============================================================================= 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 -3.359 12.703 -6.259 -99.200 -91.000 PHE 14 1.000 4.708 8.714 -7.892 -99.200 -91.000 PHE 18 1.000 -0.954 -3.823 -3.147 -99.200 -91.000 TYR 25 0.840 -12.954 -9.611 -7.685 -99.200 -91.000 TYR 37 0.840 -16.251 -1.925 -2.669 -99.200 -91.000 PHE 52 1.000 1.224 4.510 2.599 -99.200 -91.000 TYR 60 0.840 8.743 16.025 1.407 -99.200 -91.000 PHE 61 1.000 2.707 7.283 1.134 -99.200 -91.000 PHE 69 1.000 -10.334 -4.328 -3.107 -99.200 -91.000 HIS 78 0.900 -3.940 -15.217 -7.158 -99.200 -91.000 PHE 87 1.000 4.325 9.989 -1.506 -99.200 -91.000 TYR 100 0.840 7.962 -1.968 -7.542 -99.200 -91.000 PHE 103 1.000 3.015 -2.171 -0.500 -99.200 -91.000 HIS 108 0.900 9.440 -11.650 4.879 -99.200 -91.000 PHE 116 1.000 -5.688 -8.192 4.132 -99.200 -91.000 PHE 124 1.000 4.071 -0.871 -13.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ivzA12 GLY 1 HA2 0.00 0.01 0.06 -0.51 4.01 3.58 1ivzA12 GLY 1 HA3 0.00 -0.01 0.12 -0.51 4.01 3.61 1ivzA12 SER 2 H 0.00 0.13 -0.00 -0.55 8.46 8.04 1ivzA12 SER 2 HA 0.00 0.01 0.38 -0.75 4.49 4.13 1ivzA12 SER 2 HB2 0.00 -0.01 -0.37 -0.04 3.95 3.53 1ivzA12 SER 2 HB3 0.00 -0.02 0.25 -0.04 3.93 4.12 1ivzA12 SER 3 H -0.00 0.61 0.31 -0.55 8.46 8.84 1ivzA12 SER 3 HA 0.00 0.19 0.91 -0.75 4.49 4.83 1ivzA12 SER 3 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 1ivzA12 SER 3 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.92 1ivzA12 GLY 4 H -0.00 0.14 0.12 -0.55 8.43 8.14 1ivzA12 GLY 4 HA2 -0.00 0.10 0.31 -0.51 4.01 3.90 1ivzA12 GLY 4 HA3 0.00 0.15 0.79 -0.51 4.01 4.44 1ivzA12 SER 5 H -0.00 0.23 0.07 -0.55 8.46 8.21 1ivzA12 SER 5 HA -0.01 0.01 0.37 -0.75 4.49 4.12 1ivzA12 SER 5 HB2 -0.01 0.12 0.00 -0.04 3.95 4.02 1ivzA12 SER 5 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1ivzA12 SER 6 H -0.01 0.36 0.43 -0.55 8.46 8.69 1ivzA12 SER 6 HA -0.02 0.06 0.40 -0.75 4.49 4.18 1ivzA12 SER 6 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.91 1ivzA12 SER 6 HB3 -0.02 -0.08 0.15 -0.04 3.93 3.93 1ivzA12 GLY 7 H -0.04 0.08 0.02 -0.55 8.43 7.95 1ivzA12 GLY 7 HA2 -0.03 0.15 0.57 -0.51 4.01 4.20 1ivzA12 GLY 7 HA3 -0.05 0.11 0.33 -0.51 4.01 3.89 1ivzA12 SER 8 H -0.03 0.12 0.02 -0.55 8.46 8.02 1ivzA12 SER 8 HA -0.05 0.18 0.75 -0.75 4.49 4.61 1ivzA12 SER 8 HB2 -0.03 -0.00 0.11 -0.04 3.95 3.98 1ivzA12 SER 8 HB3 -0.03 0.02 0.02 -0.04 3.93 3.90 1ivzA12 SER 9 H -0.03 0.04 -0.02 -0.55 8.46 7.91 1ivzA12 SER 9 HA -0.04 0.25 0.83 -0.75 4.49 4.78 1ivzA12 SER 9 HB2 -0.02 0.03 0.15 -0.04 3.95 4.07 1ivzA12 SER 9 HB3 -0.03 0.04 0.14 -0.04 3.93 4.04 1ivzA12 SER 10 H -0.03 0.21 -0.44 -0.55 8.46 7.65 1ivzA12 SER 10 HA -0.02 0.16 0.87 -0.75 4.49 4.75 1ivzA12 SER 10 HB2 -0.01 -0.07 0.05 -0.04 3.95 3.89 1ivzA12 SER 10 HB3 0.00 0.03 -0.01 -0.04 3.93 3.91 1ivzA12 SER 11 H -0.03 0.19 0.05 -0.55 8.46 8.14 1ivzA12 SER 11 HA -0.03 0.17 0.07 -0.75 4.49 3.94 1ivzA12 SER 11 HB2 0.05 0.21 -0.11 -0.04 3.95 4.05 1ivzA12 SER 11 HB3 -0.02 0.07 -0.10 -0.04 3.93 3.84 1ivzA12 GLN 12 H -0.07 0.17 0.04 -0.55 8.47 8.06 1ivzA12 GLN 12 HA -0.07 0.22 0.80 -0.75 4.36 4.56 1ivzA12 GLN 12 HB2 -0.58 -0.06 -0.05 -0.04 2.15 1.43 1ivzA12 GLN 12 HB3 -0.25 0.10 -0.15 -0.04 2.02 1.67 1ivzA12 GLN 12 HG2 -0.23 -0.05 0.02 -0.04 2.40 2.10 1ivzA12 GLN 12 HG3 -0.49 0.02 -0.11 -0.04 2.39 1.76 1ivzA12 GLN 12 HE21 -0.21 0.07 -0.09 -0.04 6.97 6.69 1ivzA12 GLN 12 HE22 -0.18 -0.20 -0.22 -0.04 7.69 7.04 1ivzA12 HIS 13 H -0.12 0.16 0.10 -0.55 8.41 8.01 1ivzA12 HIS 13 HA -0.11 0.23 0.86 -0.75 4.63 4.86 1ivzA12 HIS 13 HB2 -0.11 -0.04 0.13 -0.04 3.26 3.21 1ivzA12 HIS 13 HB3 -0.06 0.01 -0.07 -0.04 3.20 3.04 1ivzA12 HIS 13 HD2 -0.03 -0.01 -0.08 -0.04 6.97 6.80 1ivzA12 HIS 13 HE1 -0.04 0.09 -0.13 -0.04 7.75 7.63 1ivzA12 PHE 14 H 0.01 0.56 -0.00 -0.55 8.34 8.35 1ivzA12 PHE 14 HA -0.01 0.08 0.94 -0.75 4.62 4.88 1ivzA12 PHE 14 HB2 -0.09 0.13 0.19 -0.04 3.15 3.34 1ivzA12 PHE 14 HB3 -0.02 0.01 -0.03 -0.04 3.06 2.98 1ivzA12 PHE 14 HD2 -0.28 0.14 -0.18 -0.04 7.28 6.91 1ivzA12 PHE 14 HE2 -0.26 -0.00 -0.09 -0.04 7.38 6.98 1ivzA12 PHE 14 HZ -0.16 0.05 -0.06 -0.04 7.32 7.12 1ivzA12 ASN 15 H 0.16 0.29 0.24 -0.55 8.53 8.66 1ivzA12 ASN 15 HA 0.11 0.06 0.48 -0.75 4.76 4.66 1ivzA12 ASN 15 HB2 0.10 0.01 0.06 -0.04 2.88 3.01 1ivzA12 ASN 15 HB3 0.13 -0.07 0.07 -0.04 2.79 2.88 1ivzA12 ASN 15 HD21 0.04 -0.02 0.02 -0.04 7.03 7.03 1ivzA12 ASN 15 HD22 0.03 0.01 -0.02 -0.04 7.74 7.72 1ivzA12 LEU 16 H 0.11 0.37 0.24 -0.55 8.37 8.54 1ivzA12 LEU 16 HA 0.18 0.15 0.84 -0.75 4.35 4.76 1ivzA12 LEU 16 HB2 0.12 -0.04 -0.06 -0.04 1.64 1.62 1ivzA12 LEU 16 HB3 0.15 -0.17 -0.19 -0.04 1.64 1.38 1ivzA12 LEU 16 HG 0.20 0.03 -0.22 -0.04 1.64 1.62 1ivzA12 LEU 16 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 1ivzA12 LEU 16 HD23 -0.11 -0.01 -0.15 -0.04 0.89 0.58 1ivzA12 ASN 17 H 0.29 0.36 0.23 -0.55 8.53 8.86 1ivzA12 ASN 17 HA 0.08 0.20 0.77 -0.75 4.76 5.06 1ivzA12 ASN 17 HB2 0.17 0.07 0.07 -0.04 2.88 3.16 1ivzA12 ASN 17 HB3 0.07 -0.03 0.04 -0.04 2.79 2.83 1ivzA12 ASN 17 