============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 3 0.900 -10.880 12.949 14.642 -99.200 -91.000 PHE 12 1.000 -14.029 4.522 -2.629 -99.200 -91.000 TYR 21 0.840 0.145 -1.255 13.952 -99.200 -91.000 TYR 72 0.840 5.744 4.794 34.054 -99.200 -91.000 HIS 83 0.900 14.652 8.835 43.472 -99.200 -91.000 HIS 84 0.900 17.052 1.940 45.788 -99.200 -91.000 HIS 87 0.900 22.187 2.407 40.354 -99.200 -91.000 HIS 92 0.900 19.759 -5.315 32.786 -99.200 -91.000 TRP 122 1.040 -5.676 16.922 38.990 -99.200 -91.000 TRP6 122 1.020 -3.368 16.424 38.853 -99.200 -91.000 PHE 123 1.000 -9.693 16.938 29.081 -99.200 -91.000 PHE 144 1.000 -3.191 8.911 36.763 -99.200 -91.000 HIS 145 0.900 -11.699 5.995 38.073 -99.200 -91.000 PHE 175 1.000 -6.845 1.999 31.215 -99.200 -91.000 HIS 177 0.900 -8.167 -2.465 36.080 -99.200 -91.000 HIS 178 0.900 -2.288 -2.671 40.496 -99.200 -91.000 TRP 187 1.040 -2.803 -2.765 22.196 -99.200 -91.000 TRP6 187 1.020 -1.474 -2.466 24.132 -99.200 -91.000 TYR 190 0.840 -1.734 -11.810 28.399 -99.200 -91.000 TRP 202 1.040 5.681 -22.772 27.551 -99.200 -91.000 TRP6 202 1.020 6.522 -22.234 25.409 -99.200 -91.000 PHE 211 1.000 14.495 -17.359 39.568 -99.200 -91.000 PHE 212 1.000 11.688 -18.781 33.510 -99.200 -91.000 PHE 215 1.000 3.653 -7.443 26.585 -99.200 -91.000 TYR 222 0.840 -7.747 -1.509 13.261 -99.200 -91.000 PHE 226 1.000 4.081 -8.869 20.910 -99.200 -91.000 TRP 230 1.040 6.699 -18.401 28.180 -99.200 -91.000 TRP6 230 1.020 5.504 -18.222 30.214 -99.200 -91.000 PHE 231 1.000 9.116 -9.981 28.065 -99.200 -91.000 HIS 234 0.900 17.689 -11.553 33.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nlfB1 ALA 2 HA -0.06 -0.06 0.19 -0.75 4.34 3.66 1nlfB1 ALA 2 HB3 -0.10 0.03 -0.06 -0.04 1.41 1.23 1nlfB1 THR 3 H -0.17 0.20 0.10 -0.55 8.28 7.86 1nlfB1 THR 3 HA -0.10 0.16 0.97 -0.75 4.39 4.66 1nlfB1 THR 3 HB -0.04 0.01 -0.03 -0.04 4.32 4.21 1nlfB1 THR 3 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 1nlfB1 HIS 4 H 0.02 0.17 0.14 -0.55 8.41 8.20 1nlfB1 HIS 4 HA -0.01 0.21 0.91 -0.75 4.63 4.99 1nlfB1 HIS 4 HB2 -0.01 -0.06 -0.03 -0.04 3.26 3.13 1nlfB1 HIS 4 HB3 -0.01 0.07 -0.00 -0.04 3.20 3.21 1nlfB1 HIS 4 HD2 -0.00 -0.02 -0.13 -0.04 6.97 6.78 1nlfB1 HIS 4 HE1 -0.01 0.09 -0.07 -0.04 7.75 7.72 1nlfB1 LYS 5 H 0.08 0.16 0.14 -0.55 8.42 8.25 1nlfB1 LYS 5 HA 0.02 0.12 0.70 -0.75 4.32 4.41 1nlfB1 LYS 5 HB2 0.01 0.00 0.08 -0.04 1.87 1.93 1nlfB1 LYS 5 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 1nlfB1 LYS 5 HG2 0.01 0.00 -0.04 -0.04 1.46 1.39 1nlfB1 LYS 5 HG3 0.01 0.01 -0.00 -0.04 1.46 1.44 1nlfB1 LYS 5 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1nlfB1 LYS 5 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1nlfB1 LYS 5 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1nlfB1 LYS 5 HE3 -0.00 0.05 -0.00 -0.04 2.99 2.99 1nlfB1 PRO 6 HA -0.01 0.03 0.38 -0.51 4.44 4.33 1nlfB1 PRO 6 HB2 -0.01 -0.01 -0.04 -0.04 2.28 2.18 1nlfB1 PRO 6 HB3 -0.01 0.01 0.09 -0.04 2.02 2.06 1nlfB1 PRO 6 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 1nlfB1 PRO 6 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1nlfB1 PRO 6 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 1nlfB1 PRO 6 HD3 0.01 0.19 0.25 -0.04 3.65 4.06 1nlfB1 ILE 7 H -0.04 0.08 0.15 -0.55 8.25 7.89 1nlfB1 ILE 7 HA -0.05 0.17 0.54 -0.75 4.18 4.09 1nlfB1 ILE 7 HB -0.07 -0.07 0.07 -0.04 1.89 1.78 1nlfB1 ILE 7 HG12 -0.05 -0.04 0.07 -0.04 1.49 1.43 1nlfB1 ILE 7 HG13 -0.07 0.01 0.01 -0.04 1.21 1.12 1nlfB1 ILE 7 HG23 -0.09 -0.00 -0.22 -0.04 0.93 0.57 1nlfB1 ILE 7 HD13 -0.06 0.05 -0.05 -0.04 0.88 0.78 1nlfB1 ASN 8 H -0.06 0.23 0.12 -0.55 8.53 8.28 1nlfB1 ASN 8 HA -0.06 0.09 0.61 -0.75 4.76 4.65 1nlfB1 ASN 8 HB2 -0.04 0.13 0.11 -0.04 2.88 3.04 1nlfB1 ASN 8 HB3 -0.05 0.01 0.21 -0.04 2.79 2.91 1nlfB1 ASN 8 HD21 -0.02 -0.00 0.00 -0.04 7.03 6.97 1nlfB1 ASN 8 HD22 -0.02 0.09 0.01 -0.04 7.74 7.78 1nlfB1 ILE 9 H -0.12 0.29 0.15 -0.55 8.25 8.02 1nlfB1 ILE 9 HA -0.34 0.12 0.29 -0.75 4.18 3.49 1nlfB1 ILE 9 HB -0.17 -0.08 0.13 -0.04 1.89 1.73 1nlfB1 ILE 9 HG12 -0.11 0.09 0.15 -0.04 1.49 1.58 1nlfB1 ILE 9 HG13 -0.10 0.01 0.06 -0.04 1.21 1.14 1nlfB1 ILE 9 HG23 -0.60 0.02 -0.09 -0.04 0.93 0.21 1nlfB1 ILE 9 HD13 -0.14 0.00 -0.03 -0.04 0.88 0.67 1nlfB1 LEU 10 H -0.11 0.11 -0.02 -0.55 8.37 7.80 1nlfB1 LEU 10 HA 0.06 0.09 0.39 -0.75 4.35 4.13 1nlfB1 LEU 10 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 1nlfB1 LEU 10 HB3 0.01 0.06 -0.06 -0.04 1.64 1.61 1nlfB1 LEU 10 HG 0.07 0.04 0.03 -0.04 1.64 1.73 1nlfB1 LEU 10 HD13 0.13 0.00 0.02 -0.04 0.93 1.04 1nlfB1 LEU 10 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1nlfB1 GLU 11 H -0.06 0.06 -0.36 -0.55 8.60 7.69 1nlfB1 GLU 11 HA 0.00 0.04 0.45 -0.75 4.29 4.03 1nlfB1 GLU 11 HB2 -0.04 0.09 0.08 -0.04 2.09 2.18 1nlfB1 GLU 11 HB3 -0.02 0.06 -0.00 -0.04 1.99 1.98 1nlfB1 GLU 11 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 1nlfB1 GLU 11 HG3 -0.02 -0.11 0.00 -0.04 2.34 2.17 1nlfB1 ALA 12 H -0.13 0.38 -0.12 -0.55 8.40 7.99 1nlfB1 ALA 12 HA -0.04 0.07 0.37 -0.75 4.34 3.99 1nlfB1 ALA 12 HB3 -0.17 -0.00 0.06 -0.04 1.41 1.26 1nlfB1 PHE 13 H -0.07 0.31 -0.27 -0.55 8.34 7.76 1nlfB1 PHE 13 HA -0.00 0.04 0.46 -0.75 4.62 4.36 1nlfB1 PHE 13 HB2 -0.00 0.09 0.18 -0.04 3.15 3.38 1nlfB1 PHE 13 HB3 -0.00 -0.05 -0.03 -0.04 3.06 2.94 1nlfB1 PHE 13 HD2 -0.00 0.01 -0.05 -0.04 7.28 7.19 1nlfB1 PHE 13 HE2 -0.00 -0.03 -0.05 -0.04 7.38 7.26 1nlfB1 PHE 13 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.21 1nlfB1 ALA 14 H 0.13 0.38 -0.01 -0.55 8.40 8.36 1nlfB1 ALA 14 HA 0.07 0.03 0.48 -0.75 4.34 4.16 1nlfB1 ALA 14 HB3 0.05 -0.05 0.08 -0.04 1.41 1.45 1nlfB1 ALA 15 H 0.03 0.62 0.04 -0.55 8.40 8.55 1nlfB1 ALA 15 HA 0.02 0.00 0.66 -0.75 4.34 4.27 1nlfB1 ALA 15 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 1nlfB1 ALA 16 H 0.01 0.02 0.13 -0.55 8.40 8.02 1nlfB1 ALA 16 HA 0.02 0.14 0.52 -0.75 4.34 4.27 1nlfB1 ALA 16 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1nlfB1 PRO 17 HA -0.02 0.07 0.43 -0.51 4.44 4.42 1nlfB1 PRO 17 HB2 -0.03 0.06 -0.01 -0.04 2.28 2.25 1nlfB1 PRO 17 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 1nlfB1 PRO 17 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.03 1nlfB1 PRO 17 HG3 0.00 -0.01 0.08 -0.04 2.03 2.05 1nlfB1 PRO 17 HD2 0.01 -0.02 0.22 -0.04 3.68 3.85 1nlfB1 PRO 17 HD3 0.02 0.28 0.24 -0.04 3.65 4.15 1nlfB1 PRO 18 HA -0.02 0.05 0.40 -0.51 4.44 4.37 1nlfB1 PRO 18 HB2 -0.04 0.01 -0.01 -0.04 2.28 2.20 1nlfB1 PRO 18 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 1nlfB1 PRO 18 HG2 -0.03 -0.01 0.06 -0.04 2.03 2.01 1nlfB1 PRO 18 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1nlfB1 PRO 18 HD2 -0.04 0.04 0.16 -0.04 3.68 3.80 1nlfB1 PRO 18 HD3 -0.02 0.16 0.20 -0.04 3.65 3.95 1nlfB1 PRO 19 HA -0.01 -0.03 0.43 -0.51 4.44 4.32 1nlfB1 PRO 19 HB2 0.01 0.03 0.03 -0.04 2.28 2.30 1nlfB1 PRO 19 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 1nlfB1 PRO 19 HG2 0.01 -0.00 0.08 -0.04 2.03 2.07 1nlfB1 PRO 19 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1nlfB1 PRO 19 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 1nlfB1 PRO 19 HD3 -0.01 0.12 0.19 -0.04 3.65 3.92 1nlfB1 LEU 20 H -0.05 0.02 0.15 -0.55 8.37 7.93 1nlfB1 LEU 20 HA -0.21 0.08 0.39 -0.75 4.35 3.86 1nlfB1 LEU 20 HB2 -0.16 -0.07 0.12 -0.04 1.64 1.48 1nlfB1 LEU 20 HB3 -0.84 -0.01 -0.17 -0.04 1.64 0.58 1nlfB1 LEU 20 HG -0.36 0.02 -0.01 -0.04 1.64 1.25 1nlfB1 LEU 20 HD13 -0.21 0.03 -0.01 -0.04 0.93 0.70 1nlfB1 LEU 20 HD23 -0.27 -0.02 -0.03 -0.04 0.89 0.53 1nlfB1 ASP 21 H -0.24 0.15 0.15 -0.55 8.40 7.91 1nlfB1 ASP 21 HA -0.09 0.13 0.71 -0.75 4.63 4.62 1nlfB1 ASP 21 HB2 -0.08 0.07 0.06 -0.04 2.71 2.72 1nlfB1 ASP 21 HB3 -0.12 -0.02 0.21 -0.04 2.70 2.72 1nlfB1 TYR 22 H 0.08 0.22 0.09 -0.55 8.29 8.13 1nlfB1 TYR 22 HA -0.08 0.20 0.94 -0.75 4.56 4.86 1nlfB1 TYR 22 HB2 -0.03 -0.01 0.02 -0.04 3.06 3.00 1nlfB1 TYR 22 HB3 -0.08 0.21 -0.08 -0.04 2.98 2.99 1nlfB1 TYR 22 HD2 -0.01 0.06 -0.31 -0.04 7.15 6.85 1nlfB1 TYR 22 HE2 0.08 0.03 -0.22 -0.04 6.85 6.69 1nlfB1 VAL 23 H -0.08 0.34 0.18 -0.55 8.24 8.13 1nlfB1 VAL 23 HA -0.05 0.16 0.51 -0.75 4.13 3.99 1nlfB1 VAL 23 HB -0.11 -0.01 0.07 -0.04 2.12 2.04 1nlfB1 VAL 23 HG13 -0.25 0.02 -0.17 -0.04 0.97 0.53 1nlfB1 VAL 23 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.69 1nlfB1 LEU 24 H -0.19 0.25 0.03 -0.55 8.37 7.91 1nlfB1 LEU 24 HA -0.10 0.22 0.57 -0.75 4.35 4.29 1nlfB1 LEU 24 HB2 -0.71 -0.08 -0.14 -0.04 1.64 0.67 1nlfB1 LEU 24 HB3 -0.21 0.02 -0.05 -0.04 1.64 1.36 1nlfB1 LEU 24 HG -0.21 0.07 -0.53 -0.04 1.64 0.93 1nlfB1 LEU 24 HD13 -0.33 -0.03 -0.20 -0.04 0.93 0.33 1nlfB1 LEU 24 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.76 1nlfB1 PRO 25 HA -0.15 0.02 0.39 -0.51 4.44 4.19 1nlfB1 PRO 25 HB2 -0.65 -0.01 0.06 -0.04 2.28 1.64 1nlfB1 PRO 25 HB3 -0.30 0.05 0.04 -0.04 2.02 1.76 1nlfB1 PRO 25 HG2 -0.37 0.01 0.04 -0.04 2.03 1.66 1nlfB1 PRO 25 HG3 -0.06 0.06 0.03 -0.04 2.03 2.02 1nlfB1 PRO 25 HD2 -0.05 0.06 0.09 -0.04 3.68 3.74 1nlfB1 PRO 25 HD3 -0.05 0.22 0.10 -0.04 3.65 3.87 1nlfB1 ASN 26 H -0.34 0.12 0.15 -0.55 8.53 7.91 1nlfB1 ASN 26 HA -0.04 0.07 0.32 -0.75 4.76 4.35 1nlfB1 ASN 26 HB2 0.40 0.23 0.07 -0.04 2.88 3.54 1nlfB1 ASN 26 HB3 0.26 -0.08 0.19 -0.04 2.79 3.12 1nlfB1 ASN 26 HD21 0.02 0.34 -0.30 -0.04 7.03 7.04 1nlfB1 ASN 26 HD22 0.02 0.34 0.20 -0.04 7.74 8.26 1nlfB1 MET 27 H -0.09 0.58 -0.51 -0.55 8.47 7.90 1nlfB1 MET 27 HA -0.15 0.15 0.95 -0.75 4.52 4.71 1nlfB1 MET 27 HB2 -2.64 0.03 -0.19 -0.04 2.15 -0.69 1nlfB1 MET 27 HB3 -0.81 -0.14 -0.04 -0.04 2.03 0.99 1nlfB1 MET 27 HG2 -0.38 0.14 -0.36 -0.04 2.63 1.99 1nlfB1 MET 27 HG3 -0.48 -0.01 -0.11 -0.04 2.56 