============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 1 0.900 -22.068 68.786 134.235 -99.200 -91.000 PHE 3 1.000 -20.983 72.961 125.931 -99.200 -91.000 TYR 10 0.840 -3.055 80.155 118.327 -99.200 -91.000 PHE 30 1.000 -1.627 89.156 118.508 -99.200 -91.000 PHE 61 1.000 -17.469 82.700 126.714 -99.200 -91.000 PHE 66 1.000 -29.026 82.892 126.065 -99.200 -91.000 PHE 82 1.000 -25.116 80.811 128.966 -99.200 -91.000 PHE 90 1.000 -29.246 83.403 121.032 -99.200 -91.000 TRP 93 1.040 -19.796 89.885 121.728 -99.200 -91.000 TRP6 93 1.020 -19.258 92.174 121.960 -99.200 -91.000 HIS 97 0.900 -8.158 91.927 123.416 -99.200 -91.000 HIS 102 0.900 -10.818 86.727 121.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibzA1 HIS 2 HA -0.15 -0.11 0.24 -0.75 4.63 3.85 1ibzA1 HIS 2 HB2 -0.11 -0.03 0.08 -0.04 3.26 3.16 1ibzA1 HIS 2 HB3 -0.14 -0.00 0.14 -0.04 3.20 3.15 1ibzA1 HIS 2 HD2 -0.08 0.01 0.03 -0.04 6.97 6.88 1ibzA1 HIS 2 HE1 -0.05 -0.02 -0.06 -0.04 7.75 7.58 1ibzA1 ASN 3 H -0.25 -0.07 0.16 -0.55 8.53 7.82 1ibzA1 ASN 3 HA -0.18 0.12 0.49 -0.75 4.76 4.43 1ibzA1 ASN 3 HB2 -0.35 -0.10 -0.02 -0.04 2.88 2.36 1ibzA1 ASN 3 HB3 -0.74 0.12 -0.37 -0.04 2.79 1.77 1ibzA1 ASN 3 HD21 -0.11 -0.05 -0.03 -0.04 7.03 6.80 1ibzA1 ASN 3 HD22 -0.24 -0.01 -0.01 -0.04 7.74 7.44 1ibzA1 PHE 4 H 0.09 0.48 0.47 -0.55 8.34 8.83 1ibzA1 PHE 4 HA -0.03 0.19 0.74 -0.75 4.62 4.77 1ibzA1 PHE 4 HB2 -0.01 -0.08 0.08 -0.04 3.15 3.10 1ibzA1 PHE 4 HB3 0.01 0.01 0.01 -0.04 3.06 3.06 1ibzA1 PHE 4 HD2 -0.01 -0.01 -0.01 -0.04 7.28 7.21 1ibzA1 PHE 4 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.28 1ibzA1 PHE 4 HZ 0.01 0.13 -0.04 -0.04 7.32 7.38 1ibzA1 ASN 5 H 0.18 0.23 0.11 -0.55 8.53 8.51 1ibzA1 ASN 5 HA 0.03 0.24 0.99 -0.75 4.76 5.26 1ibzA1 ASN 5 HB2 0.05 -0.02 0.18 -0.04 2.88 3.04 1ibzA1 ASN 5 HB3 0.03 0.01 0.03 -0.04 2.79 2.82 1ibzA1 ASN 5 HD21 -0.03 0.03 -0.11 -0.04 7.03 6.87 1ibzA1 ASN 5 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.61 1ibzA1 VAL 6 H 0.01 0.54 0.12 -0.55 8.24 8.36 1ibzA1 VAL 6 HA 0.07 0.35 0.91 -0.75 4.13 4.71 1ibzA1 VAL 6 HB -0.00 -0.07 -0.06 -0.04 2.12 1.94 1ibzA1 VAL 6 HG13 0.18 -0.01 -0.33 -0.04 0.97 0.76 1ibzA1 VAL 6 HG23 0.12 0.00 -0.28 -0.04 0.95 0.75 1ibzA1 VAL 7 H 0.06 0.76 0.27 -0.55 8.24 8.78 1ibzA1 VAL 7 HA 0.02 0.25 1.10 -0.75 4.13 4.75 1ibzA1 VAL 7 HB 0.04 0.02 0.18 -0.04 2.12 2.32 1ibzA1 VAL 7 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1ibzA1 VAL 7 HG23 0.02 0.00 -0.10 -0.04 0.95 0.83 1ibzA1 ILE 8 H 0.03 0.65 0.34 -0.55 8.25 8.72 1ibzA1 ILE 8 HA 0.06 0.33 0.86 -0.75 4.18 4.68 1ibzA1 ILE 8 HB 0.04 -0.12 0.21 -0.04 1.89 1.98 1ibzA1 ILE 8 HG12 0.20 0.03 -0.20 -0.04 1.49 1.48 1ibzA1 ILE 8 HG13 0.10 0.03 -0.21 -0.04 1.21 1.09 1ibzA1 ILE 8 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.64 1ibzA1 ILE 8 HD13 0.20 -0.01 -0.21 -0.04 0.88 0.82 1ibzA1 ASN 9 H -0.00 0.71 0.34 -0.55 8.53 9.03 1ibzA1 ASN 9 HA -0.16 0.13 0.96 -0.75 4.76 4.95 1ibzA1 ASN 9 HB2 0.01 -0.00 0.04 -0.04 2.88 2.89 1ibzA1 ASN 9 HB3 -0.53 0.09 -0.04 -0.04 2.79 2.27 1ibzA1 ASN 9 HD21 -0.04 -0.01 -0.08 -0.04 7.03 6.86 1ibzA1 ASN 9 HD22 -0.14 0.04 0.01 -0.04 7.74 7.61 1ibzA1 ALA 10 H -0.31 0.21 0.13 -0.55 8.40 7.89 1ibzA1 ALA 10 HA -0.31 0.21 0.96 -0.75 4.34 4.44 1ibzA1 ALA 10 HB3 -0.17 -0.00 0.08 -0.04 1.41 1.28 1ibzA1 TYR 11 H -0.39 0.77 0.37 -0.55 8.29 8.49 1ibzA1 TYR 11 HA -0.12 0.14 0.91 -0.75 4.56 4.73 1ibzA1 TYR 11 HB2 -0.18 -0.02 0.14 -0.04 3.06 2.95 1ibzA1 TYR 11 HB3 -0.09 -0.01 -0.02 -0.04 2.98 2.81 1ibzA1 TYR 11 HD2 -0.09 0.02 -0.13 -0.04 7.15 6.91 1ibzA1 TYR 11 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 1ibzA1 ASP 12 H 0.03 0.23 0.06 -0.55 8.40 8.17 1ibzA1 ASP 12 HA 0.30 0.14 0.91 -0.75 4.63 5.22 1ibzA1 ASP 12 HB2 0.33 -0.02 0.02 -0.04 2.71 3.00 1ibzA1 ASP 12 HB3 0.13 0.01 0.22 -0.04 2.70 3.01 1ibzA1 THR 13 H 0.10 0.70 0.20 -0.55 8.28 8.73 1ibzA1 THR 13 HA 0.06 0.14 0.93 -0.75 4.39 4.77 1ibzA1 THR 13 HB 0.04 0.07 0.15 -0.04 4.32 4.53 1ibzA1 THR 13 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 1ibzA1 THR 14 H 0.04 0.25 0.11 -0.55 8.28 8.14 1ibzA1 THR 14 HA 0.03 0.26 0.95 -0.75 4.39 4.87 1ibzA1 THR 14 HB 0.03 -0.01 0.13 -0.04 4.32 4.42 1ibzA1 THR 14 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.12 1ibzA1 ILE 15 H 