============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 9 0.840 3.185 24.522 0.580 -99.200 -91.000 PHE 14 1.000 10.435 24.662 14.311 -99.200 -91.000 PHE 16 1.000 12.070 29.177 15.173 -99.200 -91.000 TRP 34 1.040 2.902 21.814 14.376 -99.200 -91.000 TRP6 34 1.020 4.291 20.349 13.424 -99.200 -91.000 PHE 38 1.000 4.178 31.758 10.501 -99.200 -91.000 PHE 40 1.000 0.533 41.815 15.240 -99.200 -91.000 HIS 53 0.900 -11.269 33.403 14.297 -99.200 -91.000 PHE 73 1.000 6.266 28.591 13.927 -99.200 -91.000 PHE 88 1.000 -1.315 37.616 21.792 -99.200 -91.000 TYR 92 0.840 -6.260 35.647 23.051 -99.200 -91.000 PHE 96 1.000 0.919 29.182 28.016 -99.200 -91.000 TRP 99 1.040 -1.131 27.714 21.357 -99.200 -91.000 TRP6 99 1.020 -3.345 28.492 21.362 -99.200 -91.000 PHE 101 1.000 0.698 31.556 22.330 -99.200 -91.000 TYR 105 0.840 11.463 33.421 15.870 -99.200 -91.000 PHE 113 1.000 9.997 27.932 10.299 -99.200 -91.000 PHE 118 1.000 4.455 26.616 8.283 -99.200 -91.000 HIS 133 0.900 -1.698 41.473 1.651 -99.200 -91.000 PHE 137 1.000 -6.033 29.443 12.839 -99.200 -91.000 TYR 138 0.840 0.127 28.179 6.847 -99.200 -91.000 TYR 150 0.840 -7.329 23.759 7.451 -99.200 -91.000 TYR 158 0.840 -13.575 27.517 14.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xzoA1 GLN 3 HA 0.00 -0.12 0.21 -0.75 4.36 3.70 1xzoA1 GLN 3 HB2 0.00 -0.01 0.05 -0.04 2.15 2.16 1xzoA1 GLN 3 HB3 0.00 0.01 -0.10 -0.04 2.02 1.89 1xzoA1 GLN 3 HG2 0.00 -0.03 0.02 -0.04 2.40 2.36 1xzoA1 GLN 3 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.32 1xzoA1 GLN 3 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.83 1xzoA1 GLN 3 HE22 0.01 -0.00 -0.08 -0.04 7.69 7.57 1xzoA1 GLN 4 H -0.00 0.07 0.08 -0.55 8.47 8.07 1xzoA1 GLN 4 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.90 1xzoA1 GLN 4 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 1xzoA1 ILE 5 H -0.00 0.18 0.11 -0.55 8.25 7.99 1xzoA1 ILE 5 HA -0.00 -0.01 0.48 -0.75 4.18 3.90 1xzoA1 ILE 5 HB 0.00 0.05 -0.00 -0.04 1.89 1.90 1xzoA1 ILE 5 HG12 0.00 -0.07 -0.01 -0.04 1.49 1.37 1xzoA1 ILE 5 HG13 -0.00 -0.01 -0.07 -0.04 1.21 1.09 1xzoA1 ILE 5 HG23 -0.01 0.02 0.05 -0.04 0.93 0.94 1xzoA1 ILE 5 HD13 -0.03 0.03 -0.41 -0.04 0.88 0.42 1xzoA1 LYS 6 H -0.01 0.02 0.11 -0.55 8.42 7.99 1xzoA1 LYS 6 HA -0.01 0.06 0.15 -0.75 4.32 3.77 1xzoA1 LYS 6 HB2 -0.02 -0.00 0.14 -0.04 1.87 1.94 1xzoA1 LYS 6 HB3 -0.02 -0.13 0.21 -0.04 1.79 1.80 1xzoA1 LYS 6 HG2 -0.01 0.00 0.05 -0.04 1.46 1.46 1xzoA1 LYS 6 HG3 -0.00 0.06 0.10 -0.04 1.46 1.57 1xzoA1 LYS 6 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1xzoA1 LYS 6 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1xzoA1 LYS 6 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 1xzoA1 LYS 6 HE3 0.02 -0.03 0.01 -0.04 2.99 2.96 1xzoA1 ASP 7 H -0.04 0.07 0.04 -0.55 8.40 7.92 1xzoA1 ASP 7 HA -0.03 0.21 0.79 -0.75 4.63 4.84 1xzoA1 ASP 7 HB2 -0.04 -0.06 0.22 -0.04 2.71 2.79 1xzoA1 ASP 7 HB3 -0.03 0.05 0.10 -0.04 2.70 2.78 1xzoA1 PRO 8 HA -0.10 0.27 0.51 -0.51 4.44 4.60 1xzoA1 PRO 8 HB2 -0.08 -0.05 0.03 -0.04 2.28 2.14 1xzoA1 PRO 8 HB3 -0.06 -0.02 0.04 -0.04 2.02 1.93 1xzoA1 PRO 8 HG2 -0.05 -0.02 0.06 -0.04 2.03 1.99 1xzoA1 PRO 8 HG3 -0.04 0.06 0.04 -0.04 2.03 2.06 1xzoA1 PRO 8 HD2 -0.04 0.03 0.28 -0.04 3.68 3.91 1xzoA1 PRO 8 HD3 -0.04 0.49 -0.23 -0.04 3.65 3.84 1xzoA1 LEU 9 H -0.20 0.42 0.24 -0.55 8.37 8.29 1xzoA1 LEU 9 HA -0.26 0.06 0.32 -0.75 4.35 3.72 1xzoA1 LEU 9 HB2 -0.50 0.04 -0.19 -0.04 1.64 0.94 1xzoA1 LEU 9 HB3 -1.39 -0.03 -0.06 -0.04 1.64 0.12 1xzoA1 LEU 9 HG -0.22 0.09 -0.02 -0.04 1.64 1.45 1xzoA1 LEU 9 HD13 -0.17 -0.03 -0.19 -0.04 0.93 0.49 1xzoA1 LEU 9 HD23 -0.15 0.01 -0.00 -0.04 0.89 0.70 1xzoA1 ASN 10 H -0.21 0.13 0.03 -0.55 8.53 7.93 1xzoA1 ASN 10 HA -0.10 -0.01 0.17 -0.75 4.76 4.06 1xzoA1 ASN 10 HB2 -0.06 0.17 -0.21 -0.04 2.88 2.74 1xzoA1 ASN 10 HB3 -0.03 -0.06 0.16 -0.04 2.79 2.81 1xzoA1 ASN 10 HD21 -0.03 -0.02 -0.04 -0.04 7.03 6.89 1xzoA1 ASN 10 HD22 -0.03 -0.01 -0.06 -0.04 7.74 7.60 1xzoA1 TYR 11 H -0.37 0.10 -0.15 -0.55 8.29 7.32 1xzoA1 TYR 11 HA -0.07 0.14 0.49 -0.75 4.56 4.35 1xzoA1 TYR 11 HB2 -0.18 0.02 0.05 -0.04 3.06 2.91 1xzoA1 TYR 11 HB3 -0.15 0.09 0.08 -0.04 2.98 2.95 1xzoA1 TYR 11 HD2 -0.06 0.04 -0.10 -0.04 7.15 6.99 1xzoA1 TYR 11 HE2 0.04 0.02 -0.09 -0.04 6.85 6.77 1xzoA1 GLU 12 H 0.01 0.16 0.18 -0.55 8.60 8.40 1xzoA1 GLU 12 HA -0.02 0.16 0.87 -0.75 4.29 4.55 1xzoA1 GLU 12 HB2 -0.02 -0.06 0.15 -0.04 2.09 2.12 1xzoA1 GLU 12 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.95 1xzoA1 GLU 12 HG2 -0.00 -0.06 -0.00 -0.04 2.34 2.24 1xzoA1 GLU 12 HG3 -0.00 0.05 -0.05 -0.04 2.34 2.29 1xzoA1 VAL 13 H -0.03 0.58 0.27 -0.55 8.24 8.51 1xzoA1 VAL 13 HA -0.30 -0.03 0.55 -0.75 4.13 3.60 1xzoA1 VAL 13 HB 0.17 0.04 0.12 -0.04 2.12 2.41 1xzoA1 VAL 13 HG13 0.32 0.03 -0.10 -0.04 0.97 1.18 1xzoA1 VAL 13 HG23 -0.20 -0.01 -0.11 -0.04 0.95 0.59 1xzoA1 GLU 14 H -0.14 0.04 0.14 -0.55 8.60 8.10 1xzoA1 GLU 14 HA 0.06 0.11 0.55 -0.75 4.29 4.26 1xzoA1 GLU 14 HB2 0.21 -0.07 0.09 -0.04 2.09 2.28 1xzoA1 GLU 14 HB3 0.15 0.05 0.06 -0.04 1.99 2.21 1xzoA1 GLU 14 HG2 -0.10 0.09 0.01 -0.04 2.34 2.30 1xzoA1 GLU 14 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 1xzoA1 PRO 15 HA -0.00 -0.05 0.56 -0.51 4.44 4.44 1xzoA1 PRO 15 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.24 1xzoA1 PRO 15 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1xzoA1 PRO 15 HG2 0.04 -0.00 0.09 -0.04 2.03 2.12 1xzoA1 PRO 15 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1xzoA1 PRO 15 HD2 0.07 0.06 0.22 -0.04 3.68 3.99 1xzoA1 PRO 15 HD3 0.05 0.21 0.17 -0.04 3.65 4.04 1xzoA1 PHE 16 H -0.33 0.12 0.29 -0.55 8.34 7.87 1xzoA1 PHE 16 HA -0.28 0.11 0.35 -0.75 4.62 4.05 1xzoA1 PHE 16 HB2 -1.70 -0.02 -0.00 -0.04 3.15 1.39 1xzoA1 PHE 16 HB3 -0.64 0.18 -0.16 -0.04 3.06 2.40 1xzoA1 PHE 16 HD2 -0.44 0.19 -0.21 -0.04 7.28 6.78 1xzoA1 PHE 16 HE2 0.18 0.06 -0.23 -0.04 7.38 7.35 1xzoA1 PHE 16 HZ 0.09 0.07 -0.29 -0.04 7.32 7.14 1xzoA1 THR 17 H -0.15 0.27 0.07 -0.55 8.28 7.92 1xzoA1 THR 17 HA -0.15 0.24 0.58 -0.75 4.39 4.31 1xzoA1 THR 17 HB 0.01 -0.01 0.13 -0.04 4.32 4.40 1xzoA1 THR 17 HG23 0.02 0.01 -0.13 -0.04 1.22 1.07 1xzoA1 PHE 18 H 0.29 0.59 0.27 -0.55 8.34 8.94 1xzoA1 PHE 18 HA 0.21 0.24 0.91 -0.75 4.62 5.23 1xzoA1 PHE 18 HB2 0.31 -0.02 -0.03 -0.04 3.15 3.38 1xzoA1 PHE 18 HB3 0.32 0.12 0.11 -0.04 3.06 3.56 1xzoA1 PHE 18 HD2 0.19 0.16 -0.13 -0.04 7.28 7.46 1xzoA1 PHE 18 HE2 -0.68 0.00 -0.11 -0.04 7.38 6.55 1xzoA1 PHE 18 HZ -0.87 -0.00 -0.13 -0.04 7.32 6.28 1xzoA1 GLN 19 H 0.20 0.74 0.36 -0.55 8.47 9.23 1xzoA1 GLN 19 HA 0.10 0.30 0.87 -0.75 4.36 4.87 1xzoA1 GLN 19 HB2 0.03 -0.08 -0.04 -0.04 2.15 2.02 1xzoA1 GLN 19 HB3 0.03 -0.03 -0.15 -0.04 2.02 1.82 1xzoA1 GLN 19 HG2 0.05 0.08 -0.30 -0.04 2.40 2.19 