============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 17 0.840 35.544 -11.458 18.308 -99.200 -91.000 TYR 22 0.840 46.435 -1.473 5.011 -99.200 -91.000 TYR 49 0.840 41.931 9.690 8.438 -99.200 -91.000 PHE 60 1.000 49.588 20.940 11.438 -99.200 -91.000 TRP 73 1.040 47.262 25.367 33.224 -99.200 -91.000 TRP6 73 1.020 46.245 27.116 34.426 -99.200 -91.000 PHE 80 1.000 42.750 18.655 29.900 -99.200 -91.000 PHE 87 1.000 50.960 16.478 34.652 -99.200 -91.000 PHE 118 1.000 50.077 24.625 14.832 -99.200 -91.000 PHE 126 1.000 41.221 17.869 15.559 -99.200 -91.000 TYR 133 0.840 39.176 13.789 7.265 -99.200 -91.000 HIS 143 0.900 28.213 12.726 16.824 -99.200 -91.000 PHE 144 1.000 35.133 10.098 16.632 -99.200 -91.000 HIS 148 0.900 39.120 15.870 25.459 -99.200 -91.000 TYR 156 0.840 27.138 6.956 18.137 -99.200 -91.000 TYR 177 0.840 50.115 2.372 11.521 -99.200 -91.000 TYR 180 0.840 49.275 5.883 15.948 -99.200 -91.000 PHE 185 1.000 56.454 11.945 24.001 -99.200 -91.000 PHE 187 1.000 56.599 18.134 26.978 -99.200 -91.000 TRP 200 1.040 58.244 -2.984 25.385 -99.200 -91.000 TRP6 200 1.020 56.803 -1.125 25.152 -99.200 -91.000 HIS 213 0.900 39.587 0.404 32.170 -99.200 -91.000 TYR 219 0.840 40.988 -3.628 30.889 -99.200 -91.000 PHE 242 1.000 46.019 -5.143 34.460 -99.200 -91.000 TRP 255 1.040 41.593 -18.450 14.224 -99.200 -91.000 TRP6 255 1.020 40.138 -17.122 12.918 -99.200 -91.000 PHE 257 1.000 49.483 -11.900 10.715 -99.200 -91.000 PHE 259 1.000 43.693 -21.921 11.769 -99.200 -91.000 PHE 260 1.000 41.142 -17.100 7.672 -99.200 -91.000 PHE 272 1.000 40.951 -11.769 -15.556 -99.200 -91.000 TRP 278 1.040 31.334 -5.130 -32.652 -99.200 -91.000 TRP6 278 1.020 31.715 -5.949 -34.820 -99.200 -91.000 PHE 279 1.000 29.467 0.633 -34.010 -99.200 -91.000 TYR 294 0.840 46.700 -5.780 -2.358 -99.200 -91.000 TYR 309 0.840 36.458 -12.229 -19.401 -99.200 -91.000 HIS 317 0.900 27.752 -1.572 -29.920 -99.200 -91.000 PHE 331 1.000 40.004 -12.525 -8.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nzoA1 ASN 4 HA 0.01 0.01 0.15 -0.75 4.76 4.17 1nzoA1 ASN 4 HB2 0.01 -0.01 -0.03 -0.04 2.88 2.81 1nzoA1 ASN 4 HB3 0.01 0.03 -0.01 -0.04 2.79 2.78 1nzoA1 ASN 4 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 1nzoA1 ASN 4 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 1nzoA1 ILE 5 H 0.01 0.24 0.12 -0.55 8.25 8.06 1nzoA1 ILE 5 HA 0.01 0.11 0.58 -0.75 4.18 4.12 1nzoA1 ILE 5 HB 0.01 -0.01 0.11 -0.04 1.89 1.96 1nzoA1 ILE 5 HG12 0.01 -0.02 0.02 -0.04 1.49 1.46 1nzoA1 ILE 5 HG13 0.01 0.05 0.00 -0.04 1.21 1.24 1nzoA1 ILE 5 HG23 0.01 0.01 -0.05 -0.04 0.93 0.85 1nzoA1 ILE 5 HD13 0.02 0.00 0.05 -0.04 0.88 0.91 1nzoA1 LYS 6 H 0.01 0.11 -0.07 -0.55 8.42 7.92 1nzoA1 LYS 6 HA 0.00 0.14 0.44 -0.75 4.32 4.14 1nzoA1 LYS 6 HB2 0.01 -0.02 0.06 -0.04 1.87 1.87 1nzoA1 LYS 6 HB3 0.01 0.03 -0.03 -0.04 1.79 1.76 1nzoA1 LYS 6 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 1nzoA1 LYS 6 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 1nzoA1 LYS 6 HD2 0.00 0.06 0.03 -0.04 1.69 1.74 1nzoA1 LYS 6 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1nzoA1 LYS 6 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1nzoA1 LYS 6 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1nzoA1 THR 7 H 0.01 0.05 -0.52 -0.55 8.28 7.27 1nzoA1 THR 7 HA 0.01 0.26 0.86 -0.75 4.39 4.76 1nzoA1 THR 7 HB 0.01 0.02 0.09 -0.04 4.32 4.41 1nzoA1 THR 7 HG23 0.01 -0.02 -0.18 -0.04 1.22 0.99 1nzoA1 MET 8 H -0.00 0.12 -0.31 -0.55 8.47 7.73 1nzoA1 MET 8 HA -0.00 -0.04 0.44 -0.75 4.52 4.16 1nzoA1 MET 8 HB2 -0.02 -0.05 -0.04 -0.04 2.15 2.00 1nzoA1 MET 8 HB3 -0.00 0.02 0.17 -0.04 2.03 2.18 1nzoA1 MET 8 HG2 -0.01 0.30 0.06 -0.04 2.63 2.95 1nzoA1 MET 8 HG3 -0.04 -0.02 -0.15 -0.04 2.56 2.31 1nzoA1 MET 8 HE3 0.10 -0.00 -0.02 -0.04 2.10 2.14 1nzoA1 ILE 9 H -0.00 0.10 0.17 -0.55 8.25 7.97 1nzoA1 ILE 9 HA -0.01 0.23 0.85 -0.75 4.18 4.50 1nzoA1 ILE 9 HB 0.04 0.04 0.09 -0.04 1.89 2.03 1nzoA1 ILE 9 HG12 0.10 0.16 -0.28 -0.04 1.49 1.43 1nzoA1 ILE 9 HG13 0.12 0.03 0.05 -0.04 1.21 1.37 1nzoA1 ILE 9 HG23 0.03 -0.03 0.11 -0.04 0.93 0.99 1nzoA1 ILE 9 HD13 0.08 -0.03 0.00 -0.04 0.88 0.89 1nzoA1 PRO 10 HA -0.18 -0.03 0.34 -0.51 4.44 4.06 1nzoA1 PRO 10 HB2 -0.24 0.06 -0.11 -0.04 2.28 1.95 1nzoA1 PRO 10 HB3 -1.35 -0.01 0.05 -0.04 2.02 0.67 1nzoA1 PRO 10 HG2 -0.76 0.03 0.03 -0.04 2.03 1.30 1nzoA1 PRO 10 HG3 -0.53 0.07 0.02 -0.04 2.03 1.55 1nzoA1 PRO 10 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 1nzoA1 PRO 10 HD3 -0.14 0.33 0.17 -0.04 3.65 3.96 1nzoA1 GLY 11 H -0.01 0.05 0.15 -0.55 8.43 8.07 1nzoA1 GLY 11 HA2 0.05 0.09 0.61 -0.51 4.01 4.24 1nzoA1 GLY 11 HA3 0.02 -0.02 0.30 -0.51 4.01 3.80 1nzoA1 VAL 12 H -0.06 0.09 0.14 -0.55 8.24 7.86 1nzoA1 VAL 12 HA -1.07 0.16 0.62 -0.75 4.13 3.09 1nzoA1 VAL 12 HB -0.19 -0.06 0.04 -0.04 2.12 1.87 1nzoA1 VAL 12 HG13 -0.62 0.04 -0.09 -0.04 0.97 0.26 1nzoA1 VAL 12 HG23 -0.11 0.01 0.04 -0.04 0.95 0.84 1nzoA1 PRO 13 HA -0.15 0.02 0.37 -0.51 4.44 4.18 1nzoA1 PRO 13 HB2 -0.23 0.04 -0.17 -0.04 2.28 1.87 1nzoA1 PRO 13 HB3 -0.12 -0.00 0.04 -0.04 2.02 1.90 1nzoA1 PRO 13 HG2 -0.36 0.03 -0.08 -0.04 2.03 1.58 1nzoA1 PRO 13 HG3 -0.24 0.07 0.02 -0.04 2.03 1.84 1nzoA1 PRO 13 HD2 -1.17 0.05 0.09 -0.04 3.68 2.61 1nzoA1 PRO 13 HD3 -1.90 0.27 0.21 -0.04 3.65 2.19 1nzoA1 GLN 14 H -0.09 0.07 0.11 -0.55 8.47 8.02 1nzoA1 GLN 14 HA -0.06 0.11 0.57 -0.75 4.36 4.23 1nzoA1 GLN 14 HB2 -0.04 0.02 0.10 -0.04 2.15 2.20 1nzoA1 GLN 14 HB3 -0.04 -0.05 0.02 -0.04 2.02 1.91 1nzoA1 GLN 14 HG2 -0.01 -0.03 -0.06 -0.04 2.40 2.26 1nzoA1 GLN 14 HG3 -0.01 0.03 -0.13 -0.04 2.39 2.24 1nzoA1 GLN 14 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 1nzoA1 GLN 14 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 1nzoA1 ILE 15 H -0.02 0.25 0.12 -0.55 8.25 8.05 1nzoA1 ILE 15 HA -0.13 0.15 0.94 -0.75 4.18 4.38 1nzoA1 ILE 15 HB -0.19 0.03 -0.01 -0.04 1.89 1.68 1nzoA1 ILE 15 HG12 -0.42 0.17 -0.46 -0.04 1.49 0.74 1nzoA1 ILE 15 HG13 -1.37 -0.03 -0.19 -0.04 1.21 -0.42 1nzoA1 ILE 15 HG23 -0.22 -0.02 -0.22 -0.04 0.93 0.43 1nzoA1 ILE 15 HD13 -0.33 0.04 -0.22 -0.04 0.88 0.33 1nzoA1 ASP 16 H -0.04 0.14 0.00 -0.55 8.40 7.95 1nzoA1 ASP 16 HA 0.02 0.20 0.59 -0.75 4.63 4.69 1nzoA1 ASP 16 HB2 -0.00 0.04 0.04 -0.04 2.71 2.75 1nzoA1 ASP 16 HB3 -0.00 -0.11 0.22 -0.04 2.70 2.77 1nzoA1 ALA 17 H 0.07 0.71 0.05 -0.55 8.40 8.68 1nzoA1 ALA 17 HA 0.07 0.14 0.60 -0.75 4.34 4.39 1nzoA1 ALA 17 HB3 0.09 0.02 -0.30 -0.04 1.41 1.18 1nzoA1 GLU 18 H 0.06 0.41 0.15 -0.55 8.60 8.68 1nzoA1 GLU 18 HA 0.03 0.03 0.53 -0.75 4.29 4.12 1nzoA1 GLU 18 HB2 0.03 0.08 0.19 -0.04 2.09 2.35 1nzoA1 GLU 18 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 1nzoA1 GLU 18 HG2 0.04 0.05 0.18 -0.04 2.34 2.56 1nzoA1 GLU 18 HG3 0.03 0.00 0.14 -0.04 2.34 2.47 1nzoA1 SER 19 H 0.07 0.41 0.09 -0.55 8.46 8.49 1nzoA1 SER 19 HA -0.07 0.37 0.97 -0.75 4.49 5.01 1nzoA1 SER 19 HB2 0.02 -0.10 0.04 -0.04 3.95 3.88 1nzoA1 SER 19 HB3 -0.02 -0.09 0.02 -0.04 3.93 3.81 1nzoA1 TYR 20 H -0.22 0.54 0.32 -0.55 8.29 8.37 1nzoA1 TYR 20 HA 0.00 0.23 0.61 -0.75 4.56 4.64 1nzoA1 TYR 20 HB2 -0.01 0.04 0.17 -0.04 3.06 3.22 1nzoA1 TYR 20 HB3 -0.01 0.09 -0.09 -0.04 2.98 2.93 1nzoA1 TYR 20 HD2 -0.03 0.05 -0.43 -0.04 7.15 6.70 1nzoA1 TYR 20 HE2 -0.08 0.01 -0.25 -0.04 6.85 6.48 1nzoA1 ILE 21 H 0.18 0.59 0.43 -0.55 8.25 8.90 1nzoA1 ILE 21 HA 0.10 0.26 0.69 -0.75 4.18 4.49 1nzoA1 ILE 21 HB -0.00 -0.07 -0.06 -0.04 1.89 1.72 1nzoA1 ILE 21 HG12 0.02 0.03 -0.10 -0.04 1.49 1.40 1nzoA1 ILE 21 HG13 0.01 0.12 0.18 -0.04 1.21 1.48 1nzoA1 ILE 21 HG23 0.04 -0.00 -0.20 -0.04 0.93 0.72 1nzoA1 ILE 21 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 1nzoA1 LEU 22 H 0.08 0.49 0.33 -0.55 8.37 8.73 1nzoA1 LEU 22 HA 0.05 0.22 0.97 -0.75 4.35 4.83 1nzoA1 LEU 22 HB2 0.12 -0.03 -0.11 -0.04 1.64 1.58 1nzoA1 LEU 22 HB3 0.12 -0.10 0.12 -0.04 1.64 1.74 1nzoA1 LEU 22 HG 0.09 -0.07 -0.17 -0.04 1.64 1.45 1nzoA1 LEU 22 HD13 0.27 0.02 -0.11 -0.04 0.93 1.07 1nzoA1 LEU 22 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.68 1nzoA1 ILE 23 H 0.00 0.71 0.36 -0.55 8.25 8.77 1nzoA1 ILE 23 HA -0.04 0.31 1.14 -0.75 4.18 4.84 1nzoA1 ILE 23 HB -0.03 0.12 -0.19 -0.04 1.89 1.75 1nzoA1 ILE 23 HG12 0.00 -0.00 -0.06 -0.04 1.49 1.39 1nzoA1 ILE 23 HG13 0.00 -0.10 -0.39 -0.04 1.21 0.68 1nzoA1 ILE 23 HG23 -0.01 -0.04 -0.27 -0.04 0.93 0.58 1nzoA1 ILE 23 HD13 -0.01 0.03 -0.24 -0.04 0.88 0.62 1nzoA1 ASP 24 H -0.06 0.51 0.16 -0.55 8.40 8.45 1nzoA1 ASP 24 HA -0.04 0.20 0.88 -0.75 4.63 4.92 1nzoA1 ASP 24 HB2 -0.07 0.11 0.05 -0.04 2.71 2.76 1nzoA1 ASP 24 HB3 -0.06 -0.18 0.14 -0.04 2.70 2.57 1nzoA1 TYR 25 H 0.09 0.69 0.29 -0.55 8.29 8.81 1nzoA1 TYR 25 HA -0.08 0.08 0.22 -0.75 4.56 4.02 1nzoA1 TYR 25 HB2 -0.09 -0.01 -0.10 -0.04 3.06 2.82 1nzoA1 TYR 25 HB3 -0.09 0.02 0.08 -0.04 2.98 2.95 1nzoA1 TYR 25 HD2 -0.13 -0.06 -0.08 -0.04 7.15 6.84 1nzoA1 TYR 25 HE2 -0.13 0.09 -0.05 -0.04 6.85 6.73 1nzoA1 ASN 26 H -0.08 0.01 -0.09 -0.55 8.53 7.82 1nzoA1 ASN 26 HA -0.57 0.22 0.53 -0.75 4.76 4.18 1nzoA1 ASN 26 HB2 -0.31 -0.11 0.07 -0.04 2.88 2.49 1nzoA1 ASN 26 HB3 -1.20 0.06 -0.05 -0.04 2.79 1.55 1nzoA1 ASN 26 HD21 -0.15 0.03 -0.05 -0.04 7.03 6.83 1nzoA1 ASN 26 HD22 -0.64 0.05 -0.01 -0.04 7.74 7.09 1nzoA1 SER 27 H -0.09 -0.06 -0.13 -0.55 8.46 7.64 1nzoA1 SER 27 HA 0.01 0.27 0.66 -0.75 4.49 4.68 1nzoA1 SER 27 HB2 -0.02 0.14 0.04 -0.04 3.95 4.07 1nzoA1 SER 27 HB3 0.02 -0.08 -0.40 -0.04 3.93 3.43 1nzoA1 GLY 28 H -0.09 0.34 -0.23 -0.55 8.43 7.90 1nzoA1 GLY 28 HA2 -0.07 0.07 0.25 -0.51 4.01 3.75 1nzoA1 GLY 28 HA3 -0.06 0.13 0.48 -0.51 4.01 4.05 1nzoA1 LYS 29 H -0.05 -0.08 -0.29 -0.55 8.42 7.45 1nzoA1 LYS 29 HA -0.04 0.13 0.36 -0.75 4.32 4.00 1nzoA1 LYS 29 HB2 -0.05 0.00 0.06 -0.04 1.87 1.83 1nzoA1 LYS 29 HB3 -0.09 -0.14 0.03 -0.04 1.79 1.55 1nzoA1 LYS 29 HG2 -0.11 0.04 -0.12 -0.04 1.46 1.23 1nzoA1 LYS 29 HG3 -0.09 0.11 -0.44 -0.04 1.46 1.00 1nzoA1 LYS 29 HD2 -0.03 -0.05 0.08 -0.04 1.69 1.64 1nzoA1 LYS 29 HD3 -0.03 -0.03 0.05 -0.04 1.68 1.63 1nzoA1 LYS 29 HE2 -0.01 0.07 0.04 -0.04 2.99 3.05 1nzoA1 LYS 29 HE3 -0.03 0.05 0.01 -0.04 2.99 2.98 1nzoA1 VAL 30 H -0.04 0.18 0.20 -0.55 8.24 8.02 1nzoA1 VAL 30 HA -0.03 0.13 0.82 -0.75 4.13 4.30 1nzoA1 VAL 30 HB -0.02 0.01 0.17 -0.04 2.12 2.24 1nzoA1 VAL 30 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.75 1nzoA1 VAL 30 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1nzoA1 LEU 31 H -0.04 0.66 0.41 -0.55 8.37 8.85 1nzoA1 LEU 31 HA -0.25 0.13 0.52 -0.75 4.35 3.99 1nzoA1 LEU 31 HB2 0.00 -0.02 -0.00 -0.04 1.64 1.58 1nzoA1 LEU 31 HB3 -0.29 0.02 -0.03 -0.04 1.64 1.30 1nzoA1 LEU 31 HG -0.21 -0.01 -0.14 -0.04 1.64 1.24 1nzoA1 LEU 31 HD13 -0.33 -0.01 -0.15 -0.04 0.93 0.40 1nzoA1 LEU 31 HD23 -0.83 0.00 -0.20 -0.04 0.89 -0.17 1nzoA1 ALA 32 H 0.07 0.22 0.16 -0.55 8.40 8.31 1nzoA1 ALA 32 HA 0.09 0.13 0.42 -0.75 4.34 4.22 1nzoA1 ALA 32 HB3 0.12 0.05 -0.08 -0.04 1.41 1.45 1nzoA1 GLU 33 H -0.01 0.38 0.19 -0.55 8.60 8.61 1nzoA1 GLU 33 HA -0.18 0.20 0.71 -0.75 4.29 4.27 1nzoA1 GLU 33 HB2 -0.11 -0.08 0.13 -0.04 2.09 1.99 1nzoA1 GLU 33 HB3 -0.04 0.05 -0.22 -0.04 1.99 1.75 1nzoA1 GLU 33 HG2 -0.04 0.02 -0.06 -0.04 2.34 2.22 1nzoA1 GLU 33 HG3 -0.10 -0.02 -0.18 -0.04 2.34 2.00 1nzoA1 GLN 34 H -0.59 0.59 0.27 -0.55 8.47 8.19 1nzoA1 GLN 34 HA -0.26 0.08 0.64 -0.75 4.36 4.07 1nzoA1 GLN 34 HB2 -0.57 0.09 -0.06 -0.04 2.15 1.57 1nzoA1 GLN 34 HB3 -1.00 -0.04 0.07 -0.04 2.02 1.00 1nzoA1 GLN 34 HG2 -0.16 0.06 -0.08 -0.04 2.40 2.17 1nzoA1 GLN 34 HG3 -0.14 -0.01 0.10 -0.04 2.39 2.30 1nzoA1 GLN 34 HE21 0.09 -0.01 0.04 -0.04 6.97 7.06 1nzoA1 GLN 34 HE22 0.01 -0.00 0.03 -0.04 7.69 7.68 1nzoA1 ASN 35 H -0.13 0.19 0.18 -0.55 8.53 8.22 1nzoA1 ASN 35 HA -0.08 0.01 0.42 -0.75 4.76 4.36 1nzoA1 ASN 35 HB2 -0.09 0.34 0.06 -0.04 2.88 3.15 1nzoA1 ASN 35 HB3 -0.05 -0.06 0.28 -0.04 2.79 2.91 1nzoA1 ASN 35 HD21 -0.04 -0.04 0.06 -0.04 7.03 6.97 1nzoA1 ASN 35 HD22 -0.04 0.45 0.13 -0.04 7.74 8.23 1nzoA1 ALA 36 H -0.11 0.11 -0.17 -0.55 8.40 7.68 1nzoA1 ALA 36 HA -0.06 0.08 0.36 -0.75 4.34 3.97 1nzoA1 ALA 36 HB3 -0.07 0.05 0.07 -0.04 1.41 1.42 1nzoA1 ASP 37 H -0.05 0.06 -0.29 -0.55 8.40 7.58 1nzoA1 ASP 37 HA -0.02 0.11 0.86 -0.75 4.63 4.82 1nzoA1 ASP 37 HB2 -0.03 0.02 -0.01 -0.04 2.71 2.64 1nzoA1 ASP 37 HB3 -0.02 0.06 0.08 -0.04 2.70 2.77 1nzoA1 VAL 38 H -0.04 0.23 -0.17 -0.55 8.24 7.72 1nzoA1 VAL 38 HA -0.05 0.03 0.40 -0.75 4.13 3.75 1nzoA1 VAL 38 HB -0.03 0.09 0.12 -0.04 2.12 2.26 1nzoA1 VAL 38 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.74 1nzoA1 VAL 38 HG23 -0.04 -0.04 0.06 -0.04 0.95 0.89 1nzoA1 ARG 39 H -0.08 0.07 0.19 -0.55 8.46 8.09 1nzoA1 ARG 39 HA -0.01 0.24 0.53 -0.75 4.34 4.35 1nzoA1 ARG 39 HB2 -0.19 -0.06 0.16 -0.04 1.90 1.78 1nzoA1 ARG 39 HB3 -0.29 0.01 0.00 -0.04 1.80 1.48 1nzoA1 ARG 39 HG2 -0.13 0.10 -0.03 -0.04 1.67 1.56 1nzoA1 ARG 39 HG3 -0.17 -0.03 0.09 -0.04 1.67 1.52 1nzoA1 ARG 39 HD2 -0.50 -0.03 -0.02 -0.04 3.22 2.63 1nzoA1 ARG 39 HD3 -1.55 0.00 -0.11 -0.04 3.22 1.52 1nzoA1 ARG 40 H 0.05 0.72 0.45 -0.55 8.46 9.12 1nzoA1 ARG 40 HA 0.01 0.15 0.78 -0.75 4.34 4.53 1nzoA1 ARG 40 HB2 0.03 -0.05 -0.16 -0.04 1.90 1.68 1nzoA1 ARG 40 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.75 1nzoA1 ARG 40 HG2 -0.00 0.06 -0.19 -0.04 1.67 1.50 1nzoA1 ARG 40 HG3 0.00 0.15 -0.39 -0.04 1.67 1.40 1nzoA1 ARG 40 HD2 0.01 0.00 -0.15 -0.04 3.22 3.04 1nzoA1 ARG 40 HD3 0.02 -0.11 -0.19 -0.04 3.22 2.90 1nzoA1 ASP 41 H 0.02 0.17 0.08 -0.55 8.40 8.12 1nzoA1 ASP 41 HA 0.06 0.19 0.49 -0.75 4.63 4.62 1nzoA1 ASP 41 HB2 0.02 0.10 0.07 -0.04 2.71 2.85 1nzoA1 ASP 41 HB3 0.00 -0.02 0.06 -0.04 2.70 2.70 1nzoA1 PRO 42 HA 0.06 0.12 0.32 -0.51 4.44 4.44 1nzoA1 PRO 42 HB2 0.14 -0.02 -0.25 -0.04 2.28 2.11 1nzoA1 PRO 42 HB3 