0.01 0.09 -0.27 -0.04 7.28 7.06 1ivzA16 PHE 87 HE2 -0.05 -0.03 -0.04 -0.04 7.38 7.21 1ivzA16 PHE 87 HZ 0.22 -0.03 -0.04 -0.04 7.32 7.43 1ivzA16 SER 88 H 0.10 0.79 0.34 -0.55 8.46 9.14 1ivzA16 SER 88 HA 0.06 0.07 0.46 -0.75 4.49 4.32 1ivzA16 SER 88 HB2 0.20 0.06 0.31 -0.04 3.95 4.48 1ivzA16 SER 88 HB3 0.13 -0.17 0.11 -0.04 3.93 3.96 1ivzA16 PRO 89 HA 0.02 0.05 0.24 -0.51 4.44 4.24 1ivzA16 PRO 89 HB2 0.03 0.03 0.00 -0.04 2.28 2.30 1ivzA16 PRO 89 HB3 0.01 0.12 0.02 -0.04 2.02 2.13 1ivzA16 PRO 89 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 1ivzA16 PRO 89 HG3 0.03 -0.02 0.09 -0.04 2.03 2.08 1ivzA16 PRO 89 HD2 0.05 0.09 0.23 -0.04 3.68 4.01 1ivzA16 PRO 89 HD3 0.04 0.12 0.26 -0.04 3.65 4.03 1ivzA16 LEU 90 H 0.09 0.02 -0.26 -0.55 8.37 7.67 1ivzA16 LEU 90 HA 0.04 0.09 0.32 -0.75 4.35 4.05 1ivzA16 LEU 90 HB2 0.23 -0.05 0.00 -0.04 1.64 1.78 1ivzA16 LEU 90 HB3 0.18 -0.01 -0.05 -0.04 1.64 1.72 1ivzA16 LEU 90 HG 0.07 0.04 0.01 -0.04 1.64 1.72 1ivzA16 LEU 90 HD13 0.08 -0.01 0.02 -0.04 0.93 0.98 1ivzA16 LEU 90 HD23 0.11 0.00 -0.02 -0.04 0.89 0.95 1ivzA16 ALA 91 H 0.06 0.18 -0.50 -0.55 8.40 7.60 1ivzA16 ALA 91 HA -0.47 -0.07 0.39 -0.75 4.34 3.44 1ivzA16 ALA 91 HB3 -0.01 0.04 0.00 -0.04 1.41 1.40 1ivzA16 ARG 92 H -0.22 0.01 0.13 -0.55 8.46 7.83 1ivzA16 ARG 92 HA -0.07 0.15 0.51 -0.75 4.34 4.18 1ivzA16 ARG 92 HB2 -0.07 0.19 -0.30 -0.04 1.90 1.68 1ivzA16 ARG 92 HB3 -0.06 -0.07 0.14 -0.04 1.80 1.76 1ivzA16 ARG 92 HG2 -0.05 -0.01 0.15 -0.04 1.67 1.72 1ivzA16 ARG 92 HG3 -0.04 0.11 0.05 -0.04 1.67 1.75 1ivzA16 ARG 92 HD2 -0.04 -0.05 0.11 -0.04 3.22 3.20 1ivzA16 ARG 92 HD3 -0.04 -0.06 0.06 -0.04 3.22 3.14 1ivzA16 ARG 93 H -0.13 0.01 0.08 -0.55 8.46 7.87 1ivzA16 ARG 93 HA -0.05 0.13 0.40 -0.75 4.34 4.07 1ivzA16 ARG 93 HB2 -0.07 0.19 -0.25 -0.04 1.90 1.73 1ivzA16 ARG 93 HB3 -0.08 -0.03 0.04 -0.04 1.80 1.69 1ivzA16 ARG 93 HG2 -0.04 -0.07 0.16 -0.04 1.67 1.67 1ivzA16 ARG 93 HG3 -0.03 0.07 0.10 -0.04 1.67 1.77 1ivzA16 ARG 93 HD2 -0.03 0.04 0.03 -0.04 3.22 3.23 1ivzA16 ARG 93 HD3 -0.03 -0.06 0.11 -0.04 3.22 3.20 1ivzA16 VAL 94 H -0.08 0.14 -0.00 -0.55 8.24 7.75 1ivzA16 VAL 94 HA -0.17 0.16 0.81 -0.75 4.13 4.18 1ivzA16 VAL 94 HB -0.33 0.04 0.13 -0.04 2.12 1.92 1ivzA16 VAL 94 HG13 -0.79 0.01 -0.04 -0.04 0.97 0.10 1ivzA16 VAL 94 HG23 -0.28 0.01 -0.06 -0.04 0.95 0.57 1ivzA16 ASP 95 H -0.11 0.29 0.04 -0.55 8.40 8.07 1ivzA16 ASP 95 HA -0.07 0.12 0.34 -0.75 4.63 4.27 1ivzA16 ASP 95 HB2 -0.07 0.03 0.12 -0.04 2.71 2.74 1ivzA16 ASP 95 HB3 -0.07 -0.13 0.09 -0.04 2.70 2.55 1ivzA16 ARG 96 H -0.10 0.19 0.18 -0.55 8.46 8.18 1ivzA16 ARG 96 HA -0.39 0.13 0.36 -0.75 4.34 3.68 1ivzA16 ARG 96 HB2 -0.12 0.34 0.15 -0.04 1.90 2.22 1ivzA16 ARG 96 HB3 -0.03 -0.03 0.16 -0.04 1.80 1.86 1ivzA16 ARG 96 HG2 -0.09 -0.22 0.17 -0.04 1.67 1.49 1ivzA16 ARG 96 HG3 -0.17 0.06 -0.05 -0.04 1.67 1.47 1ivzA16 ARG 96 HD2 -0.06 0.10 0.10 -0.04 3.22 3.32 1ivzA16 ARG 96 HD3 -0.01 -0.04 0.10 -0.04 3.22 3.23 1ivzA16 VAL 97 H -0.10 0.07 -0.21 -0.55 8.24 7.46 1ivzA16 VAL 97 HA 0.02 0.13 0.39 -0.75 4.13 3.91 1ivzA16 VAL 97 HB -0.03 0.00 -0.02 -0.04 2.12 2.03 1ivzA16 VAL 97 HG13 0.03 0.02 -0.01 -0.04 0.97 0.97 1ivzA16 VAL 97 HG23 -0.07 0.02 0.03 -0.04 0.95 0.89 1ivzA16 ALA 98 H -0.10 0.21 -0.52 -0.55 8.40 7.44 1ivzA16 ALA 98 HA 0.01 0.07 0.39 -0.75 4.34 4.05 1ivzA16 ALA 98 HB3 -0.08 0.00 0.06 -0.04 1.41 1.35 1ivzA16 ILE 99 H -0.14 0.34 -0.10 -0.55 8.25 7.80 1ivzA16 ILE 99 HA 0.18 0.06 0.42 -0.75 4.18 4.09 1ivzA16 ILE 99 HB -0.04 0.08 -0.02 -0.04 1.89 1.87 1ivzA16 ILE 99 HG12 0.47 0.02 -0.03 -0.04 1.49 1.91 1ivzA16 ILE 99 HG13 -0.22 -0.09 -0.01 -0.04 1.21 0.85 1ivzA16 ILE 99 HG23 0.31 0.00 -0.01 -0.04 0.93 1.18 1ivzA16 ILE 99 HD13 -0.77 0.02 -0.06 -0.04 0.88 0.02 1ivzA16 TYR 100 H 0.10 0.28 -0.49 -0.55 8.29 7.64 1ivzA16 TYR 100 HA 0.06 0.08 0.48 -0.75 4.56 4.42 1ivzA16 TYR 100 HB2 -0.07 0.14 0.08 -0.04 3.06 3.17 1ivzA16 TYR 100 HB3 -0.05 -0.03 0.11 -0.04 2.98 2.97 1ivzA16 TYR 100 HD2 -0.03 -0.03 -0.09 -0.04 7.15 6.96 1ivzA16 TYR 100 HE2 -0.01 0.03 -0.19 -0.04 6.85 6.64 1ivzA16 GLU 101 H 0.11 0.70 -0.06 -0.55 8.60 8.81 1ivzA16 GLU 101 HA -0.03 0.05 0.52 -0.75 4.29 4.08 1ivzA16 GLU 101 HB2 0.05 0.19 0.23 -0.04 2.09 2.51 1ivzA16 GLU 101 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.92 1ivzA16 GLU 101 HG2 0.07 -0.02 0.02 -0.04 2.34 2.37 1ivzA16 GLU 101 HG3 0.08 0.02 0.06 -0.04 2.34 2.45 1ivzA16 GLU 102 H 0.06 0.57 -0.05 -0.55 8.60 8.63 1ivzA16 GLU 102 HA 0.02 0.02 0.41 -0.75 4.29 3.99 1ivzA16 GLU 102 HB2 0.14 0.06 0.14 -0.04 2.09 2.38 1ivzA16 GLU 102 HB3 0.10 0.01 0.02 -0.04 1.99 2.08 1ivzA16 GLU 102 HG2 0.07 0.03 