1xzoA1 GLN 19 HG3 0.10 -0.03 -0.35 -0.04 2.39 2.06 1xzoA1 GLN 19 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.89 1xzoA1 GLN 19 HE22 0.03 0.03 -0.06 -0.04 7.69 7.65 1xzoA1 ASN 20 H 0.04 0.66 0.24 -0.55 8.53 8.92 1xzoA1 ASN 20 HA 0.06 0.45 0.68 -0.75 4.76 5.19 1xzoA1 ASN 20 HB2 0.03 -0.06 0.19 -0.04 2.88 3.00 1xzoA1 ASN 20 HB3 0.05 0.09 -0.00 -0.04 2.79 2.88 1xzoA1 ASN 20 HD21 -0.02 0.03 -0.00 -0.04 7.03 6.99 1xzoA1 ASN 20 HD22 0.00 0.10 -0.01 -0.04 7.74 7.79 1xzoA1 GLN 21 H -0.04 0.17 0.27 -0.55 8.47 8.32 1xzoA1 GLN 21 HA -0.06 0.06 0.64 -0.75 4.36 4.25 1xzoA1 GLN 21 HB2 -0.20 0.06 0.05 -0.04 2.15 2.02 1xzoA1 GLN 21 HB3 -0.12 0.01 0.10 -0.04 2.02 1.97 1xzoA1 GLN 21 HG2 -0.47 0.03 -0.24 -0.04 2.40 1.68 1xzoA1 GLN 21 HG3 -1.09 0.07 -0.03 -0.04 2.39 1.29 1xzoA1 GLN 21 HE21 -0.16 0.13 0.14 -0.04 6.97 7.04 1xzoA1 GLN 21 HE22 -0.54 0.03 0.03 -0.04 7.69 7.17 1xzoA1 ASP 22 H -0.11 0.01 -0.24 -0.55 8.40 7.51 1xzoA1 ASP 22 HA -0.09 0.21 0.73 -0.75 4.63 4.73 1xzoA1 ASP 22 HB2 -0.08 -0.07 0.04 -0.04 2.71 2.56 1xzoA1 ASP 22 HB3 -0.06 0.06 0.12 -0.04 2.70 2.78 1xzoA1 GLY 23 H -0.04 0.44 -0.39 -0.55 8.43 7.90 1xzoA1 GLY 23 HA2 -0.01 0.05 0.25 -0.51 4.01 3.80 1xzoA1 GLY 23 HA3 -0.02 0.11 0.45 -0.51 4.01 4.04 1xzoA1 LYS 24 H -0.01 -0.08 -0.25 -0.55 8.42 7.51 1xzoA1 LYS 24 HA 0.00 0.17 0.63 -0.75 4.32 4.36 1xzoA1 LYS 24 HB2 -0.01 -0.11 0.03 -0.04 1.87 1.73 1xzoA1 LYS 24 HB3 -0.00 0.14 0.01 -0.04 1.79 1.89 1xzoA1 LYS 24 HG2 -0.01 0.07 -0.11 -0.04 1.46 1.37 1xzoA1 LYS 24 HG3 -0.03 -0.07 -0.12 -0.04 1.46 1.20 1xzoA1 ASN 25 H 0.01 0.14 0.15 -0.55 8.53 8.28 1xzoA1 ASN 25 HA 0.06 0.26 0.74 -0.75 4.76 5.06 1xzoA1 ASN 25 HB2 0.00 -0.03 0.09 -0.04 2.88 2.90 1xzoA1 ASN 25 HB3 0.00 -0.01 -0.12 -0.04 2.79 2.63 1xzoA1 ASN 25 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 1xzoA1 ASN 25 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1xzoA1 VAL 26 H 0.09 0.75 0.34 -0.55 8.24 8.87 1xzoA1 VAL 26 HA -0.04 0.12 0.79 -0.75 4.13 4.25 1xzoA1 VAL 26 HB 0.15 -0.05 -0.07 -0.04 2.12 2.11 1xzoA1 VAL 26 HG13 0.02 0.01 -0.21 -0.04 0.97 0.74 1xzoA1 VAL 26 HG23 0.02 0.02 -0.31 -0.04 0.95 0.64 1xzoA1 SER 27 H -0.18 0.23 0.13 -0.55 8.46 8.09 1xzoA1 SER 27 HA -0.72 0.32 0.96 -0.75 4.49 4.30 1xzoA1 SER 27 HB2 -0.32 0.07 0.17 -0.04 3.95 3.84 1xzoA1 SER 27 HB3 -0.19 0.02 -0.03 -0.04 3.93 3.69 1xzoA1 LEU 28 H -1.40 0.37 0.26 -0.55 8.37 7.06 1xzoA1 LEU 28 HA -0.36 0.12 0.34 -0.75 4.35 3.69 1xzoA1 LEU 28 HB2 -0.22 0.10 0.08 -0.04 1.64 1.55 1xzoA1 LEU 28 HB3 -0.26 -0.14 0.16 -0.04 1.64 1.36 1xzoA1 LEU 28 HG 0.10 0.11 -0.20 -0.04 1.64 1.61 1xzoA1 LEU 28 HD13 0.02 -0.01 -0.35 -0.04 0.93 0.54 1xzoA1 LEU 28 HD23 0.38 0.00 -0.07 -0.04 0.89 1.16 1xzoA1 GLU 29 H -0.25 0.06 -0.15 -0.55 8.60 7.72 1xzoA1 GLU 29 HA -0.07 0.13 0.37 -0.75 4.29 3.96 1xzoA1 GLU 29 HB2 -0.10 -0.02 0.07 -0.04 2.09 2.01 1xzoA1 GLU 29 HB3 -0.11 -0.04 -0.00 -0.04 1.99 1.79 1xzoA1 GLU 29 HG2 -0.05 0.06 -0.13 -0.04 2.34 2.17 1xzoA1 GLU 29 HG3 -0.04 0.03 0.03 -0.04 2.34 2.32 1xzoA1 SER 30 H -0.18 -0.01 -0.27 -0.55 8.46 7.45 1xzoA1 SER 30 HA -0.08 0.07 0.50 -0.75 4.49 4.23 1xzoA1 SER 30 HB2 -0.09 0.04 0.10 -0.04 3.95 3.96 1xzoA1 SER 30 HB3 -0.11 -0.11 0.11 -0.04 3.93 3.77 1xzoA1 LEU 31 H -0.20 0.31 -0.58 -0.55 8.37 7.36 1xzoA1 LEU 31 HA -0.18 0.09 0.59 -0.75 4.35 4.10 1xzoA1 LEU 31 HB2 -0.42 0.07 -0.01 -0.04 1.64 1.24 1xzoA1 LEU 31 HB3 -0.74 0.01 -0.03 -0.04 1.64 0.84 1xzoA1 LEU 31 HG -0.37 -0.04 -0.24 -0.04 1.64 0.95 1xzoA1 LEU 31 HD13 -0.91 -0.04 -0.25 -0.04 0.93 -0.31 1xzoA1 LEU 31 HD23 -0.55 0.00 -0.16 -0.04 0.89 0.14 1xzoA1 LYS 32 H -0.05 0.27 -0.29 -0.55 8.42 7.80 1xzoA1 LYS 32 HA 0.08 0.11 0.56 -0.75 4.32 4.31 1xzoA1 LYS 32 HB2 0.01 -0.08 0.17 -0.04 1.87 1.92 1xzoA1 LYS 32 HB3 -0.01 0.15 0.21 -0.04 1.79 2.09 1xzoA1 LYS 32 HG2 0.01 -0.05 -0.10 -0.04 1.46 1.28 1xzoA1 LYS 32 HG3 0.03 0.07 0.03 -0.04 1.46 1.55 1xzoA1 LYS 32 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1xzoA1 LYS 32 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 1xzoA1 LYS 32 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1xzoA1 LYS 32 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1xzoA1 GLY 33 H 0.08 0.82 0.43 -0.55 8.43 9.21 1xzoA1 GLY 33 HA2 0.05 -0.05 0.36 -0.51 4.01 3.86 1xzoA1 GLY 33 HA3 0.04 0.05 0.51 -0.51 4.01 4.10 1xzoA1 GLU 34 H 0.13 0.54 -0.22 -0.55 8.60 8.50 1xzoA1 GLU 34 HA 0.10 0.11 0.91 -0.75 4.29 4.66 1xzoA1 GLU 34 HB2 0.07 -0.05 -0.02 -0.04 2.09 2.05 1xzoA1 GLU 34 HB3 0.04 0.03 -0.19 -0.04 1.99 1.83 1xzoA1 VAL 35 H 0.12 0.17 0.12 -0.55 8.24 8.10 1xzoA1 VAL 35 HA 0.16 0.24 0.90 -0.75 4.13 4.67 1xzoA1 VAL 35 HB 0.07 0.04 0.15 -0.04 2.12 2.34 1xzoA1 VAL 35 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.85 1xzoA1 VAL 35 HG23 0.05 -0.00 -0.10 -0.04 0.95 0.85 1xzoA1 TRP 36 H -0.02 0.66 0.31 -0.55 7.97 8.37 1xzoA1 TRP 36 HA -0.02 0.17 0.58 -0.75 4.62 4.60 1xzoA1 TRP 36 HB2 -0.04 0.18 -0.05 -0.04 3.23 3.28 1xzoA1 TRP 36 HB3 0.02 -0.00 -0.31 -0.04 3.23 2.90 1xzoA1 TRP 36 HD1 -0.04 0.23 -0.28 -0.04 7.22 7.09 1xzoA1 TRP 36 HE1 0.25 -0.07 -0.24 -0.04 10.20 10.10 1xzoA1 TRP 36 HE3 0.06 0.05 -0.38 -0.04 7.59 7.28 1xzoA1 TRP 36 HZ2 0.39 -0.06 -0.17 -0.04 7.44 7.56 1xzoA1 TRP 36 HZ3 0.08 0.22 -0.14 -0.04 7.13 7.25 1xzoA1 TRP 36 HH2 0.16 -0.03 -0.14 -0.04 7.19 7.14 1xzoA1 LEU 37 H 0.18 0.60 0.44 -0.55 8.37 9.05 1xzoA1 LEU 37 HA -0.13 0.39 1.07 -0.75 4.35 4.93 1xzoA1 LEU 37 HB2 -0.23 -0.05 0.08 -0.04 1.64 1.41 1xzoA1 LEU 37 HB3 -0.22 -0.05 -0.00 -0.04 1.64 1.32 1xzoA1 LEU 37 HG -0.07 0.01 -0.20 -0.04 1.64 1.35 1xzoA1 LEU 37 HD13 -0.17 -0.01 -0.15 -0.04 0.93 0.56 1xzoA1 LEU 37 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 1xzoA1 ALA 38 H -0.03 0.47 0.43 -0.55 8.40 8.73 1xzoA1 ALA 38 HA -0.05 0.44 1.20 -0.75 4.34 5.17 1xzoA1 ALA 38 HB3 0.07 -0.01 -0.06 -0.04 1.41 1.37 1xzoA1 ASP 39 H -0.18 0.56 0.47 -0.55 8.40 8.70 1xzoA1 ASP 39 HA 0.14 0.21 0.58 -0.75 4.63 4.80 1xzoA1 ASP 39 HB2 0.31 -0.02 0.12 -0.04 2.71 3.08 1xzoA1 ASP 39 HB3 -0.02 0.04 -0.11 -0.04 2.70 2.56 1xzoA1 PHE 40 H 0.32 0.24 0.14 -0.55 8.34 8.49 1xzoA1 PHE 40 HA 0.23 0.30 0.90 -0.75 4.62 5.29 1xzoA1 PHE 40 HB2 0.17 -0.02 0.08 -0.04 3.15 3.34 1xzoA1 PHE 40 HB3 0.17 0.02 -0.04 -0.04 3.06 3.17 1xzoA1 PHE 40 HD2 0.15 0.04 -0.14 -0.04 7.28 7.29 1xzoA1 PHE 40 HE2 -0.44 0.02 -0.13 -0.04 7.38 6.78 1xzoA1 PHE 40 HZ -0.18 0.02 -0.13 -0.04 7.32 6.99 1xzoA1 ILE 41 H 0.24 0.61 0.18 -0.55 8.25 8.74 1xzoA1 ILE 41 HA 0.11 0.25 0.98 -0.75 4.18 4.76 1xzoA1 ILE 41 HB -0.11 0.08 0.02 -0.04 1.89 1.84 1xzoA1 ILE 41 HG23 0.17 -0.01 -0.37 -0.04 0.93 0.68 1xzoA1 PHE 42 H -0.67 0.37 0.17 -0.55 8.34 7.66 1xzoA1 PHE 42 HA -0.07 0.02 0.49 -0.75 4.62 4.32 1xzoA1 PHE 42 HB2 -0.03 -0.11 0.06 -0.04 3.15 3.03 1xzoA1 PHE 42 HB3 0.02 0.01 0.02 -0.04 3.06 3.07 1xzoA1 PHE 42 HD2 0.02 -0.07 -0.32 -0.04 7.28 6.87 1xzoA1 PHE 42 HE2 0.05 0.06 -0.15 -0.04 7.38 7.30 1xzoA1 PHE 42 HZ 0.05 0.17 -0.06 -0.04 7.32 7.44 1xzoA1 THR 43 H -0.01 0.06 0.08 -0.55 8.28 7.86 1xzoA1 THR 43 HA -0.79 0.22 0.37 -0.75 4.39 3.43 1xzoA1 THR 43 HB 0.02 0.09 -0.00 -0.04 4.32 4.38 1xzoA1 THR 43 HG23 -0.24 -0.01 -0.20 -0.04 1.22 0.73 1xzoA1 ASN 44 H 0.23 -0.01 -0.09 -0.55 8.53 8.11 1xzoA1 ASN 44 HA 0.11 0.17 0.46 -0.75 4.76 4.74 1xzoA1 ASN 44 HB2 0.07 -0.04 0.03 -0.04 2.88 2.90 1xzoA1 ASN 44 HB3 0.10 -0.06 0.17 -0.04 2.79 2.96 1xzoA1 CYS 45 H 0.15 0.44 0.11 -0.55 8.50 8.65 1xzoA1 CYS 45 HA 0.17 0.11 0.48 -0.75 4.58 4.57 1xzoA1 CYS 45 HB2 0.19 -0.05 -0.22 -0.04 2.97 2.84 1xzoA1 CYS 45 HB3 0.15 0.06 -0.16 -0.04 2.97 2.98 1xzoA1 GLU 46 H 0.08 0.12 0.06 -0.55 8.60 8.31 1xzoA1 GLU 46 HA 0.05 0.14 0.68 -0.75 4.29 4.41 1xzoA1 GLU 46 HB2 0.04 0.02 0.11 -0.04 2.09 2.21 1xzoA1 GLU 46 HB3 0.04 -0.05 0.18 -0.04 1.99 2.12 1xzoA1 GLU 46 HG2 0.03 0.02 -0.37 -0.04 2.34 1.98 1xzoA1 GLU 46 HG3 0.02 0.02 -0.04 -0.04 2.34 2.30 1xzoA1 THR 47 H 0.05 0.03 0.10 -0.55 8.28 7.92 1xzoA1 THR 47 HA 0.04 0.05 0.36 -0.75 4.39 4.09 1xzoA1 THR 47 HB 0.05 -0.03 0.11 -0.04 4.32 4.41 1xzoA1 THR 47 HG23 0.04 0.01 -0.04 -0.04 1.22 1.19 1xzoA1 ILE 48 H 0.04 0.05 0.12 -0.55 8.25 7.91 1xzoA1 ILE 48 HA 0.05 -0.00 0.35 -0.75 4.18 3.83 1xzoA1 ILE 48 HB 0.06 0.10 -0.06 -0.04 1.89 1.94 1xzoA1 ILE 48 HG23 0.04 0.00 0.07 -0.04 0.93 1.00 1xzoA1 CYS 49 H 0.06 0.06 0.03 -0.55 8.50 8.11 1xzoA1 CYS 49 HA 0.10 0.18 0.74 -0.75 4.58 4.85 1xzoA1 CYS 49 HB2 0.13 0.02 0.09 -0.04 2.97 3.18 1xzoA1 CYS 49 HB3 0.09 0.04 0.03 -0.04 2.97 3.09 1xzoA1 PRO 50 HA 0.07 0.19 0.65 -0.51 4.44 4.84 1xzoA1 PRO 50 HB2 0.04 -0.25 0.08 -0.04 2.28 2.12 1xzoA1 PRO 50 HB3 0.09 0.02 0.25 -0.04 2.02 2.34 1xzoA1 PRO 50 HG2 -0.11 -0.14 0.15 -0.04 2.03 1.88 1xzoA1 PRO 50 HG3 0.17 0.31 0.20 -0.04 2.03 2.67 1xzoA1 PRO 50 HD2 -0.13 -0.03 0.25 -0.04 3.68 3.73 1xzoA1 PRO 50 HD3 0.14 0.36 0.31 -0.04 3.65 4.42 1xzoA1 PRO 51 HA -0.04 0.09 0.59 -0.51 4.44 4.58 1xzoA1 PRO 51 HB2 -0.55 -0.03 0.06 -0.04 2.28 1.73 1xzoA1 PRO 51 HB3 -0.08 0.02 0.16 -0.04 2.02 2.08 1xzoA1 PRO 51 HG2 0.06 0.02 0.13 -0.04 2.03 2.20 1xzoA1 PRO 51 HG3 0.09 0.18 0.19 -0.04 2.03 2.44 1xzoA1 PRO 51 HD2 0.06 0.14 0.30 -0.04 3.68 4.15 1xzoA1 PRO 51 HD3 0.05 0.15 0.20 -0.04 3.65 4.01 1xzoA1 MET 52 H 0.09 0.16 -0.29 -0.55 8.47 7.88 1xzoA1 MET 52 HA 0.25 0.24 0.32 -0.75 4.52 4.57 1xzoA1 MET 52 HB2 0.21 0.01 0.02 -0.04 2.15 2.34 1xzoA1 MET 52 HB3 0.44 -0.04 -0.10 -0.04 2.03 2.30 1xzoA1 MET 52 HG2 0.25 -0.02 -0.08 -0.04 2.63 2.74 1xzoA1 MET 52 HG3 0.12 0.11 -0.14 -0.04 2.56 2.61 1xzoA1 MET 52 HE3 0.15 0.03 0.06 -0.04 2.10 2.29 1xzoA1 THR 53 H 0.12 0.20 -0.25 -0.55 8.28 7.80 1xzoA1 THR 53 HA 0.20 0.06 0.28 -0.75 4.39 4.18 1xzoA1 THR 53 HB -0.33 0.09 -0.01 -0.04 4.32 4.02 1xzoA1 THR 53 HG23 -0.59 0.01 -0.15 -0.04 1.22 0.45 1xzoA1 ALA 54 H 0.04 0.14 -0.23 -0.55 8.40 7.81 1xzoA1 ALA 54 HA 0.20 0.06 0.48 -0.75 4.34 4.33 1xzoA1 ALA 54 HB3 0.10 0.06 0.10 -0.04 1.41 1.62 1xzoA1 HIS 55 H -0.01 0.57 -0.09 -0.55 8.41 8.34 1xzoA1 HIS 55 HA 0.29 0.01 0.49 -0.75 4.63 4.67 1xzoA1 HIS 55 HB2 0.37 0.17 0.05 -0.04 3.26 3.81 1xzoA1 HIS 55 HB3 0.31 -0.09 -0.04 -0.04 3.20 3.33 1xzoA1 HIS 55 HD2 0.21 -0.03 -0.07 -0.04 6.97 7.04 1xzoA1 HIS 55 HE1 0.01 0.34 -0.25 -0.04 7.75 7.81 1xzoA1 MET 56 H 0.31 0.55 -0.23 -0.55 8.47 8.55 1xzoA1 MET 56 HA -0.09 0.01 0.51 -0.75 4.52 4.20 1xzoA1 MET 56 HB2 -0.29 0.05 -0.00 -0.04 2.15 1.87 1xzoA1 MET 56 HB3 0.12 0.05 -0.03 -0.04 2.03 2.12 1xzoA1 MET 56 HG2 -1.01 -0.01 -0.15 -0.04 2.63 1.42 1xzoA1 MET 56 HG3 -0.97 -0.03 -0.07 -0.04 2.56 1.45 1xzoA1 MET 56 HE3 -0.54 -0.01 -0.11 -0.04 2.10 1.40 1xzoA1 THR 57 H 0.24 0.48 -0.32 -0.55 8.28 8.13 1xzoA1 THR 57 HA 0.42 -0.01 0.32 -0.75 4.39 4.36 1xzoA1 THR 57 HB 0.19 0.21 0.21 -0.04 4.32 4.90 1xzoA1 THR 57 HG23 0.16 -0.02 -0.20 -0.04 1.22 1.11 1xzoA1 ASP 58 H 0.16 0.36 -0.23 -0.55 8.40 8.14 1xzoA1 ASP 58 HA -0.00 0.03 0.31 -0.75 4.63 4.21 1xzoA1 ASP 58 HB2 0.07 0.06 0.14 -0.04 2.71 2.93 1xzoA1 ASP 58 HB3 -0.17 -0.04 0.07 -0.04 2.70 2.51 1xzoA1 LEU 59 H 0.13 0.59 -0.25 -0.55 8.37 8.30 1xzoA1 LEU 59 HA 0.04 -0.06 0.30 -0.75 4.35 3.87 1xzoA1 LEU 59 HB2 0.24 0.11 0.11 -0.04 1.64 2.07 1xzoA1 LEU 59 HB3 -0.09 0.13 0.09 -0.04 1.64 1.73 1xzoA1 LEU 59 HG -0.09 0.03 -0.17 -0.04 1.64 1.37 1xzoA1 LEU 59 HD13 0.09 -0.04 -0.04 -0.04 0.93 0.90 1xzoA1 LEU 59 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 1xzoA1 GLN 60 H -0.07 0.59 -0.22 -0.55 8.47 8.23 1xzoA1 GLN 60 HA -0.10 0.03 0.36 -0.75 4.36 3.90 1xzoA1 GLN 60 HB2 -0.16 0.02 0.06 -0.04 2.15 2.03 1xzoA1 GLN 60 HB3 0.10 0.18 0.15 -0.04 2.02 2.41 1xzoA1 GLN 60 HG2 0.07 0.00 -0.28 -0.04 2.40 2.15 1xzoA1 GLN 60 HG3 0.03 0.01 -0.01 -0.04 2.39 2.38 1xzoA1 GLN 60 HE21 0.45 0.39 0.06 -0.04 6.97 7.83 1xzoA1 GLN 60 HE22 0.18 0.01 -0.10 -0.04 7.69 7.74 1xzoA1 LYS 61 H 0.02 0.53 -0.18 -0.55 8.42 8.23 1xzoA1 LYS 61 HA 0.01 -0.00 0.42 -0.75 4.32 4.00 1xzoA1 LYS 61 HB2 0.03 0.05 0.11 -0.04 1.87 2.02 1xzoA1 LYS 61 HB3 -0.01 0.12 0.20 -0.04 1.79 2.05 1xzoA1 LYS 61 HG2 -0.01 -0.02 -0.14 -0.04 1.46 1.24 1xzoA1 LYS 61 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 1xzoA1 LYS 61 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1xzoA1 LYS 61 HD3 0.01 0.03 -0.01 -0.04 1.68 1.68 1xzoA1 LYS 61 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1xzoA1 LYS 61 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1xzoA1 LYS 62 H -0.03 0.51 -0.12 -0.55 8.42 8.23 1xzoA1 LYS 62 HA -0.03 0.01 0.36 -0.75 4.32 3.92 1xzoA1 LYS 62 HB2 -0.03 0.08 0.04 -0.04 1.87 1.92 1xzoA1 LYS 62 HB3 -0.03 -0.05 -0.01 -0.04 1.79 1.66 1xzoA1 LYS 62 HG2 -0.09 -0.05 -0.02 -0.04 1.46 1.26 1xzoA1 LYS 62 HG3 -0.11 0.37 0.04 -0.04 1.46 1.72 1xzoA1 LYS 62 HD2 -0.18 -0.03 -0.14 -0.04 1.69 1.30 1xzoA1 LYS 62 HD3 -0.09 -0.04 -0.08 -0.04 1.68 1.42 1xzoA1 LYS 62 HE2 -0.43 0.01 -0.08 -0.04 2.99 2.45 1xzoA1 LYS 62 HE3 -0.72 -0.07 -0.06 -0.04 2.99 2.09 1xzoA1 LEU 63 H -0.02 0.66 -0.10 -0.55 8.37 8.36 1xzoA1 LEU 63 HA -0.01 0.01 0.54 -0.75 4.35 4.13 1xzoA1 LEU 63 HB2 -0.04 0.10 0.10 -0.04 1.64 1.76 1xzoA1 LEU 63 HB3 -0.02 0.05 -0.03 -0.04 1.64 1.60 1xzoA1 LEU 63 HG -0.03 -0.04 -0.03 -0.04 1.64 1.50 1xzoA1 LEU 63 HD13 -0.08 -0.01 -0.20 -0.04 0.93 0.59 1xzoA1 LEU 63 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.72 1xzoA1 LYS 64 H -0.00 0.52 -0.15 -0.55 8.42 8.23 1xzoA1 LYS 64 HA 0.01 0.04 0.47 -0.75 4.32 4.09 1xzoA1 LYS 64 HB2 0.01 0.10 0.17 -0.04 1.87 2.11 1xzoA1 LYS 64 HB3 0.01 -0.07 0.08 -0.04 1.79 1.77 1xzoA1 LYS 64 HG2 0.01 0.22 0.10 -0.04 1.46 1.75 1xzoA1 LYS 64 HG3 0.03 -0.09 -0.06 -0.04 1.46 1.29 1xzoA1 LYS 64 HD2 0.03 -0.06 -0.00 -0.04 1.69 1.62 