============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 2 0.900 -0.315 0.217 5.346 -99.200 -91.000 TYR 19 0.840 13.830 3.614 1.666 -99.200 -91.000 HIS 22 0.900 8.794 8.080 6.352 -99.200 -91.000 HIS 29 0.900 4.229 9.885 7.797 -99.200 -91.000 PHE 32 1.000 5.228 2.919 17.424 -99.200 -91.000 TRP 35 1.040 10.172 8.676 25.261 -99.200 -91.000 TRP6 35 1.020 12.059 9.934 25.928 -99.200 -91.000 PHE 37 1.000 11.539 4.946 31.457 -99.200 -91.000 TRP 55 1.040 16.614 13.276 12.034 -99.200 -91.000 TRP6 55 1.020 14.554 13.636 10.942 -99.200 -91.000 TRP 59 1.040 23.719 8.329 20.227 -99.200 -91.000 TRP6 59 1.020 23.572 6.231 21.316 -99.200 -91.000 HIS 66 0.900 6.552 5.397 10.041 -99.200 -91.000 TYR 83 0.840 11.437 -5.480 11.677 -99.200 -91.000 TYR 96 0.840 3.664 15.790 23.773 -99.200 -91.000 PHE 99 1.000 6.015 15.006 19.174 -99.200 -91.000 TYR 101 0.840 8.304 14.649 14.426 -99.200 -91.000 PHE 118 1.000 1.097 5.160 22.790 -99.200 -91.000 TYR 136 0.840 21.819 -2.052 23.583 -99.200 -91.000 TRP 138 1.040 19.746 -1.378 28.765 -99.200 -91.000 TRP6 138 1.020 17.391 -1.219 28.929 -99.200 -91.000 HIS 146 0.900 20.208 17.169 34.694 -99.200 -91.000 TRP 153 1.040 23.849 20.801 19.931 -99.200 -91.000 TRP6 153 1.020 25.744 19.408 20.095 -99.200 -91.000 PHE 155 1.000 20.835 13.318 23.395 -99.200 -91.000 TRP 158 1.040 12.021 11.149 17.180 -99.200 -91.000 TRP6 158 1.020 13.296 10.976 15.195 -99.200 -91.000 PHE 175 1.000 6.503 3.857 32.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nfzA1 GLU 4 HA -0.17 -0.05 0.25 -0.75 4.29 3.57 1nfzA1 GLU 4 HB2 -0.10 0.02 0.08 -0.04 2.09 2.04 1nfzA1 GLU 4 HB3 -0.05 -0.08 0.07 -0.04 1.99 1.88 1nfzA1 GLU 4 HG2 -0.08 -0.04 -0.16 -0.04 2.34 2.03 1nfzA1 GLU 4 HG3 -0.16 0.01 0.09 -0.04 2.34 2.24 1nfzA1 HIS 5 H -0.50 0.17 0.16 -0.55 8.41 7.69 1nfzA1 HIS 5 HA -0.06 0.07 1.08 -0.75 4.63 4.97 1nfzA1 HIS 5 HB2 -0.04 0.07 0.16 -0.04 3.26 3.41 1nfzA1 HIS 5 HB3 -0.03 -0.02 -0.18 -0.04 3.20 2.93 1nfzA1 HIS 5 HD2 0.00 0.07 -0.40 -0.04 6.97 6.60 1nfzA1 HIS 5 HE1 -0.00 0.06 0.01 -0.04 7.75 7.77 1nfzA1 VAL 6 H 0.02 0.52 0.31 -0.55 8.24 8.53 1nfzA1 VAL 6 HA 0.07 0.28 0.82 -0.75 4.13 4.54 1nfzA1 VAL 6 HB -0.15 0.06 0.10 -0.04 2.12 2.09 1nfzA1 VAL 6 HG13 -0.55 0.00 -0.10 -0.04 0.97 0.28 1nfzA1 VAL 6 HG23 -0.34 0.01 -0.18 -0.04 0.95 0.39 1nfzA1 ILE 7 H 0.15 0.26 0.21 -0.55 8.25 8.32 1nfzA1 ILE 7 HA 0.03 0.20 1.04 -0.75 4.18 4.70 1nfzA1 ILE 7 HB 0.11 -0.03 0.21 -0.04 1.89 2.14 1nfzA1 ILE 7 HG12 0.10 -0.05 -0.11 -0.04 1.49 1.39 1nfzA1 ILE 7 HG13 0.22 0.07 -0.13 -0.04 1.21 1.33 1nfzA1 ILE 7 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 1nfzA1 ILE 7 HD13 0.11 -0.03 -0.36 -0.04 0.88 0.56 1nfzA1 LEU 8 H -0.00 0.54 0.35 -0.55 8.37 8.71 1nfzA1 LEU 8 HA 0.05 0.32 0.68 -0.75 4.35 4.64 1nfzA1 LEU 8 HB2 -0.02 -0.10 0.01 -0.04 1.64 1.49 1nfzA1 LEU 8 HB3 -0.00 0.03 -0.06 -0.04 1.64 1.57 1nfzA1 LEU 8 HG -0.04 -0.06 -0.17 -0.04 1.64 1.34 1nfzA1 LEU 8 HD13 -0.04 -0.02 -0.20 -0.04 0.93 0.64 1nfzA1 LEU 8 HD23 -0.01 0.06 -0.12 -0.04 0.89 0.77 1nfzA1 LEU 9 H 0.02 0.56 0.20 -0.55 8.37 8.60 1nfzA1 LEU 9 HA 0.01 0.23 0.81 -0.75 4.35 4.64 1nfzA1 LEU 9 HB2 -0.01 -0.01 -0.14 -0.04 1.64 1.44 1nfzA1 LEU 9 HB3 -0.00 -0.03 -0.21 -0.04 1.64 1.36 1nfzA1 LEU 9 HG 0.04 0.05 -0.36 -0.04 1.64 1.33 1nfzA1 LEU 9 HD13 -0.00 -0.00 -0.18 -0.04 0.93 0.71 1nfzA1 LEU 9 HD23 0.02 0.06 -0.38 -0.04 0.89 0.55 1nfzA1 ASN 10 H -0.00 0.41 0.12 -0.55 8.53 8.51 1nfzA1 ASN 10 HA -0.01 0.22 0.72 -0.75 4.76 4.95 1nfzA1 ASN 10 HB2 -0.01 -0.12 0.22 -0.04 2.88 2.94 1nfzA1 ASN 10 HB3 -0.00 0.11 0.08 -0.04 2.79 2.93 1nfzA1 ASN 10 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 1nfzA1 ASN 10 HD22 -0.00 0.07 0.00 -0.04 7.74 7.77 1nfzA1 ALA 11 H -0.01 0.16 0.16 -0.55 8.40 8.17 1nfzA1 ALA 11 HA -0.01 0.17 0.43 -0.75 4.34 4.18 1nfzA1 ALA 11 HB3 -0.01 0.02 0.09 -0.04 1.41 1.48 1nfzA1 GLN 12 H -0.00 0.03 -0.15 -0.55 8.47 7.80 1nfzA1 GLN 12 HA -0.00 0.23 0.76 -0.75 4.36 4.60 1nfzA1 GLN 12 HB2 0.00 -0.06 0.03 -0.04 2.15 2.08 1nfzA1 GLN 12 HB3 0.00 0.06 0.14 -0.04 2.02 2.18 1nfzA1 GLN 12 HG2 0.00 0.02 0.01 -0.04 2.40 2.40 1nfzA1 GLN 12 HG3 0.00 0.07 -0.01 -0.04 2.39 2.40 1nfzA1 GLN 12 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1nfzA1 GLN 12 HE22 -0.00 0.07 -0.08 -0.04 7.69 7.64 1nfzA1 GLY 13 H -0.00 0.34 -0.71 -0.55 8.43 7.51 1nfzA1 GLY 13 HA2 -0.00 0.12 0.16 -0.51 4.01 3.77 1nfzA1 GLY 13 HA3 0.00 0.07 0.23 -0.51 4.01 3.80 1nfzA1 VAL 14 H 0.00 -0.11 -0.34 -0.55 8.24 7.25 1nfzA1 VAL 14 HA 0.01 0.21 0.66 -0.75 4.13 4.26 1nfzA1 VAL 14 HB 0.00 -0.14 -0.01 -0.04 2.12 1.93 1nfzA1 VAL 14 HG13 0.00 0.08 -0.08 -0.04 0.97 0.93 1nfzA1 VAL 14 HG23 0.00 0.00 -0.14 -0.04 0.95 0.78 1nfzA1 PRO 15 HA 0.01 0.37 0.64 -0.51 4.44 4.95 1nfzA1 PRO 15 HB2 0.00 -0.02 0.07 -0.04 2.28 2.29 1nfzA1 PRO 15 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1nfzA1 PRO 15 HG2 0.02 -0.01 0.09 -0.04 2.03 2.08 1nfzA1 PRO 15 HG3 0.03 0.08 0.05 -0.04 2.03 2.15 1nfzA1 PRO 15 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 1nfzA1 PRO 15 HD3 0.02 0.25 0.28 -0.04 3.65 4.16 1nfzA1 THR 16 H -0.00 0.50 0.33 -0.55 8.28 8.56 1nfzA1 THR 16 HA -0.01 0.16 0.85 -0.75 4.39 4.64 1nfzA1 THR 16 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 1nfzA1 THR 16 HG23 -0.00 0.04 -0.14 -0.04 1.22 1.08 1nfzA1 GLY 17 H -0.02 0.24 0.29 -0.55 8.43 8.39 1nfzA1 GLY 17 HA2 -0.05 0.05 0.36 -0.51 4.01 3.86 1nfzA1 GLY 17 HA3 -0.04 0.13 0.50 -0.51 4.01 4.09 1nfzA1 THR 18 H -0.08 0.25 0.24 -0.55 8.28 8.14 1nfzA1 THR 18 HA -0.08 0.28 1.16 -0.75 4.39 5.01 1nfzA1 THR 18 HB -0.23 0.05 0.10 -0.04 4.32 4.20 1nfzA1 THR 18 HG23 -0.43 -0.02 -0.15 -0.04 1.22 0.58 1nfzA1 LEU 19 H -0.05 0.45 0.33 -0.55 8.37 8.55 1nfzA1 LEU 19 HA -0.05 0.14 0.75 -0.75 4.35 4.44 1nfzA1 LEU 19 HB2 -0.13 -0.01 -0.03 -0.04 1.64 1.43 1nfzA1 LEU 19 HB3 -0.08 0.04 -0.01 -0.04 1.64 1.55 1nfzA1 LEU 19 HG -0.07 -0.09 -0.35 -0.04 1.64 1.09 1nfzA1 LEU 19 HD13 -0.11 0.02 -0.06 -0.04 0.93 0.74 1nfzA1 LEU 19 HD23 -0.05 0.04 0.02 -0.04 0.89 0.86 1nfzA1 GLU 20 H -0.02 0.12 0.11 -0.55 8.60 8.27 1nfzA1 GLU 20 HA 0.03 0.25 0.61 -0.75 4.29 4.43 1nfzA1 GLU 20 HB2 0.01 0.04 0.16 -0.04 2.09 2.26 1nfzA1 GLU 20 HB3 0.01 -0.09 0.11 -0.04 1.99 1.98 1nfzA1 GLU 20 HG2 0.02 0.27 0.22 -0.04 2.34 2.81 1nfzA1 GLU 20 HG3 0.02 0.04 0.08 -0.04 2.34 2.43 1nfzA1 LYS 21 H 0.00 0.58 0.25 -0.55 8.42 8.69 1nfzA1 LYS 21 HA -0.13 0.07 0.10 -0.75 4.32 3.59 1nfzA1 LYS 21 HB2 -0.07 0.06 -0.19 -0.04 1.87 1.63 1nfzA1 LYS 21 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 1nfzA1 LYS 21 HG2 -0.04 -0.02 -0.24 -0.04 1.46 1.12 1nfzA1 LYS 21 HG3 -0.31 0.01 -0.10 -0.04 1.46 1.02 1nfzA1 LYS 21 HD2 0.05 -0.02 -0.06 -0.04 1.69 1.62 1nfzA1 LYS 21 HD3 -0.03 0.06 -0.06 -0.04 1.68 1.61 1nfzA1 LYS 21 