1.91 1nlfB1 MET 27 HE3 -0.16 0.00 -0.38 -0.04 2.10 1.53 1nlfB1 VAL 28 H 0.03 0.13 0.06 -0.55 8.24 7.91 1nlfB1 VAL 28 HA -0.23 0.14 0.47 -0.75 4.13 3.75 1nlfB1 VAL 28 HB -0.01 -0.04 0.03 -0.04 2.12 2.06 1nlfB1 VAL 28 HG13 -0.16 0.08 -0.08 -0.04 0.97 0.77 1nlfB1 VAL 28 HG23 -0.00 -0.02 -0.05 -0.04 0.95 0.84 1nlfB1 ALA 29 H -0.16 0.78 0.41 -0.55 8.40 8.89 1nlfB1 ALA 29 HA -0.10 -0.06 0.44 -0.75 4.34 3.86 1nlfB1 ALA 29 HB3 -0.08 0.02 0.07 -0.04 1.41 1.38 1nlfB1 GLY 30 H -0.06 0.08 0.15 -0.55 8.43 8.05 1nlfB1 GLY 30 HA2 -0.03 0.14 -0.03 -0.51 4.01 3.59 1nlfB1 GLY 30 HA3 -0.02 0.13 0.58 -0.51 4.01 4.18 1nlfB1 THR 31 H -0.05 0.12 0.02 -0.55 8.28 7.82 1nlfB1 THR 31 HA 0.02 0.22 0.87 -0.75 4.39 4.74 1nlfB1 THR 31 HB 0.04 -0.13 0.16 -0.04 4.32 4.34 1nlfB1 THR 31 HG23 0.01 0.02 -0.27 -0.04 1.22 0.95 1nlfB1 VAL 32 H 0.05 0.13 0.21 -0.55 8.24 8.08 1nlfB1 VAL 32 HA 0.03 0.35 1.04 -0.75 4.13 4.80 1nlfB1 VAL 32 HB 0.10 -0.04 0.13 -0.04 2.12 2.27 1nlfB1 VAL 32 HG13 0.21 -0.01 -0.05 -0.04 0.97 1.08 1nlfB1 VAL 32 HG23 0.07 0.01 -0.21 -0.04 0.95 0.77 1nlfB1 GLY 33 H 0.02 0.68 0.53 -0.55 8.43 9.11 1nlfB1 GLY 33 HA2 0.16 0.13 0.90 -0.51 4.01 4.69 1nlfB1 GLY 33 HA3 0.35 0.00 0.32 -0.51 4.01 4.17 1nlfB1 ALA 34 H 0.05 0.60 0.39 -0.55 8.40 8.90 1nlfB1 ALA 34 HA -0.54 0.24 1.12 -0.75 4.34 4.41 1nlfB1 ALA 34 HB3 -0.74 -0.01 -0.01 -0.04 1.41 0.61 1nlfB1 LEU 35 H -0.10 0.57 0.29 -0.55 8.37 8.58 1nlfB1 LEU 35 HA -0.01 0.17 0.79 -0.75 4.35 4.54 1nlfB1 LEU 35 HB2 0.15 0.07 -0.10 -0.04 1.64 1.72 1nlfB1 LEU 35 HB3 0.06 -0.05 0.06 -0.04 1.64 1.67 1nlfB1 LEU 35 HG 0.08 -0.12 -0.26 -0.04 1.64 1.29 1nlfB1 LEU 35 HD13 0.15 0.04 -0.24 -0.04 0.93 0.84 1nlfB1 LEU 35 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.79 1nlfB1 VAL 36 H 0.03 0.80 0.37 -0.55 8.24 8.89 1nlfB1 VAL 36 HA 0.10 0.24 1.19 -0.75 4.13 4.90 1nlfB1 VAL 36 HB 0.07 0.04 0.06 -0.04 2.12 2.26 1nlfB1 VAL 36 HG13 0.14 -0.00 -0.08 -0.04 0.97 0.99 1nlfB1 VAL 36 HG23 0.08 0.01 -0.19 -0.04 0.95 0.81 1nlfB1 SER 37 H 0.07 0.42 0.38 -0.55 8.46 8.79 1nlfB1 SER 37 HA 0.09 0.14 0.48 -0.75 4.49 4.44 1nlfB1 SER 37 HB2 0.12 0.28 0.32 -0.04 3.95 4.62 1nlfB1 SER 37 HB3 0.12 0.07 -0.12 -0.04 3.93 3.96 1nlfB1 PRO 38 HA 0.03 -0.04 0.59 -0.51 4.44 4.51 1nlfB1 PRO 38 HB2 0.03 0.08 0.04 -0.04 2.28 2.39 1nlfB1 PRO 38 HB3 0.02 0.07 0.15 -0.04 2.02 2.21 1nlfB1 PRO 38 HG2 0.04 0.08 0.13 -0.04 2.03 2.23 1nlfB1 PRO 38 HG3 0.03 0.07 0.12 -0.04 2.03 2.21 1nlfB1 PRO 38 HD2 0.07 0.13 0.27 -0.04 3.68 4.12 1nlfB1 PRO 38 HD3 0.06 0.19 0.29 -0.04 3.65 4.14 1nlfB1 GLY 39 H -0.04 0.12 0.20 -0.55 8.43 8.15 1nlfB1 GLY 39 HA2 -0.03 -0.04 0.45 -0.51 4.01 3.87 1nlfB1 GLY 39 HA3 -0.24 0.08 0.37 -0.51 4.01 3.71 1nlfB1 GLY 40 H 0.03 0.02 0.18 -0.55 8.43 8.12 1nlfB1 GLY 40 HA2 0.02 -0.00 0.33 -0.51 4.01 3.85 1nlfB1 GLY 40 HA3 0.00 0.21 0.53 -0.51 4.01 4.24 1nlfB1 ALA 41 H 0.07 0.34 -0.22 -0.55 8.40 8.03 1nlfB1 ALA 41 HA 0.06 0.17 0.40 -0.75 4.34 4.22 1nlfB1 ALA 41 HB3 0.09 -0.01 -0.02 -0.04 1.41 1.42 1nlfB1 GLY 42 H 0.07 -0.17 -0.22 -0.55 8.43 7.57 1nlfB1 GLY 42 HA2 0.05 0.03 0.15 -0.51 4.01 3.73 1nlfB1 GLY 42 HA3 0.05 0.40 0.86 -0.51 4.01 4.81 1nlfB1 LYS 43 H 0.09 0.01 -0.00 -0.55 8.42 7.96 1nlfB1 LYS 43 HA 0.06 0.17 0.25 -0.75 4.32 4.05 1nlfB1 LYS 43 HB2 0.10 -0.11 0.03 -0.04 1.87 1.86 1nlfB1 LYS 43 HB3 0.07 0.08 -0.09 -0.04 1.79 1.80 1nlfB1 LYS 43 HG2 0.09 0.10 -0.21 -0.04 1.46 1.40 1nlfB1 LYS 43 HG3 0.11 -0.07 -0.10 -0.04 1.46 1.36 1nlfB1 LYS 43 HD2 0.06 0.14 -0.14 -0.04 1.69 1.72 1nlfB1 LYS 43 HD3 0.09 0.02 -0.24 -0.04 1.68 1.50 1nlfB1 LYS 43 HE2 0.02 -0.07 -0.10 -0.04 2.99 2.80 1nlfB1 LYS 43 HE3 -0.07 -0.03 -0.27 -0.04 2.99 2.57 1nlfB1 SER 44 H 0.09 0.03 -0.16 -0.55 8.46 7.88 1nlfB1 SER 44 HA 0.18 0.09 0.29 -0.75 4.49 4.30 1nlfB1 SER 44 HB2 0.07 -0.00 -0.03 -0.04 3.95 3.95 1nlfB1 SER 44 HB3 0.07 0.10 -0.07 -0.04 3.93 3.99 1nlfB1 MET 45 H 0.03 0.08 -0.40 -0.55 8.47 7.63 1nlfB1 MET 45 HA -0.03 0.10 0.44 -0.75 4.52 4.27 1nlfB1 MET 45 HB2 -0.01 -0.03 -0.01 -0.04 2.15 2.06 1nlfB1 MET 45 HB3 -0.02 0.10 0.06 -0.04 2.03 2.13 1nlfB1 MET 45 HG2 -0.04 0.43 -0.25 -0.04 2.63 2.73 1nlfB1 MET 45 HG3 -0.09 -0.06 -0.26 -0.04 2.56 2.11 1nlfB1 MET 45 HE3 -0.01 -0.05 -0.26 -0.04 2.10 1.75 1nlfB1 LEU 46 H -0.03 0.49 -0.05 -0.55 8.37 8.23 1nlfB1 LEU 46 HA -0.17 0.06 0.35 -0.75 4.35 3.84 1nlfB1 LEU 46 HB2 -0.11 0.06 0.01 -0.04 1.64 1.56 1nlfB1 LEU 46 HB3 -0.06 -0.01 0.05 -0.04 1.64 1.59 1nlfB1 LEU 46 HG -0.27 -0.02 -0.29 -0.04 1.64 1.02 1nlfB1 LEU 46 HD13 -0.46 0.01 -0.07 -0.04 0.93 0.36 1nlfB1 LEU 46 HD23 -0.42 -0.01 -0.15 -0.04 0.89 0.27 1nlfB1 ALA 47 H 0.04 0.65 -0.17 -0.55 8.40 8.38 1nlfB1 ALA 47 HA 0.05 0.04 0.29 -0.75 4.34 3.96 1nlfB1 ALA 47 HB3 0.19 -0.01 -0.05 -0.04 1.41 1.50 1nlfB1 LEU 48 H 0.05 0.38 -0.36 -0.55 8.37 7.89 1nlfB1 LEU 48 HA -0.04 0.03 0.38 -0.75 4.35 3.96 1nlfB1 LEU 48 HB2 -0.24 0.00 0.09 -0.04 1.64 1.45 1nlfB1 LEU 48 HB3 -0.09 0.11 0.15 -0.04 1.64 1.77 1nlfB1 LEU 48 HG -0.09 0.02 -0.26 -0.04 1.64 1.26 1nlfB1 LEU 48 HD13 -0.24 -0.01 -0.03 -0.04 0.93 0.62 1nlfB1 LEU 48 HD23 -0.11 -0.02 -0.12 -0.04 0.89 0.61 1nlfB1 GLN 49 H -0.07 0.57 -0.13 -0.55 8.47 8.30 1nlfB1 GLN 49 HA -0.07 0.03 0.43 -0.75 4.36 4.00 1nlfB1 GLN 49 HB2 -0.15 0.09 0.15 -0.04 2.15 2.19 1nlfB1 GLN 49 HB3 -0.14 -0.06 -0.00 -0.04 2.02 1.78 1nlfB1 GLN 49 HG2 -0.12 -0.01 0.02 -0.04 2.40 2.24 1nlfB1 GLN 49 HG3 -0.12 0.08 0.03 -0.04 2.39 2.35 1nlfB1 GLN 49 HE21 -0.26 0.54 0.08 -0.04 6.97 7.29 1nlfB1 GLN 49 HE22 -0.19 -0.09 -0.01 -0.04 7.69 7.36 1nlfB1 LEU 50 H -0.06 0.61 -0.13 -0.55 8.37 8.25 1nlfB1 LEU 50 HA -0.04 0.01 0.40 -0.75 4.35 3.97 1nlfB1 LEU 50 HB2 -0.03 0.08 0.10 -0.04 1.64 1.75 1nlfB1 LEU 50 HB3 -0.02 0.03 -0.13 -0.04 1.64 1.48 1nlfB1 LEU 50 HG -0.02 0.02 -0.06 -0.04 1.64 1.54 1nlfB1 LEU 50 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.74 1nlfB1 LEU 50 HD23 -0.12 -0.00 -0.17 -0.04 0.89 0.56 1nlfB1 ALA 51 H 0.04 0.53 -0.25 -0.55 8.40 8.18 1nlfB1 ALA 51 HA 0.03 0.05 0.35 -0.75 4.34 4.01 1nlfB1 ALA 51 HB3 0.14 0.01 0.01 -0.04 1.41 1.53 1nlfB1 ALA 52 H -0.01 0.53 -0.20 -0.55 8.40 8.18 1nlfB1 ALA 52 HA -0.00 0.05 0.38 -0.75 4.34 4.01 1nlfB1 ALA 52 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 1nlfB1 GLN 53 H -0.02 0.44 -0.29 -0.55 8.47 8.05 1nlfB1 GLN 53 HA -0.01 0.06 0.25 -0.75 4.36 3.91 1nlfB1 GLN 53 HB2 -0.02 -0.03 0.09 -0.04 2.15 2.15 1nlfB1 GLN 53 HB3 -0.01 0.10 0.15 -0.04 2.02 2.21 1nlfB1 GLN 53 HG2 0.00 0.08 -0.32 -0.04 2.40 2.12 1nlfB1 GLN 53 HG3 -0.00 -0.01 -0.29 -0.04 2.39 2.05 1nlfB1 GLN 53 HE21 0.04 0.21 -0.12 -0.04 6.97 7.06 1nlfB1 GLN 53 HE22 0.02 -0.11 -0.03 -0.04 7.69 7.53 1nlfB1 ILE 54 H -0.01 0.50 -0.04 -0.55 8.25 8.15 1nlfB1 ILE 54 HA -0.01 0.13 0.36 -0.75 4.18 3.91 1nlfB1 ILE 54 HB -0.01 -0.00 0.08 -0.04 1.89 1.92 1nlfB1 ILE 54 HG12 -0.02 0.11 0.02 -0.04 1.49 1.56 1nlfB1 ILE 54 HG13 -0.02 -0.03 0.07 -0.04 1.21 1.19 1nlfB1 ILE 54 HG23 -0.02 0.07 -0.08 -0.04 0.93 0.86 1nlfB1 ILE 54 HD13 -0.05 -0.05 -0.10 -0.04 0.88 0.65 1nlfB1 ALA 55 H 0.00 0.35 -0.40 -0.55 8.40 7.80 1nlfB1 ALA 55 HA 0.00 0.30 0.47 -0.75 4.34 4.36 1nlfB1 ALA 55 HB3 0.01 -0.06 -0.02 -0.04 1.41 1.30 1nlfB1 GLY 56 H -0.00 0.36 -0.47 -0.55 8.43 7.77 1nlfB1 GLY 56 HA2 -0.00 -0.02 0.25 -0.51 4.01 3.73 1nlfB1 GLY 56 HA3 -0.00 0.10 0.79 -0.51 4.01 4.39 1nlfB1 GLY 57 H -0.00 0.57 0.24 -0.55 8.43 8.69 1nlfB1 GLY 57 HA2 -0.00 -0.02 0.51 -0.51 4.01 3.99 1nlfB1 GLY 57 HA3 -0.01 -0.01 0.23 -0.51 4.01 3.70 1nlfB1 PRO 58 HA 0.00 0.11 0.47 -0.51 4.44 4.52 1nlfB1 PRO 58 HB2 -0.00 -0.00 -0.06 -0.04 2.28 2.17 1nlfB1 PRO 58 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1nlfB1 PRO 58 HG2 -0.00 0.06 0.10 -0.04 2.03 2.15 1nlfB1 PRO 58 HG3 -0.00 -0.00 0.11 -0.04 2.03 2.09 1nlfB1 PRO 58 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 1nlfB1 PRO 58 HD3 -0.01 0.11 0.22 -0.04 3.65 3.94 1nlfB1 ASP 59 H 0.01 0.16 0.07 -0.55 8.40 8.08 1nlfB1 ASP 59 HA 0.00 0.16 0.63 -0.75 4.63 4.67 1nlfB1 ASP 59 HB2 0.02 0.10 0.05 -0.04 2.71 2.84 1nlfB1 ASP 59 HB3 0.03 -0.01 0.19 -0.04 2.70 2.86 1nlfB1 LEU 60 H -0.03 0.45 -0.18 -0.55 8.37 8.06 1nlfB1 LEU 60 HA -0.02 0.07 0.40 -0.75 4.35 4.05 1nlfB1 LEU 60 HB2 -0.11 -0.00 0.05 -0.04 1.64 1.54 1nlfB1 LEU 60 HB3 -0.10 0.04 0.05 -0.04 1.64 1.59 1nlfB1 LEU 60 HG -0.04 0.07 -0.06 -0.04 1.64 1.57 1nlfB1 LEU 60 HD13 -0.09 0.00 -0.03 -0.04 0.93 0.77 1nlfB1 LEU 60 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1nlfB1 LEU 61 H -0.05 0.07 -0.20 -0.55 8.37 7.65 1nlfB1 LEU 61 HA -0.09 0.15 0.39 -0.75 4.35 4.05 1nlfB1 LEU 61 HB2 -0.01 -0.04 -0.07 -0.04 1.64 1.48 1nlfB1 LEU 61 HB3 -0.03 0.02 -0.04 -0.04 1.64 1.56 1nlfB1 LEU 61 HG -0.20 -0.03 -0.06 -0.04 1.64 1.30 1nlfB1 LEU 61 HD13 -0.25 0.00 -0.09 -0.04 0.93 0.55 1nlfB1 LEU 61 HD23 -0.79 0.03 -0.15 -0.04 0.89 -0.07 1nlfB1 GLU 62 H 0.06 0.25 -0.55 -0.55 8.60 7.82 1nlfB1 GLU 62 HA 0.09 0.07 0.27 -0.75 4.29 3.96 1nlfB1 GLU 62 HB2 0.15 0.01 -0.54 -0.04 2.09 1.67 1nlfB1 GLU 62 HB3 0.14 0.01 0.24 -0.04 1.99 2.33 1nlfB1 GLU 62 HG2 0.08 -0.07 0.04 -0.04 2.34 2.35 1nlfB1 GLU 62 HG3 0.07 -0.01 0.08 -0.04 2.34 2.44 1nlfB1 VAL 63 H 0.14 -0.09 -0.36 -0.55 8.24 7.38 1nlfB1 VAL 63 HA 0.32 0.15 0.57 -0.75 4.13 4.42 1nlfB1 VAL 63 HB 0.30 -0.08 0.09 -0.04 2.12 2.39 1nlfB1 VAL 63 HG13 0.41 -0.01 -0.16 -0.04 0.97 1.17 1nlfB1 VAL 63 HG23 0.10 0.05 -0.17 -0.04 0.95 0.89 1nlfB1 GLY 64 H 0.25 0.05 0.05 -0.55 8.43 8.23 1nlfB1 GLY 64 HA2 0.09 0.03 0.38 -0.51 4.01 4.01 1nlfB1 GLY 64 HA3 0.10 0.03 0.28 -0.51 4.01 3.91 1nlfB1 GLU 65 H 0.05 0.03 0.13 -0.55 8.60 8.25 1nlfB1 GLU 65 HA 0.04 0.03 0.42 -0.75 4.29 4.02 1nlfB1 GLU 65 HB2 0.03 -0.05 0.12 -0.04 2.09 2.15 1nlfB1 GLU 65 HB3 0.03 -0.04 0.04 -0.04 1.99 