1xzoA1 LYS 64 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1xzoA1 LYS 64 HE2 0.04 0.08 -0.03 -0.04 2.99 3.03 1xzoA1 LYS 64 HE3 0.07 -0.10 -0.04 -0.04 2.99 2.88 1xzoA1 ALA 65 H -0.00 0.42 -0.25 -0.55 8.40 8.02 1xzoA1 ALA 65 HA -0.00 0.02 0.30 -0.75 4.34 3.91 1xzoA1 ALA 65 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 1xzoA1 GLU 66 H -0.00 0.35 -0.22 -0.55 8.60 8.18 1xzoA1 GLU 66 HA -0.00 0.12 0.82 -0.75 4.29 4.47 1xzoA1 GLU 66 HB2 -0.00 -0.06 0.06 -0.04 2.09 2.05 1xzoA1 GLU 66 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 1xzoA1 GLU 66 HG2 0.00 0.01 -0.02 -0.04 2.34 2.29 1xzoA1 GLU 66 HG3 0.00 0.02 0.16 -0.04 2.34 2.48 1xzoA1 ASN 67 H 0.00 0.35 -0.51 -0.55 8.53 7.83 1xzoA1 ASN 67 HA 0.01 0.04 0.30 -0.75 4.76 4.36 1xzoA1 ASN 67 HB2 0.01 -0.02 -0.13 -0.04 2.88 2.70 1xzoA1 ASN 67 HB3 0.00 0.15 -0.13 -0.04 2.79 2.77 1xzoA1 ASN 67 HD21 0.01 -0.06 0.03 -0.04 7.03 6.97 1xzoA1 ASN 67 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1xzoA1 ILE 68 H 0.00 0.56 -0.02 -0.55 8.25 8.24 1xzoA1 ILE 68 HA 0.01 0.12 0.77 -0.75 4.18 4.32 1xzoA1 ILE 68 HB -0.00 -0.05 0.04 -0.04 1.89 1.84 1xzoA1 ILE 68 HG23 0.00 -0.01 -0.25 -0.04 0.93 0.63 1xzoA1 ASP 69 H 0.01 0.19 0.12 -0.55 8.40 8.17 1xzoA1 ASP 69 HA 0.02 0.03 0.55 -0.75 4.63 4.48 1xzoA1 ASP 69 HB2 0.02 0.01 0.13 -0.04 2.71 2.82 1xzoA1 ASP 69 HB3 0.02 0.01 0.24 -0.04 2.70 2.93 1xzoA1 VAL 70 H 0.02 0.32 0.24 -0.55 8.24 8.27 1xzoA1 VAL 70 HA 0.07 0.23 0.63 -0.75 4.13 4.31 1xzoA1 VAL 70 HB 0.01 0.02 -0.32 -0.04 2.12 1.79 1xzoA1 VAL 70 HG13 -0.02 0.02 -0.20 -0.04 0.97 0.72 1xzoA1 VAL 70 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 1xzoA1 ARG 71 H 0.16 0.58 0.38 -0.55 8.46 9.03 1xzoA1 ARG 71 HA 0.02 0.29 1.01 -0.75 4.34 4.91 1xzoA1 ARG 71 HB2 0.04 0.02 -0.03 -0.04 1.90 1.90 1xzoA1 ARG 71 HB3 -0.05 -0.06 -0.02 -0.04 1.80 1.64 1xzoA1 ARG 71 HG2 0.02 0.07 0.02 -0.04 1.67 1.75 1xzoA1 ARG 71 HG3 0.03 -0.01 -0.22 -0.04 1.67 1.43 1xzoA1 ARG 71 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.13 1xzoA1 ARG 71 HD3 -0.06 0.04 -0.09 -0.04 3.22 3.08 1xzoA1 ILE 72 H -0.05 0.55 0.32 -0.55 8.25 8.52 1xzoA1 ILE 72 HA -0.16 0.17 0.98 -0.75 4.18 4.43 1xzoA1 ILE 72 HB -0.77 -0.03 0.17 -0.04 1.89 1.22 1xzoA1 ILE 72 HG23 -1.53 -0.03 -0.18 -0.04 0.93 -0.85 1xzoA1 ILE 73 H -0.07 0.86 0.41 -0.55 8.25 8.91 1xzoA1 ILE 73 HA -0.12 0.25 0.99 -0.75 4.18 4.54 1xzoA1 ILE 73 HB 0.03 0.00 0.03 -0.04 1.89 1.91 1xzoA1 ILE 73 HG23 -0.80 -0.03 -0.26 -0.04 0.93 -0.20 1xzoA1 SER 74 H -0.20 0.70 0.30 -0.55 8.46 8.72 1xzoA1 SER 74 HA -0.22 0.20 1.13 -0.75 4.49 4.84 1xzoA1 SER 74 HB2 -0.71 -0.04 0.09 -0.04 3.95 3.25 1xzoA1 SER 74 HB3 -0.06 -0.03 -0.19 -0.04 3.93 3.61 1xzoA1 PHE 75 H -0.23 0.76 0.30 -0.55 8.34 8.62 1xzoA1 PHE 75 HA 0.08 0.08 0.84 -0.75 4.62 4.86 1xzoA1 PHE 75 HB2 -0.28 -0.02 0.06 -0.04 3.15 2.87 1xzoA1 PHE 75 HB3 0.10 0.05 -0.09 -0.04 3.06 3.08 1xzoA1 PHE 75 HD2 -0.54 0.05 -0.08 -0.04 7.28 6.67 1xzoA1 PHE 75 HE2 -0.31 -0.00 -0.15 -0.04 7.38 6.88 1xzoA1 PHE 75 HZ 0.09 0.03 -0.17 -0.04 7.32 7.23 1xzoA1 SER 76 H 0.28 0.50 0.28 -0.55 8.46 8.97 1xzoA1 SER 76 HA 0.19 0.15 0.48 -0.75 4.49 4.55 1xzoA1 SER 76 HB2 0.08 0.11 0.13 -0.04 3.95 4.22 1xzoA1 SER 76 HB3 0.07 -0.00 0.18 -0.04 3.93 4.14 1xzoA1 VAL 77 H 0.25 0.60 0.35 -0.55 8.24 8.89 1xzoA1 VAL 77 HA 0.23 0.16 0.77 -0.75 4.13 4.53 1xzoA1 VAL 77 HB 0.12 -0.03 0.01 -0.04 2.12 2.18 1xzoA1 VAL 77 HG13 0.32 0.03 -0.17 -0.04 0.97 1.11 1xzoA1 VAL 77 HG23 0.26 0.04 -0.18 -0.04 0.95 1.03 1xzoA1 ASP 78 H 0.13 0.09 -0.13 -0.55 8.40 7.94 1xzoA1 ASP 78 HA 0.04 0.18 0.71 -0.75 4.63 4.82 1xzoA1 ASP 78 HB2 0.03 0.15 0.01 -0.04 2.71 2.86 1xzoA1 ASP 78 HB3 0.08 -0.11 0.25 -0.04 2.70 2.88 1xzoA1 PRO 79 HA -0.11 0.13 0.46 -0.51 4.44 4.41 1xzoA1 PRO 79 HB2 -0.25 0.21 0.09 -0.04 2.28 2.29 1xzoA1 PRO 79 HB3 -0.49 0.05 0.05 -0.04 2.02 1.59 1xzoA1 PRO 79 HG2 0.04 -0.12 -0.10 -0.04 2.03 1.81 1xzoA1 PRO 79 HG3 0.24 0.10 -0.40 -0.04 2.03 1.93 1xzoA1 PRO 79 HD2 0.09 0.19 -0.29 -0.04 3.68 3.63 1xzoA1 PRO 79 HD3 0.19 0.27 -0.34 -0.04 3.65 3.74 1xzoA1 GLU 80 H -0.01 0.05 -0.32 -0.55 8.60 7.77 1xzoA1 GLU 80 HA -0.03 0.12 0.44 -0.75 4.29 4.07 1xzoA1 GLU 80 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.08 1xzoA1 GLU 80 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 1xzoA1 GLU 80 HG2 -0.01 0.05 -0.18 -0.04 2.34 2.16 1xzoA1 GLU 80 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 1xzoA1 ASN 81 H -0.01 0.11 -0.10 -0.55 8.53 7.99 1xzoA1 ASN 81 HA -0.01 0.17 0.77 -0.75 4.76 4.94 1xzoA1 ASN 81 HB2 0.00 0.01 0.08 -0.04 2.88 2.94 1xzoA1 ASN 81 HB3 0.01 -0.00 0.18 -0.04 2.79 2.93 1xzoA1 ASN 81 HD21 0.03 0.03 -0.13 -0.04 7.03 6.91 1xzoA1 ASN 81 HD22 0.03 -0.07 -0.12 -0.04 7.74 7.53 1xzoA1 ASP 82 H -0.02 0.47 0.08 -0.55 8.40 8.39 1xzoA1 ASP 82 HA -0.02 0.10 0.59 -0.75 4.63 4.55 1xzoA1 ASP 82 HB2 -0.02 -0.02 0.08 -0.04 2.71 2.70 1xzoA1 ASP 82 HB3 -0.02 0.05 -0.01 -0.04 2.70 2.68 1xzoA1 LYS 83 H -0.03 0.35 0.11 -0.55 8.42 8.30 1xzoA1 LYS 83 HA -0.06 0.15 0.45 -0.75 4.32 4.10 1xzoA1 LYS 83 HB2 -0.03 -0.12 0.12 -0.04 1.87 1.80 1xzoA1 LYS 83 HB3 -0.03 0.03 0.16 -0.04 1.79 1.91 1xzoA1 LYS 83 HG2 -0.03 0.13 -0.02 -0.04 1.46 1.49 1xzoA1 LYS 83 HG3 -0.03 0.00 0.04 -0.04 1.46 1.43 1xzoA1 LYS 83 HD2 -0.06 -0.04 -0.04 -0.04 1.69 1.51 1xzoA1 LYS 83 HD3 -0.06 0.04 -0.39 -0.04 1.68 1.23 1xzoA1 LYS 83 HE2 -0.03 0.08 0.04 -0.04 2.99 3.03 1xzoA1 LYS 83 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.87 1xzoA1 PRO 84 HA -0.04 0.07 0.40 -0.51 4.44 4.37 1xzoA1 PRO 84 HB2 -0.04 0.00 0.10 -0.04 2.28 2.31 1xzoA1 PRO 84 HB3 -0.04 0.11 0.07 -0.04 2.02 2.12 1xzoA1 PRO 84 HG2 -0.03 0.06 0.06 -0.04 2.03 2.08 1xzoA1 PRO 84 HG3 -0.04 0.12 0.04 -0.04 2.03 2.11 1xzoA1 PRO 84 HD2 -0.03 0.10 0.20 -0.04 3.68 3.91 1xzoA1 PRO 84 HD3 -0.05 0.13 0.22 -0.04 3.65 3.91 1xzoA1 LYS 85 H -0.03 0.09 -0.21 -0.55 8.42 7.72 1xzoA1 LYS 85 HA -0.03 0.14 0.34 -0.75 4.32 4.01 1xzoA1 LYS 85 HB2 -0.02 0.05 0.07 -0.04 1.87 1.93 1xzoA1 LYS 85 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 1xzoA1 LYS 85 HG2 -0.01 0.01 -0.29 -0.04 1.46 1.13 1xzoA1 LYS 85 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.40 1xzoA1 LYS 85 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.65 1xzoA1 LYS 85 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1xzoA1 LYS 85 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1xzoA1 LYS 85 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1xzoA1 GLN 86 H -0.02 0.09 -0.12 -0.55 8.47 7.88 1xzoA1 GLN 86 HA 0.01 0.08 0.66 -0.75 4.36 4.36 1xzoA1 GLN 86 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 1xzoA1 GLN 86 HB3 0.01 -0.05 -0.04 -0.04 2.02 1.90 1xzoA1 GLN 86 HG2 0.00 0.18 0.11 -0.04 2.40 2.65 1xzoA1 GLN 86 HG3 0.01 0.00 0.06 -0.04 2.39 2.42 