0.11 0.02 -0.12 -0.04 2.02 1.99 1nzoA1 PRO 42 HG2 0.13 0.02 -0.07 -0.04 2.03 2.07 1nzoA1 PRO 42 HG3 0.04 0.05 -0.24 -0.04 2.03 1.85 1nzoA1 PRO 42 HD2 0.07 0.07 0.11 -0.04 3.68 3.89 1nzoA1 PRO 42 HD3 0.07 0.32 0.23 -0.04 3.65 4.23 1nzoA1 ALA 43 H 0.06 0.11 -0.22 -0.55 8.40 7.80 1nzoA1 ALA 43 HA 0.04 0.11 0.25 -0.75 4.34 3.98 1nzoA1 ALA 43 HB3 0.01 0.05 -0.08 -0.04 1.41 1.35 1nzoA1 SER 44 H 0.06 0.11 0.17 -0.55 8.46 8.25 1nzoA1 SER 44 HA 0.07 0.15 0.42 -0.75 4.49 4.38 1nzoA1 SER 44 HB2 0.07 -0.08 0.24 -0.04 3.95 4.14 1nzoA1 SER 44 HB3 0.07 0.12 0.05 -0.04 3.93 4.13 1nzoA1 LEU 45 H 0.08 0.48 -0.38 -0.55 8.37 8.01 1nzoA1 LEU 45 HA 0.09 0.07 0.27 -0.75 4.35 4.02 1nzoA1 LEU 45 HB2 0.10 0.01 -0.10 -0.04 1.64 1.62 1nzoA1 LEU 45 HB3 0.09 -0.04 -0.04 -0.04 1.64 1.60 1nzoA1 LEU 45 HG 0.07 0.23 -0.03 -0.04 1.64 1.87 1nzoA1 LEU 45 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.77 1nzoA1 LEU 45 HD23 0.08 -0.02 -0.28 -0.04 0.89 0.62 1nzoA1 THR 46 H 0.12 0.45 -0.60 -0.55 8.28 7.70 1nzoA1 THR 46 HA 0.17 0.01 0.25 -0.75 4.39 4.06 1nzoA1 THR 46 HB 0.10 0.19 -0.17 -0.04 4.32 4.40 1nzoA1 THR 46 HG23 -0.07 -0.04 -0.30 -0.04 1.22 0.76 1nzoA1 LYS 47 H 0.06 0.57 -0.37 -0.55 8.42 8.13 1nzoA1 LYS 47 HA 0.02 0.00 0.32 -0.75 4.32 3.91 1nzoA1 LYS 47 HB2 0.07 0.24 0.06 -0.04 1.87 2.20 1nzoA1 LYS 47 HB3 0.05 -0.03 0.01 -0.04 1.79 1.78 1nzoA1 LYS 47 HG2 0.04 -0.06 0.06 -0.04 1.46 1.46 1nzoA1 LYS 47 HG3 0.06 0.06 0.08 -0.04 1.46 1.62 1nzoA1 LYS 47 HD2 0.05 0.07 0.10 -0.04 1.69 1.87 1nzoA1 LYS 47 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1nzoA1 LYS 47 HE2 0.02 0.34 -0.18 -0.04 2.99 3.14 1nzoA1 LYS 47 HE3 0.06 -0.15 -0.14 -0.04 2.99 2.72 1nzoA1 MET 48 H 0.07 0.54 -0.46 -0.55 8.47 8.07 1nzoA1 MET 48 HA 0.15 0.09 0.51 -0.75 4.52 4.51 1nzoA1 MET 48 HB2 0.06 0.19 0.07 -0.04 2.15 2.43 1nzoA1 MET 48 HB3 0.04 -0.03 -0.13 -0.04 2.03 1.87 1nzoA1 MET 48 HG2 0.05 0.03 -0.06 -0.04 2.63 2.61 1nzoA1 MET 48 HG3 0.09 -0.00 -0.01 -0.04 2.56 2.60 1nzoA1 MET 48 HE3 -0.01 0.00 -0.09 -0.04 2.10 1.96 1nzoA1 MET 49 H -0.05 0.41 -0.14 -0.55 8.47 8.14 1nzoA1 MET 49 HA 0.01 0.10 0.59 -0.75 4.52 4.47 1nzoA1 MET 49 HB2 -0.12 -0.01 0.03 -0.04 2.15 2.01 1nzoA1 MET 49 HB3 -0.65 0.11 0.07 -0.04 2.03 1.52 1nzoA1 MET 49 HG2 -0.20 0.00 -0.05 -0.04 2.63 2.34 1nzoA1 MET 49 HG3 -0.14 -0.05 -0.18 -0.04 2.56 2.16 1nzoA1 MET 49 HE3 0.07 0.03 -0.11 -0.04 2.10 2.05 1nzoA1 THR 50 H -0.02 0.30 -0.17 -0.55 8.28 7.85 1nzoA1 THR 50 HA 0.40 0.00 0.39 -0.75 4.39 4.43 1nzoA1 THR 50 HB 0.06 0.13 0.15 -0.04 4.32 4.61 1nzoA1 THR 50 HG23 -0.05 -0.04 -0.05 -0.04 1.22 1.04 1nzoA1 SER 51 H 0.12 0.63 -0.26 -0.55 8.46 8.40 1nzoA1 SER 51 HA 0.12 -0.04 0.40 -0.75 4.49 4.22 1nzoA1 SER 51 HB2 0.16 0.02 0.07 -0.04 3.95 4.15 1nzoA1 SER 51 HB3 0.22 0.16 0.15 -0.04 3.93 4.42 1nzoA1 TYR 52 H 0.19 0.40 -0.33 -0.55 8.29 8.00 1nzoA1 TYR 52 HA -0.03 0.02 0.35 -0.75 4.56 4.14 1nzoA1 TYR 52 HB2 -0.04 0.10 0.11 -0.04 3.06 3.18 1nzoA1 TYR 52 HB3 -0.10 0.06 0.15 -0.04 2.98 3.05 1nzoA1 TYR 52 HD2 -0.30 -0.01 -0.15 -0.04 7.15 6.65 1nzoA1 TYR 52 HE2 -0.59 0.06 -0.21 -0.04 6.85 6.07 1nzoA1 VAL 53 H 0.08 0.57 -0.15 -0.55 8.24 8.18 1nzoA1 VAL 53 HA -0.16 0.04 0.37 -0.75 4.13 3.62 1nzoA1 VAL 53 HB -0.13 0.08 0.08 -0.04 2.12 2.10 1nzoA1 VAL 53 HG13 -0.36 -0.01 -0.15 -0.04 0.97 0.41 1nzoA1 VAL 53 HG23 -0.07 0.07 -0.06 -0.04 0.95 0.84 1nzoA1 ILE 54 H 0.19 0.54 -0.14 -0.55 8.25 8.30 1nzoA1 ILE 54 HA 0.29 -0.00 0.37 -0.75 4.18 4.08 1nzoA1 ILE 54 HB 0.15 0.14 0.14 -0.04 1.89 2.28 1nzoA1 ILE 54 HG12 0.32 -0.05 -0.05 -0.04 1.49 1.66 1nzoA1 ILE 54 HG13 0.44 0.03 -0.00 -0.04 1.21 1.63 1nzoA1 ILE 54 HG23 0.24 -0.02 -0.17 -0.04 0.93 0.93 1nzoA1 ILE 54 HD13 0.09 -0.02 -0.15 -0.04 0.88 0.76 1nzoA1 GLY 55 H -0.01 0.70 -0.20 -0.55 8.43 8.38 1nzoA1 GLY 55 HA2 -0.05 -0.06 0.41 -0.51 4.01 3.80 1nzoA1 GLY 55 HA3 -0.08 0.08 0.32 -0.51 4.01 3.83 1nzoA1 GLN 56 H -0.28 0.62 -0.10 -0.55 8.47 8.17 1nzoA1 GLN 56 HA -0.21 0.04 0.46 -0.75 4.36 3.89 1nzoA1 GLN 56 HB2 -0.24 0.10 0.16 -0.04 2.15 2.13 1nzoA1 GLN 56 HB3 -0.10 -0.04 0.00 -0.04 2.02 1.84 1nzoA1 GLN 56 HG2 -0.90 0.08 0.02 -0.04 2.40 1.55 1nzoA1 GLN 56 HG3 -1.05 -0.06 -0.05 -0.04 2.39 1.18 1nzoA1 GLN 56 HE21 -0.10 0.02 -0.03 -0.04 6.97 6.82 1nzoA1 GLN 56 HE22 -0.55 -0.03 -0.07 -0.04 7.69 7.00 1nzoA1 ALA 57 H -0.09 0.55 -0.16 -0.55 8.40 8.15 1nzoA1 ALA 57 HA -0.10 0.05 0.45 -0.75 4.34 3.99 1nzoA1 ALA 57 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 1nzoA1 MET 58 H -0.26 0.57 -0.11 -0.55 8.47 8.13 1nzoA1 MET 58 HA -0.48 0.01 0.55 -0.75 4.52 3.85 1nzoA1 MET 58 HB2 -0.14 0.07 0.16 -0.04 2.15 2.20 1nzoA1 MET 58 HB3 -0.15 -0.07 0.06 -0.04 2.03 1.83 1nzoA1 MET 58 HG2 -0.66 0.01 -0.07 -0.04 2.63 1.87 1nzoA1 MET 58 HG3 -0.25 0.29 0.04 -0.04 2.56 2.59 1nzoA1 MET 58 HE3 0.04 -0.01 -0.12 -0.04 2.10 1.98 1nzoA1 LYS 59 H -0.14 0.68 -0.01 -0.55 8.42 8.40 1nzoA1 LYS 59 HA -0.07 -0.03 0.49 -0.75 4.32 3.95 1nzoA1 LYS 59 HB2 -0.09 -0.03 0.19 -0.04 1.87 1.90 1nzoA1 LYS 59 HB3 -0.10 0.10 0.19 -0.04 1.79 1.94 1nzoA1 LYS 59 HG2 -0.05 -0.00 -0.08 -0.04 1.46 1.28 1nzoA1 LYS 59 HG3 -0.04 -0.08 0.13 -0.04 1.46 1.42 1nzoA1 LYS 59 HD2 -0.04 -0.06 0.15 -0.04 1.69 1.69 1nzoA1 LYS 59 HD3 -0.08 0.03 0.10 -0.04 1.68 1.69 1nzoA1 LYS 59 HE2 -0.04 -0.05 0.05 -0.04 2.99 2.91 1nzoA1 LYS 59 HE3 -0.02 -0.08 0.04 -0.04 2.99 2.89 1nzoA1 ALA 60 H -0.12 0.38 -0.43 -0.55 8.40 7.69 1nzoA1 ALA 60 HA -0.05 0.10 0.65 -0.75 4.34 4.28 1nzoA1 ALA 60 HB3 -0.05 -0.01 0.12 -0.04 1.41 1.43 1nzoA1 GLY 61 H -0.12 0.49 -0.55 -0.55 8.43 7.71 1nzoA1 GLY 61 HA2 -0.08 0.02 0.30 -0.51 4.01 3.74 1nzoA1 GLY 61 HA3 -0.05 0.01 0.36 -0.51 4.01 3.82 1nzoA1 LYS 62 H -0.22 0.54 0.04 -0.55 8.42 8.23 1nzoA1 LYS 62 HA -0.02 0.12 0.58 -0.75 4.32 4.25 1nzoA1 LYS 62 HB2 -0.25 -0.04 -0.01 -0.04 1.87 1.54 1nzoA1 LYS 62 HB3 0.07 -0.03 0.03 -0.04 1.79 1.82 1nzoA1 LYS 62 HG2 -0.03 -0.00 -0.04 -0.04 1.46 1.35 1nzoA1 LYS 62 HG3 -0.09 0.09 -0.09 -0.04 1.46 1.34 1nzoA1 LYS 62 HD2 -0.03 -0.07 0.05 -0.04 1.69 1.61 1nzoA1 LYS 62 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1nzoA1 LYS 62 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1nzoA1 LYS 62 HE3 -0.02 0.04 -0.00 -0.04 2.99 2.96 1nzoA1 PHE 63 H -0.37 0.28 -0.03 -0.55 8.34 7.66 1nzoA1 PHE 63 HA 0.07 0.08 0.30 -0.75 4.62 4.32 1nzoA1 PHE 63 HB2 0.29 -0.07 0.07 -0.04 3.15 3.40 1nzoA1 PHE 63 HB3 0.09 0.19 0.09 -0.04 3.06 3.39 1nzoA1 PHE 63 HD2 0.05 0.08 -0.36 -0.04 7.28 7.01 1nzoA1 PHE 63 HE2 0.07 0.01 -0.11 -0.04 7.38 7.31 1nzoA1 PHE 63 HZ 0.14 -0.03 -0.04 -0.04 7.32 7.35 1nzoA1 LYS 64 H 0.27 0.12 0.13 -0.55 8.42 8.39 1nzoA1 LYS 64 HA 0.07 0.29 0.83 -0.75 4.32 4.75 1nzoA1 LYS 64 HB2 0.09 -0.16 -0.05 -0.04 1.87 1.71 1nzoA1 LYS 64 HB3 0.06 -0.02 0.11 -0.04 1.79 1.90 1nzoA1 LYS 64 HG2 0.04 0.12 -0.07 -0.04 1.46 1.51 1nzoA1 LYS 64 HG3 0.09 0.00 -0.07 -0.04 1.46 1.44 1nzoA1 LYS 64 HD2 0.05 0.08 -0.03 -0.04 1.69 1.75 1nzoA1 LYS 64 HD3 0.06 -0.07 -0.04 -0.04 1.68 1.59 1nzoA1 LYS 64 HE2 0.03 -0.09 -0.01 -0.04 2.99 2.89 1nzoA1 LYS 64 HE3 0.03 0.07 -0.01 -0.04 2.99 3.03 1nzoA1 GLU 65 H 0.06 0.24 0.15 -0.55 8.60 8.50 1nzoA1 GLU 65 HA 0.08 0.07 0.32 -0.75 4.29 4.01 1nzoA1 GLU 65 HB2 0.03 0.07 0.06 -0.04 2.09 2.21 1nzoA1 GLU 65 HB3 0.03 0.05 0.16 -0.04 1.99 2.19 1nzoA1 GLU 65 HG2 0.02 -0.00 -0.14 -0.04 2.34 2.18 1nzoA1 GLU 65 HG3 0.02 -0.09 -0.07 -0.04 2.34 2.15 1nzoA1 THR 66 H 0.05 0.08 -0.16 -0.55 8.28 7.70 1nzoA1 THR 66 HA 0.02 0.10 0.54 -0.75 4.39 4.29 1nzoA1 THR 66 HB 0.02 0.04 0.07 -0.04 4.32 4.41 1nzoA1 THR 66 HG23 0.02 0.00 -0.00 -0.04 1.22 1.20 1nzoA1 ASP 67 H 0.08 0.24 -0.43 -0.55 8.40 7.74 1nzoA1 ASP 67 HA 0.05 0.05 0.47 -0.75 4.63 4.45 1nzoA1 ASP 67 HB2 0.15 0.13 0.11 -0.04 2.71 3.07 1nzoA1 ASP 67 HB3 0.14 0.11 0.03 -0.04 2.70 2.94 1nzoA1 LEU 68 H -0.01 0.13 0.17 -0.55 8.37 8.13 1nzoA1 LEU 68 HA -0.09 0.09 0.47 -0.75 4.35 4.06 1nzoA1 LEU 68 HB2 -0.02 -0.01 0.06 -0.04 1.64 1.63 1nzoA1 LEU 68 HB3 -0.04 -0.02 -0.20 -0.04 1.64 1.34 1nzoA1 LEU 68 HG -0.01 0.02 -0.12 -0.04 1.64 1.49 1nzoA1 LEU 68 HD13 0.01 -0.00 0.05 -0.04 0.93 0.95 1nzoA1 LEU 68 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 1nzoA1 VAL 69 H -0.19 0.76 0.17 -0.55 8.24 8.42 1nzoA1 VAL 69 HA -0.38 0.19 0.89 -0.75 4.13 4.07 1nzoA1 VAL 69 HB -0.29 -0.02 0.06 -0.04 2.12 1.83 1nzoA1 VAL 69 HG13 -0.25 -0.01 -0.27 -0.04 0.97 0.40 1nzoA1 VAL 69 HG23 -1.11 0.01 -0.17 -0.04 0.95 -0.36 1nzoA1 THR 70 H -0.04 0.19 0.11 -0.55 8.28 8.00 1nzoA1 THR 70 HA -0.03 0.36 0.89 -0.75 4.39 4.85 1nzoA1 THR 70 HB 0.01 -0.04 0.11 -0.04 4.32 4.37 1nzoA1 THR 70 HG23 -0.01 0.04 -0.12 -0.04 1.22 1.09 1nzoA1 ILE 71 H -0.01 0.67 0.20 -0.55 8.25 8.55 1nzoA1 ILE 71 HA -0.00 -0.01 0.40 -0.75 4.18 3.82 1nzoA1 ILE 71 HB 0.00 0.04 0.05 -0.04 1.89 1.94 1nzoA1 ILE 71 HG12 -0.00 0.16 -0.07 -0.04 1.49 1.54 1nzoA1 ILE 71 HG13 0.03 -0.09 -0.08 -0.04 1.21 1.03 1nzoA1 ILE 71 HG23 0.05 -0.02 -0.42 -0.04 0.93 0.50 1nzoA1 ILE 71 HD13 -0.05 -0.01 -0.22 -0.04 0.88 0.56 1nzoA1 GLY 72 H 0.04 0.09 0.14 -0.55 8.43 8.15 1nzoA1 GLY 72 HA2 0.03 0.23 0.76 -0.51 4.01 4.51 1nzoA1 GLY 72 HA3 0.05 0.06 0.33 -0.51 4.01 3.93 1nzoA1 ASN 73 H 0.08 0.23 0.14 -0.55 8.53 8.43 1nzoA1 ASN 73 HA 0.23 0.10 0.30 -0.75 4.76 4.63 1nzoA1 ASN 73 HB2 0.11 0.04 0.15 -0.04 2.88 3.14 1nzoA1 ASN 73 HB3 0.13 0.00 0.04 -0.04 2.79 2.92 1nzoA1 ASN 73 HD21 0.22 0.07 -0.02 -0.04 7.03 7.26 1nzoA1 ASN 73 HD22 0.15 -0.03 -0.18 -0.04 7.74 7.64 1nzoA1 ASP 74 H 0.11 0.07 -0.24 -0.55 8.40 7.79 1nzoA1 ASP 74 HA 0.13 0.19 0.42 -0.75 4.63 4.61 1nzoA1 ASP 74 HB2 0.08 -0.02 -0.02 -0.04 2.71 2.71 1nzoA1 ASP 74 HB3 0.08 0.01 0.04 -0.04 2.70 2.79 1nzoA1 ALA 75 H 0.15 0.28 -0.41 -0.55 8.40 7.88 1nzoA1 ALA 75 HA 0.18 0.14 0.67 -0.75 4.34 4.58 1nzoA1 ALA 75 HB3 0.05 0.00 -0.05 -0.04 1.41 1.37 1nzoA1 TRP 76 H 0.36 0.30 -0.59 -0.55 7.97 7.51 1nzoA1 TRP 76 HA 0.03 0.16 0.43 -0.75 4.62 4.48 1nzoA1 TRP 76 HB2 0.05 -0.02 0.04 -0.04 3.23 3.26 1nzoA1 TRP 76 HB3 0.07 0.29 0.17 -0.04 3.23 3.73 1nzoA1 TRP 76 HD1 0.05 0.14 -0.00 -0.04 7.22 7.37 1nzoA1 TRP 76 HE1 0.07 0.04 -0.13 -0.04 10.20 10.14 1nzoA1 TRP 76 HE3 0.04 0.04 0.07 -0.04 7.59 7.70 1nzoA1 TRP 76 HZ2 0.04 0.03 -0.10 -0.04 7.44 7.37 1nzoA1 TRP 76 HZ3 0.03 0.01 0.04 -0.04 7.13 7.16 1nzoA1 TRP 76 HH2 0.03 0.02 0.00 -0.04 7.19 7.20 1nzoA1 ALA 77 H 0.18 0.42 0.22 -0.55 8.40 8.68 1nzoA1 ALA 77 HA -0.25 0.05 0.25 -0.75 4.34 3.63 1nzoA1 ALA 77 HB3 -0.31 -0.02 0.12 -0.04 1.41 1.16 1nzoA1 THR 78 H 0.04 0.17 -0.19 -0.55 8.28 7.75 1nzoA1 THR 78 HA -0.12 0.18 0.55 -0.75 4.39 4.24 1nzoA1 THR 78 HB 0.03 0.04 0.12 -0.04 4.32 4.47 1nzoA1 THR 78 HG23 0.23 -0.00 -0.08 -0.04 1.22 1.32 1nzoA1 GLY 79 H -1.10 0.36 -0.64 -0.55 8.43 6.50 1nzoA1 GLY 79 HA2 -1.65 0.15 0.78 -0.51 4.01 2.78 1nzoA1 GLY 79 HA3 -2.22 0.00 0.27 -0.51 4.01 1.55 1nzoA1 ASN 80 H -0.25 0.29 -0.24 -0.55 8.53 7.78 1nzoA1 ASN 80 HA -0.24 0.26 0.89 -0.75 4.76 4.92 1nzoA1 ASN 80 HB2 -0.53 -0.04 0.15 -0.04 2.88 2.43 1nzoA1 ASN 80 HB3 -0.31 0.00 0.10 -0.04 2.79 2.53 1nzoA1 ASN 80 HD21 0.11 0.16 -0.04 -0.04 7.03 7.22 1nzoA1 ASN 80 HD22 0.08 0.28 -0.12 -0.04 7.74 7.94 1nzoA1 PRO 81 HA -0.08 0.06 0.38 -0.51 4.44 4.28 1nzoA1 PRO 81 HB2 -0.10 0.03 -0.04 -0.04 2.28 2.14 1nzoA1 PRO 81 HB3 -0.07 0.04 0.11 -0.04 2.02 2.05 1nzoA1 PRO 81 HG2 -0.09 0.06 0.03 -0.04 2.03 1.99 1nzoA1 PRO 81 HG3 -0.10 0.07 0.02 -0.04 2.03 1.98 1nzoA1 PRO 81 HD2 -0.16 0.13 0.12 -0.04 3.68 3.73 1nzoA1 PRO 81 HD3 -0.21 0.22 -0.26 -0.04 3.65 3.36 1nzoA1 VAL 82 H -0.29 0.05 -0.75 -0.55 8.24 6.71 1nzoA1 VAL 82 HA -0.16 0.06 0.42 -0.75 4.13 3.70 1nzoA1 VAL 82 HB -0.24 -0.01 0.05 -0.04 2.12 1.88 1nzoA1 VAL 82 HG13 -0.84 0.00 -0.11 -0.04 0.97 -0.02 1nzoA1 VAL 82 HG23 -0.20 -0.01 -0.03 -0.04 0.95 0.67 1nzoA1 PHE 83 H -0.24 0.73 -0.14 -0.55 8.34 8.14 1nzoA1 PHE 83 HA -0.15 0.05 0.49 -0.75 4.62 4.26 1nzoA1 PHE 83 HB2 -0.15 0.21 0.08 -0.04 3.15 3.24 1nzoA1 PHE 83 HB3 -0.16 -0.11 0.05 -0.04 3.06 2.81 1nzoA1 PHE 83 HD2 -0.18 0.17 0.03 -0.04 7.28 7.26 1nzoA1 PHE 83 HE2 -0.05 0.05 -0.24 -0.04 7.38 7.10 1nzoA1 PHE 83 HZ 0.02 0.04 -0.04 -0.04 7.32 7.30 1nzoA1 LYS 84 H -0.02 0.46 -0.32 -0.55 8.42 7.98 1nzoA1 LYS 84 HA 0.02 -0.06 0.34 -0.75 4.32 3.87 1nzoA1 LYS 84 HB2 -0.02 -0.01 0.17 -0.04 1.87 1.97 1nzoA1 LYS 84 HB3 -0.02 0.06 0.11 -0.04 1.79 1.90 1nzoA1 LYS 84 HG2 0.00 0.01 -0.25 -0.04 1.46 1.19 1nzoA1 LYS 84 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 1nzoA1 LYS 84 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1nzoA1 LYS 84 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1nzoA1 LYS 84 HE2 -0.02 0.06 0.02 -0.04 2.99 3.00 1nzoA1 LYS 84 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1nzoA1 GLY 85 H 0.03 0.10 0.19 -0.55 8.43 8.20 1nzoA1 GLY 85 HA2 0.03 -0.01 0.38 -0.51 4.01 3.90 1nzoA1 GLY 85 HA3 0.02 0.04 0.48 -0.51 4.01 4.04 1nzoA1 SER 86 H 0.01 0.42 -0.31 -0.55 8.46 8.04 1nzoA1 SER 86 HA 0.02 0.16 0.88 -0.75 4.49 4.79 1nzoA1 SER 86 HB2 -0.00 -0.11 0.18 -0.04 3.95 3.98 1nzoA1 SER 86 HB3 0.01 0.03 -0.02 -0.04 3.93 3.91 1nzoA1 SER 87 H 0.00 0.14 0.23 -0.55 8.46 8.28 1nzoA1 SER 87 HA 0.01 0.08 0.59 -0.75 4.49 4.42 1nzoA1 SER 87 HB2 0.03 0.01 0.18 -0.04 3.95 4.13 1nzoA1 SER 87 HB3 0.00 0.14 0.23 -0.04 3.93 4.26 1nzoA1 LEU 88 H -0.03 0.37 0.24 -0.55 8.37 8.41 1nzoA1 LEU 88 HA -0.24 -0.18 0.83 -0.75 4.35 4.01 1nzoA1 LEU 88 HB2 -0.79 0.14 0.01 -0.04 1.64 0.96 1nzoA1 LEU 88 HB3 -0.66 -0.28 0.09 -0.04 1.64 0.75 1nzoA1 LEU 88 HG -0.26 0.21 -0.67 -0.04 1.64 0.88 1nzoA1 LEU 88 HD13 -0.44 0.01 -0.10 -0.04 0.93 0.35 1nzoA1 LEU 88 HD23 -0.64 -0.05 0.08 -0.04 0.89 0.24 1nzoA1 MET 89 H -0.17 -0.03 0.15 -0.55 8.47 7.88 1nzoA1 MET 89 HA 0.14 0.29 0.68 -0.75 4.52 4.88 1nzoA1 MET 89 HB2 -0.15 -0.13 0.01 -0.04 2.15 1.84 1nzoA1 