============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 12 1.000 13.288 0.490 6.381 -99.200 -91.000 PHE 14 1.000 20.092 -7.177 2.250 -99.200 -91.000 TYR 15 0.840 11.877 -10.207 2.501 -99.200 -91.000 PHE 29 1.000 23.340 -9.560 -2.382 -99.200 -91.000 HIS 37 0.900 15.846 -1.495 0.595 -99.200 -91.000 PHE 41 1.000 29.272 -9.478 0.943 -99.200 -91.000 PHE 73 1.000 27.215 -5.289 -6.082 -99.200 -91.000 TYR 83 0.840 33.122 -14.368 3.846 -99.200 -91.000 PHE 85 1.000 23.993 -10.011 2.683 -99.200 -91.000 TYR 86 0.840 26.970 -2.458 6.122 -99.200 -91.000 HIS 90 0.900 16.368 1.475 4.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bz7A1 ALA 1 HA -0.04 -0.10 0.23 -0.75 4.34 3.68 2bz7A1 ALA 1 HB3 -0.06 -0.02 -0.02 -0.04 1.41 1.27 2bz7A1 LYS 2 H -0.05 0.15 0.16 -0.55 8.42 8.13 2bz7A1 LYS 2 HA -0.13 0.26 1.02 -0.75 4.32 4.72 2bz7A1 LYS 2 HB2 -0.02 -0.07 0.05 -0.04 1.87 1.80 2bz7A1 LYS 2 HB3 -0.02 0.05 0.02 -0.04 1.79 1.80 2bz7A1 LYS 2 HG2 -0.04 -0.03 -0.43 -0.04 1.46 0.92 2bz7A1 LYS 2 HG3 -0.02 -0.06 -0.05 -0.04 1.46 1.30 2bz7A1 LYS 2 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 2bz7A1 LYS 2 HD3 -0.04 0.06 -0.03 -0.04 1.68 1.64 2bz7A1 LYS 2 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.85 2bz7A1 LYS 2 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2bz7A1 VAL 3 H -0.16 0.70 0.25 -0.55 8.24 8.48 2bz7A1 VAL 3 HA 0.04 0.23 0.90 -0.75 4.13 4.55 2bz7A1 VAL 3 HB -0.52 -0.07 -0.10 -0.04 2.12 1.38 2bz7A1 VAL 3 HG13 0.36 0.02 -0.28 -0.04 0.97 1.03 2bz7A1 VAL 3 HG23 -0.21 -0.01 -0.36 -0.04 0.95 0.32 2bz7A1 GLU 4 H 0.17 0.92 0.37 -0.55 8.60 9.51 2bz7A1 GLU 4 HA 0.15 0.22 0.94 -0.75 4.29 4.84 2bz7A1 GLU 4 HB2 0.26 -0.07 0.21 -0.04 2.09 2.45 2bz7A1 GLU 4 HB3 0.15 0.06 0.04 -0.04 1.99 2.20 2bz7A1 GLU 4 HG2 0.08 0.03 0.00 -0.04 2.34 2.41 2bz7A1 GLU 4 HG3 0.10 0.05 0.04 -0.04 2.34 2.48 2bz7A1 VAL 5 H 0.16 0.65 0.17 -0.55 8.24 8.68 2bz7A1 VAL 5 HA -0.05 0.08 0.86 -0.75 4.13 4.27 2bz7A1 VAL 5 HB 0.13 -0.02 -0.10 -0.04 2.12 2.10 2bz7A1 VAL 5 HG13 -0.24 -0.01 -0.22 -0.04 0.97 0.47 2bz7A1 VAL 5 HG23 0.45 0.01 -0.31 -0.04 0.95 1.06 2bz7A1 GLY 6 H -0.25 0.53 0.29 -0.55 8.43 8.45 2bz7A1 GLY 6 HA2 -0.11 0.04 0.46 -0.51 4.01 3.89 2bz7A1 GLY 6 HA3 0.06 0.18 0.67 -0.51 4.01 4.42 2bz7A1 ASP 7 H 0.15 0.20 0.27 -0.55 8.40 8.47 2bz7A1 ASP 7 HA 0.06 0.18 0.39 -0.75 4.63 4.51 2bz7A1 ASP 7 HB2 -0.05 -0.11 0.17 -0.04 2.71 2.68 2bz7A1 ASP 7 HB3 -0.00 0.22 -0.06 -0.04 2.70 2.82 2bz7A1 GLU 8 H -0.00 0.20 0.11 -0.55 8.60 8.36 2bz7A1 GLU 8 HA 0.03 0.06 0.50 -0.75 4.29 4.13 2bz7A1 GLU 8 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 2bz7A1 GLU 8 HB3 0.01 0.05 0.11 -0.04 1.99 2.11 2bz7A1 GLU 8 HG2 0.02 -0.04 0.00 -0.04 2.34 2.28 2bz7A1 GLU 8 HG3 0.00 0.00 0.02 -0.04 2.34 2.33 2bz7A1 VAL 9 H 0.01 -0.02 -0.25 -0.55 8.24 7.43 2bz7A1 VAL 9 HA -0.00 0.19 0.62 -0.75 4.13 4.18 2bz7A1 VAL 9 HB -0.01 -0.08 0.06 -0.04 2.12 2.06 2bz7A1 VAL 9 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.78 2bz7A1 VAL 9 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 2bz7A1 GLY 10 H 0.04 0.04 -0.14 -0.55 8.43 7.81 2bz7A1 GLY 10 HA2 0.07 0.06 0.28 -0.51 4.01 3.91 2bz7A1 GLY 10 HA3 -0.00 0.23 0.86 -0.51 4.01 4.59 2bz7A1 ASN 11 H -0.00 -0.11 0.00 -0.55 8.53 7.87 2bz7A1 ASN 11 HA -0.34 0.14 0.56 -0.75 4.76 4.37 2bz7A1 ASN 11 HB2 0.08 -0.06 0.00 -0.04 2.88 2.86 2bz7A1 ASN 11 HB3 -0.05 0.08 -0.08 -0.04 2.79 2.70 2bz7A1 ASN 11 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.98 2bz7A1 ASN 11 HD22 0.06 -0.05 -0.03 -0.04 7.74 7.68 2bz7A1 PHE 12 H -0.35 0.18 0.08 -0.55 8.34 7.70 2bz7A1 PHE 12 HA -0.25 0.16 0.65 -0.75 4.62 4.42 2bz7A1 PHE 12 HB2 -0.11 0.09 0.24 -0.04 3.15 3.32 2bz7A1 