0.11 -0.04 2.34 2.51 1ivzA16 GLU 102 HG3 0.13 -0.04 0.00 -0.04 2.34 2.39 1ivzA16 PHE 103 H 0.13 0.29 -0.51 -0.55 8.34 7.69 1ivzA16 PHE 103 HA -0.10 0.09 0.43 -0.75 4.62 4.28 1ivzA16 PHE 103 HB2 -0.05 0.09 0.07 -0.04 3.15 3.22 1ivzA16 PHE 103 HB3 -0.19 0.09 0.08 -0.04 3.06 3.00 1ivzA16 PHE 103 HD2 -0.23 0.03 -0.06 -0.04 7.28 6.98 1ivzA16 PHE 103 HE2 -0.43 0.02 -0.11 -0.04 7.38 6.82 1ivzA16 PHE 103 HZ -0.73 0.00 -0.12 -0.04 7.32 6.43 1ivzA16 LEU 104 H -0.14 0.44 -0.18 -0.55 8.37 7.95 1ivzA16 LEU 104 HA -0.39 -0.00 0.26 -0.75 4.35 3.47 1ivzA16 LEU 104 HB2 -0.17 0.08 0.12 -0.04 1.64 1.63 1ivzA16 LEU 104 HB3 -0.17 -0.10 -0.15 -0.04 1.64 1.18 1ivzA16 LEU 104 HG -0.48 0.15 0.10 -0.04 1.64 1.36 1ivzA16 LEU 104 HD13 -0.43 -0.01 -0.12 -0.04 0.93 0.34 1ivzA16 LEU 104 HD23 -0.25 0.00 -0.23 -0.04 0.89 0.37 1ivzA16 ARG 105 H -0.11 0.66 -0.22 -0.55 8.46 8.23 1ivzA16 ARG 105 HA -0.08 -0.04 0.41 -0.75 4.34 3.87 1ivzA16 ARG 105 HB2 -0.05 0.18 0.13 -0.04 1.90 2.13 1ivzA16 ARG 105 HB3 -0.06 0.08 0.03 -0.04 1.80 1.80 1ivzA16 ARG 105 HG2 -0.03 -0.05 0.06 -0.04 1.67 1.61 1ivzA16 ARG 105 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.59 1ivzA16 ARG 105 HD2 -0.06 0.06 -0.19 -0.04 3.22 2.99 1ivzA16 ARG 105 HD3 -0.04 -0.04 0.07 -0.04 3.22 3.17 1ivzA16 MET 106 H -0.16 0.36 -0.29 -0.55 8.47 7.83 1ivzA16 MET 106 HA -0.20 0.08 0.58 -0.75 4.52 4.23 1ivzA16 MET 106 HB2 -0.10 0.10 0.16 -0.04 2.15 2.27 1ivzA16 MET 106 HB3 -0.18 0.03 0.06 -0.04 2.03 1.90 1ivzA16 MET 106 HG2 -0.13 -0.03 0.03 -0.04 2.63 2.46 1ivzA16 MET 106 HG3 -0.16 -0.03 0.14 -0.04 2.56 2.47 1ivzA16 MET 106 HE3 -0.07 -0.06 -0.00 -0.04 2.10 1.93 1ivzA16 THR 107 H -0.39 0.43 -0.25 -0.55 8.28 7.52 1ivzA16 THR 107 HA -0.31 0.27 0.82 -0.75 4.39 4.42 1ivzA16 THR 107 HB -0.42 -0.18 -0.04 -0.04 4.32 3.64 1ivzA16 THR 107 HG23 -1.04 -0.01 -0.10 -0.04 1.22 0.03 1ivzA16 HIS 108 H -0.33 0.25 -0.73 -0.55 8.41 7.06 1ivzA16 HIS 108 HA -0.09 0.06 0.35 -0.75 4.63 4.19 1ivzA16 HIS 108 HB2 -0.08 0.01 -0.13 -0.04 3.26 3.01 1ivzA16 HIS 108 HB3 -0.06 -0.02 0.11 -0.04 3.20 3.19 1ivzA16 HIS 108 HD2 -0.05 0.00 0.05 -0.04 6.97 6.93 1ivzA16 HIS 108 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.66 1ivzA16 ASN 109 H -0.06 0.24 0.01 -0.55 8.53 8.18 1ivzA16 ASN 109 HA -0.07 -0.06 0.18 -0.75 4.76 4.06 1ivzA16 ASN 