1.99 1nlfB1 GLU 65 HG2 0.02 -0.06 -0.03 -0.04 2.34 2.23 1nlfB1 GLU 65 HG3 0.02 0.11 -0.18 -0.04 2.34 2.25 1nlfB1 LEU 66 H 0.02 0.16 0.11 -0.55 8.37 8.11 1nlfB1 LEU 66 HA 0.02 0.19 0.89 -0.75 4.35 4.70 1nlfB1 LEU 66 HB2 0.00 -0.05 -0.05 -0.04 1.64 1.51 1nlfB1 LEU 66 HB3 -0.00 0.22 0.01 -0.04 1.64 1.83 1nlfB1 LEU 66 HG 0.03 0.19 -0.29 -0.04 1.64 1.52 1nlfB1 LEU 66 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1nlfB1 LEU 66 HD23 0.01 0.01 -0.29 -0.04 0.89 0.57 1nlfB1 PRO 67 HA 0.01 -0.05 0.45 -0.51 4.44 4.33 1nlfB1 PRO 67 HB2 -0.01 0.06 0.00 -0.04 2.28 2.29 1nlfB1 PRO 67 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 1nlfB1 PRO 67 HG2 0.01 0.01 0.05 -0.04 2.03 2.07 1nlfB1 PRO 67 HG3 0.02 -0.04 0.05 -0.04 2.03 2.01 1nlfB1 PRO 67 HD2 0.01 0.27 0.22 -0.04 3.68 4.14 1nlfB1 PRO 67 HD3 0.03 0.07 0.19 -0.04 3.65 3.90 1nlfB1 THR 68 H -0.00 -0.02 0.21 -0.55 8.28 7.92 1nlfB1 THR 68 HA -0.01 0.38 0.93 -0.75 4.39 4.95 1nlfB1 THR 68 HB -0.00 0.14 -0.00 -0.04 4.32 4.41 1nlfB1 THR 68 HG23 0.00 -0.00 0.01 -0.04 1.22 1.18 1nlfB1 GLY 69 H -0.01 0.79 0.30 -0.55 8.43 8.96 1nlfB1 GLY 69 HA2 -0.01 0.01 0.43 -0.51 4.01 3.93 1nlfB1 GLY 69 HA3 -0.01 0.01 0.36 -0.51 4.01 3.85 1nlfB1 PRO 70 HA 0.00 0.29 0.72 -0.51 4.44 4.94 1nlfB1 PRO 70 HB2 -0.00 -0.05 0.15 -0.04 2.28 2.34 1nlfB1 PRO 70 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 1nlfB1 PRO 70 HG2 -0.01 0.13 0.18 -0.04 2.03 2.30 1nlfB1 PRO 70 HG3 -0.00 0.02 0.15 -0.04 2.03 2.16 1nlfB1 PRO 70 HD2 -0.01 0.12 0.30 -0.04 3.68 4.05 1nlfB1 PRO 70 HD3 -0.01 0.07 0.26 -0.04 3.65 3.94 1nlfB1 VAL 71 H 0.01 0.73 0.53 -0.55 8.24 8.97 1nlfB1 VAL 71 HA 0.00 0.18 1.13 -0.75 4.13 4.69 1nlfB1 VAL 71 HB 0.03 -0.01 0.14 -0.04 2.12 2.25 1nlfB1 VAL 71 HG13 0.05 -0.06 -0.17 -0.04 0.97 0.75 1nlfB1 VAL 71 HG23 0.00 0.07 -0.15 -0.04 0.95 0.83 1nlfB1 ILE 72 H 0.01 0.71 0.42 -0.55 8.25 8.84 1nlfB1 ILE 72 HA 0.07 0.26 1.14 -0.75 4.18 4.89 1nlfB1 ILE 72 HB 0.03 0.09 -0.01 -0.04 1.89 1.96 1nlfB1 ILE 72 HG12 0.07 -0.10 -0.27 -0.04 1.49 1.15 1nlfB1 ILE 72 HG13 0.07 0.02 0.01 -0.04 1.21 1.27 1nlfB1 ILE 72 HG23 0.00 0.00 0.06 -0.04 0.93 0.95 1nlfB1 ILE 72 HD13 0.05 -0.00 -0.07 -0.04 0.88 0.82 1nlfB1 TYR 73 H 0.17 0.81 0.40 -0.55 8.29 9.13 1nlfB1 TYR 73 HA 0.02 0.05 0.97 -0.75 4.56 4.84 1nlfB1 TYR 73 HB2 0.01 0.05 -0.05 -0.04 3.06 3.04 1nlfB1 TYR 73 HB3 0.03 -0.04 0.13 -0.04 2.98 3.06 1nlfB1 TYR 73 HD2 0.03 0.06 -0.32 -0.04 7.15 6.87 1nlfB1 TYR 73 HE2 0.03 -0.11 -0.33 -0.04 6.85 6.39 1nlfB1 LEU 74 H -0.15 0.68 0.25 -0.55 8.37 8.61 1nlfB1 LEU 74 HA 0.20 0.36 1.03 -0.75 4.35 5.19 1nlfB1 LEU 74 HB2 0.10 -0.05 0.24 -0.04 1.64 1.90 1nlfB1 LEU 74 HB3 0.30 -0.02 0.03 -0.04 1.64 1.90 1nlfB1 LEU 74 HG 0.05 0.02 -0.25 -0.04 1.64 1.42 1nlfB1 LEU 74 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.93 1nlfB1 LEU 74 HD23 0.14 0.04 -0.15 -0.04 0.89 0.89 1nlfB1 PRO 75 HA 0.24 0.05 0.72 -0.51 4.44 4.94 1nlfB1 PRO 75 HB2 0.13 -0.10 0.08 -0.04 2.28 2.34 1nlfB1 PRO 75 HB3 0.31 0.03 0.04 -0.04 2.02 2.36 1nlfB1 PRO 75 HG2 0.11 -0.07 0.13 -0.04 2.03 2.16 1nlfB1 PRO 75 HG3 0.09 0.06 -0.04 -0.04 2.03 2.11 1nlfB1 PRO 75 HD2 0.22 0.37 0.03 -0.04 3.68 4.25 1nlfB1 PRO 75 HD3 0.57 0.11 -0.33 -0.04 3.65 3.96 1nlfB1 ALA 76 H 0.14 0.72 0.40 -0.55 8.40 9.11 1nlfB1 ALA 76 HA -0.02 0.03 0.73 -0.75 4.34 4.33 1nlfB1 ALA 76 HB3 -0.22 0.03 0.00 -0.04 1.41 1.18 1nlfB1 GLU 77 H 0.07 0.02 0.09 -0.55 8.60 8.23 1nlfB1 GLU 77 HA 0.01 0.27 1.04 -0.75 4.29 4.85 1nlfB1 GLU 77 HB2 0.10 -0.04 0.03 -0.04 2.09 2.14 1nlfB1 GLU 77 HB3 0.07 0.01 0.05 -0.04 1.99 2.08 1nlfB1 GLU 77 HG2 0.03 0.10 0.01 -0.04 2.34 2.44 1nlfB1 GLU 77 HG3 0.04 -0.02 -0.16 -0.04 2.34 2.16 1nlfB1 ASP 78 H 0.05 -0.01 -0.01 -0.55 8.40 7.88 1nlfB1 ASP 78 HA 0.02 0.22 0.77 -0.75 4.63 4.88 1nlfB1 ASP 78 HB2 0.05 -0.08 0.06 -0.04 2.71 2.70 1nlfB1 ASP 78 HB3 0.01 0.09 -0.14 -0.04 2.70 2.62 1nlfB1 PRO 79 HA -0.01 0.19 0.49 -0.51 4.44 4.60 1nlfB1 PRO 79 HB2 -0.01 -0.05 0.07 -0.04 2.28 2.24 1nlfB1 PRO 79 HB3 -0.01 0.11 0.11 -0.04 2.02 2.20 1nlfB1 PRO 79 HG2 -0.01 -0.19 0.12 -0.04 2.03 1.91 1nlfB1 PRO 79 HG3 -0.01 0.11 0.09 -0.04 2.03 2.19 1nlfB1 PRO 79 HD2 0.00 0.05 0.25 -0.04 3.68 3.93 1nlfB1 PRO 79 HD3 -0.00 0.24 0.20 -0.04 3.65 4.06 1nlfB1 PRO 80 HA -0.17 0.10 0.42 -0.51 4.44 4.27 1nlfB1 PRO 80 HB2 -0.09 -0.01 0.09 -0.04 2.28 2.23 1nlfB1 PRO 80 HB3 -0.11 0.11 0.11 -0.04 2.02 2.09 1nlfB1 PRO 80 HG2 -0.00 0.10 0.10 -0.04 2.03 2.19 1nlfB1 PRO 80 HG3 -0.02 0.09 0.14 -0.04 2.03 2.19 1nlfB1 PRO 80 HD2 -0.02 0.08 0.21 -0.04 3.68 3.91 1nlfB1 PRO 80 HD3 -0.02 0.18 0.26 -0.04 3.65 4.03 1nlfB1 THR 81 H -0.10 0.14 -0.20 -0.55 8.28 7.58 1nlfB1 THR 81 HA -0.16 0.10 0.42 -0.75 4.39 4.00 1nlfB1 THR 81 HB 0.14 0.04 0.03 -0.04 4.32 4.48 1nlfB1 THR 81 HG23 0.09 0.02 0.03 -0.04 1.22 1.31 1nlfB1 ALA 82 H -0.04 0.33 -0.26 -0.55 8.40 7.89 1nlfB1 ALA 82 HA 0.08 0.07 0.48 -0.75 4.34 4.21 1nlfB1 ALA 82 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1nlfB1 ILE 83 H -0.11 0.33 -0.28 -0.55 8.25 7.65 1nlfB1 ILE 83 HA -0.03 0.02 0.42 -0.75 4.18 3.84 1nlfB1 ILE 83 HB -0.15 0.19 0.11 -0.04 1.89 2.00 1nlfB1 ILE 83 HG12 -0.06 0.10 -0.14 -0.04 1.49 1.34 1nlfB1 ILE 83 HG13 -0.04 0.05 -0.06 -0.04 1.21 1.11 1nlfB1 ILE 83 HG23 -0.05 0.00 -0.07 -0.04 0.93 0.77 1nlfB1 ILE 83 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.67 1nlfB1 HIS 84 H -0.20 0.38 -0.13 -0.55 8.41 7.91 1nlfB1 HIS 84 HA -0.02 0.07 0.40 -0.75 4.63 4.33 1nlfB1 HIS 84 HB2 -0.08 0.12 0.16 -0.04 3.26 3.42 1nlfB1 HIS 84 HB3 -0.12 -0.01 0.02 -0.04 3.20 3.04 1nlfB1 HIS 84 HD2 -0.01 0.01 -0.03 -0.04 6.97 6.89 1nlfB1 HIS 84 HE1 -0.00 -0.03 -0.09 -0.04 7.75 7.58 1nlfB1 HIS 85 H 0.17 0.39 -0.22 -0.55 8.41 8.21 1nlfB1 HIS 85 HA 0.10 0.03 0.45 -0.75 4.63 4.45 1nlfB1 HIS 85 HB2 0.03 0.10 0.17 -0.04 3.26 3.52 1nlfB1 HIS 85 HB3 0.05 -0.02 -0.01 -0.04 3.20 3.17 1nlfB1 HIS 85 HD2 0.04 0.18 0.02 -0.04 6.97 7.16 1nlfB1 HIS 85 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.69 1nlfB1 ARG 86 H 0.10 0.45 -0.18 -0.55 8.46 8.28 1nlfB1 ARG 86 HA 0.06 0.05 0.42 -0.75 4.34 4.12 1nlfB1 ARG 86 HB2 0.02 0.04 0.12 -0.04 1.90 2.05 1nlfB1 ARG 86 HB3 -0.00 0.09 0.10 -0.04 1.80 1.95 1nlfB1 ARG 86 HG2 -0.02 -0.00 -0.11 -0.04 1.67 1.49 1nlfB1 ARG 86 HG3 0.00 0.03 0.00 -0.04 1.67 1.67 1nlfB1 ARG 86 HD2 -0.08 0.05 -0.10 -0.04 3.22 3.04 1nlfB1 ARG 86 HD3 -0.04 -0.07 -0.18 -0.04 3.22 2.90 1nlfB1 LEU 87 H 0.05 0.55 -0.22 -0.55 8.37 8.20 1nlfB1 LEU 87 HA 0.00 0.02 0.40 -0.75 4.35 4.02 1nlfB1 LEU 87 HB2 0.06 0.14 0.16 -0.04 1.64 1.97 1nlfB1 LEU 87 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.57 1nlfB1 LEU 87 HG -0.01 0.03 0.03 -0.04 1.64 1.65 1nlfB1 LEU 87 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.86 1nlfB1 LEU 87 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1nlfB1 HIS 88 H 0.14 0.47 -0.15 -0.55 8.41 8.32 1nlfB1 HIS 88 HA -0.00 0.03 0.42 -0.75 4.63 4.32 1nlfB1 HIS 88 HB2 -0.05 0.06 0.11 -0.04 3.26 3.34 1nlfB1 HIS 88 HB3 0.01 0.06 0.10 -0.04 3.20 3.33 1nlfB1 HIS 88 HD2 0.03 -0.02 -0.10 -0.04 6.97 6.83 1nlfB1 HIS 88 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 1nlfB1 ALA 89 H 0.10 0.48 -0.26 -0.55 8.40 8.17 1nlfB1 ALA 89 HA 0.00 0.00 0.42 -0.75 4.34 4.01 1nlfB1 ALA 89 HB3 0.08 0.04 0.08 -0.04 1.41 1.56 1nlfB1 LEU 90 H 0.02 0.53 -0.08 -0.55 8.37 8.29 1nlfB1 LEU 90 HA 0.04 0.00 0.37 -0.75 4.35 4.00 1nlfB1 LEU 90 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.60 1nlfB1 LEU 90 HB3 -0.01 0.11 0.12 -0.04 1.64 1.82 1nlfB1 LEU 90 HG -0.02 0.00 -0.25 -0.04 1.64 1.33 1nlfB1 LEU 90 HD13 -0.10 -0.02 -0.00 -0.04 0.93 0.77 1nlfB1 LEU 90 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 1nlfB1 GLY 91 H -0.03 0.50 -0.36 -0.55 8.43 7.99 1nlfB1 GLY 91 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 1nlfB1 GLY 91 HA3 -0.07 0.06 0.29 -0.51 4.01 3.77 1nlfB1 ALA 92 H -0.08 0.42 -0.43 -0.55 8.40 7.77 1nlfB1 ALA 92 HA -0.14 0.02 0.44 -0.75 4.34 3.90 1nlfB1 ALA 92 HB3 -0.20 0.01 0.10 -0.04 1.41 1.28 1nlfB1 HIS 93 H 0.10 0.56 -0.44 -0.55 8.41 8.08 1nlfB1 HIS 93 HA -0.06 0.11 0.77 -0.75 4.63 4.70 1nlfB1 HIS 93 HB2 -0.06 0.15 0.06 -0.04 3.26 3.37 1nlfB1 HIS 93 HB3 -0.07 -0.08 0.14 -0.04 3.20 3.15 1nlfB1 HIS 93 HD2 -0.07 0.18 0.05 -0.04 6.97 7.09 1nlfB1 HIS 93 HE1 -0.19 -0.07 -0.08 -0.04 7.75 7.38 1nlfB1 LEU 94 H -0.01 0.55 -0.26 -0.55 8.37 8.11 1nlfB1 LEU 94 HA 0.00 0.11 1.03 -0.75 4.35 4.74 1nlfB1 LEU 94 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 1nlfB1 LEU 94 HB3 -0.01 -0.08 -0.07 -0.04 1.64 1.44 1nlfB1 LEU 94 HG 0.00 -0.02 -0.07 -0.04 1.64 1.51 1nlfB1 LEU 94 HD13 0.02 0.02 -0.41 -0.04 0.93 0.52 1nlfB1 LEU 94 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67 1nlfB1 SER 95 H -0.01 0.08 0.16 -0.55 8.46 8.15 1nlfB1 SER 95 HA -0.02 0.20 0.53 -0.75 4.49 4.45 1nlfB1 SER 95 HB2 -0.01 -0.04 0.18 -0.04 3.95 4.04 1nlfB1 SER 95 HB3 -0.01 0.13 0.13 -0.04 3.93 4.14 1nlfB1 ALA 96 H -0.01 0.17 0.18 -0.55 8.40 8.20 1nlfB1 ALA 96 HA -0.01 0.15 0.40 -0.75 4.34 4.13 1nlfB1 ALA 96 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1nlfB1 GLU 97 H -0.01 0.06 -0.10 -0.55 8.60 8.01 1nlfB1 GLU 97 HA -0.00 0.11 0.39 -0.75 4.29 4.04 1nlfB1 GLU 97 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.12 1nlfB1 GLU 97 HB3 -0.00 0.02 0.01 -0.04 1.99 1.97 1nlfB1 GLU 97 HG2 -0.00 0.01 0.05 -0.04 2.34 2.35 1nlfB1 GLU 97 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 1nlfB1 GLU 98 H -0.00 -0.00 -0.30 -0.55 8.60 7.75 1nlfB1 GLU 98 HA -0.00 0.17 0.46 -0.75 4.29 4.17 1nlfB1 GLU 98 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.16 1nlfB1 GLU 98 HB3 -0.00 0.09 0.09 -0.04 1.99 2.13 1nlfB1 GLU 98 HG2 -0.00 0.13 0.04 -0.04 2.34 2.47 1nlfB1 