PHE 12 HB3 -0.19 -0.03 0.10 -0.04 3.06 2.90 2bz7A1 PHE 12 HD2 -0.17 0.04 -0.10 -0.04 7.28 7.01 2bz7A1 PHE 12 HE2 -0.07 -0.00 0.01 -0.04 7.38 7.28 2bz7A1 PHE 12 HZ 0.01 -0.02 0.02 -0.04 7.32 7.28 2bz7A1 LYS 13 H -0.24 0.39 0.04 -0.55 8.42 8.05 2bz7A1 LYS 13 HA -0.19 0.18 0.85 -0.75 4.32 4.40 2bz7A1 LYS 13 HB2 -0.50 -0.08 -0.21 -0.04 1.87 1.04 2bz7A1 LYS 13 HB3 -0.71 0.15 -0.10 -0.04 1.79 1.09 2bz7A1 LYS 13 HG2 -0.12 0.15 -0.06 -0.04 1.46 1.38 2bz7A1 LYS 13 HG3 -0.10 -0.15 -0.50 -0.04 1.46 0.66 2bz7A1 LYS 13 HD2 0.05 -0.10 -0.12 -0.04 1.69 1.48 2bz7A1 LYS 13 HD3 -0.17 0.04 -0.08 -0.04 1.68 1.43 2bz7A1 LYS 13 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2bz7A1 LYS 13 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 2bz7A1 PHE 14 H -0.02 0.21 0.14 -0.55 8.34 8.13 2bz7A1 PHE 14 HA -0.04 0.22 0.92 -0.75 4.62 4.96 2bz7A1 PHE 14 HB2 0.06 -0.01 -0.01 -0.04 3.15 3.14 2bz7A1 PHE 14 HB3 0.21 0.15 -0.12 -0.04 3.06 3.25 2bz7A1 PHE 14 HD2 0.14 0.07 -0.25 -0.04 7.28 7.20 2bz7A1 PHE 14 HE2 -0.01 0.03 -0.34 -0.04 7.38 7.01 2bz7A1 PHE 14 HZ -0.03 0.11 -0.27 -0.04 7.32 7.09 2bz7A1 TYR 15 H 0.29 0.81 0.23 -0.55 8.29 9.07 2bz7A1 TYR 15 HA 0.11 -0.01 0.83 -0.75 4.56 4.73 2bz7A1 TYR 15 HB2 0.07 0.02 0.16 -0.04 3.06 3.26 2bz7A1 TYR 15 HB3 0.06 -0.03 0.05 -0.04 2.98 3.01 2bz7A1 TYR 15 HD2 0.03 0.10 -0.11 -0.04 7.15 7.13 2bz7A1 TYR 15 HE2 -0.01 -0.05 -0.24 -0.04 6.85 6.52 2bz7A1 PRO 16 HA 0.18 0.07 0.42 -0.51 4.44 4.60 2bz7A1 PRO 16 HB2 0.09 -0.05 0.17 -0.04 2.28 2.45 2bz7A1 PRO 16 HB3 0.10 0.00 0.18 -0.04 2.02 2.26 2bz7A1 PRO 16 HG2 0.09 0.07 -0.05 -0.04 2.03 2.10 2bz7A1 PRO 16 HG3 0.07 0.02 0.16 -0.04 2.03 2.23 2bz7A1 PRO 16 HD2 0.09 0.15 0.42 -0.04 3.68 4.30 2bz7A1 PRO 16 HD3 0.09 0.09 0.30 -0.04 3.65 4.09 2bz7A1 ASP 17 H 0.08 0.10 0.17 -0.55 8.40 8.20 2bz7A1 ASP 17 HA 0.13 0.20 0.82 -0.75 4.63 5.03 2bz7A1 ASP 17 HB2 0.00 0.14 0.40 -0.04 2.71 3.21 2bz7A1 ASP 17 HB3 0.03 0.11 0.20 -0.04 2.70 3.00 2bz7A1 SER 18 H 0.07 0.15 -0.08 -0.55 8.46 8.05 2bz7A1 SER 18 HA 0.05 0.22 0.76 -0.75 4.49 4.77 2bz7A1 SER 18 HB2 0.03 -0.05 0.08 -0.04 3.95 3.97 2bz7A1 SER 18 HB3 0.03 0.01 0.01 -0.04 3.93 3.94 2bz7A1 ILE 19 H 0.11 0.53 0.25 -0.55 8.25 8.59 2bz7A1 ILE 19 HA 0.05 0.12 0.65 -0.75 4.18 4.25 2bz7A1 ILE 19 HB 0.03 0.01 0.08 -0.04 1.89 1.97 2bz7A1 ILE 19 HG12 0.07 -0.05 -0.46 -0.04 1.49 1.01 2bz7A1 ILE 19 HG13 -0.01 0.04 -0.22 -0.04 1.21 0.98 2bz7A1 ILE 19 HG23 0.06 0.02 -0.25 -0.04 0.93 0.73 2bz7A1 ILE 19 HD13 0.15 0.05 -0.11 -0.04 0.88 0.92 2bz7A1 THR 20 H 0.04 0.23 0.18 -0.55 8.28 8.18 2bz7A1 THR 20 HA 0.05 0.27 1.04 -0.75 4.39 5.00 2bz7A1 THR 20 HB 0.02 -0.02 0.12 -0.04 4.32 4.40 2bz7A1 THR 20 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 2bz7A1 VAL 21 H 0.05 0.76 0.40 -0.55 8.24 8.89 2bz7A1 VAL 21 HA 0.01 0.17 0.92 -0.75 4.13 4.48 2bz7A1 VAL 21 HB 0.00 0.05 0.09 -0.04 2.12 2.22 2bz7A1 VAL 21 HG13 0.00 0.01 -0.27 -0.04 0.97 0.68 2bz7A1 VAL 21 HG23 0.04 0.01 -0.20 -0.04 0.95 0.76 2bz7A1 SER 22 H 0.00 0.19 0.16 -0.55 8.46 8.27 2bz7A1 SER 22 HA 0.01 -0.03 0.80 -0.75 4.49 4.51 2bz7A1 SER 22 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 2bz7A1 SER 22 HB3 0.00 0.06 0.07 -0.04 3.93 4.03 2bz7A1 ALA 23 H 0.01 0.02 0.11 -0.55 8.40 8.00 2bz7A1 ALA 23 HA 0.01 0.16 0.42 -0.75 4.34 4.18 2bz7A1 ALA 23 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2bz7A1 GLY 24 H -0.02 0.40 0.10 -0.55 8.43 8.36 2bz7A1 GLY 24 HA2 -0.03 -0.07 0.17 -0.51 4.01 3.57 2bz7A1 GLY 24 HA3 -0.02 0.07 0.37 -0.51 4.01 3.92 2bz7A1 GLU 25 H -0.01 0.55 -0.45 -0.55 8.60 8.14 2bz7A1 GLU 25 HA -0.02 -0.02 0.52 -0.75 4.29 4.02 2bz7A1 GLU 25 HB2 -0.01 -0.12 0.10 -0.04 2.09 2.02 2bz7A1 GLU 25 HB3 -0.01 0.07 0.17 -0.04 1.99 2.18 2bz7A1 GLU 25 HG2 -0.03 0.33 -0.21 -0.04 2.34 2.39 2bz7A1 GLU 25 HG3 -0.02 -0.05 0.09 -0.04 2.34 2.32 2bz7A1 ALA 26 H -0.04 0.04 0.17 -0.55 8.40 8.03 2bz7A1 ALA 26 HA -0.05 0.16 0.60 -0.75 4.34 4.30 2bz7A1 ALA 26 HB3 -0.06 -0.02 -0.01 -0.04 1.41 1.28 2bz7A1 VAL 27 H -0.06 0.72 0.34 -0.55 8.24 8.68 2bz7A1 VAL 27 HA -0.17 0.37 0.78 -0.75 4.13 4.35 2bz7A1 VAL 27 HB -0.14 -0.09 0.09 -0.04 2.12 1.93 2bz7A1 VAL 27 HG13 -0.66 -0.02 -0.31 -0.04 0.97 -0.06 2bz7A1 VAL 27 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 2bz7A1 GLU 28 H -0.18 0.80 0.20 -0.55 8.60 8.87 2bz7A1 GLU 28 HA -0.06 0.16 0.96 -0.75 4.29 4.60 2bz7A1 GLU 28 HB2 -0.06 -0.02 -0.02 -0.04 2.09 1.95 2bz7A1 GLU 28 HB3 -0.06 -0.00 0.16 -0.04 1.99 2.05 2bz7A1 GLU 28 HG2 0.02 0.05 -0.35 -0.04 2.34 2.02 2bz7A1 GLU 28 HG3 -0.01 -0.04 -0.16 -0.04 2.34 2.09 2bz7A1 PHE 29 H 0.22 0.81 0.35 -0.55 8.34 9.18 2bz7A1 PHE 29 HA 0.07 0.23 0.76 -0.75 4.62 4.93 2bz7A1 PHE 29 HB2 0.16 -0.00 0.15 -0.04 3.15 3.42 2bz7A1 PHE 29 HB3 0.13 -0.02 -0.10 -0.04 3.06 3.03 2bz7A1 PHE 29 HD2 0.08 0.08 -0.14 -0.04 7.28 7.26 2bz7A1 PHE 29 HE2 -0.53 0.00 -0.17 -0.04 7.38 6.65 2bz7A1 PHE 29 HZ -0.98 -0.03 -0.21 -0.04 7.32 6.05 2bz7A1 THR 30 H 0.17 0.61 0.35 -0.55 8.28 8.86 2bz7A1 THR 30 HA 0.14 0.25 1.05 -0.75 4.39 5.07 2bz7A1 THR 30 HB 0.07 -0.03 0.03 -0.04 4.32 4.36 2bz7A1 THR 30 HG23 0.06 0.03 -0.14 -0.04 1.22 1.14 2bz7A1 LEU 31 H 0.11 0.72 0.28 -0.55 8.37 8.94 2bz7A1 LEU 31 HA 0.14 0.13 0.55 -0.75 4.35 4.41 2bz7A1 LEU 31 HB2 0.10 -0.00 0.09 -0.04 1.64 1.79 2bz7A1 LEU 31 HB3 0.08 -0.06 0.03 -0.04 1.64 1.65 2bz7A1 LEU 31 HG 0.10 0.03 -0.40 -0.04 1.64 1.33 2bz7A1 LEU 31 HD13 0.19 0.11 -0.04 -0.04 0.93 1.15 2bz7A1 LEU 31 HD23 0.04 -0.02 -0.47 -0.04 0.89 0.41 2bz7A1 VAL 32 H 0.12 0.71 0.23 -0.55 8.24 8.76 2bz7A1 VAL 32 HA 0.06 0.08 0.65 -0.75 4.13 4.17 2bz7A1 VAL 32 HB 0.09 0.18 -0.20 -0.04 2.12 2.15 2bz7A1 VAL 32 HG13 0.03 -0.06 -0.12 -0.04 0.97 0.77 2bz7A1 VAL 32 HG23 0.07 0.02 -0.11 -0.04 0.95 0.88 2bz7A1 GLY 33 H 0.05 0.09 -0.04 -0.55 8.43 7.98 2bz7A1 GLY 33 HA2 0.04 -0.04 0.23 -0.51 4.01 3.73 2bz7A1 GLY 33 HA3 0.07 0.25 0.42 -0.51 4.01 4.23 2bz7A1 GLU 34 H 0.04 0.12 0.14 -0.55 8.60 8.34 2bz7A1 GLU 34 HA 0.02 0.14 0.54 -0.75 4.29 4.23 2bz7A1 GLU 34 HB2 0.02 -0.00 0.10 -0.04 2.09 2.17 2bz7A1 GLU 34 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 2bz7A1 GLU 34 HG2 0.01 0.00 -0.00 -0.04 2.34 2.32 2bz7A1 GLU 34 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 2bz7A1 THR 35 H 0.04 0.01 -0.05 -0.55 8.28 7.73 2bz7A1 THR 35 HA -0.04 0.10 0.56 -0.75 4.39 4.26 2bz7A1 THR 35 HB 0.06 -0.01 0.07 -0.04 4.32 4.39 2bz7A1 THR 35 HG23 -0.11 0.05 -0.09 -0.04 1.22 1.03 2bz7A1 PRO 36 HA -0.09 0.20 0.56 -0.51 4.44 4.60 2bz7A1 PRO 36 HB2 -0.11 -0.07 -0.03 -0.04 2.28 2.03 2bz7A1 PRO 36 HB3 -0.06 0.14 0.11 -0.04 2.02 2.16 2bz7A1 PRO 36 HG2 -0.06 -0.03 0.08 -0.04 2.03 1.98 2bz7A1 PRO 36 HG3 -0.05 0.04 0.11 -0.04 2.03 2.09 2bz7A1 PRO 36 HD2 -0.08 0.02 0.22 -0.04 3.68 3.79 2bz7A1 PRO 36 HD3 -0.05 0.22 0.34 -0.04 3.65 4.12 2bz7A1 HIS 37 H -0.00 0.39 0.28 -0.55 8.41 8.54 2bz7A1 HIS 37 HA -0.01 0.04 0.65 -0.75 4.63 4.56 2bz7A1 HIS 37 HB2 -0.03 0.02 -0.12 -0.04 3.26 3.10 2bz7A1 HIS 37 HB3 -0.09 0.01 0.01 -0.04 3.20 3.10 2bz7A1 HIS 37 HD2 0.01 0.16 -0.24 -0.04 6.97 6.85 2bz7A1 HIS 37 HE1 -0.16 -0.06 -0.11 -0.04 7.75 7.37 2bz7A1 ASN 38 H 0.05 0.09 0.19 -0.55 8.53 8.31 2bz7A1 ASN 38 HA -0.07 0.14 0.46 -0.75 4.76 4.54 2bz7A1 ASN 38 HB2 -0.18 0.01 0.18 -0.04 2.88 2.86 2bz7A1 ASN 38 HB3 -0.08 0.12 0.08 -0.04 2.79 2.86 2bz7A1 ASN 38 HD21 -0.10 -0.15 -0.07 -0.04 7.03 6.67 2bz7A1 ASN 38 HD22 -0.12 0.40 0.06 -0.04 7.74 