109 HB2 -0.01 0.18 -0.16 -0.04 2.88 2.84 1ivzA16 ASN 109 HB3 -0.02 -0.04 0.14 -0.04 2.79 2.84 1ivzA16 ASN 109 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.93 1ivzA16 ASN 109 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.63 1ivzA16 GLY 110 H -0.19 0.17 -0.85 -0.55 8.43 7.02 1ivzA16 GLY 110 HA2 -0.30 -0.05 0.16 -0.51 4.01 3.31 1ivzA16 GLY 110 HA3 -0.15 -0.02 0.36 -0.51 4.01 3.68 1ivzA16 THR 111 H -0.10 0.53 0.14 -0.55 8.28 8.31 1ivzA16 THR 111 HA 0.00 0.22 0.92 -0.75 4.39 4.78 1ivzA16 THR 111 HB 0.00 -0.13 0.02 -0.04 4.32 4.17 1ivzA16 THR 111 HG23 -0.01 0.04 -0.16 -0.04 1.22 1.05 1ivzA16 GLN 112 H -0.01 0.46 0.21 -0.55 8.47 8.59 1ivzA16 GLN 112 HA 0.05 0.07 0.95 -0.75 4.36 4.67 1ivzA16 GLN 112 HB2 0.03 0.01 -0.17 -0.04 2.15 1.99 1ivzA16 GLN 112 HB3 0.08 0.03 0.03 -0.04 2.02 2.12 1ivzA16 GLN 112 HG2 0.04 -0.08 -0.57 -0.04 2.40 1.74 1ivzA16 GLN 112 HG3 0.02 -0.02 -0.24 -0.04 2.39 2.11 1ivzA16 GLN 112 HE21 -0.01 -0.09 -0.16 -0.04 6.97 6.67 1ivzA16 GLN 112 HE22 0.01 0.04 -0.03 -0.04 7.69 7.67 1ivzA16 LEU 113 H 0.10 0.89 0.18 -0.55 8.37 8.99 1ivzA16 LEU 113 HA -0.08 0.16 0.77 -0.75 4.35 4.46 1ivzA16 LEU 113 HB2 0.11 0.00 0.00 -0.04 1.64 1.71 1ivzA16 LEU 113 HB3 0.25 0.04 0.22 -0.04 1.64 2.10 1ivzA16 LEU 113 HG 0.29 -0.01 -0.06 -0.04 1.64 1.82 1ivzA16 LEU 113 HD13 0.20 -0.02 -0.09 -0.04 0.93 0.98 1ivzA16 LEU 113 HD23 0.02 0.03 -0.13 -0.04 0.89 0.77 1ivzA16 LEU 114 H -0.04 0.37 0.05 -0.55 8.37 8.20 1ivzA16 LEU 114 HA -0.02 0.08 0.37 -0.75 4.35 4.03 1ivzA16 LEU 114 HB2 0.09 0.10 -0.06 -0.04 1.64 1.73 1ivzA16 LEU 114 HB3 0.02 0.03 0.06 -0.04 1.64 1.71 1ivzA16 LEU 114 HG -0.02 -0.02 -0.13 -0.04 1.64 1.42 1ivzA16 LEU 114 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 1ivzA16 LEU 114 HD23 -0.05 0.02 0.04 -0.04 0.89 0.85 1ivzA16 ASN 115 H 0.10 0.42 0.39 -0.55 8.53 8.90 1ivzA16 ASN 115 HA -0.08 0.18 0.74 -0.75 4.76 4.84 1ivzA16 ASN 115 HB2 -0.12 0.00 0.08 -0.04 2.88 2.80 1ivzA16 ASN 115 HB3 -0.27 -0.01 0.21 -0.04 2.79 2.67 1ivzA16 ASN 115 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.91 1ivzA16 ASN 115 HD22 -0.03 0.00 -0.06 -0.04 7.74 7.61 1ivzA16 PHE 116 H 0.12 0.26 -0.35 -0.55 8.34 7.81 1ivzA16 PHE 116 HA 0.02 0.18 0.82 -0.75 4.62 4.89 1ivzA16 PHE 116 HB2 0.08 0.06 0.12 -0.04 3.15 3.37 1ivzA16 PHE 116 HB3 0.07 -0.04 -0.07 -0.04 3.06 2.99 1ivzA16 PHE 116 HD2 0.02 0.04 -0.05 -0.04 7.28 7.25 1ivzA16 PHE 116 HE2 -0.01 0.01 0.02 -0.04 7.38 7.35 1ivzA16 PHE 116 HZ -0.02 -0.05 0.00 -0.04 7.32 7.21 1ivzA16 THR 117 H 0.08 0.21 0.06 -0.55 8.28 8.08 1ivzA16 THR 117 HA 0.07 0.13 0.76 -0.75 4.39 4.60 1ivzA16 THR 117 HB 0.03 0.11 0.04 -0.04 4.32 4.47 1ivzA16 THR 117 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1ivzA16 LEU 118 H 0.09 0.58 0.35 -0.55 8.37 8.84 1ivzA16 LEU 118 HA 0.08 -0.24 1.05 -0.75 4.35 4.48 1ivzA16 LEU 118 HB2 0.26 0.26 0.06 -0.04 1.64 2.18 1ivzA16 LEU 118 HB3 0.23 -0.10 -0.12 -0.04 1.64 1.61 1ivzA16 LEU 118 HG 0.14 -0.03 -0.14 -0.04 1.64 1.56 1ivzA16 LEU 118 HD13 0.20 0.03 -0.42 -0.04 0.93 0.71 1ivzA16 LEU 118 HD23 0.49 -0.00 -0.13 -0.04 0.89 1.21 1ivzA16 ASP 119 H 0.06 0.17 0.24 -0.55 8.40 8.32 1ivzA16 ASP 119 HA 0.04 0.23 0.73 -0.75 4.63 4.87 1ivzA16 ASP 119 HB2 -0.01 0.01 0.14 -0.04 2.71 2.80 1ivzA16 ASP 119 HB3 0.05 -0.16 0.04 -0.04 2.70 2.59 1ivzA16 ARG 120 H 0.05 0.10 0.29 -0.55 8.46 8.34 1ivzA16 ARG 120 HA 0.08 0.16 0.77 -0.75 4.34 4.60 1ivzA16 ARG 120 HB2 0.02 0.51 0.32 -0.04 1.90 2.71 1ivzA16 ARG 120 HB3 0.05 -0.14 0.21 -0.04 1.80 1.88 1ivzA16 ARG 120 HG2 0.10 -0.07 -0.07 -0.04 1.67 1.59 1ivzA16 ARG 120 HG3 -0.03 -0.01 0.08 -0.04 1.67 1.67 1ivzA16 ARG 120 HD2 0.03 -0.10 -0.01 -0.04 3.22 3.10 1ivzA16 ARG 120 HD3 0.01 0.28 0.12 -0.04 3.22 3.58 1ivzA16 LYS 121 H 0.08 0.04 0.16 -0.55 8.42 8.15 1ivzA16 LYS 121 HA 0.13 0.14 0.40 -0.75 4.32 4.23 1ivzA16 LYS 121 HB2 0.07 -0.09 0.15 -0.04 1.87 1.96 1ivzA16 LYS 121 HB3 0.09 0.05 -0.03 -0.04 1.79 1.85 1ivzA16 LYS 121 HG2 0.08 0.03 0.08 -0.04 1.46 1.61 1ivzA16 LYS 121 HG3 0.06 -0.01 0.08 -0.04 1.46 1.55 1ivzA16 LYS 121 HD2 0.07 -0.00 0.01 -0.04 1.69 1.73 1ivzA16 LYS 121 HD3 0.07 0.03 0.04 -0.04 1.68 1.77 1ivzA16 LYS 121 HE2 0.05 0.01 0.02 -0.04 2.99 3.02 1ivzA16 LYS 121 HE3 0.04 0.00 0.03 -0.04 2.99 3.02 1ivzA16 SER 122 H 0.12 -0.06 -0.47 -0.55 8.46 7.50 1ivzA16 SER 122 HA 0.13 0.10 0.41 -0.75 4.49 4.38 1ivzA16 SER 122 HB2 0.11 -0.17 0.10 -0.04 3.95 3.94 1ivzA16 SER 122 HB3 0.08 -0.02 0.05 -0.04 3.93 4.00 1ivzA16 VAL 123 H 0.22 0.11 -0.43 -0.55 8.24 7.59 1ivzA16 VAL 123 HA 0.39 0.11 0.68 -0.75 4.13 4.55 1ivzA16 VAL 123 HB 0.26 0.14 0.15 -0.04 2.12 2.63 1ivzA16 VAL 123 