GLU 98 HG3 -0.00 -0.15 0.07 -0.04 2.34 2.21 1nlfB1 ARG 99 H -0.01 0.56 -0.20 -0.55 8.46 8.27 1nlfB1 ARG 99 HA -0.01 0.04 0.39 -0.75 4.34 4.01 1nlfB1 ARG 99 HB2 -0.01 0.10 0.14 -0.04 1.90 2.09 1nlfB1 ARG 99 HB3 -0.00 -0.04 -0.01 -0.04 1.80 1.70 1nlfB1 ARG 99 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 1nlfB1 ARG 99 HG3 -0.01 0.15 -0.16 -0.04 1.67 1.61 1nlfB1 ARG 99 HD2 -0.01 -0.10 -0.08 -0.04 3.22 2.99 1nlfB1 ARG 99 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.09 1nlfB1 GLN 100 H -0.00 0.39 -0.22 -0.55 8.47 8.09 1nlfB1 GLN 100 HA -0.00 0.02 0.40 -0.75 4.36 4.02 1nlfB1 GLN 100 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.21 1nlfB1 GLN 100 HB3 -0.00 0.12 0.12 -0.04 2.02 2.21 1nlfB1 GLN 100 HG2 -0.00 -0.04 -0.02 -0.04 2.40 2.30 1nlfB1 GLN 100 HG3 -0.00 0.04 -0.13 -0.04 2.39 2.26 1nlfB1 GLN 100 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1nlfB1 GLN 100 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 1nlfB1 ALA 101 H -0.00 0.36 -0.23 -0.55 8.40 7.99 1nlfB1 ALA 101 HA -0.00 0.02 0.40 -0.75 4.34 4.01 1nlfB1 ALA 101 HB3 -0.00 0.03 0.04 -0.04 1.41 1.43 1nlfB1 VAL 102 H -0.00 0.48 -0.24 -0.55 8.24 7.92 1nlfB1 VAL 102 HA -0.00 0.09 0.30 -0.75 4.13 3.76 1nlfB1 VAL 102 HB -0.00 0.08 0.15 -0.04 2.12 2.31 1nlfB1 VAL 102 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1nlfB1 VAL 102 HG23 -0.01 0.06 0.02 -0.04 0.95 0.98 1nlfB1 ALA 103 H -0.00 0.55 -0.06 -0.55 8.40 8.35 1nlfB1 ALA 103 HA 0.00 0.03 0.45 -0.75 4.34 4.07 1nlfB1 ALA 103 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 1nlfB1 ASP 104 H 0.00 0.46 -0.36 -0.55 8.40 7.96 1nlfB1 ASP 104 HA 0.00 -0.02 0.50 -0.75 4.63 4.36 1nlfB1 ASP 104 HB2 0.00 0.16 0.17 -0.04 2.71 3.00 1nlfB1 ASP 104 HB3 0.00 -0.07 0.04 -0.04 2.70 2.63 1nlfB1 GLY 105 H 0.00 0.35 -0.15 -0.55 8.43 8.08 1nlfB1 GLY 105 HA2 0.00 0.09 0.91 -0.51 4.01 4.50 1nlfB1 GLY 105 HA3 0.00 0.24 0.43 -0.51 4.01 4.17 1nlfB1 LEU 106 H 0.01 0.42 -0.00 -0.55 8.37 8.25 1nlfB1 LEU 106 HA 0.03 0.27 1.22 -0.75 4.35 5.12 1nlfB1 LEU 106 HB2 0.02 -0.00 -0.06 -0.04 1.64 1.56 1nlfB1 LEU 106 HB3 0.01 0.10 0.08 -0.04 1.64 1.79 1nlfB1 LEU 106 HG 0.03 -0.08 -0.40 -0.04 1.64 1.14 1nlfB1 LEU 106 HD13 0.08 0.01 -0.14 -0.04 0.93 0.85 1nlfB1 LEU 106 HD23 -0.01 -0.04 -0.16 -0.04 0.89 0.65 1nlfB1 LEU 107 H 0.05 0.70 0.41 -0.55 8.37 8.98 1nlfB1 LEU 107 HA 0.04 0.14 0.94 -0.75 4.35 4.72 1nlfB1 LEU 107 HB2 0.03 0.06 0.00 -0.04 1.64 1.69 1nlfB1 LEU 107 HB3 0.04 0.09 0.21 -0.04 1.64 1.94 1nlfB1 LEU 107 HG 0.06 -0.10 -0.36 -0.04 1.64 1.19 1nlfB1 LEU 107 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1nlfB1 LEU 107 HD23 0.04 0.01 -0.04 -0.04 0.89 0.85 1nlfB1 ILE 108 H 0.05 0.24 0.13 -0.55 8.25 8.12 1nlfB1 ILE 108 HA 0.13 0.28 1.12 -0.75 4.18 4.95 1nlfB1 ILE 108 HB 0.04 -0.03 0.15 -0.04 1.89 2.01 1nlfB1 ILE 108 HG12 0.03 0.03 -0.16 -0.04 1.49 1.34 1nlfB1 ILE 108 HG13 0.02 0.03 -0.30 -0.04 1.21 0.93 1nlfB1 ILE 108 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 1nlfB1 ILE 108 HD13 -0.07 -0.01 -0.08 -0.04 0.88 0.67 1nlfB1 GLN 109 H 0.13 0.51 0.19 -0.55 8.47 8.76 1nlfB1 GLN 109 HA 0.08 0.18 0.95 -0.75 4.36 4.82 1nlfB1 GLN 109 HB2 0.08 0.00 -0.06 -0.04 2.15 2.14 1nlfB1 GLN 109 HB3 0.12 -0.01 0.10 -0.04 2.02 2.18 1nlfB1 GLN 109 HG2 0.12 -0.04 -0.07 -0.04 2.40 2.37 1nlfB1 GLN 109 HG3 0.12 0.10 -0.29 -0.04 2.39 2.27 1nlfB1 GLN 109 HE21 0.06 -0.06 0.00 -0.04 6.97 6.93 1nlfB1 GLN 109 HE22 0.10 -0.01 -0.03 -0.04 7.69 7.70 1nlfB1 PRO 110 HA 0.08 0.13 0.59 -0.51 4.44 4.72 1nlfB1 PRO 110 HB2 0.04 0.01 0.10 -0.04 2.28 2.39 1nlfB1 PRO 110 HB3 0.02 -0.03 0.14 -0.04 2.02 2.12 1nlfB1 PRO 110 HG2 0.03 -0.01 0.11 -0.04 2.03 2.11 1nlfB1 PRO 110 HG3 0.03 0.01 0.04 -0.04 2.03 2.06 1nlfB1 PRO 110 HD2 0.06 0.08 0.24 -0.04 3.68 4.02 1nlfB1 PRO 110 HD3 0.07 0.38 0.12 -0.04 3.65 4.17 1nlfB1 LEU 111 H 0.05 0.55 0.35 -0.55 8.37 8.77 1nlfB1 LEU 111 HA 0.05 0.23 0.80 -0.75 4.35 4.67 1nlfB1 LEU 111 HB2 -0.03 -0.02 -0.13 -0.04 1.64 1.42 1nlfB1 LEU 111 HB3 -0.15 -0.10 0.13 -0.04 1.64 1.49 1nlfB1 LEU 111 HG 0.14 0.22 -0.35 -0.04 1.64 1.61 1nlfB1 LEU 111 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.90 1nlfB1 LEU 111 HD23 0.23 0.04 -0.04 -0.04 0.89 1.07 1nlfB1 ILE 112 H 0.01 0.10 0.06 -0.55 8.25 7.87 1nlfB1 ILE 112 HA -0.05 0.26 0.49 -0.75 4.18 4.13 1nlfB1 ILE 112 HB -0.00 -0.00 -0.25 -0.04 1.89 1.59 1nlfB1 ILE 112 HG12 -0.01 -0.00 -0.24 -0.04 1.49 1.19 1nlfB1 ILE 112 HG13 -0.02 0.05 -0.01 -0.04 1.21 1.19 1nlfB1 ILE 112 HG23 0.00 -0.02 0.01 -0.04 0.93 0.88 1nlfB1 ILE 112 HD13 -0.01 -0.02 -0.28 -0.04 0.88 0.54 1nlfB1 GLY 113 H -0.06 0.17 0.28 -0.55 8.43 8.27 1nlfB1 GLY 113 HA2 -0.04 -0.02 0.38 -0.51 4.01 3.83 1nlfB1 GLY 113 HA3 -0.01 0.10 0.47 -0.51 4.01 4.05 1nlfB1 SER 114 H -0.05 0.55 -0.44 -0.55 8.46 7.96 1nlfB1 SER 114 HA 0.08 0.09 0.47 -0.75 4.49 4.38 1nlfB1 SER 114 HB2 -0.04 0.09 0.06 -0.04 3.95 4.02 1nlfB1 SER 114 HB3 0.28 -0.04 0.02 -0.04 3.93 4.15 1nlfB1 LEU 115 H -0.17 -0.01 -0.16 -0.55 8.37 7.48 1nlfB1 LEU 115 HA -0.26 0.03 0.29 -0.75 4.35 3.66 1nlfB1 LEU 115 HB2 -0.01 0.12 0.01 -0.04 1.64 1.71 1nlfB1 LEU 115 HB3 -0.10 -0.05 0.07 -0.04 1.64 1.52 1nlfB1 LEU 115 HG -0.03 0.19 -0.44 -0.04 1.64 1.33 1nlfB1 LEU 115 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.82 1nlfB1 LEU 115 HD23 -0.08 -0.03 -0.02 -0.04 0.89 0.72 1nlfB1 PRO 116 HA -3.06 0.01 0.35 -0.51 4.44 1.23 1nlfB1 PRO 116 HB2 -0.86 -0.01 0.02 -0.04 2.28 1.38 1nlfB1 PRO 116 HB3 -1.44 0.01 0.02 -0.04 2.02 0.57 1nlfB1 PRO 116 HG2 -1.07 0.01 0.02 -0.04 2.03 0.95 1nlfB1 PRO 116 HG3 -0.90 0.04 -0.03 -0.04 2.03 1.09 1nlfB1 PRO 116 HD2 -0.71 0.46 0.26 -0.04 3.68 3.65 1nlfB1 PRO 116 HD3 -0.50 -0.08 0.13 -0.04 3.65 3.16 1nlfB1 ASN 117 H -0.90 0.14 0.04 -0.55 8.53 7.27 1nlfB1 ASN 117 HA -0.11 0.17 0.45 -0.75 4.76 4.53 1nlfB1 ASN 117 HB2 -0.10 0.20 -0.19 -0.04 2.88 2.74 1nlfB1 ASN 117 HB3 0.06 -0.03 0.14 -0.04 2.79 2.92 1nlfB1 ASN 117 HD21 0.05 -0.00 -0.08 -0.04 7.03 6.95 1nlfB1 ASN 117 HD22 0.05 0.08 -0.04 -0.04 7.74 7.79 1nlfB1 ILE 118 H 0.10 0.80 0.19 -0.55 8.25 8.79 1nlfB1 ILE 118 HA 0.28 0.05 0.26 -0.75 4.18 4.00 1nlfB1 ILE 118 HB 0.17 0.06 0.11 -0.04 1.89 2.18 1nlfB1 ILE 118 HG12 0.29 -0.01 0.03 -0.04 1.49 1.76 1nlfB1 ILE 118 HG13 0.30 -0.00 0.03 -0.04 1.21 1.49 1nlfB1 ILE 118 HG23 0.09 0.02 -0.04 -0.04 0.93 0.96 1nlfB1 ILE 118 HD13 0.13 0.04 -0.09 -0.04 0.88 0.92 1nlfB1 MET 119 H 0.10 -0.01 -0.45 -0.55 8.47 7.57 1nlfB1 MET 119 HA 0.05 0.19 0.55 -0.75 4.52 4.56 1nlfB1 MET 119 HB2 0.06 -0.06 -0.01 -0.04 2.15 2.10 1nlfB1 MET 119 HB3 0.04 0.03 0.07 -0.04 2.03 2.12 1nlfB1 MET 119 HG2 0.05 -0.07 -0.04 -0.04 2.63 2.53 1nlfB1 MET 119 HG3 0.03 -0.04 -0.02 -0.04 2.56 2.49 1nlfB1 MET 119 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 1nlfB1 ALA 120 H 0.18 0.57 -0.22 -0.55 8.40 8.38 1nlfB1 ALA 120 HA 0.11 0.18 0.75 -0.75 4.34 4.62 1nlfB1 ALA 120 HB3 0.23 0.01 0.13 -0.04 1.41 1.73 1nlfB1 PRO 121 HA 0.14 0.10 0.38 -0.51 4.44 4.56 1nlfB1 PRO 121 HB2 0.05 -0.03 0.10 -0.04 2.28 2.36 1nlfB1 PRO 121 HB3 0.05 0.07 0.08 -0.04 2.02 2.18 1nlfB1 PRO 121 HG2 0.03 0.04 0.11 -0.04 2.03 2.17 1nlfB1 PRO 121 HG3 0.03 0.10 0.10 -0.04 2.03 2.22 1nlfB1 PRO 121 HD2 0.07 0.05 0.23 -0.04 3.68 3.99 1nlfB1 PRO 121 HD3 0.06 0.29 0.32 -0.04 3.65 4.28 1nlfB1 GLU 122 H 0.06 0.12 -0.16 -0.55 8.60 8.08 1nlfB1 GLU 122 HA -0.05 0.08 0.38 -0.75 4.29 3.94 1nlfB1 GLU 122 HB2 -0.11 -0.01 0.04 -0.04 2.09 1.97 1nlfB1 GLU 122 HB3 -0.26 0.06 0.01 -0.04 1.99 1.76 1nlfB1 GLU 122 HG2 -0.06 0.05 0.02 -0.04 2.34 2.31 1nlfB1 GLU 122 HG3 -0.05 0.02 0.03 -0.04 2.34 2.31 1nlfB1 TRP 123 H 0.25 0.19 -0.21 -0.55 7.97 7.66 1nlfB1 TRP 123 HA 0.05 0.09 0.58 -0.75 4.62 4.59 1nlfB1 TRP 123 HB2 0.08 0.31 0.08 -0.04 3.23 3.66 1nlfB1 TRP 123 HB3 0.10 -0.03 -0.18 -0.04 3.23 3.07 1nlfB1 TRP 123 HD1 0.03 0.00 0.06 -0.04 7.22 7.27 1nlfB1 TRP 123 HE1 0.00 0.12 -0.05 -0.04 10.20 10.24 1nlfB1 TRP 123 HE3 0.07 -0.03 -0.01 -0.04 7.59 7.58 1nlfB1 TRP 123 HZ2 -0.01 0.19 -0.10 -0.04 7.44 7.47 1nlfB1 TRP 123 HZ3 0.05 0.04 -0.07 -0.04 7.13 7.11 1nlfB1 TRP 123 HH2 0.00 0.03 -0.07 -0.04 7.19 7.11 1nlfB1 PHE 124 H 0.36 0.53 -0.04 -0.55 8.34 8.63 1nlfB1 PHE 124 HA 0.14 0.03 0.45 -0.75 4.62 4.48 1nlfB1 PHE 124 HB2 0.09 0.24 0.09 -0.04 3.15 3.53 1nlfB1 PHE 124 HB3 0.07 -0.01 0.09 -0.04 3.06 3.17 1nlfB1 PHE 124 HD2 0.04 -0.01 -0.06 -0.04 7.28 7.21 1nlfB1 PHE 124 HE2 0.02 0.08 0.00 -0.04 7.38 7.44 1nlfB1 PHE 124 HZ 0.01 0.05 -0.06 -0.04 7.32 7.28 1nlfB1 ASP 125 H 0.17 0.59 -0.12 -0.55 8.40 8.50 1nlfB1 ASP 125 HA -0.08 0.04 0.38 -0.75 4.63 4.22 1nlfB1 ASP 125 HB2 0.00 0.08 0.13 -0.04 2.71 2.88 1nlfB1 ASP 125 HB3 -0.01 -0.03 -0.01 -0.04 2.70 2.61 1nlfB1 GLY 126 H -0.05 0.41 -0.18 -0.55 8.43 8.07 1nlfB1 GLY 126 HA2 -0.08 0.02 0.40 -0.51 4.01 3.84 1nlfB1 GLY 126 HA3 -0.12 0.05 0.31 -0.51 4.01 3.74 1nlfB1 LEU 127 H 0.05 0.61 -0.13 -0.55 8.37 8.36 1nlfB1 LEU 127 HA 0.07 0.04 0.44 -0.75 4.35 4.14 1nlfB1 LEU 127 HB2 -0.01 0.10 0.13 -0.04 1.64 1.82 1nlfB1 LEU 127 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.55 1nlfB1 LEU 127 HG 0.41 0.04 0.05 -0.04 1.64 2.10 1nlfB1 LEU 127 HD13 0.24 -0.03 -0.10 -0.04 0.93 1.00 1nlfB1 LEU 127 HD23 0.25 -0.01 -0.06 -0.04 0.89 1.03 1nlfB1 LYS 128 H -0.26 0.58 -0.13 -0.55 8.42 8.05 1nlfB1 LYS 128 HA -0.19 0.03 0.39 -0.75 4.32 3.80 1nlfB1 LYS 128 HB2 -0.70 0.02 0.11 -0.04 1.87 1.25 1nlfB1 LYS 128 HB3 -0.29 0.07 0.15 -0.04 1.79 1.68 1nlfB1 LYS 128 HG2 -0.11 -0.00 -0.20 -0.04 1.46 1.10 1nlfB1 LYS 128 HG3 -0.15 0.01 0.04 -0.04 1.46 1.31 1nlfB1 LYS 128 HD2 -0.10 -0.01 -0.04 -0.04 1.69 1.49 1nlfB1 LYS 128 HD3 -0.08 -0.04 -0.04 -0.04 1.68 1.48 1nlfB1 LYS 128 HE2 0.05 -0.04 -0.04 -0.04 2.99 2.92 