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1nfzA1 LYS 21 HE3 0.04 -0.02 -0.07 -0.04 2.99 2.90 1nfzA1 TYR 22 H 0.14 0.12 -0.05 -0.55 8.29 7.94 1nfzA1 TYR 22 HA 0.04 0.09 0.36 -0.75 4.56 4.30 1nfzA1 TYR 22 HB2 -0.00 -0.01 0.12 -0.04 3.06 3.13 1nfzA1 TYR 22 HB3 -0.00 -0.02 0.04 -0.04 2.98 2.96 1nfzA1 TYR 22 HD2 0.01 -0.02 -0.09 -0.04 7.15 7.00 1nfzA1 TYR 22 HE2 0.01 0.03 0.01 -0.04 6.85 6.86 1nfzA1 ALA 23 H 0.10 0.02 -0.30 -0.55 8.40 7.68 1nfzA1 ALA 23 HA 0.07 0.09 0.34 -0.75 4.34 4.09 1nfzA1 ALA 23 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1nfzA1 ALA 24 H -0.09 0.35 -0.63 -0.55 8.40 7.48 1nfzA1 ALA 24 HA -0.17 0.01 0.44 -0.75 4.34 3.86 1nfzA1 ALA 24 HB3 -0.43 0.02 -0.04 -0.04 1.41 0.91 1nfzA1 HIS 25 H -0.09 0.40 -0.20 -0.55 8.41 7.98 1nfzA1 HIS 25 HA -0.05 0.09 0.80 -0.75 4.63 4.72 1nfzA1 HIS 25 HB2 -0.20 0.04 0.17 -0.04 3.26 3.22 1nfzA1 HIS 25 HB3 -0.06 -0.01 -0.00 -0.04 3.20 3.08 1nfzA1 HIS 25 HD2 0.14 0.11 0.04 -0.04 6.97 7.22 1nfzA1 HIS 25 HE1 -0.79 -0.04 -0.08 -0.04 7.75 6.80 1nfzA1 THR 26 H -0.01 0.16 0.20 -0.55 8.28 8.09 1nfzA1 THR 26 HA -0.03 0.26 0.85 -0.75 4.39 4.71 1nfzA1 THR 26 HB -0.02 -0.07 0.14 -0.04 4.32 4.32 1nfzA1 THR 26 HG23 -0.03 0.04 -0.37 -0.04 1.22 0.82 1nfzA1 ALA 27 H -0.02 0.18 0.14 -0.55 8.40 8.15 1nfzA1 ALA 27 HA -0.01 0.36 0.79 -0.75 4.34 4.72 1nfzA1 ALA 27 HB3 -0.01 -0.00 0.13 -0.04 1.41 1.49 1nfzA1 ASP 28 H -0.01 -0.02 -0.42 -0.55 8.40 7.40 1nfzA1 ASP 28 HA 0.00 0.23 0.76 -0.75 4.63 4.87 1nfzA1 ASP 28 HB2 -0.01 -0.04 0.03 -0.04 2.71 2.65 1nfzA1 ASP 28 HB3 -0.01 0.02 0.14 -0.04 2.70 2.81 1nfzA1 THR 29 H 0.01 0.21 -0.21 -0.55 8.28 7.75 1nfzA1 THR 29 HA -0.04 0.10 0.39 -0.75 4.39 4.08 1nfzA1 THR 29 HB 0.06 -0.09 -0.06 -0.04 4.32 4.20 1nfzA1 THR 29 HG23 0.08 0.06 -0.10 -0.04 1.22 1.21 1nfzA1 ARG 30 H -0.03 0.12 0.21 -0.55 8.46 8.21 1nfzA1 ARG 30 HA -0.00 0.14 0.74 -0.75 4.34 4.47 1nfzA1 ARG 30 HB2 -0.02 -0.02 0.08 -0.04 1.90 1.89 1nfzA1 ARG 30 HB3 -0.01 -0.04 0.09 -0.04 1.80 1.81 1nfzA1 ARG 30 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.59 1nfzA1 ARG 30 HG3 -0.02 0.20 -0.03 -0.04 1.67 1.78 1nfzA1 ARG 30 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 1nfzA1 ARG 30 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 1nfzA1 LEU 31 H -0.01 0.05 0.15 -0.55 8.37 8.02 1nfzA1 LEU 31 HA -0.09 0.27 0.28 -0.75 4.35 4.06 1nfzA1 LEU 31 HB2 -0.05 -0.04 0.08 -0.04 1.64 1.59 1nfzA1 LEU 31 HB3 -0.02 0.05 0.16 -0.04 1.64 1.78 1nfzA1 LEU 31 HG -0.07 0.01 -0.20 -0.04 1.64 1.34 1nfzA1 LEU 31 HD13 -0.15 0.03 -0.28 -0.04 0.93 0.49 1nfzA1 LEU 31 HD23 -0.04 0.02 -0.14 -0.04 0.89 0.69 1nfzA1 HIS 32 H -0.29 0.44 0.46 -0.55 8.41 8.47 1nfzA1 HIS 32 HA -0.01 0.13 0.87 -0.75 4.63 4.86 1nfzA1 HIS 32 HB2 0.01 -0.12 0.09 -0.04 3.26 3.21 1nfzA1 HIS 32 HB3 -0.05 -0.01 -0.25 -0.04 3.20 2.85 1nfzA1 HIS 32 HD2 0.29 0.20 -0.14 -0.04 6.97 7.27 1nfzA1 HIS 32 HE1 -0.09 -0.09 -0.06 -0.04 7.75 7.46 1nfzA1 LEU 33 H 0.18 0.35 0.35 -0.55 8.37 8.71 1nfzA1 LEU 33 HA 0.02 0.18 0.92 -0.75 4.35 4.71 1nfzA1 LEU 33 HB2 0.08 -0.00 0.15 -0.04 1.64 1.83 1nfzA1 LEU 33 HB3 0.14 -0.06 0.19 -0.04 1.64 1.86 1nfzA1 LEU 33 HG 0.12 0.07 0.04 -0.04 1.64 1.83 1nfzA1 LEU 33 HD13 0.05 0.03 0.13 -0.04 0.93 1.10 1nfzA1 LEU 33 HD23 0.08 -0.02 -0.00 -0.04 0.89 0.91 1nfzA1 ALA 34 H 0.04 0.65 0.49 -0.55 8.40 9.03 1nfzA1 ALA 34 HA 0.06 0.06 0.81 -0.75 4.34 4.52 1nfzA1 ALA 34 HB3 -0.17 0.01 0.02 -0.04 1.41 1.24 1nfzA1 PHE 35 H -0.29 0.53 0.31 -0.55 8.34 8.33 1nfzA1 PHE 35 HA 0.12 0.32 0.62 -0.75 4.62 4.92 1nfzA1 PHE 35 HB2 0.30 0.06 0.05 -0.04 3.15 3.53 1nfzA1 PHE 35 HB3 0.12 -0.03 -0.04 -0.04 3.06 3.07 1nfzA1 PHE 35 HD2 0.04 0.05 -0.44 -0.04 7.28 6.89 1nfzA1 PHE 35 HE2 -0.02 -0.00 -0.38 -0.04 7.38 6.94 1nfzA1 PHE 35 HZ -0.03 0.05 -0.35 -0.04 7.32 6.95 1nfzA1 SER 36 H 0.33 0.63 0.27 -0.55 8.46 9.15 1nfzA1 SER 36 HA -0.13 0.16 0.85 -0.75 4.49 4.62 1nfzA1 SER 36 HB2 -0.06 0.03 -0.14 -0.04 3.95 3.73 1nfzA1 SER 36 HB3 0.13 0.03 -0.05 -0.04 3.93 4.00 1nfzA1 SER 37 H 0.06 0.48 0.27 -0.55 8.46 8.73 1nfzA1 SER 37 HA 0.40 0.29 0.99 -0.75 4.49 5.40 1nfzA1 SER 37 HB2 0.24 -0.01 -0.14 -0.04 3.95 4.00 1nfzA1 SER 37 HB3 0.41 -0.03 -0.36 -0.04 3.93 3.91 1nfzA1 TRP 38 H 0.40 0.59 0.35 -0.55 7.97 8.77 1nfzA1 TRP 38 HA -0.08 -0.05 0.97 -0.75 4.62 4.71 1nfzA1 TRP 38 HB2 0.02 0.06 0.23 -0.04 3.23 3.49 1nfzA1 TRP 38 HB3 -0.11 0.03 0.06 -0.04 3.23 3.17 1nfzA1 TRP 38 HD1 0.01 0.05 -0.20 -0.04 7.22 7.04 1nfzA1 TRP 38 HE1 -0.06 -0.00 -0.14 -0.04 10.20 9.96 1nfzA1 TRP 38 HE3 -0.15 0.01 -0.02 -0.04 7.59 7.39 1nfzA1 TRP 38 HZ2 -0.12 0.06 -0.03 -0.04 7.44 7.30 1nfzA1 TRP 38 HZ3 -0.13 -0.01 -0.08 -0.04 7.13 6.87 1nfzA1 TRP 38 HH2 -0.17 0.05 -0.08 -0.04 7.19 6.95 1nfzA1 LEU 39 H -0.10 0.18 0.27 -0.55 8.37 8.17 1nfzA1 LEU 39 HA 0.20 0.33 1.05 -0.75 4.35 5.18 1nfzA1 LEU 39 HB2 -0.04 -0.02 0.07 -0.04 1.64 1.61 1nfzA1 LEU 39 HB3 0.16 0.04 -0.06 -0.04 1.64 1.73 1nfzA1 LEU 39 HG 0.03 -0.10 -0.27 -0.04 1.64 1.26 1nfzA1 LEU 39 HD13 0.02 0.02 -0.18 -0.04 0.93 0.75 1nfzA1 LEU 39 HD23 0.13 0.02 -0.31 -0.04 0.89 0.69 1nfzA1 PHE 40 H 0.52 0.57 0.43 -0.55 8.34 9.30 1nfzA1 PHE 40 HA 0.39 0.31 0.99 -0.75 4.62 5.55 1nfzA1 PHE 40 HB2 0.37 0.02 0.03 -0.04 3.15 3.53 1nfzA1 PHE 40 HB3 0.26 0.00 -0.10 -0.04 3.06 3.18 1nfzA1 PHE 40 HD2 0.14 0.14 -0.22 -0.04 7.28 7.30 1nfzA1 PHE 40 HE2 0.00 -0.05 -0.08 -0.04 7.38 7.21 1nfzA1 PHE 40 HZ 0.04 -0.04 -0.07 -0.04 7.32 7.22 1nfzA1 ASN 41 H 0.38 0.39 0.23 -0.55 8.53 8.98 1nfzA1 ASN 41 HA 0.14 0.19 0.87 -0.75 4.76 5.20 1nfzA1 ASN 41 HB2 -0.26 -0.04 0.20 -0.04 2.88 2.74 1nfzA1 ASN 41 HB3 -0.73 0.08 0.09 -0.04 2.79 2.19 1nfzA1 ASN 41 HD21 -0.35 0.02 -0.01 -0.04 7.03 6.65 1nfzA1 ASN 41 HD22 -1.01 0.07 0.01 -0.04 7.74 6.77 1nfzA1 ALA 42 H -0.02 0.19 0.18 -0.55 8.40 8.20 1nfzA1 ALA 42 HA 0.03 0.14 0.38 -0.75 4.34 4.14 1nfzA1 ALA 42 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1nfzA1 LYS 43 H -0.04 -0.03 -0.27 -0.55 8.42 7.52 1nfzA1 LYS 43 HA 0.00 0.21 0.60 -0.75 4.32 4.37 1nfzA1 LYS 43 HB2 -0.03 -0.10 0.01 -0.04 1.87 1.70 1nfzA1 LYS 43 HB3 -0.00 0.05 0.10 -0.04 1.79 1.90 1nfzA1 LYS 43 HG2 -0.04 0.03 -0.08 -0.04 1.46 1.33 1nfzA1 LYS 43 HG3 -0.08 -0.04 0.01 -0.04 1.46 1.30 1nfzA1 LYS 43 HD2 -0.05 -0.00 -0.01 -0.04 1.69 1.59 1nfzA1 LYS 43 HD3 -0.03 -0.00 0.00 -0.04 1.68 1.61 1nfzA1 LYS 43 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1nfzA1 LYS 43 HE3 -0.02 0.05 0.00 -0.04 2.99 2.98 1nfzA1 GLY 44 H 0.12 0.52 -0.38 -0.55 8.43 8.15 1nfzA1 GLY 44 HA2 0.24 0.10 0.24 -0.51 4.01 4.08 1nfzA1 GLY 44 HA3 0.12 0.20 0.60 -0.51 4.01 4.43 1nfzA1 GLN 45 H 0.16 -0.08 -0.16 -0.55 8.47 7.85 1nfzA1 GLN 45 HA 0.25 0.11 0.71 -0.75 4.36 4.67 1nfzA1 GLN 45 HB2 0.20 -0.15 0.05 -0.04 2.15 2.21 1nfzA1 GLN 45 HB3 0.37 0.10 -0.06 -0.04 2.02 2.39 1nfzA1 GLN 45 HG2 0.13 0.01 -0.17 -0.04 2.40 2.33 