MET 89 HB3 -0.29 0.10 0.01 -0.04 2.03 1.81 1nzoA1 MET 89 HG2 -0.00 0.14 -0.03 -0.04 2.63 2.70 1nzoA1 MET 89 HG3 -0.10 -0.15 -0.03 -0.04 2.56 2.25 1nzoA1 MET 89 HE3 -0.97 0.02 -0.14 -0.04 2.10 0.97 1nzoA1 PHE 90 H -0.28 -0.09 -0.13 -0.55 8.34 7.29 1nzoA1 PHE 90 HA 0.06 -0.05 0.29 -0.75 4.62 4.17 1nzoA1 PHE 90 HB2 0.10 0.26 0.11 -0.04 3.15 3.58 1nzoA1 PHE 90 HB3 0.09 -0.00 0.16 -0.04 3.06 3.27 1nzoA1 PHE 90 HD2 0.06 0.03 -0.27 -0.04 7.28 7.06 1nzoA1 PHE 90 HE2 0.03 0.04 -0.04 -0.04 7.38 7.36 1nzoA1 PHE 90 HZ 0.02 0.03 -0.03 -0.04 7.32 7.29 1nzoA1 LEU 91 H 0.01 -0.12 -0.00 -0.55 8.37 7.72 1nzoA1 LEU 91 HA 0.19 0.12 0.41 -0.75 4.35 4.31 1nzoA1 LEU 91 HB2 -0.01 -0.07 0.12 -0.04 1.64 1.64 1nzoA1 LEU 91 HB3 0.06 0.07 -0.22 -0.04 1.64 1.51 1nzoA1 LEU 91 HG 0.00 0.06 -0.08 -0.04 1.64 1.58 1nzoA1 LEU 91 HD13 -0.09 -0.01 -0.14 -0.04 0.93 0.65 1nzoA1 LEU 91 HD23 -0.10 -0.05 -0.21 -0.04 0.89 0.50 1nzoA1 LYS 92 H 0.09 0.20 0.16 -0.55 8.42 8.31 1nzoA1 LYS 92 HA 0.01 0.11 0.79 -0.75 4.32 4.48 1nzoA1 LYS 92 HB2 -0.03 0.00 -0.02 -0.04 1.87 1.78 1nzoA1 LYS 92 HB3 -0.20 0.07 0.02 -0.04 1.79 1.63 1nzoA1 LYS 92 HG2 0.19 -0.02 -0.25 -0.04 1.46 1.34 1nzoA1 LYS 92 HG3 0.13 0.10 -0.35 -0.04 1.46 1.31 1nzoA1 LYS 92 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 1nzoA1 LYS 92 HD3 0.00 0.00 -0.05 -0.04 1.68 1.59 1nzoA1 LYS 92 HE2 0.21 -0.06 -0.07 -0.04 2.99 3.03 1nzoA1 LYS 92 HE3 0.13 0.08 -0.03 -0.04 2.99 3.13 1nzoA1 PRO 93 HA -0.05 0.14 0.08 -0.51 4.44 4.10 1nzoA1 PRO 93 HB2 -0.24 0.06 0.00 -0.04 2.28 2.06 1nzoA1 PRO 93 HB3 -0.09 -0.03 -0.07 -0.04 2.02 1.79 1nzoA1 PRO 93 HG2 -0.68 0.07 0.02 -0.04 2.03 1.40 1nzoA1 PRO 93 HG3 -0.07 0.01 -0.12 -0.04 2.03 1.82 1nzoA1 PRO 93 HD2 -0.74 0.15 0.11 -0.04 3.68 3.17 1nzoA1 PRO 93 HD3 -0.70 0.06 0.17 -0.04 3.65 3.14 1nzoA1 GLY 94 H -0.03 0.60 0.28 -0.55 8.43 8.73 1nzoA1 GLY 94 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.81 1nzoA1 GLY 94 HA3 -0.05 0.12 0.59 -0.51 4.01 4.15 1nzoA1 MET 95 H -0.02 0.41 -0.24 -0.55 8.47 8.07 1nzoA1 MET 95 HA -0.00 0.06 0.47 -0.75 4.52 4.30 1nzoA1 MET 95 HB2 0.03 -0.06 0.14 -0.04 2.15 2.22 1nzoA1 MET 95 HB3 0.07 -0.02 -0.00 -0.04 2.03 2.04 1nzoA1 MET 95 HG2 0.01 0.03 0.04 -0.04 2.63 2.68 1nzoA1 MET 95 HG3 0.01 0.23 0.09 -0.04 2.56 2.84 1nzoA1 MET 95 HE3 0.05 0.05 0.02 -0.04 2.10 2.18 1nzoA1 GLN 96 H 0.01 0.20 0.15 -0.55 8.47 8.28 1nzoA1 GLN 96 HA -0.03 0.28 0.75 -0.75 4.36 4.61 1nzoA1 GLN 96 HB2 -0.01 -0.02 0.16 -0.04 2.15 2.24 1nzoA1 GLN 96 HB3 -0.02 -0.03 -0.06 -0.04 2.02 1.87 1nzoA1 GLN 96 HG2 -0.01 0.00 -0.14 -0.04 2.40 2.21 1nzoA1 GLN 96 HG3 -0.01 0.16 -0.22 -0.04 2.39 2.28 1nzoA1 GLN 96 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 1nzoA1 GLN 96 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.65 1nzoA1 VAL 97 H -0.05 0.73 0.21 -0.55 8.24 8.57 1nzoA1 VAL 97 HA 0.05 0.26 1.06 -0.75 4.13 4.75 1nzoA1 VAL 97 HB -0.05 -0.03 0.02 -0.04 2.12 2.02 1nzoA1 VAL 97 HG13 0.05 0.04 -0.03 -0.04 0.97 0.99 1nzoA1 VAL 97 HG23 0.13 -0.01 -0.20 -0.04 0.95 0.83 1nzoA1 PRO 98 HA -0.07 0.42 0.58 -0.51 4.44 4.86 1nzoA1 PRO 98 HB2 0.01 -0.23 0.09 -0.04 2.28 2.11 1nzoA1 PRO 98 HB3 0.00 0.17 0.14 -0.04 2.02 2.28 1nzoA1 PRO 98 HG2 0.04 0.04 0.11 -0.04 2.03 2.18 1nzoA1 PRO 98 HG3 0.01 0.12 0.07 -0.04 2.03 2.19 1nzoA1 PRO 98 HD2 0.08 0.01 0.25 -0.04 3.68 3.98 1nzoA1 PRO 98 HD3 0.04 0.26 0.29 -0.04 3.65 4.20 1nzoA1 VAL 99 H -0.09 0.71 0.24 -0.55 8.24 8.55 1nzoA1 VAL 99 HA -0.15 -0.02 0.39 -0.75 4.13 3.59 1nzoA1 VAL 99 HB 0.05 0.10 0.16 -0.04 2.12 2.39 1nzoA1 VAL 99 HG13 0.16 -0.02 -0.17 -0.04 0.97 0.90 1nzoA1 VAL 99 HG23 -0.19 0.03 -0.06 -0.04 0.95 0.69 1nzoA1 SER 100 H -0.01 0.48 -0.12 -0.55 8.46 8.26 1nzoA1 SER 100 HA -0.02 0.05 0.23 -0.75 4.49 3.99 1nzoA1 SER 100 HB2 -0.00 0.03 0.01 -0.04 3.95 3.95 1nzoA1 SER 100 HB3 0.01 -0.01 0.05 -0.04 3.93 3.94 1nzoA1 GLN 101 H -0.00 0.24 -0.26 -0.55 8.47 7.90 1nzoA1 GLN 101 HA 0.06 0.10 0.53 -0.75 4.36 4.29 1nzoA1 GLN 101 HB2 0.04 0.08 0.06 -0.04 2.15 2.29 1nzoA1 GLN 101 HB3 0.19 -0.02 0.02 -0.04 2.02 2.17 1nzoA1 GLN 101 HG2 0.13 -0.02 0.00 -0.04 2.40 2.48 1nzoA1 GLN 101 HG3 0.10 0.02 0.10 -0.04 2.39 2.57 1nzoA1 GLN 101 HE21 0.19 -0.05 0.10 -0.04 6.97 7.17 1nzoA1 GLN 101 HE22 0.19 0.02 0.11 -0.04 7.69 7.97 1nzoA1 LEU 102 H -0.10 0.46 -0.13 -0.55 8.37 8.05 1nzoA1 LEU 102 HA -0.19 -0.04 0.44 -0.75 4.35 3.81 1nzoA1 LEU 102 HB2 -0.13 0.13 0.10 -0.04 1.64 1.70 1nzoA1 LEU 102 HB3 -0.14 -0.04 -0.03 -0.04 1.64 1.39 1nzoA1 LEU 102 HG -0.14 0.15 -0.11 -0.04 1.64 1.51 1nzoA1 LEU 102 HD13 -0.19 -0.00 -0.15 -0.04 0.93 0.54 1nzoA1 LEU 102 HD23 -0.17 -0.04 -0.06 -0.04 0.89 0.58 1nzoA1 ILE 103 H -0.11 0.80 -0.07 -0.55 8.25 8.32 1nzoA1 ILE 103 HA -0.12 0.01 0.43 -0.75 4.18 3.75 1nzoA1 ILE 103 HB -0.07 0.01 0.06 -0.04 1.89 1.84 1nzoA1 ILE 103 HG12 -0.06 0.21 -0.02 -0.04 1.49 1.58 1nzoA1 ILE 103 HG13 -0.12 0.07 -0.15 -0.04 1.21 0.96 1nzoA1 ILE 103 HG23 0.03 0.02 -0.04 -0.04 0.93 0.89 1nzoA1 ILE 103 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1nzoA1 ARG 104 H -0.30 0.31 -0.46 -0.55 8.46 7.45 1nzoA1 ARG 104 HA -0.42 0.09 0.62 -0.75 4.34 3.87 1nzoA1 ARG 104 HB2 -0.66 0.09 0.18 -0.04 1.90 1.47 1nzoA1 ARG 104 HB3 -1.24 -0.04 -0.02 -0.04 1.80 0.46 1nzoA1 ARG 104 HG2 -0.28 0.04 0.03 -0.04 1.67 1.43 1nzoA1 ARG 104 HG3 -0.24 -0.01 -0.00 -0.04 1.67 1.37 1nzoA1 ARG 104 HD2 -0.07 0.05 -0.01 -0.04 3.22 3.15 1nzoA1 ARG 104 HD3 -0.03 -0.05 0.02 -0.04 3.22 3.12 1nzoA1 GLY 105 H -0.46 0.51 -0.16 -0.55 8.43 7.78 1nzoA1 GLY 105 HA2 -0.16 0.03 0.34 -0.51 4.01 3.71 1nzoA1 GLY 105 HA3 -0.17 0.00 0.30 -0.51 4.01 3.63 1nzoA1 ILE 106 H -0.19 0.51 -0.22 -0.55 8.25 7.80 1nzoA1 ILE 106 HA -0.08 -0.02 0.39 -0.75 4.18 3.72 1nzoA1 ILE 106 HB -0.10 0.11 0.09 -0.04 1.89 1.94 1nzoA1 ILE 106 HG12 -0.08 -0.05 -0.20 -0.04 1.49 1.12 1nzoA1 ILE 106 HG13 -0.11 0.13 -0.10 -0.04 1.21 1.09 1nzoA1 ILE 106 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.72 1nzoA1 ILE 106 HD13 -0.06 0.01 -0.19 -0.04 0.88 0.60 1nzoA1 ASN 107 H -0.25 0.50 -0.15 -0.55 8.53 8.09 1nzoA1 ASN 107 HA -0.18 0.06 0.29 -0.75 4.76 4.17 1nzoA1 ASN 107 HB2 -0.46 -0.00 0.14 -0.04 2.88 2.51 1nzoA1 ASN 107 HB3 -1.11 0.03 -0.05 -0.04 2.79 1.63 1nzoA1 ASN 107 HD21 -0.17 -0.09 0.01 -0.04 7.03 6.73 1nzoA1 ASN 107 HD22 -0.42 -0.01 -0.03 -0.04 7.74 7.25 1nzoA1 LEU 108 H -0.27 0.44 0.06 -0.55 8.37 8.06 1nzoA1 LEU 108 HA -0.04 0.12 0.57 -0.75 4.35 4.25 1nzoA1 LEU 108 HB2 -0.24 0.17 0.08 -0.04 1.64 1.60 1nzoA1 LEU 108 HB3 0.06 -0.03 -0.24 -0.04 1.64 1.40 1nzoA1 LEU 108 HG -0.02 0.20 -0.01 -0.04 1.64 1.77 1nzoA1 LEU 108 HD13 -0.23 -0.02 -0.02 -0.04 0.93 0.62 1nzoA1 LEU 108 HD23 0.05 -0.04 -0.32 -0.04 0.89 0.53 1nzoA1 GLN 109 H -0.08 0.26 -0.20 -0.55 8.47 7.90 1nzoA1 GLN 109 HA 0.08 0.16 0.57 -0.75 4.36 4.42 1nzoA1 GLN 109 HB2 0.23 -0.00 -0.10 -0.04 2.15 2.23 1nzoA1 GLN 109 HB3 0.06 0.12 0.11 -0.04 2.02 2.27 1nzoA1 GLN 109 HG2 0.06 -0.09 -0.21 -0.04 2.40 2.12 1nzoA1 GLN 109 HG3 0.11 0.05 0.01 -0.04 2.39 2.52 1nzoA1 GLN 109 HE21 0.14 0.14 -0.09 -0.04 6.97 7.11 1nzoA1 GLN 109 HE22 0.09 -0.10 -0.06 -0.04 7.69 7.58 1nzoA1 SER 110 H -0.02 0.33 -0.24 -0.55 8.46 7.98 1nzoA1 SER 110 HA 0.00 0.17 0.41 -0.75 4.49 4.32 1nzoA1 SER 110 HB2 0.04 0.12 0.03 -0.04 3.95 4.10 1nzoA1 SER 110 HB3 0.04 -0.15 0.27 -0.04 3.93 4.06 1nzoA1 GLY 111 H -0.04 0.63 -0.21 -0.55 8.43 8.26 1nzoA1 GLY 111 HA2 -0.06 0.11 0.21 -0.51 4.01 3.75 1nzoA1 GLY 111 HA3 -0.07 -0.11 0.09 -0.51 4.01 3.40 1nzoA1 ASN 112 H -0.14 0.70 0.32 -0.55 8.53 8.86 1nzoA1 ASN 112 HA 0.02 0.11 0.37 -0.75 4.76 4.51 1nzoA1 ASN 112 HB2 -0.18 0.08 0.18 -0.04 2.88 2.93 1nzoA1 ASN 112 HB3 0.07 -0.08 0.02 -0.04 2.79 2.75 1nzoA1 ASN 112 HD21 -0.01 -0.06 0.17 -0.04 7.03 7.10 1nzoA1 ASN 112 HD22 -0.05 0.27 0.21 -0.04 7.74 8.12 1nzoA1 ASP 113 H -0.44 0.10 0.08 -0.55 8.40 7.59 1nzoA1 ASP 113 HA -0.39 0.15 0.50 -0.75 4.63 4.13 1nzoA1 ASP 113 HB2 -0.26 0.33 0.12 -0.04 2.71 2.86 1nzoA1 ASP 113 HB3 -0.88 0.09 0.09 -0.04 2.70 1.95 1nzoA1 ALA 114 H -0.17 0.05 -0.42 -0.55 8.40 7.31 1nzoA1 ALA 114 HA -0.12 0.05 0.40 -0.75 4.34 3.91 1nzoA1 ALA 114 HB3 -0.14 0.08 -0.01 -0.04 1.41 1.30 1nzoA1 CYS 115 H -0.06 0.31 -0.40 -0.55 8.50 7.79 1nzoA1 CYS 115 HA -0.12 0.07 0.31 -0.75 4.58 4.08 1nzoA1 CYS 115 HB2 0.05 0.13 0.03 -0.04 2.97 3.14 1nzoA1 CYS 115 HB3 -0.10 0.01 -0.22 -0.04 2.97 2.61 1nzoA1 VAL 116 H 0.01 0.36 -0.25 -0.55 8.24 7.82 1nzoA1 VAL 116 HA -0.09 -0.02 0.38 -0.75 4.13 3.65 1nzoA1 VAL 116 HB 0.11 0.13 0.07 -0.04 2.12 2.38 1nzoA1 VAL 116 HG13 0.07 0.00 -0.33 -0.04 0.97 0.67 1nzoA1 VAL 116 HG23 0.27 0.05 -0.00 -0.04 0.95 1.22 1nzoA1 ALA 117 H -0.05 0.52 -0.20 -0.55 8.40 8.12 1nzoA1 ALA 117 HA -0.01 -0.04 0.33 -0.75 4.34 3.86 1nzoA1 ALA 117 HB3 -0.07 0.02 0.02 -0.04 1.41 1.34 1nzoA1 MET 118 H -0.11 0.61 -0.17 -0.55 8.47 8.26 1nzoA1 MET 118 HA -0.03 0.05 0.43 -0.75 4.52 4.22 1nzoA1 MET 118 HB2 -0.11 0.09 0.01 -0.04 2.15 2.11 1nzoA1 MET 118 HB3 0.02 -0.00 -0.06 -0.04 2.03 1.94 1nzoA1 MET 118 HG2 -0.10 0.03 -0.06 -0.04 2.63 2.45 1nzoA1 MET 118 HG3 -0.04 0.01 -0.13 -0.04 2.56 2.36 1nzoA1 MET 118 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 1nzoA1 ALA 119 H -0.25 0.54 -0.28 -0.55 8.40 7.86 1nzoA1 ALA 119 HA -0.52 0.05 0.34 -0.75 4.34 3.46 1nzoA1 ALA 119 HB3 -0.44 0.00 0.02 -0.04 1.41 0.95 1nzoA1 ASP 120 H -0.04 0.54 -0.27 -0.55 8.40 8.08 1nzoA1 ASP 120 HA 0.03 -0.07 0.03 -0.75 4.63 3.86 1nzoA1 ASP 120 HB2 0.03 0.11 0.08 -0.04 2.71 2.89 1nzoA1 ASP 120 HB3 0.04 0.05 -0.10 -0.04 2.70 2.65 1nzoA1 PHE 121 H 0.12 0.46 -0.14 -0.55 8.34 8.22 1nzoA1 PHE 121 HA -0.08 0.04 0.43 -0.75 4.62 4.26 1nzoA1 PHE 121 HB2 -0.13 -0.01 0.09 -0.04 3.15 3.06 1nzoA1 PHE 121 HB3 -0.22 0.03 0.12 -0.04 3.06 2.95 1nzoA1 PHE 121 HD2 -0.48 -0.02 -0.05 -0.04 7.28 6.68 1nzoA1 PHE 121 HE2 -0.61 -0.01 -0.05 -0.04 7.38 6.67 1nzoA1 PHE 121 HZ -0.09 -0.04 -0.05 -0.04 7.32 7.10 1nzoA1 ALA 122 H 0.08 0.61 -0.26 -0.55 8.40 8.28 1nzoA1 ALA 122 HA -0.08 0.09 0.31 -0.75 4.34 3.91 1nzoA1 ALA 122 HB3 0.35 -0.03 -0.01 -0.04 1.41 1.68 1nzoA1 ALA 123 H 0.11 0.33 -0.15 -0.55 8.40 8.14 1nzoA1 ALA 123 HA 0.06 0.25 0.91 -0.75 4.34 4.80 1nzoA1 ALA 123 HB3 0.18 -0.00 -0.08 -0.04 1.41 1.46 1nzoA1 GLY 124 H 0.03 0.55 0.03 -0.55 8.43 8.49 1nzoA1 GLY 124 HA2 0.01 0.08 0.40 -0.51 4.01 3.99 1nzoA1 GLY 124 HA3 0.02 0.11 0.56 -0.51 4.01 4.19 1nzoA1 SER 125 H 0.06 0.35 -0.48 -0.55 8.46 7.85 1nzoA1 SER 125 HA 0.03 0.15 0.53 -0.75 4.49 4.45 1nzoA1 SER 125 HB2 0.03 -0.08 0.14 -0.04 3.95 3.99 1nzoA1 SER 125 HB3 0.03 0.21 -0.15 -0.04 3.93 3.97 1nzoA1 GLN 126 H 0.02 0.21 0.11 -0.55 8.47 8.27 1nzoA1 GLN 126 HA 0.00 0.11 0.29 -0.75 4.36 4.01 1nzoA1 GLN 126 HB2 -0.00 0.03 0.14 -0.04 2.15 2.28 1nzoA1 GLN 126 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.97 1nzoA1 GLN 126 HG2 -0.07 0.01 0.02 -0.04 2.40 2.31 1nzoA1 GLN 126 HG3 -0.01 -0.00 0.04 -0.04 2.39 2.38 1nzoA1 GLN 126 HE21 0.02 0.07 0.01 -0.04 6.97 7.03 1nzoA1 GLN 126 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 1nzoA1 ASP 127 H 0.03 0.10 -0.10 -0.55 8.40 7.88 1nzoA1 ASP 127 HA 0.04 0.13 0.33 -0.75 4.63 4.37 1nzoA1 ASP 127 HB2 0.03 -0.03 0.06 -0.04 2.71 2.73 1nzoA1 ASP 127 HB3 0.03 0.10 -0.03 -0.04 2.70 2.75 1nzoA1 ALA 128 H 0.06 0.05 -0.37 -0.55 8.40 7.59 1nzoA1 ALA 128 HA 0.03 0.09 0.39 -0.75 4.34 4.10 1nzoA1 ALA 128 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 1nzoA1 PHE 129 H 0.19 0.36 -0.29 -0.55 8.34 8.05 1nzoA1 PHE 129 HA 0.02 0.10 0.40 -0.75 4.62 4.38 1nzoA1 PHE 129 HB2 0.01 0.12 0.07 -0.04 3.15 3.30 1nzoA1 PHE 129 HB3 -0.01 0.02 0.11 -0.04 3.06 3.13 1nzoA1 PHE 129 HD2 0.00 0.03 -0.20 -0.04 7.28 7.08 1nzoA1 PHE 129 HE2 0.02 0.01 -0.10 -0.04 7.38 7.27 1nzoA1 PHE 129 HZ 0.03 0.22 0.07 -0.04 7.32 7.60 1nzoA1 VAL 130 H 0.16 0.53 -0.13 -0.55 8.24 8.26 1nzoA1 VAL 130 HA 0.11 -0.01 0.26 -0.75 4.13 3.73 1nzoA1 VAL 130 HB 0.06 0.10 0.02 -0.04 2.12 2.26 1nzoA1 VAL 130 HG13 0.03 -0.01 -0.34 -0.04 0.97 0.60 1nzoA1 VAL 130 HG23 0.05 0.09 -0.39 -0.04 0.95 0.66 1nzoA1 GLY 131 H 0.04 0.47 -0.36 -0.55 8.43 8.03 1nzoA1 GLY 131 HA2 0.02 0.00 0.38 -0.51 4.01 3.90 1nzoA1 GLY 131 HA3 0.00 0.10 0.28 -0.51 4.01 3.89 1nzoA1 LEU 132 H -0.08 0.38 -0.27 -0.55 8.37 7.86 1nzoA1 LEU 132 HA -0.14 0.03 0.41 -0.75 4.35 3.90 1nzoA1 LEU 132 HB2 -0.36 0.16 0.16 -0.04 1.64 1.56 1nzoA1 LEU 132 HB3 -0.13 -0.04 -0.01 -0.04 1.64 1.41 1nzoA1 LEU 132 HG -0.09 0.19 0.07 -0.04 1.64 1.77 1nzoA1 LEU 132 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.70 1nzoA1 LEU 132 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.73 1nzoA1 MET 133 H -0.10 0.49 -0.15 -0.55 8.47 8.17 1nzoA1 MET 133 HA 0.08 0.03 0.37 -0.75 4.52 4.25 1nzoA1 MET 133 HB2 0.03 0.13 0.11 -0.04 2.15 2.38 1nzoA1 MET 133 HB3 -0.11 -0.08 -0.07 -0.04 2.03 1.72 1nzoA1 MET 133 HG2 -0.09 -0.01 -0.21 -0.04 2.63 2.28 1nzoA1 MET 133 HG3 -0.20 0.15 -0.06 -0.04 2.56 2.40 1nzoA1 MET 133 HE3 -0.53 0.01 -0.12 -0.04 2.10 1.41 1nzoA1 ASN 134 H 0.07 0.69 -0.09 -0.55 8.53 8.65 1nzoA1 ASN 134 HA 0.15 -0.02 0.51 -0.75 4.76 4.64 1nzoA1 ASN 134 HB2 0.06 0.12 0.11 -0.04 2.88 3.13 1nzoA1 ASN 134 HB3 0.09 -0.00 0.06 -0.04 2.79 2.90 1nzoA1 ASN 134 HD21 -0.25 0.41 0.11 -0.04 7.03 7.26 1nzoA1 ASN 134 HD22 0.05 -0.01 -0.03 -0.04 7.74 7.71 1nzoA1 SER 135 H -0.03 0.44 -0.33 -0.55 8.46 8.00 1nzoA1 SER 135 HA -0.05 0.03 0.53 -0.75 4.49 4.25 1nzoA1 SER 135 HB2 -0.22 0.12 0.21 -0.04 3.95 4.01 1nzoA1 SER 135 HB3 -0.23 -0.04 0.04 -0.04 3.93 3.65 1nzoA1 TYR 136 H 0.04 0.51 -0.18 -0.55 8.29 8.11 1nzoA1 TYR 136 HA 0.06 0.06 0.61 -0.75 4.56 4.53 1nzoA1 TYR 136 HB2 0.08 0.11 0.13 -0.04 3.06 3.34 1nzoA1 TYR 136 HB3 0.06 -0.05 -0.02 -0.04 2.98 2.93 1nzoA1 TYR 136 HD2 0.11 0.00 -0.05 -0.04 7.15 7.17 1nzoA1 TYR 136 