1nlfB1 LYS 128 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1nlfB1 ARG 129 H -0.10 0.50 -0.22 -0.55 8.46 8.09 1nlfB1 ARG 129 HA -0.05 -0.00 0.41 -0.75 4.34 3.95 1nlfB1 ARG 129 HB2 -0.06 0.15 0.16 -0.04 1.90 2.11 1nlfB1 ARG 129 HB3 -0.04 0.08 0.07 -0.04 1.80 1.87 1nlfB1 ARG 129 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 1nlfB1 ARG 129 HG3 -0.04 -0.07 -0.01 -0.04 1.67 1.52 1nlfB1 ARG 129 HD2 -0.02 0.02 -0.16 -0.04 3.22 3.02 1nlfB1 ARG 129 HD3 -0.03 0.03 0.15 -0.04 3.22 3.34 1nlfB1 ALA 130 H -0.03 0.40 -0.25 -0.55 8.40 7.98 1nlfB1 ALA 130 HA -0.01 0.05 0.44 -0.75 4.34 4.07 1nlfB1 ALA 130 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 1nlfB1 ALA 131 H -0.04 0.30 -0.48 -0.55 8.40 7.63 1nlfB1 ALA 131 HA -0.02 0.05 0.48 -0.75 4.34 4.09 1nlfB1 ALA 131 HB3 -0.05 0.00 0.00 -0.04 1.41 1.32 1nlfB1 GLU 132 H -0.03 0.27 -0.27 -0.55 8.60 8.02 1nlfB1 GLU 132 HA -0.03 -0.01 0.43 -0.75 4.29 3.94 1nlfB1 GLU 132 HB2 -0.02 0.14 0.14 -0.04 2.09 2.31 1nlfB1 GLU 132 HB3 -0.02 -0.08 0.03 -0.04 1.99 1.88 1nlfB1 GLU 132 HG2 -0.03 -0.03 0.06 -0.04 2.34 2.30 1nlfB1 GLU 132 HG3 -0.04 0.22 0.17 -0.04 2.34 2.65 1nlfB1 GLY 133 H -0.02 0.17 0.22 -0.55 8.43 8.26 1nlfB1 GLY 133 HA2 -0.01 -0.04 0.37 -0.51 4.01 3.82 1nlfB1 GLY 133 HA3 -0.01 0.01 0.45 -0.51 4.01 3.95 1nlfB1 ARG 134 H -0.02 0.45 -0.40 -0.55 8.46 7.93 1nlfB1 ARG 134 HA -0.01 0.16 1.00 -0.75 4.34 4.74 1nlfB1 ARG 134 HB2 -0.02 0.08 -0.08 -0.04 1.90 1.85 1nlfB1 ARG 134 HB3 -0.01 -0.05 -0.06 -0.04 1.80 1.64 1nlfB1 ARG 134 HG2 -0.00 -0.04 -0.27 -0.04 1.67 1.31 1nlfB1 ARG 134 HG3 -0.01 0.22 -0.31 -0.04 1.67 1.53 1nlfB1 ARG 134 HD2 0.00 0.17 -0.05 -0.04 3.22 3.30 1nlfB1 ARG 134 HD3 0.00 -0.11 -0.28 -0.04 3.22 2.79 1nlfB1 ARG 135 H -0.02 0.72 0.27 -0.55 8.46 8.89 1nlfB1 ARG 135 HA -0.03 0.11 0.66 -0.75 4.34 4.33 1nlfB1 ARG 135 HB2 -0.02 -0.04 0.01 -0.04 1.90 1.80 1nlfB1 ARG 135 HB3 -0.02 0.18 -0.10 -0.04 1.80 1.82 1nlfB1 ARG 135 HG2 -0.03 0.09 -0.21 -0.04 1.67 1.48 1nlfB1 ARG 135 HG3 -0.04 -0.10 -0.27 -0.04 1.67 1.22 1nlfB1 ARG 135 HD2 -0.04 -0.02 0.05 -0.04 3.22 3.17 1nlfB1 ARG 135 HD3 -0.03 0.04 -0.11 -0.04 3.22 3.08 1nlfB1 LEU 136 H -0.02 0.39 0.24 -0.55 8.37 8.43 1nlfB1 LEU 136 HA -0.05 0.25 0.81 -0.75 4.35 4.60 1nlfB1 LEU 136 HB2 -0.06 0.06 -0.21 -0.04 1.64 1.39 1nlfB1 LEU 136 HB3 -0.03 -0.00 -0.03 -0.04 1.64 1.54 1nlfB1 LEU 136 HG -0.06 -0.05 -0.49 -0.04 1.64 1.01 1nlfB1 LEU 136 HD13 -0.10 0.01 -0.18 -0.04 0.93 0.62 1nlfB1 LEU 136 HD23 -0.05 -0.01 -0.19 -0.04 0.89 0.60 1nlfB1 MET 137 H -0.06 0.61 0.25 -0.55 8.47 8.72 1nlfB1 MET 137 HA -0.04 0.33 1.00 -0.75 4.52 5.05 1nlfB1 MET 137 HB2 -0.04 0.08 -0.08 -0.04 2.15 2.08 1nlfB1 MET 137 HB3 -0.05 0.07 0.09 -0.04 2.03 2.09 1nlfB1 MET 137 HG2 -0.11 -0.15 -0.36 -0.04 2.63 1.97 1nlfB1 MET 137 HG3 -0.05 0.04 -0.09 -0.04 2.56 2.42 1nlfB1 MET 137 HE3 -0.00 0.03 -0.15 -0.04 2.10 1.93 1nlfB1 VAL 138 H -0.14 0.57 0.36 -0.55 8.24 8.48 1nlfB1 VAL 138 HA -0.17 0.35 1.10 -0.75 4.13 4.66 1nlfB1 VAL 138 HB -0.71 -0.08 0.13 -0.04 2.12 1.42 1nlfB1 VAL 138 HG13 -0.43 -0.03 -0.23 -0.04 0.97 0.24 1nlfB1 VAL 138 HG23 -0.10 0.03 -0.19 -0.04 0.95 0.65 1nlfB1 LEU 139 H -0.16 0.56 0.34 -0.55 8.37 8.56 1nlfB1 LEU 139 HA -0.31 0.24 0.86 -0.75 4.35 4.38 1nlfB1 LEU 139 HB2 -0.27 -0.13 0.14 -0.04 1.64 1.33 1nlfB1 LEU 139 HB3 -1.28 0.01 -0.09 -0.04 1.64 0.24 1nlfB1 LEU 139 HG -0.26 0.07 -0.16 -0.04 1.64 1.25 1nlfB1 LEU 139 HD13 -0.52 -0.00 -0.09 -0.04 0.93 0.28 1nlfB1 LEU 139 HD23 -0.55 0.04 -0.23 -0.04 0.89 0.10 1nlfB1 ASP 140 H 0.14 0.63 0.15 -0.55 8.40 8.76 1nlfB1 ASP 140 HA 0.07 0.02 0.96 -0.75 4.63 4.92 1nlfB1 ASP 140 HB2 -0.05 0.08 -0.26 -0.04 2.71 2.45 1nlfB1 ASP 140 HB3 0.17 0.01 0.11 -0.04 2.70 2.95 1nlfB1 THR 141 H 0.13 0.10 0.11 -0.55 8.28 8.07 1nlfB1 THR 141 HA 0.09 0.20 0.45 -0.75 4.39 4.37 1nlfB1 THR 141 HB -0.04 0.22 -0.07 -0.04 4.32 4.40 1nlfB1 THR 141 HG23 -0.31 0.00 -0.10 -0.04 1.22 0.78 1nlfB1 LEU 142 H 0.16 0.74 0.26 -0.55 8.37 8.99 1nlfB1 LEU 142 HA 0.08 0.09 0.30 -0.75 4.35 4.07 1nlfB1 LEU 142 HB2 -0.31 0.08 0.10 -0.04 1.64 1.47 1nlfB1 LEU 142 HB3 0.04 -0.06 0.14 -0.04 1.64 1.72 1nlfB1 LEU 142 HG 0.02 -0.04 -0.29 -0.04 1.64 1.29 1nlfB1 LEU 142 HD13 -0.42 0.01 -0.05 -0.04 0.93 0.43 1nlfB1 LEU 142 HD23 -0.84 0.01 -0.07 -0.04 0.89 -0.05 1nlfB1 ARG 143 H 0.13 0.03 -0.18 -0.55 8.46 7.88 1nlfB1 ARG 143 HA -0.06 0.07 0.37 -0.75 4.34 3.96 1nlfB1 ARG 143 HB2 0.10 -0.05 0.12 -0.04 1.90 2.03 1nlfB1 ARG 143 HB3 0.05 -0.04 0.02 -0.04 1.80 1.79 1nlfB1 ARG 143 HG2 0.02 -0.03 0.02 -0.04 1.67 1.64 1nlfB1 ARG 143 HG3 -0.06 0.08 -0.07 -0.04 1.67 1.58 1nlfB1 ARG 143 HD2 0.03 -0.06 0.07 -0.04 3.22 3.21 1nlfB1 ARG 143 HD3 -0.02 -0.00 0.05 -0.04 3.22 3.21 1nlfB1 ARG 144 H 0.07 0.37 -0.37 -0.55 8.46 7.97 1nlfB1 ARG 144 HA -0.19 0.21 0.83 -0.75 4.34 4.44 1nlfB1 ARG 144 HB2 -0.11 -0.05 0.07 -0.04 1.90 1.78 1nlfB1 ARG 144 HB3 -0.40 0.04 0.16 -0.04 1.80 1.56 1nlfB1 ARG 144 HG2 -0.07 -0.10 -0.07 -0.04 1.67 1.39 1nlfB1 ARG 144 HG3 -0.10 0.05 0.01 -0.04 1.67 1.59 1nlfB1 ARG 144 HD2 -0.19 -0.03 0.12 -0.04 3.22 3.08 1nlfB1 ARG 144 HD3 -0.18 0.13 0.12 -0.04 3.22 3.25 1nlfB1 PHE 145 H 0.11 0.57 -0.20 -0.55 8.34 8.26 1nlfB1 PHE 145 HA -0.20 0.32 0.86 -0.75 4.62 4.84 1nlfB1 PHE 145 HB2 -0.04 0.06 0.04 -0.04 3.15 3.17 1nlfB1 PHE 145 HB3 -0.06 -0.10 0.09 -0.04 3.06 2.95 1nlfB1 PHE 145 HD2 -0.09 0.02 -0.19 -0.04 7.28 6.99 1nlfB1 PHE 145 HE2 -0.04 -0.06 -0.21 -0.04 7.38 7.02 1nlfB1 PHE 145 HZ -0.03 0.14 -0.04 -0.04 7.32 7.35 1nlfB1 HIS 146 H -0.16 0.41 -0.00 -0.55 8.41 8.10 1nlfB1 HIS 146 HA -0.03 -0.03 0.56 -0.75 4.63 4.37 1nlfB1 HIS 146 HB2 -0.02 -0.10 0.11 -0.04 3.26 3.22 1nlfB1 HIS 146 HB3 -0.01 0.12 -0.22 -0.04 3.20 3.04 1nlfB1 HIS 146 HD2 -0.05 0.17 -0.18 -0.04 6.97 6.87 1nlfB1 HIS 146 HE1 -0.02 0.05 -0.30 -0.04 7.75 7.43 1nlfB1 ILE 147 H 0.07 0.09 0.09 -0.55 8.25 7.95 1nlfB1 ILE 147 HA -0.14 0.32 0.99 -0.75 4.18 4.59 1nlfB1 ILE 147 HB -0.03 0.01 0.19 -0.04 1.89 2.02 1nlfB1 ILE 147 HG12 0.02 -0.08 0.01 -0.04 1.49 1.40 1nlfB1 ILE 147 HG13 0.02 -0.01 -0.13 -0.04 1.21 1.06 1nlfB1 ILE 147 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.69 1nlfB1 ILE 147 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1nlfB1 GLU 148 H 0.52 0.05 -0.18 -0.55 8.60 8.44 1nlfB1 GLU 148 HA 0.08 0.23 0.76 -0.75 4.29 4.60 1nlfB1 GLU 148 HB2 0.12 0.04 -0.19 -0.04 2.09 2.02 1nlfB1 GLU 148 HB3 0.05 -0.06 0.08 -0.04 1.99 2.02 1nlfB1 GLU 148 HG2 0.16 -0.13 -0.04 -0.04 2.34 2.29 1nlfB1 GLU 148 HG3 0.01 0.08 -0.09 -0.04 2.34 2.31 1nlfB1 GLU 149 H 0.05 0.15 0.14 -0.55 8.60 8.39 1nlfB1 GLU 149 HA 0.06 0.15 0.63 -0.75 4.29 4.38 1nlfB1 GLU 149 HB2 0.03 0.04 0.17 -0.04 2.09 2.30 1nlfB1 GLU 149 HB3 0.03 -0.11 0.09 -0.04 1.99 1.96 1nlfB1 GLU 149 HG2 0.02 0.05 0.01 -0.04 2.34 2.37 1nlfB1 GLU 149 HG3 0.03 -0.05 0.02 -0.04 2.34 2.29 1nlfB1 GLU 150 H 0.10 0.24 0.11 -0.55 8.60 8.50 1nlfB1 GLU 150 HA 0.01 0.12 0.31 -0.75 4.29 3.98 1nlfB1 GLU 150 HB2 0.10 0.00 0.01 -0.04 2.09 2.16 1nlfB1 GLU 150 HB3 0.04 0.03 0.05 -0.04 1.99 2.06 1nlfB1 GLU 150 HG2 0.29 0.02 -0.10 -0.04 2.34 2.50 1nlfB1 GLU 150 HG3 0.19 0.06 0.04 -0.04 2.34 2.58 1nlfB1 ASN 151 H 0.03 -0.00 -0.47 -0.55 8.53 7.54 1nlfB1 ASN 151 HA 0.02 0.23 0.63 -0.75 4.76 4.88 1nlfB1 ASN 151 HB2 0.02 0.04 0.10 -0.04 2.88 3.00 1nlfB1 ASN 151 HB3 0.03 0.00 -0.03 -0.04 2.79 2.75 1nlfB1 ASN 151 HD21 0.02 0.02 -0.03 -0.04 7.03 7.01 1nlfB1 ASN 151 HD22 0.03 0.01 -0.03 -0.04 7.74 7.71 1nlfB1 ALA 152 H 0.01 0.43 -0.36 -0.55 8.40 7.92 1nlfB1 ALA 152 HA 0.00 0.13 0.82 -0.75 4.34 4.55 1nlfB1 ALA 152 HB3 0.01 0.01 0.14 -0.04 1.41 1.52 1nlfB1 SER 153 H -0.00 0.22 0.10 -0.55 8.46 8.23 1nlfB1 SER 153 HA -0.02 0.15 0.27 -0.75 4.49 4.14 1nlfB1 SER 153 HB2 -0.01 0.06 0.01 -0.04 3.95 3.97 1nlfB1 SER 153 HB3 -0.00 0.07 0.09 -0.04 3.93 4.05 1nlfB1 GLY 154 H -0.01 0.06 -0.13 -0.55 8.43 7.81 1nlfB1 GLY 154 HA2 -0.01 0.11 0.42 -0.51 4.01 4.02 1nlfB1 GLY 154 HA3 -0.01 0.05 0.30 -0.51 4.01 3.84 1nlfB1 PRO 155 HA -0.02 0.08 0.46 -0.51 4.44 4.45 1nlfB1 PRO 155 HB2 -0.01 0.11 0.11 -0.04 2.28 2.44 1nlfB1 PRO 155 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.06 1nlfB1 PRO 155 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 1nlfB1 PRO 155 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 1nlfB1 PRO 155 HD2 -0.01 0.09 -0.12 -0.04 3.68 3.60 1nlfB1 PRO 155 HD3 -0.01 0.07 0.10 -0.04 3.65 3.78 1nlfB1 MET 156 H -0.05 0.61 -0.15 -0.55 8.47 8.33 1nlfB1 MET 156 HA -0.17 -0.05 0.42 -0.75 4.52 3.96 1nlfB1 MET 156 HB2 -0.06 0.14 -0.01 -0.04 2.15 2.18 1nlfB1 MET 156 HB3 -0.12 -0.03 0.03 -0.04 2.03 1.87 1nlfB1 MET 156 HG2 -0.06 0.20 0.02 -0.04 2.63 2.75 1nlfB1 MET 156 HG3 -0.08 0.13 -0.01 -0.04 2.56 2.56 1nlfB1 MET 156 HE3 -0.42 0.00 -0.04 -0.04 2.10 1.59 1nlfB1 ALA 157 H -0.04 0.41 -0.43 -0.55 8.40 7.80 1nlfB1 ALA 157 HA -0.02 0.04 0.46 -0.75 4.34 4.07 1nlfB1 ALA 157 HB3 -0.02 0.07 0.14 -0.04 1.41 1.57 1nlfB1 GLN 158 H -0.04 0.34 -0.16 -0.55 8.47 8.07 1nlfB1 GLN 158 HA -0.03 0.08 0.46 -0.75 4.36 4.12 1nlfB1 GLN 158 HB2 -0.03 0.10 0.16 -0.04 2.15 2.34 1nlfB1 GLN 158 HB3 -0.03 -0.01 0.03 -0.04 2.02 1.96 1nlfB1 GLN 158 HG2 -0.03 0.00 0.02 -0.04 2.40 2.35 1nlfB1 GLN 158 HG3 -0.02 0.17 0.09 -0.04 2.39 2.59 1nlfB1 GLN 158 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 1nlfB1 GLN 158 HE22 -0.02 -0.01 -0.18 -0.04 7.69 7.45 1nlfB1 VAL 159 H -0.08 0.39 -0.09 -0.55 8.24 7.92 1nlfB1 VAL 159 HA -0.03 0.04 0.37 -0.75 4.13 3.75 1nlfB1 VAL 159 HB -0.23 0.04 0.14 -0.04 2.12 2.03 1nlfB1 VAL 159 HG13 -0.25 -0.00 -0.19 -0.04 0.97 0.49 1nlfB1 VAL 159 HG23 -0.14 0.00 -0.02 -0.04 0.95 0.75 1nlfB1 ILE 160 H -0.09 0.71 -0.02 -0.55 8.25 8.31 1nlfB1 ILE 160 HA -0.04 -0.00 