1nfzA1 GLN 45 HG3 0.08 -0.02 -0.13 -0.04 2.39 2.28 1nfzA1 GLN 45 HE21 0.07 0.02 -0.08 -0.04 6.97 6.95 1nfzA1 GLN 45 HE22 0.10 -0.02 -0.16 -0.04 7.69 7.57 1nfzA1 LEU 46 H 0.20 0.39 0.36 -0.55 8.37 8.77 1nfzA1 LEU 46 HA -0.37 0.21 0.78 -0.75 4.35 4.22 1nfzA1 LEU 46 HB2 -0.13 -0.01 0.06 -0.04 1.64 1.51 1nfzA1 LEU 46 HB3 0.01 -0.08 -0.01 -0.04 1.64 1.52 1nfzA1 LEU 46 HG -0.17 0.04 -0.46 -0.04 1.64 1.00 1nfzA1 LEU 46 HD13 -0.44 0.05 0.03 -0.04 0.93 0.53 1nfzA1 LEU 46 HD23 0.16 -0.02 -0.10 -0.04 0.89 0.88 1nfzA1 LEU 47 H -0.28 0.77 0.41 -0.55 8.37 8.72 1nfzA1 LEU 47 HA -0.65 0.18 0.97 -0.75 4.35 4.10 1nfzA1 LEU 47 HB2 -1.82 -0.05 -0.01 -0.04 1.64 -0.27 1nfzA1 LEU 47 HB3 -0.48 -0.03 0.19 -0.04 1.64 1.28 1nfzA1 LEU 47 HG -0.44 0.02 -0.40 -0.04 1.64 0.77 1nfzA1 LEU 47 HD13 -1.14 0.01 -0.14 -0.04 0.93 -0.38 1nfzA1 LEU 47 HD23 -0.44 -0.01 -0.10 -0.04 0.89 0.29 1nfzA1 VAL 48 H -0.18 0.66 0.33 -0.55 8.24 8.50 1nfzA1 VAL 48 HA -0.15 0.19 0.94 -0.75 4.13 4.35 1nfzA1 VAL 48 HB 0.02 -0.05 0.08 -0.04 2.12 2.13 1nfzA1 VAL 48 HG13 0.13 0.02 -0.05 -0.04 0.97 1.02 1nfzA1 VAL 48 HG23 -0.11 0.00 -0.17 -0.04 0.95 0.63 1nfzA1 THR 49 H 0.00 0.60 0.23 -0.55 8.28 8.56 1nfzA1 THR 49 HA 0.10 0.13 1.17 -0.75 4.39 5.03 1nfzA1 THR 49 HB -0.08 -0.00 0.09 -0.04 4.32 4.28 1nfzA1 THR 49 HG23 -0.15 -0.01 -0.20 -0.04 1.22 0.82 1nfzA1 ARG 50 H -0.33 0.69 0.27 -0.55 8.46 8.53 1nfzA1 ARG 50 HA -0.64 0.27 0.77 -0.75 4.34 3.99 1nfzA1 ARG 50 HB2 -2.74 -0.05 -0.20 -0.04 1.90 -1.14 1nfzA1 ARG 50 HB3 -0.80 -0.13 -0.00 -0.04 1.80 0.82 1nfzA1 ARG 50 HG2 -0.57 0.07 -0.41 -0.04 1.67 0.73 1nfzA1 ARG 50 HG3 -1.32 0.00 -0.46 -0.04 1.67 -0.15 1nfzA1 ARG 50 HD2 -0.89 -0.04 -0.13 -0.04 3.22 2.12 1nfzA1 ARG 50 HD3 -0.48 -0.07 -0.17 -0.04 3.22 2.46 1nfzA1 ARG 51 H -0.18 0.56 0.17 -0.55 8.46 8.45 1nfzA1 ARG 51 HA -0.06 0.19 0.58 -0.75 4.34 4.30 1nfzA1 ARG 51 HB2 0.03 -0.09 0.23 -0.04 1.90 2.03 1nfzA1 ARG 51 HB3 0.05 0.03 0.13 -0.04 1.80 1.97 1nfzA1 ARG 51 HG2 0.08 -0.02 0.07 -0.04 1.67 1.76 1nfzA1 ARG 51 HG3 0.03 0.02 0.08 -0.04 1.67 1.76 1nfzA1 ARG 51 HD2 0.42 -0.14 -0.02 -0.04 3.22 3.44 1nfzA1 ARG 51 HD3 0.24 0.19 0.12 -0.04 3.22 3.73 1nfzA1 ALA 52 H -0.02 0.57 0.15 -0.55 8.40 8.55 1nfzA1 ALA 52 HA -0.05 0.05 0.32 -0.75 4.34 3.90 1nfzA1 ALA 52 HB3 -0.01 0.00 -0.25 -0.04 1.41 1.12 1nfzA1 LEU 53 H -0.02 0.18 0.15 -0.55 8.37 8.13 1nfzA1 LEU 53 HA -0.01 0.09 0.39 -0.75 4.35 4.06 1nfzA1 LEU 53 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 1nfzA1 LEU 53 HB3 -0.01 0.04 0.08 -0.04 1.64 1.72 1nfzA1 LEU 53 HG -0.04 -0.04 0.08 -0.04 1.64 1.60 1nfzA1 LEU 53 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1nfzA1 LEU 53 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 1nfzA1 SER 54 H 0.01 -0.02 -0.42 -0.55 8.46 7.49 1nfzA1 SER 54 HA 0.03 0.18 0.64 -0.75 4.49 4.59 1nfzA1 SER 54 HB2 0.04 -0.01 0.07 -0.04 3.95 4.01 1nfzA1 SER 54 HB3 0.02 -0.05 0.01 -0.04 3.93 3.87 1nfzA1 LYS 55 H 0.04 0.26 -0.35 -0.55 8.42 7.81 1nfzA1 LYS 55 HA 0.08 -0.01 0.37 -0.75 4.32 4.01 1nfzA1 LYS 55 HB2 0.07 0.07 -0.08 -0.04 1.87 1.88 1nfzA1 LYS 55 HB3 0.08 -0.02 -0.06 -0.04 1.79 1.74 1nfzA1 LYS 55 HG2 0.04 -0.07 0.12 -0.04 1.46 1.50 1nfzA1 LYS 55 HG3 0.07 0.02 0.07 -0.04 1.46 1.58 1nfzA1 LYS 55 HD2 0.07 -0.00 0.04 -0.04 1.69 1.76 1nfzA1 LYS 55 HD3 0.05 0.02 0.17 -0.04 1.68 1.88 1nfzA1 LYS 55 HE2 0.05 0.02 0.05 -0.04 2.99 3.06 1nfzA1 LYS 55 HE3 0.04 -0.06 0.05 -0.04 2.99 2.99 1nfzA1 LYS 56 H 0.01 0.05 0.15 -0.55 8.42 8.08 1nfzA1 LYS 56 HA -0.02 0.15 0.41 -0.75 4.32 4.12 1nfzA1 LYS 56 HB2 -0.41 -0.04 0.16 -0.04 1.87 1.54 1nfzA1 LYS 56 HB3 -0.30 -0.01 0.04 -0.04 1.79 1.48 1nfzA1 LYS 56 HG2 -0.18 -0.03 0.08 -0.04 1.46 1.28 1nfzA1 LYS 56 HG3 -0.22 -0.02 0.06 -0.04 1.46 1.24 1nfzA1 LYS 56 HD2 -1.82 -0.08 0.10 -0.04 1.69 -0.14 1nfzA1 LYS 56 HD3 -0.42 0.07 0.10 -0.04 1.68 1.39 1nfzA1 LYS 56 HE2 -0.14 0.01 0.11 -0.04 2.99 2.93 1nfzA1 LYS 56 HE3 -0.08 -0.10 0.04 -0.04 2.99 2.81 1nfzA1 ALA 57 H 0.01 0.08 -0.15 -0.55 8.40 7.80 1nfzA1 ALA 57 HA -0.09 0.14 0.87 -0.75 4.34 4.51 1nfzA1 ALA 57 HB3 0.25 0.00 -0.14 -0.04 1.41 1.49 1nfzA1 TRP 58 H -0.38 0.05 0.05 -0.55 7.97 7.15 1nfzA1 TRP 58 HA 0.08 0.04 0.28 -0.75 4.62 4.25 1nfzA1 TRP 58 HB2 0.43 0.03 -0.20 -0.04 3.23 3.46 1nfzA1 TRP 58 HB3 0.11 -0.01 0.14 -0.04 3.23 3.42 1nfzA1 TRP 58 HD1 0.00 0.08 0.00 -0.04 7.22 7.26 1nfzA1 TRP 58 HE1 0.09 0.09 0.00 -0.04 10.20 10.34 1nfzA1 TRP 58 HE3 0.30 -0.03 -0.36 -0.04 7.59 7.46 1nfzA1 TRP 58 HZ2 0.22 0.05 -0.49 -0.04 7.44 7.18 1nfzA1 TRP 58 HZ3 0.19 0.03 -0.26 -0.04 7.13 7.04 1nfzA1 TRP 58 HH2 0.24 0.08 -0.30 -0.04 7.19 7.17 1nfzA1 PRO 59 HA 0.06 0.09 0.39 -0.51 4.44 4.47 1nfzA1 PRO 59 HB2 0.00 -0.05 -0.08 -0.04 2.28 2.12 1nfzA1 PRO 59 HB3 0.02 0.19 -0.10 -0.04 2.02 2.09 1nfzA1 PRO 59 HG2 -0.02 -0.07 -0.03 -0.04 2.03 1.87 1nfzA1 PRO 59 HG3 -0.02 0.11 -0.06 -0.04 2.03 2.02 1nfzA1 PRO 59 HD2 -0.08 -0.13 -0.04 -0.04 3.68 3.39 1nfzA1 PRO 59 HD3 0.01 0.23 -0.63 -0.04 3.65 3.21 1nfzA1 GLY 60 H -0.03 0.39 -0.17 -0.55 8.43 8.07 1nfzA1 GLY 60 HA2 -0.12 0.07 0.21 -0.51 4.01 3.66 1nfzA1 GLY 60 HA3 -0.05 -0.00 0.25 -0.51 4.01 3.70 1nfzA1 VAL 61 H -0.02 0.21 -0.19 -0.55 8.24 7.69 1nfzA1 VAL 61 HA -0.02 0.14 0.62 -0.75 4.13 4.12 1nfzA1 VAL 61 HB 0.13 0.12 0.03 -0.04 2.12 2.36 1nfzA1 VAL 61 HG13 -0.06 -0.00 -0.20 -0.04 0.97 0.67 1nfzA1 VAL 61 HG23 0.25 0.05 -0.25 -0.04 0.95 0.96 1nfzA1 TRP 62 H 0.11 0.24 0.20 -0.55 7.97 7.98 1nfzA1 TRP 62 HA -0.05 0.19 0.73 -0.75 4.62 4.73 1nfzA1 TRP 62 HB2 -0.20 0.19 0.23 -0.04 3.23 3.41 1nfzA1 TRP 62 HB3 0.06 -0.05 -0.00 -0.04 3.23 3.20 1nfzA1 TRP 62 HD1 -0.16 0.10 0.08 -0.04 7.22 7.20 1nfzA1 TRP 62 HE1 -0.06 -0.00 -0.05 -0.04 10.20 10.04 1nfzA1 TRP 62 HE3 -0.03 0.08 -0.32 -0.04 7.59 7.27 1nfzA1 TRP 62 HZ2 -0.04 0.00 -0.12 -0.04 7.44 7.24 1nfzA1 TRP 62 HZ3 -0.04 0.01 -0.37 -0.04 7.13 6.69 1nfzA1 TRP 62 HH2 -0.06 -0.03 -0.29 -0.04 7.19 6.77 1nfzA1 THR 63 H 0.14 0.68 0.44 -0.55 8.28 9.00 1nfzA1 THR 63 HA -0.21 -0.04 0.76 -0.75 4.39 4.15 1nfzA1 THR 63 HB -0.26 0.06 -0.39 -0.04 4.32 3.69 1nfzA1 THR 63 HG23 0.04 0.14 -0.13 -0.04 1.22 1.23 1nfzA1 ASN 64 H -0.39 -0.00 0.12 -0.55 8.53 7.71 1nfzA1 ASN 64 HA -0.73 0.10 0.54 -0.75 4.76 3.91 1nfzA1 ASN 64 HB2 -1.92 -0.03 0.17 -0.04 2.88 1.05 1nfzA1 ASN 64 HB3 -1.95 -0.00 0.10 -0.04 2.79 0.89 1nfzA1 ASN 64 HD21 -0.13 -0.07 -0.13 -0.04 7.03 6.66 1nfzA1 ASN 64 HD22 -0.47 0.44 -0.08 -0.04 7.74 7.59 1nfzA1 SER 65 H -0.51 0.04 0.37 -0.55 8.46 7.81 1nfzA1 SER 65 HA -0.22 0.04 0.17 -0.75 4.49 3.73 1nfzA1 SER 65 HB2 -0.11 0.05 0.11 -0.04 3.95 3.95 1nfzA1 SER 65 HB3 -0.15 -0.01 0.04 -0.04 3.93 3.77 1nfzA1 VAL 66 H -0.10 0.48 0.12 -0.55 8.24 8.19 1nfzA1 VAL 66 HA -0.05 0.21 0.85 -0.75 4.13 4.39 1nfzA1 VAL 66 HB 0.09 -0.09 -0.13 -0.04 2.12 1.95 1nfzA1 VAL 66 HG13 0.13 -0.01 -0.34 -0.04 