8.04 2bz7A1 ILE 39 H -0.33 0.26 0.14 -0.55 8.25 7.77 2bz7A1 ILE 39 HA -0.20 0.29 0.61 -0.75 4.18 4.13 2bz7A1 ILE 39 HB -0.39 0.07 -0.17 -0.04 1.89 1.36 2bz7A1 ILE 39 HG12 -0.74 -0.01 -0.10 -0.04 1.49 0.60 2bz7A1 ILE 39 HG13 -2.08 -0.01 -0.17 -0.04 1.21 -1.09 2bz7A1 ILE 39 HG23 -0.68 -0.01 -0.07 -0.04 0.93 0.13 2bz7A1 ILE 39 HD13 -1.18 -0.00 -0.33 -0.04 0.88 -0.68 2bz7A1 VAL 40 H -0.52 0.65 0.29 -0.55 8.24 8.11 2bz7A1 VAL 40 HA -0.31 0.12 0.83 -0.75 4.13 4.02 2bz7A1 VAL 40 HB -1.00 -0.07 -0.02 -0.04 2.12 0.99 2bz7A1 VAL 40 HG13 -0.15 0.04 -0.14 -0.04 0.97 0.67 2bz7A1 VAL 40 HG23 -0.24 0.03 -0.26 -0.04 0.95 0.44 2bz7A1 PHE 41 H 0.07 0.24 0.08 -0.55 8.34 8.18 2bz7A1 PHE 41 HA 0.05 0.07 0.86 -0.75 4.62 4.85 2bz7A1 PHE 41 HB2 -0.01 0.06 0.01 -0.04 3.15 3.16 2bz7A1 PHE 41 HB3 0.06 0.15 -0.05 -0.04 3.06 3.18 2bz7A1 PHE 41 HD2 0.09 0.09 -0.26 -0.04 7.28 7.16 2bz7A1 PHE 41 HE2 0.18 0.08 -0.17 -0.04 7.38 7.43 2bz7A1 PHE 41 HZ 0.07 -0.01 -0.18 -0.04 7.32 7.16 2bz7A1 ASP 42 H 0.26 0.46 0.29 -0.55 8.40 8.86 2bz7A1 ASP 42 HA 0.27 0.02 0.63 -0.75 4.63 4.79 2bz7A1 ASP 42 HB2 0.20 -0.01 0.11 -0.04 2.71 2.97 2bz7A1 ASP 42 HB3 0.15 -0.03 -0.09 -0.04 2.70 2.69 2bz7A1 ILE 43 H 0.14 0.15 0.08 -0.55 8.25 8.07 2bz7A1 ILE 43 HA 0.11 0.21 0.83 -0.75 4.18 4.57 2bz7A1 ILE 43 HB 0.07 -0.07 0.11 -0.04 1.89 1.96 2bz7A1 ILE 43 HG12 0.10 0.06 -0.07 -0.04 1.49 1.54 2bz7A1 ILE 43 HG13 0.06 -0.04 -0.02 -0.04 1.21 1.18 2bz7A1 ILE 43 HG23 0.05 0.02 -0.13 -0.04 0.93 0.83 2bz7A1 ILE 43 HD13 0.06 0.03 -0.13 -0.04 0.88 0.79 2bz7A1 PRO 44 HA 0.06 0.03 0.44 -0.51 4.44 4.45 2bz7A1 PRO 44 HB2 0.06 -0.13 -0.07 -0.04 2.28 2.09 2bz7A1 PRO 44 HB3 0.05 0.08 0.06 -0.04 2.02 2.17 2bz7A1 PRO 44 HG2 0.11 0.03 0.06 -0.04 2.03 2.19 2bz7A1 PRO 44 HG3 0.10 0.05 0.04 -0.04 2.03 2.18 2bz7A1 PRO 44 HD2 0.11 0.02 0.14 -0.04 3.68 3.91 2bz7A1 PRO 44 HD3 0.16 0.38 0.12 -0.04 3.65 4.28 2bz7A1 ALA 45 H 0.03 0.12 0.21 -0.55 8.40 8.22 2bz7A1 ALA 45 HA 0.03 0.06 0.64 -0.75 4.34 4.31 2bz7A1 ALA 45 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 2bz7A1 GLY 46 H 0.02 0.16 0.02 -0.55 8.43 8.09 2bz7A1 GLY 46 HA2 0.02 -0.03 0.31 -0.51 4.01 3.80 2bz7A1 GLY 46 HA3 0.02 0.20 0.79 -0.51 4.01 4.52 2bz7A1 ALA 47 H 0.04 0.37 -0.42 -0.55 8.40 7.84 2bz7A1 ALA 47 HA 0.04 0.05 0.38 -0.75 4.34 4.06 2bz7A1 ALA 47 HB3 0.06 -0.00 0.03 -0.04 1.41 1.46 2bz7A1 PRO 48 HA 0.02 0.11 0.55 -0.51 4.44 4.60 2bz7A1 PRO 48 HB2 0.02 -0.22 0.07 -0.04 2.28 2.10 2bz7A1 PRO 48 HB3 0.01 0.06 0.17 -0.04 2.02 2.22 2bz7A1 PRO 48 HG2 0.02 0.05 0.12 -0.04 2.03 2.19 2bz7A1 PRO 48 HG3 0.02 0.12 0.14 -0.04 2.03 2.27 2bz7A1 PRO 48 HD2 0.04 0.05 0.24 -0.04 3.68 3.97 2bz7A1 PRO 48 HD3 0.03 0.25 0.24 -0.04 3.65 4.14 2bz7A1 GLY 49 H 0.01 0.19 0.18 -0.55 8.43 8.27 2bz7A1 GLY 49 HA2 0.01 0.12 0.41 -0.51 4.01 4.04 2bz7A1 GLY 49 HA3 0.01 0.08 0.33 -0.51 4.01 3.92 2bz7A1 THR 50 H 0.00 0.08 -0.20 -0.55 8.28 7.62 2bz7A1 THR 50 HA -0.01 0.11 0.45 -0.75 4.39 4.19 2bz7A1 THR 50 HB -0.01 0.05 0.03 -0.04 4.32 4.35 2bz7A1 THR 50 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22 2bz7A1 VAL 51 H 0.01 0.13 -0.22 -0.55 8.24 7.61 2bz7A1 VAL 51 HA -0.04 0.02 0.40 -0.75 4.13 3.75 2bz7A1 VAL 51 HB 0.04 0.11 0.11 -0.04 2.12 2.34 2bz7A1 VAL 51 HG13 0.08 0.02 -0.07 -0.04 0.97 0.95 2bz7A1 VAL 51 HG23 0.04 -0.02 0.04 -0.04 0.95 0.98 2bz7A1 ALA 52 H 0.01 0.53 -0.15 -0.55 8.40 8.24 2bz7A1 ALA 52 HA 0.01 0.05 0.44 -0.75 4.34 4.08 2bz7A1 ALA 52 HB3 0.02 0.03 0.02 -0.04 1.41 1.43 2bz7A1 SER 53 H -0.01 0.55 -0.18 -0.55 8.46 8.27 2bz7A1 SER 53 HA -0.01 0.02 0.49 -0.75 4.49 4.24 2bz7A1 SER 53 HB2 -0.02 0.11 0.18 -0.04 3.95 4.18 2bz7A1 SER 53 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.88 