1xzoA1 GLN 86 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1xzoA1 GLN 86 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 1xzoA1 LEU 87 H -0.02 0.59 -0.24 -0.55 8.37 8.15 1xzoA1 LEU 87 HA -0.02 -0.01 0.35 -0.75 4.35 3.91 1xzoA1 LEU 87 HB2 -0.04 0.15 0.07 -0.04 1.64 1.78 1xzoA1 LEU 87 HB3 -0.05 -0.08 -0.06 -0.04 1.64 1.41 1xzoA1 LEU 87 HG -0.01 0.12 -0.29 -0.04 1.64 1.42 1xzoA1 LEU 87 HD13 0.04 0.00 -0.40 -0.04 0.93 0.53 1xzoA1 LEU 87 HD23 0.06 -0.03 -0.16 -0.04 0.89 0.72 1xzoA1 LYS 88 H -0.05 0.49 -0.10 -0.55 8.42 8.20 1xzoA1 LYS 88 HA -0.02 0.02 0.53 -0.75 4.32 4.10 1xzoA1 LYS 88 HB2 -0.03 0.10 0.17 -0.04 1.87 2.07 1xzoA1 LYS 88 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.72 1xzoA1 LYS 88 HG2 -0.13 -0.07 0.00 -0.04 1.46 1.21 1xzoA1 LYS 88 HG3 -0.10 0.19 0.10 -0.04 1.46 1.61 1xzoA1 LYS 88 HD2 -0.05 -0.06 -0.01 -0.04 1.69 1.53 1xzoA1 LYS 88 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 1xzoA1 LYS 88 HE2 -0.09 -0.06 -0.04 -0.04 2.99 2.76 1xzoA1 LYS 88 HE3 -0.10 0.25 -0.00 -0.04 2.99 3.09 1xzoA1 LYS 89 H -0.01 0.41 -0.23 -0.55 8.42 8.04 1xzoA1 LYS 89 HA -0.02 0.05 0.24 -0.75 4.32 3.84 1xzoA1 LYS 89 HB2 0.02 0.05 0.21 -0.04 1.87 2.11 1xzoA1 LYS 89 HB3 0.01 -0.02 0.06 -0.04 1.79 1.81 1xzoA1 LYS 89 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1xzoA1 LYS 89 HG3 -0.01 0.13 0.07 -0.04 1.46 1.61 1xzoA1 LYS 89 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1xzoA1 LYS 89 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1xzoA1 LYS 89 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1xzoA1 LYS 89 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1xzoA1 PHE 90 H 0.09 0.39 -0.31 -0.55 8.34 7.95 1xzoA1 PHE 90 HA -0.03 0.07 0.37 -0.75 4.62 4.28 1xzoA1 PHE 90 HB2 -0.04 -0.00 0.07 -0.04 3.15 3.14 1xzoA1 PHE 90 HB3 -0.16 0.07 0.12 -0.04 3.06 3.05 1xzoA1 PHE 90 HD2 -0.11 0.06 -0.05 -0.04 7.28 7.14 1xzoA1 PHE 90 HE2 0.07 -0.01 -0.07 -0.04 7.38 7.33 1xzoA1 PHE 90 HZ 0.03 -0.07 -0.06 -0.04 7.32 7.18 1xzoA1 ALA 91 H -0.15 0.50 -0.13 -0.55 8.40 8.08 1xzoA1 ALA 91 HA -0.40 -0.02 0.32 -0.75 4.34 3.49 1xzoA1 ALA 91 HB3 -0.52 0.01 0.07 -0.04 1.41 0.93 1xzoA1 ALA 92 H -0.12 0.28 -0.70 -0.55 8.40 7.31 1xzoA1 ALA 92 HA -0.12 0.03 0.32 -0.75 4.34 3.82 1xzoA1 ALA 92 HB3 -0.07 0.06 0.09 -0.04 1.41 1.44 1xzoA1 ASN 93 H -0.26 0.54 -0.45 -0.55 8.53 7.82 1xzoA1 ASN 93 HA -0.27 0.06 0.53 -0.75 4.76 4.33 1xzoA1 ASN 93 HB2 -0.73 0.09 0.07 -0.04 2.88 2.27 1xzoA1 ASN 93 HB3 -0.56 -0.09 0.15 -0.04 2.79 2.24 1xzoA1 ASN 93 HD21 -0.07 -0.07 0.04 -0.04 7.03 6.90 1xzoA1 ASN 93 HD22 -0.28 0.02 0.11 -0.04 7.74 7.55 1xzoA1 TYR 94 H -0.16 0.43 -0.39 -0.55 8.29 7.62 1xzoA1 TYR 94 HA -0.12 0.18 0.88 -0.75 4.56 4.74 1xzoA1 TYR 94 HB2 -0.25 0.06 0.01 -0.04 3.06 2.83 1xzoA1 TYR 94 HB3 -0.09 -0.04 -0.06 -0.04 2.98 2.74 1xzoA1 TYR 94 HD2 -0.27 0.06 -0.08 -0.04 7.15 6.82 1xzoA1 TYR 94 HE2 -0.67 -0.01 -0.09 -0.04 6.85 6.04 1xzoA1 PRO 95 HA -0.04 0.19 0.59 -0.51 4.44 4.67 1xzoA1 PRO 95 HB2 0.01 0.00 0.20 -0.04 2.28 2.44 1xzoA1 PRO 95 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 1xzoA1 PRO 95 HG2 0.06 -0.00 -0.01 -0.04 2.03 2.04 1xzoA1 PRO 95 HG3 0.02 0.01 0.05 -0.04 2.03 2.08 1xzoA1 PRO 95 HD2 0.11 0.05 0.17 -0.04 3.68 3.98 1xzoA1 PRO 95 HD3 -0.02 0.16 0.14 -0.04 3.65 3.88 1xzoA1 LEU 96 H -0.08 0.43 -0.52 -0.55 8.37 7.66 1xzoA1 LEU 96 HA 0.07 0.11 0.54 -0.75 4.35 4.31 1xzoA1 LEU 96 HB2 -0.04 0.00 0.00 -0.04 1.64 1.57 1xzoA1 LEU 96 HB3 -0.01 -0.05 -0.09 -0.04 1.64 1.44 1xzoA1 LEU 96 HG -0.30 0.23 -0.01 -0.04 1.64 1.52 1xzoA1 LEU 96 HD13 -0.75 -0.01 -0.48 -0.04 0.93 -0.35 1xzoA1 LEU 96 HD23 -0.82 -0.03 -0.08 -0.04 0.89 -0.08 1xzoA1 SER 97 H 0.11 0.15 0.13 -0.55 8.46 8.31 1xzoA1 SER 97 HA -0.10 0.21 0.84 -0.75 4.49 4.69 1xzoA1 SER 97 HB2 0.04 0.12 0.07 -0.04 3.95 4.14 1xzoA1 SER 97 HB3 0.11 -0.00 0.08 -0.04 3.93 4.07 1xzoA1 PHE 98 H -0.06 0.21 0.10 -0.55 8.34 8.03 1xzoA1 PHE 98 HA 0.14 0.24 0.80 -0.75 4.62 5.04 1xzoA1 PHE 98 HB2 0.03 -0.01 0.07 -0.04 3.15 3.20 1xzoA1 PHE 98 HB3 0.06 0.03 0.18 -0.04 3.06 3.29 1xzoA1 PHE 98 HD2 0.02 0.10 0.02 -0.04 7.28 7.38 1xzoA1 PHE 98 HE2 -0.16 -0.01 -0.06 -0.04 7.38 7.11 1xzoA1 PHE 98 HZ -0.27 0.04 -0.04 -0.04 7.32 7.01 1xzoA1 ASP 99 H 0.14 0.01 -0.27 -0.55 8.40 7.73 1xzoA1 ASP 99 HA 0.12 0.08 0.36 -0.75 4.63 4.43 1xzoA1 ASP 99 HB2 0.09 -0.01 0.02 -0.04 2.71 2.77 1xzoA1 ASP 99 HB3 0.07 0.08 0.00 -0.04 2.70 2.81 1xzoA1 ASN 100 H 0.19 0.10 -0.32 -0.55 8.53 7.95 1xzoA1 ASN 100 HA 0.09 0.20 0.73 -0.75 4.76 5.02 1xzoA1 ASN 100 HB2 0.04 0.16 0.39 -0.04 2.88 3.43 1xzoA1 ASN 100 HB3 0.06 0.02 -0.02 -0.04 2.79 2.81 1xzoA1 ASN 100 HD21 -0.00 -0.06 -0.04 -0.04 7.03 6.88 1xzoA1 ASN 100 HD22 0.01 0.36 0.12 -0.04 7.74 8.19 1xzoA1 TRP 101 H 0.33 0.33 -0.20 -0.55 7.97 7.88 1xzoA1 TRP 101 HA -0.02 0.32 0.88 -0.75 4.62 5.05 1xzoA1 TRP 101 HB2 0.03 -0.01 -0.12 -0.04 3.23 3.09 1xzoA1 TRP 101 HB3 0.17 0.02 0.12 -0.04 3.23 3.50 1xzoA1 TRP 101 HD1 -0.30 0.16 -0.29 -0.04 7.22 6.74 1xzoA1 TRP 101 HE1 -0.90 -0.07 -0.27 -0.04 10.20 8.92 1xzoA1 TRP 101 HE3 -0.01 0.03 -0.06 -0.04 7.59 7.51 1xzoA1 TRP 101 HZ2 -0.18 -0.06 -0.17 -0.04 7.44 6.99 1xzoA1 TRP 101 HZ3 -0.03 -0.03 -0.16 -0.04 7.13 6.87 1xzoA1 TRP 101 HH2 -0.09 0.06 -0.22 -0.04 7.19 6.90 1xzoA1 ASP 102 H 0.24 0.66 0.28 -0.55 8.40 9.03 1xzoA1 ASP 102 HA 0.24 0.10 0.89 -0.75 4.63 5.10 1xzoA1 ASP 102 HB2 0.03 0.03 0.06 -0.04 2.71 2.79 1xzoA1 ASP 102 HB3 0.07 -0.06 -0.08 -0.04 2.70 2.59 1xzoA1 PHE 103 H 0.35 0.11 0.16 -0.55 8.34 8.40 1xzoA1 PHE 103 HA 0.07 0.25 1.06 -0.75 4.62 5.24 1xzoA1 PHE 103 HB2 -0.01 -0.09 0.10 -0.04 3.15 3.11 1xzoA1 PHE 103 HB3 0.02 0.05 -0.06 -0.04 3.06 3.02 1xzoA1 PHE 103 HD2 0.02 -0.04 -0.14 -0.04 7.28 7.08 1xzoA1 PHE 103 HE2 -0.62 0.01 -0.17 -0.04 7.38 6.55 1xzoA1 PHE 103 HZ -0.98 0.02 -0.14 -0.04 7.32 6.19 1xzoA1 LEU 104 H 0.07 0.67 0.32 -0.55 8.37 8.88 1xzoA1 LEU 104 HA 0.11 0.29 0.65 -0.75 4.35 4.65 1xzoA1 LEU 104 HB2 0.16 -0.06 0.00 -0.04 1.64 1.70 1xzoA1 LEU 104 HB3 0.36 0.04 -0.07 -0.04 1.64 1.93 1xzoA1 LEU 104 HG -0.07 0.02 -0.31 -0.04 1.64 1.23 1xzoA1 LEU 104 HD13 0.20 0.00 -0.22 -0.04 0.93 0.87 1xzoA1 LEU 104 HD23 0.12 -0.01 -0.48 -0.04 0.89 0.49 1xzoA1 THR 105 H 0.02 0.76 0.39 -0.55 8.28 8.91 1xzoA1 THR 105 HA -0.69 0.07 0.55 -0.75 4.39 3.57 1xzoA1 THR 105 HB -0.34 -0.22 0.28 -0.04 4.32 4.00 1xzoA1 THR 105 HG23 -0.09 0.35 0.01 -0.04 1.22 1.45 1xzoA1 GLY 106 H -0.50 0.16 0.20 -0.55 8.43 7.75 1xzoA1 GLY 106 HA2 -0.14 0.04 0.35 -0.51 4.01 3.75 1xzoA1 GLY 106 HA3 -0.05 0.10 0.60 -0.51 4.01 4.15 1xzoA1 TYR 107 H -0.36 0.22 0.19 -0.55 8.29 7.80 1xzoA1 TYR 107 HA -0.01 0.09 0.54 -0.75 4.56 4.43 1xzoA1 TYR 107 HB2 -0.09 -0.07 0.08 -0.04 3.06 2.93 1xzoA1 TYR 107 HB3 -0.11 0.25 0.03 -0.04 2.98 3.11 1xzoA1 TYR 