HD21 0.15 0.08 -0.67 -0.04 7.03 6.56 1ivzA12 ASN 17 HD22 0.07 -0.04 -0.32 -0.04 7.74 7.41 1ivzA12 PHE 18 H -0.16 0.30 0.14 -0.55 8.34 8.07 1ivzA12 PHE 18 HA 0.13 0.16 0.22 -0.75 4.62 4.38 1ivzA12 PHE 18 HB2 0.16 0.12 -0.10 -0.04 3.15 3.29 1ivzA12 PHE 18 HB3 0.19 0.09 -0.05 -0.04 3.06 3.24 1ivzA12 PHE 18 HD2 0.11 -0.01 -0.43 -0.04 7.28 6.91 1ivzA12 PHE 18 HE2 0.06 -0.00 -0.17 -0.04 7.38 7.23 1ivzA12 PHE 18 HZ 0.07 0.01 -0.11 -0.04 7.32 7.25 1ivzA12 THR 19 H 0.15 0.16 -0.01 -0.55 8.28 8.03 1ivzA12 THR 19 HA 0.00 0.16 0.54 -0.75 4.39 4.34 1ivzA12 THR 19 HB 0.04 -0.05 0.08 -0.04 4.32 4.35 1ivzA12 THR 19 HG23 0.04 -0.02 -0.22 -0.04 1.22 0.97 1ivzA12 ILE 20 H 0.03 0.50 0.28 -0.55 8.25 8.51 1ivzA12 ILE 20 HA 0.11 0.08 1.01 -0.75 4.18 4.63 1ivzA12 ILE 20 HB 0.09 0.02 0.13 -0.04 1.89 2.09 1ivzA12 ILE 20 HG12 0.29 0.03 -0.19 -0.04 1.49 1.58 1ivzA12 ILE 20 HG13 -0.08 0.09 -0.01 -0.04 1.21 1.16 1ivzA12 ILE 20 HG23 0.23 -0.01 -0.33 -0.04 0.93 0.78 1ivzA12 ILE 20 HD13 0.06 -0.00 -0.05 -0.04 0.88 0.84 1ivzA12 THR 21 H -0.05 0.13 0.17 -0.55 8.28 7.98 1ivzA12 THR 21 HA -0.15 -0.01 0.39 -0.75 4.39 3.86 1ivzA12 THR 21 HB -0.07 0.02 0.03 -0.04 4.32 4.26 1ivzA12 THR 21 HG23 -0.37 -0.03 -0.03 -0.04 1.22 0.74 1ivzA12 ASN 22 H 0.08 0.48 -0.31 -0.55 8.53 8.23 1ivzA12 ASN 22 HA 0.06 0.11 0.62 -0.75 4.76 4.80 1ivzA12 ASN 22 HB2 0.05 0.01 0.19 -0.04 2.88 3.09 1ivzA12 ASN 22 HB3 0.12 -0.04 0.20 -0.04 2.79 3.03 1ivzA12 ASN 22 HD21 -0.15 -0.09 0.08 -0.04 7.03 6.83 1ivzA12 ASN 22 HD22 -0.13 0.05 0.01 -0.04 7.74 7.63 1ivzA12 LEU 23 H 0.12 0.47 -0.62 -0.55 8.37 7.79 1ivzA12 LEU 23 HA 0.09 0.05 0.40 -0.75 4.35 4.13 1ivzA12 LEU 23 HB2 0.18 0.06 -0.45 -0.04 1.64 1.40 1ivzA12 LEU 23 HB3 0.09 -0.05 -0.02 -0.04 1.64 1.61 1ivzA12 LEU 23 HG -0.02 -0.06 -0.05 -0.04 1.64 1.46 1ivzA12 LEU 23 HD13 -0.07 -0.02 -0.27 -0.04 0.93 0.53 1ivzA12 LEU 23 HD23 0.19 0.03 0.09 -0.04 0.89 1.15 1ivzA12 PRO 24 HA 0.09 0.04 0.32 -0.51 4.44 4.38 1ivzA12 PRO 24 HB2 0.03 0.01 -0.07 -0.04 2.28 2.20 1ivzA12 PRO 24 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1ivzA12 PRO 24 HG2 0.02 -0.05 0.08 -0.04 2.03 2.04 1ivzA12 PRO 24 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1ivzA12 PRO 24 HD2 0.04 0.08 0.12 -0.04 3.68 3.89 1ivzA12 PRO 24 HD3 0.05 0.14 0.08 -0.04 3.65 3.88 1ivzA12 TYR 25 H 0.17 0.12 0.06 -0.55 8.29 8.09 1ivzA12 TYR 25 HA -0.02 0.02 0.54 -0.75 4.56 4.35 1ivzA12 TYR 25 HB2 0.02 0.36 0.23 -0.04 3.06 3.63 1ivzA12 TYR 25 HB3 0.01 -0.06 0.12 -0.04 2.98 3.01 1ivzA12 TYR 25 HD2 0.00 0.00 -0.10 -0.04 7.15 7.02 1ivzA12 TYR 25 HE2 0.08 -0.02 -0.19 -0.04 6.85 6.68 1ivzA12 SER 26 H -0.30 0.13 0.19 -0.55 8.46 7.93 1ivzA12 SER 26 HA -0.06 0.30 0.86 -0.75 4.49 4.83 1ivzA12 SER 26 HB2 -0.09 -0.20 0.03 -0.04 3.95 3.65 1ivzA12 SER 26 HB3 -0.05 0.01 0.14 -0.04 3.93 3.99 1ivzA12 GLN 27 H -0.06 0.22 0.14 -0.55 8.47 8.22 1ivzA12 GLN 27 HA -0.08 0.16 0.36 -0.75 4.36 4.04 1ivzA12 GLN 27 HB2 -0.04 -0.03 0.13 -0.04 2.15 2.17 1ivzA12 GLN 27 HB3 -0.04 0.06 -0.04 -0.04 2.02 1.96 1ivzA12 GLN 27 HG2 -0.02 0.06 0.04 -0.04 2.40 2.44 1ivzA12 GLN 27 HG3 -0.02 -0.00 0.05 -0.04 2.39 2.38 1ivzA12 GLN 27 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 1ivzA12 GLN 27 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1ivzA12 ASP 28 H -0.08 0.05 -0.28 -0.55 8.40 7.54 1ivzA12 ASP 28 HA -0.04 0.12 0.37 -0.75 4.63 4.34 1ivzA12 ASP 28 HB2 -0.06 0.02 0.01 -0.04 2.71 2.65 1ivzA12 ASP 28 HB3 -0.02 -0.11 0.03 -0.04 2.70 2.55 1ivzA12 ILE 29 H -0.16 0.08 -0.25 -0.55 8.25 7.37 1ivzA12 ILE 29 HA 0.02 0.03 0.22 -0.75 4.18 3.70 1ivzA12 ILE 29 HB -0.60 0.07 0.01 -0.04 1.89 1.32 1ivzA12 ILE 29 HG12 -0.18 -0.15 0.04 -0.04 1.49 1.15 1ivzA12 ILE 29 HG13 -0.21 0.15 -0.02 -0.04 1.21 1.10 1ivzA12 ILE 29 HG23 -0.22 0.02 -0.05 -0.04 0.93 0.64 1ivzA12 ILE 29 HD13 -0.16 -0.03 -0.18 -0.04 0.88 0.47 1ivzA12 ALA 30 H -0.18 0.17 -0.74 -0.55 8.40 7.10 1ivzA12 ALA 30 HA 0.05 0.15 0.67 -0.75 4.34 4.45 1ivzA12 ALA 30 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.37 1ivzA12 GLN 31 H -0.03 0.25 -0.77 -0.55 8.47 7.38 1ivzA12 GLN 31 HA -0.13 0.11 0.56 -0.75 4.36 4.15 1ivzA12 GLN 31 HB2 -0.05 0.15 -0.05 -0.04 2.15 2.17 1ivzA12 GLN 31 HB3 -0.06 -0.20 0.10 -0.04 2.02 1.81 1ivzA12 GLN 31 HG2 -0.05 0.24 0.33 -0.04 2.40 2.88 1ivzA12 GLN 31 HG3 -0.04 -0.02 -0.04 -0.04 2.39 2.25 1ivzA12 GLN 31 HE21 -0.03 0.07 0.07 -0.04 6.97 7.04 1ivzA12 GLN 31 HE22 -0.03 -0.03 0.03 -0.04 7.69 7.62 1ivzA12 PRO 32 HA -0.71 0.03 0.37 -0.51 4.44 3.63 1ivzA12 PRO 32 HB2 -0.20 0.02 -0.01 -0.04 2.28 2.05 1ivzA12 PRO 32 HB3 -0.38 0.05 0.10 -0.04 2.02 1.75 1ivzA12 PRO 32 HG2 -0.28 0.05 0.07 -0.04 2.03 1.84 1ivzA12 PRO 32 HG3 -0.98 0.08 0.08 -0.04 2.03 1.16 1ivzA12 PRO 32 HD2 -0.22 0.10 0.17 -0.04 3.68 3.69 1ivzA12 PRO 32 HD3 -0.37 0.18 0.05 -0.04 3.65 3.46 1ivzA12 SER 33 H -0.11 0.03 -0.53 -0.55 8.46 7.30 1ivzA12 SER 33 HA -0.03 0.05 0.35 -0.75 4.49 4.12 1ivzA12 SER 33 HB2 -0.04 -0.01 0.07 -0.04 3.95 3.92 1ivzA12 SER 33 HB3 -0.03 -0.00 -0.02 -0.04 3.93 3.83 1ivzA12 THR 34 H -0.02 0.56 -0.25 -0.55 8.28 8.02 1ivzA12 