2bz7A1 GLU 54 H -0.05 0.50 -0.06 -0.55 8.60 8.44 2bz7A1 GLU 54 HA -0.07 0.03 0.46 -0.75 4.29 3.95 2bz7A1 GLU 54 HB2 -0.14 0.14 0.22 -0.04 2.09 2.27 2bz7A1 GLU 54 HB3 -0.19 -0.03 0.03 -0.04 1.99 1.76 2bz7A1 GLU 54 HG2 -0.08 -0.01 0.08 -0.04 2.34 2.29 2bz7A1 GLU 54 HG3 -0.06 0.15 0.07 -0.04 2.34 2.46 2bz7A1 LEU 55 H -0.11 0.56 -0.18 -0.55 8.37 8.09 2bz7A1 LEU 55 HA -0.33 0.01 0.33 -0.75 4.35 3.61 2bz7A1 LEU 55 HB2 -0.05 0.05 0.11 -0.04 1.64 1.72 2bz7A1 LEU 55 HB3 -0.03 0.01 -0.07 -0.04 1.64 1.50 2bz7A1 LEU 55 HG -0.29 0.08 0.05 -0.04 1.64 1.45 2bz7A1 LEU 55 HD13 0.03 0.03 -0.02 -0.04 0.93 0.92 2bz7A1 LEU 55 HD23 -0.91 -0.02 -0.08 -0.04 0.89 -0.16 2bz7A1 LYS 56 H -0.01 0.52 -0.10 -0.55 8.42 8.28 2bz7A1 LYS 56 HA 0.05 0.04 0.52 -0.75 4.32 4.17 2bz7A1 LYS 56 HB2 0.01 0.06 0.17 -0.04 1.87 2.07 2bz7A1 LYS 56 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 2bz7A1 LYS 56 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 2bz7A1 LYS 56 HG3 0.02 0.22 0.08 -0.04 1.46 1.74 2bz7A1 LYS 56 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 2bz7A1 LYS 56 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 2bz7A1 LYS 56 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 2bz7A1 LYS 56 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.91 2bz7A1 ALA 57 H -0.00 0.49 -0.19 -0.55 8.40 8.15 2bz7A1 ALA 57 HA 0.05 0.02 0.45 -0.75 4.34 4.11 2bz7A1 ALA 57 HB3 -0.00 -0.01 0.14 -0.04 1.41 1.50 2bz7A1 ALA 58 H 0.02 0.32 -0.34 -0.55 8.40 7.85 2bz7A1 ALA 58 HA 0.14 0.03 0.58 -0.75 4.34 4.33 2bz7A1 ALA 58 HB3 -0.07 -0.00 0.04 -0.04 1.41 1.33 2bz7A1 SER 59 H 0.18 0.38 -0.62 -0.55 8.46 7.85 2bz7A1 SER 59 HA 0.04 0.04 0.83 -0.75 4.49 4.65 2bz7A1 SER 59 HB2 0.05 0.15 0.20 -0.04 3.95 4.31 2bz7A1 SER 59 HB3 -0.06 0.04 0.16 -0.04 3.93 4.02 2bz7A1 MET 60 H -0.53 0.53 0.35 -0.55 8.47 8.28 2bz7A1 MET 60 HA -0.41 0.05 0.67 -0.75 4.52 4.08 2bz7A1 MET 60 HB2 -0.43 -0.01 0.16 -0.04 2.15 1.82 2bz7A1 MET 60 HB3 -0.33 0.06 0.13 -0.04 2.03 1.84 2bz7A1 MET 60 HG2 -1.04 0.01 0.03 -0.04 2.63 1.59 2bz7A1 MET 60 HG3 -1.87 0.07 0.06 -0.04 2.56 0.78 2bz7A1 MET 60 HE3 -0.15 0.05 -0.24 -0.04 2.10 1.72 2bz7A1 ASP 61 H -0.12 0.08 0.16 -0.55 8.40 7.98 2bz7A1 ASP 61 HA -0.05 0.15 0.72 -0.75 4.63 4.69 2bz7A1 ASP 61 HB2 -0.05 0.02 0.07 -0.04 2.71 2.71 2bz7A1 ASP 61 HB3 -0.04 -0.19 0.01 -0.04 2.70 2.44 2bz7A1 GLU 62 H -0.04 0.17 0.11 -0.55 8.60 8.30 2bz7A1 GLU 62 HA -0.06 0.18 0.51 -0.75 4.29 4.16 2bz7A1 GLU 62 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.10 2bz7A1 GLU 62 HB3 -0.01 0.01 0.11 -0.04 1.99 2.06 2bz7A1 GLU 62 HG2 -0.03 0.04 -0.10 -0.04 2.34 2.21 2bz7A1 GLU 62 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 2bz7A1 ASN 63 H -0.04 0.01 -0.42 -0.55 8.53 7.54 2bz7A1 ASN 63 HA -0.03 0.18 0.68 -0.75 4.76 4.83 2bz7A1 ASN 63 HB2 -0.02 -0.01 0.01 -0.04 2.88 2.81 2bz7A1 ASN 63 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.71 2bz7A1 ASN 63 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.00 2bz7A1 ASN 63 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.67 2bz7A1 ASP 64 H -0.07 0.38 -0.44 -0.55 8.40 7.73 2bz7A1 ASP 64 HA -0.04 0.14 0.87 -0.75 4.63 4.85 2bz7A1 ASP 64 HB2 -0.07 -0.19 -0.03 -0.04 2.71 2.39 2bz7A1 ASP 64 HB3 -0.11 0.03 0.05 -0.04 2.70 2.63 2bz7A1 LEU 65 H -0.04 0.22 0.14 -0.55 8.37 8.14 2bz7A1 LEU 65 HA -0.06 0.15 0.75 -0.75 4.35 4.44 2bz7A1 LEU 65 HB2 -0.04 -0.06 -0.02 -0.04 1.64 1.47 2bz7A1 LEU 65 HB3 -0.05 0.13 -0.01 -0.04 1.64 1.66 2bz7A1 LEU 65 HG -0.06 -0.05 -0.51 -0.04 1.64 0.97 2bz7A1 LEU 65 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.70 2bz7A1 LEU 65 HD23 -0.08 0.02 -0.22 -0.04 0.89 0.57 2bz7A1 LEU 66 H -0.01 0.61 