107 HD2 -0.68 0.12 -0.40 -0.04 7.15 6.15 1xzoA1 TYR 107 HE2 -0.39 0.08 -0.19 -0.04 6.85 6.31 1xzoA1 SER 108 H 0.14 0.14 0.15 -0.55 8.46 8.34 1xzoA1 SER 108 HA 0.05 0.19 0.78 -0.75 4.49 4.76 1xzoA1 SER 108 HB2 0.04 -0.00 0.15 -0.04 3.95 4.10 1xzoA1 SER 108 HB3 0.05 0.13 0.11 -0.04 3.93 4.18 1xzoA1 GLN 109 H 0.05 0.19 0.16 -0.55 8.47 8.32 1xzoA1 GLN 109 HA 0.09 0.14 0.39 -0.75 4.36 4.22 1xzoA1 GLN 109 HB2 0.03 -0.01 0.17 -0.04 2.15 2.30 1xzoA1 GLN 109 HB3 0.03 -0.00 0.16 -0.04 2.02 2.16 1xzoA1 GLN 109 HG2 0.01 0.04 0.05 -0.04 2.40 2.45 1xzoA1 GLN 109 HG3 0.02 0.02 -0.05 -0.04 2.39 2.34 1xzoA1 GLN 109 HE21 0.04 0.48 -0.06 -0.04 6.97 7.39 1xzoA1 GLN 109 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.56 1xzoA1 SER 110 H 0.04 0.09 -0.07 -0.55 8.46 7.98 1xzoA1 SER 110 HA 0.02 0.12 0.38 -0.75 4.49 4.26 1xzoA1 SER 110 HB2 0.04 -0.05 0.02 -0.04 3.95 3.92 1xzoA1 SER 110 HB3 0.03 0.08 -0.04 -0.04 3.93 3.96 1xzoA1 GLU 111 H 0.06 0.05 -0.35 -0.55 8.60 7.82 1xzoA1 GLU 111 HA 0.06 0.10 0.46 -0.75 4.29 4.16 1xzoA1 GLU 111 HB2 0.09 -0.09 0.11 -0.04 2.09 2.16 1xzoA1 GLU 111 HB3 0.07 0.03 0.07 -0.04 1.99 2.12 1xzoA1 GLU 111 HG2 0.12 0.03 -0.13 -0.04 2.34 2.33 1xzoA1 GLU 111 HG3 0.11 0.02 0.04 -0.04 2.34 2.47 1xzoA1 ILE 112 H -0.01 0.40 -0.10 -0.55 8.25 8.00 1xzoA1 ILE 112 HA -0.15 0.06 0.48 -0.75 4.18 3.82 1xzoA1 ILE 112 HB -0.50 -0.01 0.01 -0.04 1.89 1.35 1xzoA1 ILE 112 HG23 0.09 0.03 -0.04 -0.04 0.93 0.97 1xzoA1 GLU 113 H 0.01 0.53 -0.19 -0.55 8.60 8.41 1xzoA1 GLU 113 HA -0.05 0.02 0.44 -0.75 4.29 3.94 1xzoA1 GLU 113 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 1xzoA1 GLU 113 HB3 -0.02 0.01 0.06 -0.04 1.99 1.99 1xzoA1 GLU 113 HG2 -0.02 0.06 -0.04 -0.04 2.34 2.29 1xzoA1 GLU 113 HG3 0.01 0.05 0.03 -0.04 2.34 2.38 1xzoA1 GLU 114 H 0.02 0.46 -0.12 -0.55 8.60 8.42 1xzoA1 GLU 114 HA -0.02 0.04 0.50 -0.75 4.29 4.06 1xzoA1 GLU 114 HB2 0.05 0.15 0.25 -0.04 2.09 2.50 1xzoA1 GLU 114 HB3 0.04 -0.01 0.03 -0.04 1.99 2.01 1xzoA1 GLU 114 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 1xzoA1 GLU 114 HG3 0.02 0.05 0.09 -0.04 2.34 2.46 1xzoA1 PHE 115 H 0.16 0.46 -0.18 -0.55 8.34 8.23 1xzoA1 PHE 115 HA -0.03 0.02 0.35 -0.75 4.62 4.20 1xzoA1 PHE 115 HB2 0.04 0.01 0.07 -0.04 3.15 3.22 1xzoA1 PHE 115 HB3 -0.06 0.05 0.15 -0.04 3.06 3.16 1xzoA1 PHE 115 HD2 -0.07 0.04 -0.12 -0.04 7.28 7.09 1xzoA1 PHE 115 HE2 -0.59 0.13 -0.13 -0.04 7.38 6.75 1xzoA1 PHE 115 HZ -0.24 0.02 -0.13 -0.04 7.32 6.93 1xzoA1 ALA 116 H 0.04 0.64 -0.14 -0.55 8.40 8.39 1xzoA1 ALA 116 HA -0.04 -0.02 0.32 -0.75 4.34 3.85 1xzoA1 ALA 116 HB3 -0.40 -0.00 0.04 -0.04 1.41 1.01 1xzoA1 LEU 117 H -0.11 0.54 -0.10 -0.55 8.37 8.15 1xzoA1 LEU 117 HA -0.13 -0.02 0.45 -0.75 4.35 3.89 1xzoA1 LEU 117 HB2 -0.08 0.08 0.16 -0.04 1.64 1.76 1xzoA1 LEU 117 HB3 -0.08 0.02 0.19 -0.04 1.64 1.74 1xzoA1 LEU 117 HG -0.08 -0.03 -0.06 -0.04 1.64 1.43 1xzoA1 LEU 117 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.79 1xzoA1 LEU 117 HD23 -0.08 -0.00 -0.15 -0.04 0.89 0.62 1xzoA1 LYS 118 H -0.14 0.56 -0.03 -0.55 8.42 8.26 1xzoA1 LYS 118 HA -0.17 0.06 0.49 -0.75 4.32 3.95 1xzoA1 LYS 118 HB2 -0.14 0.02 0.16 -0.04 1.87 1.87 1xzoA1 LYS 118 HB3 -0.12 -0.01 0.05 -0.04 1.79 1.67 1xzoA1 LYS 118 HG2 -0.08 -0.05 0.04 -0.04 1.46 1.33 1xzoA1 LYS 118 HG3 -0.06 0.21 0.15 -0.04 1.46 1.72 1xzoA1 LYS 118 HD2 -0.03 0.01 0.02 -0.04 1.69 1.64 1xzoA1 LYS 118 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.58 1xzoA1 LYS 118 HE2 0.00 -0.06 -0.00 -0.04 2.99 2.89 1xzoA1 LYS 118 HE3 0.01 0.06 -0.09 -0.04 2.99 2.92 1xzoA1 SER 119 H -0.43 0.53 -0.00 -0.55 8.46 8.01 1xzoA1 SER 119 HA -0.42 0.27 0.36 -0.75 4.49 3.94 1xzoA1 SER 119 HB2 -1.01 0.06 0.06 -0.04 3.95 3.03 1xzoA1 SER 119 HB3 -1.38 -0.06 -0.09 -0.04 3.93 2.36 1xzoA1 PHE 120 H -0.28 0.36 -0.13 -0.55 8.34 7.73 1xzoA1 PHE 120 HA -0.10 0.15 0.73 -0.75 4.62 4.64 1xzoA1 PHE 120 HB2 -0.34 0.08 0.01 -0.04 3.15 2.86 1xzoA1 PHE 120 HB3 -0.96 -0.06 0.01 -0.04 3.06 2.00 1xzoA1 PHE 120 HD2 -0.33 0.00 -0.09 -0.04 7.28 6.82 1xzoA1 PHE 120 HE2 -0.16 -0.02 -0.17 -0.04 7.38 6.99 1xzoA1 PHE 120 HZ 0.28 0.00 -0.17 -0.04 7.32 7.39 1xzoA1 LYS 121 H -0.25 0.26 -0.13 -0.55 8.42 7.75 1xzoA1 LYS 121 HA -0.19 0.23 0.36 -0.75 4.32 3.97 1xzoA1 LYS 121 HB2 -0.14 0.02 0.14 -0.04 1.87 1.85 1xzoA1 LYS 121 HB3 -0.21 -0.07 0.13 -0.04 1.79 1.60 1xzoA1 LYS 121 HG2 -1.28 -0.05 -0.53 -0.04 1.46 -0.44 1xzoA1 LYS 121 HG3 -1.06 -0.04 -0.11 -0.04 1.46 0.21 1xzoA1 LYS 121 HD2 -0.37 -0.09 0.01 -0.04 1.69 1.20 1xzoA1 LYS 121 HD3 -0.41 0.29 0.02 -0.04 1.68 1.55 1xzoA1 LYS 121 HE2 -0.91 -0.01 -0.10 -0.04 2.99 1.93 1xzoA1 LYS 121 HE3 -0.60 -0.07 -0.03 -0.04 2.99 2.25 1xzoA1 ALA 122 H -0.09 0.38 -0.19 -0.55 8.40 7.95 1xzoA1 ALA 122 HA 0.02 0.08 0.54 -0.75 4.34 4.22 1xzoA1 ALA 122 HB3 -0.11 0.01 -0.19 -0.04 1.41 1.08 1xzoA1 ILE 123 H -0.02 0.20 0.07 -0.55 8.25 7.95 1xzoA1 ILE 123 HA -0.06 0.13 0.72 -0.75 4.18 4.21 1xzoA1 ILE 123 HB 0.02 -0.01 0.15 -0.04 1.89 2.01 1xzoA1 ILE 123 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.74 1xzoA1 VAL 124 H -0.13 0.21 0.03 -0.55 8.24 7.80 1xzoA1 VAL 124 HA -0.04 0.23 0.94 -0.75 4.13 4.50 1xzoA1 VAL 124 HB -0.06 0.02 0.03 -0.04 2.12 2.08 1xzoA1 VAL 124 HG13 -0.53 0.01 -0.23 -0.04 0.97 0.17 1xzoA1 VAL 124 HG23 -0.16 0.00 -0.12 -0.04 0.95 0.64 1xzoA1 LYS 125 H 0.00 0.29 0.18 -0.55 8.42 8.34 1xzoA1 LYS 125 HA -0.02 0.07 0.62 -0.75 4.32 4.23 1xzoA1 LYS 125 HB2 -0.02 0.06 -0.22 -0.04 1.87 1.65 1xzoA1 LYS 125 HB3 -0.03 0.02 -0.04 -0.04 1.79 1.70 1xzoA1 LYS 125 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.37 1xzoA1 LYS 125 HG3 -0.05 0.27 0.08 -0.04 1.46 1.72 1xzoA1 LYS 125 HD2 -0.02 0.07 0.20 -0.04 1.69 1.90 1xzoA1 LYS 125 HD3 -0.02 0.00 0.05 -0.04 1.68 1.68 1xzoA1 LYS 125 HE2 -0.03 0.09 0.07 -0.04 2.99 3.08 1xzoA1 LYS 125 HE3 -0.02 -0.17 0.15 -0.04 2.99 2.92 1xzoA1 LYS 126 H -0.03 0.03 0.17 -0.55 8.42 8.04 1xzoA1 LYS 126 HA -0.06 0.16 0.60 -0.75 4.32 4.26 1xzoA1 LYS 126 HB2 -0.04 -0.07 0.18 -0.04 1.87 1.90 1xzoA1 LYS 126 HB3 -0.07 0.20 -0.01 -0.04 1.79 1.87 1xzoA1 LYS 126 HG2 -0.03 -0.03 0.16 -0.04 1.46 1.51 1xzoA1 LYS 126 HG3 -0.01 0.01 0.19 -0.04 1.46 1.61 1xzoA1 LYS 126 HD2 -0.01 -0.10 0.08 -0.04 1.69 1.62 1xzoA1 LYS 126 HD3 -0.02 0.01 0.08 -0.04 1.68 1.72 1xzoA1 LYS 126 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.97 1xzoA1 LYS 126 HE3 -0.03 0.10 0.05 -0.04 2.99 3.07 1xzoA1 PRO 127 HA -0.31 0.18 0.68 -0.51 4.44 4.47 1xzoA1 PRO 127 HB2 -0.35 -0.11 -0.08 -0.04 2.28 1.70 1xzoA1 PRO 127 HB3 -1.19 0.14 -0.00 -0.04 2.02 0.92 1xzoA1 PRO 127 HG2 -0.23 -0.04 0.09 -0.04 2.03 1.81 1xzoA1 PRO 127 HG3 -0.71 0.01 0.02 -0.04 2.03 1.31 1xzoA1 PRO 127 HD2 -0.14 -0.01 0.28 -0.04 3.68 3.77 1xzoA1 PRO 127 HD3 -0.29 0.18 0.11 -0.04 3.65 3.61 1xzoA1 GLU 128 