THR 34 HA 0.01 0.11 0.63 -0.75 4.39 4.38 1ivzA12 THR 34 HB 0.01 -0.19 0.17 -0.04 4.32 4.27 1ivzA12 THR 34 HG23 -0.02 0.02 0.05 -0.04 1.22 1.22 1ivzA12 THR 35 H 0.02 0.13 0.20 -0.55 8.28 8.08 1ivzA12 THR 35 HA 0.06 0.23 0.64 -0.75 4.39 4.56 1ivzA12 THR 35 HB 0.02 -0.02 0.10 -0.04 4.32 4.38 1ivzA12 THR 35 HG23 0.03 0.00 0.02 -0.04 1.22 1.23 1ivzA12 LYS 36 H 0.03 0.08 -0.02 -0.55 8.42 7.95 1ivzA12 LYS 36 HA 0.01 0.08 0.35 -0.75 4.32 4.01 1ivzA12 LYS 36 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 1ivzA12 LYS 36 HB3 -0.01 0.01 -0.25 -0.04 1.79 1.49 1ivzA12 LYS 36 HG2 -0.05 0.04 0.00 -0.04 1.46 1.42 1ivzA12 LYS 36 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 1ivzA12 LYS 36 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1ivzA12 LYS 36 HD3 -0.06 -0.12 -0.03 -0.04 1.68 1.42 1ivzA12 LYS 36 HE2 -0.03 0.06 0.00 -0.04 2.99 2.98 1ivzA12 LYS 36 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1ivzA12 TYR 37 H 0.14 0.14 -0.73 -0.55 8.29 7.29 1ivzA12 TYR 37 HA -0.02 0.07 0.37 -0.75 4.56 4.23 1ivzA12 TYR 37 HB2 0.00 0.14 -0.13 -0.04 3.06 3.04 1ivzA12 TYR 37 HB3 0.02 0.20 0.05 -0.04 2.98 3.21 1ivzA12 TYR 37 HD2 0.08 0.15 -0.03 -0.04 7.15 7.30 1ivzA12 TYR 37 HE2 0.13 -0.00 0.02 -0.04 6.85 6.95 1ivzA12 GLN 38 H 0.18 0.27 -0.08 -0.55 8.47 8.29 1ivzA12 GLN 38 HA -0.01 0.07 0.48 -0.75 4.36 4.15 1ivzA12 GLN 38 HB2 0.08 0.05 0.11 -0.04 2.15 2.35 1ivzA12 GLN 38 HB3 0.07 -0.03 0.09 -0.04 2.02 2.11 1ivzA12 GLN 38 HG2 0.15 -0.01 0.06 -0.04 2.40 2.55 1ivzA12 GLN 38 HG3 0.31 -0.04 0.07 -0.04 2.39 2.69 1ivzA12 GLN 38 HE21 0.13 0.04 0.12 -0.04 6.97 7.22 1ivzA12 GLN 38 HE22 0.06 -0.04 -0.01 -0.04 7.69 7.67 1ivzA12 GLN 39 H 0.03 0.58 -0.22 -0.55 8.47 8.31 1ivzA12 GLN 39 HA 0.03 0.05 0.38 -0.75 4.36 4.06 1ivzA12 GLN 39 HB2 0.02 0.05 0.13 -0.04 2.15 2.30 1ivzA12 GLN 39 HB3 0.03 0.02 -0.02 -0.04 2.02 2.02 1ivzA12 GLN 39 HG2 0.03 -0.01 0.01 -0.04 2.40 2.39 1ivzA12 GLN 39 HG3 0.03 -0.04 -0.10 -0.04 2.39 2.24 1ivzA12 GLN 39 HE21 0.02 -0.06 -0.07 -0.04 6.97 6.82 1ivzA12 GLN 39 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1ivzA12 THR 40 H -0.04 0.47 -0.05 -0.55 8.28 8.12 1ivzA12 THR 40 HA 0.00 0.04 0.37 -0.75 4.39 4.05 1ivzA12 THR 40 HB -0.35 0.08 0.03 -0.04 4.32 4.05 1ivzA12 THR 40 HG23 -0.26 -0.01 -0.01 -0.04 1.22 0.91 1ivzA12 LYS 41 H -0.03 0.29 -0.61 -0.55 8.42 7.51 1ivzA12 LYS 41 HA 0.16 0.01 0.39 -0.75 4.32 4.12 1ivzA12 LYS 41 HB2 -0.15 0.27 0.14 -0.04 1.87 2.09 1ivzA12 LYS 41 HB3 -0.05 0.03 0.19 -0.04 1.79 1.92 1ivzA12 LYS 41 HG2 -0.04 -0.06 -0.14 -0.04 1.46 1.18 1ivzA12 LYS 41 HG3 -0.13 -0.07 -0.04 -0.04 1.46 1.18 1ivzA12 LYS 41 HD2 -0.09 -0.03 -0.03 -0.04 1.69 1.50 1ivzA12 LYS 41 HD3 -0.04 0.05 -0.03 -0.04 1.68 1.62 1ivzA12 LYS 41 HE2 -0.86 0.03 -0.08 -0.04 2.99 2.04 1ivzA12 LYS 41 HE3 -0.08 0.01 -0.05 -0.04 2.99 2.83 1ivzA12 ARG 42 H 0.00 0.76 0.06 -0.55 8.46 8.74 1ivzA12 ARG 42 HA 0.01 -0.02 0.43 -0.75 4.34 4.01 1ivzA12 ARG 42 HB2 0.02 0.08 0.18 -0.04 1.90 2.14 1ivzA12 ARG 42 HB3 0.03 0.07 0.08 -0.04 1.80 1.94 1ivzA12 ARG 42 HG2 0.02 0.01 0.00 -0.04 1.67 1.67 1ivzA12 ARG 42 HG3 0.02 -0.08 0.07 -0.04 1.67 1.64 1ivzA12 ARG 42 HD2 0.02 -0.02 0.06 -0.04 3.22 3.24 1ivzA12 ARG 42 HD3 0.03 0.02 0.03 -0.04 3.22 3.25 1ivzA12 SER 43 H 0.01 0.49 -0.41 -0.55 8.46 8.01 1ivzA12 SER 43 HA 0.06 0.01 0.39 -0.75 4.49 4.19 1ivzA12 SER 43 HB2 0.08 0.19 0.09 -0.04 3.95 4.28 1ivzA12 SER 43 HB3 -0.16 0.08 0.03 -0.04 3.93 3.85 1ivzA12 ILE 44 H -0.08 0.49 -0.22 -0.55 8.25 7.90 1ivzA12 ILE 44 HA -0.10 0.06 0.50 -0.75 4.18 3.89 1ivzA12 ILE 44 HB -0.01 0.06 0.14 -0.04 1.89 2.04 1ivzA12 ILE 44 HG12 -0.23 -0.05 0.00 -0.04 1.49 1.17 1ivzA12 ILE 44 HG13 -0.28 0.15 0.12 -0.04 1.21 1.16 1ivzA12 ILE 44 HG23 0.10 -0.03 -0.08 -0.04 0.93 0.87 1ivzA12 ILE 44 HD13 0.19 -0.04 -0.05 -0.04 0.88 0.94 1ivzA12 GLU 45 H -0.00 0.60 0.02 -0.55 8.60 8.67 1ivzA12 GLU 45 HA 0.05 -0.03 0.37 -0.75 4.29 3.93 1ivzA12 GLU 45 HB2 0.01 0.13 0.16 -0.04 2.09 2.36 1ivzA12 GLU 45 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 1ivzA12 GLU 45 HG2 0.06 -0.00 0.03 -0.04 2.34 2.39 1ivzA12 GLU 45 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1ivzA12 ASN 46 H 0.01 0.61 -0.27 -0.55 8.53 8.34 1ivzA12 ASN 46 HA 0.00 0.03 0.49 -0.75 4.76 4.52 1ivzA12 ASN 46 HB2 0.02 0.04 0.13 -0.04 2.88 3.03 1ivzA12 ASN 46 HB3 0.02 0.08 0.14 -0.04 2.79 2.99 1ivzA12 ASN 46 HD21 0.03 0.03 -0.04 -0.04 7.03 7.02 1ivzA12 ASN 46 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.64 1ivzA12 ALA 47 H 0.00 0.48 -0.15 -0.55 8.40 8.19 1ivzA12 ALA 47 HA -0.02 0.02 0.42 -0.75 4.34 4.01 1ivzA12 ALA 47 HB3 0.05 0.09 0.09 -0.04 1.41 1.59 1ivzA12 LEU 48 H -0.06 0.72 -0.18 -0.55 8.37 8.31 1ivzA12 LEU 48 HA -0.38 0.02 0.41 -0.75 4.35 3.65 1ivzA12 LEU 48 HB2 -0.00 0.13 0.09 -0.04 1.64 1.81 1ivzA12 LEU 48 HB3 -0.10 -0.09 -0.05 -0.04 1.64 1.36 1ivzA12 LEU 48 HG 0.07 0.06 -0.03 -0.04 1.64 1.70 1ivzA12 LEU 48 HD13 0.17 -0.03 -0.16 -0.04 0.93 0.86 1ivzA12 LEU 48 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 1ivzA12 ASN 49 H -0.13 0.39 -0.39 -0.55 8.53 7.86 1ivzA12 ASN 