0.35 -0.55 8.37 8.78 2bz7A1 LEU 66 HA 0.03 0.20 0.78 -0.75 4.35 4.59 2bz7A1 LEU 66 HB2 0.07 -0.09 0.13 -0.04 1.64 1.70 2bz7A1 LEU 66 HB3 0.07 0.13 0.11 -0.04 1.64 1.92 2bz7A1 LEU 66 HG 0.01 -0.08 0.03 -0.04 1.64 1.55 2bz7A1 LEU 66 HD13 0.13 -0.00 -0.17 -0.04 0.93 0.85 2bz7A1 LEU 66 HD23 0.10 -0.01 -0.35 -0.04 0.89 0.60 2bz7A1 SER 67 H 0.03 0.71 0.20 -0.55 8.46 8.86 2bz7A1 SER 67 HA 0.01 0.21 0.50 -0.75 4.49 4.45 2bz7A1 SER 67 HB2 0.00 -0.09 0.16 -0.04 3.95 3.98 2bz7A1 SER 67 HB3 -0.00 0.15 -0.16 -0.04 3.93 3.88 2bz7A1 GLU 68 H 0.01 0.17 0.08 -0.55 8.60 8.32 2bz7A1 GLU 68 HA 0.03 0.17 0.49 -0.75 4.29 4.22 2bz7A1 GLU 68 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 2bz7A1 GLU 68 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 2bz7A1 GLU 68 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.28 2bz7A1 GLU 68 HG3 0.02 0.02 0.01 -0.04 2.34 2.34 2bz7A1 ASP 69 H 0.01 -0.03 -0.21 -0.55 8.40 7.63 2bz7A1 ASP 69 HA 0.02 0.12 0.58 -0.75 4.63 4.59 2bz7A1 ASP 69 HB2 0.01 -0.03 0.04 -0.04 2.71 2.70 2bz7A1 ASP 69 HB3 0.01 0.03 0.01 -0.04 2.70 2.72 2bz7A1 GLU 70 H 0.02 -0.02 -0.18 -0.55 8.60 7.88 2bz7A1 GLU 70 HA 0.04 0.20 0.82 -0.75 4.29 4.59 2bz7A1 GLU 70 HB2 0.03 0.01 0.07 -0.04 2.09 2.16 2bz7A1 GLU 70 HB3 0.02 -0.04 0.20 -0.04 1.99 2.12 2bz7A1 GLU 70 HG2 0.05 -0.05 0.01 -0.04 2.34 2.32 2bz7A1 GLU 70 HG3 0.06 0.07 0.02 -0.04 2.34 2.45 2bz7A1 PRO 71 HA 0.06 0.18 0.55 -0.51 4.44 4.72 2bz7A1 PRO 71 HB2 0.05 -0.02 0.02 -0.04 2.28 2.30 2bz7A1 PRO 71 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 2bz7A1 PRO 71 HG2 0.04 -0.04 0.08 -0.04 2.03 2.08 2bz7A1 PRO 71 HG3 0.03 0.06 0.04 -0.04 2.03 2.12 2bz7A1 PRO 71 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 2bz7A1 PRO 71 HD3 0.03 0.35 -0.31 -0.04 3.65 3.68 2bz7A1 SER 72 H 0.08 0.12 0.04 -0.55 8.46 8.15 2bz7A1 SER 72 HA 0.15 0.30 1.24 -0.75 4.49 5.44 2bz7A1 SER 72 HB2 0.11 0.15 0.11 -0.04 3.95 4.29 2bz7A1 SER 72 HB3 0.09 -0.08 -0.11 -0.04 3.93 3.79 2bz7A1 PHE 73 H 0.26 0.71 0.36 -0.55 8.34 9.12 2bz7A1 PHE 73 HA 0.05 0.08 0.73 -0.75 4.62 4.72 2bz7A1 PHE 73 HB2 0.03 0.02 -0.15 -0.04 3.15 3.01 2bz7A1 PHE 73 HB3 0.08 -0.03 0.03 -0.04 3.06 3.10 2bz7A1 PHE 73 HD2 0.01 -0.05 -0.10 -0.04 7.28 7.09 2bz7A1 PHE 73 HE2 0.02 0.18 -0.15 -0.04 7.38 7.38 2bz7A1 PHE 73 HZ 0.02 0.12 -0.58 -0.04 7.32 6.84 2bz7A1 LYS 74 H -0.55 0.19 0.14 -0.55 8.42 7.64 2bz7A1 LYS 74 HA -0.13 0.37 1.12 -0.75 4.32 4.93 2bz7A1 LYS 74 HB2 -0.19 -0.03 0.08 -0.04 1.87 1.69 2bz7A1 LYS 74 HB3 -0.14 0.02 -0.08 -0.04 1.79 1.56 2bz7A1 LYS 74 HG2 -0.07 0.04 -0.15 -0.04 1.46 1.24 2bz7A1 LYS 74 HG3 -0.05 -0.08 -0.44 -0.04 1.46 0.84 2bz7A1 LYS 74 HD2 -0.06 0.00 -0.07 -0.04 1.69 1.52 2bz7A1 LYS 74 HD3 -0.04 0.01 -0.10 -0.04 1.68 1.51 2bz7A1 LYS 74 HE2 -0.01 -0.02 -0.20 -0.04 2.99 2.73 2bz7A1 LYS 74 HE3 -0.06 -0.00 -0.06 -0.04 2.99 2.83 2bz7A1 ALA 75 H -0.04 0.69 0.35 -0.55 8.40 8.86 2bz7A1 ALA 75 HA -0.14 0.20 0.96 -0.75 4.34 4.60 2bz7A1 ALA 75 HB3 0.32 0.03 0.03 -0.04 1.41 1.75 2bz7A1 LYS 76 H -0.07 0.27 0.07 -0.55 8.42 8.14 2bz7A1 LYS 76 HA -0.05 0.26 0.80 -0.75 4.32 4.56 2bz7A1 LYS 76 HB2 -0.06 -0.01 0.04 -0.04 1.87 1.79 2bz7A1 LYS 76 HB3 -0.06 -0.04 -0.14 -0.04 1.79 1.51 2bz7A1 LYS 76 HG2 -0.05 0.12 -0.29 -0.04 1.46 1.20 2bz7A1 LYS 76 HG3 -0.07 -0.06 -0.36 -0.04 1.46 0.93 2bz7A1 LYS 76 HD2 -0.05 -0.04 -0.08 -0.04 1.69 1.48 2bz7A1 LYS 76 HD3 -0.04 0.02 -0.08 -0.04 1.68 1.54 2bz7A1 LYS 76 HE2 -0.05 -0.04 -0.09 -0.04 2.99 2.77 2bz7A1 LYS 76 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.81 2bz7A1 VAL 77 H -0.07 0.34 0.00 -0.55 8.24 7.96 2bz7A1 VAL 77 HA -0.18 0.13 0.81 -0.75 4.13 4.14 2bz7A1 VAL 77 HB -0.17 0.04 -0.03 -0.04 2.12 1.92 