0.42 -0.75 4.18 3.80 1nlfB1 ILE 160 HB -0.02 0.10 0.12 -0.04 1.89 2.06 1nlfB1 ILE 160 HG12 -0.11 -0.08 -0.00 -0.04 1.49 1.25 1nlfB1 ILE 160 HG13 -0.13 0.04 0.10 -0.04 1.21 1.17 1nlfB1 ILE 160 HG23 0.07 0.01 -0.08 -0.04 0.93 0.89 1nlfB1 ILE 160 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77 1nlfB1 GLY 161 H -0.01 0.45 -0.36 -0.55 8.43 7.97 1nlfB1 GLY 161 HA2 0.03 0.00 0.40 -0.51 4.01 3.93 1nlfB1 GLY 161 HA3 0.00 0.12 0.34 -0.51 4.01 3.97 1nlfB1 ARG 162 H 0.02 0.45 -0.32 -0.55 8.46 8.07 1nlfB1 ARG 162 HA 0.11 0.05 0.50 -0.75 4.34 4.24 1nlfB1 ARG 162 HB2 0.11 0.09 0.13 -0.04 1.90 2.19 1nlfB1 ARG 162 HB3 0.35 -0.04 0.04 -0.04 1.80 2.12 1nlfB1 ARG 162 HG2 -0.17 -0.05 0.02 -0.04 1.67 1.43 1nlfB1 ARG 162 HG3 -0.04 0.30 0.09 -0.04 1.67 1.97 1nlfB1 ARG 162 HD2 0.02 -0.04 -0.12 -0.04 3.22 3.04 1nlfB1 ARG 162 HD3 -0.19 0.00 0.03 -0.04 3.22 3.02 1nlfB1 MET 163 H 0.06 0.35 -0.20 -0.55 8.47 8.14 1nlfB1 MET 163 HA 0.07 0.04 0.45 -0.75 4.52 4.33 1nlfB1 MET 163 HB2 0.06 0.15 0.15 -0.04 2.15 2.47 1nlfB1 MET 163 HB3 0.06 -0.03 0.02 -0.04 2.03 2.03 1nlfB1 MET 163 HG2 0.00 -0.02 -0.01 -0.04 2.63 2.56 1nlfB1 MET 163 HG3 -0.00 0.17 0.07 -0.04 2.56 2.75 1nlfB1 MET 163 HE3 -0.25 -0.00 -0.08 -0.04 2.10 1.73 1nlfB1 GLU 164 H 0.07 0.47 -0.17 -0.55 8.60 8.42 1nlfB1 GLU 164 HA 0.06 -0.00 0.40 -0.75 4.29 3.99 1nlfB1 GLU 164 HB2 0.06 0.15 0.13 -0.04 2.09 2.39 1nlfB1 GLU 164 HB3 0.06 -0.03 0.08 -0.04 1.99 2.05 1nlfB1 GLU 164 HG2 0.06 -0.10 0.06 -0.04 2.34 2.32 1nlfB1 GLU 164 HG3 0.06 0.41 0.09 -0.04 2.34 2.85 1nlfB1 ALA 165 H 0.10 0.43 -0.20 -0.55 8.40 8.19 1nlfB1 ALA 165 HA 0.08 0.05 0.42 -0.75 4.34 4.13 1nlfB1 ALA 165 HB3 0.17 0.03 0.12 -0.04 1.41 1.68 1nlfB1 ILE 166 H 0.13 0.43 -0.20 -0.55 8.25 8.06 1nlfB1 ILE 166 HA -0.01 0.01 0.45 -0.75 4.18 3.87 1nlfB1 ILE 166 HB 0.00 0.08 0.14 -0.04 1.89 2.07 1nlfB1 ILE 166 HG12 -0.38 -0.06 0.04 -0.04 1.49 1.05 1nlfB1 ILE 166 HG13 -0.01 0.12 0.08 -0.04 1.21 1.36 1nlfB1 ILE 166 HG23 -0.07 0.01 -0.20 -0.04 0.93 0.63 1nlfB1 ILE 166 HD13 -0.22 -0.02 -0.10 -0.04 0.88 0.50 1nlfB1 ALA 167 H 0.03 0.51 -0.13 -0.55 8.40 8.26 1nlfB1 ALA 167 HA -0.01 0.25 0.35 -0.75 4.34 4.18 1nlfB1 ALA 167 HB3 0.01 -0.06 -0.20 -0.04 1.41 1.11 1nlfB1 ALA 168 H 0.04 0.52 -0.17 -0.55 8.40 8.24 1nlfB1 ALA 168 HA 0.05 0.11 0.49 -0.75 4.34 4.24 1nlfB1 ALA 168 HB3 0.09 -0.02 0.08 -0.04 1.41 1.52 1nlfB1 ASP 169 H 0.01 0.52 -0.11 -0.55 8.40 8.26 1nlfB1 ASP 169 HA -0.05 -0.01 0.48 -0.75 4.63 4.30 1nlfB1 ASP 169 HB2 0.01 0.19 0.20 -0.04 2.71 3.08 1nlfB1 ASP 169 HB3 -0.00 0.01 0.11 -0.04 2.70 2.77 1nlfB1 THR 170 H -0.02 0.54 -0.08 -0.55 8.28 8.18 1nlfB1 THR 170 HA -0.02 0.10 0.76 -0.75 4.39 4.47 1nlfB1 THR 170 HB -0.03 -0.03 -0.09 -0.04 4.32 4.13 1nlfB1 THR 170 HG23 -0.04 -0.00 -0.02 -0.04 1.22 1.12 1nlfB1 GLY 171 H -0.01 0.51 -0.15 -0.55 8.43 8.23 1nlfB1 GLY 171 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 1nlfB1 GLY 171 HA3 -0.02 0.06 0.64 -0.51 4.01 4.18 1nlfB1 CYS 172 H -0.02 -0.03 -0.39 -0.55 8.50 7.51 1nlfB1 CYS 172 HA -0.03 0.23 0.55 -0.75 4.58 4.58 1nlfB1 CYS 172 HB2 -0.03 0.29 -0.01 -0.04 2.97 3.18 1nlfB1 CYS 172 HB3 -0.03 -0.17 -0.02 -0.04 2.97 2.71 1nlfB1 SER 173 H -0.05 0.54 0.29 -0.55 8.46 8.69 1nlfB1 SER 173 HA -0.05 0.08 0.52 -0.75 4.49 4.29 1nlfB1 SER 173 HB2 -0.10 0.05 0.16 -0.04 3.95 4.01 1nlfB1 SER 173 HB3 -0.12 0.01 0.09 -0.04 3.93 3.87 1nlfB1 ILE 174 H -0.04 0.58 0.34 -0.55 8.25 8.58 1nlfB1 ILE 174 HA -0.05 0.33 1.10 -0.75 4.18 4.80 1nlfB1 ILE 174 HB 0.02 -0.06 0.11 -0.04 1.89 1.92 1nlfB1 ILE 174 HG12 -0.04 0.03 -0.10 -0.04 1.49 1.34 1nlfB1 ILE 174 HG13 -0.02 0.18 -0.40 -0.04 1.21 0.92 1nlfB1 ILE 174 HG23 0.01 -0.04 -0.19 -0.04 0.93 0.67 1nlfB1 ILE 174 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1nlfB1 VAL 175 H -0.06 0.64 0.32 -0.55 8.24 8.58 1nlfB1 VAL 175 HA -0.04 0.31 1.05 -0.75 4.13 4.69 1nlfB1 VAL 175 HB -0.06 -0.01 0.03 -0.04 2.12 2.04 1nlfB1 VAL 175 HG13 0.08 -0.04 -0.34 -0.04 0.97 0.63 1nlfB1 VAL 175 HG23 -0.15 0.00 -0.27 -0.04 0.95 0.49 1nlfB1 PHE 176 H -0.27 0.61 0.41 -0.55 8.34 8.54 1nlfB1 PHE 176 HA -0.11 0.17 1.19 -0.75 4.62 5.11 1nlfB1 PHE 176 HB2 -0.07 -0.08 0.15 -0.04 3.15 3.11 1nlfB1 PHE 176 HB3 -0.11 0.04 0.02 -0.04 3.06 2.97 1nlfB1 PHE 176 HD2 0.00 0.05 -0.24 -0.04 7.28 7.05 1nlfB1 PHE 176 HE2 -0.06 -0.01 -0.12 -0.04 7.38 7.15 1nlfB1 PHE 176 HZ -0.07 0.06 -0.11 -0.04 7.32 7.17 1nlfB1 LEU 177 H 0.11 0.64 0.44 -0.55 8.37 9.02 1nlfB1 LEU 177 HA 0.07 0.30 0.90 -0.75 4.35 4.87 1nlfB1 LEU 177 HB2 0.02 -0.18 0.18 -0.04 1.64 1.62 1nlfB1 LEU 177 HB3 0.01 -0.04 0.08 -0.04 1.64 1.66 1nlfB1 LEU 177 HG -0.00 0.08 -0.08 -0.04 1.64 1.60 1nlfB1 LEU 177 HD13 0.08 -0.02 -0.21 -0.04 0.93 0.74 1nlfB1 LEU 177 HD23 0.02 -0.00 -0.27 -0.04 0.89 0.59 1nlfB1 HIS 178 H 0.10 0.56 0.34 -0.55 8.41 8.87 1nlfB1 HIS 178 HA 0.03 -0.05 0.80 -0.75 4.63 4.66 1nlfB1 HIS 178 HB2 0.37 0.07 -0.21 -0.04 3.26 3.46 1nlfB1 HIS 178 HB3 0.14 0.04 -0.01 -0.04 3.20 3.33 1nlfB1 HIS 178 HD2 0.09 -0.03 -0.17 -0.04 6.97 6.82 1nlfB1 HIS 178 HE1 0.08 -0.02 -0.00 -0.04 7.75 7.77 1nlfB1 HIS 179 H -0.24 0.10 0.15 -0.55 8.41 7.87 1nlfB1 HIS 179 HA -0.08 0.32 0.75 -0.75 4.63 4.87 1nlfB1 HIS 179 HB2 -0.10 0.02 0.18 -0.04 3.26 3.33 1nlfB1 HIS 179 HB3 -0.06 -0.03 0.08 -0.04 3.20 3.14 1nlfB1 HIS 179 HD2 0.01 0.05 0.04 -0.04 6.97 7.02 1nlfB1 HIS 179 HE1 0.04 -0.07 -0.02 -0.04 7.75 7.66 1nlfB1 ALA 180 H 0.02 0.65 -0.02 -0.55 8.40 8.51 1nlfB1 ALA 180 HA -0.04 0.11 0.10 -0.75 4.34 3.75 1nlfB1 ALA 180 HB3 0.02 -0.01 -0.07 -0.04 1.41 1.30 1nlfB1 VAL 201 HA 0.00 0.04 0.20 -0.75 4.13 3.62 1nlfB1 VAL 201 HB 0.02 -0.23 0.25 -0.04 2.12 2.12 1nlfB1 VAL 201 HG13 0.02 0.04 -0.15 -0.04 0.97 0.84 1nlfB1 VAL 201 HG23 0.02 0.02 0.08 -0.04 0.95 1.03 1nlfB1 LEU 202 H 0.00 -0.02 0.22 -0.55 8.37 8.03 1nlfB1 LEU 202 HA -0.02 0.23 0.80 -0.75 4.35 4.61 1nlfB1 LEU 202 HB2 -0.07 0.05 -0.03 -0.04 1.64 1.55 1nlfB1 LEU 202 HB3 -0.10 -0.02 0.02 -0.04 1.64 1.50 1nlfB1 LEU 202 HG -0.02 0.02 -0.04 -0.04 1.64 1.56 1nlfB1 LEU 202 HD13 -0.14 0.02 0.03 -0.04 0.93 0.81 1nlfB1 LEU 202 HD23 -0.51 -0.02 -0.05 -0.04 0.89 0.27 1nlfB1 VAL 203 H 0.01 0.00 0.15 -0.55 8.24 7.85 1nlfB1 VAL 203 HA 0.02 0.16 0.56 -0.75 4.13 4.11 1nlfB1 VAL 203 HB 0.01 -0.05 0.02 -0.04 2.12 2.05 1nlfB1 VAL 203 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.86 1nlfB1 VAL 203 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.84 1nlfB1 ASP 204 H 0.00 0.09 -0.28 -0.55 8.40 7.67 1nlfB1 ASP 204 HA -0.00 0.13 0.37 -0.75 4.63 4.38 1nlfB1 ASP 204 HB2 0.00 0.03 -0.12 -0.04 2.71 2.58 1nlfB1 ASP 204 HB3 0.00 0.01 -0.03 -0.04 2.70 2.64 1nlfB1 ASN 205 H 0.02 0.07 -0.74 -0.55 8.53 7.34 1nlfB1 ASN 205 HA 0.02 0.19 0.66 -0.75 4.76 4.87 1nlfB1 ASN 205 HB2 0.03 0.07 -0.08 -0.04 2.88 2.85 1nlfB1 ASN 205 HB3 0.02 -0.01 0.06 -0.04 2.79 2.81 1nlfB1 ASN 205 HD21 -0.01 -0.01 -0.11 -0.04 7.03 6.85 1nlfB1 ASN 205 HD22 -0.02 -0.00 -0.18 -0.04 7.74 7.50 1nlfB1 ILE 206 H 0.03 0.34 -0.43 -0.55 8.25 7.65 1nlfB1 ILE 206 HA 0.08 0.18 0.94 -0.75 4.18 4.63 1nlfB1 ILE 206 HB 0.02 -0.00 0.03 -0.04 1.89 1.90 1nlfB1 ILE 206 HG12 0.14 0.07 -0.16 -0.04 1.49 1.50 1nlfB1 ILE 206 HG13 0.15 -0.08 -0.10 -0.04 1.21 1.15 1nlfB1 ILE 206 HG23 0.03 -0.05 -0.02 -0.04 0.93 0.85 1nlfB1 ILE 206 HD13 0.26 0.04 -0.17 -0.04 0.88 0.98 1nlfB1 ARG 207 H 0.09 0.21 0.18 -0.55 8.46 8.39 1nlfB1 ARG 207 HA 0.03 0.21 0.75 -0.75 4.34 4.57 1nlfB1 ARG 207 HB2 0.10 0.04 0.12 -0.04 1.90 2.12 1nlfB1 ARG 207 HB3 0.07 -0.05 0.05 -0.04 1.80 1.84 1nlfB1 ARG 207 HG2 0.03 0.05 -0.11 -0.04 1.67 1.60 1nlfB1 ARG 207 HG3 0.05 0.02 -0.08 -0.04 1.67 1.63 1nlfB1 ARG 207 HD2 0.08 0.02 -0.01 -0.04 3.22 3.27 1nlfB1 ARG 207 HD3 0.05 -0.04 0.00 -0.04 3.22 3.19 1nlfB1 TRP 208 H 0.18 0.14 0.12 -0.55 7.97 7.87 1nlfB1 TRP 208 HA -0.04 0.45 0.96 -0.75 4.62 5.23 1nlfB1 TRP 208 HB2 -0.01 -0.00 -0.03 -0.04 3.23 3.15 1nlfB1 TRP 208 HB3 -0.04 -0.07 0.14 -0.04 3.23 3.21 1nlfB1 TRP 208 HD1 -0.01 0.13 -0.08 -0.04 7.22 7.21 1nlfB1 TRP 208 HE1 -0.10 0.36 -0.06 -0.04 10.20 10.36 1nlfB1 TRP 208 HE3 -0.10 -0.24 -0.14 -0.04 7.59 7.07 1nlfB1 TRP 208 HZ2 -0.11 0.05 -0.14 -0.04 7.44 7.20 1nlfB1 TRP 208 HZ3 -0.07 -0.08 -0.32 -0.04 7.13 6.62 1nlfB1 TRP 208 HH2 0.04 -0.04 -0.16 -0.04 7.19 6.98 1nlfB1 GLN 209 H -0.69 0.65 0.32 -0.55 8.47 8.21 1nlfB1 GLN 209 HA -0.45 0.24 1.02 -0.75 4.36 4.41 1nlfB1 GLN 209 HB2 -0.17 0.04 -0.18 -0.04 2.15 1.81 1nlfB1 GLN 209 HB3 -0.23 -0.07 0.02 -0.04 2.02 1.70 1nlfB1 GLN 209 HG2 -0.17 0.12 -0.14 -0.04 2.40 2.17 1nlfB1 GLN 209 HG3 -0.14 -0.04 0.01 -0.04 2.39 2.18 1nlfB1 GLN 209 HE21 -0.00 -0.06 -0.09 -0.04 6.97 6.77 1nlfB1 GLN 209 HE22 -0.02 -0.01 -0.09 -0.04 7.69 7.53 1nlfB1 SER 210 H -0.54 0.73 0.52 -0.55 8.46 8.63 1nlfB1 SER 210 HA -0.54 0.13 1.18 -0.75 4.49 4.51 1nlfB1 SER 210 HB2 -0.28 0.06 0.15 -0.04 3.95 3.83 1nlfB1 SER 210 HB3 -0.98 0.03 -0.02 -0.04 3.93 2.92 1nlfB1 TYR 211 H -0.60 0.53 0.43 -0.55 8.29 8.10 1nlfB1 TYR 211 HA 0.01 0.22 1.00 -0.75 4.56 5.03 1nlfB1 TYR 211 HB2 -0.03 0.06 0.11 -0.04 3.06 3.16 1nlfB1 TYR 211 HB3 -0.09 -0.04 -0.21 -0.04 2.98 2.59 1nlfB1 TYR 211 HD2 -0.12 -0.03 -0.39 -0.04 7.15 6.57 1nlfB1 TYR 211 HE2 -0.18 0.03 -0.37 -0.04 6.85 6.29 1nlfB1 LEU 212 H 0.22 0.48 0.40 -0.55 8.37 8.92 1nlfB1 LEU 212 HA 0.14 0.41 0.89 -0.75 4.35 5.03 1nlfB1 LEU 212 HB2 0.14 -0.09 -0.12 -0.04 1.64 1.53 1nlfB1 LEU 212 HB3 0.13 -0.09 -0.12 -0.04 1.64 1.53 1nlfB1 LEU 212 HG 0.14 0.09 -0.19 -0.04 1.64 1.64 1nlfB1 LEU 212 HD13 0.20 0.06 -0.14 -0.04 0.93 1.02 1nlfB1 LEU 212 HD23 0.07 -0.06 -0.46 -0.04 0.89 0.40 1nlfB1 SER 213 H 0.14 0.48 0.21 -0.55 8.46 8.74 1nlfB1 SER 213 HA 0.12 0.06 0.82 -0.75 4.49 4.73 1nlfB1 SER 213 HB2 0.11 -0.02 0.07 -0.04 