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.75 1nzoA1 VAL 137 H 0.16 0.46 -0.10 -0.55 8.24 8.21 1nzoA1 VAL 137 HA 0.08 -0.03 0.43 -0.75 4.13 3.86 1nzoA1 VAL 137 HB 0.09 0.12 0.21 -0.04 2.12 2.50 1nzoA1 VAL 137 HG13 0.00 0.03 -0.11 -0.04 0.97 0.85 1nzoA1 VAL 137 HG23 0.17 -0.01 -0.08 -0.04 0.95 0.99 1nzoA1 ASN 138 H 0.04 0.44 -0.36 -0.55 8.53 8.11 1nzoA1 ASN 138 HA 0.02 0.07 0.46 -0.75 4.76 4.56 1nzoA1 ASN 138 HB2 -0.00 0.13 0.17 -0.04 2.88 3.14 1nzoA1 ASN 138 HB3 0.01 -0.04 0.02 -0.04 2.79 2.73 1nzoA1 ASN 138 HD21 0.02 -0.07 -0.02 -0.04 7.03 6.92 1nzoA1 ASN 138 HD22 -0.00 -0.03 0.02 -0.04 7.74 7.69 1nzoA1 ALA 139 H 0.04 0.43 -0.04 -0.55 8.40 8.28 1nzoA1 ALA 139 HA 0.03 0.04 0.43 -0.75 4.34 4.08 1nzoA1 ALA 139 HB3 0.10 -0.01 0.12 -0.04 1.41 1.57 1nzoA1 LEU 140 H 0.07 0.61 -0.32 -0.55 8.37 8.18 1nzoA1 LEU 140 HA 0.02 0.10 0.54 -0.75 4.35 4.26 1nzoA1 LEU 140 HB2 -0.00 0.03 0.03 -0.04 1.64 1.65 1nzoA1 LEU 140 HB3 -0.03 -0.08 0.04 -0.04 1.64 1.53 1nzoA1 LEU 140 HG 0.05 0.06 -0.02 -0.04 1.64 1.68 1nzoA1 LEU 140 HD13 -0.32 -0.04 -0.11 -0.04 0.93 0.42 1nzoA1 LEU 140 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 1nzoA1 GLY 141 H 0.02 0.35 -0.62 -0.55 8.43 7.64 1nzoA1 GLY 141 HA2 0.01 0.07 0.26 -0.51 4.01 3.83 1nzoA1 GLY 141 HA3 0.01 -0.00 0.30 -0.51 4.01 3.80 1nzoA1 LEU 142 H 0.01 0.45 -0.09 -0.55 8.37 8.20 1nzoA1 LEU 142 HA 0.00 0.01 0.47 -0.75 4.35 4.08 1nzoA1 LEU 142 HB2 0.00 0.02 0.05 -0.04 1.64 1.67 1nzoA1 LEU 142 HB3 0.00 -0.20 0.00 -0.04 1.64 1.40 1nzoA1 LEU 142 HG 0.01 0.14 -0.06 -0.04 1.64 1.69 1nzoA1 LEU 142 HD13 0.02 -0.04 -0.06 -0.04 0.93 0.81 1nzoA1 LEU 142 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.72 1nzoA1 LYS 143 H 0.01 0.07 0.17 -0.55 8.42 8.12 1nzoA1 LYS 143 HA 0.02 0.24 0.65 -0.75 4.32 4.48 1nzoA1 LYS 143 HB2 0.00 -0.06 0.00 -0.04 1.87 1.77 1nzoA1 LYS 143 HB3 0.00 0.00 0.08 -0.04 1.79 1.84 1nzoA1 LYS 143 HG2 0.00 0.12 -0.12 -0.04 1.46 1.42 1nzoA1 LYS 143 HG3 -0.00 0.02 0.06 -0.04 1.46 1.49 1nzoA1 LYS 143 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 1nzoA1 LYS 143 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1nzoA1 LYS 143 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.89 1nzoA1 LYS 143 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1nzoA1 ASN 144 H 0.03 -0.03 -0.13 -0.55 8.53 7.85 1nzoA1 ASN 144 HA 0.14 0.30 0.84 -0.75 4.76 5.30 1nzoA1 ASN 144 HB2 0.03 -0.15 -0.01 -0.04 2.88 2.71 1nzoA1 ASN 144 HB3 0.04 0.03 0.01 -0.04 2.79 2.83 1nzoA1 ASN 144 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.90 1nzoA1 ASN 144 HD22 -0.00 -0.13 -0.07 -0.04 7.74 7.50 1nzoA1 THR 145 H 0.05 0.33 -0.25 -0.55 8.28 7.87 1nzoA1 THR 145 HA -0.16 0.34 0.84 -0.75 4.39 4.65 1nzoA1 THR 145 HB -0.11 0.03 -0.03 -0.04 4.32 4.17 1nzoA1 THR 145 HG23 -0.52 0.01 -0.10 -0.04 1.22 0.57 1nzoA1 HIS 146 H -0.86 0.63 0.30 -0.55 8.41 7.94 1nzoA1 HIS 146 HA -0.44 0.09 0.57 -0.75 4.63 4.10 1nzoA1 HIS 146 HB2 -0.47 0.10 -0.12 -0.04 3.26 2.73 1nzoA1 HIS 146 HB3 -1.16 0.00 -0.01 -0.04 3.20 1.98 1nzoA1 HIS 146 HD2 -0.13 0.22 -0.19 -0.04 6.97 6.82 1nzoA1 HIS 146 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.65 1nzoA1 PHE 147 H -0.51 0.22 0.12 -0.55 8.34 7.62 1nzoA1 PHE 147 HA -0.24 0.09 0.95 -0.75 4.62 4.68 1nzoA1 PHE 147 HB2 -0.15 0.04 -0.01 -0.04 3.15 2.99 1nzoA1 PHE 147 HB3 -0.09 0.01 -0.01 -0.04 3.06 2.93 1nzoA1 PHE 147 HD2 -0.05 -0.02 -0.13 -0.04 7.28 7.04 1nzoA1 PHE 147 HE2 -0.01 0.01 -0.12 -0.04 7.38 7.21 1nzoA1 PHE 147 HZ -0.01 0.00 -0.11 -0.04 7.32 7.16 1nzoA1 GLN 148 H 0.04 -0.04 0.18 -0.55 8.47 8.11 1nzoA1 GLN 148 HA -0.05 0.25 0.80 -0.75 4.36 4.60 1nzoA1 GLN 148 HB2 0.03 -0.08 -0.02 -0.04 2.15 2.04 1nzoA1 GLN 148 HB3 0.03 0.04 0.00 -0.04 2.02 2.04 1nzoA1 GLN 148 HG2 0.04 0.16 -0.25 -0.04 2.40 2.31 1nzoA1 GLN 148 HG3 -0.03 0.04 -0.56 -0.04 2.39 1.80 1nzoA1 GLN 148 HE21 0.08 -0.02 -0.07 -0.04 6.97 6.92 1nzoA1 GLN 148 HE22 0.15 0.13 -0.12 -0.04 7.69 7.81 1nzoA1 THR 149 H 0.05 -0.00 0.16 -0.55 8.28 7.94 1nzoA1 THR 149 HA -0.07 0.26 0.78 -0.75 4.39 4.60 1nzoA1 THR 149 HB -0.38 -0.13 0.12 -0.04 4.32 3.89 1nzoA1 THR 149 HG23 0.06 0.08 -0.14 -0.04 1.22 1.18 1nzoA1 VAL 150 H -0.31 0.19 0.08 -0.55 8.24 7.65 1nzoA1 VAL 150 HA -0.05 0.18 0.42 -0.75 4.13 3.92 1nzoA1 VAL 150 HB -0.45 0.09 0.02 -0.04 2.12 1.74 1nzoA1 VAL 150 HG13 -0.09 -0.01 -0.00 -0.04 0.97 0.82 1nzoA1 VAL 150 HG23 -0.33 -0.01 -0.28 -0.04 0.95 0.29 1nzoA1 HIS 151 H -0.47 -0.10 -0.32 -0.55 8.41 6.98 1nzoA1 HIS 151 HA -0.01 0.29 0.84 -0.75 4.63 5.00 1nzoA1 HIS 151 HB2 0.05 0.05 -0.01 -0.04 3.26 3.31 1nzoA1 HIS 151 HB3 0.02 0.08 -0.02 -0.04 3.20 3.24 1nzoA1 HIS 151 HD2 0.20 0.11 -0.05 -0.04 6.97 7.17 1nzoA1 HIS 151 HE1 -0.01 0.28 -0.05 -0.04 7.75 7.93 1nzoA1 GLY 152 H 0.20 -0.02 -0.14 -0.55 8.43 7.92 1nzoA1 GLY 152 HA2 0.15 -0.01 0.27 -0.51 4.01 3.91 1nzoA1 GLY 152 HA3 0.13 0.30 0.71 -0.51 4.01 4.64 1nzoA1 LEU 153 H 0.41 -0.02 -0.30 -0.55 8.37 7.91 1nzoA1 LEU 153 HA 0.01 0.15 0.70 -0.75 4.35 4.46 1nzoA1 LEU 153 HB2 -0.56 -0.07 -0.06 -0.04 1.64 0.91 1nzoA1 LEU 153 HB3 -0.15 0.10 0.03 -0.04 1.64 1.58 1nzoA1 LEU 153 HG -0.25 -0.06 -0.10 -0.04 1.64 1.19 1nzoA1 LEU 153 HD13 -0.19 0.07 -0.04 -0.04 0.93 0.72 1nzoA1 LEU 153 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 1nzoA1 ASP 154 H 0.00 0.18 0.11 -0.55 8.40 8.14 1nzoA1 ASP 154 HA 0.01 0.03 0.32 -0.75 4.63 4.24 1nzoA1 ASP 154 HB2 -0.03 0.00 -0.23 -0.04 2.71 2.41 1nzoA1 ASP 154 HB3 0.07 0.11 -0.04 -0.04 2.70 2.79 1nzoA1 ALA 155 H 0.05 0.15 -0.29 -0.55 8.40 7.76 1nzoA1 ALA 155 HA 0.05 0.18 0.74 -0.75 4.34 4.56 1nzoA1 ALA 155 HB3 0.07 0.03 -0.12 -0.04 1.41 1.35 1nzoA1 ASP 156 H 0.04 0.21 -0.04 -0.55 8.40 8.06 1nzoA1 ASP 156 HA 0.04 0.07 0.35 -0.75 4.63 4.33 1nzoA1 ASP 156 HB2 0.04 0.00 0.02 -0.04 2.71 2.73 1nzoA1 ASP 156 HB3 0.03 0.08 0.02 -0.04 2.70 2.78 1nzoA1 GLY 157 H 0.07 -0.03 -0.39 -0.55 8.43 7.53 1nzoA1 GLY 157 HA2 0.12 0.25 0.73 -0.51 4.01 4.61 1nzoA1 GLY 157 HA3 0.12 -0.02 0.21 -0.51 4.01 3.81 1nzoA1 GLN 158 H 0.07 0.33 -0.28 -0.55 8.47 8.04 1nzoA1 GLN 158 HA -0.12 0.24 0.66 -0.75 4.36 4.39 1nzoA1 GLN 158 HB2 -0.02 0.06 0.24 -0.04 2.15 2.40 1nzoA1 GLN 158 HB3 0.03 -0.27 0.13 -0.04 2.02 1.87 1nzoA1 GLN 158 HG2 0.06 0.39 0.13 -0.04 2.40 2.94 1nzoA1 GLN 158 HG3 0.06 0.01 -0.27 -0.04 2.39 2.15 1nzoA1 GLN 158 HE21 0.09 0.07 0.12 -0.04 6.97 7.21 1nzoA1 GLN 158 HE22 0.07 -0.05 0.04 -0.04 7.69 7.71 1nzoA1 TYR 159 H -0.42 0.54 0.37 -0.55 8.29 8.23 1nzoA1 TYR 159 HA -0.02 0.11 0.39 -0.75 4.56 4.29 1nzoA1 TYR 159 HB2 -0.03 -0.01 0.07 -0.04 3.06 3.05 1nzoA1 TYR 159 HB3 -0.01 0.14 -0.09 -0.04 2.98 2.98 1nzoA1 TYR 159 HD2 -0.02 0.18 -0.47 -0.04 7.15 6.80 1nzoA1 TYR 159 HE2 -0.04 -0.03 -0.36 -0.04 6.85 6.38 1nzoA1 SER 160 H 0.12 0.65 0.35 -0.55 8.46 9.03 1nzoA1 SER 160 HA 0.05 0.31 0.57 -0.75 4.49 4.66 1nzoA1 SER 160 HB2 -0.08 0.04 -0.13 -0.04 3.95 3.74 1nzoA1 SER 160 HB3 0.04 -0.02 -0.06 -0.04 3.93 3.85 1nzoA1 SER 161 H 0.03 0.09 0.14 -0.55 8.46 8.18 1nzoA1 SER 161 HA 0.03 0.34 0.75 -0.75 4.49 4.86 1nzoA1 SER 161 HB2 0.00 0.06 -0.10 -0.04 3.95 3.88 1nzoA1 SER 161 HB3 0.02 0.21 -0.42 -0.04 3.93 3.70 1nzoA1 ALA 162 H 0.01 0.31 0.07 -0.55 8.40 8.24 1nzoA1 ALA 162 HA 0.04 0.03 0.33 -0.75 4.34 3.98 1nzoA1 ALA 162 HB3 0.02 0.03 -0.08 -0.04 1.41 1.34 1nzoA1 ARG 163 H -0.00 0.69 0.05 -0.55 8.46 8.65 1nzoA1 ARG 163 HA 0.00 0.07 0.32 -0.75 4.34 3.98 1nzoA1 ARG 163 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.82 1nzoA1 ARG 163 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.76 1nzoA1 ARG 163 HG2 -0.01 -0.01 -0.19 -0.04 1.67 1.42 1nzoA1 ARG 163 HG3 -0.01 0.02 -0.02 -0.04 1.67 1.61 1nzoA1 ARG 163 HD2 -0.01 -0.01 -0.08 -0.04 3.22 3.08 1nzoA1 ARG 163 HD3 -0.01 0.08 -0.05 -0.04 3.22 3.19 1nzoA1 ASP 164 H 0.01 0.08 -0.30 -0.55 8.40 7.64 1nzoA1 ASP 164 HA 0.00 0.12 0.24 -0.75 4.63 4.24 1nzoA1 ASP 164 HB2 0.02 -0.10 0.04 -0.04 2.71 2.63 1nzoA1 ASP 164 HB3 0.01 0.05 -0.07 -0.04 2.70 2.65 1nzoA1 MET 165 H 0.03 0.58 -0.20 -0.55 8.47 8.33 1nzoA1 MET 165 HA 0.04 0.02 0.45 -0.75 4.52 4.28 1nzoA1 MET 165 HB2 0.04 0.12 0.08 -0.04 2.15 2.36 1nzoA1 MET 165 HB3 0.05 -0.02 -0.05 -0.04 2.03 1.96 1nzoA1 MET 165 HG2 0.06 -0.05 -0.06 -0.04 2.63 2.54 1nzoA1 MET 165 HG3 0.07 -0.02 -0.12 -0.04 2.56 2.45 1nzoA1 MET 165 HE3 0.21 -0.01 -0.24 -0.04 2.10 2.02 1nzoA1 ALA 166 H 0.02 0.57 -0.18 -0.55 8.40 8.26 1nzoA1 ALA 166 HA 0.01 0.02 0.42 -0.75 4.34 4.03 1nzoA1 ALA 166 HB3 0.01 0.03 -0.04 -0.04 1.41 1.38 1nzoA1 LEU 167 H -0.01 0.50 -0.20 -0.55 8.37 8.12 1nzoA1 LEU 167 HA -0.02 0.05 0.45 -0.75 4.35 4.07 1nzoA1 LEU 167 HB2 -0.02 0.04 0.11 -0.04 1.64 1.73 1nzoA1 LEU 167 HB3 -0.03 0.04 -0.01 -0.04 1.64 1.60 1nzoA1 LEU 167 HG -0.02 -0.01 -0.03 -0.04 1.64 1.55 1nzoA1 LEU 167 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1nzoA1 LEU 167 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 1nzoA1 ILE 168 H -0.02 0.48 -0.20 -0.55 8.25 7.95 1nzoA1 ILE 168 HA -0.17 0.06 0.46 -0.75 4.18 3.78 1nzoA1 ILE 168 HB -0.00 0.07 0.09 -0.04 1.89 2.01 1nzoA1 ILE 168 HG12 -0.08 0.00 -0.06 -0.04 1.49 1.31 1nzoA1 ILE 168 HG13 -0.01 0.17 -0.01 -0.04 1.21 1.32 1nzoA1 ILE 168 HG23 -0.08 -0.03 -0.25 -0.04 0.93 0.54 1nzoA1 ILE 168 HD13 0.15 -0.04 -0.12 -0.04 0.88 0.82 1nzoA1 GLY 169 H -0.03 0.55 -0.23 -0.55 8.43 8.18 1nzoA1 GLY 169 HA2 -0.06 -0.02 0.38 -0.51 4.01 3.79 1nzoA1 GLY 169 HA3 -0.04 0.05 0.24 -0.51 4.01 3.75 1nzoA1 GLN 170 H -0.02 0.57 -0.23 -0.55 8.47 8.24 1nzoA1 GLN 170 HA 0.13 -0.01 0.34 -0.75 4.36 4.06 1nzoA1 GLN 170 HB2 0.04 -0.03 0.03 -0.04 2.15 2.14 1nzoA1 GLN 170 HB3 -0.01 0.11 0.15 -0.04 2.02 2.22 1nzoA1 GLN 170 HG2 -0.05 -0.01 -0.22 -0.04 2.40 2.07 1nzoA1 GLN 170 HG3 -0.10 -0.00 0.02 -0.04 2.39 2.27 1nzoA1 GLN 170 HE21 -0.15 -0.06 -0.06 -0.04 6.97 6.66 1nzoA1 GLN 170 HE22 -0.32 0.41 0.11 -0.04 7.69 7.85 1nzoA1 ALA 171 H -0.05 0.47 -0.29 -0.55 8.40 7.98 1nzoA1 ALA 171 HA 0.05 0.02 0.35 -0.75 4.34 4.00 1nzoA1 ALA 171 HB3 -0.17 0.02 0.08 -0.04 1.41 1.31 1nzoA1 LEU 172 H -0.00 0.61 -0.15 -0.55 8.37 8.28 1nzoA1 LEU 172 HA 0.27 -0.03 0.36 -0.75 4.35 4.20 1nzoA1 LEU 172 HB2 -0.04 0.15 0.14 -0.04 1.64 1.85 1nzoA1 LEU 172 HB3 0.09 -0.03 -0.10 -0.04 1.64 1.55 1nzoA1 LEU 172 HG 0.15 0.02 -0.01 -0.04 1.64 1.76 1nzoA1 LEU 172 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1nzoA1 LEU 172 HD23 0.23 -0.01 -0.11 -0.04 0.89 0.96 1nzoA1 ILE 173 H -0.19 0.49 -0.22 -0.55 8.25 7.78 1nzoA1 ILE 173 HA -0.39 -0.03 0.28 -0.75 4.18 3.29 1nzoA1 ILE 173 HB -0.26 0.14 0.08 -0.04 1.89 1.81 1nzoA1 ILE 173 HG12 -2.35 -0.04 -0.07 -0.04 1.49 -1.00 1nzoA1 ILE 173 HG13 -0.84 0.07 0.02 -0.04 1.21 0.42 1nzoA1 ILE 173 HG23 -0.76 -0.02 -0.15 -0.04 0.93 -0.04 1nzoA1 ILE 173 HD13 -0.52 -0.03 -0.15 -0.04 0.88 0.13 1nzoA1 ARG 174 H 0.11 0.55 -0.19 -0.55 8.46 8.38 1nzoA1 ARG 174 HA 0.17 0.02 0.40 -0.75 4.34 4.18 1nzoA1 ARG 174 HB2 0.14 0.10 0.08 -0.04 1.90 2.18 1nzoA1 ARG 174 HB3 0.08 -0.04 0.13 -0.04 1.80 1.93 1nzoA1 ARG 174 HG2 0.04 -0.02 -0.05 -0.04 1.67 1.59 1nzoA1 ARG 174 HG3 -0.06 -0.01 -0.01 -0.04 1.67 1.54 1nzoA1 ARG 174 HD2 0.03 -0.01 -0.11 -0.04 3.22 3.10 1nzoA1 ARG 174 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 1nzoA1 ASP 175 H 0.10 0.74 0.06 -0.55 8.40 8.76 1nzoA1 ASP 175 HA 0.03 0.09 0.50 -0.75 4.63 4.50 1nzoA1 ASP 175 HB2 0.11 0.07 0.05 -0.04 2.71 2.90 1nzoA1 ASP 175 HB3 -0.01 -0.06 0.04 -0.04 2.70 2.62 1nzoA1 VAL 176 H 0.03 0.44 -0.19 -0.55 8.24 7.97 1nzoA1 VAL 176 HA -0.03 0.18 0.88 -0.75 4.13 4.40 1nzoA1 VAL 176 HB -0.06 -0.18 0.13 -0.04 2.12 1.97 1nzoA1 VAL 176 HG13 -0.26 0.01 -0.34 -0.04 0.97 0.34 1nzoA1 VAL 176 HG23 -0.03 0.01 0.08 -0.04 0.95 0.97 1nzoA1 PRO 177 HA 0.12 0.11 0.37 -0.51 4.44 4.53 1nzoA1 PRO 177 HB2 0.05 -0.04 -0.03 -0.04 2.28 2.21 1nzoA1 PRO 177 HB3 0.04 0.19 0.11 -0.04 2.02 2.33 1nzoA1 PRO 177 HG2 0.02 -0.10 0.05 -0.04 2.03 1.96 1nzoA1 PRO 177 HG3 0.03 0.11 0.03 -0.04 2.03 2.15 1nzoA1 PRO 177 HD2 0.01 0.21 -0.20 -0.04 3.68 3.65 1nzoA1 PRO 177 HD3 0.03 0.37 -0.42 -0.04 3.65 3.59 1nzoA1 ASN 178 H 0.02 0.17 -0.23 -0.55 8.53 7.95 1nzoA1 ASN 178 HA 0.03 0.09 0.39 -0.75 4.76 4.52 1nzoA1 ASN 178 HB2 -0.00 0.01 0.03 -0.04 2.88 2.88 1nzoA1 ASN 178 HB3 0.00 -0.02 0.01 -0.04 2.79 2.75 1nzoA1 ASN 178 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 1nzoA1 ASN 178 HD22 -0.01 0.02 0.01 -0.04 7.74 7.71 1nzoA1 GLU 179 H 0.04 0.24 -0.23 -0.55 8.60 8.10 1nzoA1 GLU 179 HA 0.03 0.03 0.53 -0.75 4.29 4.13 1nzoA1 GLU 179 HB2 0.03 -0.08 0.11 -0.04 2.09 2.10 1nzoA1 GLU 179 HB3 0.08 0.25 0.16 -0.04 1.99 2.44 1nzoA1 GLU 179 HG2 0.12 0.06 -0.11 -0.04 2.34 2.37 1nzoA1 GLU 179 HG3 0.24 -0.00 -0.26 -0.04 2.34 2.28 1nzoA1 TYR 180 H 0.21 0.49 -0.09 -0.55 8.29 8.35 1nzoA1 TYR 180 HA 0.27 -0.01 0.31 -0.75 4.56 4.38 1nzoA1 TYR 180 HB2 0.01 0.08 -0.25 -0.04 3.06 2.85 1nzoA1 TYR 180 HB3 0.01 0.10 0.04 -0.04 2.98 3.09 1nzoA1 TYR 180 HD2 -0.17 0.00 -0.12 -0.04 7.15 6.82 1nzoA1 TYR 180 HE2 -0.20 -0.06 -0.09 -0.04 6.85 6.47 1nzoA1 SER 181 H 0.08 0.47 -0.30 -0.55 8.46 8.16 1nzoA1 SER 181 HA -0.10 0.04 0.29 -0.75 4.49 3.97 1nzoA1 SER 181 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.93 1nzoA1 SER 181 HB3 0.04 0.12 0.11 -0.04 3.93 4.16 1nzoA1 ILE 182 H -0.04 0.38 -0.58 -0.55 8.25 7.47 1nzoA1 ILE 182 HA -0.11 0.01 0.49 -0.75 4.18 3.82 1nzoA1 ILE 182 HB -0.20 0.24 0.11 -0.04 1.89 2.00 1nzoA1 ILE 182 HG12 -0.09 -0.08 0.02 -0.04 1.49 1.31 1nzoA1 ILE 182 HG13 -0.06 0.10 0.04 -0.04 1.21 1.26 1nzoA1 ILE 182 HG23 -0.25 -0.03 -0.08 -0.04 0.93 0.52 1nzoA1 ILE 182 HD13 -0.07 -0.03 0.01 -0.04 0.88 0.74 1nzoA1 TYR 183 H -0.03 0.49 -0.17 -0.55 8.29 8.03 1nzoA1 TYR 183 HA -0.13 -0.01 0.28 -0.75 4.56 3.95 1nzoA1 TYR 183 HB2 -0.58 0.25 0.24 -0.04 3.06 2.92 1nzoA1 TYR 183 HB3 -0.18 -0.09 0.16 -0.04 2.98 2.82 1nzoA1 TYR 183 HD2 -0.13 0.19 0.20 -0.04 7.15 7.36 1nzoA1 TYR 183 HE2 0.04 -0.01 -0.07 -0.04 6.85 6.77 1nzoA1 LYS 184 H -0.13 0.22 -0.32 -0.55 8.42 7.65 1nzoA1 LYS 184 HA -0.08 0.09 0.58 -0.75 4.32 4.15 1nzoA1 LYS 184 HB2 -0.10 -0.04 0.14 -0.04 1.87 1.83 1nzoA1 LYS 184 HB3 -0.10 0.02 0.13 -0.04 1.79 1.81 1nzoA1 LYS 184 HG2 -0.12 0.16 0.07 -0.04 1.46 1.54 1nzoA1 LYS 184 HG3 -0.09 -0.04 -0.13 -0.04 1.46 1.16 1nzoA1 LYS 184 HD2 -0.06 -0.06 -0.01 -0.04 1.69 1.52 1nzoA1 LYS 184 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.58 1nzoA1 LYS 184 HE2 -0.05 -0.01 0.08 -0.04 2.99 2.97 1nzoA1 LYS 184 HE3 -0.05 0.03 0.04 -0.04 2.99 2.97 1nzoA1 GLU 185 H -0.10 0.43 -0.24 -0.55 8.60 8.14 1nzoA1 GLU 185 HA -0.09 -0.03 0.54 -0.75 4.29 3.96 1nzoA1 GLU 185 HB2 -0.09 0.14 0.19 -0.04 2.09 2.29 1nzoA1 GLU 185 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.94 1nzoA1 GLU 185 HG2 -0.05 -0.05 0.07 -0.04 2.34 2.26 1nzoA1 GLU 185 HG3 -0.08 0.08 0.10 -0.04 2.34 2.40 1nzoA1 LYS 186 H -0.13 0.11 0.24 -0.55 8.42 8.08 1nzoA1 LYS 186 HA -0.16 0.16 0.43 -0.75 4.32 4.00 1nzoA1 LYS 186 HB2 -0.17 -0.05 0.08 -0.04 1.87 1.69 1nzoA1 LYS 186 HB3 -0.47 -0.05 0.11 -0.04 1.79 1.34 1nzoA1 LYS 186 HG2 -0.71 0.10 -0.01 -0.04 1.46 0.80 1nzoA1 LYS 186 HG3 -0.37 0.03 0.13 -0.04 1.46 1.22 1nzoA1 LYS 186 HD2 -0.69 -0.08 0.00 -0.04 1.69 0.89 1nzoA1 LYS 186 HD3 -2.00 -0.02 -0.07 -0.04 1.68 -0.46 1nzoA1 LYS 186 HE2 -0.32 -0.04 0.03 -0.04 2.99 2.62 1nzoA1 LYS 186 HE3 -0.46 -0.04 -0.00 -0.04 2.99 2.44 1nzoA1 GLU 187 H 0.04 0.17 -0.11 -0.55 8.60 8.15 1nzoA1 GLU 187 HA 0.19 0.27 0.75 -0.75 4.29 4.75 1nzoA1 GLU 187 HB2 0.11 0.01 -0.04 -0.04 2.09 2.14 1nzoA1 GLU 187 HB3 0.16 0.03 -0.25 -0.04 1.99 1.89 1nzoA1 GLU 187 HG2 0.06 -0.08 -0.04 -0.04 2.34 2.23 1nzoA1 GLU 187 HG3 0.07 -0.02 -0.28 -0.04 2.34 2.08 1nzoA1 PHE 188 H 0.27 0.64 0.33 -0.55 8.34 9.02 1nzoA1 PHE 188 HA 0.02 0.12 0.49 -0.75 4.62 4.50 1nzoA1 PHE 188 HB2 0.01 -0.02 0.15 -0.04 3.15 3.24 1nzoA1 PHE 188 HB3 -0.01 0.07 -0.14 -0.04 3.06 2.95 1nzoA1 PHE 188 HD2 0.02 0.05 -0.10 -0.04 7.28 7.21 1nzoA1 PHE 188 HE2 -0.04 -0.01 -0.14 -0.04 7.38 7.15 1nzoA1 PHE 188 HZ -0.11 -0.08 -0.12 -0.04 7.32 6.97 1nzoA1 THR 189 H 0.01 0.20 0.13 -0.55 8.28 8.07 1nzoA1 THR 189 HA -0.29 0.32 1.08 -0.75 4.39 4.75 1nzoA1 THR 189 HB -0.03 -0.01 0.04 -0.04 4.32 4.27 1nzoA1 THR 189 HG23 -0.07 -0.02 -0.39 -0.04 1.22 0.70 1nzoA1 PHE 190 H -0.19 0.79 0.20 -0.55 8.34 8.58 1nzoA1 PHE 190 HA -0.11 0.10 0.86 -0.75 4.62 4.72 1nzoA1 PHE 190 HB2 -0.25 0.01 -0.15 -0.04 3.15 2.72 1nzoA1 PHE 190 HB3 -0.22 0.08 0.04 -0.04 3.06 2.92 1nzoA1 PHE 190 HD2 0.03 0.07 -0.00 -0.04 7.28 7.33 1nzoA1 PHE 190 HE2 0.04 0.08 -0.09 -0.04 7.38 7.36 1nzoA1 PHE 190 HZ 0.02 -0.05 -0.08 -0.04 7.32 7.17 1nzoA1 ASN 191 H -0.68 0.16 0.12 -0.55 8.53 7.59 1nzoA1 ASN 191 HA -0.38 0.03 0.35 -0.75 4.76 4.00 1nzoA1 ASN 191 HB2 -1.02 -0.03 -0.14 -0.04 2.88 1.66 1nzoA1 ASN 191 HB3 -0.29 0.09 0.28 -0.04 2.79 2.84 1nzoA1 ASN 191 HD21 -0.13 -0.01 0.03 -0.04 7.03 6.87 1nzoA1 ASN 191 HD22 -0.17 0.07 0.02 -0.04 7.74 7.62 1nzoA1 GLY 192 H -0.16 0.04 -0.27 -0.55 8.43 7.50 1nzoA1 GLY 192 HA2 -0.08 -0.02 0.18 -0.51 4.01 3.58 1nzoA1 GLY 192 HA3 -0.09 0.07 0.25 -0.51 4.01 3.73 1nzoA1 ILE 193 H -0.12 0.53 -0.68 -0.55 8.25 7.44 1nzoA1 ILE 193 HA -0.06 0.14 1.02 -0.75 4.18 4.53 1nzoA1 ILE 193 HB -0.03 0.07 0.11 -0.04 1.89 2.00 1nzoA1 ILE 193 HG12 -0.06 0.01 -0.16 -0.04 1.49 1.24 1nzoA1 ILE 193 HG13 -0.08 0.28 -0.04 -0.04 1.21 1.32 1nzoA1 ILE 193 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.79 1nzoA1 ILE 193 HD13 -0.07 -0.03 0.01 -0.04 0.88 0.75 1nzoA1 ARG 194 H -0.04 0.16 0.12 -0.55 8.46 8.14 1nzoA1 ARG 194 HA -0.09 0.07 0.59 -0.75 4.34 4.15 1nzoA1 ARG 194 HB2 -0.01 -0.01 0.13 -0.04 1.90 1.96 1nzoA1 ARG 194 HB3 0.01 0.04 -0.08 -0.04 1.80 1.72 1nzoA1 ARG 194 HG2 0.00 0.01 -0.05 -0.04 1.67 1.59 1nzoA1 ARG 194 HG3 -0.01 0.02 -0.10 -0.04 1.67 1.54 1nzoA1 ARG 194 HD2 -0.05 -0.09 -0.31 -0.04 3.22 2.72 1nzoA1 ARG 194 HD3 -0.03 0.05 -0.08 -0.04 3.22 3.12 1nzoA1 GLN 195 H -0.11 0.76 0.42 -0.55 8.47 8.99 1nzoA1 GLN 195 HA 0.04 0.16 1.02 -0.75 4.36 4.82 1nzoA1 GLN 195 HB2 -0.06 -0.05 0.06 -0.04 2.15 2.05 1nzoA1 GLN 195 HB3 0.16 0.05 -0.07 -0.04 2.02 2.13 1nzoA1 GLN 195 HG2 -0.13 0.05 -0.42 -0.04 2.40 1.87 1nzoA1 GLN 195 HG3 -0.13 -0.09 -0.09 -0.04 2.39 2.04 1nzoA1 GLN 195 HE21 0.10 -0.01 -0.02 -0.04 6.97 6.99 1nzoA1 GLN 195 HE22 0.06 0.02 -0.08 -0.04 7.69 7.64 1nzoA1 LEU 196 H 0.10 0.12 0.11 -0.55 8.37 8.15 1nzoA1 LEU 196 HA 0.23 0.19 0.76 -0.75 4.35 4.77 1nzoA1 LEU 196 HB2 0.08 -0.07 0.05 -0.04 1.64 1.66 1nzoA1 LEU 196 HB3 0.21 0.16 -0.03 -0.04 1.64 1.94 1nzoA1 LEU 196 HG 0.07 -0.06 -0.05 -0.04 1.64 1.56 1nzoA1 LEU 196 HD13 -0.07 -0.00 -0.02 -0.04 0.93 0.79 1nzoA1 LEU 196 HD23 0.27 0.01 -0.07 -0.04 0.89 1.05 1nzoA1 ASN 197 H 0.33 0.99 0.27 -0.55 8.53 9.57 1nzoA1 ASN 197 HA 0.16 0.07 0.54 -0.75 4.76 4.77 1nzoA1 ASN 197 HB2 0.10 0.23 0.17 -0.04 2.88 3.34 1nzoA1 ASN 197 HB3 0.27 -0.08 0.14 -0.04 2.79 3.08 1nzoA1 ASN 197 HD21 0.03 0.14 0.08 -0.04 7.03 7.24 1nzoA1 ASN 197 HD22 -0.02 0.34 -0.09 -0.04 7.74 7.93 1nzoA1 ARG 198 H 0.13 0.67 0.33 -0.55 8.46 9.04 1nzoA1 ARG 198 HA 0.10 0.06 0.42 -0.75 4.34 4.16 1nzoA1 ARG 198 HB2 0.10 0.03 0.10 -0.04 1.90 2.09 1nzoA1 ARG 198 HB3 0.08 -0.12 0.17 -0.04 1.80 1.88 1nzoA1 ARG 198 HG2 0.10 0.21 0.23 -0.04 1.67 2.16 1nzoA1 ARG 198 HG3 0.08 0.01 0.08 -0.04 1.67 1.79 1nzoA1 ARG 198 HD2 0.06 -0.10 0.05 -0.04 3.22 3.19 1nzoA1 ARG 198 HD3 0.08 0.05 -0.05 -0.04 3.22 3.26 1nzoA1 ASN 199 H 0.21 0.19 -0.53 -0.55 8.53 7.85 1nzoA1 ASN 199 HA 0.13 0.03 0.51 -0.75 4.76 4.68 1nzoA1 ASN 199 HB2 0.14 0.05 -0.10 -0.04 2.88 2.93 1nzoA1 ASN 199 HB3 0.15 0.15 0.05 -0.04 2.79 3.11 1nzoA1 ASN 199 HD21 0.09 0.13 -0.43 -0.04 7.03 6.77 1nzoA1 ASN 199 HD22 0.10 0.12 -0.34 -0.04 7.74 7.59 1nzoA1 GLY 200 H 0.10 0.30 0.12 -0.55 8.43 8.40 1nzoA1 GLY 200 HA2 0.18 0.14 0.22 -0.51 4.01 4.04 1nzoA1 GLY 200 HA3 0.04 0.01 0.27 -0.51 4.01 3.83 1nzoA1 LEU 201 H 0.14 0.08 -0.34 -0.55 8.37 7.70 1nzoA1 LEU 201 HA 0.12 0.01 0.31 -0.75 4.35 4.04 1nzoA1 LEU 201 HB2 0.09 0.02 -0.03 -0.04 1.64 1.68 1nzoA1 LEU 201 HB3 0.08 0.06 -0.05 -0.04 1.64 1.69 1nzoA1 LEU 201 HG 0.05 -0.07 0.00 -0.04 1.64 1.58 1nzoA1 LEU 201 HD13 0.06 0.02 -0.05 -0.04 0.93 0.91 1nzoA1 LEU 201 HD23 0.06 0.01 -0.03 -0.04 0.89 0.89 1nzoA1 LEU 202 H 0.24 0.43 -0.45 -0.55 8.37 8.05 1nzoA1 LEU 202 HA -0.01 0.15 0.38 -0.75 4.35 4.11 1nzoA1 LEU 202 HB2 -0.16 0.02 0.01 -0.04 1.64 1.47 1nzoA1 LEU 202 HB3 -0.41 0.02 -0.01 -0.04 1.64 1.20 1nzoA1 LEU 202 HG 0.07 -0.08 -0.02 -0.04 1.64 1.57 1nzoA1 LEU 202 HD13 -0.06 0.05 -0.10 -0.04 0.93 0.79 1nzoA1 LEU 202 HD23 -0.05 0.02 -0.12 -0.04 0.89 0.70 1nzoA1 TRP 203 H 0.65 0.42 -0.22 -0.55 7.97 8.27 1nzoA1 TRP 203 HA 0.01 0.14 0.60 -0.75 4.62 4.61 1nzoA1 TRP 203 HB2 0.01 0.10 0.09 -0.04 3.23 3.38 1nzoA1 TRP 203 HB3 0.01 -0.08 0.09 -0.04 3.23 3.20 1nzoA1 TRP 203 HD1 0.01 -0.03 0.03 -0.04 7.22 7.18 1nzoA1 TRP 203 HE1 0.01 -0.04 -0.01 -0.04 10.20 10.12 1nzoA1 TRP 203 HE3 0.01 0.09 0.03 -0.04 7.59 7.69 1nzoA1 TRP 203 HZ2 0.02 -0.04 0.01 -0.04 7.44 7.39 1nzoA1 TRP 203 HZ3 0.02 0.10 -0.23 -0.04 7.13 6.98 1nzoA1 TRP 203 HH2 0.03 0.07 0.11 -0.04 7.19 7.36 1nzoA1 ASP 204 H 0.16 0.51 -0.43 -0.55 8.40 8.10 1nzoA1 ASP 204 HA 0.11 -0.04 0.45 -0.75 4.63 4.39 1nzoA1 ASP 204 HB2 0.09 -0.07 0.09 -0.04 2.71 2.79 1nzoA1 ASP 204 HB3 0.07 0.09 0.16 -0.04 2.70 2.98 1nzoA1 ASN 205 H 0.06 0.06 0.25 -0.55 8.53 8.36 1nzoA1 ASN 205 HA 0.02 0.33 0.49 -0.75 4.76 4.84 1nzoA1 ASN 205 HB2 0.04 -0.01 0.18 -0.04 2.88 3.05 1nzoA1 ASN 205 HB3 0.02 -0.04 0.04 -0.04 2.79 2.77 1nzoA1 ASN 205 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.96 1nzoA1 ASN 205 HD22 0.03 0.13 -0.11 -0.04 7.74 7.75 1nzoA1 SER 206 H 0.03 -0.03 -0.10 -0.55 8.46 7.81 1nzoA1 SER 206 HA 0.00 0.13 0.48 -0.75 4.49 4.36 1nzoA1 SER 206 HB2 0.02 0.03 0.09 -0.04 3.95 4.04 1nzoA1 SER 206 HB3 0.02 -0.06 0.07 -0.04 3.93 3.93 1nzoA1 LEU 207 H 0.02 0.18 -0.35 -0.55 8.37 7.68 1nzoA1 LEU 207 HA -0.02 0.23 0.89 -0.75 4.35 4.69 1nzoA1 LEU 207 HB2 0.05 0.02 -0.05 -0.04 1.64 1.62 1nzoA1 LEU 207 HB3 0.06 -0.07 -0.04 -0.04 1.64 1.56 1nzoA1 LEU 207 HG 0.06 -0.04 -0.31 -0.04 1.64 1.30 1nzoA1 LEU 207 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 1nzoA1 LEU 207 HD23 0.15 0.02 -0.09 -0.04 0.89 0.92 1nzoA1 ASN 208 H -0.03 0.15 0.05 -0.55 8.53 8.15 1nzoA1 ASN 208 HA -0.02 0.29 0.89 -0.75 4.76 5.16 1nzoA1 ASN 208 HB2 -0.07 0.17 0.34 -0.04 2.88 3.28 1nzoA1 ASN 208 HB3 -0.04 -0.02 0.17 -0.04 2.79 2.86 1nzoA1 ASN 208 HD21 -0.09 -0.02 -0.00 -0.04 7.03 6.87 1nzoA1 ASN 208 HD22 -0.15 0.24 0.14 -0.04 7.74 7.93 1nzoA1 VAL 209 H 0.02 0.31 -0.18 -0.55 8.24 7.84 1nzoA1 VAL 209 HA 0.06 0.16 0.90 -0.75 4.13 4.49 1nzoA1 VAL 209 HB 0.04 0.16 -0.05 -0.04 2.12 2.23 1nzoA1 VAL 209 HG13 0.06 -0.03 -0.12 -0.04 0.97 0.84 1nzoA1 VAL 209 HG23 0.08 -0.05 -0.12 -0.04 0.95 0.81 1nzoA1 ASP 210 H 0.06 0.43 0.31 -0.55 8.40 8.66 1nzoA1 ASP 210 HA -0.02 0.25 0.89 -0.75 4.63 5.00 1nzoA1 ASP 210 HB2 -0.05 -0.03 0.13 -0.04 2.71 2.73 1nzoA1 ASP 210 HB3 -0.00 0.04 -0.14 -0.04 2.70 2.56 1nzoA1 GLY 211 H 0.06 0.28 0.21 -0.55 8.43 8.43 1nzoA1 GLY 211 HA2 0.05 0.19 0.32 -0.51 4.01 4.06 1nzoA1 GLY 211 HA3 0.07 0.06 0.40 -0.51 4.01 4.02 1nzoA1 ILE 212 H 0.06 0.45 0.42 -0.55 8.25 8.64 1nzoA1 ILE 212 HA -0.04 0.09 0.47 -0.75 4.18 3.94 1nzoA1 ILE 212 HB -0.01 0.03 0.07 -0.04 1.89 1.94 1nzoA1 ILE 212 HG12 0.16 0.04 -0.08 -0.04 1.49 1.56 1nzoA1 ILE 212 HG13 0.04 -0.06 -0.46 -0.04 1.21 0.69 1nzoA1 ILE 212 HG23 -0.37 0.01 -0.08 -0.04 0.93 0.45 1nzoA1 ILE 212 HD13 -0.06 0.02 -0.11 -0.04 0.88 0.68 1nzoA1 LYS 213 H 0.07 0.49 0.38 -0.55 8.42 8.80 1nzoA1 LYS 213 HA 0.14 0.21 0.84 -0.75 4.32 4.76 1nzoA1 LYS 213 HB2 0.14 0.13 -0.30 -0.04 1.87 1.80 1nzoA1 LYS 213 HB3 0.08 -0.12 0.01 -0.04 1.79 1.73 1nzoA1 LYS 213 HG2 0.10 -0.16 -0.29 -0.04 1.46 1.06 1nzoA1 LYS 213 HG3 0.10 0.12 -0.25 -0.04 1.46 1.39 1nzoA1 LYS 213 HD2 0.14 -0.11 -0.14 -0.04 1.69 1.53 1nzoA1 LYS 213 HD3 0.10 0.03 -0.09 -0.04 1.68 1.69 1nzoA1 LYS 213 HE2 0.13 -0.05 0.10 -0.04 2.99 3.14 1nzoA1 LYS 213 HE3 0.27 0.14 0.11 -0.04 2.99 3.47 1nzoA1 THR 214 H 0.11 0.26 0.15 -0.55 8.28 8.25 1nzoA1 THR 214 HA 0.10 0.25 1.20 -0.75 4.39 5.19 1nzoA1 THR 214 HB 0.09 -0.09 0.01 -0.04 4.32 4.29 1nzoA1 THR 214 HG23 0.10 0.02 -0.12 -0.04 1.22 1.18 1nzoA1 GLY 215 H 0.12 0.75 0.47 -0.55 8.43 9.22 1nzoA1 GLY 215 HA2 0.10 0.13 0.83 -0.51 4.01 4.56 1nzoA1 GLY 215 HA3 0.08 -0.09 0.29 -0.51 4.01 3.77 1nzoA1 HIS 216 H 0.10 0.23 0.24 -0.55 8.41 8.43 1nzoA1 HIS 216 HA -0.10 0.45 0.81 -0.75 4.63 5.04 1nzoA1 HIS 216 HB2 -0.16 0.03 -0.05 -0.04 3.26 3.04 1nzoA1 HIS 216 HB3 -0.05 -0.02 0.04 -0.04 3.20 3.13 1nzoA1 HIS 216 HD2 -2.07 -0.03 -0.34 -0.04 6.97 4.49 1nzoA1 HIS 216 HE1 -0.09 -0.06 -0.25 -0.04 7.75 7.30 1nzoA1 THR 217 H -0.63 0.61 0.26 -0.55 8.28 7.97 1nzoA1 THR 217 HA -0.13 0.23 0.67 -0.75 4.39 4.41 1nzoA1 THR 217 HB -0.14 -0.00 0.13 -0.04 4.32 4.26 1nzoA1 THR 217 HG23 -0.07 -0.03 0.13 -0.04 1.22 1.21 1nzoA1 ASP 218 H -0.07 0.23 0.18 -0.55 8.40 8.19 1nzoA1 ASP 218 HA -0.06 0.13 0.44 -0.75 4.63 4.39 1nzoA1 ASP 218 HB2 -0.01 -0.06 0.11 -0.04 2.71 2.71 1nzoA1 ASP 218 HB3 0.00 0.08 0.00 -0.04 2.70 2.74 1nzoA1 LYS 219 H -0.08 -0.07 -0.08 -0.55 8.42 7.63 1nzoA1 LYS 219 HA -0.04 0.17 0.62 -0.75 4.32 4.32 1nzoA1 LYS 219 HB2 -0.05 -0.15 0.13 -0.04 1.87 1.75 1nzoA1 LYS 219 HB3 -0.02 0.08 0.03 -0.04 1.79 1.83 1nzoA1 LYS 219 HG2 -0.03 -0.11 0.10 -0.04 1.46 1.38 1nzoA1 LYS 219 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 1nzoA1 LYS 219 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 1nzoA1 LYS 219 HD3 -0.02 0.07 0.05 -0.04 1.68 1.74 1nzoA1 LYS 219 HE2 -0.01 0.05 -0.00 -0.04 2.99 2.99 1nzoA1 LYS 219 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1nzoA1 ALA 220 H -0.15 -0.18 -0.16 -0.55 8.40 7.36 1nzoA1 ALA 220 HA -0.05 0.14 0.34 -0.75 4.34 4.01 1nzoA1 ALA 220 HB3 -0.07 -0.03 -0.04 -0.04 1.41 1.23 1nzoA1 GLY 221 H -0.36 1.05 0.10 -0.55 8.43 8.67 1nzoA1 GLY 221 HA2 -0.27 0.01 0.32 -0.51 4.01 3.57 1nzoA1 GLY 221 HA3 -0.05 0.13 0.57 -0.51 4.01 4.15 1nzoA1 TYR 222 H 0.23 0.57 0.22 -0.55 8.29 8.76 1nzoA1 TYR 222 HA 0.14 0.23 0.92 -0.75 4.56 5.09 1nzoA1 TYR 222 HB2 0.07 -0.11 0.08 -0.04 3.06 3.06 1nzoA1 TYR 222 HB3 0.07 0.05 0.05 -0.04 2.98 3.11 1nzoA1 TYR 222 HD2 0.12 0.15 -0.16 -0.04 7.15 7.21 1nzoA1 TYR 222 HE2 0.09 0.01 -0.19 -0.04 6.85 6.71 1nzoA1 ASN 223 H 0.15 0.77 0.51 -0.55 8.53 9.42 1nzoA1 ASN 223 HA 0.09 0.27 1.19 -0.75 4.76 5.56 1nzoA1 ASN 223 HB2 0.07 -0.07 0.11 -0.04 2.88 2.94 1nzoA1 ASN 223 HB3 0.07 -0.01 -0.04 -0.04 2.79 2.76 1nzoA1 ASN 223 HD21 0.03 0.30 -0.05 -0.04 7.03 7.26 1nzoA1 ASN 223 HD22 0.05 0.21 -0.14 -0.04 7.74 7.81 1nzoA1 LEU 224 H 0.08 0.60 0.35 -0.55 8.37 8.86 1nzoA1 LEU 224 HA 0.08 0.27 1.00 -0.75 4.35 4.95 1nzoA1 LEU 224 HB2 0.08 0.07 -0.05 -0.04 1.64 1.69 1nzoA1 LEU 224 HB3 0.06 -0.05 0.11 -0.04 1.64 1.72 1nzoA1 LEU 224 HG 0.06 -0.05 -0.39 -0.04 1.64 1.21 1nzoA1 LEU 224 HD13 0.07 0.04 -0.09 -0.04 0.93 0.92 1nzoA1 LEU 224 HD23 0.04 -0.01 0.00 -0.04 0.89 0.89 1nzoA1 VAL 225 H 0.07 0.67 0.36 -0.55 8.24 8.79 1nzoA1 VAL 225 HA 0.05 0.31 1.13 -0.75 4.13 4.86 1nzoA1 VAL 225 HB 0.04 -0.05 0.23 -0.04 2.12 2.30 1nzoA1 VAL 225 HG13 0.02 0.03 -0.08 -0.04 0.97 0.90 1nzoA1 VAL 225 HG23 0.05 -0.02 -0.08 -0.04 0.95 0.86 1nzoA1 ALA 226 H 0.04 0.62 0.31 -0.55 8.40 8.82 1nzoA1 ALA 226 HA 0.06 0.19 1.09 -0.75 4.34 4.93 1nzoA1 ALA 226 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.40 1nzoA1 SER 227 H 0.07 0.51 0.19 -0.55 8.46 8.68 1nzoA1 SER 227 HA 0.04 0.25 0.90 -0.75 4.49 4.93 1nzoA1 SER 227 