0.02 0.76 0.09 -0.55 8.25 8.57 1ibzA1 ILE 15 HA 0.01 0.23 0.95 -0.75 4.18 4.61 1ibzA1 ILE 15 HB 0.01 -0.04 0.06 -0.04 1.89 1.88 1ibzA1 ILE 15 HG12 0.01 0.10 -0.15 -0.04 1.49 1.41 1ibzA1 ILE 15 HG13 0.02 -0.11 -0.45 -0.04 1.21 0.62 1ibzA1 ILE 15 HG23 0.01 -0.03 -0.26 -0.04 0.93 0.61 1ibzA1 ILE 15 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 1ibzA1 PRO 16 HA 0.01 -0.00 0.45 -0.51 4.44 4.39 1ibzA1 PRO 16 HB2 0.01 0.03 0.09 -0.04 2.28 2.37 1ibzA1 PRO 16 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 1ibzA1 PRO 16 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1ibzA1 PRO 16 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 1ibzA1 PRO 16 HD2 0.01 0.11 0.18 -0.04 3.68 3.95 1ibzA1 PRO 16 HD3 0.01 0.29 -0.11 -0.04 3.65 3.80 1ibzA1 GLU 17 H 0.01 0.20 -0.20 -0.55 8.60 8.07 1ibzA1 GLU 17 HA 0.01 0.21 0.86 -0.75 4.29 4.61 1ibzA1 GLU 17 HB2 0.00 0.02 -0.14 -0.04 2.09 1.94 1ibzA1 GLU 17 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 1ibzA1 GLU 17 HG2 0.00 -0.02 -0.40 -0.04 2.34 1.88 1ibzA1 GLU 17 HG3 0.00 0.05 -0.08 -0.04 2.34 2.27 1ibzA1 LEU 18 H 0.00 0.91 0.33 -0.55 8.37 9.07 1ibzA1 LEU 18 HA 0.00 0.09 0.80 -0.75 4.35 4.50 1ibzA1 LEU 18 HB2 0.00 0.00 0.03 -0.04 1.64 1.64 1ibzA1 LEU 18 HB3 0.00 -0.01 0.22 -0.04 1.64 1.81 1ibzA1 LEU 18 HG 0.00 -0.00 -0.29 -0.04 1.64 1.31 1ibzA1 LEU 18 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1ibzA1 LEU 18 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 1ibzA1 ASN 19 H 0.00 0.22 0.12 -0.55 8.53 8.33 1ibzA1 ASN 19 HA 0.00 0.45 0.98 -0.75 4.76 5.44 1ibzA1 ASN 19 HB2 0.00 -0.00 -0.06 -0.04 2.88 2.78 1ibzA1 ASN 19 HB3 0.00 -0.05 0.04 -0.04 2.79 2.74 1ibzA1 ASN 19 HD21 0.00 0.00 -0.15 -0.04 7.03 6.84 1ibzA1 ASN 19 HD22 0.00 -0.08 -0.14 -0.04 7.74 7.47 1ibzA1 VAL 20 H 0.00 0.60 0.18 -0.55 8.24 8.47 1ibzA1 VAL 20 HA 0.00 0.12 0.82 -0.75 4.13 4.32 1ibzA1 VAL 20 HB 0.00 0.01 0.01 -0.04 2.12 2.10 1ibzA1 VAL 20 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.69 1ibzA1 VAL 20 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.85 1ibzA1 GLU 21 H 0.00 0.19 0.14 -0.55 8.60 8.38 1ibzA1 GLU 21 HA 0.00 0.05 0.34 -0.75 4.29 3.92 1ibzA1 GLU 21 HB2 0.00 0.12 -0.01 -0.04 2.09 2.15 1ibzA1 GLU 21 HB3 0.00 0.03 0.18 -0.04 1.99 2.16 1ibzA1 GLU 21 HG2 0.00 0.02 0.05 -0.04 2.34 2.38 1ibzA1 GLU 21 HG3 0.00 -0.10 -0.15 -0.04 2.34 2.05 1ibzA1 GLY 22 H 0.00 0.03 -0.36 -0.55 8.43 7.56 1ibzA1 GLY 22 HA2 0.00 -0.02 0.23 -0.51 4.01 3.72 1ibzA1 GLY 22 HA3 0.00 0.13 0.50 -0.51 4.01 4.13 1ibzA1 VAL 23 H 0.00 0.57 -0.27 -0.55 8.24 7.99 1ibzA1 VAL 23 HA 0.00 0.15 0.85 -0.75 4.13 4.38 1ibzA1 VAL 23 HB -0.00 0.03 0.07 -0.04 2.12 2.18 1ibzA1 VAL 23 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 1ibzA1 VAL 23 HG23 -0.00 0.03 -0.08 -0.04 0.95 0.86 1ibzA1 THR 24 H 0.00 0.20 0.16 -0.55 8.28 8.10 1ibzA1 THR 24 HA 0.00 0.47 1.17 -0.75 4.39 5.28 1ibzA1 THR 24 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 1ibzA1 THR 24 HG23 0.00 -0.01 -0.17 -0.04 1.22 1.01 1ibzA1 VAL 25 H 0.00 0.58 0.32 -0.55 8.24 8.59 1ibzA1 VAL 25 HA 0.00 0.16 0.91 -0.75 4.13 4.45 1ibzA1 VAL 25 HB 0.00 -0.06 0.07 -0.04 2.12 2.09 1ibzA1 VAL 25 HG13 0.00 0.02 -0.09 -0.04 0.97 0.87 1ibzA1 VAL 25 HG23 0.00 0.00 -0.20 -0.04 0.95 0.71 1ibzA1 LYS 26 H 0.00 0.18 0.16 -0.55 8.42 8.20 1ibzA1 LYS 26 HA 0.01 0.24 1.22 -0.75 4.32 5.03 1ibzA1 LYS 26 HB2 0.00 0.07 0.20 -0.04 1.87 2.09 1ibzA1 LYS 26 HB3 0.00 -0.04 -0.04 -0.04 1.79 1.67 1ibzA1 LYS 26 HG2 0.00 -0.04 0.07 -0.04 1.46 1.44 1ibzA1 LYS 26 HG3 0.00 0.05 -0.17 -0.04 1.46 1.30 1ibzA1 LYS 26 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1ibzA1 LYS 26 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1ibzA1 LYS 26 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1ibzA1 LYS 26 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1ibzA1 ASN 27 H 0.01 0.66 0.35 -0.55 8.53 9.00 1ibzA1 ASN 27 HA 0.01 -0.01 0.35 -0.75 4.76 4.36 1ibzA1 ASN 27 HB2 0.01 0.11 0.06 -0.04 2.88 3.02 1ibzA1 ASN 27 HB3 0.01 -0.02 0.15 -0.04 2.79 2.88 1ibzA1 ASN 27 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 1ibzA1 ASN 27 HD22 0.01 0.01 0.11 -0.04 7.74 7.82 1ibzA1 ILE 28 H 0.01 0.51 -0.08 -0.55 8.25 8.15 1ibzA1 ILE 28 HA 0.01 0.17 0.68 -0.75 4.18 4.28 1ibzA1 ILE 28 HB 0.01 -0.05 0.10 -0.04 1.89 1.91 1ibzA1 ILE 28 HG12 0.01 0.05 -0.17 -0.04 1.49 1.33 1ibzA1 ILE 28 HG13 0.01 0.00 -0.38 -0.04 1.21 0.79 1ibzA1 ILE 28 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 1ibzA1 ILE 28 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 1ibzA1 ARG 29 H 0.02 0.31 0.13 -0.55 8.46 8.37 1ibzA1 ARG 29 HA 0.04 0.26 0.77 -0.75 4.34 4.65 1ibzA1 ARG 29 HB2 0.02 -0.01 -0.29 -0.04 1.90 1.58 1ibzA1 ARG 29 HB3 0.03 -0.01 0.05 -0.04 1.80 1.83 1ibzA1 ARG 29 HG2 0.04 0.04 0.08 -0.04 1.67 1.79 1ibzA1 ARG 29 HG3 0.03 -0.04 -0.05 -0.04 1.67 1.57 1ibzA1 ARG 29 HD2 0.05 -0.03 -0.17 -0.04 3.22 3.02 1ibzA1 ARG 29 HD3 0.08 0.08 -0.36 -0.04 3.22 2.98 1ibzA1 ALA 30 H 0.06 0.73 0.25 -0.55 8.40 8.90 1ibzA1 ALA 30 HA 0.07 0.10 0.72 -0.75 4.34 4.48 1ibzA1 ALA 30 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 1ibzA1 PHE 31 H 0.17 0.26 0.19 -0.55 8.34 8.41 1ibzA1 PHE 31 HA 0.04 0.38 1.19 -0.75 4.62 5.47 1ibzA1 PHE 31 HB2 0.01 -0.04 0.04 -0.04 3.15 3.12 1ibzA1 PHE 31 HB3 0.01 -0.02 0.18 -0.04 3.06 3.18 1ibzA1 PHE 31 HD2 -0.00 -0.05 -0.06 -0.04 7.28 7.12 1ibzA1 PHE 31 HE2 -0.06 -0.03 -0.13 -0.04 7.38 7.11 1ibzA1 PHE 31 HZ -0.07 -0.03 -0.10 -0.04 7.32 7.08 1ibzA1 ASN 32 H -0.45 0.53 0.38 -0.55 8.53 8.45 1ibzA1 ASN 32 HA -0.08 0.20 0.88 -0.75 4.76 5.01 1ibzA1 ASN 32 HB2 -0.04 -0.10 -0.04 -0.04 2.88 2.66 1ibzA1 ASN 32 HB3 -0.01 0.09 0.11 -0.04 2.79 2.94 1ibzA1 ASN 32 HD21 0.02 -0.01 -0.13 -0.04 7.03 6.86 1ibzA1 ASN 32 HD22 -0.02 -0.05 -0.31 -0.04 7.74 7.31 1ibzA1 VAL 33 H -0.04 0.66 0.32 -0.55 8.24 8.62 1ibzA1 VAL 33 HA -0.18 0.27 1.04 -0.75 4.13 4.50 1ibzA1 VAL 33 HB -0.37 -0.08 0.08 -0.04 2.12 1.72 1ibzA1 VAL 33 HG13 -0.63 -0.01 -0.26 -0.04 0.97 0.03 1ibzA1 VAL 33 HG23 -0.13 -0.02 -0.18 -0.04 0.95 0.58 1ibzA1 LEU 34 H 0.02 0.70 0.31 -0.55 8.37 8.86 1ibzA1 LEU 34 HA 0.10 0.23 1.09 -0.75 4.35 5.02 1ibzA1 LEU 34 HB2 0.22 -0.01 0.04 -0.04 1.64 1.85 1ibzA1 LEU 34 HB3 0.09 0.07 -0.15 -0.04 1.64 1.61 1ibzA1 LEU 34 HG 0.03 0.04 -0.02 -0.04 1.64 1.64 1ibzA1 LEU 34 HD13 0.03 0.03 -0.27 -0.04 0.93 0.68 1ibzA1 LEU 34 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.60 1ibzA1 ASN 35 H 0.15 0.26 0.12 -0.55 8.53 8.52 1ibzA1 ASN 35 HA 0.15 0.09 0.55 -0.75 4.76 4.79 1ibzA1 ASN 35 HB2 0.14 0.00 0.06 -0.04 2.88 3.05 1ibzA1 ASN 35 HB3 0.17 0.14 -0.18 -0.04 2.79 2.87 1ibzA1 ASN 35 HD21 0.19 -0.03 -0.15 -0.04 7.03 7.01 1ibzA1 ASN 35 HD22 0.19 0.02 -0.11 -0.04 7.74 7.80 1ibzA1 GLU 36 H 0.09 0.58 0.17 -0.55 8.60 8.89 1ibzA1 GLU 36 HA 0.07 0.01 0.88 -0.75 4.29 4.49 1ibzA1 GLU 36 HB2 0.07 0.05 0.21 -0.04 2.09 2.38 1ibzA1 GLU 36 HB3 0.06 -0.02 0.05 -0.04 1.99 2.03 1ibzA1 GLU 36 HG2 0.06 -0.02 -0.11 -0.04 2.34 2.24 1ibzA1 GLU 36 HG3 0.10 -0.02 -0.57 -0.04 2.34 1.81 1ibzA1 PRO 37 HA 0.05 0.05 0.43 -0.51 4.44 4.46 1ibzA1 PRO 37 HB2 0.04 -0.02 0.09 -0.04 2.28 2.35 1ibzA1 PRO 37 HB3 0.05 0.02 0.15 -0.04 2.02 2.20 1ibzA1 PRO 37 HG2 0.05 0.01 -0.04 -0.04 2.03 2.01 1ibzA1 PRO 37 HG3 0.09 0.03 0.11 -0.04 2.03 2.22 1ibzA1 PRO 37 HD2 0.08 0.23 0.50 -0.04 3.68 4.45 1ibzA1 PRO 37 HD3 0.07 0.10 0.31 -0.04 3.65 4.09 1ibzA1 GLU 38 H 0.04 0.08 0.18 -0.55 8.60 8.36 1ibzA1 GLU 38 HA 0.07 0.14 0.56 -0.75 4.29 4.31 1ibzA1 GLU 38 HB2 0.03 -0.07 0.17 -0.04 2.09 2.17 1ibzA1 GLU 38 HB3 0.04 -0.03 0.12 -0.04 1.99 2.08 1ibzA1 GLU 38 HG2 0.07 0.01 0.07 -0.04 2.34 2.45 1ibzA1 GLU 38 HG3 0.05 0.10 0.14 -0.04 2.34 2.60 1ibzA1 THR 39 H 0.02 0.05 0.03 -0.55 8.28 7.83 1ibzA1 THR 39 HA 0.00 0.28 1.18 -0.75 4.39 5.10 1ibzA1 THR 39 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 1ibzA1 THR 39 HG23 0.00 0.00 -0.14 -0.04 1.22 1.04 1ibzA1 LEU 40 H -0.04 0.79 0.41 -0.55 8.37 8.98 1ibzA1 LEU 40 HA -0.28 0.15 0.87 -0.75 4.35 4.34 1ibzA1 LEU 40 HB2 -0.16 -0.06 0.11 -0.04 1.64 1.49 1ibzA1 LEU 40 HB3 -0.79 0.02 -0.04 -0.04 1.64 0.78 1ibzA1 LEU 40 HG -0.08 0.03 -0.36 -0.04 1.64 1.19 1ibzA1 LEU 40 HD13 -0.19 -0.01 -0.17 -0.04 0.93 0.52 1ibzA1 LEU 40 HD23 -0.37 0.10 -0.22 -0.04 0.89 0.35 1ibzA1 VAL 41 H -0.04 0.25 0.14 -0.55 8.24 8.03 1ibzA1 VAL 41 HA 0.04 0.23 1.16 -0.75 4.13 4.80 1ibzA1 VAL 41 HB 0.07 -0.00 0.14 -0.04 2.12 2.28 1ibzA1 VAL 41 HG13 0.05 0.00 -0.07 -0.04 0.97 0.92 1ibzA1 VAL 41 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 1ibzA1 VAL 42 H 0.08 0.81 0.41 -0.55 8.24 8.99 1ibzA1 