2bz7A1 VAL 77 HG13 -0.51 0.00 -0.15 -0.04 0.97 0.27 2bz7A1 VAL 77 HG23 -0.51 0.02 -0.28 -0.04 0.95 0.14 2bz7A1 SER 78 H -0.09 0.16 0.07 -0.55 8.46 8.05 2bz7A1 SER 78 HA -0.02 0.00 0.56 -0.75 4.49 4.27 2bz7A1 SER 78 HB2 -0.04 -0.01 0.02 -0.04 3.95 3.89 2bz7A1 SER 78 HB3 -0.02 0.02 -0.04 -0.04 3.93 3.85 2bz7A1 THR 79 H -0.04 0.02 -0.05 -0.55 8.28 7.66 2bz7A1 THR 79 HA 0.03 0.16 0.53 -0.75 4.39 4.36 2bz7A1 THR 79 HB 0.09 -0.02 0.06 -0.04 4.32 4.41 2bz7A1 THR 79 HG23 0.08 0.06 -0.06 -0.04 1.22 1.26 2bz7A1 PRO 80 HA 0.07 0.14 0.43 -0.51 4.44 4.58 2bz7A1 PRO 80 HB2 0.02 -0.04 0.07 -0.04 2.28 2.28 2bz7A1 PRO 80 HB3 0.02 0.11 0.14 -0.04 2.02 2.26 2bz7A1 PRO 80 HG2 0.02 0.00 0.11 -0.04 2.03 2.12 2bz7A1 PRO 80 HG3 0.02 0.00 0.08 -0.04 2.03 2.09 2bz7A1 PRO 80 HD2 0.03 0.03 0.22 -0.04 3.68 3.92 2bz7A1 PRO 80 HD3 0.03 0.25 0.35 -0.04 3.65 4.23 2bz7A1 GLY 81 H 0.02 0.44 0.39 -0.55 8.43 8.74 2bz7A1 GLY 81 HA2 -0.12 -0.02 0.41 -0.51 4.01 3.76 2bz7A1 GLY 81 HA3 -0.25 0.14 0.46 -0.51 4.01 3.85 2bz7A1 THR 82 H -0.37 0.18 0.20 -0.55 8.28 7.74 2bz7A1 THR 82 HA -0.15 0.32 1.10 -0.75 4.39 4.91 2bz7A1 THR 82 HB -0.12 -0.03 0.11 -0.04 4.32 4.23 2bz7A1 THR 82 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.06 2bz7A1 TYR 83 H 0.12 0.68 0.37 -0.55 8.29 8.91 2bz7A1 TYR 83 HA 0.10 0.13 0.88 -0.75 4.56 4.91 2bz7A1 TYR 83 HB2 0.24 -0.03 0.01 -0.04 3.06 3.25 2bz7A1 TYR 83 HB3 0.22 0.08 0.04 -0.04 2.98 3.27 2bz7A1 TYR 83 HD2 0.03 0.06 -0.09 -0.04 7.15 7.11 2bz7A1 TYR 83 HE2 -0.02 0.03 -0.14 -0.04 6.85 6.69 2bz7A1 THR 84 H 0.25 0.19 0.21 -0.55 8.28 8.39 2bz7A1 THR 84 HA -0.04 0.31 1.14 -0.75 4.39 5.05 2bz7A1 THR 84 HB 0.09 -0.08 0.14 -0.04 4.32 4.43 2bz7A1 THR 84 HG23 -0.05 0.04 0.00 -0.04 1.22 1.17 2bz7A1 PHE 85 H -0.66 0.61 0.31 -0.55 8.34 8.04 2bz7A1 PHE 85 HA -0.22 0.12 0.91 -0.75 4.62 4.67 2bz7A1 PHE 85 HB2 -0.89 0.01 -0.13 -0.04 3.15 2.11 2bz7A1 PHE 85 HB3 -1.39 -0.00 -0.20 -0.04 3.06 1.42 2bz7A1 PHE 85 HD2 -0.50 0.00 -0.38 -0.04 7.28 6.36 2bz7A1 PHE 85 HE2 -1.08 0.04 -0.40 -0.04 7.38 5.90 2bz7A1 PHE 85 HZ -0.14 0.08 -0.23 -0.04 7.32 6.99 2bz7A1 TYR 86 H -0.40 0.71 0.35 -0.55 8.29 8.39 2bz7A1 TYR 86 HA 0.13 0.23 0.88 -0.75 4.56 5.05 2bz7A1 TYR 86 HB2 0.05 0.09 0.05 -0.04 3.06 3.21 2bz7A1 TYR 86 HB3 -0.01 -0.01 -0.16 -0.04 2.98 2.77 2bz7A1 TYR 86 HD2 0.01 -0.01 -0.47 -0.04 7.15 6.63 2bz7A1 TYR 86 HE2 0.00 -0.03 -0.23 -0.04 6.85 6.55 2bz7A1 CYS 87 H 0.36 0.58 0.16 -0.55 8.50 9.04 2bz7A1 CYS 87 HA 0.08 0.17 0.70 -0.75 4.58 4.78 2bz7A1 CYS 87 HB2 0.01 0.15 0.06 -0.04 2.97 3.15 2bz7A1 CYS 87 HB3 0.12 0.00 0.07 -0.04 2.97 3.13 2bz7A1 THR 88 H 0.01 0.16 -0.06 -0.55 8.28 7.84 2bz7A1 THR 88 HA 0.24 0.04 0.29 -0.75 4.39 4.20 2bz7A1 THR 88 HB -0.03 0.06 0.10 -0.04 4.32 4.41 2bz7A1 THR 88 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 2bz7A1 PRO 89 HA -0.19 0.09 0.47 -0.51 4.44 4.30 2bz7A1 PRO 89 HB2 -0.84 0.07 -0.06 -0.04 2.28 1.42 2bz7A1 PRO 89 HB3 -0.29 0.04 0.06 -0.04 2.02 1.79 2bz7A1 PRO 89 HG2 -0.28 0.03 0.00 -0.04 2.03 1.74 2bz7A1 PRO 89 HG3 -0.20 0.11 -0.06 -0.04 2.03 1.83 2bz7A1 PRO 89 HD2 -0.06 -0.08 0.02 -0.04 3.68 3.52 2bz7A1 PRO 89 HD3 -0.10 0.20 0.05 -0.04 3.65 3.76 2bz7A1 HIS 90 H -0.15 0.12 -0.38 -0.55 8.41 7.46 2bz7A1 HIS 90 HA -0.20 0.16 0.77 -0.75 4.63 4.61 2bz7A1 HIS 90 HB2 -0.13 0.03 0.05 -0.04 3.26 3.17 2bz7A1 HIS 90 HB3 -0.29 -0.01 0.16 -0.04 3.20 3.01 2bz7A1 HIS 90 HD2 -1.12 -0.00 -0.06 -0.04 6.97 5.74 2bz7A1 HIS 90 HE1 -0.37 0.25 -0.02 -0.04 7.75 7.58 2bz7A1 LYS 91 H 0.00 0.42 -0.33 -0.55 8.42 7.95 2bz7A1 LYS 91 HA 0.08 0.07 0.34 -0.75 4.32 4.05 2bz7A1 LYS 91 HB2 0.05 0.16 0.09 -0.04 1.87 2.13 2bz7A1 LYS 91 HB3 -0.07 -0.04 0.08 -0.04 1.79 1.73 2bz7A1 