3.95 4.07 1nlfB1 SER 213 HB3 0.08 0.03 0.01 -0.04 3.93 4.01 1nlfB1 SER 214 H 0.12 0.08 0.13 -0.55 8.46 8.24 1nlfB1 SER 214 HA 0.21 0.16 0.62 -0.75 4.49 4.71 1nlfB1 SER 214 HB2 0.10 -0.09 0.07 -0.04 3.95 3.98 1nlfB1 SER 214 HB3 0.11 0.14 0.08 -0.04 3.93 4.22 1nlfB1 MET 215 H 0.32 0.64 0.28 -0.55 8.47 9.16 1nlfB1 MET 215 HA 0.44 -0.05 0.40 -0.75 4.52 4.55 1nlfB1 MET 215 HB2 0.17 0.02 0.00 -0.04 2.15 2.29 1nlfB1 MET 215 HB3 0.17 0.20 0.20 -0.04 2.03 2.55 1nlfB1 MET 215 HG2 0.03 0.03 -0.26 -0.04 2.63 2.38 1nlfB1 MET 215 HG3 -0.06 -0.10 -0.11 -0.04 2.56 2.25 1nlfB1 MET 215 HE3 -1.46 0.02 -0.13 -0.04 2.10 0.49 1nlfB1 THR 216 H 0.21 0.05 0.19 -0.55 8.28 8.18 1nlfB1 THR 216 HA 0.09 0.24 0.68 -0.75 4.39 4.64 1nlfB1 THR 216 HB 0.07 -0.09 0.18 -0.04 4.32 4.44 1nlfB1 THR 216 HG23 0.09 0.07 0.03 -0.04 1.22 1.38 1nlfB1 SER 217 H 0.05 0.21 0.16 -0.55 8.46 8.34 1nlfB1 SER 217 HA 0.04 0.09 0.42 -0.75 4.49 4.29 1nlfB1 SER 217 HB2 0.03 -0.01 0.16 -0.04 3.95 4.10 1nlfB1 SER 217 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 1nlfB1 ALA 218 H 0.05 0.09 -0.09 -0.55 8.40 7.91 1nlfB1 ALA 218 HA 0.04 0.09 0.37 -0.75 4.34 4.09 1nlfB1 ALA 218 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 1nlfB1 GLU 219 H 0.13 0.03 -0.33 -0.55 8.60 7.88 1nlfB1 GLU 219 HA 0.26 0.12 0.45 -0.75 4.29 4.37 1nlfB1 GLU 219 HB2 0.25 -0.03 0.08 -0.04 2.09 2.35 1nlfB1 GLU 219 HB3 0.49 0.09 -0.01 -0.04 1.99 2.52 1nlfB1 GLU 219 HG2 0.32 0.08 -0.03 -0.04 2.34 2.67 1nlfB1 GLU 219 HG3 0.20 -0.13 0.00 -0.04 2.34 2.37 1nlfB1 ALA 220 H 0.06 0.46 -0.21 -0.55 8.40 8.16 1nlfB1 ALA 220 HA -0.11 0.04 0.37 -0.75 4.34 3.89 1nlfB1 ALA 220 HB3 -0.01 0.08 -0.01 -0.04 1.41 1.43 1nlfB1 GLU 221 H 0.02 0.41 -0.15 -0.55 8.60 8.33 1nlfB1 GLU 221 HA -0.02 0.06 0.40 -0.75 4.29 3.98 1nlfB1 GLU 221 HB2 -0.00 0.07 0.02 -0.04 2.09 2.14 1nlfB1 GLU 221 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.92 1nlfB1 GLU 221 HG2 0.02 0.26 0.12 -0.04 2.34 2.70 1nlfB1 GLU 221 HG3 0.01 -0.11 -0.02 -0.04 2.34 2.18 1nlfB1 GLU 222 H 0.03 0.23 -0.42 -0.55 8.60 7.90 1nlfB1 GLU 222 HA -0.13 0.10 0.47 -0.75 4.29 3.98 1nlfB1 GLU 222 HB2 0.01 0.05 0.13 -0.04 2.09 2.23 1nlfB1 GLU 222 HB3 0.08 0.07 0.10 -0.04 1.99 2.20 1nlfB1 GLU 222 HG2 -0.07 -0.05 -0.01 -0.04 2.34 2.18 1nlfB1 GLU 222 HG3 -0.47 -0.02 -0.01 -0.04 2.34 1.80 1nlfB1 TRP 223 H 0.08 0.33 -0.32 -0.55 7.97 7.52 1nlfB1 TRP 223 HA -0.10 0.14 0.92 -0.75 4.62 4.83 1nlfB1 TRP 223 HB2 -0.44 0.03 0.03 -0.04 3.23 2.81 1nlfB1 TRP 223 HB3 -0.41 -0.04 0.06 -0.04 3.23 2.81 1nlfB1 TRP 223 HD1 0.04 0.13 -0.05 -0.04 7.22 7.31 1nlfB1 TRP 223 HE1 0.32 -0.05 -0.10 -0.04 10.20 10.34 1nlfB1 TRP 223 HE3 -0.10 -0.03 -0.48 -0.04 7.59 6.94 1nlfB1 TRP 223 HZ2 0.17 -0.01 -0.07 -0.04 7.44 7.48 1nlfB1 TRP 223 HZ3 0.06 0.12 -0.18 -0.04 7.13 7.09 1nlfB1 TRP 223 HH2 0.10 0.02 -0.04 -0.04 7.19 7.22 1nlfB1 GLY 224 H -0.05 0.23 -0.31 -0.55 8.43 7.75 1nlfB1 GLY 224 HA2 -0.04 -0.03 0.25 -0.51 4.01 3.68 1nlfB1 GLY 224 HA3 -0.04 0.09 0.39 -0.51 4.01 3.95 1nlfB1 VAL 225 H -0.07 0.55 -0.10 -0.55 8.24 8.07 1nlfB1 VAL 225 HA -0.08 0.13 0.74 -0.75 4.13 4.17 1nlfB1 VAL 225 HB -0.18 -0.13 0.06 -0.04 2.12 1.82 1nlfB1 VAL 225 HG13 0.01 0.04 -0.25 -0.04 0.97 0.73 1nlfB1 VAL 225 HG23 -0.60 0.04 -0.17 -0.04 0.95 0.18 1nlfB1 ASP 226 H 0.01 0.15 0.08 -0.55 8.40 8.10 1nlfB1 ASP 226 HA 0.00 0.04 0.41 -0.75 4.63 4.32 1nlfB1 ASP 226 HB2 0.02 -0.00 0.08 -0.04 2.71 2.77 1nlfB1 ASP 226 HB3 0.01 0.02 0.07 -0.04 2.70 2.75 1nlfB1 ASP 227 H 0.02 0.09 0.14 -0.55 8.40 8.09 1nlfB1 ASP 227 HA 0.03 0.03 0.42 -0.75 4.63 4.35 1nlfB1 ASP 227 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 1nlfB1 ASP 227 HB3 0.02 0.06 0.01 -0.04 2.70 2.74 1nlfB1 ASP 228 H 0.02 0.12 0.13 -0.55 8.40 8.12 1nlfB1 ASP 228 HA 0.01 0.01 0.36 -0.75 4.63 4.26 1nlfB1 ASP 228 HB2 0.02 0.00 0.11 -0.04 2.71 2.81 1nlfB1 ASP 228 HB3 0.02 -0.07 -0.15 -0.04 2.70 2.47 1nlfB1 GLN 229 H 0.08 0.34 -0.91 -0.55 8.47 7.44 1nlfB1 GLN 229 HA 0.23 0.21 0.90 -0.75 4.36 4.94 1nlfB1 GLN 229 HB2 0.16 0.22 -0.01 -0.04 2.15 2.48 1nlfB1 GLN 229 HB3 0.34 -0.03 0.07 -0.04 2.02 2.36 1nlfB1 GLN 229 HG2 0.11 0.06 -0.15 -0.04 2.40 2.37 1nlfB1 GLN 229 HG3 0.12 -0.02 -0.01 -0.04 2.39 2.44 1nlfB1 GLN 229 HE21 0.16 -0.02 -0.04 -0.04 6.97 7.03 1nlfB1 GLN 229 HE22 0.10 -0.04 -0.22 -0.04 7.69 7.49 1nlfB1 ARG 230 H 0.09 -0.03 -0.06 -0.55 8.46 7.90 1nlfB1 ARG 230 HA 0.26 0.13 0.31 -0.75 4.34 4.28 1nlfB1 ARG 230 HB2 0.08 0.08 -0.08 -0.04 1.90 1.94 1nlfB1 ARG 230 HB3 0.05 -0.01 -0.03 -0.04 1.80 1.78 1nlfB1 ARG 230 HG2 0.04 -0.18 -0.04 -0.04 1.67 1.45 1nlfB1 ARG 230 HG3 0.05 0.15 -0.28 -0.04 1.67 1.55 1nlfB1 ARG 230 HD2 0.05 0.06 -0.56 -0.04 3.22 2.73 1nlfB1 ARG 230 HD3 0.04 -0.11 -0.08 -0.04 3.22 3.02 1nlfB1 ARG 231 H -0.03 0.02 -0.57 -0.55 8.46 7.33 1nlfB1 ARG 231 HA -0.04 0.08 0.35 -0.75 4.34 3.97 1nlfB1 ARG 231 HB2 -0.24 0.03 0.03 -0.04 1.90 1.68 1nlfB1 ARG 231 HB3 -0.13 -0.07 0.00 -0.04 1.80 1.55 1nlfB1 ARG 231 HG2 -0.36 -0.07 -0.20 -0.04 1.67 1.01 1nlfB1 ARG 231 HG3 -0.98 0.06 -0.21 -0.04 1.67 0.50 1nlfB1 ARG 231 HD2 -0.27 -0.03 -0.04 -0.04 3.22 2.84 1nlfB1 ARG 231 HD3 -0.15 -0.08 -0.05 -0.04 3.22 2.89 1nlfB1 PHE 232 H 0.02 0.40 -0.43 -0.55 8.34 7.78 1nlfB1 PHE 232 HA -0.20 0.12 0.63 -0.75 4.62 4.42 1nlfB1 PHE 232 HB2 -0.63 0.13 0.09 -0.04 3.15 2.70 1nlfB1 PHE 232 HB3 -0.73 -0.05 0.13 -0.04 3.06 2.37 1nlfB1 PHE 232 HD2 -0.13 0.14 0.10 -0.04 7.28 7.34 1nlfB1 PHE 232 HE2 -0.06 -0.01 0.01 -0.04 7.38 7.28 1nlfB1 PHE 232 HZ -0.04 -0.04 -0.01 -0.04 7.32 7.19 1nlfB1 PHE 233 H 0.19 0.40 -0.14 -0.55 8.34 8.25 1nlfB1 PHE 233 HA 0.18 0.44 1.29 -0.75 4.62 5.77 1nlfB1 PHE 233 HB2 -0.12 -0.10 0.07 -0.04 3.15 2.96 1nlfB1 PHE 233 HB3 0.02 0.04 0.04 -0.04 3.06 3.11 1nlfB1 PHE 233 HD2 0.00 0.06 -0.12 -0.04 7.28 7.18 1nlfB1 PHE 233 HE2 0.00 0.02 -0.11 -0.04 7.38 7.25 1nlfB1 PHE 233 HZ -0.06 -0.03 -0.08 -0.04 7.32 7.11 1nlfB1 VAL 234 H 0.49 0.65 0.38 -0.55 8.24 9.20 1nlfB1 VAL 234 HA 0.36 0.05 0.86 -0.75 4.13 4.64 1nlfB1 VAL 234 HB 0.26 -0.01 -0.10 -0.04 2.12 2.24 1nlfB1 VAL 234 HG13 0.16 -0.01 -0.16 -0.04 0.97 0.92 1nlfB1 VAL 234 HG23 0.17 0.06 -0.27 -0.04 0.95 0.87 1nlfB1 ARG 235 H 0.06 0.55 0.26 -0.55 8.46 8.77 1nlfB1 ARG 235 HA -0.48 0.43 1.27 -0.75 4.34 4.82 1nlfB1 ARG 235 HB2 -0.80 0.02 -0.05 -0.04 1.90 1.03 1nlfB1 ARG 235 HB3 -2.43 -0.02 -0.04 -0.04 1.80 -0.73 1nlfB1 ARG 235 HG2 -0.17 0.29 0.15 -0.04 1.67 1.89 1nlfB1 ARG 235 HG3 -0.08 -0.11 0.03 -0.04 1.67 1.46 1nlfB1 ARG 235 HD2 -0.87 -0.02 -0.08 -0.04 3.22 2.21 1nlfB1 ARG 235 HD3 -0.04 -0.06 -0.08 -0.04 3.22 3.00 1nlfB1 PHE 236 H -0.34 0.74 0.42 -0.55 8.34 8.61 1nlfB1 PHE 236 HA -0.35 0.35 1.07 -0.75 4.62 4.94 1nlfB1 PHE 236 HB2 0.15 -0.03 -0.04 -0.04 3.15 3.19 1nlfB1 PHE 236 HB3 -0.18 0.03 0.11 -0.04 3.06 2.98 1nlfB1 PHE 236 HD2 0.08 0.12 -0.01 -0.04 7.28 7.43 1nlfB1 PHE 236 HE2 -0.01 -0.04 -0.09 -0.04 7.38 7.19 1nlfB1 PHE 236 HZ 0.06 0.01 -0.11 -0.04 7.32 7.23 1nlfB1 GLY 237 H -1.33 0.40 0.33 -0.55 8.43 7.29 1nlfB1 GLY 237 HA2 -0.53 0.15 0.48 -0.51 4.01 3.61 1nlfB1 GLY 237 HA3 -0.58 0.04 0.26 -0.51 4.01 3.22 1nlfB1 VAL 238 H -0.17 0.27 0.10 -0.55 8.24 7.88 1nlfB1 VAL 238 HA -0.54 0.12 0.97 -0.75 4.13 3.92 1nlfB1 VAL 238 HB -0.08 -0.01 0.14 -0.04 2.12 2.12 1nlfB1 VAL 238 HG13 -0.36 0.00 -0.19 -0.04 0.97 0.37 1nlfB1 VAL 238 HG23 -0.25 0.01 -0.09 -0.04 0.95 0.58 1nlfB1 SER 239 H -0.22 0.40 0.28 -0.55 8.46 8.37 1nlfB1 SER 239 HA -0.03 0.12 0.65 -0.75 4.49 4.48 1nlfB1 SER 239 HB2 -0.09 -0.02 -0.01 -0.04 3.95 3.78 1nlfB1 SER 239 HB3 0.05 -0.05 -0.09 -0.04 3.93 3.80 1nlfB1 LYS 240 H -0.32 0.41 0.14 -0.55 8.42 8.10 1nlfB1 LYS 240 HA -0.11 0.16 0.74 -0.75 4.32 4.36 1nlfB1 LYS 240 HB2 -0.11 -0.00 -0.20 -0.04 1.87 1.51 1nlfB1 LYS 240 HB3 -0.17 -0.16 -0.03 -0.04 1.79 1.39 1nlfB1 LYS 240 HG2 -0.06 0.19 -0.32 -0.04 1.46 1.23 1nlfB1 LYS 240 HG3 -0.06 -0.00 0.01 -0.04 1.46 1.37 1nlfB1 LYS 240 HD2 -0.05 -0.11 -0.09 -0.04 1.69 1.40 1nlfB1 LYS 240 HD3 -0.04 0.02 -0.21 -0.04 1.68 1.41 1nlfB1 LYS 240 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1nlfB1 LYS 240 HE3 -0.03 -0.09 -0.03 -0.04 2.99 2.80 1nlfB1 ALA 241 H -0.07 0.33 0.18 -0.55 8.40 8.30 1nlfB1 ALA 241 HA 0.08 0.19 0.72 -0.75 4.34 4.59 1nlfB1 ALA 241 HB3 0.06 0.03 -0.02 -0.04 1.41 1.45 1nlfB1 ASN 242 H -0.06 0.13 0.26 -0.55 8.53 8.31 1nlfB1 ASN 242 HA -0.23 0.21 1.04 -0.75 4.76 5.03 1nlfB1 ASN 242 HB2 -0.74 -0.01 0.12 -0.04 2.88 2.21 1nlfB1 ASN 242 HB3 -1.04 -0.02 0.06 -0.04 2.79 1.74 1nlfB1 ASN 242 HD21 -0.05 0.00 -0.00 -0.04 7.03 6.94 1nlfB1 ASN 242 HD22 -0.08 -0.01 0.03 -0.04 7.74 7.64 1nlfB1 TYR 243 H 0.01 0.12 0.21 -0.55 8.29 8.09 1nlfB1 TYR 243 HA 0.10 0.23 0.95 -0.75 4.56 5.08 1nlfB1 TYR 243 HB2 0.24 0.00 -0.05 -0.04 3.06 3.21 1nlfB1 TYR 243 HB3 0.16 -0.05 0.08 -0.04 2.98 3.13 1nlfB1 TYR 243 HD2 0.06 0.02 -0.03 -0.04 7.15 7.17 1nlfB1 TYR 243 HE2 0.03 0.01 -0.03 -0.04 6.85 6.81 1nlfB1 GLY 244 H 0.28 0.07 0.08 -0.55 8.43 8.32 1nlfB1 GLY 244 HA2 0.11 -0.03 0.36 -0.51 4.01 3.93 1nlfB1 GLY 244 HA3 -0.08 0.13 0.57 -0.51 4.01 4.11 1nlfB1 ALA 245 H -0.02 0.05 0.11 -0.55 8.40 8.00 1nlfB1 ALA 245 HA 0.03 0.08 0.43 -0.75 4.34 4.12 1nlfB1 ALA 245 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1nlfB1 PRO 246 HA 0.04 0.05 0.36 -0.51 4.44 4.39 1nlfB1 PRO 246 HB2 0.00 -0.03 0.00 -0.04 2.28 2.21 1nlfB1 PRO 246 HB3 0.01 0.04 0.01 -0.04 2.02 2.03 1nlfB1 PRO 246 HG2 0.01 -0.00 0.05 -0.04 2.03 2.05 1nlfB1 PRO 246 HG3 0.02 0.09 0.05 -0.04 2.03 2.14 1nlfB1 PRO 246 HD2 0.02 0.06 0.17 -0.04 3.68 3.88 1nlfB1 PRO 246 HD3 0.02 0.13 0.20 -0.04 3.65 3.96 1nlfB1 PHE 247 H 0.13 0.17 0.12 -0.55 8.34 8.21 1nlfB1 PHE 247 HA -0.04 0.12 0.73 -0.75 4.62 4.67 1nlfB1 PHE 247 HB2 -0.03 