VAL 42 HA 0.13 0.20 0.88 -0.75 4.13 4.59 1ibzA1 VAL 42 HB 0.07 -0.03 0.13 -0.04 2.12 2.24 1ibzA1 VAL 42 HG13 0.20 -0.00 -0.28 -0.04 0.97 0.85 1ibzA1 VAL 42 HG23 0.03 0.01 -0.22 -0.04 0.95 0.74 1ibzA1 LYS 43 H 0.05 0.16 0.18 -0.55 8.42 8.26 1ibzA1 LYS 43 HA 0.06 0.28 0.95 -0.75 4.32 4.85 1ibzA1 LYS 43 HB2 0.04 -0.04 0.04 -0.04 1.87 1.87 1ibzA1 LYS 43 HB3 0.03 0.00 0.02 -0.04 1.79 1.80 1ibzA1 LYS 43 HG2 0.03 -0.02 0.08 -0.04 1.46 1.51 1ibzA1 LYS 43 HG3 0.04 0.14 0.02 -0.04 1.46 1.62 1ibzA1 LYS 43 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.63 1ibzA1 LYS 43 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1ibzA1 LYS 43 HE2 0.02 -0.07 -0.00 -0.04 2.99 2.90 1ibzA1 LYS 43 HE3 0.02 0.10 -0.03 -0.04 2.99 3.04 1ibzA1 LYS 44 H 0.06 0.55 0.23 -0.55 8.42 8.71 1ibzA1 LYS 44 HA 0.08 0.14 0.34 -0.75 4.32 4.13 1ibzA1 LYS 44 HB2 0.09 -0.01 -0.14 -0.04 1.87 1.77 1ibzA1 LYS 44 HB3 0.06 -0.08 0.05 -0.04 1.79 1.78 1ibzA1 LYS 44 HG2 0.07 0.05 -0.24 -0.04 1.46 1.29 1ibzA1 LYS 44 HG3 0.11 -0.02 -0.32 -0.04 1.46 1.20 1ibzA1 LYS 44 HD2 0.09 -0.10 -0.10 -0.04 1.69 1.54 1ibzA1 LYS 44 HD3 0.06 -0.03 -0.07 -0.04 1.68 1.60 1ibzA1 LYS 44 HE2 0.07 0.02 -0.07 -0.04 2.99 2.97 1ibzA1 LYS 44 HE3 0.10 0.16 -0.17 -0.04 2.99 3.05 1ibzA1 GLY 45 H 0.04 0.91 0.29 -0.55 8.43 9.13 1ibzA1 GLY 45 HA2 0.03 -0.05 0.22 -0.51 4.01 3.69 1ibzA1 GLY 45 HA3 0.02 0.10 0.55 -0.51 4.01 4.17 1ibzA1 ASP 46 H -0.01 0.48 -0.26 -0.55 8.40 8.06 1ibzA1 ASP 46 HA -0.03 0.06 0.48 -0.75 4.63 4.39 1ibzA1 ASP 46 HB2 -0.02 0.08 0.14 -0.04 2.71 2.86 1ibzA1 ASP 46 HB3 -0.03 0.09 -0.07 -0.04 2.70 2.65 1ibzA1 ALA 47 H -0.05 0.16 0.20 -0.55 8.40 8.16 1ibzA1 ALA 47 HA -0.13 0.06 0.65 -0.75 4.34 4.17 1ibzA1 ALA 47 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 1ibzA1 VAL 48 H -0.41 0.91 0.43 -0.55 8.24 8.61 1ibzA1 VAL 48 HA -0.14 0.19 0.97 -0.75 4.13 4.40 1ibzA1 VAL 48 HB -1.56 -0.02 0.04 -0.04 2.12 0.54 1ibzA1 VAL 48 HG13 -0.06 -0.00 -0.21 -0.04 0.97 0.65 1ibzA1 VAL 48 HG23 -0.33 0.03 -0.20 -0.04 0.95 0.41 1ibzA1 LYS 49 H -0.05 0.21 0.19 -0.55 8.42 8.22 1ibzA1 LYS 49 HA -0.05 0.31 1.02 -0.75 4.32 4.84 1ibzA1 LYS 49 HB2 -0.08 0.05 -0.09 -0.04 1.87 1.71 1ibzA1 LYS 49 HB3 -0.14 -0.19 0.19 -0.04 1.79 1.61 1ibzA1 LYS 49 HG2 -0.13 -0.02 -0.11 -0.04 1.46 1.15 1ibzA1 LYS 49 HG3 -0.06 0.06 -0.15 -0.04 1.46 1.27 1ibzA1 LYS 49 HD2 -0.05 -0.01 -0.11 -0.04 1.69 1.48 1ibzA1 LYS 49 HD3 -0.04 0.01 -0.10 -0.04 1.68 1.51 1ibzA1 LYS 49 HE2 -0.07 -0.01 -0.08 -0.04 2.99 2.79 1ibzA1 LYS 49 HE3 -0.15 0.02 -0.08 -0.04 2.99 2.74 1ibzA1 VAL 50 H 0.01 1.02 0.31 -0.55 8.24 9.03 1ibzA1 VAL 50 HA 0.09 0.09 1.08 -0.75 4.13 4.64 1ibzA1 VAL 50 HB -0.10 -0.03 0.09 -0.04 2.12 2.04 1ibzA1 VAL 50 HG13 -0.05 0.00 -0.30 -0.04 0.97 0.58 1ibzA1 VAL 50 HG23 0.21 0.01 -0.26 -0.04 0.95 0.86 1ibzA1 VAL 51 H -0.01 0.69 0.19 -0.55 8.24 8.56 1ibzA1 VAL 51 HA -0.07 0.05 0.66 -0.75 4.13 4.02 1ibzA1 VAL 51 HB -0.03 0.09 0.26 -0.04 2.12 2.40 1ibzA1 VAL 51 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.69 1ibzA1 VAL 51 HG23 -0.06 -0.01 -0.04 -0.04 0.95 0.79 1ibzA1 VAL 52 H -0.13 0.72 0.35 -0.55 8.24 8.64 1ibzA1 VAL 52 HA -0.10 0.31 0.94 -0.75 4.13 4.53 1ibzA1 VAL 52 HB -0.20 0.00 0.19 -0.04 2.12 2.08 1ibzA1 VAL 52 HG13 -0.07 -0.02 -0.28 -0.04 0.97 0.56 1ibzA1 VAL 52 HG23 -0.67 0.02 -0.14 -0.04 0.95 0.11 1ibzA1 GLU 53 H -0.02 0.68 0.35 -0.55 8.60 9.06 1ibzA1 GLU 53 HA -0.02 0.14 0.85 -0.75 4.29 4.51 1ibzA1 GLU 53 HB2 -0.00 -0.02 0.16 -0.04 2.09 2.18 1ibzA1 GLU 53 HB3 -0.01 0.02 -0.07 -0.04 1.99 1.90 1ibzA1 GLU 53 HG2 -0.02 -0.01 -0.13 -0.04 2.34 2.15 1ibzA1 GLU 53 HG3 -0.02 0.01 -0.22 -0.04 2.34 2.07 1ibzA1 ASN 54 H -0.01 0.78 0.25 -0.55 8.53 9.00 1ibzA1 ASN 54 HA 0.01 0.04 0.96 -0.75 4.76 5.01 1ibzA1 ASN 54 HB2 0.01 -0.05 -0.00 -0.04 2.88 2.80 1ibzA1 ASN 54 HB3 0.00 0.14 0.21 -0.04 2.79 3.10 1ibzA1 ASN 54 HD21 0.04 0.33 -0.07 -0.04 7.03 7.29 1ibzA1 ASN 54 HD22 0.02 0.22 -0.60 -0.04 7.74 7.34 1ibzA1 LYS 55 H -0.02 0.60 0.33 -0.55 8.42 8.77 1ibzA1 LYS 55 HA -0.02 0.13 0.71 -0.75 4.32 4.38 1ibzA1 LYS 55 HB2 -0.06 0.10 0.12 -0.04 1.87 1.98 1ibzA1 LYS 55 HB3 -0.05 -0.04 0.17 -0.04 1.79 1.82 1ibzA1 LYS 55 HG2 -0.02 0.01 -0.14 -0.04 1.46 1.27 1ibzA1 LYS 55 HG3 -0.02 -0.02 -0.05 -0.04 1.46 1.32 1ibzA1 LYS 55 