0.97 0.72 1nfzA1 VAL 66 HG23 -0.00 -0.01 -0.32 -0.04 0.95 0.57 1nfzA1 CYS 67 H -0.13 0.31 0.15 -0.55 8.50 8.27 1nfzA1 CYS 67 HA -0.58 0.17 0.84 -0.75 4.58 4.26 1nfzA1 CYS 67 HB2 -0.17 -0.04 -0.13 -0.04 2.97 2.58 1nfzA1 CYS 67 HB3 -0.33 0.02 -0.01 -0.04 2.97 2.60 1nfzA1 GLY 68 H -1.50 0.52 0.24 -0.55 8.43 7.14 1nfzA1 GLY 68 HA2 -0.40 0.12 0.34 -0.51 4.01 3.57 1nfzA1 GLY 68 HA3 -0.27 -0.00 0.39 -0.51 4.01 3.62 1nfzA1 HIS 69 H 0.15 0.19 0.08 -0.55 8.41 8.28 1nfzA1 HIS 69 HA 0.12 0.24 0.99 -0.75 4.63 5.22 1nfzA1 HIS 69 HB2 0.03 -0.05 0.16 -0.04 3.26 3.37 1nfzA1 HIS 69 HB3 0.08 0.11 0.14 -0.04 3.20 3.49 1nfzA1 HIS 69 HD2 0.35 0.21 0.02 -0.04 6.97 7.51 1nfzA1 HIS 69 HE1 -0.16 -0.01 -0.11 -0.04 7.75 7.42 1nfzA1 PRO 70 HA 0.08 -0.05 0.35 -0.51 4.44 4.32 1nfzA1 PRO 70 HB2 0.11 0.03 -0.07 -0.04 2.28 2.31 1nfzA1 PRO 70 HB3 0.06 0.04 -0.09 -0.04 2.02 1.99 1nfzA1 PRO 70 HG2 0.17 0.10 -0.10 -0.04 2.03 2.15 1nfzA1 PRO 70 HG3 0.21 -0.03 -0.14 -0.04 2.03 2.02 1nfzA1 PRO 70 HD2 0.20 0.23 -0.16 -0.04 3.68 3.91 1nfzA1 PRO 70 HD3 0.29 0.05 -0.03 -0.04 3.65 3.92 1nfzA1 GLN 71 H 0.01 0.03 0.13 -0.55 8.47 8.10 1nfzA1 GLN 71 HA 0.01 0.22 0.81 -0.75 4.36 4.65 1nfzA1 GLN 71 HB2 -0.03 0.01 0.01 -0.04 2.15 2.10 1nfzA1 GLN 71 HB3 -0.14 -0.06 0.13 -0.04 2.02 1.91 1nfzA1 GLN 71 HG2 -0.10 -0.01 0.05 -0.04 2.40 2.31 1nfzA1 GLN 71 HG3 -0.18 0.00 0.04 -0.04 2.39 2.22 1nfzA1 GLN 71 HE21 -0.18 0.45 0.14 -0.04 6.97 7.34 1nfzA1 GLN 71 HE22 -0.06 0.22 -0.26 -0.04 7.69 7.54 1nfzA1 LEU 72 H 0.71 0.11 0.07 -0.55 8.37 8.71 1nfzA1 LEU 72 HA 0.10 0.03 0.39 -0.75 4.35 4.12 1nfzA1 LEU 72 HB2 0.18 -0.03 0.13 -0.04 1.64 1.88 1nfzA1 LEU 72 HB3 0.06 0.04 -0.07 -0.04 1.64 1.63 1nfzA1 LEU 72 HG -0.02 0.02 -0.02 -0.04 1.64 1.58 1nfzA1 LEU 72 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 1nfzA1 LEU 72 HD23 -0.25 0.00 -0.03 -0.04 0.89 0.57 1nfzA1 GLY 73 H 0.04 0.13 0.16 -0.55 8.43 8.23 1nfzA1 GLY 73 HA2 0.02 -0.01 0.30 -0.51 4.01 3.82 1nfzA1 GLY 73 HA3 0.03 0.06 0.34 -0.51 4.01 3.93 1nfzA1 GLU 74 H 0.04 0.52 -0.33 -0.55 8.60 8.28 1nfzA1 GLU 74 HA -0.00 0.10 0.82 -0.75 4.29 4.45 1nfzA1 GLU 74 HB2 0.00 0.04 -0.11 -0.04 2.09 1.98 1nfzA1 GLU 74 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 1nfzA1 GLU 74 HG2 -0.06 0.18 -0.16 -0.04 2.34 2.27 1nfzA1 GLU 74 HG3 -0.04 -0.01 -0.03 -0.04 2.34 2.22 1nfzA1 SER 75 H -0.03 0.13 0.13 -0.55 8.46 8.14 1nfzA1 SER 75 HA -0.01 0.17 0.60 -0.75 4.49 4.50 1nfzA1 SER 75 HB2 -0.04 -0.02 0.13 -0.04 3.95 3.98 1nfzA1 SER 75 HB3 -0.02 0.14 0.13 -0.04 3.93 4.14 1nfzA1 ASN 76 H -0.01 0.22 0.16 -0.55 8.53 8.35 1nfzA1 ASN 76 HA -0.12 0.14 0.38 -0.75 4.76 4.41 1nfzA1 ASN 76 HB2 0.07 -0.05 0.11 -0.04 2.88 2.98 1nfzA1 ASN 76 HB3 -0.06 0.06 -0.05 -0.04 2.79 2.69 1nfzA1 ASN 76 HD21 0.17 0.09 0.07 -0.04 7.03 7.31 1nfzA1 ASN 76 HD22 0.30 -0.04 0.05 -0.04 7.74 8.01 1nfzA1 GLU 77 H -0.19 0.10 -0.13 -0.55 8.60 7.83 1nfzA1 GLU 77 HA -0.51 0.12 0.40 -0.75 4.29 3.55 1nfzA1 GLU 77 HB2 -0.12 -0.05 0.05 -0.04 2.09 1.93 1nfzA1 GLU 77 HB3 -0.14 0.08 0.02 -0.04 1.99 1.90 1nfzA1 GLU 77 HG2 -0.06 0.15 0.01 -0.04 2.34 2.40 1nfzA1 GLU 77 HG3 -0.31 0.02 -0.07 -0.04 2.34 1.95 1nfzA1 ASP 78 H -0.15 0.05 -0.35 -0.55 8.40 7.40 1nfzA1 ASP 78 HA -0.11 0.09 0.40 -0.75 4.63 4.25 1nfzA1 ASP 78 HB2 -0.08 -0.00 0.10 -0.04 2.71 2.68 1nfzA1 ASP 78 HB3 -0.07 0.04 -0.01 -0.04 2.70 2.62 1nfzA1 ALA 79 H -0.25 0.45 -0.32 -0.55 8.40 7.74 1nfzA1 ALA 79 HA -0.15 0.04 0.47 -0.75 4.34 3.94 1nfzA1 ALA 79 HB3 -0.25 0.03 -0.06 -0.04 1.41 1.08 1nfzA1 VAL 80 H -0.67 0.47 -0.28 -0.55 8.24 7.21 1nfzA1 VAL 80 HA -0.73 0.01 0.20 -0.75 4.13 2.87 1nfzA1 VAL 80 HB -0.37 0.13 0.08 -0.04 2.12 1.92 1nfzA1 VAL 80 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.62 1nfzA1 VAL 80 HG23 -0.66 0.06 -0.12 -0.04 0.95 0.19 1nfzA1 ILE 81 H -0.20 0.47 -0.20 -0.55 8.25 7.77 1nfzA1 ILE 81 HA -0.03 0.03 0.32 -0.75 4.18 3.75 1nfzA1 ILE 81 HB -0.09 0.04 0.14 -0.04 1.89 1.94 1nfzA1 ILE 81 HG12 -0.03 0.01 -0.03 -0.04 1.49 1.40 1nfzA1 ILE 81 HG13 -0.09 0.00 0.02 -0.04 1.21 1.10 1nfzA1 ILE 81 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.73 1nfzA1 ILE 81 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 1nfzA1 ARG 82 H -0.09 0.57 -0.24 -0.55 8.46 8.15 1nfzA1 ARG 82 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1nfzA1 ARG 82 HB2 -0.03 0.00 0.10 -0.04 1.90 1.93 1nfzA1 ARG 82 HB3 -0.04 0.08 0.16 -0.04 1.80 1.96 1nfzA1 ARG 82 HG2 0.00 -0.00 -0.31 -0.04 1.67 1.32 1nfzA1 ARG 82 HG3 0.00 -0.04 -0.00 -0.04 1.67 1.59 1nfzA1 ARG 82 HD2 -0.06 -0.01 -0.03 -0.04 3.22 3.08 1nfzA1 ARG 82 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1nfzA1 ARG 83 H 0.03 0.66 -0.21 -0.55 8.46 8.38 1nfzA1 ARG 83 HA 0.17 0.02 0.52 -0.75 4.34 4.30 1nfzA1 ARG 83 HB2 0.41 0.11 -0.02 -0.04 1.90 2.36 1nfzA1 ARG 83 HB3 0.21 -0.03 -0.06 -0.04 1.80 1.88 1nfzA1 ARG 83 HG2 0.27 0.07 -0.05 -0.04 1.67 1.92 1nfzA1 ARG 83 HG3 0.26 -0.02 -0.07 -0.04 1.67 1.80 1nfzA1 ARG 83 HD2 0.10 -0.02 -0.05 -0.04 3.22 3.21 1nfzA1 ARG 83 HD3 0.03 0.00 -0.04 -0.04 3.22 3.18 1nfzA1 CYS 84 H 0.06 0.66 -0.20 -0.55 8.50 8.46 1nfzA1 CYS 84 HA 0.05 -0.02 0.41 -0.75 4.58 4.27 1nfzA1 CYS 84 HB2 0.03 0.09 0.05 -0.04 2.97 3.11 1nfzA1 CYS 84 HB3 0.04 -0.00 -0.11 -0.04 2.97 2.86 1nfzA1 ARG 85 H 0.05 0.51 -0.25 -0.55 8.46 8.21 1nfzA1 ARG 85 HA 0.03 -0.03 0.44 -0.75 4.34 4.03 1nfzA1 ARG 85 HB2 0.06 0.12 0.13 -0.04 1.90 2.17 1nfzA1 ARG 85 HB3 0.05 -0.05 -0.06 -0.04 1.80 1.69 1nfzA1 ARG 85 HG2 0.03 -0.06 -0.15 -0.04 1.67 1.44 1nfzA1 ARG 85 HG3 0.03 0.12 -0.03 -0.04 1.67 1.74 1nfzA1 ARG 85 HD2 0.02 0.05 -0.12 -0.04 3.22 3.12 1nfzA1 ARG 85 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.11 1nfzA1 TYR 86 H 0.17 0.48 -0.09 -0.55 8.29 8.31 1nfzA1 TYR 86 HA 0.01 0.06 0.39 -0.75 4.56 4.26 1nfzA1 TYR 86 HB2 0.02 0.05 0.12 -0.04 3.06 3.21 1nfzA1 TYR 86 HB3 0.03 -0.02 0.16 -0.04 2.98 3.10 1nfzA1 TYR 86 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 1nfzA1 TYR 86 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1nfzA1 GLU 87 H 0.12 0.71 0.01 -0.55 8.60 8.89 1nfzA1 GLU 87 HA -0.10 0.06 0.62 -0.75 4.29 4.11 1nfzA1 GLU 87 HB2 0.02 0.05 0.05 -0.04 2.09 2.17 1nfzA1 GLU 87 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 1nfzA1 GLU 87 HG2 0.25 -0.06 -0.00 -0.04 2.34 2.49 1nfzA1 GLU 87 HG3 0.18 0.17 0.17 -0.04 2.34 2.81 1nfzA1 LEU 88 H -0.01 0.31 -0.14 -0.55 8.37 7.99 1nfzA1 LEU 88 HA -0.08 0.08 0.81 -0.75 4.35 4.41 1nfzA1 LEU 88 HB2 -0.02 0.15 0.07 -0.04 1.64 1.80 1nfzA1 LEU 88 HB3 -0.07 -0.11 0.05 -0.04 1.64 1.47 1nfzA1 LEU 88 HG -0.06 -0.04 -0.27 -0.04 1.64 1.23 1nfzA1 LEU 88 HD13 -0.10 0.02 -0.12 -0.04 0.93 0.68 1nfzA1 LEU 88 HD23 -0.18 0.01 -0.10 -0.04 0.89 0.59 1nfzA1 GLY 89 H -0.03 0.26 -0.16 -0.55 8.43 7.95 1nfzA1 GLY 89 HA2 -0.01 0.13 0.40 -0.51 4.01 4.03 1nfzA1 GLY 