0.04 -0.01 -0.04 3.15 3.11 1nlfB1 PHE 247 HB3 -0.09 -0.07 0.10 -0.04 3.06 2.97 1nlfB1 PHE 247 HD2 -0.13 -0.10 -0.09 -0.04 7.28 6.91 1nlfB1 PHE 247 HE2 -0.10 -0.09 -0.08 -0.04 7.38 7.07 1nlfB1 PHE 247 HZ 0.24 -0.00 -0.07 -0.04 7.32 7.45 1nlfB1 ALA 248 H -0.45 0.16 0.09 -0.55 8.40 7.65 1nlfB1 ALA 248 HA -0.19 0.02 0.56 -0.75 4.34 3.97 1nlfB1 ALA 248 HB3 -0.20 0.02 0.07 -0.04 1.41 1.25 1nlfB1 ASP 249 H -0.19 0.04 0.18 -0.55 8.40 7.89 1nlfB1 ASP 249 HA -0.32 0.12 0.52 -0.75 4.63 4.20 1nlfB1 ASP 249 HB2 -0.21 -0.06 0.08 -0.04 2.71 2.47 1nlfB1 ASP 249 HB3 -0.42 0.02 -0.06 -0.04 2.70 2.19 1nlfB1 ARG 250 H -0.41 0.64 0.42 -0.55 8.46 8.56 1nlfB1 ARG 250 HA -0.39 0.18 1.05 -0.75 4.34 4.42 1nlfB1 ARG 250 HB2 -0.31 -0.08 0.10 -0.04 1.90 1.56 1nlfB1 ARG 250 HB3 -0.63 0.08 -0.05 -0.04 1.80 1.17 1nlfB1 ARG 250 HG2 -0.21 -0.01 -0.01 -0.04 1.67 1.39 1nlfB1 ARG 250 HG3 -0.41 0.25 -0.28 -0.04 1.67 1.19 1nlfB1 ARG 250 HD2 0.22 -0.10 -0.08 -0.04 3.22 3.23 1nlfB1 ARG 250 HD3 0.14 0.05 -0.10 -0.04 3.22 3.27 1nlfB1 TRP 251 H -0.19 0.21 0.19 -0.55 7.97 7.62 1nlfB1 TRP 251 HA -0.25 0.12 0.95 -0.75 4.62 4.68 1nlfB1 TRP 251 HB2 -0.33 -0.02 0.19 -0.04 3.23 3.03 1nlfB1 TRP 251 HB3 -0.15 0.10 0.00 -0.04 3.23 3.13 1nlfB1 TRP 251 HD1 -1.20 0.02 -0.05 -0.04 7.22 5.94 1nlfB1 TRP 251 HE1 -2.36 -0.02 -0.12 -0.04 10.20 7.66 1nlfB1 TRP 251 HE3 -0.02 0.15 -0.21 -0.04 7.59 7.47 1nlfB1 TRP 251 HZ2 -0.20 -0.04 -0.10 -0.04 7.44 7.05 1nlfB1 TRP 251 HZ3 0.03 -0.03 -0.25 -0.04 7.13 6.84 1nlfB1 TRP 251 HH2 -0.01 -0.13 -0.08 -0.04 7.19 6.93 1nlfB1 PHE 252 H 0.31 0.58 0.40 -0.55 8.34 9.08 1nlfB1 PHE 252 HA 0.18 0.41 1.00 -0.75 4.62 5.45 1nlfB1 PHE 252 HB2 0.13 -0.06 0.03 -0.04 3.15 3.21 1nlfB1 PHE 252 HB3 0.09 -0.04 -0.06 -0.04 3.06 3.01 1nlfB1 PHE 252 HD2 0.06 0.03 -0.27 -0.04 7.28 7.07 1nlfB1 PHE 252 HE2 -0.04 0.13 -0.08 -0.04 7.38 7.34 1nlfB1 PHE 252 HZ 0.11 -0.02 -0.12 -0.04 7.32 7.25 1nlfB1 ARG 253 H 0.30 0.75 0.30 -0.55 8.46 9.25 1nlfB1 ARG 253 HA -0.14 0.27 0.97 -0.75 4.34 4.69 1nlfB1 ARG 253 HB2 0.07 0.03 -0.03 -0.04 1.90 1.94 1nlfB1 ARG 253 HB3 0.07 -0.09 0.01 -0.04 1.80 1.75 1nlfB1 ARG 253 HG2 -0.51 0.09 -0.24 -0.04 1.67 0.97 1nlfB1 ARG 253 HG3 -0.69 -0.00 0.00 -0.04 1.67 0.95 1nlfB1 ARG 253 HD2 -0.13 -0.02 -0.06 -0.04 3.22 2.97 1nlfB1 ARG 253 HD3 -0.43 -0.06 -0.11 -0.04 3.22 2.58 1nlfB1 ARG 254 H -0.12 0.70 0.31 -0.55 8.46 8.79 1nlfB1 ARG 254 HA 0.04 0.13 0.54 -0.75 4.34 4.30 1nlfB1 ARG 254 HB2 0.03 -0.02 0.20 -0.04 1.90 2.07 1nlfB1 ARG 254 HB3 0.03 -0.06 -0.04 -0.04 1.80 1.69 1nlfB1 ARG 254 HG2 0.05 -0.01 -0.11 -0.04 1.67 1.56 1nlfB1 ARG 254 HG3 0.07 0.02 -0.18 -0.04 1.67 1.54 1nlfB1 ARG 254 HD2 0.01 0.11 -0.16 -0.04 3.22 3.15 1nlfB1 ARG 254 HD3 0.00 -0.07 -0.03 -0.04 3.22 3.08 1nlfB1 HIS 255 H 0.15 0.76 0.13 -0.55 8.41 8.90 1nlfB1 HIS 255 HA 0.03 0.12 0.73 -0.75 4.63 4.76 1nlfB1 HIS 255 HB2 0.02 0.16 0.03 -0.04 3.26 3.43 1nlfB1 HIS 255 HB3 0.08 -0.16 0.13 -0.04 3.20 3.20 1nlfB1 HIS 255 HD2 -0.01 0.27 -0.03 -0.04 6.97 7.16 1nlfB1 HIS 255 HE1 -0.00 -0.04 -0.06 -0.04 7.75 7.61 1nlfB1 ASP 256 H 0.17 0.13 0.12 -0.55 8.40 8.27 1nlfB1 ASP 256 HA 0.08 0.01 0.37 -0.75 4.63 4.34 1nlfB1 ASP 256 HB2 0.10 0.05 0.10 -0.04 2.71 2.92 1nlfB1 ASP 256 HB3 0.07 0.02 0.02 -0.04 2.70 2.77 1nlfB1 GLY 257 H 0.06 0.13 0.15 -0.55 8.43 8.22 1nlfB1 GLY 257 HA2 0.05 -0.01 0.35 -0.51 4.01 3.89 1nlfB1 GLY 257 HA3 0.06 0.10 0.45 -0.51 4.01 4.11 1nlfB1 GLY 258 H 0.06 0.60 -0.55 -0.55 8.43 7.99 1nlfB1 GLY 258 HA2 0.03 0.03 0.19 -0.51 4.01 3.76 1nlfB1 GLY 258 HA3 0.02 0.03 0.61 -0.51 4.01 4.16 1nlfB1 VAL 259 H 0.03 0.29 -0.36 -0.55 8.24 7.65 1nlfB1 VAL 259 HA -0.10 -0.02 0.28 -0.75 4.13 3.54 1nlfB1 VAL 259 HB -0.11 -0.05 -0.05 -0.04 2.12 1.87 1nlfB1 VAL 259 HG13 -0.62 0.02 -0.18 -0.04 0.97 0.16 1nlfB1 VAL 259 HG23 -0.03 0.04 -0.17 -0.04 0.95 0.75 1nlfB1 LEU 260 H -0.17 0.06 0.13 -0.55 8.37 7.84 1nlfB1 LEU 260 HA 0.02 0.34 0.79 -0.75 4.35 4.75 1nlfB1 LEU 260 HB2 -0.40 -0.08 0.03 -0.04 1.64 1.15 1nlfB1 LEU 260 HB3 -0.38 0.04 -0.08 -0.04 1.64 1.18 1nlfB1 LEU 260 HG -0.09 0.03 -0.02 -0.04 1.64 1.51 1nlfB1 LEU 260 HD13 -0.12 -0.03 -0.08 -0.04 0.93 0.66 1nlfB1 LEU 260 HD23 0.06 0.01 -0.21 -0.04 0.89 0.72 1nlfB1 LYS 261 H 0.16 0.51 0.31 -0.55 8.42 8.85 1nlfB1 LYS 261 HA -0.04 0.25 0.73 -0.75 4.32 4.51 1nlfB1 LYS 261 HB2 0.10 -0.00 0.01 -0.04 1.87 1.94 1nlfB1 LYS 261 HB3 0.05 -0.06 0.01 -0.04 1.79 1.75 1nlfB1 LYS 261 HG2 -0.29 0.00 -0.41 -0.04 1.46 0.72 1nlfB1 LYS 261 HG3 -0.38 -0.06 -0.08 -0.04 1.46 0.89 1nlfB1 LYS 261 HD2 -0.04 -0.04 0.08 -0.04 1.69 1.65 1nlfB1 LYS 261 HD3 -0.10 0.18 0.12 -0.04 1.68 1.83 1nlfB1 LYS 261 HE2 -0.03 -0.01 0.05 -0.04 2.99 2.96 1nlfB1 LYS 261 HE3 -0.20 -0.01 -0.03 -0.04 2.99 2.71 1nlfB1 PRO 262 HA 0.44 0.18 0.46 -0.51 4.44 5.02 1nlfB1 PRO 262 HB2 0.14 -0.16 0.14 -0.04 2.28 2.35 1nlfB1 PRO 262 HB3 0.16 0.05 0.03 -0.04 2.02 2.22 1nlfB1 PRO 262 HG2 0.12 0.01 -0.02 -0.04 2.03 2.10 1nlfB1 PRO 262 HG3 0.26 0.22 -0.14 -0.04 2.03 2.32 1nlfB1 PRO 262 HD2 0.09 0.02 0.22 -0.04 3.68 3.96 1nlfB1 PRO 262 HD3 0.07 0.32 0.27 -0.04 3.65 4.27 1nlfB1 ALA 263 H 0.16 0.04 -0.04 -0.55 8.40 8.02 1nlfB1 ALA 263 HA 0.14 -0.06 0.34 -0.75 4.34 4.01 1nlfB1 ALA 263 HB3 0.25 0.03 -0.07 -0.04 1.41 1.59 1nlfB1 VAL 264 H 0.10 -0.00 0.03 -0.55 8.24 7.82 1nlfB1 VAL 264 HA 0.07 0.14 0.48 -0.75 4.13 4.07 1nlfB1 VAL 264 HB 0.07 -0.06 0.08 -0.04 2.12 2.16 1nlfB1 VAL 264 HG13 0.08 0.02 -0.08 -0.04 0.97 0.95 1nlfB1 VAL 264 HG23 0.07 -0.01 0.00 -0.04 0.95 0.97 1nlfB1 LEU 265 H 0.02 0.14 0.22 -0.55 8.37 8.21 1nlfB1 LEU 265 HA 0.01 0.17 0.82 -0.75 4.35 4.59 1nlfB1 LEU 265 HB2 -0.27 -0.07 0.01 -0.04 1.64 1.27 1nlfB1 LEU 265 HB3 -0.04 0.13 0.08 -0.04 1.64 1.78 1nlfB1 LEU 265 HG -0.25 0.17 -0.11 -0.04 1.64 1.42 1nlfB1 LEU 265 HD13 -1.34 -0.02 -0.07 -0.04 0.93 -0.54 1nlfB1 LEU 265 HD23 -0.39 0.02 -0.15 -0.04 0.89 0.33 1nlfB1 GLU 266 H 0.15 0.33 0.16 -0.55 8.60 8.69 1nlfB1 GLU 266 HA 0.27 0.12 0.89 -0.75 4.29 4.82 1nlfB1 GLU 266 HB2 0.04 0.01 0.01 -0.04 2.09 2.11 1nlfB1 GLU 266 HB3 0.03 0.01 0.02 -0.04 1.99 2.02 1nlfB1 GLU 266 HG2 0.09 0.06 -0.15 -0.04 2.34 2.30 1nlfB1 GLU 266 HG3 0.08 -0.02 -0.37 -0.04 2.34 1.98 1nlfB1 ARG 267 H -0.17 0.08 0.11 -0.55 8.46 7.92 1nlfB1 ARG 267 HA -0.80 0.16 0.50 -0.75 4.34 3.45 1nlfB1 ARG 267 HB2 -0.31 -0.07 0.09 -0.04 1.90 1.56 1nlfB1 ARG 267 HB3 -0.45 0.06 -0.08 -0.04 1.80 1.30 1nlfB1 ARG 267 HG2 -1.63 0.06 -0.00 -0.04 1.67 0.06 1nlfB1 ARG 267 HG3 -1.04 -0.03 0.04 -0.04 1.67 0.60 1nlfB1 ARG 267 HD2 -0.22 -0.03 0.00 -0.04 3.22 2.93 1nlfB1 ARG 267 HD3 -0.33 0.01 -0.02 -0.04 3.22 2.84 1nlfB1 GLN 268 H -0.32 0.61 0.16 -0.55 8.47 8.37 1nlfB1 GLN 268 HA -0.11 0.06 0.60 -0.75 4.36 4.16 1nlfB1 GLN 268 HB2 -0.14 0.09 0.06 -0.04 2.15 2.11 1nlfB1 GLN 268 HB3 -0.09 0.01 -0.07 -0.04 2.02 1.83 1nlfB1 GLN 268 HG2 -0.08 0.06 -0.17 -0.04 2.40 2.18 1nlfB1 GLN 268 HG3 -0.06 -0.06 0.02 -0.04 2.39 2.25 1nlfB1 GLN 268 HE21 -0.03 -0.05 -0.01 -0.04 6.97 6.84 1nlfB1 GLN 268 HE22 -0.04 0.07 -0.06 -0.04 7.69 7.61 1nlfB1 ARG 269 H -0.10 0.21 0.04 -0.55 8.46 8.07 1nlfB1 ARG 269 HA -0.10 0.04 0.31 -0.75 4.34 3.83 1nlfB1 ARG 269 HB2 -0.06 -0.06 0.15 -0.04 1.90 1.88 1nlfB1 ARG 269 HB3 -0.06 -0.01 -0.01 -0.04 1.80 1.68 1nlfB1 ARG 269 HG2 -0.06 -0.02 0.02 -0.04 1.67 1.57 1nlfB1 ARG 269 HG3 -0.09 0.01 -0.02 -0.04 1.67 1.52 1nlfB1 ARG 269 HD2 -0.06 -0.00 0.03 -0.04 3.22 3.15 1nlfB1 ARG 269 HD3 -0.07 0.11 0.10 -0.04 3.22 3.33 1nlfB1 LYS 270 H -0.05 0.08 -0.04 -0.55 8.42 7.85 1nlfB1 LYS 270 HA -0.04 0.10 0.82 -0.75 4.32 4.44 1nlfB1 LYS 270 HB2 -0.03 -0.03 0.10 -0.04 1.87 1.86 1nlfB1 LYS 270 HB3 -0.03 0.09 0.01 -0.04 1.79 1.82 1nlfB1 LYS 270 HG2 -0.03 0.03 -0.01 -0.04 1.46 1.40 1nlfB1 LYS 270 HG3 -0.03 -0.07 -0.08 -0.04 1.46 1.23 1nlfB1 LYS 270 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 1nlfB1 LYS 270 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1nlfB1 LYS 270 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 1nlfB1 LYS 270 HE3 -0.03 0.03 0.01 -0.04 2.99 2.97 1nlfB1 SER 271 H -0.04 0.08 0.14 -0.55 8.46 8.10 1nlfB1 SER 271 HA -0.04 0.11 0.34 -0.75 4.49 4.14 1nlfB1 SER 271 HB2 -0.03 -0.14 0.11 -0.04 3.95 3.85 1nlfB1 SER 271 HB3 -0.03 0.03 0.15 -0.04 3.93 4.04 1nlfB1 LYS 272 H -0.03 0.11 0.14 -0.55 8.42 8.08 1nlfB1 LYS 272 HA -0.02 0.20 0.70 -0.75 4.32 4.45 1nlfB1 LYS 272 HB2 -0.02 -0.06 0.05 -0.04 1.87 1.80 1nlfB1 LYS 272 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 1nlfB1 LYS 272 HG2 -0.02 0.06 -0.02 -0.04 1.46 1.44 1nlfB1 LYS 272 HG3 -0.03 0.04 -0.01 -0.04 1.46 1.43 1nlfB1 LYS 272 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 1nlfB1 LYS 272 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 1nlfB1 LYS 272 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1nlfB1 LYS 272 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 1nlfB1 GLY 273 H -0.02 0.13 -0.19 -0.55 8.43 7.80 1nlfB1 GLY 273 HA2 -0.01 0.11 0.29 -0.51 4.01 3.89 1nlfB1 GLY 273 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 1nlfB1 VAL 274 H -0.01 0.19 0.05 -0.55 8.24 7.92 1nlfB1 VAL 274 HA -0.01 0.25 0.94 -0.75 4.13 4.56 1nlfB1 VAL 274 HB -0.00 -0.04 0.17 -0.04 2.12 2.21 1nlfB1 VAL 274 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 1nlfB1 VAL 274 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.80 1nlfB1 PRO 275 HA -0.00 0.07 0.18 -0.51 4.44 4.18 1nlfB1 PRO 275 HB2 -0.01 0.04 0.06 -0.04 2.28 2.33 1nlfB1 PRO 275 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 1nlfB1 PRO 275 HG2 -0.02 0.09 0.03 -0.04 2.03 2.10 1nlfB1 PRO 275 HG3 -0.02 -0.01 -0.04 -0.04 2.03 1.92 1nlfB1 PRO 275 HD2 -0.01 0.12 0.14 -0.04 3.68 3.89 1nlfB1 PRO 275 HD3 -0.01 0.34 0.08 -0.04 3.65 4.01