HB2 -0.01 -0.03 -0.21 -0.04 3.95 3.65 1nzoA1 SER 227 HB3 0.07 -0.05 -0.09 -0.04 3.93 3.82 1nzoA1 ALA 228 H 0.11 0.48 0.34 -0.55 8.40 8.79 1nzoA1 ALA 228 HA 0.09 0.33 0.89 -0.75 4.34 4.91 1nzoA1 ALA 228 HB3 0.23 -0.04 -0.17 -0.04 1.41 1.40 1nzoA1 THR 229 H 0.03 0.47 0.29 -0.55 8.28 8.52 1nzoA1 THR 229 HA 0.18 0.28 1.08 -0.75 4.39 5.17 1nzoA1 THR 229 HB -0.01 0.07 -0.09 -0.04 4.32 4.25 1nzoA1 THR 229 HG23 0.01 -0.03 -0.21 -0.04 1.22 0.94 1nzoA1 GLU 230 H -0.07 0.27 0.19 -0.55 8.60 8.44 1nzoA1 GLU 230 HA -0.37 0.26 1.06 -0.75 4.29 4.48 1nzoA1 GLU 230 HB2 -1.30 -0.01 -0.02 -0.04 2.09 0.72 1nzoA1 GLU 230 HB3 -0.23 -0.10 0.12 -0.04 1.99 1.75 1nzoA1 GLU 230 HG2 -0.18 -0.03 -0.01 -0.04 2.34 2.07 1nzoA1 GLU 230 HG3 -0.31 0.05 0.15 -0.04 2.34 2.19 1nzoA1 GLY 231 H -0.03 -0.15 0.11 -0.55 8.43 7.81 1nzoA1 GLY 231 HA2 -0.04 0.31 0.76 -0.51 4.01 4.53 1nzoA1 GLY 231 HA3 -0.02 -0.04 0.48 -0.51 4.01 3.93 1nzoA1 GLN 232 H 0.02 0.14 0.21 -0.55 8.47 8.29 1nzoA1 GLN 232 HA 0.01 0.25 0.76 -0.75 4.36 4.63 1nzoA1 GLN 232 HB2 0.05 0.01 0.03 -0.04 2.15 2.19 1nzoA1 GLN 232 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 1nzoA1 GLN 232 HG2 0.03 0.05 0.01 -0.04 2.40 2.45 1nzoA1 GLN 232 HG3 0.02 0.05 -0.09 -0.04 2.39 2.32 1nzoA1 GLN 232 HE21 0.02 0.02 0.04 -0.04 6.97 7.00 1nzoA1 GLN 232 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 1nzoA1 MET 233 H 0.05 -0.19 0.07 -0.55 8.47 7.85 1nzoA1 MET 233 HA 0.08 0.12 0.62 -0.75 4.52 4.58 1nzoA1 MET 233 HB2 0.11 0.04 0.18 -0.04 2.15 2.43 1nzoA1 MET 233 HB3 0.19 -0.12 0.16 -0.04 2.03 2.22 1nzoA1 MET 233 HG2 0.24 0.04 -0.23 -0.04 2.63 2.64 1nzoA1 MET 233 HG3 0.11 -0.03 0.05 -0.04 2.56 2.66 1nzoA1 MET 233 HE3 0.02 0.02 -0.29 -0.04 2.10 1.81 1nzoA1 ARG 234 H 0.10 0.11 0.21 -0.55 8.46 8.33 1nzoA1 ARG 234 HA 0.19 0.36 1.15 -0.75 4.34 5.29 1nzoA1 ARG 234 HB2 -0.02 0.09 -0.21 -0.04 1.90 1.72 1nzoA1 ARG 234 HB3 0.05 -0.12 0.08 -0.04 1.80 1.76 1nzoA1 ARG 234 HG2 -0.05 -0.04 -0.33 -0.04 1.67 1.21 1nzoA1 ARG 234 HG3 -0.03 0.13 -0.07 -0.04 1.67 1.65 1nzoA1 ARG 234 HD2 -0.99 -0.04 -0.12 -0.04 3.22 2.03 1nzoA1 ARG 234 HD3 -0.46 -0.01 -0.15 -0.04 3.22 2.55 1nzoA1 LEU 235 H 0.12 0.54 0.34 -0.55 8.37 8.82 1nzoA1 LEU 235 HA -0.04 0.18 1.14 -0.75 4.35 4.87 1nzoA1 LEU 235 HB2 -0.26 -0.05 0.03 -0.04 1.64 1.33 1nzoA1 LEU 235 HB3 -0.16 0.03 -0.02 -0.04 1.64 1.45 1nzoA1 LEU 235 HG -0.68 -0.06 -0.27 -0.04 1.64 0.59 1nzoA1 LEU 235 HD13 -0.71 0.02 -0.18 -0.04 0.93 0.02 1nzoA1 LEU 235 HD23 -0.16 0.02 -0.21 -0.04 0.89 0.51 1nzoA1 ILE 236 H -0.01 0.74 0.37 -0.55 8.25 8.79 1nzoA1 ILE 236 HA 0.01 0.29 1.07 -0.75 4.18 4.79 1nzoA1 ILE 236 HB 0.01 -0.06 0.02 -0.04 1.89 1.83 1nzoA1 ILE 236 HG12 -0.04 0.06 -0.14 -0.04 1.49 1.33 1nzoA1 ILE 236 HG13 0.04 -0.11 -0.41 -0.04 1.21 0.68 1nzoA1 ILE 236 HG23 0.00 0.02 -0.12 -0.04 0.93 0.79 1nzoA1 ILE 236 HD13 0.06 0.00 -0.21 -0.04 0.88 0.69 1nzoA1 SER 237 H 0.03 0.67 0.34 -0.55 8.46 8.95 1nzoA1 SER 237 HA 0.04 0.28 1.17 -0.75 4.49 5.22 1nzoA1 SER 237 HB2 0.03 0.03 0.08 -0.04 3.95 4.05 1nzoA1 SER 237 HB3 0.03 -0.01 -0.02 -0.04 3.93 3.88 1nzoA1 ALA 238 H 0.07 0.59 0.36 -0.55 8.40 8.86 1nzoA1 ALA 238 HA 0.05 0.26 0.98 -0.75 4.34 4.88 1nzoA1 ALA 238 HB3 0.04 -0.02 0.05 -0.04 1.41 1.45 1nzoA1 VAL 239 H 0.07 0.73 0.30 -0.55 8.24 8.78 1nzoA1 VAL 239 HA 0.12 0.25 1.05 -0.75 4.13 4.81 1nzoA1 VAL 239 HB 0.05 -0.02 0.15 -0.04 2.12 2.26 1nzoA1 VAL 239 HG13 0.06 0.00 -0.18 -0.04 0.97 0.81 1nzoA1 VAL 239 HG23 0.03 -0.02 -0.21 -0.04 0.95 0.71 1nzoA1 MET 240 H 0.09 0.56 0.20 -0.55 8.47 8.77 1nzoA1 MET 240 HA 0.07 0.18 1.11 -0.75 4.52 5.12 1nzoA1 MET 240 HB2 0.04 -0.02 -0.03 -0.04 2.15 2.10 1nzoA1 MET 240 HB3 0.04 0.09 -0.07 -0.04 2.03 2.05 1nzoA1 MET 240 HG2 0.06 0.03 -0.23 -0.04 2.63 2.45 1nzoA1 MET 240 HG3 0.06 -0.09 -0.38 -0.04 2.56 2.10 1nzoA1 MET 240 HE3 0.05 0.01 -0.33 -0.04 2.10 1.78 1nzoA1 GLY 241 H 0.05 0.29 0.13 -0.55 8.43 8.35 1nzoA1 GLY 241 HA2 0.03 0.33 0.47 -0.51 4.01 4.33 1nzoA1 GLY 241 HA3 0.04 -0.03 0.66 -0.51 4.01 4.17 1nzoA1 GLY 242 H 0.13 0.81 0.12 -0.55 8.43 8.94 1nzoA1 GLY 242 HA2 0.10 0.06 0.58 -0.51 4.01 4.23 1nzoA1 GLY 242 HA3 0.16 0.01 0.29 -0.51 4.01 3.97 1nzoA1 ARG 243 H 0.09 0.45 0.32 -0.55 8.46 8.76 1nzoA1 ARG 243 HA 0.15 0.17 0.47 -0.75 4.34 4.38 1nzoA1 ARG 243 HB2 0.06 0.03 0.09 -0.04 1.90 2.04 1nzoA1 ARG 243 HB3 0.07 -0.04 0.00 -0.04 1.80 1.80 1nzoA1 ARG 243 HG2 0.06 0.01 0.01 -0.04 1.67 1.72 1nzoA1 ARG 243 HG3 0.07 0.09 -0.03 -0.04 1.67 1.76 1nzoA1 ARG 243 HD2 0.04 -0.05 -0.11 -0.04 3.22 3.06 1nzoA1 ARG 243 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 1nzoA1 THR 244 H 0.04 0.10 0.00 -0.55 8.28 7.88 1nzoA1 THR 244 HA 0.19 0.36 1.13 -0.75 4.39 5.31 1nzoA1 THR 244 HB 0.07 -0.01 0.12 -0.04 4.32 4.46 1nzoA1 THR 244 HG23 0.05 0.06 -0.16 -0.04 1.22 1.12 1nzoA1 PHE 245 H 0.17 0.22 0.17 -0.55 8.34 8.34 1nzoA1 PHE 245 HA -0.75 0.14 0.41 -0.75 4.62 3.66 1nzoA1 PHE 245 HB2 0.04 0.07 0.14 -0.04 3.15 3.35 1nzoA1 PHE 245 HB3 -0.05 -0.04 0.16 -0.04 3.06 3.09 1nzoA1 PHE 245 HD2 0.02 -0.01 -0.07 -0.04 7.28 7.19 1nzoA1 PHE 245 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.33 1nzoA1 PHE 245 HZ -0.03 0.04 -0.01 -0.04 7.32 7.28 1nzoA1 LYS 246 H 0.06 0.10 -0.04 -0.55 8.42 7.98 1nzoA1 LYS 246 HA -0.10 0.14 0.33 -0.75 4.32 3.93 1nzoA1 LYS 246 HB2 -0.01 0.04 -0.08 -0.04 1.87 1.78 1nzoA1 LYS 246 HB3 0.02 0.08 0.09 -0.04 1.79 1.94 1nzoA1 LYS 246 HG2 0.05 -0.11 0.08 -0.04 1.46 1.44 1nzoA1 LYS 246 HG3 0.05 0.09 0.03 -0.04 1.46 1.59 1nzoA1 LYS 246 HD2 0.13 0.10 0.03 -0.04 1.69 1.90 1nzoA1 LYS 246 HD3 0.34 -0.08 0.00 -0.04 1.68 1.91 1nzoA1 LYS 246 HE2 0.06 0.10 0.04 -0.04 2.99 3.15 1nzoA1 LYS 246 HE3 0.14 0.03 0.06 -0.04 2.99 3.18 1nzoA1 GLY 247 H -0.16 0.16 -0.47 -0.55 8.43 7.41 1nzoA1 GLY 247 HA2 -0.09 0.10 0.65 -0.51 4.01 4.16 1nzoA1 GLY 247 HA3 -0.09 0.06 0.26 -0.51 4.01 3.73 1nzoA1 ARG 248 H -0.38 0.42 -0.39 -0.55 8.46 7.56 1nzoA1 ARG 248 HA -0.29 0.05 0.35 -0.75 4.34 3.70 1nzoA1 ARG 248 HB2 -0.56 0.49 0.21 -0.04 1.90 2.00 1nzoA1 ARG 248 HB3 -0.27 -0.08 -0.05 -0.04 1.80 1.35 1nzoA1 ARG 248 HG2 -0.15 -0.03 -0.04 -0.04 1.67 1.42 1nzoA1 ARG 248 HG3 -0.31 -0.03 0.07 -0.04 1.67 1.35 1nzoA1 ARG 248 HD2 -0.25 -0.03 0.02 -0.04 3.22 2.93 1nzoA1 ARG 248 HD3 -1.20 0.14 0.13 -0.04 3.22 2.25 1nzoA1 GLU 249 H -0.14 0.03 -0.30 -0.55 8.60 7.64 1nzoA1 GLU 249 HA -0.02 0.20 0.84 -0.75 4.29 4.55 1nzoA1 GLU 249 HB2 -0.05 0.04 -0.03 -0.04 2.09 2.01 1nzoA1 GLU 249 HB3 0.00 0.01 -0.04 -0.04 1.99 1.92 1nzoA1 GLU 249 HG2 -0.00 -0.03 -0.10 -0.04 2.34 2.17 1nzoA1 GLU 249 HG3 -0.10 -0.04 -0.22 -0.04 2.34 1.95 1nzoA1 ALA 250 H -0.08 0.01 -0.08 -0.55 8.40 7.71 1nzoA1 ALA 250 HA -0.01 0.09 0.33 -0.75 4.34 3.99 1nzoA1 ALA 250 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1nzoA1 GLU 251 H -0.05 0.52 -0.07 -0.55 8.60 8.45 1nzoA1 GLU 251 HA -0.06 0.10 0.41 -0.75 4.29 3.99 1nzoA1 GLU 251 HB2 -0.04 0.10 0.00 -0.04 2.09 2.11 1nzoA1 GLU 251 HB3 -0.08 -0.01 -0.04 -0.04 1.99 1.83 1nzoA1 GLU 251 HG2 -0.05 -0.04 0.11 -0.04 2.34 2.32 1nzoA1 GLU 251 HG3 -0.03 0.07 0.00 -0.04 2.34 2.34 1nzoA1 SER 252 H -0.02 0.20 -0.33 -0.55 8.46 7.77 1nzoA1 SER 252 HA -0.03 0.05 0.31 -0.75 4.49 4.07 1nzoA1 SER 252 HB2 0.02 0.13 0.04 -0.04 3.95 4.09 1nzoA1 SER 252 HB3 0.03 -0.03 -0.08 -0.04 3.93 3.81 1nzoA1 LYS 253 H 0.01 0.43 -0.26 -0.55 8.42 8.05 1nzoA1 LYS 253 HA 0.06 -0.01 0.34 -0.75 4.32 3.95 1nzoA1 LYS 253 HB2 0.03 0.02 0.03 -0.04 1.87 1.91 1nzoA1 LYS 253 HB3 0.02 0.12 0.09 -0.04 1.79 1.98 1nzoA1 LYS 253 HG2 0.05 0.02 -0.19 -0.04 1.46 1.31 1nzoA1 LYS 253 HG3 0.06 -0.03 -0.01 -0.04 1.46 1.44 1nzoA1 LYS 253 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.60 1nzoA1 LYS 253 HD3 0.03 0.00 -0.06 -0.04 1.68 1.61 1nzoA1 LYS 253 HE2 0.04 0.04 -0.07 -0.04 2.99 2.96 1nzoA1 LYS 253 HE3 0.04 -0.04 -0.06 -0.04 2.99 2.89 1nzoA1 LYS 254 H -0.00 0.42 -0.35 -0.55 8.42 7.93 1nzoA1 LYS 254 HA 0.06 0.03 0.35 -0.75 4.32 4.01 1nzoA1 LYS 254 HB2 -0.06 0.20 0.13 -0.04 1.87 2.09 1nzoA1 LYS 254 HB3 -0.04 -0.02 -0.10 -0.04 1.79 1.59 1nzoA1 LYS 254 HG2 0.01 -0.04 0.01 -0.04 1.46 1.39 1nzoA1 LYS 254 HG3 -0.02 0.13 0.04 -0.04 1.46 1.57 1nzoA1 LYS 254 HD2 -0.08 0.06 0.01 -0.04 1.69 1.63 1nzoA1 LYS 254 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 1nzoA1 LYS 254 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1nzoA1 LYS 254 HE3 -0.03 -0.08 -0.09 -0.04 2.99 2.74 1nzoA1 LEU 255 H -0.03 0.34 -0.20 -0.55 8.37 7.94 1nzoA1 LEU 255 HA 0.03 0.07 0.39 -0.75 4.35 4.09 1nzoA1 LEU 255 HB2 -0.04 0.11 0.13 -0.04 1.64 1.80 1nzoA1 LEU 255 HB3 0.02 -0.03 -0.15 -0.04 1.64 1.44 1nzoA1 LEU 255 HG -0.34 0.03 -0.09 -0.04 1.64 1.21 1nzoA1 LEU 255 HD13 -0.21 -0.02 -0.14 -0.04 0.93 0.53 1nzoA1 LEU 255 HD23 -0.26 -0.00 -0.14 -0.04 0.89 0.45 1nzoA1 LEU 256 H 0.07 0.54 -0.12 -0.55 8.37 8.31 1nzoA1 LEU 256 HA -0.00 0.01 0.28 -0.75 4.35 3.88 1nzoA1 LEU 256 HB2 0.12 0.04 0.05 -0.04 1.64 1.82 1nzoA1 LEU 256 HB3 0.19 -0.01 -0.12 -0.04 1.64 1.65 1nzoA1 LEU 256 HG 0.05 0.16 -0.05 -0.04 1.64 1.76 1nzoA1 LEU 256 HD13 0.09 -0.02 -0.22 -0.04 0.93 0.74 1nzoA1 LEU 256 HD23 0.02 -0.02 -0.21 -0.04 0.89 0.65 1nzoA1 THR 257 H 0.16 0.52 -0.12 -0.55 8.28 8.29 1nzoA1 THR 257 HA 0.29 0.02 0.38 -0.75 4.39 4.34 1nzoA1 THR 257 HB 0.12 -0.01 0.04 -0.04 4.32 4.43 1nzoA1 THR 257 HG23 0.12 -0.04 0.02 -0.04 1.22 1.28 1nzoA1 TRP 258 H 0.35 0.51 -0.30 -0.55 7.97 7.99 1nzoA1 TRP 258 HA 0.17 0.00 0.46 -0.75 4.62 4.50 1nzoA1 TRP 258 HB2 0.13 0.01 0.12 -0.04 3.23 3.45 1nzoA1 TRP 258 HB3 0.11 0.12 0.17 -0.04 3.23 3.58 1nzoA1 TRP 258 HD1 0.35 -0.06 0.02 -0.04 7.22 7.50 1nzoA1 TRP 258 HE1 -0.25 0.18 -0.05 -0.04 10.20 10.03 1nzoA1 TRP 258 HE3 0.12 0.07 -0.13 -0.04 7.59 7.61 1nzoA1 TRP 258 HZ2 0.03 0.12 -0.37 -0.04 7.44 7.18 1nzoA1 TRP 258 HZ3 0.04 -0.09 -0.25 -0.04 7.13 6.78 1nzoA1 TRP 258 HH2 0.15 0.19 -0.05 -0.04 7.19 7.44 1nzoA1 GLY 259 H 0.32 0.52 -0.20 -0.55 8.43 8.53 1nzoA1 GLY 259 HA2 0.04 0.01 0.29 -0.51 4.01 3.84 1nzoA1 GLY 259 HA3 -0.01 0.00 0.24 -0.51 4.01 3.73 1nzoA1 PHE 260 H -0.01 0.49 -0.11 -0.55 8.34 8.15 1nzoA1 PHE 260 HA 0.02 0.07 0.51 -0.75 4.62 4.46 1nzoA1 PHE 260 HB2 0.00 0.07 0.07 -0.04 3.15 3.26 1nzoA1 PHE 260 HB3 -0.02 -0.02 -0.01 -0.04 3.06 2.97 1nzoA1 PHE 260 HD2 0.03 0.03 -0.13 -0.04 7.28 7.16 1nzoA1 PHE 260 HE2 0.02 -0.10 -0.27 -0.04 7.38 6.99 1nzoA1 PHE 260 HZ 0.01 0.14 -0.43 -0.04 7.32 7.00 1nzoA1 ARG 261 H -0.02 0.43 -0.26 -0.55 8.46 8.05 1nzoA1 ARG 261 HA -0.20 0.00 0.45 -0.75 4.34 3.83 1nzoA1 ARG 261 HB2 -0.20 -0.01 0.11 -0.04 1.90 1.77 1nzoA1 ARG 261 HB3 -0.57 0.07 0.18 -0.04 1.80 1.43 1nzoA1 ARG 261 HG2 -1.38 0.01 -0.13 -0.04 1.67 0.13 1nzoA1 ARG 261 HG3 -0.44 -0.03 0.07 -0.04 1.67 1.22 1nzoA1 ARG 261 HD2 -0.24 -0.05 -0.01 -0.04 3.22 2.89 1nzoA1 ARG 261 HD3 -0.17 -0.02 -0.00 -0.04 3.22 2.99 1nzoA1 PHE 262 H -0.34 0.48 -0.08 -0.55 8.34 7.85 1nzoA1 PHE 262 HA -0.41 0.20 0.88 -0.75 4.62 4.54 1nzoA1 PHE 262 HB2 -1.26 0.06 0.06 -0.04 3.15 1.97 1nzoA1 PHE 262 HB3 -1.09 -0.03 0.11 -0.04 3.06 2.01 1nzoA1 PHE 262 HD2 -0.79 0.12 0.03 -0.04 7.28 6.59 1nzoA1 PHE 262 HE2 0.06 -0.04 -0.01 -0.04 7.38 7.35 1nzoA1 PHE 262 HZ 0.05 -0.06 -0.02 -0.04 7.32 7.25 1nzoA1 PHE 263 H -0.05 0.47 -0.06 -0.55 8.34 8.15 1nzoA1 PHE 263 HA -0.05 0.14 1.07 -0.75 4.62 5.03 1nzoA1 PHE 263 HB2 -0.13 0.07 -0.00 -0.04 3.15 3.05 1nzoA1 PHE 263 HB3 -0.07 -0.05 -0.04 -0.04 3.06 2.86 1nzoA1 PHE 263 HD2 -0.23 0.05 -0.16 -0.04 7.28 6.90 1nzoA1 PHE 263 HE2 -0.83 -0.00 -0.09 -0.04 7.38 6.41 1nzoA1 PHE 263 HZ -0.15 0.05 -0.03 -0.04 7.32 7.15 1nzoA1 GLU 264 H 0.13 0.72 0.29 -0.55 8.60 9.19 1nzoA1 GLU 264 HA 0.10 0.12 0.73 -0.75 4.29 4.49 1nzoA1 GLU 264 HB2 0.05 -0.02 0.13 -0.04 2.09 2.21 1nzoA1 GLU 264 HB3 0.03 0.02 -0.12 -0.04 1.99 1.88 1nzoA1 GLU 264 HG2 0.04 0.11 -0.16 -0.04 2.34 2.28 1nzoA1 GLU 264 HG3 0.04 0.01 -0.40 -0.04 2.34 1.95 1nzoA1 THR 265 H 0.08 0.15 0.19 -0.55 8.28 8.15 1nzoA1 THR 265 HA 0.05 0.41 1.28 -0.75 4.39 5.38 1nzoA1 THR 265 HB 0.07 -0.09 0.13 -0.04 4.32 4.39 1nzoA1 THR 265 HG23 0.09 0.02 -0.15 -0.04 1.22 1.14 1nzoA1 VAL 266 H 0.04 0.57 0.34 -0.55 8.24 8.64 1nzoA1 VAL 266 HA 0.05 0.17 0.93 -0.75 4.13 4.53 1nzoA1 VAL 266 HB -0.00 0.01 0.02 -0.04 2.12 2.11 1nzoA1 VAL 266 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 1nzoA1 VAL 266 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.84 1nzoA1 ASN 267 H -0.01 0.18 0.00 -0.55 8.53 8.16 1nzoA1 ASN 267 HA -0.27 0.49 1.00 -0.75 4.76 5.22 1nzoA1 ASN 267 HB2 -0.08 -0.00 -0.06 -0.04 2.88 2.70 1nzoA1 ASN 267 HB3 -0.02 -0.05 0.14 -0.04 2.79 2.82 1nzoA1 ASN 267 HD21 -0.36 -0.11 -0.18 -0.04 7.03 6.34 1nzoA1 ASN 267 HD22 -0.55 0.66 0.10 -0.04 7.74 7.90 1nzoA1 PRO 268 HA 0.00 0.09 0.45 -0.51 4.44 4.47 1nzoA1 PRO 268 HB2 0.16 0.04 -0.09 -0.04 2.28 2.35 1nzoA1 PRO 268 HB3 0.01 0.02 -0.00 -0.04 2.02 2.00 1nzoA1 PRO 268 HG2 -0.30 0.03 -0.05 -0.04 2.03 1.66 1nzoA1 PRO 268 HG3 -0.57 0.02 -0.11 -0.04 2.03 1.33 1nzoA1 PRO 268 HD2 -0.25 0.35 -0.04 -0.04 3.68 3.70 1nzoA1 PRO 268 HD3 -0.16 -0.00 -0.35 -0.04 3.65 3.09 1nzoA1 LEU 269 H -0.13 0.22 -0.21 -0.55 8.37 7.71 1nzoA1 LEU 269 HA 0.01 0.14 0.70 -0.75 4.35 4.45 1nzoA1 LEU 269 HB2 0.10 0.10 -0.34 -0.04 1.64 1.46 1nzoA1 LEU 269 HB3 0.00 -0.08 -0.06 -0.04 1.64 1.46 1nzoA1 LEU 269 HG 0.00 0.02 -0.32 -0.04 1.64 1.30 1nzoA1 LEU 269 HD13 0.12 0.03 -0.04 -0.04 0.93 1.00 1nzoA1 LEU 269 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.63 1nzoA1 LYS 270 H -0.01 0.20 0.10 -0.55 8.42 8.16 1nzoA1 LYS 270 HA -0.08 0.10 1.06 -0.75 4.32 4.64 1nzoA1 LYS 270 HB2 -0.02 0.14 -0.01 -0.04 1.87 1.94 1nzoA1 LYS 270 HB3 -0.05 0.01 0.04 -0.04 1.79 1.75 1nzoA1 LYS 270 HG2 -0.02 -0.08 0.05 -0.04 1.46 1.37 1nzoA1 LYS 270 HG3 -0.01 0.04 0.00 -0.04 1.46 1.45 1nzoA1 LYS 