49 HA 0.03 -0.02 0.43 -0.75 4.76 4.44 1ivzA12 ASN 49 HB2 -0.01 0.28 0.32 -0.04 2.88 3.44 1ivzA12 ASN 49 HB3 -0.03 -0.02 0.15 -0.04 2.79 2.85 1ivzA12 ASN 49 HD21 0.10 0.07 0.13 -0.04 7.03 7.29 1ivzA12 ASN 49 HD22 0.09 -0.00 0.09 -0.04 7.74 7.87 1ivzA12 GLN 50 H -0.12 0.44 -0.01 -0.55 8.47 8.24 1ivzA12 GLN 50 HA -0.08 0.04 0.35 -0.75 4.36 3.92 1ivzA12 GLN 50 HB2 -0.06 -0.01 0.04 -0.04 2.15 2.07 1ivzA12 GLN 50 HB3 -0.05 0.01 0.11 -0.04 2.02 2.04 1ivzA12 GLN 50 HG2 -0.09 0.13 0.12 -0.04 2.40 2.53 1ivzA12 GLN 50 HG3 -0.10 0.03 -0.18 -0.04 2.39 2.10 1ivzA12 GLN 50 HE21 -0.03 0.01 0.05 -0.04 6.97 6.95 1ivzA12 GLN 50 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 1ivzA12 LEU 51 H -0.34 0.25 -0.70 -0.55 8.37 7.03 1ivzA12 LEU 51 HA -0.17 0.03 0.35 -0.75 4.35 3.81 1ivzA12 LEU 51 HB2 -0.28 0.25 0.14 -0.04 1.64 1.71 1ivzA12 LEU 51 HB3 -0.79 0.11 0.12 -0.04 1.64 1.04 1ivzA12 LEU 51 HG -0.11 -0.02 0.01 -0.04 1.64 1.48 1ivzA12 LEU 51 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 1ivzA12 LEU 51 HD23 -0.01 -0.03 -0.21 -0.04 0.89 0.60 1ivzA12 PHE 52 H -1.03 0.57 -0.09 -0.55 8.34 7.24 1ivzA12 PHE 52 HA -0.37 -0.07 0.33 -0.75 4.62 3.76 1ivzA12 PHE 52 HB2 -0.53 0.16 -0.03 -0.04 3.15 2.70 1ivzA12 PHE 52 HB3 -1.34 -0.08 -0.05 -0.04 3.06 1.55 1ivzA12 PHE 52 HD2 -0.55 -0.02 -0.05 -0.04 7.28 6.62 1ivzA12 PHE 52 HE2 -0.09 -0.12 -0.16 -0.04 7.38 6.97 1ivzA12 PHE 52 HZ -0.01 -0.11 -0.12 -0.04 7.32 7.04 1ivzA12 ARG 53 H -0.08 0.38 -0.27 -0.55 8.46 7.93 1ivzA12 ARG 53 HA -0.00 0.02 0.40 -0.75 4.34 4.00 1ivzA12 ARG 53 HB2 -0.04 0.05 0.09 -0.04 1.90 1.95 1ivzA12 ARG 53 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.79 1ivzA12 ARG 53 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1ivzA12 ARG 53 HG3 0.02 0.05 -0.01 -0.04 1.67 1.68 1ivzA12 ARG 53 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.15 1ivzA12 ARG 53 HD3 0.01 0.00 -0.02 -0.04 3.22 3.18 1ivzA12 ASN 54 H -0.07 0.21 -0.69 -0.55 8.53 7.43 1ivzA12 ASN 54 HA -0.02 0.12 0.90 -0.75 4.76 5.00 1ivzA12 ASN 54 HB2 -0.07 0.13 0.16 -0.04 2.88 3.06 1ivzA12 ASN 54 HB3 -0.04 -0.10 0.02 -0.04 2.79 2.62 1ivzA12 ASN 54 HD21 -0.06 0.07 -0.11 -0.04 7.03 6.88 1ivzA12 ASN 54 HD22 -0.04 -0.09 -0.04 -0.04 7.74 7.53 1ivzA12 SER 55 H -0.04 0.48 0.09 -0.55 8.46 8.45 1ivzA12 SER 55 HA 0.00 0.04 0.37 -0.75 4.49 4.15 1ivzA12 SER 55 HB2 0.06 -0.16 0.15 -0.04 3.95 3.96 1ivzA12 SER 55 HB3 0.02 0.16 0.06 -0.04 3.93 4.12 1ivzA12 SER 56 H 0.05 0.10 0.10 -0.55 8.46 8.17 1ivzA12 SER 56 HA 0.03 0.27 0.72 -0.75 4.49 4.76 1ivzA12 SER 56 HB2 0.03 0.02 0.10 -0.04 3.95 4.06 1ivzA12 SER 56 HB3 0.05 -0.05 0.14 -0.04 3.93 4.03 1ivzA12 ILE 57 H 0.08 0.28 -0.71 -0.55 8.25 7.35 1ivzA12 ILE 57 HA 0.12 0.13 0.60 -0.75 4.18 4.27 1ivzA12 ILE 57 HB 0.33 -0.12 0.19 -0.04 1.89 2.24 1ivzA12 ILE 57 HG12 0.20 -0.07 -0.12 -0.04 1.49 1.46 1ivzA12 ILE 57 HG13 0.28 0.09 0.01 -0.04 1.21 1.55 1ivzA12 ILE 57 HG23 0.18 0.04 -0.15 -0.04 0.93 0.96 1ivzA12 ILE 57 HD13 0.52 -0.00 -0.09 -0.04 0.88 1.26 1ivzA12 LYS 58 H 0.05 0.25 -0.13 -0.55 8.42 8.03 1ivzA12 LYS 58 HA 0.06 0.18 0.58 -0.75 4.32 4.38 1ivzA12 LYS 58 HB2 0.01 -0.02 0.23 -0.04 1.87 2.05 1ivzA12 LYS 58 HB3 0.01 0.18 0.03 -0.04 1.79 1.97 1ivzA12 LYS 58 HG2 0.01 -0.16 -0.10 -0.04 1.46 1.16 1ivzA12 LYS 58 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.47 1ivzA12 LYS 58 HD2 0.00 0.22 -0.27 -0.04 1.69 1.59 1ivzA12 LYS 58 HD3 0.01 -0.06 -0.06 -0.04 1.68 1.53 1ivzA12 LYS 58 HE2 -0.00 -0.13 -0.00 -0.04 2.99 2.81 1ivzA12 LYS 58 HE3 -0.00 -0.04 0.05 -0.04 2.99 2.95 1ivzA12 SER 59 H 0.05 -0.11 -0.66 -0.55 8.46 7.19 1ivzA12 SER 59 HA -0.06 0.30 0.89 -0.75 4.49 4.87 1ivzA12 SER 59 HB2 -0.09 -0.04 -0.10 -0.04 3.95 3.69 1ivzA12 SER 59 HB3 -0.34 -0.04 -0.09 -0.04 3.93 3.43 1ivzA12 TYR 60 H 0.12 -0.08 0.04 -0.55 8.29 7.82 1ivzA12 TYR 60 HA 0.06 0.22 0.82 -0.75 4.56 4.90 1ivzA12 TYR 60 HB2 0.20 -0.01 0.09 -0.04 3.06 3.30 1ivzA12 TYR 60 HB3 0.25 -0.06 0.00 -0.04 2.98 3.14 1ivzA12 TYR 60 HD2 0.08 0.00 -0.02 -0.04 7.15 7.17 1ivzA12 TYR 60 HE2 0.04 0.03 -0.15 -0.04 6.85 6.72 1ivzA12 PHE 61 H 0.14 0.04 0.09 -0.55 8.34 8.06 1ivzA12 PHE 61 HA -1.27 -0.04 0.49 -0.75 4.62 3.05 1ivzA12 PHE 61 HB2 -0.32 0.12 0.22 -0.04 3.15 3.13 1ivzA12 PHE 61 HB3 -0.22 0.05 -0.03 -0.04 3.06 2.82 1ivzA12 PHE 61 HD2 -0.40 -0.02 -0.20 -0.04 7.28 6.62 1ivzA12 PHE 61 HE2 -0.66 -0.06 -0.16 -0.04 7.38 6.46 1ivzA12 PHE 61 HZ -1.16 -0.09 -0.08 -0.04 7.32 5.95 1ivzA12 SER 62 H -0.49 0.19 0.25 -0.55 8.46 7.86 1ivzA12 SER 62 HA 0.02 0.20 0.74 -0.75 4.49 4.70 1ivzA12 SER 62 HB2 -0.05 -0.02 -0.21 -0.04 3.95 3.62 1ivzA12 SER 62 HB3 -0.11 -0.02 -0.11 -0.04 3.93 3.64 1ivzA12 ASP 63 H -0.08 0.34 0.15 -0.55 8.40 8.26 1ivzA12 ASP 63 HA 0.28 0.09 0.34 -0.75 4.63 4.59 1ivzA12 ASP 63 HB2 0.13 -0.07 0.19 -0.04 2.71 2.92 1ivzA12 ASP 63 HB3 0.11 0.26 0.08 -0.04 2.70 3.11 1ivzA12 CYS 64 H 0.26 0.21 0.18 -0.55 8.50 8.61 1ivzA12 CYS 64 HA 0.09 0.27 1.20 -0.75 4.58 5.38 1ivzA12 CYS 64 HB2 0.59 0.02 -0.06 -0.04 2.97 3.48 1ivzA12 CYS 64 HB3 0.23 -0.02 -0.04 -0.04 2.97 3.09 1ivzA12 GLN 65 H 0.06 0.49 0.34 -0.55 8.47 8.80 1ivzA12 GLN 65 HA 0.04 0.21 0.99 -0.75 4.36 4.84 1ivzA12 GLN 65 HB2 0.03 0.01 -0.04 -0.04 2.15 2.10 1ivzA12 GLN 65 HB3 0.04 -0.05 0.16 -0.04 2.02 2.14 1ivzA12 GLN 65 HG2 0.03 0.07 -0.06 -0.04 2.40 2.40 1ivzA12 GLN 65 HG3 0.04 0.01 -0.04 -0.04 2.39 2.36 1ivzA12 GLN 65 HE21 0.02 0.13 -0.19 -0.04 6.97 6.89 1ivzA12 GLN 65 HE22 0.03 -0.02 -0.10 -0.04 7.69 7.56 1ivzA12 VAL 66 H 0.01 0.21 0.05 -0.55 8.24 7.95 1ivzA12 VAL 66 HA -0.08 -0.06 0.53 -0.75 4.13 3.77 1ivzA12 VAL 66 HB -0.06 -0.04 0.05 -0.04 2.12 2.03 1ivzA12 VAL 66 HG13 -0.05 0.01 0.04 -0.04 0.97 0.93 1ivzA12 VAL 66 HG23 -0.33 0.00 -0.21 -0.04 0.95 0.37 1ivzA12 LEU 67 H -0.10 0.49 0.50 -0.55 8.37 8.72 1ivzA12 LEU 67 HA -0.02 0.06 0.59 -0.75 4.35 4.23 1ivzA12 LEU 67 HB2 -0.06 0.02 0.32 -0.04 1.64 1.88 1ivzA12 LEU 67 HB3 -0.02 -0.08 0.06 -0.04 1.64 1.57 1ivzA12 LEU 67 HG -0.02 0.07 0.09 -0.04 1.64 1.75 1ivzA12 LEU 67 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1ivzA12 LEU 67 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.77 1ivzA12 ALA 68 H -0.20 0.34 0.28 -0.55 8.40 8.28 1ivzA12 ALA 68 HA -0.16 0.12 0.39 -0.75 4.34 3.93 1ivzA12 ALA 68 HB3 0.08 0.03 -0.09 -0.04 1.41 1.39 1ivzA12 PHE 69 H 0.24 0.23 0.14 -0.55 8.34 8.40 1ivzA12 PHE 69 HA 0.01 0.26 1.00 -0.75 4.62 5.14 1ivzA12 PHE 69 HB2 0.28 0.04 0.03 -0.04 3.15 3.46 1ivzA12 PHE 69 HB3 0.21 0.01 -0.09 -0.04 3.06 3.15 1ivzA12 PHE 69 HD2 -0.03 0.03 -0.13 -0.04 7.28 7.10 1ivzA12 PHE 69 HE2 -0.26 0.04 -0.10 -0.04 7.38 7.02 1ivzA12 PHE 69 HZ -0.16 0.04 -0.32 -0.04 7.32 6.83 1ivzA12 ARG 70 H 0.06 0.82 0.27 -0.55 8.46 9.06 1ivzA12 ARG 70 HA -0.00 0.20 0.84 -0.75 4.34 4.61 1ivzA12 ARG 70 HB2 -0.04 -0.11 0.01 -0.04 1.90 1.72 1ivzA12 ARG 70 HB3 -0.04 0.01 0.06 -0.04 1.80 1.79 1ivzA12 ARG 70 HG2 -0.02 0.08 -0.17 -0.04 1.67 1.52 1ivzA12 ARG 70 HG3 -0.02 0.00 -0.10 -0.04 1.67 1.51 1ivzA12 ARG 70 HD2 0.03 0.08 -0.23 -0.04 3.22 3.07 1ivzA12 ARG 70 HD3 0.01 0.01 -0.18 -0.04 3.22 3.01 1ivzA12 SER 71 H -0.15 0.21 0.15 -0.55 8.46 8.12 1ivzA12 SER 71 HA -0.65 0.13 0.91 -0.75 4.49 4.13 1ivzA12 SER 71 HB2 -0.43 0.05 -0.02 -0.04 3.95 3.51 1ivzA12 SER 71 HB3 -0.11 0.00 0.09 -0.04 3.93 3.87 1ivzA12 VAL 72 H -0.15 0.14 0.10 -0.55 8.24 7.78 1ivzA12 VAL 72 HA -0.04 0.24 0.76 -0.75 4.13 4.34 1ivzA12 VAL 72 HB 0.02 0.02 -0.03 -0.04 2.12 2.09 1ivzA12 VAL 72 HG13 0.02 0.03 -0.19 -0.04 0.97 0.79 1ivzA12 VAL 72 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 1ivzA12 SER 73 H -0.01 0.22 0.06 -0.55 8.46 8.18 1ivzA12 SER 73 HA -0.02 0.18 0.92 -0.75 4.49 4.81 1ivzA12 SER 73 HB2 -0.01 0.01 0.19 -0.04 3.95 4.10 1ivzA12 SER 73 HB3 -0.01 0.06 0.06 -0.04 3.93 4.00 1ivzA12 ASN 74 H -0.04 0.05 -0.10 -0.55 8.53 7.89 1ivzA12 ASN 74 HA -0.01 0.19 0.52 -0.75 4.76 4.70 1ivzA12 ASN 74 HB2 0.00 -0.03 -0.40 -0.04 2.88 2.41 1ivzA12 ASN 74 HB3 -0.03 -0.10 0.04 -0.04 2.79 2.66 1ivzA12 ASN 74 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.97 1ivzA12 ASN 74 HD22 0.02 0.01 0.02 -0.04 7.74 7.76 1ivzA12 ASN 75 H -0.15 0.00 0.12 -0.55 8.53 7.95 1ivzA12 ASN 75 HA -0.07 0.32 0.87 -0.75 4.76 5.12 1ivzA12 ASN 75 HB2 -0.22 -0.02 0.03 -0.04 2.88 2.63 1ivzA12 ASN 75 HB3 -0.40 -0.09 -0.05 -0.04 2.79 2.22 1ivzA12 ASN 75 HD21 -0.07 -0.02 -0.03 -0.04 7.03 6.87 1ivzA12 ASN 75 HD22 -0.01 0.04 0.02 -0.04 7.74 7.74 1ivzA12 ASN 76 H -0.14 -0.15 0.07 -0.55 8.53 7.77 1ivzA12 ASN 76 HA -0.04 0.07 0.38 -0.75 4.76 4.41 1ivzA12 ASN 76 HB2 -0.03 0.20 -0.38 -0.04 2.88 2.63 1ivzA12 ASN 76 HB3 -0.00 0.05 0.29 -0.04 2.79 3.09 1ivzA12 ASN 76 HD21 0.02 0.00 0.12 -0.04 7.03 7.13 1ivzA12 ASN 76 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1ivzA12 ASN 77 H -0.27 -0.13 -0.19 -0.55 8.53 7.39 1ivzA12 ASN 77 HA 0.03 0.18 0.84 -0.75 4.76 5.05 1ivzA12 ASN 77 HB2 -0.04 0.13 -0.21 -0.04 2.88 2.72 1ivzA12 ASN 77 HB3 -0.03 -0.04 -0.01 -0.04 2.79 2.66 1ivzA12 ASN 77 HD21 0.06 -0.01 0.07 -0.04 7.03 7.10 1ivzA12 ASN 77 HD22 0.10 -0.01 0.07 -0.04 7.74 7.86 1ivzA12 HIS 78 H -0.02 -0.09 0.08 -0.55 8.41 7.83 1ivzA12 HIS 78 HA 0.05 0.46 0.87 -0.75 4.63 5.26 1ivzA12 HIS 78 HB2 0.01 -0.12 -0.03 -0.04 3.26 3.08 1ivzA12 HIS 78 HB3 0.03 -0.10 -0.07 -0.04 3.20 3.02 1ivzA12 HIS 78 HD2 0.03 -0.02 -0.08 -0.04 6.97 6.85 1ivzA12 HIS 78 HE1 0.03 0.09 -0.07 -0.04 7.75 7.76 1ivzA12 THR 79 H 0.13 0.07 0.01 -0.55 8.28 7.94 1ivzA12 THR 79 HA -0.05 0.15 0.69 -0.75 4.39 4.42 1ivzA12 THR 79 HB 0.10 -0.04 0.05 -0.04 4.32 4.38 1ivzA12 THR 79 HG23 0.22 0.00 -0.14 -0.04 1.22 1.26 1ivzA12 GLY 80 H -0.08 0.58 0.08 -0.55 8.43 8.47 1ivzA12 GLY 80 HA2 -0.01 -0.03 0.41 -0.51 4.01 3.87 1ivzA12 GLY 80 HA3 -0.03 0.02 0.24 -0.51 4.01 3.74 1ivzA12 VAL 81 H -0.15 0.28 0.14 -0.55 8.24 7.95 1ivzA12 VAL 81 HA -0.17 0.10 0.56 -0.75 4.13 3.86 1ivzA12 VAL 81 HB -1.02 -0.14 0.21 -0.04 2.12 1.13 1ivzA12 VAL 81 HG13 -0.42 -0.03 -0.08 -0.04 0.97 0.40 1ivzA12 VAL 81 HG23 -0.40 0.02 0.11 -0.04 0.95 0.63 1ivzA12 ASP 82 H -0.33 0.36 0.25 -0.55 8.40 8.14 1ivzA12 ASP 82 HA -0.06 0.27 1.04 -0.75 4.63 5.13 1ivzA12 ASP 82 HB2 -0.13 0.17 0.14 -0.04 2.71 2.85 1ivzA12 ASP 82 HB3 -0.06 -0.05 0.21 -0.04 2.70 2.75 1ivzA12 SER 83 H -0.02 0.49 0.11 -0.55 8.46 8.49 1ivzA12 SER 83 HA -0.04 0.04 0.93 -0.75 4.49 4.66 1ivzA12 SER 83 HB2 0.09 -0.11 -0.03 -0.04 3.95 3.86 1ivzA12 SER 83 HB3 0.01 -0.02 -0.06 -0.04 3.93 3.82 1ivzA12 LEU 84 H 0.06 0.06 0.05 -0.55 8.37 7.99 1ivzA12 LEU 84 HA 0.09 0.04 0.90 -0.75 4.35 4.62 1ivzA12 LEU 84 HB2 0.06 0.15 -0.11 -0.04 1.64 1.69 1ivzA12 LEU 84 HB3 0.05 -0.10 0.21 -0.04 1.64 1.76 1ivzA12 LEU 84 HG 0.16 0.05 -0.10 -0.04 1.64 1.71 1ivzA12 LEU 84 HD13 -0.02 -0.04 -0.40 -0.04 0.93 0.43 1ivzA12 LEU 84 HD23 0.09 0.02 -0.37 -0.04 0.89 0.60 1ivzA12 CYS 85 H 0.12 0.89 0.23 -0.55 8.50 9.20 1ivzA12 CYS 85 HA 0.06 0.08 0.59 -0.75 4.58 4.56 1ivzA12 CYS 85 HB2 0.21 0.12 0.27 -0.04 2.97 3.53 1ivzA12 CYS 85 HB3 0.20 -0.01 0.14 -0.04 2.97 3.26 1ivzA12 ASN 86 H -0.09 0.41 0.49 -0.55 8.53 8.79 1ivzA12 ASN 86 HA -0.31 0.05 0.61 -0.75 4.76 4.36 1ivzA12 ASN 86 HB2 -0.12 0.13 0.11 -0.04 2.88 2.96 1ivzA12 ASN 86 HB3 -0.21 -0.00 0.00 -0.04 2.79 2.54 1ivzA12 ASN 86 HD21 -0.74 -0.02 -0.05 -0.04 7.03 6.19 1ivzA12 ASN 86 HD22 -0.75 0.08 0.03 -0.04 7.74 7.06 1ivzA12 PHE 87 H -0.17 0.34 0.36 -0.55 8.34 8.32 1ivzA12 PHE 87 HA -0.36 -0.07 0.99 -0.75 4.62 4.43 1ivzA12 PHE 87 HB2 -0.25 0.05 0.09 -0.04 3.15 3.00 1ivzA12 PHE 87 HB3 -0.18 0.00 0.12 -0.04 3.06 2.97 1ivzA12 PHE 87 HD2 -0.32 0.07 -0.41 -0.04 7.28 6.57 1ivzA12 PHE 87 HE2 -0.35 -0.05 -0.07 -0.04 7.38 6.88 1ivzA12 PHE 87 HZ 0.00 -0.05 -0.04 -0.04 7.32 7.19 1ivzA12 SER 88 H 0.10 0.30 0.22 -0.55 8.46 8.53 1ivzA12 SER 88 HA 0.01 0.21 0.77 -0.75 4.49 4.73 1ivzA12 SER 88 HB2 0.15 0.19 0.24 -0.04 3.95 4.49 1ivzA12 SER 88 HB3 0.10 -0.18 0.12 -0.04 3.93 3.93 1ivzA12 PRO 89 HA -0.01 -0.08 0.50 -0.51 4.44 4.34 1ivzA12 PRO 89 HB2 0.01 0.10 0.02 -0.04 2.28 2.37 1ivzA12 PRO 89 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1ivzA12 PRO 89 HG2 0.03 0.03 0.09 -0.04 2.03 2.13 1ivzA12 PRO 89 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 1ivzA12 PRO 89 HD2 0.04 0.10 0.25 -0.04 3.68 4.03 1ivzA12 PRO 89 HD3 0.02 0.21 0.20 -0.04 3.65 4.04 1ivzA12 LEU 90 H 0.06 0.08 -0.14 -0.55 8.37 7.82 1ivzA12 LEU 90 HA 0.04 0.08 0.40 -0.75 4.35 4.12 1ivzA12 LEU 90 HB2 0.27 -0.03 0.06 -0.04 1.64 1.89 1ivzA12 LEU 90 HB3 0.32 0.01 -0.02 -0.04 1.64 1.91 1ivzA12 LEU 90 HG 0.08 0.02 0.04 -0.04 1.64 1.74 1ivzA12 LEU 90 HD13 0.07 -0.01 0.05 -0.04 0.93 1.01 1ivzA12 LEU 90 HD23 0.10 0.01 0.01 -0.04 0.89 0.97 1ivzA12 ALA 91 H -0.11 0.04 -0.41 -0.55 8.40 7.38 1ivzA12 ALA 91 HA -1.09 0.06 0.43 -0.75 4.34 2.99 1ivzA12 ALA 91 HB3 -0.50 -0.01 0.02 -0.04 1.41 0.88 1ivzA12 ARG 92 H -0.32 -0.05 0.06 -0.55 8.46 7.60 1ivzA12 ARG 92 HA -0.14 0.10 0.34 -0.75 4.34 3.88 1ivzA12 ARG 92 HB2 -0.12 0.20 -0.51 -0.04 1.90 1.43 1ivzA12 ARG 92 HB3 -0.09 -0.05 -0.11 -0.04 1.80 1.51 1ivzA12 ARG 92 HG2 -0.08 -0.09 0.07 -0.04 1.67 1.53 1ivzA12 ARG 92 HG3 -0.08 0.18 0.07 -0.04 1.67 1.80 1ivzA12 ARG 92 HD2 -0.05 0.03 -0.04 -0.04 3.22 3.12 1ivzA12 ARG 92 HD3 -0.05 -0.07 -0.06 -0.04 3.22 2.99 1ivzA12 ARG 93 H -0.14 0.13 0.09 -0.55 8.46 7.98 1ivzA12 ARG 93 HA -0.04 0.20 0.65 -0.75 4.34 4.40 1ivzA12 ARG 93 HB2 -0.04 0.02 0.15 -0.04 1.90 1.99 1ivzA12 ARG 93 HB3 -0.01 -0.00 0.27 -0.04 1.80 2.01 1ivzA12 ARG 93 HG2 -0.01 0.01 0.05 -0.04 1.67 1.68 1ivzA12 ARG 93 HG3 -0.02 0.03 0.02 -0.04 1.67 1.66 1ivzA12 ARG 93 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.14 1ivzA12 ARG 93 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.07 1ivzA12 VAL 94 H -0.08 0.40 -0.66 -0.55 8.24 7.35 1ivzA12 VAL 94 HA -0.05 0.14 0.89 -0.75 4.13 4.36 1ivzA12 VAL 94 HB -0.22 0.04 0.07 -0.04 2.12 1.96 1ivzA12 VAL 94 HG13 -0.43 0.04 -0.08 -0.04 0.97 0.46 1ivzA12 VAL 94 HG23 -0.11 -0.04 -0.17 -0.04 0.95 0.58 1ivzA12 ASP 95 H -0.05 0.21 0.04 -0.55 8.40 8.05 1ivzA12 ASP 95 HA -0.04 0.13 0.36 -0.75 4.63 4.32 1ivzA12 ASP 95 HB2 -0.07 -0.07 0.05 -0.04 2.71 2.58 1ivzA12 ASP 95 HB3 -0.08 -0.08 0.15 -0.04 2.70 2.65 1ivzA12 ARG 96 H -0.19 0.17 0.17 -0.55 8.46 8.06 1ivzA12 ARG 96 HA -1.03 0.18 0.48 -0.75 4.34 3.21 1ivzA12 ARG 96 HB2 -0.25 0.01 0.07 -0.04 1.90 1.70 1ivzA12 ARG 96 HB3 -0.34 0.17 -0.01 -0.04 1.80 1.58 1ivzA12 ARG 96 HG2 -0.05 0.04 -0.01 -0.04 1.67 1.61 1ivzA12 ARG 96 HG3 -0.08 -0.04 0.13 -0.04 1.67 1.64 1ivzA12 ARG 96 HD2 0.08 -0.04 -0.02 -0.04 3.22 3.20 1ivzA12 ARG 96 HD3 0.11 -0.02 0.04 -0.04 3.22 3.32 1ivzA12 VAL 97 H -0.16 0.09 -0.00 -0.55 8.24 7.62 1ivzA12 VAL 97 HA -0.04 0.13 0.38 -0.75 4.13 3.85 1ivzA12 VAL 97 HB -0.05 0.00 -0.00 -0.04 2.12 2.03 1ivzA12 VAL 97 HG13 0.03 0.03 -0.01 -0.04 0.97 0.98 1ivzA12 VAL 97 HG23 -0.11 0.01 0.06 -0.04 0.95 0.87 1ivzA12 ALA 98 H -0.11 0.07 -0.71 -0.55 8.40 7.10 1ivzA12 ALA 98 HA 0.03 0.09 0.33 -0.75 4.34 4.03 1ivzA12 ALA 98 HB3 -0.02 0.06 0.01 -0.04 1.41 1.43 1ivzA12 ILE 99 H -0.07 0.31 -0.12 -0.55 8.25 7.81 1ivzA12 ILE 99 HA 0.23 0.05 0.39 -0.75 4.18 4.09 1ivzA12 ILE 99 HB 0.00 0.08 -0.01 -0.04 1.89 1.93 1ivzA12 ILE 99 HG12 0.61 0.02 -0.02 -0.04 1.49 2.07 1ivzA12 ILE 99 HG13 0.06 -0.09 0.02 -0.04 1.21 1.16 1ivzA12 ILE 99 HG23 0.32 0.00 -0.03 -0.04 0.93 1.19 1ivzA12 