HG13 0.26 -0.03 -0.01 -0.04 0.97 1.15 1ivzA16 VAL 123 HG23 0.26 -0.05 0.12 -0.04 0.95 1.24 1ivzA16 PHE 124 H 0.39 0.70 0.36 -0.55 8.34 9.24 1ivzA16 PHE 124 HA 0.17 -0.03 0.48 -0.75 4.62 4.49 1ivzA16 PHE 124 HB2 0.11 0.27 -0.33 -0.04 3.15 3.16 1ivzA16 PHE 124 HB3 0.11 -0.06 -0.02 -0.04 3.06 3.04 1ivzA16 PHE 124 HD2 0.05 0.05 -0.27 -0.04 7.28 7.07 1ivzA16 PHE 124 HE2 0.00 -0.04 -0.10 -0.04 7.38 7.20 1ivzA16 PHE 124 HZ -0.02 -0.04 -0.04 -0.04 7.32 7.19 1ivzA16 VAL 125 H -0.17 0.17 0.09 -0.55 8.24 7.78 1ivzA16 VAL 125 HA 0.27 0.54 1.08 -0.75 4.13 5.27 1ivzA16 VAL 125 HB 0.19 -0.01 -0.10 -0.04 2.12 2.15 1ivzA16 VAL 125 HG13 0.07 -0.03 0.06 -0.04 0.97 1.03 1ivzA16 VAL 125 HG23 0.12 -0.00 -0.23 -0.04 0.95 0.79 1ivzA16 ASP 126 H 0.29 0.49 0.18 -0.55 8.40 8.81 1ivzA16 ASP 126 HA 0.20 0.12 0.95 -0.75 4.63 5.14 1ivzA16 ASP 126 HB2 0.44 0.01 -0.08 -0.04 2.71 3.04 1ivzA16 ASP 126 HB3 0.18 0.20 -0.10 -0.04 2.70 2.93 1ivzA16 SER 127 H 0.18 0.13 0.13 -0.55 8.46 8.34 1ivzA16 SER 127 HA 0.05 0.09 0.63 -0.75 4.49 4.51 1ivzA16 SER 127 HB2 0.07 -0.01 0.21 -0.04 3.95 4.18 1ivzA16 SER 127 HB3 -0.07 0.01 0.08 -0.04 3.93 3.91 1ivzA16 GLY 128 H 0.04 0.05 0.46 -0.55 8.43 8.44 1ivzA16 GLY 128 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 1ivzA16 GLY 128 HA3 -0.01 0.00 0.34 -0.51 4.01 3.83 1ivzA16 PRO 129 HA 0.01 0.11 0.48 -0.51 4.44 4.52 1ivzA16 PRO 129 HB2 -0.00 0.06 -0.00 -0.04 2.28 2.29 1ivzA16 PRO 129 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1ivzA16 PRO 129 HG2 -0.01 0.06 0.15 -0.04 2.03 2.19 1ivzA16 PRO 129 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1ivzA16 PRO 129 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 1ivzA16 PRO 129 HD3 0.02 0.11 0.16 -0.04 3.65 3.89 1ivzA16 SER 130 H -0.01 0.13 0.02 -0.55 8.46 8.06 1ivzA16 SER 130 HA -0.01 0.04 0.36 -0.75 4.49 4.12 1ivzA16 SER 130 HB2 -0.01 0.03 0.03 -0.04 3.95 3.95 1ivzA16 SER 130 HB3 -0.01 0.25 0.23 -0.04 3.93 4.36 1ivzA16 SER 131 H -0.02 0.15 0.11 -0.55 8.46 8.16 1ivzA16 SER 131 HA -0.03 0.18 0.72 -0.75 4.49 4.61 1ivzA16 SER 131 HB2 -0.03 0.07 0.09 -0.04 3.95 4.05 1ivzA16 SER 131 HB3 -0.03 -0.14 0.07 -0.04 3.93 3.78 1ivzA16 GLY 132 H -0.03 0.17 0.06 -0.55 8.43 8.09 1ivzA16 GLY 132 HA2 -0.02 0.18 0.42 -0.51 4.01 4.09 1ivzA16 GLY 132 HA3 -0.02 0.09 0.14 -0.51 4.01 3.71