270 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 1nzoA1 LYS 270 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1nzoA1 LYS 270 HE2 -0.06 -0.02 -0.13 -0.04 2.99 2.74 1nzoA1 LYS 270 HE3 -0.02 0.05 -0.08 -0.04 2.99 2.90 1nzoA1 VAL 271 H -0.03 0.06 0.00 -0.55 8.24 7.73 1nzoA1 VAL 271 HA -0.01 0.15 0.28 -0.75 4.13 3.79 1nzoA1 VAL 271 HB -0.01 -0.04 0.05 -0.04 2.12 2.09 1nzoA1 VAL 271 HG13 -0.00 0.02 -0.22 -0.04 0.97 0.72 1nzoA1 VAL 271 HG23 -0.01 -0.04 -0.36 -0.04 0.95 0.50 1nzoA1 GLY 272 H -0.00 0.23 0.17 -0.55 8.43 8.28 1nzoA1 GLY 272 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 1nzoA1 GLY 272 HA3 0.00 0.09 0.33 -0.51 4.01 3.93 1nzoA1 LYS 273 H 0.01 0.46 -0.43 -0.55 8.42 7.90 1nzoA1 LYS 273 HA 0.01 0.07 0.73 -0.75 4.32 4.38 1nzoA1 LYS 273 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 1nzoA1 LYS 273 HB3 0.02 0.16 0.12 -0.04 1.79 2.04 1nzoA1 LYS 273 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.38 1nzoA1 LYS 273 HG3 0.05 0.10 -0.44 -0.04 1.46 1.13 1nzoA1 LYS 273 HD2 0.01 -0.08 0.07 -0.04 1.69 1.64 1nzoA1 LYS 273 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1nzoA1 LYS 273 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 1nzoA1 LYS 273 HE3 0.02 0.17 0.00 -0.04 2.99 3.14 1nzoA1 GLU 274 H 0.01 0.11 0.11 -0.55 8.60 8.29 1nzoA1 GLU 274 HA 0.02 0.06 0.37 -0.75 4.29 3.98 1nzoA1 GLU 274 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 1nzoA1 GLU 274 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 1nzoA1 GLU 274 HG2 -0.05 0.01 -0.37 -0.04 2.34 1.88 1nzoA1 GLU 274 HG3 -0.03 0.01 0.09 -0.04 2.34 2.37 1nzoA1 PHE 275 H 0.10 0.75 0.53 -0.55 8.34 9.17 1nzoA1 PHE 275 HA -0.05 0.15 0.85 -0.75 4.62 4.82 1nzoA1 PHE 275 HB2 -0.06 -0.03 0.08 -0.04 3.15 3.11 1nzoA1 PHE 275 HB3 -0.14 0.02 0.07 -0.04 3.06 2.98 1nzoA1 PHE 275 HD2 -0.18 0.00 -0.15 -0.04 7.28 6.91 1nzoA1 PHE 275 HE2 0.01 -0.02 -0.19 -0.04 7.38 7.14 1nzoA1 PHE 275 HZ -0.08 -0.03 -0.31 -0.04 7.32 6.86 1nzoA1 ALA 276 H -0.05 0.40 0.30 -0.55 8.40 8.50 1nzoA1 ALA 276 HA -0.23 0.16 0.58 -0.75 4.34 4.09 1nzoA1 ALA 276 HB3 -0.54 0.02 -0.12 -0.04 1.41 0.73 1nzoA1 SER 277 H -0.06 0.30 0.17 -0.55 8.46 8.32 1nzoA1 SER 277 HA -0.05 0.30 0.94 -0.75 4.49 4.93 1nzoA1 SER 277 HB2 -0.05 -0.01 -0.13 -0.04 3.95 3.73 1nzoA1 SER 277 HB3 -0.04 -0.01 0.06 -0.04 3.93 3.90 1nzoA1 GLU 278 H -0.03 0.39 0.25 -0.55 8.60 8.67 1nzoA1 GLU 278 HA 0.01 0.19 0.78 -0.75 4.29 4.52 1nzoA1 GLU 278 HB2 0.03 -0.07 -0.04 -0.04 2.09 1.97 1nzoA1 GLU 278 HB3 0.05 0.11 0.04 -0.04 1.99 2.15 1nzoA1 GLU 278 HG2 0.08 -0.09 -0.55 -0.04 2.34 1.74 1nzoA1 GLU 278 HG3 0.14 -0.02 -0.15 -0.04 2.34 2.27 1nzoA1 PRO 279 HA -0.18 0.21 0.63 -0.51 4.44 4.58 1nzoA1 PRO 279 HB2 -0.22 -0.01 0.00 -0.04 2.28 2.01 1nzoA1 PRO 279 HB3 -0.30 0.05 0.14 -0.04 2.02 1.87 1nzoA1 PRO 279 HG2 0.01 0.03 0.11 -0.04 2.03 2.15 1nzoA1 PRO 279 HG3 -0.06 0.03 0.10 -0.04 2.03 2.06 1nzoA1 PRO 279 HD2 0.02 0.12 0.24 -0.04 3.68 4.02 1nzoA1 PRO 279 HD3 -0.01 0.14 0.21 -0.04 3.65 3.95 1nzoA1 VAL 280 H -0.33 0.62 0.29 -0.55 8.24 8.27 1nzoA1 VAL 280 HA -0.05 0.25 1.01 -0.75 4.13 4.58 1nzoA1 VAL 280 HB -0.11 0.03 -0.24 -0.04 2.12 1.77 1nzoA1 VAL 280 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 1nzoA1 VAL 280 HG23 -0.07 0.04 -0.48 -0.04 0.95 0.40 1nzoA1 TRP 281 H 0.21 0.65 0.36 -0.55 7.97 8.65 1nzoA1 TRP 281 HA -0.28 0.13 0.87 -0.75 4.62 4.59 1nzoA1 TRP 281 HB2 -0.44 0.03 0.11 -0.04 3.23 2.89 1nzoA1 TRP 281 HB3 -1.32 -0.02 0.06 -0.04 3.23 1.91 1nzoA1 TRP 281 HD1 0.11 0.10 -0.04 -0.04 7.22 7.35 1nzoA1 TRP 281 HE1 -0.00 0.02 -0.06 -0.04 10.20 10.11 1nzoA1 TRP 281 HE3 -0.38 -0.05 0.06 -0.04 7.59 7.18 1nzoA1 TRP 281 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.34 1nzoA1 TRP 281 HZ3 -0.12 -0.01 0.01 -0.04 7.13 6.98 1nzoA1 TRP 281 HH2 -0.06 -0.01 -0.00 -0.04 7.19 7.08 1nzoA1 PHE 282 H -0.15 0.16 0.19 -0.55 8.34 7.98 1nzoA1 PHE 282 HA 0.07 0.02 0.35 -0.75 4.62 4.31 1nzoA1 PHE 282 HB2 0.06 0.19 0.16 -0.04 3.15 3.52 1nzoA1 PHE 282 HB3 0.03 -0.05 0.19 -0.04 3.06 3.19 1nzoA1 PHE 282 HD2 -0.00 0.06 -0.06 -0.04 7.28 7.24 1nzoA1 PHE 282 HE2 -0.63 0.01 -0.04 -0.04 7.38 6.67 1nzoA1 PHE 282 HZ -0.28 0.00 -0.03 -0.04 7.32 6.96 1nzoA1 GLY 283 H 0.02 0.17 -0.34 -0.55 8.43 7.74 1nzoA1 GLY 283 HA2 0.08 0.21 0.89 -0.51 4.01 4.68 1nzoA1 GLY 283 HA3 0.04 0.06 0.19 -0.51 4.01 3.79 1nzoA1 ASP 284 H 0.03 0.50 0.03 -0.55 8.40 8.40 1nzoA1 ASP 284 HA 0.01 0.07 0.46 -0.75 4.63 4.42 1nzoA1 ASP 284 HB2 0.01 0.01 0.08 -0.04 2.71 2.76 1nzoA1 ASP 284 HB3 0.02 0.08 -0.13 -0.04 2.70 2.63 1nzoA1 SER 285 H -0.01 0.07 -0.27 -0.55 8.46 7.70 1nzoA1 SER 285 HA -0.03 0.18 0.69 -0.75 4.49 4.57 1nzoA1 SER 285 HB2 -0.03 0.09 -0.04 -0.04 3.95 3.93 1nzoA1 SER 285 HB3 -0.04 -0.08 0.12 -0.04 3.93 3.89 1nzoA1 ASP 286 H -0.07 0.13 0.11 -0.55 8.40 8.02 1nzoA1 ASP 286 HA -0.17 0.20 0.58 -0.75 4.63 4.48 1nzoA1 ASP 286 HB2 -0.10 -0.01 0.04 -0.04 2.71 2.59 1nzoA1 ASP 286 HB3 -0.17 0.00 0.12 -0.04 2.70 2.61 1nzoA1 ARG 287 H -0.08 0.09 -0.09 -0.55 8.46 7.83 1nzoA1 ARG 287 HA -0.10 0.23 0.88 -0.75 4.34 4.59 1nzoA1 ARG 287 HB2 -0.06 -0.06 -0.08 -0.04 1.90 1.66 1nzoA1 ARG 287 HB3 -0.06 0.05 -0.07 -0.04 1.80 1.69 1nzoA1 ARG 287 HG2 -0.11 0.07 -0.23 -0.04 1.67 1.37 1nzoA1 ARG 287 HG3 -0.10 -0.14 -0.56 -0.04 1.67 0.83 1nzoA1 ARG 287 HD2 -0.07 0.00 -0.13 -0.04 3.22 2.99 1nzoA1 ARG 287 HD3 -0.06 -0.02 -0.13 -0.04 3.22 2.98 1nzoA1 ALA 288 H -0.04 0.64 0.22 -0.55 8.40 8.68 1nzoA1 ALA 288 HA -0.02 0.16 0.85 -0.75 4.34 4.57 1nzoA1 ALA 288 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 1nzoA1 SER 289 H -0.02 0.17 0.15 -0.55 8.46 8.22 1nzoA1 SER 289 HA -0.03 0.20 0.85 -0.75 4.49 4.76 1nzoA1 SER 289 HB2 -0.02 0.03 0.05 -0.04 3.95 3.97 1nzoA1 SER 289 HB3 -0.01 -0.11 0.13 -0.04 3.93 3.89 1nzoA1 LEU 290 H -0.04 0.64 0.34 -0.55 8.37 8.76 1nzoA1 LEU 290 HA -0.02 0.29 0.99 -0.75 4.35 4.86 1nzoA1 LEU 290 HB2 -0.10 0.08 -0.09 -0.04 1.64 1.49 1nzoA1 LEU 290 HB3 -0.08 0.00 -0.19 -0.04 1.64 1.33 1nzoA1 LEU 290 HG -0.03 0.01 -0.34 -0.04 1.64 1.24 1nzoA1 LEU 290 HD13 -0.01 0.03 -0.53 -0.04 0.93 0.38 1nzoA1 LEU 290 HD23 -0.06 -0.00 -0.31 -0.04 0.89 0.47 1nzoA1 GLY 291 H -0.02 0.64 0.19 -0.55 8.43 8.70 1nzoA1 GLY 291 HA2 0.03 0.06 0.58 -0.51 4.01 4.17 1nzoA1 GLY 291 HA3 0.02 0.14 0.33 -0.51 4.01 3.98 1nzoA1 VAL 292 H -0.02 0.22 0.11 -0.55 8.24 8.00 1nzoA1 VAL 292 HA -0.03 0.25 0.88 -0.75 4.13 4.47 1nzoA1 VAL 292 HB -0.03 0.02 0.07 -0.04 2.12 2.15 1nzoA1 VAL 292 HG13 -0.07 0.06 -0.22 -0.04 0.97 0.70 1nzoA1 VAL 292 HG23 -0.03 -0.02 -0.29 -0.04 0.95 0.57 1nzoA1 ASP 293 H -0.01 0.23 0.10 -0.55 8.40 8.18 1nzoA1 ASP 293 HA -0.01 0.19 1.01 -0.75 4.63 5.07 1nzoA1 ASP 293 HB2 -0.00 0.02 0.17 -0.04 2.71 2.86 1nzoA1 ASP 293 HB3 -0.00 -0.01 0.02 -0.04 2.70 2.66 1nzoA1 LYS 294 H -0.02 0.20 -0.16 -0.55 8.42 7.90 1nzoA1 LYS 294 HA -0.00 0.10 0.70 -0.75 4.32 4.37 1nzoA1 LYS 294 HB2 -0.00 0.00 -0.19 -0.04 1.87 1.64 1nzoA1 LYS 294 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.77 1nzoA1 LYS 294 HG2 0.02 0.13 -0.01 -0.04 1.46 1.55 1nzoA1 LYS 294 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 1nzoA1 LYS 294 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.58 1nzoA1 LYS 294 HD3 0.00 0.06 0.00 -0.04 1.68 1.71 1nzoA1 LYS 294 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1nzoA1 LYS 294 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1nzoA1 ASP 295 H -0.01 0.12 0.11 -0.55 8.40 8.08 1nzoA1 ASP 295 HA -0.11 -0.00 0.53 -0.75 4.63 4.30 1nzoA1 ASP 295 HB2 -0.02 0.03 0.05 -0.04 2.71 2.73 1nzoA1 ASP 295 HB3 -0.34 0.10 -0.00 -0.04 2.70 2.42 1nzoA1 VAL 296 H -0.21 0.63 0.33 -0.55 8.24 8.44 1nzoA1 VAL 296 HA -0.13 0.16 0.74 -0.75 4.13 4.15 1nzoA1 VAL 296 HB -0.16 -0.12 0.18 -0.04 2.12 1.98 1nzoA1 VAL 296 HG13 -0.38 -0.00 -0.19 -0.04 0.97 0.35 1nzoA1 VAL 296 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 1nzoA1 TYR 297 H -0.01 0.31 0.19 -0.55 8.29 8.23 1nzoA1 TYR 297 HA -0.09 0.34 0.97 -0.75 4.56 5.03 1nzoA1 TYR 297 HB2 -0.08 0.14 -0.23 -0.04 3.06 2.85 1nzoA1 TYR 297 HB3 -0.06 -0.14 -0.16 -0.04 2.98 2.58 1nzoA1 TYR 297 HD2 -0.05 0.09 -0.17 -0.04 7.15 6.99 1nzoA1 TYR 297 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.68 1nzoA1 LEU 298 H -0.02 0.60 0.27 -0.55 8.37 8.68 1nzoA1 LEU 298 HA -0.06 0.20 0.94 -0.75 4.35 4.67 1nzoA1 LEU 298 HB2 -0.17 -0.02 0.01 -0.04 1.64 1.41 1nzoA1 LEU 298 HB3 -0.09 0.05 -0.19 -0.04 1.64 1.37 1nzoA1 LEU 298 HG -0.20 0.04 -0.08 -0.04 1.64 1.36 1nzoA1 LEU 298 HD13 -0.28 0.00 -0.28 -0.04 0.93 0.34 1nzoA1 LEU 298 HD23 -0.81 -0.00 -0.14 -0.04 0.89 -0.11 1nzoA1 THR 299 H -0.02 0.22 0.14 -0.55 8.28 8.07 1nzoA1 THR 299 HA 0.03 0.26 1.12 -0.75 4.39 5.04 1nzoA1 THR 299 HB -0.05 0.00 0.13 -0.04 4.32 4.36 1nzoA1 THR 299 HG23 -0.05 0.02 -0.18 -0.04 1.22 0.97 1nzoA1 ILE 300 H 0.08 0.61 0.30 -0.55 8.25 8.69 1nzoA1 ILE 300 HA 0.11 0.21 0.80 -0.75 4.18 4.55 1nzoA1 ILE 300 HB 0.05 0.07 0.02 -0.04 1.89 1.99 1nzoA1 ILE 300 HG12 0.05 0.02 -0.08 -0.04 1.49 1.44 1nzoA1 ILE 300 HG13 0.04 0.21 -0.35 -0.04 1.21 1.06 1nzoA1 ILE 300 HG23 0.01 -0.01 -0.37 -0.04 0.93 0.52 1nzoA1 ILE 300 HD13 0.02 -0.03 -0.21 -0.04 0.88 0.62 1nzoA1 PRO 301 HA -0.18 0.26 0.65 -0.51 4.44 4.66 1nzoA1 PRO 301 HB2 -0.03 -0.05 0.08 -0.04 2.28 2.24 1nzoA1 PRO 301 HB3 -0.10 0.16 0.16 -0.04 2.02 2.20 1nzoA1 PRO 301 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 1nzoA1 PRO 301 HG3 0.04 0.09 0.11 -0.04 2.03 2.23 1nzoA1 PRO 301 HD2 0.05 0.02 0.18 -0.04 3.68 3.89 1nzoA1 PRO 301 HD3 0.10 0.14 0.21 -0.04 3.65 4.05 1nzoA1 ARG 302 H -0.18 0.69 0.15 -0.55 8.46 8.58 1nzoA1 ARG 302 HA -0.02 -0.11 0.34 -0.75 4.34 3.79 1nzoA1 ARG 302 HB2 -0.07 0.08 -0.38 -0.04 1.90 1.48 1nzoA1 ARG 302 HB3 -0.13 0.12 -0.03 -0.04 1.80 1.72 1nzoA1 ARG 302 HG2 -0.06 -0.04 -0.24 -0.04 1.67 1.30 1nzoA1 ARG 302 HG3 -0.03 -0.18 -0.02 -0.04 1.67 1.40 1nzoA1 ARG 302 HD2 -0.10 0.17 0.02 -0.04 3.22 3.27 1nzoA1 ARG 302 HD3 -0.05 -0.13 -0.02 -0.04 3.22 2.99 1nzoA1 GLY 303 H -0.01 0.04 0.13 -0.55 8.43 8.04 1nzoA1 GLY 303 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 1nzoA1 GLY 303 HA3 -0.02 0.24 0.69 -0.51 4.01 4.41 1nzoA1 ARG 304 H -0.00 0.52 -0.21 -0.55 8.46 8.21 1nzoA1 ARG 304 HA 0.01 0.15 0.54 -0.75 4.34 4.29 1nzoA1 ARG 304 HB2 0.02 0.09 0.00 -0.04 1.90 1.97 1nzoA1 ARG 304 HB3 0.02 -0.09 0.10 -0.04 1.80 1.79 1nzoA1 ARG 304 HG2 -0.01 0.14 -0.16 -0.04 1.67 1.61 1nzoA1 ARG 304 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 1nzoA1 ARG 304 HD2 0.00 -0.06 -0.21 -0.04 3.22 2.91 1nzoA1 ARG 304 HD3 0.00 0.26 0.03 -0.04 3.22 3.47 1nzoA1 MET 305 H 0.01 0.09 -0.24 -0.55 8.47 7.78 1nzoA1 MET 305 HA 0.02 0.07 0.26 -0.75 4.52 4.11 1nzoA1 MET 305 HB2 0.02 -0.01 0.03 -0.04 2.15 2.14 1nzoA1 MET 305 HB3 0.02 0.01 -0.00 -0.04 2.03 2.02 1nzoA1 MET 305 HG2 0.03 0.06 -0.14 -0.04 2.63 2.53 1nzoA1 MET 305 HG3 0.02 -0.03 0.00 -0.04 2.56 2.51 1nzoA1 MET 305 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.04 1nzoA1 LYS 306 H 0.02 0.15 -0.38 -0.55 8.42 7.65 1nzoA1 LYS 306 HA 0.03 0.16 0.55 -0.75 4.32 4.30 1nzoA1 LYS 306 HB2 0.01 0.03 0.03 -0.04 1.87 1.90 1nzoA1 LYS 306 HB3 0.02 0.01 0.13 -0.04 1.79 1.91 1nzoA1 LYS 306 HG2 0.01 0.01 0.01 -0.04 1.46 1.44 1nzoA1 LYS 306 HG3 0.02 0.03 -0.03 -0.04 1.46 1.43 1nzoA1 LYS 306 HD2 0.02 -0.13 -0.17 -0.04 1.69 1.36 1nzoA1 LYS 306 HD3 0.01 0.09 -0.02 -0.04 1.68 1.72 1nzoA1 LYS 306 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1nzoA1 LYS 306 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1nzoA1 ASP 307 H 0.03 0.62 -0.27 -0.55 8.40 8.22 1nzoA1 ASP 307 HA 0.03 0.16 0.85 -0.75 4.63 4.91 1nzoA1 ASP 307 HB2 0.03 0.17 0.12 -0.04 2.71 2.98 1nzoA1 ASP 307 HB3 0.03 -0.13 0.14 -0.04 2.70 2.70 1nzoA1 LEU 308 H 0.05 0.19 -0.17 -0.55 8.37 7.89 1nzoA1 LEU 308 HA 0.08 0.17 0.57 -0.75 4.35 4.41 1nzoA1 LEU 308 HB2 0.06 -0.05 0.06 -0.04 1.64 1.66 1nzoA1 LEU 308 HB3 0.08 0.04 0.10 -0.04 1.64 1.81 1nzoA1 LEU 308 HG 0.20 0.09 -0.14 -0.04 1.64 1.76 1nzoA1 LEU 308 HD13 0.09 0.01 -0.12 -0.04 0.93 0.87 1nzoA1 LEU 308 HD23 0.06 -0.03 -0.10 -0.04 0.89 0.77 1nzoA1 LYS 309 H 0.10 0.64 0.43 -0.55 8.42 9.04 1nzoA1 LYS 309 HA 0.08 0.23 1.00 -0.75 4.32 4.88 1nzoA1 LYS 309 HB2 0.05 -0.11 0.03 -0.04 1.87 1.80 1nzoA1 LYS 309 HB3 0.05 0.01 0.06 -0.04 1.79 1.87 1nzoA1 LYS 309 HG2 0.04 0.14 -0.10 -0.04 1.46 1.50 1nzoA1 LYS 309 HG3 0.03 -0.09 -0.04 -0.04 1.46 1.32 1nzoA1 LYS 309 HD2 0.03 -0.05 0.00 -0.04 1.69 1.63 1nzoA1 LYS 309 HD3 0.05 0.25 -0.25 -0.04 1.68 1.68 1nzoA1 LYS 309 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 1nzoA1 LYS 309 HE3 0.03 0.09 -0.09 -0.04 2.99 2.98 1nzoA1 ALA 310 H 0.09 0.25 0.21 -0.55 8.40 8.40 1nzoA1 ALA 310 HA -0.09 0.35 1.12 -0.75 4.34 4.97 1nzoA1 ALA 310 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.35 1nzoA1 SER 311 H -0.05 0.66 0.37 -0.55 8.46 8.89 1nzoA1 SER 311 HA 0.17 0.13 0.60 -0.75 4.49 4.64 1nzoA1 SER 311 HB2 -0.02 -0.02 0.18 -0.04 3.95 4.05 1nzoA1 SER 311 HB3 0.01 0.05 -0.13 -0.04 3.93 3.82 1nzoA1 TYR 312 H -0.10 0.28 0.23 -0.55 8.29 8.15 1nzoA1 TYR 312 HA -0.01 0.16 0.83 -0.75 4.56 4.79 1nzoA1 TYR 312 HB2 0.06 0.07 0.05 -0.04 3.06 3.20 1nzoA1 TYR 312 HB3 0.23 0.03 -0.22 -0.04 2.98 2.98 1nzoA1 TYR 312 HD2 0.11 0.02 -0.27 -0.04 7.15 6.97 1nzoA1 TYR 312 HE2 -0.04 0.02 -0.11 -0.04 6.85 6.68 1nzoA1 VAL 313 H 0.12 0.51 0.37 -0.55 8.24 8.69 1nzoA1 VAL 313 HA -0.07 0.18 0.77 -0.75 4.13 4.26 1nzoA1 VAL 313 HB 0.00 0.06 0.05 -0.04 2.12 2.20 1nzoA1 VAL 313 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 1nzoA1 VAL 313 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.84 1nzoA1 LEU 314 H 0.02 0.22 0.14 -0.55 8.37 8.21 1nzoA1 LEU 314 HA 0.10 0.18 1.04 -0.75 4.35 4.92 1nzoA1 LEU 314 HB2 0.05 0.04 0.04 -0.04 