89 HA3 -0.02 0.04 0.40 -0.51 4.01 3.92 1nfzA1 VAL 90 H 0.02 0.40 -0.36 -0.55 8.24 7.75 1nfzA1 VAL 90 HA 0.04 0.21 0.83 -0.75 4.13 4.45 1nfzA1 VAL 90 HB 0.04 0.10 -0.25 -0.04 2.12 1.97 1nfzA1 VAL 90 HG13 0.04 -0.00 -0.23 -0.04 0.97 0.74 1nfzA1 VAL 90 HG23 0.10 0.05 -0.17 -0.04 0.95 0.89 1nfzA1 GLU 91 H 0.04 0.12 0.07 -0.55 8.60 8.28 1nfzA1 GLU 91 HA 0.03 0.15 0.66 -0.75 4.29 4.38 1nfzA1 GLU 91 HB2 0.04 -0.08 -0.06 -0.04 2.09 1.95 1nfzA1 GLU 91 HB3 0.03 0.06 -0.02 -0.04 1.99 2.02 1nfzA1 GLU 91 HG2 0.03 0.02 -0.08 -0.04 2.34 2.27 1nfzA1 GLU 91 HG3 0.02 0.02 -0.04 -0.04 2.34 2.29 1nfzA1 ILE 92 H 0.04 0.25 0.15 -0.55 8.25 8.14 1nfzA1 ILE 92 HA 0.09 0.15 1.02 -0.75 4.18 4.68 1nfzA1 ILE 92 HB 0.10 0.01 -0.06 -0.04 1.89 1.91 1nfzA1 ILE 92 HG12 0.03 -0.10 -0.06 -0.04 1.49 1.32 1nfzA1 ILE 92 HG13 0.04 0.25 -0.35 -0.04 1.21 1.10 1nfzA1 ILE 92 HG23 0.08 -0.01 -0.46 -0.04 0.93 0.50 1nfzA1 ILE 92 HD13 0.02 -0.03 -0.20 -0.04 0.88 0.62 1nfzA1 THR 93 H 0.11 0.58 0.26 -0.55 8.28 8.68 1nfzA1 THR 93 HA 0.05 0.10 0.60 -0.75 4.39 4.39 1nfzA1 THR 93 HB 0.08 0.09 0.13 -0.04 4.32 4.58 1nfzA1 THR 93 HG23 0.07 0.03 -0.00 -0.04 1.22 1.28 1nfzA1 PRO 94 HA 0.02 0.07 0.48 -0.51 4.44 4.50 1nfzA1 PRO 94 HB2 0.05 0.02 0.10 -0.04 2.28 2.40 1nfzA1 PRO 94 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 1nfzA1 PRO 94 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1nfzA1 PRO 94 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1nfzA1 PRO 94 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 1nfzA1 PRO 94 HD3 0.04 0.10 0.22 -0.04 3.65 3.97 1nfzA1 PRO 95 HA 0.13 0.20 0.41 -0.51 4.44 4.67 1nfzA1 PRO 95 HB2 -0.22 -0.10 -0.00 -0.04 2.28 1.92 1nfzA1 PRO 95 HB3 -0.12 0.00 -0.02 -0.04 2.02 1.84 1nfzA1 PRO 95 HG2 -0.20 0.02 0.11 -0.04 2.03 1.91 1nfzA1 PRO 95 HG3 -0.05 0.07 0.01 -0.04 2.03 2.01 1nfzA1 PRO 95 HD2 -0.06 -0.02 0.17 -0.04 3.68 3.73 1nfzA1 PRO 95 HD3 -0.02 0.24 0.22 -0.04 3.65 4.05 1nfzA1 GLU 96 H 0.24 0.62 0.41 -0.55 8.60 9.34 1nfzA1 GLU 96 HA 0.20 0.13 0.90 -0.75 4.29 4.77 1nfzA1 GLU 96 HB2 0.36 0.10 0.14 -0.04 2.09 2.65 1nfzA1 GLU 96 HB3 0.24 0.04 -0.06 -0.04 1.99 2.17 1nfzA1 GLU 96 HG2 0.14 -0.05 0.05 -0.04 2.34 2.44 1nfzA1 GLU 96 HG3 0.16 0.09 -0.05 -0.04 2.34 2.49 1nfzA1 SER 97 H 0.15 0.13 0.17 -0.55 8.46 8.36 1nfzA1 SER 97 HA -0.16 0.11 0.51 -0.75 4.49 4.20 1nfzA1 SER 97 HB2 0.02 0.00 0.10 -0.04 3.95 4.03 1nfzA1 SER 97 HB3 0.04 0.01 0.15 -0.04 3.93 4.09 1nfzA1 ILE 98 H -0.19 0.51 0.37 -0.55 8.25 8.39 1nfzA1 ILE 98 HA -0.04 0.16 0.83 -0.75 4.18 4.37 1nfzA1 ILE 98 HB -0.07 -0.00 -0.24 -0.04 1.89 1.54 1nfzA1 ILE 98 HG12 -0.04 0.09 -0.09 -0.04 1.49 1.41 1nfzA1 ILE 98 HG13 -0.06 -0.00 -0.33 -0.04 1.21 0.78 1nfzA1 ILE 98 HG23 -0.18 -0.01 -0.20 -0.04 0.93 0.49 1nfzA1 ILE 98 HD13 -0.19 0.02 -0.24 -0.04 0.88 0.43 1nfzA1 TYR 99 H -0.07 0.19 0.10 -0.55 8.29 7.96 1nfzA1 TYR 99 HA -0.06 0.11 0.64 -0.75 4.56 4.50 1nfzA1 TYR 99 HB2 -0.13 0.13 -0.18 -0.04 3.06 2.85 1nfzA1 TYR 99 HB3 -0.10 -0.03 0.15 -0.04 2.98 2.97 1nfzA1 TYR 99 HD2 -0.10 -0.02 -0.03 -0.04 7.15 6.95 1nfzA1 TYR 99 HE2 -0.01 0.09 -0.11 -0.04 6.85 6.78 1nfzA1 PRO 100 HA -0.09 0.04 0.41 -0.51 4.44 4.29 1nfzA1 PRO 100 HB2 0.02 0.09 0.00 -0.04 2.28 2.35 1nfzA1 PRO 100 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 1nfzA1 PRO 100 HG2 0.06 0.04 0.05 -0.04 2.03 2.15 1nfzA1 PRO 100 HG3 0.02 0.08 0.02 -0.04 2.03 2.12 1nfzA1 PRO 100 HD2 0.11 0.14 0.09 -0.04 3.68 3.98 1nfzA1 PRO 100 HD3 0.01 0.13 -0.08 -0.04 3.65 3.66 1nfzA1 ASP 101 H 0.20 0.07 -0.23 -0.55 8.40 7.89 1nfzA1 ASP 101 HA 0.02 0.28 0.80 -0.75 4.63 4.97 1nfzA1 ASP 101 HB2 0.07 0.04 0.15 -0.04 2.71 2.92 1nfzA1 ASP 101 HB3 0.07 -0.00 -0.01 -0.04 2.70 2.71 1nfzA1 PHE 102 H -0.16 0.24 -0.37 -0.55 8.34 7.50 1nfzA1 PHE 102 HA -0.47 0.02 0.39 -0.75 4.62 3.81 1nfzA1 PHE 102 HB2 -1.93 -0.09 0.07 -0.04 3.15 1.16 1nfzA1 PHE 102 HB3 -0.48 0.25 0.07 -0.04 3.06 2.86 1nfzA1 PHE 102 HD2 -0.21 0.15 -0.06 -0.04 7.28 7.13 1nfzA1 PHE 102 HE2 -0.10 -0.03 -0.14 -0.04 7.38 7.07 1nfzA1 PHE 102 HZ -0.37 -0.07 -0.12 -0.04 7.32 6.72 1nfzA1 ARG 103 H -0.57 0.25 0.24 -0.55 8.46 7.83 1nfzA1 ARG 103 HA -0.45 0.07 0.66 -0.75 4.34 3.87 1nfzA1 ARG 103 HB2 -0.17 0.03 -0.04 -0.04 1.90 1.67 1nfzA1 ARG 103 HB3 -0.16 -0.04 0.06 -0.04 1.80 1.61 1nfzA1 ARG 103 HG2 -0.20 0.05 -0.06 -0.04 1.67 1.42 1nfzA1 ARG 103 HG3 -0.17 -0.02 0.08 -0.04 1.67 1.52 1nfzA1 ARG 103 HD2 -0.08 -0.01 -0.05 -0.04 3.22 3.03 1nfzA1 ARG 103 HD3 -0.08 -0.04 -0.06 -0.04 3.22 2.99 1nfzA1 TYR 104 H -0.36 0.63 0.33 -0.55 8.29 8.34 1nfzA1 TYR 104 HA -0.17 0.13 0.65 -0.75 4.56 4.42 1nfzA1 TYR 104 HB2 0.00 0.02 0.05 -0.04 3.06 3.09 1nfzA1 TYR 104 HB3 -0.43 0.02 -0.37 -0.04 2.98 2.16 1nfzA1 TYR 104 HD2 -0.22 0.03 -0.32 -0.04 7.15 6.58 1nfzA1 TYR 104 HE2 -0.07 0.01 -0.20 -0.04 6.85 6.55 1nfzA1 ARG 105 H 0.08 0.26 0.20 -0.55 8.46 8.45 1nfzA1 ARG 105 HA -0.25 0.41 0.82 -0.75 4.34 4.55 1nfzA1 ARG 105 HB2 -0.09 -0.02 0.02 -0.04 1.90 1.77 1nfzA1 ARG 105 HB3 0.01 -0.06 0.09 -0.04 1.80 1.81 1nfzA1 ARG 105 HG2 0.06 -0.02 -0.16 -0.04 1.67 1.51 1nfzA1 ARG 105 HG3 -0.01 0.11 0.05 -0.04 1.67 1.78 1nfzA1 ARG 105 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1nfzA1 ARG 105 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.09 1nfzA1 ALA 106 H 0.20 0.61 0.35 -0.55 8.40 9.02 1nfzA1 ALA 106 HA 0.28 0.12 0.57 -0.75 4.34 4.56 1nfzA1 ALA 106 HB3 0.47 0.01 -0.03 -0.04 1.41 1.82 1nfzA1 THR 107 H 0.35 0.22 0.18 -0.55 8.28 8.49 1nfzA1 THR 107 HA 0.12 0.25 0.88 -0.75 4.39 4.88 1nfzA1 THR 107 HB 0.10 -0.02 0.05 -0.04 4.32 4.41 1nfzA1 THR 107 HG23 -0.02 0.07 -0.15 -0.04 1.22 1.08 1nfzA1 ASP 108 H -0.48 0.67 0.21 -0.55 8.40 8.25 1nfzA1 ASP 108 HA -0.64 0.18 0.61 -0.75 4.63 4.02 1nfzA1 ASP 108 HB2 -2.06 0.01 0.19 -0.04 2.71 0.82 1nfzA1 ASP 108 HB3 -2.30 0.13 0.14 -0.04 2.70 0.63 1nfzA1 PRO 109 HA -0.07 0.11 0.33 -0.51 4.44 4.30 1nfzA1 PRO 109 HB2 -0.08 0.04 0.02 -0.04 2.28 2.21 1nfzA1 PRO 109 HB3 -0.04 0.04 0.11 -0.04 2.02 2.08 1nfzA1 PRO 109 HG2 -0.04 0.11 0.07 -0.04 2.03 2.13 1nfzA1 PRO 109 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1nfzA1 PRO 109 HD2 -0.33 0.09 0.20 -0.04 3.68 3.60 1nfzA1 PRO 109 HD3 -0.32 0.13 0.25 -0.04 3.65 3.67 1nfzA1 SER 110 H -0.20 0.04 -0.27 -0.55 8.46 7.48 1nfzA1 SER 110 HA -0.07 0.25 0.93 -0.75 4.49 4.85 1nfzA1 SER 110 HB2 -0.06 0.02 0.14 -0.04 3.95 4.01 1nfzA1 SER 110 HB3 -0.08 0.01 0.03 -0.04 3.93 3.84 1nfzA1 GLY 111 H -0.16 0.52 -0.27 -0.55 8.43 7.98 1nfzA1 GLY 111 HA2 -0.06 0.05 0.24 -0.51 4.01 3.72 1nfzA1 GLY 111 HA3 -0.06 0.15 0.64 -0.51 4.01 4.23 1nfzA1 ILE 112 H -0.20 -0.04 -0.15 -0.55 8.25 7.31 1nfzA1 ILE 112 HA -0.06 0.14 0.39 -0.75 4.18 3.90 1nfzA1 ILE 112 HB -0.26 -0.16 0.11 -0.04 1.89 1.54 1nfzA1 ILE 112 HG12 -0.12 -0.10 -0.11 -0.04 1.49 1.12 1nfzA1 ILE 112 HG13 -0.11 0.28 