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1ibzA1 LYS 55 HD3 -0.02 0.05 -0.20 -0.04 1.68 1.47 1ibzA1 LYS 55 HE2 -0.01 -0.02 -0.13 -0.04 2.99 2.79 1ibzA1 LYS 55 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1ibzA1 SER 56 H -0.02 0.01 -0.16 -0.55 8.46 7.75 1ibzA1 SER 56 HA -0.06 0.05 0.58 -0.75 4.49 4.30 1ibzA1 SER 56 HB2 -0.04 -0.03 -0.08 -0.04 3.95 3.76 1ibzA1 SER 56 HB3 0.02 0.11 0.01 -0.04 3.93 4.03 1ibzA1 PRO 57 HA 0.00 0.13 0.46 -0.51 4.44 4.53 1ibzA1 PRO 57 HB2 0.01 0.01 0.09 -0.04 2.28 2.35 1ibzA1 PRO 57 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1ibzA1 PRO 57 HG2 0.04 0.02 -0.04 -0.04 2.03 2.00 1ibzA1 PRO 57 HG3 0.04 0.03 0.04 -0.04 2.03 2.10 1ibzA1 PRO 57 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 1ibzA1 PRO 57 HD3 -0.03 0.20 0.22 -0.04 3.65 4.00 1ibzA1 ILE 58 H 0.04 0.11 -0.56 -0.55 8.25 7.30 1ibzA1 ILE 58 HA 0.04 0.16 0.74 -0.75 4.18 4.36 1ibzA1 ILE 58 HB 0.08 -0.05 0.08 -0.04 1.89 1.96 1ibzA1 ILE 58 HG12 0.08 -0.11 -0.13 -0.04 1.49 1.29 1ibzA1 ILE 58 HG13 0.18 0.20 -0.40 -0.04 1.21 1.14 1ibzA1 ILE 58 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.67 1ibzA1 ILE 58 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.74 1ibzA1 SER 59 H 0.06 0.09 0.10 -0.55 8.46 8.17 1ibzA1 SER 59 HA 0.04 0.20 0.42 -0.75 4.49 4.40 1ibzA1 SER 59 HB2 0.04 -0.01 0.05 -0.04 3.95 3.99 1ibzA1 SER 59 HB3 0.01 0.02 -0.12 -0.04 3.93 3.80 1ibzA1 GLU 60 H 0.03 0.61 0.28 -0.55 8.60 8.98 1ibzA1 GLU 60 HA 0.02 0.13 0.88 -0.75 4.29 4.56 1ibzA1 GLU 60 HB2 0.08 0.02 0.03 -0.04 2.09 2.18 1ibzA1 GLU 60 HB3 0.19 0.03 -0.04 -0.04 1.99 2.13 1ibzA1 GLU 60 HG2 0.09 0.23 -0.27 -0.04 2.34 2.35 1ibzA1 GLU 60 HG3 0.06 -0.07 -0.11 -0.04 2.34 2.18 1ibzA1 GLY 61 H -0.07 0.12 0.16 -0.55 8.43 8.09 1ibzA1 GLY 61 HA2 -0.08 0.37 1.07 -0.51 4.01 4.86 1ibzA1 GLY 61 HA3 -0.21 -0.19 0.38 -0.51 4.01 3.47 1ibzA1 PHE 62 H -0.03 0.59 0.17 -0.55 8.34 8.51 1ibzA1 PHE 62 HA -0.17 0.17 0.67 -0.75 4.62 4.54 1ibzA1 PHE 62 HB2 -0.05 0.02 -0.27 -0.04 3.15 2.81 1ibzA1 PHE 62 HB3 -0.07 -0.06 0.02 -0.04 3.06 2.91 1ibzA1 PHE 62 HD2 -0.02 -0.02 -0.23 -0.04 7.28 6.96 1ibzA1 PHE 62 HE2 0.03 0.01 -0.20 -0.04 7.38 7.18 1ibzA1 PHE 62 HZ 0.04 0.00 -0.19 -0.04 7.32 7.14 1ibzA1 SER 63 H -0.61 0.58 0.26 -0.55 8.46 8.14 1ibzA1 SER 63 HA -0.22 0.29 0.93 -0.75 4.49 4.73 1ibzA1 SER 63 HB2 -1.55 -0.03 0.01 -0.04 3.95 2.35 1ibzA1 SER 63 HB3 -0.39 0.04 0.09 -0.04 3.93 3.63 1ibzA1 ILE 64 H -0.09 0.75 0.14 -0.55 8.25 8.49 1ibzA1 ILE 64 HA 0.10 0.35 0.77 -0.75 4.18 4.64 1ibzA1 ILE 64 HB -0.17 -0.07 0.08 -0.04 1.89 1.69 1ibzA1 ILE 64 HG12 -0.12 0.16 -0.09 -0.04 1.49 1.40 1ibzA1 ILE 64 HG13 -0.27 -0.09 -0.69 -0.04 1.21 0.12 1ibzA1 ILE 64 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.83 1ibzA1 ILE 64 HD13 -0.02 0.00 -0.18 -0.04 0.88 0.64 1ibzA1 ASP 65 H 0.25 0.24 0.04 -0.55 8.40 8.39 1ibzA1 ASP 65 HA 0.05 0.08 0.35 -0.75 4.63 4.35 1ibzA1 ASP 65 HB2 0.04 -0.04 0.13 -0.04 2.71 2.80 1ibzA1 ASP 65 HB3 0.03 0.06 0.01 -0.04 2.70 2.76 1ibzA1 ALA 66 H -0.14 0.09 -0.13 -0.55 8.40 7.68 1ibzA1 ALA 66 HA -0.34 0.07 0.31 -0.75 4.34 3.63 1ibzA1 ALA 66 HB3 -1.00 0.01 -0.00 -0.04 1.41 0.37 1ibzA1 PHE 67 H -0.25 0.28 -0.45 -0.55 8.34 7.36 1ibzA1 PHE 67 HA -0.13 0.25 0.98 -0.75 4.62 4.97 1ibzA1 PHE 67 HB2 -0.63 -0.02 -0.02 -0.04 3.15 2.45 1ibzA1 PHE 67 HB3 -0.18 0.01 0.11 -0.04 3.06 2.95 1ibzA1 PHE 67 HD2 -0.22 0.04 -0.05 -0.04 7.28 7.01 1ibzA1 PHE 67 HE2 -0.38 -0.10 -0.06 -0.04 7.38 6.79 1ibzA1 PHE 67 HZ -0.28 0.24 -0.07 -0.04 7.32 7.16 1ibzA1 GLY 68 H -0.10 0.61 -0.08 -0.55 8.43 8.33 1ibzA1 GLY 68 HA2 -0.03 0.01 0.28 -0.51 4.01 3.77 1ibzA1 GLY 68 HA3 -0.01 0.04 0.36 -0.51 4.01 3.88 1ibzA1 VAL 69 H -0.09 0.31 -0.33 -0.55 8.24 7.59 1ibzA1 VAL 69 HA -0.03 0.18 0.69 -0.75 4.13 4.22 1ibzA1 VAL 69 HB -0.15 -0.13 0.10 -0.04 2.12 1.90 1ibzA1 VAL 69 HG13 0.11 0.02 -0.21 -0.04 0.97 0.85 1ibzA1 VAL 69 HG23 -0.35 0.04 -0.17 -0.04 0.95 0.42 1ibzA1 GLN 70 H -0.03 0.35 0.05 -0.55 8.47 8.30 1ibzA1 GLN 70 HA -0.16 0.05 0.72 -0.75 4.36 4.22 1ibzA1 GLN 70 HB2 -0.07 -0.01 -0.15 -0.04 2.15 1.88 1ibzA1 GLN 70 HB3 -0.05 0.05 0.10 -0.04 2.02 2.08 1ibzA1 GLN 70 HG2 -0.07 0.00 -0.08 -0.04 2.40 2.20 1ibzA1 GLN 70 HG3 -0.15 0.00 -0.16 -0.04 2.39 2.04 1ibzA1 GLN 70 HE21 -0.02 0.00 -0.05 -0.04 6.97 6.86 1ibzA1 GLN 70 HE22 -0.05 0.01 -0.06 -0.04 7.69 7.55 1ibzA1 GLU 71 H -0.06 0.51 0.12 -0.55 8.60 8.63 1ibzA1 GLU 71 HA -0.03 0.21 0.99 -0.75 4.29 4.71 1ibzA1 GLU 71 HB2 0.05 -0.01 -0.07 -0.04 2.09 2.01 1ibzA1 GLU 71 HB3 0.04 -0.03 -0.07 -0.04 1.99 1.89 1ibzA1 GLU 71 HG2 -0.01 -0.00 -0.09 -0.04 2.34 2.20 1ibzA1 GLU 71 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.30 1ibzA1 VAL 72 H -0.02 0.28 0.16 -0.55 8.24 8.10 1ibzA1 VAL 72 HA -0.04 0.25 0.94 -0.75 4.13 4.52 1ibzA1 VAL 72 HB -0.03 -0.01 0.07 -0.04 2.12 2.11 1ibzA1 VAL 72 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.64 1ibzA1 VAL 72 HG23 -0.06 -0.01 -0.25 -0.04 0.95 0.59 1ibzA1 ILE 73 H 0.00 0.83 0.25 -0.55 8.25 8.78 1ibzA1 ILE 73 HA -0.01 0.14 0.88 -0.75 4.18 4.44 1ibzA1 ILE 73 HB 0.01 -0.06 0.06 -0.04 1.89 1.85 1ibzA1 ILE 73 HG12 0.02 0.00 -0.20 -0.04 1.49 1.27 1ibzA1 ILE 73 HG13 -0.01 0.01 -0.19 -0.04 1.21 0.98 1ibzA1 ILE 73 HG23 -0.02 0.05 -0.13 -0.04 0.93 0.79 1ibzA1 ILE 73 HD13 -0.05 0.02 -0.26 -0.04 0.88 0.54 1ibzA1 LYS 74 H -0.00 0.15 0.06 -0.55 8.42 8.07 1ibzA1 LYS 74 HA 0.01 -0.04 0.36 -0.75 4.32 3.89 1ibzA1 LYS 74 HB2 -0.00 0.00 0.02 -0.04 1.87 1.85 1ibzA1 LYS 74 HB3 0.00 0.08 0.01 -0.04 1.79 1.84 1ibzA1 LYS 74 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 1ibzA1 LYS 74 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 1ibzA1 LYS 74 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 1ibzA1 LYS 74 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.67 1ibzA1 LYS 74 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1ibzA1 LYS 74 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1ibzA1 ALA 75 H 0.01 -0.00 -0.04 -0.55 8.40 7.83 1ibzA1 ALA 75 HA 0.01 0.17 0.25 -0.75 4.34 4.01 1ibzA1 ALA 75 HB3 0.01 -0.05 -0.23 -0.04 1.41 1.10 1ibzA1 GLY 76 H -0.00 0.35 0.22 -0.55 8.43 8.45 1ibzA1 GLY 76 HA2 -0.01 0.08 0.45 -0.51 4.01 4.02 1ibzA1 GLY 76 HA3 -0.01 -0.04 0.42 -0.51 4.01 3.87 1ibzA1 GLU 77 H -0.00 0.45 -0.25 -0.55 8.60 8.26 1ibzA1 GLU 77 HA -0.01 0.19 0.95 -0.75 4.29 4.66 1ibzA1 GLU 77 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 1ibzA1 GLU 77 HB3 -0.01 0.03 -0.16 -0.04 1.99 1.82 1ibzA1 GLU 77 HG2 -0.01 0.14 -0.07 -0.04 2.34 2.36 1ibzA1 GLU 77 HG3 -0.01 0.03 -0.50 -0.04 2.34 1.81 1ibzA1 THR 78 H -0.02 0.20 0.19 -0.55 8.28 8.11 1ibzA1 THR 78 HA -0.03 0.34 1.13 -0.75 4.39 5.08 1ibzA1 THR 78 HB -0.02 -0.03 0.06 -0.04 4.32 4.29 1ibzA1 THR 78 HG23 -0.03 -0.01 -0.30 -0.04 1.22 0.84 1ibzA1 LYS 79 H -0.05 0.69 0.30 -0.55 8.42 8.80 1ibzA1 LYS 79 HA -0.03 0.14 0.94 -0.75 4.32 4.61 1ibzA1 LYS 79 HB2 -0.03 0.01 -0.13 -0.04 1.87 1.68 1ibzA1 LYS 79 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.71 1ibzA1 LYS 79 HG2 -0.05 0.01 -0.39 -0.04 1.46 1.00 1ibzA1 LYS 79 HG3 -0.03 0.01 0.04 -0.04 1.46 1.44 1ibzA1 LYS 79 HD2 -0.03 -0.06 -0.13 -0.04 1.69 1.43 1ibzA1 LYS 79 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 1ibzA1 LYS 79 HE2 -0.02 -0.00 0.04 -0.04 2.99 2.97 1ibzA1 LYS 79 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 1ibzA1 THR 80 H -0.03 0.18 0.14 -0.55 8.28 8.02 1ibzA1 THR 80 HA -0.06 0.19 0.87 -0.75 4.39 4.64 1ibzA1 THR 80 HB -0.03 -0.00 0.13 -0.04 4.32 4.38 1ibzA1 THR 80 HG23 -0.04 -0.01 -0.26 -0.04 1.22 0.88 1ibzA1 ILE 81 H -0.07 0.71 0.34 -0.55 8.25 8.68 1ibzA1 ILE 81 HA 0.02 0.15 0.86 -0.75 4.18 4.46 1ibzA1 ILE 81 HB -0.09 -0.01 0.12 -0.04 1.89 1.88 1ibzA1 ILE 81 HG12 -0.04 0.02 -0.16 -0.04 1.49 1.28 1ibzA1 ILE 81 HG13 -0.15 0.05 -0.23 -0.04 1.21 0.84 1ibzA1 ILE 81 HG23 0.19 -0.00 -0.16 -0.04 0.93 0.92 1ibzA1 ILE 81 HD13 -0.30 -0.01 -0.11 -0.04 0.88 0.42 1ibzA1 SER 82 H 0.10 0.27 0.20 -0.55 8.46 8.49 1ibzA1 SER 82 HA 0.01 0.34 1.01 -0.75 4.49 5.10 1ibzA1 SER 82 HB2 -0.03 0.04 0.05 -0.04 3.95 3.97 1ibzA1 SER 82 HB3 -0.01 -0.07 -0.08 -0.04 3.93 3.73 1ibzA1 PHE 83 H -0.34 0.64 0.39 -0.55 8.34 8.48 1ibzA1 PHE 83 HA -0.00 0.09 0.53 -0.75 4.62 4.48 1ibzA1 PHE 83 HB2 -0.00 0.03 0.09 -0.04 3.15 3.23 1ibzA1 PHE 83 HB3 0.02 0.15 -0.13 -0.04 3.06 3.07 1ibzA1 PHE 83 HD2 -0.24 0.03 -0.50 -0.04 7.28 6.53 1ibzA1 PHE 83 HE2 -0.38 -0.01 -0.25 -0.04 7.38 6.70 1ibzA1 PHE 83 HZ -0.07 -0.00 -0.19 -0.04 7.32 7.02 1ibzA1 THR 84 H 0.14 0.22 0.17 -0.55 8.28 8.26 1ibzA1 THR 84 HA -0.15 0.25 0.96 -0.75 4.39 4.69 1ibzA1 THR 84 HB 0.06 -0.03 0.12 -0.04 4.32 