1.64 1.73 1nzoA1 LEU 314 HB3 0.07 0.08 0.04 -0.04 1.64 1.79 1nzoA1 LEU 314 HG 0.16 -0.11 -0.23 -0.04 1.64 1.41 1nzoA1 LEU 314 HD13 0.12 0.01 -0.04 -0.04 0.93 0.98 1nzoA1 LEU 314 HD23 0.21 0.01 -0.17 -0.04 0.89 0.91 1nzoA1 ASN 315 H 0.04 0.62 0.24 -0.55 8.53 8.88 1nzoA1 ASN 315 HA 0.02 0.04 0.33 -0.75 4.76 4.40 1nzoA1 ASN 315 HB2 0.02 0.05 0.01 -0.04 2.88 2.93 1nzoA1 ASN 315 HB3 0.01 -0.01 -0.01 -0.04 2.79 2.74 1nzoA1 ASN 315 HD21 0.02 0.00 -0.14 -0.04 7.03 6.86 1nzoA1 ASN 315 HD22 0.01 0.07 -0.15 -0.04 7.74 7.63 1nzoA1 SER 316 H 0.02 0.16 -0.12 -0.55 8.46 7.98 1nzoA1 SER 316 HA -0.00 0.18 0.89 -0.75 4.49 4.80 1nzoA1 SER 316 HB2 -0.01 0.12 -0.04 -0.04 3.95 3.97 1nzoA1 SER 316 HB3 -0.04 -0.05 0.07 -0.04 3.93 3.87 1nzoA1 SER 317 H -0.01 0.12 0.13 -0.55 8.46 8.15 1nzoA1 SER 317 HA 0.02 0.07 0.41 -0.75 4.49 4.24 1nzoA1 SER 317 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 1nzoA1 SER 317 HB3 -0.01 -0.05 0.12 -0.04 3.93 3.95 1nzoA1 GLU 318 H -0.04 0.08 -0.09 -0.55 8.60 8.00 1nzoA1 GLU 318 HA 0.15 0.25 0.93 -0.75 4.29 4.88 1nzoA1 GLU 318 HB2 -0.09 -0.05 -0.05 -0.04 2.09 1.86 1nzoA1 GLU 318 HB3 0.34 0.06 -0.13 -0.04 1.99 2.22 1nzoA1 GLU 318 HG2 0.18 0.07 -0.09 -0.04 2.34 2.46 1nzoA1 GLU 318 HG3 0.04 -0.09 -0.28 -0.04 2.34 1.97 1nzoA1 LEU 319 H 0.22 0.27 0.13 -0.55 8.37 8.44 1nzoA1 LEU 319 HA 0.06 0.15 0.86 -0.75 4.35 4.67 1nzoA1 LEU 319 HB2 0.10 0.20 0.24 -0.04 1.64 2.14 1nzoA1 LEU 319 HB3 0.09 -0.03 -0.07 -0.04 1.64 1.59 1nzoA1 LEU 319 HG 0.07 0.03 -0.09 -0.04 1.64 1.60 1nzoA1 LEU 319 HD13 0.04 0.01 -0.13 -0.04 0.93 0.81 1nzoA1 LEU 319 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 1nzoA1 HIS 320 H 0.15 0.25 0.07 -0.55 8.41 8.33 1nzoA1 HIS 320 HA 0.32 0.11 1.05 -0.75 4.63 5.35 1nzoA1 HIS 320 HB2 0.19 -0.02 0.05 -0.04 3.26 3.44 1nzoA1 HIS 320 HB3 0.40 0.18 -0.10 -0.04 3.20 3.63 1nzoA1 HIS 320 HD2 0.35 0.13 -0.65 -0.04 6.97 6.75 1nzoA1 HIS 320 HE1 0.08 -0.02 -0.06 -0.04 7.75 7.71 1nzoA1 ALA 321 H 0.31 0.55 0.13 -0.55 8.40 8.84 1nzoA1 ALA 321 HA 0.13 -0.05 0.14 -0.75 4.34 3.81 1nzoA1 ALA 321 HB3 0.14 0.00 -0.23 -0.04 1.41 1.28 1nzoA1 PRO 322 HA 0.07 0.20 0.40 -0.51 4.44 4.60 1nzoA1 PRO 322 HB2 0.04 0.01 -0.06 -0.04 2.28 2.22 1nzoA1 PRO 322 HB3 0.04 -0.11 0.12 -0.04 2.02 2.03 1nzoA1 PRO 322 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 1nzoA1 PRO 322 HG3 0.03 -0.02 0.11 -0.04 2.03 2.10 1nzoA1 PRO 322 HD2 0.06 0.08 0.14 -0.04 3.68 3.92 1nzoA1 PRO 322 HD3 0.03 0.12 0.50 -0.04 3.65 4.26 1nzoA1 LEU 323 H 0.05 0.78 0.30 -0.55 8.37 8.95 1nzoA1 LEU 323 HA 0.05 0.19 0.88 -0.75 4.35 4.71 1nzoA1 LEU 323 HB2 0.04 -0.08 0.17 -0.04 1.64 1.73 1nzoA1 LEU 323 HB3 0.03 0.04 -0.04 -0.04 1.64 1.63 1nzoA1 LEU 323 HG 0.09 -0.04 -0.37 -0.04 1.64 1.28 1nzoA1 LEU 323 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.77 1nzoA1 LEU 323 HD23 0.07 0.05 -0.11 -0.04 0.89 0.85 1nzoA1 GLN 324 H 0.03 0.19 0.09 -0.55 8.47 8.23 1nzoA1 GLN 324 HA 0.02 0.07 0.68 -0.75 4.36 4.37 1nzoA1 GLN 324 HB2 0.02 0.01 0.05 -0.04 2.15 2.19 1nzoA1 GLN 324 HB3 0.01 0.09 0.04 -0.04 2.02 2.12 1nzoA1 GLN 324 HG2 0.02 -0.01 -0.06 -0.04 2.40 2.31 1nzoA1 GLN 324 HG3 0.02 -0.01 -0.16 -0.04 2.39 2.20 1nzoA1 GLN 324 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1nzoA1 GLN 324 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 1nzoA1 LYS 325 H 0.01 0.09 0.11 -0.55 8.42 8.08 1nzoA1 LYS 325 HA 0.01 0.08 0.22 -0.75 4.32 3.87 1nzoA1 LYS 325 HB2 0.01 -0.09 0.11 -0.04 1.87 1.85 1nzoA1 LYS 325 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 1nzoA1 LYS 325 HG2 0.00 0.04 -0.15 -0.04 1.46 1.32 1nzoA1 LYS 325 HG3 0.00 0.09 -0.10 -0.04 1.46 1.42 1nzoA1 LYS 325 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 1nzoA1 LYS 325 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1nzoA1 LYS 325 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1nzoA1 LYS 325 HE3 0.00 0.14 0.04 -0.04 2.99 3.13 1nzoA1 ASN 326 H 0.00 0.65 0.18 -0.55 8.53 8.82 1nzoA1 ASN 326 HA 0.00 0.00 0.20 -0.75 4.76 4.21 1nzoA1 ASN 326 HB2 0.00 0.14 -0.18 -0.04 2.88 2.80 1nzoA1 ASN 326 HB3 0.00 -0.04 0.11 -0.04 2.79 2.83 1nzoA1 ASN 326 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 1nzoA1 ASN 326 HD22 0.00 0.02 -0.06 -0.04 7.74 7.66 1nzoA1 GLN 327 H 0.01 0.39 -0.48 -0.55 8.47 7.85 1nzoA1 GLN 327 HA 0.01 0.05 0.51 -0.75 4.36 4.18 1nzoA1 GLN 327 HB2 0.02 -0.02 0.08 -0.04 2.15 2.19 1nzoA1 GLN 327 HB3 0.02 -0.07 0.07 -0.04 2.02 2.00 1nzoA1 GLN 327 HG2 0.02 0.11 -0.19 -0.04 2.40 2.30 1nzoA1 GLN 327 HG3 0.02 -0.00 0.07 -0.04 2.39 2.43 1nzoA1 GLN 327 HE21 0.04 0.10 0.05 -0.04 6.97 7.12 1nzoA1 GLN 327 HE22 0.03 0.05 -0.00 -0.04 7.69 7.72 1nzoA1 VAL 328 H 0.01 0.13 0.20 -0.55 8.24 8.03 1nzoA1 VAL 328 HA 0.01 0.17 0.66 -0.75 4.13 4.22 1nzoA1 VAL 328 HB 0.01 0.02 0.12 -0.04 2.12 2.22 1nzoA1 VAL 328 HG13 0.00 0.01 0.04 -0.04 0.97 0.99 1nzoA1 VAL 328 HG23 0.01 -0.01 0.04 -0.04 0.95 0.95 1nzoA1 VAL 329 H 0.01 0.66 0.39 -0.55 8.24 8.75 1nzoA1 VAL 329 HA 0.02 0.18 0.93 -0.75 4.13 4.51 1nzoA1 VAL 329 HB 0.04 -0.05 0.08 -0.04 2.12 2.14 1nzoA1 VAL 329 HG13 0.03 0.01 -0.26 -0.04 0.97 0.70 1nzoA1 VAL 329 HG23 0.02 0.01 -0.24 -0.04 0.95 0.70 1nzoA1 GLY 330 H 0.02 0.31 0.29 -0.55 8.43 8.51 1nzoA1 GLY 330 HA2 0.04 -0.01 0.35 -0.51 4.01 3.88 1nzoA1 GLY 330 HA3 0.08 0.25 0.68 -0.51 4.01 4.51 1nzoA1 THR 331 H 0.08 0.57 0.32 -0.55 8.28 8.70 1nzoA1 THR 331 HA 0.00 0.16 1.01 -0.75 4.39 4.80 1nzoA1 THR 331 HB 0.02 -0.06 0.01 -0.04 4.32 4.25 1nzoA1 THR 331 HG23 0.01 0.02 -0.21 -0.04 1.22 0.99 1nzoA1 ILE 332 H -0.06 0.82 0.29 -0.55 8.25 8.74 1nzoA1 ILE 332 HA -0.08 0.19 1.01 -0.75 4.18 4.55 1nzoA1 ILE 332 HB -0.25 -0.06 0.08 -0.04 1.89 1.62 1nzoA1 ILE 332 HG12 -0.37 -0.01 -0.13 -0.04 1.49 0.93 1nzoA1 ILE 332 HG13 -0.20 0.01 -0.19 -0.04 1.21 0.79 1nzoA1 ILE 332 HG23 -1.02 0.02 -0.18 -0.04 0.93 -0.29 1nzoA1 ILE 332 HD13 -0.65 -0.00 -0.16 -0.04 0.88 0.02 1nzoA1 ASN 333 H -0.11 0.66 0.26 -0.55 8.53 8.79 1nzoA1 ASN 333 HA -0.04 0.21 0.96 -0.75 4.76 5.13 1nzoA1 ASN 333 HB2 -0.03 -0.07 -0.00 -0.04 2.88 2.73 1nzoA1 ASN 333 HB3 -0.01 0.01 -0.11 -0.04 2.79 2.63 1nzoA1 ASN 333 HD21 -0.00 -0.00 -0.15 -0.04 7.03 6.84 1nzoA1 ASN 333 HD22 -0.01 -0.02 -0.18 -0.04 7.74 7.49 1nzoA1 PHE 334 H 0.15 0.66 0.33 -0.55 8.34 8.92 1nzoA1 PHE 334 HA 0.03 0.31 1.15 -0.75 4.62 5.36 1nzoA1 PHE 334 HB2 -0.00 -0.06 0.16 -0.04 3.15 3.20 1nzoA1 PHE 334 HB3 0.01 0.03 -0.01 -0.04 3.06 3.05 1nzoA1 PHE 334 HD2 -0.02 0.07 -0.17 -0.04 7.28 7.13 1nzoA1 PHE 334 HE2 -0.08 0.01 -0.17 -0.04 7.38 7.10 1nzoA1 PHE 334 HZ -0.20 -0.01 -0.16 -0.04 7.32 6.91 1nzoA1 GLN 335 H 0.13 0.89 0.36 -0.55 8.47 9.31 1nzoA1 GLN 335 HA 0.08 0.24 1.04 -0.75 4.36 4.96 1nzoA1 GLN 335 HB2 0.05 -0.04 -0.09 -0.04 2.15 2.03 1nzoA1 GLN 335 HB3 0.04 -0.05 -0.32 -0.04 2.02 1.65 1nzoA1 GLN 335 HG2 0.04 -0.02 -0.61 -0.04 2.40 1.77 1nzoA1 GLN 335 HG3 0.02 0.07 -0.35 -0.04 2.39 2.09 1nzoA1 GLN 335 HE21 0.01 0.05 -0.19 -0.04 6.97 6.80 1nzoA1 GLN 335 HE22 0.02 -0.05 -0.25 -0.04 7.69 7.37 1nzoA1 LEU 336 H 0.05 0.71 0.21 -0.55 8.37 8.79 1nzoA1 LEU 336 HA 0.05 0.17 0.71 -0.75 4.35 4.52 1nzoA1 LEU 336 HB2 0.06 -0.04 -0.14 -0.04 1.64 1.48 1nzoA1 LEU 336 HB3 0.04 0.05 0.08 -0.04 1.64 1.77 1nzoA1 LEU 336 HG 0.03 0.02 -0.04 -0.04 1.64 1.61 1nzoA1 LEU 336 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 1nzoA1 LEU 336 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 1nzoA1 ASP 337 H 0.03 0.22 0.09 -0.55 8.40 8.19 1nzoA1 ASP 337 HA 0.02 0.03 0.35 -0.75 4.63 4.27 1nzoA1 ASP 337 HB2 0.02 0.21 0.05 -0.04 2.71 2.95 1nzoA1 ASP 337 HB3 0.02 -0.01 0.18 -0.04 2.70 2.84 1nzoA1 GLY 338 H 0.02 0.08 -0.16 -0.55 8.43 7.83 1nzoA1 GLY 338 HA2 0.02 -0.02 0.22 -0.51 4.01 3.71 1nzoA1 GLY 338 HA3 0.02 0.05 0.24 -0.51 4.01 3.81 1nzoA1 LYS 339 H 0.03 0.39 -0.77 -0.55 8.42 7.51 1nzoA1 LYS 339 HA 0.02 0.13 0.96 -0.75 4.32 4.67 1nzoA1 LYS 339 HB2 0.02 0.04 -0.01 -0.04 1.87 1.88 1nzoA1 LYS 339 HB3 0.03 0.06 0.05 -0.04 1.79 1.89 1nzoA1 LYS 339 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 1nzoA1 LYS 339 HG3 0.03 0.20 -0.15 -0.04 1.46 1.50 1nzoA1 LYS 339 HD2 0.02 -0.07 0.13 -0.04 1.69 1.73 1nzoA1 LYS 339 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1nzoA1 LYS 339 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1nzoA1 LYS 339 HE3 0.02 0.06 0.02 -0.04 2.99 3.05 1nzoA1 THR 340 H 0.03 0.13 0.09 -0.55 8.28 7.97 1nzoA1 THR 340 HA 0.05 0.09 0.43 -0.75 4.39 4.21 1nzoA1 THR 340 HB 0.03 -0.02 0.10 -0.04 4.32 4.39 1nzoA1 THR 340 HG23 0.04 -0.00 -0.19 -0.04 1.22 1.04 1nzoA1 ILE 341 H 0.09 0.63 0.49 -0.55 8.25 8.90 1nzoA1 ILE 341 HA 0.05 0.21 1.05 -0.75 4.18 4.73 1nzoA1 ILE 341 HB 0.05 -0.01 0.07 -0.04 1.89 1.96 1nzoA1 ILE 341 HG12 0.09 -0.01 -0.03 -0.04 1.49 1.49 1nzoA1 ILE 341 HG13 0.09 -0.01 -0.02 -0.04 1.21 1.22 1nzoA1 ILE 341 HG23 0.05 0.03 -0.05 -0.04 0.93 0.91 1nzoA1 ILE 341 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 1nzoA1 GLU 342 H 0.13 0.34 0.30 -0.55 8.60 8.82 1nzoA1 GLU 342 HA 0.05 0.18 0.83 -0.75 4.29 4.60 1nzoA1 GLU 342 HB2 0.10 -0.08 0.03 -0.04 2.09 2.10 1nzoA1 GLU 342 HB3 0.04 0.08 0.03 -0.04 1.99 2.09 1nzoA1 GLU 342 HG2 0.02 -0.05 -0.47 -0.04 2.34 1.81 1nzoA1 GLU 342 HG3 -0.05 -0.08 -0.05 -0.04 2.34 2.12 1nzoA1 GLN 343 H 0.06 0.24 0.20 -0.55 8.47 8.42 1nzoA1 GLN 343 HA 0.09 0.35 0.97 -0.75 4.36 5.02 1nzoA1 GLN 343 HB2 0.03 -0.02 0.05 -0.04 2.15 2.18 1nzoA1 GLN 343 HB3 0.03 -0.00 0.01 -0.04 2.02 2.01 1nzoA1 GLN 343 HG2 0.03 0.05 -0.05 -0.04 2.40 2.39 1nzoA1 GLN 343 HG3 0.04 -0.04 -0.30 -0.04 2.39 2.05 1nzoA1 GLN 343 HE21 0.01 -0.01 -0.10 -0.04 6.97 6.83 1nzoA1 GLN 343 HE22 0.01 -0.01 -0.13 -0.04 7.69 7.52 1nzoA1 ARG 344 H 0.04 0.51 0.30 -0.55 8.46 8.77 1nzoA1 ARG 344 HA 0.03 0.18 0.65 -0.75 4.34 4.45 1nzoA1 ARG 344 HB2 0.10 -0.06 -0.00 -0.04 1.90 1.90 1nzoA1 ARG 344 HB3 0.02 0.06 0.10 -0.04 1.80 1.94 1nzoA1 ARG 344 HG2 0.14 -0.09 -0.48 -0.04 1.67 1.20 1nzoA1 ARG 344 HG3 0.05 -0.05 -0.08 -0.04 1.67 1.55 1nzoA1 ARG 344 HD2 0.00 -0.02 0.09 -0.04 3.22 3.25 1nzoA1 ARG 344 HD3 0.02 0.21 0.22 -0.04 3.22 3.63 1nzoA1 PRO 345 HA -0.00 0.13 0.64 -0.51 4.44 4.70 1nzoA1 PRO 345 HB2 -0.01 -0.04 0.09 -0.04 2.28 2.28 1nzoA1 PRO 345 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 1nzoA1 PRO 345 HG2 -0.00 0.06 0.10 -0.04 2.03 2.14 1nzoA1 PRO 345 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1nzoA1 PRO 345 HD2 -0.00 0.09 0.23 -0.04 3.68 3.95 1nzoA1 PRO 345 HD3 0.01 0.19 0.23 -0.04 3.65 4.03 1nzoA1 LEU 346 H -0.01 0.52 0.15 -0.55 8.37 8.49 1nzoA1 LEU 346 HA -0.06 0.32 0.81 -0.75 4.35 4.67 1nzoA1 LEU 346 HB2 -0.03 -0.01 -0.24 -0.04 1.64 1.31 1nzoA1 LEU 346 HB3 0.01 -0.20 -0.21 -0.04 1.64 1.20 1nzoA1 LEU 346 HG -0.04 -0.01 -0.40 -0.04 1.64 1.15 1nzoA1 LEU 346 HD13 -0.09 0.06 -0.15 -0.04 0.93 0.71 1nzoA1 LEU 346 HD23 -0.07 0.00 -0.24 -0.04 0.89 0.54 1nzoA1 VAL 347 H -0.03 0.79 0.24 -0.55 8.24 8.70 1nzoA1 VAL 347 HA -0.00 0.27 1.06 -0.75 4.13 4.70 1nzoA1 VAL 347 HB -0.00 -0.02 -0.33 -0.04 2.12 1.73 1nzoA1 VAL 347 HG13 -0.01 0.01 -0.39 -0.04 0.97 0.54 1nzoA1 VAL 347 HG23 -0.01 0.01 -0.59 -0.04 0.95 0.32 1nzoA1 VAL 348 H 0.00 0.49 0.11 -0.55 8.24 8.29 1nzoA1 VAL 348 HA -0.00 0.16 0.59 -0.75 4.13 4.12 1nzoA1 VAL 348 HB 0.01 0.05 0.09 -0.04 2.12 2.22 1nzoA1 VAL 348 HG13 0.01 -0.07 -0.30 -0.04 0.97 0.57 1nzoA1 VAL 348 HG23 0.02 0.02 -0.09 -0.04 0.95 0.85 1nzoA1 LEU 349 H -0.01 0.88 0.34 -0.55 8.37 9.04 1nzoA1 LEU 349 HA -0.00 0.06 0.37 -0.75 4.35 4.02 1nzoA1 LEU 349 HB2 -0.00 0.01 -0.07 -0.04 1.64 1.54 1nzoA1 LEU 349 HB3 -0.00 0.02 -0.06 -0.04 1.64 1.56 1nzoA1 LEU 349 HG -0.00 -0.01 -0.31 -0.04 1.64 1.28 1nzoA1 LEU 349 HD13 0.01 0.06 -0.58 -0.04 0.93 0.38 1nzoA1 LEU 349 HD23 -0.00 -0.05 -0.16 -0.04 0.89 0.64 1nzoA1 GLN 350 H -0.00 0.22 -0.05 -0.55 8.47 8.10 1nzoA1 GLN 350 HA 0.00 0.10 0.73 -0.75 4.36 4.44 1nzoA1 GLN 350 HB2 -0.00 -0.07 0.07 -0.04 2.15 2.10 1nzoA1 GLN 350 HB3 -0.00 0.09 0.01 -0.04 2.02 2.08 1nzoA1 GLN 350 HG2 -0.00 0.05 -0.00 -0.04 2.40 2.41 1nzoA1 GLN 350 HG3 -0.00 -0.04 -0.45 -0.04 2.39 1.85 1nzoA1 GLN 350 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1nzoA1 GLN 350 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 1nzoA1 GLU 351 H 0.01 0.09 0.07 -0.55 8.60 8.21 1nzoA1 GLU 351 HA 0.01 0.09 0.15 -0.75 4.29 3.79 1nzoA1 GLU 351 HB2 0.01 0.03 0.21 -0.04 2.09 2.30 1nzoA1 GLU 351 HB3 0.01 -0.09 0.17 -0.04 1.99 2.03 1nzoA1 GLU 351 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 1nzoA1 GLU 351 HG3 0.01 0.04 -0.25 -0.04 2.34 2.10 1nzoA1 ILE 352 H 0.02 0.71 0.28 -0.55 8.25 8.71 1nzoA1 ILE 352 HA 0.01 0.24 1.02 -0.75 4.18 4.69 1nzoA1 ILE 352 HB 0.04 -0.15 0.19 -0.04 1.89 1.93 1nzoA1 ILE 352 HG12 0.01 0.06 -0.11 -0.04 1.49 1.41 1nzoA1 ILE 352 HG13 0.01 -0.05 -0.08 -0.04 1.21 1.04 1nzoA1 ILE 352 HG23 0.01 0.05 -0.04 -0.04 0.93 0.91 1nzoA1 ILE 352 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.78 1nzoA1 PRO 353 HA 0.03 0.03 0.52 -0.51 4.44 4.52 1nzoA1 PRO 353 HB2 0.02 0.18 -0.03 -0.04 2.28 2.41 1nzoA1 PRO 353 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1nzoA1 PRO 353 HG2 0.01 0.07 0.02 -0.04 2.03 2.09 1nzoA1 PRO 353 HG3 0.01 0.02 -0.02 -0.04 2.03 2.01 1nzoA1 PRO 353 HD2 0.01 0.04 0.14 -0.04 3.68 3.84 1nzoA1 PRO 353 HD3 0.01 0.36 -0.13 -0.04 3.65 3.86 1nzoA1 GLU 354 H 0.04 0.08 0.15 -0.55 8.60 8.33 1nzoA1 GLU 354 HA 0.09 0.27 0.62 -0.75 4.29 4.52 1nzoA1 GLU 354 HB2 0.03 -0.05 0.07 -0.04 2.09 2.10 1nzoA1 GLU 354 HB3 0.05 0.03 0.05 -0.04 1.99 2.07 1nzoA1 GLU 354 HG2 0.06 0.08 -0.18 -0.04 2.34 2.25 1nzoA1 GLU 354 HG3 0.03 -0.07 0.06 -0.04 2.34 2.32 1nzoA1 GLY 355 H 0.08 0.50 -0.01 -0.55 8.43 8.46 1nzoA1 GLY 355 HA2 0.03 0.03 -0.11 -0.51 4.01 3.46 1nzoA1 GLY 355 HA3 0.05 0.08 -0.05 -0.51 4.01 3.57