ILE 99 HD13 -0.26 0.02 -0.01 -0.04 0.88 0.59 1ivzA12 TYR 100 H 0.08 0.26 -0.49 -0.55 8.29 7.59 1ivzA12 TYR 100 HA 0.05 0.07 0.40 -0.75 4.56 4.32 1ivzA12 TYR 100 HB2 -0.11 0.07 0.04 -0.04 3.06 3.02 1ivzA12 TYR 100 HB3 -0.08 -0.01 0.12 -0.04 2.98 2.97 1ivzA12 TYR 100 HD2 -0.04 -0.04 -0.12 -0.04 7.15 6.91 1ivzA12 TYR 100 HE2 -0.00 0.04 -0.34 -0.04 6.85 6.50 1ivzA12 GLU 101 H 0.11 0.75 -0.06 -0.55 8.60 8.85 1ivzA12 GLU 101 HA -0.05 0.08 0.56 -0.75 4.29 4.13 1ivzA12 GLU 101 HB2 0.05 0.15 0.19 -0.04 2.09 2.44 1ivzA12 GLU 101 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.92 1ivzA12 GLU 101 HG2 0.06 -0.01 0.01 -0.04 2.34 2.36 1ivzA12 GLU 101 HG3 0.11 -0.00 0.03 -0.04 2.34 2.44 1ivzA12 GLU 102 H 0.07 0.70 0.05 -0.55 8.60 8.88 1ivzA12 GLU 102 HA 0.03 0.02 0.40 -0.75 4.29 4.00 1ivzA12 GLU 102 HB2 0.15 0.12 0.13 -0.04 2.09 2.45 1ivzA12 GLU 102 HB3 0.13 -0.04 -0.02 -0.04 1.99 2.01 1ivzA12 GLU 102 HG2 0.08 0.08 0.06 -0.04 2.34 2.52 1ivzA12 GLU 102 HG3 0.12 -0.04 -0.08 -0.04 2.34 2.30 1ivzA12 PHE 103 H 0.16 0.32 -0.56 -0.55 8.34 7.70 1ivzA12 PHE 103 HA -0.06 0.06 0.45 -0.75 4.62 4.31 1ivzA12 PHE 103 HB2 0.02 0.07 0.07 -0.04 3.15 3.26 1ivzA12 PHE 103 HB3 -0.14 0.08 0.07 -0.04 3.06 3.03 1ivzA12 PHE 103 HD2 -0.21 0.02 -0.08 -0.04 7.28 6.97 1ivzA12 PHE 103 HE2 -0.66 0.01 -0.12 -0.04 7.38 6.58 1ivzA12 PHE 103 HZ -0.62 0.01 -0.12 -0.04 7.32 6.55 1ivzA12 LEU 104 H -0.11 0.38 -0.23 -0.55 8.37 7.86 1ivzA12 LEU 104 HA -0.36 0.02 0.30 -0.75 4.35 3.55 1ivzA12 LEU 104 HB2 -0.18 0.08 0.14 -0.04 1.64 1.64 1ivzA12 LEU 104 HB3 -0.19 -0.08 -0.17 -0.04 1.64 1.16 1ivzA12 LEU 104 HG -0.44 0.11 0.12 -0.04 1.64 1.39 1ivzA12 LEU 104 HD13 -0.68 -0.06 -0.06 -0.04 0.93 0.09 1ivzA12 LEU 104 HD23 -0.25 0.02 -0.09 -0.04 0.89 0.53 1ivzA12 ARG 105 H -0.11 0.56 -0.28 -0.55 8.46 8.07 1ivzA12 ARG 105 HA -0.11 -0.02 0.41 -0.75 4.34 3.86 1ivzA12 ARG 105 HB2 -0.05 0.16 0.14 -0.04 1.90 2.11 1ivzA12 ARG 105 HB3 -0.06 0.04 -0.00 -0.04 1.80 1.74 1ivzA12 ARG 105 HG2 -0.07 -0.04 0.05 -0.04 1.67 1.56 1ivzA12 ARG 105 HG3 -0.04 0.01 0.01 -0.04 1.67 1.61 1ivzA12 ARG 105 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.12 1ivzA12 ARG 105 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.16 1ivzA12 MET 106 H -0.11 0.39 -0.11 -0.55 8.47 8.10 1ivzA12 MET 106 HA -0.08 0.05 0.43 -0.75 4.52 4.17 1ivzA12 MET 106 HB2 -0.06 0.04 0.15 -0.04 2.15 2.23 1ivzA12 MET 106 HB3 -0.13 0.05 0.05 -0.04 2.03 1.96 1ivzA12 MET 106 HG2 -0.09 -0.03 0.01 -0.04 2.63 2.48 1ivzA12 MET 106 HG3 -0.07 -0.02 0.16 -0.04 2.56 2.59 1ivzA12 MET 106 HE3 -0.06 -0.02 -0.00 -0.04 2.10 1.98 1ivzA12 THR 107 H -0.29 0.26 -0.72 -0.55 8.28 6.98 1ivzA12 THR 107 HA -0.19 0.26 0.83 -0.75 4.39 4.54 1ivzA12 THR 107 HB -0.37 -0.17 -0.15 -0.04 4.32 3.59 1ivzA12 THR 107 HG23 -1.19 -0.03 -0.14 -0.04 1.22 -0.17 1ivzA12 HIS 108 H -0.06 0.35 -0.55 -0.55 8.41 7.61 1ivzA12 HIS 108 HA -0.08 0.07 0.37 -0.75 4.63 4.23 1ivzA12 HIS 108 HB2 -0.08 0.07 -0.19 -0.04 3.26 3.02 1ivzA12 HIS 108 HB3 -0.07 -0.06 0.25 -0.04 3.20 3.28 1ivzA12 HIS 108 HD2 -0.05 0.04 0.03 -0.04 6.97 6.94 1ivzA12 HIS 108 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.64 1ivzA12 ASN 109 H -0.15 0.32 0.11 -0.55 8.53 8.26 1ivzA12 ASN 109 HA -0.12 -0.05 0.15 -0.75 4.76 3.98 1ivzA12 ASN 109 HB2 -0.12 0.01 -0.49 -0.04 2.88 2.24 1ivzA12 ASN 109 HB3 -0.05 -0.00 0.21 -0.04 2.79 2.90 1ivzA12 ASN 109 HD21 -0.04 -0.00 0.06 -0.04 7.03 7.00 1ivzA12 ASN 109 HD22 -0.04 -0.03 0.00 -0.04 7.74 7.63 1ivzA12 GLY 110 H -0.18 0.35 -0.48 -0.55 8.43 7.58 1ivzA12 GLY 110 HA2 -0.26 -0.02 0.19 -0.51 4.01 3.41 1ivzA12 GLY 110 HA3 -0.14 -0.01 0.43 -0.51 4.01 3.78 1ivzA12 THR 111 H -0.05 0.49 -0.14 -0.55 8.28 8.03 1ivzA12 THR 111 HA 0.00 0.33 0.99 -0.75 4.39 4.95 1ivzA12 THR 111 HB 0.02 -0.14 0.11 -0.04 4.32 4.27 1ivzA12 THR 111 HG23 0.02 -0.02 -0.18 -0.04 1.22 0.99 1ivzA12 GLN 112 H -0.04 0.68 0.14 -0.55 8.47 8.71 1ivzA12 GLN 112 HA 0.00 -0.06 0.52 -0.75 4.36 4.06 1ivzA12 GLN 112 HB2 -0.06 0.08 -0.30 -0.04 2.15 1.82 1ivzA12 GLN 112 HB3 -0.07 0.01 -0.06 -0.04 2.02 1.86 1ivzA12 GLN 112 HG2 -0.03 -0.08 -0.50 -0.04 2.40 1.76 1ivzA12 GLN 112 HG3 -0.05 -0.04 -0.12 -0.04 2.39 2.14 1ivzA12 GLN 112 HE21 -0.07 -0.06 -0.14 -0.04 6.97 6.67 1ivzA12 GLN 112 HE22 -0.09 -0.01 -0.05 -0.04 7.69 7.51 1ivzA12 LEU 113 H 0.06 0.52 -0.09 -0.55 8.37 8.31 1ivzA12 LEU 113 HA -0.11 0.18 0.78 -0.75 4.35 4.44 1ivzA12 LEU 113 HB2 -0.05 0.01 -0.02 -0.04 1.64 1.54 1ivzA12 LEU 113 HB3 0.19 0.11 0.18 -0.04 1.64 2.09 1ivzA12 LEU 113 HG 0.28 -0.01 -0.08 -0.04 1.64 1.79 1ivzA12 LEU 113 HD13 0.17 -0.01 -0.09 -0.04 0.93 0.96 1ivzA12 LEU 113 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.66 1ivzA12 LEU 114 H -0.03 0.38 0.00 -0.55 8.37 8.18 1ivzA12 LEU 114 HA -0.01 0.08 0.35 -0.75 4.35 4.02 1ivzA12 LEU 114 HB2 0.10 0.09 -0.07 -0.04 1.64 1.72 1ivzA12 LEU 114 HB3 0.04 0.02 0.05 -0.04 1.64 1.71 1ivzA12 LEU 114 HG -0.02 -0.02 -0.12 -0.04 1.64 1.43 1ivzA12 LEU 114 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.86 1ivzA12 LEU 114 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1ivzA12 