LYS 91 HG2 -0.18 -0.03 -0.15 -0.04 1.46 1.06 2bz7A1 LYS 91 HG3 -0.30 -0.01 -0.05 -0.04 1.46 1.06 2bz7A1 LYS 91 HD2 -0.50 0.01 -0.07 -0.04 1.69 1.09 2bz7A1 LYS 91 HD3 -0.27 -0.02 -0.07 -0.04 1.68 1.29 2bz7A1 LYS 91 HE2 -1.48 -0.00 -0.10 -0.04 2.99 1.36 2bz7A1 LYS 91 HE3 -0.77 -0.01 -0.08 -0.04 2.99 2.09 2bz7A1 SER 92 H -0.02 0.18 -0.07 -0.55 8.46 8.00 2bz7A1 SER 92 HA -0.01 0.09 0.52 -0.75 4.49 4.34 2bz7A1 SER 92 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 2bz7A1 SER 92 HB3 -0.00 0.02 0.10 -0.04 3.93 4.00 2bz7A1 ALA 93 H 0.07 0.14 -0.45 -0.55 8.40 7.61 2bz7A1 ALA 93 HA 0.12 0.07 0.50 -0.75 4.34 4.27 2bz7A1 ALA 93 HB3 0.31 0.01 0.14 -0.04 1.41 1.84 2bz7A1 ASN 94 H 0.06 0.31 -0.76 -0.55 8.53 7.59 2bz7A1 ASN 94 HA 0.04 0.05 0.24 -0.75 4.76 4.33 2bz7A1 ASN 94 HB2 0.04 -0.02 -0.56 -0.04 2.88 2.30 2bz7A1 ASN 94 HB3 0.04 0.03 0.19 -0.04 2.79 3.01 2bz7A1 ASN 94 HD21 0.00 -0.06 0.03 -0.04 7.03 6.97 2bz7A1 ASN 94 HD22 0.02 0.01 0.15 -0.04 7.74 7.87 2bz7A1 MET 95 H 0.11 0.28 -0.16 -0.55 8.47 8.15 2bz7A1 MET 95 HA 0.07 0.19 0.60 -0.75 4.52 4.63 2bz7A1 MET 95 HB2 0.11 0.08 -0.01 -0.04 2.15 2.29 2bz7A1 MET 95 HB3 0.13 -0.12 0.01 -0.04 2.03 2.00 2bz7A1 MET 95 HG2 -0.17 -0.09 -0.25 -0.04 2.63 2.07 2bz7A1 MET 95 HG3 -0.23 0.03 -0.41 -0.04 2.56 1.90 2bz7A1 MET 95 HE3 -1.20 0.02 -0.24 -0.04 2.10 0.64 2bz7A1 LYS 96 H 0.15 0.37 0.36 -0.55 8.42 8.75 2bz7A1 LYS 96 HA 0.13 0.12 0.98 -0.75 4.32 4.80 2bz7A1 LYS 96 HB2 -0.07 0.10 0.16 -0.04 1.87 2.02 2bz7A1 LYS 96 HB3 0.07 -0.04 -0.32 -0.04 1.79 1.46 2bz7A1 LYS 96 HG2 0.01 0.14 -0.05 -0.04 1.46 1.52 2bz7A1 LYS 96 HG3 -0.05 -0.03 -0.13 -0.04 1.46 1.20 2bz7A1 LYS 96 HD2 0.00 -0.01 -0.11 -0.04 1.69 1.52 2bz7A1 LYS 96 HD3 0.01 -0.02 -0.13 -0.04 1.68 1.50 2bz7A1 LYS 96 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2bz7A1 LYS 96 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2bz7A1 GLY 97 H -0.79 0.62 0.42 -0.55 8.43 8.13 2bz7A1 GLY 97 HA2 -0.31 0.23 0.89 -0.51 4.01 4.32 2bz7A1 GLY 97 HA3 -0.94 -0.01 0.32 -0.51 4.01 2.87 2bz7A1 THR 98 H -0.18 0.66 0.40 -0.55 8.28 8.61 2bz7A1 THR 98 HA -0.12 0.27 1.19 -0.75 4.39 4.97 2bz7A1 THR 98 HB 0.01 0.01 0.09 -0.04 4.32 4.39 2bz7A1 THR 98 HG23 -0.08 -0.00 -0.11 -0.04 1.22 0.99 2bz7A1 LEU 99 H 0.26 0.80 0.36 -0.55 8.37 9.25 2bz7A1 LEU 99 HA 0.25 0.26 0.98 -0.75 4.35 5.09 2bz7A1 LEU 99 HB2 0.69 -0.02 -0.14 -0.04 1.64 2.13 2bz7A1 LEU 99 HB3 0.50 -0.08 0.06 -0.04 1.64 2.08 2bz7A1 LEU 99 HG 0.34 0.01 -0.16 -0.04 1.64 1.79 2bz7A1 LEU 99 HD13 0.17 -0.01 -0.21 -0.04 0.93 0.85 2bz7A1 LEU 99 HD23 0.15 0.03 -0.20 -0.04 0.89 0.83 2bz7A1 THR 100 H 0.11 0.70 0.35 -0.55 8.28 8.90 2bz7A1 THR 100 HA 0.06 0.27 1.17 -0.75 4.39 5.13 2bz7A1 THR 100 HB 0.04 -0.06 0.13 -0.04 4.32 4.39 2bz7A1 THR 100 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 2bz7A1 VAL 101 H 0.09 0.75 0.32 -0.55 8.24 8.85 2bz7A1 VAL 101 HA 0.07 0.21 0.83 -0.75 4.13 4.48 2bz7A1 VAL 101 HB 0.18 0.02 0.08 -0.04 2.12 2.36 2bz7A1 VAL 101 HG13 0.05 -0.03 -0.44 -0.04 0.97 0.51 2bz7A1 VAL 101 HG23 0.18 0.01 -0.26 -0.04 0.95 0.83 2bz7A1 LYS 102 H 0.03 0.80 0.24 -0.55 8.42 8.94 2bz7A1 LYS 102 HA 0.02 0.13 0.42 -0.75 4.32 4.13 2bz7A1 LYS 102 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 2bz7A1 LYS 102 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 2bz7A1 LYS 102 HG2 0.02 0.08 -0.10 -0.04 1.46 1.41 2bz7A1 LYS 102 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.37 2bz7A1 LYS 102 HD2 0.02 -0.00 -0.37 -0.04 1.69 1.29 2bz7A1 LYS 102 HD3 0.02 -0.01 -0.15 -0.04 1.68 1.50 2bz7A1 LYS 102 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2bz7A1 LYS 102 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95