H -0.13 0.35 0.17 -0.55 8.60 8.44 1xzoA1 GLU 128 HA -0.06 0.18 0.78 -0.75 4.29 4.44 1xzoA1 GLU 128 HB2 -0.06 0.05 0.11 -0.04 2.09 2.15 1xzoA1 GLU 128 HB3 -0.05 -0.02 0.20 -0.04 1.99 2.08 1xzoA1 GLU 128 HG2 -0.03 -0.01 0.09 -0.04 2.34 2.35 1xzoA1 GLU 128 HG3 -0.03 -0.01 0.15 -0.04 2.34 2.42 1xzoA1 GLY 129 H -0.09 0.25 -0.61 -0.55 8.43 7.43 1xzoA1 GLY 129 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 1xzoA1 GLY 129 HA3 -0.01 0.11 0.61 -0.51 4.01 4.20 1xzoA1 GLU 130 H -0.05 0.05 -0.67 -0.55 8.60 7.38 1xzoA1 GLU 130 HA 0.09 0.24 0.68 -0.75 4.29 4.54 1xzoA1 GLU 130 HB2 0.03 -0.02 -0.05 -0.04 2.09 2.01 1xzoA1 GLU 130 HB3 0.06 0.02 0.07 -0.04 1.99 2.09 1xzoA1 GLU 130 HG2 0.02 -0.03 -0.07 -0.04 2.34 2.22 1xzoA1 GLU 130 HG3 0.01 -0.03 -0.47 -0.04 2.34 1.82 1xzoA1 ASP 131 H 0.15 0.32 -0.05 -0.55 8.40 8.27 1xzoA1 ASP 131 HA 0.06 -0.06 0.09 -0.75 4.63 3.97 1xzoA1 ASP 131 HB2 0.06 0.03 0.19 -0.04 2.71 2.96 1xzoA1 ASP 131 HB3 0.15 -0.08 -0.01 -0.04 2.70 2.72 1xzoA1 GLN 132 H 0.08 0.02 0.03 -0.55 8.47 8.05 1xzoA1 GLN 132 HA 0.08 0.11 0.38 -0.75 4.36 4.18 1xzoA1 GLN 132 HB2 0.05 0.03 0.02 -0.04 2.15 2.21 1xzoA1 GLN 132 HB3 0.05 -0.01 0.09 -0.04 2.02 2.11 1xzoA1 GLN 132 HG2 0.04 0.08 0.06 -0.04 2.40 2.54 1xzoA1 GLN 132 HG3 0.03 0.01 0.02 -0.04 2.39 2.42 1xzoA1 GLN 132 HE21 0.01 -0.03 -0.24 -0.04 6.97 6.67 1xzoA1 GLN 132 HE22 0.03 0.42 -0.79 -0.04 7.69 7.31 1xzoA1 VAL 133 H 0.07 0.20 0.02 -0.55 8.24 7.98 1xzoA1 VAL 133 HA 0.13 0.14 -0.29 -0.75 4.13 3.35 1xzoA1 VAL 133 HB 0.10 0.10 -0.08 -0.04 2.12 2.20 1xzoA1 VAL 133 HG13 0.09 -0.02 0.10 -0.04 0.97 1.10 1xzoA1 VAL 133 HG23 0.07 -0.03 -0.09 -0.04 0.95 0.85 1xzoA1 ILE 134 H 0.07 0.20 -0.03 -0.55 8.25 7.94 1xzoA1 ILE 134 HA -0.04 0.08 0.99 -0.75 4.18 4.46 1xzoA1 ILE 134 HB -0.04 -0.04 0.08 -0.04 1.89 1.85 1xzoA1 ILE 134 HG12 -0.25 0.01 0.02 -0.04 1.49 1.23 1xzoA1 ILE 134 HG13 -0.09 0.03 0.10 -0.04 1.21 1.21 1xzoA1 ILE 134 HG23 -0.17 0.01 0.01 -0.04 0.93 0.73 1xzoA1 ILE 134 HD13 -0.06 -0.01 -0.01 -0.04 0.88 0.76 1xzoA1 HIS 135 H 0.06 0.14 0.04 -0.55 8.41 8.10 1xzoA1 HIS 135 HA 0.02 -0.03 0.26 -0.75 4.63 4.13 1xzoA1 HIS 135 HB2 0.03 0.39 0.22 -0.04 3.26 3.86 1xzoA1 HIS 135 HB3 0.02 -0.15 0.24 -0.04 3.20 3.27 1xzoA1 HIS 135 HD2 0.01 -0.02 0.03 -0.04 6.97 6.95 1xzoA1 HIS 135 HE1 0.00 0.00 -0.02 -0.04 7.75 7.68 1xzoA1 GLN 136 H 0.09 0.06 0.11 -0.55 8.47 8.18 1xzoA1 GLN 136 HA 0.05 0.03 0.61 -0.75 4.36 4.29 1xzoA1 GLN 136 HB2 0.02 -0.00 0.14 -0.04 2.15 2.27 1xzoA1 GLN 136 HB3 0.04 0.02 -0.03 -0.04 2.02 2.00 1xzoA1 GLN 136 HG2 -0.00 -0.00 0.06 -0.04 2.40 2.41 1xzoA1 GLN 136 HG3 -0.01 0.04 0.01 -0.04 2.39 2.38 1xzoA1 GLN 136 HE21 -0.09 -0.04 -0.10 -0.04 6.97 6.70 1xzoA1 GLN 136 HE22 -0.05 0.05 -0.12 -0.04 7.69 7.53 1xzoA1 SER 137 H 0.02 0.23 0.17 -0.55 8.46 8.34 1xzoA1 SER 137 HA 0.12 0.08 -0.05 -0.75 4.49 3.89 1xzoA1 SER 137 HB2 0.13 0.19 0.26 -0.04 3.95 4.49 1xzoA1 SER 137 HB3 0.10 -0.10 0.07 -0.04 3.93 3.96 1xzoA1 SER 138 H 0.13 0.24 0.13 -0.55 8.46 8.42 1xzoA1 SER 138 HA -0.16 0.11 1.21 -0.75 4.49 4.90 1xzoA1 SER 138 HB2 -0.30 0.08 0.09 -0.04 3.95 3.78 1xzoA1 SER 138 HB3 -0.09 -0.08 -0.07 -0.04 3.93 3.65 1xzoA1 PHE 139 H -0.10 0.54 0.29 -0.55 8.34 8.52 1xzoA1 PHE 139 HA -0.03 0.29 0.87 -0.75 4.62 5.00 1xzoA1 PHE 139 HB2 0.03 -0.08 -0.04 -0.04 3.15 3.02 1xzoA1 PHE 139 HB3 0.00 0.06 -0.10 -0.04 3.06 2.97 1xzoA1 PHE 139 HD2 -0.05 0.03 -0.24 -0.04 7.28 6.98 1xzoA1 PHE 139 HE2 0.04 -0.03 -0.17 -0.04 7.38 7.19 1xzoA1 PHE 139 HZ 0.13 0.14 -0.02 -0.04 7.32 7.53 1xzoA1 TYR 140 H 0.21 0.59 0.39 -0.55 8.29 8.94 1xzoA1 TYR 140 HA 0.09 0.31 1.30 -0.75 4.56 5.51 1xzoA1 TYR 140 HB2 -0.05 -0.04 0.08 -0.04 3.06 3.01 1xzoA1 TYR 140 HB3 0.21 0.06 0.05 -0.04 2.98 3.26 1xzoA1 TYR 140 HD2 0.07 0.08 -0.08 -0.04 7.15 7.18 1xzoA1 TYR 140 HE2 0.22 0.04 -0.08 -0.04 6.85 6.99 1xzoA1 LEU 141 H 0.11 0.64 0.34 -0.55 8.37 8.92 1xzoA1 LEU 141 HA -0.06 0.30 1.10 -0.75 4.35 4.94 1xzoA1 LEU 141 HB2 0.20 -0.02 -0.01 -0.04 1.64 1.77 1xzoA1 LEU 141 HB3 0.08 -0.13 0.18 -0.04 1.64 1.74 1xzoA1 LEU 141 HG -0.04 -0.01 -0.33 -0.04 1.64 1.22 1xzoA1 LEU 141 HD13 -0.02 0.06 -0.10 -0.04 0.93 0.83 1xzoA1 LEU 141 HD23 0.06 0.00 -0.19 -0.04 0.89 0.73 1xzoA1 VAL 142 H -0.46 0.96 0.35 -0.55 8.24 8.54 1xzoA1 VAL 142 HA -0.24 0.16 0.98 -0.75 4.13 4.27 1xzoA1 VAL 142 HB -2.36 0.00 0.03 -0.04 2.12 -0.26 1xzoA1 VAL 142 HG13 -0.34 0.07 -0.31 -0.04 0.97 0.35 1xzoA1 VAL 142 HG23 -0.26 -0.02 -0.27 -0.04 0.95 0.36 1xzoA1 GLY 143 H -0.12 0.53 0.26 -0.55 8.43 8.55 1xzoA1 GLY 143 HA2 -0.02 0.18 0.67 -0.51 4.01 4.33 1xzoA1 GLY 143 HA3 -0.02 0.02 0.39 -0.51 4.01 3.89 1xzoA1 PRO 144 HA 0.18 0.37 0.16 -0.51 4.44 4.64 1xzoA1 PRO 144 HB2 0.06 -0.05 0.01 -0.04 2.28 2.26 1xzoA1 PRO 144 HB3 0.08 0.13 -0.26 -0.04 2.02 1.92 1xzoA1 PRO 144 HG2 0.04 -0.03 0.03 -0.04 2.03 2.03 1xzoA1 PRO 144 HG3 0.04 0.25 0.02 -0.04 2.03 2.30 1xzoA1 PRO 144 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 1xzoA1 PRO 144 HD3 0.04 0.26 0.15 -0.04 3.65 4.06 1xzoA1 ASP 145 H 0.06 0.08 -0.37 -0.55 8.40 7.62 1xzoA1 ASP 145 HA 0.07 0.15 0.76 -0.75 4.63 4.85 1xzoA1 ASP 145 HB2 0.03 -0.00 0.04 -0.04 2.71 2.73 1xzoA1 ASP 145 HB3 0.03 0.01 0.14 -0.04 2.70 2.84 1xzoA1 GLY 146 H 0.15 0.54 -0.23 -0.55 8.43 8.34 1xzoA1 GLY 146 HA2 0.25 0.07 0.17 -0.51 4.01 3.99 1xzoA1 GLY 146 HA3 0.14 0.06 0.28 -0.51 4.01 3.98 1xzoA1 LYS 147 H 0.01 -0.02 -0.21 -0.55 8.42 7.64 1xzoA1 LYS 147 HA -0.03 0.37 1.01 -0.75 4.32 4.92 1xzoA1 LYS 147 HB2 -0.03 -0.13 -0.02 -0.04 1.87 1.65 1xzoA1 LYS 147 HB3 -0.05 0.02 -0.18 -0.04 1.79 1.54 1xzoA1 LYS 147 HG2 -0.01 0.09 -0.19 -0.04 1.46 1.31 1xzoA1 LYS 147 HG3 -0.00 -0.03 -0.18 -0.04 1.46 1.21 1xzoA1 LYS 147 HD2 -0.02 -0.06 -0.07 -0.04 1.69 1.50 1xzoA1 LYS 147 HD3 -0.03 -0.05 -0.11 -0.04 1.68 1.44 1xzoA1 LYS 147 HE2 -0.00 0.32 -0.06 -0.04 2.99 3.20 1xzoA1 LYS 147 HE3 -0.00 -0.06 -0.08 -0.04 2.99 2.80 1xzoA1 VAL 148 H -0.08 0.71 0.22 -0.55 8.24 8.55 1xzoA1 VAL 148 HA -0.06 0.13 0.71 -0.75 4.13 4.15 1xzoA1 VAL 148 HB -0.10 -0.13 0.14 -0.04 2.12 1.98 1xzoA1 VAL 148 HG13 0.20 -0.02 -0.09 -0.04 0.97 1.02 1xzoA1 VAL 148 HG23 -0.19 0.06 -0.06 -0.04 0.95 0.72 1xzoA1 LEU 149 H -0.07 0.79 0.47 -0.55 8.37 9.01 1xzoA1 LEU 149 HA -0.12 -0.01 0.89 -0.75 4.35 4.36 1xzoA1 LEU 149 HB2 -0.05 0.03 0.11 -0.04 1.64 1.69 1xzoA1 LEU 149 HB3 -0.06 -0.01 0.07 -0.04 1.64 1.59 1xzoA1 LEU 149 HG -0.08 0.06 0.01 -0.04 1.64 1.60 1xzoA1 LEU 149 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 1xzoA1 LEU 149 HD23 -0.06 -0.00 -0.13 -0.04 0.89 0.67 1xzoA1 LYS 150 H -0.07 0.34 0.33 -0.55 8.42 8.47 1xzoA1 LYS 150 HA -0.22 0.14 0.81 -0.75 4.32 4.30 1xzoA1 LYS 150 HB2 -0.09 -0.04 -0.26 -0.04 1.87 1.45 1xzoA1 LYS 150 HB3 -0.50 -0.01 -0.15 -0.04 1.79 1.10 1xzoA1 LYS 150 HG2 -0.27 -0.01 -0.04 -0.04 1.46 1.10 1xzoA1 LYS 150 HG3 -0.29 0.02 0.14 -0.04 1.46 1.28 1xzoA1 LYS 150 HD2 -0.08 0.05 -0.29 -0.04 1.69 1.32 1xzoA1 LYS 150 HD3 -0.03 -0.06 -0.10 -0.04 1.68 1.45 1xzoA1 LYS 150 HE2 -0.12 0.14 0.02 -0.04 2.99 3.00 1xzoA1 LYS 150 HE3 -0.07 -0.09 -0.24 -0.04 2.99 2.56 1xzoA1 ASP 151 H -0.38 0.24 0.24 -0.55 8.40 7.96 1xzoA1 ASP 151 HA -0.35 0.38 1.07 -0.75 4.63 4.98 1xzoA1 ASP 151 HB2 -0.39 -0.03 0.11 -0.04 2.71 2.36 1xzoA1 ASP 151 HB3 -0.05 0.05 -0.00 -0.04 2.70 2.66 1xzoA1 TYR 152 H -0.18 0.51 0.36 -0.55 8.29 8.43 1xzoA1 TYR 152 HA -0.12 0.15 0.72 -0.75 4.56 4.55 1xzoA1 TYR 152 HB2 -0.10 -0.04 -0.12 -0.04 3.06 2.76 1xzoA1 TYR 152 HB3 -0.14 -0.01 0.10 -0.04 2.98 2.89 1xzoA1 TYR 152 HD2 -0.03 0.04 -0.15 -0.04 7.15 6.96 1xzoA1 TYR 152 HE2 -0.03 0.00 -0.21 -0.04 6.85 6.57 1xzoA1 ASN 153 H -0.05 0.20 0.16 -0.55 8.53 8.29 1xzoA1 ASN 153 HA -0.15 0.10 0.65 -0.75 4.76 4.60 1xzoA1 ASN 153 HB2 -0.09 0.02 0.17 -0.04 2.88 2.94 1xzoA1 ASN 153 HB3 -0.15 0.15 0.17 -0.04 2.79 2.92 1xzoA1 ASN 153 HD21 -0.04 -0.03 0.04 -0.04 7.03 6.96 1xzoA1 ASN 153 HD22 -0.06 0.04 0.05 -0.04 7.74 7.73 1xzoA1 GLY 154 H -0.32 0.56 0.51 -0.55 8.43 8.64 1xzoA1 GLY 154 HA2 -1.19 0.12 0.66 -0.51 4.01 3.09 1xzoA1 GLY 154 HA3 -1.06 0.03 0.24 -0.51 4.01 2.71 1xzoA1 VAL 155 H -0.14 -0.03 -0.09 -0.55 8.24 7.43 1xzoA1 VAL 155 HA 0.08 0.15 0.38 -0.75 4.13 3.98 1xzoA1 VAL 155 HG13 0.04 0.06 -0.01 -0.04 0.97 1.02 1xzoA1 GLU 156 H -0.09 0.07 0.01 -0.55 8.60 8.04 1xzoA1 GLU 156 HA -0.03 0.09 0.58 -0.75 4.29 4.18 1xzoA1 GLU 156 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.04 1xzoA1 GLU 156 HB3 0.03 0.13 -0.11 -0.04 1.99 2.00 1xzoA1 GLU 156 HG2 -0.01 -0.09 -0.09 -0.04 2.34 2.10 1xzoA1 GLU 156 HG3 -0.04 0.02 -0.07 -0.04 2.34 2.21 1xzoA1 ASN 157 H -0.10 0.17 0.09 -0.55 8.53 8.15 1xzoA1 ASN 157 HA -0.12 0.05 0.29 -0.75 4.76 4.24 1xzoA1 ASN 157 HB2 -0.08 0.12 -0.01 -0.04 2.88 2.88 1xzoA1 ASN 157 HB3 -0.07 0.01 0.17 -0.04 2.79 2.86 1xzoA1 ASN 157 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.94 1xzoA1 ASN 157 HD22 -0.03 0.04 -0.16 -0.04 7.74 7.55 1xzoA1 THR 158 H -0.45 -0.01 -0.32 -0.55 8.28 6.96 1xzoA1 THR 158 HA -0.35 0.21 0.48 -0.75 4.39 3.97 1xzoA1 THR 158 HB -1.12 -0.09 0.04 -0.04 4.32 3.11 1xzoA1 THR 158 HG23 -0.47 -0.00 -0.18 -0.04 1.22 0.52 1xzoA1 PRO 159 HA -0.12 0.09 0.52 -0.51 4.44 4.43 1xzoA1 PRO 159 HB2 -0.06 -0.11 0.20 -0.04 2.28 2.28 1xzoA1 PRO 159 HB3 -0.06 0.13 0.16 -0.04 2.02 2.21 1xzoA1 PRO 159 HG2 -0.18 -0.02 0.11 -0.04 2.03 1.90 1xzoA1 PRO 159 HG3 0.05 0.08 0.16 -0.04 2.03 2.27 1xzoA1 PRO 159 HD2 -0.22 0.09 0.17 -0.04 3.68 3.68 1xzoA1 PRO 159 HD3 -0.14 0.24 0.31 -0.04 3.65 4.02 1xzoA1 TYR 160 H -0.13 0.47 0.15 -0.55 8.29 8.22 1xzoA1 TYR 160 HA -0.09 0.06 0.05 -0.75 4.56 3.82 1xzoA1 TYR 160 HB2 -0.04 -0.02 0.07 -0.04 3.06 3.03 1xzoA1 TYR 160 HB3 -0.04 0.04 -0.06 -0.04 2.98 2.89 1xzoA1 TYR 160 HD2 -0.02 -0.02 -0.00 -0.04 7.15 7.07 1xzoA1 TYR 160 HE2 0.03 0.08 0.02 -0.04 6.85 6.93 1xzoA1 ASP 161 H 0.06 0.09 -0.13 -0.55 8.40 7.88 1xzoA1 ASP 161 HA 0.02 0.13 0.53 -0.75 4.63 4.55 1xzoA1 ASP 161 HB2 0.01 -0.03 0.04 -0.04 2.71 2.69 1xzoA1 ASP 161 HB3 0.01 0.07 0.00 -0.04 2.70 2.73 1xzoA1 ASP 162 H -0.03 0.09 -0.24 -0.55 8.40 7.67 1xzoA1 ASP 162 HA -0.00 0.10 0.51 -0.75 4.63 4.48 1xzoA1 ASP 162 HB2 -0.00 -0.04 0.09 -0.04 2.71 2.72 1xzoA1 ASP 162 HB3 -0.04 0.10 0.11 -0.04 2.70 2.83 1xzoA1 ILE 163 H -0.20 0.56 -0.12 -0.55 8.25 7.94 1xzoA1 ILE 163 HA -0.37 0.02 0.31 -0.75 4.18 3.38 1xzoA1 ILE 163 HB -0.21 0.09 0.04 -0.04 1.89 1.77 1xzoA1 ILE 163 HG23 -0.22 -0.00 -0.18 -0.04 0.93 0.49 1xzoA1 ILE 164 H -0.05 0.59 -0.12 -0.55 8.25 8.12 1xzoA1 ILE 164 HA -0.03 0.02 0.25 -0.75 4.18 3.67 1xzoA1 ILE 164 HB -0.01 0.05 0.13 -0.04 1.89 2.02 1xzoA1 ILE 164 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.74 1xzoA1 SER 165 H -0.02 0.39 -0.33 -0.55 8.46 7.96 1xzoA1 SER 165 HA -0.00 0.04 0.41 -0.75 4.49 4.19 1xzoA1 SER 165 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 1xzoA1 SER 165 HB3 0.00 0.06 0.19 -0.04 3.93 4.14 1xzoA1 ASP 166 H 0.01 0.57 -0.16 -0.55 8.40 8.26 1xzoA1 ASP 166 HA 0.03 0.00 0.46 -0.75 4.63 4.37 1xzoA1 ASP 166 HB2 0.08 0.09 0.13 -0.04 2.71 2.97 1xzoA1 ASP 166 HB3 0.09 -0.07 -0.03 -0.04 2.70 2.65 1xzoA1 VAL 167 H -0.01 0.60 -0.13 -0.55 8.24 8.15 1xzoA1 VAL 167 HA 0.01 0.00 0.38 -0.75 4.13 3.76 1xzoA1 VAL 167 HB -0.01 0.13 0.11 -0.04 2.12 2.31 1xzoA1 VAL 167 HG13 0.00 -0.00 -0.22 -0.04 0.97 0.71 1xzoA1 VAL 167 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 1xzoA1 LYS 168 H 0.00 0.49 -0.14 -0.55 8.42 8.22 1xzoA1 LYS 168 HA 0.01 0.03 0.48 -0.75 4.32 4.08 1xzoA1 LYS 168 HB2 0.00 0.10 0.19 -0.04 1.87 2.12 1xzoA1 LYS 168 HB3 0.01 -0.01 0.00 -0.04 1.79 1.74 1xzoA1 LYS 168 HG2 0.00 -0.02 0.04 -0.04 1.46 1.45 1xzoA1 LYS 168 HG3 0.00 -0.03 0.03 -0.04 1.46 1.43 1xzoA1 LYS 168 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1xzoA1 LYS 168 HD3 -0.00 0.06 -0.02 -0.04 1.68 1.68 1xzoA1 LYS 168 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1xzoA1 LYS 168 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1xzoA1 SER 169 H 0.01 0.44 -0.15 -0.55 8.46 8.22 1xzoA1 SER 169 HA 0.01 0.07 0.48 -0.75 4.49 4.29 1xzoA1 SER 169 HB2 0.01 0.15 0.03 -0.04 3.95 4.09 1xzoA1 SER 169 HB3 0.01 0.00 0.12 -0.04 3.93 4.02 1xzoA1 ALA 170 H 0.01 0.62 -0.14 -0.55 8.40 8.35 1xzoA1 ALA 170 HA 0.00 -0.01 0.59 -0.75 4.34 4.16 1xzoA1 ALA 170 HB3 0.00 -0.03 0.08 -0.04 1.41 1.43 1xzoA1 SER 171 H 0.01 0.40 -0.33 -0.55 8.46 7.99 1xzoA1 SER 171 HA 0.03 0.00 0.56 -0.75 4.49 4.32 1xzoA1 SER 171 HB2 0.02 0.11 0.09 -0.04 3.95 4.13 1xzoA1 SER 171 HB3 0.02 -0.09 0.15 -0.04 3.93 3.97 1xzoA1 THR 172 H 0.01 0.37 -0.48 -0.55 8.28 7.64 1xzoA1 THR 172 HA 0.01 -0.02 0.15 -0.75 4.39 3.78 1xzoA1 THR 172 HB 0.01 -0.16 0.12 -0.04 4.32 4.24 1xzoA1 THR 172 HG23 0.01 0.03 0.10 -0.04 1.22 1.32 1xzoA1 LEU 173 H 0.01 0.05 0.17 -0.55 8.37 8.06 1xzoA1 LEU 173 HA 0.01 -0.05 0.35 -0.75 4.35 3.90 1xzoA1 LEU 173 HB2 0.01 0.02 -0.15 -0.04 1.64 1.47 1xzoA1 LEU 173 HB3 0.01 0.03 0.30 -0.04 1.64 1.94 1xzoA1 LEU 173 HG 0.00 -0.02 0.05 -0.04 1.64 1.63 1xzoA1 LEU 173 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1xzoA1 LEU 173 HD23 0.00 -0.01 0.03 -0.04 0.89 0.88 1xzoA1 LYS 174 H 0.01 0.27 -0.03 -0.55 8.42 8.12 1xzoA1 LYS 174 HA 0.01 -0.00 0.05 -0.75 4.32 3.63 1xzoA1 LYS 174 HB2 0.02 -0.07 0.12 -0.04 1.87 1.90 1xzoA1 LYS 174 HB3 0.02 0.22 0.29 -0.04 1.79 2.28 1xzoA1 LYS 174 HG2 0.03 -0.03 -0.13 -0.04 1.46 1.28 1xzoA1 LYS 174 HG3 0.02 0.28 -0.32 -0.04 1.46 1.39 1xzoA1 LYS 174 HD2 0.03 -0.08 0.08 -0.04 1.69 1.68 1xzoA1 LYS 174 HD3 0.03 -0.03 0.07 -0.04 1.68 1.71 1xzoA1 LYS 174 HE2 0.05 -0.08 -0.08 -0.04 2.99 2.84 1xzoA1 LYS 174 HE3 0.03 0.07 0.06 -0.04 2.99 3.12