0.00 -0.04 1.21 1.35 1nfzA1 ILE 112 HG23 -0.03 0.02 -0.33 -0.04 0.93 0.55 1nfzA1 ILE 112 HD13 -0.06 0.02 -0.17 -0.04 0.88 0.64 1nfzA1 VAL 113 H 0.03 0.53 0.28 -0.55 8.24 8.53 1nfzA1 VAL 113 HA 0.17 0.24 0.99 -0.75 4.13 4.78 1nfzA1 VAL 113 HB 0.06 -0.16 0.12 -0.04 2.12 2.10 1nfzA1 VAL 113 HG13 0.08 -0.01 -0.24 -0.04 0.97 0.76 1nfzA1 VAL 113 HG23 0.04 0.04 -0.04 -0.04 0.95 0.95 1nfzA1 GLU 114 H 0.53 0.43 0.28 -0.55 8.60 9.30 1nfzA1 GLU 114 HA 0.29 0.21 0.74 -0.75 4.29 4.78 1nfzA1 GLU 114 HB2 0.36 -0.06 0.03 -0.04 2.09 2.38 1nfzA1 GLU 114 HB3 -0.13 -0.00 -0.12 -0.04 1.99 1.70 1nfzA1 GLU 114 HG2 0.42 0.05 -0.14 -0.04 2.34 2.63 1nfzA1 GLU 114 HG3 0.07 -0.04 -0.11 -0.04 2.34 2.22 1nfzA1 ASN 115 H -0.08 0.23 -0.12 -0.55 8.53 8.01 1nfzA1 ASN 115 HA -0.32 0.23 0.94 -0.75 4.76 4.85 1nfzA1 ASN 115 HB2 -0.04 0.02 -0.32 -0.04 2.88 2.50 1nfzA1 ASN 115 HB3 -0.05 0.07 -0.25 -0.04 2.79 2.51 1nfzA1 ASN 115 HD21 -0.04 -0.08 -0.04 -0.04 7.03 6.82 1nfzA1 ASN 115 HD22 -0.03 0.29 -0.06 -0.04 7.74 7.90 1nfzA1 GLU 116 H -0.58 0.74 0.29 -0.55 8.60 8.51 1nfzA1 GLU 116 HA -0.42 0.28 1.09 -0.75 4.29 4.49 1nfzA1 GLU 116 HB2 -0.43 -0.08 -0.13 -0.04 2.09 1.41 1nfzA1 GLU 116 HB3 -0.24 0.10 -0.25 -0.04 1.99 1.56 1nfzA1 GLU 116 HG2 -0.81 0.15 -0.31 -0.04 2.34 1.33 1nfzA1 GLU 116 HG3 -0.46 -0.26 -0.53 -0.04 2.34 1.05 1nfzA1 VAL 117 H -0.17 0.55 0.33 -0.55 8.24 8.40 1nfzA1 VAL 117 HA -0.15 0.10 0.84 -0.75 4.13 4.17 1nfzA1 VAL 117 HB -0.05 -0.01 0.21 -0.04 2.12 2.23 1nfzA1 VAL 117 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.87 1nfzA1 VAL 117 HG23 -0.07 -0.01 -0.00 -0.04 0.95 0.83 1nfzA1 CYS 118 H -0.12 0.77 0.10 -0.55 8.50 8.70 1nfzA1 CYS 118 HA 0.05 0.34 0.89 -0.75 4.58 5.11 1nfzA1 CYS 118 HB2 0.01 -0.06 -0.49 -0.04 2.97 2.39 1nfzA1 CYS 118 HB3 0.15 -0.05 -0.17 -0.04 2.97 2.86 1nfzA1 PRO 119 HA -0.04 0.08 0.56 -0.51 4.44 4.52 1nfzA1 PRO 119 HB2 -0.19 -0.07 0.01 -0.04 2.28 1.99 1nfzA1 PRO 119 HB3 -0.02 0.18 0.25 -0.04 2.02 2.39 1nfzA1 PRO 119 HG2 0.30 -0.04 0.18 -0.04 2.03 2.43 1nfzA1 PRO 119 HG3 0.14 -0.01 0.14 -0.04 2.03 2.26 1nfzA1 PRO 119 HD2 0.12 0.47 0.34 -0.04 3.68 4.57 1nfzA1 PRO 119 HD3 0.05 0.09 0.03 -0.04 3.65 3.78 1nfzA1 VAL 120 H -0.18 0.24 0.19 -0.55 8.24 7.93 1nfzA1 VAL 120 HA 0.14 0.28 0.96 -0.75 4.13 4.75 1nfzA1 VAL 120 HB 0.00 -0.15 0.11 -0.04 2.12 2.04 1nfzA1 VAL 120 HG13 0.20 0.00 -0.16 -0.04 0.97 0.97 1nfzA1 VAL 120 HG23 -0.07 0.03 -0.04 -0.04 0.95 0.83 1nfzA1 PHE 121 H 0.37 0.65 0.42 -0.55 8.34 9.22 1nfzA1 PHE 121 HA 0.08 0.18 1.07 -0.75 4.62 5.19 1nfzA1 PHE 121 HB2 0.13 -0.02 -0.01 -0.04 3.15 3.20 1nfzA1 PHE 121 HB3 0.08 0.02 0.03 -0.04 3.06 3.15 1nfzA1 PHE 121 HD2 0.12 0.12 -0.33 -0.04 7.28 7.15 1nfzA1 PHE 121 HE2 0.08 0.04 -0.16 -0.04 7.38 7.30 1nfzA1 PHE 121 HZ 0.04 -0.03 -0.10 -0.04 7.32 7.19 1nfzA1 ALA 122 H 0.16 0.62 0.37 -0.55 8.40 9.00 1nfzA1 ALA 122 HA 0.10 0.20 0.89 -0.75 4.34 4.77 1nfzA1 ALA 122 HB3 -0.68 0.01 0.06 -0.04 1.41 0.76 1nfzA1 ALA 123 H 0.10 0.56 0.38 -0.55 8.40 8.89 1nfzA1 ALA 123 HA 0.40 0.15 0.43 -0.75 4.34 4.56 1nfzA1 ALA 123 HB3 0.16 0.00 -0.13 -0.04 1.41 1.40 1nfzA1 ARG 124 H 0.27 0.13 0.15 -0.55 8.46 8.47 1nfzA1 ARG 124 HA 0.37 0.35 1.14 -0.75 4.34 5.45 1nfzA1 ARG 124 HB2 0.15 -0.09 0.04 -0.04 1.90 1.96 1nfzA1 ARG 124 HB3 0.18 0.08 -0.00 -0.04 1.80 2.02 1nfzA1 ARG 124 HG2 0.37 -0.10 -0.20 -0.04 1.67 1.70 1nfzA1 ARG 124 HG3 0.06 -0.00 -0.03 -0.04 1.67 1.66 1nfzA1 ARG 124 HD2 0.14 -0.03 -0.21 -0.04 3.22 3.08 1nfzA1 ARG 124 HD3 0.34 -0.01 -0.14 -0.04 3.22 3.38 1nfzA1 THR 125 H 0.25 0.40 0.24 -0.55 8.28 8.62 1nfzA1 THR 125 HA 0.13 0.19 0.70 -0.75 4.39 4.66 1nfzA1 THR 125 HB 0.16 0.10 0.11 -0.04 4.32 4.65 1nfzA1 THR 125 HG23 0.31 0.00 -0.10 -0.04 1.22 1.40 1nfzA1 THR 126 H 0.07 0.67 0.17 -0.55 8.28 8.65 1nfzA1 THR 126 HA 0.04 0.18 0.87 -0.75 4.39 4.72 1nfzA1 THR 126 HB 0.03 -0.02 0.08 -0.04 4.32 4.37 1nfzA1 THR 126 HG23 0.05 0.01 -0.32 -0.04 1.22 0.93 1nfzA1 SER 127 H 0.06 0.23 0.13 -0.55 8.46 8.34 1nfzA1 SER 127 HA 0.02 0.12 0.52 -0.75 4.49 4.40 1nfzA1 SER 127 HB2 0.03 -0.00 0.20 -0.04 3.95 4.13 1nfzA1 SER 127 HB3 0.03 0.04 -0.11 -0.04 3.93 3.85 1nfzA1 ALA 128 H 0.03 0.12 0.13 -0.55 8.40 8.14 1nfzA1 ALA 128 HA 0.06 0.02 0.55 -0.75 4.34 4.21 1nfzA1 ALA 128 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1nfzA1 LEU 129 H 0.14 0.01 0.13 -0.55 8.37 8.11 1nfzA1 LEU 129 HA 0.03 0.24 0.52 -0.75 4.35 4.38 1nfzA1 LEU 129 HB2 -0.03 -0.07 -0.03 -0.04 1.64 1.47 1nfzA1 LEU 129 HB3 -0.13 0.07 0.00 -0.04 1.64 1.54 1nfzA1 LEU 129 HG 0.32 -0.08 0.06 -0.04 1.64 1.90 1nfzA1 LEU 129 HD13 -0.51 -0.01 -0.07 -0.04 0.93 0.30 1nfzA1 LEU 129 HD23 0.06 0.01 -0.08 -0.04 0.89 0.85 1nfzA1 GLN 130 H -0.02 0.74 -0.02 -0.55 8.47 8.63 1nfzA1 GLN 130 HA 0.01 -0.01 0.56 -0.75 4.36 4.17 1nfzA1 GLN 130 HB2 0.01 0.01 -0.03 -0.04 2.15 2.10 1nfzA1 GLN 130 HB3 0.00 0.16 0.08 -0.04 2.02 2.23 1nfzA1 GLN 130 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 1nfzA1 GLN 130 HG3 -0.02 0.03 -0.21 -0.04 2.39 2.15 1nfzA1 GLN 130 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 1nfzA1 GLN 130 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 1nfzA1 ILE 131 H 0.01 0.09 -0.02 -0.55 8.25 7.78 1nfzA1 ILE 131 HA -0.06 0.10 0.20 -0.75 4.18 3.66 1nfzA1 ILE 131 HB 0.04 -0.04 0.05 -0.04 1.89 1.89 1nfzA1 ILE 131 HG12 0.03 -0.04 -0.08 -0.04 1.49 1.36 1nfzA1 ILE 131 HG13 0.20 0.00 -0.09 -0.04 1.21 1.28 1nfzA1 ILE 131 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.60 1nfzA1 ILE 131 HD13 -0.34 0.01 -0.12 -0.04 0.88 0.38 1nfzA1 ASN 132 H -0.08 0.57 0.30 -0.55 8.53 8.78 1nfzA1 ASN 132 HA -0.08 0.11 0.99 -0.75 4.76 5.02 1nfzA1 ASN 132 HB2 -0.21 0.14 0.14 -0.04 2.88 2.91 1nfzA1 ASN 132 HB3 -0.18 0.15 0.41 -0.04 2.79 3.13 1nfzA1 ASN 132 HD21 -0.54 -0.09 0.01 -0.04 7.03 6.36 1nfzA1 ASN 132 HD22 -0.87 0.47 0.12 -0.04 7.74 7.42 1nfzA1 ASP 133 H -0.04 0.22 0.14 -0.55 8.40 8.17 1nfzA1 ASP 133 HA -0.02 0.42 0.36 -0.75 4.63 4.64 1nfzA1 ASP 133 HB2 -0.01 0.00 0.14 -0.04 2.71 2.79 1nfzA1 ASP 133 HB3 -0.01 0.05 0.07 -0.04 2.70 2.77 1nfzA1 ASP 134 H -0.05 0.08 -0.29 -0.55 8.40 7.59 1nfzA1 ASP 134 HA -0.00 0.11 0.68 -0.75 4.63 4.66 1nfzA1 ASP 134 HB2 -0.02 0.02 0.01 -0.04 2.71 2.68 1nfzA1 ASP 134 HB3 0.03 0.02 0.04 -0.04 2.70 2.75 1nfzA1 GLU 135 H -0.03 0.39 -0.18 -0.55 8.60 8.23 1nfzA1 GLU 135 HA 0.03 0.15 0.97 -0.75 4.29 4.69 1nfzA1 GLU 135 HB2 -0.03 0.17 0.20 -0.04 2.09 2.39 1nfzA1 GLU 135 HB3 0.03 -0.03 0.07 -0.04 1.99 2.03 1nfzA1 GLU 135 HG2 0.02 -0.12 -0.24 -0.04 2.34 1.96 1nfzA1 GLU 135 HG3 0.08 0.03 -0.04 -0.04 2.34 2.37 1nfzA1 VAL 136 H -0.03 0.44 0.26 -0.55 8.24 8.35 1nfzA1 VAL 136 HA -0.07 0.22 1.00 -0.75 4.13 4.53 1nfzA1 VAL 136 HB -0.04 0.03 0.13 -0.04 2.12 2.20 1nfzA1 VAL 136 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 1nfzA1 VAL 136 HG23 -0.06 -0.01 -0.17 -0.04 0.95 0.67 1nfzA1 MET 137 H -0.12 0.61 0.15 -0.55 8.47 8.57 1nfzA1 MET 137 HA -0.04 0.14 0.77 -0.75 4.52 4.64 1nfzA1 MET 137 HB2 -0.07 -0.02 0.10 -0.04 2.15 2.11 1nfzA1 MET 137 HB3 -0.07 -0.16 -0.00 -0.04 2.03 1.76 1nfzA1 MET 137 HG2 -0.21 0.25 -0.35 -0.04 2.63 2.28 1nfzA1 MET 137 HG3 -0.21 -0.03 -0.31 -0.04 2.56 1.97 1nfzA1 MET 137 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.96 1nfzA1 ASP 138 H -0.12 0.33 0.15 -0.55 8.40 8.21 1nfzA1 ASP 138 HA -0.02 0.08 0.47 -0.75 4.63 4.41 1nfzA1 ASP 138 HB2 -0.12 0.13 -0.30 -0.04 2.71 2.39 1nfzA1 ASP 138 HB3 -0.43 -0.05 -0.12 -0.04 2.70 2.06 1nfzA1 TYR 139 H -0.06 0.34 0.22 -0.55 8.29 8.25 1nfzA1 TYR 139 HA 0.21 0.14 0.63 -0.75 4.56 4.78 1nfzA1 TYR 139 HB2 -0.16 0.11 0.11 -0.04 3.06 3.08 1nfzA1 TYR 139 HB3 -0.09 0.06 -0.12 -0.04 2.98 2.79 1nfzA1 TYR 139 HD2 -0.21 -0.02 -0.30 -0.04 7.15 6.58 1nfzA1 TYR 139 HE2 0.16 -0.01 -0.09 -0.04 6.85 6.87 1nfzA1 GLN 140 H 0.18 0.77 0.31 -0.55 8.47 9.18 1nfzA1 GLN 140 HA -0.00 0.09 0.79 -0.75 4.36 4.48 1nfzA1 GLN 140 HB2 -0.06 0.03 -0.23 -0.04 2.15 1.85 1nfzA1 GLN 140 HB3 -0.09 -0.04 0.02 -0.04 2.02 1.87 1nfzA1 GLN 140 HG2 -0.13 -0.04 -0.11 -0.04 2.40 2.08 1nfzA1 GLN 140 HG3 0.00 0.08 -0.33 -0.04 2.39 2.10 1nfzA1 GLN 140 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 1nfzA1 GLN 140 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1nfzA1 TRP 141 H 0.28 0.15 0.13 -0.55 7.97 7.98 1nfzA1 TRP 141 HA 0.07 0.27 0.91 -0.75 4.62 5.13 1nfzA1 TRP 141 HB2 0.08 -0.02 0.16 -0.04 3.23 3.41 1nfzA1 TRP 141 HB3 0.07 -0.02 -0.03 -0.04 3.23 3.21 1nfzA1 TRP 141 HD1 0.24 0.01 0.00 -0.04 7.22 7.43 1nfzA1 TRP 141 HE1 0.16 0.01 -0.04 -0.04 10.20 10.29 1nfzA1 TRP 141 HE3 0.05 0.05 -0.38 -0.04 7.59 7.27 1nfzA1 TRP 141 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.35 1nfzA1 TRP 141 HZ3 0.05 0.04 -0.13 -0.04 7.13 7.05 1nfzA1 TRP 141 HH2 0.03 0.00 -0.16 -0.04 7.19 7.02 1nfzA1 CYS 142 H 0.19 0.70 0.30 -0.55 8.50 9.14 1nfzA1 CYS 142 HA 0.12 0.18 0.82 -0.75 4.58 4.94 1nfzA1 CYS 142 HB2 0.02 -0.09 0.09 -0.04 2.97 2.95 1nfzA1 CYS 142 HB3 0.02 0.08 -0.13 -0.04 2.97 2.90 1nfzA1 ASP 143 H 0.05 0.17 0.17 -0.55 8.40 8.25 1nfzA1 ASP 143 HA 0.12 0.19 0.76 -0.75 4.63 4.94 1nfzA1 ASP 143 HB2 0.03 -0.03 0.18 -0.04 2.71 2.85 1nfzA1 ASP 143 HB3 0.05 -0.05 0.07 -0.04 2.70 2.74 1nfzA1 LEU 144 H 0.17 0.32 0.25 -0.55 8.37 8.56 1nfzA1 LEU 144 HA 0.12 0.07 0.33 -0.75 4.35 4.12 1nfzA1 LEU 144 HB2 0.36 0.09 0.13 -0.04 1.64 2.18 1nfzA1 LEU 144 HB3 0.18 0.02 0.13 -0.04 1.64 1.93 1nfzA1 LEU 144 HG 0.08 -0.03 -0.23 -0.04 1.64 1.42 1nfzA1 LEU 144 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.01 1nfzA1 LEU 144 HD23 0.15 0.04 -0.20 -0.04 0.89 0.84 1nfzA1 ALA 145 H 0.08 0.11 -0.16 -0.55 8.40 7.88 1nfzA1 ALA 145 HA 0.10 0.11 0.38 -0.75 4.34 4.18 1nfzA1 ALA 145 HB3 0.04 0.02 0.04 -0.04 1.41 1.48 1nfzA1 ASP 146 H 0.03 0.17 -0.30 -0.55 8.40 7.75 1nfzA1 ASP 146 HA -0.04 0.09 0.41 -0.75 4.63 4.34 1nfzA1 ASP 146 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 1nfzA1 ASP 146 HB3 -0.03 0.03 0.02 -0.04 2.70 2.68 1nfzA1 VAL 147 H 0.01 0.34 -0.15 -0.55 8.24 7.89 1nfzA1 VAL 147 HA -0.12 0.06 0.42 -0.75 4.13 3.73 1nfzA1 VAL 147 HB 0.01 0.06 0.08 -0.04 2.12 2.23 1nfzA1 VAL 147 HG13 -0.16 0.01 -0.18 -0.04 0.97 0.59 1nfzA1 VAL 147 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.77 1nfzA1 LEU 148 H 0.02 0.64 -0.07 -0.55 8.37 8.41 1nfzA1 LEU 148 HA -0.09 0.04 0.48 -0.75 4.35 4.03 1nfzA1 LEU 148 HB2 0.03 0.07 0.10 -0.04 1.64 1.80 1nfzA1 LEU 148 HB3 -0.09 0.01 -0.01 -0.04 1.64 1.51 1nfzA1 LEU 148 HG 0.01 0.13 0.04 -0.04 1.64 1.78 1nfzA1 LEU 148 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.79 1nfzA1 LEU 148 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.74 1nfzA1 HIS 149 H 0.18 0.45 -0.25 -0.55 8.41 8.24 1nfzA1 HIS 149 HA -0.05 0.04 0.45 -0.75 4.63 4.32 1nfzA1 HIS 149 HB2 -0.04 0.09 0.16 -0.04 3.26 3.43 1nfzA1 HIS 149 HB3 -0.03 -0.04 0.01 -0.04 3.20 3.09 1nfzA1 HIS 149 HD2 -0.02 -0.01 -0.00 -0.04 6.97 6.90 1nfzA1 HIS 149 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.63 1nfzA1 GLY 150 H -0.00 0.47 -0.23 -0.55 8.43 8.12 1nfzA1 GLY 150 HA2 0.01 -0.00 0.43 -0.51 4.01 3.93 1nfzA1 GLY 150 HA3 0.02 0.04 0.26 -0.51 4.01 3.82 1nfzA1 ILE 151 H -0.24 0.69 -0.13 -0.55 8.25 8.02 1nfzA1 ILE 151 HA -0.18 0.02 0.20 -0.75 4.18 3.47 1nfzA1 ILE 151 HB -0.20 0.07 0.11 -0.04 1.89 1.83 1nfzA1 ILE 151 HG12 -0.54 -0.03 -0.12 -0.04 1.49 0.76 1nfzA1 ILE 151 HG13 -0.93 0.03 -0.07 -0.04 1.21 0.19 1nfzA1 ILE 151 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.60 1nfzA1 ILE 151 HD13 -0.15 -0.03 -0.19 -0.04 0.88 0.48 1nfzA1 ASP 152 H -0.10 0.55 -0.34 -0.55 8.40 7.96 1nfzA1 ASP 152 HA -0.07 0.00 0.28 -0.75 4.63 4.09 1nfzA1 ASP 152 HB2 -0.13 0.04 0.13 -0.04 2.71 2.72 1nfzA1 ASP 152 HB3 -0.09 -0.07 -0.03 -0.04 2.70 2.47 1nfzA1 ALA 153 H -0.05 0.48 -0.20 -0.55 8.40 8.08 1nfzA1 ALA 153 HA -0.01 0.06 0.63 -0.75 4.34 4.28 1nfzA1 ALA 153 HB3 -0.01 -0.04 0.08 -0.04 1.41 1.40 1nfzA1 THR 154 H -0.14 0.75 -0.09 -0.55 8.28 8.25 1nfzA1 THR 154 HA -0.50 0.18 0.96 -0.75 4.39 4.28 1nfzA1 THR 154 HB -1.88 -0.10 0.11 -0.04 4.32 2.41 1nfzA1 THR 154 HG23 -0.09 -0.01 -0.17 -0.04 1.22 0.91 1nfzA1 PRO 155 HA 0.01 0.05 0.38 -0.51 4.44 4.36 1nfzA1 PRO 155 HB2 0.04 -0.06 -0.04 -0.04 2.28 2.18 1nfzA1 PRO 155 HB3 -0.02 0.14 0.10 -0.04 2.02 2.20 1nfzA1 PRO 155 HG2 0.13 -0.08 0.04 -0.04 2.03 2.08 1nfzA1 PRO 155 HG3 0.04 0.06 0.02 -0.04 2.03 2.10 1nfzA1 PRO 155 HD2 -0.06 0.10 0.01 -0.04 3.68 3.69 1nfzA1 PRO 155 HD3 -0.07 0.31 -0.46 -0.04 3.65 3.39 1nfzA1 TRP 156 H -0.47 0.12 -0.29 -0.55 7.97 6.79 1nfzA1 TRP 156 HA 0.04 0.11 0.36 -0.75 4.62 4.38 1nfzA1 TRP 156 HB2 0.02 0.01 0.04 -0.04 3.23 3.26 1nfzA1 TRP 156 HB3 0.03 -0.01 0.07 -0.04 3.23 3.28 1nfzA1 TRP 156 HD1 0.03 0.02 0.03 -0.04 7.22 7.25 1nfzA1 TRP 156 HE1 0.02 0.07 0.06 -0.04 10.20 10.30 1nfzA1 TRP 156 HE3 -0.03 0.03 -0.47 -0.04 7.59 7.08 1nfzA1 TRP 156 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.40 1nfzA1 TRP 156 HZ3 -0.05 -0.01 -0.07 -0.04 7.13 6.97 1nfzA1 TRP 156 HH2 -0.02 -0.02 -0.03 -0.04 7.19 7.08 1nfzA1 ALA 157 H -0.73 0.49 -0.52 -0.55 8.40 7.10 1nfzA1 ALA 157 HA -0.06 0.06 0.55 -0.75 4.34 4.14 1nfzA1 ALA 157 HB3 -0.91 -0.00 0.06 -0.04 1.41 0.51 1nfzA1 PHE 158 H -0.04 0.50 -0.34 -0.55 8.34 7.90 1nfzA1 PHE 158 HA -0.05 0.19 0.90 -0.75 4.62 4.91 1nfzA1 PHE 158 HB2 -0.18 0.12 -0.01 -0.04 3.15 3.05 1nfzA1 PHE 158 HB3 -0.20 -0.13 -0.00 -0.04 3.06 2.69 1nfzA1 PHE 158 HD2 -0.15 0.06 -0.18 -0.04 7.28 6.97 1nfzA1 PHE 158 HE2 -0.26 -0.01 -0.25 -0.04 7.38 6.82 1nfzA1 PHE 158 HZ -0.24 -0.06 -0.12 -0.04 7.32 6.86 1nfzA1 SER 159 H -0.27 0.47 0.29 -0.55 8.46 8.41 1nfzA1 SER 159 HA -0.53 0.17 0.49 -0.75 4.49 3.86 1nfzA1 SER 159 HB2 -2.83 -0.04 0.08 -0.04 3.95 1.12 1nfzA1 SER 159 HB3 -1.13 0.18 0.06 -0.04 3.93 3.00 1nfzA1 PRO 160 HA -0.10 0.14 0.42 -0.51 4.44 4.39 1nfzA1 PRO 160 HB2 0.04 0.02 -0.05 -0.04 2.28 2.24 1nfzA1 PRO 160 HB3 0.08 0.09 0.10 -0.04 2.02 2.25 1nfzA1 PRO 160 HG2 -0.26 -0.03 0.01 -0.04 2.03 1.71 1nfzA1 PRO 160 HG3 0.24 0.12 0.05 -0.04 2.03 2.40 1nfzA1 PRO 160 HD2 -1.22 0.04 0.20 -0.04 3.68 2.66 1nfzA1 PRO 160 HD3 -0.12 0.28 0.20 -0.04 3.65 3.97 1nfzA1 TRP 161 H -0.59 0.13 -0.26 -0.55 7.97 6.70 1nfzA1 TRP 161 HA -0.34 0.11 0.38 -0.75 4.62 4.03 1nfzA1 TRP 161 HB2 -0.49 0.04 -0.08 -0.04 3.23 2.65 1nfzA1 TRP 161 HB3 -1.07 0.04 -0.06 -0.04 3.23 2.10 1nfzA1 TRP 161 HD1 -0.25 -0.00 -0.30 -0.04 7.22 6.63 1nfzA1 TRP 161 HE1 -0.25 0.02 -0.09 -0.04 10.20 9.84 1nfzA1 TRP 161 HE3 -0.78 -0.02 -0.08 -0.04 7.59 6.67 1nfzA1 TRP 161 HZ2 -0.16 0.07 -0.07 -0.04 7.44 7.23 1nfzA1 TRP 161 HZ3 -2.03 0.01 -0.12 -0.04 7.13 4.95 1nfzA1 TRP 161 HH2 -0.06 0.13 -0.11 -0.04 7.19 7.11 1nfzA1 MET 162 H -1.09 0.09 -0.26 -0.55 8.47 6.67 1nfzA1 MET 162 HA -0.05 0.01 0.42 -0.75 4.52 4.15 1nfzA1 MET 162 HB2 -0.57 -0.16 0.16 -0.04 2.15 1.54 1nfzA1 MET 162 HB3 -0.36 0.24 0.05 -0.04 2.03 1.92 1nfzA1 MET 162 HG2 -0.10 0.04 -0.19 -0.04 2.63 2.34 1nfzA1 MET 162 HG3 -0.58 -0.09 -0.00 -0.04 2.56 1.85 1nfzA1 MET 162 HE3 -0.37 0.01 -0.22 -0.04 2.10 1.48 1nfzA1 VAL 163 H -0.21 0.50 -0.30 -0.55 8.24 7.69 1nfzA1 VAL 163 HA -0.07 0.02 0.30 -0.75 4.13 3.62 1nfzA1 VAL 163 HB -0.04 0.08 0.11 -0.04 2.12 2.23 1nfzA1 VAL 163 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1nfzA1 VAL 163 HG23 -0.04 0.05 -0.04 -0.04 0.95 0.88 1nfzA1 MET 164 H -0.03 0.54 -0.14 -0.55 8.47 8.29 1nfzA1 MET 164 HA 0.05 0.03 0.33 -0.75 4.52 4.17 1nfzA1 MET 164 HB2 0.08 0.03 0.06 -0.04 2.15 2.27 1nfzA1 MET 164 HB3 0.26 -0.04 0.02 -0.04 2.03 2.23 1nfzA1 MET 164 HG2 0.11 -0.05 0.02 -0.04 2.63 2.68 1nfzA1 MET 164 HG3 0.05 0.53 0.18 -0.04 2.56 3.27 1nfzA1 MET 164 HE3 0.12 -0.02 -0.27 -0.04 2.10 1.89 1nfzA1 GLN 165 H -0.14 0.57 -0.21 -0.55 8.47 8.14 1nfzA1 GLN 165 HA -0.02 -0.02 0.45 -0.75 4.36 4.03 1nfzA1 GLN 165 HB2 0.26 0.08 0.06 -0.04 2.15 2.52 1nfzA1 GLN 165 HB3 0.04 -0.08 -0.05 -0.04 2.02 1.89 1nfzA1 GLN 165 HG2 -0.92 -0.06 -0.02 -0.04 2.40 1.37 1nfzA1 GLN 165 HG3 -0.67 0.21 0.06 -0.04 2.39 1.95 1nfzA1 GLN 165 HE21 0.08 -0.06 -0.17 -0.04 6.97 6.78 1nfzA1 GLN 165 HE22 -0.35 0.01 -0.14 -0.04 7.69 7.17 1nfzA1 ALA 166 H 0.02 0.52 -0.27 -0.55 8.40 8.13 1nfzA1 ALA 166 HA -0.26 -0.01 0.32 -0.75 4.34 3.64 1nfzA1 ALA 166 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 1nfzA1 THR 167 H -0.05 0.35 -0.35 -0.55 8.28 7.68 1nfzA1 THR 167 HA -0.08 0.12 0.61 -0.75 4.39 4.29 1nfzA1 THR 167 HB -0.03 -0.09 0.07 -0.04 4.32 4.24 1nfzA1 THR 167 HG23 -0.04 0.04 -0.08 -0.04 1.22 1.09 1nfzA1 ASN 168 H -0.09 0.31 -0.34 -0.55 8.53 7.87 1nfzA1 ASN 168 HA -0.12 0.04 0.70 -0.75 4.76 4.63 1nfzA1 ASN 168 HB2 -0.19 0.14 0.15 -0.04 2.88 2.94 1nfzA1 ASN 168 HB3 -0.44 0.11 0.19 -0.04 2.79 2.61 1nfzA1 ASN 168 HD21 -0.27 -0.02 0.05 -0.04 7.03 6.74 1nfzA1 ASN 168 HD22 -0.15 0.11 0.08 -0.04 7.74 7.74 1nfzA1 ARG 169 H -0.12 0.16 0.19 -0.55 8.46 8.13 1nfzA1 ARG 169 HA -0.11 0.14 0.25 -0.75 4.34 3.87 1nfzA1 ARG 169 HB2 -0.09 -0.06 0.19 -0.04 1.90 1.90 1nfzA1 ARG 169 HB3 -0.08 0.01 -0.01 -0.04 1.80 1.68 1nfzA1 ARG 169 HG2 -0.06 0.03 0.06 -0.04 1.67 1.65 1nfzA1 ARG 169 HG3 -0.06 0.07 0.11 -0.04 1.67 1.75 1nfzA1 ARG 169 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.13 1nfzA1 ARG 169 HD3 -0.04 0.02 0.03 -0.04 3.22 3.19 1nfzA1 GLU 170 H -0.20 0.07 -0.07 -0.55 8.60 7.86 1nfzA1 GLU 170 HA -0.11 0.11 0.51 -0.75 4.29 4.04 1nfzA1 GLU 170 HB2 -0.11 0.01 0.08 -0.04 2.09 2.03 1nfzA1 GLU 170 HB3 -0.19 -0.03 0.12 -0.04 1.99 1.84 1nfzA1 GLU 170 HG2 -0.08 -0.00 -0.02 -0.04 2.34 2.19 1nfzA1 GLU 170 HG3 -0.11 0.09 -0.23 -0.04 2.34 2.05 1nfzA1 ALA 171 H -0.35 0.02 -0.16 -0.55 8.40 7.37 1nfzA1 ALA 171 HA -0.20 0.20 0.45 -0.75 4.34 4.04 1nfzA1 ALA 171 HB3 -0.32 0.03 0.09 -0.04 1.41 1.17 1nfzA1 ARG 172 H -0.21 0.58 -0.31 -0.55 8.46 7.97 1nfzA1 ARG 172 HA -0.25 -0.02 0.35 -0.75 4.34 3.67 1nfzA1 ARG 172 HB2 -0.17 0.31 0.04 -0.04 1.90 2.04 1nfzA1 ARG 172 HB3 -0.13 0.04 0.03 -0.04 1.80 1.70 1nfzA1 ARG 172 HG2 -0.11 -0.11 -0.09 -0.04 1.67 1.32 1nfzA1 ARG 172 HG3 -0.15 -0.06 0.06 -0.04 1.67 1.49 1nfzA1 ARG 172 HD2 -0.10 -0.01 -0.04 -0.04 3.22 3.03 1nfzA1 ARG 172 HD3 -0.09 -0.10 -0.04 -0.04 3.22 2.95 1nfzA1 LYS 173 H -0.13 0.37 -0.23 -0.55 8.42 7.88 1nfzA1 LYS 173 HA -0.07 0.01 0.44 -0.75 4.32 3.95 1nfzA1 LYS 173 HB2 -0.08 0.12 0.25 -0.04 1.87 2.11 1nfzA1 LYS 173 HB3 -0.06 -0.05 0.01 -0.04 1.79 1.65 1nfzA1 LYS 173 HG2 -0.06 -0.04 0.05 -0.04 1.46 1.37 1nfzA1 LYS 173 HG3 -0.08 0.18 0.09 -0.04 1.46 1.61 1nfzA1 LYS 173 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.59 1nfzA1 LYS 173 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.55 1nfzA1 LYS 173 HE2 -0.05 0.03 -0.01 -0.04 2.99 2.92 1nfzA1 LYS 173 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1nfzA1 ARG 174 H -0.11 0.61 -0.04 -0.55 8.46 8.37 1nfzA1 ARG 174 HA -0.03 0.01 0.46 -0.75 4.34 4.02 1nfzA1 ARG 174 HB2 -0.09 0.13 0.19 -0.04 1.90 2.09 1nfzA1 ARG 174 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.75 1nfzA1 ARG 174 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.65 1nfzA1 ARG 174 HG3 -0.04 -0.09 0.01 -0.04 1.67 1.51 1nfzA1 ARG 174 HD2 -0.06 -0.11 0.00 -0.04 3.22 3.01 1nfzA1 ARG 174 HD3 -0.09 0.16 -0.00 -0.04 3.22 3.25 1nfzA1 LEU 175 H -0.17 0.69 -0.11 -0.55 8.37 8.23 1nfzA1 LEU 175 HA -0.13 0.02 0.51 -0.75 4.35 3.99 1nfzA1 LEU 175 HB2 -0.24 0.11 0.13 -0.04 1.64 1.59 1nfzA1 LEU 175 HB3 -0.11 -0.09 -0.05 -0.04 1.64 1.34 1nfzA1 LEU 175 HG -0.48 0.17 -0.01 -0.04 1.64 1.28 1nfzA1 LEU 175 HD13 -1.25 -0.02 -0.14 -0.04 0.93 -0.52 1nfzA1 LEU 175 HD23 -0.45 -0.03 -0.05 -0.04 0.89 0.33 1nfzA1 SER 176 H -0.08 0.61 -0.20 -0.55 8.46 8.25 1nfzA1 SER 176 HA -0.00 -0.07 0.39 -0.75 4.49 4.06 1nfzA1 SER 176 HB2 -0.05 0.12 0.21 -0.04 3.95 4.19 1nfzA1 SER 176 HB3 -0.02 -0.09 0.03 -0.04 3.93 3.81 1nfzA1 ALA 177 H -0.04 0.89 0.04 -0.55 8.40 8.75 1nfzA1 ALA 177 HA -0.04 -0.02 0.45 -0.75 4.34 3.98 1nfzA1 ALA 177 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.40 1nfzA1 PHE 178 H 0.05 0.48 -0.45 -0.55 8.34 7.87 1nfzA1 PHE 178 HA -0.16 -0.06 0.29 -0.75 4.62 3.94 1nfzA1 PHE 178 HB2 -0.22 0.25 0.20 -0.04 3.15 3.35 1nfzA1 PHE 178 HB3 -0.64 0.06 0.02 -0.04 3.06 2.46 1nfzA1 PHE 178 HD2 -0.48 0.03 -0.13 -0.04 7.28 6.66 1nfzA1 PHE 178 HE2 0.06 -0.00 -0.20 -0.04 7.38 7.20 1nfzA1 PHE 178 HZ 0.09 -0.10 -0.28 -0.04 7.32 6.98 1nfzA1 THR 179 H -0.11 0.29 -0.42 -0.55 8.28 7.49 1nfzA1 THR 179 HA -0.14 0.27 0.75 -0.75 4.39 4.51 1nfzA1 THR 179 HB 0.03 -0.05 0.15 -0.04 4.32 4.41 1nfzA1 THR 179 HG23 -0.19 -0.03 -0.23 -0.04 1.22 0.74