4.43 1ibzA1 THR 84 HG23 0.00 0.02 -0.31 -0.04 1.22 0.89 1ibzA1 ALA 85 H -0.20 0.68 0.12 -0.55 8.40 8.45 1ibzA1 ALA 85 HA -0.75 0.09 0.55 -0.75 4.34 3.48 1ibzA1 ALA 85 HB3 -0.16 0.03 0.05 -0.04 1.41 1.29 1ibzA1 ASP 86 H 0.27 0.44 0.05 -0.55 8.40 8.62 1ibzA1 ASP 86 HA 0.10 0.05 0.58 -0.75 4.63 4.61 1ibzA1 ASP 86 HB2 0.10 -0.00 0.15 -0.04 2.71 2.92 1ibzA1 ASP 86 HB3 0.10 -0.00 -0.00 -0.04 2.70 2.76 1ibzA1 LYS 87 H 0.41 0.15 -0.39 -0.55 8.42 8.03 1ibzA1 LYS 87 HA 0.17 0.14 0.82 -0.75 4.32 4.70 1ibzA1 LYS 87 HB2 0.03 -0.06 -0.03 -0.04 1.87 1.77 1ibzA1 LYS 87 HB3 0.21 0.10 -0.07 -0.04 1.79 1.99 1ibzA1 LYS 87 HG2 0.07 0.02 0.02 -0.04 1.46 1.53 1ibzA1 LYS 87 HG3 0.08 -0.00 -0.40 -0.04 1.46 1.10 1ibzA1 LYS 87 HD2 -0.07 -0.01 -0.03 -0.04 1.69 1.54 1ibzA1 LYS 87 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.57 1ibzA1 LYS 87 HE2 -0.13 -0.06 -0.06 -0.04 2.99 2.71 1ibzA1 LYS 87 HE3 -0.72 -0.09 -0.07 -0.04 2.99 2.07 1ibzA1 ALA 88 H 0.17 0.10 0.09 -0.55 8.40 8.22 1ibzA1 ALA 88 HA 0.24 0.19 0.59 -0.75 4.34 4.61 1ibzA1 ALA 88 HB3 0.10 -0.02 0.04 -0.04 1.41 1.49 1ibzA1 GLY 89 H 0.11 0.64 0.38 -0.55 8.43 9.01 1ibzA1 GLY 89 HA2 -0.12 -0.00 0.29 -0.51 4.01 3.66 1ibzA1 GLY 89 HA3 -0.34 0.17 0.79 -0.51 4.01 4.12 1ibzA1 ALA 90 H -0.60 0.25 0.16 -0.55 8.40 7.67 1ibzA1 ALA 90 HA -0.19 0.23 0.96 -0.75 4.34 4.59 1ibzA1 ALA 90 HB3 -0.15 0.00 0.03 -0.04 1.41 1.25 1ibzA1 PHE 91 H 0.09 0.74 0.31 -0.55 8.34 8.93 1ibzA1 PHE 91 HA -0.00 0.15 1.05 -0.75 4.62 5.06 1ibzA1 PHE 91 HB2 0.13 0.01 0.03 -0.04 3.15 3.28 1ibzA1 PHE 91 HB3 0.02 -0.10 0.05 -0.04 3.06 2.99 1ibzA1 PHE 91 HD2 0.09 0.06 -0.09 -0.04 7.28 7.29 1ibzA1 PHE 91 HE2 0.08 0.06 -0.20 -0.04 7.38 7.28 1ibzA1 PHE 91 HZ 0.06 0.15 -0.51 -0.04 7.32 6.98 1ibzA1 THR 92 H 0.07 0.09 0.18 -0.55 8.28 8.08 1ibzA1 THR 92 HA 0.04 0.25 0.63 -0.75 4.39 4.55 1ibzA1 THR 92 HB -0.10 -0.09 0.12 -0.04 4.32 4.20 1ibzA1 THR 92 HG23 -0.03 0.02 -0.15 -0.04 1.22 1.02 1ibzA1 ILE 93 H 0.04 0.68 0.18 -0.55 8.25 8.60 1ibzA1 ILE 93 HA -0.09 0.30 0.87 -0.75 4.18 4.51 1ibzA1 ILE 93 HB -0.07 -0.11 0.07 -0.04 1.89 1.75 1ibzA1 ILE 93 HG12 -0.06 0.01 -0.21 -0.04 1.49 1.19 1ibzA1 ILE 93 HG13 0.02 -0.07 -0.32 -0.04 1.21 0.80 1ibzA1 ILE 93 HG23 -0.63 0.01 -0.14 -0.04 0.93 0.13 1ibzA1 ILE 93 HD13 0.02 0.05 -0.24 -0.04 0.88 0.67 1ibzA1 TRP 94 H -0.02 0.52 0.25 -0.55 7.97 8.17 1ibzA1 TRP 94 HA -0.20 0.25 0.94 -0.75 4.62 4.86 1ibzA1 TRP 94 HB2 -0.12 0.06 0.04 -0.04 3.23 3.17 1ibzA1 TRP 94 HB3 -0.10 0.01 -0.19 -0.04 3.23 2.91 1ibzA1 TRP 94 HD1 -0.13 0.20 -0.16 -0.04 7.22 7.09 1ibzA1 TRP 94 HE1 -0.08 -0.17 -0.13 -0.04 10.20 9.77 1ibzA1 TRP 94 HE3 -0.07 0.17 -0.22 -0.04 7.59 7.43 1ibzA1 TRP 94 HZ2 -0.05 -0.02 -0.07 -0.04 7.44 7.26 1ibzA1 TRP 94 HZ3 -0.04 0.07 -0.06 -0.04 7.13 7.06 1ibzA1 TRP 94 HH2 -0.04 0.03 -0.05 -0.04 7.19 7.09 1ibzA1 CYS 95 H -0.09 0.31 0.11 -0.55 8.50 8.28 1ibzA1 CYS 95 HA -0.44 0.09 0.61 -0.75 4.58 4.09 1ibzA1 CYS 95 HB2 -1.03 0.17 0.06 -0.04 2.97 2.13 1ibzA1 CYS 95 HB3 -0.33 0.12 0.16 -0.04 2.97 2.88 1ibzA1 GLN 96 H -0.58 0.14 0.04 -0.55 8.47 7.53 1ibzA1 GLN 96 HA -0.30 0.19 0.52 -0.75 4.36 4.01 1ibzA1 GLN 96 HB2 -0.31 0.04 0.07 -0.04 2.15 1.91 1ibzA1 GLN 96 HB3 -1.07 -0.01 -0.01 -0.04 2.02 0.88 1ibzA1 GLN 96 HG2 -0.23 0.05 -0.35 -0.04 2.40 1.83 1ibzA1 GLN 96 HG3 -0.24 0.03 -0.11 -0.04 2.39 2.04 1ibzA1 GLN 96 HE21 -0.18 0.35 -0.14 -0.04 6.97 6.96 1ibzA1 GLN 96 HE22 -0.16 0.01 -0.22 -0.04 7.69 7.27 1ibzA1 LEU 97 H -0.27 -0.09 -0.32 -0.55 8.37 7.15 1ibzA1 LEU 97 HA -0.08 0.22 0.73 -0.75 4.35 4.47 1ibzA1 LEU 97 HB2 -0.70 -0.04 -0.03 -0.04 1.64 0.83 1ibzA1 LEU 97 HB3 -0.21 0.06 -0.05 -0.04 1.64 1.40 1ibzA1 LEU 97 HG -0.21 -0.15 -0.16 -0.04 1.64 1.08 1ibzA1 LEU 97 HD13 -0.11 -0.01 -0.36 -0.04 0.93 0.41 1ibzA1 LEU 97 HD23 -0.08 0.04 -0.19 -0.04 0.89 0.61 1ibzA1 HIS 98 H -0.08 0.05 -0.11 -0.55 8.41 7.73 1ibzA1 HIS 98 HA 0.08 0.26 0.90 -0.75 4.63 5.11 1ibzA1 HIS 98 HB2 0.19 -0.02 -0.01 -0.04 3.26 3.38 1ibzA1 HIS 98 HB3 0.15 0.04 0.09 -0.04 3.20 3.44 1ibzA1 HIS 98 HD2 0.24 -0.01 -0.05 -0.04 6.97 7.10 1ibzA1 HIS 98 HE1 0.06 0.03 -0.10 -0.04 7.75 7.70 1ibzA1 PRO 99 HA 0.13 0.07 0.52 -0.51 4.44 4.65 1ibzA1 PRO 99 HB2 0.11 -0.05 0.10 -0.04 2.28 2.41 1ibzA1 PRO 99 HB3 0.09 0.05 0.09 -0.04 2.02 2.21 1ibzA1 PRO 99 HG2 0.08 0.07 