ASN 115 H 0.17 0.41 0.36 -0.55 8.53 8.92 1ivzA12 ASN 115 HA -0.08 0.16 0.73 -0.75 4.76 4.82 1ivzA12 ASN 115 HB2 -0.03 0.01 0.10 -0.04 2.88 2.93 1ivzA12 ASN 115 HB3 -0.19 -0.01 0.18 -0.04 2.79 2.73 1ivzA12 ASN 115 HD21 -0.07 -0.01 0.02 -0.04 7.03 6.93 1ivzA12 ASN 115 HD22 -0.04 -0.02 -0.07 -0.04 7.74 7.58 1ivzA12 PHE 116 H 0.12 0.17 -0.42 -0.55 8.34 7.66 1ivzA12 PHE 116 HA 0.03 0.16 0.69 -0.75 4.62 4.75 1ivzA12 PHE 116 HB2 0.09 0.04 0.07 -0.04 3.15 3.31 1ivzA12 PHE 116 HB3 0.10 -0.01 -0.01 -0.04 3.06 3.10 1ivzA12 PHE 116 HD2 0.04 -0.01 -0.12 -0.04 7.28 7.15 1ivzA12 PHE 116 HE2 0.01 -0.04 -0.01 -0.04 7.38 7.31 1ivzA12 PHE 116 HZ 0.01 -0.07 -0.01 -0.04 7.32 7.21 1ivzA12 THR 117 H 0.02 0.18 0.04 -0.55 8.28 7.97 1ivzA12 THR 117 HA 0.04 0.08 0.52 -0.75 4.39 4.28 1ivzA12 THR 117 HB 0.02 -0.07 -0.03 -0.04 4.32 4.20 1ivzA12 THR 117 HG23 -0.01 0.04 0.09 -0.04 1.22 1.29 1ivzA12 LEU 118 H 0.06 0.38 -0.03 -0.55 8.37 8.23 1ivzA12 LEU 118 HA 0.06 -0.31 0.91 -0.75 4.35 4.27 1ivzA12 LEU 118 HB2 0.27 0.24 0.03 -0.04 1.64 2.14 1ivzA12 LEU 118 HB3 0.26 -0.02 -0.20 -0.04 1.64 1.63 1ivzA12 LEU 118 HG 0.09 -0.12 -0.19 -0.04 1.64 1.38 1ivzA12 LEU 118 HD13 0.11 0.03 -0.29 -0.04 0.93 0.75 1ivzA12 LEU 118 HD23 0.35 -0.01 -0.13 -0.04 0.89 1.06 1ivzA12 ASP 119 H 0.05 0.26 0.27 -0.55 8.40 8.43 1ivzA12 ASP 119 HA 0.02 0.11 0.58 -0.75 4.63 4.59 1ivzA12 ASP 119 HB2 -0.02 -0.01 0.16 -0.04 2.71 2.79 1ivzA12 ASP 119 HB3 0.07 -0.11 0.06 -0.04 2.70 2.67 1ivzA12 ARG 120 H 0.04 -0.02 0.28 -0.55 8.46 8.21 1ivzA12 ARG 120 HA 0.01 0.26 0.93 -0.75 4.34 4.79 1ivzA12 ARG 120 HB2 -0.01 0.26 0.11 -0.04 1.90 2.23 1ivzA12 ARG 120 HB3 0.02 -0.20 0.23 -0.04 1.80 1.81 1ivzA12 ARG 120 HG2 -0.00 -0.09 -0.16 -0.04 1.67 1.38 1ivzA12 ARG 120 HG3 -0.06 0.17 0.04 -0.04 1.67 1.77 1ivzA12 ARG 120 HD2 -0.02 0.12 0.05 -0.04 3.22 3.33 1ivzA12 ARG 120 HD3 0.02 -0.11 0.02 -0.04 3.22 3.11 1ivzA12 LYS 121 H 0.07 0.05 0.19 -0.55 8.42 8.18 1ivzA12 LYS 121 HA 0.14 0.15 0.43 -0.75 4.32 4.28 1ivzA12 LYS 121 HB2 0.10 0.06 0.06 -0.04 1.87 2.04 1ivzA12 LYS 121 HB3 0.07 0.02 0.14 -0.04 1.79 1.99 1ivzA12 LYS 121 HG2 0.07 -0.25 0.12 -0.04 1.46 1.36 1ivzA12 LYS 121 HG3 0.07 0.04 -0.05 -0.04 1.46 1.48 1ivzA12 LYS 121 HD2 0.05 0.02 0.10 -0.04 1.69 1.83 1ivzA12 LYS 121 HD3 0.05 -0.02 0.07 -0.04 1.68 1.74 1ivzA12 LYS 121 HE2 0.05 0.01 0.00 -0.04 2.99 3.02 1ivzA12 LYS 121 HE3 0.05 0.03 0.03 -0.04 2.99 3.06 1ivzA12 SER 122 H 0.11 -0.07 -0.39 -0.55 8.46 7.57 1ivzA12 SER 122 HA 0.14 0.06 0.33 -0.75 4.49 4.27 1ivzA12 SER 122 HB2 0.12 -0.12 0.09 -0.04 3.95 4.00 1ivzA12 SER 122 HB3 0.09 -0.05 0.07 -0.04 3.93 4.00 1ivzA12 VAL 123 H 0.20 0.20 -0.54 -0.55 8.24 7.56 1ivzA12 VAL 123 HA 0.39 0.11 0.61 -0.75 4.13 4.48 1ivzA12 VAL 123 HB 0.15 0.09 0.08 -0.04 2.12 2.40 1ivzA12 VAL 123 HG13 0.20 -0.04 -0.04 -0.04 0.97 1.05 1ivzA12 VAL 123 HG23 0.13 -0.02 0.11 -0.04 0.95 1.13 1ivzA12 PHE 124 H 0.41 0.44 0.31 -0.55 8.34 8.95 1ivzA12 PHE 124 HA 0.13 -0.03 0.51 -0.75 4.62 4.48 1ivzA12 PHE 124 HB2 0.11 0.27 -0.26 -0.04 3.15 3.23 1ivzA12 PHE 124 HB3 0.10 -0.05 0.00 -0.04 3.06 3.06 1ivzA12 PHE 124 HD2 0.03 0.05 -0.30 -0.04 7.28 7.02 1ivzA12 PHE 124 HE2 -0.01 -0.05 -0.12 -0.04 7.38 7.16 1ivzA12 PHE 124 HZ -0.03 -0.05 -0.04 -0.04 7.32 7.17 1ivzA12 VAL 125 H -0.34 0.17 0.12 -0.55 8.24 7.64 1ivzA12 VAL 125 HA 0.21 0.53 1.09 -0.75 4.13 5.21 1ivzA12 VAL 125 HB 0.13 -0.03 -0.10 -0.04 2.12 2.09 1ivzA12 VAL 125 HG13 -0.11 -0.04 0.02 -0.04 0.97 0.79 1ivzA12 VAL 125 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 1ivzA12 ASP 126 H 0.23 0.44 0.19 -0.55 8.40 8.71 1ivzA12 ASP 126 HA 0.13 0.14 0.88 -0.75 4.63 5.03 1ivzA12 ASP 126 HB2 0.44 0.03 -0.14 -0.04 2.71 3.00 1ivzA12 ASP 126 HB3 0.18 0.10 -0.07 -0.04 2.70 2.87 1ivzA12 SER 127 H 0.15 0.14 0.14 -0.55 8.46 8.34 1ivzA12 SER 127 HA 0.05 0.04 0.55 -0.75 4.49 4.37 1ivzA12 SER 127 HB2 -0.04 -0.04 0.08 -0.04 3.95 3.91 1ivzA12 SER 127 HB3 0.08 0.00 0.15 -0.04 3.93 4.12 1ivzA12 GLY 128 H -0.07 0.33 0.53 -0.55 8.43 8.67 1ivzA12 GLY 128 HA2 0.02 0.03 0.48 -0.51 4.01 4.04 1ivzA12 GLY 128 HA3 0.01 0.13 0.43 -0.51 4.01 4.07 1ivzA12 PRO 129 HA -0.10 0.11 0.44 -0.51 4.44 4.38 1ivzA12 PRO 129 HB2 -0.10 0.03 -0.04 -0.04 2.28 2.13 1ivzA12 PRO 129 HB3 -0.14 0.12 0.12 -0.04 2.02 2.08 1ivzA12 PRO 129 HG2 -0.15 -0.09 0.11 -0.04 2.03 1.86 1ivzA12 PRO 129 HG3 -0.15 0.03 0.15 -0.04 2.03 2.01 1ivzA12 PRO 129 HD2 -0.18 -0.06 0.27 -0.04 3.68 3.67 1ivzA12 PRO 129 HD3 -0.09 0.10 0.35 -0.04 3.65 3.96 1ivzA12 SER 130 H -0.08 0.09 -0.14 -0.55 8.46 7.79 1ivzA12 SER 130 HA -0.03 -0.02 0.33 -0.75 4.49 4.01 1ivzA12 SER 130 HB2 -0.02 0.18 -0.32 -0.04 3.95 3.75 1ivzA12 SER 130 HB3 -0.03 0.16 0.22 -0.04 3.93 4.24 1ivzA12 SER 131 H -0.04 0.90 0.14 -0.55 8.46 8.91 1ivzA12 SER 131 HA -0.04 0.10 0.37 -0.75 4.49 4.17 1ivzA12 SER 131 HB2 -0.05 0.05 -0.34 -0.04 3.95 3.57 1ivzA12 SER 131 HB3 -0.04 -0.03 0.27 -0.04 3.93 4.09 1ivzA12 GLY 132 H -0.03 0.85 0.13 -0.55 8.43 8.84 1ivzA12 GLY 132 HA2 -0.02 0.03 0.16 -0.51 4.01 3.67 1ivzA12 GLY 132 HA3 -0.02 0.11 0.27 -0.51 4.01 3.86