0.08 -0.04 2.03 2.22 1ibzA1 PRO 99 HG3 0.09 0.09 0.05 -0.04 2.03 2.22 1ibzA1 PRO 99 HD2 0.16 0.07 0.20 -0.04 3.68 4.08 1ibzA1 PRO 99 HD3 0.17 0.20 0.21 -0.04 3.65 4.19 1ibzA1 LYS 100 H 0.11 0.16 0.22 -0.55 8.42 8.35 1ibzA1 LYS 100 HA 0.13 0.23 0.41 -0.75 4.32 4.33 1ibzA1 LYS 100 HB2 0.05 -0.05 0.19 -0.04 1.87 2.02 1ibzA1 LYS 100 HB3 0.04 0.03 -0.05 -0.04 1.79 1.77 1ibzA1 LYS 100 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.44 1ibzA1 LYS 100 HG3 0.08 0.05 0.16 -0.04 1.46 1.71 1ibzA1 LYS 100 HD2 0.29 0.08 0.08 -0.04 1.69 2.11 1ibzA1 LYS 100 HD3 0.10 -0.02 0.09 -0.04 1.68 1.81 1ibzA1 LYS 100 HE2 -0.17 -0.03 0.00 -0.04 2.99 2.75 1ibzA1 LYS 100 HE3 -0.32 -0.00 -0.03 -0.04 2.99 2.60 1ibzA1 ASN 101 H 0.08 0.00 -0.36 -0.55 8.53 7.70 1ibzA1 ASN 101 HA 0.07 0.24 0.76 -0.75 4.76 5.07 1ibzA1 ASN 101 HB2 0.04 0.04 0.14 -0.04 2.88 3.06 1ibzA1 ASN 101 HB3 0.04 -0.04 0.01 -0.04 2.79 2.76 1ibzA1 ASN 101 HD21 0.04 -0.01 -0.02 -0.04 7.03 7.00 1ibzA1 ASN 101 HD22 0.04 0.02 0.02 -0.04 7.74 7.77 1ibzA1 ILE 102 H 0.14 0.52 -0.32 -0.55 8.25 8.04 1ibzA1 ILE 102 HA 0.12 0.24 0.89 -0.75 4.18 4.68 1ibzA1 ILE 102 HB 0.18 0.02 0.18 -0.04 1.89 2.24 1ibzA1 ILE 102 HG12 0.11 -0.12 -0.05 -0.04 1.49 1.39 1ibzA1 ILE 102 HG13 0.13 -0.03 0.03 -0.04 1.21 1.31 1ibzA1 ILE 102 HG23 0.25 0.02 -0.11 -0.04 0.93 1.05 1ibzA1 ILE 102 HD13 0.13 0.07 0.01 -0.04 0.88 1.05 1ibzA1 HIS 103 H 0.26 0.44 0.05 -0.55 8.41 8.62 1ibzA1 HIS 103 HA 0.09 0.21 0.91 -0.75 4.63 5.08 1ibzA1 HIS 103 HB2 0.24 -0.09 0.05 -0.04 3.26 3.42 1ibzA1 HIS 103 HB3 0.15 -0.02 0.12 -0.04 3.20 3.42 1ibzA1 HIS 103 HD2 0.08 0.31 -0.23 -0.04 6.97 7.09 1ibzA1 HIS 103 HE1 0.06 -0.03 -0.07 -0.04 7.75 7.66 1ibzA1 LEU 104 H 0.17 0.25 0.08 -0.55 8.37 8.33 1ibzA1 LEU 104 HA 0.11 0.32 0.54 -0.75 4.35 4.56 1ibzA1 LEU 104 HB2 0.09 -0.08 0.16 -0.04 1.64 1.77 1ibzA1 LEU 104 HB3 0.06 0.04 0.10 -0.04 1.64 1.80 1ibzA1 LEU 104 HG 0.07 0.06 -0.01 -0.04 1.64 1.71 1ibzA1 LEU 104 HD13 0.02 -0.03 0.01 -0.04 0.93 0.90 1ibzA1 LEU 104 HD23 0.06 0.04 -0.03 -0.04 0.89 0.91 1ibzA1 PRO 105 HA 0.05 0.14 0.72 -0.51 4.44 4.83 1ibzA1 PRO 105 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 1ibzA1 PRO 105 HB3 0.07 -0.03 0.16 -0.04 2.02 2.18 1ibzA1 PRO 105 HG2 0.02 -0.05 0.12 -0.04 2.03 2.08 1ibzA1 PRO 105 HG3 0.08 0.00 0.21 -0.04 2.03 2.28 1ibzA1 PRO 105 HD2 0.04 0.02 0.25 -0.04 3.68 3.95 1ibzA1 PRO 105 HD3 0.07 0.48 0.41 -0.04 3.65 4.57 1ibzA1 GLY 106 H 0.02 0.66 0.46 -0.55 8.43 9.03 1ibzA1 GLY 106 HA2 0.03 0.10 0.85 -0.51 4.01 4.49 1ibzA1 GLY 106 HA3 0.03 0.22 0.51 -0.51 4.01 4.26 1ibzA1 THR 107 H 0.02 0.47 0.31 -0.55 8.28 8.53 1ibzA1 THR 107 HA 0.04 0.21 1.07 -0.75 4.39 4.96 1ibzA1 THR 107 HB 0.01 -0.06 -0.02 -0.04 4.32 4.21 1ibzA1 THR 107 HG23 0.01 -0.00 -0.24 -0.04 1.22 0.95 1ibzA1 LEU 108 H 0.13 0.82 0.33 -0.55 8.37 9.10 1ibzA1 LEU 108 HA 0.07 0.24 0.96 -0.75 4.35 4.87 1ibzA1 LEU 108 HB2 0.16 0.00 -0.03 -0.04 1.64 1.72 1ibzA1 LEU 108 HB3 0.31 -0.04 0.13 -0.04 1.64 1.99 1ibzA1 LEU 108 HG 0.34 -0.03 -0.38 -0.04 1.64 1.53 1ibzA1 LEU 108 HD13 0.10 0.05 -0.13 -0.04 0.93 0.91 1ibzA1 LEU 108 HD23 0.27 -0.02 -0.16 -0.04 0.89 0.94 1ibzA1 ASN 109 H 0.07 0.91 0.41 -0.55 8.53 9.37 1ibzA1 ASN 109 HA 0.08 0.23 1.15 -0.75 4.76 5.47 1ibzA1 ASN 109 HB2 0.04 -0.02 0.19 -0.04 2.88 3.05 1ibzA1 ASN 109 HB3 0.04 0.01 0.02 -0.04 2.79 2.81 1ibzA1 ASN 109 HD21 0.01 -0.02 -0.16 -0.04 7.03 6.82 1ibzA1 ASN 109 HD22 0.02 0.06 -0.17 -0.04 7.74 7.61 1ibzA1 VAL 110 H 0.20 0.64 0.24 -0.55 8.24 8.77 1ibzA1 VAL 110 HA 0.13 0.25 0.83 -0.75 4.13 4.59 1ibzA1 VAL 110 HB 0.41 -0.06 0.27 -0.04 2.12 2.69 1ibzA1 VAL 110 HG13 0.15 -0.00 -0.41 -0.04 0.97 0.68 1ibzA1 VAL 110 HG23 0.32 -0.01 -0.23 -0.04 0.95 1.00 1ibzA1 VAL 111 H 0.08 0.66 0.27 -0.55 8.24 8.70 1ibzA1 VAL 111 HA 0.05 0.05 0.75 -0.75 4.13 4.24 1ibzA1 VAL 111 HB 0.03 -0.03 0.08 -0.04 2.12 2.16 1ibzA1 VAL 111 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 1ibzA1 VAL 111 HG23 0.05 0.11 -0.06 -0.04 0.95 1.01 1ibzA1 GLU 112 H 0.04 0.09 0.10 -0.55 8.60 8.28 1ibzA1 GLU 112 HA 0.05 0.10 0.24 -0.75 4.29 3.92 1ibzA1 GLU 112 HB2 0.03 0.01 0.10 -0.04 2.09 2.20 1ibzA1 GLU 112 HB3 0.03 0.06 0.09 -0.04 1.99 2.12 1ibzA1 GLU 112 HG2 0.04 -0.04 0.09 -0.04 2.34 2.38 1ibzA1 GLU 112 HG3 0.03 0.03 0.05 -0.04 2.34 2.41